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 1j98_1_A DATA FIRST_RESID 4 DATA SEQUENCE VESFELDHNA VVAPYVRHCG VHKVGTDGVV NKFDIRFCQP NKQAMKPDTI DATA SEQUENCE HTLEHLLAFT IRSHAEKYDH FDIIDISPMG XQTGYYLVVS GETTSAEIVD DATA SEQUENCE LLEDTMKEAV EITEIPAANE KQCGQAKLHD LEGAKRLMRF WLSQDKEELL DATA SEQUENCE KVFG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.956 176.094 -0.229 0.000 1.182 4 V CA 0.000 62.085 62.300 -0.358 0.000 1.235 4 V CB 0.000 31.219 31.823 -1.006 0.000 1.184 5 E N 1.828 121.955 120.200 -0.122 0.000 2.108 5 E HA -0.270 4.082 4.350 0.003 0.000 0.203 5 E C 2.071 178.702 176.600 0.052 0.000 1.022 5 E CA 2.364 58.749 56.400 -0.025 0.000 0.823 5 E CB 0.216 29.906 29.700 -0.016 0.000 0.744 5 E HN 0.744 nan 8.360 nan 0.000 0.456 6 S N -0.748 114.978 115.700 0.043 0.000 2.399 6 S HA -0.110 4.362 4.470 0.003 0.000 0.231 6 S C 1.692 176.554 174.600 0.437 0.000 1.022 6 S CA 0.779 59.129 58.200 0.249 0.000 0.983 6 S CB -0.325 63.054 63.200 0.298 0.000 0.803 6 S HN 0.233 nan 8.310 nan 0.000 0.480 7 F N 1.813 121.865 119.950 0.170 0.000 2.333 7 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 7 F C 2.290 178.177 175.800 0.145 0.000 1.083 7 F CA 0.496 58.579 58.000 0.139 0.000 1.395 7 F CB -0.669 38.378 39.000 0.078 0.000 1.056 7 F HN 0.284 nan 8.300 nan 0.000 0.529 8 E N -0.076 120.303 120.200 0.299 0.000 2.474 8 E HA 0.030 4.382 4.350 0.003 0.000 0.194 8 E C 0.671 177.379 176.600 0.179 0.000 1.041 8 E CA -0.076 56.441 56.400 0.195 0.000 0.874 8 E CB -0.193 29.581 29.700 0.123 0.000 0.914 8 E HN 0.203 nan 8.360 nan 0.000 0.498 9 L N 2.548 123.898 121.223 0.211 0.000 2.380 9 L HA 0.116 4.458 4.340 0.003 0.000 0.273 9 L C -0.012 176.972 176.870 0.191 0.000 1.138 9 L CA -0.098 54.822 54.840 0.132 0.000 0.832 9 L CB 0.744 42.784 42.059 -0.032 0.000 1.124 9 L HN -0.263 nan 8.230 nan 0.000 0.454 10 D N 3.303 123.807 120.400 0.173 0.000 2.402 10 D HA 0.035 4.678 4.640 0.003 0.000 0.235 10 D C 1.041 177.460 176.300 0.198 0.000 1.226 10 D CA 0.237 54.357 54.000 0.200 0.000 0.918 10 D CB 0.205 41.094 40.800 0.149 0.000 1.043 10 D HN 0.612 nan 8.370 nan 0.000 0.506 11 H N 2.515 121.670 119.070 0.142 0.000 2.491 11 H HA -0.062 4.495 4.556 0.002 0.000 0.290 11 H C 0.942 176.343 175.328 0.122 0.000 1.050 11 H CA 0.458 56.587 56.048 0.135 0.000 1.309 11 H CB 0.543 30.376 29.762 0.117 0.000 1.392 11 H HN 0.413 nan 8.280 nan 0.000 0.554 12 N N 0.738 119.568 118.700 0.217 0.000 2.331 12 N HA -0.050 4.692 4.740 0.003 0.000 0.180 12 N C 1.822 177.419 175.510 0.145 0.000 1.019 12 N CA 0.818 53.959 53.050 0.151 0.000 0.881 12 N CB 0.109 38.663 38.487 0.113 0.000 0.972 12 N HN 0.328 nan 8.380 nan 0.000 0.435 13 A N 0.632 123.561 122.820 0.181 0.000 2.115 13 A HA 0.130 4.452 4.320 0.003 0.000 0.211 13 A C 1.142 178.898 177.584 0.287 0.000 1.169 13 A CA -0.087 52.088 52.037 0.229 0.000 0.787 13 A CB -0.224 18.922 19.000 0.243 0.000 0.858 13 A HN 0.086 nan 8.150 nan 0.000 0.474 14 V N -2.007 117.999 119.914 0.153 0.000 3.185 14 V HA 0.539 4.661 4.120 0.003 0.000 0.305 14 V C -0.173 175.945 176.094 0.039 0.000 1.090 14 V CA -0.507 61.734 62.300 -0.099 0.000 1.107 14 V CB 1.217 32.926 31.823 -0.190 0.000 1.061 14 V HN 0.085 nan 8.190 nan 0.000 0.480 15 V N 3.438 123.360 119.914 0.012 0.000 2.357 15 V HA 0.722 4.844 4.120 0.003 0.000 0.281 15 V C 0.575 176.779 176.094 0.183 0.000 1.015 15 V CA 0.089 62.442 62.300 0.089 0.000 0.827 15 V CB 0.537 32.387 31.823 0.044 0.000 1.018 15 V HN 1.393 nan 8.190 nan 0.000 0.432 16 A N 7.080 130.011 122.820 0.186 0.000 2.287 16 A HA 0.862 5.185 4.320 0.003 0.000 0.273 16 A C -2.399 175.179 177.584 -0.010 0.000 1.091 16 A CA -1.259 50.829 52.037 0.085 0.000 0.817 16 A CB 0.115 19.140 19.000 0.040 0.000 1.069 16 A HN 0.612 nan 8.150 nan 0.000 0.492 17 P HA 0.491 nan 4.420 nan 0.000 0.274 17 P C -1.208 175.900 177.300 -0.319 0.000 1.231 17 P CA 0.348 63.256 63.100 -0.320 0.000 0.790 17 P CB 0.376 31.697 31.700 -0.631 0.000 0.951 18 Y N -1.637 118.545 120.300 -0.197 0.000 2.689 18 Y HA 0.682 5.234 4.550 0.004 0.000 0.333 18 Y C -1.838 174.098 175.900 0.060 0.000 1.208 18 Y CA -1.607 56.399 58.100 -0.157 0.000 1.055 18 Y CB 0.367 38.739 38.460 -0.146 0.000 1.304 18 Y HN 0.056 nan 8.280 nan 0.000 0.455 19 V N 2.934 123.061 119.914 0.355 0.000 2.409 19 V HA 0.608 4.731 4.120 0.003 0.000 0.291 19 V C -0.528 175.806 176.094 0.400 0.000 1.020 19 V CA -0.705 61.819 62.300 0.374 0.000 0.848 19 V CB 1.373 33.341 31.823 0.242 0.000 0.990 19 V HN 0.802 nan 8.190 nan 0.000 0.430 20 R N 2.861 123.635 120.500 0.456 0.000 2.480 20 R HA 0.412 4.754 4.340 0.003 0.000 0.306 20 R C -0.586 175.911 176.300 0.328 0.000 0.958 20 R CA -0.673 55.604 56.100 0.294 0.000 0.861 20 R CB 1.086 31.490 30.300 0.173 0.000 1.171 20 R HN 0.931 nan 8.270 nan 0.000 0.445 21 H N 4.746 123.880 119.070 0.106 0.000 3.004 21 H HA 0.096 4.654 4.556 0.004 0.000 0.267 21 H C 0.987 176.207 175.328 -0.180 0.000 1.165 21 H CA -0.693 55.227 56.048 -0.214 0.000 1.450 21 H CB 0.538 30.223 29.762 -0.128 0.000 1.488 21 H HN 0.833 nan 8.280 nan 0.000 0.478 22 C N 2.292 121.608 119.300 0.027 0.000 2.674 22 C HA 0.564 5.026 4.460 0.003 0.000 0.276 22 C C 1.090 176.054 174.990 -0.044 0.000 1.300 22 C CA 0.160 59.194 