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 2r73_1_A DATA FIRST_RESID 21 DATA SEQUENCE WEQLSRHWHT VVLASSDRSL IEEEGPFRNF IQNITVESGN LNGFFLTRKN DATA SEQUENCE GQcIPLYLTA FKTEEARQFK LNYYGTNDVY YESSKPNEYA KFIFYNYHDG DATA SEQUENCE KVNVVANLFG RTPNLSNEIK KRFEEDFMNR GFRRENILDI SEVDHc 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 21 W HA 0.000 nan 4.660 nan 0.000 0.303 21 W C 0.000 176.560 176.519 0.068 0.000 1.175 21 W CA 0.000 57.390 57.345 0.075 0.000 1.226 21 W CB 0.000 29.506 29.460 0.077 0.000 1.126 22 E N 0.330 120.647 120.200 0.194 0.000 2.340 22 E HA -0.026 4.324 4.350 0.000 0.000 0.194 22 E C 1.540 178.236 176.600 0.159 0.000 0.996 22 E CA 0.780 57.270 56.400 0.149 0.000 0.869 22 E CB 0.214 29.965 29.700 0.084 0.000 0.835 22 E HN 0.635 nan 8.360 nan 0.000 0.493 23 Q N 0.197 120.113 119.800 0.194 0.000 2.435 23 Q HA 0.129 4.469 4.340 0.000 0.000 0.207 23 Q C 1.902 178.090 176.000 0.313 0.000 0.956 23 Q CA 0.372 56.297 55.803 0.204 0.000 0.917 23 Q CB 0.202 29.067 28.738 0.212 0.000 0.997 23 Q HN 0.230 nan 8.270 nan 0.000 0.497 24 L N -0.345 121.082 121.223 0.340 0.000 2.375 24 L HA 0.070 4.411 4.340 0.000 0.000 0.215 24 L C 1.323 178.470 176.870 0.462 0.000 1.108 24 L CA 0.006 55.134 54.840 0.480 0.000 0.830 24 L CB 0.273 42.453 42.059 0.201 0.000 0.959 24 L HN -0.066 nan 8.230 nan 0.000 0.457 25 S N 0.829 116.675 115.700 0.244 0.000 3.900 25 S HA 0.324 4.795 4.470 0.000 0.000 0.248 25 S C 0.055 174.687 174.600 0.054 0.000 1.310 25 S CA -0.257 58.027 58.200 0.140 0.000 0.915 25 S CB -0.507 62.754 63.200 0.103 0.000 1.588 25 S HN 0.230 nan 8.310 nan 0.000 0.472 26 R N 1.035 121.526 120.500 -0.015 0.000 3.014 26 R HA 0.436 4.776 4.340 0.000 0.000 0.262 26 R C -1.515 174.588 176.300 -0.329 0.000 1.066 26 R CA -0.830 55.167 56.100 -0.172 0.000 0.939 26 R CB 0.282 30.394 30.300 -0.313 0.000 1.372 26 R HN 0.441 nan 8.270 nan 0.000 0.431 27 H N -0.936 117.882 119.070 -0.420 0.000 2.548 27 H HA 0.413 4.969 4.556 0.000 0.000 0.331 27 H C -0.874 174.080 175.328 -0.622 0.000 1.093 27 H CA 0.200 56.014 56.048 -0.390 0.000 1.367 27 H CB 0.581 30.175 29.762 -0.279 0.000 1.455 27 H HN 0.265 nan 8.280 nan 0.000 0.519 28 W N 1.164 122.270 121.300 -0.325 0.000 2.929 28 W HA 0.439 5.099 4.660 0.000 0.000 0.345 28 W C -0.399 175.758 176.519 -0.604 0.000 1.151 28 W CA -0.585 56.546 57.345 -0.357 0.000 1.111 28 W CB 1.389 30.604 29.460 -0.408 0.000 1.449 28 W HN 0.482 nan 8.180 nan 0.000 0.572 29 H N 0.381 119.562 119.070 0.186 0.000 2.679 29 H HA 0.285 4.841 4.556 0.000 0.000 0.360 29 H C -0.932 174.472 175.328 0.126 0.000 1.105 29 H CA -0.694 55.410 56.048 0.094 0.000 1.196 29 H CB 2.015 31.862 29.762 0.142 0.000 1.636 29 H HN 0.104 nan 8.280 nan 0.000 0.531 30 T N 3.246 117.911 114.554 0.185 0.000 2.723 30 T HA 0.142 4.492 4.350 0.000 0.000 0.297 30 T C 1.516 176.366 174.700 0.249 0.000 0.925 30 T CA -0.229 62.049 62.100 0.298 0.000 1.030 30 T CB 0.532 69.537 68.868 0.227 0.000 0.905 30 T HN 0.299 nan 8.240 nan 0.000 0.502 31 V N 4.071 124.123 119.914 0.230 0.000 2.403 31 V HA 0.135 4.255 4.120 0.000 0.000 0.239 31 V C 0.714 176.857 176.094 0.081 0.000 1.041 31 V CA 0.613 62.995 62.300 0.137 0.000 1.051 31 V CB 0.155 32.030 31.823 0.087 0.000 0.704 31 V HN 0.590 nan 8.190 nan 0.000 0.472 32 V N 0.811 120.723 119.914 -0.003 0.000 2.876 32 V HA 0.551 4.671 4.120 0.000 0.000 0.312 32 V C -0.852 175.256 176.094 0.022 0.000 1.085 32 V CA -0.515 61.797 62.300 0.019 0.000 0.945 32 V CB 2.328 34.163 31.823 0.020 0.000 1.017 32 V HN 0.171 nan 8.190 nan 0.000 0.428 33 L N 2.703 123.988 121.223 0.103 0.000 2.381 33 L HA 0.973 5.313 4.340 0.000 0.000 0.268 33 L C -0.282 176.633 176.870 0.074 0.000 0.997 33 L CA -0.636 54.242 54.840 0.063 0.000 0.818 33 L CB 2.223 44.288 42.059 0.010 0.000 1.310 33 L HN 0.831 nan 8.230 nan 0.000 0.416 34 A N 1.651 124.448 122.820 -0.039 0.000 2.455 34 A HA 0.815 5.135 4.320 0.000 0.000 0.300 34 A C -1.116 176.356 177.584 -0.186 0.000 1.040 34 A CA -0.450 51.507 52.037 -0.133 0.000 0.697 34 A CB 2.171 20.926 19.000 -0.408 0.000 1.265 34 A HN 0.506 nan 8.150 nan 0.000 0.407 35 S N -0.043 115.582 115.700 -0.124 0.000 2.541 35 S HA 0.531 5.001 4.470 0.000 0.000 0.271 35 S C 1.026 175.281 174.600 -0.574 0.000 1.133 35 S CA 0.267 58.323 58.200 -0.239 0.000 0.876 35 S CB 1.490 64.544 63.200 -0.243 0.000 1.105 35 S HN 1.707 nan 8.310 nan 0.000 0.470 36 S N 1.521 116.852 115.700 -0.616 0.000 2.447 36 S HA 0.027 4.498 4.470 0.000 0.000 0.233 36 S C 0.307 174.623 174.600 -0.475 0.000 1.006 36 S CA 0.717 58.430 58.200 -0.812 0.000 0.957 36 S CB -0.256 62.709 63.200 -0.393 0.000 0.773 36 S HN 0.701 nan 8.310 nan 0.000 0.507 37 D N 1.431 121.638 120.400 -0.323 0.000 2.462 37 D HA 0.225 4.865 4.640 0.000 0.000 0.245 37 D C 1.236 177.430 176.300 -0.176 0.000 1.122 37 D CA -0.784 53.092 54.000 -0.206 0.000 0.864 37 D CB 1.293 42.011 40.800 -0.138 0.000 1.098 37 D HN 0.313 nan 8.370 nan 0.000 0.541 38 R N 2.057 122.463 120.500 -0.157 0.000 2.117 38 R HA -0.180 4.160 4.340 0.000 0.000 0.243 38 R C 1.476 177.733 176.300 -0.071 0.000 1.143 