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 2ofc_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYKITVRVYQ TNPNAFFHPV EKTVWKYANG GTWTITDDQH VLTMGGSGTS DATA SEQUENCE GTLRFHADNG ESFTATFGVH NYKRWCDIVT NLAADETGMV INQQYYSQKN DATA SEQUENCE REEARERQLS NYEVKNAKGR NFEIVYTEAE GNDLHANLII G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.594 174.700 -0.176 0.000 1.109 1 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 2 Y N 0.370 120.674 120.300 0.007 0.000 2.446 2 Y HA 0.771 5.323 4.550 0.004 0.000 0.345 2 Y C 0.278 176.155 175.900 -0.039 0.000 0.984 2 Y CA -0.795 57.306 58.100 0.002 0.000 1.058 2 Y CB 2.305 40.778 38.460 0.021 0.000 1.220 2 Y HN 0.852 nan 8.280 nan 0.000 0.455 3 K N 3.746 124.199 120.400 0.088 0.000 2.324 3 K HA 0.710 5.032 4.320 0.004 0.000 0.253 3 K C -1.768 174.811 176.600 -0.035 0.000 0.932 3 K CA -0.510 55.768 56.287 -0.016 0.000 0.799 3 K CB 1.230 33.700 32.500 -0.051 0.000 1.154 3 K HN 0.729 nan 8.250 nan 0.000 0.425 4 I N 2.915 123.421 120.570 -0.108 0.000 2.447 4 I HA 0.200 4.372 4.170 0.004 0.000 0.287 4 I C -0.687 175.307 176.117 -0.205 0.000 1.023 4 I CA -0.719 60.507 61.300 -0.123 0.000 1.083 4 I CB 2.288 40.252 38.000 -0.060 0.000 1.245 4 I HN 0.514 nan 8.210 nan 0.000 0.434 5 T N 5.767 120.166 114.554 -0.258 0.000 2.758 5 T HA 0.475 4.827 4.350 0.004 0.000 0.285 5 T C -0.202 174.431 174.700 -0.112 0.000 0.981 5 T CA -0.426 61.575 62.100 -0.165 0.000 0.965 5 T CB 1.528 70.285 68.868 -0.184 0.000 0.927 5 T HN 0.167 nan 8.240 nan 0.000 0.448 6 V N 4.993 124.866 119.914 -0.067 0.000 2.417 6 V HA 0.493 4.615 4.120 0.004 0.000 0.291 6 V C 0.157 176.286 176.094 0.059 0.000 1.024 6 V CA -0.959 61.293 62.300 -0.080 0.000 0.861 6 V CB 1.525 33.199 31.823 -0.248 0.000 0.985 6 V HN 0.718 nan 8.190 nan 0.000 0.436 7 R N 3.055 123.608 120.500 0.087 0.000 2.338 7 R HA 0.683 5.025 4.340 0.004 0.000 0.317 7 R C -1.161 175.189 176.300 0.084 0.000 0.968 7 R CA -0.585 55.557 56.100 0.069 0.000 0.849 7 R CB 2.100 32.465 30.300 0.109 0.000 1.128 7 R HN 0.548 nan 8.270 nan 0.000 0.448 8 V N 4.584 124.495 119.914 -0.004 0.000 2.370 8 V HA 0.266 4.388 4.120 0.004 0.000 0.279 8 V C -0.856 175.144 176.094 -0.156 0.000 1.029 8 V CA -0.655 61.655 62.300 0.017 0.000 0.870 8 V CB 0.725 32.600 31.823 0.087 0.000 0.984 8 V HN 0.600 nan 8.190 nan 0.000 0.451 9 Y N 3.257 123.559 120.300 0.003 0.000 2.342 9 Y HA 0.474 5.026 4.550 0.003 0.000 0.338 9 Y C 0.538 176.422 175.900 -0.026 0.000 0.965 9 Y CA -0.505 57.596 58.100 0.002 0.000 1.159 9 Y CB 1.424 39.879 38.460 -0.008 0.000 1.157 9 Y HN 0.552 nan 8.280 nan 0.000 0.486 10 Q N 1.725 121.589 119.800 0.106 0.000 2.347 10 Q HA 0.240 4.583 4.340 0.004 0.000 0.262 10 Q C 0.430 176.494 176.000 0.108 0.000 0.980 10 Q CA -0.297 55.556 55.803 0.084 0.000 0.867 10 Q CB 1.609 30.410 28.738 0.105 0.000 1.242 10 Q HN 0.872 nan 8.270 nan 0.000 0.453 11 T N -1.628 112.963 114.554 0.062 0.000 3.023 11 T HA 0.090 4.442 4.350 0.004 0.000 0.253 11 T C 0.374 175.100 174.700 0.042 0.000 1.038 11 T CA -0.139 61.991 62.100 0.051 0.000 0.962 11 T CB 0.260 69.131 68.868 0.005 0.000 1.018 11 T HN 0.267 nan 8.240 nan 0.000 0.521 12 N N 2.014 120.747 118.700 0.054 0.000 2.524 12 N HA 0.406 5.148 4.740 0.004 0.000 0.261 12 N C -2.595 172.974 175.510 0.098 0.000 0.998 12 N CA -2.192 50.889 53.050 0.052 0.000 0.915 12 N CB 2.134 40.632 38.487 0.017 0.000 1.187 12 N HN -0.072 nan 8.380 nan 0.000 0.507 13 P HA -0.025 nan 4.420 nan 0.000 0.236 13 P C 0.579 177.932 177.300 0.089 0.000 1.172 13 P CA 0.596 63.756 63.100 0.101 0.000 0.759 13 P CB 0.072 31.812 31.700 0.068 0.000 0.843 14 N N -0.374 118.371 118.700 0.075 0.000 2.521 14 N HA 0.094 4.837 4.740 0.004 0.000 0.188 14 N C 0.200 175.753 175.510 0.070 0.000 1.146 14 N CA 0.125 53.211 53.050 0.060 0.000 0.893 14 N CB -0.140 38.371 38.487 0.039 0.000 0.975 14 N HN 0.011 nan 8.380 nan 0.000 0.451 15 A N -0.902 121.986 122.820 0.113 0.000 2.610 15 A HA 0.680 5.003 4.320 0.004 0.000 0.291 15 A C -2.101 175.615 177.584 0.220 0.000 1.086 15 A CA -0.838 51.253 52.037 0.091 0.000 0.677 15 A CB 0.885 19.904 19.000 0.032 0.000 1.278 15 A HN 0.148 nan 8.150 nan 0.000 0.414 16 F N 0.681 120.615 119.950 -0.026 0.000 2.579 16 F HA 0.735 5.264 4.527 0.003 0.000 0.325 16 F C -1.710 174.137 175.800 0.078 0.000 1.162 16 F CA -0.992 57.071 58.000 0.105 0.000 0.946 16 F CB 1.119 40.183 39.000 0.107 0.000 1.211 16 F HN 0.452 nan 8.300 nan 0.000 0.447 17 F N 5.382 125.168 119.950 -0.274 0.000 2.399 17 F HA 0.520 5.049 4.527 0.004 0.000 0.328 17 F C 0.247 175.961 175.800 -0.144 0.000 1.084 17 F CA -0.326 57.624 58.000 -0.083 0.000 1.053 17 F CB 1.175 40.222 39.000 0.079 0.000 1.209 17 F HN 0.488 nan 8.300 nan 0.000 0.502 18 H N -0.054 119.155 119.070 0.233 0.000 3.012 18 H HA 0.438 4.996 4.556 0.004 0.000 0.367 18 H C -3.358 171.963 175.328 -0.013 0.000 1.211 18 H CA -2.764 53.378 56.048 0.157 0.000 