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 1seb_1_F DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 D N 2.416 122.815 120.400 -0.002 0.000 2.426 2 D HA 0.228 4.868 4.640 0.000 0.000 0.261 2 D C 1.799 178.096 176.300 -0.005 0.000 1.245 2 D CA 0.954 54.954 54.000 -0.000 0.000 0.917 2 D CB 1.319 42.119 40.800 0.001 0.000 1.123 2 D HN 0.362 nan 8.370 nan 0.000 0.508 3 T N 1.368 115.920 114.554 -0.002 0.000 3.081 3 T HA 0.058 4.408 4.350 0.000 0.000 0.255 3 T C 0.972 175.667 174.700 -0.009 0.000 1.113 3 T CA -0.188 61.908 62.100 -0.007 0.000 1.082 3 T CB 0.115 68.982 68.868 -0.001 0.000 0.939 3 T HN 0.268 nan 8.240 nan 0.000 0.506 4 R N 3.379 123.879 120.500 0.001 0.000 2.538 4 R HA 0.228 4.568 4.340 0.000 0.000 0.282 4 R C -2.210 174.075 176.300 -0.026 0.000 1.009 4 R CA -1.080 55.026 56.100 0.010 0.000 1.063 4 R CB -0.242 30.077 30.300 0.031 0.000 0.945 4 R HN 0.370 nan 8.270 nan 0.000 0.414 5 P HA 0.058 nan 4.420 nan 0.000 0.271 5 P C -0.773 176.337 177.300 -0.317 0.000 1.216 5 P CA 0.028 63.013 63.100 -0.193 0.000 0.776 5 P CB 0.870 32.466 31.700 -0.173 0.000 0.881 6 R N 2.082 122.307 120.500 -0.459 0.000 2.720 6 R HA 0.651 4.991 4.340 0.000 0.000 0.272 6 R C -0.410 175.433 176.300 -0.762 0.000 0.991 6 R CA -0.644 55.236 56.100 -0.367 0.000 1.010 6 R CB 0.694 30.895 30.300 -0.164 0.000 1.141 6 R HN 0.441 nan 8.270 nan 0.000 0.494 7 F N 0.827 120.796 119.950 0.033 0.000 2.561 7 F HA 0.465 4.992 4.527 0.000 0.000 0.313 7 F C -0.409 175.428 175.800 0.061 0.000 1.126 7 F CA -0.950 57.076 58.000 0.043 0.000 0.918 7 F CB 1.742 40.832 39.000 0.151 0.000 1.199 7 F HN 0.183 nan 8.300 nan 0.000 0.444 8 L N 3.906 125.210 121.223 0.134 0.000 2.401 8 L HA 0.608 4.948 4.340 0.000 0.000 0.266 8 L C -1.846 175.195 176.870 0.285 0.000 0.991 8 L CA -0.526 54.409 54.840 0.158 0.000 0.818 8 L CB 2.236 44.309 42.059 0.024 0.000 1.321 8 L HN 0.755 nan 8.230 nan 0.000 0.413 9 W N 5.874 127.251 121.300 0.128 0.000 2.785 9 W HA 0.572 5.232 4.660 0.000 0.000 0.333 9 W C -1.676 174.910 176.519 0.110 0.000 1.062 9 W CA -0.530 56.914 57.345 0.165 0.000 1.233 9 W CB 2.087 31.665 29.460 0.198 0.000 1.413 9 W HN 0.655 nan 8.180 nan 0.000 0.489 10 Q N 4.188 123.670 119.800 -0.529 0.000 2.331 10 Q HA 0.479 4.820 4.340 0.000 0.000 0.272 10 Q C -1.972 173.693 176.000 -0.558 0.000 1.062 10 Q CA -0.845 54.739 55.803 -0.365 0.000 0.806 10 Q CB 2.825 31.427 28.738 -0.226 0.000 1.312 10 Q HN 0.465 nan 8.270 nan 0.000 0.431 11 L N 2.956 124.011 121.223 -0.280 0.000 2.376 11 L HA 0.576 4.916 4.340 0.000 0.000 0.275 11 L C -1.799 174.959 176.870 -0.187 0.000 0.987 11 L CA -0.067 54.615 54.840 -0.263 0.000 0.828 11 L CB 1.657 43.667 42.059 -0.082 0.000 1.249 11 L HN 0.491 nan 8.230 nan 0.000 0.409 12 K N 5.031 125.262 120.400 -0.281 0.000 2.324 12 K HA 0.618 4.938 4.320 0.000 0.000 0.253 12 K C -1.607 174.816 176.600 -0.295 0.000 0.932 12 K CA -0.318 55.882 56.287 -0.145 0.000 0.799 12 K CB 1.975 34.431 32.500 -0.072 0.000 1.154 12 K HN 0.336 nan 8.250 nan 0.000 0.425 13 F N 1.653 121.650 119.950 0.078 0.000 2.467 13 F HA 0.304 4.831 4.527 0.000 0.000 0.336 13 F C -0.052 175.826 175.800 0.130 0.000 1.123 13 F CA -0.692 57.378 58.000 0.117 0.000 0.964 13 F CB 1.811 40.886 39.000 0.125 0.000 1.136 13 F HN 0.353 nan 8.300 nan 0.000 0.447 14 E N 2.514 122.849 120.200 0.226 0.000 2.199 14 E HA 0.473 4.823 4.350 0.000 0.000 0.265 14 E C -1.449 175.099 176.600 -0.087 0.000 0.882 14 E CA -0.744 55.664 56.400 0.014 0.000 0.759 14 E CB 1.854 31.532 29.700 -0.037 0.000 1.148 14 E HN 0.447 nan 8.360 nan 0.000 0.412 15 c N 3.529 121.973 118.600 -0.259 0.000 2.251 15 c HA 0.299 4.869 4.570 0.000 0.000 0.323 15 c C -0.204 173.377 174.090 -0.849 0.000 1.241 15 c CA -0.694 55.356 56.329 -0.465 0.000 1.601 15 c CB -0.628 41.616 42.510 -0.444 0.000 2.251 15 c HN 0.668 nan 8.230 nan 0.000 0.488 16 H N 2.844 121.599 119.070 -0.525 0.000 2.519 16 H HA 0.368 4.924 4.556 0.000 0.000 0.316 16 H C -0.831 174.122 175.328 -0.625 0.000 1.065 16 H CA 0.015 55.785 56.048 -0.464 0.000 1.264 16 H CB 0.909 30.553 29.762 -0.198 0.000 1.413 16 H HN 0.500 nan 8.280 nan 0.000 0.465 17 F N 3.301 123.120 119.950 -0.219 0.000 2.436 17 F HA 0.325 4.853 4.527 0.000 0.000 0.340 17 F C -0.264 175.310 175.800 -0.378 0.000 1.113 17 F CA -0.708 57.188 58.000 -0.173 0.000 1.022 17 F CB 0.838 39.811 39.000 -0.046 0.000 1.128 17 F HN 0.313 nan 8.300 nan 0.000 0.466 18 F N 1.387 121.452 119.950 0.191 0.000 2.520 18 F HA 0.351 4.878 4.527 0.000 0.000 0.322 18 F C 0.403 176.248 175.800 0.076 0.000 1.103 18 F CA -1.550 56.518 58.000 0.113 0.000 0.926 18 F CB 1.313 40.353 39.000 0.066 0.000 1.154 18 F HN 0.502 nan 8.300 nan 0.000 0.453 19 N N 2.356 121.188 118.700 0.219 0.000 2.667 19 N HA -0.164 4.576 4.740 0.000 0.000 0.263 19 N C 0.485 176.042 175.510 0.078 0.000 1.038 19 N CA 1.233 54.359 53.050 0.127 0.000 0.749 19 N CB -0.717 37.837 38.487 0.112 0.000 0.892 19 N HN 1.241 nan 8.380 nan 0.000 0.546 20 G N 0.386 109.221 108.800 0.059 0.000 2.595 20 G HA2 -0.345 3.615 3.960 0.000 0.000 0.297 20 G HA3 -0.345 3.615 3.960 0.000 0.000 0.297 20 G C 0.444 175.215 174.900 -0.216 0.000 1.181 20 G CA 1.331 46.411 45.100 -0.034 0.000 0.963 20 G HN 1.388 nan 8.290 nan 0.000 0.541 21 T N -1.440 112.959 114.554 -0.258 0.000 3.331 21 T HA 0.601 4.951 4.350 0.000 0.000 0.282 21 T C 1.014 175.715 174.700 0.002 0.000 1.010 21 T CA 1.013 63.004 62.100 -0.182 0.000 0.928 21 T CB 1.457 70.116 68.868 -0.348 0.000 1.154 21 T HN 0.664 nan 8.240 nan 0.000 0.516 22 E N 1.752 121.978 120.200 0.043 0.000 2.107 22 E HA 0.069 4.419 4.350 0.000 0.000 0.191 22 E C 1.091 177.741 176.600 0.082 0.000 0.982 22 E CA 0.782 57.214 56.400 0.053 0.000 0.809 22 E CB 0.217 29.948 29.700 0.050 0.000 0.756 22 E HN 0.638 nan 8.360 nan 0.000 0.459 23 R N 0.015 120.607 120.500 0.154 0.000 2.513 23 R HA 0.623 4.963 4.340 0.000 0.000 0.301 23 R C -1.367 175.110 176.300 0.296 0.000 0.968 23 R CA -0.522 55.672 56.100 0.156 0.000 0.872 23 R CB 1.563 31.897 30.300 0.057 0.000 1.177 23 R HN 0.023 nan 8.270 nan 0.000 0.444 24 V N 2.523 122.557 119.914 0.201 0.000 2.709 24 V HA 0.726 4.846 4.120 0.000 0.000 0.308 24 V C -0.347 175.819 176.094 0.120 0.000 1.062 24 V CA -0.974 61.413 62.300 0.145 0.000 0.901 24 V CB 1.978 33.862 31.823 0.102 0.000 1.003 24 V HN 0.894 nan 8.190 nan 0.000 0.425 25 R N 3.832 124.405 120.500 0.123 0.000 2.514 25 R HA 0.671 5.011 4.340 0.000 0.000 0.296 25 R C -1.926 174.463 176.300 0.148 0.000 1.012 25 R CA -0.652 55.535 56.100 0.145 0.000 0.897 25 R CB 1.706 32.126 30.300 0.199 0.000 1.184 25 R