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 1e57_1_B DATA FIRST_RESID 6 DATA SEQUENCE VVKVKQASIP APGSILSQPN TEQSPAIVLP FQFEATTFGT AETAAQVSLQ DATA SEQUENCE TADPITKLTA PYRHAQIVEC KAILTPTDLA VSNPLTVYLA WVPANSPATP DATA SEQUENCE TQILRVYGGQ SFVLGGAISA AKTIEVPLNL DSVNRMLKDS VTYTDTPKLL DATA SEQUENCE AYSRAPTNPS KIPTASIQIS GRIRLSKPML IAN 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.095 176.094 0.001 0.000 1.182 6 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 6 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 7 V N -2.639 117.279 119.914 0.006 0.000 3.130 7 V HA 1.049 5.169 4.120 0.000 0.000 0.310 7 V C -0.274 175.835 176.094 0.026 0.000 1.158 7 V CA -0.037 62.272 62.300 0.016 0.000 1.029 7 V CB 1.485 33.321 31.823 0.021 0.000 1.057 7 V HN 0.966 nan 8.190 nan 0.000 0.436 8 K N 0.723 121.141 120.400 0.030 0.000 2.123 8 K HA 0.891 5.211 4.320 0.000 0.000 0.259 8 K C -0.848 175.786 176.600 0.057 0.000 0.960 8 K CA -0.293 56.019 56.287 0.042 0.000 0.872 8 K CB 1.723 34.243 32.500 0.034 0.000 1.079 8 K HN 1.573 nan 8.250 nan 0.000 0.440 9 V N 3.085 123.046 119.914 0.079 0.000 2.610 9 V HA 0.256 4.376 4.120 0.000 0.000 0.288 9 V C -0.462 175.695 176.094 0.104 0.000 1.055 9 V CA -0.999 61.356 62.300 0.092 0.000 0.902 9 V CB 1.501 33.409 31.823 0.141 0.000 1.030 9 V HN 0.917 nan 8.190 nan 0.000 0.448 10 K N 3.231 123.679 120.400 0.080 0.000 2.412 10 K HA 0.188 4.508 4.320 0.000 0.000 0.281 10 K C 0.196 176.855 176.600 0.099 0.000 1.027 10 K CA 0.019 56.359 56.287 0.088 0.000 0.989 10 K CB 0.647 33.185 32.500 0.063 0.000 0.935 10 K HN 0.729 nan 8.250 nan 0.000 0.475 11 Q N 3.136 123.017 119.800 0.136 0.000 2.314 11 Q HA 0.237 4.577 4.340 0.000 0.000 0.257 11 Q C -0.973 175.102 176.000 0.125 0.000 0.975 11 Q CA -0.627 55.261 55.803 0.141 0.000 0.933 11 Q CB 1.149 30.020 28.738 0.223 0.000 1.195 11 Q HN 0.726 nan 8.270 nan 0.000 0.426 12 A N 3.753 126.621 122.820 0.079 0.000 2.520 12 A HA 0.325 4.645 4.320 0.000 0.000 0.245 12 A C -0.468 177.264 177.584 0.247 0.000 1.072 12 A CA 0.178 52.283 52.037 0.113 0.000 0.761 12 A CB 0.341 19.352 19.000 0.018 0.000 1.004 12 A HN 0.786 nan 8.150 nan 0.000 0.499 13 S N 1.210 117.054 115.700 0.240 0.000 2.740 13 S HA 0.742 5.212 4.470 0.000 0.000 0.300 13 S C -0.783 173.894 174.600 0.128 0.000 1.147 13 S CA -0.612 57.718 58.200 0.216 0.000 0.871 13 S CB 1.472 64.750 63.200 0.130 0.000 1.173 13 S HN 0.762 nan 8.310 nan 0.000 0.510 14 I N 2.961 123.546 120.570 0.025 0.000 2.545 14 I HA 0.428 4.598 4.170 0.000 0.000 0.292 14 I C -2.538 173.564 176.117 -0.026 0.000 1.040 14 I CA -2.411 58.866 61.300 -0.038 0.000 1.068 14 I CB 2.069 39.976 38.000 -0.156 0.000 1.251 14 I HN 0.417 nan 8.210 nan 0.000 0.424 15 P HA 0.123 nan 4.420 nan 0.000 0.257 15 P C -0.669 176.617 177.300 -0.023 0.000 1.189 15 P CA -0.006 63.084 63.100 -0.016 0.000 0.780 15 P CB 0.355 32.048 31.700 -0.012 0.000 0.772 16 A N 5.317 128.125 122.820 -0.021 0.000 3.426 16 A HA 0.352 4.672 4.320 0.000 0.000 0.222 16 A C -2.480 175.092 177.584 -0.019 0.000 1.090 16 A CA -0.863 51.162 52.037 -0.020 0.000 1.026 16 A CB 0.353 19.340 19.000 -0.022 0.000 1.342 16 A HN 0.344 nan 8.150 nan 0.000 0.695 17 P HA 0.278 nan 4.420 nan 0.000 0.268 17 P C 0.491 177.776 177.300 -0.024 0.000 1.208 17 P CA 0.634 63.716 63.100 -0.030 0.000 0.777 17 P CB 1.043 32.726 31.700 -0.028 0.000 0.875 18 G N 1.392 110.168 108.800 -0.039 0.000 2.356 18 G HA2 0.301 4.261 3.960 0.000 0.000 0.298 18 G HA3 0.301 4.261 3.960 0.000 0.000 0.298 18 G C -0.225 174.667 174.900 -0.013 0.000 1.145 18 G CA -0.413 44.673 45.100 -0.023 0.000 0.850 18 G HN 0.453 nan 8.290 nan 0.000 0.487 19 S N 0.770 116.495 115.700 0.042 0.000 2.525 19 S HA 0.206 4.676 4.470 0.000 0.000 0.285 19 S C 0.667 175.358 174.600 0.152 0.000 1.283 19 S CA -0.234 58.010 58.200 0.073 0.000 1.072 19 S CB 0.223 63.472 63.200 0.081 0.000 0.867 19 S HN 0.570 nan 8.310 nan 0.000 0.492 20 I N 1.441 122.079 120.570 0.113 0.000 3.660 20 I HA 0.541 4.711 4.170 0.000 0.000 0.285 20 I C 0.190 176.463 176.117 0.260 0.000 1.266 20 I CA -1.228 60.181 61.300 0.181 0.000 0.987 20 I CB 0.013 38.015 38.000 0.003 0.000 1.417 20 I HN 0.392 nan 8.210 nan 0.000 0.590 21 L N 1.050 122.442 121.223 0.281 0.000 2.418 21 L HA 0.363 4.703 4.340 0.000 0.000 0.265 21 L C 0.862 177.809 176.870 0.127 0.000 1.143 21 L CA 0.304 55.258 54.840 0.189 0.000 0.809 21 L CB 1.458 43.644 42.059 0.212 0.000 1.124 21 L HN 0.930 nan 8.230 nan 0.000 0.456 22 S N 2.465 118.219 115.700 0.091 0.000 2.233 22 S HA -0.075 4.395 4.470 0.000 0.000 0.334 22 S C 0.195 174.840 174.600 0.074 0.000 1.401 22 S CA 0.588 58.828 58.200 0.067 0.000 2.486 22 S CB -0.105 63.122 63.200 0.046 0.000 0.525 22 S HN 0.759 nan 8.310 nan 0.000 0.348 23 Q N -0.400 119.433 119.800 0.054 0.000 2.889 23 Q HA 0.191 4.531 4.340 0.000 0.000 0.262 23 Q C -2.454 173.554 176.000 0.012 0.000 0.966 23 Q CA -0.955 54.872 55.803 0.040 0.000 0.858 23 Q CB 0.586 29.346 28.738 0.036 0.000 1.845 23 Q HN 0.397 nan 8.270 nan 0.000 0.464 24 P HA 0.167 nan 4.420 nan 0.000 0.214 24 P C 0.100 177.393 177.300 -0.011 0.000 1.110 24 P CA 0.586 63.675 63.100 -0.018 0.000 0.659 24 P CB 0.253 31.928 31.700 -0.041 0.000 0.803 25 N N -0.315 118.376 118.700 -0.015 0.000 2.333 25 N HA 0.072 4.812 4.740 0.000 0.000 0.183 25 N C 0.728 176.233 175.510 -0.008 0.000 1.030 25 N CA 1.865 54.909 53.050 -0.010 0.000 0.867 25 N CB -0.497 37.983 38.487 -0.012 0.000 1.027 25 N HN 0.640 nan 8.380 nan 0.000 0.435 26 T N 0.370 114.917 114.554 -0.011 0.000 3.929 26 T HA 0.272 4.622 4.350 0.000 0.000 0.156 26 T C -0.837 173.855 174.700 -0.013 0.000 0.507 26 T CA -0.525 61.570 62.100 -0.008 0.000 0.939 26 T CB -0.779 68.086 68.868 -0.005 0.000 1.337 26 T HN -0.059 nan 8.240 nan 0.000 0.526 27 E N 1.364 121.553 120.200 -0.019 0.000 2.663 27 E HA -0.167 4.183 4.350 0.000 0.000 0.190 27 E C 1.429 178.007 176.600 -0.037 0.000 1.367 27 E CA 1.110 57.492 56.400 -0.029 0.000 0.699 27 E CB -1.463 28.226 29.700 -0.018 0.000 1.132 27 E HN 1.014 nan 8.360 nan 0.000 0.402 28 Q N -0.913 118.856 119.800 -0.051 0.000 2.047 28 Q HA -0.207 4.133 4.340 0.000 0.000 0.211 28 Q C 0.902 176.878 176.000 -0.041 0.000 1.005 28 Q CA 1.893 57.668 