59.018 0.027 0.000 1.732 22 C CB -0.603 27.226 27.740 0.148 0.000 2.076 22 C HN 0.751 nan 8.230 nan 0.000 0.548 23 G N -0.323 108.438 108.800 -0.066 0.000 2.720 23 G HA2 0.548 4.510 3.960 0.003 0.000 0.295 23 G HA3 0.548 4.510 3.960 0.003 0.000 0.295 23 G C -1.945 172.878 174.900 -0.128 0.000 1.437 23 G CA -0.003 45.024 45.100 -0.121 0.000 0.886 23 G HN 0.587 nan 8.290 nan 0.000 0.509 24 V N 1.660 121.401 119.914 -0.288 0.000 2.789 24 V HA 0.791 4.913 4.120 0.003 0.000 0.311 24 V C -1.339 174.504 176.094 -0.418 0.000 1.073 24 V CA -0.791 61.400 62.300 -0.181 0.000 0.921 24 V CB 2.071 33.824 31.823 -0.116 0.000 1.009 24 V HN 0.865 nan 8.190 nan 0.000 0.426 25 H N 3.794 122.852 119.070 -0.019 0.000 2.759 25 H HA 0.391 4.949 4.556 0.003 0.000 0.354 25 H C -0.890 174.434 175.328 -0.007 0.000 1.074 25 H CA -0.912 55.124 56.048 -0.019 0.000 1.226 25 H CB 2.217 31.966 29.762 -0.020 0.000 1.648 25 H HN 0.597 nan 8.280 nan 0.000 0.529 26 K N 2.026 122.473 120.400 0.077 0.000 2.368 26 K HA 0.313 4.635 4.320 0.003 0.000 0.282 26 K C -1.097 175.538 176.600 0.059 0.000 1.035 26 K CA -0.202 56.114 56.287 0.050 0.000 0.973 26 K CB 0.398 32.912 32.500 0.023 0.000 0.957 26 K HN 0.308 nan 8.250 nan 0.000 0.474 27 V N 4.364 124.306 119.914 0.046 0.000 2.623 27 V HA 0.657 4.779 4.120 0.003 0.000 0.304 27 V C 0.504 176.613 176.094 0.025 0.000 1.054 27 V CA -0.257 62.065 62.300 0.036 0.000 0.882 27 V CB 0.757 32.604 31.823 0.039 0.000 1.002 27 V HN 1.066 nan 8.190 nan 0.000 0.424 28 G N 4.449 113.260 108.800 0.019 0.000 2.601 28 G HA2 -0.265 3.697 3.960 0.003 0.000 0.261 28 G HA3 -0.265 3.697 3.960 0.003 0.000 0.261 28 G C 0.893 175.801 174.900 0.013 0.000 1.289 28 G CA 0.791 45.900 45.100 0.014 0.000 0.920 28 G HN 1.565 nan 8.290 nan 0.000 0.571 29 T N -3.175 111.385 114.554 0.010 0.000 3.057 29 T HA 0.275 4.627 4.350 0.003 0.000 0.254 29 T C 1.185 175.889 174.700 0.008 0.000 1.094 29 T CA 1.801 63.906 62.100 0.008 0.000 1.088 29 T CB 0.102 68.973 68.868 0.006 0.000 0.934 29 T HN 1.188 nan 8.240 nan 0.000 0.497 30 D N -0.208 120.198 120.400 0.009 0.000 2.563 30 D HA 0.262 4.904 4.640 0.003 0.000 0.256 30 D C 0.690 176.997 176.300 0.011 0.000 1.400 30 D CA -0.412 53.593 54.000 0.007 0.000 0.800 30 D CB -0.307 40.495 40.800 0.003 0.000 1.145 30 D HN 0.453 nan 8.370 nan 0.000 0.501 31 G N 0.096 108.906 108.800 0.018 0.000 2.461 31 G HA2 0.645 4.607 3.960 0.003 0.000 0.329 31 G HA3 0.645 4.607 3.960 0.003 0.000 0.329 31 G C -0.370 174.553 174.900 0.038 0.000 1.170 31 G CA -0.581 44.536 45.100 0.027 0.000 0.935 31 G HN 0.481 nan 8.290 nan 0.000 0.492 32 V N -1.982 117.963 119.914 0.052 0.000 3.049 32 V HA 0.809 4.931 4.120 0.003 0.000 0.309 32 V C -0.755 175.394 176.094 0.092 0.000 1.148 32 V CA -1.041 61.301 62.300 0.070 0.000 0.990 32 V CB 1.535 33.397 31.823 0.065 0.000 1.039 32 V HN 0.592 nan 8.190 nan 0.000 0.430 33 V N 3.002 122.986 119.914 0.118 0.000 2.513 33 V HA 0.580 4.702 4.120 0.003 0.000 0.299 33 V C -0.383 175.810 176.094 0.166 0.000 1.035 33 V CA -0.466 61.911 62.300 0.129 0.000 0.889 33 V CB 1.728 33.606 31.823 0.092 0.000 0.988 33 V HN 1.000 nan 8.190 nan 0.000 0.440 34 N N 3.581 122.367 118.700 0.143 0.000 2.314 34 N HA 0.535 5.277 4.740 0.003 0.000 0.304 34 N C -0.959 174.572 175.510 0.035 0.000 1.073 34 N CA -0.656 52.449 53.050 0.092 0.000 0.822 34 N CB 2.662 41.189 38.487 0.067 0.000 1.280 34 N HN 0.568 nan 8.380 nan 0.000 0.489 35 K N 1.325 121.669 120.400 -0.093 0.000 2.316 35 K HA 0.533 4.855 4.320 0.003 0.000 0.251 35 K C -1.198 175.227 176.600 -0.291 0.000 0.934 35 K CA -0.467 55.805 56.287 -0.025 0.000 0.802 35 K CB 1.665 34.202 32.500 0.062 0.000 1.171 35 K HN 0.325 nan 8.250 nan 0.000 0.426 36 F N 0.769 120.832 119.950 0.189 0.000 2.540 36 F HA 0.165 4.695 4.527 0.005 0.000 0.317 36 F C -0.040 175.915 175.800 0.259 0.000 1.104 36 F CA -1.052 57.055 58.000 0.179 0.000 0.913 36 F CB 1.602 40.625 39.000 0.038 0.000 1.170 36 F HN 0.418 nan 8.300 nan 0.000 0.450 37 D N 3.762 124.385 120.400 0.372 0.000 2.380 37 D HA 0.229 4.871 4.640 0.003 0.000 0.230 37 D C -0.711 175.694 176.300 0.176 0.000 1.154 37 D CA -0.207 53.893 54.000 0.166 0.000 0.859 37 D CB 0.506 41.443 40.800 0.227 0.000 1.045 37 D HN 0.205 nan 8.370 nan 0.000 0.495 38 I N 4.140 124.761 120.570 0.085 0.000 2.310 38 I HA 0.234 4.406 4.170 0.003 0.000 0.287 38 I C 0.449 176.611 176.117 0.075 0.000 1.073 38 I CA -0.690 60.667 61.300 0.095 0.000 1.216 38 I CB 0.083 38.129 38.000 0.076 0.000 1.415 38 I HN 0.257 nan 8.210 nan 0.000 0.480 39 R N 4.488 124.911 120.500 -0.128 0.000 2.215 39 R HA 0.406 4.748 4.340 0.003 0.000 0.336 39 R C 0.096 176.411 176.300 0.025 0.000 0.996 39 R CA -0.167 55.779 56.100 -0.256 0.000 0.847 39 R CB 0.382 30.036 30.300 -1.076 0.000 1.127 39 R HN 0.287 nan 8.270 nan 0.000 0.465 40 F N 1.105 121.132 119.950 0.129 0.000 2.147 40 F HA 0.149 4.678 4.527 0.003 0.000 0.291 40 F C 0.793 176.765 175.800 0.286 0.000 1.093 40 F CA 0.563 58.763 58.000 0.332 0.000 1.263 40 F CB 0.208 39.407 39.000 0.332 0.000 1.036 40 F HN 0.317 nan 8.300 nan 0.000 0.481 41 C N 0.077 119.577 119.300 0.333 0.000 2.397 41 C HA 0.525 4.987 4.460 0.003 0.000 0.343 41 C C 0.138 175.214 174.990 0.144 0.000 1.188 41 C CA -1.038 58.110 59.018 0.217 0.000 1.992 41 C CB 0.971 28.785 27.740 0.123 0.000 2.358 41 C HN 0.189 nan 8.230 nan 0.000 0.518 42 Q N 2.463 122.345 119.800 0.137 0.000 2.293 42 Q HA 0.261 4.603 4.340 0.003 0.000 0.263 42 Q C -2.435 173.635 176.000 0.117 0.000 1.002 42 Q CA -1.018 54.861 55.803 0.127 0.000 0.910 42 Q CB 0.360 29.170 28.738 0.120 0.000 1.185 42 Q HN 0.394 nan 8.270 nan 0.000 0.401 43 P HA -0.104 nan 4.420 nan 0.000 0.261 43 P C -0.734 176.632 177.300 0.111 0.000 1.183 43 P CA 0.634 63.831 63.100 0.162 0.000 0.761 43 P CB 0.365 32.233 31.700 0.279 0.000 0.785 44 N N 1.520 120.263 118.700 0.072 0.000 2.753 44 N HA -0.190 4.552 4.740 0.003 0.000 0.251 44 N C 0.596 176.131 175.510 0.041 0.000 1.097 44 N CA 1.048 54.124 53.050 0.043 0.000 0.786 44 N CB -0.610 37.900 38.487 0.037 0.000 1.137 44 N HN 0.534 nan 8.380 nan 0.000 0.566 45 K N 0.040 120.468 120.400 0.048 0.000 2.485 45 K HA 0.207 4.529 4.320 0.003 0.000 0.200 45 K C 0.546 177.162 176.600 0.027 0.000 1.344 45 K CA 0.806 57.117 56.287 0.040 0.000 0.948 45 K CB 0.504 33.037 32.500 0.054 0.000 1.454 45 K HN 0.172 nan 8.250 nan 0.000 0.502 46 Q N -0.846 118.972 119.800 0.029 0.000 2.495 46 Q HA 0.741 5.083 4.340 0.003 0.000 0.287 46 Q C -1.572 174.433 176.000 0.008 0.000 1.078 46 Q CA -0.679 55.127 55.803 0.006 0.000 0.793 46 Q CB 2.770 31.501 28.738 -0.012 0.000 1.459 46 Q HN 0.245 nan 8.270 nan 0.000 0.422 47 A N 0.805 123.617 122.820 -0.014 0.000 2.594 47 A HA 0.760 5.083 4.320 0.003 0.000 0.295 47 A C -1.353 176.206 177.584 -0.041 0.000 1.071 47 A CA -0.756 51.269 52.037 -0.020 0.000 0.685 47 A CB 1.269 20.257 19.000 -0.021 0.000 1.285 47 A HN 0.663 nan 8.150 nan 0.000 0.405 48 M N 1.925 121.493 119.600 -0.053 0.000 2.255 48 M HA 0.309 4.791 4.480 0.003 0.000 0.336 48 M C 0.209 176.473 176.300 -0.059 0.000 1.135 48 M CA -0.489 54.771 55.300 -0.067 0.000 1.145 48 M CB 0.810 33.352 32.600 -0.096 0.000 1.473 48 M HN 0.509 nan 8.290 nan 0.000 0.462 49 K N 1.952 122.322 120.400 -0.051 0.000 2.202 49 K HA 0.204 4.526 4.320 0.003 0.000 0.264 49 K C -1.856 174.718 176.600 -0.043 0.000 1.010 49 K CA -1.542 54.719 56.287 -0.043 0.000 0.940 49 K CB 0.317 32.797 32.500 -0.034 0.000 0.983 49 K HN 0.266 nan 8.250 nan 0.000 0.475 50 P HA -0.214 nan 4.420 nan 0.000 0.216 50 P C 0.620 177.904 177.300 -0.026 0.000 1.153 50 P CA 1.519 64.592 63.100 -0.045 0.000 0.858 50 P CB 0.192 31.860 31.700 -0.054 0.000 0.789 51 D N -1.780 118.604 120.400 -0.027 0.000 2.117 51 D HA -0.128 4.514 4.640 0.003 0.000 0.198 51 D C 1.583 177.876 176.300 -0.011 0.000 0.982 51 D CA 1.619 55.603 54.000 -0.026 0.000 0.828 51 D CB -1.739 39.044 40.800 -0.028 0.000 0.967 51 D HN 0.073 nan 8.370 nan 0.000 0.464 52 T N 0.870 115.417 114.554 -0.011 0.000 2.684 52 T HA -0.073 4.279 4.350 0.003 0.000 0.267 52 T C 2.131 176.840 174.700 0.015 0.000 1.036 52 T CA 1.251 63.346 62.100 -0.008 0.000 1.148 52 T CB -0.377 68.475 68.868 -0.028 0.000 0.863 52 T HN 0.192 nan 8.240 nan 0.000 0.436 53 I N 0.041 120.620 120.570 0.016 0.000 2.226 53 I HA -0.223 3.949 4.170 0.003 0.000 0.245 53 I C 2.483 178.710 176.117 0.184 0.000 1.100 53 I CA 1.541 62.879 61.300 0.063 0.000 1.374 53 I CB -0.438 37.539 38.000 -0.039 0.000 1.057 53 I HN 0.443 nan 8.210 nan 0.000 0.413 54 H N 0.410 119.475 119.070 -0.009 0.000 2.326 54 H HA -0.150 4.409 4.556 0.004 0.000 0.301 54 H C 2.261 177.620 175.328 0.051 0.000 1.081 54 H CA 1.746 57.784 56.048 -0.017 0.000 1.334 54 H CB 0.275 29.903 29.762 -0.224 0.000 1.385 54 H HN 0.207 nan 8.280 nan 0.000 0.504 55 T N 1.638 116.191 114.554 -0.002 0.000 2.746 55 T HA -0.149 4.203 4.350 0.003 0.000 0.267 55 T C 2.008 176.731 174.700 0.037 0.000 1.039 55 T CA 1.105 63.216 62.100 0.018 0.000 1.142 55 T CB -0.343 68.555 68.868 0.051 0.000 0.866 55 T HN 0.155 nan 8.240 nan 0.000 0.444 56 L N 1.494 122.741 121.223 0.041 0.000 2.131 56 L HA 0.015 4.357 4.340 0.003 0.000 0.210 56 L C 2.394 179.226 176.870 -0.064 0.000 1.092 56 L CA 1.755 56.577 54.840 -0.030 0.000 0.759 56 L CB -0.717 41.295 42.059 -0.078 0.000 0.903 56 L HN 0.287 nan 8.230 nan 0.000 0.435 57 E N -1.256 119.007 120.200 0.104 0.000 2.038 57 E HA -0.283 4.069 4.350 0.003 0.000 0.195 57 E C 2.113 178.809 176.600 0.159 0.000 1.000 57 E CA 1.641 58.130 56.400 0.149 0.000 0.803 57 E CB -0.316 29.605 29.700 0.368 0.000 0.750 57 E HN 0.701 nan 8.360 nan 0.000 0.448 58 H N 0.243 119.344 119.070 0.052 0.000 2.319 58 H HA -0.132 4.426 4.556 0.003 0.000 0.299 58 H C 2.482 177.823 175.328 0.022 0.000 1.092 58 H CA 1.478 57.541 56.048 0.024 0.000 1.302 58 H CB 0.009 29.740 29.762 -0.051 0.000 1.373 58 H HN 0.234 nan 8.280 nan 0.000 0.497 59 L N 0.437 121.735 121.223 0.124 0.000 2.017 59 L HA -0.204 4.138 4.340 0.003 0.000 0.208 59 L C 2.638 179.564 176.870 0.093 0.000 1.073 59 L CA 0.838 55.734 54.840 0.093 0.000 0.745 59 L CB -0.424 41.655 42.059 0.033 0.000 0.894 59 L HN 0.215 nan 8.230 nan 0.000 0.432 60 L N -0.328 120.891 121.223 -0.007 0.000 2.027 60 L HA -0.174 4.168 4.340 0.003 0.000 0.206 60 L C 2.928 179.804 176.870 0.011 0.000 1.074 60 L CA 1.169 55.976 54.840 -0.055 0.000 0.745 60 L CB -0.766 41.161 42.059 -0.221 0.000 0.898 60 L HN 0.231 nan 8.230 nan 0.000 0.433 61 A N -0.236 122.606 