HN 0.638 nan 8.270 nan 0.000 0.440 26 L N 5.047 126.369 121.223 0.165 0.000 2.307 26 L HA 0.534 4.874 4.340 0.000 0.000 0.282 26 L C -1.599 175.423 176.870 0.253 0.000 1.051 26 L CA -0.533 54.441 54.840 0.224 0.000 0.804 26 L CB 1.483 43.714 42.059 0.287 0.000 1.197 26 L HN 0.710 nan 8.230 nan 0.000 0.431 27 L N 5.038 126.415 121.223 0.257 0.000 2.406 27 L HA 0.500 4.840 4.340 0.000 0.000 0.270 27 L C -0.778 176.195 176.870 0.171 0.000 0.982 27 L CA -0.121 54.838 54.840 0.198 0.000 0.843 27 L CB 1.442 43.609 42.059 0.180 0.000 1.225 27 L HN 0.795 nan 8.230 nan 0.000 0.412 28 E N 5.927 126.221 120.200 0.158 0.000 2.191 28 E HA 0.651 5.001 4.350 0.000 0.000 0.278 28 E C -1.252 175.320 176.600 -0.046 0.000 0.972 28 E CA -0.756 55.613 56.400 -0.052 0.000 0.804 28 E CB 1.049 30.719 29.700 -0.049 0.000 1.110 28 E HN 0.684 nan 8.360 nan 0.000 0.394 29 R N 2.682 123.083 120.500 -0.166 0.000 2.604 29 R HA 0.504 4.844 4.340 0.000 0.000 0.281 29 R C -1.323 174.892 176.300 -0.141 0.000 1.020 29 R CA -0.827 55.233 56.100 -0.067 0.000 0.899 29 R CB 0.809 31.089 30.300 -0.033 0.000 1.205 29 R HN 0.415 nan 8.270 nan 0.000 0.450 30 C N 3.133 122.394 119.300 -0.065 0.000 2.319 30 C HA 0.609 5.069 4.460 0.000 0.000 0.335 30 C C 0.061 174.874 174.990 -0.295 0.000 1.274 30 C CA -0.617 58.245 59.018 -0.261 0.000 1.806 30 C CB -0.303 27.430 27.740 -0.012 0.000 2.329 30 C HN 0.698 nan 8.230 nan 0.000 0.524 31 I N 3.189 123.450 120.570 -0.514 0.000 2.418 31 I HA 0.252 4.422 4.170 0.000 0.000 0.287 31 I C 0.255 176.232 176.117 -0.235 0.000 1.008 31 I CA -0.282 60.860 61.300 -0.263 0.000 1.104 31 I CB 0.801 38.675 38.000 -0.209 0.000 1.264 31 I HN 0.669 nan 8.210 nan 0.000 0.438 32 Y N 6.475 126.746 120.300 -0.049 0.000 2.716 32 Y HA 0.005 4.555 4.550 0.000 0.000 0.230 32 Y C 1.620 177.599 175.900 0.131 0.000 0.969 32 Y CA 1.267 59.486 58.100 0.199 0.000 0.989 32 Y CB -0.081 38.549 38.460 0.282 0.000 1.059 32 Y HN 0.544 nan 8.280 nan 0.000 0.474 33 N N -0.052 118.370 118.700 -0.462 0.000 2.131 33 N HA -0.093 4.647 4.740 0.000 0.000 0.190 33 N C 1.112 176.525 175.510 -0.162 0.000 1.055 33 N CA 1.638 54.453 53.050 -0.391 0.000 0.853 33 N CB -0.379 37.841 38.487 -0.444 0.000 1.035 33 N HN 0.584 nan 8.380 nan 0.000 0.440 34 Q N 0.206 119.945 119.800 -0.101 0.000 2.086 34 Q HA 0.119 4.459 4.340 0.000 0.000 0.220 34 Q C -0.941 175.045 176.000 -0.024 0.000 0.792 34 Q CA -0.099 55.668 55.803 -0.059 0.000 1.062 34 Q CB 0.808 29.515 28.738 -0.052 0.000 1.198 34 Q HN 0.254 nan 8.270 nan 0.000 0.466 35 E N 1.258 121.461 120.200 0.006 0.000 2.129 35 E HA 0.127 4.477 4.350 0.000 0.000 0.268 35 E C -1.150 175.486 176.600 0.061 0.000 0.900 35 E CA -0.348 56.082 56.400 0.050 0.000 0.755 35 E CB 1.172 30.935 29.700 0.105 0.000 1.117 35 E HN 0.220 nan 8.360 nan 0.000 0.410 36 E N 3.283 123.502 120.200 0.032 0.000 2.257 36 E HA 0.031 4.381 4.350 0.000 0.000 0.278 36 E C 0.312 176.950 176.600 0.063 0.000 1.049 36 E CA 0.110 56.523 56.400 0.022 0.000 0.876 36 E CB 0.822 30.527 29.700 0.008 0.000 1.035 36 E HN 0.662 nan 8.360 nan 0.000 0.419 37 S N 3.043 118.798 115.700 0.091 0.000 2.468 37 S HA 0.098 4.568 4.470 0.000 0.000 0.226 37 S C 0.499 175.165 174.600 0.110 0.000 1.051 37 S CA 0.260 58.531 58.200 0.117 0.000 0.943 37 S CB 0.261 63.567 63.200 0.176 0.000 0.810 37 S HN 0.305 nan 8.310 nan 0.000 0.509 38 V N 1.050 121.052 119.914 0.147 0.000 3.087 38 V HA 0.807 4.927 4.120 0.000 0.000 0.306 38 V C -0.839 175.410 176.094 0.258 0.000 1.187 38 V CA -1.292 61.129 62.300 0.202 0.000 0.999 38 V CB 1.805 33.782 31.823 0.256 0.000 1.049 38 V HN 0.779 nan 8.190 nan 0.000 0.431 39 R N 1.594 122.272 120.500 0.296 0.000 2.734 39 R HA 0.780 5.120 4.340 0.000 0.000 0.271 39 R C -2.230 174.222 176.300 0.252 0.000 1.021 39 R CA -0.739 55.516 56.100 0.258 0.000 0.893 39 R CB 2.039 32.408 30.300 0.116 0.000 1.244 39 R HN 0.700 nan 8.270 nan 0.000 0.464 40 F N 1.823 121.756 119.950 -0.028 0.000 2.477 40 F HA 0.432 4.959 4.527 0.000 0.000 0.335 40 F C -1.311 174.424 175.800 -0.110 0.000 1.130 40 F CA -0.730 57.120 58.000 -0.250 0.000 0.948 40 F CB 1.875 40.530 39.000 -0.576 0.000 1.154 40 F HN 0.629 nan 8.300 nan 0.000 0.439 41 D N 3.534 123.541 120.400 -0.655 0.000 2.425 41 D HA 0.168 4.809 4.640 0.000 0.000 0.240 41 D C 0.783 176.707 176.300 -0.627 0.000 1.080 41 D CA -0.130 53.636 54.000 -0.389 0.000 0.836 41 D CB 2.068 42.727 40.800 -0.235 0.000 1.125 41 D HN 0.611 nan 8.370 nan 0.000 0.525 42 S N 2.721 118.259 115.700 -0.271 0.000 2.440 42 S HA -0.199 4.271 4.470 0.000 0.000 0.240 42 S C 1.037 175.548 174.600 -0.147 0.000 1.014 42 S CA 0.839 58.965 58.200 -0.124 0.000 0.980 42 S CB 0.044 63.325 63.200 0.135 0.000 0.775 42 S HN 0.475 nan 8.310 nan 0.000 0.499 43 D N 0.764 121.075 120.400 -0.149 0.000 2.312 43 D HA 0.101 4.742 4.640 0.000 0.000 0.211 43 D C 1.739 177.953 176.300 -0.143 0.000 0.964 43 D CA 0.443 54.373 54.000 -0.117 0.000 0.877 43 D CB 0.097 40.836 40.800 -0.101 0.000 0.924 43 D HN 0.409 nan 8.370 nan 0.000 0.515 44 V N -0.889 118.889 119.914 -0.227 0.000 2.788 44 V HA 0.256 4.376 4.120 0.000 0.000 0.241 44 V C 1.842 177.804 176.094 -0.220 0.000 1.083 44 V CA 1.036 63.212 62.300 -0.208 0.000 1.103 44 V CB 0.438 32.123 31.823 -0.229 0.000 0.800 44 V HN 0.301 nan 8.190 nan 0.000 0.476 45 G N 1.183 109.750 108.800 -0.389 0.000 2.176 45 G HA2 -0.191 3.769 3.960 0.000 0.000 0.232 45 G HA3 -0.191 3.769 3.960 0.000 0.000 0.232 45 G C 0.081 174.903 174.900 -0.131 0.000 0.986 45 G CA 0.370 45.336 45.100 -0.223 0.000 0.643 45 G HN 0.729 nan 8.290 nan 0.000 0.522 46 E N -1.246 118.763 120.200 -0.318 0.000 2.437 46 E HA 0.635 4.986 4.350 0.000 0.000 0.280 46 E C -0.894 175.662 176.600 -0.073 0.000 1.044 46 E CA -1.418 54.977 56.400 -0.007 0.000 0.826 46 E CB 0.700 30.459 29.700 0.099 0.000 1.358 46 E HN 0.135 nan 8.360 nan 0.000 0.459 47 Y N 0.407 120.865 120.300 0.263 0.000 2.379 47 Y HA 0.382 4.932 4.550 0.000 0.000 0.337 47 Y C 0.381 176.352 175.900 0.119 0.000 1.238 47 Y CA -0.056 58.196 58.100 0.253 0.000 1.405 47 Y CB 0.775 39.453 38.460 0.362 0.000 1.310 47 Y HN 0.176 nan 8.280 nan 0.000 0.569 48 R N 1.347 121.994 120.500 0.245 0.000 2.533 48 R HA 0.501 4.841 4.340 0.000 0.000 0.288 48 R C -1.012 175.365 176.300 0.129 0.000 1.039 48 R CA -1.269 54.909 56.100 0.131 0.000 0.909 48 R CB 1.620 31.953 30.300 0.054 0.000 1.195 48 R HN 0.763 nan 8.270 nan 0.000 0.438 49 A N 2.362 125.235 122.820 0.089 0.000 2.520 49 A HA 0.208 4.528 4.320 0.000 0.000 0.245 49 A C 1.066 178.684 177.584 0.057 0.000 1.072 49 A CA -0.179 51.896 52.037 0.063 0.000 