55.803 -0.048 0.000 0.866 28 Q CB -0.167 28.533 28.738 -0.064 0.000 0.938 28 Q HN 0.332 nan 8.270 nan 0.000 0.414 29 S N 1.154 116.822 115.700 -0.053 0.000 2.501 29 S HA 0.463 4.933 4.470 0.000 0.000 0.301 29 S C -2.328 172.254 174.600 -0.031 0.000 1.096 29 S CA -2.003 56.175 58.200 -0.036 0.000 1.063 29 S CB 1.229 64.409 63.200 -0.033 0.000 1.042 29 S HN 0.273 nan 8.310 nan 0.000 0.494 30 P HA 0.493 nan 4.420 nan 0.000 0.274 30 P C -0.733 176.553 177.300 -0.023 0.000 1.260 30 P CA -0.359 62.731 63.100 -0.017 0.000 0.793 30 P CB 0.696 32.391 31.700 -0.009 0.000 1.048 31 A N -0.084 122.717 122.820 -0.032 0.000 2.566 31 A HA 0.788 5.108 4.320 0.000 0.000 0.291 31 A C -1.292 176.255 177.584 -0.060 0.000 1.278 31 A CA -0.401 51.600 52.037 -0.059 0.000 0.711 31 A CB 0.926 19.885 19.000 -0.068 0.000 1.332 31 A HN 0.504 nan 8.150 nan 0.000 0.478 32 I N -1.199 119.313 120.570 -0.097 0.000 3.006 32 I HA 0.607 4.777 4.170 0.000 0.000 0.306 32 I C -1.575 174.496 176.117 -0.077 0.000 1.250 32 I CA -0.798 60.459 61.300 -0.071 0.000 0.996 32 I CB 2.323 40.286 38.000 -0.060 0.000 1.261 32 I HN 0.393 nan 8.210 nan 0.000 0.442 33 V N 6.992 126.883 119.914 -0.038 0.000 2.311 33 V HA 0.478 4.598 4.120 0.000 0.000 0.275 33 V C -0.178 175.918 176.094 0.003 0.000 1.022 33 V CA -0.517 61.772 62.300 -0.020 0.000 0.830 33 V CB 0.596 32.417 31.823 -0.003 0.000 1.012 33 V HN 0.467 nan 8.190 nan 0.000 0.452 34 L N 7.409 128.636 121.223 0.007 0.000 2.331 34 L HA 0.699 5.039 4.340 0.000 0.000 0.275 34 L C -2.353 174.591 176.870 0.124 0.000 1.022 34 L CA -1.677 53.193 54.840 0.050 0.000 0.812 34 L CB 2.764 44.844 42.059 0.034 0.000 1.257 34 L HN 0.384 nan 8.230 nan 0.000 0.435 35 P HA 0.617 nan 4.420 nan 0.000 0.287 35 P C -1.531 175.988 177.300 0.364 0.000 1.292 35 P CA -0.466 62.778 63.100 0.239 0.000 0.879 35 P CB 2.222 33.988 31.700 0.109 0.000 1.214 36 F N -2.675 117.316 119.950 0.067 0.000 2.713 36 F HA 0.677 5.204 4.527 0.000 0.000 0.311 36 F C -1.676 174.215 175.800 0.152 0.000 1.141 36 F CA -1.063 56.998 58.000 0.102 0.000 0.939 36 F CB 1.602 40.660 39.000 0.097 0.000 1.325 36 F HN 0.388 nan 8.300 nan 0.000 0.453 37 Q N 2.854 122.728 119.800 0.123 0.000 2.643 37 Q HA 0.401 4.741 4.340 0.000 0.000 0.225 37 Q C -2.297 173.844 176.000 0.236 0.000 0.786 37 Q CA -0.482 55.333 55.803 0.021 0.000 0.953 37 Q CB 1.505 30.203 28.738 -0.066 0.000 1.517 37 Q HN 0.772 nan 8.270 nan 0.000 0.457 38 F N -0.012 119.981 119.950 0.072 0.000 2.631 38 F HA 0.696 5.223 4.527 0.000 0.000 0.350 38 F C -0.299 175.538 175.800 0.063 0.000 1.080 38 F CA -1.481 56.573 58.000 0.090 0.000 1.026 38 F CB 0.858 39.942 39.000 0.141 0.000 1.347 38 F HN 0.321 nan 8.300 nan 0.000 0.501 39 E N 0.526 120.722 120.200 -0.007 0.000 2.229 39 E HA 0.493 4.843 4.350 0.000 0.000 0.283 39 E C 0.187 176.690 176.600 -0.162 0.000 1.030 39 E CA -0.200 56.135 56.400 -0.108 0.000 0.836 39 E CB 1.507 31.220 29.700 0.022 0.000 1.068 39 E HN 0.838 nan 8.360 nan 0.000 0.401 40 A N 3.693 126.364 122.820 -0.249 0.000 1.903 40 A HA 0.145 4.465 4.320 0.000 0.000 0.217 40 A C 0.524 178.095 177.584 -0.021 0.000 1.387 40 A CA 0.848 52.797 52.037 -0.147 0.000 0.604 40 A CB 0.260 19.160 19.000 -0.166 0.000 1.043 40 A HN 0.603 nan 8.150 nan 0.000 0.481 41 T N -1.088 113.465 114.554 -0.003 0.000 2.853 41 T HA 0.507 4.857 4.350 0.000 0.000 0.311 41 T C -0.479 174.249 174.700 0.047 0.000 1.307 41 T CA -0.023 62.064 62.100 -0.023 0.000 1.019 41 T CB 1.541 70.333 68.868 -0.126 0.000 1.264 41 T HN 0.702 nan 8.240 nan 0.000 0.497 42 T N -0.285 114.239 114.554 -0.049 0.000 2.902 42 T HA 0.849 5.199 4.350 0.000 0.000 0.280 42 T C -0.880 173.754 174.700 -0.110 0.000 0.992 42 T CA -0.432 61.695 62.100 0.044 0.000 1.015 42 T CB 0.487 69.353 68.868 -0.004 0.000 1.044 42 T HN 0.320 nan 8.240 nan 0.000 0.520 43 F N -1.194 118.724 119.950 -0.053 0.000 2.650 43 F HA 0.702 5.229 4.527 0.000 0.000 0.320 43 F C 1.412 177.185 175.800 -0.046 0.000 1.091 43 F CA -0.173 57.793 58.000 -0.056 0.000 0.962 43 F CB 1.528 40.486 39.000 -0.069 0.000 1.363 43 F HN 0.932 nan 8.300 nan 0.000 0.482 44 G N -0.166 108.723 108.800 0.150 0.000 2.363 44 G HA2 -0.385 3.575 3.960 0.000 0.000 0.238 44 G HA3 -0.385 3.575 3.960 0.000 0.000 0.238 44 G C 1.149 176.062 174.900 0.022 0.000 1.062 44 G CA 0.905 46.048 45.100 0.072 0.000 0.629 44 G HN 1.006 nan 8.290 nan 0.000 0.514 45 T N -1.585 112.971 114.554 0.003 0.000 2.962 45 T HA 0.542 4.892 4.350 0.000 0.000 0.270 45 T C 1.119 175.805 174.700 -0.023 0.000 1.088 45 T CA 2.354 64.446 62.100 -0.013 0.000 1.127 45 T CB 0.045 68.900 68.868 -0.022 0.000 0.883 45 T HN 2.326 nan 8.240 nan 0.000 0.493 46 A N 0.344 123.142 122.820 -0.037 0.000 2.343 46 A HA 0.491 4.811 4.320 0.000 0.000 0.296 46 A C -1.151 176.395 177.584 -0.064 0.000 1.020 46 A CA -0.682 51.330 52.037 -0.042 0.000 0.579 46 A CB -0.145 18.829 19.000 -0.043 0.000 1.441 46 A HN 0.290 nan 8.150 nan 0.000 0.552 47 E N 1.090 121.254 120.200 -0.060 0.000 2.491 47 E HA 0.315 4.665 4.350 0.000 0.000 0.250 47 E C -0.074 176.453 176.600 -0.122 0.000 1.061 47 E CA 0.843 57.198 56.400 -0.075 0.000 0.942 47 E CB 0.085 29.752 29.700 -0.055 0.000 0.957 47 E HN 0.680 nan 8.360 nan 0.000 0.480 48 T N 1.732 116.173 114.554 -0.188 0.000 2.779 48 T HA 0.704 5.054 4.350 0.000 0.000 0.280 48 T C -0.439 174.104 174.700 -0.263 0.000 0.987 48 T CA -0.811 61.109 62.100 -0.299 0.000 0.966 48 T CB 1.761 70.271 68.868 -0.597 0.000 0.933 48 T HN 0.431 nan 8.240 nan 0.000 0.442 49 A N 1.823 124.530 122.820 -0.189 0.000 2.667 49 A HA 0.802 5.122 4.320 0.000 0.000 0.291 49 A C -0.247 177.286 177.584 -0.086 0.000 1.123 49 A CA -0.531 51.437 52.037 -0.115 0.000 0.832 49 A CB 0.337 19.299 19.000 -0.063 0.000 1.396 49 A HN 1.428 nan 8.150 nan 0.000 0.401 50 A N 1.887 124.655 122.820 -0.086 0.000 2.437 50 A HA 0.990 5.310 4.320 0.000 0.000 0.288 50 A C -0.710 176.865 177.584 -0.014 0.000 1.201 50 A CA -0.590 51.418 52.037 -0.048 0.000 0.795 50 A CB 1.230 20.193 19.000 -0.061 0.000 1.359 50 A HN 1.313 nan 8.150 nan 0.000 0.435 51 Q N -0.355 119.451 119.800 0.010 0.000 2.296 51 Q HA 0.581 4.921 4.340 0.000 0.000 0.254 51 Q C -1.260 174.777 176.000 0.062 0.000 0.936 51 Q CA -0.878 54.946 55.803 