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 1lf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTGG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 T N 3.464 117.973 114.554 -0.075 0.000 2.814 2 T HA 0.320 4.673 4.350 0.006 0.000 0.297 2 T C -0.611 173.946 174.700 -0.238 0.000 0.956 2 T CA -0.215 61.773 62.100 -0.187 0.000 1.123 2 T CB 0.470 69.209 68.868 -0.215 0.000 0.902 2 T HN 0.513 nan 8.240 nan 0.000 0.528 3 E N 1.895 121.910 120.200 -0.309 0.000 2.191 3 E HA 0.365 4.719 4.350 0.006 0.000 0.274 3 E C -1.246 175.116 176.600 -0.396 0.000 0.948 3 E CA -0.703 55.565 56.400 -0.220 0.000 0.802 3 E CB 1.495 31.126 29.700 -0.115 0.000 1.137 3 E HN 0.565 nan 8.360 nan 0.000 0.397 4 Y N 1.130 121.436 120.300 0.009 0.000 2.331 4 Y HA 0.247 4.801 4.550 0.005 0.000 0.334 4 Y C 0.039 175.951 175.900 0.020 0.000 0.960 4 Y CA -0.787 57.321 58.100 0.013 0.000 1.130 4 Y CB 1.643 40.119 38.460 0.027 0.000 1.164 4 Y HN 0.257 nan 8.280 nan 0.000 0.458 5 K N 5.254 125.721 120.400 0.111 0.000 2.263 5 K HA 0.528 4.851 4.320 0.006 0.000 0.282 5 K C -1.368 175.258 176.600 0.043 0.000 1.089 5 K CA -0.150 56.179 56.287 0.070 0.000 0.907 5 K CB 0.219 32.698 32.500 -0.035 0.000 1.148 5 K HN 0.663 nan 8.250 nan 0.000 0.470 6 L N 3.783 125.061 121.223 0.092 0.000 2.334 6 L HA 0.599 4.942 4.340 0.006 0.000 0.273 6 L C -0.645 176.221 176.870 -0.008 0.000 1.013 6 L CA -1.404 53.441 54.840 0.009 0.000 0.816 6 L CB 1.883 44.023 42.059 0.135 0.000 1.278 6 L HN 0.213 nan 8.230 nan 0.000 0.431 7 V N 2.549 122.358 119.914 -0.175 0.000 2.531 7 V HA 0.383 4.507 4.120 0.006 0.000 0.301 7 V C -0.198 175.904 176.094 0.013 0.000 1.034 7 V CA -0.671 61.581 62.300 -0.080 0.000 0.865 7 V CB 2.336 34.080 31.823 -0.131 0.000 0.995 7 V HN 0.443 nan 8.190 nan 0.000 0.424 8 V N 5.824 125.769 119.914 0.052 0.000 2.350 8 V HA 0.610 4.733 4.120 0.006 0.000 0.276 8 V C 0.047 176.156 176.094 0.025 0.000 1.028 8 V CA -0.388 61.933 62.300 0.034 0.000 0.860 8 V CB 1.437 33.289 31.823 0.049 0.000 0.990 8 V HN 0.764 nan 8.190 nan 0.000 0.453 9 V N 2.123 122.030 119.914 -0.011 0.000 3.074 9 V HA 1.167 5.290 4.120 0.006 0.000 0.314 9 V C 0.082 175.948 176.094 -0.380 0.000 1.117 9 V CA -0.104 62.114 62.300 -0.138 0.000 1.014 9 V CB 1.656 33.449 31.823 -0.049 0.000 1.057 9 V HN 1.410 nan 8.190 nan 0.000 0.438 10 G N -0.024 108.306 108.800 -0.783 0.000 2.353 10 G HA2 0.612 4.575 3.960 0.006 0.000 0.308 10 G HA3 0.612 4.575 3.960 0.006 0.000 0.308 10 G C -0.403 174.252 174.900 -0.408 0.000 1.418 10 G CA -0.126 44.474 45.100 -0.834 0.000 0.966 10 G HN 1.996 nan 8.290 nan 0.000 0.638 11 A N -0.515 122.266 122.820 -0.066 0.000 2.492 11 A HA 0.642 4.965 4.320 0.006 0.000 0.236 11 A C 1.365 178.999 177.584 0.083 0.000 1.078 11 A CA 1.043 53.171 52.037 0.151 0.000 0.773 11 A CB 0.005 19.126 19.000 0.201 0.000 1.023 11 A HN 2.356 nan 8.150 nan 0.000 0.504 12 G N -0.925 107.933 108.800 0.097 0.000 2.441 12 G HA2 0.519 4.482 3.960 0.006 0.000 0.243 12 G HA3 0.519 4.482 3.960 0.006 0.000 0.243 12 G C 1.200 176.142 174.900 0.070 0.000 1.281 12 G CA 0.375 45.518 45.100 0.071 0.000 0.854 12 G HN 2.331 nan 8.290 nan 0.000 0.560 13 G N -0.378 108.459 108.800 0.061 0.000 2.179 13 G HA2 -0.234 3.729 3.960 0.006 0.000 0.260 13 G HA3 -0.234 3.729 3.960 0.006 0.000 0.260 13 G C 1.254 176.191 174.900 0.061 0.000 0.977 13 G CA 0.984 46.121 45.100 0.062 0.000 0.641 13 G HN 1.949 nan 8.290 nan 0.000 0.533 14 V N -2.395 117.551 119.914 0.054 0.000 3.129 14 V HA 0.547 4.670 4.120 0.006 0.000 0.259 14 V C 1.871 177.974 176.094 0.015 0.000 1.116 14 V CA 1.684 64.008 62.300 0.041 0.000 1.127 14 V CB -0.066 31.783 31.823 0.044 0.000 0.742 14 V HN 2.258 nan 8.190 nan 0.000 0.474 15 G N 0.180 108.994 108.800 0.024 0.000 2.145 15 G HA2 -0.184 3.779 3.960 0.006 0.000 0.145 15 G HA3 -0.184 3.779 3.960 0.006 0.000 0.145 15 G C 0.503 175.403 174.900 -0.000 0.000 1.017 15 G CA 0.238 45.352 45.100 0.023 0.000 0.682 15 G HN 0.461 nan 8.290 nan 0.000 0.504 16 K N 0.448 120.847 120.400 -0.002 0.000 2.026 16 K HA -0.037 4.287 4.320 0.006 0.000 0.208 16 K C 2.589 179.184 176.600 -0.008 0.000 1.048 16 K CA 1.737 58.023 56.287 -0.003 0.000 0.929 16 K CB -0.226 32.276 32.500 0.002 0.000 0.713 16 K HN 0.292 nan 8.250 nan 0.000 0.439 17 S N 0.868 116.551 115.700 -0.028 0.000 2.368 17 S HA -0.112 4.362 4.470 0.006 0.000 0.224 17 S C 2.165 176.599 174.600 -0.277 0.000 1.029 17 S CA 1.131 59.232 58.200 -0.166 0.000 0.988 17 S CB -0.229 62.891 63.200 -0.134 0.000 0.838 17 S HN 0.432 nan 8.310 nan 0.000 0.462 18 A N 1.484 124.208 122.820 -0.160 0.000 1.908 18 A HA -0.050 4.273 4.320 0.006 0.000 0.218 18 A C 2.117 179.657 177.584 -0.073 0.000 1.181 18 A CA 1.222 53.188 52.037 -0.118 0.000 0.627 18 A CB -0.763 18.284 19.000 0.077 0.000 0.818 18 A HN 0.450 nan 8.150 nan 0.000 0.445 19 L N -0.865 120.348 121.223 -0.017 0.000 2.046 19 L HA -0.163 4.181 4.340 0.006 0.000 0.208 19 L C 2.828 179.734 176.870 0.059 0.000 1.077 19 L CA 1.811 56.684 54.840 0.055 0.000 0.747 19 L CB -0.813 41.303 42.059 0.094 0.000 0.896 19 L HN 0.369 nan 8.230 nan 0.000 0.432 20 T N 0.059 114.614 114.554 0.001 0.000 2.737 20 T HA -0.121 4.233 4.350 0.006 0.000 0.265 20 T C 1.907 176.405 174.700 -0.337 0.000 1.038 20 T CA 1.267 63.287 62.100 -0.134 0.000 1.144 20 T CB -0.195 68.609 68.868 -0.107 0.000 0.866 20 T HN 0.187 nan 8.240 nan 0.000 0.434 21 I N 1.097 121.417 120.570 -0.416 0.000 2.286 21 I HA -0.204 3.969 4.170 0.006 0.000 0.248 21 I C 2.813 178.698 176.117 -0.387 0.000 1.115 21 I CA 1.163 62.163 61.300 -0.499 0.000 1.392 21 I CB -0.383 37.233 38.000 -0.640 0.000 1.065 21 I HN 0.197 nan 8.210 nan 0.000 0.418 22 Q N 1.312 120.944 119.800 -0.279 0.000 2.050 22 Q HA -0.221 4.123 4.340 0.006 0.000 