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 1n7m_1_L DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE SDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KVEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.970 176.000 -0.051 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 2 V N 2.114 121.916 119.914 -0.186 0.000 2.572 2 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 2 V C -0.247 175.756 176.094 -0.150 0.000 1.039 2 V CA 0.350 62.475 62.300 -0.291 0.000 1.055 2 V CB 0.590 31.774 31.823 -1.066 0.000 0.969 2 V HN 0.605 nan 8.190 nan 0.000 0.482 3 Q N 4.251 124.043 119.800 -0.014 0.000 2.345 3 Q HA 0.602 4.942 4.340 -0.000 0.000 0.275 3 Q C -1.885 174.153 176.000 0.064 0.000 1.063 3 Q CA -0.926 54.901 55.803 0.039 0.000 0.819 3 Q CB 2.736 31.492 28.738 0.030 0.000 1.356 3 Q HN 0.494 nan 8.270 nan 0.000 0.418 4 L N 2.454 123.723 121.223 0.077 0.000 2.342 4 L HA 0.398 4.738 4.340 -0.000 0.000 0.276 4 L C -1.114 175.782 176.870 0.044 0.000 0.997 4 L CA -0.299 54.574 54.840 0.055 0.000 0.838 4 L CB 1.365 43.458 42.059 0.057 0.000 1.224 4 L HN 0.445 nan 8.230 nan 0.000 0.416 5 L N 3.767 124.997 121.223 0.012 0.000 2.257 5 L HA 0.502 4.842 4.340 -0.000 0.000 0.290 5 L C -0.075 176.810 176.870 0.025 0.000 1.044 5 L CA 0.357 55.209 54.840 0.021 0.000 0.810 5 L CB 0.634 42.694 42.059 0.002 0.000 1.193 5 L HN 0.577 nan 8.230 nan 0.000 0.425 6 E N 2.364 122.598 120.200 0.057 0.000 2.235 6 E HA 0.334 4.684 4.350 -0.000 0.000 0.265 6 E C 0.623 177.273 176.600 0.083 0.000 0.940 6 E CA -0.503 55.946 56.400 0.082 0.000 0.819 6 E CB 1.644 31.409 29.700 0.108 0.000 1.206 6 E HN 0.696 nan 8.360 nan 0.000 0.409 7 S N 0.712 116.472 115.700 0.101 0.000 2.380 7 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 7 S C 1.372 176.014 174.600 0.070 0.000 1.050 7 S CA 1.572 59.824 58.200 0.086 0.000 1.100 7 S CB -0.332 62.928 63.200 0.100 0.000 0.984 7 S HN 0.911 nan 8.310 nan 0.000 0.434 8 G N 0.712 109.556 108.800 0.074 0.000 2.953 8 G HA2 0.163 4.122 3.960 -0.000 0.000 0.201 8 G HA3 0.163 4.122 3.960 -0.000 0.000 0.201 8 G C -0.104 174.828 174.900 0.053 0.000 1.501 8 G CA -0.118 45.016 45.100 0.057 0.000 1.094 8 G HN 1.484 nan 8.290 nan 0.000 0.555 9 A N -0.081 122.772 122.820 0.055 0.000 2.513 9 A HA 0.711 5.031 4.320 -0.000 0.000 0.296 9 A C -1.330 176.290 177.584 0.061 0.000 1.052 9 A CA -0.218 51.853 52.037 0.056 0.000 0.714 9 A CB 1.716 20.739 19.000 0.039 0.000 1.279 9 A HN 0.358 nan 8.150 nan 0.000 0.397 10 E N 1.185 121.430 120.200 0.075 0.000 2.272 10 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 10 E C -1.684 174.969 176.600 0.088 0.000 0.877 10 E CA -0.720 55.723 56.400 0.071 0.000 0.755 10 E CB 2.516 32.254 29.700 0.063 0.000 1.192 10 E HN 0.571 nan 8.360 nan 0.000 0.422 11 L N 3.104 124.380 121.223 0.089 0.000 2.287 11 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 11 L C -1.263 175.670 176.870 0.105 0.000 1.022 11 L CA -0.645 54.270 54.840 0.124 0.000 0.814 11 L CB 1.384 43.529 42.059 0.144 0.000 1.217 11 L HN 0.240 nan 8.230 nan 0.000 0.420 12 V N 4.813 124.791 119.914 0.106 0.000 2.656 12 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 12 V C -0.108 176.023 176.094 0.062 0.000 1.051 12 V CA -1.012 61.330 62.300 0.070 0.000 0.893 12 V CB 1.890 33.744 31.823 0.051 0.000 0.999 12 V HN 0.664 nan 8.190 nan 0.000 0.426 13 K N 3.675 124.098 120.400 0.038 0.000 2.144 13 K HA 0.417 4.737 4.320 -0.000 0.000 0.270 13 K C -2.608 173.996 176.600 0.006 0.000 1.005 13 K CA -1.631 54.666 56.287 0.015 0.000 0.932 13 K CB 0.898 33.401 32.500 0.005 0.000 1.021 13 K HN 0.373 nan 8.250 nan 0.000 0.462 14 P HA -0.100 nan 4.420 nan 0.000 0.262 14 P C 0.549 177.844 177.300 -0.008 0.000 1.182 14 P CA 1.088 64.183 63.100 -0.007 0.000 0.761 14 P CB 0.475 32.163 31.700 -0.020 0.000 0.795 15 G N 1.785 110.581 108.800 -0.006 0.000 2.258 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 15 G C 0.518 175.412 174.900 -0.011 0.000 1.006 15 G CA 0.066 45.160 45.100 -0.010 0.000 0.620 15 G HN 0.839 nan 8.290 nan 0.000 0.511 16 A N -0.151 122.665 122.820 -0.007 0.000 2.249 16 A HA 0.858 5.178 4.320 -0.000 0.000 0.281 16 A C 0.633 178.208 177.584 -0.015 0.000 1.127 16 A CA 1.013 53.044 52.037 -0.009 0.000 0.833 16 A CB 0.762 19.761 19.000 -0.002 0.000 1.140 16 A HN 1.136 nan 8.150 nan 0.000 0.502 17 S N -2.102 113.585 115.700 -0.022 0.000 2.634 17 S HA 0.698 5.168 4.470 -0.000 0.000 0.296 17 S C -1.109 173.468 174.600 -0.039 0.000 1.104 17 S CA -0.478 57.700 58.200 -0.037 0.000 0.920 17 S CB 1.739 64.911 63.200 -0.047 0.000 1.111 17 S HN 1.305 nan 8.310 nan 0.000 0.493 18 V N 1.419 121.297 119.914 -0.060 0.000 2.932 18 V HA 0.619 4.739 4.120 -0.000 0.000 0.307 18 V C -1.642 174.399 176.094 -0.089 0.000 1.147 18 V CA -0.696 61.569 62.300 -0.058 0.000 0.951 18 V CB 2.089 33.885 31.823 -0.044 0.000 1.031 18 V HN 0.832 nan 8.190 nan 0.000 0.426 19 K N 6.064 126.426 120.400 -0.064 0.000 2.367 19 K HA 0.633 4.953 4.320 -0.000 0.000 0.263 19 K C -1.159 175.447 176.600 0.011 0.000 1.000 19 K CA -0.585 55.665 56.287 -0.061 0.000 0.891 19 K CB 1.123 33.579 32.500 -0.074 0.000 1.117 19 K HN 0.708 nan 8.250 nan 0.000 0.443 20 L N 2.023 123.232 121.223 -0.023 0.000 2.375 20 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 20 L C 0.360 177.379 176.870 0.248 0.000 1.107 20 L CA -0.565 54.324 54.840 0.082 0.000 0.806 20 L CB 1.642 43.721 42.059 0.034 0.000 1.146 20 L HN 0.562 nan 8.230 nan 0.000 0.447 21 S N 0.815 116.683 115.700 0.279 0.000 2.568 21 S HA 0.560 5.030 4.470 -0.000 0.000 0.302 21 S C -1.038 173.667 174.600 0.175 0.000 1.082 21 S CA -0.526 57.787 58.200 0.189 0.000 1.009 21 S CB 1.589 64.887 63.200 0.163 0.000 1.069 21 S HN 0.732 nan 8.310 nan 0.000 0.500 22 c N 5.479 124.085 118.600 0.010 0.000 3.078 22 c HA 0.525 5.095 4.570 -0.000 0.000 0.320 22 c C -0.708 173.296 174.090 -0.142 0.000 1.039 22 c CA -0.752 55.554 56.329 -0.038 0.000 1.386 22 c CB -0.625 41.810 42.510 -0.124 0.000 1.836 22 c HN 0.984 nan 8.230 nan 0.000 0.514 23 K N 4.171 124.487 120.400 -0.141 0.000 2.276 23 K HA 0.691 5.011 4.320 -0.000 0.000 0.285 23 K C 0.128 176.624 176.600 -0.174 0.000 1.062 23 K CA 0.009 56.169 56.287 -0.212 0.000 0.918 23 K CB 1.083 33.489 32.500 -0.158 0.000 1.055 23 K HN 0.826 nan 8.250 nan 0.000 0.477 24 A N 2.947 125.599 122.820 -0.280 0.000 2.303 24 A HA 0.579 4.899 4.320 -0.000 0.000 0.317 24 A C -0.763 176.660 177.584 -0.268 0.000 1.149 24 A CA -0.449 51.478 52.037 -0.184 0.000 0.822 24 A CB 0.829 19.773 19.000 -0.094 0.000 1.131 24 A HN 0.845 nan 8.150 nan 0.000 0.493 25 S N -0.223 115.368 115.700 -0.182 0.000 2.588 25 S HA 0.701 5.171 4.470 -0.000 0.000 0.269 25 S C 0.350 174.907 174.600 -0.072 0.000 1.157 25 S CA 0.158 58.258 58.200 -0.166 0.000 0.824 25 S CB 1.030 64.172 63.200 -0.098 0.000 1.126 25 S HN 2.613 nan 8.310 nan 0.000 0.464 26 G N 0.000 108.767 108.800 -0.056 0.000 2.176 26 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.253 26 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.253 26 G C -0.246 174.723 174.900 0.116 0.000 0.979 26 G CA 1.047 46.158 45.100 0.019 0.000 0.641 26 G HN 2.213 nan 8.290 nan 0.000 0.530 27 Y N -2.636 117.648 120.300 -0.026 0.000 2.713 27 Y HA 0.658 5.207 4.550 -0.000 0.000 0.335 27 Y C -0.151 175.809 175.900 0.099 0.000 1.222 27 Y CA -0.786 57.332 58.100 0.030 0.000 1.061 27 Y CB 0.275 38.734 38.460 -0.000 0.000 1.314 27 Y HN 0.162 nan 8.280 nan 0.000 0.453 28 T N 3.802 118.483 114.554 0.213 0.000 2.775 28 T HA 0.097 