122.820 0.035 0.000 1.908 61 A HA -0.277 4.045 4.320 0.003 0.000 0.218 61 A C 2.174 179.819 177.584 0.102 0.000 1.181 61 A CA 1.695 53.767 52.037 0.057 0.000 0.627 61 A CB -0.822 18.207 19.000 0.048 0.000 0.818 61 A HN 0.414 nan 8.150 nan 0.000 0.445 62 F N 1.158 121.098 119.950 -0.016 0.000 2.206 62 F HA -0.073 4.456 4.527 0.003 0.000 0.298 62 F C 2.252 178.055 175.800 0.006 0.000 1.090 62 F CA 2.101 60.096 58.000 -0.010 0.000 1.323 62 F CB -0.148 38.850 39.000 -0.004 0.000 1.028 62 F HN 0.213 nan 8.300 nan 0.000 0.492 63 T N 0.231 114.839 114.554 0.089 0.000 3.031 63 T HA 0.047 4.399 4.350 0.003 0.000 0.254 63 T C 2.118 176.869 174.700 0.085 0.000 1.060 63 T CA 0.819 62.951 62.100 0.054 0.000 1.135 63 T CB -0.236 68.722 68.868 0.151 0.000 0.896 63 T HN 0.321 nan 8.240 nan 0.000 0.472 64 I N 1.130 121.740 120.570 0.067 0.000 2.493 64 I HA -0.157 4.015 4.170 0.003 0.000 0.254 64 I C 2.473 178.629 176.117 0.066 0.000 1.160 64 I CA 0.898 62.253 61.300 0.091 0.000 1.445 64 I CB 0.058 38.085 38.000 0.046 0.000 1.086 64 I HN 0.008 nan 8.210 nan 0.000 0.433 65 R N 0.356 120.847 120.500 -0.015 0.000 2.080 65 R HA -0.190 4.152 4.340 0.003 0.000 0.236 65 R C 2.523 178.767 176.300 -0.094 0.000 1.137 65 R CA 1.771 57.837 56.100 -0.056 0.000 0.943 65 R CB -1.427 28.813 30.300 -0.100 0.000 0.846 65 R HN 0.468 nan 8.270 nan 0.000 0.431 66 S N 0.579 116.172 115.700 -0.180 0.000 2.359 66 S HA -0.173 4.299 4.470 0.003 0.000 0.224 66 S C 1.879 176.309 174.600 -0.284 0.000 1.035 66 S CA 1.120 59.150 58.200 -0.284 0.000 1.018 66 S CB -0.296 62.641 63.200 -0.439 0.000 0.876 66 S HN 0.425 nan 8.310 nan 0.000 0.448 67 H N 0.874 119.928 119.070 -0.026 0.000 2.428 67 H HA 0.201 4.759 4.556 0.003 0.000 0.296 67 H C 2.521 177.899 175.328 0.084 0.000 1.062 67 H CA 1.206 57.266 56.048 0.019 0.000 1.350 67 H CB -0.663 29.128 29.762 0.049 0.000 1.403 67 H HN 0.617 nan 8.280 nan 0.000 0.533 68 A N 1.586 124.503 122.820 0.161 0.000 2.014 68 A HA -0.146 4.176 4.320 0.003 0.000 0.218 68 A C 2.315 179.900 177.584 0.001 0.000 1.163 68 A CA 1.199 53.314 52.037 0.131 0.000 0.652 68 A CB -0.332 18.690 19.000 0.037 0.000 0.808 68 A HN 0.642 nan 8.150 nan 0.000 0.449 69 E N 0.766 120.932 120.200 -0.057 0.000 2.265 69 E HA -0.225 4.127 4.350 0.003 0.000 0.196 69 E C 1.385 177.903 176.600 -0.136 0.000 0.996 69 E CA 1.353 57.692 56.400 -0.102 0.000 0.832 69 E CB -0.310 29.326 29.700 -0.107 0.000 0.756 69 E HN 0.636 nan 8.360 nan 0.000 0.491 70 K N -0.052 120.239 120.400 -0.182 0.000 2.365 70 K HA -0.040 4.282 4.320 0.003 0.000 0.199 70 K C -0.216 176.127 176.600 -0.428 0.000 1.045 70 K CA 0.531 56.628 56.287 -0.316 0.000 0.962 70 K CB -0.084 32.178 32.500 -0.397 0.000 0.759 70 K HN 0.201 nan 8.250 nan 0.000 0.469 71 Y N 1.230 121.397 120.300 -0.222 0.000 2.367 71 Y HA 0.074 4.626 4.550 0.004 0.000 0.342 71 Y C 0.700 176.434 175.900 -0.278 0.000 0.979 71 Y CA -0.713 57.218 58.100 -0.282 0.000 1.161 71 Y CB 1.034 39.164 38.460 -0.550 0.000 1.155 71 Y HN -0.060 nan 8.280 nan 0.000 0.503 72 D N 0.415 120.783 120.400 -0.054 0.000 2.348 72 D HA -0.060 4.582 4.640 0.003 0.000 0.211 72 D C 1.051 177.481 176.300 0.216 0.000 0.998 72 D CA 1.128 55.126 54.000 -0.004 0.000 0.873 72 D CB 0.132 40.896 40.800 -0.059 0.000 0.925 72 D HN 0.791 nan 8.370 nan 0.000 0.524 73 H N -1.428 117.687 119.070 0.075 0.000 2.586 73 H HA 0.152 4.710 4.556 0.004 0.000 0.273 73 H C -0.084 175.384 175.328 0.233 0.000 0.997 73 H CA -0.248 55.888 56.048 0.147 0.000 1.177 73 H CB 0.699 30.569 29.762 0.181 0.000 1.471 73 H HN 0.073 nan 8.280 nan 0.000 0.538 74 F N -0.977 119.081 119.950 0.181 0.000 2.626 74 F HA 0.551 5.081 4.527 0.004 0.000 0.311 74 F C -1.793 174.057 175.800 0.083 0.000 1.088 74 F CA -1.263 56.796 58.000 0.099 0.000 0.949 74 F CB 1.796 40.826 39.000 0.050 0.000 1.322 74 F HN -0.289 nan 8.300 nan 0.000 0.461 75 D N 2.224 122.751 120.400 0.213 0.000 2.732 75 D HA 0.375 5.017 4.640 0.003 0.000 0.229 75 D C -0.836 175.582 176.300 0.197 0.000 1.152 75 D CA -0.217 53.839 54.000 0.092 0.000 0.854 75 D CB 3.096 43.930 40.800 0.056 0.000 1.590 75 D HN 0.360 nan 8.370 nan 0.000 0.468 76 I N 2.199 122.851 120.570 0.137 0.000 2.416 76 I HA 0.162 4.334 4.170 0.003 0.000 0.288 76 I C 1.508 177.682 176.117 0.096 0.000 1.051 76 I CA 0.064 61.447 61.300 0.139 0.000 1.375 76 I CB 0.853 38.914 38.000 0.103 0.000 1.407 76 I HN 0.433 nan 8.210 nan 0.000 0.516 77 I N 3.385 124.014 120.570 0.098 0.000 2.729 77 I HA 0.061 4.233 4.170 0.003 0.000 0.256 77 I C 0.260 176.415 176.117 0.063 0.000 1.115 77 I CA 0.728 62.070 61.300 0.070 0.000 1.446 77 I CB 0.371 38.408 38.000 0.063 0.000 1.176 77 I HN 0.609 nan 8.210 nan 0.000 0.446 78 D N -0.466 119.982 120.400 0.079 0.000 2.706 78 D HA 0.438 5.080 4.640 0.003 0.000 0.225 78 D C -1.536 174.828 176.300 0.107 0.000 1.241 78 D CA -0.452 53.596 54.000 0.080 0.000 0.784 78 D CB 2.395 43.238 40.800 0.071 0.000 1.521 78 D HN 0.006 nan 8.370 nan 0.000 0.461 79 I N 2.072 122.707 120.570 0.108 0.000 2.478 79 I HA 0.653 4.825 4.170 0.003 0.000 0.287 79 I C -1.466 174.764 176.117 0.189 0.000 1.042 79 I CA -0.011 61.373 61.300 0.141 0.000 1.067 79 I CB 1.416 39.456 38.000 0.066 0.000 1.233 79 I HN 0.311 nan 8.210 nan 0.000 0.431 