1.139 18 H CB 1.437 31.276 29.762 0.128 0.000 1.838 18 H HN 0.205 nan 8.280 nan 0.000 0.550 19 P HA 0.025 nan 4.420 nan 0.000 0.276 19 P C 0.868 177.928 177.300 -0.399 0.000 1.235 19 P CA -0.269 62.332 63.100 -0.833 0.000 0.772 19 P CB 1.687 32.882 31.700 -0.843 0.000 0.871 20 V N -0.631 119.023 119.914 -0.433 0.000 3.432 20 V HA 0.443 4.565 4.120 0.004 0.000 0.298 20 V C 0.273 176.229 176.094 -0.229 0.000 1.464 20 V CA 0.210 62.365 62.300 -0.243 0.000 1.046 20 V CB -0.331 31.362 31.823 -0.216 0.000 0.887 20 V HN 0.523 nan 8.190 nan 0.000 0.441 21 E N 1.518 121.530 120.200 -0.314 0.000 2.400 21 E HA 0.497 4.849 4.350 0.004 0.000 0.285 21 E C -1.711 174.687 176.600 -0.338 0.000 1.005 21 E CA -0.607 55.649 56.400 -0.241 0.000 0.816 21 E CB 2.019 31.617 29.700 -0.170 0.000 1.220 21 E HN 0.547 nan 8.360 nan 0.000 0.426 22 K N 1.373 121.611 120.400 -0.270 0.000 2.637 22 K HA 0.452 4.775 4.320 0.004 0.000 0.248 22 K C -1.171 175.417 176.600 -0.021 0.000 0.971 22 K CA -0.736 55.311 56.287 -0.400 0.000 0.858 22 K CB 1.685 33.711 32.500 -0.790 0.000 1.170 22 K HN 0.421 nan 8.250 nan 0.000 0.443 23 T N -1.024 113.639 114.554 0.181 0.000 2.932 23 T HA 0.651 5.004 4.350 0.004 0.000 0.289 23 T C -0.466 174.504 174.700 0.449 0.000 1.039 23 T CA -0.795 61.476 62.100 0.286 0.000 1.024 23 T CB 1.681 70.674 68.868 0.209 0.000 1.090 23 T HN 0.294 nan 8.240 nan 0.000 0.496 24 V N 2.212 122.309 119.914 0.307 0.000 2.577 24 V HA 0.404 4.526 4.120 0.004 0.000 0.303 24 V C -0.462 175.770 176.094 0.230 0.000 1.042 24 V CA -1.210 61.227 62.300 0.228 0.000 0.872 24 V CB 1.713 33.596 31.823 0.101 0.000 0.998 24 V HN 0.985 nan 8.190 nan 0.000 0.423 25 W N 5.182 126.497 121.300 0.026 0.000 2.161 25 W HA 0.231 4.893 4.660 0.004 0.000 0.344 25 W C 1.124 177.568 176.519 -0.125 0.000 1.262 25 W CA -0.492 56.802 57.345 -0.085 0.000 1.270 25 W CB 1.209 30.569 29.460 -0.167 0.000 1.126 25 W HN 0.829 nan 8.180 nan 0.000 0.598 26 K N 2.416 122.076 120.400 -1.234 0.000 2.418 26 K HA -0.077 4.246 4.320 0.004 0.000 0.195 26 K C 0.070 176.367 176.600 -0.506 0.000 1.035 26 K CA 0.364 56.156 56.287 -0.825 0.000 1.003 26 K CB -0.276 31.683 32.500 -0.902 0.000 0.793 26 K HN 0.173 nan 8.250 nan 0.000 0.494 27 Y N 1.188 121.056 120.300 -0.720 0.000 2.335 27 Y HA 0.229 4.782 4.550 0.004 0.000 0.348 27 Y C 1.286 177.103 175.900 -0.138 0.000 1.280 27 Y CA -0.666 57.253 58.100 -0.303 0.000 1.504 27 Y CB 0.125 38.507 38.460 -0.131 0.000 1.366 27 Y HN 0.270 nan 8.280 nan 0.000 0.621 28 A N 1.840 124.713 122.820 0.089 0.000 2.822 28 A HA -0.310 4.012 4.320 0.004 0.000 0.287 28 A C 0.780 178.385 177.584 0.035 0.000 1.479 28 A CA 0.860 52.935 52.037 0.063 0.000 0.779 28 A CB -2.291 16.771 19.000 0.104 0.000 1.022 28 A HN 0.908 nan 8.150 nan 0.000 0.532 29 N N -3.052 115.649 118.700 0.002 0.000 2.741 29 N HA -0.137 4.605 4.740 0.004 0.000 0.251 29 N C 1.615 177.111 175.510 -0.024 0.000 1.112 29 N CA 2.393 55.435 53.050 -0.014 0.000 0.750 29 N CB -1.588 36.899 38.487 -0.000 0.000 1.119 29 N HN 2.630 nan 8.380 nan 0.000 0.561 30 G N -1.337 107.440 108.800 -0.039 0.000 2.547 30 G HA2 0.219 4.181 3.960 0.004 0.000 0.271 30 G HA3 0.219 4.181 3.960 0.004 0.000 0.271 30 G C 0.371 175.254 174.900 -0.028 0.000 1.209 30 G CA 0.724 45.794 45.100 -0.050 0.000 0.959 30 G HN 1.480 nan 8.290 nan 0.000 0.563 31 G N -3.220 105.558 108.800 -0.038 0.000 2.333 31 G HA2 0.756 4.718 3.960 0.004 0.000 0.288 31 G HA3 0.756 4.718 3.960 0.004 0.000 0.288 31 G C -0.439 174.423 174.900 -0.063 0.000 1.286 31 G CA 0.945 46.008 45.100 -0.061 0.000 0.865 31 G HN 2.876 nan 8.290 nan 0.000 0.506 32 T N -3.051 111.434 114.554 -0.114 0.000 2.982 32 T HA 0.586 4.938 4.350 0.004 0.000 0.321 32 T C -1.759 172.873 174.700 -0.113 0.000 1.229 32 T CA -0.507 61.564 62.100 -0.048 0.000 1.044 32 T CB 1.636 70.499 68.868 -0.009 0.000 1.184 32 T HN 0.744 nan 8.240 nan 0.000 0.477 33 W N 2.307 123.622 121.300 0.025 0.000 2.433 33 W HA 0.608 5.271 4.660 0.005 0.000 0.315 33 W C 0.679 177.215 176.519 0.028 0.000 1.087 33 W CA -0.195 57.166 57.345 0.028 0.000 1.205 33 W CB 2.105 31.585 29.460 0.034 0.000 1.288 33 W HN 1.104 nan 8.180 nan 0.000 0.504 34 T N -0.134 114.605 114.554 0.308 0.000 2.804 34 T HA 0.766 5.118 4.350 0.004 0.000 0.290 34 T C -0.999 173.792 174.700 0.151 0.000 1.099 34 T CA -0.929 61.278 62.100 0.178 0.000 1.011 34 T CB 1.534 70.460 68.868 0.095 0.000 1.291 34 T HN 0.242 nan 8.240 nan 0.000 0.523 35 I N 0.942 121.545 120.570 0.055 0.000 2.466 35 I HA 0.523 4.695 4.170 0.004 0.000 0.289 35 I C -0.748 175.355 176.117 -0.023 0.000 1.026 35 I CA -0.706 60.574 61.300 -0.033 0.000 1.078 35 I CB 2.461 40.402 38.000 -0.098 0.000 1.249 35 I HN 0.721 nan 8.210 nan 0.000 0.429 36 T N 3.139 117.674 114.554 -0.032 0.000 2.879 36 T HA 0.250 4.602 4.350 0.004 0.000 0.290 36 T C -0.658 174.026 174.700 -0.026 0.000 0.993 36 T CA -0.501 61.589 62.100 -0.016 