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 1lk7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVEEMKKIA AKEALKFIED DMVIGLGTGS TTAYFIKLLG EKLKRGEISD DATA SEQUENCE IVGVPTSYQA KLLAIEHDIP IASLDQVDAI DVAVDGADEV DPNLNLIKGR DATA SEQUENCE GAALTMEKII EYRAGTFIVL VDERKLVDYL CQKMPVPIEV IPQAWKAIIE DATA SEQUENCE ELSIFNAKAE LRMGVNKDGP VITDNGNFII DAKFPRIDDP LDMEIELNTI DATA SEQUENCE PGVIENGIFA DIADIVIVGT REGVKKLER 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 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 N N 3.731 122.421 118.700 -0.016 0.000 2.381 2 N HA 0.311 5.051 4.740 0.000 0.000 0.254 2 N C 0.664 176.166 175.510 -0.014 0.000 1.264 2 N CA -0.057 52.987 53.050 -0.010 0.000 0.942 2 N CB 0.302 38.785 38.487 -0.006 0.000 1.190 2 N HN 0.510 nan 8.380 nan 0.000 0.495 3 V N 0.275 120.188 119.914 -0.003 0.000 2.222 3 V HA -0.313 3.807 4.120 0.000 0.000 0.252 3 V C 2.300 178.392 176.094 -0.003 0.000 1.060 3 V CA 2.303 64.605 62.300 0.003 0.000 1.027 3 V CB -0.864 30.971 31.823 0.020 0.000 0.644 3 V HN 0.657 nan 8.190 nan 0.000 0.448 4 E N 0.541 120.744 120.200 0.005 0.000 2.033 4 E HA -0.261 4.089 4.350 0.000 0.000 0.199 4 E C 2.538 179.041 176.600 -0.161 0.000 1.011 4 E CA 2.095 58.481 56.400 -0.022 0.000 0.815 4 E CB -0.862 28.861 29.700 0.040 0.000 0.755 4 E HN 0.817 nan 8.360 nan 0.000 0.451 5 E N 1.133 121.252 120.200 -0.135 0.000 2.130 5 E HA -0.206 4.144 4.350 0.000 0.000 0.196 5 E C 2.000 178.533 176.600 -0.111 0.000 0.998 5 E CA 1.870 58.183 56.400 -0.145 0.000 0.806 5 E CB -0.760 28.887 29.700 -0.089 0.000 0.738 5 E HN 0.277 nan 8.360 nan 0.000 0.459 6 M N -0.185 119.373 119.600 -0.070 0.000 2.073 6 M HA -0.186 4.294 4.480 0.000 0.000 0.258 6 M C 2.469 178.736 176.300 -0.056 0.000 1.070 6 M CA 2.439 57.710 55.300 -0.048 0.000 1.103 6 M CB -0.121 32.462 32.600 -0.028 0.000 1.321 6 M HN 0.245 nan 8.290 nan 0.000 0.405 7 K N -0.337 120.026 120.400 -0.061 0.000 2.032 7 K HA -0.222 4.098 4.320 0.000 0.000 0.209 7 K C 2.057 178.589 176.600 -0.114 0.000 1.048 7 K CA 1.482 57.751 56.287 -0.031 0.000 0.927 7 K CB -0.274 32.273 32.500 0.080 0.000 0.712 7 K HN 0.057 nan 8.250 nan 0.000 0.441 8 K N 1.179 121.381 120.400 -0.330 0.000 2.057 8 K HA -0.105 4.215 4.320 0.000 0.000 0.207 8 K C 1.922 178.447 176.600 -0.125 0.000 1.049 8 K CA 1.035 57.105 56.287 -0.363 0.000 0.931 8 K CB -0.127 32.088 32.500 -0.475 0.000 0.714 8 K HN -0.009 nan 8.250 nan 0.000 0.440 9 I N 0.971 121.486 120.570 -0.091 0.000 2.142 9 I HA -0.226 3.944 4.170 0.000 0.000 0.240 9 I C 2.268 178.388 176.117 0.004 0.000 1.078 9 I CA 1.687 62.966 61.300 -0.034 0.000 1.343 9 I CB -1.512 36.469 38.000 -0.031 0.000 1.046 9 I HN 0.272 nan 8.210 nan 0.000 0.405 10 A N 0.748 123.570 122.820 0.002 0.000 1.917 10 A HA -0.208 4.112 4.320 0.000 0.000 0.219 10 A C 2.530 180.153 177.584 0.065 0.000 1.182 10 A CA 2.388 54.438 52.037 0.022 0.000 0.633 10 A CB -0.838 18.162 19.000 0.000 0.000 0.819 10 A HN 0.461 nan 8.150 nan 0.000 0.448 11 A N -0.605 122.270 122.820 0.092 0.000 1.897 11 A HA -0.082 4.238 4.320 0.000 0.000 0.215 11 A C 2.062 179.777 177.584 0.219 0.000 1.181 11 A CA 2.160 54.318 52.037 0.203 0.000 0.620 11 A CB -0.399 18.754 19.000 0.255 0.000 0.821 11 A HN 0.466 nan 8.150 nan 0.000 0.443 12 K N 0.127 120.598 120.400 0.118 0.000 2.032 12 K HA -0.213 4.107 4.320 0.000 0.000 0.209 12 K C 1.971 178.644 176.600 0.122 0.000 1.048 12 K CA 1.998 58.341 56.287 0.094 0.000 0.927 12 K CB -0.246 32.277 32.500 0.038 0.000 0.712 12 K HN 0.412 nan 8.250 nan 0.000 0.441 13 E N -0.083 120.187 120.200 0.117 0.000 2.085 13 E HA -0.125 4.225 4.350 0.000 0.000 0.194 13 E C 1.662 178.420 176.600 0.264 0.000 0.994 13 E CA 1.550 58.038 56.400 0.147 0.000 0.801 13 E CB -0.426 29.353 29.700 0.132 0.000 0.743 13 E HN 0.372 nan 8.360 nan 0.000 0.453 14 A N 0.515 123.500 122.820 0.275 0.000 1.940 14 A HA -0.159 4.161 4.320 0.000 0.000 0.219 14 A C 2.275 180.150 177.584 0.485 0.000 1.176 14 A CA 1.336 53.575 52.037 0.336 0.000 0.631 14 A CB -0.781 18.280 19.000 0.101 0.000 0.814 14 A HN 0.383 nan 8.150 nan 0.000 0.446 15 L N -1.108 120.369 121.223 0.424 0.000 2.261 15 L HA -0.194 4.146 4.340 0.000 0.000 0.216 15 L C 2.204 179.199 176.870 0.208 0.000 1.114 15 L CA 1.386 56.424 54.840 0.331 0.000 0.777 15 L CB -0.267 41.883 42.059 0.152 0.000 0.910 15 L HN 0.390 nan 8.230 nan 0.000 0.440 16 K N -0.861 119.623 120.400 0.139 0.000 2.365 16 K HA -0.086 4.234 4.320 0.000 0.000 0.199 16 K C 1.328 177.807 176.600 -0.201 0.000 1.045 16 K CA 0.940 57.179 56.287 -0.081 0.000 0.962 16 K CB 0.032 32.399 32.500 -0.222 0.000 0.759 16 K HN 0.166 nan 8.250 nan 0.000 0.469 17 F N 0.482 120.476 119.950 0.073 0.000 2.797 17 F HA 0.108 4.635 4.527 0.000 0.000 0.302 17 F C 0.430 176.276 175.800 0.076 0.000 1.130 17 F CA -0.118 57.918 58.000 0.060 0.000 1.387 17 F CB 0.266 39.293 39.000 0.045 0.000 1.107 17 F HN -0.151 nan 8.300 nan 0.000 0.577 18 I N 1.175 121.883 120.570 0.229 0.000 2.353 18 I HA 0.255 4.425 4.170 0.000 0.000 0.293 18 I C 0.180 176.358 176.117 0.102 0.000 0.992 18 I CA -0.758 60.653 61.300 0.185 0.000 1.268 18 I CB 0.658 38.785 38.000 0.213 0.000 1.387 18 I HN 0.008 nan 8.210 nan 0.000 0.478 19 E N 3.354 123.605 120.200 0.085 0.000 2.339 19 E HA 0.341 4.691 4.350 0.000 0.000 0.262 19 E C -1.030 175.598 176.600 0.046 0.000 0.934 19 E CA -0.885 55.546 56.400 0.052 0.000 0.802 19 E CB 1.414 31.140 29.700 0.045 0.000 1.275 19 E HN 0.362 nan 8.360 nan 0.000 0.427 20 D N 1.315 121.733 120.400 0.031 0.000 2.449 20 D HA 0.025 4.665 4.640 0.000 0.000 0.236 20 D C -0.103 176.214 176.300 0.029 0.000 1.149 20 D CA 0.838 54.854 54.000 0.026 0.000 0.878 20 D CB 0.241 41.052 40.800 0.018 0.000 1.198 20 D HN 0.329 nan 8.370 nan 0.000 0.446 21 D N -0.138 120.278 120.400 0.027 0.000 3.076 21 D HA -0.216 4.424 4.640 0.000 0.000 0.218 21 D C 0.127 176.446 176.300 0.032 0.000 1.156 21 D CA 0.692 54.707 54.000 0.026 0.000 0.921 21 D CB -1.203 39.609 40.800 0.021 0.000 1.113 21 D HN 0.434 nan 8.370 nan 0.000 0.418 22 M N 0.276 119.901 119.600 0.042 0.000 2.288 22 M HA 0.311 4.791 4.480 0.000 0.000 0.334 22 M C 0.415 176.746 176.300 0.050 0.000 1.150 22 M CA -0.470 54.860 55.300 0.050 0.000 1.118 22 M CB 1.950 34.592 32.600 0.070 0.000 1.501 22 M HN -0.286 nan 8.290 nan 0.000 0.462 23 V N 4.207 124.149 119.914 0.046 0.000 2.370 23 V HA 0.375 4.495 4.120 0.000 0.000 0.279 23 V C -0.462 175.667 176.094 0.059 0.000 1.029 23 V CA -0.475 61.852 62.300 0.045 0.000 0.870 23 V CB 1.075 32.916 31.823 0.030 0.000 0.984 23 V HN 0.583 nan 8.190 nan 0.000 0.451 24 I N 3.981 124.596 120.570 0.076 0.000 2.389 24 I HA 0.510 4.680 4.170 0.000 0.000 0.288 24 I C 0.922 177.093 176.117 0.090 0.000 0.999 24 I CA -0.038 61.324 61.300 0.103 0.000 1.129 24 I CB 1.724 39.828 38.000 0.174 0.000 1.288 24 I HN 0.655 nan 8.210 nan 0.000 0.444 25 G N 7.112 115.948 108.800 0.060 0.000 2.334 25 G HA2 0.415 4.375 3.960 0.000 0.000 0.261 25 G HA3 0.415 4.375 3.960 0.000 0.000 0.261 25 G C -0.290 174.651 174.900 0.069 0.000 1.257 25 G CA -0.341 44.781 45.100 0.036 0.000 0.935 25 G HN 0.521 nan 8.290 nan 0.000 0.480 26 L N 3.607 124.877 121.223 0.079 0.000 2.264 26 L HA 0.394 4.734 4.340 0.000 0.000 0.287 26 L C 1.260 178.169 176.870 0.065 0.000 1.039 26 L CA -0.820 54.088 54.840 0.113 0.000 0.829 26 L CB 1.128 43.261 42.059 0.122 0.000 1.211 26 L HN 0.630 nan 8.230 nan 0.000 0.427 27 G N 2.210 111.043 108.800 0.056 0.000 2.653 27 G HA2 0.364 4.324 3.960 0.000 0.000 0.265 27 G HA3 0.364 4.324 3.960 0.000 0.000 0.265 27 G C -0.213 174.706 174.900 0.032 0.000 1.237 27 G CA -0.168 44.950 45.100 0.031 0.000 0.946 27 G HN 0.447 nan 8.290 nan 0.000 0.522 28 T N -0.617 113.944 114.554 0.012 0.000 2.895 28 T HA 0.709 5.059 4.350 0.000 0.000 0.283 28 T C 0.410 175.110 174.700 0.000 0.000 1.014 28 T CA 0.786 62.891 62.100 0.008 0.000 1.037 28 T CB 1.325 70.193 68.868 -0.001 0.000 1.006 28 T HN 1.841 nan 8.240 nan 0.000 0.468 29 G N 