38 R CA 1.870 57.904 56.100 -0.111 0.000 0.968 38 R CB -0.728 29.520 30.300 -0.088 0.000 0.863 38 R HN 0.340 nan 8.270 nan 0.000 0.444 39 S N 1.727 117.391 115.700 -0.060 0.000 2.399 39 S HA -0.093 4.378 4.470 0.000 0.000 0.231 39 S C 2.168 176.747 174.600 -0.034 0.000 1.022 39 S CA 1.122 59.299 58.200 -0.039 0.000 0.983 39 S CB -0.573 62.609 63.200 -0.030 0.000 0.803 39 S HN 0.360 nan 8.310 nan 0.000 0.480 40 L N 1.125 122.328 121.223 -0.033 0.000 2.127 40 L HA -0.027 4.313 4.340 0.000 0.000 0.211 40 L C 2.419 179.306 176.870 0.029 0.000 1.089 40 L CA 1.764 56.617 54.840 0.023 0.000 0.757 40 L CB -0.688 41.382 42.059 0.019 0.000 0.899 40 L HN 0.572 nan 8.230 nan 0.000 0.434 41 I N -4.788 115.771 120.570 -0.018 0.000 4.082 41 I HA 0.215 4.385 4.170 0.000 0.000 0.337 41 I C 0.818 176.925 176.117 -0.018 0.000 1.352 41 I CA -0.319 60.969 61.300 -0.021 0.000 1.097 41 I CB 0.125 38.104 38.000 -0.035 0.000 1.048 41 I HN 0.046 nan 8.210 nan 0.000 0.393 42 E N 2.356 122.546 120.200 -0.016 0.000 2.605 42 E HA 0.140 4.491 4.350 0.000 0.000 0.255 42 E C -0.130 176.475 176.600 0.009 0.000 1.369 42 E CA -0.598 55.804 56.400 0.003 0.000 1.017 42 E CB 0.430 30.129 29.700 -0.003 0.000 1.086 42 E HN 0.211 nan 8.360 nan 0.000 0.605 43 E N 1.712 121.930 120.200 0.029 0.000 2.452 43 E HA -0.127 4.223 4.350 0.000 0.000 0.261 43 E C 0.017 176.625 176.600 0.013 0.000 0.987 43 E CA 0.441 56.866 56.400 0.041 0.000 0.926 43 E CB 0.410 30.140 29.700 0.050 0.000 0.934 43 E HN 0.479 nan 8.360 nan 0.000 0.452 44 E N -0.733 119.471 120.200 0.007 0.000 4.028 44 E HA -0.149 4.202 4.350 0.000 0.000 0.343 44 E C 0.515 177.079 176.600 -0.060 0.000 0.700 44 E CA 1.304 57.694 56.400 -0.015 0.000 1.288 44 E CB -1.656 28.043 29.700 -0.002 0.000 1.677 44 E HN 0.707 nan 8.360 nan 0.000 0.424 45 G N 1.856 110.611 108.800 -0.076 0.000 2.442 45 G HA2 0.336 4.296 3.960 0.000 0.000 0.249 45 G HA3 0.336 4.296 3.960 0.000 0.000 0.249 45 G C -0.889 173.876 174.900 -0.226 0.000 1.263 45 G CA -0.431 44.598 45.100 -0.119 0.000 0.846 45 G HN -0.110 nan 8.290 nan 0.000 0.555 46 P HA -0.101 nan 4.420 nan 0.000 0.221 46 P C 0.688 177.556 177.300 -0.720 0.000 1.145 46 P CA 1.108 63.707 63.100 -0.835 0.000 0.795 46 P CB 0.127 30.680 31.700 -1.912 0.000 0.775 47 F N -0.902 118.911 119.950 -0.229 0.000 2.653 47 F HA 0.265 4.792 4.527 0.001 0.000 0.304 47 F C 1.628 177.303 175.800 -0.209 0.000 1.092 47 F CA -0.444 57.471 58.000 -0.142 0.000 1.279 47 F CB 0.032 38.966 39.000 -0.110 0.000 1.044 47 F HN -0.294 nan 8.300 nan 0.000 0.564 48 R N 2.149 122.557 120.500 -0.154 0.000 3.266 48 R HA 0.136 4.476 4.340 0.000 0.000 0.224 48 R C -0.855 175.094 176.300 -0.585 0.000 1.525 48 R CA -0.006 55.927 56.100 -0.279 0.000 1.364 48 R CB -0.643 29.533 30.300 -0.206 0.000 1.276 48 R HN 0.065 nan 8.270 nan 0.000 0.660 49 N N 2.796 121.191 118.700 -0.510 0.000 2.361 49 N HA 0.223 4.963 4.740 0.000 0.000 0.302 49 N C -1.268 173.952 175.510 -0.483 0.000 1.074 49 N CA -0.376 52.340 53.050 -0.558 0.000 0.850 49 N CB 1.301 39.545 38.487 -0.405 0.000 1.228 49 N HN 0.170 nan 8.380 nan 0.000 0.491 50 F N 1.545 121.499 119.950 0.007 0.000 2.313 50 F HA 0.341 4.868 4.527 0.000 0.000 0.369 50 F C 0.827 176.509 175.800 -0.196 0.000 1.109 50 F CA -1.041 56.876 58.000 -0.137 0.000 1.132 50 F CB 0.202 39.056 39.000 -0.244 0.000 1.291 50 F HN 0.306 nan 8.300 nan 0.000 0.496 51 I N 3.558 123.983 120.570 -0.242 0.000 2.710 51 I HA -0.025 4.145 4.170 0.000 0.000 0.286 51 I C 1.012 176.755 176.117 -0.623 0.000 1.181 51 I CA 0.683 61.473 61.300 -0.850 0.000 1.430 51 I CB 0.645 37.840 38.000 -1.342 0.000 1.367 51 I HN 0.578 nan 8.210 nan 0.000 0.577 52 Q N 4.794 124.160 119.800 -0.722 0.000 2.388 52 Q HA 0.213 4.553 4.340 0.000 0.000 0.204 52 Q C -0.143 175.607 176.000 -0.416 0.000 0.946 52 Q CA 0.827 56.329 55.803 -0.502 0.000 0.880 52 Q CB -0.068 28.284 28.738 -0.644 0.000 0.997 52 Q HN 0.917 nan 8.270 nan 0.000 0.552 53 N N -1.371 117.077 118.700 -0.421 0.000 2.961 53 N HA 0.450 5.191 4.740 0.000 0.000 0.245 53 N C -1.492 173.887 175.510 -0.218 0.000 1.404 53 N CA -0.549 52.301 53.050 -0.333 0.000 0.880 53 N CB 0.964 39.117 38.487 -0.558 0.000 1.461 53 N HN -0.080 nan 8.380 nan 0.000 0.510 54 I N 0.208 120.746 120.570 -0.053 0.000 2.545 54 I HA 0.469 4.639 4.170 0.000 0.000 0.292 54 I C -0.741 175.373 176.117 -0.004 0.000 1.040 54 I CA -0.648 60.630 61.300 -0.037 0.000 1.068 54 I CB 2.348 40.367 38.000 0.031 0.000 1.251 54 I HN 0.563 nan 8.210 nan 0.000 0.424 55 T N 5.246 119.788 114.554 -0.020 0.000 2.824 55 T HA 0.440 4.790 4.350 0.000 0.000 0.282 55 T C -0.419 174.291 174.700 0.016 0.000 0.993 55 T CA -0.546 61.557 62.100 0.004 0.000 0.967 55 T CB 1.792 70.657 68.868 -0.005 0.000 0.960 55 T HN 0.380 nan 8.240 nan 0.000 0.441 56 V N 1.161 121.109 119.914 0.057 0.000 2.427 56 V HA 0.791 4.912 4.120 0.000 0.000 0.286 56 V C -0.289 175.860 176.094 0.091 0.000 1.034 56 V CA -0.656 61.699 62.300 0.091 0.000 0.893 56 V CB 1.483 33.408 31.823 0.171 0.000 0.982 56 V HN 0.980 nan 8.190 nan 0.000 0.452 57 E N 3.070 123.329 120.200 0.097 0.000 