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 1n5b_1_A DATA FIRST_RESID 3 DATA SEQUENCE SFEQAITQLF QQLSLSIPDT IEPVIGVKVG EFACHITEHP VGQILMFTLP DATA SEQUENCE SLDNNNEKET LLSHNIFSQD ILKPILSWDE VGGHPVLWNR QPLNNLDNNS DATA SEQUENCE LYTQLEMLVQ GAERLQTSSL ISPPRSFS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.677 174.600 0.129 0.000 1.055 3 S CA 0.000 58.248 58.200 0.081 0.000 1.107 3 S CB 0.000 63.248 63.200 0.080 0.000 0.593 4 F N 3.885 123.838 119.950 0.005 0.000 2.262 4 F HA 0.326 4.851 4.527 -0.003 0.000 0.292 4 F C 1.978 177.771 175.800 -0.012 0.000 1.081 4 F CA 1.793 59.797 58.000 0.006 0.000 1.355 4 F CB -0.303 38.703 39.000 0.010 0.000 1.069 4 F HN 0.404 nan 8.300 nan 0.000 0.506 5 E N -0.139 119.930 120.200 -0.217 0.000 2.204 5 E HA -0.271 4.075 4.350 -0.007 0.000 0.194 5 E C 2.035 178.489 176.600 -0.244 0.000 0.989 5 E CA 1.195 57.392 56.400 -0.339 0.000 0.824 5 E CB -0.834 28.776 29.700 -0.150 0.000 0.756 5 E HN 0.637 nan 8.360 nan 0.000 0.477 6 Q N 0.597 120.322 119.800 -0.124 0.000 2.297 6 Q HA -0.060 4.276 4.340 -0.007 0.000 0.204 6 Q C 1.980 177.934 176.000 -0.076 0.000 0.962 6 Q CA 1.127 56.885 55.803 -0.075 0.000 0.879 6 Q CB -0.015 28.710 28.738 -0.022 0.000 0.947 6 Q HN 0.409 nan 8.270 nan 0.000 0.462 7 A N 0.433 123.191 122.820 -0.104 0.000 1.903 7 A HA -0.033 4.283 4.320 -0.007 0.000 0.213 7 A C 1.837 179.360 177.584 -0.101 0.000 1.185 7 A CA 0.481 52.483 52.037 -0.058 0.000 0.628 7 A CB -0.209 18.797 19.000 0.011 0.000 0.830 7 A HN 0.391 nan 8.150 nan 0.000 0.446 8 I N 1.490 121.889 120.570 -0.286 0.000 2.454 8 I HA -0.185 3.981 4.170 -0.007 0.000 0.254 8 I C 2.722 178.709 176.117 -0.217 0.000 1.156 8 I CA 2.174 63.294 61.300 -0.301 0.000 1.433 8 I CB -1.622 36.004 38.000 -0.624 0.000 1.082 8 I HN 0.576 nan 8.210 nan 0.000 0.432 9 T N -1.242 113.196 114.554 -0.194 0.000 2.732 9 T HA -0.245 4.101 4.350 -0.007 0.000 0.261 9 T C 1.826 176.538 174.700 0.020 0.000 1.040 9 T CA 1.245 63.282 62.100 -0.105 0.000 1.145 9 T CB -0.594 68.213 68.868 -0.101 0.000 0.866 9 T HN 0.368 nan 8.240 nan 0.000 0.427 10 Q N 0.279 120.089 119.800 0.016 0.000 2.135 10 Q HA -0.107 4.229 4.340 -0.007 0.000 0.204 10 Q C 2.301 178.362 176.000 0.103 0.000 0.981 10 Q CA 1.370 57.203 55.803 0.050 0.000 0.856 10 Q CB -0.317 28.443 28.738 0.037 0.000 0.902 10 Q HN 0.505 nan 8.270 nan 0.000 0.425 11 L N 0.101 121.406 121.223 0.137 0.000 1.961 11 L HA -0.135 4.201 4.340 -0.007 0.000 0.210 11 L C 1.968 178.972 176.870 0.225 0.000 1.072 11 L CA 1.862 56.817 54.840 0.192 0.000 0.749 11 L CB -0.987 41.204 42.059 0.221 0.000 0.889 11 L HN 0.243 nan 8.230 nan 0.000 0.432 12 F N 0.140 120.081 119.950 -0.015 0.000 2.192 12 F HA -0.246 4.276 4.527 -0.008 0.000 0.301 12 F C 2.652 178.451 175.800 -0.002 0.000 1.079 12 F CA 1.626 59.616 58.000 -0.017 0.000 1.303 12 F CB -0.793 38.183 39.000 -0.040 0.000 1.024 12 F HN 0.314 nan 8.300 nan 0.000 0.494 13 Q N -0.556 119.354 119.800 0.183 0.000 2.083 13 Q HA -0.195 4.141 4.340 -0.007 0.000 0.198 13 Q C 2.092 178.136 176.000 0.073 0.000 0.969 13 Q CA 1.419 57.282 55.803 0.100 0.000 0.838 13 Q CB -0.234 28.546 28.738 0.070 0.000 0.900 13 Q HN 0.480 nan 8.270 nan 0.000 0.436 14 Q N -0.212 119.641 119.800 0.088 0.000 2.369 14 Q HA -0.024 4.311 4.340 -0.007 0.000 0.206 14 Q C 1.256 177.317 176.000 0.102 0.000 0.963 14 Q CA 0.627 56.483 55.803 0.088 0.000 0.894 14 Q CB 0.299 29.114 28.738 0.127 0.000 0.965 14 Q HN 0.353 nan 8.270 nan 0.000 0.475 15 L N -0.705 120.554 121.223 0.061 0.000 2.693 15 L HA 0.188 4.524 4.340 -0.007 0.000 0.235 15 L C 0.078 176.927 176.870 -0.035 0.000 1.127 15 L CA -0.292 54.544 54.840 -0.007 0.000 0.914 15 L CB 0.414 42.397 42.059 -0.126 0.000 1.193 15 L HN -0.061 nan 8.230 nan 0.000 0.502 16 S N 1.300 117.002 115.700 0.003 0.000 3.628 16 S HA -0.143 4.323 4.470 -0.007 0.000 0.373 16 S C -0.032 174.561 174.600 -0.012 0.000 0.968 16 S CA 0.493 58.696 58.200 0.005 0.000 1.215 16 S CB -1.623 61.577 63.200 0.000 0.000 0.912 16 S HN 0.281 nan 8.310 nan 0.000 0.495 17 L N 0.493 121.715 121.223 -0.000 0.000 2.322 17 L HA 0.604 4.940 4.340 -0.007 0.000 0.269 17 L C 0.727 177.695 176.870 0.163 0.000 1.012 17 L CA -0.652 54.191 54.840 0.004 0.000 0.815 17 L CB 1.734 43.634 42.059 -0.266 0.000 1.295 17 L HN 0.278 nan 8.230 nan 0.000 0.438 18 S N 2.010 117.797 115.700 0.145 0.000 2.465 18 S HA 0.337 4.802 4.470 -0.007 0.000 