0.000 0.975 36 T CB 1.268 70.139 68.868 0.005 0.000 0.981 36 T HN 0.630 nan 8.240 nan 0.000 0.439 37 D N 2.494 122.881 120.400 -0.023 0.000 2.708 37 D HA -0.145 4.497 4.640 0.004 0.000 0.236 37 D C 0.366 176.641 176.300 -0.041 0.000 1.146 37 D CA 1.248 55.236 54.000 -0.021 0.000 0.662 37 D CB -1.021 39.776 40.800 -0.004 0.000 1.059 37 D HN 0.819 nan 8.370 nan 0.000 0.428 38 D N -1.660 118.698 120.400 -0.069 0.000 3.046 38 D HA -0.208 4.434 4.640 0.004 0.000 0.210 38 D C 0.070 176.272 176.300 -0.164 0.000 1.124 38 D CA 1.280 55.217 54.000 -0.105 0.000 0.986 38 D CB -0.990 39.775 40.800 -0.057 0.000 1.118 38 D HN 0.604 nan 8.370 nan 0.000 0.416 39 Q N -0.109 119.608 119.800 -0.139 0.000 2.230 39 Q HA 0.379 4.721 4.340 0.004 0.000 0.253 39 Q C 0.007 175.903 176.000 -0.173 0.000 0.919 39 Q CA -0.506 55.233 55.803 -0.108 0.000 0.908 39 Q CB 1.474 30.205 28.738 -0.011 0.000 1.245 39 Q HN 0.267 nan 8.270 nan 0.000 0.437 40 H N 1.286 120.389 119.070 0.055 0.000 2.668 40 H HA 0.250 4.808 4.556 0.004 0.000 0.303 40 H C -0.785 174.671 175.328 0.214 0.000 1.074 40 H CA -0.142 55.983 56.048 0.130 0.000 1.406 40 H CB 0.766 30.548 29.762 0.033 0.000 1.442 40 H HN 0.258 nan 8.280 nan 0.000 0.482 41 V N 5.936 126.046 119.914 0.325 0.000 2.378 41 V HA 0.091 4.213 4.120 0.004 0.000 0.288 41 V C -0.139 175.961 176.094 0.010 0.000 1.016 41 V CA -0.772 61.600 62.300 0.120 0.000 0.840 41 V CB 1.862 33.711 31.823 0.044 0.000 0.994 41 V HN 0.409 nan 8.190 nan 0.000 0.431 42 L N 5.445 126.461 121.223 -0.346 0.000 2.272 42 L HA 0.718 5.061 4.340 0.004 0.000 0.289 42 L C 0.131 176.780 176.870 -0.369 0.000 1.032 42 L CA 0.693 55.078 54.840 -0.759 0.000 0.810 42 L CB 1.664 42.919 42.059 -1.341 0.000 1.205 42 L HN 0.693 nan 8.230 nan 0.000 0.422 43 T N 6.497 120.887 114.554 -0.272 0.000 2.823 43 T HA 0.666 5.018 4.350 0.004 0.000 0.279 43 T C -0.270 174.360 174.700 -0.117 0.000 0.998 43 T CA -0.352 61.667 62.100 -0.135 0.000 0.994 43 T CB 1.162 69.984 68.868 -0.077 0.000 0.960 43 T HN 0.561 nan 8.240 nan 0.000 0.448 44 M N 1.172 120.752 119.600 -0.033 0.000 2.530 44 M HA 0.453 4.935 4.480 0.004 0.000 0.307 44 M C 1.442 177.781 176.300 0.065 0.000 1.161 44 M CA -0.868 54.438 55.300 0.010 0.000 0.903 44 M CB 2.021 34.645 32.600 0.041 0.000 1.711 44 M HN 0.759 nan 8.290 nan 0.000 0.451 45 G N 0.696 109.529 108.800 0.056 0.000 2.509 45 G HA2 0.380 4.342 3.960 0.004 0.000 0.218 45 G HA3 0.380 4.342 3.960 0.004 0.000 0.218 45 G C 0.455 175.422 174.900 0.112 0.000 1.124 45 G CA 0.715 45.852 45.100 0.061 0.000 0.776 45 G HN 0.906 nan 8.290 nan 0.000 0.547 46 G N -1.392 107.517 108.800 0.182 0.000 2.340 46 G HA2 0.395 4.357 3.960 0.004 0.000 0.299 46 G HA3 0.395 4.357 3.960 0.004 0.000 0.299 46 G C -0.914 174.137 174.900 0.252 0.000 1.291 46 G CA 0.193 45.460 45.100 0.278 0.000 0.841 46 G HN 0.387 nan 8.290 nan 0.000 0.500 47 S N -1.057 114.753 115.700 0.184 0.000 2.562 47 S HA 0.497 4.969 4.470 0.004 0.000 0.281 47 S C 1.349 175.927 174.600 -0.037 0.000 1.333 47 S CA 1.616 59.735 58.200 -0.134 0.000 1.052 47 S CB 0.529 63.492 63.200 -0.395 0.000 0.884 47 S HN 2.577 nan 8.310 nan 0.000 0.506 48 G N 2.051 110.871 108.800 0.035 0.000 2.175 48 G HA2 -0.131 3.831 3.960 0.004 0.000 0.182 48 G HA3 -0.131 3.831 3.960 0.004 0.000 0.182 48 G C 0.156 175.303 174.900 0.412 0.000 1.003 48 G CA 0.185 45.415 45.100 0.217 0.000 0.666 48 G HN 0.996 nan 8.290 nan 0.000 0.506 49 T N -0.654 114.110 114.554 0.351 0.000 2.645 49 T HA 0.899 5.252 4.350 0.004 0.000 0.273 49 T C -0.142 174.810 174.700 0.420 0.000 0.960 49 T CA 1.100 63.442 62.100 0.403 0.000 1.051 49 T CB 1.769 70.782 68.868 0.243 0.000 1.366 49 T HN 1.698 nan 8.240 nan 0.000 0.536 50 S N -1.316 114.598 115.700 0.356 0.000 2.643 50 S HA 0.747 5.219 4.470 0.004 0.000 0.266 50 S C -0.723 173.995 174.600 0.197 0.000 1.130 50 S CA -0.414 57.922 58.200 0.226 0.000 0.817 50 S CB 1.029 64.435 63.200 0.343 0.000 1.107 50 S HN 1.264 nan 8.310 nan 0.000 0.471 51 G N -0.174 108.722 108.800 0.160 0.000 2.706 51 G HA2 0.638 4.601 3.960 0.004 0.000 0.297 51 G HA3 0.638 4.601 3.960 0.004 0.000 0.297 51 G C -1.454 173.774 174.900 0.546 0.000 1.403 51 G CA -0.587 44.740 45.100 0.377 0.000 0.954 51 G HN 0.769 nan 8.290 nan 0.000 0.500 52 T N 1.520 116.378 114.554 0.506 0.000 2.807 52 T HA 0.546 4.898 4.350 0.004 0.000 0.279 52 T C -0.093 174.656 174.700 0.080 0.000 0.993 52 T CA -0.279 61.995 62.100 0.290 0.000 0.970 52 T CB 1.165 70.153 68.868 0.200 0.000 0.950 52 T HN 0.317 nan 8.240 nan 0.000 0.441 53 L N 3.223 124.428 121.223 -0.030 0.000 2.282 53 L HA 0.590 4.933 4.340 0.004 0.000 0.288 53 L C 0.403 177.107 176.870 -0.277 0.000 1.033 53 L CA -0.838 53.787 54.840 -0.358 0.000 0.807 53 L CB 1.371 43.198 42.059 -0.387 0.000 1.209 53 L HN 0.393 nan 8.230 nan 0.000 0.423 54 R N 2.615 122.863 120.500 -0.420 0.000 2.346 54 R HA 0.612 4.955 4.340 0.004 0.000 0.311 54 R C -1.503 