1.113 109.912 108.800 -0.001 0.000 2.479 29 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 29 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 29 G C 0.806 175.694 174.900 -0.019 0.000 1.295 29 G CA 0.106 45.201 45.100 -0.009 0.000 0.922 29 G HN 0.982 nan 8.290 nan 0.000 0.582 30 S N -1.303 114.384 115.700 -0.022 0.000 2.368 30 S HA -0.100 4.370 4.470 0.000 0.000 0.224 30 S C 2.246 176.838 174.600 -0.014 0.000 1.029 30 S CA 2.661 60.826 58.200 -0.058 0.000 0.988 30 S CB -0.642 62.549 63.200 -0.016 0.000 0.838 30 S HN 1.219 nan 8.310 nan 0.000 0.462 31 T N 2.046 116.649 114.554 0.082 0.000 2.737 31 T HA -0.055 4.295 4.350 0.000 0.000 0.265 31 T C 1.959 176.763 174.700 0.173 0.000 1.038 31 T CA 1.930 64.137 62.100 0.178 0.000 1.144 31 T CB -1.006 67.918 68.868 0.094 0.000 0.866 31 T HN 0.545 nan 8.240 nan 0.000 0.434 32 T N 1.768 116.376 114.554 0.091 0.000 2.995 32 T HA 0.129 4.479 4.350 0.000 0.000 0.269 32 T C 2.346 177.136 174.700 0.150 0.000 1.091 32 T CA 0.790 62.963 62.100 0.123 0.000 1.128 32 T CB -0.399 68.508 68.868 0.064 0.000 0.891 32 T HN 0.409 nan 8.240 nan 0.000 0.492 33 A N 0.481 123.314 122.820 0.022 0.000 1.933 33 A HA -0.097 4.223 4.320 0.000 0.000 0.218 33 A C 1.926 179.451 177.584 -0.099 0.000 1.175 33 A CA 1.293 53.282 52.037 -0.080 0.000 0.628 33 A CB -0.980 17.901 19.000 -0.199 0.000 0.814 33 A HN 0.615 nan 8.150 nan 0.000 0.444 34 Y N -1.838 118.486 120.300 0.040 0.000 2.224 34 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 34 Y C 2.188 178.113 175.900 0.042 0.000 1.146 34 Y CA 1.561 59.677 58.100 0.027 0.000 1.182 34 Y CB -0.419 38.069 38.460 0.046 0.000 0.983 34 Y HN 0.466 nan 8.280 nan 0.000 0.524 35 F N 0.455 120.472 119.950 0.113 0.000 2.102 35 F HA -0.217 4.310 4.527 0.000 0.000 0.298 35 F C 1.970 177.771 175.800 0.002 0.000 1.105 35 F CA 1.433 59.468 58.000 0.058 0.000 1.239 35 F CB -0.530 38.502 39.000 0.054 0.000 0.991 35 F HN -0.080 nan 8.300 nan 0.000 0.474 36 I N 0.434 120.978 120.570 -0.044 0.000 2.226 36 I HA -0.299 3.871 4.170 0.000 0.000 0.245 36 I C 2.274 178.179 176.117 -0.353 0.000 1.100 36 I CA 1.459 62.637 61.300 -0.204 0.000 1.374 36 I CB -0.548 37.416 38.000 -0.059 0.000 1.057 36 I HN 0.134 nan 8.210 nan 0.000 0.413 37 K N 0.744 120.924 120.400 -0.367 0.000 2.057 37 K HA -0.126 4.194 4.320 0.000 0.000 0.207 37 K C 2.103 178.562 176.600 -0.235 0.000 1.049 37 K CA 1.240 57.228 56.287 -0.497 0.000 0.931 37 K CB -0.149 32.168 32.500 -0.304 0.000 0.714 37 K HN 0.279 nan 8.250 nan 0.000 0.440 38 L N 0.501 121.622 121.223 -0.171 0.000 2.072 38 L HA -0.156 4.185 4.340 0.000 0.000 0.205 38 L C 2.379 179.139 176.870 -0.184 0.000 1.079 38 L CA 0.451 55.219 54.840 -0.119 0.000 0.752 38 L CB -0.319 41.699 42.059 -0.069 0.000 0.906 38 L HN 0.143 nan 8.230 nan 0.000 0.436 39 L N 0.134 121.143 121.223 -0.357 0.000 2.042 39 L HA -0.112 4.228 4.340 0.000 0.000 0.210 39 L C 2.335 179.102 176.870 -0.172 0.000 1.076 39 L CA 2.078 56.711 54.840 -0.345 0.000 0.749 39 L CB -0.908 40.798 42.059 -0.588 0.000 0.893 39 L HN 0.160 nan 8.230 nan 0.000 0.432 40 G N -1.447 107.266 108.800 -0.145 0.000 2.418 40 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 40 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 40 G C 1.450 176.365 174.900 0.025 0.000 1.158 40 G CA 0.743 45.834 45.100 -0.014 0.000 0.771 40 G HN 0.505 nan 8.290 nan 0.000 0.545 41 E N 0.040 120.248 120.200 0.013 0.000 2.051 41 E HA -0.116 4.234 4.350 0.000 0.000 0.192 41 E C 2.382 178.981 176.600 -0.001 0.000 0.991 41 E CA 1.019 57.433 56.400 0.023 0.000 0.799 41 E CB -0.105 29.608 29.700 0.021 0.000 0.748 41 E HN 0.391 nan 8.360 nan 0.000 0.449 42 K N 0.654 121.038 120.400 -0.026 0.000 2.103 42 K HA -0.191 4.129 4.320 0.000 0.000 0.207 42 K C 2.147 178.738 176.600 -0.015 0.000 1.048 42 K CA 0.853 57.126 56.287 -0.023 0.000 0.930 42 K CB -0.051 32.426 32.500 -0.038 0.000 0.716 42 K HN 0.011 nan 8.250 nan 0.000 0.444 43 L N 1.320 122.533 121.223 -0.017 0.000 2.131 43 L HA -0.070 4.270 4.340 0.000 0.000 0.206 43 L C 2.138 179.009 176.870 0.003 0.000 1.087 43 L CA 1.675 56.511 54.840 -0.006 0.000 0.767 43 L CB -0.392 41.663 42.059 -0.007 0.000 0.917 43 L HN 0.068 nan 8.230 nan 0.000 0.441 44 K N -0.407 119.998 120.400 0.008 0.000 2.057 44 K HA -0.153 4.167 4.320 0.000 0.000 0.207 44 K C 1.933 178.537 176.600 0.006 0.000 1.049 44 K CA 1.419 57.712 56.287 0.010 0.000 0.931 44 K CB -0.075 32.435 32.500 0.018 0.000 0.714 44 K HN 0.290 nan 8.250 nan 0.000 0.440 45 R N -0.808 119.695 120.500 0.005 0.000 2.313 45 R HA 0.060 4.400 4.340 0.000 0.000 0.199 45 R C 0.974 177.275 176.300 0.002 0.000 0.958 45 R CA 0.544 56.646 56.100 0.003 0.000 1.047 45 R CB 0.307 30.608 30.300 0.003 0.000 0.955 45 R HN 0.565 nan 8.270 nan 0.000 0.481 46 G N 1.227 110.028 108.800 0.001 0.000 2.179 46 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 46 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 46 G C 0.696 175.597 174.900 0.001 0.000 0.977 46 G CA 0.530 45.631 45.100 0.002 0.000 0.641 46 G HN 0.451 nan 8.290 nan 0.000 0.533 47 E N -0.691 119.509 120.200 -0.001 0.000 2.204 47 E HA 0.152 4.502 4.350 0.000 0.000 0.195 47 E C 1.203 177.803 176.600 -0.000 0.000 0.990 47 E CA 0.986 57.385 56.400 -0.002 0.000 0.821 47 E CB 0.393 30.090 29.700 -0.004 0.000 0.750 47 E HN 0.681 nan 8.360 nan 0.000 0.477 48 I N -0.159 120.411 120.570 -0.000 0.000 2.730 48 I HA 0.189 4.359 4.170 0.000 0.000 0.298 48 I C -1.128 174.992 176.117 0.005 0.000 1.089 48 I CA -0.603 60.699 61.300 0.004 0.000 1.041 48 I CB 1.933 39.935 38.000 0.004 0.000 1.235 48 I HN -0.098 nan 8.210 nan 0.000 0.423 49 S N 2.917 118.623 115.700 0.010 0.000 2.618 49 S HA 0.523 4.993 4.470 0.000 0.000 0.277 49 S C -0.971 173.637 174.600 0.014 0.000 1.138 49 S CA -0.536 57.670 58.200 0.010 0.000 0.844 49 S CB 1.933 65.138 63.200 0.009 0.000 1.127 49 S HN 0.752 nan 8.310 nan 0.000 0.474 50 D N 0.174 120.582 120.400 0.014 0.000 2.723 50 D HA -0.135 4.505 4.640 0.000 0.000 0.236 50 D C 0.096 176.409 176.300 0.021 0.000 1.138 50 D CA 1.472 55.481 54.000 0.016 0.000 0.676 50 D CB -1.862 38.947 40.800 0.015 0.000 1.069 50 D HN 0.825 nan 8.370 nan 0.000 0.430 51 I N -3.612 116.971 120.570 0.023 0.000 2.566 51 I HA 0.624 4.794 4.170 0.000 0.000 0.303 51 I C 0.143 176.278 176.117 0.031 0.000 0.983 51 I CA -1.021 60.298 61.300 0.031 0.000 1.235 51 I CB 1.821 39.841 38.000 0.033 0.000 1.386 51 I HN -0.237 nan 8.210 nan 0.000 0.494 52 V N 3.806 123.742 119.914 0.037 0.000 2.531 52 V HA 0.661 4.782 4.120 0.000 0.000 0.301 52 V C 0.538 176.660 176.094 0.046 0.000 1.034 52 V CA -0.425 61.897 62.300 0.036 0.000 0.865 52 V CB 1.501 33.342 31.823 0.030 0.000 0.995 52 V HN 1.016 nan 8.190 nan 0.000 0.424 53 G N 2.725 111.553 108.800 0.047 0.000 2.389 53 G HA2 0.584 4.544 3.960 0.000 0.000 0.317 53 G HA3 0.584 4.544 3.960 0.000 0.000 0.317 53 G C -0.990 173.938 174.900 0.048 0.000 1.137 53 G CA -0.446 44.689 45.100 0.059 0.000 0.870 53 G HN 0.571 nan 8.290 nan 0.000 0.496 54 V N 4.352 124.294 119.914 0.047 0.000 2.325 54 V HA 0.331 4.451 4.120 0.000 0.000 0.280 54 V C -2.036 174.075 176.094 0.027 0.000 1.016 54 V CA -1.440 60.878 62.300 0.029 0.000 0.818 54 V CB 1.732 33.566 31.823 0.019 0.000 1.019 54 V HN 0.673 nan 8.190 nan 0.000 0.434 55 P HA 0.212 nan 4.420 nan 0.000 0.278 55 P C 0.657 177.952 177.300 -0.008 0.000 1.238 55 P CA -0.077 63.035 63.100 0.020 0.000 0.794 55 P CB 1.236 32.953 31.700 0.029 0.000 0.955 56 T N -2.050 112.498 114.554 -0.009 0.000 3.086 56 T HA 0.227 4.577 4.350 0.000 0.000 0.250 56 T C 0.606 175.272 174.700 -0.057 0.000 1.074 56 T CA -0.001 62.082 62.100 -0.029 0.000 0.988 56 T CB -0.463 68.397 68.868 -0.013 0.000 0.988 56 T HN 0.630 nan 8.240 nan 0.000 0.530 57 S N -1.080 114.580 115.700 -0.065 0.000 2.615 57 S HA 0.463 4.934 4.470 0.000 0.000 0.268 57 S C -0.260 174.302 174.600 -0.062 0.000 1.146 57 S CA -0.920 57.215 58.200 -0.109 0.000 0.818 57 S CB 0.309 63.491 