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 1k0m_1_B DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQRLFMVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGELP FLLYGTEVHT DTNKIEEFLE AVLCPPRYPK LAALNPESNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPLPEGVDET DATA SEQUENCE SAEDEGVSQR KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VHRYLSNAYA REEFASTCPD DEEIELAYEQ VAKALK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.195 177.300 -0.175 0.000 1.155 6 P CA 0.000 63.013 63.100 -0.144 0.000 0.800 6 P CB 0.000 31.556 31.700 -0.240 0.000 0.726 7 Q N 0.237 119.950 119.800 -0.144 0.000 2.263 7 Q HA 0.390 4.727 4.340 -0.005 0.000 0.289 7 Q C -0.208 175.706 176.000 -0.143 0.000 1.061 7 Q CA 0.422 56.165 55.803 -0.101 0.000 0.927 7 Q CB 0.455 29.166 28.738 -0.045 0.000 1.154 7 Q HN 0.285 nan 8.270 nan 0.000 0.378 8 V N 3.155 123.041 119.914 -0.047 0.000 2.525 8 V HA 0.388 4.505 4.120 -0.005 0.000 0.299 8 V C -0.262 175.875 176.094 0.072 0.000 1.034 8 V CA -0.715 61.608 62.300 0.038 0.000 0.863 8 V CB 1.899 33.775 31.823 0.088 0.000 0.999 8 V HN 0.848 nan 8.190 nan 0.000 0.423 9 E N 4.809 125.058 120.200 0.082 0.000 2.290 9 E HA 0.671 5.019 4.350 -0.005 0.000 0.274 9 E C -1.848 174.708 176.600 -0.074 0.000 0.889 9 E CA -0.982 55.391 56.400 -0.045 0.000 0.760 9 E CB 2.812 32.435 29.700 -0.129 0.000 1.206 9 E HN 0.442 nan 8.360 nan 0.000 0.419 10 L N 3.536 124.631 121.223 -0.214 0.000 2.296 10 L HA 0.548 4.885 4.340 -0.005 0.000 0.286 10 L C -1.785 174.806 176.870 -0.465 0.000 1.023 10 L CA -0.354 54.360 54.840 -0.210 0.000 0.812 10 L CB 0.696 42.656 42.059 -0.165 0.000 1.223 10 L HN 0.607 nan 8.230 nan 0.000 0.421 11 F N 5.422 125.103 119.950 -0.449 0.000 2.444 11 F HA 0.649 5.174 4.527 -0.004 0.000 0.342 11 F C 0.134 175.738 175.800 -0.327 0.000 1.121 11 F CA -0.601 57.075 58.000 -0.540 0.000 0.997 11 F CB 1.828 40.078 39.000 -1.251 0.000 1.130 11 F HN 0.415 nan 8.300 nan 0.000 0.454 12 V N 0.272 120.165 119.914 -0.035 0.000 3.102 12 V HA 0.562 4.679 4.120 -0.005 0.000 0.312 12 V C -0.645 175.497 176.094 0.080 0.000 1.135 12 V CA -1.434 60.889 62.300 0.038 0.000 1.022 12 V CB 1.846 33.687 31.823 0.029 0.000 1.056 12 V HN 0.687 nan 8.190 nan 0.000 0.436 13 K N 1.791 122.257 120.400 0.111 0.000 2.412 13 K HA 0.593 4.910 4.320 -0.005 0.000 0.281 13 K C 0.248 176.907 176.600 0.097 0.000 1.027 13 K CA 0.315 56.669 56.287 0.113 0.000 0.989 13 K CB 0.865 33.441 32.500 0.127 0.000 0.935 13 K HN 1.187 nan 8.250 nan 0.000 0.475 14 A N 3.390 126.262 122.820 0.087 0.000 2.332 14 A HA 0.467 4.785 4.320 -0.005 0.000 0.258 14 A C 0.502 178.134 177.584 0.079 0.000 1.087 14 A CA -0.017 52.066 52.037 0.076 0.000 0.802 14 A CB 0.803 19.842 19.000 0.066 0.000 1.042 14 A HN 0.912 nan 8.150 nan 0.000 0.489 15 G N -0.592 108.254 108.800 0.076 0.000 2.531 15 G HA2 0.366 4.324 3.960 -0.005 0.000 0.253 15 G HA3 0.366 4.324 3.960 -0.005 0.000 0.253 15 G C 1.327 176.266 174.900 0.065 0.000 1.439 15 G CA 0.535 45.681 45.100 0.077 0.000 1.056 15 G HN 1.402 nan 8.290 nan 0.000 0.555 16 S N -0.311 115.427 115.700 0.064 0.000 2.419 16 S HA -0.166 4.302 4.470 -0.005 0.000 0.233 16 S C 1.479 176.107 174.600 0.047 0.000 1.016 16 S CA 1.978 60.211 58.200 0.056 0.000 0.974 16 S CB -0.263 62.971 63.200 0.057 0.000 0.786 16 S HN 0.627 nan 8.310 nan 0.000 0.492 17 D N 0.084 120.511 120.400 0.045 0.000 2.339 17 D HA 0.260 4.898 4.640 -0.005 0.000 0.217 17 D C 1.396 177.718 176.300 0.038 0.000 1.050 17 D CA 0.532 54.554 54.000 0.038 0.000 0.856 17 D CB -0.586 40.235 40.800 0.035 0.000 0.922 17 D HN 0.596 nan 8.370 nan 0.000 0.518 18 G N -0.526 108.300 108.800 0.043 0.000 2.179 18 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.260 18 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.260 18 G C 0.876 175.801 174.900 0.043 0.000 0.977 18 G CA 0.461 45.587 45.100 0.044 0.000 0.641 18 G HN 0.910 nan 8.290 nan 0.000 0.533 19 A N -0.422 122.422 122.820 0.040 0.000 1.853 19 A HA 0.594 4.911 4.320 -0.005 0.000 0.204 19 A C 1.202 178.807 177.584 0.036 0.000 1.724 19 A CA 1.379 53.437 52.037 0.034 0.000 1.105 19 A CB 0.087 19.102 19.000 0.026 0.000 1.101 19 A HN 0.982 nan 8.150 nan 0.000 0.495 20 K N 0.705 121.131 120.400 0.043 0.000 2.230 20 K HA 0.424 4.742 4.320 -0.005 0.000 0.253 20 K C -0.605 176.034 176.600 0.065 0.000 1.008 20 K CA -0.332 55.985 56.287 0.051 0.000 0.910 20 K CB 0.561 33.092 32.500 0.051 0.000 0.994 20 K HN 0.268 nan 8.250 nan 0.000 0.495 21 I N 1.612 122.230 120.570 0.080 0.000 2.618 21 I HA 0.031 4.199 4.170 -0.005 0.000 0.284 21 I C 0.978 177.157 176.117 0.104 0.000 1.146 21 I CA 0.102 61.464 61.300 0.102 0.000 1.425 21 I CB 0.662 38.748 38.000 0.145 0.000 1.383 21 I HN 0.798 nan 8.210 nan 0.000 0.562 22 G N 4.938 113.804 108.800 0.110 0.000 2.535 22 G HA2 0.106 4.063 3.960 -0.005 0.000 0.303 22 G HA3 0.106 4.063 3.960 -0.005 0.000 0.303 22 G C -0.353 174.629 174.900 0.137 0.000 1.237 22 G CA -0.679 44.490 45.100 0.116 0.000 0.986 22 G HN 0.730 nan 8.290 nan 0.000 0.494 23 N N -1.168 117.623 118.700 0.151 0.000 2.452 23 N HA 0.164 4.901 4.740 -0.005 0.000 0.266 23 N C -1.217 174.399 175.510 0.176 0.000 1.209 23 N CA 0.287 53.446 53.050 0.182 0.000 0.929 23 N CB 0.552 39.175 38.487 0.227 0.000 1.063 23 N HN 0.415 nan 8.380 nan 0.000 0.472 24 C N 7.301 126.696 119.300 0.159 0.000 3.101 24 C HA 0.228 4.685 4.460 -0.005 0.000 0.401 24 C C -1.981 173.028 174.990 0.032 0.000 1.075 24 C CA -1.001 58.105 59.018 0.148 0.000 1.281 24 C CB 1.134 28.991 27.740 0.195 0.000 1.667 24 C HN 0.646 nan 8.230 nan 0.000 0.517 25 P HA 0.020 nan 4.420 nan 0.000 0.226 25 P C 1.193 178.233 177.300 -0.433 0.000 1.153 25 P CA 1.183 64.061 63.100 -0.371 0.000 0.777 25 P CB 0.017 31.345 31.700 -0.621 0.000 0.794 26 F N 0.599 120.578 119.950 0.049 0.000 2.187 26 F HA -0.025 4.500 4.527 -0.004 0.000 0.295 26 F C 2.643 178.490 175.800 0.078 0.000 1.091 26 F CA 0.988 59.020 58.000 0.052 0.000 1.308 26 F CB -1.539 37.494 39.000 0.054 0.000 1.030 26 F HN -0.140 nan 8.300 nan 0.000 0.487 27 S N -0.058 115.788 115.700 0.243 0.000 2.359 27 S HA -0.323 4.144 4.470 -0.005 0.000 0.223 27 S C 2.048 176.773 174.600 0.210 0.000 1.039 27 S CA 1.730 60.049 58.200 0.198 0.000 1.042 27 S CB -0.636 62.673 63.200 0.182 0.000 0.915 27 S HN 0.448 nan 8.310 nan 0.000 0.439 28 Q N 1.061 120.961 119.800 0.167 0.000 2.096 28 Q HA -0.176 4.161 4.340 -0.005 0.000 0.204 28 Q C 2.385 178.463 176.000 0.131 0.000 0.982 28 Q CA 1.381 57.278 55.803 0.157 0.000 0.850 28 Q CB -0.123 28.653 28.738 0.064 0.000 0.901 28 Q HN 0.465 nan 8.270 nan 0.000 0.422 29 R N 0.086 120.633 120.500 0.078 0.000 2.083 29 R HA -0.173 4.164 4.340 -0.005 0.000 0.237 29 R C 2.211 178.567 176.300 0.094 0.000 1.137 29 R CA 1.666 57.802 56.100 0.060 0.000 0.951 29 R CB -0.337 29.993 30.300 0.049 0.000 0.851 29 R HN 0.351 nan 8.270 nan 0.000 0.434 30 L N -0.269 121.030 121.223 0.127 0.000 2.109 30 L HA -0.120 4.218 4.340 -0.005 0.000 0.207 30 L C 2.463 179.408 176.870 0.127 0.000 1.086 30 L CA 1.101 55.997 54.840 0.094 0.000 0.760 30 L CB -0.496 41.613 42.059 0.084 0.000 0.910 30 L HN 0.273 nan 8.230 nan 0.000 0.437 31 F N 0.580 120.546 119.950 0.027 0.000 2.095 31 F HA -0.310 4.214 4.527 -0.004 0.000 0.298 31 F C 2.622 178.498 175.800 0.127 0.000 1.104 31 F CA 1.237 59.292 58.000 0.091 0.000 1.232 31 F CB 0.085 39.184 39.000 0.165 0.000 0.987 31 F HN -0.002 nan 8.300 nan 0.000 0.475 32 M N -0.300 119.447 119.600 0.246 0.000 2.117 32 M HA -0.229 4.248 4.480 -0.005 0.000 0.262 32 M C 1.984 178.338 176.300 0.091 0.000 1.065 32 M CA 1.368 56.727 55.300 0.099 0.000 1.114 32 M CB -0.542 32.049 32.600 -0.015 0.000 1.361 32 M HN 0.062 nan 8.290 nan 0.000 0.408 33 V N 0.875 120.817 119.914 0.046 0.000 2.287 33 V HA -0.275 3.842 4.120 -0.005 0.000 0.248 33 V C 2.287 178.358 176.094 -0.040 0.000 1.053 33 V CA 1.775 64.069 62.300 -0.010 0.000 1.027 33 V CB -0.662 31.141 31.823 -0.034 0.000 0.646 33 V HN 0.454 nan 8.190 nan 0.000 0.447 34 L N -1.451 119.691 121.223 -0.135 0.000 2.083 34 L HA -0.200 4.137 4.340 -0.005 0.000 0.209 34 L C 2.422 179.221 176.870 -0.119 0.000 1.083 34 L CA 1.751 56.348 54.840 -0.404 0.000 0.752 34 L CB -0.574 40.802 42.059 -1.138 0.000 0.899 34 