174.431 176.300 -0.611 0.000 0.983 54 R CA -0.395 55.481 56.100 -0.374 0.000 0.880 54 R CB 1.031 31.193 30.300 -0.231 0.000 1.100 54 R HN 0.320 nan 8.270 nan 0.000 0.453 55 F N 1.753 121.326 119.950 -0.629 0.000 2.522 55 F HA 0.388 4.917 4.527 0.003 0.000 0.324 55 F C -0.106 175.568 175.800 -0.210 0.000 1.077 55 F CA -0.603 57.094 58.000 -0.505 0.000 0.944 55 F CB 1.891 40.426 39.000 -0.775 0.000 1.175 55 F HN 0.576 nan 8.300 nan 0.000 0.468 56 H N 0.664 119.692 119.070 -0.070 0.000 2.806 56 H HA 0.801 5.358 4.556 0.003 0.000 0.367 56 H C -1.444 173.749 175.328 -0.226 0.000 1.136 56 H CA -0.655 55.334 56.048 -0.098 0.000 1.178 56 H CB 1.649 31.277 29.762 -0.224 0.000 1.718 56 H HN 0.806 nan 8.280 nan 0.000 0.540 57 A N 2.276 124.729 122.820 -0.611 0.000 2.337 57 A HA 0.267 4.589 4.320 0.004 0.000 0.331 57 A C 0.393 177.822 177.584 -0.258 0.000 1.137 57 A CA -0.249 51.427 52.037 -0.602 0.000 0.807 57 A CB 0.674 18.929 19.000 -1.241 0.000 1.250 57 A HN 0.955 nan 8.150 nan 0.000 0.468 58 D N 0.776 121.173 120.400 -0.006 0.000 2.350 58 D HA -0.167 4.475 4.640 0.004 0.000 0.216 58 D C 0.709 177.014 176.300 0.008 0.000 0.968 58 D CA 1.220 55.273 54.000 0.087 0.000 0.894 58 D CB -0.236 40.639 40.800 0.125 0.000 0.909 58 D HN 0.528 nan 8.370 nan 0.000 0.520 59 N N -0.182 118.469 118.700 -0.081 0.000 2.461 59 N HA 0.065 4.808 4.740 0.004 0.000 0.188 59 N C 1.565 177.029 175.510 -0.077 0.000 1.134 59 N CA 0.789 53.801 53.050 -0.062 0.000 0.878 59 N CB 0.120 38.570 38.487 -0.060 0.000 0.972 59 N HN 0.332 nan 8.380 nan 0.000 0.456 60 G N -0.617 108.088 108.800 -0.158 0.000 2.232 60 G HA2 -0.267 3.696 3.960 0.004 0.000 0.226 60 G HA3 -0.267 3.696 3.960 0.004 0.000 0.226 60 G C -0.314 174.448 174.900 -0.230 0.000 0.996 60 G CA -0.001 45.007 45.100 -0.154 0.000 0.626 60 G HN 0.477 nan 8.290 nan 0.000 0.509 61 E N 1.059 121.142 120.200 -0.195 0.000 2.398 61 E HA 0.496 4.848 4.350 0.004 0.000 0.263 61 E C 0.486 177.094 176.600 0.015 0.000 1.046 61 E CA 0.779 57.186 56.400 0.012 0.000 0.908 61 E CB 0.970 30.808 29.700 0.230 0.000 0.963 61 E HN 0.743 nan 8.360 nan 0.000 0.431 62 S N 1.480 117.304 115.700 0.206 0.000 2.588 62 S HA 0.734 5.206 4.470 0.004 0.000 0.269 62 S C -1.149 173.572 174.600 0.201 0.000 1.157 62 S CA -1.067 57.262 58.200 0.215 0.000 0.824 62 S CB 1.042 64.304 63.200 0.103 0.000 1.126 62 S HN 0.527 nan 8.310 nan 0.000 0.464 63 F N -1.535 118.376 119.950 -0.065 0.000 2.741 63 F HA 0.827 5.355 4.527 0.003 0.000 0.311 63 F C -0.839 174.917 175.800 -0.073 0.000 1.149 63 F CA -0.504 57.360 58.000 -0.226 0.000 0.930 63 F CB 1.034 39.615 39.000 -0.698 0.000 1.312 63 F HN 0.836 nan 8.300 nan 0.000 0.450 64 T N -0.029 114.543 114.554 0.031 0.000 2.855 64 T HA 0.870 5.222 4.350 0.004 0.000 0.281 64 T C -0.721 174.086 174.700 0.178 0.000 1.007 64 T CA -0.339 61.773 62.100 0.021 0.000 1.009 64 T CB 1.529 70.429 68.868 0.053 0.000 0.983 64 T HN 1.436 nan 8.240 nan 0.000 0.455 65 A N 2.465 125.369 122.820 0.138 0.000 2.311 65 A HA 0.685 5.007 4.320 0.004 0.000 0.306 65 A C 0.049 177.544 177.584 -0.149 0.000 1.189 65 A CA -0.775 51.279 52.037 0.028 0.000 0.791 65 A CB 0.864 20.001 19.000 0.228 0.000 1.172 65 A HN 0.851 nan 8.150 nan 0.000 0.481 66 T N 2.354 116.662 114.554 -0.409 0.000 2.823 66 T HA 0.700 5.052 4.350 0.004 0.000 0.279 66 T C -0.999 173.125 174.700 -0.960 0.000 0.998 66 T CA 0.083 61.919 62.100 -0.440 0.000 0.994 66 T CB 0.413 69.059 68.868 -0.370 0.000 0.960 66 T HN 0.354 nan 8.240 nan 0.000 0.448 67 F N 0.982 120.670 119.950 -0.436 0.000 2.556 67 F HA 0.789 5.319 4.527 0.004 0.000 0.314 67 F C 0.702 176.093 175.800 -0.682 0.000 1.106 67 F CA -0.567 57.148 58.000 -0.474 0.000 0.911 67 F CB 2.422 41.363 39.000 -0.098 0.000 1.190 67 F HN 0.848 nan 8.300 nan 0.000 0.448 68 G N 0.575 108.910 108.800 -0.775 0.000 2.561 68 G HA2 0.601 4.563 3.960 0.004 0.000 0.310 68 G HA3 0.601 4.563 3.960 0.004 0.000 0.310 68 G C -2.374 172.380 174.900 -0.243 0.000 1.292 68 G CA -0.734 44.081 45.100 -0.476 0.000 0.811 68 G HN 0.467 nan 8.290 nan 0.000 0.482 69 V N 0.557 120.512 119.914 0.069 0.000 2.577 69 V HA 0.595 4.717 4.120 0.004 0.000 0.303 69 V C -1.155 175.057 176.094 0.196 0.000 1.042 69 V CA -0.646 61.654 62.300 -0.001 0.000 0.872 69 V CB 1.553 33.068 31.823 -0.513 0.000 0.998 69 V HN 0.974 nan 8.190 nan 0.000 0.423 70 H N 4.884 124.013 119.070 0.099 0.000 2.589 70 H HA 0.408 4.966 4.556 0.004 0.000 0.335 70 H C 0.476 175.704 175.328 -0.167 0.000 1.019 70 H CA -0.210 55.813 56.048 -0.042 0.000 1.213 70 H CB 0.771 30.453 29.762 -0.134 0.000 1.472 70 H HN 0.765 nan 8.280 nan 0.000 0.508 71 N N 4.618 122.764 118.700 -0.924 0.000 2.725 71 N HA -0.297 4.445 4.740 0.004 0.000 0.251 71 N C -0.747 174.467 175.510 -0.494 0.000 1.031 71 N CA 1.144 53.682 53.050 -0.854 0.000 0.720 71 N CB -0.595 37.477 38.487 -0.692 0.000 0.930 71 N HN 0.852 nan 8.380 nan 0.000 0.543 72 Y N -3.732 116.472 120.300 -0.159 0.000 4.907 72 Y HA -0.295 4.258 4.550 0.004 0.000 0.246 72 Y C 0.332 176.190 175.900 -0.069 0.000 0.968 72 Y CA 1.324 59.375 58.100 -0.081 0.000 1.961 72 Y CB -1.807 36.684 38.460 0.051 0.000 1.487 72 Y HN 0.281 nan 8.280 nan 0.000 0.575 73 K N 1.406 121.784 120.400 -0.036 0.000 2.318 73 K HA 0.559 4.881 4.320 0.004 0.000 0.249 73 K C 0.209 176.786 176.600 -0.039 0.000 0.942 73 K CA -1.319 54.964 56.287 -0.005 0.000 0.808 73 K CB 1.811 34.325 32.500 0.024 0.000 1.189 73 K HN 0.043 nan 8.250 nan 0.000 0.428 74 R N 2.415 122.848 120.500 -0.111 0.000 2.738 74 R HA 0.209 4.552 4.340 0.004 0.000 0.268 74 R C -0.631 175.654 176.300 -0.025 0.000 1.062 74 R CA 0.019 55.998 56.100 -0.202 0.000 1.158 74 R CB 0.328 30.220 30.300 -0.680 0.000 1.046 74 R HN 0.811 nan 8.270 nan 0.000 0.493 75 W N 0.834 122.056 121.300 -0.131 0.000 3.062 75 W HA 0.588 5.250 4.660 0.003 0.000 0.336 75 W C -1.528 175.007 176.519 0.027 0.000 1.224 75 W CA -1.182 56.114 57.345 -0.081 0.000 1.159 75 W CB 0.704 30.100 29.460 -0.107 0.000 1.454 75 W HN 0.939 nan 8.180 nan 0.000 0.569 76 C N 0.672 120.096 119.300 0.207 0.000 3.311 76 C HA 0.810 5.273 4.460 0.004 0.000 0.325 76 C C -1.458 173.542 174.990 0.018 0.000 1.352 76 C CA -0.431 58.506 59.018 -0.136 0.000 1.308 76 C CB 1.611 29.325 27.740 -0.044 0.000 1.619 76 C HN 0.845 nan 8.230 nan 0.000 0.469 77 D N -0.454 119.855 120.400 -0.152 0.000 2.663 77 D HA 0.696 5.338 4.640 0.004 0.000 0.233 77 D C -1.599 174.717 176.300 0.026 0.000 1.240 77 D CA -0.320 53.648 54.000 -0.053 0.000 0.774 77 D CB 1.620 42.492 40.800 0.120 0.000 1.443 77 D HN 0.784 nan 8.370 nan 0.000 0.441 78 I N 1.869 122.552 120.570 0.188 0.000 2.498 78 I HA 0.501 4.674 4.170 0.004 0.000 0.290 78 I C -0.677 175.548 176.117 0.179 0.000 1.032 78 I CA -1.057 60.355 61.300 0.187 0.000 1.073 78 I CB 2.086 40.186 38.000 0.167 0.000 1.251 78 I HN 0.121 nan 8.210 nan 0.000 0.426 79 V N 4.423 124.409 119.914 0.121 0.000 2.448 79 V HA 0.559 4.681 4.120 0.004 0.000 0.295 79 V C 0.260 176.366 176.094 0.020 0.000 1.025 79 V CA -0.440 61.903 62.300 0.071 0.000 0.859 79 V CB 1.781 33.637 31.823 0.055 0.000 0.988 79 V HN 0.906 nan 8.190 nan 0.000 0.431 80 T N 0.487 115.033 114.554 -0.013 0.000 2.841 80 T HA 0.475 4.828 4.350 0.004 0.000 0.276 80 T C 0.225 174.929 174.700 0.006 0.000 1.003 80 T CA -0.609 61.459 62.100 -0.053 0.000 0.995 80 T CB 1.229 70.036 68.868 -0.102 0.000 1.260 80 T HN 0.585 nan 8.240 nan 0.000 0.581 81 N N 0.232 118.949 118.700 0.028 0.000 2.740 81 N HA -0.123 4.619 4.740 0.004 0.000 0.248 81 N C -0.566 174.963 175.510 0.032 0.000 1.062 81 N CA 0.323 53.397 53.050 0.041 0.000 0.704 81 N CB -1.805 36.703 38.487 0.035 0.000 0.968 81 N HN 0.688 nan 8.380 nan 0.000 0.547 82 L N 0.199 121.444 121.223 0.035 0.000 2.455 82 L HA 0.299 4.641 4.340 0.004 0.000 0.272 82 L C 1.421 178.310 176.870 0.032 0.000 1.174 82 L CA -0.121 54.736 54.840 0.028 0.000 0.869 82 L CB 0.387 42.464 42.059 0.031 0.000 1.130 82 L HN 0.254 nan 8.230 nan 0.000 0.474 83 A N 2.985 125.817 122.820 0.019 0.000 2.346 83 A HA 0.466 4.788 4.320 0.004 0.000 0.252 83 A C 1.232 178.829 177.584 0.022 0.000 1.089 83 A CA 0.328 52.377 52.037 0.019 0.000 0.797 83 A CB 0.553 19.558 19.000 0.008 0.000 1.047 83 A HN 0.933 nan 8.150 nan 0.000 0.494 84 A N 0.377 123.211 122.820 0.023 0.000 2.070 84 A HA -0.102 4.221 4.320 0.004 0.000 0.220 84 A C 1.302 178.890 177.584 0.007 0.000 1.159 84 A CA 1.933 53.982 52.037 0.019 0.000 0.656 84 A CB -0.547 18.463 19.000 0.018 0.000 0.800 84 A HN 0.875 nan 8.150 nan 0.000 0.453 85 D N -0.245 120.157 120.400 0.003 0.000 2.339 85 D HA 0.006 4.648 4.640 0.004 0.000 0.217 85 D C 0.103 176.399 176.300 -0.006 0.000 1.050 85 D CA 0.150 54.149 54.000 -0.002 0.000 0.856 85 D CB -0.415 40.384 40.800 -0.003 0.000 0.922 85 D HN 0.506 nan 8.370 nan 0.000 0.518 86 E N 1.271 121.468 120.200 -0.005 0.000 2.127 86 E HA 0.150 4.502 4.350 0.004 0.000 0.262 86 E C 0.089 176.684 176.600 -0.008 0.000 1.144 86 E CA -0.292 56.102 56.400 -0.011 0.000 1.144 86 E CB 0.374 30.066 29.700 -0.013 0.000 1.297 86 E HN 0.311 nan 8.360 nan 0.000 0.469 87 T N -2.404 112.145 114.554 -0.009 0.000 2.754 87 T HA 0.173 4.525 4.350 0.004 0.000 0.286 87 T C 1.541 176.237 174.700 -0.007 0.000 0.997 87 T CA -0.271 61.821 62.100 -0.013 0.000 0.982 87 T CB 1.455 70.315 68.868 -0.013 0.000 1.027 87 T HN 0.274 nan 8.240 nan 0.000 0.529 88 G N 0.606 109.397 108.800 -0.016 0.000 2.440 88 G HA2 -0.217 3.745 3.960 0.004 0.000 0.218 88 G HA3 -0.217 3.745 3.960 0.004 0.000 0.218 88 G C 1.543 176.474 174.900 0.052 0.000 1.154 88 G CA 1.268 46.371 45.100 0.005 0.000 0.767 88 G HN 0.916 nan 8.290 nan 0.000 0.552 89 M N -0.107 119.524 119.600 0.051 0.000 2.229 89 M HA 0.081 4.563 4.480 0.004 0.000 0.264 89 M C 2.280 178.625 176.300 0.074 0.000 1.063 89 M CA 1.255 56.609 55.300 0.089 0.000 1.114 89 M CB -0.593 