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 1us8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLERVTVKN FRSHSDTVVE FKEGINLIIG QNGSGKSSLL DAILVGLYWP DATA SEQUENCE LRIXXXXXXX XXXXXXXDTY IDLIFEKDGT KYRITRRFLX XXXSGEIHAM DATA SEQUENCE KRLVGNEWKH VTEPSSKAIS AFMEKLIPYN IFLNAIYIRQ GQIDAIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.400 176.300 0.167 0.000 1.140 1 M CA 0.000 55.416 55.300 0.194 0.000 0.988 1 M CB 0.000 32.742 32.600 0.236 0.000 1.302 2 K N 1.416 121.941 120.400 0.208 0.000 2.542 2 K HA 0.679 5.001 4.320 0.003 0.000 0.259 2 K C -1.800 174.927 176.600 0.212 0.000 0.932 2 K CA -0.695 55.692 56.287 0.166 0.000 0.820 2 K CB 2.918 35.503 32.500 0.143 0.000 1.345 2 K HN 0.690 nan 8.250 nan 0.000 0.432 3 L N 2.629 123.929 121.223 0.129 0.000 2.350 3 L HA 0.310 4.652 4.340 0.003 0.000 0.275 3 L C 1.056 178.095 176.870 0.282 0.000 1.099 3 L CA -0.104 54.822 54.840 0.143 0.000 0.808 3 L CB 0.975 42.907 42.059 -0.212 0.000 1.149 3 L HN 0.767 nan 8.230 nan 0.000 0.442 4 E N 1.486 121.898 120.200 0.354 0.000 2.288 4 E HA 0.220 4.572 4.350 0.003 0.000 0.200 4 E C 0.234 177.047 176.600 0.355 0.000 0.880 4 E CA -0.007 56.589 56.400 0.326 0.000 0.971 4 E CB 1.247 31.087 29.700 0.232 0.000 0.954 4 E HN 0.405 nan 8.360 nan 0.000 0.489 5 R N 0.616 121.328 120.500 0.352 0.000 2.634 5 R HA 0.404 4.746 4.340 0.003 0.000 0.263 5 R C -2.244 174.190 176.300 0.223 0.000 1.060 5 R CA -0.309 55.925 56.100 0.223 0.000 0.898 5 R CB 2.409 32.770 30.300 0.102 0.000 1.253 5 R HN 0.017 nan 8.270 nan 0.000 0.461 6 V N 2.211 122.221 119.914 0.160 0.000 2.760 6 V HA 0.645 4.767 4.120 0.003 0.000 0.309 6 V C -1.278 174.837 176.094 0.035 0.000 1.077 6 V CA -0.177 62.193 62.300 0.116 0.000 0.910 6 V CB 2.522 34.464 31.823 0.200 0.000 1.008 6 V HN 0.860 nan 8.190 nan 0.000 0.424 7 T N 5.538 120.098 114.554 0.009 0.000 2.812 7 T HA 0.692 5.043 4.350 0.003 0.000 0.282 7 T C -0.988 173.723 174.700 0.018 0.000 0.990 7 T CA -0.373 61.753 62.100 0.043 0.000 0.960 7 T CB 1.520 70.464 68.868 0.126 0.000 0.948 7 T HN 0.566 nan 8.240 nan 0.000 0.438 8 V N 4.258 124.196 119.914 0.041 0.000 2.577 8 V HA 0.546 4.668 4.120 0.003 0.000 0.303 8 V C -0.512 175.676 176.094 0.157 0.000 1.042 8 V CA -0.930 61.391 62.300 0.036 0.000 0.872 8 V CB 1.914 33.682 31.823 -0.091 0.000 0.998 8 V HN 0.748 nan 8.190 nan 0.000 0.423 9 K N 3.485 124.015 120.400 0.217 0.000 2.443 9 K HA 0.505 4.827 4.320 0.003 0.000 0.252 9 K C -0.469 176.264 176.600 0.223 0.000 0.933 9 K CA -0.919 55.496 56.287 0.213 0.000 0.792 9 K CB 1.626 34.238 32.500 0.187 0.000 1.185 9 K HN 0.657 nan 8.250 nan 0.000 0.425 10 N N 1.775 120.593 118.700 0.196 0.000 2.714 10 N HA -0.236 4.506 4.740 0.003 0.000 0.253 10 N C -1.318 174.336 175.510 0.241 0.000 1.024 10 N CA 0.946 54.099 53.050 0.171 0.000 0.726 10 N CB -0.898 37.663 38.487 0.124 0.000 0.908 10 N HN 0.494 nan 8.380 nan 0.000 0.542 11 F N 1.164 121.175 119.950 0.101 0.000 2.659 11 F HA 0.443 4.972 4.527 0.003 0.000 0.342 11 F C 0.879 176.760 175.800 0.135 0.000 1.168 11 F CA -0.397 57.653 58.000 0.082 0.000 1.003 11 F CB 0.670 39.708 39.000 0.063 0.000 1.267 11 F HN 0.092 nan 8.300 nan 0.000 0.463 12 R N 1.391 121.648 120.500 -0.405 0.000 3.982 12 R HA -0.260 4.081 4.340 0.003 0.000 0.360 12 R C 1.418 177.624 176.300 -0.157 0.000 0.241 12 R CA 1.685 57.574 56.100 -0.352 0.000 1.177 12 R CB -2.080 27.927 30.300 -0.488 0.000 1.024 12 R HN 0.774 nan 8.270 nan 0.000 0.550 13 S N 2.734 118.320 115.700 -0.191 0.000 2.593 13 S HA 0.056 4.528 4.470 0.003 0.000 0.217 13 S C 0.553 175.013 174.600 -0.232 0.000 0.966 13 S CA -0.021 58.055 58.200 -0.207 0.000 0.914 13 S CB -0.227 62.826 63.200 -0.245 0.000 0.776 13 S HN 0.416 nan 8.310 nan 0.000 0.523 14 H N 2.368 121.461 119.070 0.038 0.000 2.668 14 H HA 0.333 4.891 4.556 0.003 0.000 0.303 14 H C 1.068 176.447 175.328 0.085 0.000 1.074 14 H CA 0.432 56.533 56.048 0.088 0.000 1.406 14 H CB 1.634 31.496 29.762 0.167 0.000 1.442 14 H HN 0.500 nan 8.280 nan 0.000 0.482 15 S N 1.664 117.453 115.700 0.148 0.000 2.460 15 S HA -0.049 4.423 4.470 0.003 0.000 0.226 15 S C 0.502 175.173 174.600 0.119 0.000 1.057 15 S CA 0.201 58.466 58.200 0.108 0.000 0.948 15 S CB 0.547 63.781 63.200 0.057 0.000 0.822 15 S HN 0.564 nan 8.310 nan 0.000 0.512 16 D N 0.680 121.154 120.400 0.123 0.000 2.584 16 D HA 