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 2fse_1_D DATA FIRST_RESID 4 DATA SEQUENCE RPRFLWQLKF EcHFFNGTER VRLLERCIYN QEESVRFDSD VGEYRAVTEL DATA SEQUENCE GRPDAEYWNS QKDLLEQRRA AVDTYcRHNY GVGESFTVQR RVEPTVTVYP DATA SEQUENCE TKTQPLQHHN LLVcSVSDFY PGNIEVRWFR NGKEEETGIV STGLVRNGDW DATA SEQUENCE TFQTLVMLET VPQSGEVYTc QVEHPSLTDP VTVEWK 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 0.000 176.222 176.300 -0.130 0.000 0.893 4 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 4 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 5 P HA 0.209 nan 4.420 nan 0.000 0.240 5 P C -0.736 176.238 177.300 -0.543 0.000 1.190 5 P CA 0.270 63.157 63.100 -0.354 0.000 0.781 5 P CB 0.491 31.972 31.700 -0.366 0.000 0.931 6 R N -0.604 119.548 120.500 -0.580 0.000 2.022 6 R HA -0.128 4.213 4.340 0.000 0.000 0.372 6 R C -1.212 174.771 176.300 -0.529 0.000 1.161 6 R CA 0.475 56.319 56.100 -0.426 0.000 0.928 6 R CB -2.993 27.164 30.300 -0.238 0.000 2.817 6 R HN 0.160 nan 8.270 nan 0.000 0.489 7 F N 3.142 123.091 119.950 -0.003 0.000 2.347 7 F HA 0.417 4.944 4.527 0.000 0.000 0.366 7 F C 0.892 176.664 175.800 -0.046 0.000 1.107 7 F CA -1.082 56.901 58.000 -0.028 0.000 1.058 7 F CB 1.099 40.123 39.000 0.040 0.000 1.236 7 F HN 0.404 nan 8.300 nan 0.000 0.456 8 L N 3.321 124.549 121.223 0.008 0.000 2.375 8 L HA 0.637 4.977 4.340 0.000 0.000 0.268 8 L C -1.645 175.261 176.870 0.060 0.000 1.058 8 L CA -0.574 54.276 54.840 0.016 0.000 0.803 8 L CB 1.375 43.410 42.059 -0.039 0.000 1.212 8 L HN 0.640 nan 8.230 nan 0.000 0.451 9 W N 4.301 125.569 121.300 -0.054 0.000 2.604 9 W HA 0.468 5.129 4.660 0.000 0.000 0.302 9 W C -1.096 175.437 176.519 0.024 0.000 1.013 9 W CA -0.405 56.941 57.345 0.001 0.000 1.338 9 W CB 0.984 30.487 29.460 0.072 0.000 1.233 9 W HN 0.556 nan 8.180 nan 0.000 0.390 10 Q N 3.574 123.178 119.800 -0.326 0.000 2.235 10 Q HA 0.587 4.927 4.340 0.000 0.000 0.250 10 Q C -1.212 174.458 176.000 -0.549 0.000 0.909 10 Q CA -0.909 54.708 55.803 -0.310 0.000 0.910 10 Q CB 2.307 30.936 28.738 -0.183 0.000 1.223 10 Q HN 0.386 nan 8.270 nan 0.000 0.432 11 L N 2.197 123.179 121.223 -0.402 0.000 2.436 11 L HA 0.485 4.825 4.340 0.000 0.000 0.268 11 L C -1.720 174.959 176.870 -0.319 0.000 0.974 11 L CA -0.280 54.272 54.840 -0.481 0.000 0.826 11 L CB 1.907 43.674 42.059 -0.487 0.000 1.291 11 L HN 0.476 nan 8.230 nan 0.000 0.406 12 K N 5.247 125.400 120.400 -0.412 0.000 2.471 12 K HA 0.528 4.848 4.320 0.000 0.000 0.252 12 K C -1.724 174.684 176.600 -0.320 0.000 0.938 12 K CA -0.271 55.880 56.287 -0.228 0.000 0.796 12 K CB 1.867 34.316 32.500 -0.085 0.000 1.161 12 K HN 0.350 nan 8.250 nan 0.000 0.425 13 F N 2.996 122.994 119.950 0.081 0.000 2.311 13 F HA 0.195 4.722 4.527 0.000 0.000 0.371 13 F C 0.363 176.299 175.800 0.228 0.000 1.083 13 F CA -0.792 57.289 58.000 0.136 0.000 1.113 13 F CB 0.998 40.059 39.000 0.103 0.000 1.349 13 F HN 0.392 nan 8.300 nan 0.000 0.470 14 E N 1.197 121.593 120.200 0.326 0.000 2.195 14 E HA 0.681 5.031 4.350 0.000 0.000 0.271 14 E C -1.366 175.395 176.600 0.268 0.000 0.923 14 E CA -0.860 55.700 56.400 0.266 0.000 0.790 14 E CB 1.915 31.748 29.700 0.222 0.000 1.155 14 E HN 0.360 nan 8.360 nan 0.000 0.402 15 c N 2.568 121.230 118.600 0.104 0.000 2.345 15 c HA 0.422 4.992 4.570 0.000 0.000 0.323 15 c C -0.470 173.366 174.090 -0.423 0.000 1.276 15 c CA -0.483 55.765 56.329 -0.135 0.000 1.543 15 c CB 0.025 42.373 42.510 -0.269 0.000 2.211 15 c HN 0.718 nan 8.230 nan 0.000 0.493 16 H N 2.034 120.752 119.070 -0.586 0.000 2.466 16 H HA 0.505 5.061 4.556 0.000 0.000 0.338 16 H C -1.228 173.774 175.328 -0.543 0.000 1.091 16 H CA -0.231 55.558 56.048 -0.431 0.000 1.207 16 H CB 1.494 31.233 29.762 -0.039 0.000 1.466 16 H HN 0.515 nan 8.280 nan 0.000 0.493 17 F N 2.605 122.582 119.950 0.046 0.000 2.507 17 F HA 0.366 4.893 4.527 0.000 0.000 0.325 17 F C -0.715 175.031 175.800 -0.089 0.000 1.116 17 F CA -0.881 57.155 58.000 0.059 0.000 0.930 17 F CB 1.165 40.135 39.000 -0.050 0.000 1.146 17 F HN 0.319 nan 8.300 nan 0.000 0.447 18 F N 0.689 120.728 119.950 0.147 0.000 2.520 18 F HA 0.399 4.926 4.527 0.000 0.000 0.322 18 F C 0.338 176.166 175.800 0.047 0.000 1.103 18 F CA -1.784 56.267 58.000 0.086 0.000 0.926 18 F CB 1.497 40.529 39.000 0.053 0.000 1.154 18 F HN 0.597 nan 8.300 nan 0.000 0.453 19 N N 1.911 120.724 118.700 0.188 0.000 2.727 19 N HA -0.166 4.574 4.740 0.000 0.000 0.251 19 N C 0.665 176.203 175.510 0.048 0.000 1.040 19 N CA 0.253 53.365 53.050 0.102 0.000 0.712 19 N CB -0.794 37.751 38.487 0.097 0.000 0.912 19 N HN 1.224 nan 8.380 nan 0.000 0.545 20 G N -0.114 108.696 108.800 0.016 0.000 2.779 20 G HA2 -0.420 3.541 3.960 0.000 0.000 0.284 20 G HA3 -0.420 3.541 3.960 0.000 0.000 0.284 20 G C 0.521 175.250 174.900 -0.286 0.000 1.326 20 G CA 1.163 46.193 45.100 -0.117 0.000 0.983 20 G HN 0.910 nan 8.290 nan 0.000 0.555 21 T N -1.732 112.676 114.554 -0.244 0.000 3.209 21 T HA 0.519 4.870 4.350 0.000 0.000 0.295 21 T C 1.249 175.945 174.700 -0.008 0.000 0.977 21 T CA 1.104 63.108 62.100 -0.161 0.000 0.922 21 T CB 1.206 69.891 68.868 -0.305 0.000 1.152 21 T HN 0.666 nan 8.240 nan 0.000 0.527 22 E N 1.791 121.996 120.200 0.009 0.000 2.070 22 E HA -0.154 4.196 4.350 0.000 0.000 0.197 22 E C 0.412 177.036 176.600 0.041 0.000 1.004 22 E CA 0.823 57.237 56.400 0.024 0.000 0.805 22 E CB 0.240 29.957 29.700 0.029 0.000 0.744 22 E HN 0.190 nan 8.360 nan 0.000 0.451 23 R N 0.342 120.892 120.500 0.084 0.000 2.480 23 R HA 0.422 4.762 4.340 0.000 0.000 0.306 23 R C -1.177 175.213 176.300 0.150 0.000 0.958 23 R CA -0.612 55.519 56.100 0.052 0.000 0.861 23 R CB 1.757 32.024 30.300 -0.055 0.000 1.171 23 R HN -0.054 nan 8.270 nan 0.000 0.445 24 V N 3.311 123.274 119.914 0.081 0.000 3.040 24 V HA 0.614 4.734 4.120 0.000 0.000 0.312 24 V C -0.318 175.783 176.094 0.012 0.000 1.115 24 V CA -1.001 61.342 62.300 0.070 0.000 0.998 24 V CB 2.732 34.592 31.823 0.062 0.000 1.042 24 V HN 0.610 nan 8.190 nan 0.000 0.433 25 R N 2.301 122.793 120.500 -0.013 0.000 2.569 25 R HA 0.515 4.855 4.340 0.000 0.000 0.293 25 R C -1.821 174.473 176.300 -0.011 0.000 1.186 25 R CA -0.586 55.502 56.100 -0.021 0.000 0.956 25 R CB 1.554 31.826 30.300 -0.046 0.000 1.196 25 R HN 0.717 nan 8.270 nan 0.000 0.444 26 L N 4.769 126.021 121.223 0.049 0.000 2.326 26 L HA 0.481 4.821 4.340 0.000 0.000 0.278 26 L C -1.569 175.375 176.870 0.123 0.000 1.092 26 L CA -0.206 54.710 54.840 0.127 0.000 0.810 26 L