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 2zgb_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.013 38.000 0.021 0.000 1.214 17 V N 6.872 126.822 119.914 0.060 0.000 2.394 17 V HA 0.532 4.620 4.120 -0.052 0.000 0.282 17 V C 0.772 176.898 176.094 0.053 0.000 1.031 17 V CA 0.334 62.666 62.300 0.052 0.000 0.881 17 V CB 1.048 32.903 31.823 0.053 0.000 0.982 17 V HN 0.849 nan 8.190 nan 0.000 0.451 18 E N 3.058 123.282 120.200 0.040 0.000 2.637 18 E HA -0.167 4.152 4.350 -0.052 0.000 0.265 18 E C 0.388 177.011 176.600 0.039 0.000 1.073 18 E CA 0.996 57.417 56.400 0.035 0.000 0.778 18 E CB -1.536 28.186 29.700 0.037 0.000 1.362 18 E HN 1.059 nan 8.360 nan 0.000 0.413 19 G N -0.564 108.256 108.800 0.033 0.000 2.641 19 G HA2 0.632 4.560 3.960 -0.052 0.000 0.239 19 G HA3 0.632 4.560 3.960 -0.052 0.000 0.239 19 G C -0.152 174.756 174.900 0.013 0.000 1.402 19 G CA 0.161 45.276 45.100 0.026 0.000 1.046 19 G HN 0.113 nan 8.290 nan 0.000 0.565 20 S N -0.827 114.874 115.700 0.002 0.000 2.627 20 S HA 0.451 4.889 4.470 -0.052 0.000 0.283 20 S C -1.567 173.027 174.600 -0.010 0.000 1.127 20 S CA -0.653 57.547 58.200 0.000 0.000 0.863 20 S CB 1.865 65.067 63.200 0.005 0.000 1.121 20 S HN 0.486 nan 8.310 nan 0.000 0.479 21 D N 2.115 122.516 120.400 0.001 0.000 2.455 21 D HA 0.411 5.020 4.640 -0.052 0.000 0.241 21 D C 0.322 176.635 176.300 0.022 0.000 1.138 21 D CA 0.214 54.219 54.000 0.008 0.000 0.877 21 D CB 0.565 41.392 40.800 0.044 0.000 1.187 21 D HN 0.659 nan 8.370 nan 0.000 0.451 22 A N 2.928 125.762 122.820 0.024 0.000 2.483 22 A HA 0.076 4.365 4.320 -0.052 0.000 0.238 22 A C 0.575 178.209 177.584 0.084 0.000 1.070 22 A CA -0.146 51.909 52.037 0.030 0.000 0.770 22 A CB 0.165 19.173 19.000 0.013 0.000 1.008 22 A HN 0.544 nan 8.150 nan 0.000 0.497 23 E N 0.631 120.823 120.200 -0.013 0.000 2.373 23 E HA 0.199 4.517 4.350 -0.052 0.000 0.263 23 E C -0.195 176.327 176.600 -0.129 0.000 1.073 23 E CA -0.617 55.748 56.400 -0.058 0.000 0.894 23 E CB 0.486 30.147 29.700 -0.065 0.000 1.008 23 E HN 0.457 nan 8.360 nan 0.000 0.420 24 I N 1.891 122.340 120.570 -0.201 0.000 2.683 24 I HA -0.036 4.103 4.170 -0.052 0.000 0.286 24 I C 1.560 177.607 176.117 -0.116 0.000 1.175 24 I CA 1.010 62.175 61.300 -0.226 0.000 1.429 24 I CB -0.479 37.423 38.000 -0.164 0.000 1.371 24 I HN 0.909 nan 8.210 nan 0.000 0.569 25 G N 5.423 114.178 108.800 -0.076 0.000 2.155 25 G HA2 -0.360 3.568 3.960 -0.052 0.000 0.257 25 G HA3 -0.360 3.568 3.960 -0.052 0.000 0.257 25 G C 1.030 175.761 174.900 -0.282 0.000 0.983 25 G CA 0.662 45.677 45.100 -0.141 0.000 0.676 25 G HN 0.618 nan 8.290 nan 0.000 0.528 26 M N -0.026 119.411 119.600 -0.272 0.000 2.296 26 M HA 0.185 4.633 4.480 -0.052 0.000 0.265 26 M C 1.468 177.402 176.300 -0.611 0.000 1.064 26 M CA 1.895 56.984 55.300 -0.351 0.000 1.109 26 M CB 0.234 32.689 32.600 -0.242 0.000 1.396 26 M HN 0.333 nan 8.290 nan 0.000 0.430 27 S N 0.319 115.621 115.700 -0.665 0.000 2.235 27 S HA 0.332 4.771 4.470 -0.052 0.000 0.152 27 S C -2.013 171.918 174.600 -1.115 0.000 1.649 27 S CA -1.232 56.339 58.200 -1.048 0.000 1.277 27 S CB 0.540 63.401 63.200 -0.565 0.000 1.299 27 S HN 0.224 nan 8.310 nan 0.000 0.388 28 P HA 0.082 nan 4.420 nan 0.000 0.242 28 P C 0.642 177.754 177.300 -0.312 0.000 1.197 28 P CA 0.158 62.928 63.100 -0.551 0.000 0.765 28 P CB -0.326 31.127 31.700 -0.411 0.000 0.936 29 W N -0.727 120.557 121.300 -0.027 0.000 3.256 29 W HA 0.392 5.026 4.660 -0.044 0.000 0.269 29 W C 0.654 177.196 176.519 0.039 0.000 1.310 29 W CA -0.621 56.723 57.345 -0.002 0.000 1.673 29 W CB -1.402 28.050 29.460 -0.013 0.000 1.115 29 W HN -0.137 nan 8.180 nan 0.000 0.686 30 Q N 2.020 121.839 119.800 0.031 0.000 2.311 30 Q HA 0.316 4.624 4.340 -0.052 0.000 0.272 30 Q C -0.774 175.366 176.000 0.233 0.000 1.012 30 Q CA 0.234 56.107 55.803 0.118 0.000 0.891 30 Q CB 0.975 29.671 28.738 -0.070 0.000 1.201 30 Q HN 0.100 nan 8.270 nan 0.000 0.391 31 V N 5.512 125.601 119.914 0.293 0.000 2.680 31 V HA 0.422 4.510 4.120 -0.052 0.000 0.309 31 V C -0.458 175.880 176.094 0.406 0.000 1.052 31 V CA -0.853 61.630 62.300 0.304 0.000 0.908 31 V CB 1.902 33.864 31.823 0.232 0.000 1.001 31 V HN 0.931 nan 8.190 nan 0.000 0.431 32 M N 5.043 124.827 119.600 0.307 0.000 2.129 32 M HA 0.551 4.999 4.480 -0.052 0.000 0.348 32 M C -1.400 175.000 176.300 0.167 0.000 1.116 32 M CA -0.551 54.879 55.300 0.216 0.000 1.022 32 M CB 1.038 33.508 32.600 -0.216 0.000 1.599 32 M HN 0.571 nan 8.290 nan 0.000 0.449 33 L N 5.676 127.011 121.223 0.186 0.000 2.319 33 L HA 0.375 4.683 4.340 -0.052 0.000 0.280 33 L C -1.244 175.738 176.870 0.188 0.000 1.099 33 L CA -0.007 54.927 54.840 0.156 0.000 0.828 33 L CB 0.674 42.801 42.059 0.114 0.000 1.150 33 L HN 0.672 nan 8.230 nan 0.000 0.442 34 F N 4.477 124.422 119.950 -0.007 0.000 2.518 34 F HA 0.461 4.965 4.527 -0.037 0.000 0.323 34 F C 0.438 176.225 175.800 -0.022 0.000 1.129 34 F CA -0.690 57.293 58.000 -0.029 0.000 0.920 34 F CB 1.185 40.156 39.000 -0.048 0.000 1.160 34 F HN 0.421 nan 8.300 nan 0.000 0.440 35 R N 1.827 121.997 120.500 -0.551 0.000 2.983 35 R HA 0.283 4.592 4.340 -0.052 0.000 0.241 35 R C -0.160 175.887 176.300 -0.422 0.000 1.202 35 R CA -0.338 55.528 56.100 -0.391 0.000 1.080 35 R CB 0.356 30.456 30.300 -0.335 0.000 1.019 35 R HN 0.651 nan 8.270 nan 0.000 0.527 36 S N 2.091 117.727 115.700 -0.107 0.000 2.506 36 S HA 0.087 4.526 4.470 -0.052 0.000 0.291 36 S C -1.969 172.577 174.600 -0.091 0.000 1.230 36 S CA -1.052 57.099 58.200 -0.082 0.000 1.107 36 S CB 0.248 63.419 63.200 -0.047 0.000 0.942 36 S HN 0.303 nan 8.310 nan 0.000 0.502 37 P HA 0.112 nan 4.420 nan 0.000 0.275 37 P C -0.752 176.431 177.300 -0.194 0.000 1.227 37 P CA -0.495 62.542 63.100 -0.106 0.000 0.781 37 P CB 0.476 32.126 31.700 -0.084 0.000 0.906 38 Q N 2.531 122.227 119.800 -0.173 0.000 2.262 38 Q HA 0.119 4.427 4.340 -0.052 0.000 0.272 38 Q C 0.448 176.181 176.000 -0.445 0.000 1.076 38 Q CA 0.539 56.126 55.803 -0.360 0.000 0.905 38 Q CB 0.374 29.153 28.738 0.068 0.000 1.182 38 Q HN 0.601 nan 8.270 nan 0.000 0.390 39 E N 1.282 120.959 120.200 -0.873 0.000 2.423 39 E HA 0.374 4.692 4.350 -0.052 0.000 0.280 39 E C -1.424 174.886 176.600 -0.483 0.000 1.030 39 E CA -1.046 55.078 56.400 -0.460 0.000 0.812 39 E CB 0.875 30.437 29.700 -0.229 0.000 1.313 39 E HN 0.329 nan 8.360 nan 0.000 0.456 40 L N 1.743 122.903 121.223 -0.104 0.000 2.410 40 L HA 0.108 4.416 4.340 -0.052 0.000 0.273 40 L C -0.309 176.550 176.870 -0.017 0.000 1.152 40 L CA -0.171 54.681 54.840 0.021 0.000 0.855 40 L CB 0.660 42.767 42.059 0.081 0.000 1.129 40 L HN 0.724 nan 8.230 nan 0.000 0.463 41 L N 4.463 125.693 121.223 0.011 0.000 2.388 41 L HA 0.338 4.646 4.340 -0.052 0.000 0.209 41 L C 0.249 177.156 176.870 0.063 0.000 1.061 41 L CA 0.538 55.385 54.840 0.012 0.000 0.834 41 L CB -0.139 41.914 42.059 -0.010 0.000 1.029 41 L HN 0.796 nan 8.230 nan 0.000 0.473 42 c N -2.926 115.738 118.600 0.107 0.000 3.231 42 c HA 0.599 5.137 4.570 -0.052 0.000 0.343 42 c C 0.439 174.649 174.090 0.200 0.000 1.349 42 c CA -0.940 55.463 56.329 0.124 0.000 1.209 42 c CB 0.905 43.449 42.510 0.056 0.000 1.475 42 c HN 0.439 nan 8.230 nan 0.000 0.460 43 G N 0.188 109.110 108.800 0.203 0.000 2.535 43 G HA2 0.919 4.848 3.960 -0.052 0.000 0.303 43 G HA3 0.919 4.848 3.960 -0.052 0.000 0.303 43 G C -0.571 174.447 174.900 0.197 0.000 1.237 43 G CA 0.412 45.662 45.100 0.250 0.000 0.986 43 G HN 1.854 nan 8.290 nan 0.000 0.494 44 A N -1.158 121.792 122.820 0.218 0.000 2.490 44 A HA 0.786 5.074 4.320 -0.052 0.000 0.292 44 A C -0.485 177.234 177.584 0.226 0.000 1.047 44 A CA 0.188 52.345 52.037 0.201 0.000 0.632 44 A CB 0.799 19.911 19.000 0.187 