0.280 18 S C -0.080 174.629 174.600 0.182 0.000 1.232 18 S CA -0.578 57.700 58.200 0.130 0.000 1.066 18 S CB -0.261 62.983 63.200 0.074 0.000 0.929 18 S HN 0.331 nan 8.310 nan 0.000 0.494 19 I N 7.638 128.263 120.570 0.090 0.000 2.505 19 I HA 0.149 4.315 4.170 -0.007 0.000 0.287 19 I C -1.443 174.637 176.117 -0.061 0.000 1.104 19 I CA -1.661 59.614 61.300 -0.041 0.000 1.387 19 I CB 0.141 38.096 38.000 -0.076 0.000 1.404 19 I HN 0.519 nan 8.210 nan 0.000 0.528 20 P HA -0.091 nan 4.420 nan 0.000 0.273 20 P C 0.257 177.517 177.300 -0.067 0.000 1.248 20 P CA 0.021 63.079 63.100 -0.070 0.000 0.817 20 P CB 0.580 32.221 31.700 -0.098 0.000 0.995 21 D N -1.855 118.518 120.400 -0.045 0.000 2.389 21 D HA -0.026 4.610 4.640 -0.007 0.000 0.206 21 D C 1.106 177.384 176.300 -0.037 0.000 1.055 21 D CA 1.011 54.989 54.000 -0.037 0.000 0.856 21 D CB 0.198 40.985 40.800 -0.022 0.000 0.957 21 D HN 0.455 nan 8.370 nan 0.000 0.509 22 T N -2.727 111.803 114.554 -0.040 0.000 2.966 22 T HA 0.240 4.586 4.350 -0.007 0.000 0.254 22 T C 1.006 175.684 174.700 -0.037 0.000 0.961 22 T CA -0.178 61.904 62.100 -0.030 0.000 0.915 22 T CB 0.196 69.055 68.868 -0.015 0.000 1.186 22 T HN 0.089 nan 8.240 nan 0.000 0.505 23 I N 2.512 123.043 120.570 -0.064 0.000 7.772 23 I HA -0.186 3.980 4.170 -0.007 0.000 0.126 23 I C 0.249 176.364 176.117 -0.004 0.000 1.801 23 I CA 0.208 61.460 61.300 -0.080 0.000 2.133 23 I CB -0.797 37.130 38.000 -0.122 0.000 3.629 23 I HN 0.592 nan 8.210 nan 0.000 0.198 24 E N 7.634 127.840 120.200 0.009 0.000 2.418 24 E HA 0.017 4.363 4.350 -0.007 0.000 0.261 24 E C -1.390 175.271 176.600 0.103 0.000 1.070 24 E CA -1.095 55.331 56.400 0.044 0.000 0.931 24 E CB 0.829 30.549 29.700 0.033 0.000 0.954 24 E HN 0.223 nan 8.360 nan 0.000 0.439 25 P HA -0.117 nan 4.420 nan 0.000 0.218 25 P C -0.671 176.709 177.300 0.133 0.000 1.146 25 P CA 0.900 64.065 63.100 0.108 0.000 0.813 25 P CB 0.244 31.969 31.700 0.040 0.000 0.778 26 V N 0.859 120.846 119.914 0.121 0.000 2.376 26 V HA 0.210 4.326 4.120 -0.007 0.000 0.287 26 V C 0.007 176.158 176.094 0.095 0.000 1.015 26 V CA -0.823 61.555 62.300 0.130 0.000 0.834 26 V CB 1.748 33.650 31.823 0.131 0.000 1.001 26 V HN -0.135 nan 8.190 nan 0.000 0.428 27 I N 3.554 124.191 120.570 0.112 0.000 2.499 27 I HA 0.616 4.782 4.170 -0.007 0.000 0.296 27 I C 0.871 176.970 176.117 -0.030 0.000 0.992 27 I CA 0.031 61.364 61.300 0.055 0.000 1.297 27 I CB 1.685 39.727 38.000 0.071 0.000 1.410 27 I HN 0.687 nan 8.210 nan 0.000 0.507 28 G N 4.375 113.148 108.800 -0.045 0.000 2.470 28 G HA2 0.610 4.566 3.960 -0.007 0.000 0.320 28 G HA3 0.610 4.566 3.960 -0.007 0.000 0.320 28 G C -1.354 173.502 174.900 -0.074 0.000 1.245 28 G CA -0.299 44.688 45.100 -0.189 0.000 0.935 28 G HN 0.340 nan 8.290 nan 0.000 0.476 29 V N 1.891 121.723 119.914 -0.136 0.000 2.623 29 V HA 0.482 4.598 4.120 -0.007 0.000 0.304 29 V C -0.327 175.688 176.094 -0.130 0.000 1.054 29 V CA -0.976 61.222 62.300 -0.169 0.000 0.882 29 V CB 2.048 33.739 31.823 -0.220 0.000 1.002 29 V HN 0.773 nan 8.190 nan 0.000 0.424 30 K N 3.569 123.898 120.400 -0.119 0.000 2.307 30 K HA 0.767 5.083 4.320 -0.007 0.000 0.263 30 K C -1.506 175.059 176.600 -0.058 0.000 0.973 30 K CA -0.434 55.814 56.287 -0.065 0.000 0.846 30 K CB 1.859 34.323 32.500 -0.060 0.000 1.100 30 K HN 0.486 nan 8.250 nan 0.000 0.438 31 V N 4.526 124.435 119.914 -0.008 0.000 2.448 31 V HA 0.447 4.563 4.120 -0.007 0.000 0.295 31 V C 0.874 176.991 176.094 0.039 0.000 1.025 31 V CA 0.256 62.557 62.300 0.002 0.000 0.859 31 V CB 0.719 32.546 31.823 0.006 0.000 0.988 31 V HN 1.165 nan 8.190 nan 0.000 0.431 32 G N 5.073 113.869 108.800 -0.007 0.000 2.634 32 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.309 32 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.309 32 G C 0.480 175.313 174.900 -0.113 0.000 1.265 32 G CA 0.565 45.641 45.100 -0.040 0.000 0.998 32 G HN 0.675 nan 8.290 nan 0.000 0.551 33 E N 0.523 120.563 120.200 -0.267 0.000 2.465 33 E HA 0.249 4.595 4.350 -0.007 0.000 0.191 33 E C 0.212 176.523 176.600 -0.481 0.000 1.053 33 E CA 0.203 56.369 56.400 -0.391 0.000 0.869 33 E CB 0.069 29.474 29.700 -0.491 0.000 0.977 33 E HN 0.357 nan 8.360 nan 0.000 0.483 34 F N 1.088 121.023 119.950 -0.024 0.000 2.388 34 F HA 0.448 4.971 4.527 -0.007 0.000 0.358 34 F C 0.558 176.349 175.800 -0.015 0.000 1.122 34 F CA -1.105 56.888 58.000 -0.013 0.000 1.056 