L HN 0.503 nan 8.230 nan 0.000 0.433 35 W N 0.908 122.205 121.300 -0.005 0.000 2.379 35 W HA -0.150 4.507 4.660 -0.004 0.000 0.307 35 W C 2.187 178.772 176.519 0.109 0.000 1.200 35 W CA 1.301 58.794 57.345 0.246 0.000 1.297 35 W CB -0.453 29.156 29.460 0.248 0.000 1.140 35 W HN 0.077 nan 8.180 nan 0.000 0.507 36 L N 0.782 122.179 121.223 0.291 0.000 2.201 36 L HA -0.188 4.149 4.340 -0.005 0.000 0.212 36 L C 2.474 179.427 176.870 0.137 0.000 1.105 36 L CA 0.938 55.861 54.840 0.139 0.000 0.775 36 L CB -0.732 41.335 42.059 0.012 0.000 0.913 36 L HN -0.273 nan 8.230 nan 0.000 0.440 37 K N 0.286 120.753 120.400 0.112 0.000 2.217 37 K HA 0.011 4.328 4.320 -0.005 0.000 0.202 37 K C 1.524 178.258 176.600 0.224 0.000 1.051 37 K CA 0.974 57.321 56.287 0.100 0.000 0.952 37 K CB -0.336 32.122 32.500 -0.070 0.000 0.736 37 K HN 0.390 nan 8.250 nan 0.000 0.453 38 G N 1.153 110.100 108.800 0.244 0.000 2.143 38 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.249 38 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.249 38 G C 0.220 175.289 174.900 0.282 0.000 0.981 38 G CA 0.432 45.694 45.100 0.270 0.000 0.665 38 G HN 0.240 nan 8.290 nan 0.000 0.528 39 V N 0.846 120.901 119.914 0.234 0.000 3.003 39 V HA 0.623 4.741 4.120 -0.005 0.000 0.305 39 V C 1.007 177.259 176.094 0.264 0.000 1.078 39 V CA 0.673 63.100 62.300 0.212 0.000 1.083 39 V CB 1.266 33.075 31.823 -0.023 0.000 1.039 39 V HN 0.369 nan 8.190 nan 0.000 0.481 40 T N 7.699 122.370 114.554 0.194 0.000 2.794 40 T HA 0.548 4.895 4.350 -0.005 0.000 0.296 40 T C -0.599 174.219 174.700 0.196 0.000 0.949 40 T CA 0.292 62.468 62.100 0.127 0.000 1.101 40 T CB -0.101 68.797 68.868 0.050 0.000 0.905 40 T HN 0.636 nan 8.240 nan 0.000 0.516 41 F N 0.722 120.616 119.950 -0.093 0.000 2.713 41 F HA 0.677 5.201 4.527 -0.005 0.000 0.311 41 F C -1.152 174.546 175.800 -0.169 0.000 1.141 41 F CA -1.426 56.504 58.000 -0.117 0.000 0.939 41 F CB 1.479 40.416 39.000 -0.105 0.000 1.325 41 F HN 0.205 nan 8.300 nan 0.000 0.453 42 N N 0.946 119.568 118.700 -0.131 0.000 2.319 42 N HA 0.652 5.389 4.740 -0.005 0.000 0.305 42 N C -1.546 173.800 175.510 -0.274 0.000 1.103 42 N CA -0.655 52.221 53.050 -0.290 0.000 0.815 42 N CB 2.664 41.014 38.487 -0.228 0.000 1.288 42 N HN 0.525 nan 8.380 nan 0.000 0.493 43 V N 0.839 120.519 119.914 -0.390 0.000 2.495 43 V HA 0.517 4.634 4.120 -0.005 0.000 0.298 43 V C -0.103 175.748 176.094 -0.405 0.000 1.031 43 V CA -0.416 61.622 62.300 -0.438 0.000 0.871 43 V CB 1.865 33.330 31.823 -0.596 0.000 0.988 43 V HN 0.637 nan 8.190 nan 0.000 0.432 44 T N 2.770 117.031 114.554 -0.489 0.000 2.848 44 T HA 0.524 4.871 4.350 -0.005 0.000 0.285 44 T C -0.001 174.572 174.700 -0.212 0.000 0.995 44 T CA -0.482 61.388 62.100 -0.384 0.000 0.970 44 T CB 1.609 70.110 68.868 -0.611 0.000 0.976 44 T HN 0.906 nan 8.240 nan 0.000 0.441 45 T N 0.050 114.555 114.554 -0.080 0.000 2.922 45 T HA 0.726 5.073 4.350 -0.005 0.000 0.285 45 T C -0.340 174.400 174.700 0.067 0.000 1.005 45 T CA -0.674 61.428 62.100 0.003 0.000 1.061 45 T CB 0.968 69.847 68.868 0.018 0.000 1.007 45 T HN 0.288 nan 8.240 nan 0.000 0.502 46 V N 2.680 122.653 119.914 0.099 0.000 2.483 46 V HA 0.362 4.479 4.120 -0.005 0.000 0.297 46 V C -0.477 175.678 176.094 0.101 0.000 1.027 46 V CA -0.919 61.459 62.300 0.130 0.000 0.855 46 V CB 1.567 33.501 31.823 0.185 0.000 0.995 46 V HN 1.035 nan 8.190 nan 0.000 0.424 47 D N 3.481 123.932 120.400 0.086 0.000 2.339 47 D HA 0.127 4.764 4.640 -0.005 0.000 0.241 47 D C 1.479 177.820 176.300 0.070 0.000 1.183 47 D CA 0.151 54.193 54.000 0.070 0.000 0.859 47 D CB 1.895 42.730 40.800 0.057 0.000 1.067 47 D HN 0.715 nan 8.370 nan 0.000 0.484 48 T N 1.461 116.056 114.554 0.069 0.000 2.977 48 T HA -0.106 4.242 4.350 -0.005 0.000 0.271 48 T C 1.354 176.081 174.700 0.045 0.000 1.105 48 T CA 0.725 62.862 62.100 0.062 0.000 1.116 48 T CB 0.097 69.001 68.868 0.061 0.000 0.878 48 T HN 0.219 nan 8.240 nan 0.000 0.509 49 K N 0.698 121.123 120.400 0.042 0.000 2.426 49 K HA 0.185 4.502 4.320 -0.005 0.000 0.193 49 K C 1.043 177.661 176.600 0.030 0.000 1.028 49 K CA 0.103 56.409 56.287 0.032 0.000 1.047 49 K CB 0.358 32.876 32.500 0.029 0.000 0.821 49 K HN 0.336 nan 8.250 nan 0.000 0.513 50 R N 1.212 121.734 120.500 0.037 0.000 2.924 50 R HA 0.132 4.469 4.340 -0.005 0.000 0.233 50 R C -1.105 175.222 176.300 0.044 0.000 1.685 50 R CA -0.158 55.963 56.100 0.035 0.000 1.462 50 R CB 0.448 30.767 30.300 0.032 0.000 1.542 50 R HN -0.041 nan 8.270 nan 0.000 0.667 51 R N 0.856 121.383 120.500 0.044 0.000 2.539 51 R HA 0.147 4.484 4.340 -0.005 0.000 0.275 51 R C 0.548 176.877 176.300 0.049 0.000 1.077 51 R CA 0.063 56.197 56.100 0.057 0.000 1.097 51 R CB 0.996 31.327 30.300 0.052 0.000 1.018 51 R HN 0.415 nan 8.270 nan 0.000 0.483 52 T N -1.518 113.074 114.554 0.064 0.000 2.813 52 T HA 0.042 4.389 4.350 -0.005 0.000 0.297 52 T C 1.128 175.850 174.700 0.037 0.000 1.036 52 T CA -0.636 61.497 62.100 0.054 0.000 1.044 52 T CB 0.932 69.845 68.868 0.075 0.000 0.993 52 T HN 0.555 nan 8.240 nan 0.000 0.535 53 E N 0.627 120.844 120.200 0.027 0.000 2.085 53 E HA -0.146 4.201 4.350 -0.005 0.000 0.194 53 E C 2.260 178.865 176.600 0.009 0.000 0.994 53 E CA 1.661 58.069 56.400 0.013 0.000 0.801 53 E CB -0.453 29.254 29.700 0.012 0.000 0.743 53 E HN 0.750 nan 8.360 nan 0.000 0.453 54 T N 0.809 115.380 114.554 0.028 0.000 2.684 54 T HA -0.145 4.203 4.350 -0.005 0.000 0.267 54 T C 2.073 176.770 174.700 -0.004 0.000 1.036 54 T CA 1.222 63.340 62.100 0.029 0.000 1.148 54 T CB -0.199 68.715 68.868 0.075 0.000 0.863 54 T HN -0.015 nan 8.240 nan 0.000 0.436 55 V N 1.363 121.287 119.914 0.016 0.000 2.427 55 V HA -0.170 3.947 4.120 -0.005 0.000 0.248 55 V C 2.560 178.603 176.094 -0.085 0.000 1.051 55 V CA 1.568 63.855 62.300 -0.021 0.000 1.048 55 V CB -0.645 31.231 31.823 0.088 0.000 0.666 55 V HN 0.524 nan 8.190 nan 0.000 0.456 56 Q N -0.248 119.523 119.800 -0.048 0.000 2.170 56 Q HA -0.257 4.081 4.340 -0.005 0.000 0.203 56 Q C 2.307 178.248 176.000 -0.098 0.000 0.976 56 Q CA 1.748 57.510 55.803 -0.067 0.000 0.858 56 Q CB -0.152 28.565 28.738 -0.035 0.000 0.907 56 Q HN 0.601 nan 8.270 nan 0.000 0.433 57 K N 0.696 121.043 120.400 -0.089 0.000 2.098 57 K HA -0.041 4.276 4.320 -0.005 0.000 0.203 57 K C 1.929 178.443 176.600 -0.143 0.000 1.051 57 K CA 0.425 56.656 56.287 -0.093 0.000 0.957 57 K CB 0.128 32.593 32.500 -0.058 0.000 0.738 57 K HN 0.117 nan 8.250 nan 0.000 0.447 58 L N 0.115 121.230 121.223 -0.179 0.000 2.093 58 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 58 L C 1.337 177.935 176.870 -0.453 0.000 1.085 58 L CA 0.391 55.077 54.840 -0.256 0.000 0.755 58 L CB 0.036 41.950 42.059 -0.242 0.000 0.904 58 L HN 0.274 nan 8.230 nan 0.000 0.435 59 C N 0.652 119.609 119.300 -0.572 0.000 3.003 59 C HA 0.360 4.817 4.460 -0.005 0.000 0.241 59 C C -1.155 173.619 174.990 -0.359 0.000 1.224 59 C CA -1.495 57.114 59.018 -0.683 0.000 1.560 59 C CB -0.213 26.724 27.740 -1.337 0.000 1.768 59 C HN 0.093 nan 8.230 nan 0.000 0.440 60 P HA 0.010 nan 4.420 nan 0.000 0.218 60 P C 1.496 178.718 177.300 -0.129 0.000 1.149 60 P CA 1.496 64.502 63.100 -0.157 0.000 0.817 60 P CB 0.123 31.747 31.700 -0.127 0.000 0.785 61 G N -1.675 107.040 108.800 -0.141 0.000 2.880 61 G HA2 0.248 4.205 3.960 -0.005 0.000 0.209 61 G HA3 0.248 4.205 3.960 -0.005 0.000 0.209 61 G C 1.115 175.965 174.900 -0.083 0.000 1.157 61 G CA 0.464 45.504 45.100 -0.100 0.000 0.779 61 G HN 0.410 nan 8.290 nan 0.000 0.539 62 G N -0.196 108.541 108.800 -0.104 0.000 2.157 62 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.248 62 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.248 62 G C 0.119 175.015 174.900 -0.007 0.000 0.979 62 G CA 0.208 45.280 45.100 -0.048 0.000 0.650 62 G HN 0.536 nan 8.290 nan 0.000 0.529 63 E N -0.426 119.755 120.200 -0.032 0.000 2.437 63 E HA 0.619 4.966 4.350 -0.005 0.000 0.263 63 E C 0.532 177.229 176.600 0.162 0.000 1.030 63 E CA 0.516 56.934 56.400 0.031 0.000 0.934 63 E CB 0.720 30.421 29.700 0.002 0.000 0.943 63 E HN 0.421 nan 8.360 nan 0.000 0.444 64 L N 2.984 124.310 121.223 0.172 0.000 2.513 64 L HA 0.395 4.733 4.340 -0.005 0.000 0.261 64 L C -2.282 174.689 176.870 0.168 0.000 0.945 64 L CA -2.017 52.963 