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 2icw_1_E DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQXXX XXNLLVcSVS 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 D N 1.033 121.433 120.400 0.000 0.000 2.342 2 D HA 0.390 5.031 4.640 0.001 0.000 0.260 2 D C 1.309 177.605 176.300 -0.006 0.000 1.278 2 D CA 0.552 54.551 54.000 -0.000 0.000 0.910 2 D CB 0.825 41.624 40.800 -0.000 0.000 1.079 2 D HN 0.485 nan 8.370 nan 0.000 0.496 3 T N 0.467 115.018 114.554 -0.006 0.000 3.339 3 T HA 0.270 4.620 4.350 0.001 0.000 0.292 3 T C 0.621 175.311 174.700 -0.016 0.000 1.012 3 T CA -0.699 61.393 62.100 -0.013 0.000 0.937 3 T CB -0.046 68.817 68.868 -0.009 0.000 1.164 3 T HN 0.175 nan 8.240 nan 0.000 0.509 4 R N 2.983 123.476 120.500 -0.012 0.000 2.491 4 R HA 0.377 4.718 4.340 0.001 0.000 0.283 4 R C -2.143 174.122 176.300 -0.059 0.000 1.072 4 R CA -1.468 54.628 56.100 -0.007 0.000 1.048 4 R CB 0.008 30.319 30.300 0.019 0.000 0.983 4 R HN 0.325 nan 8.270 nan 0.000 0.450 5 P HA 0.055 nan 4.420 nan 0.000 0.268 5 P C -0.696 176.315 177.300 -0.482 0.000 1.208 5 P CA -0.117 62.825 63.100 -0.264 0.000 0.777 5 P CB 0.761 32.326 31.700 -0.225 0.000 0.875 6 R N 1.171 121.303 120.500 -0.613 0.000 2.732 6 R HA 0.687 5.028 4.340 0.001 0.000 0.278 6 R C -0.789 174.956 176.300 -0.924 0.000 0.976 6 R CA -0.397 55.366 56.100 -0.562 0.000 0.963 6 R CB 0.671 30.820 30.300 -0.252 0.000 1.150 6 R HN 0.372 nan 8.270 nan 0.000 0.478 7 F N 2.312 122.277 119.950 0.025 0.000 2.562 7 F HA 0.463 4.990 4.527 -0.000 0.000 0.319 7 F C -0.881 174.943 175.800 0.040 0.000 1.154 7 F CA -0.869 57.150 58.000 0.032 0.000 0.931 7 F CB 1.473 40.561 39.000 0.147 0.000 1.198 7 F HN 0.154 nan 8.300 nan 0.000 0.444 8 L N 4.121 125.390 121.223 0.077 0.000 2.354 8 L HA 0.627 4.968 4.340 0.001 0.000 0.269 8 L C -1.732 175.286 176.870 0.247 0.000 1.005 8 L CA -0.726 54.181 54.840 0.112 0.000 0.819 8 L CB 2.225 44.279 42.059 -0.007 0.000 1.311 8 L HN 0.765 nan 8.230 nan 0.000 0.423 9 W N 6.253 127.609 121.300 0.094 0.000 2.781 9 W HA 0.511 5.171 4.660 -0.001 0.000 0.333 9 W C -1.725 174.849 176.519 0.092 0.000 1.047 9 W CA -0.509 56.923 57.345 0.145 0.000 1.236 9 W CB 1.948 31.521 29.460 0.189 0.000 1.394 9 W HN 0.590 nan 8.180 nan 0.000 0.466 10 Q N 4.841 124.343 119.800 -0.497 0.000 2.377 10 Q HA 0.595 4.935 4.340 0.001 0.000 0.271 10 Q C -1.325 174.283 176.000 -0.652 0.000 1.077 10 Q CA -0.947 54.611 55.803 -0.409 0.000 0.820 10 Q CB 3.722 32.321 28.738 -0.232 0.000 1.347 10 Q HN 0.525 nan 8.270 nan 0.000 0.444 11 L N 1.890 122.871 121.223 -0.403 0.000 2.410 11 L HA 0.591 4.932 4.340 0.001 0.000 0.270 11 L C -1.594 175.075 176.870 -0.335 0.000 0.983 11 L CA -0.502 54.090 54.840 -0.413 0.000 0.822 11 L CB 1.676 43.592 42.059 -0.239 0.000 1.285 11 L HN 0.554 nan 8.230 nan 0.000 0.409 12 K N 4.673 124.804 120.400 -0.449 0.000 2.427 12 K HA 0.518 4.839 4.320 0.001 0.000 0.252 12 K C -1.707 174.620 176.600 -0.456 0.000 0.931 12 K CA -0.374 55.732 56.287 -0.301 0.000 0.793 12 K CB 2.431 34.845 32.500 -0.143 0.000 1.211 12 K HN 0.306 nan 8.250 nan 0.000 0.426 13 F N 2.132 122.130 119.950 0.079 0.000 2.434 13 F HA 0.261 4.788 4.527 0.001 0.000 0.355 13 F C -0.019 175.879 175.800 0.163 0.000 1.115 13 F CA -0.729 57.351 58.000 0.134 0.000 1.010 13 F CB 1.469 40.553 39.000 0.140 0.000 1.234 13 F HN 0.293 nan 8.300 nan 0.000 0.439 14 E N 2.720 123.053 120.200 0.221 0.000 2.134 14 E HA 0.394 4.745 4.350 0.001 0.000 0.278 14 E C -1.140 175.440 176.600 -0.034 0.000 0.959 14 E CA -0.661 55.758 56.400 0.031 0.000 0.783 14 E CB 1.486 31.150 29.700 -0.060 0.000 1.095 14 E HN 0.441 nan 8.360 nan 0.000 0.399 15 c N 4.059 122.574 118.600 -0.143 0.000 2.239 15 c HA 0.260 4.831 4.570 0.001 0.000 0.325 15 c C -0.117 173.613 174.090 -0.600 0.000 1.231 15 c CA -0.699 55.449 56.329 -0.302 0.000 1.652 15 c CB -0.687 41.712 42.510 -0.185 0.000 2.284 15 c HN 0.672 nan 8.230 nan 0.000 0.499 16 H N 2.969 121.762 119.070 -0.461 0.000 2.519 16 H HA 0.383 4.940 4.556 0.002 0.000 0.316 16 H C -0.789 174.148 175.328 -0.653 0.000 1.065 16 H CA 0.059 55.862 56.048 -0.408 0.000 1.264 16 H CB 0.908 30.582 29.762 -0.146 0.000 1.413 16 H HN 0.516 nan 8.280 nan 0.000 0.465 17 F N 3.140 122.979 119.950 -0.185 0.000 2.458 17 F HA 0.350 4.877 4.527 0.000 0.000 0.336 17 F C -0.325 175.233 175.800 -0.404 0.000 1.114 17 F CA -0.785 57.121 58.000 -0.156 0.000 0.987 17 F CB 1.052 40.024 39.000 -0.046 0.000 1.130 17 F HN 0.305 nan 8.300 nan 0.000 0.458 18 F N 2.151 122.202 119.950 0.169 0.000 2.507 18 F HA 0.345 4.873 4.527 0.001 0.000 0.328 18 F C 0.247 176.087 175.800 0.067 0.000 1.136 18 F CA -1.384 56.675 58.000 0.099 0.000 0.930 18 F CB 1.319 40.347 39.000 0.047 0.000 1.166 18 F HN 0.587 nan 8.300 nan 0.000 0.436 19 N N 2.900 121.719 118.700 0.198 0.000 2.610 19 N HA -0.183 4.558 4.740 0.001 0.000 0.271 19 N C 0.540 176.091 175.510 0.070 0.000 1.146 19 N CA 1.230 54.350 53.050 0.117 0.000 0.711 19 N CB -0.505 38.049 38.487 0.111 0.000 0.883 19 N HN 1.238 nan 8.380 nan 0.000 0.548 20 G N 1.656 110.482 108.800 0.043 0.000 2.557 20 G HA2 -0.372 3.588 3.960 0.001 0.000 0.292 20 G HA3 -0.372 3.588 3.960 0.001 0.000 0.292 20 G C 0.423 175.200 174.900 -0.204 0.000 1.162 20 G CA 1.663 46.728 45.100 -0.059 0.000 0.964 20 G HN 1.558 nan 8.290 nan 0.000 0.541 21 T N -2.211 112.222 114.554 -0.202 0.000 3.339 21 T HA 0.594 4.944 4.350 0.001 0.000 0.292 21 T C 1.092 175.797 174.700 0.009 0.000 1.012 21 T CA 1.089 63.114 62.100 -0.125 0.000 0.937 21 T CB 1.241 69.940 68.868 -0.282 0.000 1.164 21 T HN 0.718 nan 8.240 nan 0.000 0.509 22 E N 1.666 121.886 120.200 0.033 0.000 2.106 22 E HA -0.033 4.317 4.350 0.001 0.000 0.192 22 E C 1.019 177.658 176.600 0.064 0.000 0.984 22 E CA 0.487 56.912 56.400 0.042 0.000 0.806 22 E CB 0.310 30.035 29.700 0.041 0.000 0.750 22 E HN 0.487 nan 8.360 nan 0.000 0.458 23 R N 0.189 120.764 120.500 0.124 0.000 2.480 23 R HA 0.399 4.740 4.340 0.001 0.000 0.306 23 R C -1.858 174.578 176.300 0.227 0.000 0.958 23 R CA -0.504 55.673 56.100 0.128 0.000 0.861 23 R CB 1.835 32.173 30.300 0.063 0.000 1.171 23 R HN -0.067 nan 8.270 nan 0.000 0.445 24 V N 4.978 124.963 119.914 0.119 0.000 2.531 24 V HA 0.505 4.625 4.120 0.001 0.000 0.301 24 V C -0.474 175.640 176.094 0.032 0.000 