0.318 4.960 4.640 0.003 0.000 0.238 16 D C -1.613 174.754 176.300 0.112 0.000 1.302 16 D CA 0.004 54.068 54.000 0.105 0.000 0.884 16 D CB 0.936 41.772 40.800 0.060 0.000 1.456 16 D HN 0.110 nan 8.370 nan 0.000 0.528 17 T N 1.432 116.070 114.554 0.141 0.000 2.824 17 T HA 0.619 4.971 4.350 0.003 0.000 0.280 17 T C -0.418 174.319 174.700 0.061 0.000 0.995 17 T CA -0.524 61.650 62.100 0.124 0.000 1.009 17 T CB 1.692 70.687 68.868 0.212 0.000 0.955 17 T HN 0.073 nan 8.240 nan 0.000 0.452 18 V N 3.890 123.824 119.914 0.033 0.000 2.577 18 V HA 0.567 4.689 4.120 0.003 0.000 0.303 18 V C -0.650 175.411 176.094 -0.055 0.000 1.042 18 V CA -0.711 61.588 62.300 -0.001 0.000 0.872 18 V CB 1.973 33.800 31.823 0.006 0.000 0.998 18 V HN 0.696 nan 8.190 nan 0.000 0.423 19 V N 4.027 123.866 119.914 -0.125 0.000 2.531 19 V HA 0.483 4.605 4.120 0.003 0.000 0.301 19 V C -0.252 175.541 176.094 -0.501 0.000 1.034 19 V CA -0.632 61.485 62.300 -0.305 0.000 0.865 19 V CB 1.994 33.594 31.823 -0.372 0.000 0.995 19 V HN 0.952 nan 8.190 nan 0.000 0.424 20 E N 3.233 123.164 120.200 -0.449 0.000 2.204 20 E HA 0.634 4.986 4.350 0.003 0.000 0.276 20 E C -1.743 174.543 176.600 -0.524 0.000 0.974 20 E CA -0.511 55.680 56.400 -0.349 0.000 0.815 20 E CB 1.277 30.902 29.700 -0.124 0.000 1.119 20 E HN 0.483 nan 8.360 nan 0.000 0.393 21 F N 2.426 122.416 119.950 0.067 0.000 2.495 21 F HA 0.474 5.002 4.527 0.002 0.000 0.327 21 F C 0.408 176.248 175.800 0.066 0.000 1.103 21 F CA -0.695 57.346 58.000 0.069 0.000 0.949 21 F CB 1.712 40.762 39.000 0.082 0.000 1.142 21 F HN 0.292 nan 8.300 nan 0.000 0.457 22 K N 0.595 121.129 120.400 0.224 0.000 2.246 22 K HA 0.455 4.776 4.320 0.003 0.000 0.239 22 K C -0.616 176.064 176.600 0.134 0.000 1.089 22 K CA -1.225 55.150 56.287 0.146 0.000 0.892 22 K CB 1.008 33.563 32.500 0.092 0.000 1.334 22 K HN 0.363 nan 8.250 nan 0.000 0.507 23 E N 0.573 120.830 120.200 0.096 0.000 2.392 23 E HA 0.265 4.617 4.350 0.003 0.000 0.259 23 E C 0.645 177.288 176.600 0.071 0.000 1.108 23 E CA 0.468 56.916 56.400 0.079 0.000 0.916 23 E CB 0.542 30.279 29.700 0.061 0.000 0.989 23 E HN 0.746 nan 8.360 nan 0.000 0.432 24 G N 1.167 110.003 108.800 0.060 0.000 2.584 24 G HA2 -0.263 3.698 3.960 0.003 0.000 0.229 24 G HA3 -0.263 3.698 3.960 0.003 0.000 0.229 24 G C -0.232 174.702 174.900 0.057 0.000 1.320 24 G CA -0.354 44.776 45.100 0.050 0.000 0.891 24 G HN 0.474 nan 8.290 nan 0.000 0.573 25 I N 2.208 122.807 120.570 0.049 0.000 2.379 25 I HA 0.178 4.350 4.170 0.003 0.000 0.290 25 I C 0.145 176.303 176.117 0.069 0.000 1.063 25 I CA -0.263 61.068 61.300 0.051 0.000 1.351 25 I CB 0.543 38.564 38.000 0.035 0.000 1.410 25 I HN 0.295 nan 8.210 nan 0.000 0.505 26 N N 7.395 126.153 118.700 0.095 0.000 2.485 26 N HA 0.281 5.023 4.740 0.003 0.000 0.243 26 N C -0.933 174.645 175.510 0.114 0.000 0.987 26 N CA -0.579 52.548 53.050 0.129 0.000 0.940 26 N CB 2.293 40.921 38.487 0.234 0.000 1.122 26 N HN 0.339 nan 8.380 nan 0.000 0.509 27 L N 4.179 125.453 121.223 0.085 0.000 2.282 27 L HA 0.533 4.875 4.340 0.003 0.000 0.288 27 L C -0.705 176.212 176.870 0.078 0.000 1.033 27 L CA -0.308 54.575 54.840 0.071 0.000 0.807 27 L CB 0.720 42.808 42.059 0.048 0.000 1.209 27 L HN 0.387 nan 8.230 nan 0.000 0.423 28 I N 6.902 127.525 120.570 0.088 0.000 2.359 28 I HA 0.349 4.520 4.170 0.003 0.000 0.284 28 I C -0.409 175.750 176.117 0.070 0.000 1.018 28 I CA -0.276 61.078 61.300 0.090 0.000 1.173 28 I CB 0.936 39.014 38.000 0.130 0.000 1.326 28 I HN 0.516 nan 8.210 nan 0.000 0.462 29 I N 5.300 125.904 120.570 0.056 0.000 2.385 29 I HA 0.734 4.905 4.170 0.003 0.000 0.294 29 I C 0.623 176.767 176.117 0.046 0.000 0.988 29 I CA -0.225 61.102 61.300 0.044 0.000 1.265 29 I CB 1.653 39.673 38.000 0.033 0.000 1.388 29 I HN 0.669 nan 8.210 nan 0.000 0.480 30 G N 4.501 113.326 108.800 0.041 0.000 2.519 30 G HA2 0.383 4.344 3.960 0.003 0.000 0.292 30 G HA3 0.383 4.344 3.960 0.003 0.000 0.292 30 G C -1.614 173.304 174.900 0.031 0.000 1.507 30 G CA -0.583 44.540 45.100 0.038 0.000 0.806 30 G HN 0.323 nan 8.290 nan 0.000 0.523 31 Q N 0.247 120.060 119.800 0.022 0.000 2.166 31 Q HA 0.351 4.693 4.340 0.003 0.000 0.226 31 Q C 0.284 176.294 176.000 0.017 0.000 0.989 31 Q CA -0.866 54.947 55.803 0.017 0.000 0.966 31 Q CB 0.590 29.334 28.738 0.010 0.000 1.173 31 Q HN 0.615 nan 8.270 nan 0.000 