2.294 57 E HA 0.429 4.780 4.350 0.000 0.000 0.272 57 E C -0.154 176.519 176.600 0.122 0.000 0.896 57 E CA -0.101 56.354 56.400 0.092 0.000 0.802 57 E CB 1.772 31.510 29.700 0.062 0.000 1.267 57 E HN 1.065 nan 8.360 nan 0.000 0.406 58 S N 2.743 118.517 115.700 0.123 0.000 3.561 58 S HA -0.237 4.233 4.470 0.000 0.000 0.318 58 S C 1.016 175.728 174.600 0.186 0.000 1.181 58 S CA 1.170 59.449 58.200 0.133 0.000 0.916 58 S CB -1.724 61.551 63.200 0.124 0.000 0.966 58 S HN 1.325 nan 8.310 nan 0.000 0.550 59 G N 0.170 109.114 108.800 0.239 0.000 2.199 59 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 59 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 59 G C -0.182 174.959 174.900 0.401 0.000 0.982 59 G CA 0.194 45.520 45.100 0.377 0.000 0.632 59 G HN 0.642 nan 8.290 nan 0.000 0.529 60 N N 0.354 119.212 118.700 0.264 0.000 2.515 60 N HA 0.542 5.282 4.740 0.000 0.000 0.279 60 N C 0.237 175.758 175.510 0.018 0.000 1.164 60 N CA -0.191 52.963 53.050 0.174 0.000 0.982 60 N CB 1.054 39.589 38.487 0.080 0.000 1.170 60 N HN 0.275 nan 8.380 nan 0.000 0.474 61 L N 1.959 123.083 121.223 -0.165 0.000 2.255 61 L HA 0.314 4.654 4.340 0.000 0.000 0.289 61 L C 0.065 176.781 176.870 -0.256 0.000 1.046 61 L CA -0.528 54.145 54.840 -0.279 0.000 0.816 61 L CB 0.371 42.083 42.059 -0.577 0.000 1.197 61 L HN 0.213 nan 8.230 nan 0.000 0.427 62 N N 3.562 122.172 118.700 -0.150 0.000 2.678 62 N HA 0.235 4.975 4.740 0.000 0.000 0.231 62 N C 0.114 175.592 175.510 -0.054 0.000 1.038 62 N CA -0.089 52.903 53.050 -0.097 0.000 0.932 62 N CB 1.952 40.413 38.487 -0.043 0.000 1.176 62 N HN 0.738 nan 8.380 nan 0.000 0.511 63 G N 0.881 109.653 108.800 -0.047 0.000 2.377 63 G HA2 0.391 4.351 3.960 0.000 0.000 0.299 63 G HA3 0.391 4.351 3.960 0.000 0.000 0.299 63 G C -0.932 173.998 174.900 0.050 0.000 1.150 63 G CA -0.279 44.765 45.100 -0.095 0.000 0.847 63 G HN 0.337 nan 8.290 nan 0.000 0.501 64 F N 2.856 122.588 119.950 -0.363 0.000 2.444 64 F HA 0.806 5.333 4.527 0.000 0.000 0.342 64 F C -1.514 174.000 175.800 -0.477 0.000 1.121 64 F CA -2.466 55.310 58.000 -0.373 0.000 0.997 64 F CB 0.963 39.758 39.000 -0.342 0.000 1.130 64 F HN 0.283 nan 8.300 nan 0.000 0.454 65 F N 4.764 124.278 119.950 -0.727 0.000 2.654 65 F HA 0.696 5.224 4.527 0.000 0.000 0.334 65 F C -1.020 174.369 175.800 -0.686 0.000 1.078 65 F CA -1.187 56.406 58.000 -0.678 0.000 0.986 65 F CB 1.621 40.375 39.000 -0.411 0.000 1.362 65 F HN 0.243 nan 8.300 nan 0.000 0.498 66 L N 0.809 121.929 121.223 -0.170 0.000 2.386 66 L HA 0.666 5.007 4.340 0.000 0.000 0.271 66 L C -0.734 176.174 176.870 0.063 0.000 0.993 66 L CA -0.433 54.375 54.840 -0.054 0.000 0.819 66 L CB 2.358 44.420 42.059 0.005 0.000 1.294 66 L HN 0.626 nan 8.230 nan 0.000 0.414 67 T N 2.778 117.355 114.554 0.039 0.000 2.971 67 T HA 0.313 4.663 4.350 0.000 0.000 0.304 67 T C -0.823 173.924 174.700 0.078 0.000 1.038 67 T CA -0.597 61.488 62.100 -0.025 0.000 1.007 67 T CB 1.464 70.257 68.868 -0.125 0.000 1.055 67 T HN 0.596 nan 8.240 nan 0.000 0.451 68 R N 3.996 124.582 120.500 0.143 0.000 2.210 68 R HA 0.388 4.729 4.340 0.000 0.000 0.338 68 R C -0.639 175.702 176.300 0.068 0.000 1.062 68 R CA -0.419 55.762 56.100 0.135 0.000 0.902 68 R CB 0.171 30.588 30.300 0.195 0.000 1.050 68 R HN 0.334 nan 8.270 nan 0.000 0.461 69 K N 3.483 123.916 120.400 0.056 0.000 2.345 69 K HA 0.194 4.515 4.320 0.000 0.000 0.255 69 K C -0.449 176.176 176.600 0.042 0.000 0.934 69 K CA -0.839 55.472 56.287 0.040 0.000 0.801 69 K CB 1.716 34.240 32.500 0.041 0.000 1.137 69 K HN 0.700 nan 8.250 nan 0.000 0.424 70 N N 1.606 120.327 118.700 0.036 0.000 2.721 70 N HA -0.256 4.484 4.740 0.000 0.000 0.249 70 N C 0.740 176.271 175.510 0.035 0.000 1.072 70 N CA 1.456 54.525 53.050 0.033 0.000 0.710 70 N CB -0.900 37.606 38.487 0.032 0.000 0.993 70 N HN 1.085 nan 8.380 nan 0.000 0.547 71 G N -2.991 105.833 108.800 0.040 0.000 2.424 71 G HA2 -0.117 3.843 3.960 0.000 0.000 0.207 71 G HA3 -0.117 3.843 3.960 0.000 0.000 0.207 71 G C 0.008 174.936 174.900 0.047 0.000 1.061 71 G CA 1.078 46.202 45.100 0.040 0.000 0.657 71 G HN 1.082 nan 8.290 nan 0.000 0.508 72 Q N -0.420 119.411 119.800 0.052 0.000 2.496 72 Q HA 0.696 5.036 4.340 0.000 0.000 0.286 72 Q C 0.115 176.159 176.000 0.073 0.000 1.103 72 Q CA -0.019 55.819 55.803 0.057 0.000 0.813 72 Q CB 1.069 29.835 28.738 0.047 0.000 1.444 72 Q HN 1.248 nan 8.270 nan 0.000 0.443 73 c N 1.769 120.416 118.600 0.079 0.000 2.585 73 c HA 0.703 5.273 4.570 0.000 0.000 0.406 73 c C 0.582 174.722 174.090 0.083 0.000 1.312 73 c CA 0.013 56.400 56.329 0.096 0.000 1.924 73 c CB -2.063 40.501 42.510 0.091 0.000 2.578 73 c HN 0.832 nan 8.230 nan 0.000 0.580 74 I N 1.167 121.787 120.570 0.083 0.000 2.969 74 I HA 0.635 4.806 4.170 0.000 0.000 0.307 74 I C -3.047 173.120 176.117 0.083 0.000 1.149 74 I CA -2.695 58.657 61.300 0.087 0.000 1.008 74 I CB 1.689 39.738 38.000 0.083 0.000 1.232 74 I HN 0.254 nan 8.210 nan 0.000 0.435 75 P HA 0.350 nan 4.420 nan 0.000 0.272 75 P C -1.262 176.088 177.300 0.085 0.000 1.223 75 P CA -0.192 63.004 63.100 0.159 0.000 0.784 