80 S N 7.821 123.685 115.700 0.274 0.000 2.549 80 S HA 0.620 5.092 4.470 0.003 0.000 0.280 80 S C -2.768 172.017 174.600 0.309 0.000 1.109 80 S CA -1.016 57.348 58.200 0.273 0.000 0.905 80 S CB 2.286 65.597 63.200 0.185 0.000 1.081 80 S HN 0.462 nan 8.310 nan 0.000 0.477 81 P HA 0.245 nan 4.420 nan 0.000 0.274 81 P C -0.954 176.291 177.300 -0.092 0.000 1.231 81 P CA -0.363 62.615 63.100 -0.203 0.000 0.790 81 P CB 0.380 31.966 31.700 -0.190 0.000 0.951 82 M N 1.148 120.629 119.600 -0.198 0.000 2.235 82 M HA 0.323 4.805 4.480 0.003 0.000 0.351 82 M C 1.401 177.672 176.300 -0.049 0.000 1.178 82 M CA -0.088 55.180 55.300 -0.055 0.000 1.143 82 M CB 0.720 33.252 32.600 -0.114 0.000 1.530 82 M HN 0.406 nan 8.290 nan 0.000 0.461 86 T N -3.288 111.219 114.554 -0.078 0.000 3.044 86 T HA 0.569 4.921 4.350 0.003 0.000 0.260 86 T C 0.766 175.464 174.700 -0.003 0.000 1.019 86 T CA 0.542 62.634 62.100 -0.013 0.000 0.921 86 T CB 1.129 70.022 68.868 0.041 0.000 1.053 86 T HN 0.316 nan 8.240 nan 0.000 0.533 87 G N -0.196 108.507 108.800 -0.162 0.000 2.356 87 G HA2 0.482 4.444 3.960 0.003 0.000 0.281 87 G HA3 0.482 4.444 3.960 0.003 0.000 0.281 87 G C -2.355 172.246 174.900 -0.498 0.000 1.246 87 G CA -0.977 44.055 45.100 -0.113 0.000 0.889 87 G HN 0.180 nan 8.290 nan 0.000 0.486 88 Y N -1.177 119.093 120.300 -0.051 0.000 2.553 88 Y HA 0.673 5.226 4.550 0.004 0.000 0.347 88 Y C -0.924 174.896 175.900 -0.134 0.000 1.019 88 Y CA -0.752 57.316 58.100 -0.054 0.000 1.032 88 Y CB 2.181 40.648 38.460 0.012 0.000 1.284 88 Y HN 0.549 nan 8.280 nan 0.000 0.466 89 Y N 2.196 122.628 120.300 0.220 0.000 2.342 89 Y HA 0.524 5.076 4.550 0.003 0.000 0.334 89 Y C -0.620 175.392 175.900 0.186 0.000 1.067 89 Y CA -0.784 57.426 58.100 0.184 0.000 1.128 89 Y CB 1.518 40.053 38.460 0.125 0.000 1.200 89 Y HN 0.411 nan 8.280 nan 0.000 0.464 90 L N 4.673 126.118 121.223 0.369 0.000 2.325 90 L HA 0.677 5.019 4.340 0.003 0.000 0.281 90 L C -1.436 175.606 176.870 0.286 0.000 1.004 90 L CA -0.644 54.356 54.840 0.266 0.000 0.823 90 L CB 1.245 43.418 42.059 0.190 0.000 1.236 90 L HN 0.382 nan 8.230 nan 0.000 0.415 91 V N 6.007 126.042 119.914 0.201 0.000 2.384 91 V HA 0.693 4.815 4.120 0.003 0.000 0.287 91 V C -0.262 175.926 176.094 0.155 0.000 1.020 91 V CA -0.473 61.922 62.300 0.158 0.000 0.850 91 V CB 1.630 33.504 31.823 0.084 0.000 0.987 91 V HN 0.670 nan 8.190 nan 0.000 0.436 92 V N 2.142 122.161 119.914 0.176 0.000 2.914 92 V HA 0.917 5.039 4.120 0.003 0.000 0.314 92 V C -0.059 176.135 176.094 0.167 0.000 1.084 92 V CA -0.624 61.788 62.300 0.188 0.000 0.963 92 V CB 2.216 34.161 31.823 0.205 0.000 1.025 92 V HN 0.877 nan 8.190 nan 0.000 0.432 93 S N 1.823 117.628 115.700 0.175 0.000 2.578 93 S HA 0.943 5.415 4.470 0.003 0.000 0.283 93 S C 0.425 175.140 174.600 0.192 0.000 1.195 93 S CA 0.190 58.478 58.200 0.147 0.000 1.050 93 S CB 0.735 64.001 63.200 0.110 0.000 1.012 93 S HN 2.915 nan 8.310 nan 0.000 0.511 94 G N 1.296 110.187 108.800 0.151 0.000 2.710 94 G HA2 -0.039 3.923 3.960 0.003 0.000 0.668 94 G HA3 -0.039 3.923 3.960 0.003 0.000 0.668 94 G C -1.189 173.807 174.900 0.160 0.000 1.320 94 G CA -0.839 44.358 45.100 0.161 0.000 0.860 94 G HN 0.808 nan 8.290 nan 0.000 0.538 95 E N 0.140 120.434 120.200 0.155 0.000 2.227 95 E HA 0.669 5.021 4.350 0.003 0.000 0.282 95 E C 0.266 176.931 176.600 0.109 0.000 1.015 95 E CA 0.240 56.717 56.400 0.129 0.000 0.823 95 E CB 1.746 31.514 29.700 0.114 0.000 1.081 95 E HN 0.758 nan 8.360 nan 0.000 0.396 96 T N 0.740 115.294 114.554 0.001 0.000 2.711 96 T HA 0.521 4.873 4.350 0.003 0.000 0.302 96 T C -1.151 173.517 174.700 -0.054 0.000 1.373 96 T CA -0.407 61.590 62.100 -0.172 0.000 1.000 96 T CB 1.475 69.846 68.868 -0.829 0.000 1.483 96 T HN 0.532 nan 8.240 nan 0.000 0.499 97 T N -0.893 113.583 114.554 -0.131 0.000 2.901 97 T HA 0.553 4.905 4.350 0.003 0.000 0.293 97 T C 1.115 175.746 174.700 -0.115 0.000 1.084 97 T CA -0.268 61.839 62.100 0.011 0.000 1.008 97 T CB 1.356 70.252 68.868 0.046 0.000 1.170 97 T HN 0.374 nan 8.240 nan 0.000 0.509 98 S N 0.471 116.227 115.700 0.093 0.000 2.383 98 S HA -0.084 4.388 4.470 0.003 0.000 0.229 98 S C 2.416 176.969 174.600 -0.079 0.000 1.030 98 S CA 1.355 59.565 58.200 0.016 0.000 1.002 98 S CB -0.908 62.404 63.200 0.188 0.000 0.829 98 S HN 0.912 nan 8.310 nan 0.000 0.467 99 A N 1.190 123.992 122.820 -0.030 0.000 1.902 99 A HA -0.140 4.182 4.320 0.003 0.000 0.217 99 A C 2.028 179.576 177.584 -0.060 0.000 1.181 99 A CA 1.686 53.707 52.037 -0.026 0.000 0.623 99 A CB -0.563 18.441 19.000 0.007 0.000 0.818 99 A HN 0.558 nan 8.150 nan 0.000 0.443 100 E N -0.482 119.651 120.200 -0.112 0.000 2.106 100 E HA -0.144 4.208 4.350 0.003 0.000 0.192 100 E C 1.770 178.208 176.600 -0.269 0.000 0.984 100 E CA 1.051 57.361 56.400 -0.151 0.000 0.806 100 E CB -0.083 29.493 29.700 -0.207 0.000 0.750 100 E HN 0.490 nan 8.360 nan 0.000 0.458 101 I N 0.612 120.931 120.570 -0.418 0.000 2.286 101 I HA -0.208 3.964 4.170 0.003 0.000 0.248 101 I C 2.344 178.346 176.117 -0.190 0.000 1.115 101 I CA 0.787 61.814 61.300 -0.455 0.000 1.392 101 I CB -1.021 36.487 38.000 -0.820 0.000 1.065 101 I HN 0.102 nan 8.210 nan 0.000 0.418 102 V N 1.197 121.054 119.914 -0.096 0.000 2.287 