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 2j8n_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIRDAGVADL PGILAIYNDA VGNTTAIWNE TPVDLANRQA WFDARARQGY DATA SEQUENCE PILVASDAAG EVLGYASYGD WRPFEGFRGT VEHSVYVRDD QRGKGLGVQL DATA SEQUENCE LQALIERARA QGLHVMVAAI ESGNAASIGL HRRLGFEISG QMPQVGQKFG DATA SEQUENCE RWLDLTFMQL NLDPTRSAP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.630 174.600 0.049 0.000 1.055 4 S CA 0.000 58.224 58.200 0.039 0.000 1.107 4 S CB 0.000 63.222 63.200 0.036 0.000 0.593 5 I N 5.602 126.201 120.570 0.049 0.000 2.359 5 I HA 0.635 4.807 4.170 0.003 0.000 0.294 5 I C 0.457 176.608 176.117 0.058 0.000 0.987 5 I CA -0.245 61.090 61.300 0.059 0.000 1.225 5 I CB 1.148 39.181 38.000 0.055 0.000 1.366 5 I HN 0.881 nan 8.210 nan 0.000 0.466 6 R N 3.401 123.943 120.500 0.069 0.000 2.733 6 R HA 0.473 4.815 4.340 0.003 0.000 0.272 6 R C -1.318 175.029 176.300 0.079 0.000 1.029 6 R CA -0.925 55.213 56.100 0.065 0.000 0.888 6 R CB 1.334 31.669 30.300 0.058 0.000 1.251 6 R HN 0.346 nan 8.270 nan 0.000 0.464 7 D N 0.385 120.828 120.400 0.070 0.000 2.400 7 D HA 0.190 4.832 4.640 0.003 0.000 0.238 7 D C -0.207 176.162 176.300 0.114 0.000 1.157 7 D CA 0.562 54.609 54.000 0.078 0.000 0.889 7 D CB 1.199 42.033 40.800 0.057 0.000 1.199 7 D HN 0.575 nan 8.370 nan 0.000 0.436 8 A N 1.290 124.204 122.820 0.157 0.000 2.363 8 A HA 0.555 4.876 4.320 0.003 0.000 0.270 8 A C 0.420 178.191 177.584 0.312 0.000 1.121 8 A CA -0.223 51.950 52.037 0.227 0.000 0.800 8 A CB 1.013 20.193 19.000 0.300 0.000 1.052 8 A HN 0.531 nan 8.150 nan 0.000 0.493 9 G N -0.238 108.657 108.800 0.159 0.000 2.568 9 G HA2 0.453 4.415 3.960 0.003 0.000 0.313 9 G HA3 0.453 4.415 3.960 0.003 0.000 0.313 9 G C 0.582 175.349 174.900 -0.222 0.000 1.227 9 G CA -0.317 44.819 45.100 0.059 0.000 0.979 9 G HN 0.659 nan 8.290 nan 0.000 0.486 10 V N 0.929 120.602 119.914 -0.402 0.000 2.720 10 V HA -0.152 3.970 4.120 0.003 0.000 0.256 10 V C 2.931 178.869 176.094 -0.261 0.000 1.082 10 V CA 2.234 64.223 62.300 -0.520 0.000 1.101 10 V CB -0.639 30.940 31.823 -0.407 0.000 0.693 10 V HN 0.819 nan 8.190 nan 0.000 0.479 11 A N -0.620 122.109 122.820 -0.152 0.000 2.167 11 A HA -0.115 4.207 4.320 0.003 0.000 0.214 11 A C 1.796 179.336 177.584 -0.072 0.000 1.151 11 A CA 1.244 53.228 52.037 -0.089 0.000 0.735 11 A CB -0.267 18.703 19.000 -0.051 0.000 0.802 11 A HN 0.554 nan 8.150 nan 0.000 0.467 12 D N -0.356 119.995 120.400 -0.082 0.000 2.367 12 D HA 0.080 4.722 4.640 0.003 0.000 0.207 12 D C 1.765 178.028 176.300 -0.062 0.000 1.034 12 D CA 0.103 54.079 54.000 -0.041 0.000 0.861 12 D CB 0.026 40.831 40.800 0.009 0.000 0.943 12 D HN 0.411 nan 8.370 nan 0.000 0.515 13 L N 1.131 122.285 121.223 -0.114 0.000 2.081 13 L HA -0.157 4.185 4.340 0.003 0.000 0.212 13 L C -0.430 176.388 176.870 -0.088 0.000 1.080 13 L CA 1.555 56.330 54.840 -0.107 0.000 0.754 13 L CB -1.532 40.438 42.059 -0.147 0.000 0.893 13 L HN 0.031 nan 8.230 nan 0.000 0.433 14 P HA -0.139 nan 4.420 nan 0.000 0.215 14 P C 1.585 178.863 177.300 -0.037 0.000 1.157 14 P CA 1.734 64.803 63.100 -0.052 0.000 0.868 14 P CB -0.179 31.497 31.700 -0.041 0.000 0.788 15 G N -0.567 108.217 108.800 -0.025 0.000 2.422 15 G HA2 -0.209 3.753 3.960 0.003 0.000 0.218 15 G HA3 -0.209 3.753 3.960 0.003 0.000 0.218 15 G C 1.555 176.455 174.900 -0.000 0.000 1.140 15 G CA 0.386 45.486 45.100 0.001 0.000 0.775 15 G HN 0.223 nan 8.290 nan 0.000 0.545 16 I N -0.057 120.476 120.570 -0.061 0.000 2.252 16 I HA -0.105 4.066 4.170 0.003 0.000 0.245 16 I C 2.541 178.577 176.117 -0.134 0.000 1.102 16 I CA 0.596 61.784 61.300 -0.187 0.000 1.385 16 I CB -0.094 37.684 38.000 -0.370 0.000 1.064 16 I HN 0.188 nan 8.210 nan 0.000 0.414 17 L N 1.048 122.206 121.223 -0.108 0.000 2.141 17 L HA -0.105 4.237 4.340 0.003 0.000 0.209 17 L C 2.505 179.387 176.870 0.020 0.000 1.094 17 L CA 1.920 56.721 54.840 -0.065 0.000 0.763 17 L CB -0.651 41.355 42.059 -0.087 0.000 0.908 17 L HN 0.160 nan 8.230 nan 0.000 0.437 18 A N -0.035 122.792 122.820 0.012 0.000 1.877 18 A HA -0.183 4.139 4.320 0.003 0.000 0.216 18 A C 2.245 179.855 177.584 0.044 0.000 1.186 18 A CA 2.188 54.240 52.037 0.025 0.000 0.620 18 A CB -0.850 18.163 19.000 0.021 0.000 0.822 18 A HN 0.503 nan 8.150 nan 0.000 0.443 19 I N -2.253 118.362 120.570 0.075 0.000 2.202 19 I HA -0.239 3.933 4.170 0.003 0.000 0.242 19 I C 2.475 178.616 176.117 0.041 0.000 1.091 19 I CA 1.710 63.070 61.300 0.101 0.000 1.368 19 I CB -0.509 37.630 38.000 0.231 0.000 1.058 19 I HN 0.517 nan 8.210 nan 0.000 0.410 20 Y N 2.394 122.652 120.300 -0.070 0.000 2.114 20 Y HA -0.323 4.228 4.550 0.003 0.000 0.282 20 Y C 2.389 178.186 175.900 -0.172 0.000 1.165 20 Y CA 1.950 59.928 58.100 -0.203 0.000 1.148 20 Y CB -0.270 38.044 38.460 -0.244 0.000 0.972 20 Y HN 0.179 nan 8.280 nan 0.000 0.504 21 N N 0.298 119.032 118.700 0.058 0.000 2.309 21 N HA -0.157 4.585 4.740 0.003 0.000 0.182 21 N C 1.324 176.793 175.510 -0.069 0.000 1.018 21 N CA 1.377 54.429 53.050 0.003 0.000 0.876 21 N CB -0.381 38.140 38.487 0.057 0.000 0.972 21 N HN 0.508 nan 8.380 nan 0.000 0.434 22 D N 0.313 120.677 120.400 -0.060 0.000 2.149 22 D HA 0.031 4.672 4.640 0.003 0.000 0.201 22 D C 1.634 177.887 176.300 -0.078 0.000 0.972 22 D CA 0.586 54.558 54.000 -0.047 0.000 0.835 22 D CB 0.164 40.953 40.800 -0.018 0.000 0.966 22 D HN 0.198 nan 8.370 nan 0.000 0.476 23 A N 0.545 123.274 122.820 -0.152 0.000 1.929 23 A HA -0.081 4.241 4.320 0.003 0.000 0.216 23 A C 2.463 179.918 177.584 -0.215 0.000 1.176 23 A CA 0.787 52.720 52.037 -0.174 0.000 0.628 23 A CB -0.466 18.373 19.000 -0.268 0.000 0.816 23 A HN 0.119 nan 8.150 nan 0.000 0.444 24 V N -0.426 119.307 119.914 -0.302 0.000 2.453 24 V HA -0.106 4.016 4.120 0.003 0.000 0.247 24 V C 2.639 178.652 176.094 -0.134 0.000 1.048 24 V CA 1.909 64.046 62.300 -0.272 