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 1aqd_1_B DATA FIRST_RESID 4 DATA SEQUENCE RPRFLWQLKF EcHFFNGTER VRLLERCIYN QEESVRFDSD VGEYRAVTEL DATA SEQUENCE GRPDAEYWNS QKDLLEQRRA AVDTYcRHNY GVGESFTVQR RVEPKVTVYP DATA SEQUENCE SKTQPLQHHN LLVcSVSGFY PGSIEVRWFR NGQEEKAGVV STGLIQNGDW DATA SEQUENCE TFQTLVMLET VPRSGEVYTc QVEHPSVTSP LTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.271 176.300 -0.049 0.000 0.893 4 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 4 R CB 0.000 30.311 30.300 0.018 0.000 0.687 5 P HA 0.249 nan 4.420 nan 0.000 0.271 5 P C -0.883 176.164 177.300 -0.422 0.000 1.218 5 P CA -0.432 62.512 63.100 -0.259 0.000 0.780 5 P CB 0.797 32.352 31.700 -0.241 0.000 0.901 6 R N 1.679 121.839 120.500 -0.566 0.000 2.664 6 R HA 0.633 4.973 4.340 -0.000 0.000 0.286 6 R C -0.559 175.270 176.300 -0.785 0.000 0.967 6 R CA -0.580 55.252 56.100 -0.448 0.000 0.933 6 R CB 0.898 31.080 30.300 -0.197 0.000 1.146 6 R HN 0.442 nan 8.270 nan 0.000 0.468 7 F N 1.297 121.277 119.950 0.050 0.000 2.556 7 F HA 0.506 5.033 4.527 -0.000 0.000 0.314 7 F C -0.328 175.518 175.800 0.077 0.000 1.106 7 F CA -1.032 57.010 58.000 0.070 0.000 0.911 7 F CB 1.747 40.863 39.000 0.193 0.000 1.190 7 F HN 0.208 nan 8.300 nan 0.000 0.448 8 L N 3.650 124.956 121.223 0.139 0.000 2.401 8 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 8 L C -1.863 175.179 176.870 0.287 0.000 0.991 8 L CA -0.549 54.386 54.840 0.158 0.000 0.818 8 L CB 2.246 44.320 42.059 0.025 0.000 1.321 8 L HN 0.772 nan 8.230 nan 0.000 0.413 9 W N 5.962 127.334 121.300 0.121 0.000 2.785 9 W HA 0.570 5.230 4.660 -0.001 0.000 0.333 9 W C -1.706 174.871 176.519 0.097 0.000 1.062 9 W CA -0.485 56.953 57.345 0.155 0.000 1.233 9 W CB 2.158 31.731 29.460 0.188 0.000 1.413 9 W HN 0.585 nan 8.180 nan 0.000 0.489 10 Q N 4.177 123.621 119.800 -0.593 0.000 2.359 10 Q HA 0.510 4.849 4.340 -0.000 0.000 0.274 10 Q C -1.710 173.872 176.000 -0.696 0.000 1.074 10 Q CA -1.104 54.428 55.803 -0.452 0.000 0.810 10 Q CB 3.519 32.095 28.738 -0.271 0.000 1.342 10 Q HN 0.416 nan 8.270 nan 0.000 0.427 11 L N 1.476 122.473 121.223 -0.376 0.000 2.410 11 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 11 L C -1.830 174.861 176.870 -0.297 0.000 0.983 11 L CA -0.098 54.535 54.840 -0.345 0.000 0.822 11 L CB 1.811 43.779 42.059 -0.151 0.000 1.285 11 L HN 0.487 nan 8.230 nan 0.000 0.409 12 K N 4.763 124.917 120.400 -0.409 0.000 2.468 12 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 12 K C -1.791 174.533 176.600 -0.461 0.000 0.932 12 K CA -0.320 55.794 56.287 -0.288 0.000 0.794 12 K CB 2.150 34.576 32.500 -0.123 0.000 1.241 12 K HN 0.331 nan 8.250 nan 0.000 0.428 13 F N 1.860 121.884 119.950 0.122 0.000 2.403 13 F HA 0.299 4.826 4.527 -0.001 0.000 0.355 13 F C -0.069 175.852 175.800 0.203 0.000 1.119 13 F CA -0.658 57.450 58.000 0.180 0.000 1.007 13 F CB 1.628 40.741 39.000 0.190 0.000 1.194 13 F HN 0.304 nan 8.300 nan 0.000 0.443 14 E N 2.676 123.049 120.200 0.288 0.000 2.145 14 E HA 0.454 4.804 4.350 -0.000 0.000 0.270 14 E C -1.299 175.372 176.600 0.119 0.000 0.906 14 E CA -0.669 55.815 56.400 0.140 0.000 0.761 14 E CB 1.727 31.512 29.700 0.142 0.000 1.116 14 E HN 0.453 nan 8.360 nan 0.000 0.408 15 c N 3.767 122.335 118.600 -0.054 0.000 2.239 15 c HA 0.283 4.853 4.570 -0.000 0.000 0.323 15 c C -0.144 173.613 174.090 -0.555 0.000 1.205 15 c CA -0.708 55.475 56.329 -0.244 0.000 1.584 15 c CB -0.643 41.743 42.510 -0.206 0.000 2.201 15 c HN 0.669 nan 8.230 nan 0.000 0.475 16 H N 2.910 121.741 119.070 -0.397 0.000 2.556 16 H HA 0.341 4.897 4.556 -0.000 0.000 0.310 16 H C -0.866 174.133 175.328 -0.547 0.000 1.057 16 H CA -0.002 55.847 56.048 -0.332 0.000 1.264 16 H CB 0.871 30.598 29.762 -0.059 0.000 1.404 16 H HN 0.507 nan 8.280 nan 0.000 0.462 17 F N 3.428 123.260 119.950 -0.197 0.000 2.427 17 F HA 0.318 4.844 4.527 -0.001 0.000 0.346 17 F C -0.285 175.234 175.800 -0.468 0.000 1.120 17 F CA -0.799 57.108 58.000 -0.155 0.000 1.033 17 F CB 0.727 39.767 39.000 0.066 0.000 1.126 17 F HN 0.309 nan 8.300 nan 0.000 0.462 18 F N 1.074 121.148 119.950 0.207 0.000 2.482 18 F HA 0.330 4.857 4.527 -0.000 0.000 0.331 18 F C 0.477 176.336 175.800 0.099 0.000 1.115 18 F CA -1.646 56.434 58.000 0.132 0.000 0.955 18 F CB 1.448 40.495 39.000 0.078 0.000 1.136 18 F HN 0.659 nan 8.300 nan 0.000 0.452 19 N N 2.569 121.404 118.700 0.223 0.000 2.642 19 N HA -0.181 4.559 4.740 -0.000 0.000 0.269 19 N C 0.622 176.189 175.510 0.095 0.000 1.073 19 N CA 0.330 53.462 53.050 0.137 0.000 0.748 19 N CB -0.638 37.923 38.487 0.124 0.000 0.894 19 N HN 1.267 nan 8.380 nan 0.000 0.548 20 G N 1.022 109.870 108.800 0.081 0.000 2.536 20 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.280 20 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.280 20 G C 0.466 175.289 174.900 -0.128 0.000 1.152 20 G CA 1.000 46.087 45.100 -0.021 0.000 0.970 20 G HN 1.118 nan 8.290 nan 0.000 0.549 21 T N -1.394 113.022 114.554 -0.229 0.000 3.214 21 T HA 0.533 4.882 4.350 -0.000 0.000 0.264 21 T C 1.314 176.024 174.700 0.016 0.000 1.012 21 T CA 1.127 63.157 62.100 -0.117 0.000 0.901 21 T CB 1.146 69.845 68.868 -0.282 0.000 1.070 21 T HN 0.736 nan 8.240 nan 0.000 0.561 22 E N 1.974 122.197 120.200 0.039 0.000 2.021 22 E HA -0.163 4.186 4.350 -0.000 0.000 0.200 22 E C 1.127 177.778 176.600 0.085 0.000 1.015 22 E CA 0.839 57.272 56.400 0.055 0.000 0.824 22 E CB 0.185 29.924 29.700 0.066 0.000 0.762 22 E HN 0.520 nan 8.360 nan 0.000 0.454 23 R N 0.210 120.807 120.500 0.161 0.000 2.387 23 R HA 0.411 4.751 4.340 -0.000 0.000 0.314 23 R C -1.654 174.830 176.300 0.306 0.000 0.958 23 R CA -0.487 55.719 56.100 0.176 0.000 0.846 23 R CB 1.601 31.966 30.300 0.109 0.000 1.147 23 R HN -0.011 nan 8.270 nan 0.000 0.447 24 V N 4.374 124.396 119.914 0.180 0.000 2.789 24 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 24 V C -0.663 175.489 176.094 0.096 0.000 1.073 24 V CA -0.919 61.435 62.300 0.089 0.000 0.921 24 V CB 2.065 33.869 31.823 -0.031 0.000 1.009 24 V HN 0.778 nan 8.190 nan 0.000 0.426 25 R N 2.813 123.379 120.500 0.110 0.000 2.621 25 R HA 0.755 5.094 4.340 -0.000 0.000 0.284 25 R C -2.157 174.228 176.300 0.143 0.000 0.998 25 R CA -0.677 55.495 56.100 0.120 0.000 0.895 25 R CB 2.084 32.464 30.300 0.134 0.000 1.195 25 R HN 0.617 nan 8.270 nan 0.000 0.450 26 L N 4.792 126.114 121.223 0.164 0.000 2.346 26 L HA 0.587 4.927 4.340 -0.000 0.000 0.276 26 L C -1.879 175.152 176.870 0.268 0.000 1.006 26 L CA -0.407 54.585 54.840 0.254 0.000 0.817 26 L CB 1.751 43.994 42.059 0.307 0.000 1.272 26 L HN 0.646 