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 2fx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE APLPDTPGAP FPAVANFDRS GPYTVSSQSE GPScRIYRPR DLGQGGVRHP DATA SEQUENCE VILWGNGTGA GPSTYAGLLS HWASHGFVVA AAETSNAGTG REMLAcLDYL DATA SEQUENCE VRENDTPYGT YSGKLNTGRV GTSGHSQGGG GSIMAGQDTR VRTTAPIQPY DATA SEQUENCE TLGLGHDSAS QRRQQGPMFL MSGGGDTIAF PYLNAQPVYR RANVPVFWGE DATA SEQUENCE RRYVSHFEPV GSGGAYRGPS TAWFRFQLMD DQDARATFYG AQCSLCTSLL DATA SEQUENCE WSVERRGL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 P HA 0.357 nan 4.420 nan 0.000 0.267 2 P C -0.275 177.019 177.300 -0.011 0.000 1.201 2 P CA -0.062 63.032 63.100 -0.010 0.000 0.775 2 P CB 0.367 32.061 31.700 -0.010 0.000 0.854 3 L N 3.319 124.534 121.223 -0.012 0.000 2.418 3 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 3 L C -1.669 175.192 176.870 -0.014 0.000 1.143 3 L CA -2.034 52.798 54.840 -0.014 0.000 0.809 3 L CB 0.309 42.360 42.059 -0.015 0.000 1.124 3 L HN 0.342 nan 8.230 nan 0.000 0.456 4 P HA -0.035 nan 4.420 nan 0.000 0.269 4 P C -1.077 176.214 177.300 -0.016 0.000 1.209 4 P CA -0.255 62.836 63.100 -0.016 0.000 0.776 4 P CB 0.607 32.297 31.700 -0.017 0.000 0.876 5 D N 1.930 122.319 120.400 -0.017 0.000 2.336 5 D HA 0.132 4.772 4.640 -0.000 0.000 0.249 5 D C -0.082 176.208 176.300 -0.018 0.000 1.213 5 D CA -0.034 53.955 54.000 -0.017 0.000 0.870 5 D CB -0.146 40.640 40.800 -0.023 0.000 1.076 5 D HN 0.235 nan 8.370 nan 0.000 0.483 6 T N 2.546 117.092 114.554 -0.014 0.000 3.332 6 T HA 0.441 4.791 4.350 -0.000 0.000 0.385 6 T C -2.485 172.202 174.700 -0.022 0.000 1.695 6 T CA -1.733 60.355 62.100 -0.019 0.000 1.397 6 T CB 1.014 69.871 68.868 -0.018 0.000 1.100 6 T HN 0.169 nan 8.240 nan 0.000 0.669 7 P HA 0.456 nan 4.420 nan 0.000 0.272 7 P C 0.450 177.711 177.300 -0.066 0.000 1.230 7 P CA 0.110 63.190 63.100 -0.033 0.000 0.788 7 P CB 1.220 32.904 31.700 -0.025 0.000 0.949 8 G N -0.140 108.593 108.800 -0.111 0.000 3.122 8 G HA2 0.598 4.558 3.960 -0.000 0.000 0.180 8 G HA3 0.598 4.558 3.960 -0.000 0.000 0.180 8 G C -0.659 174.135 174.900 -0.176 0.000 1.279 8 G CA -0.444 44.565 45.100 -0.151 0.000 0.987 8 G HN 0.639 nan 8.290 nan 0.000 0.589 9 A N 0.588 123.278 122.820 -0.216 0.000 2.448 9 A HA 0.566 4.886 4.320 -0.000 0.000 0.239 9 A C -1.853 175.564 177.584 -0.277 0.000 1.080 9 A CA -0.560 51.356 52.037 -0.201 0.000 0.779 9 A CB -0.393 18.492 19.000 -0.191 0.000 1.026 9 A HN 0.434 nan 8.150 nan 0.000 0.499 10 P HA 0.206 nan 4.420 nan 0.000 0.271 10 P C -0.774 176.430 177.300 -0.160 0.000 1.218 10 P CA 0.143 63.176 63.100 -0.112 0.000 0.780 10 P CB 0.240 31.924 31.700 -0.026 0.000 0.901 11 F N 2.646 122.595 119.950 -0.002 0.000 2.429 11 F HA 0.237 4.764 4.527 -0.000 0.000 0.348 11 F C -1.119 174.704 175.800 0.038 0.000 1.109 11 F CA -1.401 56.618 58.000 0.032 0.000 1.232 11 F CB -0.539 38.475 39.000 0.024 0.000 1.157 11 F HN 0.228 nan 8.300 nan 0.000 0.564 12 P HA 0.087 nan 4.420 nan 0.000 0.265 12 P C -0.901 176.480 177.300 0.135 0.000 1.187 12 P CA -0.180 62.982 63.100 0.103 0.000 0.766 12 P CB 0.404 32.111 31.700 0.012 0.000 0.820 13 A N 2.541 125.421 122.820 0.098 0.000 2.332 13 A HA 0.531 4.851 4.320 -0.000 0.000 0.258 13 A C 0.088 177.721 177.584 0.082 0.000 1.087 13 A CA -0.240 51.867 52.037 0.117 0.000 0.802 13 A CB 0.179 19.234 19.000 0.091 0.000 1.042 13 A HN 0.478 nan 8.150 nan 0.000 0.489 14 V N -2.317 117.659 119.914 0.104 0.000 2.914 14 V HA 0.795 4.915 4.120 -0.000 0.000 0.314 14 V C 0.531 176.598 176.094 -0.045 0.000 1.084 14 V CA -0.107 62.221 62.300 0.046 0.000 0.963 14 V CB 1.312 33.219 31.823 0.140 0.000 1.025 14 V HN 1.428 nan 8.190 nan 0.000 0.432 15 A N 2.450 125.228 122.820 -0.069 0.000 2.218 15 A HA 0.465 4.785 4.320 -0.000 0.000 0.209 15 A C 0.530 177.978 177.584 -0.227 0.000 1.168 15 A CA 0.410 52.374 52.037 -0.122 0.000 0.804 15 A CB -0.901 18.061 19.000 -0.063 0.000 0.834 15 A HN 1.011 nan 8.150 nan 0.000 0.482 16 N N -2.180 116.362 118.700 -0.264 0.000 2.521 16 N HA 0.406 5.146 4.740 -0.000 0.000 0.269 16 N C -0.542 174.892 175.510 -0.127 0.000 1.079 16 N CA -0.563 52.328 53.050 -0.265 0.000 0.980 16 N CB 1.112 39.575 38.487 -0.041 0.000 1.667 16 N HN -0.045 nan 8.380 nan 0.000 0.498 17 F N 0.336 120.423 119.950 0.229 0.000 2.558 17 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 17 F C 1.904 177.903 175.800 0.332 0.000 1.119 17 F CA 0.311 58.471 58.000 0.266 0.000 1.451 17 F CB -0.005 39.114 39.000 0.198 0.000 1.091 17 F HN 0.557 nan 8.300 nan 0.000 0.563 18 D N -1.046 119.562 120.400 0.347 0.000 2.349 18 D HA 0.014 4.654 4.640 -0.000 0.000 0.214 18 D C 0.749 177.226 176.300 0.294 0.000 1.063 18 D CA 0.143 54.281 54.000 0.231 0.000 0.847 18 D CB 0.110 40.980 40.800 0.117 0.000 0.933 18 D HN -0.010 nan 8.370 nan 0.000 0.513 19 R N 0.984 121.714 120.500 0.383 0.000 2.607 19 R HA 0.392 4.732 4.340 -0.000 0.000 0.261 19 R C 0.538 177.112 176.300 0.457 0.000 1.051 19 R CA -0.674 55.618 56.100 0.320 0.000 1.110 19 R CB 0.692 31.094 30.300 0.170 0.000 1.158 19 R HN 0.108 nan 8.270 nan 0.000 0.543 20 S N -0.665 115.200 115.700 0.274 0.000 2.573 20 S HA 0.357 4.827 4.470 -0.000 0.000 0.277 20 S C 0.745 175.292 174.600 -0.089 0.000 1.346 20 S CA -0.368 57.919 58.200 0.146 0.000 1.034 20 S CB 0.713 63.972 63.200 0.099 0.000 0.879 20 S HN 0.651 nan 8.310 nan 0.000 0.528 21 G N 0.461 109.006 108.800 -0.424 0.000 2.543 21 G HA2 0.493 4.453 3.960 -0.000 0.000 0.290 21 G HA3 0.493 4.453 3.960 -0.000 0.000 0.290 21 G C -1.735 172.984 174.900 -0.301 0.000 1.310 21 G CA -1.603 43.107 45.100 -0.649 0.000 1.025 21 G HN 0.596 nan 8.290 nan 0.000 0.502 22 P HA 0.052 nan 4.420 nan 0.000 0.242 22 P C -0.773 176.283 177.300 -0.407 0.000 1.197 22 P CA 0.508 63.366 63.100 -0.404 0.000 0.765 22 P CB 0.025 31.416 31.700 -0.517 0.000 0.936 23 Y N -0.368 119.937 120.300 0.008 0.000 2.387 23 Y HA 0.318 4.868 4.550 -0.000 0.000 0.336 23 Y C 1.214 177.141 175.900 0.044 0.000 1.067 23 Y CA -0.766 57.362 58.100 0.046 0.000 1.114 23 Y CB 0.646 39.156 38.460 0.083 0.000 1.208 23 Y HN -0.352 nan 8.280 nan 0.000 0.458 24 T N 2.756 117.437 114.554 0.211 0.000 2.919 24 T HA 0.369 4.718 4.350 -0.000 0.000 0.302 24 T C -0.203 174.588 174.700 0.152 0.000 1.031 24 T CA -0.290 61.895 62.100 0.141 0.000 1.127 24 T CB 0.703 69.634 68.868 0.105 0.000 0.952 24 T HN 0.358 nan 8.240 nan 0.000 0.540 25 V N 2.233 122.224 119.914 0.127 0.000 2.960 25 V HA 0.815 4.935 4.120 -0.000 0.000 0.315 25 V C -0.151 176.000 176.094 0.095 0.000 1.087 25 V CA -0.552 61.825 62.300 0.128 0.000 0.982 25 V CB 2.449 34.370 31.823 0.163 0.000 1.039 25 V HN 1.156 nan 8.190 nan 0.000 0.437 26 S N 1.463 117.211 115.700 0.080 0.000 2.618 26 S HA 0.906 5.376 4.470 -0.000 0.000 0.277 26 S C -0.833 173.760 174.600 -0.012 0.000 1.138 26 S CA -0.341 57.879 58.200 0.035 0.000 0.844 26 S CB 2.058 65.263 63.200 0.008 0.000 1.127 26 S HN 1.316 nan 8.310 nan 0.000 0.474 27 S N 0.152 115.787 115.700 -0.109 0.000 2.541 27 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 27 S C -1.400 173.076 174.600 -0.207 0.000 1.133 27 S CA -0.608 57.393 58.200 -0.331 0.000 0.876 27 S CB 1.826 64.550 63.200 -0.793 0.000 1.105 27 S HN 0.956 nan 8.310 nan 0.000 0.470 28 Q N 0.443 120.125 119.800 -0.196 0.000 2.426 28 Q HA 0.487 4.827 4.340 -0.000 0.000 0.278 28 Q C -1.598 174.355 176.000 -0.078 0.000 1.007 28 Q CA -0.455 55.292 55.803 -0.093 0.000 0.850 28 Q CB 2.471 31.196 28.738 -0.022 0.000 1.427 28 Q HN 0.868 nan 8.270 nan 0.000 0.391 29 S N 1.928 117.599 115.700 -0.049 0.000 2.499 29 S HA 0.490 4.960 4.470 -0.000 0.000 0.279 29 S C -1.097 173.487 174.600 -0.026 0.000 1.219 29 S CA -0.050 58.130 58.200 -0.034 0.000 1.062 29 S CB 0.405 63.592 63.200 -0.022 0.000 0.978 29 S HN 0.552 nan 8.310 nan 0.000 0.489 30 E N 2.926 123.095 120.200 -0.052 0.000 2.416 30 E HA 0.613 4.963 4.350 -0.000 0.000 0.280 30 E C 0.186 176.593 176.600 -0.322 0.000 1.055 30 E CA -0.905 55.442 56.400 -0.089 0.000 0.825 30 E CB 0.414 30.146 29.700 0.053 0.000 1.312 30 E HN 1.027 nan 8.360 nan 0.000 0.452 31 G N 1.379 109.856 108.800 -0.539 0.000 2.562 31 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.250 31 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.250 31 G C -2.084 172.566 174.900 -0.417 0.000 1.269 31 G CA -0.203 44.313 45.100 -0.974 0.000 0.919 31 G HN 0.682 nan 8.290 nan 0.000 0.574 32 P HA 0.351 nan 4.420 nan 0.000 0.225 32 P C -0.127 177.111 177.300 -0.104 0.000 1.768 32 P CA 0.940 63.949 63.100 -0.153 0.000 0.943 32 P CB -0.438 31.209 31.700 -0.088 0.000 1.936 33 S N -1.416 114.222 115.700 -0.103 0.000 3.886 33 S HA -0.101 4.369 4.470 -0.000 0.000 0.398 33 S C 0.283 174.866 174.600 -0.028 0.000 0.931 33 S CA 0.248 58.419 58.200 -0.047 0.000 1.217 33 S CB -2.235 60.956 63.200 -0.016 0.000 0.874 33 S HN 0.575 nan 8.310 nan 0.000 0.521 34 c N 1.359 119.925 118.600 -0.057 0.000 2.507 34 c HA 0.804 5.374 4.570 -0.000 0.000 0.319 34 c C 0.539 174.638 174.090 0.014 0.000 1.208 34 c CA -0.999 55.327 56.329 -0.006 0.000 1.619 34 c CB 1.584 44.070 42.510 -0.040 0.000 2.230 