0.035 0.000 0.834 51 Q CB 1.247 30.010 28.738 0.042 0.000 1.340 51 Q HN 1.058 nan 8.270 nan 0.000 0.428 52 V N -0.440 119.529 119.914 0.092 0.000 2.547 52 V HA 0.851 4.971 4.120 0.000 0.000 0.299 52 V C -0.341 175.857 176.094 0.173 0.000 1.040 52 V CA -0.574 61.809 62.300 0.139 0.000 0.913 52 V CB 1.670 33.611 31.823 0.197 0.000 0.992 52 V HN 0.775 nan 8.190 nan 0.000 0.449 53 S N 3.359 119.148 115.700 0.149 0.000 2.530 53 S HA 0.517 4.987 4.470 0.000 0.000 0.322 53 S C 0.750 175.426 174.600 0.126 0.000 1.085 53 S CA -0.802 57.484 58.200 0.142 0.000 1.096 53 S CB 1.004 64.260 63.200 0.093 0.000 0.988 53 S HN 0.785 nan 8.310 nan 0.000 0.466 54 L N 3.591 124.907 121.223 0.154 0.000 2.270 54 L HA -0.190 4.150 4.340 0.000 0.000 0.217 54 L C 2.661 179.531 176.870 -0.000 0.000 1.107 54 L CA 1.383 56.280 54.840 0.095 0.000 0.772 54 L CB -0.472 41.641 42.059 0.090 0.000 0.902 54 L HN 0.707 nan 8.230 nan 0.000 0.439 55 Q N 0.880 120.691 119.800 0.018 0.000 1.967 55 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 55 Q C 1.529 177.518 176.000 -0.018 0.000 0.985 55 Q CA 2.212 58.013 55.803 -0.004 0.000 0.839 55 Q CB -0.121 28.629 28.738 0.019 0.000 0.906 55 Q HN 0.487 nan 8.270 nan 0.000 0.423 56 T N -1.635 112.918 114.554 -0.000 0.000 3.240 56 T HA 0.666 5.016 4.350 0.000 0.000 0.248 56 T C -0.158 174.529 174.700 -0.022 0.000 0.929 56 T CA -0.059 62.034 62.100 -0.011 0.000 0.939 56 T CB 0.366 69.238 68.868 0.007 0.000 1.114 56 T HN 0.358 nan 8.240 nan 0.000 0.558 57 A N 1.470 124.250 122.820 -0.066 0.000 2.671 57 A HA 0.238 4.558 4.320 0.000 0.000 0.306 57 A C 1.481 178.964 177.584 -0.169 0.000 1.473 57 A CA -0.500 51.458 52.037 -0.133 0.000 1.155 57 A CB -0.349 18.476 19.000 -0.292 0.000 1.123 57 A HN 0.595 nan 8.150 nan 0.000 0.545 58 D N 3.919 124.269 120.400 -0.083 0.000 2.653 58 D HA -0.245 4.395 4.640 0.000 0.000 0.199 58 D C -0.514 175.721 176.300 -0.109 0.000 1.042 58 D CA 2.754 56.716 54.000 -0.064 0.000 0.876 58 D CB -0.650 40.141 40.800 -0.015 0.000 1.010 58 D HN 0.448 nan 8.370 nan 0.000 0.473 59 P HA -0.166 nan 4.420 nan 0.000 0.212 59 P C 2.235 179.408 177.300 -0.212 0.000 1.178 59 P CA 1.220 64.224 63.100 -0.159 0.000 0.915 59 P CB -0.295 31.290 31.700 -0.190 0.000 0.788 60 I N -0.156 120.187 120.570 -0.380 0.000 2.141 60 I HA -0.323 3.847 4.170 0.000 0.000 0.243 60 I C 2.394 178.386 176.117 -0.209 0.000 1.035 60 I CA 2.667 63.754 61.300 -0.354 0.000 1.302 60 I CB -1.194 36.562 38.000 -0.407 0.000 1.006 60 I HN 0.090 nan 8.210 nan 0.000 0.413 61 T N -0.238 114.225 114.554 -0.152 0.000 2.788 61 T HA -0.232 4.118 4.350 0.000 0.000 0.268 61 T C 1.798 176.462 174.700 -0.060 0.000 1.044 61 T CA 1.187 63.234 62.100 -0.088 0.000 1.139 61 T CB -0.266 68.563 68.868 -0.065 0.000 0.867 61 T HN 0.314 nan 8.240 nan 0.000 0.454 62 K N 0.288 120.650 120.400 -0.062 0.000 2.444 62 K HA -0.125 4.195 4.320 0.000 0.000 0.200 62 K C 1.165 177.754 176.600 -0.020 0.000 1.045 62 K CA 0.920 57.185 56.287 -0.037 0.000 0.934 62 K CB -0.063 32.420 32.500 -0.028 0.000 0.756 62 K HN 0.242 nan 8.250 nan 0.000 0.477 63 L N -1.415 119.795 121.223 -0.021 0.000 2.577 63 L HA 0.012 4.352 4.340 0.000 0.000 0.225 63 L C 2.342 179.279 176.870 0.112 0.000 1.053 63 L CA 1.002 55.863 54.840 0.036 0.000 0.866 63 L CB -0.178 41.879 42.059 -0.003 0.000 1.132 63 L HN 0.171 nan 8.230 nan 0.000 0.486 64 T N -2.686 111.892 114.554 0.039 0.000 2.942 64 T HA -0.008 4.342 4.350 0.000 0.000 0.265 64 T C 2.021 176.788 174.700 0.110 0.000 1.062 64 T CA 0.842 63.001 62.100 0.099 0.000 1.139 64 T CB -0.322 68.542 68.868 -0.006 0.000 0.883 64 T HN 0.137 nan 8.240 nan 0.000 0.468 65 A N 3.676 126.505 122.820 0.015 0.000 1.906 65 A HA -0.127 4.193 4.320 0.000 0.000 0.222 65 A C 0.410 177.940 177.584 -0.090 0.000 1.282 65 A CA 2.062 54.080 52.037 -0.031 0.000 0.675 65 A CB -2.004 16.967 19.000 -0.048 0.000 0.838 65 A HN 0.640 nan 8.150 nan 0.000 0.469 66 P HA 0.084 nan 4.420 nan 0.000 0.269 66 P C -0.907 175.875 177.300 -0.863 0.000 1.376 66 P CA 0.733 63.510 63.100 -0.539 0.000 0.775 66 P CB -0.457 30.835 31.700 -0.681 0.000 1.345 67 Y N -2.851 117.446 120.300 -0.005 0.000 2.655 67 Y HA 0.581 5.131 4.550 0.000 0.000 0.336 67 Y C 1.694 177.606 175.900 0.020 0.000 1.154 67 Y CA -0.943 57.162 58.100 0.008 0.000 1.055 67 Y CB 0.368 38.834 38.460 0.010 0.000 1.295 67 Y HN -0.388 nan 8.280 nan 0.000 0.465 68 R N -0.601 120.031 120.500 0.221 0.000 2.123 68 R HA 0.184 4.524 4.340 0.000 0.000 0.209 68 R C -0.374 176.044 176.300 0.196 0.000 1.078 68 R CA 1.102 57.299 56.100 0.162 0.000 1.028 68 R CB -0.454 29.926 30.300 0.134 0.000 0.939 68 R HN 0.760 nan 8.270 nan 0.000 0.463 69 H N -0.537 118.576 119.070 0.071 0.000 2.476 69 H HA 0.742 5.298 4.556 0.000 0.000 0.328 69 H C -1.084 174.237 175.328 -0.011 0.000 1.073 69 H CA -0.053 56.013 56.048 0.030 0.000 1.229 69 H CB 1.676 31.448 29.762 0.016 0.000 1.432 69 H HN 0.631 nan 8.280 nan 0.000 0.477 70 A N 4.490 127.276 122.820 -0.056 0.000 2.500 70 A HA 0.428 4.748 4.320 0.000 0.000 0.291 70 A C -1.326 176.180 177.584 -0.131 0.000 1.048 70 A CA -0.928 51.058 52.037 -0.086 0.000 0.791 70 A CB 1.144 20.099 19.000 -0.075 0.000 1.309 70 A HN 0.731 nan 8.150 nan 0.000 0.397 71 Q N 1.471 121.199 119.800 -0.119 0.000 2.413 71 Q HA 0.798 5.138 4.340 0.000 0.000 0.276 71 Q C -0.540 175.399 176.000 -0.101 0.000 1.099 71 Q CA -0.966 54.762 55.803 -0.125 0.000 0.814 71 Q CB 1.868 30.535 28.738 -0.119 0.000 1.379 71 Q HN 1.177 nan 8.270 nan 0.000 0.436 72 I N -0.708 119.804 120.570 -0.097 0.000 2.713 72 I HA 0.362 4.532 4.170 0.000 0.000 0.300 72 I C -0.070 176.025 176.117 -0.038 0.000 1.009 72 I CA -0.238 61.028 61.300 -0.056 0.000 1.305 72 I CB 1.312 39.283 38.000 -0.047 0.000 1.430 72 I HN 0.577 nan 8.210 nan 0.000 0.546 73 V N 1.464 121.378 119.914 0.001 0.000 2.996 73 V HA 0.270 4.390 4.120 0.000 0.000 0.235 73 V C 0.276 176.368 176.094 -0.003 0.000 1.205 73 V CA 0.767 63.063 62.300 -0.005 0.000 1.225 73 V CB -0.640 31.187 31.823 0.006 0.000 0.995 73 V HN 0.958 nan 8.190 nan 0.000 0.484 74 E N -0.624 119.592 120.200 0.026 0.000 2.331 74 E HA 0.578 4.928 4.350 0.000 0.000 0.275 74 E C -1.628 174.995 176.600 0.038 0.000 0.895 74 E CA -0.619 55.786 56.400 