nan 8.230 nan 0.000 0.421 27 L N 4.551 125.953 121.223 0.299 0.000 2.409 27 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 27 L C -0.748 176.262 176.870 0.232 0.000 0.980 27 L CA -0.346 54.633 54.840 0.232 0.000 0.826 27 L CB 1.957 44.126 42.059 0.183 0.000 1.268 27 L HN 0.668 nan 8.230 nan 0.000 0.407 28 E N 4.633 124.971 120.200 0.230 0.000 2.158 28 E HA 0.540 4.890 4.350 -0.000 0.000 0.271 28 E C -1.141 175.489 176.600 0.051 0.000 0.911 28 E CA -0.702 55.726 56.400 0.048 0.000 0.767 28 E CB 1.233 31.053 29.700 0.200 0.000 1.120 28 E HN 0.497 nan 8.360 nan 0.000 0.405 29 R N 2.809 123.250 120.500 -0.097 0.000 2.621 29 R HA 0.509 4.849 4.340 -0.000 0.000 0.292 29 R C -1.242 174.979 176.300 -0.132 0.000 0.969 29 R CA -0.686 55.390 56.100 -0.039 0.000 0.887 29 R CB 1.877 32.145 30.300 -0.053 0.000 1.180 29 R HN 0.483 nan 8.270 nan 0.000 0.450 30 C N 3.545 122.801 119.300 -0.074 0.000 2.345 30 C HA 0.619 5.079 4.460 -0.000 0.000 0.323 30 C C -0.449 174.338 174.990 -0.338 0.000 1.276 30 C CA -0.805 58.038 59.018 -0.292 0.000 1.543 30 C CB 0.118 27.893 27.740 0.058 0.000 2.211 30 C HN 0.670 nan 8.230 nan 0.000 0.493 31 I N 3.317 123.519 120.570 -0.613 0.000 2.447 31 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 31 I C -0.723 175.242 176.117 -0.253 0.000 1.023 31 I CA -0.420 60.691 61.300 -0.316 0.000 1.083 31 I CB 0.839 38.708 38.000 -0.219 0.000 1.245 31 I HN 0.576 nan 8.210 nan 0.000 0.434 32 Y N 7.965 128.268 120.300 0.005 0.000 2.367 32 Y HA 0.391 4.941 4.550 -0.000 0.000 0.342 32 Y C 0.924 176.911 175.900 0.145 0.000 0.979 32 Y CA -0.206 58.053 58.100 0.266 0.000 1.161 32 Y CB 0.134 38.827 38.460 0.388 0.000 1.155 32 Y HN 0.759 nan 8.280 nan 0.000 0.503 33 N N 2.869 121.329 118.700 -0.399 0.000 2.869 33 N HA -0.369 4.370 4.740 -0.000 0.000 0.185 33 N C 0.601 176.016 175.510 -0.159 0.000 0.446 33 N CA 2.096 54.944 53.050 -0.337 0.000 1.773 33 N CB -0.894 37.311 38.487 -0.470 0.000 1.411 33 N HN 0.813 nan 8.380 nan 0.000 0.389 34 Q N 1.517 121.247 119.800 -0.117 0.000 2.127 34 Q HA 0.215 4.555 4.340 -0.000 0.000 0.222 34 Q C -0.843 175.138 176.000 -0.033 0.000 0.794 34 Q CA 0.021 55.784 55.803 -0.066 0.000 1.010 34 Q CB 0.863 29.569 28.738 -0.055 0.000 1.170 34 Q HN 0.448 nan 8.270 nan 0.000 0.479 35 E N 1.391 121.586 120.200 -0.009 0.000 2.133 35 E HA 0.112 4.462 4.350 -0.000 0.000 0.274 35 E C -1.132 175.496 176.600 0.045 0.000 0.930 35 E CA -0.265 56.156 56.400 0.035 0.000 0.770 35 E CB 1.142 30.891 29.700 0.082 0.000 1.104 35 E HN 0.138 nan 8.360 nan 0.000 0.403 36 E N 3.208 123.421 120.200 0.022 0.000 2.257 36 E HA 0.021 4.371 4.350 -0.000 0.000 0.278 36 E C 0.243 176.879 176.600 0.060 0.000 1.049 36 E CA 0.099 56.507 56.400 0.014 0.000 0.876 36 E CB 0.744 30.447 29.700 0.004 0.000 1.035 36 E HN 0.651 nan 8.360 nan 0.000 0.419 37 S N 3.359 119.114 115.700 0.092 0.000 2.441 37 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 37 S C 0.594 175.255 174.600 0.102 0.000 1.043 37 S CA -0.101 58.171 58.200 0.120 0.000 0.948 37 S CB 0.765 64.084 63.200 0.199 0.000 0.810 37 S HN 0.321 nan 8.310 nan 0.000 0.504 38 V N 1.980 121.973 119.914 0.132 0.000 3.012 38 V HA 0.745 4.865 4.120 -0.000 0.000 0.307 38 V C -1.776 174.468 176.094 0.251 0.000 1.166 38 V CA -1.102 61.301 62.300 0.171 0.000 0.974 38 V CB 2.313 34.209 31.823 0.121 0.000 1.040 38 V HN 0.780 nan 8.190 nan 0.000 0.428 39 R N 4.328 125.003 120.500 0.292 0.000 2.740 39 R HA 0.643 4.983 4.340 -0.000 0.000 0.273 39 R C -2.295 174.194 176.300 0.315 0.000 0.998 39 R CA -0.669 55.602 56.100 0.286 0.000 0.900 39 R CB 1.960 32.337 30.300 0.128 0.000 1.223 39 R HN 0.628 nan 8.270 nan 0.000 0.466 40 F N 2.383 122.376 119.950 0.071 0.000 2.426 40 F HA 0.399 4.925 4.527 -0.001 0.000 0.348 40 F C -1.088 174.665 175.800 -0.079 0.000 1.124 40 F CA -0.665 57.206 58.000 -0.216 0.000 1.008 40 F CB 1.673 40.351 39.000 -0.536 0.000 1.139 40 F HN 0.628 nan 8.300 nan 0.000 0.452 41 D N 3.532 123.460 120.400 -0.786 0.000 2.425 41 D HA 0.137 4.776 4.640 -0.000 0.000 0.240 41 D C 0.908 176.734 176.300 -0.790 0.000 1.080 41 D CA 0.006 53.701 54.000 -0.509 0.000 0.836 41 D CB 2.012 42.636 40.800 -0.294 0.000 1.125 41 D HN 0.623 nan 8.370 nan 0.000 0.525 42 S N 2.958 118.420 115.700 -0.397 0.000 2.402 42 S HA -0.232 4.238 4.470 -0.000 0.000 0.233 42 S C 1.027 175.509 174.600 -0.195 0.000 1.030 42 S CA 1.122 59.215 58.200 -0.179 0.000 1.003 42 S CB -0.051 63.208 63.200 0.099 0.000 0.813 42 S HN 0.423 nan 8.310 nan 0.000 0.477 43 D N 0.468 120.755 120.400 -0.188 0.000 2.371 43 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 43 D C 1.643 177.844 176.300 -0.167 0.000 0.986 43 D CA 0.370 54.282 54.000 -0.146 0.000 0.899 43 D CB 0.127 40.849 40.800 -0.128 0.000 0.902 43 D HN 0.418 nan 8.370 nan 0.000 0.530 44 V N -1.139 118.618 119.914 -0.261 0.000 2.788 44 V HA 0.262 4.382 4.120 -0.000 0.000 0.241 44 V C 1.944 177.907 176.094 -0.219 0.000 1.083 44 V CA 1.040 63.202 62.300 -0.230 0.000 1.103 44 V CB 0.323 31.992 31.823 -0.257 0.000 0.800 44 V HN 0.304 nan 8.190 nan 0.000 0.476 45 G N 1.089 109.671 108.800 -0.363 0.000 2.217 45 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 45 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 45 G C 0.176 175.087 174.900 0.017 0.000 0.990 45 G CA 0.438 45.459 45.100 -0.131 0.000 0.627 45 G HN 0.707 nan 8.290 nan 0.000 0.522 46 E N -1.021 119.077 120.200 -0.170 0.000 2.454 46 E HA 0.628 4.977 4.350 -0.000 0.000 0.279 46 E C -0.917 175.684 176.600 0.001 0.000 1.029 46 E CA -1.352 55.105 56.400 0.095 0.000 0.831 46 E CB 0.809 30.597 29.700 0.147 0.000 1.405 46 E HN 0.125 nan 8.360 nan 0.000 0.463 47 Y N 0.342 120.832 120.300 0.317 0.000 2.357 47 Y HA 0.358 4.907 4.550 -0.001 0.000 0.340 47 Y C 0.536 176.511 175.900 0.125 0.000 1.260 47 Y CA 0.088 58.353 58.100 0.275 0.000 1.425 47 Y CB 0.732 39.405 38.460 0.355 0.000 1.326 47 Y HN 0.208 nan 8.280 nan 0.000 0.580 48 R N 0.785 121.450 120.500 0.276 0.000 2.584 48 R HA 0.556 4.895 4.340 -0.000 0.000 0.276 48 R C -1.307 175.068 176.300 0.125 0.000 1.046 48 R CA -1.204 54.980 56.100 0.140 0.000 0.906 48 R CB 1.727 32.066 30.300 0.066 0.000 1.215 48 R HN 0.716 nan 8.270 nan 0.000 0.449 49 A N 2.178 125.042 122.820 0.073 0.000 2.409 49 A HA 0.317 4.637 4.320 -0.000 0.000 0.267 49 A C 1.085 178.698 177.584 0.049 0.000 1.127 49 A CA -0.386 51.679 52.037 0.048 0.000 0.795 49 A CB 0.478 19.486 19.000 0.015 0.000 1.061 49 A HN 0.483 nan 8.150 nan 0.000 0.502 50 V N 2.400 122.349 119.914 0.057 0.000 2.446 50 V HA -0.006 4.113 4.120 -0.000 0.000 