34 c HN 0.731 nan 8.230 nan 0.000 0.492 35 R N 2.343 122.890 120.500 0.078 0.000 2.265 35 R HA 0.697 5.037 4.340 -0.000 0.000 0.328 35 R C -1.204 175.120 176.300 0.040 0.000 0.969 35 R CA -0.127 55.992 56.100 0.032 0.000 0.832 35 R CB 0.138 30.499 30.300 0.102 0.000 1.139 35 R HN 0.773 nan 8.270 nan 0.000 0.457 36 I N 5.766 126.307 120.570 -0.048 0.000 2.339 36 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 36 I C -0.722 175.342 176.117 -0.088 0.000 0.994 36 I CA -0.953 60.378 61.300 0.052 0.000 1.191 36 I CB 1.165 39.253 38.000 0.148 0.000 1.343 36 I HN 0.592 nan 8.210 nan 0.000 0.458 37 Y N 6.337 126.705 120.300 0.114 0.000 2.328 37 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 37 Y C 0.277 176.243 175.900 0.110 0.000 1.008 37 Y CA -0.579 57.581 58.100 0.101 0.000 1.129 37 Y CB 1.267 39.781 38.460 0.090 0.000 1.185 37 Y HN 0.546 nan 8.280 nan 0.000 0.476 38 R N 1.743 122.353 120.500 0.183 0.000 2.716 38 R HA 0.581 4.920 4.340 -0.000 0.000 0.271 38 R C -3.518 172.800 176.300 0.031 0.000 1.028 38 R CA -2.516 53.639 56.100 0.090 0.000 0.883 38 R CB 0.979 31.317 30.300 0.064 0.000 1.250 38 R HN 0.197 nan 8.270 nan 0.000 0.465 39 P HA -0.035 nan 4.420 nan 0.000 0.264 39 P C 0.029 177.301 177.300 -0.047 0.000 1.183 39 P CA -0.174 62.879 63.100 -0.078 0.000 0.763 39 P CB 0.589 32.081 31.700 -0.347 0.000 0.807 40 R N 2.471 122.985 120.500 0.022 0.000 2.081 40 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 40 R C -0.241 176.054 176.300 -0.007 0.000 1.131 40 R CA 1.523 57.632 56.100 0.014 0.000 0.960 40 R CB -0.022 30.304 30.300 0.044 0.000 0.856 40 R HN 0.544 nan 8.270 nan 0.000 0.436 41 D N 1.358 121.767 120.400 0.015 0.000 2.460 41 D HA 0.130 4.770 4.640 -0.000 0.000 0.232 41 D C -0.679 175.627 176.300 0.009 0.000 1.079 41 D CA -0.483 53.528 54.000 0.017 0.000 0.864 41 D CB 1.445 42.278 40.800 0.054 0.000 1.048 41 D HN -0.069 nan 8.370 nan 0.000 0.523 42 L N 0.938 122.153 121.223 -0.014 0.000 2.439 42 L HA 0.285 4.625 4.340 -0.000 0.000 0.269 42 L C 1.644 178.631 176.870 0.195 0.000 1.179 42 L CA 0.770 55.654 54.840 0.074 0.000 0.828 42 L CB 0.467 42.508 42.059 -0.030 0.000 1.106 42 L HN 0.765 nan 8.230 nan 0.000 0.467 43 G N 2.255 111.289 108.800 0.391 0.000 2.179 43 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 43 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 43 G C 0.447 175.345 174.900 -0.002 0.000 1.010 43 G CA 0.276 45.402 45.100 0.044 0.000 0.736 43 G HN 0.634 nan 8.290 nan 0.000 0.513 44 Q N -0.713 119.120 119.800 0.055 0.000 2.263 44 Q HA 0.385 4.725 4.340 -0.000 0.000 0.289 44 Q C 1.544 177.553 176.000 0.015 0.000 1.061 44 Q CA 1.210 57.057 55.803 0.073 0.000 0.927 44 Q CB 0.280 29.139 28.738 0.201 0.000 1.154 44 Q HN 1.512 nan 8.270 nan 0.000 0.378 45 G N 2.326 111.120 108.800 -0.010 0.000 2.168 45 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 45 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 45 G C 0.701 175.543 174.900 -0.097 0.000 0.977 45 G CA 0.246 45.318 45.100 -0.046 0.000 0.659 45 G HN 1.434 nan 8.290 nan 0.000 0.533 46 G N -2.309 106.423 108.800 -0.112 0.000 2.157 46 G HA2 0.085 4.045 3.960 -0.000 0.000 0.239 46 G HA3 0.085 4.045 3.960 -0.000 0.000 0.239 46 G C 1.144 175.901 174.900 -0.239 0.000 0.982 46 G CA 1.334 46.349 45.100 -0.142 0.000 0.650 46 G HN 2.330 nan 8.290 nan 0.000 0.527 47 V N -1.617 118.076 119.914 -0.368 0.000 2.963 47 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 47 V C 0.322 176.093 176.094 -0.538 0.000 1.077 47 V CA -0.700 61.204 62.300 -0.661 0.000 1.124 47 V CB 1.225 32.370 31.823 -1.129 0.000 0.987 47 V HN 0.305 nan 8.190 nan 0.000 0.487 48 R N 2.771 123.009 120.500 -0.438 0.000 2.409 48 R HA 0.438 4.778 4.340 -0.000 0.000 0.313 48 R C -0.681 175.590 176.300 -0.049 0.000 0.953 48 R CA -0.414 55.558 56.100 -0.213 0.000 0.849 48 R CB 1.042 31.292 30.300 -0.084 0.000 1.171 48 R HN 0.926 nan 8.270 nan 0.000 0.458 49 H N 3.389 122.562 119.070 0.171 0.000 2.690 49 H HA 0.227 4.783 4.556 -0.000 0.000 0.314 49 H C -2.027 173.356 175.328 0.091 0.000 1.069 49 H CA -1.845 54.314 56.048 0.185 0.000 1.436 49 H CB 0.713 30.540 29.762 0.108 0.000 1.462 49 H HN 0.139 nan 8.280 nan 0.000 0.511 50 P HA 0.033 nan 4.420 nan 0.000 0.274 50 P C -0.318 177.083 177.300 0.169 0.000 1.237 50 P CA -0.326 62.849 63.100 0.125 0.000 0.793 50 P CB 0.894 32.672 31.700 0.130 0.000 0.977 51 V N 3.255 123.220 119.914 0.085 0.000 2.513 51 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 51 V C 0.209 176.238 176.094 -0.107 0.000 1.035 51 V CA -0.469 61.847 62.300 0.027 0.000 0.889 51 V CB 1.477 33.300 31.823 0.001 0.000 0.988 51 V HN 0.366 nan 8.190 nan 0.000 0.440 52 I N 5.035 125.511 120.570 -0.156 0.000 2.418 52 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 52 I C -0.684 175.386 176.117 -0.079 0.000 1.008 52 I CA -0.421 60.673 61.300 -0.344 0.000 1.104 52 I CB 1.761 39.330 38.000 -0.718 0.000 1.264 52 I HN 0.340 nan 8.210 nan 0.000 0.438 53 L N 5.907 127.110 121.223 -0.033 0.000 2.307 53 L HA 0.431 4.771 4.340 -0.000 0.000 0.282 53 L C -0.747 176.232 176.870 0.182 0.000 1.051 53 L CA -0.402 54.486 54.840 0.079 0.000 0.804 53 L CB 1.495 43.575 42.059 0.036 0.000 1.197 53 L HN 0.611 nan 8.230 nan 0.000 0.431 54 W N 3.142 124.477 121.300 0.057 0.000 2.702 54 W HA 0.648 5.308 4.660 -0.000 0.000 0.331 54 W C -0.853 175.689 176.519 0.039 0.000 1.049 54 W CA -0.845 56.545 57.345 0.075 0.000 1.230 54 W CB 2.239 31.771 29.460 0.120 0.000 1.408 54 W HN 0.504 nan 8.180 nan 0.000 0.492 55 G N 3.970 112.246 108.800 -0.874 0.000 2.417 55 G HA2 0.301 4.261 3.960 -0.000 0.000 0.320 55 G HA3 0.301 4.261 3.960 -0.000 0.000 0.320 55 G C -0.846 173.436 174.900 -1.031 0.000 1.204 55 G CA -0.821 43.875 45.100 -0.673 0.000 0.923 55 G HN 0.644 nan 8.290 nan 0.000 0.466 56 N N 0.191 118.668 118.700 -0.372 0.000 2.399 56 N HA 0.414 5.154 4.740 -0.000 0.000 0.250 56 N C 1.017 176.514 175.510 -0.022 0.000 1.272 56 N CA -0.015 53.025 53.050 -0.016 0.000 0.928 56 N CB 0.873 39.554 38.487 0.323 0.000 1.158 56 N HN 0.553 nan 8.380 nan 0.000 0.463 57 G N -0.543 108.412 108.800 0.258 0.000 2.594 57 G HA2 0.065 4.025 3.960 -0.000 0.000 0.243 57 G HA3 0.065 4.025 3.960 -0.000 0.000 0.243 57 G C -0.339 174.633 174.900 0.120 0.000 1.229 57 G CA -0.492 44.707 45.100 0.164 0.000 0.843 57 G HN 0.407 nan 8.290 nan 0.000 0.578 58 T N 0.500 115.068 114.554 0.023 0.000 2.866 58 T HA 0.350 4.700 4.350 -0.000 0.000 0.293 58 T C 1.602 176.332 174.700 0.051 0.000 1.005 58 T CA 1.406 63.510 62.100 0.007 0.000 1.162 58 T CB 0.535 69.362 68.868 -0.069 0.000 0.968 58 T HN 1.821 nan 8.240 nan 0.000 0.530 59 G N 1.696 110.529 108.800 0.055 0.000 2.179 59 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.260 59 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.260 59 G C 0.202 175.156 174.900 0.090 0.000 0.977 59 G CA 0.020 45.156 45.100 0.060 0.000 0.641 59 G HN 1.184 nan 8.290 nan 0.000 0.533 60 A N -0.591 122.315 122.820 0.143 0.000 2.269 60 A HA 0.981 5.301 4.320 -0.000 0.000 0.327 60 A C 0.683 178.393 177.584 0.210 0.000 1.112 60 A CA 0.478 52.623 52.037 0.179 0.000 0.865 60 A CB 1.441 20.612 19.000 0.286 0.000 1.227 60 A HN 1.725 nan 8.150 nan 0.000 0.498 61 G N -1.277 107.644 108.800 0.202 0.000 2.685 61 G HA2 0.556 4.516 3.960 -0.000 0.000 0.298 61 G HA3 0.556 4.516 3.960 -0.000 0.000 0.298 61 G C -2.337 172.746 174.900 0.306 0.000 1.277 61 G CA -1.466 43.762 45.100 0.215 0.000 0.986 61 G HN 0.334 nan 8.290 nan 0.000 0.487 62 P HA -0.113 nan 4.420 nan 0.000 0.216 62 P C 2.048 179.508 177.300 0.268 0.000 1.153 62 P CA 1.661 64.983 63.100 0.370 0.000 0.858 62 P CB 0.239 32.169 31.700 0.384 0.000 0.789 63 S N -1.404 114.416 115.700 0.201 0.000 2.442 63 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 63 S C 1.759 176.356 174.600 -0.006 0.000 1.007 63 S CA 1.515 59.786 58.200 0.117 0.000 0.965 63 S CB -1.376 61.873 63.200 0.081 0.000 0.773 63 S HN 0.288 nan 8.310 nan 0.000 0.504 64 T N 0.851 115.375 114.554 -0.050 0.000 2.849 64 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 64 T C 0.425 174.797 174.700 -0.547 0.000 1.066 64 T CA 1.135 63.041 62.100 -0.323 0.000 1.130 64 T CB -0.290 68.316 68.868 -0.437 0.000 0.864 64 T HN 0.591 nan 8.240 nan 0.000 0.481 65 Y N -0.429 119.801 120.300 -0.116 0.000 2.720 65 Y HA 0.667 5.217 4.550 -0.000 0.000 0.268 65 Y C 1.705 177.333 175.900 -0.452 0.000 1.142 65 Y CA -0.962 56.950 58.100 -0.314 0.000 1.193 65 Y CB -0.510 37.645 38.460 -0.508 0.000 1.176 65 Y HN 0.092 nan 8.280 nan 0.000 0.542 66 A N 0.675 123.368 122.820 -0.212 0.000 1.883 66 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 66 A C 2.521 179.951 177.584 -0.257 0.000 1.186 66 A CA 2.117 54.014 52.037 -0.232 0.000 0.624 66 A CB -1.167 17.832 19.000 -0.003 0.000 0.822 66 A HN 0.578 nan 8.150 nan 0.000 0.444 67 G N -0.260 108.430 108.800 -0.184 0.000 2.446 67 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 67 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 67 G C 1.506 176.269 174.900 -0.228 0.000 1.168 67 G CA 1.335 