0.509 32 N N 0.303 119.011 118.700 0.013 0.000 2.412 32 N HA 0.057 4.799 4.740 0.003 0.000 0.254 32 N C 0.870 176.382 175.510 0.003 0.000 1.232 32 N CA 1.218 54.275 53.050 0.012 0.000 0.880 32 N CB 0.304 38.796 38.487 0.008 0.000 1.076 32 N HN 0.831 nan 8.380 nan 0.000 0.458 33 G N 0.617 109.417 108.800 0.000 0.000 2.168 33 G HA2 -0.367 3.595 3.960 0.003 0.000 0.263 33 G HA3 -0.367 3.595 3.960 0.003 0.000 0.263 33 G C 1.059 175.940 174.900 -0.031 0.000 0.977 33 G CA 0.858 45.947 45.100 -0.018 0.000 0.659 33 G HN 0.690 nan 8.290 nan 0.000 0.533 34 S N -1.097 114.594 115.700 -0.014 0.000 2.436 34 S HA 0.375 4.847 4.470 0.003 0.000 0.228 34 S C 2.274 176.843 174.600 -0.051 0.000 1.014 34 S CA 1.643 59.831 58.200 -0.020 0.000 0.950 34 S CB 0.128 63.334 63.200 0.010 0.000 0.784 34 S HN 2.363 nan 8.310 nan 0.000 0.504 35 G N 1.925 110.711 108.800 -0.024 0.000 2.211 35 G HA2 -0.268 3.694 3.960 0.003 0.000 0.201 35 G HA3 -0.268 3.694 3.960 0.003 0.000 0.201 35 G C 0.806 175.850 174.900 0.239 0.000 0.997 35 G CA 0.305 45.389 45.100 -0.027 0.000 0.652 35 G HN 0.690 nan 8.290 nan 0.000 0.500 36 K N 0.590 121.088 120.400 0.164 0.000 2.097 36 K HA 0.069 4.391 4.320 0.003 0.000 0.206 36 K C 2.309 179.029 176.600 0.201 0.000 1.049 36 K CA 2.028 58.425 56.287 0.184 0.000 0.933 36 K CB -0.377 32.197 32.500 0.123 0.000 0.717 36 K HN 0.380 nan 8.250 nan 0.000 0.442 37 S N 1.147 116.950 115.700 0.172 0.000 2.357 37 S HA -0.121 4.351 4.470 0.003 0.000 0.221 37 S C 2.118 176.856 174.600 0.231 0.000 1.031 37 S CA 1.408 59.712 58.200 0.174 0.000 0.982 37 S CB -0.457 62.818 63.200 0.125 0.000 0.853 37 S HN 0.623 nan 8.310 nan 0.000 0.458 38 S N 1.360 117.220 115.700 0.267 0.000 2.447 38 S HA -0.034 4.438 4.470 0.003 0.000 0.233 38 S C 1.790 176.667 174.600 0.462 0.000 1.006 38 S CA 0.993 59.412 58.200 0.365 0.000 0.957 38 S CB -0.637 62.725 63.200 0.269 0.000 0.773 38 S HN 0.457 nan 8.310 nan 0.000 0.507 39 L N 0.719 122.150 121.223 0.346 0.000 2.056 39 L HA 0.163 4.505 4.340 0.003 0.000 0.207 39 L C 2.084 179.053 176.870 0.166 0.000 1.078 39 L CA 1.457 56.375 54.840 0.131 0.000 0.749 39 L CB -0.731 41.418 42.059 0.150 0.000 0.901 39 L HN 0.241 nan 8.230 nan 0.000 0.433 40 L N -0.293 121.063 121.223 0.221 0.000 2.141 40 L HA -0.160 4.182 4.340 0.003 0.000 0.209 40 L C 2.132 179.119 176.870 0.195 0.000 1.094 40 L CA 1.444 56.421 54.840 0.228 0.000 0.763 40 L CB -0.966 41.269 42.059 0.294 0.000 0.908 40 L HN 0.296 nan 8.230 nan 0.000 0.437 41 D N -0.622 119.916 120.400 0.231 0.000 2.144 41 D HA -0.115 4.527 4.640 0.003 0.000 0.200 41 D C 2.245 178.592 176.300 0.078 0.000 0.978 41 D CA 1.355 55.487 54.000 0.219 0.000 0.833 41 D CB -0.043 40.976 40.800 0.364 0.000 0.961 41 D HN 0.311 nan 8.370 nan 0.000 0.470 42 A N 0.676 123.484 122.820 -0.020 0.000 1.933 42 A HA -0.132 4.190 4.320 0.003 0.000 0.218 42 A C 2.351 179.813 177.584 -0.204 0.000 1.175 42 A CA 0.828 52.623 52.037 -0.402 0.000 0.628 42 A CB -0.647 18.086 19.000 -0.445 0.000 0.814 42 A HN 0.202 nan 8.150 nan 0.000 0.444 43 I N -0.542 119.986 120.570 -0.070 0.000 2.252 43 I HA -0.242 3.930 4.170 0.003 0.000 0.245 43 I C 2.361 178.413 176.117 -0.107 0.000 1.102 43 I CA 1.028 62.289 61.300 -0.066 0.000 1.385 43 I CB -0.315 37.688 38.000 0.006 0.000 1.064 43 I HN 0.292 nan 8.210 nan 0.000 0.414 44 L N -0.093 121.106 121.223 -0.041 0.000 2.083 44 L HA -0.194 4.147 4.340 0.003 0.000 0.209 44 L C 2.570 179.445 176.870 0.008 0.000 1.083 44 L CA 1.010 55.840 54.840 -0.016 0.000 0.752 44 L CB -0.459 41.619 42.059 0.032 0.000 0.899 44 L HN 0.085 nan 8.230 nan 0.000 0.433 45 V N -0.040 119.875 119.914 0.001 0.000 2.307 45 V HA -0.195 3.927 4.120 0.003 0.000 0.245 45 V C 2.616 178.730 176.094 0.032 0.000 1.045 45 V CA 1.968 64.315 62.300 0.079 0.000 1.024 45 V CB -1.148 30.638 31.823 -0.062 0.000 0.651 45 V HN 0.566 nan 8.190 nan 0.000 0.449 46 G N -0.306 108.434 108.800 -0.101 0.000 2.446 46 G HA2 -0.232 3.730 3.960 0.003 0.000 0.217 46 G HA3 -0.232 3.730 3.960 0.003 0.000 0.217 46 G C 1.590 176.381 174.900 -0.183 0.000 1.168 46 G CA 1.165 46.189 45.100 -0.127 0.000 0.771 46 G HN 0.460 nan 8.290 nan 0.000 0.551 47 L N -1.668 119.345 121.223 -0.349 0.000 2.068 47 L HA 0.106 4.448 4.340 0.003 0.000 0.204 47 L C 1.862 178.264 176.870 -0.780 0.000 1.076 47 L CA 0.750 55.159 54.840 -0.718 0.000 