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 2are_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.129 176.000 0.215 0.000 1.003 1 Q CA 0.000 55.943 55.803 0.234 0.000 1.022 1 Q CB 0.000 28.856 28.738 0.197 0.000 1.108 2 D N 0.793 121.281 120.400 0.146 0.000 2.224 2 D HA 0.014 4.648 4.640 -0.010 0.000 0.205 2 D C 0.154 176.497 176.300 0.071 0.000 0.965 2 D CA 1.706 55.758 54.000 0.087 0.000 0.852 2 D CB 0.458 41.291 40.800 0.056 0.000 0.947 2 D HN 0.585 nan 8.370 nan 0.000 0.494 3 S N -0.407 115.346 115.700 0.088 0.000 2.548 3 S HA 0.675 5.139 4.470 -0.010 0.000 0.286 3 S C -1.013 173.652 174.600 0.108 0.000 1.098 3 S CA -0.988 57.258 58.200 0.076 0.000 0.930 3 S CB 2.646 65.872 63.200 0.042 0.000 1.070 3 S HN 0.026 nan 8.310 nan 0.000 0.480 4 L N 1.044 122.334 121.223 0.111 0.000 2.513 4 L HA 0.854 5.188 4.340 -0.010 0.000 0.261 4 L C -1.025 175.894 176.870 0.081 0.000 0.945 4 L CA 0.174 55.107 54.840 0.156 0.000 0.848 4 L CB 2.059 44.280 42.059 0.270 0.000 1.334 4 L HN 0.983 nan 8.230 nan 0.000 0.407 5 S N 3.464 119.189 115.700 0.042 0.000 2.541 5 S HA 0.926 5.390 4.470 -0.010 0.000 0.271 5 S C -1.555 172.991 174.600 -0.091 0.000 1.133 5 S CA -0.391 57.735 58.200 -0.123 0.000 0.876 5 S CB 0.976 64.102 63.200 -0.124 0.000 1.105 5 S HN 0.736 nan 8.310 nan 0.000 0.470 6 F N 0.299 120.110 119.950 -0.231 0.000 2.654 6 F HA 0.889 5.409 4.527 -0.011 0.000 0.308 6 F C -0.273 175.295 175.800 -0.385 0.000 1.108 6 F CA -0.805 56.960 58.000 -0.391 0.000 0.957 6 F CB 1.087 39.662 39.000 -0.709 0.000 1.309 6 F HN 0.728 nan 8.300 nan 0.000 0.446 7 G N 1.265 109.966 108.800 -0.164 0.000 2.687 7 G HA2 0.624 4.578 3.960 -0.010 0.000 0.301 7 G HA3 0.624 4.578 3.960 -0.010 0.000 0.301 7 G C -2.359 172.406 174.900 -0.226 0.000 1.416 7 G CA -0.718 44.303 45.100 -0.131 0.000 1.005 7 G HN 0.537 nan 8.290 nan 0.000 0.509 8 F N 2.882 122.798 119.950 -0.057 0.000 2.359 8 F HA 0.354 4.875 4.527 -0.009 0.000 0.370 8 F C -1.705 173.956 175.800 -0.232 0.000 1.077 8 F CA -2.058 55.791 58.000 -0.252 0.000 1.136 8 F CB 2.917 41.550 39.000 -0.610 0.000 1.387 8 F HN 0.296 nan 8.300 nan 0.000 0.468 9 P HA 0.001 nan 4.420 nan 0.000 0.221 9 P C -0.022 177.291 177.300 0.021 0.000 1.150 9 P CA 1.241 64.359 63.100 0.030 0.000 0.800 9 P CB 0.395 32.108 31.700 0.021 0.000 0.787 10 T N -2.244 112.282 114.554 -0.047 0.000 2.762 10 T HA 0.481 4.825 4.350 -0.010 0.000 0.301 10 T C -1.377 173.237 174.700 -0.143 0.000 1.299 10 T CA -0.373 61.730 62.100 0.005 0.000 1.005 10 T CB 0.972 69.891 68.868 0.085 0.000 1.377 10 T HN -0.363 nan 8.240 nan 0.000 0.504 11 F N 1.799 121.867 119.950 0.196 0.000 2.451 11 F HA 0.403 4.924 4.527 -0.011 0.000 0.367 11 F C -2.474 173.428 175.800 0.170 0.000 1.100 11 F CA -1.943 56.180 58.000 0.205 0.000 1.171 11 F CB 1.089 40.165 39.000 0.127 0.000 1.405 11 F HN 0.161 nan 8.300 nan 0.000 0.482 12 P HA 0.103 nan 4.420 nan 0.000 0.270 12 P C 0.644 178.072 177.300 0.213 0.000 1.223 12 P CA 0.203 63.425 63.100 0.204 0.000 0.785 12 P CB 0.913 32.707 31.700 0.157 0.000 0.923 13 S N -0.524 115.263 115.700 0.145 0.000 2.419 13 S HA -0.141 4.324 4.470 -0.010 0.000 0.233 13 S C 0.879 175.548 174.600 0.114 0.000 1.016 13 S CA 1.224 59.490 58.200 0.111 0.000 0.974 13 S CB -0.713 62.523 63.200 0.060 0.000 0.786 13 S HN 0.596 nan 8.310 nan 0.000 0.492 14 D N 2.512 122.986 120.400 0.123 0.000 2.608 14 D HA 0.101 4.735 4.640 -0.010 0.000 0.224 14 D C -0.308 176.091 176.300 0.165 0.000 1.123 14 D CA -0.043 54.026 54.000 0.115 0.000 1.030 14 D CB -0.108 40.745 40.800 0.088 0.000 1.093 14 D HN 0.063 nan 8.370 nan 0.000 0.497 15 Q N 1.861 121.787 119.800 0.210 0.000 2.230 15 Q HA 0.274 4.608 4.340 -0.010 0.000 0.253 15 Q C 0.602 176.730 176.000 0.214 0.000 0.919 15 Q CA -0.413 55.559 55.803 0.282 0.000 0.908 15 Q CB 2.050 31.047 28.738 0.432 0.000 1.245 15 Q HN 0.249 nan 8.270 nan 0.000 0.437 16 K N 0.842 121.345 120.400 0.172 0.000 2.474 16 K HA 0.185 4.499 4.320 -0.010 0.000 0.202 16 K C 0.269 176.883 176.600 0.023 0.000 1.248 16 K CA 0.195 56.535 56.287 0.089 0.000 0.946 16 K CB 0.765 33.296 32.500 0.051 0.000 1.102 16 K HN 0.378 nan 8.250 nan 0.000 0.541 17 N N 0.905 119.613 118.700 0.014 0.000 2.238 17 N HA 0.176 4.910 4.740 -0.010 0.000 0.222 17 N C -0.311 175.043 175.510 -0.261 0.000 1.133 17 N CA 0.091 53.014 53.050 -0.212 0.000 0.854 17 N CB 0.986 39.257 38.487 -0.360 0.000 1.041 17 N HN 0.067 nan 8.380 nan 0.000 0.510 18 L N 0.994 122.159 121.223 -0.095 0.000 2.329 18 L HA 0.546 4.880 4.340 -0.010 0.000 0.279 18 L C -0.128 176.544 176.870 -0.331 0.000 1.014 18 L CA -0.693 53.997 54.840 -0.250 0.000 0.814 18 L CB 2.216 44.029 42.059 -0.409 0.000 1.257 18 L HN -0.181 nan 8.230 nan 0.000 0.424 19 I N 2.778 123.148 120.570 -0.334 0.000 2.304 19 I HA 0.269 4.433 4.170 -0.010 0.000 0.291 19 I C -0.725 175.210 176.117 -0.303 0.000 1.018 19 I CA -0.176 61.004 61.300 -0.200 0.000 1.260 19 I CB 0.745 38.668 38.000 -0.128 0.000 1.390 19 I HN 0.314 nan 8.210 nan 0.000 0.475 20 F N 5.010 124.948 119.950 -0.020 0.000 2.408 20 F HA 0.463 4.984 4.527 -0.011 0.000 0.344 20 F C 0.409 176.194 175.800 -0.025 0.000 1.112 20 F CA -0.361 57.624 58.000 -0.025 0.000 1.096 20 F CB 1.120 40.103 39.000 -0.028 0.000 1.129 20 F HN 0.385 nan 8.300 nan 0.000 0.486 21 Q N 1.416 121.292 119.800 0.126 0.000 2.394 21 Q HA 0.615 4.949 4.340 -0.010 0.000 0.273 21 Q C 0.414 176.442 176.000 0.046 0.000 1.089 21 Q CA -0.626 55.215 55.803 0.062 0.000 0.812 21 Q CB 2.533 31.283 28.738 0.020 0.000 1.353 21 Q HN 0.898 nan 8.270 nan 0.000 0.438 22 G N 2.035 110.847 108.800 0.019 0.000 2.574 22 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.286 22 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.286 22 G C -0.074 174.832 174.900 0.010 0.000 1.212 22 G CA 0.380 45.481 45.100 0.001 0.000 0.979 22 G HN 0.751 nan 8.290 nan 0.000 0.557 23 D N 1.870 122.271 120.400 0.002 0.000 2.340 23 D HA 0.414 5.048 4.640 -0.010 0.000 0.220 23 D C 1.496 177.803 176.300 0.012 0.000 1.039 23 D CA 0.887 54.886 54.000 -0.002 0.000 0.866 23 D CB -0.226 40.568 40.800 -0.010 0.000 0.913 23 D HN 0.880 nan 8.370 nan 0.000 0.523 24 A N 1.446 124.297 122.820 0.052 0.000 2.540 24 A HA 0.263 4.577 4.320 -0.010 0.000 0.239 24 A C 0.494 178.129 177.584 0.085 0.000 1.061 24 A CA 0.287 52.386 52.037 0.104 0.000 0.758 24 A CB 0.047 19.159 19.000 0.188 0.000 0.991 24 A HN 0.244 nan 8.150 nan 0.000 0.502 25 Q N 1.506 121.319 119.800 0.021 0.000 2.522 25 Q HA 0.592 4.926 4.340 -0.010 0.000 0.285 25 Q C -1.407 174.555 176.000 -0.064 0.000 0.982 25 Q CA -1.073 54.641 55.803 -0.147 0.000 0.805 25 Q CB 0.842 29.477 28.738 -0.173 0.000 1.457 25 Q HN 0.429 nan 8.270 nan 0.000 0.394 26 I N 1.387 121.893 120.570 -0.106 0.000 2.474 26 I HA 0.412 4.576 4.170 -0.010 0.000 0.287 26 I C -0.311 175.804 176.117 -0.005 0.000 1.048 26 I CA 0.100 61.402 61.300 0.003 0.000 1.383 26 I CB 0.740 38.778 38.000 0.063 0.000 1.412 26 I HN 0.700 nan 8.210 nan 0.000 0.531 27 K N 4.952 125.369 120.400 0.029 0.000 2.571 27 K HA 0.244 4.558 4.320 -0.010 0.000 0.252 27 K C -0.699 175.934 176.600 0.054 0.000 0.956 27 K CA -0.558 55.746 56.287 0.028 0.000 0.822 27 K CB 1.009 33.516 32.500 0.011 0.000 1.286 27 K HN 0.564 nan 8.250 nan 0.000 0.439 28 N N 3.061 121.795 118.700 0.057 0.000 2.725 28 N HA -0.216 4.518 4.740 -0.010 0.000 0.251 28 N C -0.836 174.733 175.510 0.099 0.000 1.031 28 N CA 1.276 54.367 53.050 0.068 0.000 0.720 28 N CB -1.007 37.515 38.487 0.058 0.000 0.930 28 N HN 0.902 nan 8.380 nan 0.000 0.543 29 N N -2.966 115.809 118.700 0.125 0.000 2.753 29 N HA -0.213 4.521 4.740 -0.010 0.000 0.251 29 N C -0.215 175.447 175.510 0.255 0.000 1.097 29 N CA 1.564 54.722 53.050 0.181 0.000 0.786 29 N CB -1.003 37.571 38.487 0.145 0.000 1.137 29 N HN 0.838 nan 8.380 nan 0.000 0.566 30 A N -1.352 121.588 122.820 0.201 0.000 2.527 30 A HA 0.781 5.095 4.320 -0.010 0.000 0.293 30 A C -0.450 177.142 177.584 0.014 0.000 1.117 30 A CA -0.509 51.638 52.037 0.184 0.000 0.723 30 A CB 1.628 20.707 19.000 0.132 0.000 1.313 30 A HN 0.030 nan 8.150 nan 0.000 0.411 31 V N 2.360 122.140 119.914 -0.223 0.000 2.406 31 V HA 0.268 4.382 4.120 -0.010 0.000 0.272 31 V C -0.423 175.593 176.094 -0.129 0.000 1.043 31 V CA -0.377 61.760 62.300 -0.272 0.000 0.915 31 V CB 1.167 32.628 31.823 -0.603 0.000 