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_E 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 0.000 176.254 176.300 -0.077 0.000 0.893 4 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 4 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 5 P HA 0.228 nan 4.420 nan 0.000 0.269 5 P C -1.052 175.933 177.300 -0.526 0.000 1.209 5 P CA -0.333 62.593 63.100 -0.289 0.000 0.776 5 P CB 0.735 32.291 31.700 -0.241 0.000 0.876 6 R N 1.722 121.839 120.500 -0.637 0.000 2.732 6 R HA 0.628 4.968 4.340 0.000 0.000 0.278 6 R C -0.569 175.200 176.300 -0.886 0.000 0.976 6 R CA -0.629 55.126 56.100 -0.576 0.000 0.963 6 R CB 0.790 30.942 30.300 -0.246 0.000 1.150 6 R HN 0.433 nan 8.270 nan 0.000 0.478 7 F N 1.349 121.310 119.950 0.020 0.000 2.539 7 F HA 0.439 4.966 4.527 0.000 0.000 0.318 7 F C -0.304 175.509 175.800 0.023 0.000 1.135 7 F CA -0.947 57.062 58.000 0.015 0.000 0.915 7 F CB 1.570 40.651 39.000 0.135 0.000 1.176 7 F HN 0.191 nan 8.300 nan 0.000 0.440 8 L N 4.142 125.398 121.223 0.054 0.000 2.362 8 L HA 0.610 4.950 4.340 0.000 0.000 0.271 8 L C -1.662 175.353 176.870 0.242 0.000 1.002 8 L CA -0.571 54.330 54.840 0.101 0.000 0.818 8 L CB 2.052 44.111 42.059 -0.001 0.000 1.298 8 L HN 0.770 nan 8.230 nan 0.000 0.420 9 W N 6.179 127.526 121.300 0.079 0.000 2.739 9 W HA 0.535 5.196 4.660 0.001 0.000 0.331 9 W C -1.654 174.916 176.519 0.085 0.000 1.049 9 W CA -0.555 56.866 57.345 0.127 0.000 1.234 9 W CB 2.062 31.626 29.460 0.173 0.000 1.404 9 W HN 0.552 nan 8.180 nan 0.000 0.477 10 Q N 4.229 123.719 119.800 -0.518 0.000 2.347 10 Q HA 0.463 4.804 4.340 0.000 0.000 0.271 10 Q C -1.637 173.931 176.000 -0.720 0.000 1.064 10 Q CA -1.065 54.472 55.803 -0.443 0.000 0.800 10 Q CB 3.428 32.015 28.738 -0.253 0.000 1.304 10 Q HN 0.404 nan 8.270 nan 0.000 0.438 11 L N 2.120 123.086 121.223 -0.428 0.000 2.376 11 L HA 0.544 4.884 4.340 0.000 0.000 0.275 11 L C -1.731 174.961 176.870 -0.298 0.000 0.987 11 L CA -0.078 54.526 54.840 -0.392 0.000 0.828 11 L CB 1.469 43.397 42.059 -0.218 0.000 1.249 11 L HN 0.452 nan 8.230 nan 0.000 0.409 12 K N 5.118 125.293 120.400 -0.374 0.000 2.378 12 K HA 0.575 4.895 4.320 0.000 0.000 0.252 12 K C -1.667 174.721 176.600 -0.353 0.000 0.931 12 K CA -0.364 55.785 56.287 -0.230 0.000 0.794 12 K CB 2.145 34.584 32.500 -0.103 0.000 1.181 12 K HN 0.340 nan 8.250 nan 0.000 0.425 13 F N 1.930 121.940 119.950 0.101 0.000 2.382 13 F HA 0.261 4.788 4.527 0.000 0.000 0.361 13 F C -0.056 175.855 175.800 0.184 0.000 1.109 13 F CA -0.677 57.417 58.000 0.158 0.000 1.031 13 F CB 1.502 40.605 39.000 0.172 0.000 1.234 13 F HN 0.321 nan 8.300 nan 0.000 0.445 14 E N 2.729 123.101 120.200 0.286 0.000 2.133 14 E HA 0.420 4.771 4.350 0.000 0.000 0.274 14 E C -1.195 175.470 176.600 0.108 0.000 0.930 14 E CA -0.650 55.840 56.400 0.150 0.000 0.770 14 E CB 1.510 31.327 29.700 0.195 0.000 1.104 14 E HN 0.438 nan 8.360 nan 0.000 0.403 15 c N 3.994 122.541 118.600 -0.088 0.000 2.239 15 c HA 0.286 4.856 4.570 0.000 0.000 0.325 15 c C -0.054 173.660 174.090 -0.627 0.000 1.231 15 c CA -0.676 55.480 56.329 -0.288 0.000 1.652 15 c CB -0.697 41.659 42.510 -0.257 0.000 2.284 15 c HN 0.674 nan 8.230 nan 0.000 0.499 16 H N 2.500 121.303 119.070 -0.445 0.000 2.459 16 H HA 0.424 4.980 4.556 0.000 0.000 0.332 16 H C -0.941 173.998 175.328 -0.648 0.000 1.094 16 H CA -0.049 55.770 56.048 -0.381 0.000 1.224 16 H CB 1.237 30.947 29.762 -0.086 0.000 1.449 16 H HN 0.509 nan 8.280 nan 0.000 0.484 17 F N 2.965 122.724 119.950 -0.319 0.000 2.482 17 F HA 0.350 4.877 4.527 0.000 0.000 0.331 17 F C -0.473 174.934 175.800 -0.656 0.000 1.115 17 F CA -0.766 57.054 58.000 -0.298 0.000 0.955 17 F CB 1.057 40.009 39.000 -0.080 0.000 1.136 17 F HN 0.318 nan 8.300 nan 0.000 0.452 18 F N 0.840 120.894 119.950 0.174 0.000 2.520 18 F HA 0.331 4.858 4.527 0.000 0.000 0.322 18 F C 0.449 176.293 175.800 0.074 0.000 1.103 18 F CA -1.580 56.484 58.000 0.106 0.000 0.926 18 F CB 1.602 40.639 39.000 0.062 0.000 1.154 18 F HN 0.642 nan 8.300 nan 0.000 0.453 19 N N 2.426 121.239 118.700 0.187 0.000 2.650 19 N HA -0.189 4.551 4.740 0.000 0.000 0.272 19 N C 0.642 176.190 175.510 0.064 0.000 1.058 19 N CA 0.406 53.523 53.050 0.111 0.000 0.765 19 N CB -0.618 37.932 38.487 0.106 0.000 0.902 19 N HN 1.253 nan 8.380 nan 0.000 0.551 20 G N 0.682 109.506 108.800 0.040 0.000 2.536 20 G HA2 -0.386 3.574 3.960 0.000 0.000 0.277 20 G HA3 -0.386 3.574 3.960 0.000 0.000 0.277 20 G C 0.398 175.181 174.900 -0.196 0.000 1.155 20 G CA 0.965 46.030 45.100 -0.058 0.000 0.960 20 G HN 1.107 nan 8.290 nan 0.000 0.544 21 T N -1.661 112.754 114.554 -0.233 0.000 3.228 21 T HA 0.573 4.923 4.350 0.000 0.000 0.278 21 T C 1.211 175.907 174.700 -0.006 0.000 1.014 21 T CA 1.087 63.085 62.100 -0.170 0.000 0.904 21 T CB 1.275 69.931 68.868 -0.353 0.000 1.110 21 T HN 0.699 nan 8.240 nan 0.000 0.541 22 E N 1.676 121.892 120.200 0.027 0.000 2.051 22 E HA -0.055 4.295 4.350 0.000 0.000 0.192 22 E C 0.932 177.581 176.600 0.083 0.000 0.991 22 E CA 0.608 57.038 56.400 0.050 0.000 0.799 22 E CB 0.303 30.037 29.700 0.057 0.000 0.748 22 E HN 0.354 nan 8.360 nan 0.000 0.449 23 R N 0.281 120.878 120.500 0.162 0.000 2.476 23 R HA 0.380 4.720 4.340 0.000 0.000 0.305 23 R C -1.778 174.734 176.300 0.353 0.000 0.965 23 R CA -0.455 55.769 56.100 0.207 0.000 0.867 23 R CB 1.869 32.256 30.300 0.145 0.000 1.176 23 R HN -0.055 nan 8.270 nan 0.000 0.447 24 V N 4.508 124.540 119.914 0.197 0.000 2.656 24 V HA 0.549 4.669 4.120 0.000 0.000 0.307 24 V C -0.426 175.726 176.094 0.096 0.000 1.051 24 V CA -0.865 61.483 62.300 0.081 0.000 0.893 24 V CB 1.997 33.807 31.823 -0.022 0.000 0.999 24 V HN 0.671 nan 8.190 nan 0.000 0.426 25 R N 3.496 124.068 120.500 0.120 0.000 2.513 25 R HA 0.690 5.030 4.340 0.000 0.000 0.301 25 R C -1.830 174.557 176.300 0.145 0.000 0.968 25 R CA -0.721 55.450 56.100 0.118 0.000 0.872 25 R CB 1.817 32.187 30.300 0.118 0.000 1.177 25 R HN 0.636 nan 8.270 nan 0.000 0.444 26 L N 5.333 126.650 121.223 0.158 0.000 2.295 26 L HA 0.516 4.856 4.340 0.000 0.000 0.285 26 L C -1.665 175.360 176.870 0.259 0.000 1.035 26 L CA -0.277 54.707 54.840 0.240 0.000 0.806 26 L CB 1.434 43.663 42.059 0.285 0.000 1.214 26 L HN 0.648 nan 8.230 nan 0.000 0.426 27 L N 4.928 126.318 121.223 0.279 0.000 2.349 27 L HA 0.514 4.854 4.340 0.000 0.000 0.278 27 L C -0.552 176.447 176.870 0.214 0.000 0.996 27 L CA -0.345 54.623 54.840 0.213 0.000 0.825 27 L CB 1.810 43.971 