34 F CB 1.300 40.293 39.000 -0.012 0.000 1.155 34 F HN -0.200 nan 8.300 nan 0.000 0.461 35 A N 3.618 126.547 122.820 0.182 0.000 2.310 35 A HA 0.494 4.810 4.320 -0.007 0.000 0.300 35 A C -0.662 177.024 177.584 0.170 0.000 1.269 35 A CA -0.425 51.681 52.037 0.115 0.000 0.909 35 A CB -0.336 18.738 19.000 0.124 0.000 1.144 35 A HN 0.867 nan 8.150 nan 0.000 0.540 36 C N 3.106 122.440 119.300 0.057 0.000 2.295 36 C HA 0.574 5.030 4.460 -0.007 0.000 0.331 36 C C 0.031 174.961 174.990 -0.100 0.000 1.280 36 C CA -0.493 58.545 59.018 0.033 0.000 1.746 36 C CB -0.548 27.183 27.740 -0.015 0.000 2.328 36 C HN 0.887 nan 8.230 nan 0.000 0.521 37 H N 2.149 120.963 119.070 -0.426 0.000 2.467 37 H HA 0.664 5.219 4.556 -0.002 0.000 0.326 37 H C -0.148 174.888 175.328 -0.487 0.000 1.094 37 H CA -0.327 55.383 56.048 -0.562 0.000 1.253 37 H CB 0.606 29.746 29.762 -1.038 0.000 1.439 37 H HN 0.516 nan 8.280 nan 0.000 0.479 38 I N 1.866 122.381 120.570 -0.090 0.000 2.509 38 I HA 0.481 4.647 4.170 -0.007 0.000 0.293 38 I C 0.022 176.250 176.117 0.185 0.000 1.020 38 I CA -0.460 60.885 61.300 0.075 0.000 1.088 38 I CB 2.205 40.299 38.000 0.156 0.000 1.267 38 I HN 0.515 nan 8.210 nan 0.000 0.430 39 T N 3.588 118.260 114.554 0.197 0.000 2.830 39 T HA 0.154 4.500 4.350 -0.007 0.000 0.322 39 T C -1.633 172.991 174.700 -0.128 0.000 1.501 39 T CA -0.618 61.515 62.100 0.056 0.000 1.036 39 T CB 1.828 70.743 68.868 0.078 0.000 1.379 39 T HN 0.690 nan 8.240 nan 0.000 0.493 40 E N 2.147 122.032 120.200 -0.525 0.000 2.044 40 E HA 0.369 4.715 4.350 -0.007 0.000 0.282 40 E C -1.358 175.184 176.600 -0.096 0.000 1.031 40 E CA -0.299 55.854 56.400 -0.411 0.000 0.824 40 E CB 0.182 29.456 29.700 -0.711 0.000 1.076 40 E HN 0.584 nan 8.360 nan 0.000 0.395 41 H N 5.273 124.270 119.070 -0.121 0.000 3.179 41 H HA 0.291 4.837 4.556 -0.016 0.000 0.331 41 H C -2.691 172.594 175.328 -0.071 0.000 1.013 41 H CA -1.491 54.501 56.048 -0.093 0.000 1.430 41 H CB 1.291 31.004 29.762 -0.083 0.000 1.895 41 H HN 0.356 nan 8.280 nan 0.000 0.468 42 P HA 0.069 nan 4.420 nan 0.000 0.297 42 P C -0.099 177.123 177.300 -0.130 0.000 1.303 42 P CA -0.600 62.293 63.100 -0.345 0.000 0.753 42 P CB 1.073 32.586 31.700 -0.312 0.000 1.281 43 V N -0.208 119.653 119.914 -0.087 0.000 2.720 43 V HA 0.225 4.341 4.120 -0.007 0.000 0.307 43 V C 1.539 177.604 176.094 -0.049 0.000 1.071 43 V CA 2.064 64.327 62.300 -0.062 0.000 1.199 43 V CB -0.657 31.141 31.823 -0.041 0.000 0.900 43 V HN 1.050 nan 8.190 nan 0.000 0.494 44 G N 4.176 112.956 108.800 -0.033 0.000 2.205 44 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.261 44 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.261 44 G C 0.101 175.006 174.900 0.008 0.000 0.980 44 G CA 0.393 45.491 45.100 -0.004 0.000 0.632 44 G HN 0.861 nan 8.290 nan 0.000 0.533 45 Q N 0.084 119.878 119.800 -0.010 0.000 2.333 45 Q HA 0.575 4.911 4.340 -0.007 0.000 0.267 45 Q C -0.320 175.703 176.000 0.038 0.000 1.012 45 Q CA -0.745 55.070 55.803 0.020 0.000 0.824 45 Q CB 1.992 30.730 28.738 -0.001 0.000 1.290 45 Q HN 0.255 nan 8.270 nan 0.000 0.449 46 I N 3.724 124.351 120.570 0.096 0.000 2.291 46 I HA 0.203 4.369 4.170 -0.007 0.000 0.290 46 I C -0.048 176.172 176.117 0.172 0.000 1.050 46 I CA -0.690 60.696 61.300 0.143 0.000 1.245 46 I CB 0.430 38.547 38.000 0.195 0.000 1.405 46 I HN 0.436 nan 8.210 nan 0.000 0.478 47 L N 8.310 129.643 121.223 0.185 0.000 2.289 47 L HA 0.578 4.913 4.340 -0.007 0.000 0.285 47 L C -0.577 176.459 176.870 0.277 0.000 1.049 47 L CA 0.062 55.058 54.840 0.259 0.000 0.804 47 L CB 1.147 43.362 42.059 0.261 0.000 1.195 47 L HN 0.495 nan 8.230 nan 0.000 0.428 48 M N 6.172 125.957 119.600 0.307 0.000 2.326 48 M HA 0.555 5.031 4.480 -0.007 0.000 0.306 48 M C -1.402 175.101 176.300 0.338 0.000 1.054 48 M CA -0.487 54.933 55.300 0.200 0.000 0.922 48 M CB 1.853 34.532 32.600 0.131 0.000 1.632 48 M HN 0.623 nan 8.290 nan 0.000 0.436 49 F N -0.500 119.561 119.950 0.184 0.000 2.662 49 F HA 0.931 5.468 4.527 0.016 0.000 0.312 49 F C -0.961 174.919 175.800 0.134 0.000 1.113 49 F CA -0.809 57.294 58.000 0.172 0.000 0.951 49 F CB 1.794 40.888 39.000 0.157 0.000 1.344 49 F HN 0.459 nan 8.300 nan 0.000 0.462 50 T N 1.599 116.350 114.554 0.328 0.000 2.868 50 T HA 0.601 4.947 4.350 -0.007 0.000 0.306 50 T C -2.075 172.761 174.700 0.227 0.000 1.224 50 T CA -0.704 61.525 62.100 0.215 0.000 1.012 50 T CB 