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 2a01_1_B DATA FIRST_RESID 1 DATA SEQUENCE DEPPQSPWDR VKDLATVYVD VLKDSGRDYV SQFEGSALGK QLNLKLLDNW DATA SEQUENCE DSVTSTFSKL REQLGPVTQE FWDNLEKETE GLRQEMSKDL EEVKAKVQPY DATA SEQUENCE LDDFQKKWQE EMELYRQKVE PLRAELQEGA RQKLHELQEK LSPLGEEMRD DATA SEQUENCE RARAHVDALR THLAPYSDEL RQRLAARLEA LKENGGARLA EYHAKATEHL DATA SEQUENCE STLSEKAKPA LEDLRQGLLP VLESFKVSFL SALEEYTKKL NTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 E N 1.611 121.797 120.200 -0.024 0.000 1.651 2 E HA -0.233 4.117 4.350 0.001 0.000 0.209 2 E C -2.032 174.548 176.600 -0.033 0.000 1.313 2 E CA 0.278 56.660 56.400 -0.031 0.000 0.660 2 E CB -0.761 28.917 29.700 -0.036 0.000 0.983 2 E HN 0.261 nan 8.360 nan 0.000 0.283 3 P HA -0.025 nan 4.420 nan 0.000 0.200 3 P C -0.863 176.414 177.300 -0.038 0.000 1.048 3 P CA 0.545 63.627 63.100 -0.030 0.000 0.734 3 P CB -0.901 30.785 31.700 -0.023 0.000 0.648 4 P HA -0.016 nan 4.420 nan 0.000 0.216 4 P C 0.666 177.931 177.300 -0.058 0.000 1.154 4 P CA 0.836 63.909 63.100 -0.045 0.000 0.857 4 P CB -0.316 31.361 31.700 -0.038 0.000 0.787 5 Q N -0.618 119.151 119.800 -0.052 0.000 2.397 5 Q HA -0.160 4.180 4.340 0.001 0.000 0.253 5 Q C 1.190 177.142 176.000 -0.080 0.000 1.026 5 Q CA 1.041 56.809 55.803 -0.057 0.000 1.066 5 Q CB -2.313 26.385 28.738 -0.067 0.000 1.553 5 Q HN 0.343 nan 8.270 nan 0.000 0.538 6 S N -0.741 114.893 115.700 -0.110 0.000 2.470 6 S HA 0.045 4.515 4.470 0.001 0.000 0.222 6 S C -1.453 173.003 174.600 -0.240 0.000 1.024 6 S CA 0.006 58.087 58.200 -0.199 0.000 0.931 6 S CB -0.105 62.963 63.200 -0.221 0.000 0.791 6 S HN 0.244 nan 8.310 nan 0.000 0.513 7 P HA -0.117 nan 4.420 nan 0.000 0.286 7 P C -0.624 176.764 177.300 0.146 0.000 1.402 7 P CA 0.576 63.671 63.100 -0.007 0.000 0.755 7 P CB -1.197 30.523 31.700 0.034 0.000 1.377 8 W N -2.481 118.855 121.300 0.059 0.000 5.538 8 W HA -0.234 4.426 4.660 0.001 0.000 0.377 8 W C 0.888 177.464 176.519 0.096 0.000 1.406 8 W CA -0.140 57.253 57.345 0.080 0.000 0.940 8 W CB -1.931 27.572 29.460 0.072 0.000 2.536 8 W HN 0.145 nan 8.180 nan 0.000 1.504 9 D N 0.012 120.599 120.400 0.312 0.000 2.084 9 D HA -0.150 4.490 4.640 0.001 0.000 0.196 9 D C 2.289 178.781 176.300 0.320 0.000 0.985 9 D CA 1.878 56.029 54.000 0.252 0.000 0.826 9 D CB -0.415 40.483 40.800 0.163 0.000 0.978 9 D HN 0.534 nan 8.370 nan 0.000 0.456 10 R N 0.858 121.591 120.500 0.389 0.000 2.211 10 R HA -0.080 4.260 4.340 0.001 0.000 0.240 10 R C 1.995 178.605 176.300 0.518 0.000 1.144 10 R CA 0.924 57.414 56.100 0.651 0.000 0.992 10 R CB -0.677 30.065 30.300 0.736 0.000 0.869 10 R HN 0.090 nan 8.270 nan 0.000 0.462 11 V N 1.369 121.559 119.914 0.459 0.000 2.407 11 V HA -0.118 4.002 4.120 0.001 0.000 0.245 11 V C 2.264 178.434 176.094 0.126 0.000 1.041 11 V CA 1.546 64.008 62.300 0.270 0.000 1.040 11 V CB -0.239 31.678 31.823 0.157 0.000 0.671 11 V HN 0.253 nan 8.190 nan 0.000 0.455 12 K N -0.054 120.439 120.400 0.155 0.000 2.062 12 K HA -0.085 4.235 4.320 0.001 0.000 0.205 12 K C 1.851 178.516 176.600 0.109 0.000 1.051 12 K CA 1.244 57.591 56.287 0.100 0.000 0.941 12 K CB -0.500 32.068 32.500 0.113 0.000 0.719 12 K HN 0.484 nan 8.250 nan 0.000 0.440 13 D N 1.283 121.772 120.400 0.149 0.000 2.084 13 D HA -0.115 4.525 4.640 0.001 0.000 0.194 13 D C 2.190 178.560 176.300 0.117 0.000 0.990 13 D CA 1.062 55.142 54.000 0.134 0.000 0.826 13 D CB -0.133 40.773 40.800 0.178 0.000 0.971 13 D HN 0.086 nan 8.370 nan 0.000 0.453 14 L N 0.938 122.231 121.223 0.117 0.000 2.093 14 L HA -0.112 4.228 4.340 0.001 0.000 0.208 14 L C 2.655 179.646 176.870 0.201 0.000 1.085 14 L CA 1.071 55.989 54.840 0.130 0.000 0.755 14 L CB -0.414 41.638 42.059 -0.012 0.000 0.904 14 L HN -0.048 nan 8.230 nan 0.000 0.435 15 A N -0.099 122.797 122.820 0.128 0.000 1.854 15 A HA -0.152 4.168 4.320 0.001 0.000 0.214 15 A C 2.400 180.048 177.584 0.107 0.000 1.192 15 A CA 2.139 54.240 52.037 0.106 0.000 0.611 15 A CB -0.997 18.025 19.000 0.036 0.000 0.832 15 A HN 0.362 nan 8.150 nan 0.000 0.442 16 T N -0.620 113.981 114.554 0.077 0.000 2.746 16 T HA -0.126 4.224 4.350 0.001 0.000 0.267 16 T C 1.845 176.584 174.700 0.065 0.000 1.039 16 T CA 1.429 63.566 62.100 0.062 0.000 1.142 16 T CB -0.561 68.335 68.868 0.046 0.000 0.866 16 T HN 0.190 nan 8.240 nan 0.000 0.444 17 V N 0.126 120.076 119.914 0.060 0.000 2.270 17 V HA -0.145 3.975 4.120 0.001 0.000 0.245 17 V C 2.000 178.097 176.094 0.005 0.000 1.043 17 V CA 1.481 63.784 62.300 0.005 0.000 1.014 17 V CB -0.588 31.208 31.823 -0.044 0.000 0.645 17 V HN 0.559 nan 8.190 nan 0.000 0.447 18 Y N -0.514 119.820 120.300 0.057 0.000 2.403 18 Y HA -0.155 4.395 4.550 0.001 0.000 0.291 18 Y C 2.325 178.267 175.900 0.069 0.000 1.143 18 Y CA 1.763 59.907 58.100 0.074 0.000 1.257 18 Y CB 0.043 38.561 38.460 0.097 0.000 0.984 18 Y HN 0.177 nan 8.280 nan 0.000 0.550 19 V N 0.313 120.343 119.914 0.192 0.000 2.302 19 V HA -0.234 3.887 4.120 0.001 0.000 0.243 19 V C 2.185 178.339 176.094 0.100 0.000 1.036 19 V CA 2.022 64.399 62.300 0.128 0.000 1.020 19 V CB -0.616 31.258 31.823 0.084 0.000 0.657 19 V HN 0.525 nan 8.190 nan 0.000 0.453 20 D N 0.006 120.451 120.400 0.075 0.000 2.137 20 D HA -0.122 4.518 4.640 0.001 0.000 0.202 20 D C 2.182 178.516 176.300 0.056 0.000 0.970 20 D CA 1.357 55.390 54.000 0.056 0.000 0.837 20 D CB -0.504 40.319 40.800 0.038 0.000 0.981 20 D HN 0.238 nan 8.370 nan 0.000 0.475 21 V N 0.468 120.405 119.914 0.039 0.000 2.469 21 V HA -0.186 3.934 4.120 0.001 0.000 0.251 21 V C 2.515 178.658 176.094 0.081 0.000 1.064 21 V CA 1.353 63.667 62.300 0.024 0.000 1.066 21 V CB -0.332 31.452 31.823 -0.065 0.000 0.667 21 V HN 0.249 nan 8.190 nan 0.000 0.461 22 L N -1.132 120.165 121.223 0.125 0.000 2.354 22 L HA 0.034 4.375 4.340 0.001 0.000 0.212 22 L C 2.405 179.362 176.870 0.145 0.000 1.091 22 L CA 0.578 55.521 54.840 0.171 0.000 0.828 22 L CB -0.434 41.765 42.059 0.233 0.000 0.973 22 L HN 0.220 nan 8.230 nan 0.000 0.461 23 K N 0.829 121.296 120.400 0.112 0.000 2.002 23 K HA -0.160 4.160 4.320 0.001 0.000 0.209 23 K C 1.645 178.300 176.600 0.092 0.000 1.048 23 K CA 1.728 58.069 56.287 0.090 0.000 0.930 23 K CB -0.204 32.337 32.500 0.068 0.000 0.714 23 K HN 0.169 nan 8.250 nan 0.000 0.438 24 D N 0.124 120.576 120.400 0.086 0.000 2.077 24 D HA -0.060 4.580 4.640 0.001 0.000 0.196 24 D C 0.196 176.579 176.300 0.139 0.000 0.986 24 D CA 0.710 54.759 54.000 0.081 0.000 0.829 24 D CB -0.688 40.143 40.800 0.051 0.000 0.983 24 D HN 0.002 nan 8.370 nan 0.000 0.453 25 S N -0.307 115.506 115.700 0.189 0.000 2.885 25 S HA 0.265 4.736 4.470 0.001 0.000 0.334 25 S C 1.461 176.286 174.600 0.375 0.000 1.224 25 S CA 0.780 59.193 58.200 0.355 0.000 1.080 25 S CB 0.298 63.680 63.200 0.302 0.000 0.801 25 S HN 0.548 nan 8.310 nan 0.000 0.510 26 G N 3.178 112.397 108.800 0.699 0.000 2.199 26 G HA2 -0.305 3.655 3.960 0.001 0.000 0.254 26 G HA3 -0.305 3.655 3.960 0.001 0.000 0.254 26 G C 0.900 175.960 174.900 0.266 0.000 0.982 26 G CA 0.554 45.884 45.100 0.383 0.000 0.632 26 G HN 0.617 nan 8.290 nan 0.000 0.529 27 R N 0.655 121.279 120.500 0.207 0.000 2.064 27 R HA 0.052 4.393 4.340 0.001 0.000 0.221 27 R C 2.461 178.796 176.300 0.059 0.000 1.136 27 R CA 1.800 57.964 56.100 0.107 0.000 0.980 27 R CB -0.197 30.147 30.300 0.073 0.000 0.876 27 R HN 0.467 nan 8.270 nan 0.000 0.437 28 D N -0.936 119.468 120.400 0.007 0.000 2.224 28 D HA -0.164 4.477 4.640 0.001 0.000 0.205 28 D C 1.468 177.654 176.300 -0.190 0.000 0.965 28 D CA 1.135 55.066 54.000 -0.114 0.000 0.852 28 D CB -0.481 40.202 40.800 -0.195 0.000 0.947 28 D HN 0.298 nan 8.370 nan 0.000 0.494 29 Y N 1.095 121.321 120.300 -0.123 0.000 2.109 29 Y HA -0.137 4.413 4.550 0.000 0.000 0.285 29 Y C 2.792 178.584 175.900 -0.180 0.000 1.131 29 Y CA 1.427 59.366 58.100 -0.268 0.000 1.121 29 Y CB -0.662 37.758 38.460 -0.067 0.000 0.987 29 Y HN 0.010 nan 8.280 nan 0.000 0.495 30 V N -2.810 117.228 119.914 0.207 0.000 2.828 30 V HA -0.222 3.899 4.120 0.001 0.000 0.260 30 V C 1.668 177.830 176.094 0.113 0.000 1.101 30 V CA 2.134 64.555 62.300 0.201 0.000 1.123 30 V CB -0.844 31.071 31.823 0.154 0.000 0.704 30 V HN 0.301 nan 8.190 nan 0.000 0.493 31 S N -0.157 115.561 115.700 0.030 0.000 2.371 31 S HA -0.069 4.402 4.470 0.001 0.000 0.221 31 S C 1.955 176.534 174.600 -0.035 0.000 1.036 31 S CA 1.344 59.543 58.200 -0.002 0.000 0.965 31 S CB -0.258 62.925 63.200 -0.028 0.000 0.845 31 S HN 