54.840 0.233 0.000 0.848 64 L CB 2.136 44.315 42.059 0.200 0.000 1.334 64 L HN 0.545 nan 8.230 nan 0.000 0.407 65 P HA 0.368 nan 4.420 nan 0.000 0.274 65 P C -1.308 176.148 177.300 0.260 0.000 1.256 65 P CA -0.100 63.106 63.100 0.177 0.000 0.795 65 P CB 0.715 32.500 31.700 0.142 0.000 1.038 66 F N -1.123 118.916 119.950 0.148 0.000 2.626 66 F HA 0.701 5.225 4.527 -0.004 0.000 0.311 66 F C -1.909 174.023 175.800 0.219 0.000 1.088 66 F CA -1.550 56.528 58.000 0.130 0.000 0.949 66 F CB 1.054 40.080 39.000 0.044 0.000 1.322 66 F HN 0.180 nan 8.300 nan 0.000 0.461 67 L N 3.027 124.477 121.223 0.378 0.000 2.362 67 L HA 0.721 5.059 4.340 -0.005 0.000 0.275 67 L C -1.759 175.361 176.870 0.417 0.000 0.998 67 L CA -0.908 54.110 54.840 0.296 0.000 0.820 67 L CB 1.779 43.940 42.059 0.170 0.000 1.270 67 L HN 0.853 nan 8.230 nan 0.000 0.415 68 L N 5.395 126.865 121.223 0.411 0.000 2.265 68 L HA 0.450 4.788 4.340 -0.005 0.000 0.289 68 L C -1.724 175.339 176.870 0.323 0.000 1.033 68 L CA -0.033 55.032 54.840 0.375 0.000 0.814 68 L CB 0.923 43.225 42.059 0.405 0.000 1.203 68 L HN 0.643 nan 8.230 nan 0.000 0.423 69 Y N 6.174 126.588 120.300 0.191 0.000 2.376 69 Y HA 0.595 5.143 4.550 -0.005 0.000 0.326 69 Y C 0.871 176.865 175.900 0.157 0.000 0.970 69 Y CA 0.424 58.622 58.100 0.163 0.000 1.248 69 Y CB 1.070 39.637 38.460 0.179 0.000 1.117 69 Y HN 0.956 nan 8.280 nan 0.000 0.476 70 G N 3.317 112.040 108.800 -0.128 0.000 2.574 70 G HA2 -0.422 3.535 3.960 -0.005 0.000 0.301 70 G HA3 -0.422 3.535 3.960 -0.005 0.000 0.301 70 G C 0.897 175.829 174.900 0.052 0.000 1.166 70 G CA 0.896 45.970 45.100 -0.042 0.000 0.971 70 G HN 1.144 nan 8.290 nan 0.000 0.542 71 T N -0.970 113.629 114.554 0.076 0.000 3.054 71 T HA 0.498 4.845 4.350 -0.005 0.000 0.255 71 T C 0.537 175.285 174.700 0.080 0.000 1.035 71 T CA 1.105 63.248 62.100 0.071 0.000 0.941 71 T CB 0.467 69.362 68.868 0.044 0.000 1.026 71 T HN 0.639 nan 8.240 nan 0.000 0.533 72 E N 1.207 121.481 120.200 0.124 0.000 2.175 72 E HA 0.530 4.877 4.350 -0.005 0.000 0.278 72 E C -1.095 175.587 176.600 0.137 0.000 0.969 72 E CA -0.780 55.666 56.400 0.078 0.000 0.796 72 E CB 2.289 32.025 29.700 0.059 0.000 1.104 72 E HN 0.062 nan 8.360 nan 0.000 0.395 73 V N 4.246 124.171 119.914 0.019 0.000 2.439 73 V HA 0.171 4.288 4.120 -0.005 0.000 0.282 73 V C -0.180 175.870 176.094 -0.074 0.000 1.039 73 V CA -0.487 61.854 62.300 0.069 0.000 0.913 73 V CB 0.831 32.629 31.823 -0.042 0.000 0.983 73 V HN 0.648 nan 8.190 nan 0.000 0.460 74 H N 2.687 121.755 119.070 -0.004 0.000 2.489 74 H HA 0.555 5.109 4.556 -0.004 0.000 0.343 74 H C -0.046 175.303 175.328 0.036 0.000 1.086 74 H CA -0.429 55.584 56.048 -0.057 0.000 1.198 74 H CB 2.347 32.020 29.762 -0.149 0.000 1.490 74 H HN 0.752 nan 8.280 nan 0.000 0.504 75 T N -0.177 114.428 114.554 0.086 0.000 2.940 75 T HA 0.254 4.601 4.350 -0.005 0.000 0.288 75 T C -0.222 174.512 174.700 0.058 0.000 1.045 75 T CA -0.957 61.191 62.100 0.081 0.000 1.018 75 T CB 2.264 71.133 68.868 0.003 0.000 1.151 75 T HN 0.757 nan 8.240 nan 0.000 0.529 76 D N -0.127 120.298 120.400 0.042 0.000 4.874 76 D HA -0.142 4.495 4.640 -0.005 0.000 0.228 76 D C 0.780 177.103 176.300 0.038 0.000 1.423 76 D CA 0.655 54.662 54.000 0.013 0.000 1.130 76 D CB -0.399 40.402 40.800 0.002 0.000 0.564 76 D HN 0.739 nan 8.370 nan 0.000 0.272 77 T N 3.372 117.939 114.554 0.021 0.000 2.653 77 T HA -0.182 4.165 4.350 -0.005 0.000 0.268 77 T C 1.665 176.408 174.700 0.072 0.000 1.035 77 T CA 1.649 63.789 62.100 0.068 0.000 1.154 77 T CB -0.117 68.804 68.868 0.089 0.000 0.862 77 T HN 0.429 nan 8.240 nan 0.000 0.441 78 N N 0.837 119.566 118.700 0.048 0.000 2.142 78 N HA -0.026 4.711 4.740 -0.005 0.000 0.186 78 N C 1.894 177.437 175.510 0.055 0.000 1.023 78 N CA 1.005 54.086 53.050 0.052 0.000 0.852 78 N CB -0.172 38.337 38.487 0.035 0.000 0.998 78 N HN 0.442 nan 8.380 nan 0.000 0.424 79 K N 0.641 121.074 120.400 0.055 0.000 2.097 79 K HA 0.047 4.364 4.320 -0.005 0.000 0.205 79 K C 2.101 178.769 176.600 0.112 0.000 1.050 79 K CA 0.618 56.950 56.287 0.075 0.000 0.938 79 K CB -0.039 32.497 32.500 0.061 0.000 0.718 79 K HN 0.130 nan 8.250 nan 0.000 0.442 80 I N 0.965 121.596 120.570 0.102 0.000 2.179 80 I HA -0.283 3.885 4.170 -0.005 0.000 0.242 80 I C 2.556 178.730 176.117 0.094 0.000 1.088 80 I CA 1.306 62.669 61.300 0.104 0.000 1.357 80 I CB -0.221 37.834 38.000 0.091 0.000 1.051 80 I HN 0.258 nan 8.210 nan 0.000 0.409 81 E N 1.119 121.357 120.200 0.064 0.000 2.058 81 E HA -0.280 4.067 4.350 -0.005 0.000 0.194 81 E C 2.045 178.651 176.600 0.011 0.000 0.997 81 E CA 1.614 58.031 56.400 0.028 0.000 0.801 81 E CB 0.037 29.759 29.700 0.035 0.000 0.746 81 E HN 0.473 nan 8.360 nan 0.000 0.450 82 E N -0.274 119.950 120.200 0.040 0.000 2.058 82 E HA -0.208 4.139 4.350 -0.005 0.000 0.194 82 E C 1.841 178.452 176.600 0.018 0.000 0.997 82 E CA 1.369 57.787 56.400 0.030 0.000 0.801 82 E CB -0.294 29.440 29.700 0.056 0.000 0.746 82 E HN 0.305 nan 8.360 nan 0.000 0.450 83 F N 1.370 121.268 119.950 -0.086 0.000 2.069 83 F HA -0.207 4.317 4.527 -0.005 0.000 0.298 83 F C 1.844 177.510 175.800 -0.225 0.000 1.113 83 F CA 1.434 59.344 58.000 -0.150 0.000 1.214 83 F CB -0.252 38.627 39.000 -0.201 0.000 0.978 83 F HN -0.078 nan 8.300 nan 0.000 0.474 84 L N 0.049 121.053 121.223 -0.365 0.000 2.046 84 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 84 L C 2.473 179.120 176.870 -0.371 0.000 1.077 84 L CA 1.786 56.337 54.840 -0.481 0.000 0.747 84 L CB -0.850 41.059 42.059 -0.250 0.000 0.896 84 L HN 0.204 nan 8.230 nan 0.000 0.432 85 E N 0.627 120.695 120.200 -0.220 0.000 2.077 85 E HA -0.198 4.150 4.350 -0.005 0.000 0.193 85 E C 2.093 178.599 176.600 -0.156 0.000 0.989 85 E CA 1.549 57.861 56.400 -0.146 0.000 0.800 85 E CB -0.068 29.585 29.700 -0.078 0.000 0.746 85 E HN 0.364 nan 8.360 nan 0.000 0.452 86 A N 0.014 122.720 122.820 -0.189 0.000 1.929 86 A HA -0.045 4.272 4.320 -0.005 0.000 0.216 86 A C 2.431 179.887 177.584 -0.212 0.000 1.176 86 A CA 1.455 53.398 52.037 -0.158 0.000 0.628 86 A CB -0.579 18.351 19.000 -0.116 0.000 0.816 86 A HN 0.261 nan 8.150 nan 0.000 0.444 87 V N -0.541 119.124 119.914 -0.415 0.000 2.825 87 V HA 0.239 4.357 4.120 -0.005 0.000 0.246 87 V C 0.644 176.583 176.094 -0.259 0.000 1.068 87 V CA 0.617 62.668 62.300 -0.415 0.000 1.088 87 V CB -0.088 31.213 31.823 -0.870 0.000 0.733 87 V HN 0.422 nan 8.190 nan 0.000 0.468 88 L N 2.510 123.539 121.223 -0.323 0.000 2.449 88 L HA 0.356 4.693 4.340 -0.005 0.000 0.255 88 L C -0.040 176.845 176.870 0.024 0.000 1.167 88 L CA -0.444 54.227 54.840 -0.281 0.000 1.090 88 L CB -0.060 41.612 42.059 -0.646 0.000 1.385 88 L HN 0.478 nan 8.230 nan 0.000 0.411 89 C N -0.294 119.101 119.300 0.158 0.000 2.871 89 C HA 0.829 5.286 4.460 -0.005 0.000 0.351 89 C C -2.541 172.523 174.990 0.124 0.000 1.338 89 C CA -2.539 56.540 59.018 0.102 0.000 1.686 89 C CB 1.721 29.476 27.740 0.025 0.000 2.135 89 C HN 0.265 nan 8.230 nan 0.000 0.476 90 P HA 0.245 nan 4.420 nan 0.000 0.272 90 P C -1.586 175.723 177.300 0.016 0.000 1.230 90 P CA -0.585 62.533 63.100 0.030 0.000 0.788 90 P CB 0.151 31.863 31.700 0.020 0.000 0.949 91 P HA -0.009 nan 4.420 nan 0.000 0.225 91 P C 1.383 178.638 177.300 -0.076 0.000 1.156 91 P CA 0.927 64.010 63.100 -0.028 0.000 0.787 91 P CB 0.340 32.022 31.700 -0.031 0.000 0.802 92 R N -0.853 119.559 120.500 -0.147 0.000 2.115 92 R HA -0.049 4.288 4.340 -0.005 0.000 0.230 92 R C 0.060 176.034 176.300 -0.543 0.000 1.111 92 R CA 0.950 56.816 56.100 -0.390 0.000 0.976 92 R CB -0.053 29.894 30.300 -0.588 0.000 0.870 92 R HN 0.224 nan 8.270 nan 0.000 0.445 93 Y N 0.364 120.667 120.300 0.005 0.000 2.429 93 Y HA 0.391 4.938 4.550 -0.005 0.000 0.342 93 Y C -2.033 173.868 175.900 0.001 0.000 1.004 93 Y CA -3.447 54.657 58.100 0.006 0.000 1.075 93 Y CB 1.463 39.921 38.460 -0.005 0.000 1.214 93 Y HN 0.028 nan 8.280 nan 0.000 0.455 94 P HA 0.038 nan 4.420 nan 0.000 0.271 94 P C -0.703 176.644 177.300 0.080 0.000 1.216 94 P CA -0.472 62.681 63.100 0.088 0.000 0.771 94 P CB 1.015 32.759 31.700 0.073 0.000 0.864 95 K N 3.297 123.727 120.400 0.050 0.000 2.412 95 K HA 0.110 4.427 4.320 -0.005 0.000 0.281 95 K C 0.433 177.043 176.600 0.017 0.000 1.027 95 K CA -0.062 56.242 56.287 0.027 0.000 0.989 95 K CB 0.021 32.533 32.500 0.020 0.000 0.935 95 K HN 0.479 nan 8.250 nan 0.000 0.475 96 L N 3.290 124.515 121.223 0.002 0.000 2.731 96 L HA 0.225 4.562 4.340 -0.005 0.000 0.240 96 L C 0.590 177.454 176.870 -0.009 0.000 1.120 96 L CA -0.382 54.453 54.840 -0.007 0.000 0.913 96 L CB 0.548 42.596 42.059 -0.019 0.000 1.213 96 L HN 0.682 nan 8.230 nan 0.000 0.515 97 A N 1.200 124.017 122.820 -0.007 0.000 2.498 97 A HA 0.484 4.802 4.320 -0.005 0.000 0.239 97 A C 0.706 178.292 177.584 0.005 0.000 1.068 97 A CA 0.198 52.233 52.037 -0.004 0.000 0.766 97 A CB 0.168 19.166 19.000 -0.004 0.000 1.003 97 A HN 0.257 nan 8.150 nan 0.000 0.497 98 A N 1.536 124.360 122.820 0.008 0.000 2.406 98 A HA 0.465 4.782 4.320 -0.005 0.000 0.243 98 A C 0.984 178.579 177.584 0.019 0.000 1.082 98 A CA -0.161 51.888 52.037 0.019 0.000 0.786 98 A CB 0.011 19.026 19.000 0.024 0.000 1.029 98 A HN 0.928 nan 8.150 nan 0.000 0.495 99 L N 0.462 121.701 121.223 0.026 0.000 2.354 99 L HA 0.091 4.428 4.340 -0.005 0.000 0.212 99 L C 0.277 177.163 176.870 0.026 0.000 1.091 99 L CA 0.313 55.167 54.840 0.023 0.000 0.828 99 L CB -0.298 41.775 42.059 0.023 0.000 0.973 99 L HN 0.596 nan 8.230 nan 0.000 0.461 100 N N 0.920 119.644 118.700 0.040 0.000 2.444 100 N HA 0.192 4.930 4.740 -0.005 0.000 0.262 100 N C -1.941 173.583 175.510 0.024 0.000 0.974 100 N CA -1.238 51.841 53.050 0.048 0.000 0.933 100 N CB 1.791 40.339 38.487 0.102 0.000 1.137 100 N HN -0.193 nan 8.380 nan 0.000 0.498 101 P HA -0.174 nan 4.420 nan 0.000 0.218 101 P C 1.127 178.382 177.300 -0.076 0.000 1.146 101 P CA 1.094 64.178 63.100 -0.027 0.000 0.813 101 P CB 0.496 32.182 31.700 -0.023 0.000 0.778 102 E N -0.639 119.499 120.200 -0.104 0.000 2.204 102 E HA -0.125 4.222 4.350 -0.005 0.000 0.194 102 E C 1.615 177.934 176.600 -0.469 0.000 0.989 102 E CA 0.890 57.109 56.400 -0.302 0.000 0.824 102 E CB -0.222 29.266 29.700 -0.354 0.000 0.756 102 E HN 0.133 nan 8.360 nan 0.000 0.477 103 S N 0.911 116.496 115.700 -0.191 0.000 2.399 103 S HA -0.083 4.384 4.470 -0.005 0.000 0.231 103 S C 1.423 175.971 174.600 -0.086 0.000 1.022 103 S CA 0.847 59.009 58.200 -0.063 0.000 0.983 103 S CB -0.132 63.125 63.200 0.095 0.000 0.803 103 S HN 0.346 nan 8.310 nan 0.000 0.480 104 N N 0.829 119.481 118.700 -0.081 0.000 2.412 104 N HA 0.017 4.755 4.740 -0.005 0.000 0.184 104 N C 1.445 176.918 175.510 -0.061 0.000 1.101 104 N CA 1.192 54.213 53.050 -0.049 0.000 0.881 104 N CB 0.187 38.657 38.487 -0.029 0.000 0.969 104 N HN 0.661 nan 8.380 nan 0.000 0.459 105 T N -3.717 110.770 114.554 -0.111 0.000 2.975 105 T HA 0.388 4.735 4.350 -0.005 0.000 0.261 105 T C 0.704 175.329 174.700 -0.125 0.000 0.984 105 T CA -0.333 61.709 62.100 -0.096 0.000 0.911 105 T CB 0.247 69.063 68.868 -0.088 0.000 1.127 105 T HN 0.051 nan 8.240 nan 0.000 0.514 106 A N 0.872 123.560 122.820 -0.220 0.000 2.548 106 A HA 0.526 4.843 4.320 -0.005 0.000 0.247 106 A C 1.737 179.279 177.584 -0.070 0.000 1.067 106 A CA 0.490 52.401 52.037 -0.210 0.000 0.757 106 A CB -1.192 17.596 19.000 -0.355 0.000 0.996 106 A HN 1.635 nan 8.150 nan 0.000 0.504 107 G N 1.372 110.154 108.800 -0.030 0.000 2.179 107 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.260 107 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.260 107 G C 0.790 175.720 174.900 0.049 0.000 0.977 107 G CA 0.485 45.600 45.100 0.025 0.000 0.641 107 G HN 0.805 nan 8.290 nan 0.000 0.533 108 L N 1.066 122.307 121.223 0.030 0.000 2.187 108 L HA -0.011 4.326 4.340 -0.005 0.000 0.213 108 L C 2.556 179.484 176.870 0.096 0.000 1.100 108 L CA 1.866 56.739 54.840 0.056 0.000 0.765 108 L CB -0.375 41.704 42.059 0.033 0.000 0.904 108 L HN 0.519 nan 8.230 nan 0.000 0.437 109 D N -0.357 120.094 120.400 0.085 0.000 2.349 109 D HA -0.074 4.563 4.640 -0.005 0.000 0.215 109 D C 1.945 178.326 176.300 0.135 0.000 1.016 109 D CA 0.336 54.397 54.000 0.101 0.000 0.870 109 D CB -0.130 40.707 40.800 0.063 0.000 0.917 109 D HN 0.341 nan 8.370 nan 0.000 0.524 110 I N -0.260 120.403 120.570 0.155 0.000 2.179 110 I HA -0.201 3.966 4.170 -0.005 0.000 0.242 110 I C 2.155 178.438 176.117 0.276 0.000 1.088 110 I CA 0.856 62.266 61.300 0.184 0.000 1.357 110 I CB -0.316 37.785 38.000 0.168 0.000 1.051 110 I HN -0.125 nan 8.210 nan 0.000 0.409 111 F N 1.599 121.646 119.950 0.162 0.000 2.134 111 F HA -0.227 4.297 4.527 -0.005 0.000 0.299 111 F C 2.485 178.459 175.800 0.289 0.000 1.097 111 F CA 1.410 59.566 58.000 0.260 0.000 1.264 111 F CB -0.389 38.734 39.000 0.204 0.000 1.001 111 F HN 0.003 nan 8.300 nan 0.000 0.479 112 A N -0.089 122.888 122.820 0.263 0.000 1.930 112 A HA -0.153 4.164 4.320 -0.005 0.000 0.217 112 A C 2.277 179.890 177.584 0.048 0.000 1.175 112 A CA 1.377 53.488 52.037 0.123 0.000 0.627 112 A CB -0.477 18.602 19.000 0.132 0.000 0.815 112 A HN 0.230 nan 8.150 nan 0.000 0.443 113 K N -0.874 119.577 120.400 0.085 0.000 2.097 113 K HA -0.102 4.216 4.320 -0.005 0.000 0.205 113 K C 1.735 178.369 176.600 0.057 0.000 1.050 113 K CA 1.348 57.668 56.287 0.054 0.000 0.938 113 K CB -0.685 31.849 32.500 0.057 0.000 0.718 113 K HN 0.609 nan 8.250 nan 0.000 0.442 114 F N 2.307 122.226 119.950 -0.051 0.000 2.095 114 F HA -0.196 4.328 4.527 -0.005 0.000 0.298 114 F C 2.103 177.856 175.800 -0.078 0.000 1.104 114 F CA 1.541 59.504 58.000 -0.062 0.000 1.232 114 F CB -0.496 38.429 39.000 -0.126 0.000 0.987 114 F HN -0.117 nan 8.300 nan 0.000 0.475 115 S N 0.838 116.153 115.700 -0.643 0.000 2.368 115 S HA -0.131 4.336 4.470 -0.005 0.000 0.225 115 S C 2.361 176.734 174.600 -0.379 0.000 1.030 115 S CA 1.144 58.923 58.200 -0.702 0.000 0.999 115 S CB -0.982 61.987 63.200 -0.383 0.000 0.844 115 S HN 0.597 nan 8.310 nan 0.000 0.459 116 A N 0.669 123.374 122.820 -0.192 0.000 1.902 116 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 116 A C 1.966 179.506 177.584 -0.073 0.000 1.181 116 A CA 1.624 53.600 52.037 -0.102 0.000 0.623 116 A CB -0.962 18.014 19.000 -0.039 0.000 0.818 116 A HN 0.578 nan 8.150 nan 0.000 0.443 117 Y N -0.154 120.021 120.300 -0.208 0.000 2.128 117 Y HA -0.171 4.376 4.550 -0.005 0.000 0.284 117 Y C 1.907 177.684 175.900 -0.205 0.000 1.154 117 Y CA 1.829 59.817 58.100 -0.186 0.000 1.149 117 Y CB -0.385 37.965 38.460 -0.185 0.000 0.976 117 Y HN 0.233 nan 8.280 nan 0.000 0.505 118 I N 0.332 120.641 120.570 -0.434 0.000 2.761 118 I HA -0.128 4.039 4.170 -0.005 0.000 0.261 118 I C 1.873 177.783 176.117 -0.345 0.000 1.198 118 I CA 1.192 62.190 61.300 -0.504 0.000 1.482 118 I CB -0.303 37.379 38.000 -0.529 0.000 1.100 118 I HN 0.103 nan 8.210 nan 0.000 0.445 119 K N 0.015 120.249 120.400 -0.276 0.000 2.418 119 K HA -0.011 4.307 4.320 -0.005 0.000 0.195 119 K C 0.592 177.103 176.600 -0.149 0.000 1.035 119 K CA -0.041 56.130 56.287 -0.194 0.000 1.003 119 K CB -0.258 32.145 32.500 -0.161 0.000 0.793 119 K HN 0.253 nan 8.250 nan 0.000 0.494 120 N N 0.305 118.916 118.700 -0.148 0.000 2.514 120 N HA -0.027 4.711 4.740 -0.005 0.000 0.277 120 N C 0.521 175.970 175.510 -0.103 0.000 1.126 120 N CA -0.097 52.893 53.050 -0.100 0.000 0.978 120 N CB 1.161 39.606 38.487 -0.069 0.000 1.106 120 N HN -0.056 nan 8.380 nan 0.000 0.461 121 S N 1.659 117.317 115.700 -0.070 0.000 2.523 121 S HA 0.132 4.599 4.470 -0.005 0.000 0.217 121 S C 0.291 174.870 174.600 -0.035 0.000 0.996 121 S CA -0.516 57.650 58.200 -0.056 0.000 0.921 121 S CB -0.268 62.904 63.200 -0.046 0.000 0.829 121 S HN 0.607 nan 8.310 nan 0.000 0.495 122 N N 3.186 121.869 118.700 -0.027 0.000 2.406 122 N HA 0.341 5.078 4.740 -0.005 0.000 0.251 122 N C -2.175 173.333 175.510 -0.003 0.000 1.069 122 N CA -1.991 51.052 53.050 -0.012 0.000 0.947 122 N CB 1.560 40.041 38.487 -0.009 0.000 1.111 122 N HN -0.013 nan 8.380 nan 0.000 0.497 123 P HA -0.079 nan 4.420 nan 0.000 0.218 123 P C 0.654 177.966 177.300 0.020 0.000 1.148 123 P CA 1.055 64.163 63.100 0.013 0.000 0.822 123 P CB 0.224 31.932 31.700 0.013 0.000 0.784 124 A N -1.135 121.694 122.820 0.015 0.000 2.119 124 A HA -0.031 4.286 4.320 -0.005 0.000 0.217 124 A C 1.917 179.512 177.584 0.020 0.000 1.153 124 A CA 1.002 53.050 52.037 0.017 0.000 0.692 124 A CB -1.197 17.810 19.000 0.012 0.000 0.799 124 A HN 0.177 nan 8.150 nan 0.000 0.458 125 L N -0.849 120.386 