0.202 22 Q C 2.086 177.979 176.000 -0.177 0.000 0.980 22 Q CA 1.808 57.501 55.803 -0.183 0.000 0.840 22 Q CB -0.465 28.221 28.738 -0.087 0.000 0.898 22 Q HN 0.453 nan 8.270 nan 0.000 0.424 23 L N -0.457 120.625 121.223 -0.236 0.000 2.046 23 L HA -0.115 4.228 4.340 0.006 0.000 0.208 23 L C 1.905 178.632 176.870 -0.239 0.000 1.077 23 L CA 1.447 56.104 54.840 -0.305 0.000 0.747 23 L CB -0.384 41.282 42.059 -0.654 0.000 0.896 23 L HN 0.291 nan 8.230 nan 0.000 0.432 24 I N -0.811 119.609 120.570 -0.250 0.000 2.277 24 I HA -0.153 4.020 4.170 0.006 0.000 0.243 24 I C 1.906 177.967 176.117 -0.092 0.000 1.094 24 I CA 1.306 62.504 61.300 -0.170 0.000 1.393 24 I CB -1.041 36.831 38.000 -0.213 0.000 1.078 24 I HN 0.466 nan 8.210 nan 0.000 0.417 25 Q N -0.096 119.655 119.800 -0.082 0.000 2.189 25 Q HA 0.171 4.515 4.340 0.006 0.000 0.223 25 Q C -0.281 175.781 176.000 0.104 0.000 0.828 25 Q CA -0.149 55.687 55.803 0.056 0.000 0.967 25 Q CB 0.748 29.614 28.738 0.214 0.000 1.139 25 Q HN 0.425 nan 8.270 nan 0.000 0.497 26 N N 1.751 120.454 118.700 0.005 0.000 2.754 26 N HA -0.175 4.568 4.740 0.006 0.000 0.248 26 N C -0.725 174.847 175.510 0.103 0.000 1.093 26 N CA 1.449 54.512 53.050 0.021 0.000 0.699 26 N CB -1.559 36.943 38.487 0.024 0.000 1.016 26 N HN 0.643 nan 8.380 nan 0.000 0.552 27 H N -2.917 116.140 119.070 -0.021 0.000 2.961 27 H HA 0.627 5.186 4.556 0.005 0.000 0.371 27 H C -1.385 173.979 175.328 0.061 0.000 1.190 27 H CA -1.029 55.029 56.048 0.016 0.000 1.138 27 H CB 0.769 30.523 29.762 -0.012 0.000 1.816 27 H HN -0.023 nan 8.280 nan 0.000 0.551 28 F N 3.202 123.119 119.950 -0.055 0.000 2.415 28 F HA 0.575 5.105 4.527 0.006 0.000 0.348 28 F C -1.332 174.454 175.800 -0.024 0.000 1.119 28 F CA -0.871 57.064 58.000 -0.108 0.000 1.069 28 F CB 1.191 40.157 39.000 -0.056 0.000 1.124 28 F HN 0.505 nan 8.300 nan 0.000 0.472 29 V N 6.597 126.013 119.914 -0.829 0.000 2.435 29 V HA 0.210 4.334 4.120 0.006 0.000 0.290 29 V C 0.339 175.873 176.094 -0.935 0.000 1.030 29 V CA -0.574 61.358 62.300 -0.614 0.000 0.881 29 V CB 1.554 33.208 31.823 -0.281 0.000 0.983 29 V HN 0.722 nan 8.190 nan 0.000 0.445 30 D N 2.321 122.395 120.400 -0.544 0.000 2.323 30 D HA 0.062 4.705 4.640 0.006 0.000 0.209 30 D C 0.385 176.589 176.300 -0.161 0.000 0.973 30 D CA 0.910 54.704 54.000 -0.342 0.000 0.874 30 D CB 0.696 41.419 40.800 -0.127 0.000 0.930 30 D HN 0.698 nan 8.370 nan 0.000 0.521 31 E N -0.299 119.832 120.200 -0.114 0.000 2.287 31 E HA 0.211 4.564 4.350 0.006 0.000 0.274 31 E C -1.535 175.095 176.600 0.049 0.000 0.896 31 E CA -0.576 55.808 56.400 -0.026 0.000 0.788 31 E CB 2.248 31.935 29.700 -0.022 0.000 1.244 31 E HN -0.074 nan 8.360 nan 0.000 0.408 32 Y N 2.811 123.062 120.300 -0.082 0.000 2.329 32 Y HA 0.112 4.667 4.550 0.007 0.000 0.328 32 Y C -0.482 175.399 175.900 -0.032 0.000 0.992 32 Y CA -1.152 56.910 58.100 -0.062 0.000 1.151 32 Y CB 1.037 39.448 38.460 -0.082 0.000 1.150 32 Y HN 0.471 nan 8.280 nan 0.000 0.450 33 D N 8.328 128.458 120.400 -0.450 0.000 3.304 33 D HA -0.089 4.555 4.640 0.006 0.000 0.241 33 D C -1.735 174.427 176.300 -0.229 0.000 1.310 33 D CA -0.076 53.730 54.000 -0.324 0.000 0.884 33 D CB 1.190 41.770 40.800 -0.368 0.000 1.167 33 D HN 0.441 nan 8.370 nan 0.000 0.598 34 P HA -0.139 nan 4.420 nan 0.000 0.221 34 P C 1.312 178.612 177.300 -0.000 0.000 1.145 34 P CA 1.377 64.480 63.100 0.005 0.000 0.795 34 P CB 0.110 31.818 31.700 0.014 0.000 0.775 35 T N -3.882 110.648 114.554 -0.039 0.000 3.014 35 T HA 0.049 4.402 4.350 0.006 0.000 0.263 35 T C 0.889 175.577 174.700 -0.020 0.000 1.078 35 T CA 0.059 62.145 62.100 -0.024 0.000 1.135 35 T CB -0.892 67.957 68.868 -0.032 0.000 0.895 35 T HN -0.040 nan 8.240 nan 0.000 0.480 36 I N 2.826 123.360 120.570 -0.061 0.000 2.671 36 I HA 0.092 4.265 4.170 0.006 0.000 0.285 36 I C -0.123 176.049 176.117 0.091 0.000 1.148 36 I CA 0.528 61.816 61.300 -0.020 0.000 1.386 36 I CB 0.051 37.973 38.000 -0.130 0.000 1.406 36 I HN 0.370 nan 8.210 nan 0.000 0.540 37 E N 5.866 126.103 120.200 0.061 0.000 2.191 37 E HA 0.504 4.857 4.350 0.006 0.000 0.263 37 E C -1.092 175.505 176.600 -0.005 0.000 0.881 37 E CA -0.684 55.746 56.400 0.051 0.000 0.757 37 E CB 2.351 32.060 29.700 0.015 0.000 1.147 37 E HN 0.443 nan 8.360 nan 0.000 0.414 38 D N 0.848 121.217 120.400 -0.051 0.000 2.665 38 D HA 0.243 4.887 4.640 0.006 0.000 0.287 38 D C -1.365 174.590 176.300 -0.574 0.000 1.266 38 D CA -0.437 53.397 54.000 -0.276 0.000 0.830 38 D CB 1.805 42.445 40.800 -0.266 0.000 1.356 38 D HN 0.318 nan 8.370 nan 0.000 0.437 39 S N -0.000 115.279 115.700 -0.701 0.000 2.549 39 S HA 0.806 5.280 4.470 0.006 0.000 0.297 39 S C -1.118 172.944 174.600 -0.898 0.000 1.115 39 S CA -0.528 57.281 58.200 -0.651 0.000 1.059 39 S CB 1.028 64.027 63.200 -0.335 0.000 1.046 39 S HN 0.389 nan 8.310 nan 0.000 0.506 40 Y N -0.003 120.283 120.300 -0.023 0.000 2.512 40 Y HA 0.644 5.197 4.550 0.005 0.000 0.348 40 Y C 0.385 176.286 175.900 0.003 0.000 0.990 40 Y CA -1.129 56.963 58.100 -0.014 0.000 1.033 40 Y CB 2.039 40.472 38.460 -0.044 0.000 1.259 40 Y HN 0.599 nan 8.280 nan 0.000 0.461 41 R N 1.584 122.167 120.500 0.139 0.000 2.711 41 R HA 0.668 5.011 4.340 0.006 0.000 0.284 41 R C -1.320 175.021 176.300 0.067 0.000 0.968 41 R CA -1.228 54.925 56.100 0.088 0.000 0.924 41 R CB 2.379 32.717 30.300 0.064 0.000 1.162 41 R HN 0.559 nan 8.270 nan 0.000 0.465 42 K N 1.723 122.152 120.400 0.049 0.000 2.565 42 K HA 0.116 4.439 4.320 0.006 0.000 0.251 42 K C -1.664 174.956 176.600 0.033 0.000 0.956 42 K CA -0.543 55.761 56.287 0.028 0.000 0.809 42 K CB 2.282 34.781 32.500 -0.003 0.000 1.267 42 K HN 0.578 nan 8.250 nan 0.000 0.438 43 Q N 3.532 123.347 119.800 0.025 0.000 2.274 43 Q HA 0.503 4.847 4.340 0.006 