0.706 nan 8.310 nan 0.000 0.475 32 Q N -0.041 119.672 119.800 -0.146 0.000 2.119 32 Q HA 0.022 4.362 4.340 0.001 0.000 0.201 32 Q C 1.587 177.540 176.000 -0.077 0.000 0.972 32 Q CA 1.280 56.962 55.803 -0.201 0.000 0.847 32 Q CB -0.203 28.293 28.738 -0.404 0.000 0.903 32 Q HN 0.562 nan 8.270 nan 0.000 0.433 33 F N 0.122 120.118 119.950 0.077 0.000 2.270 33 F HA -0.070 4.457 4.527 0.001 0.000 0.295 33 F C 2.375 178.213 175.800 0.063 0.000 1.087 33 F CA 0.343 58.393 58.000 0.083 0.000 1.365 33 F CB 0.150 39.224 39.000 0.123 0.000 1.056 33 F HN 0.111 nan 8.300 nan 0.000 0.506 34 E N 0.640 120.978 120.200 0.229 0.000 2.077 34 E HA -0.080 4.270 4.350 0.001 0.000 0.193 34 E C 1.766 178.428 176.600 0.103 0.000 0.989 34 E CA 0.959 57.444 56.400 0.141 0.000 0.800 34 E CB -0.234 29.526 29.700 0.099 0.000 0.746 34 E HN 0.339 nan 8.360 nan 0.000 0.452 35 G N -1.240 107.608 108.800 0.081 0.000 2.714 35 G HA2 0.124 4.085 3.960 0.001 0.000 0.197 35 G HA3 0.124 4.085 3.960 0.001 0.000 0.197 35 G C 0.480 175.418 174.900 0.063 0.000 1.449 35 G CA 0.338 45.470 45.100 0.053 0.000 1.065 35 G HN 0.214 nan 8.290 nan 0.000 0.575 36 S N -1.748 113.975 115.700 0.038 0.000 2.701 36 S HA -0.337 4.133 4.470 0.001 0.000 0.283 36 S C 1.622 176.241 174.600 0.031 0.000 1.340 36 S CA 2.200 60.419 58.200 0.031 0.000 1.349 36 S CB -1.235 61.985 63.200 0.034 0.000 1.696 36 S HN 1.399 nan 8.310 nan 0.000 0.755 37 A N -0.420 122.428 122.820 0.045 0.000 1.988 37 A HA 0.497 4.818 4.320 0.001 0.000 0.201 37 A C 0.647 178.256 177.584 0.040 0.000 1.410 37 A CA -0.056 52.003 52.037 0.037 0.000 0.832 37 A CB 0.206 19.242 19.000 0.059 0.000 0.981 37 A HN 0.335 nan 8.150 nan 0.000 0.492 38 L N 1.990 123.242 121.223 0.048 0.000 2.574 38 L HA 0.247 4.587 4.340 0.001 0.000 0.281 38 L C 1.123 178.010 176.870 0.028 0.000 1.212 38 L CA 1.502 56.365 54.840 0.039 0.000 1.082 38 L CB -1.281 40.804 42.059 0.043 0.000 1.362 38 L HN 0.726 nan 8.230 nan 0.000 0.451 39 G N 2.984 111.798 108.800 0.024 0.000 2.291 39 G HA2 -0.312 3.648 3.960 0.001 0.000 0.271 39 G HA3 -0.312 3.648 3.960 0.001 0.000 0.271 39 G C 0.948 175.857 174.900 0.015 0.000 1.099 39 G CA 0.443 45.553 45.100 0.017 0.000 0.919 39 G HN 0.627 nan 8.290 nan 0.000 0.496 40 K N -0.098 120.310 120.400 0.015 0.000 2.296 40 K HA 0.134 4.455 4.320 0.001 0.000 0.200 40 K C 2.040 178.644 176.600 0.008 0.000 1.048 40 K CA 1.819 58.112 56.287 0.011 0.000 0.966 40 K CB -0.167 32.338 32.500 0.008 0.000 0.754 40 K HN 0.707 nan 8.250 nan 0.000 0.466 41 Q N -0.427 119.378 119.800 0.009 0.000 2.475 41 Q HA -0.284 4.056 4.340 0.001 0.000 0.429 41 Q C 0.202 176.206 176.000 0.007 0.000 0.915 41 Q CA 2.269 58.077 55.803 0.008 0.000 0.986 41 Q CB -1.953 26.789 28.738 0.007 0.000 1.760 41 Q HN 0.504 nan 8.270 nan 0.000 0.998 42 L N 1.537 122.764 121.223 0.006 0.000 2.597 42 L HA 0.204 4.544 4.340 0.001 0.000 0.271 42 L C 0.352 177.227 176.870 0.007 0.000 1.157 42 L CA -0.070 54.774 54.840 0.007 0.000 0.928 42 L CB -0.117 41.946 42.059 0.006 0.000 1.216 42 L HN 0.299 nan 8.230 nan 0.000 0.481 43 N N 4.482 123.187 118.700 0.008 0.000 2.416 43 N HA 0.102 4.843 4.740 0.001 0.000 0.271 43 N C -0.805 174.712 175.510 0.011 0.000 1.245 43 N CA -0.600 52.454 53.050 0.008 0.000 0.940 43 N CB 0.551 39.043 38.487 0.010 0.000 1.175 43 N HN 0.570 nan 8.380 nan 0.000 0.483 44 L N 5.633 126.860 121.223 0.006 0.000 2.342 44 L HA 0.083 4.424 4.340 0.001 0.000 0.285 44 L C 1.220 178.107 176.870 0.029 0.000 1.095 44 L CA -0.158 54.692 54.840 0.016 0.000 0.843 44 L CB 0.409 42.476 42.059 0.013 0.000 1.201 44 L HN 0.478 nan 8.230 nan 0.000 0.445 45 K N 2.483 122.914 120.400 0.051 0.000 2.706 45 K HA 0.028 4.348 4.320 0.001 0.000 0.290 45 K C 1.320 178.000 176.600 0.133 0.000 1.063 45 K CA -0.643 55.696 56.287 0.088 0.000 0.967 45 K CB -0.227 32.331 32.500 0.096 0.000 1.157 45 K HN 0.297 nan 8.250 nan 0.000 0.476 46 L N -0.050 121.307 121.223 0.224 0.000 2.648 46 L HA -0.276 4.064 4.340 0.001 0.000 0.209 46 L C 1.864 178.889 176.870 0.259 0.000 1.084 46 L CA 1.626 56.680 54.840 0.356 0.000 0.844 46 L CB -0.742 41.428 42.059 0.185 0.000 0.889 46 L HN 0.620 nan 8.230 nan 0.000 0.453 47 L N -1.801 119.508 121.223 0.145 0.000 2.109 47 L HA -0.136 4.205 4.340 0.001 0.000 0.207 47 L C 2.022 178.949 176.870 0.094 0.000 1.086 47 L CA 1.497 56.400 54.840 0.106 0.000 0.760 47 L CB -0.591 41.503 42.059 0.058 0.000 0.910 47 L HN 0.332 nan 8.230 nan 0.000 0.437 48 D N -0.218 120.213 120.400 0.051 0.000 2.144 48 D HA -0.095 4.546 4.640 0.001 0.000 0.207 48 D C 1.890 178.220 176.300 0.051 0.000 0.970 48 D CA 1.134 55.099 54.000 -0.058 0.000 0.853 48 D CB -0.094 40.577 40.800 -0.215 0.000 1.007 48 D HN 0.276 nan 8.370 nan 0.000 0.469 49 N N -0.908 117.852 118.700 0.100 0.000 2.220 49 N HA -0.025 4.715 4.740 0.001 0.000 0.182 49 N C 1.598 177.070 175.510 -0.063 0.000 1.023 49 N CA 0.490 53.553 53.050 0.022 0.000 0.856 49 N CB 0.055 38.490 38.487 -0.086 0.000 0.997 49 N HN 0.154 nan 8.380 nan 0.000 0.429 50 W N 1.320 122.665 121.300 0.075 0.000 2.409 50 W HA 0.008 4.668 4.660 0.000 0.000 0.299 50 W C 1.578 178.127 176.519 0.051 0.000 1.203 50 W CA 0.619 57.998 57.345 0.056 0.000 1.298 50 W CB -0.134 29.350 29.460 0.040 0.000 1.127 50 W HN 0.066 nan 8.180 nan 0.000 0.528 51 D N -0.559 120.010 120.400 0.280 0.000 2.091 51 D HA -0.149 4.492 4.640 0.001 0.000 0.199 51 D C 2.207 178.633 176.300 0.210 0.000 0.980 51 D CA 1.872 55.993 54.000 0.200 0.000 0.831 51 D CB -0.524 40.369 40.800 0.155 0.000 0.987 51 D HN -0.138 nan 8.370 nan 0.000 0.460 52 S N -0.224 115.628 115.700 0.254 0.000 2.400 52 S HA -0.126 4.345 4.470 0.001 0.000 0.232 52 S C 2.106 176.848 174.600 0.236 0.000 1.025 52 S CA 0.521 58.938 58.200 0.362 0.000 0.993 52 S CB -0.186 63.181 63.200 0.280 0.000 0.808 52 S HN 0.084 nan 8.310 nan 0.000 0.478 53 V N 0.845 120.837 119.914 0.130 0.000 2.488 53 V HA -0.088 4.032 4.120 0.001 0.000 0.246 53 V C 2.683 178.744 176.094 -0.056 0.000 1.046 53 V CA 1.954 64.299 62.300 0.073 0.000 1.053 53 V CB -0.837 30.987 31.823 0.002 0.000 0.679 53 V HN 0.569 nan 8.190 nan 0.000 0.458 54 T N 0.091 114.622 114.554 -0.038 0.000 2.812 54 T HA -0.151 4.200 4.350 0.001 0.000 0.264 54 T C 2.177 176.761 174.700 -0.194 0.000 1.042 54 T CA 2.096 64.094 62.100 -0.170 0.000 1.140 54 T CB -0.237 68.642 68.868 0.018 0.000 0.870 54 T HN 0.684 nan 8.240 nan 0.000 0.445 55 S N 0.597 116.298 115.700 0.003 0.000 2.368 55 S HA -0.106 4.365 4.470 0.001 0.000 0.224 55 S C 2.191 176.869 174.600 0.130 0.000 1.029 55 S CA 1.726 59.984 58.200 0.097 0.000 0.988 55 S CB -1.300 62.039 63.200 0.232 0.000 0.838 55 S HN 0.603 nan 8.310 nan 0.000 0.462 56 T N 3.247 117.883 114.554 0.137 0.000 2.580 56 T HA -0.113 4.237 4.350 0.001 0.000 0.265 56 T C 1.543 176.334 174.700 0.152 0.000 1.063 56 T CA 1.931 64.105 62.100 0.124 0.000 1.170 56 T CB -0.869 68.105 68.868 0.178 0.000 0.863 56 T HN 0.733 nan 8.240 nan 0.000 0.418 57 F N 2.049 122.037 119.950 0.064 0.000 2.710 57 F HA 0.325 4.852 4.527 0.000 0.000 0.298 57 F C 2.398 178.225 175.800 0.044 0.000 1.137 57 F CA 0.269 58.291 58.000 0.037 0.000 1.444 57 F CB -1.036 37.977 39.000 0.020 0.000 1.111 57 F HN 0.214 nan 8.300 nan 0.000 0.580 58 S N 0.369 116.003 115.700 -0.110 0.000 2.388 58 S HA -0.095 4.375 4.470 0.001 0.000 0.223 58 S C 2.027 176.637 174.600 0.018 0.000 1.034 58 S CA 0.821 58.982 58.200 -0.065 0.000 0.963 58 S CB -0.442 62.684 63.200 -0.124 0.000 0.827 58 S HN 0.505 nan 8.310 nan 0.000 0.481 59 K N -0.124 120.310 120.400 0.057 0.000 2.137 59 K HA 0.177 4.498 4.320 0.001 0.000 0.202 59 K C 2.112 178.757 176.600 0.074 0.000 1.052 59 K CA 0.725 57.062 56.287 0.083 0.000 0.961 59 K CB -0.211 32.384 32.500 0.159 0.000 0.741 59 K HN 0.325 nan 8.250 nan 0.000 0.452 60 L N 1.607 122.879 121.223 0.083 0.000 2.044 60 L HA -0.026 4.315 4.340 0.001 0.000 0.205 60 L C 2.068 178.934 176.870 -0.007 0.000 1.075 60 L CA 1.547 56.411 54.840 0.040 0.000 0.747 60 L CB -0.345 41.750 42.059 0.060 0.000 0.903 60 L HN 0.054 nan 8.230 nan 0.000 0.435 61 R N -0.494 120.027 120.500 0.035 0.000 2.200 61 R HA -0.149 4.191 4.340 0.001 0.000 0.234 61 R C 1.922 178.224 176.300 0.003 0.000 1.127 61 R CA 1.460 57.575 56.100 0.025 0.000 0.989 61 R CB -0.119 30.237 30.300 0.093 0.000 0.869 61 R HN 0.564 nan 8.270 nan 0.000 0.459 62 E N -0.562 119.642 120.200 0.007 0.000 2.250 62 E HA -0.135 4.215 4.350 0.001 0.000 0.192 62 E C 1.762 178.348 176.600 -0.023 0.000 0.986 62 E CA 0.411 56.808 56.400 -0.004 0.000 0.849 62 E CB 0.248 29.951 29.700 0.006 0.000 0.797 62 E HN 0.144 nan 8.360 nan 0.000 0.482 63 Q N 0.823 120.603 119.800 -0.032 0.000 2.163 63 Q HA 0.005 4.346 4.340 0.001 0.000 0.198 63 Q C 1.951 177.885 176.000 -0.111 0.000 0.954 63 Q CA 0.873 56.637 55.803 -0.065 0.000 0.851 63 Q CB 0.147 28.854 28.738 -0.052 0.000 0.928 63 Q HN 0.221 nan 8.270 nan 0.000 0.459 64 L N -0.959 120.208 121.223 -0.094 0.000 2.156 64 L HA 0.078 4.418 4.340 0.001 0.000 0.208 64 L C 2.217 179.051 176.870 -0.059 0.000 1.095 64 L CA 0.814 55.610 54.840 -0.073 0.000 0.770 64 L CB -0.848 41.175 42.059 -0.061 0.000 0.914 64 L HN 0.349 nan 8.230 nan 0.000 0.439 65 G N 1.516 110.282 108.800 -0.057 0.000 2.476 65 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 65 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 65 G C -0.383 174.484 174.900 -0.054 0.000 1.164 65 G CA 0.923 45.991 45.100 -0.055 0.000 0.768 65 G HN 0.340 nan 8.290 nan 0.000 0.560 66 P HA -0.034 nan 4.420 nan 0.000 0.217 66 P C 2.326 179.609 177.300 -0.028 0.000 1.154 66 P CA 1.910 64.988 63.100 -0.037 0.000 0.841 66 P CB -0.340 31.338 31.700 -0.038 0.000 0.788 67 V N -0.715 119.163 119.914 -0.061 0.000 2.270 67 V HA -0.171 3.949 4.120 0.001 0.000 0.245 67 V C 2.572 178.661 176.094 -0.009 0.000 1.043 67 V CA 2.850 65.123 62.300 -0.044 0.000 1.014 67 V CB -2.808 28.927 31.823 -0.147 0.000 0.645 67 V HN 0.191 nan 8.190 nan 0.000 0.447 68 T N -2.105 112.408 114.554 -0.067 0.000 2.951 68 T HA -0.197 4.153 4.350 0.001 0.000 0.268 68 T C 1.958 176.675 174.700 0.028 0.000 1.073 68 T CA 1.608 63.630 62.100 -0.129 0.000 1.134 68 T CB -0.344 68.373 68.868 -0.252 0.000 0.884 68 T HN 0.604 nan 8.240 nan 0.000 0.479 69 Q N 1.490 121.281 119.800 -0.016 0.000 2.046 69 Q HA -0.155 4.185 4.340 0.001 0.000 0.200 69 Q C 2.477 178.535 176.000 0.098 0.000 0.975 69 Q CA 1.740 57.540 55.803 -0.005 0.000 0.836 69 Q CB -0.055 28.660 28.738 -0.038 0.000 0.896 69 Q HN 0.884 nan 8.270 nan 0.000 0.428 70 E N -0.577 119.684 120.200 0.102 0.000 2.028 70 E HA -0.194 4.157 4.350 0.001 0.000 0.190 70 E C 1.897 178.591 176.600 0.158 0.000 0.984 70 E CA 0.863 57.328 56.400 0.109 0.000 0.800 70 E CB -0.770 28.981 29.700 0.086 0.000 0.758 70 E HN 0.359 nan 8.360 nan 0.000 0.448 71 F N 0.617 120.600 119.950 0.054 0.000 2.192 71 F HA -0.157 4.370 4.527 0.001 0.000 0.301 71 F C 1.705 177.526 175.800 0.036 0.000 1.079 71 F CA 1.468 59.491 58.000 0.038 0.000 1.303 71 F CB -0.098 38.917 39.000 0.025 0.000 1.024 71 F HN 0.036 nan 8.300 nan 0.000 0.494 72 W N 1.291 122.620 121.300 0.048 0.000 2.380 72 W HA -0.178 4.482 4.660 0.001 0.000 0.317 72 W C 2.513 178.993 176.519 -0.064 0.000 1.196 72 W CA 2.254 59.594 57.345 -0.009 0.000 1.307 72 W CB -0.872 28.581 29.460 -0.010 0.000 1.157 72 W HN 0.275 nan 8.180 nan 0.000 0.483 73 D N -1.741 118.783 120.400 0.207 0.000 2.194 73 D HA -0.179 4.461 4.640 0.001 0.000 0.204 73 D C 1.572 177.863 176.300 -0.015 0.000 0.964 73 D CA 1.332 55.387 54.000 0.090 0.000 0.846 73 D CB -1.012 39.837 40.800 0.082 0.000 0.962 73 D HN 0.042 nan 8.370 nan 0.000 0.490 74 N N -0.450 118.222 118.700 -0.047 0.000 2.149 74 N HA -0.109 4.631 4.740 0.001 0.000 0.188 74 N C 1.354 176.744 175.510 -0.200 0.000 1.019 74 N CA 0.716 53.700 53.050 -0.110 0.000 0.857 74 N CB -0.153 38.270 38.487 -0.107 0.000 0.997 74 N HN 0.085 nan 8.380 nan 0.000 0.426 75 L N 1.244 122.280 121.223 -0.311 0.000 2.201 75 L HA 0.013 4.353 4.340 0.001 0.000 0.212 75 L C 1.975 178.696 176.870 -0.250 0.000 1.105 75 L CA 1.272 55.886 54.840 -0.377 0.000 0.775 75 L CB -0.659 41.067 42.059 -0.554 0.000 0.913 75 L HN 0.270 nan 8.230 nan 0.000 0.440 76 E N -0.472 119.627 120.200 -0.168 0.000 2.110 76 E HA -0.244 4.106 4.350 0.001 0.000 0.193 76 E C 2.022 178.558 176.600 -0.107 0.000 0.988 76 E CA 1.088 57.420 56.400 -0.114 0.000 0.804 76 E CB -0.020 29.652 29.700 -0.046 0.000 0.745 76 E HN 0.506 nan 8.360 nan 0.000 0.458 77 K N 0.709 121.048 120.400 -0.103 0.000 2.103 77 K HA -0.106 4.215 4.320 0.001 0.000 0.204 77 K C 2.041 178.575 176.600 -0.109 0.000 1.052 77 K CA 0.956 57.190 56.287 -0.088 0.000 0.945 77 K CB 0.008 32.465 32.500 -0.072 0.000 0.722 77 K HN 0.117 nan 8.250 nan 0.000 0.443 78 E N 0.054 120.168 120.200 -0.144 0.000 2.106 78 E HA -0.147 4.203 4.350 0.001 0.000 0.192 78 E C 2.012 178.505 176.600 -0.178 0.000 0.984 78 E CA 1.284 57.588 56.400 -0.160 0.000 0.806 78 E CB 0.006 29.588 29.700 -0.195 0.000 0.750 78 E HN 0.194 nan 8.360 nan 0.000 0.458 79 T N 0.018 114.450 114.554 -0.204 0.000 2.937 79 T HA -0.061 4.289 4.350 0.001 0.000 0.260 79 T C 1.626 176.234 174.700 -0.154 0.000 1.051 79 T CA 0.802 62.770 62.100 -0.220 0.000 1.141 79 T CB 0.070 68.771 68.868 -0.278 0.000 0.879 79 T HN 0.085 nan 8.240 nan 0.000 0.459 80 E N -0.103 120.025 120.200 -0.119 0.000 2.112 80 E HA 0.055 4.405 4.350 0.001 0.000 0.190 80 E C 2.320 178.875 176.600 -0.076 0.000 0.979 80 E CA 0.747 57.096 56.400 -0.086 0.000 0.814 80 E CB -0.253 29.407 29.700 -0.066 0.000 0.762 80 E HN 0.574 nan 8.360 nan 0.000 0.460 81 G N 1.197 109.950 108.800 -0.079 0.000 2.403 81 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 81 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 81 G C 1.592 176.449 174.900 -0.071 0.000 1.154 81 G CA 0.134 45.193 45.100 -0.068 0.000 0.784 81 G HN 0.049 nan 8.290 nan 0.000 0.538 82 L N 0.189 121.359 121.223 -0.087 0.000 1.970 82 L HA -0.089 4.251 4.340 0.001 0.000 0.212 82 L C 2.986 179.811 176.870 -0.075 0.000 1.071 82 L CA 1.450 56.238 54.840 -0.086 0.000 0.751 82 L CB -0.305 41.688 42.059 -0.111 0.000 0.889 82 L HN 0.137 nan 8.230 nan 0.000 0.432 83 R N -0.193 120.261 120.500 -0.077 0.000 2.170 83 R HA -0.234 4.106 4.340 0.001 0.000 0.242 83 R C 1.980 178.249 176.300 -0.051 0.000 1.145 83 R CA 1.751 57.813 56.100 -0.064 0.000 0.984 83 R CB -0.109 30.153 30.300 -0.064 0.000 0.869 83 R HN 0.393 nan 8.270 nan 0.000 0.455 84 Q N -0.031 119.739 119.800 -0.050 0.000 1.990 84 Q HA 0.025 4.365 4.340 0.001 0.000 0.195 84 Q C 1.875 177.853 176.000 -0.038 0.000 0.977 84 Q CA 1.335 57.114 55.803 -0.040 0.000 0.828 84 Q CB -0.116 28.599 28.738 -0.038 0.000 0.896 84 Q HN 0.183 nan 8.270 nan 0.000 0.447 85 E N -0.794 119.382 120.200 -0.040 0.000 2.152 85 E HA 0.109 4.459 4.350 0.001 0.000 0.195 85 E C -0.024 176.552 176.600 -0.039 0.000 0.934 85 E CA 0.119 56.497 56.400 -0.036 0.000 0.869 85 E CB 0.247 29.927 29.700 -0.034 0.000 0.842 85 E HN 0.199 nan 8.360 nan 0.000 0.472 86 M N 1.391 120.963 119.600 -0.047 0.000 2.240 86 M HA -0.049 4.431 4.480 0.001 0.000 0.346 86 M C 0.479 176.750 176.300 -0.048 0.000 1.236 86 M CA 0.370 55.640 55.300 -0.050 0.000 0.986 86 M CB -0.159 32.404 32.600 -0.062 0.000 1.786 86 M HN -0.260 nan 8.290 nan 0.000 0.457 87 S N 4.202 119.876 115.700 -0.044 0.000 2.965 87 S HA -0.018 4.453 4.470 0.001 0.000 0.322 87 S C 0.329 174.901 174.600 -0.045 0.000 1.010 87 S CA -0.048 58.128 58.200 -0.040 0.000 1.797 87 S CB -1.224 61.955 63.200 -0.036 0.000 1.410 87 S HN 0.440 nan 8.310 nan 0.000 0.640 88 K N 2.036 122.408 120.400 -0.046 0.000 2.206 88 K HA 0.307 4.628 4.320 0.001 0.000 0.264 88 K C -0.792 175.782 176.600 -0.044 0.000 0.967 88 K CA -0.740 55.516 56.287 -0.050 0.000 0.844 88 K CB 1.198 33.664 32.500 -0.056 0.000 1.099 88 K HN 0.190 nan 8.250 nan 0.000 0.441 89 D N 4.314 124.688 120.400 -0.044 0.000 2.343 89 D HA 0.007 4.648 4.640 0.001 0.000 0.255 89 D C 0.963 177.236 176.300 -0.045 0.000 1.187 89 D CA -0.157 53.817 54.000 -0.043 0.000 0.875 89 D CB 1.037 41.812 40.800 -0.042 0.000 1.136 89 D HN 0.653 nan 8.370 nan 0.000 0.469 90 L N 4.198 125.395 121.223 -0.044 0.000 2.083 90 L HA -0.170 4.170 4.340 0.001 0.000 0.209 90 L C 2.047 178.892 176.870 -0.042 0.000 1.083 90 L CA 1.333 56.149 54.840 -0.041 0.000 0.752 90 L CB -0.040 41.996 42.059 -0.037 0.000 0.899 90 L HN 0.417 nan 8.230 nan 0.000 0.433 91 E N 0.574 120.744 120.200 -0.051 0.000 2.209 91 E HA -0.286 4.064 4.350 0.001 0.000 0.196 91 E C 1.738 178.312 176.600 -0.043 0.000 0.993 91 E CA 1.552 57.918 56.400 -0.056 0.000 0.819 91 E CB 0.038 29.686 29.700 -0.087 0.000 0.745 91 E HN 0.501 nan 8.360 nan 0.000 0.477 92 E N -1.113 119.065 120.200 -0.037 0.000 2.478 92 E HA 0.019 4.369 4.350 0.001 0.000 0.194 92 E C 1.763 178.350 176.600 -0.021 0.000 1.045 92 E CA 0.486 56.873 56.400 -0.022 0.000 0.868 92 E CB 0.253 29.943 29.700 -0.018 0.000 0.885 