42.059 0.170 0.000 1.243 27 L HN 0.674 nan 8.230 nan 0.000 0.412 28 E N 4.819 125.145 120.200 0.210 0.000 2.175 28 E HA 0.532 4.882 4.350 0.000 0.000 0.278 28 E C -1.078 175.533 176.600 0.019 0.000 0.969 28 E CA -0.651 55.768 56.400 0.031 0.000 0.796 28 E CB 1.059 30.840 29.700 0.134 0.000 1.104 28 E HN 0.478 nan 8.360 nan 0.000 0.395 29 R N 2.983 123.408 120.500 -0.125 0.000 2.628 29 R HA 0.491 4.831 4.340 0.000 0.000 0.288 29 R C -1.308 174.897 176.300 -0.158 0.000 0.980 29 R CA -0.762 55.303 56.100 -0.059 0.000 0.891 29 R CB 1.780 32.046 30.300 -0.057 0.000 1.188 29 R HN 0.500 nan 8.270 nan 0.000 0.450 30 C N 3.407 122.653 119.300 -0.091 0.000 2.345 30 C HA 0.633 5.093 4.460 0.000 0.000 0.323 30 C C -0.322 174.486 174.990 -0.305 0.000 1.276 30 C CA -0.836 57.988 59.018 -0.323 0.000 1.543 30 C CB 0.008 27.749 27.740 0.002 0.000 2.211 30 C HN 0.668 nan 8.230 nan 0.000 0.493 31 I N 3.057 123.298 120.570 -0.548 0.000 2.447 31 I HA 0.287 4.457 4.170 0.000 0.000 0.287 31 I C -0.701 175.353 176.117 -0.105 0.000 1.023 31 I CA -0.417 60.748 61.300 -0.225 0.000 1.083 31 I CB 0.916 38.815 38.000 -0.169 0.000 1.245 31 I HN 0.611 nan 8.210 nan 0.000 0.434 32 Y N 7.988 128.365 120.300 0.128 0.000 2.353 32 Y HA 0.399 4.949 4.550 0.000 0.000 0.340 32 Y C 0.873 176.889 175.900 0.194 0.000 0.972 32 Y CA -0.198 58.116 58.100 0.358 0.000 1.157 32 Y CB 0.208 38.918 38.460 0.416 0.000 1.157 32 Y HN 0.763 nan 8.280 nan 0.000 0.495 33 N N 2.871 121.346 118.700 -0.375 0.000 2.869 33 N HA -0.375 4.365 4.740 0.000 0.000 0.185 33 N C 0.519 175.956 175.510 -0.120 0.000 0.446 33 N CA 2.046 54.912 53.050 -0.307 0.000 1.773 33 N CB -0.883 37.363 38.487 -0.401 0.000 1.411 33 N HN 0.818 nan 8.380 nan 0.000 0.389 34 Q N 1.668 121.425 119.800 -0.071 0.000 2.118 34 Q HA 0.229 4.569 4.340 0.000 0.000 0.219 34 Q C -0.904 175.097 176.000 0.003 0.000 0.794 34 Q CA 0.023 55.807 55.803 -0.033 0.000 1.035 34 Q CB 0.735 29.457 28.738 -0.028 0.000 1.177 34 Q HN 0.446 nan 8.270 nan 0.000 0.478 35 E N 1.223 121.446 120.200 0.038 0.000 2.129 35 E HA 0.122 4.472 4.350 0.000 0.000 0.268 35 E C -1.197 175.455 176.600 0.087 0.000 0.900 35 E CA -0.303 56.142 56.400 0.076 0.000 0.755 35 E CB 1.205 30.980 29.700 0.124 0.000 1.117 35 E HN 0.163 nan 8.360 nan 0.000 0.410 36 E N 3.147 123.378 120.200 0.052 0.000 2.265 36 E HA 0.012 4.362 4.350 0.000 0.000 0.272 36 E C 0.418 177.069 176.600 0.086 0.000 1.067 36 E CA 0.120 56.546 56.400 0.044 0.000 0.900 36 E CB 0.717 30.432 29.700 0.024 0.000 1.017 36 E HN 0.656 nan 8.360 nan 0.000 0.431 37 S N 3.401 119.175 115.700 0.124 0.000 2.387 37 S HA 0.056 4.526 4.470 0.000 0.000 0.221 37 S C 0.672 175.346 174.600 0.124 0.000 1.041 37 S CA 0.002 58.288 58.200 0.143 0.000 0.959 37 S CB 0.635 63.965 63.200 0.218 0.000 0.843 37 S HN 0.322 nan 8.310 nan 0.000 0.488 38 V N 1.731 121.741 119.914 0.160 0.000 3.114 38 V HA 0.791 4.911 4.120 0.000 0.000 0.308 38 V C -1.773 174.481 176.094 0.265 0.000 1.168 38 V CA -1.191 61.231 62.300 0.205 0.000 1.015 38 V CB 2.335 34.276 31.823 0.196 0.000 1.050 38 V HN 0.836 nan 8.190 nan 0.000 0.433 39 R N 3.768 124.456 120.500 0.313 0.000 2.643 39 R HA 0.571 4.911 4.340 0.000 0.000 0.269 39 R C -2.386 174.069 176.300 0.258 0.000 1.037 39 R CA -0.651 55.615 56.100 0.276 0.000 0.894 39 R CB 1.693 32.064 30.300 0.118 0.000 1.238 39 R HN 0.631 nan 8.270 nan 0.000 0.459 40 F N 2.623 122.568 119.950 -0.007 0.000 2.411 40 F HA 0.429 4.957 4.527 0.000 0.000 0.352 40 F C -1.005 174.720 175.800 -0.125 0.000 1.123 40 F CA -0.567 57.250 58.000 -0.305 0.000 1.044 40 F CB 1.596 40.223 39.000 -0.622 0.000 1.135 40 F HN 0.632 nan 8.300 nan 0.000 0.461 41 D N 3.226 123.158 120.400 -0.780 0.000 2.391 41 D HA 0.156 4.796 4.640 0.000 0.000 0.245 41 D C 0.759 176.620 176.300 -0.731 0.000 1.069 41 D CA -0.094 53.626 54.000 -0.466 0.000 0.831 41 D CB 2.195 42.820 40.800 -0.293 0.000 1.204 41 D HN 0.605 nan 8.370 nan 0.000 0.503 42 S N 2.634 118.151 115.700 -0.305 0.000 2.419 42 S HA -0.172 4.298 4.470 0.000 0.000 0.233 42 S C 0.979 175.487 174.600 -0.152 0.000 1.016 42 S CA 0.862 58.995 58.200 -0.112 0.000 0.974 42 S CB 0.009 63.286 63.200 0.128 0.000 0.786 42 S HN 0.411 nan 8.310 nan 0.000 0.492 43 D N 0.722 121.026 120.400 -0.161 0.000 2.348 43 D HA 0.118 4.759 4.640 0.000 0.000 0.216 43 D C 1.589 177.796 176.300 -0.156 0.000 0.970 43 D CA 0.351 54.273 54.000 -0.130 0.000 0.889 43 D CB 0.152 40.880 40.800 -0.119 0.000 0.912 43 D HN 0.402 nan 8.370 nan 0.000 0.524 44 V N -1.133 118.633 119.914 -0.246 0.000 3.212 44 V HA 0.244 4.364 4.120 0.000 0.000 0.244 44 V C 1.868 177.822 176.094 -0.233 0.000 1.151 44 V CA 0.864 63.027 62.300 -0.228 0.000 1.119 44 V CB 0.357 32.026 31.823 -0.257 0.000 0.838 44 V HN 0.290 nan 8.190 nan 0.000 0.470 45 G N 1.430 110.015 108.800 -0.360 0.000 2.179 45 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 45 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 45 G C 0.145 174.995 174.900 -0.084 0.000 0.977 45 G CA 0.664 45.666 45.100 -0.162 0.000 0.641 45 G HN 0.740 nan 8.290 nan 0.000 0.533 46 E N -1.444 118.580 120.200 -0.293 0.000 2.447 46 E HA 0.565 4.915 4.350 0.000 0.000 0.279 46 E C -0.990 175.533 176.600 -0.128 0.000 1.053 46 E CA -1.364 55.022 56.400 -0.024 0.000 0.840 46 E CB 0.608 30.363 29.700 0.090 0.000 1.409 46 E HN 0.136 nan 8.360 nan 0.000 0.461 47 Y N 0.482 120.931 120.300 0.249 0.000 2.397 47 Y HA 0.336 4.887 4.550 0.000 0.000 0.335 47 Y C 0.525 176.490 175.900 0.109 0.000 1.213 47 Y CA 0.033 58.271 58.100 0.231 0.000 1.391 47 Y CB 0.741 39.407 38.460 0.343 0.000 1.293 47 Y HN 0.164 nan 8.280 nan 0.000 0.557 48 R N 1.317 121.965 120.500 0.247 0.000 2.621 48 R HA 0.578 4.919 4.340 0.000 0.000 0.284 48 R C -1.061 175.324 176.300 0.141 0.000 0.998 48 R CA -1.209 54.973 56.100 0.138 0.000 0.895 48 R CB 1.800 32.133 30.300 0.056 0.000 1.195 48 R HN 0.739 nan 8.270 nan 0.000 0.450 49 A N 2.193 125.069 122.820 0.094 0.000 2.454 49 A HA 0.256 4.576 4.320 0.000 0.000 0.260 49 A C 1.071 178.692 177.584 0.062 0.000 1.106 49 A CA -0.320 51.758 52.037 0.068 0.000 0.780 49 A CB 0.412 19.432 19.000 0.033 0.000 1.044 49 A HN 0.507 nan 8.150 nan 0.000 0.498 50 V N 2.323 122.278 119.914 0.069 0.000 2.725 50 V HA 0.047 4.168 4.120 0.000 0.000 0.247 50 V C 1.369 177.491 176.094 0.048 0.000 1.058 50 V CA 2.005 64.338 62.300 0.056 0.000 1.080 50 V CB -0.634 31.226 31.823 0.062 0.000 0.713 50 V HN 1.079 nan 8.190 nan 0.000 0.465 