0.988 31 V HN 0.773 nan 8.190 nan 0.000 0.466 32 Q N 4.445 124.217 119.800 -0.046 0.000 2.390 32 Q HA 0.303 4.637 4.340 -0.010 0.000 0.249 32 Q C 0.403 176.403 176.000 -0.000 0.000 0.996 32 Q CA -0.475 55.325 55.803 -0.005 0.000 0.899 32 Q CB 1.679 30.424 28.738 0.011 0.000 1.216 32 Q HN 0.571 nan 8.270 nan 0.000 0.465 33 L N 1.409 122.631 121.223 -0.001 0.000 2.156 33 L HA -0.069 4.265 4.340 -0.010 0.000 0.208 33 L C 1.219 178.094 176.870 0.009 0.000 1.095 33 L CA 1.425 56.257 54.840 -0.013 0.000 0.770 33 L CB -0.495 41.529 42.059 -0.058 0.000 0.914 33 L HN 0.515 nan 8.230 nan 0.000 0.439 34 T N -3.039 111.555 114.554 0.065 0.000 2.918 34 T HA 0.351 4.695 4.350 -0.010 0.000 0.286 34 T C -0.084 174.649 174.700 0.055 0.000 1.026 34 T CA -1.002 61.142 62.100 0.073 0.000 1.031 34 T CB 1.933 70.909 68.868 0.181 0.000 1.046 34 T HN -0.036 nan 8.240 nan 0.000 0.479 35 K N 1.372 121.787 120.400 0.025 0.000 2.485 35 K HA 0.283 4.597 4.320 -0.010 0.000 0.277 35 K C 0.019 176.617 176.600 -0.003 0.000 0.990 35 K CA -0.043 56.245 56.287 0.001 0.000 0.994 35 K CB 0.120 32.609 32.500 -0.018 0.000 0.906 35 K HN 0.931 nan 8.250 nan 0.000 0.488 36 T N 0.240 114.786 114.554 -0.013 0.000 2.916 36 T HA 0.296 4.640 4.350 -0.010 0.000 0.292 36 T C -0.566 174.115 174.700 -0.032 0.000 1.055 36 T CA -1.118 60.971 62.100 -0.018 0.000 1.009 36 T CB 1.453 70.320 68.868 -0.000 0.000 1.118 36 T HN 0.653 nan 8.240 nan 0.000 0.497 37 D N 0.426 120.803 120.400 -0.039 0.000 2.478 37 D HA 0.307 4.941 4.640 -0.010 0.000 0.269 37 D C 1.348 177.634 176.300 -0.024 0.000 1.232 37 D CA -0.672 53.305 54.000 -0.039 0.000 1.059 37 D CB -0.166 40.605 40.800 -0.049 0.000 1.104 37 D HN 0.363 nan 8.370 nan 0.000 0.566 38 S N -0.903 114.783 115.700 -0.022 0.000 2.420 38 S HA -0.220 4.244 4.470 -0.010 0.000 0.237 38 S C 1.153 175.747 174.600 -0.009 0.000 1.023 38 S CA 1.640 59.831 58.200 -0.015 0.000 0.991 38 S CB -0.972 62.220 63.200 -0.015 0.000 0.792 38 S HN 0.686 nan 8.310 nan 0.000 0.488 39 N N 0.239 118.934 118.700 -0.008 0.000 2.280 39 N HA 0.361 5.095 4.740 -0.010 0.000 0.192 39 N C 1.024 176.536 175.510 0.003 0.000 1.109 39 N CA 0.329 53.379 53.050 -0.001 0.000 0.855 39 N CB 0.381 38.867 38.487 -0.001 0.000 0.974 39 N HN 0.399 nan 8.380 nan 0.000 0.482 40 G N 0.510 109.310 108.800 0.000 0.000 2.144 40 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.218 40 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.218 40 G C -0.667 174.239 174.900 0.011 0.000 0.988 40 G CA -0.514 44.590 45.100 0.008 0.000 0.659 40 G HN 0.428 nan 8.290 nan 0.000 0.522 41 N N 2.216 120.917 118.700 0.002 0.000 2.518 41 N HA 0.489 5.223 4.740 -0.010 0.000 0.283 41 N C -2.268 173.235 175.510 -0.011 0.000 1.119 41 N CA -1.362 51.693 53.050 0.008 0.000 0.983 41 N CB 1.653 40.141 38.487 0.001 0.000 1.139 41 N HN 0.135 nan 8.380 nan 0.000 0.465 42 P HA 0.021 nan 4.420 nan 0.000 0.272 42 P C -0.711 176.469 177.300 -0.199 0.000 1.223 42 P CA -0.189 62.920 63.100 0.015 0.000 0.784 42 P CB 1.010 32.808 31.700 0.164 0.000 0.923 43 V N -1.395 118.379 119.914 -0.233 0.000 3.001 43 V HA 0.874 4.988 4.120 -0.010 0.000 0.314 43 V C -0.108 175.789 176.094 -0.328 0.000 1.099 43 V CA -1.377 60.663 62.300 -0.433 0.000 0.989 43 V CB 1.249 32.934 31.823 -0.229 0.000 1.040 43 V HN 0.721 nan 8.190 nan 0.000 0.434 44 A N 1.406 124.010 122.820 -0.360 0.000 2.296 44 A HA 0.642 4.956 4.320 -0.010 0.000 0.264 44 A C 0.844 178.412 177.584 -0.027 0.000 1.097 44 A CA 0.364 52.372 52.037 -0.048 0.000 0.811 44 A CB -0.231 18.783 19.000 0.023 0.000 1.072 44 A HN 2.260 nan 8.150 nan 0.000 0.495 45 S N -0.828 114.880 115.700 0.013 0.000 3.527 45 S HA -0.093 4.371 4.470 -0.010 0.000 0.409 45 S C -0.078 174.516 174.600 -0.010 0.000 0.900 45 S CA 1.047 59.246 58.200 -0.002 0.000 1.320 45 S CB -1.770 61.423 63.200 -0.012 0.000 0.915 45 S HN 1.809 nan 8.310 nan 0.000 0.575 46 T N 0.016 114.570 114.554 -0.000 0.000 2.956 46 T HA 0.676 5.020 4.350 -0.010 0.000 0.312 46 T C -1.041 173.648 174.700 -0.019 0.000 1.151 46 T CA -0.143 61.952 62.100 -0.008 0.000 1.024 46 T CB 2.017 70.885 68.868 0.001 0.000 1.140 46 T HN 0.857 nan 8.240 nan 0.000 0.473 47 V N 2.933 122.827 119.914 -0.034 0.000 2.925 47 V HA 1.011 5.125 4.120 -0.010 0.000 0.311 47 V C -0.268 175.795 176.094 -0.052 0.000 1.104 47 V CA 0.310 62.574 62.300 -0.060 0.000 0.954 47 V CB 1.786 33.569 31.823 -0.067 0.000 1.022 47 V HN 1.356 nan 8.190 nan 0.000 0.427 48 G N 5.367 114.125 108.800 -0.069 0.000 2.742 48 G HA2 0.765 4.719 3.960 -0.010 0.000 0.296 48 G HA3 0.765 4.719 3.960 -0.010 0.000 0.296 48 G C -1.719 173.152 174.900 -0.048 0.000 1.436 48 G CA -0.867 44.211 45.100 -0.037 0.000 0.928 48 G HN 0.824 nan 8.290 nan 0.000 0.520 49 R N -0.141 120.353 120.500 -0.011 0.000 2.739 49 R HA 0.712 5.046 4.340 -0.010 0.000 0.271 49 R C -0.918 175.381 176.300 -0.001 0.000 1.010 49 R CA -0.963 55.144 56.100 0.011 0.000 0.897 49 R CB 2.464 32.782 30.300 0.030 0.000 1.236 49 R HN 0.743 nan 8.270 nan 0.000 0.466 50 I N -1.379 119.175 120.570 -0.027 0.000 2.865 50 I HA 0.664 4.828 4.170 -0.010 0.000 0.302 50 I C -1.317 174.729 176.117 -0.118 0.000 1.140 50 I CA -1.209 59.986 61.300 -0.175 0.000 1.021 50 I CB 2.219 40.021 38.000 -0.331 0.000 1.233 50 I HN 0.361 nan 8.210 nan 0.000 0.427 51 L N 3.684 124.823 121.223 -0.140 0.000 2.409 51 L HA 0.517 4.851 4.340 -0.010 0.000 0.262 51 L C -0.927 175.962 176.870 0.031 0.000 0.992 51 L CA -0.617 54.173 54.840 -0.083 0.000 0.817 51 L CB 2.476 44.455 42.059 -0.134 0.000 1.350 51 L HN 0.550 nan 8.230 nan 0.000 0.411 52 F N 0.701 120.652 119.950 0.002 0.000 2.429 52 F HA 0.138 4.659 4.527 -0.010 0.000 0.348 52 F C 1.521 177.242 175.800 -0.131 0.000 1.109 52 F CA 0.321 58.255 58.000 -0.111 0.000 1.232 52 F CB 1.578 40.372 39.000 -0.343 0.000 1.157 52 F HN 0.638 nan 8.300 nan 0.000 0.564 53 S N 3.847 119.079 115.700 -0.781 0.000 2.387 53 S HA 0.118 4.582 4.470 -0.010 0.000 0.226 53 S C 0.967 175.354 174.600 -0.354 0.000 1.026 53 S CA 0.306 58.211 58.200 -0.490 0.000 0.972 53 S CB -0.701 62.224 63.200 -0.459 0.000 0.814 53 S HN 0.799 nan 8.310 nan 0.000 0.477 54 A N 1.980 124.545 122.820 -0.425 0.000 2.440 54 A HA 0.401 4.715 4.320 -0.010 0.000 0.251 54 A C 0.207 177.874 177.584 0.138 0.000 1.089 54 A CA -0.523 51.495 52.037 -0.032 0.000 0.779 54 A CB 0.096 19.196 19.000 0.167 0.000 1.022 54 A HN 0.598 nan 8.150 nan 0.000 0.492 55 Q N 0.681 120.558 119.800 0.127 0.000 2.327 55 Q HA 0.419 4.753 4.340 -0.010 0.000 0.254 55 Q C -0.728 175.519 176.000 0.413 0.000 0.952 55 Q CA -0.398 55.541 55.803 0.225 0.000 0.884 55 Q CB 1.434 30.275 28.738 0.172 0.000 1.224 55 Q HN 0.504 nan 8.270 nan 0.000 0.422 56 V N 1.827 121.945 119.914 0.341 0.000 2.427 56 V HA 0.089 4.203 4.120 -0.010 0.000 0.286 56 V C -0.258 175.918 176.094 0.137 0.000 1.034 56 V CA -0.499 61.966 62.300 0.275 0.000 0.893 56 V CB 1.113 33.037 31.823 0.169 0.000 0.982 56 V HN 0.735 nan 8.190 nan 0.000 0.452 57 H N 4.127 123.029 119.070 -0.280 0.000 2.969 57 H HA 0.174 4.725 4.556 -0.008 0.000 0.269 57 H C 0.741 175.847 175.328 -0.370 0.000 1.223 57 H CA -0.676 54.835 56.048 -0.894 0.000 1.400 57 H CB 1.026 30.081 29.762 -1.179 0.000 1.500 57 H HN 0.624 nan 8.280 nan 0.000 0.486 58 L N 7.102 128.250 121.223 -0.125 0.000 2.131 58 L HA 0.044 4.378 4.340 -0.010 0.000 0.206 58 L C -0.095 176.865 176.870 0.149 0.000 1.087 58 L CA 0.840 55.719 54.840 0.065 0.000 0.767 58 L CB 0.088 42.243 42.059 0.161 0.000 0.917 58 L HN 0.616 nan 8.230 nan 0.000 0.441 59 W N -1.171 119.997 121.300 -0.221 0.000 3.146 59 W HA 0.485 5.141 4.660 -0.006 0.000 0.319 59 W C -1.243 175.084 176.519 -0.320 0.000 1.258 59 W CA -0.919 56.296 57.345 -0.217 0.000 1.189 59 W CB 0.591 30.009 29.460 -0.070 0.000 1.412 59 W HN -0.067 nan 8.180 nan 0.000 0.567 60 E N 2.407 122.553 120.200 -0.090 0.000 2.279 60 E HA 0.155 4.499 4.350 -0.010 0.000 0.252 60 E C 0.651 177.303 176.600 0.087 0.000 0.894 60 E CA -0.318 55.977 56.400 -0.175 0.000 0.785 60 E CB 2.341 31.871 29.700 -0.282 0.000 1.237 60 E HN 0.543 nan 8.360 nan 0.000 0.418 61 K N 2.003 122.453 120.400 0.083 0.000 2.020 61 K HA -0.205 4.109 4.320 -0.010 0.000 0.212 61 K C 1.875 178.558 176.600 0.138 0.000 1.050 61 K CA 2.339 58.765 56.287 0.231 0.000 0.929 61 K CB -0.058 32.555 32.500 0.189 0.000 0.714 61 K HN 