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 1mam_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IRNKADGYTT EYSASVKGRF TISRDNSQSI LYLQMNTLRA EDSATYYcTR DATA SEQUENCE DPYGPAAYWG QGTLVTVSAA KTTPPSVYPL APGCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPESVTVTW NSGSLSSSVH TFPALLQSGL YTMSSSVTVP SSTWPSQTVT DATA SEQUENCE cSVAHPASST TVDKKLE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.579 176.600 -0.034 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 V N 2.818 122.658 119.914 -0.123 0.000 2.443 2 V HA 0.331 4.368 4.120 -0.137 0.000 0.272 2 V C -0.363 175.519 176.094 -0.354 0.000 1.002 2 V CA -0.497 61.677 62.300 -0.211 0.000 0.840 2 V CB 1.300 32.884 31.823 -0.399 0.000 1.042 2 V HN 0.398 nan 8.190 nan 0.000 0.446 3 K N 4.512 124.857 120.400 -0.091 0.000 2.143 3 K HA 0.771 5.008 4.320 -0.137 0.000 0.272 3 K C -1.040 175.595 176.600 0.058 0.000 1.001 3 K CA -0.377 55.905 56.287 -0.008 0.000 0.915 3 K CB 1.215 33.728 32.500 0.021 0.000 1.047 3 K HN 0.513 nan 8.250 nan 0.000 0.458 4 L N 3.228 124.544 121.223 0.154 0.000 2.491 4 L HA 0.453 4.710 4.340 -0.137 0.000 0.267 4 L C -1.167 175.783 176.870 0.133 0.000 0.971 4 L CA -1.212 53.719 54.840 0.150 0.000 0.857 4 L CB 1.505 43.688 42.059 0.207 0.000 1.226 4 L HN 0.233 nan 8.230 nan 0.000 0.408 5 V N 0.920 120.872 119.914 0.064 0.000 2.409 5 V HA 0.420 4.457 4.120 -0.137 0.000 0.291 5 V C -0.208 175.911 176.094 0.043 0.000 1.020 5 V CA -0.692 61.642 62.300 0.057 0.000 0.848 5 V CB 1.702 33.545 31.823 0.034 0.000 0.990 5 V HN 0.647 nan 8.190 nan 0.000 0.430 6 E N 1.906 122.143 120.200 0.062 0.000 2.313 6 E HA 0.583 4.850 4.350 -0.137 0.000 0.272 6 E C 0.544 177.196 176.600 0.087 0.000 1.038 6 E CA -0.207 56.257 56.400 0.107 0.000 0.863 6 E CB 1.730 31.529 29.700 0.164 0.000 1.060 6 E HN 0.596 nan 8.360 nan 0.000 0.402 7 S N 0.680 116.437 115.700 0.095 0.000 2.684 7 S HA 0.178 4.566 4.470 -0.137 0.000 0.268 7 S C 1.261 175.871 174.600 0.017 0.000 1.075 7 S CA 0.212 58.438 58.200 0.044 0.000 1.184 7 S CB 0.431 63.648 63.200 0.029 0.000 1.129 7 S HN 0.584 nan 8.310 nan 0.000 0.630 8 G N 1.363 110.161 108.800 -0.004 0.000 3.327 8 G HA2 0.438 4.316 3.960 -0.137 0.000 0.240 8 G HA3 0.438 4.316 3.960 -0.137 0.000 0.240 8 G C 0.621 175.472 174.900 -0.082 0.000 1.222 8 G CA 0.177 45.246 45.100 -0.051 0.000 0.871 8 G HN 0.508 nan 8.290 nan 0.000 0.525 9 G N -1.011 107.752 108.800 -0.061 0.000 2.651 9 G HA2 0.603 4.480 3.960 -0.137 0.000 0.260 9 G HA3 0.603 4.480 3.960 -0.137 0.000 0.260 9 G C 0.398 175.263 174.900 -0.059 0.000 1.216 9 G CA 0.334 45.395 45.100 -0.067 0.000 0.913 9 G HN 1.110 nan 8.290 nan 0.000 0.535 10 G N -1.549 107.220 108.800 -0.052 0.000 2.350 10 G HA2 0.246 4.124 3.960 -0.137 0.000 0.282 10 G HA3 0.246 4.124 3.960 -0.137 0.000 0.282 10 G C -1.307 173.573 174.900 -0.032 0.000 1.314 10 G CA -0.762 44.309 45.100 -0.048 0.000 0.915 10 G HN 0.864 nan 8.290 nan 0.000 0.499 11 L N 0.855 122.067 121.223 -0.018 0.000 2.305 11 L HA 0.664 4.921 4.340 -0.137 0.000 0.281 11 L C 0.056 176.940 176.870 0.023 0.000 1.085 11 L CA -0.786 54.068 54.840 0.024 0.000 0.813 11 L CB 1.048 43.147 42.059 0.066 0.000 1.157 11 L HN 0.562 nan 8.230 nan 0.000 0.436 12 V N 2.448 122.381 119.914 0.031 0.000 2.914 12 V HA 0.456 4.494 4.120 -0.137 0.000 0.314 12 V C -0.423 175.696 176.094 0.042 0.000 1.084 12 V CA -1.002 61.308 62.300 0.016 0.000 0.963 12 V CB 1.741 33.552 31.823 -0.019 0.000 1.025 12 V HN 0.686 nan 8.190 nan 0.000 0.432 13 Q N 2.215 122.034 119.800 0.032 0.000 2.256 13 Q HA 0.499 4.756 4.340 -0.137 0.000 0.232 13 Q C -2.610 173.407 176.000 0.029 0.000 0.965 13 Q CA -1.608 54.217 55.803 0.038 0.000 0.908 13 Q CB 1.403 30.158 28.738 0.027 0.000 1.209 13 Q HN 0.561 nan 8.270 nan 0.000 0.489 14 P HA 0.090 nan 4.420 nan 0.000 0.269 14 P C -0.063 177.247 177.300 0.017 0.000 1.209 14 P CA 1.016 64.132 63.100 0.027 0.000 0.776 14 P CB 0.606 32.322 31.700 0.027 0.000 0.876 15 G N 1.082 109.892 108.800 0.018 0.000 2.205 15 G HA2 -0.189 3.689 3.960 -0.137 0.000 0.261 15 G HA3 -0.189 3.689 3.960 -0.137 0.000 0.261 15 G C 0.671 175.573 174.900 0.002 0.000 0.980 15 G CA 0.010 45.116 45.100 0.010 0.000 0.632 15 G HN 0.900 nan 8.290 nan 0.000 0.533 16 G N -0.297 108.502 108.800 -0.001 0.000 2.580 16 G HA2 0.693 4.570 3.960 -0.137 0.000 0.278 16 G HA3 0.693 4.570 3.960 -0.137 0.000 0.278 16 G C 0.234 175.117 174.900 -0.029 0.000 1.212 16 G CA 0.844 45.935 45.100 -0.015 0.000 0.939 16 G HN 1.512 nan 8.290 nan 0.000 0.513 17 S N -1.230 114.438 115.700 -0.052 0.000 2.632 17 S HA 0.815 5.203 4.470 -0.137 0.000 0.289 17 S C -0.918 173.612 174.600 -0.118 0.000 1.115 17 S CA -0.881 57.267 58.200 -0.088 0.000 0.889 17 S CB 2.130 65.283 63.200 -0.078 0.000 1.116 17 S HN 0.555 nan 8.310 nan 0.000 0.486 18 L N 0.680 121.795 121.223 -0.179 0.000 2.505 18 L HA 0.532 4.790 4.340 -0.137 0.000 0.259 18 L C -0.869 175.853 176.870 -0.246 0.000 0.952 18 L CA -0.524 54.197 54.840 -0.198 0.000 0.840 18 L CB 2.572 44.492 42.059 -0.231 0.000 1.358 18 L HN 0.766 nan 8.230 nan 0.000 0.409 19 R N 2.860 123.249 120.500 -0.185 0.000 2.215 19 R HA 0.502 4.760 4.340 -0.137 0.000 0.336 19 R C -1.456 174.758 176.300 -0.143 0.000 0.996 19 R CA -0.702 55.307 56.100 -0.151 0.000 0.847 19 R CB 0.933 31.180 30.300 -0.087 0.000 1.127 19 R HN 0.351 nan 8.270 nan 0.000 0.465 20 L N 3.206 124.285 121.223 -0.240 0.000 2.307 20 L HA 0.373 4.631 4.340 -0.137 0.000 0.282 20 L C -0.303 176.573 176.870 0.010 0.000 1.051 20 L CA 0.245 54.942 54.840 -0.239 0.000 0.804 20 L CB 1.831 43.494 42.059 -0.660 0.000 1.197 20 L HN 0.717 nan 8.230 nan 0.000 0.431 21 S N 1.933 117.712 115.700 0.131 0.000 2.566 21 S HA 0.679 5.066 4.470 -0.137 0.000 0.298 21 S C -0.785 173.901 174.600 0.143 0.000 1.083 21 S CA -0.846 57.410 58.200 0.094 0.000 0.978 21 S CB 1.666 64.895 63.200 0.049 0.000 1.073 21 S HN 0.697 nan 8.310 nan 0.000 0.491 22 c N 2.563 121.166 118.600 0.005 0.000 2.364 22 c HA 0.850 5.337 4.570 -0.137 0.000 0.324 22 c C 0.233 174.246 174.090 -0.129 0.000 1.234 22 c CA -0.070 56.242 56.329 -0.028 0.000 1.417 22 c CB -0.345 42.095 42.510 -0.116 0.000 2.101 22 c HN 1.195 nan 8.230 nan 0.000 0.466 23 A N 4.607 127.369 122.820 -0.096 0.000 2.312 23 A HA 0.925 5.162 4.320 -0.137 0.000 0.328 23 A C 0.186 177.709 177.584 -0.103 0.000 1.158 23 A CA -0.031 51.921 52.037 -0.141 0.000 0.821 23 A CB 1.008 19.947 19.000 -0.101 0.000 1.170 23 A HN 1.282 nan 8.150 nan 0.000 0.490 24 T N -1.233 113.217 114.554 -0.173 0.000 2.896 24 T HA 0.861 5.128 4.350 -0.137 0.000 0.297 24 T C -0.555 174.006 174.700 -0.233 0.000 1.108 24 T CA -0.101 61.928 62.100 -0.119 0.000 1.004 24 T CB 1.527 70.336 68.868 -0.099 0.000 1.159 24 T HN 1.676 nan 8.240 nan 0.000 0.499 25 S N -0.967 114.609 115.700 -0.205 0.000 2.558 25 S HA 0.693 5.080 4.470 -0.137 0.000 0.277 25 S C 0.547 175.074 174.600 -0.121 0.000 1.143 25 S CA -0.382 57.688 58.200 -0.216 0.000 0.865 25 S CB 0.937 64.069 63.200 -0.114 0.000 1.102 25 S HN 2.466 nan 8.310 nan 0.000 0.454 26 G N 0.478 109.207 108.800 -0.119 0.000 2.132 26 G HA2 -0.020 3.858 3.960 -0.137 0.000 0.234 26 G HA3 -0.020 3.858 3.960 -0.137 0.000 0.234 26 G C -0.303 174.687 174.900 0.151 0.000 0.989 26 G CA 0.493 45.601 45.100 0.013 0.000 0.676 26 G HN 1.977 nan 8.290 nan 0.000 0.522 27 F N -2.770 117.187 119.950 0.012 0.000 2.773 27 F HA 0.719 5.164 4.527 -0.138 0.000 0.314 27 F C -0.187 175.717 175.800 0.174 0.000 1.160 27 F CA -0.995 57.057 58.000 0.087 