0.010 0.000 0.753 74 E CB 2.173 31.878 29.700 0.007 0.000 1.216 74 E HN 0.116 nan 8.360 nan 0.000 0.434 75 C N 2.939 122.235 119.300 -0.007 0.000 2.551 75 C HA 0.576 5.036 4.460 0.000 0.000 0.332 75 C C -1.192 173.807 174.990 0.016 0.000 1.139 75 C CA -0.401 58.627 59.018 0.017 0.000 1.328 75 C CB 0.573 28.293 27.740 -0.033 0.000 1.903 75 C HN 0.853 nan 8.230 nan 0.000 0.459 76 K N 3.231 123.666 120.400 0.058 0.000 2.221 76 K HA 0.838 5.158 4.320 0.000 0.000 0.243 76 K C -0.739 175.992 176.600 0.219 0.000 0.968 76 K CA -0.438 55.916 56.287 0.111 0.000 0.846 76 K CB 1.876 34.388 32.500 0.020 0.000 1.141 76 K HN 0.723 nan 8.250 nan 0.000 0.434 77 A N 2.734 125.687 122.820 0.221 0.000 2.409 77 A HA 0.455 4.775 4.320 0.000 0.000 0.300 77 A C -0.560 177.007 177.584 -0.028 0.000 1.273 77 A CA -0.653 51.456 52.037 0.120 0.000 0.774 77 A CB 0.047 19.104 19.000 0.094 0.000 1.144 77 A HN 0.632 nan 8.150 nan 0.000 0.472 78 I N 1.419 121.942 120.570 -0.078 0.000 2.677 78 I HA 0.374 4.544 4.170 0.000 0.000 0.305 78 I C -0.184 175.838 176.117 -0.159 0.000 0.988 78 I CA -0.646 60.590 61.300 -0.105 0.000 1.260 78 I CB 1.734 39.677 38.000 -0.095 0.000 1.410 78 I HN 0.516 nan 8.210 nan 0.000 0.523 79 L N 4.181 125.305 121.223 -0.165 0.000 2.488 79 L HA 0.322 4.662 4.340 0.000 0.000 0.250 79 L C 0.258 177.030 176.870 -0.163 0.000 1.280 79 L CA -0.201 54.511 54.840 -0.214 0.000 0.929 79 L CB 1.095 42.977 42.059 -0.295 0.000 1.200 79 L HN 0.781 nan 8.230 nan 0.000 0.495 80 T N 2.592 117.068 114.554 -0.131 0.000 2.752 80 T HA 0.404 4.754 4.350 0.000 0.000 0.295 80 T C -2.271 172.369 174.700 -0.100 0.000 0.923 80 T CA -1.291 60.752 62.100 -0.096 0.000 1.112 80 T CB 0.134 68.959 68.868 -0.071 0.000 0.884 80 T HN 0.105 nan 8.240 nan 0.000 0.525 81 P HA 0.363 nan 4.420 nan 0.000 0.279 81 P C -0.277 176.991 177.300 -0.052 0.000 1.252 81 P CA -0.265 62.786 63.100 -0.082 0.000 0.811 81 P CB 1.031 32.690 31.700 -0.069 0.000 1.035 82 T N -2.754 111.775 114.554 -0.042 0.000 2.940 82 T HA 0.209 4.559 4.350 0.000 0.000 0.288 82 T C 1.050 175.738 174.700 -0.019 0.000 1.033 82 T CA -0.310 61.776 62.100 -0.025 0.000 1.033 82 T CB 1.101 69.961 68.868 -0.014 0.000 1.079 82 T HN 0.461 nan 8.240 nan 0.000 0.496 83 D N 1.333 121.725 120.400 -0.014 0.000 2.412 83 D HA -0.274 4.366 4.640 0.000 0.000 0.191 83 D C 1.203 177.497 176.300 -0.010 0.000 1.019 83 D CA 2.584 56.578 54.000 -0.010 0.000 0.866 83 D CB -0.722 40.073 40.800 -0.007 0.000 0.966 83 D HN 0.610 nan 8.370 nan 0.000 0.459 84 L N -2.294 118.925 121.223 -0.007 0.000 2.361 84 L HA 0.379 4.719 4.340 0.000 0.000 0.161 84 L C 2.264 179.128 176.870 -0.010 0.000 0.893 84 L CA 0.735 55.571 54.840 -0.006 0.000 1.513 84 L CB -1.294 40.764 42.059 -0.003 0.000 1.826 84 L HN 0.391 nan 8.230 nan 0.000 0.453 85 A N -1.956 120.859 122.820 -0.008 0.000 3.925 85 A HA -0.252 4.068 4.320 0.000 0.000 0.247 85 A C 1.739 179.316 177.584 -0.012 0.000 0.630 85 A CA 2.732 54.761 52.037 -0.013 0.000 1.174 85 A CB -2.956 16.030 19.000 -0.023 0.000 1.222 85 A HN 1.700 nan 8.150 nan 0.000 0.676 86 V N -2.771 117.137 119.914 -0.011 0.000 3.241 86 V HA 0.105 4.225 4.120 0.000 0.000 0.269 86 V C 1.528 177.618 176.094 -0.006 0.000 1.151 86 V CA 2.542 64.837 62.300 -0.009 0.000 1.158 86 V CB -0.176 31.642 31.823 -0.008 0.000 0.764 86 V HN 0.785 nan 8.190 nan 0.000 0.508 87 S N 0.166 115.862 115.700 -0.006 0.000 2.670 87 S HA 0.249 4.719 4.470 0.000 0.000 0.241 87 S C 0.701 175.299 174.600 -0.003 0.000 1.077 87 S CA -0.070 58.127 58.200 -0.004 0.000 0.899 87 S CB 0.127 63.326 63.200 -0.003 0.000 0.835 87 S HN 0.675 nan 8.310 nan 0.000 0.481 88 N N 2.476 121.174 118.700 -0.003 0.000 2.886 88 N HA 0.353 5.093 4.740 0.000 0.000 0.285 88 N C -3.064 172.444 175.510 -0.003 0.000 1.706 88 N CA -0.943 52.106 53.050 -0.001 0.000 0.904 88 N CB 0.837 39.325 38.487 0.001 0.000 1.224 88 N HN 0.213 nan 8.380 nan 0.000 0.488 89 P HA 0.127 nan 4.420 nan 0.000 0.272 89 P C 0.442 177.738 177.300 -0.007 0.000 1.243 89 P CA -0.046 63.049 63.100 -0.008 0.000 0.803 89 P CB 0.746 32.443 31.700 -0.004 0.000 0.974 90 L N -4.356 116.859 121.223 -0.013 0.000 2.780 90 L HA 0.753 5.093 4.340 0.000 0.000 0.265 90 L C -1.399 175.459 176.870 -0.020 0.000 1.003 90 L CA -0.858 53.973 54.840 -0.015 0.000 1.056 90 L CB 1.244 43.298 42.059 -0.008 0.000 1.605 90 L HN 0.204 nan 8.230 nan 0.000 0.354 91 T N 0.982 115.510 114.554 -0.043 0.000 2.932 91 T HA 0.646 4.996 4.350 0.000 0.000 0.318 91 T C -0.917 173.710 174.700 -0.121 0.000 1.265 91 T CA -0.401 61.676 62.100 -0.039 0.000 1.036 91 T CB 2.226 71.086 68.868 -0.013 0.000 1.209 91 T HN 0.855 nan 8.240 nan 0.000 0.484 92 V N -0.240 119.643 119.914 -0.052 0.000 2.914 92 V HA 0.709 4.829 4.120 0.000 0.000 0.314 92 V C -1.377 174.875 176.094 0.264 0.000 1.084 92 V CA -0.953 61.306 62.300 -0.069 0.000 0.963 92 V CB 1.909 33.550 31.823 -0.304 0.000 1.025 92 V HN 0.846 nan 8.190 nan 0.000 0.432 93 Y N 1.952 122.273 120.300 0.035 0.000 2.617 93 Y HA 0.563 5.113 4.550 0.000 0.000 0.328 93 Y C 0.160 176.052 175.900 -0.012 0.000 0.946 93 Y CA -1.849 56.280 58.100 0.048 0.000 1.241 93 Y CB 0.158 38.651 38.460 0.055 0.000 1.226 93 Y HN 0.538 nan 8.280 nan 0.000 0.582 94 L N 1.381 122.626 121.223 0.036 0.000 2.535 94 L HA 0.241 4.581 4.340 0.000 0.000 0.301 94 L C 0.456 177.287 176.870 -0.064 0.000 1.275 94 L CA 0.902 55.671 54.840 -0.119 0.000 0.843 94 L CB 0.224 42.109 42.059 -0.290 0.000 1.094 94 L HN 0.437 nan 8.230 nan 0.000 0.532 95 A N 2.312 125.036 122.820 -0.160 0.000 2.540 95 A HA 0.338 4.658 4.320 0.000 0.000 0.315 95 A C -1.667 175.894 177.584 -0.040 0.000 1.037 95 A CA -0.781 51.230 52.037 -0.044 0.000 0.940 95 A CB -0.376 18.642 19.000 0.030 0.000 1.262 95 A HN 0.566 nan 8.150 nan 0.000 0.377 96 W N 1.869 123.211 121.300 0.070 0.000 2.351 96 W HA 0.566 5.226 4.660 0.000 0.000 0.311 96 W C 0.238 176.798 176.519 0.068 0.000 1.168 96 W CA -0.247 57.137 57.345 0.065 0.000 1.200 96 W CB 1.925 31.422 29.460 0.060 0.000 1.221 96 W HN 0.972 nan 8.180 nan 0.000 0.519 97 V N 5.636 125.787 119.914 0.395 0.000 3.167 97 V HA 0.447 4.567 4.120 0.000 0.000 0.293 97 V C -2.709 173.493 176.094 0.179 0.000 1.379 97 V CA -2.692 59.744 62.300 0.227 