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 1mco_1_L DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATEVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.322 177.300 0.037 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 S N 1.664 117.388 115.700 0.040 0.000 2.549 2 S HA 0.621 5.091 4.470 0.000 0.000 0.279 2 S C 0.267 174.893 174.600 0.043 0.000 1.321 2 S CA -0.027 58.196 58.200 0.038 0.000 1.054 2 S CB 1.364 64.589 63.200 0.041 0.000 0.899 2 S HN 0.594 nan 8.310 nan 0.000 0.497 3 A N 2.786 125.625 122.820 0.031 0.000 2.330 3 A HA 0.650 4.970 4.320 0.000 0.000 0.327 3 A C -0.595 176.999 177.584 0.016 0.000 1.155 3 A CA -0.781 51.269 52.037 0.021 0.000 0.803 3 A CB 0.343 19.352 19.000 0.015 0.000 1.208 3 A HN 0.651 nan 8.150 nan 0.000 0.477 4 L N 2.293 123.519 121.223 0.004 0.000 2.369 4 L HA 0.270 4.610 4.340 0.000 0.000 0.279 4 L C 0.555 177.427 176.870 0.003 0.000 1.108 4 L CA 0.837 55.678 54.840 0.002 0.000 0.852 4 L CB 0.803 42.850 42.059 -0.020 0.000 1.169 4 L HN 0.699 nan 8.230 nan 0.000 0.452 5 T N 4.554 119.119 114.554 0.019 0.000 2.727 5 T HA 0.262 4.612 4.350 0.000 0.000 0.295 5 T C 0.132 174.855 174.700 0.038 0.000 0.915 5 T CA -0.323 61.791 62.100 0.024 0.000 1.066 5 T CB 0.044 68.926 68.868 0.023 0.000 0.891 5 T HN 0.459 nan 8.240 nan 0.000 0.516 6 Q N 3.212 123.033 119.800 0.036 0.000 2.245 6 Q HA 0.325 4.665 4.340 0.000 0.000 0.256 6 Q C -2.301 173.718 176.000 0.032 0.000 0.942 6 Q CA -2.306 53.529 55.803 0.053 0.000 0.896 6 Q CB 1.157 29.926 28.738 0.052 0.000 1.272 6 Q HN 0.371 nan 8.270 nan 0.000 0.442 7 P HA -0.038 nan 4.420 nan 0.000 0.264 7 P C -2.209 175.088 177.300 -0.005 0.000 1.183 7 P CA -0.672 62.431 63.100 0.005 0.000 0.763 7 P CB 0.206 31.902 31.700 -0.007 0.000 0.807 8 P HA -0.026 nan 4.420 nan 0.000 0.221 8 P C -0.109 177.175 177.300 -0.027 0.000 1.155 8 P CA 0.879 63.970 63.100 -0.015 0.000 0.812 8 P CB 0.306 32.000 31.700 -0.010 0.000 0.801 9 S N -1.860 113.822 115.700 -0.030 0.000 2.607 9 S HA 0.834 5.305 4.470 0.000 0.000 0.273 9 S C -1.351 173.220 174.600 -0.049 0.000 1.148 9 S CA -0.794 57.382 58.200 -0.041 0.000 0.833 9 S CB 2.135 65.314 63.200 -0.035 0.000 1.130 9 S HN 0.111 nan 8.310 nan 0.000 0.470 10 A N 0.862 123.643 122.820 -0.065 0.000 2.517 10 A HA 0.837 5.157 4.320 0.000 0.000 0.297 10 A C -0.737 176.797 177.584 -0.083 0.000 1.050 10 A CA -0.633 51.357 52.037 -0.078 0.000 0.694 10 A CB 1.637 20.574 19.000 -0.105 0.000 1.277 10 A HN 0.882 nan 8.150 nan 0.000 0.400 11 S N -0.218 115.438 115.700 -0.073 0.000 2.526 11 S HA 0.895 5.365 4.470 0.000 0.000 0.293 11 S C -0.045 174.513 174.600 -0.069 0.000 1.092 11 S CA -0.099 58.062 58.200 -0.066 0.000 0.980 11 S CB 2.004 65.176 63.200 -0.047 0.000 1.048 11 S HN 1.663 nan 8.310 nan 0.000 0.483 12 G N 0.973 109.732 108.800 -0.068 0.000 2.667 12 G HA2 0.579 4.539 3.960 0.000 0.000 0.298 12 G HA3 0.579 4.539 3.960 0.000 0.000 0.298 12 G C -0.889 173.982 174.900 -0.047 0.000 1.377 12 G CA -0.616 44.446 45.100 -0.064 0.000 0.964 12 G HN 0.634 nan 8.290 nan 0.000 0.493 13 S N 0.695 116.372 115.700 -0.040 0.000 2.614 13 S HA 0.403 4.873 4.470 0.000 0.000 0.265 13 S C 0.408 174.992 174.600 -0.028 0.000 1.303 13 S CA -0.762 57.421 58.200 -0.028 0.000 1.000 13 S CB 0.914 64.100 63.200 -0.024 0.000 0.935 13 S HN 0.435 nan 8.310 nan 0.000 0.551 14 L N 2.158 123.370 121.223 -0.018 0.000 2.534 14 L HA 0.268 4.608 4.340 0.000 0.000 0.271 14 L C 1.434 178.295 176.870 -0.016 0.000 1.178 14 L CA 1.182 56.014 54.840 -0.013 0.000 0.907 14 L CB -0.768 41.289 42.059 -0.003 0.000 1.164 14 L HN 1.177 nan 8.230 nan 0.000 0.482 15 G N 3.217 112.006 108.800 -0.019 0.000 2.141 15 G HA2 -0.198 3.762 3.960 0.000 0.000 0.195 15 G HA3 -0.198 3.762 3.960 0.000 0.000 0.195 15 G C -0.053 174.829 174.900 -0.029 0.000 1.012 15 G CA -0.010 45.078 45.100 -0.020 0.000 0.696 15 G HN 0.599 nan 8.290 nan 0.000 0.508 16 Q N -0.504 119.272 119.800 -0.040 0.000 2.484 16 Q HA 0.691 5.031 4.340 0.000 0.000 0.285 16 Q C -0.734 175.224 176.000 -0.071 0.000 1.097 16 Q CA -0.638 55.135 55.803 -0.051 0.000 0.802 16 Q CB 1.673 30.380 28.738 -0.051 0.000 1.444 16 Q HN 0.202 nan 8.270 nan 0.000 0.429 17 S N 1.062 116.714 115.700 -0.081 0.000 2.422 17 S HA 0.418 4.888 4.470 0.000 0.000 0.308 17 S C -0.755 173.768 174.600 -0.128 0.000 1.097 17 S CA -0.552 57.584 58.200 -0.107 0.000 1.099 17 S CB 1.086 64.229 63.200 -0.095 0.000 0.976 17 S HN 0.367 nan 8.310 nan 0.000 0.471 18 V N 4.162 123.973 119.914 -0.172 0.000 2.394 18 V HA 0.493 4.613 4.120 0.000 0.000 0.282 18 V C 0.258 176.206 176.094 -0.242 0.000 1.031 18 V CA -0.431 61.750 62.300 -0.199 0.000 0.881 18 V CB 1.709 33.392 31.823 -0.233 0.000 0.982 18 V HN 0.864 nan 8.190 nan 0.000 0.451 19 T N 5.914 120.343 114.554 -0.209 0.000 2.912 19 T HA 0.805 5.155 4.350 0.000 0.000 0.288 19 T C -0.515 174.062 174.700 -0.205 0.000 1.030 19 T CA -0.315 61.652 62.100 -0.222 0.000 1.020 19 T CB 1.859 70.629 68.868 -0.163 0.000 1.056 19 T HN 0.375 nan 8.240 nan 0.000 0.480 20 I N 1.091 121.526 120.570 -0.226 0.000 3.074 20 I HA 0.668 4.838 4.170 0.000 0.000 0.310 20 I C -0.170 175.897 176.117 -0.083 0.000 1.153 20 I CA -0.561 60.651 61.300 -0.146 0.000 0.993 20 I CB 2.484 40.383 38.000 -0.169 0.000 1.237 20 I HN 0.717 nan 8.210 nan 0.000 0.443 21 S N 1.958 117.704 115.700 0.077 0.000 2.806 21 S HA 0.782 5.252 4.470 0.000 0.000 0.306 21 S C -1.689 173.113 174.600 0.337 0.000 1.167 21 S CA -0.504 57.810 58.200 0.191 0.000 0.847 21 S CB 1.967 65.220 63.200 0.089 0.000 1.216 21 S HN 0.872 nan 8.310 nan 0.000 0.532 22 c N 2.363 121.134 118.600 0.284 0.000 3.080 22 c HA 0.585 5.155 4.570 0.000 0.000 0.388 22 c C -0.840 173.312 174.090 0.104 0.000 1.079 22 c CA -0.146 56.280 56.329 0.163 0.000 1.289 22 c CB -0.266 42.290 42.510 0.076 0.000 1.702 22 c HN 0.888 nan 8.230 nan 0.000 0.516 23 T N 5.050 119.644 114.554 0.067 0.000 2.744 23 T HA 0.560 4.910 4.350 0.000 0.000 0.291 23 T C 0.945 175.667 174.700 0.037 0.000 0.957 23 T CA 0.562 62.692 62.100 0.051 0.000 1.002 23 T CB 1.438 70.330 68.868 0.041 0.000 0.919 23 T HN 0.983 nan 8.240 nan 0.000 0.468 24 G N 2.127 110.950 108.800 0.038 0.000 2.485 24 G HA2 0.515 4.475 3.960 0.000 0.000 0.260 24 G HA3 0.515 4.475 3.960 0.000 0.000 0.260 24 G C -0.599 174.320 174.900 0.031 0.000 1.459 24 G CA -0.340 44.782 45.100 0.036 0.000 1.060 24 G HN 0.640 nan 8.290 nan 0.000 0.546 25 T N -0.921 113.652 114.554 0.032 0.000 3.483 25 T HA 0.363 4.713 4.350 0.000 0.000 0.329 25 T C 1.062 175.771 174.700 0.015 0.000 1.014 25 T CA 0.153 62.266 62.100 0.023 0.000 1.056 25 T CB 1.292 70.178 68.868 0.029 0.000 1.090 25 T HN 1.033 nan 8.240 nan 0.000 0.460 26 S N 3.184 118.879 115.700 -0.008 0.000 2.557 26 S HA -0.324 4.146 4.470 0.000 0.000 0.344 26 S C 2.008 176.562 174.600 -0.076 0.000 1.291 26 S CA 2.419 60.595 58.200 -0.041 0.000 1.306 26 S CB -1.413 61.762 63.200 -0.042 0.000 1.335 26 S HN 0.725 nan 8.310 nan 0.000 0.466 27 S N 2.818 118.491 115.700 -0.046 0.000 2.528 27 S HA 0.013 4.483 4.470 0.000 0.000 0.244 27 S C 1.080 175.736 174.600 0.093 0.000 0.982 27 S CA 1.305 59.488 58.200 -0.028 0.000 0.953 27 S CB -0.728 62.477 63.200 0.008 0.000 0.754 27 S HN 0.969 nan 8.310 nan 0.000 0.529 28 D N -0.314 120.144 120.400 0.096 0.000 3.112 28 D HA 0.126 4.766 4.640 0.000 0.000 0.212 28 D C 1.565 177.975 176.300 0.183 0.000 1.376 28 D CA -0.305 53.827 54.000 