0.000 1.323 44 A HN 2.178 nan 8.150 nan 0.000 0.448 45 S N -0.591 115.244 115.700 0.225 0.000 2.546 45 S HA 0.690 5.129 4.470 -0.052 0.000 0.274 45 S C -1.211 173.533 174.600 0.239 0.000 1.121 45 S CA -0.582 57.769 58.200 0.252 0.000 0.887 45 S CB 1.434 64.771 63.200 0.228 0.000 1.094 45 S HN 1.923 nan 8.310 nan 0.000 0.474 46 L N 3.152 124.532 121.223 0.261 0.000 2.281 46 L HA 0.565 4.874 4.340 -0.052 0.000 0.285 46 L C 0.476 177.458 176.870 0.187 0.000 1.074 46 L CA -0.276 54.700 54.840 0.227 0.000 0.817 46 L CB 0.487 42.673 42.059 0.211 0.000 1.168 46 L HN 0.864 nan 8.230 nan 0.000 0.434 47 I N 1.126 121.815 120.570 0.198 0.000 4.139 47 I HA 0.437 4.575 4.170 -0.052 0.000 0.335 47 I C 0.311 176.529 176.117 0.169 0.000 1.327 47 I CA 0.237 61.624 61.300 0.147 0.000 1.112 47 I CB 0.108 38.192 38.000 0.139 0.000 1.058 47 I HN 0.589 nan 8.210 nan 0.000 0.396 48 S N 0.424 116.276 115.700 0.254 0.000 2.683 48 S HA 0.188 4.626 4.470 -0.052 0.000 0.269 48 S C -0.227 174.602 174.600 0.382 0.000 1.165 48 S CA -0.006 58.381 58.200 0.312 0.000 0.840 48 S CB 0.845 64.243 63.200 0.329 0.000 1.169 48 S HN 0.257 nan 8.310 nan 0.000 0.490 49 D N -0.385 120.236 120.400 0.369 0.000 2.363 49 D HA 0.134 4.742 4.640 -0.052 0.000 0.226 49 D C 1.257 177.623 176.300 0.110 0.000 1.020 49 D CA 1.091 55.233 54.000 0.237 0.000 0.892 49 D CB -0.361 40.361 40.800 -0.130 0.000 0.900 49 D HN 0.792 nan 8.370 nan 0.000 0.531 50 R N -0.817 119.741 120.500 0.096 0.000 2.549 50 R HA 0.362 4.671 4.340 -0.052 0.000 0.361 50 R C -0.598 175.538 176.300 -0.272 0.000 0.969 50 R CA -0.409 55.627 56.100 -0.107 0.000 1.158 50 R CB -0.951 29.216 30.300 -0.220 0.000 1.456 50 R HN 0.169 nan 8.270 nan 0.000 0.540 51 W N -0.607 120.757 121.300 0.107 0.000 2.702 51 W HA 0.681 5.310 4.660 -0.052 0.000 0.331 51 W C -0.573 176.015 176.519 0.116 0.000 1.049 51 W CA -0.989 56.417 57.345 0.103 0.000 1.230 51 W CB 2.456 31.963 29.460 0.079 0.000 1.408 51 W HN -0.098 nan 8.180 nan 0.000 0.492 52 V N 4.633 124.768 119.914 0.369 0.000 2.540 52 V HA 0.431 4.520 4.120 -0.052 0.000 0.302 52 V C -0.891 175.380 176.094 0.295 0.000 1.035 52 V CA -1.064 61.403 62.300 0.278 0.000 0.873 52 V CB 1.576 33.520 31.823 0.203 0.000 0.992 52 V HN 0.348 nan 8.190 nan 0.000 0.428 53 L N 4.233 125.608 121.223 0.252 0.000 2.309 53 L HA 0.882 5.191 4.340 -0.052 0.000 0.282 53 L C 0.007 177.000 176.870 0.206 0.000 1.036 53 L CA 0.974 55.957 54.840 0.238 0.000 0.806 53 L CB 1.851 44.039 42.059 0.215 0.000 1.220 53 L HN 0.865 nan 8.230 nan 0.000 0.429 54 T N 2.701 117.368 114.554 0.189 0.000 2.645 54 T HA 0.787 5.106 4.350 -0.052 0.000 0.300 54 T C -1.373 173.378 174.700 0.085 0.000 1.210 54 T CA -0.067 62.111 62.100 0.130 0.000 1.034 54 T CB 1.127 70.055 68.868 0.100 0.000 1.537 54 T HN 0.850 nan 8.240 nan 0.000 0.492 55 A N 0.714 123.532 122.820 -0.004 0.000 2.328 55 A HA 0.691 4.980 4.320 -0.052 0.000 0.284 55 A C 1.521 178.997 177.584 -0.181 0.000 1.160 55 A CA 0.307 52.294 52.037 -0.083 0.000 0.818 55 A CB 0.165 19.038 19.000 -0.211 0.000 1.087 55 A HN 1.186 nan 8.150 nan 0.000 0.504 56 A N 1.643 124.308 122.820 -0.259 0.000 1.948 56 A HA -0.210 4.078 4.320 -0.052 0.000 0.220 56 A C 1.818 179.185 177.584 -0.361 0.000 1.177 56 A CA 1.932 53.679 52.037 -0.483 0.000 0.636 56 A CB -1.045 17.239 19.000 -1.193 0.000 0.815 56 A HN 1.116 nan 8.150 nan 0.000 0.449 57 H N -1.911 117.044 119.070 -0.192 0.000 2.545 57 H HA -0.058 4.467 4.556 -0.052 0.000 0.282 57 H C 1.804 177.158 175.328 0.043 0.000 1.020 57 H CA 1.274 57.359 56.048 0.062 0.000 1.243 57 H CB -0.758 29.116 29.762 0.187 0.000 1.377 57 H HN 0.428 nan 8.280 nan 0.000 0.581 58 c N 1.142 119.542 118.600 -0.335 0.000 2.432 58 c HA 0.162 4.701 4.570 -0.052 0.000 0.280 58 c C 1.517 175.570 174.090 -0.061 0.000 1.353 58 c CA -0.015 56.200 56.329 -0.189 0.000 1.766 58 c CB -0.716 41.683 42.510 -0.185 0.000 1.924 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N -0.646 120.545 121.223 -0.053 0.000 2.332 59 L HA 0.419 4.727 4.340 -0.052 0.000 0.269 59 L C 0.429 177.292 176.870 -0.011 0.000 1.016 59 L CA -0.056 54.770 54.840 -0.025 0.000 0.809 59 L CB 1.033 43.080 42.059 -0.019 0.000 1.280 59 L HN -0.086 nan 8.230 nan 0.000 0.447 60 T N -1.204 113.329 114.554 -0.034 0.000 2.912 60 T HA 0.158 4.477 4.350 -0.052 0.000 0.280 60 T C 0.858 175.536 174.700 -0.037 0.000 0.989 60 T CA -0.326 61.751 62.100 -0.038 0.000 0.995 60 T CB 1.226 70.072 68.868 -0.038 0.000 1.077 60 T HN 0.647 nan 8.240 nan 0.000 0.531 61 E N 1.398 121.570 120.200 -0.047 0.000 2.065 61 E HA -0.159 4.160 4.350 -0.052 0.000 0.201 61 E C 1.843 178.425 176.600 -0.030 0.000 1.016 61 E CA 2.078 58.450 56.400 -0.046 0.000 0.818 61 E CB -0.301 29.360 29.700 -0.064 0.000 0.749 61 E HN 0.642 nan 8.360 nan 0.000 0.453 62 N N 0.319 119.001 118.700 -0.031 0.000 2.573 62 N HA -0.087 4.622 4.740 -0.052 0.000 0.187 62 N C 0.410 175.908 175.510 -0.019 0.000 1.107 62 N CA 0.628 53.664 53.050 -0.023 0.000 0.918 62 N CB 0.177 38.649 38.487 -0.024 0.000 0.966 62 N HN 0.121 nan 8.380 nan 0.000 0.448 63 D N -0.111 120.275 120.400 -0.023 0.000 2.355 63 D HA 0.086 4.695 4.640 -0.052 0.000 0.218 63 D C 0.081 176.369 176.300 -0.021 0.000 1.004 63 D CA 0.639 54.623 54.000 -0.027 0.000 0.880 63 D CB 0.503 41.282 40.800 -0.034 0.000 0.911 63 D HN 0.253 nan 8.370 nan 0.000 0.528 64 L N -0.114 121.107 121.223 -0.003 0.000 2.350 64 L HA 0.522 4.831 4.340 -0.052 0.000 0.260 64 L C -0.646 176.255 176.870 0.051 0.000 1.015 64 L CA -0.870 53.983 54.840 0.021 0.000 0.821 64 L CB 2.410 44.480 42.059 0.018 0.000 1.370 64 L HN -0.321 nan 8.230 nan 0.000 0.416 65 L N 0.864 122.149 121.223 0.104 0.000 2.350 65 L HA 0.664 4.973 4.340 -0.052 0.000 0.260 65 L C -0.968 175.974 176.870 0.120 0.000 1.015 65 L CA -0.971 53.935 54.840 0.111 0.000 0.821 65 L CB 2.656 44.801 42.059 0.143 0.000 1.370 65 L HN 0.181 nan 8.230 nan 0.000 0.416 66 V N 1.928 121.891 119.914 0.082 0.000 2.398 66 V HA 0.474 4.563 4.120 -0.052 0.000 0.286 66 V C -0.356 175.770 176.094 0.054 0.000 1.026 66 V CA -0.484 61.867 62.300 0.085 0.000 0.868 66 V CB 1.729 33.602 31.823 0.084 0.000 0.982 66 V HN 0.638 nan 8.190 nan 0.000 0.443 67 R N 5.822 126.344 120.500 0.037 0.000 2.310 67 R HA 0.688 4.997 4.340 -0.052 0.000 0.324 67 R C -1.117 175.207 176.300 0.040 0.000 0.955 67 R CA -0.400 55.690 56.100 -0.017 0.000 0.830 67 R CB 1.674 31.882 30.300 -0.153 0.000 1.154 67 R HN 0.578 nan 8.270 nan 0.000 0.458 68 I N 0.532 121.137 120.570 0.059 0.000 2.603 68 I HA 0.433 4.571 4.170 -0.052 0.000 0.300 68 I C 1.019 177.191 176.117 0.092 0.000 1.017 68 I CA -0.571 60.793 61.300 0.108 0.000 1.098 68 I CB 2.132 40.207 38.000 0.124 0.000 1.279 68 I HN 0.870 nan 8.210 nan 0.000 0.437 69 G N 3.082 111.954 108.800 0.119 0.000 2.143 69 G HA2 -0.220 3.708 3.960 -0.052 0.000 0.249 69 G HA3 -0.220 3.708 3.960 -0.052 0.000 0.249 69 G C 0.130 175.079 174.900 0.082 0.000 0.981 69 G CA -0.277 44.889 45.100 0.110 0.000 0.665 69 G HN 0.585 nan 8.290 nan 0.000 0.528 70 K N -1.217 119.271 120.400 0.148 0.000 2.126 70 K HA 0.582 4.870 4.320 -0.052 0.000 0.257 70 K C 0.778 177.598 176.600 0.367 0.000 1.007 70 K CA -0.189 56.196 56.287 0.165 0.000 0.928 70 K CB 1.094 33.617 32.500 0.039 0.000 1.013 70 K HN 0.335 nan 8.250 nan 0.000 0.473 71 H N -0.452 118.728 119.070 0.184 0.000 2.010 71 H HA 0.117 4.629 4.556 -0.073 0.000 0.175 71 H C 0.081 175.589 175.328 0.300 0.000 0.966 71 H CA 0.226 56.401 56.048 0.212 0.000 1.080 71 H CB 0.161 29.947 29.762 0.040 0.000 1.072 71 H HN 0.481 nan 8.280 nan 0.000 0.373 72 S N 0.882 116.621 115.700 0.065 0.000 2.558 72 S HA 0.004 4.442 4.470 -0.052 0.000 0.288 72 S C 1.537 176.081 174.600 -0.092 0.000 1.318 72 S CA 0.179 58.365 58.200 -0.023 0.000 1.056 72 S CB 0.577 63.757 63.200 -0.033 0.000 0.853 72 S HN 0.543 nan 8.310 nan 0.000 0.505 73 R N 1.950 122.390 120.500 -0.102 0.000 2.061 73 R HA -0.075 4.234 4.340 -0.052 0.000 0.230 73 R C 2.142 178.267 176.300 -0.292 0.000 1.140 73 R CA 2.186 58.060 56.100 -0.376 0.000 0.940 73 R CB -0.843 29.417 30.300 -0.067 0.000 0.839 73 R HN 0.851 nan 8.270 nan 0.000 0.429 74 T N -2.423 112.056 114.554 -0.126 0.000 3.037 74 T HA 0.259 4.577 4.350 -0.052 0.000 0.252 74 T C 1.061 175.724 174.700 -0.063 0.000 1.073 74 T CA 0.273 62.331 62.100 -0.070 0.000 1.091 74 T CB -0.225 68.634 68.868 -0.016 0.000 0.935 74 T HN 0.313 nan 8.240 nan 0.000 0.488 75 R N 0.498 120.955 120.500 -0.071 0.000 2.490 75 R HA 0.567 4.875 4.340 -0.052 0.000 0.280 75 R C -0.072 176.200 176.300 -0.046 0.000 1.077 75 R CA -0.642 55.433 56.100 -0.041 0.000 1.065 75 R CB -0.580 29.695 30.300 -0.042 0.000 1.003 75 R HN 0.553 nan 8.270 nan 0.000 0.470 76 Y N 1.050 121.279 120.300 -0.117 0.000 2.455 76 Y HA 0.615 5.143 4.550 -0.037 0.000 0.398 76 Y C 0.586 176.422 175.900 -0.106 0.000 1.386 76 Y CA -0.578 57.441 58.100 -0.135 0.000 1.816 76 Y CB 0.858 39.247 38.460 -0.118 0.000 1.740 76 Y HN 0.823 nan 8.280 nan 0.000 0.612 77 R N 1.226 121.304 120.500 -0.703 0.000 2.633 77 R HA 0.206 4.514 4.340 -0.052 0.000 0.256 77 R C -1.138 175.007 176.300 -0.258 0.000 1.131 77 R CA -0.198 55.614 56.100 -0.479 0.000 0.994 77 R CB 0.468 30.672 30.300 -0.161 0.000 1.261 77 R HN 0.836 nan 8.270 nan 0.000 0.446 78 N N 2.001 120.597 118.700 -0.172 0.000 2.925 78 N HA -0.191 4.517 4.740 -0.052 0.000 0.244 78 N C -0.146 175.297 175.510 -0.113 0.000 1.000 78 N CA 1.951 54.944 53.050 -0.095 0.000 0.895 78 N CB -1.060 37.386 38.487 -0.068 0.000 1.119 78 N HN 0.648 nan 8.380 nan 0.000 0.569 79 I N -0.692 119.763 120.570 -0.192 0.000 3.859 79 I HA 0.037 4.175 4.170 -0.052 0.000 0.266 79 I C 0.808 176.837 176.117 -0.148 0.000 1.132 79 I CA -0.260 60.900 61.300 -0.233 0.000 1.361 79 I CB 0.095 37.824 38.000 -0.452 0.000 1.690 79 I HN 0.125 nan 8.210 nan 0.000 0.424 80 E N 3.384 123.462 120.200 -0.205 0.000 2.392 80 E HA 0.266 4.585 4.350 -0.052 0.000 0.259 80 E C -0.799 175.771 176.600 -0.051 0.000 1.108 80 E CA -0.364 55.966 56.400 -0.117 0.000 0.916 80 E CB 0.826 30.427 29.700 -0.166 0.000 0.989 80 E HN -0.059 nan 8.360 nan 0.000 0.432 81 K N 2.059 122.464 120.400 0.009 0.000 2.371 81 K HA 0.482 4.770 4.320 -0.052 0.000 0.251 81 K C -0.669 175.954 176.600 0.038 0.000 0.934 81 K CA -0.691 55.619 56.287 0.039 0.000 0.798 81 K CB 1.838 34.373 32.500 0.059 0.000 1.204 81 K HN 0.567 nan 8.250 nan 0.000 0.427 82 I N 1.709 122.305 120.570 0.043 0.000 2.389 82 I HA 0.270 4.408 4.170 -0.052 0.000 0.288 82 I C -0.250 175.881 176.117 0.025 0.000 0.999 82 I CA -0.516 60.799 61.300 0.025 0.000 1.129 82 I CB 1.854 39.863 38.000 0.016 0.000 1.288 82 I HN 0.337 nan 8.210 nan 0.000 0.444 83 S N 6.660 122.376 115.700 0.027 0.000 2.536 83 S HA 0.648 5.087 4.470 -0.052 0.000 0.298 83 S C -0.362 174.248 174.600 0.017 0.000 1.083 83 S CA -0.805 57.407 58.200 0.021 0.000 0.995 83 S CB 2.276 65.492 63.200 0.026 0.000 1.058 83 S HN 0.467 nan 8.310 nan 0.000 0.488 84 M N 2.264 121.864 119.600 0.001 0.000 2.367 84 M HA 0.410 4.859 4.480 -0.052 0.000 0.339 84 M C -1.258 175.029 176.300 -0.022 0.000 1.177 84 M CA -0.820 54.476 55.300 -0.005 0.000 1.068 84 M CB 0.633 33.226 32.600 -0.012 0.000 1.602 84 M HN 0.347 nan 8.290 nan 0.000 0.457 85 L N 1.688 122.896 121.223 -0.024 0.000 2.326 85 L HA 0.176 4.484 4.340 -0.052 0.000 0.278 85 L C 1.195 178.023 176.870 -0.070 0.000 1.092 85 L CA 0.502 55.314 54.840 -0.047 0.000 0.810 85 L CB 0.384 42.421 42.059 -0.038 0.000 1.153 85 L HN 0.755 nan 8.230 nan 0.000 0.439 86 E N 1.552 121.691 120.200 -0.101 0.000 2.075 86 E HA -0.008 4.310 4.350 -0.052 0.000 0.190 86 E C 0.029 176.548 176.600 -0.136 0.000 0.969 86 E CA 0.643 56.979 56.400 -0.107 0.000 0.815 86 E CB 0.526 30.153 29.700 -0.122 0.000 0.776 86 E HN 0.453 nan 8.360 nan 0.000 0.457 87 K N -0.033 120.257 120.400 -0.184 0.000 2.542 87 K HA 0.395 4.683 4.320 -0.052 0.000 0.259 87 K C -1.802 174.602 176.600 -0.326 0.000 0.932 87 K CA -0.362 55.740 56.287 -0.310 0.000 0.820 87 K CB 1.436 33.655 32.500 -0.467 0.000 1.345 87 K HN -0.004 nan 8.250 nan 0.000 0.432 88 I N 4.190 124.551 120.570 -0.348 0.000 2.392 88 I HA 0.378 4.516 4.170 -0.052 0.000 0.295 88 I C -0.930 174.984 176.117 -0.337 0.000 0.985 88 I CA -0.804 60.378 61.300 -0.197 0.000 1.221 88 I CB 0.952 38.903 38.000 -0.082 0.000 1.366 88 I HN 0.545 nan 8.210 nan 0.000 0.467 89 Y N 6.384 126.770 120.300 0.142 0.000 2.326 89 Y HA 0.532 5.050 4.550 -0.053 0.000 0.331 89 Y C -0.114 176.008 175.900 0.370 0.000 0.962 89 Y CA -0.625 57.600 58.100 0.207 0.000 1.167 89 Y CB 1.120 39.683 38.460 0.172 0.000 1.148 89 Y HN 0.284 nan 8.280 nan 0.000 0.463 90 I N 2.609 123.420 120.570 0.402 0.000 2.437 90 I HA 0.193 4.331 4.170 -0.052 0.000 0.298 90 I C 0.180 176.409 176.117 0.187 0.000 0.984 90 I CA -0.984 60.471 61.300 0.257 0.000 1.214 90 I CB 1.089 39.175 38.000 0.144 0.000 1.365 90 I HN 0.648 nan 8.210 nan 0.000 0.469 91 H N 8.112 126.968 119.070 -0.357 0.000 3.167 91 H HA -0.016 4.508 4.556 -0.053 0.000 0.306 91 H C -1.460 173.758 175.328 -0.184 0.000 0.965 91 H CA -0.419 55.170 56.048 -0.765 0.000 1.408 91 H CB 0.856 30.109 29.762 -0.847 0.000 1.406 91 H HN 0.307 nan 8.280 nan 0.000 0.576 92 P HA -0.129 nan 4.420 nan 0.000 0.222 92 P C 0.237 177.604 177.300 0.111 0.000 1.147 92 P CA 1.292 64.385 63.100 -0.010 0.000 0.790 92 P CB 0.395 32.070 31.700 -0.042 0.000 0.780 93 R N -1.627 119.047 120.500 0.290 0.000 2.586 93 R HA 0.134 4.443 4.340 -0.052 0.000 0.336 93 R C 0.079 176.468 176.300 0.149 0.000 1.060 93 R CA -0.744 55.476 56.100 0.201 0.000 1.079 93 R CB -0.314 30.082 30.300 0.161 0.000 1.317 93 R HN 0.085 nan 8.270 nan 0.000 0.568 94 Y N 2.361 122.704 120.300 0.071 0.000 2.802 94 Y HA -0.081 4.438 4.550 -0.052 0.000 0.333 94 Y C 0.080 175.974 175.900 -0.011 0.000 1.244 94 Y CA -0.406 57.704 58.100 0.018 0.000 1.558 94 Y CB 0.017 38.539 38.460 0.103 0.000 1.233 94 Y HN -0.063 nan 8.280 nan 0.000 0.547 95 N N 8.627 127.126 118.700 -0.336 0.000 2.918 95 N HA 0.023 4.732 4.740 -0.052 0.000 0.247 95 N C -0.301 174.813 175.510 -0.659 0.000 1.117 95 N CA -0.517 52.218 53.050 -0.524 0.000 1.005 95 N CB -0.252 38.048 38.487 -0.311 0.000 1.297 95 N HN 0.775 nan 8.380 nan 0.000 0.513 96 W N 3.212 123.966 121.300 -0.909 0.000 2.423 96 W HA 0.180 4.808 4.660 -0.052 0.000 0.447 96 W C 0.871 177.197 176.519 -0.321 0.000 0.711 96 W CA -0.651 56.322 57.345 -0.620 0.000 2.283 96 W CB -0.846 28.295 29.460 -0.533 0.000 0.914 96 W HN 0.487 nan 8.180 nan 0.000 0.641 97 E N 3.100 123.108 120.200 -0.319 0.000 2.360 97 E HA -0.366 3.953 4.350 -0.052 0.000 0.251 97 E C 1.089 177.489 176.600 -0.334 0.000 1.042 97 E CA 3.163 59.395 56.400 -0.281 0.000 1.063 97 E CB -0.275 29.264 29.700 -0.267 0.000 0.970 97 E HN 0.452 nan 8.360 nan 0.000 0.513 98 N N -0.726 117.759 118.700 -0.358 0.000 2.241 98 N HA 0.091 4.800 4.740 -0.052 0.000 0.238 98 N C 0.123 175.355 175.510 -0.464 0.000 1.244 98 N CA 0.184 52.922 53.050 -0.519 0.000 0.880 98 N CB 0.045 38.275 38.487 -0.429 0.000 1.179 98 N HN 0.391 nan 8.380 nan 0.000 0.513 99 L N -0.669 120.399 121.223 -0.258 0.000 3.843 99 L HA -0.236 4.073 4.340 -0.052 0.000 0.411 99 L C -0.484 176.449 176.870 0.106 0.000 1.205 99 L CA 0.619 55.465 54.840 0.010 0.000 0.945 99 L CB -1.851 40.248 42.059 0.067 0.000 1.929 99 L HN 0.230 nan 8.230 nan 0.000 0.934 100 D N 1.714 122.109 120.400 -0.008 0.000 2.488 100 D HA 0.116 4.725 4.640 -0.052 