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 3n0p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPPGKPEIF KcRSPNKETF TcWWRPGTDG GLPTNYSLTY HREGETLMHE DATA SEQUENCE cPDYITGGPN ScHFGKQYTS MWRTYIMMVN ATNQMGSSFS DELYVDVTYI DATA SEQUENCE VQPDPPLELA VEVKQPEDRK PYLWIKWSPP TLIDLKTGWF TLLYEIRLKP DATA SEQUENCE EKAAEWEIHF AGQQTEFKIL SLHPGQKYLV QVRCKPDHGY WSAWSPATFI DATA SEQUENCE QIPSDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 3.378 124.598 121.223 -0.005 0.000 2.312 2 L HA 0.518 4.861 4.340 0.004 0.000 0.281 2 L C -1.932 174.931 176.870 -0.011 0.000 1.070 2 L CA -1.687 53.151 54.840 -0.004 0.000 0.805 2 L CB 0.394 42.453 42.059 0.001 0.000 1.174 2 L HN -0.004 nan 8.230 nan 0.000 0.434 3 P HA 0.251 nan 4.420 nan 0.000 0.274 3 P C -2.752 174.535 177.300 -0.021 0.000 1.246 3 P CA -1.605 61.483 63.100 -0.021 0.000 0.795 3 P CB -0.157 31.535 31.700 -0.013 0.000 1.006 4 P HA 0.089 nan 4.420 nan 0.000 0.269 4 P C 0.626 177.926 177.300 0.000 0.000 1.215 4 P CA 0.397 63.478 63.100 -0.032 0.000 0.780 4 P CB 0.058 31.708 31.700 -0.083 0.000 0.898 5 G N 1.355 110.171 108.800 0.026 0.000 2.653 5 G HA2 0.151 4.113 3.960 0.004 0.000 0.265 5 G HA3 0.151 4.113 3.960 0.004 0.000 0.265 5 G C -0.559 174.377 174.900 0.060 0.000 1.237 5 G CA -0.522 44.605 45.100 0.045 0.000 0.946 5 G HN 0.451 nan 8.290 nan 0.000 0.522 6 K N 1.379 121.822 120.400 0.072 0.000 2.378 6 K HA 0.202 4.525 4.320 0.004 0.000 0.288 6 K C -1.889 174.780 176.600 0.114 0.000 1.057 6 K CA -1.177 55.162 56.287 0.086 0.000 0.971 6 K CB 0.629 33.184 32.500 0.091 0.000 0.975 6 K HN 0.171 nan 8.250 nan 0.000 0.475 7 P HA 0.086 nan 4.420 nan 0.000 0.275 7 P C -1.256 176.155 177.300 0.184 0.000 1.266 7 P CA -0.254 62.957 63.100 0.185 0.000 0.793 7 P CB 0.683 32.490 31.700 0.177 0.000 1.074 8 E N 0.194 120.550 120.200 0.260 0.000 2.278 8 E HA 0.339 4.691 4.350 0.004 0.000 0.272 8 E C -0.855 175.972 176.600 0.377 0.000 0.890 8 E CA -0.629 55.934 56.400 0.271 0.000 0.770 8 E CB 1.185 31.038 29.700 0.256 0.000 1.212 8 E HN 0.293 nan 8.360 nan 0.000 0.415 9 I N 6.714 127.458 120.570 0.289 0.000 2.406 9 I HA 0.071 4.244 4.170 0.004 0.000 0.293 9 I C 0.699 176.963 176.117 0.245 0.000 1.101 9 I CA -0.037 61.425 61.300 0.270 0.000 1.334 9 I CB -0.125 37.984 38.000 0.182 0.000 1.421 9 I HN 0.545 nan 8.210 nan 0.000 0.513 10 F N 4.122 124.210 119.950 0.229 0.000 2.746 10 F HA 0.446 4.974 4.527 0.003 0.000 0.297 10 F C 0.561 176.463 175.800 0.170 0.000 1.113 10 F CA -0.425 57.677 58.000 0.169 0.000 1.367 10 F CB 0.048 39.126 39.000 0.131 0.000 1.111 10 F HN 0.215 nan 8.300 nan 0.000 0.590 11 K N 0.152 120.425 120.400 -0.211 0.000 2.557 11 K HA 0.579 4.901 4.320 0.004 0.000 0.261 11 K C -2.078 174.586 176.600 0.107 0.000 0.932 11 K CA -0.556 55.728 56.287 -0.006 0.000 0.829 11 K CB 2.005 34.496 32.500 -0.014 0.000 1.358 11 K HN 0.137 nan 8.250 nan 0.000 0.430 12 c N 1.821 120.510 118.600 0.149 0.000 2.712 12 c HA 0.709 5.282 4.570 0.004 0.000 0.308 12 c C -1.080 173.137 174.090 0.212 0.000 1.201 12 c CA -0.750 55.671 56.329 0.154 0.000 1.554 12 c CB 1.716 44.286 42.510 0.100 0.000 2.117 12 c HN 0.963 nan 8.230 nan 0.000 0.480 13 R N 1.155 121.809 120.500 0.256 0.000 2.566 13 R HA 0.595 4.938 4.340 0.004 0.000 0.271 13 R C -1.431 175.001 176.300 0.220 0.000 1.071 13 R CA 0.072 56.318 56.100 0.243 0.000 0.915 13 R CB 1.830 32.341 30.300 0.353 0.000 1.228 13 R HN 0.767 nan 8.270 nan 0.000 0.449 14 S N 3.936 119.731 115.700 0.158 0.000 2.454 14 S HA 0.502 4.974 4.470 0.004 0.000 0.306 14 S C -1.965 172.728 174.600 0.155 0.000 1.100 14 S CA -1.836 56.459 58.200 0.157 0.000 1.087 14 S CB 1.671 64.905 63.200 0.058 0.000 1.019 14 S HN 0.611 nan 8.310 nan 0.000 0.480 15 P HA 0.163 nan 4.420 nan 0.000 0.245 15 P C -0.038 177.285 177.300 0.039 0.000 1.203 15 P CA 0.498 63.653 63.100 0.092 0.000 0.792 15 P CB -0.018 31.723 31.700 0.068 0.000 0.997 16 N N -1.267 117.498 118.700 0.108 0.000 2.162 16 N HA 0.046 4.789 4.740 0.004 0.000 0.232 16 N C 0.254 175.998 175.510 0.389 0.000 1.361 16 N CA -0.310 52.782 53.050 0.071 0.000 0.786 16 N CB -0.356 38.096 38.487 -0.057 0.000 1.290 16 N HN -0.147 nan 8.380 nan 0.000 0.505 17 K N -0.329 120.262 120.400 0.318 0.000 3.426 17 K HA -0.236 4.087 4.320 0.004 0.000 0.315 17 K C 0.087 176.875 176.600 0.313 0.000 1.293 17 K CA 1.786 58.211 56.287 0.230 0.000 0.955 17 K CB -1.154 31.425 32.500 0.132 0.000 1.238 17 K HN 0.505 nan 8.250 nan 0.000 0.441 18 E N -0.044 120.312 120.200 0.261 0.000 2.399 18 E HA 0.012 4.364 4.350 0.004 0.000 0.205 18 E C 0.589 177.270 176.600 0.135 0.000 0.906 18 E CA 1.025 57.534 56.400 0.181 0.000 0.998 18 E CB 0.890 30.669 29.700 0.132 0.000 1.002 18 E HN 0.475 nan 8.360 nan 0.000 0.501 19 T N -1.073 113.574 114.554 0.156 0.000 2.843 19 T HA 0.614 4.966 4.350 0.004 0.000 0.302 19 T C -0.817 174.022 174.700 0.233 0.000 1.232 19 T CA -1.030 61.155 62.100 0.141 0.000 1.009 19 T CB 1.622 70.562 68.868 0.120 0.000 1.254 19 T HN 0.124 nan 8.240 nan 0.000 0.504 20 F N -1.410 118.475 119.950 -0.109 0.000 2.685 20 F HA 0.871 5.400 4.527 0.004 0.000 0.315 20 F C -1.285 174.466 175.800 -0.080 0.000 1.126 20 F CA -1.048 56.889 58.000 -0.105 0.000 0.950 20 F CB 1.589 40.456 39.000 -0.222 0.000 1.360 20 F HN 0.707 nan 8.300 nan 0.000 0.469 21 T N 0.954 115.404 114.554 -0.173 0.000 2.909 21 T HA 0.604 4.956 4.350 0.004 0.000 0.299 21 T C -1.401 172.859 174.700 -0.733 0.000 1.073 21 T CA -0.499 61.269 62.100 -0.553 0.000 0.999 21 T CB 1.548 70.013 68.868 -0.672 0.000 1.098 21 T HN 0.883 nan 8.240 nan 0.000 0.477 22 c N 1.848 119.984 118.600 -0.774 0.000 2.848 22 c HA 0.783 5.355 4.570 0.004 0.000 0.317 22 c C -1.047 172.526 174.090 -0.862 0.000 1.260 22 c CA -0.878 55.083 56.329 -0.614 0.000 1.656 22 c CB 1.417 43.857 42.510 -0.116 0.000 2.174 22 c HN 0.789 nan 8.230 nan 0.000 0.479 23 W N 1.347 122.476 121.300 -0.285 0.000 2.883 23 W HA 0.501 5.163 4.660 0.004 0.000 0.335 23 W C -1.038 175.225 176.519 -0.425 0.000 1.083 23 W CA -0.458 56.588 57.345 -0.499 0.000 1.233 23 W CB 1.499 30.519 29.460 -0.734 0.000 1.412 