0.000 0.256 43 Q C -0.957 175.050 176.000 0.012 0.000 0.927 43 Q CA -0.665 55.150 55.803 0.021 0.000 0.939 43 Q CB 1.299 30.047 28.738 0.016 0.000 1.201 43 Q HN 0.475 nan 8.270 nan 0.000 0.426 44 V N 0.491 120.403 119.914 -0.004 0.000 3.188 44 V HA 0.682 4.805 4.120 0.006 0.000 0.305 44 V C -1.116 174.930 176.094 -0.080 0.000 1.232 44 V CA -0.997 61.278 62.300 -0.041 0.000 1.043 44 V CB 1.998 33.778 31.823 -0.072 0.000 1.068 44 V HN 0.468 nan 8.190 nan 0.000 0.439 45 V N 3.055 122.906 119.914 -0.106 0.000 2.347 45 V HA 0.572 4.696 4.120 0.006 0.000 0.280 45 V C -0.270 175.703 176.094 -0.201 0.000 1.021 45 V CA -0.193 62.044 62.300 -0.105 0.000 0.847 45 V CB 1.089 32.878 31.823 -0.058 0.000 0.990 45 V HN 0.734 nan 8.190 nan 0.000 0.444 46 I N 4.014 124.458 120.570 -0.211 0.000 2.410 46 I HA 0.429 4.602 4.170 0.006 0.000 0.286 46 I C -0.296 175.742 176.117 -0.132 0.000 1.009 46 I CA -0.561 60.574 61.300 -0.276 0.000 1.111 46 I CB 1.675 39.434 38.000 -0.401 0.000 1.262 46 I HN 0.600 nan 8.210 nan 0.000 0.443 47 D N 5.509 125.854 120.400 -0.093 0.000 2.697 47 D HA -0.193 4.450 4.640 0.006 0.000 0.238 47 D C 1.156 177.439 176.300 -0.029 0.000 1.152 47 D CA 1.449 55.423 54.000 -0.044 0.000 0.666 47 D CB -0.892 39.888 40.800 -0.033 0.000 1.037 47 D HN 1.168 nan 8.370 nan 0.000 0.423 48 G N 0.273 109.054 108.800 -0.031 0.000 2.189 48 G HA2 -0.371 3.592 3.960 0.006 0.000 0.267 48 G HA3 -0.371 3.592 3.960 0.006 0.000 0.267 48 G C 0.124 175.016 174.900 -0.012 0.000 0.975 48 G CA 0.805 45.894 45.100 -0.018 0.000 0.644 48 G HN 0.654 nan 8.290 nan 0.000 0.537 49 E N 0.828 121.018 120.200 -0.016 0.000 2.151 49 E HA 0.525 4.879 4.350 0.006 0.000 0.275 49 E C -0.304 176.297 176.600 0.001 0.000 0.936 49 E CA -0.453 55.950 56.400 0.006 0.000 0.777 49 E CB 0.725 30.447 29.700 0.036 0.000 1.108 49 E HN 0.069 nan 8.360 nan 0.000 0.401 50 T N 4.397 118.955 114.554 0.006 0.000 2.761 50 T HA 0.287 4.640 4.350 0.006 0.000 0.296 50 T C -0.219 174.499 174.700 0.029 0.000 0.934 50 T CA -0.409 61.693 62.100 0.004 0.000 1.091 50 T CB -0.413 68.456 68.868 0.001 0.000 0.896 50 T HN 0.558 nan 8.240 nan 0.000 0.515 51 C N 3.052 122.377 119.300 0.043 0.000 3.154 51 C HA 0.873 5.337 4.460 0.006 0.000 0.312 51 C C -0.855 174.182 174.990 0.080 0.000 1.349 51 C CA -1.369 57.704 59.018 0.093 0.000 1.518 51 C CB 0.462 28.363 27.740 0.269 0.000 1.934 51 C HN 0.712 nan 8.230 nan 0.000 0.462 52 L N 1.499 122.773 121.223 0.085 0.000 2.325 52 L HA 0.688 5.031 4.340 0.006 0.000 0.281 52 L C -0.645 176.295 176.870 0.117 0.000 1.004 52 L CA -0.588 54.295 54.840 0.071 0.000 0.823 52 L CB 0.953 43.032 42.059 0.033 0.000 1.236 52 L HN 0.738 nan 8.230 nan 0.000 0.415 53 L N 4.085 125.378 121.223 0.117 0.000 2.292 53 L HA 0.426 4.769 4.340 0.006 0.000 0.284 53 L C -0.545 176.397 176.870 0.121 0.000 1.065 53 L CA -0.484 54.443 54.840 0.145 0.000 0.806 53 L CB 1.252 43.383 42.059 0.120 0.000 1.175 53 L HN 0.551 nan 8.230 nan 0.000 0.431 54 D N 4.630 125.117 120.400 0.145 0.000 2.461 54 D HA 0.419 5.062 4.640 0.006 0.000 0.240 54 D C -0.721 175.709 176.300 0.216 0.000 1.094 54 D CA -0.248 53.853 54.000 0.167 0.000 0.868 54 D CB 0.764 41.656 40.800 0.154 0.000 1.062 54 D HN 0.268 nan 8.370 nan 0.000 0.530 55 I N 3.523 124.190 120.570 0.162 0.000 2.339 55 I HA 0.266 4.439 4.170 0.006 0.000 0.290 55 I C -0.405 175.712 176.117 0.000 0.000 0.994 55 I CA -1.171 60.212 61.300 0.139 0.000 1.191 55 I CB 1.823 39.923 38.000 0.166 0.000 1.343 55 I HN 0.228 nan 8.210 nan 0.000 0.458 56 L N 6.518 127.671 121.223 -0.118 0.000 2.265 56 L HA 0.404 4.747 4.340 0.006 0.000 0.289 56 L C -0.477 176.344 176.870 -0.080 0.000 1.033 56 L CA -0.029 54.603 54.840 -0.348 0.000 0.814 56 L CB 1.042 42.650 42.059 -0.752 0.000 1.203 56 L HN 0.456 nan 8.230 nan 0.000 0.423 57 D N 3.325 123.729 120.400 0.008 0.000 2.441 57 D HA 0.182 4.825 4.640 0.006 0.000 0.221 57 D C -0.143 176.188 176.300 0.053 0.000 1.156 57 D CA -0.153 53.907 54.000 0.100 0.000 0.896 57 D CB 0.583 41.530 40.800 0.244 0.000 1.028 57 D HN 0.653 nan 8.370 nan 0.000 0.509 58 T N 0.655 115.227 114.554 0.030 0.000 2.930 58 T HA 0.535 4.889 4.350 0.006 0.000 0.306 58 T C 0.978 175.704 174.700 0.044 0.000 1.045 58 T CA -0.417 61.699 62.100 0.027 0.000 1.134 58 T CB 1.588 70.480 68.868 0.039 0.000 0.961 58 T HN 0.263 nan 8.240 nan 0.000 0.545 59 G N 1.912 110.736 108.800 0.040 0.000 3.227 59 G HA2 0.629 4.593 3.960 0.006 0.000 0.171 59 G HA3 0.629 4.593 3.960 0.006 0.000 0.171 59 G C 0.696 175.617 174.900 0.035 0.000 1.463 59 G CA -0.523 44.604 45.100 0.046 0.000 1.016 59 G HN 1.120 nan 8.290 nan 0.000 0.594 60 G N -0.506 108.309 108.800 0.024 0.000 2.852 60 G HA2 0.351 4.315 3.960 0.006 0.000 0.228 60 G HA3 0.351 4.315 3.960 0.006 0.000 0.228 60 G C 0.239 175.142 174.900 0.004 0.000 1.227 60 G CA 0.597 45.707 45.100 0.016 0.000 0.854 60 G HN 0.819 nan 8.290 nan 0.000 0.573 61 Q N -0.943 118.859 119.800 0.004 0.000 2.306 61 Q HA 0.559 4.902 4.340 0.006 0.000 0.269 61 Q C 0.350 176.303 176.000 -0.078 0.000 1.053 61 Q CA -0.456 55.335 55.803 -0.019 0.000 0.879 61 Q CB 1.417 30.180 28.738 0.041 0.000 1.344 61 Q HN 0.724 nan 8.270 nan 0.000 0.464 62 E N -0.665 119.447 120.200 -0.146 0.000 2.722 62 E HA -0.274 4.080 4.350 0.006 0.000 0.265 62 E C -1.166 175.341 176.600 -0.156 0.000 1.081 62 E CA 1.114 57.432 56.400 -0.137 0.000 0.781 62 E CB -0.378 29.299 29.700 -0.038 0.000 1.372 62 E HN 0.600 nan 8.360 nan 0.000 0.423 63 E N -0.608 119.397 120.200 -0.326 0.000 2.383 63 E HA 0.469 4.822 4.350 0.006 0.000 0.275 63 E C -1.906 174.454 176.600 -0.401 0.000 0.918 63 E CA -0.691 55.594 56.400 -0.191 0.000 0.764 63 E CB 1.014 30.683 29.700 -0.051 0.000 1.252 63 E HN 0.216 nan 8.360 nan 0.000 0.449 64 Y N 1.548 