92 E HN 0.156 nan 8.360 nan 0.000 0.505 93 V N 1.078 120.975 119.914 -0.029 0.000 2.220 93 V HA -0.379 3.741 4.120 0.001 0.000 0.250 93 V C 2.286 178.368 176.094 -0.019 0.000 1.056 93 V CA 2.272 64.553 62.300 -0.030 0.000 1.016 93 V CB -0.547 31.257 31.823 -0.031 0.000 0.639 93 V HN 0.214 nan 8.190 nan 0.000 0.446 94 K N 0.346 120.740 120.400 -0.011 0.000 1.984 94 K HA -0.067 4.253 4.320 0.001 0.000 0.209 94 K C 2.216 178.822 176.600 0.010 0.000 1.046 94 K CA 1.397 57.683 56.287 -0.002 0.000 0.934 94 K CB -0.461 32.038 32.500 -0.002 0.000 0.717 94 K HN 0.418 nan 8.250 nan 0.000 0.438 95 A N 0.954 123.781 122.820 0.012 0.000 2.125 95 A HA -0.168 4.152 4.320 0.001 0.000 0.219 95 A C 1.884 179.494 177.584 0.042 0.000 1.156 95 A CA 1.630 53.683 52.037 0.027 0.000 0.671 95 A CB -0.311 18.704 19.000 0.025 0.000 0.794 95 A HN 0.269 nan 8.150 nan 0.000 0.459 96 K N -0.299 120.118 120.400 0.028 0.000 2.116 96 K HA -0.013 4.307 4.320 0.001 0.000 0.203 96 K C 1.557 178.188 176.600 0.052 0.000 1.052 96 K CA 1.594 57.902 56.287 0.034 0.000 0.952 96 K CB -0.233 32.259 32.500 -0.013 0.000 0.729 96 K HN 0.237 nan 8.250 nan 0.000 0.446 97 V N 0.768 120.702 119.914 0.032 0.000 2.488 97 V HA -0.141 3.979 4.120 0.001 0.000 0.246 97 V C 2.461 178.609 176.094 0.089 0.000 1.046 97 V CA 1.660 63.987 62.300 0.044 0.000 1.053 97 V CB -0.653 31.178 31.823 0.013 0.000 0.679 97 V HN 0.401 nan 8.190 nan 0.000 0.458 98 Q N 0.834 120.680 119.800 0.077 0.000 1.948 98 Q HA -0.178 4.163 4.340 0.001 0.000 0.205 98 Q C 0.033 176.095 176.000 0.103 0.000 0.992 98 Q CA 2.778 58.628 55.803 0.079 0.000 0.849 98 Q CB -0.975 27.798 28.738 0.058 0.000 0.918 98 Q HN 0.539 nan 8.270 nan 0.000 0.421 99 P HA -0.170 nan 4.420 nan 0.000 0.219 99 P C 0.820 178.214 177.300 0.156 0.000 1.150 99 P CA 1.243 64.410 63.100 0.113 0.000 0.814 99 P CB -0.262 31.500 31.700 0.102 0.000 0.787 100 Y N 0.747 121.105 120.300 0.097 0.000 2.184 100 Y HA -0.103 4.447 4.550 0.001 0.000 0.290 100 Y C 2.474 178.483 175.900 0.182 0.000 1.129 100 Y CA 1.310 59.499 58.100 0.148 0.000 1.144 100 Y CB -0.676 37.833 38.460 0.081 0.000 0.995 100 Y HN -0.270 nan 8.280 nan 0.000 0.513 101 L N -0.445 120.991 121.223 0.354 0.000 2.044 101 L HA -0.204 4.136 4.340 0.001 0.000 0.205 101 L C 2.072 179.054 176.870 0.187 0.000 1.075 101 L CA 1.367 56.349 54.840 0.236 0.000 0.747 101 L CB -0.617 41.522 42.059 0.133 0.000 0.903 101 L HN 0.182 nan 8.230 nan 0.000 0.435 102 D N 0.152 120.640 120.400 0.148 0.000 2.149 102 D HA -0.194 4.446 4.640 0.001 0.000 0.198 102 D C 1.659 178.020 176.300 0.101 0.000 0.990 102 D CA 1.314 55.385 54.000 0.118 0.000 0.839 102 D CB -0.118 40.734 40.800 0.087 0.000 0.948 102 D HN 0.396 nan 8.370 nan 0.000 0.460 103 D N -0.360 120.086 120.400 0.077 0.000 2.149 103 D HA -0.081 4.560 4.640 0.001 0.000 0.201 103 D C 2.018 178.281 176.300 -0.061 0.000 0.972 103 D CA 0.494 54.478 54.000 -0.026 0.000 0.835 103 D CB -0.180 40.559 40.800 -0.102 0.000 0.966 103 D HN 0.199 nan 8.370 nan 0.000 0.476 104 F N 1.294 121.229 119.950 -0.026 0.000 2.098 104 F HA -0.079 4.448 4.527 0.001 0.000 0.294 104 F C 2.756 178.708 175.800 0.254 0.000 1.107 104 F CA 0.974 59.020 58.000 0.077 0.000 1.234 104 F CB -0.295 38.757 39.000 0.086 0.000 1.002 104 F HN -0.140 nan 8.300 nan 0.000 0.472 105 Q N 0.333 120.356 119.800 0.373 0.000 2.170 105 Q HA -0.258 4.082 4.340 0.001 0.000 0.203 105 Q C 2.106 178.346 176.000 0.400 0.000 0.976 105 Q CA 1.463 57.549 55.803 0.471 0.000 0.858 105 Q CB 0.003 28.955 28.738 0.356 0.000 0.907 105 Q HN 0.138 nan 8.270 nan 0.000 0.433 106 K N 0.936 121.471 120.400 0.225 0.000 2.002 106 K HA -0.159 4.162 4.320 0.001 0.000 0.209 106 K C 1.898 178.549 176.600 0.086 0.000 1.048 106 K CA 1.751 58.116 56.287 0.129 0.000 0.930 106 K CB -0.067 32.466 32.500 0.056 0.000 0.714 106 K HN 0.003 nan 8.250 nan 0.000 0.438 107 K N -1.339 119.052 120.400 -0.015 0.000 2.116 107 K HA -0.070 4.250 4.320 0.001 0.000 0.203 107 K C 1.938 178.502 176.600 -0.059 0.000 1.052 107 K CA 1.172 57.380 56.287 -0.131 0.000 0.952 107 K CB -0.182 32.110 32.500 -0.346 0.000 0.729 107 K HN 0.228 nan 8.250 nan 0.000 0.446 108 W N 1.345 122.731 121.300 0.143 0.000 2.374 108 W HA -0.143 4.517 4.660 0.001 0.000 0.288 108 W C 2.331 178.953 176.519 0.171 0.000 1.218 108 W CA 0.768 58.239 57.345 0.209 0.000 1.245 108 W CB 0.034 29.757 29.460 0.439 0.000 1.126 108 W HN 0.276 nan 8.180 nan 0.000 0.545 109 Q N 0.741 120.768 119.800 0.378 0.000 2.119 109 Q HA -0.212 4.129 4.340 0.001 0.000 0.201 109 Q C 1.790 177.882 176.000 0.153 0.000 0.972 109 Q CA 1.534 57.477 55.803 0.234 0.000 0.847 109 Q CB -0.128 28.732 28.738 0.203 0.000 0.903 109 Q HN 0.371 nan 8.270 nan 0.000 0.433 110 E N -0.005 120.266 120.200 0.118 0.000 2.274 110 E HA -0.160 4.191 4.350 0.001 0.000 0.194 110 E C 1.721 178.368 176.600 0.079 0.000 0.996 110 E CA 0.734 57.175 56.400 0.068 0.000 0.840 110 E CB 0.146 29.858 29.700 0.021 0.000 0.772 110 E HN 0.438 nan 8.360 nan 0.000 0.491 111 E N 0.132 120.402 120.200 0.117 0.000 2.072 111 E HA -0.139 4.211 4.350 0.001 0.000 0.190 111 E C 1.881 178.605 176.600 0.208 0.000 0.982 111 E CA 0.849 57.344 56.400 0.158 0.000 0.803 111 E CB 0.060 29.869 29.700 0.182 0.000 0.755 111 E HN 0.133 nan 8.360 nan 0.000 0.453 112 M N 0.994 120.702 119.600 0.180 0.000 2.077 112 M HA -0.161 4.320 4.480 0.001 0.000 0.261 112 M C 2.093 178.457 176.300 0.107 0.000 1.070 112 M CA 1.676 57.054 55.300 0.130 0.000 1.125 112 M CB -0.300 32.352 32.600 0.086 0.000 1.339 112 M HN 0.098 nan 8.290 nan 0.000 0.409 113 E N -0.445 119.804 120.200 0.081 0.000 2.110 113 E HA -0.202 4.148 4.350 0.001 0.000 0.193 113 E C 1.954 178.584 176.600 0.050 0.000 0.988 113 E CA 1.093 57.523 56.400 0.050 0.000 0.804 113 E CB -0.669 29.054 29.700 0.038 0.000 0.745 113 E HN 0.341 nan 8.360 nan 0.000 0.458 114 L N 0.312 121.577 121.223 0.071 0.000 2.072 114 L HA -0.091 4.249 4.340 0.001 0.000 0.205 114 L C 2.051 178.952 176.870 0.051 0.000 1.079 114 L CA 1.751 56.621 54.840 0.051 0.000 0.752 114 L CB -1.009 41.079 42.059 0.048 0.000 0.906 114 L HN 0.175 nan 8.230 nan 0.000 0.436 115 Y N 0.799 121.090 120.300 -0.016 0.000 2.200 115 Y HA -0.210 4.340 4.550 0.001 0.000 0.290 115 Y C 2.774 178.586 175.900 -0.147 0.000 1.137 115 Y CA 1.671 59.726 58.100 -0.076 0.000 1.163 115 Y CB 0.072 38.501 38.460 -0.053 0.000 0.988 115 Y HN 0.160 nan 8.280 nan 0.000 0.518 116 R N -0.526 120.027 120.500 0.089 0.000 2.148 116 R HA -0.181 4.159 4.340 0.001 0.000 0.227 116 R C 2.180 178.437 176.300 -0.072 0.000 1.103 116 R CA 1.378 57.466 56.100 -0.021 0.000 0.983 116 R CB -0.216 30.069 30.300 -0.025 0.000 0.874 116 R HN 0.443 nan 8.270 nan 0.000 0.451 117 Q N 1.040 120.815 119.800 -0.042 0.000 2.096 117 Q HA -0.084 4.256 4.340 0.001 0.000 0.197 117 Q C 1.412 177.383 176.000 -0.049 0.000 0.964 117 Q CA 1.293 57.069 55.803 -0.045 0.000 0.838 117 Q CB 0.313 29.039 28.738 -0.020 0.000 0.906 117 Q HN 0.172 nan 8.270 nan 0.000 0.444 118 K N -0.501 119.870 120.400 -0.048 0.000 2.362 118 K HA -0.062 4.259 4.320 0.001 0.000 0.200 118 K C 1.826 178.424 176.600 -0.004 0.000 1.046 118 K CA 0.758 57.055 56.287 0.016 0.000 0.952 118 K CB 0.137 32.708 32.500 0.117 0.000 0.753 118 K HN 0.096 nan 8.250 nan 0.000 0.466 119 V N 1.073 120.917 119.914 -0.116 0.000 2.649 119 V HA -0.151 3.970 4.120 0.001 0.000 0.248 119 V C 1.983 177.983 176.094 -0.158 0.000 1.054 119 V CA 1.456 63.671 62.300 -0.143 0.000 1.073 119 V CB 0.142 31.842 31.823 -0.205 0.000 0.699 119 V HN 0.253 nan 8.190 nan 0.000 0.463 120 E N 0.145 120.252 120.200 -0.155 0.000 2.017 120 E HA -0.167 4.183 4.350 0.001 0.000 0.193 120 E C -0.213 176.309 176.600 -0.131 0.000 0.997 120 E CA 2.068 58.375 56.400 -0.155 0.000 0.804 120 E CB -0.648 28.977 29.700 -0.125 0.000 0.757 120 E HN 0.560 nan 8.360 nan 0.000 0.448 121 P HA -0.135 nan 4.420 nan 0.000 0.215 121 P C 1.604 178.772 177.300 -0.220 0.000 1.157 121 P CA 0.864 63.882 63.100 -0.137 0.000 0.859 121 P CB -0.106 31.532 31.700 -0.104 0.000 0.786 122 L N -0.361 120.680 121.223 -0.304 0.000 2.051 122 L HA -0.250 4.090 4.340 0.001 0.000 0.214 122 L C 2.660 179.404 176.870 -0.210 0.000 1.076 122 L CA 1.884 56.482 54.840 -0.404 0.000 0.758 122 L CB -0.345 41.547 42.059 -0.278 0.000 0.890 122 L HN -0.187 nan 8.230 nan 0.000 0.433 123 R N -0.556 119.870 120.500 -0.123 0.000 2.066 123 R HA -0.150 4.191 4.340 0.001 0.000 0.232 123 R C 2.224 178.466 176.300 -0.097 0.000 1.131 123 R CA 1.335 57.398 56.100 -0.061 0.000 0.955 123 R CB -0.382 29.917 30.300 -0.001 0.000 0.851 123 R HN 0.533 nan 8.270 nan 0.000 0.432 124 A N 0.972 123.726 122.820 -0.110 0.000 1.933 124 A HA -0.159 4.162 4.320 0.001 0.000 0.218 124 A C 1.877 179.393 177.584 -0.114 0.000 1.175 124 A CA 1.475 53.450 52.037 -0.102 0.000 0.628 124 A CB -0.375 18.571 19.000 -0.090 0.000 0.814 124 A HN 0.487 nan 8.150 nan 0.000 0.444 125 E N -0.413 119.702 120.200 -0.142 0.000 2.106 125 E HA -0.119 4.231 4.350 0.001 0.000 0.192 125 E C 1.896 178.402 176.600 -0.155 0.000 0.984 125 E CA 1.059 57.373 56.400 -0.144 0.000 0.806 125 E CB -0.200 29.390 29.700 -0.183 0.000 0.750 125 E HN 0.643 nan 8.360 nan 0.000 0.458 126 L N 0.297 121.418 121.223 -0.169 0.000 2.068 126 L HA -0.132 4.208 4.340 0.001 0.000 0.204 126 L C 2.717 179.487 176.870 -0.167 0.000 1.076 126 L CA 0.962 55.685 54.840 -0.194 0.000 0.753 126 L CB -0.234 41.728 42.059 -0.161 0.000 0.910 126 L HN 0.085 nan 8.230 nan 0.000 0.439 127 Q N -0.203 119.510 119.800 -0.144 0.000 2.016 127 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 127 Q C 2.100 178.029 176.000 -0.117 0.000 0.978 127 Q CA 1.406 57.114 55.803 -0.158 0.000 0.833 127 Q CB 0.264 28.881 28.738 -0.203 0.000 0.895 127 Q HN 0.401 nan 8.270 nan 0.000 0.427 128 E N -0.756 119.385 120.200 -0.098 0.000 2.086 128 E HA -0.047 4.304 4.350 0.001 0.000 0.190 128 E C 1.978 178.544 176.600 -0.056 0.000 0.975 128 E CA 0.926 57.288 56.400 -0.063 0.000 0.813 128 E CB -0.364 29.303 29.700 -0.056 0.000 0.768 128 E HN 0.499 nan 8.360 nan 0.000 0.457 129 G N 1.892 110.644 108.800 -0.080 0.000 2.446 129 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 129 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 129 G C 1.766 176.618 174.900 -0.080 0.000 1.168 129 G CA 1.480 46.533 45.100 -0.079 0.000 0.771 129 G HN 0.376 nan 8.290 nan 0.000 0.551 130 A N 0.222 122.974 122.820 -0.112 0.000 1.969 130 A HA 0.064 4.384 4.320 0.001 0.000 0.218 130 A C 2.364 179.926 177.584 -0.037 0.000 1.169 130 A CA 1.947 53.925 52.037 -0.098 0.000 0.635 130 A CB -0.325 18.595 19.000 -0.135 0.000 0.810 130 A HN 0.294 nan 8.150 nan 0.000 0.445 131 R N 0.013 120.504 120.500 -0.016 0.000 2.092 131 R HA -0.061 4.280 4.340 0.001 0.000 0.231 131 R C 2.266 178.606 176.300 0.067 0.000 1.119 131 R CA 1.776 57.905 56.100 0.049 0.000 0.970 131 R CB -0.509 29.828 30.300 0.063 0.000 0.864 131 R HN 0.697 nan 8.270 nan 0.000 0.440 132 Q N -0.423 119.392 119.800 0.025 0.000 2.181 132 Q HA -0.187 4.153 4.340 0.001 0.000 0.205 132 Q C 1.679 177.692 176.000 0.021 0.000 0.980 132 Q CA 1.688 57.506 55.803 0.025 0.000 0.862 132 Q CB -0.001 28.738 28.738 0.001 0.000 0.905 132 Q HN 0.113 nan 8.270 nan 0.000 0.429 133 K N 0.056 120.456 120.400 -0.000 0.000 2.137 133 K HA -0.053 4.267 4.320 0.001 0.000 0.202 133 K C 1.727 178.316 176.600 -0.018 0.000 1.052 133 K CA 0.309 56.591 56.287 -0.008 0.000 0.961 133 K CB -0.139 32.350 32.500 -0.018 0.000 0.741 133 K HN 0.005 nan 8.250 nan 0.000 0.452 134 L N 0.342 121.535 121.223 -0.050 0.000 1.988 134 L HA -0.144 4.197 4.340 0.001 0.000 0.207 134 L C 1.739 178.519 176.870 -0.151 0.000 1.071 134 L CA 2.026 56.787 54.840 -0.132 0.000 0.744 134 L CB -0.517 41.401 42.059 -0.235 0.000 0.893 134 L HN 0.274 nan 8.230 nan 0.000 0.433 135 H N -0.808 118.270 119.070 0.014 0.000 2.307 135 H HA -0.050 4.506 4.556 0.000 0.000 0.303 135 H C 2.024 177.358 175.328 0.010 0.000 1.073 135 H CA 1.564 57.620 56.048 0.014 0.000 1.338 135 H CB 0.070 29.842 29.762 0.015 0.000 1.389 135 H HN 0.424 nan 8.280 nan 0.000 0.503 136 E N 0.914 121.196 120.200 0.136 0.000 2.230 136 E HA -0.081 4.270 4.350 0.001 0.000 0.192 136 E C 2.205 178.830 176.600 0.041 0.000 0.987 136 E CA 0.268 56.712 56.400 0.073 0.000 0.841 136 E CB -0.440 29.293 29.700 0.056 0.000 0.783 136 E HN 0.412 nan 8.360 nan 0.000 0.481 137 L N 0.628 121.869 121.223 0.029 0.000 1.970 137 L HA -0.247 4.093 4.340 0.001 0.000 0.212 137 L C 1.596 178.473 176.870 0.012 0.000 1.071 137 L CA 1.760 56.608 54.840 0.014 0.000 0.751 137 L CB -0.019 42.042 42.059 0.004 0.000 0.889 137 L HN 0.027 nan 8.230 nan 0.000 0.432 138 Q N -1.367 118.440 119.800 0.011 0.000 2.722 138 Q HA 0.150 4.490 4.340 0.001 0.000 0.187 138 Q C 0.689 176.698 176.000 0.015 0.000 1.110 138 Q CA 0.535 56.343 55.803 0.010 0.000 0.798 138 Q CB 0.209 28.950 28.738 0.005 0.000 3.872 138 Q HN 0.447 nan 8.270 nan 0.000 0.411 139 E N -1.146 119.063 120.200 0.014 0.000 3.581 139 E HA 0.161 4.512 4.350 0.001 0.000 0.213 139 E C 0.835 177.444 176.600 0.015 0.000 1.220 139 E CA -0.063 56.347 56.400 0.016 0.000 1.133 139 E CB -0.077 29.631 29.700 0.013 0.000 3.030 139 E HN 0.255 nan 8.360 nan 0.000 0.740 140 K N 0.019 120.426 120.400 0.012 0.000 2.329 140 K HA 0.313 4.634 4.320 0.001 0.000 0.198 140 K C 0.270 176.875 176.600 0.009 0.000 1.085 140 K CA -0.244 56.049 56.287 0.011 0.000 0.961 140 K CB 0.291 32.797 32.500 0.010 0.000 0.971 140 K HN -0.071 nan 8.250 nan 0.000 0.502 141 L N 3.209 124.436 121.223 0.008 0.000 2.908 141 L HA -0.104 4.236 4.340 0.001 0.000 0.288 141 L C 0.559 177.432 176.870 0.005 0.000 1.067 141 L CA 0.861 55.705 54.840 0.006 0.000 1.021 141 L CB -1.629 40.433 42.059 0.005 0.000 1.453 141 L HN 0.120 nan 8.230 nan 0.000 0.448 142 S N 4.773 120.476 115.700 0.005 0.000 2.549 142 S HA -0.096 4.374 4.470 0.001 0.000 0.299 142 S C -1.582 173.020 174.600 0.004 0.000 1.280 142 S CA -0.935 57.268 58.200 0.005 0.000 1.029 142 S CB -0.121 63.082 63.200 0.005 0.000 0.729 142 S HN 0.613 nan 8.310 nan 0.000 0.466 143 P HA -0.149 nan 4.420 nan 0.000 0.271 143 P C -0.439 176.863 177.300 0.003 0.000 1.145 143 P CA 0.699 63.801 63.100 0.004 0.000 0.751 143 P CB -0.210 31.492 31.700 0.004 0.000 0.742 144 L N 0.145 121.370 121.223 0.003 0.000 2.617 144 L HA 0.396 4.737 4.340 0.001 0.000 0.282 144 L C 1.098 177.971 176.870 0.005 0.000 1.174 144 L CA 0.130 54.972 54.840 0.003 0.000 1.016 144 L CB -0.483 41.577 42.059 0.002 0.000 1.337 144 L HN 0.437 nan 8.230 nan 0.000 0.460 145 G N 1.940 110.743 108.800 0.005 0.000 3.735 145 G HA2 0.220 4.180 3.960 0.001 0.000 0.283 145 G HA3 0.220 4.180 3.960 0.001 0.000 0.283 145 G C 0.370 175.273 174.900 0.005 0.000 1.007 145 G CA -0.090 45.013 45.100 0.005 0.000 0.821 145 G HN 0.683 nan 8.290 nan 0.000 0.505 146 E N 0.106 120.309 120.200 0.004 0.000 3.376 146 E HA 0.234 4.585 4.350 0.001 0.000 0.294 146 E C 1.644 178.246 176.600 0.004 0.000 0.882 146 E CA -0.214 56.188 56.400 0.003 0.000 1.130 146 E CB 0.466 30.167 29.700 0.001 0.000 2.830 146 E HN 0.118 nan 8.360 nan 0.000 0.562 147 E N 0.489 120.690 120.200 0.001 0.000 2.119 147 E HA -0.361 3.989 4.350 0.001 0.000 0.221 147 E C 2.006 178.612 176.600 0.010 0.000 1.062 147 E CA 2.639 59.039 56.400 0.000 0.000 0.894 147 E CB -0.477 29.219 29.700 -0.007 0.000 0.785 147 E HN 0.362 nan 8.360 nan 0.000 0.472 148 M N 0.313 119.921 119.600 0.013 0.000 2.260 148 M HA -0.138 4.343 4.480 0.001 0.000 0.261 148 M C 1.809 178.126 176.300 0.029 0.000 1.066 148 M CA 1.728 57.041 55.300 0.021 0.000 1.082 148 M CB -0.205 32.404 32.600 0.016 0.000 1.388 148 M HN -0.144 nan 8.290 nan 0.000 0.419 149 R N 1.019 121.532 120.500 0.023 0.000 2.062 149 R HA 0.013 4.354 4.340 0.001 0.000 0.226 149 R C 1.963 178.280 176.300 0.028 0.000 1.125 149 R CA 1.708 57.822 56.100 0.024 0.000 0.966 149 R CB -0.560 29.749 30.300 0.016 0.000 0.861 149 R HN 0.524 nan 8.270 nan 0.000 0.433 150 D N 0.127 120.538 120.400 0.019 0.000 2.149 150 D HA -0.163 4.478 4.640 0.001 0.000 0.198 150 D C 1.882 178.197 176.300 0.025 0.000 0.990 150 D CA 1.261 55.268 54.000 0.011 0.000 0.839 150 D CB 0.008 40.808 40.800 -0.001 0.000 0.948 150 D HN 0.090 nan 8.370 nan 0.000 0.460 151 R N 1.130 121.666 120.500 0.060 0.000 2.062 151 R HA 0.050 4.390 4.340 0.001 0.000 0.229 151 R C 2.372 178.829 176.300 0.261 0.000 1.128 151 R CA 1.206 57.397 56.100 0.152 0.000 0.960 151 R CB -0.716 29.670 30.300 0.143 0.000 0.855 151 R HN 0.093 nan 8.270 nan 0.000 0.432 152 A N 0.916 123.819 122.820 0.139 0.000 1.902 152 A HA -0.139 4.182 4.320 0.001 0.000 0.217 152 A C 2.062 179.712 177.584 0.109 0.000 1.181 152 A CA 1.381 53.487 52.037 0.116 0.000 0.623 152 A CB -0.318 18.720 19.000 0.063 0.000 0.818 152 A HN 0.181 nan 8.150 nan 0.000 0.443 153 R N -0.788 119.754 120.500 0.070 0.000 2.062 153 R HA 0.024 4.364 4.340 0.001 0.000 0.229 153 R C 2.558 178.874 176.300 0.025 