23 W HN 0.988 nan 8.180 nan 0.000 0.490 24 W N 2.058 123.364 121.300 0.009 0.000 2.929 24 W HA 0.849 5.513 4.660 0.008 0.000 0.345 24 W C -1.193 175.550 176.519 0.374 0.000 1.151 24 W CA -1.586 55.855 57.345 0.161 0.000 1.111 24 W CB 1.050 30.520 29.460 0.016 0.000 1.449 24 W HN 0.263 nan 8.180 nan 0.000 0.572 25 R N 1.716 122.606 120.500 0.649 0.000 2.744 25 R HA 0.533 4.876 4.340 0.004 0.000 0.279 25 R C -2.561 173.966 176.300 0.378 0.000 0.977 25 R CA -2.065 54.260 56.100 0.374 0.000 0.906 25 R CB 2.320 32.726 30.300 0.177 0.000 1.197 25 R HN 0.277 nan 8.270 nan 0.000 0.463 26 P HA 0.140 nan 4.420 nan 0.000 0.274 26 P C -0.348 177.078 177.300 0.211 0.000 1.231 26 P CA -0.261 63.045 63.100 0.343 0.000 0.790 26 P CB 0.804 32.704 31.700 0.334 0.000 0.951 27 G N 1.131 110.037 108.800 0.176 0.000 2.544 27 G HA2 0.409 4.371 3.960 0.004 0.000 0.242 27 G HA3 0.409 4.371 3.960 0.004 0.000 0.242 27 G C 0.069 175.022 174.900 0.088 0.000 1.247 27 G CA -0.160 45.010 45.100 0.116 0.000 0.840 27 G HN 0.603 nan 8.290 nan 0.000 0.578 28 T N -1.502 113.090 114.554 0.064 0.000 2.912 28 T HA 0.429 4.781 4.350 0.004 0.000 0.280 28 T C 0.024 174.748 174.700 0.041 0.000 0.989 28 T CA -0.032 62.096 62.100 0.047 0.000 0.995 28 T CB 1.359 70.247 68.868 0.034 0.000 1.077 28 T HN 0.661 nan 8.240 nan 0.000 0.531 29 D N -0.667 119.752 120.400 0.032 0.000 2.835 29 D HA -0.114 4.528 4.640 0.004 0.000 0.230 29 D C 0.379 176.695 176.300 0.028 0.000 1.130 29 D CA 1.138 55.155 54.000 0.027 0.000 0.738 29 D CB -1.562 39.254 40.800 0.027 0.000 1.090 29 D HN 1.021 nan 8.370 nan 0.000 0.433 30 G N -1.151 107.666 108.800 0.028 0.000 2.866 30 G HA2 0.672 4.635 3.960 0.004 0.000 0.289 30 G HA3 0.672 4.635 3.960 0.004 0.000 0.289 30 G C 0.222 175.131 174.900 0.014 0.000 1.396 30 G CA -0.101 45.012 45.100 0.020 0.000 0.848 30 G HN 0.248 nan 8.290 nan 0.000 0.515 31 G N -1.392 107.410 108.800 0.003 0.000 2.621 31 G HA2 0.475 4.437 3.960 0.004 0.000 0.271 31 G HA3 0.475 4.437 3.960 0.004 0.000 0.271 31 G C -0.398 174.497 174.900 -0.008 0.000 1.236 31 G CA -0.470 44.628 45.100 -0.004 0.000 0.958 31 G HN 0.764 nan 8.290 nan 0.000 0.512 32 L N 1.107 122.323 121.223 -0.012 0.000 2.360 32 L HA 0.386 4.728 4.340 0.004 0.000 0.276 32 L C -1.930 174.906 176.870 -0.058 0.000 1.121 32 L CA -1.216 53.616 54.840 -0.014 0.000 0.845 32 L CB 0.999 43.054 42.059 -0.007 0.000 1.143 32 L HN 0.189 nan 8.230 nan 0.000 0.452 33 P HA 0.260 nan 4.420 nan 0.000 0.280 33 P C 0.006 177.185 177.300 -0.201 0.000 1.244 33 P CA -0.341 62.617 63.100 -0.237 0.000 0.784 33 P CB 0.903 32.283 31.700 -0.533 0.000 0.913 34 T N -1.925 112.512 114.554 -0.194 0.000 3.037 34 T HA 0.191 4.543 4.350 0.004 0.000 0.251 34 T C 0.557 175.163 174.700 -0.158 0.000 1.079 34 T CA 0.292 62.310 62.100 -0.136 0.000 1.067 34 T CB -0.167 68.646 68.868 -0.092 0.000 0.948 34 T HN 0.228 nan 8.240 nan 0.000 0.496 35 N N 0.027 118.571 118.700 -0.260 0.000 2.396 35 N HA 0.467 5.209 4.740 0.004 0.000 0.275 35 N C -2.088 173.181 175.510 -0.402 0.000 1.218 35 N CA -0.554 52.359 53.050 -0.228 0.000 0.812 35 N CB 2.109 40.499 38.487 -0.161 0.000 1.592 35 N HN 0.148 nan 8.380 nan 0.000 0.480 36 Y N -0.283 119.938 120.300 -0.132 0.000 2.485 36 Y HA 0.515 5.071 4.550 0.009 0.000 0.345 36 Y C 0.232 175.965 175.900 -0.278 0.000 0.998 36 Y CA -0.628 57.350 58.100 -0.204 0.000 1.059 36 Y CB 2.174 40.568 38.460 -0.111 0.000 1.234 36 Y HN 0.356 nan 8.280 nan 0.000 0.461 37 S N 3.644 119.284 115.700 -0.100 0.000 2.733 37 S HA 0.539 5.011 4.470 0.004 0.000 0.294 37 S C -1.749 172.831 174.600 -0.033 0.000 1.149 37 S CA -0.631 57.559 58.200 -0.017 0.000 1.034 37 S CB 0.431 63.617 63.200 -0.024 0.000 1.015 37 S HN 0.686 nan 8.310 nan 0.000 0.486 38 L N 5.963 127.247 121.223 0.103 0.000 2.282 38 L HA 0.807 5.150 4.340 0.004 0.000 0.288 38 L C -0.110 176.837 176.870 0.130 0.000 1.033 38 L CA 0.010 54.843 54.840 -0.012 0.000 0.807 38 L CB 1.527 43.542 42.059 -0.072 0.000 1.209 38 L HN 0.846 nan 8.230 nan 0.000 0.423 39 T N 0.971 115.623 114.554 0.164 0.000 2.916 39 T HA 0.735 5.087 4.350 0.004 0.000 0.292 39 T C -0.875 174.018 174.700 0.322 0.000 1.064 39 T CA -0.600 61.624 62.100 0.207 0.000 1.011 39 T CB 1.812 70.759 68.868 0.133 0.000 1.152 39 T HN 0.643 nan 8.240 nan 0.000 0.510 40 Y N -1.427 118.983 120.300 0.184 0.000 2.656 40 Y HA 0.775 5.328 4.550 0.004 0.000 0.334 40 Y C -0.870 175.178 175.900 0.247 0.000 1.179 40 Y CA -1.489 56.711 58.100 0.167 0.000 1.050 40 Y CB 0.578 39.154 38.460 0.192 0.000 1.308 40 Y HN 1.204 nan 8.280 nan 0.000 0.456 41 H N -1.031 118.145 119.070 0.177 0.000 2.908 41 H HA 0.862 5.420 4.556 0.004 0.000 0.350 41 H C -1.278 174.151 175.328 0.169 0.000 1.217 41 H CA -1.501 54.616 56.048 0.116 0.000 1.168 41 H CB 1.790 31.562 29.762 0.016 0.000 1.891 41 H HN 0.737 nan 8.280 nan 0.000 0.566 42 R N 0.196 120.767 120.500 0.119 0.000 2.732 42 R HA 0.209 4.552 4.340 0.004 0.000 0.278 42 R C -0.668 175.652 176.300 0.034 0.000 0.976 42 R CA -1.098 54.959 56.100 -0.073 0.000 0.963 42 R CB 2.004 32.196 30.300 -0.179 0.000 1.150 42 R HN 0.788 nan 8.270 nan 0.000 0.478 43 E N 0.558 120.749 120.200 -0.015 0.000 2.765 43 E HA -0.135 4.218 4.350 0.004 0.000 0.256 43 E C 0.630 177.259 176.600 0.048 0.000 0.935 43 E CA 1.502 57.931 56.400 0.047 0.000 0.954 43 E CB 0.111 29.829 29.700 0.030 0.000 0.908 43 E HN 0.804 nan 8.360 nan 0.000 0.500 44 G N 3.531 112.374 108.800 0.072 0.000 2.179 44 G HA2 -0.305 3.658 3.960 0.004 0.000 0.260 44 G HA3 -0.305 3.658 3.960 0.004 0.000 0.260 44 G C -0.104 174.827 174.900 0.053 0.000 0.977 44 G CA 0.513 45.645 45.100 0.054 0.000 0.641 44 G HN 0.589 nan 8.290 nan 0.000 0.533 45 E N -0.675 119.569 120.200 0.073 0.000 2.277 45 E HA 0.552 4.905 4.350 0.004 0.000 0.266 45 E C 1.180 177.810 176.600 0.050 0.000 0.901 45 E CA -0.138 56.301 56.400 0.065 0.000 0.782 45 E CB 1.298 31.054 29.700 0.095 0.000 1.228 45 E HN 0.236 nan 8.360 nan 0.000 0.424 46 T N -0.842 113.712 114.554 -0.001 0.000 3.057 46 T HA 0.192 4.544 4.350 0.004 0.000 0.254 46 T C 0.962 175.604 174.700 -0.097 0.000 