0.244 50 V C 1.531 177.649 176.094 0.040 0.000 1.039 50 V CA 2.210 64.538 62.300 0.047 0.000 1.045 50 V CB -0.564 31.291 31.823 0.052 0.000 0.681 50 V HN 1.033 nan 8.190 nan 0.000 0.459 51 T N -3.900 110.682 114.554 0.046 0.000 2.916 51 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 51 T C 0.605 175.324 174.700 0.031 0.000 1.064 51 T CA -0.634 61.491 62.100 0.042 0.000 1.011 51 T CB 2.056 70.959 68.868 0.059 0.000 1.152 51 T HN 0.054 nan 8.240 nan 0.000 0.510 52 E N 0.133 120.347 120.200 0.023 0.000 2.267 52 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 52 E C 1.681 178.280 176.600 -0.001 0.000 0.998 52 E CA 0.594 56.999 56.400 0.008 0.000 0.830 52 E CB -0.222 29.482 29.700 0.006 0.000 0.751 52 E HN 0.557 nan 8.360 nan 0.000 0.491 53 L N 0.101 121.335 121.223 0.018 0.000 2.376 53 L HA 0.018 4.357 4.340 -0.000 0.000 0.219 53 L C 1.879 178.741 176.870 -0.013 0.000 1.133 53 L CA 1.477 56.320 54.840 0.004 0.000 0.816 53 L CB -0.153 41.934 42.059 0.047 0.000 0.933 53 L HN 0.061 nan 8.230 nan 0.000 0.449 54 G N -1.891 106.910 108.800 0.001 0.000 3.126 54 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.224 54 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.224 54 G C 1.585 176.431 174.900 -0.090 0.000 1.142 54 G CA 0.127 45.208 45.100 -0.033 0.000 0.759 54 G HN 0.271 nan 8.290 nan 0.000 0.550 55 R N 0.897 121.359 120.500 -0.063 0.000 2.091 55 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 55 R C -0.257 175.977 176.300 -0.110 0.000 1.136 55 R CA 1.619 57.680 56.100 -0.065 0.000 0.959 55 R CB -0.676 29.601 30.300 -0.038 0.000 0.856 55 R HN 0.262 nan 8.270 nan 0.000 0.437 56 P HA -0.158 nan 4.420 nan 0.000 0.214 56 P C 0.356 177.503 177.300 -0.254 0.000 1.163 56 P CA 1.619 64.620 63.100 -0.165 0.000 0.889 56 P CB -0.068 31.525 31.700 -0.179 0.000 0.790 57 D N -0.595 119.543 120.400 -0.436 0.000 2.104 57 D HA -0.170 4.469 4.640 -0.000 0.000 0.194 57 D C 1.983 177.747 176.300 -0.894 0.000 0.994 57 D CA 1.767 55.174 54.000 -0.989 0.000 0.830 57 D CB -0.902 39.123 40.800 -1.292 0.000 0.959 57 D HN 0.083 nan 8.370 nan 0.000 0.452 58 A N 1.274 123.837 122.820 -0.428 0.000 1.883 58 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 58 A C 2.128 179.684 177.584 -0.046 0.000 1.186 58 A CA 1.718 53.675 52.037 -0.133 0.000 0.624 58 A CB -0.613 18.388 19.000 0.001 0.000 0.822 58 A HN 0.236 nan 8.150 nan 0.000 0.444 59 E N -1.639 118.528 120.200 -0.054 0.000 2.038 59 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 59 E C 1.989 178.633 176.600 0.072 0.000 1.000 59 E CA 1.611 58.021 56.400 0.017 0.000 0.803 59 E CB -0.384 29.317 29.700 0.001 0.000 0.750 59 E HN 0.754 nan 8.360 nan 0.000 0.448 60 Y N 0.687 120.901 120.300 -0.143 0.000 2.089 60 Y HA -0.233 4.317 4.550 -0.001 0.000 0.282 60 Y C 1.842 177.794 175.900 0.086 0.000 1.139 60 Y CA 1.397 59.451 58.100 -0.077 0.000 1.123 60 Y CB -0.579 37.777 38.460 -0.174 0.000 0.980 60 Y HN 0.115 nan 8.280 nan 0.000 0.493 61 W N 0.810 121.930 121.300 -0.300 0.000 2.392 61 W HA -0.159 4.501 4.660 -0.001 0.000 0.279 61 W C 1.992 178.454 176.519 -0.094 0.000 1.225 61 W CA 1.075 58.164 57.345 -0.427 0.000 1.233 61 W CB -1.470 27.558 29.460 -0.719 0.000 1.122 61 W HN 0.216 nan 8.180 nan 0.000 0.561 62 N N 0.135 118.977 118.700 0.237 0.000 2.331 62 N HA -0.139 4.601 4.740 -0.000 0.000 0.180 62 N C 2.042 177.640 175.510 0.146 0.000 1.019 62 N CA 1.695 54.895 53.050 0.250 0.000 0.881 62 N CB -0.665 37.956 38.487 0.223 0.000 0.972 62 N HN 0.154 nan 8.380 nan 0.000 0.435 63 S N 0.712 116.476 115.700 0.105 0.000 2.343 63 S HA -0.110 4.359 4.470 -0.000 0.000 0.219 63 S C 0.778 175.410 174.600 0.053 0.000 1.033 63 S CA 0.619 58.871 58.200 0.086 0.000 1.014 63 S CB -0.385 62.888 63.200 0.121 0.000 0.915 63 S HN 0.142 nan 8.310 nan 0.000 0.435 64 Q N 2.302 122.096 119.800 -0.009 0.000 2.244 64 Q HA 0.115 4.454 4.340 -0.000 0.000 0.278 64 Q C 0.793 176.803 176.000 0.016 0.000 1.093 64 Q CA 0.392 56.176 55.803 -0.032 0.000 0.916 64 Q CB 0.726 29.377 28.738 -0.146 0.000 1.159 64 Q HN 0.876 nan 8.270 nan 0.000 0.384 65 K N 0.940 121.352 120.400 0.020 0.000 2.353 65 K HA 0.075 4.394 4.320 -0.000 0.000 0.195 65 K C 0.014 176.620 176.600 0.010 0.000 1.031 65 K CA 0.042 56.348 56.287 0.031 0.000 1.079 65 K CB 0.601 33.122 32.500 0.035 0.000 0.857 65 K HN 0.140 nan 8.250 nan 0.000 0.535 66 D N 1.854 122.248 120.400 -0.011 0.000 2.149 66 D HA -0.090 4.550 4.640 -0.000 0.000 0.206 66 D C 1.927 178.198 176.300 -0.050 0.000 0.967 66 D CA 0.918 54.902 54.000 -0.028 0.000 0.848 66 D CB -0.113 40.667 40.800 -0.033 0.000 0.998 66 D HN 0.254 nan 8.370 nan 0.000 0.474 67 L N 0.107 121.294 121.223 -0.060 0.000 2.079 67 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 67 L C 1.993 178.814 176.870 -0.081 0.000 1.081 67 L CA 1.567 56.353 54.840 -0.089 0.000 0.752 67 L CB -0.596 41.394 42.059 -0.115 0.000 0.896 67 L HN -0.037 nan 8.230 nan 0.000 0.433 68 L N -0.715 120.501 121.223 -0.012 0.000 2.109 68 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 68 L C 2.738 179.576 176.870 -0.052 0.000 1.086 68 L CA 0.721 55.554 54.840 -0.012 0.000 0.760 68 L CB -0.662 41.459 42.059 0.103 0.000 0.910 68 L HN 0.308 nan 8.230 nan 0.000 0.437 69 E N 0.024 120.205 120.200 -0.032 0.000 2.072 69 E HA -0.231 4.118 4.350 -0.000 0.000 0.190 69 E C 1.984 178.546 176.600 -0.064 0.000 0.982 69 E CA 0.895 57.279 56.400 -0.026 0.000 0.803 69 E CB -0.157 29.536 29.700 -0.012 0.000 0.755 69 E HN 0.425 nan 8.360 nan 0.000 0.453 70 Q N 0.326 120.066 119.800 -0.099 0.000 2.045 70 Q HA -0.210 4.129 4.340 -0.000 0.000 0.206 70 Q C 2.073 177.963 176.000 -0.183 0.000 0.991 70 Q CA 1.600 57.325 55.803 -0.130 0.000 0.851 70 Q CB 0.116 28.764 28.738 -0.150 0.000 0.911 70 Q HN -0.013 nan 8.270 nan 0.000 0.418 71 R N 0.271 120.585 120.500 -0.309 0.000 2.073 71 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 71 R C 2.234 178.375 176.300 -0.265 0.000 1.134 71 R CA 1.520 57.306 56.100 -0.522 0.000 0.952 71 R CB -0.673 28.823 30.300 -1.340 0.000 0.850 71 R HN 0.387 nan 8.270 nan 0.000 0.433 72 R N 0.198 120.637 120.500 -0.102 0.000 2.170 72 R HA -0.076 4.264 4.340 -0.000 0.000 0.242 72 R C 1.807 178.154 176.300 0.078 0.000 1.145 72 R CA 1.469 57.645 56.100 0.125 0.000 0.984 72 R CB -0.220 30.154 30.300 0.122 0.000 0.869 72 R HN 0.172 nan 8.270 nan 0.000 0.455 73 A N 0.204 123.034 122.820 0.017 0.000 2.308 73 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 73 A C 1.987 179.595 177.584 0.039 0.000 1.216 73 A CA 0.554 52.606 52.037 0.025 0.000 0.864 73 A CB 0.129 19.130 19.000 