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 2wu2_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N 3.181 123.683 120.500 0.003 0.000 2.347 2 R HA 0.705 5.045 4.340 0.000 0.000 0.304 2 R C -1.553 174.732 176.300 -0.025 0.000 1.072 2 R CA -0.055 56.049 56.100 0.007 0.000 0.980 2 R CB 0.698 31.001 30.300 0.005 0.000 0.986 2 R HN 0.835 nan 8.270 nan 0.000 0.448 3 L N 3.907 125.119 121.223 -0.019 0.000 2.317 3 L HA 0.438 4.779 4.340 0.000 0.000 0.281 3 L C -0.156 176.583 176.870 -0.218 0.000 1.024 3 L CA -0.568 54.177 54.840 -0.159 0.000 0.810 3 L CB 1.922 43.898 42.059 -0.138 0.000 1.240 3 L HN 0.627 nan 8.230 nan 0.000 0.427 4 E N 2.667 122.627 120.200 -0.399 0.000 2.210 4 E HA 0.554 4.905 4.350 0.000 0.000 0.266 4 E C -1.574 174.759 176.600 -0.445 0.000 0.883 4 E CA -0.507 55.745 56.400 -0.246 0.000 0.761 4 E CB 2.286 31.927 29.700 -0.099 0.000 1.156 4 E HN 0.236 nan 8.360 nan 0.000 0.412 5 F N 0.631 120.633 119.950 0.088 0.000 2.546 5 F HA 0.389 4.916 4.527 0.001 0.000 0.320 5 F C 0.297 176.179 175.800 0.137 0.000 1.076 5 F CA -0.913 57.143 58.000 0.092 0.000 0.928 5 F CB 2.244 41.290 39.000 0.078 0.000 1.189 5 F HN 0.213 nan 8.300 nan 0.000 0.465 6 S N 3.663 119.538 115.700 0.293 0.000 2.640 6 S HA 0.744 5.214 4.470 0.000 0.000 0.320 6 S C -1.077 173.668 174.600 0.241 0.000 1.097 6 S CA -0.384 57.958 58.200 0.237 0.000 1.092 6 S CB 0.015 63.301 63.200 0.142 0.000 0.988 6 S HN 0.514 nan 8.310 nan 0.000 0.470 7 I N 4.766 125.505 120.570 0.282 0.000 2.465 7 I HA 0.316 4.486 4.170 0.000 0.000 0.291 7 I C -0.664 175.611 176.117 0.263 0.000 1.014 7 I CA -1.063 60.375 61.300 0.231 0.000 1.093 7 I CB 1.631 39.696 38.000 0.108 0.000 1.267 7 I HN 0.653 nan 8.210 nan 0.000 0.431 8 Y N 6.791 127.151 120.300 0.099 0.000 2.632 8 Y HA 0.163 4.713 4.550 0.000 0.000 0.329 8 Y C -0.052 175.921 175.900 0.123 0.000 1.174 8 Y CA 0.234 58.391 58.100 0.096 0.000 1.469 8 Y CB 0.260 38.757 38.460 0.063 0.000 1.242 8 Y HN 0.438 nan 8.280 nan 0.000 0.540 9 R N 5.608 126.108 120.500 0.001 0.000 2.670 9 R HA 0.413 4.754 4.340 0.000 0.000 0.289 9 R C -2.076 174.252 176.300 0.046 0.000 0.965 9 R CA -1.223 54.928 56.100 0.085 0.000 0.899 9 R CB 1.732 32.077 30.300 0.075 0.000 1.173 9 R HN 0.799 nan 8.270 nan 0.000 0.456 10 Y N 1.475 121.779 120.300 0.006 0.000 2.314 10 Y HA 0.272 4.822 4.550 0.000 0.000 0.317 10 Y C -1.746 174.177 175.900 0.038 0.000 1.234 10 Y CA -0.865 57.232 58.100 -0.005 0.000 1.111 10 Y CB 1.498 39.977 38.460 0.032 0.000 1.283 10 Y HN 0.606 nan 8.280 nan 0.000 0.418 11 N N 8.389 126.661 118.700 -0.712 0.000 2.504 11 N HA 0.428 5.169 4.740 0.000 0.000 0.280 11 N C -2.488 172.561 175.510 -0.769 0.000 1.052 11 N CA -2.491 50.216 53.050 -0.572 0.000 0.887 11 N CB 2.734 41.072 38.487 -0.248 0.000 1.323 11 N HN 0.380 nan 8.380 nan 0.000 0.509 12 P HA -0.058 nan 4.420 nan 0.000 0.219 12 P C -0.002 177.194 177.300 -0.173 0.000 1.146 12 P CA 1.095 63.973 63.100 -0.370 0.000 0.808 12 P CB 0.505 32.169 31.700 -0.060 0.000 0.779 13 D N -1.066 119.242 120.400 -0.154 0.000 2.349 13 D HA 0.041 4.681 4.640 0.000 0.000 0.224 13 D C 1.519 177.767 176.300 -0.086 0.000 1.029 13 D CA 0.364 54.312 54.000 -0.087 0.000 0.879 13 D CB 0.689 41.451 40.800 -0.064 0.000 0.906 13 D HN 0.138 nan 8.370 nan 0.000 0.528 14 V N -0.203 119.635 119.914 -0.126 0.000 3.141 14 V HA 0.020 4.141 4.120 0.000 0.000 0.225 14 V C 0.131 176.176 176.094 -0.082 0.000 1.352 14 V CA 0.153 62.398 62.300 -0.092 0.000 1.316 14 V CB 1.106 32.875 31.823 -0.090 0.000 1.126 14 V HN -0.053 nan 8.190 nan 0.000 0.493 15 D N 1.124 121.445 120.400 -0.132 0.000 2.210 15 D HA 0.175 4.815 4.640 0.000 0.000 0.249 15 D C 0.354 176.688 176.300 0.056 0.000 1.078 15 D CA -0.144 53.829 54.000 -0.044 0.000 0.875 15 D CB 2.132 42.913 40.800 -0.032 0.000 1.175 15 D HN 0.080 nan 8.370 nan 0.000 0.440 16 D N 0.786 121.229 120.400 0.071 0.000 2.103 16 D HA -0.025 4.616 4.640 0.000 0.000 0.199 16 D C 0.110 176.499 176.300 0.149 0.000 0.978 16 D CA 0.835 54.887 54.000 0.087 0.000 0.829 16 D CB 0.608 41.435 40.800 0.045 0.000 0.981 16 D HN 0.484 nan 8.370 nan 0.000 0.464 17 A N -0.097 122.808 122.820 0.142 0.000 2.566 17 A HA 0.600 4.920 4.320 0.000 0.000 0.292 17 A C -2.623 175.034 177.584 0.122 0.000 1.112 17 A CA -1.081 51.015 52.037 0.099 0.000 0.707 17 A CB 1.538 20.546 19.000 0.013 0.000 1.302 17 A HN -0.124 nan 8.150 nan 0.000 0.409 18 P HA 0.386 nan 4.420 nan 0.000 0.270 18 P C -0.869 176.296 177.300 -0.225 0.000 1.223 18 P CA 0.059 63.042 63.100 -0.196 0.000 0.785 18 P CB 0.485 31.826 31.700 -0.599 0.000 0.923 19 R N 0.325 120.660 120.500 -0.275 0.000 2.764 19 R HA 0.673 5.013 4.340 0.000 0.000 0.270 19 R C -0.887 175.322 176.300 -0.153 0.000 1.014 19 R CA -1.036 54.967 56.100 -0.161 0.000 0.904 19 R CB 0.899 31.158 30.300 -0.068 0.000 1.236 19 R HN 0.158 nan 8.270 nan 0.000 0.466 20 M N 1.726 121.295 119.600 -0.051 0.000 2.300 20 M HA 0.326 4.807 4.480 0.000 0.000 0.348 20 M C -0.573 175.754 176.300 0.045 0.000 1.151 20 M CA -0.332 54.985 55.300 0.028 0.000 1.046 20 M CB 1.361 33.996 32.600 0.059 0.000 1.647 20 M HN 0.708 nan 8.290 nan 0.000 0.451 21 Q N 1.755 121.618 119.800 0.105 0.000 2.340 21 Q HA 0.308 4.648 4.340 0.000 0.000 0.268 21 Q C -1.342 174.709 176.000 0.085 0.000 1.031 21 Q CA -0.686 55.146 55.803 0.047 0.000 0.804 21 Q CB 1.787 30.536 28.738 0.018 0.000 1.286 21 Q HN 0.532 nan 8.270 nan 0.000 0.448 22 D N 2.968 123.355 120.400 -0.021 0.000 2.424 22 D HA 0.158 4.799 4.640 0.000 0.000 0.244 22 D C -1.033 175.212 176.300 -0.092 0.000 1.134 22 D CA 0.922 54.939 54.000 0.028 0.000 0.881 22 D CB 0.369 41.170 40.800 0.001 0.000 1.191 22 D HN 0.378 nan 8.370 nan 0.000 0.445 23 Y N -0.175 120.213 120.300 0.148 0.000 2.576 23 Y HA 0.415 4.966 4.550 0.000 0.000 0.346 23 Y C 0.418 176.464 175.900 0.244 0.000 1.018 23 Y CA -0.725 57.475 58.100 0.168 0.000 1.050 23 Y CB 2.421 40.966 38.460 0.142 0.000 1.280 23 Y HN 0.075 nan 8.280 nan 0.000 0.474 24 T N 2.891 117.668 114.554 0.372 0.000 2.893 24 T HA 0.617 4.967 4.350 0.000 0.000 0.293 24 T C -2.010 172.860 174.700 0.283 0.000 1.027 24 T CA -0.538 61.731 62.100 0.281 0.000 0.988 24 T CB 1.500 70.453 68.868 0.143 0.000 1.043 24 T HN 0.356 nan 8.240 nan 0.000 0.461 25 L N 2.844 124.235 121.223 0.279 0.000 2.470 25 L HA 0.494 4.835 4.340 0.000 0.000 0.268 25 L C -0.859 176.096 176.870 0.143 0.000 0.964 25 L CA -0.547 54.427 54.840 0.222 0.000 0.839 25 L CB 1.912 44.161 42.059 0.316 0.000 1.276 25 L HN 0.458 nan 8.230 nan 0.000 0.403 26 E N 3.546 123.804 120.200 0.096 0.000 2.299 26 E HA 0.529 4.880 4.350 0.000 0.000 0.272 26 E C -0.458 176.179 176.600 0.062 0.000 1.043 26 E CA 0.012 56.451 56.400 0.064 0.000 0.895 26 E CB 1.358 31.087 29.700 0.048 0.000 1.011 26 E HN 0.653 nan 8.360 nan 0.000 0.432 27 A N 3.006 125.857 122.820 0.051 0.000 2.350 27 A HA 0.331 4.651 4.320 0.000 0.000 0.318 27 A C -0.389 177.212 177.584 0.029 0.000 1.132 27 A CA -0.769 51.295 52.037 0.045 0.000 0.811 27 A CB 1.071 20.099 19.000 0.048 0.000 1.313 27 A HN 0.435 nan 8.150 nan 0.000 0.454 28 D N 0.518 120.933 120.400 0.025 0.000 2.325 28 D HA 0.139 4.779 4.640 0.000 0.000 0.251 28 D C 1.149 177.457 176.300 0.013 0.000 1.196 28 D CA 0.247 54.257 54.000 0.017 0.000 0.866 28 D CB 0.721 41.530 40.800 0.016 0.000 1.101 28 D HN 0.598 nan 8.370 nan 0.000 0.476 29 E N 2.412 122.618 120.200 0.010 0.000 2.072 29 E HA -0.212 4.139 4.350 0.000 0.000 0.218 29 E C 0.870 177.473 176.600 0.005 0.000 1.051 29 E CA 1.486 57.890 56.400 0.006 0.000 0.880 29 E CB -0.123 29.580 29.700 0.005 0.000 0.783 29 E HN 0.578 nan 8.360 nan 0.000 0.473 30 G N 0.634 109.437 108.800 0.005 0.000 3.541 30 G HA2 0.106 4.067 3.960 0.000 0.000 0.253 30 G HA3 0.106 4.067 3.960 0.000 0.000 0.253 30 G C -0.179 174.724 174.900 0.005 0.000 1.017 30 G CA -0.164 44.938 45.100 0.004 0.000 1.832 30 G HN 0.043 nan 8.290 nan 0.000 0.649 31 R N 0.287 120.791 120.500 0.006 0.000 2.644 31 R HA 0.197 4.537 4.340 0.000 0.000 0.257 31 R C -2.634 173.671 176.300 0.009 0.000 1.082 31 R CA -0.648 55.456 56.100 0.007 0.000 0.927 31 R CB 1.660 31.966 30.300 0.009 0.000 1.258 31 R HN 0.141 nan 8.270 