121.869 120.300 0.035 0.000 2.749 64 Y HA 0.325 4.877 4.550 0.003 0.000 0.343 64 Y C -0.040 175.884 175.900 0.041 0.000 1.015 64 Y CA -0.993 57.132 58.100 0.042 0.000 1.270 64 Y CB 1.108 39.590 38.460 0.036 0.000 1.097 64 Y HN 0.426 nan 8.280 nan 0.000 0.571 65 S N 0.145 115.927 115.700 0.135 0.000 2.572 65 S HA 0.374 4.848 4.470 0.006 0.000 0.279 65 S C 1.460 176.132 174.600 0.119 0.000 1.341 65 S CA -0.181 58.080 58.200 0.102 0.000 1.043 65 S CB 1.626 64.863 63.200 0.062 0.000 0.887 65 S HN 0.766 nan 8.310 nan 0.000 0.516 66 A N 2.954 125.830 122.820 0.095 0.000 1.986 66 A HA -0.155 4.168 4.320 0.006 0.000 0.220 66 A C 2.069 179.719 177.584 0.110 0.000 1.171 66 A CA 1.852 53.944 52.037 0.091 0.000 0.640 66 A CB -0.803 18.236 19.000 0.065 0.000 0.811 66 A HN 0.984 nan 8.150 nan 0.000 0.451 67 M N -1.211 118.456 119.600 0.112 0.000 2.193 67 M HA -0.073 4.410 4.480 0.006 0.000 0.265 67 M C 2.319 178.750 176.300 0.218 0.000 1.071 67 M CA 1.822 57.218 55.300 0.160 0.000 1.140 67 M CB -0.152 32.507 32.600 0.099 0.000 1.369 67 M HN 0.454 nan 8.290 nan 0.000 0.423 68 R N 0.423 121.009 120.500 0.144 0.000 2.073 68 R HA -0.184 4.159 4.340 0.006 0.000 0.234 68 R C 1.620 178.050 176.300 0.218 0.000 1.134 68 R CA 2.320 58.513 56.100 0.155 0.000 0.952 68 R CB -0.459 29.902 30.300 0.102 0.000 0.850 68 R HN 0.459 nan 8.270 nan 0.000 0.433 69 D N 0.114 120.635 120.400 0.202 0.000 2.133 69 D HA -0.221 4.422 4.640 0.006 0.000 0.195 69 D C 1.889 178.292 176.300 0.172 0.000 0.997 69 D CA 1.349 55.466 54.000 0.195 0.000 0.840 69 D CB -0.129 40.769 40.800 0.163 0.000 0.947 69 D HN 0.270 nan 8.370 nan 0.000 0.452 70 Q N -0.044 119.855 119.800 0.166 0.000 2.020 70 Q HA -0.182 4.161 4.340 0.006 0.000 0.202 70 Q C 2.011 178.071 176.000 0.100 0.000 0.982 70 Q CA 1.460 57.329 55.803 0.110 0.000 0.838 70 Q CB -0.555 28.238 28.738 0.093 0.000 0.899 70 Q HN 0.368 nan 8.270 nan 0.000 0.423 71 Y N -0.969 119.369 120.300 0.064 0.000 2.224 71 Y HA -0.179 4.375 4.550 0.006 0.000 0.289 71 Y C 2.166 178.135 175.900 0.115 0.000 1.146 71 Y CA 1.447 59.580 58.100 0.055 0.000 1.182 71 Y CB -0.263 38.218 38.460 0.036 0.000 0.983 71 Y HN 0.211 nan 8.280 nan 0.000 0.524 72 M N 0.456 120.257 119.600 0.335 0.000 2.117 72 M HA -0.208 4.275 4.480 0.006 0.000 0.262 72 M C 2.220 178.707 176.300 0.312 0.000 1.065 72 M CA 1.806 57.335 55.300 0.381 0.000 1.114 72 M CB -0.252 32.519 32.600 0.284 0.000 1.361 72 M HN 0.289 nan 8.290 nan 0.000 0.408 73 R N -1.881 118.733 120.500 0.189 0.000 2.127 73 R HA 0.030 4.373 4.340 0.006 0.000 0.217 73 R C 1.604 177.963 176.300 0.098 0.000 1.074 73 R CA 1.705 57.882 56.100 0.129 0.000 0.991 73 R CB -1.194 29.154 30.300 0.081 0.000 0.895 73 R HN 0.455 nan 8.270 nan 0.000 0.450 74 T N -2.448 112.136 114.554 0.051 0.000 3.060 74 T HA 0.241 4.594 4.350 0.006 0.000 0.249 74 T C 1.043 175.723 174.700 -0.033 0.000 1.079 74 T CA -0.038 62.050 62.100 -0.020 0.000 1.013 74 T CB 0.267 69.067 68.868 -0.114 0.000 0.975 74 T HN 0.316 nan 8.240 nan 0.000 0.518 75 G N 0.931 109.740 108.800 0.015 0.000 2.432 75 G HA2 0.255 4.219 3.960 0.006 0.000 0.239 75 G HA3 0.255 4.219 3.960 0.006 0.000 0.239 75 G C 0.309 175.146 174.900 -0.105 0.000 1.291 75 G CA -0.420 44.614 45.100 -0.109 0.000 0.863 75 G HN 0.476 nan 8.290 nan 0.000 0.560 76 E N 0.815 120.931 120.200 -0.141 0.000 2.364 76 E HA 0.200 4.553 4.350 0.006 0.000 0.196 76 E C 1.203 177.750 176.600 -0.089 0.000 0.990 76 E CA 0.458 56.826 56.400 -0.053 0.000 0.886 76 E CB 0.654 30.365 29.700 0.017 0.000 0.866 76 E HN 0.570 nan 8.360 nan 0.000 0.493 77 G N 0.317 108.951 108.800 -0.276 0.000 2.733 77 G HA2 0.515 4.478 3.960 0.006 0.000 0.297 77 G HA3 0.515 4.478 3.960 0.006 0.000 0.297 77 G C -1.589 173.005 174.900 -0.511 0.000 1.422 77 G CA -0.717 44.266 45.100 -0.194 0.000 0.942 77 G HN -0.061 nan 8.290 nan 0.000 0.510 78 F N 0.289 120.249 119.950 0.016 0.000 2.507 78 F HA 0.569 5.099 4.527 0.005 0.000 0.325 78 F C -0.262 175.525 175.800 -0.022 0.000 1.116 78 F CA -1.009 56.997 58.000 0.011 0.000 0.930 78 F CB 2.440 41.448 39.000 0.013 0.000 1.146 78 F HN 0.266 nan 8.300 nan 0.000 0.447 79 L N 3.644 124.905 121.223 0.064 0.000 2.257 79 L HA 0.459 4.803 4.340 0.006 0.000 0.290 79 L C -0.916 175.965 176.870 0.019 0.000 1.044 79 L CA -0.280 54.535 54.840 -0.041 0.000 0.810 79 L CB 0.541 42.458 42.059 -0.237 0.000 1.193 79 L HN 0.705 nan 8.230 nan 0.000 0.425 80 C N 4.958 124.294 119.300 0.061 0.000 2.223 80 C HA 0.577 5.041 4.460 0.006 0.000 0.324 80 C C 0.200 175.240 174.990 0.083 0.000 1.196 80 C CA -1.012 58.044 59.018 0.064 0.000 1.628 80 C CB 0.156 27.980 27.740 0.138 0.000 2.229 80 C HN 0.503 nan 8.230 nan 0.000 0.486 81 V N 5.132 125.046 119.914 -0.000 0.000 2.472 81 V HA 0.695 4.818 4.120 0.006 0.000 0.290 81 V C -0.152 176.009 176.094 0.112 0.000 1.037 81 V CA -0.359 61.943 62.300 0.003 0.000 0.908 81 V CB 1.101 32.874 31.823 -0.083 0.000 0.985 81 V HN 0.769 nan 8.190 nan 0.000 0.454 82 F N 1.843 121.842 119.950 0.082 0.000 2.650 82 F HA 0.988 5.518 4.527 0.005 0.000 0.320 82 F C -0.193 175.670 175.800 0.106 0.000 1.091 82 F CA -1.451 56.622 58.000 0.122 0.000 0.962 82 F CB 1.525 40.670 39.000 0.242 0.000 1.363 82 F HN 0.587 nan 8.300 nan 0.000 0.482 83 A N 1.657 124.565 122.820 0.147 0.000 2.317 83 A HA 0.590 4.914 4.320 0.006 0.000 0.327 83 A C 0.746 178.427 177.584 0.162 0.000 1.178 83 A CA -0.603 51.437 52.037 0.004 0.000 0.817 83 A CB 0.446 19.479 19.000 0.055 0.000 1.189 83 A HN 1.162 nan 8.150 nan 0.000 0.489 84 I N 0.175 120.762 120.570 0.028 0.000 2.916 84 I HA -0.070 4.103 4.170 0.006 0.000 0.267 84 I C 0.860 177.041 176.117 0.106 0.000 1.263 84 I CA 1.379 62.766 61.300 0.144 0.000 1.471 84 I CB -0.260 37.776 38.000 0.061 0.000 1.089 84 I HN 