4.447 4.350 -0.000 0.000 0.287 28 T C 0.728 175.517 174.700 0.148 0.000 0.909 28 T CA 0.016 62.182 62.100 0.110 0.000 1.081 28 T CB -0.412 68.537 68.868 0.136 0.000 0.891 28 T HN 0.689 nan 8.240 nan 0.000 0.544 29 F N 3.557 123.343 119.950 -0.274 0.000 2.063 29 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 29 F C 2.627 178.497 175.800 0.115 0.000 1.105 29 F CA 1.962 59.858 58.000 -0.172 0.000 1.215 29 F CB -0.201 38.695 39.000 -0.174 0.000 0.972 29 F HN 0.608 nan 8.300 nan 0.000 0.483 30 T N -3.158 111.391 114.554 -0.008 0.000 3.113 30 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 30 T C 1.614 176.287 174.700 -0.045 0.000 1.143 30 T CA 1.020 63.057 62.100 -0.105 0.000 1.090 30 T CB -0.365 68.493 68.868 -0.017 0.000 0.922 30 T HN 0.236 nan 8.240 nan 0.000 0.521 31 S N -0.003 115.703 115.700 0.009 0.000 2.528 31 S HA 0.258 4.728 4.470 -0.000 0.000 0.219 31 S C -0.481 173.902 174.600 -0.362 0.000 0.985 31 S CA -0.209 57.889 58.200 -0.171 0.000 0.914 31 S CB -0.188 62.866 63.200 -0.243 0.000 0.776 31 S HN 0.661 nan 8.310 nan 0.000 0.526 32 Y N -0.654 119.677 120.300 0.051 0.000 2.477 32 Y HA 0.424 4.974 4.550 -0.000 0.000 0.347 32 Y C -0.414 175.537 175.900 0.085 0.000 0.981 32 Y CA -1.743 56.361 58.100 0.008 0.000 1.033 32 Y CB 0.624 39.058 38.460 -0.044 0.000 1.245 32 Y HN 0.070 nan 8.280 nan 0.000 0.455 33 W N 2.913 124.206 121.300 -0.011 0.000 2.079 33 W HA 0.359 5.019 4.660 -0.000 0.000 0.354 33 W C -0.078 176.318 176.519 -0.205 0.000 1.302 33 W CA -1.118 56.139 57.345 -0.147 0.000 1.281 33 W CB 0.329 29.665 29.460 -0.207 0.000 1.165 33 W HN 0.335 nan 8.180 nan 0.000 0.603 34 M N 2.320 121.900 119.600 -0.033 0.000 2.253 34 M HA 0.299 4.779 4.480 -0.000 0.000 0.314 34 M C -0.885 175.308 176.300 -0.179 0.000 1.019 34 M CA -0.190 55.042 55.300 -0.114 0.000 0.932 34 M CB 0.976 33.561 32.600 -0.025 0.000 1.606 34 M HN 0.289 nan 8.290 nan 0.000 0.430 35 H N 2.434 121.467 119.070 -0.062 0.000 2.502 35 H HA 0.457 5.012 4.556 -0.000 0.000 0.338 35 H C -1.470 173.713 175.328 -0.240 0.000 1.155 35 H CA -0.019 56.033 56.048 0.007 0.000 1.237 35 H CB 1.037 30.870 29.762 0.117 0.000 1.534 35 H HN 0.735 nan 8.280 nan 0.000 0.523 36 W N 0.773 122.068 121.300 -0.007 0.000 2.785 36 W HA 0.493 5.153 4.660 -0.000 0.000 0.333 36 W C -0.858 175.623 176.519 -0.064 0.000 1.062 36 W CA -0.444 56.879 57.345 -0.037 0.000 1.233 36 W CB 1.595 30.997 29.460 -0.096 0.000 1.413 36 W HN 0.147 nan 8.180 nan 0.000 0.489 37 V N 2.693 122.788 119.914 0.301 0.000 2.876 37 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 37 V C -0.570 175.690 176.094 0.277 0.000 1.085 37 V CA -1.552 60.910 62.300 0.270 0.000 0.945 37 V CB 1.981 34.034 31.823 0.383 0.000 1.017 37 V HN 0.424 nan 8.190 nan 0.000 0.428 38 K N 2.803 123.268 120.400 0.108 0.000 2.207 38 K HA 0.703 5.023 4.320 -0.000 0.000 0.255 38 K C -1.074 175.523 176.600 -0.004 0.000 0.941 38 K CA -0.589 55.628 56.287 -0.117 0.000 0.825 38 K CB 2.008 34.420 32.500 -0.147 0.000 1.119 38 K HN 0.786 nan 8.250 nan 0.000 0.430 39 Q N 3.511 123.249 119.800 -0.103 0.000 2.271 39 Q HA 0.349 4.689 4.340 -0.000 0.000 0.268 39 Q C -1.585 174.398 176.000 -0.028 0.000 1.021 39 Q CA -0.740 55.078 55.803 0.026 0.000 0.802 39 Q CB 1.712 30.549 28.738 0.165 0.000 1.282 39 Q HN 0.592 nan 8.270 nan 0.000 0.431 40 R N 3.548 124.061 120.500 0.021 0.000 2.750 40 R HA 0.362 4.702 4.340 -0.000 0.000 0.281 40 R C -2.005 174.322 176.300 0.045 0.000 0.972 40 R CA -1.954 54.162 56.100 0.026 0.000 0.912 40 R CB 1.513 31.838 30.300 0.041 0.000 1.187 40 R HN 0.443 nan 8.270 nan 0.000 0.464 41 P HA -0.159 nan 4.420 nan 0.000 0.216 41 P C 0.902 178.229 177.300 0.045 0.000 1.150 41 P CA 1.293 64.421 63.100 0.046 0.000 0.837 41 P CB 0.334 32.063 31.700 0.048 0.000 0.786 42 G N -0.524 108.304 108.800 0.047 0.000 2.508 42 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.212 42 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.212 42 G C 1.587 176.517 174.900 0.050 0.000 1.206 42 G CA 0.215 45.342 45.100 0.045 0.000 0.822 42 G HN 0.067 nan 8.290 nan 0.000 0.550 43 R N 0.218 120.753 120.500 0.059 0.000 2.127 43 R HA 0.239 4.579 4.340 -0.000 0.000 0.238 43 R C 1.632 177.980 176.300 0.080 0.000 1.134 43 R CA 0.884 57.026 56.100 0.071 0.000 0.975 43 R CB -0.659 29.694 30.300 0.088 0.000 0.865 43 R HN 0.664 nan 8.270 nan 0.000 0.447 44 G N -0.833 108.012 108.800 0.075 0.000 2.568 44 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.222 44 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.222 44 G C -0.906 174.057 174.900 0.104 0.000 1.321 44 G CA -0.522 44.625 45.100 0.079 0.000 0.893 44 G HN 0.126 nan 8.290 nan 0.000 0.569 45 L N 1.056 122.349 121.223 0.116 0.000 2.326 45 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 45 L C 0.473 177.459 176.870 0.194 0.000 1.092 45 L CA -0.248 54.687 54.840 0.158 0.000 0.810 45 L CB 1.254 43.406 42.059 0.156 0.000 1.153 45 L HN 0.610 nan 8.230 nan 0.000 0.439 46 E N 1.927 122.264 120.200 0.228 0.000 2.272 46 E HA 0.151 4.501 4.350 -0.000 0.000 0.269 46 E C -1.696 175.074 176.600 0.285 0.000 0.877 46 E CA -0.771 55.806 56.400 0.294 0.000 0.755 46 E CB 2.219 32.157 29.700 0.395 0.000 1.192 46 E HN 0.427 nan 8.360 nan 0.000 0.422 47 W N 5.102 126.489 121.300 0.145 0.000 2.345 47 W HA 0.276 4.936 4.660 -0.000 0.000 0.308 47 W C -0.076 176.492 176.519 0.081 0.000 1.273 47 W CA -0.140 57.263 57.345 0.097 0.000 1.243 47 W CB 0.342 29.851 29.460 0.082 0.000 1.260 47 W HN 0.655 nan 8.180 nan 0.000 0.509 48 I N 4.872 125.088 120.570 -0.590 0.000 2.429 48 I HA 0.276 4.446 4.170 -0.000 0.000 0.247 48 I C 1.493 177.073 176.117 -0.894 0.000 1.099 48 I CA 1.075 61.935 61.300 -0.732 0.000 1.422 48 I CB -0.519 37.092 38.000 -0.649 0.000 1.112 48 I HN 0.576 nan 8.210 nan 0.000 0.430 49 G N 0.508 108.462 108.800 -1.409 0.000 2.315 49 G HA2 0.504 4.464 3.960 -0.000 0.000 0.294 49 G HA3 0.504 4.464 3.960 -0.000 0.000 0.294 49 G C -1.662 172.861 174.900 -0.629 0.000 1.300 49 G CA -0.934 43.335 45.100 -1.385 0.000 0.843 49 G HN 0.231 nan 8.290 nan 0.000 0.527 50 R N -1.301 119.029 120.500 -0.284 0.000 2.774 50 R HA 0.873 5.213 4.340 -0.000 0.000 0.272 50 R C -1.211 174.903 176.300 -0.310 0.000 1.000 50 R CA -0.959 55.095 56.100 -0.076 0.000 0.906 50 R CB 2.179 32.575 30.300 0.159 0.000 1.227 50 R HN 0.852 nan 8.270 nan 0.000 0.468 51 I N 0.652 121.054 120.570 -0.281 0.000 2.686 51 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 51 I C -1.382 174.492 176.117 -0.405 0.000 1.114 51 I CA -0.855 60.249 61.300 -0.326 0.000 1.038 51 I CB 2.430 40.353 38.000 -0.128 0.000 1.238 51 I HN 0.763 nan 8.210 nan 0.000 0.420 52 D N 8.465 128.575 120.400 -0.483 0.000 2.396 52 D HA 0.339 4.979 4.640 -0.000 0.000 0.225 52 D C -2.014 174.190 176.300 -0.159 0.000 1.121 52 D CA -2.295 51.507 54.000 -0.330 0.000 0.853 52 D CB 1.982 42.596 40.800 -0.310 0.000 1.043 52 D HN 0.232 nan 8.370 nan 0.000 0.500 53 P HA -0.114 nan 4.420 nan 0.000 0.219 53 P C 0.996 178.217 177.300 -0.133 0.000 1.146 53 P CA 0.819 63.751 63.100 -0.280 0.000 0.808 53 P CB 0.364 31.559 31.700 -0.842 0.000 0.779 54 N N -0.826 117.827 118.700 -0.078 0.000 2.171 54 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 54 N C 1.560 177.069 175.510 -0.001 0.000 1.021 54 N CA 1.846 54.883 53.050 -0.020 0.000 0.854 54 N CB -0.294 38.196 38.487 0.004 0.000 0.994 54 N HN 0.045 nan 8.380 nan 0.000 0.426 55 S N -2.596 113.101 115.700 -0.005 0.000 2.497 55 S HA 0.337 4.807 4.470 -0.000 0.000 0.221 55 S C 1.533 