0.000 1.128 153 R CA 1.071 57.197 56.100 0.043 0.000 0.960 153 R CB -0.457 29.856 30.300 0.022 0.000 0.855 153 R HN 0.483 nan 8.270 nan 0.000 0.432 154 A N 1.037 123.852 122.820 -0.008 0.000 1.940 154 A HA -0.201 4.119 4.320 0.001 0.000 0.219 154 A C 1.824 179.333 177.584 -0.126 0.000 1.176 154 A CA 1.389 53.373 52.037 -0.088 0.000 0.631 154 A CB -0.715 18.187 19.000 -0.163 0.000 0.814 154 A HN 0.339 nan 8.150 nan 0.000 0.446 155 H N -0.764 118.279 119.070 -0.044 0.000 2.326 155 H HA -0.075 4.482 4.556 0.001 0.000 0.301 155 H C 2.309 177.580 175.328 -0.096 0.000 1.081 155 H CA 1.896 57.892 56.048 -0.088 0.000 1.334 155 H CB -0.293 29.430 29.762 -0.065 0.000 1.385 155 H HN 0.346 nan 8.280 nan 0.000 0.504 156 V N 1.026 120.999 119.914 0.099 0.000 2.379 156 V HA -0.172 3.949 4.120 0.001 0.000 0.245 156 V C 1.721 177.837 176.094 0.036 0.000 1.044 156 V CA 1.907 64.252 62.300 0.076 0.000 1.036 156 V CB -0.406 31.472 31.823 0.092 0.000 0.664 156 V HN 0.285 nan 8.190 nan 0.000 0.453 157 D N 0.860 121.272 120.400 0.020 0.000 2.084 157 D HA -0.045 4.595 4.640 0.001 0.000 0.196 157 D C 2.215 178.517 176.300 0.002 0.000 0.985 157 D CA 1.573 55.576 54.000 0.005 0.000 0.826 157 D CB -0.370 40.429 40.800 -0.002 0.000 0.978 157 D HN 0.396 nan 8.370 nan 0.000 0.456 158 A N 0.786 123.609 122.820 0.005 0.000 1.873 158 A HA -0.078 4.242 4.320 0.001 0.000 0.215 158 A C 1.992 179.658 177.584 0.137 0.000 1.186 158 A CA 0.679 52.765 52.037 0.081 0.000 0.616 158 A CB -0.702 18.317 19.000 0.030 0.000 0.823 158 A HN 0.243 nan 8.150 nan 0.000 0.442 159 L N -0.119 121.105 121.223 0.003 0.000 2.191 159 L HA -0.113 4.227 4.340 0.001 0.000 0.212 159 L C 2.330 179.215 176.870 0.026 0.000 1.103 159 L CA 2.040 56.862 54.840 -0.031 0.000 0.769 159 L CB -0.937 40.963 42.059 -0.265 0.000 0.908 159 L HN 0.546 nan 8.230 nan 0.000 0.438 160 R N -0.410 120.102 120.500 0.020 0.000 2.061 160 R HA -0.148 4.193 4.340 0.001 0.000 0.230 160 R C 2.228 178.503 176.300 -0.040 0.000 1.140 160 R CA 2.209 58.318 56.100 0.016 0.000 0.940 160 R CB -0.284 30.029 30.300 0.021 0.000 0.839 160 R HN 0.545 nan 8.270 nan 0.000 0.429 161 T N -1.619 112.884 114.554 -0.084 0.000 2.929 161 T HA -0.123 4.228 4.350 0.001 0.000 0.271 161 T C 1.596 176.125 174.700 -0.285 0.000 1.085 161 T CA 1.117 63.102 62.100 -0.192 0.000 1.125 161 T CB -0.363 68.355 68.868 -0.251 0.000 0.874 161 T HN 0.358 nan 8.240 nan 0.000 0.494 162 H N -0.320 118.696 119.070 -0.091 0.000 2.525 162 H HA 0.315 4.871 4.556 0.000 0.000 0.275 162 H C 2.050 177.252 175.328 -0.210 0.000 0.984 162 H CA 0.531 56.520 56.048 -0.099 0.000 1.264 162 H CB 0.083 29.823 29.762 -0.036 0.000 1.432 162 H HN 0.279 nan 8.280 nan 0.000 0.549 163 L N 0.815 121.963 121.223 -0.126 0.000 2.109 163 L HA -0.004 4.337 4.340 0.001 0.000 0.207 163 L C 2.485 178.996 176.870 -0.598 0.000 1.086 163 L CA 1.366 56.018 54.840 -0.312 0.000 0.760 163 L CB -0.404 41.617 42.059 -0.063 0.000 0.910 163 L HN 0.123 nan 8.230 nan 0.000 0.437 164 A N -0.163 122.435 122.820 -0.369 0.000 1.854 164 A HA -0.009 4.311 4.320 0.001 0.000 0.214 164 A C 0.027 177.394 177.584 -0.361 0.000 1.192 164 A CA 1.319 53.173 52.037 -0.305 0.000 0.611 164 A CB -1.945 16.956 19.000 -0.165 0.000 0.832 164 A HN 0.346 nan 8.150 nan 0.000 0.442 165 P HA -0.263 nan 4.420 nan 0.000 0.219 165 P C 1.300 178.474 177.300 -0.211 0.000 1.158 165 P CA 2.181 65.141 63.100 -0.233 0.000 0.895 165 P CB -0.348 31.247 31.700 -0.175 0.000 0.792 166 Y N -2.310 117.878 120.300 -0.187 0.000 2.243 166 Y HA 0.087 4.637 4.550 0.000 0.000 0.293 166 Y C 2.587 178.381 175.900 -0.178 0.000 1.124 166 Y CA 1.046 58.946 58.100 -0.334 0.000 1.159 166 Y CB -1.755 36.220 38.460 -0.809 0.000 1.008 166 Y HN -0.133 nan 8.280 nan 0.000 0.527 167 S N 0.320 116.015 115.700 -0.008 0.000 2.382 167 S HA -0.196 4.274 4.470 0.001 0.000 0.228 167 S C 1.616 176.255 174.600 0.064 0.000 1.027 167 S CA 1.817 60.103 58.200 0.145 0.000 0.991 167 S CB -0.573 62.684 63.200 0.093 0.000 0.823 167 S HN 0.558 nan 8.310 nan 0.000 0.469 168 D N 0.753 121.139 120.400 -0.024 0.000 2.091 168 D HA -0.062 4.578 4.640 0.001 0.000 0.199 168 D C 1.969 178.254 176.300 -0.025 0.000 0.980 168 D CA 1.032 55.016 54.000 -0.027 0.000 0.831 168 D CB -0.598 40.168 40.800 -0.056 0.000 0.987 168 D HN 0.586 nan 8.370 nan 0.000 0.460 169 E N -0.054 120.125 120.200 -0.035 0.000 2.209 169 E HA -0.167 4.183 4.350 0.001 0.000 0.196 169 E C 1.997 178.578 176.600 -0.031 0.000 0.993 169 E CA 0.385 56.763 56.400 -0.037 0.000 0.819 169 E CB 0.065 29.742 29.700 -0.038 0.000 0.745 169 E HN 0.024 nan 8.360 nan 0.000 0.477 170 L N 0.701 121.932 121.223 0.014 0.000 2.068 170 L HA -0.019 4.321 4.340 0.001 0.000 0.204 170 L C 2.333 179.176 176.870 -0.044 0.000 1.076 170 L CA 1.497 56.350 54.840 0.021 0.000 0.753 170 L CB -0.351 41.828 42.059 0.200 0.000 0.910 170 L HN -0.051 nan 8.230 nan 0.000 0.439 171 R N -1.115 119.386 120.500 0.002 0.000 2.170 171 R HA -0.196 4.145 4.340 0.001 0.000 0.242 171 R C 2.058 178.326 176.300 -0.053 0.000 1.145 171 R CA 1.776 57.871 56.100 -0.007 0.000 0.984 171 R CB 0.019 30.333 30.300 0.024 0.000 0.869 171 R HN 0.573 nan 8.270 nan 0.000 0.455 172 Q N -0.530 119.229 119.800 -0.069 0.000 2.019 172 Q HA -0.081 4.259 4.340 0.001 0.000 0.195 172 Q C 2.150 178.070 176.000 -0.133 0.000 0.981 172 Q CA 1.010 56.761 55.803 -0.087 0.000 0.832 172 Q CB -0.180 28.516 28.738 -0.071 0.000 0.902 172 Q HN 0.353 nan 8.270 nan 0.000 0.461 173 R N 1.303 121.709 120.500 -0.155 0.000 2.113 173 R HA -0.212 4.129 4.340 0.001 0.000 0.244 173 R C 2.272 178.390 176.300 -0.303 0.000 1.142 173 R CA 2.041 58.017 56.100 -0.207 0.000 0.953 173 R CB -1.217 28.962 30.300 -0.203 0.000 0.860 173 R HN 0.233 nan 8.270 nan 0.000 0.438 174 L N -0.105 120.884 121.223 -0.391 0.000 2.046 174 L HA 0.100 4.440 4.340 0.001 0.000 0.208 174 L C 2.656 179.318 176.870 -0.348 0.000 1.077 174 L CA 1.775 56.283 54.840 -0.554 0.000 0.747 174 L CB -1.210 40.405 42.059 -0.740 0.000 0.896 174 L HN 0.220 nan 8.230 nan 0.000 0.432 175 A N 0.313 122.999 122.820 -0.223 0.000 1.898 175 A HA 0.104 4.425 4.320 0.001 0.000 0.216 175 A C 2.522 180.025 177.584 -0.135 0.000 1.181 175 A CA 1.823 53.779 52.037 -0.135 0.000 0.620 175 A CB -1.138 17.806 19.000 -0.094 0.000 0.819 175 A HN 0.575 nan 8.150 nan 0.000 0.442 176 A N -0.665 122.064 122.820 -0.152 0.000 2.019 176 A HA -0.110 4.211 4.320 0.001 0.000 0.219 176 A C 2.146 179.633 177.584 -0.162 0.000 1.164 176 A CA 1.926 53.883 52.037 -0.133 0.000 0.644 176 A CB -0.381 18.544 19.000 -0.124 0.000 0.805 176 A HN 0.416 nan 8.150 nan 0.000 0.449 177 R N -0.701 119.650 120.500 -0.247 0.000 2.090 177 R HA -0.014 4.327 4.340 0.001 0.000 0.228 177 R C 1.888 178.006 176.300 -0.303 0.000 1.110 177 R CA 1.317 57.205 56.100 -0.353 0.000 0.973 177 R CB -0.684 29.277 30.300 -0.564 0.000 0.869 177 R HN 0.470 nan 8.270 nan 0.000 0.440 178 L N 1.290 122.409 121.223 -0.173 0.000 1.988 178 L HA -0.112 4.229 4.340 0.001 0.000 0.207 178 L C 1.916 178.850 176.870 0.106 0.000 1.071 178 L CA 2.228 57.101 54.840 0.055 0.000 0.744 178 L CB -0.805 41.320 42.059 0.110 0.000 0.893 178 L HN 0.443 nan 8.230 nan 0.000 0.433 179 E N -0.443 119.775 120.200 0.029 0.000 2.150 179 E HA -0.174 4.176 4.350 0.001 0.000 0.193 179 E C 1.887 178.514 176.600 0.046 0.000 0.985 179 E CA 1.115 57.541 56.400 0.044 0.000 0.814 179 E CB -0.493 29.189 29.700 -0.030 0.000 0.752 179 E HN 0.541 nan 8.360 nan 0.000 0.466 180 A N 1.846 124.659 122.820 -0.011 0.000 1.854 180 A HA -0.016 4.305 4.320 0.001 0.000 0.214 180 A C 2.285 179.873 177.584 0.006 0.000 1.192 180 A CA 0.910 52.933 52.037 -0.023 0.000 0.611 180 A CB -0.636 18.322 19.000 -0.071 0.000 0.832 180 A HN 0.218 nan 8.150 nan 0.000 0.442 181 L N -0.811 120.402 121.223 -0.017 0.000 2.156 181 L HA -0.114 4.226 4.340 0.001 0.000 0.208 181 L C 2.574 179.515 176.870 0.119 0.000 1.095 181 L CA 1.269 56.111 54.840 0.004 0.000 0.770 181 L CB -0.231 41.759 42.059 -0.115 0.000 0.914 181 L HN 0.331 nan 8.230 nan 0.000 0.439 182 K N -0.188 120.330 120.400 0.196 0.000 2.044 182 K HA -0.109 4.211 4.320 0.001 0.000 0.204 182 K C 1.988 178.714 176.600 0.211 0.000 1.049 182 K CA 1.060 57.510 56.287 0.272 0.000 0.945 182 K CB 0.034 32.771 32.500 0.395 0.000 0.724 182 K HN 0.317 nan 8.250 nan 0.000 0.440 183 E N 0.703 121.016 120.200 0.189 0.000 2.077 183 E HA -0.167 4.183 4.350 0.001 0.000 0.193 183 E C 1.730 178.391 176.600 