CB 0.903 43.074 42.059 0.186 0.000 1.153 26 L HN 0.547 nan 8.230 nan 0.000 0.439 27 L N 5.138 126.447 121.223 0.142 0.000 2.404 27 L HA 0.483 4.823 4.340 0.000 0.000 0.272 27 L C -0.635 176.309 176.870 0.123 0.000 0.980 27 L CA -0.053 54.849 54.840 0.104 0.000 0.836 27 L CB 1.791 43.868 42.059 0.031 0.000 1.238 27 L HN 0.632 nan 8.230 nan 0.000 0.408 28 E N 4.495 124.758 120.200 0.104 0.000 2.145 28 E HA 0.615 4.965 4.350 0.000 0.000 0.270 28 E C -1.028 175.568 176.600 -0.007 0.000 0.906 28 E CA -0.738 55.663 56.400 0.003 0.000 0.761 28 E CB 0.971 30.688 29.700 0.029 0.000 1.116 28 E HN 0.497 nan 8.360 nan 0.000 0.408 29 R N 3.019 123.445 120.500 -0.123 0.000 2.532 29 R HA 0.503 4.843 4.340 0.000 0.000 0.297 29 R C -1.210 174.996 176.300 -0.156 0.000 0.984 29 R CA -0.793 55.274 56.100 -0.056 0.000 0.884 29 R CB 0.859 31.143 30.300 -0.026 0.000 1.182 29 R HN 0.333 nan 8.270 nan 0.000 0.442 30 C N 4.635 123.907 119.300 -0.047 0.000 2.265 30 C HA 0.512 4.972 4.460 0.000 0.000 0.332 30 C C 0.451 175.364 174.990 -0.128 0.000 1.248 30 C CA -0.473 58.456 59.018 -0.148 0.000 1.727 30 C CB -0.621 27.199 27.740 0.134 0.000 2.348 30 C HN 0.693 nan 8.230 nan 0.000 0.519 31 I N 3.967 124.353 120.570 -0.308 0.000 2.378 31 I HA 0.210 4.380 4.170 0.000 0.000 0.291 31 I C 0.407 176.424 176.117 -0.166 0.000 0.992 31 I CA -0.456 60.746 61.300 -0.163 0.000 1.154 31 I CB 1.056 38.968 38.000 -0.146 0.000 1.315 31 I HN 0.654 nan 8.210 nan 0.000 0.448 32 Y N 7.264 127.552 120.300 -0.019 0.000 2.392 32 Y HA -0.094 4.456 4.550 0.000 0.000 0.249 32 Y C 1.673 177.654 175.900 0.135 0.000 1.032 32 Y CA 1.649 59.845 58.100 0.160 0.000 1.040 32 Y CB 0.006 38.579 38.460 0.188 0.000 1.029 32 Y HN 0.533 nan 8.280 nan 0.000 0.470 33 N N -0.620 117.975 118.700 -0.176 0.000 2.284 33 N HA -0.026 4.714 4.740 0.000 0.000 0.210 33 N C 1.425 176.901 175.510 -0.058 0.000 1.029 33 N CA 1.127 54.041 53.050 -0.227 0.000 1.039 33 N CB -0.532 37.898 38.487 -0.096 0.000 1.268 33 N HN 0.305 nan 8.380 nan 0.000 0.546 34 Q N 0.439 120.246 119.800 0.012 0.000 2.246 34 Q HA 0.203 4.544 4.340 0.000 0.000 0.222 34 Q C -0.624 175.397 176.000 0.036 0.000 0.851 34 Q CA 0.027 55.836 55.803 0.010 0.000 0.945 34 Q CB 0.739 29.485 28.738 0.014 0.000 1.122 34 Q HN 0.357 nan 8.270 nan 0.000 0.508 35 E N 1.279 121.530 120.200 0.084 0.000 2.167 35 E HA 0.057 4.407 4.350 0.000 0.000 0.284 35 E C -0.814 175.849 176.600 0.104 0.000 1.016 35 E CA -0.229 56.234 56.400 0.104 0.000 0.817 35 E CB 0.636 30.426 29.700 0.150 0.000 1.080 35 E HN 0.104 nan 8.360 nan 0.000 0.397 36 E N 3.749 123.986 120.200 0.062 0.000 2.223 36 E HA 0.028 4.378 4.350 0.000 0.000 0.282 36 E C 0.169 176.814 176.600 0.075 0.000 1.046 36 E CA 0.000 56.429 56.400 0.049 0.000 0.857 36 E CB 0.872 30.588 29.700 0.027 0.000 1.055 36 E HN 0.667 nan 8.360 nan 0.000 0.409 37 S N 3.525 119.285 115.700 0.099 0.000 2.384 37 S HA 0.044 4.514 4.470 0.000 0.000 0.217 37 S C 0.815 175.476 174.600 0.102 0.000 1.041 37 S CA 0.482 58.741 58.200 0.098 0.000 0.948 37 S CB -0.025 63.247 63.200 0.119 0.000 0.872 37 S HN 0.323 nan 8.310 nan 0.000 0.512 38 V N 1.603 121.609 119.914 0.153 0.000 3.103 38 V HA 0.868 4.988 4.120 0.000 0.000 0.318 38 V C -0.438 175.814 176.094 0.264 0.000 1.114 38 V CA -1.228 61.209 62.300 0.229 0.000 1.020 38 V CB 1.372 33.399 31.823 0.341 0.000 1.085 38 V HN 0.888 nan 8.190 nan 0.000 0.446 39 R N 0.519 121.240 120.500 0.368 0.000 2.739 39 R HA 0.544 4.884 4.340 0.000 0.000 0.266 39 R C -2.365 174.102 176.300 0.278 0.000 1.044 39 R CA -0.656 55.617 56.100 0.289 0.000 0.885 39 R CB 1.115 31.489 30.300 0.123 0.000 1.260 39 R HN 0.601 nan 8.270 nan 0.000 0.477 40 F N 2.745 122.664 119.950 -0.051 0.000 2.532 40 F HA 0.353 4.881 4.527 0.000 0.000 0.365 40 F C -0.870 174.827 175.800 -0.172 0.000 1.112 40 F CA -0.911 56.900 58.000 -0.316 0.000 1.082 40 F CB 1.215 39.763 39.000 -0.755 0.000 1.319 40 F HN 0.652 nan 8.300 nan 0.000 0.457 41 D N 3.184 123.381 120.400 -0.338 0.000 2.317 41 D HA 0.030 4.670 4.640 0.000 0.000 0.252 41 D C 1.163 177.318 176.300 -0.243 0.000 1.174 41 D CA 0.435 54.316 54.000 -0.198 0.000 0.866 41 D CB 2.017 42.708 40.800 -0.180 0.000 1.127 41 D HN 0.598 nan 8.370 nan 0.000 0.467 42 S N 3.445 119.135 115.700 -0.016 0.000 2.372 42 S HA -0.231 4.240 4.470 0.000 0.000 0.227 42 S C 1.200 175.766 174.600 -0.057 0.000 1.044 42 S CA 1.627 59.859 58.200 0.054 0.000 1.050 42 S CB -0.043 63.192 63.200 0.058 0.000 0.901 42 S HN 0.564 nan 8.310 nan 0.000 0.447 43 D N 0.261 120.603 120.400 -0.097 0.000 2.178 43 D HA -0.053 4.587 4.640 0.000 0.000 0.201 43 D C 2.062 178.284 176.300 -0.130 0.000 0.980 43 D CA 1.010 54.947 54.000 -0.105 0.000 0.842 43 D CB -0.397 40.337 40.800 -0.110 0.000 0.948 43 D HN 0.345 nan 8.370 nan 0.000 0.472 44 V N -0.140 119.658 119.914 -0.194 0.000 2.283 44 V HA 0.009 4.130 4.120 0.000 0.000 0.243 44 V C 2.143 178.100 176.094 -0.228 0.000 1.039 44 V CA 1.931 64.104 62.300 -0.212 0.000 1.016 44 V CB -0.437 31.226 31.823 -0.267 0.000 0.650 44 V HN 0.445 nan 8.190 nan 0.000 0.449 45 G N 0.080 108.662 108.800 -0.364 0.000 2.278 45 G HA2 -0.163 3.797 3.960 0.000 0.000 0.210 45 G HA3 -0.163 3.797 3.960 0.000 0.000 0.210 45 G C 0.180 174.865 174.900 -0.359 0.000 1.000 45 G CA 0.269 45.221 45.100 -0.246 0.000 0.635 45 G HN 0.655 nan 8.290 nan 0.000 0.495 46 E N -1.025 118.810 120.200 -0.608 0.000 2.442 46 E HA 0.702 5.052 4.350 0.000 0.000 0.261 46 E C -1.021 175.218 176.600 -0.602 0.000 0.935 46 E CA -1.334 54.830 56.400 -0.393 0.000 0.856 46 E CB 1.008 30.683 29.700 -0.043 0.000 1.571 46 E HN 0.087 nan 8.360 nan 0.000 0.431 47 Y N 0.002 120.296 120.300 -0.010 0.000 2.307 47 Y HA 0.444 4.994 4.550 0.000 0.000 0.324 47 Y C 0.141 176.056 175.900 0.025 0.000 1.238 47 Y CA -0.154 58.011 58.100 0.108 0.000 1.280 47 Y CB 1.078 39.741 38.460 0.337 0.000 1.248 47 Y HN 0.189 nan 8.280 nan 0.000 0.508 48 R N 1.434 122.070 120.500 0.228 0.000 2.510 48 R HA 0.518 4.858 4.340 0.000 0.000 0.287 48 R C -1.077 175.298 176.300 0.125 0.000 1.084 48 R CA -1.168 55.000 56.100 0.114 0.000 0.934 48 R CB 1.505 31.819 30.300 0.023 0.000 1.201 48 R HN 0.756 nan 8.270 nan 0.000 0.431 49 A N 1.936 124.807 122.820 0.086 0.000 2.407 49 A HA 0.351 4.671 4.320 0.000 0.000 0.248 49 A C 0.907 178.520 177.584 0.048 0.000 1.082 49 A CA -0.239 51.835 52.037 0.062 0.000 0.785 49 A CB 0.527 19.541 19.000 0.023 0.000 1.020 49 A HN 0.459 nan 8.150 nan 0.000 0.489 50 