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 3eeu_1_A DATA FIRST_RESID 18 DATA SEQUENCE KGHWIPVVAG FLRKDGKILV GQRPENNSLA GQWEFPGGKI ENGETPEEAL DATA SEQUENCE ARELNEELGI EAEVGELKLA CTHSYGDVGI LILFYEILYW KGEPRAKHHM DATA SEQUENCE MLEWIHPEEL KHRNIPEANR KILHKIYKAL GLE 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.563 176.600 -0.062 0.000 0.988 18 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 18 K CB 0.000 32.511 32.500 0.018 0.000 1.064 19 G N -0.297 108.436 108.800 -0.112 0.000 3.267 19 G HA2 0.514 4.474 3.960 0.000 0.000 0.200 19 G HA3 0.514 4.474 3.960 0.000 0.000 0.200 19 G C -1.119 173.607 174.900 -0.290 0.000 1.603 19 G CA -0.238 44.792 45.100 -0.118 0.000 0.753 19 G HN 0.588 nan 8.290 nan 0.000 0.755 20 H N -2.364 116.601 119.070 -0.175 0.000 2.980 20 H HA 0.538 5.095 4.556 0.000 0.000 0.367 20 H C -1.811 173.378 175.328 -0.231 0.000 1.206 20 H CA -0.544 55.451 56.048 -0.088 0.000 1.126 20 H CB 1.944 31.689 29.762 -0.028 0.000 1.838 20 H HN 0.480 nan 8.280 nan 0.000 0.552 21 W N 1.895 123.274 121.300 0.132 0.000 2.702 21 W HA 0.625 5.285 4.660 0.000 0.000 0.331 21 W C -0.829 175.738 176.519 0.079 0.000 1.049 21 W CA -0.476 56.917 57.345 0.080 0.000 1.230 21 W CB 1.370 30.851 29.460 0.035 0.000 1.408 21 W HN 0.273 nan 8.180 nan 0.000 0.492 22 I N 5.162 125.922 120.570 0.316 0.000 2.390 22 I HA 0.269 4.439 4.170 0.000 0.000 0.283 22 I C -2.284 173.946 176.117 0.189 0.000 1.016 22 I CA -2.179 59.245 61.300 0.206 0.000 1.151 22 I CB 1.310 39.399 38.000 0.149 0.000 1.293 22 I HN -0.046 nan 8.210 nan 0.000 0.458 23 P HA 0.315 nan 4.420 nan 0.000 0.280 23 P C -0.793 176.532 177.300 0.042 0.000 1.244 23 P CA -0.298 62.846 63.100 0.074 0.000 0.784 23 P CB 1.438 33.162 31.700 0.041 0.000 0.913 24 V N 3.546 123.468 119.914 0.012 0.000 2.841 24 V HA 0.492 4.612 4.120 0.000 0.000 0.310 24 V C -0.105 175.946 176.094 -0.071 0.000 1.090 24 V CA -0.789 61.502 62.300 -0.014 0.000 0.930 24 V CB 2.591 34.422 31.823 0.014 0.000 1.014 24 V HN 0.418 nan 8.190 nan 0.000 0.425 25 V N 1.113 120.987 119.914 -0.067 0.000 2.769 25 V HA 1.076 5.196 4.120 0.000 0.000 0.312 25 V C -0.192 175.841 176.094 -0.101 0.000 1.061 25 V CA -0.661 61.593 62.300 -0.077 0.000 0.931 25 V CB 1.524 33.329 31.823 -0.029 0.000 1.010 25 V HN 1.305 nan 8.190 nan 0.000 0.433 26 A N 2.155 124.882 122.820 -0.155 0.000 2.539 26 A HA 0.997 5.317 4.320 0.000 0.000 0.296 26 A C -0.126 177.400 177.584 -0.097 0.000 1.073 26 A CA -0.219 51.772 52.037 -0.077 0.000 0.700 26 A CB 1.828 20.804 19.000 -0.040 0.000 1.296 26 A HN 1.896 nan 8.150 nan 0.000 0.405 27 G N -0.054 108.721 108.800 -0.042 0.000 2.461 27 G HA2 0.596 4.556 3.960 0.000 0.000 0.323 27 G HA3 0.596 4.556 3.960 0.000 0.000 0.323 27 G C -0.928 173.933 174.900 -0.064 0.000 1.229 27 G CA -0.535 44.508 45.100 -0.096 0.000 0.941 27 G HN 0.499 nan 8.290 nan 0.000 0.477 28 F N 2.508 122.415 119.950 -0.072 0.000 2.375 28 F HA 0.355 4.882 4.527 0.000 0.000 0.362 28 F C 0.455 176.253 175.800 -0.004 0.000 1.129 28 F CA -0.820 57.099 58.000 -0.135 0.000 1.154 28 F CB 1.051 39.948 39.000 -0.172 0.000 1.205 28 F HN -0.131 nan 8.300 nan 0.000 0.513 29 L N 4.898 126.241 121.223 0.200 0.000 2.317 29 L HA 0.603 4.944 4.340 0.000 0.000 0.281 29 L C -0.049 177.097 176.870 0.461 0.000 1.024 29 L CA -0.911 54.056 54.840 0.213 0.000 0.810 29 L CB 1.650 43.630 42.059 -0.132 0.000 1.240 29 L HN 0.578 nan 8.230 nan 0.000 0.427 30 R N 2.246 123.078 120.500 0.553 0.000 2.778 30 R HA 0.523 4.863 4.340 0.000 0.000 0.277 30 R C -0.810 175.674 176.300 0.307 0.000 0.977 30 R CA -0.857 55.510 56.100 0.445 0.000 0.950 30 R CB 2.927 33.362 30.300 0.224 0.000 1.165 30 R HN 0.504 nan 8.270 nan 0.000 0.474 31 K N 2.105 122.535 120.400 0.050 0.000 2.690 31 K HA 0.097 4.417 4.320 0.000 0.000 0.243 31 K C -1.116 175.387 176.600 -0.162 0.000 0.982 31 K CA -0.263 55.829 56.287 -0.324 0.000 0.955 31 K CB 0.665 32.459 32.500 -1.176 0.000 1.185 31 K HN 0.529 nan 8.250 nan 0.000 0.467 32 D N 3.690 124.031 120.400 -0.099 0.000 2.686 32 D HA -0.216 4.424 4.640 0.000 0.000 0.235 32 D C 0.748 177.051 176.300 0.006 0.000 1.160 32 D CA 1.903 55.873 54.000 -0.049 0.000 0.645 32 D CB -1.018 39.741 40.800 -0.068 0.000 1.039 32 D HN 1.115 nan 8.370 nan 0.000 0.423 33 G N -0.769 108.047 108.800 0.027 0.000 2.336 33 G HA2 -0.370 3.590 3.960 0.000 0.000 0.233 33 G HA3 -0.370 3.590 3.960 0.000 0.000 0.233 33 G C 0.557 175.510 174.900 0.088 0.000 1.053 33 G CA 0.663 45.798 45.100 0.058 0.000 0.625 33 G HN 0.515 nan 8.290 nan 0.000 0.511 34 K N 0.145 120.596 120.400 0.084 0.000 2.187 34 K HA 