0.000 1.049 24 V CB -1.006 30.646 31.823 -0.286 0.000 0.672 24 V HN 0.597 nan 8.190 nan 0.000 0.457 25 G N -0.363 108.402 108.800 -0.058 0.000 2.492 25 G HA2 -0.099 3.863 3.960 0.003 0.000 0.214 25 G HA3 -0.099 3.863 3.960 0.003 0.000 0.214 25 G C 1.201 176.193 174.900 0.153 0.000 1.147 25 G CA 0.550 45.670 45.100 0.034 0.000 0.809 25 G HN 0.607 nan 8.290 nan 0.000 0.533 26 N N -0.733 118.023 118.700 0.093 0.000 2.220 26 N HA 0.159 4.900 4.740 0.003 0.000 0.195 26 N C 0.592 176.153 175.510 0.085 0.000 1.123 26 N CA 0.557 53.650 53.050 0.071 0.000 0.874 26 N CB 0.909 39.392 38.487 -0.008 0.000 0.995 26 N HN 0.368 nan 8.380 nan 0.000 0.498 27 T N -2.781 111.850 114.554 0.129 0.000 2.742 27 T HA 0.301 4.653 4.350 0.003 0.000 0.282 27 T C 0.618 175.348 174.700 0.050 0.000 1.025 27 T CA -0.577 61.566 62.100 0.072 0.000 1.020 27 T CB 1.477 70.333 68.868 -0.020 0.000 1.317 27 T HN -0.033 nan 8.240 nan 0.000 0.538 28 T N -2.357 112.139 114.554 -0.097 0.000 3.174 28 T HA 0.523 4.875 4.350 0.003 0.000 0.269 28 T C 1.788 176.165 174.700 -0.538 0.000 1.017 28 T CA 0.206 62.081 62.100 -0.374 0.000 0.899 28 T CB -0.221 68.439 68.868 -0.348 0.000 1.077 28 T HN 0.829 nan 8.240 nan 0.000 0.552 29 A N 1.427 124.084 122.820 -0.272 0.000 2.014 29 A HA 0.408 4.730 4.320 0.003 0.000 0.218 29 A C 0.887 178.408 177.584 -0.104 0.000 1.163 29 A CA 0.472 52.431 52.037 -0.129 0.000 0.652 29 A CB -0.293 18.746 19.000 0.065 0.000 0.808 29 A HN 0.657 nan 8.150 nan 0.000 0.449 30 I N -2.357 118.067 120.570 -0.244 0.000 2.474 30 I HA 0.233 4.405 4.170 0.003 0.000 0.294 30 I C -0.697 175.220 176.117 -0.334 0.000 1.005 30 I CA -0.692 60.512 61.300 -0.161 0.000 1.113 30 I CB 1.851 39.683 38.000 -0.280 0.000 1.289 30 I HN 0.327 nan 8.210 nan 0.000 0.436 31 W N 4.455 125.723 121.300 -0.054 0.000 3.314 31 W HA 0.268 4.929 4.660 0.003 0.000 0.419 31 W C 0.135 176.607 176.519 -0.077 0.000 1.021 31 W CA -0.245 57.061 57.345 -0.065 0.000 1.935 31 W CB -0.377 29.065 29.460 -0.031 0.000 1.008 31 W HN 0.320 nan 8.180 nan 0.000 0.803 32 N N 0.225 118.922 118.700 -0.004 0.000 2.312 32 N HA 0.213 4.955 4.740 0.003 0.000 0.296 32 N C 0.462 175.890 175.510 -0.136 0.000 1.193 32 N CA -0.509 52.525 53.050 -0.027 0.000 0.773 32 N CB 1.799 40.297 38.487 0.018 0.000 1.435 32 N HN 0.166 nan 8.380 nan 0.000 0.484 33 E N -0.481 119.647 120.200 -0.121 0.000 2.526 33 E HA 0.028 4.380 4.350 0.003 0.000 0.208 33 E C 0.007 176.554 176.600 -0.089 0.000 0.997 33 E CA 0.191 56.492 56.400 -0.166 0.000 0.961 33 E CB 0.818 30.409 29.700 -0.182 0.000 1.030 33 E HN 0.560 nan 8.360 nan 0.000 0.483 34 T N 1.336 115.863 114.554 -0.044 0.000 2.771 34 T HA 0.363 4.715 4.350 0.003 0.000 0.281 34 T C -2.378 172.336 174.700 0.023 0.000 0.982 34 T CA -2.150 59.944 62.100 -0.010 0.000 0.978 34 T CB 1.931 70.800 68.868 0.002 0.000 0.930 34 T HN -0.213 nan 8.240 nan 0.000 0.447 35 P HA 0.451 nan 4.420 nan 0.000 0.275 35 P C -0.371 176.969 177.300 0.066 0.000 1.266 35 P CA -0.496 62.644 63.100 0.066 0.000 0.793 35 P CB 0.864 32.585 31.700 0.035 0.000 1.074 36 V N -2.928 117.025 119.914 0.066 0.000 3.158 36 V HA 0.604 4.726 4.120 0.003 0.000 0.311 36 V C -0.367 175.701 176.094 -0.043 0.000 1.181 36 V CA -0.949 61.340 62.300 -0.018 0.000 1.054 36 V CB 1.425 33.178 31.823 -0.116 0.000 1.085 36 V HN 0.683 nan 8.190 nan 0.000 0.446 37 D N 0.073 120.438 120.400 -0.059 0.000 2.539 37 D HA 0.383 5.025 4.640 0.003 0.000 0.276 37 D C 0.807 177.062 176.300 -0.076 0.000 1.206 37 D CA -0.406 53.562 54.000 -0.052 0.000 1.081 37 D CB 1.237 42.016 40.800 -0.034 0.000 1.142 37 D HN 0.584 nan 8.370 nan 0.000 0.595 38 L N -0.671 120.518 121.223 -0.058 0.000 2.313 38 L HA 0.186 4.528 4.340 0.003 0.000 0.214 38 L C 2.016 178.858 176.870 -0.047 0.000 1.119 38 L CA 1.101 55.905 54.840 -0.061 0.000 0.809 38 L CB -0.402 41.627 42.059 -0.051 0.000 0.933 38 L HN 0.600 nan 8.230 nan 0.000 0.449 39 A N -0.130 122.670 122.820 -0.034 0.000 1.897 39 A HA -0.203 4.119 4.320 0.003 0.000 0.215 39 A C 2.185 179.767 177.584 -0.004 0.000 1.181 39 A CA 1.472 53.500 52.037 -0.014 0.000 0.620 39 A CB -0.838 18.156 19.000 -0.010 0.000 0.821 39 A HN 0.598 nan 8.150 nan 0.000 0.443 40 N N 0.056 118.737 118.700 -0.032 0.000 2.069 40 N HA -0.195 4.547 4.740 0.003 0.000 0.191 40 N C 1.699 177.200 175.510 -0.014 0.000 1.031 40 N CA 1.345 54.372 53.050 -0.039 0.000 0.852 40 N CB -0.277 38.148 38.487 -0.104 0.000 1.018 40 N HN 0.284 nan 8.380 nan 0.000 0.423 41 R N 0.579 121.039 120.500 -0.066 0.000 2.148 41 R HA -0.073 4.269 4.340 0.003 0.000 0.227 41 R C 2.055 178.476 176.300 0.202 0.000 1.103 41 R CA 0.644 56.748 56.100 0.006 0.000 0.983 41 R CB -0.591 29.632 30.300 -0.128 0.000 0.874 41 R HN 0.465 nan 8.270 nan 0.000 0.451 42 Q N 0.806 120.671 119.800 0.107 0.000 2.083 42 Q HA 0.026 4.368 4.340 0.003 0.000 0.198 42 Q C 1.882 178.005 176.000 0.205 0.000 0.969 42 Q CA 1.787 57.662 55.803 0.120 0.000 0.838 42 Q CB -0.200 28.557 28.738 0.031 0.000 0.900 42 Q HN 0.248 nan 8.270 nan 0.000 0.436 43 A N -0.412 122.506 122.820 0.163 0.000 1.902 43 A HA -0.165 4.157 4.320 0.003 0.000 0.217 43 A C 1.917 179.624 177.584 0.205 0.000 1.181 43 A CA 1.385 53.512 52.037 0.151 0.000 0.623 43 A CB -1.328 17.738 19.000 0.110 0.000 0.818 43 A HN 0.741 nan 8.150 nan 0.000 0.443 44 W N -0.266 121.062 121.300 0.047 0.000 2.355 44 W HA -0.193 4.469 4.660 0.004 0.000 0.309 44 W C 1.810 178.375 176.519 0.077 0.000 1.206 44 W CA 1.793 59.168 57.345 0.050 0.000 1.284 44 W CB -0.594 28.877 29.460 0.018 0.000 1.145 44 W HN 0.342 nan 8.180 nan 0.000 0.502 45 F N 1.845 121.830 119.950 0.058 0.000 2.095 45 F HA -0.282 4.246 4.527 0.002 0.000 0.298 45 F C 2.105 177.796 175.800 -0.181 0.000 1.104 45 F CA 2.629 60.532 58.000 -0.162 0.000 1.232 45 F CB -0.625 38.378 39.000 0.005 0.000 0.987 45 F HN -0.186 nan 8.300 nan 0.000 0.475 