63.200 -0.031 0.000 1.111 57 S HN -0.099 nan 8.310 nan 0.000 0.465 58 Y N 1.083 121.394 120.300 0.018 0.000 2.181 58 Y HA -0.072 4.479 4.550 0.000 0.000 0.288 58 Y C 2.958 178.868 175.900 0.016 0.000 1.146 58 Y CA 1.902 60.012 58.100 0.016 0.000 1.164 58 Y CB -0.496 37.973 38.460 0.014 0.000 0.982 58 Y HN 0.818 nan 8.280 nan 0.000 0.515 59 Q N 0.564 120.466 119.800 0.170 0.000 2.045 59 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 59 Q C 2.387 178.431 176.000 0.073 0.000 0.991 59 Q CA 2.065 57.925 55.803 0.095 0.000 0.851 59 Q CB -0.382 28.392 28.738 0.061 0.000 0.911 59 Q HN 0.471 nan 8.270 nan 0.000 0.418 60 A N 1.264 124.121 122.820 0.061 0.000 1.902 60 A HA -0.206 4.114 4.320 0.000 0.000 0.217 60 A C 2.139 179.762 177.584 0.066 0.000 1.181 60 A CA 1.863 53.933 52.037 0.054 0.000 0.623 60 A CB -0.583 18.445 19.000 0.046 0.000 0.818 60 A HN 0.489 nan 8.150 nan 0.000 0.443 61 K N -0.567 119.881 120.400 0.079 0.000 2.026 61 K HA -0.101 4.219 4.320 0.000 0.000 0.208 61 K C 1.719 178.372 176.600 0.087 0.000 1.048 61 K CA 1.406 57.745 56.287 0.086 0.000 0.929 61 K CB -0.229 32.338 32.500 0.112 0.000 0.713 61 K HN 0.300 nan 8.250 nan 0.000 0.439 62 L N 1.107 122.388 121.223 0.095 0.000 2.141 62 L HA -0.114 4.226 4.340 0.000 0.000 0.209 62 L C 2.422 179.339 176.870 0.078 0.000 1.094 62 L CA 1.054 55.940 54.840 0.075 0.000 0.763 62 L CB -1.187 40.910 42.059 0.063 0.000 0.908 62 L HN 0.325 nan 8.230 nan 0.000 0.437 63 L N 0.336 121.608 121.223 0.083 0.000 2.056 63 L HA -0.057 4.283 4.340 0.000 0.000 0.207 63 L C 2.630 179.585 176.870 0.142 0.000 1.078 63 L CA 1.809 56.714 54.840 0.109 0.000 0.749 63 L CB -0.673 41.418 42.059 0.052 0.000 0.901 63 L HN 0.154 nan 8.230 nan 0.000 0.433 64 A N -0.191 122.682 122.820 0.088 0.000 1.908 64 A HA -0.229 4.091 4.320 0.000 0.000 0.218 64 A C 2.270 179.913 177.584 0.099 0.000 1.181 64 A CA 2.322 54.409 52.037 0.083 0.000 0.627 64 A CB -0.944 18.092 19.000 0.061 0.000 0.818 64 A HN 0.517 nan 8.150 nan 0.000 0.445 65 I N -0.548 120.070 120.570 0.081 0.000 2.252 65 I HA -0.236 3.934 4.170 0.000 0.000 0.245 65 I C 2.387 178.532 176.117 0.047 0.000 1.102 65 I CA 1.456 62.790 61.300 0.057 0.000 1.385 65 I CB -0.453 37.573 38.000 0.044 0.000 1.064 65 I HN 0.410 nan 8.210 nan 0.000 0.414 66 E N -0.149 120.084 120.200 0.057 0.000 2.209 66 E HA -0.245 4.105 4.350 0.000 0.000 0.196 66 E C 1.033 177.559 176.600 -0.123 0.000 0.993 66 E CA 1.189 57.578 56.400 -0.018 0.000 0.819 66 E CB -0.133 29.570 29.700 0.004 0.000 0.745 66 E HN 0.621 nan 8.360 nan 0.000 0.477 67 H N -0.167 118.900 119.070 -0.004 0.000 2.505 67 H HA 0.077 4.633 4.556 0.000 0.000 0.286 67 H C -0.628 174.694 175.328 -0.010 0.000 1.072 67 H CA -0.167 55.875 56.048 -0.010 0.000 1.141 67 H CB 0.385 30.136 29.762 -0.018 0.000 1.550 67 H HN 0.008 nan 8.280 nan 0.000 0.547 68 D N 0.385 120.821 120.400 0.059 0.000 2.751 68 D HA -0.202 4.438 4.640 0.000 0.000 0.233 68 D C -0.362 175.963 176.300 0.043 0.000 1.149 68 D CA 0.706 54.727 54.000 0.036 0.000 0.682 68 D CB -1.423 39.387 40.800 0.016 0.000 1.068 68 D HN 0.517 nan 8.370 nan 0.000 0.429 69 I N 0.808 121.411 120.570 0.055 0.000 2.325 69 I HA 0.191 4.361 4.170 0.000 0.000 0.291 69 I C -1.820 174.318 176.117 0.035 0.000 1.019 69 I CA -1.772 59.551 61.300 0.038 0.000 1.302 69 I CB 0.955 38.975 38.000 0.033 0.000 1.401 69 I HN -0.309 nan 8.210 nan 0.000 0.485 70 P HA 0.235 nan 4.420 nan 0.000 0.271 70 P C -0.679 176.640 177.300 0.032 0.000 1.216 70 P CA 0.021 63.138 63.100 0.028 0.000 0.776 70 P CB 0.544 32.258 31.700 0.023 0.000 0.881 71 I N -1.161 119.429 120.570 0.032 0.000 3.145 71 I HA 0.960 5.130 4.170 0.000 0.000 0.313 71 I C -1.096 175.039 176.117 0.030 0.000 1.122 71 I CA -1.497 59.824 61.300 0.035 0.000 0.987 71 I CB 2.450 40.474 38.000 0.040 0.000 1.236 71 I HN 0.344 nan 8.210 nan 0.000 0.453 72 A N 1.518 124.355 122.820 0.028 0.000 2.612 72 A HA 0.723 5.043 4.320 0.000 0.000 0.293 72 A C -0.603 176.992 177.584 0.019 0.000 1.075 72 A CA -0.280 51.770 52.037 0.023 0.000 0.680 72 A CB 1.372 20.384 19.000 0.020 0.000 1.279 72 A HN 1.028 nan 8.150 nan 0.000 0.411 73 S N 0.318 116.028 115.700 0.016 0.000 2.632 73 S HA 0.411 4.881 4.470 0.000 0.000 0.267 73 S C 1.061 175.665 174.600 0.007 0.000 1.276 73 S CA 0.027 58.233 58.200 0.009 0.000 0.998 73 S CB 0.767 63.972 63.200 0.008 0.000 0.953 73 S HN 1.673 nan 8.310 nan 0.000 0.547 74 L N 1.100 122.324 121.223 0.002 0.000 2.081 74 L HA -0.121 4.219 4.340 0.000 0.000 0.212 74 L C 1.938 178.811 176.870 0.004 0.000 1.080 74 L CA 2.370 57.211 54.840 0.002 0.000 0.754 74 L CB -1.002 41.057 42.059 -0.000 0.000 0.893 74 L HN 0.935 nan 8.230 nan 0.000 0.433 75 D N -1.778 118.625 120.400 0.004 0.000 2.363 75 D HA -0.186 4.454 4.640 0.000 0.000 0.226 75 D C 1.720 178.024 176.300 0.006 0.000 1.020 75 D CA 0.532 54.535 54.000 0.005 0.000 0.892 75 D CB -0.223 40.580 40.800 0.005 0.000 0.900 75 D HN 0.554 nan 8.370 nan 0.000 0.531 76 Q N 0.163 119.967 119.800 0.008 0.000 2.398 76 Q HA 0.090 4.430 4.340 0.000 0.000 0.204 76 Q C 0.800 176.805 176.000 0.009 0.000 0.932 76 Q CA 0.182 55.991 55.803 0.009 0.000 0.916 76 Q CB 1.024 29.769 28.738 0.012 0.000 1.024 76 Q HN 0.356 nan 8.270 nan 0.000 0.504 77 V N -2.806 117.113 119.914 0.008 0.000 2.919 77 V HA 0.301 4.421 4.120 0.000 0.000 0.316 77 V C 0.112 176.209 176.094 0.005 0.000 1.077 77 V CA -0.801 61.504 62.300 0.008 0.000 0.977 77 V CB 1.872 33.701 31.823 0.010 0.000 1.039 77 V HN -0.089 nan 8.190 nan 0.000 0.441 78 D N 1.809 122.212 120.400 0.005 0.000 2.234 78 D HA 0.379 5.019 4.640 0.000 0.000 0.205 78 D C 0.698 176.996 176.300 -0.003 0.000 0.962 78 D CA 1.848 55.849 54.000 0.001 0.000 0.855 78 D CB 0.779 41.580 40.800 0.002 0.000 0.951 78 D HN 1.056 nan 8.370 nan 0.000 0.500 79 A N -0.047 122.772 122.820 -0.002 0.000 2.597 79 A HA 0.483 4.803 4.320 0.000 0.000 0.292 79 A C -1.632 175.951 177.584 -0.002 0.000 1.057 79 A CA -0.652 51.381 52.037 -0.008 0.000 0.674 79 A CB 1.069 20.064 19.000 -0.008 0.000 1.278 79 A HN -0.064 nan 8.150 nan 0.000 0.416 80 I N 2.554 123.118 120.570 -0.010 0.000 2.307 80 I HA 0.212 4.382 4.170 0.000 0.000 0.289 80 I C 0.048 176.167 176.117 0.003 0.000 1.021 80 I CA -0.166 61.132 61.300 -0.003 0.000 1.224 80 I CB 0.867 38.856 38.000 -0.017 0.000 1.376 80 I HN 0.739 nan 8.210 nan 0.000 0.470 81 D N 4.926 125.339 120.400 0.022 0.000 2.091 81 D HA -0.005 4.635 4.640 0.000 0.000 0.199 81 D C 0.534 176.859 176.300 0.042 0.000 0.980 81 D CA 1.533 55.552 54.000 0.032 0.000 0.831 81 D CB 0.656 41.484 40.800 0.046 0.000 0.987 81 D HN 0.221 nan 8.370 nan 0.000 0.460 82 V N -0.034 119.912 119.914 0.054 0.000 2.888 82 V HA 0.648 4.768 4.120 0.000 0.000 0.309 82 V C -0.813 175.314 176.094 0.054 0.000 1.114 82 V CA -1.040 61.295 62.300 0.060 0.000 0.940 82 V CB 2.135 34.009 31.823 0.085 0.000 1.021 82 V HN 0.175 nan 8.190 nan 0.000 0.426 83 A N 3.394 126.250 122.820 0.059 0.000 2.371 83 A HA 0.938 5.258 4.320 0.000 0.000 0.311 83 A C -1.226 176.414 177.584 0.093 0.000 1.068 83 A CA -0.601 51.463 52.037 0.046 0.000 0.744 83 A CB 1.897 20.869 19.000 -0.048 0.000 1.239 83 A HN 0.740 nan 8.150 nan 0.000 0.435 84 V N 2.437 122.340 119.914 -0.018 0.000 2.588 84 V HA 0.694 4.815 4.120 0.000 0.000 0.304 84 V C -0.881 175.180 176.094 -0.054 0.000 1.042 84 V CA -0.358 61.838 62.300 -0.174 0.000 0.877 84 V CB 1.794 33.168 31.823 -0.749 0.000 0.996 84 V HN 1.034 nan 8.190 nan 0.000 0.425 85 D N 1.676 122.088 120.400 0.019 0.000 2.671 85 D HA 0.582 5.222 4.640 0.000 0.000 0.273 85 D C -0.001 176.291 176.300 -0.013 0.000 1.264 85 D CA 0.146 54.179 54.000 0.056 0.000 0.788 85 D CB 2.479 43.388 40.800 0.181 0.000 1.324 85 D HN 0.684 nan 8.370 nan 0.000 0.424 86 G N -0.672 108.111 108.800 -0.028 0.000 2.583 86 G HA2 0.818 4.778 3.960 0.000 0.000 0.280 86 G HA3 0.818 4.778 3.960 0.000 0.000 0.280 86 G C -1.047 173.798 174.900 -0.092 0.000 1.376 86 G CA 0.052 45.117 45.100 -0.059 0.000 