32.058 32.600 0.085 0.000 1.387 89 M HN -0.021 nan 8.290 nan 0.000 0.420 90 V N 1.578 121.512 119.914 0.034 0.000 2.261 90 V HA -0.235 3.887 4.120 0.004 0.000 0.246 90 V C 2.742 178.819 176.094 -0.029 0.000 1.047 90 V CA 1.572 63.874 62.300 0.004 0.000 1.015 90 V CB -0.692 31.125 31.823 -0.010 0.000 0.642 90 V HN 0.483 nan 8.190 nan 0.000 0.446 91 I N 0.688 121.247 120.570 -0.019 0.000 2.226 91 I HA -0.211 3.961 4.170 0.004 0.000 0.245 91 I C 2.434 178.549 176.117 -0.004 0.000 1.100 91 I CA 1.680 62.946 61.300 -0.057 0.000 1.374 91 I CB -1.541 36.464 38.000 0.009 0.000 1.057 91 I HN 0.410 nan 8.210 nan 0.000 0.413 92 N N 1.208 119.991 118.700 0.139 0.000 2.104 92 N HA -0.256 4.486 4.740 0.004 0.000 0.190 92 N C 1.892 177.453 175.510 0.085 0.000 1.024 92 N CA 1.555 54.769 53.050 0.273 0.000 0.853 92 N CB -0.201 38.452 38.487 0.276 0.000 1.008 92 N HN 0.457 nan 8.380 nan 0.000 0.424 93 Q N 0.112 119.863 119.800 -0.081 0.000 2.167 93 Q HA -0.077 4.266 4.340 0.004 0.000 0.202 93 Q C 1.851 177.648 176.000 -0.339 0.000 0.970 93 Q CA 1.069 56.651 55.803 -0.369 0.000 0.855 93 Q CB 0.020 28.692 28.738 -0.110 0.000 0.911 93 Q HN 0.479 nan 8.270 nan 0.000 0.438 94 Q N -0.776 118.855 119.800 -0.282 0.000 2.234 94 Q HA -0.195 4.147 4.340 0.004 0.000 0.206 94 Q C 1.232 176.942 176.000 -0.483 0.000 0.980 94 Q CA 1.314 56.903 55.803 -0.358 0.000 0.869 94 Q CB -0.056 28.447 28.738 -0.391 0.000 0.912 94 Q HN 0.523 nan 8.270 nan 0.000 0.436 95 Y N -1.684 118.361 120.300 -0.424 0.000 2.569 95 Y HA -0.184 4.368 4.550 0.004 0.000 0.293 95 Y C 0.635 175.894 175.900 -1.069 0.000 1.144 95 Y CA 0.821 58.484 58.100 -0.729 0.000 1.321 95 Y CB 0.074 38.068 38.460 -0.777 0.000 0.982 95 Y HN 0.191 nan 8.280 nan 0.000 0.558 96 Y N -2.991 117.098 120.300 -0.352 0.000 2.641 96 Y HA 0.247 4.799 4.550 0.004 0.000 0.248 96 Y C 1.355 177.165 175.900 -0.149 0.000 1.170 96 Y CA -0.174 57.760 58.100 -0.277 0.000 1.201 96 Y CB 0.593 38.745 38.460 -0.513 0.000 1.232 96 Y HN -0.067 nan 8.280 nan 0.000 0.537 97 S N -1.667 113.964 115.700 -0.114 0.000 2.917 97 S HA 0.034 4.506 4.470 0.004 0.000 0.269 97 S C 0.242 174.782 174.600 -0.100 0.000 1.072 97 S CA -0.412 57.751 58.200 -0.062 0.000 0.967 97 S CB 0.859 64.033 63.200 -0.044 0.000 0.906 97 S HN 0.244 nan 8.310 nan 0.000 0.463 98 Q N 1.851 121.552 119.800 -0.165 0.000 2.303 98 Q HA 0.368 4.710 4.340 0.004 0.000 0.257 98 Q C 0.548 176.444 176.000 -0.174 0.000 0.941 98 Q CA -0.239 55.467 55.803 -0.161 0.000 0.931 98 Q CB 1.196 29.815 28.738 -0.198 0.000 1.215 98 Q HN 0.055 nan 8.270 nan 0.000 0.437 99 K N 3.256 123.578 120.400 -0.131 0.000 2.063 99 K HA -0.224 4.098 4.320 0.004 0.000 0.208 99 K C 1.430 177.940 176.600 -0.149 0.000 1.048 99 K CA 2.449 58.659 56.287 -0.127 0.000 0.928 99 K CB 0.023 32.468 32.500 -0.091 0.000 0.713 99 K HN 0.771 nan 8.250 nan 0.000 0.442 100 N N 0.457 119.071 118.700 -0.142 0.000 2.166 100 N HA -0.191 4.552 4.740 0.004 0.000 0.186 100 N C 1.442 176.844 175.510 -0.179 0.000 1.019 100 N CA 1.444 54.410 53.050 -0.140 0.000 0.856 100 N CB -0.420 37.998 38.487 -0.115 0.000 0.993 100 N HN 0.188 nan 8.380 nan 0.000 0.426 101 R N 0.564 120.919 120.500 -0.241 0.000 2.073 101 R HA 0.040 4.382 4.340 0.004 0.000 0.229 101 R C 1.999 178.141 176.300 -0.262 0.000 1.120 101 R CA 1.064 56.980 56.100 -0.307 0.000 0.967 101 R CB -0.289 29.638 30.300 -0.623 0.000 0.862 101 R HN 0.525 nan 8.270 nan 0.000 0.436 102 E N 0.970 120.984 120.200 -0.309 0.000 2.085 102 E HA -0.211 4.141 4.350 0.004 0.000 0.194 102 E C 1.906 178.280 176.600 -0.378 0.000 0.994 102 E CA 1.337 57.515 56.400 -0.370 0.000 0.801 102 E CB -0.034 29.501 29.700 -0.274 0.000 0.743 102 E HN 0.443 nan 8.360 nan 0.000 0.453 103 E N 0.439 120.477 120.200 -0.270 0.000 2.110 103 E HA -0.173 4.180 4.350 0.004 0.000 0.193 103 E C 2.099 178.540 176.600 -0.264 0.000 0.988 103 E CA 0.793 57.050 56.400 -0.238 0.000 0.804 103 E CB -0.108 29.496 29.700 -0.161 0.000 0.745 103 E HN 0.242 nan 8.360 nan 0.000 0.458 104 A N 1.720 124.392 122.820 -0.247 0.000 1.902 104 A HA -0.232 4.090 4.320 0.004 0.000 0.217 104 A C 2.116 179.474 177.584 -0.377 0.000 1.181 104 A CA 1.684 53.579 52.037 -0.237 0.000 0.623 104 A CB -0.493 18.429 19.000 -0.130 0.000 0.818 104 A HN 0.123 nan 8.150 nan 0.000 0.443 105 R N 0.042 120.128 120.500 -0.689 0.000 2.073 105 R HA -0.151 4.192 4.340 0.004 0.000 0.234 105 R C 1.798 177.516 176.300 -0.969 0.000 1.134 105 R CA 1.849 57.099 56.100 -1.417 0.000 0.952 105 R CB -0.349 28.786 30.300 -1.942 0.000 0.850 105 R HN 0.627 nan 8.270 nan 0.000 0.433 106 E N -0.089 119.648 120.200 -0.773 0.000 2.418 106 E HA -0.115 4.237 4.350 0.004 0.000 0.197 106 E C 1.929 178.376 176.600 -0.255 0.000 1.026 106 E CA 0.388 56.389 56.400 -0.664 0.000 0.862 106 E CB 0.072 29.453 29.700 -0.532 0.000 0.799 106 E HN 0.357 nan 8.360 nan 0.000 0.518 107 R N 0.629 120.998 120.500 -0.217 0.000 2.237 107 