46 D N 0.369 120.804 120.400 0.058 0.000 2.117 46 D HA -0.119 4.523 4.640 0.003 0.000 0.198 46 D C 2.424 178.639 176.300 -0.140 0.000 0.982 46 D CA 1.365 55.346 54.000 -0.031 0.000 0.828 46 D CB -0.728 40.117 40.800 0.075 0.000 0.967 46 D HN 0.392 nan 8.370 nan 0.000 0.464 47 A N 1.703 124.455 122.820 -0.114 0.000 1.883 47 A HA -0.215 4.107 4.320 0.003 0.000 0.217 47 A C 2.195 179.651 177.584 -0.214 0.000 1.186 47 A CA 1.296 53.262 52.037 -0.118 0.000 0.624 47 A CB -0.307 18.670 19.000 -0.038 0.000 0.822 47 A HN 0.045 nan 8.150 nan 0.000 0.444 48 R N -0.567 119.726 120.500 -0.346 0.000 2.070 48 R HA -0.094 4.248 4.340 0.003 0.000 0.233 48 R C 2.502 178.591 176.300 -0.351 0.000 1.137 48 R CA 1.491 57.376 56.100 -0.359 0.000 0.945 48 R CB -1.292 28.672 30.300 -0.561 0.000 0.845 48 R HN 0.529 nan 8.270 nan 0.000 0.430 49 A N 1.139 123.703 122.820 -0.426 0.000 1.986 49 A HA -0.192 4.130 4.320 0.003 0.000 0.220 49 A C 2.265 179.704 177.584 -0.241 0.000 1.171 49 A CA 1.495 53.322 52.037 -0.350 0.000 0.640 49 A CB -0.472 18.288 19.000 -0.399 0.000 0.811 49 A HN 0.233 nan 8.150 nan 0.000 0.451 50 R N -0.838 119.529 120.500 -0.222 0.000 2.115 50 R HA -0.081 4.261 4.340 0.003 0.000 0.230 50 R C 1.913 178.084 176.300 -0.215 0.000 1.111 50 R CA 1.476 57.472 56.100 -0.172 0.000 0.976 50 R CB -0.116 30.104 30.300 -0.133 0.000 0.870 50 R HN 0.716 nan 8.270 nan 0.000 0.445 51 Q N -1.437 118.169 119.800 -0.323 0.000 2.392 51 Q HA 0.138 4.480 4.340 0.003 0.000 0.203 51 Q C 0.817 176.497 176.000 -0.532 0.000 0.917 51 Q CA 0.493 55.982 55.803 -0.522 0.000 0.939 51 Q CB 1.091 29.294 28.738 -0.892 0.000 1.063 51 Q HN 0.507 nan 8.270 nan 0.000 0.516 52 G N 0.530 109.147 108.800 -0.305 0.000 2.179 52 G HA2 -0.313 3.648 3.960 0.003 0.000 0.260 52 G HA3 -0.313 3.648 3.960 0.003 0.000 0.260 52 G C -0.191 174.705 174.900 -0.006 0.000 0.977 52 G CA -0.227 44.788 45.100 -0.141 0.000 0.641 52 G HN 0.455 nan 8.290 nan 0.000 0.533 53 Y N 2.056 122.287 120.300 -0.114 0.000 2.377 53 Y HA 0.347 4.899 4.550 0.003 0.000 0.330 53 Y C -1.124 174.566 175.900 -0.350 0.000 1.108 53 Y CA -1.801 56.173 58.100 -0.209 0.000 1.308 53 Y CB 0.939 39.298 38.460 -0.168 0.000 1.216 53 Y HN 0.093 nan 8.280 nan 0.000 0.518 54 P HA 0.248 nan 4.420 nan 0.000 0.276 54 P C -0.737 176.414 177.300 -0.248 0.000 1.252 54 P CA -0.051 62.901 63.100 -0.246 0.000 0.802 54 P CB 1.758 33.341 31.700 -0.195 0.000 1.035 55 I N 1.571 122.062 120.570 -0.132 0.000 2.531 55 I HA 0.295 4.467 4.170 0.003 0.000 0.283 55 I C -0.178 176.002 176.117 0.105 0.000 1.083 55 I CA -0.566 60.736 61.300 0.003 0.000 1.071 55 I CB 1.420 39.371 38.000 -0.081 0.000 1.210 55 I HN 0.122 nan 8.210 nan 0.000 0.450 56 L N 6.698 128.024 121.223 0.172 0.000 2.331 56 L HA 0.790 5.132 4.340 0.003 0.000 0.275 56 L C -0.289 176.729 176.870 0.245 0.000 1.022 56 L CA -1.144 53.796 54.840 0.167 0.000 0.812 56 L CB 2.045 44.176 42.059 0.120 0.000 1.257 56 L HN 0.340 nan 8.230 nan 0.000 0.435 57 V N -0.974 119.058 119.914 0.197 0.000 2.876 57 V HA 0.923 5.044 4.120 0.003 0.000 0.312 57 V C -0.366 175.818 176.094 0.149 0.000 1.085 57 V CA -0.749 61.679 62.300 0.213 0.000 0.945 57 V CB 1.719 33.654 31.823 0.187 0.000 1.017 57 V HN 0.829 nan 8.190 nan 0.000 0.428 58 A N 2.581 125.489 122.820 0.146 0.000 2.276 58 A HA 0.863 5.185 4.320 0.003 0.000 0.316 58 A C 0.070 177.711 177.584 0.095 0.000 1.229 58 A CA 0.027 52.126 52.037 0.103 0.000 0.851 58 A CB 0.948 20.004 19.000 0.093 0.000 1.165 58 A HN 1.760 nan 8.150 nan 0.000 0.513 59 S N 2.040 117.784 115.700 0.074 0.000 2.548 59 S HA 0.641 5.113 4.470 0.003 0.000 0.286 59 S C -0.711 173.918 174.600 0.047 0.000 1.098 59 S CA -0.527 57.710 58.200 0.062 0.000 0.930 59 S CB 1.238 64.473 63.200 0.059 0.000 1.070 59 S HN 0.829 nan 8.310 nan 0.000 0.480 60 D N 2.673 123.098 120.400 0.040 0.000 2.539 60 D HA 0.558 5.200 4.640 0.003 0.000 0.280 60 D C 1.465 177.781 176.300 0.027 0.000 1.208 60 D CA -0.140 53.879 54.000 0.032 0.000 1.088 60 D CB -0.046 40.772 40.800 0.029 0.000 1.149 60 D HN 0.559 nan 8.370 nan 0.000 0.596 61 A N -0.561 122.273 122.820 0.023 0.000 1.972 61 A HA 0.074 4.396 4.320 0.003 0.000 0.219 61 A C 2.080 179.674 177.584 0.018 0.000 1.169 61 A CA 2.159 54.208 52.037 0.019 0.000 0.635 61 A CB -1.288 17.721 19.000 0.016 0.000 0.810 61 A HN 0.660 nan 8.150 nan 0.000 0.446 62 A N -1.951 120.880 122.820 0.018 0.000 2.206 62 A HA 0.389 4.710 4.320 0.003 0.000 0.211 62 A C 1.849 179.443 177.584 0.017 0.000 1.158 62 A CA 1.289 53.336 52.037 0.016 0.000 0.761 62 A CB -0.831 18.178 19.000 0.015 0.000 0.801 62 A HN 1.879 nan 8.150 nan 0.000 0.473 63 G N -0.843 107.970 108.800 0.022 0.000 2.141 63 G HA2 -0.215 3.747 3.960 0.003 0.000 0.242 63 G HA3 -0.215 3.747 3.960 0.003 0.000 0.242 63 G C -0.104 174.812 174.900 0.027 0.000 0.982 63 G CA 0.261 45.375 45.100 0.023 0.000 0.662 63 G HN 0.599 nan 8.290 nan 0.000 0.527 64 E N -0.364 119.853 120.200 0.029 0.000 2.390 64 E HA 0.398 4.750 4.350 0.003 0.000 0.261 64 E C 0.221 176.851 176.600 0.049 0.000 1.076 64 E CA -0.401 56.020 56.400 0.034 0.000 0.905 64 E CB 1.579 31.298 29.700 0.032 0.000 0.984 64 E HN 0.077 nan 8.360 nan 0.000 0.427 65 V N 4.975 124.923 119.914 0.057 0.000 2.353 65 V HA 0.022 4.144 4.120 0.003 0.000 0.264 65 V C 0.975 177.129 176.094 0.100 0.000 1.049 65 V CA 0.144 62.495 62.300 0.086 0.000 0.896 65 V CB 0.400 32.274 31.823 0.085 0.000 1.025 65 V HN 0.617 nan 8.190 nan 0.000 0.475 66 L N 4.185 125.470 121.223 0.104 0.000 2.446 66 L HA 0.497 4.839 4.340 0.003 0.000 0.219 66 L C 1.075 178.022 176.870 0.128 0.000 1.116 66 L CA 0.656 55.554 54.840 0.097 0.000 0.844 66 L CB -0.047 42.056 42.059 0.073 0.000 0.970 66 L HN 0.784 nan 8.230 nan 0.000 0.457 67 G N -0.813 108.096 108.800 0.182 0.000 2.338 67 G HA2 0.388 4.350 3.960 0.003 0.000 0.295 67 G HA3 0.388 4.350 3.960 