0.577 nan 8.210 nan 0.000 0.468 85 N N 1.170 119.921 118.700 0.084 0.000 2.328 85 N HA 0.058 4.801 4.740 0.006 0.000 0.247 85 N C -0.482 175.081 175.510 0.087 0.000 1.165 85 N CA -0.176 52.913 53.050 0.065 0.000 0.873 85 N CB -0.205 38.306 38.487 0.039 0.000 1.125 85 N HN 0.327 nan 8.380 nan 0.000 0.513 86 N N 0.256 119.039 118.700 0.138 0.000 2.675 86 N HA 0.165 4.908 4.740 0.006 0.000 0.254 86 N C -0.004 175.619 175.510 0.188 0.000 1.224 86 N CA -0.127 53.012 53.050 0.149 0.000 0.777 86 N CB 1.000 39.583 38.487 0.160 0.000 1.256 86 N HN -0.086 nan 8.380 nan 0.000 0.531 87 T N 1.236 115.870 114.554 0.134 0.000 2.720 87 T HA -0.173 4.181 4.350 0.006 0.000 0.268 87 T C 1.648 176.449 174.700 0.169 0.000 1.037 87 T CA 1.306 63.490 62.100 0.140 0.000 1.144 87 T CB 0.163 69.082 68.868 0.085 0.000 0.864 87 T HN 0.495 nan 8.240 nan 0.000 0.444 88 K N 1.149 121.627 120.400 0.130 0.000 2.063 88 K HA -0.157 4.166 4.320 0.006 0.000 0.208 88 K C 2.582 179.270 176.600 0.148 0.000 1.048 88 K CA 1.746 58.102 56.287 0.115 0.000 0.928 88 K CB -0.243 32.312 32.500 0.092 0.000 0.713 88 K HN 0.459 nan 8.250 nan 0.000 0.442 89 S N 0.079 115.898 115.700 0.198 0.000 2.399 89 S HA -0.185 4.288 4.470 0.006 0.000 0.231 89 S C 1.884 176.653 174.600 0.282 0.000 1.022 89 S CA 0.967 59.318 58.200 0.252 0.000 0.983 89 S CB -0.644 62.724 63.200 0.281 0.000 0.803 89 S HN 0.443 nan 8.310 nan 0.000 0.480 90 F N 2.754 122.735 119.950 0.052 0.000 2.146 90 F HA 0.101 4.631 4.527 0.005 0.000 0.298 90 F C 2.213 177.926 175.800 -0.145 0.000 1.096 90 F CA 1.529 59.362 58.000 -0.278 0.000 1.275 90 F CB -0.507 38.178 39.000 -0.524 0.000 1.008 90 F HN 0.217 nan 8.300 nan 0.000 0.480 91 E N -0.246 119.891 120.200 -0.105 0.000 2.153 91 E HA -0.205 4.149 4.350 0.006 0.000 0.194 91 E C 1.608 178.152 176.600 -0.092 0.000 0.988 91 E CA 1.182 57.479 56.400 -0.171 0.000 0.811 91 E CB -0.241 29.442 29.700 -0.028 0.000 0.746 91 E HN 0.404 nan 8.360 nan 0.000 0.466 92 D N 0.625 121.037 120.400 0.019 0.000 2.264 92 D HA -0.109 4.534 4.640 0.006 0.000 0.208 92 D C 1.775 178.178 176.300 0.172 0.000 0.966 92 D CA 0.462 54.523 54.000 0.101 0.000 0.864 92 D CB -0.000 40.943 40.800 0.239 0.000 0.933 92 D HN 0.131 nan 8.370 nan 0.000 0.499 93 I N 0.730 121.383 120.570 0.137 0.000 2.194 93 I HA -0.299 3.875 4.170 0.006 0.000 0.246 93 I C 2.278 178.501 176.117 0.178 0.000 1.093 93 I CA 1.270 62.698 61.300 0.214 0.000 1.355 93 I CB -1.122 36.911 38.000 0.055 0.000 1.046 93 I HN 0.163 nan 8.210 nan 0.000 0.413 94 H N 1.442 120.516 119.070 0.007 0.000 2.357 94 H HA -0.247 4.312 4.556 0.005 0.000 0.296 94 H C 2.206 177.492 175.328 -0.070 0.000 1.108 94 H CA 2.312 58.363 56.048 0.006 0.000 1.273 94 H CB -0.041 29.702 29.762 -0.031 0.000 1.367 94 H HN 0.312 nan 8.280 nan 0.000 0.498 95 Q N -0.821 118.880 119.800 -0.164 0.000 2.084 95 Q HA -0.130 4.214 4.340 0.006 0.000 0.202 95 Q C 2.074 177.846 176.000 -0.379 0.000 0.978 95 Q CA 1.824 57.431 55.803 -0.328 0.000 0.844 95 Q CB -0.391 28.132 28.738 -0.359 0.000 0.898 95 Q HN 0.605 nan 8.270 nan 0.000 0.426 96 Y N -0.011 120.221 120.300 -0.113 0.000 2.242 96 Y HA -0.133 4.420 4.550 0.005 0.000 0.291 96 Y C 2.387 178.168 175.900 -0.198 0.000 1.137 96 Y CA 1.268 59.299 58.100 -0.115 0.000 1.181 96 Y CB -0.138 38.294 38.460 -0.047 0.000 0.989 96 Y HN 0.028 nan 8.280 nan 0.000 0.527 97 R N 0.355 120.785 120.500 -0.117 0.000 2.090 97 R HA -0.123 4.220 4.340 0.006 0.000 0.228 97 R C 1.914 178.017 176.300 -0.329 0.000 1.110 97 R CA 1.168 57.095 56.100 -0.289 0.000 0.973 97 R CB 0.037 30.019 30.300 -0.529 0.000 0.869 97 R HN 0.194 nan 8.270 nan 0.000 0.440 98 E N 0.625 120.607 120.200 -0.364 0.000 2.110 98 E HA -0.252 4.101 4.350 0.006 0.000 0.193 98 E C 1.772 178.237 176.600 -0.225 0.000 0.988 98 E CA 1.091 57.298 56.400 -0.321 0.000 0.804 98 E CB -0.097 29.370 29.700 -0.388 0.000 0.745 98 E HN 0.509 nan 8.360 nan 0.000 0.458 99 Q N 0.368 120.043 119.800 -0.209 0.000 2.079 99 Q HA -0.116 4.228 4.340 0.006 0.000 0.200 99 Q C 2.300 178.202 176.000 -0.164 0.000 0.974 99 Q CA 1.014 56.729 55.803 -0.147 0.000 0.840 99 Q CB -0.034 28.633 28.738 -0.119 0.000 0.898 99 Q HN 0.252 nan 8.270 nan 0.000 0.430 100 I N 0.587 121.009 120.570 -0.247 0.000 2.252 100 I HA -0.272 3.901 4.170 0.006 0.000 0.245 100 I C 2.278 178.234 176.117 -0.268 0.000 1.102 100 I CA 1.139 62.211 61.300 -0.380 0.000 1.385 100 I CB -0.196 37.419 38.000 -0.642 0.000 1.064 100 I HN 0.139 nan 8.210 nan 0.000 0.414 101 K N 0.388 120.655 120.400 -0.221 0.000 2.097 101 K HA -0.210 4.114 4.320 0.006 0.000 0.206 101 K C 2.268 178.805 176.600 -0.104 0.000 1.049 101 K CA 1.167 57.363 56.287 -0.152 0.000 0.933 101 K CB -0.211 32.198 32.500 -0.151 0.000 0.717 101 K HN 0.266 nan 8.250 nan 0.000 0.442 102 R N 1.001 121.438 120.500 -0.105 0.000 2.066 102 R HA -0.099 4.245 4.340 0.006 0.000 0.232 102 R C 2.118 178.391 176.300 -0.046 0.000 1.131 102 R CA 1.104 57.164 56.100 -0.067 0.000 0.955 102 R CB -0.142 30.120 30.300 -0.063 0.000 0.851 102 R HN -0.043 nan 8.270 nan 0.000 0.432 103 V N 1.666 121.550 119.914 -0.050 0.000 2.407 103 V HA -0.208 3.915 4.120 0.006 0.000 0.248 103 V C 1.960 178.052 176.094 -0.003 0.000 1.055 103 V CA 1.703 63.994 62.300 -0.015 0.000 1.049 103 V CB -0.294 31.528 31.823 -0.002 0.000 0.662 103 V HN 0.281 nan 8.190 nan 0.000 0.455 104 K N -0.557 119.829 120.400 -0.022 0.000 2.393 104 K HA 0.058 4.381 4.320 0.006 0.000 0.193 104 K C 0.676 177.281 176.600 0.007 0.000 1.026 104 K CA 0.429 56.721 56.287 0.008 0.000 1.064 104 K CB -0.378 32.127 32.500 0.008 0.000 0.833 104 K HN 0.526 nan 8.250 nan 0.000 0.521 105 D N 1.224 121.617 120.400 -0.011 0.000 2.697 105 D HA -0.170 4.474 4.640 0.006 0.000 0.235 105 D C -1.087 175.214 176.300 0.001 