102 V HA -0.289 3.833 4.120 0.003 0.000 0.248 102 V C 2.228 178.348 176.094 0.043 0.000 1.053 102 V CA 1.986 64.307 62.300 0.034 0.000 1.027 102 V CB -0.629 31.209 31.823 0.025 0.000 0.646 102 V HN 0.324 nan 8.190 nan 0.000 0.447 103 D N -0.265 120.149 120.400 0.023 0.000 2.117 103 D HA -0.154 4.489 4.640 0.003 0.000 0.197 103 D C 1.947 178.299 176.300 0.086 0.000 0.987 103 D CA 1.207 55.250 54.000 0.071 0.000 0.829 103 D CB -0.381 40.495 40.800 0.127 0.000 0.961 103 D HN 0.350 nan 8.370 nan 0.000 0.460 104 L N 0.631 121.896 121.223 0.071 0.000 2.017 104 L HA -0.117 4.226 4.340 0.003 0.000 0.208 104 L C 2.125 178.997 176.870 0.003 0.000 1.073 104 L CA 1.481 56.378 54.840 0.094 0.000 0.745 104 L CB -0.626 41.456 42.059 0.038 0.000 0.894 104 L HN 0.021 nan 8.230 nan 0.000 0.432 105 L N -0.640 120.565 121.223 -0.031 0.000 2.141 105 L HA -0.188 4.154 4.340 0.003 0.000 0.209 105 L C 2.566 179.413 176.870 -0.039 0.000 1.094 105 L CA 1.504 56.294 54.840 -0.082 0.000 0.763 105 L CB -0.546 41.429 42.059 -0.139 0.000 0.908 105 L HN 0.471 nan 8.230 nan 0.000 0.437 106 E N 0.372 120.598 120.200 0.044 0.000 2.051 106 E HA -0.244 4.108 4.350 0.003 0.000 0.192 106 E C 1.632 178.200 176.600 -0.053 0.000 0.991 106 E CA 1.519 57.951 56.400 0.053 0.000 0.799 106 E CB 0.130 29.867 29.700 0.063 0.000 0.748 106 E HN 0.395 nan 8.360 nan 0.000 0.449 107 D N -0.206 120.122 120.400 -0.120 0.000 2.144 107 D HA -0.120 4.523 4.640 0.003 0.000 0.199 107 D C 1.937 177.869 176.300 -0.613 0.000 0.984 107 D CA 1.478 55.286 54.000 -0.320 0.000 0.834 107 D CB -0.359 40.260 40.800 -0.302 0.000 0.955 107 D HN 0.216 nan 8.370 nan 0.000 0.465 108 T N 0.790 115.076 114.554 -0.446 0.000 2.701 108 T HA -0.083 4.269 4.350 0.003 0.000 0.263 108 T C 2.148 176.771 174.700 -0.128 0.000 1.040 108 T CA 0.924 62.855 62.100 -0.281 0.000 1.147 108 T CB -0.111 68.698 68.868 -0.099 0.000 0.865 108 T HN 0.134 nan 8.240 nan 0.000 0.426 109 M N 0.469 120.013 119.600 -0.093 0.000 2.254 109 M HA -0.004 4.478 4.480 0.003 0.000 0.265 109 M C 2.289 178.591 176.300 0.004 0.000 1.066 109 M CA 1.291 56.575 55.300 -0.025 0.000 1.123 109 M CB -0.315 32.282 32.600 -0.004 0.000 1.388 109 M HN 0.134 nan 8.290 nan 0.000 0.425 110 K N 0.211 120.598 120.400 -0.021 0.000 2.103 110 K HA -0.213 4.109 4.320 0.003 0.000 0.207 110 K C 1.902 178.511 176.600 0.015 0.000 1.048 110 K CA 1.419 57.706 56.287 0.001 0.000 0.930 110 K CB -0.119 32.372 32.500 -0.014 0.000 0.716 110 K HN 0.400 nan 8.250 nan 0.000 0.444 111 E N 0.507 120.712 120.200 0.009 0.000 2.046 111 E HA -0.127 4.225 4.350 0.003 0.000 0.190 111 E C 1.951 178.599 176.600 0.080 0.000 0.982 111 E CA 0.830 57.275 56.400 0.076 0.000 0.800 111 E CB -0.019 29.790 29.700 0.182 0.000 0.756 111 E HN 0.282 nan 8.360 nan 0.000 0.449 112 A N 1.061 123.923 122.820 0.070 0.000 1.972 112 A HA -0.147 4.175 4.320 0.003 0.000 0.219 112 A C 2.374 179.991 177.584 0.056 0.000 1.169 112 A CA 1.597 53.680 52.037 0.076 0.000 0.635 112 A CB -0.905 18.130 19.000 0.059 0.000 0.810 112 A HN 0.338 nan 8.150 nan 0.000 0.446 113 V N -2.552 117.393 119.914 0.051 0.000 2.867 113 V HA -0.110 4.012 4.120 0.003 0.000 0.260 113 V C 1.400 177.520 176.094 0.042 0.000 1.099 113 V CA 1.935 64.265 62.300 0.050 0.000 1.122 113 V CB -0.686 31.172 31.823 0.058 0.000 0.708 113 V HN 0.479 nan 8.190 nan 0.000 0.490 114 E N 0.570 120.797 120.200 0.046 0.000 2.479 114 E HA 0.335 4.687 4.350 0.003 0.000 0.193 114 E C 0.765 177.388 176.600 0.037 0.000 1.049 114 E CA -0.130 56.294 56.400 0.040 0.000 0.870 114 E CB 0.220 29.946 29.700 0.044 0.000 0.944 114 E HN 0.621 nan 8.360 nan 0.000 0.492 115 I N 2.161 122.755 120.570 0.040 0.000 2.588 115 I HA -0.071 4.101 4.170 0.003 0.000 0.283 115 I C 1.653 177.770 176.117 -0.001 0.000 1.119 115 I CA 0.425 61.742 61.300 0.028 0.000 1.419 115 I CB 0.963 38.981 38.000 0.030 0.000 1.394 115 I HN -0.025 nan 8.210 nan 0.000 0.562 116 T N 0.696 115.243 114.554 -0.012 0.000 2.990 116 T HA 0.156 4.508 4.350 0.003 0.000 0.250 116 T C 0.408 175.078 174.700 -0.050 0.000 1.041 116 T CA -0.179 61.907 62.100 -0.023 0.000 1.010 116 T CB 0.232 69.092 68.868 -0.013 0.000 1.003 116 T HN 0.628 nan 8.240 nan 0.000 0.499 117 E N 0.802 120.959 120.200 -0.072 0.000 2.246 117 E HA 0.475 4.827 4.350 0.003 0.000 0.266 117 E C -1.114 175.382 176.600 -0.174 0.000 0.880 117 E CA -0.915 55.418 56.400 -0.112 0.000 0.762 117 E CB 1.691 31.331 29.700 -0.100 0.000 1.180 117 E HN 0.339 nan 8.360 nan 0.000 0.416 118 I N 6.013 126.452 120.570 -0.219 0.000 2.517 118 I HA 0.116 4.288 4.170 0.003 0.000 0.285 118 I C -1.934 173.983 176.117 -0.333 0.000 1.106 118 I CA -1.687 59.434 61.300 -0.299 0.000 1.402 118 I CB 0.332 38.063 38.000 -0.448 0.000 1.399 118 I HN 0.332 nan 8.210 nan 0.000 0.535 119 P HA 0.081 nan 4.420 nan 0.000 0.267 119 P C 0.233 177.416 177.300 -0.196 0.000 1.205 119 P CA 0.051 62.845 63.100 -0.510 0.000 0.765 119 P CB 0.964 31.940 31.700 -1.207 0.000 0.828 120 A N 2.569 125.303 122.820 -0.143 0.000 2.860 120 A HA -0.104 4.218 4.320 0.003 0.000 0.267 120 A C 0.901 178.512 177.584 0.046 0.000 1.421 120 A CA 0.732 52.758 52.037 -0.018 0.000 0.831 120 A CB -2.296 16.700 19.000 -0.007 0.000 1.041 120 A HN 0.733 nan 8.150 nan 