75 P CB 0.685 32.580 31.700 0.325 0.000 0.923 76 L N 3.334 124.532 121.223 -0.041 0.000 2.516 76 L HA 0.450 4.790 4.340 0.000 0.000 0.267 76 L C -1.994 174.826 176.870 -0.082 0.000 0.957 76 L CA -0.539 54.281 54.840 -0.035 0.000 0.860 76 L CB 0.930 42.912 42.059 -0.127 0.000 1.265 76 L HN 0.229 nan 8.230 nan 0.000 0.403 77 Y N 5.691 126.059 120.300 0.114 0.000 2.328 77 Y HA 0.727 5.277 4.550 0.000 0.000 0.337 77 Y C -0.508 175.375 175.900 -0.028 0.000 0.966 77 Y CA -0.584 57.585 58.100 0.116 0.000 1.136 77 Y CB 1.616 40.123 38.460 0.079 0.000 1.170 77 Y HN 0.418 nan 8.280 nan 0.000 0.470 78 L N 3.229 124.498 121.223 0.075 0.000 2.386 78 L HA 0.620 4.961 4.340 0.000 0.000 0.271 78 L C -0.576 176.224 176.870 -0.117 0.000 0.993 78 L CA -0.736 54.036 54.840 -0.113 0.000 0.819 78 L CB 2.442 44.287 42.059 -0.357 0.000 1.294 78 L HN 0.509 nan 8.230 nan 0.000 0.414 79 T N 1.928 116.338 114.554 -0.240 0.000 2.772 79 T HA 0.512 4.862 4.350 0.000 0.000 0.288 79 T C 0.049 174.406 174.700 -0.571 0.000 0.994 79 T CA -0.421 61.386 62.100 -0.488 0.000 0.951 79 T CB 1.532 69.897 68.868 -0.839 0.000 0.933 79 T HN 0.623 nan 8.240 nan 0.000 0.447 80 A N 4.244 126.786 122.820 -0.464 0.000 2.506 80 A HA 0.597 4.918 4.320 0.000 0.000 0.320 80 A C -0.178 177.332 177.584 -0.123 0.000 1.424 80 A CA -0.530 51.318 52.037 -0.314 0.000 1.044 80 A CB -0.621 18.071 19.000 -0.514 0.000 1.140 80 A HN 0.792 nan 8.150 nan 0.000 0.538 81 F N 2.251 122.281 119.950 0.133 0.000 2.495 81 F HA 0.223 4.751 4.527 0.000 0.000 0.365 81 F C 1.340 177.283 175.800 0.238 0.000 1.090 81 F CA 0.048 58.150 58.000 0.169 0.000 1.235 81 F CB 0.988 40.037 39.000 0.082 0.000 1.119 81 F HN 0.639 nan 8.300 nan 0.000 0.562 82 K N 1.255 121.892 120.400 0.395 0.000 2.380 82 K HA 0.354 4.675 4.320 0.000 0.000 0.267 82 K C -0.055 176.554 176.600 0.016 0.000 0.990 82 K CA -0.412 55.924 56.287 0.082 0.000 0.946 82 K CB 0.623 33.214 32.500 0.151 0.000 0.937 82 K HN 0.714 nan 8.250 nan 0.000 0.491 83 T N -1.301 113.173 114.554 -0.133 0.000 2.883 83 T HA 0.252 4.602 4.350 0.000 0.000 0.284 83 T C 0.427 175.099 174.700 -0.045 0.000 1.041 83 T CA -0.934 61.127 62.100 -0.066 0.000 1.007 83 T CB 1.410 70.224 68.868 -0.091 0.000 1.220 83 T HN 0.570 nan 8.240 nan 0.000 0.552 84 E N 0.470 120.659 120.200 -0.018 0.000 2.502 84 E HA 0.114 4.465 4.350 0.000 0.000 0.194 84 E C 0.000 176.606 176.600 0.009 0.000 1.062 84 E CA 0.391 56.792 56.400 0.002 0.000 0.867 84 E CB 0.106 29.811 29.700 0.008 0.000 0.888 84 E HN 0.532 nan 8.360 nan 0.000 0.510 85 E N 0.383 120.579 120.200 -0.006 0.000 2.191 85 E HA 0.427 4.777 4.350 0.000 0.000 0.278 85 E C -0.357 176.267 176.600 0.038 0.000 0.972 85 E CA -0.662 55.753 56.400 0.026 0.000 0.804 85 E CB 1.636 31.358 29.700 0.037 0.000 1.110 85 E HN -0.032 nan 8.360 nan 0.000 0.394 86 A N 3.536 126.418 122.820 0.104 0.000 2.548 86 A HA -0.002 4.319 4.320 0.000 0.000 0.247 86 A C 0.736 178.464 177.584 0.241 0.000 1.067 86 A CA 0.285 52.438 52.037 0.193 0.000 0.757 86 A CB -0.207 18.903 19.000 0.183 0.000 0.996 86 A HN 0.790 nan 8.150 nan 0.000 0.504 87 R N -0.539 120.171 120.500 0.350 0.000 3.953 87 R HA -0.189 4.151 4.340 0.000 0.000 0.340 87 R C 0.201 176.569 176.300 0.113 0.000 1.195 87 R CA 1.626 57.900 56.100 0.290 0.000 0.929 87 R CB -1.750 28.811 30.300 0.435 0.000 1.402 87 R HN 0.941 nan 8.270 nan 0.000 0.540 88 Q N 0.285 119.960 119.800 -0.209 0.000 2.337 88 Q HA 0.630 4.970 4.340 0.000 0.000 0.266 88 Q C -1.038 174.625 176.000 -0.561 0.000 1.023 88 Q CA -0.565 55.060 55.803 -0.296 0.000 0.829 88 Q CB 1.042 29.606 28.738 -0.290 0.000 1.306 88 Q HN 0.035 nan 8.270 nan 0.000 0.449 89 F N 1.012 120.883 119.950 -0.130 0.000 2.740 89 F HA 0.609 5.136 4.527 0.001 0.000 0.357 89 F C -0.456 175.305 175.800 -0.064 0.000 1.141 89 F CA -0.982 56.978 58.000 -0.066 0.000 1.044 89 F CB 1.634 40.587 39.000 -0.077 0.000 1.430 89 F HN 0.372 nan 8.300 nan 0.000 0.518 90 K N 1.115 121.643 120.400 0.214 0.000 2.482 90 K HA 0.721 5.042 4.320 0.000 0.000 0.251 90 K C -2.261 174.426 176.600 0.145 0.000 0.936 90 K CA -0.705 55.665 56.287 0.137 0.000 0.791 90 K CB 2.244 34.822 32.500 0.131 0.000 1.213 90 K HN 0.568 nan 8.250 nan 0.000 0.428 91 L N 3.743 125.001 121.223 0.058 0.000 2.438 91 L HA 0.490 4.830 4.340 0.000 0.000 0.270 91 L C -1.783 175.142 176.870 0.092 0.000 0.972 91 L CA -0.333 54.523 54.840 0.026 0.000 0.831 91 L CB 1.947 43.892 42.059 -0.190 0.000 1.273 91 L HN 0.595 nan 8.230 nan 0.000 0.405 92 N N 5.183 123.968 118.700 0.141 0.000 2.457 92 N HA 0.361 5.101 4.740 0.000 0.000 0.250 92 N C -1.821 173.810 175.510 0.202 0.000 0.982 92 N CA -0.137 53.002 53.050 0.148 0.000 0.941 92 N CB 1.333 39.895 38.487 0.124 0.000 1.120 92 N HN 0.623 nan 8.380 nan 0.000 0.505 93 Y N 2.238 122.556 120.300 0.030 0.000 2.252 93 Y HA 0.115 4.665 4.550 0.000 0.000 0.318 93 Y C -1.113 174.850 175.900 0.106 0.000 1.220 93 Y CA -0.651 57.453 58.100 0.007 0.000 1.207 93 Y CB -0.153 38.296 38.460 -0.019 0.000 1.244 93 Y HN 0.520 nan 8.280 nan 0.000 0.404 94 Y N 3.069 123.036 120.300 -0.556 0.000 3.389 94 Y HA -0.018 4.532 4.550 0.000 0.000 0.213 94 Y C 1.010 176.571 175.900 -0.565 0.000 1.272 94 Y CA 1.893 59.576 58.100 -0.695 0.000 1.444 94 Y CB -1.116 36.874 38.460 -0.783 0.000 1.445 94 Y HN 1.359 nan 8.280 nan 0.000 0.583 95 G N -1.285 107.472 108.800 -0.072 0.000 2.422 95 G HA2 0.085 4.045 3.960 0.000 0.000 0.607 95 G HA3 0.085 4.045 3.960 0.000 0.000 0.607 95 G C -0.610 174.413 174.900 0.205 0.000 1.270 95 G CA -0.674 44.553 45.100 0.211 0.000 0.992 95 G HN 0.331 nan 8.290 nan 0.000 0.499 96 T N 2.254 116.958 114.554 0.251 0.000 2.771 96 T HA 0.571 4.921 4.350 0.000 0.000 0.291 96 T C 0.033 174.911 174.700 0.296 0.000 0.954 96 T CA -0.461 61.769 62.100 0.216 0.000 1.045 96 T CB 0.619 69.573 68.868 0.143 0.000 0.917 96 T HN 0.540 nan 8.240 nan 0.000 0.484 97 N N 3.240 122.062 118.700 0.205 0.000 2.407 97 N HA 0.237 4.977 4.740 0.000 0.000 0.277 97 N C -1.379 174.217 175.510 0.144 0.000 0.995 97 N CA -0.604 52.552 53.050 0.176 0.000 0.903 97 N CB 1.841 40.317 38.487 -0.018 0.000 1.218 97 N HN 0.540 nan 8.380 nan 0.000 0.487 98 D N 1.723 122.288 120.400 0.274 0.000 2.317 98 D HA 0.214 4.854 4.640 0.000 0.000 0.234 98 D C -0.105 176.322 176.300 0.212 0.000 1.112 98 D CA -0.120 54.001 54.000 0.200 0.000 0.840 98 D CB 2.051 43.035 40.800 0.306 0.000 1.078 98 D HN 0.076 nan 8.370 nan 0.000 0.486 99 V N 3.604 123.549 119.914 0.052 0.000 2.427 99 V HA 0.304 4.424 4.120 0.000 0.000 0.286 99 V C -0.619 175.571 176.094 0.160 0.000 1.034 99 V CA -0.645 61.773 62.300 0.197 0.000 0.893 99 V CB 0.688 32.569 31.823 0.097 0.000 0.982 99 V HN 0.361 nan 8.190 nan 0.000 0.452 100 Y N 3.652 124.229 120.300 0.463 0.000 2.409 100 Y HA 0.552 5.103 4.550 0.000 0.000 0.343 100 Y C -0.487 175.604 175.900 0.319 0.000 0.973 100 Y CA -0.718 57.613 58.100 0.386 0.000 1.064 100 Y CB 1.816 40.465 38.460 0.316 0.000 1.207 100 Y HN 0.666 nan 8.280 nan 0.000 0.452 101 Y N 3.694 124.138 120.300 0.241 0.000 2.387 101 Y HA 0.619 5.169 4.550 0.000 0.000 0.336 101 Y C -0.740 175.127 175.900 -0.056 0.000 1.067 101 Y CA -0.985 57.022 58.100 -0.156 0.000 1.114 101 Y CB 1.190 39.474 38.460 -0.293 0.000 1.208 101 Y HN 0.730 nan 8.280 nan 0.000 0.458 102 E N 2.944 122.523 120.200 -1.036 0.000 2.392 102 E HA 0.620 4.971 4.350 0.000 0.000 0.279 102 E C -1.709 174.396 176.600 -0.826 0.000 0.964 102 E CA -1.208 54.713 56.400 -0.799 0.000 0.777 102 E CB 1.970 31.512 29.700 -0.264 0.000 1.249 102 E HN 0.517 nan 8.360 nan 0.000 0.449 103 S N 0.394 115.767 115.700 -0.546 0.000 2.596 103 S HA 0.157 4.627 4.470 0.000 0.000 0.305 103 S C -0.144 174.295 174.600 -0.268 0.000 1.086 103 S CA 0.051 57.990 58.200 -0.435 0.000 0.909 103 S CB 0.998 63.865 63.200 -0.555 0.000 1.106 103 S HN 0.775 nan 8.310 nan 0.000 0.450 104 S N 3.163 118.777 115.700 -0.145 0.000 2.496 104 S HA 0.258 4.728 4.470 0.000 0.000 0.224 104 S C 0.641 175.204 174.600 -0.062 0.000 0.996 104 S CA 0.334 58.520 58.200 -0.023 0.000 0.927 104 S CB -0.140 63.128 63.200 0.114 0.000 0.774 104 S HN 0.457 nan 8.310 nan 0.000 0.524 105 K N 1.523 121.776 120.400 -0.245 0.000 3.029 105 K HA 0.492 4.812 4.320 0.000 0.000 0.169 105 K C -2.570 173.915 176.600 -0.191 0.000 1.090 105 K CA -2.520 53.690 56.287 -0.129 0.000 0.883 105 K CB 0.861 33.385 32.500 0.040 0.000 1.080 105 K HN -0.089 nan 8.250 nan 0.000 0.613 106 P HA -0.253 nan 4.420 nan 0.000 0.221 106 P C 0.206 177.610 177.300 0.173 0.000 1.153 106 P CA 1.327 64.476 63.100 0.082 0.000 0.858 106 P CB 0.227 32.016 31.700 0.149 0.000 0.783 107 N N -1.595 117.168 118.700 0.105 0.000 2.336 107 N HA 0.005 4.745 4.740 0.000 0.000 0.189 107 N C 1.191 176.762 175.510 0.102 0.000 1.113 107 N CA 0.554 53.662 53.050 0.097 0.000 0.858 107 N CB 0.271 38.793 38.487 0.057 0.000 0.970 107 N HN 0.388 nan 8.380 nan 0.000 0.471 108 E N -0.664 119.627 120.200 0.151 0.000 2.306 108 E HA 0.054 4.404 4.350 0.000 0.000 0.201 108 E C -0.296 176.562 176.600 0.429 0.000 0.874 108 E CA 0.275 56.813 56.400 0.230 0.000 0.972 108 E CB 0.590 30.441 29.700 0.252 0.000 0.957 108 E HN 0.309 nan 8.360 nan 0.000 0.492 109 Y N -0.959 119.557 120.300 0.360 0.000 2.625 109 Y HA 0.757 5.307 4.550 0.001 0.000 0.338 109 Y C -1.666 174.406 175.900 0.286 0.000 1.123 109 Y CA -1.688 56.655 58.100 0.406 0.000 1.046 109 Y CB 1.137 39.705 38.460 0.180 0.000 1.299 109 Y HN -0.150 nan 8.280 nan 0.000 0.464 110 A N 2.628 125.576 122.820 0.214 0.000 2.422 110 A HA 0.713 5.033 4.320 0.000 0.000 0.302 110 A C -1.565 175.919 177.584 -0.166 0.000 1.041 110 A CA -1.016 50.941 52.037 -0.134 0.000 0.708 110 A CB 1.712 20.321 19.000 -0.651 0.000 1.257 110 A HN 0.729 nan 8.150 nan 0.000 0.414 111 K N 1.664 121.884 120.400 -0.299 0.000 2.323 111 K HA 0.662 4.983 4.320 0.000 0.000 0.259 111 K C -1.940 174.355 176.600 -0.508 0.000 0.947 111 K CA -0.269 55.825 56.287 -0.320 0.000 0.819 111 K CB 0.906 33.361 32.500 -0.075 0.000 1.109 111 K HN 0.564 nan 8.250 nan 0.000 0.429 112 F N 4.813 124.615 119.950 -0.246 0.000 2.460 112 F HA 0.385 4.913 4.527 0.001 0.000 0.341 112 F C -0.409 175.347 175.800 -0.074 0.000 1.130 112 F CA -0.961 56.996 58.000 -0.071 0.000 