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 2cjl_1_B DATA FIRST_RESID 12 DATA SEQUENCE FVVSEAQFDQ MFPSRNSFYT YSGLTAALSA YPGFSNTGSD TVKKQEAAAF DATA SEQUENCE LANVGHETGG LVYVVEQNTA NYPHYcDASQ PYGcPAGNDK YYGRGPVQLS DATA SEQUENCE WNFNYKAAGD ALGIDLLNNP DLVQNDSAVA WKTGLWYWNT QTGPGTMTPH DATA SEQUENCE DAMVNGAGFG ETIRSINGSL EcDGGNPGQV QSRIDNYERF TQLLGVEPGG DATA SEQUENCE NLSc 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.813 175.800 0.022 0.000 0.967 12 F CA 0.000 58.002 58.000 0.003 0.000 1.383 12 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 13 V N 2.077 121.873 119.914 -0.198 0.000 3.078 13 V HA 0.113 4.233 4.120 0.000 0.000 0.265 13 V C 0.141 175.956 176.094 -0.466 0.000 1.122 13 V CA 1.194 63.323 62.300 -0.285 0.000 1.141 13 V CB -0.966 30.746 31.823 -0.184 0.000 0.735 13 V HN 0.357 nan 8.190 nan 0.000 0.498 14 V N 2.546 121.891 119.914 -0.948 0.000 2.347 14 V HA 0.514 4.634 4.120 0.000 0.000 0.280 14 V C 0.631 176.588 176.094 -0.229 0.000 1.021 14 V CA 0.224 62.162 62.300 -0.602 0.000 0.847 14 V CB 1.142 32.584 31.823 -0.634 0.000 0.990 14 V HN 0.636 nan 8.190 nan 0.000 0.444 15 S N 2.777 118.399 115.700 -0.129 0.000 2.624 15 S HA 0.192 4.662 4.470 0.000 0.000 0.263 15 S C 1.111 175.503 174.600 -0.347 0.000 1.287 15 S CA 0.101 58.237 58.200 -0.107 0.000 0.990 15 S CB 1.130 64.260 63.200 -0.116 0.000 0.950 15 S HN 0.822 nan 8.310 nan 0.000 0.561 16 E N 1.014 120.773 120.200 -0.735 0.000 2.085 16 E HA -0.172 4.178 4.350 0.000 0.000 0.194 16 E C 2.122 178.507 176.600 -0.358 0.000 0.994 16 E CA 1.286 57.044 56.400 -1.069 0.000 0.801 16 E CB -0.609 28.608 29.700 -0.806 0.000 0.743 16 E HN 0.829 nan 8.360 nan 0.000 0.453 17 A N 0.573 123.261 122.820 -0.220 0.000 1.902 17 A HA -0.231 4.090 4.320 0.000 0.000 0.217 17 A C 2.057 179.583 177.584 -0.098 0.000 1.181 17 A CA 1.572 53.539 52.037 -0.117 0.000 0.623 17 A CB -0.468 18.475 19.000 -0.096 0.000 0.818 17 A HN 0.324 nan 8.150 nan 0.000 0.443 18 Q N -1.832 117.899 119.800 -0.115 0.000 2.079 18 Q HA -0.136 4.205 4.340 0.000 0.000 0.200 18 Q C 1.902 177.835 176.000 -0.111 0.000 0.974 18 Q CA 1.552 57.277 55.803 -0.129 0.000 0.840 18 Q CB -0.311 28.338 28.738 -0.149 0.000 0.898 18 Q HN 0.737 nan 8.270 nan 0.000 0.430 19 F N 2.011 121.864 119.950 -0.162 0.000 2.126 19 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 19 F C 1.619 177.445 175.800 0.044 0.000 1.096 19 F CA 1.637 59.637 58.000 -0.001 0.000 1.255 19 F CB -0.076 39.008 39.000 0.141 0.000 0.997 19 F HN 0.027 nan 8.300 nan 0.000 0.479 20 D N -0.057 120.381 120.400 0.064 0.000 2.149 20 D HA -0.189 4.451 4.640 0.000 0.000 0.198 20 D C 2.247 178.492 176.300 -0.091 0.000 0.990 20 D CA 1.329 55.327 54.000 -0.004 0.000 0.839 20 D CB -0.325 40.492 40.800 0.028 0.000 0.948 20 D HN 0.492 nan 8.370 nan 0.000 0.460 21 Q N -0.659 119.063 119.800 -0.131 0.000 2.119 21 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 21 Q C 2.276 178.128 176.000 -0.248 0.000 0.972 21 Q CA 0.762 56.474 55.803 -0.153 0.000 0.847 21 Q CB -0.030 28.618 28.738 -0.150 0.000 0.903 21 Q HN 0.356 nan 8.270 nan 0.000 0.433 22 M N -0.684 118.636 119.600 -0.466 0.000 2.229 22 M HA -0.086 4.394 4.480 0.000 0.000 0.264 22 M C 0.027 175.833 176.300 -0.822 0.000 1.063 22 M CA 1.339 56.107 55.300 -0.887 0.000 1.114 22 M CB 0.367 32.019 32.600 -1.579 0.000 1.387 22 M HN 0.035 nan 8.290 nan 0.000 0.420 23 F N -0.534 119.270 119.950 -0.244 0.000 2.584 23 F HA 0.288 4.815 4.527 0.000 0.000 0.328 23 F C -1.792 173.932 175.800 -0.125 0.000 1.407 23 F CA -1.619 56.270 58.000 -0.184 0.000 1.145 23 F CB 0.369 39.159 39.000 -0.351 0.000 1.440 23 F HN -0.073 nan 8.300 nan 0.000 0.580 24 P HA -0.016 nan 4.420 nan 0.000 0.233 24 P C 0.885 178.217 177.300 0.054 0.000 1.167 24 P CA 0.853 63.974 63.100 0.035 0.000 0.770 24 P CB 0.459 32.166 31.700 0.010 0.000 0.837 25 S N -0.572 115.170 115.700 0.070 0.000 2.540 25 S HA 0.088 4.558 4.470 0.000 0.000 0.218 25 S C 0.903 175.534 174.600 0.052 0.000 0.977 25 S CA -0.584 57.646 58.200 0.049 0.000 0.918 25 S CB -0.329 62.892 63.200 0.034 0.000 0.806 25 S HN 0.305 nan 8.310 nan 0.000 0.496 26 R N 2.209 122.763 120.500 0.090 0.000 2.679 26 R HA 0.144 4.484 4.340 0.000 0.000 0.268 26 R C -0.077 176.304 176.300 0.134 0.000 1.044 26 R CA -0.356 55.808 56.100 0.106 0.000 1.105 26 R CB 0.126 30.498 30.300 0.119 0.000 0.989 26 R HN -0.017 nan 8.270 nan 0.000 0.447 27 N N 1.283 120.092 118.700 0.182 0.000 2.454 27 N HA -0.104 4.636 4.740 0.000 0.000 0.260 27 N C 0.584 176.246 175.510 0.254 0.000 1.218 27 N CA 0.638 53.802 53.050 0.190 0.000 0.904 27 N CB 1.019 39.631 38.487 0.208 0.000 1.065 27 N HN 0.769 nan 8.380 nan 0.000 0.462 28 S N 3.706 119.515 115.700 0.181 0.000 2.507 28 S HA -0.145 4.326 4.470 0.000 0.000 0.235 28 S C 1.740 176.448 174.600 0.180 0.000 0.988 28 S CA 0.112 58.419 58.200 0.179 0.000 0.944 28 S CB -0.509 62.767 63.200 0.126 0.000 0.762 28 S HN 0.652 nan 8.310 nan 0.000 0.526 29 F N 2.382 122.338 119.950 0.011 0.000 2.120 29 F HA -0.023 4.504 4.527 0.000 0.000 0.300 29 F C 0.515 176.287 175.800 -0.046 0.000 1.095 29 F CA 0.624 58.562 58.000 -0.103 0.000 1.249 29 F CB -0.547 38.265 39.000 -0.313 0.000 0.995 29 F HN 0.192 nan 8.300 nan 0.000 0.480 30 Y N 1.872 122.187 120.300 0.026 0.000 2.613 30 Y HA 0.228 4.778 4.550 0.000 0.000 0.354 30 Y C 0.734 176.813 175.900 0.299 0.000 1.063 30 Y CA -0.448 57.689 58.100 0.062 0.000 1.384 30 Y CB -0.318 38.260 38.460 0.197 0.000 1.199 30 Y HN -0.034 nan 8.280 nan 0.000 0.517 31 T N -1.162 113.584 114.554 0.320 0.000 2.907 31 T HA 0.083 4.433 4.350 0.000 0.000 0.284 31 T C 0.671 175.403 174.700 0.054 0.000 1.004 31 T CA -0.677 61.556 62.100 0.222 0.000 1.063 31 T CB 0.997 69.903 68.868 0.063 0.000 0.992 31 T HN 0.600 nan 8.240 nan 0.000 0.483 32 Y N 2.636 122.759 120.300 -0.295 0.000 2.224 32 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 32 Y C 2.696 178.342 175.900 -0.424 0.000 1.146 32 Y CA 2.237 59.900 58.100 -0.728 0.000 1.182 32 Y CB -0.609 37.518 38.460 -0.555 0.000 0.983 32 Y HN 0.832 nan 8.280 nan 0.000 0.524 33 S N -0.814 114.777 115.700 -0.182 0.000 2.382 33 S HA -0.131 4.340 4.470 0.000 0.000 0.228 33 S C 2.317 176.772 174.600 -0.241 0.000 1.027 33 S CA 1.044 59.126 58.200 -0.196 0.000 0.991 33 S CB -1.430 61.740 63.200 -0.051 0.000 0.823 33 S HN 0.538 nan 8.310 nan 0.000 0.469 34 G N 1.714 110.414 108.800 -0.167 0.000 2.408 34 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 34 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 34 G C 1.363 176.144 174.900 -0.198 0.000 1.150 34 G CA 0.910 45.975 45.100 -0.059 0.000 0.776 34 G HN 0.473 nan 8.290 nan 0.000 0.542 35 L N 1.765 122.570 121.223 -0.697 0.000 2.027 35 L HA -0.017 4.323 4.340 0.000 0.000 0.206 35 L C 3.084 179.484 176.870 -0.782 0.000 1.074 35 L CA 2.851 57.016 54.840 -1.124 0.000 0.745 35 L CB -1.136 39.866 42.059 -1.762 0.000 0.898 35 L HN 0.341 nan 8.230 nan 0.000 0.433 36 T N -2.912 111.167 114.554 -0.792 0.000 2.867 36 T HA -0.072 4.278 4.350 0.000 0.000 0.268 36 T C 1.929 176.402 174.700 -0.379 0.000 1.057 36 T CA 0.965 62.684 62.100 -0.633 0.000 1.136 36 