0.220 0.000 1.411 28 D CB -0.566 40.340 40.800 0.176 0.000 0.965 28 D HN -0.052 nan 8.370 nan 0.000 0.192 29 V N 0.783 120.767 119.914 0.118 0.000 2.282 29 V HA -0.083 4.037 4.120 0.000 0.000 0.249 29 V C 2.489 178.624 176.094 0.067 0.000 1.057 29 V CA 2.504 64.865 62.300 0.101 0.000 1.032 29 V CB -1.144 30.720 31.823 0.068 0.000 0.645 29 V HN 0.608 nan 8.190 nan 0.000 0.447 30 G N -0.817 107.990 108.800 0.012 0.000 2.421 30 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 30 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 30 G C 1.516 176.349 174.900 -0.112 0.000 1.143 30 G CA 0.816 45.898 45.100 -0.030 0.000 0.784 30 G HN 0.589 nan 8.290 nan 0.000 0.541 31 G N 0.155 108.812 108.800 -0.238 0.000 2.524 31 G HA2 0.101 4.061 3.960 0.000 0.000 0.215 31 G HA3 0.101 4.061 3.960 0.000 0.000 0.215 31 G C 0.582 175.132 174.900 -0.584 0.000 1.239 31 G CA 0.620 45.380 45.100 -0.567 0.000 0.798 31 G HN 0.395 nan 8.290 nan 0.000 0.557 32 Y N -1.182 119.125 120.300 0.012 0.000 2.545 32 Y HA 0.505 5.056 4.550 0.000 0.000 0.324 32 Y C 0.952 176.898 175.900 0.076 0.000 1.220 32 Y CA -1.101 56.987 58.100 -0.020 0.000 1.290 32 Y CB 0.828 39.218 38.460 -0.117 0.000 1.355 32 Y HN -0.058 nan 8.280 nan 0.000 0.516 33 N N -1.035 117.843 118.700 0.297 0.000 2.336 33 N HA 0.020 4.760 4.740 0.000 0.000 0.189 33 N C -0.968 174.805 175.510 0.439 0.000 1.113 33 N CA 0.093 53.326 53.050 0.305 0.000 0.858 33 N CB -0.027 38.615 38.487 0.260 0.000 0.970 33 N HN 0.403 nan 8.380 nan 0.000 0.471 34 Y N 0.851 121.289 120.300 0.231 0.000 2.532 34 Y HA 0.214 4.764 4.550 0.000 0.000 0.337 34 Y C 0.297 176.274 175.900 0.129 0.000 1.274 34 Y CA -0.930 57.267 58.100 0.163 0.000 1.817 34 Y CB -0.697 37.830 38.460 0.111 0.000 1.769 34 Y HN -0.241 nan 8.280 nan 0.000 0.447 35 V N 2.188 122.217 119.914 0.191 0.000 2.459 35 V HA 0.538 4.658 4.120 0.000 0.000 0.295 35 V C -0.437 175.580 176.094 -0.128 0.000 1.029 35 V CA -0.459 61.851 62.300 0.017 0.000 0.874 35 V CB 1.797 33.666 31.823 0.077 0.000 0.985 35 V HN 0.529 nan 8.190 nan 0.000 0.438 36 S N 5.946 121.426 115.700 -0.368 0.000 2.707 36 S HA 0.480 4.950 4.470 0.000 0.000 0.312 36 S C -1.209 172.916 174.600 -0.792 0.000 1.116 36 S CA -0.494 57.419 58.200 -0.477 0.000 1.078 36 S CB 0.713 63.677 63.200 -0.393 0.000 0.997 36 S HN 0.680 nan 8.310 nan 0.000 0.477 37 W N 2.592 123.704 121.300 -0.314 0.000 2.365 37 W HA 0.608 5.268 4.660 0.000 0.000 0.316 37 W C -0.332 176.000 176.519 -0.311 0.000 1.164 37 W CA -0.385 56.868 57.345 -0.153 0.000 1.204 37 W CB 0.482 29.955 29.460 0.021 0.000 1.213 37 W HN 0.520 nan 8.180 nan 0.000 0.539 38 Y N 0.559 121.113 120.300 0.425 0.000 2.633 38 Y HA 0.413 4.963 4.550 0.000 0.000 0.339 38 Y C -0.364 175.653 175.900 0.195 0.000 1.045 38 Y CA -1.886 56.385 58.100 0.284 0.000 1.098 38 Y CB 2.121 40.721 38.460 0.234 0.000 1.296 38 Y HN 0.311 nan 8.280 nan 0.000 0.494 39 Q N 2.033 121.963 119.800 0.217 0.000 2.350 39 Q HA 0.272 4.612 4.340 0.000 0.000 0.255 39 Q C -1.745 174.189 176.000 -0.110 0.000 0.951 39 Q CA -0.562 55.106 55.803 -0.226 0.000 0.751 39 Q CB 1.736 30.262 28.738 -0.353 0.000 1.296 39 Q HN 0.781 nan 8.270 nan 0.000 0.453 40 Q N 2.911 122.647 119.800 -0.106 0.000 2.293 40 Q HA 0.304 4.644 4.340 0.000 0.000 0.261 40 Q C -1.368 174.539 176.000 -0.155 0.000 0.960 40 Q CA -0.596 55.199 55.803 -0.014 0.000 0.882 40 Q CB 1.180 30.029 28.738 0.184 0.000 1.275 40 Q HN 0.613 nan 8.270 nan 0.000 0.445 41 H N 1.731 120.808 119.070 0.011 0.000 2.511 41 H HA 0.306 4.862 4.556 0.000 0.000 0.328 41 H C -0.738 174.598 175.328 0.014 0.000 1.044 41 H CA -0.360 55.692 56.048 0.007 0.000 1.212 41 H CB 1.765 31.528 29.762 0.001 0.000 1.428 41 H HN 0.778 nan 8.280 nan 0.000 0.483 42 A N 2.859 125.764 122.820 0.142 0.000 2.729 42 A HA 0.342 4.662 4.320 0.000 0.000 0.291 42 A C 1.324 178.947 177.584 0.064 0.000 1.574 42 A CA 1.074 53.160 52.037 0.082 0.000 1.194 42 A CB -0.861 18.174 19.000 0.058 0.000 1.047 42 A HN 0.967 nan 8.150 nan 0.000 0.578 43 G N 1.608 110.441 108.800 0.054 0.000 3.845 43 G HA2 0.094 4.054 3.960 0.000 0.000 0.198 43 G HA3 0.094 4.054 3.960 0.000 0.000 0.198 43 G C 0.231 175.145 174.900 0.024 0.000 0.890 43 G CA 0.061 45.178 45.100 0.030 0.000 0.885 43 G HN 0.625 nan 8.290 nan 0.000 0.407 44 K N -0.160 120.261 120.400 0.035 0.000 2.283 44 K HA 0.811 5.132 4.320 0.000 0.000 0.257 44 K C -0.214 176.399 176.600 0.022 0.000 1.066 44 K CA -0.354 55.945 56.287 0.020 0.000 0.891 44 K CB 1.796 34.306 32.500 0.017 0.000 1.438 44 K HN 0.327 nan 8.250 nan 0.000 0.464 45 A N 1.215 124.033 122.820 -0.004 0.000 2.313 45 A HA 0.470 4.790 4.320 0.000 0.000 0.261 45 A C -2.309 175.251 177.584 -0.041 0.000 1.090 45 A CA -1.027 50.990 52.037 -0.032 0.000 0.807 45 A CB -0.652 18.311 19.000 -0.062 0.000 1.055 45 A HN 0.389 nan 8.150 nan 0.000 0.492 46 P HA 0.358 nan 4.420 nan 0.000 0.275 46 P C -0.435 176.794 177.300 -0.117 0.000 1.228 46 P CA -0.363 62.682 63.100 -0.092 0.000 0.786 46 P CB 0.592 32.179 31.700 -0.188 0.000 0.927 47 K N 1.721 122.111 120.400 -0.016 0.000 2.209 47 K HA 0.539 4.859 4.320 0.000 0.000 0.238 47 K C -1.202 175.496 176.600 0.164 0.000 1.028 47 K CA -1.053 55.253 56.287 0.031 0.000 0.935 47 K CB 0.706 33.236 32.500 0.049 0.000 1.162 47 K HN 0.185 nan 8.250 nan 0.000 0.485 48 V N 3.935 123.970 119.914 0.201 0.000 2.459 48 V HA 0.422 4.542 4.120 0.000 0.000 0.295 48 V C 0.313 176.536 176.094 0.216 0.000 1.029 48 V CA -0.222 62.288 62.300 0.350 0.000 0.874 48 V CB 0.981 32.957 31.823 0.255 0.000 0.985 48 V HN 0.773 nan 8.190 nan 0.000 0.438 49 I N 4.750 125.453 120.570 0.221 0.000 4.046 49 I HA 0.535 4.705 4.170 0.000 0.000 0.285 49 I C -0.181 176.024 176.117 0.146 0.000 1.183 49 I CA 0.043 61.426 61.300 0.137 0.000 1.337 49 I CB 0.718 38.858 38.000 0.233 0.000 1.478 49 I HN 0.275 nan 8.210 nan 0.000 0.452 50 I N 1.292 121.957 120.570 0.158 0.000 2.722 50 I HA 0.456 4.626 4.170 0.000 0.000 0.295 50 I C -1.169 174.982 176.117 0.056 0.000 1.161 50 I CA -0.659 60.692 61.300 0.085 0.000 1.032 50 I CB 2.186 40.321 38.000 0.225 0.000 1.244 50 I HN 0.296 nan 8.210 nan 0.000 0.421 51 Y N 0.821 121.108 120.300 -0.022 0.000 2.889 51 Y HA 0.500 5.050 4.550 0.000 0.000 0.317 51 Y C 0.608 176.481 175.900 -0.046 0.000 1.414 51 Y CA -1.278 56.760 58.100 -0.104 0.000 1.091 51 Y CB 0.286 38.646 38.460 -0.167 0.000 1.358 51 Y HN 0.632 nan 8.280 nan 0.000 0.487 52 E N 0.144 120.353 120.200 0.014 0.000 2.552 52 E HA -0.224 4.126 4.350 0.000 0.000 0.250 52 E C -0.846 175.794 176.600 0.066 0.000 1.291 52 E CA 1.312 57.703 56.400 -0.014 0.000 0.711 52 E CB -0.848 28.790 29.700 -0.104 0.000 1.275 52 E HN 0.577 nan 8.360 nan 0.000 0.413 53 V N 0.419 120.390 119.914 0.095 0.000 3.677 53 V HA -0.279 3.841 4.120 0.000 0.000 0.479 53 V C 0.372 176.485 176.094 0.032 0.000 0.682 53 V CA 1.353 63.724 62.300 0.118 0.000 1.977 53 V CB -0.987 30.920 31.823 0.139 0.000 2.402 53 V HN 0.815 nan 8.190 nan 0.000 0.501 54 N N 2.428 121.134 118.700 0.010 0.000 2.650 54 N HA -0.198 4.542 4.740 0.000 0.000 0.272 54 N C -0.501 174.936 175.510 -0.121 0.000 1.058 54 N CA 1.555 54.576 53.050 -0.048 0.000 0.765 54 N CB -0.130 38.340 38.487 -0.028 0.000 0.902 54 N HN 0.638 nan 8.380 nan 0.000 0.551 55 K N 1.520 121.763 120.400 -0.261 0.000 2.687 55 K HA 0.255 4.575 4.320 0.000 0.000 0.249 55 K C -0.956 175.140 176.600 -0.841 0.000 0.994 55 K CA -0.550 55.455 