1.043 86 G HN 0.674 nan 8.290 nan 0.000 0.538 87 A N -1.717 121.047 122.820 -0.093 0.000 2.608 87 A HA 0.600 4.920 4.320 0.000 0.000 0.292 87 A C -0.191 177.346 177.584 -0.080 0.000 1.066 87 A CA -0.351 51.617 52.037 -0.115 0.000 0.676 87 A CB 1.106 20.028 19.000 -0.129 0.000 1.277 87 A HN 0.374 nan 8.150 nan 0.000 0.413 88 D N 0.289 120.645 120.400 -0.073 0.000 2.277 88 D HA 0.142 4.782 4.640 0.000 0.000 0.209 88 D C 0.075 176.349 176.300 -0.042 0.000 0.970 88 D CA 1.276 55.249 54.000 -0.045 0.000 0.874 88 D CB 0.558 41.340 40.800 -0.029 0.000 0.982 88 D HN 0.664 nan 8.370 nan 0.000 0.504 89 E N -0.348 119.825 120.200 -0.046 0.000 2.383 89 E HA 0.497 4.847 4.350 0.000 0.000 0.275 89 E C -1.365 175.206 176.600 -0.048 0.000 0.918 89 E CA -0.684 55.689 56.400 -0.045 0.000 0.764 89 E CB 3.495 33.175 29.700 -0.034 0.000 1.252 89 E HN -0.293 nan 8.360 nan 0.000 0.449 90 V N 2.292 122.174 119.914 -0.053 0.000 2.483 90 V HA 0.226 4.346 4.120 0.000 0.000 0.297 90 V C -0.498 175.572 176.094 -0.039 0.000 1.027 90 V CA -0.896 61.374 62.300 -0.050 0.000 0.855 90 V CB 1.555 33.338 31.823 -0.067 0.000 0.995 90 V HN 0.754 nan 8.190 nan 0.000 0.424 91 D N 5.490 125.879 120.400 -0.020 0.000 2.466 91 D HA 0.427 5.067 4.640 0.000 0.000 0.262 91 D C -2.086 174.210 176.300 -0.007 0.000 1.177 91 D CA -2.235 51.762 54.000 -0.006 0.000 1.035 91 D CB 1.184 41.998 40.800 0.024 0.000 1.105 91 D HN 0.205 nan 8.370 nan 0.000 0.551 92 P HA -0.013 nan 4.420 nan 0.000 0.221 92 P C 0.023 177.322 177.300 -0.002 0.000 1.150 92 P CA 0.936 64.036 63.100 0.000 0.000 0.800 92 P CB 0.034 31.741 31.700 0.012 0.000 0.787 93 N N -0.372 118.331 118.700 0.004 0.000 2.362 93 N HA 0.150 4.891 4.740 0.000 0.000 0.204 93 N C 0.148 175.656 175.510 -0.004 0.000 1.166 93 N CA 0.023 53.074 53.050 0.002 0.000 0.831 93 N CB -0.719 37.774 38.487 0.010 0.000 1.008 93 N HN -0.027 nan 8.380 nan 0.000 0.472 94 L N -1.218 119.995 121.223 -0.015 0.000 3.843 94 L HA -0.271 4.069 4.340 0.000 0.000 0.411 94 L C -0.649 176.215 176.870 -0.010 0.000 1.205 94 L CA 0.342 55.163 54.840 -0.032 0.000 0.945 94 L CB -1.672 40.356 42.059 -0.052 0.000 1.929 94 L HN 0.350 nan 8.230 nan 0.000 0.934 95 N N 1.092 119.800 118.700 0.013 0.000 2.509 95 N HA 0.773 5.513 4.740 0.000 0.000 0.287 95 N C -0.141 175.395 175.510 0.043 0.000 1.121 95 N CA -0.326 52.752 53.050 0.047 0.000 0.977 95 N CB 1.782 40.298 38.487 0.049 0.000 1.167 95 N HN 0.200 nan 8.380 nan 0.000 0.476 96 L N 0.643 121.918 121.223 0.087 0.000 2.301 96 L HA 0.659 4.999 4.340 0.000 0.000 0.264 96 L C -0.028 176.893 176.870 0.084 0.000 1.016 96 L CA -0.966 53.903 54.840 0.049 0.000 0.821 96 L CB 1.591 43.652 42.059 0.003 0.000 1.346 96 L HN 0.237 nan 8.230 nan 0.000 0.429 97 I N 1.077 121.666 120.570 0.031 0.000 2.404 97 I HA 0.433 4.603 4.170 0.000 0.000 0.293 97 I C -0.300 175.788 176.117 -0.047 0.000 0.992 97 I CA -0.397 60.930 61.300 0.044 0.000 1.149 97 I CB 1.804 39.835 38.000 0.051 0.000 1.315 97 I HN 0.600 nan 8.210 nan 0.000 0.446 98 K N 2.656 123.005 120.400 -0.085 0.000 2.439 98 K HA 0.732 5.053 4.320 0.000 0.000 0.260 98 K C 0.174 176.738 176.600 -0.059 0.000 1.032 98 K CA -0.546 55.625 56.287 -0.193 0.000 0.882 98 K CB 2.170 34.313 32.500 -0.596 0.000 1.420 98 K HN 0.765 nan 8.250 nan 0.000 0.455 99 G N 0.568 109.336 108.800 -0.053 0.000 2.205 99 G HA2 -0.202 3.758 3.960 0.000 0.000 0.180 99 G HA3 -0.202 3.758 3.960 0.000 0.000 0.180 99 G C 0.729 175.639 174.900 0.016 0.000 1.004 99 G CA 0.282 45.391 45.100 0.014 0.000 0.670 99 G HN 0.570 nan 8.290 nan 0.000 0.496 100 R N 0.750 121.250 120.500 -0.001 0.000 2.105 100 R HA -0.029 4.311 4.340 0.000 0.000 0.239 100 R C 2.493 178.796 176.300 0.006 0.000 1.135 100 R CA 2.243 58.346 56.100 0.004 0.000 0.967 100 R CB -0.649 29.648 30.300 -0.004 0.000 0.861 100 R HN 0.444 nan 8.270 nan 0.000 0.442 101 G N -1.141 107.660 108.800 0.001 0.000 2.848 101 G HA2 0.112 4.072 3.960 0.000 0.000 0.208 101 G HA3 0.112 4.072 3.960 0.000 0.000 0.208 101 G C 0.748 175.660 174.900 0.018 0.000 1.152 101 G CA 0.471 45.575 45.100 0.007 0.000 0.789 101 G HN 0.546 nan 8.290 nan 0.000 0.531 102 A N -1.843 120.992 122.820 0.024 0.000 3.028 102 A HA 0.006 4.326 4.320 0.000 0.000 0.248 102 A C 1.557 179.162 177.584 0.034 0.000 1.316 102 A CA 1.307 53.366 52.037 0.036 0.000 1.003 102 A CB -1.669 17.355 19.000 0.039 0.000 1.148 102 A HN 1.607 nan 8.150 nan 0.000 0.828 103 A N -0.253 122.582 122.820 0.026 0.000 2.500 103 A HA 0.549 4.869 4.320 0.000 0.000 0.267 103 A C 1.529 179.140 177.584 0.045 0.000 1.290 103 A CA 0.648 52.695 52.037 0.015 0.000 0.928 103 A CB -0.779 18.219 19.000 -0.003 0.000 1.066 103 A HN 1.726 nan 8.150 nan 0.000 0.516 104 L N -2.668 118.605 121.223 0.084 0.000 2.129 104 L HA -0.132 4.208 4.340 0.000 0.000 0.212 104 L C 1.987 178.962 176.870 0.175 0.000 1.087 104 L CA 2.222 57.176 54.840 0.190 0.000 0.757 104 L CB -1.641 40.554 42.059 0.227 0.000 0.896 104 L HN 0.129 nan 8.230 nan 0.000 0.434 105 T N 0.228 114.827 114.554 0.075 0.000 2.643 105 T HA -0.172 4.178 4.350 0.000 0.000 0.264 105 T C 1.813 176.519 174.700 0.010 0.000 1.045 105 T CA 2.191 64.306 62.100 0.025 0.000 1.155 105 T CB -0.247 68.621 68.868 -0.001 0.000 0.863 105 T HN 0.284 nan 8.240 nan 0.000 0.420 106 M N 1.214 120.812 119.600 -0.002 0.000 2.296 106 M HA 0.026 4.506 4.480 0.000 0.000 0.265 106 M C 1.924 178.226 176.300 0.004 0.000 1.064 106 M CA 1.357 56.646 55.300 -0.019 0.000 1.109 106 M CB -0.373 32.196 32.600 -0.053 0.000 1.396 106 M HN 0.225 nan 8.290 nan 0.000 0.430 107 E N -0.487 119.744 120.200 0.050 0.000 2.038 107 E HA -0.265 4.086 4.350 0.000 0.000 0.195 107 E C 1.995 178.674 176.600 0.131 0.000 1.000 107 E CA 1.481 57.934 56.400 0.089 0.000 0.803 107 E CB -0.185 29.597 29.700 0.138 0.000 0.750 107 E HN 0.478 nan 8.360 nan 0.000 0.448 108 K N 0.547 121.045 120.400 0.162 0.000 2.155 108 K HA -0.084 4.236 4.320 0.000 0.000 0.203 108 K C 2.055 178.610 176.600 -0.076 0.000 1.052 108 K CA 0.627 56.870 56.287 -0.073 0.000 0.948 108 K CB 0.028 32.282 32.500 -0.410 0.000 0.728 108 K HN 0.062 nan 8.250 nan 0.000 0.448 109 I N 0.747 121.290 120.570 -0.045 0.000 2.226 109 I HA -0.305 3.865 4.170 0.000 0.000 0.245 109 I C 2.035 178.162 176.117 0.017 0.000 1.100 109 I CA 1.266 62.554 61.300 -0.020 0.000 1.374 109 I CB -0.081 37.904 38.000 -0.025 0.000 1.057 109 I HN 0.171 nan 8.210 nan 0.000 0.413 110 I N 0.199 120.758 120.570 -0.019 0.000 2.235 110 I HA -0.215 3.955 4.170 0.000 0.000 0.241 110 I C 2.338 178.399 176.117 -0.092 0.000 1.085 110 I CA 1.271 62.547 61.300 -0.040 0.000 1.378 110 I CB -0.292 37.680 38.000 -0.046 0.000 1.076 110 I HN 0.130 nan 8.210 nan 0.000 0.415 111 E N 0.063 120.148 120.200 -0.191 0.000 2.153 111 E HA -0.280 4.070 4.350 0.000 0.000 0.194 111 E C 1.990 178.452 176.600 -0.229 0.000 0.988 111 E CA 1.260 57.400 56.400 -0.432 0.000 0.811 111 E CB -0.254 28.835 29.700 -1.018 0.000 0.746 111 E HN 0.470 nan 8.360 nan 0.000 0.466 112 Y N 1.391 121.560 120.300 -0.219 0.000 2.256 112 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 112 Y C 1.649 177.497 175.900 -0.087 0.000 1.155 112 Y CA 1.476 59.494 58.100 -0.136 0.000 1.203 112 Y CB 0.104 38.484 38.460 -0.134 0.000 0.980 112 Y HN -0.209 nan 8.280 nan 0.000 0.530 113 R N 0.312 120.716 120.500 -0.160 0.000 2.317 113 R HA 0.332 4.672 4.340 0.000 0.000 0.208 113 R C 0.450 176.664 176.300 -0.143 0.000 0.914 113 R CA 0.370 56.340 56.100 -0.216 0.000 1.060 113 R CB 0.014 30.261 30.300 -0.089 0.000 1.015 113 R HN 0.228 nan 8.270 nan 0.000 0.498 114 A N -0.010 122.743 122.820 -0.112 0.000 2.440 114 A HA 0.376 4.696 4.320 0.000 0.000 0.251 114 A C 1.457 179.020 177.584 -0.036 0.000 1.089 114 A CA 0.096 52.100 52.037 -0.055 0.000 0.779 114 A CB 0.463 19.444 19.000 -0.031 0.000 1.022 114 A HN 0.373 nan 8.150 nan 0.000 0.492 115 G N 1.450 110.241 108.800 -0.016 0.000 2.476 115 G HA2 0.060 4.020 3.960 0.000 0.000 0.218 115 G HA3 0.060 4.020 3.960 