nan 0.000 0.459 32 D N 5.534 125.938 120.400 0.008 0.000 2.438 32 D HA 0.252 4.892 4.640 0.000 0.000 0.257 32 D C 0.268 176.574 176.300 0.010 0.000 1.148 32 D CA -0.489 53.516 54.000 0.008 0.000 0.902 32 D CB 0.768 41.570 40.800 0.004 0.000 1.062 32 D HN 0.508 nan 8.370 nan 0.000 0.518 33 M N 0.367 119.976 119.600 0.016 0.000 2.163 33 M HA 0.421 4.901 4.480 0.000 0.000 0.305 33 M C -0.087 176.220 176.300 0.012 0.000 1.166 33 M CA -0.447 54.861 55.300 0.014 0.000 1.132 33 M CB 0.907 33.519 32.600 0.020 0.000 1.413 33 M HN -0.029 nan 8.290 nan 0.000 0.478 34 M N 1.609 121.209 119.600 0.000 0.000 2.291 34 M HA 0.181 4.662 4.480 0.000 0.000 0.324 34 M C 0.820 177.110 176.300 -0.017 0.000 1.148 34 M CA -0.539 54.756 55.300 -0.009 0.000 1.104 34 M CB 0.893 33.482 32.600 -0.019 0.000 1.483 34 M HN 0.976 nan 8.290 nan 0.000 0.467 35 L N 2.541 123.752 121.223 -0.021 0.000 2.043 35 L HA -0.210 4.131 4.340 0.000 0.000 0.212 35 L C 1.911 178.696 176.870 -0.141 0.000 1.075 35 L CA 1.785 56.599 54.840 -0.043 0.000 0.752 35 L CB -0.760 41.276 42.059 -0.038 0.000 0.891 35 L HN 0.722 nan 8.230 nan 0.000 0.432 36 L N -0.298 120.841 121.223 -0.140 0.000 2.043 36 L HA -0.270 4.070 4.340 0.000 0.000 0.212 36 L C 2.103 178.884 176.870 -0.149 0.000 1.075 36 L CA 2.031 56.763 54.840 -0.181 0.000 0.752 36 L CB -1.051 40.949 42.059 -0.098 0.000 0.891 36 L HN 0.398 nan 8.230 nan 0.000 0.432 37 D N -0.406 119.944 120.400 -0.084 0.000 2.144 37 D HA -0.158 4.483 4.640 0.000 0.000 0.199 37 D C 2.148 178.399 176.300 -0.081 0.000 0.984 37 D CA 1.476 55.444 54.000 -0.052 0.000 0.834 37 D CB -0.123 40.664 40.800 -0.021 0.000 0.955 37 D HN 0.518 nan 8.370 nan 0.000 0.465 38 A N 0.808 123.559 122.820 -0.115 0.000 1.898 38 A HA -0.071 4.249 4.320 0.000 0.000 0.216 38 A C 2.418 179.802 177.584 -0.334 0.000 1.181 38 A CA 0.667 52.601 52.037 -0.171 0.000 0.620 38 A CB -0.699 18.232 19.000 -0.116 0.000 0.819 38 A HN 0.156 nan 8.150 nan 0.000 0.442 39 L N -0.558 120.410 121.223 -0.424 0.000 2.017 39 L HA -0.181 4.160 4.340 0.000 0.000 0.208 39 L C 2.467 179.191 176.870 -0.244 0.000 1.073 39 L CA 1.320 55.813 54.840 -0.579 0.000 0.745 39 L CB -0.526 40.883 42.059 -1.082 0.000 0.894 39 L HN 0.366 nan 8.230 nan 0.000 0.432 40 I N -0.604 119.915 120.570 -0.085 0.000 2.264 40 I HA -0.327 3.844 4.170 0.000 0.000 0.248 40 I C 2.592 178.735 176.117 0.043 0.000 1.111 40 I CA 1.359 62.729 61.300 0.117 0.000 1.382 40 I CB -0.238 37.814 38.000 0.088 0.000 1.060 40 I HN 0.371 nan 8.210 nan 0.000 0.418 41 Q N 0.230 120.014 119.800 -0.028 0.000 2.123 41 Q HA -0.103 4.238 4.340 0.000 0.000 0.199 41 Q C 2.397 178.384 176.000 -0.023 0.000 0.966 41 Q CA 1.079 56.872 55.803 -0.017 0.000 0.845 41 Q CB -0.023 28.705 28.738 -0.018 0.000 0.907 41 Q HN 0.528 nan 8.270 nan 0.000 0.439 42 L N 0.766 121.931 121.223 -0.097 0.000 2.083 42 L HA -0.204 4.136 4.340 0.000 0.000 0.209 42 L C 2.497 179.369 176.870 0.003 0.000 1.083 42 L CA 1.192 55.971 54.840 -0.102 0.000 0.752 42 L CB -0.360 41.474 42.059 -0.375 0.000 0.899 42 L HN 0.153 nan 8.230 nan 0.000 0.433 43 K N 0.457 120.885 120.400 0.046 0.000 2.148 43 K HA -0.174 4.146 4.320 0.000 0.000 0.204 43 K C 1.850 178.479 176.600 0.048 0.000 1.050 43 K CA 1.108 57.439 56.287 0.075 0.000 0.942 43 K CB 0.093 32.656 32.500 0.105 0.000 0.724 43 K HN 0.352 nan 8.250 nan 0.000 0.446 44 E N 0.184 120.409 120.200 0.042 0.000 2.209 44 E HA -0.210 4.141 4.350 0.000 0.000 0.196 44 E C 1.829 178.453 176.600 0.041 0.000 0.993 44 E CA 1.024 57.444 56.400 0.033 0.000 0.819 44 E CB 0.112 29.829 29.700 0.028 0.000 0.745 44 E HN 0.214 nan 8.360 nan 0.000 0.477 45 K N 0.348 120.783 120.400 0.058 0.000 2.244 45 K HA -0.050 4.270 4.320 0.000 0.000 0.200 45 K C 0.043 176.698 176.600 0.092 0.000 1.052 45 K CA 0.463 56.794 56.287 0.073 0.000 0.980 45 K CB 0.655 33.211 32.500 0.093 0.000 0.838 45 K HN -0.101 nan 8.250 nan 0.000 0.481 46 D N 0.558 121.031 120.400 0.122 0.000 2.408 46 D HA 0.207 4.847 4.640 0.000 0.000 0.261 46 D C -2.272 174.081 176.300 0.088 0.000 1.190 46 D CA -2.381 51.700 54.000 0.135 0.000 0.910 46 D CB 1.774 42.737 40.800 0.272 0.000 1.097 46 D HN -0.121 nan 8.370 nan 0.000 0.522 47 P HA -0.108 nan 4.420 nan 0.000 0.222 47 P C 1.196 178.499 177.300 0.004 0.000 1.147 47 P CA 0.818 63.928 63.100 0.017 0.000 0.790 47 P CB 0.195 31.899 31.700 0.007 0.000 0.780 48 S N -1.456 114.260 115.700 0.026 0.000 2.561 48 S HA -0.024 4.447 4.470 0.000 0.000 0.225 48 S C 0.785 175.402 174.600 0.028 0.000 0.977 48 S CA -0.130 58.080 58.200 0.018 0.000 0.926 48 S CB -1.096 62.120 63.200 0.027 0.000 0.769 48 S HN -0.007 nan 8.310 nan 0.000 0.533 49 L N 3.371 124.625 121.223 0.052 0.000 2.456 49 L HA 0.383 4.723 4.340 0.000 0.000 0.277 49 L C -0.560 176.301 176.870 -0.014 0.000 1.124 49 L CA 0.265 55.150 54.840 0.076 0.000 0.880 49 L CB 0.270 42.391 42.059 0.104 0.000 1.192 49 L HN 0.110 nan 8.230 nan 0.000 0.463 50 S N 6.257 121.959 115.700 0.004 0.000 2.451 50 S HA 0.820 5.290 4.470 0.000 0.000 0.301 50 S C -0.781 173.822 174.600 0.006 0.000 1.116 50 S CA -0.365 57.763 58.200 -0.121 0.000 1.093 50 S CB 0.755 63.921 63.200 -0.057 0.000 1.017 50 S HN 0.501 nan 8.310 nan 0.000 0.482 51 F N -0.467 119.472 119.950 -0.018 0.000 2.693 51 F HA 0.633 5.160 4.527 0.001 0.000 0.309 51 F C -0.812 174.975 175.800 -0.022 0.000 1.129 51 F CA -1.448 56.538 58.000 -0.024 0.000 0.948 51 F CB 1.010 39.981 39.000 -0.048 0.000 1.315 51 F HN 0.259 nan 8.300 nan 0.000 0.447 52 R N 1.953 122.578 120.500 0.208 0.000 2.486 52 R HA 0.783 5.123 4.340 0.000 0.000 0.286 52 R C -0.577 175.843 176.300 0.201 0.000 0.999 52 R CA -0.994 55.178 56.100 0.120 0.000 0.993 52 R CB 1.531 31.874 30.300 0.072 0.000 1.084 52 R HN 0.875 nan 8.270 nan 0.000 0.487 53 R N 0.113 120.690 120.500 0.130 0.000 2.709 53 R HA 0.301 4.641 4.340 0.000 0.000 0.270 53 R C -1.310 175.029 176.300 0.064 0.000 1.038 53 R CA -0.613 55.557 56.100 0.116 0.000 0.872 53 R CB 1.157 31.570 30.300 0.189 0.000 1.259 53 R HN 0.658 nan 8.270 nan 0.000 0.473 54 S N -0.368 115.359 115.700 0.045 0.000 5.084 54 S HA 0.011 4.481 4.470 0.000 0.000 0.156 54 S C 1.442 176.056 174.600 0.023 0.000 1.073 54 S CA 0.593 58.810 58.200 0.029 0.000 1.336 54 S CB -0.810 62.403 63.200 0.021 0.000 1.919 54 S HN 0.865 nan 8.310 nan 0.000 0.624 55 C N 4.169 123.480 119.300 0.017 0.000 2.446 55 C HA 0.344 4.804 4.460 0.000 0.000 0.279 55 C C 1.540 176.536 174.990 0.010 0.000 1.366 55 C CA 1.254 60.279 59.018 0.011 0.000 1.763 55 C CB -1.587 26.157 27.740 0.007 0.000 1.929 55 C HN 0.960 nan 8.230 nan 0.000 0.509 56 R N 1.952 122.459 120.500 0.011 0.000 3.741 56 R HA -0.264 4.076 4.340 0.000 0.000 0.292 56 R C 0.074 176.374 176.300 -0.001 0.000 1.176 56 R CA 2.099 58.202 56.100 0.005 0.000 0.794 56 R CB -3.400 26.906 30.300 0.009 0.000 1.213 56 R HN 0.889 nan 8.270 nan 0.000 0.494 57 E N -2.088 118.110 120.200 -0.003 0.000 2.921 57 E HA 0.313 4.663 4.350 0.000 0.000 0.203 57 E C 0.799 177.392 176.600 -0.011 0.000 0.975 57 E CA -0.486 55.910 56.400 -0.006 0.000 1.225 57 E CB 0.465 30.163 29.700 -0.003 0.000 1.048 57 E HN 0.695 nan 8.360 nan 0.000 0.477 58 G N 0.663 109.455 108.800 -0.014 0.000 2.160 58 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 58 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 58 G C 0.596 175.483 174.900 -0.023 0.000 1.022 58 G CA 0.442 45.530 45.100 -0.021 0.000 0.741 58 G HN 0.283 nan 8.290 nan 0.000 0.508 59 V N -0.626 119.278 119.914 -0.017 0.000 3.219 59 V HA -0.017 4.103 4.120 0.000 0.000 0.240 59 V C 2.794 178.880 176.094 -0.013 0.000 1.222 59 V CA 1.747 64.037 62.300 -0.017 0.000 1.181 59 V CB 0.198 32.016 31.823 -0.010 0.000 0.941 59 V HN 1.079 nan 8.190 nan 0.000 0.471 60 C N 0.584 119.881 119.300 -0.006 0.000 2.485 60 C HA 0.455 4.915 4.460 0.000 0.000 0.277 60 C C 2.055 177.045 174.990 0.000 0.000 1.376 60 C CA 0.325 59.343 59.018 0.001 0.000 1.759 60 C CB -0.513 27.232 27.740 0.008 0.000 1.970 60 C HN 0.999 nan 8.230 nan 0.000 0.509 61 G N 0.949 109.743 108.800 -0.010 0.000 2.143 61 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 61 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 61 G