0.962 112 F CB 1.029 39.986 39.000 -0.071 0.000 1.171 112 F HN 0.271 nan 8.300 nan 0.000 0.436 113 I N 4.811 125.552 120.570 0.285 0.000 2.315 113 I HA 0.266 4.436 4.170 0.000 0.000 0.291 113 I C -0.706 175.635 176.117 0.372 0.000 1.006 113 I CA -0.622 60.775 61.300 0.162 0.000 1.265 113 I CB 0.165 38.251 38.000 0.144 0.000 1.387 113 I HN 0.211 nan 8.210 nan 0.000 0.475 114 F N 6.311 126.180 119.950 -0.134 0.000 2.420 114 F HA 0.381 4.908 4.527 0.000 0.000 0.342 114 F C -0.322 175.303 175.800 -0.291 0.000 1.113 114 F CA -1.343 56.600 58.000 -0.096 0.000 1.059 114 F CB 0.581 39.512 39.000 -0.116 0.000 1.128 114 F HN 0.288 nan 8.300 nan 0.000 0.475 115 Y N 2.346 122.826 120.300 0.300 0.000 2.587 115 Y HA 0.191 4.741 4.550 0.001 0.000 0.328 115 Y C 0.636 176.585 175.900 0.083 0.000 0.980 115 Y CA -0.485 57.705 58.100 0.151 0.000 1.272 115 Y CB 0.771 39.379 38.460 0.247 0.000 1.094 115 Y HN 0.503 nan 8.280 nan 0.000 0.503 116 N N 3.377 122.093 118.700 0.027 0.000 2.434 116 N HA 0.140 4.880 4.740 0.000 0.000 0.272 116 N C -1.735 173.728 175.510 -0.078 0.000 1.040 116 N CA -0.213 52.859 53.050 0.037 0.000 0.956 116 N CB 0.625 39.069 38.487 -0.073 0.000 1.108 116 N HN 0.477 nan 8.380 nan 0.000 0.481 117 Y N 2.157 122.559 120.300 0.169 0.000 2.328 117 Y HA 0.311 4.861 4.550 0.000 0.000 0.333 117 Y C -0.281 175.761 175.900 0.236 0.000 0.958 117 Y CA -0.734 57.467 58.100 0.168 0.000 1.167 117 Y CB 0.946 39.487 38.460 0.136 0.000 1.151 117 Y HN 0.587 nan 8.280 nan 0.000 0.470 118 H N 2.222 121.404 119.070 0.186 0.000 3.026 118 H HA 0.267 4.824 4.556 0.000 0.000 0.352 118 H C -0.702 174.687 175.328 0.101 0.000 1.090 118 H CA -1.291 54.841 56.048 0.141 0.000 1.268 118 H CB 1.169 31.020 29.762 0.147 0.000 1.816 118 H HN 0.649 nan 8.280 nan 0.000 0.518 119 D N 3.938 124.222 120.400 -0.195 0.000 2.737 119 D HA -0.196 4.444 4.640 0.000 0.000 0.233 119 D C 1.132 177.422 176.300 -0.016 0.000 1.155 119 D CA 1.814 55.730 54.000 -0.141 0.000 0.667 119 D CB -1.152 39.545 40.800 -0.172 0.000 1.060 119 D HN 1.130 nan 8.370 nan 0.000 0.427 120 G N -0.562 108.263 108.800 0.041 0.000 2.189 120 G HA2 -0.376 3.585 3.960 0.000 0.000 0.267 120 G HA3 -0.376 3.585 3.960 0.000 0.000 0.267 120 G C 0.345 175.291 174.900 0.077 0.000 0.975 120 G CA 1.005 46.145 45.100 0.066 0.000 0.644 120 G HN 0.485 nan 8.290 nan 0.000 0.537 121 K N -0.062 120.381 120.400 0.072 0.000 2.123 121 K HA 0.628 4.948 4.320 0.000 0.000 0.259 121 K C -0.185 176.425 176.600 0.017 0.000 0.960 121 K CA -0.779 55.535 56.287 0.045 0.000 0.872 121 K CB 2.602 35.121 32.500 0.031 0.000 1.079 121 K HN 0.023 nan 8.250 nan 0.000 0.440 122 V N 2.601 122.487 119.914 -0.048 0.000 2.398 122 V HA 0.297 4.418 4.120 0.000 0.000 0.286 122 V C -0.489 175.530 176.094 -0.126 0.000 1.026 122 V CA -0.782 61.402 62.300 -0.193 0.000 0.868 122 V CB 1.210 32.908 31.823 -0.209 0.000 0.982 122 V HN 0.801 nan 8.190 nan 0.000 0.443 123 N N 1.672 120.282 118.700 -0.150 0.000 2.321 123 N HA 0.728 5.468 4.740 0.000 0.000 0.290 123 N C -1.529 173.905 175.510 -0.127 0.000 1.212 123 N CA -0.566 52.409 53.050 -0.124 0.000 0.767 123 N CB 2.737 41.137 38.487 -0.145 0.000 1.494 123 N HN 0.533 nan 8.380 nan 0.000 0.479 124 V N 1.439 121.278 119.914 -0.126 0.000 2.540 124 V HA 0.692 4.812 4.120 0.000 0.000 0.302 124 V C -1.453 174.482 176.094 -0.265 0.000 1.035 124 V CA -0.343 61.847 62.300 -0.182 0.000 0.873 124 V CB 1.367 33.165 31.823 -0.041 0.000 0.992 124 V HN 0.384 nan 8.190 nan 0.000 0.428 125 V N 6.887 126.586 119.914 -0.358 0.000 2.409 125 V HA 0.810 4.930 4.120 0.000 0.000 0.290 125 V C 0.342 176.142 176.094 -0.490 0.000 1.017 125 V CA -0.087 61.947 62.300 -0.443 0.000 0.841 125 V CB 1.334 32.786 31.823 -0.620 0.000 1.003 125 V HN 1.169 nan 8.190 nan 0.000 0.426 126 A N 5.109 127.653 122.820 -0.460 0.000 2.317 126 A HA 0.774 5.095 4.320 0.000 0.000 0.327 126 A C -0.231 177.239 177.584 -0.190 0.000 1.178 126 A CA -0.697 51.139 52.037 -0.335 0.000 0.817 126 A CB 0.660 19.355 19.000 -0.509 0.000 1.189 126 A HN 0.794 nan 8.150 nan 0.000 0.489 127 N N 1.499 120.019 118.700 -0.301 0.000 2.284 127 N HA 0.449 5.190 4.740 0.000 0.000 0.300 127 N C -1.793 173.336 175.510 -0.634 0.000 1.047 127 N CA -0.548 52.219 53.050 -0.472 0.000 0.821 127 N CB 2.446 40.462 38.487 -0.784 0.000 1.337 127 N HN 0.468 nan 8.380 nan 0.000 0.482 128 L N 3.307 124.137 121.223 -0.655 0.000 2.318 128 L HA 0.538 4.879 4.340 0.000 0.000 0.277 128 L C -1.369 175.415 176.870 -0.143 0.000 1.008 128 L CA -0.385 54.057 54.840 -0.664 0.000 0.846 128 L CB 0.012 41.397 42.059 -1.124 0.000 1.220 128 L HN 0.449 nan 8.230 nan 0.000 0.423 129 F N 2.710 122.628 119.950 -0.053 0.000 2.432 129 F HA 0.792 5.319 4.527 0.000 0.000 0.329 129 F C 1.045 177.031 175.800 0.311 0.000 1.076 129 F CA -0.827 57.227 58.000 0.090 0.000 1.018 129 F CB 2.165 41.115 39.000 -0.083 0.000 1.201 129 F HN 0.572 nan 8.300 nan 0.000 0.489 130 G N 1.045 110.269 108.800 0.706 0.000 2.659 130 G HA2 0.330 4.291 3.960 0.000 0.000 0.296 130 G HA3 0.330 4.291 3.960 0.000 0.000 0.296 130 G C -0.060 175.205 174.900 