56.287 -0.469 0.000 0.913 55 K CB 1.375 33.562 32.500 -0.521 0.000 1.202 55 K HN 0.424 nan 8.250 nan 0.000 0.460 56 R N 3.766 123.994 120.500 -0.453 0.000 2.778 56 R HA 0.531 4.871 4.340 0.000 0.000 0.277 56 R C -2.037 174.218 176.300 -0.075 0.000 0.977 56 R CA -1.062 54.886 56.100 -0.253 0.000 0.950 56 R CB 1.417 31.652 30.300 -0.108 0.000 1.165 56 R HN 0.283 nan 8.270 nan 0.000 0.474 57 P HA 0.251 nan 4.420 nan 0.000 0.318 57 P C -0.955 176.368 177.300 0.037 0.000 1.387 57 P CA -0.244 62.924 63.100 0.113 0.000 0.865 57 P CB 0.248 32.060 31.700 0.187 0.000 2.164 58 S N -3.092 112.625 115.700 0.028 0.000 2.513 58 S HA 0.633 5.103 4.470 0.000 0.000 0.299 58 S C 0.618 175.211 174.600 -0.012 0.000 1.087 58 S CA 0.050 58.252 58.200 0.003 0.000 1.012 58 S CB 1.203 64.407 63.200 0.006 0.000 1.044 58 S HN 0.942 nan 8.310 nan 0.000 0.485 59 G N 0.750 109.534 108.800 -0.026 0.000 2.397 59 G HA2 -0.248 3.713 3.960 0.000 0.000 0.211 59 G HA3 -0.248 3.713 3.960 0.000 0.000 0.211 59 G C 0.054 174.912 174.900 -0.070 0.000 1.077 59 G CA -0.154 44.923 45.100 -0.038 0.000 0.649 59 G HN 1.868 nan 8.290 nan 0.000 0.511 60 V N 1.649 121.502 119.914 -0.100 0.000 2.614 60 V HA 0.652 4.773 4.120 0.000 0.000 0.291 60 V C -0.826 175.165 176.094 -0.172 0.000 1.049 60 V CA -1.134 61.046 62.300 -0.201 0.000 1.038 60 V CB 0.898 32.567 31.823 -0.256 0.000 0.980 60 V HN 0.507 nan 8.190 nan 0.000 0.481 61 P HA 0.326 nan 4.420 nan 0.000 0.287 61 P C 0.375 177.682 177.300 0.012 0.000 1.296 61 P CA -0.522 62.541 63.100 -0.063 0.000 0.811 61 P CB 1.162 32.848 31.700 -0.023 0.000 1.211 62 D N -0.314 120.110 120.400 0.040 0.000 2.271 62 D HA -0.142 4.498 4.640 0.000 0.000 0.207 62 D C 1.776 178.135 176.300 0.098 0.000 0.983 62 D CA 1.024 55.057 54.000 0.055 0.000 0.878 62 D CB 0.267 41.087 40.800 0.034 0.000 0.920 62 D HN 0.332 nan 8.370 nan 0.000 0.479 63 R N -0.533 120.070 120.500 0.172 0.000 2.115 63 R HA -0.061 4.279 4.340 0.000 0.000 0.230 63 R C 0.492 176.911 176.300 0.199 0.000 1.111 63 R CA 0.352 56.569 56.100 0.196 0.000 0.976 63 R CB -0.050 30.417 30.300 0.279 0.000 0.870 63 R HN 0.034 nan 8.270 nan 0.000 0.445 64 F N 1.541 121.476 119.950 -0.025 0.000 2.434 64 F HA 0.091 4.618 4.527 0.000 0.000 0.358 64 F C 0.340 176.098 175.800 -0.069 0.000 1.136 64 F CA -0.701 57.275 58.000 -0.040 0.000 1.157 64 F CB 0.900 39.903 39.000 0.005 0.000 1.167 64 F HN -0.136 nan 8.300 nan 0.000 0.539 65 S N 1.987 117.670 115.700 -0.029 0.000 2.667 65 S HA 0.810 5.281 4.470 0.000 0.000 0.304 65 S C -0.229 174.264 174.600 -0.178 0.000 1.135 65 S CA -0.726 57.428 58.200 -0.077 0.000 1.125 65 S CB 1.116 64.269 63.200 -0.078 0.000 0.996 65 S HN 0.777 nan 8.310 nan 0.000 0.474 66 G N 1.449 110.145 108.800 -0.174 0.000 2.566 66 G HA2 0.721 4.681 3.960 0.000 0.000 0.311 66 G HA3 0.721 4.681 3.960 0.000 0.000 0.311 66 G C -0.398 174.426 174.900 -0.125 0.000 1.322 66 G CA -0.511 44.392 45.100 -0.327 0.000 0.969 66 G HN 1.040 nan 8.290 nan 0.000 0.490 67 S N 0.716 116.374 115.700 -0.071 0.000 4.140 67 S HA 0.779 5.249 4.470 0.000 0.000 0.286 67 S C -0.754 173.944 174.600 0.165 0.000 1.074 67 S CA -0.757 57.485 58.200 0.070 0.000 1.289 67 S CB 1.643 64.852 63.200 0.016 0.000 1.584 67 S HN 0.838 nan 8.310 nan 0.000 0.675 68 K N -0.257 120.216 120.400 0.122 0.000 2.580 68 K HA 0.573 4.893 4.320 0.000 0.000 0.258 68 K C -2.180 174.468 176.600 0.080 0.000 0.936 68 K CA -0.163 56.206 56.287 0.136 0.000 0.852 68 K CB 1.989 34.586 32.500 0.160 0.000 1.329 68 K HN 0.597 nan 8.250 nan 0.000 0.430 69 S N 1.952 117.693 115.700 0.068 0.000 2.736 69 S HA 0.680 5.150 4.470 0.000 0.000 0.285 69 S C -0.034 174.593 174.600 0.043 0.000 1.163 69 S CA 0.582 58.808 58.200 0.044 0.000 1.025 69 S CB 1.201 64.416 63.200 0.025 0.000 1.030 69 S HN 1.114 nan 8.310 nan 0.000 0.486 70 G N 4.548 113.370 108.800 0.037 0.000 2.536 70 G HA2 -0.251 3.709 3.960 0.000 0.000 0.277 70 G HA3 -0.251 3.709 3.960 0.000 0.000 0.277 70 G C 0.282 175.205 174.900 0.039 0.000 1.155 70 G CA 0.316 45.434 45.100 0.031 0.000 0.960 70 G HN 0.595 nan 8.290 nan 0.000 0.544 71 N N 0.844 119.568 118.700 0.040 0.000 2.200 71 N HA 0.218 4.958 4.740 0.000 0.000 0.224 71 N C -0.197 175.352 175.510 0.065 0.000 1.179 71 N CA 0.614 53.692 53.050 0.047 0.000 0.877 71 N CB 0.631 39.137 38.487 0.031 0.000 1.072 71 N HN 0.419 nan 8.380 nan 0.000 0.519 72 T N 0.849 115.446 114.554 0.072 0.000 2.762 72 T HA 0.501 4.851 4.350 0.000 0.000 0.303 72 T C -0.049 174.731 174.700 0.134 0.000 0.977 72 T CA -0.350 61.806 62.100 0.094 0.000 0.961 72 T CB 0.958 69.865 68.868 0.066 0.000 0.944 72 T HN 0.133 nan 8.240 nan 0.000 0.481 73 A N 3.622 126.572 122.820 0.215 0.000 2.302 73 A HA 0.764 5.085 4.320 0.000 0.000 0.285 73 A C 0.281 178.111 177.584 0.409 0.000 1.105 73 A CA -0.466 51.784 52.037 0.355 0.000 0.816 73 A CB 0.651 19.906 19.000 0.425 0.000 1.067 73 A HN 0.685 nan 8.150 nan 0.000 0.489 74 S N -0.427 115.389 115.700 0.192 0.000 2.570 74 S HA 0.688 5.158 4.470 0.000 0.000 0.286 74 S C -1.335 172.746 174.600 -0.864 0.000 1.099 74 S CA -0.387 57.670 58.200 -0.239 0.000 0.913 74 S CB 1.467 64.574 63.200 -0.155 0.000 1.085 74 S HN 0.778 nan 8.310 nan 0.000 0.480 75 L N 2.358 122.956 121.223 -1.042 0.000 2.410 75 L HA 0.680 5.021 4.340 0.000 0.000 0.270 75 L C -1.131 175.389 176.870 -0.584 0.000 0.983 75 L CA 0.149 54.382 54.840 -1.012 0.000 0.822 75 L CB 2.059 43.385 42.059 -1.221 0.000 1.285 75 L HN 0.679 nan 8.230 nan 0.000 0.409 76 T N 4.051 118.324 114.554 -0.469 0.000 2.864 76 T HA 0.494 4.845 4.350 0.000 0.000 0.299 76 T C -0.700 173.758 174.700 -0.405 0.000 1.011 76 T CA -0.413 61.468 62.100 -0.365 0.000 0.975 76 T CB 1.340 70.056 68.868 -0.253 0.000 0.962 76 T HN 0.261 nan 8.240 nan 0.000 0.448 77 V N 3.375 123.008 119.914 -0.469 0.000 2.240 77 V HA 0.307 4.427 4.120 0.000 0.000 0.265 77 V C 0.417 176.328 176.094 -0.306 0.000 1.073 77 V CA -0.551 61.422 62.300 -0.545 0.000 0.857 77 V CB 0.472 31.847 31.823 -0.747 0.000 1.114 77 V HN 0.917 nan 8.190 nan 0.000 0.469 78 S N 2.693 118.268 115.700 -0.207 0.000 2.565 78 S HA 0.548 5.018 4.470 0.000 0.000 0.274 78 S C 1.122 175.679 174.600 -0.072 0.000 1.309 78 S CA 0.395 58.522 58.200 -0.122 0.000 1.043 78 S CB 1.293 64.438 63.200 -0.091 0.000 0.939 78 S HN 1.385 nan 8.310 nan 0.000 0.504 79 G N 1.999 110.766 108.800 -0.055 0.000 2.338 79 G HA2 -0.240 3.720 3.960 0.000 0.000 0.296 79 G HA3 -0.240 3.720 3.960 0.000 0.000 0.296 79 G C -0.041 174.853 174.900 -0.010 0.000 1.040 79 G CA -0.007 45.078 45.100 -0.025 0.000 1.004 79 G HN 0.622 nan 8.290 nan 0.000 0.509 80 L N -1.001 120.203 121.223 -0.031 0.000 2.517 80 L HA 0.394 4.734 4.340 0.000 0.000 0.294 80 L C 0.774 177.655 176.870 0.019 0.000 1.264 80 L CA 1.133 55.963 54.840 -0.016 0.000 0.839 80 L CB 0.604 42.631 42.059 -0.054 0.000 1.098 80 L HN 0.559 nan 8.230 nan 0.000 0.525 81 Q N 0.699 120.529 119.800 0.049 0.000 2.496 81 Q HA 0.568 4.908 4.340 0.000 0.000 0.286 81 Q C 0.302 176.343 176.000 0.067 0.000 1.103 81 Q CA -0.000 55.839 55.803 0.060 0.000 0.813 81 Q CB 1.835 30.623 28.738 0.084 0.000 1.444 81 Q HN 0.668 nan 8.270 nan 0.000 0.443 82 A N 0.263 123.120 122.820 0.061 0.000 2.209 82 A HA -0.115 4.205 4.320 0.000 0.000 0.212 82 A C 1.509 179.148 177.584 0.091 0.000 1.158 82 A CA 1.397 53.471 52.037 0.062 0.000 0.742 82 A CB -0.345 18.681 19.000 0.044 0.000 0.790 82 A HN 0.796 nan 8.150 nan 0.000 