176.123 174.600 -0.017 0.000 1.037 55 S CA 0.496 58.695 58.200 -0.003 0.000 0.920 55 S CB 0.330 63.535 63.200 0.007 0.000 0.800 55 S HN 0.494 nan 8.310 nan 0.000 0.505 56 G N 0.967 109.741 108.800 -0.043 0.000 2.175 56 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.244 56 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.244 56 G C 0.470 175.327 174.900 -0.072 0.000 0.982 56 G CA -0.143 44.933 45.100 -0.040 0.000 0.641 56 G HN 1.120 nan 8.290 nan 0.000 0.527 57 G N 0.407 109.145 108.800 -0.104 0.000 2.432 57 G HA2 0.596 4.556 3.960 -0.000 0.000 0.239 57 G HA3 0.596 4.556 3.960 -0.000 0.000 0.239 57 G C 0.404 175.166 174.900 -0.229 0.000 1.291 57 G CA 1.351 46.372 45.100 -0.132 0.000 0.863 57 G HN 1.490 nan 8.290 nan 0.000 0.560 58 T N -1.513 112.932 114.554 -0.181 0.000 2.901 58 T HA 0.741 5.091 4.350 -0.000 0.000 0.293 58 T C -0.774 173.793 174.700 -0.223 0.000 1.084 58 T CA -1.115 60.819 62.100 -0.277 0.000 1.008 58 T CB 2.551 71.272 68.868 -0.245 0.000 1.170 58 T HN 0.558 nan 8.240 nan 0.000 0.509 59 K N 0.755 120.954 120.400 -0.335 0.000 2.553 59 K HA 0.584 4.903 4.320 -0.000 0.000 0.250 59 K C -2.280 174.180 176.600 -0.235 0.000 0.953 59 K CA -0.622 55.612 56.287 -0.087 0.000 0.800 59 K CB 1.107 33.650 32.500 0.072 0.000 1.243 59 K HN 0.720 nan 8.250 nan 0.000 0.435 60 Y N 1.279 121.604 120.300 0.042 0.000 2.549 60 Y HA 0.441 4.991 4.550 -0.000 0.000 0.339 60 Y C 0.471 176.433 175.900 0.103 0.000 1.053 60 Y CA -0.935 57.139 58.100 -0.042 0.000 1.105 60 Y CB 1.518 39.968 38.460 -0.017 0.000 1.258 60 Y HN 0.563 nan 8.280 nan 0.000 0.478 61 N N 1.957 120.800 118.700 0.237 0.000 2.470 61 N HA -0.017 4.723 4.740 -0.000 0.000 0.268 61 N C 0.851 176.553 175.510 0.320 0.000 1.136 61 N CA 0.289 53.579 53.050 0.400 0.000 0.961 61 N CB 0.894 39.678 38.487 0.495 0.000 1.067 61 N HN 0.730 nan 8.380 nan 0.000 0.468 62 E N 3.294 123.636 120.200 0.236 0.000 2.147 62 E HA -0.233 4.116 4.350 -0.000 0.000 0.199 62 E C 0.843 177.473 176.600 0.050 0.000 1.005 62 E CA 1.388 57.865 56.400 0.128 0.000 0.810 62 E CB 0.151 29.908 29.700 0.096 0.000 0.736 62 E HN 0.650 nan 8.360 nan 0.000 0.460 63 K N -0.759 119.649 120.400 0.013 0.000 2.280 63 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 63 K C 1.228 177.521 176.600 -0.512 0.000 1.047 63 K CA 0.865 56.994 56.287 -0.263 0.000 0.942 63 K CB -0.056 32.216 32.500 -0.379 0.000 0.739 63 K HN 0.118 nan 8.250 nan 0.000 0.457 64 F N 0.049 120.030 119.950 0.051 0.000 2.688 64 F HA 0.207 4.734 4.527 -0.000 0.000 0.310 64 F C 1.659 177.428 175.800 -0.051 0.000 1.098 64 F CA -0.528 57.486 58.000 0.024 0.000 1.228 64 F CB 0.293 39.327 39.000 0.055 0.000 1.042 64 F HN -0.188 nan 8.300 nan 0.000 0.557 65 K N 0.652 121.075 120.400 0.038 0.000 2.052 65 K HA -0.207 4.113 4.320 -0.000 0.000 0.215 65 K C 1.433 177.920 176.600 -0.189 0.000 1.053 65 K CA 2.142 58.357 56.287 -0.121 0.000 0.934 65 K CB -0.177 32.282 32.500 -0.067 0.000 0.717 65 K HN 0.165 nan 8.250 nan 0.000 0.450 66 S N -0.387 115.250 115.700 -0.105 0.000 2.577 66 S HA 0.049 4.519 4.470 -0.000 0.000 0.219 66 S C 1.109 175.667 174.600 -0.070 0.000 0.962 66 S CA 0.057 58.197 58.200 -0.101 0.000 0.921 66 S CB 0.526 63.682 63.200 -0.073 0.000 0.789 66 S HN 0.235 nan 8.310 nan 0.000 0.497 67 K N 2.291 122.675 120.400 -0.027 0.000 2.240 67 K HA 0.426 4.746 4.320 -0.000 0.000 0.202 67 K C 0.392 176.992 176.600 -0.000 0.000 1.053 67 K CA 0.553 56.856 56.287 0.027 0.000 0.973 67 K CB 0.021 32.608 32.500 0.146 0.000 0.924 67 K HN 0.185 nan 8.250 nan 0.000 0.477 68 A N -0.021 122.804 122.820 0.008 0.000 2.340 68 A HA 0.680 5.000 4.320 -0.000 0.000 0.331 68 A C -1.075 176.475 177.584 -0.057 0.000 1.140 68 A CA -0.539 51.472 52.037 -0.042 0.000 0.801 68 A CB 1.385 20.373 19.000 -0.021 0.000 1.234 68 A HN 0.173 nan 8.150 nan 0.000 0.469 69 T N 2.678 117.198 114.554 -0.056 0.000 2.881 69 T HA 0.497 4.847 4.350 -0.000 0.000 0.291 69 T C -0.618 174.079 174.700 -0.004 0.000 0.990 69 T CA -0.194 61.913 62.100 0.012 0.000 0.976 69 T CB 0.540 69.373 68.868 -0.059 0.000 0.970 69 T HN 0.475 nan 8.240 nan 0.000 0.438 70 L N 3.944 125.226 121.223 0.098 0.000 2.307 70 L HA 0.772 5.112 4.340 -0.000 0.000 0.282 70 L C 0.724 177.610 176.870 0.028 0.000 1.051 70 L CA -0.683 54.121 54.840 -0.061 0.000 0.804 70 L CB 1.374 43.338 42.059 -0.159 0.000 1.197 70 L HN 0.782 nan 8.230 nan 0.000 0.431 71 T N -0.256 114.345 114.554 0.077 0.000 2.787 71 T HA 0.796 5.146 4.350 -0.000 0.000 0.297 71 T C -0.567 174.283 174.700 0.250 0.000 1.221 71 T CA -0.754 61.428 62.100 0.136 0.000 1.006 71 T CB 2.049 70.990 68.868 0.120 0.000 1.328 71 T HN 0.474 nan 8.240 nan 0.000 0.509 72 V N -2.034 118.036 119.914 0.261 0.000 3.159 72 V HA 0.896 5.016 4.120 -0.000 0.000 0.308 72 V C -1.901 174.393 176.094 0.333 0.000 1.190 72 V CA -1.019 61.493 62.300 0.353 0.000 1.037 72 V CB 1.898 33.926 31.823 0.342 0.000 1.060 72 V HN 1.165 nan 8.190 nan 0.000 0.437 73 D N 0.574 121.182 120.400 0.347 0.000 2.473 73 D HA 0.438 5.078 4.640 -0.000 0.000 0.253 73 D C 0.667 177.080 176.300 0.189 0.000 1.233 73 D CA -0.485 53.663 54.000 0.247 0.000 0.908 73 D CB 1.979 42.951 40.800 0.286 0.000 1.170 73 D HN 0.608 nan 8.370 nan 0.000 0.558 74 K N 2.756 123.276 120.400 0.201 0.000 2.026 74 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 74 K C -0.901 175.746 176.600 0.078 0.000 1.048 74 K CA 1.264 57.669 56.287 0.197 0.000 0.929 74 K CB -0.596 32.002 32.500 0.165 0.000 0.713 74 K HN 0.386 nan 8.250 nan 0.000 0.439 75 P HA -0.195 nan 4.420 nan 0.000 0.216 75 P C 1.155 178.442 177.300 -0.021 0.000 1.154 75 P CA 1.730 64.842 63.100 0.019 0.000 0.865 75 P CB 0.043 31.759 31.700 0.026 0.000 0.789 76 S N -3.381 112.296 115.700 -0.038 0.000 2.556 76 S HA 0.158 4.628 4.470 -0.000 0.000 0.216 76 S C 0.690 175.137 174.600 -0.255 0.000 0.970 76 S CA 0.036 58.179 58.200 -0.095 0.000 0.912 76 S CB -0.808 62.373 63.200 -0.032 0.000 0.790 76 S HN -0.043 nan 8.310 nan 0.000 0.504 77 S N 1.120 116.602 115.700 -0.363 0.000 3.559 77 S HA -0.125 4.345 4.470 -0.000 0.000 0.369 77 S C -0.068 173.735 174.600 -1.327 0.000 0.987 77 S CA 1.002 58.632 58.200 -0.950 0.000 1.187 77 S CB -2.083 60.733 63.200 -0.641 0.000 0.914 77 S HN 0.793 nan 8.310 nan 0.000 0.480 78 T N 1.354 115.395 114.554 -0.856 0.000 2.841 78 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 78 T C 0.057 174.533 174.700 -0.373 0.000 1.000 78 T CA 0.044 61.765 62.100 -0.632 0.000 0.977 78 T CB 1.895 70.467 68.868 -0.493 0.000 0.979 78 T HN 0.518 nan 8.240 nan 0.000 0.446 79 A N 2.655 125.371 122.820 -0.173 0.000 2.312 79 A HA 0.844 5.164 4.320 -0.000 0.000 0.328 79 A C -1.505 176.044 177.584 -0.059 0.000 1.158 79 A CA -0.535 51.604 52.037 0.170 0.000 0.821 79 A CB 0.521 19.794 19.000 0.454 0.000 1.170 79 A HN 0.793 nan 8.150 nan 0.000 0.490 80 Y N -0.169 120.313 120.300 0.303 0.000 2.545 80 Y HA 0.663 5.213 4.550 -0.000 0.000 0.348 80 Y C -0.056 175.643 175.900 -0.335 0.000 1.002 80 Y CA -0.692 57.445 58.100 0.062 0.000 1.039 80 Y CB 2.445 40.907 38.460 0.003 0.000 1.271 80 Y HN 0.700 nan 8.280 nan 0.000 0.467 81 M N 2.859 122.159 119.600 -0.501 0.000 2.165 81 M HA 0.399 4.879 4.480 -0.000 0.000 0.283 81 M C -1.712 174.332 176.300 -0.427 0.000 0.978 81 M CA -0.768 54.054 55.300 -0.796 0.000 0.948 81 M CB 1.408 33.009 32.600 -1.664 0.000 1.599 81 M HN 0.732 nan 8.290 nan 0.000 0.450 82 Q N 4.558 124.194 119.800 -0.272 0.000 2.296 82 Q HA 0.556 4.896 4.340 -0.000 0.000 0.257 82 Q C -1.984 173.898 176.000 -0.196 0.000 