1.034 24 V CA -0.808 61.509 62.300 0.028 0.000 0.865 24 V CB 1.754 33.560 31.823 -0.028 0.000 0.995 24 V HN 0.700 nan 8.190 nan 0.000 0.424 25 R N 3.952 124.489 120.500 0.061 0.000 2.437 25 R HA 0.642 4.983 4.340 0.001 0.000 0.310 25 R C -1.723 174.639 176.300 0.103 0.000 0.955 25 R CA -0.782 55.374 56.100 0.092 0.000 0.851 25 R CB 1.745 32.136 30.300 0.153 0.000 1.161 25 R HN 0.587 nan 8.270 nan 0.000 0.446 26 L N 5.900 127.188 121.223 0.108 0.000 2.287 26 L HA 0.439 4.779 4.340 0.001 0.000 0.287 26 L C -1.487 175.500 176.870 0.195 0.000 1.022 26 L CA -0.269 54.680 54.840 0.183 0.000 0.814 26 L CB 1.305 43.516 42.059 0.254 0.000 1.217 26 L HN 0.577 nan 8.230 nan 0.000 0.420 27 L N 5.388 126.747 121.223 0.227 0.000 2.316 27 L HA 0.482 4.823 4.340 0.001 0.000 0.280 27 L C -0.578 176.397 176.870 0.176 0.000 1.006 27 L CA -0.392 54.554 54.840 0.177 0.000 0.836 27 L CB 1.642 43.815 42.059 0.190 0.000 1.221 27 L HN 0.743 nan 8.230 nan 0.000 0.418 28 E N 6.109 126.422 120.200 0.187 0.000 2.134 28 E HA 0.469 4.820 4.350 0.001 0.000 0.278 28 E C -1.129 175.472 176.600 0.001 0.000 0.959 28 E CA -0.629 55.809 56.400 0.065 0.000 0.783 28 E CB 1.010 30.838 29.700 0.214 0.000 1.095 28 E HN 0.529 nan 8.360 nan 0.000 0.399 29 R N 3.207 123.615 120.500 -0.153 0.000 2.686 29 R HA 0.533 4.873 4.340 0.001 0.000 0.283 29 R C -1.191 174.998 176.300 -0.185 0.000 0.978 29 R CA -0.883 55.168 56.100 -0.082 0.000 0.897 29 R CB 1.714 31.976 30.300 -0.063 0.000 1.192 29 R HN 0.455 nan 8.270 nan 0.000 0.457 30 C N 2.882 122.121 119.300 -0.102 0.000 2.322 30 C HA 0.592 5.052 4.460 0.001 0.000 0.324 30 C C -0.251 174.550 174.990 -0.315 0.000 1.284 30 C CA -0.632 58.203 59.018 -0.306 0.000 1.606 30 C CB -0.024 27.727 27.740 0.017 0.000 2.251 30 C HN 0.650 nan 8.230 nan 0.000 0.502 31 I N 3.270 123.518 120.570 -0.537 0.000 2.418 31 I HA 0.285 4.456 4.170 0.001 0.000 0.287 31 I C -0.581 175.462 176.117 -0.122 0.000 1.008 31 I CA -0.348 60.808 61.300 -0.240 0.000 1.104 31 I CB 0.805 38.696 38.000 -0.181 0.000 1.264 31 I HN 0.639 nan 8.210 nan 0.000 0.438 32 Y N 7.948 128.284 120.300 0.060 0.000 2.353 32 Y HA 0.378 4.928 4.550 0.000 0.000 0.340 32 Y C 0.843 176.840 175.900 0.161 0.000 0.972 32 Y CA 0.082 58.342 58.100 0.267 0.000 1.157 32 Y CB 0.268 38.958 38.460 0.383 0.000 1.157 32 Y HN 0.776 nan 8.280 nan 0.000 0.495 33 N N 2.649 121.086 118.700 -0.439 0.000 2.639 33 N HA -0.366 4.375 4.740 0.001 0.000 0.188 33 N C 0.285 175.709 175.510 -0.144 0.000 0.541 33 N CA 1.828 54.666 53.050 -0.352 0.000 1.646 33 N CB -0.855 37.387 38.487 -0.408 0.000 1.456 33 N HN 0.810 nan 8.380 nan 0.000 0.391 34 Q N 1.504 121.253 119.800 -0.086 0.000 2.112 34 Q HA 0.249 4.590 4.340 0.001 0.000 0.222 34 Q C -1.074 174.922 176.000 -0.007 0.000 0.798 34 Q CA 0.103 55.880 55.803 -0.044 0.000 1.060 34 Q CB 0.641 29.357 28.738 -0.038 0.000 1.184 34 Q HN 0.374 nan 8.270 nan 0.000 0.475 35 E N 1.527 121.743 120.200 0.026 0.000 2.129 35 E HA 0.116 4.466 4.350 0.001 0.000 0.268 35 E C -1.206 175.441 176.600 0.079 0.000 0.900 35 E CA -0.235 56.205 56.400 0.066 0.000 0.755 35 E CB 1.343 31.113 29.700 0.117 0.000 1.117 35 E HN 0.192 nan 8.360 nan 0.000 0.410 36 E N 2.403 122.632 120.200 0.048 0.000 2.366 36 E HA 0.004 4.354 4.350 0.001 0.000 0.266 36 E C 0.387 177.039 176.600 0.087 0.000 1.015 36 E CA 0.201 56.627 56.400 0.043 0.000 0.906 36 E CB 0.692 30.408 29.700 0.026 0.000 0.979 36 E HN 0.530 nan 8.360 nan 0.000 0.443 37 S N 3.347 119.119 115.700 0.120 0.000 2.499 37 S HA 0.143 4.613 4.470 0.001 0.000 0.225 37 S C 0.414 175.102 174.600 0.146 0.000 1.050 37 S CA 0.014 58.303 58.200 0.148 0.000 0.928 37 S CB 0.913 64.241 63.200 0.212 0.000 0.803 37 S HN 0.349 nan 8.310 nan 0.000 0.506 38 V N 1.556 121.578 119.914 0.180 0.000 3.147 38 V HA 0.755 4.876 4.120 0.001 0.000 0.299 38 V C -1.901 174.366 176.094 0.287 0.000 1.302 38 V CA -0.866 61.577 62.300 0.238 0.000 1.015 38 V CB 2.288 34.275 31.823 0.273 0.000 1.086 38 V HN 0.793 nan 8.190 nan 0.000 0.437 39 R N 3.825 124.524 120.500 0.333 0.000 2.733 39 R HA 0.563 4.904 4.340 0.001 0.000 0.272 39 R C -2.598 173.876 176.300 0.290 0.000 1.029 39 R CA -0.580 55.694 56.100 0.290 0.000 0.888 39 R CB 1.886 32.267 30.300 0.135 0.000 1.251 39 R HN 0.895 nan 8.270 nan 0.000 0.464 40 F N 2.141 122.059 119.950 -0.053 0.000 2.553 40 F HA 0.372 4.900 4.527 0.002 0.000 0.335 40 F C -1.392 174.327 175.800 -0.134 0.000 1.148 40 F CA -0.728 57.090 58.000 -0.303 0.000 0.963 40 F CB 1.681 40.173 39.000 -0.847 0.000 1.217 40 F HN 0.562 nan 8.300 nan 0.000 0.441 41 D N 3.631 123.653 120.400 -0.630 0.000 2.329 41 D HA 0.141 4.781 4.640 0.001 0.000 0.232 41 D C 1.046 176.877 176.300 -0.781 0.000 1.088 41 D CA 0.112 53.832 54.000 -0.467 0.000 0.835 41 D CB 1.934 42.579 40.800 -0.259 0.000 1.078 41 D HN 0.631 nan 8.370 nan 0.000 0.495 42 S N 2.714 118.075 115.700 -0.564 0.000 2.440 42 S HA -0.208 4.263 4.470 0.001 0.000 0.240 42 S C 1.039 175.482 174.600 -0.262 0.000 1.014 42 S CA 0.853 58.819 58.200 -0.390 0.000 0.980 42 S CB 0.047 63.227 63.200 -0.034 0.000 0.775 42 S HN 0.417 nan 8.310 nan 0.000 0.499 43 D N 0.659 120.926 120.400 -0.222 0.000 2.347 43 D HA 0.124 4.764 4.640 0.001 0.000 0.215 43 D C 1.673 177.874 176.300 -0.165 0.000 0.976 43 D CA 0.376 54.283 54.000 -0.155 0.000 0.884 43 D CB 0.170 40.893 40.800 -0.128 0.000 0.915 43 D HN 0.425 nan 8.370 nan 0.000 0.526 44 V N -1.132 118.634 119.914 -0.246 0.000 2.788 44 V HA 0.292 4.412 4.120 0.001 0.000 0.241 44 V C 1.954 177.932 176.094 -0.192 0.000 1.083 44 V CA 1.023 63.203 62.300 -0.199 0.000 1.103 44 V CB 0.363 32.063 31.823 -0.205 0.000 0.800 44 V HN 0.290 nan 8.190 nan 0.000 0.476 45 G N 1.132 109.728 108.800 -0.340 0.000 2.232 45 G HA2 -0.211 3.750 3.960 0.001 0.000 0.226 45 G HA3 -0.211 3.750 3.960 0.001 0.000 0.226 45 G C 0.163 175.103 174.900 0.066 0.000 0.996 45 G CA 0.335 45.352 45.100 -0.138 0.000 0.626 45 G HN 0.706 nan 8.290 nan 0.000 0.509 46 E N -0.764 119.431 120.200 -0.009 0.000 2.433 46 E HA 0.694 5.045 4.350 0.001 0.000 0.273 46 E C -0.807 175.911 176.600 0.197 0.000 0.950 46 E CA -1.431 55.101 56.400 0.219 0.000 0.796 46 E CB 1.063 30.872 29.700 0.181 0.000 1.330 46 E HN 0.161 nan 8.360 nan 0.000 0.455 47 Y N 0.491 121.017 120.300 0.376 0.000 2.379 47 Y HA 0.287 