0.753 47 L CB -0.072 41.279 42.059 -1.181 0.000 0.910 47 L HN 0.201 nan 8.230 nan 0.000 0.439 48 Y N -2.329 117.868 120.300 -0.172 0.000 2.636 48 Y HA 0.100 4.652 4.550 0.003 0.000 0.260 48 Y C 0.530 176.346 175.900 -0.139 0.000 1.177 48 Y CA -1.367 56.620 58.100 -0.189 0.000 1.209 48 Y CB -0.209 38.074 38.460 -0.295 0.000 1.166 48 Y HN 0.143 nan 8.280 nan 0.000 0.531 49 W N 6.309 127.557 121.300 -0.087 0.000 2.193 49 W HA 0.115 4.776 4.660 0.003 0.000 0.338 49 W C -2.615 173.833 176.519 -0.118 0.000 1.310 49 W CA -1.239 56.068 57.345 -0.064 0.000 1.243 49 W CB 1.045 30.521 29.460 0.027 0.000 1.165 49 W HN 0.034 nan 8.180 nan 0.000 0.566 50 P HA 0.333 nan 4.420 nan 0.000 0.285 50 P C -1.100 175.697 177.300 -0.837 0.000 1.259 50 P CA -0.089 62.076 63.100 -1.557 0.000 0.794 50 P CB 1.694 32.616 31.700 -1.297 0.000 0.940 51 L N 0.428 121.183 121.223 -0.779 0.000 2.775 51 L HA 0.670 5.012 4.340 0.003 0.000 0.263 51 L C -1.289 175.440 176.870 -0.235 0.000 1.017 51 L CA -1.226 53.374 54.840 -0.400 0.000 0.891 51 L CB 2.044 43.925 42.059 -0.297 0.000 1.482 51 L HN 0.011 nan 8.230 nan 0.000 0.410 52 R N 2.496 122.923 120.500 -0.122 0.000 2.265 52 R HA 0.761 5.103 4.340 0.003 0.000 0.328 52 R C -0.867 175.457 176.300 0.040 0.000 0.969 52 R CA -0.351 55.736 56.100 -0.022 0.000 0.832 52 R CB 1.178 31.460 30.300 -0.031 0.000 1.139 52 R HN 0.889 nan 8.270 nan 0.000 0.457 69 T N 2.277 116.934 114.554 0.173 0.000 2.832 69 T HA 0.358 4.709 4.350 0.003 0.000 0.296 69 T C -0.802 174.056 174.700 0.263 0.000 0.968 69 T CA 0.013 62.247 62.100 0.223 0.000 1.107 69 T CB 0.319 69.317 68.868 0.216 0.000 0.916 69 T HN 0.280 nan 8.240 nan 0.000 0.517 70 Y N 3.639 123.976 120.300 0.061 0.000 2.406 70 Y HA 0.658 5.210 4.550 0.003 0.000 0.340 70 Y C -1.397 174.482 175.900 -0.035 0.000 0.975 70 Y CA -1.303 56.791 58.100 -0.010 0.000 1.056 70 Y CB 0.993 39.436 38.460 -0.030 0.000 1.210 70 Y HN 0.567 nan 8.280 nan 0.000 0.448 71 I N 5.660 125.863 120.570 -0.612 0.000 2.478 71 I HA 0.276 4.448 4.170 0.003 0.000 0.287 71 I C -1.645 174.037 176.117 -0.724 0.000 1.042 71 I CA -0.633 60.349 61.300 -0.529 0.000 1.067 71 I CB 2.040 39.839 38.000 -0.334 0.000 1.233 71 I HN 0.603 nan 8.210 nan 0.000 0.431 72 D N 6.595 126.657 120.400 -0.564 0.000 2.593 72 D HA 0.577 5.219 4.640 0.003 0.000 0.251 72 D C -1.668 174.529 176.300 -0.172 0.000 1.140 72 D CA -0.322 53.437 54.000 -0.403 0.000 0.855 72 D CB 1.808 42.423 40.800 -0.309 0.000 1.267 72 D HN 0.286 nan 8.370 nan 0.000 0.532 73 L N 4.805 125.961 121.223 -0.111 0.000 2.385 73 L HA 0.642 4.984 4.340 0.003 0.000 0.273 73 L C -1.597 175.335 176.870 0.104 0.000 0.990 73 L CA -0.535 54.318 54.840 0.022 0.000 0.821 73 L CB 1.497 43.572 42.059 0.026 0.000 1.279 73 L HN 0.498 nan 8.230 nan 0.000 0.412 74 I N 5.990 126.655 120.570 0.157 0.000 2.406 74 I HA 0.522 4.694 4.170 0.003 0.000 0.290 74 I C -0.856 175.463 176.117 0.338 0.000 0.999 74 I CA -0.546 60.856 61.300 0.170 0.000 1.124 74 I CB 1.262 39.334 38.000 0.119 0.000 1.289 74 I HN 0.630 nan 8.210 nan 0.000 0.441 75 F N 3.454 123.501 119.950 0.161 0.000 2.664 75 F HA 0.696 5.224 4.527 0.002 0.000 0.317 75 F C -0.834 175.097 175.800 0.219 0.000 1.108 75 F CA -1.127 56.972 58.000 0.165 0.000 0.957 75 F CB 1.291 40.358 39.000 0.113 0.000 1.365 75 F HN 0.350 nan 8.300 nan 0.000 0.475 76 E N 1.841 122.232 120.200 0.318 0.000 2.199 76 E HA 0.428 4.780 4.350 0.003 0.000 0.269 76 E C -1.659 175.138 176.600 0.328 0.000 0.899 76 E CA -0.943 55.574 56.400 0.195 0.000 0.772 76 E CB 1.574 31.361 29.700 0.144 0.000 1.155 76 E HN 0.584 nan 8.360 nan 0.000 0.408 77 K N 3.527 124.108 120.400 0.302 0.000 2.581 77 K HA 0.161 4.483 4.320 0.003 0.000 0.249 77 K C -1.439 175.310 176.600 0.249 0.000 0.966 77 K CA -0.415 56.081 56.287 0.348 0.000 0.811 77 K CB 1.170 33.979 32.500 0.514 0.000 1.223 77 K HN 0.664 nan 8.250 nan 0.000 0.438 78 D N 2.678 123.182 120.400 0.172 0.000 2.701 78 D HA -0.209 4.433 4.640 0.003 0.000 0.235 78 D C 0.757 177.104 176.300 0.078 0.000 1.155 78 D CA 2.045 56.117 54.000 0.119 0.000 0.649 78 D CB -1.093 39.786 40.800 0.131 0.000 1.050 78 D HN 1.031 nan 8.370 nan 0.000 0.425 79 G N -1.921 106.913 108.800 0.057 0.000 2.205 79 G HA2 -0.315 3.646 3.960 0.003 0.000 0.261 79 G HA3 -0.315 3.646 3.960 0.003 0.000 0.261 79 G C 0.505 175.376 174.900 -0.048 0.000 