0.000 0.920 27 F CB 0.470 39.483 39.000 0.021 0.000 1.323 27 F HN 0.018 nan 8.300 nan 0.000 0.457 28 T N 2.866 117.686 114.554 0.443 0.000 2.776 28 T HA 0.110 4.377 4.350 -0.137 0.000 0.292 28 T C 0.567 175.554 174.700 0.479 0.000 0.921 28 T CA -0.094 62.182 62.100 0.294 0.000 1.038 28 T CB -0.197 68.802 68.868 0.218 0.000 0.910 28 T HN 0.610 nan 8.240 nan 0.000 0.536 29 F N 3.519 123.496 119.950 0.046 0.000 2.202 29 F HA -0.149 4.296 4.527 -0.137 0.000 0.301 29 F C 2.227 178.190 175.800 0.272 0.000 1.082 29 F CA 1.362 59.471 58.000 0.183 0.000 1.313 29 F CB -0.475 38.444 39.000 -0.135 0.000 1.024 29 F HN 0.456 nan 8.300 nan 0.000 0.495 30 T N 0.014 114.626 114.554 0.097 0.000 2.881 30 T HA -0.162 4.106 4.350 -0.137 0.000 0.270 30 T C 1.224 175.968 174.700 0.072 0.000 1.068 30 T CA 1.664 63.811 62.100 0.077 0.000 1.131 30 T CB -0.360 68.616 68.868 0.180 0.000 0.871 30 T HN 0.287 nan 8.240 nan 0.000 0.479 31 D N -0.548 119.855 120.400 0.005 0.000 2.277 31 D HA 0.066 4.623 4.640 -0.137 0.000 0.208 31 D C -0.175 175.882 176.300 -0.405 0.000 0.962 31 D CA 0.740 54.589 54.000 -0.251 0.000 0.865 31 D CB 0.099 40.615 40.800 -0.473 0.000 0.939 31 D HN 0.432 nan 8.370 nan 0.000 0.510 32 Y N -0.757 119.610 120.300 0.111 0.000 2.446 32 Y HA 0.322 4.790 4.550 -0.137 0.000 0.338 32 Y C -0.152 175.835 175.900 0.144 0.000 1.055 32 Y CA -1.253 56.920 58.100 0.123 0.000 1.101 32 Y CB 0.618 39.133 38.460 0.090 0.000 1.221 32 Y HN -0.193 nan 8.280 nan 0.000 0.460 33 Y N 2.989 123.348 120.300 0.098 0.000 2.526 33 Y HA 0.131 4.599 4.550 -0.138 0.000 0.330 33 Y C 0.039 175.982 175.900 0.071 0.000 1.156 33 Y CA -0.198 57.916 58.100 0.024 0.000 1.419 33 Y CB 0.326 38.731 38.460 -0.092 0.000 1.250 33 Y HN 0.334 nan 8.280 nan 0.000 0.540 34 M N 3.085 122.802 119.600 0.194 0.000 2.243 34 M HA 0.290 4.687 4.480 -0.137 0.000 0.324 34 M C -0.439 175.960 176.300 0.164 0.000 1.031 34 M CA -0.400 54.978 55.300 0.131 0.000 0.949 34 M CB 1.666 34.322 32.600 0.093 0.000 1.615 34 M HN 0.524 nan 8.290 nan 0.000 0.430 35 S N 2.353 118.094 115.700 0.067 0.000 2.542 35 S HA 0.768 5.155 4.470 -0.137 0.000 0.293 35 S C -1.978 172.567 174.600 -0.093 0.000 1.089 35 S CA -0.451 57.844 58.200 0.160 0.000 0.961 35 S CB 1.163 64.541 63.200 0.298 0.000 1.062 35 S HN 0.604 nan 8.310 nan 0.000 0.483 36 W N 2.685 124.029 121.300 0.073 0.000 2.587 36 W HA 0.673 5.250 4.660 -0.138 0.000 0.324 36 W C -0.706 175.809 176.519 -0.006 0.000 1.040 36 W CA -0.470 56.895 57.345 0.033 0.000 1.222 36 W CB 1.573 31.078 29.460 0.075 0.000 1.381 36 W HN 0.384 nan 8.180 nan 0.000 0.483 37 V N 3.356 123.430 119.914 0.267 0.000 3.126 37 V HA 0.713 4.751 4.120 -0.137 0.000 0.314 37 V C -0.326 175.929 176.094 0.268 0.000 1.138 37 V CA -1.403 61.023 62.300 0.209 0.000 1.034 37 V CB 2.210 34.059 31.823 0.043 0.000 1.075 37 V HN 0.585 nan 8.190 nan 0.000 0.442 38 R N 1.237 121.839 120.500 0.169 0.000 2.739 38 R HA 0.723 4.980 4.340 -0.137 0.000 0.271 38 R C -1.436 174.921 176.300 0.096 0.000 1.010 38 R CA -0.919 55.167 56.100 -0.023 0.000 0.897 38 R CB 2.139 32.088 30.300 -0.584 0.000 1.236 38 R HN 0.610 nan 8.270 nan 0.000 0.466 39 Q N 1.893 121.743 119.800 0.084 0.000 2.363 39 Q HA 0.419 4.677 4.340 -0.137 0.000 0.265 39 Q C -2.469 173.548 176.000 0.027 0.000 1.032 39 Q CA -2.326 53.546 55.803 0.115 0.000 0.746 39 Q CB 2.278 31.151 28.738 0.226 0.000 1.237 39 Q HN 0.432 nan 8.270 nan 0.000 0.475 40 P HA 0.111 nan 4.420 nan 0.000 0.270 40 P C -2.574 174.757 177.300 0.052 0.000 1.223 40 P CA -1.118 61.998 63.100 0.028 0.000 0.785 40 P CB 0.074 31.797 31.700 0.037 0.000 0.923 41 P HA 0.114 nan 4.420 nan 0.000 0.267 41 P C 0.925 178.262 177.300 0.062 0.000 1.209 41 P CA 1.471 64.611 63.100 0.067 0.000 0.763 41 P CB 0.029 31.776 31.700 0.079 0.000 0.816 42 G N 3.196 112.031 108.800 0.059 0.000 4.240 42 G HA2 -0.197 3.680 3.960 -0.137 0.000 0.254 42 G HA3 -0.197 3.680 3.960 -0.137 0.000 0.254 42 G C -0.193 174.737 174.900 0.050 0.000 1.712 42 G CA -0.545 44.586 45.100 0.051 0.000 1.374 42 G HN 0.489 nan 8.290 nan 0.000 0.631 43 K N 1.997 122.428 120.400 0.051 0.000 2.443 43 K HA 0.414 4.652 4.320 -0.137 0.000 0.268 43 K C 1.088 177.722 176.600 0.057 0.000 0.971 43 K CA 0.501 56.818 56.287 0.051 0.000 0.902 43 K CB -0.160 32.372 32.500 0.052 0.000 0.950 43 K HN 1.173 nan 8.250 nan 0.000 0.525 44 A N 1.364 124.218 122.820 0.056 0.000 2.346 44 A HA 0.210 4.447 4.320 -0.137 0.000 0.255 44 A C 0.355 177.991 177.584 0.088 0.000 1.113 44 A CA -0.342 51.733 52.037 0.062 0.000 0.798 44 A CB 0.009 19.043 19.000 0.056 0.000 1.073 44 A HN 0.557 nan 8.150 nan 0.000 0.502 45 L N 0.345 121.630 121.223 0.104 0.000 2.397 45 L HA 0.302 4.560 4.340 -0.137 0.000 0.271 45 L C 0.700 177.671 176.870 0.168 0.000 1.148 45 L CA 0.207 55.142 54.840 0.159 0.000 0.825 45 L CB 0.660 42.835 42.059 0.194 0.000 1.117 45 L HN 0.798 nan 8.230 nan 0.000 0.456 46 E N 2.577 122.890 120.200 0.188 0.000 2.220 46 E HA 0.105 4.373 4.350 -0.137 0.000 0.256 46 E C -1.530 175.225 176.600 0.259 0.000 0.881 46 E CA -0.760 55.756 56.400 0.193 0.000 0.766 46 E CB 1.147 30.923 29.700 0.127 0.000 1.187 46 E HN 0.478 nan 8.360 nan 0.000 0.419 47 W N 6.256 127.629 121.300 0.122 0.000 2.216 47 W HA 0.189 4.766 4.660 -0.138 0.000 0.326 47 W C -0.384 176.226 176.519 0.151 0.000 1.319 47 W CA -0.064 57.364 57.345 0.138 0.000 1.213 47 W CB 0.589 30.122 29.460 0.123 0.000 1.171 47 W HN 0.646 nan 8.180 nan 0.000 0.557 48 L N 4.808 125.724 121.223 -0.511 0.000 2.362 48 L HA 0.546 4.804 4.340 -0.137 0.000 0.204 48 L C 1.167 177.419 176.870 -1.029 0.000 1.060 48 L CA 0.489 55.039 54.840 -0.483 0.000 0.827 48 L CB -0.499 41.568 42.059 0.014 0.000 1.027 48 L HN 0.643 nan 8.230 nan 0.000 0.474 49 G N -0.197 107.781 108.800 -1.371 0.000 2.404 49 G HA2 0.392 4.270 3.960 -0.137 0.000 0.298 49 G HA3 0.392 4.270 3.960 -0.137 0.000 0.298 49 G C -1.701 173.113 174.900 -0.143 0.000 1.577 49 G CA -0.657 43.887 45.100 -0.926 0.000 0.847 49 G HN -0.064 nan 8.290 nan 0.000 0.598 50 F N -0.227 119.838 119.950 0.191 0.000 2.631 50 F HA 0.911 5.355 4.527 -0.138 0.000 0.328 50 F C -0.655 175.161 175.800 0.025 0.000 1.067 50 F CA -2.336 55.798 58.000 0.224 0.000 0.969 50 F CB 1.804 41.047 39.000 0.404 0.000 1.332 50 F HN 0.526 nan 8.300 nan 0.000 0.490 51 I N 2.182 122.986 120.570 0.389 0.000 2.436 51 I HA 0.453 4.541 4.170 -0.137 0.000 0.289 51 I C -0.083 176.044 176.117 0.017 0.000 1.010 51 I CA -0.704 60.718 61.300 0.204 0.000 1.098 51 I CB 1.392 39.479 38.000 0.145 0.000 1.266 51 I HN 0.684 nan 8.210 nan 0.000 0.434 52 R N 4.186 124.584 120.500 -0.171 0.000 2.919 52 R HA 0.135 4.393 4.340 -0.137 0.000 0.284 52 R C -0.306 175.856 176.300 -0.230 0.000 1.104 52 R CA -0.275 55.423 56.100 -0.670 0.000 1.207 52 R CB 0.173 30.196 30.300 -0.461 0.000 1.162 52 R HN 0.690 nan 8.270 nan 0.000 0.561 53 N N 0.255 118.815 118.700 -0.233 0.000 2.459 53 N HA 0.070 4.727 4.740 -0.137 0.000 0.288 53 N C -1.000 174.324 175.510 -0.310 0.000 1.186 53 N CA -0.744 52.283 53.050 -0.039 0.000 0.917 53 N CB 0.864 39.369 38.487 0.030 0.000 1.219 53 N HN 0.317 nan 8.380 nan 0.000 0.525 54 K N 0.211 120.357 120.400 -0.425 0.000 2.361 54 K HA 0.234 4.471 4.320 -0.137 0.000 0.283 54 K C -0.332 176.115 176.600 -0.255 0.000 1.078 54 K CA 0.477 56.425 56.287 -0.565 0.000 1.041 54 K CB -0.527 31.812 32.500 -0.270 0.000 0.932 54 K HN 0.747 nan 8.250 nan 0.000 0.462 55 A N 3.651 126.325 122.820 -0.242 0.000 1.920 55 A HA -0.034 4.203 4.320 -0.137 