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 2oje_1_F DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 D N 1.397 121.792 120.400 -0.008 0.000 2.316 2 D HA 0.509 5.150 4.640 0.001 0.000 0.245 2 D C 0.846 177.137 176.300 -0.016 0.000 1.171 2 D CA 0.321 54.315 54.000 -0.010 0.000 0.856 2 D CB 1.663 42.457 40.800 -0.010 0.000 1.090 2 D HN 0.082 nan 8.370 nan 0.000 0.476 3 T N 3.131 117.677 114.554 -0.013 0.000 3.105 3 T HA 0.147 4.498 4.350 0.001 0.000 0.253 3 T C 0.695 175.381 174.700 -0.024 0.000 1.047 3 T CA -0.242 61.847 62.100 -0.018 0.000 0.944 3 T CB 0.027 68.889 68.868 -0.010 0.000 1.016 3 T HN 0.237 nan 8.240 nan 0.000 0.544 4 R N 2.833 123.318 120.500 -0.024 0.000 2.543 4 R HA 0.331 4.671 4.340 0.001 0.000 0.277 4 R C -2.290 173.962 176.300 -0.080 0.000 1.074 4 R CA -1.483 54.600 56.100 -0.029 0.000 1.076 4 R CB 0.263 30.558 30.300 -0.008 0.000 0.993 4 R HN 0.341 nan 8.270 nan 0.000 0.459 5 P HA 0.114 nan 4.420 nan 0.000 0.275 5 P C -0.871 176.142 177.300 -0.479 0.000 1.228 5 P CA -0.119 62.818 63.100 -0.272 0.000 0.786 5 P CB 0.889 32.447 31.700 -0.236 0.000 0.927 6 R N 1.915 122.072 120.500 -0.570 0.000 2.732 6 R HA 0.629 4.969 4.340 0.001 0.000 0.278 6 R C -0.521 175.264 176.300 -0.858 0.000 0.976 6 R CA -0.632 55.150 56.100 -0.530 0.000 0.963 6 R CB 0.710 30.867 30.300 -0.238 0.000 1.150 6 R HN 0.422 nan 8.270 nan 0.000 0.478 7 F N 1.196 121.159 119.950 0.021 0.000 2.539 7 F HA 0.419 4.946 4.527 0.001 0.000 0.318 7 F C -0.266 175.558 175.800 0.040 0.000 1.135 7 F CA -0.965 57.047 58.000 0.021 0.000 0.915 7 F CB 1.530 40.612 39.000 0.137 0.000 1.176 7 F HN 0.168 nan 8.300 nan 0.000 0.440 8 L N 4.197 125.476 121.223 0.094 0.000 2.346 8 L HA 0.557 4.898 4.340 0.001 0.000 0.276 8 L C -1.612 175.436 176.870 0.297 0.000 1.006 8 L CA -0.648 54.271 54.840 0.132 0.000 0.817 8 L CB 1.863 43.927 42.059 0.007 0.000 1.272 8 L HN 0.770 nan 8.230 nan 0.000 0.421 9 W N 6.939 128.309 121.300 0.117 0.000 2.554 9 W HA 0.478 5.139 4.660 0.001 0.000 0.324 9 W C -1.581 175.006 176.519 0.112 0.000 1.018 9 W CA -0.552 56.889 57.345 0.160 0.000 1.243 9 W CB 1.696 31.265 29.460 0.183 0.000 1.345 9 W HN 0.570 nan 8.180 nan 0.000 0.441 10 Q N 4.395 123.880 119.800 -0.525 0.000 2.345 10 Q HA 0.580 4.920 4.340 0.001 0.000 0.268 10 Q C -1.564 174.014 176.000 -0.704 0.000 1.054 10 Q CA -1.187 54.345 55.803 -0.451 0.000 0.835 10 Q CB 3.478 32.073 28.738 -0.238 0.000 1.339 10 Q HN 0.438 nan 8.270 nan 0.000 0.447 11 L N 1.680 122.662 121.223 -0.401 0.000 2.438 11 L HA 0.496 4.836 4.340 0.001 0.000 0.270 11 L C -1.771 174.979 176.870 -0.201 0.000 0.972 11 L CA -0.134 54.501 54.840 -0.341 0.000 0.831 11 L CB 1.746 43.708 42.059 -0.163 0.000 1.273 11 L HN 0.468 nan 8.230 nan 0.000 0.405 12 K N 5.014 125.231 120.400 -0.304 0.000 2.443 12 K HA 0.566 4.886 4.320 0.001 0.000 0.252 12 K C -1.692 174.705 176.600 -0.339 0.000 0.933 12 K CA -0.357 55.832 56.287 -0.164 0.000 0.792 12 K CB 2.090 34.541 32.500 -0.082 0.000 1.185 12 K HN 0.314 nan 8.250 nan 0.000 0.425 13 F N 1.968 121.960 119.950 0.070 0.000 2.382 13 F HA 0.265 4.792 4.527 0.001 0.000 0.361 13 F C 0.107 175.991 175.800 0.140 0.000 1.109 13 F CA -0.678 57.393 58.000 0.118 0.000 1.031 13 F CB 1.390 40.468 39.000 0.131 0.000 1.234 13 F HN 0.330 nan 8.300 nan 0.000 0.445 14 E N 2.495 122.805 120.200 0.183 0.000 2.174 14 E HA 0.421 4.771 4.350 0.001 0.000 0.282 14 E C -1.113 175.442 176.600 -0.075 0.000 0.992 14 E CA -0.573 55.834 56.400 0.012 0.000 0.803 14 E CB 1.366 31.058 29.700 -0.012 0.000 1.090 14 E HN 0.470 nan 8.360 nan 0.000 0.396 15 c N 4.031 122.516 118.600 -0.191 0.000 2.281 15 c HA 0.308 4.879 4.570 0.001 0.000 0.323 15 c C -0.343 173.417 174.090 -0.550 0.000 1.270 15 c CA -0.733 55.430 56.329 -0.276 0.000 1.559 15 c CB -0.410 42.034 42.510 -0.109 0.000 2.239 15 c HN 0.680 nan 8.230 nan 0.000 0.488 16 H N 2.823 121.687 119.070 -0.344 0.000 2.476 16 H HA 0.447 5.003 4.556 0.001 0.000 0.328 16 H C -0.866 174.106 175.328 -0.593 0.000 1.073 16 H CA -0.037 55.817 56.048 -0.323 0.000 1.229 16 H CB 1.095 30.805 29.762 -0.086 0.000 1.432 16 H HN 0.509 nan 8.280 nan 0.000 0.477 17 F N 2.910 122.721 119.950 -0.232 0.000 2.495 17 F HA 0.398 4.925 4.527 0.001 0.000 0.327 17 F C -0.436 175.074 175.800 -0.483 0.000 1.103 17 F CA -0.786 57.104 58.000 -0.183 0.000 0.949 17 F CB 1.220 40.194 39.000 -0.043 0.000 1.142 17 F HN 0.292 nan 8.300 nan 0.000 0.457 18 F N 0.999 121.051 119.950 0.170 0.000 2.547 18 F HA 0.331 4.858 4.527 0.001 0.000 0.316 18 F C 0.227 176.070 175.800 0.071 0.000 1.121 18 F CA -1.609 56.452 58.000 0.102 0.000 0.911 18 F CB 1.533 40.565 39.000 0.052 0.000 1.179 18 F HN 0.630 nan 8.300 nan 0.000 0.443 19 N N 2.599 121.423 118.700 0.206 0.000 2.614 19 N HA -0.202 4.538 4.740 0.001 0.000 0.276 19 N C 0.670 176.230 175.510 0.084 0.000 1.119 19 N CA 0.653 53.776 53.050 0.123 0.000 0.742 19 N CB -0.489 38.063 38.487 0.108 0.000 0.900 19 N HN 1.276 nan 8.380 nan 0.000 0.549 20 G N 1.350 110.188 108.800 0.064 0.000 2.557 20 G HA2 -0.395 3.565 3.960 0.001 0.000 0.292 20 G HA3 -0.395 3.565 3.960 0.001 0.000 0.292 20 G C 0.386 175.199 174.900 -0.144 0.000 1.162 20 G CA 1.368 46.459 45.100 -0.016 0.000 0.964 20 G HN 1.291 nan 8.290 nan 0.000 0.541 21 T N -1.818 112.640 114.554 -0.160 0.000 3.339 21 T HA 0.573 4.924 4.350 0.001 0.000 0.292 21 T C 1.178 175.895 174.700 0.027 0.000 1.012 21 T CA 1.134 63.180 62.100 -0.090 0.000 0.937 21 T CB 1.144 69.866 68.868 -0.243 0.000 1.164 21 T HN 0.775 nan 8.240 nan 0.000 0.509 22 E N 1.641 121.870 120.200 0.048 0.000 2.038 22 E HA -0.128 4.222 4.350 0.001 0.000 0.195 22 E C 0.850 177.491 176.600 0.067 0.000 1.000 22 E CA 0.661 57.091 56.400 0.051 0.000 0.803 22 E CB 0.260 29.993 29.700 0.056 0.000 0.750 22 E HN 0.236 nan 8.360 nan 0.000 0.448 23 R N 0.587 121.165 120.500 0.130 0.000 2.439 23 R HA 0.377 4.718 4.340 0.001 0.000 0.310 23 R C -1.666 174.784 176.300 0.249 0.000 0.955 23 R CA -0.482 55.685 56.100 0.111 0.000 0.853 23 R CB 1.731 32.020 30.300 -0.017 0.000 1.171 23 R HN 0.007 nan 8.270 nan 0.000 0.449 24 V N 4.541 124.522 119.914 0.112 0.000 2.735 24 V HA 0.581 4.701 4.120 0.001 0.000 0.310 24 V C -0.313 175.810 176.094 0.048 0.000 1.061 24 V CA -0.923 61.390 62.300 0.022 0.000 0.913 24 V CB 2.316 34.071 31.823 -0.114 0.000 1.005 24 V HN 0.661 nan 8.190 nan 0.000 0.428 25 R N 3.321 123.871 120.500 0.083 0.000 2.538 25 R HA 0.678 5.019 4.340 0.001 0.000 0.292 25 R C -2.069 174.320 176.300 0.148 0.000 1.008 25 R CA -0.683 55.493 56.100 