0.761 49 A CB 0.475 19.489 19.000 0.025 0.000 1.004 49 A HN 0.502 nan 8.150 nan 0.000 0.499 50 V N 2.111 122.063 119.914 0.063 0.000 2.685 50 V HA 0.044 4.164 4.120 0.000 0.000 0.244 50 V C 1.442 177.560 176.094 0.041 0.000 1.054 50 V CA 2.130 64.460 62.300 0.049 0.000 1.076 50 V CB -0.190 31.665 31.823 0.053 0.000 0.725 50 V HN 1.102 nan 8.190 nan 0.000 0.467 51 T N -3.924 110.657 114.554 0.046 0.000 2.864 51 T HA 0.318 4.668 4.350 0.000 0.000 0.289 51 T C 0.590 175.308 174.700 0.030 0.000 1.082 51 T CA -0.578 61.546 62.100 0.041 0.000 1.009 51 T CB 1.730 70.631 68.868 0.055 0.000 1.234 51 T HN 0.051 nan 8.240 nan 0.000 0.526 52 E N 0.331 120.545 120.200 0.023 0.000 2.331 52 E HA -0.040 4.310 4.350 0.000 0.000 0.199 52 E C 1.844 178.440 176.600 -0.006 0.000 1.008 52 E CA 0.520 56.925 56.400 0.007 0.000 0.843 52 E CB -0.388 29.314 29.700 0.005 0.000 0.761 52 E HN 0.559 nan 8.360 nan 0.000 0.507 53 L N 0.027 121.254 121.223 0.007 0.000 2.156 53 L HA -0.014 4.326 4.340 0.000 0.000 0.208 53 L C 2.238 179.086 176.870 -0.038 0.000 1.095 53 L CA 1.214 56.044 54.840 -0.017 0.000 0.770 53 L CB -0.450 41.616 42.059 0.012 0.000 0.914 53 L HN 0.189 nan 8.230 nan 0.000 0.439 54 G N -0.785 108.009 108.800 -0.010 0.000 2.623 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 54 G C 1.899 176.745 174.900 -0.091 0.000 1.138 54 G CA 0.711 45.787 45.100 -0.040 0.000 0.794 54 G HN 0.350 nan 8.290 nan 0.000 0.535 55 R N 1.361 121.827 120.500 -0.057 0.000 2.113 55 R HA -0.111 4.229 4.340 0.000 0.000 0.244 55 R C 0.847 177.084 176.300 -0.105 0.000 1.142 55 R CA 2.223 58.288 56.100 -0.058 0.000 0.953 55 R CB -2.378 27.899 30.300 -0.038 0.000 0.860 55 R HN 0.468 nan 8.270 nan 0.000 0.438 56 P HA -0.111 nan 4.420 nan 0.000 0.215 56 P C 0.348 177.490 177.300 -0.262 0.000 1.153 56 P CA 1.298 64.294 63.100 -0.173 0.000 0.853 56 P CB 0.025 31.614 31.700 -0.184 0.000 0.788 57 D N -0.370 119.777 120.400 -0.421 0.000 2.097 57 D HA -0.117 4.524 4.640 0.000 0.000 0.197 57 D C 2.069 177.901 176.300 -0.779 0.000 0.984 57 D CA 1.614 55.065 54.000 -0.914 0.000 0.826 57 D CB -1.032 39.053 40.800 -1.191 0.000 0.973 57 D HN 0.052 nan 8.370 nan 0.000 0.460 58 A N 1.349 123.956 122.820 -0.355 0.000 1.908 58 A HA -0.245 4.075 4.320 0.000 0.000 0.218 58 A C 2.088 179.667 177.584 -0.008 0.000 1.181 58 A CA 1.719 53.718 52.037 -0.065 0.000 0.627 58 A CB -0.622 18.413 19.000 0.060 0.000 0.818 58 A HN 0.242 nan 8.150 nan 0.000 0.445 59 E N -1.790 118.388 120.200 -0.038 0.000 2.072 59 E HA -0.197 4.153 4.350 0.000 0.000 0.191 59 E C 1.966 178.614 176.600 0.081 0.000 0.985 59 E CA 1.423 57.839 56.400 0.026 0.000 0.801 59 E CB -0.330 29.372 29.700 0.004 0.000 0.750 59 E HN 0.774 nan 8.360 nan 0.000 0.452 60 Y N 0.751 120.958 120.300 -0.155 0.000 2.109 60 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 60 Y C 1.820 177.748 175.900 0.046 0.000 1.131 60 Y CA 1.246 59.287 58.100 -0.099 0.000 1.121 60 Y CB -0.605 37.725 38.460 -0.217 0.000 0.987 60 Y HN 0.083 nan 8.280 nan 0.000 0.495 61 W N 0.947 122.101 121.300 -0.243 0.000 2.350 61 W HA -0.193 4.467 4.660 0.000 0.000 0.289 61 W C 1.971 178.418 176.519 -0.120 0.000 1.215 61 W CA 1.295 58.375 57.345 -0.442 0.000 1.236 61 W CB -1.467 27.471 29.460 -0.870 0.000 1.130 61 W HN 0.211 nan 8.180 nan 0.000 0.541 62 N N -0.081 118.764 118.700 0.243 0.000 2.512 62 N HA -0.117 4.623 4.740 0.000 0.000 0.183 62 N C 1.919 177.530 175.510 0.169 0.000 1.073 62 N CA 1.455 54.673 53.050 0.280 0.000 0.911 62 N CB -0.454 38.189 38.487 0.259 0.000 0.964 62 N HN 0.168 nan 8.380 nan 0.000 0.447 63 S N 0.099 115.874 115.700 0.124 0.000 2.414 63 S HA -0.040 4.430 4.470 0.000 0.000 0.227 63 S C 0.800 175.443 174.600 0.070 0.000 1.022 63 S CA 0.281 58.542 58.200 0.102 0.000 0.958 63 S CB -0.178 63.105 63.200 0.138 0.000 0.797 63 S HN 0.245 nan 8.310 nan 0.000 0.493 64 Q N 1.579 121.399 119.800 0.033 0.000 2.664 64 Q HA 0.242 4.582 4.340 0.000 0.000 0.223 64 Q C 0.377 176.399 176.000 0.037 0.000 1.298 64 Q CA -0.432 55.373 55.803 0.003 0.000 0.965 64 Q CB 0.521 29.210 28.738 -0.082 0.000 1.510 64 Q HN 0.275 nan 8.270 nan 0.000 0.567 65 K N 1.725 122.153 120.400 0.047 0.000 2.281 65 K HA -0.179 4.141 4.320 0.000 0.000 0.203 65 K C 1.171 177.790 176.600 0.032 0.000 1.046 65 K CA 1.095 57.414 56.287 0.053 0.000 0.938 65 K CB -0.012 32.517 32.500 0.049 0.000 0.737 65 K HN 0.657 nan 8.250 nan 0.000 0.458 66 D N 1.225 121.632 120.400 0.011 0.000 2.087 66 D HA -0.212 4.428 4.640 0.000 0.000 0.192 66 D C 2.069 178.355 176.300 -0.023 0.000 0.993 66 D CA 0.797 54.792 54.000 -0.008 0.000 0.828 66 D CB -0.695 40.094 40.800 -0.019 0.000 0.968 66 D HN 0.083 nan 8.370 nan 0.000 0.448 67 L N 0.866 122.070 121.223 -0.031 0.000 1.971 67 L HA -0.157 4.184 4.340 0.000 0.000 0.215 67 L C 2.596 179.443 176.870 -0.039 0.000 1.072 67 L CA 1.486 56.294 54.840 -0.053 0.000 0.758 67 L CB -0.783 41.243 42.059 -0.054 0.000 0.889 67 L HN 0.027 nan 8.230 nan 0.000 0.433 68 L N -0.608 120.641 121.223 0.044 0.000 2.189 68 L HA -0.216 4.124 4.340 0.000 0.000 0.214 68 L C 2.541 179.421 176.870 0.017 0.000 1.097 68 L CA 1.165 56.044 54.840 0.064 0.000 0.764 68 L CB -0.678 41.473 42.059 0.153 0.000 0.900 68 L HN 0.438 nan 8.230 nan 0.000 0.436 69 E N -0.653 119.549 120.200 0.003 0.000 2.140 69 E HA -0.160 4.190 4.350 0.000 0.000 0.191 69 E C 2.015 178.596 176.600 -0.031 0.000 0.973 69 E CA 0.418 56.820 56.400 0.004 0.000 0.829 69 E CB -0.092 29.615 29.700 0.011 0.000 0.781 69 E HN 0.438 nan 8.360 nan 0.000 0.466 70 Q N 1.243 121.003 119.800 -0.067 0.000 2.050 70 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 70 Q C 1.972 177.891 176.000 -0.134 0.000 0.980 70 Q CA 1.165 56.914 55.803 -0.089 0.000 0.840 70 Q CB 0.021 28.696 28.738 -0.106 0.000 0.898 70 Q HN 0.071 nan 8.270 nan 0.000 0.424 71 R N 0.384 120.733 120.500 -0.251 0.000 2.073 71 R HA -0.071 4.270 4.340 0.000 0.000 0.234 71 R C 2.405 178.554 176.300 -0.252 0.000 1.134 71 R CA 1.284 57.108 56.100 -0.460 0.000 0.952 71 R CB -0.610 29.033 30.300 -1.095 0.000 0.850 71 R HN 0.347 nan 8.270 nan 0.000 0.433 72 R N 0.248 120.698 120.500 -0.084 0.000 2.127 72 R HA -0.056 4.284 4.340 0.000 0.000 0.238 72 R C 1.954 178.306 176.300 0.087 0.000 1.134 72 R CA 1.410 57.587 56.100 0.129 0.000 0.975 72 R CB -0.188 30.196 30.300 0.140 0.000 0.865 72 R HN 0.188 nan 8.270 nan 0.000 0.447 73 A N 0.278 123.117 122.820 0.032 0.000 2.238 73 A HA 0.231 4.551 4.320 0.000 0.000 0.210 73 A C 2.076 179.696 177.584 0.059 0.000 1.179 73 A CA 0.670 52.732 52.037 0.042 0.000 0.827 73 A CB -0.022 18.991 19.000 0.020 0.000 