0.002 0.000 0.902 73 A HN 0.293 nan 8.150 nan 0.000 0.499 74 A N -0.223 122.616 122.820 0.033 0.000 2.015 74 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 74 A C 1.948 179.650 177.584 0.197 0.000 1.163 74 A CA 1.492 53.580 52.037 0.085 0.000 0.646 74 A CB -0.635 18.362 19.000 -0.005 0.000 0.806 74 A HN 0.348 nan 8.150 nan 0.000 0.448 75 V N 0.315 120.323 119.914 0.157 0.000 2.568 75 V HA -0.242 3.877 4.120 -0.000 0.000 0.253 75 V C 1.836 178.010 176.094 0.133 0.000 1.072 75 V CA 2.319 64.705 62.300 0.142 0.000 1.084 75 V CB -0.527 31.364 31.823 0.113 0.000 0.676 75 V HN 0.552 nan 8.190 nan 0.000 0.469 76 D N -0.824 119.649 120.400 0.122 0.000 2.725 76 D HA -0.033 4.606 4.640 -0.000 0.000 0.269 76 D C 2.367 178.749 176.300 0.136 0.000 1.018 76 D CA 1.577 55.645 54.000 0.114 0.000 0.956 76 D CB -0.221 40.626 40.800 0.079 0.000 1.141 76 D HN 0.563 nan 8.370 nan 0.000 0.478 77 T N -1.349 113.272 114.554 0.112 0.000 2.867 77 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 77 T C 1.858 176.652 174.700 0.155 0.000 1.057 77 T CA 0.944 63.095 62.100 0.085 0.000 1.136 77 T CB -0.181 68.701 68.868 0.024 0.000 0.874 77 T HN 0.128 nan 8.240 nan 0.000 0.466 78 Y N -0.193 120.142 120.300 0.059 0.000 2.583 78 Y HA 0.291 4.841 4.550 -0.001 0.000 0.270 78 Y C 2.581 178.595 175.900 0.190 0.000 1.113 78 Y CA -0.366 57.786 58.100 0.085 0.000 1.307 78 Y CB -0.301 38.160 38.460 0.001 0.000 1.369 78 Y HN 0.247 nan 8.280 nan 0.000 0.506 79 c N 1.736 120.410 118.600 0.125 0.000 2.455 79 c HA -0.138 4.432 4.570 -0.000 0.000 0.281 79 c C 2.617 176.910 174.090 0.338 0.000 1.237 79 c CA 1.711 58.105 56.329 0.109 0.000 1.726 79 c CB -1.259 41.289 42.510 0.063 0.000 2.068 79 c HN 0.518 nan 8.230 nan 0.000 0.466 80 R N -0.470 120.203 120.500 0.289 0.000 2.193 80 R HA -0.135 4.204 4.340 -0.000 0.000 0.229 80 R C 2.016 178.418 176.300 0.171 0.000 1.110 80 R CA 1.460 57.703 56.100 0.238 0.000 0.988 80 R CB -0.495 29.889 30.300 0.140 0.000 0.871 80 R HN 0.745 nan 8.270 nan 0.000 0.458 81 H N 0.845 119.971 119.070 0.094 0.000 2.333 81 H HA 0.011 4.566 4.556 -0.001 0.000 0.302 81 H C 1.703 177.058 175.328 0.044 0.000 1.075 81 H CA 1.639 57.724 56.048 0.062 0.000 1.348 81 H CB 0.078 29.877 29.762 0.062 0.000 1.393 81 H HN 0.023 nan 8.280 nan 0.000 0.509 82 N N -0.452 118.264 118.700 0.027 0.000 2.188 82 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 82 N C 1.581 177.029 175.510 -0.104 0.000 1.018 82 N CA 1.070 54.086 53.050 -0.057 0.000 0.858 82 N CB -0.600 37.848 38.487 -0.066 0.000 0.989 82 N HN 0.415 nan 8.380 nan 0.000 0.426 83 Y N 1.388 121.557 120.300 -0.218 0.000 2.097 83 Y HA -0.128 4.422 4.550 0.000 0.000 0.282 83 Y C 2.353 178.049 175.900 -0.339 0.000 1.152 83 Y CA 1.985 59.831 58.100 -0.423 0.000 1.136 83 Y CB -0.824 37.273 38.460 -0.605 0.000 0.975 83 Y HN 0.039 nan 8.280 nan 0.000 0.498 84 G N -0.320 108.513 108.800 0.056 0.000 2.553 84 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.218 84 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.218 84 G C 1.728 176.530 174.900 -0.164 0.000 1.195 84 G CA 2.003 47.075 45.100 -0.046 0.000 0.779 84 G HN 0.376 nan 8.290 nan 0.000 0.577 85 V N 1.217 120.980 119.914 -0.251 0.000 2.490 85 V HA -0.021 4.098 4.120 -0.000 0.000 0.250 85 V C 2.943 178.901 176.094 -0.227 0.000 1.061 85 V CA 1.990 64.170 62.300 -0.200 0.000 1.064 85 V CB -0.692 31.020 31.823 -0.185 0.000 0.670 85 V HN 0.494 nan 8.190 nan 0.000 0.461 86 G N -1.186 107.369 108.800 -0.409 0.000 2.662 86 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.212 86 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.212 86 G C 1.358 175.603 174.900 -1.091 0.000 1.141 86 G CA 0.541 45.089 45.100 -0.920 0.000 0.797 86 G HN 0.522 nan 8.290 nan 0.000 0.531 87 E N 1.541 121.344 120.200 -0.661 0.000 2.164 87 E HA -0.322 4.028 4.350 -0.000 0.000 0.206 87 E C 2.642 178.996 176.600 -0.410 0.000 1.032 87 E CA 2.006 58.086 56.400 -0.534 0.000 0.832 87 E CB -0.149 29.377 29.700 -0.290 0.000 0.742 87 E HN 0.540 nan 8.360 nan 0.000 0.460 88 S N 0.265 115.767 115.700 -0.330 0.000 2.353 88 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 88 S C 1.842 176.370 174.600 -0.119 0.000 1.035 88 S CA 1.537 59.647 58.200 -0.151 0.000 1.025 88 S CB -0.933 62.257 63.200 -0.017 0.000 0.902 88 S HN 0.523 nan 8.310 nan 0.000 0.440 89 F N 2.265 122.109 119.950 -0.177 0.000 2.765 89 F HA 0.402 4.929 4.527 0.000 0.000 0.302 89 F C 1.819 177.439 175.800 -0.301 0.000 1.111 89 F CA 0.317 58.169 58.000 -0.247 0.000 1.359 89 F CB -0.737 38.084 39.000 -0.298 0.000 1.097 89 F HN 0.430 nan 8.300 nan 0.000 0.577 90 T N -3.226 111.087 114.554 -0.402 0.000 3.393 90 T HA 0.112 4.461 4.350 -0.000 0.000 0.231 90 T C 1.605 176.282 174.700 -0.038 0.000 0.983 90 T CA 0.833 62.826 62.100 -0.179 0.000 1.272 90 T CB -0.848 67.873 68.868 -0.245 0.000 1.214 90 T HN -0.035 nan 8.240 nan 0.000 0.368 91 V N 2.493 122.274 119.914 -0.222 0.000 2.453 91 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 91 V C 2.432 178.502 176.094 -0.040 0.000 1.068 91 V CA 1.814 64.011 62.300 -0.172 0.000 1.070 91 V CB -0.777 30.820 31.823 -0.377 0.000 0.664 91 V HN 0.547 nan 8.190 nan 0.000 0.461 92 Q N -0.718 119.049 119.800 -0.055 0.000 2.282 92 Q HA 0.166 4.505 4.340 -0.000 0.000 0.206 92 Q C 1.111 177.150 176.000 0.065 0.000 0.878 92 Q CA -0.154 55.650 55.803 0.002 0.000 0.944 92 Q CB -0.035 28.685 28.738 -0.030 0.000 1.100 92 Q HN 0.640 nan 8.270 nan 0.000 0.509 93 R N 1.385 121.951 120.500 0.110 0.000 2.640 93 R HA 0.116 4.455 4.340 -0.000 0.000 0.270 93 R C -0.590 175.902 176.300 0.319 0.000 1.024 93 R CA 0.484 56.672 56.100 0.146 0.000 1.085 93 R CB 0.444 30.735 30.300 -0.015 0.000 0.963 93 R HN -0.105 nan 8.270 nan 0.000 0.426 94 R N 3.420 124.073 120.500 0.255 0.000 2.695 94 R HA 0.251 4.590 4.340 -0.000 0.000 0.288 94 R C -1.614 174.852 176.300 0.277 0.000 1.344 94 R CA -0.530 55.745 56.100 0.292 0.000 1.005 94 R CB 1.990 32.394 30.300 0.174 0.000 1.233 94 R HN 0.346 nan 8.270 nan 0.000 0.442 95 V N 1.971 122.113 119.914 0.380 0.000 2.459 95 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 95 V C 0.266 176.529 176.094 0.283 0.000 1.029 95 V CA -0.789 61.687 62.300 0.293 0.000 0.874 95 V CB 1.751 33.751 31.823 0.295 0.000 0.985 95 V HN 0.616 nan 8.190 nan 0.000 0.438 96 E N 6.256 126.568 120.200 0.187 0.000 2.331 96 E HA 0.339 4.689 4.350 -0.000 0.000 0.272 96 E C -2.399 174.248 176.600 0.078 0.000 1.036 96 E CA -1.899 54.578 56.400 0.127 0.000 0.864 96 E CB 1.495 31.256 29.700 0.102 0.000 1.035 96 E HN 0.451 nan 8.360 