51 T N -3.770 110.815 114.554 0.052 0.000 2.841 51 T HA 0.339 4.689 4.350 0.000 0.000 0.296 51 T C 0.675 175.394 174.700 0.031 0.000 1.166 51 T CA 0.036 62.163 62.100 0.045 0.000 1.007 51 T CB 2.362 71.267 68.868 0.062 0.000 1.253 51 T HN 0.160 nan 8.240 nan 0.000 0.511 52 E N -0.331 119.881 120.200 0.020 0.000 2.118 52 E HA -0.161 4.189 4.350 0.000 0.000 0.195 52 E C 1.737 178.329 176.600 -0.014 0.000 0.992 52 E CA 1.062 57.463 56.400 0.001 0.000 0.804 52 E CB -0.181 29.518 29.700 -0.002 0.000 0.741 52 E HN 0.523 nan 8.360 nan 0.000 0.458 53 L N 0.263 121.485 121.223 -0.002 0.000 2.187 53 L HA -0.040 4.300 4.340 0.000 0.000 0.213 53 L C 2.087 178.937 176.870 -0.034 0.000 1.100 53 L CA 2.130 56.955 54.840 -0.026 0.000 0.765 53 L CB -0.460 41.602 42.059 0.004 0.000 0.904 53 L HN 0.264 nan 8.230 nan 0.000 0.437 54 G N -2.147 106.652 108.800 -0.001 0.000 2.939 54 G HA2 -0.099 3.861 3.960 0.000 0.000 0.210 54 G HA3 -0.099 3.861 3.960 0.000 0.000 0.210 54 G C 1.640 176.498 174.900 -0.069 0.000 1.160 54 G CA 0.249 45.337 45.100 -0.019 0.000 0.770 54 G HN 0.288 nan 8.290 nan 0.000 0.543 55 R N 0.934 121.403 120.500 -0.051 0.000 2.091 55 R HA -0.052 4.288 4.340 0.000 0.000 0.238 55 R C -0.240 176.002 176.300 -0.095 0.000 1.136 55 R CA 1.581 57.651 56.100 -0.051 0.000 0.959 55 R CB -0.682 29.599 30.300 -0.031 0.000 0.856 55 R HN 0.265 nan 8.270 nan 0.000 0.437 56 P HA -0.144 nan 4.420 nan 0.000 0.215 56 P C 0.283 177.436 177.300 -0.244 0.000 1.157 56 P CA 1.516 64.518 63.100 -0.162 0.000 0.868 56 P CB -0.021 31.567 31.700 -0.187 0.000 0.788 57 D N -0.717 119.437 120.400 -0.409 0.000 2.117 57 D HA -0.105 4.535 4.640 0.000 0.000 0.198 57 D C 2.009 177.880 176.300 -0.715 0.000 0.982 57 D CA 1.502 54.963 54.000 -0.899 0.000 0.828 57 D CB -0.742 39.330 40.800 -1.213 0.000 0.967 57 D HN 0.059 nan 8.370 nan 0.000 0.464 58 A N 1.479 124.118 122.820 -0.302 0.000 1.883 58 A HA -0.237 4.083 4.320 0.000 0.000 0.217 58 A C 2.113 179.699 177.584 0.003 0.000 1.186 58 A CA 1.678 53.697 52.037 -0.030 0.000 0.624 58 A CB -0.647 18.388 19.000 0.058 0.000 0.822 58 A HN 0.210 nan 8.150 nan 0.000 0.444 59 E N -1.687 118.495 120.200 -0.030 0.000 2.038 59 E HA -0.238 4.112 4.350 0.000 0.000 0.195 59 E C 1.997 178.636 176.600 0.066 0.000 1.000 59 E CA 1.677 58.089 56.400 0.021 0.000 0.803 59 E CB -0.376 29.324 29.700 0.001 0.000 0.750 59 E HN 0.756 nan 8.360 nan 0.000 0.448 60 Y N 0.439 120.651 120.300 -0.146 0.000 2.133 60 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 60 Y C 1.840 177.781 175.900 0.068 0.000 1.134 60 Y CA 1.270 59.312 58.100 -0.097 0.000 1.133 60 Y CB -0.476 37.858 38.460 -0.209 0.000 0.987 60 Y HN 0.115 nan 8.280 nan 0.000 0.502 61 W N 0.887 122.002 121.300 -0.309 0.000 2.342 61 W HA -0.186 4.475 4.660 0.000 0.000 0.297 61 W C 1.986 178.430 176.519 -0.125 0.000 1.213 61 W CA 1.250 58.336 57.345 -0.431 0.000 1.251 61 W CB -1.445 27.576 29.460 -0.731 0.000 1.136 61 W HN 0.193 nan 8.180 nan 0.000 0.526 62 N N 0.001 118.849 118.700 0.246 0.000 2.520 62 N HA -0.125 4.615 4.740 0.000 0.000 0.185 62 N C 1.913 177.504 175.510 0.135 0.000 1.068 62 N CA 1.456 54.655 53.050 0.248 0.000 0.911 62 N CB -0.437 38.192 38.487 0.236 0.000 0.961 62 N HN 0.160 nan 8.380 nan 0.000 0.446 63 S N -0.072 115.676 115.700 0.081 0.000 2.436 63 S HA -0.012 4.458 4.470 0.000 0.000 0.228 63 S C 0.760 175.379 174.600 0.031 0.000 1.014 63 S CA 0.317 58.556 58.200 0.064 0.000 0.950 63 S CB 0.081 63.338 63.200 0.094 0.000 0.784 63 S HN 0.062 nan 8.310 nan 0.000 0.504 64 Q N 2.461 122.254 119.800 -0.011 0.000 2.553 64 Q HA 0.173 4.513 4.340 0.000 0.000 0.221 64 Q C 1.082 177.092 176.000 0.018 0.000 1.219 64 Q CA -0.061 55.727 55.803 -0.025 0.000 0.955 64 Q CB 0.813 29.486 28.738 -0.108 0.000 1.399 64 Q HN 0.803 nan 8.270 nan 0.000 0.551 65 K N 0.667 121.083 120.400 0.027 0.000 2.059 65 K HA -0.257 4.064 4.320 0.000 0.000 0.212 65 K C 0.382 176.993 176.600 0.018 0.000 1.050 65 K CA 1.942 58.249 56.287 0.034 0.000 0.927 65 K CB 0.006 32.523 32.500 0.029 0.000 0.714 65 K HN 0.143 nan 8.250 nan 0.000 0.447 66 D N 1.250 121.649 120.400 -0.001 0.000 2.104 66 D HA -0.138 4.502 4.640 0.000 0.000 0.194 66 D C 1.921 178.197 176.300 -0.040 0.000 0.994 66 D CA 0.977 54.965 54.000 -0.019 0.000 0.830 66 D CB -0.234 40.551 40.800 -0.025 0.000 0.959 66 D HN 0.140 nan 8.370 nan 0.000 0.452 67 L N 0.402 121.598 121.223 -0.045 0.000 2.012 67 L HA -0.183 4.158 4.340 0.000 0.000 0.210 67 L C 2.130 178.960 176.870 -0.067 0.000 1.073 67 L CA 1.288 56.085 54.840 -0.072 0.000 0.748 67 L CB -0.288 41.725 42.059 -0.075 0.000 0.891 67 L HN 0.147 nan 8.230 nan 0.000 0.431 68 L N -0.569 120.661 121.223 0.011 0.000 2.083 68 L HA -0.217 4.124 4.340 0.000 0.000 0.209 68 L C 2.649 179.513 176.870 -0.010 0.000 1.083 68 L CA 1.021 55.883 54.840 0.036 0.000 0.752 68 L CB -0.517 41.619 42.059 0.128 0.000 0.899 68 L HN 0.299 nan 8.230 nan 0.000 0.433 69 E N -0.149 120.045 120.200 -0.011 0.000 2.046 69 E HA -0.228 4.122 4.350 0.000 0.000 0.190 69 E C 1.964 178.534 176.600 -0.050 0.000 0.982 69 E CA 0.875 57.268 56.400 -0.012 0.000 0.800 69 E CB -0.228 29.470 29.700 -0.004 0.000 0.756 69 E HN 0.405 nan 8.360 nan 0.000 0.449 70 Q N 0.332 120.082 119.800 -0.083 0.000 2.062 70 Q HA -0.233 4.107 4.340 0.000 0.000 0.209 70 Q C 2.063 177.959 176.000 -0.172 0.000 0.996 70 Q CA 1.786 57.517 55.803 -0.119 0.000 0.859 70 Q CB 0.094 28.750 28.738 -0.137 0.000 0.920 70 Q HN -0.007 nan 8.270 nan 0.000 0.415 71 R N 0.119 120.447 120.500 -0.287 0.000 2.075 71 R HA -0.051 4.289 4.340 0.000 0.000 0.232 71 R C 2.235 178.374 176.300 -0.268 0.000 1.126 71 R CA 1.456 57.252 56.100 -0.506 0.000 0.963 71 R CB -0.530 29.022 30.300 -1.247 0.000 0.858 71 R HN 0.382 nan 8.270 nan 0.000 0.435 72 R N 0.160 120.615 120.500 -0.074 0.000 2.152 72 R HA -0.015 4.326 4.340 0.000 0.000 0.232 72 R C 1.888 178.232 176.300 0.073 0.000 1.117 72 R CA 1.290 57.467 56.100 0.128 0.000 0.981 72 R CB -0.154 30.226 30.300 0.133 0.000 0.870 72 R HN 0.149 nan 8.270 nan 0.000 0.451 73 A N 0.461 123.289 122.820 0.014 0.000 2.238 73 A HA 0.224 4.545 4.320 0.000 0.000 0.210 73 A C 2.079 179.682 177.584 0.033 0.000 1.179 73 A CA 0.661 52.710 52.037 0.021 0.000 0.827 73 A CB 0.011 19.011 19.000 -0.000 0.000 0.856 73 A HN 0.301 nan 8.150 nan 0.000 0.488 74 A N -0.209 122.622 122.820 0.019 0.000 2.070 74 A HA 0.014 4.335 4.320 0.000 0.000 0.220 74 A C 1.935 179.626 177.584 0.179 0.000 1.159 