0.608 0.000 1.369 130 G CA -0.683 44.806 45.100 0.649 0.000 0.937 130 G HN 0.455 nan 8.290 nan 0.000 0.485 131 R N -0.427 120.267 120.500 0.324 0.000 2.152 131 R HA -0.007 4.333 4.340 0.000 0.000 0.232 131 R C 1.425 177.864 176.300 0.232 0.000 1.117 131 R CA 1.310 57.418 56.100 0.013 0.000 0.981 131 R CB -0.606 29.631 30.300 -0.106 0.000 0.870 131 R HN 0.703 nan 8.270 nan 0.000 0.451 132 T N -2.231 112.449 114.554 0.209 0.000 2.932 132 T HA 0.336 4.687 4.350 0.000 0.000 0.289 132 T C -2.140 172.438 174.700 -0.204 0.000 1.039 132 T CA -2.105 59.993 62.100 -0.004 0.000 1.024 132 T CB 2.831 71.682 68.868 -0.028 0.000 1.090 132 T HN -0.161 nan 8.240 nan 0.000 0.496 133 P HA -0.024 nan 4.420 nan 0.000 0.234 133 P C -0.079 177.171 177.300 -0.082 0.000 1.162 133 P CA 0.771 63.594 63.100 -0.461 0.000 0.759 133 P CB 0.013 31.444 31.700 -0.448 0.000 0.813 134 N N -0.856 117.820 118.700 -0.039 0.000 2.591 134 N HA 0.373 5.114 4.740 0.000 0.000 0.263 134 N C -1.553 173.980 175.510 0.039 0.000 1.308 134 N CA -0.591 52.468 53.050 0.014 0.000 0.837 134 N CB 1.375 39.858 38.487 -0.006 0.000 1.548 134 N HN -0.189 nan 8.380 nan 0.000 0.493 135 L N 0.767 122.011 121.223 0.034 0.000 2.323 135 L HA 0.498 4.839 4.340 0.000 0.000 0.265 135 L C 0.800 177.676 176.870 0.010 0.000 1.012 135 L CA -0.919 53.938 54.840 0.029 0.000 0.820 135 L CB 1.802 43.856 42.059 -0.007 0.000 1.334 135 L HN 0.716 nan 8.230 nan 0.000 0.427 136 S N 0.097 115.805 115.700 0.014 0.000 2.566 136 S HA 0.019 4.489 4.470 0.000 0.000 0.280 136 S C 0.801 175.399 174.600 -0.005 0.000 1.343 136 S CA -0.349 57.857 58.200 0.010 0.000 1.036 136 S CB 0.475 63.687 63.200 0.020 0.000 0.866 136 S HN 0.667 nan 8.310 nan 0.000 0.526 137 N N 2.273 120.974 118.700 0.002 0.000 2.166 137 N HA -0.130 4.610 4.740 0.000 0.000 0.186 137 N C 2.235 177.743 175.510 -0.002 0.000 1.019 137 N CA 1.649 54.701 53.050 0.003 0.000 0.856 137 N CB -1.084 37.407 38.487 0.007 0.000 0.993 137 N HN 0.954 nan 8.380 nan 0.000 0.426 138 E N 1.811 122.009 120.200 -0.003 0.000 2.085 138 E HA -0.130 4.220 4.350 0.000 0.000 0.194 138 E C 2.050 178.634 176.600 -0.026 0.000 0.994 138 E CA 1.146 57.542 56.400 -0.006 0.000 0.801 138 E CB -0.784 28.918 29.700 0.003 0.000 0.743 138 E HN 0.377 nan 8.360 nan 0.000 0.453 139 I N 0.045 120.579 120.570 -0.059 0.000 2.142 139 I HA -0.258 3.912 4.170 0.000 0.000 0.240 139 I C 2.747 178.793 176.117 -0.118 0.000 1.078 139 I CA 1.857 63.061 61.300 -0.159 0.000 1.343 139 I CB -0.210 37.624 38.000 -0.277 0.000 1.046 139 I HN 0.197 nan 8.210 nan 0.000 0.405 140 K N 1.156 121.516 120.400 -0.066 0.000 2.057 140 K HA -0.187 4.133 4.320 0.000 0.000 0.207 140 K C 2.553 179.200 176.600 0.077 0.000 1.049 140 K CA 1.897 58.190 56.287 0.010 0.000 0.931 140 K CB -0.355 32.152 32.500 0.012 0.000 0.714 140 K HN 0.289 nan 8.250 nan 0.000 0.440 141 K N 1.696 122.117 120.400 0.035 0.000 2.032 141 K HA -0.141 4.180 4.320 0.000 0.000 0.209 141 K C 2.063 178.680 176.600 0.029 0.000 1.048 141 K CA 1.573 57.879 56.287 0.031 0.000 0.927 141 K CB -0.623 31.884 32.500 0.011 0.000 0.712 141 K HN 0.020 nan 8.250 nan 0.000 0.441 142 R N -1.042 119.469 120.500 0.018 0.000 2.096 142 R HA -0.007 4.334 4.340 0.000 0.000 0.235 142 R C 2.162 178.475 176.300 0.021 0.000 1.127 142 R CA 1.583 57.683 56.100 -0.001 0.000 0.968 142 R CB -0.690 29.603 30.300 -0.012 0.000 0.861 142 R HN 0.561 nan 8.270 nan 0.000 0.440 143 F N 1.808 121.712 119.950 -0.078 0.000 2.102 143 F HA -0.185 4.343 4.527 0.000 0.000 0.298 143 F C 2.401 178.233 175.800 0.052 0.000 1.105 143 F CA 1.999 59.987 58.000 -0.021 0.000 1.239 143 F CB -0.335 38.651 39.000 -0.023 0.000 0.991 143 F HN 0.124 nan 8.300 nan 0.000 0.474 144 E N -0.020 120.243 120.200 0.105 0.000 2.051 144 E HA -0.250 4.100 4.350 0.000 0.000 0.192 144 E C 2.177 178.741 176.600 -0.060 0.000 0.991 144 E CA 1.625 58.041 56.400 0.027 0.000 0.799 144 E CB -0.245 29.500 29.700 0.075 0.000 0.748 144 E HN 0.571 nan 8.360 nan 0.000 0.449 145 E N 0.190 120.348 120.200 -0.070 0.000 2.058 145 E HA -0.211 4.139 4.350 0.000 0.000 0.194 145 E C 1.900 178.372 176.600 -0.212 0.000 0.997 145 E CA 1.405 57.741 56.400 -0.106 0.000 0.801 145 E CB -0.024 29.626 29.700 -0.083 0.000 0.746 145 E HN 0.284 nan 8.360 nan 0.000 0.450 146 D N -0.290 119.920 120.400 -0.316 0.000 2.133 146 D HA -0.179 4.461 4.640 0.000 0.000 0.195 146 D C 1.505 177.318 176.300 -0.811 0.000 0.997 146 D CA 1.171 54.838 54.000 -0.556 0.000 0.840 146 D CB -0.177 40.204 40.800 -0.698 0.000 0.947 146 D HN 0.165 nan 8.370 nan 0.000 0.452 147 F N -0.423 119.219 119.950 -0.514 0.000 2.619 147 F HA 0.128 4.655 4.527 0.001 0.000 0.293 147 F C 2.291 177.810 175.800 -0.469 0.000 1.119 147 F CA 0.142 57.691 58.000 -0.752 0.000 1.445 147 F CB -0.132 38.237 39.000 -1.051 0.000 1.119 147 F HN -0.134 nan 8.300 nan 0.000 0.573 148 M N 0.013 119.532 119.600 -0.135 0.000 2.132 148 M HA -0.173 4.307 4.480 0.000 0.000 0.263 148 M C 1.630 177.894 176.300 -0.060 0.000 1.065 148 M CA 1.255 56.536 55.300 -0.031 0.000 1.122 148 M CB -0.962 31.622 32.600 -0.027 0.000 1.365 148 M HN 