0.000 1.019 97 V CB 2.341 34.265 31.823 0.169 0.000 1.115 97 V HN 0.241 nan 8.190 nan 0.000 0.442 98 P HA 0.264 nan 4.420 nan 0.000 0.267 98 P C 0.567 177.920 177.300 0.088 0.000 1.209 98 P CA 0.632 63.782 63.100 0.083 0.000 0.763 98 P CB 1.116 32.849 31.700 0.055 0.000 0.816 99 A N 3.779 126.652 122.820 0.089 0.000 2.255 99 A HA -0.228 4.092 4.320 0.000 0.000 0.218 99 A C 1.154 178.777 177.584 0.065 0.000 1.175 99 A CA 1.116 53.203 52.037 0.083 0.000 0.682 99 A CB -1.200 17.846 19.000 0.077 0.000 0.784 99 A HN 0.702 nan 8.150 nan 0.000 0.482 100 N N -0.092 118.644 118.700 0.060 0.000 2.918 100 N HA 0.337 5.077 4.740 0.000 0.000 0.247 100 N C -0.697 174.842 175.510 0.047 0.000 1.117 100 N CA 0.383 53.463 53.050 0.050 0.000 1.005 100 N CB 0.033 38.548 38.487 0.047 0.000 1.297 100 N HN 0.241 nan 8.380 nan 0.000 0.513 101 S N 2.012 117.740 115.700 0.048 0.000 2.614 101 S HA 0.223 4.693 4.470 0.000 0.000 0.280 101 S C -2.300 172.327 174.600 0.044 0.000 1.111 101 S CA -0.848 57.379 58.200 0.046 0.000 0.847 101 S CB 1.121 64.354 63.200 0.055 0.000 1.079 101 S HN 0.374 nan 8.310 nan 0.000 0.452 102 P HA 0.189 nan 4.420 nan 0.000 0.234 102 P C 0.520 177.846 177.300 0.042 0.000 1.167 102 P CA 0.360 63.482 63.100 0.037 0.000 0.763 102 P CB -0.414 31.305 31.700 0.032 0.000 0.835 103 A N 0.715 123.565 122.820 0.050 0.000 2.546 103 A HA 0.295 4.615 4.320 0.000 0.000 0.243 103 A C 0.478 178.094 177.584 0.053 0.000 1.063 103 A CA 0.663 52.734 52.037 0.055 0.000 0.757 103 A CB -0.428 18.613 19.000 0.067 0.000 0.991 103 A HN 0.270 nan 8.150 nan 0.000 0.503 104 T N 2.651 117.236 114.554 0.052 0.000 2.921 104 T HA 0.561 4.911 4.350 0.000 0.000 0.297 104 T C -2.004 172.732 174.700 0.059 0.000 1.013 104 T CA -1.541 60.588 62.100 0.049 0.000 0.990 104 T CB 1.632 70.525 68.868 0.040 0.000 1.023 104 T HN 0.262 nan 8.240 nan 0.000 0.447 105 P HA -0.299 nan 4.420 nan 0.000 0.233 105 P C 1.599 178.967 177.300 0.113 0.000 1.141 105 P CA 2.450 65.594 63.100 0.073 0.000 0.951 105 P CB -0.024 31.698 31.700 0.037 0.000 0.778 106 T N -0.806 113.801 114.554 0.088 0.000 2.652 106 T HA -0.234 4.116 4.350 0.000 0.000 0.267 106 T C 1.576 176.358 174.700 0.137 0.000 1.039 106 T CA 1.954 64.119 62.100 0.108 0.000 1.153 106 T CB -0.799 68.109 68.868 0.068 0.000 0.863 106 T HN 0.345 nan 8.240 nan 0.000 0.428 107 Q N 0.389 120.243 119.800 0.091 0.000 2.373 107 Q HA 0.270 4.610 4.340 0.000 0.000 0.206 107 Q C 2.135 178.166 176.000 0.051 0.000 0.942 107 Q CA 0.583 56.425 55.803 0.065 0.000 0.953 107 Q CB -1.000 27.767 28.738 0.048 0.000 1.022 107 Q HN 0.686 nan 8.270 nan 0.000 0.502 108 I N 0.099 120.723 120.570 0.089 0.000 3.149 108 I HA -0.156 4.014 4.170 0.000 0.000 0.286 108 I C 1.572 177.658 176.117 -0.053 0.000 1.312 108 I CA 1.137 62.475 61.300 0.064 0.000 1.397 108 I CB -0.864 37.234 38.000 0.164 0.000 1.075 108 I HN 0.379 nan 8.210 nan 0.000 0.524 109 L N -1.031 120.136 121.223 -0.095 0.000 2.453 109 L HA 0.196 4.536 4.340 0.000 0.000 0.190 109 L C 2.134 178.960 176.870 -0.073 0.000 1.093 109 L CA 0.730 55.467 54.840 -0.171 0.000 0.834 109 L CB -0.559 41.358 42.059 -0.238 0.000 1.090 109 L HN 0.448 nan 8.230 nan 0.000 0.489 110 R N -0.007 120.475 120.500 -0.029 0.000 3.457 110 R HA -0.010 4.330 4.340 0.000 0.000 0.218 110 R C 1.005 177.326 176.300 0.036 0.000 1.833 110 R CA 0.044 56.146 56.100 0.003 0.000 1.554 110 R CB -0.697 29.611 30.300 0.013 0.000 1.143 110 R HN 0.342 nan 8.270 nan 0.000 0.557 111 V N -4.042 115.899 119.914 0.045 0.000 3.903 111 V HA 0.322 4.442 4.120 0.000 0.000 0.195 111 V C 0.855 177.064 176.094 0.193 0.000 1.139 111 V CA 0.086 62.446 62.300 0.100 0.000 1.431 111 V CB -0.584 31.295 31.823 0.093 0.000 1.678 111 V HN 0.159 nan 8.190 nan 0.000 0.469 112 Y N 0.870 121.178 120.300 0.015 0.000 3.140 112 Y HA 0.502 5.052 4.550 0.000 0.000 0.142 112 Y C 2.069 177.981 175.900 0.020 0.000 0.918 112 Y CA 0.631 58.741 58.100 0.017 0.000 1.896 112 Y CB 0.064 38.541 38.460 0.029 0.000 1.328 112 Y HN 0.334 nan 8.280 nan 0.000 0.257 113 G N 0.944 109.765 108.800 0.034 0.000 2.744 113 G HA2 0.133 4.093 3.960 0.000 0.000 0.211 113 G HA3 0.133 4.093 3.960 0.000 0.000 0.211 113 G C 0.796 175.685 174.900 -0.018 0.000 1.143 113 G CA 0.344 45.422 45.100 -0.037 0.000 0.788 113 G HN 0.618 nan 8.290 nan 0.000 0.534 114 G N -0.106 108.688 108.800 -0.010 0.000 2.224 114 G HA2 0.354 4.314 3.960 0.000 0.000 0.239 114 G HA3 0.354 4.314 3.960 0.000 0.000 0.239 114 G C -0.245 174.631 174.900 -0.041 0.000 1.240 114 G CA -0.062 45.027 45.100 -0.019 0.000 0.896 114 G HN 0.449 nan 8.290 nan 0.000 0.496 115 Q N 0.308 120.149 119.800 0.069 0.000 2.413 115 Q HA 0.569 4.909 4.340 0.000 0.000 0.276 115 Q C -0.428 175.699 176.000 0.211 0.000 1.099 115 Q CA -0.748 55.099 55.803 0.073 0.000 0.814 115 Q CB 2.410 31.236 28.738 0.147 0.000 1.379 115 Q HN 0.550 nan 8.270 nan 0.000 0.436 116 S N 0.647 116.326 115.700 -0.035 0.000 2.549 116 S HA 0.782 5.252 4.470 0.000 0.000 0.297 116 S C -1.261 173.330 174.600 -0.014 0.000 1.115 116 S CA -0.277 58.030 58.200 0.179 0.000 1.059 116 S CB 0.449 63.678 63.200 0.049 0.000 1.046 116 S HN 0.443 nan 8.310 nan 0.000 0.506 117 F N 1.533 121.531 119.950 0.079 0.000 3.064 117 F HA 0.662 5.189 4.527 0.000 0.000 0.353 117 F C 1.067 176.867 175.800 -0.000 0.000 1.393 117 F CA -0.048 57.959 58.000 0.012 0.000 1.080 117 F CB 0.279 39.263 39.000 -0.027 0.000 1.619 117 F HN 0.477 nan 8.300 nan 0.000 0.465 118 V N -2.966 117.072 119.914 0.207 0.000 5.699 118 V HA 0.587 4.707 4.120 0.000 0.000 0.097 118 V C -1.265 174.847 176.094 0.030 0.000 0.952 118 V CA -1.061 61.287 62.300 0.080 0.000 1.203 118 V CB -0.206 31.642 31.823 0.043 0.000 1.952 118 V HN 0.608 nan 8.190 nan 0.000 0.563 119 L N 1.372 122.608 121.223 0.021 0.000 1.827 119 L HA 0.394 4.734 4.340 0.000 0.000 0.479 119 L C 0.240 177.099 176.870 -0.018 0.000 1.002 119 L CA 1.827 56.659 54.840 -0.014 0.000 1.221 119 L CB -1.719 40.304 42.059 -0.060 0.000 1.417 119 L HN 2.218 nan 8.230 nan 0.000 0.749 120 G N 1.302 110.093 108.800 -0.015 0.000 2.500 120 G HA2 0.608 4.568 3.960 0.000 0.000 0.209 120 G HA3 0.608 4.568 3.960 0.000 0.000 0.209 120 G C 0.568 175.464 174.900 -0.007 0.000 1.283 120 G CA 0.343 45.435 