0.659 4.980 4.320 0.000 0.000 0.247 34 K C -0.149 176.610 176.600 0.264 0.000 1.019 34 K CA 0.066 56.421 56.287 0.114 0.000 0.893 34 K CB 1.260 33.796 32.500 0.060 0.000 1.025 34 K HN 0.336 nan 8.250 nan 0.000 0.500 35 I N 1.284 122.030 120.570 0.293 0.000 2.647 35 I HA 0.179 4.349 4.170 0.000 0.000 0.295 35 I C -1.456 174.770 176.117 0.182 0.000 1.078 35 I CA -1.267 60.217 61.300 0.308 0.000 1.048 35 I CB 1.615 39.722 38.000 0.178 0.000 1.239 35 I HN 0.367 nan 8.210 nan 0.000 0.421 36 L N 8.536 129.720 121.223 -0.065 0.000 2.319 36 L HA 0.519 4.859 4.340 0.000 0.000 0.280 36 L C -0.698 176.083 176.870 -0.149 0.000 1.099 36 L CA 0.129 54.627 54.840 -0.570 0.000 0.828 36 L CB 1.054 42.475 42.059 -1.063 0.000 1.150 36 L HN 0.378 nan 8.230 nan 0.000 0.442 37 V N 2.094 121.893 119.914 -0.192 0.000 2.914 37 V HA 1.038 5.158 4.120 0.000 0.000 0.314 37 V C 0.000 176.074 176.094 -0.034 0.000 1.084 37 V CA -0.238 62.025 62.300 -0.062 0.000 0.963 37 V CB 1.332 33.139 31.823 -0.028 0.000 1.025 37 V HN 0.885 nan 8.190 nan 0.000 0.432 38 G N 1.399 110.081 108.800 -0.197 0.000 2.542 38 G HA2 0.585 4.545 3.960 0.000 0.000 0.311 38 G HA3 0.585 4.545 3.960 0.000 0.000 0.311 38 G C -1.357 173.200 174.900 -0.572 0.000 1.298 38 G CA -0.735 43.983 45.100 -0.636 0.000 0.973 38 G HN 0.940 nan 8.290 nan 0.000 0.487 39 Q N 1.345 120.662 119.800 -0.805 0.000 2.303 39 Q HA 0.276 4.616 4.340 0.000 0.000 0.257 39 Q C 0.094 175.845 176.000 -0.415 0.000 0.941 39 Q CA -0.818 54.323 55.803 -1.102 0.000 0.931 39 Q CB 0.810 28.529 28.738 -1.698 0.000 1.215 39 Q HN 0.340 nan 8.270 nan 0.000 0.437 40 R N 4.639 124.970 120.500 -0.281 0.000 2.585 40 R HA 0.115 4.455 4.340 0.000 0.000 0.275 40 R C -2.181 173.969 176.300 -0.249 0.000 1.018 40 R CA -1.196 54.803 56.100 -0.169 0.000 1.072 40 R CB -0.158 30.073 30.300 -0.115 0.000 0.953 40 R HN 0.597 nan 8.270 nan 0.000 0.419 41 P HA -0.006 nan 4.420 nan 0.000 0.271 41 P C 0.265 177.460 177.300 -0.175 0.000 1.233 41 P CA -0.110 62.837 63.100 -0.254 0.000 0.789 41 P CB 0.620 32.127 31.700 -0.322 0.000 0.951 42 E N 0.497 120.615 120.200 -0.137 0.000 2.209 42 E HA -0.193 4.157 4.350 0.000 0.000 0.196 42 E C 0.632 177.181 176.600 -0.085 0.000 0.993 42 E CA 1.271 57.611 56.400 -0.101 0.000 0.819 42 E CB -0.230 29.422 29.700 -0.080 0.000 0.745 42 E HN 0.481 nan 8.360 nan 0.000 0.477 43 N N 0.202 118.851 118.700 -0.085 0.000 2.275 43 N HA 0.048 4.788 4.740 0.000 0.000 0.236 43 N C -0.533 174.936 175.510 -0.069 0.000 1.154 43 N CA -0.295 52.714 53.050 -0.067 0.000 0.866 43 N CB 0.433 38.887 38.487 -0.055 0.000 1.093 43 N HN 0.033 nan 8.380 nan 0.000 0.515 44 N N 0.465 119.115 118.700 -0.084 0.000 2.467 44 N HA 0.002 4.742 4.740 0.000 0.000 0.262 44 N C 1.062 176.531 175.510 -0.068 0.000 1.234 44 N CA 0.093 53.097 53.050 -0.076 0.000 0.952 44 N CB 0.918 39.345 38.487 -0.100 0.000 1.158 44 N HN 0.132 nan 8.380 nan 0.000 0.463 45 S N 1.611 117.274 115.700 -0.061 0.000 2.442 45 S HA -0.092 4.378 4.470 0.000 0.000 0.236 45 S C 1.093 175.648 174.600 -0.075 0.000 1.007 45 S CA 0.656 58.814 58.200 -0.071 0.000 0.965 45 S CB 0.110 63.261 63.200 -0.081 0.000 0.773 45 S HN 0.501 nan 8.310 nan 0.000 0.504 46 L N 1.359 122.542 121.223 -0.067 0.000 3.218 46 L HA 0.550 4.890 4.340 0.000 0.000 0.279 46 L C 0.640 177.458 176.870 -0.087 0.000 1.287 46 L CA -0.876 53.925 54.840 -0.065 0.000 1.024 46 L CB -0.414 41.618 42.059 -0.044 0.000 1.409 46 L HN 0.299 nan 8.230 nan 0.000 0.580 47 A N -0.064 122.700 122.820 -0.095 0.000 2.583 47 A HA 0.347 4.667 4.320 0.000 0.000 0.249 47 A C 1.623 179.129 177.584 -0.130 0.000 1.035 47 A CA 1.264 53.230 52.037 -0.118 0.000 0.777 47 A CB -0.581 18.361 19.000 -0.097 0.000 0.942 47 A HN 1.036 nan 8.150 nan 0.000 0.516 48 G N 1.544 110.226 108.800 -0.196 0.000 2.234 48 G HA2 -0.214 3.746 3.960 0.000 0.000 0.235 48 G HA3 -0.214 3.746 3.960 0.000 0.000 0.235 48 G C 0.229 174.956 174.900 -0.289 0.000 0.997 48 G CA 0.466 45.435 45.100 -0.217 0.000 0.623 48 G HN 0.965 nan 8.290 nan 0.000 0.514 49 Q N -0.768 118.889 119.800 -0.238 0.000 2.227 49 Q HA 0.528 4.869 4.340 0.000 0.000 0.245 49 Q C -0.651 175.181 176.000 -0.280 0.000 0.926 49 Q CA -0.638 55.072 55.803 -0.156 0.000 0.895 49 Q CB 1.078 29.795 28.738 -0.036 0.000 1.230 49 Q HN 0.371 nan 8.270 nan 0.000 0.450 50 W N 1.638 122.901 121.300 -0.062 0.000 2.417 50 W HA 0.307 4.967 4.660 0.000 0.000 0.317 50 W C 0.168 176.595 176.519 -0.154 0.000 1.121 50 W CA -0.278 56.998 57.345 -0.117 0.000 1.208 50 W CB 1.013 30.392 29.460 -0.134 0.000 1.253 50 W HN 0.564 nan 8.180 nan 0.000 0.533 51 E N 0.866 