0.000 0.204 55 A C 1.014 178.524 177.584 -0.124 0.000 1.850 55 A CA -0.150 51.803 52.037 -0.140 0.000 1.593 55 A CB -0.143 18.800 19.000 -0.094 0.000 1.470 55 A HN 0.725 nan 8.150 nan 0.000 0.377 56 D N 0.605 120.923 120.400 -0.138 0.000 2.349 56 D HA 0.376 4.934 4.640 -0.137 0.000 0.214 56 D C 1.135 177.336 176.300 -0.165 0.000 1.063 56 D CA 1.296 55.223 54.000 -0.121 0.000 0.847 56 D CB 0.489 41.241 40.800 -0.080 0.000 0.933 56 D HN 0.931 nan 8.370 nan 0.000 0.513 57 G N 0.878 109.523 108.800 -0.258 0.000 2.692 57 G HA2 -0.326 3.552 3.960 -0.137 0.000 0.248 57 G HA3 -0.326 3.552 3.960 -0.137 0.000 0.248 57 G C -0.436 174.212 174.900 -0.419 0.000 1.340 57 G CA -0.269 44.642 45.100 -0.315 0.000 0.896 57 G HN 0.334 nan 8.290 nan 0.000 0.570 58 Y N 1.731 122.017 120.300 -0.024 0.000 2.813 58 Y HA 0.441 4.909 4.550 -0.137 0.000 0.378 58 Y C 1.696 177.583 175.900 -0.022 0.000 1.023 58 Y CA 0.059 58.134 58.100 -0.042 0.000 1.567 58 Y CB -0.112 38.337 38.460 -0.019 0.000 1.492 58 Y HN 0.795 nan 8.280 nan 0.000 0.533 59 T N -1.497 113.090 114.554 0.056 0.000 2.932 59 T HA 0.305 4.572 4.350 -0.137 0.000 0.312 59 T C 0.499 175.234 174.700 0.060 0.000 1.071 59 T CA -0.558 61.578 62.100 0.060 0.000 1.128 59 T CB 1.049 69.940 68.868 0.038 0.000 0.984 59 T HN 0.366 nan 8.240 nan 0.000 0.549 60 T N 0.360 114.924 114.554 0.017 0.000 2.888 60 T HA 0.658 4.925 4.350 -0.137 0.000 0.284 60 T C -0.615 173.884 174.700 -0.334 0.000 1.017 60 T CA -0.982 61.027 62.100 -0.152 0.000 1.022 60 T CB 1.783 70.514 68.868 -0.228 0.000 1.013 60 T HN 0.634 nan 8.240 nan 0.000 0.465 61 E N 0.525 120.337 120.200 -0.648 0.000 2.207 61 E HA 0.661 4.929 4.350 -0.137 0.000 0.270 61 E C -1.661 174.497 176.600 -0.737 0.000 0.927 61 E CA -0.645 55.390 56.400 -0.609 0.000 0.799 61 E CB 1.149 30.291 29.700 -0.930 0.000 1.172 61 E HN 0.675 nan 8.360 nan 0.000 0.404 62 Y N -0.445 119.791 120.300 -0.107 0.000 2.562 62 Y HA 0.387 4.855 4.550 -0.138 0.000 0.345 62 Y C 0.053 175.841 175.900 -0.187 0.000 1.045 62 Y CA -0.986 56.974 58.100 -0.233 0.000 1.028 62 Y CB 1.897 40.270 38.460 -0.145 0.000 1.297 62 Y HN 0.475 nan 8.280 nan 0.000 0.463 63 S N 0.344 115.958 115.700 -0.143 0.000 2.632 63 S HA 0.583 4.971 4.470 -0.137 0.000 0.271 63 S C 1.191 175.804 174.600 0.021 0.000 1.260 63 S CA -0.222 58.007 58.200 0.048 0.000 1.010 63 S CB 1.541 64.770 63.200 0.049 0.000 0.965 63 S HN 0.975 nan 8.310 nan 0.000 0.534 64 A N 2.300 125.151 122.820 0.051 0.000 1.940 64 A HA -0.150 4.088 4.320 -0.137 0.000 0.221 64 A C 2.310 179.863 177.584 -0.051 0.000 1.190 64 A CA 2.506 54.548 52.037 0.009 0.000 0.647 64 A CB -1.791 17.224 19.000 0.025 0.000 0.821 64 A HN 0.917 nan 8.150 nan 0.000 0.457 65 S N -1.271 114.389 115.700 -0.067 0.000 2.399 65 S HA -0.088 4.300 4.470 -0.137 0.000 0.231 65 S C 1.694 176.132 174.600 -0.269 0.000 1.022 65 S CA 1.704 59.828 58.200 -0.128 0.000 0.983 65 S CB -0.300 62.845 63.200 -0.092 0.000 0.803 65 S HN 1.129 nan 8.310 nan 0.000 0.480 66 V N -2.056 117.650 119.914 -0.346 0.000 3.604 66 V HA 0.384 4.422 4.120 -0.137 0.000 0.277 66 V C 0.403 176.221 176.094 -0.460 0.000 1.399 66 V CA -0.386 61.518 62.300 -0.659 0.000 1.034 66 V CB -0.409 30.890 31.823 -0.875 0.000 0.824 66 V HN 0.091 nan 8.190 nan 0.000 0.439 67 K N 1.412 121.648 120.400 -0.274 0.000 2.530 67 K HA 0.304 4.542 4.320 -0.137 0.000 0.280 67 K C 1.432 177.868 176.600 -0.274 0.000 1.004 67 K CA 1.470 57.590 56.287 -0.278 0.000 1.071 67 K CB 0.098 32.537 32.500 -0.102 0.000 0.876 67 K HN 0.792 nan 8.250 nan 0.000 0.487 68 G N 3.278 111.884 108.800 -0.324 0.000 2.347 68 G HA2 -0.365 3.513 3.960 -0.137 0.000 0.247 68 G HA3 -0.365 3.513 3.960 -0.137 0.000 0.247 68 G C 1.004 175.806 174.900 -0.163 0.000 1.037 68 G CA 0.663 45.639 45.100 -0.207 0.000 0.622 68 G HN 0.699 nan 8.290 nan 0.000 0.521 69 R N -1.050 119.344 120.500 -0.178 0.000 2.123 69 R HA 0.442 4.699 4.340 -0.137 0.000 0.209 69 R C 0.391 176.793 176.300 0.171 0.000 1.078 69 R CA 0.382 56.447 56.100 -0.058 0.000 1.028 69 R CB 0.075 30.281 30.300 -0.156 0.000 0.939 69 R HN 0.215 nan 8.270 nan 0.000 0.463 70 F N 0.155 119.980 119.950 -0.209 0.000 2.470 70 F HA 0.473 4.918 4.527 -0.138 0.000 0.329 70 F C -0.266 175.360 175.800 -0.290 0.000 1.072 70 F CA -1.174 56.709 58.000 -0.195 0.000 0.989 70 F CB 2.019 40.937 39.000 -0.137 0.000 1.193 70 F HN -0.208 nan 8.300 nan 0.000 0.481 71 T N 3.184 117.776 114.554 0.063 0.000 2.971 71 T HA 0.573 4.841 4.350 -0.137 0.000 0.304 71 T C -0.502 174.336 174.700 0.230 0.000 1.038 71 T CA -0.465 61.677 62.100 0.070 0.000 1.007 71 T CB 1.603 70.472 68.868 0.003 0.000 1.055 71 T HN 0.257 nan 8.240 nan 0.000 0.451 72 I N 2.338 123.171 120.570 0.439 0.000 2.359 72 I HA 0.573 4.660 4.170 -0.137 0.000 0.294 72 I C 0.274 176.561 176.117 0.283 0.000 0.987 72 I CA -0.445 61.054 61.300 0.331 0.000 1.225 72 I CB 1.630 39.827 38.000 0.329 0.000 1.366 72 I HN 0.556 nan 8.210 nan 0.000 0.466 73 S N 5.469 121.342 115.700 0.289 0.000 2.709 73 S HA 0.716 5.103 4.470 -0.137 0.000 0.302 73 S C -0.737 174.059 174.600 0.327 0.000 1.127 73 S CA -0.835 57.527 58.200 0.270 0.000 0.905 73 S CB 2.785 66.131 63.200 0.243 0.000 1.151 73 S HN 0.613 nan 8.310 nan 0.000 0.510 74 R N 0.636 121.300 120.500 0.273 0.000 2.668 74 R HA 0.508 4.766 4.340 -0.137 0.000 0.272 74 R C -2.482 173.959 176.300 0.235 0.000 1.019 74 R CA -0.474 55.776 56.100 0.250 0.000 0.894 74 R CB 1.765 32.094 30.300 0.048 0.000 1.228 74 R HN 0.768 nan 8.270 nan 0.000 0.460 75 D N 1.339 121.894 120.400 0.259 0.000 2.757 75 D HA 0.279 4.837 4.640 -0.137 0.000 0.249 75 D C -0.788 175.622 176.300 0.183 0.000 1.168 75 D CA -0.604 53.500 54.000 0.173 0.000 0.870 75 D CB 1.597 42.505 40.800 0.181 0.000 1.411 75 D HN 0.585 nan 8.370 nan 0.000 0.525 76 N N 1.456 120.245 118.700 0.150 0.000 2.235 76 N HA 0.116 4.773 4.740 -0.137 0.000 0.209 76 N C 0.418 175.984 175.510 0.093 0.000 1.122 76 N CA -0.013 53.162 53.050 0.207 0.000 0.845 76 N CB 0.767 39.318 38.487 0.107 0.000 1.004 76 N HN 0.232 nan 8.380 nan 0.000 0.499 77 S N -0.204 115.515 115.700 0.032 0.000 2.444 77 S HA 0.041 4.429 4.470 -0.137 0.000 0.223 77 S C 1.635 176.209 174.600 -0.044 0.000 1.054 77 S CA 0.256 58.461 58.200 0.007 0.000 0.947 77 S CB 0.047 63.255 63.200 0.013 0.000 0.850 77 S HN 0.187 nan 8.310 nan 0.000 0.527 78 Q N 1.177 120.935 119.800 -0.069 0.000 2.230 78 Q HA 0.171 4.429 4.340 -0.137 0.000 0.202 78 Q C 0.204 176.053 176.000 -0.250 0.000 0.963 78 Q CA 0.350 56.082 55.803 -0.118 0.000 0.866 78 Q CB -0.173 28.519 28.738 -0.076 0.000 0.931 78 Q HN 0.444 nan 8.270 nan 0.000 0.452 79 S N 0.073 115.535 115.700 -0.397 0.000 3.783 79 S HA -0.150 4.238 4.470 -0.137 0.000 0.360 79 S C -0.087 173.910 174.600 -1.006 0.000 1.006 79 S CA -0.015 57.618 58.200 -0.945 0.000 1.115 79 S CB -1.570 61.231 63.200 -0.664 0.000 0.893 79 S HN 0.332 nan 8.310 nan 0.000 0.475 80 I N 1.586 121.749 120.570 -0.677 0.000 2.337 80 I HA 0.371 4.458 4.170 -0.137 0.000 0.291 80 I C 0.392 176.250 176.117 -0.431 0.000 1.046 80 I CA -0.658 60.305 61.300 -0.562 0.000 1.324 80 I CB 0.711 38.460 38.000 -0.417 0.000 1.409 80 I HN 0.241 nan 8.210 nan 0.000 0.494 81 L N 8.303 129.361 121.223 -0.275 0.000 2.350 81 L HA 0.440 4.698 4.340 -0.137 0.000 0.275 81 L C -1.120 175.604 176.870 -0.243 0.000 1.099 81 L CA 0.343 55.181 54.840 -0.003 0.000 0.808 81 L CB 0.440 42.620 42.059 0.201 0.000 1.149 81 L HN 0.329 nan 8.230 nan 0.000 0.442 82 Y N 4.172 124.664 120.300 0.319 