V N 1.035 120.978 119.914 0.048 0.000 3.379 50 V HA 0.120 4.240 4.120 0.000 0.000 0.249 50 V C 1.120 177.230 176.094 0.027 0.000 1.184 50 V CA 1.565 63.887 62.300 0.037 0.000 1.106 50 V CB -0.320 31.529 31.823 0.044 0.000 0.826 50 V HN 1.095 nan 8.190 nan 0.000 0.465 51 T N -4.066 110.503 114.554 0.025 0.000 2.896 51 T HA 0.379 4.729 4.350 0.000 0.000 0.297 51 T C 0.583 175.282 174.700 -0.002 0.000 1.108 51 T CA -0.466 61.642 62.100 0.014 0.000 1.004 51 T CB 2.408 71.289 68.868 0.021 0.000 1.159 51 T HN -0.092 nan 8.240 nan 0.000 0.499 52 E N 0.444 120.638 120.200 -0.011 0.000 2.187 52 E HA -0.105 4.245 4.350 0.000 0.000 0.199 52 E C 1.886 178.461 176.600 -0.042 0.000 1.004 52 E CA 1.104 57.489 56.400 -0.025 0.000 0.813 52 E CB -0.321 29.363 29.700 -0.027 0.000 0.736 52 E HN 0.662 nan 8.360 nan 0.000 0.468 53 L N -0.481 120.715 121.223 -0.044 0.000 2.187 53 L HA -0.152 4.188 4.340 0.000 0.000 0.213 53 L C 2.186 179.017 176.870 -0.065 0.000 1.100 53 L CA 1.212 56.010 54.840 -0.070 0.000 0.765 53 L CB -0.325 41.684 42.059 -0.084 0.000 0.904 53 L HN 0.148 nan 8.230 nan 0.000 0.437 54 G N -1.601 107.177 108.800 -0.038 0.000 2.939 54 G HA2 -0.070 3.890 3.960 0.000 0.000 0.210 54 G HA3 -0.070 3.890 3.960 0.000 0.000 0.210 54 G C 1.482 176.331 174.900 -0.086 0.000 1.160 54 G CA -0.323 44.748 45.100 -0.049 0.000 0.770 54 G HN 0.075 nan 8.290 nan 0.000 0.543 55 R N 1.239 121.699 120.500 -0.067 0.000 2.133 55 R HA -0.133 4.207 4.340 0.000 0.000 0.245 55 R C -0.120 176.116 176.300 -0.106 0.000 1.137 55 R CA 1.677 57.738 56.100 -0.066 0.000 0.947 55 R CB -1.790 28.477 30.300 -0.055 0.000 0.865 55 R HN 0.305 nan 8.270 nan 0.000 0.437 56 P HA -0.084 nan 4.420 nan 0.000 0.210 56 P C 0.675 177.807 177.300 -0.280 0.000 1.189 56 P CA 1.310 64.299 63.100 -0.184 0.000 0.920 56 P CB -0.169 31.418 31.700 -0.189 0.000 0.782 57 D N -0.871 119.258 120.400 -0.451 0.000 2.271 57 D HA -0.150 4.490 4.640 0.000 0.000 0.207 57 D C 1.806 177.566 176.300 -0.902 0.000 0.983 57 D CA 1.437 54.821 54.000 -1.026 0.000 0.878 57 D CB -0.816 39.198 40.800 -1.310 0.000 0.920 57 D HN 0.117 nan 8.370 nan 0.000 0.479 58 A N 0.963 123.562 122.820 -0.370 0.000 1.825 58 A HA -0.160 4.160 4.320 0.000 0.000 0.214 58 A C 2.115 179.680 177.584 -0.032 0.000 1.206 58 A CA 1.275 53.246 52.037 -0.109 0.000 0.609 58 A CB -0.576 18.423 19.000 -0.002 0.000 0.851 58 A HN 0.007 nan 8.150 nan 0.000 0.445 59 E N -1.077 119.108 120.200 -0.024 0.000 2.118 59 E HA -0.164 4.186 4.350 0.000 0.000 0.195 59 E C 1.772 178.426 176.600 0.089 0.000 0.992 59 E CA 1.276 57.698 56.400 0.035 0.000 0.804 59 E CB -0.506 29.200 29.700 0.009 0.000 0.741 59 E HN 0.689 nan 8.360 nan 0.000 0.458 60 Y N -0.009 120.192 120.300 -0.166 0.000 2.089 60 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 60 Y C 1.739 177.641 175.900 0.003 0.000 1.139 60 Y CA 1.324 59.337 58.100 -0.145 0.000 1.123 60 Y CB -0.683 37.592 38.460 -0.308 0.000 0.980 60 Y HN 0.089 nan 8.280 nan 0.000 0.493 61 W N 1.152 122.353 121.300 -0.164 0.000 2.333 61 W HA -0.210 4.450 4.660 0.000 0.000 0.316 61 W C 2.301 178.798 176.519 -0.036 0.000 1.215 61 W CA 1.326 58.490 57.345 -0.301 0.000 1.278 61 W CB -1.580 27.517 29.460 -0.605 0.000 1.154 61 W HN 0.173 nan 8.180 nan 0.000 0.486 62 N N 0.455 119.347 118.700 0.320 0.000 2.314 62 N HA -0.191 4.549 4.740 0.000 0.000 0.191 62 N C 1.720 177.356 175.510 0.210 0.000 1.007 62 N CA 2.227 55.467 53.050 0.315 0.000 0.883 62 N CB -0.571 38.065 38.487 0.248 0.000 0.969 62 N HN 0.235 nan 8.380 nan 0.000 0.441 63 S N 0.005 115.808 115.700 0.173 0.000 2.414 63 S HA -0.031 4.439 4.470 0.000 0.000 0.227 63 S C 0.806 175.471 174.600 0.109 0.000 1.022 63 S CA 0.108 58.390 58.200 0.137 0.000 0.958 63 S CB -0.110 63.184 63.200 0.158 0.000 0.797 63 S HN 0.248 nan 8.310 nan 0.000 0.493 64 Q N 1.629 121.482 119.800 0.089 0.000 2.286 64 Q HA 0.232 4.572 4.340 0.000 0.000 0.265 64 Q C 0.534 176.571 176.000 0.062 0.000 1.080 64 Q CA -0.081 55.753 55.803 0.052 0.000 0.906 64 Q CB 0.787 29.524 28.738 -0.001 0.000 1.227 64 Q HN 0.460 nan 8.270 nan 0.000 0.409 65 K N 2.129 122.561 120.400 0.053 0.000 2.001 65 K HA -0.164 4.157 4.320 0.000 0.000 0.208 65 K C 1.540 178.156 176.600 0.025 0.000 1.048 65 K CA 1.565 57.881 56.287 0.049 0.000 0.932 65 K CB 0.041 32.566 32.500 0.042 0.000 0.715 65 K HN 0.705 nan 8.250 nan 0.000 0.437 66 D N 1.611 122.017 120.400 0.010 0.000 2.265 66 D HA -0.192 4.448 4.640 0.000 0.000 0.208 66 D C 1.884 178.165 176.300 -0.032 0.000 0.977 66 D CA 0.838 54.832 54.000 -0.010 0.000 0.871 66 D CB -0.066 40.727 40.800 -0.013 0.000 0.925 66 D HN 0.066 nan 8.370 nan 0.000 0.485 67 L N 0.541 121.748 121.223 -0.027 0.000 2.005 67 L HA -0.014 4.326 4.340 0.000 0.000 0.207 67 L C 2.413 179.237 176.870 -0.076 0.000 1.072 67 L CA 1.352 56.158 54.840 -0.058 0.000 0.744 67 L CB -0.816 41.219 42.059 -0.040 0.000 0.895 67 L HN 0.022 nan 8.230 nan 0.000 0.433 68 L N -0.391 120.828 121.223 -0.007 0.000 2.191 68 L HA -0.143 4.197 4.340 0.000 0.000 0.212 68 L C 2.562 179.379 176.870 -0.087 0.000 1.103 68 L CA 0.612 55.438 54.840 -0.024 0.000 0.769 68 L CB -0.709 41.426 42.059 0.126 0.000 0.908 68 L HN 0.326 nan 8.230 nan 0.000 0.438 69 E N 0.041 120.209 120.200 -0.053 0.000 2.028 69 E HA -0.284 4.067 4.350 0.000 0.000 0.191 69 E C 2.007 178.549 176.600 -0.097 0.000 0.988 69 E CA 1.047 57.418 56.400 -0.049 0.000 0.799 69 E CB -0.407 29.277 29.700 -0.027 0.000 0.755 69 E HN 0.483 nan 8.360 nan 0.000 0.447 70 Q N 0.370 120.097 119.800 -0.121 0.000 2.217 70 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 70 Q C 2.099 177.973 176.000 -0.210 0.000 0.988 70 Q CA 1.433 57.149 55.803 -0.145 0.000 0.878 70 Q CB 0.194 28.839 28.738 -0.155 0.000 0.909 70 Q HN 0.035 nan 8.270 nan 0.000 0.424 71 R N -0.172 120.121 120.500 -0.344 0.000 2.052 71 R HA 0.007 4.348 4.340 0.000 0.000 0.226 71 R C 2.147 178.243 176.300 -0.341 0.000 1.145 71 R CA 1.241 56.982 56.100 -0.598 0.000 0.952 71 R CB -0.494 28.936 30.300 -1.451 0.000 0.847 71 R HN 0.277 nan 8.270 nan 0.000 0.431 72 R N 0.457 120.852 120.500 -0.175 0.000 2.249 72 R HA -0.038 4.303 4.340 0.000 0.000 0.230 72 R C 1.863 178.174 176.300 0.019 0.000 1.121 72 R CA 1.192 57.317 56.100 0.042 0.000 0.997 72 R CB -0.081 30.271 30.300 0.086 0.000 0.867 72 R HN 0.196 nan 8.270 nan 0.000 0.465 73 A N 0.236 123.041 122.820 -0.025 0.000 2.063 73 A HA 0.251 4.572 4.320 0.000 0.000 0.211 73 A C 2.191 179.791 177.584 0.027 