R HA -0.082 4.261 4.340 0.004 0.000 0.219 107 R C 0.291 176.578 176.300 -0.022 0.000 1.080 107 R CA 0.492 56.536 56.100 -0.094 0.000 0.995 107 R CB -0.085 30.161 30.300 -0.091 0.000 0.875 107 R HN 0.198 nan 8.270 nan 0.000 0.462 108 Q N 0.305 120.105 119.800 0.000 0.000 2.463 108 Q HA -0.170 4.172 4.340 0.004 0.000 0.299 108 Q C -0.983 175.064 176.000 0.078 0.000 1.353 108 Q CA 0.225 56.086 55.803 0.096 0.000 0.828 108 Q CB -1.671 27.120 28.738 0.088 0.000 1.157 108 Q HN 0.382 nan 8.270 nan 0.000 0.436 109 L N 0.518 121.800 121.223 0.098 0.000 2.416 109 L HA 0.094 4.436 4.340 0.004 0.000 0.272 109 L C 1.578 178.513 176.870 0.108 0.000 1.161 109 L CA 0.680 55.580 54.840 0.099 0.000 0.845 109 L CB 0.794 42.920 42.059 0.110 0.000 1.119 109 L HN 0.356 nan 8.230 nan 0.000 0.464 110 S N 1.394 117.153 115.700 0.099 0.000 2.556 110 S HA 0.046 4.518 4.470 0.004 0.000 0.216 110 S C 0.358 175.154 174.600 0.327 0.000 0.970 110 S CA -0.420 57.869 58.200 0.148 0.000 0.912 110 S CB -0.103 63.134 63.200 0.063 0.000 0.790 110 S HN 0.818 nan 8.310 nan 0.000 0.504 111 N N -0.765 118.085 118.700 0.250 0.000 2.406 111 N HA 0.334 5.076 4.740 0.004 0.000 0.283 111 N C -2.449 173.218 175.510 0.261 0.000 1.074 111 N CA -0.354 52.830 53.050 0.223 0.000 0.916 111 N CB 1.957 40.532 38.487 0.147 0.000 1.639 111 N HN 0.217 nan 8.380 nan 0.000 0.485 112 Y N 2.041 122.380 120.300 0.065 0.000 2.480 112 Y HA 0.278 4.830 4.550 0.003 0.000 0.329 112 Y C -1.761 174.147 175.900 0.013 0.000 1.127 112 Y CA -0.546 57.577 58.100 0.038 0.000 1.037 112 Y CB 1.298 39.784 38.460 0.043 0.000 1.320 112 Y HN 0.596 nan 8.280 nan 0.000 0.446 113 E N 4.404 124.180 120.200 -0.707 0.000 2.367 113 E HA 0.793 5.146 4.350 0.004 0.000 0.273 113 E C -2.084 174.041 176.600 -0.792 0.000 0.903 113 E CA -1.231 54.821 56.400 -0.581 0.000 0.764 113 E CB 3.139 32.670 29.700 -0.282 0.000 1.252 113 E HN 0.498 nan 8.360 nan 0.000 0.446 114 V N 0.562 120.225 119.914 -0.418 0.000 3.204 114 V HA 0.420 4.542 4.120 0.004 0.000 0.298 114 V C -1.757 174.319 176.094 -0.030 0.000 1.328 114 V CA -0.769 61.393 62.300 -0.229 0.000 1.035 114 V CB 2.420 34.155 31.823 -0.147 0.000 1.095 114 V HN 0.724 nan 8.190 nan 0.000 0.442 115 K N 2.979 123.381 120.400 0.002 0.000 2.156 115 K HA 0.527 4.849 4.320 0.004 0.000 0.250 115 K C -0.614 176.063 176.600 0.128 0.000 0.955 115 K CA -0.759 55.562 56.287 0.056 0.000 0.855 115 K CB 1.458 33.950 32.500 -0.014 0.000 1.101 115 K HN 0.851 nan 8.250 nan 0.000 0.434 116 N N 0.175 119.006 118.700 0.219 0.000 2.405 116 N HA 0.138 4.881 4.740 0.004 0.000 0.269 116 N C 0.598 176.168 175.510 0.100 0.000 1.249 116 N CA -0.292 52.862 53.050 0.173 0.000 0.974 116 N CB 0.233 38.879 38.487 0.264 0.000 1.204 116 N HN 0.505 nan 8.380 nan 0.000 0.565 117 A N -0.293 122.577 122.820 0.082 0.000 2.019 117 A HA -0.117 4.205 4.320 0.004 0.000 0.219 117 A C 1.766 179.379 177.584 0.048 0.000 1.164 117 A CA 1.178 53.247 52.037 0.053 0.000 0.644 117 A CB -0.663 18.365 19.000 0.046 0.000 0.805 117 A HN 0.741 nan 8.150 nan 0.000 0.449 118 K N -1.669 118.770 120.400 0.065 0.000 2.432 118 K HA 0.144 4.467 4.320 0.004 0.000 0.196 118 K C 1.104 177.721 176.600 0.027 0.000 1.038 118 K CA 0.535 56.851 56.287 0.049 0.000 0.986 118 K CB -0.083 32.458 32.500 0.068 0.000 0.782 118 K HN 0.675 nan 8.250 nan 0.000 0.485 119 G N 1.799 110.614 108.800 0.024 0.000 2.159 119 G HA2 -0.277 3.685 3.960 0.004 0.000 0.227 119 G HA3 -0.277 3.685 3.960 0.004 0.000 0.227 119 G C -0.086 174.777 174.900 -0.063 0.000 0.986 119 G CA -0.213 44.879 45.100 -0.014 0.000 0.651 119 G HN 0.298 nan 8.290 nan 0.000 0.523 120 R N 0.468 120.923 120.500 -0.075 0.000 2.438 120 R HA 0.407 4.749 4.340 0.004 0.000 0.287 120 R C 0.243 176.268 176.300 -0.458 0.000 1.077 120 R CA -0.247 55.689 56.100 -0.275 0.000 1.034 120 R CB 0.169 30.280 30.300 -0.314 0.000 0.993 120 R HN 0.264 nan 8.270 nan 0.000 0.459 121 N N 2.277 120.646 118.700 -0.551 0.000 2.524 121 N HA 0.248 4.990 4.740 0.004 0.000 0.283 121 N C -1.655 173.280 175.510 -0.958 0.000 1.142 121 N CA -0.036 52.702 53.050 -0.520 0.000 0.984 121 N CB 0.575 38.865 38.487 -0.328 0.000 1.155 121 N HN 0.285 nan 8.380 nan 0.000 0.467 122 F N 0.432 120.164 119.950 -0.364 0.000 2.556 122 F HA 0.403 4.932 4.527 0.002 0.000 0.314 122 F C 0.063 175.655 175.800 -0.347 0.000 1.106 122 F CA -0.787 56.924 58.000 -0.482 0.000 0.911 122 F CB 1.958 40.516 39.000 -0.737 0.000 1.190 122 F HN 0.355 nan 8.300 nan 0.000 0.448 123 E N 3.198 123.323 120.200 -0.125 0.000 2.292 123 E HA 0.657 5.009 4.350 0.004 0.000 0.272 123 E C -1.713 174.874 176.600 -0.022 0.000 0.881 123 E CA -0.599 55.747 56.400 -0.090 0.000 0.754 123 E CB 2.122 31.757 29.700 -0.107 0.000 1.201 123 E HN 0.631 nan 8.360 nan 0.000 0.425 124 I N 3.789 124.377 120.570 0.029 0.000 2.378 124 I HA 0.390 4.562 4.170 0.004 0.000 0.291 124 I C -0.955 175.217 176.117 0.091 0.000 0.992 