0.000 2.570 82 Y HA 0.677 5.144 4.550 -0.137 0.000 0.345 82 Y C -0.933 175.029 175.900 0.104 0.000 1.014 82 Y CA -0.892 57.328 58.100 0.200 0.000 1.063 82 Y CB 1.861 40.357 38.460 0.061 0.000 1.272 82 Y HN 0.501 nan 8.280 nan 0.000 0.477 83 L N 2.574 123.740 121.223 -0.095 0.000 2.457 83 L HA 0.491 4.748 4.340 -0.137 0.000 0.266 83 L C -1.276 175.353 176.870 -0.402 0.000 0.979 83 L CA -0.564 53.993 54.840 -0.472 0.000 0.857 83 L CB 1.450 42.667 42.059 -1.403 0.000 1.213 83 L HN 0.647 nan 8.230 nan 0.000 0.418 84 Q N 4.898 124.555 119.800 -0.238 0.000 2.303 84 Q HA 0.595 4.853 4.340 -0.137 0.000 0.257 84 Q C -1.347 174.458 176.000 -0.324 0.000 0.941 84 Q CA 0.173 55.835 55.803 -0.236 0.000 0.931 84 Q CB 1.230 29.896 28.738 -0.120 0.000 1.215 84 Q HN 0.699 nan 8.270 nan 0.000 0.437 85 M N 3.984 123.298 119.600 -0.476 0.000 2.205 85 M HA 0.477 4.874 4.480 -0.137 0.000 0.344 85 M C -0.645 175.535 176.300 -0.201 0.000 1.085 85 M CA -0.564 54.358 55.300 -0.629 0.000 1.001 85 M CB 1.361 33.366 32.600 -0.992 0.000 1.626 85 M HN 0.566 nan 8.290 nan 0.000 0.442 86 N N 0.567 119.293 118.700 0.042 0.000 2.453 86 N HA 0.435 5.092 4.740 -0.137 0.000 0.290 86 N C -0.698 174.862 175.510 0.084 0.000 1.250 86 N CA -0.276 52.794 53.050 0.032 0.000 0.815 86 N CB 1.735 40.236 38.487 0.024 0.000 1.381 86 N HN 0.659 nan 8.380 nan 0.000 0.510 87 T N 0.132 114.708 114.554 0.037 0.000 3.626 87 T HA -0.188 4.080 4.350 -0.137 0.000 0.393 87 T C 0.146 174.888 174.700 0.069 0.000 0.765 87 T CA 0.441 62.564 62.100 0.039 0.000 2.006 87 T CB -1.674 67.210 68.868 0.027 0.000 1.739 87 T HN 0.318 nan 8.240 nan 0.000 0.720 88 L N 0.924 122.183 121.223 0.060 0.000 2.349 88 L HA 0.495 4.752 4.340 -0.137 0.000 0.275 88 L C 1.038 177.949 176.870 0.067 0.000 1.115 88 L CA -0.352 54.537 54.840 0.082 0.000 0.820 88 L CB 0.824 42.905 42.059 0.036 0.000 1.135 88 L HN 0.310 nan 8.230 nan 0.000 0.445 89 R N 1.390 121.942 120.500 0.086 0.000 2.856 89 R HA 0.518 4.776 4.340 -0.137 0.000 0.258 89 R C 0.780 177.129 176.300 0.082 0.000 1.066 89 R CA -0.270 55.871 56.100 0.069 0.000 1.045 89 R CB 1.129 31.466 30.300 0.061 0.000 1.178 89 R HN 0.682 nan 8.270 nan 0.000 0.499 90 A N 0.918 123.780 122.820 0.069 0.000 1.978 90 A HA -0.180 4.057 4.320 -0.137 0.000 0.220 90 A C 1.274 178.910 177.584 0.088 0.000 1.170 90 A CA 1.627 53.710 52.037 0.078 0.000 0.636 90 A CB -0.414 18.623 19.000 0.061 0.000 0.810 90 A HN 0.767 nan 8.150 nan 0.000 0.448 91 E N 0.683 120.931 120.200 0.080 0.000 2.478 91 E HA -0.058 4.210 4.350 -0.137 0.000 0.198 91 E C 0.679 177.346 176.600 0.113 0.000 1.046 91 E CA 0.776 57.225 56.400 0.082 0.000 0.870 91 E CB -0.115 29.623 29.700 0.063 0.000 0.818 91 E HN 0.551 nan 8.360 nan 0.000 0.527 92 D N 0.163 120.651 120.400 0.148 0.000 2.340 92 D HA 0.037 4.595 4.640 -0.137 0.000 0.220 92 D C -0.207 176.237 176.300 0.241 0.000 1.039 92 D CA 0.233 54.370 54.000 0.228 0.000 0.866 92 D CB 0.187 41.148 40.800 0.269 0.000 0.913 92 D HN -0.013 nan 8.370 nan 0.000 0.523 93 S N 0.647 116.450 115.700 0.170 0.000 2.533 93 S HA 0.485 4.873 4.470 -0.137 0.000 0.282 93 S C 0.335 175.013 174.600 0.129 0.000 1.304 93 S CA -0.365 57.936 58.200 0.169 0.000 1.063 93 S CB 1.516 64.798 63.200 0.136 0.000 0.881 93 S HN 0.350 nan 8.310 nan 0.000 0.493 94 A N 2.769 125.667 122.820 0.130 0.000 2.490 94 A HA 0.624 4.861 4.320 -0.137 0.000 0.292 94 A C -0.665 176.909 177.584 -0.017 0.000 1.047 94 A CA -0.923 51.091 52.037 -0.038 0.000 0.632 94 A CB 0.486 19.294 19.000 -0.320 0.000 1.323 94 A HN 0.522 nan 8.150 nan 0.000 0.448 95 T N 1.290 115.792 114.554 -0.087 0.000 2.806 95 T HA 0.595 4.863 4.350 -0.137 0.000 0.290 95 T C -1.302 173.266 174.700 -0.220 0.000 0.966 95 T CA 0.575 62.624 62.100 -0.086 0.000 1.060 95 T CB -0.051 68.771 68.868 -0.076 0.000 0.927 95 T HN 0.334 nan 8.240 nan 0.000 0.485 96 Y N 1.909 122.133 120.300 -0.127 0.000 2.377 96 Y HA 0.499 4.966 4.550 -0.138 0.000 0.339 96 Y C -0.512 175.379 175.900 -0.015 0.000 1.011 96 Y CA -1.048 57.079 58.100 0.044 0.000 1.093 96 Y CB 1.151 39.678 38.460 0.112 0.000 1.201 96 Y HN 0.566 nan 8.280 nan 0.000 0.455 97 Y N 1.581 122.101 120.300 0.366 0.000 2.352 97 Y HA 0.447 4.914 4.550 -0.138 0.000 0.339 97 Y C -0.068 175.701 175.900 -0.220 0.000 0.992 97 Y CA -0.969 57.181 58.100 0.084 0.000 1.100 97 Y CB 1.529 39.946 38.460 -0.071 0.000 1.192 97 Y HN 0.655 nan 8.280 nan 0.000 0.458 98 c N 2.951 121.370 118.600 -0.303 0.000 2.365 98 c HA 0.849 5.337 4.570 -0.137 0.000 0.351 98 c C -0.217 173.602 174.090 -0.452 0.000 1.240 98 c CA 0.136 55.996 56.329 -0.781 0.000 2.062 98 c CB -0.388 41.651 42.510 -0.786 0.000 2.387 98 c HN 0.901 nan 8.230 nan 0.000 0.537 99 T N 5.554 119.823 114.554 -0.475 0.000 2.933 99 T HA 0.443 4.710 4.350 -0.137 0.000 0.305 99 T C -0.856 173.753 174.700 -0.152 0.000 1.092 99 T CA -0.483 61.395 62.100 -0.369 0.000 1.008 99 T CB 1.270 69.703 68.868 -0.726 0.000 1.102 99 T HN 0.824 nan 8.240 nan 0.000 0.469 100 R N 1.820 122.276 120.500 -0.074 0.000 2.536 100 R HA 0.320 4.577 4.340 -0.137 0.000 0.279 100 R C -0.728 175.551 176.300 -0.034 0.000 1.001 100 R CA -0.170 55.875 56.100 -0.091 0.000 1.027 100 R CB 0.613 30.687 30.300 -0.376 0.000 1.096 100 R HN 0.816 nan 8.270 nan 0.000 0.502 101 D N 3.488 123.918 120.400 0.051 0.000 2.904 101 D HA -0.104 4.454 4.640 -0.137 0.000 0.231 101 D C -1.426 174.905 176.300 0.052 0.000 1.185 101 D CA 0.255 54.302 54.000 0.078 0.000 0.783 101 D CB 0.237 41.075 40.800 0.062 0.000 0.961 101 D HN 0.500 nan 8.370 nan 0.000 0.409 102 P HA -0.236 nan 4.420 nan 0.000 0.218 102 P C 1.089 178.361 177.300 -0.045 0.000 1.150 102 P CA 1.376 64.493 63.100 0.028 0.000 0.841 102 P CB -0.156 31.573 31.700 0.048 0.000 0.784 103 Y N -0.757 119.418 120.300 -0.208 0.000 2.532 103 Y HA 0.344 4.812 4.550 -0.137 0.000 0.283 103 Y C 1.874 177.697 175.900 -0.129 0.000 1.181 103 Y CA 0.802 58.781 58.100 -0.202 0.000 1.256 103 Y CB 0.331 38.593 38.460 -0.329 0.000 1.112 103 Y HN 0.142 nan 8.280 nan 0.000 0.521 104 G N 0.026 108.842 108.800 0.026 0.000 1.844 104 G HA2 -0.196 3.681 3.960 -0.137 0.000 0.177 104 G HA3 -0.196 3.681 3.960 -0.137 0.000 0.177 104 G C -1.676 173.232 174.900 0.014 0.000 1.010 104 G CA -0.063 45.045 45.100 0.013 0.000 1.257 104 G HN -0.001 nan 8.290 nan 0.000 0.428 105 P HA 0.136 nan 4.420 nan 0.000 0.220 105 P C 1.128 178.439 177.300 0.018 0.000 1.148 105 P CA 2.287 65.394 63.100 0.011 0.000 0.803 105 P CB -0.031 31.674 31.700 0.008 0.000 0.782 106 A N -0.641 122.195 122.820 0.027 0.000 2.507 106 A HA 0.550 4.788 4.320 -0.137 0.000 0.270 106 A C 0.970 178.529 177.584 -0.042 0.000 1.318 106 A CA -0.226 51.803 52.037 -0.013 0.000 0.924 106 A CB -0.766 18.247 19.000 0.023 0.000 1.061 106 A HN 0.207 nan 8.150 nan 0.000 0.516 107 A N -0.083 122.749 122.820 0.021 0.000 2.584 107 A HA 0.349 4.587 4.320 -0.137 0.000 0.239 107 A C -0.526 177.141 177.584 0.139 0.000 1.043 107 A CA 0.862 52.948 52.037 0.082 0.000 0.756 107 A CB -0.402 18.653 19.000 0.092 0.000 0.963 107 A HN 0.832 nan 8.150 nan 0.000 0.511 108 Y N 1.737 122.059 120.300 0.038 0.000 2.274 108 Y HA 0.425 4.893 4.550 -0.137 0.000 0.323 108 Y C -1.527 174.465 175.900 0.153 0.000 1.171 108 Y CA -0.547 57.579 58.100 0.044 0.000 1.163 108 Y CB 0.900 39.277 38.460 -0.139 0.000 1.183 108 Y HN 0.788 nan 8.280 nan 0.000 0.424 109 W N 4.301 125.419 121.300 -0.305 0.000 2.438 109 W HA 0.669 5.246 4.660 -0.138 0.000 0.324 109 W C 0.673 177.125 176.519 -0.111 0.000 1.119 109 