0.000 0.238 100 D C 0.959 177.290 176.300 0.052 0.000 1.138 100 D CA 0.503 54.515 54.000 0.020 0.000 0.873 100 D CB 0.419 41.185 40.800 -0.057 0.000 1.183 100 D HN 0.229 nan 8.370 nan 0.000 0.458 101 R N 1.593 122.090 120.500 -0.006 0.000 3.336 101 R HA -0.210 4.098 4.340 -0.052 0.000 0.260 101 R C -0.728 175.568 176.300 -0.007 0.000 1.032 101 R CA 0.413 56.420 56.100 -0.155 0.000 0.693 101 R CB -1.774 28.233 30.300 -0.487 0.000 1.134 101 R HN 0.422 nan 8.270 nan 0.000 0.433 102 D N 1.447 121.910 120.400 0.106 0.000 2.551 102 D HA 0.350 4.959 4.640 -0.052 0.000 0.223 102 D C -0.175 176.120 176.300 -0.008 0.000 1.144 102 D CA 0.146 54.202 54.000 0.094 0.000 1.025 102 D CB 0.099 41.058 40.800 0.265 0.000 1.085 102 D HN 0.406 nan 8.370 nan 0.000 0.506 103 I N 1.003 121.500 120.570 -0.121 0.000 2.841 103 I HA 0.668 4.806 4.170 -0.052 0.000 0.298 103 I C -1.845 174.279 176.117 0.011 0.000 1.304 103 I CA -0.585 60.710 61.300 -0.007 0.000 1.019 103 I CB 1.778 39.812 38.000 0.056 0.000 1.282 103 I HN 0.260 nan 8.210 nan 0.000 0.432 104 A N 6.919 129.861 122.820 0.204 0.000 2.574 104 A HA 0.793 5.081 4.320 -0.052 0.000 0.297 104 A C -2.083 175.763 177.584 0.436 0.000 1.062 104 A CA -0.523 51.719 52.037 0.342 0.000 0.686 104 A CB 1.625 20.717 19.000 0.154 0.000 1.285 104 A HN 0.618 nan 8.150 nan 0.000 0.403 105 L N 1.323 122.864 121.223 0.530 0.000 2.331 105 L HA 0.688 4.996 4.340 -0.052 0.000 0.275 105 L C -0.335 176.829 176.870 0.490 0.000 1.022 105 L CA -0.300 54.824 54.840 0.474 0.000 0.812 105 L CB 1.862 44.144 42.059 0.372 0.000 1.257 105 L HN 0.745 nan 8.230 nan 0.000 0.435 106 M N 3.301 123.158 119.600 0.427 0.000 2.253 106 M HA 0.385 4.834 4.480 -0.052 0.000 0.314 106 M C -0.682 175.683 176.300 0.108 0.000 1.019 106 M CA -0.458 54.987 55.300 0.241 0.000 0.932 106 M CB 2.190 34.874 32.600 0.139 0.000 1.606 106 M HN 0.368 nan 8.290 nan 0.000 0.430 107 K N 4.061 124.368 120.400 -0.155 0.000 2.201 107 K HA 0.543 4.831 4.320 -0.052 0.000 0.278 107 K C -1.130 175.273 176.600 -0.328 0.000 1.027 107 K CA -0.414 55.495 56.287 -0.630 0.000 0.909 107 K CB 0.886 32.937 32.500 -0.748 0.000 1.062 107 K HN 0.725 nan 8.250 nan 0.000 0.465 108 L N 5.032 126.069 121.223 -0.310 0.000 2.371 108 L HA 0.155 4.464 4.340 -0.052 0.000 0.272 108 L C 1.621 178.403 176.870 -0.148 0.000 1.124 108 L CA -0.537 54.206 54.840 -0.161 0.000 0.816 108 L CB 0.968 42.966 42.059 -0.103 0.000 1.129 108 L HN 0.699 nan 8.230 nan 0.000 0.448 109 K N 1.703 122.048 120.400 -0.092 0.000 2.020 109 K HA -0.108 4.181 4.320 -0.052 0.000 0.212 109 K C 0.126 176.686 176.600 -0.066 0.000 1.050 109 K CA 1.602 57.846 56.287 -0.071 0.000 0.929 109 K CB -0.031 32.442 32.500 -0.046 0.000 0.714 109 K HN 0.542 nan 8.250 nan 0.000 0.443 110 K N 0.677 121.043 120.400 -0.057 0.000 2.426 110 K HA 0.314 4.603 4.320 -0.052 0.000 0.251 110 K C -2.658 173.913 176.600 -0.048 0.000 0.941 110 K CA -2.030 54.228 56.287 -0.047 0.000 0.808 110 K CB 2.020 34.501 32.500 -0.031 0.000 1.265 110 K HN -0.081 nan 8.250 nan 0.000 0.432 111 P HA -0.010 nan 4.420 nan 0.000 0.268 111 P C -0.433 176.845 177.300 -0.038 0.000 1.205 111 P CA -0.354 62.714 63.100 -0.054 0.000 0.771 111 P CB 0.816 32.469 31.700 -0.078 0.000 0.858 112 V N 2.476 122.387 119.914 -0.005 0.000 2.567 112 V HA 0.492 4.580 4.120 -0.052 0.000 0.289 112 V C 0.129 176.209 176.094 -0.024 0.000 1.049 112 V CA -0.682 61.640 62.300 0.036 0.000 0.969 112 V CB 0.937 32.834 31.823 0.123 0.000 0.995 112 V HN 0.776 nan 8.190 nan 0.000 0.471 113 A N 6.870 129.691 122.820 0.002 0.000 2.409 113 A HA 0.558 4.846 4.320 -0.052 0.000 0.267 113 A C -0.306 177.365 177.584 0.144 0.000 1.127 113 A CA -0.240 51.782 52.037 -0.025 0.000 0.795 113 A CB -0.251 18.756 19.000 0.012 0.000 1.061 113 A HN 0.668 nan 8.150 nan 0.000 0.502 114 F N 1.719 121.694 119.950 0.041 0.000 2.444 114 F HA 0.499 4.993 4.527 -0.055 0.000 0.331 114 F C 1.325 177.165 175.800 0.065 0.000 1.167 114 F CA -0.022 58.014 58.000 0.060 0.000 1.262 114 F CB 0.817 39.852 39.000 0.059 0.000 1.196 114 F HN 0.777 nan 8.300 nan 0.000 0.583 115 S N -0.643 115.220 115.700 0.272 0.000 2.800 115 S HA 0.323 4.762 4.470 -0.052 0.000 0.293 115 S C 0.110 174.689 174.600 -0.035 0.000 1.209 115 S CA -0.714 57.557 58.200 0.118 0.000 0.884 115 S CB 1.130 64.418 63.200 0.146 0.000 1.244 115 S HN 0.335 nan 8.310 nan 0.000 0.540 116 D N 0.004 120.233 120.400 -0.284 0.000 2.263 116 D HA 0.041 4.650 4.640 -0.052 0.000 0.208 116 D C 0.672 176.585 176.300 -0.644 0.000 0.971 116 D CA 1.547 55.197 54.000 -0.583 0.000 0.867 116 D CB -0.268 39.955 40.800 -0.961 0.000 0.929 116 D HN 0.608 nan 8.370 nan 0.000 0.492 117 Y N -0.910 119.371 120.300 -0.032 0.000 2.481 117 Y HA 0.380 4.918 4.550 -0.021 0.000 0.247 117 Y C 0.559 176.431 175.900 -0.047 0.000 1.151 117 Y CA -0.279 57.782 58.100 -0.065 0.000 1.238 117 Y CB 0.866 39.296 38.460 -0.050 0.000 1.179 117 Y HN -0.208 nan 8.280 nan 0.000 0.524 118 I N 0.564 121.198 120.570 0.107 0.000 2.468 118 I HA 0.371 4.510 4.170 -0.052 0.000 0.284 118 I C -1.303 174.843 176.117 0.048 0.000 1.038 118 I CA -0.521 60.847 61.300 0.112 0.000 1.083 118 I CB 1.608 39.726 38.000 0.197 0.000 1.223 118 I HN 0.066 nan 8.210 nan 0.000 0.443 119 H N 7.088 126.046 119.070 -0.186 0.000 3.123 119 H HA 0.399 4.922 4.556 -0.054 0.000 0.346 119 H C -2.975 172.248 175.328 -0.175 0.000 1.138 119 H CA -0.929 54.876 56.048 -0.405 0.000 1.273 119 H CB 3.071 32.704 29.762 -0.216 0.000 1.926 119 H HN 0.210 nan 8.280 nan 0.000 0.524 120 P HA 0.131 nan 4.420 nan 0.000 0.277 120 P C -0.601 176.765 177.300 0.111 0.000 1.240 120 P CA -0.386 62.651 63.100 -0.105 0.000 0.798 120 P CB 1.744 33.312 31.700 -0.221 0.000 0.979 121 V N 2.627 122.517 119.914 -0.039 0.000 2.904 121 V HA 0.212 4.300 4.120 -0.052 0.000 0.305 121 V C -0.033 175.873 176.094 -0.314 0.000 1.067 121 V CA -0.351 61.627 62.300 -0.537 0.000 1.044 121 V CB 1.042 32.221 31.823 -1.074 0.000 1.050 121 V HN 0.686 nan 8.190 nan 0.000 0.475 122 C N 5.402 124.457 119.300 -0.408 0.000 2.459 122 C HA 0.489 4.917 4.460 -0.052 0.000 0.374 122 C C 0.194 175.137 174.990 -0.078 0.000 1.241 122 C CA -0.842 57.993 59.018 -0.306 0.000 2.352 122 C CB 0.002 27.301 27.740 -0.735 0.000 2.490 122 C HN 0.717 nan 8.230 nan 0.000 0.583 123 L N 4.212 125.484 121.223 0.082 0.000 2.322 123 L HA 0.424 4.733 4.340 -0.052 0.000 0.279 123 L C -1.929 175.168 176.870 0.378 0.000 1.036 123 L CA -1.450 53.517 54.840 0.211 0.000 0.807 123 L CB 1.129 43.277 42.059 0.149 0.000 1.226 123 L HN 0.439 nan 8.230 nan 0.000 0.433 124 P HA 0.097 nan 4.420 nan 0.000 0.271 124 P C -1.454 175.960 177.300 0.190 0.000 1.216 124 P CA -0.420 62.786 63.100 0.177 0.000 0.776 124 P CB 0.688 32.429 31.700 0.069 0.000 0.881 125 D N 0.622 121.026 120.400 0.006 0.000 2.387 125 D HA 0.195 4.803 4.640 -0.052 0.000 0.251 125 D C 1.439 177.518 176.300 -0.369 0.000 1.141 125 D CA -0.851 53.154 54.000 0.010 0.000 0.987 125 D CB 0.792 41.592 40.800 -0.000 0.000 1.116 125 D HN 0.249 nan 8.370 nan 0.000 0.491 126 R N -0.348 119.894 120.500 -0.430 0.000 2.105 126 R HA -0.219 4.089 4.340 -0.052 0.000 0.239 126 R C 1.083 177.042 176.300 -0.568 0.000 1.135 126 R CA 1.554 57.095 56.100 -0.931 0.000 0.967 126 R CB -0.016 30.113 30.300 -0.285 0.000 0.861 126 R HN 0.502 nan 8.270 nan 0.000 0.442 127 E N -0.221 119.784 120.200 -0.326 0.000 2.112 127 E HA -0.004 4.314 4.350 -0.052 0.000 0.190 127 E C 0.229 176.655 176.600 -0.289 0.000 0.979 127 E CA 0.879 57.127 56.400 -0.253 0.000 0.814 127 E CB 0.008 29.611 29.700 -0.161 0.000 0.762 127 E HN 0.131 nan 8.360 nan 0.000 0.460 128 T N 1.498 115.842 114.554 -0.349 0.000 2.829 128 T HA 0.136 4.455 4.350 -0.052 0.000 