0.127 0.000 0.896 25 R CB 1.752 32.165 30.300 0.189 0.000 1.187 25 R HN 0.600 nan 8.270 nan 0.000 0.440 26 L N 4.887 126.205 121.223 0.158 0.000 2.295 26 L HA 0.481 4.821 4.340 0.001 0.000 0.285 26 L C -1.535 175.483 176.870 0.248 0.000 1.035 26 L CA -0.579 54.392 54.840 0.218 0.000 0.806 26 L CB 1.587 43.810 42.059 0.273 0.000 1.214 26 L HN 0.542 nan 8.230 nan 0.000 0.426 27 L N 5.357 126.730 121.223 0.249 0.000 2.377 27 L HA 0.434 4.774 4.340 0.001 0.000 0.270 27 L C -0.571 176.379 176.870 0.132 0.000 0.991 27 L CA -0.140 54.818 54.840 0.198 0.000 0.851 27 L CB 1.403 43.596 42.059 0.222 0.000 1.218 27 L HN 0.765 nan 8.230 nan 0.000 0.420 28 E N 5.572 125.845 120.200 0.121 0.000 2.109 28 E HA 0.438 4.788 4.350 0.001 0.000 0.278 28 E C -0.911 175.646 176.600 -0.071 0.000 0.954 28 E CA -0.534 55.801 56.400 -0.109 0.000 0.779 28 E CB 0.845 30.527 29.700 -0.030 0.000 1.093 28 E HN 0.504 nan 8.360 nan 0.000 0.401 29 R N 3.262 123.646 120.500 -0.192 0.000 2.621 29 R HA 0.494 4.835 4.340 0.001 0.000 0.292 29 R C -1.034 175.162 176.300 -0.173 0.000 0.969 29 R CA -0.827 55.219 56.100 -0.090 0.000 0.887 29 R CB 1.677 31.947 30.300 -0.049 0.000 1.180 29 R HN 0.449 nan 8.270 nan 0.000 0.450 30 C N 3.309 122.560 119.300 -0.082 0.000 2.303 30 C HA 0.587 5.048 4.460 0.001 0.000 0.326 30 C C -0.205 174.641 174.990 -0.239 0.000 1.285 30 C CA -0.680 58.195 59.018 -0.237 0.000 1.675 30 C CB -0.176 27.613 27.740 0.081 0.000 2.289 30 C HN 0.625 nan 8.230 nan 0.000 0.512 31 I N 3.410 123.704 120.570 -0.461 0.000 2.436 31 I HA 0.300 4.471 4.170 0.001 0.000 0.289 31 I C -0.522 175.563 176.117 -0.054 0.000 1.010 31 I CA -0.412 60.781 61.300 -0.180 0.000 1.098 31 I CB 0.793 38.713 38.000 -0.135 0.000 1.266 31 I HN 0.595 nan 8.210 nan 0.000 0.434 32 Y N 7.535 127.909 120.300 0.123 0.000 2.328 32 Y HA 0.406 4.956 4.550 0.001 0.000 0.337 32 Y C 1.013 177.023 175.900 0.184 0.000 1.008 32 Y CA -0.175 58.119 58.100 0.322 0.000 1.129 32 Y CB 0.443 39.128 38.460 0.375 0.000 1.185 32 Y HN 0.758 nan 8.280 nan 0.000 0.476 33 N N 2.750 121.247 118.700 -0.338 0.000 2.635 33 N HA -0.389 4.352 4.740 0.001 0.000 0.174 33 N C 0.437 175.878 175.510 -0.114 0.000 0.435 33 N CA 2.227 55.092 53.050 -0.308 0.000 1.657 33 N CB -0.869 37.352 38.487 -0.443 0.000 1.371 33 N HN 0.842 nan 8.380 nan 0.000 0.396 34 Q N 1.602 121.362 119.800 -0.067 0.000 2.084 34 Q HA 0.273 4.613 4.340 0.001 0.000 0.230 34 Q C -1.288 174.719 176.000 0.011 0.000 0.806 34 Q CA 0.088 55.876 55.803 -0.026 0.000 1.083 34 Q CB 0.564 29.286 28.738 -0.027 0.000 1.208 34 Q HN 0.399 nan 8.270 nan 0.000 0.462 35 E N 0.988 121.216 120.200 0.047 0.000 2.246 35 E HA 0.162 4.512 4.350 0.001 0.000 0.266 35 E C -1.431 175.226 176.600 0.095 0.000 0.880 35 E CA -0.456 55.990 56.400 0.076 0.000 0.762 35 E CB 2.153 31.917 29.700 0.106 0.000 1.180 35 E HN 0.205 nan 8.360 nan 0.000 0.416 36 E N 1.385 121.624 120.200 0.064 0.000 2.376 36 E HA 0.021 4.372 4.350 0.001 0.000 0.266 36 E C 0.388 177.048 176.600 0.101 0.000 1.009 36 E CA 0.282 56.719 56.400 0.061 0.000 0.902 36 E CB 0.655 30.381 29.700 0.043 0.000 0.972 36 E HN 0.582 nan 8.360 nan 0.000 0.439 37 S N 2.781 118.560 115.700 0.131 0.000 2.691 37 S HA 0.160 4.630 4.470 0.001 0.000 0.241 37 S C 0.383 175.070 174.600 0.145 0.000 1.077 37 S CA -0.166 58.124 58.200 0.150 0.000 0.900 37 S CB 0.486 63.811 63.200 0.209 0.000 0.805 37 S HN 0.268 nan 8.310 nan 0.000 0.529 38 V N 2.007 122.035 119.914 0.191 0.000 3.130 38 V HA 0.837 4.957 4.120 0.001 0.000 0.310 38 V C -0.789 175.475 176.094 0.283 0.000 1.158 38 V CA -1.161 61.288 62.300 0.247 0.000 1.029 38 V CB 1.908 33.920 31.823 0.315 0.000 1.057 38 V HN 0.847 nan 8.190 nan 0.000 0.436 39 R N 1.000 121.719 120.500 0.365 0.000 2.728 39 R HA 0.671 5.012 4.340 0.001 0.000 0.274 39 R C -2.241 174.298 176.300 0.397 0.000 1.032 39 R CA -0.712 55.584 56.100 0.326 0.000 0.866 39 R CB 1.485 31.880 30.300 0.159 0.000 1.263 39 R HN 0.597 nan 8.270 nan 0.000 0.475 40 F N 1.941 121.946 119.950 0.091 0.000 2.460 40 F HA 0.433 4.961 4.527 0.001 0.000 0.341 40 F C -1.200 174.554 175.800 -0.077 0.000 1.130 40 F CA -0.686 57.222 58.000 -0.154 0.000 0.962 40 F CB 1.813 40.530 39.000 -0.472 0.000 1.171 40 F HN 0.629 nan 8.300 nan 0.000 0.436 41 D N 3.563 123.631 120.400 -0.552 0.000 2.349 41 D HA 0.130 4.771 4.640 0.001 0.000 0.232 41 D C 0.990 176.920 176.300 -0.617 0.000 1.071 41 D CA 0.112 53.899 54.000 -0.355 0.000 0.832 41 D CB 2.035 42.705 40.800 -0.217 0.000 1.086 41 D HN 0.648 nan 8.370 nan 0.000 0.504 42 S N 2.908 118.442 115.700 -0.277 0.000 2.402 42 S HA -0.209 4.261 4.470 0.001 0.000 0.233 42 S C 1.076 175.573 174.600 -0.172 0.000 1.030 42 S CA 0.971 59.087 58.200 -0.141 0.000 1.003 42 S CB 0.027 63.292 63.200 0.109 0.000 0.813 42 S HN 0.460 nan 8.310 nan 0.000 0.477 43 D N 0.731 121.039 120.400 -0.153 0.000 2.312 43 D HA 0.073 4.713 4.640 0.001 0.000 0.211 43 D C 1.796 178.003 176.300 -0.156 0.000 0.964 43 D CA 0.553 54.477 54.000 -0.126 0.000 0.877 43 D CB 0.082 40.820 40.800 -0.104 0.000 0.924 43 D HN 0.420 nan 8.370 nan 0.000 0.515 44 V N -0.754 119.013 119.914 -0.245 0.000 2.672 44 V HA 0.206 4.326 4.120 0.001 0.000 0.242 44 V C 1.867 177.807 176.094 -0.258 0.000 1.059 44 V CA 1.118 63.278 62.300 -0.234 0.000 1.081 44 V CB 0.301 31.971 31.823 -0.253 0.000 0.752 44 V HN 0.316 nan 8.190 nan 0.000 0.472 45 G N 1.122 109.654 108.800 -0.446 0.000 2.176 45 G HA2 -0.195 3.765 3.960 0.001 0.000 0.232 45 G HA3 -0.195 3.765 3.960 0.001 0.000 0.232 45 G C 0.068 174.842 174.900 -0.209 0.000 0.986 45 G CA 0.352 45.283 45.100 -0.282 0.000 0.643 45 G HN 0.745 nan 8.290 nan 0.000 0.522 46 E N -1.308 118.633 120.200 -0.431 0.000 2.409 46 E HA 0.536 4.887 4.350 0.001 0.000 0.280 46 E C -0.916 175.614 176.600 -0.116 0.000 1.079 46 E CA -1.401 54.944 56.400 -0.092 0.000 0.840 46 E CB 0.547 30.292 29.700 0.074 0.000 1.309 46 E HN 0.134 nan 8.360 nan 0.000 0.447 47 Y N 0.823 121.321 120.300 0.329 0.000 2.597 47 Y HA 0.249 4.799 4.550 0.001 0.000 0.336 47 Y C 0.441 176.438 175.900 0.163 0.000 1.216 47 Y CA 0.189 58.476 58.100 0.311 0.000 1.463 47 Y CB 0.572 39.310 38.460 0.464 0.000 1.303 47 Y HN 0.205 nan 8.280 nan 0.000 0.576 48 R N 1.599 122.274 120.500 0.292 0.000 2.533 48 R HA 0.583 4.924 4.340 0.001 0.000 0.288 48 R C -0.741 175.657 176.300 0.162 0.000 1.039 48 R CA -1.235 54.963 56.100 0.163 0.000 0.909 48 R CB 1.646 31.990 30.300 0.074 0.000 1.195 48 R HN 0.745 nan 8.270 nan 0.000 0.438 49 A N 1.761 124.650 122.820 0.116 0.000 2.425 49 