nan 0.000 0.408 97 P HA 0.132 nan 4.420 nan 0.000 0.275 97 P C -1.351 175.963 177.300 0.024 0.000 1.228 97 P CA -0.347 62.755 63.100 0.002 0.000 0.786 97 P CB 0.665 32.212 31.700 -0.254 0.000 0.927 98 K N 1.469 121.911 120.400 0.070 0.000 2.248 98 K HA 0.417 4.737 4.320 -0.000 0.000 0.281 98 K C -0.624 176.004 176.600 0.046 0.000 1.054 98 K CA -0.527 55.795 56.287 0.059 0.000 0.903 98 K CB 0.707 33.252 32.500 0.076 0.000 1.077 98 K HN 0.154 nan 8.250 nan 0.000 0.474 99 V N 3.189 123.118 119.914 0.025 0.000 2.384 99 V HA 0.443 4.562 4.120 -0.000 0.000 0.287 99 V C -0.288 175.839 176.094 0.056 0.000 1.020 99 V CA -0.690 61.618 62.300 0.012 0.000 0.850 99 V CB 1.686 33.485 31.823 -0.039 0.000 0.987 99 V HN 0.747 nan 8.190 nan 0.000 0.436 100 T N 4.087 118.700 114.554 0.099 0.000 2.876 100 T HA 0.687 5.037 4.350 -0.000 0.000 0.289 100 T C -0.694 174.133 174.700 0.213 0.000 1.014 100 T CA -0.457 61.751 62.100 0.180 0.000 0.986 100 T CB 2.050 71.064 68.868 0.244 0.000 1.021 100 T HN 0.335 nan 8.240 nan 0.000 0.458 101 V N 4.236 124.305 119.914 0.258 0.000 2.588 101 V HA 0.749 4.869 4.120 -0.000 0.000 0.304 101 V C -1.431 174.840 176.094 0.295 0.000 1.042 101 V CA -0.850 61.575 62.300 0.207 0.000 0.877 101 V CB 1.131 33.101 31.823 0.244 0.000 0.996 101 V HN 0.950 nan 8.190 nan 0.000 0.425 102 Y N 3.976 124.276 120.300 -0.001 0.000 2.565 102 Y HA 0.753 5.304 4.550 0.001 0.000 0.330 102 Y C -3.208 172.546 175.900 -0.243 0.000 1.150 102 Y CA -2.824 55.231 58.100 -0.074 0.000 1.055 102 Y CB 1.765 40.238 38.460 0.021 0.000 1.337 102 Y HN 0.421 nan 8.280 nan 0.000 0.457 103 P HA 0.102 nan 4.420 nan 0.000 0.280 103 P C 0.418 177.690 177.300 -0.047 0.000 1.244 103 P CA 0.033 62.938 63.100 -0.325 0.000 0.784 103 P CB 2.013 33.550 31.700 -0.272 0.000 0.913 104 S N 2.896 118.533 115.700 -0.105 0.000 2.382 104 S HA -0.088 4.381 4.470 -0.000 0.000 0.228 104 S C 0.768 175.395 174.600 0.044 0.000 1.027 104 S CA 0.977 59.190 58.200 0.021 0.000 0.991 104 S CB -0.346 62.838 63.200 -0.027 0.000 0.823 104 S HN 0.447 nan 8.310 nan 0.000 0.469 105 K N -0.014 120.389 120.400 0.005 0.000 2.328 105 K HA 0.433 4.752 4.320 -0.000 0.000 0.246 105 K C -0.927 175.691 176.600 0.031 0.000 0.955 105 K CA -0.376 55.923 56.287 0.020 0.000 0.817 105 K CB 1.865 34.368 32.500 0.005 0.000 1.208 105 K HN -0.141 nan 8.250 nan 0.000 0.432 106 T N 1.901 116.479 114.554 0.040 0.000 3.341 106 T HA 0.051 4.401 4.350 -0.000 0.000 0.234 106 T C -0.372 174.353 174.700 0.042 0.000 0.890 106 T CA 0.235 62.369 62.100 0.057 0.000 0.952 106 T CB -0.373 68.529 68.868 0.058 0.000 1.146 106 T HN 0.312 nan 8.240 nan 0.000 0.591 107 Q N 3.631 123.447 119.800 0.027 0.000 2.421 107 Q HA 0.225 4.565 4.340 -0.000 0.000 0.242 107 Q C -2.144 173.906 176.000 0.084 0.000 1.024 107 Q CA -2.257 53.550 55.803 0.008 0.000 0.891 107 Q CB 0.826 29.524 28.738 -0.066 0.000 1.222 107 Q HN 0.240 nan 8.270 nan 0.000 0.483 108 P HA -0.182 nan 4.420 nan 0.000 0.265 108 P C -0.085 177.331 177.300 0.194 0.000 1.167 108 P CA 0.448 63.643 63.100 0.159 0.000 0.760 108 P CB 0.602 32.384 31.700 0.136 0.000 0.783 109 L N 2.977 124.252 121.223 0.087 0.000 2.714 109 L HA -0.224 4.116 4.340 -0.000 0.000 0.301 109 L C 1.573 178.322 176.870 -0.202 0.000 1.248 109 L CA 1.002 55.842 54.840 -0.000 0.000 0.885 109 L CB -0.541 41.531 42.059 0.022 0.000 1.143 109 L HN 0.678 nan 8.230 nan 0.000 0.500 110 Q N -0.053 119.630 119.800 -0.195 0.000 2.430 110 Q HA -0.170 4.170 4.340 -0.000 0.000 0.226 110 Q C -0.669 175.055 176.000 -0.461 0.000 0.681 110 Q CA 0.685 56.312 55.803 -0.294 0.000 1.295 110 Q CB -1.200 27.364 28.738 -0.290 0.000 1.294 110 Q HN 0.766 nan 8.270 nan 0.000 0.805 111 H N -0.173 118.886 119.070 -0.018 0.000 2.495 111 H HA 0.335 4.891 4.556 -0.000 0.000 0.348 111 H C 0.058 175.331 175.328 -0.092 0.000 1.113 111 H CA -0.792 55.202 56.048 -0.091 0.000 1.195 111 H CB 0.772 30.441 29.762 -0.155 0.000 1.521 111 H HN 0.222 nan 8.280 nan 0.000 0.509 112 H N 1.115 120.240 119.070 0.092 0.000 3.140 112 H HA 0.058 4.614 4.556 -0.001 0.000 0.316 112 H C -0.399 174.917 175.328 -0.019 0.000 0.986 112 H CA 0.075 56.129 56.048 0.009 0.000 1.397 112 H CB 0.154 29.913 29.762 -0.004 0.000 1.377 112 H HN 0.476 nan 8.280 nan 0.000 0.585 113 N N 2.104 120.848 118.700 0.073 0.000 2.416 113 N HA 0.330 5.070 4.740 -0.000 0.000 0.276 113 N C -1.912 173.504 175.510 -0.158 0.000 1.261 113 N CA -0.915 52.116 53.050 -0.031 0.000 0.790 113 N CB 1.716 40.136 38.487 -0.111 0.000 1.554 113 N HN 0.497 nan 8.380 nan 0.000 0.481 114 L N 1.943 123.052 121.223 -0.190 0.000 2.280 114 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 114 L C -0.643 175.983 176.870 -0.407 0.000 1.023 114 L CA -0.387 54.289 54.840 -0.274 0.000 0.819 114 L CB 0.654 42.609 42.059 -0.175 0.000 1.212 114 L HN 0.490 nan 8.230 nan 0.000 0.420 115 L N 5.306 126.171 121.223 -0.598 0.000 2.265 115 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 115 L C -0.656 175.928 176.870 -0.475 0.000 1.058 115 L CA -0.574 53.830 54.840 -0.727 0.000 0.809 115 L CB 1.501 42.891 42.059 -1.115 0.000 1.179 115 L HN 0.270 nan 8.230 nan 0.000 0.429 116 V N 3.726 123.375 119.914 -0.441 0.000 2.370 116 V HA 0.148 4.267 4.120 -0.000 0.000 0.279 116 V C 0.017 175.995 176.094 -0.193 0.000 1.029 116 V CA -0.629 61.445 62.300 -0.375 0.000 0.870 116 V CB 1.576 32.868 31.823 -0.886 0.000 0.984 116 V HN 0.837 nan 8.190 nan 0.000 0.451 117 c N 5.355 124.033 118.600 0.129 0.000 2.203 117 c HA 0.520 5.090 4.570 -0.000 0.000 0.325 117 c C 0.885 174.966 174.090 -0.014 0.000 1.156 117 c CA -0.315 56.015 56.329 0.003 0.000 1.597 117 c CB -0.462 41.917 42.510 -0.218 0.000 2.148 117 c HN 0.921 nan 8.230 nan 0.000 0.472 118 S N 4.768 120.495 115.700 0.044 0.000 2.439 118 S HA 0.562 5.032 4.470 -0.000 0.000 0.282 118 S C -0.428 174.227 174.600 0.091 0.000 1.170 118 S CA -0.404 57.870 58.200 0.123 0.000 1.054 118 S CB 0.269 63.638 63.200 0.281 0.000 0.956 118 S HN 0.698 nan 8.310 nan 0.000 0.490 119 V N 5.860 125.824 119.914 0.083 0.000 2.334 119 V HA 0.612 4.732 4.120 -0.000 0.000 0.281 119 V C 0.207 176.462 176.094 0.269 0.000 1.016 119 V CA -0.642 61.697 62.300 0.064 0.000 0.832 119 V CB 0.708 32.461 31.823 -0.117 0.000 0.999 119 V HN 0.937 nan 8.190 nan 0.000 0.439 120 S N 2.366 118.223 115.700 0.262 0.000 2.740 120 S HA 0.837 5.307 4.470 -0.000 0.000 0.300 120 S C 0.826 175.620 174.600 0.322 0.000 1.147 120 S CA -0.134 58.258 58.200 0.319 0.000 0.871 120 S CB 1.648 64.951 63.200 0.172 0.000 1.173 120 S HN 2.110 nan 8.310 nan 0.000 0.510 121 G N 0.377 109.284 