0.472 83 E N 0.021 120.289 120.200 0.114 0.000 2.158 83 E HA -0.152 4.198 4.350 0.000 0.000 0.191 83 E C 0.375 177.125 176.600 0.250 0.000 0.982 83 E CA 0.934 57.427 56.400 0.154 0.000 0.823 83 E CB -0.082 29.700 29.700 0.136 0.000 0.766 83 E HN 0.435 nan 8.360 nan 0.000 0.468 84 D N 1.479 122.017 120.400 0.230 0.000 2.363 84 D HA -0.037 4.603 4.640 0.000 0.000 0.226 84 D C -0.329 176.141 176.300 0.283 0.000 1.020 84 D CA 0.378 54.559 54.000 0.300 0.000 0.892 84 D CB 0.046 40.981 40.800 0.225 0.000 0.900 84 D HN 0.185 nan 8.370 nan 0.000 0.531 85 E N 1.182 121.506 120.200 0.207 0.000 1.985 85 E HA 0.374 4.725 4.350 0.000 0.000 0.268 85 E C 0.080 176.754 176.600 0.122 0.000 1.219 85 E CA -0.017 56.476 56.400 0.154 0.000 0.942 85 E CB 0.652 30.425 29.700 0.122 0.000 1.045 85 E HN 0.097 nan 8.360 nan 0.000 0.413 86 A N 2.928 125.805 122.820 0.095 0.000 2.536 86 A HA 0.458 4.779 4.320 0.000 0.000 0.293 86 A C -1.480 176.102 177.584 -0.003 0.000 1.119 86 A CA -1.043 50.916 52.037 -0.130 0.000 0.654 86 A CB 0.974 19.640 19.000 -0.556 0.000 1.291 86 A HN 0.330 nan 8.150 nan 0.000 0.439 87 D N 1.065 121.373 120.400 -0.153 0.000 2.456 87 D HA 0.516 5.156 4.640 0.000 0.000 0.219 87 D C -1.445 174.705 176.300 -0.250 0.000 1.126 87 D CA 0.487 54.355 54.000 -0.219 0.000 0.890 87 D CB 0.186 40.837 40.800 -0.248 0.000 1.025 87 D HN 0.318 nan 8.370 nan 0.000 0.511 88 Y N 2.209 122.378 120.300 -0.218 0.000 2.330 88 Y HA 0.464 5.015 4.550 0.000 0.000 0.336 88 Y C -0.475 175.455 175.900 0.049 0.000 1.036 88 Y CA -0.939 57.186 58.100 0.043 0.000 1.125 88 Y CB 0.670 39.186 38.460 0.094 0.000 1.194 88 Y HN 0.232 nan 8.280 nan 0.000 0.469 89 Y N 0.347 120.861 120.300 0.357 0.000 2.519 89 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 89 Y C -0.156 175.824 175.900 0.134 0.000 1.089 89 Y CA -2.945 55.267 58.100 0.186 0.000 1.025 89 Y CB -0.282 38.118 38.460 -0.101 0.000 1.318 89 Y HN 0.750 nan 8.280 nan 0.000 0.452 90 c N 0.432 119.025 118.600 -0.011 0.000 2.595 90 c HA 0.953 5.523 4.570 0.000 0.000 0.384 90 c C 0.172 174.166 174.090 -0.160 0.000 1.289 90 c CA -0.119 55.883 56.329 -0.545 0.000 2.372 90 c CB 0.201 42.233 42.510 -0.796 0.000 2.593 90 c HN 0.859 nan 8.230 nan 0.000 0.639 91 S N 0.802 116.369 115.700 -0.222 0.000 2.656 91 S HA 0.893 5.363 4.470 0.000 0.000 0.273 91 S C -0.950 173.600 174.600 -0.083 0.000 1.168 91 S CA -0.593 57.612 58.200 0.008 0.000 0.817 91 S CB 1.757 65.002 63.200 0.076 0.000 1.146 91 S HN 1.110 nan 8.310 nan 0.000 0.475 92 S N -0.446 115.276 115.700 0.037 0.000 2.633 92 S HA 0.478 4.948 4.470 0.000 0.000 0.271 92 S C -1.760 173.026 174.600 0.311 0.000 1.112 92 S CA -0.731 57.563 58.200 0.156 0.000 0.828 92 S CB 0.494 63.803 63.200 0.181 0.000 1.086 92 S HN 0.629 nan 8.310 nan 0.000 0.461 93 Y N 1.479 121.909 120.300 0.216 0.000 2.330 93 Y HA 0.475 5.025 4.550 0.000 0.000 0.387 93 Y C 1.399 177.448 175.900 0.248 0.000 1.365 93 Y CA 0.075 58.289 58.100 0.191 0.000 1.828 93 Y CB 0.322 38.715 38.460 -0.112 0.000 1.696 93 Y HN 0.753 nan 8.280 nan 0.000 0.616 94 E N -0.724 119.403 120.200 -0.120 0.000 2.641 94 E HA 0.270 4.620 4.350 0.000 0.000 0.201 94 E C -0.080 176.387 176.600 -0.223 0.000 0.921 94 E CA 0.753 57.120 56.400 -0.055 0.000 1.551 94 E CB 0.944 30.622 29.700 -0.038 0.000 1.640 94 E HN 0.811 nan 8.360 nan 0.000 0.906 95 G N 0.474 108.756 108.800 -0.863 0.000 2.440 95 G HA2 -0.050 3.910 3.960 0.000 0.000 0.684 95 G HA3 -0.050 3.910 3.960 0.000 0.000 0.684 95 G C 0.410 174.986 174.900 -0.539 0.000 1.309 95 G CA -0.071 44.599 45.100 -0.717 0.000 0.931 95 G HN 0.010 nan 8.290 nan 0.000 0.612 96 S N -0.522 115.036 115.700 -0.238 0.000 4.077 96 S HA -0.398 4.072 4.470 0.000 0.000 0.529 96 S C 1.611 176.254 174.600 0.072 0.000 1.462 96 S CA 3.491 61.667 58.200 -0.039 0.000 3.796 96 S CB -0.996 62.175 63.200 -0.050 0.000 1.681 96 S HN 1.908 nan 8.310 nan 0.000 0.458 97 D N -0.607 119.810 120.400 0.028 0.000 2.272 97 D HA 0.137 4.778 4.640 0.000 0.000 0.308 97 D C 0.382 176.716 176.300 0.056 0.000 1.104 97 D CA -0.076 53.983 54.000 0.098 0.000 0.939 97 D CB -0.801 39.986 40.800 -0.022 0.000 1.733 97 D HN 0.534 nan 8.370 nan 0.000 0.517 98 N N -0.172 118.478 118.700 -0.083 0.000 2.371 98 N HA 0.276 5.016 4.740 0.000 0.000 0.243 98 N C -0.914 174.620 175.510 0.041 0.000 1.287 98 N CA -0.026 52.932 53.050 -0.153 0.000 0.911 98 N CB 0.548 38.968 38.487 -0.112 0.000 1.142 98 N HN 0.014 nan 8.380 nan 0.000 0.451 99 F N -1.057 118.951 119.950 0.098 0.000 2.641 99 F HA 0.513 5.041 4.527 0.000 0.000 0.308 99 F C -1.278 174.587 175.800 0.108 0.000 1.105 99 F CA -1.135 56.945 58.000 0.133 0.000 0.964 99 F CB 0.141 39.237 39.000 0.161 0.000 1.294 99 F HN -0.034 nan 8.300 nan 0.000 0.442 100 V N 2.837 122.990 119.914 0.399 0.000 2.547 100 V HA 0.612 4.733 4.120 0.000 0.000 0.299 100 V C -1.138 175.132 176.094 0.293 0.000 1.040 100 V CA -0.579 61.896 62.300 0.292 0.000 0.913 100 V CB 1.701 33.630 31.823 0.177 0.000 0.992 100 V HN 0.757 nan 8.190 nan 0.000 0.449 101 F N 2.007 121.997 119.950 0.067 0.000 2.565 101 F HA 0.803 5.330 4.527 0.000 0.000 0.313 101 F C 0.556 176.356 175.800 -0.000 0.000 1.091 101 F CA -0.777 57.211 58.000 -0.020 0.000 0.915 101 F CB 1.641 40.601 39.000 -0.066 0.000 1.208 101 F HN 0.657 nan 8.300 nan 0.000 0.453 102 G N 2.100 110.611 108.800 -0.481 0.000 2.664 102 G HA2 0.284 4.244 3.960 0.000 0.000 0.242 102 G HA3 0.284 4.244 3.960 0.000 0.000 0.242 102 G C 0.269 174.959 174.900 -0.351 0.000 1.225 102 G CA -0.096 44.787 45.100 -0.361 0.000 0.849 102 G HN 0.743 nan 8.290 nan 0.000 0.581 103 T N 0.064 114.557 114.554 -0.101 0.000 3.086 103 T HA 0.432 4.782 4.350 0.000 0.000 0.250 103 T C 1.022 175.738 174.700 0.028 0.000 1.074 103 T CA 1.079 63.167 62.100 -0.020 0.000 0.988 103 T CB -0.476 68.386 68.868 -0.010 0.000 0.988 103 T HN 1.762 nan 8.240 nan 0.000 0.530 104 G N 1.020 109.845 108.800 0.043 0.000 2.721 104 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 104 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 104 G C -0.559 174.285 174.900 -0.094 0.000 1.236 104 G CA -0.830 44.190 45.100 -0.133 0.000 0.786 104 G HN 0.256 nan 8.290 nan 0.000 0.616 105 T N 1.511 115.994 114.554 -0.119 0.000 2.921 105 T HA 0.561 4.911 4.350 0.000 0.000 0.297 105 T C -0.217 174.438 174.700 -0.076 0.000 1.013 105 T CA -0.677 61.386 62.100 -0.062 0.000 0.990 105 T CB 1.875 70.733 68.868 -0.016 0.000 1.023 105 T HN 0.728 nan 8.240 nan 0.000 0.447 106 K N 3.151 123.510 120.400 -0.069 0.000 2.268 106 K HA 0.513 4.834 4.320 0.000 0.000 0.276 106 K C -0.907 175.658 176.600 -0.058 0.000 1.080 106 K CA -0.586 55.669 56.287 -0.054 0.000 0.910 106 K CB 0.137 32.605 32.500 -0.053 0.000 1.163 106 K HN 0.386 nan 8.250 nan 0.000 0.465 107 V N 4.486 124.364 119.914 -0.059 0.000 2.465 107 V HA 0.382 4.502 4.120 0.000 0.000 0.279 107 V C -0.067 175.998 176.094 -0.048 0.000 1.045 107 V CA -0.414 61.825 62.300 -0.101 0.000 0.938 107 V CB 1.524 33.214 31.823 -0.222 0.000 0.986 107 V HN 0.828 nan 8.190 nan 0.000 0.467 108 T N 4.090 118.611 114.554 -0.055 0.000 2.841 108 T HA 0.524 4.874 4.350 0.000 0.000 0.283 108 T C -0.391 174.288 174.700 -0.035 0.000 1.000 108 T CA -0.436 61.645 62.100 -0.032 0.000 0.977 108 T CB 1.746 70.596 68.868 -0.030 0.000 0.979 108 T HN 0.676 nan 8.240 nan 0.000 0.446 109 V N 2.277 122.181 119.914 -0.017 0.000 2.481 109 V HA 0.600 4.720 4.120 0.000 