0.000 1.167 105 D CA 0.820 54.815 54.000 -0.008 0.000 0.656 105 D CB -0.940 39.860 40.800 0.001 0.000 1.025 105 D HN 0.155 nan 8.370 nan 0.000 0.419 106 S N -0.133 115.563 115.700 -0.008 0.000 2.565 106 S HA 0.399 4.872 4.470 0.006 0.000 0.274 106 S C -0.443 174.151 174.600 -0.010 0.000 1.144 106 S CA -0.092 58.113 58.200 0.009 0.000 0.849 106 S CB 1.298 64.525 63.200 0.045 0.000 1.103 106 S HN 0.164 nan 8.310 nan 0.000 0.455 107 D N 1.296 121.699 120.400 0.005 0.000 2.402 107 D HA 0.154 4.797 4.640 0.006 0.000 0.216 107 D C -0.156 176.159 176.300 0.025 0.000 1.128 107 D CA -0.023 53.972 54.000 -0.008 0.000 0.833 107 D CB 0.182 40.981 40.800 -0.002 0.000 0.971 107 D HN 0.398 nan 8.370 nan 0.000 0.503 108 D N 0.836 121.275 120.400 0.065 0.000 2.456 108 D HA 0.228 4.871 4.640 0.006 0.000 0.287 108 D C -1.226 175.157 176.300 0.139 0.000 1.186 108 D CA -0.552 53.526 54.000 0.130 0.000 0.916 108 D CB 0.717 41.625 40.800 0.180 0.000 1.029 108 D HN -0.189 nan 8.370 nan 0.000 0.498 109 V N 3.328 123.263 119.914 0.035 0.000 2.540 109 V HA 0.490 4.613 4.120 0.006 0.000 0.302 109 V C -2.042 174.044 176.094 -0.014 0.000 1.035 109 V CA -1.967 60.312 62.300 -0.035 0.000 0.873 109 V CB 1.954 33.769 31.823 -0.013 0.000 0.992 109 V HN 0.337 nan 8.190 nan 0.000 0.428 110 P HA 0.262 nan 4.420 nan 0.000 0.262 110 P C -0.605 176.766 177.300 0.118 0.000 1.199 110 P CA 0.415 63.517 63.100 0.003 0.000 0.763 110 P CB 0.242 31.913 31.700 -0.049 0.000 0.790 111 M N 3.017 122.683 119.600 0.110 0.000 2.471 111 M HA 0.450 4.934 4.480 0.006 0.000 0.284 111 M C -2.025 174.344 176.300 0.114 0.000 1.203 111 M CA -0.796 54.589 55.300 0.141 0.000 0.915 111 M CB 2.071 34.752 32.600 0.134 0.000 1.734 111 M HN -0.087 nan 8.290 nan 0.000 0.485 112 V N 3.787 123.762 119.914 0.101 0.000 2.638 112 V HA 0.488 4.611 4.120 0.006 0.000 0.306 112 V C -1.103 175.067 176.094 0.127 0.000 1.052 112 V CA -0.814 61.539 62.300 0.088 0.000 0.885 112 V CB 1.893 33.719 31.823 0.004 0.000 0.999 112 V HN 0.778 nan 8.190 nan 0.000 0.424 113 L N 6.367 127.721 121.223 0.219 0.000 2.281 113 L HA 0.619 4.962 4.340 0.006 0.000 0.285 113 L C -0.443 176.612 176.870 0.309 0.000 1.074 113 L CA 0.436 55.481 54.840 0.341 0.000 0.817 113 L CB 1.281 43.625 42.059 0.474 0.000 1.168 113 L HN 0.466 nan 8.230 nan 0.000 0.434 114 V N 4.794 124.822 119.914 0.190 0.000 2.448 114 V HA 0.614 4.737 4.120 0.006 0.000 0.295 114 V C 0.564 176.493 176.094 -0.275 0.000 1.025 114 V CA -0.426 61.837 62.300 -0.061 0.000 0.859 114 V CB 1.411 33.133 31.823 -0.168 0.000 0.988 114 V HN 0.898 nan 8.190 nan 0.000 0.431 115 G N 3.058 111.620 108.800 -0.397 0.000 2.504 115 G HA2 0.399 4.362 3.960 0.006 0.000 0.326 115 G HA3 0.399 4.362 3.960 0.006 0.000 0.326 115 G C -0.389 174.204 174.900 -0.512 0.000 1.073 115 G CA -0.343 44.229 45.100 -0.881 0.000 1.030 115 G HN 0.615 nan 8.290 nan 0.000 0.448 116 N N 1.234 119.644 118.700 -0.483 0.000 2.458 116 N HA 0.312 5.055 4.740 0.006 0.000 0.271 116 N C 0.639 176.039 175.510 -0.182 0.000 1.210 116 N CA -0.489 52.402 53.050 -0.264 0.000 0.978 116 N CB 0.510 38.880 38.487 -0.195 0.000 1.206 116 N HN 0.485 nan 8.380 nan 0.000 0.536 117 K N -0.488 119.830 120.400 -0.136 0.000 3.167 117 K HA -0.174 4.149 4.320 0.006 0.000 0.272 117 K C 0.724 177.264 176.600 -0.100 0.000 1.137 117 K CA 0.735 56.959 56.287 -0.105 0.000 0.800 117 K CB -2.669 29.797 32.500 -0.056 0.000 1.253 117 K HN 0.696 nan 8.250 nan 0.000 0.497 118 C N -0.758 118.472 119.300 -0.117 0.000 2.466 118 C HA -0.032 4.431 4.460 0.006 0.000 0.283 118 C C 1.922 176.861 174.990 -0.085 0.000 1.472 118 C CA 0.640 59.603 59.018 -0.093 0.000 1.765 118 C CB -0.585 27.093 27.740 -0.103 0.000 1.724 118 C HN 0.591 nan 8.230 nan 0.000 0.560 119 D N 0.894 121.231 120.400 -0.104 0.000 2.347 119 D HA 0.009 4.653 4.640 0.006 0.000 0.213 119 D C 0.683 176.939 176.300 -0.073 0.000 0.985 119 D CA 0.267 54.207 54.000 -0.100 0.000 0.879 119 D CB -0.140 40.574 40.800 -0.143 0.000 0.919 119 D HN 0.532 nan 8.370 nan 0.000 0.526 120 L N 1.185 122.372 121.223 -0.061 0.000 2.350 120 L HA 0.440 4.784 4.340 0.006 0.000 0.275 120 L C 0.829 177.684 176.870 -0.025 0.000 1.099 120 L CA -0.834 53.985 54.840 -0.036 0.000 0.808 120 L CB 1.452 43.497 42.059 -0.024 0.000 1.149 120 L HN -0.043 nan 8.230 nan 0.000 0.442 121 A N 3.028 125.837 122.820 -0.018 0.000 2.296 121 A HA 0.589 4.912 4.320 0.006 0.000 0.264 121 A C 0.878 178.458 177.584 -0.007 0.000 1.097 121 A CA 0.232 52.261 52.037 -0.013 0.000 0.811 121 A CB 0.311 19.305 19.000 -0.011 0.000 1.072 121 A HN 1.316 nan 8.150 nan 0.000 0.495 122 A N 0.310 123.126 122.820 -0.006 0.000 2.610 122 A HA -0.137 4.186 4.320 0.006 0.000 0.299 122 A C 0.653 178.237 177.584 -0.000 0.000 1.487 122 A CA 1.174 53.209 52.037 -0.003 0.000 0.743 122 A CB -2.010 16.989 19.000 -0.000 0.000 1.070 122 A HN 1.550 nan 8.150 nan 0.000 0.439 123 R N -0.448 120.051 120.500 -0.002 0.000 2.697 123 R HA 0.304 4.647 4.340 0.006 0.000 0.265 123 R C 0.866 177.164 176.300 -0.002 0.000 1.009 123 R CA 0.686 56.788 56.100 0.003 0.000 1.099 123 R CB -0.154 30.147 30.300 0.002 0.000 0.965 123 R HN 0.913 nan 8.270 nan 0.000 0.428 124 T N -1.982 112.573 114.554 0.003 0.000 3.023 124 T HA 0.183 4.537 4.350 0.006 0.000 0.253 124 T C 0.347 175.017 174.700 -0.051 0.000 1.038 124 T CA -0.408 61.686 62.100 -0.010 0.000 0.962 124 T CB 0.474 69.349 68.868 0.012 0.000 1.018 124 T HN 0.294 nan 8.240 nan 0.000 0.521 125 V N 2.754 122.625 119.914 -0.072 0.000 2.407 125 V HA 0.425 4.548 4.120 0.006 0.000 0.291 125 V C -0.464 175.526 176.094 -0.173 0.000 1.018 125 V CA -1.093 61.070 62.300 -0.228 0.000 0.842 125 V CB 1.724 33.341 31.823 -0.343 0.000 0.996 125 V HN 0.291 nan 8.190 nan 0.000 0.426 126 E N 1.879 