0.856 73 A HN 0.317 nan 8.150 nan 0.000 0.488 74 A N 0.387 123.235 122.820 0.047 0.000 1.978 74 A HA -0.094 4.226 4.320 0.000 0.000 0.220 74 A C 2.221 179.924 177.584 0.198 0.000 1.170 74 A CA 1.977 54.076 52.037 0.103 0.000 0.636 74 A CB -1.178 17.842 19.000 0.034 0.000 0.810 74 A HN 1.240 nan 8.150 nan 0.000 0.448 75 V N -2.787 117.228 119.914 0.168 0.000 2.867 75 V HA -0.168 3.953 4.120 0.000 0.000 0.260 75 V C 1.369 177.554 176.094 0.152 0.000 1.099 75 V CA 2.488 64.885 62.300 0.163 0.000 1.122 75 V CB -0.482 31.420 31.823 0.132 0.000 0.708 75 V HN 0.470 nan 8.190 nan 0.000 0.490 76 D N 0.851 121.331 120.400 0.133 0.000 2.615 76 D HA -0.006 4.635 4.640 0.000 0.000 0.259 76 D C 2.445 178.824 176.300 0.132 0.000 0.999 76 D CA 1.733 55.803 54.000 0.116 0.000 0.938 76 D CB 0.214 41.062 40.800 0.079 0.000 1.121 76 D HN 0.699 nan 8.370 nan 0.000 0.487 77 T N -1.329 113.299 114.554 0.123 0.000 2.904 77 T HA -0.153 4.197 4.350 0.000 0.000 0.267 77 T C 1.882 176.718 174.700 0.227 0.000 1.059 77 T CA 0.811 62.981 62.100 0.116 0.000 1.137 77 T CB -0.210 68.697 68.868 0.063 0.000 0.879 77 T HN 0.101 nan 8.240 nan 0.000 0.467 78 Y N 0.132 120.492 120.300 0.101 0.000 2.447 78 Y HA 0.293 4.843 4.550 0.000 0.000 0.286 78 Y C 2.543 178.543 175.900 0.166 0.000 1.153 78 Y CA -0.504 57.665 58.100 0.115 0.000 1.241 78 Y CB -0.390 38.086 38.460 0.026 0.000 1.284 78 Y HN 0.240 nan 8.280 nan 0.000 0.520 79 c N 1.544 120.198 118.600 0.090 0.000 2.491 79 c HA -0.109 4.461 4.570 0.000 0.000 0.283 79 c C 2.668 176.914 174.090 0.260 0.000 1.238 79 c CA 1.538 57.910 56.329 0.071 0.000 1.735 79 c CB -1.194 41.376 42.510 0.100 0.000 2.080 79 c HN 0.510 nan 8.230 nan 0.000 0.463 80 R N -0.430 120.222 120.500 0.254 0.000 2.159 80 R HA -0.160 4.180 4.340 0.000 0.000 0.237 80 R C 2.123 178.521 176.300 0.164 0.000 1.131 80 R CA 1.602 57.817 56.100 0.191 0.000 0.982 80 R CB -0.503 29.877 30.300 0.134 0.000 0.868 80 R HN 0.703 nan 8.270 nan 0.000 0.453 81 H N 1.002 120.112 119.070 0.067 0.000 2.326 81 H HA -0.010 4.546 4.556 0.000 0.000 0.301 81 H C 1.601 176.943 175.328 0.022 0.000 1.081 81 H CA 1.684 57.758 56.048 0.044 0.000 1.334 81 H CB -0.084 29.707 29.762 0.049 0.000 1.385 81 H HN 0.062 nan 8.280 nan 0.000 0.504 82 N N -0.324 118.238 118.700 -0.229 0.000 2.188 82 N HA -0.173 4.567 4.740 0.000 0.000 0.184 82 N C 1.727 177.125 175.510 -0.186 0.000 1.018 82 N CA 1.168 54.038 53.050 -0.300 0.000 0.858 82 N CB -0.773 37.547 38.487 -0.279 0.000 0.989 82 N HN 0.434 nan 8.380 nan 0.000 0.426 83 Y N 1.312 121.457 120.300 -0.258 0.000 2.207 83 Y HA -0.111 4.439 4.550 0.000 0.000 0.287 83 Y C 2.241 177.951 175.900 -0.317 0.000 1.156 83 Y CA 1.780 59.630 58.100 -0.416 0.000 1.182 83 Y CB -0.561 37.453 38.460 -0.743 0.000 0.979 83 Y HN 0.040 nan 8.280 nan 0.000 0.521 84 G N -1.194 107.623 108.800 0.029 0.000 2.421 84 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 84 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 84 G C 1.619 176.474 174.900 -0.076 0.000 1.143 84 G CA 0.991 46.099 45.100 0.013 0.000 0.784 84 G HN 0.346 nan 8.290 nan 0.000 0.541 85 V N 1.081 120.897 119.914 -0.164 0.000 2.453 85 V HA 0.035 4.155 4.120 0.000 0.000 0.247 85 V C 2.843 178.879 176.094 -0.097 0.000 1.048 85 V CA 1.951 64.180 62.300 -0.117 0.000 1.049 85 V CB -0.448 31.248 31.823 -0.212 0.000 0.672 85 V HN 0.424 nan 8.190 nan 0.000 0.457 86 G N -1.354 107.240 108.800 -0.345 0.000 2.887 86 G HA2 -0.053 3.907 3.960 0.000 0.000 0.211 86 G HA3 -0.053 3.907 3.960 0.000 0.000 0.211 86 G C 1.281 175.618 174.900 -0.938 0.000 1.152 86 G CA 0.424 44.985 45.100 -0.898 0.000 0.769 86 G HN 0.501 nan 8.290 nan 0.000 0.541 87 E N 1.614 121.473 120.200 -0.567 0.000 2.113 87 E HA -0.304 4.046 4.350 0.000 0.000 0.210 87 E C 2.644 179.035 176.600 -0.348 0.000 1.040 87 E CA 2.021 58.126 56.400 -0.490 0.000 0.847 87 E CB -0.094 29.425 29.700 -0.302 0.000 0.755 87 E HN 0.533 nan 8.360 nan 0.000 0.459 88 S N -0.133 115.444 115.700 -0.205 0.000 2.423 88 S HA -0.155 4.315 4.470 0.000 0.000 0.231 88 S C 1.677 176.261 174.600 -0.026 0.000 1.014 88 S CA 1.136 59.298 58.200 -0.064 0.000 0.965 88 S CB -0.551 62.675 63.200 0.043 0.000 0.785 88 S HN 0.494 nan 8.310 nan 0.000 0.495 89 F N 1.710 121.558 119.950 -0.171 0.000 2.695 89 F HA 0.475 5.002 4.527 0.000 0.000 0.303 89 F C 1.397 177.010 175.800 -0.312 0.000 1.091 89 F CA 0.117 57.977 58.000 -0.233 0.000 1.300 89 F CB -0.433 38.417 39.000 -0.249 0.000 1.071 89 F HN 0.313 nan 8.300 nan 0.000 0.578 90 T N -3.380 110.885 114.554 -0.483 0.000 3.431 90 T HA 0.125 4.475 4.350 0.000 0.000 0.207 90 T C 1.515 176.165 174.700 -0.083 0.000 0.979 90 T CA 0.786 62.709 62.100 -0.295 0.000 1.141 90 T CB -0.804 67.852 68.868 -0.352 0.000 1.278 90 T HN -0.070 nan 8.240 nan 0.000 0.334 91 V N 2.593 122.371 119.914 -0.226 0.000 2.380 91 V HA -0.131 3.989 4.120 0.000 0.000 0.251 91 V C 2.079 178.139 176.094 -0.055 0.000 1.063 91 V CA 1.823 64.021 62.300 -0.170 0.000 1.055 91 V CB -0.831 30.730 31.823 -0.436 0.000 0.657 91 V HN 0.573 nan 8.190 nan 0.000 0.455 92 Q N -0.349 119.401 119.800 -0.084 0.000 2.201 92 Q HA 0.193 4.533 4.340 0.000 0.000 0.217 92 Q C 0.829 176.846 176.000 0.027 0.000 0.860 92 Q CA -0.164 55.627 55.803 -0.019 0.000 0.984 92 Q CB 0.051 28.766 28.738 -0.039 0.000 1.095 92 Q HN 0.638 nan 8.270 nan 0.000 0.477 93 R N 1.279 121.817 120.500 0.063 0.000 2.594 93 R HA 0.257 4.597 4.340 0.000 0.000 0.272 93 R C -0.574 175.847 176.300 0.201 0.000 1.074 93 R CA 0.147 56.293 56.100 0.076 0.000 1.105 93 R CB 0.634 30.917 30.300 -0.028 0.000 1.008 93 R HN -0.047 nan 8.270 nan 0.000 0.472 94 R N 3.119 123.753 120.500 0.224 0.000 2.549 94 R HA 0.284 4.624 4.340 0.000 0.000 0.291 94 R C -1.686 174.765 176.300 0.252 0.000 1.164 94 R CA -0.714 55.545 56.100 0.264 0.000 0.973 94 R CB 2.210 32.606 30.300 0.160 0.000 1.210 94 R HN 0.321 nan 8.270 nan 0.000 0.422 95 V N 2.122 122.242 119.914 0.344 0.000 2.487 95 V HA 0.292 4.412 4.120 0.000 0.000 0.298 95 V C 0.193 176.457 176.094 0.283 0.000 1.028 95 V CA -0.838 61.620 62.300 0.263 0.000 0.860 95 V CB 1.890 33.871 31.823 0.262 0.000 0.991 95 V HN 0.666 nan 8.190 nan 0.000 0.427 96 E N 6.626 126.938 120.200 0.187 0.000 2.373 96 E HA 0.404 4.754 4.350 0.000 0.000 0.263 96 E C -2.362 174.289 176.600 0.086 0.000 1.073 96 E CA -1.523 54.953 56.400 0.127 0.000 0.894 96 E CB 1.477 31.235 29.700 0.096 0.000 1.008 96 E HN 0.500 nan 8.360 nan 0.000 0.420 97 P HA 0.270 nan 4.420 nan 0.000 0.283 97 P C -1.437 175.886 177.300 0.038 0.000 1.271 97 P CA -0.709 62.424 63.100 0.055 0.000 0.841 97 P CB 