0.000 0.623 121 A N 0.374 123.109 122.820 -0.142 0.000 3.056 121 A HA 0.545 4.867 4.320 0.003 0.000 0.274 121 A C 0.301 177.832 177.584 -0.089 0.000 1.661 121 A CA 0.495 52.372 52.037 -0.267 0.000 1.363 121 A CB -1.048 17.559 19.000 -0.655 0.000 1.139 121 A HN 1.811 nan 8.150 nan 0.000 0.598 122 N N -2.129 116.578 118.700 0.013 0.000 2.823 122 N HA 0.216 4.958 4.740 0.003 0.000 0.251 122 N C 0.039 175.584 175.510 0.058 0.000 1.392 122 N CA -0.766 52.298 53.050 0.023 0.000 0.864 122 N CB 0.563 39.051 38.487 0.000 0.000 1.481 122 N HN 0.051 nan 8.380 nan 0.000 0.508 123 E N -0.158 120.071 120.200 0.047 0.000 2.204 123 E HA -0.188 4.164 4.350 0.003 0.000 0.194 123 E C 0.955 177.585 176.600 0.050 0.000 0.989 123 E CA 0.860 57.292 56.400 0.053 0.000 0.824 123 E CB 0.051 29.774 29.700 0.038 0.000 0.756 123 E HN 0.614 nan 8.360 nan 0.000 0.477 124 K N 0.893 121.316 120.400 0.038 0.000 2.155 124 K HA -0.134 4.188 4.320 0.003 0.000 0.203 124 K C 1.717 178.342 176.600 0.042 0.000 1.052 124 K CA 1.128 57.435 56.287 0.033 0.000 0.948 124 K CB 0.235 32.748 32.500 0.023 0.000 0.728 124 K HN 0.056 nan 8.250 nan 0.000 0.448 125 Q N -1.018 118.814 119.800 0.053 0.000 2.282 125 Q HA 0.114 4.456 4.340 0.003 0.000 0.206 125 Q C -0.414 175.645 176.000 0.099 0.000 0.878 125 Q CA -0.247 55.590 55.803 0.058 0.000 0.944 125 Q CB 1.177 29.939 28.738 0.041 0.000 1.100 125 Q HN 0.212 nan 8.270 nan 0.000 0.509 126 C N -1.572 117.812 119.300 0.140 0.000 2.880 126 C HA 0.610 5.072 4.460 0.003 0.000 0.320 126 C C 1.439 176.538 174.990 0.182 0.000 1.176 126 C CA -0.482 58.678 59.018 0.236 0.000 1.390 126 C CB 1.323 29.290 27.740 0.378 0.000 1.846 126 C HN 0.533 nan 8.230 nan 0.000 0.478 127 G N 1.635 110.535 108.800 0.167 0.000 2.744 127 G HA2 0.133 4.095 3.960 0.003 0.000 0.211 127 G HA3 0.133 4.095 3.960 0.003 0.000 0.211 127 G C 0.520 175.461 174.900 0.068 0.000 1.143 127 G CA 0.634 45.786 45.100 0.088 0.000 0.788 127 G HN 0.805 nan 8.290 nan 0.000 0.534 128 Q N -0.478 119.399 119.800 0.127 0.000 3.825 128 Q HA 0.491 4.833 4.340 0.003 0.000 0.218 128 Q C 1.011 177.123 176.000 0.187 0.000 0.882 128 Q CA -0.175 55.681 55.803 0.088 0.000 0.766 128 Q CB 0.731 29.451 28.738 -0.031 0.000 1.497 128 Q HN 0.123 nan 8.270 nan 0.000 0.428 129 A N 1.761 124.688 122.820 0.178 0.000 2.076 129 A HA -0.154 4.168 4.320 0.003 0.000 0.220 129 A C 1.626 179.333 177.584 0.205 0.000 1.160 129 A CA 1.232 53.397 52.037 0.213 0.000 0.653 129 A CB 0.011 19.085 19.000 0.125 0.000 0.801 129 A HN 0.553 nan 8.150 nan 0.000 0.455 130 K N -1.356 119.111 120.400 0.112 0.000 2.366 130 K HA 0.081 4.403 4.320 0.003 0.000 0.198 130 K C 0.128 176.759 176.600 0.051 0.000 1.044 130 K CA 0.181 56.513 56.287 0.074 0.000 0.973 130 K CB -0.084 32.438 32.500 0.037 0.000 0.767 130 K HN 0.382 nan 8.250 nan 0.000 0.475 131 L N 2.504 123.731 121.223 0.006 0.000 2.466 131 L HA 0.115 4.457 4.340 0.003 0.000 0.248 131 L C -1.169 175.544 176.870 -0.261 0.000 1.240 131 L CA 0.203 55.008 54.840 -0.058 0.000 1.180 131 L CB -0.388 41.649 42.059 -0.036 0.000 1.413 131 L HN 0.058 nan 8.230 nan 0.000 0.406 132 H N 1.097 120.150 119.070 -0.029 0.000 2.930 132 H HA 0.481 5.039 4.556 0.004 0.000 0.371 132 H C -1.326 173.952 175.328 -0.084 0.000 1.169 132 H CA -0.769 55.204 56.048 -0.125 0.000 1.157 132 H CB 2.372 31.997 29.762 -0.227 0.000 1.789 132 H HN 0.168 nan 8.280 nan 0.000 0.547 133 D N 2.869 123.302 120.400 0.055 0.000 2.337 133 D HA 0.024 4.666 4.640 0.003 0.000 0.238 133 D C 0.399 176.700 176.300 0.001 0.000 1.331 133 D CA -0.490 53.519 54.000 0.015 0.000 0.967 133 D CB 0.852 41.653 40.800 0.002 0.000 1.382 133 D HN 0.249 nan 8.370 nan 0.000 0.549 134 L N 3.139 124.351 121.223 -0.018 0.000 2.046 134 L HA -0.013 4.329 4.340 0.003 0.000 0.208 134 L C 1.750 178.613 176.870 -0.011 0.000 1.077 134 L CA 1.917 56.740 54.840 -0.029 0.000 0.747 134 L CB -0.159 41.869 42.059 -0.051 0.000 0.896 134 L HN 0.331 nan 8.230 nan 0.000 0.432 135 E N -0.144 120.052 120.200 -0.006 0.000 2.110 135 E HA -0.138 4.214 4.350 0.003 0.000 0.193 135 E C 2.123 178.728 176.600 0.009 0.000 0.988 135 E CA 1.191 57.593 56.400 0.003 0.000 0.804 135 E CB -0.761 28.939 29.700 0.002 0.000 0.745 135 E HN 0.625 nan 8.360 nan 0.000 0.458 136 G N 1.190 109.992 108.800 0.003 0.000 2.418 136 G HA2 -0.197 3.765 3.960 0.003 0.000 0.217 136 G HA3 -0.197 3.765 3.960 0.003 0.000 0.217 136 G C 1.766 176.670 174.900 0.007 0.000 1.158 136 G CA 1.303 46.404 45.100 0.001 0.000 0.771 136 G HN 0.398 nan 8.290 nan 0.000 0.545 137 A N 0.882 123.704 122.820 0.003 0.000 1.908 137 A HA -0.035 4.287 4.320 0.003 0.000 0.218 137 A C 2.306 179.910 177.584 0.035 0.000 1.181 137 A CA 1.999 54.037 52.037 0.002 0.000 0.627 137 A CB -0.362 18.634 19.000 -0.007 0.000 0.818 137 A HN 0.382 nan 8.150 nan 0.000 0.445 138 K N -0.912 119.511 120.400 0.037 0.000 2.097 138 K HA -0.142 4.180 4.320 0.003 0.000 0.206 138 K C 2.354 179.010 176.600 0.093 0.000 1.049 138 K CA 1.356 57.680 56.287 0.061 0.000 0.933 138 K CB -0.176 32.350 32.500 0.043 0.000 0.717 138 K HN 0.490 nan 8.250 nan 0.000 0.442 139 R N 0.917 121.464 120.500 0.078 0.000 2.091 139 R HA -0.115 4.228 4.340 0.003 0.000 0.238 139 R C 2.110 178.512 176.300 0.171 0.000 1.136 