121.223 0.019 0.000 2.616 125 L HA 0.073 4.410 4.340 -0.005 0.000 0.229 125 L C 2.164 179.059 176.870 0.042 0.000 1.110 125 L CA 0.255 55.109 54.840 0.023 0.000 0.884 125 L CB -0.363 41.703 42.059 0.012 0.000 1.115 125 L HN 0.496 nan 8.230 nan 0.000 0.481 126 N N 1.111 119.843 118.700 0.053 0.000 2.084 126 N HA -0.212 4.526 4.740 -0.005 0.000 0.190 126 N C 1.059 176.644 175.510 0.126 0.000 1.030 126 N CA 1.799 54.909 53.050 0.100 0.000 0.849 126 N CB 0.200 38.741 38.487 0.089 0.000 1.012 126 N HN 0.253 nan 8.380 nan 0.000 0.423 127 D N 0.410 120.860 120.400 0.083 0.000 2.144 127 D HA -0.079 4.558 4.640 -0.005 0.000 0.200 127 D C 1.473 177.796 176.300 0.038 0.000 0.978 127 D CA 0.827 54.868 54.000 0.069 0.000 0.833 127 D CB -0.557 40.277 40.800 0.057 0.000 0.961 127 D HN 0.297 nan 8.370 nan 0.000 0.470 128 N N -0.073 118.647 118.700 0.033 0.000 2.270 128 N HA 0.001 4.738 4.740 -0.005 0.000 0.181 128 N C 1.837 177.348 175.510 0.003 0.000 1.016 128 N CA 0.308 53.368 53.050 0.018 0.000 0.870 128 N CB -0.117 38.381 38.487 0.019 0.000 0.979 128 N HN 0.147 nan 8.380 nan 0.000 0.431 129 L N 0.526 121.764 121.223 0.024 0.000 2.046 129 L HA -0.130 4.207 4.340 -0.005 0.000 0.208 129 L C 2.313 179.088 176.870 -0.158 0.000 1.077 129 L CA 1.166 56.016 54.840 0.017 0.000 0.747 129 L CB -0.377 41.765 42.059 0.137 0.000 0.896 129 L HN 0.297 nan 8.230 nan 0.000 0.432 130 E N 0.635 120.689 120.200 -0.242 0.000 2.077 130 E HA -0.256 4.091 4.350 -0.005 0.000 0.193 130 E C 2.128 178.567 176.600 -0.269 0.000 0.989 130 E CA 1.340 57.395 56.400 -0.575 0.000 0.800 130 E CB 0.131 29.662 29.700 -0.282 0.000 0.746 130 E HN 0.398 nan 8.360 nan 0.000 0.452 131 K N -0.410 119.932 120.400 -0.096 0.000 2.097 131 K HA -0.082 4.235 4.320 -0.005 0.000 0.206 131 K C 2.151 178.739 176.600 -0.020 0.000 1.049 131 K CA 0.955 57.231 56.287 -0.019 0.000 0.933 131 K CB -0.220 32.287 32.500 0.011 0.000 0.717 131 K HN 0.211 nan 8.250 nan 0.000 0.442 132 G N 1.722 110.495 108.800 -0.045 0.000 2.418 132 G HA2 -0.249 3.709 3.960 -0.005 0.000 0.217 132 G HA3 -0.249 3.709 3.960 -0.005 0.000 0.217 132 G C 1.436 176.321 174.900 -0.025 0.000 1.158 132 G CA 0.528 45.613 45.100 -0.024 0.000 0.771 132 G HN 0.157 nan 8.290 nan 0.000 0.545 133 L N 0.489 121.652 121.223 -0.099 0.000 2.017 133 L HA 0.116 4.453 4.340 -0.005 0.000 0.208 133 L C 2.708 179.607 176.870 0.047 0.000 1.073 133 L CA 1.371 56.165 54.840 -0.078 0.000 0.745 133 L CB -0.578 41.302 42.059 -0.298 0.000 0.894 133 L HN 0.210 nan 8.230 nan 0.000 0.432 134 L N -0.563 120.707 121.223 0.078 0.000 2.042 134 L HA -0.265 4.072 4.340 -0.005 0.000 0.210 134 L C 2.620 179.623 176.870 0.223 0.000 1.076 134 L CA 1.665 56.663 54.840 0.265 0.000 0.749 134 L CB -0.601 41.612 42.059 0.257 0.000 0.893 134 L HN 0.269 nan 8.230 nan 0.000 0.432 135 K N -0.196 120.270 120.400 0.110 0.000 2.057 135 K HA -0.145 4.173 4.320 -0.005 0.000 0.207 135 K C 2.221 178.836 176.600 0.025 0.000 1.049 135 K CA 1.373 57.693 56.287 0.056 0.000 0.931 135 K CB -0.262 32.258 32.500 0.035 0.000 0.714 135 K HN 0.302 nan 8.250 nan 0.000 0.440 136 A N 1.314 124.160 122.820 0.044 0.000 1.930 136 A HA -0.092 4.225 4.320 -0.005 0.000 0.217 136 A C 2.114 179.721 177.584 0.038 0.000 1.175 136 A CA 1.071 53.132 52.037 0.038 0.000 0.627 136 A CB -0.558 18.477 19.000 0.058 0.000 0.815 136 A HN 0.138 nan 8.150 nan 0.000 0.443 137 L N -0.733 120.545 121.223 0.092 0.000 2.042 137 L HA -0.206 4.132 4.340 -0.005 0.000 0.210 137 L C 2.584 179.363 176.870 -0.153 0.000 1.076 137 L CA 1.815 56.718 54.840 0.105 0.000 0.749 137 L CB -0.325 41.949 42.059 0.359 0.000 0.893 137 L HN 0.319 nan 8.230 nan 0.000 0.432 138 K N 0.062 120.267 120.400 -0.325 0.000 2.097 138 K HA -0.105 4.212 4.320 -0.005 0.000 0.205 138 K C 1.824 178.249 176.600 -0.291 0.000 1.050 138 K CA 1.293 57.207 56.287 -0.621 0.000 0.938 138 K CB -0.392 31.827 32.500 -0.468 0.000 0.718 138 K HN 0.046 nan 8.250 nan 0.000 0.442 139 V N 1.101 120.930 119.914 -0.142 0.000 2.343 139 V HA -0.218 3.900 4.120 -0.005 0.000 0.247 139 V C 2.242 178.306 176.094 -0.050 0.000 1.051 139 V CA 1.706 63.960 62.300 -0.077 0.000 1.036 139 V CB -0.548 31.250 31.823 -0.041 0.000 0.654 139 V HN 0.352 nan 8.190 nan 0.000 0.451 140 L N 0.726 121.922 121.223 -0.044 0.000 2.046 140 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 140 L C 2.074 178.929 176.870 -0.025 0.000 1.077 140 L CA 2.520 57.357 54.840 -0.004 0.000 0.747 140 L CB -0.868 41.201 42.059 0.017 0.000 0.896 140 L HN 0.410 nan 8.230 nan 0.000 0.432 141 D N -0.850 119.483 120.400 -0.110 0.000 2.123 141 D HA -0.227 4.410 4.640 -0.005 0.000 0.196 141 D C 1.826 178.068 176.300 -0.098 0.000 0.992 141 D CA 1.381 55.304 54.000 -0.129 0.000 0.833 141 D CB -0.008 40.609 40.800 -0.304 0.000 0.954 141 D HN 0.384 nan 8.370 nan 0.000 0.455 142 N N -0.807 117.838 118.700 -0.093 0.000 2.166 142 N HA -0.193 4.544 4.740 -0.005 0.000 0.186 142 N C 1.549 177.059 175.510 0.001 0.000 1.019 142 N CA 0.749 53.769 53.050 -0.049 0.000 0.856 142 N CB -0.587 37.877 38.487 -0.039 0.000 0.993 142 N HN 0.366 nan 8.380 nan 0.000 0.426 143 Y N 1.520 121.763 120.300 -0.096 0.000 2.200 143 Y HA 0.010 4.557 4.550 -0.004 0.000 0.290 143 Y C 2.045 177.881 175.900 -0.107 0.000 1.137 143 Y CA 1.126 59.171 58.100 -0.093 0.000 1.163 143 Y CB -0.430 37.972 38.460 -0.096 0.000 0.988 143 Y HN -0.035 nan 8.280 nan 0.000 0.518 144 L N -0.386 120.712 121.223 -0.207 0.000 2.275 144 L HA -0.130 4.208 4.340 -0.005 0.000 0.215 144 L C 2.129 178.861 176.870 -0.230 0.000 1.119 144 L CA 1.684 56.347 54.840 -0.296 0.000 0.790 144 L CB -0.620 41.320 42.059 -0.199 0.000 0.919 144 L HN 0.372 nan 8.230 nan 0.000 0.443 145 T N -4.741 109.717 114.554 -0.160 0.000 3.040 145 T HA 0.085 4.432 4.350 -0.005 0.000 0.250 145 T C 0.904 175.532 174.700 -0.120 0.000 1.058 145 T CA 0.098 62.129 62.100 -0.115 0.000 0.988 145 T CB -0.060 68.769 68.868 -0.066 0.000 0.993 145 T HN 0.238 nan 8.240 nan 0.000 0.519 146 S N 2.684 118.292 115.700 -0.154 0.000 2.601 146 S HA 0.567 5.034 4.470 -0.005 0.000 0.271 146 S C -2.621 171.885 174.600 -0.156 0.000 1.305 146 S CA -1.216 56.910 58.200 -0.123 0.000 1.022 146 S CB 0.660 63.809 63.200 -0.084 0.000 0.940 146 S HN 0.239 nan 8.310 nan 0.000 0.525 147 P HA 0.485 nan 4.420 nan 0.000 0.282 147 P C -1.015 176.228 177.300 -0.096 0.000 1.249 147 P CA -0.605 62.436 63.100 -0.099 0.000 0.806 147 P CB 0.757 32.420 31.700 -0.061 0.000 0.984 148 L N 2.480 123.645 121.223 -0.097 0.000 2.279 148 L HA 0.529 4.866 4.340 -0.005 0.000 0.262 148 L C -2.153 174.691 176.870 -0.043 0.000 1.019 148 L CA -2.469 52.332 54.840 -0.065 0.000 0.823 148 L CB 1.477 43.487 42.059 -0.082 0.000 1.358 148 L HN 0.220 nan 8.230 nan 0.000 0.432 149 P HA 0.034 nan 4.420 nan 0.000 0.264 149 P C -0.795 176.492 177.300 -0.021 0.000 1.193 149 P CA -0.120 62.969 63.100 -0.018 0.000 0.763 149 P CB 0.385 32.080 31.700 -0.007 0.000 0.810 150 E N 1.968 122.155 120.200 -0.022 0.000 2.366 150 E HA 0.255 4.602 4.350 -0.005 0.000 0.266 150 E C 0.539 177.131 176.600 -0.014 0.000 1.015 150 E CA -0.439 55.948 56.400 -0.023 0.000 0.906 150 E CB 0.367 30.054 29.700 -0.023 0.000 0.979 150 E HN 0.588 nan 8.360 nan 0.000 0.443 151 G N 1.848 110.641 108.800 -0.012 0.000 2.634 151 G HA2 0.097 4.054 3.960 -0.005 0.000 0.255 151 G HA3 0.097 4.054 3.960 -0.005 0.000 0.255 151 G C 0.936 175.834 174.900 -0.003 0.000 1.205 151 G CA -0.016 45.083 45.100 -0.003 0.000 0.884 151 G HN 0.609 nan 8.290 nan 0.000 0.549 152 V N -1.531 118.384 119.914 0.002 0.000 3.380 152 V HA 0.026 4.143 4.120 -0.005 0.000 0.268 152 V C 1.444 177.538 176.094 0.001 0.000 1.168 152 V CA 1.650 63.951 62.300 0.001 0.000 1.156 152 V CB -0.366 31.459 31.823 0.004 0.000 0.785 152 V HN 0.639 nan 8.190 nan 0.000 0.487 153 D N -0.345 120.057 120.400 0.002 0.000 2.339 153 D HA 0.123 4.760 4.640 -0.005 0.000 0.217 153 D C 0.556 176.853 176.300 -0.005 0.000 1.050 153 D CA 0.230 54.231 54.000 0.002 0.000 0.856 153 D CB 0.318 41.123 40.800 0.008 0.000 0.922 153 D HN 0.589 nan 8.370 nan 0.000 0.518 154 E N -0.215 119.980 120.200 -0.009 0.000 2.272 154 E HA 0.429 4.776 4.350 -0.005 0.000 0.269 154 E C -0.196 176.395 176.600 -0.014 0.000 0.877 154 E CA -0.528 55.863 