121.077 120.200 0.019 0.000 2.433 51 E HA 0.545 4.895 4.350 0.000 0.000 0.278 51 E C -1.481 175.051 176.600 -0.113 0.000 0.976 51 E CA -1.074 55.285 56.400 -0.068 0.000 0.793 51 E CB 1.330 31.073 29.700 0.072 0.000 1.311 51 E HN 0.231 nan 8.360 nan 0.000 0.460 52 F N 1.631 121.695 119.950 0.188 0.000 2.471 52 F HA 0.276 4.803 4.527 0.000 0.000 0.353 52 F C -1.552 174.317 175.800 0.116 0.000 1.113 52 F CA -1.659 56.439 58.000 0.163 0.000 1.262 52 F CB 0.492 39.676 39.000 0.306 0.000 1.146 52 F HN 0.249 nan 8.300 nan 0.000 0.578 53 P HA 0.344 nan 4.420 nan 0.000 0.271 53 P C 0.018 177.407 177.300 0.147 0.000 1.218 53 P CA 0.130 63.352 63.100 0.203 0.000 0.780 53 P CB 1.320 33.086 31.700 0.110 0.000 0.901 54 G N -0.085 108.775 108.800 0.100 0.000 2.368 54 G HA2 0.521 4.481 3.960 0.000 0.000 0.269 54 G HA3 0.521 4.481 3.960 0.000 0.000 0.269 54 G C -0.915 173.978 174.900 -0.011 0.000 1.291 54 G CA 0.136 45.250 45.100 0.025 0.000 0.903 54 G HN 0.821 nan 8.290 nan 0.000 0.483 55 G N -1.265 107.519 108.800 -0.026 0.000 2.321 55 G HA2 0.538 4.498 3.960 0.000 0.000 0.296 55 G HA3 0.538 4.498 3.960 0.000 0.000 0.296 55 G C -1.365 173.517 174.900 -0.030 0.000 1.287 55 G CA -0.541 44.534 45.100 -0.041 0.000 0.846 55 G HN 0.611 nan 8.290 nan 0.000 0.508 56 K N 0.040 120.425 120.400 -0.026 0.000 2.326 56 K HA 0.390 4.710 4.320 0.000 0.000 0.275 56 K C 0.198 176.787 176.600 -0.019 0.000 1.018 56 K CA -0.080 56.201 56.287 -0.010 0.000 0.962 56 K CB 1.124 33.623 32.500 -0.002 0.000 0.953 56 K HN 0.310 nan 8.250 nan 0.000 0.475 57 I N 2.900 123.464 120.570 -0.009 0.000 2.471 57 I HA 0.010 4.180 4.170 0.000 0.000 0.286 57 I C 0.538 176.651 176.117 -0.007 0.000 1.079 57 I CA -0.010 61.282 61.300 -0.014 0.000 1.398 57 I CB 0.692 38.687 38.000 -0.008 0.000 1.403 57 I HN 0.543 nan 8.210 nan 0.000 0.530 58 E N 5.054 125.245 120.200 -0.015 0.000 2.314 58 E HA 0.200 4.550 4.350 0.000 0.000 0.262 58 E C -0.278 176.319 176.600 -0.005 0.000 1.093 58 E CA -0.579 55.816 56.400 -0.009 0.000 0.908 58 E CB 0.684 30.375 29.700 -0.015 0.000 1.091 58 E HN 0.405 nan 8.360 nan 0.000 0.425 59 N N 0.852 119.552 118.700 0.000 0.000 2.458 59 N HA 0.075 4.815 4.740 0.000 0.000 0.258 59 N C 0.777 176.285 175.510 -0.003 0.000 1.219 59 N CA 1.276 54.327 53.050 0.002 0.000 0.902 59 N CB 1.065 39.557 38.487 0.007 0.000 1.076 59 N HN 0.773 nan 8.380 nan 0.000 0.455 60 G N 0.790 109.588 108.800 -0.004 0.000 2.241 60 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 60 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 60 G C 0.030 174.923 174.900 -0.011 0.000 0.998 60 G CA 0.566 45.662 45.100 -0.006 0.000 0.621 60 G HN 0.758 nan 8.290 nan 0.000 0.519 61 E N 1.349 121.540 120.200 -0.015 0.000 2.242 61 E HA 0.574 4.924 4.350 0.000 0.000 0.275 61 E C 0.533 177.117 176.600 -0.027 0.000 1.002 61 E CA -0.072 56.314 56.400 -0.023 0.000 0.841 61 E CB 1.049 30.731 29.700 -0.030 0.000 1.109 61 E HN 0.458 nan 8.360 nan 0.000 0.394 62 T N -0.022 114.511 114.554 -0.034 0.000 2.860 62 T HA 0.120 4.470 4.350 0.000 0.000 0.299 62 T C -1.761 172.900 174.700 -0.066 0.000 1.045 62 T CA -1.343 60.733 62.100 -0.040 0.000 1.071 62 T CB 0.861 69.704 68.868 -0.042 0.000 0.985 62 T HN 0.287 nan 8.240 nan 0.000 0.537 63 P HA -0.052 nan 4.420 nan 0.000 0.216 63 P C 1.224 178.353 177.300 -0.285 0.000 1.150 63 P CA 1.010 64.049 63.100 -0.103 0.000 0.837 63 P CB 0.043 31.762 31.700 0.032 0.000 0.786 64 E N -0.285 119.709 120.200 -0.343 0.000 2.106 64 E HA -0.172 4.178 4.350 0.000 0.000 0.192 64 E C 1.932 178.405 176.600 -0.212 0.000 0.984 64 E CA 1.094 57.261 56.400 -0.387 0.000 0.806 64 E CB -0.594 28.940 29.700 -0.277 0.000 0.750 64 E HN 0.406 nan 8.360 nan 0.000 0.458 65 E N 0.237 120.355 120.200 -0.137 0.000 2.072 65 E HA -0.138 4.212 4.350 0.000 0.000 0.191 65 E C 2.054 178.602 176.600 -0.087 0.000 0.985 65 E CA 0.871 57.219 56.400 -0.088 0.000 0.801 65 E CB -0.129 29.535 29.700 -0.059 0.000 0.750 65 E HN 0.278 nan 8.360 nan 0.000 0.452 66 A N 1.125 123.887 122.820 -0.097 0.000 1.877 66 A HA -0.182 4.138 4.320 0.000 0.000 0.216 66 A C 2.148 179.676 177.584 -0.094 0.000 1.186 66 A CA 1.121 53.109 52.037 -0.082 0.000 0.620 66 A CB -0.543 18.414 19.000 -0.072 0.000 0.822 66 A HN 0.219 nan 8.150 nan 0.000 0.443 67 L N -0.373 120.768 121.223 -0.138 0.000 2.056 67 L HA 0.008 4.348 4.340 0.000 0.000 0.207 67 L C 2.719 179.531 176.870 -0.096 0.000 1.078 67 L CA 2.054 56.815 54.840 -0.131 0.000 0.749 67 L CB -0.874 41.062 42.059 -0.205 0.000 0.901 67 L HN 0.352 nan 8.230 nan 0.000 0.433 68 A N -0.303 122.460 122.820 -0.095 0.000 1.908 68 