0.980 79 G CA 0.611 45.717 45.100 0.009 0.000 0.632 79 G HN 0.564 nan 8.290 nan 0.000 0.533 80 T N 0.786 115.294 114.554 -0.076 0.000 2.794 80 T HA 0.531 4.883 4.350 0.003 0.000 0.280 80 T C 0.006 174.458 174.700 -0.414 0.000 0.987 80 T CA -0.343 61.586 62.100 -0.285 0.000 0.993 80 T CB 1.941 70.557 68.868 -0.420 0.000 0.939 80 T HN 0.370 nan 8.240 nan 0.000 0.449 81 K N 3.023 123.173 120.400 -0.418 0.000 2.248 81 K HA 0.381 4.703 4.320 0.003 0.000 0.281 81 K C -1.269 175.103 176.600 -0.379 0.000 1.054 81 K CA -0.407 55.704 56.287 -0.294 0.000 0.903 81 K CB 0.413 32.813 32.500 -0.166 0.000 1.077 81 K HN 0.509 nan 8.250 nan 0.000 0.474 82 Y N 2.028 122.180 120.300 -0.247 0.000 2.567 82 Y HA 0.478 5.030 4.550 0.003 0.000 0.333 82 Y C -0.033 175.707 175.900 -0.265 0.000 1.106 82 Y CA -0.862 57.036 58.100 -0.336 0.000 1.157 82 Y CB 1.825 39.732 38.460 -0.921 0.000 1.277 82 Y HN 0.463 nan 8.280 nan 0.000 0.490 83 R N 2.243 122.744 120.500 0.001 0.000 2.510 83 R HA 0.605 4.947 4.340 0.003 0.000 0.287 83 R C -2.263 173.981 176.300 -0.092 0.000 1.084 83 R CA -0.328 55.656 56.100 -0.194 0.000 0.934 83 R CB 0.968 30.787 30.300 -0.803 0.000 1.201 83 R HN 0.793 nan 8.270 nan 0.000 0.431 84 I N 3.221 123.782 120.570 -0.016 0.000 2.433 84 I HA 0.372 4.544 4.170 0.003 0.000 0.292 84 I C -0.496 175.542 176.117 -0.131 0.000 1.001 84 I CA -0.738 60.548 61.300 -0.024 0.000 1.119 84 I CB 2.479 40.506 38.000 0.045 0.000 1.289 84 I HN 0.542 nan 8.210 nan 0.000 0.438 85 T N 6.099 120.559 114.554 -0.157 0.000 2.841 85 T HA 0.558 4.910 4.350 0.003 0.000 0.285 85 T C -0.451 174.093 174.700 -0.260 0.000 0.991 85 T CA -0.794 61.149 62.100 -0.262 0.000 0.966 85 T CB 1.364 70.103 68.868 -0.216 0.000 0.962 85 T HN 0.481 nan 8.240 nan 0.000 0.438 86 R N 1.776 122.041 120.500 -0.392 0.000 2.686 86 R HA 0.698 5.040 4.340 0.003 0.000 0.283 86 R C -0.650 175.310 176.300 -0.567 0.000 0.978 86 R CA -1.017 54.779 56.100 -0.507 0.000 0.897 86 R CB 2.639 32.711 30.300 -0.379 0.000 1.192 86 R HN 0.414 nan 8.270 nan 0.000 0.457 87 R N 2.972 123.032 120.500 -0.733 0.000 2.538 87 R HA 0.343 4.684 4.340 0.003 0.000 0.292 87 R C -1.562 174.334 176.300 -0.673 0.000 1.008 87 R CA -0.522 55.330 56.100 -0.415 0.000 0.896 87 R CB 1.011 31.226 30.300 -0.142 0.000 1.187 87 R HN 0.439 nan 8.270 nan 0.000 0.440 88 F N 5.571 125.414 119.950 -0.180 0.000 2.332 88 F HA 0.358 4.886 4.527 0.003 0.000 0.368 88 F C 0.410 176.167 175.800 -0.073 0.000 1.110 88 F CA -0.600 57.306 58.000 -0.156 0.000 1.087 88 F CB 1.031 39.924 39.000 -0.178 0.000 1.235 88 F HN 0.199 nan 8.300 nan 0.000 0.470 95 G N 0.841 109.672 108.800 0.052 0.000 2.707 95 G HA2 0.230 4.192 3.960 0.003 0.000 0.686 95 G HA3 0.230 4.192 3.960 0.003 0.000 0.686 95 G C -1.364 173.534 174.900 -0.005 0.000 1.315 95 G CA -0.074 45.046 45.100 0.032 0.000 0.832 95 G HN 1.050 nan 8.290 nan 0.000 0.573 96 E N -0.861 119.299 120.200 -0.067 0.000 2.390 96 E HA 0.713 5.065 4.350 0.003 0.000 0.277 96 E C -1.026 175.346 176.600 -0.380 0.000 0.939 96 E CA -1.270 54.952 56.400 -0.297 0.000 0.769 96 E CB 2.194 31.710 29.700 -0.306 0.000 1.251 96 E HN 0.513 nan 8.360 nan 0.000 0.450 97 I N 1.748 121.931 120.570 -0.645 0.000 2.509 97 I HA 0.416 4.588 4.170 0.003 0.000 0.293 97 I C -0.578 175.066 176.117 -0.789 0.000 1.020 97 I CA -0.676 60.335 61.300 -0.483 0.000 1.088 97 I CB 1.240 39.072 38.000 -0.280 0.000 1.267 97 I HN 0.606 nan 8.210 nan 0.000 0.430 98 H N 4.029 123.004 119.070 -0.160 0.000 2.856 98 H HA 0.772 5.329 4.556 0.003 0.000 0.355 98 H C -0.995 174.296 175.328 -0.061 0.000 1.079 98 H CA -0.729 55.236 56.048 -0.138 0.000 1.240 98 H CB 2.500 32.207 29.762 -0.091 0.000 1.701 98 H HN 0.753 nan 8.280 nan 0.000 0.527 99 A N 3.166 126.021 122.820 0.058 0.000 2.486 99 A HA 0.610 4.931 4.320 0.003 0.000 0.300 99 A C -0.999 176.610 177.584 0.041 0.000 1.048 99 A CA -0.751 51.341 52.037 0.092 0.000 0.696 99 A CB 2.186 21.259 19.000 0.123 0.000 1.278 99 A HN 0.659 nan 8.150 nan 0.000 0.405 100 M N 2.579 122.216 119.600 0.062 0.000 2.204 100 M HA 0.556 5.038 4.480 0.003 0.000 0.293 100 M C -1.396 174.912 176.300 0.013 0.000 0.994 100 M CA -0.188 55.118 55.300 0.010 0.000 0.925 100 M CB 1.355 33.938 32.600 -0.029 0.000 1.577 100 M HN 0.712 nan 8.290 nan 0.000 0.439 101 K N 3.339 123.755 120.400 0.027 0.000 2.395 101 K HA 0.713 5.035 