1.094 46 T CA -0.248 61.816 62.100 -0.060 0.000 1.088 46 T CB 0.032 68.859 68.868 -0.069 0.000 0.934 46 T HN 0.223 nan 8.240 nan 0.000 0.497 47 L N 1.902 123.071 121.223 -0.089 0.000 2.514 47 L HA 0.247 4.590 4.340 0.004 0.000 0.280 47 L C 0.521 177.214 176.870 -0.296 0.000 1.223 47 L CA -0.052 54.657 54.840 -0.218 0.000 0.864 47 L CB 0.564 42.447 42.059 -0.293 0.000 1.118 47 L HN 0.379 nan 8.230 nan 0.000 0.494 48 M N 3.776 123.174 119.600 -0.338 0.000 2.318 48 M HA 0.352 4.835 4.480 0.004 0.000 0.347 48 M C -0.900 175.111 176.300 -0.483 0.000 1.175 48 M CA -0.286 54.850 55.300 -0.274 0.000 1.075 48 M CB 0.854 33.366 32.600 -0.147 0.000 1.614 48 M HN 0.512 nan 8.290 nan 0.000 0.456 49 H N 1.717 120.568 119.070 -0.365 0.000 2.797 49 H HA 0.310 4.869 4.556 0.004 0.000 0.372 49 H C -1.438 173.704 175.328 -0.311 0.000 1.168 49 H CA -0.798 55.003 56.048 -0.411 0.000 1.163 49 H CB 1.782 31.146 29.762 -0.664 0.000 1.778 49 H HN 0.687 nan 8.280 nan 0.000 0.551 50 E N 0.857 121.053 120.200 -0.007 0.000 2.301 50 E HA 0.118 4.470 4.350 0.004 0.000 0.275 50 E C -0.253 176.357 176.600 0.016 0.000 1.030 50 E CA -0.554 55.866 56.400 0.034 0.000 0.852 50 E CB 1.226 30.950 29.700 0.039 0.000 1.060 50 E HN 0.523 nan 8.360 nan 0.000 0.401 51 c N 7.124 125.680 118.600 -0.072 0.000 2.155 51 c HA -0.006 4.566 4.570 0.004 0.000 0.396 51 c C -1.168 172.546 174.090 -0.627 0.000 1.545 51 c CA -0.949 55.079 56.329 -0.501 0.000 1.442 51 c CB -0.072 41.822 42.510 -1.025 0.000 2.553 51 c HN 0.658 nan 8.230 nan 0.000 0.598 52 P HA 0.128 nan 4.420 nan 0.000 0.245 52 P C -0.281 176.723 177.300 -0.494 0.000 1.206 52 P CA 1.108 63.817 63.100 -0.652 0.000 0.781 52 P CB 0.115 31.110 31.700 -1.176 0.000 0.994 53 D N -0.878 119.168 120.400 -0.591 0.000 2.354 53 D HA 0.095 4.737 4.640 0.004 0.000 0.230 53 D C -0.457 175.639 176.300 -0.339 0.000 1.361 53 D CA -0.617 53.187 54.000 -0.328 0.000 0.992 53 D CB 0.073 40.763 40.800 -0.183 0.000 1.409 53 D HN -0.149 nan 8.370 nan 0.000 0.573 54 Y N 2.527 122.762 120.300 -0.108 0.000 2.490 54 Y HA 0.134 4.687 4.550 0.005 0.000 0.281 54 Y C 1.717 177.568 175.900 -0.081 0.000 1.174 54 Y CA -0.103 57.955 58.100 -0.070 0.000 1.295 54 Y CB 0.521 38.989 38.460 0.014 0.000 1.062 54 Y HN 0.422 nan 8.280 nan 0.000 0.522 55 I N -1.364 119.228 120.570 0.037 0.000 2.685 55 I HA -0.099 4.073 4.170 0.004 0.000 0.251 55 I C 2.060 178.144 176.117 -0.055 0.000 1.102 55 I CA 0.907 62.208 61.300 0.002 0.000 1.442 55 I CB -1.320 36.681 38.000 0.002 0.000 1.194 55 I HN 0.023 nan 8.210 nan 0.000 0.448 56 T N 1.268 115.759 114.554 -0.106 0.000 2.759 56 T HA -0.128 4.225 4.350 0.004 0.000 0.269 56 T C 1.661 176.253 174.700 -0.180 0.000 1.042 56 T CA 1.637 63.622 62.100 -0.192 0.000 1.140 56 T CB -0.581 68.050 68.868 -0.395 0.000 0.864 56 T HN 0.516 nan 8.240 nan 0.000 0.455 57 G N 0.020 108.727 108.800 -0.155 0.000 3.088 57 G HA2 0.457 4.420 3.960 0.004 0.000 0.212 57 G HA3 0.457 4.420 3.960 0.004 0.000 0.212 57 G C 0.794 175.721 174.900 0.045 0.000 1.173 57 G CA 0.248 45.304 45.100 -0.072 0.000 0.779 57 G HN 0.825 nan 8.290 nan 0.000 0.540 58 G N 0.147 108.939 108.800 -0.014 0.000 2.542 58 G HA2 -0.154 3.809 3.960 0.004 0.000 0.235 58 G HA3 -0.154 3.809 3.960 0.004 0.000 0.235 58 G C -2.651 172.226 174.900 -0.039 0.000 1.286 58 G CA -0.539 44.561 45.100 -0.001 0.000 0.904 58 G HN 0.271 nan 8.290 nan 0.000 0.577 59 P HA 0.236 nan 4.420 nan 0.000 0.264 59 P C 0.196 177.336 177.300 -0.267 0.000 1.193 59 P CA 0.610 63.649 63.100 -0.103 0.000 0.763 59 P CB 0.103 31.766 31.700 -0.062 0.000 0.810 60 N N -0.145 118.260 118.700 -0.491 0.000 2.705 60 N HA -0.154 4.588 4.740 0.004 0.000 0.255 60 N C -0.465 174.012 175.510 -1.722 0.000 1.008 60 N CA 1.319 53.569 53.050 -1.334 0.000 0.742 60 N CB -1.389 36.418 38.487 -1.133 0.000 0.906 60 N HN 0.581 nan 8.380 nan 0.000 0.541 61 S N -2.052 112.943 115.700 -1.174 0.000 2.595 61 S HA 0.726 5.198 4.470 0.004 0.000 0.281 61 S C -0.497 173.851 174.600 -0.420 0.000 1.117 61 S CA -0.786 56.923 58.200 -0.818 0.000 0.873 61 S CB 3.049 65.936 63.200 -0.521 0.000 1.108 61 S HN 0.371 nan 8.310 nan 0.000 0.477 62 c N 2.138 120.486 118.600 -0.420 0.000 2.396 62 c HA 0.756 5.328 4.570 0.004 0.000 0.321 62 c C -0.881 172.764 174.090 -0.741 0.000 1.233 62 c CA -0.282 55.737 56.329 -0.517 0.000 1.440 62 c CB -0.086 42.117 42.510 -0.512 0.000 2.110 62 c HN 1.120 nan 8.230 nan 0.000 0.473 63 H N 3.710 122.291 119.070 -0.815 0.000 2.459 63 H HA 0.639 5.197 4.556 0.004 0.000 0.332 63 H C -1.365 173.429 175.328 -0.889 0.000 1.094 63 H CA -0.487 55.136 56.048 -0.707 0.000 1.224 63 H CB 0.573 30.086 29.762 -0.414 0.000 1.449 63 H HN 0.575 nan 8.280 nan 0.000 0.484 64 F N 4.262 123.473 119.950 -1.233 0.000 2.332 64 F HA 0.383 4.912 4.527 0.003 0.000 0.368 64 F C 1.204 176.549 175.800 -0.759 0.000 1.110 64 F CA -0.262 57.178 58.000 -0.933 0.000 1.087 64 F CB 1.220 39.503 39.000 -1.195 0.000 1.235 64 F HN 0.712 nan 8.300 nan 0.000 0.470 65 G N 2.617 111.271 108.800 -0.243 0.000 2.611 65 G HA2 0.110 4.073 3.960 0.004 0.000 0.273 65 G HA3 0.110 4.073 3.960 0.004 0.000 0.273 65 G C 0.877 175.819 174.900 0.070 0.000 1.305 65 G CA -0.531 44.552 45.100 -0.028 0.000 1.010 65 G HN 0.650 nan 8.290 nan 0.000 0.509 66 K N -0.449 119.976 120.400 0.041 0.000 2.103 66 K HA -0.176 4.146 4.320 0.004 0.000 0.207 66 K C 2.614 179.185 176.600 -0.048 0.000 1.048 66 K CA 1.815 58.107 56.287 0.008 0.000 0.930 66 K CB -0.092 32.396 32.500 -0.019 0.000 0.716 66 K HN 0.717 nan 8.250 nan 0.000 0.444 67 Q N -0.542 119.165 119.800 -0.154 0.000 2.488 67 Q HA -0.134 4.208 4.340 0.004 0.000 0.211 67 Q C 0.510 176.223 176.000 -0.477 0.000 0.967 67 Q CA 1.288 56.881 55.803 -0.350 0.000 0.926 67 Q CB 0.048 28.496 28.738 -0.484 0.000 0.992 67 Q HN 0.393 nan 8.270 nan 0.000 0.506 68 Y N 0.026 120.362 120.300 0.061 0.000 2.481 68 Y HA 0.335 4.888 4.550 0.005 0.000 0.247 68 Y C 0.066 176.099 175.900 0.220 0.000 1.151 68 Y CA -0.280 57.902 58.100 0.136 0.000 1.238 68 Y CB 1.261 39.817 38.460 0.159 0.000 1.179 68 Y HN -0.079 nan 8.280 nan 0.000 