1.358 70.293 68.868 0.112 0.000 1.221 50 T HN 0.659 nan 8.240 nan 0.000 0.499 51 L N 5.462 126.801 121.223 0.193 0.000 2.287 51 L HA 0.459 4.795 4.340 -0.007 0.000 0.280 51 L C -1.855 175.115 176.870 0.167 0.000 1.055 51 L CA -2.172 52.767 54.840 0.164 0.000 0.863 51 L CB 0.072 42.190 42.059 0.098 0.000 1.245 51 L HN 0.528 nan 8.230 nan 0.000 0.432 52 P HA 0.236 nan 4.420 nan 0.000 0.276 52 P C -0.420 176.976 177.300 0.161 0.000 1.244 52 P CA -0.376 62.827 63.100 0.171 0.000 0.801 52 P CB 1.235 32.962 31.700 0.045 0.000 1.006 53 S N 1.394 117.208 115.700 0.191 0.000 2.438 53 S HA 0.511 4.977 4.470 -0.007 0.000 0.293 53 S C 0.319 174.994 174.600 0.125 0.000 1.141 53 S CA -0.732 57.550 58.200 0.137 0.000 1.080 53 S CB 0.211 63.478 63.200 0.111 0.000 0.978 53 S HN 0.308 nan 8.310 nan 0.000 0.479 54 L N 2.062 123.361 121.223 0.127 0.000 2.693 54 L HA 0.727 5.063 4.340 -0.007 0.000 0.253 54 L C -0.670 176.262 176.870 0.103 0.000 1.155 54 L CA -1.150 53.761 54.840 0.118 0.000 1.026 54 L CB 0.811 42.961 42.059 0.151 0.000 1.817 54 L HN 0.592 nan 8.230 nan 0.000 0.556 55 D N -2.036 118.420 120.400 0.093 0.000 2.837 55 D HA 0.183 4.819 4.640 -0.007 0.000 0.220 55 D C -0.336 176.001 176.300 0.063 0.000 1.236 55 D CA -0.568 53.476 54.000 0.073 0.000 0.838 55 D CB 1.256 42.092 40.800 0.061 0.000 1.647 55 D HN 0.351 nan 8.370 nan 0.000 0.486 56 N N 0.558 119.287 118.700 0.049 0.000 2.519 56 N HA -0.167 4.569 4.740 -0.007 0.000 0.186 56 N C 1.213 176.739 175.510 0.027 0.000 1.062 56 N CA 0.190 53.259 53.050 0.031 0.000 0.910 56 N CB 0.036 38.536 38.487 0.022 0.000 0.958 56 N HN 0.291 nan 8.380 nan 0.000 0.445 57 N N 1.538 120.258 118.700 0.034 0.000 2.007 57 N HA -0.115 4.621 4.740 -0.007 0.000 0.197 57 N C -0.103 175.425 175.510 0.030 0.000 1.050 57 N CA 1.003 54.071 53.050 0.030 0.000 0.856 57 N CB -0.095 38.413 38.487 0.035 0.000 1.050 57 N HN 0.107 nan 8.380 nan 0.000 0.423 58 N N 1.823 120.548 118.700 0.043 0.000 2.412 58 N HA -0.051 4.685 4.740 -0.007 0.000 0.258 58 N C -0.288 175.239 175.510 0.029 0.000 1.236 58 N CA 0.445 53.522 53.050 0.046 0.000 0.882 58 N CB 0.408 38.944 38.487 0.081 0.000 1.066 58 N HN 0.368 nan 8.380 nan 0.000 0.465 59 E N 1.538 121.746 120.200 0.014 0.000 2.342 59 E HA 0.021 4.367 4.350 -0.007 0.000 0.257 59 E C 1.228 177.827 176.600 -0.001 0.000 1.150 59 E CA -0.341 56.059 56.400 -0.000 0.000 0.926 59 E CB 0.819 30.513 29.700 -0.010 0.000 1.074 59 E HN 0.514 nan 8.360 nan 0.000 0.449 60 K N 0.478 120.871 120.400 -0.012 0.000 2.103 60 K HA -0.199 4.117 4.320 -0.007 0.000 0.207 60 K C 1.169 177.759 176.600 -0.016 0.000 1.048 60 K CA 1.649 57.928 56.287 -0.013 0.000 0.930 60 K CB -0.043 32.443 32.500 -0.023 0.000 0.716 60 K HN 0.167 nan 8.250 nan 0.000 0.444 61 E N 0.850 121.034 120.200 -0.028 0.000 2.150 61 E HA -0.074 4.272 4.350 -0.007 0.000 0.193 61 E C 1.982 178.541 176.600 -0.069 0.000 0.985 61 E CA 1.748 58.122 56.400 -0.044 0.000 0.814 61 E CB -0.343 29.330 29.700 -0.045 0.000 0.752 61 E HN 0.381 nan 8.360 nan 0.000 0.466 62 T N 0.988 115.505 114.554 -0.063 0.000 2.737 62 T HA -0.060 4.286 4.350 -0.007 0.000 0.265 62 T C 1.866 176.494 174.700 -0.120 0.000 1.038 62 T CA 0.839 62.874 62.100 -0.109 0.000 1.144 62 T CB -0.247 68.593 68.868 -0.048 0.000 0.866 62 T HN 0.061 nan 8.240 nan 0.000 0.434 63 L N 0.464 121.703 121.223 0.026 0.000 2.046 63 L HA -0.017 4.319 4.340 -0.007 0.000 0.208 63 L C 2.460 179.390 176.870 0.101 0.000 1.077 63 L CA 1.147 56.082 54.840 0.157 0.000 0.747 63 L CB -0.612 41.519 42.059 0.119 0.000 0.896 63 L HN 0.249 nan 8.230 nan 0.000 0.432 64 L N -1.201 120.031 121.223 0.015 0.000 2.217 64 L HA -0.111 4.225 4.340 -0.007 0.000 0.211 64 L C 2.585 179.424 176.870 -0.052 0.000 1.107 64 L CA 0.534 55.373 54.840 -0.003 0.000 0.783 64 L CB -0.368 41.683 42.059 -0.014 0.000 0.919 64 L HN 0.159 nan 8.230 nan 0.000 0.442 65 S N -1.398 114.226 115.700 -0.127 0.000 2.442 65 S HA -0.136 4.329 4.470 -0.007 0.000 0.236 65 S C 1.755 176.237 174.600 -0.197 0.000 1.007 65 S CA 0.647 58.734 58.200 -0.188 0.000 0.965 65 S CB -0.345 62.711 63.200 -0.240 0.000 0.773 65 S HN 0.457 nan 8.310 nan 0.000 0.504 66 H N 1.288 120.323 119.070 -0.059 0.000 2.521 66 H HA 0.107 4.658 4.556 -0.008 0.000 0.286 66 H C 1.215 176.492 175.328 -0.086 0.000 1.034 66 H CA 0.754 56.763 56.048 -0.065 0.000 1.278 66 H CB -0.258 29.473 29.762 -0.051 0.000 1.386 66 H