4.320 0.003 0.000 0.245 101 K C -1.250 175.505 176.600 0.258 0.000 1.017 101 K CA -1.089 55.252 56.287 0.089 0.000 0.852 101 K CB 2.594 35.121 32.500 0.045 0.000 1.311 101 K HN 0.744 nan 8.250 nan 0.000 0.452 102 R N 0.420 121.044 120.500 0.208 0.000 2.740 102 R HA 0.504 4.845 4.340 0.003 0.000 0.282 102 R C -1.176 175.069 176.300 -0.092 0.000 0.969 102 R CA -0.995 55.120 56.100 0.025 0.000 0.918 102 R CB 0.852 31.076 30.300 -0.127 0.000 1.175 102 R HN 0.372 nan 8.270 nan 0.000 0.464 103 L N 2.265 123.226 121.223 -0.436 0.000 2.305 103 L HA 0.356 4.697 4.340 0.003 0.000 0.281 103 L C -1.122 175.464 176.870 -0.474 0.000 1.085 103 L CA -0.183 54.156 54.840 -0.835 0.000 0.813 103 L CB 1.625 43.031 42.059 -1.088 0.000 1.157 103 L HN 0.549 nan 8.230 nan 0.000 0.436 104 V N 6.587 126.256 119.914 -0.409 0.000 2.419 104 V HA 0.678 4.800 4.120 0.003 0.000 0.287 104 V C 0.799 176.750 176.094 -0.239 0.000 1.017 104 V CA 0.070 62.217 62.300 -0.255 0.000 0.844 104 V CB 0.163 31.884 31.823 -0.170 0.000 1.011 104 V HN 1.132 nan 8.190 nan 0.000 0.429 105 G N 4.647 113.320 108.800 -0.211 0.000 2.846 105 G HA2 -0.404 3.558 3.960 0.003 0.000 0.317 105 G HA3 -0.404 3.558 3.960 0.003 0.000 0.317 105 G C 0.831 175.605 174.900 -0.211 0.000 1.210 105 G CA 1.211 46.208 45.100 -0.172 0.000 0.972 105 G HN 0.739 nan 8.290 nan 0.000 0.567 106 N N 1.734 120.319 118.700 -0.192 0.000 2.171 106 N HA 0.211 4.953 4.740 0.003 0.000 0.212 106 N C 0.295 175.664 175.510 -0.235 0.000 1.184 106 N CA 0.840 53.775 53.050 -0.192 0.000 0.888 106 N CB 0.401 38.823 38.487 -0.109 0.000 1.038 106 N HN 0.796 nan 8.380 nan 0.000 0.517 107 E N -0.556 119.482 120.200 -0.270 0.000 2.336 107 E HA 0.229 4.581 4.350 0.003 0.000 0.267 107 E C -1.486 174.907 176.600 -0.345 0.000 0.906 107 E CA -1.002 55.259 56.400 -0.232 0.000 0.781 107 E CB 0.757 30.408 29.700 -0.082 0.000 1.261 107 E HN 0.039 nan 8.360 nan 0.000 0.436 108 W N 1.428 122.673 121.300 -0.092 0.000 2.390 108 W HA 0.416 5.078 4.660 0.003 0.000 0.312 108 W C -0.032 176.396 176.519 -0.152 0.000 1.123 108 W CA -0.560 56.712 57.345 -0.123 0.000 1.202 108 W CB 1.321 30.704 29.460 -0.129 0.000 1.251 108 W HN 0.222 nan 8.180 nan 0.000 0.511 109 K N 2.641 123.077 120.400 0.059 0.000 2.316 109 K HA 0.287 4.608 4.320 0.003 0.000 0.251 109 K C -0.410 176.175 176.600 -0.025 0.000 0.934 109 K CA -1.176 55.103 56.287 -0.013 0.000 0.802 109 K CB 1.510 34.007 32.500 -0.004 0.000 1.171 109 K HN 0.363 nan 8.250 nan 0.000 0.426 110 H N 1.430 120.519 119.070 0.031 0.000 3.001 110 H HA -0.040 4.518 4.556 0.003 0.000 0.334 110 H C 0.979 176.280 175.328 -0.045 0.000 1.034 110 H CA 0.343 56.386 56.048 -0.008 0.000 1.420 110 H CB 0.804 30.555 29.762 -0.018 0.000 1.405 110 H HN 0.305 nan 8.280 nan 0.000 0.593 111 V N 2.539 122.457 119.914 0.006 0.000 3.307 111 V HA 0.004 4.126 4.120 0.003 0.000 0.253 111 V C 1.246 177.209 176.094 -0.219 0.000 1.149 111 V CA 1.108 63.313 62.300 -0.159 0.000 1.112 111 V CB 0.490 32.062 31.823 -0.418 0.000 0.777 111 V HN 0.768 nan 8.190 nan 0.000 0.464 112 T N -1.460 113.004 114.554 -0.149 0.000 2.711 112 T HA 0.228 4.579 4.350 0.003 0.000 0.302 112 T C -1.341 173.317 174.700 -0.071 0.000 1.373 112 T CA -0.522 61.514 62.100 -0.106 0.000 1.000 112 T CB 1.775 70.557 68.868 -0.142 0.000 1.483 112 T HN 0.310 nan 8.240 nan 0.000 0.499 113 E N 2.249 122.412 120.200 -0.062 0.000 2.452 113 E HA 0.090 4.442 4.350 0.003 0.000 0.261 113 E C -1.939 174.608 176.600 -0.088 0.000 0.987 113 E CA -1.324 55.021 56.400 -0.092 0.000 0.926 113 E CB 0.649 30.317 29.700 -0.053 0.000 0.934 113 E HN 0.224 nan 8.360 nan 0.000 0.452 114 P HA 0.004 nan 4.420 nan 0.000 0.235 114 P C -1.144 176.152 177.300 -0.005 0.000 1.765 114 P CA 0.077 63.136 63.100 -0.069 0.000 1.034 114 P CB -0.282 31.326 31.700 -0.152 0.000 1.984 115 S N -0.987 114.723 115.700 0.016 0.000 2.595 115 S HA 0.335 4.807 4.470 0.003 0.000 0.281 115 S C 1.156 175.768 174.600 0.020 0.000 1.117 115 S CA -0.466 57.759 58.200 0.041 0.000 0.873 115 S CB 1.714 64.923 63.200 0.014 0.000 1.108 115 S HN 0.026 nan 8.310 nan 0.000 0.477 116 S N 1.000 116.696 115.700 -0.008 0.000 2.359 116 S HA -0.174 4.298 4.470 0.003 0.000 0.224 116 S C 1.751 176.298 174.600 -0.089 0.000 1.035 116 S CA 1.974 60.072 58.200 -0.170 0.000 1.018 116 S CB -0.689 62.421 63.200 -0.150 0.000 0.876 116 