4.837 4.550 0.000 0.000 0.337 47 Y C 0.428 176.445 175.900 0.195 0.000 1.238 47 Y CA 0.043 58.352 58.100 0.349 0.000 1.405 47 Y CB 0.785 39.496 38.460 0.420 0.000 1.310 47 Y HN 0.199 nan 8.280 nan 0.000 0.569 48 R N 1.315 122.000 120.500 0.308 0.000 2.564 48 R HA 0.543 4.883 4.340 0.001 0.000 0.284 48 R C -1.103 175.301 176.300 0.173 0.000 1.031 48 R CA -1.229 54.979 56.100 0.180 0.000 0.904 48 R CB 1.723 32.079 30.300 0.093 0.000 1.199 48 R HN 0.730 nan 8.270 nan 0.000 0.443 49 A N 2.215 125.110 122.820 0.124 0.000 2.454 49 A HA 0.263 4.584 4.320 0.001 0.000 0.260 49 A C 1.022 178.656 177.584 0.082 0.000 1.106 49 A CA -0.299 51.796 52.037 0.096 0.000 0.780 49 A CB 0.376 19.410 19.000 0.057 0.000 1.044 49 A HN 0.495 nan 8.150 nan 0.000 0.498 50 V N 2.314 122.280 119.914 0.088 0.000 3.174 50 V HA 0.083 4.203 4.120 0.001 0.000 0.254 50 V C 1.156 177.286 176.094 0.060 0.000 1.120 50 V CA 1.753 64.095 62.300 0.070 0.000 1.114 50 V CB -0.189 31.678 31.823 0.074 0.000 0.756 50 V HN 0.867 nan 8.190 nan 0.000 0.467 51 T N -1.462 113.131 114.554 0.065 0.000 2.883 51 T HA 0.272 4.623 4.350 0.001 0.000 0.301 51 T C 0.617 175.343 174.700 0.043 0.000 1.158 51 T CA -0.527 61.608 62.100 0.057 0.000 1.007 51 T CB 2.182 71.096 68.868 0.076 0.000 1.186 51 T HN 0.023 nan 8.240 nan 0.000 0.499 52 E N 1.347 121.567 120.200 0.032 0.000 2.130 52 E HA -0.086 4.265 4.350 0.001 0.000 0.196 52 E C 2.055 178.657 176.600 0.004 0.000 0.998 52 E CA 1.189 57.598 56.400 0.016 0.000 0.806 52 E CB -0.111 29.596 29.700 0.012 0.000 0.738 52 E HN 0.533 nan 8.360 nan 0.000 0.459 53 L N -0.179 121.052 121.223 0.014 0.000 2.187 53 L HA -0.130 4.211 4.340 0.001 0.000 0.213 53 L C 2.224 179.086 176.870 -0.013 0.000 1.100 53 L CA 1.220 56.056 54.840 -0.006 0.000 0.765 53 L CB -0.372 41.694 42.059 0.012 0.000 0.904 53 L HN 0.153 nan 8.230 nan 0.000 0.437 54 G N -1.303 107.508 108.800 0.018 0.000 2.939 54 G HA2 -0.047 3.914 3.960 0.001 0.000 0.210 54 G HA3 -0.047 3.914 3.960 0.001 0.000 0.210 54 G C 1.579 176.456 174.900 -0.038 0.000 1.160 54 G CA -0.303 44.802 45.100 0.009 0.000 0.770 54 G HN 0.190 nan 8.290 nan 0.000 0.543 55 R N 0.818 121.300 120.500 -0.029 0.000 2.096 55 R HA -0.119 4.222 4.340 0.001 0.000 0.240 55 R C -0.252 175.999 176.300 -0.082 0.000 1.139 55 R CA 1.727 57.807 56.100 -0.034 0.000 0.952 55 R CB -1.227 29.060 30.300 -0.022 0.000 0.854 55 R HN 0.288 nan 8.270 nan 0.000 0.436 56 P HA -0.137 nan 4.420 nan 0.000 0.218 56 P C 0.398 177.550 177.300 -0.247 0.000 1.148 56 P CA 1.319 64.327 63.100 -0.153 0.000 0.822 56 P CB -0.055 31.547 31.700 -0.164 0.000 0.784 57 D N -0.700 119.473 120.400 -0.379 0.000 2.149 57 D HA -0.059 4.582 4.640 0.001 0.000 0.201 57 D C 1.970 177.843 176.300 -0.712 0.000 0.972 57 D CA 1.246 54.741 54.000 -0.841 0.000 0.835 57 D CB -0.443 39.748 40.800 -1.015 0.000 0.966 57 D HN 0.095 nan 8.370 nan 0.000 0.476 58 A N 1.656 124.320 122.820 -0.259 0.000 1.877 58 A HA -0.204 4.117 4.320 0.001 0.000 0.216 58 A C 2.105 179.694 177.584 0.009 0.000 1.186 58 A CA 1.333 53.371 52.037 0.003 0.000 0.620 58 A CB -0.504 18.556 19.000 0.100 0.000 0.822 58 A HN 0.162 nan 8.150 nan 0.000 0.443 59 E N -1.508 118.677 120.200 -0.026 0.000 2.051 59 E HA -0.224 4.127 4.350 0.001 0.000 0.192 59 E C 1.941 178.567 176.600 0.043 0.000 0.991 59 E CA 1.522 57.933 56.400 0.018 0.000 0.799 59 E CB -0.396 29.306 29.700 0.004 0.000 0.748 59 E HN 0.811 nan 8.360 nan 0.000 0.449 60 Y N 0.384 120.572 120.300 -0.188 0.000 2.070 60 Y HA -0.278 4.273 4.550 0.000 0.000 0.280 60 Y C 2.041 177.925 175.900 -0.027 0.000 1.148 60 Y CA 1.248 59.246 58.100 -0.169 0.000 1.125 60 Y CB -0.065 38.199 38.460 -0.328 0.000 0.975 60 Y HN 0.098 nan 8.280 nan 0.000 0.492 61 W N 0.851 121.951 121.300 -0.333 0.000 2.374 61 W HA -0.133 4.528 4.660 0.002 0.000 0.288 61 W C 1.955 178.363 176.519 -0.184 0.000 1.218 61 W CA 1.265 58.320 57.345 -0.484 0.000 1.245 61 W CB -1.449 27.525 29.460 -0.810 0.000 1.126 61 W HN 0.310 nan 8.180 nan 0.000 0.545 62 N N -0.333 118.476 118.700 0.182 0.000 2.512 62 N HA -0.093 4.647 4.740 0.001 0.000 0.183 62 N C 1.364 176.942 175.510 0.114 0.000 1.073 62 N CA 0.835 54.011 53.050 0.211 0.000 0.911 62 N CB -0.126 38.490 38.487 0.215 0.000 0.964 62 N HN -0.121 nan 8.380 nan 0.000 0.447 63 S N 0.296 116.034 115.700 0.062 0.000 2.603 63 S HA 0.066 4.537 4.470 0.001 0.000 0.220 63 S C 0.098 174.711 174.600 0.021 0.000 0.967 63 S CA 0.461 58.691 58.200 0.049 0.000 0.920 63 S CB 0.210 63.453 63.200 0.071 0.000 0.773 63 S HN 0.245 nan 8.310 nan 0.000 0.529 64 Q N 1.559 121.357 119.800 -0.004 0.000 2.509 64 Q HA 0.267 4.607 4.340 0.001 0.000 0.236 64 Q C 0.801 176.804 176.000 0.006 0.000 1.073 64 Q CA -0.214 55.575 55.803 -0.023 0.000 0.867 64 Q CB 1.098 29.780 28.738 -0.093 0.000 1.181 64 Q HN 0.298 nan 8.270 nan 0.000 0.526 65 K N 2.898 123.308 120.400 0.016 0.000 2.052 65 K HA -0.259 4.062 4.320 0.001 0.000 0.215 65 K C 0.863 177.467 176.600 0.006 0.000 1.053 65 K CA 2.402 58.701 56.287 0.020 0.000 0.934 65 K CB 0.223 32.735 32.500 0.019 0.000 0.717 65 K HN 0.521 nan 8.250 nan 0.000 0.450 66 D N 1.008 121.404 120.400 -0.008 0.000 2.182 66 D HA -0.213 4.428 4.640 0.001 0.000 0.201 66 D C 2.129 178.404 176.300 -0.041 0.000 0.986 66 D CA 0.937 54.924 54.000 -0.021 0.000 0.847 66 D CB -0.484 40.301 40.800 -0.025 0.000 0.942 66 D HN 0.313 nan 8.370 nan 0.000 0.467 67 L N -0.155 121.039 121.223 -0.047 0.000 2.023 67 L HA -0.045 4.295 4.340 0.001 0.000 0.205 67 L C 2.175 179.002 176.870 -0.072 0.000 1.073 67 L CA 1.201 55.996 54.840 -0.076 0.000 0.745 67 L CB -0.788 41.220 42.059 -0.085 0.000 0.900 67 L HN -0.059 nan 8.230 nan 0.000 0.435 68 L N 0.160 121.380 121.223 -0.005 0.000 2.079 68 L HA -0.220 4.121 4.340 0.001 0.000 0.210 68 L C 2.596 179.457 176.870 -0.014 0.000 1.081 68 L CA 1.946 56.793 54.840 0.013 0.000 0.752 68 L CB -1.126 40.993 42.059 0.099 0.000 0.896 68 L HN 0.554 nan 8.230 nan 0.000 0.433 69 E N -1.136 119.057 120.200 -0.011 0.000 2.031 69 E HA -0.272 4.078 4.350 0.001 0.000 0.193 69 E C 2.195 178.773 176.600 -0.036 0.000 0.994 69 E CA 1.206 57.601 56.400 -0.008 0.000 0.800 69 E CB -0.157 29.539 29.700 -0.007 0.000 0.752 69 E HN 0.405 nan 8.360 nan 0.000 0.447 70 Q N 0.334 120.090 119.800 -0.073 0.000 2.061 70 