A HA 0.326 4.646 4.320 0.001 0.000 0.242 49 A C 0.874 178.506 177.584 0.080 0.000 1.077 49 A CA -0.209 51.884 52.037 0.093 0.000 0.781 49 A CB 0.504 19.535 19.000 0.052 0.000 1.020 49 A HN 0.469 nan 8.150 nan 0.000 0.494 50 V N 0.737 120.699 119.914 0.080 0.000 3.151 50 V HA 0.102 4.222 4.120 0.001 0.000 0.241 50 V C 1.192 177.320 176.094 0.056 0.000 1.173 50 V CA 1.691 64.030 62.300 0.066 0.000 1.154 50 V CB -0.067 31.799 31.823 0.073 0.000 0.898 50 V HN 1.100 nan 8.190 nan 0.000 0.473 51 T N -4.022 110.569 114.554 0.061 0.000 2.907 51 T HA 0.402 4.753 4.350 0.001 0.000 0.290 51 T C 0.674 175.397 174.700 0.038 0.000 1.066 51 T CA -0.502 61.630 62.100 0.052 0.000 1.012 51 T CB 2.224 71.132 68.868 0.067 0.000 1.184 51 T HN -0.087 nan 8.240 nan 0.000 0.522 52 E N 0.345 120.561 120.200 0.027 0.000 2.097 52 E HA -0.076 4.275 4.350 0.001 0.000 0.196 52 E C 1.984 178.582 176.600 -0.003 0.000 1.000 52 E CA 1.174 57.580 56.400 0.010 0.000 0.804 52 E CB -0.567 29.136 29.700 0.005 0.000 0.740 52 E HN 0.634 nan 8.360 nan 0.000 0.454 53 L N 0.008 121.233 121.223 0.002 0.000 2.447 53 L HA -0.127 4.213 4.340 0.001 0.000 0.225 53 L C 2.197 179.052 176.870 -0.025 0.000 1.148 53 L CA 0.942 55.768 54.840 -0.023 0.000 0.808 53 L CB -0.458 41.591 42.059 -0.018 0.000 0.928 53 L HN 0.168 nan 8.230 nan 0.000 0.448 54 G N -0.939 107.865 108.800 0.006 0.000 2.426 54 G HA2 -0.133 3.827 3.960 0.001 0.000 0.214 54 G HA3 -0.133 3.827 3.960 0.001 0.000 0.214 54 G C 1.569 176.437 174.900 -0.054 0.000 1.156 54 G CA -0.179 44.922 45.100 0.002 0.000 0.802 54 G HN 0.105 nan 8.290 nan 0.000 0.534 55 R N 1.377 121.856 120.500 -0.034 0.000 2.196 55 R HA -0.186 4.154 4.340 0.001 0.000 0.244 55 R C 0.311 176.557 176.300 -0.090 0.000 1.121 55 R CA 2.153 58.228 56.100 -0.042 0.000 0.930 55 R CB -2.120 28.163 30.300 -0.029 0.000 0.890 55 R HN 0.299 nan 8.270 nan 0.000 0.435 56 P HA -0.135 nan 4.420 nan 0.000 0.216 56 P C 0.785 177.931 177.300 -0.257 0.000 1.157 56 P CA 1.564 64.568 63.100 -0.160 0.000 0.880 56 P CB -0.154 31.441 31.700 -0.175 0.000 0.791 57 D N -0.780 119.377 120.400 -0.405 0.000 2.097 57 D HA -0.106 4.535 4.640 0.001 0.000 0.197 57 D C 2.027 177.817 176.300 -0.849 0.000 0.984 57 D CA 1.566 55.027 54.000 -0.898 0.000 0.826 57 D CB -0.905 39.255 40.800 -1.067 0.000 0.973 57 D HN 0.084 nan 8.370 nan 0.000 0.460 58 A N 1.059 123.679 122.820 -0.333 0.000 1.902 58 A HA -0.229 4.092 4.320 0.001 0.000 0.217 58 A C 2.148 179.755 177.584 0.038 0.000 1.181 58 A CA 1.823 53.863 52.037 0.005 0.000 0.623 58 A CB -0.624 18.446 19.000 0.117 0.000 0.818 58 A HN 0.246 nan 8.150 nan 0.000 0.443 59 E N -1.616 118.569 120.200 -0.024 0.000 2.031 59 E HA -0.239 4.111 4.350 0.001 0.000 0.193 59 E C 1.907 178.538 176.600 0.051 0.000 0.994 59 E CA 1.536 57.951 56.400 0.025 0.000 0.800 59 E CB -0.351 29.352 29.700 0.005 0.000 0.752 59 E HN 0.670 nan 8.360 nan 0.000 0.447 60 Y N 0.210 120.410 120.300 -0.166 0.000 2.114 60 Y HA -0.255 4.295 4.550 0.001 0.000 0.284 60 Y C 1.856 177.769 175.900 0.022 0.000 1.143 60 Y CA 1.797 59.815 58.100 -0.137 0.000 1.135 60 Y CB -0.618 37.673 38.460 -0.282 0.000 0.980 60 Y HN 0.221 nan 8.280 nan 0.000 0.499 61 W N 0.864 122.018 121.300 -0.243 0.000 2.355 61 W HA -0.204 4.457 4.660 0.001 0.000 0.309 61 W C 2.174 178.663 176.519 -0.051 0.000 1.206 61 W CA 1.334 58.499 57.345 -0.300 0.000 1.284 61 W CB -1.574 27.629 29.460 -0.429 0.000 1.145 61 W HN 0.178 nan 8.180 nan 0.000 0.502 62 N N 0.378 119.280 118.700 0.336 0.000 2.334 62 N HA -0.150 4.591 4.740 0.001 0.000 0.187 62 N C 1.657 177.251 175.510 0.140 0.000 1.016 62 N CA 1.855 55.072 53.050 0.279 0.000 0.879 62 N CB -0.713 37.923 38.487 0.248 0.000 0.965 62 N HN 0.174 nan 8.380 nan 0.000 0.438 63 S N -0.896 114.846 115.700 0.071 0.000 2.603 63 S HA 0.090 4.560 4.470 0.001 0.000 0.220 63 S C 0.711 175.317 174.600 0.010 0.000 0.967 63 S CA 0.023 58.246 58.200 0.039 0.000 0.920 63 S CB 0.219 63.444 63.200 0.041 0.000 0.773 63 S HN 0.001 nan 8.310 nan 0.000 0.529 64 Q N 2.046 121.843 119.800 -0.005 0.000 2.569 64 Q HA 0.397 4.737 4.340 0.001 0.000 0.226 64 Q C 0.944 176.957 176.000 0.022 0.000 1.136 64 Q CA -0.185 55.608 55.803 -0.017 0.000 0.947 64 Q CB 1.218 29.914 28.738 -0.070 0.000 1.218 64 Q HN 0.478 nan 8.270 nan 0.000 0.547 65 K N 2.141 122.557 120.400 0.026 0.000 2.059 65 K HA -0.265 4.055 4.320 0.001 0.000 0.212 65 K C 1.002 177.613 176.600 0.019 0.000 1.050 65 K CA 2.145 58.450 56.287 0.030 0.000 0.927 65 K CB 0.194 32.709 32.500 0.025 0.000 0.714 65 K HN 0.710 nan 8.250 nan 0.000 0.447 66 D N 1.115 121.519 120.400 0.007 0.000 2.123 66 D HA -0.231 4.410 4.640 0.001 0.000 0.196 66 D C 2.109 178.398 176.300 -0.018 0.000 0.992 66 D CA 1.095 55.092 54.000 -0.005 0.000 0.833 66 D CB -0.577 40.218 40.800 -0.008 0.000 0.954 66 D HN 0.283 nan 8.370 nan 0.000 0.455 67 L N 0.539 121.751 121.223 -0.019 0.000 2.017 67 L HA -0.051 4.289 4.340 0.001 0.000 0.208 67 L C 2.467 179.311 176.870 -0.044 0.000 1.073 67 L CA 1.339 56.155 54.840 -0.039 0.000 0.745 67 L CB -0.864 41.178 42.059 -0.029 0.000 0.894 67 L HN 0.035 nan 8.230 nan 0.000 0.432 68 L N -0.646 120.585 121.223 0.014 0.000 2.046 68 L HA -0.227 4.114 4.340 0.001 0.000 0.208 68 L C 2.543 179.412 176.870 -0.002 0.000 1.077 68 L CA 1.576 56.431 54.840 0.024 0.000 0.747 68 L CB -0.570 41.551 42.059 0.104 0.000 0.896 68 L HN 0.363 nan 8.230 nan 0.000 0.432 69 E N -0.659 119.543 120.200 0.003 0.000 2.110 69 E HA -0.257 4.093 4.350 0.001 0.000 0.193 69 E C 2.237 178.823 176.600 -0.024 0.000 0.988 69 E CA 0.864 57.266 56.400 0.004 0.000 0.804 69 E CB -0.008 29.694 29.700 0.004 0.000 0.745 69 E HN 0.340 nan 8.360 nan 0.000 0.458 70 Q N 0.810 120.576 119.800 -0.058 0.000 1.993 70 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 70 Q C 2.158 178.081 176.000 -0.129 0.000 0.984 70 Q CA 1.414 57.166 55.803 -0.085 0.000 0.837 70 Q CB -0.017 28.659 28.738 -0.104 0.000 0.902 70 Q HN 0.151 nan 8.270 nan 0.000 0.423 71 R N 0.329 120.683 120.500 -0.244 0.000 2.103 71 R HA -0.129 4.211 4.340 0.001 0.000 0.242 71 R C 2.331 178.521 176.300 -0.184 0.000 1.142 71 R CA 1.447 57.274 56.100 -0.455 0.000 0.960 71 R CB -0.590 29.025 30.300 -1.141 0.000 0.858 71 R HN 0.343 nan 8.270 nan 0.000 0.439 72 R N 0.019 120.514 120.500 -0.008 0.000 2.120 72 R HA -0.057 4.283 4.340 0.001 0.000 0.234 72 R C 2.046 178.396 176.300 0.085 0.000 1.123 72 R CA 1.403 57.589 56.100 0.143 0.000 0.975 72 R CB -0.198 30.178 30.300 0.127 0.000 0.866 72 R HN 0.198 nan 8.270 nan 0.000 0.446 