108.800 0.179 0.000 2.233 121 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.270 121 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.270 121 G C -0.178 174.848 174.900 0.210 0.000 1.011 121 G CA 0.875 46.057 45.100 0.137 0.000 0.762 121 G HN 1.416 nan 8.290 nan 0.000 0.511 122 F N -1.633 118.363 119.950 0.077 0.000 2.399 122 F HA 0.841 5.368 4.527 -0.000 0.000 0.328 122 F C -0.223 175.722 175.800 0.242 0.000 1.084 122 F CA -2.823 55.178 58.000 0.003 0.000 1.053 122 F CB 1.091 39.863 39.000 -0.381 0.000 1.209 122 F HN 0.096 nan 8.300 nan 0.000 0.502 123 Y N 3.243 123.787 120.300 0.407 0.000 2.390 123 Y HA 0.414 4.964 4.550 -0.001 0.000 0.324 123 Y C -2.816 173.378 175.900 0.490 0.000 1.151 123 Y CA -2.326 56.037 58.100 0.439 0.000 1.053 123 Y CB 2.239 40.920 38.460 0.368 0.000 1.277 123 Y HN 0.542 nan 8.280 nan 0.000 0.432 124 P HA 0.166 nan 4.420 nan 0.000 0.293 124 P C 0.417 177.449 177.300 -0.446 0.000 1.298 124 P CA 0.549 63.249 63.100 -0.666 0.000 0.757 124 P CB 1.047 32.501 31.700 -0.410 0.000 1.262 125 G N -0.086 108.126 108.800 -0.980 0.000 2.404 125 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 125 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 125 G C 0.572 175.263 174.900 -0.349 0.000 1.174 125 G CA 0.662 45.004 45.100 -1.263 0.000 0.780 125 G HN 0.712 nan 8.290 nan 0.000 0.537 126 S N -0.239 115.331 115.700 -0.216 0.000 2.552 126 S HA 0.460 4.930 4.470 -0.000 0.000 0.289 126 S C -0.339 174.264 174.600 0.006 0.000 1.304 126 S CA -0.215 57.928 58.200 -0.095 0.000 1.063 126 S CB 1.460 64.596 63.200 -0.107 0.000 0.848 126 S HN 0.530 nan 8.310 nan 0.000 0.499 127 I N 0.544 121.095 120.570 -0.032 0.000 2.842 127 I HA 0.368 4.538 4.170 -0.000 0.000 0.296 127 I C -1.991 174.071 176.117 -0.091 0.000 1.538 127 I CA -0.503 60.751 61.300 -0.076 0.000 0.994 127 I CB 2.040 39.851 38.000 -0.315 0.000 1.372 127 I HN 0.760 nan 8.210 nan 0.000 0.478 128 E N 4.692 124.836 120.200 -0.093 0.000 2.218 128 E HA 0.574 4.924 4.350 -0.000 0.000 0.263 128 E C -1.578 174.965 176.600 -0.095 0.000 0.879 128 E CA -0.603 55.755 56.400 -0.070 0.000 0.762 128 E CB 2.578 32.254 29.700 -0.039 0.000 1.166 128 E HN 0.278 nan 8.360 nan 0.000 0.415 129 V N 3.946 123.798 119.914 -0.103 0.000 2.409 129 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 129 V C -0.060 175.956 176.094 -0.130 0.000 1.020 129 V CA -0.686 61.525 62.300 -0.149 0.000 0.848 129 V CB 1.356 33.072 31.823 -0.177 0.000 0.990 129 V HN 0.585 nan 8.190 nan 0.000 0.430 130 R N 2.592 123.013 120.500 -0.133 0.000 2.854 130 R HA 0.564 4.903 4.340 -0.000 0.000 0.271 130 R C -1.692 174.471 176.300 -0.228 0.000 0.996 130 R CA -0.653 55.368 56.100 -0.131 0.000 0.961 130 R CB 2.613 32.894 30.300 -0.032 0.000 1.182 130 R HN 0.625 nan 8.270 nan 0.000 0.479 131 W N 1.334 122.471 121.300 -0.273 0.000 2.632 131 W HA 0.476 5.135 4.660 -0.001 0.000 0.328 131 W C -0.949 175.284 176.519 -0.476 0.000 1.044 131 W CA -0.348 56.895 57.345 -0.169 0.000 1.225 131 W CB 1.333 30.736 29.460 -0.096 0.000 1.396 131 W HN 0.331 nan 8.180 nan 0.000 0.499 132 F N 2.134 122.336 119.950 0.421 0.000 2.576 132 F HA 0.533 5.060 4.527 -0.001 0.000 0.313 132 F C -0.118 175.847 175.800 0.276 0.000 1.078 132 F CA -1.312 56.842 58.000 0.256 0.000 0.921 132 F CB 2.159 41.243 39.000 0.139 0.000 1.232 132 F HN 0.085 nan 8.300 nan 0.000 0.459 133 R N 2.350 123.010 120.500 0.266 0.000 2.451 133 R HA 0.369 4.709 4.340 -0.000 0.000 0.307 133 R C -0.723 175.581 176.300 0.008 0.000 0.965 133 R CA -0.439 55.674 56.100 0.022 0.000 0.865 133 R CB 0.491 30.775 30.300 -0.027 0.000 1.174 133 R HN 0.788 nan 8.270 nan 0.000 0.455 134 N N 3.192 121.860 118.700 -0.054 0.000 2.725 134 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 134 N C 0.662 176.200 175.510 0.047 0.000 1.031 134 N CA 1.557 54.594 53.050 -0.022 0.000 0.720 134 N CB -1.179 37.284 38.487 -0.040 0.000 0.930 134 N HN 1.106 nan 8.380 nan 0.000 0.543 135 G N -1.553 107.306 108.800 0.099 0.000 2.257 135 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 135 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 135 G C -0.026 175.032 174.900 0.263 0.000 0.984 135 G CA 0.884 46.053 45.100 0.114 0.000 0.626 135 G HN 0.509 nan 8.290 nan 0.000 0.540 136 Q N 0.787 120.735 119.800 0.247 0.000 2.243 136 Q HA 0.467 4.807 4.340 -0.000 0.000 0.252 136 Q C 0.157 176.320 176.000 0.271 0.000 0.909 136 Q CA -0.435 55.514 55.803 0.243 0.000 0.922 136 Q CB 1.476 30.283 28.738 0.115 0.000 1.215 136 Q HN 0.660 nan 8.270 nan 0.000 0.427 137 E N 1.601 121.888 120.200 0.146 0.000 2.290 137 E HA 0.023 4.373 4.350 -0.000 0.000 0.277 137 E C -0.817 175.660 176.600 -0.206 0.000 1.035 137 E CA -0.194 55.966 56.400 -0.401 0.000 0.873 137 E CB 0.630 30.054 29.700 -0.459 0.000 1.029 137 E HN 0.323 nan 8.360 nan 0.000 0.419 138 E N 4.126 124.204 120.200 -0.204 0.000 2.046 138 E HA 0.110 4.459 4.350 -0.000 0.000 0.279 138 E C -0.251 176.311 176.600 -0.064 0.000 0.989 138 E CA -0.055 56.306 56.400 -0.064 0.000 0.798 138 E CB 0.853 30.562 29.700 0.016 0.000 1.086 138 E HN 0.445 nan 8.360 nan 0.000 0.399 139 K N 2.206 122.572 120.400 -0.056 0.000 2.323 139 K HA 0.284 4.603 4.320 -0.000 0.000 0.197 139 K C 0.371 176.954 176.600 -0.030 0.000 1.043 139 K CA 0.362 56.623 56.287 -0.042 0.000 0.997 139 K CB 0.555 33.031 32.500 -0.039 0.000 0.807 139 K HN 0.465 nan 8.250 nan 0.000 0.497 140 A N 0.187 122.986 122.820 -0.034 0.000 2.279 140 A HA 0.536 4.856 4.320 -0.000 0.000 0.303 140 A C 0.821 178.370 177.584 -0.059 0.000 1.108 140 A CA 0.235 52.249 52.037 -0.038 0.000 0.830 140 A CB 0.218 19.199 19.000 -0.033 0.000 1.106 140 A HN 0.373 nan 8.150 nan 0.000 0.493 141 G N -0.642 108.119 108.800 -0.064 0.000 2.198 141 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.260 141 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.260 141 G C -0.005 174.825 174.900 -0.115 0.000 1.025 141 G CA 0.282 45.326 45.100 -0.094 0.000 0.769 141 G HN 1.333 nan 8.290 nan 0.000 0.507 142 V N 0.382 120.253 119.914 -0.071 0.000 2.394 142 V HA 0.576 4.696 4.120 -0.000 0.000 0.282 142 V C 0.407 176.485 176.094 -0.027 0.000 1.031 142 V CA -0.705 61.569 62.300 -0.043 0.000 0.881 142 V CB 1.886 33.728 31.823 0.032 0.000 0.982 142 V HN 0.269 nan 8.190 nan 0.000 0.451 143 V N 4.219 124.115 119.914 -0.030 0.000 2.350 143 V HA 0.497 4.616 4.120 -0.000 0.000 0.285 143 V C 0.072 176.173 176.094 0.011 0.000 1.014 143 V CA -0.201 62.087 62.300 -0.020 0.000 0.831 143 V CB 1.639 33.435 31.823 -0.046 0.000 1.000 143 V HN 0.841 nan 8.190 nan 0.000 0.433 144 S N 