0.293 128 T C 0.875 175.348 174.700 -0.378 0.000 0.970 128 T CA 0.537 62.391 62.100 -0.411 0.000 1.168 128 T CB 0.147 68.603 68.868 -0.686 0.000 0.911 128 T HN 0.220 nan 8.240 nan 0.000 0.535 129 L N 1.448 122.549 121.223 -0.204 0.000 2.299 129 L HA -0.143 4.166 4.340 -0.052 0.000 0.474 129 L C 0.568 177.267 176.870 -0.285 0.000 0.727 129 L CA 0.416 55.176 54.840 -0.132 0.000 2.891 129 L CB -1.031 40.982 42.059 -0.078 0.000 0.888 129 L HN 0.528 nan 8.230 nan 0.000 0.680 130 L N 2.796 123.807 121.223 -0.354 0.000 2.384 130 L HA 0.193 4.501 4.340 -0.052 0.000 0.258 130 L C 0.269 176.875 176.870 -0.440 0.000 1.266 130 L CA 0.644 55.222 54.840 -0.437 0.000 1.162 130 L CB 0.019 41.807 42.059 -0.453 0.000 1.375 130 L HN 0.203 nan 8.230 nan 0.000 0.420 131 Q N 1.507 120.984 119.800 -0.539 0.000 2.347 131 Q HA 0.552 4.861 4.340 -0.052 0.000 0.271 131 Q C -0.282 175.512 176.000 -0.344 0.000 1.064 131 Q CA -0.863 54.608 55.803 -0.555 0.000 0.800 131 Q CB 2.782 30.933 28.738 -0.979 0.000 1.304 131 Q HN 0.532 nan 8.270 nan 0.000 0.438 132 A N 0.951 123.643 122.820 -0.212 0.000 2.584 132 A HA 0.350 4.639 4.320 -0.052 0.000 0.239 132 A C 1.276 178.856 177.584 -0.007 0.000 1.043 132 A CA 1.373 53.345 52.037 -0.109 0.000 0.756 132 A CB -0.656 18.288 19.000 -0.094 0.000 0.963 132 A HN 1.115 nan 8.150 nan 0.000 0.511 133 G N 0.814 109.634 108.800 0.033 0.000 2.268 133 G HA2 -0.248 3.680 3.960 -0.052 0.000 0.240 133 G HA3 -0.248 3.680 3.960 -0.052 0.000 0.240 133 G C 0.144 175.152 174.900 0.179 0.000 1.010 133 G CA 0.442 45.598 45.100 0.094 0.000 0.618 133 G HN 0.839 nan 8.290 nan 0.000 0.516 134 Y N 2.040 122.298 120.300 -0.070 0.000 2.425 134 Y HA 0.512 5.030 4.550 -0.053 0.000 0.331 134 Y C 1.213 177.089 175.900 -0.039 0.000 1.157 134 Y CA -0.313 57.750 58.100 -0.062 0.000 1.372 134 Y CB 0.626 39.035 38.460 -0.085 0.000 1.253 134 Y HN 0.124 nan 8.280 nan 0.000 0.536 135 K N 1.807 122.238 120.400 0.053 0.000 2.130 135 K HA 0.629 4.917 4.320 -0.052 0.000 0.268 135 K C 0.325 176.917 176.600 -0.012 0.000 0.983 135 K CA -0.547 55.755 56.287 0.025 0.000 0.893 135 K CB 1.443 33.933 32.500 -0.017 0.000 1.066 135 K HN 0.865 nan 8.250 nan 0.000 0.450 136 G N 1.070 109.790 108.800 -0.132 0.000 2.932 136 G HA2 0.521 4.450 3.960 -0.052 0.000 0.283 136 G HA3 0.521 4.450 3.960 -0.052 0.000 0.283 136 G C -1.284 173.234 174.900 -0.637 0.000 1.336 136 G CA -0.581 44.138 45.100 -0.636 0.000 1.056 136 G HN 0.504 nan 8.290 nan 0.000 0.522 137 R N -0.744 119.352 120.500 -0.674 0.000 2.561 137 R HA 0.608 4.916 4.340 -0.052 0.000 0.297 137 R C -1.670 174.453 176.300 -0.295 0.000 0.969 137 R CA -0.415 55.503 56.100 -0.303 0.000 0.879 137 R CB 2.146 32.417 30.300 -0.050 0.000 1.178 137 R HN 0.331 nan 8.270 nan 0.000 0.445 138 V N 2.970 122.807 119.914 -0.128 0.000 2.604 138 V HA 0.558 4.646 4.120 -0.052 0.000 0.305 138 V C -0.371 175.724 176.094 0.002 0.000 1.043 138 V CA -0.633 61.675 62.300 0.013 0.000 0.888 138 V CB 2.088 34.007 31.823 0.160 0.000 0.995 138 V HN 0.995 nan 8.190 nan 0.000 0.429 139 T N 0.385 114.937 114.554 -0.003 0.000 2.900 139 T HA 0.951 5.269 4.350 -0.052 0.000 0.295 139 T C -0.215 174.395 174.700 -0.152 0.000 1.044 139 T CA -0.425 61.608 62.100 -0.112 0.000 0.995 139 T CB 2.122 70.887 68.868 -0.171 0.000 1.072 139 T HN 1.406 nan 8.240 nan 0.000 0.473 140 G N -0.130 108.491 108.800 -0.299 0.000 2.368 140 G HA2 0.425 4.354 3.960 -0.052 0.000 0.293 140 G HA3 0.425 4.354 3.960 -0.052 0.000 0.293 140 G C -1.269 173.429 174.900 -0.337 0.000 1.467 140 G CA -0.867 44.064 45.100 -0.281 0.000 0.804 140 G HN 0.671 nan 8.290 nan 0.000 0.535 141 W N 1.172 122.499 121.300 0.044 0.000 3.102 141 W HA 0.386 5.017 4.660 -0.049 0.000 0.401 141 W C 0.990 177.533 176.519 0.040 0.000 1.070 141 W CA -0.136 57.225 57.345 0.028 0.000 1.921 141 W CB 0.906 30.382 29.460 0.027 0.000 1.118 141 W HN 0.796 nan 8.180 nan 0.000 0.647 142 G N 1.258 110.180 108.800 0.204 0.000 2.535 142 G HA2 0.045 3.974 3.960 -0.052 0.000 0.282 142 G HA3 0.045 3.974 3.960 -0.052 0.000 0.282 142 G C 0.195 175.166 174.900 0.118 0.000 1.350 142 G CA -0.567 44.629 45.100 0.159 0.000 1.039 142 G HN -0.122 nan 8.290 nan 0.000 0.509 143 N N -0.323 118.435 118.700 0.097 0.000 2.293 143 N HA -0.036 4.672 4.740 -0.052 0.000 0.253 143 N C 1.418 176.968 175.510 0.066 0.000 1.248 143 N CA 0.019 53.114 53.050 0.076 0.000 0.845 143 N CB 0.919 39.446 38.487 0.066 0.000 1.073 143 N HN 0.333 nan 8.380 nan 0.000 0.464 144 L N 0.662 121.919 121.223 0.056 0.000 2.478 144 L HA 0.045 4.353 4.340 -0.052 0.000 0.223 144 L C 0.714 177.609 176.870 0.042 0.000 1.140 144 L CA 0.981 55.849 54.840 0.046 0.000 0.842 144 L CB -0.097 41.985 42.059 0.039 0.000 0.953 144 L HN 0.434 nan 8.230 nan 0.000 0.452 145 K N -0.882 119.544 120.400 0.043 0.000 2.575 145 K HA 0.234 4.523 4.320 -0.052 0.000 0.279 145 K C -0.634 175.989 176.600 0.039 0.000 0.969 145 K CA -0.688 55.622 56.287 0.038 0.000 0.868 145 K CB 2.542 35.061 32.500 0.031 0.000 1.457 145 K HN -0.163 nan 8.250 nan 0.000 0.426 152 P HA 0.099 nan 4.420 nan 0.000 0.276 152 P C 0.218 177.566 177.300 0.081 0.000 1.244 152 P CA -0.234 62.910 63.100 0.074 0.000 0.801 152 P CB 1.757 33.502 31.700 0.076 0.000 1.006 153 S N 0.736 116.464 115.700 0.047 0.000 2.387 153 S HA 0.012 4.451 4.470 -0.052 0.000 0.226 153 S C 0.929 175.542 174.600 0.022 0.000 1.026 153 S CA 0.999 59.217 58.200 0.030 0.000 0.972 153 S CB -0.459 62.749 63.200 0.015 0.000 0.814 153 S HN 0.484 nan 8.310 nan 0.000 0.477 154 V N -0.943 118.965 119.914 -0.009 0.000 3.141 154 V HA 0.678 4.766 4.120 -0.052 0.000 0.312 154 V C -0.303 175.741 176.094 -0.083 0.000 1.157 154 V CA -1.499 60.720 62.300 -0.134 0.000 1.041 154 V CB 1.138 32.658 31.823 -0.504 0.000 1.071 154 V HN 0.234 nan 8.190 nan 0.000 0.441 155 L N 2.757 123.862 121.223 -0.196 0.000 2.653 155 L HA 0.196 4.504 4.340 -0.052 0.000 0.288 155 L C 0.227 176.912 176.870 -0.308 0.000 1.243 155 L CA 1.349 55.876 54.840 -0.521 0.000 0.906 155 L CB -0.180 41.570 42.059 -0.515 0.000 1.154 155 L HN 0.857 nan 8.230 nan 0.000 0.498 156 Q N 3.879 123.497 119.800 -0.303 0.000 2.257 156 Q HA 0.655 4.964 4.340 -0.052 0.000 0.262 156 Q C -1.132 174.781 176.000 -0.145 0.000 0.997 156 Q CA -0.721 54.990 55.803 -0.153 0.000 0.873 156 Q CB 2.300 30.988 28.738 -0.085 0.000 1.312 156 Q HN 0.516 nan 8.270 nan 0.000 0.450 157 V N 0.849 120.714 119.914 -0.082 0.000 2.789 157 V HA 0.653 4.741 4.120 -0.052 0.000 0.311 157 V C -0.807 175.276 176.094 -0.019 0.000 1.073 157 V CA -0.811 61.449 62.300 -0.066 0.000 0.921 157 V CB 2.351 34.131 31.823 -0.072 0.000 1.009 157 V HN 0.517 nan 8.190 nan 0.000 0.426 158 V N 3.620 123.533 119.914 -0.002 0.000 2.808 158 V HA 0.605 4.694 4.120 -0.052 0.000 0.308 158 V C -1.296 174.815 176.094 0.028 0.000 1.099 158 V CA -0.557 61.767 62.300 0.039 0.000 0.920 158 V CB 2.593 34.460 31.823 0.074 0.000 1.014 158 V HN 0.944 nan 8.190 nan 0.000 0.425 159 N N 6.187 124.921 118.700 0.058 0.000 2.419 159 N HA 0.699 5.407 4.740 -0.052 0.000 0.277 159 N C -1.145 174.405 175.510 0.067 0.000 1.006 159 N CA -0.143 52.927 53.050 0.033 0.000 0.923 159 N CB 1.767 40.289 38.487 0.057 0.000 1.140 159 N HN 0.590 nan 8.380 nan 0.000 0.488 160 L N 2.729 123.938 121.223 -0.023 0.000 2.422 160 L HA 0.553 4.861 4.340 -0.052 0.000 0.264 160 L C -2.441 174.373 176.870 -0.094 0.000 0.984 160 L CA -1.916 52.867 54.840 -0.093 0.000 0.819 160 L CB 3.205 45.292 42.059 0.048 0.000 1.330 160 L HN 0.259 nan 8.230 nan 0.000 0.410 161 P HA 0.283 nan 4.420 nan 0.000 0.284 161 P C -0.449 176.824 177.300 -0.044 0.000 1.253 161 P CA -0.329 62.697 63.100 -0.124 0.000 0.800 161 P CB 1.218 32.784 31.700 -0.223 0.000 0.961 