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 4ubp_1_B DATA FIRST_RESID 5 DATA SEQUENCE NYIVPGEYRV AEGEIEINAG REKTTIRVSN TGDRPIQVGS HIHFVEVNKE DATA SEQUENCE LLFDRAEGIG RRLNIPSGTA ARFEPGEEME VELTELGGNR EVFGISDLTN DATA SEQUENCE GSVDNKELIL QRAKELGYKG VE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.568 175.510 0.097 0.000 1.280 5 N CA 0.000 53.094 53.050 0.073 0.000 0.885 5 N CB 0.000 38.528 38.487 0.069 0.000 1.341 6 Y N 1.227 121.527 120.300 -0.001 0.000 2.620 6 Y HA 0.303 4.853 4.550 -0.000 0.000 0.330 6 Y C 0.262 176.160 175.900 -0.004 0.000 1.186 6 Y CA 0.424 58.522 58.100 -0.003 0.000 1.467 6 Y CB 0.267 38.725 38.460 -0.003 0.000 1.262 6 Y HN 0.376 nan 8.280 nan 0.000 0.550 7 I N 7.247 127.648 120.570 -0.282 0.000 2.304 7 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 7 I C -0.892 175.135 176.117 -0.150 0.000 1.018 7 I CA -0.686 60.523 61.300 -0.152 0.000 1.260 7 I CB 0.943 38.851 38.000 -0.153 0.000 1.390 7 I HN 0.295 nan 8.210 nan 0.000 0.475 8 V N 9.073 129.012 119.914 0.043 0.000 2.318 8 V HA 0.244 4.364 4.120 -0.000 0.000 0.271 8 V C -2.072 174.018 176.094 -0.006 0.000 1.030 8 V CA -1.826 60.512 62.300 0.064 0.000 0.844 8 V CB 0.927 32.818 31.823 0.113 0.000 1.015 8 V HN 0.583 nan 8.190 nan 0.000 0.460 9 P HA 0.122 nan 4.420 nan 0.000 0.261 9 P C 1.043 178.312 177.300 -0.052 0.000 1.173 9 P CA 1.315 64.391 63.100 -0.042 0.000 0.760 9 P CB 0.429 32.104 31.700 -0.042 0.000 0.783 10 G N 1.687 110.455 108.800 -0.053 0.000 2.168 10 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 10 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 10 G C 0.204 175.014 174.900 -0.150 0.000 0.977 10 G CA 0.356 45.406 45.100 -0.083 0.000 0.659 10 G HN 0.729 nan 8.290 nan 0.000 0.533 11 E N -0.159 119.981 120.200 -0.101 0.000 2.404 11 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 11 E C -0.301 176.266 176.600 -0.055 0.000 1.074 11 E CA -0.579 55.748 56.400 -0.122 0.000 0.917 11 E CB 0.607 30.294 29.700 -0.022 0.000 0.965 11 E HN 0.281 nan 8.360 nan 0.000 0.433 12 Y N 0.753 121.063 120.300 0.017 0.000 2.307 12 Y HA 0.289 4.839 4.550 -0.000 0.000 0.324 12 Y C 0.513 176.422 175.900 0.014 0.000 1.238 12 Y CA -0.925 57.183 58.100 0.013 0.000 1.280 12 Y CB 1.102 39.568 38.460 0.011 0.000 1.248 12 Y HN 0.558 nan 8.280 nan 0.000 0.508 13 R N 2.276 122.893 120.500 0.195 0.000 2.513 13 R HA 0.512 4.852 4.340 -0.000 0.000 0.283 13 R C -1.587 174.749 176.300 0.061 0.000 1.535 13 R CA -0.497 55.664 56.100 0.102 0.000 1.315 13 R CB 0.202 30.545 30.300 0.072 0.000 1.163 13 R HN 0.585 nan 8.270 nan 0.000 0.573 14 V N 1.383 121.324 119.914 0.045 0.000 2.924 14 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 14 V C 0.812 176.902 176.094 -0.007 0.000 1.073 14 V CA -0.495 61.798 62.300 -0.012 0.000 1.098 14 V CB 1.079 32.883 31.823 -0.032 0.000 1.000 14 V HN 0.711 nan 8.190 nan 0.000 0.484 15 A N 2.916 125.723 122.820 -0.021 0.000 2.346 15 A HA 0.404 4.724 4.320 -0.000 0.000 0.255 15 A C 0.523 178.101 177.584 -0.010 0.000 1.113 15 A CA -0.389 51.641 52.037 -0.013 0.000 0.798 15 A CB -0.058 18.931 19.000 -0.018 0.000 1.073 15 A HN 0.960 nan 8.150 nan 0.000 0.502 16 E N -0.657 119.539 120.200 -0.007 0.000 2.349 16 E HA 0.501 4.851 4.350 -0.000 0.000 0.262 16 E C 0.543 177.138 176.600 -0.009 0.000 1.088 16 E CA 1.054 57.450 56.400 -0.005 0.000 0.899 16 E CB 1.122 30.821 29.700 -0.003 0.000 1.044 16 E HN 1.367 nan 8.360 nan 0.000 0.420 17 G N 1.279 110.074 108.800 -0.008 0.000 2.373 17 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.634 17 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.634 17 G C -1.263 173.631 174.900 -0.011 0.000 1.267 17 G CA -0.771 44.324 45.100 -0.009 0.000 1.008 17 G HN 0.391 nan 8.290 nan 0.000 0.497 18 E N -1.149 119.045 120.200 -0.011 0.000 2.408 18 E HA 0.695 5.045 4.350 -0.000 0.000 0.275 18 E C -0.556 176.037 176.600 -0.012 0.000 0.935 18 E CA -0.852 55.541 56.400 -0.011 0.000 0.775 18 E CB 1.945 31.639 29.700 -0.009 0.000 1.277 18 E HN 0.501 nan 8.360 nan 0.000 0.455 19 I N 1.643 122.205 120.570 -0.013 0.000 2.339 19 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 19 I C 0.025 176.137 176.117 -0.008 0.000 0.994 19 I CA -0.487 60.806 61.300 -0.012 0.000 1.191 19 I CB 1.121 39.113 38.000 -0.014 0.000 1.343 19 I HN 0.599 