W CA -0.406 56.849 57.345 -0.149 0.000 1.221 109 W CB 1.459 30.795 29.460 -0.206 0.000 1.253 109 W HN 0.709 nan 8.180 nan 0.000 0.555 110 G N 1.286 110.238 108.800 0.253 0.000 2.489 110 G HA2 0.281 4.159 3.960 -0.137 0.000 0.271 110 G HA3 0.281 4.159 3.960 -0.137 0.000 0.271 110 G C -0.148 174.954 174.900 0.336 0.000 1.427 110 G CA -0.271 44.973 45.100 0.240 0.000 1.057 110 G HN 0.492 nan 8.290 nan 0.000 0.532 111 Q N -1.023 118.923 119.800 0.243 0.000 2.217 111 Q HA 0.459 4.716 4.340 -0.137 0.000 0.217 111 Q C 0.705 176.757 176.000 0.088 0.000 0.844 111 Q CA 0.274 56.227 55.803 0.250 0.000 0.957 111 Q CB 0.987 29.806 28.738 0.135 0.000 1.127 111 Q HN 1.244 nan 8.270 nan 0.000 0.503 112 G N 0.640 109.373 108.800 -0.112 0.000 2.692 112 G HA2 -0.080 3.798 3.960 -0.137 0.000 0.686 112 G HA3 -0.080 3.798 3.960 -0.137 0.000 0.686 112 G C -0.407 174.426 174.900 -0.111 0.000 1.243 112 G CA -0.491 44.367 45.100 -0.404 0.000 0.782 112 G HN 0.219 nan 8.290 nan 0.000 0.625 113 T N -0.600 113.933 114.554 -0.034 0.000 2.885 113 T HA 0.639 4.907 4.350 -0.137 0.000 0.285 113 T C -0.112 174.615 174.700 0.046 0.000 1.019 113 T CA -0.766 61.345 62.100 0.018 0.000 1.010 113 T CB 2.272 71.166 68.868 0.044 0.000 1.022 113 T HN 1.452 nan 8.240 nan 0.000 0.466 114 L N 3.855 125.095 121.223 0.029 0.000 2.278 114 L HA 0.583 4.841 4.340 -0.137 0.000 0.287 114 L C -0.101 176.810 176.870 0.068 0.000 1.072 114 L CA -0.529 54.343 54.840 0.054 0.000 0.819 114 L CB 0.406 42.472 42.059 0.011 0.000 1.176 114 L HN 0.700 nan 8.230 nan 0.000 0.435 115 V N 2.917 122.918 119.914 0.145 0.000 2.532 115 V HA 0.714 4.751 4.120 -0.137 0.000 0.295 115 V C -0.123 176.027 176.094 0.094 0.000 1.041 115 V CA -0.097 62.245 62.300 0.070 0.000 0.926 115 V CB 1.693 33.506 31.823 -0.017 0.000 0.992 115 V HN 0.835 nan 8.190 nan 0.000 0.457 116 T N 5.303 119.892 114.554 0.058 0.000 2.770 116 T HA 0.549 4.816 4.350 -0.137 0.000 0.283 116 T C -0.355 174.404 174.700 0.099 0.000 0.988 116 T CA -0.316 61.839 62.100 0.092 0.000 0.957 116 T CB 1.228 70.137 68.868 0.069 0.000 0.930 116 T HN 0.724 nan 8.240 nan 0.000 0.443 117 V N 3.493 123.475 119.914 0.112 0.000 2.318 117 V HA 0.704 4.742 4.120 -0.137 0.000 0.271 117 V C 0.181 176.348 176.094 0.121 0.000 1.030 117 V CA -0.323 62.034 62.300 0.096 0.000 0.844 117 V CB 0.840 32.713 31.823 0.083 0.000 1.015 117 V HN 0.938 nan 8.190 nan 0.000 0.460 118 S N 3.454 119.234 115.700 0.134 0.000 2.547 118 S HA 0.670 5.057 4.470 -0.137 0.000 0.270 118 S C 0.527 175.185 174.600 0.097 0.000 1.150 118 S CA 0.209 58.491 58.200 0.137 0.000 0.850 118 S CB 2.062 65.417 63.200 0.259 0.000 1.118 118 S HN 0.895 nan 8.310 nan 0.000 0.461 119 A N 1.960 124.804 122.820 0.040 0.000 2.238 119 A HA 0.657 4.895 4.320 -0.137 0.000 0.208 119 A C 1.044 178.605 177.584 -0.039 0.000 1.177 119 A CA 0.677 52.718 52.037 0.006 0.000 0.804 119 A CB -0.786 18.208 19.000 -0.010 0.000 0.823 119 A HN 1.241 nan 8.150 nan 0.000 0.482 120 A N 0.591 123.349 122.820 -0.104 0.000 2.304 120 A HA 0.533 4.771 4.320 -0.137 0.000 0.271 120 A C 0.376 177.932 177.584 -0.047 0.000 1.091 120 A CA -0.236 51.651 52.037 -0.251 0.000 0.812 120 A CB 0.228 18.724 19.000 -0.840 0.000 1.056 120 A HN 0.577 nan 8.150 nan 0.000 0.489 121 K N 0.118 120.494 120.400 -0.040 0.000 2.139 121 K HA 0.553 4.790 4.320 -0.137 0.000 0.243 121 K C -0.493 176.256 176.600 0.249 0.000 0.983 121 K CA -0.388 55.960 56.287 0.102 0.000 0.890 121 K CB 0.766 33.296 32.500 0.051 0.000 1.090 121 K HN 0.410 nan 8.250 nan 0.000 0.445 122 T N 2.021 116.731 114.554 0.260 0.000 2.934 122 T HA 0.082 4.349 4.350 -0.137 0.000 0.306 122 T C -0.543 174.321 174.700 0.273 0.000 1.042 122 T CA 0.131 62.418 62.100 0.311 0.000 1.145 122 T CB 0.252 69.237 68.868 0.195 0.000 0.982 122 T HN 0.590 nan 8.240 nan 0.000 0.544 123 T N 6.344 121.105 114.554 0.345 0.000 2.881 123 T HA 0.464 4.731 4.350 -0.137 0.000 0.291 123 T C -2.618 172.231 174.700 0.248 0.000 0.990 123 T CA -1.228 61.016 62.100 0.239 0.000 0.976 123 T CB 1.964 70.952 68.868 0.199 0.000 0.970 123 T HN 0.337 nan 8.240 nan 0.000 0.438 124 P HA 0.365 nan 4.420 nan 0.000 0.282 124 P C -2.751 174.581 177.300 0.054 0.000 1.249 124 P CA -1.968 61.222 63.100 0.151 0.000 0.806 124 P CB 0.066 31.851 31.700 0.143 0.000 0.984 125 P HA 0.084 nan 4.420 nan 0.000 0.272 125 P C -0.395 176.861 177.300 -0.074 0.000 1.223 125 P CA 0.081 63.166 63.100 -0.025 0.000 0.784 125 P CB 0.410 31.991 31.700 -0.199 0.000 0.923 126 S N 0.774 116.408 115.700 -0.110 0.000 2.438 126 S HA 0.323 4.711 4.470 -0.137 0.000 0.293 126 S C -0.016 174.265 174.600 -0.533 0.000 1.141 126 S CA -0.585 57.445 58.200 -0.282 0.000 1.080 126 S CB 0.443 63.515 63.200 -0.213 0.000 0.978 126 S HN 0.178 nan 8.310 nan 0.000 0.479 127 V N 5.104 124.703 119.914 -0.525 0.000 2.370 127 V HA 0.390 4.428 4.120 -0.137 0.000 0.279 127 V C -1.194 174.595 176.094 -0.508 0.000 1.029 127 V CA -0.655 61.374 62.300 -0.452 0.000 0.870 127 V CB 0.302 31.983 31.823 -0.238 0.000 0.984 127 V HN 0.727 nan 8.190 nan 0.000 0.451 128 Y N 6.237 126.546 120.300 0.014 0.000 2.352 128 Y HA 0.525 4.981 4.550 -0.158 0.000 0.339 128 Y C -2.130 173.786 175.900 0.027 0.000 0.992 128 Y CA -3.426 54.688 58.100 0.023 0.000 1.100 128 Y CB 1.720 40.199 38.460 0.030 0.000 1.192 128 Y HN 0.427 nan 8.280 nan 0.000 0.458 129 P HA 0.225 nan 4.420 nan 0.000 0.280 129 P C -0.921 176.459 177.300 0.134 0.000 1.244 129 P CA -0.086 63.097 63.100 0.139 0.000 0.784 129 P CB 1.361 33.133 31.700 0.120 0.000 0.913 130 L N 2.692 123.980 121.223 0.109 0.000 2.294 130 L HA 0.681 4.939 4.340 -0.137 0.000 0.283 130 L C 0.398 177.257 176.870 -0.017 0.000 1.015 130 L CA -0.599 54.276 54.840 0.058 0.000 0.831 130 L CB 1.420 43.515 42.059 0.060 0.000 1.217 130 L HN 0.408 nan 8.230 nan 0.000 0.420 131 A N 5.199 128.010 122.820 -0.015 0.000 2.423 131 A HA 0.997 5.234 4.320 -0.137 0.000 0.304 131 A C -2.519 175.067 177.584 0.003 0.000 1.104 131 A CA -1.096 50.891 52.037 -0.084 0.000 0.757 131 A CB 1.392 20.417 19.000 0.043 0.000 1.313 131 A HN 0.508 nan 8.150 nan 0.000 0.423 132 P HA 0.475 nan 4.420 nan 0.000 0.280 132 P C 0.085 177.437 177.300 0.088 0.000 1.272 132 P CA -0.195 62.933 63.100 0.046 0.000 0.819 132 P CB 0.842 32.567 31.700 0.042 0.000 1.122 133 G N 0.259 109.095 108.800 0.061 0.000 2.365 133 G HA2 0.316 4.193 3.960 -0.137 0.000 0.293 133 G HA3 0.316 4.193 3.960 -0.137 0.000 0.293 133 G C 0.580 175.520 174.900 0.066 0.000 1.128 133 G CA -0.582 44.553 45.100 0.059 0.000 0.971 133 G HN 0.842 nan 8.290 nan 0.000 0.422 134 C N 2.926 122.272 119.300 0.077 0.000 2.419 134 C HA 0.531 4.908 4.460 -0.137 0.000 0.398 134 C C 1.703 176.719 174.990 0.042 0.000 1.498 134 C CA 0.202 59.258 59.018 0.065 0.000 1.494 134 C CB -0.618 27.156 27.740 0.057 0.000 2.485 134 C HN 1.990 nan 8.230 nan 0.000 0.608 135 G N 3.585 112.408 108.800 0.038 0.000 2.604 135 G HA2 -0.195 3.683 3.960 -0.137 0.000 0.205 135 G HA3 -0.195 3.683 3.960 -0.137 0.000 0.205 135 G C 0.306 175.224 174.900 0.029 0.000 1.186 135 G CA 0.554 45.670 45.100 0.027 0.000 0.753 135 G HN 0.640 nan 8.290 nan 0.000 0.526 136 D N -0.124 120.296 120.400 0.033 0.000 2.473 136 D HA 0.404 4.961 4.640 -0.137 0.000 0.230 136 D C 0.837 177.154 176.300 0.027 0.000 1.097 136 D CA 1.572 55.587 54.000 0.026 0.000 0.861 136 D CB 1.349 42.164 40.800 0.025 0.000 1.114 136 D HN 0.799 nan 8.370 nan 0.000 0.500 137 T N -1.106 113.470 114.554 0.037 0.000 3.289 137 T HA 0.531 4.798 4.350 -0.137 