0.507 nan 8.250 nan 0.000 0.443 62 S N 0.007 115.758 115.700 0.085 0.000 2.387 62 S HA -0.185 4.279 4.470 -0.010 0.000 0.230 62 S C 1.935 176.573 174.600 0.063 0.000 1.035 62 S CA 1.828 60.071 58.200 0.071 0.000 1.014 62 S CB -0.538 62.700 63.200 0.062 0.000 0.836 62 S HN 0.468 nan 8.310 nan 0.000 0.466 63 S N -0.374 115.360 115.700 0.057 0.000 2.540 63 S HA 0.350 4.814 4.470 -0.010 0.000 0.218 63 S C 0.848 175.478 174.600 0.050 0.000 0.977 63 S CA 0.575 58.802 58.200 0.044 0.000 0.918 63 S CB -0.147 63.068 63.200 0.026 0.000 0.806 63 S HN 0.981 nan 8.310 nan 0.000 0.496 64 S N 0.666 116.414 115.700 0.080 0.000 3.561 64 S HA -0.178 4.286 4.470 -0.010 0.000 0.318 64 S C 0.085 174.729 174.600 0.074 0.000 1.181 64 S CA 0.364 58.617 58.200 0.088 0.000 0.916 64 S CB -1.483 61.751 63.200 0.057 0.000 0.966 64 S HN 0.800 nan 8.310 nan 0.000 0.550 65 R N -0.099 120.443 120.500 0.069 0.000 2.643 65 R HA 0.752 5.087 4.340 -0.010 0.000 0.272 65 R C -0.468 175.887 176.300 0.092 0.000 0.995 65 R CA -0.612 55.516 56.100 0.046 0.000 1.032 65 R CB 1.620 31.916 30.300 -0.006 0.000 1.126 65 R HN 0.157 nan 8.270 nan 0.000 0.505 66 V N 0.998 120.968 119.914 0.094 0.000 2.841 66 V HA 0.445 4.559 4.120 -0.010 0.000 0.310 66 V C -0.354 175.837 176.094 0.163 0.000 1.090 66 V CA -1.111 61.290 62.300 0.169 0.000 0.930 66 V CB 1.930 33.867 31.823 0.191 0.000 1.014 66 V HN 0.958 nan 8.190 nan 0.000 0.425 67 A N 3.044 125.991 122.820 0.213 0.000 2.371 67 A HA 0.473 4.787 4.320 -0.010 0.000 0.257 67 A C 0.188 177.968 177.584 0.327 0.000 1.089 67 A CA -0.156 52.016 52.037 0.226 0.000 0.794 67 A CB 0.169 19.313 19.000 0.239 0.000 1.029 67 A HN 0.845 nan 8.150 nan 0.000 0.488 68 N N 1.418 120.228 118.700 0.182 0.000 2.426 68 N HA 0.554 5.288 4.740 -0.010 0.000 0.275 68 N C -1.274 174.316 175.510 0.134 0.000 1.019 68 N CA -0.160 52.939 53.050 0.083 0.000 0.941 68 N CB 0.696 39.166 38.487 -0.029 0.000 1.123 68 N HN 0.509 nan 8.380 nan 0.000 0.486 69 F N 0.809 120.805 119.950 0.076 0.000 2.613 69 F HA 0.536 5.058 4.527 -0.009 0.000 0.314 69 F C -0.895 174.832 175.800 -0.121 0.000 1.075 69 F CA -1.019 56.914 58.000 -0.111 0.000 0.945 69 F CB 1.376 40.334 39.000 -0.070 0.000 1.310 69 F HN 0.400 nan 8.300 nan 0.000 0.467 70 Q N 1.736 121.500 119.800 -0.061 0.000 2.289 70 Q HA 0.570 4.904 4.340 -0.010 0.000 0.270 70 Q C -1.988 173.980 176.000 -0.054 0.000 1.038 70 Q CA -0.633 55.145 55.803 -0.043 0.000 0.812 70 Q CB 2.276 30.948 28.738 -0.110 0.000 1.300 70 Q HN 0.972 nan 8.270 nan 0.000 0.427 71 S N 3.139 118.933 115.700 0.157 0.000 2.605 71 S HA 0.380 4.844 4.470 -0.010 0.000 0.308 71 S C -1.550 173.222 174.600 0.285 0.000 1.113 71 S CA -0.441 57.945 58.200 0.309 0.000 1.049 71 S CB 1.587 64.920 63.200 0.221 0.000 1.001 71 S HN 0.679 nan 8.310 nan 0.000 0.480 72 Q N 4.068 124.087 119.800 0.364 0.000 2.333 72 Q HA 0.744 5.078 4.340 -0.010 0.000 0.267 72 Q C -1.415 174.887 176.000 0.503 0.000 1.012 72 Q CA -0.778 55.161 55.803 0.227 0.000 0.824 72 Q CB 1.021 29.828 28.738 0.116 0.000 1.290 72 Q HN 0.710 nan 8.270 nan 0.000 0.449 73 F N -0.547 119.559 119.950 0.261 0.000 2.713 73 F HA 0.729 5.250 4.527 -0.010 0.000 0.311 73 F C -1.224 174.662 175.800 0.145 0.000 1.141 73 F CA -1.045 57.120 58.000 0.274 0.000 0.939 73 F CB 1.510 40.687 39.000 0.295 0.000 1.325 73 F HN 0.347 nan 8.300 nan 0.000 0.453 74 S N 1.283 117.192 115.700 0.349 0.000 2.536 74 S HA 0.892 5.356 4.470 -0.010 0.000 0.287 74 S C -1.399 173.348 174.600 0.244 0.000 1.101 74 S CA -0.551 57.735 58.200 0.143 0.000 0.950 74 S CB 1.184 64.431 63.200 0.080 0.000 1.056 74 S HN 1.132 nan 8.310 nan 0.000 0.481 75 F N 0.896 120.881 119.950 0.058 0.000 2.662 75 F HA 0.875 5.396 4.527 -0.010 0.000 0.312 75 F C -0.743 175.099 175.800 0.070 0.000 1.113 75 F CA -0.783 57.240 58.000 0.038 0.000 0.951 75 F CB 1.224 40.220 39.000 -0.007 0.000 1.344 75 F HN 0.577 nan 8.300 nan 0.000 0.462 76 S N 1.401 117.274 115.700 0.289 0.000 2.569 76 S HA 0.866 5.330 4.470 -0.010 0.000 0.280 76 S C -1.660 173.117 174.600 0.294 0.000 1.111 76 S CA -0.882 57.439 58.200 0.202 0.000 0.887 76 S CB 1.907 65.175 63.200 0.113 0.000 1.095 76 S HN 0.882 nan 8.310 nan 0.000 0.476 77 L N 1.254 122.623 121.223 0.244 0.000 2.362 77 L HA 0.744 5.078 4.340 -0.010 0.000 0.275 77 L C -0.528 176.387 176.870 0.075 0.000 0.998 77 L CA -0.818 54.109 54.840 0.145 0.000 0.820 77 L CB 2.321 44.504 42.059 0.206 0.000 1.270 77 L HN 0.624 nan 8.230 nan 0.000 0.415 78 K N 1.132 121.548 120.400 0.027 0.000 2.422 78 K HA 0.799 5.113 4.320 -0.010 0.000 0.251 78 K C -1.034 175.581 176.600 0.025 0.000 0.933 78 K CA -0.814 55.491 56.287 0.030 0.000 0.798 78 K CB 2.430 34.953 32.500 0.039 0.000 1.238 78 K HN 0.691 nan 8.250 nan 0.000 0.428 79 S N 1.115 116.831 115.700 0.028 0.000 2.543 79 S HA 0.461 4.925 4.470 -0.010 0.000 0.274 79 S C -2.404 172.214 174.600 0.030 0.000 1.149 79 S CA -0.979 57.244 58.200 0.038 0.000 0.866 79 S CB 1.729 64.926 63.200 -0.006 0.000 1.111 79 S HN 0.396 nan 8.310 nan 0.000 0.457 80 P HA 0.182 nan 4.420 nan 0.000 0.222 80 P C -0.188 177.116 177.300 0.006 0.000 1.153 80 P CA 0.591 63.719 63.100 0.047 0.000 0.798 80 P CB 0.044 31.801 31.700 0.095 0.000 0.796 81 L N -0.501 120.697 121.223 -0.042 0.000 2.453 81 L HA 0.144 4.478 4.340 -0.010 0.000 0.261 81 L C 1.716 178.554 176.870 -0.053 0.000 1.179 81 L CA -0.073 54.717 54.840 -0.083 0.000 0.813 81 L CB 0.486 42.418 42.059 -0.210 0.000 1.110 81 L HN -0.085 nan 8.230 nan 0.000 0.466 82 S N -0.342 115.334 115.700 -0.040 0.000 2.528 82 S HA -0.024 4.440 4.470 -0.010 0.000 0.219 82 S C 0.526 175.117 174.600 -0.016 0.000 0.985 82 S CA 0.173 58.359 58.200 -0.024 0.000 0.914 82 S CB -0.498 62.691 63.200 -0.017 0.000 0.776 82 S HN 0.834 nan 8.310 nan 0.000 0.526 83 N N 1.286 119.974 118.700 -0.021 0.000 2.844 83 N HA 0.486 5.220 4.740 -0.010 0.000 0.268 83 N C 0.039 175.570 175.510 0.036 0.000 1.574 83 N CA -0.396 52.667 53.050 0.021 0.000 0.838 83 N CB 0.539 39.042 38.487 0.026 0.000 1.177 83 N HN 0.222 nan 8.380 nan 0.000 0.495 84 G N 0.016 108.824 108.800 0.012 0.000 2.594 84 G HA2 0.552 4.506 3.960 -0.010 0.000 0.243 84 G HA3 0.552 4.506 3.960 -0.010 0.000 0.243 84 G C -0.488 174.465 174.900 0.089 0.000 1.229 84 G CA -0.100 44.991 45.100 -0.014 0.000 0.843 84 G HN 0.727 nan 8.290 nan 0.000 0.578 85 A N 0.416 123.263 122.820 0.045 0.000 2.594 85 A HA 0.689 5.003 4.320 -0.010 0.000 0.291 85 A C 0.150 177.860 177.584 0.211 0.000 1.105 85 A CA -0.526 51.574 52.037 0.105 0.000 0.694 85 A CB 1.410 20.282 19.000 -0.214 0.000 1.291 85 A HN 0.518 nan 8.150 nan 0.000 0.410 86 D N -0.457 120.107 120.400 0.273 0.000 2.423 86 D HA 0.395 5.029 4.640 -0.010 0.000 0.212 86 D C 0.698 177.182 176.300 0.306 0.000 1.060 86 D CA 1.535 55.667 54.000 0.221 0.000 0.872 86 D CB 1.237 42.106 40.800 0.116 0.000 1.012 86 D HN 1.187 nan 8.370 nan 0.000 0.503 87 G N 0.982 110.017 108.800 0.391 0.000 2.347 87 G HA2 0.141 4.095 3.960 -0.010 0.000 0.321 87 G HA3 0.141 4.095 3.960 -0.010 0.000 0.321 87 G C -1.884 173.054 174.900 0.063 0.000 1.412 87 G CA -0.782 44.509 45.100 0.319 0.000 0.990 87 G HN 0.091 nan 8.290 nan 0.000 0.637 88 I N 0.032 120.650 120.570 0.080 0.000 2.785 88 I HA 0.862 5.026 4.170 -0.010 0.000 0.302 88 I C -0.159 175.992 176.117 0.057 0.000 1.069 88 I CA -0.981 60.272 61.300 -0.077 0.000 1.045 88 I CB 1.955 39.785 38.000 -0.285 0.000 1.236 88 I HN 1.540 nan 8.210 nan 0.000 0.429 89 A N 5.612 128.466 122.820 0.057 0.000 2.486 89 A HA 0.605 4.919 4.320 -0.010 0.000 0.300 89 A C -1.651 176.009 177.584 0.128 0.000 1.048 89 A CA -0.433 51.691 52.037 0.145 0.000 0.696 89 A CB 1.225 20.238 19.000 0.021 0.000 1.278 89 A HN 0.634 nan 8.150 nan 0.000 0.405 90 F N 3.245 123.168 119.950 -0.044 0.000 2.404 90 F HA 0.747 5.268 4.527 -0.011 0.000 0.345 90 F C -0.785 174.935 175.800 -0.134 0.000 1.110 90 F CA -1.344 56.345 58.000 -0.519 0.000 1.130 90 F CB 0.643 39.374 39.000 -0.447 0.000 1.129 90 F HN 0.582 nan 8.300 nan 0.000 0.500 91 F N 5.180 124.378 119.950 -1.253 0.000 2.643 91 F HA 0.817 5.339 4.527 -0.008 0.000 0.314 91 F C -1.980 173.259 175.800 -0.936 0.000 1.096 91 F CA -2.040 55.433 58.000 -0.879 0.000 0.953 91 F CB 1.077 39.771 39.000 -0.510 0.000 1.345 91 F HN 0.287 nan 8.300 nan 0.000 0.468 92 I N 2.185 122.426 120.570 -0.549 0.000 2.466 92 I