0.942 82 Q CA 0.025 55.714 55.803 -0.190 0.000 0.939 82 Q CB 0.995 29.655 28.738 -0.130 0.000 1.198 82 Q HN 0.842 nan 8.270 nan 0.000 0.429 83 L N 3.522 124.630 121.223 -0.192 0.000 2.305 83 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 83 L C -0.379 176.432 176.870 -0.098 0.000 1.013 83 L CA -0.718 54.025 54.840 -0.162 0.000 0.819 83 L CB 1.588 43.505 42.059 -0.236 0.000 1.227 83 L HN 0.760 nan 8.230 nan 0.000 0.417 84 S N 0.402 116.062 115.700 -0.067 0.000 2.593 84 S HA 0.507 4.977 4.470 -0.000 0.000 0.297 84 S C 0.133 174.715 174.600 -0.029 0.000 1.112 84 S CA -0.747 57.423 58.200 -0.050 0.000 1.043 84 S CB 1.701 64.868 63.200 -0.055 0.000 1.054 84 S HN 0.578 nan 8.310 nan 0.000 0.516 85 S N 0.829 116.514 115.700 -0.026 0.000 3.436 85 S HA -0.127 4.342 4.470 -0.000 0.000 0.393 85 S C -0.082 174.516 174.600 -0.003 0.000 0.914 85 S CA 0.077 58.267 58.200 -0.016 0.000 1.317 85 S CB -1.894 61.295 63.200 -0.019 0.000 0.920 85 S HN 0.648 nan 8.310 nan 0.000 0.564 86 L N 1.855 123.079 121.223 0.003 0.000 2.452 86 L HA 0.618 4.957 4.340 -0.000 0.000 0.267 86 L C 1.208 178.092 176.870 0.023 0.000 1.188 86 L CA 0.727 55.580 54.840 0.022 0.000 0.821 86 L CB 0.639 42.717 42.059 0.031 0.000 1.102 86 L HN 0.672 nan 8.230 nan 0.000 0.470 87 T N -3.054 111.522 114.554 0.037 0.000 2.831 87 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 87 T C 0.833 175.561 174.700 0.046 0.000 1.070 87 T CA -0.347 61.770 62.100 0.028 0.000 1.010 87 T CB 1.087 69.968 68.868 0.021 0.000 1.264 87 T HN 0.290 nan 8.240 nan 0.000 0.532 88 S N 0.306 116.026 115.700 0.033 0.000 2.442 88 S HA -0.081 4.389 4.470 -0.000 0.000 0.236 88 S C 1.789 176.427 174.600 0.064 0.000 1.007 88 S CA 0.864 59.090 58.200 0.043 0.000 0.965 88 S CB -0.443 62.768 63.200 0.019 0.000 0.773 88 S HN 0.671 nan 8.310 nan 0.000 0.504 89 E N 1.357 121.594 120.200 0.061 0.000 2.265 89 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 89 E C 0.935 177.610 176.600 0.124 0.000 0.996 89 E CA 0.740 57.185 56.400 0.075 0.000 0.832 89 E CB -0.231 29.502 29.700 0.055 0.000 0.756 89 E HN 0.524 nan 8.360 nan 0.000 0.491 90 D N 0.670 121.157 120.400 0.146 0.000 2.348 90 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 90 D C 0.504 176.969 176.300 0.274 0.000 0.998 90 D CA 0.189 54.330 54.000 0.236 0.000 0.873 90 D CB 0.074 40.990 40.800 0.194 0.000 0.925 90 D HN 0.012 nan 8.370 nan 0.000 0.524 91 S N 0.419 116.229 115.700 0.182 0.000 2.516 91 S HA 0.496 4.966 4.470 -0.000 0.000 0.282 91 S C 0.148 174.819 174.600 0.118 0.000 1.286 91 S CA -0.380 57.923 58.200 0.172 0.000 1.066 91 S CB 1.563 64.844 63.200 0.135 0.000 0.884 91 S HN 0.259 nan 8.310 nan 0.000 0.491 92 A N 2.673 125.543 122.820 0.083 0.000 2.361 92 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 92 A C -1.259 176.219 177.584 -0.177 0.000 1.036 92 A CA -0.768 51.200 52.037 -0.116 0.000 0.589 92 A CB 0.333 19.131 19.000 -0.335 0.000 1.418 92 A HN 1.074 nan 8.150 nan 0.000 0.539 93 V N 0.837 120.581 119.914 -0.283 0.000 2.394 93 V HA 0.549 4.669 4.120 -0.000 0.000 0.282 93 V C -1.276 174.534 176.094 -0.473 0.000 1.031 93 V CA -0.101 62.031 62.300 -0.279 0.000 0.881 93 V CB 0.849 32.508 31.823 -0.273 0.000 0.982 93 V HN 0.652 nan 8.190 nan 0.000 0.451 94 Y N 4.204 124.404 120.300 -0.167 0.000 2.352 94 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 94 Y C -0.426 175.428 175.900 -0.076 0.000 0.992 94 Y CA -0.601 57.489 58.100 -0.016 0.000 1.100 94 Y CB 1.558 40.099 38.460 0.134 0.000 1.192 94 Y HN 0.527 nan 8.280 nan 0.000 0.458 95 Y N 1.315 121.829 120.300 0.356 0.000 2.509 95 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 95 Y C -0.016 175.855 175.900 -0.048 0.000 1.038 95 Y CA -1.446 56.790 58.100 0.227 0.000 1.089 95 Y CB 1.531 40.228 38.460 0.396 0.000 1.241 95 Y HN 0.707 nan 8.280 nan 0.000 0.468 96 c N -0.230 118.250 118.600 -0.199 0.000 2.493 96 c HA 0.938 5.508 4.570 -0.000 0.000 0.326 96 c C -0.155 173.670 174.090 -0.441 0.000 1.200 96 c CA -0.677 55.170 56.329 -0.803 0.000 1.739 96 c CB 0.958 42.677 42.510 -1.319 0.000 2.300 96 c HN 0.908 nan 8.230 nan 0.000 0.500 97 T N 1.308 115.548 114.554 -0.524 0.000 2.956 97 T HA 0.464 4.814 4.350 -0.000 0.000 0.312 97 T C -0.577 173.922 174.700 -0.335 0.000 1.151 97 T CA -0.416 61.319 62.100 -0.607 0.000 1.024 97 T CB 1.360 69.335 68.868 -1.488 0.000 1.140 97 T HN 1.010 nan 8.240 nan 0.000 0.473 98 R N 1.999 122.349 120.500 -0.250 0.000 2.774 98 R HA 0.290 4.630 4.340 -0.000 0.000 0.269 98 R C 2.061 178.335 176.300 -0.044 0.000 1.068 98 R CA -0.173 55.831 56.100 -0.159 0.000 1.180 98 R CB 0.355 30.484 30.300 -0.285 0.000 1.077 98 R HN 0.796 nan 8.270 nan 0.000 0.513 99 R N 0.828 121.329 120.500 0.002 0.000 2.224 99 R HA -0.270 4.070 4.340 -0.000 0.000 0.251 99 R C 0.411 176.829 176.300 0.196 0.000 1.123 99 R CA 2.663 58.834 56.100 0.118 0.000 0.944 99 R CB -0.290 30.067 30.300 0.095 0.000 0.910 99 R HN 0.672 nan 8.270 nan 0.000 0.440 100 D N -0.613 119.809 120.400 0.038 0.000 2.340 100 D HA 0.043 4.683 4.640 -0.000 0.000 0.220 100 D C 0.153 176.433 176.300 -0.033 0.000 1.039 100 D CA 0.419 54.419 54.000 0.001 0.000 0.866 100 D CB 0.448 41.233 40.800 -0.025 0.000 0.913 100 D HN 0.190 nan 8.370 nan 0.000 0.523 101 S N 1.133 116.782 115.700 -0.086 0.000 3.561 101 S HA -0.169 4.301 4.470 -0.000 0.000 0.318 101 S C 0.975 175.600 174.600 0.041 0.000 1.181 101 S CA 0.911 59.020 58.200 -0.152 0.000 0.916 101 S CB -0.739 62.461 63.200 0.001 0.000 0.966 101 S HN 0.526 nan 8.310 nan 0.000 0.550 102 D N -0.706 119.640 120.400 -0.090 0.000 2.271 102 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 102 D C 0.296 176.341 176.300 -0.426 0.000 0.967 102 D CA 0.909 54.764 54.000 -0.241 0.000 0.867 102 D CB -0.062 40.526 40.800 -0.354 0.000 0.960 102 D HN 0.630 nan 8.370 nan 0.000 0.509 103 Y N -1.028 119.259 120.300 -0.021 0.000 2.376 103 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 103 Y C -0.759 175.139 175.900 -0.004 0.000 0.965 103 Y CA -1.224 56.891 58.100 0.025 0.000 1.078 103 Y CB 1.464 39.861 38.460 -0.104 0.000 1.193 103 Y HN -0.233 nan 8.280 nan 0.000 0.452 104 W N 0.851 122.181 121.300 0.049 0.000 2.864 104 W HA 0.700 5.360 4.660 -0.000 0.000 0.343 104 W C 0.297 176.849 176.519 0.055 0.000 1.109 104 W CA -1.263 56.085 57.345 0.005 0.000 1.192 104 W CB 1.462 30.864 29.460 -0.097 0.000 1.426 104 W HN 0.682 nan 8.180 nan 0.000 0.529 105 G N 0.219 109.201 108.800 0.304 0.000 2.616 105 G HA2 0.443 4.402 3.960 -0.000 0.000 0.268 105 G HA3 0.443 4.402 3.960 -0.000 0.000 0.268 105 G C 0.567 175.681 174.900 0.357 0.000 1.213 105 G CA -0.059 45.184 45.100 0.239 0.000 0.926 105 G HN 0.721 nan 8.290 nan 0.000 0.523 106 A N -0.991 121.983 122.820 0.257 0.000 2.167 106 A HA 0.530 4.850 4.320 -0.000 0.000 0.214 106 A C 1.443 179.202 177.584 0.292 0.000 1.151 106 A CA 1.379 53.569 52.037 0.255 0.000 0.735 106 A CB -0.801 18.287 19.000 0.147 0.000 0.802 106 A HN 2.545 nan 8.150 nan 0.000 0.467 107 G N -2.024 106.902 108.800 0.210 0.000 2.788 107 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 107 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 107 G C -0.506 174.359 174.900 -0.058 0.000 1.147 107 G CA -0.355 44.642 45.100 -0.171 0.000 0.755 107 G HN 0.585 nan 8.290 nan 0.000 0.634 108 T N 2.021 116.556 114.554 -0.032 0.000 2.791 108 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 108 T C 0.687 175.436 174.700 0.080 0.000 0.999 108 T CA 0.250 62.391 62.100 0.068 0.000 0.952 108 T CB 1.236 70.193 68.868 