0.116 nan 8.290 nan 0.000 0.411 149 N N 0.557 119.173 118.700 -0.140 0.000 2.364 149 N HA -0.107 4.633 4.740 0.000 0.000 0.183 149 N C 1.111 176.550 175.510 -0.117 0.000 1.022 149 N CA 0.878 53.851 53.050 -0.128 0.000 0.883 149 N CB -0.278 38.108 38.487 -0.167 0.000 0.965 149 N HN 0.404 nan 8.380 nan 0.000 0.438 150 R N -0.119 120.280 120.500 -0.169 0.000 2.449 150 R HA 0.179 4.519 4.340 0.000 0.000 0.262 150 R C 0.751 177.117 176.300 0.110 0.000 1.006 150 R CA 0.277 56.321 56.100 -0.093 0.000 1.104 150 R CB 0.117 30.278 30.300 -0.232 0.000 1.206 150 R HN 0.161 nan 8.270 nan 0.000 0.538 151 G N 0.512 109.382 108.800 0.116 0.000 2.176 151 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 151 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 151 G C 0.198 175.289 174.900 0.318 0.000 0.979 151 G CA -0.405 44.805 45.100 0.184 0.000 0.641 151 G HN 0.320 nan 8.290 nan 0.000 0.530 152 F N 0.785 120.742 119.950 0.011 0.000 2.410 152 F HA 0.535 5.062 4.527 0.001 0.000 0.334 152 F C 1.516 177.312 175.800 -0.006 0.000 1.134 152 F CA -0.679 57.322 58.000 0.002 0.000 1.227 152 F CB 0.590 39.597 39.000 0.012 0.000 1.194 152 F HN -0.036 nan 8.300 nan 0.000 0.571 153 R N 0.770 121.355 120.500 0.142 0.000 2.700 153 R HA 0.316 4.656 4.340 0.000 0.000 0.253 153 R C 1.243 177.587 176.300 0.073 0.000 1.091 153 R CA -0.893 55.253 56.100 0.077 0.000 1.104 153 R CB 0.995 31.309 30.300 0.024 0.000 1.202 153 R HN 0.618 nan 8.270 nan 0.000 0.532 154 R N 1.241 121.771 120.500 0.050 0.000 2.117 154 R HA -0.161 4.179 4.340 0.000 0.000 0.243 154 R C 1.089 177.411 176.300 0.036 0.000 1.143 154 R CA 1.908 58.035 56.100 0.045 0.000 0.968 154 R CB 0.091 30.411 30.300 0.033 0.000 0.863 154 R HN 0.573 nan 8.270 nan 0.000 0.444 155 E N -0.380 119.830 120.200 0.017 0.000 2.516 155 E HA -0.106 4.244 4.350 0.000 0.000 0.199 155 E C 0.339 176.931 176.600 -0.013 0.000 1.069 155 E CA 0.713 57.115 56.400 0.003 0.000 0.876 155 E CB -0.164 29.531 29.700 -0.009 0.000 0.843 155 E HN 0.439 nan 8.360 nan 0.000 0.530 156 N N 0.350 119.043 118.700 -0.011 0.000 2.236 156 N HA 0.208 4.948 4.740 0.000 0.000 0.196 156 N C -0.201 175.325 175.510 0.027 0.000 1.114 156 N CA 0.137 53.157 53.050 -0.050 0.000 0.859 156 N CB 0.698 39.091 38.487 -0.156 0.000 0.982 156 N HN 0.121 nan 8.380 nan 0.000 0.493 157 I N 1.536 122.143 120.570 0.061 0.000 2.437 157 I HA 0.273 4.443 4.170 0.000 0.000 0.279 157 I C -1.078 175.085 176.117 0.076 0.000 1.028 157 I CA -0.463 60.885 61.300 0.080 0.000 1.142 157 I CB 1.295 39.353 38.000 0.098 0.000 1.266 157 I HN -0.225 nan 8.210 nan 0.000 0.461 158 L N 5.231 126.500 121.223 0.076 0.000 2.294 158 L HA 0.395 4.735 4.340 0.000 0.000 0.283 158 L C -0.101 176.828 176.870 0.098 0.000 1.015 158 L CA -0.548 54.339 54.840 0.078 0.000 0.831 158 L CB 1.228 43.325 42.059 0.063 0.000 1.217 158 L HN 0.511 nan 8.230 nan 0.000 0.420 159 D N 4.551 125.008 120.400 0.095 0.000 2.339 159 D HA 0.125 4.766 4.640 0.000 0.000 0.256 159 D C 0.693 177.056 176.300 0.105 0.000 1.214 159 D CA -0.104 53.953 54.000 0.095 0.000 0.877 159 D CB 1.330 42.177 40.800 0.079 0.000 1.111 159 D HN 0.596 nan 8.370 nan 0.000 0.478 160 I N 1.050 121.699 120.570 0.133 0.000 4.082 160 I HA 0.073 4.244 4.170 0.000 0.000 0.337 160 I C 1.575 177.819 176.117 0.212 0.000 1.352 160 I CA -0.340 61.070 61.300 0.183 0.000 1.097 160 I CB 0.179 38.327 38.000 0.245 0.000 1.048 160 I HN 0.177 nan 8.210 nan 0.000 0.393 161 S N 1.228 117.021 115.700 0.154 0.000 2.419 161 S HA -0.168 4.302 4.470 0.000 0.000 0.235 161 S C 1.534 176.175 174.600 0.068 0.000 1.019 161 S CA 1.466 59.744 58.200 0.130 0.000 0.982 161 S CB -0.499 62.747 63.200 0.077 0.000 0.789 161 S HN 0.708 nan 8.310 nan 0.000 0.490 162 E N 1.488 121.725 120.200 0.060 0.000 2.021 162 E HA 0.049 4.400 4.350 0.000 0.000 0.189 162 E C 1.127 177.731 176.600 0.007 0.000 0.980 162 E CA 0.794 57.208 56.400 0.024 0.000 0.803 162 E CB -0.528 29.190 29.700 0.030 0.000 0.766 162 E HN 0.597 nan 8.360 nan 0.000 0.449 163 V N 2.060 121.999 119.914 0.043 0.000 2.999 163 V HA -0.011 4.109 4.120 0.000 0.000 0.307 163 V C 0.111 176.177 176.094 -0.045 0.000 1.084 163 V CA -0.695 61.620 62.300 0.026 0.000 1.155 163 V CB 0.568 32.438 31.823 0.078 0.000 0.975 163 V HN 0.182 nan 8.190 nan 0.000 0.490 164 D N 3.007 123.353 120.400 -0.091 0.000 2.308 164 D HA 0.365 5.005 4.640 0.000 0.000 0.251 164 D C -0.283 175.885 176.300 -0.219 0.000 1.127 164 D CA -0.094 53.779 54.000 -0.211 0.000 0.876 164 D CB 1.097 41.811 40.800 -0.143 0.000 1.176 164 D HN 1.076 nan 8.370 nan 0.000 0.446 165 H N -0.897 117.975 119.070 -0.331 0.000 2.960 165 H HA 0.420 4.977 4.556 0.001 0.000 0.338 165 H C -0.092 174.898 175.328 -0.563 0.000 1.261 165 H CA -0.971 54.679 56.048 -0.664 0.000 1.136 165 H CB 0.027 28.903 29.762 -1.476 0.000 1.875 165 H HN 0.439 nan 8.280 nan 0.000 0.550 166 c N 0.000 118.369 118.600 -0.384 0.000 2.653 166 c HA 0.000 4.570 4.570 0.000 0.000 0.325 166 c CA 0.000 56.272 56.329 -0.096 0.000 1.963 166 c CB 0.000 42.564 42.510 0.090 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568