0.101 0.000 0.989 183 E CA 1.142 57.626 56.400 0.140 0.000 0.800 183 E CB -0.007 29.749 29.700 0.094 0.000 0.746 183 E HN 0.254 nan 8.360 nan 0.000 0.452 184 N N 0.076 118.833 118.700 0.095 0.000 2.220 184 N HA -0.058 4.682 4.740 0.001 0.000 0.182 184 N C 1.860 177.444 175.510 0.123 0.000 1.023 184 N CA 1.213 54.328 53.050 0.108 0.000 0.856 184 N CB -0.723 37.834 38.487 0.117 0.000 0.997 184 N HN 0.182 nan 8.380 nan 0.000 0.429 185 G N 0.173 109.056 108.800 0.139 0.000 2.404 185 G HA2 -0.130 3.831 3.960 0.001 0.000 0.215 185 G HA3 -0.130 3.831 3.960 0.001 0.000 0.215 185 G C 1.545 176.532 174.900 0.145 0.000 1.174 185 G CA 1.114 46.312 45.100 0.164 0.000 0.780 185 G HN 0.429 nan 8.290 nan 0.000 0.537 186 G N 0.946 109.829 108.800 0.138 0.000 2.404 186 G HA2 0.130 4.091 3.960 0.001 0.000 0.214 186 G HA3 0.130 4.091 3.960 0.001 0.000 0.214 186 G C 2.036 176.974 174.900 0.064 0.000 1.189 186 G CA 1.369 46.520 45.100 0.085 0.000 0.789 186 G HN 0.628 nan 8.290 nan 0.000 0.533 187 A N 0.326 123.189 122.820 0.072 0.000 2.125 187 A HA 0.041 4.361 4.320 0.001 0.000 0.219 187 A C 2.250 179.879 177.584 0.076 0.000 1.156 187 A CA 1.639 53.715 52.037 0.065 0.000 0.671 187 A CB -0.378 18.663 19.000 0.069 0.000 0.794 187 A HN 0.379 nan 8.150 nan 0.000 0.459 188 R N -0.660 119.894 120.500 0.089 0.000 2.073 188 R HA -0.050 4.291 4.340 0.001 0.000 0.229 188 R C 0.333 176.696 176.300 0.106 0.000 1.120 188 R CA 1.330 57.491 56.100 0.101 0.000 0.967 188 R CB -0.178 30.191 30.300 0.114 0.000 0.862 188 R HN 0.410 nan 8.270 nan 0.000 0.436 189 L N 0.277 121.548 121.223 0.080 0.000 2.791 189 L HA 0.326 4.666 4.340 0.001 0.000 0.239 189 L C 1.280 178.168 176.870 0.030 0.000 1.203 189 L CA 0.261 55.135 54.840 0.055 0.000 1.002 189 L CB 0.759 42.839 42.059 0.035 0.000 1.295 189 L HN 0.131 nan 8.230 nan 0.000 0.504 190 A N -0.809 122.035 122.820 0.040 0.000 1.997 190 A HA 0.102 4.422 4.320 0.001 0.000 0.212 190 A C 1.937 179.541 177.584 0.034 0.000 1.178 190 A CA 0.892 52.944 52.037 0.025 0.000 0.698 190 A CB 0.194 19.208 19.000 0.025 0.000 0.842 190 A HN 0.376 nan 8.150 nan 0.000 0.458 191 E N -3.544 116.697 120.200 0.070 0.000 2.476 191 E HA 0.364 4.715 4.350 0.001 0.000 0.193 191 E C 0.912 177.604 176.600 0.153 0.000 0.966 191 E CA 0.710 57.171 56.400 0.102 0.000 1.114 191 E CB 0.070 29.844 29.700 0.124 0.000 1.151 191 E HN 0.545 nan 8.360 nan 0.000 0.487 192 Y N -2.476 117.872 120.300 0.081 0.000 3.122 192 Y HA 0.163 4.713 4.550 0.001 0.000 0.141 192 Y C 0.275 176.290 175.900 0.193 0.000 0.952 192 Y CA -0.075 58.084 58.100 0.099 0.000 1.885 192 Y CB 1.140 39.649 38.460 0.083 0.000 1.325 192 Y HN 0.057 nan 8.280 nan 0.000 0.247 193 H N -0.068 119.183 119.070 0.301 0.000 3.109 193 H HA 0.469 5.026 4.556 0.001 0.000 0.248 193 H C 0.848 176.265 175.328 0.147 0.000 1.177 193 H CA 0.342 56.502 56.048 0.186 0.000 0.977 193 H CB 0.624 30.480 29.762 0.156 0.000 2.165 193 H HN 0.378 nan 8.280 nan 0.000 0.693 194 A N 0.439 123.350 122.820 0.152 0.000 2.285 194 A HA -0.182 4.138 4.320 0.001 0.000 0.214 194 A C 1.955 179.578 177.584 0.064 0.000 1.188 194 A CA 1.135 53.230 52.037 0.096 0.000 0.707 194 A CB -0.449 18.611 19.000 0.100 0.000 0.771 194 A HN 0.442 nan 8.150 nan 0.000 0.488 195 K N -0.057 120.367 120.400 0.039 0.000 2.362 195 K HA -0.130 4.191 4.320 0.001 0.000 0.202 195 K C 2.093 178.740 176.600 0.078 0.000 1.045 195 K CA 0.963 57.300 56.287 0.084 0.000 0.936 195 K CB -0.421 32.146 32.500 0.112 0.000 0.747 195 K HN 0.515 nan 8.250 nan 0.000 0.467 196 A N 1.493 124.351 122.820 0.064 0.000 1.859 196 A HA -0.264 4.056 4.320 0.001 0.000 0.217 196 A C 2.416 179.967 177.584 -0.054 0.000 1.198 196 A CA 2.584 54.614 52.037 -0.011 0.000 0.629 196 A CB -1.474 17.566 19.000 0.067 0.000 0.830 196 A HN 0.514 nan 8.150 nan 0.000 0.446 197 T N -2.297 112.255 114.554 -0.003 0.000 2.833 197 T HA -0.172 4.179 4.350 0.001 0.000 0.269 197 T C 1.728 176.423 174.700 -0.007 0.000 1.054 197 T CA 1.700 63.799 62.100 -0.002 0.000 1.135 197 T CB -0.307 68.570 68.868 0.015 0.000 0.869 197 T HN 0.638 nan 8.240 nan 0.000 0.466 198 E N 0.066 120.266 120.200 -0.000 0.000 2.072 198 E HA -0.176 4.175 4.350 0.001 0.000 0.190 198 E C 2.326 178.898 176.600 -0.046 0.000 0.982 198 E CA 0.594 56.987 56.400 -0.012 0.000 0.803 198 E CB -0.171 29.529 29.700 0.000 0.000 0.755 198 E HN 0.618 nan 8.360 nan 0.000 0.453 199 H N 0.351 119.336 119.070 -0.142 0.000 2.422 199 H HA -0.123 4.433 4.556 0.001 0.000 0.298 199 H C 2.268 177.509 175.328 -0.144 0.000 1.098 199 H CA 1.404 57.341 56.048 -0.185 0.000 1.315 199 H CB 0.102 29.620 29.762 -0.407 0.000 1.382 199 H HN 0.229 nan 8.280 nan 0.000 0.523 200 L N 0.378 121.591 121.223 -0.017 0.000 2.012 200 L HA -0.203 4.137 4.340 0.001 0.000 0.210 200 L C 2.850 179.752 176.870 0.053 0.000 1.073 200 L CA 1.637 56.492 54.840 0.026 0.000 0.748 200 L CB -0.474 41.595 42.059 0.016 0.000 0.891 200 L HN 0.285 nan 8.230 nan 0.000 0.431 201 S N -1.894 113.817 115.700 0.018 0.000 2.402 201 S HA -0.148 4.322 4.470 0.001 0.000 0.229 201 S C 1.919 176.527 174.600 0.014 0.000 1.021 201 S CA 1.490 59.700 58.200 0.018 0.000 0.974 201 S CB -0.690 62.512 63.200 0.003 0.000 0.800 201 S HN 0.358 nan 8.310 nan 0.000 0.484 202 T N 2.370 116.912 114.554 -0.020 0.000 2.812 202 T HA 0.154 4.505 4.350 0.001 0.000 0.264 202 T C 1.654 176.357 174.700 0.005 0.000 1.042 202 T CA 1.070 63.147 62.100 -0.038 0.000 1.140 202 T CB -0.455 68.334 68.868 -0.131 0.000 0.870 202 T HN 0.229 nan 8.240 nan 0.000 0.445 203 L N 1.165 122.407 121.223 0.032 0.000 2.005 203 L HA 0.064 4.404 4.340 0.001 0.000 0.207 203 L C 2.660 179.671 176.870 0.234 0.000 1.072 203 L CA 1.653 56.538 54.840 0.074 0.000 0.744 203 L CB -1.023 41.023 42.059 -0.021 0.000 0.895 203 L HN 0.182 nan 8.230 nan 0.000 0.433 204 S N -1.063 114.849 115.700 0.353 0.000 2.400 204 S HA -0.211 4.260 4.470 0.001 0.000 0.232 204 S C 1.859 176.553 174.600 0.158 0.000 1.025 204 S CA 1.582 60.011 58.200 0.381 0.000 0.993 204 S CB -0.259 63.059 63.200 0.196 0.000 0.808 204 S HN 0.595 nan 8.310 nan 0.000 0.478 205 E N 0.202 120.461 120.200 0.098 0.000 2.072 205 E HA -0.067 4.284 4.350 0.001 0.000 0.190 205 E C 2.226 178.850 176.600 0.040 0.000 0.982 205 E CA 0.788 57.214 56.400 0.042 0.000 0.803 205 E CB -0.017 29.696 29.700 0.023 0.000 0.755 205 E HN 0.322 nan 8.360 nan 0.000 0.453 206 K N 0.757 121.194 120.400 0.061 0.000 2.103 206 K HA -0.113 4.208 4.320 0.001 0.000 0.207 206 K C 2.035 178.678 176.600 0.072 0.000 1.048 206 K CA 1.144 57.466 56.287 0.058 0.000 0.930 206 K CB -0.463 32.077 32.500 0.066 0.000 0.716 206 K HN 0.084 nan 8.250 nan 0.000 0.444 207 A N 1.730 124.613 122.820 0.106 0.000 2.067 207 A HA -0.160 4.161 4.320 0.001 0.000 0.219 207 A C 2.048 179.546 177.584 -0.142 0.000 1.158 207 A CA 1.340 53.388 52.037 0.019 0.000 0.661 207 A CB -0.241 18.766 19.000 0.012 0.000 0.801 207 A HN 0.296 nan 8.150 nan 0.000 0.452 208 K N -0.444 119.904 120.400 -0.087 0.000 1.984 208 K HA -0.072 4.249 4.320 0.001 0.000 0.209 208 K C -0.792 175.763 176.600 -0.075 0.000 1.046 208 K CA 1.550 57.775 56.287 -0.104 0.000 0.934 208 K CB -1.009 31.446 32.500 -0.075 0.000 0.717 208 K HN 0.341 nan 8.250 nan 0.000 0.438 209 P HA -0.052 nan 4.420 nan 0.000 0.223 209 P C 0.806 178.094 177.300 -0.019 0.000 1.151 209 P CA 1.067 64.150 63.100 -0.028 0.000 0.787 209 P CB 0.078 31.768 31.700 -0.017 0.000 0.788 210 A N 0.770 123.585 122.820 -0.009 0.000 1.858 210 A HA -0.147 4.173 4.320 0.001 0.000 0.216 210 A C 2.161 179.755 177.584 0.016 0.000 1.190 210 A CA 1.814 53.863 52.037 0.021 0.000 0.617 210 A CB -1.615 17.430 19.000 0.075 0.000 0.827 210 A HN 0.303 nan 8.150 nan 0.000 0.443 211 L N -2.881 118.332 121.223 -0.017 0.000 2.209 211 L HA 0.003 4.343 4.340 0.001 0.000 0.207 211 L C 2.024 178.880 176.870 -0.025 0.000 1.094 211 L CA 1.459 56.290 54.840 -0.014 0.000 0.790 211 L CB -0.659 41.365 42.059 -0.057 0.000 0.932 211 L HN 0.154 nan 8.230 nan 0.000 0.447 212 E N 1.788 121.963 120.200 -0.042 0.000 2.012 212 E HA -0.258 4.092 4.350 0.001 0.000 0.197 212 E C 1.791 178.378 176.600 -0.021 0.000 1.007 212 E CA 2.263 58.642 56.400 -0.035 0.000 0.816 212 E CB -0.634 29.042 29.700 -0.041 0.000 0.762 212 E HN 0.682 nan 8.360 nan 0.000 0.451 213 D N 0.438 120.828 120.400 -0.016 0.000 2.218 213 D HA -0.080 4.561 4.640 0.001 0.000 0.204 213 D C 0.469 176.765 176.300 -0.006 0.000 0.976 213 D CA 0.384 54.378 54.000 -0.011 