nan 8.210 nan 0.000 0.458 20 E N 7.307 127.502 120.200 -0.007 0.000 2.194 20 E HA 0.366 4.716 4.350 -0.000 0.000 0.284 20 E C -0.405 176.193 176.600 -0.003 0.000 1.035 20 E CA -0.565 55.831 56.400 -0.006 0.000 0.836 20 E CB 1.077 30.773 29.700 -0.007 0.000 1.070 20 E HN 0.592 nan 8.360 nan 0.000 0.401 21 I N 1.794 122.363 120.570 -0.002 0.000 2.612 21 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 21 I C -0.214 175.903 176.117 -0.000 0.000 1.011 21 I CA -0.921 60.382 61.300 0.005 0.000 1.326 21 I CB 1.004 39.011 38.000 0.010 0.000 1.427 21 I HN 0.545 nan 8.210 nan 0.000 0.537 22 N N 2.281 120.984 118.700 0.006 0.000 2.725 22 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 22 N C -0.069 175.438 175.510 -0.006 0.000 1.031 22 N CA 1.020 54.069 53.050 -0.001 0.000 0.720 22 N CB -1.351 37.126 38.487 -0.016 0.000 0.930 22 N HN 0.928 nan 8.380 nan 0.000 0.543 23 A N -0.479 122.339 122.820 -0.003 0.000 2.462 23 A HA 0.546 4.866 4.320 -0.000 0.000 0.243 23 A C 1.635 179.216 177.584 -0.005 0.000 1.076 23 A CA 0.820 52.854 52.037 -0.005 0.000 0.773 23 A CB 0.142 19.140 19.000 -0.003 0.000 1.010 23 A HN 1.305 nan 8.150 nan 0.000 0.493 24 G N 1.394 110.190 108.800 -0.007 0.000 2.179 24 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 24 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 24 G C 0.362 175.258 174.900 -0.007 0.000 0.977 24 G CA 0.643 45.740 45.100 -0.006 0.000 0.641 24 G HN 0.943 nan 8.290 nan 0.000 0.533 25 R N 0.699 121.192 120.500 -0.010 0.000 2.428 25 R HA 0.498 4.838 4.340 -0.000 0.000 0.294 25 R C 0.275 176.565 176.300 -0.017 0.000 1.000 25 R CA -0.701 55.391 56.100 -0.013 0.000 0.960 25 R CB 1.362 31.653 30.300 -0.016 0.000 1.076 25 R HN 0.423 nan 8.270 nan 0.000 0.475 26 E N 2.649 122.840 120.200 -0.015 0.000 2.452 26 E HA -0.047 4.303 4.350 -0.000 0.000 0.261 26 E C -0.797 175.787 176.600 -0.026 0.000 0.987 26 E CA 0.397 56.786 56.400 -0.017 0.000 0.926 26 E CB 0.647 30.339 29.700 -0.013 0.000 0.934 26 E HN 0.282 nan 8.360 nan 0.000 0.452 27 K N 2.454 122.836 120.400 -0.030 0.000 2.207 27 K HA 0.424 4.744 4.320 -0.000 0.000 0.255 27 K C -1.079 175.496 176.600 -0.042 0.000 0.941 27 K CA -0.696 55.566 56.287 -0.041 0.000 0.825 27 K CB 2.179 34.655 32.500 -0.040 0.000 1.119 27 K HN 0.386 nan 8.250 nan 0.000 0.430 28 T N 1.067 115.585 114.554 -0.059 0.000 2.921 28 T HA 0.264 4.614 4.350 -0.000 0.000 0.297 28 T C -0.830 173.823 174.700 -0.079 0.000 1.013 28 T CA -0.683 61.383 62.100 -0.056 0.000 0.990 28 T CB 1.763 70.601 68.868 -0.051 0.000 1.023 28 T HN 0.387 nan 8.240 nan 0.000 0.447 29 T N 4.076 118.594 114.554 -0.059 0.000 2.767 29 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 29 T C 0.055 174.726 174.700 -0.049 0.000 0.973 29 T CA -0.566 61.496 62.100 -0.065 0.000 0.996 29 T CB 0.081 68.924 68.868 -0.043 0.000 0.927 29 T HN 0.622 nan 8.240 nan 0.000 0.456 30 I N -0.139 120.392 120.570 -0.066 0.000 2.934 30 I HA 0.694 4.864 4.170 -0.000 0.000 0.306 30 I C -0.614 175.507 176.117 0.007 0.000 1.110 30 I CA -1.513 59.775 61.300 -0.020 0.000 1.019 30 I CB 2.143 40.137 38.000 -0.010 0.000 1.227 30 I HN 0.276 nan 8.210 nan 0.000 0.434 31 R N 2.888 123.425 120.500 0.062 0.000 2.349 31 R HA 0.760 5.100 4.340 -0.000 0.000 0.299 31 R C -1.256 175.135 176.300 0.151 0.000 1.027 31 R CA -0.830 55.327 56.100 0.095 0.000 0.958 31 R CB 2.100 32.452 30.300 0.087 0.000 1.047 31 R HN 0.521 nan 8.270 nan 0.000 0.468 32 V N 1.329 121.354 119.914 0.185 0.000 2.686 32 V HA 0.281 4.401 4.120 -0.000 0.000 0.306 32 V C -0.551 175.646 176.094 0.172 0.000 1.065 32 V CA -0.710 61.701 62.300 0.185 0.000 0.894 32 V CB 2.033 33.920 31.823 0.107 0.000 1.004 32 V HN 0.794 nan 8.190 nan 0.000 0.424 33 S N 3.401 119.156 115.700 0.092 0.000 2.473 33 S HA 0.449 4.919 4.470 -0.000 0.000 0.307 33 S C -0.500 174.086 174.600 -0.024 0.000 1.094 33 S CA -0.625 57.620 58.200 0.075 0.000 1.070 33 S CB 1.155 64.402 63.200 0.078 0.000 1.019 33 S HN 0.785 nan 8.310 nan 0.000 0.480 34 N N 3.207 121.908 118.700 0.003 0.000 2.439 34 N HA 0.110 4.850 4.740 -0.000 0.000 0.243 34 N C 1.148 176.664 175.510 0.010 0.000 1.088 34 N CA -0.016 53.016 53.050 -0.030 0.000 0.940 34 N CB 0.958 39.478 38.487 0.055 0.000 1.180 34 N HN 0.751 nan 8.380 nan 0.000 0.505 35 T N -0.293 114.254 114.554 -0.013 0.000 3.148 35 T HA 0.182 4.532 4.350 -0.000 0.000 0.253 35 T C 0.977 175.671 174.700 -0.010 0.000 1.134 35 T CA -0.051 62.045 62.100 -0.006 0.000 1.051 35 T CB -0.169 68.688 68.868 -0.017 0.000 0.959 35 T HN 0.304 nan 8.240 nan 0.000 0.525 36 G N 1.375 110.168 108.800 -0.012 0.000 2.557 36 G HA2 0.440 4.400 3.960 -0.000 0.000 0.292 36 G HA3 0.440 4.400 3.960 -0.000 0.000 0.292 36 G C -0.024 174.879 174.900 0.004 0.000 1.237 36 G CA -0.179 44.914 45.100 -0.012 0.000 0.978 36 G HN 0.387 nan 8.290 nan 0.000 0.498 37 D N -2.041 118.361 120.400 0.003 0.000 2.402 37 D HA 0.144 4.784 4.640 -0.000 0.000 0.216 37 D C 0.735 177.044 176.300 0.015 0.000 1.128 37 D CA -0.237 53.769 54.000 0.010 0.000 0.833 37 D CB 0.386 41.188 40.800 0.005 0.000 0.971 37 D HN 0.224 nan 8.370 nan 0.000 0.503 38 R N 0.622 121.132 120.500 0.016 0.000 2.807 38 R HA 0.524 4.864 4.340 -0.000 0.000 0.276 38 R C -2.678 173.644 176.300 0.037 0.000 0.979 38 R CA -1.994 54.119 56.100 0.022 0.000 0.928 38 R CB 2.009 32.317 30.300 0.013 0.000 1.191 38 R HN -0.029 nan 8.270 nan 0.000 0.471 39 P HA 0.158 nan 4.420 nan 0.000 0.271 39 P C -0.739 176.609 177.300 0.079 0.000 1.216 39 P CA 0.164 63.307 63.100 0.071 0.000 0.776 39 P CB 0.887 32.623 31.700 0.060 0.000 0.881 40 I N 2.007 122.654 120.570 0.128 0.000 2.466 40 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 40 I C 0.138 176.387 176.117 0.220 0.000 1.026 40 I CA -0.617 60.762 61.300 0.132 0.000 1.078 40 I CB 2.227 40.274 38.000 0.079 0.000 1.249 40 I HN 0.301 nan 8.210 nan 0.000 0.429 41 Q N 5.286 125.179 119.800 0.154 0.000 2.340 41 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 41 Q C -1.809 174.277 176.000 0.144 0.000 1.031 41 Q CA -0.642 55.253 55.803 0.154 0.000 0.804 41 Q CB 2.491 31.283 28.738 0.091 0.000 1.286 41 Q HN 0.508 nan 8.270 nan 0.000 0.448 42 V N 3.274 123.296 119.914 0.181 0.000 2.444 42 V HA 0.607 4.727 4.120 -0.000 0.000 0.294 42 V C 0.533 176.718 176.094 0.153 0.000 1.022 42 V CA -0.603 61.797 62.300 0.166 0.000 0.850 42 V CB 1.407 33.375 31.823 0.241 0.000 0.992 42 V HN 0.902 nan 8.190 nan 0.000 0.426 43 G N 2.422 111.298 108.800 0.127 0.000 2.606 43 G HA2 0.331 4.291 3.960 -0.000 0.000 0.252 43 G HA3 0.331 4.291 3.960 -0.000 0.000 0.252 43 G C 1.196 176.190 174.900 0.157 0.000 1.206 43 G CA 0.328 45.506 45.100 0.129 0.000 0.861 43 G HN 0.949 nan 8.290 nan 0.000 0.561 44 S N -0.507 115.296 115.700 0.171 0.000 2.400 44 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 44 S C 1.474 176.125 174.600 0.085 0.000 1.025 44 S CA 1.732 60.029 58.200 0.163 0.000 0.993 44 S CB -0.273 63.085 63.200 0.263 0.000 0.808 44 S HN 0.638 nan 8.310 nan 0.000 0.478 45 H N -0.220 118.899 119.070 0.081 0.000 2.674 45 H HA 0.517 5.073 4.556 -0.000 0.000 0.274 45 H C -0.071 175.314 175.328 0.096 0.000 1.121 45 H CA -0.597 55.498 56.048 0.078 0.000 1.132 45 H CB 0.290 30.084 29.762 0.055 0.000 1.606 45 H HN 0.424 nan 8.280 nan 0.000 0.558 46 I N 1.444 122.122 120.570 0.181 0.000 2.416 46 I HA 0.020 4.190 4.170 -0.000 0.000 0.288 46 I C 0.358 176.593 176.117 0.197 0.000 1.051 46 I CA -0.426 60.968 61.300 0.157 0.000 1.375 46 I CB 0.335 38.399 38.000 0.107 0.000 1.407 46 I HN 0.349 nan 8.210 nan 0.000 0.516 47 H N 7.156 126.263 119.070 0.063 0.000 3.216 47 H HA -0.163 4.393 4.556 -0.000 0.000 0.283 47 H C 0.301 175.680 175.328 0.084 0.000 0.921 47 H CA 0.291 56.375 56.048 0.060 0.000 1.419 47 H CB 0.466 30.236 29.762 0.014 0.000 1.460 47 H HN 0.758 nan 8.280 nan 0.000 0.553 48 F N 4.580 124.547 119.950 0.030 0.000 2.234 48 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 48 F C 2.170 177.954 175.800 -0.025 0.000 1.087 48 F CA 1.186 59.160 58.000 -0.044 0.000 1.340 48 F CB -0.123 38.830 39.000 -0.078 0.000 1.031 48 F HN 0.459 nan 8.300 nan 0.000 0.500 49 V N 0.221 120.058 119.914 -0.129 0.000 2.867 49 V HA -0.204 3.916 4.120 -0.000 0.000 0.260 49 V C 1.415 177.357 176.094 -0.255 0.000 1.099 49 V CA 1.923 64.145 62.300 -0.131 0.000 1.122 49 V CB -0.450 31.188 31.823 -0.310 0.000 0.708 49 V HN 0.361 nan 8.190 nan 0.000 0.490 50 E N 0.186 120.207 120.200 -0.298 0.000 2.444 50 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 50 E C 0.599 177.140 176.600 -0.099 0.000 1.041 50 E CA 0.086 56.336 56.400 -0.250 0.000 0.883 50 E CB 0.606 30.217 