46.347 45.100 -0.147 0.000 0.771 67 G HN 0.499 nan 8.290 nan 0.000 0.551 68 L N -0.094 120.900 121.223 -0.381 0.000 2.027 68 L HA 0.081 4.421 4.340 -0.000 0.000 0.206 68 L C 2.611 178.991 176.870 -0.816 0.000 1.074 68 L CA 1.339 55.801 54.840 -0.631 0.000 0.745 68 L CB -0.631 40.957 42.059 -0.785 0.000 0.898 68 L HN 0.107 nan 8.230 nan 0.000 0.433 69 L N -0.648 120.076 121.223 -0.832 0.000 2.012 69 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 69 L C 2.636 179.304 176.870 -0.337 0.000 1.073 69 L CA 1.903 56.287 54.840 -0.760 0.000 0.748 69 L CB -1.392 39.913 42.059 -1.257 0.000 0.891 69 L HN 0.279 nan 8.230 nan 0.000 0.431 70 S N -1.909 113.641 115.700 -0.250 0.000 2.368 70 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 70 S C 1.936 176.623 174.600 0.145 0.000 1.030 70 S CA 1.301 59.540 58.200 0.065 0.000 0.999 70 S CB -0.504 62.743 63.200 0.079 0.000 0.844 70 S HN 0.623 nan 8.310 nan 0.000 0.459 71 H N 0.434 119.511 119.070 0.013 0.000 2.290 71 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 71 H C 1.874 177.440 175.328 0.397 0.000 1.087 71 H CA 2.207 58.338 56.048 0.138 0.000 1.291 71 H CB -0.273 29.480 29.762 -0.016 0.000 1.369 71 H HN 0.349 nan 8.280 nan 0.000 0.492 72 W N 0.731 122.146 121.300 0.193 0.000 2.335 72 W HA -0.104 4.556 4.660 -0.000 0.000 0.311 72 W C 2.912 179.647 176.519 0.361 0.000 1.213 72 W CA 1.579 59.071 57.345 0.245 0.000 1.274 72 W CB -1.381 28.139 29.460 0.100 0.000 1.148 72 W HN 0.452 nan 8.180 nan 0.000 0.498 73 A N 0.461 123.568 122.820 0.478 0.000 1.978 73 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 73 A C 2.191 179.962 177.584 0.312 0.000 1.170 73 A CA 2.745 54.993 52.037 0.352 0.000 0.636 73 A CB -1.158 18.022 19.000 0.301 0.000 0.810 73 A HN 0.287 nan 8.150 nan 0.000 0.448 74 S N -1.038 114.839 115.700 0.296 0.000 2.447 74 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 74 S C 1.610 176.346 174.600 0.227 0.000 1.006 74 S CA 1.432 59.777 58.200 0.242 0.000 0.957 74 S CB -0.698 62.577 63.200 0.126 0.000 0.773 74 S HN 0.687 nan 8.310 nan 0.000 0.507 75 H N 1.099 120.315 119.070 0.244 0.000 2.529 75 H HA 0.356 4.912 4.556 -0.000 0.000 0.277 75 H C 1.717 177.097 175.328 0.087 0.000 0.999 75 H CA 0.776 56.943 56.048 0.199 0.000 1.256 75 H CB 0.090 30.008 29.762 0.260 0.000 1.402 75 H HN 0.615 nan 8.280 nan 0.000 0.566 76 G N -1.384 107.518 108.800 0.170 0.000 2.164 76 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.154 76 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.154 76 G C -0.269 174.450 174.900 -0.302 0.000 1.014 76 G CA -0.590 44.438 45.100 -0.119 0.000 0.683 76 G HN 0.116 nan 8.290 nan 0.000 0.500 77 F N 0.359 120.316 119.950 0.011 0.000 2.371 77 F HA 0.606 5.133 4.527 -0.000 0.000 0.329 77 F C 0.880 176.686 175.800 0.010 0.000 1.107 77 F CA -0.466 57.520 58.000 -0.023 0.000 1.137 77 F CB 1.800 40.769 39.000 -0.052 0.000 1.214 77 F HN 0.242 nan 8.300 nan 0.000 0.536 78 V N 3.284 123.322 119.914 0.207 0.000 2.347 78 V HA 0.651 4.771 4.120 -0.000 0.000 0.280 78 V C -1.028 175.169 176.094 0.171 0.000 1.021 78 V CA -0.541 61.844 62.300 0.143 0.000 0.847 78 V CB 1.032 32.911 31.823 0.094 0.000 0.990 78 V HN 0.472 nan 8.190 nan 0.000 0.444 79 V N 6.477 126.530 119.914 0.232 0.000 2.350 79 V HA 0.735 4.855 4.120 -0.000 0.000 0.276 79 V C 0.733 176.991 176.094 0.273 0.000 1.028 79 V CA 0.072 62.522 62.300 0.249 0.000 0.860 79 V CB 1.215 33.239 31.823 0.336 0.000 0.990 79 V HN 1.195 nan 8.190 nan 0.000 0.453 80 A N 4.585 127.533 122.820 0.213 0.000 2.322 80 A HA 0.802 5.122 4.320 -0.000 0.000 0.327 80 A C 0.381 178.119 177.584 0.257 0.000 1.394 80 A CA -0.308 51.849 52.037 0.200 0.000 0.921 80 A CB 0.403 19.477 19.000 0.123 0.000 1.153 80 A HN 1.140 nan 8.150 nan 0.000 0.523 81 A N 2.527 125.544 122.820 0.328 0.000 2.276 81 A HA 0.666 4.986 4.320 -0.000 0.000 0.300 81 A C 0.752 178.500 177.584 0.272 0.000 1.235 81 A CA 0.129 52.410 52.037 0.407 0.000 0.867 81 A CB 0.129 19.444 19.000 0.523 0.000 1.137 81 A HN 1.902 nan 8.150 nan 0.000 0.527 82 A N 2.330 125.272 122.820 0.202 0.000 2.511 82 A HA 0.323 4.643 4.320 -0.000 0.000 0.242 82 A C 1.024 178.697 177.584 0.148 0.000 1.069 82 A CA -0.172 51.937 52.037 0.121 0.000 0.763 82 A CB 0.122 19.161 19.000 0.065 0.000 1.001 82 A HN 0.848 nan 8.150 nan 0.000 0.498 83 E N 1.191 121.457 120.200 0.110 0.000 2.204 83 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 83 E C 1.032 177.694 176.600 0.104 0.000 0.989 83 E CA 0.935 57.402 56.400 0.112 0.000 0.824 83 E CB -0.393 29.349 29.700 0.069 0.000 0.756 83 E HN 0.742 nan 8.360 nan 0.000 0.477 84 T N 0.981 115.581 114.554 0.077 0.000 2.933 84 T HA -0.040 4.310 4.350 -0.000 0.000 0.306 84 T C 1.312 176.056 174.700 0.074 0.000 1.045 84 T CA 0.652 62.788 62.100 0.060 0.000 1.143 84 T CB 0.467 69.357 68.868 0.036 0.000 1.003 84 T HN 0.155 nan 8.240 nan 0.000 0.540 85 S N 3.124 118.863 115.700 0.064 0.000 2.593 85 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 85 S C 0.441 175.068 174.600 0.045 0.000 0.966 85 S CA -0.169 58.074 58.200 0.072 0.000 0.914 85 S CB -0.176 63.069 63.200 0.074 0.000 0.776 85 S HN 0.755 nan 8.310 nan 0.000 0.523 86 N N 1.225 119.942 118.700 0.029 0.000 2.841 86 N HA 0.576 5.315 4.740 -0.000 0.000 0.257 86 N C -0.167 175.347 175.510 0.006 0.000 1.396 86 N CA -0.046 53.012 53.050 0.014 0.000 0.823 86 N CB 1.432 39.927 38.487 0.013 0.000 1.162 86 N HN 0.324 nan 8.380 nan 0.000 0.503 87 A N 0.330 123.144 122.820 -0.010 0.000 2.415 87 A HA 0.297 4.617 4.320 -0.000 0.000 0.248 87 A C 1.953 179.522 177.584 -0.025 0.000 1.299 87 A CA 0.005 52.026 52.037 -0.026 0.000 0.899 87 A CB -0.257 18.701 19.000 -0.069 0.000 0.997 87 A HN 0.585 nan 8.150 nan 0.000 0.506 88 G N 0.250 109.050 108.800 -0.001 0.000 2.448 88 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 88 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 88 G C 1.571 176.486 174.900 0.026 0.000 1.127 88 G CA 1.779 46.895 45.100 0.028 0.000 0.766 88 G HN 0.668 nan 8.290 nan 0.000 0.552 89 T N -2.870 111.687 114.554 0.005 0.000 3.067 89 T HA 0.326 4.675 4.350 -0.000 0.000 0.261 89 T C 2.099 176.787 174.700 -0.020 0.000 1.110 89 T CA 0.982 63.075 62.100 -0.012 0.000 1.113 89 T CB -0.084 68.777 68.868 -0.013 0.000 0.917 89 T HN 1.302 nan 8.240 nan 0.000 0.499 90 G N 2.526 111.315 108.800 -0.018 0.000 2.184 90 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 90 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 90 G C 1.176 176.067 174.900 -0.014 0.000 0.975 90 G CA 0.669 45.756 45.100 -0.021 0.000 0.642 90 G HN 0.760 nan 8.290 nan 0.000 0.536 91 R N 1.063 121.556 120.500 -0.011 0.000 2.092 91 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 91 R C 1.778 178.079 176.300 0.001 0.000 1.119 91 R CA 2.291 58.388 56.100 -0.006 0.000 0.970 91 R CB -0.669 29.627 30.300 -0.006 0.000 0.864 91 R HN 0.379 nan 8.270 nan 0.000 0.440 92 E N 0.976 121.177 120.200 0.002 0.000 2.150 92 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 92 E C 2.199 178.808 176.600 0.015 0.000 0.985 92 E CA 1.553 57.959 56.400 0.009 0.000 0.814 92 E CB -0.355 29.352 29.700 0.012 0.000 0.752 92 E HN 0.329 nan 8.360 nan 0.000 0.466 93 M N -0.260 119.345 119.600 0.009 0.000 2.086 93 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 93 M C 1.485 177.799 176.300 0.023 0.000 1.067 93 M CA 0.989 56.300 55.300 0.018 0.000 1.116 93 M CB -0.133 32.466 32.600 -0.003 0.000 1.348 93 M HN 0.123 nan 8.290 nan 0.000 0.407 94 L N 0.071 121.301 121.223 0.013 0.000 2.141 94 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 94 L C 2.712 179.596 176.870 0.025 0.000 1.094 94 L CA 1.741 56.590 54.840 0.015 0.000 0.763 94 L CB -1.654 40.409 42.059 0.006 0.000 0.908 94 L HN 0.246 nan 8.230 nan 0.000 0.437 95 A N -1.463 121.372 122.820 0.025 0.000 1.940 95 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 95 A C 2.496 180.116 177.584 0.060 0.000 1.176 95 A CA 1.877 53.934 52.037 0.034 0.000 0.631 95 A CB -1.092 17.919 19.000 0.019 0.000 0.814 95 A HN 0.520 nan 8.150 nan 0.000 0.446 96 c N -1.445 117.189 118.600 0.057 0.000 2.440 96 c HA -0.002 4.568 4.570 -0.000 0.000 0.278 96 c C 2.482 176.640 174.090 0.113 0.000 1.295 96 c CA 0.909 57.292 56.329 0.090 0.000 1.738 96 c CB -1.344 41.209 42.510 0.073 0.000 1.987 96 c HN 0.672 nan 8.230 nan 0.000 0.492 97 L N 1.788 123.048 121.223 0.061 0.000 1.989 97 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 97 L C 2.049 178.936 176.870 0.028 0.000 1.071 97 L CA 2.112 56.969 54.840 0.029 0.000 0.749 97 L CB -1.087 40.980 42.059 0.013 0.000 0.890 97 L HN 0.278 nan 8.230 nan 0.000 0.431 98 D N -1.420 119.008 120.400 0.046 0.000 2.133 98 D HA -0.291 4.349 4.640 -0.000 0.000 0.195 98 D C 2.047 178.383 176.300 0.059 0.000 0.997 98 D CA 1.912 55.937 54.000 0.042 0.000 0.840 98 D CB -0.433 40.396 40.800 0.048 0.000 0.947 98 D HN 0.532 nan 8.370 nan 0.000 0.452 99 Y N 1.439 121.718 120.300 -0.035 0.000 2.145 99 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 99 Y C 2.245 178.095 175.900 -0.084 0.000 1.145 99 Y CA 1.262 