T CB -0.915 67.605 68.868 -0.579 0.000 0.874 36 T HN 0.363 nan 8.240 nan 0.000 0.466 37 A N 1.912 124.560 122.820 -0.287 0.000 1.933 37 A HA 0.307 4.627 4.320 0.000 0.000 0.218 37 A C 2.782 180.281 177.584 -0.141 0.000 1.175 37 A CA 1.801 53.736 52.037 -0.169 0.000 0.628 37 A CB -1.330 17.603 19.000 -0.113 0.000 0.814 37 A HN 0.772 nan 8.150 nan 0.000 0.444 38 A N -0.360 122.369 122.820 -0.152 0.000 2.015 38 A HA 0.071 4.391 4.320 0.000 0.000 0.219 38 A C 2.036 179.551 177.584 -0.115 0.000 1.163 38 A CA 1.162 53.151 52.037 -0.081 0.000 0.646 38 A CB -0.547 18.455 19.000 0.003 0.000 0.806 38 A HN 0.483 nan 8.150 nan 0.000 0.448 39 L N 0.614 121.709 121.223 -0.213 0.000 2.127 39 L HA -0.210 4.130 4.340 0.000 0.000 0.211 39 L C 2.911 179.734 176.870 -0.079 0.000 1.089 39 L CA 1.497 56.231 54.840 -0.176 0.000 0.757 39 L CB -0.590 41.300 42.059 -0.283 0.000 0.899 39 L HN 0.615 nan 8.230 nan 0.000 0.434 40 S N 0.090 115.733 115.700 -0.095 0.000 2.419 40 S HA -0.158 4.312 4.470 0.000 0.000 0.233 40 S C 2.108 176.639 174.600 -0.115 0.000 1.016 40 S CA 0.815 58.965 58.200 -0.083 0.000 0.974 40 S CB -0.363 62.789 63.200 -0.080 0.000 0.786 40 S HN 0.372 nan 8.310 nan 0.000 0.492 41 A N 0.056 122.795 122.820 -0.135 0.000 2.015 41 A HA 0.194 4.514 4.320 0.000 0.000 0.219 41 A C 0.487 177.676 177.584 -0.659 0.000 1.163 41 A CA 0.568 52.418 52.037 -0.311 0.000 0.646 41 A CB -0.436 18.450 19.000 -0.190 0.000 0.806 41 A HN 0.669 nan 8.150 nan 0.000 0.448 42 Y N -1.579 118.698 120.300 -0.038 0.000 2.592 42 Y HA 0.320 4.870 4.550 -0.000 0.000 0.354 42 Y C -2.116 173.795 175.900 0.017 0.000 1.063 42 Y CA -1.800 56.285 58.100 -0.025 0.000 1.205 42 Y CB 1.211 39.635 38.460 -0.061 0.000 1.106 42 Y HN 0.134 nan 8.280 nan 0.000 0.649 43 P HA -0.103 nan 4.420 nan 0.000 0.222 43 P C 1.669 179.033 177.300 0.107 0.000 1.147 43 P CA 1.379 64.518 63.100 0.066 0.000 0.790 43 P CB 0.412 32.124 31.700 0.021 0.000 0.780 44 G N -1.132 107.742 108.800 0.124 0.000 2.534 44 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 44 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 44 G C 0.175 175.199 174.900 0.207 0.000 1.128 44 G CA -0.274 44.911 45.100 0.142 0.000 0.784 44 G HN 0.241 nan 8.290 nan 0.000 0.542 45 F N 2.688 122.671 119.950 0.056 0.000 2.504 45 F HA 0.322 4.850 4.527 0.001 0.000 0.369 45 F C 1.479 177.370 175.800 0.152 0.000 1.082 45 F CA -0.127 57.933 58.000 0.101 0.000 1.216 45 F CB 0.744 39.738 39.000 -0.010 0.000 1.108 45 F HN 0.313 nan 8.300 nan 0.000 0.554 46 S N 2.309 117.630 115.700 -0.633 0.000 3.473 46 S HA -0.363 4.107 4.470 0.000 0.000 0.339 46 S C 0.116 174.668 174.600 -0.080 0.000 1.148 46 S CA 1.546 59.504 58.200 -0.403 0.000 0.969 46 S CB -2.391 60.515 63.200 -0.489 0.000 0.936 46 S HN 0.963 nan 8.310 nan 0.000 0.530 47 N N -0.484 118.225 118.700 0.014 0.000 2.217 47 N HA 0.246 4.986 4.740 0.000 0.000 0.239 47 N C -1.083 174.475 175.510 0.081 0.000 1.330 47 N CA 0.271 53.354 53.050 0.055 0.000 0.838 47 N CB 1.341 39.868 38.487 0.067 0.000 1.287 47 N HN 0.471 nan 8.380 nan 0.000 0.498 48 T N 0.031 114.649 114.554 0.105 0.000 2.792 48 T HA 0.707 5.057 4.350 0.000 0.000 0.280 48 T C 0.346 175.082 174.700 0.060 0.000 0.990 48 T CA 0.049 62.213 62.100 0.107 0.000 0.960 48 T CB 1.479 70.457 68.868 0.184 0.000 0.939 48 T HN 0.381 nan 8.240 nan 0.000 0.439 49 G N 2.820 111.646 108.800 0.044 0.000 2.660 49 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 49 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 49 G C 0.067 174.982 174.900 0.025 0.000 1.345 49 G CA -0.465 44.652 45.100 0.028 0.000 0.877 49 G HN 1.399 nan 8.290 nan 0.000 0.549 50 S N -0.306 115.407 115.700 0.020 0.000 2.580 50 S HA 0.344 4.814 4.470 0.000 0.000 0.266 50 S C 1.024 175.633 174.600 0.015 0.000 1.354 50 S CA 0.893 59.103 58.200 0.016 0.000 1.008 50 S CB 1.210 64.419 63.200 0.015 0.000 0.898 50 S HN 0.603 nan 8.310 nan 0.000 0.555 51 D N 1.310 121.715 120.400 0.008 0.000 2.218 51 D HA -0.053 4.587 4.640 0.000 0.000 0.204 51 D C 1.817 178.118 176.300 0.000 0.000 0.976 51 D CA 1.423 55.424 54.000 0.001 0.000 0.853 51 D CB -0.622 40.175 40.800 -0.004 0.000 0.939 51 D HN 0.704 nan 8.370 nan 0.000 0.481 52 T N 0.152 114.710 114.554 0.007 0.000 2.737 52 T HA -0.076 4.274 4.350 0.000 0.000 0.265 52 T C 2.250 176.971 174.700 0.034 0.000 1.038 52 T CA 0.593 62.702 62.100 0.014 0.000 1.144 52 T CB -0.203 68.675 68.868 0.016 0.000 0.866 52 T HN -0.026 nan 8.240 nan 0.000 0.434 53 V N 1.544 121.481 119.914 0.039 0.000 2.407 53 V HA -0.182 3.938 4.120 0.000 0.000 0.248 53 V C 2.427 178.554 176.094 0.055 0.000 1.055 53 V CA 1.590 63.924 62.300 0.057 0.000 1.049 53 V CB -0.487 31.361 31.823 0.041 0.000 0.662 53 V HN 0.476 nan 8.190 nan 0.000 0.455 54 K N -0.186 120.229 120.400 0.025 0.000 2.026 54 K HA -0.163 4.157 4.320 0.000 0.000 0.208 54 K C 2.296 178.883 176.600 -0.021 0.000 1.048 54 K CA 1.244 57.527 56.287 -0.007 0.000 0.929 54 K CB -0.205 32.288 32.500 -0.013 0.000 0.713 54 K HN 0.354 nan 8.250 nan 0.000 0.439 55 K N 1.068 121.462 120.400 -0.009 0.000 2.057 55 K HA -0.145 4.175 4.320 0.000 0.000 0.206 55 K C 2.224 178.858 176.600 0.057 0.000 1.050 55 K CA 1.334 57.611 56.287 -0.018 0.000 0.935 55 K CB -0.107 32.372 32.500 -0.035 0.000 0.715 55 K HN 0.269 nan 8.250 nan 0.000 0.439 56 Q N 0.708 120.575 119.800 0.111 0.000 2.096 56 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 56 Q C 2.167 178.382 176.000 0.359 0.000 0.982 56 Q CA 1.532 57.488 55.803 0.256 0.000 0.850 56 Q CB -0.043 28.853 28.738 0.264 0.000 0.901 56 Q HN 0.369 nan 8.270 nan 0.000 0.422 57 E N 0.202 120.555 120.200 0.254 0.000 2.051 57 E HA -0.222 4.128 4.350 0.000 0.000 0.192 57 E C 1.932 178.682 176.600 0.250 0.000 0.991 57 E CA 0.996 57.590 56.400 0.323 0.000 0.799 57 E CB -0.086 29.747 29.700 0.221 0.000 0.748 57 E HN 0.352 nan 8.360 nan 0.000 0.449 58 A N 1.324 124.192 122.820 0.080 0.000 1.883 58 A HA -0.163 4.157 4.320 0.000 0.000 0.217 58 A C 2.439 180.216 177.584 0.321 0.000 1.186 58 A CA 2.099 54.234 52.037 0.163 0.000 0.624 58 A CB -0.979 18.024 19.000 0.006 0.000 0.822 58 A HN 0.433 nan 8.150 nan 0.000 0.444 59 A N -0.220 122.769 122.820 0.281 0.000 1.908 59 A HA 0.097 4.417 4.320 0.000 0.000 0.218 59 A C 2.523 180.461 177.584 0.590 0.000 1.181 59 A CA 2.386 54.655 52.037 0.387 0.000 0.627 59 A CB -1.072 18.074 19.000 0.243 0.000 0.818 59 A HN 1.126 nan 8.150 nan 0.000 0.445 60 A N -1.198 122.005 122.820 0.639 0.000 1.902 60 A HA -0.017 4.303 4.320 0.000 0.000 0.217 60 A C 2.049 179.934 177.584 0.501 0.000 1.181 60 A CA 1.642 54.086 52.037 0.680 0.000 0.623 60 A CB -0.735 18.724 19.000 0.765 0.000 0.818 60 A HN 0.714 nan 8.150 nan 0.000 0.443 61 F N 0.712 120.584 119.950 -0.130 0.000 2.069 61 F HA -0.153 4.374 4.527 0.000 0.000 0.298 61 F C 1.877 177.757 175.800 0.134 0.000 1.113 61 F CA 1.870 59.523 58.000 -0.577 0.000 1.214 61 F CB -0.414 38.178 39.000 -0.680 0.000 0.978 61 F HN 0.133 nan 8.300 nan 0.000 0.474 62 L N -0.295 121.085 121.223 0.261 0.000 2.156 62 L HA -0.105 4.235 4.340 0.000 0.000 0.208 62 L C 2.743 179.984 176.870 0.618 0.000 1.095 62 L CA 0.894 