0.000 0.000 0.218 115 G C 0.623 175.533 174.900 0.017 0.000 1.164 115 G CA 1.589 46.686 45.100 -0.004 0.000 0.768 115 G HN 0.781 nan 8.290 nan 0.000 0.560 116 T N 0.042 114.618 114.554 0.036 0.000 2.879 116 T HA 0.430 4.780 4.350 0.000 0.000 0.290 116 T C -1.787 172.975 174.700 0.103 0.000 0.993 116 T CA -0.551 61.576 62.100 0.044 0.000 0.975 116 T CB 2.155 71.031 68.868 0.014 0.000 0.981 116 T HN 0.045 nan 8.240 nan 0.000 0.439 117 F N 5.183 125.089 119.950 -0.073 0.000 2.385 117 F HA 0.631 5.158 4.527 0.000 0.000 0.360 117 F C -0.895 174.827 175.800 -0.129 0.000 1.122 117 F CA -2.202 55.753 58.000 -0.074 0.000 1.090 117 F CB 0.012 39.001 39.000 -0.018 0.000 1.150 117 F HN 0.433 nan 8.300 nan 0.000 0.472 118 I N 6.946 127.472 120.570 -0.073 0.000 2.354 118 I HA 0.369 4.539 4.170 0.000 0.000 0.292 118 I C -0.748 175.107 176.117 -0.437 0.000 0.989 118 I CA -1.030 60.053 61.300 -0.362 0.000 1.188 118 I CB 1.722 39.492 38.000 -0.382 0.000 1.342 118 I HN 0.177 nan 8.210 nan 0.000 0.457 119 V N 7.291 126.894 119.914 -0.517 0.000 2.483 119 V HA 0.446 4.566 4.120 0.000 0.000 0.295 119 V C -0.043 175.895 176.094 -0.260 0.000 1.035 119 V CA -0.597 61.446 62.300 -0.427 0.000 0.896 119 V CB 1.901 33.427 31.823 -0.495 0.000 0.986 119 V HN 0.464 nan 8.190 nan 0.000 0.447 120 L N 6.230 127.344 121.223 -0.182 0.000 2.305 120 L HA 0.842 5.182 4.340 0.000 0.000 0.284 120 L C -0.550 176.274 176.870 -0.077 0.000 1.013 120 L CA -0.674 54.098 54.840 -0.114 0.000 0.819 120 L CB 1.644 43.656 42.059 -0.079 0.000 1.227 120 L HN 0.592 nan 8.230 nan 0.000 0.417 121 V N -0.912 118.963 119.914 -0.066 0.000 3.147 121 V HA 0.617 4.737 4.120 0.000 0.000 0.306 121 V C -1.059 175.016 176.094 -0.032 0.000 1.209 121 V CA -1.037 61.236 62.300 -0.046 0.000 1.023 121 V CB 2.136 33.922 31.823 -0.061 0.000 1.059 121 V HN 0.746 nan 8.190 nan 0.000 0.435 122 D N -0.026 120.361 120.400 -0.021 0.000 2.387 122 D HA 0.312 4.952 4.640 0.000 0.000 0.251 122 D C 0.855 177.140 176.300 -0.026 0.000 1.141 122 D CA -0.083 53.906 54.000 -0.020 0.000 0.987 122 D CB 0.816 41.610 40.800 -0.011 0.000 1.116 122 D HN 0.692 nan 8.370 nan 0.000 0.491 123 E N -0.356 119.830 120.200 -0.023 0.000 2.136 123 E HA -0.310 4.040 4.350 0.000 0.000 0.202 123 E C 1.960 178.543 176.600 -0.028 0.000 1.019 123 E CA 1.407 57.792 56.400 -0.025 0.000 0.819 123 E CB -0.147 29.541 29.700 -0.020 0.000 0.739 123 E HN 0.434 nan 8.360 nan 0.000 0.458 124 R N 0.704 121.189 120.500 -0.025 0.000 2.105 124 R HA -0.121 4.219 4.340 0.000 0.000 0.239 124 R C 2.093 178.371 176.300 -0.037 0.000 1.135 124 R CA 1.058 57.141 56.100 -0.028 0.000 0.967 124 R CB -0.172 30.115 30.300 -0.021 0.000 0.861 124 R HN 0.009 nan 8.270 nan 0.000 0.442 125 K N 0.967 121.344 120.400 -0.039 0.000 2.362 125 K HA -0.006 4.314 4.320 0.000 0.000 0.200 125 K C 0.819 177.386 176.600 -0.055 0.000 1.046 125 K CA 0.563 56.822 56.287 -0.047 0.000 0.952 125 K CB -0.284 32.187 32.500 -0.048 0.000 0.753 125 K HN 0.244 nan 8.250 nan 0.000 0.466 126 L N 1.751 122.943 121.223 -0.053 0.000 2.426 126 L HA 0.108 4.448 4.340 0.000 0.000 0.271 126 L C 0.460 177.288 176.870 -0.069 0.000 1.169 126 L CA -0.539 54.267 54.840 -0.055 0.000 0.836 126 L CB 0.596 42.628 42.059 -0.045 0.000 1.112 126 L HN -0.167 nan 8.230 nan 0.000 0.465 127 V N -1.513 118.353 119.914 -0.080 0.000 3.159 127 V HA 0.413 4.533 4.120 0.000 0.000 0.308 127 V C -0.197 175.832 176.094 -0.108 0.000 1.190 127 V CA -0.768 61.455 62.300 -0.129 0.000 1.037 127 V CB 2.156 33.867 31.823 -0.186 0.000 1.060 127 V HN 0.611 nan 8.190 nan 0.000 0.437 128 D N 0.125 120.430 120.400 -0.158 0.000 2.249 128 D HA 0.152 4.792 4.640 0.000 0.000 0.205 128 D C -0.069 176.298 176.300 0.111 0.000 0.962 128 D CA 2.191 56.185 54.000 -0.010 0.000 0.860 128 D CB 0.214 41.058 40.800 0.073 0.000 0.955 128 D HN 0.800 nan 8.370 nan 0.000 0.505 129 Y N -2.136 118.169 120.300 0.008 0.000 2.592 129 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 129 Y C -1.027 174.882 175.900 0.015 0.000 1.136 129 Y CA -1.565 56.540 58.100 0.009 0.000 1.042 129 Y CB 0.379 38.845 38.460 0.010 0.000 1.325 129 Y HN -0.387 nan 8.280 nan 0.000 0.457 130 L N 2.467 123.791 121.223 0.167 0.000 2.540 130 L HA 0.144 4.484 4.340 0.000 0.000 0.276 130 L C 0.824 177.801 176.870 0.179 0.000 1.212 130 L CA 0.561 55.464 54.840 0.105 0.000 0.893 130 L CB 0.079 42.190 42.059 0.088 0.000 1.138 130 L HN 1.065 nan 8.230 nan 0.000 0.491 131 C N 1.287 120.646 119.300 0.099 0.000 4.912 131 C HA -0.191 4.269 4.460 0.000 0.000 0.241 131 C C 2.269 177.324 174.990 0.109 0.000 1.248 131 C CA 0.899 60.003 59.018 0.144 0.000 1.473 131 C CB -2.228 25.661 27.740 0.248 0.000 1.735 131 C HN 1.017 nan 8.230 nan 0.000 0.666 132 Q N 0.860 120.573 119.800 -0.145 0.000 2.181 132 Q HA -0.203 4.138 4.340 0.000 0.000 0.205 132 Q C 1.955 177.886 176.000 -0.114 0.000 0.980 132 Q CA 2.096 57.678 55.803 -0.369 0.000 0.862 132 Q CB 0.059 28.258 28.738 -0.898 0.000 0.905 132 Q HN 0.895 nan 8.270 nan 0.000 0.429 133 K N -2.705 117.650 120.400 -0.076 0.000 2.585 133 K HA 0.242 4.562 4.320 0.000 0.000 0.210 133 K C -0.250 176.349 176.600 -0.001 0.000 1.294 133 K CA -0.194 56.074 56.287 -0.030 0.000 1.025 133 K CB 0.835 33.306 32.500 -0.049 0.000 1.076 133 K HN -0.035 nan 8.250 nan 0.000 0.613 134 M N 2.366 121.976 119.600 0.016 0.000 2.501 134 M HA 0.468 4.948 4.480 0.000 0.000 0.293 134 M C -2.916 173.424 176.300 0.067 0.000 1.192 134 M CA -2.352 52.966 55.300 0.031 0.000 0.886 134 M CB 1.876 34.486 32.600 0.017 0.000 1.710 134 M HN -0.143 nan 8.290 nan 0.000 0.457 135 P HA 0.301 nan 4.420 nan 0.000 0.276 135 P C -0.695 176.674 177.300 0.115 0.000 1.252 135 P CA -0.407 62.747 63.100 0.090 0.000 0.802 135 P CB 0.973 32.706 31.700 0.054 0.000 1.035 136 V N 3.397 123.412 119.914 0.168 0.000 2.368 136 V HA 0.177 4.297 4.120 0.000 0.000 0.266 136 V C -2.016 174.161 176.094 0.139 0.000 1.045 136 V CA -1.699 60.707 62.300 0.177 0.000 0.899 136 V CB 0.409 32.389 31.823 0.262 0.000 1.006 136 V HN 0.530 nan 8.190 nan 0.000 0.470 137 P HA 0.267 nan 4.420 nan 0.000 0.267 137 P C -0.588 176.782 177.300 0.117 0.000 1.205 137 P CA 0.272 63.432 63.100 0.099 0.000 0.765 137 P CB 0.440 32.189 31.700 0.083 0.000 0.828 138 I N 2.017 122.654 120.570 0.111 0.000 2.447 138 I HA 0.279 4.449 4.170 0.000 0.000 0.287 138 I C 0.407 176.587 176.117 0.106 0.000 1.023 138 I CA -0.801 60.565 61.300 0.110 0.000 1.083 138 I CB 1.974 40.044 38.000 0.117 0.000 1.245 138 I HN 0.270 nan 8.210 nan 0.000 0.434 139 E N 6.768 127.022 120.200 0.090 0.000 2.229 139 E HA 0.514 4.864 4.350 0.000 0.000 0.283 139 E C -1.090 175.556 176.600 0.077 0.000 1.030 139 E CA -0.604 55.847 56.400 0.086 0.000 0.836 139 E CB 1.336 31.075 29.700 0.065 0.000 1.068 139 E HN 0.478 nan 8.360 nan 0.000 0.401 140 V N 2.189 122.159 119.914 0.094 0.000 2.914 140 V HA 0.481 4.601 4.120 0.000 0.000 0.314 140 V C -0.156 175.939 176.094 0.002 0.000 1.084 140 V CA -1.212 61.132 62.300 0.072 0.000 0.963 140 V CB 1.524 33.428 31.823 0.136 0.000 1.025 140 V HN 0.575 nan 8.190 nan 0.000 0.432 141 I N 3.955 124.510 120.570 -0.025 0.000 2.598 141 I HA 0.185 4.355 4.170 0.000 0.000 0.284 141 I C -1.174 174.846 176.117 -0.162 0.000 1.140 141 I CA -1.611 59.635 61.300 -0.090 0.000 1.420 141 I CB 0.962 38.930 38.000 -0.052 0.000 1.387 141 I HN 0.576 nan 8.210 nan 0.000 0.553 142 P HA -0.223 nan 4.420 nan 0.000 0.216 142 P C 1.407 178.619 177.300 -0.147 0.000 1.157 142 P CA 1.390 64.018 63.100 -0.787 0.000 0.880 142 P CB 0.085 31.081 31.700 -1.173 0.000 0.791 143 Q N -0.827 118.942 119.800 -0.050 0.000 2.436 143 Q HA 0.016 4.356 4.340 0.000 0.000 0.209 143 Q C 1.514 177.561 176.000 0.079 0.000 0.965 143 Q CA 1.244 57.095 55.803 0.080 0.000 0.910 143 Q CB -0.606 28.153 28.738 0.034 0.000 0.980 143 Q HN 0.097 nan 8.270 nan 0.000 0.491 144 A N 1.102 123.962 122.820 0.067 0.000 2.275 144 A HA 0.029 4.349 4.320 0.000 0.000 0.212 144 A C 1.580 179.210 177.584 