56.400 -0.016 0.000 0.755 154 E CB 1.840 31.525 29.700 -0.024 0.000 1.192 154 E HN -0.048 nan 8.360 nan 0.000 0.422 155 T N -0.677 113.869 114.554 -0.015 0.000 3.170 155 T HA 0.091 4.438 4.350 -0.005 0.000 0.288 155 T C 1.099 175.790 174.700 -0.016 0.000 0.992 155 T CA 0.394 62.486 62.100 -0.014 0.000 0.909 155 T CB -0.211 68.651 68.868 -0.010 0.000 1.133 155 T HN 0.255 nan 8.240 nan 0.000 0.530 156 S N 1.601 117.289 115.700 -0.019 0.000 2.402 156 S HA 0.103 4.570 4.470 -0.005 0.000 0.229 156 S C 2.364 176.952 174.600 -0.021 0.000 1.021 156 S CA 0.632 58.819 58.200 -0.020 0.000 0.974 156 S CB -0.745 62.441 63.200 -0.024 0.000 0.800 156 S HN 0.684 nan 8.310 nan 0.000 0.484 157 A N 3.238 126.044 122.820 -0.023 0.000 1.865 157 A HA -0.214 4.104 4.320 -0.005 0.000 0.217 157 A C 2.322 179.894 177.584 -0.019 0.000 1.191 157 A CA 1.824 53.847 52.037 -0.024 0.000 0.623 157 A CB -0.905 18.080 19.000 -0.026 0.000 0.826 157 A HN 0.870 nan 8.150 nan 0.000 0.444 158 E N 0.111 120.302 120.200 -0.016 0.000 2.046 158 E HA -0.220 4.127 4.350 -0.005 0.000 0.190 158 E C 1.416 178.009 176.600 -0.012 0.000 0.982 158 E CA 1.348 57.740 56.400 -0.013 0.000 0.800 158 E CB -0.480 29.213 29.700 -0.011 0.000 0.756 158 E HN 0.686 nan 8.360 nan 0.000 0.449 159 D N 0.806 121.199 120.400 -0.012 0.000 2.213 159 D HA -0.116 4.522 4.640 -0.005 0.000 0.205 159 D C 1.575 177.869 176.300 -0.011 0.000 0.961 159 D CA 0.914 54.907 54.000 -0.011 0.000 0.853 159 D CB -0.167 40.627 40.800 -0.010 0.000 0.967 159 D HN 0.428 nan 8.370 nan 0.000 0.496 160 E N -0.590 119.602 120.200 -0.013 0.000 2.330 160 E HA 0.280 4.627 4.350 -0.005 0.000 0.200 160 E C 0.982 177.573 176.600 -0.014 0.000 0.922 160 E CA 0.454 56.846 56.400 -0.013 0.000 0.935 160 E CB 0.694 30.385 29.700 -0.015 0.000 0.917 160 E HN 0.378 nan 8.360 nan 0.000 0.491 161 G N 1.424 110.215 108.800 -0.016 0.000 2.130 161 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.216 161 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.216 161 G C -0.108 174.780 174.900 -0.020 0.000 0.999 161 G CA 0.010 45.100 45.100 -0.017 0.000 0.686 161 G HN 0.121 nan 8.290 nan 0.000 0.515 162 V N 1.244 121.144 119.914 -0.023 0.000 2.325 162 V HA 0.666 4.784 4.120 -0.005 0.000 0.280 162 V C 0.491 176.565 176.094 -0.034 0.000 1.016 162 V CA -0.007 62.276 62.300 -0.028 0.000 0.818 162 V CB 1.518 33.325 31.823 -0.027 0.000 1.019 162 V HN 0.587 nan 8.190 nan 0.000 0.434 163 S N 6.096 121.773 115.700 -0.039 0.000 2.422 163 S HA 0.671 5.139 4.470 -0.005 0.000 0.298 163 S C -0.444 174.120 174.600 -0.061 0.000 1.118 163 S CA -0.481 57.690 58.200 -0.048 0.000 1.083 163 S CB 0.417 63.588 63.200 -0.048 0.000 0.971 163 S HN 0.880 nan 8.310 nan 0.000 0.478 164 Q N 3.438 123.197 119.800 -0.068 0.000 2.482 164 Q HA 0.649 4.986 4.340 -0.005 0.000 0.286 164 Q C -1.286 174.657 176.000 -0.096 0.000 1.007 164 Q CA -1.292 54.462 55.803 -0.083 0.000 0.801 164 Q CB 1.636 30.330 28.738 -0.072 0.000 1.455 164 Q HN 0.711 nan 8.270 nan 0.000 0.398 165 R N 0.482 120.908 120.500 -0.124 0.000 2.680 165 R HA 0.423 4.760 4.340 -0.005 0.000 0.269 165 R C -0.888 175.287 176.300 -0.208 0.000 1.026 165 R CA -0.779 55.236 56.100 -0.141 0.000 0.889 165 R CB 1.324 31.552 30.300 -0.121 0.000 1.241 165 R HN 0.773 nan 8.270 nan 0.000 0.463 166 K N 0.434 120.646 120.400 -0.313 0.000 2.116 166 K HA 0.128 4.445 4.320 -0.005 0.000 0.203 166 K C -0.027 176.163 176.600 -0.683 0.000 1.052 166 K CA 1.371 57.278 56.287 -0.633 0.000 0.952 166 K CB 0.013 31.870 32.500 -1.072 0.000 0.729 166 K HN 0.250 nan 8.250 nan 0.000 0.446 167 F N -0.751 119.212 119.950 0.022 0.000 2.790 167 F HA 0.237 4.761 4.527 -0.004 0.000 0.386 167 F C 1.460 177.168 175.800 -0.152 0.000 1.206 167 F CA -1.028 57.013 58.000 0.069 0.000 1.109 167 F CB -0.017 39.048 39.000 0.109 0.000 1.469 167 F HN -0.348 nan 8.300 nan 0.000 0.513 168 L N 0.018 121.255 121.223 0.023 0.000 2.042 168 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 168 L C 1.241 178.125 176.870 0.023 0.000 1.076 168 L CA 2.005 56.799 54.840 -0.077 0.000 0.749 168 L CB -0.251 41.818 42.059 0.015 0.000 0.893 168 L HN 0.625 nan 8.230 nan 0.000 0.432 169 D N -1.750 118.695 120.400 0.075 0.000 2.407 169 D HA 0.251 4.888 4.640 -0.005 0.000 0.208 169 D C 0.475 176.799 176.300 0.040 0.000 1.083 169 D CA 0.694 54.736 54.000 0.070 0.000 0.844 169 D CB 0.779 41.625 40.800 0.077 0.000 0.967 169 D HN 0.306 nan 8.370 nan 0.000 0.506 170 G N -0.525 108.305 108.800 0.050 0.000 2.368 170 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.269 170 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.269 170 G C -0.440 174.517 174.900 0.095 0.000 1.291 170 G CA -0.584 44.541 45.100 0.041 0.000 0.903 170 G HN -0.049 nan 8.290 nan 0.000 0.483 171 N N 0.991 119.744 118.700 0.088 0.000 2.336 171 N HA 0.167 4.904 4.740 -0.005 0.000 0.189 171 N C -0.252 175.443 175.510 0.309 0.000 1.113 171 N CA 0.590 53.703 53.050 0.106 0.000 0.858 171 N CB 0.540 39.042 38.487 0.026 0.000 0.970 171 N HN 0.427 nan 8.380 nan 0.000 0.471 172 E N 0.409 120.784 120.200 0.292 0.000 2.227 172 E HA 0.316 4.663 4.350 -0.005 0.000 0.268 172 E C 0.068 176.704 176.600 0.059 0.000 0.907 172 E CA -0.695 55.820 56.400 0.192 0.000 0.786 172 E CB 2.157 31.904 29.700 0.079 0.000 1.191 172 E HN 0.029 nan 8.360 nan 0.000 0.411 173 L N 1.879 122.940 121.223 -0.270 0.000 2.453 173 L HA 0.133 4.470 4.340 -0.005 0.000 0.272 173 L C 1.001 177.769 176.870 -0.170 0.000 1.182 173 L CA 0.366 54.947 54.840 -0.432 0.000 0.858 173 L CB 0.125 41.842 42.059 -0.571 0.000 1.120 173 L HN 0.627 nan 8.230 nan 0.000 0.474 174 T N -1.018 113.465 114.554 -0.119 0.000 2.883 174 T HA 0.439 4.786 4.350 -0.005 0.000 0.284 174 T C 1.144 175.811 174.700 -0.055 0.000 1.041 174 T CA -0.979 61.088 62.100 -0.055 0.000 1.007 174 T CB 0.987 69.849 68.868 -0.010 0.000 1.220 174 T HN 0.398 nan 8.240 nan 0.000 0.552 175 L N 0.462 121.667 121.223 -0.031 0.000 2.081 175 L HA -0.087 4.251 4.340 -0.005 0.000 0.212 175 L C 3.200 180.060 176.870 -0.017 0.000 1.080 175 L CA 1.804 56.630 54.840 -0.024 0.000 0.754 175 L CB -1.039 41.012 42.059 -0.013 0.000 0.893 175 L HN 0.938 nan 8.230 nan 0.000 0.433 176 A N -0.090 122.726 122.820 -0.008 0.000 1.902 176 A HA -0.230 4.087 4.320 -0.005 0.000 0.217 176 A C 1.963 179.553 177.584 0.009 0.000 1.181 176 A CA 1.974 54.014 52.037 0.004 0.000 0.623 176 A CB -0.474 18.534 19.000 0.014 0.000 0.818 176 A HN 0.428 nan 8.150 nan 0.000 0.443 177 D N -0.390 120.009 120.400 -0.002 0.000 2.144 177 D HA -0.112 4.526 4.640 -0.005 0.000 0.200 177 D C 1.990 178.239 176.300 -0.085 0.000 0.978 177 D CA 1.438 55.431 54.000 -0.010 0.000 0.833 177 D CB -0.444 40.301 40.800 -0.092 0.000 0.961 177 D HN 0.467 nan 8.370 nan 0.000 0.470 178 C N 1.305 120.555 119.300 -0.082 0.000 2.422 178 C HA -0.080 4.378 4.460 -0.005 0.000 0.279 178 C C 2.453 177.417 174.990 -0.044 0.000 1.305 178 C CA 0.212 59.189 59.018 -0.067 0.000 1.757 178 C CB -1.093 26.621 27.740 -0.042 0.000 1.962 178 C HN 0.381 nan 8.230 nan 0.000 0.499 179 N N 0.964 119.645 118.700 -0.030 0.000 2.148 179 N HA -0.071 4.666 4.740 -0.005 0.000 0.186 179 N C 1.597 177.070 175.510 -0.063 0.000 1.031 179 N CA 1.300 54.332 53.050 -0.030 0.000 0.848 179 N CB -0.427 38.060 38.487 0.001 0.000 1.005 179 N HN 0.380 nan 8.380 nan 0.000 0.427 180 L N 0.934 122.138 121.223 -0.031 0.000 2.095 180 L HA 0.162 4.499 4.340 -0.005 0.000 0.204 180 L C 2.285 179.127 176.870 -0.047 0.000 1.080 180 L CA 1.042 55.875 54.840 -0.012 0.000 0.759 180 L CB -0.695 41.405 42.059 0.069 0.000 0.914 180 L HN 0.154 nan 8.230 nan 0.000 0.439 181 L N -0.212 120.939 121.223 -0.119 0.000 2.042 181 L HA -0.160 4.178 4.340 -0.005 0.000 0.210 181 L C -0.225 176.624 176.870 -0.035 0.000 1.076 181 L CA 1.368 56.036 54.840 -0.286 0.000 0.749 181 L CB -1.802 39.814 42.059 -0.738 0.000 0.893 181 L HN 0.249 nan 8.230 nan 0.000 0.432 182 P HA -0.169 nan 4.420 nan 0.000 0.216 182 P C 1.291 178.612 177.300 0.035 0.000 1.150 182 P CA 1.377 64.532 63.100 0.092 0.000 0.837 182 P CB 0.055 31.739 31.700 -0.026 0.000 0.786 183 K N -0.627 119.710 120.400 -0.105 0.000 2.025 183 K HA -0.039 4.278 4.320 -0.005 0.000 0.207 183 K C 2.095 178.731 176.600 0.060 0.000 1.049 183 K