73 A N 0.542 123.383 122.820 0.036 0.000 2.147 73 A HA 0.240 4.560 4.320 0.001 0.000 0.211 73 A C 2.187 179.805 177.584 0.056 0.000 1.160 73 A CA 0.661 52.721 52.037 0.039 0.000 0.781 73 A CB -0.076 18.935 19.000 0.018 0.000 0.842 73 A HN 0.302 nan 8.150 nan 0.000 0.475 74 A N -0.107 122.740 122.820 0.045 0.000 1.927 74 A HA -0.150 4.170 4.320 0.001 0.000 0.220 74 A C 2.115 179.809 177.584 0.184 0.000 1.185 74 A CA 1.899 53.993 52.037 0.095 0.000 0.639 74 A CB -1.093 17.924 19.000 0.027 0.000 0.820 74 A HN 0.471 nan 8.150 nan 0.000 0.451 75 V N 0.064 120.069 119.914 0.151 0.000 2.428 75 V HA -0.315 3.806 4.120 0.001 0.000 0.255 75 V C 2.042 178.212 176.094 0.126 0.000 1.080 75 V CA 2.610 64.990 62.300 0.133 0.000 1.083 75 V CB -0.507 31.375 31.823 0.098 0.000 0.665 75 V HN 0.593 nan 8.190 nan 0.000 0.461 76 D N -1.312 119.159 120.400 0.118 0.000 2.652 76 D HA -0.034 4.606 4.640 0.001 0.000 0.261 76 D C 2.279 178.659 176.300 0.133 0.000 1.024 76 D CA 1.645 55.712 54.000 0.112 0.000 0.958 76 D CB -0.366 40.480 40.800 0.076 0.000 1.113 76 D HN 0.581 nan 8.370 nan 0.000 0.471 77 T N -1.376 113.245 114.554 0.111 0.000 2.929 77 T HA -0.189 4.162 4.350 0.001 0.000 0.271 77 T C 1.823 176.633 174.700 0.183 0.000 1.085 77 T CA 0.964 63.118 62.100 0.090 0.000 1.125 77 T CB -0.178 68.713 68.868 0.038 0.000 0.874 77 T HN 0.126 nan 8.240 nan 0.000 0.494 78 Y N -0.101 120.251 120.300 0.087 0.000 2.687 78 Y HA 0.289 4.839 4.550 0.001 0.000 0.246 78 Y C 2.627 178.643 175.900 0.194 0.000 1.061 78 Y CA -0.377 57.793 58.100 0.117 0.000 1.400 78 Y CB -0.363 38.120 38.460 0.038 0.000 1.325 78 Y HN 0.218 nan 8.280 nan 0.000 0.498 79 c N 1.367 119.996 118.600 0.048 0.000 2.440 79 c HA -0.164 4.406 4.570 0.001 0.000 0.282 79 c C 2.684 176.955 174.090 0.302 0.000 1.223 79 c CA 1.942 58.307 56.329 0.061 0.000 1.744 79 c CB -1.194 41.347 42.510 0.051 0.000 2.061 79 c HN 0.583 nan 8.230 nan 0.000 0.456 80 R N -0.210 120.460 120.500 0.283 0.000 2.127 80 R HA -0.157 4.183 4.340 0.001 0.000 0.238 80 R C 2.082 178.499 176.300 0.194 0.000 1.134 80 R CA 1.883 58.135 56.100 0.252 0.000 0.975 80 R CB -0.653 29.745 30.300 0.163 0.000 0.865 80 R HN 0.805 nan 8.270 nan 0.000 0.447 81 H N 0.217 119.343 119.070 0.094 0.000 2.276 81 H HA 0.007 4.563 4.556 0.001 0.000 0.301 81 H C 1.536 176.887 175.328 0.037 0.000 1.073 81 H CA 2.187 58.272 56.048 0.061 0.000 1.311 81 H CB -0.209 29.588 29.762 0.058 0.000 1.379 81 H HN 0.195 nan 8.280 nan 0.000 0.494 82 N N -0.189 118.431 118.700 -0.133 0.000 2.149 82 N HA -0.210 4.530 4.740 0.001 0.000 0.188 82 N C 1.829 177.225 175.510 -0.190 0.000 1.019 82 N CA 1.374 54.285 53.050 -0.231 0.000 0.857 82 N CB -0.847 37.520 38.487 -0.201 0.000 0.997 82 N HN 0.455 nan 8.380 nan 0.000 0.426 83 Y N 1.579 121.730 120.300 -0.248 0.000 2.193 83 Y HA -0.166 4.384 4.550 0.001 0.000 0.285 83 Y C 2.341 178.040 175.900 -0.335 0.000 1.166 83 Y CA 1.870 59.726 58.100 -0.407 0.000 1.181 83 Y CB -0.677 37.397 38.460 -0.644 0.000 0.976 83 Y HN 0.033 nan 8.280 nan 0.000 0.520 84 G N -0.767 108.034 108.800 0.002 0.000 2.414 84 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 84 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 84 G C 1.773 176.565 174.900 -0.180 0.000 1.188 84 G CA 1.230 46.302 45.100 -0.047 0.000 0.783 84 G HN 0.335 nan 8.290 nan 0.000 0.537 85 V N 1.386 121.151 119.914 -0.248 0.000 2.277 85 V HA -0.180 3.941 4.120 0.001 0.000 0.253 85 V C 2.837 178.808 176.094 -0.206 0.000 1.067 85 V CA 2.282 64.461 62.300 -0.201 0.000 1.047 85 V CB -0.772 30.910 31.823 -0.234 0.000 0.649 85 V HN 0.485 nan 8.190 nan 0.000 0.447 86 G N -1.846 106.695 108.800 -0.431 0.000 3.088 86 G HA2 -0.023 3.937 3.960 0.001 0.000 0.217 86 G HA3 -0.023 3.937 3.960 0.001 0.000 0.217 86 G C 1.231 175.473 174.900 -1.096 0.000 1.159 86 G CA 0.507 44.997 45.100 -1.017 0.000 0.760 86 G HN 0.563 nan 8.290 nan 0.000 0.550 87 E N 1.751 121.557 120.200 -0.657 0.000 2.108 87 E HA -0.313 4.037 4.350 0.001 0.000 0.203 87 E C 2.650 179.010 176.600 -0.401 0.000 1.022 87 E CA 2.108 58.187 56.400 -0.535 0.000 0.823 87 E CB -0.154 29.354 29.700 -0.321 0.000 0.744 87 E HN 0.491 nan 8.360 nan 0.000 0.456 88 S N 0.129 115.657 115.700 -0.286 0.000 2.370 88 S HA -0.205 4.265 4.470 0.001 0.000 0.226 88 S C 1.750 176.316 174.600 -0.056 0.000 1.033 88 S CA 1.494 59.635 58.200 -0.098 0.000 1.011 88 S CB -0.797 62.429 63.200 0.043 0.000 0.852 88 S HN 0.513 nan 8.310 nan 0.000 0.457 89 F N 1.996 121.844 119.950 -0.170 0.000 2.695 89 F HA 0.449 4.976 4.527 0.001 0.000 0.303 89 F C 1.701 177.323 175.800 -0.297 0.000 1.091 89 F CA 0.037 57.896 58.000 -0.235 0.000 1.300 89 F CB -0.855 37.968 39.000 -0.295 0.000 1.071 89 F HN 0.371 nan 8.300 nan 0.000 0.578 90 T N -2.985 111.312 114.554 -0.427 0.000 3.518 90 T HA 0.121 4.471 4.350 0.001 0.000 0.211 90 T C 1.662 176.373 174.700 0.018 0.000 0.940 90 T CA 0.834 62.827 62.100 -0.178 0.000 1.307 90 T CB -0.856 67.863 68.868 -0.248 0.000 1.392 90 T HN -0.047 nan 8.240 nan 0.000 0.382 91 V N 2.628 122.448 119.914 -0.158 0.000 2.324 91 V HA -0.166 3.955 4.120 0.001 0.000 0.250 91 V C 2.859 178.956 176.094 0.004 0.000 1.060 91 V CA 1.976 64.220 62.300 -0.093 0.000 1.042 91 V CB -0.819 30.853 31.823 -0.251 0.000 0.650 91 V HN 0.551 nan 8.190 nan 0.000 0.450 92 Q N -0.423 119.357 119.800 -0.033 0.000 2.435 92 Q HA -0.011 4.329 4.340 0.001 0.000 0.207 92 Q C 1.381 177.430 176.000 0.083 0.000 0.956 92 Q CA -0.018 55.795 55.803 0.016 0.000 0.917 92 Q CB -0.303 28.426 28.738 -0.014 0.000 0.997 92 Q HN 0.575 nan 8.270 nan 0.000 0.497 93 R N 1.973 122.547 120.500 0.124 0.000 2.480 93 R HA -0.028 4.312 4.340 0.001 0.000 0.303 93 R C -0.647 175.857 176.300 0.341 0.000 0.985 93 R CA 0.517 56.722 56.100 0.175 0.000 1.051 93 R CB 0.368 30.718 30.300 0.083 0.000 0.935 93 R HN -0.195 nan 8.270 nan 0.000 0.410 94 R N 3.743 124.400 120.500 0.262 0.000 2.514 94 R HA 0.387 4.727 4.340 0.001 0.000 0.296 94 R C -1.600 174.862 176.300 0.270 0.000 1.012 94 R CA -0.871 55.415 56.100 0.310 0.000 0.897 94 R CB 1.978 32.400 30.300 0.203 0.000 1.184 94 R HN 0.349 nan 8.270 nan 0.000 0.440 95 V N 2.004 122.121 119.914 0.338 0.000 2.482 95 V HA 0.247 4.368 4.120 0.001 0.000 0.295 95 V C 0.249 176.436 176.094 0.155 0.000 1.026 95 V CA -0.952 61.483 62.300 0.225 0.000 0.856 95 V CB 2.077 34.038 31.823 0.231 0.000 1.001 95 V HN 0.649 nan 8.190 nan 0.000 0.424 96 E N 7.076 127.329 120.200 0.089 0.000 2.465 96 E HA 0.117 4.468 4.350 0.001 0.000 0.260 96 E C -2.104 174.495 176.600 -0.002 0.000 0.980 96 E CA -1.087 55.317 56.400 0.007 0.000 0.927 96 E CB 0.909 30.631 29.700 0.037 0.000 0.934 96 E HN 0.452 nan 8.360 nan 0.000 0.459 97 P HA 0.067 nan 4.420 nan 0.000 0.274 97 P C -0.970 176.363 177.300 0.054 0.000 1.231 97 P CA -0.202 62.924 63.100 0.043 0.000 0.790 97 P CB 0.750 32.366 31.700 -0.140 0.000 0.951 98 K N 2.125 122.588 120.400 0.105 0.000 2.389 98 K HA 0.336 4.656 4.320 0.001 0.000 0.261 98 K C -1.156 175.492 176.600 0.080 0.000 1.014 98 K CA -0.764 55.569 56.287 0.078 0.000 0.920 98 K CB 0.663 33.210 32.500 0.079 0.000 1.149 98 K HN 0.214 nan 8.250 nan 0.000 0.444 99 V N 3.690 123.635 119.914 0.052 0.000 2.427 99 V HA 0.464 4.585 4.120 0.001 0.000 0.286 99 V C 0.330 176.463 176.094 0.065 0.000 1.034 99 V CA -0.512 61.812 62.300 0.040 0.000 0.893 99 V CB 1.525 33.344 31.823 -0.007 0.000 0.982 99 V HN 0.908 nan 8.190 nan 0.000 0.452 100 T N 2.111 116.717 114.554 0.087 0.000 2.883 100 T HA 0.787 5.137 4.350 0.001 0.000 0.301 100 T C -1.296 173.485 174.700 0.136 0.000 1.158 100 T CA -0.651 61.534 62.100 0.141 0.000 1.007 100 T CB 1.980 70.963 68.868 0.192 0.000 1.186 100 T HN 0.306 nan 8.240 nan 0.000 0.499 101 V N 3.437 123.464 119.914 0.188 0.000 2.577 101 V HA 0.728 4.848 4.120 0.001 0.000 0.303 101 V C -1.316 174.863 176.094 0.142 0.000 1.042 101 V CA -0.922 61.443 62.300 0.109 0.000 0.872 101 V CB 1.115 33.077 31.823 0.231 0.000 0.998 101 V HN 1.049 nan 8.190 nan 0.000 0.423 102 Y N 4.409 124.665 120.300 -0.073 0.000 2.562 102 Y HA 0.883 5.433 4.550 0.001 0.000 0.345 102 Y C -2.962 172.715 175.900 -0.371 0.000 1.045 102 Y CA -2.949 55.045 58.100 -0.176 0.000 1.028 102 Y CB 1.729 40.177 38.460 -0.021 0.000 1.297 102 Y HN 0.425 nan 8.280 nan 0.000 0.463 103 P HA 0.377 nan 4.420 nan 0.000 0.277 103 P C -0.663 176.640 177.300 0.006 0.000 1.276 103 P CA -0.185 62.743 63.100 -0.286 0.000 0.788 103 P CB 1.824 33.414 31.700 -0.183 0.000 1.114 104 S N -1.567 114.122 115.700 -0.018 0.000 2.586 104 S HA 0.404 4.874 4.470 0.001 0.000 0.277 104 S C -1.816 172.801 174.600 0.028 0.000 1.131 104 S CA -0.756 57.472 58.200 0.047 0.000 0.848 104 S CB 0.651 63.884 63.200 0.056 0.000 1.091 104 S HN 0.226 nan 8.310 nan 0.000 0.453 105 K N 1.680 122.106 120.400 0.044 0.000 2.235 105 K HA 0.459 4.780 4.320 0.001 0.000 0.266 105 K C 0.899 177.504 176.600 0.008 0.000 0.980 105 K CA -0.412 55.893 56.287 0.030 0.000 0.849 105 K CB 1.401 33.926 32.500 0.041 0.000 1.098 105 K HN 0.562 nan 8.250 nan 0.000 0.445 106 T N 1.995 116.543 114.554 -0.010 0.000 2.929 106 T HA -0.088 4.263 4.350 0.001 0.000 0.271 106 T C -0.201 174.493 174.700 -0.011 0.000 1.085 106 T CA 1.559 63.650 62.100 -0.015 0.000 1.125 106 T CB 0.114 68.966 68.868 -0.026 0.000 0.874 106 T HN 0.579 nan 8.240 nan 0.000 0.494 107 Q N -0.582 119.211 119.800 -0.012 0.000 2.462 107 Q HA 0.304 4.645 4.340 0.001 0.000 0.285 107 Q C -2.234 173.757 176.000 -0.015 0.000 1.035 107 Q CA -1.872 53.923 55.803 -0.014 0.000 0.799 107 Q CB 2.011 30.736 28.738 -0.022 0.000 1.452 107 Q HN -0.137 nan 8.270 nan 0.000 0.404 108 P HA -0.154 nan 4.420 nan 0.000 0.225 108 P C 0.829 178.112 177.300 -0.027 0.000 1.148 108 P CA 1.255 64.348 63.100 -0.012 0.000 0.779 108 P CB 0.296 31.991 31.700 -0.009 0.000 0.780 109 L N -4.233 116.965 121.223 -0.042 0.000 2.425 109 L HA 0.278 4.618 4.340 0.001 0.000 0.215 109 L C 1.215 178.015 176.870 -0.116 0.000 1.065 109 L CA 0.028 54.826 54.840 -0.070 0.000 0.842 109 L CB -1.026 40.996 42.059 -0.062 0.000 1.033 109 L HN -0.249 nan 8.230 nan 0.000 0.474 110 Q N 1.069 120.816 119.800 -0.088 0.000 2.540 110 Q HA 0.063 4.404 4.340 0.001 0.000 0.256 110 Q C -0.098 175.831 176.000 -0.119 0.000 1.084 110 Q CA 0.379 56.121 55.803 -0.101 0.000 0.956 110 Q CB 0.483 29.193 28.738 -0.047 0.000 1.303 110 Q HN 0.378 nan 8.270 nan 0.000 0.509 111 H N 0.495 119.492 119.070 -0.122 0.000 2.277 111 H HA 0.074 4.631 4.556 0.001 0.000 0.301 111 H C 0.184 175.408 175.328 -0.174 0.000 1.655 111 H CA -0.131 55.766 56.048 -0.252 0.000 1.483 111 H CB 0.322 29.790 29.762 -0.490 0.000 1.741 111 H HN 0.538 nan 8.280 nan 0.000 0.712 112 H N 1.333 120.510 119.070 0.178 0.000 3.563 112 H HA -0.028 4.528 4.556 0.001 0.000 0.219 112 H C 1.076 176.398 175.328 -0.011 0.000 1.771 112 H CA -0.246 55.837 56.048 0.059 0.000 1.458 112 H CB -0.750 29.052 29.762 0.067 0.000 1.796 112 H HN 0.410 nan 8.280 nan 0.000 0.652 113 N N 1.801 120.498 118.700 -0.004 0.000 2.004 113 N HA -0.111 4.629 4.740 0.001 0.000 0.196 113 N C 0.722 176.153 175.510 -0.132 0.000 1.064 113 N CA 0.979 53.991 53.050 -0.063 0.000 0.855 113 N CB 0.201 38.658 38.487 -0.050 0.000 1.056 113 N HN 0.545 nan 8.380 nan 0.000 0.423 114 L N -0.732 120.404 121.223 -0.145 0.000 2.334 114 L HA 0.579 4.919 4.340 0.001 0.000 0.270 114 L C -0.778 175.900 176.870 -0.320 0.000 1.018 114 L CA -1.024 53.671 54.840 -0.241 0.000 0.811 114 L CB 1.239 43.189 42.059 -0.181 0.000 1.271 114 L HN -0.138 nan 8.230 nan 0.000 0.443 115 L N 2.152 123.083 121.223 -0.488 0.000 2.322 115 L HA 0.604 4.944 4.340 0.001 0.000 0.279 115 L C -0.171 176.495 176.870 -0.341 0.000 1.036 115 L CA -0.328 54.158 54.840 -0.590 0.000 0.807 115 L CB 1.910 43.408 42.059 -0.935 0.000 1.226 115 L HN 0.416 nan 8.230 nan 0.000 0.433 116 V N 1.773 121.448 119.914 -0.399 0.000 2.459 116 V HA 0.339 4.460 4.120 0.001 0.000 0.295 116 V C -0.381 175.538 176.094 -0.292 0.000 1.029 116 V CA -0.705 61.369 62.300 -0.377 0.000 0.874 116 V CB 1.721 33.056 31.823 -0.813 0.000 0.985 116 V HN 0.868 nan 8.190 nan 0.000 0.438 117 c N 5.263 123.831 118.600 -0.053 0.000 2.239 117 c HA 0.588 5.158 4.570 0.001 0.000 0.323 117 c C 0.823 174.844 174.090 -0.114 0.000 1.205 117 c CA -0.502 55.734 56.329 -0.154 0.000 1.584 117 c CB -0.277 41.966 42.510 -0.445 0.000 2.201 117 c HN 0.977 nan 8.230 nan 0.000 0.475 118 S N 5.535 121.206 115.700 -0.049 0.000 2.439 118 S HA 0.592 5.062 4.470 0.001 0.000 0.282 118 S C -0.588 174.060 174.600 0.081 0.000 1.170 118 S CA -0.368 57.875 58.200 0.073 0.000 1.054 118 S CB 0.507 63.844 63.200 0.230 0.000 0.956 118 S HN 0.692 nan 8.310 nan 0.000 0.490 119 V N 5.686 125.667 119.914 0.112 0.000 2.350 119 V HA 0.616 4.737 4.120 0.001 0.000 0.285 119 V C -0.016 176.257 176.094 0.297 0.000 1.014 119 V CA -0.541 61.869 62.300 0.183 0.000 0.831 119 V CB 0.801 32.723 31.823 0.166 0.000 1.000 119 V HN 1.029 nan 8.190 nan 0.000 0.433 120 S N 2.104 117.950 115.700 0.243 0.000 2.627 120 S HA 0.823 5.293 4.470 0.001 0.000 0.283 120 S C 0.679 175.345 174.600 0.110 0.000 1.127 120 