29.700 -0.148 0.000 1.024 50 E HN 0.671 nan 8.360 nan 0.000 0.470 51 V N -0.376 119.462 119.914 -0.127 0.000 3.319 51 V HA 0.093 4.213 4.120 -0.000 0.000 0.303 51 V C 0.710 176.852 176.094 0.081 0.000 1.094 51 V CA -1.157 61.081 62.300 -0.103 0.000 1.106 51 V CB 0.569 32.169 31.823 -0.372 0.000 1.099 51 V HN 0.076 nan 8.190 nan 0.000 0.476 52 N N 1.363 120.076 118.700 0.022 0.000 2.036 52 N HA -0.132 4.608 4.740 -0.000 0.000 0.288 52 N C 1.040 176.534 175.510 -0.027 0.000 1.293 52 N CA 0.914 53.964 53.050 0.001 0.000 0.808 52 N CB 0.274 38.733 38.487 -0.047 0.000 1.040 52 N HN 0.825 nan 8.380 nan 0.000 0.489 53 K N 2.614 122.884 120.400 -0.217 0.000 2.160 53 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 53 K C 1.005 177.490 176.600 -0.191 0.000 1.047 53 K CA 1.256 57.305 56.287 -0.397 0.000 0.930 53 K CB 0.135 32.253 32.500 -0.636 0.000 0.720 53 K HN 0.620 nan 8.250 nan 0.000 0.450 54 E N 0.540 120.656 120.200 -0.139 0.000 2.482 54 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 54 E C 0.110 176.666 176.600 -0.074 0.000 1.047 54 E CA 0.274 56.615 56.400 -0.099 0.000 0.869 54 E CB 0.082 29.733 29.700 -0.081 0.000 0.836 54 E HN 0.322 nan 8.360 nan 0.000 0.520 55 L N 2.145 123.329 121.223 -0.064 0.000 2.361 55 L HA 0.105 4.445 4.340 -0.000 0.000 0.278 55 L C -0.032 176.882 176.870 0.074 0.000 1.113 55 L CA -0.463 54.358 54.840 -0.031 0.000 0.849 55 L CB 0.315 42.335 42.059 -0.065 0.000 1.155 55 L HN -0.006 nan 8.230 nan 0.000 0.452 56 L N 6.953 128.220 121.223 0.075 0.000 2.272 56 L HA 0.644 4.984 4.340 -0.000 0.000 0.289 56 L C -0.614 176.382 176.870 0.210 0.000 1.032 56 L CA 0.062 54.928 54.840 0.043 0.000 0.810 56 L CB 0.557 42.624 42.059 0.012 0.000 1.205 56 L HN 0.422 nan 8.230 nan 0.000 0.422 57 F N 1.450 121.405 119.950 0.008 0.000 2.773 57 F HA 0.391 4.918 4.527 -0.000 0.000 0.314 57 F C -0.813 175.011 175.800 0.041 0.000 1.160 57 F CA -1.325 56.702 58.000 0.044 0.000 0.920 57 F CB 0.521 39.586 39.000 0.107 0.000 1.323 57 F HN 0.328 nan 8.300 nan 0.000 0.457 58 D N 1.949 122.460 120.400 0.186 0.000 2.357 58 D HA 0.129 4.769 4.640 -0.000 0.000 0.265 58 D C 1.186 177.497 176.300 0.018 0.000 1.334 58 D CA 0.225 54.256 54.000 0.052 0.000 0.984 58 D CB 0.596 41.458 40.800 0.103 0.000 1.077 58 D HN 0.507 nan 8.370 nan 0.000 0.514 59 R N 2.981 123.315 120.500 -0.277 0.000 2.117 59 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 59 R C 1.805 178.101 176.300 -0.007 0.000 1.143 59 R CA 1.238 57.158 56.100 -0.301 0.000 0.968 59 R CB -0.648 29.436 30.300 -0.360 0.000 0.863 59 R HN 0.503 nan 8.270 nan 0.000 0.444 60 A N 1.477 124.295 122.820 -0.004 0.000 1.978 60 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 60 A C 1.742 179.372 177.584 0.077 0.000 1.170 60 A CA 1.279 53.331 52.037 0.025 0.000 0.636 60 A CB -0.176 18.830 19.000 0.011 0.000 0.810 60 A HN 0.201 nan 8.150 nan 0.000 0.448 61 E N -0.553 119.724 120.200 0.128 0.000 2.482 61 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 61 E C 1.713 178.420 176.600 0.179 0.000 1.047 61 E CA 0.766 57.246 56.400 0.134 0.000 0.869 61 E CB -0.262 29.514 29.700 0.127 0.000 0.836 61 E HN 0.607 nan 8.360 nan 0.000 0.520 62 G N 0.629 109.608 108.800 0.298 0.000 2.986 62 G HA2 0.095 4.055 3.960 -0.000 0.000 0.213 62 G HA3 0.095 4.055 3.960 -0.000 0.000 0.213 62 G C 0.799 175.804 174.900 0.176 0.000 1.156 62 G CA -0.367 44.942 45.100 0.348 0.000 0.763 62 G HN 0.087 nan 8.290 nan 0.000 0.547 63 I N 1.231 121.872 120.570 0.120 0.000 2.533 63 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 63 I C 1.532 177.792 176.117 0.237 0.000 1.109 63 I CA 0.908 62.295 61.300 0.145 0.000 1.412 63 I CB 0.925 38.978 38.000 0.090 0.000 1.396 63 I HN 0.233 nan 8.210 nan 0.000 0.543 64 G N 4.974 114.050 108.800 0.461 0.000 2.153 64 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 64 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 64 G C 0.219 175.194 174.900 0.125 0.000 0.994 64 G CA -0.023 45.179 45.100 0.170 0.000 0.698 64 G HN 0.658 nan 8.290 nan 0.000 0.521 65 R N -1.015 119.614 120.500 0.216 0.000 2.905 65 R HA 0.874 5.214 4.340 -0.000 0.000 0.260 65 R C 0.325 176.725 176.300 0.166 0.000 1.086 65 R CA -0.765 55.406 56.100 0.118 0.000 0.978 65 R CB 1.465 31.799 30.300 0.057 0.000 1.215 65 R HN 0.516 nan 8.270 