59.336 58.100 -0.043 0.000 1.148 99 Y CB -0.483 37.955 38.460 -0.037 0.000 0.981 99 Y HN -0.095 nan 8.280 nan 0.000 0.507 100 L N -1.156 119.911 121.223 -0.259 0.000 2.046 100 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 100 L C 2.392 179.100 176.870 -0.271 0.000 1.077 100 L CA 1.081 55.679 54.840 -0.404 0.000 0.747 100 L CB -0.843 41.051 42.059 -0.275 0.000 0.896 100 L HN 0.132 nan 8.230 nan 0.000 0.432 101 V N -0.034 119.789 119.914 -0.152 0.000 2.233 101 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 101 V C 2.689 178.717 176.094 -0.110 0.000 1.050 101 V CA 2.016 64.257 62.300 -0.097 0.000 1.010 101 V CB -0.570 31.221 31.823 -0.053 0.000 0.637 101 V HN 0.380 nan 8.190 nan 0.000 0.444 102 R N -0.280 120.147 120.500 -0.121 0.000 2.080 102 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 102 R C 2.423 178.638 176.300 -0.142 0.000 1.137 102 R CA 1.726 57.761 56.100 -0.108 0.000 0.943 102 R CB -0.335 29.913 30.300 -0.086 0.000 0.846 102 R HN 0.498 nan 8.270 nan 0.000 0.431 103 E N 0.032 120.081 120.200 -0.251 0.000 2.118 103 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 103 E C 1.638 178.200 176.600 -0.063 0.000 0.992 103 E CA 1.135 57.420 56.400 -0.190 0.000 0.804 103 E CB -0.395 29.112 29.700 -0.322 0.000 0.741 103 E HN 0.290 nan 8.360 nan 0.000 0.458 104 N N 1.133 119.786 118.700 -0.079 0.000 2.142 104 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 104 N C 1.187 176.676 175.510 -0.035 0.000 1.023 104 N CA 1.390 54.428 53.050 -0.020 0.000 0.852 104 N CB -0.013 38.456 38.487 -0.031 0.000 0.998 104 N HN -0.003 nan 8.380 nan 0.000 0.424 105 D N -0.737 119.629 120.400 -0.057 0.000 2.234 105 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 105 D C 0.345 176.594 176.300 -0.085 0.000 0.962 105 D CA 0.606 54.569 54.000 -0.062 0.000 0.855 105 D CB -0.736 40.031 40.800 -0.056 0.000 0.951 105 D HN 0.417 nan 8.370 nan 0.000 0.500 106 T N -0.810 113.689 114.554 -0.091 0.000 2.932 106 T HA 0.097 4.447 4.350 -0.000 0.000 0.312 106 T C -1.856 172.722 174.700 -0.203 0.000 1.071 106 T CA -1.156 60.868 62.100 -0.128 0.000 1.128 106 T CB 1.582 70.396 68.868 -0.090 0.000 0.984 106 T HN -0.185 nan 8.240 nan 0.000 0.549 107 P HA 0.023 nan 4.420 nan 0.000 0.217 107 P C 0.008 176.945 177.300 -0.605 0.000 1.151 107 P CA 0.900 63.619 63.100 -0.634 0.000 0.828 107 P CB -0.011 31.007 31.700 -1.137 0.000 0.788 108 Y N -1.179 119.123 120.300 0.003 0.000 2.736 108 Y HA 0.549 5.099 4.550 -0.000 0.000 0.293 108 Y C 1.200 177.100 175.900 -0.001 0.000 1.062 108 Y CA -0.973 57.128 58.100 0.001 0.000 1.247 108 Y CB -0.137 38.324 38.460 0.002 0.000 1.200 108 Y HN -0.179 nan 8.280 nan 0.000 0.552 109 G N -0.685 108.163 108.800 0.080 0.000 2.887 109 G HA2 0.298 4.258 3.960 -0.000 0.000 0.277 109 G HA3 0.298 4.258 3.960 -0.000 0.000 0.277 109 G C 0.741 175.633 174.900 -0.013 0.000 1.346 109 G CA -0.374 44.760 45.100 0.057 0.000 1.058 109 G HN 0.067 nan 8.290 nan 0.000 0.535 110 T N -0.361 114.129 114.554 -0.106 0.000 2.665 110 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 110 T C 1.679 176.149 174.700 -0.384 0.000 1.035 110 T CA 1.950 63.859 62.100 -0.319 0.000 1.151 110 T CB -0.370 68.133 68.868 -0.609 0.000 0.862 110 T HN 0.436 nan 8.240 nan 0.000 0.438 111 Y N 1.221 121.508 120.300 -0.021 0.000 2.457 111 Y HA 0.343 4.893 4.550 -0.000 0.000 0.263 111 Y C 1.280 177.165 175.900 -0.026 0.000 1.164 111 Y CA -0.640 57.446 58.100 -0.024 0.000 1.274 111 Y CB -0.163 38.262 38.460 -0.058 0.000 1.097 111 Y HN -0.042 nan 8.280 nan 0.000 0.523 112 S N 1.074 116.818 115.700 0.075 0.000 2.629 112 S HA 0.209 4.679 4.470 -0.000 0.000 0.302 112 S C 1.414 176.026 174.600 0.019 0.000 1.244 112 S CA 0.885 59.099 58.200 0.024 0.000 1.098 112 S CB -0.173 63.014 63.200 -0.021 0.000 0.858 112 S HN 0.828 nan 8.310 nan 0.000 0.502 113 G N 3.092 111.900 108.800 0.013 0.000 2.168 113 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 113 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 113 G C 0.835 175.751 174.900 0.028 0.000 0.977 113 G CA 0.385 45.489 45.100 0.007 0.000 0.659 113 G HN 0.577 nan 8.290 nan 0.000 0.533 114 K N -0.553 119.891 120.400 0.073 0.000 2.354 114 K HA 0.374 4.694 4.320 -0.000 0.000 0.194 114 K C 1.428 178.129 176.600 0.168 0.000 1.045 114 K CA 0.240 56.601 56.287 0.122 0.000 1.026 114 K CB 0.282 32.901 32.500 0.198 0.000 0.866 114 K HN 0.504 nan 8.250 nan 0.000 0.530 115 L N 1.362 122.669 121.223 0.140 0.000 2.399 115 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 115 L C 0.306 177.217 176.870 0.068 0.000 1.089 115 L CA -0.819 54.099 54.840 0.130 0.000 0.802 115 L CB 0.501 42.609 42.059 0.080 0.000 1.180 115 L HN -0.079 nan 8.230 nan 0.000 0.454 116 N N -0.011 118.731 118.700 0.070 0.000 2.800 116 N HA 0.092 4.832 4.740 -0.000 0.000 0.240 116 N C 0.543 176.071 175.510 0.029 0.000 1.096 116 N CA -0.360 52.714 53.050 0.039 0.000 0.877 116 N CB 0.826 39.337 38.487 0.041 0.000 1.138 116 N HN 0.648 nan 8.380 nan 0.000 0.509 117 T N -1.632 112.928 114.554 0.010 0.000 3.163 117 T HA 0.067 4.417 4.350 -0.000 0.000 0.260 117 T C 1.526 176.223 174.700 -0.005 0.000 1.156 117 T CA 0.512 62.610 62.100 -0.003 0.000 1.072 117 T CB -0.039 68.818 68.868 -0.019 0.000 0.937 117 T HN 0.315 nan 8.240 nan 0.000 0.528 118 G N 0.963 109.761 108.800 -0.003 0.000 2.880 118 G HA2 0.154 4.114 3.960 -0.000 0.000 0.209 118 G HA3 0.154 4.114 3.960 -0.000 0.000 0.209 118 G C 0.698 175.593 174.900 -0.008 0.000 1.157 118 G CA -0.668 44.426 45.100 -0.009 0.000 0.779 118 G HN 0.446 nan 8.290 nan 0.000 0.539 119 R N 0.563 121.064 120.500 0.001 0.000 2.402 119 R HA 0.448 4.788 4.340 -0.000 0.000 0.290 119 R C -1.465 174.836 176.300 0.003 0.000 1.321 119 R CA -0.221 55.880 56.100 0.002 0.000 1.283 119 R CB 1.953 32.263 30.300 0.015 0.000 1.111 119 R HN 0.027 nan 8.270 nan 0.000 0.578 120 V N 1.148 121.055 119.914 -0.012 0.000 2.540 120 V HA 0.700 4.820 4.120 -0.000 0.000 0.302 120 V C 0.436 176.507 176.094 -0.038 0.000 1.035 120 V CA -0.892 61.388 62.300 -0.033 0.000 0.873 120 V CB 2.023 33.833 31.823 -0.021 0.000 0.992 120 V HN 0.780 nan 8.190 nan 0.000 0.428 121 G N 1.801 110.528 108.800 -0.122 0.000 2.498 121 G HA2 0.792 4.752 3.960 -0.000 0.000 0.312 121 G HA3 0.792 4.752 3.960 -0.000 0.000 0.312 121 G C -0.527 174.307 174.900 -0.111 0.000 1.230 121 G CA -0.378 44.660 45.100 -0.104 0.000 0.968 121 G HN 0.828 nan 8.290 nan 0.000 0.481 122 T N -2.351 112.237 114.554 0.057 0.000 2.907 122 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 122 T C -0.384 174.426 174.700 0.183 0.000 1.043 122 T CA -0.721 61.413 62.100 0.058 0.000 1.003 122 T CB 2.021 70.911 68.868 0.036 0.000 1.084 122 T HN 1.034 nan 8.240 nan 0.000 0.483 123 S N -0.062 115.725 115.700 0.145 0.000 2.643 123 S HA 0.929 5.399 4.470 -0.000 0.000 0.270 123 S C -0.878 173.606 174.600 -0.194 0.000 1.166 123 S CA 0.027 58.340 58.200 0.190 0.000 0.815 123 S CB 1.278 64.834 63.200 0.593 0.000 1.139 123 S HN 1.896 nan 8.310 nan 0.000 0.472 124 G N 0.699 109.199 108.800 -0.500 0.000 2.355 124 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 124 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 124 G C -2.148 172.296 174.900 -0.760 0.000 1.507 124 G CA -0.711 43.615 45.100 -1.289 0.000 0.823 124 G HN 0.853 nan 8.290 nan 0.000 0.569 125 H N 0.475 119.021 119.070 -0.873 0.000 2.466 125 H HA 0.582 5.137 4.556 -0.000 0.000 0.338 125 H C 0.907 176.101 175.328 -0.223 0.000 1.091 125 H CA 0.568 56.394 56.048 -0.370 0.000 1.207 125 H CB 1.734 31.373 29.762 -0.205 0.000 1.466 125 H HN 1.497 nan 8.280 nan 0.000 0.493 126 S N 2.641 118.098 115.700 -0.405 0.000 4.114 126 S HA -0.410 4.059 4.470 -0.000 0.000 0.618 126 S C 1.752 176.286 174.600 -0.109 0.000 1.937 126 S CA 1.974 60.021 58.200 -0.256 0.000 4.228 126 S CB -1.479 61.463 63.200 -0.430 0.000 0.216 126 S HN 0.936 nan 8.310 nan 0.000 0.528 127 Q N 1.240 120.993 119.800 -0.078 0.000 2.152 127 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 127 Q C 2.234 178.186 176.000 -0.079 0.000 0.985 127 Q CA 2.305 58.096 55.803 -0.019 0.000 0.863 127 Q CB -1.200 27.524 28.738 -0.023 0.000 0.904 127 Q HN 0.871 nan 8.270 nan 0.000 0.422 128 G N -0.588 108.110 108.800 -0.170 0.000 2.448 128 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 128 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 128 G C 1.239 175.949 174.900 -0.316 0.000 1.135 128 G CA 0.555 45.484 45.100 -0.285 0.000 0.784 128 G HN 0.513 nan 8.290 nan 0.000 0.543 129 G N 0.609 109.247 108.800 -0.270 0.000 2.421 129 G HA2 0.144 4.104 3.960 -0.000 0.000 0.217 129 G HA3 0.144 4.104 3.960 -0.000 0.000 0.217 129 G C 1.656 176.467 174.900 -0.148 0.000 1.143 129 G CA 1.180 46.145 45.100 -0.224 0.000 0.784 129 G HN 0.490 nan 8.290 nan 0.000 0.541 130 G N 0.910 109.641 108.800 -0.115 0.000 2.394 130 G HA2 0.096 4.055 3.960 -0.000 0.000 0.215 130 G HA3 0.096 4.055 3.960 -0.000 0.000 0.215 130 G C 1.783 176.725 174.900 0.070 0.000 1.165 130 G CA 1.219 46.290 45.100 -0.048 0.000 0.784 130 G HN 0.499 nan 8.290 nan 0.000 0.535 131 G