0.000 1.177 73 A CA 0.574 52.613 52.037 0.004 0.000 0.759 73 A CB -0.051 18.942 19.000 -0.011 0.000 0.857 73 A HN 0.270 nan 8.150 nan 0.000 0.468 74 A N -0.088 122.729 122.820 -0.004 0.000 1.940 74 A HA -0.193 4.127 4.320 0.000 0.000 0.221 74 A C 2.217 179.904 177.584 0.172 0.000 1.190 74 A CA 2.001 54.078 52.037 0.065 0.000 0.647 74 A CB -1.240 17.753 19.000 -0.012 0.000 0.821 74 A HN 0.913 nan 8.150 nan 0.000 0.457 75 V N -0.296 119.693 119.914 0.125 0.000 2.660 75 V HA -0.252 3.868 4.120 0.000 0.000 0.257 75 V C 1.724 177.897 176.094 0.132 0.000 1.088 75 V CA 2.809 65.184 62.300 0.125 0.000 1.106 75 V CB -0.526 31.348 31.823 0.085 0.000 0.686 75 V HN 0.597 nan 8.190 nan 0.000 0.481 76 D N -0.629 119.844 120.400 0.122 0.000 2.845 76 D HA -0.001 4.639 4.640 0.000 0.000 0.272 76 D C 2.127 178.523 176.300 0.160 0.000 1.275 76 D CA 1.854 55.928 54.000 0.123 0.000 1.029 76 D CB -0.644 40.208 40.800 0.087 0.000 1.131 76 D HN 0.571 nan 8.370 nan 0.000 0.423 77 T N -1.362 113.269 114.554 0.130 0.000 3.093 77 T HA -0.193 4.157 4.350 0.000 0.000 0.270 77 T C 1.492 176.314 174.700 0.203 0.000 1.170 77 T CA 1.043 63.215 62.100 0.121 0.000 1.072 77 T CB -0.181 68.709 68.868 0.037 0.000 0.863 77 T HN 0.155 nan 8.240 nan 0.000 0.562 78 Y N -0.697 119.658 120.300 0.092 0.000 3.224 78 Y HA 0.295 4.845 4.550 0.000 0.000 0.184 78 Y C 2.488 178.509 175.900 0.202 0.000 0.891 78 Y CA -0.735 57.432 58.100 0.112 0.000 1.736 78 Y CB -0.261 38.231 38.460 0.053 0.000 1.411 78 Y HN 0.159 nan 8.280 nan 0.000 0.402 79 c N 2.231 120.875 118.600 0.074 0.000 2.375 79 c HA -0.233 4.337 4.570 0.000 0.000 0.274 79 c C 2.698 176.979 174.090 0.318 0.000 1.190 79 c CA 2.138 58.499 56.329 0.054 0.000 1.775 79 c CB -1.200 41.354 42.510 0.072 0.000 2.067 79 c HN 0.556 nan 8.230 nan 0.000 0.463 80 R N -1.332 119.327 120.500 0.265 0.000 2.112 80 R HA -0.032 4.308 4.340 0.000 0.000 0.216 80 R C 2.065 178.460 176.300 0.158 0.000 1.080 80 R CA 0.996 57.235 56.100 0.230 0.000 0.996 80 R CB -0.571 29.823 30.300 0.155 0.000 0.902 80 R HN 0.664 nan 8.270 nan 0.000 0.449 81 H N 1.360 120.487 119.070 0.096 0.000 2.390 81 H HA -0.072 4.485 4.556 0.000 0.000 0.298 81 H C 1.600 176.953 175.328 0.042 0.000 1.106 81 H CA 1.800 57.889 56.048 0.070 0.000 1.297 81 H CB 0.138 29.949 29.762 0.083 0.000 1.375 81 H HN 0.104 nan 8.280 nan 0.000 0.509 82 N N -0.882 117.869 118.700 0.084 0.000 2.333 82 N HA -0.139 4.601 4.740 0.000 0.000 0.178 82 N C 1.572 177.033 175.510 -0.081 0.000 1.018 82 N CA 0.867 53.916 53.050 -0.001 0.000 0.882 82 N CB -0.533 37.934 38.487 -0.034 0.000 0.984 82 N HN 0.415 nan 8.380 nan 0.000 0.434 83 Y N 1.915 122.101 120.300 -0.190 0.000 2.097 83 Y HA -0.171 4.380 4.550 0.000 0.000 0.282 83 Y C 2.401 178.117 175.900 -0.306 0.000 1.152 83 Y CA 2.124 59.994 58.100 -0.384 0.000 1.136 83 Y CB -0.768 37.316 38.460 -0.626 0.000 0.975 83 Y HN 0.037 nan 8.280 nan 0.000 0.498 84 G N -0.598 108.197 108.800 -0.008 0.000 2.469 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 84 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 84 G C 1.698 176.479 174.900 -0.198 0.000 1.136 84 G CA 1.529 46.578 45.100 -0.084 0.000 0.759 84 G HN 0.399 nan 8.290 nan 0.000 0.562 85 V N 0.964 120.745 119.914 -0.221 0.000 2.307 85 V HA 0.011 4.131 4.120 0.000 0.000 0.245 85 V C 2.938 178.872 176.094 -0.267 0.000 1.045 85 V CA 2.083 64.274 62.300 -0.181 0.000 1.024 85 V CB -0.692 31.068 31.823 -0.105 0.000 0.651 85 V HN 0.456 nan 8.190 nan 0.000 0.449 86 G N -1.606 106.925 108.800 -0.448 0.000 2.838 86 G HA2 -0.076 3.884 3.960 0.000 0.000 0.210 86 G HA3 -0.076 3.884 3.960 0.000 0.000 0.210 86 G C 1.311 175.568 174.900 -1.073 0.000 1.153 86 G CA 0.418 44.947 45.100 -0.953 0.000 0.778 86 G HN 0.500 nan 8.290 nan 0.000 0.539 87 E N 1.608 121.354 120.200 -0.758 0.000 2.113 87 E HA -0.321 4.029 4.350 0.000 0.000 0.210 87 E C 2.728 179.023 176.600 -0.508 0.000 1.040 87 E CA 1.976 57.958 56.400 -0.696 0.000 0.847 87 E CB -0.136 29.252 29.700 -0.519 0.000 0.755 87 E HN 0.542 nan 8.360 nan 0.000 0.459 88 S N 0.045 115.497 115.700 -0.414 0.000 2.387 88 S HA -0.210 4.260 4.470 0.000 0.000 0.230 88 S C 1.655 176.174 174.600 -0.134 0.000 1.035 88 S CA 1.723 59.806 58.200 -0.195 0.000 1.014 88 S CB -0.692 62.493 63.200 -0.025 0.000 0.836 88 S HN 0.487 nan 8.310 nan 0.000 0.466 89 F N 1.153 120.985 119.950 -0.197 0.000 2.688 89 F HA 0.500 5.028 4.527 0.000 0.000 0.310 89 F C 1.565 177.177 175.800 -0.313 0.000 1.098 89 F CA -0.117 57.735 58.000 -0.247 0.000 1.228 89 F CB -0.499 38.332 39.000 -0.282 0.000 1.042 89 F HN 0.285 nan 8.300 nan 0.000 0.557 90 T N -2.708 111.575 114.554 -0.452 0.000 3.348 90 T HA 0.099 4.449 4.350 0.000 0.000 0.233 90 T C 1.685 176.371 174.700 -0.024 0.000 0.960 90 T CA 0.961 62.924 62.100 -0.228 0.000 1.343 90 T CB -0.860 67.861 68.868 -0.244 0.000 1.068 90 T HN -0.015 nan 8.240 nan 0.000 0.410 91 V N 2.479 122.308 119.914 -0.141 0.000 2.287 91 V HA -0.157 3.963 4.120 0.000 0.000 0.248 91 V C 2.564 178.677 176.094 0.031 0.000 1.053 91 V CA 2.013 64.287 62.300 -0.045 0.000 1.027 91 V CB -1.000 30.716 31.823 -0.178 0.000 0.646 91 V HN 0.543 nan 8.190 nan 0.000 0.447 92 Q N -0.621 119.158 119.800 -0.035 0.000 2.415 92 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 92 Q C 0.950 176.982 176.000 0.054 0.000 0.946 92 Q CA -0.194 55.615 55.803 0.011 0.000 0.951 92 Q CB -0.009 28.712 28.738 -0.028 0.000 1.026 92 Q HN 0.432 nan 8.270 nan 0.000 0.510 93 R N 1.441 121.987 120.500 0.076 0.000 2.449 93 R HA 0.124 4.464 4.340 0.000 0.000 0.296 93 R C -0.894 175.548 176.300 0.237 0.000 1.047 93 R CA 0.549 56.677 56.100 0.048 0.000 1.018 93 R CB 0.322 30.493 30.300 -0.216 0.000 0.962 93 R HN -0.068 nan 8.270 nan 0.000 0.428 94 R N 2.861 123.470 120.500 0.182 0.000 2.515 94 R HA 0.444 4.784 4.340 0.000 0.000 0.291 94 R C -1.653 174.771 176.300 0.207 0.000 1.046 94 R CA -0.661 55.598 56.100 0.266 0.000 0.914 94 R CB 2.153 32.575 30.300 0.204 0.000 1.191 94 R HN 0.358 nan 8.270 nan 0.000 0.435 95 V N 2.699 122.774 119.914 0.268 0.000 2.577 95 V HA 0.283 4.403 4.120 0.000 0.000 0.303 95 V C -0.209 175.956 176.094 0.118 0.000 1.042 95 V CA -0.980 61.425 62.300 0.175 0.000 0.872 95 V CB 1.977 33.915 31.823 0.191 0.000 0.998 95 V HN 0.715 nan 8.190 nan 0.000 0.423 96 E N 5.231 125.465 120.200 0.057 0.000 2.415 96 E HA 0.209 4.559 4.350 0.000 0.000 0.262 96 E C -2.452 174.136 176.600 -0.020 0.000 1.038 96 E CA -1.168 55.220 