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 3pgc_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSXXXXXX XXNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA RS 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 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 D N 2.412 122.807 120.400 -0.008 0.000 2.374 2 D HA 0.374 5.014 4.640 0.000 0.000 0.240 2 D C 1.493 177.783 176.300 -0.017 0.000 1.229 2 D CA 0.590 54.584 54.000 -0.010 0.000 0.895 2 D CB 1.111 41.906 40.800 -0.009 0.000 1.046 2 D HN 0.178 nan 8.370 nan 0.000 0.498 3 T N 0.461 115.006 114.554 -0.016 0.000 3.092 3 T HA 0.224 4.575 4.350 0.000 0.000 0.258 3 T C 1.005 175.686 174.700 -0.031 0.000 1.031 3 T CA -0.509 61.576 62.100 -0.024 0.000 0.925 3 T CB 0.125 68.982 68.868 -0.018 0.000 1.036 3 T HN 0.172 nan 8.240 nan 0.000 0.544 4 R N 3.076 123.562 120.500 -0.024 0.000 2.619 4 R HA 0.167 4.508 4.340 0.000 0.000 0.268 4 R C -2.086 174.170 176.300 -0.075 0.000 0.990 4 R CA -0.925 55.162 56.100 -0.023 0.000 1.092 4 R CB -0.133 30.166 30.300 -0.001 0.000 0.935 4 R HN 0.329 nan 8.270 nan 0.000 0.415 5 P HA 0.056 nan 4.420 nan 0.000 0.268 5 P C -0.786 176.226 177.300 -0.479 0.000 1.204 5 P CA 0.071 62.995 63.100 -0.294 0.000 0.768 5 P CB 0.779 32.338 31.700 -0.235 0.000 0.842 6 R N 2.173 122.315 120.500 -0.596 0.000 2.604 6 R HA 0.659 4.999 4.340 0.000 0.000 0.287 6 R C -0.739 175.082 176.300 -0.799 0.000 0.970 6 R CA -0.371 55.423 56.100 -0.510 0.000 0.946 6 R CB 0.772 30.931 30.300 -0.234 0.000 1.127 6 R HN 0.384 nan 8.270 nan 0.000 0.473 7 F N 3.023 122.975 119.950 0.004 0.000 2.536 7 F HA 0.463 4.990 4.527 0.000 0.000 0.322 7 F C -0.850 174.955 175.800 0.008 0.000 1.144 7 F CA -0.991 57.006 58.000 -0.004 0.000 0.924 7 F CB 1.590 40.655 39.000 0.108 0.000 1.181 7 F HN 0.133 nan 8.300 nan 0.000 0.438 8 L N 4.627 125.881 121.223 0.052 0.000 2.362 8 L HA 0.545 4.885 4.340 0.000 0.000 0.275 8 L C -1.671 175.327 176.870 0.213 0.000 0.998 8 L CA -0.702 54.189 54.840 0.085 0.000 0.820 8 L CB 1.779 43.822 42.059 -0.027 0.000 1.270 8 L HN 0.761 nan 8.230 nan 0.000 0.415 9 W N 6.686 128.044 121.300 0.097 0.000 2.600 9 W HA 0.520 5.180 4.660 0.000 0.000 0.325 9 W C -1.577 174.997 176.519 0.092 0.000 1.034 9 W CA -0.529 56.903 57.345 0.145 0.000 1.226 9 W CB 1.929 31.503 29.460 0.189 0.000 1.379 9 W HN 0.589 nan 8.180 nan 0.000 0.466 10 Q N 4.827 124.280 119.800 -0.578 0.000 2.365 10 Q HA 0.497 4.837 4.340 0.000 0.000 0.269 10 Q C -1.270 174.342 176.000 -0.645 0.000 1.061 10 Q CA -0.842 54.701 55.803 -0.433 0.000 0.816 10 Q CB 3.293 31.878 28.738 -0.255 0.000 1.325 10 Q HN 0.413 nan 8.270 nan 0.000 0.446 11 L N 2.832 123.843 121.223 -0.354 0.000 2.376 11 L HA 0.556 4.896 4.340 0.000 0.000 0.275 11 L C -1.558 175.152 176.870 -0.267 0.000 0.987 11 L CA -0.440 54.203 54.840 -0.328 0.000 0.828 11 L CB 1.525 43.483 42.059 -0.168 0.000 1.249 11 L HN 0.628 nan 8.230 nan 0.000 0.409 12 K N 5.531 125.738 120.400 -0.321 0.000 2.463 12 K HA 0.444 4.764 4.320 0.000 0.000 0.255 12 K C -1.430 175.013 176.600 -0.261 0.000 0.942 12 K CA -0.446 55.727 56.287 -0.190 0.000 0.814 12 K CB 2.061 34.511 32.500 -0.083 0.000 1.122 12 K HN 0.275 nan 8.250 nan 0.000 0.425 13 F N 2.212 122.216 119.950 0.089 0.000 2.371 13 F HA 0.211 4.739 4.527 0.001 0.000 0.363 13 F C 0.506 176.400 175.800 0.156 0.000 1.122 13 F CA -0.470 57.615 58.000 0.142 0.000 1.129 13 F CB 0.947 40.052 39.000 0.175 0.000 1.173 13 F HN 0.324 nan 8.300 nan 0.000 0.489 14 E N 2.714 123.076 120.200 0.270 0.000 2.134 14 E HA 0.358 4.709 4.350 0.000 0.000 0.278 14 E C -1.154 175.486 176.600 0.066 0.000 0.959 14 E CA -0.569 55.901 56.400 0.117 0.000 0.783 14 E CB 1.226 31.013 29.700 0.144 0.000 1.095 14 E HN 0.516 nan 8.360 nan 0.000 0.399 15 c N 4.255 122.788 118.600 -0.111 0.000 2.255 15 c HA 0.298 4.868 4.570 0.000 0.000 0.326 15 c C -0.181 173.518 174.090 -0.650 0.000 1.258 15 c CA -0.671 55.480 56.329 -0.297 0.000 1.676 15 c CB -0.514 41.850 42.510 -0.243 0.000 2.314 15 c HN 0.665 nan 8.230 nan 0.000 0.509 16 H N 2.735 121.494 119.070 -0.518 0.000 2.476 16 H HA 0.418 4.974 4.556 0.000 0.000 0.328 16 H C -0.953 173.880 175.328 -0.825 0.000 1.073 16 H CA 0.002 55.738 56.048 -0.519 0.000 1.229 16 H CB 1.180 30.789 29.762 -0.255 0.000 1.432 16 H HN 0.525 nan 8.280 nan 0.000 0.477 17 F N 3.098 122.801 119.950 -0.411 0.000 2.467 17 F HA 0.340 4.868 4.527 0.000 0.000 0.336 17 F C -0.531 174.913 175.800 -0.592 0.000 1.123 17 F CA -0.763 57.021 58.000 -0.361 0.000 0.964 17 F CB 1.132 40.029 39.000 -0.172 0.000 1.136 17 F HN 0.327 nan 8.300 nan 0.000 0.447 18 F N 2.001 122.034 119.950 0.139 0.000 2.493 18 F HA 0.369 4.896 4.527 0.000 0.000 0.329 18 F C 0.214 176.041 175.800 0.046 0.000 1.126 18 F CA -1.412 56.636 58.000 0.080 0.000 0.937 18 F CB 1.397 40.421 39.000 0.040 0.000 1.146 18 F HN 0.494 nan 8.300 nan 0.000 0.442 19 N N 2.729 121.542 118.700 0.187 0.000 2.573 19 N HA -0.168 4.572 4.740 0.000 0.000 0.280 19 N C 0.557 176.094 175.510 0.046 0.000 1.187 19 N CA 1.173 54.285 53.050 0.103 0.000 0.717 19 N CB -0.526 38.020 38.487 0.097 0.000 0.899 19 N HN 1.226 nan 8.380 nan 0.000 0.546 20 G N 1.798 110.606 108.800 0.012 0.000 2.596 20 G HA2 -0.379 3.581 3.960 0.000 0.000 0.304 20 G HA3 -0.379 3.581 3.960 0.000 0.000 0.304 20 G C 0.567 175.284 174.900 -0.305 0.000 1.189 20 G CA 1.774 46.818 45.100 -0.093 0.000 0.986 20 G HN 1.612 nan 8.290 nan 0.000 0.548 21 T N -1.656 112.725 114.554 -0.287 0.000 3.269 21 T HA 0.585 4.935 4.350 0.000 0.000 0.269 21 T C 1.171 175.856 174.700 -0.025 0.000 0.993 21 T CA 1.063 63.036 62.100 -0.212 0.000 0.909 21 T CB 1.161 69.859 68.868 -0.285 0.000 1.115 21 T HN 0.699 nan 8.240 nan 0.000 0.543 22 E N 1.590 121.799 120.200 0.015 0.000 2.028 22 E HA -0.020 4.331 4.350 0.000 0.000 0.191 22 E C 0.566 177.210 176.600 0.074 0.000 0.988 22 E CA 0.498 56.923 56.400 0.042 0.000 0.799 22 E CB 0.330 30.058 29.700 0.047 0.000 0.755 22 E HN 0.286 nan 8.360 nan 0.000 0.447 23 R N 0.865 121.454 120.500 0.149 0.000 2.310 23 R HA 0.352 4.692 4.340 0.000 0.000 0.324 23 R C -1.328 175.143 176.300 0.285 0.000 0.955 23 R CA -0.419 55.792 56.100 0.184 0.000 0.830 23 R CB 1.900 32.279 30.300 0.131 0.000 1.154 23 R HN -0.014 nan 8.270 nan 0.000 0.458 24 V N 4.210 124.207 