HA 0.817 4.981 4.170 -0.010 0.000 0.289 92 I C -0.506 175.486 176.117 -0.209 0.000 1.026 92 I CA -0.863 60.145 61.300 -0.488 0.000 1.078 92 I CB 1.579 39.373 38.000 -0.343 0.000 1.249 92 I HN 1.060 nan 8.210 nan 0.000 0.429 93 A N 6.732 129.433 122.820 -0.198 0.000 2.588 93 A HA 0.882 5.196 4.320 -0.010 0.000 0.290 93 A C -2.989 174.568 177.584 -0.044 0.000 1.136 93 A CA -1.627 50.381 52.037 -0.049 0.000 0.681 93 A CB 1.489 20.537 19.000 0.081 0.000 1.282 93 A HN 0.367 nan 8.150 nan 0.000 0.421 94 P HA 0.177 nan 4.420 nan 0.000 0.268 94 P C -1.960 175.334 177.300 -0.011 0.000 1.208 94 P CA -0.628 62.477 63.100 0.008 0.000 0.777 94 P CB 0.246 31.953 31.700 0.013 0.000 0.875 95 P HA -0.179 nan 4.420 nan 0.000 0.218 95 P C 0.542 177.820 177.300 -0.037 0.000 1.148 95 P CA 1.530 64.615 63.100 -0.026 0.000 0.822 95 P CB -0.240 31.446 31.700 -0.023 0.000 0.784 96 D N -2.330 118.053 120.400 -0.029 0.000 2.325 96 D HA -0.008 4.626 4.640 -0.010 0.000 0.225 96 D C 0.318 176.604 176.300 -0.024 0.000 1.096 96 D CA 0.011 53.993 54.000 -0.031 0.000 0.844 96 D CB -1.323 39.458 40.800 -0.031 0.000 0.925 96 D HN -0.013 nan 8.370 nan 0.000 0.513 97 T N 0.514 115.059 114.554 -0.014 0.000 2.946 97 T HA 0.307 4.651 4.350 -0.010 0.000 0.311 97 T C 0.162 174.857 174.700 -0.008 0.000 1.063 97 T CA 0.329 62.426 62.100 -0.005 0.000 1.139 97 T CB 0.356 69.251 68.868 0.045 0.000 0.994 97 T HN 0.429 nan 8.240 nan 0.000 0.547 98 T N 2.211 116.746 114.554 -0.032 0.000 2.865 98 T HA 0.574 4.918 4.350 -0.010 0.000 0.294 98 T C -0.015 174.641 174.700 -0.074 0.000 1.119 98 T CA -1.006 61.071 62.100 -0.038 0.000 1.007 98 T CB 0.698 69.545 68.868 -0.034 0.000 1.225 98 T HN 0.571 nan 8.240 nan 0.000 0.515 99 I N 2.629 123.154 120.570 -0.075 0.000 2.662 99 I HA 0.202 4.366 4.170 -0.010 0.000 0.285 99 I C -2.029 174.034 176.117 -0.089 0.000 1.161 99 I CA -1.506 59.731 61.300 -0.104 0.000 1.415 99 I CB 0.191 38.141 38.000 -0.083 0.000 1.385 99 I HN 0.466 nan 8.210 nan 0.000 0.552 100 P HA 0.111 nan 4.420 nan 0.000 0.275 100 P C -0.717 176.551 177.300 -0.054 0.000 1.228 100 P CA -0.348 62.706 63.100 -0.077 0.000 0.786 100 P CB 0.570 32.217 31.700 -0.088 0.000 0.927 101 S N 1.541 117.219 115.700 -0.036 0.000 2.537 101 S HA 0.333 4.797 4.470 -0.010 0.000 0.286 101 S C 1.446 176.035 174.600 -0.019 0.000 1.299 101 S CA 0.712 58.897 58.200 -0.025 0.000 1.067 101 S CB -0.438 62.751 63.200 -0.018 0.000 0.864 101 S HN 0.938 nan 8.310 nan 0.000 0.494 102 G N 2.227 111.017 108.800 -0.015 0.000 2.160 102 G HA2 -0.318 3.636 3.960 -0.010 0.000 0.251 102 G HA3 -0.318 3.636 3.960 -0.010 0.000 0.251 102 G C 0.608 175.507 174.900 -0.003 0.000 1.008 102 G CA 0.379 45.476 45.100 -0.005 0.000 0.724 102 G HN 1.146 nan 8.290 nan 0.000 0.514 103 S N -0.427 115.261 115.700 -0.021 0.000 2.710 103 S HA 0.533 4.997 4.470 -0.010 0.000 0.224 103 S C 1.448 176.034 174.600 -0.024 0.000 0.948 103 S CA 0.687 58.872 58.200 -0.026 0.000 0.949 103 S CB 0.449 63.608 63.200 -0.068 0.000 0.778 103 S HN 1.441 nan 8.310 nan 0.000 0.498 104 G N 0.617 109.411 108.800 -0.011 0.000 2.570 104 G HA2 0.494 4.448 3.960 -0.010 0.000 0.276 104 G HA3 0.494 4.448 3.960 -0.010 0.000 0.276 104 G C 0.908 175.819 174.900 0.019 0.000 1.346 104 G CA -0.168 44.926 45.100 -0.010 0.000 1.034 104 G HN 1.119 nan 8.290 nan 0.000 0.512 105 G N -0.534 108.273 108.800 0.011 0.000 2.634 105 G HA2 -0.029 3.925 3.960 -0.010 0.000 0.309 105 G HA3 -0.029 3.925 3.960 -0.010 0.000 0.309 105 G C 1.559 176.511 174.900 0.086 0.000 1.265 105 G CA 1.100 46.214 45.100 0.024 0.000 0.998 105 G HN 1.832 nan 8.290 nan 0.000 0.551 106 G N -0.298 108.611 108.800 0.182 0.000 2.535 106 G HA2 0.171 4.125 3.960 -0.010 0.000 0.218 106 G HA3 0.171 4.125 3.960 -0.010 0.000 0.218 106 G C 1.626 176.714 174.900 0.313 0.000 1.122 106 G CA 1.148 46.461 45.100 0.355 0.000 0.769 106 G HN 0.675 nan 8.290 nan 0.000 0.549 107 L N -0.264 121.054 121.223 0.158 0.000 2.591 107 L HA 0.288 4.622 4.340 -0.010 0.000 0.228 107 L C 1.142 178.041 176.870 0.047 0.000 1.133 107 L CA -0.114 54.754 54.840 0.046 0.000 0.880 107 L CB -0.143 41.929 42.059 0.022 0.000 1.033 107 L HN 0.145 nan 8.230 nan 0.000 0.450 108 L N 0.244 121.482 121.223 0.025 0.000 4.367 108 L HA -0.315 4.019 4.340 -0.010 0.000 0.424 108 L C 1.185 177.963 176.870 -0.153 0.000 1.152 108 L CA 0.403 55.212 54.840 -0.052 0.000 0.974 108 L CB -2.479 39.562 42.059 -0.029 0.000 2.012 108 L HN 0.559 nan 8.230 nan 0.000 0.922 109 G N -0.982 107.734 108.800 -0.140 0.000 2.148 109 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.254 109 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.254 109 G C 0.591 175.288 174.900 -0.340 0.000 0.981 109 G CA 0.518 45.495 45.100 -0.205 0.000 0.670 109 G HN 0.424 nan 8.290 nan 0.000 0.528 110 L N -2.193 118.812 121.223 -0.363 0.000 2.609 110 L HA 0.496 4.830 4.340 -0.010 0.000 0.230 110 L C 0.596 177.007 176.870 -0.765 0.000 1.064 110 L CA 0.202 54.637 54.840 -0.674 0.000 0.873 110 L CB 0.255 41.815 42.059 -0.831 0.000 1.139 110 L HN 0.150 nan 8.230 nan 0.000 0.490 111 F N -0.352 119.464 119.950 -0.223 0.000 2.577 111 F HA 0.655 5.177 4.527 -0.009 0.000 0.318 111 F C 0.309 176.018 175.800 -0.151 0.000 1.065 111 F CA -1.112 56.775 58.000 -0.190 0.000 0.929 111 F CB 1.252 40.114 39.000 -0.230 0.000 1.237 111 F HN -0.304 nan 8.300 nan 0.000 0.468 112 A N 2.512 125.380 122.820 0.080 0.000 2.331 112 A HA 0.542 4.856 4.320 -0.010 0.000 0.283 112 A C -1.979 175.616 177.584 0.018 0.000 1.142 112 A CA -1.456 50.594 52.037 0.023 0.000 0.812 112 A CB 0.453 19.457 19.000 0.007 0.000 1.074 112 A HN 0.588 nan 8.150 nan 0.000 0.497 113 P HA -0.206 nan 4.420 nan 0.000 0.216 113 P C 1.651 178.951 177.300 -0.000 0.000 1.157 113 P CA 2.293 65.397 63.100 0.007 0.000 0.880 113 P CB 0.152 31.868 31.700 0.026 0.000 0.791 114 G N -1.730 107.072 108.800 0.005 0.000 2.471 114 G HA2 -0.160 3.794 3.960 -0.010 0.000 0.219 114 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.219 114 G C 1.023 175.919 174.900 -0.006 0.000 1.125 114 G CA 1.531 46.633 45.100 0.003 0.000 0.775 114 G HN 0.433 nan 8.290 nan 0.000 0.548 115 T N -3.532 111.017 114.554 -0.009 0.000 3.170 115 T HA 0.587 4.931 4.350 -0.010 0.000 0.288 115 T C 2.002 176.678 174.700 -0.040 0.000 0.992 115 T CA 0.835 62.929 62.100 -0.011 0.000 0.909 115 T CB 0.787 69.663 68.868 0.014 0.000 1.133 115 T HN 0.196 nan 8.240 nan 0.000 0.530 116 A N 2.023 124.780 122.820 -0.104 0.000 2.032 116 A HA -0.098 4.216 4.320 -0.010 0.000 0.221 116 A C 2.081 179.373 177.584 -0.487 0.000 1.165 116 A CA 1.229 53.078 52.037 -0.314 0.000 0.645 116 A CB -0.453 18.292 19.000 -0.425 0.000 0.807 116 A HN 0.637 nan 8.150 nan 0.000 0.453 117 Q N -1.082 118.551 119.800 -0.279 0.000 2.179 117 Q HA 0.108 4.442 4.340 -0.010 0.000 0.213 117 Q C -0.361 175.563 176.000 -0.127 0.000 0.833 117 Q CA -0.367 55.294 55.803 -0.237 0.000 0.990 117 Q CB 0.286 28.933 28.738 -0.151 0.000 1.132 117 Q HN 0.470 nan 8.270 nan 0.000 0.493 118 N N 1.464 120.111 118.700 -0.089 0.000 2.500 118 N HA 0.008 4.742 4.740 -0.010 0.000 0.236 118 N C 0.871 176.371 175.510 -0.018 0.000 1.022 118 N CA 0.198 53.226 53.050 -0.037 0.000 0.935 118 N CB 1.248 39.724 38.487 -0.017 0.000 1.147 118 N HN 0.139 nan 8.380 nan 0.000 0.512 119 T N -0.298 114.246 114.554 -0.016 0.000 2.881 119 T HA -0.094 4.250 4.350 -0.010 0.000 0.270 119 T C 1.452 176.167 174.700 0.024 0.000 1.068 119 T CA 1.099 63.203 62.100 0.007 0.000 1.131 119 T CB -0.102 68.769 68.868 0.005 0.000 0.871 119 T HN 0.280 nan 8.240 nan 0.000 0.479 120 S N 1.251 116.961 115.700 0.018 0.000 2.522 120 S HA 0.399 4.863 4.470 -0.010 0.000 0.227 120 S C 2.140 176.755 174.600 0.025 0.000 0.986 120 S CA 0.429 58.642 58.200 0.022 0.000 0.929 120 S CB -0.252 62.959 63.200 0.017 0.000 0.769 120 S HN 0.775 nan 8.310 nan 0.000 0.529 121 A N 1.294 124.130 122.820 0.026 0.000 2.267 121 A HA 0.266 4.580 4.320 -0.010 0.000 0.213 121 A C 0.608 178.216 177.584 0.038 0.000 1.192 121 A CA -0.141 51.913 52.037 0.028 0.000 0.851 121 A CB 0.196 19.209 19.000 0.022 0.000 0.881 121 A HN 0.324 nan 8.150 nan 0.000 0.494 122 N N -0.327 118.406 118.700 0.055 0.000 2.381 122 N HA 0.431 5.165 4.740 -0.010 0.000 0.294 122 N C -1.147 174.389 175.510 0.042 0.000 1.216 122 N CA -0.351 52.734 53.050 0.059 0.000 0.803 122 N CB 