A HA -0.268 4.053 4.320 0.000 0.000 0.218 68 A C 2.543 180.106 177.584 -0.036 0.000 1.181 68 A CA 1.917 53.925 52.037 -0.048 0.000 0.627 68 A CB -0.676 18.303 19.000 -0.035 0.000 0.818 68 A HN 0.515 nan 8.150 nan 0.000 0.445 69 R N -0.491 119.982 120.500 -0.046 0.000 2.070 69 R HA -0.162 4.178 4.340 0.000 0.000 0.233 69 R C 1.972 178.245 176.300 -0.046 0.000 1.137 69 R CA 1.703 57.780 56.100 -0.039 0.000 0.945 69 R CB -0.335 29.940 30.300 -0.042 0.000 0.845 69 R HN 0.462 nan 8.270 nan 0.000 0.430 70 E N 0.663 120.828 120.200 -0.059 0.000 2.097 70 E HA -0.205 4.145 4.350 0.000 0.000 0.196 70 E C 2.032 178.598 176.600 -0.056 0.000 1.000 70 E CA 1.007 57.365 56.400 -0.069 0.000 0.804 70 E CB -0.210 29.448 29.700 -0.071 0.000 0.740 70 E HN 0.259 nan 8.360 nan 0.000 0.454 71 L N 1.377 122.575 121.223 -0.042 0.000 2.083 71 L HA -0.154 4.186 4.340 0.000 0.000 0.209 71 L C 2.101 178.959 176.870 -0.021 0.000 1.083 71 L CA 1.496 56.315 54.840 -0.035 0.000 0.752 71 L CB -1.279 40.754 42.059 -0.044 0.000 0.899 71 L HN 0.146 nan 8.230 nan 0.000 0.433 72 N N 0.090 118.783 118.700 -0.012 0.000 2.084 72 N HA -0.232 4.508 4.740 0.000 0.000 0.190 72 N C 1.826 177.333 175.510 -0.006 0.000 1.030 72 N CA 1.584 54.636 53.050 0.003 0.000 0.849 72 N CB 0.020 38.511 38.487 0.008 0.000 1.012 72 N HN 0.573 nan 8.380 nan 0.000 0.423 73 E N -0.330 119.854 120.200 -0.027 0.000 2.150 73 E HA -0.154 4.196 4.350 0.000 0.000 0.193 73 E C 1.451 178.025 176.600 -0.043 0.000 0.985 73 E CA 1.079 57.456 56.400 -0.040 0.000 0.814 73 E CB -0.239 29.424 29.700 -0.061 0.000 0.752 73 E HN 0.511 nan 8.360 nan 0.000 0.466 74 E N 0.301 120.473 120.200 -0.047 0.000 2.140 74 E HA 0.074 4.424 4.350 0.000 0.000 0.191 74 E C 1.954 178.586 176.600 0.053 0.000 0.973 74 E CA 0.566 56.956 56.400 -0.016 0.000 0.829 74 E CB 0.312 29.996 29.700 -0.026 0.000 0.781 74 E HN 0.324 nan 8.360 nan 0.000 0.466 75 L N -1.302 119.940 121.223 0.031 0.000 2.672 75 L HA 0.309 4.649 4.340 0.000 0.000 0.236 75 L C 1.299 178.191 176.870 0.037 0.000 1.092 75 L CA 0.330 55.188 54.840 0.030 0.000 0.887 75 L CB 0.643 42.685 42.059 -0.028 0.000 1.168 75 L HN 0.231 nan 8.230 nan 0.000 0.502 76 G N 2.223 111.043 108.800 0.034 0.000 2.153 76 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 76 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 76 G C 0.270 175.210 174.900 0.068 0.000 0.994 76 G CA 0.647 45.776 45.100 0.048 0.000 0.698 76 G HN 0.478 nan 8.290 nan 0.000 0.521 77 I N -2.959 117.648 120.570 0.063 0.000 2.607 77 I HA 0.905 5.075 4.170 0.000 0.000 0.305 77 I C -0.290 175.892 176.117 0.108 0.000 0.995 77 I CA -1.432 59.935 61.300 0.112 0.000 1.148 77 I CB 1.935 39.995 38.000 0.099 0.000 1.323 77 I HN -0.105 nan 8.210 nan 0.000 0.461 78 E N 3.877 124.170 120.200 0.156 0.000 2.055 78 E HA 0.650 5.000 4.350 0.000 0.000 0.274 78 E C -0.917 175.804 176.600 0.202 0.000 0.949 78 E CA -0.383 56.098 56.400 0.136 0.000 0.775 78 E CB 1.227 30.992 29.700 0.107 0.000 1.097 78 E HN 0.790 nan 8.360 nan 0.000 0.404 79 A N 4.169 127.093 122.820 0.173 0.000 2.340 79 A HA 0.589 4.909 4.320 0.000 0.000 0.331 79 A C -0.467 177.218 177.584 0.169 0.000 1.140 79 A CA -0.728 51.450 52.037 0.234 0.000 0.801 79 A CB 0.808 19.910 19.000 0.170 0.000 1.234 79 A HN 0.623 nan 8.150 nan 0.000 0.469 80 E N 0.620 120.949 120.200 0.216 0.000 2.216 80 E HA 0.436 4.786 4.350 0.000 0.000 0.279 80 E C -1.067 175.609 176.600 0.127 0.000 0.997 80 E CA -0.663 55.836 56.400 0.166 0.000 0.817 80 E CB 1.909 31.753 29.700 0.240 0.000 1.096 80 E HN 0.345 nan 8.360 nan 0.000 0.393 81 V N 3.248 123.192 119.914 0.049 0.000 2.406 81 V HA 0.282 4.403 4.120 0.000 0.000 0.272 81 V C 0.811 176.940 176.094 0.058 0.000 1.043 81 V CA -0.091 62.205 62.300 -0.007 0.000 0.915 81 V CB 1.069 32.777 31.823 -0.191 0.000 0.988 81 V HN 0.846 nan 8.190 nan 0.000 0.466 82 G N 3.500 112.365 108.800 0.108 0.000 2.829 82 G HA2 0.279 4.240 3.960 0.000 0.000 0.173 82 G HA3 0.279 4.240 3.960 0.000 0.000 0.173 82 G C -0.021 175.004 174.900 0.208 0.000 1.476 82 G CA -0.451 44.724 45.100 0.124 0.000 1.072 82 G HN 0.686 nan 8.290 nan 0.000 0.577 83 E N -0.371 119.917 120.200 0.148 0.000 2.384 83 E HA 0.140 4.490 4.350 0.000 0.000 0.266 83 E C -0.397 176.232 176.600 0.049 0.000 1.012 83 E CA -0.645 55.822 56.400 0.112 0.000 0.901 83 E CB 0.623 30.358 29.700 0.058 0.000 0.967 83 E HN 0.213 nan 8.360 nan 0.000 0.435 84 L N 5.568 126.736 121.223 -0.091 0.000 2.477 84 L HA 0.037 4.377 4.340 0.000 0.000 0.272 84 L C 0.379 177.098 176.870 -0.251 0.000 1.157 84 L CA 0.586 55.125 54.840 -0.502 0.000 0.889 84 