74 A CA 1.539 53.619 52.037 0.071 0.000 0.656 74 A CB -0.653 18.333 19.000 -0.023 0.000 0.800 74 A HN 0.355 nan 8.150 nan 0.000 0.453 75 V N 0.135 120.135 119.914 0.142 0.000 2.720 75 V HA -0.199 3.921 4.120 0.000 0.000 0.256 75 V C 1.675 177.845 176.094 0.126 0.000 1.082 75 V CA 2.207 64.587 62.300 0.134 0.000 1.101 75 V CB -0.499 31.388 31.823 0.107 0.000 0.693 75 V HN 0.539 nan 8.190 nan 0.000 0.479 76 D N -0.924 119.545 120.400 0.115 0.000 2.597 76 D HA -0.014 4.626 4.640 0.000 0.000 0.261 76 D C 2.338 178.713 176.300 0.124 0.000 1.023 76 D CA 1.475 55.540 54.000 0.108 0.000 0.927 76 D CB 0.012 40.858 40.800 0.075 0.000 1.168 76 D HN 0.576 nan 8.370 nan 0.000 0.491 77 T N -1.669 112.946 114.554 0.102 0.000 3.023 77 T HA -0.114 4.237 4.350 0.000 0.000 0.266 77 T C 1.727 176.505 174.700 0.129 0.000 1.093 77 T CA 0.730 62.871 62.100 0.067 0.000 1.129 77 T CB -0.017 68.857 68.868 0.011 0.000 0.899 77 T HN 0.105 nan 8.240 nan 0.000 0.491 78 Y N -0.182 120.143 120.300 0.042 0.000 2.740 78 Y HA 0.299 4.849 4.550 0.000 0.000 0.257 78 Y C 2.472 178.478 175.900 0.176 0.000 1.064 78 Y CA -0.513 57.628 58.100 0.069 0.000 1.351 78 Y CB -0.236 38.215 38.460 -0.016 0.000 1.439 78 Y HN 0.203 nan 8.280 nan 0.000 0.488 79 c N 1.791 120.434 118.600 0.071 0.000 2.442 79 c HA -0.121 4.449 4.570 0.000 0.000 0.279 79 c C 2.670 176.953 174.090 0.321 0.000 1.237 79 c CA 1.676 58.054 56.329 0.082 0.000 1.722 79 c CB -1.199 41.339 42.510 0.046 0.000 2.056 79 c HN 0.525 nan 8.230 nan 0.000 0.469 80 R N -0.563 120.100 120.500 0.271 0.000 2.092 80 R HA -0.129 4.211 4.340 0.000 0.000 0.231 80 R C 2.109 178.515 176.300 0.175 0.000 1.119 80 R CA 1.654 57.888 56.100 0.223 0.000 0.970 80 R CB -0.562 29.820 30.300 0.137 0.000 0.864 80 R HN 0.720 nan 8.270 nan 0.000 0.440 81 H N 1.226 120.346 119.070 0.084 0.000 2.253 81 H HA -0.088 4.468 4.556 0.000 0.000 0.296 81 H C 1.745 177.092 175.328 0.032 0.000 1.074 81 H CA 2.111 58.191 56.048 0.054 0.000 1.263 81 H CB -0.143 29.652 29.762 0.056 0.000 1.363 81 H HN 0.043 nan 8.280 nan 0.000 0.489 82 N N -0.476 118.249 118.700 0.043 0.000 2.205 82 N HA -0.197 4.543 4.740 0.000 0.000 0.186 82 N C 1.681 177.115 175.510 -0.128 0.000 1.015 82 N CA 1.286 54.295 53.050 -0.068 0.000 0.862 82 N CB -0.651 37.791 38.487 -0.074 0.000 0.986 82 N HN 0.484 nan 8.380 nan 0.000 0.429 83 Y N 0.933 121.100 120.300 -0.221 0.000 2.200 83 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 83 Y C 2.306 178.002 175.900 -0.340 0.000 1.137 83 Y CA 1.802 59.657 58.100 -0.409 0.000 1.163 83 Y CB -0.615 37.495 38.460 -0.584 0.000 0.988 83 Y HN 0.029 nan 8.280 nan 0.000 0.518 84 G N -0.675 108.122 108.800 -0.005 0.000 2.414 84 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 84 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 84 G C 1.694 176.479 174.900 -0.192 0.000 1.188 84 G CA 1.370 46.426 45.100 -0.072 0.000 0.783 84 G HN 0.330 nan 8.290 nan 0.000 0.537 85 V N 1.385 121.139 119.914 -0.266 0.000 2.332 85 V HA -0.068 4.052 4.120 0.000 0.000 0.248 85 V C 2.956 178.895 176.094 -0.260 0.000 1.055 85 V CA 2.068 64.237 62.300 -0.220 0.000 1.038 85 V CB -0.882 30.812 31.823 -0.215 0.000 0.651 85 V HN 0.457 nan 8.190 nan 0.000 0.450 86 G N -1.275 107.246 108.800 -0.465 0.000 2.777 86 G HA2 -0.107 3.853 3.960 0.000 0.000 0.211 86 G HA3 -0.107 3.853 3.960 0.000 0.000 0.211 86 G C 1.357 175.613 174.900 -1.075 0.000 1.149 86 G CA 0.520 45.014 45.100 -1.010 0.000 0.785 86 G HN 0.557 nan 8.290 nan 0.000 0.536 87 E N 1.661 121.451 120.200 -0.683 0.000 2.114 87 E HA -0.278 4.072 4.350 0.000 0.000 0.199 87 E C 2.656 179.015 176.600 -0.401 0.000 1.008 87 E CA 1.879 57.936 56.400 -0.572 0.000 0.810 87 E CB -0.134 29.335 29.700 -0.386 0.000 0.739 87 E HN 0.519 nan 8.360 nan 0.000 0.456 88 S N 0.113 115.640 115.700 -0.288 0.000 2.383 88 S HA -0.200 4.270 4.470 0.000 0.000 0.229 88 S C 1.748 176.321 174.600 -0.045 0.000 1.030 88 S CA 1.429 59.566 58.200 -0.105 0.000 1.002 88 S CB -0.729 62.475 63.200 0.008 0.000 0.829 88 S HN 0.533 nan 8.310 nan 0.000 0.467 89 F N 1.624 121.461 119.950 -0.188 0.000 2.678 89 F HA 0.464 4.991 4.527 0.000 0.000 0.305 89 F C 1.612 177.229 175.800 -0.306 0.000 1.090 89 F CA 0.115 57.964 58.000 -0.252 0.000 1.272 89 F CB -0.387 38.431 39.000 -0.302 0.000 1.060 89 F HN 0.350 nan 8.300 nan 0.000 0.576 90 T N -2.970 111.358 114.554 -0.376 0.000 3.447 90 T HA 0.120 4.470 4.350 0.000 0.000 0.218 90 T C 1.577 176.253 174.700 -0.041 0.000 0.972 90 T CA 0.866 62.861 62.100 -0.174 0.000 1.264 90 T CB -0.819 67.885 68.868 -0.273 0.000 1.284 90 T HN -0.063 nan 8.240 nan 0.000 0.361 91 V N 2.533 122.305 119.914 -0.236 0.000 2.380 91 V HA -0.135 3.985 4.120 0.000 0.000 0.251 91 V C 2.458 178.516 176.094 -0.060 0.000 1.063 91 V CA 1.868 64.053 62.300 -0.192 0.000 1.055 91 V CB -0.835 30.712 31.823 -0.461 0.000 0.657 91 V HN 0.554 nan 8.190 nan 0.000 0.455 92 Q N -0.679 119.073 119.800 -0.080 0.000 2.282 92 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 92 Q C 1.124 177.154 176.000 0.050 0.000 0.878 92 Q CA -0.156 55.637 55.803 -0.017 0.000 0.944 92 Q CB -0.008 28.701 28.738 -0.049 0.000 1.100 92 Q HN 0.642 nan 8.270 nan 0.000 0.509 93 R N 1.333 121.888 120.500 0.092 0.000 2.484 93 R HA 0.137 4.477 4.340 0.000 0.000 0.293 93 R C -0.714 175.768 176.300 0.303 0.000 1.023 93 R CA 0.333 56.508 56.100 0.126 0.000 1.037 93 R CB 0.375 30.658 30.300 -0.029 0.000 0.951 93 R HN -0.190 nan 8.270 nan 0.000 0.418 94 R N 3.278 123.919 120.500 0.235 0.000 2.500 94 R HA 0.349 4.689 4.340 0.000 0.000 0.299 94 R C -1.636 174.826 176.300 0.270 0.000 1.038 94 R CA -0.506 55.761 56.100 0.279 0.000 0.903 94 R CB 2.199 32.594 30.300 0.159 0.000 1.177 94 R HN 0.372 nan 8.270 nan 0.000 0.455 95 V N 2.463 122.601 119.914 0.374 0.000 2.487 95 V HA 0.337 4.457 4.120 0.000 0.000 0.298 95 V C -0.021 176.245 176.094 0.287 0.000 1.028 95 V CA -0.887 61.583 62.300 0.283 0.000 0.860 95 V CB 1.725 33.716 31.823 0.281 0.000 0.991 95 V HN 0.681 nan 8.190 nan 0.000 0.427 96 E N 6.684 127.001 120.200 0.194 0.000 2.354 96 E HA 0.296 4.646 4.350 0.000 0.000 0.269 96 E C -2.303 174.350 176.600 0.087 0.000 1.036 96 E CA -1.658 54.824 56.400 0.136 0.000 0.876 96 E CB 1.370 31.136 29.700 0.109 0.000 1.009 96 E HN 0.436 nan 8.360 nan 0.000 0.416 97 P HA 0.133 nan 4.420 nan 0.000 0.274 97 P C -1.357 175.974 177.300 0.051 0.000 1.231 97 P CA -0.344 62.781 63.100 0.042 0.000 0.790 97 P CB 0.687 32.278 