0.077 0.000 1.201 144 A CA 0.005 52.065 52.037 0.039 0.000 0.843 144 A CB -0.979 18.039 19.000 0.029 0.000 0.873 144 A HN 0.743 nan 8.150 nan 0.000 0.492 145 W N 0.986 122.324 121.300 0.063 0.000 2.355 145 W HA -0.200 4.460 4.660 0.000 0.000 0.309 145 W C 1.467 178.043 176.519 0.095 0.000 1.206 145 W CA 1.534 58.955 57.345 0.127 0.000 1.284 145 W CB -0.876 28.756 29.460 0.286 0.000 1.145 145 W HN 0.344 nan 8.180 nan 0.000 0.502 146 K N 1.421 121.149 120.400 -1.120 0.000 2.057 146 K HA -0.094 4.226 4.320 0.000 0.000 0.206 146 K C 2.487 178.820 176.600 -0.445 0.000 1.050 146 K CA 1.994 57.576 56.287 -1.176 0.000 0.935 146 K CB -0.492 31.182 32.500 -1.377 0.000 0.715 146 K HN 0.074 nan 8.250 nan 0.000 0.439 147 A N 1.213 123.858 122.820 -0.291 0.000 1.933 147 A HA -0.112 4.208 4.320 0.000 0.000 0.218 147 A C 2.063 179.608 177.584 -0.065 0.000 1.175 147 A CA 1.367 53.319 52.037 -0.141 0.000 0.628 147 A CB -0.512 18.433 19.000 -0.092 0.000 0.814 147 A HN 0.355 nan 8.150 nan 0.000 0.444 148 I N -0.438 120.115 120.570 -0.027 0.000 2.252 148 I HA -0.230 3.940 4.170 0.000 0.000 0.245 148 I C 2.265 178.410 176.117 0.048 0.000 1.102 148 I CA 1.122 62.446 61.300 0.040 0.000 1.385 148 I CB -0.235 37.816 38.000 0.085 0.000 1.064 148 I HN 0.304 nan 8.210 nan 0.000 0.414 149 I N 0.557 121.146 120.570 0.031 0.000 2.226 149 I HA -0.276 3.894 4.170 0.000 0.000 0.245 149 I C 2.410 178.528 176.117 0.003 0.000 1.100 149 I CA 1.497 62.820 61.300 0.039 0.000 1.374 149 I CB -0.353 37.685 38.000 0.064 0.000 1.057 149 I HN 0.257 nan 8.210 nan 0.000 0.413 150 E N 0.656 120.833 120.200 -0.039 0.000 2.077 150 E HA -0.258 4.092 4.350 0.000 0.000 0.193 150 E C 2.053 178.655 176.600 0.004 0.000 0.989 150 E CA 1.351 57.728 56.400 -0.037 0.000 0.800 150 E CB -0.080 29.577 29.700 -0.070 0.000 0.746 150 E HN 0.520 nan 8.360 nan 0.000 0.452 151 E N 0.554 120.778 120.200 0.041 0.000 2.106 151 E HA -0.124 4.226 4.350 0.000 0.000 0.192 151 E C 2.099 178.838 176.600 0.233 0.000 0.984 151 E CA 0.627 57.098 56.400 0.118 0.000 0.806 151 E CB 0.042 29.815 29.700 0.121 0.000 0.750 151 E HN 0.210 nan 8.360 nan 0.000 0.458 152 L N 0.309 121.639 121.223 0.179 0.000 2.156 152 L HA -0.099 4.241 4.340 0.000 0.000 0.208 152 L C 2.287 179.254 176.870 0.162 0.000 1.095 152 L CA 0.619 55.591 54.840 0.221 0.000 0.770 152 L CB -0.104 42.008 42.059 0.087 0.000 0.914 152 L HN 0.052 nan 8.230 nan 0.000 0.439 153 S N -0.129 115.601 115.700 0.051 0.000 2.453 153 S HA 0.027 4.497 4.470 0.000 0.000 0.231 153 S C 1.694 176.261 174.600 -0.054 0.000 1.005 153 S CA 0.601 58.794 58.200 -0.012 0.000 0.949 153 S CB -0.119 63.065 63.200 -0.028 0.000 0.774 153 S HN 0.314 nan 8.310 nan 0.000 0.510 154 I N 0.561 121.066 120.570 -0.107 0.000 3.369 154 I HA -0.045 4.125 4.170 0.000 0.000 0.288 154 I C -0.079 175.581 176.117 -0.762 0.000 1.321 154 I CA 0.948 62.011 61.300 -0.395 0.000 1.358 154 I CB -0.269 37.443 38.000 -0.481 0.000 1.038 154 I HN 0.243 nan 8.210 nan 0.000 0.516 155 F N -0.527 119.455 119.950 0.054 0.000 2.837 155 F HA 0.248 4.776 4.527 0.000 0.000 0.328 155 F C 0.961 176.840 175.800 0.133 0.000 1.173 155 F CA -0.366 57.704 58.000 0.116 0.000 1.160 155 F CB -0.153 38.963 39.000 0.193 0.000 1.115 155 F HN -0.044 nan 8.300 nan 0.000 0.512 156 N N 0.810 119.582 118.700 0.120 0.000 2.948 156 N HA -0.187 4.553 4.740 0.000 0.000 0.239 156 N C -0.051 175.457 175.510 -0.003 0.000 0.954 156 N CA 0.788 53.882 53.050 0.073 0.000 0.941 156 N CB -0.914 37.648 38.487 0.126 0.000 1.101 156 N HN 0.324 nan 8.380 nan 0.000 0.579 157 A N 0.857 123.592 122.820 -0.141 0.000 2.366 157 A HA 0.395 4.715 4.320 0.000 0.000 0.272 157 A C 0.541 177.981 177.584 -0.239 0.000 1.135 157 A CA -0.193 51.549 52.037 -0.491 0.000 0.804 157 A CB 0.441 18.768 19.000 -1.123 0.000 1.064 157 A HN 0.304 nan 8.150 nan 0.000 0.499 158 K N 2.221 122.509 120.400 -0.188 0.000 2.262 158 K HA 0.552 4.872 4.320 0.000 0.000 0.282 158 K C -0.590 175.949 176.600 -0.101 0.000 1.066 158 K CA -0.092 56.137 56.287 -0.097 0.000 0.901 158 K CB 0.677 33.146 32.500 -0.052 0.000 1.089 158 K HN 0.761 nan 8.250 nan 0.000 0.476 159 A N 4.762 127.547 122.820 -0.058 0.000 2.356 159 A HA 0.453 4.773 4.320 0.000 0.000 0.310 159 A C -1.293 176.313 177.584 0.037 0.000 1.075 159 A CA -0.747 51.276 52.037 -0.024 0.000 0.746 159 A CB 1.094 20.079 19.000 -0.025 0.000 1.221 159 A HN 0.835 nan 8.150 nan 0.000 0.443 160 E N 0.986 121.213 120.200 0.045 0.000 2.293 160 E HA 0.386 4.736 4.350 0.000 0.000 0.270 160 E C -1.368 175.266 176.600 0.058 0.000 0.879 160 E CA -1.043 55.395 56.400 0.062 0.000 0.756 160 E CB 2.541 32.256 29.700 0.025 0.000 1.208 160 E HN 0.566 nan 8.360 nan 0.000 0.428 161 L N 2.817 124.069 121.223 0.048 0.000 2.410 161 L HA 0.135 4.475 4.340 0.000 0.000 0.273 161 L C 0.151 176.949 176.870 -0.120 0.000 1.144 161 L CA 0.470 55.266 54.840 -0.073 0.000 0.863 161 L CB 0.219 42.079 42.059 -0.332 0.000 1.140 161 L HN 0.451 nan 8.230 nan 0.000 0.463 162 R N 5.387 125.826 120.500 -0.101 0.000 2.389 162 R HA 0.337 4.677 4.340 0.000 0.000 0.295 162 R C -0.891 175.313 176.300 -0.160 0.000 1.075 162 R CA -0.468 55.577 56.100 -0.092 0.000 1.005 162 R CB 0.493 30.767 30.300 -0.045 0.000 0.987 162 R HN 0.607 nan 8.270 nan 0.000 0.452 163 M N 2.344 121.864 119.600 -0.134 0.000 2.508 163 M HA 0.314 4.794 4.480 0.000 0.000 0.327 163 M C 0.463 176.697 176.300 -0.111 0.000 1.160 163 M CA -0.815 54.390 55.300 -0.158 0.000 0.980 163 M CB 1.552 34.069 32.600 -0.140 0.000 1.693 163 M HN 0.727 nan 8.290 nan 0.000 0.452 164 G N 0.890 109.621 108.800 -0.115 0.000 2.527 164 G HA2 0.443 4.403 3.960 0.000 0.000 0.248 164 G HA3 0.443 4.403 3.960 0.000 0.000 0.248 164 G C 0.494 175.359 174.900 -0.059 0.000 1.231 164 G CA -0.531 44.524 45.100 -0.076 0.000 0.838 164 G HN 0.547 nan 8.290 nan 0.000 0.570 165 V N 1.449 121.339 119.914 -0.041 0.000 2.806 165 V HA 0.023 4.143 4.120 0.000 0.000 0.239 165 V C 1.722 177.800 176.094 -0.027 0.000 1.113 165 V CA 0.616 62.896 62.300 -0.032 0.000 1.137 165 V CB -0.056 31.752 31.823 -0.025 0.000 0.865 165 V HN 0.553 nan 8.190 nan 0.000 0.482 166 N N 1.342 120.028 118.700 -0.024 0.000 2.314 166 N HA 0.115 4.855 4.740 0.000 0.000 0.200 166 N C 0.100 175.597 175.510 -0.021 0.000 1.135 166 N CA 0.159 53.197 53.050 -0.019 0.000 0.835 166 N CB 0.071 38.550 38.487 -0.014 0.000 0.989 166 N HN 0.710 nan 8.380 nan 0.000 0.478 167 K N -1.356 119.027 120.400 -0.029 0.000 2.536 167 K HA 0.410 4.730 4.320 0.000 0.000 0.269 167 K C -1.476 175.097 176.600 -0.045 0.000 0.965 167 K CA -0.811 55.457 56.287 -0.032 0.000 0.860 167 K CB 1.605 34.088 32.500 -0.029 0.000 1.423 167 K HN -0.334 nan 8.250 nan 0.000 0.438 168 D N 0.238 120.611 120.400 -0.045 0.000 2.354 168 D HA 0.443 5.083 4.640 0.000 0.000 0.247 168 D C 0.785 177.035 176.300 -0.084 0.000 1.138 168 D CA 1.344 55.309 54.000 -0.058 0.000 0.958 168 D CB 0.990 41.763 40.800 -0.045 0.000 1.144 168 D HN 0.896 nan 8.370 nan 0.000 0.458 169 G N 0.459 109.190 108.800 -0.114 0.000 2.698 169 G HA2 -0.169 3.791 3.960 0.000 0.000 0.233 169 G HA3 -0.169 3.791 3.960 0.000 0.000 0.233 169 G C -2.686 172.064 174.900 -0.250 0.000 1.352 169 G CA -0.999 43.992 45.100 -0.180 0.000 0.879 169 G HN 0.447 nan 8.290 nan 0.000 0.567 170 P HA 0.418 nan 4.420 nan 0.000 0.271 170 P C 0.494 177.621 177.300 -0.289 0.000 1.218 170 P CA -0.501 62.287 63.100 -0.521 0.000 0.780 170 P CB 0.772 31.762 31.700 -1.183 0.000 0.901 171 V N 3.900 123.693 119.914 -0.201 0.000 2.694 171 V HA -0.055 4.066 4.120 0.000 0.000 0.306 171 V C 0.675 176.764 176.094 -0.008 0.000 1.054 171 V CA 0.790 63.042 62.300 -0.080 0.000 1.161 171 V CB -0.446 31.349 31.823 -0.047 0.000 0.916 171 V HN 0.324 nan 8.190 nan 0.000 0.490 172 I N 4.474 125.072 120.570 0.048 0.000 2.404 172 I HA 0.340 4.510 4.170 0.000 0.000 0.293 172 I C 0.695 176.873 176.117 0.101 0.000 0.992 172 I CA -0.227 61.146 61.300 0.122 0.000 1.149 172 I CB 1.562 39.632 38.000 0.116 