C 0.869 175.760 174.900 -0.015 0.000 0.991 61 G CA 0.743 45.831 45.100 -0.020 0.000 0.689 61 G HN 0.614 nan 8.290 nan 0.000 0.522 62 S N 0.682 116.383 115.700 0.002 0.000 2.371 62 S HA 0.003 4.474 4.470 0.000 0.000 0.224 62 S C 1.406 176.012 174.600 0.009 0.000 1.029 62 S CA 1.430 59.640 58.200 0.017 0.000 0.978 62 S CB -0.081 63.139 63.200 0.034 0.000 0.833 62 S HN 0.836 nan 8.310 nan 0.000 0.466 63 D N 1.314 121.715 120.400 0.000 0.000 3.179 63 D HA 0.258 4.898 4.640 0.000 0.000 0.267 63 D C 0.260 176.536 176.300 -0.040 0.000 1.348 63 D CA -0.388 53.610 54.000 -0.003 0.000 0.897 63 D CB -0.537 40.264 40.800 0.002 0.000 1.062 63 D HN 0.154 nan 8.370 nan 0.000 0.494 64 G N 0.656 109.421 108.800 -0.058 0.000 2.334 64 G HA2 0.454 4.414 3.960 0.000 0.000 0.261 64 G HA3 0.454 4.414 3.960 0.000 0.000 0.261 64 G C -0.289 174.566 174.900 -0.076 0.000 1.257 64 G CA -0.238 44.813 45.100 -0.081 0.000 0.935 64 G HN 0.370 nan 8.290 nan 0.000 0.480 65 L N 1.707 122.888 121.223 -0.071 0.000 2.359 65 L HA 0.431 4.771 4.340 0.000 0.000 0.256 65 L C -0.108 176.726 176.870 -0.060 0.000 1.026 65 L CA -1.193 53.605 54.840 -0.070 0.000 0.828 65 L CB 2.390 44.406 42.059 -0.071 0.000 1.406 65 L HN 0.435 nan 8.230 nan 0.000 0.413 66 N N 2.195 120.858 118.700 -0.060 0.000 2.462 66 N HA 0.423 5.163 4.740 0.000 0.000 0.242 66 N C -1.503 173.994 175.510 -0.023 0.000 1.010 66 N CA -0.274 52.753 53.050 -0.039 0.000 0.939 66 N CB 0.809 39.267 38.487 -0.049 0.000 1.127 66 N HN 0.521 nan 8.380 nan 0.000 0.509 67 M N 2.750 122.343 119.600 -0.011 0.000 2.167 67 M HA 0.223 4.703 4.480 0.000 0.000 0.333 67 M C 0.169 176.475 176.300 0.010 0.000 1.030 67 M CA -0.618 54.684 55.300 0.002 0.000 0.963 67 M CB 1.017 33.615 32.600 -0.003 0.000 1.589 67 M HN 0.371 nan 8.290 nan 0.000 0.431 68 N N 2.609 121.320 118.700 0.019 0.000 2.716 68 N HA -0.202 4.538 4.740 0.000 0.000 0.250 68 N C 0.739 176.260 175.510 0.017 0.000 1.033 68 N CA 1.639 54.700 53.050 0.017 0.000 0.727 68 N CB -1.049 37.444 38.487 0.009 0.000 0.950 68 N HN 1.204 nan 8.380 nan 0.000 0.541 69 G N -1.563 107.248 108.800 0.018 0.000 2.217 69 G HA2 -0.336 3.624 3.960 0.000 0.000 0.246 69 G HA3 -0.336 3.624 3.960 0.000 0.000 0.246 69 G C 0.008 174.925 174.900 0.029 0.000 0.990 69 G CA 0.611 45.725 45.100 0.025 0.000 0.627 69 G HN 0.636 nan 8.290 nan 0.000 0.522 70 K N 0.716 121.126 120.400 0.017 0.000 2.345 70 K HA 0.483 4.804 4.320 0.000 0.000 0.255 70 K C -0.336 176.264 176.600 0.001 0.000 0.934 70 K CA -0.895 55.401 56.287 0.015 0.000 0.801 70 K CB 0.590 33.095 32.500 0.009 0.000 1.137 70 K HN 0.082 nan 8.250 nan 0.000 0.424 71 N N 1.039 119.739 118.700 -0.001 0.000 2.453 71 N HA 0.355 5.095 4.740 0.000 0.000 0.253 71 N C -0.004 175.488 175.510 -0.031 0.000 1.252 71 N CA 0.463 53.500 53.050 -0.022 0.000 0.917 71 N CB 1.402 39.873 38.487 -0.026 0.000 1.117 71 N HN 0.846 nan 8.380 nan 0.000 0.442 72 G N -0.653 108.121 108.800 -0.043 0.000 2.320 72 G HA2 0.336 4.296 3.960 0.000 0.000 0.296 72 G HA3 0.336 4.296 3.960 0.000 0.000 0.296 72 G C -1.765 173.105 174.900 -0.051 0.000 1.306 72 G CA -0.817 44.257 45.100 -0.043 0.000 0.836 72 G HN 0.360 nan 8.290 nan 0.000 0.517 73 L N 1.077 122.272 121.223 -0.047 0.000 2.282 73 L HA 0.535 4.875 4.340 0.000 0.000 0.288 73 L C 1.754 178.595 176.870 -0.049 0.000 1.033 73 L CA -0.412 54.399 54.840 -0.048 0.000 0.807 73 L CB 1.706 43.739 42.059 -0.042 0.000 1.209 73 L HN 0.849 nan 8.230 nan 0.000 0.423 74 A N 2.230 125.012 122.820 -0.063 0.000 1.940 74 A HA -0.206 4.115 4.320 0.000 0.000 0.219 74 A C 2.179 179.725 177.584 -0.064 0.000 1.176 74 A CA 2.022 54.011 52.037 -0.081 0.000 0.631 74 A CB -0.848 18.070 19.000 -0.137 0.000 0.814 74 A HN 1.006 nan 8.150 nan 0.000 0.446 75 C N -1.019 118.252 119.300 -0.049 0.000 2.448 75 C HA 0.281 4.741 4.460 0.000 0.000 0.280 75 C C 1.801 176.776 174.990 -0.027 0.000 1.398 75 C CA 0.474 59.471 59.018 -0.035 0.000 1.774 75 C CB -1.609 26.119 27.740 -0.021 0.000 1.888 75 C HN 0.707 nan 8.230 nan 0.000 0.519 76 I N -1.539 119.015 120.570 -0.027 0.000 3.947 76 I HA 0.318 4.488 4.170 0.000 0.000 0.327 76 I C -0.397 175.708 176.117 -0.020 0.000 1.519 76 I CA -0.006 61.282 61.300 -0.021 0.000 1.122 76 I CB -0.170 37.818 38.000 -0.021 0.000 1.146 76 I HN -0.043 nan 8.210 nan 0.000 0.442 77 T N 4.238 118.779 114.554 -0.022 0.000 2.801 77 T HA 0.432 4.783 4.350 0.000 0.000 0.306 77 T C -2.561 172.134 174.700 -0.010 0.000 1.020 77 T CA -1.193 60.897 62.100 -0.017 0.000 0.948 77 T CB 1.089 69.946 68.868 -0.019 0.000 0.962 77 T HN 0.031 nan 8.240 nan 0.000 0.465 78 P HA 0.222 nan 4.420 nan 0.000 0.271 78 P C 1.056 178.360 177.300 0.006 0.000 1.216 78 P CA -0.617 62.483 63.100 -0.000 0.000 0.776 78 P CB 0.553 32.251 31.700 -0.002 0.000 0.881 79 I N 1.839 122.419 120.570 0.017 0.000 2.248 79 I HA -0.241 3.930 4.170 0.000 0.000 0.248 79 I C 2.068 178.184 176.117 -0.002 0.000 1.107 79 I CA 2.243 63.558 61.300 0.024 0.000 1.373 79 I CB -1.633 36.394 38.000 0.045 0.000 1.055 79 I HN 0.394 nan 8.210 nan 0.000 0.418 80 S N 0.994 116.692 115.700 -0.003 0.000 2.447 80 S HA -0.031 4.440 4.470 0.000 0.000 0.233 80 S C 2.066 176.659 174.600 -0.012 0.000 1.006 80 S CA 0.814 59.008 58.200 -0.011 0.000 0.957 80 S CB -0.359 62.837 63.200 -0.007 0.000 0.773 80 S HN 0.394 nan 8.310 nan 0.000 0.507 81 A N 0.861 123.675 122.820 -0.009 0.000 2.123 81 A HA 0.439 4.759 4.320 0.000 0.000 0.214 81 A C 2.033 179.610 177.584 -0.011 0.000 1.152 81 A CA 0.525 52.556 52.037 -0.009 0.000 0.728 81 A CB -0.390 18.605 19.000 -0.008 0.000 0.814 81 A HN 0.568 nan 8.150 nan 0.000 0.464 82 L N -1.313 119.902 121.223 -0.014 0.000 2.515 82 L HA 0.168 4.509 4.340 0.000 0.000 0.223 82 L C 0.601 177.447 176.870 -0.040 0.000 1.079 82 L CA -0.182 54.647 54.840 -0.019 0.000 0.857 82 L CB -0.094 41.961 42.059 -0.006 0.000 1.050 82 L HN 0.249 nan 8.230 nan 0.000 0.476 83 N N 1.468 120.139 118.700 -0.049 0.000 2.472 83 N HA 0.199 4.939 4.740 0.000 0.000 0.277 83 N C -1.054 174.422 175.510 -0.056 0.000 1.081 83 N CA 0.127 53.132 53.050 -0.075 0.000 0.973 83 N CB 0.623 39.062 38.487 -0.081 0.000 1.105 83 N HN 0.078 nan 8.380 nan 0.000 0.470 84 Q N 3.193 122.956 119.800 -0.061 0.000 2.285 84 Q HA 0.405 4.745 4.340 0.000 0.000 0.269 84 Q C -2.432 173.540 176.000 -0.045 0.000 1.030 84 Q CA -1.986 53.791 55.803 -0.043 0.000 0.788 84 Q CB 2.071 30.789 28.738 -0.033 0.000 1.266 84 Q HN 0.523 nan 8.270 nan 0.000 0.438 85 P HA -0.134 nan 4.420 nan 0.000 0.261 85 P C 0.818 178.100 177.300 -0.030 0.000 1.165 85 P CA 1.464 64.545 63.100 -0.032 0.000 0.759 85 P CB 0.377 32.063 31.700 -0.023 0.000 0.772 86 G N 1.588 110.369 108.800 -0.032 0.000 2.220 86 G HA2 -0.285 3.676 3.960 0.000 0.000 0.269 86 G HA3 -0.285 3.676 3.960 0.000 0.000 0.269 86 G C 0.223 175.107 174.900 -0.027 0.000 0.977 86 G CA 0.585 45.669 45.100 -0.026 0.000 0.634 86 G HN 0.598 nan 8.290 nan 0.000 0.539 87 K N 0.729 121.107 120.400 -0.036 0.000 2.123 87 K HA 0.667 4.988 4.320 0.000 0.000 0.259 87 K C 0.419 176.985 176.600 -0.057 0.000 0.960 87 K CA -0.513 55.752 56.287 -0.035 0.000 0.872 87 K CB 0.946 33.429 32.500 -0.029 0.000 1.079 87 K HN 0.249 nan 8.250 nan 0.000 0.440 88 K N 1.882 122.257 120.400 -0.043 0.000 2.144 88 K HA 0.354 4.675 4.320 0.000 0.000 0.270 88 K C -0.172 176.388 176.600 -0.067 0.000 1.005 88 K CA -0.502 55.747 56.287 -0.063 0.000 0.932 88 K CB 0.868 33.364 32.500 -0.006 0.000 1.021 88 K HN 0.424 nan 8.250 nan 0.000 0.462 89 I N 2.699 123.187 120.570 -0.138 0.000 2.436 89 I HA -0.007 4.163 4.170 0.000 0.000 0.289 89 I C -0.329 175.832 176.117 0.073 0.000 1.083 89 I CA -0.359 60.902 61.300 -0.065 0.000 1.372 89 I CB 0.520 38.421 38.000 -0.165 0.000 1.408 89 I HN 0.154 nan 8.210 nan 0.000 0.516 90 V N 8.505 128.459 119.914 0.067 0.000 2.364 90 V HA 0.375 4.495 4.120 0.000 0.000 0.272 90 V C 0.202 176.348 176.094 0.086 0.000 1.036 90 V CA -0.302 62.051 62.300 0.089 0.000 0.880 90 V CB 1.014 32.875 31.823 0.064 0.000 0.991 90 V HN 0.459 nan 8.190 nan 0.000 0.460 91 I N 6.203 126.837 120.570 0.106 0.000 2.418 91 I HA 0.614 4.785 4.170 0.000 0.000 0.287 91 I C 0.001 176.156 176.117 0.064 0.000 1.008 91 