S CA -0.215 58.066 58.200 0.134 0.000 0.863 120 S CB 1.828 65.073 63.200 0.075 0.000 1.121 120 S HN 1.972 nan 8.310 nan 0.000 0.479 121 G N 0.489 109.273 108.800 -0.027 0.000 2.203 121 G HA2 -0.220 3.741 3.960 0.001 0.000 0.263 121 G HA3 -0.220 3.741 3.960 0.001 0.000 0.263 121 G C -0.234 174.719 174.900 0.090 0.000 1.012 121 G CA 0.746 45.849 45.100 0.006 0.000 0.749 121 G HN 1.404 nan 8.290 nan 0.000 0.512 122 F N -1.615 118.398 119.950 0.105 0.000 2.457 122 F HA 0.893 5.420 4.527 0.001 0.000 0.330 122 F C -0.248 175.751 175.800 0.331 0.000 1.069 122 F CA -2.979 55.059 58.000 0.063 0.000 1.009 122 F CB 1.156 40.026 39.000 -0.217 0.000 1.276 122 F HN 0.203 nan 8.300 nan 0.000 0.492 123 Y N 0.955 121.566 120.300 0.519 0.000 2.424 123 Y HA 0.446 4.996 4.550 0.001 0.000 0.323 123 Y C -3.060 173.164 175.900 0.539 0.000 1.174 123 Y CA -2.413 56.018 58.100 0.551 0.000 1.060 123 Y CB 1.990 40.713 38.460 0.439 0.000 1.314 123 Y HN 0.444 nan 8.280 nan 0.000 0.439 124 P HA 0.183 nan 4.420 nan 0.000 0.272 124 P C 0.503 177.585 177.300 -0.363 0.000 1.254 124 P CA 0.733 63.459 63.100 -0.625 0.000 0.795 124 P CB 0.791 32.211 31.700 -0.468 0.000 1.022 125 G N -0.686 107.469 108.800 -1.075 0.000 2.534 125 G HA2 -0.111 3.849 3.960 0.001 0.000 0.217 125 G HA3 -0.111 3.849 3.960 0.001 0.000 0.217 125 G C 0.627 175.269 174.900 -0.431 0.000 1.128 125 G CA 0.352 44.612 45.100 -1.401 0.000 0.784 125 G HN 0.584 nan 8.290 nan 0.000 0.542 126 S N 0.192 115.678 115.700 -0.357 0.000 2.429 126 S HA 0.477 4.948 4.470 0.001 0.000 0.292 126 S C -0.262 174.201 174.600 -0.228 0.000 1.183 126 S CA -0.509 57.543 58.200 -0.247 0.000 1.088 126 S CB -0.087 62.967 63.200 -0.243 0.000 1.018 126 S HN 0.256 nan 8.310 nan 0.000 0.511 127 I N 3.186 123.644 120.570 -0.187 0.000 3.102 127 I HA 0.546 4.717 4.170 0.001 0.000 0.310 127 I C -1.408 174.616 176.117 -0.156 0.000 1.246 127 I CA -0.714 60.455 61.300 -0.219 0.000 0.979 127 I CB 2.186 39.913 38.000 -0.455 0.000 1.267 127 I HN 0.587 nan 8.210 nan 0.000 0.451 128 E N 4.127 124.242 120.200 -0.142 0.000 2.256 128 E HA 0.574 4.924 4.350 0.001 0.000 0.268 128 E C -1.682 174.854 176.600 -0.107 0.000 0.877 128 E CA -0.728 55.612 56.400 -0.100 0.000 0.757 128 E CB 2.946 32.604 29.700 -0.070 0.000 1.183 128 E HN 0.264 nan 8.360 nan 0.000 0.418 129 V N 3.439 123.289 119.914 -0.108 0.000 2.525 129 V HA 0.463 4.583 4.120 0.001 0.000 0.299 129 V C -0.571 175.425 176.094 -0.164 0.000 1.034 129 V CA -0.811 61.401 62.300 -0.148 0.000 0.863 129 V CB 1.595 33.311 31.823 -0.179 0.000 0.999 129 V HN 0.604 nan 8.190 nan 0.000 0.423 130 R N 2.709 123.111 120.500 -0.163 0.000 2.750 130 R HA 0.597 4.938 4.340 0.001 0.000 0.281 130 R C -1.607 174.514 176.300 -0.299 0.000 0.972 130 R CA -0.590 55.372 56.100 -0.230 0.000 0.912 130 R CB 2.276 32.423 30.300 -0.256 0.000 1.187 130 R HN 0.605 nan 8.270 nan 0.000 0.464 131 W N 1.609 122.717 121.300 -0.320 0.000 2.496 131 W HA 0.477 5.137 4.660 0.001 0.000 0.327 131 W C -0.794 175.467 176.519 -0.430 0.000 1.086 131 W CA -0.427 56.811 57.345 -0.179 0.000 1.222 131 W CB 1.188 30.597 29.460 -0.085 0.000 1.304 131 W HN 0.348 nan 8.180 nan 0.000 0.547 132 F N 2.791 123.015 119.950 0.456 0.000 2.557 132 F HA 0.355 4.883 4.527 0.001 0.000 0.316 132 F C 0.128 176.057 175.800 0.216 0.000 1.141 132 F CA -1.219 56.933 58.000 0.252 0.000 0.922 132 F CB 1.547 40.640 39.000 0.155 0.000 1.194 132 F HN 0.107 nan 8.300 nan 0.000 0.443 133 R N 3.482 124.130 120.500 0.245 0.000 2.280 133 R HA 0.304 4.645 4.340 0.001 0.000 0.326 133 R C -0.528 175.751 176.300 -0.036 0.000 1.080 133 R CA -0.062 56.028 56.100 -0.017 0.000 1.002 133 R CB -0.300 29.979 30.300 -0.036 0.000 1.136 133 R HN 0.990 nan 8.270 nan 0.000 0.509 134 N N 2.833 121.501 118.700 -0.053 0.000 2.726 134 N HA -0.219 4.521 4.740 0.001 0.000 0.253 134 N C 0.628 176.158 175.510 0.033 0.000 1.059 134 N CA 0.418 53.449 53.050 -0.032 0.000 0.701 134 N CB -0.667 37.777 38.487 -0.071 0.000 0.899 134 N HN 1.032 nan 8.380 nan 0.000 0.548 135 G N -0.504 108.342 108.800 0.076 0.000 2.412 135 G HA2 -0.433 3.527 3.960 0.001 0.000 0.252 135 G HA3 -0.433 3.527 3.960 0.001 0.000 0.252 135 G C -0.018 174.997 174.900 0.192 0.000 1.038 135 G CA 0.849 45.993 45.100 0.074 0.000 0.628 135 G HN 0.589 nan 8.290 nan 0.000 0.531 136 Q N 1.410 121.325 119.800 0.192 0.000 2.274 136 Q HA 0.425 4.765 4.340 0.001 0.000 0.256 136 Q C 0.233 176.384 176.000 0.252 0.000 0.927 136 Q CA -0.246 55.676 55.803 0.198 0.000 0.939 136 Q CB 0.798 29.595 28.738 0.098 0.000 1.201 136 Q HN 0.595 nan 8.270 nan 0.000 0.426 137 E N 3.479 123.817 120.200 0.231 0.000 2.414 137 E HA -0.039 4.311 4.350 0.001 0.000 0.263 137 E C -0.838 175.704 176.600 -0.096 0.000 1.000 137 E CA 0.160 56.481 56.400 -0.132 0.000 0.914 137 E CB 0.659 30.235 29.700 -0.207 0.000 0.948 137 E HN 0.416 nan 8.360 nan 0.000 0.444 138 E N 3.987 124.104 120.200 -0.138 0.000 2.179 138 E HA 0.229 4.580 4.350 0.001 0.000 0.275 138 E C -0.268 176.309 176.600 -0.038 0.000 0.945 138 E CA -0.413 55.969 56.400 -0.029 0.000 0.792 138 E CB 1.922 31.648 29.700 0.042 0.000 1.125 138 E HN 0.550 nan 8.360 nan 0.000 0.397 139 K N 0.759 121.146 120.400 -0.021 0.000 2.735 139 K HA 0.187 4.508 4.320 0.001 0.000 0.197 139 K C 1.710 178.307 176.600 -0.005 0.000 1.468 139 K CA 0.508 56.786 56.287 -0.015 0.000 1.109 139 K CB 0.050 32.534 32.500 -0.026 0.000 1.732 139 K HN 0.341 nan 8.250 nan 0.000 0.541 140 A N 1.422 124.236 122.820 -0.009 0.000 2.009 140 A HA -0.145 4.175 4.320 0.001 0.000 0.222 140 A C 1.730 179.305 177.584 -0.015 0.000 1.175 140 A CA 2.152 54.183 52.037 -0.010 0.000 0.651 140 A CB -0.764 18.231 19.000 -0.009 0.000 0.815 140 A HN 0.391 nan 8.150 nan 0.000 0.459 141 G N -0.584 108.202 108.800 -0.023 0.000 3.936 141 G HA2 0.438 4.398 3.960 0.001 0.000 0.296 141 G HA3 0.438 4.398 3.960 0.001 0.000 0.296 141 G C 0.112 174.989 174.900 -0.037 0.000 1.121 141 G CA 0.520 45.596 45.100 -0.040 0.000 0.899 141 G HN 0.899 nan 8.290 nan 0.000 0.542 142 V N -1.487 118.428 119.914 0.003 0.000 2.532 142 V HA 0.867 4.987 4.120 0.001 0.000 0.295 142 V C -0.409 175.704 176.094 0.032 0.000 1.041 142 V CA -1.025 61.303 62.300 0.047 0.000 0.926 142 V CB 1.651 33.536 31.823 0.104 0.000 0.992 142 V HN -0.011 nan 8.190 nan 0.000 0.457 143 V N 2.532 122.471 119.914 0.042 0.000 2.925 143 V HA 0.837 4.957 4.120 0.001 0.000 0.311 143 V C -0.107 176.011 176.094 0.040 0.000 1.104 143 V CA -0.244 62.072 62.300 0.027 0.000 0.954 143 V CB 1.593 33.423 31.823 0.011 0.000 