L CB 0.603 42.373 42.059 -0.480 0.000 1.158 84 L HN 0.571 nan 8.230 nan 0.000 0.473 85 K N 5.145 125.402 120.400 -0.239 0.000 2.350 85 K HA 0.383 4.703 4.320 0.000 0.000 0.196 85 K C -0.299 176.282 176.600 -0.032 0.000 1.084 85 K CA 0.298 56.548 56.287 -0.061 0.000 0.967 85 K CB 0.440 32.988 32.500 0.079 0.000 0.950 85 K HN 0.580 nan 8.250 nan 0.000 0.512 86 L N -0.209 120.994 121.223 -0.033 0.000 2.612 86 L HA 0.501 4.841 4.340 0.000 0.000 0.256 86 L C -1.999 174.937 176.870 0.110 0.000 0.949 86 L CA -0.717 54.159 54.840 0.061 0.000 0.867 86 L CB 2.255 44.380 42.059 0.110 0.000 1.417 86 L HN -0.034 nan 8.230 nan 0.000 0.414 87 A N 2.488 125.349 122.820 0.069 0.000 2.374 87 A HA 0.801 5.121 4.320 0.000 0.000 0.305 87 A C -1.291 176.331 177.584 0.064 0.000 1.053 87 A CA -0.350 51.709 52.037 0.037 0.000 0.726 87 A CB 1.529 20.500 19.000 -0.049 0.000 1.229 87 A HN 0.655 nan 8.150 nan 0.000 0.431 88 C N 1.131 120.473 119.300 0.069 0.000 2.712 88 C HA 0.898 5.358 4.460 0.000 0.000 0.308 88 C C 0.454 175.398 174.990 -0.078 0.000 1.201 88 C CA -0.277 58.757 59.018 0.027 0.000 1.554 88 C CB 1.964 29.777 27.740 0.121 0.000 2.117 88 C HN 1.006 nan 8.230 nan 0.000 0.480 89 T N -0.270 114.242 114.554 -0.069 0.000 2.888 89 T HA 0.663 5.013 4.350 0.000 0.000 0.284 89 T C -0.974 173.638 174.700 -0.146 0.000 1.017 89 T CA -0.425 61.673 62.100 -0.004 0.000 1.022 89 T CB 1.114 70.107 68.868 0.210 0.000 1.013 89 T HN 0.711 nan 8.240 nan 0.000 0.465 90 H N 0.543 119.623 119.070 0.017 0.000 2.637 90 H HA 0.612 5.169 4.556 0.000 0.000 0.363 90 H C -0.693 174.429 175.328 -0.344 0.000 1.131 90 H CA -0.799 55.128 56.048 -0.202 0.000 1.183 90 H CB 2.210 31.746 29.762 -0.377 0.000 1.637 90 H HN 0.637 nan 8.280 nan 0.000 0.531 91 S N 2.272 117.821 115.700 -0.252 0.000 2.449 91 S HA 0.380 4.850 4.470 0.000 0.000 0.310 91 S C -0.780 173.599 174.600 -0.368 0.000 1.096 91 S CA -0.649 57.372 58.200 -0.299 0.000 1.095 91 S CB 0.410 63.522 63.200 -0.147 0.000 1.007 91 S HN 0.425 nan 8.310 nan 0.000 0.474 92 Y N 2.199 122.471 120.300 -0.046 0.000 2.805 92 Y HA 0.481 5.031 4.550 0.000 0.000 0.339 92 Y C 1.256 177.122 175.900 -0.056 0.000 1.012 92 Y CA -0.338 57.737 58.100 -0.042 0.000 1.262 92 Y CB 0.633 39.069 38.460 -0.040 0.000 1.100 92 Y HN 1.025 nan 8.280 nan 0.000 0.559 93 G N 2.513 111.356 108.800 0.071 0.000 2.622 93 G HA2 -0.458 3.502 3.960 0.000 0.000 0.307 93 G HA3 -0.458 3.502 3.960 0.000 0.000 0.307 93 G C 0.662 175.545 174.900 -0.028 0.000 1.226 93 G CA 0.845 45.957 45.100 0.020 0.000 0.997 93 G HN 0.730 nan 8.290 nan 0.000 0.551 94 D N 0.492 120.877 120.400 -0.025 0.000 2.336 94 D HA 0.293 4.934 4.640 0.000 0.000 0.229 94 D C 0.855 177.095 176.300 -0.099 0.000 1.061 94 D CA 0.598 54.564 54.000 -0.055 0.000 0.875 94 D CB 0.059 40.852 40.800 -0.011 0.000 0.904 94 D HN 0.538 nan 8.370 nan 0.000 0.525 95 V N 0.377 120.234 119.914 -0.094 0.000 2.435 95 V HA 0.702 4.822 4.120 0.000 0.000 0.290 95 V C 0.817 176.726 176.094 -0.308 0.000 1.030 95 V CA -0.741 61.476 62.300 -0.139 0.000 0.881 95 V CB 1.640 33.465 31.823 0.004 0.000 0.983 95 V HN 0.252 nan 8.190 nan 0.000 0.445 96 G N 4.682 113.097 108.800 -0.642 0.000 2.388 96 G HA2 0.678 4.638 3.960 0.000 0.000 0.330 96 G HA3 0.678 4.638 3.960 0.000 0.000 0.330 96 G C -0.902 173.896 174.900 -0.169 0.000 1.142 96 G CA -0.496 44.093 45.100 -0.852 0.000 0.908 96 G HN 0.434 nan 8.290 nan 0.000 0.473 97 I N 1.952 122.555 120.570 0.055 0.000 2.378 97 I HA 0.358 4.529 4.170 0.000 0.000 0.291 97 I C -0.363 175.933 176.117 0.298 0.000 0.992 97 I CA -0.792 60.647 61.300 0.231 0.000 1.154 97 I CB 1.577 39.726 38.000 0.248 0.000 1.315 97 I HN 0.260 nan 8.210 nan 0.000 0.448 98 L N 7.649 129.035 121.223 0.272 0.000 2.294 98 L HA 0.555 4.895 4.340 0.000 0.000 0.283 98 L C -0.855 176.011 176.870 -0.006 0.000 1.015 98 L CA -0.568 54.338 54.840 0.110 0.000 0.831 98 L CB 1.095 43.174 42.059 0.034 0.000 1.217 98 L HN 0.456 nan 8.230 nan 0.000 0.420 99 I N 5.581 126.088 120.570 -0.105 0.000 2.354 99 I HA 0.348 4.518 4.170 0.000 0.000 0.292 99 I C -0.447 175.434 176.117 -0.393 0.000 0.989 99 I CA -0.350 60.778 61.300 -0.286 0.000 1.188 99 I CB 1.528 39.254 38.000 -0.457 0.000 1.342 99 I HN 0.390 nan 8.210 nan 0.000 0.457 100 L N 6.288 127.282 121.223 -0.383 0.000 2.296 100 L HA 0.520 4.860 4.340 0.000 0.000 0.286 100 L C -1.004 175.581 176.870 -0.474 0.000 1.023 100 L CA -0.415 54.233 54.840 -0.320 0.000 0.812 100 L CB 0.826 42.835 42.059 -0.084 0.000 1.223 100 L HN 0.419 nan 8.230 nan 0.000 0.421 101 F N 2.299 122.047 119.950 -0.336 0.000 2.404 101 F HA 0.451 