1.247 39.825 38.487 0.152 0.000 1.372 122 N HN 0.187 nan 8.380 nan 0.000 0.500 123 Q N 1.191 120.998 119.800 0.012 0.000 3.021 123 Q HA 0.451 4.785 4.340 -0.010 0.000 0.234 123 Q C -1.701 174.290 176.000 -0.014 0.000 0.930 123 Q CA -0.312 55.501 55.803 0.017 0.000 0.714 123 Q CB 1.818 30.571 28.738 0.025 0.000 1.325 123 Q HN 0.337 nan 8.270 nan 0.000 0.473 124 V N 2.645 122.554 119.914 -0.008 0.000 3.023 124 V HA 0.573 4.687 4.120 -0.010 0.000 0.294 124 V C -1.935 174.163 176.094 0.005 0.000 1.324 124 V CA -0.494 61.782 62.300 -0.039 0.000 0.979 124 V CB 2.281 33.989 31.823 -0.192 0.000 1.093 124 V HN 0.581 nan 8.190 nan 0.000 0.434 125 I N 5.345 125.915 120.570 0.000 0.000 2.436 125 I HA 0.882 5.046 4.170 -0.010 0.000 0.289 125 I C -0.011 176.116 176.117 0.018 0.000 1.010 125 I CA -0.459 60.861 61.300 0.033 0.000 1.098 125 I CB 1.888 39.916 38.000 0.047 0.000 1.266 125 I HN 0.906 nan 8.210 nan 0.000 0.434 126 A N 5.583 128.435 122.820 0.054 0.000 2.539 126 A HA 0.842 5.156 4.320 -0.010 0.000 0.296 126 A C -1.454 176.195 177.584 0.108 0.000 1.073 126 A CA -0.523 51.546 52.037 0.054 0.000 0.700 126 A CB 2.067 21.076 19.000 0.014 0.000 1.296 126 A HN 0.354 nan 8.150 nan 0.000 0.405 127 V N 2.435 122.453 119.914 0.174 0.000 2.350 127 V HA 0.397 4.511 4.120 -0.010 0.000 0.285 127 V C -0.150 175.962 176.094 0.029 0.000 1.014 127 V CA -0.354 62.025 62.300 0.131 0.000 0.831 127 V CB 1.077 33.095 31.823 0.325 0.000 1.000 127 V HN 1.005 nan 8.190 nan 0.000 0.433 128 E N 4.210 124.319 120.200 -0.151 0.000 2.214 128 E HA 0.665 5.009 4.350 -0.010 0.000 0.274 128 E C -1.581 174.699 176.600 -0.534 0.000 0.977 128 E CA -0.717 55.594 56.400 -0.148 0.000 0.827 128 E CB 1.781 31.469 29.700 -0.020 0.000 1.130 128 E HN 0.402 nan 8.360 nan 0.000 0.394 129 F N 1.653 121.535 119.950 -0.113 0.000 2.434 129 F HA 0.229 4.750 4.527 -0.010 0.000 0.367 129 F C -0.432 175.366 175.800 -0.003 0.000 1.093 129 F CA -0.921 56.905 58.000 -0.290 0.000 1.085 129 F CB 1.355 40.129 39.000 -0.378 0.000 1.322 129 F HN 0.444 nan 8.300 nan 0.000 0.452 130 D N 1.784 122.211 120.400 0.045 0.000 2.373 130 D HA 0.167 4.801 4.640 -0.010 0.000 0.227 130 D C 0.942 177.378 176.300 0.226 0.000 1.091 130 D CA -0.054 53.978 54.000 0.054 0.000 0.840 130 D CB 1.476 42.082 40.800 -0.323 0.000 1.060 130 D HN 0.557 nan 8.370 nan 0.000 0.502 131 T N 0.767 115.558 114.554 0.395 0.000 3.086 131 T HA 0.207 4.552 4.350 -0.010 0.000 0.250 131 T C 0.388 175.327 174.700 0.398 0.000 1.074 131 T CA -0.343 62.000 62.100 0.404 0.000 0.988 131 T CB -0.130 68.952 68.868 0.356 0.000 0.988 131 T HN 0.219 nan 8.240 nan 0.000 0.530 132 F N 2.726 122.803 119.950 0.212 0.000 2.539 132 F HA 0.523 5.044 4.527 -0.010 0.000 0.318 132 F C -0.877 174.980 175.800 0.094 0.000 1.135 132 F CA -1.757 56.260 58.000 0.028 0.000 0.915 132 F CB 1.600 40.602 39.000 0.005 0.000 1.176 132 F HN 0.185 nan 8.300 nan 0.000 0.440 133 Y N 3.373 123.405 120.300 -0.447 0.000 2.768 133 Y HA 0.672 5.216 4.550 -0.010 0.000 0.249 133 Y C 0.122 175.777 175.900 -0.409 0.000 1.146 133 Y CA -0.932 57.009 58.100 -0.264 0.000 1.171 133 Y CB -0.910 37.484 38.460 -0.109 0.000 1.249 133 Y HN 0.583 nan 8.280 nan 0.000 0.567 134 A N 1.890 124.185 122.820 -0.874 0.000 2.566 134 A HA 0.041 4.355 4.320 -0.010 0.000 0.245 134 A C 1.091 178.527 177.584 -0.246 0.000 1.056 134 A CA 0.009 51.745 52.037 -0.502 0.000 0.757 134 A CB 0.462 19.212 19.000 -0.416 0.000 0.979 134 A HN 0.560 nan 8.150 nan 0.000 0.508 135 Q N 1.523 121.216 119.800 -0.179 0.000 2.436 135 Q HA -0.134 4.200 4.340 -0.010 0.000 0.209 135 Q C 1.073 176.980 176.000 -0.155 0.000 0.965 135 Q CA 1.369 57.070 55.803 -0.170 0.000 0.910 135 Q CB -0.059 28.608 28.738 -0.117 0.000 0.980 135 Q HN 1.000 nan 8.270 nan 0.000 0.491 136 D N -0.231 120.102 120.400 -0.112 0.000 2.162 136 D HA -0.096 4.538 4.640 -0.010 0.000 0.203 136 D C 1.669 177.916 176.300 -0.088 0.000 0.967 136 D CA 1.522 55.476 54.000 -0.077 0.000 0.840 136 D CB -0.104 40.673 40.800 -0.037 0.000 0.972 136 D HN 0.195 nan 8.370 nan 0.000 0.482 137 S N -0.799 114.846 115.700 -0.092 0.000 2.514 137 S HA 0.088 4.552 4.470 -0.010 0.000 0.223 137 S C 0.960 175.364 174.600 -0.327 0.000 1.046 137 S CA -0.447 57.700 58.200 -0.090 0.000 0.914 137 S CB -0.209 63.014 63.200 0.038 0.000 0.807 137 S HN 0.100 nan 8.310 nan 0.000 0.497 138 N N 2.716 121.125 118.700 -0.486 0.000 3.040 138 N HA 0.143 4.877 4.740 -0.010 0.000 0.305 138 N C 0.543 175.331 175.510 -1.203 0.000 1.611 138 N CA 0.511 52.872 53.050 -1.148 0.000 1.049 138 N CB 1.061 39.267 38.487 -0.470 0.000 1.342 138 N HN 0.600 nan 8.380 nan 0.000 0.497 139 T N -2.310 111.635 114.554 -1.014 0.000 2.929 139 T HA -0.138 4.206 4.350 -0.010 0.000 0.271 139 T C 1.524 176.002 174.700 -0.369 0.000 1.085 139 T CA 0.678 62.483 62.100 -0.493 0.000 1.125 139 T CB -0.401 68.336 68.868 -0.217 0.000 0.874 139 T HN 0.621 nan 8.240 nan 0.000 0.494 140 W N 1.077 122.356 121.300 -0.036 0.000 2.905 140 W HA 0.460 5.115 4.660 -0.009 0.000 0.251 140 W C -0.386 176.078 176.519 -0.092 0.000 1.305 140 W CA -0.928 56.376 57.345 -0.068 0.000 1.465 140 W CB -0.344 29.065 29.460 -0.085 0.000 1.122 140 W HN -0.074 nan 8.180 nan 0.000 0.659 141 D N 2.868 123.089 120.400 -0.298 0.000 2.313 141 D HA 0.176 4.810 4.640 -0.010 0.000 0.247 141 D C -1.841 174.279 176.300 -0.300 0.000 1.094 141 D CA -1.829 52.067 54.000 -0.173 0.000 0.925 141 D CB 0.869 41.637 40.800 -0.053 0.000 1.188 141 D HN -0.141 nan 8.370 nan 0.000 0.430 142 P HA 0.091 nan 4.420 nan 0.000 0.274 142 P C -0.290 176.585 177.300 -0.709 0.000 1.246 142 P CA -0.476 62.220 63.100 -0.674 0.000 0.795 142 P CB 0.441 31.522 31.700 -1.031 0.000 1.006 143 N N 0.581 118.908 118.700 -0.621 0.000 3.259 143 N HA 0.172 4.906 4.740 -0.010 0.000 0.308 143 N C -0.760 174.359 175.510 -0.652 0.000 1.334 143 N CA -0.442 52.376 53.050 -0.387 0.000 1.202 143 N CB -1.029 37.406 38.487 -0.087 0.000 1.485 143 N HN 0.384 nan 8.380 nan 0.000 0.549 144 Y N -5.417 114.286 120.300 -0.994 0.000 2.687 144 Y HA 0.584 5.128 4.550 -0.010 0.000 0.338 144 Y C -3.288 172.238 175.900 -0.623 0.000 1.189 144 Y CA -2.947 54.514 58.100 -1.064 0.000 1.097 144 Y CB 0.035 38.278 38.460 -0.361 0.000 1.342 144 Y HN -0.158 nan 8.280 nan 0.000 0.461 145 P HA 0.214 nan 4.420 nan 0.000 0.269 145 P C -0.888 176.708 177.300 0.493 0.000 1.209 145 P CA 0.715 63.986 63.100 0.284 0.000 0.776 145 P CB 0.298 32.121 31.700 0.205 0.000 0.876 146 H N 0.088 119.440 119.070 0.469 0.000 3.003 146 H HA 0.484 5.034 4.556 -0.010 0.000 0.327 146 H C -1.352 174.097 175.328 0.202 0.000 1.353 146 H CA -0.908 55.369 56.048 0.382 0.000 1.142 146 H CB 0.400 30.297 29.762 0.225 0.000 1.864 146 H HN 0.168 nan 8.280 nan 0.000 0.529 147 I N 0.987 121.611 120.570 0.088 0.000 2.412 147 I HA 0.566 4.730 4.170 -0.010 0.000 0.296 147 I C 0.468 176.539 176.117 -0.076 0.000 0.987 147 I CA -0.368 60.739 61.300 -0.321 0.000 1.180 147 I CB 1.906 39.618 38.000 -0.480 0.000 1.340 147 I HN 0.784 nan 8.210 nan 0.000 0.455 148 G N 6.039 114.763 108.800 -0.126 0.000 2.619 148 G HA2 0.723 4.677 3.960 -0.010 0.000 0.296 148 G HA3 0.723 4.677 3.960 -0.010 0.000 0.296 148 G C -1.218 173.649 174.900 -0.056 0.000 1.334 148 G CA -0.539 44.558 45.100 -0.005 0.000 0.934 148 G HN 0.437 nan 8.290 nan 0.000 0.476 149 I N 1.463 122.007 120.570 -0.043 0.000 2.321 149 I HA 0.255 4.419 4.170 -0.010 0.000 0.291 149 I C -0.978 175.091 176.117 -0.079 0.000 0.998 149 I CA -0.691 60.586 61.300 -0.038 0.000 1.227 149 I CB 1.755 39.735 38.000 -0.032 0.000 1.368 149 I HN 0.209 nan 8.210 nan 0.000 0.466 150 D N 6.584 126.973 120.400 -0.018 0.000 2.303 150 D HA 0.371 5.005 4.640 -0.010 0.000 0.236 150 D C -0.602 175.714 176.300 0.027 0.000 1.068 150 D CA -0.144 53.855 54.000 -0.001 0.000 0.830 150 D CB 2.501 43.358 40.800 0.095 0.000 1.109 150 D HN 0.029 nan 8.370 nan 0.000 0.496 151 V N 4.056 123.963 119.914 -0.012 0.000 2.305 151 V HA 0.194 4.308 4.120 -0.010 0.000 0.275 151 V C 0.176 176.304 176.094 0.056 0.000 1.020 151 V CA -0.798 61.520 62.300 0.030 0.000 0.811 151 V CB 0.694 32.526 31.823 0.015 0.000 1.031 151 V HN 0.537 nan 8.190 nan 0.000 0.439 152 N N 1.673 120.453 118.700 0.134 0.000 2.753 152 N HA -0.178 4.556 4.740 -0.010 0.000 0.251 152 N C 0.047 175.650 175.510 0.156 0.000 1.097 152 N CA 1.638 