45.100 -0.013 0.000 0.960 120 G HN 2.859 nan 8.290 nan 0.000 0.528 121 G N -1.748 107.048 108.800 -0.006 0.000 2.797 121 G HA2 0.378 4.338 3.960 0.000 0.000 0.686 121 G HA3 0.378 4.338 3.960 0.000 0.000 0.686 121 G C 1.085 175.982 174.900 -0.005 0.000 1.452 121 G CA 0.899 45.996 45.100 -0.005 0.000 0.986 121 G HN 2.504 nan 8.290 nan 0.000 0.595 122 A N 1.622 124.439 122.820 -0.005 0.000 2.239 122 A HA 0.332 4.652 4.320 0.000 0.000 0.209 122 A C 2.104 179.685 177.584 -0.005 0.000 1.171 122 A CA 1.740 53.774 52.037 -0.005 0.000 0.768 122 A CB -0.224 18.773 19.000 -0.004 0.000 0.790 122 A HN 0.676 nan 8.150 nan 0.000 0.478 123 I N 0.247 120.814 120.570 -0.005 0.000 2.883 123 I HA -0.024 4.146 4.170 0.000 0.000 0.230 123 I C 1.901 178.015 176.117 -0.006 0.000 1.052 123 I CA 1.211 62.507 61.300 -0.006 0.000 1.434 123 I CB -1.686 36.310 38.000 -0.006 0.000 1.269 123 I HN 0.401 nan 8.210 nan 0.000 0.436 124 S N 1.343 117.040 115.700 -0.005 0.000 2.614 124 S HA 0.159 4.629 4.470 0.000 0.000 0.251 124 S C 0.979 175.576 174.600 -0.004 0.000 1.388 124 S CA 0.215 58.413 58.200 -0.005 0.000 0.973 124 S CB 0.549 63.748 63.200 -0.001 0.000 0.926 124 S HN 0.437 nan 8.310 nan 0.000 0.580 125 A N 0.418 123.236 122.820 -0.003 0.000 2.085 125 A HA 0.674 4.994 4.320 0.000 0.000 0.208 125 A C 1.086 178.667 177.584 -0.006 0.000 1.191 125 A CA 0.549 52.583 52.037 -0.004 0.000 0.799 125 A CB -1.184 17.814 19.000 -0.004 0.000 0.877 125 A HN 2.485 nan 8.150 nan 0.000 0.473 126 A N -1.978 120.839 122.820 -0.004 0.000 1.745 126 A HA 0.450 4.770 4.320 0.000 0.000 0.374 126 A C -0.038 177.539 177.584 -0.011 0.000 0.861 126 A CA 1.266 53.298 52.037 -0.009 0.000 0.509 126 A CB -2.027 16.965 19.000 -0.014 0.000 2.176 126 A HN 2.105 nan 8.150 nan 0.000 0.304 127 K N 1.721 122.114 120.400 -0.011 0.000 2.578 127 K HA 0.960 5.280 4.320 0.000 0.000 0.269 127 K C 0.544 177.133 176.600 -0.018 0.000 0.941 127 K CA 0.486 56.765 56.287 -0.014 0.000 0.847 127 K CB -0.029 32.468 32.500 -0.007 0.000 1.397 127 K HN 2.465 nan 8.250 nan 0.000 0.422 128 T N -0.632 113.905 114.554 -0.028 0.000 2.856 128 T HA 0.230 4.580 4.350 0.000 0.000 0.327 128 T C 0.404 175.086 174.700 -0.030 0.000 1.061 128 T CA 0.323 62.399 62.100 -0.041 0.000 1.131 128 T CB -0.526 68.320 68.868 -0.038 0.000 1.083 128 T HN 0.683 nan 8.240 nan 0.000 0.518 129 I N 1.870 122.407 120.570 -0.054 0.000 2.497 129 I HA 0.272 4.442 4.170 0.000 0.000 0.284 129 I C 0.081 176.165 176.117 -0.056 0.000 1.060 129 I CA -0.694 60.586 61.300 -0.034 0.000 1.071 129 I CB 1.825 39.800 38.000 -0.041 0.000 1.216 129 I HN 0.756 nan 8.210 nan 0.000 0.442 130 E N 5.374 125.568 120.200 -0.010 0.000 2.249 130 E HA 0.512 4.862 4.350 0.000 0.000 0.280 130 E C -1.020 175.602 176.600 0.038 0.000 1.016 130 E CA -0.593 55.809 56.400 0.002 0.000 0.830 130 E CB 2.809 32.518 29.700 0.015 0.000 1.081 130 E HN 0.211 nan 8.360 nan 0.000 0.395 131 V N 5.466 125.415 119.914 0.058 0.000 2.439 131 V HA 0.212 4.332 4.120 0.000 0.000 0.277 131 V C -2.265 173.986 176.094 0.261 0.000 1.008 131 V CA -1.652 60.722 62.300 0.123 0.000 0.846 131 V CB 1.469 33.323 31.823 0.053 0.000 1.031 131 V HN 0.596 nan 8.190 nan 0.000 0.441 132 P HA 0.082 nan 4.420 nan 0.000 0.271 132 P C -0.341 177.078 177.300 0.197 0.000 1.220 132 P CA -0.159 63.053 63.100 0.188 0.000 0.768 132 P CB 1.467 33.222 31.700 0.091 0.000 0.848 133 L N 4.560 125.765 121.223 -0.029 0.000 2.369 133 L HA 0.188 4.528 4.340 0.000 0.000 0.279 133 L C 0.041 176.729 176.870 -0.302 0.000 1.108 133 L CA 0.107 54.555 54.840 -0.653 0.000 0.852 133 L CB -0.786 40.358 42.059 -1.524 0.000 1.169 133 L HN 0.505 nan 8.230 nan 0.000 0.452 134 N N 5.396 124.006 118.700 -0.150 0.000 2.415 134 N HA 0.115 4.855 4.740 0.000 0.000 0.250 134 N C 1.596 177.038 175.510 -0.113 0.000 1.127 134 N CA -0.456 52.547 53.050 -0.078 0.000 0.945 134 N CB 0.621 39.111 38.487 0.005 0.000 1.196 134 N HN 0.821 nan 8.380 nan 0.000 0.499 135 L N 1.069 122.212 121.223 -0.134 0.000 2.187 135 L HA -0.053 4.287 4.340 0.000 0.000 0.213 135 L C 1.159 177.979 176.870 -0.083 0.000 1.100 135 L CA 1.123 55.886 54.840 -0.129 0.000 0.765 135 L CB -0.317 41.667 42.059 -0.124 0.000 0.904 135 L HN 0.388 nan 8.230 nan 0.000 0.437 136 D N 0.335 120.702 120.400 -0.056 0.000 2.357 136 D HA -0.172 4.468 4.640 0.000 0.000 0.216 136 D C 2.267 178.547 176.300 -0.033 0.000 0.973 136 D CA 1.362 55.339 54.000 -0.038 0.000 0.912 136 D CB 0.200 40.986 40.800 -0.022 0.000 0.900 136 D HN 0.481 nan 8.370 nan 0.000 0.501 137 S N -0.679 115.001 115.700 -0.034 0.000 2.528 137 S HA 0.078 4.548 4.470 0.000 0.000 0.219 137 S C 0.706 175.291 174.600 -0.025 0.000 0.985 137 S CA 0.195 58.385 58.200 -0.017 0.000 0.914 137 S CB 0.154 63.361 63.200 0.011 0.000 0.776 137 S HN 0.139 nan 8.310 nan 0.000 0.526 138 V N -0.844 119.039 119.914 -0.051 0.000 3.069 138 V HA 0.605 4.725 4.120 0.000 0.000 0.312 138 V C -0.983 175.059 176.094 -0.087 0.000 1.369 138 V CA -1.321 60.945 62.300 -0.056 0.000 1.047 138 V CB 1.137 32.926 31.823 -0.058 0.000 1.098 138 V HN 0.115 nan 8.190 nan 0.000 0.473 139 N N 0.929 119.563 118.700 -0.110 0.000 2.419 139 N HA 0.322 5.062 4.740 0.000 0.000 0.264 139 N C 1.031 176.415 175.510 -0.210 0.000 1.031 139 N CA -0.126 52.812 53.050 -0.188 0.000 0.951 139 N CB 1.679 40.005 38.487 -0.267 0.000 1.101 139 N HN 0.858 nan 8.380 nan 0.000 0.488 140 R N 3.123 123.499 120.500 -0.206 0.000 2.115 140 R HA 0.092 4.432 4.340 0.000 0.000 0.226 140 R C 0.492 176.666 176.300 -0.211 0.000 1.100 140 R CA 0.344 56.335 56.100 -0.181 0.000 0.980 140 R CB -0.085 30.131 30.300 -0.140 0.000 0.875 140 R HN 0.403 nan 8.270 nan 0.000 0.445 141 M N 1.718 121.136 119.600 -0.303 0.000 2.252 141 M HA 0.010 4.490 4.480 0.000 0.000 0.348 141 M C 0.994 177.138 176.300 -0.260 0.000 1.334 141 M CA 0.240 55.351 55.300 -0.315 0.000 1.071 141 M CB 1.110 33.437 32.600 -0.455 0.000 1.763 141 M HN 0.198 nan 8.290 nan 0.000 0.452 142 L N 2.298 123.418 121.223 -0.170 0.000 2.370 142 L HA 0.218 4.558 4.340 0.000 0.000 0.191 142 L C 0.721 177.560 176.870 -0.052 0.000 1.203 142 L CA 0.948 55.723 54.840 -0.108 0.000 0.825 142 L CB -0.539 41.453 42.059 -0.112 0.000 1.048 142 L HN 0.618 nan 8.230 nan 0.000 