I CA -0.501 60.836 61.300 0.061 0.000 1.104 91 I CB 1.595 39.615 38.000 0.033 0.000 1.264 91 I HN 0.517 nan 8.210 nan 0.000 0.438 92 R N 6.035 126.533 120.500 -0.003 0.000 2.808 92 R HA 0.540 4.880 4.340 0.000 0.000 0.272 92 R C -2.781 173.403 176.300 -0.193 0.000 0.995 92 R CA -1.795 54.250 56.100 -0.092 0.000 0.917 92 R CB 2.449 32.704 30.300 -0.073 0.000 1.217 92 R HN 0.248 nan 8.270 nan 0.000 0.471 93 P HA 0.045 nan 4.420 nan 0.000 0.272 93 P C -0.257 176.917 177.300 -0.211 0.000 1.230 93 P CA -0.189 62.742 63.100 -0.282 0.000 0.788 93 P CB 0.487 31.950 31.700 -0.394 0.000 0.949 94 L N 2.719 123.857 121.223 -0.142 0.000 2.615 94 L HA -0.016 4.324 4.340 0.000 0.000 0.284 94 L C -1.789 175.019 176.870 -0.103 0.000 1.237 94 L CA -1.039 53.741 54.840 -0.101 0.000 0.905 94 L CB -0.898 41.100 42.059 -0.102 0.000 1.149 94 L HN 0.257 nan 8.230 nan 0.000 0.499 95 P HA 0.137 nan 4.420 nan 0.000 0.272 95 P C 0.767 178.000 177.300 -0.111 0.000 1.223 95 P CA 0.383 63.392 63.100 -0.153 0.000 0.784 95 P CB 1.062 32.661 31.700 -0.169 0.000 0.923 96 G N 0.448 109.085 108.800 -0.271 0.000 2.253 96 G HA2 -0.225 3.736 3.960 0.000 0.000 0.251 96 G HA3 -0.225 3.736 3.960 0.000 0.000 0.251 96 G C -0.107 174.787 174.900 -0.009 0.000 0.998 96 G CA -0.179 44.815 45.100 -0.177 0.000 0.621 96 G HN 0.444 nan 8.290 nan 0.000 0.524 97 L N 1.433 122.656 121.223 -0.000 0.000 2.344 97 L HA 0.524 4.864 4.340 0.000 0.000 0.272 97 L C -1.851 175.007 176.870 -0.020 0.000 1.035 97 L CA -2.274 52.578 54.840 0.019 0.000 0.807 97 L CB 1.244 43.316 42.059 0.023 0.000 1.237 97 L HN -0.113 nan 8.230 nan 0.000 0.442 98 P HA 0.060 nan 4.420 nan 0.000 0.268 98 P C -0.827 176.473 177.300 -0.001 0.000 1.205 98 P CA -0.238 62.859 63.100 -0.005 0.000 0.771 98 P CB 0.605 32.316 31.700 0.018 0.000 0.858 99 V N 4.953 124.865 119.914 -0.004 0.000 2.406 99 V HA 0.117 4.237 4.120 0.000 0.000 0.272 99 V C 1.710 177.884 176.094 0.133 0.000 1.043 99 V CA 0.105 62.433 62.300 0.046 0.000 0.915 99 V CB 0.616 32.475 31.823 0.062 0.000 0.988 99 V HN 0.530 nan 8.190 nan 0.000 0.466 100 I N 3.273 123.925 120.570 0.137 0.000 2.277 100 I HA 0.093 4.263 4.170 0.000 0.000 0.243 100 I C 1.081 177.327 176.117 0.215 0.000 1.094 100 I CA 0.781 62.173 61.300 0.154 0.000 1.393 100 I CB 0.138 38.196 38.000 0.097 0.000 1.078 100 I HN 0.646 nan 8.210 nan 0.000 0.417 101 R N 0.492 121.122 120.500 0.217 0.000 2.764 101 R HA 0.128 4.469 4.340 0.000 0.000 0.250 101 R C -0.582 175.844 176.300 0.209 0.000 1.122 101 R CA -0.346 55.870 56.100 0.193 0.000 1.022 101 R CB 0.443 30.791 30.300 0.079 0.000 1.266 101 R HN 0.057 nan 8.270 nan 0.000 0.454 102 D N 2.302 122.861 120.400 0.265 0.000 4.187 102 D HA -0.329 4.311 4.640 0.000 0.000 0.202 102 D C 0.766 177.236 176.300 0.283 0.000 0.687 102 D CA 2.589 56.763 54.000 0.290 0.000 1.000 102 D CB -0.558 40.357 40.800 0.192 0.000 0.446 102 D HN 0.556 nan 8.370 nan 0.000 0.398 103 L N 0.523 121.856 121.223 0.183 0.000 2.667 103 L HA 0.210 4.551 4.340 0.000 0.000 0.232 103 L C 0.052 176.960 176.870 0.062 0.000 1.138 103 L CA -0.157 54.743 54.840 0.100 0.000 0.921 103 L CB 0.670 42.797 42.059 0.113 0.000 1.180 103 L HN -0.044 nan 8.230 nan 0.000 0.487 104 V N 1.477 121.439 119.914 0.081 0.000 2.350 104 V HA 0.267 4.387 4.120 0.000 0.000 0.276 104 V C 0.246 176.365 176.094 0.042 0.000 1.028 104 V CA -0.752 61.582 62.300 0.057 0.000 0.860 104 V CB 1.467 33.326 31.823 0.060 0.000 0.990 104 V HN 0.040 nan 8.190 nan 0.000 0.453 105 V N 1.167 121.084 119.914 0.006 0.000 2.732 105 V HA 0.617 4.738 4.120 0.000 0.000 0.310 105 V C -0.110 175.986 176.094 0.004 0.000 1.053 105 V CA -0.789 61.506 62.300 -0.008 0.000 0.957 105 V CB 1.993 33.785 31.823 -0.051 0.000 1.018 105 V HN 0.719 nan 8.190 nan 0.000 0.452 106 D N 3.688 124.097 120.400 0.016 0.000 2.336 106 D HA 0.237 4.878 4.640 0.000 0.000 0.249 106 D C 0.758 177.054 176.300 -0.008 0.000 1.213 106 D CA -0.244 53.774 54.000 0.030 0.000 0.870 106 D CB 1.357 42.186 40.800 0.049 0.000 1.076 106 D HN 0.587 nan 8.370 nan 0.000 0.483 107 M N 2.733 122.299 119.600 -0.057 0.000 2.618 107 M HA 0.065 4.546 4.480 0.000 0.000 0.240 107 M C 1.901 178.043 176.300 -0.263 0.000 1.123 107 M CA 0.019 55.157 55.300 -0.269 0.000 1.060 107 M CB -0.335 31.918 32.600 -0.579 0.000 1.535 107 M HN 0.468 nan 8.290 nan 0.000 0.507 108 G N 1.026 109.826 108.800 0.000 0.000 2.574 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 108 G C 1.444 176.415 174.900 0.119 0.000 1.173 108 G CA 0.927 46.100 45.100 0.122 0.000 0.772 108 G HN 0.478 nan 8.290 nan 0.000 0.585 109 Q N -1.033 118.833 119.800 0.110 0.000 2.119 109 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 109 Q C 2.217 178.363 176.000 0.243 0.000 0.972 109 Q CA 1.056 56.948 55.803 0.148 0.000 0.847 109 Q CB -0.236 28.572 28.738 0.117 0.000 0.903 109 Q HN 0.559 nan 8.270 nan 0.000 0.433 110 F N -0.117 119.871 119.950 0.063 0.000 2.102 110 F HA -0.263 4.264 4.527 0.000 0.000 0.298 110 F C 1.492 177.301 175.800 0.015 0.000 1.105 110 F CA 1.367 59.366 58.000 -0.002 0.000 1.239 110 F CB -0.129 38.732 39.000 -0.232 0.000 0.991 110 F HN 0.041 nan 8.300 nan 0.000 0.474 111 Y N 0.392 120.811 120.300 0.198 0.000 2.293 111 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 111 Y C 2.592 178.552 175.900 0.100 0.000 1.137 111 Y CA 0.526 58.693 58.100 0.112 0.000 1.202 111 Y CB -1.715 36.845 38.460 0.165 0.000 0.990 111 Y HN 0.164 nan 8.280 nan 0.000 0.537 112 A N 0.086 123.037 122.820 0.218 0.000 1.908 112 A HA -0.217 4.103 4.320 0.000 0.000 0.218 112 A C 2.186 179.820 177.584 0.084 0.000 1.181 112 A CA 1.654 53.774 52.037 0.139 0.000 0.627 112 A CB -0.513 18.553 19.000 0.109 0.000 0.818 112 A HN 0.313 nan 8.150 nan 0.000 0.445 113 Q N -1.575 118.262 119.800 0.061 0.000 2.084 113 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 113 Q C 1.932 177.920 176.000 -0.020 0.000 0.978 113 Q CA 1.757 57.566 55.803 0.011 0.000 0.844 113 Q CB -0.785 27.969 28.738 0.026 0.000 0.898 113 Q HN 0.829 nan 8.270 nan 0.000 0.426 114 Y N 2.219 122.401 120.300 -0.196 0.000 2.128 114 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 114 Y C 1.916 177.762 175.900 -0.090 0.000 1.154 114 Y CA 1.948 59.945 58.100 -0.171 0.000 1.149 114 Y CB -0.100 38.257 38.460 -0.172 0.000 0.976 114 Y HN 0.207 nan 8.280 nan 0.000 0.505 115 E N -0.131 120.044 120.200 -0.041 0.000 2.110 115 E HA -0.234 4.116 4.350 0.000 0.000 0.193 115 E C 2.136 178.660 176.600 -0.127 0.000 0.988 115 E CA 1.319 57.655 56.400 -0.106 0.000 0.804 115 E CB -0.178 29.541 29.700 0.032 0.000 0.745 115 E HN 0.435 nan 8.360 nan 0.000 0.458 116 K N 0.606 120.959 120.400 -0.078 0.000 2.152 116 K HA -0.163 4.157 4.320 0.000 0.000 0.206 116 K C 1.811 178.336 176.600 -0.125 0.000 1.048 116 K CA 1.195 57.440 56.287 -0.070 0.000 0.933 116 K CB -0.107 32.373 32.500 -0.032 0.000 0.721 116 K HN 0.193 nan 8.250 nan 0.000 0.447 117 I N -1.184 119.273 120.570 -0.187 0.000 3.735 117 I HA 0.083 4.254 4.170 0.000 0.000 0.310 117 I C -0.805 175.091 176.117 -0.369 0.000 1.270 117 I CA -0.051 61.124 61.300 -0.208 0.000 1.207 117 I CB -0.484 37.431 38.000 -0.141 0.000 1.013 117 I HN -0.064 nan 8.210 nan 0.000 0.452 118 K N 1.019 121.113 120.400 -0.510 0.000 3.939 118 K HA -0.109 4.211 4.320 0.000 0.000 0.281 118 K C -2.189 173.546 176.600 -1.443 0.000 0.981 118 K CA 0.527 56.215 56.287 -0.999 0.000 0.833 118 K CB -1.249 30.816 32.500 -0.726 0.000 1.501 118 K HN 0.391 nan 8.250 nan 0.000 0.445 119 P HA 0.045 nan 4.420 nan 0.000 0.231 119 P C -1.275 175.380 177.300 -1.074 0.000 1.811 119 P CA 0.160 62.625 63.100 -1.060 0.000 1.051 119 P CB -0.388 30.764 31.700 -0.914 0.000 1.951 120 Y N -1.009 118.556 120.300 -1.224 0.000 2.609 120 Y HA 0.457 5.007 4.550 0.000 0.000 0.336 120 Y C -0.573 174.847 175.900 -0.801 0.000 1.129 120 Y CA -2.157 55.496 58.100 -0.746 0.000 1.040 120 Y CB 0.365 38.632 38.460 -0.322 0.000 1.310 120 Y HN -0.170 nan 8.280 nan 0.000 0.460 121 L N 2.908 124.121 121.223 -0.016 0.000 2.462 121 L HA 0.337 4.677 4.340 0.000 0.000 0.272 121 L C -0.956 175.948 176.870 0.056 0.000 1.166 121 L CA 0.314 55.217 54.840 0.106 0.000 0.880 121 L CB 0.041 