121.958 120.200 -0.200 0.000 2.373 126 E HA 0.189 4.542 4.350 0.006 0.000 0.263 126 E C 1.267 177.788 176.600 -0.131 0.000 1.073 126 E CA -0.027 56.302 56.400 -0.120 0.000 0.894 126 E CB 1.548 31.189 29.700 -0.098 0.000 1.008 126 E HN 0.590 nan 8.360 nan 0.000 0.420 127 S N 2.520 118.207 115.700 -0.022 0.000 2.374 127 S HA -0.247 4.226 4.470 0.006 0.000 0.227 127 S C 1.789 176.342 174.600 -0.078 0.000 1.037 127 S CA 2.114 60.348 58.200 0.056 0.000 1.024 127 S CB -0.058 63.229 63.200 0.145 0.000 0.861 127 S HN 0.572 nan 8.310 nan 0.000 0.456 128 R N 0.776 121.235 120.500 -0.068 0.000 2.091 128 R HA -0.099 4.244 4.340 0.006 0.000 0.238 128 R C 2.340 178.558 176.300 -0.136 0.000 1.136 128 R CA 1.999 58.051 56.100 -0.079 0.000 0.959 128 R CB -0.818 29.450 30.300 -0.054 0.000 0.856 128 R HN 0.467 nan 8.270 nan 0.000 0.437 129 Q N 0.483 120.168 119.800 -0.192 0.000 2.084 129 Q HA -0.066 4.277 4.340 0.006 0.000 0.202 129 Q C 2.413 178.298 176.000 -0.193 0.000 0.978 129 Q CA 1.712 57.396 55.803 -0.198 0.000 0.844 129 Q CB -0.200 28.340 28.738 -0.330 0.000 0.898 129 Q HN 0.582 nan 8.270 nan 0.000 0.426 130 A N 0.820 123.379 122.820 -0.435 0.000 1.898 130 A HA -0.220 4.103 4.320 0.006 0.000 0.216 130 A C 1.956 179.237 177.584 -0.505 0.000 1.181 130 A CA 1.250 52.983 52.037 -0.505 0.000 0.620 130 A CB -0.402 17.966 19.000 -1.053 0.000 0.819 130 A HN 0.321 nan 8.150 nan 0.000 0.442 131 Q N -0.381 119.158 119.800 -0.436 0.000 2.096 131 Q HA -0.207 4.136 4.340 0.006 0.000 0.204 131 Q C 1.439 177.376 176.000 -0.105 0.000 0.982 131 Q CA 1.603 57.310 55.803 -0.160 0.000 0.850 131 Q CB -0.217 28.502 28.738 -0.031 0.000 0.901 131 Q HN 0.588 nan 8.270 nan 0.000 0.422 132 D N 0.334 120.666 120.400 -0.114 0.000 2.144 132 D HA -0.135 4.508 4.640 0.006 0.000 0.200 132 D C 1.740 177.948 176.300 -0.153 0.000 0.978 132 D CA 0.650 54.592 54.000 -0.097 0.000 0.833 132 D CB -0.119 40.635 40.800 -0.078 0.000 0.961 132 D HN 0.095 nan 8.370 nan 0.000 0.470 133 L N 0.779 121.889 121.223 -0.188 0.000 2.027 133 L HA -0.015 4.328 4.340 0.006 0.000 0.206 133 L C 2.097 178.664 176.870 -0.506 0.000 1.074 133 L CA 1.667 56.272 54.840 -0.391 0.000 0.745 133 L CB -0.790 41.060 42.059 -0.348 0.000 0.898 133 L HN -0.022 nan 8.230 nan 0.000 0.433 134 A N -0.323 122.364 122.820 -0.220 0.000 1.902 134 A HA -0.267 4.056 4.320 0.006 0.000 0.217 134 A C 2.535 180.108 177.584 -0.018 0.000 1.181 134 A CA 1.871 53.884 52.037 -0.041 0.000 0.623 134 A CB -0.698 18.373 19.000 0.118 0.000 0.818 134 A HN 0.517 nan 8.150 nan 0.000 0.443 135 R N 0.401 120.878 120.500 -0.039 0.000 2.096 135 R HA -0.149 4.194 4.340 0.006 0.000 0.235 135 R C 2.377 178.670 176.300 -0.011 0.000 1.127 135 R CA 2.071 58.169 56.100 -0.003 0.000 0.968 135 R CB -0.351 29.943 30.300 -0.010 0.000 0.861 135 R HN 0.631 nan 8.270 nan 0.000 0.440 136 S N -0.695 114.947 115.700 -0.097 0.000 2.419 136 S HA -0.133 4.341 4.470 0.006 0.000 0.233 136 S C 1.322 175.986 174.600 0.107 0.000 1.016 136 S CA 0.699 58.864 58.200 -0.059 0.000 0.974 136 S CB -0.249 62.853 63.200 -0.165 0.000 0.786 136 S HN 0.446 nan 8.310 nan 0.000 0.492 137 Y N 1.530 121.850 120.300 0.032 0.000 2.478 137 Y HA 0.429 4.982 4.550 0.005 0.000 0.261 137 Y C 2.013 177.940 175.900 0.045 0.000 1.127 137 Y CA -0.980 57.142 58.100 0.037 0.000 1.288 137 Y CB -0.727 37.758 38.460 0.041 0.000 1.084 137 Y HN 0.408 nan 8.280 nan 0.000 0.530 138 G N 1.432 110.347 108.800 0.191 0.000 2.160 138 G HA2 -0.262 3.701 3.960 0.006 0.000 0.244 138 G HA3 -0.262 3.701 3.960 0.006 0.000 0.244 138 G C 0.148 175.132 174.900 0.140 0.000 1.022 138 G CA 0.460 45.641 45.100 0.135 0.000 0.741 138 G HN 0.484 nan 8.290 nan 0.000 0.508 139 I N -3.386 117.284 120.570 0.166 0.000 3.002 139 I HA 0.878 5.052 4.170 0.006 0.000 0.310 139 I C -2.581 173.628 176.117 0.153 0.000 1.087 139 I CA -3.368 58.027 61.300 0.159 0.000 1.017 139 I CB 1.893 40.008 38.000 0.193 0.000 1.226 139 I HN -0.123 nan 8.210 nan 0.000 0.443 140 P HA 0.206 nan 4.420 nan 0.000 0.276 140 P C -1.769 175.656 177.300 0.208 0.000 1.244 140 P CA 0.124 63.306 63.100 0.137 0.000 0.801 140 P CB 0.265 32.015 31.700 0.084 0.000 1.006 141 Y N 2.324 122.664 120.300 0.066 0.000 2.341 141 Y HA 0.649 5.202 4.550 0.005 0.000 0.338 141 Y C -1.201 174.723 175.900 0.041 0.000 0.965 141 Y CA -0.997 57.151 58.100 0.081 0.000 1.108 141 Y CB 0.854 39.374 38.460 0.100 0.000 1.180 141 Y HN 0.208 nan 8.280 nan 0.000 0.458 142 I N 5.956 126.185 120.570 -0.569 0.000 2.569 142 I HA 0.300 4.474 4.170 0.006 0.000 0.290 142 I C -0.814 174.865 176.117 -0.729 0.000 1.088 142 I CA -0.833 60.131 61.300 -0.559 0.000 1.047 142 I CB 2.163 40.001 38.000 -0.269 0.000 1.237 142 I HN 0.563 nan 8.210 nan 0.000 0.421 143 E N 4.092 123.917 120.200 -0.625 0.000 2.277 143 E HA 0.532 4.886 4.350 0.006 0.000 0.274 143 E C -0.542 175.890 176.600 -0.280 0.000 1.022 143 E CA -0.387 55.752 56.400 -0.435 0.000 0.853 143 E CB 2.089 31.618 29.700 -0.284 0.000 1.086 143 E HN 0.672 nan 8.360 nan 0.000 0.397 144 T N -1.539 112.870 114.554 -0.243 0.000 2.841 144 T HA 0.514 4.868 4.350 0.006 0.000 0.296 144 T C -0.656 173.942 174.700 -0.170 0.000 1.166 144 T CA -0.933 61.052 62.100 -0.191 0.000 1.007 144 T CB 1.809 70.566 68.868 -0.185 0.000 1.253 144 T HN 0.234 nan 8.240 nan 0.000 0.511 145 S N -0.459 115.147 115.700 -0.157 0.000 2.776 145 S HA 0.597 5.070 4.470 0.006 0.000 0.284 145 S C 1.004 175.494 174.600 -0.184 0.000 1.160 145 S CA -0.134 57.959 58.200 -0.178 0.000 1.051 145 S CB 0.656 63.742 63.200 -0.189 0.000 1.037 145 S HN 1.192 nan 8.310 nan 0.000 0.485 146 A N 4.712 127.433 122.820 -0.165 0.000 2.067 146 A HA 0.021 4.344 4.320 0.006 0.000 0.219 146 A C 1.951 179.379 177.584 -0.260 0.000 1.158 146 A CA 1.391 53.371 