0.487 143 K N 0.793 121.161 120.400 -0.052 0.000 2.211 143 K HA 0.176 4.496 4.320 0.000 0.000 0.275 143 K C -1.032 175.554 176.600 -0.023 0.000 1.024 143 K CA -0.176 56.106 56.287 -0.009 0.000 0.887 143 K CB 0.955 33.457 32.500 0.004 0.000 1.084 143 K HN 0.149 nan 8.250 nan 0.000 0.463 144 D N 1.301 121.719 120.400 0.031 0.000 2.596 144 D HA 0.146 4.786 4.640 0.000 0.000 0.262 144 D C 0.373 176.707 176.300 0.057 0.000 1.210 144 D CA -0.449 53.562 54.000 0.018 0.000 0.873 144 D CB 2.095 42.977 40.800 0.136 0.000 1.408 144 D HN 0.455 nan 8.370 nan 0.000 0.441 145 S N -0.344 115.402 115.700 0.077 0.000 2.402 145 S HA -0.087 4.383 4.470 0.000 0.000 0.233 145 S C 1.168 175.763 174.600 -0.008 0.000 1.030 145 S CA 1.156 59.389 58.200 0.055 0.000 1.003 145 S CB -0.277 62.972 63.200 0.082 0.000 0.813 145 S HN 0.474 nan 8.310 nan 0.000 0.477 146 V N 0.850 120.724 119.914 -0.066 0.000 2.385 146 V HA 0.494 4.614 4.120 0.000 0.000 0.277 146 V C 0.074 175.980 176.094 -0.313 0.000 1.012 146 V CA -1.063 61.132 62.300 -0.175 0.000 0.832 146 V CB 0.120 31.808 31.823 -0.224 0.000 1.028 146 V HN 0.278 nan 8.190 nan 0.000 0.436 147 T N 2.416 116.885 114.554 -0.143 0.000 2.872 147 T HA 0.081 4.431 4.350 0.000 0.000 0.292 147 T C -0.184 174.414 174.700 -0.170 0.000 1.036 147 T CA 0.899 62.963 62.100 -0.060 0.000 1.136 147 T CB -0.160 68.697 68.868 -0.018 0.000 1.052 147 T HN 0.655 nan 8.240 nan 0.000 0.512 148 Y N 0.607 120.894 120.300 -0.022 0.000 2.732 148 Y HA 0.630 5.180 4.550 0.000 0.000 0.327 148 Y C 1.696 177.590 175.900 -0.010 0.000 1.162 148 Y CA -1.391 56.699 58.100 -0.018 0.000 1.238 148 Y CB 1.338 39.784 38.460 -0.025 0.000 1.443 148 Y HN 0.718 nan 8.280 nan 0.000 0.584 149 T N -1.258 113.410 114.554 0.190 0.000 3.144 149 T HA 0.153 4.503 4.350 0.000 0.000 0.290 149 T C -0.620 174.131 174.700 0.085 0.000 0.966 149 T CA -0.119 62.042 62.100 0.103 0.000 0.907 149 T CB -0.265 68.643 68.868 0.066 0.000 1.152 149 T HN 0.505 nan 8.240 nan 0.000 0.532 150 D N 2.213 122.668 120.400 0.093 0.000 2.889 150 D HA 0.220 4.860 4.640 0.000 0.000 0.243 150 D C 0.175 176.476 176.300 0.002 0.000 1.270 150 D CA 0.044 54.068 54.000 0.040 0.000 0.838 150 D CB 0.398 41.212 40.800 0.023 0.000 1.040 150 D HN 0.274 nan 8.370 nan 0.000 0.480 151 T N 1.497 116.066 114.554 0.025 0.000 2.910 151 T HA 0.302 4.652 4.350 0.000 0.000 0.293 151 T C -2.386 172.332 174.700 0.029 0.000 1.015 151 T CA -1.345 60.760 62.100 0.009 0.000 1.094 151 T CB 1.455 70.342 68.868 0.032 0.000 0.968 151 T HN -0.074 nan 8.240 nan 0.000 0.521 152 P HA 0.435 nan 4.420 nan 0.000 0.276 152 P C -0.783 176.624 177.300 0.179 0.000 1.235 152 P CA -0.161 62.964 63.100 0.042 0.000 0.772 152 P CB 0.320 31.950 31.700 -0.117 0.000 0.871 153 K N 2.918 123.487 120.400 0.282 0.000 2.443 153 K HA 0.526 4.846 4.320 0.000 0.000 0.252 153 K C -1.233 175.610 176.600 0.404 0.000 0.933 153 K CA -0.823 55.641 56.287 0.296 0.000 0.792 153 K CB 1.216 33.823 32.500 0.178 0.000 1.185 153 K HN 0.487 nan 8.250 nan 0.000 0.425 154 L N 3.127 124.542 121.223 0.320 0.000 2.350 154 L HA 0.477 4.817 4.340 0.000 0.000 0.275 154 L C 0.545 177.388 176.870 -0.046 0.000 1.099 154 L CA -0.802 54.005 54.840 -0.054 0.000 0.808 154 L CB 0.744 42.585 42.059 -0.364 0.000 1.149 154 L HN 0.761 nan 8.230 nan 0.000 0.442 155 L N 4.160 125.320 121.223 -0.106 0.000 2.597 155 L HA 0.566 4.906 4.340 0.000 0.000 0.188 155 L C 0.553 177.400 176.870 -0.038 0.000 1.333 155 L CA 0.757 55.580 54.840 -0.028 0.000 1.543 155 L CB -0.731 41.337 42.059 0.015 0.000 1.504 155 L HN 0.893 nan 8.230 nan 0.000 0.813 156 A N -1.905 120.908 122.820 -0.012 0.000 2.399 156 A HA 0.054 4.374 4.320 0.000 0.000 0.673 156 A C -0.545 177.089 177.584 0.083 0.000 0.159 156 A CA 1.167 53.232 52.037 0.047 0.000 0.103 156 A CB -2.154 16.836 19.000 -0.018 0.000 3.899 156 A HN 1.332 nan 8.150 nan 0.000 0.537 157 Y N -0.818 119.557 120.300 0.125 0.000 2.974 157 Y HA 0.982 5.532 4.550 0.000 0.000 0.310 157 Y C 0.610 176.491 175.900 -0.032 0.000 1.551 157 Y CA 0.250 58.373 58.100 0.039 0.000 1.084 157 Y CB 0.509 39.000 38.460 0.052 0.000 1.446 157 Y HN 2.567 nan 8.280 nan 0.000 0.472 158 S N -1.260 114.370 115.700 -0.116 0.000 2.694 158 S HA 0.755 5.225 4.470 0.000 0.000 0.273 158 S C -1.053 173.456 174.600 -0.152 0.000 1.180 158 S CA 0.318 58.411 58.200 -0.179 0.000 0.864 158 S CB 0.791 64.005 63.200 0.024 0.000 1.198 158 S HN 2.187 nan 8.310 nan 0.000 0.499 159 R N 0.249 120.675 120.500 -0.124 0.000 2.740 159 R HA 0.926 5.266 4.340 0.000 0.000 0.282 159 R C 0.186 176.459 176.300 -0.045 0.000 0.969 159 R CA -0.289 55.767 56.100 -0.074 0.000 0.918 159 R CB 0.415 30.675 30.300 -0.067 0.000 1.175 159 R HN 1.695 nan 8.270 nan 0.000 0.464 160 A N 3.630 126.429 122.820 -0.035 0.000 2.483 160 A HA 0.535 4.855 4.320 0.000 0.000 0.238 160 A C -1.609 175.966 177.584 -0.015 0.000 1.070 160 A CA -0.693 51.329 52.037 -0.026 0.000 0.770 160 A CB -0.213 18.773 19.000 -0.024 0.000 1.008 160 A HN 0.773 nan 8.150 nan 0.000 0.497 161 P HA 0.232 nan 4.420 nan 0.000 0.276 161 P C 0.579 177.877 177.300 -0.003 0.000 1.252 161 P CA 0.072 63.172 63.100 -0.001 0.000 0.802 161 P CB 0.890 32.594 31.700 0.007 0.000 1.035 162 T N -2.853 111.700 114.554 -0.001 0.000 2.976 162 T HA 0.055 4.405 4.350 0.000 0.000 0.257 162 T C 0.828 175.527 174.700 -0.001 0.000 1.051 162 T CA 0.551 62.650 62.100 -0.001 0.000 1.141 162 T CB -0.340 68.528 68.868 -0.001 0.000 0.881 162 T HN 0.283 nan 8.240 nan 0.000 0.461 163 N N 2.929 121.629 118.700 0.000 0.000 2.706 163 N HA 0.379 5.119 4.740 0.000 0.000 0.240 163 N C -3.079 172.431 175.510 0.001 0.000 1.039 163 N CA -1.223 51.827 53.050 0.000 0.000 0.888 163 N CB 1.586 40.074 38.487 0.001 0.000 1.128 163 N HN 0.262 nan 8.380 nan 0.000 0.512 164 P HA 0.194 nan 4.420 nan 0.000 0.276 164 P C -0.149 177.152 177.300 0.000 0.000 1.253 164 P CA 0.105 63.204 63.100 -0.001 0.000 0.766 164 P CB 0.502 32.199 31.700 -0.005 0.000 0.845 165 S N 2.256 117.958 115.700 0.003 0.000 2.646 165 S HA 0.534 5.004 4.470 0.000 0.000 0.276 165 S C 1.296 175.897 174.600 0.002 0.000 1.222 165 S CA -0.372 57.830 58.200 0.003 0.000 1.014 165 S CB 0.347 63.550 63.200 0.006 0.000 0.991 165 S HN 0.293 nan 8.310 nan 