56.001 54.840 0.443 0.000 0.770 62 L CB -1.134 41.297 42.059 0.621 0.000 0.914 62 L HN 0.262 nan 8.230 nan 0.000 0.439 63 A N 0.304 123.439 122.820 0.525 0.000 1.877 63 A HA -0.202 4.118 4.320 0.000 0.000 0.216 63 A C 2.106 179.855 177.584 0.274 0.000 1.186 63 A CA 1.712 53.875 52.037 0.211 0.000 0.620 63 A CB -0.538 18.556 19.000 0.156 0.000 0.822 63 A HN 0.415 nan 8.150 nan 0.000 0.443 64 N N 0.170 119.071 118.700 0.336 0.000 2.120 64 N HA -0.129 4.612 4.740 0.000 0.000 0.188 64 N C 1.805 177.427 175.510 0.188 0.000 1.024 64 N CA 1.648 54.869 53.050 0.286 0.000 0.852 64 N CB -0.414 38.287 38.487 0.357 0.000 1.003 64 N HN 0.255 nan 8.380 nan 0.000 0.424 65 V N 1.197 121.141 119.914 0.051 0.000 2.332 65 V HA -0.195 3.925 4.120 0.000 0.000 0.248 65 V C 2.497 178.644 176.094 0.088 0.000 1.055 65 V CA 2.092 64.367 62.300 -0.041 0.000 1.038 65 V CB -1.213 30.473 31.823 -0.227 0.000 0.651 65 V HN 0.357 nan 8.190 nan 0.000 0.450 66 G N -1.142 107.843 108.800 0.308 0.000 2.440 66 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 66 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 66 G C 1.446 176.470 174.900 0.207 0.000 1.154 66 G CA 1.340 46.660 45.100 0.366 0.000 0.767 66 G HN 0.663 nan 8.290 nan 0.000 0.552 67 H N 0.523 119.660 119.070 0.112 0.000 2.357 67 H HA 0.038 4.594 4.556 0.000 0.000 0.301 67 H C 2.325 177.700 175.328 0.078 0.000 1.082 67 H CA 1.694 57.795 56.048 0.088 0.000 1.342 67 H CB 0.178 29.996 29.762 0.092 0.000 1.389 67 H HN 0.226 nan 8.280 nan 0.000 0.511 68 E N -0.629 119.598 120.200 0.046 0.000 2.285 68 E HA -0.048 4.302 4.350 0.000 0.000 0.194 68 E C 1.512 178.100 176.600 -0.019 0.000 0.997 68 E CA 1.354 57.742 56.400 -0.019 0.000 0.845 68 E CB 0.081 29.802 29.700 0.035 0.000 0.782 68 E HN 0.724 nan 8.360 nan 0.000 0.491 69 T N -3.685 110.876 114.554 0.012 0.000 3.084 69 T HA 0.372 4.722 4.350 0.000 0.000 0.270 69 T C 1.108 175.921 174.700 0.188 0.000 1.008 69 T CA 0.222 62.368 62.100 0.077 0.000 0.900 69 T CB 0.559 69.395 68.868 -0.054 0.000 1.084 69 T HN 0.118 nan 8.240 nan 0.000 0.538 70 G N 1.172 110.058 108.800 0.144 0.000 2.351 70 G HA2 0.223 4.183 3.960 0.000 0.000 0.297 70 G HA3 0.223 4.183 3.960 0.000 0.000 0.297 70 G C 0.993 175.963 174.900 0.117 0.000 1.054 70 G CA 0.076 45.283 45.100 0.179 0.000 1.123 70 G HN 1.770 nan 8.290 nan 0.000 0.512 71 G N -0.694 108.194 108.800 0.146 0.000 2.249 71 G HA2 -0.080 3.880 3.960 0.000 0.000 0.273 71 G HA3 -0.080 3.880 3.960 0.000 0.000 0.273 71 G C 0.966 175.941 174.900 0.124 0.000 1.036 71 G CA 0.534 45.784 45.100 0.250 0.000 0.824 71 G HN 2.023 nan 8.290 nan 0.000 0.504 72 L N -3.453 117.707 121.223 -0.105 0.000 4.429 72 L HA -0.289 4.051 4.340 0.000 0.000 0.422 72 L C 2.184 179.035 176.870 -0.031 0.000 1.149 72 L CA 0.745 55.377 54.840 -0.346 0.000 0.972 72 L CB -1.825 39.809 42.059 -0.709 0.000 2.059 72 L HN 0.307 nan 8.230 nan 0.000 0.870 73 V N -1.381 118.481 119.914 -0.086 0.000 2.427 73 V HA -0.173 3.947 4.120 0.000 0.000 0.248 73 V C 0.966 176.833 176.094 -0.378 0.000 1.051 73 V CA 1.798 63.926 62.300 -0.285 0.000 1.048 73 V CB -0.371 31.128 31.823 -0.541 0.000 0.666 73 V HN 0.336 nan 8.190 nan 0.000 0.456 74 Y N -1.939 118.443 120.300 0.137 0.000 2.360 74 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 74 Y C 0.856 176.877 175.900 0.202 0.000 1.039 74 Y CA -0.534 57.637 58.100 0.117 0.000 1.109 74 Y CB 1.668 40.161 38.460 0.055 0.000 1.201 74 Y HN -0.268 nan 8.280 nan 0.000 0.458 75 V N 2.176 122.221 119.914 0.218 0.000 2.672 75 V HA -0.002 4.118 4.120 0.000 0.000 0.242 75 V C 0.366 176.485 176.094 0.041 0.000 1.059 75 V CA 0.524 62.840 62.300 0.027 0.000 1.081 75 V CB 0.282 31.865 31.823 -0.401 0.000 0.752 75 V HN 0.595 nan 8.190 nan 0.000 0.472 76 V N -1.413 118.544 119.914 0.072 0.000 2.881 76 V HA 0.561 4.681 4.120 0.000 0.000 0.316 76 V C -0.077 176.073 176.094 0.093 0.000 1.070 76 V CA -1.106 61.252 62.300 0.096 0.000 0.976 76 V CB 1.746 33.628 31.823 0.098 0.000 1.038 76 V HN 0.397 nan 8.190 nan 0.000 0.446 77 E N 1.737 122.000 120.200 0.104 0.000 2.529 77 E HA -0.012 4.338 4.350 0.000 0.000 0.259 77 E C 0.745 177.389 176.600 0.072 0.000 0.966 77 E CA 0.370 56.824 56.400 0.090 0.000 0.937 77 E CB 0.745 30.536 29.700 0.151 0.000 0.923 77 E HN 0.812 nan 8.360 nan 0.000 0.468 78 Q N 2.700 122.457 119.800 -0.071 0.000 2.187 78 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 78 Q C 0.376 176.280 176.000 -0.160 0.000 0.957 78 Q CA 0.338 56.044 55.803 -0.162 0.000 0.857 78 Q CB 0.089 28.640 28.738 -0.312 0.000 0.929 78 Q HN 0.404 nan 8.270 nan 0.000 0.453 79 N N 1.655 120.290 118.700 -0.109 0.000 2.605 79 N HA -0.031 4.709 4.740 0.000 0.000 0.258 79 N C 0.638 175.980 175.510 -0.280 0.000 1.156 79 N CA 0.256 53.220 53.050 -0.143 0.000 1.008 79 N CB 0.786 39.237 38.487 -0.060 0.000 1.354 79 N HN 0.201 nan 8.380 nan 0.000 0.509 80 T N -0.290 113.946 114.554 -0.531 0.000 2.962 80 T HA -0.081 4.269 4.350 0.000 0.000 0.270 80 T C 1.714 175.972 174.700 -0.736 0.000 1.088 80 T CA 0.945 62.374 62.100 -1.117 0.000 1.127 80 T CB -0.059 68.247 68.868 -0.937 0.000 0.883 80 T HN 0.299 nan 8.240 nan 0.000 0.493 81 A N 2.301 124.880 122.820 -0.401 0.000 2.070 81 A HA -0.057 4.263 4.320 0.000 0.000 0.220 81 A C 2.251 179.604 177.584 -0.385 0.000 1.159 81 A CA 1.322 53.185 52.037 -0.291 0.000 0.656 81 A CB -0.641 18.253 19.000 -0.177 0.000 0.800 81 A HN 0.525 nan 8.150 nan 0.000 0.453 82 N N -1.139 117.351 118.700 -0.350 0.000 2.494 82 N HA -0.021 4.719 4.740 0.000 0.000 0.182 82 N C 1.203 176.525 175.510 -0.314 0.000 1.076 82 N CA 0.587 53.315 53.050 -0.537 0.000 0.908 82 N CB -0.518 37.949 38.487 -0.033 0.000 0.967 82 N HN 0.745 nan 8.380 nan 0.000 0.449 83 Y N 1.031 121.190 120.300 -0.235 0.000 2.151 83 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 83 Y C -0.522 175.363 175.900 -0.025 0.000 1.166 83 Y CA 0.721 58.814 58.100 -0.012 0.000 1.163 83 Y CB -1.064 37.341 38.460 -0.091 0.000 0.974 83 Y HN 0.166 nan 8.280 nan 0.000 0.511 84 P HA -0.086 nan 4.420 nan 0.000 0.237 84 P C 0.129 177.424 177.300 -0.008 0.000 1.178 84 P CA 1.454 64.568 63.100 0.022 0.000 0.766 84 P CB -0.209 31.509 31.700 0.031 0.000 0.876 85 H N -2.780 116.086 119.070 -0.340 0.000 2.556 85 H HA 0.063 4.619 4.556 0.000 0.000 0.268 85 H C 0.418 175.149 175.328 -0.995 0.000 0.996 85 H CA 0.340 56.019 56.048 -0.616 0.000 1.157 85 H CB -0.164 29.123 29.762 -0.793 0.000 1.355 85 H HN 0.277 nan 8.280 nan 0.000 0.597 86 Y N -0.790 119.260 120.300 -0.416 0.000 2.636 86 Y HA 0.157 4.707 4.550 0.000 0.000 0.260 86 Y C 0.462 176.162 175.900 -0.334 0.000 1.177 86 Y CA -0.680 56.856 58.100 -0.939 0.000 1.209 86 Y CB 0.567 38.590 38.460 -0.728 0.000 1.166 86 Y HN 0.135 nan 8.280 nan 0.000 0.531 87 c N 2.216 120.835 118.600 0.031 0.000 2.246 87 c HA 0.289 4.859 4.570 0.000 0.000 0.329 87 c C 0.062 174.340 174.090 0.313 0.000 1.221 87 c CA -0.782 55.648 56.329 0.168 0.000 1.697 87 c CB -1.076 41.521 42.510 0.145 0.000 2.312 87 c HN 0.369 nan 8.230 nan 0.000 0.509 88 D N 4.228 124.899 120.400 0.452 0.000 2.422 88 D HA 0.323 4.963 4.640 0.000 0.000 0.227 88 D C 0.900 