0.000 0.286 109 V C 0.023 176.109 176.094 -0.012 0.000 1.042 109 V CA -0.990 61.300 62.300 -0.016 0.000 0.928 109 V CB 0.494 32.315 31.823 -0.003 0.000 0.986 109 V HN 0.798 nan 8.190 nan 0.000 0.462 110 L N 5.872 127.086 121.223 -0.016 0.000 2.562 110 L HA 0.584 4.925 4.340 0.000 0.000 0.271 110 L C 0.993 177.859 176.870 -0.006 0.000 1.167 110 L CA 1.417 56.249 54.840 -0.013 0.000 0.917 110 L CB -0.125 41.924 42.059 -0.017 0.000 1.187 110 L HN 1.341 nan 8.230 nan 0.000 0.482 111 G N 3.506 112.303 108.800 -0.004 0.000 3.069 111 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 111 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 111 G C -1.326 173.577 174.900 0.004 0.000 1.161 111 G CA -0.843 44.257 45.100 0.000 0.000 0.804 111 G HN 0.570 nan 8.290 nan 0.000 0.608 112 Q N 1.060 120.864 119.800 0.006 0.000 2.268 112 Q HA 0.616 4.956 4.340 0.000 0.000 0.266 112 Q C -1.890 174.120 176.000 0.015 0.000 1.006 112 Q CA -1.303 54.506 55.803 0.010 0.000 0.824 112 Q CB 2.576 31.318 28.738 0.007 0.000 1.306 112 Q HN 0.756 nan 8.270 nan 0.000 0.424 113 P HA 0.515 nan 4.420 nan 0.000 0.314 113 P C -1.151 176.170 177.300 0.034 0.000 1.306 113 P CA -0.709 62.407 63.100 0.026 0.000 0.782 113 P CB 1.428 33.142 31.700 0.024 0.000 1.337 114 K N -0.780 119.645 120.400 0.041 0.000 2.090 114 K HA 0.741 5.062 4.320 0.000 0.000 0.249 114 K C -0.479 176.154 176.600 0.055 0.000 0.995 114 K CA -0.640 55.680 56.287 0.055 0.000 0.914 114 K CB 1.380 33.917 32.500 0.062 0.000 1.057 114 K HN 0.718 nan 8.250 nan 0.000 0.462 115 A N 1.419 124.280 122.820 0.068 0.000 2.604 115 A HA 0.463 4.783 4.320 0.000 0.000 0.295 115 A C -1.615 176.016 177.584 0.077 0.000 1.067 115 A CA -0.810 51.265 52.037 0.063 0.000 0.683 115 A CB 1.475 20.506 19.000 0.050 0.000 1.281 115 A HN 0.625 nan 8.150 nan 0.000 0.407 116 N N 1.913 120.652 118.700 0.064 0.000 2.577 116 N HA 0.708 5.448 4.740 0.000 0.000 0.275 116 N C -3.049 172.487 175.510 0.044 0.000 1.091 116 N CA -0.508 52.583 53.050 0.067 0.000 0.843 116 N CB 1.771 40.298 38.487 0.067 0.000 1.295 116 N HN 0.598 nan 8.380 nan 0.000 0.530 117 P HA 0.513 nan 4.420 nan 0.000 0.291 117 P C -1.344 175.951 177.300 -0.009 0.000 1.523 117 P CA -0.245 62.860 63.100 0.008 0.000 1.206 117 P CB 0.914 32.614 31.700 0.001 0.000 1.060 118 T N 0.228 114.787 114.554 0.008 0.000 0.542 118 T HA -0.063 4.287 4.350 0.000 0.000 0.774 118 T C -0.085 174.622 174.700 0.012 0.000 0.992 118 T CA -0.038 62.069 62.100 0.010 0.000 4.076 118 T CB -0.991 67.879 68.868 0.004 0.000 2.303 118 T HN 0.325 nan 8.240 nan 0.000 0.398 119 V N 4.231 124.157 119.914 0.020 0.000 2.340 119 V HA 0.478 4.598 4.120 0.000 0.000 0.277 119 V C 0.730 176.826 176.094 0.002 0.000 1.017 119 V CA -0.671 61.640 62.300 0.018 0.000 0.820 119 V CB 1.540 33.380 31.823 0.028 0.000 1.028 119 V HN 1.137 nan 8.190 nan 0.000 0.436 120 T N 4.465 119.020 114.554 0.000 0.000 2.888 120 T HA 0.778 5.128 4.350 0.000 0.000 0.283 120 T C -0.473 174.217 174.700 -0.018 0.000 1.013 120 T CA -0.611 61.490 62.100 0.002 0.000 0.938 120 T CB 1.564 70.447 68.868 0.024 0.000 1.298 120 T HN 0.320 nan 8.240 nan 0.000 0.580 121 L N 0.902 122.124 121.223 -0.002 0.000 2.436 121 L HA 0.662 5.002 4.340 0.000 0.000 0.268 121 L C -1.842 175.075 176.870 0.077 0.000 0.974 121 L CA -0.768 54.063 54.840 -0.015 0.000 0.826 121 L CB 1.927 43.976 42.059 -0.016 0.000 1.291 121 L HN 0.544 nan 8.230 nan 0.000 0.406 122 F N 5.294 125.206 119.950 -0.065 0.000 2.607 122 F HA 0.579 5.107 4.527 0.000 0.000 0.322 122 F C -2.303 173.444 175.800 -0.088 0.000 1.176 122 F CA -2.187 55.778 58.000 -0.059 0.000 0.977 122 F CB 1.706 40.670 39.000 -0.060 0.000 1.242 122 F HN 0.237 nan 8.300 nan 0.000 0.465 123 P HA -0.078 nan 4.420 nan 0.000 0.278 123 P C -2.503 174.817 177.300 0.033 0.000 1.369 123 P CA 0.027 63.086 63.100 -0.068 0.000 0.994 123 P CB -0.146 31.358 31.700 -0.328 0.000 0.984 124 P HA 0.109 nan 4.420 nan 0.000 0.302 124 P C -0.800 176.506 177.300 0.010 0.000 1.307 124 P CA -0.126 62.897 63.100 -0.129 0.000 0.754 124 P CB 0.547 32.132 31.700 -0.192 0.000 1.298 125 S N -2.172 113.507 115.700 -0.036 0.000 2.664 125 S HA 0.325 4.795 4.470 0.000 0.000 0.304 125 S C 0.928 175.521 174.600 -0.012 0.000 1.099 125 S CA -0.569 57.635 58.200 0.007 0.000 1.003 125 S CB 0.931 64.116 63.200 -0.025 0.000 1.092 125 S HN 0.306 nan 8.310 nan 0.000 0.525 126 S N 0.392 116.098 115.700 0.009 0.000 2.607 126 S HA 0.043 4.514 4.470 0.000 0.000 0.224 126 S C 1.090 175.693 174.600 0.004 0.000 0.969 126 S CA 0.441 58.647 58.200 0.011 0.000 0.927 126 S CB -0.373 62.841 63.200 0.023 0.000 0.772 126 S HN 0.764 nan 8.310 nan 0.000 0.533 127 E N 1.467 121.663 120.200 -0.007 0.000 2.285 127 E HA -0.094 4.256 4.350 0.000 0.000 0.194 127 E C 2.089 178.680 176.600 -0.016 0.000 0.997 127 E CA 0.817 57.209 56.400 -0.012 0.000 0.845 127 E CB 0.101 29.787 29.700 -0.022 0.000 0.782 127 E HN 0.768 nan 8.360 nan 0.000 0.491 128 E N -0.244 119.944 120.200 -0.021 0.000 2.290 128 E HA -0.037 4.313 4.350 0.000 0.000 0.199 128 E C 1.838 178.434 176.600 -0.007 0.000 0.912 128 E CA -0.025 56.363 56.400 -0.021 0.000 0.924 128 E CB -0.380 29.297 29.700 -0.038 0.000 0.901 128 E HN 0.086 nan 8.360 nan 0.000 0.487 129 L N 1.767 122.988 121.223 -0.003 0.000 2.189 129 L HA -0.196 4.144 4.340 0.000 0.000 0.214 129 L C 2.423 179.311 176.870 0.029 0.000 1.097 129 L CA 1.617 56.468 54.840 0.018 0.000 0.764 129 L CB -0.504 41.568 42.059 0.022 0.000 0.900 129 L HN 0.182 nan 8.230 nan 0.000 0.436 130 Q N -0.005 119.807 119.800 0.019 0.000 1.921 130 Q HA -0.044 4.296 4.340 0.000 0.000 0.208 130 Q C 0.943 176.954 176.000 0.018 0.000 0.994 130 Q CA 1.720 57.535 55.803 0.019 0.000 0.857 130 Q CB -0.624 28.120 28.738 0.011 0.000 0.925 130 Q HN 0.514 nan 8.270 nan 0.000 0.421 131 A N 2.097 124.924 122.820 0.012 0.000 2.910 131 A HA 0.233 4.553 4.320 0.000 0.000 0.316 131 A C -0.561 177.030 177.584 0.012 0.000 1.493 131 A CA -0.475 51.569 52.037 0.011 0.000 1.150 131 A CB -0.445 18.558 19.000 0.005 0.000 1.159 131 A HN 0.334 nan 8.150 nan 0.000 0.526 132 N N 1.435 120.147 118.700 0.020 0.000 2.594 132 N HA -0.182 4.559 4.740 0.000 0.000 0.331 132 N C -0.363 175.159 175.510 0.022 0.000 1.147 132 N CA 1.554 54.620 53.050 0.026 0.000 0.757 132 N CB -0.301 38.203 38.487 0.027 0.000 1.015 132 N HN 0.774 nan 8.380 nan 0.000 0.574 133 K N 0.095 120.509 120.400 0.024 0.000 2.712 133 K HA 0.623 4.943 4.320 0.000 0.000 0.274 133 K C -2.037 174.568 176.600 0.009 0.000 1.025 133 K CA -0.356 55.940 56.287 0.015 0.000 0.904 133 K CB 0.875 33.374 32.500 -0.002 0.000 1.392 133 K HN 0.350 nan 8.250 nan 0.000 0.392 134 A N 2.427 125.250 122.820 0.006 0.000 2.651 134 A HA 0.528 4.848 4.320 0.000 0.000 0.290 134 A C -1.196 176.361 177.584 -0.045 0.000 1.185 134 A CA -0.497 51.522 52.037 -0.029 0.000 0.746 134 A CB 1.073 20.097 19.000 0.040 0.000 1.213 134 A HN 0.425 nan 8.150 nan 0.000 0.429 135 T N 2.743 117.261 114.554 -0.060 0.000 2.770 135 T HA 0.424 4.774 4.350 0.000 0.000 0.297 135 T C -0.056 174.618 174.700 -0.042 0.000 0.997 135 T CA -0.092 61.991 62.100 -0.028 0.000 0.949 135 T CB 0.756 69.615 68.868 -0.015 0.000 0.941 135 T HN 0.711 nan 8.240 nan 0.000 0.457 136 E N 1.549 121.755 120.200 0.010 0.000 2.259 136 E HA 0.784 5.134 4.350 0.000 0.000 0.257 136 E C -0.389 176.399 176.600 0.313 0.000 0.998 136 E CA -1.003 55.464 56.400 0.112 0.000 0.866 