HN 0.525 nan 8.280 nan 0.000 0.567 67 N N 0.249 118.957 118.700 0.013 0.000 2.280 67 N HA 0.033 4.769 4.740 -0.007 0.000 0.192 67 N C 0.310 175.776 175.510 -0.074 0.000 1.109 67 N CA -0.344 52.684 53.050 -0.036 0.000 0.855 67 N CB 0.596 39.070 38.487 -0.022 0.000 0.974 67 N HN 0.045 nan 8.380 nan 0.000 0.482 68 I N 2.041 122.530 120.570 -0.135 0.000 2.813 68 I HA -0.031 4.135 4.170 -0.007 0.000 0.287 68 I C 0.073 176.056 176.117 -0.223 0.000 1.196 68 I CA -0.684 60.446 61.300 -0.284 0.000 1.421 68 I CB 0.079 37.850 38.000 -0.381 0.000 1.365 68 I HN -0.017 nan 8.210 nan 0.000 0.591 69 F N 5.449 125.385 119.950 -0.024 0.000 2.490 69 F HA 0.616 5.137 4.527 -0.009 0.000 0.336 69 F C 0.515 176.303 175.800 -0.020 0.000 1.178 69 F CA -0.162 57.824 58.000 -0.024 0.000 1.301 69 F CB -0.305 38.685 39.000 -0.016 0.000 1.175 69 F HN 0.570 nan 8.300 nan 0.000 0.593 70 S N 0.431 116.297 115.700 0.277 0.000 2.790 70 S HA 0.305 4.771 4.470 -0.007 0.000 0.292 70 S C 0.065 174.747 174.600 0.137 0.000 1.197 70 S CA -0.824 57.483 58.200 0.179 0.000 0.851 70 S CB 1.303 64.542 63.200 0.065 0.000 1.217 70 S HN 0.721 nan 8.310 nan 0.000 0.526 71 Q N 0.129 119.981 119.800 0.087 0.000 2.369 71 Q HA 0.072 4.408 4.340 -0.007 0.000 0.206 71 Q C -0.460 175.565 176.000 0.041 0.000 0.963 71 Q CA 0.970 56.807 55.803 0.056 0.000 0.894 71 Q CB -0.135 28.628 28.738 0.042 0.000 0.965 71 Q HN 0.595 nan 8.270 nan 0.000 0.475 72 D N 0.561 120.985 120.400 0.040 0.000 2.347 72 D HA 0.064 4.700 4.640 -0.007 0.000 0.235 72 D C 0.528 176.844 176.300 0.026 0.000 1.149 72 D CA -0.457 53.560 54.000 0.028 0.000 0.850 72 D CB 1.105 41.917 40.800 0.021 0.000 1.061 72 D HN 0.077 nan 8.370 nan 0.000 0.487 73 I N 1.700 122.285 120.570 0.025 0.000 3.444 73 I HA 0.054 4.220 4.170 -0.007 0.000 0.287 73 I C 1.086 177.211 176.117 0.012 0.000 1.302 73 I CA 0.716 62.029 61.300 0.022 0.000 1.368 73 I CB -0.194 37.823 38.000 0.029 0.000 1.048 73 I HN 0.334 nan 8.210 nan 0.000 0.487 74 L N 0.517 121.747 121.223 0.011 0.000 2.607 74 L HA 0.241 4.577 4.340 -0.007 0.000 0.228 74 L C 1.097 177.950 176.870 -0.028 0.000 1.123 74 L CA -0.166 54.677 54.840 0.005 0.000 0.890 74 L CB -0.253 41.820 42.059 0.023 0.000 1.103 74 L HN 0.165 nan 8.230 nan 0.000 0.468 75 K N 3.497 123.876 120.400 -0.036 0.000 2.419 75 K HA 0.077 4.393 4.320 -0.007 0.000 0.282 75 K C -2.044 174.483 176.600 -0.122 0.000 1.056 75 K CA -1.376 54.876 56.287 -0.058 0.000 1.035 75 K CB 0.588 33.065 32.500 -0.038 0.000 0.921 75 K HN -0.111 nan 8.250 nan 0.000 0.472 76 P HA 0.011 nan 4.420 nan 0.000 0.270 76 P C -0.486 176.626 177.300 -0.313 0.000 1.223 76 P CA -0.151 62.812 63.100 -0.228 0.000 0.785 76 P CB 0.599 32.205 31.700 -0.158 0.000 0.923 77 I N 2.236 122.467 120.570 -0.565 0.000 2.377 77 I HA 0.233 4.399 4.170 -0.007 0.000 0.293 77 I C 0.474 176.378 176.117 -0.355 0.000 0.987 77 I CA -1.099 59.861 61.300 -0.568 0.000 1.185 77 I CB 0.892 38.253 38.000 -1.065 0.000 1.341 77 I HN 0.266 nan 8.210 nan 0.000 0.455 78 L N 7.321 128.465 121.223 -0.131 0.000 2.292 78 L HA 0.574 4.910 4.340 -0.007 0.000 0.284 78 L C 0.288 177.212 176.870 0.092 0.000 1.065 78 L CA 0.624 55.461 54.840 -0.006 0.000 0.806 78 L CB 0.973 43.045 42.059 0.021 0.000 1.175 78 L HN 0.849 nan 8.230 nan 0.000 0.431 79 S N 4.109 119.911 115.700 0.170 0.000 2.776 79 S HA 0.587 5.053 4.470 -0.007 0.000 0.292 79 S C -1.528 173.214 174.600 0.237 0.000 1.187 79 S CA -0.873 57.465 58.200 0.229 0.000 0.834 79 S CB 1.107 64.500 63.200 0.321 0.000 1.199 79 S HN 0.789 nan 8.310 nan 0.000 0.514 80 W N 1.730 123.037 121.300 0.011 0.000 2.739 80 W HA 0.456 5.090 4.660 -0.043 0.000 0.331 80 W C -1.914 174.534 176.519 -0.118 0.000 1.049 80 W CA -0.324 56.989 57.345 -0.052 0.000 1.234 80 W CB 2.014 31.456 29.460 -0.031 0.000 1.404 80 W HN 0.920 nan 8.180 nan 0.000 0.477 81 D N 3.446 123.448 120.400 -0.663 0.000 2.443 81 D HA 0.050 4.686 4.640 -0.007 0.000 0.221 81 D C 1.166 177.229 176.300 -0.394 0.000 1.097 81 D CA -0.012 53.679 54.000 -0.516 0.000 0.865 81 D CB 0.886 41.228 40.800 -0.764 0.000 1.034 81 D HN 0.557 nan 8.370 nan 0.000 0.511 82 E N 2.057 122.249 120.200 -0.013 0.000 2.338 82 E HA -0.108 4.238 4.350 -0.007 0.000 0.197 82 E C 1.082 177.697 176.600 0.025 0.000 1.007 82 E CA 0.392 56.872 56.400 0.132 0.000 0.849 82 E CB 0.113 29.910 29.700 0.161 0.000 0.774 82 E HN 0.287 nan 8.360 nan 0.000 0.506 83 V N 