2.600 118.313 115.700 0.021 0.000 2.503 144 S HA 0.403 4.873 4.470 -0.000 0.000 0.301 144 S C 1.205 175.824 174.600 0.033 0.000 1.087 144 S CA 0.145 58.367 58.200 0.037 0.000 1.042 144 S CB 1.812 65.037 63.200 0.042 0.000 1.043 144 S HN 0.967 nan 8.310 nan 0.000 0.489 145 T N 1.453 116.033 114.554 0.043 0.000 3.085 145 T HA 0.412 4.762 4.350 -0.000 0.000 0.263 145 T C 1.196 175.926 174.700 0.050 0.000 1.127 145 T CA 0.544 62.669 62.100 0.043 0.000 1.103 145 T CB -1.002 67.897 68.868 0.053 0.000 0.921 145 T HN 1.650 nan 8.240 nan 0.000 0.510 146 G N 1.080 109.914 108.800 0.057 0.000 2.829 146 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.628 146 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.628 146 G C -0.698 174.260 174.900 0.096 0.000 1.412 146 G CA -0.518 44.620 45.100 0.063 0.000 0.864 146 G HN 0.701 nan 8.290 nan 0.000 0.544 147 L N -0.003 121.286 121.223 0.110 0.000 2.455 147 L HA 0.645 4.985 4.340 -0.000 0.000 0.272 147 L C 0.461 177.429 176.870 0.164 0.000 1.174 147 L CA 0.160 55.102 54.840 0.170 0.000 0.869 147 L CB 0.394 42.535 42.059 0.137 0.000 1.130 147 L HN 0.461 nan 8.230 nan 0.000 0.474 148 I N 4.755 125.427 120.570 0.170 0.000 2.418 148 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 148 I C -0.295 175.813 176.117 -0.014 0.000 1.008 148 I CA -0.431 60.912 61.300 0.072 0.000 1.104 148 I CB 1.603 39.627 38.000 0.040 0.000 1.264 148 I HN 0.590 nan 8.210 nan 0.000 0.438 149 Q N 5.355 125.076 119.800 -0.132 0.000 2.294 149 Q HA 0.227 4.567 4.340 -0.000 0.000 0.257 149 Q C 0.296 176.083 176.000 -0.354 0.000 0.955 149 Q CA -0.323 55.182 55.803 -0.497 0.000 0.936 149 Q CB 0.833 29.309 28.738 -0.438 0.000 1.188 149 Q HN 0.545 nan 8.270 nan 0.000 0.420 150 N N 3.011 121.478 118.700 -0.388 0.000 2.467 150 N HA 0.043 4.782 4.740 -0.000 0.000 0.184 150 N C 0.690 176.082 175.510 -0.196 0.000 1.106 150 N CA 0.875 53.791 53.050 -0.223 0.000 0.892 150 N CB 0.548 38.938 38.487 -0.163 0.000 0.969 150 N HN 0.911 nan 8.380 nan 0.000 0.454 151 G N 1.988 110.624 108.800 -0.273 0.000 2.148 151 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.254 151 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.254 151 G C -0.024 174.785 174.900 -0.151 0.000 0.981 151 G CA 0.659 45.628 45.100 -0.219 0.000 0.670 151 G HN 0.545 nan 8.290 nan 0.000 0.528 152 D N -2.511 117.814 120.400 -0.124 0.000 2.620 152 D HA 0.268 4.908 4.640 -0.000 0.000 0.260 152 D C 0.637 177.047 176.300 0.184 0.000 1.367 152 D CA -0.758 53.268 54.000 0.044 0.000 0.805 152 D CB -0.805 40.010 40.800 0.025 0.000 1.096 152 D HN 0.697 nan 8.370 nan 0.000 0.488 153 W N 0.511 121.739 121.300 -0.120 0.000 3.038 153 W HA -0.208 4.451 4.660 -0.002 0.000 0.317 153 W C -0.148 176.411 176.519 0.068 0.000 1.226 153 W CA 0.799 58.079 57.345 -0.110 0.000 0.612 153 W CB -2.556 26.756 29.460 -0.247 0.000 2.296 153 W HN 0.332 nan 8.180 nan 0.000 1.251 154 T N -3.053 111.550 114.554 0.083 0.000 2.900 154 T HA 0.806 5.156 4.350 -0.000 0.000 0.303 154 T C -0.600 173.919 174.700 -0.302 0.000 1.142 154 T CA -0.900 61.245 62.100 0.076 0.000 1.007 154 T CB 2.210 71.107 68.868 0.048 0.000 1.156 154 T HN -0.054 nan 8.240 nan 0.000 0.490 155 F N 0.780 120.437 119.950 -0.487 0.000 2.613 155 F HA 0.793 5.320 4.527 0.000 0.000 0.342 155 F C 0.263 175.563 175.800 -0.833 0.000 1.066 155 F CA -0.673 56.851 58.000 -0.794 0.000 1.002 155 F CB 2.112 40.331 39.000 -1.302 0.000 1.319 155 F HN 0.941 nan 8.300 nan 0.000 0.495 156 Q N -0.409 119.252 119.800 -0.231 0.000 2.472 156 Q HA 0.660 5.000 4.340 -0.000 0.000 0.281 156 Q C -1.751 174.414 176.000 0.275 0.000 0.997 156 Q CA -0.932 54.961 55.803 0.150 0.000 0.828 156 Q CB 2.484 31.279 28.738 0.096 0.000 1.443 156 Q HN 0.648 nan 8.270 nan 0.000 0.390 157 T N 0.989 115.749 114.554 0.344 0.000 2.889 157 T HA 0.642 4.991 4.350 -0.000 0.000 0.315 157 T C -2.064 172.723 174.700 0.146 0.000 1.291 157 T CA -0.490 61.745 62.100 0.225 0.000 1.028 157 T CB 1.406 70.422 68.868 0.247 0.000 1.235 157 T HN 0.519 nan 8.240 nan 0.000 0.491 158 L N 3.447 124.731 121.223 0.102 0.000 2.376 158 L HA 0.708 5.047 4.340 -0.000 0.000 0.275 158 L C -0.795 176.115 176.870 0.066 0.000 0.987 158 L CA -0.708 54.177 54.840 0.075 0.000 0.828 158 L CB 2.193 44.294 42.059 0.069 0.000 1.249 158 L HN 0.434 nan 8.230 nan 0.000 0.409 159 V N 4.147 124.110 119.914 0.082 0.000 2.378 159 V HA 0.511 4.631 4.120 -0.000 0.000 0.288 159 V C 0.047 176.322 176.094 0.303 0.000 1.016 159 V CA -0.449 61.942 62.300 0.152 0.000 0.840 159 V CB 1.486 33.389 31.823 0.133 0.000 0.994 159 V HN 0.698 nan 8.190 nan 0.000 0.431 160 M N 5.275 124.955 119.600 0.134 0.000 2.363 160 M HA 0.594 5.074 4.480 -0.000 0.000 0.343 160 M C -0.988 175.176 176.300 -0.227 0.000 1.165 160 M CA -0.682 54.594 55.300 -0.039 0.000 1.046 160 M CB 1.969 34.502 32.600 -0.112 0.000 1.648 160 M HN 0.462 nan 8.290 nan 0.000 0.452 161 L N 2.563 123.414 121.223 -0.619 0.000 2.333 161 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 161 L C -0.821 175.715 176.870 -0.557 0.000 1.004 161 L CA -0.079 54.291 54.840 -0.784 0.000 0.820 161 L CB 1.612 42.744 42.059 -1.546 0.000 1.247 161 L HN 0.612 nan 8.230 nan 0.000 0.416 162 E N 3.207 123.192 120.200 -0.358 0.000 2.180 162 E HA 0.429 4.779 4.350 -0.000 0.000 0.283 162 E C -0.476 175.972 176.600 -0.253 0.000 1.061 162 E CA -0.156 56.089 56.400 -0.259 0.000 0.861 162 E CB 0.711 30.306 29.700 -0.176 0.000 1.056 162 E HN 0.711 nan 8.360 nan 0.000 0.407 163 T N -1.450 112.951 114.554 -0.255 0.000 2.887 163 T HA 0.586 4.936 4.350 -0.000 0.000 0.292 163 T C -0.467 174.191 174.700 -0.069 0.000 1.087 163 T CA -0.840 61.141 62.100 -0.199 0.000 1.009 163 T CB 1.473 70.078 68.868 -0.439 0.000 1.203 163 T HN 0.107 nan 8.240 nan 0.000 0.518 164 V N 2.445 122.365 119.914 0.010 0.000 2.465 164 V HA 0.377 4.497 4.120 -0.000 0.000 0.263 164 V C -2.682 173.470 176.094 0.096 0.000 0.981 164 V CA -1.588 60.740 62.300 0.046 0.000 0.838 164 V CB 0.879 32.731 31.823 0.049 0.000 1.068 164 V HN 0.826 nan 8.190 nan 0.000 0.458 165 P HA 0.271 nan 4.420 nan 0.000 0.267 165 P C -0.180 177.219 177.300 0.165 0.000 1.209 165 P CA 0.108 63.371 63.100 0.272 0.000 0.763 165 P CB 0.610 32.564 31.700 0.423 0.000 0.816 166 R N 1.520 122.110 120.500 0.150 0.000 2.674 166 R HA 0.401 4.740 4.340 -0.000 0.000 0.266 166 R C 0.227 176.561 176.300 0.056 0.000 1.016 166 R CA -0.742 55.399 56.100 0.068 0.000 1.062 166 R CB 1.192 31.518 30.300 0.044 0.000 1.142 166 R HN 0.506 nan 8.270 nan 0.000 0.517 167 S N -0.278 115.432 115.700 0.016 0.000 2.546 167 S HA 0.169 