0.524 69 T N 1.387 116.095 114.554 0.256 0.000 2.770 69 T HA 0.575 4.927 4.350 0.004 0.000 0.283 69 T C -0.216 174.580 174.700 0.160 0.000 0.988 69 T CA -0.627 61.636 62.100 0.271 0.000 0.957 69 T CB 1.108 70.111 68.868 0.225 0.000 0.930 69 T HN 0.132 nan 8.240 nan 0.000 0.443 70 S N 3.209 119.012 115.700 0.173 0.000 2.627 70 S HA 0.752 5.224 4.470 0.004 0.000 0.283 70 S C -0.607 173.937 174.600 -0.095 0.000 1.127 70 S CA -1.217 57.009 58.200 0.043 0.000 0.863 70 S CB 1.358 64.592 63.200 0.057 0.000 1.121 70 S HN 0.403 nan 8.310 nan 0.000 0.479 71 M N 1.232 120.672 119.600 -0.266 0.000 2.291 71 M HA 0.286 4.768 4.480 0.004 0.000 0.324 71 M C -0.188 175.839 176.300 -0.454 0.000 1.148 71 M CA 0.061 54.914 55.300 -0.745 0.000 1.104 71 M CB -0.257 31.360 32.600 -1.638 0.000 1.483 71 M HN 0.981 nan 8.290 nan 0.000 0.467 72 W N 0.220 121.440 121.300 -0.133 0.000 4.435 72 W HA -0.230 4.432 4.660 0.004 0.000 0.351 72 W C 0.041 176.523 176.519 -0.061 0.000 1.319 72 W CA 0.349 57.631 57.345 -0.106 0.000 0.791 72 W CB -1.735 27.688 29.460 -0.062 0.000 2.419 72 W HN 0.737 nan 8.180 nan 0.000 1.406 73 R N 0.063 120.571 120.500 0.014 0.000 2.518 73 R HA 0.323 4.665 4.340 0.004 0.000 0.287 73 R C 0.149 176.424 176.300 -0.042 0.000 1.135 73 R CA -0.331 55.764 56.100 -0.009 0.000 0.967 73 R CB 1.147 31.415 30.300 -0.054 0.000 1.212 73 R HN -0.179 nan 8.270 nan 0.000 0.422 74 T N 4.077 118.632 114.554 0.001 0.000 2.870 74 T HA 0.156 4.509 4.350 0.004 0.000 0.300 74 T C -0.666 174.008 174.700 -0.044 0.000 0.989 74 T CA 0.521 62.655 62.100 0.057 0.000 1.139 74 T CB 0.126 69.076 68.868 0.138 0.000 0.920 74 T HN 0.230 nan 8.240 nan 0.000 0.537 75 Y N 2.137 122.366 120.300 -0.119 0.000 2.342 75 Y HA 0.523 5.074 4.550 0.003 0.000 0.334 75 Y C 0.111 175.885 175.900 -0.210 0.000 1.067 75 Y CA -1.228 56.783 58.100 -0.148 0.000 1.128 75 Y CB 0.868 39.180 38.460 -0.248 0.000 1.200 75 Y HN 0.440 nan 8.280 nan 0.000 0.464 76 I N 5.356 125.803 120.570 -0.205 0.000 2.382 76 I HA 0.412 4.584 4.170 0.004 0.000 0.285 76 I C -0.441 175.536 176.117 -0.234 0.000 1.007 76 I CA -0.433 60.584 61.300 -0.471 0.000 1.142 76 I CB 0.760 38.266 38.000 -0.824 0.000 1.289 76 I HN 0.505 nan 8.210 nan 0.000 0.453 77 M N 6.383 125.920 119.600 -0.106 0.000 2.591 77 M HA 0.898 5.380 4.480 0.004 0.000 0.306 77 M C -1.072 175.268 176.300 0.066 0.000 1.190 77 M CA -0.714 54.637 55.300 0.085 0.000 0.889 77 M CB 2.860 35.541 32.600 0.135 0.000 1.728 77 M HN 0.558 nan 8.290 nan 0.000 0.458 78 M N 1.339 121.011 119.600 0.119 0.000 2.520 78 M HA 0.807 5.290 4.480 0.004 0.000 0.280 78 M C -2.136 174.196 176.300 0.053 0.000 1.232 78 M CA -0.944 54.421 55.300 0.109 0.000 0.892 78 M CB 2.452 35.159 32.600 0.178 0.000 1.728 78 M HN 0.644 nan 8.290 nan 0.000 0.475 79 V N 3.059 122.951 119.914 -0.038 0.000 2.540 79 V HA 0.649 4.772 4.120 0.004 0.000 0.302 79 V C -1.435 174.509 176.094 -0.249 0.000 1.035 79 V CA -0.368 61.782 62.300 -0.251 0.000 0.873 79 V CB 1.990 33.416 31.823 -0.661 0.000 0.992 79 V HN 1.073 nan 8.190 nan 0.000 0.428 80 N N 5.840 124.326 118.700 -0.356 0.000 2.405 80 N HA 0.732 5.474 4.740 0.004 0.000 0.299 80 N C -0.683 174.606 175.510 -0.369 0.000 1.075 80 N CA -0.229 52.461 53.050 -0.601 0.000 0.884 80 N CB 2.063 39.801 38.487 -1.247 0.000 1.194 80 N HN 0.818 nan 8.380 nan 0.000 0.491 81 A N 1.122 123.741 122.820 -0.336 0.000 2.288 81 A HA 0.694 5.017 4.320 0.004 0.000 0.320 81 A C -0.192 177.190 177.584 -0.335 0.000 1.217 81 A CA -0.514 51.309 52.037 -0.356 0.000 0.840 81 A CB 0.117 18.997 19.000 -0.201 0.000 1.179 81 A HN 0.912 nan 8.150 nan 0.000 0.504 82 T N 0.297 114.643 114.554 -0.348 0.000 2.893 82 T HA 0.741 5.093 4.350 0.004 0.000 0.293 82 T C -0.543 174.038 174.700 -0.200 0.000 1.027 82 T CA -0.812 61.148 62.100 -0.233 0.000 0.988 82 T CB 1.578 70.331 68.868 -0.193 0.000 1.043 82 T HN 0.878 nan 8.240 nan 0.000 0.461 83 N N 0.548 119.168 118.700 -0.133 0.000 3.229 83 N HA 0.220 4.963 4.740 0.004 0.000 0.315 83 N C 1.061 176.530 175.510 -0.069 0.000 1.520 83 N CA -0.863 52.127 53.050 -0.101 0.000 0.769 83 N CB 0.554 38.989 38.487 -0.086 0.000 1.766 83 N HN 0.727 nan 8.380 nan 0.000 0.618 84 Q N -1.374 118.395 119.800 -0.051 0.000 2.291 84 Q HA -0.025 4.317 4.340 0.004 0.000 0.206 84 Q C 0.566 176.548 176.000 -0.029 0.000 0.976 84 Q CA 1.238 57.020 55.803 -0.036 0.000 0.875 84 Q CB -0.334 28.387 28.738 -0.028 0.000 0.927 84 Q HN 0.455 nan 8.270 nan 0.000 0.450 85 M N -0.020 119.562 119.600 -0.030 0.000 2.509 85 M HA 0.327 4.809 4.480 0.004 0.000 0.250 85 M C 0.790 177.078 176.300 -0.019 0.000 1.132 85 M CA 0.897 56.184 55.300 -0.021 0.000 1.080 85 M CB 0.595 33.184 32.600 -0.018 0.000 1.408 85 M HN 0.395 nan 8.290 nan 0.000 0.484 86 G N -0.255 108.527 108.800 -0.029 0.000 2.350 86 G HA2 0.287 4.250 3.960 0.004 0.000 0.276 86 G HA3 0.287 4.250 3.960 0.004 0.000 0.276 86 G C -1.448 173.425 174.900 -0.044 0.000 1.313 86 G CA -0.169 44.918 45.100 -0.021 0.000 0.903 86 G HN 0.399 nan 8.290 nan 0.000 0.490 87 S N -1.862 113.818 115.700 -0.033 0.000 2.588 87 S HA 0.880 5.353 4.470 0.004 0.000 0.269 87 S C -0.916 173.654 174.600 -0.050 0.000 1.157 87 S CA 0.392 58.541 58.200 -0.086 0.000 0.824 87 S CB 1.605 64.744 63.200 -0.102 0.000 1.126 87 S HN 2.223 nan 8.310 nan 0.000 0.464 88 S N 0.237 115.859 115.700 -0.130 0.000 2.536 88 S HA 0.770 5.243 4.470 0.004 0.000 0.271 88 S C -2.009 172.501 174.600 -0.150 0.000 1.134 88 S CA -0.642 57.541 58.200 -0.029 0.000 0.897 88 S CB 0.680 63.882 63.200 0.003 0.000 1.094 88 S HN 0.563 nan 8.310 nan 0.000 0.473 89 F N 2.915 122.874 119.950 0.015 0.000 2.443 89 F HA 0.475 4.999 4.527 -0.006 0.000 0.335 89 F C 1.137 176.955 175.800 0.031 0.000 1.104 89 F CA -0.353 57.656 58.000 0.014 0.000 1.013 89 F CB 1.948 40.958 39.000 0.016 0.000 1.136 89 F HN 0.662 nan 8.300 nan 0.000 0.470 90 S N 1.313 117.104 115.700 0.152 0.000 2.580 90 S HA 0.107 4.580 4.470 0.004 0.000 0.266 90 S C -0.286 174.415 174.600 0.168 0.000 1.354 90 S CA -1.150 57.135 58.200 0.142 0.000 1.008 90 S CB 0.414 63.678 63.200 0.106 0.000 0.898 