CA 1.082 57.269 56.287 -0.167 0.000 0.933 183 K CB -0.736 31.557 32.500 -0.345 0.000 0.714 183 K HN 0.129 nan 8.250 nan 0.000 0.438 184 L N 0.433 121.690 121.223 0.056 0.000 2.083 184 L HA -0.231 4.106 4.340 -0.005 0.000 0.209 184 L C 2.722 179.650 176.870 0.096 0.000 1.083 184 L CA 1.265 56.145 54.840 0.067 0.000 0.752 184 L CB -0.635 41.454 42.059 0.051 0.000 0.899 184 L HN 0.425 nan 8.230 nan 0.000 0.433 185 H N 0.581 119.709 119.070 0.097 0.000 2.319 185 H HA -0.185 4.368 4.556 -0.005 0.000 0.299 185 H C 2.366 177.736 175.328 0.069 0.000 1.092 185 H CA 2.030 58.192 56.048 0.189 0.000 1.302 185 H CB 0.156 30.108 29.762 0.317 0.000 1.373 185 H HN 0.283 nan 8.280 nan 0.000 0.497 186 I N 0.197 120.754 120.570 -0.022 0.000 2.179 186 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 186 I C 2.731 178.601 176.117 -0.413 0.000 1.088 186 I CA 0.852 62.072 61.300 -0.133 0.000 1.357 186 I CB -0.231 37.844 38.000 0.125 0.000 1.051 186 I HN 0.087 nan 8.210 nan 0.000 0.409 187 V N 0.504 120.097 119.914 -0.535 0.000 2.252 187 V HA -0.355 3.762 4.120 -0.005 0.000 0.249 187 V C 2.478 178.360 176.094 -0.354 0.000 1.056 187 V CA 1.988 63.761 62.300 -0.878 0.000 1.022 187 V CB -0.792 30.730 31.823 -0.502 0.000 0.641 187 V HN 0.489 nan 8.190 nan 0.000 0.445 188 Q N -0.713 118.985 119.800 -0.169 0.000 2.020 188 Q HA -0.176 4.161 4.340 -0.005 0.000 0.202 188 Q C 2.382 178.327 176.000 -0.093 0.000 0.982 188 Q CA 2.001 57.767 55.803 -0.062 0.000 0.838 188 Q CB -0.374 28.351 28.738 -0.022 0.000 0.899 188 Q HN 0.563 nan 8.270 nan 0.000 0.423 189 V N 0.310 120.101 119.914 -0.206 0.000 2.295 189 V HA -0.217 3.901 4.120 -0.005 0.000 0.246 189 V C 2.266 178.313 176.094 -0.078 0.000 1.049 189 V CA 1.475 63.671 62.300 -0.173 0.000 1.024 189 V CB -0.411 31.254 31.823 -0.263 0.000 0.648 189 V HN 0.170 nan 8.190 nan 0.000 0.447 190 V N -1.380 118.485 119.914 -0.080 0.000 2.453 190 V HA -0.223 3.894 4.120 -0.005 0.000 0.247 190 V C 2.475 178.691 176.094 0.204 0.000 1.048 190 V CA 1.923 64.270 62.300 0.078 0.000 1.049 190 V CB -0.576 31.213 31.823 -0.058 0.000 0.672 190 V HN 0.624 nan 8.190 nan 0.000 0.457 191 C N -0.416 118.996 119.300 0.187 0.000 2.440 191 C HA -0.093 4.364 4.460 -0.005 0.000 0.278 191 C C 2.814 177.950 174.990 0.243 0.000 1.295 191 C CA 0.748 59.944 59.018 0.298 0.000 1.738 191 C CB -0.755 27.248 27.740 0.438 0.000 1.987 191 C HN 0.469 nan 8.230 nan 0.000 0.492 192 K N 1.867 122.352 120.400 0.141 0.000 2.009 192 K HA -0.178 4.139 4.320 -0.005 0.000 0.210 192 K C 2.045 178.652 176.600 0.011 0.000 1.049 192 K CA 1.884 58.212 56.287 0.068 0.000 0.929 192 K CB -0.474 32.031 32.500 0.008 0.000 0.714 192 K HN 0.387 nan 8.250 nan 0.000 0.440 193 K N -0.314 120.047 120.400 -0.066 0.000 2.002 193 K HA -0.138 4.180 4.320 -0.005 0.000 0.209 193 K C 1.942 178.380 176.600 -0.271 0.000 1.048 193 K CA 1.723 57.861 56.287 -0.249 0.000 0.930 193 K CB -0.355 31.869 32.500 -0.459 0.000 0.714 193 K HN 0.198 nan 8.250 nan 0.000 0.438 194 Y N -0.849 119.466 120.300 0.025 0.000 2.462 194 Y HA 0.283 4.831 4.550 -0.004 0.000 0.261 194 Y C 1.321 177.209 175.900 -0.019 0.000 1.146 194 Y CA -0.037 58.062 58.100 0.000 0.000 1.283 194 Y CB 0.790 39.241 38.460 -0.015 0.000 1.090 194 Y HN -0.064 nan 8.280 nan 0.000 0.526 195 R N -0.905 119.680 120.500 0.143 0.000 2.541 195 R HA 0.246 4.583 4.340 -0.005 0.000 0.332 195 R C 1.113 177.521 176.300 0.180 0.000 0.951 195 R CA 0.548 56.725 56.100 0.128 0.000 1.136 195 R CB 0.512 30.880 30.300 0.113 0.000 1.449 195 R HN 0.263 nan 8.270 nan 0.000 0.531 196 G N 2.304 111.190 108.800 0.143 0.000 2.321 196 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.287 196 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.287 196 G C -0.130 174.877 174.900 0.178 0.000 1.018 196 G CA 0.800 45.971 45.100 0.118 0.000 0.855 196 G HN 0.360 nan 8.290 nan 0.000 0.507 197 F N 2.033 122.038 119.950 0.091 0.000 2.421 197 F HA 0.694 5.219 4.527 -0.003 0.000 0.337 197 F C 0.641 176.480 175.800 0.065 0.000 1.105 197 F CA 0.075 58.137 58.000 0.104 0.000 1.049 197 F CB 1.673 40.801 39.000 0.213 0.000 1.139 197 F HN 0.267 nan 8.300 nan 0.000 0.479 198 T N 3.982 118.176 114.554 -0.600 0.000 2.907 198 T HA 0.551 4.899 4.350 -0.005 0.000 0.292 198 T C -0.288 173.941 174.700 -0.785 0.000 1.043 198 T CA -0.890 60.939 62.100 -0.452 0.000 1.003 198 T CB 1.417 70.150 68.868 -0.224 0.000 1.084 198 T HN 0.570 nan 8.240 nan 0.000 0.483 199 I N 2.997 123.373 120.570 -0.323 0.000 2.662 199 I HA 0.175 4.343 4.170 -0.005 0.000 0.285 199 I C -2.030 173.964 176.117 -0.205 0.000 1.161 199 I CA -1.722 59.442 61.300 -0.226 0.000 1.415 199 I CB 0.232 38.181 38.000 -0.084 0.000 1.385 199 I HN 0.421 nan 8.210 nan 0.000 0.552 200 P HA -0.046 nan 4.420 nan 0.000 0.264 200 P C 0.415 177.603 177.300 -0.187 0.000 1.183 200 P CA 0.040 62.847 63.100 -0.488 0.000 0.763 200 P CB 0.476 31.636 31.700 -0.901 0.000 0.807 201 E N 2.407 122.487 120.200 -0.200 0.000 2.268 201 E HA -0.139 4.209 4.350 -0.005 0.000 0.195 201 E C 1.788 178.336 176.600 -0.086 0.000 0.995 201 E CA 1.051 57.283 56.400 -0.279 0.000 0.836 201 E CB -0.418 29.104 29.700 -0.297 0.000 0.763 201 E HN 0.494 nan 8.360 nan 0.000 0.491 202 A N 0.678 123.463 122.820 -0.058 0.000 2.172 202 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 202 A C 0.584 178.360 177.584 0.320 0.000 1.154 202 A CA 0.360 52.444 52.037 0.078 0.000 0.701 202 A CB -0.328 18.710 19.000 0.064 0.000 0.789 202 A HN 0.008 nan 8.150 nan 0.000 0.465 203 F N 0.925 120.946 119.950 0.118 0.000 2.499 203 F HA 0.311 4.836 4.527 -0.004 0.000 0.353 203 F C 1.127 177.029 175.800 0.170 0.000 1.196 203 F CA -1.210 56.864 58.000 0.123 0.000 1.244 203 F CB 0.027 39.093 39.000 0.111 0.000 1.577 203 F HN 0.112 nan 8.300 nan 0.000 0.614 204 R N 1.064 121.723 120.500 0.265 0.000 2.096 204 R HA -0.096 4.241 4.340 -0.005 0.000 0.235 204 R C 2.325 178.718 176.300 0.154 0.000 1.127 204 R CA 1.023 57.232 56.100 0.182 0.000 0.968 204 R CB -1.111 29.246 30.300 0.094 0.000 0.861 204 R HN 0.626 nan 8.270 nan 0.000 0.440 205 G N 0.716 109.577 108.800 0.103 0.000 2.459 205 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.217 205 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.217 205 G C 1.586 176.545 174.900 0.099 0.000 1.183 205 G CA 1.071 46.200 45.100 0.048 0.000 0.776 205 G HN 0.186 nan 8.290 nan 0.000 0.552 206 V N 0.377 120.370 119.914 0.132 0.000 2.343 206 V HA -0.207 3.910 4.120 -0.005 0.000 0.247 206 V C 2.444 178.596 176.094 0.097 0.000 1.051 206 V CA 2.356 64.740 62.300 0.140 0.000 1.036 206 V CB -0.829 31.072 31.823 0.129 0.000 0.654 206 V HN 0.476 nan 8.190 nan 0.000 0.451 207 H N -0.087 119.080 119.070 0.162 0.000 2.357 207 H HA -0.067 4.487 4.556 -0.003 0.000 0.301 207 H C 2.555 177.947 175.328 0.106 0.000 1.082 207 H CA 1.710 57.831 56.048 0.122 0.000 1.342 207 H CB -0.047 29.765 29.762 0.082 0.000 1.389 207 H HN 0.304 nan 8.280 nan 0.000 0.511 208 R N -0.550 120.066 120.500 0.194 0.000 2.081 208 R HA -0.190 4.147 4.340 -0.005 0.000 0.235 208 R C 1.950 178.315 176.300 0.109 0.000 1.131 208 R CA 1.560 57.726 56.100 0.109 0.000 0.960 208 R CB -0.457 29.874 30.300 0.051 0.000 0.856 208 R HN 0.344 nan 8.270 nan 0.000 0.436 209 Y N 1.628 121.912 120.300 -0.026 0.000 2.097 209 Y HA -0.179 4.368 4.550 -0.005 0.000 0.282 209 Y C 1.849 177.725 175.900 -0.041 0.000 1.152 209 Y CA 1.387 59.456 58.100 -0.051 0.000 1.136 209 Y CB -0.471 37.968 38.460 -0.035 0.000 0.975 209 Y HN -0.052 nan 8.280 nan 0.000 0.498 210 L N -1.062 120.115 121.223 -0.077 0.000 2.083 210 L HA -0.210 4.128 4.340 -0.005 0.000 0.209 210 L C 2.802 179.738 176.870 0.110 0.000 1.083 210 L CA 1.633 56.389 54.840 -0.140 0.000 0.752 210 L CB -0.820 41.308 42.059 0.116 0.000 0.899 210 L HN 0.205 nan 8.230 nan 0.000 0.433 211 S N -0.002 115.803 115.700 0.173 0.000 2.368 211 S HA -0.138 4.329 4.470 -0.005 0.000 0.224 211 S C 1.820 176.488 174.600 0.114 0.000 1.029 211 S CA 1.294 59.613 58.200 0.198 0.000 0.988 211 S CB -0.169 63.113 63.200 0.138 0.000 0.838 211 S HN 0.438 nan 8.310 nan 0.000 0.462 212 N N 1.786 120.502 118.700 0.025 0.000 2.188 212 N HA 0.027 4.764 4.740 -0.005 0.000 0.184 212 N C 1.821 177.407 175.510 0.127 0.000 1.018 212 N CA 