31.700 -0.181 0.000 0.951 98 K N 1.210 121.665 120.400 0.092 0.000 2.263 98 K HA 0.411 4.731 4.320 0.000 0.000 0.272 98 K C -0.664 175.978 176.600 0.071 0.000 1.033 98 K CA -0.556 55.776 56.287 0.075 0.000 0.884 98 K CB 0.772 33.323 32.500 0.085 0.000 1.107 98 K HN 0.148 nan 8.250 nan 0.000 0.460 99 V N 2.932 122.873 119.914 0.045 0.000 2.398 99 V HA 0.491 4.611 4.120 0.000 0.000 0.286 99 V C -0.192 175.948 176.094 0.076 0.000 1.026 99 V CA -0.601 61.719 62.300 0.035 0.000 0.868 99 V CB 1.738 33.550 31.823 -0.020 0.000 0.982 99 V HN 0.725 nan 8.190 nan 0.000 0.443 100 T N 3.999 118.625 114.554 0.119 0.000 2.916 100 T HA 0.617 4.967 4.350 0.000 0.000 0.298 100 T C -0.808 174.031 174.700 0.233 0.000 1.031 100 T CA -0.369 61.850 62.100 0.199 0.000 0.993 100 T CB 1.944 70.969 68.868 0.262 0.000 1.045 100 T HN 0.340 nan 8.240 nan 0.000 0.454 101 V N 4.738 124.812 119.914 0.267 0.000 2.604 101 V HA 0.812 4.932 4.120 0.000 0.000 0.305 101 V C -1.357 174.936 176.094 0.331 0.000 1.043 101 V CA -0.773 61.668 62.300 0.234 0.000 0.888 101 V CB 1.263 33.258 31.823 0.286 0.000 0.995 101 V HN 0.947 nan 8.190 nan 0.000 0.429 102 Y N 3.736 124.067 120.300 0.052 0.000 2.565 102 Y HA 0.720 5.271 4.550 0.001 0.000 0.330 102 Y C -3.216 172.561 175.900 -0.206 0.000 1.150 102 Y CA -2.779 55.308 58.100 -0.022 0.000 1.055 102 Y CB 1.500 39.986 38.460 0.044 0.000 1.337 102 Y HN 0.423 nan 8.280 nan 0.000 0.457 103 P HA 0.119 nan 4.420 nan 0.000 0.275 103 P C 0.433 177.714 177.300 -0.031 0.000 1.227 103 P CA 0.028 62.956 63.100 -0.286 0.000 0.781 103 P CB 1.889 33.431 31.700 -0.264 0.000 0.906 104 S N 2.062 117.696 115.700 -0.110 0.000 2.402 104 S HA -0.087 4.384 4.470 0.000 0.000 0.229 104 S C 0.649 175.268 174.600 0.032 0.000 1.021 104 S CA 1.059 59.265 58.200 0.009 0.000 0.974 104 S CB -0.419 62.748 63.200 -0.055 0.000 0.800 104 S HN 0.408 nan 8.310 nan 0.000 0.484 105 K N -0.315 120.075 120.400 -0.017 0.000 2.092 105 K HA 0.578 4.898 4.320 0.000 0.000 0.252 105 K C -1.294 175.304 176.600 -0.002 0.000 0.988 105 K CA -0.584 55.700 56.287 -0.006 0.000 0.837 105 K CB 0.805 33.286 32.500 -0.033 0.000 1.493 105 K HN -0.074 nan 8.250 nan 0.000 0.449 106 T N 1.898 116.453 114.554 0.003 0.000 2.809 106 T HA 0.446 4.796 4.350 0.000 0.000 0.296 106 T C -1.129 173.579 174.700 0.013 0.000 1.015 106 T CA -0.916 61.200 62.100 0.027 0.000 0.954 106 T CB 0.755 69.650 68.868 0.045 0.000 0.950 106 T HN 0.189 nan 8.240 nan 0.000 0.450 107 Q N 2.756 122.566 119.800 0.017 0.000 2.413 107 Q HA 0.520 4.860 4.340 0.000 0.000 0.276 107 Q C -2.412 173.655 176.000 0.111 0.000 1.099 107 Q CA -2.020 53.813 55.803 0.051 0.000 0.814 107 Q CB 2.454 31.116 28.738 -0.127 0.000 1.379 107 Q HN 0.410 nan 8.270 nan 0.000 0.436 108 P HA 0.244 nan 4.420 nan 0.000 0.293 108 P C -0.255 177.121 177.300 0.127 0.000 1.304 108 P CA -0.671 62.491 63.100 0.104 0.000 0.767 108 P CB 0.719 32.450 31.700 0.052 0.000 1.247 109 L N -0.472 120.813 121.223 0.105 0.000 2.489 109 L HA -0.100 4.240 4.340 0.000 0.000 0.285 109 L C 1.621 178.551 176.870 0.099 0.000 1.259 109 L CA 1.356 56.264 54.840 0.112 0.000 0.828 109 L CB -0.762 41.346 42.059 0.081 0.000 1.094 109 L HN 0.626 nan 8.230 nan 0.000 0.524 110 Q N -0.439 119.425 119.800 0.105 0.000 2.217 110 Q HA -0.287 4.053 4.340 0.000 0.000 0.170 110 Q C -0.553 175.529 176.000 0.137 0.000 0.597 110 Q CA 1.864 57.721 55.803 0.090 0.000 1.426 110 Q CB -1.246 27.516 28.738 0.041 0.000 1.504 110 Q HN 0.714 nan 8.270 nan 0.000 0.860 111 H N 0.017 119.096 119.070 0.016 0.000 2.479 111 H HA 0.429 4.985 4.556 -0.001 0.000 0.335 111 H C -0.374 174.940 175.328 -0.024 0.000 1.142 111 H CA -0.313 55.716 56.048 -0.031 0.000 1.234 111 H CB 0.619 30.328 29.762 -0.088 0.000 1.503 111 H HN 0.376 nan 8.280 nan 0.000 0.510 112 H N 2.092 121.126 119.070 -0.061 0.000 2.848 112 H HA 0.329 4.886 4.556 0.000 0.000 0.341 112 H C -0.483 174.695 175.328 -0.251 0.000 1.060 112 H CA -0.229 55.721 56.048 -0.162 0.000 1.444 112 H CB 0.275 29.947 29.762 -0.150 0.000 1.446 112 H HN 0.396 nan 8.280 nan 0.000 0.583 113 N N 2.303 120.981 118.700 -0.037 0.000 2.591 113 N HA 0.283 5.023 4.740 0.000 0.000 0.263 113 N C -2.034 173.337 175.510 -0.232 0.000 1.308 113 N CA -0.863 52.101 53.050 -0.144 0.000 0.837 113 N CB 1.712 40.062 38.487 -0.229 0.000 1.548 113 N HN 0.518 nan 8.380 nan 0.000 0.493 114 L N 1.969 123.040 121.223 -0.254 0.000 2.276 114 L HA 0.530 4.870 4.340 0.000 0.000 0.286 114 L C -0.700 175.902 176.870 -0.446 0.000 1.024 114 L CA -0.350 54.299 54.840 -0.319 0.000 0.826 114 L CB 0.513 42.444 42.059 -0.213 0.000 1.211 114 L HN 0.502 nan 8.230 nan 0.000 0.422 115 L N 5.270 126.111 121.223 -0.637 0.000 2.276 115 L HA 0.449 4.790 4.340 0.000 0.000 0.286 115 L C -0.670 175.865 176.870 -0.558 0.000 1.061 115 L CA -0.585 53.799 54.840 -0.759 0.000 0.807 115 L CB 1.559 42.957 42.059 -1.102 0.000 1.177 115 L HN 0.263 nan 8.230 nan 0.000 0.429 116 V N 3.753 123.370 119.914 -0.495 0.000 2.370 116 V HA 0.167 4.288 4.120 0.000 0.000 0.283 116 V C -0.064 175.902 176.094 -0.213 0.000 1.023 116 V CA -0.616 61.422 62.300 -0.436 0.000 0.857 116 V CB 1.571 32.814 31.823 -0.968 0.000 0.985 116 V HN 0.831 nan 8.190 nan 0.000 0.443 117 c N 5.431 124.127 118.600 0.159 0.000 2.223 117 c HA 0.598 5.168 4.570 0.000 0.000 0.324 117 c C 0.779 174.890 174.090 0.036 0.000 1.196 117 c CA -0.334 56.048 56.329 0.088 0.000 1.628 117 c CB -0.240 42.230 42.510 -0.066 0.000 2.229 117 c HN 0.936 nan 8.230 nan 0.000 0.486 118 S N 5.085 120.827 115.700 0.071 0.000 2.438 118 S HA 0.675 5.145 4.470 0.000 0.000 0.293 118 S C -0.662 174.009 174.600 0.118 0.000 1.141 118 S CA -0.418 57.865 58.200 0.139 0.000 1.080 118 S CB 0.568 63.934 63.200 0.276 0.000 0.978 118 S HN 0.703 nan 8.310 nan 0.000 0.479 119 V N 5.460 125.452 119.914 0.129 0.000 2.378 119 V HA 0.701 4.822 4.120 0.000 0.000 0.288 119 V C -0.060 176.237 176.094 0.338 0.000 1.016 119 V CA -0.595 61.785 62.300 0.133 0.000 0.840 119 V CB 0.920 32.730 31.823 -0.021 0.000 0.994 119 V HN 0.990 nan 8.190 nan 0.000 0.431 120 S N 2.171 118.056 115.700 0.310 0.000 2.618 120 S HA 0.839 5.310 4.470 0.000 0.000 0.277 120 S C 0.540 175.296 174.600 0.260 0.000 1.138 120 S CA -0.025 58.346 58.200 0.286 0.000 0.844 120 S CB 1.926 65.217 63.200 0.151 0.000 1.127 120 S HN 2.177 nan 8.310 nan 0.000 0.474 121 G N 0.404 109.283 108.800 0.131 0.000 2.148 121 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 121 