N 0.981 109.778 108.800 -0.005 0.000 2.469 131 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.220 131 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.220 131 G C 2.216 177.089 174.900 -0.045 0.000 1.136 131 G CA 2.043 47.125 45.100 -0.030 0.000 0.759 131 G HN 0.722 nan 8.290 nan 0.000 0.562 132 S N 0.367 116.022 115.700 -0.076 0.000 2.406 132 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 132 S C 2.348 176.943 174.600 -0.009 0.000 1.020 132 S CA 0.947 59.116 58.200 -0.052 0.000 0.965 132 S CB -0.315 62.842 63.200 -0.071 0.000 0.798 132 S HN 0.372 nan 8.310 nan 0.000 0.488 133 I N 1.323 121.897 120.570 0.007 0.000 2.179 133 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 133 I C 2.809 178.938 176.117 0.021 0.000 1.088 133 I CA 1.289 62.612 61.300 0.038 0.000 1.357 133 I CB -0.447 37.619 38.000 0.110 0.000 1.051 133 I HN 0.283 nan 8.210 nan 0.000 0.409 134 M N 0.625 120.232 119.600 0.012 0.000 2.080 134 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 134 M C 2.582 178.864 176.300 -0.030 0.000 1.068 134 M CA 2.110 57.383 55.300 -0.045 0.000 1.109 134 M CB -1.300 31.267 32.600 -0.056 0.000 1.342 134 M HN 0.341 nan 8.290 nan 0.000 0.405 135 A N -0.012 122.799 122.820 -0.016 0.000 2.014 135 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 135 A C 2.277 179.860 177.584 -0.001 0.000 1.163 135 A CA 1.504 53.535 52.037 -0.010 0.000 0.652 135 A CB -1.226 17.768 19.000 -0.009 0.000 0.808 135 A HN 0.555 nan 8.150 nan 0.000 0.449 136 G N -0.929 107.875 108.800 0.007 0.000 2.708 136 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.210 136 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.210 136 G C 1.321 176.227 174.900 0.011 0.000 1.141 136 G CA 0.621 45.733 45.100 0.021 0.000 0.788 136 G HN 0.667 nan 8.290 nan 0.000 0.531 137 Q N -0.287 119.511 119.800 -0.004 0.000 2.331 137 Q HA 0.029 4.369 4.340 -0.000 0.000 0.203 137 Q C 0.565 176.560 176.000 -0.008 0.000 0.944 137 Q CA -0.106 55.690 55.803 -0.011 0.000 0.892 137 Q CB 0.306 29.028 28.738 -0.026 0.000 0.983 137 Q HN 0.389 nan 8.270 nan 0.000 0.482 138 D N 0.897 121.293 120.400 -0.005 0.000 2.425 138 D HA -0.054 4.586 4.640 -0.000 0.000 0.247 138 D C 0.928 177.227 176.300 -0.001 0.000 1.147 138 D CA 0.342 54.339 54.000 -0.004 0.000 0.879 138 D CB 1.355 42.153 40.800 -0.003 0.000 1.179 138 D HN 0.188 nan 8.370 nan 0.000 0.456 139 T N 1.779 116.331 114.554 -0.003 0.000 3.025 139 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 139 T C 1.619 176.318 174.700 -0.002 0.000 1.126 139 T CA 0.679 62.778 62.100 -0.002 0.000 1.105 139 T CB 0.016 68.881 68.868 -0.004 0.000 0.884 139 T HN 0.402 nan 8.240 nan 0.000 0.522 140 R N 0.401 120.899 120.500 -0.002 0.000 2.236 140 R HA 0.199 4.539 4.340 -0.000 0.000 0.208 140 R C 0.092 176.391 176.300 -0.001 0.000 1.036 140 R CA 0.096 56.194 56.100 -0.004 0.000 1.001 140 R CB 0.031 30.328 30.300 -0.005 0.000 0.896 140 R HN 0.312 nan 8.270 nan 0.000 0.464 141 V N 1.579 121.497 119.914 0.006 0.000 2.432 141 V HA 0.090 4.210 4.120 -0.000 0.000 0.271 141 V C 0.898 177.006 176.094 0.024 0.000 1.046 141 V CA -0.111 62.199 62.300 0.015 0.000 0.945 141 V CB 1.475 33.311 31.823 0.022 0.000 0.992 141 V HN 0.065 nan 8.190 nan 0.000 0.471 142 R N 3.071 123.587 120.500 0.026 0.000 2.223 142 R HA 0.191 4.531 4.340 -0.000 0.000 0.198 142 R C 0.589 176.925 176.300 0.058 0.000 0.984 142 R CA 0.806 56.920 56.100 0.024 0.000 1.018 142 R CB 0.236 30.534 30.300 -0.004 0.000 0.945 142 R HN 0.763 nan 8.270 nan 0.000 0.479 143 T N -1.131 113.492 114.554 0.116 0.000 2.886 143 T HA 0.413 4.763 4.350 -0.000 0.000 0.330 143 T C -1.623 173.259 174.700 0.305 0.000 1.488 143 T CA -0.308 61.928 62.100 0.227 0.000 1.054 143 T CB 1.111 70.099 68.868 0.201 0.000 1.348 143 T HN 0.200 nan 8.240 nan 0.000 0.489 144 T N 0.257 115.006 114.554 0.325 0.000 2.907 144 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 144 T C -0.455 174.336 174.700 0.153 0.000 1.043 144 T CA -0.567 61.675 62.100 0.236 0.000 1.003 144 T CB 1.893 70.827 68.868 0.111 0.000 1.084 144 T HN 1.079 nan 8.240 nan 0.000 0.483 145 A N 2.611 125.466 122.820 0.059 0.000 3.370 145 A HA 0.630 4.950 4.320 -0.000 0.000 0.295 145 A C -3.059 174.434 177.584 -0.151 0.000 1.030 145 A CA -1.417 50.489 52.037 -0.219 0.000 0.883 145 A CB 0.250 18.979 19.000 -0.452 0.000 1.191 145 A HN 0.629 nan 8.150 nan 0.000 0.507 146 P HA 0.247 nan 4.420 nan 0.000 0.271 146 P C -0.401 176.763 177.300 -0.226 0.000 1.226 146 P CA 0.524 63.523 63.100 -0.167 0.000 0.765 146 P CB 0.519 32.124 31.700 -0.159 0.000 0.835 147 I N 3.996 124.449 120.570 -0.194 0.000 2.307 147 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 147 I C 0.619 176.638 176.117 -0.164 0.000 1.021 147 I CA -0.482 60.657 61.300 -0.269 0.000 1.224 147 I CB 0.236 38.112 38.000 -0.207 0.000 1.376 147 I HN 0.425 nan 8.210 nan 0.000 0.470 148 Q N 4.379 124.076 119.800 -0.172 0.000 2.443 148 Q HA -0.152 4.188 4.340 -0.000 0.000 0.337 148 Q C -2.279 173.711 176.000 -0.017 0.000 1.401 148 Q CA -0.246 55.545 55.803 -0.021 0.000 0.943 148 Q CB -1.339 27.454 28.738 0.093 0.000 1.177 148 Q HN 0.460 nan 8.270 nan 0.000 0.394 149 P HA -0.038 nan 4.420 nan 0.000 0.272 149 P C -1.056 176.201 177.300 -0.073 0.000 1.223 149 P CA 0.079 63.110 63.100 -0.115 0.000 0.784 149 P CB 0.460 32.048 31.700 -0.187 0.000 0.923 150 Y N 1.851 122.037 120.300 -0.190 0.000 2.342 150 Y HA 0.319 4.869 4.550 -0.000 0.000 0.338 150 Y C 0.946 176.691 175.900 -0.257 0.000 0.965 150 Y CA 0.016 58.009 58.100 -0.178 0.000 1.159 150 Y CB 1.064 39.442 38.460 -0.137 0.000 1.157 150 Y HN 0.395 nan 8.280 nan 0.000 0.486 151 T N 2.189 116.326 114.554 -0.696 0.000 3.091 151 T HA 0.145 4.495 4.350 -0.000 0.000 0.277 151 T C 1.017 175.369 174.700 -0.580 0.000 0.996 151 T CA -0.067 61.569 62.100 -0.774 0.000 0.897 151 T CB -0.177 68.158 68.868 -0.887 0.000 1.109 151 T HN 0.690 nan 8.240 nan 0.000 0.534 152 L N 0.915 121.628 121.223 -0.850 0.000 2.478 152 L HA 0.444 4.784 4.340 -0.000 0.000 0.223 152 L C 1.541 178.263 176.870 -0.247 0.000 1.140 152 L CA 0.681 55.214 54.840 -0.512 0.000 0.842 152 L CB -0.279 41.480 42.059 -0.500 0.000 0.953 152 L HN 0.670 nan 8.230 nan 0.000 0.452 153 G N -1.876 106.859 108.800 -0.107 0.000 2.435 153 G HA2 0.269 4.229 3.960 -0.000 0.000 0.228 153 G HA3 0.269 4.229 3.960 -0.000 0.000 0.228 153 G C -0.500 174.530 174.900 0.216 0.000 1.198 153 G CA -0.723 44.444 45.100 0.111 0.000 0.948 153 G HN -0.144 nan 8.290 nan 0.000 0.487 154 L N 0.272 121.612 121.223 0.194 0.000 3.597 154 L HA -0.137 4.203 4.340 -0.000 0.000 0.440 154 L C 1.658 178.594 176.870 0.109 0.000 1.277 154 L CA 0.880 55.806 54.840 0.143 0.000 0.852 154 L CB -1.530 40.621 42.059 0.153 0.000 1.708 154 L HN 2.621 nan 8.230 nan 0.000 0.885 155 G N -1.671 107.179 108.800 0.083 0.000 2.176 155 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 155 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 155 G C 0.171 175.096 174.900 0.042 0.000 0.979 155 G CA 0.433 45.563 45.100 0.050 0.000 0.641 155 G HN 0.712 nan 8.290 nan 0.000 0.530 156 H N 1.309 120.371 119.070 -0.014 0.000 2.848 156 H HA 0.492 5.048 4.556 -0.000 0.000 0.341 156 H C -0.410 174.889 175.328 -0.048 0.000 1.060 156 H CA 0.780 56.803 56.048 -0.042 0.000 1.444 156 H CB 1.007 30.726 29.762 -0.072 0.000 1.446 156 H HN 0.138 nan 8.280 nan 0.000 0.583 157 D N 2.357 122.413 120.400 -0.573 0.000 2.453 157 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 157 D C 0.721 176.762 176.300 -0.431 0.000 1.088 157 D CA -0.249 53.544 54.000 -0.346 0.000 0.854 157 D CB 0.793 41.456 40.800 -0.228 0.000 1.076 157 D HN 0.590 nan 8.370 nan 0.000 0.533 158 S N 2.618 118.219 115.700 -0.165 0.000 2.469 158 S HA -0.152 4.318 4.470 -0.000 0.000 0.238 158 S C 1.925 176.478 174.600 -0.077 0.000 0.998 158 S CA 0.784 58.958 58.200 -0.042 0.000 0.957 158 S CB -0.165 63.048 63.200 0.022 0.000 0.764 158 S HN 0.431 nan 8.310 nan 0.000 0.514 159 A N 2.227 124.985 122.820 -0.104 0.000 2.019 159 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 159 A C 2.479 180.011 177.584 -0.087 0.000 1.164 159 A CA 1.703 53.690 52.037 -0.083 0.000 0.644 159 A CB -1.213 17.741 19.000 -0.078 0.000 0.805 159 A HN 0.891 nan 8.150 nan 0.000 0.449 160 S N -0.314 115.308 115.700 -0.131 0.000 2.442 160 S HA -0.225 4.245 4.470 -0.000 0.000 0.236 160 S C 1.716 176.280 174.600 -0.060 0.000 1.007 160 S CA 1.302 59.435 58.200 -0.111 0.000 0.965 160 S CB -0.513 62.581 63.200 -0.177 0.000 0.773 160 S HN 0.708 nan 8.310 nan 0.000 0.504 161 Q N 0.484 120.260 119.800 -0.040 0.000 2.291 161 Q HA 0.124 4.464 4.340 -0.000 0.000 0.205 161 Q C 1.994 177.971 176.000 -0.038 0.000 0.970 161 Q CA 0.803 56.593 55.803 -0.022 0.000 0.876 161 Q CB -0.099 28.629 28.738 -0.015 0.000 0.935 161 Q HN 0.538 nan 8.270 nan 0.000 0.455 162 R N 0.315 120.790 120.500 -0.042 0.000 2.334 162 R HA 0.152 4.492 4.340 -0.000 0.000 0.216 162 R C 0.385 176.666 176.300 -0.032 0.000 0.905 162 R CA 0.129 56.205 56.100 -0.040 0.000 1.064 162 R CB 0.587 30.861 30.300 -0.042 0.000 