90 S HN 0.501 nan 8.310 nan 0.000 0.555 91 D N 1.409 121.895 120.400 0.144 0.000 2.478 91 D HA 0.051 4.693 4.640 0.004 0.000 0.234 91 D C 0.350 176.728 176.300 0.128 0.000 1.154 91 D CA 0.519 54.601 54.000 0.137 0.000 0.874 91 D CB 0.180 41.061 40.800 0.135 0.000 1.198 91 D HN 0.610 nan 8.370 nan 0.000 0.455 92 E N 0.309 120.580 120.200 0.117 0.000 2.384 92 E HA 0.146 4.498 4.350 0.004 0.000 0.266 92 E C -0.392 176.241 176.600 0.056 0.000 1.012 92 E CA -0.365 56.064 56.400 0.049 0.000 0.901 92 E CB 0.856 30.556 29.700 0.000 0.000 0.967 92 E HN 0.138 nan 8.360 nan 0.000 0.435 93 L N 4.427 125.643 121.223 -0.013 0.000 2.322 93 L HA 0.298 4.640 4.340 0.004 0.000 0.281 93 L C -1.576 175.245 176.870 -0.081 0.000 1.014 93 L CA -0.498 54.373 54.840 0.051 0.000 0.815 93 L CB 0.701 42.810 42.059 0.084 0.000 1.247 93 L HN 0.369 nan 8.230 nan 0.000 0.421 94 Y N 4.482 124.821 120.300 0.064 0.000 2.353 94 Y HA 0.618 5.171 4.550 0.004 0.000 0.340 94 Y C -0.238 175.692 175.900 0.050 0.000 0.972 94 Y CA -0.465 57.667 58.100 0.054 0.000 1.157 94 Y CB 1.530 40.022 38.460 0.053 0.000 1.157 94 Y HN 0.309 nan 8.280 nan 0.000 0.495 95 V N 3.276 123.262 119.914 0.119 0.000 2.709 95 V HA 0.343 4.465 4.120 0.004 0.000 0.308 95 V C -0.947 175.136 176.094 -0.017 0.000 1.062 95 V CA -0.987 61.328 62.300 0.025 0.000 0.901 95 V CB 2.184 33.935 31.823 -0.120 0.000 1.003 95 V HN 0.597 nan 8.190 nan 0.000 0.425 96 D N 2.294 122.660 120.400 -0.057 0.000 2.391 96 D HA 0.394 5.037 4.640 0.004 0.000 0.245 96 D C 0.729 176.763 176.300 -0.443 0.000 1.069 96 D CA -0.355 53.525 54.000 -0.201 0.000 0.831 96 D CB 2.612 43.344 40.800 -0.112 0.000 1.204 96 D HN 0.213 nan 8.370 nan 0.000 0.503 97 V N 3.151 122.689 119.914 -0.626 0.000 2.568 97 V HA -0.229 3.894 4.120 0.004 0.000 0.253 97 V C 2.278 178.028 176.094 -0.573 0.000 1.072 97 V CA 2.025 63.904 62.300 -0.702 0.000 1.084 97 V CB -0.696 30.684 31.823 -0.738 0.000 0.676 97 V HN 0.661 nan 8.190 nan 0.000 0.469 98 T N -0.428 113.675 114.554 -0.752 0.000 2.737 98 T HA -0.254 4.099 4.350 0.004 0.000 0.269 98 T C 1.402 175.691 174.700 -0.685 0.000 1.040 98 T CA 2.078 63.648 62.100 -0.883 0.000 1.142 98 T CB -0.417 67.677 68.868 -1.289 0.000 0.861 98 T HN 0.679 nan 8.240 nan 0.000 0.456 99 Y N 0.660 120.873 120.300 -0.146 0.000 2.485 99 Y HA 0.435 4.987 4.550 0.004 0.000 0.260 99 Y C 1.443 177.348 175.900 0.008 0.000 1.173 99 Y CA -0.671 57.377 58.100 -0.086 0.000 1.252 99 Y CB -0.162 38.264 38.460 -0.056 0.000 1.123 99 Y HN 0.264 nan 8.280 nan 0.000 0.524 100 I N -3.098 117.509 120.570 0.062 0.000 3.707 100 I HA 0.330 4.502 4.170 0.004 0.000 0.330 100 I C -0.660 175.561 176.117 0.174 0.000 1.572 100 I CA -0.449 60.962 61.300 0.184 0.000 1.104 100 I CB 0.077 38.110 38.000 0.054 0.000 1.240 100 I HN -0.268 nan 8.210 nan 0.000 0.475 101 V N 2.333 122.322 119.914 0.125 0.000 2.470 101 V HA 0.219 4.342 4.120 0.004 0.000 0.276 101 V C 0.033 176.256 176.094 0.214 0.000 1.040 101 V CA 0.285 62.656 62.300 0.119 0.000 1.008 101 V CB 0.863 32.698 31.823 0.020 0.000 0.990 101 V HN 0.571 nan 8.190 nan 0.000 0.477 102 Q N 7.129 127.049 119.800 0.199 0.000 2.309 102 Q HA 0.402 4.744 4.340 0.004 0.000 0.254 102 Q C -2.822 173.251 176.000 0.121 0.000 0.938 102 Q CA -1.613 54.296 55.803 0.176 0.000 0.789 102 Q CB 3.247 32.071 28.738 0.144 0.000 1.313 102 Q HN 0.463 nan 8.270 nan 0.000 0.438 103 P HA 0.152 nan 4.420 nan 0.000 0.276 103 P C -0.707 176.604 177.300 0.017 0.000 1.261 103 P CA -0.254 62.864 63.100 0.029 0.000 0.800 103 P CB 0.757 32.451 31.700 -0.010 0.000 1.066 104 D N 0.618 121.016 120.400 -0.002 0.000 2.360 104 D HA 0.176 4.818 4.640 0.004 0.000 0.242 104 D C -2.024 174.279 176.300 0.006 0.000 1.184 104 D CA -0.929 53.074 54.000 0.005 0.000 0.930 104 D CB -0.788 40.015 40.800 0.005 0.000 1.161 104 D HN 0.193 nan 8.370 nan 0.000 0.447 105 P HA 0.155 nan 4.420 nan 0.000 0.270 105 P C -2.439 174.890 177.300 0.048 0.000 1.223 105 P CA -0.771 62.336 63.100 0.013 0.000 0.785 105 P CB -0.129 31.578 31.700 0.012 0.000 0.923 106 P HA 0.139 nan 4.420 nan 0.000 0.270 106 P C -0.549 176.809 177.300 0.097 0.000 1.223 106 P CA 0.375 63.558 63.100 0.139 0.000 0.785 106 P CB 0.432 32.194 31.700 0.103 0.000 0.923 107 L N 1.100 122.400 121.223 0.128 0.000 2.322 107 L HA 0.326 4.669 4.340 0.004 0.000 0.269 107 L C 0.750 177.687 176.870 0.112 0.000 1.012 107 L CA -0.650 54.247 54.840 0.096 0.000 0.815 107 L CB 1.004 43.112 42.059 0.082 0.000 1.295 107 L HN 0.539 nan 8.230 nan 0.000 0.438 108 E N 0.557 120.806 120.200 0.081 0.000 2.637 108 E HA -0.241 4.111 4.350 0.004 0.000 0.265 108 E C -0.483 176.170 176.600 0.089 0.000 1.073 108 E CA 0.081 56.525 56.400 0.072 0.000 0.778 108 E CB -0.979 28.755 29.700 0.057 0.000 1.362 108 E HN 0.263 nan 8.360 nan 0.000 0.413 109 L N 0.559 121.843 121.223 0.102 0.000 2.540 109 L HA 0.265 4.607 4.340 0.004 0.000 0.276 109 L C 0.019 176.934 176.870 0.075 0.000 1.212 109 L CA 1.296 56.206 54.840 0.116 0.000 0.893 109 L CB 0.597 42.695 42.059 0.066 0.000 1.138 109 L HN 0.156 nan 8.230 nan 0.000 0.491 110 A N 4.872 127.731 122.820 0.065 0.000 2.486 110 A HA 0.801 5.123 4.320 0.004 0.000 0.300 110 A C -1.408 176.195 177.584 0.032 0.000 1.048 110 A CA -0.567 51.495 52.037 0.043 0.000 0.696 110 A CB 1.709 20.726 19.000 0.028 0.000 1.278 110 A HN 0.546 nan 8.150 nan 0.000 0.405 111 V N 1.287 121.235 119.914 0.057 0.000 2.823 111 V HA 0.707 4.830 4.120 0.004 0.000 0.312 111 V C -0.364 175.797 176.094 0.111 0.000 1.072 111 V CA -0.427 61.918 62.300 0.075 0.000 0.937 111 V CB 2.043 33.908 31.823 0.070 0.000 1.013 111 V HN 1.001 nan 8.190 nan 0.000 0.430 112 E N 1.240 121.537 120.200 0.161 0.000 2.372 112 E HA 0.511 4.864 4.350 0.004 0.000 0.279 112 E C -1.803 174.884 176.600 0.146 0.000 0.946 112 E CA -0.620 55.880 56.400 0.167 0.000 0.769 112 E CB 2.841 32.689 29.700 0.246 0.000 1.230 112 E HN 0.416 nan 8.360 nan 0.000 0.442 113 V N 2.541 122.501 119.914 0.077 0.000 2.509 113 V HA 0.381 4.504 4.120 0.004 0.000 0.284 113 V C -0.162 175.884 176.094 -0.079 0.000 1.047 113 V CA -0.309 62.015 