1.280 54.325 53.050 -0.007 0.000 0.858 212 N CB -0.762 37.568 38.487 -0.262 0.000 0.989 212 N HN 0.505 nan 8.380 nan 0.000 0.426 213 A N 0.197 123.010 122.820 -0.011 0.000 1.898 213 A HA -0.085 4.232 4.320 -0.005 0.000 0.216 213 A C 1.760 179.309 177.584 -0.060 0.000 1.181 213 A CA 0.878 52.768 52.037 -0.245 0.000 0.620 213 A CB -0.942 17.442 19.000 -1.026 0.000 0.819 213 A HN 0.340 nan 8.150 nan 0.000 0.442 214 Y N -0.280 120.112 120.300 0.153 0.000 2.574 214 Y HA 0.026 4.574 4.550 -0.004 0.000 0.294 214 Y C 2.554 178.503 175.900 0.083 0.000 1.142 214 Y CA 0.460 58.682 58.100 0.204 0.000 1.314 214 Y CB -0.082 38.468 38.460 0.150 0.000 0.991 214 Y HN 0.355 nan 8.280 nan 0.000 0.555 215 A N -0.371 122.553 122.820 0.173 0.000 2.169 215 A HA 0.049 4.366 4.320 -0.005 0.000 0.212 215 A C 1.018 178.636 177.584 0.057 0.000 1.153 215 A CA 0.230 52.328 52.037 0.102 0.000 0.756 215 A CB 0.006 19.056 19.000 0.084 0.000 0.813 215 A HN -0.017 nan 8.150 nan 0.000 0.471 216 R N 0.547 121.071 120.500 0.041 0.000 2.255 216 R HA 0.189 4.526 4.340 -0.005 0.000 0.326 216 R C 0.845 177.051 176.300 -0.157 0.000 0.986 216 R CA 0.167 56.235 56.100 -0.053 0.000 0.847 216 R CB 0.979 31.229 30.300 -0.084 0.000 1.111 216 R HN 0.756 nan 8.270 nan 0.000 0.452 217 E N 1.922 121.985 120.200 -0.227 0.000 2.204 217 E HA -0.221 4.126 4.350 -0.005 0.000 0.195 217 E C 0.156 176.285 176.600 -0.786 0.000 0.990 217 E CA 1.394 57.588 56.400 -0.344 0.000 0.821 217 E CB 0.142 29.737 29.700 -0.175 0.000 0.750 217 E HN 0.511 nan 8.360 nan 0.000 0.477 218 E N 0.251 119.841 120.200 -1.017 0.000 2.160 218 E HA -0.148 4.199 4.350 -0.005 0.000 0.195 218 E C 1.498 177.701 176.600 -0.662 0.000 0.991 218 E CA 1.438 57.050 56.400 -1.314 0.000 0.810 218 E CB -0.283 28.846 29.700 -0.952 0.000 0.742 218 E HN 0.402 nan 8.360 nan 0.000 0.466 219 F N 0.626 120.235 119.950 -0.569 0.000 2.164 219 F HA 0.193 4.717 4.527 -0.005 0.000 0.287 219 F C 2.137 177.708 175.800 -0.381 0.000 1.086 219 F CA 1.078 58.806 58.000 -0.454 0.000 1.249 219 F CB -0.748 37.976 39.000 -0.461 0.000 1.059 219 F HN -0.009 nan 8.300 nan 0.000 0.490 220 A N -0.339 122.183 122.820 -0.496 0.000 1.908 220 A HA -0.165 4.152 4.320 -0.005 0.000 0.218 220 A C 2.273 179.616 177.584 -0.402 0.000 1.181 220 A CA 2.163 53.919 52.037 -0.470 0.000 0.627 220 A CB -1.300 17.606 19.000 -0.157 0.000 0.818 220 A HN 0.426 nan 8.150 nan 0.000 0.445 221 S N -0.699 114.805 115.700 -0.327 0.000 2.561 221 S HA -0.030 4.438 4.470 -0.005 0.000 0.225 221 S C 1.671 176.144 174.600 -0.212 0.000 0.977 221 S CA 1.256 59.354 58.200 -0.169 0.000 0.926 221 S CB -0.241 62.980 63.200 0.035 0.000 0.769 221 S HN 0.879 nan 8.310 nan 0.000 0.533 222 T N -2.013 112.294 114.554 -0.412 0.000 3.069 222 T HA 0.227 4.574 4.350 -0.005 0.000 0.252 222 T C 0.534 175.063 174.700 -0.286 0.000 1.053 222 T CA -0.312 61.503 62.100 -0.475 0.000 0.964 222 T CB -0.652 67.807 68.868 -0.682 0.000 1.005 222 T HN 0.165 nan 8.240 nan 0.000 0.532 223 C N 3.905 122.980 119.300 -0.376 0.000 2.585 223 C HA 0.449 4.906 4.460 -0.005 0.000 0.406 223 C C -1.810 173.130 174.990 -0.083 0.000 1.312 223 C CA -1.335 57.496 59.018 -0.311 0.000 1.924 223 C CB 0.204 27.598 27.740 -0.577 0.000 2.578 223 C HN 0.420 nan 8.230 nan 0.000 0.580 224 P HA 0.123 nan 4.420 nan 0.000 0.270 224 P C -0.398 176.954 177.300 0.087 0.000 1.223 224 P CA 0.018 63.166 63.100 0.081 0.000 0.785 224 P CB 0.433 32.207 31.700 0.123 0.000 0.923 225 D N 1.263 121.709 120.400 0.076 0.000 2.368 225 D HA -0.026 4.612 4.640 -0.005 0.000 0.240 225 D C 0.870 177.224 176.300 0.088 0.000 1.169 225 D CA 0.030 54.072 54.000 0.070 0.000 0.906 225 D CB 0.313 41.142 40.800 0.048 0.000 1.187 225 D HN 0.324 nan 8.370 nan 0.000 0.435 226 D N 0.519 120.962 120.400 0.072 0.000 2.123 226 D HA -0.155 4.483 4.640 -0.005 0.000 0.196 226 D C 1.649 177.982 176.300 0.056 0.000 0.992 226 D CA 1.106 55.137 54.000 0.052 0.000 0.833 226 D CB 0.145 40.953 40.800 0.013 0.000 0.954 226 D HN 0.356 nan 8.370 nan 0.000 0.455 227 E N 0.726 120.956 120.200 0.051 0.000 2.118 227 E HA -0.152 4.196 4.350 -0.005 0.000 0.195 227 E C 1.989 178.643 176.600 0.089 0.000 0.992 227 E CA 0.698 57.132 56.400 0.057 0.000 0.804 227 E CB -0.154 29.572 29.700 0.045 0.000 0.741 227 E HN 0.414 nan 8.360 nan 0.000 0.458 228 E N 0.453 120.711 120.200 0.096 0.000 2.106 228 E HA -0.067 4.281 4.350 -0.005 0.000 0.192 228 E C 2.363 179.059 176.600 0.160 0.000 0.984 228 E CA 0.394 56.864 56.400 0.116 0.000 0.806 228 E CB -0.197 29.567 29.700 0.108 0.000 0.750 228 E HN 0.350 nan 8.360 nan 0.000 0.458 229 I N 1.051 121.722 120.570 0.169 0.000 2.179 229 I HA -0.256 3.911 4.170 -0.005 0.000 0.242 229 I C 2.229 178.527 176.117 0.302 0.000 1.088 229 I CA 1.205 62.644 61.300 0.232 0.000 1.357 229 I CB -0.288 37.807 38.000 0.158 0.000 1.051 229 I HN 0.073 nan 8.210 nan 0.000 0.409 230 E N 0.889 121.220 120.200 0.220 0.000 2.077 230 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 230 E C 2.343 179.144 176.600 0.335 0.000 0.989 230 E CA 1.094 57.664 56.400 0.282 0.000 0.800 230 E CB -0.115 29.649 29.700 0.108 0.000 0.746 230 E HN 0.445 nan 8.360 nan 0.000 0.452 231 L N 0.552 121.908 121.223 0.221 0.000 2.083 231 L HA -0.177 4.160 4.340 -0.005 0.000 0.209 231 L C 2.511 179.484 176.870 0.172 0.000 1.083 231 L CA 0.956 55.904 54.840 0.179 0.000 0.752 231 L CB -0.410 41.722 42.059 0.122 0.000 0.899 231 L HN 0.156 nan 8.230 nan 0.000 0.433 232 A N -1.305 121.632 122.820 0.195 0.000 2.125 232 A HA -0.190 4.128 4.320 -0.005 0.000 0.219 232 A C 1.700 179.280 177.584 -0.007 0.000 1.156 232 A CA 1.196 53.300 52.037 0.113 0.000 0.671 232 A CB -0.581 18.512 19.000 0.156 0.000 0.794 232 A HN 0.471 nan 8.150 nan 0.000 0.459 233 Y N -0.520 119.840 120.300 0.099 0.000 2.457 233 Y HA 0.137 4.685 4.550 -0.004 0.000 0.263 233 Y C 1.956 177.769 175.900 -0.145 0.000 1.164 233 Y CA 0.143 58.237 58.100 -0.010 0.000 1.274 233 Y CB 0.204 38.685 38.460 0.034 0.000 1.097 233 Y HN 0.410 nan 8.280 nan 0.000 0.523 234 E N 0.153 120.391 120.200 0.064 0.000 2.204 234 E HA -0.204 4.144 4.350 -0.005 0.000 0.195 234 E C 1.064 177.633 176.600 -0.052 0.000 0.990 234 E CA 1.014 57.435 56.400 0.034 0.000 0.821 234 E CB 0.061 29.822 29.700 0.102 0.000 0.750 234 E HN 0.569 nan 8.360 nan 0.000 0.477 235 Q N -0.466 119.291 119.800 -0.073 0.000 2.172 235 Q HA 0.108 4.445 4.340 -0.005 0.000 0.217 235 Q C 0.875 176.800 176.000 -0.124 0.000 0.832 235 Q CA -0.252 55.502 55.803 -0.083 0.000 1.010 235 Q CB 1.312 30.015 28.738 -0.059 0.000 1.133 235 Q HN 0.068 nan 8.270 nan 0.000 0.489 236 V N -0.691 119.120 119.914 -0.170 0.000 2.950 236 V HA 0.237 4.355 4.120 -0.005 0.000 0.231 236 V C 0.736 176.721 176.094 -0.182 0.000 1.205 236 V CA 0.422 62.607 62.300 -0.190 0.000 1.239 236 V CB 0.079 31.711 31.823 -0.318 0.000 1.050 236 V HN 0.235 nan 8.190 nan 0.000 0.498 237 A N 1.376 124.055 122.820 -0.235 0.000 2.498 237 A HA 0.345 4.662 4.320 -0.005 0.000 0.239 237 A C 0.087 177.499 177.584 -0.286 0.000 1.068 237 A CA 0.466 52.289 52.037 -0.355 0.000 0.766 237 A CB -0.059 18.477 19.000 -0.774 0.000 1.003 237 A HN 0.473 nan 8.150 nan 0.000 0.497 238 K N 0.952 121.222 120.400 -0.217 0.000 2.259 238 K HA 0.600 4.918 4.320 -0.005 0.000 0.249 238 K C -0.267 176.272 176.600 -0.102 0.000 0.942 238 K CA -0.540 55.664 56.287 -0.138 0.000 0.816 238 K CB 2.296 34.728 32.500 -0.113 0.000 1.155 238 K HN 0.804 nan 8.250 nan 0.000 0.428 239 A N 2.926 125.718 122.820 -0.048 0.000 2.371 239 A HA 0.328 4.645 4.320 -0.005 0.000 0.257 239 A C -0.019 177.549 177.584 -0.027 0.000 1.089 239 A CA -0.526 51.503 52.037 -0.014 0.000 0.794 239 A CB 0.066 19.075 19.000 0.015 0.000 1.029 239 A HN 0.671 nan 8.150 nan 0.000 0.488 240 L N 2.258 123.468 121.223 -0.021 0.000 2.360 240 L HA 0.372 4.709 4.340 -0.005 0.000 0.276 240 L C 0.596 177.463 176.870 -0.006 0.000 1.121 240 L CA 0.165 54.995 54.840 -0.018 0.000 0.845 240 L CB 0.207 42.261 42.059 -0.010 0.000 1.143 240 L HN 0.993 nan 8.230 nan 0.000 0.452 241 K N 0.000 120.396 120.400 -0.007 0.000 2.780 241 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 241 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 241 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543