1.022 143 V HN 1.203 nan 8.190 nan 0.000 0.427 144 S N 0.411 116.130 115.700 0.032 0.000 2.618 144 S HA 0.552 5.023 4.470 0.001 0.000 0.277 144 S C 0.838 175.458 174.600 0.034 0.000 1.138 144 S CA 0.293 58.515 58.200 0.036 0.000 0.844 144 S CB 2.204 65.424 63.200 0.033 0.000 1.127 144 S HN 1.139 nan 8.310 nan 0.000 0.474 145 T N 0.090 114.669 114.554 0.041 0.000 3.081 145 T HA 0.490 4.840 4.350 0.001 0.000 0.255 145 T C 1.172 175.898 174.700 0.044 0.000 1.113 145 T CA 0.809 62.933 62.100 0.040 0.000 1.082 145 T CB -0.830 68.066 68.868 0.047 0.000 0.939 145 T HN 1.832 nan 8.240 nan 0.000 0.506 146 G N 1.154 109.984 108.800 0.050 0.000 2.795 146 G HA2 -0.017 3.943 3.960 0.001 0.000 0.664 146 G HA3 -0.017 3.943 3.960 0.001 0.000 0.664 146 G C -0.726 174.225 174.900 0.084 0.000 1.381 146 G CA -0.541 44.592 45.100 0.054 0.000 0.853 146 G HN 0.779 nan 8.290 nan 0.000 0.545 147 L N 0.224 121.507 121.223 0.101 0.000 2.455 147 L HA 0.661 5.001 4.340 0.001 0.000 0.272 147 L C 0.499 177.470 176.870 0.169 0.000 1.174 147 L CA 0.116 55.055 54.840 0.165 0.000 0.869 147 L CB 0.237 42.389 42.059 0.154 0.000 1.130 147 L HN 0.472 nan 8.230 nan 0.000 0.474 148 I N 5.078 125.754 120.570 0.177 0.000 2.418 148 I HA 0.285 4.455 4.170 0.001 0.000 0.287 148 I C -0.405 175.700 176.117 -0.019 0.000 1.008 148 I CA -0.567 60.777 61.300 0.073 0.000 1.104 148 I CB 1.682 39.692 38.000 0.017 0.000 1.264 148 I HN 0.612 nan 8.210 nan 0.000 0.438 149 Q N 5.574 125.281 119.800 -0.155 0.000 2.349 149 Q HA 0.238 4.578 4.340 0.001 0.000 0.254 149 Q C 0.396 176.160 176.000 -0.394 0.000 0.980 149 Q CA -0.426 55.034 55.803 -0.572 0.000 0.924 149 Q CB 0.842 29.305 28.738 -0.460 0.000 1.209 149 Q HN 0.547 nan 8.270 nan 0.000 0.445 150 N N 3.021 121.470 118.700 -0.418 0.000 2.459 150 N HA -0.035 4.705 4.740 0.001 0.000 0.181 150 N C 0.889 176.278 175.510 -0.202 0.000 1.046 150 N CA 1.073 53.977 53.050 -0.245 0.000 0.904 150 N CB 0.303 38.671 38.487 -0.198 0.000 0.964 150 N HN 0.906 nan 8.380 nan 0.000 0.444 151 G N 1.504 110.146 108.800 -0.264 0.000 2.175 151 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 151 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 151 G C -0.215 174.613 174.900 -0.120 0.000 0.982 151 G CA 0.470 45.455 45.100 -0.193 0.000 0.641 151 G HN 0.536 nan 8.290 nan 0.000 0.527 152 D N -2.211 118.133 120.400 -0.092 0.000 2.804 152 D HA 0.335 4.975 4.640 0.001 0.000 0.308 152 D C 0.523 176.928 176.300 0.175 0.000 1.371 152 D CA -1.204 52.831 54.000 0.058 0.000 0.823 152 D CB -0.831 39.984 40.800 0.024 0.000 1.126 152 D HN 0.590 nan 8.370 nan 0.000 0.467 153 W N 0.568 121.788 121.300 -0.134 0.000 4.949 153 W HA -0.211 4.450 4.660 0.001 0.000 0.380 153 W C -0.170 176.321 176.519 -0.046 0.000 1.446 153 W CA 0.983 58.236 57.345 -0.153 0.000 0.869 153 W CB -2.483 26.809 29.460 -0.279 0.000 2.591 153 W HN 0.375 nan 8.180 nan 0.000 1.398 154 T N -3.231 111.343 114.554 0.033 0.000 2.889 154 T HA 0.785 5.135 4.350 0.001 0.000 0.315 154 T C -0.724 173.792 174.700 -0.306 0.000 1.291 154 T CA -1.067 61.074 62.100 0.069 0.000 1.028 154 T CB 2.081 70.960 68.868 0.019 0.000 1.235 154 T HN -0.044 nan 8.240 nan 0.000 0.491 155 F N 0.811 120.506 119.950 -0.425 0.000 2.618 155 F HA 0.818 5.346 4.527 0.001 0.000 0.332 155 F C 0.174 175.370 175.800 -1.006 0.000 1.061 155 F CA -0.668 56.919 58.000 -0.689 0.000 0.974 155 F CB 2.250 40.786 39.000 -0.772 0.000 1.310 155 F HN 0.973 nan 8.300 nan 0.000 0.491 156 Q N -0.188 119.379 119.800 -0.388 0.000 2.482 156 Q HA 0.696 5.037 4.340 0.001 0.000 0.286 156 Q C -1.814 174.228 176.000 0.070 0.000 1.007 156 Q CA -0.856 54.846 55.803 -0.170 0.000 0.801 156 Q CB 2.664 31.353 28.738 -0.081 0.000 1.455 156 Q HN 0.696 nan 8.270 nan 0.000 0.398 157 T N 1.093 115.755 114.554 0.180 0.000 2.942 157 T HA 0.510 4.861 4.350 0.001 0.000 0.327 157 T C -1.884 172.885 174.700 0.115 0.000 1.360 157 T CA -0.582 61.613 62.100 0.158 0.000 1.055 157 T CB 1.308 70.301 68.868 0.209 0.000 1.261 157 T HN 0.562 nan 8.240 nan 0.000 0.485 158 L N 3.692 124.962 121.223 0.078 0.000 2.333 158 L HA 0.735 5.075 4.340 0.001 0.000 0.280 158 L C -0.767 176.124 176.870 0.036 0.000 1.004 158 L CA -1.138 53.733 54.840 0.052 0.000 0.820 158 L CB 2.030 44.124 42.059 0.059 0.000 1.247 158 L HN 0.383 nan 8.230 nan 0.000 0.416 159 V N 4.158 124.081 119.914 0.016 0.000 2.350 159 V HA 0.415 4.536 4.120 0.001 0.000 0.285 159 V C 0.036 176.243 176.094 0.188 0.000 1.014 159 V CA -0.366 61.963 62.300 0.048 0.000 0.831 159 V CB 1.565 33.358 31.823 -0.049 0.000 1.000 159 V HN 0.695 nan 8.190 nan 0.000 0.433 160 M N 5.339 125.041 119.600 0.169 0.000 2.423 160 M HA 0.589 5.069 4.480 0.001 0.000 0.335 160 M C -0.810 175.548 176.300 0.097 0.000 1.177 160 M CA -0.415 54.971 55.300 0.143 0.000 1.038 160 M CB 1.672 34.274 32.600 0.004 0.000 1.641 160 M HN 0.483 nan 8.290 nan 0.000 0.455 161 L N 2.288 123.392 121.223 -0.198 0.000 2.319 161 L HA 0.403 4.744 4.340 0.001 0.000 0.281 161 L C -0.700 175.941 176.870 -0.381 0.000 1.005 161 L CA 0.010 54.571 54.840 -0.465 0.000 0.828 161 L CB 1.211 42.512 42.059 -1.263 0.000 1.227 161 L HN 0.701 nan 8.230 nan 0.000 0.415 162 E N 3.511 123.574 120.200 -0.229 0.000 1.972 162 E HA 0.220 4.571 4.350 0.001 0.000 0.292 162 E C -0.495 175.996 176.600 -0.182 0.000 1.193 162 E CA -0.061 56.232 56.400 -0.178 0.000 1.228 162 E CB -0.065 29.573 29.700 -0.103 0.000 1.167 162 E HN 0.613 nan 8.360 nan 0.000 0.479 163 T N -2.499 111.902 114.554 -0.255 0.000 2.991 163 T HA 0.239 4.589 4.350 0.001 0.000 0.303 163 T C -0.228 174.348 174.700 -0.207 0.000 1.015 163 T CA -0.867 61.112 62.100 -0.201 0.000 1.007 163 T CB 1.213 69.967 68.868 -0.190 0.000 1.034 163 T HN -0.052 nan 8.240 nan 0.000 0.446 164 V N 6.761 126.610 119.914 -0.108 0.000 2.390 164 V HA 0.255 4.376 4.120 0.001 0.000 0.260 164 V C -1.522 174.565 176.094 -0.011 0.000 1.043 164 V CA -1.212 61.044 62.300 -0.073 0.000 1.047 164 V CB -0.061 31.718 31.823 -0.074 0.000 1.066 164 V HN 0.799 nan 8.190 nan 0.000 0.481 165 P HA 0.005 nan 4.420 nan 0.000 0.259 165 P C -0.004 177.432 177.300 0.228 0.000 1.211 165 P CA -0.010 63.194 63.100 0.174 0.000 0.810 165 P CB 0.229 32.044 31.700 0.192 0.000 0.815 166 R N 2.627 123.255 120.500 0.214 0.000 2.490 166 R HA 0.236 4.577 4.340 0.001 0.000 0.280 166 R C 0.032 176.404 176.300 0.119 0.000 1.077 166 R CA -0.453 55.722 56.100 0.126 0.000 1.065 166 R CB 0.482 30.832 30.300 0.083 0.000 1.003 166 R HN 0.341 nan 8.270 nan 0.000 0.470 167 S N 1.461 117.205 115.700 0.073 