1.256 32.907 31.700 -0.082 0.000 1.122 98 K N 1.052 121.494 120.400 0.070 0.000 2.274 98 K HA 0.421 4.741 4.320 0.000 0.000 0.262 98 K C -1.099 175.530 176.600 0.049 0.000 0.961 98 K CA -0.888 55.428 56.287 0.050 0.000 0.833 98 K CB 0.638 33.172 32.500 0.057 0.000 1.102 98 K HN 0.160 nan 8.250 nan 0.000 0.436 99 V N 3.200 123.128 119.914 0.022 0.000 2.567 99 V HA 0.580 4.700 4.120 0.000 0.000 0.289 99 V C -0.213 175.914 176.094 0.054 0.000 1.049 99 V CA -0.516 61.791 62.300 0.011 0.000 0.969 99 V CB 1.720 33.517 31.823 -0.043 0.000 0.995 99 V HN 0.849 nan 8.190 nan 0.000 0.471 100 T N 3.072 117.678 114.554 0.087 0.000 3.172 100 T HA 0.463 4.813 4.350 0.000 0.000 0.320 100 T C -0.982 173.829 174.700 0.185 0.000 1.085 100 T CA -0.326 61.875 62.100 0.169 0.000 1.052 100 T CB 1.745 70.755 68.868 0.236 0.000 1.107 100 T HN 0.355 nan 8.240 nan 0.000 0.458 101 V N 5.230 125.264 119.914 0.201 0.000 2.448 101 V HA 0.747 4.867 4.120 0.000 0.000 0.295 101 V C -1.274 174.943 176.094 0.205 0.000 1.025 101 V CA -0.730 61.650 62.300 0.135 0.000 0.859 101 V CB 0.942 32.888 31.823 0.206 0.000 0.988 101 V HN 0.903 nan 8.190 nan 0.000 0.431 102 Y N 4.489 124.785 120.300 -0.006 0.000 2.482 102 Y HA 0.746 5.296 4.550 0.000 0.000 0.334 102 Y C -3.064 172.714 175.900 -0.205 0.000 1.091 102 Y CA -3.111 54.955 58.100 -0.056 0.000 1.027 102 Y CB 1.741 40.216 38.460 0.025 0.000 1.306 102 Y HN 0.420 nan 8.280 nan 0.000 0.446 103 P HA 0.033 nan 4.420 nan 0.000 0.275 103 P C 0.659 177.951 177.300 -0.013 0.000 1.227 103 P CA 0.234 63.158 63.100 -0.292 0.000 0.781 103 P CB 2.051 33.596 31.700 -0.258 0.000 0.906 104 S N 3.485 119.148 115.700 -0.062 0.000 2.374 104 S HA -0.184 4.286 4.470 0.000 0.000 0.227 104 S C 0.499 175.145 174.600 0.077 0.000 1.037 104 S CA 1.109 59.337 58.200 0.047 0.000 1.024 104 S CB -0.668 62.524 63.200 -0.013 0.000 0.861 104 S HN 0.554 nan 8.310 nan 0.000 0.456 105 K N 1.792 122.224 120.400 0.053 0.000 2.575 105 K HA 0.297 4.617 4.320 0.000 0.000 0.236 105 K C -0.761 175.877 176.600 0.063 0.000 0.976 105 K CA -0.115 56.208 56.287 0.061 0.000 0.985 105 K CB 1.510 34.046 32.500 0.060 0.000 1.198 105 K HN 0.092 nan 8.250 nan 0.000 0.464 106 T N 2.974 117.573 114.554 0.075 0.000 2.972 106 T HA -0.039 4.311 4.350 0.000 0.000 0.245 106 T C -0.438 174.300 174.700 0.064 0.000 0.977 106 T CA 0.777 62.930 62.100 0.089 0.000 1.266 106 T CB -0.292 68.630 68.868 0.091 0.000 0.985 106 T HN 0.508 nan 8.240 nan 0.000 0.605 107 Q N 3.653 123.491 119.800 0.064 0.000 2.553 107 Q HA 0.573 4.913 4.340 0.000 0.000 0.293 107 Q C -2.245 173.780 176.000 0.042 0.000 1.038 107 Q CA -1.920 53.899 55.803 0.027 0.000 0.777 107 Q CB 1.338 30.066 28.738 -0.017 0.000 1.487 107 Q HN 0.450 nan 8.270 nan 0.000 0.426 108 P HA 0.072 nan 4.420 nan 0.000 0.271 108 P C -0.423 176.905 177.300 0.048 0.000 1.233 108 P CA -0.161 62.953 63.100 0.023 0.000 0.789 108 P CB 0.621 32.316 31.700 -0.008 0.000 0.951 109 L N -0.625 120.640 121.223 0.070 0.000 2.428 109 L HA 0.039 4.379 4.340 0.000 0.000 0.266 109 L C 1.713 178.643 176.870 0.100 0.000 1.269 109 L CA 1.229 56.127 54.840 0.097 0.000 0.821 109 L CB -0.999 41.106 42.059 0.078 0.000 1.095 109 L HN 0.726 nan 8.230 nan 0.000 0.559 110 Q N 0.472 120.336 119.800 0.106 0.000 2.434 110 Q HA -0.243 4.097 4.340 0.000 0.000 0.299 110 Q C -0.165 175.912 176.000 0.127 0.000 1.286 110 Q CA 1.944 57.804 55.803 0.095 0.000 0.872 110 Q CB -2.773 26.007 28.738 0.069 0.000 1.193 110 Q HN 0.734 nan 8.270 nan 0.000 0.466 111 H N -0.959 118.104 119.070 -0.012 0.000 3.046 111 H HA 0.408 4.964 4.556 0.000 0.000 0.363 111 H C 0.205 175.494 175.328 -0.064 0.000 1.203 111 H CA -0.027 55.971 56.048 -0.083 0.000 1.169 111 H CB 1.183 30.848 29.762 -0.163 0.000 1.851 111 H HN 0.766 nan 8.280 nan 0.000 0.546 112 H N 3.248 122.026 119.070 -0.487 0.000 3.192 112 H HA 0.028 4.584 4.556 0.000 0.000 0.295 112 H C -0.948 174.311 175.328 -0.115 0.000 0.943 112 H CA 0.179 56.049 56.048 -0.297 0.000 1.416 112 H CB -0.016 29.526 29.762 -0.366 0.000 1.434 112 H HN 0.533 nan 8.280 nan 0.000 0.565 113 N N 4.139 122.869 118.700 0.050 0.000 2.331 113 N HA 0.246 4.987 4.740 0.000 0.000 0.280 113 N C -1.616 173.798 175.510 -0.159 0.000 1.155 113 N CA -0.961 52.090 53.050 0.001 0.000 0.822 113 N CB 1.643 40.114 38.487 -0.026 0.000 1.619 113 N HN 0.608 nan 8.380 nan 0.000 0.476 114 L N 1.329 122.441 121.223 -0.184 0.000 2.275 114 L HA 0.443 4.784 4.340 0.000 0.000 0.288 114 L C -0.029 176.589 176.870 -0.421 0.000 1.046 114 L CA -0.876 53.787 54.840 -0.295 0.000 0.805 114 L CB 0.951 42.885 42.059 -0.209 0.000 1.193 114 L HN 0.415 nan 8.230 nan 0.000 0.426 115 L N 4.264 125.103 121.223 -0.639 0.000 2.350 115 L HA 0.431 4.771 4.340 0.000 0.000 0.275 115 L C -0.424 176.142 176.870 -0.506 0.000 1.099 115 L CA -0.585 53.808 54.840 -0.745 0.000 0.808 115 L CB 1.877 43.278 42.059 -1.097 0.000 1.149 115 L HN 0.288 nan 8.230 nan 0.000 0.442 116 V N 2.272 121.909 119.914 -0.461 0.000 2.417 116 V HA 0.230 4.350 4.120 0.000 0.000 0.291 116 V C -0.368 175.596 176.094 -0.217 0.000 1.024 116 V CA -0.620 61.428 62.300 -0.419 0.000 0.861 116 V CB 1.773 33.039 31.823 -0.929 0.000 0.985 116 V HN 0.856 nan 8.190 nan 0.000 0.436 117 c N 4.853 123.508 118.600 0.091 0.000 2.291 117 c HA 0.610 5.180 4.570 0.000 0.000 0.322 117 c C 0.615 174.696 174.090 -0.015 0.000 1.205 117 c CA -0.345 55.978 56.329 -0.009 0.000 1.495 117 c CB 0.014 42.389 42.510 -0.225 0.000 2.127 117 c HN 0.910 nan 8.230 nan 0.000 0.452 118 S N 4.521 120.238 115.700 0.028 0.000 2.430 118 S HA 0.635 5.105 4.470 0.000 0.000 0.289 118 S C -0.515 174.144 174.600 0.097 0.000 1.143 118 S CA -0.341 57.929 58.200 0.117 0.000 1.067 118 S CB 0.385 63.748 63.200 0.271 0.000 0.964 118 S HN 0.707 nan 8.310 nan 0.000 0.485 119 V N 5.725 125.704 119.914 0.108 0.000 2.378 119 V HA 0.654 4.775 4.120 0.000 0.000 0.288 119 V C -0.111 176.156 176.094 0.289 0.000 1.016 119 V CA -0.610 61.762 62.300 0.120 0.000 0.840 119 V CB 1.123 32.960 31.823 0.024 0.000 0.994 119 V HN 0.953 nan 8.190 nan 0.000 0.431 120 S N 2.140 118.001 115.700 0.269 0.000 2.588 120 S HA 0.828 5.298 4.470 0.000 0.000 0.275 120 S C 0.524 175.260 174.600 0.226 0.000 1.130 120 S CA -0.118 58.226 58.200 0.240 0.000 0.855 120 S CB 1.914 65.192 63.200 0.130 0.000 1.116 120 S HN 2.154 nan 8.310 nan 0.000 0.472 121 G N 0.557 109.409 108.800 0.087 0.000 2.160 121 G HA2 -0.186 3.774 3.960 0.000 0.000 0.251 121 G HA3 -0.186 3.774 3.960 0.000 0.000 0.251 121 G C -0.266 174.713 174.900 0.132 0.000 1.008 121 G CA 0.509 45.652 45.100 0.070 0.000 0.724 121 