124 I CA -0.969 60.371 61.300 0.068 0.000 1.154 124 I CB 1.834 39.862 38.000 0.047 0.000 1.315 124 I HN 0.244 nan 8.210 nan 0.000 0.448 125 V N 6.026 125.981 119.914 0.069 0.000 2.577 125 V HA 0.308 4.430 4.120 0.004 0.000 0.303 125 V C -0.976 175.184 176.094 0.109 0.000 1.042 125 V CA -0.858 61.511 62.300 0.116 0.000 0.872 125 V CB 1.439 33.304 31.823 0.070 0.000 0.998 125 V HN 0.390 nan 8.190 nan 0.000 0.423 126 Y N 2.864 123.243 120.300 0.132 0.000 2.436 126 Y HA 0.254 4.806 4.550 0.004 0.000 0.343 126 Y C 1.919 177.888 175.900 0.115 0.000 1.008 126 Y CA 0.247 58.432 58.100 0.141 0.000 1.241 126 Y CB 1.357 39.900 38.460 0.139 0.000 1.153 126 Y HN 0.854 nan 8.280 nan 0.000 0.521 127 T N -1.587 113.105 114.554 0.230 0.000 3.014 127 T HA 0.003 4.355 4.350 0.004 0.000 0.263 127 T C 0.493 175.296 174.700 0.172 0.000 1.078 127 T CA 0.500 62.697 62.100 0.161 0.000 1.135 127 T CB 0.233 69.167 68.868 0.110 0.000 0.895 127 T HN 0.383 nan 8.240 nan 0.000 0.480 128 E N 0.907 121.260 120.200 0.254 0.000 2.207 128 E HA 0.633 4.985 4.350 0.004 0.000 0.250 128 E C -0.435 176.337 176.600 0.287 0.000 0.890 128 E CA -0.447 56.097 56.400 0.240 0.000 0.749 128 E CB 1.382 31.239 29.700 0.261 0.000 1.193 128 E HN 0.331 nan 8.360 nan 0.000 0.423 129 A N 4.324 127.260 122.820 0.194 0.000 2.430 129 A HA 0.223 4.545 4.320 0.004 0.000 0.243 129 A C 0.367 177.985 177.584 0.057 0.000 1.254 129 A CA -0.002 52.101 52.037 0.110 0.000 0.914 129 A CB 0.347 19.399 19.000 0.086 0.000 0.998 129 A HN 0.436 nan 8.150 nan 0.000 0.515 130 E N -0.996 119.264 120.200 0.100 0.000 2.277 130 E HA 0.534 4.886 4.350 0.004 0.000 0.266 130 E C 0.458 177.131 176.600 0.122 0.000 0.901 130 E CA -0.337 56.119 56.400 0.094 0.000 0.782 130 E CB 1.822 31.569 29.700 0.078 0.000 1.228 130 E HN 0.555 nan 8.360 nan 0.000 0.424 131 G N 1.976 110.858 108.800 0.137 0.000 2.593 131 G HA2 -0.300 3.662 3.960 0.004 0.000 0.237 131 G HA3 -0.300 3.662 3.960 0.004 0.000 0.237 131 G C 0.044 175.052 174.900 0.179 0.000 1.312 131 G CA 0.122 45.301 45.100 0.131 0.000 0.896 131 G HN 0.598 nan 8.290 nan 0.000 0.574 132 N N 0.536 119.256 118.700 0.033 0.000 2.236 132 N HA 0.302 5.045 4.740 0.004 0.000 0.196 132 N C -0.003 175.515 175.510 0.012 0.000 1.114 132 N CA 0.837 53.822 53.050 -0.110 0.000 0.859 132 N CB 0.631 38.876 38.487 -0.403 0.000 0.982 132 N HN 0.585 nan 8.380 nan 0.000 0.493 133 D N 0.552 120.994 120.400 0.070 0.000 2.432 133 D HA 0.265 4.907 4.640 0.004 0.000 0.265 133 D C -1.083 175.287 176.300 0.118 0.000 1.160 133 D CA -0.315 53.728 54.000 0.072 0.000 0.911 133 D CB 0.211 41.080 40.800 0.114 0.000 1.052 133 D HN -0.042 nan 8.370 nan 0.000 0.508 134 L N 2.937 124.182 121.223 0.037 0.000 2.343 134 L HA 0.536 4.879 4.340 0.004 0.000 0.275 134 L C 0.112 176.923 176.870 -0.099 0.000 1.056 134 L CA -0.799 54.131 54.840 0.149 0.000 0.804 134 L CB 1.562 43.776 42.059 0.258 0.000 1.203 134 L HN 0.341 nan 8.230 nan 0.000 0.440 135 H N 1.786 120.993 119.070 0.228 0.000 2.667 135 H HA 0.704 5.263 4.556 0.004 0.000 0.353 135 H C -0.981 174.385 175.328 0.064 0.000 1.072 135 H CA -0.683 55.434 56.048 0.115 0.000 1.214 135 H CB 2.193 32.013 29.762 0.096 0.000 1.600 135 H HN 0.699 nan 8.280 nan 0.000 0.527 136 A N 3.264 126.071 122.820 -0.021 0.000 2.475 136 A HA 0.438 4.760 4.320 0.004 0.000 0.301 136 A C -0.678 176.908 177.584 0.003 0.000 1.059 136 A CA -0.988 50.950 52.037 -0.166 0.000 0.710 136 A CB 1.406 20.034 19.000 -0.620 0.000 1.288 136 A HN 0.644 nan 8.150 nan 0.000 0.408 137 N N 0.672 119.406 118.700 0.057 0.000 2.456 137 N HA 0.493 5.236 4.740 0.004 0.000 0.288 137 N C -1.243 174.352 175.510 0.141 0.000 1.059 137 N CA -0.361 52.781 53.050 0.153 0.000 0.946 137 N CB 1.858 40.404 38.487 0.098 0.000 1.150 137 N HN 0.544 nan 8.380 nan 0.000 0.479 138 L N 3.087 124.426 121.223 0.193 0.000 2.280 138 L HA 0.559 4.902 4.340 0.004 0.000 0.287 138 L C -1.286 175.645 176.870 0.101 0.000 1.023 138 L CA -0.479 54.448 54.840 0.145 0.000 0.819 138 L CB 0.387 42.553 42.059 0.179 0.000 1.212 138 L HN 0.377 nan 8.230 nan 0.000 0.420 139 I N 6.498 127.077 120.570 0.014 0.000 2.362 139 I HA 0.419 4.592 4.170 0.004 0.000 0.289 139 I C -0.283 175.739 176.117 -0.159 0.000 0.994 139 I CA -0.165 61.120 61.300 -0.025 0.000 1.158 139 I CB 1.349 39.304 38.000 -0.074 0.000 1.315 139 I HN 0.423 nan 8.210 nan 0.000 0.451 140 I N 5.254 125.712 120.570 -0.186 0.000 2.336 140 I HA 0.528 4.700 4.170 0.004 0.000 0.292 140 I C 0.956 176.879 176.117 -0.323 0.000 0.991 140 I CA -0.338 60.737 61.300 -0.376 0.000 1.227 140 I CB 1.352 39.132 38.000 -0.365 0.000 1.366 140 I HN 0.704 nan 8.210 nan 0.000 0.466 141 G N 0.000 108.510 108.800 -0.484 0.000 5.446 141 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 141 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 141 G CA 0.000 44.902 45.100 -0.330 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925