0.000 2.558 167 S HA 0.243 4.714 4.470 0.001 0.000 0.291 167 S C 1.160 175.775 174.600 0.024 0.000 1.306 167 S CA 1.324 59.550 58.200 0.044 0.000 1.056 167 S CB 0.039 63.252 63.200 0.023 0.000 0.836 167 S HN 0.949 nan 8.310 nan 0.000 0.504 168 G N 3.760 112.564 108.800 0.007 0.000 2.308 168 G HA2 -0.192 3.768 3.960 0.001 0.000 0.221 168 G HA3 -0.192 3.768 3.960 0.001 0.000 0.221 168 G C -0.155 174.727 174.900 -0.030 0.000 1.032 168 G CA 0.153 45.246 45.100 -0.012 0.000 0.623 168 G HN 0.731 nan 8.290 nan 0.000 0.506 169 E N 0.131 120.311 120.200 -0.033 0.000 2.366 169 E HA 0.485 4.836 4.350 0.001 0.000 0.266 169 E C -0.502 176.019 176.600 -0.132 0.000 1.051 169 E CA -0.042 56.278 56.400 -0.134 0.000 0.884 169 E CB 2.706 32.256 29.700 -0.249 0.000 1.006 169 E HN 0.484 nan 8.360 nan 0.000 0.417 170 V N 4.530 124.326 119.914 -0.196 0.000 2.349 170 V HA 0.253 4.374 4.120 0.001 0.000 0.284 170 V C -1.554 174.495 176.094 -0.075 0.000 1.014 170 V CA -0.486 61.780 62.300 -0.056 0.000 0.826 170 V CB -0.056 31.763 31.823 -0.007 0.000 1.009 170 V HN 0.521 nan 8.190 nan 0.000 0.431 171 Y N 3.584 124.032 120.300 0.247 0.000 2.301 171 Y HA 0.657 5.208 4.550 0.001 0.000 0.325 171 Y C 1.003 177.168 175.900 0.443 0.000 1.203 171 Y CA -0.153 58.130 58.100 0.305 0.000 1.255 171 Y CB 1.726 40.300 38.460 0.189 0.000 1.232 171 Y HN 0.567 nan 8.280 nan 0.000 0.501 172 T N 1.482 116.456 114.554 0.701 0.000 2.921 172 T HA 0.255 4.606 4.350 0.001 0.000 0.297 172 T C -1.454 173.560 174.700 0.524 0.000 1.013 172 T CA -0.665 61.766 62.100 0.552 0.000 0.990 172 T CB 1.052 70.116 68.868 0.327 0.000 1.023 172 T HN 0.764 nan 8.240 nan 0.000 0.447 173 c N 4.252 122.905 118.600 0.089 0.000 2.239 173 c HA 0.549 5.120 4.570 0.001 0.000 0.325 173 c C 0.104 174.115 174.090 -0.132 0.000 1.231 173 c CA -0.344 55.718 56.329 -0.445 0.000 1.652 173 c CB -0.539 41.474 42.510 -0.828 0.000 2.284 173 c HN 0.929 nan 8.230 nan 0.000 0.499 174 Q N 4.785 124.581 119.800 -0.006 0.000 2.325 174 Q HA 0.595 4.935 4.340 0.001 0.000 0.262 174 Q C -1.384 174.599 176.000 -0.028 0.000 0.968 174 Q CA -0.315 55.521 55.803 0.054 0.000 0.877 174 Q CB 1.519 30.409 28.738 0.254 0.000 1.253 174 Q HN 0.710 nan 8.270 nan 0.000 0.448 175 V N 4.486 124.363 119.914 -0.061 0.000 2.417 175 V HA 0.358 4.479 4.120 0.001 0.000 0.291 175 V C -0.598 175.458 176.094 -0.063 0.000 1.024 175 V CA -0.562 61.684 62.300 -0.091 0.000 0.861 175 V CB 1.724 33.474 31.823 -0.122 0.000 0.985 175 V HN 0.786 nan 8.190 nan 0.000 0.436 176 E N 4.199 124.360 120.200 -0.065 0.000 2.165 176 E HA 0.504 4.854 4.350 0.001 0.000 0.266 176 E C -1.151 175.422 176.600 -0.045 0.000 0.889 176 E CA -0.525 55.849 56.400 -0.044 0.000 0.756 176 E CB 1.866 31.543 29.700 -0.038 0.000 1.131 176 E HN 0.721 nan 8.360 nan 0.000 0.411 177 H N 3.369 122.351 119.070 -0.146 0.000 2.996 177 H HA 0.200 4.757 4.556 0.001 0.000 0.368 177 H C -2.366 172.902 175.328 -0.101 0.000 1.185 177 H CA -2.041 53.903 56.048 -0.173 0.000 1.160 177 H CB 2.318 31.924 29.762 -0.260 0.000 1.820 177 H HN 0.174 nan 8.280 nan 0.000 0.547 178 P HA -0.181 nan 4.420 nan 0.000 0.218 178 P C 1.140 178.420 177.300 -0.032 0.000 1.146 178 P CA 2.037 64.948 63.100 -0.314 0.000 0.820 178 P CB 0.108 31.551 31.700 -0.427 0.000 0.778 179 S N -1.984 113.885 115.700 0.281 0.000 2.720 179 S HA 0.146 4.617 4.470 0.001 0.000 0.222 179 S C 0.400 175.094 174.600 0.157 0.000 0.958 179 S CA -0.226 58.138 58.200 0.272 0.000 0.943 179 S CB -0.780 62.621 63.200 0.335 0.000 0.779 179 S HN 0.009 nan 8.310 nan 0.000 0.526 180 V N 1.072 121.053 119.914 0.111 0.000 2.852 180 V HA 0.353 4.474 4.120 0.001 0.000 0.300 180 V C 1.044 177.153 176.094 0.025 0.000 1.205 180 V CA 0.040 62.374 62.300 0.058 0.000 0.940 180 V CB 1.641 33.494 31.823 0.050 0.000 1.047 180 V HN 0.508 nan 8.190 nan 0.000 0.429 181 T N 2.217 116.779 114.554 0.014 0.000 2.701 181 T HA -0.016 4.335 4.350 0.001 0.000 0.263 181 T C 1.068 175.766 174.700 -0.004 0.000 1.040 181 T CA 1.495 63.596 62.100 0.002 0.000 1.147 181 T CB -0.188 68.681 68.868 0.002 0.000 0.865 181 T HN 0.956 nan 8.240 nan 0.000 0.426 182 S N 3.382 119.080 115.700 -0.003 0.000 2.457 182 S HA 0.449 4.919 4.470 0.001 0.000 0.289 182 S C -2.604 171.989 174.600 -0.012 0.000 1.163 182 S CA -2.000 56.194 58.200 -0.010 0.000 1.078 182 S CB 0.518 63.711 63.200 -0.011 0.000 0.987 182 S HN 0.276 nan 8.310 nan 0.000 0.482 183 P HA 0.011 nan 4.420 nan 0.000 0.264 183 P C -0.890 176.397 177.300 -0.023 0.000 1.179 183 P CA -0.275 62.812 63.100 -0.021 0.000 0.763 183 P CB 0.238 31.923 31.700 -0.025 0.000 0.806 184 L N 3.139 124.348 121.223 -0.024 0.000 2.375 184 L HA 0.493 4.833 4.340 0.001 0.000 0.271 184 L C 1.126 177.982 176.870 -0.024 0.000 1.107 184 L CA 0.622 55.450 54.840 -0.021 0.000 0.806 184 L CB 0.877 42.921 42.059 -0.024 0.000 1.146 184 L HN 0.534 nan 8.230 nan 0.000 0.447 185 T N -0.524 114.023 114.554 -0.012 0.000 2.916 185 T HA 0.836 5.186 4.350 0.001 0.000 0.305 185 T C -0.917 173.799 174.700 0.028 0.000 1.119 185 T CA -0.795 61.305 62.100 -0.001 0.000 1.008 185 T CB 1.676 70.539 68.868 -0.008 0.000 1.129 185 T HN 0.188 nan 8.240 nan 0.000 0.480 186 V N 1.677 121.623 119.914 0.054 0.000 2.668 186 V HA 0.455 4.575 4.120 0.001 0.000 0.304 186 V C -0.510 175.698 176.094 0.190 0.000 1.071 186 V CA -0.812 61.551 62.300 0.105 0.000 0.894 186 V CB 1.832 33.712 31.823 0.097 0.000 1.008 186 V HN 1.002 nan 8.190 nan 0.000 0.425 187 E N 3.669 123.994 120.200 0.208 0.000 2.227 187 E HA 0.430 4.780 4.350 0.001 0.000 0.268 187 E C -1.192 175.639 176.600 0.384 0.000 0.990 187 E CA -0.665 55.903 56.400 0.279 0.000 0.856 187 E CB 2.362 32.166 29.700 0.173 0.000 1.159 187 E HN 0.693 nan 8.360 nan 0.000 0.401 188 W N 3.272 124.709 121.300 0.228 0.000 2.664 188 W HA 0.264 4.924 4.660 0.001 0.000 0.314 188 W C -1.241 175.399 176.519 0.203 0.000 1.010 188 W CA -0.624 56.846 57.345 0.208 0.000 1.306 188 W CB 0.829 30.432 29.460 0.239 0.000 1.254 188 W HN 0.420 nan 8.180 nan 0.000 0.404 189 R N 3.572 123.898 120.500 -0.290 0.000 2.401 189 R HA 0.321 4.661 4.340 0.001 0.000 0.299 189 R C 0.778 176.820 176.300 -0.431 0.000 1.064 189 R CA 0.159 56.110 56.100 -0.248 0.000 1.000 189 R CB 0.979 31.151 30.300 -0.212 0.000 0.973 189 R HN 0.541 nan 8.270 nan 0.000 0.438 190 A N 0.000 122.771 122.820 -0.081 0.000 2.254 190 A HA 0.000 4.320 4.320 0.001 0.000 0.244 190 A CA 0.000 52.068 52.037 0.051 0.000 0.836 190 A CB 0.000 19.110 19.000 0.184 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486