119.914 0.138 0.000 2.495 24 V HA 0.500 4.620 4.120 0.000 0.000 0.298 24 V C 0.109 176.237 176.094 0.057 0.000 1.031 24 V CA -0.835 61.475 62.300 0.017 0.000 0.871 24 V CB 2.112 33.907 31.823 -0.046 0.000 0.988 24 V HN 0.576 nan 8.190 nan 0.000 0.432 25 R N 3.798 124.335 120.500 0.063 0.000 2.513 25 R HA 0.637 4.977 4.340 0.000 0.000 0.301 25 R C -1.767 174.596 176.300 0.105 0.000 0.968 25 R CA -0.744 55.415 56.100 0.097 0.000 0.872 25 R CB 1.822 32.211 30.300 0.147 0.000 1.177 25 R HN 0.618 nan 8.270 nan 0.000 0.444 26 L N 4.900 126.203 121.223 0.134 0.000 2.307 26 L HA 0.494 4.834 4.340 0.000 0.000 0.282 26 L C -1.599 175.416 176.870 0.242 0.000 1.051 26 L CA -0.506 54.468 54.840 0.222 0.000 0.804 26 L CB 1.444 43.681 42.059 0.296 0.000 1.197 26 L HN 0.609 nan 8.230 nan 0.000 0.431 27 L N 4.875 126.267 121.223 0.282 0.000 2.427 27 L HA 0.445 4.786 4.340 0.000 0.000 0.264 27 L C -0.657 176.345 176.870 0.220 0.000 0.989 27 L CA -0.104 54.870 54.840 0.222 0.000 0.865 27 L CB 1.326 43.503 42.059 0.197 0.000 1.209 27 L HN 0.780 nan 8.230 nan 0.000 0.430 28 E N 5.059 125.395 120.200 0.227 0.000 2.130 28 E HA 0.433 4.783 4.350 0.000 0.000 0.284 28 E C -0.894 175.724 176.600 0.031 0.000 1.018 28 E CA -0.529 55.904 56.400 0.056 0.000 0.817 28 E CB 0.637 30.387 29.700 0.082 0.000 1.078 28 E HN 0.524 nan 8.360 nan 0.000 0.396 29 R N 3.446 123.902 120.500 -0.075 0.000 2.494 29 R HA 0.466 4.807 4.340 0.000 0.000 0.305 29 R C -1.061 175.163 176.300 -0.127 0.000 0.959 29 R CA -0.784 55.294 56.100 -0.038 0.000 0.864 29 R CB 1.602 31.885 30.300 -0.029 0.000 1.159 29 R HN 0.436 nan 8.270 nan 0.000 0.446 30 C N 4.183 123.443 119.300 -0.067 0.000 2.264 30 C HA 0.543 5.003 4.460 0.000 0.000 0.324 30 C C -0.278 174.521 174.990 -0.318 0.000 1.267 30 C CA -0.684 58.183 59.018 -0.253 0.000 1.618 30 C CB -0.398 27.392 27.740 0.083 0.000 2.278 30 C HN 0.668 nan 8.230 nan 0.000 0.499 31 I N 3.842 124.078 120.570 -0.556 0.000 2.418 31 I HA 0.300 4.470 4.170 0.000 0.000 0.287 31 I C -0.522 175.457 176.117 -0.229 0.000 1.008 31 I CA -0.436 60.693 61.300 -0.285 0.000 1.104 31 I CB 0.752 38.640 38.000 -0.188 0.000 1.264 31 I HN 0.557 nan 8.210 nan 0.000 0.438 32 Y N 7.673 127.963 120.300 -0.017 0.000 2.328 32 Y HA 0.392 4.942 4.550 0.000 0.000 0.337 32 Y C 0.983 176.961 175.900 0.130 0.000 1.008 32 Y CA -0.100 58.129 58.100 0.216 0.000 1.129 32 Y CB 0.413 39.089 38.460 0.359 0.000 1.185 32 Y HN 0.759 nan 8.280 nan 0.000 0.476 33 N N 2.676 121.126 118.700 -0.417 0.000 2.635 33 N HA -0.392 4.348 4.740 0.000 0.000 0.174 33 N C 0.566 175.996 175.510 -0.134 0.000 0.435 33 N CA 2.154 55.003 53.050 -0.335 0.000 1.657 33 N CB -0.832 37.407 38.487 -0.414 0.000 1.371 33 N HN 0.846 nan 8.380 nan 0.000 0.396 34 Q N 1.389 121.146 119.800 -0.072 0.000 2.149 34 Q HA 0.219 4.559 4.340 0.000 0.000 0.221 34 Q C -0.909 175.090 176.000 -0.000 0.000 0.807 34 Q CA 0.009 55.791 55.803 -0.035 0.000 1.000 34 Q CB 0.676 29.396 28.738 -0.030 0.000 1.157 34 Q HN 0.430 nan 8.270 nan 0.000 0.487 35 E N 1.219 121.441 120.200 0.036 0.000 2.114 35 E HA 0.106 4.456 4.350 0.000 0.000 0.266 35 E C -1.141 175.503 176.600 0.073 0.000 0.896 35 E CA -0.414 56.027 56.400 0.068 0.000 0.750 35 E CB 1.033 30.803 29.700 0.115 0.000 1.121 35 E HN 0.124 nan 8.360 nan 0.000 0.413 36 E N 3.103 123.327 120.200 0.039 0.000 2.366 36 E HA 0.009 4.359 4.350 0.000 0.000 0.266 36 E C -0.022 176.623 176.600 0.074 0.000 1.015 36 E CA 0.417 56.836 56.400 0.031 0.000 0.906 36 E CB 0.641 30.353 29.700 0.019 0.000 0.979 36 E HN 0.650 nan 8.360 nan 0.000 0.443 37 S N 3.211 118.972 115.700 0.102 0.000 2.524 37 S HA 0.174 4.644 4.470 0.000 0.000 0.222 37 S C 0.252 174.934 174.600 0.137 0.000 1.040 37 S CA -0.074 58.205 58.200 0.133 0.000 0.915 37 S CB 1.068 64.382 63.200 0.190 0.000 0.831 37 S HN 0.349 nan 8.310 nan 0.000 0.492 38 V N 1.939 121.955 119.914 0.171 0.000 3.036 38 V HA 0.681 4.801 4.120 0.000 0.000 0.288 38 V C -2.080 174.189 176.094 0.292 0.000 1.407 38 V CA -0.926 61.514 62.300 0.233 0.000 0.983 38 V CB 2.249 34.228 31.823 0.260 0.000 1.128 38 V HN 0.788 nan 8.190 nan 0.000 0.439 39 R N 4.277 124.968 120.500 0.318 0.000 2.799 39 R HA 0.741 5.082 4.340 0.000 0.000 0.270 39 R C -2.010 174.466 176.300 0.293 0.000 1.010 39 R CA -0.762 55.508 56.100 0.285 0.000 0.916 39 R CB 2.073 32.456 30.300 0.137 0.000 1.228 39 R HN 0.711 nan 8.270 nan 0.000 0.469 40 F N 1.721 121.639 119.950 -0.054 0.000 2.460 40 F HA 0.385 4.912 4.527 0.000 0.000 0.341 40 F C -1.109 174.609 175.800 -0.137 0.000 1.130 40 F CA -0.716 57.089 58.000 -0.325 0.000 0.962 40 F CB 1.755 40.253 39.000 -0.836 0.000 1.171 40 F HN 0.574 nan 8.300 nan 0.000 0.436 41 D N 3.521 123.566 120.400 -0.593 0.000 2.233 41 D HA 0.122 4.763 4.640 0.000 0.000 0.240 41 D C 0.960 176.817 176.300 -0.740 0.000 1.074 41 D CA 0.124 53.861 54.000 -0.438 0.000 0.838 41 D CB 2.142 42.786 40.800 -0.261 0.000 1.124 41 D HN 0.672 nan 8.370 nan 0.000 0.475 42 S N 2.819 118.288 115.700 -0.385 0.000 2.399 42 S HA -0.183 4.287 4.470 0.000 0.000 0.231 42 S C 1.146 175.612 174.600 -0.222 0.000 1.022 42 S CA 0.820 58.865 58.200 -0.258 0.000 0.983 42 S CB 0.036 63.264 63.200 0.048 0.000 0.803 42 S HN 0.441 nan 8.310 nan 0.000 0.480 43 D N 1.038 121.328 120.400 -0.184 0.000 2.265 43 D HA -0.018 4.623 4.640 0.000 0.000 0.208 43 D C 1.798 178.004 176.300 -0.157 0.000 0.977 43 D CA 0.846 54.764 54.000 -0.136 0.000 0.871 43 D CB -0.063 40.667 40.800 -0.116 0.000 0.925 43 D HN 0.432 nan 8.370 nan 0.000 0.485 44 V N -1.078 118.689 119.914 -0.246 0.000 2.922 44 V HA 0.198 4.318 4.120 0.000 0.000 0.242 44 V C 1.778 177.739 176.094 -0.222 0.000 1.094 44 V CA 0.886 63.056 62.300 -0.218 0.000 1.106 44 V CB 0.199 31.886 31.823 -0.227 0.000 0.799 44 V HN 0.287 nan 8.190 nan 0.000 0.474 45 G N 0.656 109.222 108.800 -0.390 0.000 2.148 45 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 45 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 45 G C -0.010 174.879 174.900 -0.017 0.000 0.981 45 G CA 0.573 45.563 45.100 -0.183 0.000 0.670 45 G HN 0.527 nan 8.290 nan 0.000 0.528 46 E N -1.638 118.459 120.200 -0.172 0.000 2.413 46 E HA 0.489 4.839 4.350 0.000 0.000 0.277 46 E C -1.023 175.615 176.600 0.063 0.000 0.958 46 E CA -1.052 55.404 56.400 0.093 0.000 