S HN 0.791 nan 8.310 nan 0.000 0.448 117 K N 0.359 120.733 120.400 -0.044 0.000 2.057 117 K HA -0.012 4.310 4.320 0.003 0.000 0.206 117 K C 2.210 178.804 176.600 -0.010 0.000 1.050 117 K CA 1.182 57.448 56.287 -0.035 0.000 0.935 117 K CB -0.510 31.977 32.500 -0.022 0.000 0.715 117 K HN 0.381 nan 8.250 nan 0.000 0.439 118 A N 1.300 124.122 122.820 0.004 0.000 1.877 118 A HA -0.126 4.196 4.320 0.003 0.000 0.216 118 A C 2.087 179.706 177.584 0.059 0.000 1.186 118 A CA 1.470 53.524 52.037 0.029 0.000 0.620 118 A CB -0.569 18.439 19.000 0.014 0.000 0.822 118 A HN 0.346 nan 8.150 nan 0.000 0.443 119 I N -0.824 119.764 120.570 0.031 0.000 2.226 119 I HA -0.206 3.965 4.170 0.003 0.000 0.245 119 I C 2.809 178.973 176.117 0.079 0.000 1.100 119 I CA 1.480 62.812 61.300 0.052 0.000 1.374 119 I CB -0.254 37.754 38.000 0.014 0.000 1.057 119 I HN 0.391 nan 8.210 nan 0.000 0.413 120 S N 0.459 116.170 115.700 0.018 0.000 2.382 120 S HA -0.159 4.313 4.470 0.003 0.000 0.228 120 S C 2.176 176.795 174.600 0.031 0.000 1.027 120 S CA 1.412 59.612 58.200 -0.001 0.000 0.991 120 S CB -0.160 63.001 63.200 -0.066 0.000 0.823 120 S HN 0.478 nan 8.310 nan 0.000 0.469 121 A N 0.209 123.056 122.820 0.046 0.000 1.930 121 A HA 0.051 4.373 4.320 0.003 0.000 0.217 121 A C 1.935 179.564 177.584 0.076 0.000 1.175 121 A CA 1.316 53.382 52.037 0.048 0.000 0.627 121 A CB -0.944 18.085 19.000 0.049 0.000 0.815 121 A HN 0.648 nan 8.150 nan 0.000 0.443 122 F N -0.067 119.874 119.950 -0.014 0.000 2.102 122 F HA -0.172 4.356 4.527 0.003 0.000 0.298 122 F C 2.287 178.073 175.800 -0.024 0.000 1.105 122 F CA 1.871 59.862 58.000 -0.014 0.000 1.239 122 F CB -0.129 38.861 39.000 -0.016 0.000 0.991 122 F HN 0.079 nan 8.300 nan 0.000 0.474 123 M N 0.229 119.899 119.600 0.115 0.000 2.159 123 M HA -0.183 4.299 4.480 0.003 0.000 0.263 123 M C 2.026 178.334 176.300 0.014 0.000 1.063 123 M CA 1.422 56.731 55.300 0.015 0.000 1.110 123 M CB -1.195 31.392 32.600 -0.022 0.000 1.374 123 M HN 0.179 nan 8.290 nan 0.000 0.411 124 E N 0.198 120.419 120.200 0.035 0.000 2.265 124 E HA -0.146 4.206 4.350 0.003 0.000 0.196 124 E C 1.857 178.443 176.600 -0.024 0.000 0.996 124 E CA 0.913 57.339 56.400 0.043 0.000 0.832 124 E CB -0.030 29.684 29.700 0.022 0.000 0.756 124 E HN 0.575 nan 8.360 nan 0.000 0.491 125 K N -0.121 120.208 120.400 -0.118 0.000 2.202 125 K HA 0.016 4.338 4.320 0.003 0.000 0.201 125 K C 2.130 178.606 176.600 -0.207 0.000 1.051 125 K CA 0.071 56.258 56.287 -0.166 0.000 0.977 125 K CB 0.044 32.407 32.500 -0.228 0.000 0.792 125 K HN -0.046 nan 8.250 nan 0.000 0.469 126 L N 1.073 122.103 121.223 -0.322 0.000 2.023 126 L HA 0.054 4.396 4.340 0.003 0.000 0.205 126 L C 0.559 177.393 176.870 -0.059 0.000 1.073 126 L CA 1.764 56.451 54.840 -0.256 0.000 0.745 126 L CB 0.265 42.108 42.059 -0.361 0.000 0.900 126 L HN 0.034 nan 8.230 nan 0.000 0.435 127 I N 1.145 121.714 120.570 -0.001 0.000 2.649 127 I HA 0.252 4.424 4.170 0.003 0.000 0.275 127 I C -2.398 173.837 176.117 0.197 0.000 1.153 127 I CA -1.717 59.646 61.300 0.105 0.000 1.069 127 I CB 1.140 39.213 38.000 0.122 0.000 1.227 127 I HN 0.017 nan 8.210 nan 0.000 0.505 128 P HA -0.160 nan 4.420 nan 0.000 0.261 128 P C 0.436 177.790 177.300 0.090 0.000 1.173 128 P CA 0.312 63.477 63.100 0.109 0.000 0.760 128 P CB 0.862 32.590 31.700 0.047 0.000 0.783 129 Y N 5.536 125.708 120.300 -0.212 0.000 2.139 129 Y HA -0.326 4.226 4.550 0.003 0.000 0.282 129 Y C 2.163 177.906 175.900 -0.262 0.000 1.179 129 Y CA 2.524 60.261 58.100 -0.605 0.000 1.161 129 Y CB -0.727 37.371 38.460 -0.604 0.000 0.970 129 Y HN 0.430 nan 8.280 nan 0.000 0.511 130 N N 0.008 118.620 118.700 -0.147 0.000 2.244 130 N HA -0.182 4.560 4.740 0.003 0.000 0.183 130 N C 1.671 177.106 175.510 -0.124 0.000 1.016 130 N CA 1.775 54.719 53.050 -0.176 0.000 0.866 130 N CB -0.662 37.779 38.487 -0.076 0.000 0.980 130 N HN 0.345 nan 8.380 nan 0.000 0.430 131 I N 0.678 121.221 120.570 -0.044 0.000 2.252 131 I HA -0.133 4.039 4.170 0.003 0.000 0.245 131 I C 2.183 178.306 176.117 0.010 0.000 1.102 131 I CA 0.606 61.903 61.300 -0.004 0.000 1.385 131 I CB -1.200 36.827 38.000 0.046 0.000 1.064 131 I HN -0.029 nan 8.210 nan 0.000 0.414 132 F N 1.627 121.504 119.950 -0.122 0.000 2.102 132 F HA -0.180 4.349 4.527 0.003 0.000 0.298 132 F C 2.364 178.082 175.800 -0.136 0.000 1.105 132 F