nan 0.000 0.480 66 R N -0.068 120.458 120.500 0.043 0.000 2.733 66 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 66 R C -1.290 174.963 176.300 -0.077 0.000 1.029 66 R CA -0.998 55.130 56.100 0.047 0.000 0.888 66 R CB 0.640 30.918 30.300 -0.036 0.000 1.251 66 R HN 0.297 nan 8.270 nan 0.000 0.464 67 L N 1.538 122.736 121.223 -0.042 0.000 2.490 67 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 67 L C 0.380 177.187 176.870 -0.106 0.000 1.201 67 L CA -0.114 54.663 54.840 -0.105 0.000 0.869 67 L CB 0.177 42.233 42.059 -0.006 0.000 1.123 67 L HN 0.631 nan 8.230 nan 0.000 0.484 68 N N 5.182 123.816 118.700 -0.111 0.000 3.245 68 N HA 0.272 5.012 4.740 -0.000 0.000 0.296 68 N C -0.827 174.651 175.510 -0.052 0.000 1.254 68 N CA -0.191 52.811 53.050 -0.081 0.000 1.190 68 N CB -0.248 38.193 38.487 -0.077 0.000 1.460 68 N HN 0.460 nan 8.380 nan 0.000 0.538 69 I N -2.759 117.791 120.570 -0.032 0.000 2.934 69 I HA 0.713 4.883 4.170 -0.000 0.000 0.306 69 I C -2.547 173.584 176.117 0.024 0.000 1.110 69 I CA -2.871 58.425 61.300 -0.007 0.000 1.019 69 I CB 1.922 39.921 38.000 -0.001 0.000 1.227 69 I HN -0.094 nan 8.210 nan 0.000 0.434 70 P HA -0.043 nan 4.420 nan 0.000 0.263 70 P C -0.118 177.232 177.300 0.083 0.000 1.175 70 P CA 0.258 63.386 63.100 0.045 0.000 0.761 70 P CB 0.450 32.167 31.700 0.028 0.000 0.794 71 S N 2.899 118.667 115.700 0.112 0.000 2.626 71 S HA 0.238 4.708 4.470 -0.000 0.000 0.303 71 S C 1.521 176.164 174.600 0.072 0.000 1.256 71 S CA 1.046 59.331 58.200 0.142 0.000 1.069 71 S CB -1.236 62.011 63.200 0.078 0.000 0.807 71 S HN 0.913 nan 8.310 nan 0.000 0.500 72 G N 3.075 111.922 108.800 0.079 0.000 2.175 72 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 72 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 72 G C 0.287 175.220 174.900 0.055 0.000 0.982 72 G CA 0.620 45.748 45.100 0.047 0.000 0.641 72 G HN 1.443 nan 8.290 nan 0.000 0.527 73 T N -1.937 112.656 114.554 0.066 0.000 2.884 73 T HA 0.937 5.287 4.350 -0.000 0.000 0.277 73 T C 0.105 174.843 174.700 0.063 0.000 0.976 73 T CA 0.486 62.617 62.100 0.050 0.000 0.956 73 T CB 2.336 71.224 68.868 0.034 0.000 1.113 73 T HN 1.903 nan 8.240 nan 0.000 0.554 74 A N -0.168 122.680 122.820 0.047 0.000 2.587 74 A HA 0.855 5.175 4.320 -0.000 0.000 0.293 74 A C -0.577 177.023 177.584 0.027 0.000 1.087 74 A CA -0.800 51.272 52.037 0.058 0.000 0.692 74 A CB 1.146 20.183 19.000 0.063 0.000 1.291 74 A HN 1.473 nan 8.150 nan 0.000 0.407 75 A N 0.747 123.592 122.820 0.041 0.000 2.305 75 A HA 0.758 5.078 4.320 -0.000 0.000 0.322 75 A C 0.100 177.639 177.584 -0.076 0.000 1.187 75 A CA -0.495 51.510 52.037 -0.053 0.000 0.825 75 A CB 0.553 19.522 19.000 -0.053 0.000 1.164 75 A HN 0.884 nan 8.150 nan 0.000 0.498 76 R N 1.801 122.176 120.500 -0.208 0.000 2.445 76 R HA 0.612 4.952 4.340 -0.000 0.000 0.308 76 R C -1.975 174.137 176.300 -0.313 0.000 0.961 76 R CA -0.391 55.635 56.100 -0.122 0.000 0.862 76 R CB 0.737 31.001 30.300 -0.060 0.000 1.144 76 R HN 0.569 nan 8.270 nan 0.000 0.447 77 F N 3.347 123.313 119.950 0.028 0.000 2.382 77 F HA 0.296 4.823 4.527 -0.000 0.000 0.361 77 F C 0.300 176.113 175.800 0.022 0.000 1.109 77 F CA -0.814 57.203 58.000 0.028 0.000 1.031 77 F CB 1.391 40.412 39.000 0.036 0.000 1.234 77 F HN 0.318 nan 8.300 nan 0.000 0.445 78 E N 3.283 123.567 120.200 0.140 0.000 2.409 78 E HA 0.146 4.496 4.350 -0.000 0.000 0.257 78 E C -2.387 174.281 176.600 0.113 0.000 1.150 78 E CA -1.978 54.482 56.400 0.099 0.000 0.942 78 E CB 0.012 29.746 29.700 0.055 0.000 0.979 78 E HN 0.192 nan 8.360 nan 0.000 0.447 79 P HA -0.010 nan 4.420 nan 0.000 0.260 79 P C 0.645 177.981 177.300 0.060 0.000 1.185 79 P CA 1.179 64.315 63.100 0.060 0.000 0.763 79 P CB 0.117 31.841 31.700 0.039 0.000 0.776 80 G N 1.981 110.818 108.800 0.062 0.000 2.179 80 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 80 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 80 G C 0.162 175.111 174.900 0.081 0.000 0.977 80 G CA -0.048 45.086 45.100 0.057 0.000 0.641 80 G HN 0.614 nan 8.290 nan 0.000 0.533 81 E N 0.763 121.035 120.200 0.119 0.000 2.289 81 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 81 E C -0.062 176.666 176.600 0.214 0.000 1.032 81 E CA -0.393 56.094 56.400 0.145 0.000 0.854 81 E CB 0.423 30.211 29.700 0.146 