52.037 -0.095 0.000 0.661 146 A CB -0.308 18.731 19.000 0.064 0.000 0.801 146 A HN 0.798 nan 8.150 nan 0.000 0.452 147 K N -0.308 119.676 120.400 -0.693 0.000 2.044 147 K HA -0.108 4.215 4.320 0.006 0.000 0.204 147 K C 1.924 178.245 176.600 -0.465 0.000 1.049 147 K CA 1.805 57.391 56.287 -1.168 0.000 0.945 147 K CB -0.161 31.578 32.500 -1.267 0.000 0.724 147 K HN 0.546 nan 8.250 nan 0.000 0.440 148 T N -2.778 111.591 114.554 -0.308 0.000 3.060 148 T HA 0.179 4.533 4.350 0.006 0.000 0.249 148 T C 0.899 175.523 174.700 -0.127 0.000 1.079 148 T CA 0.209 62.202 62.100 -0.177 0.000 1.013 148 T CB 0.170 68.949 68.868 -0.149 0.000 0.975 148 T HN 0.429 nan 8.240 nan 0.000 0.518 149 R N -0.113 120.307 120.500 -0.135 0.000 3.840 149 R HA -0.178 4.165 4.340 0.006 0.000 0.464 149 R C 0.158 176.398 176.300 -0.101 0.000 0.986 149 R CA 0.929 56.969 56.100 -0.100 0.000 1.305 149 R CB -1.976 28.279 30.300 -0.075 0.000 1.950 149 R HN 0.721 nan 8.270 nan 0.000 0.526 150 Q N 0.001 119.735 119.800 -0.109 0.000 2.269 150 Q HA 0.157 4.500 4.340 0.006 0.000 0.300 150 Q C 1.231 177.162 176.000 -0.116 0.000 1.070 150 Q CA 1.583 57.323 55.803 -0.104 0.000 0.957 150 Q CB 0.318 28.993 28.738 -0.105 0.000 1.131 150 Q HN 0.443 nan 8.270 nan 0.000 0.377 151 G N 2.443 111.175 108.800 -0.112 0.000 2.196 151 G HA2 -0.335 3.628 3.960 0.006 0.000 0.268 151 G HA3 -0.335 3.628 3.960 0.006 0.000 0.268 151 G C 0.646 175.469 174.900 -0.129 0.000 0.975 151 G CA 0.463 45.487 45.100 -0.128 0.000 0.648 151 G HN 0.569 nan 8.290 nan 0.000 0.538 152 V N 0.227 120.077 119.914 -0.106 0.000 2.261 152 V HA -0.169 3.954 4.120 0.006 0.000 0.246 152 V C 2.548 178.612 176.094 -0.050 0.000 1.047 152 V CA 2.837 65.110 62.300 -0.045 0.000 1.015 152 V CB -0.575 31.232 31.823 -0.027 0.000 0.642 152 V HN 0.591 nan 8.190 nan 0.000 0.446 153 E N -0.095 119.977 120.200 -0.212 0.000 2.077 153 E HA -0.249 4.105 4.350 0.006 0.000 0.193 153 E C 1.996 178.277 176.600 -0.532 0.000 0.989 153 E CA 1.514 57.578 56.400 -0.560 0.000 0.800 153 E CB -0.196 29.175 29.700 -0.548 0.000 0.746 153 E HN 0.598 nan 8.360 nan 0.000 0.452 154 D N 0.243 120.495 120.400 -0.246 0.000 2.149 154 D HA -0.151 4.493 4.640 0.006 0.000 0.198 154 D C 1.790 178.029 176.300 -0.102 0.000 0.990 154 D CA 1.268 55.193 54.000 -0.126 0.000 0.839 154 D CB -0.266 40.478 40.800 -0.094 0.000 0.948 154 D HN 0.182 nan 8.370 nan 0.000 0.460 155 A N 0.064 122.800 122.820 -0.141 0.000 1.855 155 A HA -0.136 4.187 4.320 0.006 0.000 0.215 155 A C 2.107 179.581 177.584 -0.183 0.000 1.191 155 A CA 1.010 52.931 52.037 -0.193 0.000 0.613 155 A CB -1.024 17.796 19.000 -0.299 0.000 0.829 155 A HN 0.166 nan 8.150 nan 0.000 0.442 156 F N -1.548 118.323 119.950 -0.131 0.000 2.146 156 F HA -0.146 4.384 4.527 0.005 0.000 0.298 156 F C 2.288 178.152 175.800 0.107 0.000 1.096 156 F CA 1.328 59.304 58.000 -0.040 0.000 1.275 156 F CB -0.462 38.502 39.000 -0.060 0.000 1.008 156 F HN 0.252 nan 8.300 nan 0.000 0.480 157 Y N -0.171 120.196 120.300 0.111 0.000 2.293 157 Y HA -0.122 4.432 4.550 0.006 0.000 0.291 157 Y C 2.633 178.511 175.900 -0.036 0.000 1.137 157 Y CA 0.874 58.980 58.100 0.009 0.000 1.202 157 Y CB -1.888 36.573 38.460 0.001 0.000 0.990 157 Y HN 0.007 nan 8.280 nan 0.000 0.537 158 T N 0.673 115.299 114.554 0.120 0.000 2.821 158 T HA -0.125 4.228 4.350 0.006 0.000 0.267 158 T C 2.067 176.780 174.700 0.022 0.000 1.046 158 T CA 0.938 63.066 62.100 0.047 0.000 1.139 158 T CB -0.525 68.350 68.868 0.012 0.000 0.871 158 T HN 0.152 nan 8.240 nan 0.000 0.454 159 L N 1.408 122.639 121.223 0.014 0.000 2.083 159 L HA -0.007 4.336 4.340 0.006 0.000 0.209 159 L C 2.355 179.212 176.870 -0.023 0.000 1.083 159 L CA 1.440 56.279 54.840 -0.000 0.000 0.752 159 L CB -0.759 41.289 42.059 -0.018 0.000 0.899 159 L HN 0.064 nan 8.230 nan 0.000 0.433 160 V N -0.139 119.737 119.914 -0.063 0.000 2.343 160 V HA -0.262 3.861 4.120 0.006 0.000 0.247 160 V C 2.674 178.638 176.094 -0.217 0.000 1.051 160 V CA 1.961 64.092 62.300 -0.282 0.000 1.036 160 V CB -0.633 30.916 31.823 -0.456 0.000 0.654 160 V HN 0.458 nan 8.190 nan 0.000 0.451 161 R N -0.494 119.948 120.500 -0.097 0.000 2.189 161 R HA -0.088 4.255 4.340 0.006 0.000 0.223 161 R C 2.217 178.523 176.300 0.010 0.000 1.092 161 R CA 0.771 56.847 56.100 -0.039 0.000 0.989 161 R CB -0.108 30.188 30.300 -0.007 0.000 0.876 161 R HN 0.507 nan 8.270 nan 0.000 0.457 162 E N 0.777 120.988 120.200 0.019 0.000 2.076 162 E HA -0.074 4.279 4.350 0.006 0.000 0.190 162 E C 2.027 178.675 176.600 0.080 0.000 0.979 162 E CA 0.828 57.261 56.400 0.054 0.000 0.807 162 E CB -0.011 29.720 29.700 0.052 0.000 0.761 162 E HN 0.330 nan 8.360 nan 0.000 0.454 163 I N 0.918 121.525 120.570 0.063 0.000 2.264 163 I HA -0.273 3.900 4.170 0.006 0.000 0.248 163 I C 2.416 178.641 176.117 0.181 0.000 1.111 163 I CA 1.103 62.474 61.300 0.118 0.000 1.382 163 I CB -0.205 37.886 38.000 0.153 0.000 1.060 163 I HN -0.012 nan 8.210 nan 0.000 0.418 164 R N 0.360 120.940 120.500 0.133 0.000 2.148 164 R HA -0.134 4.210 4.340 0.006 0.000 0.227 164 R C 2.054 178.426 176.300 0.120 0.000 1.103 164 R CA 0.927 57.110 56.100 0.139 0.000 0.983 164 R CB -0.194 30.159 30.300 0.088 0.000 0.874 164 R HN 0.508 nan 8.270 nan 0.000 0.451 165 Q N -0.730 119.140 119.800 0.116 0.000 2.432 165 Q HA -0.037 4.306 4.340 0.006 0.000 0.205 165 Q C 0.263 176.342 176.000 0.131 0.000 0.945 165 Q CA 0.245 56.110 55.803 0.103 0.000 0.924 165 Q CB 0.117 28.910 28.738 0.093 0.000 1.016 165 Q HN 0.332 nan 8.270 nan 0.000 0.503 166 H N 0.000 119.107 119.070 0.062 0.000 2.539 166 H HA 0.000 4.560 4.556 0.006 0.000 0.296 166 H CA 0.000 56.085 56.048 0.061 0.000 1.023 166 H CB 0.000 29.806 29.762 0.074 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496