0.000 0.533 166 K N 0.462 120.862 120.400 0.001 0.000 2.487 166 K HA 0.454 4.774 4.320 0.000 0.000 0.192 166 K C 0.317 176.918 176.600 0.001 0.000 1.027 166 K CA 1.051 57.338 56.287 -0.001 0.000 1.054 166 K CB -0.987 31.513 32.500 -0.001 0.000 0.824 166 K HN 0.810 nan 8.250 nan 0.000 0.510 167 I N -1.854 118.718 120.570 0.004 0.000 2.797 167 I HA 0.515 4.685 4.170 0.000 0.000 0.307 167 I C -2.694 173.431 176.117 0.014 0.000 1.033 167 I CA -3.787 57.517 61.300 0.007 0.000 1.071 167 I CB 1.522 39.526 38.000 0.006 0.000 1.255 167 I HN -0.170 nan 8.210 nan 0.000 0.445 168 P HA 0.092 nan 4.420 nan 0.000 0.270 168 P C 0.102 177.424 177.300 0.037 0.000 1.227 168 P CA 0.139 63.261 63.100 0.038 0.000 0.788 168 P CB 0.547 32.272 31.700 0.040 0.000 0.926 169 T N -3.214 111.375 114.554 0.059 0.000 2.958 169 T HA 0.567 4.917 4.350 0.000 0.000 0.256 169 T C 0.378 175.078 174.700 0.001 0.000 0.983 169 T CA 0.193 62.311 62.100 0.031 0.000 0.924 169 T CB 0.161 69.054 68.868 0.042 0.000 1.136 169 T HN 0.739 nan 8.240 nan 0.000 0.506 170 A N 0.799 123.637 122.820 0.030 0.000 2.583 170 A HA 0.694 5.014 4.320 0.000 0.000 0.298 170 A C -0.595 177.006 177.584 0.028 0.000 1.055 170 A CA -0.467 51.538 52.037 -0.054 0.000 0.714 170 A CB 1.076 19.925 19.000 -0.252 0.000 1.277 170 A HN 0.406 nan 8.150 nan 0.000 0.406 171 S N 0.935 116.616 115.700 -0.033 0.000 2.608 171 S HA 0.709 5.179 4.470 0.000 0.000 0.291 171 S C -0.018 174.547 174.600 -0.057 0.000 1.146 171 S CA -0.538 57.660 58.200 -0.004 0.000 1.043 171 S CB 0.571 63.752 63.200 -0.032 0.000 1.037 171 S HN 0.713 nan 8.310 nan 0.000 0.520 172 I N 2.395 122.949 120.570 -0.027 0.000 3.707 172 I HA 0.223 4.393 4.170 0.000 0.000 0.330 172 I C 1.261 177.284 176.117 -0.157 0.000 1.572 172 I CA -0.100 61.148 61.300 -0.086 0.000 1.104 172 I CB -0.488 37.513 38.000 0.002 0.000 1.240 172 I HN 0.900 nan 8.210 nan 0.000 0.475 173 Q N 2.767 122.474 119.800 -0.156 0.000 2.549 173 Q HA 0.136 4.476 4.340 0.000 0.000 0.347 173 Q C -0.132 175.720 176.000 -0.247 0.000 1.081 173 Q CA 0.924 56.596 55.803 -0.218 0.000 1.093 173 Q CB -0.432 28.222 28.738 -0.140 0.000 1.067 173 Q HN 0.644 nan 8.270 nan 0.000 0.398 174 I N -0.295 120.043 120.570 -0.387 0.000 2.466 174 I HA 0.799 4.969 4.170 0.000 0.000 0.289 174 I C -0.016 175.958 176.117 -0.238 0.000 1.026 174 I CA -0.450 60.707 61.300 -0.238 0.000 1.078 174 I CB 2.497 40.439 38.000 -0.097 0.000 1.249 174 I HN 0.612 nan 8.210 nan 0.000 0.429 175 S N 4.220 119.777 115.700 -0.238 0.000 2.798 175 S HA 1.079 5.549 4.470 0.000 0.000 0.312 175 S C -0.029 174.207 174.600 -0.606 0.000 1.122 175 S CA -0.197 57.685 58.200 -0.530 0.000 0.949 175 S CB 1.766 64.750 63.200 -0.361 0.000 1.235 175 S HN 1.511 nan 8.310 nan 0.000 0.552 176 G N -0.224 108.042 108.800 -0.888 0.000 2.344 176 G HA2 0.474 4.434 3.960 0.000 0.000 0.282 176 G HA3 0.474 4.434 3.960 0.000 0.000 0.282 176 G C -2.110 172.832 174.900 0.070 0.000 1.281 176 G CA -1.059 43.869 45.100 -0.288 0.000 0.877 176 G HN 0.794 nan 8.290 nan 0.000 0.494 177 R N -0.407 120.320 120.500 0.378 0.000 2.564 177 R HA 0.655 4.995 4.340 0.000 0.000 0.284 177 R C -0.801 175.630 176.300 0.219 0.000 1.031 177 R CA -0.761 55.535 56.100 0.326 0.000 0.904 177 R CB 2.656 33.037 30.300 0.135 0.000 1.199 177 R HN 0.597 nan 8.270 nan 0.000 0.443 178 I N 1.472 122.105 120.570 0.105 0.000 2.910 178 I HA 0.502 4.672 4.170 0.000 0.000 0.310 178 I C -1.005 175.075 176.117 -0.062 0.000 1.043 178 I CA -1.191 60.082 61.300 -0.044 0.000 1.053 178 I CB 2.151 40.033 38.000 -0.196 0.000 1.242 178 I HN 0.687 nan 8.210 nan 0.000 0.452 179 R N 5.954 126.398 120.500 -0.093 0.000 2.363 179 R HA 0.597 4.937 4.340 0.000 0.000 0.297 179 R C -1.262 174.938 176.300 -0.166 0.000 1.208 179 R CA -0.457 55.579 56.100 -0.107 0.000 1.121 179 R CB 0.597 30.858 30.300 -0.065 0.000 1.124 179 R HN 0.609 nan 8.270 nan 0.000 0.561 180 L N 1.849 122.895 121.223 -0.295 0.000 2.371 180 L HA 0.711 5.051 4.340 0.000 0.000 0.272 180 L C 0.376 176.969 176.870 -0.461 0.000 1.124 180 L CA -0.080 54.456 54.840 -0.506 0.000 0.816 180 L CB 0.819 42.227 42.059 -1.085 0.000 1.129 180 L HN 0.932 nan 8.230 nan 0.000 0.448 181 S N -0.159 115.386 115.700 -0.259 0.000 2.727 181 S HA 0.852 5.322 4.470 0.000 0.000 0.278 181 S C 0.192 174.830 174.600 0.063 0.000 1.186 181 S CA 0.427 58.574 58.200 -0.088 0.000 0.836 181 S CB 0.791 63.972 63.200 -0.032 0.000 1.186 181 S HN 2.643 nan 8.310 nan 0.000 0.499 182 K N 0.532 120.960 120.400 0.045 0.000 5.230 182 K HA -0.029 4.291 4.320 0.000 0.000 0.331 182 K C -1.633 175.052 176.600 0.142 0.000 0.863 182 K CA 1.060 57.378 56.287 0.052 0.000 1.030 182 K CB -2.942 29.543 32.500 -0.025 0.000 1.845 182 K HN 0.830 nan 8.250 nan 0.000 0.404 183 P HA -0.059 nan 4.420 nan 0.000 0.274 183 P C 0.615 177.961 177.300 0.077 0.000 1.209 183 P CA 0.597 63.788 63.100 0.151 0.000 0.790 183 P CB 0.407 32.154 31.700 0.079 0.000 0.834 184 M N 1.041 120.634 119.600 -0.012 0.000 2.276 184 M HA 0.374 4.854 4.480 0.000 0.000 0.202 184 M C 0.878 177.154 176.300 -0.040 0.000 1.530 184 M CA 0.799 56.078 55.300 -0.035 0.000 1.810 184 M CB -0.870 31.669 32.600 -0.102 0.000 1.057 184 M HN 0.354 nan 8.290 nan 0.000 0.864 185 L N -1.457 119.728 121.223 -0.064 0.000 1.238 185 L HA 0.288 4.628 4.340 0.000 0.000 0.075 185 L C -0.006 176.830 176.870 -0.056 0.000 1.460 185 L CA 1.085 55.897 54.840 -0.048 0.000 1.156 185 L CB -0.676 41.366 42.059 -0.028 0.000 2.371 185 L HN 0.770 nan 8.230 nan 0.000 0.453 186 I N -1.421 119.115 120.570 -0.056 0.000 5.552 186 I HA -0.338 3.832 4.170 0.000 0.000 0.127 186 I C 1.013 177.104 176.117 -0.043 0.000 1.249 186 I CA 1.020 62.287 61.300 -0.055 0.000 2.594 186 I CB -1.280 36.673 38.000 -0.078 0.000 2.200 186 I HN 0.473 nan 8.210 nan 0.000 0.311 187 A N 1.827 124.623 122.820 -0.040 0.000 2.961 187 A HA 0.110 4.430 4.320 0.000 0.000 0.170 187 A C 0.807 178.372 177.584 -0.032 0.000 1.374 187 A CA 1.402 53.420 52.037 -0.031 0.000 0.794 187 A CB -1.144 17.840 19.000 -0.028 0.000 1.008 187 A HN 1.083 nan 8.150 nan 0.000 0.519 188 N N 0.000 118.682 118.700 -0.031 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 188 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667