177.302 176.300 0.171 0.000 1.190 88 D CA 0.061 54.303 54.000 0.403 0.000 0.905 88 D CB 1.206 42.322 40.800 0.526 0.000 1.034 88 D HN 0.716 nan 8.370 nan 0.000 0.507 89 A N 2.828 125.718 122.820 0.118 0.000 2.168 89 A HA -0.085 4.235 4.320 0.000 0.000 0.215 89 A C 2.061 179.641 177.584 -0.006 0.000 1.152 89 A CA 1.099 53.163 52.037 0.045 0.000 0.716 89 A CB -0.361 18.670 19.000 0.052 0.000 0.794 89 A HN 0.562 nan 8.150 nan 0.000 0.465 90 S N -0.510 115.187 115.700 -0.005 0.000 2.453 90 S HA -0.057 4.413 4.470 0.000 0.000 0.231 90 S C 0.838 175.367 174.600 -0.119 0.000 1.005 90 S CA 0.131 58.303 58.200 -0.047 0.000 0.949 90 S CB -0.309 62.869 63.200 -0.037 0.000 0.774 90 S HN 0.523 nan 8.310 nan 0.000 0.510 91 Q N 2.420 122.105 119.800 -0.192 0.000 2.300 91 Q HA 0.179 4.520 4.340 0.000 0.000 0.280 91 Q C -1.471 174.253 176.000 -0.461 0.000 1.033 91 Q CA -1.619 53.907 55.803 -0.462 0.000 0.903 91 Q CB 0.470 28.715 28.738 -0.822 0.000 1.195 91 Q HN 0.290 nan 8.270 nan 0.000 0.386 92 P HA -0.177 nan 4.420 nan 0.000 0.219 92 P C 0.736 177.967 177.300 -0.114 0.000 1.146 92 P CA 1.571 64.567 63.100 -0.173 0.000 0.808 92 P CB -0.085 31.578 31.700 -0.061 0.000 0.779 93 Y N -1.393 118.922 120.300 0.025 0.000 2.511 93 Y HA 0.449 4.999 4.550 0.000 0.000 0.279 93 Y C 1.480 177.389 175.900 0.015 0.000 1.157 93 Y CA -0.506 57.606 58.100 0.020 0.000 1.300 93 Y CB -1.275 37.197 38.460 0.020 0.000 1.052 93 Y HN 0.067 nan 8.280 nan 0.000 0.529 94 G N 0.439 109.188 108.800 -0.086 0.000 2.564 94 G HA2 -0.315 3.645 3.960 0.000 0.000 0.273 94 G HA3 -0.315 3.645 3.960 0.000 0.000 0.273 94 G C -0.511 174.424 174.900 0.059 0.000 1.242 94 G CA 0.034 45.131 45.100 -0.006 0.000 0.951 94 G HN 0.600 nan 8.290 nan 0.000 0.564 95 c N 1.893 120.541 118.600 0.081 0.000 3.495 95 c HA 0.479 5.050 4.570 0.000 0.000 0.201 95 c C -0.536 173.697 174.090 0.239 0.000 1.408 95 c CA 0.040 56.452 56.329 0.137 0.000 1.367 95 c CB 0.788 43.401 42.510 0.172 0.000 1.845 95 c HN 0.668 nan 8.230 nan 0.000 0.500 96 P HA -0.105 nan 4.420 nan 0.000 0.220 96 P C 1.402 178.767 177.300 0.109 0.000 1.148 96 P CA 1.508 64.691 63.100 0.138 0.000 0.803 96 P CB 0.293 32.063 31.700 0.117 0.000 0.782 97 A N -0.441 122.461 122.820 0.138 0.000 2.119 97 A HA 0.395 4.715 4.320 0.000 0.000 0.217 97 A C 1.140 178.682 177.584 -0.070 0.000 1.153 97 A CA 1.076 53.085 52.037 -0.046 0.000 0.692 97 A CB -0.946 17.891 19.000 -0.272 0.000 0.799 97 A HN 0.414 nan 8.150 nan 0.000 0.458 98 G N -1.599 107.226 108.800 0.041 0.000 2.453 98 G HA2 0.026 3.986 3.960 0.000 0.000 0.665 98 G HA3 0.026 3.986 3.960 0.000 0.000 0.665 98 G C -0.177 174.788 174.900 0.108 0.000 1.411 98 G CA -0.142 44.979 45.100 0.035 0.000 0.889 98 G HN 0.037 nan 8.290 nan 0.000 0.651 99 N N 0.444 119.211 118.700 0.110 0.000 2.205 99 N HA -0.074 4.666 4.740 0.000 0.000 0.186 99 N C 1.549 177.143 175.510 0.139 0.000 1.015 99 N CA 1.862 54.995 53.050 0.140 0.000 0.862 99 N CB 0.016 38.560 38.487 0.095 0.000 0.986 99 N HN 0.807 nan 8.380 nan 0.000 0.429 100 D N -1.145 119.307 120.400 0.087 0.000 2.427 100 D HA 0.106 4.746 4.640 0.000 0.000 0.224 100 D C 0.431 176.777 176.300 0.077 0.000 1.157 100 D CA 0.033 54.102 54.000 0.116 0.000 0.828 100 D CB 0.155 41.030 40.800 0.124 0.000 0.974 100 D HN -0.111 nan 8.370 nan 0.000 0.498 101 K N -0.523 119.780 120.400 -0.163 0.000 2.387 101 K HA 0.198 4.518 4.320 0.000 0.000 0.203 101 K C -0.428 175.434 176.600 -1.229 0.000 1.030 101 K CA -0.097 55.830 56.287 -0.601 0.000 1.099 101 K CB 0.051 32.133 32.500 -0.697 0.000 0.863 101 K HN 0.145 nan 8.250 nan 0.000 0.529 102 Y N -0.029 119.960 120.300 -0.519 0.000 2.720 102 Y HA 0.186 4.736 4.550 0.000 0.000 0.268 102 Y C -0.142 175.406 175.900 -0.585 0.000 1.142 102 Y CA -1.530 56.152 58.100 -0.697 0.000 1.193 102 Y CB -0.342 37.870 38.460 -0.414 0.000 1.176 102 Y HN -0.038 nan 8.280 nan 0.000 0.542 103 Y N -1.213 118.804 120.300 -0.472 0.000 2.258 103 Y HA 0.580 5.130 4.550 0.000 0.000 0.345 103 Y C 1.107 176.701 175.900 -0.511 0.000 1.303 103 Y CA -1.681 56.008 58.100 -0.685 0.000 1.537 103 Y CB 0.003 37.906 38.460 -0.928 0.000 1.383 103 Y HN 0.118 nan 8.280 nan 0.000 0.606 104 G N 1.559 110.203 108.800 -0.259 0.000 2.340 104 G HA2 0.392 4.352 3.960 0.000 0.000 0.245 104 G HA3 0.392 4.352 3.960 0.000 0.000 0.245 104 G C -0.503 174.399 174.900 0.003 0.000 1.294 104 G CA -0.789 44.234 45.100 -0.128 0.000 0.896 104 G HN 0.684 nan 8.290 nan 0.000 0.522 105 R N 1.413 121.901 120.500 -0.020 0.000 2.651 105 R HA 0.668 5.008 4.340 0.000 0.000 0.278 105 R C 0.368 176.665 176.300 -0.004 0.000 1.010 105 R CA 0.036 56.131 56.100 -0.009 0.000 0.896 105 R CB 2.126 32.402 30.300 -0.039 0.000 1.211 105 R HN 1.260 nan 8.270 nan 0.000 0.456 106 G N 2.472 111.293 108.800 0.035 0.000 2.741 106 G HA2 -0.209 3.751 3.960 0.000 0.000 0.222 106 G HA3 -0.209 3.751 3.960 0.000 0.000 0.222 106 G C -2.025 172.917 174.900 0.071 0.000 1.364 106 G CA -0.684 44.474 45.100 0.097 0.000 0.866 106 G HN 0.439 nan 8.290 nan 0.000 0.555 107 P HA -0.019 nan 4.420 nan 0.000 0.218 107 P C 1.667 178.905 177.300 -0.103 0.000 1.148 107 P CA 2.686 65.643 63.100 -0.238 0.000 0.822 107 P CB -0.181 31.267 31.700 -0.420 0.000 0.784 108 V N -5.580 114.322 119.914 -0.021 0.000 3.319 108 V HA 0.271 4.391 4.120 0.000 0.000 0.317 108 V C 0.299 176.347 176.094 -0.076 0.000 1.411 108 V CA -0.295 61.985 62.300 -0.033 0.000 1.112 108 V CB -0.749 31.068 31.823 -0.010 0.000 1.031 108 V HN -0.083 nan 8.190 nan 0.000 0.448 109 Q N 0.198 119.971 119.800 -0.044 0.000 2.452 109 Q HA -0.212 4.128 4.340 0.000 0.000 0.318 109 Q C -0.056 175.891 176.000 -0.090 0.000 1.386 109 Q CA 0.768 56.542 55.803 -0.049 0.000 0.872 109 Q CB -1.399 27.319 28.738 -0.033 0.000 1.151 109 Q HN 0.759 nan 8.270 nan 0.000 0.417 110 L N 0.605 121.764 121.223 -0.107 0.000 2.601 110 L HA 0.021 4.362 4.340 0.000 0.000 0.277 110 L C 0.031 176.824 176.870 -0.128 0.000 1.219 110 L CA 1.181 55.919 54.840 -0.169 0.000 0.915 110 L CB 0.580 42.422 42.059 -0.363 0.000 1.160 110 L HN 0.278 nan 8.230 nan 0.000 0.494 111 S N 3.380 119.057 115.700 -0.039 0.000 2.569 111 S HA 0.755 5.225 4.470 0.000 0.000 0.280 111 S C -1.870 172.830 174.600 0.166 0.000 1.111 111 S CA -0.482 57.672 58.200 -0.077 0.000 0.887 111 S CB 1.134 64.059 63.200 -0.458 0.000 1.095 111 S HN 0.668 nan 8.310 nan 0.000 0.476 112 W N 2.057 123.359 121.300 0.003 0.000 3.078 112 W HA -0.204 4.456 4.660 0.000 0.000 0.465 112 W C 0.896 177.271 176.519 -0.241 0.000 1.856 112 W CA -0.004 57.206 57.345 -0.225 0.000 0.459 112 W CB -0.854 28.030 29.460 -0.961 0.000 2.859 112 W HN 0.925 nan 8.180 nan 0.000 0.416 113 N N 1.823 120.434 118.700 -0.148 0.000 2.094 113 N HA -0.275 4.465 4.740 0.000 0.000 0.191 113 N C 1.404 176.931 175.510 0.028 0.000 1.023 113 N CA 2.700 55.474 53.050 -0.459 0.000 0.857 113 N CB -1.137 36.978 38.487 -0.621 0.000 1.013 113 N HN 0.622 nan 8.380 nan 0.000 0.426 114 F N 0.273 120.410 119.950 0.311 0.000 2.293 114 F HA 0.173 4.700 4.527 0.000 0.000 0.300 114 F C 1.807 177.737 175.800 0.216 0.000 1.086 114 F CA 0.565 58.750 58.000 0.309 0.000 1.375 114 F CB -0.813 38.345 39.000 0.264 0.000 1.045 114 F HN -0.125 nan 8.300 nan 0.000 0.516 115 N N -0.065 118.687 118.700 0.087 0.000 2.290 115 N HA -0.117 4.623 4.740 0.000 0.000 0.179 115 N C 1.707 177.137 175.510 -0.134 0.000 1.016 115 N CA 1.129 54.270 53.050 0.151 0.000 0.871 115 N CB -0.669 37.943 38.487 0.208 0.000 0.987 115 N HN 0.355 nan 8.380 nan 0.000 0.431 116 Y N 1.597 121.835 120.300 -0.103 0.000 2.181 116 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 116 Y C 2.482 178.259 175.900 -0.204 0.000 1.146 116 Y CA 1.343 59.363 58.100 -0.132 0.000 1.164 116 Y CB -0.175 38.305 38.460 0.033 0.000 0.982 116 Y HN -0.041 nan 8.280 nan 0.000 0.515 117 K N 0.633 120.999 120.400 -0.057 0.000 2.002 117 K HA -0.148 4.172 4.320 0.000 0.000 0.209 117 K C 2.222 178.691 176.600 -0.219 0.000 1.048 117 K CA 1.660 57.807 56.287 -0.232 0.000 0.930 117 K CB -0.815 31.360 32.500 -0.541 0.000 0.714 117 K HN 0.159 nan 8.250 nan 0.000 0.438 118 A N 0.590 123.325 122.820 -0.143 0.000 1.877 118 A HA -0.061 4.259 4.320 0.000 0.000 0.216 118 A C 2.412 179.717 177.584 -0.466 0.000 1.186 118 A CA 2.297 54.272 52.037 -0.103 0.000 0.620 118 A CB -1.229 17.901 19.000 0.218 0.000 0.822 118 A HN 0.471 nan 8.150 nan 0.000 0.443 119 A N -0.512 121.656 122.820 -1.085 0.000 1.877 119 A HA 0.103 4.423 4.320 0.000 0.000 0.216 119 A C 2.450 179.615 177.584 -0.698 0.000 1.186 119 A CA 2.035 53.079 52.037 -1.656 0.000 0.620 119 A CB -1.469 16.622 19.000 -1.515 0.000 0.822 119 A HN 0.764 nan 8.150 nan 0.000 0.443 120 G N -0.209 108.339 108.800 -0.420 0.000 2.421 120 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 120 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 120 G C 1.141 175.941 174.900 -0.167 0.000 1.171 120 G CA 1.261 46.229 45.100 -0.220 0.000 0.775 120 G HN 0.455 nan 8.290 nan 0.000 0.543 121 D N 0.987 121.288 120.400 -0.165 0.000 2.123 121 D HA -0.048 4.592 4.640 0.000 0.000 0.196 121 D C 2.788 179.055 176.300 -0.054 0.000 0.992 121 D CA 1.294 55.240 54.000 -0.091 0.000 0.833 121 D CB -0.437 40.324 40.800 -0.066 0.000 0.954 121 D HN 0.321 nan 8.370 nan 0.000 0.455 122 A N 0.199 122.985 122.820 -0.058 0.000 1.930 122 A HA -0.039 4.281 4.320 0.000 0.000 0.217 122 A C 2.237 179.829 177.584 0.012 0.000 1.175 122 A CA 0.759 52.827 52.037 0.052 0.000 0.627 122 A CB -0.494 18.660 19.000 0.257 0.000 0.815 122 A HN 0.223 nan 8.150 nan 0.000 0.443 123 L N -1.349 119.844 121.223 -0.049 0.000 2.529 123 L HA 0.220 4.560 4.340 0.000 0.000 0.223 123 L C 1.518 178.358 176.870 -0.049 0.000 1.113 123 L CA 0.478 55.295 54.840 -0.039 0.000 0.861 123 L CB -0.154 41.882 42.059 -0.038 0.000 1.012 123 L HN 0.549 nan 8.230 nan 0.000 0.461 124 G N 1.535 110.304 108.800 -0.053 0.000 2.225 124 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 124 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 124 G C -0.133 174.742 174.900 -0.042 0.000 1.060 124 G CA 0.070 45.143 45.100 -0.045 0.000 0.833 124 G HN 0.318 nan 8.290 nan 0.000 0.498 125 I N -0.480 120.059 120.570 -0.052 0.000 2.619 125 I HA 0.283 4.453 4.170 0.000 0.000 0.292 125 I C -0.723 175.366 176.117 -0.048 0.000 1.100 125 I CA -1.015 60.260 61.300 -0.042 0.000 1.043 125 I CB 2.045 40.023 38.000 -0.036 0.000 1.239 125 I HN -0.020 nan 8.210 nan 0.000 0.420 126 D N 6.383 126.764 120.400 -0.033 0.000 2.508 126 D HA 0.199 4.839 4.640 0.000 0.000 0.224 126 D C 0.804 177.099 176.300 -0.009 0.000 1.171 126 D CA 0.220 54.203 54.000 -0.029 0.000 1.006 126 D CB 0.547 41.334 40.800 -0.021 0.000 1.073 126 D HN 0.465 nan 8.370 nan 0.000 0.513 127 L N 2.532 123.755 121.223 -0.001 0.000 2.313 127 L HA -0.060 4.280 4.340 0.000 0.000 0.214 127 L C 2.148 179.109 176.870 0.151 0.000 1.119 127 L CA 0.065 54.951 54.840 0.076 0.000 0.809 127 L CB -0.128 41.981 42.059 0.082 0.000 0.933 127 L HN 0.332 nan 8.230 nan 0.000 0.449 128 L N 0.629 121.911 121.223 0.098 0.000 2.046 128 L HA -0.223 4.118 4.340 0.000 0.000 0.208 128 L C 2.124 179.084 176.870 0.149 0.000 1.077 128 L CA 1.953 56.879 54.840 0.144 0.000 0.747 128 L CB -0.523 41.531 42.059 -0.008 0.000 0.896 128 L HN 0.280 nan 8.230 nan 0.000 0.432 129 N N -0.829 117.906 118.700 0.059 0.000 2.142 129 N HA -0.174 4.566 4.740 0.000 0.000 0.186 129 N C 0.519 176.018 175.510 -0.018 0.000 1.023 129 N CA 1.053 54.121 53.050 0.030 0.000 0.852 129 N CB 0.037 38.531 38.487 0.011 0.000 0.998 129 N HN 0.275 nan 8.380 nan 0.000 0.424 130 N N -0.530 118.152 118.700 -0.030 0.000 2.791 130 N HA 0.256 4.996 4.740 0.000 0.000 0.265 130 N C -2.356 173.100 175.510 -0.090 0.000 1.580 130 N CA -1.935 51.072 53.050 -0.071 0.000 0.809 130 N CB 1.096 39.558 38.487 -0.042 0.000 1.178 130 N HN 0.149 nan 8.380 nan 0.000 0.499 131 P HA -0.034 nan 4.420 nan 0.000 0.223 131 P C 0.424 177.595 177.300 -0.216 0.000 1.151 131 P CA 0.776 63.708 63.100 -0.281 0.000 0.787 131 P CB 0.602 31.714 31.700 -0.980 0.000 0.788 132 D N 0.029 120.282 120.400 -0.245 0.000 2.263 132 D HA -0.080 4.560 4.640 0.000 0.000 0.208 132 D C 2.054 178.296 176.300 -0.097 0.000 0.971 132 D CA 0.630 54.521 54.000 -0.182 0.000 0.867 132 D CB -0.519 40.190 40.800 -0.152 0.000 0.929 132 D HN 0.242 nan 8.370 nan 0.000 0.492 133 L N 0.263 121.455 121.223 -0.051 0.000 2.127 133 L HA -0.170 4.170 4.340 0.000 0.000 0.211 133 L C 2.315 179.200 176.870 0.026 0.000 1.089 133 L CA 0.597 55.435 54.840 -0.003 0.000 0.757 133 L CB -0.274 41.789 42.059 0.008 0.000 0.899 133 L HN -0.023 nan 8.230 nan 0.000 0.434 134 V N -0.034 119.892 119.914 0.020 0.000 2.809 134 V HA -0.223 3.897 4.120 0.000 0.000 0.256 134 V C 2.237 178.316 176.094 -0.025 0.000 1.080 134 V CA 1.734 64.053 62.300 0.031 0.000 1.102 134 V CB -0.564 31.287 31.823 0.046 0.000 0.705 134 V HN 0.675 nan 8.190 nan 0.000 0.475 135 Q N -0.998 118.721 119.800 -0.135 0.000 2.319 135 Q HA 0.095 4.435 4.340 0.000 0.000 0.209 135 Q C 1.181 176.859 176.000 -0.536 0.000 0.884 135 Q CA 0.431 56.002 55.803 -0.386 0.000 0.938 135 Q CB 0.060 28.625 28.738 -0.289 0.000 1.098 135 Q HN 0.497 nan 8.270 nan 0.000 0.517 136 N N 0.381 118.999 118.700 -0.136 0.000 2.273 136 N HA 0.061 4.801 4.740 0.000 0.000 0.192 136 N C -0.875 174.808 175.510 0.288 0.000 1.132 136 N CA 0.322 53.381 53.050 0.016 0.000 0.887 136 N CB 0.876 39.356 38.487 -0.012 0.000 1.048 136 N HN 0.285 nan 8.380 nan 0.000 0.490 137 D N -0.085 120.505 120.400 0.318 0.000 2.593 137 D HA 0.134 4.774 4.640 0.000 0.000 0.251 137 D C 0.486 176.852 176.300 0.109 0.000 1.140 137 D CA -0.109 54.010 54.000 0.198 0.000 0.855 137 D CB 2.041 42.895 40.800 0.089 0.000 1.267 137 D HN -0.153 nan 8.370 nan 0.000 0.532 138 S N 2.991 118.559 115.700 -0.220 0.000 2.356 138 S HA -0.174 4.296 4.470 0.000 0.000 0.223 138 S C 1.958 176.557 174.600 -0.001 0.000 1.032 138 S CA 1.788 59.724 58.200 -0.439 0.000 1.005 138 S CB -0.038 62.901 63.200 -0.435 0.000 0.867 138 S HN 0.607 nan 8.310 nan 0.000 0.449 139 A N 0.772 123.617 122.820 0.043 0.000 1.902 139 A HA 0.002 4.322 4.320 0.000 0.000 0.217 139 A C 2.345 179.998 177.584 0.114 0.000 1.181 139 A CA 1.786 53.882 52.037 0.099 0.000 0.623 139 A CB -1.041 17.975 19.000 0.027 0.000 0.818 139 A HN 0.464 nan 