G HN 1.489 nan 8.290 nan 0.000 0.514 122 F N -1.627 118.383 119.950 0.100 0.000 2.457 122 F HA 0.899 5.426 4.527 0.000 0.000 0.330 122 F C -0.183 175.832 175.800 0.358 0.000 1.069 122 F CA -2.912 55.130 58.000 0.070 0.000 1.009 122 F CB 1.091 39.866 39.000 -0.374 0.000 1.276 122 F HN 0.166 nan 8.300 nan 0.000 0.492 123 Y N 0.803 121.382 120.300 0.466 0.000 2.424 123 Y HA 0.454 5.004 4.550 0.000 0.000 0.323 123 Y C -3.026 173.154 175.900 0.468 0.000 1.174 123 Y CA -2.445 55.932 58.100 0.461 0.000 1.060 123 Y CB 2.073 40.774 38.460 0.402 0.000 1.314 123 Y HN 0.415 nan 8.280 nan 0.000 0.439 124 P HA 0.193 nan 4.420 nan 0.000 0.272 124 P C 0.442 177.481 177.300 -0.435 0.000 1.254 124 P CA 0.534 63.253 63.100 -0.636 0.000 0.795 124 P CB 0.783 32.253 31.700 -0.383 0.000 1.022 125 G N -0.733 107.422 108.800 -1.075 0.000 2.920 125 G HA2 -0.048 3.912 3.960 0.000 0.000 0.208 125 G HA3 -0.048 3.912 3.960 0.000 0.000 0.208 125 G C 0.046 174.796 174.900 -0.251 0.000 1.159 125 G CA 0.134 44.565 45.100 -1.116 0.000 0.784 125 G HN 0.411 nan 8.290 nan 0.000 0.535 126 S N 0.294 115.883 115.700 -0.185 0.000 2.430 126 S HA 0.523 4.993 4.470 0.000 0.000 0.282 126 S C -0.376 174.206 174.600 -0.030 0.000 1.186 126 S CA -0.159 57.974 58.200 -0.110 0.000 1.060 126 S CB 1.181 64.292 63.200 -0.148 0.000 0.966 126 S HN 0.330 nan 8.310 nan 0.000 0.501 127 I N 2.028 122.568 120.570 -0.051 0.000 3.195 127 I HA 0.505 4.675 4.170 0.000 0.000 0.313 127 I C -1.374 174.686 176.117 -0.096 0.000 1.237 127 I CA -0.624 60.610 61.300 -0.109 0.000 0.963 127 I CB 2.319 40.090 38.000 -0.381 0.000 1.278 127 I HN 0.508 nan 8.210 nan 0.000 0.460 128 E N 3.692 123.829 120.200 -0.104 0.000 2.281 128 E HA 0.522 4.872 4.350 0.000 0.000 0.266 128 E C -1.791 174.757 176.600 -0.086 0.000 0.893 128 E CA -0.637 55.723 56.400 -0.067 0.000 0.798 128 E CB 2.027 31.703 29.700 -0.041 0.000 1.245 128 E HN 0.440 nan 8.360 nan 0.000 0.410 129 V N 1.660 121.526 119.914 -0.080 0.000 2.487 129 V HA 0.734 4.854 4.120 0.000 0.000 0.298 129 V C -0.593 175.452 176.094 -0.081 0.000 1.028 129 V CA -0.733 61.496 62.300 -0.118 0.000 0.860 129 V CB 1.507 33.240 31.823 -0.150 0.000 0.991 129 V HN 0.592 nan 8.190 nan 0.000 0.427 130 R N 3.170 123.628 120.500 -0.070 0.000 2.807 130 R HA 0.619 4.959 4.340 0.000 0.000 0.276 130 R C -1.735 174.577 176.300 0.019 0.000 0.979 130 R CA -0.408 55.715 56.100 0.039 0.000 0.928 130 R CB 2.628 33.057 30.300 0.214 0.000 1.191 130 R HN 0.793 nan 8.270 nan 0.000 0.471 131 W N 1.577 122.933 121.300 0.093 0.000 2.573 131 W HA 0.457 5.117 4.660 0.000 0.000 0.326 131 W C -0.916 175.674 176.519 0.119 0.000 1.049 131 W CA -0.337 57.095 57.345 0.146 0.000 1.220 131 W CB 1.217 30.697 29.460 0.034 0.000 1.373 131 W HN 0.306 nan 8.180 nan 0.000 0.507 132 F N 2.652 122.845 119.950 0.405 0.000 2.518 132 F HA 0.402 4.929 4.527 0.000 0.000 0.323 132 F C 0.200 176.184 175.800 0.306 0.000 1.129 132 F CA -1.367 56.792 58.000 0.265 0.000 0.920 132 F CB 1.725 40.815 39.000 0.150 0.000 1.160 132 F HN 0.106 nan 8.300 nan 0.000 0.440 133 R N 3.312 124.008 120.500 0.326 0.000 2.205 133 R HA 0.234 4.574 4.340 0.000 0.000 0.342 133 R C -0.201 176.161 176.300 0.104 0.000 1.058 133 R CA -0.197 56.024 56.100 0.203 0.000 0.904 133 R CB 0.009 30.412 30.300 0.172 0.000 1.089 133 R HN 0.705 nan 8.270 nan 0.000 0.471 134 N N 3.407 122.117 118.700 0.017 0.000 2.678 134 N HA -0.211 4.529 4.740 0.000 0.000 0.268 134 N C 0.600 176.166 175.510 0.093 0.000 1.010 134 N CA 1.601 54.660 53.050 0.015 0.000 0.784 134 N CB -0.880 37.583 38.487 -0.041 0.000 0.905 134 N HN 1.071 nan 8.380 nan 0.000 0.552 135 G N -1.030 107.872 108.800 0.169 0.000 2.189 135 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 135 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 135 G C -0.201 174.917 174.900 0.364 0.000 0.975 135 G CA 0.726 45.952 45.100 0.211 0.000 0.644 135 G HN 0.552 nan 8.290 nan 0.000 0.537 136 Q N 0.076 120.062 119.800 0.310 0.000 2.342 136 Q HA 0.500 4.840 4.340 0.000 0.000 0.267 136 Q C -0.279 175.702 176.000 -0.032 0.000 1.038 136 Q CA -0.769 55.142 55.803 0.181 0.000 0.832 136 Q CB 1.868 30.658 28.738 0.088 0.000 1.323 136 Q HN 0.554 nan 8.270 nan 0.000 0.448 137 E N 1.909 121.906 120.200 -0.338 0.000 2.324 137 E HA 0.018 4.368 4.350 0.000 0.000 0.271 137 E C -0.658 175.771 176.600 -0.285 0.000 1.028 137 E CA -0.055 55.941 56.400 -0.673 0.000 0.890 137 E CB 0.642 29.899 29.700 -0.739 0.000 1.004 137 E HN 0.215 nan 8.360 nan 0.000 0.431 138 E N 4.357 124.429 120.200 -0.213 0.000 2.046 138 E HA 0.101 4.451 4.350 0.000 0.000 0.279 138 E C -0.229 176.344 176.600 -0.044 0.000 0.989 138 E CA -0.326 56.038 56.400 -0.059 0.000 0.798 138 E CB 1.161 30.882 29.700 0.036 0.000 1.086 138 E HN 0.323 nan 8.360 nan 0.000 0.399 139 K N 0.548 120.918 120.400 -0.050 0.000 2.399 139 K HA 0.301 4.621 4.320 0.000 0.000 0.204 139 K C -0.223 176.358 176.600 -0.031 0.000 1.023 139 K CA -0.267 55.999 56.287 -0.034 0.000 1.127 139 K CB 1.045 33.522 32.500 -0.039 0.000 0.856 139 K HN 0.336 nan 8.250 nan 0.000 0.514 140 A N -0.643 122.153 122.820 -0.040 0.000 2.343 140 A HA 0.619 4.939 4.320 0.000 0.000 0.316 140 A C 0.605 178.146 177.584 -0.072 0.000 1.104 140 A CA -0.044 51.964 52.037 -0.047 0.000 0.768 140 A CB 1.010 19.984 19.000 -0.042 0.000 1.213 140 A HN 0.271 nan 8.150 nan 0.000 0.456 141 G N 0.758 109.513 108.800 -0.074 0.000 2.160 141 G HA2 -0.007 3.953 3.960 0.000 0.000 0.244 141 G HA3 -0.007 3.953 3.960 0.000 0.000 0.244 141 G C 0.166 174.992 174.900 -0.124 0.000 1.022 141 G CA 0.222 45.259 45.100 -0.104 0.000 0.741 141 G HN 2.101 nan 8.290 nan 0.000 0.508 142 V N -1.463 118.405 119.914 -0.077 0.000 2.320 142 V HA 0.681 4.801 4.120 0.000 0.000 0.265 142 V C 0.653 176.729 176.094 -0.031 0.000 1.048 142 V CA -1.190 61.078 62.300 -0.054 0.000 0.865 142 V CB 1.570 33.408 31.823 0.025 0.000 1.043 142 V HN 0.417 nan 8.190 nan 0.000 0.474 143 V N 4.702 124.585 119.914 -0.051 0.000 2.356 143 V HA 0.350 4.470 4.120 0.000 0.000 0.258 143 V C 0.776 176.871 176.094 0.001 0.000 1.065 143 V CA 0.503 62.784 62.300 -0.033 0.000 0.935 143 V CB 0.654 32.443 31.823 -0.057 0.000 1.061 143 V HN 1.008 nan 8.190 nan 0.000 0.484 144 S N 3.240 118.953 115.700 0.020 0.000 2.549 144 S HA 0.309 4.779 4.470 0.000 0.000 0.297 144 S C 1.035 175.656 174.600 0.034 0.000 1.115 144 S CA -0.203 58.022 58.200 0.042 0.000 1.059 144 S CB 1.926 65.158 63.200 0.053 0.000 1.046 144 S HN 0.696 nan 8.310 nan 0.000 0.506 145 T N 3.406 117.987 114.554 0.045 0.000 3.088 145 T HA 0.381 4.731 4.350 0.000 0.000 0.259 145 T C 