4.978 4.527 0.000 0.000 0.354 101 F C -0.240 175.153 175.800 -0.679 0.000 1.122 101 F CA -0.510 57.157 58.000 -0.554 0.000 1.080 101 F CB 0.848 39.397 39.000 -0.753 0.000 1.131 101 F HN 0.228 nan 8.300 nan 0.000 0.471 102 Y N 1.041 121.127 120.300 -0.357 0.000 2.409 102 Y HA 0.259 4.810 4.550 0.000 0.000 0.339 102 Y C 0.284 176.039 175.900 -0.242 0.000 1.033 102 Y CA -1.171 56.791 58.100 -0.229 0.000 1.094 102 Y CB 1.307 39.685 38.460 -0.136 0.000 1.210 102 Y HN 0.525 nan 8.280 nan 0.000 0.456 103 E N 3.611 123.850 120.200 0.065 0.000 2.324 103 E HA 0.177 4.527 4.350 0.000 0.000 0.271 103 E C -1.089 175.583 176.600 0.121 0.000 1.028 103 E CA -0.208 56.274 56.400 0.136 0.000 0.890 103 E CB 0.416 30.195 29.700 0.132 0.000 1.004 103 E HN 0.400 nan 8.360 nan 0.000 0.431 104 I N 7.423 128.076 120.570 0.138 0.000 2.371 104 I HA 0.078 4.248 4.170 0.000 0.000 0.282 104 I C 0.714 176.955 176.117 0.207 0.000 1.031 104 I CA -0.165 61.227 61.300 0.154 0.000 1.180 104 I CB 0.886 38.972 38.000 0.142 0.000 1.336 104 I HN 0.756 nan 8.210 nan 0.000 0.467 105 L N 5.842 127.039 121.223 -0.043 0.000 2.253 105 L HA 0.114 4.454 4.340 0.000 0.000 0.205 105 L C -0.112 176.557 176.870 -0.335 0.000 1.078 105 L CA 0.812 55.442 54.840 -0.350 0.000 0.805 105 L CB 0.032 41.479 42.059 -1.020 0.000 0.963 105 L HN 0.411 nan 8.230 nan 0.000 0.459 106 Y N -1.136 119.303 120.300 0.232 0.000 2.391 106 Y HA 0.439 4.989 4.550 0.000 0.000 0.341 106 Y C -0.643 175.433 175.900 0.294 0.000 0.965 106 Y CA -1.263 56.889 58.100 0.087 0.000 1.067 106 Y CB 1.248 39.726 38.460 0.029 0.000 1.199 106 Y HN 0.049 nan 8.280 nan 0.000 0.450 107 W N 1.406 122.832 121.300 0.210 0.000 3.137 107 W HA 0.693 5.353 4.660 0.000 0.000 0.324 107 W C -2.240 174.350 176.519 0.119 0.000 1.253 107 W CA -1.556 55.876 57.345 0.145 0.000 1.183 107 W CB 1.272 30.812 29.460 0.133 0.000 1.424 107 W HN 0.334 nan 8.180 nan 0.000 0.566 108 K N 2.247 122.836 120.400 0.316 0.000 2.206 108 K HA 0.632 4.952 4.320 0.000 0.000 0.264 108 K C 0.248 177.031 176.600 0.305 0.000 0.967 108 K CA 0.169 56.572 56.287 0.194 0.000 0.844 108 K CB 1.086 33.662 32.500 0.126 0.000 1.099 108 K HN 1.354 nan 8.250 nan 0.000 0.441 109 G N 2.302 111.256 108.800 0.257 0.000 2.566 109 G HA2 -0.115 3.845 3.960 0.000 0.000 0.599 109 G HA3 -0.115 3.845 3.960 0.000 0.000 0.599 109 G C -1.555 173.584 174.900 0.398 0.000 1.292 109 G CA -0.858 44.402 45.100 0.266 0.000 0.922 109 G HN 0.507 nan 8.290 nan 0.000 0.514 110 E N 0.512 120.900 120.200 0.313 0.000 2.210 110 E HA 0.511 4.861 4.350 0.000 0.000 0.266 110 E C -2.432 174.325 176.600 0.261 0.000 0.883 110 E CA -1.590 55.034 56.400 0.373 0.000 0.761 110 E CB 1.719 31.598 29.700 0.298 0.000 1.156 110 E HN 0.321 nan 8.360 nan 0.000 0.412 111 P HA -0.062 nan 4.420 nan 0.000 0.261 111 P C -0.347 177.018 177.300 0.110 0.000 1.173 111 P CA 0.581 63.735 63.100 0.090 0.000 0.760 111 P CB 0.352 32.049 31.700 -0.004 0.000 0.783 112 R N 1.747 122.296 120.500 0.081 0.000 2.795 112 R HA 0.782 5.123 4.340 0.000 0.000 0.275 112 R C -0.721 175.622 176.300 0.072 0.000 0.981 112 R CA -1.277 54.870 56.100 0.080 0.000 0.917 112 R CB 1.431 31.779 30.300 0.080 0.000 1.202 112 R HN 0.262 nan 8.270 nan 0.000 0.469 113 A N 2.423 125.285 122.820 0.070 0.000 3.026 113 A HA 0.121 4.441 4.320 0.000 0.000 0.272 113 A C 0.472 178.089 177.584 0.056 0.000 1.782 113 A CA -0.323 51.760 52.037 0.077 0.000 1.451 113 A CB -0.361 18.673 19.000 0.057 0.000 1.081 113 A HN 0.829 nan 8.150 nan 0.000 0.611 114 K N -0.636 119.802 120.400 0.065 0.000 2.228 114 K HA -0.074 4.246 4.320 0.000 0.000 0.202 114 K C 1.507 178.133 176.600 0.043 0.000 1.051 114 K CA 1.605 57.919 56.287 0.045 0.000 0.960 114 K CB 0.060 32.586 32.500 0.043 0.000 0.743 114 K HN 0.889 nan 8.250 nan 0.000 0.458 115 H N -0.929 118.081 119.070 -0.100 0.000 2.326 115 H HA 0.147 4.704 4.556 0.000 0.000 0.272 115 H C -0.094 175.090 175.328 -0.239 0.000 0.949 115 H CA 0.049 55.971 56.048 -0.211 0.000 1.175 115 H CB 0.228 29.783 29.762 -0.345 0.000 1.462 115 H HN 0.009 nan 8.280 nan 0.000 0.514 116 H N 0.425 119.374 119.070 -0.202 0.000 2.690 116 H HA 0.052 4.608 4.556 0.000 0.000 0.365 116 H C 1.481 176.670 175.328 -0.232 0.000 1.142 116 H CA 0.570 56.444 56.048 -0.291 0.000 1.417 116 H CB 0.920 30.583 29.762 -0.165 0.000 1.446 116 H HN 0.280 nan 8.280 nan 0.000 0.599 117 M N 1.168 120.682 119.600 -0.143 0.000 2.149 117 M HA -0.106 4.375 4.480 0.000 0.000 0.261 117 M C 0.062 176.315 176.300 -0.078 0.000 1.064 117 M CA 1.858 57.077 55.300 -0.135 0.000 1.102 117 M CB 0.264 32.748 32.600 -0.192 0.000 