0.000 1.046 81 E HN 0.415 nan 8.360 nan 0.000 0.409 82 E N 5.740 126.037 120.200 0.163 0.000 2.187 82 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 82 E C -0.811 175.882 176.600 0.155 0.000 0.896 82 E CA -0.631 55.878 56.400 0.181 0.000 0.766 82 E CB 0.928 30.697 29.700 0.115 0.000 1.142 82 E HN 0.579 nan 8.360 nan 0.000 0.408 83 M N 1.244 120.964 119.600 0.199 0.000 2.721 83 M HA 0.513 4.993 4.480 -0.000 0.000 0.271 83 M C -1.374 174.992 176.300 0.109 0.000 1.259 83 M CA -0.947 54.413 55.300 0.100 0.000 0.835 83 M CB 2.006 34.607 32.600 0.001 0.000 1.689 83 M HN 0.238 nan 8.290 nan 0.000 0.470 84 E N 1.327 121.550 120.200 0.039 0.000 2.277 84 E HA 0.608 4.958 4.350 -0.000 0.000 0.274 84 E C -0.791 175.801 176.600 -0.013 0.000 1.022 84 E CA -0.830 55.582 56.400 0.021 0.000 0.853 84 E CB 2.424 32.123 29.700 -0.002 0.000 1.086 84 E HN 0.550 nan 8.360 nan 0.000 0.397 85 V N -0.836 119.053 119.914 -0.041 0.000 3.102 85 V HA 0.527 4.647 4.120 -0.000 0.000 0.312 85 V C -0.641 175.366 176.094 -0.145 0.000 1.135 85 V CA -0.974 61.266 62.300 -0.100 0.000 1.022 85 V CB 1.932 33.687 31.823 -0.113 0.000 1.056 85 V HN 0.726 nan 8.190 nan 0.000 0.436 86 E N 1.690 121.802 120.200 -0.147 0.000 2.158 86 E HA 0.651 5.001 4.350 -0.000 0.000 0.271 86 E C -1.391 175.095 176.600 -0.191 0.000 0.911 86 E CA -0.736 55.579 56.400 -0.142 0.000 0.767 86 E CB 1.685 31.329 29.700 -0.093 0.000 1.120 86 E HN 0.765 nan 8.360 nan 0.000 0.405 87 L N 2.634 123.731 121.223 -0.209 0.000 2.344 87 L HA 0.532 4.872 4.340 -0.000 0.000 0.272 87 L C 0.435 177.229 176.870 -0.127 0.000 1.035 87 L CA -0.710 53.999 54.840 -0.218 0.000 0.807 87 L CB 1.894 43.792 42.059 -0.268 0.000 1.237 87 L HN 0.504 nan 8.230 nan 0.000 0.442 88 T N -0.404 114.085 114.554 -0.107 0.000 2.926 88 T HA 0.325 4.675 4.350 -0.000 0.000 0.289 88 T C -0.657 174.011 174.700 -0.054 0.000 1.054 88 T CA -0.685 61.372 62.100 -0.072 0.000 1.015 88 T CB 1.409 70.235 68.868 -0.070 0.000 1.167 88 T HN 0.460 nan 8.240 nan 0.000 0.526 89 E N 2.037 122.215 120.200 -0.036 0.000 2.354 89 E HA 0.271 4.621 4.350 -0.000 0.000 0.269 89 E C 0.040 176.625 176.600 -0.025 0.000 1.036 89 E CA -0.192 56.196 56.400 -0.019 0.000 0.876 89 E CB 0.771 30.464 29.700 -0.012 0.000 1.009 89 E HN 0.517 nan 8.360 nan 0.000 0.416 90 L N 1.212 122.425 121.223 -0.017 0.000 2.473 90 L HA 0.227 4.567 4.340 -0.000 0.000 0.268 90 L C 1.193 178.054 176.870 -0.015 0.000 1.215 90 L CA 0.178 55.002 54.840 -0.026 0.000 0.823 90 L CB 0.324 42.354 42.059 -0.049 0.000 1.099 90 L HN 0.588 nan 8.230 nan 0.000 0.483 91 G N -0.495 108.303 108.800 -0.002 0.000 3.212 91 G HA2 0.610 4.570 3.960 -0.000 0.000 0.188 91 G HA3 0.610 4.570 3.960 -0.000 0.000 0.188 91 G C 0.165 175.071 174.900 0.010 0.000 1.254 91 G CA -0.152 44.952 45.100 0.006 0.000 0.957 91 G HN 0.977 nan 8.290 nan 0.000 0.596 92 G N 0.239 109.049 108.800 0.017 0.000 2.614 92 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.303 92 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.303 92 G C 0.927 175.837 174.900 0.016 0.000 1.270 92 G CA 0.709 45.821 45.100 0.021 0.000 0.988 92 G HN 0.740 nan 8.290 nan 0.000 0.551 93 N N 1.670 120.384 118.700 0.023 0.000 2.515 93 N HA -0.000 4.740 4.740 -0.000 0.000 0.185 93 N C 1.082 176.594 175.510 0.003 0.000 1.109 93 N CA 0.959 54.023 53.050 0.023 0.000 0.903 93 N CB -0.168 38.349 38.487 0.050 0.000 0.969 93 N HN 0.639 nan 8.380 nan 0.000 0.450 94 R N 0.766 121.257 120.500 -0.016 0.000 3.205 94 R HA -0.174 4.166 4.340 -0.000 0.000 0.249 94 R C -0.973 175.272 176.300 -0.092 0.000 0.937 94 R CA 0.668 56.735 56.100 -0.054 0.000 0.641 94 R CB -1.763 28.513 30.300 -0.040 0.000 1.114 94 R HN 0.423 nan 8.270 nan 0.000 0.451 95 E N -0.370 119.766 120.200 -0.106 0.000 2.293 95 E HA 0.570 4.920 4.350 -0.000 0.000 0.270 95 E C -0.835 175.588 176.600 -0.295 0.000 0.879 95 E CA -1.007 55.269 56.400 -0.207 0.000 0.756 95 E CB 2.833 32.500 29.700 -0.054 0.000 1.208 95 E HN -0.037 nan 8.360 nan 0.000 0.428 96 V N 2.921 122.515 119.914 -0.533 0.000 2.638 96 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 96 V C -1.185 174.526 176.094 -0.639 0.000 1.052 96 V CA -0.776 61.273 62.300 -0.418 0.000 0.885 96 V CB 1.026 32.612 31.823 -0.395 0.000 0.999 96 V HN 0.535 nan 8.190 nan 0.000 0.424 97 F N 