162 I N 2.085 122.664 120.570 0.014 0.000 2.692 162 I HA 0.040 4.179 4.170 -0.052 0.000 0.284 162 I C 0.665 176.714 176.117 -0.114 0.000 1.159 162 I CA 0.136 61.401 61.300 -0.058 0.000 1.423 162 I CB 0.460 38.376 38.000 -0.139 0.000 1.380 162 I HN 0.061 nan 8.210 nan 0.000 0.580 163 V N 5.544 125.354 119.914 -0.174 0.000 2.630 163 V HA 0.206 4.294 4.120 -0.052 0.000 0.305 163 V C -0.125 175.844 176.094 -0.208 0.000 1.046 163 V CA -0.874 61.273 62.300 -0.254 0.000 0.934 163 V CB 1.833 33.345 31.823 -0.517 0.000 1.003 163 V HN 0.644 nan 8.190 nan 0.000 0.451 164 E N 1.856 121.953 120.200 -0.173 0.000 2.413 164 E HA 0.080 4.399 4.350 -0.052 0.000 0.263 164 E C 1.039 177.575 176.600 -0.107 0.000 1.015 164 E CA 0.144 56.473 56.400 -0.118 0.000 0.916 164 E CB 0.366 30.016 29.700 -0.084 0.000 0.947 164 E HN 0.501 nan 8.360 nan 0.000 0.440 165 R N 3.993 124.458 120.500 -0.057 0.000 2.091 165 R HA -0.128 4.181 4.340 -0.052 0.000 0.238 165 R C -0.858 175.444 176.300 0.004 0.000 1.136 165 R CA 1.507 57.601 56.100 -0.010 0.000 0.959 165 R CB -0.830 29.484 30.300 0.022 0.000 0.856 165 R HN 0.459 nan 8.270 nan 0.000 0.437 166 P HA -0.131 nan 4.420 nan 0.000 0.216 166 P C 1.189 178.496 177.300 0.012 0.000 1.150 166 P CA 1.080 64.188 63.100 0.013 0.000 0.837 166 P CB 0.065 31.769 31.700 0.006 0.000 0.786 167 V N -0.799 119.095 119.914 -0.034 0.000 2.358 167 V HA -0.249 3.839 4.120 -0.052 0.000 0.246 167 V C 2.548 178.607 176.094 -0.058 0.000 1.047 167 V CA 1.784 64.052 62.300 -0.053 0.000 1.035 167 V CB -1.480 30.260 31.823 -0.139 0.000 0.658 167 V HN 0.199 nan 8.190 nan 0.000 0.452 168 c N 0.148 118.678 118.600 -0.117 0.000 2.393 168 c HA -0.216 4.322 4.570 -0.052 0.000 0.276 168 c C 2.780 177.022 174.090 0.252 0.000 1.215 168 c CA 1.309 57.645 56.329 0.013 0.000 1.743 168 c CB -1.040 41.459 42.510 -0.018 0.000 2.044 168 c HN 0.541 nan 8.230 nan 0.000 0.464 169 K N 0.426 120.933 120.400 0.178 0.000 2.057 169 K HA -0.144 4.145 4.320 -0.052 0.000 0.207 169 K C 1.326 178.015 176.600 0.148 0.000 1.049 169 K CA 1.587 57.976 56.287 0.170 0.000 0.931 169 K CB -0.331 32.236 32.500 0.113 0.000 0.714 169 K HN 0.450 nan 8.250 nan 0.000 0.440 170 D N 0.141 120.615 120.400 0.123 0.000 2.378 170 D HA -0.062 4.546 4.640 -0.052 0.000 0.227 170 D C 1.582 177.972 176.300 0.151 0.000 1.012 170 D CA 0.705 54.773 54.000 0.113 0.000 0.905 170 D CB 0.102 40.954 40.800 0.087 0.000 0.895 170 D HN 0.181 nan 8.370 nan 0.000 0.532 171 S N -1.673 114.158 115.700 0.218 0.000 2.558 171 S HA 0.057 4.495 4.470 -0.052 0.000 0.217 171 S C 0.913 175.646 174.600 0.222 0.000 0.975 171 S CA -0.077 58.282 58.200 0.264 0.000 0.912 171 S CB 0.484 63.957 63.200 0.455 0.000 0.776 171 S HN 0.070 nan 8.310 nan 0.000 0.526 172 T N -0.025 114.647 114.554 0.196 0.000 2.868 172 T HA 0.489 4.807 4.350 -0.052 0.000 0.306 172 T C -0.159 174.600 174.700 0.098 0.000 1.224 172 T CA -0.819 61.379 62.100 0.163 0.000 1.012 172 T CB 1.604 70.603 68.868 0.219 0.000 1.221 172 T HN 0.141 nan 8.240 nan 0.000 0.499 173 R N 1.314 121.847 120.500 0.056 0.000 2.300 173 R HA 0.313 4.622 4.340 -0.052 0.000 0.199 173 R C 0.706 176.990 176.300 -0.026 0.000 0.920 173 R CA -0.052 56.057 56.100 0.015 0.000 1.046 173 R CB 0.137 30.437 30.300 0.001 0.000 0.984 173 R HN 0.471 nan 8.270 nan 0.000 0.493 174 I N 2.049 122.589 120.570 -0.050 0.000 2.634 174 I HA 0.007 4.145 4.170 -0.052 0.000 0.284 174 I C 0.790 176.847 176.117 -0.099 0.000 1.124 174 I CA -0.069 61.133 61.300 -0.163 0.000 1.417 174 I CB 0.443 38.204 38.000 -0.398 0.000 1.396 174 I HN 0.055 nan 8.210 nan 0.000 0.571 175 R N 6.545 126.970 120.500 -0.125 0.000 2.296 175 R HA 0.334 4.642 4.340 -0.052 0.000 0.323 175 R C -0.364 175.917 176.300 -0.031 0.000 1.067 175 R CA -0.349 55.713 56.100 -0.063 0.000 0.946 175 R CB 0.262 30.516 30.300 -0.077 0.000 0.991 175 R HN 0.632 nan 8.270 nan 0.000 0.448 176 I N 1.131 121.733 120.570 0.054 0.000 2.664 176 I HA 0.554 4.692 4.170 -0.052 0.000 0.308 176 I C -0.038 176.148 176.117 0.115 0.000 0.984 176 I CA -0.576 60.806 61.300 0.137 0.000 1.213 176 I CB 2.071 40.223 38.000 0.254 0.000 1.379 176 I HN 0.645 nan 8.210 nan 0.000 0.501 177 T N -0.611 114.028 114.554 0.141 0.000 2.910 177 T HA 0.389 4.707 4.350 -0.052 0.000 0.287 177 T C 0.301 175.073 174.700 0.120 0.000 1.050 177 T CA -0.585 61.571 62.100 0.094 0.000 1.011 177 T CB 1.443 70.343 68.868 0.053 0.000 1.195 177 T HN 0.606 nan 8.240 nan 0.000 0.540 178 D N 0.434 120.879 120.400 0.075 0.000 2.371 178 D HA 0.025 4.634 4.640 -0.052 0.000 0.221 178 D C 0.886 177.223 176.300 0.063 0.000 0.986 178 D CA 0.440 54.482 54.000 0.070 0.000 0.899 178 D CB -0.135 40.673 40.800 0.013 0.000 0.902 178 D HN 0.429 nan 8.370 nan 0.000 0.530 179 N N -0.024 118.722 118.700 0.078 0.000 2.314 179 N HA 0.101 4.810 4.740 -0.052 0.000 0.200 179 N C 0.055 175.699 175.510 0.225 0.000 1.135 179 N CA 0.217 53.322 53.050 0.090 0.000 0.835 179 N CB 0.488 38.986 38.487 0.018 0.000 0.989 179 N HN 0.280 nan 8.380 nan 0.000 0.478 180 M N -0.061 119.708 119.600 0.283 0.000 2.550 180 M HA 0.485 4.934 4.480 -0.052 0.000 0.292 180 M C -1.141 175.358 176.300 0.332 0.000 1.221 180 M CA -1.086 54.382 55.300 0.280 0.000 0.873 180 M CB 2.530 35.336 32.600 0.343 0.000 1.727 180 M HN -0.062 nan 8.290 nan 0.000 0.459 181 F N -0.162 119.845 119.950 0.094 0.000 2.629 181 F HA 0.936 5.431 4.527 -0.053 0.000 0.316 181 F C -0.951 174.682 175.800 -0.279 0.000 1.081 181 F CA -1.428 56.521 58.000 -0.086 0.000 0.954 181 F CB 0.960 39.839 39.000 -0.202 0.000 1.337 181 F HN 0.884 nan 8.300 nan 0.000 0.474 182 c N 1.706 120.117 118.600 -0.315 0.000 2.667 182 c HA 1.025 5.563 4.570 -0.052 0.000 0.323 182 c C -0.557 173.376 174.090 -0.263 0.000 1.214 182 c CA -0.080 55.827 56.329 -0.704 0.000 1.721 182 c CB 0.724 42.338 42.510 -1.493 0.000 2.275 182 c HN 1.538 nan 8.230 nan 0.000 0.491 183 A N 1.622 124.372 122.820 -0.117 0.000 2.520 183 A HA 0.740 5.029 4.320 -0.052 0.000 0.298 183 A C -1.442 176.237 177.584 0.158 0.000 1.051 183 A CA -0.480 51.563 52.037 0.010 0.000 0.690 183 A CB 0.629 19.643 19.000 0.023 0.000 1.281 183 A HN 0.907 nan 8.150 nan 0.000 0.402 184 Y N 1.001 121.418 120.300 0.194 0.000 2.314 184 Y HA 0.253 4.771 4.550 -0.053 0.000 0.334 184 Y C 1.516 177.543 175.900 0.212 0.000 1.266 184 Y CA 0.317 58.522 58.100 0.174 0.000 1.391 184 Y CB 0.993 39.509 38.460 0.093 0.000 1.306 184 Y HN 0.745 nan 8.280 nan 0.000 0.558 185 K N 0.898 121.520 120.400 0.371 0.000 2.418 185 K HA 0.004 4.292 4.320 -0.052 0.000 0.195 185 K C -0.069 176.632 176.600 0.167 0.000 1.035 185 K CA 0.100 56.555 56.287 0.280 0.000 1.003 185 K CB 0.068 32.713 32.500 0.242 0.000 0.793 185 K HN 0.469 nan 8.250 nan 0.000 0.494 186 K N 1.620 121.823 120.400 -0.328 0.000 4.127 186 K HA -0.250 4.039 4.320 -0.052 0.000 0.554 186 K C 0.138 176.466 176.600 -0.453 0.000 2.533 186 K CA 1.372 57.331 56.287 -0.547 0.000 1.971 186 K CB -0.171 31.644 32.500 -1.141 0.000 1.601 186 K HN 0.477 nan 8.250 nan 0.000 0.443 187 R N -0.699 119.667 120.500 -0.222 0.000 2.962 187 R HA 0.807 5.115 4.340 -0.052 0.000 0.256 187 R C -0.108 176.289 176.300 0.161 0.000 1.199 187 R CA -0.660 55.469 56.100 0.047 0.000 1.012 187 R CB 1.457 31.771 30.300 0.023 0.000 1.289 187 R HN 0.967 nan 8.270 nan 0.000 0.462 188 G N 0.157 109.055 108.800 0.164 0.000 2.348 188 G HA2 0.303 4.232 3.960 -0.052 0.000 0.606 188 G HA3 0.303 4.232 3.960 -0.052 0.000 0.606 188 G C -2.059 172.937 174.900 0.160 0.000 1.466 188 G CA -0.177 45.018 45.100 0.159 0.000 0.950 188 G HN 0.755 nan 8.290 nan 0.000 0.657 189 D N -0.831 119.648 120.400 0.132 0.000 2.755 189 D HA 0.725 5.334 4.640 -0.052 0.000 0.277 189 D C 0.282 176.660 