1.387 121.266 119.914 -0.059 0.000 2.283 83 V HA -0.109 4.007 4.120 -0.007 0.000 0.243 83 V C 2.387 178.464 176.094 -0.028 0.000 1.039 83 V CA 2.054 64.328 62.300 -0.044 0.000 1.016 83 V CB -0.535 31.245 31.823 -0.073 0.000 0.650 83 V HN 0.565 nan 8.190 nan 0.000 0.449 84 G N -1.359 107.398 108.800 -0.072 0.000 2.683 84 G HA2 0.320 4.276 3.960 -0.007 0.000 0.213 84 G HA3 0.320 4.276 3.960 -0.007 0.000 0.213 84 G C 1.159 176.129 174.900 0.115 0.000 1.142 84 G CA 0.653 45.795 45.100 0.071 0.000 0.793 84 G HN 1.064 nan 8.290 nan 0.000 0.534 85 G N 0.873 109.626 108.800 -0.077 0.000 2.225 85 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.264 85 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.264 85 G C 0.050 174.806 174.900 -0.240 0.000 1.060 85 G CA 0.417 45.533 45.100 0.027 0.000 0.833 85 G HN 1.255 nan 8.290 nan 0.000 0.498 86 H N -2.503 115.988 119.070 -0.966 0.000 3.008 86 H HA 0.713 5.273 4.556 0.008 0.000 0.354 86 H C -3.266 171.189 175.328 -1.455 0.000 1.252 86 H CA -1.873 53.478 56.048 -1.162 0.000 1.117 86 H CB 1.207 30.683 29.762 -0.476 0.000 1.857 86 H HN 0.142 nan 8.280 nan 0.000 0.547 87 P HA 0.243 nan 4.420 nan 0.000 0.277 87 P C -0.534 176.669 177.300 -0.161 0.000 1.240 87 P CA -0.500 62.383 63.100 -0.361 0.000 0.798 87 P CB 1.808 33.538 31.700 0.050 0.000 0.979 88 V N 3.005 122.881 119.914 -0.063 0.000 2.623 88 V HA 0.278 4.394 4.120 -0.007 0.000 0.304 88 V C -0.220 175.982 176.094 0.180 0.000 1.054 88 V CA -0.702 61.629 62.300 0.051 0.000 0.882 88 V CB 1.860 33.642 31.823 -0.068 0.000 1.002 88 V HN 0.404 nan 8.190 nan 0.000 0.424 89 L N 6.806 128.141 121.223 0.187 0.000 2.296 89 L HA 0.840 5.176 4.340 -0.007 0.000 0.286 89 L C -0.927 176.102 176.870 0.264 0.000 1.023 89 L CA 0.032 54.945 54.840 0.121 0.000 0.812 89 L CB 1.196 43.255 42.059 -0.001 0.000 1.223 89 L HN 0.809 nan 8.230 nan 0.000 0.421 90 W N 4.201 125.539 121.300 0.062 0.000 3.167 90 W HA 0.573 5.236 4.660 0.004 0.000 0.324 90 W C -1.704 174.861 176.519 0.075 0.000 1.230 90 W CA -0.903 56.507 57.345 0.110 0.000 1.184 90 W CB 1.123 30.663 29.460 0.134 0.000 1.414 90 W HN 0.674 nan 8.180 nan 0.000 0.551 91 N N 1.447 120.320 118.700 0.288 0.000 2.571 91 N HA 0.764 5.500 4.740 -0.007 0.000 0.273 91 N C -1.616 174.109 175.510 0.357 0.000 1.340 91 N CA -0.967 52.166 53.050 0.137 0.000 0.789 91 N CB 2.625 41.130 38.487 0.029 0.000 1.514 91 N HN 0.662 nan 8.380 nan 0.000 0.499 92 R N -0.685 119.978 120.500 0.271 0.000 2.629 92 R HA 0.375 4.710 4.340 -0.007 0.000 0.266 92 R C -1.904 174.498 176.300 0.171 0.000 1.051 92 R CA -0.471 55.794 56.100 0.275 0.000 0.895 92 R CB 1.616 32.154 30.300 0.397 0.000 1.246 92 R HN 0.935 nan 8.270 nan 0.000 0.459 93 Q N 2.240 122.124 119.800 0.139 0.000 2.435 93 Q HA 0.537 4.873 4.340 -0.007 0.000 0.282 93 Q C -2.899 173.155 176.000 0.089 0.000 1.020 93 Q CA -2.287 53.577 55.803 0.102 0.000 0.820 93 Q CB 2.904 31.696 28.738 0.090 0.000 1.436 93 Q HN 0.282 nan 8.270 nan 0.000 0.395 94 P HA -0.053 nan 4.420 nan 0.000 0.263 94 P C 0.040 177.380 177.300 0.067 0.000 1.195 94 P CA -0.117 63.018 63.100 0.058 0.000 0.762 94 P CB 0.441 32.168 31.700 0.045 0.000 0.799 95 L N 4.280 125.544 121.223 0.070 0.000 2.465 95 L HA -0.049 4.287 4.340 -0.007 0.000 0.224 95 L C 0.832 177.744 176.870 0.070 0.000 1.145 95 L CA 1.509 56.402 54.840 0.088 0.000 0.834 95 L CB -1.045 41.074 42.059 0.099 0.000 0.944 95 L HN 0.309 nan 8.230 nan 0.000 0.451 96 N N -2.052 116.680 118.700 0.053 0.000 2.376 96 N HA 0.082 4.818 4.740 -0.007 0.000 0.249 96 N C 0.399 175.931 175.510 0.038 0.000 1.140 96 N CA 0.074 53.150 53.050 0.042 0.000 0.870 96 N CB -0.155 38.352 38.487 0.032 0.000 1.124 96 N HN 0.248 nan 8.380 nan 0.000 0.505 97 N N -0.670 118.056 118.700 0.044 0.000 2.036 97 N HA 0.155 4.891 4.740 -0.007 0.000 0.224 97 N C -1.118 174.419 175.510 0.044 0.000 1.381 97 N CA -0.237 52.837 53.050 0.039 0.000 0.746 97 N CB 0.391 38.900 38.487 0.036 0.000 1.213 97 N HN 0.104 nan 8.380 nan 0.000 0.524 98 L N 0.578 121.832 121.223 0.052 0.000 2.473 98 L HA 0.271 4.607 4.340 -0.007 0.000 0.268 98 L C 0.106 177.004 176.870 0.046 0.000 1.215 98 L CA 0.296 55.170 54.840 0.057 0.000 0.823 98 L CB 0.346 42.446 42.059 0.068 0.000 1.099 98 L HN 0.171 nan 8.230 nan 0.000 0.483 99 D N -0.482 119.947 120.400 0.048 0.000 2.614 99 D HA 0.118 4.754 4.640 -0.007 0.000 0.264 99 D C -0.086 176.236 176.300 0.037 