54.796 53.050 0.179 0.000 0.786 152 N CB -0.744 37.795 38.487 0.087 0.000 1.137 152 N HN 0.812 nan 8.380 nan 0.000 0.566 153 S N -1.073 114.625 115.700 -0.004 0.000 2.537 153 S HA 0.507 4.971 4.470 -0.010 0.000 0.271 153 S C 0.373 174.437 174.600 -0.893 0.000 1.148 153 S CA -0.696 57.194 58.200 -0.516 0.000 0.868 153 S CB 1.053 64.077 63.200 -0.293 0.000 1.115 153 S HN 0.014 nan 8.310 nan 0.000 0.461 154 I N 2.852 122.559 120.570 -1.439 0.000 3.001 154 I HA 0.251 4.415 4.170 -0.010 0.000 0.268 154 I C 1.140 176.859 176.117 -0.664 0.000 1.267 154 I CA 0.725 61.326 61.300 -1.165 0.000 1.472 154 I CB -0.300 36.803 38.000 -1.496 0.000 1.089 154 I HN 0.619 nan 8.210 nan 0.000 0.468 155 R N 0.865 121.086 120.500 -0.466 0.000 2.235 155 R HA 0.261 4.595 4.340 -0.010 0.000 0.338 155 R C -0.134 176.087 176.300 -0.132 0.000 1.087 155 R CA -0.152 55.857 56.100 -0.152 0.000 0.948 155 R CB 0.252 30.512 30.300 -0.067 0.000 1.099 155 R HN 0.180 nan 8.270 nan 0.000 0.483 156 S N 2.608 118.262 115.700 -0.077 0.000 2.558 156 S HA -0.071 4.393 4.470 -0.010 0.000 0.293 156 S C 1.695 176.221 174.600 -0.124 0.000 1.292 156 S CA -0.217 57.931 58.200 -0.088 0.000 1.063 156 S CB 1.248 64.430 63.200 -0.031 0.000 0.831 156 S HN 0.619 nan 8.310 nan 0.000 0.499 157 V N -0.260 119.524 119.914 -0.217 0.000 2.871 157 V HA 0.252 4.366 4.120 -0.010 0.000 0.256 157 V C 0.493 176.461 176.094 -0.211 0.000 1.082 157 V CA 1.144 63.275 62.300 -0.281 0.000 1.105 157 V CB -0.681 30.762 31.823 -0.634 0.000 0.713 157 V HN 0.646 nan 8.190 nan 0.000 0.473 158 K N 0.575 120.872 120.400 -0.172 0.000 2.543 158 K HA 0.612 4.926 4.320 -0.010 0.000 0.255 158 K C -0.659 175.939 176.600 -0.004 0.000 0.934 158 K CA 0.383 56.645 56.287 -0.042 0.000 0.810 158 K CB 2.197 34.707 32.500 0.017 0.000 1.315 158 K HN 0.503 nan 8.250 nan 0.000 0.433 159 T N -0.948 113.631 114.554 0.042 0.000 2.883 159 T HA 0.753 5.097 4.350 -0.010 0.000 0.296 159 T C -1.409 173.379 174.700 0.146 0.000 1.117 159 T CA -0.860 61.292 62.100 0.088 0.000 1.006 159 T CB 1.612 70.514 68.868 0.055 0.000 1.191 159 T HN 0.386 nan 8.240 nan 0.000 0.508 160 V N 0.729 120.763 119.914 0.201 0.000 2.841 160 V HA 0.626 4.741 4.120 -0.010 0.000 0.310 160 V C -0.388 175.906 176.094 0.333 0.000 1.090 160 V CA -1.083 61.355 62.300 0.231 0.000 0.930 160 V CB 1.892 33.839 31.823 0.206 0.000 1.014 160 V HN 1.179 nan 8.190 nan 0.000 0.425 161 K N 4.341 124.907 120.400 0.277 0.000 2.436 161 K HA 0.166 4.480 4.320 -0.010 0.000 0.275 161 K C -1.274 175.559 176.600 0.388 0.000 0.999 161 K CA -0.056 56.386 56.287 0.258 0.000 0.980 161 K CB 0.557 32.963 32.500 -0.157 0.000 0.919 161 K HN 0.698 nan 8.250 nan 0.000 0.484 162 W N 3.520 124.893 121.300 0.121 0.000 3.031 162 W HA 0.340 4.994 4.660 -0.009 0.000 0.337 162 W C -1.620 174.922 176.519 0.039 0.000 1.187 162 W CA -0.752 56.538 57.345 -0.091 0.000 1.166 162 W CB 1.389 30.730 29.460 -0.198 0.000 1.437 162 W HN 0.504 nan 8.180 nan 0.000 0.551 163 D N 3.855 123.891 120.400 -0.607 0.000 2.308 163 D HA 0.212 4.846 4.640 -0.010 0.000 0.242 163 D C -0.605 175.103 176.300 -0.986 0.000 1.059 163 D CA -0.671 53.027 54.000 -0.504 0.000 0.830 163 D CB 1.923 42.680 40.800 -0.072 0.000 1.161 163 D HN 0.315 nan 8.370 nan 0.000 0.494 164 R N 2.399 122.424 120.500 -0.791 0.000 2.340 164 R HA 0.295 4.629 4.340 -0.010 0.000 0.300 164 R C -0.443 175.678 176.300 -0.298 0.000 1.069 164 R CA -0.358 55.349 56.100 -0.654 0.000 0.984 164 R CB 0.716 30.794 30.300 -0.371 0.000 1.003 164 R HN 0.340 nan 8.270 nan 0.000 0.459 165 R N 3.397 123.789 120.500 -0.179 0.000 2.422 165 R HA 0.098 4.432 4.340 -0.010 0.000 0.307 165 R C -1.206 175.054 176.300 -0.067 0.000 1.004 165 R CA -0.807 55.173 56.100 -0.201 0.000 0.882 165 R CB 1.420 31.437 30.300 -0.473 0.000 1.164 165 R HN 0.696 nan 8.270 nan 0.000 0.489 166 D N 1.052 121.422 120.400 -0.050 0.000 2.531 166 D HA 0.068 4.702 4.640 -0.010 0.000 0.239 166 D C 1.288 177.591 176.300 0.004 0.000 1.144 166 D CA 2.138 56.134 54.000 -0.006 0.000 0.869 166 D CB 0.558 41.351 40.800 -0.012 0.000 1.160 166 D HN 0.744 nan 8.370 nan 0.000 0.484 167 G N 2.706 111.528 108.800 0.037 0.000 2.189 167 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.267 167 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.267 167 G C 0.113 175.039 174.900 0.044 0.000 0.975 167 G CA 0.077 45.201 45.100 0.040 0.000 0.644 167 G HN 0.541 nan 8.290 nan 0.000 0.537 168 Q N 0.502 120.332 119.800 0.050 0.000 2.271 168 Q HA 0.562 4.897 4.340 -0.010 0.000 0.258 168 Q C 0.183 176.268 176.000 0.142 0.000 0.936 168 Q CA -0.140 55.707 55.803 0.074 0.000 0.909 168 Q CB 1.719 30.453 28.738 -0.007 0.000 1.253 168 Q HN 0.278 nan 8.270 nan 0.000 0.440 169 S N 2.234 117.994 115.700 0.100 0.000 2.549 169 S HA 0.317 4.782 4.470 -0.010 0.000 0.279 169 S C -0.519 174.059 174.600 -0.037 0.000 1.321 169 S CA -0.539 57.666 58.200 0.009 0.000 1.054 169 S CB 0.141 63.350 63.200 0.016 0.000 0.899 169 S HN 0.441 nan 8.310 nan 0.000 0.497 170 L N 5.263 126.260 121.223 -0.376 0.000 2.296 170 L HA 0.599 4.933 4.340 -0.010 0.000 0.286 170 L C -0.454 176.130 176.870 -0.475 0.000 1.023 170 L CA -0.332 54.172 54.840 -0.561 0.000 0.812 170 L CB 1.500 43.013 42.059 -0.910 0.000 1.223 170 L HN 0.734 nan 8.230 nan 0.000 0.421 171 N N 3.585 122.106 118.700 -0.299 0.000 2.426 171 N HA 0.587 5.321 4.740 -0.010 0.000 0.275 171 N C -1.528 173.813 175.510 -0.282 0.000 1.019 171 N CA -0.295 52.619 53.050 -0.226 0.000 0.941 171 N CB 1.327 39.748 38.487 -0.112 0.000 1.123 171 N HN 0.380 nan 8.380 nan 0.000 0.486 172 V N 3.341 122.997 119.914 -0.431 0.000 2.656 172 V HA 0.529 4.643 4.120 -0.010 0.000 0.307 172 V C -0.785 175.040 176.094 -0.449 0.000 1.051 172 V CA -0.931 61.066 62.300 -0.506 0.000 0.893 172 V CB 1.539 32.795 31.823 -0.945 0.000 0.999 172 V HN 0.554 nan 8.190 nan 0.000 0.426 173 L N 5.312 126.411 121.223 -0.207 0.000 2.349 173 L HA 0.778 5.113 4.340 -0.010 0.000 0.278 173 L C -0.833 176.027 176.870 -0.016 0.000 0.996 173 L CA -0.088 54.691 54.840 -0.100 0.000 0.825 173 L CB 1.836 43.864 42.059 -0.051 0.000 1.243 173 L HN 0.465 nan 8.230 nan 0.000 0.412 174 V N 3.747 123.689 119.914 0.047 0.000 2.448 174 V HA 0.746 4.860 4.120 -0.010 0.000 0.295 174 V C -0.105 176.058 176.094 0.114 0.000 1.025 174 V CA -0.217 62.170 62.300 0.146 0.000 0.859 174 V CB 1.916 33.901 31.823 0.271 0.000 0.988 174 V HN 0.893 nan 8.190 nan 0.000 0.431 175 T N 1.724 116.302 114.554 0.040 0.000 2.900 175 T HA 0.770 5.114 4.350 -0.010 0.000 0.295 175 T C -1.160 173.426 174.700 -0.190 0.000 1.044 175 T CA -0.604 61.435 62.100 -0.101 0.000 0.995 175 T CB 2.098 70.907 68.868 -0.099 0.000 1.072 175 T HN 0.382 nan 8.240 nan 0.000 0.473 176 F N 2.740 122.293 119.950 -0.661 0.000 2.518 176 F HA 0.609 5.130 4.527 -0.010 0.000 0.323 176 F C -0.863 174.702 175.800 -0.392 0.000 1.129 176 F CA -1.104 56.525 58.000 -0.618 0.000 0.920 176 F CB 1.749 40.087 39.000 -1.103 0.000 1.160 176 F HN 0.702 nan 8.300 nan 0.000 0.440 177 N N 8.207 126.306 118.700 -1.002 0.000 2.476 177 N HA 0.356 5.090 4.740 -0.010 0.000 0.257 177 N C -2.152 172.780 175.510 -0.962 0.000 0.970 177 N CA -2.491 50.132 53.050 -0.712 0.000 0.938 177 N CB 2.214 40.446 38.487 -0.425 0.000 1.144 177 N HN 0.338 nan 8.380 nan 0.000 0.500 178 P HA -0.087 nan 4.420 nan 0.000 0.223 178 P C 1.208 178.372 177.300 -0.226 0.000 1.151 178 P CA 0.703 63.601 63.100 -0.337 0.000 0.787 178 P CB 0.571 32.256 31.700 -0.024 0.000 0.788 179 S N -0.032 115.538 115.700 -0.218 0.000 2.356 179 S HA -0.097 4.367 4.470 -0.010 0.000 0.223 179 S C 1.863 176.369 174.600 -0.157 0.000 1.032 179 S CA 2.310 60.421 58.200 -0.150 0.000 1.005 179 S CB -0.905 62.216 63.200 -0.132 0.000 0.867 179 S HN 0.395 nan 8.310 nan 0.000 0.449 180 T N -2.260 112.165 114.554 -0.215 0.000 3.022 180 T HA 0.357 4.701 4.350 -0.010 0.000 0.250 180 T C 0.681 175.258 174.700 -0.205 0.000 1.060 180 T CA -0.042 61.948 62.100 -0.184 0.000 1.013 180 T CB -0.165 68.599 68.868 -0.173 0.000 0.982 180 T HN 0.463 nan 8.240 nan 0.000 0.508 181 R N 0.356 120.664 120.500 -0.321 0.000 3.875 181 R HA -0.143 4.191 4.340 -0.010 0.000 0.321 181 R C -0.585 175.619 176.300 -0.160 0.000 1.196 181 R CA 0.638 56.592 56.100 -0.244 0.000 0.868 181 R CB -2.370 27.917 30.300 -0.021 0.000 1.333 181 R HN 0.510 nan 8.270 nan 