0.148 0.000 0.938 108 T HN 1.383 nan 8.240 nan 0.000 0.444 109 T N 0.988 115.576 114.554 0.057 0.000 2.761 109 T HA 0.533 4.883 4.350 -0.000 0.000 0.296 109 T C 0.001 174.777 174.700 0.126 0.000 0.934 109 T CA -0.649 61.493 62.100 0.070 0.000 1.091 109 T CB 0.310 69.203 68.868 0.041 0.000 0.896 109 T HN 0.261 nan 8.240 nan 0.000 0.515 110 V N 4.882 124.911 119.914 0.191 0.000 2.398 110 V HA 0.599 4.719 4.120 -0.000 0.000 0.286 110 V C 0.656 176.860 176.094 0.183 0.000 1.026 110 V CA -0.802 61.618 62.300 0.200 0.000 0.868 110 V CB 1.526 33.516 31.823 0.278 0.000 0.982 110 V HN 1.171 nan 8.190 nan 0.000 0.443 111 T N 2.012 116.665 114.554 0.166 0.000 2.792 111 T HA 0.702 5.052 4.350 -0.000 0.000 0.280 111 T C -0.740 174.066 174.700 0.177 0.000 0.990 111 T CA -0.678 61.535 62.100 0.189 0.000 0.960 111 T CB 1.454 70.460 68.868 0.230 0.000 0.939 111 T HN 0.243 nan 8.240 nan 0.000 0.439 112 V N 3.450 123.452 119.914 0.147 0.000 2.347 112 V HA 0.757 4.877 4.120 -0.000 0.000 0.280 112 V C 0.187 176.323 176.094 0.070 0.000 1.021 112 V CA -0.373 61.989 62.300 0.103 0.000 0.847 112 V CB 0.755 32.625 31.823 0.079 0.000 0.990 112 V HN 1.132 nan 8.190 nan 0.000 0.444 113 S N 2.784 118.514 115.700 0.050 0.000 2.547 113 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 113 S C 0.591 175.117 174.600 -0.123 0.000 1.150 113 S CA 0.136 58.290 58.200 -0.076 0.000 0.850 113 S CB 2.180 65.292 63.200 -0.147 0.000 1.118 113 S HN 0.874 nan 8.310 nan 0.000 0.461 114 S N 1.959 117.540 115.700 -0.198 0.000 2.556 114 S HA 0.496 4.966 4.470 -0.000 0.000 0.216 114 S C 0.858 175.313 174.600 -0.241 0.000 0.970 114 S CA 0.225 58.329 58.200 -0.160 0.000 0.912 114 S CB -0.094 63.034 63.200 -0.120 0.000 0.790 114 S HN 1.131 nan 8.310 nan 0.000 0.504 115 A N 2.296 124.820 122.820 -0.493 0.000 2.406 115 A HA 0.618 4.938 4.320 -0.000 0.000 0.243 115 A C 0.606 177.968 177.584 -0.371 0.000 1.082 115 A CA -0.121 51.556 52.037 -0.601 0.000 0.786 115 A CB 0.193 18.524 19.000 -1.114 0.000 1.029 115 A HN 0.702 nan 8.150 nan 0.000 0.495 116 S N 0.072 115.709 115.700 -0.105 0.000 2.664 116 S HA 0.608 5.078 4.470 -0.000 0.000 0.304 116 S C -0.014 174.758 174.600 0.286 0.000 1.099 116 S CA -0.505 57.767 58.200 0.120 0.000 1.003 116 S CB 0.847 64.088 63.200 0.068 0.000 1.092 116 S HN 0.755 nan 8.310 nan 0.000 0.525 117 T N 2.237 116.980 114.554 0.315 0.000 2.819 117 T HA 0.112 4.462 4.350 -0.000 0.000 0.282 117 T C -0.098 174.766 174.700 0.274 0.000 1.013 117 T CA 0.677 62.970 62.100 0.321 0.000 1.159 117 T CB -0.448 68.537 68.868 0.194 0.000 1.007 117 T HN 0.651 nan 8.240 nan 0.000 0.514 118 K N 2.031 122.637 120.400 0.342 0.000 2.588 118 K HA 0.465 4.785 4.320 -0.000 0.000 0.250 118 K C 0.192 176.917 176.600 0.208 0.000 0.972 118 K CA -0.662 55.765 56.287 0.233 0.000 0.821 118 K CB 1.413 34.015 32.500 0.171 0.000 1.249 118 K HN 0.735 nan 8.250 nan 0.000 0.442 119 G N 3.961 112.863 108.800 0.171 0.000 2.594 119 G HA2 0.234 4.194 3.960 -0.000 0.000 0.243 119 G HA3 0.234 4.194 3.960 -0.000 0.000 0.243 119 G C -2.318 172.575 174.900 -0.012 0.000 1.229 119 G CA -0.775 44.382 45.100 0.095 0.000 0.843 119 G HN 0.437 nan 8.290 nan 0.000 0.578 120 P HA 0.240 nan 4.420 nan 0.000 0.276 120 P C -0.424 176.820 177.300 -0.093 0.000 1.244 120 P CA -0.378 62.696 63.100 -0.042 0.000 0.801 120 P CB 1.500 33.111 31.700 -0.147 0.000 1.006 121 S N 0.193 115.817 115.700 -0.127 0.000 2.541 121 S HA 0.432 4.902 4.470 -0.000 0.000 0.283 121 S C -0.209 174.074 174.600 -0.529 0.000 1.196 121 S CA -0.569 57.422 58.200 -0.348 0.000 1.062 121 S CB 0.803 63.789 63.200 -0.357 0.000 1.009 121 S HN 0.226 nan 8.310 nan 0.000 0.502 122 V N 4.195 123.717 119.914 -0.653 0.000 2.443 122 V HA 0.505 4.625 4.120 -0.000 0.000 0.293 122 V C -1.289 174.488 176.094 -0.529 0.000 1.021 122 V CA -0.583 61.432 62.300 -0.475 0.000 0.848 122 V CB 0.624 32.301 31.823 -0.244 0.000 0.998 122 V HN 0.726 nan 8.190 nan 0.000 0.424 123 F N 6.066 126.040 119.950 0.041 0.000 2.492 123 F HA 0.676 5.203 4.527 -0.000 0.000 0.327 123 F C -2.095 173.743 175.800 0.064 0.000 1.079 123 F CA -2.955 55.073 58.000 0.047 0.000 0.967 123 F CB 1.809 40.838 39.000 0.048 0.000 1.169 123 F HN 0.264 nan 8.300 nan 0.000 0.472 124 P HA 0.252 nan 4.420 nan 0.000 0.279 124 P C -0.905 176.504 177.300 0.182 0.000 1.239 124 P CA -0.168 63.050 63.100 0.197 0.000 0.789 124 P CB 1.426 33.223 31.700 0.163 0.000 0.933 125 L N 2.527 123.858 121.223 0.180 0.000 2.417 125 L HA 0.406 4.745 4.340 -0.000 0.000 0.258 125 L C 0.908 177.848 176.870 0.116 0.000 1.088 125 L CA -0.833 54.091 54.840 0.140 0.000 0.975 125 L CB 0.596 42.745 42.059 0.151 0.000 1.341 125 L HN 0.393 nan 8.230 nan 0.000 0.431 126 A N 3.960 126.839 122.820 0.098 0.000 2.498 126 A HA 0.438 4.758 4.320 -0.000 0.000 0.239 126 A C -2.198 175.418 177.584 0.053 0.000 1.068 126 A CA -0.800 51.286 52.037 0.082 0.000 0.766 126 A CB -0.377 18.667 19.000 0.074 0.000 1.003 126 A HN 0.377 nan 8.150 nan 0.000 0.497 127 P HA 0.122 nan 4.420 nan 0.000 0.271 127 P C -0.029 177.284 177.300 0.022 0.000 1.220 127 P CA 0.037 63.146 63.100 0.016 0.000 0.768 127 P CB 0.757 32.464 31.700 0.012 0.000 0.848 128 S N 2.880 118.588 115.700 0.013 0.000 2.544 128 S HA 0.084 4.554 4.470 -0.000 0.000 0.290 128 S C 0.400 175.009 174.600 0.015 0.000 1.276 128 S CA -0.084 58.124 58.200 0.014 0.000 1.075 128 S CB -0.399 62.806 63.200 0.008 0.000 0.849 128 S HN 0.411 nan 8.310 nan 0.000 0.494 129 S N 3.731 119.442 115.700 0.018 0.000 2.525 129 S HA 0.377 4.847 4.470 -0.000 0.000 0.278 129 S C -0.149 174.460 174.600 0.015 0.000 1.234 129 S CA -0.520 57.691 58.200 0.019 0.000 1.058 129 S CB -0.013 63.201 63.200 0.023 0.000 0.983 129 S HN 0.850 nan 8.310 nan 0.000 0.495 130 K N 1.281 121.689 120.400 0.014 0.000 3.117 130 K HA -0.145 4.175 4.320 -0.000 0.000 0.269 130 K C 0.491 177.096 176.600 0.008 0.000 1.098 130 K CA 0.744 57.037 56.287 0.011 0.000 0.785 130 K CB -2.076 30.431 32.500 0.010 0.000 1.242 130 K HN 0.472 nan 8.250 nan 0.000 0.491 131 S N 0.151 115.856 115.700 0.008 0.000 2.907 131 S HA 0.185 4.655 4.470 -0.000 0.000 0.166 131 S C 0.488 175.091 174.600 0.004 0.000 0.956 131 S CA 0.552 58.755 58.200 0.005 0.000 1.531 131 S CB 0.460 63.662 63.200 0.004 0.000 0.573 131 S HN 0.430 nan 8.310 nan 0.000 0.488 132 T N 0.820 115.375 114.554 0.002 0.000 2.767 132 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 132 T C 0.489 175.190 174.700 0.002 0.000 0.973 132 T CA -0.114 61.987 62.100 0.001 0.000 0.996 132 T CB 1.330 70.197 68.868 -0.001 0.000 0.927 132 T HN 0.413 nan 8.240 nan 0.000 0.456 133 S N 1.555 117.256 115.700 0.003 0.000 2.701 133 S HA 0.169 4.639 4.470 -0.000 0.000 0.220 133 S C 1.914 176.515 174.600 0.002 0.000 0.954 133 S CA -0.146 58.056 58.200 0.003 0.000 0.936 133 S CB -0.615 62.587 63.200 0.004 0.000 0.777 133 S HN 0.990 nan 8.310 nan 0.000 0.518 134 G N 1.159 109.959 108.800 -0.000 0.000 2.708 134 G HA2 0.325 4.285 3.960 -0.000 0.000 0.210 134 G HA3 0.325 4.285 3.960 -0.000 0.000 0.210 134 G C 1.198 176.096 174.900 -0.003 0.000 1.141 134 G CA -0.004 45.095 45.100 -0.001 0.000 0.788 134 G HN 1.330 nan 8.290 nan 0.000 0.531 135 G N -1.391 107.409 108.800 -0.001 0.000 2.168 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 135 G C 0.251 175.146 174.900 -0.008 0.000 0.977 135 G CA 0.641 45.741 45.100 -0.001 0.000 0.659 135 G HN 0.811 nan 8.290 nan 0.000 0.533 136 T N 0.324 114.870 114.554 -0.013 0.000 2.890 136 T HA 0.739 5.089 4.350 -0.000 0.000 0.295 136 T C 0.029 