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 121 G C -0.200 174.810 174.900 0.184 0.000 0.981 121 G CA 0.414 45.582 45.100 0.114 0.000 0.670 121 G HN 1.622 nan 8.290 nan 0.000 0.528 122 F N -1.032 118.968 119.950 0.083 0.000 2.378 122 F HA 0.854 5.381 4.527 0.000 0.000 0.325 122 F C -0.194 175.790 175.800 0.307 0.000 1.097 122 F CA -2.500 55.520 58.000 0.033 0.000 1.079 122 F CB 0.983 39.765 39.000 -0.364 0.000 1.240 122 F HN 0.110 nan 8.300 nan 0.000 0.519 123 Y N 2.880 123.443 120.300 0.438 0.000 2.436 123 Y HA 0.408 4.958 4.550 0.001 0.000 0.327 123 Y C -2.797 173.427 175.900 0.540 0.000 1.138 123 Y CA -2.228 56.158 58.100 0.477 0.000 1.042 123 Y CB 2.282 40.974 38.460 0.386 0.000 1.302 123 Y HN 0.538 nan 8.280 nan 0.000 0.439 124 P HA 0.185 nan 4.420 nan 0.000 0.297 124 P C 0.460 177.537 177.300 -0.371 0.000 1.303 124 P CA 0.423 63.192 63.100 -0.551 0.000 0.753 124 P CB 1.080 32.550 31.700 -0.383 0.000 1.281 125 G N 0.002 108.208 108.800 -0.990 0.000 2.440 125 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 125 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 125 G C 0.540 175.229 174.900 -0.351 0.000 1.154 125 G CA 0.647 44.994 45.100 -1.255 0.000 0.767 125 G HN 0.700 nan 8.290 nan 0.000 0.552 126 S N -0.255 115.312 115.700 -0.222 0.000 2.549 126 S HA 0.496 4.966 4.470 0.000 0.000 0.286 126 S C -0.354 174.235 174.600 -0.019 0.000 1.314 126 S CA -0.279 57.857 58.200 -0.106 0.000 1.062 126 S CB 1.608 64.739 63.200 -0.115 0.000 0.865 126 S HN 0.517 nan 8.310 nan 0.000 0.498 127 I N 0.630 121.167 120.570 -0.056 0.000 2.763 127 I HA 0.334 4.504 4.170 0.000 0.000 0.292 127 I C -1.977 174.078 176.117 -0.103 0.000 1.610 127 I CA -0.472 60.766 61.300 -0.102 0.000 1.002 127 I CB 1.990 39.781 38.000 -0.348 0.000 1.416 127 I HN 0.733 nan 8.210 nan 0.000 0.479 128 E N 5.134 125.275 120.200 -0.099 0.000 2.199 128 E HA 0.608 4.958 4.350 0.000 0.000 0.265 128 E C -1.521 175.020 176.600 -0.099 0.000 0.882 128 E CA -0.664 55.690 56.400 -0.076 0.000 0.759 128 E CB 2.640 32.312 29.700 -0.046 0.000 1.148 128 E HN 0.286 nan 8.360 nan 0.000 0.412 129 V N 3.887 123.740 119.914 -0.102 0.000 2.409 129 V HA 0.489 4.609 4.120 0.000 0.000 0.291 129 V C -0.107 175.906 176.094 -0.135 0.000 1.020 129 V CA -0.710 61.504 62.300 -0.144 0.000 0.848 129 V CB 1.344 33.073 31.823 -0.156 0.000 0.990 129 V HN 0.592 nan 8.190 nan 0.000 0.430 130 R N 2.588 122.995 120.500 -0.155 0.000 2.854 130 R HA 0.568 4.908 4.340 0.000 0.000 0.271 130 R C -1.730 174.386 176.300 -0.306 0.000 0.996 130 R CA -0.658 55.331 56.100 -0.186 0.000 0.961 130 R CB 2.610 32.815 30.300 -0.158 0.000 1.182 130 R HN 0.619 nan 8.270 nan 0.000 0.479 131 W N 1.415 122.545 121.300 -0.283 0.000 2.632 131 W HA 0.461 5.123 4.660 0.003 0.000 0.328 131 W C -0.942 175.338 176.519 -0.399 0.000 1.044 131 W CA -0.305 56.951 57.345 -0.149 0.000 1.225 131 W CB 1.275 30.690 29.460 -0.074 0.000 1.396 131 W HN 0.336 nan 8.180 nan 0.000 0.499 132 F N 2.307 122.478 119.950 0.368 0.000 2.563 132 F HA 0.531 5.059 4.527 0.001 0.000 0.316 132 F C 0.012 175.956 175.800 0.240 0.000 1.076 132 F CA -1.302 56.833 58.000 0.225 0.000 0.921 132 F CB 2.078 41.146 39.000 0.114 0.000 1.209 132 F HN 0.089 nan 8.300 nan 0.000 0.462 133 R N 2.592 123.245 120.500 0.254 0.000 2.409 133 R HA 0.349 4.689 4.340 0.000 0.000 0.313 133 R C -0.668 175.631 176.300 -0.002 0.000 0.953 133 R CA -0.426 55.677 56.100 0.006 0.000 0.849 133 R CB 0.432 30.730 30.300 -0.004 0.000 1.171 133 R HN 0.801 nan 8.270 nan 0.000 0.458 134 N N 3.355 122.010 118.700 -0.075 0.000 2.725 134 N HA -0.213 4.527 4.740 0.000 0.000 0.251 134 N C 0.688 176.218 175.510 0.034 0.000 1.031 134 N CA 1.582 54.611 53.050 -0.036 0.000 0.720 134 N CB -1.129 37.327 38.487 -0.052 0.000 0.930 134 N HN 1.111 nan 8.380 nan 0.000 0.543 135 G N -1.435 107.416 108.800 0.085 0.000 2.284 135 G HA2 -0.369 3.592 3.960 0.000 0.000 0.261 135 G HA3 -0.369 3.592 3.960 0.000 0.000 0.261 135 G C -0.045 175.001 174.900 0.243 0.000 0.997 135 G CA 0.760 45.915 45.100 0.092 0.000 0.621 135 G HN 0.499 nan 8.290 nan 0.000 0.534 136 Q N 1.007 120.942 119.800 0.225 0.000 2.261 136 Q HA 0.445 4.785 4.340 0.000 0.000 0.252 136 Q C 0.257 176.419 176.000 0.270 0.000 0.915 136 Q CA -0.361 55.578 55.803 0.227 0.000 0.915 136 Q CB 1.538 30.343 28.738 0.112 0.000 1.204 136 Q HN 0.692 nan 8.270 nan 0.000 0.421 137 E N 1.614 121.924 120.200 0.183 0.000 2.384 137 E HA 0.001 4.351 4.350 0.000 0.000 0.266 137 E C -0.814 175.696 176.600 -0.150 0.000 1.012 137 E CA -0.107 56.110 56.400 -0.305 0.000 0.901 137 E CB 0.636 30.097 29.700 -0.398 0.000 0.967 137 E HN 0.337 nan 8.360 nan 0.000 0.435 138 E N 3.762 123.867 120.200 -0.158 0.000 2.114 138 E HA 0.156 4.506 4.350 0.000 0.000 0.266 138 E C -0.468 176.105 176.600 -0.045 0.000 0.896 138 E CA -0.222 56.157 56.400 -0.035 0.000 0.750 138 E CB 1.033 30.760 29.700 0.046 0.000 1.121 138 E HN 0.466 nan 8.360 nan 0.000 0.413 139 K N 2.131 122.506 120.400 -0.043 0.000 2.352 139 K HA 0.339 4.659 4.320 0.000 0.000 0.194 139 K C 0.244 176.830 176.600 -0.025 0.000 1.038 139 K CA 0.271 56.537 56.287 -0.034 0.000 1.023 139 K CB 0.655 33.133 32.500 -0.036 0.000 0.840 139 K HN 0.471 nan 8.250 nan 0.000 0.519 140 A N 0.335 123.138 122.820 -0.028 0.000 2.316 140 A HA 0.520 4.840 4.320 0.000 0.000 0.284 140 A C 0.867 178.416 177.584 -0.058 0.000 1.115 140 A CA 0.300 52.315 52.037 -0.036 0.000 0.812 140 A CB 0.154 19.137 19.000 -0.030 0.000 1.064 140 A HN 0.393 nan 8.150 nan 0.000 0.489 141 G N 0.103 108.862 108.800 -0.068 0.000 2.160 141 G HA2 -0.126 3.834 3.960 0.000 0.000 0.251 141 G HA3 -0.126 3.834 3.960 0.000 0.000 0.251 141 G C 0.036 174.861 174.900 -0.125 0.000 1.008 141 G CA 0.247 45.286 45.100 -0.101 0.000 0.724 141 G HN 1.333 nan 8.290 nan 0.000 0.514 142 V N 0.473 120.340 119.914 -0.079 0.000 2.383 142 V HA 0.552 4.672 4.120 0.000 0.000 0.275 142 V C 0.454 176.525 176.094 -0.037 0.000 1.036 142 V CA -0.622 61.646 62.300 -0.053 0.000 0.889 142 V CB 1.820 33.660 31.823 0.029 0.000 0.985 142 V HN 0.271 nan 8.190 nan 0.000 0.459 143 V N 4.402 124.289 119.914 -0.044 0.000 2.376 143 V HA 0.493 4.613 4.120 0.000 0.000 0.287 143 V C 0.054 176.147 176.094 -0.000 0.000 1.015 143 V CA -0.176 62.104 62.300 -0.034 0.000 0.834 143 V CB 1.606 33.389 31.823 -0.065 0.000 1.001 143 V HN 0.848 nan 8.190 nan 0.000 0.428 144 S N 2.631 118.340 115.700 0.015 0.000 2.532 144 S HA 0.441 4.911 4.470 0.000 0.000 