8.150 nan 0.000 0.443 140 V N -0.043 119.916 119.914 0.075 0.000 2.295 140 V HA -0.260 3.860 4.120 0.000 0.000 0.246 140 V C 3.065 179.211 176.094 0.088 0.000 1.049 140 V CA 1.943 64.285 62.300 0.070 0.000 1.024 140 V CB -1.380 30.473 31.823 0.050 0.000 0.648 140 V HN 0.622 nan 8.190 nan 0.000 0.447 141 A N -0.800 122.070 122.820 0.083 0.000 1.865 141 A HA -0.278 4.042 4.320 0.000 0.000 0.217 141 A C 1.971 179.580 177.584 0.042 0.000 1.191 141 A CA 2.226 54.287 52.037 0.040 0.000 0.623 141 A CB -1.003 18.026 19.000 0.048 0.000 0.826 141 A HN 0.669 nan 8.150 nan 0.000 0.444 142 W N -0.066 121.309 121.300 0.125 0.000 2.363 142 W HA -0.091 4.570 4.660 0.001 0.000 0.296 142 W C 2.379 178.954 176.519 0.092 0.000 1.212 142 W CA 1.295 58.715 57.345 0.125 0.000 1.260 142 W CB -0.019 29.463 29.460 0.038 0.000 1.131 142 W HN 0.243 nan 8.180 nan 0.000 0.530 143 K N -0.261 120.307 120.400 0.281 0.000 2.103 143 K HA -0.181 4.139 4.320 0.000 0.000 0.207 143 K C 2.055 178.812 176.600 0.261 0.000 1.048 143 K CA 2.041 58.461 56.287 0.221 0.000 0.930 143 K CB -0.716 31.874 32.500 0.149 0.000 0.716 143 K HN 0.256 nan 8.250 nan 0.000 0.444 144 T N -1.755 112.925 114.554 0.209 0.000 2.821 144 T HA -0.083 4.267 4.350 0.000 0.000 0.267 144 T C 2.121 177.048 174.700 0.378 0.000 1.046 144 T CA 1.231 63.472 62.100 0.235 0.000 1.139 144 T CB -0.649 68.253 68.868 0.057 0.000 0.871 144 T HN 0.247 nan 8.240 nan 0.000 0.454 145 G N 1.698 110.704 108.800 0.343 0.000 2.421 145 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 145 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 145 G C 1.564 176.701 174.900 0.395 0.000 1.171 145 G CA 0.768 46.156 45.100 0.480 0.000 0.775 145 G HN 0.524 nan 8.290 nan 0.000 0.543 146 L N -1.186 120.094 121.223 0.095 0.000 2.093 146 L HA -0.006 4.334 4.340 0.000 0.000 0.208 146 L C 2.602 179.247 176.870 -0.374 0.000 1.085 146 L CA 1.138 55.770 54.840 -0.346 0.000 0.755 146 L CB -0.416 41.423 42.059 -0.367 0.000 0.904 146 L HN 0.490 nan 8.230 nan 0.000 0.435 147 W N 0.349 121.526 121.300 -0.206 0.000 2.333 147 W HA -0.331 4.329 4.660 0.001 0.000 0.316 147 W C 2.623 179.068 176.519 -0.124 0.000 1.215 147 W CA 1.765 58.994 57.345 -0.193 0.000 1.278 147 W CB -0.677 28.844 29.460 0.102 0.000 1.154 147 W HN 0.093 nan 8.180 nan 0.000 0.486 148 Y N -0.168 120.030 120.300 -0.169 0.000 2.145 148 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 148 Y C 2.563 178.299 175.900 -0.273 0.000 1.145 148 Y CA 2.595 60.444 58.100 -0.418 0.000 1.148 148 Y CB -1.194 37.280 38.460 0.023 0.000 0.981 148 Y HN 0.197 nan 8.280 nan 0.000 0.507 149 W N 1.351 122.612 121.300 -0.065 0.000 2.338 149 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 149 W C 1.106 177.491 176.519 -0.222 0.000 1.212 149 W CA 2.123 59.441 57.345 -0.045 0.000 1.264 149 W CB -0.354 29.086 29.460 -0.033 0.000 1.142 149 W HN 0.228 nan 8.180 nan 0.000 0.512 150 N N -0.913 117.596 118.700 -0.318 0.000 2.325 150 N HA -0.058 4.682 4.740 0.000 0.000 0.182 150 N C 1.347 176.613 175.510 -0.407 0.000 1.088 150 N CA 1.630 54.444 53.050 -0.394 0.000 0.879 150 N CB 0.337 38.440 38.487 -0.641 0.000 0.983 150 N HN 0.212 nan 8.380 nan 0.000 0.471 151 T N -3.435 110.778 114.554 -0.568 0.000 3.009 151 T HA 0.191 4.541 4.350 0.000 0.000 0.267 151 T C 0.379 174.728 174.700 -0.585 0.000 0.942 151 T CA -0.257 61.542 62.100 -0.503 0.000 0.883 151 T CB 0.724 69.300 68.868 -0.486 0.000 1.192 151 T HN -0.223 nan 8.240 nan 0.000 0.524 152 Q N 1.700 121.008 119.800 -0.819 0.000 2.306 152 Q HA 0.467 4.807 4.340 0.000 0.000 0.265 152 Q C 0.816 176.419 176.000 -0.660 0.000 1.022 152 Q CA -0.016 55.268 55.803 -0.864 0.000 0.853 152 Q CB 1.936 29.769 28.738 -1.509 0.000 1.327 152 Q HN 0.430 nan 8.270 nan 0.000 0.449 153 T N -2.490 111.807 114.554 -0.428 0.000 3.037 153 T HA 0.253 4.603 4.350 0.000 0.000 0.252 153 T C 1.035 175.632 174.700 -0.172 0.000 1.073 153 T CA 0.653 62.589 62.100 -0.272 0.000 1.091 153 T CB 0.068 68.831 68.868 -0.175 0.000 0.935 153 T HN 0.867 nan 8.240 nan 0.000 0.488 154 G N 3.000 111.718 108.800 -0.138 0.000 2.582 154 G HA2 -0.243 3.717 3.960 0.000 0.000 0.288 154 G HA3 -0.243 3.717 3.960 0.000 0.000 0.288 154 G C -1.608 173.324 174.900 0.053 0.000 1.247 154 G CA 0.109 45.270 45.100 0.101 0.000 0.972 154 G HN 0.453 nan 8.290 nan 0.000 0.557 155 P HA 0.215 nan 4.420 nan 0.000 0.247 155 P C 1.079 178.382 177.300 0.006 0.000 1.225 155 P CA 1.501 64.626 63.100 0.042 0.000 0.768 155 P CB -0.190 31.548 31.700 0.063 0.000 1.020 156 G N 0.259 109.050 108.800 -0.015 0.000 2.543 156 G HA2 0.362 4.322 3.960 0.000 0.000 0.267 156 G HA3 0.362 4.322 3.960 0.000 0.000 0.267 156 G C 0.629 175.491 174.900 -0.064 0.000 1.406 156 G CA 0.196 45.267 45.100 -0.048 0.000 1.048 156 G HN 0.123 nan 8.290 nan 0.000 0.548 157 T N -2.906 111.601 114.554 -0.078 0.000 3.003 157 T HA 0.348 4.698 4.350 0.000 0.000 0.261 157 T C 0.622 175.264 174.700 -0.095 0.000 1.003 157 T CA 0.366 62.420 62.100 -0.076 0.000 0.917 157 T CB -0.284 68.547 68.868 -0.061 0.000 1.084 157 T HN 0.670 nan 8.240 nan 0.000 0.522 158 M N 0.487 120.013 119.600 -0.123 0.000 2.622 158 M HA 0.613 5.093 4.480 0.000 0.000 0.276 158 M C -0.852 175.324 176.300 -0.206 0.000 1.265 158 M CA -0.979 54.234 55.300 -0.145 0.000 0.850 158 M CB 1.611 34.133 32.600 -0.129 0.000 1.720 158 M HN -0.015 nan 8.290 nan 0.000 0.465 159 T N -1.593 112.823 114.554 -0.230 0.000 2.919 159 T HA 0.346 4.696 4.350 0.000 0.000 0.302 159 T C -2.224 172.235 174.700 -0.402 0.000 1.031 159 T CA -1.042 60.863 62.100 -0.326 0.000 1.127 159 T CB 0.351 69.047 68.868 -0.286 0.000 0.952 159 T HN 0.540 nan 8.240 nan 0.000 0.540 160 P HA -0.159 nan 4.420 nan 0.000 0.217 160 P C 1.265 178.051 177.300 -0.856 0.000 1.148 160 P CA 1.297 63.812 63.100 -0.975 0.000 0.828 160 P CB -0.109 30.466 31.700 -1.875 0.000 0.783 161 H N 0.068 118.647 119.070 -0.818 0.000 2.290 161 H HA -0.140 4.416 4.556 0.000 0.000 0.298 161 H C 1.573 176.844 175.328 -0.095 0.000 1.087 161 H CA 2.098 58.016 56.048 -0.216 0.000 1.291 161 H CB -0.713 29.012 29.762 -0.062 0.000 1.369 161 H HN -0.034 nan 8.280 nan 0.000 0.492 162 D N 0.127 120.397 120.400 -0.217 0.000 2.117 162 D HA -0.120 4.520 4.640 0.000 0.000 0.197 162 D C 2.283 178.476 176.300 -0.179 0.000 0.987 162 D CA 1.346 55.223 54.000 -0.205 0.000 0.829 162 D CB -0.736 39.992 40.800 -0.120 0.000 0.961 162 D HN 0.552 nan 8.370 nan 0.000 0.460 163 A N 0.891 123.600 122.820 -0.186 0.000 1.917 163 A HA -0.212 4.108 4.320 0.000 0.000 0.219 163 A C 2.122 179.662 177.584 -0.073 0.000 1.182 163 A CA 1.697 53.653 52.037 -0.136 0.000 0.633 163 A CB -0.368 18.526 19.000 -0.176 0.000 0.819 163 A HN 0.118 nan 8.150 nan 0.000 0.448 164 M N -0.997 118.574 119.600 -0.048 0.000 2.236 164 M HA 0.013 4.493 4.480 0.000 0.000 0.266 164 M C 2.152 178.454 176.300 0.003 0.000 1.070 164 M CA 1.016 56.352 55.300 0.060 0.000 1.137 164 M CB -1.192 31.551 32.600 0.238 0.000 1.378 164 M HN 0.220 nan 8.290 nan 0.000 0.426 165 V N 1.196 121.042 119.914 -0.112 0.000 2.488 165 V HA -0.156 3.965 4.120 0.000 0.000 0.246 165 V C 1.640 177.689 176.094 -0.075 0.000 1.046 