1.369 117 M HN 0.670 nan 8.290 nan 0.000 0.408 118 M N -0.656 118.889 119.600 -0.090 0.000 2.490 118 M HA 0.409 4.889 4.480 0.000 0.000 0.286 118 M C -2.169 174.150 176.300 0.032 0.000 1.185 118 M CA -0.490 54.809 55.300 -0.001 0.000 0.912 118 M CB 1.922 34.556 32.600 0.056 0.000 1.744 118 M HN -0.066 nan 8.290 nan 0.000 0.494 119 L N 2.536 123.815 121.223 0.093 0.000 2.342 119 L HA 0.717 5.057 4.340 0.000 0.000 0.271 119 L C -0.883 176.038 176.870 0.084 0.000 1.008 119 L CA -0.653 54.220 54.840 0.055 0.000 0.818 119 L CB 2.160 44.176 42.059 -0.071 0.000 1.296 119 L HN 0.678 nan 8.230 nan 0.000 0.427 120 E N 1.326 121.515 120.200 -0.019 0.000 2.321 120 E HA 0.261 4.611 4.350 0.000 0.000 0.278 120 E C -1.938 174.514 176.600 -0.246 0.000 0.902 120 E CA -0.668 55.671 56.400 -0.103 0.000 0.758 120 E CB 2.187 31.765 29.700 -0.204 0.000 1.213 120 E HN 0.344 nan 8.360 nan 0.000 0.426 121 W N 4.510 125.778 121.300 -0.053 0.000 2.332 121 W HA 0.393 5.053 4.660 0.000 0.000 0.306 121 W C 0.218 176.643 176.519 -0.157 0.000 1.149 121 W CA -0.439 56.864 57.345 -0.069 0.000 1.271 121 W CB 0.290 29.725 29.460 -0.041 0.000 1.243 121 W HN 0.370 nan 8.180 nan 0.000 0.459 122 I N -1.060 119.521 120.570 0.019 0.000 2.797 122 I HA 0.552 4.722 4.170 0.000 0.000 0.307 122 I C -0.379 175.680 176.117 -0.096 0.000 1.033 122 I CA -1.574 59.661 61.300 -0.107 0.000 1.071 122 I CB 1.518 39.432 38.000 -0.144 0.000 1.255 122 I HN 0.276 nan 8.210 nan 0.000 0.445 123 H N 3.693 122.770 119.070 0.011 0.000 2.848 123 H HA 0.167 4.724 4.556 0.000 0.000 0.317 123 H C -1.836 173.466 175.328 -0.042 0.000 1.046 123 H CA -0.861 55.183 56.048 -0.007 0.000 1.470 123 H CB 0.522 30.278 29.762 -0.010 0.000 1.483 123 H HN 0.464 nan 8.280 nan 0.000 0.548 124 P HA -0.173 nan 4.420 nan 0.000 0.219 124 P C 0.633 177.786 177.300 -0.245 0.000 1.146 124 P CA 1.161 64.181 63.100 -0.132 0.000 0.808 124 P CB 0.316 31.876 31.700 -0.234 0.000 0.779 125 E N -0.487 119.630 120.200 -0.139 0.000 2.347 125 E HA -0.128 4.222 4.350 0.000 0.000 0.196 125 E C 1.585 178.286 176.600 0.170 0.000 1.008 125 E CA 0.736 57.118 56.400 -0.030 0.000 0.852 125 E CB -0.731 28.994 29.700 0.042 0.000 0.783 125 E HN 0.284 nan 8.360 nan 0.000 0.505 126 E N 0.162 120.452 120.200 0.151 0.000 2.478 126 E HA -0.008 4.342 4.350 0.000 0.000 0.194 126 E C 1.576 178.262 176.600 0.144 0.000 1.045 126 E CA -0.013 56.526 56.400 0.232 0.000 0.868 126 E CB 0.029 29.822 29.700 0.154 0.000 0.885 126 E HN 0.188 nan 8.360 nan 0.000 0.505 127 L N 2.342 123.618 121.223 0.088 0.000 2.021 127 L HA -0.254 4.086 4.340 0.000 0.000 0.215 127 L C 2.250 179.151 176.870 0.052 0.000 1.074 127 L CA 2.036 56.912 54.840 0.060 0.000 0.760 127 L CB -0.593 41.534 42.059 0.113 0.000 0.889 127 L HN 0.142 nan 8.230 nan 0.000 0.433 128 K N -2.078 118.344 120.400 0.038 0.000 2.211 128 K HA -0.204 4.116 4.320 0.000 0.000 0.204 128 K C 1.549 178.011 176.600 -0.230 0.000 1.047 128 K CA 2.057 58.258 56.287 -0.145 0.000 0.935 128 K CB -0.649 31.684 32.500 -0.279 0.000 0.728 128 K HN 0.482 nan 8.250 nan 0.000 0.452 129 H N -0.273 118.820 119.070 0.038 0.000 2.553 129 H HA 0.217 4.773 4.556 0.000 0.000 0.265 129 H C 0.312 175.638 175.328 -0.004 0.000 0.964 129 H CA -0.472 55.585 56.048 0.015 0.000 1.156 129 H CB 0.323 30.090 29.762 0.010 0.000 1.411 129 H HN -0.053 nan 8.280 nan 0.000 0.558 130 R N 1.370 121.907 120.500 0.062 0.000 2.560 130 R HA 0.070 4.410 4.340 0.000 0.000 0.270 130 R C 0.046 176.391 176.300 0.075 0.000 1.074 130 R CA -0.609 55.491 56.100 0.001 0.000 1.140 130 R CB 0.176 30.401 30.300 -0.126 0.000 1.073 130 R HN 0.175 nan 8.270 nan 0.000 0.527 131 N N 2.579 121.371 118.700 0.153 0.000 2.410 131 N HA 0.029 4.769 4.740 0.000 0.000 0.281 131 N C -0.388 175.259 175.510 0.228 0.000 1.241 131 N CA 0.092 53.257 53.050 0.192 0.000 0.998 131 N CB -0.459 38.161 38.487 0.222 0.000 1.376 131 N HN 0.441 nan 8.380 nan 0.000 0.490 132 I N -0.257 120.392 120.570 0.131 0.000 2.707 132 I HA 0.702 4.872 4.170 0.000 0.000 0.309 132 I C -2.347 173.814 176.117 0.074 0.000 1.001 132 I CA -2.852 58.513 61.300 0.108 0.000 1.129 132 I CB 1.620 39.662 38.000 0.070 0.000 1.308 132 I HN 0.119 nan 8.210 nan 0.000 0.466 133 P HA 0.017 nan 4.420 nan 0.000 0.266 133 P C 0.402 177.731 177.300 0.050 0.000 1.195 133 P CA 0.073 63.200 63.100 0.045 0.000 0.768 133 P CB 0.617 32.345 31.700 0.047 0.000 0.838 134 E N 2.854 123.077 120.200 0.038 0.000 2.114 134 E HA -0.305 4.045 4.350 0.000 0.000 0.199 134 E C 1.696 178.328 176.600 0.053 0.000 1.008 134 E CA 1.757 58.184 56.400 0.044 0.000 0.810 134 E CB -0.289 