0.301 144 S C 1.174 175.793 174.600 0.031 0.000 1.083 144 S CA 0.183 58.404 58.200 0.036 0.000 1.025 144 S CB 1.928 65.155 63.200 0.046 0.000 1.056 144 S HN 0.951 nan 8.310 nan 0.000 0.494 145 T N 1.232 115.812 114.554 0.043 0.000 3.088 145 T HA 0.434 4.784 4.350 0.000 0.000 0.259 145 T C 1.225 175.956 174.700 0.051 0.000 1.122 145 T CA 0.590 62.715 62.100 0.042 0.000 1.095 145 T CB -0.989 67.910 68.868 0.052 0.000 0.930 145 T HN 1.672 nan 8.240 nan 0.000 0.508 146 G N 1.233 110.069 108.800 0.061 0.000 2.796 146 G HA2 -0.087 3.874 3.960 0.000 0.000 0.226 146 G HA3 -0.087 3.874 3.960 0.000 0.000 0.226 146 G C -0.635 174.327 174.900 0.103 0.000 1.381 146 G CA -0.474 44.667 45.100 0.069 0.000 0.867 146 G HN 0.733 nan 8.290 nan 0.000 0.552 147 L N -0.063 121.231 121.223 0.119 0.000 2.455 147 L HA 0.641 4.981 4.340 0.000 0.000 0.272 147 L C 0.383 177.355 176.870 0.170 0.000 1.174 147 L CA 0.247 55.195 54.840 0.181 0.000 0.869 147 L CB 0.348 42.502 42.059 0.158 0.000 1.130 147 L HN 0.458 nan 8.230 nan 0.000 0.474 148 I N 4.794 125.466 120.570 0.171 0.000 2.410 148 I HA 0.269 4.439 4.170 0.000 0.000 0.286 148 I C -0.353 175.731 176.117 -0.056 0.000 1.009 148 I CA -0.405 60.930 61.300 0.060 0.000 1.111 148 I CB 1.615 39.630 38.000 0.026 0.000 1.262 148 I HN 0.579 nan 8.210 nan 0.000 0.443 149 Q N 5.374 125.071 119.800 -0.173 0.000 2.307 149 Q HA 0.211 4.551 4.340 0.000 0.000 0.259 149 Q C 0.336 176.114 176.000 -0.369 0.000 0.998 149 Q CA -0.176 55.304 55.803 -0.538 0.000 0.923 149 Q CB 0.690 29.178 28.738 -0.417 0.000 1.196 149 Q HN 0.538 nan 8.270 nan 0.000 0.416 150 N N 3.063 121.526 118.700 -0.394 0.000 2.398 150 N HA 0.047 4.787 4.740 0.000 0.000 0.188 150 N C 0.765 176.155 175.510 -0.200 0.000 1.122 150 N CA 0.846 53.759 53.050 -0.228 0.000 0.866 150 N CB 0.675 39.057 38.487 -0.175 0.000 0.970 150 N HN 0.903 nan 8.380 nan 0.000 0.462 151 G N 1.953 110.588 108.800 -0.275 0.000 2.184 151 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 151 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 151 G C -0.031 174.769 174.900 -0.166 0.000 0.975 151 G CA 0.647 45.611 45.100 -0.227 0.000 0.642 151 G HN 0.538 nan 8.290 nan 0.000 0.536 152 D N -2.165 118.160 120.400 -0.125 0.000 2.623 152 D HA 0.317 4.957 4.640 0.000 0.000 0.252 152 D C 0.640 177.047 176.300 0.178 0.000 1.294 152 D CA -1.031 52.991 54.000 0.038 0.000 0.824 152 D CB -0.819 39.998 40.800 0.028 0.000 1.070 152 D HN 0.650 nan 8.370 nan 0.000 0.487 153 W N 0.429 121.663 121.300 -0.110 0.000 4.034 153 W HA -0.227 4.433 4.660 0.001 0.000 0.345 153 W C -0.096 176.443 176.519 0.032 0.000 1.308 153 W CA 0.856 58.136 57.345 -0.108 0.000 0.740 153 W CB -2.591 26.729 29.460 -0.233 0.000 2.404 153 W HN 0.322 nan 8.180 nan 0.000 1.353 154 T N -3.356 111.246 114.554 0.080 0.000 2.883 154 T HA 0.838 5.188 4.350 0.000 0.000 0.301 154 T C -0.720 173.786 174.700 -0.324 0.000 1.158 154 T CA -0.971 61.172 62.100 0.071 0.000 1.007 154 T CB 2.437 71.319 68.868 0.024 0.000 1.186 154 T HN -0.053 nan 8.240 nan 0.000 0.499 155 F N 0.548 120.221 119.950 -0.461 0.000 2.611 155 F HA 0.748 5.275 4.527 0.000 0.000 0.324 155 F C -0.015 175.249 175.800 -0.893 0.000 1.061 155 F CA -0.717 56.831 58.000 -0.754 0.000 0.954 155 F CB 2.438 40.726 39.000 -1.186 0.000 1.301 155 F HN 0.936 nan 8.300 nan 0.000 0.482 156 Q N -0.310 119.320 119.800 -0.283 0.000 2.462 156 Q HA 0.762 5.102 4.340 0.000 0.000 0.285 156 Q C -1.622 174.505 176.000 0.212 0.000 1.035 156 Q CA -0.959 54.863 55.803 0.031 0.000 0.799 156 Q CB 2.715 31.479 28.738 0.044 0.000 1.452 156 Q HN 0.639 nan 8.270 nan 0.000 0.404 157 T N 0.677 115.421 114.554 0.317 0.000 2.889 157 T HA 0.633 4.983 4.350 0.000 0.000 0.315 157 T C -2.077 172.723 174.700 0.166 0.000 1.291 157 T CA -0.509 61.730 62.100 0.231 0.000 1.028 157 T CB 1.420 70.452 68.868 0.273 0.000 1.235 157 T HN 0.523 nan 8.240 nan 0.000 0.491 158 L N 3.134 124.427 121.223 0.116 0.000 2.381 158 L HA 0.755 5.096 4.340 0.000 0.000 0.274 158 L C -0.907 176.012 176.870 0.082 0.000 0.988 158 L CA -0.717 54.176 54.840 0.089 0.000 0.824 158 L CB 2.278 44.382 42.059 0.075 0.000 1.263 158 L HN 0.451 nan 8.230 nan 0.000 0.410 159 V N 4.006 123.985 119.914 0.110 0.000 2.443 159 V HA 0.525 4.645 4.120 0.000 0.000 0.293 159 V C -0.038 176.232 176.094 0.293 0.000 1.021 159 V CA -0.461 61.943 62.300 0.174 0.000 0.848 159 V CB 1.566 33.495 31.823 0.177 0.000 0.998 159 V HN 0.704 nan 8.190 nan 0.000 0.424 160 M N 4.965 124.623 119.600 0.097 0.000 2.478 160 M HA 0.653 5.133 4.480 0.000 0.000 0.327 160 M C -1.015 175.096 176.300 -0.314 0.000 1.187 160 M CA -0.749 54.489 55.300 -0.104 0.000 1.022 160 M CB 2.071 34.576 32.600 -0.157 0.000 1.629 160 M HN 0.477 nan 8.290 nan 0.000 0.461 161 L N 1.722 122.521 121.223 -0.706 0.000 2.356 161 L HA 0.425 4.766 4.340 0.000 0.000 0.277 161 L C -0.926 175.602 176.870 -0.570 0.000 0.996 161 L CA -0.074 54.278 54.840 -0.815 0.000 0.822 161 L CB 1.693 42.831 42.059 -1.535 0.000 1.256 161 L HN 0.614 nan 8.230 nan 0.000 0.413 162 E N 3.156 123.132 120.200 -0.373 0.000 2.223 162 E HA 0.436 4.786 4.350 0.000 0.000 0.282 162 E C -0.510 175.926 176.600 -0.273 0.000 1.046 162 E CA -0.139 56.090 56.400 -0.285 0.000 0.857 162 E CB 0.785 30.364 29.700 -0.202 0.000 1.055 162 E HN 0.713 nan 8.360 nan 0.000 0.409 163 T N -1.514 112.871 114.554 -0.280 0.000 2.887 163 T HA 0.577 4.928 4.350 0.000 0.000 0.292 163 T C -0.436 174.210 174.700 -0.090 0.000 1.087 163 T CA -0.834 61.134 62.100 -0.219 0.000 1.009 163 T CB 1.471 70.057 68.868 -0.469 0.000 1.203 163 T HN 0.107 nan 8.240 nan 0.000 0.518 164 V N 2.099 122.016 119.914 0.006 0.000 2.558 164 V HA 0.358 4.478 4.120 0.000 0.000 0.261 164 V C -2.732 173.441 176.094 0.133 0.000 0.958 164 V CA -1.583 60.761 62.300 0.074 0.000 0.852 164 V CB 0.691 32.569 31.823 0.091 0.000 1.067 164 V HN 0.811 nan 8.190 nan 0.000 0.468 165 P HA 0.187 nan 4.420 nan 0.000 0.262 165 P C 0.016 177.453 177.300 0.229 0.000 1.199 165 P CA 0.344 63.624 63.100 0.300 0.000 0.763 165 P CB 0.423 32.364 31.700 0.402 0.000 0.790 166 R N 1.579 122.204 120.500 0.209 0.000 2.596 166 R HA 0.441 4.781 4.340 0.000 0.000 0.267 166 R C 0.533 176.900 176.300 0.111 0.000 1.026 166 R CA -0.870 55.307 56.100 0.129 0.000 1.087 166 R CB 0.660 31.017 30.300 0.096 0.000 1.132 166 R HN 0.358 nan 8.270 nan 0.000 0.531 167 S N 0.087 115.827 115.700 0.068 0.000 2.552 167 S HA 0.147 4.617 4.470 0.000 0.000 0.289 167 S