42.222 42.059 0.203 0.000 1.142 121 L HN 0.632 nan 8.230 nan 0.000 0.473 122 L N 6.343 127.577 121.223 0.019 0.000 2.294 122 L HA 0.495 4.836 4.340 0.000 0.000 0.283 122 L C -0.274 176.605 176.870 0.015 0.000 1.015 122 L CA -0.326 54.529 54.840 0.025 0.000 0.831 122 L CB 1.038 43.098 42.059 0.002 0.000 1.217 122 L HN 0.639 nan 8.230 nan 0.000 0.420 123 N N 2.198 120.911 118.700 0.022 0.000 2.352 123 N HA 0.124 4.864 4.740 0.000 0.000 0.291 123 N C 0.086 175.611 175.510 0.026 0.000 1.040 123 N CA -0.461 52.597 53.050 0.013 0.000 0.864 123 N CB 1.766 40.266 38.487 0.021 0.000 1.440 123 N HN 0.616 nan 8.380 nan 0.000 0.483 124 N N 2.843 121.554 118.700 0.018 0.000 2.515 124 N HA 0.081 4.821 4.740 0.000 0.000 0.185 124 N C 1.168 176.694 175.510 0.026 0.000 1.109 124 N CA 1.043 54.104 53.050 0.018 0.000 0.903 124 N CB -0.095 38.398 38.487 0.011 0.000 0.969 124 N HN 0.811 nan 8.380 nan 0.000 0.450 125 G N -1.097 107.730 108.800 0.044 0.000 2.175 125 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 125 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 125 G C -0.292 174.634 174.900 0.042 0.000 0.982 125 G CA 0.102 45.232 45.100 0.050 0.000 0.641 125 G HN 0.491 nan 8.290 nan 0.000 0.527 126 Q N 0.195 120.017 119.800 0.036 0.000 2.306 126 Q HA 0.425 4.765 4.340 0.000 0.000 0.241 126 Q C 0.516 176.538 176.000 0.037 0.000 0.948 126 Q CA -0.319 55.501 55.803 0.028 0.000 0.886 126 Q CB 0.367 29.116 28.738 0.019 0.000 1.227 126 Q HN 0.347 nan 8.270 nan 0.000 0.457 127 N N 0.704 119.421 118.700 0.028 0.000 2.705 127 N HA -0.120 4.620 4.740 0.000 0.000 0.255 127 N C -2.504 173.034 175.510 0.047 0.000 1.008 127 N CA 0.383 53.451 53.050 0.031 0.000 0.742 127 N CB -1.371 37.133 38.487 0.029 0.000 0.906 127 N HN 0.463 nan 8.380 nan 0.000 0.541 128 P HA 0.241 nan 4.420 nan 0.000 0.271 128 P C -1.954 175.348 177.300 0.004 0.000 1.218 128 P CA -0.668 62.451 63.100 0.032 0.000 0.780 128 P CB 0.210 31.913 31.700 0.005 0.000 0.901 129 P HA 0.159 nan 4.420 nan 0.000 0.276 129 P C 0.510 177.773 177.300 -0.062 0.000 1.252 129 P CA -0.395 62.677 63.100 -0.048 0.000 0.802 129 P CB 0.675 32.313 31.700 -0.103 0.000 1.035 130 A N 2.092 124.887 122.820 -0.042 0.000 1.902 130 A HA -0.122 4.198 4.320 0.000 0.000 0.217 130 A C 1.745 179.297 177.584 -0.053 0.000 1.181 130 A CA 1.328 53.342 52.037 -0.039 0.000 0.623 130 A CB -0.395 18.590 19.000 -0.026 0.000 0.818 130 A HN 0.618 nan 8.150 nan 0.000 0.443 131 R N -1.261 119.200 120.500 -0.064 0.000 2.732 131 R HA 0.232 4.572 4.340 0.000 0.000 0.099 131 R C -0.337 175.898 176.300 -0.108 0.000 0.977 131 R CA -0.247 55.811 56.100 -0.070 0.000 0.796 131 R CB -0.149 30.124 30.300 -0.045 0.000 0.680 131 R HN 0.434 nan 8.270 nan 0.000 0.360 132 E N 3.261 123.411 120.200 -0.083 0.000 2.404 132 E HA -0.005 4.346 4.350 0.000 0.000 0.261 132 E C -0.662 175.880 176.600 -0.097 0.000 1.074 132 E CA 0.122 56.465 56.400 -0.094 0.000 0.917 132 E CB 0.296 29.977 29.700 -0.031 0.000 0.965 132 E HN 0.307 nan 8.360 nan 0.000 0.433 133 H N 1.278 120.341 119.070 -0.012 0.000 2.972 133 H HA 0.069 4.625 4.556 0.000 0.000 0.343 133 H C 0.062 175.380 175.328 -0.018 0.000 1.054 133 H CA 0.260 56.301 56.048 -0.013 0.000 1.412 133 H CB 0.305 30.060 29.762 -0.012 0.000 1.385 133 H HN 0.306 nan 8.280 nan 0.000 0.600 134 L N 3.174 124.461 121.223 0.106 0.000 2.290 134 L HA 0.225 4.566 4.340 0.000 0.000 0.284 134 L C 0.576 177.466 176.870 0.032 0.000 1.078 134 L CA 0.021 54.889 54.840 0.047 0.000 0.815 134 L CB 0.643 42.717 42.059 0.026 0.000 1.162 134 L HN 0.466 nan 8.230 nan 0.000 0.435 135 Q N 3.862 123.668 119.800 0.010 0.000 2.303 135 Q HA 0.371 4.711 4.340 0.000 0.000 0.267 135 Q C -0.885 175.102 176.000 -0.022 0.000 1.011 135 Q CA -0.913 54.882 55.803 -0.014 0.000 0.740 135 Q CB 1.460 30.181 28.738 -0.028 0.000 1.250 135 Q HN 0.460 nan 8.270 nan 0.000 0.458 136 M N 4.192 123.779 119.600 -0.023 0.000 2.250 136 M HA 0.127 4.607 4.480 0.000 0.000 0.325 136 M C -1.712 174.570 176.300 -0.029 0.000 1.084 136 M CA -2.120 53.167 55.300 -0.022 0.000 1.161 136 M CB -0.425 32.163 32.600 -0.019 0.000 1.481 136 M HN 0.464 nan 8.290 nan 0.000 0.449 137 P HA -0.215 nan 4.420 nan 0.000 0.216 137 P C 1.265 178.548 177.300 -0.030 0.000 1.154 137 P CA 1.525 64.609 63.100 -0.027 0.000 0.865 137 P CB 0.061 31.750 31.700 -0.019 0.000 0.789 138 E N -0.224 119.961 120.200 -0.026 0.000 2.110 138 E HA -0.252 4.098 4.350 0.000 0.000 0.193 138 E C 1.956 178.533 176.600 -0.038 0.000 0.988 138 E CA 1.255 57.640 56.400 -0.026 0.000 0.804 138 E CB -0.328 29.360 29.700 -0.021 0.000 0.745 138 E HN 0.296 nan 8.360 nan 0.000 0.458 139 Q N -0.341 119.433 119.800 -0.044 0.000 2.123 139 Q HA -0.139 4.201 4.340 0.000 0.000 0.199 139 Q C 2.260 178.214 176.000 -0.076 0.000 0.966 139 Q CA 1.249 57.015 55.803 -0.061 0.000 0.845 139 Q CB -0.111 28.592 28.738 -0.058 0.000 0.907 139 Q HN 0.027 nan 8.270 nan 0.000 0.439 140 R N 1.672 122.130 120.500 -0.071 0.000 2.115 140 R HA -0.126 4.214 4.340 0.000 0.000 0.230 140 R C 1.458 177.711 176.300 -0.078 0.000 1.111 140 R CA 1.562 57.609 56.100 -0.089 0.000 0.976 140 R CB -0.167 30.082 30.300 -0.085 0.000 0.870 140 R HN 0.282 nan 8.270 nan 0.000 0.445 141 E N 0.176 120.346 120.200 -0.050 0.000 2.160 141 E HA -0.167 4.183 4.350 0.000 0.000 0.195 141 E C 1.506 178.090 176.600 -0.027 0.000 0.991 141 E CA 1.162 57.546 56.400 -0.026 0.000 0.810 141 E CB 0.068 29.759 29.700 -0.015 0.000 0.742 141 E HN 0.260 nan 8.360 nan 0.000 0.466 142 K N 0.305 120.670 120.400 -0.058 0.000 2.280 142 K HA -0.111 4.209 4.320 0.000 0.000 0.202 142 K C 1.918 178.465 176.600 -0.089 0.000 1.047 142 K CA 0.763 57.002 56.287 -0.081 0.000 0.942 142 K CB -0.029 32.392 32.500 -0.131 0.000 0.739 142 K HN 0.287 nan 8.250 nan 0.000 0.457 143 L N 0.920 122.094 121.223 -0.081 0.000 2.418 143 L HA 0.012 4.353 4.340 0.000 0.000 0.218 143 L C 0.157 177.100 176.870 0.122 0.000 1.125 143 L CA 0.105 54.913 54.840 -0.053 0.000 0.835 143 L CB -0.247 41.730 42.059 -0.136 0.000 0.953 143 L HN -0.019 nan 8.230 nan 0.000 0.454 144 D N 0.952 121.423 120.400 0.118 0.000 2.425 144 D HA 0.265 4.905 4.640 0.000 0.000 0.247 144 D C 1.196 177.558 176.300 0.103 0.000 1.147 144 D CA 1.295 55.404 54.000 0.181 0.000 0.879 144 D CB 1.356 42.226 40.800 0.117 0.000 1.179 144 D HN 0.268 nan 8.370 nan 0.000 0.456 145 G N 1.587 110.422 108.800 0.058 0.000 2.213 145 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 145 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 145 G C 0.883 175.796 174.900 0.022 0.000 0.991 145 G CA 0.371 45.486 45.100 0.024 0.000 0.629 145 G HN 0.485 nan 8.290 nan 0.000 0.517 146 L N -1.106 120.144 121.223 0.045 0.000 2.586 146 L HA 0.258 4.598 4.340 0.000 0.000 0.204 146 L C 2.378 179.258 176.870 0.017 0.000 1.053 146 L CA 0.742 55.605 54.840 0.039 0.000 0.856 146 L CB -0.737 41.345 42.059 0.038 0.000 1.192 146 L HN 0.316 nan 8.230 nan 0.000 0.484 147 Y N 0.937 121.196 120.300 -0.067 0.000 2.439 147 Y HA -0.003 4.547 4.550 0.000 0.000 0.292 147 Y C 1.815 177.701 175.900 -0.023 0.000 1.130 147 Y CA 0.666 58.726 58.100 -0.067 0.000 1.254 147 Y CB -0.657 37.750 38.460 -0.088 0.000 1.000 147 Y HN 0.071 nan 8.280 nan 0.000 0.554 148 E N 0.613 120.384 120.200 -0.714 0.000 2.463 148 E HA -0.074 4.276 4.350 0.000 0.000 0.201 148 E C 0.780 177.236 176.600 -0.241 0.000 1.045 148 E CA 0.547 56.590 56.400 -0.596 0.000 0.872 148 E CB -0.446 28.957 29.700 -0.494 0.000 0.797 148 E HN 0.472 nan 8.360 nan 0.000 0.538 149 C N 1.105 120.324 119.300 -0.135 0.000 2.611 149 C HA 0.033 4.494 4.460 0.000 0.000 0.416 149 C C 1.602 176.565 174.990 -0.045 0.000 1.366 149 C CA -0.299 58.682 59.018 -0.061 0.000 1.761 149 C CB -0.729 27.004 27.740 -0.012 0.000 2.619 149 C HN 0.589 nan 8.230 nan 0.000 0.606 150 I N 4.069 124.618 120.570 -0.035 0.000 3.941 150 I HA 0.294 4.464 4.170 0.000 0.000 0.335 150 I C 0.600 176.718 176.117 0.001 0.000 1.402 150 I CA -0.169 61.117 61.300 -0.023 0.000 1.112 150 I CB -0.383 37.598 38.000 -0.032 0.000 1.043 150 I HN 0.744 nan 8.210 nan 0.000 0.395 151 L N 1.284 122.525 121.223 0.029 0.000 3.678 151 L HA -0.270 4.070 4.340 0.000 0.000 