0.000 0.370 137 T C -1.133 173.598 174.700 0.052 0.000 1.546 137 T CA -0.236 61.885 62.100 0.036 0.000 1.144 137 T CB 1.258 70.141 68.868 0.025 0.000 1.379 137 T HN -0.068 nan 8.240 nan 0.000 0.478 138 T N 1.931 116.512 114.554 0.045 0.000 2.684 138 T HA 0.731 4.998 4.350 -0.137 0.000 0.294 138 T C 0.469 175.190 174.700 0.036 0.000 1.783 138 T CA 0.138 62.269 62.100 0.053 0.000 0.963 138 T CB 0.613 69.528 68.868 0.079 0.000 2.009 138 T HN 1.371 nan 8.240 nan 0.000 0.448 139 G N 0.158 108.979 108.800 0.035 0.000 4.339 139 G HA2 0.465 4.343 3.960 -0.137 0.000 0.163 139 G HA3 0.465 4.343 3.960 -0.137 0.000 0.163 139 G C -0.597 174.318 174.900 0.026 0.000 1.118 139 G CA 0.684 45.799 45.100 0.025 0.000 1.022 139 G HN 0.938 nan 8.290 nan 0.000 0.337 140 S N -0.049 115.666 115.700 0.025 0.000 2.590 140 S HA 0.569 4.957 4.470 -0.137 0.000 0.286 140 S C -0.663 173.951 174.600 0.022 0.000 1.147 140 S CA 0.387 58.602 58.200 0.024 0.000 0.963 140 S CB 1.108 64.318 63.200 0.017 0.000 1.124 140 S HN 1.486 nan 8.310 nan 0.000 0.458 141 S N 1.318 117.034 115.700 0.027 0.000 3.385 141 S HA -0.121 4.267 4.470 -0.137 0.000 0.613 141 S C 0.064 174.674 174.600 0.016 0.000 0.653 141 S CA 0.173 58.385 58.200 0.019 0.000 1.401 141 S CB -0.947 62.256 63.200 0.005 0.000 1.031 141 S HN 1.174 nan 8.310 nan 0.000 0.883 142 V N 3.550 123.480 119.914 0.027 0.000 2.583 142 V HA 0.115 4.152 4.120 -0.137 0.000 0.302 142 V C 1.051 177.104 176.094 -0.068 0.000 1.033 142 V CA 0.430 62.735 62.300 0.009 0.000 1.194 142 V CB -0.130 31.740 31.823 0.078 0.000 0.879 142 V HN 0.797 nan 8.190 nan 0.000 0.482 143 T N 7.259 121.755 114.554 -0.098 0.000 2.791 143 T HA 0.607 4.874 4.350 -0.137 0.000 0.288 143 T C -0.388 174.187 174.700 -0.208 0.000 0.999 143 T CA -0.480 61.539 62.100 -0.134 0.000 0.952 143 T CB 1.037 69.858 68.868 -0.078 0.000 0.938 143 T HN 0.326 nan 8.240 nan 0.000 0.444 144 L N 2.375 123.419 121.223 -0.299 0.000 2.332 144 L HA 0.948 5.205 4.340 -0.137 0.000 0.269 144 L C 0.799 177.569 176.870 -0.167 0.000 1.016 144 L CA -0.369 54.283 54.840 -0.313 0.000 0.809 144 L CB 1.426 43.209 42.059 -0.461 0.000 1.280 144 L HN 0.831 nan 8.230 nan 0.000 0.447 145 G N -0.594 108.225 108.800 0.032 0.000 2.687 145 G HA2 0.608 4.485 3.960 -0.137 0.000 0.291 145 G HA3 0.608 4.485 3.960 -0.137 0.000 0.291 145 G C -2.068 173.035 174.900 0.338 0.000 1.420 145 G CA -0.300 44.923 45.100 0.206 0.000 0.796 145 G HN 0.597 nan 8.290 nan 0.000 0.485 146 c N 0.265 119.064 118.600 0.331 0.000 2.752 146 c HA 0.587 5.075 4.570 -0.137 0.000 0.360 146 c C -0.620 173.564 174.090 0.156 0.000 1.081 146 c CA -0.745 55.703 56.329 0.198 0.000 1.272 146 c CB 0.936 43.486 42.510 0.067 0.000 1.754 146 c HN 0.699 nan 8.230 nan 0.000 0.483 147 L N 4.585 125.891 121.223 0.139 0.000 2.265 147 L HA 0.698 4.955 4.340 -0.137 0.000 0.289 147 L C -0.396 176.509 176.870 0.059 0.000 1.033 147 L CA 0.071 54.998 54.840 0.145 0.000 0.814 147 L CB 1.349 43.539 42.059 0.218 0.000 1.203 147 L HN 0.652 nan 8.230 nan 0.000 0.423 148 V N 6.078 126.026 119.914 0.057 0.000 2.284 148 V HA 0.405 4.443 4.120 -0.137 0.000 0.274 148 V C -0.300 175.891 176.094 0.161 0.000 1.023 148 V CA -0.655 61.639 62.300 -0.011 0.000 0.808 148 V CB 1.312 33.063 31.823 -0.121 0.000 1.035 148 V HN 0.849 nan 8.190 nan 0.000 0.445 149 K N 4.457 124.912 120.400 0.091 0.000 2.110 149 K HA 0.641 4.878 4.320 -0.137 0.000 0.263 149 K C 0.916 177.617 176.600 0.170 0.000 0.975 149 K CA 0.223 56.604 56.287 0.158 0.000 0.895 149 K CB 1.351 33.957 32.500 0.175 0.000 1.060 149 K HN 1.457 nan 8.250 nan 0.000 0.448 150 G N 2.824 111.701 108.800 0.128 0.000 2.246 150 G HA2 -0.273 3.604 3.960 -0.137 0.000 0.273 150 G HA3 -0.273 3.604 3.960 -0.137 0.000 0.273 150 G C -0.561 174.406 174.900 0.111 0.000 1.055 150 G CA 1.025 46.170 45.100 0.076 0.000 0.851 150 G HN 0.651 nan 8.290 nan 0.000 0.500 151 Y N -2.124 118.192 120.300 0.027 0.000 2.534 151 Y HA 0.881 5.342 4.550 -0.149 0.000 0.329 151 Y C -0.312 175.696 175.900 0.179 0.000 1.154 151 Y CA -3.162 54.911 58.100 -0.045 0.000 1.192 151 Y CB 1.292 39.547 38.460 -0.342 0.000 1.275 151 Y HN 0.395 nan 8.280 nan 0.000 0.491 152 F N 2.873 122.887 119.950 0.107 0.000 2.665 152 F HA 0.624 5.067 4.527 -0.141 0.000 0.308 152 F C -2.892 173.154 175.800 0.410 0.000 1.112 152 F CA -2.284 55.848 58.000 0.219 0.000 0.972 152 F CB 2.294 41.338 39.000 0.073 0.000 1.295 152 F HN 0.466 nan 8.300 nan 0.000 0.440 153 P HA 0.156 nan 4.420 nan 0.000 0.312 153 P C -0.873 176.351 177.300 -0.128 0.000 1.308 153 P CA -0.128 62.470 63.100 -0.837 0.000 0.743 153 P CB 0.871 32.147 31.700 -0.708 0.000 1.364 154 E N -0.520 119.550 120.200 -0.217 0.000 2.374 154 E HA 0.217 4.485 4.350 -0.137 0.000 0.260 154 E C -0.406 176.184 176.600 -0.017 0.000 1.101 154 E CA 0.266 56.543 56.400 -0.204 0.000 0.907 154 E CB 0.207 29.663 29.700 -0.407 0.000 1.014 154 E HN 0.386 nan 8.360 nan 0.000 0.427 155 S N -0.011 115.709 115.700 0.033 0.000 3.600 155 S HA -0.126 4.261 4.470 -0.137 0.000 0.695 155 S C -0.231 174.408 174.600 0.065 0.000 0.535 155 S CA -0.233 57.981 58.200 0.023 0.000 1.453 155 S CB -0.896 62.292 63.200 -0.021 0.000 0.928 155 S HN 0.400 nan 8.310 nan 0.000 1.029 156 V N 4.254 124.156 119.914 -0.020 0.000 2.681 156 V HA 0.201 4.239 4.120 -0.137 0.000 0.306 156 V C 1.237 177.261 176.094 -0.118 0.000 1.077 156 V CA 1.359 63.548 62.300 -0.184 0.000 1.224 156 V CB 0.391 31.872 31.823 -0.570 0.000 0.879 156 V HN 0.956 nan 8.190 nan 0.000 0.494 157 T N 2.753 117.242 114.554 -0.109 0.000 2.861 157 T HA 0.704 4.972 4.350 -0.137 0.000 0.287 157 T C -0.878 173.753 174.700 -0.114 0.000 1.003 157 T CA -0.806 61.243 62.100 -0.084 0.000 0.977 157 T CB 1.732 70.564 68.868 -0.059 0.000 0.996 157 T HN 0.274 nan 8.240 nan 0.000 0.448 158 V N 2.971 122.823 119.914 -0.103 0.000 2.370 158 V HA 0.512 4.549 4.120 -0.137 0.000 0.283 158 V C 0.444 176.430 176.094 -0.180 0.000 1.023 158 V CA -0.561 61.630 62.300 -0.182 0.000 0.857 158 V CB 1.345 33.083 31.823 -0.141 0.000 0.985 158 V HN 1.114 nan 8.190 nan 0.000 0.443 159 T N 3.271 117.676 114.554 -0.248 0.000 2.929 159 T HA 0.439 4.707 4.350 -0.137 0.000 0.284 159 T C -0.167 174.326 174.700 -0.344 0.000 1.014 159 T CA 0.116 62.114 62.100 -0.170 0.000 1.051 159 T CB 1.761 70.567 68.868 -0.103 0.000 1.028 159 T HN 0.747 nan 8.240 nan 0.000 0.485 160 W N 1.056 122.348 121.300 -0.014 0.000 4.441 160 W HA 0.410 4.974 4.660 -0.161 0.000 0.179 160 W C 0.385 176.904 176.519 0.000 0.000 2.822 160 W CA -0.215 57.125 57.345 -0.008 0.000 2.030 160 W CB 0.676 30.128 29.460 -0.014 0.000 1.760 160 W HN 0.447 nan 8.180 nan 0.000 0.574 161 N N -0.855 118.018 118.700 0.287 0.000 3.134 161 N HA 0.147 4.805 4.740 -0.137 0.000 0.235 161 N C -1.932 173.652 175.510 0.123 0.000 1.092 161 N CA -0.232 52.919 53.050 0.168 0.000 1.038 161 N CB 1.906 40.499 38.487 0.177 0.000 1.684 161 N HN -0.235 nan 8.380 nan 0.000 0.551 162 S N 0.619 116.364 115.700 0.076 0.000 2.733 162 S HA 0.716 5.103 4.470 -0.137 0.000 0.307 162 S C -0.132 174.488 174.600 0.034 0.000 1.127 162 S CA -0.669 57.561 58.200 0.049 0.000 1.097 162 S CB 1.548 64.775 63.200 0.044 0.000 1.003 162 S HN 0.732 nan 8.310 nan 0.000 0.477 163 G N 0.877 109.691 108.800 0.023 0.000 3.747 163 G HA2 0.207 4.085 3.960 -0.137 0.000 0.289 163 G HA3 0.207 4.085 3.960 -0.137 0.000 0.289 163 G C 0.118 175.022 174.900 0.007 0.000 3.650 163 G CA -0.744 44.366 45.100 0.017 0.000 0.560 163 G HN 0.451 nan 8.290 nan 0.000 