C 0.941 175.555 174.600 0.023 0.000 1.304 167 S CA 0.893 59.117 58.200 0.040 0.000 1.063 167 S CB 0.111 63.325 63.200 0.023 0.000 0.848 167 S HN 0.827 nan 8.310 nan 0.000 0.499 168 G N 3.159 111.958 108.800 -0.001 0.000 2.356 168 G HA2 -0.256 3.705 3.960 0.000 0.000 0.296 168 G HA3 -0.256 3.705 3.960 0.000 0.000 0.296 168 G C -0.232 174.655 174.900 -0.022 0.000 1.022 168 G CA 0.710 45.796 45.100 -0.024 0.000 0.961 168 G HN 0.823 nan 8.290 nan 0.000 0.510 169 E N -0.908 119.294 120.200 0.003 0.000 2.249 169 E HA 0.577 4.928 4.350 0.000 0.000 0.280 169 E C 0.147 176.691 176.600 -0.093 0.000 1.016 169 E CA -0.580 55.792 56.400 -0.046 0.000 0.830 169 E CB 1.363 31.103 29.700 0.066 0.000 1.081 169 E HN 0.177 nan 8.360 nan 0.000 0.395 170 V N 4.915 124.721 119.914 -0.180 0.000 2.459 170 V HA 0.338 4.458 4.120 0.000 0.000 0.295 170 V C -1.035 174.951 176.094 -0.181 0.000 1.029 170 V CA -0.682 61.572 62.300 -0.076 0.000 0.874 170 V CB 0.835 32.650 31.823 -0.014 0.000 0.985 170 V HN 0.620 nan 8.190 nan 0.000 0.438 171 Y N 1.718 122.228 120.300 0.350 0.000 2.377 171 Y HA 0.673 5.222 4.550 -0.001 0.000 0.339 171 Y C 0.565 176.747 175.900 0.470 0.000 1.011 171 Y CA -0.540 57.841 58.100 0.468 0.000 1.093 171 Y CB 2.336 41.136 38.460 0.568 0.000 1.201 171 Y HN 0.579 nan 8.280 nan 0.000 0.455 172 T N 2.027 116.927 114.554 0.576 0.000 2.881 172 T HA 0.289 4.639 4.350 0.000 0.000 0.290 172 T C -1.345 173.423 174.700 0.113 0.000 1.000 172 T CA -0.599 61.689 62.100 0.312 0.000 0.978 172 T CB 1.113 70.089 68.868 0.180 0.000 0.997 172 T HN 0.739 nan 8.240 nan 0.000 0.443 173 c N 4.174 122.618 118.600 -0.260 0.000 2.281 173 c HA 0.598 5.168 4.570 0.000 0.000 0.325 173 c C 0.002 173.937 174.090 -0.259 0.000 1.282 173 c CA -0.353 55.569 56.329 -0.679 0.000 1.640 173 c CB -0.237 41.705 42.510 -0.947 0.000 2.288 173 c HN 0.950 nan 8.230 nan 0.000 0.507 174 Q N 4.723 124.453 119.800 -0.116 0.000 2.322 174 Q HA 0.660 5.000 4.340 0.000 0.000 0.265 174 Q C -1.533 174.421 176.000 -0.076 0.000 0.985 174 Q CA -0.385 55.402 55.803 -0.027 0.000 0.849 174 Q CB 1.644 30.467 28.738 0.142 0.000 1.274 174 Q HN 0.703 nan 8.270 nan 0.000 0.449 175 V N 4.124 123.982 119.914 -0.093 0.000 2.448 175 V HA 0.374 4.494 4.120 0.000 0.000 0.295 175 V C -0.686 175.364 176.094 -0.073 0.000 1.025 175 V CA -0.665 61.566 62.300 -0.115 0.000 0.859 175 V CB 1.751 33.476 31.823 -0.164 0.000 0.988 175 V HN 0.803 nan 8.190 nan 0.000 0.431 176 E N 4.126 124.288 120.200 -0.064 0.000 2.145 176 E HA 0.484 4.835 4.350 0.000 0.000 0.270 176 E C -1.074 175.517 176.600 -0.015 0.000 0.906 176 E CA -0.476 55.904 56.400 -0.034 0.000 0.761 176 E CB 1.817 31.499 29.700 -0.029 0.000 1.116 176 E HN 0.728 nan 8.360 nan 0.000 0.408 177 H N 3.838 122.836 119.070 -0.119 0.000 2.974 177 H HA 0.181 4.737 4.556 0.000 0.000 0.366 177 H C -2.112 173.180 175.328 -0.060 0.000 1.155 177 H CA -2.156 53.818 56.048 -0.124 0.000 1.186 177 H CB 2.358 32.011 29.762 -0.181 0.000 1.799 177 H HN 0.251 nan 8.280 nan 0.000 0.541 178 P HA -0.181 nan 4.420 nan 0.000 0.218 178 P C 1.227 178.411 177.300 -0.193 0.000 1.146 178 P CA 1.501 64.391 63.100 -0.349 0.000 0.813 178 P CB 0.053 31.536 31.700 -0.361 0.000 0.778 179 S N -1.168 114.459 115.700 -0.122 0.000 2.555 179 S HA 0.064 4.534 4.470 0.000 0.000 0.230 179 S C 0.896 175.555 174.600 0.097 0.000 0.978 179 S CA 0.254 58.527 58.200 0.121 0.000 0.934 179 S CB -1.205 62.206 63.200 0.352 0.000 0.766 179 S HN 0.137 nan 8.310 nan 0.000 0.533 180 V N -2.691 117.262 119.914 0.064 0.000 2.876 180 V HA 0.593 4.713 4.120 0.000 0.000 0.312 180 V C 0.773 176.873 176.094 0.009 0.000 1.085 180 V CA -0.549 61.775 62.300 0.041 0.000 0.945 180 V CB 1.288 33.139 31.823 0.046 0.000 1.017 180 V HN 0.101 nan 8.190 nan 0.000 0.428 181 T N 2.021 116.578 114.554 0.005 0.000 2.851 181 T HA 0.065 4.415 4.350 0.000 0.000 0.262 181 T C 0.818 175.512 174.700 -0.009 0.000 1.043 181 T CA 1.559 63.657 62.100 -0.004 0.000 1.140 181 T CB -0.225 68.642 68.868 -0.002 0.000 0.872 181 T HN 1.064 nan 8.240 nan 0.000 0.446 182 S N 1.755 117.450 115.700 -0.009 0.000 2.532 182 S HA 0.585 5.055 4.470 0.000 0.000 0.301 182 S C -3.093 171.496 174.600 -0.017 0.000 1.083 182 S CA -1.878 56.312 58.200 -0.016 0.000 1.025 182 S CB 1.726 64.915 63.200 -0.018 0.000 1.056 182 S HN 0.023 nan 8.310 nan 0.000 0.494 183 P HA 0.186 nan 4.420 nan 0.000 0.268 183 P C -0.707 176.571 177.300 -0.037 0.000 1.205 183 P CA -0.289 62.793 63.100 -0.031 0.000 0.771 183 P CB 0.392 32.071 31.700 -0.036 0.000 0.858 184 L N 2.630 123.830 121.223 -0.039 0.000 2.395 184 L HA 0.417 4.757 4.340 0.000 0.000 0.269 184 L C 1.179 178.016 176.870 -0.055 0.000 1.133 184 L CA 0.062 54.878 54.840 -0.041 0.000 0.812 184 L CB 0.737 42.771 42.059 -0.043 0.000 1.125 184 L HN 0.515 nan 8.230 nan 0.000 0.452 185 T N -0.288 114.238 114.554 -0.047 0.000 2.933 185 T HA 0.733 5.083 4.350 0.000 0.000 0.305 185 T C -0.841 173.845 174.700 -0.023 0.000 1.092 185 T CA -0.719 61.350 62.100 -0.052 0.000 1.008 185 T CB 1.971 70.800 68.868 -0.065 0.000 1.102 185 T HN 0.205 nan 8.240 nan 0.000 0.469 186 V N 2.117 122.023 119.914 -0.014 0.000 2.623 186 V HA 0.519 4.639 4.120 0.000 0.000 0.304 186 V C -0.504 175.651 176.094 0.102 0.000 1.054 186 V CA -0.834 61.490 62.300 0.041 0.000 0.882 186 V CB 1.839 33.687 31.823 0.042 0.000 1.002 186 V HN 1.024 nan 8.190 nan 0.000 0.424 187 E N 2.561 122.849 120.200 0.146 0.000 2.212 187 E HA 0.471 4.821 4.350 0.000 0.000 0.270 187 E C -1.595 175.204 176.600 0.331 0.000 0.956 187 E CA -0.662 55.872 56.400 0.224 0.000 0.825 187 E CB 2.678 32.460 29.700 0.138 0.000 1.167 187 E HN 0.659 nan 8.360 nan 0.000 0.400 188 W N 4.568 126.011 121.300 0.238 0.000 2.543 188 W HA 0.224 4.883 4.660 -0.000 0.000 0.318 188 W C -0.777 175.904 176.519 0.270 0.000 1.002 188 W CA -0.773 56.719 57.345 0.244 0.000 1.302 188 W CB 0.821 30.449 29.460 0.279 0.000 1.299 188 W HN 0.353 nan 8.180 nan 0.000 0.424 189 R N 4.747 125.013 120.500 -0.391 0.000 2.234 189 R HA 0.726 5.066 4.340 0.000 0.000 0.324 189 R C -0.038 175.743 176.300 -0.865 0.000 1.054 189 R CA -0.217 55.651 56.100 -0.388 0.000 0.912 189 R CB 0.412 30.570 30.300 -0.236 0.000 1.030 189 R HN 0.471 nan 8.270 nan 0.000 0.455 190 A N 0.000 122.499 122.820 -0.535 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.777 52.037 -0.433 0.000 0.836 190 A CB 0.000 19.109 19.000 0.182 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486