1.046 162 R HN 0.103 nan 8.270 nan 0.000 0.508 163 R N 0.548 121.030 120.500 -0.030 0.000 2.727 163 R HA 0.194 4.534 4.340 -0.000 0.000 0.410 163 R C -0.349 175.943 176.300 -0.015 0.000 1.101 163 R CA -0.315 55.770 56.100 -0.024 0.000 1.045 163 R CB 0.769 31.050 30.300 -0.031 0.000 1.380 163 R HN -0.065 nan 8.270 nan 0.000 0.587 164 Q N 0.948 120.745 119.800 -0.006 0.000 2.354 164 Q HA 0.108 4.448 4.340 -0.000 0.000 0.244 164 Q C 0.855 176.865 176.000 0.016 0.000 0.969 164 Q CA 0.214 56.023 55.803 0.010 0.000 0.885 164 Q CB 1.260 30.010 28.738 0.020 0.000 1.241 164 Q HN 0.147 nan 8.270 nan 0.000 0.461 165 Q N -0.198 119.617 119.800 0.024 0.000 2.373 165 Q HA 0.239 4.579 4.340 -0.000 0.000 0.210 165 Q C 0.550 176.572 176.000 0.035 0.000 0.913 165 Q CA 0.608 56.425 55.803 0.023 0.000 0.911 165 Q CB 0.891 29.640 28.738 0.017 0.000 1.040 165 Q HN 0.723 nan 8.270 nan 0.000 0.521 166 G N 1.021 109.855 108.800 0.057 0.000 2.866 166 G HA2 0.523 4.482 3.960 -0.000 0.000 0.289 166 G HA3 0.523 4.482 3.960 -0.000 0.000 0.289 166 G C -2.886 172.090 174.900 0.127 0.000 1.396 166 G CA -1.212 43.933 45.100 0.076 0.000 0.848 166 G HN -0.208 nan 8.290 nan 0.000 0.515 167 P HA 0.203 nan 4.420 nan 0.000 0.269 167 P C -0.572 176.981 177.300 0.421 0.000 1.209 167 P CA 0.046 63.319 63.100 0.289 0.000 0.776 167 P CB 1.064 32.965 31.700 0.335 0.000 0.876 168 M N 3.754 123.550 119.600 0.328 0.000 2.294 168 M HA 0.390 4.870 4.480 -0.000 0.000 0.335 168 M C -1.400 174.858 176.300 -0.071 0.000 1.079 168 M CA -1.032 54.370 55.300 0.171 0.000 0.982 168 M CB 0.998 33.651 32.600 0.088 0.000 1.651 168 M HN 0.116 nan 8.290 nan 0.000 0.437 169 F N 7.227 126.704 119.950 -0.788 0.000 2.303 169 F HA 0.406 4.932 4.527 -0.000 0.000 0.368 169 F C -1.640 173.905 175.800 -0.425 0.000 1.105 169 F CA -1.287 56.051 58.000 -1.103 0.000 1.153 169 F CB 0.229 37.913 39.000 -2.193 0.000 1.362 169 F HN 0.478 nan 8.300 nan 0.000 0.511 170 L N 7.171 128.405 121.223 0.018 0.000 2.290 170 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 170 L C -0.680 176.199 176.870 0.015 0.000 1.078 170 L CA -0.164 54.627 54.840 -0.082 0.000 0.815 170 L CB 0.977 42.997 42.059 -0.064 0.000 1.162 170 L HN 0.601 nan 8.230 nan 0.000 0.435 171 M N 4.094 123.599 119.600 -0.159 0.000 2.383 171 M HA 0.372 4.852 4.480 -0.000 0.000 0.325 171 M C -0.373 175.987 176.300 0.100 0.000 1.092 171 M CA -0.350 54.952 55.300 0.003 0.000 0.961 171 M CB 2.180 34.559 32.600 -0.369 0.000 1.672 171 M HN 0.616 nan 8.290 nan 0.000 0.438 172 S N 1.231 117.130 115.700 0.332 0.000 2.661 172 S HA 0.953 5.423 4.470 -0.000 0.000 0.285 172 S C -0.563 174.197 174.600 0.266 0.000 1.138 172 S CA -0.926 57.434 58.200 0.268 0.000 0.855 172 S CB 1.991 65.451 63.200 0.433 0.000 1.136 172 S HN 0.838 nan 8.310 nan 0.000 0.484 173 G N -0.794 108.121 108.800 0.192 0.000 2.544 173 G HA2 0.547 4.507 3.960 -0.000 0.000 0.313 173 G HA3 0.547 4.507 3.960 -0.000 0.000 0.313 173 G C 0.736 175.656 174.900 0.033 0.000 1.316 173 G CA -0.399 44.777 45.100 0.127 0.000 0.944 173 G HN 1.068 nan 8.290 nan 0.000 0.489 174 G N 1.330 110.092 108.800 -0.064 0.000 2.450 174 G HA2 0.060 4.020 3.960 -0.000 0.000 0.220 174 G HA3 0.060 4.020 3.960 -0.000 0.000 0.220 174 G C 1.291 176.173 174.900 -0.030 0.000 1.130 174 G CA 1.194 46.240 45.100 -0.089 0.000 0.760 174 G HN 1.045 nan 8.290 nan 0.000 0.557 175 G N -0.424 108.367 108.800 -0.016 0.000 3.523 175 G HA2 0.260 4.220 3.960 -0.000 0.000 0.270 175 G HA3 0.260 4.220 3.960 -0.000 0.000 0.270 175 G C -0.430 174.431 174.900 -0.066 0.000 1.134 175 G CA -0.141 44.958 45.100 -0.001 0.000 0.825 175 G HN 0.253 nan 8.290 nan 0.000 0.534 176 D N 1.158 121.508 120.400 -0.083 0.000 2.339 176 D HA 0.193 4.833 4.640 -0.000 0.000 0.241 176 D C 1.388 177.408 176.300 -0.467 0.000 1.183 176 D CA -0.155 53.733 54.000 -0.188 0.000 0.859 176 D CB 1.222 41.996 40.800 -0.043 0.000 1.067 176 D HN 0.090 nan 8.370 nan 0.000 0.484 177 T N 0.932 115.120 114.554 -0.609 0.000 3.134 177 T HA 0.123 4.473 4.350 -0.000 0.000 0.260 177 T C 1.500 175.477 174.700 -1.205 0.000 1.027 177 T CA -0.291 61.120 62.100 -1.147 0.000 0.913 177 T CB -0.357 68.257 68.868 -0.424 0.000 1.046 177 T HN 0.474 nan 8.240 nan 0.000 0.553 178 I N -0.497 119.542 120.570 -0.886 0.000 3.565 178 I HA 0.659 4.829 4.170 -0.000 0.000 0.287 178 I C 1.148 176.953 176.117 -0.520 0.000 1.193 178 I CA -0.233 60.655 61.300 -0.686 0.000 1.402 178 I CB 0.414 38.056 38.000 -0.597 0.000 1.284 178 I HN 0.105 nan 8.210 nan 0.000 0.454 179 A N 0.954 123.451 122.820 -0.537 0.000 3.232 179 A HA 0.467 4.787 4.320 -0.000 0.000 0.312 179 A C -0.638 176.917 177.584 -0.049 0.000 1.185 179 A CA -0.589 51.384 52.037 -0.107 0.000 1.011 179 A CB -1.438 17.563 19.000 0.002 0.000 1.096 179 A HN 0.326 nan 8.150 nan 0.000 0.543 180 F N 0.813 120.755 119.950 -0.014 0.000 2.548 180 F HA 0.017 4.544 4.527 -0.000 0.000 0.403 180 F C -1.119 174.704 175.800 0.038 0.000 1.004 180 F CA -0.491 57.522 58.000 0.022 0.000 1.177 180 F CB 0.319 39.341 39.000 0.037 0.000 0.974 180 F HN 0.395 nan 8.300 nan 0.000 0.541 181 P HA -0.251 nan 4.420 nan 0.000 0.215 181 P C 1.611 179.043 177.300 0.220 0.000 1.153 181 P CA 1.534 64.774 63.100 0.234 0.000 0.853 181 P CB -0.134 31.755 31.700 0.315 0.000 0.788 182 Y N 0.040 120.442 120.300 0.170 0.000 2.274 182 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 182 Y C 1.931 177.853 175.900 0.037 0.000 1.145 182 Y CA 1.334 59.500 58.100 0.109 0.000 1.203 182 Y CB -0.512 37.992 38.460 0.073 0.000 0.984 182 Y HN -0.178 nan 8.280 nan 0.000 0.533 183 L N -0.631 120.571 121.223 -0.036 0.000 2.354 183 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 183 L C 1.641 178.395 176.870 -0.194 0.000 1.091 183 L CA 0.535 55.289 54.840 -0.143 0.000 0.828 183 L CB -0.251 41.793 42.059 -0.026 0.000 0.973 183 L HN 0.234 nan 8.230 nan 0.000 0.461 184 N N -0.427 118.184 118.700 -0.148 0.000 2.463 184 N HA 0.115 4.855 4.740 -0.000 0.000 0.183 184 N C 1.607 176.958 175.510 -0.266 0.000 1.064 184 N CA 0.977 53.886 53.050 -0.234 0.000 0.879 184 N CB 0.818 39.189 38.487 -0.194 0.000 1.148 184 N HN 0.185 nan 8.380 nan 0.000 0.451 185 A N 0.840 123.513 122.820 -0.245 0.000 1.963 185 A HA 0.035 4.355 4.320 -0.000 0.000 0.207 185 A C 2.055 179.256 177.584 -0.638 0.000 1.243 185 A CA 0.366 52.163 52.037 -0.400 0.000 0.728 185 A CB -0.277 18.561 19.000 -0.270 0.000 0.895 185 A HN 0.116 nan 8.150 nan 0.000 0.467 186 Q N 0.373 119.873 119.800 -0.500 0.000 2.096 186 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 186 Q C -0.905 174.907 176.000 -0.312 0.000 0.982 186 Q CA 2.404 57.941 55.803 -0.443 0.000 0.850 186 Q CB -0.735 27.913 28.738 -0.149 0.000 0.901 186 Q HN 0.466 nan 8.270 nan 0.000 0.422 187 P HA -0.133 nan 4.420 nan 0.000 0.217 187 P C 1.220 178.404 177.300 -0.194 0.000 1.150 187 P CA 1.080 64.043 63.100 -0.227 0.000 0.832 187 P CB -0.045 31.518 31.700 -0.228 0.000 0.787 188 V N -0.823 118.949 119.914 -0.235 0.000 2.261 188 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 188 V C 2.458 178.443 176.094 -0.182 0.000 1.047 188 V CA 1.926 64.107 62.300 -0.198 0.000 1.015 188 V CB -1.561 30.122 31.823 -0.233 0.000 0.642 188 V HN 0.016 nan 8.190 nan 0.000 0.446 189 Y N 1.330 121.406 120.300 -0.373 0.000 2.165 189 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 189 Y C 2.798 178.623 175.900 -0.125 0.000 1.155 189 Y CA 2.310 60.249 58.100 -0.268 0.000 1.164 189 Y CB -0.341 37.859 38.460 -0.433 0.000 0.978 189 Y HN 0.077 nan 8.280 nan 0.000 0.513 190 R N 0.224 120.601 120.500 -0.205 0.000 2.081 190 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 190 R C 2.178 178.353 176.300 -0.208 0.000 1.131 190 R CA 1.897 57.882 56.100 -0.192 0.000 0.960 190 R CB -0.166 30.093 30.300 -0.067 0.000 0.856 190 R HN 0.343 nan 8.270 nan 0.000 0.436 191 R N -0.085 120.314 120.500 -0.169 0.000 2.254 191 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 191 R C 0.406 176.632 176.300 -0.124 0.000 0.957 191 R CA 0.240 56.264 56.100 -0.127 0.000 1.024 191 R CB 0.301 30.544 30.300 -0.096 0.000 0.952 191 R HN 0.122 nan 8.270 nan 0.000 0.484 192 A N 3.109 125.838 122.820 -0.150 0.000 2.580 192 A HA -0.081 4.239 4.320 -0.000 0.000 0.244 192 A C 0.864 178.399 177.584 -0.083 0.000 1.045 192 A CA 0.167 52.141 52.037 -0.104 0.000 0.761 192 A CB 0.021 18.957 19.000 -0.106 0.000 0.962 192 A HN 0.493 nan 8.150 nan 0.000 0.512 193 N N 1.653 120.326 118.700 -0.046 0.000 2.336 193 N HA 0.028 4.768 4.740 -0.000 0.000 0.189 193 N C 0.077 175.582 175.510 -0.007 0.000 1.113 193 N CA 0.844 53.876 53.050 -0.030 0.000 0.858 193 N CB -0.353 38.121 38.487 -0.023 0.000 0.970 193 N HN 0.579 nan 8.380 nan 0.000 0.471 194 V N -3.326 116.592 119.914 0.006 0.000 3.113 194 V HA 0.674 4.794 4.120 -0.000 0.000 0.316 194 V C -2.859 173.271 176.094 0.059 0.000 1.125 194 V CA -2.663 59.662 62.300 0.042 0.000 1.026 194 V CB 1.047 32.907 31.823 0.061 0.000 1.080 194 V HN -0.248 nan 8.190 nan 0.000 0.444 195 P HA 0.317 nan 4.420 nan 0.000 0.265 195 P C -0.849 176.554 177.300 0.173 