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 70 Q C 2.186 178.105 176.000 -0.135 0.000 0.984 70 Q CA 1.401 57.145 55.803 -0.098 0.000 0.846 70 Q CB -0.062 28.600 28.738 -0.127 0.000 0.902 70 Q HN 0.174 nan 8.270 nan 0.000 0.421 71 R N 0.395 120.752 120.500 -0.237 0.000 2.073 71 R HA -0.053 4.287 4.340 0.001 0.000 0.234 71 R C 2.201 178.439 176.300 -0.103 0.000 1.134 71 R CA 1.197 57.052 56.100 -0.410 0.000 0.952 71 R CB -0.699 28.929 30.300 -1.119 0.000 0.850 71 R HN 0.346 nan 8.270 nan 0.000 0.433 72 R N 0.280 120.801 120.500 0.035 0.000 2.293 72 R HA 0.022 4.363 4.340 0.001 0.000 0.219 72 R C 1.315 177.681 176.300 0.110 0.000 1.091 72 R CA 1.077 57.288 56.100 0.184 0.000 1.004 72 R CB 0.014 30.406 30.300 0.154 0.000 0.865 72 R HN 0.127 nan 8.270 nan 0.000 0.469 73 A N -0.039 122.815 122.820 0.058 0.000 2.508 73 A HA 0.396 4.717 4.320 0.001 0.000 0.257 73 A C 1.723 179.347 177.584 0.065 0.000 1.226 73 A CA 0.219 52.288 52.037 0.054 0.000 0.947 73 A CB 0.403 19.420 19.000 0.028 0.000 1.079 73 A HN 0.219 nan 8.150 nan 0.000 0.531 74 A N 0.316 123.178 122.820 0.071 0.000 2.066 74 A HA 0.090 4.411 4.320 0.001 0.000 0.218 74 A C 2.080 179.786 177.584 0.204 0.000 1.157 74 A CA 1.573 53.676 52.037 0.109 0.000 0.670 74 A CB -0.928 18.092 19.000 0.033 0.000 0.804 74 A HN 1.061 nan 8.150 nan 0.000 0.453 75 V N -1.687 118.328 119.914 0.169 0.000 2.469 75 V HA -0.243 3.878 4.120 0.001 0.000 0.251 75 V C 1.609 177.795 176.094 0.152 0.000 1.064 75 V CA 2.379 64.768 62.300 0.149 0.000 1.066 75 V CB -0.752 31.133 31.823 0.102 0.000 0.667 75 V HN 0.414 nan 8.190 nan 0.000 0.461 76 D N 1.033 121.515 120.400 0.136 0.000 2.320 76 D HA -0.031 4.610 4.640 0.001 0.000 0.228 76 D C 2.542 178.935 176.300 0.155 0.000 0.978 76 D CA 2.176 56.254 54.000 0.129 0.000 0.905 76 D CB -0.720 40.135 40.800 0.091 0.000 1.051 76 D HN 0.666 nan 8.370 nan 0.000 0.471 77 T N -1.892 112.740 114.554 0.130 0.000 2.962 77 T HA -0.155 4.195 4.350 0.001 0.000 0.270 77 T C 1.867 176.679 174.700 0.187 0.000 1.088 77 T CA 0.879 63.045 62.100 0.109 0.000 1.127 77 T CB -0.291 68.601 68.868 0.040 0.000 0.883 77 T HN 0.288 nan 8.240 nan 0.000 0.493 78 Y N -0.412 119.936 120.300 0.079 0.000 2.624 78 Y HA 0.163 4.712 4.550 -0.001 0.000 0.260 78 Y C 2.618 178.638 175.900 0.200 0.000 1.090 78 Y CA -0.105 58.054 58.100 0.098 0.000 1.347 78 Y CB -0.217 38.258 38.460 0.025 0.000 1.349 78 Y HN 0.171 nan 8.280 nan 0.000 0.502 79 c N 1.621 120.306 118.600 0.142 0.000 2.440 79 c HA -0.141 4.429 4.570 0.001 0.000 0.282 79 c C 2.649 176.951 174.090 0.353 0.000 1.223 79 c CA 1.695 58.106 56.329 0.137 0.000 1.744 79 c CB -1.246 41.336 42.510 0.120 0.000 2.061 79 c HN 0.554 nan 8.230 nan 0.000 0.456 80 R N -0.604 120.087 120.500 0.318 0.000 2.105 80 R HA -0.164 4.177 4.340 0.001 0.000 0.239 80 R C 2.111 178.509 176.300 0.162 0.000 1.135 80 R CA 1.859 58.105 56.100 0.243 0.000 0.967 80 R CB -0.537 29.857 30.300 0.155 0.000 0.861 80 R HN 0.750 nan 8.270 nan 0.000 0.442 81 H N 0.812 119.942 119.070 0.099 0.000 2.321 81 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 81 H C 1.647 176.997 175.328 0.037 0.000 1.087 81 H CA 1.990 58.077 56.048 0.065 0.000 1.319 81 H CB -0.004 29.798 29.762 0.067 0.000 1.379 81 H HN 0.103 nan 8.280 nan 0.000 0.501 82 N N -0.416 118.281 118.700 -0.006 0.000 2.309 82 N HA -0.170 4.571 4.740 0.001 0.000 0.182 82 N C 1.599 177.015 175.510 -0.156 0.000 1.018 82 N CA 1.058 54.049 53.050 -0.100 0.000 0.876 82 N CB -0.580 37.851 38.487 -0.093 0.000 0.972 82 N HN 0.466 nan 8.380 nan 0.000 0.434 83 Y N 1.444 121.586 120.300 -0.263 0.000 2.114 83 Y HA -0.105 4.446 4.550 0.001 0.000 0.284 83 Y C 2.384 178.078 175.900 -0.344 0.000 1.143 83 Y CA 1.955 59.801 58.100 -0.423 0.000 1.135 83 Y CB -0.714 37.361 38.460 -0.643 0.000 0.980 83 Y HN 0.025 nan 8.280 nan 0.000 0.499 84 G N -0.583 108.208 108.800 -0.015 0.000 2.418 84 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 84 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 84 G C 1.801 176.578 174.900 -0.206 0.000 1.158 84 G CA 1.308 46.359 45.100 -0.082 0.000 0.771 84 G HN 0.365 nan 8.290 nan 0.000 0.545 85 V N 1.062 120.809 119.914 -0.279 0.000 2.278 85 V HA -0.126 3.994 4.120 0.001 0.000 0.251 85 V C 2.683 178.662 176.094 -0.192 0.000 1.062 85 V CA 2.252 64.419 62.300 -0.222 0.000 1.038 85 V CB -0.568 31.128 31.823 -0.211 0.000 0.646 85 V HN 0.494 nan 8.190 nan 0.000 0.447 86 G N -2.029 106.551 108.800 -0.366 0.000 3.324 86 G HA2 0.062 4.022 3.960 0.001 0.000 0.251 86 G HA3 0.062 4.022 3.960 0.001 0.000 0.251 86 G C 1.133 175.435 174.900 -0.997 0.000 1.072 86 G CA 0.401 45.028 45.100 -0.789 0.000 0.787 86 G HN 0.500 nan 8.290 nan 0.000 0.537 87 E N 1.562 121.379 120.200 -0.640 0.000 2.114 87 E HA -0.257 4.093 4.350 0.001 0.000 0.199 87 E C 2.611 178.954 176.600 -0.428 0.000 1.008 87 E CA 1.779 57.833 56.400 -0.577 0.000 0.810 87 E CB -0.034 29.435 29.700 -0.385 0.000 0.739 87 E HN 0.486 nan 8.360 nan 0.000 0.456 88 S N 0.025 115.537 115.700 -0.313 0.000 2.419 88 S HA -0.182 4.288 4.470 0.001 0.000 0.235 88 S C 1.552 176.086 174.600 -0.109 0.000 1.019 88 S CA 1.285 59.394 58.200 -0.151 0.000 0.982 88 S CB -0.575 62.600 63.200 -0.042 0.000 0.789 88 S HN 0.501 nan 8.310 nan 0.000 0.490 89 F N 1.058 120.899 119.950 -0.181 0.000 2.688 89 F HA 0.509 5.038 4.527 0.003 0.000 0.310 89 F C 1.305 176.914 175.800 -0.318 0.000 1.098 89 F CA -0.016 57.837 58.000 -0.246 0.000 1.228 89 F CB -0.270 38.555 39.000 -0.292 0.000 1.042 89 F HN 0.283 nan 8.300 nan 0.000 0.557 90 T N -3.169 111.088 114.554 -0.494 0.000 3.330 90 T HA 0.139 4.490 4.350 0.001 0.000 0.240 90 T C 1.548 176.238 174.700 -0.017 0.000 0.988 90 T CA 0.937 62.899 62.100 -0.231 0.000 1.253 90 T CB -0.770 67.912 68.868 -0.311 0.000 1.163 90 T HN -0.033 nan 8.240 nan 0.000 0.382 91 V N 2.239 122.039 119.914 -0.190 0.000 2.343 91 V HA -0.065 4.055 4.120 0.001 0.000 0.247 91 V C 2.476 178.567 176.094 -0.005 0.000 1.051 91 V CA 1.547 63.782 62.300 -0.108 0.000 1.036 91 V CB -0.773 30.886 31.823 -0.274 0.000 0.654 91 V HN 0.459 nan 8.190 nan 0.000 0.451 92 Q N -0.114 119.656 119.800 -0.051 0.000 2.365 92 Q HA 0.125 4.466 4.340 0.001 0.000 0.203 92 Q C 1.056 177.087 176.000 0.053 0.000 0.929 92 Q CA -0.009 55.795 55.803 0.002 0.000 0.948 92 Q CB -0.134 