CA 1.661 59.606 58.000 -0.092 0.000 1.239 132 F CB -0.204 38.757 39.000 -0.065 0.000 0.991 132 F HN -0.099 nan 8.300 nan 0.000 0.474 133 L N -0.257 120.849 121.223 -0.196 0.000 2.179 133 L HA -0.147 4.194 4.340 0.003 0.000 0.208 133 L C 1.802 178.576 176.870 -0.160 0.000 1.096 133 L CA 0.807 55.511 54.840 -0.227 0.000 0.779 133 L CB -0.660 41.167 42.059 -0.387 0.000 0.922 133 L HN 0.173 nan 8.230 nan 0.000 0.443 134 N N -0.112 118.497 118.700 -0.151 0.000 2.395 134 N HA 0.024 4.765 4.740 0.003 0.000 0.175 134 N C 1.472 176.923 175.510 -0.098 0.000 1.029 134 N CA 1.158 54.144 53.050 -0.107 0.000 0.897 134 N CB 0.511 38.945 38.487 -0.088 0.000 0.991 134 N HN 0.241 nan 8.380 nan 0.000 0.441 135 A N -0.728 122.025 122.820 -0.112 0.000 2.287 135 A HA 0.384 4.705 4.320 0.003 0.000 0.214 135 A C 1.736 179.238 177.584 -0.137 0.000 1.228 135 A CA -0.103 51.875 52.037 -0.098 0.000 0.939 135 A CB 0.486 19.450 19.000 -0.059 0.000 0.992 135 A HN 0.060 nan 8.150 nan 0.000 0.502 136 I N -2.745 117.684 120.570 -0.236 0.000 3.366 136 I HA 0.171 4.343 4.170 0.003 0.000 0.267 136 I C 0.366 176.273 176.117 -0.351 0.000 1.149 136 I CA 0.111 61.217 61.300 -0.324 0.000 1.436 136 I CB 0.235 37.927 38.000 -0.513 0.000 1.379 136 I HN 0.267 nan 8.210 nan 0.000 0.460 137 Y N 3.780 123.716 120.300 -0.607 0.000 2.452 137 Y HA 0.440 4.992 4.550 0.003 0.000 0.348 137 Y C -0.235 175.529 175.900 -0.228 0.000 0.985 137 Y CA -0.342 57.500 58.100 -0.430 0.000 1.214 137 Y CB 0.340 38.527 38.460 -0.455 0.000 1.136 137 Y HN -0.046 nan 8.280 nan 0.000 0.523 138 I N 7.636 127.919 120.570 -0.479 0.000 2.339 138 I HA 0.429 4.601 4.170 0.003 0.000 0.290 138 I C -0.041 175.810 176.117 -0.444 0.000 0.994 138 I CA -0.700 60.397 61.300 -0.338 0.000 1.191 138 I CB 0.886 38.750 38.000 -0.227 0.000 1.343 138 I HN 0.453 nan 8.210 nan 0.000 0.458 139 R N 3.828 124.176 120.500 -0.253 0.000 2.854 139 R HA 0.237 4.579 4.340 0.003 0.000 0.271 139 R C 0.614 176.867 176.300 -0.077 0.000 0.994 139 R CA -0.609 55.392 56.100 -0.165 0.000 0.945 139 R CB 1.954 32.249 30.300 -0.008 0.000 1.194 139 R HN 0.676 nan 8.270 nan 0.000 0.476 140 Q N 0.998 120.769 119.800 -0.048 0.000 2.112 140 Q HA -0.161 4.181 4.340 0.003 0.000 0.206 140 Q C 1.444 177.434 176.000 -0.016 0.000 0.987 140 Q CA 2.475 58.261 55.803 -0.028 0.000 0.858 140 Q CB -0.346 28.384 28.738 -0.012 0.000 0.905 140 Q HN 0.917 nan 8.270 nan 0.000 0.420 141 G N 0.259 109.058 108.800 -0.001 0.000 2.469 141 G HA2 -0.315 3.647 3.960 0.003 0.000 0.220 141 G HA3 -0.315 3.647 3.960 0.003 0.000 0.220 141 G C 1.207 176.103 174.900 -0.007 0.000 1.136 141 G CA 1.005 46.107 45.100 0.003 0.000 0.759 141 G HN 0.493 nan 8.290 nan 0.000 0.562 142 Q N -0.388 119.402 119.800 -0.015 0.000 2.079 142 Q HA -0.020 4.322 4.340 0.003 0.000 0.200 142 Q C 2.622 178.605 176.000 -0.028 0.000 0.974 142 Q CA 0.802 56.590 55.803 -0.025 0.000 0.840 142 Q CB -0.149 28.566 28.738 -0.037 0.000 0.898 142 Q HN 0.381 nan 8.270 nan 0.000 0.430 143 I N 1.462 122.012 120.570 -0.032 0.000 2.179 143 I HA -0.237 3.934 4.170 0.003 0.000 0.242 143 I C 1.500 177.605 176.117 -0.021 0.000 1.088 143 I CA 1.527 62.809 61.300 -0.030 0.000 1.357 143 I CB -1.157 36.823 38.000 -0.033 0.000 1.051 143 I HN 0.173 nan 8.210 nan 0.000 0.409 144 D N 1.311 121.701 120.400 -0.016 0.000 2.133 144 D HA -0.160 4.482 4.640 0.003 0.000 0.195 144 D C 2.264 178.557 176.300 -0.011 0.000 0.997 144 D CA 1.722 55.715 54.000 -0.011 0.000 0.840 144 D CB -0.158 40.638 40.800 -0.007 0.000 0.947 144 D HN 0.346 nan 8.370 nan 0.000 0.452 145 A N 0.435 123.248 122.820 -0.012 0.000 1.933 145 A HA -0.140 4.181 4.320 0.003 0.000 0.218 145 A C 2.028 179.604 177.584 -0.014 0.000 1.175 145 A CA 0.866 52.896 52.037 -0.012 0.000 0.628 145 A CB -0.418 18.575 19.000 -0.012 0.000 0.814 145 A HN 0.117 nan 8.150 nan 0.000 0.444 146 I N -0.483 120.077 120.570 -0.017 0.000 2.202 146 I HA -0.063 4.109 4.170 0.003 0.000 0.242 146 I C 1.126 177.235 176.117 -0.015 0.000 1.091 146 I CA 0.608 61.898 61.300 -0.017 0.000 1.368 146 I CB -1.609 36.378 38.000 -0.021 0.000 1.058 146 I HN 0.135 nan 8.210 nan 0.000 0.410 147 L N 0.000 121.215 121.223 -0.014 0.000 2.949 147 L HA 0.000 4.342 4.340 0.003 0.000 0.249 147 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 147 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502