136 E CB 1.658 31.447 29.700 0.149 0.000 1.220 136 E HN 0.407 nan 8.360 nan 0.000 0.415 137 V N -2.233 117.892 119.914 0.352 0.000 3.181 137 V HA 0.560 4.680 4.120 0.000 0.000 0.307 137 V C -1.207 174.899 176.094 0.020 0.000 1.310 137 V CA -1.060 61.419 62.300 0.298 0.000 1.067 137 V CB 1.880 33.757 31.823 0.090 0.000 1.081 137 V HN 0.858 nan 8.190 nan 0.000 0.453 138 c N 1.417 119.996 118.600 -0.034 0.000 2.789 138 c HA 0.683 5.254 4.570 0.000 0.000 0.367 138 c C -0.942 173.111 174.090 -0.062 0.000 1.062 138 c CA -0.200 55.991 56.329 -0.229 0.000 1.297 138 c CB -0.397 41.831 42.510 -0.471 0.000 1.794 138 c HN 0.918 nan 8.230 nan 0.000 0.474 139 L N 6.372 127.576 121.223 -0.031 0.000 2.272 139 L HA 0.623 4.963 4.340 0.000 0.000 0.289 139 L C -0.682 176.202 176.870 0.024 0.000 1.032 139 L CA -0.388 54.458 54.840 0.010 0.000 0.810 139 L CB 1.205 43.267 42.059 0.006 0.000 1.205 139 L HN 0.607 nan 8.230 nan 0.000 0.422 140 I N 3.429 124.040 120.570 0.070 0.000 2.395 140 I HA 0.207 4.378 4.170 0.000 0.000 0.282 140 I C 0.281 176.453 176.117 0.091 0.000 1.107 140 I CA -0.137 61.254 61.300 0.151 0.000 1.210 140 I CB 0.478 38.634 38.000 0.260 0.000 1.456 140 I HN 0.381 nan 8.210 nan 0.000 0.504 141 S N 3.434 119.112 115.700 -0.038 0.000 2.508 141 S HA 0.566 5.037 4.470 0.000 0.000 0.284 141 S C -0.493 173.913 174.600 -0.324 0.000 1.192 141 S CA -0.744 57.329 58.200 -0.212 0.000 1.070 141 S CB 0.831 63.955 63.200 -0.126 0.000 1.004 141 S HN 0.610 nan 8.310 nan 0.000 0.493 142 D N 1.428 121.438 120.400 -0.651 0.000 10.092 142 D HA -0.150 4.490 4.640 0.000 0.000 0.312 142 D C -0.567 175.367 176.300 -0.609 0.000 2.843 142 D CA 1.205 54.826 54.000 -0.632 0.000 2.551 142 D CB -1.083 39.576 40.800 -0.236 0.000 1.086 142 D HN 0.637 nan 8.370 nan 0.000 0.830 143 F N -0.925 119.038 119.950 0.022 0.000 2.858 143 F HA 0.530 5.057 4.527 0.000 0.000 0.319 143 F C -1.158 174.788 175.800 0.243 0.000 1.166 143 F CA -1.311 56.709 58.000 0.033 0.000 0.899 143 F CB 0.819 39.616 39.000 -0.338 0.000 1.332 143 F HN 0.243 nan 8.300 nan 0.000 0.461 144 Y N 1.947 122.551 120.300 0.506 0.000 2.558 144 Y HA 0.578 5.128 4.550 0.000 0.000 0.316 144 Y C -2.923 173.206 175.900 0.382 0.000 0.967 144 Y CA -1.777 56.614 58.100 0.485 0.000 1.126 144 Y CB 0.262 38.895 38.460 0.289 0.000 1.155 144 Y HN 0.470 nan 8.280 nan 0.000 0.628 145 P HA 0.462 nan 4.420 nan 0.000 0.287 145 P C 0.326 177.281 177.300 -0.575 0.000 1.292 145 P CA -0.622 62.340 63.100 -0.231 0.000 0.879 145 P CB 1.567 33.138 31.700 -0.215 0.000 1.214 146 G N -0.527 107.587 108.800 -1.142 0.000 3.709 146 G HA2 0.473 4.433 3.960 0.000 0.000 0.272 146 G HA3 0.473 4.433 3.960 0.000 0.000 0.272 146 G C -0.065 174.578 174.900 -0.428 0.000 1.259 146 G CA -0.142 44.279 45.100 -1.131 0.000 1.512 146 G HN 0.690 nan 8.290 nan 0.000 0.625 147 A N 0.165 122.805 122.820 -0.300 0.000 2.768 147 A HA 0.599 4.920 4.320 0.000 0.000 0.298 147 A C -1.197 176.252 177.584 -0.225 0.000 1.159 147 A CA -0.375 51.520 52.037 -0.235 0.000 0.783 147 A CB 1.205 20.054 19.000 -0.251 0.000 1.333 147 A HN 0.659 nan 8.150 nan 0.000 0.412 148 V N 1.740 121.558 119.914 -0.160 0.000 3.001 148 V HA 0.938 5.058 4.120 0.000 0.000 0.314 148 V C -0.180 175.867 176.094 -0.078 0.000 1.099 148 V CA -0.028 62.193 62.300 -0.132 0.000 0.989 148 V CB 2.578 34.139 31.823 -0.437 0.000 1.040 148 V HN 0.935 nan 8.190 nan 0.000 0.434 149 T N 2.763 117.289 114.554 -0.047 0.000 2.864 149 T HA 0.860 5.210 4.350 0.000 0.000 0.289 149 T C -1.049 173.663 174.700 0.020 0.000 1.082 149 T CA -0.599 61.496 62.100 -0.008 0.000 1.009 149 T CB 1.832 70.693 68.868 -0.012 0.000 1.234 149 T HN 0.812 nan 8.240 nan 0.000 0.526 150 V N -1.067 118.878 119.914 0.053 0.000 3.178 150 V HA 1.003 5.124 4.120 0.000 0.000 0.302 150 V C -0.990 175.186 176.094 0.135 0.000 1.262 150 V CA -1.177 61.174 62.300 0.085 0.000 1.030 150 V CB 1.520 33.413 31.823 0.117 0.000 1.074 150 V HN 1.461 nan 8.190 nan 0.000 0.438 151 A N 0.717 123.653 122.820 0.194 0.000 2.590 151 A HA 0.808 5.128 4.320 0.000 0.000 0.294 151 A C -2.402 175.405 177.584 0.371 0.000 1.046 151 A CA -0.581 51.624 52.037 0.279 0.000 0.684 151 A CB 0.987 20.082 19.000 0.158 0.000 1.279 151 A HN 0.841 nan 8.150 nan 0.000 0.415 152 W N 0.552 121.888 121.300 0.060 0.000 2.958 152 W HA 0.838 5.499 4.660 0.000 0.000 0.339 152 W C -0.172 176.397 176.519 0.083 0.000 1.174 152 W CA -0.570 56.831 57.345 0.093 0.000 1.064 152 W CB 1.241 30.781 29.460 0.133 0.000 1.471 152 W HN 0.668 nan 8.180 nan 0.000 0.599 153 K N 0.564 121.203 120.400 0.398 0.000 2.482 153 K HA 0.842 5.162 4.320 0.000 0.000 0.257 153 K C -1.360 175.363 176.600 0.205 0.000 0.969 153 K CA -0.920 55.501 56.287 0.223 0.000 0.842 153 K CB 2.260 34.846 32.500 0.143 0.000 1.359 153 K HN 0.430 nan 8.250 nan 0.000 0.441 154 A N 2.141 124.992 122.820 0.052 0.000 2.768 154 A HA 0.487 4.807 4.320 0.000 0.000 0.298 154 A C -0.999 176.609 177.584 0.040 0.000 1.159 154 A CA -0.505 51.448 52.037 -0.140 0.000 0.783 154 A CB -0.046 18.753 19.000 -0.335 0.000 1.333 154 A HN 0.736 nan 8.150 nan 0.000 0.412 155 D N 0.907 121.309 120.400 0.003 0.000 3.103 155 D HA -0.182 4.459 4.640 0.000 0.000 0.211 155 D C 1.108 177.407 176.300 -0.001 0.000 1.100 155 D CA 2.654 56.643 54.000 -0.018 0.000 0.961 155 D CB -1.244 39.518 40.800 -0.063 0.000 1.093 155 D HN 2.025 nan 8.370 nan 0.000 0.427 156 G N -1.114 107.699 108.800 0.022 0.000 2.253 156 G HA2 -0.193 3.767 3.960 0.000 0.000 0.209 156 G HA3 -0.193 3.767 3.960 0.000 0.000 0.209 156 G C 0.286 175.210 174.900 0.040 0.000 0.997 156 G CA 0.594 45.712 45.100 0.031 0.000 0.640 156 G HN 1.088 nan 8.290 nan 0.000 0.496 157 S N 1.500 117.225 115.700 0.041 0.000 2.654 157 S HA 0.748 5.219 4.470 0.000 0.000 0.283 157 S C -2.367 172.266 174.600 0.055 0.000 1.180 157 S CA -1.300 56.925 58.200 0.041 0.000 1.021 157 S CB 2.235 65.454 63.200 0.031 0.000 1.018 157 S HN 0.328 nan 8.310 nan 0.000 0.532 158 P HA 0.131 nan 4.420 nan 0.000 0.262 158 P C -0.089 177.236 177.300 0.041 0.000 1.199 158 P CA -0.206 62.925 63.100 0.052 0.000 0.763 158 P CB 0.215 31.938 31.700 0.039 0.000 0.790 159 V N 1.589 121.531 119.914 0.046 0.000 2.617 159 V HA 0.603 4.724 4.120 0.000 0.000 0.298 159 V C 0.305 176.392 176.094 -0.013 0.000 1.048 159 V CA -0.585 61.722 62.300 0.012 0.000 0.964 159 V CB 1.658 33.480 31.823 -0.002 0.000 1.004 159 V HN 0.573 nan 8.190 nan 0.000 0.466 160 K N 2.492 122.873 120.400 -0.032 0.000 2.950 160 K HA 0.828 5.148 4.320 0.000 0.000 0.199 160 K C -0.804 175.761 176.600 -0.057 0.000 1.144 160 K CA 0.155 56.418 56.287 -0.040 0.000 0.983 160 K CB 1.211 33.699 32.500 -0.020 0.000 1.187 160 K HN 1.772 nan 8.250 nan 0.000 0.595 161 A N -0.600 122.164 122.820 -0.093 0.000 2.567 161 A HA 0.501 4.821 4.320 0.000 0.000 0.301 161 A C 0.469 177.952 177.584 -0.168 0.000 0.940 161 A CA -0.128 51.844 52.037 -0.108 0.000 0.637 161 A CB -0.290 18.660 19.000 -0.083 0.000 1.332 161 A HN 1.225 nan 8.150 nan 0.000 0.427 162 G N -1.359 107.342 108.800 -0.165 0.000 2.233 162 G HA2 0.155 4.115 3.960 0.000 0.000 0.270 162 G HA3 0.155 4.115 3.960 0.000 0.000 0.270 162 G C 0.603 175.319 174.900 -0.307 0.000 1.011 162 G CA 1.214 46.190 45.100 -0.205 0.000 0.762 162 G HN 2.243 nan 8.290 nan 0.000 0.511 163 V N -0.055 119.672 119.914 -0.313 0.000 2.409 163 V HA 0.635 4.755 4.120 0.000 0.000 0.291 163 V C -0.504 175.430 176.094 -0.267 0.000 1.020 163 V CA -0.926 61.163 62.300 -0.352 0.000 0.848 163 V CB 1.646 33.227 31.823 -0.403 0.000 0.990 163 V HN 0.239 nan 8.190 nan 0.000 0.430 164 E N 4.340 124.320 120.200 -0.368 0.000 2.101 164 E HA 0.344 4.694 4.350 0.000 0.000 0.260 164 E C -0.817 175.735 176.600 -0.080 0.000 0.897 164 E CA -0.241 55.979 56.400 -0.301 0.000 0.744 164 E CB 1.764 31.105 29.700 -0.599 0.000 1.140 164 E HN 0.661 nan 8.360 nan 0.000 0.419 165 T N 2.422 116.984 114.554 0.013 0.000 2.758 165 T HA 0.438 4.788 4.350 0.000 0.000 0.285 165 T C -0.340 174.402 174.700 0.070 0.000 0.981 165 T CA -0.406 61.747 62.100 0.089 0.000 0.965 165 T CB 0.985 69.913 68.868 0.099 0.000 0.927 165 T HN 0.347 nan 8.240 nan 0.000 0.448 166 T N 1.543 116.152 114.554 0.093 0.000 2.952 166 T HA 0.488 4.838 4.350 0.000 0.000 0.305 166 T C -0.432 174.320 174.700 0.087 0.000 1.064 166 T CA -1.177 60.970 62.100 0.078 0.000 1.008 166 T CB 1.262 70.180 68.868 0.082 0.000 1.078 166 T HN 0.379 nan 8.240 nan 0.000 0.459 167 K N 2.954 123.394 120.400 0.067 0.000 2.578 167 K HA 0.035 4.355 4.320 0.000 0.000 0.279 167 K C -1.870 174.789 176.600 0.098 0.000 0.983 167 K CA -0.467 55.858 56.287 0.064 0.000 1.078 167 K CB 0.079 32.602 32.500 0.037 0.000 0.852 167 K HN 0.486 nan 8.250 nan 0.000 0.490 168 P HA 0.155 nan 4.420 nan 0.000 0.286 168 P C -1.036 176.431 177.300 0.278 0.000 1.269 168 P CA -0.342 62.888 63.100 0.218 0.000 0.787 168 P CB 1.397 33.333 31.700 0.394 0.000 0.920 169 S N 1.213 117.087 115.700 0.289 0.000 2.550 169 S HA 0.231 4.701 4.470 0.000 0.000 0.270 169 S C -0.704 173.977 174.600 0.136 0.000 1.145 169 S CA -0.891 57.514 58.200 0.342 0.000 0.852 169 S CB 1.578 64.911 63.200 0.222 0.000 1.119 169 S HN 0.333 nan 8.310 nan 0.000 0.465 170 K N 1.412 121.810 120.400 -0.004 0.000 2.604 170 K HA -0.115 4.205 4.320 0.000 0.000 0.278 170 K C 0.272 176.842 176.600 -0.050 0.000 0.975 170 K CA 0.725 56.938 56.287 -0.123 0.000 1.066 170 K CB 0.196 32.572 32.500 -0.207 0.000 0.840 170 K HN 0.481 nan 8.250 nan 0.000 0.491 171 Q N 0.008 119.771 119.800 -0.062 0.000 2.448 171 Q HA 0.184 4.524 4.340 0.000 0.000 0.192 171 Q C 0.493 176.477 176.000 -0.027 0.000 1.001 171 Q CA -0.355 55.424 55.803 -0.040 0.000 1.018 171 Q CB 1.260 29.967 28.738 -0.051 0.000 1.290 171 Q HN 0.564 nan 8.270 nan 0.000 0.517 172 S N 0.383 116.072 115.700 -0.018 0.000 2.593 172 S HA -0.029 4.441 4.470 0.000 0.000 0.217 172 S C 0.395 174.996 174.600 0.002 0.000 0.966 172 S CA 0.459 58.656 58.200 -0.005 0.000 0.914 172 S CB -0.238 62.960 63.200 -0.004 0.000 0.776 172 S HN 0.573 nan 8.310 nan 0.000 0.523 173 N N 0.992 119.688 118.700 -0.006 0.000 2.187 173 N HA 0.106 4.846 4.740 0.000 0.000 0.212 173 N C -0.305 175.202 175.510 -0.005 0.000 1.152 173 N CA -0.319 52.731 53.050 0.001 0.000 0.872 173 N CB -0.876 37.611 38.487 0.000 0.000 1.025 173 N HN 0.176 nan 8.380 nan 0.000 0.514 174 N N 0.406 119.097 118.700 -0.014 0.000 2.696 174 N HA -0.179 4.561 4.740 0.000 0.000 0.256 174 N C -1.304 174.224 175.510 0.030 0.000 1.031 174 N CA 0.742 53.777 53.050 -0.024 0.000 0.730 174 N CB -0.456 38.019 38.487 -0.020 0.000 0.894 174 N HN 0.501 nan 8.380 nan 0.000 0.544 175 K N 0.985 121.393 120.400 0.015 0.000 2.371 175 K HA 0.363 4.683 4.320 0.000 0.000 0.251 175 K C -0.832 175.745 176.600 -0.039 0.000 0.934 175 K CA -0.584 55.764 56.287 0.101 0.000 0.798 175 K CB 1.221 33.781 32.500 0.101 0.000 1.204 175 K HN 0.025 nan 8.250 nan 0.000 0.427 176 Y N 0.434 120.732 120.300 -0.004 0.000 2.316 176 Y HA 0.545 5.095 4.550 0.000 0.000 0.324 176 Y C 0.449 176.153 175.900 -0.327 0.000 1.267 176 Y CA -0.529 57.550 58.100 -0.036 0.000 1.311 176 Y CB 1.191 39.724 38.460 0.122 0.000 1.267 176 Y HN 0.604 nan 8.280 nan 0.000 0.516 177 A N 0.450 123.246 122.820 -0.039 0.000 2.587 177 A HA 0.916 5.236 4.320 0.000 0.000 0.293 177 A C -1.451 176.175 177.584 0.070 0.000 1.087 177 A CA -0.353 51.532 52.037 -0.254 0.000 0.692 177 A CB 1.091 19.967 19.000 -0.207 0.000 1.291 177 A HN 0.952 nan 8.150 nan 0.000 0.407 178 A N 0.139 123.044 122.820 0.141 0.000 2.387 178 A HA 0.944 5.264 4.320 0.000 0.000 0.303 178 A C -0.211 177.451 177.584 0.130 0.000 1.145 178 A CA -0.496 51.667 52.037 0.211 0.000 0.801 178 A CB 1.490 20.687 19.000 0.328 0.000 1.342 178 A HN 1.268 nan 8.150 nan 0.000 0.440 179 S N -0.434 115.345 115.700 0.132 0.000 2.548 179 S HA 0.837 5.307 4.470 0.000 0.000 0.286 179 S C -0.669 174.031 174.600 0.167 0.000 1.098 179 S CA -0.448 57.830 58.200 0.129 0.000 0.930 179 S CB 1.650 64.919 63.200 0.116 0.000 1.070 179 S HN 1.247 nan 8.310 nan 0.000 0.480 180 S N 1.434 117.262 115.700 0.212 0.000 2.552 180 S HA 0.792 5.262 4.470 0.000 0.000 0.272 180 S C -2.282 172.577 174.600 0.432 0.000 1.150 180 S CA -0.668 57.708 58.200 0.295 0.000 0.849 180 S CB 1.075 64.448 63.200 0.288 0.000 1.113 180 S HN 0.881 nan 8.310 nan 0.000 0.458 181 Y N 1.234 121.671 120.300 0.229 0.000 2.565 181 Y HA 0.786 5.336 4.550 0.000 0.000 0.330 181 Y C -1.922 174.019 175.900 0.069 0.000 1.150 181 Y CA -1.297 56.931 58.100 0.214 0.000 1.055 181 Y CB 0.571 39.075 38.460 0.074 0.000 1.337 181 Y HN 0.736 nan 8.280 nan 0.000 0.457 182 L N 2.202 123.439 121.223 0.023 0.000 2.408 182 L HA 0.918 5.259 4.340 0.000 0.000 0.268 182 L C -1.321 175.436 176.870 -0.187 0.000 0.986 182 L CA -0.390 54.228 54.840 -0.370 0.000 0.820 182 L CB 2.474 43.919 42.059 -1.024 0.000 1.303 182 L HN 0.764 nan 8.230 nan 0.000 0.411 183 S N 5.553 121.153 115.700 -0.166 0.000 2.596 183 S HA 0.715 5.185 4.470 0.000 0.000 0.318 183 S C -0.564 173.989 174.600 -0.078 0.000 1.097 183 S CA -0.650 57.509 58.200 -0.068 0.000 1.080 183 S CB 1.033 64.241 63.200 0.013 0.000 0.991 183 S HN 0.625 nan 8.310 nan 0.000 0.471 184 L N 0.936 122.128 121.223 -0.052 0.000 2.171 184 L HA 0.897 5.237 4.340 0.000 0.000 0.253 184 L C 0.019 176.906 176.870 0.028 0.000 1.054 184 L CA -1.156 53.680 54.840 -0.008 0.000 0.927 184 L CB 1.060 43.126 42.059 0.012 0.000 1.513 184 L HN 0.498 nan 8.230 nan 0.000 0.471 185 T N -4.858 109.733 114.554 0.062 0.000 2.949 185 T HA 0.525 4.875 4.350 0.000 0.000 0.287 185 T C -2.219 172.555 174.700 0.124 0.000 1.034 185 T CA -1.898 60.245 62.100 0.072 0.000 1.018 185 T CB 1.696 70.599 68.868 0.058 0.000 1.135 185 T HN 0.385 nan 8.240 nan 0.000 0.532 186 P HA -0.247 nan 4.420 nan 0.000 0.217 186 P C 1.830 179.265 177.300 0.226 0.000 1.162 186 P CA 1.570 64.783 63.100 0.188 0.000 0.901 186 P CB -0.010 31.772 31.700 0.136 0.000 0.793 187 E N -0.110 120.180 120.200 0.151 0.000 2.114 187 E HA -0.297 4.053 4.350 0.000 0.000 0.199 187 E C 2.012 178.701 176.600 0.148 0.000 1.008 187 E CA 1.586 58.060 56.400 0.124 0.000 0.810 187 E CB -1.089 28.663 29.700 0.087 0.000 0.739 187 E HN 0.249 nan 8.360 nan 0.000 0.456 188 Q N 0.114 120.022 119.800 0.180 0.000 2.245 188 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 188 Q C 1.618 177.814 176.000 0.327 0.000 0.955 188 Q CA 1.267 57.202 55.803 0.220 0.000 0.870 188 Q CB -0.468 28.373 28.738 0.173 0.000 0.945 188 Q HN 0.605 nan 8.270 nan 0.000 0.461 189 W N 0.740 122.162 121.300 0.204 0.000 2.409 189 W HA -0.133 4.527 4.660 0.000 0.000 0.299 189 W C 0.972 177.631 176.519 0.234 0.000 1.203 189 W CA 1.154 58.660 57.345 0.268 0.000 1.298 189 W CB 0.069 29.628 29.460 0.166 0.000 1.127 189 W HN 0.078 nan 8.180 nan 0.000 0.528 190 K N 0.402 120.813 120.400 0.018 0.000 2.211 190 K HA -0.090 4.230 