28.586 28.738 -0.031 0.000 1.043 92 Q HN 0.589 nan 8.270 nan 0.000 0.505 93 R N 1.361 121.917 120.500 0.095 0.000 2.491 93 R HA 0.176 4.516 4.340 0.001 0.000 0.283 93 R C -0.564 175.907 176.300 0.286 0.000 1.072 93 R CA 0.182 56.354 56.100 0.119 0.000 1.048 93 R CB 0.555 30.843 30.300 -0.020 0.000 0.983 93 R HN -0.084 nan 8.270 nan 0.000 0.450 94 R N 3.604 124.246 120.500 0.235 0.000 2.508 94 R HA 0.304 4.645 4.340 0.001 0.000 0.283 94 R C -1.650 174.803 176.300 0.256 0.000 1.120 94 R CA -0.794 55.490 56.100 0.307 0.000 0.958 94 R CB 2.273 32.703 30.300 0.216 0.000 1.215 94 R HN 0.330 nan 8.270 nan 0.000 0.427 95 V N 2.054 122.163 119.914 0.325 0.000 2.483 95 V HA 0.219 4.339 4.120 0.001 0.000 0.297 95 V C 0.286 176.488 176.094 0.181 0.000 1.027 95 V CA -0.879 61.550 62.300 0.215 0.000 0.855 95 V CB 1.925 33.868 31.823 0.200 0.000 0.995 95 V HN 0.671 nan 8.190 nan 0.000 0.424 96 E N 6.977 127.249 120.200 0.121 0.000 2.415 96 E HA 0.119 4.469 4.350 0.001 0.000 0.263 96 E C -2.181 174.441 176.600 0.036 0.000 0.995 96 E CA -1.214 55.227 56.400 0.067 0.000 0.915 96 E CB 0.973 30.709 29.700 0.060 0.000 0.951 96 E HN 0.440 nan 8.360 nan 0.000 0.449 97 P HA 0.076 nan 4.420 nan 0.000 0.280 97 P C -1.210 176.093 177.300 0.004 0.000 1.244 97 P CA -0.064 63.026 63.100 -0.018 0.000 0.784 97 P CB 0.779 32.309 31.700 -0.283 0.000 0.913 98 K N 2.650 123.083 120.400 0.054 0.000 2.248 98 K HA 0.380 4.701 4.320 0.001 0.000 0.281 98 K C -1.020 175.598 176.600 0.030 0.000 1.054 98 K CA -0.620 55.692 56.287 0.041 0.000 0.903 98 K CB 0.515 33.048 32.500 0.056 0.000 1.077 98 K HN 0.212 nan 8.250 nan 0.000 0.474 99 V N 3.484 123.404 119.914 0.010 0.000 2.495 99 V HA 0.499 4.619 4.120 0.001 0.000 0.298 99 V C -0.546 175.569 176.094 0.036 0.000 1.031 99 V CA -0.761 61.539 62.300 -0.000 0.000 0.871 99 V CB 1.525 33.321 31.823 -0.045 0.000 0.988 99 V HN 0.989 nan 8.190 nan 0.000 0.432 100 T N 1.087 115.681 114.554 0.067 0.000 3.395 100 T HA 0.526 4.876 4.350 0.001 0.000 0.330 100 T C -0.980 173.844 174.700 0.206 0.000 1.076 100 T CA -0.534 61.640 62.100 0.124 0.000 1.070 100 T CB 1.199 70.133 68.868 0.111 0.000 1.119 100 T HN 0.637 nan 8.240 nan 0.000 0.462 101 V N 5.155 125.194 119.914 0.209 0.000 2.743 101 V HA 0.954 5.074 4.120 0.001 0.000 0.301 101 V C -1.287 174.962 176.094 0.258 0.000 1.057 101 V CA -0.392 62.019 62.300 0.185 0.000 1.006 101 V CB 0.984 32.917 31.823 0.183 0.000 1.024 101 V HN 1.172 nan 8.190 nan 0.000 0.473 102 Y N 3.252 123.453 120.300 -0.164 0.000 2.620 102 Y HA 0.769 5.319 4.550 0.001 0.000 0.331 102 Y C -3.257 172.408 175.900 -0.391 0.000 1.173 102 Y CA -2.452 55.476 58.100 -0.288 0.000 1.076 102 Y CB 0.887 39.307 38.460 -0.066 0.000 1.336 102 Y HN 0.513 nan 8.280 nan 0.000 0.459 103 P HA 0.499 nan 4.420 nan 0.000 0.278 103 P C -0.848 176.368 177.300 -0.140 0.000 1.258 103 P CA -0.314 62.570 63.100 -0.360 0.000 0.811 103 P CB 2.137 33.686 31.700 -0.250 0.000 1.063 104 S N -0.311 115.304 115.700 -0.141 0.000 2.618 104 S HA 0.518 4.988 4.470 0.001 0.000 0.277 104 S C -0.583 173.994 174.600 -0.037 0.000 1.138 104 S CA -0.977 57.194 58.200 -0.048 0.000 0.844 104 S CB 1.332 64.489 63.200 -0.072 0.000 1.127 104 S HN 0.165 nan 8.310 nan 0.000 0.474 105 K N 1.879 122.276 120.400 -0.005 0.000 2.276 105 K HA 0.325 4.646 4.320 0.001 0.000 0.283 105 K C 1.230 177.820 176.600 -0.016 0.000 1.044 105 K CA 0.182 56.465 56.287 -0.006 0.000 0.944 105 K CB 1.221 33.727 32.500 0.010 0.000 1.012 105 K HN 0.941 nan 8.250 nan 0.000 0.472 106 T N -0.420 114.120 114.554 -0.022 0.000 3.044 106 T HA 0.060 4.410 4.350 0.001 0.000 0.255 106 T C 0.625 175.316 174.700 -0.015 0.000 1.073 106 T CA 0.477 62.562 62.100 -0.025 0.000 1.125 106 T CB 0.387 69.234 68.868 -0.034 0.000 0.908 106 T HN 0.523 nan 8.240 nan 0.000 0.480 114 L N 2.346 123.469 121.223 -0.167 0.000 2.565 114 L HA 0.543 4.883 4.340 0.001 0.000 0.261 114 L C -1.840 174.859 176.870 -0.285 0.000 0.932 114 L CA -0.496 54.221 54.840 -0.204 0.000 0.878 114 L CB 1.800 43.775 42.059 -0.140 0.000 1.333 114 L HN 0.491 nan 8.230 nan 0.000 0.409 115 L N 4.556 125.560 121.223 -0.366 0.000 2.319 115 L HA 0.838 5.178 4.340 0.001 0.000 0.267 115 L C -0.947 175.773 176.870 -0.249 0.000 1.011 115 L CA -0.510 54.063 54.840 -0.445 0.000 0.818 115 L CB 2.236 43.877 42.059 -0.696 0.000 1.316 115 L HN 0.326 nan 8.230 nan 0.000 0.432 116 V N 0.140 119.886 119.914 -0.282 0.000 2.686 116 V HA 0.376 4.496 4.120 0.001 0.000 0.306 116 V C 0.273 176.273 176.094 -0.158 0.000 1.065 116 V CA -0.635 61.543 62.300 -0.203 0.000 0.894 116 V CB 0.623 32.158 31.823 -0.480 0.000 1.004 116 V HN 0.992 nan 8.190 nan 0.000 0.424 117 c N 3.528 122.083 118.600 -0.074 0.000 2.543 117 c HA 0.260 4.831 4.570 0.001 0.000 0.281 117 c C 1.624 175.655 174.090 -0.098 0.000 1.276 117 c CA 1.470 57.648 56.329 -0.252 0.000 1.700 117 c CB -0.190 41.931 42.510 -0.648 0.000 2.093 117 c HN 2.347 nan 8.230 nan 0.000 0.488 118 S N -0.699 114.967 115.700 -0.057 0.000 3.530 118 S HA -0.150 4.320 4.470 0.001 0.000 0.618 118 S C -0.890 173.738 174.600 0.047 0.000 0.591 118 S CA 0.444 58.680 58.200 0.060 0.000 1.420 118 S CB -1.260 62.080 63.200 0.233 0.000 0.954 118 S HN 1.718 nan 8.310 nan 0.000 0.956 119 V N 6.041 125.980 119.914 0.041 0.000 2.409 119 V HA 0.919 5.040 4.120 0.001 0.000 0.291 119 V C 0.041 176.276 176.094 0.235 0.000 1.020 119 V CA 0.682 63.005 62.300 0.039 0.000 0.848 119 V CB 1.772 33.506 31.823 -0.149 0.000 0.990 119 V HN 1.615 nan 8.190 nan 0.000 0.430 120 S N 4.148 119.989 115.700 0.235 0.000 2.632 120 S HA 0.824 5.295 4.470 0.001 0.000 0.289 120 S C 0.664 175.416 174.600 0.254 0.000 1.115 120 S CA 0.018 58.378 58.200 0.266 0.000 0.889 120 S CB 1.588 64.871 63.200 0.138 0.000 1.116 120 S HN 2.568 nan 8.310 nan 0.000 0.486 121 G N 0.694 109.579 108.800 0.142 0.000 2.179 121 G HA2 -0.206 3.755 3.960 0.001 0.000 0.257 121 G HA3 -0.206 3.755 3.960 0.001 0.000 0.257 121 G C -0.226 174.760 174.900 0.144 0.000 1.010 121 G CA 0.654 45.808 45.100 0.090 0.000 0.736 121 G HN 1.586 nan 8.290 nan 0.000 0.513 122 F N -1.447 118.545 119.950 0.070 0.000 2.432 122 F HA 0.873 5.401 4.527 0.002 0.000 0.329 122 F C -0.317 175.660 175.800 0.295 0.000 1.076 122 F CA -2.467 55.541 58.000 0.013 0.000 1.018 122 F CB 1.302 40.104 39.000 -0.329 0.000 1.201 122 F HN 0.146 nan 8.300 nan 0.000 0.489 123 Y N 2.486 122.996 120.300 0.350 0.000 2.436 123 Y HA 0.477 5.028 4.550 0.002 0.000 0.327 123 Y C -2.908 173.334 175.900 0.571 0.000 1.138 123 Y CA -2.581 55.810 58.100 0.486 0.000 1.042 123 Y CB 2.179 40.846 38.460 0.345 0.000 1.302 123 Y HN 0.428 nan 8.280 nan 0.000 0.439 124 P HA 0.179 nan 4.420 nan 0.000 0.291 124 P C 0.363 177.573 177.300 -0.151 0.000 1.287 124 P CA 0.924 63.730 63.100 -0.490 0.000 0.767 124 P CB 0.677 32.198 31.700 -0.299 0.000 1.290 125 G N -1.699 106.674 108.800 -0.712 0.000 2.986 125 G HA2 -0.015 3.946 3.960 0.001 0.000 0.213 125 G HA3 -0.015 3.946 3.960 0.001 0.000 0.213 125 G C 0.461 175.196 174.900 -0.276 0.000 1.156 125 G CA 0.309 44.784 45.100 -1.041 0.000 0.763 125 G HN 0.482 nan 8.290 nan 0.000 0.547 126 S N 0.461 116.044 115.700 -0.196 0.000 2.430 126 S HA 0.555 5.026 4.470 0.001 0.000 0.282 126 S C -0.421 174.134 174.600 -0.074 0.000 1.186 126 S CA -0.342 57.774 58.200 -0.140 0.000 1.060 126 S CB -0.023 63.078 63.200 -0.166 0.000 0.966 126 S HN 0.251 nan 8.310 nan 0.000 0.501 127 I N 3.527 124.066 120.570 -0.052 0.000 3.004 127 I HA 0.456 4.627 4.170 0.001 0.000 0.305 127 I C -1.389 174.671 176.117 -0.095 0.000 1.312 127 I CA -0.609 60.644 61.300 -0.079 0.000 0.992 127 I CB 2.166 40.028 38.000 -0.229 0.000 1.282 127 I HN 0.527 nan 8.210 nan 0.000 0.449 128 E N 4.660 124.802 120.200 -0.097 0.000 2.224 128 E HA 0.522 4.873 4.350 0.001 0.000 0.265 128 E C -1.570 174.975 176.600 -0.092 0.000 0.878 128 E CA -0.714 55.642 56.400 -0.073 0.000 0.759 128 E CB 2.823 32.499 29.700 -0.041 0.000 1.164 128 E HN 0.233 nan 8.360 nan 0.000 0.414 129 V N 4.198 124.054 119.914 -0.096 0.000 2.378 129 V HA 0.407 4.528 4.120 0.001 0.000 0.288 129 V C -0.285 175.753 176.094 -0.093 0.000 1.016 129 V CA -0.842 61.377 62.300 -0.136 0.000 0.840 129 V CB 1.259 32.964 31.823 -0.196 0.000 0.994 129 V HN 0.532 nan 8.190 nan 0.000 0.431 130 R N 3.304 123.786 120.500 -0.031 0.000 2.387 130 R HA 0.345 4.685 4.340 0.001 0.000 0.314 130 R C -1.219 175.165 176.300 0.140 0.000 0.958 130 R CA -0.401 55.748 56.100 0.080 0.000 0.846 130 R CB 1.938 32.446 30.300 0.347 0.000 1.147 130 R HN 0.718 nan 8.270 nan 0.000 0.447 131 W N 3.562 124.847 121.300 -0.026 0.000 2.316 131 W HA 0.338 4.999 4.660 0.001 0.000 0.308 131 W C -0.572 175.885 176.519 -0.102 0.000 1.106 131 W CA -0.426 56.929 57.345 0.017 0.000 1.262 131 W CB 0.779 30.221 29.460 -0.029 0.000 1.233 131 W HN 0.389 nan 8.180 nan 0.000 0.447 132 F N 2.906 123.168 119.950 0.520 0.000 2.508 132 F HA 0.433 4.961 4.527 0.001 0.000 0.325 132 F C 0.312 176.269 175.800 0.260 0.000 1.090 132 F CA -1.236 56.940 58.000 0.293 0.000 0.945 132 F CB 1.875 40.990 39.000 0.192 0.000 1.156 132 F HN 0.144 nan 8.300 nan 0.000 0.463 133 R N 4.059 124.720 120.500 0.268 0.000 2.396 133 R HA 0.201 4.542 4.340 0.001 0.000 0.292 133 R C -0.436 175.882 176.300 0.030 0.000 1.240 133 R CA -0.408 55.707 56.100 0.026 0.000 1.270 133 R CB -0.120 30.128 30.300 -0.086 0.000 1.108 133 R HN 0.852 nan 8.270 nan 0.000 0.573 134 N N 2.624 121.360 118.700 0.061 0.000 2.726 134 N HA -0.268 4.472 4.740 0.001 0.000 0.287 134 N C 0.385 175.938 175.510 0.072 0.000 1.052 134 N CA 1.427 54.505 53.050 0.047 0.000 0.805 134 N CB -1.087 37.384 38.487 -0.026 0.000 0.944 134 N HN 0.952 nan 8.380 nan 0.000 0.574 135 G N 0.531 109.424 108.800 0.154 0.000 2.953 135 G HA2 -0.311 3.649 3.960 0.001 0.000 0.201 135 G HA3 -0.311 3.649 3.960 0.001 0.000 0.201 135 G C 0.064 175.113 174.900 0.247 0.000 1.501 135 G CA 0.492 45.685 45.100 0.156 0.000 1.094 135 G HN 0.985 nan 8.290 nan 0.000 0.555 136 Q N 0.965 120.864 119.800 0.165 0.000 2.370 136 Q HA 0.687 5.027 4.340 0.001 0.000 0.186 136 Q C -0.071 175.933 176.000 0.006 0.000 1.093 136 Q CA 0.210 56.069 55.803 0.092 0.000 1.142 136 Q CB 0.706 29.459 28.738 0.025 0.000 1.175 136 Q HN 0.478 nan 8.270 nan 0.000 0.625 137 E N 0.216 120.316 120.200 -0.167 0.000 2.528 137 E HA 0.161 4.511 4.350 0.001 0.000 0.277 137 E C -1.377 175.102 176.600 -0.202 0.000 0.980 137 E CA -0.359 55.784 56.400 -0.429 0.000 0.796 137 E CB 1.251 30.549 29.700 -0.669 0.000 1.427 137 E HN 0.576 nan 8.360 nan 0.000 0.394 138 E N 2.651 122.783 120.200 -0.113 0.000 2.438 138 E HA 0.005 4.356 4.350 0.001 0.000 0.261 138 E C 0.091 176.660 176.600 -0.051 0.000 1.103 138 E CA 0.893 57.257 56.400 -0.061 0.000 0.959 138 E CB 0.695 30.361 29.700 -0.057 0.000 0.958 138 E HN 0.557 nan 8.360 nan 0.000 0.447 139 K N 1.006 121.384 120.400 -0.037 0.000 2.591 139 K HA 0.212 4.533 4.320 0.001 0.000 0.207 139 K C 1.014 177.604 176.600 -0.016 0.000 1.711 139 K CA 0.505 56.779 56.287 -0.021 0.000 1.059 139 K CB 0.550 33.031 32.500 -0.032 0.000 1.449 139 K HN 0.353 nan 8.250 nan 0.000 0.605 140 A N 0.953 123.758 122.820 -0.026 0.000 1.935 140 A HA 0.093 4.413 4.320 0.001 0.000 0.214 140 A C 1.957 179.523 177.584 -0.030 0.000 1.178 140 A CA 1.649 53.671 52.037 -0.025 0.000 0.640 140 A CB -0.469 18.515 19.000 -0.026 0.000 0.825 140 A HN 0.277 nan 8.150 nan 0.000 0.447 141 G N -0.779 107.993 108.800 -0.047 0.000 3.042 141 G HA2 0.348 4.309 3.960 0.001 0.000 0.212 141 G HA3 0.348 4.309 3.960 0.001 0.000 0.212 141 G C 0.290 175.160 174.900 -0.050 0.000 1.166 141 G CA 0.213 45.274 45.100 -0.066 0.000 0.767 141 G HN 0.213 nan 8.290 nan 0.000 0.546 142 V N 0.913 120.825 119.914 -0.005 0.000 2.521 142 V HA 0.389 4.509 4.120 0.001 0.000 0.286 142 V C -0.056 176.068 176.094 0.050 0.000 1.034 142 V CA -0.308 62.036 62.300 0.074 0.000 1.045 142 V CB 1.310 33.210 31.823 0.129 0.000 0.974 142 V HN -0.011 nan 8.190 nan 0.000 0.480 143 V N 4.940 124.891 119.914 0.062 0.000 2.623 143 V HA 0.702 4.822 4.120 0.001 0.000 0.304 143 V C -0.386 175.733 176.094 0.042 0.000 1.054 143 V CA 0.011 62.332 62.300 0.034 0.000 0.882 143 V CB 2.388 34.219 31.823 0.012 0.000 1.002 143 V HN 0.892 nan 8.190 nan 0.000 0.424 144 S N 3.089 118.806 115.700 0.029 0.000 2.537 144 S HA 0.515 4.985 4.470 0.001 0.000 0.301 144 S C 1.092 175.706 174.600 0.023 0.000 1.092 144 S CA 0.173 58.388 58.200 0.025 0.000 1.048 144 S CB 1.849 65.059 63.200 0.017 0.000 1.053 144 S HN 1.219 nan 8.310 nan 0.000 0.501 145 T N 0.890 115.461 114.554 0.028 0.000 3.113 145 T HA 0.454 4.805 4.350 0.001 0.000 