1.828 121.771 119.950 -0.012 0.000 2.563 97 F HA 0.861 5.388 4.527 0.000 0.000 0.316 97 F C 0.939 176.748 175.800 0.016 0.000 1.076 97 F CA 0.501 58.504 58.000 0.003 0.000 0.921 97 F CB 2.083 41.083 39.000 0.001 0.000 1.209 97 F HN 0.892 nan 8.300 nan 0.000 0.462 98 G N 2.170 111.081 108.800 0.185 0.000 2.527 98 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.268 98 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.268 98 G C 0.714 175.661 174.900 0.079 0.000 1.175 98 G CA 0.147 45.319 45.100 0.119 0.000 0.962 98 G HN 1.052 nan 8.290 nan 0.000 0.560 99 I N -2.293 118.322 120.570 0.075 0.000 4.897 99 I HA -0.365 3.805 4.170 -0.000 0.000 0.038 99 I C 1.869 178.016 176.117 0.051 0.000 0.635 99 I CA 2.505 63.843 61.300 0.063 0.000 0.266 99 I CB -1.701 36.341 38.000 0.070 0.000 0.351 99 I HN 0.910 nan 8.210 nan 0.000 0.150 100 S N 0.020 115.735 115.700 0.026 0.000 2.539 100 S HA 0.096 4.566 4.470 -0.000 0.000 0.221 100 S C 0.070 174.670 174.600 0.000 0.000 0.987 100 S CA 0.440 58.654 58.200 0.022 0.000 0.929 100 S CB 0.282 63.466 63.200 -0.028 0.000 0.832 100 S HN 0.601 nan 8.310 nan 0.000 0.492 101 D N 0.688 121.092 120.400 0.007 0.000 2.870 101 D HA -0.136 4.504 4.640 -0.000 0.000 0.228 101 D C 0.494 176.774 176.300 -0.034 0.000 1.147 101 D CA 0.410 54.415 54.000 0.008 0.000 0.757 101 D CB -1.478 39.339 40.800 0.029 0.000 1.091 101 D HN 0.384 nan 8.370 nan 0.000 0.429 102 L N -0.920 120.254 121.223 -0.081 0.000 2.416 102 L HA 0.022 4.362 4.340 -0.000 0.000 0.216 102 L C 2.137 178.963 176.870 -0.073 0.000 1.098 102 L CA 0.939 55.705 54.840 -0.123 0.000 0.840 102 L CB 0.125 42.030 42.059 -0.257 0.000 0.981 102 L HN 0.012 nan 8.230 nan 0.000 0.462 103 T N -2.382 112.143 114.554 -0.049 0.000 3.205 103 T HA 0.104 4.454 4.350 -0.000 0.000 0.238 103 T C 0.497 175.113 174.700 -0.140 0.000 0.974 103 T CA -0.293 61.764 62.100 -0.072 0.000 1.246 103 T CB 0.089 68.932 68.868 -0.043 0.000 1.007 103 T HN 0.071 nan 8.240 nan 0.000 0.414 104 N N 2.321 120.900 118.700 -0.200 0.000 2.686 104 N HA -0.121 4.619 4.740 -0.000 0.000 0.261 104 N C 0.198 175.517 175.510 -0.318 0.000 1.001 104 N CA 1.276 54.203 53.050 -0.204 0.000 0.764 104 N CB -1.187 37.332 38.487 0.054 0.000 0.898 104 N HN 0.849 nan 8.380 nan 0.000 0.544 105 G N -1.555 106.779 108.800 -0.777 0.000 2.403 105 G HA2 0.116 4.076 3.960 -0.000 0.000 0.223 105 G HA3 0.116 4.076 3.960 -0.000 0.000 0.223 105 G C -0.889 173.773 174.900 -0.397 0.000 1.287 105 G CA 0.025 44.841 45.100 -0.473 0.000 0.982 105 G HN 0.424 nan 8.290 nan 0.000 0.471 106 S N -0.425 115.173 115.700 -0.170 0.000 2.562 106 S HA 0.310 4.780 4.470 -0.000 0.000 0.281 106 S C 1.837 176.365 174.600 -0.120 0.000 1.333 106 S CA 0.433 58.559 58.200 -0.123 0.000 1.052 106 S CB 1.126 64.294 63.200 -0.052 0.000 0.884 106 S HN 1.891 nan 8.310 nan 0.000 0.506 107 V N 1.463 121.310 119.914 -0.112 0.000 3.510 107 V HA 0.107 4.227 4.120 -0.000 0.000 0.270 107 V C 1.170 177.257 176.094 -0.012 0.000 1.201 107 V CA 1.046 63.311 62.300 -0.058 0.000 1.166 107 V CB -0.663 31.116 31.823 -0.074 0.000 0.825 107 V HN 0.715 nan 8.190 nan 0.000 0.484 108 D N 1.329 121.716 120.400 -0.022 0.000 2.312 108 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 108 D C 0.705 177.001 176.300 -0.006 0.000 0.964 108 D CA 0.723 54.718 54.000 -0.008 0.000 0.877 108 D CB -0.365 40.429 40.800 -0.010 0.000 0.924 108 D HN 0.495 nan 8.370 nan 0.000 0.515 109 N N 1.382 120.075 118.700 -0.013 0.000 3.254 109 N HA 0.034 4.774 4.740 -0.000 0.000 0.308 109 N C 1.042 176.547 175.510 -0.008 0.000 1.281 109 N CA 0.036 53.079 53.050 -0.012 0.000 1.212 109 N CB 0.466 38.941 38.487 -0.020 0.000 1.478 109 N HN 0.232 nan 8.380 nan 0.000 0.548 110 K N 0.647 121.045 120.400 -0.002 0.000 2.063 110 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 110 K C 1.614 178.207 176.600 -0.012 0.000 1.048 110 K CA 1.112 57.398 56.287 -0.002 0.000 0.928 110 K CB 0.195 32.697 32.500 0.004 0.000 0.713 110 K HN 0.351 nan 8.250 nan 0.000 0.442 111 E N 0.798 120.992 120.200 -0.011 0.000 2.077 111 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 111 E C 1.947 178.537 176.600 -0.018 0.000 0.989 111 E CA 0.820 57.212 56.400 -0.013 0.000 0.800 111 E CB 0.035 29.730 29.700 -0.009 0.000 0.746 111 E HN 0.125 nan 8.360 nan 0.000 0.452 