165 V CA 1.270 63.494 62.300 -0.127 0.000 1.053 165 V CB -0.648 30.997 31.823 -0.296 0.000 0.679 165 V HN 0.426 nan 8.190 nan 0.000 0.458 166 N N 0.257 118.907 118.700 -0.083 0.000 2.398 166 N HA 0.113 4.853 4.740 0.000 0.000 0.188 166 N C 1.498 176.992 175.510 -0.027 0.000 1.122 166 N CA 0.968 53.988 53.050 -0.050 0.000 0.866 166 N CB 0.686 39.138 38.487 -0.058 0.000 0.970 166 N HN 0.546 nan 8.380 nan 0.000 0.462 167 G N 0.086 108.876 108.800 -0.015 0.000 2.143 167 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 167 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 167 G C 1.060 175.963 174.900 0.004 0.000 0.981 167 G CA 0.470 45.574 45.100 0.006 0.000 0.665 167 G HN 0.498 nan 8.290 nan 0.000 0.528 168 A N -0.412 122.399 122.820 -0.015 0.000 2.015 168 A HA 0.549 4.869 4.320 0.000 0.000 0.219 168 A C 2.296 179.876 177.584 -0.007 0.000 1.163 168 A CA 2.226 54.250 52.037 -0.021 0.000 0.646 168 A CB -0.329 18.642 19.000 -0.048 0.000 0.806 168 A HN 2.708 nan 8.150 nan 0.000 0.448 169 G N -3.070 105.736 108.800 0.011 0.000 2.612 169 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 169 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 169 G C 0.138 175.059 174.900 0.035 0.000 1.274 169 G CA -0.041 45.090 45.100 0.051 0.000 0.849 169 G HN 0.831 nan 8.290 nan 0.000 0.595 170 F N 1.785 121.662 119.950 -0.121 0.000 2.161 170 F HA 0.056 4.583 4.527 0.000 0.000 0.300 170 F C 2.511 178.231 175.800 -0.134 0.000 1.089 170 F CA 3.087 60.944 58.000 -0.238 0.000 1.282 170 F CB -0.492 38.170 39.000 -0.562 0.000 1.010 170 F HN 0.802 nan 8.300 nan 0.000 0.485 171 G N -0.044 108.688 108.800 -0.114 0.000 2.469 171 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 171 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 171 G C 1.549 176.308 174.900 -0.234 0.000 1.136 171 G CA 0.961 45.957 45.100 -0.173 0.000 0.759 171 G HN 0.334 nan 8.290 nan 0.000 0.562 172 E N 0.323 120.409 120.200 -0.190 0.000 2.268 172 E HA -0.093 4.257 4.350 0.000 0.000 0.195 172 E C 2.897 179.355 176.600 -0.235 0.000 0.995 172 E CA 1.386 57.681 56.400 -0.176 0.000 0.836 172 E CB -0.511 29.107 29.700 -0.137 0.000 0.763 172 E HN 0.648 nan 8.360 nan 0.000 0.491 173 T N -1.214 113.138 114.554 -0.337 0.000 2.904 173 T HA -0.016 4.334 4.350 0.000 0.000 0.267 173 T C 2.146 176.666 174.700 -0.300 0.000 1.059 173 T CA 0.513 62.410 62.100 -0.338 0.000 1.137 173 T CB -0.336 68.366 68.868 -0.277 0.000 0.879 173 T HN 0.057 nan 8.240 nan 0.000 0.467 174 I N 0.969 121.261 120.570 -0.464 0.000 2.163 174 I HA -0.157 4.013 4.170 0.000 0.000 0.243 174 I C 3.169 179.199 176.117 -0.145 0.000 1.085 174 I CA 1.617 62.732 61.300 -0.308 0.000 1.347 174 I CB -0.481 37.328 38.000 -0.318 0.000 1.044 174 I HN 0.205 nan 8.210 nan 0.000 0.408 175 R N 0.734 121.152 120.500 -0.136 0.000 2.083 175 R HA -0.162 4.178 4.340 0.000 0.000 0.237 175 R C 2.415 178.699 176.300 -0.027 0.000 1.137 175 R CA 2.039 58.097 56.100 -0.069 0.000 0.951 175 R CB -0.097 30.158 30.300 -0.074 0.000 0.851 175 R HN 0.254 nan 8.270 nan 0.000 0.434 176 S N 0.048 115.724 115.700 -0.040 0.000 2.428 176 S HA 0.077 4.547 4.470 0.000 0.000 0.230 176 S C 0.782 175.479 174.600 0.162 0.000 1.014 176 S CA 0.424 58.642 58.200 0.030 0.000 0.957 176 S CB 0.236 63.406 63.200 -0.051 0.000 0.784 176 S HN 0.212 nan 8.310 nan 0.000 0.499 177 I N 3.413 124.049 120.570 0.109 0.000 2.317 177 I HA 0.218 4.388 4.170 0.000 0.000 0.286 177 I C 0.312 176.480 176.117 0.084 0.000 1.119 177 I CA -0.003 61.372 61.300 0.125 0.000 1.228 177 I CB -0.851 37.253 38.000 0.173 0.000 1.476 177 I HN 0.128 nan 8.210 nan 0.000 0.514 178 N N 4.175 122.926 118.700 0.086 0.000 2.725 178 N HA -0.170 4.570 4.740 0.000 0.000 0.251 178 N C 0.950 176.516 175.510 0.093 0.000 1.031 178 N CA 0.953 54.062 53.050 0.099 0.000 0.720 178 N CB -0.808 37.742 38.487 0.104 0.000 0.930 178 N HN 0.784 nan 8.380 nan 0.000 0.543 179 G N -1.617 107.219 108.800 0.060 0.000 3.277 179 G HA2 0.094 4.055 3.960 0.000 0.000 0.243 179 G HA3 0.094 4.055 3.960 0.000 0.000 0.243 179 G C 1.224 176.143 174.900 0.032 0.000 1.107 179 G CA 0.526 45.643 45.100 0.028 0.000 0.771 179 G HN 0.541 nan 8.290 nan 0.000 0.544 180 S N 0.535 116.266 115.700 0.051 0.000 2.399 180 S HA -0.006 4.464 4.470 0.000 0.000 0.231 180 S C 1.932 176.559 174.600 0.044 0.000 1.022 180 S CA 0.593 58.821 58.200 0.046 0.000 0.983 180 S CB -0.255 62.981 63.200 0.061 0.000 0.803 180 S HN 0.245 nan 8.310 nan 0.000 0.480 181 L N 0.230 121.486 121.223 0.056 0.000 2.592 181 L HA 0.343 4.683 4.340 0.000 0.000 0.227 181 L C 2.067 178.963 176.870 0.045 0.000 1.127 181 L CA 0.289 55.161 54.840 0.052 0.000 0.884 181 L CB -0.179 41.919 42.059 0.065 0.000 1.065 181 L HN 0.345 nan 8.230 nan 0.000 0.457 182 E N -1.158 119.064 120.200 0.036 0.000 2.306 182 E HA 0.079 4.429 4.350 0.000 0.000 0.201 182 E C 0.735 177.340 176.600 0.009 0.000 0.874 182 E CA -0.113 56.302 56.400 0.025 0.000 0.972 182 E CB 0.419 30.131 29.700 0.021 0.000 0.957 182 E HN 0.316 nan 8.360 nan 0.000 0.492 183 c N 2.010 120.610 118.600 0.000 0.000 2.705 183 c HA 0.012 4.582 4.570 0.000 0.000 0.348 183 c C 0.554 174.645 174.090 0.001 0.000 1.386 183 c CA 0.071 56.395 56.329 -0.007 0.000 2.361 183 c CB -0.101 42.397 42.510 -0.019 0.000 2.486 183 c HN 0.573 nan 8.230 nan 0.000 0.728 184 D N -0.379 120.020 120.400 -0.001 0.000 3.059 184 D HA -0.127 4.513 4.640 0.000 0.000 0.220 184 D C 0.904 177.208 176.300 0.007 0.000 1.169 184 D CA 2.251 56.252 54.000 0.002 0.000 0.902 184 D CB -1.547 39.255 40.800 0.003 0.000 1.116 184 D HN 1.386 nan 8.370 nan 0.000 0.417 185 G N -1.853 106.952 108.800 0.008 0.000 2.175 185 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 185 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 185 G C 1.261 176.170 174.900 0.015 0.000 0.982 185 G CA 0.735 45.842 45.100 0.012 0.000 0.641 185 G HN 0.896 nan 8.290 nan 0.000 0.527 186 G N -0.109 108.701 108.800 0.017 0.000 2.418 186 G HA2 0.029 3.989 3.960 0.000 0.000 0.217 186 G HA3 0.029 3.989 3.960 0.000 0.000 0.217 186 G C 0.748 175.663 174.900 0.026 0.000 1.158 186 G CA 1.375 46.488 45.100 0.022 0.000 0.771 186 G HN 0.864 nan 8.290 nan 0.000 0.545 187 N N -0.647 118.069 118.700 0.026 0.000 2.751 187 N HA 0.238 4.978 4.740 0.000 0.000 0.238 187 N C -2.316 173.211 175.510 0.028 0.000 1.351 187 N CA -1.156 51.913 53.050 0.032 0.000 0.751 187 N CB 1.725 40.239 38.487 0.044 0.000 1.342 187 N HN -0.168 nan 8.380 nan 0.000 0.540 188 P HA -0.021 nan 4.420 nan 0.000 0.216 188 P C 1.351 178.667 177.300 0.028 0.000 1.150 188 P CA 1.127 64.241 63.100 0.024 0.000 0.837 188 P CB 0.256 31.969 31.700 0.022 0.000 0.786 189 G N -0.207 108.612 108.800 0.032 0.000 2.418 189 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 189 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 189 G C 1.572 176.500 174.900 0.046 0.000 1.158 189 G CA 0.578 45.701 45.100 0.038 0.000 0.771 189 G HN 0.222 nan 8.290 nan 0.000 0.545 190 Q N 0.193 120.025 119.800 0.053 0.000 2.079 190 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 190 Q C 2.981 178.977 176.000 -0.007 0.000 0.974 190 Q CA 0.990 56.829 