176.300 0.129 0.000 1.261 189 D CA 0.636 54.718 54.000 0.136 0.000 0.759 189 D CB 1.507 42.361 40.800 0.091 0.000 1.279 189 D HN 1.268 nan 8.370 nan 0.000 0.420 190 A N 0.089 122.995 122.820 0.144 0.000 2.287 190 A HA 0.694 4.982 4.320 -0.052 0.000 0.273 190 A C 0.058 177.691 177.584 0.083 0.000 1.091 190 A CA -0.142 51.966 52.037 0.119 0.000 0.817 190 A CB 0.647 19.724 19.000 0.128 0.000 1.069 190 A HN 0.647 nan 8.150 nan 0.000 0.492 191 c N -0.819 117.833 118.600 0.086 0.000 3.335 191 c HA 0.544 5.082 4.570 -0.052 0.000 0.356 191 c C -0.007 174.140 174.090 0.096 0.000 1.570 191 c CA -0.522 55.855 56.329 0.081 0.000 1.271 191 c CB 0.922 43.475 42.510 0.072 0.000 1.873 191 c HN 1.042 nan 8.230 nan 0.000 0.439 192 E N 0.201 120.456 120.200 0.092 0.000 2.652 192 E HA 0.320 4.639 4.350 -0.052 0.000 0.255 192 E C 1.096 177.765 176.600 0.115 0.000 0.952 192 E CA 1.653 58.115 56.400 0.103 0.000 0.947 192 E CB 0.022 29.771 29.700 0.083 0.000 0.912 192 E HN 1.402 nan 8.360 nan 0.000 0.489 193 G N 4.390 113.269 108.800 0.133 0.000 2.217 193 G HA2 -0.262 3.666 3.960 -0.052 0.000 0.246 193 G HA3 -0.262 3.666 3.960 -0.052 0.000 0.246 193 G C 0.591 175.594 174.900 0.171 0.000 0.990 193 G CA 0.322 45.510 45.100 0.148 0.000 0.627 193 G HN 0.689 nan 8.290 nan 0.000 0.522 194 D N 0.978 121.470 120.400 0.154 0.000 2.333 194 D HA 0.160 4.769 4.640 -0.052 0.000 0.208 194 D C 1.409 177.803 176.300 0.157 0.000 0.984 194 D CA 0.757 54.846 54.000 0.148 0.000 0.873 194 D CB -0.020 40.854 40.800 0.124 0.000 0.935 194 D HN 0.372 nan 8.370 nan 0.000 0.521 195 S N -0.219 115.583 115.700 0.171 0.000 2.715 195 S HA 0.174 4.612 4.470 -0.052 0.000 0.318 195 S C 1.602 176.252 174.600 0.085 0.000 1.242 195 S CA 0.981 59.283 58.200 0.171 0.000 1.044 195 S CB 0.478 63.804 63.200 0.210 0.000 0.760 195 S HN 0.520 nan 8.310 nan 0.000 0.501 196 G N 2.303 111.147 108.800 0.073 0.000 2.225 196 G HA2 -0.198 3.730 3.960 -0.052 0.000 0.254 196 G HA3 -0.198 3.730 3.960 -0.052 0.000 0.254 196 G C 0.426 175.414 174.900 0.146 0.000 0.988 196 G CA 0.062 45.204 45.100 0.070 0.000 0.625 196 G HN 1.163 nan 8.290 nan 0.000 0.527 197 G N 0.670 109.572 108.800 0.170 0.000 2.599 197 G HA2 0.614 4.542 3.960 -0.052 0.000 0.264 197 G HA3 0.614 4.542 3.960 -0.052 0.000 0.264 197 G C -2.125 172.911 174.900 0.228 0.000 1.200 197 G CA -0.314 44.897 45.100 0.185 0.000 0.896 197 G HN 0.348 nan 8.290 nan 0.000 0.536 198 P HA 0.300 nan 4.420 nan 0.000 0.290 198 P C -1.393 176.072 177.300 0.276 0.000 1.275 198 P CA -0.624 62.626 63.100 0.251 0.000 0.841 198 P CB 1.556 33.385 31.700 0.216 0.000 1.042 199 F N 4.680 124.722 119.950 0.153 0.000 2.361 199 F HA 0.379 4.875 4.527 -0.052 0.000 0.364 199 F C -0.385 175.484 175.800 0.115 0.000 1.120 199 F CA -0.467 57.578 58.000 0.076 0.000 1.102 199 F CB 0.571 39.534 39.000 -0.061 0.000 1.183 199 F HN 0.148 nan 8.300 nan 0.000 0.476 200 V N 4.440 124.301 119.914 -0.088 0.000 2.919 200 V HA 0.711 4.800 4.120 -0.052 0.000 0.316 200 V C -0.646 175.508 176.094 0.100 0.000 1.077 200 V CA -1.003 61.361 62.300 0.107 0.000 0.977 200 V CB 2.068 34.014 31.823 0.204 0.000 1.039 200 V HN 0.800 nan 8.190 nan 0.000 0.441 201 M N 2.472 122.201 119.600 0.216 0.000 2.457 201 M HA 0.532 4.980 4.480 -0.052 0.000 0.300 201 M C -0.861 175.384 176.300 -0.091 0.000 1.141 201 M CA -0.551 54.795 55.300 0.078 0.000 0.901 201 M CB 2.727 35.355 32.600 0.046 0.000 1.687 201 M HN 0.785 nan 8.290 nan 0.000 0.449 202 K N 1.403 121.483 120.400 -0.532 0.000 2.253 202 K HA 0.347 4.636 4.320 -0.052 0.000 0.277 202 K C 0.292 176.660 176.600 -0.386 0.000 1.053 202 K CA -0.144 55.616 56.287 -0.879 0.000 0.892 202 K CB 1.411 32.967 32.500 -1.575 0.000 1.102 202 K HN 0.762 nan 8.250 nan 0.000 0.469 203 S N 3.945 119.540 115.700 -0.175 0.000 2.154 203 S HA -0.178 4.261 4.470 -0.052 0.000 0.154 203 S C 0.871 175.394 174.600 -0.129 0.000 1.392 203 S CA 1.334 59.482 58.200 -0.087 0.000 2.418 203 S CB -0.442 62.791 63.200 0.056 0.000 0.325 203 S HN 1.031 nan 8.310 nan 0.000 0.348 204 N N 0.965 119.664 118.700 -0.002 0.000 2.231 204 N HA -0.361 4.348 4.740 -0.052 0.000 0.232 204 N C -0.293 175.213 175.510 -0.006 0.000 1.357 204 N CA 1.054 54.112 53.050 0.014 0.000 0.795 204 N CB -1.565 36.957 38.487 0.057 0.000 1.266 204 N HN 0.639 nan 8.380 nan 0.000 0.616 205 N N -0.900 117.772 118.700 -0.047 0.000 2.725 205 N HA -0.168 4.541 4.740 -0.052 0.000 0.249 205 N C -0.884 174.555 175.510 -0.119 0.000 1.103 205 N CA 1.285 54.273 53.050 -0.103 0.000 0.707 205 N CB -0.753 37.697 38.487 -0.063 0.000 1.043 205 N HN 0.644 nan 8.380 nan 0.000 0.553 206 R N -0.866 119.574 120.500 -0.100 0.000 2.604 206 R HA 0.365 4.674 4.340 -0.052 0.000 0.287 206 R C -0.301 175.852 176.300 -0.244 0.000 0.970 206 R CA -0.569 55.451 56.100 -0.133 0.000 0.946 206 R CB 0.833 31.018 30.300 -0.191 0.000 1.127 206 R HN 0.042 nan 8.270 nan 0.000 0.473 207 W N 1.902 123.076 121.300 -0.211 0.000 2.287 207 W HA 0.250 4.883 4.660 -0.046 0.000 0.313 207 W C -0.406 175.793 176.519 -0.532 0.000 1.267 207 W CA 0.135 57.323 57.345 -0.263 0.000 1.201 207 W CB 0.454 29.742 29.460 -0.287 0.000 1.196 207 W HN 0.402 nan 8.180 nan 0.000 0.536 208 Y N 1.267 121.562 120.300 -0.009 0.000 2.429 208 Y HA 0.224 4.743 4.550 -0.051 0.000 0.342 208 Y C 0.151 176.037 175.900 -0.022 0.000 1.004 208 Y CA -1.306 56.763 58.100 -0.051 0.000 1.075 208 Y CB 1.822 40.266 38.460 -0.028 0.000 1.214 208 Y HN 0.294 nan 8.280 nan 0.000 0.455 209 Q N 3.424 123.291 119.800 0.112 0.000 2.377 209 Q HA 0.220 4.528 4.340 -0.052 0.000 0.249 209 Q C -0.037 176.106 176.000 0.237 0.000 1.005 209 Q CA -0.426 55.456 55.803 0.132 0.000 0.912 209 Q CB 0.633 29.411 28.738 0.067 0.000 1.223 209 Q HN 0.763 nan 8.270 nan 0.000 0.459 210 M N 1.851 121.632 119.600 0.301 0.000 2.501 210 M HA 0.281 4.729 4.480 -0.052 0.000 0.261 210 M C 0.704 177.237 176.300 0.389 0.000 1.129 210 M CA 0.468 55.930 55.300 0.270 0.000 1.126 210 M CB 0.199 32.886 32.600 0.146 0.000 1.359 210 M HN 0.554 nan 8.290 nan 0.000 0.471 211 G N 0.405 109.491 108.800 0.477 0.000 2.695 211 G HA2 0.732 4.660 3.960 -0.052 0.000 0.290 211 G HA3 0.732 4.660 3.960 -0.052 0.000 0.290 211 G C -1.478 173.638 174.900 0.359 0.000 1.410 211 G CA -0.603 44.745 45.100 0.412 0.000 0.844 211 G HN 0.125 nan 8.290 nan 0.000 0.478 212 I N 0.551 121.295 120.570 0.290 0.000 2.465 212 I HA 0.269 4.408 4.170 -0.052 0.000 0.291 212 I C 0.068 176.349 176.117 0.273 0.000 1.014 212 I CA -1.120 60.348 61.300 0.279 0.000 1.093 212 I CB 2.370 40.494 38.000 0.207 0.000 1.267 212 I HN 0.138 nan 8.210 nan 0.000 0.431 213 V N 4.947 125.033 119.914 0.287 0.000 2.475 213 V HA -0.059 4.030 4.120 -0.052 0.000 0.292 213 V C 0.890 177.030 176.094 0.078 0.000 1.003 213 V CA 0.845 63.205 62.300 0.100 0.000 1.120 213 V CB 0.577 32.498 31.823 0.165 0.000 0.937 213 V HN 0.991 nan 8.190 nan 0.000 0.476 214 S N 5.274 120.918 115.700 -0.095 0.000 3.249 214 S HA 0.319 4.758 4.470 -0.052 0.000 0.237 214 S C -0.051 174.668 174.600 0.199 0.000 1.007 214 S CA -0.059 58.255 58.200 0.191 0.000 0.811 214 S CB 0.578 63.896 63.200 0.196 0.000 0.832 214 S HN 0.872 nan 8.310 nan 0.000 0.573 215 W N 0.149 121.391 121.300 -0.097 0.000 3.074 215 W HA 0.665 5.294 4.660 -0.053 0.000 0.332 215 W C -0.633 175.877 176.519 -0.016 0.000 1.253 215 W CA -0.691 56.595 57.345 -0.098 0.000 1.180 215 W CB 0.431 29.808 29.460 -0.139 0.000 1.445 215 W HN 0.476 nan 8.180 nan 0.000 0.573 216 G N 0.519 109.485 108.800 0.276 0.000 2.623 216 G HA2 0.519 4.448 3.960 -0.052 0.000 0.290 216 G HA3 0.519 4.448 3.960 -0.052 0.000 0.290 216 G C -1.899 173.157 174.900 0.260 0.000 1.437 216 G CA -0.849 44.357 45.100 0.178 0.000 0.798 216 G HN 