56.400 -0.019 0.000 0.921 96 E CB 0.644 30.345 29.700 0.003 0.000 0.950 96 E HN 0.457 nan 8.360 nan 0.000 0.438 97 P HA 0.112 nan 4.420 nan 0.000 0.282 97 P C -1.091 176.189 177.300 -0.032 0.000 1.249 97 P CA -0.372 62.672 63.100 -0.093 0.000 0.806 97 P CB 1.032 32.479 31.700 -0.421 0.000 0.984 98 T N 1.923 116.499 114.554 0.037 0.000 2.947 98 T HA 0.306 4.656 4.350 0.000 0.000 0.337 98 T C 0.157 174.871 174.700 0.023 0.000 1.139 98 T CA -0.389 61.728 62.100 0.030 0.000 0.992 98 T CB -0.012 68.889 68.868 0.055 0.000 1.043 98 T HN 0.011 nan 8.240 nan 0.000 0.498 99 V N 3.563 123.469 119.914 -0.015 0.000 2.881 99 V HA 0.599 4.720 4.120 0.000 0.000 0.303 99 V C 0.587 176.694 176.094 0.021 0.000 1.070 99 V CA -0.321 61.965 62.300 -0.024 0.000 1.074 99 V CB 1.316 33.097 31.823 -0.070 0.000 1.012 99 V HN 0.908 nan 8.190 nan 0.000 0.482 100 T N 1.989 116.569 114.554 0.044 0.000 3.291 100 T HA 0.412 4.762 4.350 0.000 0.000 0.344 100 T C -1.043 173.750 174.700 0.154 0.000 1.293 100 T CA -0.420 61.747 62.100 0.112 0.000 1.108 100 T CB 1.660 70.612 68.868 0.141 0.000 1.231 100 T HN 0.381 nan 8.240 nan 0.000 0.474 101 V N 4.599 124.623 119.914 0.183 0.000 2.448 101 V HA 0.810 4.930 4.120 0.000 0.000 0.295 101 V C -1.021 175.206 176.094 0.222 0.000 1.025 101 V CA -0.741 61.658 62.300 0.164 0.000 0.859 101 V CB 0.848 32.774 31.823 0.171 0.000 0.988 101 V HN 0.924 nan 8.190 nan 0.000 0.431 102 Y N 3.804 124.060 120.300 -0.074 0.000 2.609 102 Y HA 0.818 5.368 4.550 0.000 0.000 0.336 102 Y C -3.239 172.474 175.900 -0.311 0.000 1.129 102 Y CA -3.110 54.879 58.100 -0.186 0.000 1.040 102 Y CB 1.239 39.677 38.460 -0.036 0.000 1.310 102 Y HN 0.317 nan 8.280 nan 0.000 0.460 103 P HA 0.332 nan 4.420 nan 0.000 0.288 103 P C -0.108 177.181 177.300 -0.017 0.000 1.291 103 P CA 0.687 63.666 63.100 -0.202 0.000 0.766 103 P CB 0.882 32.568 31.700 -0.024 0.000 1.242 104 T N -2.645 111.894 114.554 -0.026 0.000 3.449 104 T HA 0.146 4.496 4.350 0.000 0.000 0.268 104 T C 0.166 174.891 174.700 0.042 0.000 0.996 104 T CA 0.243 62.355 62.100 0.020 0.000 1.125 104 T CB 0.064 68.910 68.868 -0.036 0.000 1.172 104 T HN 0.250 nan 8.240 nan 0.000 0.430 105 K N 1.633 122.049 120.400 0.027 0.000 2.210 105 K HA 0.627 4.948 4.320 0.000 0.000 0.236 105 K C -0.386 176.253 176.600 0.065 0.000 1.016 105 K CA -0.652 55.663 56.287 0.048 0.000 0.913 105 K CB 0.412 32.947 32.500 0.058 0.000 1.141 105 K HN -0.017 nan 8.250 nan 0.000 0.462 106 T N 1.991 116.582 114.554 0.061 0.000 2.939 106 T HA -0.068 4.282 4.350 0.000 0.000 0.319 106 T C 0.508 175.255 174.700 0.078 0.000 1.082 106 T CA 0.302 62.436 62.100 0.057 0.000 1.133 106 T CB 0.170 69.056 68.868 0.030 0.000 1.019 106 T HN 0.396 nan 8.240 nan 0.000 0.548 107 Q N 1.970 121.820 119.800 0.083 0.000 2.620 107 Q HA 0.166 4.506 4.340 0.000 0.000 0.333 107 Q C -1.821 174.231 176.000 0.087 0.000 1.017 107 Q CA -1.084 54.783 55.803 0.107 0.000 0.962 107 Q CB 0.022 28.837 28.738 0.129 0.000 1.297 107 Q HN 0.474 nan 8.270 nan 0.000 0.419 108 P HA 0.411 nan 4.420 nan 0.000 0.292 108 P C -0.942 176.394 177.300 0.060 0.000 1.304 108 P CA -0.677 62.454 63.100 0.052 0.000 0.848 108 P CB 1.164 32.879 31.700 0.026 0.000 1.260 109 L N 0.288 121.537 121.223 0.042 0.000 2.346 109 L HA 0.367 4.707 4.340 0.000 0.000 0.276 109 L C 0.192 177.080 176.870 0.030 0.000 1.006 109 L CA -0.010 54.855 54.840 0.041 0.000 0.817 109 L CB 1.093 43.174 42.059 0.037 0.000 1.272 109 L HN 0.437 nan 8.230 nan 0.000 0.421 110 Q N 2.203 122.013 119.800 0.017 0.000 2.444 110 Q HA -0.251 4.089 4.340 0.000 0.000 0.343 110 Q C -1.210 174.744 176.000 -0.076 0.000 1.458 110 Q CA 0.585 56.358 55.803 -0.050 0.000 0.903 110 Q CB -0.916 27.790 28.738 -0.054 0.000 1.127 110 Q HN 0.685 nan 8.270 nan 0.000 0.344 111 H N 0.705 119.669 119.070 -0.176 0.000 2.689 111 H HA 0.347 4.903 4.556 0.000 0.000 0.346 111 H C -0.298 174.920 175.328 -0.183 0.000 1.037 111 H CA -0.552 55.400 56.048 -0.160 0.000 1.234 111 H CB 0.818 30.566 29.762 -0.024 0.000 1.572 111 H HN 0.320 nan 8.280 nan 0.000 0.524 112 H N 2.728 121.652 119.070 -0.244 0.000 2.836 112 H HA 0.159 4.715 4.556 0.000 0.000 0.368 112 H C -0.214 175.058 175.328 -0.092 0.000 1.164 112 H CA 0.222 56.169 56.048 -0.168 0.000 1.425 112 H CB 0.722 30.344 29.762 -0.232 0.000 1.414 112 H HN 0.726 nan 8.280 nan 0.000 0.614 113 N N 0.189 118.889 118.700 -0.000 0.000 2.516 113 N HA 0.151 4.891 4.740 0.000 0.000 0.268 113 N C -1.707 173.705 175.510 -0.164 0.000 1.096 113 N CA -0.813 52.209 53.050 -0.045 0.000 0.954 113 N CB 0.996 39.475 38.487 -0.013 0.000 1.676 113 N HN 0.308 nan 8.380 nan 0.000 0.490 114 L N 1.134 122.253 121.223 -0.174 0.000 2.418 114 L HA 0.415 4.756 4.340 0.000 0.000 0.274 114 L C -0.765 175.879 176.870 -0.376 0.000 1.135 114 L CA 0.004 54.688 54.840 -0.260 0.000 0.870 114 L CB 0.073 42.017 42.059 -0.191 0.000 1.154 114 L HN 0.615 nan 8.230 nan 0.000 0.462 115 L N 5.614 126.519 121.223 -0.531 0.000 2.334 115 L HA 0.541 4.881 4.340 0.000 0.000 0.277 115 L C -0.664 175.959 176.870 -0.413 0.000 1.075 115 L CA -0.783 53.680 54.840 -0.628 0.000 0.804 115 L CB 1.624 43.116 42.059 -0.946 0.000 1.174 115 L HN 0.310 nan 8.230 nan 0.000 0.438 116 V N 1.587 121.294 119.914 -0.345 0.000 2.540 116 V HA 0.217 4.337 4.120 0.000 0.000 0.302 116 V C -0.445 175.632 176.094 -0.029 0.000 1.035 116 V CA -0.688 61.457 62.300 -0.258 0.000 0.873 116 V CB 1.873 33.184 31.823 -0.854 0.000 0.992 116 V HN 0.886 nan 8.190 nan 0.000 0.428 117 c N 4.785 123.477 118.600 0.155 0.000 2.248 117 c HA 0.514 5.084 4.570 0.000 0.000 0.320 117 c C 0.978 175.051 174.090 -0.029 0.000 1.065 117 c CA -0.457 55.809 56.329 -0.105 0.000 1.558 117 c CB -0.811 41.356 42.510 -0.572 0.000 1.787 117 c HN 0.984 nan 8.230 nan 0.000 0.426 118 S N 4.108 119.851 115.700 0.071 0.000 2.498 118 S HA 0.390 4.860 4.470 0.000 0.000 0.281 118 S C -0.253 174.402 174.600 0.092 0.000 1.265 118 S CA -0.110 58.182 58.200 0.152 0.000 1.071 118 S CB 0.219 63.610 63.200 0.319 0.000 0.894 118 S HN 0.692 nan 8.310 nan 0.000 0.491 119 V N 6.501 126.472 119.914 0.095 0.000 2.284 119 V HA 0.458 4.578 4.120 0.000 0.000 0.274 119 V C 0.254 176.513 176.094 0.276 0.000 1.023 119 V CA -0.574 61.769 62.300 0.071 0.000 0.808 119 V CB 0.593 32.379 31.823 -0.061 0.000 1.035 119 V HN 0.979 nan 8.190 nan 0.000 0.445 120 S N 1.947 117.804 115.700 0.261 0.000 2.726 120 S HA 0.716 5.186 4.470 0.000 0.000 0.308 120 S C -0.360 174.468 174.600 