55.803 0.060 0.000 0.840 190 Q CB -0.742 28.056 28.738 0.101 0.000 0.898 190 Q HN 0.409 nan 8.270 nan 0.000 0.430 191 V N 1.451 121.363 119.914 -0.003 0.000 2.343 191 V HA -0.281 3.839 4.120 0.000 0.000 0.247 191 V C 2.519 178.631 176.094 0.030 0.000 1.051 191 V CA 2.083 64.379 62.300 -0.005 0.000 1.036 191 V CB -0.655 31.171 31.823 0.005 0.000 0.654 191 V HN 0.417 nan 8.190 nan 0.000 0.451 192 Q N -0.157 119.664 119.800 0.034 0.000 2.084 192 Q HA -0.203 4.138 4.340 0.000 0.000 0.202 192 Q C 2.401 178.424 176.000 0.039 0.000 0.978 192 Q CA 2.095 57.922 55.803 0.041 0.000 0.844 192 Q CB -0.096 28.662 28.738 0.032 0.000 0.898 192 Q HN 0.660 nan 8.270 nan 0.000 0.426 193 S N 0.378 116.100 115.700 0.036 0.000 2.368 193 S HA -0.142 4.328 4.470 0.000 0.000 0.225 193 S C 1.798 176.419 174.600 0.034 0.000 1.030 193 S CA 1.310 59.535 58.200 0.041 0.000 0.999 193 S CB -0.176 63.072 63.200 0.079 0.000 0.844 193 S HN 0.393 nan 8.310 nan 0.000 0.459 194 R N 0.613 121.124 120.500 0.018 0.000 2.066 194 R HA 0.072 4.412 4.340 0.000 0.000 0.232 194 R C 2.244 178.661 176.300 0.193 0.000 1.131 194 R CA 1.274 57.414 56.100 0.066 0.000 0.955 194 R CB -0.515 29.759 30.300 -0.042 0.000 0.851 194 R HN 0.371 nan 8.270 nan 0.000 0.432 195 I N 1.225 121.917 120.570 0.204 0.000 2.163 195 I HA -0.291 3.879 4.170 0.000 0.000 0.243 195 I C 1.608 177.733 176.117 0.014 0.000 1.085 195 I CA 1.318 62.715 61.300 0.162 0.000 1.347 195 I CB -0.359 37.737 38.000 0.160 0.000 1.044 195 I HN 0.114 nan 8.210 nan 0.000 0.408 196 D N 0.638 121.037 120.400 -0.000 0.000 2.123 196 D HA -0.213 4.427 4.640 0.000 0.000 0.196 196 D C 1.905 178.130 176.300 -0.126 0.000 0.992 196 D CA 1.215 55.185 54.000 -0.050 0.000 0.833 196 D CB -0.564 40.217 40.800 -0.032 0.000 0.954 196 D HN 0.268 nan 8.370 nan 0.000 0.455 197 N N -0.005 118.602 118.700 -0.155 0.000 2.120 197 N HA -0.215 4.526 4.740 0.000 0.000 0.188 197 N C 1.816 177.044 175.510 -0.469 0.000 1.024 197 N CA 0.904 53.741 53.050 -0.356 0.000 0.852 197 N CB -0.494 37.798 38.487 -0.325 0.000 1.003 197 N HN 0.221 nan 8.380 nan 0.000 0.424 198 Y N 1.520 121.536 120.300 -0.473 0.000 2.181 198 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 198 Y C 2.057 177.767 175.900 -0.317 0.000 1.146 198 Y CA 1.899 59.675 58.100 -0.540 0.000 1.164 198 Y CB -0.441 37.270 38.460 -1.248 0.000 0.982 198 Y HN 0.191 nan 8.280 nan 0.000 0.515 199 E N -0.216 119.758 120.200 -0.377 0.000 2.077 199 E HA -0.227 4.123 4.350 0.000 0.000 0.193 199 E C 2.291 178.746 176.600 -0.241 0.000 0.989 199 E CA 1.397 57.598 56.400 -0.333 0.000 0.800 199 E CB -0.148 29.453 29.700 -0.165 0.000 0.746 199 E HN 0.490 nan 8.360 nan 0.000 0.452 200 R N -0.189 120.205 120.500 -0.178 0.000 2.081 200 R HA -0.105 4.235 4.340 0.000 0.000 0.235 200 R C 2.175 178.513 176.300 0.063 0.000 1.131 200 R CA 1.076 57.134 56.100 -0.070 0.000 0.960 200 R CB -0.219 30.043 30.300 -0.063 0.000 0.856 200 R HN 0.138 nan 8.270 nan 0.000 0.436 201 F N 0.970 120.786 119.950 -0.224 0.000 2.146 201 F HA -0.147 4.379 4.527 -0.000 0.000 0.298 201 F C 2.772 178.428 175.800 -0.239 0.000 1.096 201 F CA 1.613 59.486 58.000 -0.211 0.000 1.275 201 F CB -1.329 37.579 39.000 -0.154 0.000 1.008 201 F HN 0.125 nan 8.300 nan 0.000 0.480 202 T N -2.029 112.414 114.554 -0.184 0.000 2.821 202 T HA -0.238 4.112 4.350 0.000 0.000 0.267 202 T C 1.911 176.518 174.700 -0.155 0.000 1.046 202 T CA 1.326 63.281 62.100 -0.241 0.000 1.139 202 T CB -0.706 67.891 68.868 -0.452 0.000 0.871 202 T HN 0.341 nan 8.240 nan 0.000 0.454 203 Q N 0.659 120.376 119.800 -0.139 0.000 2.061 203 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 203 Q C 2.382 178.335 176.000 -0.079 0.000 0.984 203 Q CA 1.491 57.237 55.803 -0.096 0.000 0.846 203 Q CB -0.359 28.330 28.738 -0.081 0.000 0.902 203 Q HN 0.640 nan 8.270 nan 0.000 0.421 204 L N 0.418 121.598 121.223 -0.072 0.000 2.042 204 L HA -0.186 4.154 4.340 0.000 0.000 0.210 204 L C 2.022 178.830 176.870 -0.104 0.000 1.076 204 L CA 1.201 55.987 54.840 -0.089 0.000 0.749 204 L CB -0.068 41.922 42.059 -0.115 0.000 0.893 204 L HN 0.312 nan 8.230 nan 0.000 0.432 205 L N -0.482 120.676 121.223 -0.110 0.000 2.599 205 L HA 0.146 4.486 4.340 0.000 0.000 0.230 205 L C 1.345 178.164 176.870 -0.085 0.000 1.141 205 L CA 0.510 55.286 54.840 -0.108 0.000 0.877 205 L CB -0.616 41.375 42.059 -0.112 0.000 1.009 205 L HN 0.556 nan 8.230 nan 0.000 0.447 206 G N 1.162 109.915 108.800 -0.078 0.000 2.176 206 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 206 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 206 G C 0.113 174.978 174.900 -0.058 0.000 1.024 206 G CA 0.327 45.389 45.100 -0.064 0.000 0.755 206 G HN 0.301 nan 8.290 nan 0.000 0.507 207 V N -3.195 116.678 119.914 -0.069 0.000 2.960 207 V HA 0.922 5.043 4.120 0.000 0.000 0.315 207 V C 0.359 176.408 176.094 -0.074 0.000 1.087 207 V CA -1.067 61.198 62.300 -0.058 0.000 0.982 207 V CB 2.068 33.865 31.823 -0.044 0.000 1.039 207 V HN 0.480 nan 8.190 nan 0.000 0.437 208 E N 2.937 123.108 120.200 -0.049 0.000 2.383 208 E HA 0.264 4.614 4.350 0.000 0.000 0.264 208 E C -2.147 174.420 176.600 -0.055 0.000 1.050 208 E CA -1.814 54.558 56.400 -0.046 0.000 0.896 208 E CB 0.613 30.305 29.700 -0.013 0.000 0.982 208 E HN 0.577 nan 8.360 nan 0.000 0.424 209 P HA -0.031 nan 4.420 nan 0.000 0.229 209 P C 0.755 178.175 177.300 0.199 0.000 1.160 209 P CA 1.345 64.414 63.100 -0.052 0.000 0.777 209 P CB 0.174 31.820 31.700 -0.090 0.000 0.814 210 G N -0.705 108.168 108.800 0.121 0.000 2.725 210 G HA2 0.071 4.031 3.960 0.000 0.000 0.220 210 G HA3 0.071 4.031 3.960 0.000 0.000 0.220 210 G C 0.053 175.031 174.900 0.131 0.000 1.357 210 G CA -0.670 44.508 45.100 0.130 0.000 0.866 210 G HN 0.515 nan 8.290 nan 0.000 0.548 211 G N -1.625 107.240 108.800 0.108 0.000 2.613 211 G HA2 0.596 4.557 3.960 0.000 0.000 0.303 211 G HA3 0.596 4.557 3.960 0.000 0.000 0.303 211 G C 0.357 175.317 174.900 0.100 0.000 1.312 211 G CA 0.535 45.690 45.100 0.090 0.000 1.036 211 G HN 1.770 nan 8.290 nan 0.000 0.513 212 N N -0.877 117.870 118.700 0.077 0.000 2.714 212 N HA -0.137 4.603 4.740 0.000 0.000 0.253 212 N C 1.276 176.845 175.510 0.098 0.000 1.024 212 N CA 0.540 53.630 53.050 0.066 0.000 0.726 212 N CB -0.928 37.584 38.487 0.041 0.000 0.908 212 N HN 0.467 nan 8.380 nan 0.000 0.542 213 L N -1.232 120.072 121.223 0.136 0.000 2.217 213 L HA -0.049 4.291 4.340 0.000 0.000 0.211 213 L C 1.437 178.419 176.870 0.188 0.000 1.107 213 L CA 0.903 55.877 54.840 0.223 0.000 0.783 213 L CB -0.265 41.928 42.059 0.224 0.000 0.919 213 L HN 0.397 nan 8.230 nan 0.000 0.442 214 S N -0.620 115.140 115.700 0.100 0.000 2.693 214 S HA 0.532 5.002 4.470 0.000 0.000 0.276 214 S C -0.157 174.450 174.600 0.012 0.000 1.192 214 S CA -0.807 57.428 58.200 0.060 0.000 0.994 214 S CB 1.925 65.154 63.200 0.048 0.000 1.012 214 S HN 0.359 nan 8.310 nan 0.000 0.550 215 c N 0.000 118.596 118.600 -0.006 0.000 2.653 215 c HA 0.000 4.570 4.570 0.000 0.000 0.325 215 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 215 c CB 0.000 42.478 42.510 -0.054 0.000 2.134 215 c HN 0.000 nan 8.230 nan 0.000 0.568