62.300 0.040 0.000 0.952 113 V CB 1.049 32.924 31.823 0.088 0.000 0.988 113 V HN 0.491 nan 8.190 nan 0.000 0.469 114 K N 4.159 124.389 120.400 -0.282 0.000 2.471 114 K HA 0.533 4.855 4.320 0.004 0.000 0.252 114 K C -1.165 175.163 176.600 -0.453 0.000 0.938 114 K CA -0.594 55.404 56.287 -0.482 0.000 0.796 114 K CB 2.490 34.431 32.500 -0.931 0.000 1.161 114 K HN 0.665 nan 8.250 nan 0.000 0.425 115 Q N 3.228 122.873 119.800 -0.259 0.000 2.674 115 Q HA 0.264 4.606 4.340 0.004 0.000 0.249 115 Q C -2.247 173.666 176.000 -0.145 0.000 1.011 115 Q CA -1.636 54.048 55.803 -0.198 0.000 0.734 115 Q CB 1.451 30.108 28.738 -0.135 0.000 1.201 115 Q HN 0.403 nan 8.270 nan 0.000 0.498 116 P HA 0.227 nan 4.420 nan 0.000 0.297 116 P C -0.658 176.604 177.300 -0.064 0.000 1.307 116 P CA -0.640 62.413 63.100 -0.078 0.000 0.773 116 P CB 0.944 32.618 31.700 -0.045 0.000 1.265 117 E N -0.966 119.204 120.200 -0.049 0.000 2.290 117 E HA 0.220 4.572 4.350 0.004 0.000 0.277 117 E C 0.477 177.053 176.600 -0.040 0.000 1.035 117 E CA 0.523 56.897 56.400 -0.044 0.000 0.873 117 E CB -1.022 28.656 29.700 -0.036 0.000 1.029 117 E HN 0.688 nan 8.360 nan 0.000 0.419 118 D N 0.423 120.798 120.400 -0.043 0.000 2.764 118 D HA -0.204 4.439 4.640 0.004 0.000 0.225 118 D C 0.450 176.728 176.300 -0.037 0.000 1.190 118 D CA 1.750 55.726 54.000 -0.040 0.000 0.612 118 D CB -1.556 39.226 40.800 -0.031 0.000 1.024 118 D HN 0.702 nan 8.370 nan 0.000 0.411 119 R N 0.269 120.745 120.500 -0.040 0.000 2.670 119 R HA 0.688 5.030 4.340 0.004 0.000 0.289 119 R C 0.561 176.839 176.300 -0.038 0.000 0.965 119 R CA -0.320 55.762 56.100 -0.030 0.000 0.899 119 R CB 0.776 31.067 30.300 -0.016 0.000 1.173 119 R HN 0.509 nan 8.270 nan 0.000 0.456 120 K N 3.634 124.014 120.400 -0.034 0.000 2.550 120 K HA 0.054 4.377 4.320 0.004 0.000 0.280 120 K C -2.014 174.558 176.600 -0.046 0.000 0.987 120 K CA -0.755 55.495 56.287 -0.060 0.000 1.048 120 K CB 0.564 33.046 32.500 -0.030 0.000 0.879 120 K HN 0.545 nan 8.250 nan 0.000 0.491 121 P HA 0.101 nan 4.420 nan 0.000 0.274 121 P C -1.206 176.058 177.300 -0.060 0.000 1.246 121 P CA -0.065 62.853 63.100 -0.303 0.000 0.795 121 P CB 0.380 31.663 31.700 -0.695 0.000 1.006 122 Y N -1.899 118.437 120.300 0.060 0.000 2.638 122 Y HA 0.607 5.159 4.550 0.004 0.000 0.335 122 Y C -1.583 174.495 175.900 0.296 0.000 1.155 122 Y CA -1.750 56.489 58.100 0.232 0.000 1.046 122 Y CB 0.475 38.988 38.460 0.088 0.000 1.303 122 Y HN 0.187 nan 8.280 nan 0.000 0.460 123 L N 3.731 125.198 121.223 0.407 0.000 2.290 123 L HA 0.324 4.667 4.340 0.004 0.000 0.284 123 L C -0.925 176.258 176.870 0.522 0.000 1.078 123 L CA -0.443 54.570 54.840 0.289 0.000 0.815 123 L CB 0.551 42.669 42.059 0.099 0.000 1.162 123 L HN 0.823 nan 8.230 nan 0.000 0.435 124 W N 8.414 129.853 121.300 0.231 0.000 2.294 124 W HA 0.491 5.153 4.660 0.004 0.000 0.314 124 W C -1.362 175.260 176.519 0.172 0.000 1.044 124 W CA -0.926 56.577 57.345 0.262 0.000 1.284 124 W CB 1.061 30.665 29.460 0.241 0.000 1.231 124 W HN 0.398 nan 8.180 nan 0.000 0.419 125 I N 6.714 127.244 120.570 -0.066 0.000 2.412 125 I HA 0.402 4.574 4.170 0.004 0.000 0.296 125 I C -0.126 175.784 176.117 -0.345 0.000 0.987 125 I CA -0.768 60.496 61.300 -0.059 0.000 1.180 125 I CB 1.910 40.044 38.000 0.223 0.000 1.340 125 I HN 0.257 nan 8.210 nan 0.000 0.455 126 K N 4.957 125.225 120.400 -0.220 0.000 2.508 126 K HA 0.641 4.963 4.320 0.004 0.000 0.260 126 K C -1.735 174.839 176.600 -0.044 0.000 0.949 126 K CA -0.763 55.254 56.287 -0.449 0.000 0.834 126 K CB 3.033 35.247 32.500 -0.477 0.000 1.365 126 K HN 0.701 nan 8.250 nan 0.000 0.437 127 W N -1.138 120.013 121.300 -0.248 0.000 2.895 127 W HA 0.620 5.283 4.660 0.004 0.000 0.377 127 W C -1.432 174.982 176.519 -0.175 0.000 1.191 127 W CA -0.709 56.522 57.345 -0.191 0.000 1.179 127 W CB 0.623 29.955 29.460 -0.214 0.000 1.469 127 W HN 0.287 nan 8.180 nan 0.000 0.577 128 S N 2.043 117.851 115.700 0.182 0.000 2.599 128 S HA 0.664 5.136 4.470 0.004 0.000 0.287 128 S C -2.636 172.125 174.600 0.267 0.000 1.105 128 S CA -1.285 56.982 58.200 0.112 0.000 0.899 128 S CB 2.248 65.491 63.200 0.072 0.000 1.100 128 S HN 0.324 nan 8.310 nan 0.000 0.482 129 P HA 0.297 nan 4.420 nan 0.000 0.274 129 P C -2.793 174.599 177.300 0.152 0.000 1.237 129 P CA -1.412 61.864 63.100 0.293 0.000 0.793 129 P CB -0.872 30.962 31.700 0.224 0.000 0.977 130 P HA 0.003 nan 4.420 nan 0.000 0.269 130 P C 0.344 177.647 177.300 0.005 0.000 1.217 130 P CA 0.310 63.431 63.100 0.035 0.000 0.783 130 P CB -0.094 31.599 31.700 -0.012 0.000 0.898 131 T N 1.416 115.972 114.554 0.003 0.000 2.868 131 T HA 0.235 4.587 4.350 0.004 0.000 0.292 131 T C 1.002 175.687 174.700 -0.026 0.000 1.028 131 T CA -0.239 61.860 62.100 -0.001 0.000 1.059 131 T CB -0.588 68.285 68.868 0.007 0.000 0.991 131 T HN 0.418 nan 8.240 nan 0.000 0.531 132 L N 1.568 122.778 121.223 -0.021 0.000 4.560 132 L HA -0.142 4.201 4.340 0.004 0.000 0.415 132 L C -0.062 176.768 176.870 -0.067 0.000 1.123 132 L CA 0.100 54.925 54.840 -0.025 0.000 0.991 132 L CB -1.640 40.413 42.059 -0.010 0.000 2.127 132 L HN 0.627 nan 8.230 nan 0.000 0.765 133 I N 0.512 121.015 120.570 -0.112 0.000 2.359 133 I HA 0.211 4.384 4.170 0.004 0.000 0.294 133 I C 0.470 176.560 176.117 -0.044 0.000 0.987 133 I CA -0.139 61.028 61.300 -0.222 0.000 1.225 133 I CB 1.564 39.306 38.000 -0.430 0.000 1.366 133 I HN -0.030 nan 8.210 nan 0.000 0.466 134 D N 7.463 127.912 120.400 0.081 0.000 2.499 134 D HA 0.223 4.866 4.640 0.004 0.000 0.225 134 D C 0.771 177.217 176.300 0.243 0.000 1.124 134 D CA -0.144 53.957 54.000 0.169 0.000 0.938 134 D CB 0.763 41.690 40.800 0.212 0.000 1.014 134 D HN 0.444 nan 8.370 nan 0.000 0.517 135 L N 2.144 123.471 121.223 0.174 0.000 2.270 135 L HA 0.020 4.363 4.340 0.004 0.000 0.210 135 L C 2.352 179.313 176.870 0.153 0.000 1.104 135 L CA 0.482 55.435 54.840 0.187 0.000 0.804 135 L CB 0.034 42.183 42.059 0.149 0.000 0.937 135 L HN 0.130 nan 8.230 nan 0.000 0.450 136 K N -0.021 120.453 120.400 0.124 0.000 2.148 136 K HA -0.121 4.201 4.320 0.004 0.000 0.204 136 