0.779 46 E CB 1.357 31.115 29.700 0.097 0.000 1.278 46 E HN 0.127 nan 8.360 nan 0.000 0.456 47 Y N 0.910 121.398 120.300 0.314 0.000 2.346 47 Y HA 0.220 4.771 4.550 0.000 0.000 0.330 47 Y C 0.542 176.540 175.900 0.163 0.000 1.178 47 Y CA 0.127 58.409 58.100 0.303 0.000 1.331 47 Y CB 0.676 39.377 38.460 0.401 0.000 1.253 47 Y HN 0.041 nan 8.280 nan 0.000 0.529 48 R N 1.661 122.328 120.500 0.277 0.000 2.575 48 R HA 0.570 4.910 4.340 0.000 0.000 0.293 48 R C -0.813 175.588 176.300 0.168 0.000 0.983 48 R CA -1.219 54.982 56.100 0.168 0.000 0.887 48 R CB 1.734 32.083 30.300 0.082 0.000 1.184 48 R HN 0.765 nan 8.270 nan 0.000 0.445 49 A N 2.024 124.918 122.820 0.123 0.000 2.511 49 A HA 0.197 4.517 4.320 0.000 0.000 0.242 49 A C 1.050 178.683 177.584 0.082 0.000 1.069 49 A CA -0.191 51.904 52.037 0.096 0.000 0.763 49 A CB 0.392 19.427 19.000 0.058 0.000 1.001 49 A HN 0.510 nan 8.150 nan 0.000 0.498 50 V N 1.855 121.820 119.914 0.084 0.000 2.949 50 V HA 0.085 4.205 4.120 0.000 0.000 0.245 50 V C 1.293 177.420 176.094 0.055 0.000 1.086 50 V CA 1.861 64.200 62.300 0.066 0.000 1.097 50 V CB -0.529 31.336 31.823 0.070 0.000 0.762 50 V HN 1.117 nan 8.190 nan 0.000 0.470 51 T N -4.259 110.330 114.554 0.058 0.000 2.812 51 T HA 0.443 4.793 4.350 0.000 0.000 0.294 51 T C 0.509 175.232 174.700 0.038 0.000 1.159 51 T CA -0.367 61.762 62.100 0.048 0.000 1.008 51 T CB 2.353 71.257 68.868 0.059 0.000 1.289 51 T HN -0.128 nan 8.240 nan 0.000 0.514 52 E N 0.204 120.420 120.200 0.027 0.000 2.070 52 E HA -0.048 4.303 4.350 0.000 0.000 0.197 52 E C 1.900 178.500 176.600 0.001 0.000 1.004 52 E CA 1.355 57.762 56.400 0.012 0.000 0.805 52 E CB -0.631 29.073 29.700 0.007 0.000 0.744 52 E HN 0.620 nan 8.360 nan 0.000 0.451 53 L N -0.713 120.515 121.223 0.009 0.000 2.189 53 L HA -0.175 4.165 4.340 0.000 0.000 0.214 53 L C 2.033 178.891 176.870 -0.020 0.000 1.097 53 L CA 1.430 56.263 54.840 -0.012 0.000 0.764 53 L CB -0.533 41.532 42.059 0.010 0.000 0.900 53 L HN 0.283 nan 8.230 nan 0.000 0.436 54 G N -1.446 107.363 108.800 0.014 0.000 2.880 54 G HA2 -0.125 3.835 3.960 0.000 0.000 0.209 54 G HA3 -0.125 3.835 3.960 0.000 0.000 0.209 54 G C 1.610 176.487 174.900 -0.037 0.000 1.157 54 G CA -0.146 44.960 45.100 0.010 0.000 0.779 54 G HN 0.214 nan 8.290 nan 0.000 0.539 55 R N 0.879 121.361 120.500 -0.030 0.000 2.094 55 R HA -0.095 4.245 4.340 0.000 0.000 0.239 55 R C -0.208 176.047 176.300 -0.075 0.000 1.137 55 R CA 1.895 57.976 56.100 -0.031 0.000 0.943 55 R CB -0.675 29.613 30.300 -0.020 0.000 0.850 55 R HN 0.264 nan 8.270 nan 0.000 0.433 56 P HA -0.136 nan 4.420 nan 0.000 0.218 56 P C 0.115 177.268 177.300 -0.246 0.000 1.148 56 P CA 1.417 64.427 63.100 -0.150 0.000 0.822 56 P CB -0.029 31.566 31.700 -0.174 0.000 0.784 57 D N -0.709 119.463 120.400 -0.380 0.000 2.162 57 D HA -0.051 4.589 4.640 0.000 0.000 0.203 57 D C 1.965 177.871 176.300 -0.657 0.000 0.967 57 D CA 1.257 54.763 54.000 -0.822 0.000 0.840 57 D CB -0.576 39.574 40.800 -1.083 0.000 0.972 57 D HN 0.095 nan 8.370 nan 0.000 0.482 58 A N 1.527 124.209 122.820 -0.229 0.000 1.855 58 A HA -0.187 4.133 4.320 0.000 0.000 0.215 58 A C 2.126 179.739 177.584 0.050 0.000 1.191 58 A CA 1.292 53.350 52.037 0.035 0.000 0.613 58 A CB -0.560 18.527 19.000 0.146 0.000 0.829 58 A HN 0.120 nan 8.150 nan 0.000 0.442 59 E N -1.558 118.647 120.200 0.008 0.000 2.038 59 E HA -0.252 4.099 4.350 0.000 0.000 0.195 59 E C 1.948 178.566 176.600 0.031 0.000 1.000 59 E CA 1.773 58.192 56.400 0.032 0.000 0.803 59 E CB -0.367 29.344 29.700 0.019 0.000 0.750 59 E HN 0.758 nan 8.360 nan 0.000 0.448 60 Y N 0.086 120.304 120.300 -0.137 0.000 2.145 60 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 60 Y C 1.868 177.776 175.900 0.013 0.000 1.145 60 Y CA 1.483 59.512 58.100 -0.119 0.000 1.148 60 Y CB -0.239 38.082 38.460 -0.232 0.000 0.981 60 Y HN 0.133 nan 8.280 nan 0.000 0.507 61 W N 0.901 122.069 121.300 -0.221 0.000 2.388 61 W HA -0.147 4.514 4.660 0.000 0.000 0.294 61 W C 2.014 178.441 176.519 -0.155 0.000 1.212 61 W CA 1.084 58.231 57.345 -0.330 0.000 1.271 61 W CB -1.320 27.814 29.460 -0.543 0.000 1.126 61 W HN 0.195 nan 8.180 nan 0.000 0.535 62 N N 0.226 119.046 118.700 0.201 0.000 2.272 62 N HA -0.151 4.589 4.740 0.000 0.000 0.185 62 N C 1.786 177.339 175.510 0.073 0.000 1.014 62 N CA 1.822 54.995 53.050 0.204 0.000 0.870 62 N CB -0.726 37.881 38.487 0.201 0.000 0.975 62 N HN 0.134 nan 8.380 nan 0.000 0.433 63 S N -0.118 115.561 115.700 -0.035 0.000 2.603 63 S HA 0.018 4.488 4.470 0.000 0.000 0.220 63 S C 0.473 175.015 174.600 -0.097 0.000 0.967 63 S CA 0.036 58.195 58.200 -0.069 0.000 0.920 63 S CB 0.083 63.230 63.200 -0.088 0.000 0.773 63 S HN 0.064 nan 8.310 nan 0.000 0.529 64 Q N 1.496 121.230 119.800 -0.110 0.000 2.566 64 Q HA 0.363 4.703 4.340 0.000 0.000 0.221 64 Q C 1.204 177.195 176.000 -0.015 0.000 1.195 64 Q CA 0.191 55.945 55.803 -0.082 0.000 0.967 64 Q CB 0.717 29.392 28.738 -0.105 0.000 1.337 64 Q HN 0.619 nan 8.270 nan 0.000 0.553 65 K N 2.401 122.798 120.400 -0.004 0.000 2.063 65 K HA -0.208 4.112 4.320 0.000 0.000 0.208 65 K C 1.368 177.974 176.600 0.010 0.000 1.048 65 K CA 1.828 58.124 56.287 0.015 0.000 0.928 65 K CB -0.414 32.095 32.500 0.016 0.000 0.713 65 K HN 0.471 nan 8.250 nan 0.000 0.442 66 D N -0.020 120.379 120.400 -0.002 0.000 2.144 66 D HA -0.095 4.545 4.640 0.000 0.000 0.199 66 D C 1.793 178.081 176.300 -0.019 0.000 0.984 66 D CA 1.185 55.181 54.000 -0.007 0.000 0.834 66 D CB 0.162 40.956 40.800 -0.009 0.000 0.955 66 D HN 0.227 nan 8.370 nan 0.000 0.465 67 L N 0.798 122.005 121.223 -0.026 0.000 2.072 67 L HA -0.040 4.300 4.340 0.000 0.000 0.205 67 L C 2.554 179.395 176.870 -0.049 0.000 1.079 67 L CA 0.753 55.563 54.840 -0.051 0.000 0.752 67 L CB -1.092 40.926 42.059 -0.068 0.000 0.906 67 L HN 0.113 nan 8.230 nan 0.000 0.436 68 L N -0.830 120.396 121.223 0.005 0.000 2.042 68 L HA -0.220 4.120 4.340 0.000 0.000 0.210 68 L C 2.673 179.550 176.870 0.011 0.000 1.076 68 L CA 1.138 56.001 54.840 0.037 0.000 0.749 68 L CB -0.301 41.828 42.059 0.116 0.000 0.893 68 L HN 0.308 nan 8.230 nan 0.000 0.432 69 E N -0.058 120.150 120.200 0.014 0.000 2.051 69 E HA -0.251 4.099 4.350 0.000 0.000 0.192 69 E C 2.130 178.724 176.600 -0.010 0.000 0.991 69 E CA 1.205 57.615 