0.380 0.000 1.115 120 S CA -0.639 57.757 58.200 0.326 0.000 0.965 120 S CB 1.614 64.921 63.200 0.177 0.000 1.145 120 S HN 0.839 nan 8.310 nan 0.000 0.532 121 D N -0.034 120.512 120.400 0.244 0.000 3.617 121 D HA -0.125 4.515 4.640 0.000 0.000 0.226 121 D C -0.669 175.823 176.300 0.321 0.000 1.125 121 D CA 1.499 55.610 54.000 0.185 0.000 1.083 121 D CB -1.676 39.202 40.800 0.131 0.000 0.833 121 D HN 0.945 nan 8.370 nan 0.000 0.399 122 F N 1.110 121.148 119.950 0.146 0.000 2.744 122 F HA 0.664 5.191 4.527 0.000 0.000 0.311 122 F C -2.043 174.009 175.800 0.421 0.000 1.144 122 F CA -1.378 56.700 58.000 0.131 0.000 0.938 122 F CB 0.844 39.770 39.000 -0.124 0.000 1.292 122 F HN 0.038 nan 8.300 nan 0.000 0.444 123 Y N 1.878 122.430 120.300 0.420 0.000 2.480 123 Y HA 0.678 5.228 4.550 0.000 0.000 0.329 123 Y C -3.150 173.085 175.900 0.559 0.000 1.127 123 Y CA -2.272 56.134 58.100 0.509 0.000 1.037 123 Y CB 2.774 41.474 38.460 0.400 0.000 1.320 123 Y HN 0.466 nan 8.280 nan 0.000 0.446 124 P HA 0.263 nan 4.420 nan 0.000 0.277 124 P C 0.444 177.549 177.300 -0.324 0.000 1.276 124 P CA 0.472 63.382 63.100 -0.317 0.000 0.788 124 P CB 0.915 32.454 31.700 -0.268 0.000 1.114 125 G N 0.232 108.383 108.800 -1.082 0.000 2.422 125 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 125 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 125 G C 0.365 174.988 174.900 -0.461 0.000 1.140 125 G CA 0.110 44.326 45.100 -1.474 0.000 0.775 125 G HN 0.687 nan 8.290 nan 0.000 0.545 126 N N 0.469 118.975 118.700 -0.322 0.000 2.440 126 N HA 0.210 4.950 4.740 0.000 0.000 0.265 126 N C -0.784 174.648 175.510 -0.131 0.000 1.239 126 N CA 0.289 53.226 53.050 -0.189 0.000 0.909 126 N CB 1.843 40.221 38.487 -0.181 0.000 1.066 126 N HN 0.295 nan 8.380 nan 0.000 0.474 127 I N -0.260 120.270 120.570 -0.067 0.000 3.004 127 I HA 0.237 4.407 4.170 0.000 0.000 0.305 127 I C -1.482 174.598 176.117 -0.061 0.000 1.312 127 I CA -0.702 60.562 61.300 -0.060 0.000 0.992 127 I CB 2.385 40.342 38.000 -0.071 0.000 1.282 127 I HN 0.390 nan 8.210 nan 0.000 0.449 128 E N 4.967 125.127 120.200 -0.065 0.000 2.199 128 E HA 0.491 4.841 4.350 0.000 0.000 0.265 128 E C -1.505 175.061 176.600 -0.057 0.000 0.882 128 E CA -0.588 55.784 56.400 -0.046 0.000 0.759 128 E CB 2.760 32.443 29.700 -0.028 0.000 1.148 128 E HN 0.259 nan 8.360 nan 0.000 0.412 129 V N 3.901 123.785 119.914 -0.050 0.000 2.409 129 V HA 0.418 4.538 4.120 0.000 0.000 0.290 129 V C -0.211 175.855 176.094 -0.045 0.000 1.017 129 V CA -0.679 61.574 62.300 -0.078 0.000 0.841 129 V CB 1.445 33.202 31.823 -0.110 0.000 1.003 129 V HN 0.471 nan 8.190 nan 0.000 0.426 130 R N 3.024 123.511 120.500 -0.021 0.000 2.562 130 R HA 0.507 4.847 4.340 0.000 0.000 0.298 130 R C -1.358 174.957 176.300 0.025 0.000 0.961 130 R CA -0.473 55.633 56.100 0.010 0.000 0.881 130 R CB 2.274 32.606 30.300 0.053 0.000 1.159 130 R HN 0.604 nan 8.270 nan 0.000 0.450 131 W N 2.090 123.322 121.300 -0.113 0.000 2.359 131 W HA 0.452 5.112 4.660 0.000 0.000 0.344 131 W C -0.480 175.882 176.519 -0.262 0.000 1.170 131 W CA -0.021 57.308 57.345 -0.026 0.000 1.296 131 W CB 0.899 30.337 29.460 -0.037 0.000 1.197 131 W HN 0.339 nan 8.180 nan 0.000 0.618 132 F N 1.397 121.646 119.950 0.499 0.000 2.601 132 F HA 0.434 4.961 4.527 0.000 0.000 0.309 132 F C -0.201 175.812 175.800 0.356 0.000 1.089 132 F CA -1.359 56.830 58.000 0.316 0.000 0.940 132 F CB 1.964 41.074 39.000 0.183 0.000 1.273 132 F HN 0.060 nan 8.300 nan 0.000 0.450 133 R N 2.576 123.295 120.500 0.365 0.000 2.435 133 R HA 0.328 4.668 4.340 0.000 0.000 0.308 133 R C -0.774 175.549 176.300 0.039 0.000 0.975 133 R CA -0.459 55.711 56.100 0.116 0.000 0.867 133 R CB 0.562 30.956 30.300 0.156 0.000 1.171 133 R HN 0.811 nan 8.270 nan 0.000 0.470 134 N N 3.004 121.672 118.700 -0.053 0.000 2.688 134 N HA -0.216 4.524 4.740 0.000 0.000 0.258 134 N C 0.752 176.293 175.510 0.053 0.000 1.016 134 N CA 1.664 54.699 53.050 -0.026 0.000 0.747 134 N CB -1.023 37.429 38.487 -0.059 0.000 0.895 134 N HN 1.099 nan 8.380 nan 0.000 0.543 135 G N -1.684 107.181 108.800 0.109 0.000 2.257 135 G HA2 -0.387 3.574 3.960 0.000 0.000 0.267 135 G HA3 -0.387 3.574 3.960 0.000 0.000 0.267 135 G C 0.068 175.133 174.900 0.275 0.000 0.984 135 G CA 1.032 46.211 45.100 0.131 0.000 0.626 135 G HN 0.432 nan 8.290 nan 0.000 0.540 136 K N 1.230 121.781 120.400 0.251 0.000 2.183 136 K HA 0.448 4.768 4.320 0.000 0.000 0.274 136 K C 0.233 176.950 176.600 0.196 0.000 1.009 136 K CA -0.687 55.728 56.287 0.213 0.000 0.888 136 K CB 1.747 34.310 32.500 0.104 0.000 1.078 136 K HN 0.551 nan 8.250 nan 0.000 0.459 137 E N 1.688 121.913 120.200 0.041 0.000 2.376 137 E HA -0.069 4.281 4.350 0.000 0.000 0.266 137 E C -0.799 175.678 176.600 -0.206 0.000 1.009 137 E CA -0.061 56.088 56.400 -0.418 0.000 0.902 137 E CB 0.547 29.995 29.700 -0.420 0.000 0.972 137 E HN 0.265 nan 8.360 nan 0.000 0.439 138 E N 4.014 124.089 120.200 -0.209 0.000 1.936 138 E HA 0.009 4.360 4.350 0.000 0.000 0.267 138 E C -0.020 176.526 176.600 -0.090 0.000 1.076 138 E CA -0.075 56.279 56.400 -0.076 0.000 0.870 138 E CB 0.468 30.160 29.700 -0.013 0.000 1.093 138 E HN 0.469 nan 8.360 nan 0.000 0.411 139 E N 1.681 121.836 120.200 -0.075 0.000 2.011 139 E HA -0.023 4.327 4.350 0.000 0.000 0.191 139 E C 0.148 176.721 176.600 -0.045 0.000 0.980 139 E CA 0.725 57.090 56.400 -0.059 0.000 0.814 139 E CB -0.679 28.994 29.700 -0.045 0.000 0.775 139 E HN 0.425 nan 8.360 nan 0.000 0.454 140 T N 1.470 115.999 114.554 -0.041 0.000 2.819 140 T HA 0.194 4.545 4.350 0.000 0.000 0.282 140 T C 0.712 175.380 174.700 -0.054 0.000 1.013 140 T CA 0.809 62.885 62.100 -0.040 0.000 1.159 140 T CB -0.156 68.691 68.868 -0.036 0.000 1.007 140 T HN 0.472 nan 8.240 nan 0.000 0.514 141 G N 3.419 112.189 108.800 -0.050 0.000 2.261 141 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 141 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 141 G C -0.303 174.550 174.900 -0.077 0.000 0.572 141 G CA -0.460 44.603 45.100 -0.061 0.000 1.011 141 G HN 0.873 nan 8.290 nan 0.000 0.328 142 I N 2.122 122.661 120.570 -0.051 0.000 2.468 142 I HA 0.232 4.403 4.170 0.000 0.000 0.284 142 I C 0.430 176.539 176.117 -0.014 0.000 1.038 142 I CA -1.123 60.153 61.300 -0.041 0.000 1.083 142 I CB 1.988 40.000 38.000 0.019 0.000 1.223 142 I HN 0.155 nan 8.210 nan 0.000 0.443 143 V N 4.491 124.388 119.914 -0.029 0.000 2.583 143 V HA 0.327 4.447 4.120 0.000 0.000 0.287 143 V