0.000 1.193 195 P CA 0.228 63.407 63.100 0.133 0.000 0.765 195 P CB 0.574 32.381 31.700 0.179 0.000 0.823 196 V N 2.746 122.768 119.914 0.180 0.000 2.709 196 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 196 V C -0.812 175.474 176.094 0.321 0.000 1.062 196 V CA -0.670 61.771 62.300 0.235 0.000 0.901 196 V CB 1.941 33.905 31.823 0.234 0.000 1.003 196 V HN 0.325 nan 8.190 nan 0.000 0.425 197 F N 4.606 124.641 119.950 0.142 0.000 2.403 197 F HA 0.681 5.208 4.527 -0.000 0.000 0.355 197 F C -1.093 174.886 175.800 0.299 0.000 1.119 197 F CA -1.184 56.888 58.000 0.119 0.000 1.007 197 F CB 1.370 40.308 39.000 -0.103 0.000 1.194 197 F HN 0.722 nan 8.300 nan 0.000 0.443 198 W N 7.530 128.844 121.300 0.024 0.000 2.278 198 W HA 0.681 5.341 4.660 0.000 0.000 0.317 198 W C -0.714 175.878 176.519 0.120 0.000 1.030 198 W CA -1.796 55.594 57.345 0.074 0.000 1.334 198 W CB 1.353 30.698 29.460 -0.192 0.000 1.215 198 W HN 0.762 nan 8.180 nan 0.000 0.405 199 G N 4.335 113.579 108.800 0.740 0.000 2.422 199 G HA2 0.396 4.356 3.960 -0.000 0.000 0.317 199 G HA3 0.396 4.356 3.960 -0.000 0.000 0.317 199 G C -1.388 173.893 174.900 0.635 0.000 1.210 199 G CA -0.632 44.883 45.100 0.691 0.000 0.930 199 G HN 0.455 nan 8.290 nan 0.000 0.468 200 E N 1.450 121.784 120.200 0.222 0.000 2.133 200 E HA 0.412 4.762 4.350 -0.000 0.000 0.274 200 E C -0.118 176.400 176.600 -0.137 0.000 0.930 200 E CA -0.963 55.467 56.400 0.050 0.000 0.770 200 E CB 1.078 30.645 29.700 -0.222 0.000 1.104 200 E HN 0.327 nan 8.360 nan 0.000 0.403 201 R N 3.796 124.020 120.500 -0.460 0.000 2.216 201 R HA 0.208 4.548 4.340 -0.000 0.000 0.332 201 R C -0.637 175.300 176.300 -0.604 0.000 1.056 201 R CA -0.239 55.198 56.100 -1.104 0.000 0.901 201 R CB 0.220 29.631 30.300 -1.482 0.000 1.039 201 R HN 0.500 nan 8.270 nan 0.000 0.456 202 R N 3.704 123.817 120.500 -0.645 0.000 2.694 202 R HA 0.079 4.419 4.340 -0.000 0.000 0.268 202 R C 0.042 175.920 176.300 -0.705 0.000 1.061 202 R CA 0.277 55.934 56.100 -0.738 0.000 1.133 202 R CB 0.132 29.814 30.300 -1.030 0.000 1.020 202 R HN 0.728 nan 8.270 nan 0.000 0.475 203 Y N -2.004 118.224 120.300 -0.120 0.000 3.299 203 Y HA -0.341 4.209 4.550 -0.000 0.000 0.448 203 Y C 0.848 176.704 175.900 -0.073 0.000 1.224 203 Y CA 0.674 58.724 58.100 -0.084 0.000 2.431 203 Y CB -2.345 36.066 38.460 -0.083 0.000 0.866 203 Y HN 0.497 nan 8.280 nan 0.000 0.499 204 V N 1.389 121.317 119.914 0.022 0.000 2.872 204 V HA 0.491 4.611 4.120 -0.000 0.000 0.307 204 V C 0.821 176.932 176.094 0.028 0.000 1.072 204 V CA -0.710 61.601 62.300 0.019 0.000 1.148 204 V CB 1.443 33.227 31.823 -0.066 0.000 0.954 204 V HN 0.645 nan 8.190 nan 0.000 0.490 205 S N 1.998 117.713 115.700 0.025 0.000 2.719 205 S HA 0.329 4.799 4.470 -0.000 0.000 0.285 205 S C 0.860 175.405 174.600 -0.092 0.000 1.137 205 S CA 0.164 58.309 58.200 -0.092 0.000 1.012 205 S CB 0.645 63.718 63.200 -0.211 0.000 1.134 205 S HN 0.947 nan 8.310 nan 0.000 0.544 206 H N 0.127 118.952 119.070 -0.409 0.000 2.543 206 H HA 0.108 4.664 4.556 -0.000 0.000 0.286 206 H C 0.676 175.913 175.328 -0.151 0.000 1.037 206 H CA 1.229 57.123 56.048 -0.257 0.000 1.250 206 H CB -0.480 29.053 29.762 -0.381 0.000 1.373 206 H HN 0.633 nan 8.280 nan 0.000 0.580 207 F N -1.267 118.766 119.950 0.138 0.000 2.765 207 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 207 F C 2.104 177.909 175.800 0.008 0.000 1.111 207 F CA 0.149 58.181 58.000 0.052 0.000 1.359 207 F CB -0.076 38.946 39.000 0.037 0.000 1.097 207 F HN 0.080 nan 8.300 nan 0.000 0.577 208 E N 2.335 122.638 120.200 0.171 0.000 2.118 208 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 208 E C -0.677 175.999 176.600 0.127 0.000 0.992 208 E CA 1.664 58.155 56.400 0.151 0.000 0.804 208 E CB -1.258 28.534 29.700 0.153 0.000 0.741 208 E HN 0.198 nan 8.360 nan 0.000 0.458 209 P HA -0.027 nan 4.420 nan 0.000 0.222 209 P C -0.280 177.023 177.300 0.005 0.000 1.153 209 P CA 0.343 63.445 63.100 0.004 0.000 0.798 209 P CB 0.126 31.641 31.700 -0.308 0.000 0.796 210 V N 0.273 120.155 119.914 -0.053 0.000 2.720 210 V HA 0.224 4.344 4.120 -0.000 0.000 0.307 210 V C 1.704 177.712 176.094 -0.144 0.000 1.071 210 V CA 1.592 63.796 62.300 -0.160 0.000 1.199 210 V CB -0.658 31.097 31.823 -0.114 0.000 0.900 210 V HN 0.590 nan 8.190 nan 0.000 0.494 211 G N 4.689 113.348 108.800 -0.235 0.000 2.609 211 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.288 211 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.288 211 G C 1.108 175.922 174.900 -0.143 0.000 1.211 211 G CA 0.941 45.942 45.100 -0.164 0.000 0.963 211 G HN 1.646 nan 8.290 nan 0.000 0.541 212 S N 1.352 116.985 115.700 -0.113 0.000 2.562 212 S HA 0.395 4.865 4.470 -0.000 0.000 0.221 212 S C 2.360 176.868 174.600 -0.153 0.000 0.975 212 S CA 1.505 59.629 58.200 -0.128 0.000 0.918 212 S CB 0.253 63.401 63.200 -0.086 0.000 0.772 212 S HN 2.838 nan 8.310 nan 0.000 0.531 213 G N 0.560 109.299 108.800 -0.101 0.000 2.176 213 G HA2 0.027 3.987 3.960 -0.000 0.000 0.253 213 G HA3 0.027 3.987 3.960 -0.000 0.000 0.253 213 G C 1.246 176.177 174.900 0.052 0.000 0.979 213 G CA 0.374 45.452 45.100 -0.038 0.000 0.641 213 G HN 1.645 nan 8.290 nan 0.000 0.530 214 G N 0.389 109.188 108.800 -0.002 0.000 2.652 214 G HA2 0.056 4.015 3.960 -0.000 0.000 0.318 214 G HA3 0.056 4.015 3.960 -0.000 0.000 0.318 214 G C 1.631 176.519 174.900 -0.020 0.000 1.295 214 G CA 2.539 47.634 45.100 -0.008 0.000 0.999 214 G HN 1.959 nan 8.290 nan 0.000 0.548 215 A N -1.411 121.346 122.820 -0.105 0.000 2.178 215 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 215 A C 1.930 179.474 177.584 -0.066 0.000 1.157 215 A CA 2.254 54.210 52.037 -0.136 0.000 0.689 215 A CB -0.394 18.416 19.000 -0.317 0.000 0.787 215 A HN 0.757 nan 8.150 nan 0.000 0.465 216 Y N -1.579 118.834 120.300 0.189 0.000 2.478 216 Y HA 0.139 4.689 4.550 -0.000 0.000 0.261 216 Y C 2.260 178.283 175.900 0.206 0.000 1.127 216 Y CA 0.436 58.689 58.100 0.254 0.000 1.288 216 Y CB -0.026 38.543 38.460 0.182 0.000 1.084 216 Y HN 0.284 nan 8.280 nan 0.000 0.530 217 R N 0.737 121.355 120.500 0.197 0.000 2.082 217 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 217 R C 2.442 178.853 176.300 0.185 0.000 1.136 217 R CA 1.862 58.002 56.100 0.067 0.000 0.935 217 R CB -0.830 29.359 30.300 -0.185 0.000 0.842 217 R HN 0.432 nan 8.270 nan 0.000 0.430 218 G N 0.672 109.581 108.800 0.181 0.000 2.433 218 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 218 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 218 G C -1.016 174.083 174.900 0.331 0.000 1.186 218 G CA 0.645 45.916 45.100 0.285 0.000 0.779 218 G HN 0.368 nan 8.290 nan 0.000 0.543 219 P HA -0.110 nan 4.420 nan 0.000 0.215 219 P C 2.434 180.051 177.300 0.529 0.000 1.153 219 P CA 2.254 65.525 63.100 0.284 0.000 0.853 219 P CB -0.209 31.629 31.700 0.229 0.000 0.788 220 S N -1.819 114.206 115.700 0.542 0.000 2.382 220 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 220 S C 1.903 176.722 174.600 0.364 0.000 1.027 220 S CA 1.958 60.433 58.200 0.459 0.000 0.991 220 S CB -1.975 61.559 63.200 0.558 0.000 0.823 220 S HN 0.107 nan 8.310 nan 0.000 0.469 221 T N 2.710 117.560 114.554 0.492 0.000 2.737 221 T HA 0.141 4.491 4.350 -0.000 0.000 0.265 221 T C 2.272 177.048 174.700 0.127 0.000 1.038 221 T CA 1.302 63.639 62.100 0.395 0.000 1.144 221 T CB -0.858 68.298 68.868 0.480 0.000 0.866 221 T HN 0.621 nan 8.240 nan 0.000 0.434 222 A N 1.379 124.171 122.820 -0.047 0.000 1.940 222 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 222 A C 2.144 179.747 177.584 0.033 0.000 1.176 222 A CA 1.356 53.093 52.037 -0.499 0.000 0.631 222 A CB -1.079 17.645 19.000 -0.459 0.000 0.814 222 A HN 0.749 nan 8.150 nan 0.000 0.446 223 W N -0.148 121.119 121.300 -0.054 0.000 2.354 223 W HA -0.212 4.448 4.660 -0.000 0.000 0.315 223 W C 1.661 178.032 176.519 -0.247 0.000 1.206 223 W CA 1.865 58.980 57.345 -0.383 0.000 1.290 223 W CB -0.484 28.620 29.460 -0.593 0.000 1.152 223 W HN 0.368 nan 8.180 nan 0.000 0.489 224 F N 0.958 120.908 119.950 0.000 0.000 2.134 224 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 224 F C 2.680 178.496 175.800 0.027 0.000 1.097 224 F CA 1.787 59.655 58.000 -0.220 0.000 1.264 224 F CB -1.306 37.254 39.000 -0.733 0.000 1.001 224 F HN -0.150 nan 8.300 nan 0.000 0.479 225 R N -0.921 119.757 120.500 0.297 0.000 2.081 225 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 225 R C 2.281 178.639 176.300 0.097 0.000 1.131 225 R CA 1.868 58.117 56.100 0.247 0.000 0.960 225 R CB -0.929 29.489 30.300 0.197 0.000 0.856 225 R HN 0.303 nan 8.270 nan 0.000 0.436 226 F N 1.829 121.712 119.950 -0.111 0.000 2.060 226 F HA -0.220 4.307 4.527 -0.000 0.000 0.295 226 F C 2.507 178.161 175.800 -0.243 0.000 1.120 226 F CA 1.369 59.261 58.000 -0.180 0.000 1.205 226 F CB 0.023 38.890 39.000 -0.221 0.000 0.986 226 F HN -0.099 nan 8.300 nan 0.000 0.470 227 Q N 0.019 119.469 119.800 -0.583 0.000 2.046 227 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 227 Q C 2.138 177.940 176.000 -0.330 0.000 0.975 227 Q CA 1.333 56.775 