139 R CA 1.083 57.241 56.100 0.097 0.000 0.959 139 R CB -0.038 30.291 30.300 0.048 0.000 0.856 139 R HN 0.094 nan 8.270 nan 0.000 0.437 140 L N 0.299 121.623 121.223 0.169 0.000 2.109 140 L HA -0.106 4.237 4.340 0.003 0.000 0.207 140 L C 2.373 179.559 176.870 0.526 0.000 1.086 140 L CA 1.527 56.556 54.840 0.315 0.000 0.760 140 L CB -0.725 41.416 42.059 0.136 0.000 0.910 140 L HN 0.399 nan 8.230 nan 0.000 0.437 141 M N -1.068 118.744 119.600 0.354 0.000 2.175 141 M HA -0.184 4.298 4.480 0.003 0.000 0.264 141 M C 2.338 178.835 176.300 0.328 0.000 1.063 141 M CA 1.468 56.982 55.300 0.358 0.000 1.119 141 M CB -0.354 32.360 32.600 0.189 0.000 1.377 141 M HN 0.159 nan 8.290 nan 0.000 0.415 142 R N -0.446 120.207 120.500 0.256 0.000 2.096 142 R HA -0.150 4.192 4.340 0.003 0.000 0.235 142 R C 2.113 178.563 176.300 0.251 0.000 1.127 142 R CA 1.487 57.712 56.100 0.207 0.000 0.968 142 R CB -0.535 29.858 30.300 0.156 0.000 0.861 142 R HN 0.290 nan 8.270 nan 0.000 0.440 143 F N 0.837 120.888 119.950 0.167 0.000 2.102 143 F HA -0.259 4.270 4.527 0.003 0.000 0.298 143 F C 2.176 178.053 175.800 0.128 0.000 1.105 143 F CA 1.341 59.426 58.000 0.142 0.000 1.239 143 F CB -0.370 38.739 39.000 0.182 0.000 0.991 143 F HN 0.130 nan 8.300 nan 0.000 0.474 144 W N 1.276 122.573 121.300 -0.005 0.000 2.355 144 W HA -0.219 4.442 4.660 0.003 0.000 0.309 144 W C 1.880 178.275 176.519 -0.208 0.000 1.206 144 W CA 1.826 59.019 57.345 -0.254 0.000 1.284 144 W CB -0.752 28.577 29.460 -0.218 0.000 1.145 144 W HN 0.067 nan 8.180 nan 0.000 0.502 145 L N 1.699 123.009 121.223 0.145 0.000 2.456 145 L HA -0.200 4.142 4.340 0.003 0.000 0.224 145 L C 2.692 179.523 176.870 -0.064 0.000 1.148 145 L CA 1.393 56.268 54.840 0.059 0.000 0.825 145 L CB -0.808 41.325 42.059 0.123 0.000 0.937 145 L HN -0.001 nan 8.230 nan 0.000 0.450 146 S N -1.789 113.846 115.700 -0.109 0.000 2.481 146 S HA -0.037 4.436 4.470 0.003 0.000 0.231 146 S C 1.011 175.488 174.600 -0.205 0.000 0.996 146 S CA 0.098 58.224 58.200 -0.123 0.000 0.942 146 S CB -0.062 63.083 63.200 -0.093 0.000 0.768 146 S HN 0.306 nan 8.310 nan 0.000 0.520 147 Q N 2.182 121.783 119.800 -0.332 0.000 2.259 147 Q HA 0.357 4.699 4.340 0.003 0.000 0.246 147 Q C -0.858 174.980 176.000 -0.271 0.000 0.920 147 Q CA -0.306 55.279 55.803 -0.362 0.000 0.895 147 Q CB 0.631 29.020 28.738 -0.581 0.000 1.220 147 Q HN 0.370 nan 8.270 nan 0.000 0.439 148 D N 1.605 121.881 120.400 -0.207 0.000 2.382 148 D HA 0.025 4.667 4.640 0.003 0.000 0.245 148 D C 1.011 177.207 176.300 -0.174 0.000 1.120 148 D CA 0.019 53.928 54.000 -0.152 0.000 0.890 148 D CB 0.953 41.688 40.800 -0.109 0.000 1.201 148 D HN 0.296 nan 8.370 nan 0.000 0.433 149 K N 1.410 121.733 120.400 -0.128 0.000 2.063 149 K HA -0.206 4.116 4.320 0.003 0.000 0.208 149 K C 1.780 178.321 176.600 -0.097 0.000 1.048 149 K CA 1.283 57.504 56.287 -0.111 0.000 0.928 149 K CB 0.053 32.518 32.500 -0.059 0.000 0.713 149 K HN 0.578 nan 8.250 nan 0.000 0.442 150 E N 0.899 121.053 120.200 -0.077 0.000 2.153 150 E HA -0.211 4.141 4.350 0.003 0.000 0.194 150 E C 1.487 178.043 176.600 -0.073 0.000 0.988 150 E CA 1.001 57.366 56.400 -0.058 0.000 0.811 150 E CB -0.047 29.626 29.700 -0.044 0.000 0.746 150 E HN 0.220 nan 8.360 nan 0.000 0.466 151 E N 1.129 121.265 120.200 -0.108 0.000 2.112 151 E HA -0.024 4.328 4.350 0.003 0.000 0.190 151 E C 2.349 178.861 176.600 -0.147 0.000 0.979 151 E CA 0.512 56.840 56.400 -0.121 0.000 0.814 151 E CB -0.194 29.419 29.700 -0.145 0.000 0.762 151 E HN 0.386 nan 8.360 nan 0.000 0.460 152 L N 0.403 121.500 121.223 -0.210 0.000 2.191 152 L HA -0.121 4.221 4.340 0.003 0.000 0.212 152 L C 2.197 179.020 176.870 -0.078 0.000 1.103 152 L CA 0.682 55.380 54.840 -0.238 0.000 0.769 152 L CB -0.270 41.574 42.059 -0.359 0.000 0.908 152 L HN 0.068 nan 8.230 nan 0.000 0.438 153 L N -0.752 120.437 121.223 -0.057 0.000 2.591 153 L HA 0.003 4.345 4.340 0.003 0.000 0.228 153 L C 0.616 177.473 176.870 -0.021 0.000 1.133 153 L CA 0.317 55.150 54.840 -0.012 0.000 0.880 153 L CB -0.046 42.010 42.059 -0.005 0.000 1.033 153 L HN 0.077 nan 8.230 nan 0.000 0.450 154 K N 0.260 120.635 120.400 -0.043 0.000 2.290 154 K HA 0.183 4.505 4.320 0.003 0.000 0.250 154 K C 0.977 177.498 176.600 -0.131 0.000 1.092 154 K CA -0.321 55.939 56.287 -0.046 0.000 1.006 154 K CB 1.605 34.089 32.500 -0.026 0.000 1.549 154 K HN -0.122 nan 8.250 nan 0.000 0.436 155 V N 1.761 121.506 119.914 -0.283 0.000 2.490 155 V HA -0.204 3.918 4.120 0.003 0.000 0.250 155 V C 0.937 176.483 176.094 -0.913 0.000 1.061 155 V CA 1.676 63.489 62.300 -0.811 0.000 1.064 155 V CB -0.400 30.766 31.823 -1.096 0.000 0.670 155 V HN 0.602 nan 8.190 nan 0.000 0.461 156 F N -0.118 119.734 119.950 -0.165 0.000 2.647 156 F HA 0.597 5.126 4.527 0.004 0.000 0.300 156 F C 1.307 177.077 175.800 -0.051 0.000 1.106 156 F CA 0.308 58.248 58.000 -0.100 0.000 1.313 156 F CB -0.056 38.892 39.000 -0.088 0.000 1.007 156 F HN 0.221 nan 8.300 nan 0.000 0.536 157 G N 0.000 108.822 108.800 0.037 0.000 5.446 157 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 157 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 157 G CA 0.000 45.119 45.100 0.031 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925