0.003 0.000 0.295 67 G C -2.151 172.948 174.900 0.333 0.000 1.461 67 G CA -0.451 44.787 45.100 0.229 0.000 0.817 67 G HN -0.010 nan 8.290 nan 0.000 0.556 68 Y N -1.889 118.533 120.300 0.203 0.000 2.638 68 Y HA 0.904 5.456 4.550 0.003 0.000 0.335 68 Y C -0.418 175.640 175.900 0.263 0.000 1.155 68 Y CA -1.054 57.183 58.100 0.230 0.000 1.046 68 Y CB 1.400 40.024 38.460 0.273 0.000 1.303 68 Y HN 1.650 nan 8.280 nan 0.000 0.460 69 A N 1.393 124.382 122.820 0.282 0.000 2.572 69 A HA 0.867 5.189 4.320 0.003 0.000 0.295 69 A C -1.098 176.675 177.584 0.314 0.000 1.072 69 A CA -0.058 52.090 52.037 0.185 0.000 0.691 69 A CB 1.732 20.807 19.000 0.124 0.000 1.291 69 A HN 1.366 nan 8.150 nan 0.000 0.404 70 S N -0.653 115.236 115.700 0.314 0.000 2.636 70 S HA 0.820 5.292 4.470 0.003 0.000 0.268 70 S C -1.927 172.838 174.600 0.276 0.000 1.159 70 S CA -0.269 58.064 58.200 0.222 0.000 0.815 70 S CB 1.150 64.585 63.200 0.391 0.000 1.130 70 S HN 1.787 nan 8.310 nan 0.000 0.471 71 Y N -0.831 119.570 120.300 0.169 0.000 2.544 71 Y HA 0.853 5.404 4.550 0.003 0.000 0.342 71 Y C -0.062 175.763 175.900 -0.126 0.000 1.062 71 Y CA -0.630 57.519 58.100 0.082 0.000 1.023 71 Y CB 0.920 39.411 38.460 0.052 0.000 1.308 71 Y HN 0.877 nan 8.280 nan 0.000 0.457 72 G N 0.458 109.361 108.800 0.173 0.000 3.135 72 G HA2 0.383 4.345 3.960 0.003 0.000 0.278 72 G HA3 0.383 4.345 3.960 0.003 0.000 0.278 72 G C -1.500 173.457 174.900 0.095 0.000 1.302 72 G CA -1.071 44.062 45.100 0.056 0.000 0.880 72 G HN 0.604 nan 8.290 nan 0.000 0.574 73 D N -0.920 119.650 120.400 0.282 0.000 2.400 73 D HA 0.088 4.729 4.640 0.003 0.000 0.238 73 D C 0.119 176.592 176.300 0.288 0.000 1.157 73 D CA -0.140 54.030 54.000 0.283 0.000 0.889 73 D CB 1.812 42.780 40.800 0.281 0.000 1.199 73 D HN 0.382 nan 8.370 nan 0.000 0.436 74 W N 2.095 123.442 121.300 0.078 0.000 2.678 74 W HA 0.100 4.762 4.660 0.003 0.000 0.282 74 W C 0.152 176.654 176.519 -0.028 0.000 1.137 74 W CA 0.528 57.883 57.345 0.018 0.000 1.515 74 W CB 0.448 29.888 29.460 -0.033 0.000 1.101 74 W HN 0.136 nan 8.180 nan 0.000 0.564 75 R N 0.779 121.127 120.500 -0.253 0.000 2.744 75 R HA 0.251 4.593 4.340 0.003 0.000 0.279 75 R C -2.205 174.111 176.300 0.025 0.000 0.977 75 R CA -1.860 54.005 56.100 -0.391 0.000 0.906 75 R CB 1.866 31.519 30.300 -1.078 0.000 1.197 75 R HN -0.204 nan 8.270 nan 0.000 0.463 76 P HA 0.117 nan 4.420 nan 0.000 0.228 76 P C -1.203 175.820 177.300 -0.461 0.000 1.748 76 P CA 0.285 63.259 63.100 -0.211 0.000 0.909 76 P CB -0.182 31.317 31.700 -0.335 0.000 1.882 77 F N -0.288 119.781 119.950 0.198 0.000 2.578 77 F HA 0.238 4.766 4.527 0.003 0.000 0.311 77 F C 1.712 177.616 175.800 0.172 0.000 1.094 77 F CA -0.981 57.136 58.000 0.195 0.000 0.923 77 F CB 1.445 40.611 39.000 0.276 0.000 1.230 77 F HN -0.130 nan 8.300 nan 0.000 0.450 78 E N 0.510 120.850 120.200 0.233 0.000 2.209 78 E HA -0.119 4.233 4.350 0.003 0.000 0.196 78 E C 1.952 178.604 176.600 0.086 0.000 0.993 78 E CA 1.280 57.762 56.400 0.137 0.000 0.819 78 E CB -0.280 29.467 29.700 0.078 0.000 0.745 78 E HN 0.913 nan 8.360 nan 0.000 0.477 79 G N 0.671 109.470 108.800 -0.002 0.000 2.479 79 G HA2 -0.208 3.754 3.960 0.003 0.000 0.220 79 G HA3 -0.208 3.754 3.960 0.003 0.000 0.220 79 G C 0.834 175.523 174.900 -0.351 0.000 1.115 79 G CA 0.342 45.289 45.100 -0.255 0.000 0.757 79 G HN 0.263 nan 8.290 nan 0.000 0.560 80 F N 0.274 120.321 119.950 0.161 0.000 2.639 80 F HA 0.236 4.765 4.527 0.003 0.000 0.300 80 F C 2.171 178.088 175.800 0.195 0.000 1.109 80 F CA -0.465 57.656 58.000 0.201 0.000 1.335 80 F CB 0.360 39.518 39.000 0.263 0.000 1.014 80 F HN 0.071 nan 8.300 nan 0.000 0.537 81 R N 0.019 120.674 120.500 0.259 0.000 2.357 81 R HA 0.035 4.377 4.340 0.003 0.000 0.202 81 R C 1.590 178.001 176.300 0.185 0.000 1.047 81 R CA 1.104 57.336 56.100 0.220 0.000 1.034 81 R CB -0.725 29.670 30.300 0.159 0.000 0.875 81 R HN 0.291 nan 8.270 nan 0.000 0.473 82 G N 0.091 108.996 108.800 0.174 0.000 3.126 82 G HA2 0.043 4.005 3.960 0.003 0.000 0.224 82 G HA3 0.043 4.005 3.960 0.003 0.000 0.224 82 G C -0.253 174.736 174.900 0.148 0.000 1.142 82 G CA -0.142 45.045 45.100 0.145 0.000 0.759 82 G HN 0.229 nan 8.290 nan 0.000 0.550 83 T N 0.946 115.619 114.554 0.199 0.000 2.792 83 T HA 0.542 4.894 4.350 0.003 0.000 0.280 83 T C -0.467 174.328 174.700 0.158 0.000 0.990 83 T CA -0.421 61.772 62.100 0.155 0.000 0.960 83 T CB 2.154 71.172 68.868 0.251 0.000 0.939 83 T HN 0.354 nan 8.240 nan 0.000 0.439 84 V N 0.729 120.648 119.914 0.008 0.000 2.823 84 V HA 0.719 4.841 4.120 0.003 0.000 0.312 84 V C -0.548 175.571 176.094 0.041 0.000 1.072 84 V CA -1.136 61.161 62.300 -0.004 0.000 0.937 84 V CB 2.050 33.693 31.823 -0.301 0.000 1.013 84 V HN 0.895 nan 8.190 nan 0.000 0.430 85 E N 2.460 122.764 120.200 0.173 0.000 2.156 85 E HA 0.507 4.859 4.350 0.003 0.000 0.279 85 E C -0.784 175.964 176.600 0.247 0.000 0.965 85 E CA -0.553 55.964 56.400 0.194 0.000 0.789 85 E CB 0.972 30.863 29.700 0.319 0.000 1.098 85 E HN 1.088 nan 8.360 nan 0.000 0.397 86 H N 0.849 120.014 119.070 0.158 0.000 2.693 86 H HA 0.748 5.306 4.556 0.003 0.000 0.348 86 H C -1.149 174.265 175.328 0.143 0.000 1.222 86 H CA -0.730 55.451 56.048 0.223 0.000 1.270 86 H CB 1.712 31.614 29.762 0.234 0.000 1.798 86 H HN 0.325 nan 8.280 nan 0.000 0.592 87 S N 0.601 116.287 115.700 -0.023 0.000 2.535 87 S HA 0.536 5.008 4.470 0.003 0.000 0.272 87 S C -1.763 172.713 174.600 -0.207 0.000 1.149 87 S CA -0.901 57.151 58.200 -0.246 0.000 0.888 87 S CB 1.159 64.288 63.200 -0.118 0.000 1.110 87 S HN 0.611 nan 8.310 nan 0.000 0.463 88 V N 2.741 122.379 119.914 -0.459 0.000 2.604 88 V HA 0.622 4.744 4.120 0.003 0.000 0.305 88 V C -1.665 173.964 176.094 -0.775 0.000 1.043 88 V CA -0.562 61.488 62.300 -0.417 0.000 0.888 88 V CB 1.483 33.218 31.823 -0.148 0.000 0.995 88 V HN 0.951 nan 