174.710 174.700 -0.033 0.000 0.993 136 T CA 0.422 62.506 62.100 -0.027 0.000 0.979 136 T CB 1.696 70.549 68.868 -0.025 0.000 0.967 136 T HN 1.394 nan 8.240 nan 0.000 0.441 137 A N 2.430 125.218 122.820 -0.052 0.000 2.354 137 A HA 0.995 5.315 4.320 -0.000 0.000 0.321 137 A C -0.495 177.030 177.584 -0.098 0.000 1.125 137 A CA -0.933 51.069 52.037 -0.058 0.000 0.799 137 A CB 1.306 20.278 19.000 -0.047 0.000 1.293 137 A HN 1.011 nan 8.150 nan 0.000 0.452 138 A N 0.632 123.404 122.820 -0.079 0.000 2.342 138 A HA 0.793 5.113 4.320 -0.000 0.000 0.323 138 A C -0.657 176.869 177.584 -0.096 0.000 1.125 138 A CA -0.401 51.578 52.037 -0.098 0.000 0.785 138 A CB 0.540 19.516 19.000 -0.040 0.000 1.221 138 A HN 2.004 nan 8.150 nan 0.000 0.463 139 L N -0.415 120.715 121.223 -0.156 0.000 2.491 139 L HA 1.098 5.438 4.340 -0.000 0.000 0.254 139 L C 0.008 176.833 176.870 -0.074 0.000 1.048 139 L CA 0.002 54.784 54.840 -0.097 0.000 0.855 139 L CB 1.375 43.350 42.059 -0.140 0.000 1.466 139 L HN 1.443 nan 8.230 nan 0.000 0.409 140 G N -1.474 107.408 108.800 0.137 0.000 2.341 140 G HA2 0.527 4.487 3.960 -0.000 0.000 0.299 140 G HA3 0.527 4.487 3.960 -0.000 0.000 0.299 140 G C -2.057 173.126 174.900 0.471 0.000 1.274 140 G CA -0.243 45.084 45.100 0.380 0.000 0.853 140 G HN 0.824 nan 8.290 nan 0.000 0.493 141 c N -0.266 118.598 118.600 0.440 0.000 2.482 141 c HA 0.669 5.239 4.570 -0.000 0.000 0.317 141 c C -0.377 173.836 174.090 0.205 0.000 1.197 141 c CA -0.579 55.892 56.329 0.236 0.000 1.432 141 c CB 0.638 43.178 42.510 0.049 0.000 2.062 141 c HN 0.796 nan 8.230 nan 0.000 0.471 142 L N 5.159 126.501 121.223 0.198 0.000 2.261 142 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 142 L C -0.467 176.497 176.870 0.157 0.000 1.059 142 L CA 0.317 55.285 54.840 0.214 0.000 0.816 142 L CB 0.750 42.977 42.059 0.281 0.000 1.191 142 L HN 0.518 nan 8.230 nan 0.000 0.431 143 V N 6.559 126.558 119.914 0.141 0.000 2.304 143 V HA 0.438 4.558 4.120 -0.000 0.000 0.269 143 V C 0.093 176.328 176.094 0.236 0.000 1.036 143 V CA -0.551 61.806 62.300 0.096 0.000 0.840 143 V CB 0.200 32.044 31.823 0.035 0.000 1.036 143 V HN 0.861 nan 8.190 nan 0.000 0.466 144 K N 1.861 122.380 120.400 0.198 0.000 2.444 144 K HA 0.702 5.021 4.320 -0.000 0.000 0.252 144 K C -0.962 175.756 176.600 0.197 0.000 0.993 144 K CA -0.925 55.508 56.287 0.242 0.000 0.847 144 K CB 1.837 34.470 32.500 0.222 0.000 1.340 144 K HN 0.242 nan 8.250 nan 0.000 0.446 145 D N 0.559 121.020 120.400 0.102 0.000 2.848 145 D HA -0.174 4.466 4.640 -0.000 0.000 0.245 145 D C -1.214 175.143 176.300 0.095 0.000 1.122 145 D CA 1.350 55.377 54.000 0.046 0.000 0.769 145 D CB -1.533 39.310 40.800 0.072 0.000 1.025 145 D HN 0.601 nan 8.370 nan 0.000 0.423 146 Y N -1.600 118.729 120.300 0.048 0.000 2.602 146 Y HA 0.830 5.380 4.550 -0.000 0.000 0.342 146 Y C -0.935 175.100 175.900 0.226 0.000 1.029 146 Y CA -1.785 56.294 58.100 -0.036 0.000 1.080 146 Y CB 1.644 39.906 38.460 -0.331 0.000 1.284 146 Y HN -0.032 nan 8.280 nan 0.000 0.485 147 F N 2.796 122.887 119.950 0.235 0.000 2.680 147 F HA 0.529 5.056 4.527 -0.000 0.000 0.315 147 F C -2.895 173.171 175.800 0.443 0.000 1.099 147 F CA -1.703 56.495 58.000 0.329 0.000 1.033 147 F CB 2.043 41.119 39.000 0.127 0.000 1.285 147 F HN 0.450 nan 8.300 nan 0.000 0.457 148 P HA 0.269 nan 4.420 nan 0.000 0.341 148 P C -0.945 176.404 177.300 0.083 0.000 1.368 148 P CA 0.129 62.789 63.100 -0.734 0.000 0.835 148 P CB 1.145 32.347 31.700 -0.829 0.000 2.010 149 E N -0.371 119.783 120.200 -0.076 0.000 2.250 149 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 149 E C -1.870 174.718 176.600 -0.019 0.000 1.033 149 E CA -1.590 54.799 56.400 -0.019 0.000 0.888 149 E CB 0.585 30.124 29.700 -0.268 0.000 1.151 149 E HN 0.439 nan 8.360 nan 0.000 0.412 150 P HA 0.394 nan 4.420 nan 0.000 0.310 150 P C -1.424 175.888 177.300 0.020 0.000 1.292 150 P CA -0.574 62.530 63.100 0.006 0.000 0.861 150 P CB 1.563 33.240 31.700 -0.039 0.000 1.337 151 V N -0.425 119.436 119.914 -0.087 0.000 2.876 151 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 151 V C -0.618 175.400 176.094 -0.125 0.000 1.085 151 V CA -0.342 61.847 62.300 -0.185 0.000 0.945 151 V CB 2.103 33.573 31.823 -0.589 0.000 1.017 151 V HN 0.968 nan 8.190 nan 0.000 0.428 152 T N 2.539 117.027 114.554 -0.110 0.000 2.908 152 T HA 0.855 5.205 4.350 -0.000 0.000 0.290 152 T C -1.079 173.560 174.700 -0.101 0.000 1.034 152 T CA -0.702 61.350 62.100 -0.081 0.000 1.010 152 T CB 1.725 70.555 68.868 -0.062 0.000 1.068 152 T HN 0.654 nan 8.240 nan 0.000 0.481 153 V N 2.225 122.091 119.914 -0.081 0.000 2.686 153 V HA 0.789 4.909 4.120 -0.000 0.000 0.306 153 V C -0.078 175.954 176.094 -0.103 0.000 1.065 153 V CA -0.762 61.461 62.300 -0.128 0.000 0.894 153 V CB 1.776 33.536 31.823 -0.104 0.000 1.004 153 V HN 1.339 nan 8.190 nan 0.000 0.424 154 S N 2.297 117.883 115.700 -0.190 0.000 2.704 154 S HA 0.861 5.331 4.470 -0.000 0.000 0.296 154 S C -1.809 172.629 174.600 -0.270 0.000 1.138 154 S CA -0.802 57.346 58.200 -0.087 0.000 0.875 154 S CB 2.081 65.257 63.200 -0.040 0.000 1.151 154 S HN 0.537 nan 8.310 nan 0.000 0.500 155 W N 0.647 121.952 121.300 0.009 0.000 2.739 155 W HA 0.546 5.206 4.660 -0.000 0.000 0.331 155 W C -0.312 176.231 176.519 0.039 0.000 1.049 155 W CA -0.268 57.098 57.345 0.034 0.000 1.234 155 W CB 0.987 30.473 29.460 0.043 0.000 1.404 155 W HN 0.821 nan 8.180 nan 0.000 0.477 156 N N 1.932 120.770 118.700 0.229 0.000 2.714 156 N HA -0.238 4.502 4.740 -0.000 0.000 0.252 156 N C 0.188 175.744 175.510 0.077 0.000 1.014 156 N CA 1.695 54.830 53.050 0.142 0.000 0.735 156 N CB -1.610 36.978 38.487 0.170 0.000 0.924 156 N HN 0.547 nan 8.380 nan 0.000 0.540 157 S N -2.792 112.928 115.700 0.033 0.000 3.587 157 S HA -0.163 4.307 4.470 -0.000 0.000 0.337 157 S C 1.397 176.012 174.600 0.026 0.000 1.119 157 S CA 1.849 60.056 58.200 0.011 0.000 0.976 157 S CB -1.512 61.690 63.200 0.004 0.000 0.922 157 S HN 1.596 nan 8.310 nan 0.000 0.503 158 G N -0.478 108.354 108.800 0.054 0.000 2.213 158 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.236 158 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.236 158 G C 0.886 175.824 174.900 0.063 0.000 0.991 158 G CA 0.871 46.004 45.100 0.056 0.000 0.629 158 G HN 1.673 nan 8.290 nan 0.000 0.517 159 A N -0.775 122.086 122.820 0.068 0.000 2.015 159 A HA 0.519 4.839 4.320 -0.000 0.000 0.219 159 A C 1.232 178.861 177.584 0.075 0.000 1.163 159 A CA 1.738 53.811 52.037 0.059 0.000 0.646 159 A CB 0.012 19.042 19.000 0.051 0.000 0.806 159 A HN 1.341 nan 8.150 nan 0.000 0.448 160 L N 0.796 122.092 121.223 0.122 0.000 2.276 160 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 160 L C 0.835 177.762 176.870 0.097 0.000 1.024 160 L CA 0.871 55.782 54.840 0.119 0.000 0.826 160 L CB 1.373 43.547 42.059 0.192 0.000 1.211 160 L HN 0.263 nan 8.230 nan 0.000 0.422 161 T N -1.354 113.216 114.554 0.028 0.000 2.980 161 T HA 0.149 4.499 4.350 -0.000 0.000 0.252 161 T C 0.622 175.279 174.700 -0.071 0.000 0.962 161 T CA 0.459 62.558 62.100 -0.002 0.000 0.932 161 T CB -0.237 68.634 68.868 0.004 0.000 1.188 161 T HN 0.586 nan 8.240 nan 0.000 0.500 162 S N 1.218 116.874 115.700 -0.073 0.000 2.533 162 S HA 0.483 4.953 4.470 -0.000 0.000 0.282 162 S C 1.592 176.088 174.600 -0.172 0.000 1.304 162 S CA 0.215 58.352 58.200 -0.105 0.000 1.063 162 S CB 0.176 63.335 63.200 -0.069 0.000 0.881 162 S HN 1.575 nan 8.310 nan 0.000 0.493 163 G N 1.509 110.172 108.800 -0.227 0.000 2.184 163 