0.910 175.641 174.700 0.051 0.000 1.122 145 T CA 1.284 63.411 62.100 0.045 0.000 1.095 145 T CB -1.185 67.717 68.868 0.056 0.000 0.930 145 T HN 1.493 nan 8.240 nan 0.000 0.508 146 G N 0.779 109.614 108.800 0.058 0.000 2.760 146 G HA2 -0.127 3.833 3.960 0.000 0.000 0.246 146 G HA3 -0.127 3.833 3.960 0.000 0.000 0.246 146 G C -0.895 174.064 174.900 0.098 0.000 1.359 146 G CA -0.379 44.760 45.100 0.064 0.000 0.861 146 G HN 0.530 nan 8.290 nan 0.000 0.541 147 L N 0.004 121.296 121.223 0.115 0.000 2.307 147 L HA 0.808 5.148 4.340 0.000 0.000 0.282 147 L C 0.264 177.234 176.870 0.166 0.000 1.051 147 L CA -0.703 54.246 54.840 0.182 0.000 0.804 147 L CB 1.089 43.260 42.059 0.187 0.000 1.197 147 L HN 0.524 nan 8.230 nan 0.000 0.431 148 I N 4.506 125.170 120.570 0.157 0.000 2.362 148 I HA 0.317 4.487 4.170 0.000 0.000 0.289 148 I C -0.329 175.755 176.117 -0.055 0.000 0.994 148 I CA -0.501 60.830 61.300 0.052 0.000 1.158 148 I CB 1.588 39.600 38.000 0.021 0.000 1.315 148 I HN 0.617 nan 8.210 nan 0.000 0.451 149 Q N 5.615 125.313 119.800 -0.171 0.000 2.322 149 Q HA 0.221 4.561 4.340 0.000 0.000 0.256 149 Q C 0.326 176.100 176.000 -0.377 0.000 0.960 149 Q CA -0.333 55.141 55.803 -0.548 0.000 0.934 149 Q CB 0.794 29.285 28.738 -0.412 0.000 1.200 149 Q HN 0.541 nan 8.270 nan 0.000 0.435 150 N N 2.962 121.415 118.700 -0.411 0.000 2.463 150 N HA 0.029 4.769 4.740 0.000 0.000 0.181 150 N C 0.832 176.225 175.510 -0.195 0.000 1.078 150 N CA 0.991 53.901 53.050 -0.234 0.000 0.902 150 N CB 0.619 38.996 38.487 -0.182 0.000 0.970 150 N HN 0.911 nan 8.380 nan 0.000 0.451 151 G N 1.523 110.167 108.800 -0.260 0.000 2.234 151 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 151 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 151 G C 0.092 174.922 174.900 -0.117 0.000 0.997 151 G CA 0.467 45.455 45.100 -0.187 0.000 0.623 151 G HN 0.518 nan 8.290 nan 0.000 0.514 152 D N -1.462 118.896 120.400 -0.070 0.000 2.643 152 D HA 0.334 4.974 4.640 0.000 0.000 0.244 152 D C 0.651 177.080 176.300 0.215 0.000 1.257 152 D CA -0.996 53.050 54.000 0.077 0.000 0.831 152 D CB -0.823 40.001 40.800 0.040 0.000 1.043 152 D HN 0.658 nan 8.370 nan 0.000 0.488 153 W N -0.605 120.623 121.300 -0.119 0.000 4.034 153 W HA -0.205 4.455 4.660 0.000 0.000 0.345 153 W C -0.164 176.352 176.519 -0.004 0.000 1.308 153 W CA 0.432 57.704 57.345 -0.122 0.000 0.740 153 W CB -2.381 26.941 29.460 -0.231 0.000 2.404 153 W HN 0.118 nan 8.180 nan 0.000 1.353 154 T N -0.044 114.540 114.554 0.050 0.000 2.909 154 T HA 0.709 5.059 4.350 0.000 0.000 0.299 154 T C -0.740 173.770 174.700 -0.317 0.000 1.073 154 T CA -0.458 61.660 62.100 0.031 0.000 0.999 154 T CB 1.165 70.038 68.868 0.010 0.000 1.098 154 T HN -0.159 nan 8.240 nan 0.000 0.477 155 F N 1.880 121.572 119.950 -0.431 0.000 2.598 155 F HA 0.696 5.223 4.527 0.000 0.000 0.327 155 F C 0.324 175.643 175.800 -0.801 0.000 1.057 155 F CA -0.665 56.941 58.000 -0.657 0.000 0.957 155 F CB 1.975 40.382 39.000 -0.987 0.000 1.278 155 F HN 0.515 nan 8.300 nan 0.000 0.484 156 Q N -0.512 119.163 119.800 -0.209 0.000 2.511 156 Q HA 0.769 5.109 4.340 0.000 0.000 0.289 156 Q C -1.643 174.485 176.000 0.214 0.000 1.021 156 Q CA -1.040 54.791 55.803 0.046 0.000 0.785 156 Q CB 2.679 31.444 28.738 0.046 0.000 1.472 156 Q HN 0.617 nan 8.270 nan 0.000 0.411 157 T N 0.428 115.149 114.554 0.277 0.000 3.047 157 T HA 0.546 4.896 4.350 0.000 0.000 0.340 157 T C -2.085 172.703 174.700 0.146 0.000 1.421 157 T CA -0.528 61.697 62.100 0.207 0.000 1.090 157 T CB 1.246 70.261 68.868 0.245 0.000 1.292 157 T HN 0.534 nan 8.240 nan 0.000 0.480 158 L N 3.904 125.191 121.223 0.107 0.000 2.343 158 L HA 0.729 5.069 4.340 0.000 0.000 0.278 158 L C -0.670 176.247 176.870 0.079 0.000 0.996 158 L CA -0.861 54.030 54.840 0.084 0.000 0.831 158 L CB 2.101 44.206 42.059 0.077 0.000 1.232 158 L HN 0.402 nan 8.230 nan 0.000 0.413 159 V N 4.438 124.413 119.914 0.101 0.000 2.350 159 V HA 0.452 4.572 4.120 0.000 0.000 0.285 159 V C 0.194 176.463 176.094 0.291 0.000 1.014 159 V CA -0.304 62.097 62.300 0.168 0.000 0.831 159 V CB 1.563 33.485 31.823 0.166 0.000 1.000 159 V HN 0.726 nan 8.190 nan 0.000 0.433 160 M N 4.570 124.239 119.600 0.115 0.000 2.471 160 M HA 0.628 5.108 4.480 0.000 0.000 0.309 160 M C -0.991 175.149 176.300 -0.267 0.000 1.186 160 M CA -0.634 54.630 55.300 -0.061 0.000 1.008 160 M CB 1.752 34.278 32.600 -0.124 0.000 1.551 160 M HN 0.481 nan 8.290 nan 0.000 0.477 161 L N 1.426 122.283 121.223 -0.609 0.000 2.439 161 L HA 0.390 4.730 4.340 0.000 0.000 0.270 161 L C -1.215 175.308 176.870 -0.578 0.000 0.972 161 L CA -0.112 54.261 54.840 -0.779 0.000 0.836 161 L CB 1.885 43.009 42.059 -1.558 0.000 1.255 161 L HN 0.614 nan 8.230 nan 0.000 0.404 162 E N 3.332 123.306 120.200 -0.377 0.000 2.257 162 E HA 0.474 4.824 4.350 0.000 0.000 0.278 162 E C -0.598 175.827 176.600 -0.291 0.000 1.049 162 E CA -0.133 56.096 56.400 -0.285 0.000 0.876 162 E CB 0.696 30.279 29.700 -0.195 0.000 1.035 162 E HN 0.671 nan 8.360 nan 0.000 0.419 163 T N -1.536 112.845 114.554 -0.288 0.000 2.906 163 T HA 0.433 4.784 4.350 0.000 0.000 0.295 163 T C -0.295 174.348 174.700 -0.095 0.000 1.075 163 T CA -0.880 61.084 62.100 -0.228 0.000 1.005 163 T CB 1.434 70.014 68.868 -0.479 0.000 1.136 163 T HN 0.113 nan 8.240 nan 0.000 0.498 164 V N 3.360 123.274 119.914 -0.001 0.000 2.235 164 V HA 0.339 4.459 4.120 0.000 0.000 0.266 164 V C -2.171 173.990 176.094 0.112 0.000 1.055 164 V CA -1.827 60.493 62.300 0.034 0.000 0.844 164 V CB 0.433 32.275 31.823 0.031 0.000 1.097 164 V HN 0.802 nan 8.190 nan 0.000 0.453 165 P HA 0.051 nan 4.420 nan 0.000 0.260 165 P C -0.416 177.000 177.300 0.194 0.000 1.185 165 P CA 0.160 63.418 63.100 0.264 0.000 0.763 165 P CB 0.327 32.222 31.700 0.325 0.000 0.776 166 R N 1.461 122.074 120.500 0.188 0.000 2.476 166 R HA 0.521 4.861 4.340 0.000 0.000 0.305 166 R C 0.041 176.388 176.300 0.079 0.000 0.965 166 R CA -0.813 55.351 56.100 0.106 0.000 0.867 166 R CB 1.007 31.354 30.300 0.078 0.000 1.176 166 R HN 0.398 nan 8.270 nan 0.000 0.447 167 S N 2.071 117.799 115.700 0.047 0.000 2.580 167 S HA 0.349 4.819 4.470 0.000 0.000 0.266 167 S C 1.273 175.861 174.600 -0.021 0.000 1.354 167 S CA 0.581 58.784 58.200 0.004 0.000 1.008 167 S CB 0.707 63.903 63.200 -0.007 0.000 0.898 167 S HN 1.464 nan 8.310 nan 0.000 0.555 168 G N 0.334 109.104 108.800 -0.049 0.000 2.205 168 G HA2 -0.226 3.734 3.960 0.000 0.000 0.261 168 G HA3 -0.226 3.734 3.960 0.000 0.000 0.261 168 G C -0.104 174.748 174.900 -0.081 0.000 0.980 168 G CA 0.419 45.485 45.100 -0.056 0.000 0.632 168 G HN 