0.000 0.522 182 N N 1.113 119.636 118.700 -0.294 0.000 2.434 182 N HA 0.282 5.016 4.740 -0.010 0.000 0.272 182 N C -0.975 174.505 175.510 -0.051 0.000 1.040 182 N CA -0.475 52.501 53.050 -0.124 0.000 0.956 182 N CB 0.940 39.351 38.487 -0.126 0.000 1.108 182 N HN 0.178 nan 8.380 nan 0.000 0.481 183 L N 3.131 124.466 121.223 0.187 0.000 2.262 183 L HA 0.496 4.830 4.340 -0.010 0.000 0.288 183 L C -0.781 176.188 176.870 0.165 0.000 1.035 183 L CA -0.381 54.627 54.840 0.281 0.000 0.820 183 L CB 0.711 43.005 42.059 0.390 0.000 1.204 183 L HN 0.555 nan 8.230 nan 0.000 0.424 184 D N 3.481 123.938 120.400 0.096 0.000 2.248 184 D HA 0.602 5.236 4.640 -0.010 0.000 0.246 184 D C -1.399 174.958 176.300 0.096 0.000 1.027 184 D CA -0.215 53.831 54.000 0.076 0.000 0.853 184 D CB 2.004 42.816 40.800 0.020 0.000 1.243 184 D HN 0.304 nan 8.370 nan 0.000 0.462 185 V N 3.423 123.397 119.914 0.098 0.000 2.531 185 V HA 0.509 4.623 4.120 -0.010 0.000 0.301 185 V C -0.536 175.610 176.094 0.087 0.000 1.034 185 V CA -0.800 61.564 62.300 0.107 0.000 0.865 185 V CB 1.820 33.713 31.823 0.116 0.000 0.995 185 V HN 0.463 nan 8.190 nan 0.000 0.424 186 V N 3.781 123.736 119.914 0.068 0.000 2.483 186 V HA 0.870 4.984 4.120 -0.010 0.000 0.297 186 V C 0.057 176.183 176.094 0.053 0.000 1.027 186 V CA -0.400 61.938 62.300 0.062 0.000 0.855 186 V CB 1.789 33.628 31.823 0.026 0.000 0.995 186 V HN 1.015 nan 8.190 nan 0.000 0.424 187 A N 3.573 126.460 122.820 0.112 0.000 2.371 187 A HA 0.953 5.267 4.320 -0.010 0.000 0.311 187 A C -0.298 177.355 177.584 0.114 0.000 1.068 187 A CA -0.519 51.565 52.037 0.079 0.000 0.744 187 A CB 1.762 20.845 19.000 0.139 0.000 1.239 187 A HN 0.702 nan 8.150 nan 0.000 0.435 188 T N 1.329 115.870 114.554 -0.021 0.000 2.912 188 T HA 0.541 4.885 4.350 -0.010 0.000 0.299 188 T C -1.034 173.621 174.700 -0.076 0.000 1.052 188 T CA -0.150 61.951 62.100 0.001 0.000 0.996 188 T CB 0.799 69.671 68.868 0.008 0.000 1.070 188 T HN 0.460 nan 8.240 nan 0.000 0.465 189 Y N 0.929 121.315 120.300 0.143 0.000 2.392 189 Y HA 0.287 4.831 4.550 -0.010 0.000 0.323 189 Y C 2.219 178.147 175.900 0.047 0.000 1.291 189 Y CA -0.445 57.713 58.100 0.096 0.000 1.345 189 Y CB 1.100 39.636 38.460 0.126 0.000 1.320 189 Y HN 0.799 nan 8.280 nan 0.000 0.518 190 S N -0.844 114.991 115.700 0.226 0.000 2.442 190 S HA -0.206 4.258 4.470 -0.010 0.000 0.236 190 S C 1.011 175.665 174.600 0.091 0.000 1.007 190 S CA 1.527 59.797 58.200 0.116 0.000 0.965 190 S CB -0.460 62.792 63.200 0.087 0.000 0.773 190 S HN 0.826 nan 8.310 nan 0.000 0.504 191 D N 0.243 120.707 120.400 0.108 0.000 2.349 191 D HA 0.251 4.885 4.640 -0.010 0.000 0.224 191 D C 1.425 177.760 176.300 0.059 0.000 1.029 191 D CA 0.644 54.683 54.000 0.065 0.000 0.879 191 D CB -0.620 40.206 40.800 0.044 0.000 0.906 191 D HN 0.615 nan 8.370 nan 0.000 0.528 192 G N -0.615 108.232 108.800 0.077 0.000 2.176 192 G HA2 -0.249 3.706 3.960 -0.010 0.000 0.232 192 G HA3 -0.249 3.706 3.960 -0.010 0.000 0.232 192 G C 0.376 175.297 174.900 0.036 0.000 0.986 192 G CA 0.129 45.257 45.100 0.046 0.000 0.643 192 G HN 0.425 nan 8.290 nan 0.000 0.522 193 T N 1.611 116.213 114.554 0.080 0.000 2.853 193 T HA 0.438 4.782 4.350 -0.010 0.000 0.298 193 T C 0.431 175.093 174.700 -0.063 0.000 0.978 193 T CA 0.543 62.652 62.100 0.016 0.000 1.152 193 T CB 1.228 70.181 68.868 0.141 0.000 0.914 193 T HN 0.586 nan 8.240 nan 0.000 0.539 194 R N 2.300 122.645 120.500 -0.258 0.000 2.740 194 R HA 0.528 4.862 4.340 -0.010 0.000 0.282 194 R C -1.684 174.349 176.300 -0.445 0.000 0.969 194 R CA -0.744 55.225 56.100 -0.218 0.000 0.918 194 R CB 1.183 31.433 30.300 -0.082 0.000 1.175 194 R HN 0.604 nan 8.270 nan 0.000 0.464 195 Y N 0.878 121.240 120.300 0.104 0.000 2.477 195 Y HA 0.403 4.947 4.550 -0.010 0.000 0.347 195 Y C -0.522 175.423 175.900 0.075 0.000 0.981 195 Y CA -0.826 57.346 58.100 0.121 0.000 1.033 195 Y CB 2.505 41.079 38.460 0.189 0.000 1.245 195 Y HN 0.470 nan 8.280 nan 0.000 0.455 196 E N 1.677 122.000 120.200 0.205 0.000 2.314 196 E HA 0.709 5.053 4.350 -0.010 0.000 0.272 196 E C -1.717 174.957 176.600 0.123 0.000 0.884 196 E CA -1.097 55.382 56.400 0.132 0.000 0.753 196 E CB 3.494 33.243 29.700 0.082 0.000 1.213 196 E HN 0.343 nan 8.360 nan 0.000 0.432 197 V N 1.466 121.442 119.914 0.104 0.000 2.969 197 V HA 0.689 4.803 4.120 -0.010 0.000 0.304 197 V C -1.601 174.557 176.094 0.106 0.000 1.192 197 V CA -0.244 62.116 62.300 0.101 0.000 0.962 197 V CB 2.124 33.999 31.823 0.087 0.000 1.045 197 V HN 0.868 nan 8.190 nan 0.000 0.428 198 S N 5.320 121.094 115.700 0.123 0.000 2.618 198 S HA 0.870 5.334 4.470 -0.010 0.000 0.277 198 S C -1.378 173.360 174.600 0.231 0.000 1.138 198 S CA -0.679 57.608 58.200 0.145 0.000 0.844 198 S CB 2.044 65.298 63.200 0.089 0.000 1.127 198 S HN 1.509 nan 8.310 nan 0.000 0.474 199 Y N 0.035 120.375 120.300 0.067 0.000 2.552 199 Y HA 0.504 5.047 4.550 -0.010 0.000 0.337 199 Y C -1.161 174.787 175.900 0.080 0.000 1.094 199 Y CA -0.523 57.617 58.100 0.067 0.000 1.028 199 Y CB 1.609 40.114 38.460 0.075 0.000 1.321 199 Y HN 0.970 nan 8.280 nan 0.000 0.456 200 E N 4.404 124.276 120.200 -0.546 0.000 2.200 200 E HA 0.550 4.894 4.350 -0.010 0.000 0.283 200 E C -1.915 174.446 176.600 -0.398 0.000 1.015 200 E CA -0.531 55.660 56.400 -0.348 0.000 0.819 200 E CB 1.533 31.050 29.700 -0.305 0.000 1.081 200 E HN 0.511 nan 8.360 nan 0.000 0.397 201 V N 4.458 124.382 119.914 0.016 0.000 2.851 201 V HA 0.192 4.306 4.120 -0.010 0.000 0.307 201 V C -1.589 174.605 176.094 0.167 0.000 1.129 201 V CA -0.872 61.500 62.300 0.119 0.000 0.932 201 V CB 2.127 34.122 31.823 0.286 0.000 1.024 201 V HN 0.766 nan 8.190 nan 0.000 0.426 202 D N 4.634 125.075 120.400 0.067 0.000 2.441 202 D HA 0.185 4.819 4.640 -0.010 0.000 0.221 202 D C 1.228 177.490 176.300 -0.064 0.000 1.156 202 D CA 0.380 54.394 54.000 0.023 0.000 0.896 202 D CB 1.653 42.428 40.800 -0.042 0.000 1.028 202 D HN 0.620 nan 8.370 nan 0.000 0.509 203 V N 3.072 122.917 119.914 -0.115 0.000 2.568 203 V HA -0.208 3.906 4.120 -0.010 0.000 0.253 203 V C 2.027 177.944 176.094 -0.296 0.000 1.072 203 V CA 1.132 63.310 62.300 -0.203 0.000 1.084 203 V CB -0.613 31.020 31.823 -0.316 0.000 0.676 203 V HN 0.374 nan 8.190 nan 0.000 0.469 204 R N 1.903 122.077 120.500 -0.545 0.000 2.152 204 R HA -0.073 4.261 4.340 -0.010 0.000 0.232 204 R C 2.386 178.333 176.300 -0.589 0.000 1.117 204 R CA 1.620 57.041 56.100 -1.133 0.000 0.981 204 R CB -0.486 29.049 30.300 -1.274 0.000 0.870 204 R HN 0.815 nan 8.270 nan 0.000 0.451 205 S N -1.077 114.450 115.700 -0.288 0.000 2.575 205 S HA 0.100 4.564 4.470 -0.010 0.000 0.215 205 S C 1.489 176.067 174.600 -0.036 0.000 0.966 205 S CA -0.155 57.968 58.200 -0.128 0.000 0.911 205 S CB 0.695 63.842 63.200 -0.088 0.000 0.780 205 S HN 0.013 nan 8.310 nan 0.000 0.514 206 V N 0.310 120.209 119.914 -0.025 0.000 3.219 206 V HA 0.450 4.564 4.120 -0.010 0.000 0.240 206 V C 0.362 176.499 176.094 0.072 0.000 1.222 206 V CA 0.362 62.679 62.300 0.028 0.000 1.181 206 V CB 0.075 31.913 31.823 0.025 0.000 0.941 206 V HN 0.387 nan 8.190 nan 0.000 0.471 207 L N 1.272 122.565 121.223 0.116 0.000 2.323 207 L HA 0.540 4.874 4.340 -0.010 0.000 0.265 207 L C -2.503 174.610 176.870 0.404 0.000 1.012 207 L CA -1.926 53.030 54.840 0.193 0.000 0.820 207 L CB 2.303 44.452 42.059 0.149 0.000 1.334 207 L HN -0.003 nan 8.230 nan 0.000 0.427 208 P HA 0.122 nan 4.420 nan 0.000 0.275 208 P C -0.220 177.121 177.300 0.068 0.000 1.266 208 P CA -0.294 62.948 63.100 0.237 0.000 0.793 208 P CB 0.837 32.609 31.700 0.120 0.000 1.074 209 E N -0.578 119.359 120.200 -0.439 0.000 2.110 209 E HA -0.134 4.210 4.350 -0.010 0.000 0.193 209 E C -0.096 176.261 176.600 -0.405 0.000 0.988 209 E CA 1.402 57.259 56.400 -0.905 0.000 0.804 209 E CB -0.093 29.080 29.700 -0.877 0.000 0.745 209 E HN 0.466 nan 8.360 nan 0.000 0.458 210 W N 0.654 121.876 121.300 -0.130 0.000 2.529 210 W HA 0.387 5.044 4.660 -0.005 0.000 0.321 210 W C -0.298 176.194 176.519 -0.045 0.000 1.047 210 W CA -0.775 56.529 57.345 -0.067 0.000 1.216 210 W CB 1.334 30.715 29.460 -0.131 0.000 1.357 210 W HN -0.250 nan 8.180 nan 0.000 0.489 211 V N 0.214 120.243 119.914 0.191 0.000 3.182 211 V HA 0.704 4.818 4.120 -0.010 0.000 0.308 211 V C -0.714 175.395 176.094 0.025 0.000 1.240 211 V CA -1.844 60.495 