56.400 0.017 0.000 0.799 69 E CB -0.171 29.537 29.700 0.014 0.000 0.748 69 E HN 0.543 nan 8.360 nan 0.000 0.449 70 Q N -0.138 119.637 119.800 -0.042 0.000 2.135 70 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 70 Q C 2.178 178.109 176.000 -0.115 0.000 0.981 70 Q CA 1.001 56.762 55.803 -0.071 0.000 0.856 70 Q CB 0.016 28.701 28.738 -0.088 0.000 0.902 70 Q HN 0.031 nan 8.270 nan 0.000 0.425 71 R N 0.357 120.745 120.500 -0.188 0.000 2.090 71 R HA -0.020 4.320 4.340 0.000 0.000 0.228 71 R C 2.015 178.234 176.300 -0.134 0.000 1.110 71 R CA 1.049 56.932 56.100 -0.361 0.000 0.973 71 R CB -0.225 29.542 30.300 -0.888 0.000 0.869 71 R HN 0.222 nan 8.270 nan 0.000 0.440 72 R N 0.145 120.670 120.500 0.041 0.000 2.148 72 R HA 0.023 4.363 4.340 0.000 0.000 0.227 72 R C 1.976 178.340 176.300 0.106 0.000 1.103 72 R CA 1.179 57.387 56.100 0.181 0.000 0.983 72 R CB -0.162 30.233 30.300 0.159 0.000 0.874 72 R HN 0.133 nan 8.270 nan 0.000 0.451 73 A N 0.612 123.462 122.820 0.049 0.000 2.169 73 A HA 0.133 4.454 4.320 0.000 0.000 0.212 73 A C 2.166 179.787 177.584 0.062 0.000 1.153 73 A CA 0.929 52.993 52.037 0.046 0.000 0.756 73 A CB -0.241 18.772 19.000 0.021 0.000 0.813 73 A HN 0.331 nan 8.150 nan 0.000 0.471 74 A N 0.341 123.196 122.820 0.059 0.000 1.972 74 A HA -0.024 4.296 4.320 0.000 0.000 0.219 74 A C 2.240 179.932 177.584 0.181 0.000 1.169 74 A CA 1.859 53.957 52.037 0.101 0.000 0.635 74 A CB -1.166 17.857 19.000 0.037 0.000 0.810 74 A HN 1.088 nan 8.150 nan 0.000 0.446 75 V N -1.717 118.287 119.914 0.149 0.000 2.392 75 V HA -0.257 3.863 4.120 0.000 0.000 0.249 75 V C 1.677 177.840 176.094 0.114 0.000 1.059 75 V CA 2.444 64.818 62.300 0.122 0.000 1.051 75 V CB -0.789 31.091 31.823 0.094 0.000 0.658 75 V HN 0.468 nan 8.190 nan 0.000 0.455 76 D N 1.013 121.478 120.400 0.108 0.000 2.197 76 D HA -0.053 4.588 4.640 0.000 0.000 0.212 76 D C 2.536 178.914 176.300 0.130 0.000 0.963 76 D CA 2.116 56.180 54.000 0.105 0.000 0.864 76 D CB -0.448 40.400 40.800 0.080 0.000 1.009 76 D HN 0.706 nan 8.370 nan 0.000 0.479 77 T N -1.740 112.885 114.554 0.119 0.000 2.951 77 T HA -0.154 4.196 4.350 0.000 0.000 0.268 77 T C 1.810 176.604 174.700 0.158 0.000 1.073 77 T CA 0.814 62.980 62.100 0.109 0.000 1.134 77 T CB -0.153 68.747 68.868 0.053 0.000 0.884 77 T HN 0.167 nan 8.240 nan 0.000 0.479 78 Y N -0.239 120.085 120.300 0.039 0.000 2.817 78 Y HA 0.303 4.854 4.550 0.000 0.000 0.257 78 Y C 2.372 178.352 175.900 0.134 0.000 1.055 78 Y CA -0.610 57.504 58.100 0.024 0.000 1.319 78 Y CB -0.209 38.209 38.460 -0.070 0.000 1.481 78 Y HN 0.205 nan 8.280 nan 0.000 0.471 79 c N 1.876 120.420 118.600 -0.093 0.000 2.462 79 c HA -0.062 4.508 4.570 0.000 0.000 0.278 79 c C 2.636 176.878 174.090 0.253 0.000 1.253 79 c CA 1.477 57.776 56.329 -0.049 0.000 1.713 79 c CB -1.171 41.324 42.510 -0.025 0.000 2.049 79 c HN 0.514 nan 8.230 nan 0.000 0.477 80 R N -0.414 120.225 120.500 0.232 0.000 2.092 80 R HA -0.134 4.206 4.340 0.000 0.000 0.231 80 R C 2.088 178.495 176.300 0.178 0.000 1.119 80 R CA 1.630 57.864 56.100 0.223 0.000 0.970 80 R CB -0.570 29.813 30.300 0.138 0.000 0.864 80 R HN 0.730 nan 8.270 nan 0.000 0.440 81 H N 1.134 120.253 119.070 0.081 0.000 2.253 81 H HA -0.077 4.480 4.556 0.000 0.000 0.296 81 H C 1.805 177.152 175.328 0.033 0.000 1.074 81 H CA 2.046 58.128 56.048 0.055 0.000 1.263 81 H CB 0.023 29.818 29.762 0.054 0.000 1.363 81 H HN 0.073 nan 8.280 nan 0.000 0.489 82 N N -0.251 118.578 118.700 0.214 0.000 2.205 82 N HA -0.208 4.532 4.740 0.000 0.000 0.186 82 N C 1.721 177.209 175.510 -0.036 0.000 1.015 82 N CA 1.296 54.400 53.050 0.090 0.000 0.862 82 N CB -0.713 37.771 38.487 -0.006 0.000 0.986 82 N HN 0.479 nan 8.380 nan 0.000 0.429 83 Y N 1.299 121.510 120.300 -0.147 0.000 2.128 83 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 83 Y C 2.381 178.105 175.900 -0.295 0.000 1.154 83 Y CA 2.040 59.927 58.100 -0.356 0.000 1.149 83 Y CB -0.668 37.460 38.460 -0.553 0.000 0.976 83 Y HN 0.046 nan 8.280 nan 0.000 0.505 84 G N -0.954 107.828 108.800 -0.030 0.000 2.404 84 G HA2 -0.215 3.746 3.960 0.000 0.000 0.215 84 G HA3 -0.215 3.746 3.960 0.000 0.000 0.215 84 G C 1.757 176.542 174.900 -0.191 0.000 1.174 84 G CA 1.117 46.155 45.100 -0.104 0.000 0.780 84 G HN 0.350 nan 8.290 nan 0.000 0.537 85 V N 1.169 120.965 119.914 -0.197 0.000 2.324 85 V HA -0.089 4.031 4.120 0.000 0.000 0.250 85 V C 2.799 178.825 176.094 -0.112 0.000 1.060 85 V CA 2.205 64.436 62.300 -0.115 0.000 1.042 85 V CB -0.544 31.264 31.823 -0.024 0.000 0.650 85 V HN 0.476 nan 8.190 nan 0.000 0.450 86 G N -1.720 106.904 108.800 -0.293 0.000 3.020 86 G HA2 -0.033 3.928 3.960 0.000 0.000 0.217 86 G HA3 -0.033 3.928 3.960 0.000 0.000 0.217 86 G C 1.355 175.613 174.900 -1.071 0.000 1.144 86 G CA 0.355 45.037 45.100 -0.695 0.000 0.760 86 G HN 0.433 nan 8.290 nan 0.000 0.548 87 E N 1.982 121.748 120.200 -0.724 0.000 2.265 87 E HA -0.154 4.197 4.350 0.000 0.000 0.196 87 E C 2.307 178.614 176.600 -0.488 0.000 0.996 87 E CA 1.420 57.398 56.400 -0.703 0.000 0.832 87 E CB -0.095 29.189 29.700 -0.693 0.000 0.756 87 E HN 0.473 nan 8.360 nan 0.000 0.491 88 S N -0.424 115.038 115.700 -0.396 0.000 2.522 88 S HA -0.065 4.405 4.470 0.000 0.000 0.227 88 S C 1.407 175.956 174.600 -0.085 0.000 0.986 88 S CA 0.481 58.580 58.200 -0.168 0.000 0.929 88 S CB -0.549 62.629 63.200 -0.036 0.000 0.769 88 S HN 0.392 nan 8.310 nan 0.000 0.529 89 F N 0.418 120.278 119.950 -0.151 0.000 2.746 89 F HA 0.451 4.978 4.527 0.000 0.000 0.320 89 F C 1.523 177.185 175.800 -0.230 0.000 1.097 89 F CA 0.018 57.901 58.000 -0.196 0.000 1.195 89 F CB -0.275 38.577 39.000 -0.247 0.000 1.056 89 F HN 0.229 nan 8.300 nan 0.000 0.562 90 T N -2.418 111.896 114.554 -0.399 0.000 3.286 90 T HA 0.123 4.473 4.350 0.000 0.000 0.237 90 T C 1.658 176.405 174.700 0.079 0.000 0.969 90 T CA 1.012 63.057 62.100 -0.092 0.000 1.298 90 T CB -0.810 67.974 68.868 -0.141 0.000 1.053 90 T HN -0.002 nan 8.240 nan 0.000 0.402 91 V N 2.586 122.434 119.914 -0.109 0.000 2.295 91 V HA -0.128 3.992 4.120 0.000 0.000 0.246 91 V C 2.700 178.811 176.094 0.028 0.000 1.049 91 V CA 1.842 64.114 62.300 -0.045 0.000 1.024 91 V CB -0.980 30.732 31.823 -0.184 0.000 0.648 91 V HN 0.534 nan 8.190 nan 0.000 0.447 92 Q N -0.159 119.627 119.800 -0.022 0.000 2.482 92 Q HA -0.010 4.330 4.340 0.000 0.000 0.209 92 Q C 1.229 177.280 176.000 0.086 0.000 0.961 92 Q CA -0.099 55.716 55.803 0.020 0.000 0.945 92 Q CB -0.039 28.689 28.738 -0.017 0.000 1.012 92 Q HN 0.519 nan 8.270 nan 0.000 0.515 93 R N 1.915 122.502 120.500 0.146 0.000 2.484 93 R HA 0.026 4.366 4.340 0.000 0.000 0.293 93 R C -0.687 175.812 176.300 0.331 0.000 1.023 93 R CA 0.428 56.645 56.100 0.195 0.000 1.037 93 R CB 0.444 30.816 30.300 0.120 0.000 0.951 93 R HN -0.035 nan 8.270 nan 0.000 0.418 94 R N 3.760 124.412 120.500 0.254 0.000 2.538 94 R HA 0.398 4.738 4.340 0.000 0.000 0.292 94 R C -1.516 174.947 176.300 0.272 0.000 1.008 94 R CA -0.866 55.413 56.100 0.298 0.000 0.896 94 R CB 2.235 32.651 30.300 0.193 0.000 1.187 94 R HN 0.322 nan 8.270 nan 0.000 0.440 95 V N 2.081 122.208 119.914 0.355 0.000 2.569 95 V HA 0.213 4.333 4.120 0.000 0.000 0.301 95 V C 0.016 176.252 176.094 0.238 0.000 1.044 95 V CA -0.896 61.557 62.300 0.255 0.000 0.874 95 V CB 2.259 34.223 31.823 0.235 0.000 1.002 95 V HN 0.705 nan 8.190 nan 0.000 0.424 96 E N 6.467 126.763 120.200 0.160 0.000 2.354 96 E HA 0.345 4.696 4.350 0.000 0.000 0.269 96 E C -2.349 174.294 176.600 0.072 0.000 1.036 96 E CA -1.468 54.994 56.400 0.103 0.000 0.876 96 E CB 1.359 31.115 29.700 0.093 0.000 1.009 96 E HN 0.405 nan 8.360 nan 0.000 0.416 97 P HA 0.060 nan 4.420 nan 0.000 0.271 97 P C -1.207 176.130 177.300 0.061 0.000 1.244 97 P CA -0.020 63.108 63.100 0.047 0.000 0.793 97 P CB 0.462 32.059 31.700 -0.172 0.000 0.984 98 K N 0.768 121.224 120.400 0.094 0.000 2.426 98 K HA 0.464 4.784 4.320 0.000 0.000 0.254 98 K C -1.657 174.982 176.600 0.065 0.000 0.936 98 K CA -0.696 55.634 56.287 0.070 0.000 0.801 98 K CB 1.345 33.892 32.500 0.078 0.000 1.139 98 K HN 0.156 nan 8.250 nan 0.000 0.424 99 V N 2.263 122.203 119.914 0.043 0.000 2.555 99 V HA 0.531 4.652 4.120 0.000 0.000 0.302 99 V C -0.246 175.888 176.094 0.065 0.000 1.038 99 V CA -0.692 61.628 62.300 0.033 0.000 0.887 99 V CB 1.788 33.602 31.823 -0.015 0.000 0.991 99 V HN 0.827 nan 8.190 nan 0.000 0.434 100 T N 3.021 117.631 114.554 0.092 0.000 2.933 100 T HA 0.653 5.003 4.350 0.000 0.000 0.305 100 T C -0.979 173.829 174.700 0.180 0.000 1.092 100 T CA -0.271 61.925 62.100 0.159 0.000 1.008 100 T CB 1.956 70.943 68.868 0.197 0.000 1.102 100 T HN 0.420 nan 8.240 nan 0.000 0.469 101 V N 4.458 124.501 119.914 0.215 0.000 2.815 101 V HA 0.898 5.019 4.120 0.000 0.000 0.314 101 V C -1.362 174.858 176.094 0.209 0.000 1.064 101 V CA -0.747 61.630 62.300 0.127 0.000 0.952 101 V CB 1.610 33.522 31.823 0.149 0.000 1.020 101 V HN 0.984 nan 8.190 nan 0.000 0.439 102 Y N 1.840 122.053 120.300 -0.144 0.000 2.643 102 Y HA 0.603 5.153 4.550 0.000 0.000 0.347 102 Y C -3.418 172.303 175.900 -0.298 0.000 1.208 102 Y CA -2.323 55.673 58.100 -0.173 0.000 1.245 102 Y CB 0.642 39.097 38.460 -0.008 0.000 1.369 102 Y HN 0.422 nan 8.280 nan 0.000 0.487 103 P HA 0.236 nan 4.420 nan 0.000 0.272 103 P C -0.244 177.064 177.300 0.014 0.000 1.230 103 P CA -0.066 62.909 63.100 -0.208 0.000 0.788 103 P CB 1.467 33.141 31.700 -0.044 0.000 0.949 114 L N 1.821 122.915 121.223 -0.214 0.000 2.516 114 L HA 0.630 4.970 4.340 0.000 0.000 0.267 114 L C -1.351 175.271 176.870 -0.414 0.000 0.957 114 L CA -0.564 54.106 54.840 -0.284 0.000 0.860 114 L CB 2.284 44.227 42.059 -0.193 0.000 1.265 114 L HN 0.302 nan 8.230 nan 0.000 0.403 115 L N 4.391 125.263 121.223 -0.585 0.000 2.289 115 L HA 0.562 4.902 4.340 0.000 0.000 0.285 115 L C -0.460 176.132 176.870 -0.462 0.000 1.049 115 L CA -0.764 53.643 54.840 -0.722 0.000 0.804 115 L CB 1.931 43.327 42.059 -1.105 0.000 1.195 115 L HN 0.256 nan 8.230 nan 0.000 0.428 116 V N 2.086 121.720 119.914 -0.467 0.000 2.483 116 V HA 0.247 4.367 4.120 0.000 0.000 0.295 116 V C -0.316 175.665 176.094 -0.189 0.000 1.035 116 V CA -0.618 61.457 62.300 -0.375 0.000 0.896 116 V CB 1.942 33.280 31.823 -0.809 0.000 0.986 116 V HN 0.874 nan 8.190 nan 0.000 0.447 117 c N 4.773 123.390 118.600 0.028 0.000 2.258 117 c HA 0.559 5.129 4.570 0.000 0.000 0.321 117 c C 0.741 174.794 174.090 -0.062 0.000 1.168 117 c CA -0.482 55.785 56.329 -0.104 0.000 1.531 117 c CB -0.262 42.010 42.510 -0.397 0.000 2.095 117 c HN 0.951 nan 8.230 nan 0.000 0.449 118 S N 4.344 120.053 115.700 0.015 0.000 2.505 118 S HA 0.589 5.059 4.470 0.000 0.000 0.276 118 S C -0.475 174.174 174.600 0.081 0.000 1.274 118 S CA -0.217 58.047 58.200 0.106 0.000 1.053 118 S CB 0.378 63.724 63.200 0.244 0.000 0.919 118 S HN 0.715 nan 8.310 nan 0.000 0.490 119 V N 5.702 125.679 119.914 0.105 0.000 2.409 119 V HA 0.612 4.732 4.120 0.000 0.000 0.290 119 V C -0.183 176.107 176.094 0.326 0.000 1.017 119 V CA -0.581 61.796 62.300 0.128 0.000 0.841 119 V CB 1.198 33.027 31.823 0.011 0.000 1.003 119 V HN 0.992 nan 8.190 nan 0.000 0.426 120 S N 2.301 118.175 115.700 0.291 0.000 2.627 120 S HA 0.863 5.333 4.470 0.000 0.000 0.283 120 S C 0.567 175.297 174.600 0.217 0.000 1.127 120 S CA 0.020 58.367 58.200 0.245 0.000 0.863 120 S CB 2.050 65.323 63.200 0.122 0.000 1.121 120 S HN 2.175 nan 8.310 nan 0.000 0.479 121 G N 0.349 109.177 108.800 0.047 0.000 2.143 121 G HA2 -0.178 3.782 3.960 0.000 0.000 0.249 121 G HA3 -0.178 3.782 3.960 0.000 0.000 0.249 121 G C -0.211 174.743 174.900 0.090 0.000 0.981 121 G CA 0.319 45.443 45.100 0.041 0.000 0.665 121 G HN 1.558 nan 8.290 nan 0.000 0.528 122 F N -1.021 118.982 119.950 0.088 0.000 2.403 122 F HA 0.872 5.399 4.527 0.000 0.000 0.326 122 F C -0.146 175.840 175.800 0.310 0.000 1.081 122 F CA -2.341 55.682 58.000 0.040 0.000 1.041 122 F CB 1.053 39.877 39.000 -0.292 0.000 1.234 122 F HN 0.167 nan 8.300 nan 0.000 0.503 123 Y N 1.618 122.165 120.300 0.411 0.000 2.480 123 Y HA 0.452 5.002 4.550 0.000 0.000 0.329 123 Y C -2.931 173.285 175.900 0.526 0.000 1.127 123 Y CA -2.257 56.140 58.100 0.495 0.000 1.037 123 Y CB 2.224 40.926 38.460 0.404 0.000 1.320 123 Y HN 0.430 nan 8.280 nan 0.000 0.446 124 P HA 0.245 nan 4.420 nan 0.000 0.302 124 P C 0.301 177.430 177.300 -0.286 0.000 1.301 124 P CA 0.487 63.185 63.100 -0.671 0.000 0.745 124 P CB 0.774 32.201 31.700 -0.455 0.000 1.331 125 G N -1.464 106.865 108.800 -0.786 0.000 2.838 125 G HA2 -0.026 3.935 3.960 0.000 0.000 0.210 125 G HA3 -0.026 3.935 3.960 0.000 0.000 