0.000 0.853 213 D CB -0.018 40.776 40.800 -0.010 0.000 0.939 213 D HN 0.028 nan 8.370 nan 0.000 0.481 214 L N 2.194 123.416 121.223 -0.002 0.000 2.462 214 L HA 0.149 4.489 4.340 0.001 0.000 0.283 214 L C 1.438 178.311 176.870 0.004 0.000 1.166 214 L CA -0.228 54.615 54.840 0.006 0.000 0.964 214 L CB 0.331 42.401 42.059 0.018 0.000 1.294 214 L HN 0.090 nan 8.230 nan 0.000 0.449 215 R N 1.619 122.120 120.500 0.001 0.000 2.343 215 R HA -0.142 4.198 4.340 0.001 0.000 0.202 215 R C 1.239 177.541 176.300 0.002 0.000 1.023 215 R CA 0.183 56.283 56.100 -0.000 0.000 1.084 215 R CB 0.015 30.313 30.300 -0.003 0.000 0.956 215 R HN 0.555 nan 8.270 nan 0.000 0.478 216 Q N 1.091 120.895 119.800 0.007 0.000 1.948 216 Q HA -0.082 4.259 4.340 0.001 0.000 0.205 216 Q C 1.153 177.157 176.000 0.007 0.000 0.992 216 Q CA 2.613 58.420 55.803 0.008 0.000 0.849 216 Q CB -0.191 28.555 28.738 0.013 0.000 0.918 216 Q HN 0.482 nan 8.270 nan 0.000 0.421 217 G N -2.404 106.402 108.800 0.010 0.000 3.450 217 G HA2 0.253 4.213 3.960 0.001 0.000 0.147 217 G HA3 0.253 4.213 3.960 0.001 0.000 0.147 217 G C 0.143 175.047 174.900 0.007 0.000 1.269 217 G CA 0.338 45.443 45.100 0.007 0.000 1.388 217 G HN 0.318 nan 8.290 nan 0.000 0.731 218 L N -0.285 120.945 121.223 0.011 0.000 2.481 218 L HA 0.371 4.712 4.340 0.001 0.000 0.253 218 L C 2.179 179.062 176.870 0.021 0.000 1.071 218 L CA 0.292 55.139 54.840 0.011 0.000 1.189 218 L CB -0.132 41.930 42.059 0.005 0.000 2.356 218 L HN 0.316 nan 8.230 nan 0.000 0.545 219 L N -0.022 121.214 121.223 0.022 0.000 2.023 219 L HA 0.022 4.362 4.340 0.001 0.000 0.205 219 L C -0.549 176.346 176.870 0.041 0.000 1.073 219 L CA 0.771 55.628 54.840 0.028 0.000 0.745 219 L CB -2.598 39.473 42.059 0.020 0.000 0.900 219 L HN 0.162 nan 8.230 nan 0.000 0.435 220 P HA -0.120 nan 4.420 nan 0.000 0.218 220 P C 2.048 179.400 177.300 0.086 0.000 1.146 220 P CA 1.059 64.189 63.100 0.050 0.000 0.813 220 P CB -0.007 31.717 31.700 0.040 0.000 0.778 221 V N -0.744 119.225 119.914 0.091 0.000 2.323 221 V HA -0.177 3.944 4.120 0.001 0.000 0.244 221 V C 2.430 178.627 176.094 0.172 0.000 1.041 221 V CA 1.504 63.885 62.300 0.135 0.000 1.025 221 V CB -1.043 30.817 31.823 0.062 0.000 0.656 221 V HN 0.068 nan 8.190 nan 0.000 0.451 222 L N -0.434 120.853 121.223 0.106 0.000 2.109 222 L HA -0.141 4.199 4.340 0.001 0.000 0.207 222 L C 2.566 179.505 176.870 0.115 0.000 1.086 222 L CA 1.497 56.398 54.840 0.102 0.000 0.760 222 L CB -0.512 41.580 42.059 0.054 0.000 0.910 222 L HN 0.364 nan 8.230 nan 0.000 0.437 223 E N 0.009 120.262 120.200 0.088 0.000 2.023 223 E HA -0.248 4.102 4.350 0.001 0.000 0.196 223 E C 2.391 179.029 176.600 0.063 0.000 1.003 223 E CA 1.949 58.388 56.400 0.064 0.000 0.809 223 E CB -0.086 29.639 29.700 0.042 0.000 0.755 223 E HN 0.211 nan 8.360 nan 0.000 0.449 224 S N -1.512 114.222 115.700 0.057 0.000 2.357 224 S HA -0.067 4.403 4.470 0.001 0.000 0.221 224 S C 1.778 176.358 174.600 -0.033 0.000 1.031 224 S CA 0.919 59.105 58.200 -0.024 0.000 0.982 224 S CB -0.429 62.708 63.200 -0.106 0.000 0.853 224 S HN 0.326 nan 8.310 nan 0.000 0.458 225 F N 1.884 121.879 119.950 0.075 0.000 2.186 225 F HA 0.042 4.569 4.527 0.001 0.000 0.299 225 F C 2.547 178.448 175.800 0.169 0.000 1.090 225 F CA 1.029 59.112 58.000 0.139 0.000 1.307 225 F CB -0.114 38.974 39.000 0.146 0.000 1.019 225 F HN 0.075 nan 8.300 nan 0.000 0.489 226 K N 0.153 120.717 120.400 0.273 0.000 2.063 226 K HA -0.139 4.182 4.320 0.001 0.000 0.208 226 K C 2.113 178.810 176.600 0.162 0.000 1.048 226 K CA 1.177 57.576 56.287 0.187 0.000 0.928 226 K CB -0.868 31.699 32.500 0.113 0.000 0.713 226 K HN 0.172 nan 8.250 nan 0.000 0.442 227 V N 1.656 121.638 119.914 0.113 0.000 2.548 227 V HA -0.195 3.925 4.120 0.001 0.000 0.249 227 V C 2.509 178.642 176.094 0.066 0.000 1.055 227 V CA 1.823 64.165 62.300 0.070 0.000 1.065 227 V CB -0.439 31.401 31.823 0.028 0.000 0.681 227 V HN 0.398 nan 8.190 nan 0.000 0.462 228 S N 0.205 115.943 115.700 0.064 0.000 2.345 228 S HA -0.187 4.284 4.470 0.001 0.000 0.220 228 S C 1.959 176.566 174.600 0.011 0.000 1.031 228 S CA 1.413 59.607 58.200 -0.010 0.000 0.996 228 S CB -0.874 62.257 63.200 -0.115 0.000 0.882 228 S HN 0.428 nan 8.310 nan 0.000 0.445 229 F N 1.711 121.707 119.950 0.078 0.000 2.171 229 F HA 0.080 4.607 4.527 0.001 0.000 0.300 229 F C 2.056 177.891 175.800 0.058 0.000 1.090 229 F CA 0.666 58.713 58.000 0.079 0.000 1.293 229 F CB -0.552 38.503 39.000 0.091 0.000 1.013 229 F HN 0.148 nan 8.300 nan 0.000 0.486 230 L N -0.907 120.450 121.223 0.223 0.000 2.079 230 L HA -0.226 4.114 4.340 0.001 0.000 0.210 230 L C 2.574 179.500 176.870 0.094 0.000 1.081 230 L CA 1.814 56.736 54.840 0.137 0.000 0.752 230 L CB -1.462 40.658 42.059 0.101 0.000 0.896 230 L HN 0.100 nan 8.230 nan 0.000 0.433 231 S N -1.047 114.694 115.700 0.068 0.000 2.362 231 S HA -0.055 4.416 4.470 0.001 0.000 0.221 231 S C 2.203 176.833 174.600 0.050 0.000 1.032 231 S CA 0.894 59.118 58.200 0.040 0.000 0.973 231 S CB -0.200 63.007 63.200 0.012 0.000 0.849 231 S HN 0.393 nan 8.310 nan 0.000 0.465 232 A N 1.642 124.491 122.820 0.048 0.000 1.908 232 A HA 0.015 4.335 4.320 0.001 0.000 0.218 232 A C 2.197 179.899 177.584 0.196 0.000 1.181 232 A CA 1.517 53.615 52.037 0.101 0.000 0.627 232 A CB -0.854 18.145 19.000 -0.001 0.000 0.818 232 A HN 0.576 nan 8.150 nan 0.000 0.445 233 L N -0.939 120.365 121.223 0.135 0.000 2.056 233 L HA -0.163 4.177 4.340 0.001 0.000 0.207 233 L C 2.581 179.530 176.870 0.131 0.000 1.078 233 L CA 1.468 56.388 54.840 0.133 0.000 0.749 233 L CB -0.603 41.530 42.059 0.124 0.000 0.901 233 L HN 0.464 nan 8.230 nan 0.000 0.433 234 E N 0.164 120.425 120.200 0.101 0.000 2.150 234 E HA -0.233 4.117 4.350 0.001 0.000 0.193 234 E C 1.994 178.632 176.600 0.063 0.000 0.985 234 E CA 1.375 57.819 56.400 0.072 0.000 0.814 234 E CB 0.066 29.797 29.700 0.052 0.000 0.752 234 E HN 0.654 nan 8.360 nan 0.000 0.466 235 E N -0.007 120.229 120.200 0.060 0.000 2.076 235 E HA -0.171 4.180 4.350 0.001 0.000 0.190 235 E C 1.625 178.215 176.600 -0.018 0.000 0.979 235 E CA 0.663 57.059 56.400 -0.006 0.000 0.807 235 E CB -0.482 29.175 29.700 -0.072 0.000 0.761 235 E HN 0.265 nan 8.360 nan 0.000 0.454 236 Y N 2.220 122.504 120.300 -0.027 0.000 2.128 236 Y HA -0.165 4.385 4.550 0.001 0.000 0.284 236 Y C 2.695 178.594 175.900 -0.003 0.000 1.154 236 Y CA 2.047 60.129 58.100 -0.030 0.000 1.149 236 Y CB -0.430 37.998 38.460 -0.052 0.000 0.976 236 Y HN 0.072 nan 8.280 nan 0.000 0.505 237 T N 0.058 114.710 114.554 0.163 0.000 2.867 237 T HA -0.166 4.184 4.350 0.001 0.000 0.268 237 T C 1.751 176.486 174.700 0.059 0.000 1.057 237 T CA 1.585 63.743 62.100 0.096 0.000 1.136 237 T CB -0.192 68.721 68.868 0.076 0.000 0.874 237 T HN 0.411 nan 8.240 nan 0.000 0.466 238 K N 1.778 122.205 120.400 0.045 0.000 2.001 238 K HA -0.013 4.308 4.320 0.001 0.000 0.208 238 K C 2.061 178.668 176.600 0.013 0.000 1.048 238 K CA 1.367 57.667 56.287 0.021 0.000 0.932 238 K CB -0.115 32.391 32.500 0.010 0.000 0.715 238 K HN 0.124 nan 8.250 nan 0.000 0.437 239 K N 0.135 120.540 120.400 0.009 0.000 2.098 239 K HA 0.041 4.361 4.320 0.001 0.000 0.203 239 K C 2.123 178.742 176.600 0.033 0.000 1.051 239 K CA 0.899 57.192 56.287 0.009 0.000 0.957 239 K CB -0.165 32.334 32.500 -0.003 0.000 0.738 239 K HN -0.021 nan 8.250 nan 0.000 0.447 240 L N 1.900 123.169 121.223 0.077 0.000 2.042 240 L HA -0.223 4.117 4.340 0.001 0.000 0.210 240 L C 1.809 178.695 176.870 0.026 0.000 1.076 240 L CA 1.563 56.464 54.840 0.101 0.000 0.749 240 L CB -0.578 41.560 42.059 0.132 0.000 0.893 240 L HN 0.183 nan 8.230 nan 0.000 0.432 241 N N -1.162 117.549 118.700 0.018 0.000 2.109 241 N HA -0.130 4.610 4.740 0.001 0.000 0.188 241 N C 1.943 177.438 175.510 -0.025 0.000 1.034 241 N CA 1.896 54.943 53.050 -0.005 0.000 0.846 241 N CB -0.815 37.676 38.487 0.007 0.000 1.010 241 N HN 0.481 nan 8.380 nan 0.000 0.425 242 T N -0.921 113.622 114.554 -0.018 0.000 2.746 242 T HA -0.095 4.255 4.350 0.001 0.000 0.267 242 T C 1.185 175.859 174.700 -0.043 0.000 1.039 242 T CA 0.859 62.944 62.100 -0.025 0.000 1.142 242 T CB -0.322 68.536 68.868 -0.017 0.000 0.866 242 T HN 0.197 nan 8.240 nan 0.000 0.444 243 Q N 0.000 119.768 119.800 -0.054 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 243 Q CA 0.000 55.754 55.803 -0.081 0.000 1.022 243 Q CB 0.000 28.688 28.738 -0.084 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481