4.320 0.000 0.000 0.203 190 K C 2.178 178.713 176.600 -0.108 0.000 1.050 190 K CA 1.575 57.807 56.287 -0.092 0.000 0.945 190 K CB -0.069 32.467 32.500 0.061 0.000 0.732 190 K HN -0.032 nan 8.250 nan 0.000 0.451 191 S N -0.493 115.188 115.700 -0.031 0.000 2.425 191 S HA -0.009 4.461 4.470 0.000 0.000 0.225 191 S C 0.493 174.985 174.600 -0.181 0.000 1.024 191 S CA 0.330 58.494 58.200 -0.059 0.000 0.951 191 S CB -0.033 63.184 63.200 0.027 0.000 0.796 191 S HN 0.300 nan 8.310 nan 0.000 0.498 192 H N 1.436 120.399 119.070 -0.178 0.000 2.562 192 H HA 0.306 4.862 4.556 0.000 0.000 0.314 192 H C 0.897 175.990 175.328 -0.392 0.000 1.079 192 H CA -0.097 55.799 56.048 -0.254 0.000 1.349 192 H CB 0.890 30.511 29.762 -0.236 0.000 1.432 192 H HN 0.195 nan 8.280 nan 0.000 0.479 193 R N 1.747 122.089 120.500 -0.263 0.000 2.055 193 R HA 0.029 4.369 4.340 0.000 0.000 0.221 193 R C 0.537 176.739 176.300 -0.163 0.000 1.154 193 R CA 0.584 56.546 56.100 -0.229 0.000 0.975 193 R CB 0.102 30.301 30.300 -0.169 0.000 0.869 193 R HN 0.465 nan 8.270 nan 0.000 0.437 194 S N -0.618 115.012 115.700 -0.116 0.000 2.648 194 S HA 0.564 5.035 4.470 0.000 0.000 0.305 194 S C -1.066 173.451 174.600 -0.139 0.000 1.094 194 S CA -0.729 57.450 58.200 -0.034 0.000 0.983 194 S CB 1.544 64.741 63.200 -0.006 0.000 1.101 194 S HN 0.190 nan 8.310 nan 0.000 0.514 195 Y N 0.250 120.694 120.300 0.240 0.000 2.294 195 Y HA 0.424 4.974 4.550 0.000 0.000 0.329 195 Y C -0.378 175.642 175.900 0.200 0.000 1.135 195 Y CA -0.512 57.773 58.100 0.309 0.000 1.213 195 Y CB 1.748 40.492 38.460 0.474 0.000 1.141 195 Y HN 0.798 nan 8.280 nan 0.000 0.446 196 S N 1.662 117.518 115.700 0.260 0.000 2.565 196 S HA 0.678 5.149 4.470 0.000 0.000 0.290 196 S C -0.825 173.824 174.600 0.082 0.000 1.150 196 S CA -0.697 57.581 58.200 0.130 0.000 1.058 196 S CB 1.993 65.249 63.200 0.093 0.000 1.032 196 S HN 0.664 nan 8.310 nan 0.000 0.510 197 c N 2.247 120.808 118.600 -0.065 0.000 2.547 197 c HA 0.694 5.264 4.570 0.000 0.000 0.313 197 c C -0.870 173.164 174.090 -0.093 0.000 1.191 197 c CA -0.382 55.827 56.329 -0.200 0.000 1.474 197 c CB 1.114 43.301 42.510 -0.539 0.000 2.081 197 c HN 1.007 nan 8.230 nan 0.000 0.476 198 Q N 4.032 123.803 119.800 -0.047 0.000 2.363 198 Q HA 0.641 4.982 4.340 0.000 0.000 0.265 198 Q C -0.545 175.459 176.000 0.007 0.000 1.032 198 Q CA -0.431 55.374 55.803 0.003 0.000 0.746 198 Q CB 1.449 30.212 28.738 0.043 0.000 1.237 198 Q HN 0.871 nan 8.270 nan 0.000 0.475 199 V N 1.079 120.995 119.914 0.002 0.000 3.096 199 V HA 0.935 5.055 4.120 0.000 0.000 0.319 199 V C -0.378 175.726 176.094 0.017 0.000 1.082 199 V CA 0.151 62.459 62.300 0.013 0.000 1.022 199 V CB 1.765 33.599 31.823 0.019 0.000 1.103 199 V HN 0.832 nan 8.190 nan 0.000 0.455 200 T N -0.124 114.436 114.554 0.010 0.000 2.816 200 T HA 0.619 4.970 4.350 0.000 0.000 0.299 200 T C -1.554 173.156 174.700 0.017 0.000 1.230 200 T CA -0.265 61.840 62.100 0.009 0.000 1.007 200 T CB 1.605 70.467 68.868 -0.011 0.000 1.289 200 T HN 1.481 nan 8.240 nan 0.000 0.508 201 H N 1.083 120.068 119.070 -0.142 0.000 3.361 201 H HA 0.287 4.843 4.556 0.000 0.000 0.386 201 H C -0.713 174.533 175.328 -0.136 0.000 1.599 201 H CA 0.059 55.974 56.048 -0.222 0.000 1.641 201 H CB -0.205 29.383 29.762 -0.289 0.000 2.241 201 H HN 0.897 nan 8.280 nan 0.000 0.639 202 E N 2.914 122.883 120.200 -0.385 0.000 2.252 202 E HA -0.260 4.090 4.350 0.000 0.000 0.218 202 E C 1.040 177.559 176.600 -0.134 0.000 1.253 202 E CA 1.125 57.360 56.400 -0.276 0.000 0.705 202 E CB -1.259 28.224 29.700 -0.362 0.000 1.172 202 E HN 1.187 nan 8.360 nan 0.000 0.369 203 G N -0.534 108.214 108.800 -0.087 0.000 2.284 203 G HA2 -0.367 3.594 3.960 0.000 0.000 0.247 203 G HA3 -0.367 3.594 3.960 0.000 0.000 0.247 203 G C 0.336 175.227 174.900 -0.015 0.000 1.012 203 G CA 0.267 45.342 45.100 -0.042 0.000 0.618 203 G HN 0.436 nan 8.290 nan 0.000 0.521 204 S N 1.522 117.220 115.700 -0.002 0.000 2.494 204 S HA 0.551 5.021 4.470 0.000 0.000 0.312 204 S C 0.168 174.789 174.600 0.034 0.000 1.121 204 S CA 0.731 58.952 58.200 0.035 0.000 1.068 204 S CB 1.325 64.573 63.200 0.079 0.000 1.141 204 S HN 0.774 nan 8.310 nan 0.000 0.527 205 T N 2.751 117.318 114.554 0.022 0.000 2.885 205 T HA 0.673 5.024 4.350 0.000 0.000 0.285 205 T C -0.814 173.900 174.700 0.023 0.000 1.019 205 T CA -0.503 61.609 62.100 0.019 0.000 1.010 205 T CB 0.918 69.790 68.868 0.007 0.000 1.022 205 T HN 0.253 nan 8.240 nan 0.000 0.466 206 V N 3.898 123.826 119.914 0.023 0.000 2.709 206 V HA 0.568 4.688 4.120 0.000 0.000 0.308 206 V C -0.608 175.497 176.094 0.018 0.000 1.062 206 V CA -0.776 61.538 62.300 0.022 0.000 0.901 206 V CB 2.002 33.841 31.823 0.027 0.000 1.003 206 V HN 0.978 nan 8.190 nan 0.000 0.425 207 E N 3.538 123.749 120.200 0.018 0.000 2.331 207 E HA 0.385 4.735 4.350 0.000 0.000 0.243 207 E C -0.067 176.541 176.600 0.014 0.000 0.925 207 E CA -0.469 55.942 56.400 0.018 0.000 0.760 207 E CB 1.005 30.719 29.700 0.024 0.000 1.254 207 E HN 0.501 nan 8.360 nan 0.000 0.419 208 K N 0.997 121.400 120.400 0.005 0.000 2.260 208 K HA 0.140 4.460 4.320 0.000 0.000 0.191 208 K C -0.408 176.197 176.600 0.008 0.000 1.076 208 K CA 1.146 57.435 56.287 0.004 0.000 1.077 208 K CB -0.485 32.010 32.500 -0.008 0.000 1.423 208 K HN 0.675 nan 8.250 nan 0.000 0.462 209 T N -0.760 113.798 114.554 0.006 0.000 0.582 209 T HA -0.143 4.207 4.350 0.000 0.000 0.769 209 T C 0.654 175.361 174.700 0.012 0.000 0.992 209 T CA 0.711 62.818 62.100 0.012 0.000 4.053 209 T CB -0.766 68.116 68.868 0.024 0.000 2.289 209 T HN 0.194 nan 8.240 nan 0.000 0.395 210 V N 4.932 124.852 119.914 0.010 0.000 2.719 210 V HA 0.401 4.521 4.120 0.000 0.000 0.252 210 V C 2.109 178.209 176.094 0.009 0.000 1.065 210 V CA 1.904 64.209 62.300 0.008 0.000 1.086 210 V CB -1.016 30.809 31.823 0.003 0.000 0.700 210 V HN 1.652 nan 8.190 nan 0.000 0.467 211 A N 2.298 125.126 122.820 0.013 0.000 2.584 211 A HA 0.248 4.568 4.320 0.000 0.000 0.239 211 A C -1.065 176.529 177.584 0.016 0.000 1.043 211 A CA 0.162 52.209 52.037 0.017 0.000 0.756 211 A CB -0.374 18.644 19.000 0.031 0.000 0.963 211 A HN 0.570 nan 8.150 nan 0.000 0.511 212 P HA 0.263 nan 4.420 nan 0.000 0.248 212 P C 0.120 177.427 177.300 0.012 0.000 1.708 212 P CA 0.477 63.584 63.100 0.011 0.000 1.062 212 P CB 0.069 31.774 31.700 0.008 0.000 1.562 213 T N -1.765 112.798 114.554 0.016 0.000 2.578 213 T HA -0.120 4.230 4.350 0.000 0.000 0.141 213 T C -0.040 174.674 174.700 0.024 0.000 2.194 213 T CA 0.085 62.194 62.100 0.015 0.000 1.034 213 T CB -0.909 67.964 68.868 0.008 0.000 2.535 213 T HN 0.193 nan 8.240 nan 0.000 0.268 214 E N -0.672 119.541 120.200 0.021 0.000 2.406 214 E HA 0.223 4.573 4.350 0.000 0.000 0.204 214 E C 1.293 177.908 176.600 0.024 0.000 0.820 214 E CA 0.621 57.041 56.400 0.034 0.000 1.136 214 E CB 0.327 30.048 29.700 0.035 0.000 1.129 214 E HN 0.875 nan 8.360 nan 0.000 0.530 215 C N 1.377 120.681 119.300 0.007 0.000 0.170 215 C HA -0.294 4.167 4.460 0.000 0.000 0.017 215 C C 1.544 176.542 174.990 0.013 0.000 0.171 215 C CA 0.933 59.954 59.018 0.004 0.000 0.499 215 C CB -1.520 26.222 27.740 0.004 0.000 3.212 215 C HN 0.794 nan 8.230 nan 0.000 1.118 216 S N 0.000 115.707 115.700 0.012 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.210 58.200 0.017 0.000 1.107 216 S CB 0.000 63.208 63.200 0.013 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517