8.190 nan 0.000 0.429 89 Y N 2.518 122.626 120.300 -0.319 0.000 2.373 89 Y HA 0.705 5.256 4.550 0.003 0.000 0.336 89 Y C -0.223 175.600 175.900 -0.128 0.000 0.979 89 Y CA -0.911 57.029 58.100 -0.267 0.000 1.080 89 Y CB 2.249 40.460 38.460 -0.415 0.000 1.190 89 Y HN 0.347 nan 8.280 nan 0.000 0.446 90 V N 3.623 123.584 119.914 0.080 0.000 2.628 90 V HA 0.454 4.576 4.120 0.003 0.000 0.306 90 V C -0.139 176.008 176.094 0.088 0.000 1.045 90 V CA -1.253 61.093 62.300 0.076 0.000 0.905 90 V CB 1.958 33.801 31.823 0.034 0.000 0.997 90 V HN 0.695 nan 8.190 nan 0.000 0.436 91 R N 2.462 123.015 120.500 0.089 0.000 2.489 91 R HA 0.055 4.397 4.340 0.003 0.000 0.287 91 R C 1.069 177.397 176.300 0.046 0.000 1.053 91 R CA -0.081 56.063 56.100 0.073 0.000 1.036 91 R CB 0.254 30.597 30.300 0.072 0.000 0.966 91 R HN 0.809 nan 8.270 nan 0.000 0.432 92 D N 2.448 122.869 120.400 0.036 0.000 2.370 92 D HA -0.285 4.357 4.640 0.003 0.000 0.190 92 D C 0.935 177.244 176.300 0.016 0.000 1.019 92 D CA 2.307 56.319 54.000 0.020 0.000 0.869 92 D CB 0.010 40.817 40.800 0.012 0.000 0.944 92 D HN 0.723 nan 8.370 nan 0.000 0.456 93 D N 0.060 120.470 120.400 0.018 0.000 2.352 93 D HA -0.101 4.541 4.640 0.003 0.000 0.232 93 D C 1.315 177.626 176.300 0.018 0.000 1.055 93 D CA 0.501 54.510 54.000 0.015 0.000 0.891 93 D CB 0.068 40.876 40.800 0.014 0.000 0.897 93 D HN 0.150 nan 8.370 nan 0.000 0.529 94 Q N -0.255 119.558 119.800 0.023 0.000 2.189 94 Q HA 0.247 4.588 4.340 0.003 0.000 0.223 94 Q C -0.145 175.867 176.000 0.019 0.000 0.828 94 Q CA -0.252 55.565 55.803 0.024 0.000 0.967 94 Q CB 0.623 29.382 28.738 0.034 0.000 1.139 94 Q HN 0.131 nan 8.270 nan 0.000 0.497 95 R N -1.083 119.426 120.500 0.015 0.000 2.694 95 R HA 0.415 4.757 4.340 0.003 0.000 0.268 95 R C 0.920 177.224 176.300 0.006 0.000 1.061 95 R CA 0.885 56.991 56.100 0.009 0.000 1.133 95 R CB 0.219 30.523 30.300 0.006 0.000 1.020 95 R HN 0.258 nan 8.270 nan 0.000 0.475 96 G N 1.032 109.834 108.800 0.004 0.000 2.159 96 G HA2 -0.328 3.634 3.960 0.003 0.000 0.256 96 G HA3 -0.328 3.634 3.960 0.003 0.000 0.256 96 G C 0.510 175.412 174.900 0.005 0.000 0.977 96 G CA 0.440 45.542 45.100 0.003 0.000 0.652 96 G HN 0.569 nan 8.290 nan 0.000 0.531 97 K N -0.124 120.280 120.400 0.007 0.000 2.373 97 K HA 0.468 4.790 4.320 0.003 0.000 0.202 97 K C 1.671 178.276 176.600 0.008 0.000 1.025 97 K CA 0.478 56.770 56.287 0.009 0.000 1.115 97 K CB 0.438 32.946 32.500 0.014 0.000 0.858 97 K HN 1.220 nan 8.250 nan 0.000 0.525 98 G N 1.521 110.323 108.800 0.004 0.000 2.249 98 G HA2 -0.283 3.679 3.960 0.003 0.000 0.273 98 G HA3 -0.283 3.679 3.960 0.003 0.000 0.273 98 G C 0.571 175.473 174.900 0.002 0.000 1.036 98 G CA 0.280 45.380 45.100 0.000 0.000 0.824 98 G HN 0.309 nan 8.290 nan 0.000 0.504 99 L N -0.458 120.769 121.223 0.007 0.000 2.179 99 L HA 0.129 4.471 4.340 0.003 0.000 0.208 99 L C 3.016 179.888 176.870 0.003 0.000 1.096 99 L CA 1.321 56.169 54.840 0.014 0.000 0.779 99 L CB -0.491 41.584 42.059 0.026 0.000 0.922 99 L HN 0.371 nan 8.230 nan 0.000 0.443 100 G N -0.193 108.599 108.800 -0.014 0.000 2.418 100 G HA2 -0.194 3.767 3.960 0.003 0.000 0.217 100 G HA3 -0.194 3.767 3.960 0.003 0.000 0.217 100 G C 1.579 176.446 174.900 -0.054 0.000 1.158 100 G CA 0.880 45.956 45.100 -0.041 0.000 0.771 100 G HN 0.164 nan 8.290 nan 0.000 0.545 101 V N 0.521 120.409 119.914 -0.043 0.000 2.287 101 V HA -0.290 3.832 4.120 0.003 0.000 0.248 101 V C 2.886 178.966 176.094 -0.023 0.000 1.053 101 V CA 2.326 64.602 62.300 -0.041 0.000 1.027 101 V CB -0.726 31.084 31.823 -0.023 0.000 0.646 101 V HN 0.419 nan 8.190 nan 0.000 0.447 102 Q N -0.628 119.169 119.800 -0.006 0.000 2.084 102 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 102 Q C 2.328 178.337 176.000 0.015 0.000 0.978 102 Q CA 1.646 57.454 55.803 0.008 0.000 0.844 102 Q CB -0.239 28.509 28.738 0.018 0.000 0.898 102 Q HN 0.565 nan 8.270 nan 0.000 0.426 103 L N -0.113 121.119 121.223 0.015 0.000 1.994 103 L HA -0.220 4.122 4.340 0.003 0.000 0.208 103 L C 2.325 179.206 176.870 0.018 0.000 1.071 103 L CA 0.573 55.431 54.840 0.031 0.000 0.745 103 L CB -0.464 41.615 42.059 0.033 0.000 0.892 103 L HN 0.248 nan 8.230 nan 0.000 0.431 104 L N -0.223 120.987 121.223 -0.022 0.000 2.012 104 L HA -0.262 4.080 4.340 0.003 0.000 0.210 104 L C 2.640 179.502 176.870 -0.013 0.000 1.073 104 L CA 1.804 56.613 54.840 -0.052 0.000 0.748 104 L CB -0.733 41.242 42.059 -0.141 0.000 0.891 104 L HN 0.288 nan 8.230 nan 0.000 0.431 105 Q N -1.238 118.561 119.800 -0.002 0.000 2.030 105 Q HA -0.227 4.115 4.340 0.003 0.000 0.204 105 Q C 2.222 178.236 176.000 0.024 0.000 0.986 105 Q CA 1.863 57.673 55.803 0.011 0.000 0.843 105 Q CB -0.415 28.329 28.738 0.009 0.000 0.904 105 Q HN 0.644 nan 8.270 nan 0.000 0.420 106 A N 0.620 123.459 122.820 0.031 0.000 1.933 106 A HA -0.178 4.144 4.320 0.003 0.000 0.218 106 A C 2.022 179.646 177.584 0.067 0.000 1.175 106 A CA 1.144 53.208 52.037 0.045 0.000 0.628 106 A CB -0.515 18.514 19.000 0.049 0.000 0.814 106 A HN 0.315 nan 8.150 nan 0.000 0.444 107 L N -0.309 120.960 121.223 0.077 0.000 2.109 107 L HA -0.010 4.332 4.340 0.003 0.000 0.207 107 L C 2.213 179.166 176.870 0.139 0.000 1.086 107 L CA 1.369 56.292 54.840 0.139 0.000 0.760 107 L CB -0.291 41.852 42.059 0.139 0.000 0.910 107 L HN 0.433 nan 8.230 nan 0.000 0.437 108 I N -0.783 119.820 120.570 0.056 0.000 2.252 108 I HA -0.267 3.905 4.170 0.003 0.000 0.245 108 I C 2.191 178.320 176.117 0.021 0.000 1.102 108 I CA 1.255 62.564 61.300 0.015 0.000 1.385 108 I CB -0.349 37.649 38.000 -0.002 0.000 1.064 108 I HN 0.304 nan 8.210 nan 0.000 0.414 109 E N 0.343 120.563 120.200 0.034 0.000 2.204 109 E HA -0.168 4.184 4.350 0.003 0.000 0.194 109 E C 2.263 178.898 176.600 0.058 0.000 0.989 109 E CA 0.560 56.980 56.400 0.033 0.000 0.824 109 E CB 0.024 29.743 29.700 0.030 