0.425 151 L C 1.577 178.465 176.870 0.029 0.000 1.240 151 L CA 0.324 55.251 54.840 0.146 0.000 0.876 151 L CB -2.237 39.902 42.059 0.134 0.000 1.766 151 L HN 0.821 nan 8.230 nan 0.000 0.917 152 C N -2.487 116.755 119.300 -0.097 0.000 2.563 152 C HA 0.621 5.081 4.460 0.000 0.000 0.268 152 C C 2.121 176.863 174.990 -0.413 0.000 1.365 152 C CA 0.281 59.187 59.018 -0.187 0.000 1.754 152 C CB 0.183 27.850 27.740 -0.122 0.000 1.932 152 C HN 1.472 nan 8.230 nan 0.000 0.536 153 A N -0.869 121.567 122.820 -0.641 0.000 2.979 153 A HA -0.296 4.024 4.320 0.000 0.000 0.260 153 A C 1.441 178.755 177.584 -0.450 0.000 1.282 153 A CA 1.130 52.561 52.037 -1.010 0.000 0.971 153 A CB -2.645 15.344 19.000 -1.686 0.000 1.124 153 A HN 0.819 nan 8.150 nan 0.000 0.826 154 C N -0.737 118.404 119.300 -0.266 0.000 2.413 154 C HA -0.236 4.224 4.460 0.000 0.000 0.277 154 C C 2.996 177.910 174.990 -0.127 0.000 1.265 154 C CA 1.644 60.568 59.018 -0.156 0.000 1.752 154 C CB -1.858 25.818 27.740 -0.107 0.000 1.998 154 C HN 1.227 nan 8.230 nan 0.000 0.489 155 C N -0.005 119.221 119.300 -0.125 0.000 2.473 155 C HA -0.050 4.410 4.460 0.000 0.000 0.279 155 C C 2.840 177.741 174.990 -0.150 0.000 1.250 155 C CA 1.422 60.378 59.018 -0.104 0.000 1.713 155 C CB -1.534 26.163 27.740 -0.072 0.000 2.066 155 C HN 0.536 nan 8.230 nan 0.000 0.474 156 S N 1.721 117.295 115.700 -0.210 0.000 2.382 156 S HA -0.146 4.325 4.470 0.000 0.000 0.228 156 S C 1.921 176.354 174.600 -0.278 0.000 1.027 156 S CA 2.140 60.083 58.200 -0.427 0.000 0.991 156 S CB -0.939 61.808 63.200 -0.755 0.000 0.823 156 S HN 0.929 nan 8.310 nan 0.000 0.469 157 T N -0.008 114.475 114.554 -0.118 0.000 3.215 157 T HA 0.097 4.447 4.350 0.000 0.000 0.254 157 T C 1.304 176.188 174.700 0.307 0.000 1.149 157 T CA 0.816 63.024 62.100 0.181 0.000 1.042 157 T CB -0.230 68.686 68.868 0.080 0.000 0.966 157 T HN 0.401 nan 8.240 nan 0.000 0.534 158 S N -0.861 114.855 115.700 0.027 0.000 2.603 158 S HA 0.248 4.719 4.470 0.000 0.000 0.232 158 S C 0.580 174.912 174.600 -0.447 0.000 1.016 158 S CA -0.593 57.600 58.200 -0.012 0.000 0.976 158 S CB -0.523 62.671 63.200 -0.009 0.000 0.921 158 S HN 0.568 nan 8.310 nan 0.000 0.516 159 C N 3.430 122.372 119.300 -0.597 0.000 2.265 159 C HA 0.656 5.116 4.460 0.000 0.000 0.332 159 C C -1.424 172.843 174.990 -1.205 0.000 1.248 159 C CA -1.881 56.757 59.018 -0.633 0.000 1.727 159 C CB 0.867 28.488 27.740 -0.198 0.000 2.348 159 C HN 0.290 nan 8.230 nan 0.000 0.519 160 P HA -0.096 nan 4.420 nan 0.000 0.215 160 P C 1.806 178.564 177.300 -0.903 0.000 1.153 160 P CA 1.574 63.934 63.100 -1.233 0.000 0.853 160 P CB 0.124 31.554 31.700 -0.449 0.000 0.788 161 S N -1.282 114.188 115.700 -0.383 0.000 2.383 161 S HA -0.190 4.281 4.470 0.000 0.000 0.229 161 S C 1.641 176.272 174.600 0.052 0.000 1.030 161 S CA 1.126 59.227 58.200 -0.164 0.000 1.002 161 S CB -1.190 61.735 63.200 -0.459 0.000 0.829 161 S HN 0.107 nan 8.310 nan 0.000 0.467 162 F N 1.407 121.358 119.950 0.002 0.000 2.134 162 F HA -0.104 4.423 4.527 0.001 0.000 0.299 162 F C 1.843 177.677 175.800 0.057 0.000 1.097 162 F CA 1.216 59.305 58.000 0.148 0.000 1.264 162 F CB -0.324 38.718 39.000 0.069 0.000 1.001 162 F HN 0.243 nan 8.300 nan 0.000 0.479 163 W N -0.201 120.962 121.300 -0.229 0.000 2.321 163 W HA -0.219 4.441 4.660 0.000 0.000 0.306 163 W C 2.224 178.599 176.519 -0.240 0.000 1.217 163 W CA 1.007 58.088 57.345 -0.440 0.000 1.257 163 W CB -1.904 26.997 29.460 -0.932 0.000 1.145 163 W HN 0.234 nan 8.180 nan 0.000 0.509 164 W N -0.872 120.581 121.300 0.255 0.000 2.576 164 W HA 0.004 4.664 4.660 0.000 0.000 0.270 164 W C 0.768 177.341 176.519 0.090 0.000 1.255 164 W CA 0.245 57.683 57.345 0.155 0.000 1.314 164 W CB -0.411 29.136 29.460 0.144 0.000 1.101 164 W HN -0.286 nan 8.180 nan 0.000 0.595 165 N N 0.010 118.849 118.700 0.232 0.000 2.664 165 N HA 0.089 4.829 4.740 0.000 0.000 0.287 165 N C -2.257 173.235 175.510 -0.030 0.000 1.869 165 N CA -0.703 52.421 53.050 0.124 0.000 0.832 165 N CB 0.831 39.458 38.487 0.233 0.000 1.293 165 N HN -0.097 nan 8.380 nan 0.000 0.498 166 P HA -0.100 nan 4.420 nan 0.000 0.222 166 P C 0.717 177.845 177.300 -0.286 0.000 1.147 166 P CA 1.228 63.908 63.100 -0.700 0.000 0.790 166 P CB 0.337 31.588 31.700 -0.748 0.000 0.780 167 D N -0.237 120.084 120.400 -0.132 0.000 2.333 167 D HA -0.063 4.577 4.640 0.000 0.000 0.208 167 D C 1.403 177.681 176.300 -0.036 0.000 0.984 167 D CA 0.768 54.732 54.000 -0.061 0.000 0.873 167 D CB -0.159 40.606 40.800 -0.058 0.000 0.935 167 D HN 0.237 nan 8.370 nan 0.000 0.521 168 K N -0.891 119.497 120.400 -0.021 0.000 2.344 168 K HA 0.108 4.428 4.320 0.000 0.000 0.200 168 K C 0.308 177.057 176.600 0.249 0.000 1.132 168 K CA -0.481 55.813 56.287 0.012 0.000 0.935 168 K CB 0.415 32.731 32.500 -0.306 0.000 1.089 168 K HN -0.003 nan 8.250 nan 0.000 0.496 169 F N 3.181 123.230 119.950 0.165 0.000 2.467 169 F HA 0.084 4.611 4.527 0.000 0.000 0.362 169 F C 1.226 177.155 175.800 0.215 0.000 1.090 169 F CA -1.031 57.103 58.000 0.224 0.000 1.202 169 F CB 0.458 39.604 39.000 0.245 0.000 1.113 169 F HN -0.115 nan 8.300 nan 0.000 0.541 170 I N 4.318 124.687 120.570 -0.334 0.000 2.286 170 I HA -0.002 4.169 4.170 0.000 0.000 0.248 170 I C 1.436 177.223 176.117 -0.550 0.000 1.115 170 I CA 1.549 62.645 61.300 -0.341 0.000 1.392 170 I CB -1.933 35.921 38.000 -0.244 0.000 1.065 170 I HN 0.790 nan 8.210 nan 0.000 0.418 171 G N 0.919 108.859 108.800 -1.433 0.000 2.699 171 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 171 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 171 G C -1.882 172.707 174.900 -0.519 0.000 1.301 171 G CA -0.234 44.313 45.100 -0.922 0.000 0.816 171 G HN 0.023 nan 8.290 nan 0.000 0.595 172 P HA -0.123 nan 4.420 nan 0.000 0.214 172 P C 2.170 179.405 177.300 -0.108 0.000 1.163 172 P CA 2.947 65.973 63.100 -0.123 0.000 0.883 172 P CB -0.202 31.458 31.700 -0.067 0.000 0.788 173 A N 0.257 123.022 122.820 -0.092 0.000 1.908 173 A HA -0.116 4.204 4.320 0.000 0.000 0.218 173 A C 2.648 180.184 177.584 -0.080 0.000 1.181 173 A CA 2.346 54.363 52.037 -0.034 0.000 0.627 173 A CB -1.946 17.127 19.000 0.122 0.000 0.818 173 A HN 0.328 nan 8.150 nan 0.000 0.445 174 G N -0.572 108.118 108.800 -0.184 0.000 2.408 174 G HA2 -0.072 3.889 3.960 0.000 0.000 0.217 174 G HA3 -0.072 3.889 3.960 0.000 0.000 0.217 174 G C 1.543 176.410 174.900 -0.054 0.000 1.150 174 G CA 0.927 45.962 45.100 -0.108 0.000 0.776 174 G HN 0.432 nan 8.290 nan 0.000 0.542 175 L N -0.347 120.815 121.223 -0.103 0.000 2.109 175 L HA 0.099 4.440 4.340 0.000 0.000 0.207 175 L C 2.658 179.547 176.870 0.030 0.000 1.086 175 L CA 0.273 55.080 54.840 -0.055 0.000 0.760 175 L CB -0.347 41.651 42.059 -0.101 0.000 0.910 175 L HN 0.214 nan 8.230 nan 0.000 0.437 176 L N 0.254 121.495 121.223 0.031 0.000 2.012 176 L HA -0.231 4.109 4.340 0.000 0.000 0.210 176 L C 2.702 179.647 176.870 0.125 0.000 1.073 176 L CA 1.923 56.817 54.840 0.090 0.000 0.748 176 L CB -0.418 41.674 42.059 0.054 0.000 0.891 176 L HN 0.183 nan 8.230 nan 0.000 0.431 177 A N -0.516 122.379 122.820 0.124 0.000 1.908 177 A HA -0.176 4.145 4.320 0.000 0.000 0.218 177 A C 2.448 180.149 177.584 0.195 0.000 1.181 177 A CA 1.865 54.015 52.037 0.188 0.000 0.627 177 A CB -1.184 18.017 19.000 0.336 0.000 0.818 177 A HN 0.603 nan 8.150 nan 0.000 0.445 178 A N -1.641 121.263 122.820 0.140 0.000 1.902 178 A HA -0.134 4.186 4.320 0.000 0.000 0.217 178 A C 2.170 179.861 177.584 0.179 0.000 1.181 178 A CA 1.754 53.869 52.037 0.130 0.000 0.623 178 A CB -0.785 18.249 19.000 0.057 0.000 0.818 178 A HN 0.688 nan 8.150 nan 0.000 0.443 179 Y N 1.185 121.501 120.300 0.027 0.000 2.242 179 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 179 Y C 2.439 178.324 175.900 -0.025 0.000 1.137 179 Y CA 1.861 59.967 58.100 0.010 0.000 1.181 179 Y CB -0.407 38.062 38.460 0.017 0.000 0.989 179 Y HN 0.444 nan 8.280 nan 0.000 0.527 180 R N -0.470 119.961 120.500 -0.114 0.000 2.139 180 R HA -0.193 4.147 4.340 0.000 0.000 0.243 180 R C 1.373 177.381 176.300 -0.488 0.000 1.145 180 R CA 2.280 58.184 56.100 -0.328 0.000 0.976 180 R CB -1.439 28.692 30.300 -0.282 0.000 0.866 180 