4.639 4.470 -0.000 0.000 0.290 167 S C 1.148 175.736 174.600 -0.021 0.000 1.290 167 S CA 0.198 58.393 58.200 -0.008 0.000 1.069 167 S CB 0.585 63.776 63.200 -0.015 0.000 0.846 167 S HN 0.925 nan 8.310 nan 0.000 0.495 168 G N 1.375 110.148 108.800 -0.045 0.000 2.155 168 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 168 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 168 G C -0.189 174.673 174.900 -0.063 0.000 0.983 168 G CA 0.345 45.410 45.100 -0.057 0.000 0.676 168 G HN 0.825 nan 8.290 nan 0.000 0.528 169 E N -0.408 119.761 120.200 -0.052 0.000 2.338 169 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 169 E C 0.082 176.595 176.600 -0.146 0.000 1.029 169 E CA -0.301 56.027 56.400 -0.121 0.000 0.872 169 E CB 1.314 30.956 29.700 -0.097 0.000 1.015 169 E HN 0.132 nan 8.360 nan 0.000 0.417 170 V N 4.870 124.665 119.914 -0.198 0.000 2.334 170 V HA 0.203 4.323 4.120 -0.000 0.000 0.281 170 V C -1.020 175.022 176.094 -0.087 0.000 1.016 170 V CA -0.727 61.532 62.300 -0.068 0.000 0.832 170 V CB 0.005 31.812 31.823 -0.026 0.000 0.999 170 V HN 0.547 nan 8.190 nan 0.000 0.439 171 Y N 2.226 122.726 120.300 0.333 0.000 2.330 171 Y HA 0.623 5.172 4.550 -0.000 0.000 0.336 171 Y C 0.843 177.040 175.900 0.495 0.000 1.036 171 Y CA -0.419 57.957 58.100 0.459 0.000 1.125 171 Y CB 1.928 40.714 38.460 0.544 0.000 1.194 171 Y HN 0.547 nan 8.280 nan 0.000 0.469 172 T N 2.451 117.375 114.554 0.616 0.000 2.848 172 T HA 0.283 4.632 4.350 -0.000 0.000 0.285 172 T C -1.128 173.676 174.700 0.174 0.000 0.995 172 T CA -0.619 61.697 62.100 0.361 0.000 0.970 172 T CB 1.059 70.057 68.868 0.217 0.000 0.976 172 T HN 0.748 nan 8.240 nan 0.000 0.441 173 c N 4.035 122.490 118.600 -0.241 0.000 2.295 173 c HA 0.611 5.180 4.570 -0.000 0.000 0.331 173 c C -0.012 173.938 174.090 -0.234 0.000 1.280 173 c CA -0.317 55.617 56.329 -0.658 0.000 1.746 173 c CB -0.208 41.755 42.510 -0.911 0.000 2.328 173 c HN 0.956 nan 8.230 nan 0.000 0.521 174 Q N 4.733 124.465 119.800 -0.114 0.000 2.333 174 Q HA 0.637 4.977 4.340 -0.000 0.000 0.268 174 Q C -1.625 174.330 176.000 -0.075 0.000 1.007 174 Q CA -0.417 55.369 55.803 -0.028 0.000 0.810 174 Q CB 1.671 30.488 28.738 0.132 0.000 1.264 174 Q HN 0.699 nan 8.270 nan 0.000 0.452 175 V N 4.229 124.083 119.914 -0.099 0.000 2.384 175 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 175 V C -0.562 175.486 176.094 -0.077 0.000 1.020 175 V CA -0.602 61.626 62.300 -0.120 0.000 0.850 175 V CB 1.593 33.316 31.823 -0.168 0.000 0.987 175 V HN 0.794 nan 8.190 nan 0.000 0.436 176 E N 4.215 124.377 120.200 -0.064 0.000 2.133 176 E HA 0.469 4.819 4.350 -0.000 0.000 0.274 176 E C -0.962 175.634 176.600 -0.007 0.000 0.930 176 E CA -0.433 55.948 56.400 -0.032 0.000 0.770 176 E CB 1.606 31.290 29.700 -0.026 0.000 1.104 176 E HN 0.722 nan 8.360 nan 0.000 0.403 177 H N 3.979 122.981 119.070 -0.114 0.000 2.974 177 H HA 0.165 4.721 4.556 -0.000 0.000 0.366 177 H C -2.104 173.190 175.328 -0.057 0.000 1.155 177 H CA -2.185 53.794 56.048 -0.115 0.000 1.186 177 H CB 2.326 31.991 29.762 -0.161 0.000 1.799 177 H HN 0.262 nan 8.280 nan 0.000 0.541 178 P HA -0.184 nan 4.420 nan 0.000 0.219 178 P C 1.143 178.330 177.300 -0.188 0.000 1.144 178 P CA 1.435 64.326 63.100 -0.347 0.000 0.806 178 P CB 0.029 31.510 31.700 -0.365 0.000 0.771 179 S N -1.313 114.320 115.700 -0.111 0.000 2.603 179 S HA 0.126 4.596 4.470 -0.000 0.000 0.229 179 S C 0.809 175.474 174.600 0.108 0.000 0.972 179 S CA 0.060 58.338 58.200 0.130 0.000 0.935 179 S CB -1.202 62.211 63.200 0.356 0.000 0.769 179 S HN 0.136 nan 8.310 nan 0.000 0.536 180 V N -2.978 116.976 119.914 0.066 0.000 2.841 180 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 180 V C 0.729 176.829 176.094 0.010 0.000 1.090 180 V CA -0.632 61.693 62.300 0.043 0.000 0.930 180 V CB 1.198 33.050 31.823 0.047 0.000 1.014 180 V HN 0.089 nan 8.190 nan 0.000 0.425 181 T N 2.178 116.736 114.554 0.006 0.000 2.812 181 T HA 0.035 4.384 4.350 -0.000 0.000 0.264 181 T C 0.814 175.508 174.700 -0.009 0.000 1.042 181 T CA 1.733 63.831 62.100 -0.003 0.000 1.140 181 T CB -0.227 68.640 68.868 -0.001 0.000 0.870 181 T HN 1.132 nan 8.240 nan 0.000 0.445 182 S N 1.699 117.394 115.700 -0.009 0.000 2.500 182 S HA 0.561 5.030 4.470 -0.000 0.000 0.301 182 S C -3.105 171.483 174.600 -0.020 0.000 1.092 182 S CA -1.858 56.332 58.200 -0.017 0.000 1.030 182 S CB 1.722 64.911 63.200 -0.019 0.000 1.031 182 S HN 0.035 nan 8.310 nan 0.000 0.483 183 P HA 0.069 nan 4.420 nan 0.000 0.264 183 P C -0.653 176.622 177.300 -0.041 0.000 1.183 183 P CA -0.115 62.964 63.100 -0.035 0.000 0.763 183 P CB 0.366 32.040 31.700 -0.043 0.000 0.807 184 L N 2.809 124.006 121.223 -0.044 0.000 2.395 184 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 184 L C 1.103 177.937 176.870 -0.059 0.000 1.133 184 L CA 0.002 54.815 54.840 -0.045 0.000 0.812 184 L CB 0.846 42.875 42.059 -0.050 0.000 1.125 184 L HN 0.528 nan 8.230 nan 0.000 0.452 185 T N -0.357 114.168 114.554 -0.049 0.000 2.933 185 T HA 0.700 5.050 4.350 -0.000 0.000 0.305 185 T C -0.797 173.890 174.700 -0.022 0.000 1.092 185 T CA -0.724 61.345 62.100 -0.051 0.000 1.008 185 T CB 1.939 70.772 68.868 -0.058 0.000 1.102 185 T HN 0.184 nan 8.240 nan 0.000 0.469 186 V N 2.144 122.051 119.914 -0.013 0.000 2.638 186 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 186 V C -0.354 175.803 176.094 0.106 0.000 1.052 186 V CA -0.829 61.497 62.300 0.042 0.000 0.885 186 V CB 1.869 33.717 31.823 0.040 0.000 0.999 186 V HN 1.009 nan 8.190 nan 0.000 0.424 187 E N 2.370 122.663 120.200 0.153 0.000 2.222 187 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 187 E C -1.607 175.204 176.600 0.352 0.000 0.963 187 E CA -0.678 55.863 56.400 0.236 0.000 0.837 187 E CB 2.676 32.466 29.700 0.150 0.000 1.183 187 E HN 0.631 nan 8.360 nan 0.000 0.403 188 W N 3.091 124.530 121.300 0.232 0.000 2.968 188 W HA 0.257 4.916 4.660 -0.001 0.000 0.337 188 W C -1.152 175.512 176.519 0.241 0.000 1.060 188 W CA -0.708 56.776 57.345 0.232 0.000 1.240 188 W CB 1.008 30.632 29.460 0.273 0.000 1.370 188 W HN 0.341 nan 8.180 nan 0.000 0.459 189 R N 5.026 125.227 120.500 -0.499 0.000 2.215 189 R HA 0.752 5.092 4.340 -0.000 0.000 0.336 189 R C 0.132 175.833 176.300 -0.998 0.000 0.996 189 R CA -0.380 55.419 56.100 -0.502 0.000 0.847 189 R CB 0.357 30.493 30.300 -0.274 0.000 1.127 189 R HN 0.527 nan 8.270 nan 0.000 0.465 190 A N 0.000 122.338 122.820 -0.804 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.660 52.037 -0.629 0.000 0.836 190 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486