0.000 0.756 109 E HN 0.339 nan 8.360 nan 0.000 0.477 110 R N 0.557 121.115 120.500 0.098 0.000 2.062 110 R HA 0.023 4.365 4.340 0.003 0.000 0.229 110 R C 2.268 178.676 176.300 0.180 0.000 1.128 110 R CA 1.174 57.360 56.100 0.143 0.000 0.960 110 R CB -0.783 29.628 30.300 0.185 0.000 0.855 110 R HN 0.145 nan 8.270 nan 0.000 0.432 111 A N 1.069 123.996 122.820 0.178 0.000 1.933 111 A HA -0.177 4.145 4.320 0.003 0.000 0.218 111 A C 2.295 179.886 177.584 0.012 0.000 1.175 111 A CA 1.518 53.575 52.037 0.034 0.000 0.628 111 A CB -0.423 18.445 19.000 -0.221 0.000 0.814 111 A HN 0.233 nan 8.150 nan 0.000 0.444 112 R N -0.500 120.007 120.500 0.012 0.000 2.062 112 R HA -0.051 4.291 4.340 0.003 0.000 0.231 112 R C 2.223 178.541 176.300 0.030 0.000 1.136 112 R CA 1.318 57.421 56.100 0.005 0.000 0.948 112 R CB -0.385 29.911 30.300 -0.007 0.000 0.845 112 R HN 0.421 nan 8.270 nan 0.000 0.430 113 A N 0.197 123.043 122.820 0.044 0.000 2.172 113 A HA -0.154 4.168 4.320 0.003 0.000 0.216 113 A C 1.804 179.423 177.584 0.059 0.000 1.154 113 A CA 0.995 53.059 52.037 0.046 0.000 0.701 113 A CB -0.277 18.752 19.000 0.048 0.000 0.789 113 A HN 0.507 nan 8.150 nan 0.000 0.465 114 Q N -1.250 118.597 119.800 0.079 0.000 2.360 114 Q HA 0.273 4.615 4.340 0.003 0.000 0.202 114 Q C 0.955 177.004 176.000 0.083 0.000 0.915 114 Q CA 0.522 56.385 55.803 0.099 0.000 0.943 114 Q CB -0.050 28.787 28.738 0.165 0.000 1.064 114 Q HN 0.811 nan 8.270 nan 0.000 0.511 115 G N 0.890 109.726 108.800 0.060 0.000 2.136 115 G HA2 -0.249 3.713 3.960 0.003 0.000 0.242 115 G HA3 -0.249 3.713 3.960 0.003 0.000 0.242 115 G C -0.123 174.813 174.900 0.059 0.000 0.989 115 G CA 0.133 45.265 45.100 0.053 0.000 0.682 115 G HN 0.296 nan 8.290 nan 0.000 0.522 116 L N -0.987 120.266 121.223 0.049 0.000 2.439 116 L HA 0.567 4.909 4.340 0.003 0.000 0.261 116 L C 1.582 178.495 176.870 0.072 0.000 1.153 116 L CA -0.690 54.175 54.840 0.041 0.000 0.808 116 L CB 0.946 42.979 42.059 -0.044 0.000 1.126 116 L HN 0.224 nan 8.230 nan 0.000 0.460 117 H N 0.532 119.576 119.070 -0.043 0.000 2.422 117 H HA 0.318 4.875 4.556 0.003 0.000 0.303 117 H C -0.440 174.839 175.328 -0.082 0.000 1.033 117 H CA 0.401 56.418 56.048 -0.051 0.000 1.335 117 H CB 0.738 30.483 29.762 -0.028 0.000 1.458 117 H HN 0.212 nan 8.280 nan 0.000 0.556 118 V N 1.501 121.355 119.914 -0.100 0.000 2.789 118 V HA 0.334 4.456 4.120 0.003 0.000 0.311 118 V C -0.664 175.335 176.094 -0.159 0.000 1.073 118 V CA -0.743 61.440 62.300 -0.195 0.000 0.921 118 V CB 2.184 33.900 31.823 -0.179 0.000 1.009 118 V HN 0.199 nan 8.190 nan 0.000 0.426 119 M N 3.627 123.143 119.600 -0.140 0.000 2.125 119 M HA 0.568 5.050 4.480 0.003 0.000 0.321 119 M C -1.170 175.207 176.300 0.129 0.000 0.983 119 M CA -0.582 54.710 55.300 -0.013 0.000 0.934 119 M CB 1.945 34.572 32.600 0.045 0.000 1.542 119 M HN 0.431 nan 8.290 nan 0.000 0.424 120 V N 2.634 122.562 119.914 0.024 0.000 2.532 120 V HA 0.819 4.941 4.120 0.003 0.000 0.295 120 V C -0.117 176.023 176.094 0.077 0.000 1.041 120 V CA -0.685 61.572 62.300 -0.071 0.000 0.926 120 V CB 1.669 33.118 31.823 -0.624 0.000 0.992 120 V HN 0.898 nan 8.190 nan 0.000 0.457 121 A N 3.380 126.217 122.820 0.029 0.000 2.343 121 A HA 0.901 5.223 4.320 0.003 0.000 0.316 121 A C -0.231 177.301 177.584 -0.086 0.000 1.104 121 A CA -0.457 51.457 52.037 -0.205 0.000 0.768 121 A CB 1.506 20.221 19.000 -0.474 0.000 1.213 121 A HN 1.286 nan 8.150 nan 0.000 0.456 122 A N 2.928 125.680 122.820 -0.114 0.000 2.258 122 A HA 0.722 5.043 4.320 0.003 0.000 0.316 122 A C -0.560 176.955 177.584 -0.115 0.000 1.279 122 A CA -0.273 51.635 52.037 -0.214 0.000 0.876 122 A CB -0.057 18.798 19.000 -0.242 0.000 1.170 122 A HN 0.729 nan 8.150 nan 0.000 0.520 123 I N 1.503 121.998 120.570 -0.125 0.000 2.509 123 I HA 0.284 4.455 4.170 0.003 0.000 0.293 123 I C 0.294 176.493 176.117 0.137 0.000 1.020 123 I CA -0.734 60.567 61.300 0.002 0.000 1.088 123 I CB 1.993 39.920 38.000 -0.120 0.000 1.267 123 I HN 0.643 nan 8.210 nan 0.000 0.430 124 E N 3.868 124.225 120.200 0.262 0.000 2.415 124 E HA 0.033 4.385 4.350 0.003 0.000 0.260 124 E C 0.640 177.303 176.600 0.105 0.000 1.016 124 E CA 0.232 56.793 56.400 0.268 0.000 0.924 124 E CB 0.952 30.648 29.700 -0.005 0.000 0.961 124 E HN 0.674 nan 8.360 nan 0.000 0.459 125 S N 3.252 119.012 115.700 0.100 0.000 2.423 125 S HA -0.197 4.274 4.470 0.003 0.000 0.238 125 S C 1.541 176.162 174.600 0.034 0.000 1.028 125 S CA 1.326 59.554 58.200 0.047 0.000 1.000 125 S CB -0.034 63.193 63.200 0.045 0.000 0.797 125 S HN 0.735 nan 8.310 nan 0.000 0.487 126 G N 1.231 110.053 108.800 0.037 0.000 2.572 126 G HA2 -0.112 3.850 3.960 0.003 0.000 0.216 126 G HA3 -0.112 3.850 3.960 0.003 0.000 0.216 126 G C 0.673 175.576 174.900 0.006 0.000 1.133 126 G CA -0.091 45.021 45.100 0.020 0.000 0.791 126 G HN 0.437 nan 8.290 nan 0.000 0.538 127 N N 1.388 120.089 118.700 0.001 0.000 2.819 127 N HA 0.331 5.072 4.740 0.003 0.000 0.284 127 N C 1.546 177.055 175.510 -0.001 0.000 1.196 127 N CA 0.285 53.330 53.050 -0.009 0.000 1.114 127 N CB 0.581 39.055 38.487 -0.021 0.000 1.437 127 N HN 0.093 nan 8.380 nan 0.000 0.518 128 A N 2.800 125.622 122.820 0.003 0.000 1.972 128 A HA -0.075 4.247 4.320 0.003 0.000 0.219 128 A C 2.155 179.747 177.584 0.013 0.000 1.169 128 A CA 1.619 53.661 52.037 0.009 0.000 0.635 128 A CB -0.642 18.363 19.000 0.008 0.000 0.810 128 A HN 0.613 nan 8.150 nan 0.000 0.446 129 A N -0.846 121.978 122.820 0.008 0.000 1.933 129 A HA -0.095 4.227 4.320 0.003 0.000 0.218 129 A C 2.471 180.068 177.584 0.022 0.000 1.175 129 A CA 2.127 54.170 52.037 0.010 0.000 0.628 129 A CB -0.825 18.175 19.000 0.001 0.000 0.814 129 A HN 0.556 nan 8.150 nan 0.000 0.444 130 S N -0.605 115.110 115.700 0.025 0.000 2.371 130 S HA -0.048 4.424 4.470 0.003 0.000 0.224 130 S C 1.892 176.569 174.600 0.128 0.000 