0.267 164 S N 1.464 117.164 115.700 -0.001 0.000 2.723 164 S HA -0.156 4.232 4.470 -0.137 0.000 0.255 164 S C 2.486 177.079 174.600 -0.011 0.000 0.981 164 S CA 0.712 58.905 58.200 -0.011 0.000 0.986 164 S CB -0.443 62.750 63.200 -0.012 0.000 0.770 164 S HN 0.894 nan 8.310 nan 0.000 0.546 165 L N -0.518 120.702 121.223 -0.005 0.000 2.351 165 L HA -0.101 4.156 4.340 -0.137 0.000 0.220 165 L C 1.650 178.516 176.870 -0.007 0.000 1.127 165 L CA 1.836 56.674 54.840 -0.003 0.000 0.786 165 L CB -0.340 41.722 42.059 0.006 0.000 0.914 165 L HN 0.447 nan 8.230 nan 0.000 0.443 166 S N -0.605 115.084 115.700 -0.017 0.000 4.403 166 S HA 0.096 4.483 4.470 -0.137 0.000 0.183 166 S C 0.724 175.297 174.600 -0.045 0.000 1.070 166 S CA 0.369 58.552 58.200 -0.028 0.000 1.145 166 S CB -0.241 62.939 63.200 -0.034 0.000 1.585 166 S HN 0.423 nan 8.310 nan 0.000 0.634 167 S N 3.368 119.033 115.700 -0.058 0.000 3.399 167 S HA 0.146 4.533 4.470 -0.137 0.000 0.267 167 S C -0.077 174.434 174.600 -0.149 0.000 1.088 167 S CA -0.009 58.129 58.200 -0.102 0.000 1.306 167 S CB -0.605 62.560 63.200 -0.057 0.000 1.601 167 S HN 0.496 nan 8.310 nan 0.000 0.558 168 S N 2.233 117.842 115.700 -0.151 0.000 3.530 168 S HA 0.167 4.555 4.470 -0.137 0.000 0.279 168 S C 0.285 174.702 174.600 -0.304 0.000 1.280 168 S CA -0.642 57.443 58.200 -0.192 0.000 0.946 168 S CB 0.023 63.176 63.200 -0.077 0.000 1.501 168 S HN 0.596 nan 8.310 nan 0.000 0.498 169 V N 4.507 124.216 119.914 -0.343 0.000 2.686 169 V HA 0.251 4.288 4.120 -0.137 0.000 0.295 169 V C -0.316 175.492 176.094 -0.477 0.000 1.055 169 V CA -0.101 61.985 62.300 -0.356 0.000 1.050 169 V CB 0.579 32.258 31.823 -0.240 0.000 0.984 169 V HN 0.737 nan 8.190 nan 0.000 0.482 170 H N 3.468 122.441 119.070 -0.161 0.000 2.572 170 H HA 0.491 4.967 4.556 -0.133 0.000 0.359 170 H C -0.615 174.496 175.328 -0.362 0.000 1.134 170 H CA -0.476 55.395 56.048 -0.296 0.000 1.187 170 H CB 2.175 31.720 29.762 -0.363 0.000 1.597 170 H HN 0.681 nan 8.280 nan 0.000 0.524 171 T N 4.048 118.393 114.554 -0.350 0.000 2.809 171 T HA 0.312 4.579 4.350 -0.137 0.000 0.284 171 T C -0.383 174.068 174.700 -0.415 0.000 0.992 171 T CA -0.572 61.389 62.100 -0.233 0.000 0.957 171 T CB 0.158 68.983 68.868 -0.072 0.000 0.942 171 T HN 0.204 nan 8.240 nan 0.000 0.439 172 F N 5.414 125.426 119.950 0.103 0.000 2.391 172 F HA 0.352 4.905 4.527 0.043 0.000 0.359 172 F C -1.589 174.258 175.800 0.078 0.000 1.122 172 F CA -2.559 55.490 58.000 0.082 0.000 1.120 172 F CB 0.644 39.689 39.000 0.075 0.000 1.142 172 F HN 0.312 nan 8.300 nan 0.000 0.483 173 P HA -0.061 nan 4.420 nan 0.000 0.266 173 P C -0.500 176.892 177.300 0.153 0.000 1.180 173 P CA -0.060 63.115 63.100 0.126 0.000 0.765 173 P CB 0.607 32.365 31.700 0.097 0.000 0.806 174 A N 3.029 125.918 122.820 0.115 0.000 2.425 174 A HA 0.469 4.707 4.320 -0.137 0.000 0.249 174 A C -0.159 177.531 177.584 0.175 0.000 1.084 174 A CA -0.142 51.980 52.037 0.142 0.000 0.781 174 A CB -0.348 18.677 19.000 0.042 0.000 1.019 174 A HN 0.436 nan 8.150 nan 0.000 0.490 175 L N 1.570 122.923 121.223 0.217 0.000 2.370 175 L HA 0.500 4.758 4.340 -0.137 0.000 0.266 175 L C -0.212 176.778 176.870 0.200 0.000 1.002 175 L CA -0.175 54.784 54.840 0.199 0.000 0.818 175 L CB 1.465 43.598 42.059 0.123 0.000 1.325 175 L HN 0.610 nan 8.230 nan 0.000 0.418 176 L N 2.769 124.059 121.223 0.112 0.000 2.305 176 L HA 0.531 4.788 4.340 -0.137 0.000 0.281 176 L C -0.389 176.449 176.870 -0.054 0.000 1.085 176 L CA -0.222 54.562 54.840 -0.092 0.000 0.813 176 L CB 1.103 43.051 42.059 -0.185 0.000 1.157 176 L HN 0.596 nan 8.230 nan 0.000 0.436 177 Q N 2.203 121.954 119.800 -0.082 0.000 2.371 177 Q HA 0.156 4.414 4.340 -0.137 0.000 0.244 177 Q C -0.446 175.513 176.000 -0.068 0.000 0.882 177 Q CA -0.231 55.543 55.803 -0.048 0.000 0.866 177 Q CB 2.005 30.736 28.738 -0.012 0.000 1.399 177 Q HN 0.713 nan 8.270 nan 0.000 0.432 178 S N 1.596 117.254 115.700 -0.069 0.000 3.635 178 S HA -0.219 4.168 4.470 -0.137 0.000 0.328 178 S C 0.778 175.309 174.600 -0.115 0.000 1.135 178 S CA 1.466 59.622 58.200 -0.075 0.000 0.942 178 S CB -1.510 61.660 63.200 -0.051 0.000 0.930 178 S HN 1.317 nan 8.310 nan 0.000 0.512 179 G N -0.876 107.831 108.800 -0.155 0.000 2.143 179 G HA2 -0.266 3.612 3.960 -0.137 0.000 0.249 179 G HA3 -0.266 3.612 3.960 -0.137 0.000 0.249 179 G C -0.150 174.578 174.900 -0.286 0.000 0.981 179 G CA 0.420 45.383 45.100 -0.228 0.000 0.665 179 G HN 0.741 nan 8.290 nan 0.000 0.528 180 L N -1.483 119.597 121.223 -0.239 0.000 2.327 180 L HA 0.714 4.971 4.340 -0.137 0.000 0.258 180 L C -0.170 176.514 176.870 -0.311 0.000 1.024 180 L CA -1.682 53.026 54.840 -0.219 0.000 0.825 180 L CB 1.388 43.385 42.059 -0.103 0.000 1.386 180 L HN -0.002 nan 8.230 nan 0.000 0.417 181 Y N -0.226 119.904 120.300 -0.282 0.000 2.310 181 Y HA 0.488 4.951 4.550 -0.144 0.000 0.326 181 Y C 0.197 175.821 175.900 -0.461 0.000 1.151 181 Y CA -0.393 57.409 58.100 -0.496 0.000 1.195 181 Y CB 1.876 39.765 38.460 -0.952 0.000 1.210 181 Y HN 0.311 nan 8.280 nan 0.000 0.483 182 T N 5.084 119.682 114.554 0.072 0.000 2.928 182 T HA 0.608 4.876 4.350 -0.137 0.000 0.296 182 T C -0.790 174.053 174.700 0.239 0.000 1.000 182 T CA -0.761 61.450 62.100 0.184 0.000 0.989 182 T CB 0.671 69.613 68.868 0.124 0.000 1.005 182 T HN 0.582 nan 8.240 nan 0.000 0.442 183 M N 1.362 121.143 119.600 0.302 0.000 2.691 183 M HA 0.943 5.341 4.480 -0.137 0.000 0.293 183 M C -0.773 175.654 176.300 0.213 0.000 1.259 183 M CA -0.597 54.851 55.300 0.248 0.000 0.827 183 M CB 2.077 34.825 32.600 0.246 0.000 1.753 183 M HN 0.418 nan 8.290 nan 0.000 0.465 184 S N -0.491 115.366 115.700 0.261 0.000 2.638 184 S HA 0.906 5.294 4.470 -0.137 0.000 0.274 184 S C -1.063 173.801 174.600 0.440 0.000 1.157 184 S CA -0.709 57.660 58.200 0.282 0.000 0.826 184 S CB 1.481 64.793 63.200 0.188 0.000 1.139 184 S HN 1.085 nan 8.310 nan 0.000 0.474 185 S N 0.282 116.247 115.700 0.442 0.000 2.556 185 S HA 0.850 5.238 4.470 -0.137 0.000 0.271 185 S C -1.101 173.798 174.600 0.497 0.000 1.135 185 S CA -0.355 58.139 58.200 0.489 0.000 0.858 185 S CB 1.415 64.929 63.200 0.523 0.000 1.114 185 S HN 1.405 nan 8.310 nan 0.000 0.468 186 S N 1.611 117.523 115.700 0.353 0.000 2.599 186 S HA 0.865 5.253 4.470 -0.137 0.000 0.294 186 S C -1.113 173.263 174.600 -0.373 0.000 1.094 186 S CA -0.763 57.479 58.200 0.071 0.000 0.931 186 S CB 1.554 64.850 63.200 0.161 0.000 1.093 186 S HN 0.841 nan 8.310 nan 0.000 0.488 187 V N 1.293 120.759 119.914 -0.745 0.000 2.735 187 V HA 0.817 4.855 4.120 -0.137 0.000 0.310 187 V C -0.496 175.345 176.094 -0.421 0.000 1.061 187 V CA -0.083 61.712 62.300 -0.843 0.000 0.913 187 V CB 2.143 33.042 31.823 -1.541 0.000 1.005 187 V HN 1.240 nan 8.190 nan 0.000 0.428 188 T N 5.212 119.616 114.554 -0.250 0.000 2.824 188 T HA 0.730 4.998 4.350 -0.137 0.000 0.282 188 T C -0.860 173.763 174.700 -0.128 0.000 0.993 188 T CA -0.251 61.757 62.100 -0.153 0.000 0.967 188 T CB 1.239 70.072 68.868 -0.058 0.000 0.960 188 T HN 1.178 nan 8.240 nan 0.000 0.441 189 V N 2.620 122.476 119.914 -0.096 0.000 2.769 189 V HA 0.859 4.897 4.120 -0.137 0.000 0.312 189 V C -2.675 173.421 176.094 0.004 0.000 1.061 189 V CA -3.000 59.276 62.300 -0.040 0.000 0.931 189 V CB 1.565 33.382 31.823 -0.009 0.000 1.010 189 V HN 0.803 nan 8.190 nan 0.000 0.433 190 P HA 0.131 nan 4.420 nan 0.000 0.266 190 P C 0.584 177.919 177.300 0.057 0.000 1.195 190 P CA 0.251 63.369 63.100 0.030 0.000 0.768 190 P CB 1.207 