C 0.388 176.495 176.094 0.022 0.000 1.051 143 V CA -0.038 62.255 62.300 -0.012 0.000 1.010 143 V CB 1.503 33.306 31.823 -0.033 0.000 0.988 143 V HN 0.797 nan 8.190 nan 0.000 0.478 144 S N 2.070 117.785 115.700 0.025 0.000 2.594 144 S HA 0.304 4.774 4.470 0.000 0.000 0.296 144 S C 0.900 175.521 174.600 0.034 0.000 1.124 144 S CA 0.035 58.260 58.200 0.041 0.000 1.011 144 S CB 1.807 65.033 63.200 0.043 0.000 1.016 144 S HN 1.029 nan 8.310 nan 0.000 0.485 145 T N 1.878 116.457 114.554 0.043 0.000 3.051 145 T HA 0.420 4.770 4.350 0.000 0.000 0.269 145 T C 1.306 176.032 174.700 0.044 0.000 1.127 145 T CA 0.951 63.075 62.100 0.041 0.000 1.107 145 T CB -1.028 67.870 68.868 0.050 0.000 0.898 145 T HN 1.935 nan 8.240 nan 0.000 0.517 146 G N 0.755 109.585 108.800 0.050 0.000 2.660 146 G HA2 0.026 3.986 3.960 0.000 0.000 0.247 146 G HA3 0.026 3.986 3.960 0.000 0.000 0.247 146 G C -0.951 173.993 174.900 0.074 0.000 1.328 146 G CA -0.445 44.685 45.100 0.050 0.000 0.884 146 G HN 0.633 nan 8.290 nan 0.000 0.531 147 L N -0.545 120.722 121.223 0.074 0.000 2.399 147 L HA 0.775 5.115 4.340 0.000 0.000 0.266 147 L C 0.313 177.257 176.870 0.123 0.000 1.114 147 L CA -0.563 54.344 54.840 0.112 0.000 0.804 147 L CB 1.702 43.808 42.059 0.077 0.000 1.146 147 L HN 0.846 nan 8.230 nan 0.000 0.451 148 V N 4.867 124.877 119.914 0.159 0.000 2.525 148 V HA 0.469 4.589 4.120 0.000 0.000 0.299 148 V C -0.224 175.901 176.094 0.051 0.000 1.034 148 V CA -0.777 61.579 62.300 0.093 0.000 0.863 148 V CB 1.654 33.514 31.823 0.061 0.000 0.999 148 V HN 0.722 nan 8.190 nan 0.000 0.423 149 R N 3.741 124.213 120.500 -0.047 0.000 2.202 149 R HA 0.319 4.659 4.340 0.000 0.000 0.334 149 R C 0.781 176.946 176.300 -0.225 0.000 1.036 149 R CA -0.296 55.638 56.100 -0.276 0.000 0.878 149 R CB 0.522 30.658 30.300 -0.272 0.000 1.067 149 R HN 0.727 nan 8.270 nan 0.000 0.457 150 N N 2.856 121.397 118.700 -0.264 0.000 2.494 150 N HA -0.026 4.715 4.740 0.000 0.000 0.182 150 N C 0.969 176.394 175.510 -0.142 0.000 1.076 150 N CA 1.066 54.021 53.050 -0.158 0.000 0.908 150 N CB 0.630 39.042 38.487 -0.124 0.000 0.967 150 N HN 0.938 nan 8.380 nan 0.000 0.449 151 G N 1.747 110.425 108.800 -0.202 0.000 2.234 151 G HA2 -0.255 3.706 3.960 0.000 0.000 0.235 151 G HA3 -0.255 3.706 3.960 0.000 0.000 0.235 151 G C -0.133 174.695 174.900 -0.120 0.000 0.997 151 G CA 0.396 45.400 45.100 -0.159 0.000 0.623 151 G HN 0.543 nan 8.290 nan 0.000 0.514 152 D N -1.978 118.376 120.400 -0.077 0.000 3.008 152 D HA 0.405 5.045 4.640 0.000 0.000 0.312 152 D C 0.472 176.888 176.300 0.194 0.000 1.361 152 D CA -1.135 52.912 54.000 0.078 0.000 0.858 152 D CB -0.725 40.110 40.800 0.058 0.000 1.098 152 D HN 0.530 nan 8.370 nan 0.000 0.482 153 W N -0.413 120.812 121.300 -0.124 0.000 5.770 153 W HA -0.217 4.443 4.660 0.000 0.000 0.389 153 W C -0.052 176.459 176.519 -0.013 0.000 1.469 153 W CA 0.463 57.757 57.345 -0.085 0.000 0.975 153 W CB -2.278 27.062 29.460 -0.201 0.000 2.622 153 W HN 0.286 nan 8.180 nan 0.000 1.500 154 T N -0.333 114.198 114.554 -0.038 0.000 2.933 154 T HA 0.679 5.029 4.350 0.000 0.000 0.305 154 T C -0.367 174.110 174.700 -0.373 0.000 1.092 154 T CA -0.575 61.496 62.100 -0.049 0.000 1.008 154 T CB 0.999 69.864 68.868 -0.005 0.000 1.102 154 T HN -0.117 nan 8.240 nan 0.000 0.469 155 F N 1.696 121.390 119.950 -0.425 0.000 2.629 155 F HA 0.784 5.311 4.527 0.001 0.000 0.386 155 F C 0.218 175.663 175.800 -0.592 0.000 1.135 155 F CA -0.523 57.113 58.000 -0.605 0.000 1.116 155 F CB 1.362 39.803 39.000 -0.932 0.000 1.426 155 F HN 0.587 nan 8.300 nan 0.000 0.501 156 Q N -0.306 119.437 119.800 -0.096 0.000 2.766 156 Q HA 0.463 4.803 4.340 0.000 0.000 0.240 156 Q C -1.764 174.390 176.000 0.257 0.000 0.993 156 Q CA -0.846 55.072 55.803 0.192 0.000 1.006 156 Q CB 1.657 30.468 28.738 0.122 0.000 1.804 156 Q HN 0.656 nan 8.270 nan 0.000 0.464 157 T N 2.203 116.953 114.554 0.327 0.000 2.883 157 T HA 0.703 5.053 4.350 0.000 0.000 0.301 157 T C -1.639 173.153 174.700 0.153 0.000 1.158 157 T CA -0.650 61.577 62.100 0.212 0.000 1.007 157 T CB 1.366 70.361 68.868 0.212 0.000 1.186 157 T HN 0.560 nan 8.240 nan 0.000 0.499 158 L N 3.389 124.679 121.223 0.112 0.000 2.349 158 L HA 0.653 4.993 4.340 0.000 0.000 0.278 158 L C -0.869 176.052 176.870 0.084 0.000 0.996 158 L CA -1.170 53.725 54.840 0.093 0.000 0.825 158 L CB 2.096 44.207 42.059 0.086 0.000 1.243 158 L HN 0.385 nan 8.230 nan 0.000 0.412 159 V N 4.299 124.273 119.914 0.101 0.000 2.293 159 V HA 0.381 4.501 4.120 0.000 0.000 0.275 159 V C 0.360 176.652 176.094 0.329 0.000 1.021 159 V CA -0.356 62.047 62.300 0.172 0.000 0.815 159 V CB 1.241 33.145 31.823 0.134 0.000 1.025 159 V HN 0.714 nan 8.190 nan 0.000 0.448 160 M N 5.676 125.372 119.600 0.159 0.000 2.249 160 M HA 0.624 5.104 4.480 0.000 0.000 0.351 160 M C -0.782 175.423 176.300 -0.160 0.000 1.180 160 M CA -0.478 54.836 55.300 0.022 0.000 1.127 160 M CB 1.599 34.161 32.600 -0.064 0.000 1.546 160 M HN 0.466 nan 8.290 nan 0.000 0.461 161 L N 1.800 122.710 121.223 -0.520 0.000 2.388 161 L HA 0.579 4.919 4.340 0.000 0.000 0.264 161 L C -1.122 175.368 176.870 -0.634 0.000 0.998 161 L CA -0.133 54.221 54.840 -0.809 0.000 0.817 161 L CB 2.258 43.234 42.059 -1.806 0.000 1.338 161 L HN 0.785 nan 8.230 nan 0.000 0.414 162 E N 1.890 121.814 120.200 -0.461 0.000 2.210 162 E HA 0.717 5.067 4.350 0.000 0.000 0.266 162 E C -1.479 174.958 176.600 -0.271 0.000 0.883 162 E CA -0.261 55.936 56.400 -0.338 0.000 0.761 162 E CB 1.669 31.236 29.700 -0.221 0.000 1.156 162 E HN 0.852 nan 8.360 nan 0.000 0.412 163 T N -1.088 113.323 114.554 -0.237 0.000 2.645 163 T HA 0.330 4.680 4.350 0.000 0.000 0.300 163 T C -0.807 173.869 174.700 -0.040 0.000 1.210 163 T CA -0.642 61.390 62.100 -0.113 0.000 1.034 163 T CB 1.015 69.796 68.868 -0.144 0.000 1.537 163 T HN 0.123 nan 8.240 nan 0.000 0.492 164 V N 3.343 123.256 119.914 -0.003 0.000 2.250 164 V HA 0.361 4.481 4.120 0.000 0.000 0.268 164 V C -2.305 173.832 176.094 0.070 0.000 1.043 164 V CA -1.927 60.332 62.300 -0.067 0.000 0.814 164 V CB 0.882 32.622 31.823 -0.138 0.000 1.072 164 V HN 0.703 nan 8.190 nan 0.000 0.451 165 P HA -0.009 nan 4.420 nan 0.000 0.250 165 P C -0.208 177.219 177.300 0.211 0.000 1.198 165 P CA 0.346 63.635 63.100 0.316 0.000 1.118 165 P CB 0.208 32.157 31.700 0.415 0.000 1.208 166 Q N 1.631 121.539 119.800 0.181 0.000 2.259 166 Q HA 0.242 4.582 4.340 0.000 0.000 0.249 166 Q C 0.595 176.630 176.000 0.058 