0.000 1.092 99 D CA -0.485 53.537 54.000 0.036 0.000 1.071 99 D CB 0.900 41.719 40.800 0.031 0.000 1.443 99 D HN 0.483 nan 8.370 nan 0.000 0.528 100 N N 0.844 119.557 118.700 0.022 0.000 2.581 100 N HA -0.076 4.660 4.740 -0.007 0.000 0.230 100 N C 0.166 175.676 175.510 0.001 0.000 1.310 100 N CA 0.178 53.236 53.050 0.012 0.000 0.886 100 N CB -0.441 38.044 38.487 -0.002 0.000 1.205 100 N HN 0.441 nan 8.380 nan 0.000 0.488 101 N N -2.152 116.565 118.700 0.030 0.000 1.855 101 N HA -0.041 4.695 4.740 -0.007 0.000 0.227 101 N C -0.254 175.318 175.510 0.103 0.000 1.470 101 N CA -0.229 52.842 53.050 0.035 0.000 0.703 101 N CB -0.362 38.119 38.487 -0.010 0.000 1.030 101 N HN -0.050 nan 8.380 nan 0.000 0.600 102 S N 1.365 117.122 115.700 0.095 0.000 2.327 102 S HA 0.252 4.718 4.470 -0.007 0.000 0.213 102 S C 1.892 176.564 174.600 0.120 0.000 1.032 102 S CA 0.682 58.941 58.200 0.098 0.000 0.960 102 S CB -0.113 63.133 63.200 0.077 0.000 0.900 102 S HN 0.185 nan 8.310 nan 0.000 0.469 103 L N 0.270 121.567 121.223 0.123 0.000 2.081 103 L HA -0.196 4.140 4.340 -0.007 0.000 0.212 103 L C 2.382 179.329 176.870 0.128 0.000 1.080 103 L CA 1.675 56.588 54.840 0.121 0.000 0.754 103 L CB -0.562 41.569 42.059 0.120 0.000 0.893 103 L HN 0.350 nan 8.230 nan 0.000 0.433 104 Y N 0.646 120.966 120.300 0.034 0.000 2.133 104 Y HA -0.260 4.287 4.550 -0.006 0.000 0.287 104 Y C 2.705 178.616 175.900 0.018 0.000 1.134 104 Y CA 2.148 60.260 58.100 0.021 0.000 1.133 104 Y CB -0.506 37.962 38.460 0.015 0.000 0.987 104 Y HN 0.018 nan 8.280 nan 0.000 0.502 105 T N 0.616 115.340 114.554 0.283 0.000 2.803 105 T HA -0.265 4.081 4.350 -0.007 0.000 0.269 105 T C 1.772 176.501 174.700 0.048 0.000 1.052 105 T CA 1.670 63.871 62.100 0.169 0.000 1.136 105 T CB -0.279 68.678 68.868 0.147 0.000 0.864 105 T HN 0.530 nan 8.240 nan 0.000 0.467 106 Q N 0.206 120.034 119.800 0.046 0.000 2.046 106 Q HA -0.082 4.254 4.340 -0.007 0.000 0.200 106 Q C 2.327 178.319 176.000 -0.014 0.000 0.975 106 Q CA 1.135 56.956 55.803 0.029 0.000 0.836 106 Q CB -0.267 28.508 28.738 0.062 0.000 0.896 106 Q HN 0.423 nan 8.270 nan 0.000 0.428 107 L N 1.169 122.359 121.223 -0.054 0.000 2.046 107 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 107 L C 2.193 178.975 176.870 -0.148 0.000 1.077 107 L CA 2.225 57.004 54.840 -0.102 0.000 0.747 107 L CB -0.515 41.452 42.059 -0.153 0.000 0.896 107 L HN 0.362 nan 8.230 nan 0.000 0.432 108 E N -1.172 118.905 120.200 -0.205 0.000 2.110 108 E HA -0.229 4.117 4.350 -0.007 0.000 0.193 108 E C 2.060 178.603 176.600 -0.095 0.000 0.988 108 E CA 1.221 57.513 56.400 -0.180 0.000 0.804 108 E CB 0.007 29.598 29.700 -0.181 0.000 0.745 108 E HN 0.424 nan 8.360 nan 0.000 0.458 109 M N 0.244 119.805 119.600 -0.065 0.000 2.200 109 M HA -0.098 4.378 4.480 -0.007 0.000 0.265 109 M C 2.358 178.611 176.300 -0.078 0.000 1.066 109 M CA 0.790 56.059 55.300 -0.052 0.000 1.127 109 M CB -0.831 31.752 32.600 -0.028 0.000 1.379 109 M HN 0.249 nan 8.290 nan 0.000 0.420 110 L N 0.095 121.272 121.223 -0.077 0.000 2.017 110 L HA -0.103 4.233 4.340 -0.007 0.000 0.208 110 L C 2.323 179.095 176.870 -0.163 0.000 1.073 110 L CA 1.529 56.314 54.840 -0.091 0.000 0.745 110 L CB -0.783 41.250 42.059 -0.043 0.000 0.894 110 L HN 0.010 nan 8.230 nan 0.000 0.432 111 V N -0.514 119.305 119.914 -0.159 0.000 2.343 111 V HA -0.327 3.788 4.120 -0.007 0.000 0.247 111 V C 2.571 178.534 176.094 -0.219 0.000 1.051 111 V CA 2.017 64.192 62.300 -0.209 0.000 1.036 111 V CB -0.577 31.184 31.823 -0.104 0.000 0.654 111 V HN 0.561 nan 8.190 nan 0.000 0.451 112 Q N -0.264 119.455 119.800 -0.135 0.000 2.170 112 Q HA -0.125 4.211 4.340 -0.007 0.000 0.203 112 Q C 2.333 178.253 176.000 -0.133 0.000 0.976 112 Q CA 1.532 57.275 55.803 -0.099 0.000 0.858 112 Q CB -0.468 28.235 28.738 -0.058 0.000 0.907 112 Q HN 0.734 nan 8.270 nan 0.000 0.433 113 G N 0.373 109.075 108.800 -0.164 0.000 2.408 113 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.217 113 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.217 113 G C 1.419 176.164 174.900 -0.258 0.000 1.150 113 G CA 0.762 45.752 45.100 -0.183 0.000 0.776 113 G HN 0.413 nan 8.290 nan 0.000 0.542 114 A N 0.734 123.316 122.820 -0.397 0.000 1.929 114 A HA 0.097 4.413 4.320 -0.007 0.000 0.216 114 A C 2.112 179.385 177.584 -0.518 0.000 1.176 114 A CA 1.659 53.315 52.037 -0.635 0.000 0.628 114 A CB -0.287 17.957 