0.866 nan 8.290 nan 0.000 0.533 169 E N -0.518 119.621 120.200 -0.102 0.000 2.318 169 E HA 0.587 4.937 4.350 0.000 0.000 0.265 169 E C -0.351 176.112 176.600 -0.228 0.000 1.069 169 E CA -0.451 55.832 56.400 -0.195 0.000 0.893 169 E CB 2.044 31.570 29.700 -0.290 0.000 1.076 169 E HN 0.180 nan 8.360 nan 0.000 0.414 170 V N 2.417 122.164 119.914 -0.279 0.000 2.623 170 V HA 0.299 4.419 4.120 0.000 0.000 0.304 170 V C -1.434 174.581 176.094 -0.130 0.000 1.054 170 V CA -0.885 61.343 62.300 -0.121 0.000 0.882 170 V CB 0.877 32.678 31.823 -0.037 0.000 1.002 170 V HN 0.548 nan 8.190 nan 0.000 0.424 171 Y N 1.343 121.853 120.300 0.350 0.000 2.393 171 Y HA 0.735 5.286 4.550 0.000 0.000 0.341 171 Y C 0.534 176.720 175.900 0.477 0.000 0.988 171 Y CA -0.669 57.702 58.100 0.452 0.000 1.078 171 Y CB 2.464 41.228 38.460 0.507 0.000 1.203 171 Y HN 0.543 nan 8.280 nan 0.000 0.453 172 T N 2.044 116.948 114.554 0.583 0.000 2.848 172 T HA 0.287 4.637 4.350 0.000 0.000 0.285 172 T C -1.285 173.463 174.700 0.080 0.000 0.995 172 T CA -0.545 61.724 62.100 0.282 0.000 0.970 172 T CB 1.112 70.052 68.868 0.120 0.000 0.976 172 T HN 0.766 nan 8.240 nan 0.000 0.441 173 c N 4.215 122.644 118.600 -0.285 0.000 2.255 173 c HA 0.579 5.149 4.570 0.000 0.000 0.326 173 c C 0.047 173.946 174.090 -0.317 0.000 1.258 173 c CA -0.353 55.569 56.329 -0.678 0.000 1.676 173 c CB -0.449 41.495 42.510 -0.943 0.000 2.314 173 c HN 0.932 nan 8.230 nan 0.000 0.509 174 Q N 4.569 124.234 119.800 -0.226 0.000 2.322 174 Q HA 0.677 5.017 4.340 0.000 0.000 0.265 174 Q C -1.473 174.445 176.000 -0.136 0.000 0.985 174 Q CA -0.403 55.311 55.803 -0.148 0.000 0.849 174 Q CB 1.572 30.243 28.738 -0.112 0.000 1.274 174 Q HN 0.699 nan 8.270 nan 0.000 0.449 175 V N 3.831 123.663 119.914 -0.136 0.000 2.448 175 V HA 0.403 4.523 4.120 0.000 0.000 0.295 175 V C -0.791 175.243 176.094 -0.099 0.000 1.025 175 V CA -0.724 61.493 62.300 -0.138 0.000 0.859 175 V CB 1.793 33.509 31.823 -0.178 0.000 0.988 175 V HN 0.815 nan 8.190 nan 0.000 0.431 176 E N 3.728 123.878 120.200 -0.084 0.000 2.176 176 E HA 0.569 4.919 4.350 0.000 0.000 0.267 176 E C -0.974 175.616 176.600 -0.017 0.000 0.893 176 E CA -0.516 55.856 56.400 -0.047 0.000 0.761 176 E CB 1.845 31.522 29.700 -0.039 0.000 1.133 176 E HN 0.759 nan 8.360 nan 0.000 0.409 177 H N 2.865 121.857 119.070 -0.131 0.000 3.046 177 H HA 0.184 4.740 4.556 0.000 0.000 0.361 177 H C -2.272 173.012 175.328 -0.073 0.000 1.235 177 H CA -2.142 53.821 56.048 -0.142 0.000 1.146 177 H CB 2.311 31.948 29.762 -0.208 0.000 1.859 177 H HN 0.221 nan 8.280 nan 0.000 0.548 178 P HA -0.171 nan 4.420 nan 0.000 0.218 178 P C 1.047 178.269 177.300 -0.130 0.000 1.146 178 P CA 1.969 64.884 63.100 -0.308 0.000 0.820 178 P CB 0.128 31.592 31.700 -0.393 0.000 0.778 179 S N -2.121 113.572 115.700 -0.012 0.000 2.650 179 S HA 0.167 4.638 4.470 0.000 0.000 0.219 179 S C 0.571 175.228 174.600 0.094 0.000 0.960 179 S CA -0.162 58.112 58.200 0.123 0.000 0.925 179 S CB -1.101 62.265 63.200 0.276 0.000 0.775 179 S HN 0.044 nan 8.310 nan 0.000 0.525 180 V N -2.144 117.804 119.914 0.056 0.000 2.888 180 V HA 0.626 4.746 4.120 0.000 0.000 0.309 180 V C 0.895 176.993 176.094 0.007 0.000 1.114 180 V CA -0.367 61.953 62.300 0.033 0.000 0.940 180 V CB 1.091 32.933 31.823 0.032 0.000 1.021 180 V HN 0.239 nan 8.190 nan 0.000 0.426 181 T N -0.375 114.180 114.554 0.002 0.000 2.809 181 T HA 0.074 4.425 4.350 0.000 0.000 0.260 181 T C 1.053 175.746 174.700 -0.013 0.000 1.039 181 T CA 1.256 63.352 62.100 -0.007 0.000 1.141 181 T CB -0.098 68.767 68.868 -0.005 0.000 0.869 181 T HN 1.231 nan 8.240 nan 0.000 0.437 182 S N 2.924 118.616 115.700 -0.014 0.000 2.549 182 S HA 0.553 5.023 4.470 0.000 0.000 0.297 182 S C -2.796 171.787 174.600 -0.028 0.000 1.115 182 S CA -1.782 56.404 58.200 -0.022 0.000 1.059 182 S CB 1.133 64.319 63.200 -0.023 0.000 1.046 182 S HN 0.239 nan 8.310 nan 0.000 0.506 183 P HA 0.224 nan 4.420 nan 0.000 0.271 183 P C -0.736 176.530 177.300 -0.058 0.000 1.218 183 P CA -0.402 62.667 63.100 -0.051 0.000 0.780 183 P CB 0.405 32.065 31.700 -0.067 0.000 0.901 184 L N 2.167 123.354 121.223 -0.060 0.000 2.417 184 L HA 0.440 4.780 4.340 0.000 0.000 0.268 184 L C 1.031 177.852 176.870 -0.083 0.000 1.158 184 L CA 0.079 54.883 54.840 -0.059 0.000 0.819 184 L CB 0.517 42.540 42.059 -0.060 0.000 1.112 184 L HN 0.512 nan 8.230 nan 0.000 0.458 185 T N -0.683 113.826 114.554 -0.075 0.000 2.952 185 T HA 0.677 5.027 4.350 0.000 0.000 0.305 185 T C -0.792 173.875 174.700 -0.055 0.000 1.064 185 T CA -0.736 61.309 62.100 -0.092 0.000 1.008 185 T CB 1.767 70.575 68.868 -0.100 0.000 1.078 185 T HN 0.183 nan 8.240 nan 0.000 0.459 186 V N 2.158 122.038 119.914 -0.056 0.000 2.483 186 V HA 0.535 4.656 4.120 0.000 0.000 0.297 186 V C -0.132 176.002 176.094 0.068 0.000 1.027 186 V CA -0.724 61.582 62.300 0.010 0.000 0.855 186 V CB 1.621 33.452 31.823 0.012 0.000 0.995 186 V HN 1.031 nan 8.190 nan 0.000 0.424 187 E N 2.648 122.925 120.200 0.127 0.000 2.222 187 E HA 0.498 4.848 4.350 0.000 0.000 0.272 187 E C -1.756 175.047 176.600 0.339 0.000 0.982 187 E CA -0.685 55.840 56.400 0.207 0.000 0.842 187 E CB 1.871 31.641 29.700 0.117 0.000 1.144 187 E HN 0.629 nan 8.360 nan 0.000 0.397 188 W N 3.096 124.524 121.300 0.214 0.000 2.957 188 W HA 0.389 5.049 4.660 0.000 0.000 0.336 188 W C -1.196 175.459 176.519 0.226 0.000 1.087 188 W CA -0.595 56.891 57.345 0.235 0.000 1.235 188 W CB 1.235 30.882 29.460 0.311 0.000 1.399 188 W HN 0.394 nan 8.180 nan 0.000 0.480 189 R N 4.343 124.476 120.500 -0.612 0.000 2.343 189 R HA 0.575 4.915 4.340 0.000 0.000 0.320 189 R C -0.141 175.544 176.300 -1.026 0.000 0.956 189 R CA -0.878 54.886 56.100 -0.561 0.000 0.836 189 R CB 1.701 31.820 30.300 -0.302 0.000 1.151 189 R HN 0.552 nan 8.270 nan 0.000 0.450 190 A N 4.864 127.341 122.820 -0.572 0.000 2.594 190 A HA -0.010 4.310 4.320 0.000 0.000 0.291 190 A C 0.177 177.631 177.584 -0.216 0.000 1.374 190 A CA -0.133 51.723 52.037 -0.302 0.000 1.025 190 A CB -0.175 18.900 19.000 0.124 0.000 1.072 190 A HN 0.549 nan 8.150 nan 0.000 0.555 191 R N 1.163 121.507 120.500 -0.259 0.000 3.841 191 R HA -0.153 4.187 4.340 0.000 0.000 0.164 191 R C 0.927 177.193 176.300 -0.056 0.000 0.560 191 R CA 1.274 57.306 56.100 -0.113 0.000 0.881 191 R CB -1.615 28.688 30.300 0.005 0.000 1.050 191 R HN 0.931 nan 8.270 nan 0.000 0.289 192 S N 0.000 115.659 115.700 -0.068 0.000 2.498 192 S HA 0.000 4.470 4.470 0.000 0.000 0.327 192 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 192 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517