0.210 125 G C -0.016 174.687 174.900 -0.328 0.000 1.153 125 G CA 0.111 44.597 45.100 -1.023 0.000 0.778 125 G HN 0.413 nan 8.290 nan 0.000 0.539 126 S N 0.664 116.220 115.700 -0.239 0.000 2.443 126 S HA 0.492 4.962 4.470 0.000 0.000 0.284 126 S C -0.354 174.187 174.600 -0.097 0.000 1.206 126 S CA 0.068 58.176 58.200 -0.154 0.000 1.074 126 S CB 0.929 64.034 63.200 -0.157 0.000 0.963 126 S HN 0.245 nan 8.310 nan 0.000 0.501 127 I N 1.638 122.152 120.570 -0.093 0.000 3.006 127 I HA 0.604 4.774 4.170 0.000 0.000 0.306 127 I C -0.677 175.369 176.117 -0.119 0.000 1.250 127 I CA -0.498 60.731 61.300 -0.117 0.000 0.996 127 I CB 2.239 40.051 38.000 -0.313 0.000 1.261 127 I HN 0.600 nan 8.210 nan 0.000 0.442 128 E N 4.470 124.597 120.200 -0.120 0.000 2.218 128 E HA 0.672 5.022 4.350 0.000 0.000 0.263 128 E C -1.882 174.648 176.600 -0.118 0.000 0.879 128 E CA -0.456 55.886 56.400 -0.097 0.000 0.762 128 E CB 2.272 31.933 29.700 -0.066 0.000 1.166 128 E HN 0.323 nan 8.360 nan 0.000 0.415 129 V N 3.491 123.330 119.914 -0.125 0.000 2.525 129 V HA 0.734 4.854 4.120 0.000 0.000 0.299 129 V C -0.406 175.576 176.094 -0.186 0.000 1.034 129 V CA -0.705 61.491 62.300 -0.173 0.000 0.863 129 V CB 1.516 33.222 31.823 -0.195 0.000 0.999 129 V HN 0.813 nan 8.190 nan 0.000 0.423 130 R N 2.859 123.223 120.500 -0.226 0.000 2.673 130 R HA 0.517 4.857 4.340 0.000 0.000 0.281 130 R C -1.671 174.422 176.300 -0.345 0.000 0.991 130 R CA -0.468 55.480 56.100 -0.252 0.000 0.896 130 R CB 2.296 32.463 30.300 -0.222 0.000 1.201 130 R HN 0.619 nan 8.270 nan 0.000 0.457 131 W N 2.122 123.252 121.300 -0.283 0.000 2.375 131 W HA 0.518 5.178 4.660 0.000 0.000 0.336 131 W C -0.527 175.710 176.519 -0.469 0.000 1.160 131 W CA -0.170 57.061 57.345 -0.190 0.000 1.266 131 W CB 0.912 30.319 29.460 -0.088 0.000 1.195 131 W HN 0.322 nan 8.180 nan 0.000 0.599 132 F N 1.401 121.600 119.950 0.416 0.000 2.561 132 F HA 0.373 4.901 4.527 0.000 0.000 0.313 132 F C -0.122 175.809 175.800 0.218 0.000 1.126 132 F CA -1.253 56.890 58.000 0.239 0.000 0.918 132 F CB 1.842 40.927 39.000 0.142 0.000 1.199 132 F HN 0.133 nan 8.300 nan 0.000 0.444 133 R N 2.973 123.617 120.500 0.239 0.000 2.295 133 R HA 0.431 4.771 4.340 0.000 0.000 0.324 133 R C -0.143 176.140 176.300 -0.028 0.000 0.968 133 R CA -0.296 55.775 56.100 -0.047 0.000 0.837 133 R CB 0.432 30.626 30.300 -0.177 0.000 1.133 133 R HN 0.700 nan 8.270 nan 0.000 0.450 134 N N 3.518 122.168 118.700 -0.084 0.000 2.707 134 N HA -0.232 4.508 4.740 0.000 0.000 0.253 134 N C 0.558 176.080 175.510 0.021 0.000 0.998 134 N CA 1.735 54.761 53.050 -0.040 0.000 0.751 134 N CB -1.066 37.379 38.487 -0.070 0.000 0.920 134 N HN 1.094 nan 8.380 nan 0.000 0.539 135 G N -3.331 105.513 108.800 0.073 0.000 2.199 135 G HA2 -0.242 3.719 3.960 0.000 0.000 0.254 135 G HA3 -0.242 3.719 3.960 0.000 0.000 0.254 135 G C 0.051 175.054 174.900 0.171 0.000 0.982 135 G CA 1.097 46.229 45.100 0.052 0.000 0.632 135 G HN 1.088 nan 8.290 nan 0.000 0.529 136 Q N 0.285 120.223 119.800 0.230 0.000 2.307 136 Q HA 0.768 5.108 4.340 0.000 0.000 0.262 136 Q C 0.015 176.193 176.000 0.297 0.000 0.961 136 Q CA 0.340 56.292 55.803 0.248 0.000 0.882 136 Q CB 0.884 29.692 28.738 0.116 0.000 1.264 136 Q HN 1.025 nan 8.270 nan 0.000 0.446 137 E N 1.381 121.733 120.200 0.253 0.000 2.529 137 E HA 0.125 4.475 4.350 0.000 0.000 0.259 137 E C -0.609 175.933 176.600 -0.097 0.000 0.966 137 E CA 0.174 56.445 56.400 -0.216 0.000 0.937 137 E CB 0.568 30.107 29.700 -0.269 0.000 0.923 137 E HN 0.597 nan 8.360 nan 0.000 0.468 138 E N 3.578 123.709 120.200 -0.114 0.000 2.156 138 E HA 0.215 4.565 4.350 0.000 0.000 0.279 138 E C -0.440 176.142 176.600 -0.030 0.000 0.965 138 E CA -0.167 56.220 56.400 -0.021 0.000 0.789 138 E CB 1.225 30.946 29.700 0.036 0.000 1.098 138 E HN 0.539 nan 8.360 nan 0.000 0.397 139 K N 1.860 122.246 120.400 -0.023 0.000 2.493 139 K HA 0.393 4.713 4.320 0.000 0.000 0.201 139 K C 0.122 176.714 176.600 -0.013 0.000 1.355 139 K CA 0.098 56.374 56.287 -0.018 0.000 0.953 139 K CB 0.675 33.160 32.500 -0.025 0.000 1.316 139 K HN 0.469 nan 8.250 nan 0.000 0.522 140 A N 0.819 123.630 122.820 -0.016 0.000 2.483 140 A HA 0.426 4.747 4.320 0.000 0.000 0.238 140 A C 1.115 178.680 177.584 -0.032 0.000 1.070 140 A CA 1.008 53.033 52.037 -0.019 0.000 0.770 140 A CB -0.487 18.503 19.000 -0.016 0.000 1.008 140 A HN 0.584 nan 8.150 nan 0.000 0.497 141 G N 0.136 108.913 108.800 -0.038 0.000 2.179 141 G HA2 -0.164 3.796 3.960 0.000 0.000 0.260 141 G HA3 -0.164 3.796 3.960 0.000 0.000 0.260 141 G C 0.168 175.022 174.900 -0.077 0.000 0.977 141 G CA 0.199 45.261 45.100 -0.063 0.000 0.641 141 G HN 1.427 nan 8.290 nan 0.000 0.533 142 V N 1.327 121.218 119.914 -0.038 0.000 2.385 142 V HA 0.589 4.709 4.120 0.000 0.000 0.269 142 V C 0.491 176.590 176.094 0.009 0.000 1.043 142 V CA -0.486 61.814 62.300 0.000 0.000 0.906 142 V CB 1.538 33.403 31.823 0.070 0.000 0.995 142 V HN 0.273 nan 8.190 nan 0.000 0.467 143 V N 4.266 124.184 119.914 0.007 0.000 2.715 143 V HA 0.747 4.867 4.120 0.000 0.000 0.310 143 V C -0.014 176.098 176.094 0.030 0.000 1.054 143 V CA -0.321 61.985 62.300 0.009 0.000 0.928 143 V CB 2.196 34.013 31.823 -0.010 0.000 1.007 143 V HN 0.846 nan 8.190 nan 0.000 0.437 144 S N 1.329 117.045 115.700 0.027 0.000 2.627 144 S HA 0.412 4.883 4.470 0.000 0.000 0.283 144 S C 0.579 175.198 174.600 0.032 0.000 1.127 144 S CA 0.177 58.398 58.200 0.035 0.000 0.863 144 S CB 2.233 65.456 63.200 0.037 0.000 1.121 144 S HN 0.783 nan 8.310 nan 0.000 0.479 145 T N 1.694 116.273 114.554 0.041 0.000 3.081 145 T HA 0.421 4.771 4.350 0.000 0.000 0.255 145 T C 0.908 175.635 174.700 0.047 0.000 1.113 145 T CA 1.442 63.567 62.100 0.042 0.000 1.082 145 T CB -1.152 67.748 68.868 0.052 0.000 0.939 145 T HN 1.641 nan 8.240 nan 0.000 0.506 146 G N 0.850 109.679 108.800 0.049 0.000 2.760 146 G HA2 -0.118 3.843 3.960 0.000 0.000 0.246 146 G HA3 -0.118 3.843 3.960 0.000 0.000 0.246 146 G C -0.834 174.115 174.900 0.083 0.000 1.359 146 G CA -0.409 44.723 45.100 0.053 0.000 0.861 146 G HN 0.492 nan 8.290 nan 0.000 0.541 147 L N -0.111 121.168 121.223 0.092 0.000 2.395 147 L HA 0.814 5.154 4.340 0.000 0.000 0.269 147 L C 0.346 177.317 176.870 0.168 0.000 1.133 147 L CA -0.394 54.535 54.840 0.149 