32.920 31.700 0.023 0.000 0.838 191 S N 1.637 117.372 115.700 0.058 0.000 2.474 191 S HA -0.089 4.299 4.470 -0.137 0.000 0.235 191 S C 1.869 176.511 174.600 0.070 0.000 0.997 191 S CA 0.982 59.231 58.200 0.081 0.000 0.949 191 S CB -0.629 62.611 63.200 0.066 0.000 0.766 191 S HN 0.535 nan 8.310 nan 0.000 0.517 192 S N 0.695 116.425 115.700 0.050 0.000 2.462 192 S HA -0.047 4.340 4.470 -0.137 0.000 0.243 192 S C 0.966 175.592 174.600 0.043 0.000 1.003 192 S CA 0.867 59.090 58.200 0.038 0.000 0.970 192 S CB -0.095 63.123 63.200 0.029 0.000 0.762 192 S HN 0.573 nan 8.310 nan 0.000 0.510 193 T N -1.371 113.228 114.554 0.075 0.000 2.907 193 T HA 0.418 4.685 4.350 -0.137 0.000 0.290 193 T C -1.972 172.840 174.700 0.188 0.000 1.066 193 T CA -0.688 61.469 62.100 0.095 0.000 1.012 193 T CB 0.575 69.508 68.868 0.109 0.000 1.184 193 T HN 0.357 nan 8.240 nan 0.000 0.522 194 W N 3.243 124.556 121.300 0.022 0.000 3.314 194 W HA -0.134 4.456 4.660 -0.118 0.000 0.442 194 W C -2.139 174.391 176.519 0.019 0.000 1.825 194 W CA -0.185 57.175 57.345 0.026 0.000 0.506 194 W CB -0.856 28.620 29.460 0.027 0.000 2.865 194 W HN 0.684 nan 8.180 nan 0.000 0.508 195 P HA -0.271 nan 4.420 nan 0.000 0.217 195 P C 1.565 178.627 177.300 -0.397 0.000 1.148 195 P CA 2.784 65.545 63.100 -0.564 0.000 0.834 195 P CB 0.005 31.360 31.700 -0.575 0.000 0.783 196 S N -0.899 114.692 115.700 -0.181 0.000 2.345 196 S HA -0.096 4.292 4.470 -0.137 0.000 0.220 196 S C 1.097 175.666 174.600 -0.051 0.000 1.031 196 S CA 0.783 58.928 58.200 -0.093 0.000 0.996 196 S CB -0.722 62.454 63.200 -0.039 0.000 0.882 196 S HN 0.249 nan 8.310 nan 0.000 0.445 197 Q N 1.055 120.857 119.800 0.003 0.000 2.359 197 Q HA 0.495 4.752 4.340 -0.137 0.000 0.275 197 Q C -0.968 175.094 176.000 0.104 0.000 1.082 197 Q CA -0.639 55.190 55.803 0.043 0.000 0.849 197 Q CB 0.252 29.025 28.738 0.058 0.000 1.377 197 Q HN 0.066 nan 8.270 nan 0.000 0.452 198 T N 0.974 115.596 114.554 0.113 0.000 2.919 198 T HA 0.372 4.640 4.350 -0.137 0.000 0.302 198 T C 0.275 175.112 174.700 0.228 0.000 1.031 198 T CA -0.565 61.636 62.100 0.168 0.000 1.127 198 T CB 0.643 69.579 68.868 0.114 0.000 0.952 198 T HN 0.524 nan 8.240 nan 0.000 0.540 199 V N 0.678 120.777 119.914 0.308 0.000 2.709 199 V HA 0.868 4.906 4.120 -0.137 0.000 0.308 199 V C -0.635 175.611 176.094 0.253 0.000 1.062 199 V CA -0.499 61.975 62.300 0.290 0.000 0.901 199 V CB 2.304 34.309 31.823 0.303 0.000 1.003 199 V HN 0.872 nan 8.190 nan 0.000 0.425 200 T N 4.512 119.176 114.554 0.183 0.000 2.893 200 T HA 0.604 4.872 4.350 -0.137 0.000 0.293 200 T C -0.321 174.235 174.700 -0.240 0.000 1.027 200 T CA -0.271 61.839 62.100 0.017 0.000 0.988 200 T CB 1.245 70.111 68.868 -0.004 0.000 1.043 200 T HN 1.306 nan 8.240 nan 0.000 0.461 201 c N 1.371 119.670 118.600 -0.501 0.000 2.355 201 c HA 0.907 5.394 4.570 -0.137 0.000 0.332 201 c C 0.201 174.008 174.090 -0.471 0.000 1.255 201 c CA -0.865 54.910 56.329 -0.923 0.000 1.792 201 c CB 0.162 41.929 42.510 -1.238 0.000 2.300 201 c HN 0.741 nan 8.230 nan 0.000 0.515 202 S N 1.570 117.029 115.700 -0.402 0.000 2.482 202 S HA 0.722 5.109 4.470 -0.137 0.000 0.303 202 S C -0.596 173.863 174.600 -0.235 0.000 1.091 202 S CA -0.498 57.556 58.200 -0.242 0.000 1.057 202 S CB 1.557 64.658 63.200 -0.165 0.000 1.031 202 S HN 0.760 nan 8.310 nan 0.000 0.485 203 V N 2.317 122.116 119.914 -0.191 0.000 2.407 203 V HA 0.697 4.735 4.120 -0.137 0.000 0.291 203 V C -0.165 175.848 176.094 -0.135 0.000 1.018 203 V CA -0.751 61.438 62.300 -0.184 0.000 0.842 203 V CB 1.268 32.965 31.823 -0.209 0.000 0.996 203 V HN 0.986 nan 8.190 nan 0.000 0.426 204 A N 3.325 126.075 122.820 -0.117 0.000 2.273 204 A HA 0.630 4.868 4.320 -0.137 0.000 0.320 204 A C -0.568 176.989 177.584 -0.045 0.000 1.358 204 A CA -0.300 51.692 52.037 -0.074 0.000 0.910 204 A CB -0.125 18.834 19.000 -0.068 0.000 1.159 204 A HN 1.004 nan 8.150 nan 0.000 0.526 205 H N 4.165 123.152 119.070 -0.138 0.000 2.691 205 H HA 0.466 4.943 4.556 -0.133 0.000 0.281 205 H C -2.346 172.939 175.328 -0.072 0.000 1.121 205 H CA -2.184 53.784 56.048 -0.132 0.000 1.254 205 H CB 1.253 30.926 29.762 -0.149 0.000 1.390 205 H HN 0.330 nan 8.280 nan 0.000 0.491 206 P HA -0.117 nan 4.420 nan 0.000 0.222 206 P C -0.053 177.088 177.300 -0.265 0.000 1.142 206 P CA 1.250 64.239 63.100 -0.185 0.000 0.788 206 P CB 0.145 31.768 31.700 -0.127 0.000 0.767 207 A N -0.467 122.059 122.820 -0.491 0.000 3.037 207 A HA 0.322 4.560 4.320 -0.137 0.000 0.272 207 A C 1.075 178.542 177.584 -0.195 0.000 1.723 207 A CA 0.207 52.048 52.037 -0.325 0.000 1.413 207 A CB -1.226 17.575 19.000 -0.331 0.000 1.112 207 A HN 0.004 nan 8.150 nan 0.000 0.606 208 S N -0.527 115.098 115.700 -0.124 0.000 3.143 208 S HA -0.191 4.197 4.470 -0.137 0.000 0.291 208 S C 0.665 175.250 174.600 -0.024 0.000 1.294 208 S CA 1.399 59.566 58.200 -0.056 0.000 1.115 208 S CB -1.681 61.502 63.200 -0.028 0.000 1.318 208 S HN 1.546 nan 8.310 nan 0.000 0.685 209 S N 0.322 116.019 115.700 -0.006 0.000 2.566 209 S HA 0.765 5.153 4.470 -0.137 0.000 0.298 209 S C -0.442 174.148 174.600 -0.016 0.000 1.083 209 S CA -0.296 57.905 58.200 0.003 0.000 0.978 209 S CB 2.287 65.505 63.200 0.030 0.000 1.073 209 S HN 0.391 nan 8.310 nan 0.000 0.491 210 T N -0.204 114.334 114.554 -0.027 0.000 2.841 210 T HA 0.717 4.984 4.350 -0.137 0.000 0.285 210 T C -0.561 174.109 174.700 -0.050 0.000 0.991 210 T CA -0.711 61.362 62.100 -0.045 0.000 0.966 210 T CB 1.260 70.099 68.868 -0.047 0.000 0.962 210 T HN 0.640 nan 8.240 nan 0.000 0.438 211 T N 1.348 115.860 114.554 -0.071 0.000 2.912 211 T HA 0.732 5.000 4.350 -0.137 0.000 0.288 211 T C -0.214 174.428 174.700 -0.097 0.000 1.030 211 T CA -0.932 61.123 62.100 -0.076 0.000 1.020 211 T CB 1.635 70.449 68.868 -0.089 0.000 1.056 211 T HN 0.909 nan 8.240 nan 0.000 0.480 212 V N -0.388 119.476 119.914 -0.084 0.000 2.488 212 V HA 0.629 4.666 4.120 -0.137 0.000 0.293 212 V C -1.231 174.820 176.094 -0.071 0.000 1.027 212 V CA -0.764 61.482 62.300 -0.091 0.000 0.862 212 V CB 1.680 33.466 31.823 -0.062 0.000 1.008 212 V HN 0.897 nan 8.190 nan 0.000 0.428 213 D N 2.946 123.292 120.400 -0.090 0.000 2.619 213 D HA 0.604 5.161 4.640 -0.137 0.000 0.241 213 D C -0.939 175.354 176.300 -0.012 0.000 1.087 213 D CA -0.569 53.406 54.000 -0.042 0.000 0.851 213 D CB 2.897 43.670 40.800 -0.046 0.000 1.474 213 D HN 0.508 nan 8.370 nan 0.000 0.478 214 K N 1.503 121.930 120.400 0.045 0.000 2.164 214 K HA 0.377 4.615 4.320 -0.137 0.000 0.258 214 K C -0.303 176.390 176.600 0.156 0.000 0.951 214 K CA -0.572 55.774 56.287 0.098 0.000 0.844 214 K CB 1.313 33.871 32.500 0.097 0.000 1.099 214 K HN 0.028 nan 8.250 nan 0.000 0.435 215 K N 2.955 123.500 120.400 0.242 0.000 2.299 215 K HA 0.327 4.565 4.320 -0.137 0.000 0.268 215 K C -0.603 176.347 176.600 0.582 0.000 1.075 215 K CA -0.376 56.117 56.287 0.344 0.000 0.936 215 K CB 0.672 33.286 32.500 0.191 0.000 1.228 215 K HN 0.385 nan 8.250 nan 0.000 0.454 216 L N 2.189 123.661 121.223 0.415 0.000 2.330 216 L HA 0.390 4.648 4.340 -0.137 0.000 0.271 216 L C -0.400 176.662 176.870 0.320 0.000 1.013 216 L CA -0.098 54.905 54.840 0.272 0.000 0.816 216 L CB 1.584 43.734 42.059 0.151 0.000 1.287 216 L HN 0.838 nan 8.230 nan 0.000 0.435 217 E N 0.000 120.275 120.200 0.124 0.000 2.725 217 E HA 0.000 4.268 4.350 -0.137 0.000 0.291 217 E CA 0.000 56.434 56.400 0.057 0.000 0.976 217 E CB 0.000 29.826 29.700 0.210 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440