29.435 29.700 0.041 0.000 0.739 134 E HN 0.513 nan 8.360 nan 0.000 0.456 135 A N 0.922 123.754 122.820 0.021 0.000 1.930 135 A HA -0.192 4.128 4.320 0.000 0.000 0.217 135 A C 1.803 179.450 177.584 0.104 0.000 1.175 135 A CA 1.593 53.584 52.037 -0.077 0.000 0.627 135 A CB -0.630 18.073 19.000 -0.495 0.000 0.815 135 A HN 0.370 nan 8.150 nan 0.000 0.443 136 N N -0.991 117.789 118.700 0.133 0.000 2.188 136 N HA -0.149 4.591 4.740 0.000 0.000 0.184 136 N C 2.028 177.662 175.510 0.207 0.000 1.018 136 N CA 0.981 54.184 53.050 0.255 0.000 0.858 136 N CB -0.152 38.458 38.487 0.204 0.000 0.989 136 N HN 0.513 nan 8.380 nan 0.000 0.426 137 R N 1.994 122.574 120.500 0.133 0.000 2.105 137 R HA -0.092 4.248 4.340 0.000 0.000 0.239 137 R C 1.646 178.009 176.300 0.104 0.000 1.135 137 R CA 1.411 57.566 56.100 0.092 0.000 0.967 137 R CB 0.107 30.439 30.300 0.052 0.000 0.861 137 R HN 0.137 nan 8.270 nan 0.000 0.442 138 K N 0.241 120.720 120.400 0.133 0.000 2.283 138 K HA -0.083 4.237 4.320 0.000 0.000 0.202 138 K C 1.630 178.360 176.600 0.216 0.000 1.048 138 K CA 1.349 57.715 56.287 0.132 0.000 0.948 138 K CB 0.013 32.593 32.500 0.132 0.000 0.742 138 K HN 0.461 nan 8.250 nan 0.000 0.458 139 I N -2.545 118.181 120.570 0.261 0.000 3.941 139 I HA 0.081 4.251 4.170 0.000 0.000 0.335 139 I C 1.269 177.498 176.117 0.187 0.000 1.402 139 I CA -0.191 61.263 61.300 0.257 0.000 1.112 139 I CB 0.190 38.320 38.000 0.217 0.000 1.043 139 I HN -0.147 nan 8.210 nan 0.000 0.395 140 L N 2.616 123.967 121.223 0.215 0.000 2.083 140 L HA -0.203 4.137 4.340 0.000 0.000 0.209 140 L C 2.949 179.839 176.870 0.033 0.000 1.083 140 L CA 2.106 57.018 54.840 0.121 0.000 0.752 140 L CB -0.977 41.092 42.059 0.017 0.000 0.899 140 L HN 0.574 nan 8.230 nan 0.000 0.433 141 H N -0.763 118.223 119.070 -0.141 0.000 2.352 141 H HA -0.178 4.378 4.556 0.000 0.000 0.299 141 H C 1.884 177.203 175.328 -0.014 0.000 1.097 141 H CA 1.800 57.764 56.048 -0.140 0.000 1.311 141 H CB -0.627 29.070 29.762 -0.108 0.000 1.377 141 H HN 0.349 nan 8.280 nan 0.000 0.504 142 K N 0.320 120.333 120.400 -0.644 0.000 2.103 142 K HA 0.039 4.359 4.320 0.000 0.000 0.204 142 K C 2.602 179.091 176.600 -0.184 0.000 1.052 142 K CA 1.169 57.195 56.287 -0.435 0.000 0.945 142 K CB 0.091 32.316 32.500 -0.458 0.000 0.722 142 K HN 0.217 nan 8.250 nan 0.000 0.443 143 I N 0.125 120.626 120.570 -0.115 0.000 2.179 143 I HA -0.301 3.869 4.170 0.000 0.000 0.242 143 I C 1.951 178.046 176.117 -0.037 0.000 1.088 143 I CA 1.281 62.522 61.300 -0.099 0.000 1.357 143 I CB -0.277 37.736 38.000 0.021 0.000 1.051 143 I HN 0.094 nan 8.210 nan 0.000 0.409 144 Y N 1.026 121.243 120.300 -0.138 0.000 2.097 144 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 144 Y C 2.616 178.444 175.900 -0.119 0.000 1.152 144 Y CA 1.449 59.482 58.100 -0.111 0.000 1.136 144 Y CB -0.751 37.681 38.460 -0.048 0.000 0.975 144 Y HN 0.079 nan 8.280 nan 0.000 0.498 145 K N -0.072 120.363 120.400 0.060 0.000 2.103 145 K HA -0.189 4.131 4.320 0.000 0.000 0.207 145 K C 2.133 178.708 176.600 -0.043 0.000 1.048 145 K CA 1.279 57.565 56.287 -0.002 0.000 0.930 145 K CB -0.261 32.225 32.500 -0.024 0.000 0.716 145 K HN 0.288 nan 8.250 nan 0.000 0.444 146 A N 0.339 123.116 122.820 -0.073 0.000 2.067 146 A HA -0.033 4.287 4.320 0.000 0.000 0.217 146 A C 1.697 179.209 177.584 -0.120 0.000 1.156 146 A CA 0.682 52.686 52.037 -0.055 0.000 0.683 146 A CB -0.068 18.936 19.000 0.007 0.000 0.808 146 A HN 0.231 nan 8.150 nan 0.000 0.455 147 L N -1.205 119.869 121.223 -0.248 0.000 2.509 147 L HA 0.236 4.576 4.340 0.000 0.000 0.222 147 L C 1.601 178.368 176.870 -0.171 0.000 1.123 147 L CA 1.107 55.756 54.840 -0.318 0.000 0.856 147 L CB -0.729 41.050 42.059 -0.467 0.000 0.985 147 L HN 0.652 nan 8.230 nan 0.000 0.456 148 G N -0.450 108.286 108.800 -0.106 0.000 2.165 148 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 148 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 148 G C 0.123 174.992 174.900 -0.051 0.000 1.035 148 G CA 0.330 45.394 45.100 -0.060 0.000 0.744 148 G HN 0.276 nan 8.290 nan 0.000 0.501 149 L N -1.224 119.970 121.223 -0.048 0.000 2.335 149 L HA 0.857 5.197 4.340 0.000 0.000 0.268 149 L C 0.930 177.838 176.870 0.063 0.000 1.016 149 L CA -0.808 54.020 54.840 -0.020 0.000 0.805 149 L CB 0.990 42.981 42.059 -0.114 0.000 1.311 149 L HN 0.421 nan 8.230 nan 0.000 0.456 150 E N 0.000 120.253 120.200 0.089 0.000 2.725 150 E HA 0.000 4.350 4.350 0.000 0.000 0.291 150 E CA 0.000 56.461 56.400 0.101 0.000 0.976 150 E CB 0.000 29.796 29.700 0.160 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440