0.000 0.812 147 L CB 0.936 43.064 42.059 0.115 0.000 1.125 147 L HN 0.542 nan 8.230 nan 0.000 0.452 148 I N 4.202 124.904 120.570 0.220 0.000 2.500 148 I HA 0.265 4.435 4.170 0.000 0.000 0.286 148 I C -0.591 175.541 176.117 0.026 0.000 1.063 148 I CA -0.514 60.854 61.300 0.113 0.000 1.062 148 I CB 1.694 39.727 38.000 0.056 0.000 1.223 148 I HN 0.578 nan 8.210 nan 0.000 0.435 149 Q N 4.621 124.363 119.800 -0.098 0.000 2.296 149 Q HA 0.222 4.563 4.340 0.000 0.000 0.262 149 Q C 0.481 176.309 176.000 -0.286 0.000 0.981 149 Q CA -0.207 55.344 55.803 -0.418 0.000 0.905 149 Q CB 1.164 29.670 28.738 -0.388 0.000 1.186 149 Q HN 0.512 nan 8.270 nan 0.000 0.399 150 N N 1.615 120.116 118.700 -0.331 0.000 2.422 150 N HA 0.034 4.774 4.740 0.000 0.000 0.181 150 N C 0.878 176.286 175.510 -0.171 0.000 1.080 150 N CA 0.839 53.771 53.050 -0.196 0.000 0.893 150 N CB 0.745 39.134 38.487 -0.163 0.000 0.973 150 N HN 0.902 nan 8.380 nan 0.000 0.456 151 G N 1.896 110.554 108.800 -0.237 0.000 2.179 151 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 151 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 151 G C 0.132 174.969 174.900 -0.104 0.000 0.977 151 G CA 0.658 45.648 45.100 -0.183 0.000 0.641 151 G HN 0.541 nan 8.290 nan 0.000 0.533 152 D N -1.809 118.545 120.400 -0.077 0.000 2.538 152 D HA 0.262 4.902 4.640 0.000 0.000 0.231 152 D C 0.668 177.089 176.300 0.203 0.000 1.229 152 D CA -0.808 53.233 54.000 0.067 0.000 0.828 152 D CB -0.684 40.128 40.800 0.020 0.000 1.035 152 D HN 0.689 nan 8.370 nan 0.000 0.495 153 W N 0.655 121.852 121.300 -0.172 0.000 3.910 153 W HA -0.204 4.456 4.660 0.001 0.000 0.355 153 W C -0.140 176.315 176.519 -0.107 0.000 1.359 153 W CA 0.809 58.039 57.345 -0.191 0.000 0.732 153 W CB -2.596 26.690 29.460 -0.290 0.000 2.472 153 W HN 0.316 nan 8.180 nan 0.000 1.296 154 T N -3.169 111.359 114.554 -0.043 0.000 2.868 154 T HA 0.819 5.169 4.350 0.000 0.000 0.306 154 T C -0.600 173.853 174.700 -0.412 0.000 1.224 154 T CA -0.985 61.095 62.100 -0.033 0.000 1.012 154 T CB 2.209 71.066 68.868 -0.018 0.000 1.221 154 T HN -0.052 nan 8.240 nan 0.000 0.499 155 F N 0.779 120.436 119.950 -0.488 0.000 2.613 155 F HA 0.803 5.330 4.527 0.000 0.000 0.342 155 F C 0.362 175.620 175.800 -0.902 0.000 1.066 155 F CA -0.666 56.913 58.000 -0.701 0.000 1.002 155 F CB 2.091 40.587 39.000 -0.840 0.000 1.319 155 F HN 0.973 nan 8.300 nan 0.000 0.495 156 Q N -0.556 119.092 119.800 -0.253 0.000 2.630 156 Q HA 0.709 5.049 4.340 0.000 0.000 0.295 156 Q C -1.716 174.404 176.000 0.201 0.000 0.944 156 Q CA -0.952 54.848 55.803 -0.005 0.000 0.766 156 Q CB 2.617 31.361 28.738 0.010 0.000 1.471 156 Q HN 0.694 nan 8.270 nan 0.000 0.416 157 T N 0.223 114.931 114.554 0.257 0.000 2.893 157 T HA 0.471 4.821 4.350 0.000 0.000 0.337 157 T C -1.973 172.803 174.700 0.126 0.000 1.587 157 T CA -0.642 61.570 62.100 0.186 0.000 1.066 157 T CB 1.304 70.297 68.868 0.208 0.000 1.414 157 T HN 0.563 nan 8.240 nan 0.000 0.488 158 L N 3.597 124.873 121.223 0.087 0.000 2.325 158 L HA 0.695 5.035 4.340 0.000 0.000 0.281 158 L C -0.609 176.291 176.870 0.049 0.000 1.004 158 L CA -1.163 53.713 54.840 0.060 0.000 0.823 158 L CB 1.982 44.076 42.059 0.058 0.000 1.236 158 L HN 0.405 nan 8.230 nan 0.000 0.415 159 V N 4.301 124.243 119.914 0.046 0.000 2.313 159 V HA 0.342 4.462 4.120 0.000 0.000 0.278 159 V C 0.220 176.473 176.094 0.264 0.000 1.017 159 V CA -0.373 61.990 62.300 0.104 0.000 0.823 159 V CB 1.365 33.206 31.823 0.030 0.000 1.010 159 V HN 0.672 nan 8.190 nan 0.000 0.443 160 M N 5.671 125.366 119.600 0.158 0.000 2.249 160 M HA 0.507 4.988 4.480 0.000 0.000 0.351 160 M C -0.687 175.584 176.300 -0.049 0.000 1.180 160 M CA -0.295 55.038 55.300 0.053 0.000 1.127 160 M CB 1.269 33.838 32.600 -0.053 0.000 1.546 160 M HN 0.470 nan 8.290 nan 0.000 0.461 161 L N 2.623 123.598 121.223 -0.413 0.000 2.356 161 L HA 0.491 4.831 4.340 0.000 0.000 0.277 161 L C -0.729 175.836 176.870 -0.509 0.000 0.996 161 L CA -0.339 54.095 54.840 -0.678 0.000 0.822 161 L CB 1.486 42.591 42.059 -1.591 0.000 1.256 161 L HN 0.785 nan 8.230 nan 0.000 0.413 162 E N 3.570 123.576 120.200 -0.324 0.000 2.167 162 E HA 0.628 4.978 4.350 0.000 0.000 0.284 162 E C -1.248 175.222 176.600 -0.217 0.000 1.016 162 E CA -0.123 56.133 56.400 -0.239 0.000 0.817 162 E CB 0.712 30.324 29.700 -0.147 0.000 1.080 162 E HN 0.807 nan 8.360 nan 0.000 0.397 163 T N -0.281 114.143 114.554 -0.217 0.000 2.827 163 T HA 0.351 4.701 4.350 0.000 0.000 0.328 163 T C -0.640 174.005 174.700 -0.091 0.000 1.598 163 T CA -0.951 61.072 62.100 -0.129 0.000 1.043 163 T CB 0.953 69.760 68.868 -0.103 0.000 1.447 163 T HN 0.203 nan 8.240 nan 0.000 0.491 164 V N -0.368 119.540 119.914 -0.010 0.000 2.357 164 V HA 0.773 4.893 4.120 0.000 0.000 0.284 164 V C -2.841 173.316 176.094 0.104 0.000 1.018 164 V CA -1.898 60.419 62.300 0.027 0.000 0.841 164 V CB 0.432 32.268 31.823 0.021 0.000 0.991 164 V HN 0.866 nan 8.190 nan 0.000 0.437 165 P HA 0.617 nan 4.420 nan 0.000 0.297 165 P C 0.019 177.420 177.300 0.167 0.000 1.319 165 P CA -0.110 63.158 63.100 0.281 0.000 0.810 165 P CB 0.936 32.903 31.700 0.444 0.000 0.947 166 R N 2.171 122.744 120.500 0.122 0.000 2.543 166 R HA 0.466 4.806 4.340 0.000 0.000 0.277 166 R C 0.841 177.183 176.300 0.070 0.000 1.074 166 R CA -0.140 56.002 56.100 0.071 0.000 1.076 166 R CB -1.078 29.246 30.300 0.041 0.000 0.993 166 R HN 0.726 nan 8.270 nan 0.000 0.459 167 S N 0.555 116.280 115.700 0.042 0.000 2.572 167 S HA 0.408 4.878 4.470 0.000 0.000 0.267 167 S C 1.535 176.137 174.600 0.003 0.000 1.361 167 S CA 0.325 58.535 58.200 0.017 0.000 1.009 167 S CB 0.874 64.073 63.200 -0.001 0.000 0.888 167 S HN 2.383 nan 8.310 nan 0.000 0.553 168 G N -0.064 108.726 108.800 -0.017 0.000 2.162 168 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 168 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 168 G C -0.225 174.661 174.900 -0.023 0.000 0.976 168 G CA 0.403 45.489 45.100 -0.022 0.000 0.655 168 G HN 0.843 nan 8.290 nan 0.000 0.533 169 E N -0.302 119.892 120.200 -0.010 0.000 2.249 169 E HA 0.478 4.828 4.350 0.000 0.000 0.280 169 E C -0.012 176.577 176.600 -0.018 0.000 1.016 169 E CA -0.512 55.857 56.400 -0.052 0.000 0.830 169 E CB 1.822 31.476 29.700 -0.077 0.000 1.081 169 E HN 0.237 nan 8.360 