R HN 0.302 nan 8.270 nan 0.000 0.449 181 F N -0.014 119.862 119.950 -0.123 0.000 2.387 181 F HA 0.243 4.771 4.527 0.001 0.000 0.294 181 F C 1.907 177.622 175.800 -0.142 0.000 1.093 181 F CA 0.366 58.289 58.000 -0.127 0.000 1.420 181 F CB -0.213 38.712 39.000 -0.126 0.000 1.086 181 F HN -0.098 nan 8.300 nan 0.000 0.531 182 L N 0.184 121.415 121.223 0.014 0.000 2.042 182 L HA -0.211 4.129 4.340 0.000 0.000 0.210 182 L C 1.783 178.565 176.870 -0.147 0.000 1.076 182 L CA 1.265 56.089 54.840 -0.027 0.000 0.749 182 L CB -0.578 41.531 42.059 0.083 0.000 0.893 182 L HN 0.206 nan 8.230 nan 0.000 0.432 183 I N -4.319 116.033 120.570 -0.364 0.000 3.928 183 I HA 0.181 4.351 4.170 0.000 0.000 0.335 183 I C 0.426 176.394 176.117 -0.249 0.000 1.325 183 I CA -0.512 60.583 61.300 -0.342 0.000 1.107 183 I CB -0.611 37.076 38.000 -0.521 0.000 1.014 183 I HN -0.087 nan 8.210 nan 0.000 0.400 184 D N 1.842 122.116 120.400 -0.211 0.000 2.358 184 D HA 0.028 4.668 4.640 0.000 0.000 0.258 184 D C 1.502 177.731 176.300 -0.119 0.000 1.223 184 D CA 0.655 54.553 54.000 -0.169 0.000 0.886 184 D CB 1.304 42.006 40.800 -0.163 0.000 1.120 184 D HN 0.343 nan 8.370 nan 0.000 0.482 185 S N 4.032 119.663 115.700 -0.116 0.000 2.465 185 S HA -0.189 4.282 4.470 0.000 0.000 0.241 185 S C 1.504 176.033 174.600 -0.119 0.000 1.000 185 S CA 0.733 58.874 58.200 -0.098 0.000 0.964 185 S CB -0.052 63.098 63.200 -0.083 0.000 0.763 185 S HN 0.538 nan 8.310 nan 0.000 0.512 186 R N 0.972 121.382 120.500 -0.150 0.000 2.276 186 R HA 0.232 4.572 4.340 0.000 0.000 0.196 186 R C 0.258 176.442 176.300 -0.193 0.000 0.961 186 R CA 0.466 56.407 56.100 -0.265 0.000 1.024 186 R CB -0.028 30.080 30.300 -0.319 0.000 0.940 186 R HN 0.480 nan 8.270 nan 0.000 0.480 187 D N 0.710 121.060 120.400 -0.084 0.000 2.280 187 D HA 0.006 4.647 4.640 0.000 0.000 0.243 187 D C 0.491 176.771 176.300 -0.034 0.000 1.129 187 D CA 0.148 54.135 54.000 -0.022 0.000 0.848 187 D CB 1.571 42.407 40.800 0.060 0.000 1.107 187 D HN 0.086 nan 8.370 nan 0.000 0.471 188 T N 0.442 114.979 114.554 -0.028 0.000 3.069 188 T HA 0.115 4.465 4.350 0.000 0.000 0.252 188 T C 0.499 175.193 174.700 -0.010 0.000 1.053 188 T CA -0.187 61.900 62.100 -0.022 0.000 0.964 188 T CB 0.336 69.193 68.868 -0.019 0.000 1.005 188 T HN 0.223 nan 8.240 nan 0.000 0.532 189 E N 1.486 121.681 120.200 -0.007 0.000 2.511 189 E HA 0.234 4.584 4.350 0.000 0.000 0.214 189 E C 0.934 177.532 176.600 -0.003 0.000 1.062 189 E CA -0.120 56.277 56.400 -0.006 0.000 1.213 189 E CB 0.176 29.870 29.700 -0.011 0.000 1.214 189 E HN 0.425 nan 8.360 nan 0.000 0.441 190 T N 0.873 115.428 114.554 0.002 0.000 2.684 190 T HA -0.155 4.196 4.350 0.000 0.000 0.267 190 T C 1.175 175.885 174.700 0.016 0.000 1.036 190 T CA 1.420 63.526 62.100 0.010 0.000 1.148 190 T CB 0.031 68.904 68.868 0.009 0.000 0.863 190 T HN 0.168 nan 8.240 nan 0.000 0.436 191 D N 0.877 121.286 120.400 0.014 0.000 2.123 191 D HA -0.083 4.557 4.640 0.000 0.000 0.196 191 D C 2.385 178.696 176.300 0.017 0.000 0.992 191 D CA 1.412 55.423 54.000 0.018 0.000 0.833 191 D CB -0.561 40.248 40.800 0.015 0.000 0.954 191 D HN 0.406 nan 8.370 nan 0.000 0.455 192 S N 0.075 115.781 115.700 0.010 0.000 2.406 192 S HA -0.093 4.377 4.470 0.000 0.000 0.228 192 S C 1.884 176.486 174.600 0.003 0.000 1.020 192 S CA 0.604 58.808 58.200 0.007 0.000 0.965 192 S CB 0.109 63.310 63.200 0.002 0.000 0.798 192 S HN 0.129 nan 8.310 nan 0.000 0.488 193 R N 0.316 120.814 120.500 -0.002 0.000 2.075 193 R HA 0.119 4.459 4.340 0.000 0.000 0.232 193 R C 2.349 178.656 176.300 0.012 0.000 1.126 193 R CA 1.488 57.582 56.100 -0.010 0.000 0.963 193 R CB -0.537 29.755 30.300 -0.013 0.000 0.858 193 R HN 0.410 nan 8.270 nan 0.000 0.435 194 L N 0.738 121.977 121.223 0.026 0.000 2.083 194 L HA -0.181 4.160 4.340 0.000 0.000 0.209 194 L C 1.437 178.335 176.870 0.046 0.000 1.083 194 L CA 1.032 55.896 54.840 0.041 0.000 0.752 194 L CB -0.355 41.733 42.059 0.048 0.000 0.899 194 L HN 0.114 nan 8.230 nan 0.000 0.433 195 D N -0.036 120.386 120.400 0.037 0.000 2.310 195 D HA -0.084 4.557 4.640 0.000 0.000 0.212 195 D C 1.952 178.278 176.300 0.043 0.000 0.965 195 D CA 1.108 55.132 54.000 0.041 0.000 0.879 195 D CB -0.033 40.786 40.800 0.031 0.000 0.921 195 D HN 0.327 nan 8.370 nan 0.000 0.510 196 G N -0.518 108.302 108.800 0.034 0.000 3.042 196 G HA2 0.114 4.075 3.960 0.000 0.000 0.212 196 G HA3 0.114 4.075 3.960 0.000 0.000 0.212 196 G C 0.981 175.911 174.900 0.049 0.000 1.166 196 G CA -0.128 44.992 45.100 0.034 0.000 0.767 196 G HN 0.230 nan 8.290 nan 0.000 0.546 197 L N 0.333 121.592 121.223 0.060 0.000 3.014 197 L HA 0.263 4.604 4.340 0.000 0.000 0.263 197 L C 1.617 178.565 176.870 0.130 0.000 1.207 197 L CA -0.049 54.835 54.840 0.074 0.000 1.017 197 L CB 0.995 43.075 42.059 0.035 0.000 1.360 197 L HN 0.010 nan 8.230 nan 0.000 0.560 198 S N -0.946 114.841 115.700 0.144 0.000 2.535 198 S HA 0.011 4.481 4.470 0.000 0.000 0.214 198 S C 0.671 175.388 174.600 0.195 0.000 0.980 198 S CA -0.307 58.006 58.200 0.188 0.000 0.907 198 S CB -0.179 63.094 63.200 0.122 0.000 0.790 198 S HN 0.532 nan 8.310 nan 0.000 0.510 199 D N 1.497 122.009 120.400 0.187 0.000 2.369 199 D HA 0.164 4.804 4.640 0.000 0.000 0.241 199 D C 1.159 177.584 176.300 0.209 0.000 1.271 199 D CA 0.085 54.195 54.000 0.184 0.000 0.942 199 D CB 0.885 41.811 40.800 0.210 0.000 1.129 199 D HN 0.058 nan 8.370 nan 0.000 0.476 200 A N -0.172 122.724 122.820 0.125 0.000 2.121 200 A HA -0.044 4.276 4.320 0.000 0.000 0.218 200 A C 1.574 179.080 177.584 -0.130 0.000 1.154 200 A CA 0.768 52.765 52.037 -0.066 0.000 0.679 200 A CB -0.613 18.234 19.000 -0.256 0.000 0.795 200 A HN 0.521 nan 8.150 nan 0.000 0.458 201 F N -1.381 118.688 119.950 0.199 0.000 2.490 201 F HA 0.068 4.595 4.527 0.001 0.000 0.280 201 F C 2.609 178.591 175.800 0.303 0.000 1.030 201 F CA 0.949 59.081 58.000 0.220 0.000 1.367 201 F CB -0.365 38.741 39.000 0.178 0.000 1.131 201 F HN 0.052 nan 8.300 nan 0.000 0.632 202 S N 0.097 116.047 115.700 0.416 0.000 2.359 202 S HA -0.141 4.329 4.470 0.000 0.000 0.224 202 S C 1.925 176.691 174.600 0.277 0.000 1.035 202 S CA 1.808 60.180 58.200 0.286 0.000 1.018 202 S CB -0.348 62.948 63.200 0.161 0.000 0.876 202 S HN 0.137 nan 8.310 nan 0.000 0.448 203 V N -1.080 118.946 119.914 0.187 0.000 3.219 203 V HA 0.247 4.368 4.120 0.000 0.000 0.240 203 V C 1.188 177.245 176.094 -0.062 0.000 1.222 203 V CA 0.460 62.758 62.300 -0.004 0.000 1.181 203 V CB -0.346 31.255 31.823 -0.371 0.000 0.941 203 V HN 0.356 nan 8.190 nan 0.000 0.471 204 F N 0.459 120.441 119.950 0.053 0.000 2.780 204 F HA 0.152 4.680 4.527 0.000 0.000 0.299 204 F C 2.265 177.883 175.800 -0.304 0.000 1.146 204 F CA 0.340 58.264 58.000 -0.127 0.000 1.428 204 F CB -0.113 38.810 39.000 -0.128 0.000 1.115 204 F HN -0.040 nan 8.300 nan 0.000 0.583 205 R N -0.390 120.015 120.500 -0.158 0.000 2.237 205 R HA -0.095 4.245 4.340 0.000 0.000 0.219 205 R C 0.632 176.532 176.300 -0.668 0.000 1.080 205 R CA 0.246 56.087 56.100 -0.431 0.000 0.995 205 R CB -1.253 28.692 30.300 -0.591 0.000 0.875 205 R HN 0.226 nan 8.270 nan 0.000 0.462 206 C N 2.714 121.670 119.300 -0.573 0.000 2.619 206 C HA 0.075 4.536 4.460 0.000 0.000 0.389 206 C C 1.043 175.812 174.990 -0.368 0.000 1.314 206 C CA -0.405 58.418 59.018 -0.325 0.000 1.678 206 C CB -0.849 26.876 27.740 -0.025 0.000 2.398 206 C HN 0.402 nan 8.230 nan 0.000 0.582 207 H N 3.617 122.618 119.070 -0.115 0.000 2.469 207 H HA 0.141 4.697 4.556 0.000 0.000 0.286 207 H C 1.187 176.487 175.328 -0.047 0.000 1.106 207 H CA 0.350 56.361 56.048 -0.062 0.000 1.055 207 H CB 0.216 29.944 29.762 -0.057 0.000 1.618 207 H HN 0.922 nan 8.280 nan 0.000 0.559 208 S N 0.512 116.217 115.700 0.009 0.000 3.587 208 S HA -0.180 4.290 4.470 0.000 0.000 0.337 208 S C 1.639 176.241 174.600 0.004 0.000 1.119 208 S CA 0.449 58.647 58.200 -0.003 0.000 0.976 208 S CB -1.807 61.389 63.200 -0.007 0.000 0.922 208 S HN 0.487 nan 8.310 nan 0.000 0.503 209 I N 0.103 120.675 120.570 0.004 0.000 2.248 209 I HA -0.237 3.933 4.170 0.000 0.000 0.248 209 I C 1.954 178.055 176.117 -0.027 0.000 1.107 209 I CA 1.886 63.177 61.300 -0.015 