62.300 0.066 0.000 1.063 211 V CB 2.167 33.986 31.823 -0.007 0.000 1.076 211 V HN 0.570 nan 8.190 nan 0.000 0.446 212 R N 0.084 120.537 120.500 -0.078 0.000 2.803 212 R HA 0.871 5.205 4.340 -0.010 0.000 0.276 212 R C -1.157 174.956 176.300 -0.313 0.000 0.978 212 R CA -0.609 55.415 56.100 -0.127 0.000 0.939 212 R CB 2.318 32.546 30.300 -0.120 0.000 1.179 212 R HN 1.001 nan 8.270 nan 0.000 0.472 213 V N -1.316 118.413 119.914 -0.308 0.000 2.864 213 V HA 1.022 5.136 4.120 -0.010 0.000 0.314 213 V C 0.020 175.843 176.094 -0.451 0.000 1.073 213 V CA -0.332 61.663 62.300 -0.508 0.000 0.956 213 V CB 1.643 33.234 31.823 -0.386 0.000 1.023 213 V HN 0.958 nan 8.190 nan 0.000 0.435 214 G N 1.635 109.848 108.800 -0.979 0.000 2.435 214 G HA2 0.642 4.596 3.960 -0.010 0.000 0.296 214 G HA3 0.642 4.596 3.960 -0.010 0.000 0.296 214 G C -2.081 172.165 174.900 -1.090 0.000 1.240 214 G CA -0.643 43.954 45.100 -0.838 0.000 0.872 214 G HN 0.732 nan 8.290 nan 0.000 0.480 215 F N -0.151 119.617 119.950 -0.302 0.000 2.599 215 F HA 0.825 5.345 4.527 -0.011 0.000 0.311 215 F C 0.349 176.181 175.800 0.053 0.000 1.076 215 F CA -0.712 57.213 58.000 -0.126 0.000 0.937 215 F CB 2.715 41.483 39.000 -0.387 0.000 1.282 215 F HN 0.538 nan 8.300 nan 0.000 0.460 216 S N 1.127 116.894 115.700 0.111 0.000 2.549 216 S HA 0.951 5.415 4.470 -0.010 0.000 0.280 216 S C -1.441 173.063 174.600 -0.160 0.000 1.109 216 S CA -0.260 57.873 58.200 -0.112 0.000 0.905 216 S CB 1.577 64.519 63.200 -0.429 0.000 1.081 216 S HN 1.093 nan 8.310 nan 0.000 0.477 217 A N 1.649 124.337 122.820 -0.220 0.000 2.612 217 A HA 0.987 5.301 4.320 -0.010 0.000 0.293 217 A C -0.977 176.402 177.584 -0.341 0.000 1.075 217 A CA -0.171 51.637 52.037 -0.382 0.000 0.680 217 A CB 1.150 19.799 19.000 -0.584 0.000 1.279 217 A HN 1.747 nan 8.150 nan 0.000 0.411 218 A N -0.033 122.556 122.820 -0.385 0.000 2.609 218 A HA 0.899 5.213 4.320 -0.010 0.000 0.291 218 A C -0.713 176.835 177.584 -0.060 0.000 1.096 218 A CA -0.283 51.651 52.037 -0.172 0.000 0.684 218 A CB 1.379 20.320 19.000 -0.098 0.000 1.282 218 A HN 1.525 nan 8.150 nan 0.000 0.412 219 S N -0.533 115.186 115.700 0.032 0.000 2.614 219 S HA 0.651 5.115 4.470 -0.010 0.000 0.288 219 S C 0.559 175.180 174.600 0.036 0.000 1.137 219 S CA -0.001 58.258 58.200 0.098 0.000 0.992 219 S CB 1.679 65.003 63.200 0.205 0.000 1.026 219 S HN 1.410 nan 8.310 nan 0.000 0.486 220 G N 1.359 110.145 108.800 -0.023 0.000 3.380 220 G HA2 0.220 4.174 3.960 -0.010 0.000 0.188 220 G HA3 0.220 4.174 3.960 -0.010 0.000 0.188 220 G C 0.628 175.518 174.900 -0.017 0.000 1.892 220 G CA -0.070 45.007 45.100 -0.039 0.000 0.912 220 G HN 0.655 nan 8.290 nan 0.000 0.609 221 E N -0.023 120.133 120.200 -0.074 0.000 2.152 221 E HA 0.016 4.360 4.350 -0.010 0.000 0.192 221 E C 0.601 177.207 176.600 0.010 0.000 0.983 221 E CA 0.512 56.902 56.400 -0.016 0.000 0.818 221 E CB 0.155 29.827 29.700 -0.047 0.000 0.758 221 E HN 0.240 nan 8.360 nan 0.000 0.467 222 Q N -0.380 119.308 119.800 -0.187 0.000 2.214 222 Q HA 0.345 4.680 4.340 -0.010 0.000 0.251 222 Q C -0.996 174.903 176.000 -0.169 0.000 0.936 222 Q CA -0.358 55.255 55.803 -0.316 0.000 0.894 222 Q CB 0.998 29.479 28.738 -0.428 0.000 1.252 222 Q HN 0.095 nan 8.270 nan 0.000 0.448 223 Y N -2.141 118.134 120.300 -0.041 0.000 2.655 223 Y HA 0.729 5.273 4.550 -0.010 0.000 0.336 223 Y C -1.135 174.764 175.900 -0.001 0.000 1.154 223 Y CA -1.314 56.786 58.100 -0.001 0.000 1.055 223 Y CB 1.408 39.869 38.460 0.001 0.000 1.295 223 Y HN 0.605 nan 8.280 nan 0.000 0.465 224 Q N -0.681 119.227 119.800 0.180 0.000 2.721 224 Q HA 0.450 4.784 4.340 -0.010 0.000 0.282 224 Q C -1.615 174.331 176.000 -0.090 0.000 0.932 224 Q CA -0.955 54.858 55.803 0.017 0.000 0.816 224 Q CB 1.805 30.477 28.738 -0.110 0.000 1.506 224 Q HN 0.907 nan 8.270 nan 0.000 0.399 225 T N -0.952 113.558 114.554 -0.074 0.000 2.899 225 T HA 0.437 4.781 4.350 -0.010 0.000 0.295 225 T C -0.570 173.998 174.700 -0.220 0.000 1.033 225 T CA -0.167 61.907 62.100 -0.043 0.000 1.084 225 T CB 0.330 69.211 68.868 0.022 0.000 0.979 225 T HN 0.619 nan 8.240 nan 0.000 0.532 226 H N 0.207 119.317 119.070 0.067 0.000 2.791 226 H HA 0.396 4.946 4.556 -0.010 0.000 0.272 226 H C -0.472 174.868 175.328 0.020 0.000 1.188 226 H CA -0.553 55.526 56.048 0.051 0.000 1.436 226 H CB 0.740 30.498 29.762 -0.007 0.000 1.467 226 H HN 0.654 nan 8.280 nan 0.000 0.500 227 T N 3.705 118.347 114.554 0.146 0.000 2.753 227 T HA 0.186 4.530 4.350 -0.010 0.000 0.297 227 T C -0.074 174.679 174.700 0.088 0.000 0.981 227 T CA -0.620 61.535 62.100 0.091 0.000 0.956 227 T CB 0.538 69.466 68.868 0.099 0.000 0.936 227 T HN 0.207 nan 8.240 nan 0.000 0.463 228 L N 4.059 125.245 121.223 -0.062 0.000 2.260 228 L HA 0.370 4.704 4.340 -0.010 0.000 0.289 228 L C 0.943 177.832 176.870 0.031 0.000 1.057 228 L CA 0.287 55.044 54.840 -0.139 0.000 0.811 228 L CB 0.467 42.198 42.059 -0.547 0.000 1.184 228 L HN 0.623 nan 8.230 nan 0.000 0.429 229 E N 1.906 122.223 120.200 0.195 0.000 2.251 229 E HA 0.139 4.483 4.350 -0.010 0.000 0.194 229 E C -0.166 176.687 176.600 0.421 0.000 0.964 229 E CA 0.565 57.137 56.400 0.288 0.000 0.868 229 E CB 0.350 30.166 29.700 0.194 0.000 0.828 229 E HN 0.714 nan 8.360 nan 0.000 0.481 230 S N -0.700 115.271 115.700 0.451 0.000 2.565 230 S HA 0.530 4.994 4.470 -0.010 0.000 0.269 230 S C -2.115 172.840 174.600 0.591 0.000 1.153 230 S CA -1.074 57.374 58.200 0.414 0.000 0.835 230 S CB 1.673 65.024 63.200 0.251 0.000 1.122 230 S HN 0.211 nan 8.310 nan 0.000 0.462 231 W N 1.477 122.983 121.300 0.342 0.000 3.827 231 W HA 0.706 5.361 4.660 -0.008 0.000 0.307 231 W C -1.714 175.077 176.519 0.453 0.000 1.204 231 W CA -0.333 57.299 57.345 0.478 0.000 1.250 231 W CB 1.459 31.286 29.460 0.612 0.000 1.281 231 W HN 0.964 nan 8.180 nan 0.000 0.494 232 S N 5.615 121.543 115.700 0.380 0.000 2.526 232 S HA 0.861 5.325 4.470 -0.010 0.000 0.293 232 S C -1.879 172.606 174.600 -0.193 0.000 1.092 232 S CA -0.398 57.783 58.200 -0.032 0.000 0.980 232 S CB 0.824 64.038 63.200 0.024 0.000 1.048 232 S HN 0.451 nan 8.310 nan 0.000 0.483 233 F N 2.695 122.149 119.950 -0.827 0.000 2.591 233 F HA 0.674 5.194 4.527 -0.011 0.000 0.309 233 F C -0.697 174.708 175.800 -0.658 0.000 1.098 233 F CA -0.156 57.382 58.000 -0.771 0.000 0.937 233 F CB 2.116 40.340 39.000 -1.293 0.000 1.250 233 F HN 0.615 nan 8.300 nan 0.000 0.447 234 T N 1.397 115.323 114.554 -1.047 0.000 2.993 234 T HA 0.668 5.012 4.350 -0.010 0.000 0.312 234 T C -1.295 173.006 174.700 -0.666 0.000 1.115 234 T CA -0.782 60.944 62.100 -0.623 0.000 1.027 234 T CB 1.495 70.162 68.868 -0.335 0.000 1.116 234 T HN 0.738 nan 8.240 nan 0.000 0.464 235 S N 1.275 116.807 115.700 -0.279 0.000 2.541 235 S HA 0.791 5.255 4.470 -0.010 0.000 0.280 235 S C -1.246 173.366 174.600 0.020 0.000 1.112 235 S CA -0.462 57.704 58.200 -0.057 0.000 0.925 235 S CB 1.714 65.006 63.200 0.154 0.000 1.067 235 S HN 0.973 nan 8.310 nan 0.000 0.479 236 T N 4.358 118.937 114.554 0.040 0.000 3.011 236 T HA 0.386 4.731 4.350 -0.010 0.000 0.303 236 T C -0.692 174.027 174.700 0.032 0.000 0.997 236 T CA -0.526 61.589 62.100 0.026 0.000 1.007 236 T CB 0.871 69.739 68.868 -0.001 0.000 1.017 236 T HN 0.599 nan 8.240 nan 0.000 0.443 237 L N 3.896 125.123 121.223 0.007 0.000 2.410 237 L HA 0.454 4.788 4.340 -0.010 0.000 0.273 237 L C -0.448 176.420 176.870 -0.003 0.000 1.152 237 L CA -0.144 54.686 54.840 -0.016 0.000 0.855 237 L CB 0.305 42.309 42.059 -0.090 0.000 1.129 237 L HN 0.421 nan 8.230 nan 0.000 0.463 238 L N 3.341 124.569 121.223 0.008 0.000 2.388 238 L HA 0.530 4.865 4.340 -0.010 0.000 0.264 238 L C -0.194 176.679 176.870 0.004 0.000 0.998 238 L CA -0.856 53.985 54.840 0.001 0.000 0.817 238 L CB 1.553 43.608 42.059 -0.006 0.000 1.338 238 L HN 0.545 nan 8.230 nan 0.000 0.414 239 Y N 0.288 120.587 120.300 -0.001 0.000 2.327 239 Y HA 0.639 5.183 4.550 -0.010 0.000 0.336 239 Y C 0.075 175.971 175.900 -0.008 0.000 1.035 239 Y CA -0.525 57.576 58.100 0.002 0.000 1.165 239 Y CB 1.359 39.820 38.460 0.002 0.000 1.181 239 Y HN 0.633 nan 8.280 nan 0.000 0.494 240 T N 0.000 114.548 114.554 -0.010 0.000 3.816 240 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 240 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 240 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658