0.256 145 T C 1.064 175.786 174.700 0.035 0.000 1.131 145 T CA 0.609 62.727 62.100 0.031 0.000 1.074 145 T CB -0.875 68.015 68.868 0.037 0.000 0.944 145 T HN 1.608 nan 8.240 nan 0.000 0.516 146 G N 0.965 109.787 108.800 0.037 0.000 2.746 146 G HA2 0.008 3.969 3.960 0.001 0.000 0.685 146 G HA3 0.008 3.969 3.960 0.001 0.000 0.685 146 G C -0.839 174.100 174.900 0.065 0.000 1.350 146 G CA -0.583 44.541 45.100 0.039 0.000 0.837 146 G HN 0.594 nan 8.290 nan 0.000 0.564 147 L N 0.133 121.395 121.223 0.065 0.000 2.453 147 L HA 0.611 4.952 4.340 0.001 0.000 0.272 147 L C 0.683 177.635 176.870 0.138 0.000 1.182 147 L CA 0.293 55.195 54.840 0.104 0.000 0.858 147 L CB 0.427 42.499 42.059 0.021 0.000 1.120 147 L HN 0.452 nan 8.230 nan 0.000 0.474 148 I N 4.785 125.469 120.570 0.189 0.000 2.411 148 I HA 0.254 4.424 4.170 0.001 0.000 0.284 148 I C -0.353 175.838 176.117 0.124 0.000 1.012 148 I CA -0.561 60.819 61.300 0.134 0.000 1.119 148 I CB 1.498 39.545 38.000 0.079 0.000 1.261 148 I HN 0.580 nan 8.210 nan 0.000 0.448 149 Q N 5.043 124.875 119.800 0.052 0.000 2.295 149 Q HA 0.206 4.546 4.340 0.001 0.000 0.259 149 Q C 0.615 176.477 176.000 -0.231 0.000 0.976 149 Q CA -0.266 55.384 55.803 -0.255 0.000 0.923 149 Q CB 0.922 29.531 28.738 -0.215 0.000 1.185 149 Q HN 0.518 nan 8.270 nan 0.000 0.410 150 N N 2.684 121.206 118.700 -0.296 0.000 2.457 150 N HA 0.002 4.742 4.740 0.001 0.000 0.180 150 N C 0.914 176.331 175.510 -0.155 0.000 1.050 150 N CA 0.987 53.932 53.050 -0.176 0.000 0.906 150 N CB 0.505 38.902 38.487 -0.149 0.000 0.968 150 N HN 0.892 nan 8.380 nan 0.000 0.445 151 G N 1.353 110.024 108.800 -0.215 0.000 2.234 151 G HA2 -0.255 3.705 3.960 0.001 0.000 0.235 151 G HA3 -0.255 3.705 3.960 0.001 0.000 0.235 151 G C 0.129 174.961 174.900 -0.114 0.000 0.997 151 G CA 0.443 45.444 45.100 -0.164 0.000 0.623 151 G HN 0.523 nan 8.290 nan 0.000 0.514 152 D N -1.150 119.202 120.400 -0.079 0.000 2.615 152 D HA 0.306 4.947 4.640 0.001 0.000 0.236 152 D C 0.622 177.022 176.300 0.166 0.000 1.233 152 D CA -0.935 53.095 54.000 0.050 0.000 0.829 152 D CB -0.878 39.933 40.800 0.019 0.000 1.024 152 D HN 0.686 nan 8.370 nan 0.000 0.490 153 W N 0.367 121.556 121.300 -0.185 0.000 4.301 153 W HA -0.222 4.438 4.660 0.000 0.000 0.360 153 W C -0.134 176.311 176.519 -0.123 0.000 1.371 153 W CA 0.896 58.119 57.345 -0.202 0.000 0.781 153 W CB -2.550 26.736 29.460 -0.288 0.000 2.488 153 W HN 0.337 nan 8.180 nan 0.000 1.350 154 T N -3.266 111.232 114.554 -0.095 0.000 2.868 154 T HA 0.817 5.168 4.350 0.001 0.000 0.306 154 T C -0.667 173.719 174.700 -0.523 0.000 1.224 154 T CA -1.000 61.029 62.100 -0.118 0.000 1.012 154 T CB 2.278 71.117 68.868 -0.048 0.000 1.221 154 T HN -0.048 nan 8.240 nan 0.000 0.499 155 F N 0.629 120.277 119.950 -0.504 0.000 2.618 155 F HA 0.789 5.317 4.527 0.002 0.000 0.332 155 F C 0.000 175.347 175.800 -0.755 0.000 1.061 155 F CA -0.704 56.854 58.000 -0.738 0.000 0.974 155 F CB 2.316 40.617 39.000 -1.165 0.000 1.310 155 F HN 0.942 nan 8.300 nan 0.000 0.491 156 Q N -0.156 119.588 119.800 -0.094 0.000 2.438 156 Q HA 0.619 4.960 4.340 0.001 0.000 0.272 156 Q C -1.702 174.459 176.000 0.268 0.000 0.994 156 Q CA -0.933 54.992 55.803 0.202 0.000 0.887 156 Q CB 2.369 31.173 28.738 0.110 0.000 1.432 156 Q HN 0.639 nan 8.270 nan 0.000 0.392 157 T N 1.843 116.585 114.554 0.313 0.000 2.923 157 T HA 0.570 4.921 4.350 0.001 0.000 0.311 157 T C -1.709 173.055 174.700 0.106 0.000 1.183 157 T CA -0.622 61.589 62.100 0.185 0.000 1.020 157 T CB 1.287 70.267 68.868 0.186 0.000 1.165 157 T HN 0.585 nan 8.240 nan 0.000 0.482 158 L N 4.270 125.532 121.223 0.064 0.000 2.316 158 L HA 0.591 4.931 4.340 0.001 0.000 0.280 158 L C -0.620 176.253 176.870 0.006 0.000 1.006 158 L CA -1.138 53.719 54.840 0.028 0.000 0.836 158 L CB 1.903 43.986 42.059 0.039 0.000 1.221 158 L HN 0.406 nan 8.230 nan 0.000 0.418 159 V N 4.579 124.472 119.914 -0.035 0.000 2.318 159 V HA 0.360 4.480 4.120 0.001 0.000 0.271 159 V C 0.587 176.754 176.094 0.121 0.000 1.030 159 V CA -0.214 62.078 62.300 -0.013 0.000 0.844 159 V CB 1.161 32.898 31.823 -0.143 0.000 1.015 159 V HN 0.748 nan 8.190 nan 0.000 0.460 160 M N 4.593 124.288 119.600 0.159 0.000 2.219 160 M HA 0.644 5.124 4.480 0.001 0.000 0.280 160 M C -0.827 175.621 176.300 0.247 0.000 1.189 160 M CA -0.685 54.726 55.300 0.184 0.000 1.010 160 M CB 1.253 33.865 32.600 0.021 0.000 1.422 160 M HN 0.436 nan 8.290 nan 0.000 0.504 161 L N 0.817 122.006 121.223 -0.056 0.000 2.562 161 L HA 0.350 4.690 4.340 0.001 0.000 0.266 161 L C -1.050 175.609 176.870 -0.352 0.000 0.949 161 L CA -0.314 54.312 54.840 -0.357 0.000 0.879 161 L CB 1.792 43.159 42.059 -1.154 0.000 1.278 161 L HN 0.508 nan 8.230 nan 0.000 0.404 162 E N 2.324 122.379 120.200 -0.242 0.000 2.384 162 E HA 0.357 4.708 4.350 0.001 0.000 0.266 162 E C -0.408 176.041 176.600 -0.253 0.000 1.012 162 E CA 0.158 56.441 56.400 -0.196 0.000 0.901 162 E CB 1.112 30.738 29.700 -0.123 0.000 0.967 162 E HN 0.600 nan 8.360 nan 0.000 0.435 163 T N -0.101 114.314 114.554 -0.232 0.000 2.956 163 T HA 0.414 4.764 4.350 0.001 0.000 0.312 163 T C -1.194 173.437 174.700 -0.116 0.000 1.151 163 T CA -0.770 61.188 62.100 -0.238 0.000 1.024 163 T CB 0.903 69.487 68.868 -0.473 0.000 1.140 163 T HN 0.200 nan 8.240 nan 0.000 0.473 164 V N 3.340 123.236 119.914 -0.029 0.000 2.384 164 V HA 0.602 4.723 4.120 0.001 0.000 0.257 164 V C -2.280 173.869 176.094 0.093 0.000 0.969 164 V CA -1.502 60.809 62.300 0.017 0.000 0.910 164 V CB 0.046 31.876 31.823 0.012 0.000 1.150 164 V HN 0.749 nan 8.190 nan 0.000 0.481 165 P HA 0.473 nan 4.420 nan 0.000 0.274 165 P C -0.577 176.811 177.300 0.148 0.000 1.237 165 P CA -0.250 63.001 63.100 0.252 0.000 0.793 165 P CB 1.429 33.331 31.700 0.337 0.000 0.977 166 R N -0.249 120.329 120.500 0.130 0.000 2.744 166 R HA 0.534 4.874 4.340 0.001 0.000 0.279 166 R C -0.356 175.978 176.300 0.055 0.000 0.977 166 R CA -0.830 55.310 56.100 0.067 0.000 0.906 166 R CB 1.097 31.418 30.300 0.035 0.000 1.197 166 R HN 0.369 nan 8.270 nan 0.000 0.463 167 S N 0.546 116.265 115.700 0.032 0.000 2.558 167 S HA 0.299 4.769 4.470 0.001 0.000 0.287 167 S C 1.300 175.895 174.600 -0.009 0.000 1.321 167 S CA 1.709 59.914 58.200 0.009 0.000 1.048 167 S CB 0.134 63.333 63.200 -0.001 0.000 0.844 167 S