0.000 1.315 172 I HN 0.786 nan 8.210 nan 0.000 0.446 173 T N 0.649 115.268 114.554 0.110 0.000 2.754 173 T HA 0.161 4.511 4.350 0.000 0.000 0.286 173 T C 0.823 175.579 174.700 0.093 0.000 0.997 173 T CA -0.419 61.732 62.100 0.085 0.000 0.982 173 T CB 0.977 69.886 68.868 0.068 0.000 1.027 173 T HN 0.467 nan 8.240 nan 0.000 0.529 174 D N 0.094 120.540 120.400 0.077 0.000 2.263 174 D HA -0.061 4.579 4.640 0.000 0.000 0.208 174 D C 1.303 177.645 176.300 0.070 0.000 0.971 174 D CA 0.846 54.907 54.000 0.102 0.000 0.867 174 D CB -0.192 40.539 40.800 -0.114 0.000 0.929 174 D HN 0.510 nan 8.370 nan 0.000 0.492 175 N N -0.342 118.378 118.700 0.034 0.000 2.268 175 N HA 0.106 4.846 4.740 0.000 0.000 0.204 175 N C 0.910 176.437 175.510 0.029 0.000 1.124 175 N CA 0.452 53.516 53.050 0.024 0.000 0.838 175 N CB 1.251 39.737 38.487 -0.001 0.000 0.994 175 N HN 0.147 nan 8.380 nan 0.000 0.489 176 G N 1.002 109.832 108.800 0.050 0.000 2.136 176 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 176 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 176 G C 0.053 174.964 174.900 0.019 0.000 0.989 176 G CA -0.190 44.937 45.100 0.044 0.000 0.682 176 G HN 0.287 nan 8.290 nan 0.000 0.522 177 N N -0.636 118.084 118.700 0.033 0.000 2.502 177 N HA 0.758 5.498 4.740 0.000 0.000 0.280 177 N C -0.128 175.489 175.510 0.177 0.000 1.223 177 N CA -0.376 52.676 53.050 0.004 0.000 0.966 177 N CB 0.470 38.959 38.487 0.003 0.000 1.203 177 N HN -0.049 nan 8.380 nan 0.000 0.565 178 F N 0.230 120.186 119.950 0.010 0.000 2.408 178 F HA 0.507 5.034 4.527 0.000 0.000 0.325 178 F C 0.627 176.435 175.800 0.013 0.000 1.082 178 F CA -0.841 57.152 58.000 -0.011 0.000 1.032 178 F CB 0.518 39.495 39.000 -0.038 0.000 1.259 178 F HN 0.035 nan 8.300 nan 0.000 0.503 179 I N 2.961 123.651 120.570 0.200 0.000 2.465 179 I HA 0.361 4.531 4.170 0.000 0.000 0.291 179 I C -0.439 175.741 176.117 0.105 0.000 1.014 179 I CA -0.553 60.822 61.300 0.125 0.000 1.093 179 I CB 1.758 39.802 38.000 0.073 0.000 1.267 179 I HN 0.365 nan 8.210 nan 0.000 0.431 180 I N 5.149 125.792 120.570 0.123 0.000 2.354 180 I HA 0.216 4.386 4.170 0.000 0.000 0.292 180 I C -0.233 175.933 176.117 0.082 0.000 0.989 180 I CA -0.510 60.858 61.300 0.113 0.000 1.188 180 I CB 1.415 39.508 38.000 0.155 0.000 1.342 180 I HN 0.364 nan 8.210 nan 0.000 0.457 181 D N 7.128 127.561 120.400 0.055 0.000 2.316 181 D HA 0.381 5.021 4.640 0.000 0.000 0.245 181 D C -0.285 176.028 176.300 0.022 0.000 1.171 181 D CA -0.009 54.017 54.000 0.045 0.000 0.856 181 D CB 1.849 42.668 40.800 0.030 0.000 1.090 181 D HN 0.496 nan 8.370 nan 0.000 0.476 182 A N 2.927 125.760 122.820 0.021 0.000 2.273 182 A HA 0.341 4.661 4.320 0.000 0.000 0.315 182 A C 0.023 177.554 177.584 -0.089 0.000 1.256 182 A CA -0.783 51.199 52.037 -0.091 0.000 0.851 182 A CB 0.906 19.807 19.000 -0.164 0.000 1.172 182 A HN 0.230 nan 8.150 nan 0.000 0.508 183 K N 3.167 123.492 120.400 -0.124 0.000 2.268 183 K HA 0.554 4.874 4.320 0.000 0.000 0.276 183 K C -1.330 175.203 176.600 -0.112 0.000 1.080 183 K CA -0.182 56.088 56.287 -0.027 0.000 0.910 183 K CB -0.336 32.166 32.500 0.003 0.000 1.163 183 K HN 0.438 nan 8.250 nan 0.000 0.465 184 F N 5.227 125.223 119.950 0.077 0.000 2.380 184 F HA 0.333 4.860 4.527 0.000 0.000 0.321 184 F C -0.858 174.994 175.800 0.086 0.000 1.103 184 F CA -2.008 56.039 58.000 0.079 0.000 1.067 184 F CB 0.693 39.739 39.000 0.077 0.000 1.265 184 F HN 0.519 nan 8.300 nan 0.000 0.517 185 P HA -0.092 nan 4.420 nan 0.000 0.219 185 P C -0.570 176.856 177.300 0.209 0.000 1.150 185 P CA 1.379 64.587 63.100 0.180 0.000 0.814 185 P CB 0.399 32.166 31.700 0.110 0.000 0.787 186 R N -1.625 118.988 120.500 0.188 0.000 2.753 186 R HA 0.525 4.865 4.340 0.000 0.000 0.272 186 R C -1.629 174.708 176.300 0.061 0.000 1.034 186 R CA -0.859 55.326 56.100 0.141 0.000 0.869 186 R CB 0.074 30.260 30.300 -0.191 0.000 1.264 186 R HN -0.204 nan 8.270 nan 0.000 0.481 187 I N 2.603 123.208 120.570 0.058 0.000 2.621 187 I HA 0.186 4.356 4.170 0.000 0.000 0.276 187 I C 0.116 176.218 176.117 -0.026 0.000 1.118 187 I CA -0.674 60.593 61.300 -0.054 0.000 1.159 187 I CB 1.458 39.410 38.000 -0.080 0.000 1.357 187 I HN 0.655 nan 8.210 nan 0.000 0.513 188 D N 2.537 122.907 120.400 -0.049 0.000 2.178 188 D HA -0.117 4.523 4.640 0.000 0.000 0.201 188 D C 0.072 176.352 176.300 -0.032 0.000 0.980 188 D CA 1.588 55.566 54.000 -0.037 0.000 0.842 188 D CB 0.246 41.016 40.800 -0.051 0.000 0.948 188 D HN 0.473 nan 8.370 nan 0.000 0.472 189 D N -0.510 119.856 120.400 -0.055 0.000 2.483 189 D HA 0.162 4.802 4.640 0.000 0.000 0.281 189 D C -1.702 174.558 176.300 -0.067 0.000 1.174 189 D CA -1.607 52.361 54.000 -0.053 0.000 0.938 189 D CB 1.810 42.575 40.800 -0.058 0.000 1.002 189 D HN -0.118 nan 8.370 nan 0.000 0.501 190 P HA -0.195 nan 4.420 nan 0.000 0.214 190 P C 1.499 178.775 177.300 -0.040 0.000 1.163 190 P CA 0.466 63.545 63.100 -0.036 0.000 0.889 190 P CB 0.389 32.091 31.700 0.004 0.000 0.790 191 L N -0.312 120.893 121.223 -0.030 0.000 2.056 191 L HA -0.136 4.204 4.340 0.000 0.000 0.207 191 L C 1.629 178.467 176.870 -0.053 0.000 1.078 191 L CA 2.036 56.857 54.840 -0.033 0.000 0.749 191 L CB -1.373 40.674 42.059 -0.020 0.000 0.901 191 L HN -0.134 nan 8.230 nan 0.000 0.433 192 D N -0.768 119.596 120.400 -0.060 0.000 2.104 192 D HA -0.250 4.390 4.640 0.000 0.000 0.194 192 D C 2.125 178.366 176.300 -0.099 0.000 0.994 192 D CA 1.767 55.723 54.000 -0.073 0.000 0.830 192 D CB -0.148 40.609 40.800 -0.072 0.000 0.959 192 D HN 0.349 nan 8.370 nan 0.000 0.452 193 M N 1.006 120.532 119.600 -0.123 0.000 2.175 193 M HA -0.106 4.374 4.480 0.000 0.000 0.264 193 M C 1.873 178.102 176.300 -0.118 0.000 1.063 193 M CA 1.424 56.625 55.300 -0.166 0.000 1.119 193 M CB -0.138 32.308 32.600 -0.256 0.000 1.377 193 M HN -0.046 nan 8.290 nan 0.000 0.415 194 E N 0.072 120.220 120.200 -0.088 0.000 2.058 194 E HA -0.223 4.127 4.350 0.000 0.000 0.194 194 E C 1.913 178.466 176.600 -0.078 0.000 0.997 194 E CA 1.949 58.308 56.400 -0.068 0.000 0.801 194 E CB -0.287 29.376 29.700 -0.062 0.000 0.746 194 E HN 0.660 nan 8.360 nan 0.000 0.450 195 I N 0.500 121.021 120.570 -0.082 0.000 2.202 195 I HA -0.218 3.952 4.170 0.000 0.000 0.242 195 I C 2.607 178.678 176.117 -0.077 0.000 1.091 195 I CA 1.279 62.531 61.300 -0.081 0.000 1.368 195 I CB -0.282 37.675 38.000 -0.072 0.000 1.058 195 I HN 0.183 nan 8.210 nan 0.000 0.410 196 E N 1.606 121.754 120.200 -0.087 0.000 2.058 196 E HA -0.212 4.138 4.350 0.000 0.000 0.194 196 E C 2.176 178.730 176.600 -0.077 0.000 0.997 196 E CA 1.537 57.880 56.400 -0.095 0.000 0.801 196 E CB -0.320 29.298 29.700 -0.138 0.000 0.746 196 E HN 0.378 nan 8.360 nan 0.000 0.450 197 L N 0.378 121.564 121.223 -0.062 0.000 2.012 197 L HA -0.214 4.126 4.340 0.000 0.000 0.210 197 L C 2.273 179.130 176.870 -0.020 0.000 1.073 197 L CA 1.854 56.682 54.840 -0.020 0.000 0.748 197 L CB -0.602 41.467 42.059 0.018 0.000 0.891 197 L HN 0.261 nan 8.230 nan 0.000 0.431 198 N N -0.919 117.757 118.700 -0.040 0.000 2.364 198 N HA -0.161 4.579 4.740 0.000 0.000 0.183 198 N C 1.583 177.067 175.510 -0.044 0.000 1.022 198 N CA 1.471 54.493 53.050 -0.047 0.000 0.883 198 N CB -0.008 38.434 38.487 -0.075 0.000 0.965 198 N HN 0.492 nan 8.380 nan 0.000 0.438 199 T N -1.182 113.345 114.554 -0.045 0.000 3.085 199 T HA 0.107 4.457 4.350 0.000 0.000 0.263 199 T C 0.792 175.477 174.700 -0.026 0.000 1.127 199 T CA 0.114 62.191 62.100 -0.038 0.000 1.103 199 T CB -0.258 68.585 68.868 -0.042 0.000 0.921 199 T HN 0.058 nan 8.240 nan 0.000 0.510 200 I N 3.088 123.647 120.570 -0.019 0.000 2.533 200 I HA 0.223 4.393 4.170 0.000 0.000 0.284 200 I C -2.319 173.797 176.117 -0.002 0.000 1.109 200 I CA -2.470 58.828 61.300 -0.004 0.000 1.412 200 I CB 0.565 38.571 38.000 0.010 0.000 1.396 200 I HN -0.051 nan 8.210 nan 0.000 0.543 201 P HA 0.083 nan 4.420 nan 0.000 0.267 201 P C 0.783 178.084 177.300 0.002 0.000 1.209 201 P CA 0.588 63.686 