112 L N 0.563 121.776 121.223 -0.017 0.000 2.072 112 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 112 L C 1.964 178.815 176.870 -0.031 0.000 1.079 112 L CA 1.413 56.241 54.840 -0.020 0.000 0.752 112 L CB -0.225 41.824 42.059 -0.017 0.000 0.906 112 L HN 0.200 nan 8.230 nan 0.000 0.436 113 I N -0.887 119.662 120.570 -0.036 0.000 2.179 113 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 113 I C 2.320 178.391 176.117 -0.076 0.000 1.088 113 I CA 1.467 62.732 61.300 -0.058 0.000 1.357 113 I CB -0.338 37.636 38.000 -0.042 0.000 1.051 113 I HN 0.251 nan 8.210 nan 0.000 0.409 114 L N -0.036 121.152 121.223 -0.058 0.000 2.093 114 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 114 L C 2.670 179.513 176.870 -0.045 0.000 1.085 114 L CA 1.262 56.066 54.840 -0.059 0.000 0.755 114 L CB -0.640 41.392 42.059 -0.045 0.000 0.904 114 L HN 0.356 nan 8.230 nan 0.000 0.435 115 Q N 0.535 120.315 119.800 -0.033 0.000 2.050 115 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 115 Q C 2.373 178.363 176.000 -0.018 0.000 0.980 115 Q CA 1.704 57.495 55.803 -0.021 0.000 0.840 115 Q CB 0.067 28.796 28.738 -0.016 0.000 0.898 115 Q HN 0.396 nan 8.270 nan 0.000 0.424 116 R N -0.147 120.336 120.500 -0.029 0.000 2.081 116 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 116 R C 2.398 178.690 176.300 -0.012 0.000 1.131 116 R CA 1.178 57.263 56.100 -0.024 0.000 0.960 116 R CB -0.437 29.835 30.300 -0.047 0.000 0.856 116 R HN 0.325 nan 8.270 nan 0.000 0.436 117 A N 1.497 124.279 122.820 -0.062 0.000 1.883 117 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 117 A C 2.075 179.718 177.584 0.098 0.000 1.186 117 A CA 1.607 53.621 52.037 -0.039 0.000 0.624 117 A CB -0.420 18.488 19.000 -0.154 0.000 0.822 117 A HN 0.233 nan 8.150 nan 0.000 0.444 118 K N -0.628 119.786 120.400 0.023 0.000 2.057 118 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 118 K C 2.063 178.679 176.600 0.027 0.000 1.049 118 K CA 1.718 58.015 56.287 0.017 0.000 0.931 118 K CB -0.116 32.379 32.500 -0.008 0.000 0.714 118 K HN 0.410 nan 8.250 nan 0.000 0.440 119 E N 0.911 121.128 120.200 0.028 0.000 2.153 119 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 119 E C 1.556 178.179 176.600 0.038 0.000 0.988 119 E CA 1.182 57.596 56.400 0.024 0.000 0.811 119 E CB -0.074 29.637 29.700 0.020 0.000 0.746 119 E HN 0.364 nan 8.360 nan 0.000 0.466 120 L N -1.076 120.201 121.223 0.090 0.000 2.591 120 L HA 0.260 4.600 4.340 -0.000 0.000 0.228 120 L C 1.225 178.095 176.870 0.000 0.000 1.133 120 L CA 0.328 55.227 54.840 0.099 0.000 0.880 120 L CB -0.039 42.178 42.059 0.263 0.000 1.033 120 L HN 0.417 nan 8.230 nan 0.000 0.450 121 G N -0.865 107.935 108.800 0.000 0.000 2.137 121 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.237 121 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.237 121 G C -0.154 174.630 174.900 -0.195 0.000 1.002 121 G CA -0.487 44.555 45.100 -0.097 0.000 0.702 121 G HN 0.255 nan 8.290 nan 0.000 0.515 122 Y N 1.361 121.604 120.300 -0.095 0.000 2.587 122 Y HA 0.340 4.890 4.550 -0.000 0.000 0.344 122 Y C 1.407 177.204 175.900 -0.172 0.000 1.061 122 Y CA 0.087 58.108 58.100 -0.132 0.000 1.370 122 Y CB 0.573 38.946 38.460 -0.146 0.000 1.163 122 Y HN 0.111 nan 8.280 nan 0.000 0.527 123 K N 1.858 122.194 120.400 -0.106 0.000 2.382 123 K HA 0.308 4.628 4.320 -0.000 0.000 0.275 123 K C 0.889 177.360 176.600 -0.214 0.000 1.009 123 K CA 0.725 56.934 56.287 -0.130 0.000 0.970 123 K CB 0.401 32.833 32.500 -0.112 0.000 0.934 123 K HN 0.999 nan 8.250 nan 0.000 0.479 124 G N 0.833 109.533 108.800 -0.167 0.000 2.131 124 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.201 124 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.201 124 G C -0.188 174.605 174.900 -0.177 0.000 1.000 124 G CA -0.493 44.490 45.100 -0.194 0.000 0.680 124 G HN 0.397 nan 8.290 nan 0.000 0.514 125 V N 2.526 122.364 119.914 -0.127 0.000 2.455 125 V HA 0.564 4.684 4.120 -0.000 0.000 0.273 125 V C 0.850 176.907 176.094 -0.062 0.000 1.045 125 V CA 0.691 62.934 62.300 -0.094 0.000 0.976 125 V CB 0.795 32.577 31.823 -0.069 0.000 0.993 125 V HN 1.211 nan 8.190 nan 0.000 0.475 126 E N 0.000 120.169 120.200 -0.052 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 126 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440