55.803 -0.603 0.000 0.836 227 Q CB -0.642 27.766 28.738 -0.550 0.000 0.896 227 Q HN 0.385 nan 8.270 nan 0.000 0.428 228 L N -1.149 120.001 121.223 -0.121 0.000 2.354 228 L HA 0.152 4.492 4.340 -0.000 0.000 0.212 228 L C 1.767 178.631 176.870 -0.010 0.000 1.091 228 L CA 1.096 55.936 54.840 0.001 0.000 0.828 228 L CB -0.110 42.069 42.059 0.200 0.000 0.973 228 L HN 0.145 nan 8.230 nan 0.000 0.461 229 M N -1.435 118.150 119.600 -0.025 0.000 2.347 229 M HA 0.158 4.638 4.480 -0.000 0.000 0.302 229 M C -0.367 175.918 176.300 -0.025 0.000 1.051 229 M CA -0.067 55.227 55.300 -0.010 0.000 0.988 229 M CB 0.622 33.195 32.600 -0.045 0.000 1.475 229 M HN -0.020 nan 8.290 nan 0.000 0.530 230 D N 1.701 122.010 120.400 -0.151 0.000 2.737 230 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 230 D C -0.217 176.063 176.300 -0.034 0.000 1.155 230 D CA 1.081 54.963 54.000 -0.197 0.000 0.667 230 D CB -1.038 39.677 40.800 -0.142 0.000 1.060 230 D HN 0.399 nan 8.370 nan 0.000 0.427 231 D N 0.790 121.219 120.400 0.048 0.000 2.344 231 D HA 0.029 4.669 4.640 -0.000 0.000 0.253 231 D C 1.410 177.870 176.300 0.268 0.000 1.255 231 D CA -0.040 54.063 54.000 0.171 0.000 0.894 231 D CB 0.795 41.722 40.800 0.211 0.000 1.067 231 D HN -0.013 nan 8.370 nan 0.000 0.492 232 Q N 2.532 122.460 119.800 0.213 0.000 2.230 232 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 232 Q C 0.872 176.986 176.000 0.190 0.000 0.963 232 Q CA 0.785 56.717 55.803 0.214 0.000 0.866 232 Q CB 0.157 28.974 28.738 0.131 0.000 0.931 232 Q HN 0.599 nan 8.270 nan 0.000 0.452 233 D N 0.564 121.097 120.400 0.221 0.000 2.263 233 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 233 D C 1.383 177.891 176.300 0.346 0.000 0.971 233 D CA 1.153 55.310 54.000 0.260 0.000 0.867 233 D CB 0.126 41.109 40.800 0.305 0.000 0.929 233 D HN 0.251 nan 8.370 nan 0.000 0.492 234 A N 0.387 123.378 122.820 0.284 0.000 2.147 234 A HA 0.020 4.340 4.320 -0.000 0.000 0.211 234 A C 2.021 179.598 177.584 -0.012 0.000 1.160 234 A CA 0.368 52.433 52.037 0.046 0.000 0.781 234 A CB -0.038 18.803 19.000 -0.266 0.000 0.842 234 A HN -0.010 nan 8.150 nan 0.000 0.475 235 R N 1.120 121.578 120.500 -0.070 0.000 2.133 235 R HA -0.197 4.143 4.340 -0.000 0.000 0.245 235 R C 1.963 178.201 176.300 -0.104 0.000 1.137 235 R CA 2.493 58.381 56.100 -0.353 0.000 0.947 235 R CB -1.042 29.132 30.300 -0.209 0.000 0.865 235 R HN 0.378 nan 8.270 nan 0.000 0.437 236 A N -0.970 121.824 122.820 -0.044 0.000 2.070 236 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 236 A C 2.109 179.616 177.584 -0.129 0.000 1.159 236 A CA 1.921 53.941 52.037 -0.028 0.000 0.656 236 A CB -0.881 18.117 19.000 -0.002 0.000 0.800 236 A HN 0.550 nan 8.150 nan 0.000 0.453 237 T N -0.846 113.534 114.554 -0.290 0.000 2.803 237 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 237 T C 1.046 175.152 174.700 -0.991 0.000 1.052 237 T CA 1.849 63.519 62.100 -0.717 0.000 1.136 237 T CB -0.357 67.828 68.868 -1.139 0.000 0.864 237 T HN 0.603 nan 8.240 nan 0.000 0.467 238 F N -2.206 117.559 119.950 -0.309 0.000 2.778 238 F HA 0.393 4.920 4.527 -0.000 0.000 0.314 238 F C 0.158 175.823 175.800 -0.225 0.000 1.073 238 F CA -1.058 56.685 58.000 -0.427 0.000 1.218 238 F CB 0.381 38.915 39.000 -0.777 0.000 1.037 238 F HN 0.021 nan 8.300 nan 0.000 0.594 239 Y N 0.815 121.140 120.300 0.041 0.000 2.360 239 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 239 Y C 0.669 176.581 175.900 0.021 0.000 1.039 239 Y CA -0.712 57.411 58.100 0.039 0.000 1.109 239 Y CB 1.383 39.806 38.460 -0.061 0.000 1.201 239 Y HN 0.141 nan 8.280 nan 0.000 0.458 240 G N 0.525 109.423 108.800 0.164 0.000 2.570 240 G HA2 0.140 4.100 3.960 -0.000 0.000 0.686 240 G HA3 0.140 4.100 3.960 -0.000 0.000 0.686 240 G C 0.018 174.952 174.900 0.057 0.000 1.257 240 G CA -0.453 44.707 45.100 0.100 0.000 0.846 240 G HN 0.982 nan 8.290 nan 0.000 0.627 241 A N -0.556 122.288 122.820 0.039 0.000 2.238 241 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 241 A C 1.613 179.204 177.584 0.011 0.000 1.177 241 A CA 2.126 54.175 52.037 0.020 0.000 0.804 241 A CB 0.078 19.087 19.000 0.016 0.000 0.823 241 A HN 0.902 nan 8.150 nan 0.000 0.482 242 Q N -0.409 119.401 119.800 0.017 0.000 2.135 242 Q HA 0.188 4.528 4.340 -0.000 0.000 0.231 242 Q C 0.267 176.267 176.000 0.000 0.000 0.817 242 Q CA -0.135 55.673 55.803 0.008 0.000 1.073 242 Q CB -0.188 28.557 28.738 0.013 0.000 1.176 242 Q HN 0.718 nan 8.270 nan 0.000 0.478 243 C N -1.490 117.812 119.300 0.003 0.000 2.741 243 C HA 0.282 4.742 4.460 -0.000 0.000 0.403 243 C C 1.988 176.936 174.990 -0.071 0.000 1.282 243 C CA -0.108 58.892 59.018 -0.031 0.000 2.053 243 C CB 0.616 28.343 27.740 -0.022 0.000 2.731 243 C HN 0.489 nan 8.230 nan 0.000 0.680 244 S N 1.195 116.816 115.700 -0.132 0.000 2.368 244 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 244 S C 1.770 176.282 174.600 -0.147 0.000 1.044 244 S CA 2.093 60.212 58.200 -0.135 0.000 1.062 244 S CB -0.507 62.583 63.200 -0.184 0.000 0.931 244 S HN 0.797 nan 8.310 nan 0.000 0.440 245 L N 0.681 121.753 121.223 -0.253 0.000 2.131 245 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 245 L C 2.583 179.426 176.870 -0.045 0.000 1.092 245 L CA 0.747 55.430 54.840 -0.260 0.000 0.759 245 L CB -0.831 40.991 42.059 -0.395 0.000 0.903 245 L HN 0.446 nan 8.230 nan 0.000 0.435 246 C N -0.337 118.952 119.300 -0.018 0.000 2.413 246 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 246 C C 2.872 177.863 174.990 0.001 0.000 1.248 246 C CA 1.660 60.675 59.018 -0.004 0.000 1.742 246 C CB -1.003 26.735 27.740 -0.004 0.000 2.017 246 C HN 0.666 nan 8.230 nan 0.000 0.481 247 T N -2.167 112.387 114.554 0.001 0.000 3.086 247 T HA 0.060 4.410 4.350 -0.000 0.000 0.250 247 T C 0.646 175.367 174.700 0.035 0.000 1.074 247 T CA 0.553 62.660 62.100 0.012 0.000 0.988 247 T CB -0.161 68.710 68.868 0.004 0.000 0.988 247 T HN 0.362 nan 8.240 nan 0.000 0.530 248 S N 1.859 117.596 115.700 0.062 0.000 2.548 248 S HA 0.297 4.767 4.470 -0.000 0.000 0.277 248 S C 1.169 175.846 174.600 0.129 0.000 1.315 248 S CA -0.959 57.313 58.200 0.121 0.000 1.050 248 S CB 0.587 63.921 63.200 0.224 0.000 0.918 248 S HN 0.462 nan 8.310 nan 0.000 0.497 249 L N 5.379 126.662 121.223 0.101 0.000 2.492 249 L HA 0.198 4.538 4.340 -0.000 0.000 0.223 249 L C 0.812 177.712 176.870 0.049 0.000 1.132 249 L CA 1.399 56.278 54.840 0.065 0.000 0.850 249 L CB -0.731 41.361 42.059 0.054 0.000 0.966 249 L HN 0.772 nan 8.230 nan 0.000 0.454 250 L N -1.305 119.963 121.223 0.075 0.000 2.567 250 L HA 0.124 4.464 4.340 -0.000 0.000 0.225 250 L C -0.112 176.604 176.870 -0.257 0.000 1.119 250 L CA -0.040 54.756 54.840 -0.074 0.000 0.871 250 L CB -0.091 41.938 42.059 -0.051 0.000 1.036 250 L HN 0.189 nan 8.230 nan 0.000 0.459 251 W N -0.249 121.010 121.300 -0.068 0.000 2.587 251 W HA 0.363 5.023 4.660 -0.000 0.000 0.324 251 W C -0.081 176.365 176.519 -0.121 0.000 1.040 251 W CA -0.442 56.860 57.345 -0.071 0.000 1.222 251 W CB 1.676 31.137 29.460 0.001 0.000 1.381 251 W HN -0.270 nan 8.180 nan 0.000 0.483 252 S N 2.387 118.105 115.700 0.029 0.000 2.410 252 S HA 0.495 4.965 4.470 -0.000 0.000 0.304 252 S C -0.429 174.053 174.600 -0.197 0.000 1.095 252 S CA -0.730 57.389 58.200 -0.134 0.000 1.089 252 S CB 0.661 63.695 63.200 -0.277 0.000 0.968 252 S HN 0.224 nan 8.310 nan 0.000 0.480 253 V N 3.830 123.622 119.914 -0.203 0.000 2.427 253 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 253 V C -0.130 175.710 176.094 -0.424 0.000 1.034 253 V CA -0.470 61.625 62.300 -0.341 0.000 0.893 253 V CB 1.488 33.131 31.823 -0.301 0.000 0.982 253 V HN 0.701 nan 8.190 nan 0.000 0.452 254 E N 4.514 124.413 120.200 -0.501 0.000 2.244 254 E HA 0.516 4.866 4.350 -0.000 0.000 0.260 254 E C -0.797 175.647 176.600 -0.260 0.000 0.884 254 E CA -0.513 55.650 56.400 -0.396 0.000 0.777 254 E CB 2.322 31.659 29.700 -0.606 0.000 1.197 254 E HN 0.539 nan 8.360 nan 0.000 0.416 255 R N 1.838 122.269 120.500 -0.114 0.000 2.711 255 R HA 0.613 4.953 4.340 -0.000 0.000 0.284 255 R C -0.085 176.318 176.300 0.172 0.000 0.968 255 R CA -0.835 55.251 56.100 -0.022 0.000 0.924 255 R CB 2.545 32.752 30.300 -0.155 0.000 1.162 255 R HN 0.225 nan 8.270 nan 0.000 0.465 256 R N 0.035 120.644 120.500 0.182 0.000 2.535 256 R HA 0.248 4.588 4.340 -0.000 0.000 0.274 256 R C -0.168 176.188 176.300 0.092 0.000 1.090 256 R CA 0.395 56.565 56.100 0.116 0.000 0.930 256 R CB 1.925 32.250 30.300 0.043 0.000 1.223 256 R HN 0.899 nan 8.270 nan 0.000 0.441 257 G N 2.188 111.033 108.800 0.075 0.000 2.168 257 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 257 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 257 G C -0.299 174.671 174.900 0.117 0.000 0.977 257 G CA 1.084 46.233 45.100 0.081 0.000 0.659 257 G HN 0.525 nan 8.290 nan 0.000 0.533 258 L N 0.000 121.294 121.223 0.119 0.000 2.949 258 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 258 L CA 0.000 54.925 54.840 0.141 0.000 0.813 258 L CB 0.000 42.121 42.059 0.103 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502