nan 0.000 0.395 170 V N 3.584 123.458 119.914 -0.066 0.000 2.266 170 V HA 0.230 4.351 4.120 0.000 0.000 0.271 170 V C -0.767 175.378 176.094 0.085 0.000 1.032 170 V CA -0.919 61.413 62.300 0.052 0.000 0.806 170 V CB -0.855 30.991 31.823 0.039 0.000 1.052 170 V HN 0.547 nan 8.190 nan 0.000 0.449 171 Y N 1.621 122.091 120.300 0.283 0.000 2.326 171 Y HA 0.565 5.115 4.550 0.000 0.000 0.333 171 Y C 1.064 177.221 175.900 0.428 0.000 1.240 171 Y CA 0.073 58.389 58.100 0.360 0.000 1.365 171 Y CB 1.285 39.959 38.460 0.357 0.000 1.289 171 Y HN 0.492 nan 8.280 nan 0.000 0.548 172 T N 1.785 116.730 114.554 0.652 0.000 3.109 172 T HA 0.176 4.526 4.350 0.000 0.000 0.311 172 T C -1.448 173.485 174.700 0.389 0.000 1.011 172 T CA -0.666 61.706 62.100 0.454 0.000 1.026 172 T CB 0.660 69.701 68.868 0.289 0.000 1.047 172 T HN 0.800 nan 8.240 nan 0.000 0.448 173 c N 4.839 123.455 118.600 0.027 0.000 2.325 173 c HA 0.663 5.233 4.570 0.000 0.000 0.347 173 c C 0.163 174.161 174.090 -0.155 0.000 1.263 173 c CA -0.207 55.856 56.329 -0.442 0.000 1.806 173 c CB -0.434 41.508 42.510 -0.947 0.000 2.405 173 c HN 0.950 nan 8.230 nan 0.000 0.537 174 Q N 4.679 124.434 119.800 -0.075 0.000 2.337 174 Q HA 0.730 5.070 4.340 0.000 0.000 0.266 174 Q C -1.730 174.226 176.000 -0.072 0.000 1.023 174 Q CA -0.510 55.296 55.803 0.006 0.000 0.829 174 Q CB 1.873 30.724 28.738 0.188 0.000 1.306 174 Q HN 0.678 nan 8.270 nan 0.000 0.449 175 V N 3.292 123.161 119.914 -0.076 0.000 2.588 175 V HA 0.447 4.568 4.120 0.000 0.000 0.304 175 V C -1.019 175.034 176.094 -0.068 0.000 1.042 175 V CA -0.704 61.531 62.300 -0.109 0.000 0.877 175 V CB 1.926 33.658 31.823 -0.152 0.000 0.996 175 V HN 0.858 nan 8.190 nan 0.000 0.425 176 E N 3.487 123.647 120.200 -0.067 0.000 2.210 176 E HA 0.617 4.968 4.350 0.000 0.000 0.266 176 E C -1.177 175.413 176.600 -0.016 0.000 0.883 176 E CA -0.648 55.732 56.400 -0.033 0.000 0.761 176 E CB 2.231 31.914 29.700 -0.029 0.000 1.156 176 E HN 0.758 nan 8.360 nan 0.000 0.412 177 H N 2.961 121.962 119.070 -0.117 0.000 3.085 177 H HA 0.167 4.723 4.556 0.000 0.000 0.356 177 H C -2.433 172.855 175.328 -0.065 0.000 1.178 177 H CA -1.917 54.054 56.048 -0.128 0.000 1.214 177 H CB 2.258 31.908 29.762 -0.187 0.000 1.881 177 H HN 0.245 nan 8.280 nan 0.000 0.538 178 P HA -0.125 nan 4.420 nan 0.000 0.226 178 P C 1.208 178.422 177.300 -0.143 0.000 1.146 178 P CA 1.475 64.383 63.100 -0.321 0.000 0.773 178 P CB 0.161 31.647 31.700 -0.357 0.000 0.772 179 S N -1.679 114.022 115.700 0.002 0.000 2.470 179 S HA 0.055 4.525 4.470 0.000 0.000 0.225 179 S C 0.780 175.453 174.600 0.123 0.000 1.006 179 S CA 0.245 58.553 58.200 0.180 0.000 0.934 179 S CB -0.920 62.521 63.200 0.401 0.000 0.778 179 S HN 0.083 nan 8.310 nan 0.000 0.517 180 V N -0.280 119.695 119.914 0.101 0.000 2.638 180 V HA 0.636 4.756 4.120 0.000 0.000 0.306 180 V C 1.099 177.209 176.094 0.027 0.000 1.052 180 V CA -0.264 62.072 62.300 0.060 0.000 0.885 180 V CB 1.023 32.882 31.823 0.061 0.000 0.999 180 V HN 0.306 nan 8.190 nan 0.000 0.424 181 T N 1.754 116.319 114.554 0.017 0.000 2.674 181 T HA -0.061 4.289 4.350 0.000 0.000 0.265 181 T C 0.936 175.637 174.700 0.002 0.000 1.039 181 T CA 1.555 63.658 62.100 0.005 0.000 1.150 181 T CB -0.440 68.431 68.868 0.005 0.000 0.864 181 T HN 0.790 nan 8.240 nan 0.000 0.427 182 S N 3.344 119.047 115.700 0.004 0.000 2.475 182 S HA 0.473 4.944 4.470 0.000 0.000 0.281 182 S C -2.532 172.068 174.600 -0.001 0.000 1.198 182 S CA -1.140 57.060 58.200 -0.001 0.000 1.063 182 S CB 0.986 64.185 63.200 -0.002 0.000 0.972 182 S HN 0.306 nan 8.310 nan 0.000 0.486 183 P HA -0.024 nan 4.420 nan 0.000 0.259 183 P C -0.695 176.598 177.300 -0.012 0.000 1.163 183 P CA 0.343 63.438 63.100 -0.009 0.000 0.760 183 P CB 0.160 31.855 31.700 -0.008 0.000 0.762 184 L N 3.161 124.375 121.223 -0.016 0.000 2.397 184 L HA 0.404 4.744 4.340 0.000 0.000 0.271 184 L C 1.023 177.880 176.870 -0.021 0.000 1.148 184 L CA 0.140 54.970 54.840 -0.017 0.000 0.825 184 L CB 0.429 42.474 42.059 -0.023 0.000 1.117 184 L HN 0.424 nan 8.230 nan 0.000 0.456 185 T N -0.313 114.235 114.554 -0.009 0.000 2.909 185 T HA 0.759 5.110 4.350 0.000 0.000 0.299 185 T C -0.711 174.001 174.700 0.020 0.000 1.073 185 T CA -0.780 61.320 62.100 -0.001 0.000 0.999 185 T CB 2.070 70.935 68.868 -0.004 0.000 1.098 185 T HN 0.201 nan 8.240 nan 0.000 0.477 186 V N 1.629 121.566 119.914 0.039 0.000 2.686 186 V HA 0.475 4.595 4.120 0.000 0.000 0.306 186 V C -0.491 175.698 176.094 0.157 0.000 1.065 186 V CA -0.847 61.504 62.300 0.085 0.000 0.894 186 V CB 1.965 33.834 31.823 0.077 0.000 1.004 186 V HN 0.995 nan 8.190 nan 0.000 0.424 187 E N 2.510 122.821 120.200 0.185 0.000 2.222 187 E HA 0.503 4.854 4.350 0.000 0.000 0.272 187 E C -1.525 175.297 176.600 0.370 0.000 0.982 187 E CA -0.621 55.927 56.400 0.247 0.000 0.842 187 E CB 2.605 32.398 29.700 0.155 0.000 1.144 187 E HN 0.654 nan 8.360 nan 0.000 0.397 188 W N 1.092 122.513 121.300 0.202 0.000 3.268 188 W HA 0.450 5.110 4.660 0.000 0.000 0.330 188 W C -1.042 175.611 176.519 0.224 0.000 1.074 188 W CA -0.258 57.202 57.345 0.193 0.000 1.263 188 W CB 0.509 30.090 29.460 0.201 0.000 1.250 188 W HN 0.547 nan 8.180 nan 0.000 0.425 189 R N 2.816 123.064 120.500 -0.421 0.000 2.732 189 R HA 0.950 5.290 4.340 0.000 0.000 0.278 189 R C -0.280 175.334 176.300 -1.142 0.000 0.976 189 R CA -0.127 55.699 56.100 -0.457 0.000 0.963 189 R CB 1.092 31.267 30.300 -0.208 0.000 1.150 189 R HN 1.067 nan 8.270 nan 0.000 0.478 190 A N 0.104 122.481 122.820 -0.737 0.000 2.246 190 A HA 0.856 5.176 4.320 0.000 0.000 0.291 190 A C 0.716 178.133 177.584 -0.279 0.000 1.103 190 A CA 0.172 51.871 52.037 -0.564 0.000 0.844 190 A CB 0.298 19.238 19.000 -0.101 0.000 1.136 190 A HN 1.657 nan 8.150 nan 0.000 0.500 191 R N -0.094 120.310 120.500 -0.159 0.000 2.828 191 R HA 0.733 5.073 4.340 0.000 0.000 0.264 191 R C 0.311 176.589 176.300 -0.037 0.000 1.022 191 R CA -0.014 56.031 56.100 -0.091 0.000 1.021 191 R CB 0.207 30.463 30.300 -0.072 0.000 1.163 191 R HN 0.986 nan 8.270 nan 0.000 0.494 192 S N 0.000 115.684 115.700 -0.027 0.000 2.498 192 S HA 0.000 4.470 4.470 0.000 0.000 0.327 192 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 192 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517