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 163 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 163 G C 0.059 174.690 174.900 -0.450 0.000 0.975 163 G CA 0.035 44.952 45.100 -0.305 0.000 0.642 163 G HN 1.129 nan 8.290 nan 0.000 0.536 164 V N 0.711 120.372 119.914 -0.422 0.000 2.530 164 V HA 0.526 4.646 4.120 -0.000 0.000 0.282 164 V C 0.301 176.110 176.094 -0.474 0.000 1.048 164 V CA -0.137 61.935 62.300 -0.381 0.000 0.997 164 V CB 1.184 32.901 31.823 -0.177 0.000 0.987 164 V HN 0.419 nan 8.190 nan 0.000 0.477 165 H N 1.564 120.539 119.070 -0.158 0.000 2.906 165 H HA 0.437 4.993 4.556 -0.000 0.000 0.324 165 H C -0.432 174.718 175.328 -0.297 0.000 0.973 165 H CA -0.413 55.467 56.048 -0.280 0.000 1.321 165 H CB 1.502 31.017 29.762 -0.412 0.000 1.535 165 H HN 0.609 nan 8.280 nan 0.000 0.518 166 T N 4.623 119.108 114.554 -0.115 0.000 2.788 166 T HA 0.234 4.584 4.350 -0.000 0.000 0.296 166 T C -0.135 174.500 174.700 -0.108 0.000 1.009 166 T CA -0.620 61.467 62.100 -0.022 0.000 0.949 166 T CB 0.003 68.912 68.868 0.067 0.000 0.946 166 T HN 0.217 nan 8.240 nan 0.000 0.453 167 F N 3.653 123.674 119.950 0.119 0.000 2.450 167 F HA 0.339 4.866 4.527 -0.000 0.000 0.339 167 F C -1.571 174.280 175.800 0.084 0.000 1.146 167 F CA -2.050 56.005 58.000 0.090 0.000 1.267 167 F CB -0.142 38.908 39.000 0.084 0.000 1.178 167 F HN 0.337 nan 8.300 nan 0.000 0.585 168 P HA 0.162 nan 4.420 nan 0.000 0.269 168 P C -1.082 176.330 177.300 0.186 0.000 1.209 168 P CA -0.295 62.908 63.100 0.171 0.000 0.776 168 P CB 0.509 32.293 31.700 0.141 0.000 0.876 169 A N 2.730 125.639 122.820 0.148 0.000 2.450 169 A HA 0.435 4.755 4.320 -0.000 0.000 0.255 169 A C 0.315 178.006 177.584 0.178 0.000 1.096 169 A CA -0.171 51.972 52.037 0.177 0.000 0.778 169 A CB -0.377 18.696 19.000 0.122 0.000 1.031 169 A HN 0.453 nan 8.150 nan 0.000 0.494 170 V N 1.080 121.113 119.914 0.199 0.000 2.994 170 V HA 0.800 4.920 4.120 -0.000 0.000 0.318 170 V C -0.296 175.921 176.094 0.205 0.000 1.085 170 V CA -1.134 61.270 62.300 0.174 0.000 0.998 170 V CB 1.426 33.312 31.823 0.104 0.000 1.063 170 V HN 0.837 nan 8.190 nan 0.000 0.447 171 L N 2.529 123.834 121.223 0.137 0.000 2.309 171 L HA 0.579 4.919 4.340 -0.000 0.000 0.282 171 L C 0.102 176.959 176.870 -0.021 0.000 1.036 171 L CA 0.268 55.120 54.840 0.019 0.000 0.806 171 L CB 1.344 43.402 42.059 -0.001 0.000 1.220 171 L HN 0.948 nan 8.230 nan 0.000 0.429 172 Q N 1.929 121.686 119.800 -0.072 0.000 2.194 172 Q HA 0.411 4.751 4.340 -0.000 0.000 0.245 172 Q C -0.003 175.955 176.000 -0.070 0.000 0.993 172 Q CA -0.826 54.946 55.803 -0.053 0.000 0.930 172 Q CB 1.035 29.744 28.738 -0.048 0.000 1.238 172 Q HN 0.623 nan 8.270 nan 0.000 0.486 173 S N 0.804 116.473 115.700 -0.052 0.000 3.544 173 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 173 S C 0.369 174.928 174.600 -0.068 0.000 1.387 173 S CA 0.187 58.355 58.200 -0.053 0.000 1.182 173 S CB -0.569 62.609 63.200 -0.036 0.000 1.243 173 S HN 0.647 nan 8.310 nan 0.000 0.467 174 S N -0.930 114.711 115.700 -0.097 0.000 2.617 174 S HA 0.435 4.905 4.470 -0.000 0.000 0.278 174 S C 1.248 175.746 174.600 -0.170 0.000 1.082 174 S CA 0.288 58.421 58.200 -0.112 0.000 1.228 174 S CB 0.185 63.328 63.200 -0.095 0.000 1.130 174 S HN 0.849 nan 8.310 nan 0.000 0.621 175 G N 1.474 110.149 108.800 -0.209 0.000 2.157 175 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.239 175 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.239 175 G C -0.264 174.387 174.900 -0.416 0.000 0.982 175 G CA 0.238 45.155 45.100 -0.305 0.000 0.650 175 G HN 0.468 nan 8.290 nan 0.000 0.527 176 L N 0.082 121.109 121.223 -0.326 0.000 2.334 176 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 176 L C 0.474 177.116 176.870 -0.379 0.000 1.013 176 L CA -1.465 53.199 54.840 -0.293 0.000 0.816 176 L CB 0.761 42.725 42.059 -0.159 0.000 1.278 176 L HN 0.079 nan 8.230 nan 0.000 0.431 177 Y N 0.513 120.607 120.300 -0.343 0.000 2.316 177 Y HA 0.497 5.047 4.550 -0.000 0.000 0.324 177 Y C 0.835 176.397 175.900 -0.564 0.000 1.267 177 Y CA -0.014 57.759 58.100 -0.544 0.000 1.311 177 Y CB 1.542 39.467 38.460 -0.892 0.000 1.267 177 Y HN 0.594 nan 8.280 nan 0.000 0.516 178 S N 1.818 117.513 115.700 -0.010 0.000 2.537 178 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 178 S C -1.996 172.750 174.600 0.243 0.000 1.148 178 S CA -0.632 57.664 58.200 0.159 0.000 0.868 178 S CB 0.614 63.878 63.200 0.106 0.000 1.115 178 S HN 0.685 nan 8.310 nan 0.000 0.461 179 L N 0.396 121.790 121.223 0.285 0.000 2.869 179 L HA 0.898 5.238 4.340 -0.000 0.000 0.265 179 L C -0.998 176.017 176.870 0.242 0.000 1.011 179 L CA -0.510 54.482 54.840 0.254 0.000 0.913 179 L CB 1.290 43.520 42.059 0.285 0.000 1.490 179 L HN 0.436 nan 8.230 nan 0.000 0.410 180 S N 0.035 115.903 115.700 0.280 0.000 2.566 180 S HA 0.852 5.322 4.470 -0.000 0.000 0.298 180 S C -0.976 173.881 174.600 0.429 0.000 1.083 180 S CA -0.585 57.800 58.200 0.308 0.000 0.978 180 S CB 1.735 65.082 63.200 0.246 0.000 1.073 180 S HN 0.871 nan 8.310 nan 0.000 0.491 181 S N 1.672 117.600 115.700 0.381 0.000 2.561 181 S HA 0.736 5.205 4.470 -0.000 0.000 0.303 181 S C -0.660 174.216 174.600 0.459 0.000 1.110 181 S CA -0.602 57.844 58.200 0.409 0.000 1.034 181 S CB 0.377 63.824 63.200 0.412 0.000 1.010 181 S HN 0.733 nan 8.310 nan 0.000 0.482 182 V N 2.402 122.491 119.914 0.291 0.000 3.113 182 V HA 1.028 5.148 4.120 -0.000 0.000 0.316 182 V C -0.617 175.356 176.094 -0.202 0.000 1.125 182 V CA -0.720 61.640 62.300 0.100 0.000 1.026 182 V CB 1.530 33.461 31.823 0.181 0.000 1.080 182 V HN 0.823 nan 8.190 nan 0.000 0.444 183 V N 1.465 121.141 119.914 -0.396 0.000 3.000 183 V HA 0.738 4.858 4.120 -0.000 0.000 0.300 183 V C -0.335 175.518 176.094 -0.400 0.000 1.251 183 V CA 0.529 62.514 62.300 -0.525 0.000 0.972 183 V CB 2.562 33.800 31.823 -0.975 0.000 1.065 183 V HN 1.517 nan 8.190 nan 0.000 0.431 184 T N 3.726 118.107 114.554 -0.290 0.000 2.829 184 T HA 0.842 5.192 4.350 -0.000 0.000 0.282 184 T C -0.352 174.204 174.700 -0.240 0.000 0.990 184 T CA -0.202 61.769 62.100 -0.215 0.000 1.028 184 T CB 1.358 70.158 68.868 -0.113 0.000 0.951 184 T HN 1.631 nan 8.240 nan 0.000 0.460 185 V N -0.961 118.813 119.914 -0.233 0.000 3.160 185 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 185 V C -3.232 172.815 176.094 -0.080 0.000 1.181 185 V CA -3.442 58.750 62.300 -0.179 0.000 1.047 185 V CB 1.437 33.070 31.823 -0.317 0.000 1.068 185 V HN 0.595 nan 8.190 nan 0.000 0.441 186 P HA 0.139 nan 4.420 nan 0.000 0.262 186 P C 0.808 178.119 177.300 0.020 0.000 1.199 186 P CA 0.500 63.605 63.100 0.008 0.000 0.763 186 P CB 0.952 32.669 31.700 0.029 0.000 0.790 187 S N 2.436 118.140 115.700 0.006 0.000 2.584 187 S HA -0.103 4.367 4.470 -0.000 0.000 0.240 187 S C 1.537 176.155 174.600 0.029 0.000 0.975 187 S CA 1.514 59.721 58.200 0.013 0.000 0.949 187 S CB -0.607 62.595 63.200 0.005 0.000 0.761 187 S HN 0.540 nan 8.310 nan 0.000 0.536 188 S N 0.059 115.779 115.700 0.033 0.000 2.503 188 S HA 0.049 4.519 4.470 -0.000 0.000 0.215 188 S C 1.760 176.389 174.600 0.047 0.000 1.003 188 S CA 0.588 58.808 58.200 0.034 0.000 0.910 188 S CB -0.169 63.046 63.200 0.024 0.000 0.790 188 S HN 0.562 nan 8.310 nan 0.000 0.514 189 S N 1.742 117.487 115.700 0.075 0.000 2.470 189 S HA 0.260 4.730 4.470 -0.000 0.000 0.225 189 S C 0.719 175.391 174.600 0.119 0.000 1.006 189 S CA -0.420 57.838 58.200 0.097 0.000 0.934 189 S CB -0.887 62.412 63.200 0.165 0.000 0.778 189 S HN 0.504 nan 8.310 nan 0.000 0.517 