19.000 -1.259 0.000 0.816 114 A HN 0.418 nan 8.150 nan 0.000 0.444 115 E N -0.298 119.691 120.200 -0.352 0.000 2.110 115 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 115 E C 2.241 178.865 176.600 0.039 0.000 0.988 115 E CA 1.087 57.516 56.400 0.048 0.000 0.804 115 E CB -0.152 29.592 29.700 0.073 0.000 0.745 115 E HN 0.516 nan 8.360 nan 0.000 0.458 116 R N 0.178 120.652 120.500 -0.043 0.000 2.148 116 R HA -0.015 4.321 4.340 -0.007 0.000 0.223 116 R C 2.248 178.529 176.300 -0.032 0.000 1.088 116 R CA 0.629 56.713 56.100 -0.027 0.000 0.985 116 R CB -0.059 30.214 30.300 -0.045 0.000 0.880 116 R HN 0.197 nan 8.270 nan 0.000 0.451 117 L N 0.456 121.633 121.223 -0.077 0.000 2.418 117 L HA 0.006 4.342 4.340 -0.007 0.000 0.218 117 L C 1.405 178.297 176.870 0.036 0.000 1.125 117 L CA 0.339 55.142 54.840 -0.062 0.000 0.835 117 L CB -0.142 41.846 42.059 -0.119 0.000 0.953 117 L HN 0.213 nan 8.230 nan 0.000 0.454 118 Q N 0.565 120.422 119.800 0.095 0.000 2.354 118 Q HA 0.138 4.473 4.340 -0.007 0.000 0.244 118 Q C -0.895 175.162 176.000 0.095 0.000 0.969 118 Q CA 0.148 56.040 55.803 0.149 0.000 0.885 118 Q CB 1.143 30.055 28.738 0.291 0.000 1.241 118 Q HN -0.030 nan 8.270 nan 0.000 0.461 119 T N 2.793 117.393 114.554 0.076 0.000 2.963 119 T HA 0.314 4.660 4.350 -0.007 0.000 0.328 119 T C -1.189 173.534 174.700 0.038 0.000 1.048 119 T CA -0.504 61.628 62.100 0.053 0.000 1.033 119 T CB 1.130 70.027 68.868 0.047 0.000 1.010 119 T HN 0.457 nan 8.240 nan 0.000 0.469 120 S N 2.038 117.756 115.700 0.030 0.000 2.525 120 S HA 0.541 5.007 4.470 -0.007 0.000 0.290 120 S C 0.521 175.127 174.600 0.010 0.000 1.152 120 S CA -0.801 57.406 58.200 0.012 0.000 1.072 120 S CB 1.256 64.456 63.200 0.001 0.000 1.027 120 S HN 0.613 nan 8.310 nan 0.000 0.500 121 S N 1.953 117.656 115.700 0.005 0.000 2.579 121 S HA 0.108 4.574 4.470 -0.007 0.000 0.275 121 S C 1.322 175.924 174.600 0.003 0.000 1.345 121 S CA -0.600 57.603 58.200 0.006 0.000 1.031 121 S CB 0.416 63.619 63.200 0.004 0.000 0.892 121 S HN 0.617 nan 8.310 nan 0.000 0.529 122 L N 2.450 123.676 121.223 0.005 0.000 2.046 122 L HA 0.204 4.540 4.340 -0.007 0.000 0.208 122 L C 0.265 177.136 176.870 0.001 0.000 1.077 122 L CA 1.896 56.739 54.840 0.004 0.000 0.747 122 L CB -0.192 41.870 42.059 0.005 0.000 0.896 122 L HN 0.615 nan 8.230 nan 0.000 0.432 123 I N -0.358 120.213 120.570 0.001 0.000 2.468 123 I HA 0.157 4.323 4.170 -0.007 0.000 0.285 123 I C -0.261 175.856 176.117 -0.001 0.000 1.039 123 I CA -0.414 60.886 61.300 -0.000 0.000 1.074 123 I CB 1.576 39.577 38.000 0.001 0.000 1.228 123 I HN -0.192 nan 8.210 nan 0.000 0.436 124 S N 7.861 123.559 115.700 -0.005 0.000 2.455 124 S HA 0.267 4.733 4.470 -0.007 0.000 0.278 124 S C -1.810 172.791 174.600 0.000 0.000 1.216 124 S CA -0.786 57.411 58.200 -0.005 0.000 1.055 124 S CB 0.042 63.233 63.200 -0.014 0.000 0.939 124 S HN 0.461 nan 8.310 nan 0.000 0.494 125 P HA 0.380 nan 4.420 nan 0.000 0.278 125 P C -2.737 174.573 177.300 0.016 0.000 1.258 125 P CA -1.623 61.483 63.100 0.010 0.000 0.811 125 P CB -0.250 31.457 31.700 0.012 0.000 1.063 126 P HA 0.248 nan 4.420 nan 0.000 0.276 126 P C -0.510 176.818 177.300 0.047 0.000 1.243 126 P CA 0.006 63.127 63.100 0.035 0.000 0.768 126 P CB 0.958 32.678 31.700 0.034 0.000 0.856 127 R N 1.511 122.052 120.500 0.068 0.000 2.514 127 R HA 0.423 4.759 4.340 -0.007 0.000 0.301 127 R C 0.706 177.100 176.300 0.156 0.000 0.962 127 R CA -0.686 55.465 56.100 0.085 0.000 0.882 127 R CB 1.627 31.968 30.300 0.067 0.000 1.143 127 R HN 0.569 nan 8.270 nan 0.000 0.452 128 S N 2.136 117.910 115.700 0.124 0.000 2.634 128 S HA 0.599 5.065 4.470 -0.007 0.000 0.261 128 S C -0.058 174.695 174.600 0.255 0.000 1.271 128 S CA -0.428 57.844 58.200 0.119 0.000 0.985 128 S CB 0.418 63.629 63.200 0.018 0.000 0.968 128 S HN 0.590 nan 8.310 nan 0.000 0.568 129 F N -2.977 116.972 119.950 -0.002 0.000 3.031 129 F HA 0.711 5.234 4.527 -0.006 0.000 0.326 129 F C -0.884 174.915 175.800 -0.001 0.000 1.143 129 F CA -1.113 56.887 58.000 -0.002 0.000 0.871 129 F CB 0.605 39.603 39.000 -0.003 0.000 1.377 129 F HN 0.579 nan 8.300 nan 0.000 0.462 130 S N 0.000 115.766 115.700 0.111 0.000 2.498 130 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 130 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 130 S CB 0.000 63.223 63.200 0.039 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517