0.503 nan 8.290 nan 0.000 0.488 220 c N 0.603 119.228 118.600 0.040 0.000 3.206 220 c HA 0.786 5.324 4.570 -0.052 0.000 0.206 220 c C 0.180 174.288 174.090 0.029 0.000 1.836 220 c CA -0.573 55.780 56.329 0.040 0.000 1.382 220 c CB -1.451 41.088 42.510 0.048 0.000 2.405 220 c HN 0.608 nan 8.230 nan 0.000 0.516 221 R N 0.382 120.870 120.500 -0.020 0.000 3.964 221 R HA 0.121 4.430 4.340 -0.052 0.000 0.244 221 R C -2.094 174.163 176.300 -0.072 0.000 1.004 221 R CA -0.652 55.431 56.100 -0.029 0.000 1.148 221 R CB 0.644 30.935 30.300 -0.014 0.000 1.234 221 R HN 0.204 nan 8.270 nan 0.000 0.567 222 D N 0.830 121.200 120.400 -0.050 0.000 2.488 222 D HA 0.170 4.778 4.640 -0.052 0.000 0.238 222 D C 1.439 177.685 176.300 -0.091 0.000 1.138 222 D CA 2.210 56.172 54.000 -0.062 0.000 0.873 222 D CB 0.929 41.716 40.800 -0.021 0.000 1.183 222 D HN 0.784 nan 8.370 nan 0.000 0.458 223 G N 1.545 110.254 108.800 -0.152 0.000 2.184 223 G HA2 -0.261 3.667 3.960 -0.052 0.000 0.264 223 G HA3 -0.261 3.667 3.960 -0.052 0.000 0.264 223 G C 0.422 175.181 174.900 -0.235 0.000 0.975 223 G CA 0.351 45.375 45.100 -0.126 0.000 0.642 223 G HN 0.422 nan 8.290 nan 0.000 0.536 224 K N -0.661 119.516 120.400 -0.371 0.000 2.238 224 K HA 0.807 5.095 4.320 -0.052 0.000 0.239 224 K C -0.763 175.434 176.600 -0.672 0.000 0.987 224 K CA -0.716 55.401 56.287 -0.285 0.000 0.857 224 K CB 1.409 33.871 32.500 -0.064 0.000 1.154 224 K HN 0.221 nan 8.250 nan 0.000 0.439 225 Y N -1.554 118.777 120.300 0.051 0.000 2.553 225 Y HA 0.420 4.939 4.550 -0.053 0.000 0.347 225 Y C 0.688 176.499 175.900 -0.147 0.000 1.019 225 Y CA -1.110 56.943 58.100 -0.079 0.000 1.032 225 Y CB 2.203 40.526 38.460 -0.229 0.000 1.284 225 Y HN 0.695 nan 8.280 nan 0.000 0.466 226 G N 1.074 109.856 108.800 -0.030 0.000 2.444 226 G HA2 0.485 4.413 3.960 -0.052 0.000 0.268 226 G HA3 0.485 4.413 3.960 -0.052 0.000 0.268 226 G C -1.548 172.991 174.900 -0.602 0.000 1.203 226 G CA -0.167 44.799 45.100 -0.223 0.000 0.835 226 G HN 0.336 nan 8.290 nan 0.000 0.543 227 F N 0.172 119.555 119.950 -0.945 0.000 2.469 227 F HA 0.530 5.026 4.527 -0.053 0.000 0.332 227 F C -0.530 174.605 175.800 -1.108 0.000 1.103 227 F CA -0.409 56.964 58.000 -1.045 0.000 0.979 227 F CB 2.139 40.080 39.000 -1.765 0.000 1.137 227 F HN 0.321 nan 8.300 nan 0.000 0.463 228 Y N 0.355 120.292 120.300 -0.606 0.000 2.425 228 Y HA 0.381 4.899 4.550 -0.054 0.000 0.344 228 Y C 0.223 175.851 175.900 -0.454 0.000 0.969 228 Y CA -1.295 56.416 58.100 -0.648 0.000 1.052 228 Y CB 1.799 39.481 38.460 -1.297 0.000 1.215 228 Y HN 0.425 nan 8.280 nan 0.000 0.451 229 T N 2.930 117.480 114.554 -0.008 0.000 2.902 229 T HA -0.064 4.254 4.350 -0.052 0.000 0.301 229 T C -0.206 174.624 174.700 0.217 0.000 1.012 229 T CA 0.049 62.222 62.100 0.122 0.000 1.151 229 T CB -0.189 68.773 68.868 0.156 0.000 0.946 229 T HN 0.451 nan 8.240 nan 0.000 0.542 230 H N 4.330 123.517 119.070 0.194 0.000 3.067 230 H HA 0.197 4.721 4.556 -0.052 0.000 0.265 230 H C 0.923 176.400 175.328 0.247 0.000 1.234 230 H CA -0.737 55.512 56.048 0.334 0.000 1.452 230 H CB -0.049 29.899 29.762 0.310 0.000 1.527 230 H HN 0.382 nan 8.280 nan 0.000 0.486 231 V N 5.955 126.143 119.914 0.456 0.000 2.407 231 V HA -0.268 3.820 4.120 -0.052 0.000 0.248 231 V C 2.191 178.488 176.094 0.339 0.000 1.055 231 V CA 1.824 64.332 62.300 0.345 0.000 1.049 231 V CB -0.911 31.093 31.823 0.302 0.000 0.662 231 V HN 0.620 nan 8.190 nan 0.000 0.455 232 F N 1.206 121.368 119.950 0.354 0.000 2.171 232 F HA -0.110 4.385 4.527 -0.053 0.000 0.300 232 F C 2.505 178.391 175.800 0.143 0.000 1.090 232 F CA 1.467 59.606 58.000 0.231 0.000 1.293 232 F CB -0.246 38.884 39.000 0.217 0.000 1.013 232 F HN -0.049 nan 8.300 nan 0.000 0.486 233 R N 0.405 120.860 120.500 -0.075 0.000 2.189 233 R HA -0.010 4.299 4.340 -0.052 0.000 0.223 233 R C 1.446 177.627 176.300 -0.198 0.000 1.092 233 R CA 0.982 56.898 56.100 -0.308 0.000 0.989 233 R CB -0.529 29.551 30.300 -0.368 0.000 0.876 233 R HN 0.389 nan 8.270 nan 0.000 0.457 234 L N 0.086 121.271 121.223 -0.063 0.000 2.910 234 L HA 0.193 4.501 4.340 -0.052 0.000 0.252 234 L C 1.752 178.695 176.870 0.121 0.000 1.195 234 L CA -0.172 54.705 54.840 0.060 0.000 1.003 234 L CB 0.248 42.372 42.059 0.108 0.000 1.328 234 L HN -0.128 nan 8.230 nan 0.000 0.540 235 K N 1.901 122.261 120.400 -0.068 0.000 2.211 235 K HA -0.137 4.152 4.320 -0.052 0.000 0.203 235 K C 2.368 178.952 176.600 -0.027 0.000 1.050 235 K CA 1.744 58.005 56.287 -0.042 0.000 0.945 235 K CB 0.018 32.436 32.500 -0.137 0.000 0.732 235 K HN 0.170 nan 8.250 nan 0.000 0.451 236 K N 0.315 120.691 120.400 -0.040 0.000 2.032 236 K HA -0.186 4.103 4.320 -0.052 0.000 0.209 236 K C 1.872 178.506 176.600 0.057 0.000 1.048 236 K CA 1.728 58.013 56.287 -0.004 0.000 0.927 236 K CB -1.648 30.852 32.500 0.000 0.000 0.712 236 K HN 0.607 nan 8.250 nan 0.000 0.441 237 W N 0.734 122.022 121.300 -0.021 0.000 2.363 237 W HA -0.066 4.562 4.660 -0.054 0.000 0.296 237 W C 1.724 178.211 176.519 -0.053 0.000 1.212 237 W CA 1.638 58.974 57.345 -0.014 0.000 1.260 237 W CB -0.066 29.441 29.460 0.079 0.000 1.131 237 W HN 0.253 nan 8.180 nan 0.000 0.530 238 I N 0.482 121.027 120.570 -0.043 0.000 2.208 238 I HA -0.351 3.788 4.170 -0.052 0.000 0.245 238 I C 2.512 178.346 176.117 -0.472 0.000 1.097 238 I CA 1.844 62.921 61.300 -0.371 0.000 1.363 238 I CB -0.708 37.236 38.000 -0.094 0.000 1.051 238 I HN 0.059 nan 8.210 nan 0.000 0.413 239 Q N 1.152 120.786 119.800 -0.277 0.000 2.079 239 Q HA -0.203 4.106 4.340 -0.052 0.000 0.200 239 Q C 2.173 177.994 176.000 -0.299 0.000 0.974 239 Q CA 1.587 57.237 55.803 -0.255 0.000 0.840 239 Q CB -0.201 28.454 28.738 -0.138 0.000 0.898 239 Q HN 0.159 nan 8.270 nan 0.000 0.430 240 K N -0.297 119.933 120.400 -0.283 0.000 2.020 240 K HA -0.144 4.145 4.320 -0.052 0.000 0.212 240 K C 1.901 178.273 176.600 -0.380 0.000 1.050 240 K CA 1.701 57.823 56.287 -0.275 0.000 0.929 240 K CB -0.527 31.852 32.500 -0.202 0.000 0.714 240 K HN 0.209 nan 8.250 nan 0.000 0.443 241 V N 1.598 121.161 119.914 -0.585 0.000 2.287 241 V HA -0.264 3.824 4.120 -0.052 0.000 0.248 241 V C 2.483 178.264 176.094 -0.522 0.000 1.053 241 V CA 1.844 63.784 62.300 -0.599 0.000 1.027 241 V CB -0.287 30.902 31.823 -1.056 0.000 0.646 241 V HN 0.289 nan 8.190 nan 0.000 0.447 242 I N -0.280 119.866 120.570 -0.706 0.000 2.252 242 I HA -0.198 3.941 4.170 -0.052 0.000 0.245 242 I C 2.276 178.222 176.117 -0.286 0.000 1.102 242 I CA 1.430 62.295 61.300 -0.725 0.000 1.385 242 I CB -0.429 37.032 38.000 -0.899 0.000 1.064 242 I HN 0.308 nan 8.210 nan 0.000 0.414 243 D N 0.227 120.466 120.400 -0.270 0.000 2.182 243 D HA -0.257 4.352 4.640 -0.052 0.000 0.201 243 D C 2.052 178.236 176.300 -0.193 0.000 0.986 243 D CA 1.281 55.173 54.000 -0.180 0.000 0.847 243 D CB -0.100 40.597 40.800 -0.172 0.000 0.942 243 D HN 0.467 nan 8.370 nan 0.000 0.467 244 Q N -1.180 118.435 119.800 -0.308 0.000 2.302 244 Q HA -0.019 4.289 4.340 -0.052 0.000 0.202 244 Q C 0.797 176.412 176.000 -0.642 0.000 0.936 244 Q CA 0.672 56.153 55.803 -0.536 0.000 0.886 244 Q CB 0.214 28.474 28.738 -0.796 0.000 0.986 244 Q HN 0.203 nan 8.270 nan 0.000 0.487 245 F N -0.587 119.349 119.950 -0.022 0.000 2.798 245 F HA 0.435 4.930 4.527 -0.052 0.000 0.328 245 F C 0.776 176.738 175.800 0.271 0.000 1.098 245 F CA 0.094 58.177 58.000 0.138 0.000 1.172 245 F CB 1.396 40.518 39.000 0.204 0.000 1.072 245 F HN 0.167 nan 8.300 nan 0.000 0.555 246 G N 0.000 109.023 108.800 0.371 0.000 5.446 246 G HA2 0.000 3.929 3.960 -0.052 0.000 0.244 246 G HA3 0.000 3.929 3.960 -0.052 0.000 0.244 246 G CA 0.000 45.326 45.100 0.377 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925