190 L N 2.197 123.502 121.223 0.138 0.000 2.578 190 L HA 0.302 4.642 4.340 -0.000 0.000 0.279 190 L C 1.771 178.690 176.870 0.082 0.000 1.227 190 L CA 0.840 55.763 54.840 0.139 0.000 0.900 190 L CB -0.361 41.757 42.059 0.098 0.000 1.144 190 L HN 0.558 nan 8.230 nan 0.000 0.496 191 G N 1.588 110.434 108.800 0.076 0.000 2.363 191 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.238 191 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.238 191 G C 0.879 175.790 174.900 0.018 0.000 1.062 191 G CA 0.791 45.916 45.100 0.043 0.000 0.629 191 G HN 0.717 nan 8.290 nan 0.000 0.514 192 T N -2.501 112.058 114.554 0.009 0.000 3.046 192 T HA 0.437 4.787 4.350 -0.000 0.000 0.242 192 T C 1.015 175.679 174.700 -0.061 0.000 1.018 192 T CA 1.418 63.508 62.100 -0.016 0.000 1.131 192 T CB 0.215 69.079 68.868 -0.007 0.000 0.904 192 T HN 0.612 nan 8.240 nan 0.000 0.459 193 Q N 3.442 123.182 119.800 -0.101 0.000 2.256 193 Q HA 0.435 4.775 4.340 -0.000 0.000 0.254 193 Q C -0.420 175.311 176.000 -0.447 0.000 0.916 193 Q CA -0.345 55.295 55.803 -0.273 0.000 0.932 193 Q CB 1.097 29.639 28.738 -0.326 0.000 1.207 193 Q HN 0.527 nan 8.270 nan 0.000 0.426 194 T N 1.704 116.017 114.554 -0.401 0.000 2.856 194 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 194 T C -0.776 173.654 174.700 -0.450 0.000 0.980 194 T CA -0.378 61.545 62.100 -0.295 0.000 1.091 194 T CB 0.377 69.174 68.868 -0.119 0.000 0.936 194 T HN 0.432 nan 8.240 nan 0.000 0.503 195 Y N 1.969 122.344 120.300 0.124 0.000 2.326 195 Y HA 0.609 5.159 4.550 -0.000 0.000 0.331 195 Y C -0.049 176.011 175.900 0.267 0.000 0.962 195 Y CA -1.528 56.707 58.100 0.225 0.000 1.167 195 Y CB 1.398 39.989 38.460 0.219 0.000 1.148 195 Y HN 0.624 nan 8.280 nan 0.000 0.463 196 I N 3.927 124.723 120.570 0.377 0.000 2.466 196 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 196 I C -0.592 175.445 176.117 -0.134 0.000 1.026 196 I CA -0.945 60.430 61.300 0.125 0.000 1.078 196 I CB 1.398 39.422 38.000 0.040 0.000 1.249 196 I HN 0.655 nan 8.210 nan 0.000 0.429 197 c N 2.880 121.166 118.600 -0.523 0.000 2.350 197 c HA 0.583 5.153 4.570 -0.000 0.000 0.348 197 c C -0.145 173.635 174.090 -0.516 0.000 1.260 197 c CA -0.804 54.894 56.329 -1.052 0.000 1.966 197 c CB -0.428 41.239 42.510 -1.404 0.000 2.380 197 c HN 0.794 nan 8.230 nan 0.000 0.535 198 N N 1.869 120.301 118.700 -0.447 0.000 2.469 198 N HA 0.556 5.295 4.740 -0.000 0.000 0.253 198 N C -1.015 174.351 175.510 -0.240 0.000 0.970 198 N CA -0.443 52.454 53.050 -0.254 0.000 0.940 198 N CB 1.700 40.085 38.487 -0.170 0.000 1.128 198 N HN 0.642 nan 8.380 nan 0.000 0.503 199 V N 2.084 121.878 119.914 -0.201 0.000 2.398 199 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 199 V C -0.292 175.726 176.094 -0.127 0.000 1.026 199 V CA -0.755 61.438 62.300 -0.178 0.000 0.868 199 V CB 1.298 33.007 31.823 -0.190 0.000 0.982 199 V HN 0.672 nan 8.190 nan 0.000 0.443 200 N N 1.836 120.471 118.700 -0.109 0.000 2.296 200 N HA 0.442 5.182 4.740 -0.000 0.000 0.294 200 N C -1.062 174.428 175.510 -0.033 0.000 1.033 200 N CA -0.528 52.482 53.050 -0.067 0.000 0.839 200 N CB 1.253 39.700 38.487 -0.067 0.000 1.395 200 N HN 0.769 nan 8.380 nan 0.000 0.479 201 H N 2.228 121.222 119.070 -0.127 0.000 2.541 201 H HA 0.338 4.894 4.556 -0.000 0.000 0.246 201 H C 0.639 175.926 175.328 -0.068 0.000 1.341 201 H CA -0.458 55.516 56.048 -0.123 0.000 1.469 201 H CB 0.537 30.226 29.762 -0.123 0.000 1.472 201 H HN 0.505 nan 8.280 nan 0.000 0.503 202 K N 3.188 123.452 120.400 -0.228 0.000 2.107 202 K HA -0.111 4.208 4.320 -0.000 0.000 0.211 202 K C -0.971 175.455 176.600 -0.290 0.000 1.049 202 K CA 1.976 58.138 56.287 -0.208 0.000 0.927 202 K CB -0.764 31.645 32.500 -0.150 0.000 0.714 202 K HN 0.494 nan 8.250 nan 0.000 0.452 203 P HA -0.171 nan 4.420 nan 0.000 0.216 203 P C 0.809 177.969 177.300 -0.233 0.000 1.154 203 P CA 1.920 64.781 63.100 -0.398 0.000 0.865 203 P CB 0.016 31.391 31.700 -0.541 0.000 0.789 204 S N -3.254 112.305 115.700 -0.236 0.000 2.557 204 S HA 0.116 4.586 4.470 -0.000 0.000 0.223 204 S C 0.517 175.119 174.600 0.003 0.000 0.969 204 S CA -0.380 57.828 58.200 0.013 0.000 0.927 204 S CB -0.960 62.371 63.200 0.218 0.000 0.806 204 S HN 0.024 nan 8.310 nan 0.000 0.489 205 N N 1.235 119.903 118.700 -0.054 0.000 2.740 205 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 205 N C -1.004 174.504 175.510 -0.003 0.000 1.062 205 N CA 1.308 54.338 53.050 -0.033 0.000 0.704 205 N CB -1.895 36.580 38.487 -0.021 0.000 0.968 205 N HN 0.507 nan 8.380 nan 0.000 0.547 206 T N 0.856 115.423 114.554 0.022 0.000 2.829 206 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 206 T C 0.379 175.088 174.700 0.015 0.000 0.999 206 T CA -0.720 61.402 62.100 0.036 0.000 0.983 206 T CB 2.228 71.148 68.868 0.086 0.000 0.968 206 T HN 0.247 nan 8.240 nan 0.000 0.446 207 K N 0.877 121.269 120.400 -0.013 0.000 2.464 207 K HA 0.836 5.156 4.320 -0.000 0.000 0.253 207 K C -1.772 174.797 176.600 -0.052 0.000 0.933 207 K CA -0.913 55.351 56.287 -0.038 0.000 0.801 207 K CB 1.976 34.452 32.500 -0.041 0.000 1.271 207 K HN 0.304 nan 8.250 nan 0.000 0.430 208 V N 1.590 121.456 119.914 -0.079 0.000 2.760 208 V HA 0.341 4.461 4.120 -0.000 0.000 0.309 208 V C -1.387 174.642 176.094 -0.108 0.000 1.077 208 V CA -0.825 61.421 62.300 -0.089 0.000 0.910 208 V CB 2.087 33.844 31.823 -0.110 0.000 1.008 208 V HN 0.850 nan 8.190 nan 0.000 0.424 209 D N 3.222 123.567 120.400 -0.090 0.000 2.492 209 D HA 0.557 5.197 4.640 -0.000 0.000 0.248 209 D C -0.660 175.591 176.300 -0.081 0.000 1.101 209 D CA -0.536 53.407 54.000 -0.096 0.000 0.840 209 D CB 2.496 43.256 40.800 -0.067 0.000 1.209 209 D HN 0.427 nan 8.370 nan 0.000 0.524 210 K N 1.627 121.968 120.400 -0.098 0.000 2.507 210 K HA 0.251 4.570 4.320 -0.000 0.000 0.252 210 K C -0.875 175.719 176.600 -0.010 0.000 0.943 210 K CA -0.748 55.507 56.287 -0.053 0.000 0.808 210 K CB 1.455 33.915 32.500 -0.066 0.000 1.142 210 K HN 0.108 nan 8.250 nan 0.000 0.426 211 K N 3.531 123.951 120.400 0.033 0.000 2.297 211 K HA 0.306 4.626 4.320 -0.000 0.000 0.286 211 K C -1.029 175.648 176.600 0.127 0.000 1.053 211 K CA -0.581 55.757 56.287 0.085 0.000 0.940 211 K CB 0.772 33.311 32.500 0.065 0.000 1.019 211 K HN 0.391 nan 8.250 nan 0.000 0.475 212 V N 5.914 125.955 119.914 0.212 0.000 2.347 212 V HA 0.243 4.363 4.120 -0.000 0.000 0.280 212 V C -0.295 175.931 176.094 0.219 0.000 1.021 212 V CA -0.493 61.943 62.300 0.227 0.000 0.847 212 V CB 0.874 32.890 31.823 0.321 0.000 0.990 212 V HN 0.949 nan 8.190 nan 0.000 0.444 213 E N 5.224 125.518 120.200 0.157 0.000 2.433 213 E HA 0.681 5.031 4.350 -0.000 0.000 0.273 213 E C -3.064 173.599 176.600 0.104 0.000 0.950 213 E CA -2.597 53.885 56.400 0.137 0.000 0.796 213 E CB 1.718 31.482 29.700 0.106 0.000 1.330 213 E HN 0.314 nan 8.360 nan 0.000 0.455 214 P HA -0.005 nan 4.420 nan 0.000 0.266 214 P C -0.829 176.506 177.300 0.058 0.000 1.195 214 P CA -0.025 63.115 63.100 0.066 0.000 0.768 214 P CB 0.500 32.234 31.700 0.057 0.000 0.838 215 K N 1.875 122.305 120.400 0.050 0.000 2.154 215 K HA 0.281 4.601 4.320 -0.000 0.000 0.264 215 K C 0.114 176.735 176.600 0.035 0.000 1.008 215 K CA -0.317 55.996 56.287 0.044 0.000 0.937 215 K CB 0.451 32.975 32.500 0.039 0.000 1.002 215 K HN 0.413 nan 8.250 nan 0.000 0.469 216 S N 0.000 115.719 115.700 0.032 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.216 58.200 0.026 0.000 1.107 216 S CB 0.000 63.215 63.200 0.025 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517