HN 1.119 nan 8.310 nan 0.000 0.512 168 G N 2.792 111.575 108.800 -0.029 0.000 2.253 168 G HA2 -0.206 3.754 3.960 0.001 0.000 0.251 168 G HA3 -0.206 3.754 3.960 0.001 0.000 0.251 168 G C -0.005 174.865 174.900 -0.049 0.000 0.998 168 G CA 0.340 45.417 45.100 -0.038 0.000 0.621 168 G HN 0.738 nan 8.290 nan 0.000 0.524 169 E N -0.081 120.090 120.200 -0.049 0.000 2.404 169 E HA 0.390 4.740 4.350 0.001 0.000 0.261 169 E C -0.177 176.360 176.600 -0.105 0.000 1.074 169 E CA 0.284 56.615 56.400 -0.115 0.000 0.917 169 E CB 1.624 31.217 29.700 -0.179 0.000 0.965 169 E HN 0.200 nan 8.360 nan 0.000 0.433 170 V N 3.792 123.614 119.914 -0.154 0.000 2.276 170 V HA 0.130 4.251 4.120 0.001 0.000 0.268 170 V C -1.086 175.012 176.094 0.006 0.000 1.032 170 V CA -0.635 61.645 62.300 -0.032 0.000 0.810 170 V CB -0.397 31.423 31.823 -0.005 0.000 1.060 170 V HN 0.501 nan 8.190 nan 0.000 0.446 171 Y N 2.602 123.051 120.300 0.248 0.000 2.335 171 Y HA 0.521 5.072 4.550 0.001 0.000 0.331 171 Y C 1.080 177.238 175.900 0.429 0.000 1.094 171 Y CA -0.071 58.213 58.100 0.306 0.000 1.253 171 Y CB 1.494 40.122 38.460 0.281 0.000 1.203 171 Y HN 0.640 nan 8.280 nan 0.000 0.508 172 T N 0.435 115.364 114.554 0.625 0.000 2.886 172 T HA 0.472 4.822 4.350 0.001 0.000 0.292 172 T C -1.081 173.956 174.700 0.562 0.000 1.012 172 T CA -0.897 61.510 62.100 0.513 0.000 0.982 172 T CB 1.085 70.117 68.868 0.274 0.000 1.018 172 T HN 0.758 nan 8.240 nan 0.000 0.451 173 c N 4.244 122.977 118.600 0.223 0.000 2.329 173 c HA 0.738 5.309 4.570 0.001 0.000 0.329 173 c C -0.276 173.770 174.090 -0.073 0.000 1.275 173 c CA -0.197 56.019 56.329 -0.189 0.000 1.726 173 c CB 0.387 42.499 42.510 -0.662 0.000 2.291 173 c HN 1.071 nan 8.230 nan 0.000 0.514 174 Q N 4.020 123.804 119.800 -0.027 0.000 2.375 174 Q HA 0.754 5.094 4.340 0.001 0.000 0.271 174 Q C -1.386 174.578 176.000 -0.059 0.000 1.074 174 Q CA -0.479 55.306 55.803 -0.030 0.000 0.808 174 Q CB 2.219 30.947 28.738 -0.017 0.000 1.327 174 Q HN 0.918 nan 8.270 nan 0.000 0.441 175 V N -0.109 119.757 119.914 -0.079 0.000 2.888 175 V HA 0.669 4.790 4.120 0.001 0.000 0.309 175 V C -1.391 174.662 176.094 -0.067 0.000 1.114 175 V CA -0.745 61.495 62.300 -0.100 0.000 0.940 175 V CB 2.120 33.838 31.823 -0.175 0.000 1.021 175 V HN 0.882 nan 8.190 nan 0.000 0.426 176 E N 3.422 123.589 120.200 -0.054 0.000 2.199 176 E HA 0.564 4.914 4.350 0.001 0.000 0.265 176 E C -1.491 175.107 176.600 -0.003 0.000 0.882 176 E CA -0.612 55.774 56.400 -0.024 0.000 0.759 176 E CB 1.790 31.477 29.700 -0.022 0.000 1.148 176 E HN 0.870 nan 8.360 nan 0.000 0.412 177 H N 3.282 122.296 119.070 -0.094 0.000 2.974 177 H HA 0.201 4.758 4.556 0.001 0.000 0.366 177 H C -2.329 172.983 175.328 -0.028 0.000 1.155 177 H CA -2.137 53.859 56.048 -0.087 0.000 1.186 177 H CB 2.339 32.018 29.762 -0.138 0.000 1.799 177 H HN 0.200 nan 8.280 nan 0.000 0.541 178 P HA -0.197 nan 4.420 nan 0.000 0.220 178 P C 1.284 178.586 177.300 0.003 0.000 1.142 178 P CA 2.006 64.972 63.100 -0.222 0.000 0.801 178 P CB 0.191 31.703 31.700 -0.313 0.000 0.764 179 S N -2.007 113.838 115.700 0.242 0.000 2.461 179 S HA 0.019 4.490 4.470 0.001 0.000 0.228 179 S C 0.834 175.518 174.600 0.140 0.000 1.005 179 S CA 0.501 58.856 58.200 0.258 0.000 0.942 179 S CB -1.021 62.395 63.200 0.360 0.000 0.776 179 S HN 0.097 nan 8.310 nan 0.000 0.514 180 V N -0.746 119.236 119.914 0.113 0.000 2.789 180 V HA 0.660 4.780 4.120 0.001 0.000 0.311 180 V C 0.989 177.102 176.094 0.031 0.000 1.073 180 V CA -0.301 62.035 62.300 0.060 0.000 0.921 180 V CB 1.244 33.096 31.823 0.049 0.000 1.009 180 V HN 0.274 nan 8.190 nan 0.000 0.426 181 T N 0.381 114.946 114.554 0.019 0.000 2.851 181 T HA 0.029 4.379 4.350 0.001 0.000 0.262 181 T C 0.912 175.613 174.700 0.001 0.000 1.043 181 T CA 1.124 63.228 62.100 0.007 0.000 1.140 181 T CB -0.438 68.434 68.868 0.007 0.000 0.872 181 T HN 1.252 nan 8.240 nan 0.000 0.446 182 S N 3.100 118.800 115.700 0.000 0.000 2.442 182 S HA 0.507 4.978 4.470 0.001 0.000 0.297 182 S C -2.830 171.762 174.600 -0.013 0.000 1.131 182 S CA -1.776 56.419 58.200 -0.009 0.000 1.092 182 S CB 0.967 64.161 63.200 -0.010 0.000 0.998 182 S HN 0.247 nan 8.310 nan 0.000 0.478 183 P HA 0.030 nan 4.420 nan 0.000 0.258 183 P C -0.533 176.743 177.300 -0.039 0.000 1.172 183 P CA -0.259 62.822 63.100 -0.031 0.000 0.762 183 P CB 0.180 31.855 31.700 -0.041 0.000 0.764 184 L N 4.219 125.420 121.223 -0.037 0.000 2.467 184 L HA 0.260 4.600 4.340 0.001 0.000 0.270 184 L C 1.251 178.092 176.870 -0.048 0.000 1.205 184 L CA 1.401 56.219 54.840 -0.037 0.000 0.828 184 L CB 0.112 42.146 42.059 -0.041 0.000 1.101 184 L HN 0.568 nan 8.230 nan 0.000 0.479 185 T N -0.641 113.892 114.554 -0.035 0.000 2.993 185 T HA 0.718 5.069 4.350 0.001 0.000 0.312 185 T C -1.008 173.698 174.700 0.009 0.000 1.115 185 T CA -0.772 61.311 62.100 -0.027 0.000 1.027 185 T CB 1.313 70.155 68.868 -0.045 0.000 1.116 185 T HN 0.190 nan 8.240 nan 0.000 0.464 186 V N 2.336 122.273 119.914 0.038 0.000 2.447 186 V HA 0.414 4.535 4.120 0.001 0.000 0.292 186 V C -0.089 176.109 176.094 0.174 0.000 1.021 186 V CA -0.780 61.574 62.300 0.089 0.000 0.850 186 V CB 1.503 33.373 31.823 0.078 0.000 1.005 186 V HN 0.978 nan 8.190 nan 0.000 0.426 187 E N 3.921 124.231 120.200 0.184 0.000 2.349 187 E HA 0.297 4.648 4.350 0.001 0.000 0.265 187 E C -1.061 175.762 176.600 0.370 0.000 1.064 187 E CA -0.433 56.117 56.400 0.250 0.000 0.886 187 E CB 1.937 31.729 29.700 0.152 0.000 1.036 187 E HN 0.711 nan 8.360 nan 0.000 0.413 188 W N 3.028 124.454 121.300 0.209 0.000 2.785 188 W HA 0.347 5.008 4.660 0.001 0.000 0.333 188 W C -1.287 175.343 176.519 0.185 0.000 1.062 188 W CA -0.726 56.744 57.345 0.208 0.000 1.233 188 W CB 1.360 30.981 29.460 0.267 0.000 1.413 188 W HN 0.345 nan 8.180 nan 0.000 0.489 189 R N 4.293 124.353 120.500 -0.733 0.000 2.320 189 R HA 0.701 5.042 4.340 0.001 0.000 0.319 189 R C -0.443 175.375 176.300 -0.804 0.000 0.969 189 R CA -0.134 55.614 56.100 -0.586 0.000 0.857 189 R CB 0.967 31.064 30.300 -0.340 0.000 1.160 189 R HN 0.641 nan 8.270 nan 0.000 0.491 190 A N 0.000 122.585 122.820 -0.391 0.000 2.254 190 A HA 0.000 4.321 4.320 0.001 0.000 0.244 190 A CA 0.000 51.962 52.037 -0.124 0.000 0.836 190 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486