63.100 -0.004 0.000 0.763 201 P CB 0.740 32.438 31.700 -0.004 0.000 0.816 202 G N 1.697 110.497 108.800 0.000 0.000 2.284 202 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 202 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 202 G C 0.002 174.912 174.900 0.017 0.000 1.009 202 G CA -0.330 44.774 45.100 0.007 0.000 0.625 202 G HN 0.511 nan 8.290 nan 0.000 0.501 203 V N 3.315 123.239 119.914 0.018 0.000 2.455 203 V HA 0.349 4.469 4.120 0.000 0.000 0.273 203 V C 1.607 177.703 176.094 0.003 0.000 1.045 203 V CA -0.207 62.107 62.300 0.023 0.000 0.976 203 V CB 1.285 33.124 31.823 0.026 0.000 0.993 203 V HN 0.263 nan 8.190 nan 0.000 0.475 204 I N 2.623 123.196 120.570 0.005 0.000 2.628 204 I HA 0.232 4.402 4.170 0.000 0.000 0.255 204 I C 0.867 176.970 176.117 -0.023 0.000 1.119 204 I CA 0.931 62.224 61.300 -0.012 0.000 1.448 204 I CB 0.045 38.042 38.000 -0.006 0.000 1.133 204 I HN 0.700 nan 8.210 nan 0.000 0.438 205 E N 1.162 121.359 120.200 -0.005 0.000 2.401 205 E HA 0.300 4.650 4.350 0.000 0.000 0.280 205 E C -1.371 175.243 176.600 0.024 0.000 1.039 205 E CA -0.696 55.694 56.400 -0.017 0.000 0.814 205 E CB 1.463 31.152 29.700 -0.019 0.000 1.275 205 E HN 0.225 nan 8.360 nan 0.000 0.448 206 N N 0.456 119.169 118.700 0.022 0.000 2.380 206 N HA 0.414 5.154 4.740 0.000 0.000 0.290 206 N C 0.245 175.849 175.510 0.156 0.000 1.236 206 N CA -0.492 52.607 53.050 0.081 0.000 0.780 206 N CB 1.771 40.302 38.487 0.072 0.000 1.438 206 N HN 0.500 nan 8.380 nan 0.000 0.491 207 G N 0.109 109.034 108.800 0.208 0.000 3.026 207 G HA2 0.147 4.107 3.960 0.000 0.000 0.208 207 G HA3 0.147 4.107 3.960 0.000 0.000 0.208 207 G C 0.436 175.564 174.900 0.381 0.000 1.169 207 G CA -0.154 45.136 45.100 0.316 0.000 0.788 207 G HN 0.579 nan 8.290 nan 0.000 0.533 208 I N 1.055 121.790 120.570 0.275 0.000 2.396 208 I HA 0.231 4.401 4.170 0.000 0.000 0.289 208 I C -0.721 175.593 176.117 0.328 0.000 1.056 208 I CA -0.432 61.011 61.300 0.239 0.000 1.365 208 I CB 0.908 38.963 38.000 0.092 0.000 1.407 208 I HN -0.126 nan 8.210 nan 0.000 0.509 209 F N 6.068 126.047 119.950 0.049 0.000 2.359 209 F HA 0.527 5.054 4.527 0.000 0.000 0.370 209 F C 0.533 176.375 175.800 0.070 0.000 1.077 209 F CA -0.721 57.326 58.000 0.079 0.000 1.136 209 F CB 0.968 40.056 39.000 0.148 0.000 1.387 209 F HN 0.394 nan 8.300 nan 0.000 0.468 210 A N 1.585 124.488 122.820 0.139 0.000 2.312 210 A HA 0.540 4.860 4.320 0.000 0.000 0.328 210 A C 0.280 177.914 177.584 0.084 0.000 1.158 210 A CA -0.620 51.472 52.037 0.092 0.000 0.821 210 A CB 0.370 19.394 19.000 0.039 0.000 1.170 210 A HN 0.676 nan 8.150 nan 0.000 0.490 211 D N 0.377 120.822 120.400 0.075 0.000 2.720 211 D HA -0.190 4.450 4.640 0.000 0.000 0.229 211 D C 0.294 176.657 176.300 0.104 0.000 1.198 211 D CA 1.480 55.521 54.000 0.069 0.000 0.639 211 D CB -0.512 40.314 40.800 0.044 0.000 1.003 211 D HN 0.657 nan 8.370 nan 0.000 0.411 212 I N -1.868 118.800 120.570 0.164 0.000 4.706 212 I HA 0.134 4.304 4.170 0.000 0.000 0.321 212 I C 0.593 176.911 176.117 0.334 0.000 1.249 212 I CA 0.090 61.543 61.300 0.254 0.000 1.321 212 I CB 0.381 38.570 38.000 0.314 0.000 1.342 212 I HN 0.057 nan 8.210 nan 0.000 0.463 213 A N 1.280 124.223 122.820 0.204 0.000 2.477 213 A HA 0.110 4.430 4.320 0.000 0.000 0.246 213 A C 0.285 177.831 177.584 -0.063 0.000 1.078 213 A CA 0.315 52.287 52.037 -0.109 0.000 0.770 213 A CB 0.096 18.921 19.000 -0.292 0.000 1.011 213 A HN 0.462 nan 8.150 nan 0.000 0.494 214 D N 0.662 120.997 120.400 -0.109 0.000 2.379 214 D HA 0.230 4.870 4.640 0.000 0.000 0.218 214 D C -0.006 176.215 176.300 -0.132 0.000 1.006 214 D CA 1.111 55.067 54.000 -0.073 0.000 0.893 214 D CB 0.399 41.179 40.800 -0.033 0.000 1.019 214 D HN 0.544 nan 8.370 nan 0.000 0.503 215 I N 1.044 121.479 120.570 -0.226 0.000 2.644 215 I HA 0.177 4.348 4.170 0.000 0.000 0.291 215 I C -1.158 174.783 176.117 -0.293 0.000 1.180 215 I CA -0.779 60.376 61.300 -0.242 0.000 1.040 215 I CB 3.231 41.034 38.000 -0.328 0.000 1.255 215 I HN -0.405 nan 8.210 nan 0.000 0.422 216 V N 6.619 126.402 119.914 -0.217 0.000 2.384 216 V HA 0.459 4.579 4.120 0.000 0.000 0.287 216 V C 0.009 176.012 176.094 -0.151 0.000 1.020 216 V CA -0.416 61.760 62.300 -0.208 0.000 0.850 216 V CB 1.848 33.572 31.823 -0.166 0.000 0.987 216 V HN 0.462 nan 8.190 nan 0.000 0.436 217 I N 5.542 126.020 120.570 -0.153 0.000 2.307 217 I HA 0.351 4.521 4.170 0.000 0.000 0.289 217 I C -0.405 175.672 176.117 -0.067 0.000 1.021 217 I CA -0.474 60.773 61.300 -0.088 0.000 1.224 217 I CB 1.536 39.492 38.000 -0.073 0.000 1.376 217 I HN 0.290 nan 8.210 nan 0.000 0.470 218 V N 5.672 125.558 119.914 -0.047 0.000 2.394 218 V HA 0.419 4.539 4.120 0.000 0.000 0.282 218 V C 0.829 176.908 176.094 -0.025 0.000 1.031 218 V CA -0.649 61.627 62.300 -0.040 0.000 0.881 218 V CB 1.450 33.249 31.823 -0.039 0.000 0.982 218 V HN 0.858 nan 8.190 nan 0.000 0.451 219 G N 2.375 111.161 108.800 -0.024 0.000 2.364 219 G HA2 0.460 4.420 3.960 0.000 0.000 0.267 219 G HA3 0.460 4.420 3.960 0.000 0.000 0.267 219 G C -0.033 174.855 174.900 -0.020 0.000 1.233 219 G CA -0.002 45.086 45.100 -0.020 0.000 0.885 219 G HN 0.732 nan 8.290 nan 0.000 0.490 220 T N 0.349 114.893 114.554 -0.017 0.000 2.841 220 T HA 0.534 4.884 4.350 0.000 0.000 0.285 220 T C 1.737 176.429 174.700 -0.014 0.000 0.991 220 T CA 0.796 62.886 62.100 -0.015 0.000 0.966 220 T CB 1.144 70.004 68.868 -0.013 0.000 0.962 220 T HN 0.997 nan 8.240 nan 0.000 0.438 221 R N 3.726 124.218 120.500 -0.014 0.000 2.261 221 R HA -0.247 4.093 4.340 0.000 0.000 0.241 221 R C 1.708 178.001 176.300 -0.011 0.000 1.113 221 R CA 3.279 59.371 56.100 -0.012 0.000 0.908 221 R CB -2.315 27.979 30.300 -0.011 0.000 0.938 221 R HN 0.960 nan 8.270 nan 0.000 0.427 222 E N -1.548 118.646 120.200 -0.010 0.000 2.124 222 E HA -0.229 4.121 4.350 0.000 0.000 0.244 222 E C 1.827 178.421 176.600 -0.009 0.000 1.019 222 E CA 2.450 58.845 56.400 -0.008 0.000 0.941 222 E CB -0.402 29.294 29.700 -0.007 0.000 0.851 222 E HN 0.777 nan 8.360 nan 0.000 0.537 223 G N -0.875 107.919 108.800 -0.009 0.000 4.105 223 G HA2 0.275 4.235 3.960 0.000 0.000 0.172 223 G HA3 0.275 4.235 3.960 0.000 0.000 0.172 223 G C -0.317 174.578 174.900 -0.007 0.000 1.315 223 G CA 0.443 45.537 45.100 -0.009 0.000 0.994 223 G HN 0.404 nan 8.290 nan 0.000 0.441 224 V N -0.005 119.908 119.914 -0.003 0.000 3.282 224 V HA 0.790 4.910 4.120 0.000 0.000 0.295 224 V C -2.205 173.891 176.094 0.004 0.000 1.451 224 V CA -0.344 61.957 62.300 0.001 0.000 1.062 224 V CB 2.313 34.143 31.823 0.011 0.000 1.128 224 V HN 0.634 nan 8.190 nan 0.000 0.456 225 K N 3.183 123.586 120.400 0.005 0.000 2.592 225 K HA 0.405 4.725 4.320 0.000 0.000 0.265 225 K C -1.542 175.059 176.600 0.001 0.000 1.006 225 K CA -0.628 55.661 56.287 0.003 0.000 0.907 225 K CB 1.409 33.905 32.500 -0.007 0.000 1.309 225 K HN 0.817 nan 8.250 nan 0.000 0.452 226 K N 5.966 126.375 120.400 0.016 0.000 2.264 226 K HA 0.347 4.667 4.320 0.000 0.000 0.277 226 K C -0.733 175.861 176.600 -0.009 0.000 1.067 226 K CA -0.698 55.595 56.287 0.010 0.000 0.900 226 K CB 0.793 33.335 32.500 0.070 0.000 1.124 226 K HN 0.354 nan 8.250 nan 0.000 0.469 227 L N 3.574 124.773 121.223 -0.039 0.000 2.325 227 L HA 0.411 4.751 4.340 0.000 0.000 0.279 227 L C 0.071 176.909 176.870 -0.053 0.000 1.054 227 L CA -0.474 54.342 54.840 -0.041 0.000 0.804 227 L CB 1.108 43.137 42.059 -0.050 0.000 1.200 227 L HN 0.845 nan 8.230 nan 0.000 0.436 228 E N 2.459 122.637 120.200 -0.036 0.000 2.407 228 E HA 0.459 4.809 4.350 0.000 0.000 0.279 228 E C -1.518 175.069 176.600 -0.022 0.000 1.012 228 E CA -1.179 55.199 56.400 -0.037 0.000 0.800 228 E CB 1.884 31.567 29.700 -0.028 0.000 1.276 228 E HN 0.429 nan 8.360 nan 0.000 0.452 229 R N 0.000 120.488 120.500 -0.019 0.000 2.786 229 R HA 0.000 4.340 4.340 0.000 0.000 0.208 229 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 229 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535