1.029 130 S CA 1.148 59.387 58.200 0.065 0.000 0.978 130 S CB -0.470 62.743 63.200 0.021 0.000 0.833 130 S HN 0.485 nan 8.310 nan 0.000 0.466 131 I N 1.260 121.861 120.570 0.052 0.000 2.315 131 I HA -0.072 4.100 4.170 0.003 0.000 0.248 131 I C 2.642 178.812 176.117 0.088 0.000 1.117 131 I CA 1.128 62.456 61.300 0.046 0.000 1.404 131 I CB -0.730 37.280 38.000 0.017 0.000 1.071 131 I HN 0.442 nan 8.210 nan 0.000 0.419 132 G N 1.043 109.881 108.800 0.063 0.000 2.402 132 G HA2 -0.252 3.710 3.960 0.003 0.000 0.216 132 G HA3 -0.252 3.710 3.960 0.003 0.000 0.216 132 G C 1.675 176.608 174.900 0.055 0.000 1.162 132 G CA 0.572 45.704 45.100 0.054 0.000 0.777 132 G HN 0.299 nan 8.290 nan 0.000 0.539 133 L N -0.183 121.065 121.223 0.042 0.000 2.042 133 L HA -0.085 4.257 4.340 0.003 0.000 0.210 133 L C 2.539 179.378 176.870 -0.052 0.000 1.076 133 L CA 1.983 56.812 54.840 -0.019 0.000 0.749 133 L CB -0.589 41.431 42.059 -0.065 0.000 0.893 133 L HN 0.297 nan 8.230 nan 0.000 0.432 134 H N -0.883 118.162 119.070 -0.043 0.000 2.428 134 H HA 0.007 4.565 4.556 0.003 0.000 0.296 134 H C 2.149 177.583 175.328 0.176 0.000 1.062 134 H CA 0.958 56.978 56.048 -0.047 0.000 1.350 134 H CB 0.239 29.857 29.762 -0.240 0.000 1.403 134 H HN 0.290 nan 8.280 nan 0.000 0.533 135 R N 1.126 121.757 120.500 0.217 0.000 2.073 135 R HA -0.007 4.335 4.340 0.003 0.000 0.229 135 R C 2.131 178.507 176.300 0.127 0.000 1.120 135 R CA 0.551 56.754 56.100 0.171 0.000 0.967 135 R CB -0.324 30.041 30.300 0.108 0.000 0.862 135 R HN 0.332 nan 8.270 nan 0.000 0.436 136 R N 0.349 120.903 120.500 0.090 0.000 2.357 136 R HA -0.005 4.337 4.340 0.003 0.000 0.202 136 R C 1.168 177.505 176.300 0.062 0.000 1.047 136 R CA 0.565 56.699 56.100 0.057 0.000 1.034 136 R CB -0.025 30.295 30.300 0.032 0.000 0.875 136 R HN 0.121 nan 8.270 nan 0.000 0.473 137 L N -0.916 120.376 121.223 0.116 0.000 3.014 137 L HA 0.256 4.598 4.340 0.003 0.000 0.263 137 L C 0.823 177.758 176.870 0.107 0.000 1.207 137 L CA 0.051 54.965 54.840 0.123 0.000 1.017 137 L CB 1.201 43.353 42.059 0.156 0.000 1.360 137 L HN 0.345 nan 8.230 nan 0.000 0.560 138 G N -0.736 108.111 108.800 0.079 0.000 2.176 138 G HA2 -0.288 3.674 3.960 0.003 0.000 0.232 138 G HA3 -0.288 3.674 3.960 0.003 0.000 0.232 138 G C 0.193 175.026 174.900 -0.112 0.000 0.986 138 G CA -0.477 44.593 45.100 -0.049 0.000 0.643 138 G HN 0.138 nan 8.290 nan 0.000 0.522 139 F N 1.500 121.465 119.950 0.025 0.000 2.418 139 F HA 0.584 5.113 4.527 0.003 0.000 0.341 139 F C 1.020 176.835 175.800 0.026 0.000 1.120 139 F CA 0.093 58.119 58.000 0.042 0.000 1.232 139 F CB 0.770 39.851 39.000 0.135 0.000 1.175 139 F HN 0.084 nan 8.300 nan 0.000 0.569 140 E N 2.196 122.483 120.200 0.146 0.000 2.277 140 E HA 0.400 4.751 4.350 0.003 0.000 0.266 140 E C -0.972 175.684 176.600 0.095 0.000 0.901 140 E CA -1.011 55.440 56.400 0.085 0.000 0.782 140 E CB 2.005 31.715 29.700 0.017 0.000 1.228 140 E HN 0.247 nan 8.360 nan 0.000 0.424 141 I N 2.412 123.025 120.570 0.073 0.000 2.533 141 I HA -0.028 4.143 4.170 0.003 0.000 0.284 141 I C 1.055 177.206 176.117 0.056 0.000 1.109 141 I CA 0.672 62.012 61.300 0.068 0.000 1.412 141 I CB 0.498 38.530 38.000 0.052 0.000 1.396 141 I HN 0.583 nan 8.210 nan 0.000 0.543 142 S N 3.084 118.826 115.700 0.070 0.000 2.733 142 S HA 0.440 4.912 4.470 0.003 0.000 0.247 142 S C 0.445 175.095 174.600 0.082 0.000 1.043 142 S CA -0.139 58.087 58.200 0.044 0.000 1.066 142 S CB 0.890 64.083 63.200 -0.013 0.000 1.045 142 S HN 0.823 nan 8.310 nan 0.000 0.586 143 G N 0.611 109.500 108.800 0.149 0.000 2.755 143 G HA2 0.539 4.500 3.960 0.003 0.000 0.297 143 G HA3 0.539 4.500 3.960 0.003 0.000 0.297 143 G C -2.198 172.788 174.900 0.143 0.000 1.441 143 G CA -0.537 44.684 45.100 0.203 0.000 0.964 143 G HN 0.119 nan 8.290 nan 0.000 0.540 144 Q N 1.277 121.133 119.800 0.093 0.000 2.444 144 Q HA 0.599 4.940 4.340 0.003 0.000 0.251 144 Q C -1.027 174.986 176.000 0.022 0.000 0.939 144 Q CA -0.249 55.577 55.803 0.038 0.000 0.740 144 Q CB 1.142 29.898 28.738 0.030 0.000 1.308 144 Q HN 0.556 nan 8.270 nan 0.000 0.461 145 M N 5.879 125.473 119.600 -0.010 0.000 2.125 145 M HA 0.497 4.979 4.480 0.003 0.000 0.321 145 M C -2.306 173.967 176.300 -0.044 0.000 0.983 145 M CA -1.852 53.432 55.300 -0.026 0.000 0.934 145 M CB 2.087 34.667 32.600 -0.032 0.000 1.542 145 M HN 0.340 nan 8.290 nan 0.000 0.424 146 P HA 0.098 nan 4.420 nan 0.000 0.281 146 P C -0.852 176.382 177.300 -0.109 0.000 1.252 146 P CA 0.205 63.274 63.100 -0.052 0.000 0.778 146 P CB 0.781 32.451 31.700 -0.051 0.000 0.895 147 Q N 0.488 120.238 119.800 -0.082 0.000 2.457 147 Q HA -0.165 4.177 4.340 0.003 0.000 0.283 147 Q C 0.828 176.703 176.000 -0.208 0.000 1.234 147 Q CA 0.697 56.395 55.803 -0.176 0.000 0.877 147 Q CB -2.487 25.916 28.738 -0.558 0.000 1.250 147 Q HN 0.529 nan 8.270 nan 0.000 0.481 148 V N -4.359 115.501 119.914 -0.090 0.000 3.506 148 V HA 0.363 4.485 4.120 0.003 0.000 0.263 148 V C 0.937 177.023 176.094 -0.013 0.000 1.203 148 V CA 1.128 63.370 62.300 -0.096 0.000 1.133 148 V CB 0.777 32.523 31.823 -0.128 0.000 0.802 148 V HN 0.377 nan 8.190 nan 0.000 0.459 149 G N 0.402 109.271 108.800 0.115 0.000 2.816 149 G HA2 0.728 4.690 3.960 0.003 0.000 0.288 149 G HA3 0.728 4.690 3.960 0.003 0.000 0.288 149 G C -1.336 173.836 174.900 0.453 0.000 1.334 149 G CA -0.499 44.762 45.100 0.268 0.000 0.978 149 G HN 0.657 nan 8.290 nan 0.000 0.493 150 Q N -1.169 118.863 119.800 0.387 0.000 2.472 150 Q HA 0.729 5.070 4.340 0.003 0.000 0.281 150 Q C -1.538 174.505 176.000 0.073 0.000 0.997 150 Q CA -1.129 54.815 55.803 0.235 0.000 0.828 150 Q CB 2.550 31.370 28.738 0.135 0.000 1.443 150 Q HN 0.569 nan 8.270 nan 0.000 0.390 151 K N 1.104 121.477 120.400 -0.045 0.000 2.639 151 K HA 0.357 4.679 4.320 0.003 0.000 0.279 151 K C -1.370 175.137 176.600 -0.154 0.000 0.976 151 