0.000 0.914 166 Q CA -0.581 55.274 55.803 0.087 0.000 0.904 166 Q CB 0.676 29.449 28.738 0.058 0.000 1.213 166 Q HN 0.445 nan 8.270 nan 0.000 0.428 167 S N 0.824 116.539 115.700 0.024 0.000 2.558 167 S HA 0.235 4.705 4.470 0.000 0.000 0.293 167 S C 1.149 175.732 174.600 -0.028 0.000 1.292 167 S CA 0.078 58.273 58.200 -0.009 0.000 1.063 167 S CB 0.509 63.703 63.200 -0.010 0.000 0.831 167 S HN 1.031 nan 8.310 nan 0.000 0.499 168 G N 1.439 110.206 108.800 -0.056 0.000 2.258 168 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 168 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 168 G C -0.102 174.743 174.900 -0.093 0.000 1.006 168 G CA 0.139 45.200 45.100 -0.066 0.000 0.620 168 G HN 0.874 nan 8.290 nan 0.000 0.511 169 E N 0.120 120.259 120.200 -0.101 0.000 2.442 169 E HA 0.413 4.763 4.350 0.000 0.000 0.262 169 E C 0.032 176.491 176.600 -0.234 0.000 1.004 169 E CA 0.671 56.947 56.400 -0.206 0.000 0.928 169 E CB 0.863 30.453 29.700 -0.185 0.000 0.937 169 E HN 0.442 nan 8.360 nan 0.000 0.446 170 V N 5.118 124.853 119.914 -0.298 0.000 2.445 170 V HA 0.194 4.314 4.120 0.000 0.000 0.283 170 V C -1.299 174.736 176.094 -0.098 0.000 1.014 170 V CA -0.813 61.412 62.300 -0.125 0.000 0.852 170 V CB 0.232 32.020 31.823 -0.058 0.000 1.021 170 V HN 0.561 nan 8.190 nan 0.000 0.435 171 Y N 2.040 122.545 120.300 0.343 0.000 2.327 171 Y HA 0.613 5.163 4.550 0.000 0.000 0.336 171 Y C 0.994 177.164 175.900 0.450 0.000 1.035 171 Y CA -0.197 58.174 58.100 0.453 0.000 1.165 171 Y CB 1.616 40.412 38.460 0.560 0.000 1.181 171 Y HN 0.532 nan 8.280 nan 0.000 0.494 172 T N 2.739 117.616 114.554 0.538 0.000 2.863 172 T HA 0.321 4.671 4.350 0.000 0.000 0.285 172 T C -1.072 173.780 174.700 0.254 0.000 1.009 172 T CA -0.621 61.665 62.100 0.311 0.000 0.989 172 T CB 1.236 70.179 68.868 0.125 0.000 1.004 172 T HN 0.738 nan 8.240 nan 0.000 0.455 173 c N 3.811 122.378 118.600 -0.056 0.000 2.303 173 c HA 0.550 5.120 4.570 0.000 0.000 0.326 173 c C -0.045 173.969 174.090 -0.126 0.000 1.285 173 c CA -0.428 55.710 56.329 -0.318 0.000 1.675 173 c CB 0.003 42.125 42.510 -0.646 0.000 2.289 173 c HN 0.877 nan 8.230 nan 0.000 0.512 174 Q N 5.589 125.380 119.800 -0.015 0.000 2.413 174 Q HA 0.444 4.784 4.340 0.000 0.000 0.258 174 Q C -1.382 174.598 176.000 -0.035 0.000 1.037 174 Q CA -0.179 55.617 55.803 -0.012 0.000 0.764 174 Q CB 1.407 30.181 28.738 0.060 0.000 1.217 174 Q HN 0.722 nan 8.270 nan 0.000 0.490 175 V N 3.741 123.602 119.914 -0.089 0.000 2.567 175 V HA 0.384 4.504 4.120 0.000 0.000 0.289 175 V C -0.261 175.793 176.094 -0.068 0.000 1.049 175 V CA -0.360 61.876 62.300 -0.106 0.000 0.969 175 V CB 1.665 33.387 31.823 -0.168 0.000 0.995 175 V HN 0.721 nan 8.190 nan 0.000 0.471 176 E N 3.289 123.458 120.200 -0.051 0.000 2.234 176 E HA 0.574 4.924 4.350 0.000 0.000 0.266 176 E C -1.102 175.508 176.600 0.016 0.000 0.877 176 E CA -0.601 55.789 56.400 -0.016 0.000 0.758 176 E CB 2.166 31.857 29.700 -0.014 0.000 1.170 176 E HN 0.736 nan 8.360 nan 0.000 0.415 177 H N 2.676 121.694 119.070 -0.086 0.000 3.046 177 H HA 0.192 4.748 4.556 0.000 0.000 0.363 177 H C -2.378 172.934 175.328 -0.027 0.000 1.203 177 H CA -1.982 54.020 56.048 -0.077 0.000 1.169 177 H CB 2.246 31.934 29.762 -0.124 0.000 1.851 177 H HN 0.214 nan 8.280 nan 0.000 0.546 178 P HA -0.156 nan 4.420 nan 0.000 0.217 178 P C 0.991 178.354 177.300 0.105 0.000 1.148 178 P CA 1.944 64.988 63.100 -0.093 0.000 0.828 178 P CB 0.141 31.715 31.700 -0.209 0.000 0.783 179 S N -1.902 114.011 115.700 0.355 0.000 2.710 179 S HA 0.156 4.626 4.470 0.000 0.000 0.224 179 S C 0.313 175.008 174.600 0.158 0.000 0.948 179 S CA -0.094 58.260 58.200 0.256 0.000 0.949 179 S CB -1.025 62.349 63.200 0.291 0.000 0.778 179 S HN 0.005 nan 8.310 nan 0.000 0.498 180 L N 1.558 122.861 121.223 0.133 0.000 2.409 180 L HA 0.397 4.737 4.340 0.000 0.000 0.272 180 L C 1.361 178.255 176.870 0.041 0.000 0.980 180 L CA -0.536 54.345 54.840 0.068 0.000 0.826 180 L CB 2.158 44.251 42.059 0.056 0.000 1.268 180 L HN 0.269 nan 8.230 nan 0.000 0.407 181 T N -2.431 112.138 114.554 0.026 0.000 2.851 181 T HA 0.052 4.402 4.350 0.000 0.000 0.262 181 T C 0.356 175.060 174.700 0.006 0.000 1.043 181 T CA 0.574 62.683 62.100 0.015 0.000 1.140 181 T CB 0.106 68.980 68.868 0.011 0.000 0.872 181 T HN 0.425 nan 8.240 nan 0.000 0.446 182 D N 2.393 122.794 120.400 0.002 0.000 2.646 182 D HA 0.390 5.030 4.640 0.000 0.000 0.245 182 D C -2.723 173.569 176.300 -0.013 0.000 1.099 182 D CA -1.799 52.196 54.000 -0.008 0.000 0.849 182 D CB 1.832 42.625 40.800 -0.013 0.000 1.448 182 D HN 0.176 nan 8.370 nan 0.000 0.489 183 P HA -0.013 nan 4.420 nan 0.000 0.262 183 P C -0.065 177.208 177.300 -0.045 0.000 1.182 183 P CA -0.155 62.926 63.100 -0.031 0.000 0.761 183 P CB 0.673 32.352 31.700 -0.035 0.000 0.795 184 V N 3.994 123.877 119.914 -0.051 0.000 2.649 184 V HA 0.327 4.447 4.120 0.000 0.000 0.292 184 V C 1.001 177.053 176.094 -0.071 0.000 1.055 184 V CA 0.339 62.605 62.300 -0.057 0.000 1.023 184 V CB 0.964 32.749 31.823 -0.063 0.000 0.992 184 V HN 0.866 nan 8.190 nan 0.000 0.480 185 T N 1.735 116.250 114.554 -0.065 0.000 2.921 185 T HA 0.743 5.093 4.350 0.000 0.000 0.297 185 T C -1.059 173.615 174.700 -0.042 0.000 1.013 185 T CA -0.651 61.405 62.100 -0.073 0.000 0.990 185 T CB 1.562 70.372 68.868 -0.097 0.000 1.023 185 T HN 0.300 nan 8.240 nan 0.000 0.447 186 V N 2.914 122.808 119.914 -0.032 0.000 2.680 186 V HA 0.578 4.698 4.120 0.000 0.000 0.309 186 V C -0.204 175.936 176.094 0.077 0.000 1.052 186 V CA -0.824 61.487 62.300 0.019 0.000 0.908 186 V CB 1.848 33.680 31.823 0.016 0.000 1.001 186 V HN 0.983 nan 8.190 nan 0.000 0.431 187 E N 2.143 122.418 120.200 0.125 0.000 2.235 187 E HA 0.515 4.865 4.350 0.000 0.000 0.265 187 E C -1.625 175.168 176.600 0.323 0.000 0.940 187 E CA -0.685 55.834 56.400 0.198 0.000 0.819 187 E CB 3.069 32.837 29.700 0.113 0.000 1.206 187 E HN 0.640 nan 8.360 nan 0.000 0.409 188 W N 1.981 123.388 121.300 0.177 0.000 3.274 188 W HA 0.374 5.034 4.660 0.000 0.000 0.327 188 W C -0.832 175.804 176.519 0.194 0.000 1.172 188 W CA -0.371 57.091 57.345 0.193 0.000 1.217 188 W CB 1.052 30.664 29.460 0.254 0.000 1.376 188 W HN 0.543 nan 8.180 nan 0.000 0.507 189 K N 0.000 119.765 120.400 -1.058 0.000 2.780 189 K HA 0.000 4.320 4.320 0.000 0.000 0.191 189 K CA 0.000 55.667 56.287 -1.032 0.000 0.838 189 K CB 0.000 31.608 32.500 -1.487 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543