0.000 1.373 209 I CB -0.232 37.741 38.000 -0.045 0.000 1.055 209 I HN 0.528 nan 8.210 nan 0.000 0.418 210 M N -1.152 118.429 119.600 -0.032 0.000 2.908 210 M HA -0.315 4.165 4.480 0.000 0.000 0.191 210 M C 0.834 177.111 176.300 -0.038 0.000 0.619 210 M CA 0.441 55.721 55.300 -0.033 0.000 0.709 210 M CB -1.723 30.863 32.600 -0.025 0.000 2.554 210 M HN 0.264 nan 8.290 nan 0.000 0.356 211 N N 0.467 119.135 118.700 -0.054 0.000 2.137 211 N HA -0.136 4.604 4.740 0.000 0.000 0.190 211 N C 1.614 177.090 175.510 -0.057 0.000 1.017 211 N CA 2.173 55.187 53.050 -0.060 0.000 0.859 211 N CB -0.237 38.187 38.487 -0.105 0.000 1.002 211 N HN 0.831 nan 8.380 nan 0.000 0.428 212 C N -1.671 117.591 119.300 -0.063 0.000 2.429 212 C HA 0.042 4.502 4.460 0.000 0.000 0.277 212 C C 2.577 177.541 174.990 -0.045 0.000 1.262 212 C CA 0.212 59.195 59.018 -0.059 0.000 1.733 212 C CB -1.311 26.398 27.740 -0.052 0.000 2.010 212 C HN 0.279 nan 8.230 nan 0.000 0.483 213 V N 2.803 122.695 119.914 -0.037 0.000 2.719 213 V HA -0.075 4.046 4.120 0.000 0.000 0.252 213 V C 2.708 178.785 176.094 -0.027 0.000 1.065 213 V CA 2.528 64.809 62.300 -0.031 0.000 1.086 213 V CB -0.498 31.307 31.823 -0.029 0.000 0.700 213 V HN 0.808 nan 8.190 nan 0.000 0.467 214 S N 0.360 116.044 115.700 -0.027 0.000 2.428 214 S HA -0.095 4.375 4.470 0.000 0.000 0.230 214 S C 1.753 176.340 174.600 -0.022 0.000 1.014 214 S CA 1.374 59.562 58.200 -0.021 0.000 0.957 214 S CB -0.129 63.062 63.200 -0.016 0.000 0.784 214 S HN 0.884 nan 8.310 nan 0.000 0.499 215 V N -1.198 118.699 119.914 -0.028 0.000 3.471 215 V HA 0.320 4.440 4.120 0.000 0.000 0.258 215 V C 1.321 177.393 176.094 -0.037 0.000 1.192 215 V CA -0.305 61.977 62.300 -0.030 0.000 1.116 215 V CB -1.300 30.503 31.823 -0.033 0.000 0.792 215 V HN 0.620 nan 8.190 nan 0.000 0.459 216 C N 5.003 124.280 119.300 -0.038 0.000 2.638 216 C HA 0.326 4.786 4.460 0.000 0.000 0.410 216 C C 0.236 175.203 174.990 -0.040 0.000 1.404 216 C CA -0.461 58.532 59.018 -0.042 0.000 1.651 216 C CB 0.402 28.119 27.740 -0.038 0.000 2.495 216 C HN 0.561 nan 8.230 nan 0.000 0.606 217 P HA -0.050 nan 4.420 nan 0.000 0.230 217 P C 0.664 177.940 177.300 -0.040 0.000 1.158 217 P CA 1.322 64.398 63.100 -0.040 0.000 0.769 217 P CB -0.005 31.668 31.700 -0.044 0.000 0.807 218 K N -0.808 119.565 120.400 -0.045 0.000 2.372 218 K HA 0.261 4.582 4.320 0.000 0.000 0.200 218 K C 1.307 177.880 176.600 -0.045 0.000 1.022 218 K CA 0.263 56.519 56.287 -0.052 0.000 1.125 218 K CB -0.641 31.817 32.500 -0.069 0.000 0.855 218 K HN 0.178 nan 8.250 nan 0.000 0.524 219 G N 1.938 110.717 108.800 -0.036 0.000 2.225 219 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 219 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 219 G C 0.091 174.975 174.900 -0.026 0.000 1.024 219 G CA 0.268 45.351 45.100 -0.028 0.000 0.784 219 G HN 0.247 nan 8.290 nan 0.000 0.507 220 L N -0.555 120.650 121.223 -0.030 0.000 2.439 220 L HA 0.485 4.825 4.340 0.000 0.000 0.259 220 L C 0.581 177.442 176.870 -0.015 0.000 1.129 220 L CA -0.952 53.875 54.840 -0.022 0.000 0.803 220 L CB 0.979 43.021 42.059 -0.029 0.000 1.161 220 L HN 0.127 nan 8.230 nan 0.000 0.462 221 N N 1.168 119.866 118.700 -0.003 0.000 2.851 221 N HA 0.264 5.005 4.740 0.000 0.000 0.248 221 N C -2.196 173.306 175.510 -0.012 0.000 1.221 221 N CA -1.876 51.168 53.050 -0.010 0.000 0.847 221 N CB 1.356 39.838 38.487 -0.008 0.000 1.150 221 N HN 0.175 nan 8.380 nan 0.000 0.507 222 P HA -0.029 nan 4.420 nan 0.000 0.218 222 P C 1.090 178.361 177.300 -0.048 0.000 1.149 222 P CA 1.148 64.234 63.100 -0.023 0.000 0.817 222 P CB 0.387 32.071 31.700 -0.027 0.000 0.785 223 T N -0.504 114.018 114.554 -0.053 0.000 2.665 223 T HA -0.209 4.142 4.350 0.000 0.000 0.268 223 T C 1.896 176.519 174.700 -0.128 0.000 1.035 223 T CA 1.284 63.339 62.100 -0.074 0.000 1.151 223 T CB -0.488 68.342 68.868 -0.062 0.000 0.862 223 T HN 0.137 nan 8.240 nan 0.000 0.438 224 R N 0.773 121.196 120.500 -0.127 0.000 2.081 224 R HA -0.030 4.310 4.340 0.000 0.000 0.235 224 R C 2.676 178.798 176.300 -0.297 0.000 1.131 224 R CA 1.373 57.345 56.100 -0.214 0.000 0.960 224 R CB -0.461 29.768 30.300 -0.118 0.000 0.856 224 R HN 0.403 nan 8.270 nan 0.000 0.436 225 A N 1.054 123.779 122.820 -0.157 0.000 1.902 225 A HA -0.146 4.174 4.320 0.000 0.000 0.217 225 A C 2.139 179.501 177.584 -0.370 0.000 1.181 225 A CA 1.333 53.222 52.037 -0.246 0.000 0.623 225 A CB -0.475 18.524 19.000 -0.001 0.000 0.818 225 A HN 0.329 nan 8.150 nan 0.000 0.443 226 I N -0.210 120.227 120.570 -0.222 0.000 2.163 226 I HA -0.228 3.942 4.170 0.000 0.000 0.243 226 I C 2.738 178.702 176.117 -0.256 0.000 1.085 226 I CA 1.170 62.348 61.300 -0.203 0.000 1.347 226 I CB -0.707 37.220 38.000 -0.121 0.000 1.044 226 I HN 0.394 nan 8.210 nan 0.000 0.408 227 G N 0.171 108.804 108.800 -0.278 0.000 2.469 227 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 227 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 227 G C 1.523 176.243 174.900 -0.300 0.000 1.150 227 G CA 0.969 45.896 45.100 -0.289 0.000 0.763 227 G HN 0.380 nan 8.290 nan 0.000 0.561 228 H N 0.331 119.198 119.070 -0.338 0.000 2.389 228 H HA 0.057 4.613 4.556 0.000 0.000 0.299 228 H C 2.737 177.882 175.328 -0.305 0.000 1.081 228 H CA 1.014 56.827 56.048 -0.391 0.000 1.345 228 H CB -0.156 29.126 29.762 -0.800 0.000 1.393 228 H HN 0.367 nan 8.280 nan 0.000 0.520 229 I N 0.692 121.120 120.570 -0.236 0.000 2.252 229 I HA -0.232 3.938 4.170 0.000 0.000 0.245 229 I C 2.382 178.440 176.117 -0.099 0.000 1.102 229 I CA 1.068 62.300 61.300 -0.113 0.000 1.385 229 I CB -0.137 37.789 38.000 -0.125 0.000 1.064 229 I HN 0.119 nan 8.210 nan 0.000 0.414 230 K N 0.554 120.854 120.400 -0.167 0.000 2.063 230 K HA -0.145 4.175 4.320 0.000 0.000 0.208 230 K C 2.308 178.914 176.600 0.010 0.000 1.048 230 K CA 1.762 57.972 56.287 -0.129 0.000 0.928 230 K CB -0.183 32.225 32.500 -0.152 0.000 0.713 230 K HN 0.187 nan 8.250 nan 0.000 0.442 231 S N 1.137 116.838 115.700 0.002 0.000 2.368 231 S HA -0.139 4.331 4.470 0.000 0.000 0.225 231 S C 1.944 176.580 174.600 0.060 0.000 1.030 231 S CA 1.409 59.635 58.200 0.043 0.000 0.999 231 S CB -0.147 63.088 63.200 0.059 0.000 0.844 231 S HN 0.243 nan 8.310 nan 0.000 0.459 232 M N 0.744 120.381 119.600 0.062 0.000 2.117 232 M HA -0.059 4.422 4.480 0.000 0.000 0.262 232 M C 1.994 178.336 176.300 0.070 0.000 1.065 232 M CA 1.311 56.654 55.300 0.072 0.000 1.114 232 M CB -0.621 32.035 32.600 0.094 0.000 1.361 232 M HN 0.239 nan 8.290 nan 0.000 0.408 233 L N -0.053 121.215 121.223 0.075 0.000 2.042 233 L HA -0.236 4.104 4.340 0.000 0.000 0.210 233 L C 2.366 179.305 176.870 0.116 0.000 1.076 233 L CA 1.166 56.073 54.840 0.111 0.000 0.749 233 L CB -0.695 41.464 42.059 0.167 0.000 0.893 233 L HN 0.351 nan 8.230 nan 0.000 0.432 234 L N -0.937 120.354 121.223 0.114 0.000 2.027 234 L HA -0.222 4.118 4.340 0.000 0.000 0.206 234 L C 2.667 179.572 176.870 0.058 0.000 1.074 234 L CA 1.087 55.978 54.840 0.086 0.000 0.745 234 L CB -0.552 41.554 42.059 0.078 0.000 0.898 234 L HN 0.289 nan 8.230 nan 0.000 0.433 235 Q N 0.535 120.369 119.800 0.056 0.000 2.152 235 Q HA -0.257 4.084 4.340 0.000 0.000 0.206 235 Q C 2.234 178.258 176.000 0.040 0.000 0.985 235 Q CA 1.890 57.720 55.803 0.044 0.000 0.863 235 Q CB -0.126 28.639 28.738 0.045 0.000 0.904 235 Q HN 0.278 nan 8.270 nan 0.000 0.422 236 R N -1.184 119.344 120.500 0.047 0.000 2.112 236 R HA 0.072 4.412 4.340 0.000 0.000 0.216 236 R C 0.866 177.189 176.300 0.039 0.000 1.080 236 R CA 1.291 57.416 56.100 0.042 0.000 0.996 236 R CB 0.256 30.584 30.300 0.046 0.000 0.902 236 R HN 0.231 nan 8.270 nan 0.000 0.449 237 N N -0.647 118.080 118.700 0.045 0.000 2.181 237 N HA 0.175 4.915 4.740 0.000 0.000 0.207 237 N C -0.590 174.935 175.510 0.025 0.000 1.182 237 N CA 0.353 53.425 53.050 0.038 0.000 0.893 237 N CB 1.585 40.102 38.487 0.050 0.000 1.032 237 N HN 0.154 nan 8.380 nan 0.000 0.513 238 A N 0.000 122.835 122.820 0.025 0.000 2.254 238 A HA 0.000 4.320 4.320 0.000 0.000 0.244 238 A CA 0.000 52.045 52.037 0.013 0.000 0.836 238 A CB 0.000 19.008 19.000 0.014 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486