K CA -0.587 55.548 56.287 -0.254 0.000 0.861 151 K CB 1.028 33.248 32.500 -0.467 0.000 1.436 151 K HN 0.594 nan 8.250 nan 0.000 0.400 152 F N 1.254 121.157 119.950 -0.078 0.000 3.084 152 F HA -0.223 4.305 4.527 0.003 0.000 0.286 152 F C 1.024 176.769 175.800 -0.092 0.000 0.855 152 F CA 1.830 59.782 58.000 -0.081 0.000 1.091 152 F CB -1.903 37.048 39.000 -0.082 0.000 1.177 152 F HN 0.974 nan 8.300 nan 0.000 0.542 153 G N -0.159 108.641 108.800 -0.001 0.000 2.159 153 G HA2 -0.310 3.652 3.960 0.003 0.000 0.256 153 G HA3 -0.310 3.652 3.960 0.003 0.000 0.256 153 G C 0.267 175.077 174.900 -0.150 0.000 0.977 153 G CA 0.296 45.349 45.100 -0.079 0.000 0.652 153 G HN 0.939 nan 8.290 nan 0.000 0.531 154 R N -1.533 118.900 120.500 -0.112 0.000 2.837 154 R HA 0.633 4.975 4.340 0.003 0.000 0.271 154 R C -0.340 175.920 176.300 -0.066 0.000 0.993 154 R CA -1.452 54.562 56.100 -0.145 0.000 0.931 154 R CB 0.996 31.290 30.300 -0.010 0.000 1.206 154 R HN 0.139 nan 8.270 nan 0.000 0.474 155 W N 1.851 123.186 121.300 0.057 0.000 2.181 155 W HA 0.301 4.963 4.660 0.003 0.000 0.335 155 W C -0.155 176.416 176.519 0.087 0.000 1.310 155 W CA -0.610 56.774 57.345 0.065 0.000 1.226 155 W CB 0.627 30.117 29.460 0.049 0.000 1.155 155 W HN 0.166 nan 8.180 nan 0.000 0.565 156 L N 3.279 124.760 121.223 0.429 0.000 2.362 156 L HA 0.369 4.711 4.340 0.003 0.000 0.271 156 L C -0.521 176.523 176.870 0.290 0.000 1.002 156 L CA -1.153 53.889 54.840 0.338 0.000 0.818 156 L CB 1.575 43.878 42.059 0.407 0.000 1.298 156 L HN 0.262 nan 8.230 nan 0.000 0.420 157 D N 2.164 122.694 120.400 0.217 0.000 2.193 157 D HA 0.522 5.164 4.640 0.003 0.000 0.249 157 D C -0.759 175.618 176.300 0.129 0.000 1.034 157 D CA -0.246 53.825 54.000 0.118 0.000 0.902 157 D CB 2.504 43.349 40.800 0.075 0.000 1.182 157 D HN 0.063 nan 8.370 nan 0.000 0.436 158 L N 1.032 122.237 121.223 -0.030 0.000 2.329 158 L HA 0.500 4.842 4.340 0.003 0.000 0.279 158 L C -0.609 176.149 176.870 -0.186 0.000 1.014 158 L CA -0.086 54.654 54.840 -0.166 0.000 0.814 158 L CB 2.024 43.791 42.059 -0.486 0.000 1.257 158 L HN 0.217 nan 8.230 nan 0.000 0.424 159 T N 5.107 119.550 114.554 -0.185 0.000 2.809 159 T HA 0.491 4.843 4.350 0.003 0.000 0.284 159 T C -0.645 173.944 174.700 -0.184 0.000 0.992 159 T CA 0.014 62.040 62.100 -0.124 0.000 0.957 159 T CB 0.305 69.145 68.868 -0.046 0.000 0.942 159 T HN 0.296 nan 8.240 nan 0.000 0.439 160 F N 3.109 123.034 119.950 -0.042 0.000 2.404 160 F HA 0.622 5.151 4.527 0.003 0.000 0.339 160 F C 0.535 176.297 175.800 -0.063 0.000 1.105 160 F CA -0.847 57.112 58.000 -0.067 0.000 1.087 160 F CB 1.213 40.182 39.000 -0.052 0.000 1.143 160 F HN 0.189 nan 8.300 nan 0.000 0.491 161 M N 4.128 123.826 119.600 0.163 0.000 2.386 161 M HA 0.339 4.821 4.480 0.003 0.000 0.293 161 M C -1.071 175.368 176.300 0.230 0.000 1.120 161 M CA -0.657 54.727 55.300 0.142 0.000 0.909 161 M CB 2.714 35.350 32.600 0.059 0.000 1.661 161 M HN 0.605 nan 8.290 nan 0.000 0.452 162 Q N 2.343 122.272 119.800 0.215 0.000 2.484 162 Q HA 0.885 5.227 4.340 0.003 0.000 0.285 162 Q C -1.926 174.017 176.000 -0.094 0.000 1.097 162 Q CA -1.209 54.673 55.803 0.131 0.000 0.802 162 Q CB 3.061 31.738 28.738 -0.103 0.000 1.444 162 Q HN 0.644 nan 8.270 nan 0.000 0.429 163 L N 2.046 123.052 121.223 -0.362 0.000 2.441 163 L HA 0.438 4.780 4.340 0.003 0.000 0.270 163 L C -1.564 175.046 176.870 -0.434 0.000 0.973 163 L CA -0.372 54.070 54.840 -0.663 0.000 0.842 163 L CB 1.940 43.138 42.059 -1.435 0.000 1.239 163 L HN 0.818 nan 8.230 nan 0.000 0.406 164 N N 4.942 123.421 118.700 -0.369 0.000 2.431 164 N HA 0.129 4.871 4.740 0.003 0.000 0.265 164 N C 0.700 176.004 175.510 -0.345 0.000 1.184 164 N CA 0.150 52.959 53.050 -0.402 0.000 0.943 164 N CB 0.915 39.195 38.487 -0.345 0.000 1.080 164 N HN 0.858 nan 8.380 nan 0.000 0.477 165 L N 1.680 122.704 121.223 -0.332 0.000 2.395 165 L HA 0.071 4.413 4.340 0.003 0.000 0.218 165 L C 0.200 176.996 176.870 -0.124 0.000 1.130 165 L CA 0.636 55.354 54.840 -0.204 0.000 0.826 165 L CB -0.034 41.934 42.059 -0.153 0.000 0.941 165 L HN 0.495 nan 8.230 nan 0.000 0.451 166 D N -1.103 119.229 120.400 -0.113 0.000 2.634 166 D HA 0.086 4.728 4.640 0.003 0.000 0.236 166 D C -1.985 174.343 176.300 0.047 0.000 1.323 166 D CA -0.970 53.025 54.000 -0.009 0.000 0.884 166 D CB 1.018 41.850 40.800 0.054 0.000 1.496 166 D HN -0.204 nan 8.370 nan 0.000 0.525 167 P HA -0.083 nan 4.420 nan 0.000 0.230 167 P C 1.183 178.506 177.300 0.038 0.000 1.158 167 P CA 0.753 63.864 63.100 0.018 0.000 0.769 167 P CB 0.007 31.685 31.700 -0.037 0.000 0.807 168 T N -3.235 111.335 114.554 0.027 0.000 3.085 168 T HA -0.049 4.303 4.350 0.003 0.000 0.263 168 T C 1.130 175.843 174.700 0.021 0.000 1.127 168 T CA 0.022 62.131 62.100 0.016 0.000 1.103 168 T CB -0.468 68.403 68.868 0.006 0.000 0.921 168 T HN 0.029 nan 8.240 nan 0.000 0.510 169 R N 1.884 122.409 120.500 0.043 0.000 2.205 169 R HA 0.318 4.660 4.340 0.003 0.000 0.342 169 R C 1.191 177.489 176.300 -0.003 0.000 1.058 169 R CA 0.125 56.232 56.100 0.012 0.000 0.904 169 R CB 0.506 30.807 30.300 0.003 0.000 1.089 169 R HN 0.410 nan 8.270 nan 0.000 0.471 170 S N 2.310 118.001 115.700 -0.016 0.000 2.489 170 S HA 0.119 4.591 4.470 0.003 0.000 0.228 170 S C 0.590 175.161 174.600 -0.049 0.000 0.995 170 S CA 0.201 58.389 58.200 -0.020 0.000 0.934 170 S CB 0.441 63.633 63.200 -0.014 0.000 0.771 170 S HN 0.557 nan 8.310 nan 0.000 0.522 171 A N 2.069 124.848 122.820 -0.070 0.000 2.515 171 A HA 0.764 5.086 4.320 0.003 0.000 0.298 171 A C -2.647 174.867 177.584 -0.116 0.000 1.059 171 A CA -1.743 50.243 52.037 -0.085 0.000 0.698 171 A CB 0.761 19.727 19.000 -0.055 0.000 1.289 171 A HN 0.251 nan 8.150 nan 0.000 0.404 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.019 63.100 -0.134 0.000 0.800 172 P CB 0.000 31.625 31.700 -0.126 0.000 0.726