K C 2.035 178.698 176.600 0.105 0.000 1.050 136 K CA 1.840 58.185 56.287 0.097 0.000 0.942 136 K CB -0.157 32.387 32.500 0.073 0.000 0.724 136 K HN 0.419 nan 8.250 nan 0.000 0.446 137 T N -3.059 111.575 114.554 0.134 0.000 3.088 137 T HA 0.111 4.463 4.350 0.004 0.000 0.259 137 T C 1.419 176.225 174.700 0.176 0.000 1.122 137 T CA 0.607 62.794 62.100 0.144 0.000 1.095 137 T CB 0.246 69.207 68.868 0.154 0.000 0.930 137 T HN 0.338 nan 8.240 nan 0.000 0.508 138 G N 0.521 109.432 108.800 0.185 0.000 2.162 138 G HA2 -0.295 3.668 3.960 0.004 0.000 0.260 138 G HA3 -0.295 3.668 3.960 0.004 0.000 0.260 138 G C 0.684 175.713 174.900 0.216 0.000 0.976 138 G CA 0.289 45.486 45.100 0.163 0.000 0.655 138 G HN 0.571 nan 8.290 nan 0.000 0.533 139 W N -0.477 120.887 121.300 0.106 0.000 2.338 139 W HA 0.196 4.858 4.660 0.004 0.000 0.304 139 W C 0.412 177.012 176.519 0.135 0.000 1.212 139 W CA 1.216 58.635 57.345 0.123 0.000 1.264 139 W CB 0.017 29.555 29.460 0.130 0.000 1.142 139 W HN 0.224 nan 8.180 nan 0.000 0.512 140 F N 0.803 120.775 119.950 0.037 0.000 2.508 140 F HA 0.360 4.889 4.527 0.004 0.000 0.325 140 F C -0.331 175.437 175.800 -0.053 0.000 1.090 140 F CA -0.356 57.590 58.000 -0.089 0.000 0.945 140 F CB 1.781 40.786 39.000 0.008 0.000 1.156 140 F HN -0.496 nan 8.300 nan 0.000 0.463 141 T N 6.184 120.626 114.554 -0.187 0.000 2.841 141 T HA 0.571 4.924 4.350 0.004 0.000 0.285 141 T C -1.574 173.110 174.700 -0.026 0.000 0.991 141 T CA -0.457 61.613 62.100 -0.049 0.000 0.966 141 T CB 1.373 70.147 68.868 -0.157 0.000 0.962 141 T HN 0.345 nan 8.240 nan 0.000 0.438 142 L N 3.872 125.127 121.223 0.053 0.000 2.346 142 L HA 0.707 5.049 4.340 0.004 0.000 0.274 142 L C -1.242 175.478 176.870 -0.251 0.000 1.007 142 L CA -0.818 53.973 54.840 -0.081 0.000 0.818 142 L CB 1.511 43.511 42.059 -0.099 0.000 1.284 142 L HN 0.591 nan 8.230 nan 0.000 0.424 143 L N 3.980 124.991 121.223 -0.353 0.000 2.354 143 L HA 0.558 4.901 4.340 0.004 0.000 0.269 143 L C -1.414 175.281 176.870 -0.293 0.000 1.005 143 L CA -0.803 53.893 54.840 -0.239 0.000 0.819 143 L CB 1.969 43.982 42.059 -0.077 0.000 1.311 143 L HN 0.436 nan 8.230 nan 0.000 0.423 144 Y N 0.116 120.414 120.300 -0.002 0.000 2.536 144 Y HA 0.546 5.099 4.550 0.004 0.000 0.347 144 Y C -0.332 175.531 175.900 -0.063 0.000 1.000 144 Y CA -0.737 57.368 58.100 0.008 0.000 1.051 144 Y CB 2.317 40.759 38.460 -0.029 0.000 1.259 144 Y HN 0.471 nan 8.280 nan 0.000 0.468 145 E N 1.776 122.007 120.200 0.050 0.000 2.293 145 E HA 0.618 4.971 4.350 0.004 0.000 0.270 145 E C -1.671 174.844 176.600 -0.143 0.000 0.879 145 E CA -0.602 55.754 56.400 -0.074 0.000 0.756 145 E CB 1.861 31.377 29.700 -0.308 0.000 1.208 145 E HN 0.566 nan 8.360 nan 0.000 0.428 146 I N 3.411 123.915 120.570 -0.111 0.000 2.460 146 I HA 0.466 4.638 4.170 0.004 0.000 0.298 146 I C -0.267 175.879 176.117 0.049 0.000 0.989 146 I CA -0.638 60.621 61.300 -0.069 0.000 1.173 146 I CB 1.528 39.424 38.000 -0.174 0.000 1.338 146 I HN 0.448 nan 8.210 nan 0.000 0.456 147 R N 6.919 127.367 120.500 -0.087 0.000 2.750 147 R HA 0.929 5.271 4.340 0.004 0.000 0.281 147 R C -1.652 174.662 176.300 0.023 0.000 0.972 147 R CA -0.889 55.100 56.100 -0.186 0.000 0.912 147 R CB 2.030 31.890 30.300 -0.733 0.000 1.187 147 R HN 0.674 nan 8.270 nan 0.000 0.464 148 L N -1.055 120.345 121.223 0.295 0.000 2.506 148 L HA 0.739 5.081 4.340 0.004 0.000 0.257 148 L C -1.664 175.375 176.870 0.282 0.000 0.964 148 L CA -0.982 54.064 54.840 0.342 0.000 0.836 148 L CB 2.715 44.895 42.059 0.202 0.000 1.384 148 L HN 0.886 nan 8.230 nan 0.000 0.410 149 K N 2.473 122.914 120.400 0.067 0.000 2.578 149 K HA 0.604 4.927 4.320 0.004 0.000 0.269 149 K C -2.964 173.433 176.600 -0.337 0.000 0.941 149 K CA -1.328 54.787 56.287 -0.286 0.000 0.847 149 K CB 2.927 34.752 32.500 -1.125 0.000 1.397 149 K HN 0.482 nan 8.250 nan 0.000 0.422 150 P HA 0.053 nan 4.420 nan 0.000 0.274 150 P C -1.068 176.025 177.300 -0.345 0.000 1.237 150 P CA -0.299 62.511 63.100 -0.483 0.000 0.793 150 P CB 0.587 31.977 31.700 -0.517 0.000 0.977 151 E N 1.481 121.542 120.200 -0.233 0.000 2.452 151 E HA -0.100 4.253 4.350 0.004 0.000 0.261 151 E C 0.175 176.665 176.600 -0.183 0.000 0.987 151 E CA 0.254 56.548 56.400 -0.176 0.000 0.926 151 E CB -0.101 29.542 29.700 -0.095 0.000 0.934 151 E HN 0.344 nan 8.360 nan 0.000 0.452 152 K N -0.057 120.240 120.400 -0.170 0.000 3.587 152 K HA -0.238 4.085 4.320 0.004 0.000 0.294 152 K C -0.169 176.332 176.600 -0.166 0.000 1.279 152 K CA 0.629 56.830 56.287 -0.144 0.000 1.004 152 K CB -1.829 30.605 32.500 -0.111 0.000 1.276 152 K HN 0.557 nan 8.250 nan 0.000 0.459 153 A N 0.858 123.545 122.820 -0.222 0.000 2.445 153 A HA 0.512 4.834 4.320 0.004 0.000 0.242 153 A C 1.475 178.929 177.584 -0.217 0.000 1.075 153 A CA 0.732 52.643 52.037 -0.211 0.000 0.777 153 A CB 0.506 19.360 19.000 -0.245 0.000 1.013 153 A HN 0.413 nan 8.150 nan 0.000 0.493 154 A N 1.596 124.329 122.820 -0.146 0.000 2.021 154 A HA 0.177 4.499 4.320 0.004 0.000 0.216 154 A C 0.726 178.240 177.584 -0.117 0.000 1.163 154 A CA 0.888 52.858 52.037 -0.111 0.000 0.676 154 A CB -0.103 18.861 19.000 -0.061 0.000 0.818 154 A HN 0.837 nan 8.150 nan 0.000 0.453 155 E N -1.727 118.392 120.200 -0.134 0.000 2.256 155 E HA 0.369 4.721 4.350 0.004 0.000 0.267 155 E C -1.600 174.896 176.600 -0.173 0.000 0.892 155 E CA -0.923 55.430 56.400 -0.078 0.000 0.775 155 E CB 0.938 30.640 29.700 0.003 0.000 1.207 155 E HN 0.444 nan 8.360 nan 0.000 0.420 156 W N 1.546 122.802 121.300 -0.073 0.000 2.202 156 W HA 0.139 4.802 4.660 0.004 0.000 0.332 156 W C 0.473 176.949 176.519 -0.072 0.000 1.263 156 W CA -0.105 57.182 57.345 -0.098 0.000 1.223 156 W CB 0.443 29.794 29.460 -0.181 0.000 1.128 156 W HN 0.330 nan 8.180 nan 0.000 0.573 157 E N 2.566 122.867 120.200 0.169 0.000 2.227 157 E HA 0.395 4.747 4.350 0.004 0.000 0.282 157 E C -0.788 175.812 176.600 0.000 0.000 1.015 157 E CA -0.676 55.758 56.400 0.056 0.000 0.823 157 E CB 1.187 30.926 29.700 0.065 0.000 1.081 157 E HN 0.216 nan 8.360 nan 0.000 0.396 158 I N 2.993 123.482 120.570 -0.136 0.000 2.441 158 I HA 0.215 4.387 4.170 0.004 0.000 0.295 158 I C -0.311 175.614 176.117 -0.321 0.000 0.994 158 I CA -0.563 60.666 61.300 -0.118 0.000 1.144 158 I CB 1.078 39.060 38.000 -0.030 0.000 1.314 158 I HN 0.385 nan 8.210 nan 0.000 0.445 159 H N 6.063 125.125 119.070 -0.012 0.000 2.727 159 H HA 0.251 4.810 4.556 0.004 0.000 0.330 159 H C -1.119 174.137 175.328 -0.120 0.000 0.986 159 H CA -0.626 55.370 56.048 -0.088 0.000 1.251 159 H CB 1.933 31.520 29.762 -0.290 0.000 1.493 159 H HN 0.465 nan 8.280 nan 0.000 0.515 160 F N 2.329 122.270 119.950 -0.015 0.000 2.504 160 F HA 0.288 4.817 4.527 0.004 0.000 0.369 160 F C 0.698 176.505 175.800 0.012 0.000 1.082 160 F CA -0.195 57.825 58.000 0.033 0.000 1.216 160 F CB 0.698 39.765 39.000 0.111 0.000 1.108 160 F HN 0.629 nan 8.300 nan 0.000 0.554 161 A N 4.927 127.465 122.820 -0.471 0.000 2.390 161 A HA 0.479 4.802 4.320 0.004 0.000 0.232 161 A C 1.380 178.812 177.584 -0.254 0.000 1.233 161 A CA 0.449 52.364 52.037 -0.204 0.000 0.907 161 A CB -1.032 18.010 19.000 0.069 0.000 0.967 161 A HN 1.400 nan 8.150 nan 0.000 0.512 162 G N 0.551 108.729 108.800 -1.036 0.000 2.611 162 G HA2 -0.381 3.581 3.960 0.004 0.000 0.301 162 G HA3 -0.381 3.581 3.960 0.004 0.000 0.301 162 G C 0.513 175.357 174.900 -0.094 0.000 1.233 162 G CA 0.623 45.377 45.100 -0.576 0.000 0.993 162 G HN 0.575 nan 8.290 nan 0.000 0.553 163 Q N 0.725 120.568 119.800 0.072 0.000 2.280 163 Q HA 0.185 4.528 4.340 0.004 0.000 0.201 163 Q C 0.978 177.133 176.000 0.258 0.000 0.890 163 Q CA 0.073 55.992 55.803 0.193 0.000 0.947 163 Q CB 0.410 29.218 28.738 0.116 0.000 1.081 163 Q HN 0.678 nan 8.270 nan 0.000 0.502 164 Q N 1.088 121.002 119.800 0.191 0.000 2.394 164 Q HA 0.064 4.406 4.340 0.004 0.000 0.248 164 Q C 0.599 176.505 176.000 -0.155 0.000 0.992 164 Q CA 0.574 56.399 55.803 0.038 0.000 0.888 164 Q CB 0.629 29.399 28.738 0.052 0.000 1.257 164 Q HN 0.133 nan 8.270 nan 0.000 0.462 165 T N -2.181 112.053 114.554 -0.532 0.000 3.248 165 T HA 0.197 4.550 4.350 0.004 0.000 0.271 165 T C -0.269 173.377 174.700 -1.757 0.000 1.005 165 T CA -0.477 60.813 62.100 -1.350 0.000 0.902 165 T CB -0.186 68.164 68.868 -0.863 0.000 1.102 165 T HN 0.691 nan 8.240 nan 0.000 0.548 166 E N -0.192 119.250 120.200 -1.263 0.000 2.407 166 E HA 0.663 5.015 4.350 0.004 0.000 0.279 166 E C -2.001 174.345 176.600 -0.423 0.000 1.012 166 E CA -1.127 54.638 56.400 -1.058 0.000 0.800 166 E CB 1.511 30.628 29.700 -0.971 0.000 1.276 166 E HN 0.117 nan 8.360 nan 0.000 0.452 167 F N 0.272 119.962 119.950 -0.434 0.000 2.719 167 F HA 0.493 5.023 4.527 0.004 0.000 0.309 167 F C -1.720 174.141 175.800 0.101 0.000 1.138 167 F CA -0.582 57.395 58.000 -0.038 0.000 0.943 167 F CB 2.055 41.141 39.000 0.142 0.000 1.304 167 F HN 0.435 nan 8.300 nan 0.000 0.445 168 K N 5.139 125.361 120.400 -0.297 0.000 2.345 168 K HA 0.663 4.986 4.320 0.004 0.000 0.255 168 K C -1.430 175.110 176.600 -0.100 0.000 0.934 168 K CA -0.664 55.602 56.287 -0.037 0.000 0.801 168 K CB 2.517 34.827 32.500 -0.317 0.000 1.137 168 K HN 0.469 nan 8.250 nan 0.000 0.424 169 I N 4.235 124.881 120.570 0.128 0.000 2.406 169 I HA 0.138 4.311 4.170 0.004 0.000 0.290 169 I C 0.470 176.664 176.117 0.129 0.000 0.999 169 I CA -0.615 60.712 61.300 0.045 0.000 1.124 169 I CB 1.499 39.484 38.000 -0.024 0.000 1.289 169 I HN 0.467 nan 8.210 nan 0.000 0.441 170 L N 3.045 124.329 121.223 0.101 0.000 2.286 170 L HA 0.161 4.503 4.340 0.004 0.000 0.203 170 L C 1.590 178.583 176.870 0.205 0.000 1.068 170 L CA 1.180 56.123 54.840 0.173 0.000 0.811 170 L CB -0.598 41.520 42.059 0.099 0.000 0.989 170 L HN 0.463 nan 8.230 nan 0.000 0.467 171 S N 1.043 116.812 115.700 0.116 0.000 2.994 171 S HA 0.301 4.773 4.470 0.004 0.000 0.247 171 S C 0.590 175.174 174.600 -0.027 0.000 1.323 171 S CA -0.204 58.047 58.200 0.085 0.000 1.246 171 S CB -0.813 62.426 63.200 0.065 0.000 0.994 171 S HN 0.078 nan 8.310 nan 0.000 0.484 172 L N 1.045 122.256 121.223 -0.021 0.000 2.456 172 L HA 0.348 4.690 4.340 0.004 0.000 0.257 172 L C 0.297 177.092 176.870 -0.126 0.000 1.162 172 L CA -0.647 54.049 54.840 -0.239 0.000 0.808 172 L CB 0.296 42.046 42.059 -0.515 0.000 1.136 172 L HN 0.363 nan 8.230 nan 0.000 0.466 173 H N 0.842 120.012 119.070 0.168 0.000 2.668 173 H HA 0.194 4.752 4.556 0.004 0.000 0.303 173 H C -2.165 173.204 175.328 0.067 0.000 1.074 173 H CA -1.667 54.460 56.048 0.133 0.000 1.406 173 H CB 0.579 30.414 29.762 0.121 0.000 1.442 173 H HN 0.330 nan 8.280 nan 0.000 0.482 174 P HA -0.029 nan 4.420 nan 0.000 0.267 174 P C 1.073 178.434 177.300 0.103 0.000 1.200 174 P CA 0.870 64.057 63.100 0.144 0.000 0.772 174 P CB 0.746 32.570 31.700 0.207 0.000 0.855 175 G N 0.518 109.359 108.800 0.068 0.000 2.257 175 G HA2 -0.290 3.672 3.960 0.004 0.000 0.267 175 G HA3 -0.290 3.672 3.960 0.004 0.000 0.267 175 G C 0.362 175.281 174.900 0.031 0.000 0.984 175 G CA 0.330 45.459 45.100 0.048 0.000 0.626 175 G HN 0.658 nan 8.290 nan 0.000 0.540 176 Q N 0.732 120.561 119.800 0.050 0.000 2.259 176 Q HA 0.626 4.968 4.340 0.004 0.000 0.246 176 Q C 0.254 176.261 176.000 0.011 0.000 0.920 176 Q CA -0.304 55.489 55.803 -0.018 0.000 0.895 176 Q CB 0.731 29.433 28.738 -0.060 0.000 1.220 176 Q HN 0.420 nan 8.270 nan 0.000 0.439 177 K N 2.823 123.186 120.400 -0.061 0.000 2.183 177 K HA 0.284 4.607 4.320 0.004 0.000 0.274 177 K C -1.386 175.164 176.600 -0.083 0.000 1.009 177 K CA -0.404 55.897 56.287 0.024 0.000 0.888 177 K CB 0.517 33.037 32.500 0.033 0.000 1.078 177 K HN 0.595 nan 8.250 nan 0.000 0.459 178 Y N 2.926 123.252 120.300 0.044 0.000 2.429 178 Y HA 0.350 4.902 4.550 0.004 0.000 0.342 178 Y C -0.502 175.403 175.900 0.008 0.000 1.004 178 Y CA -0.942 57.162 58.100 0.007 0.000 1.075 178 Y CB 1.539 39.990 38.460 -0.016 0.000 1.214 178 Y HN 0.422 nan 8.280 nan 0.000 0.455 179 L N 3.315 124.586 121.223 0.080 0.000 2.289 179 L HA 0.578 4.920 4.340 0.004 0.000 0.285 179 L C -0.739 176.123 176.870 -0.014 0.000 1.049 179 L CA -0.292 54.462 54.840 -0.144 0.000 0.804 179 L CB 1.165 43.188 42.059 -0.061 0.000 1.195 179 L HN 0.356 nan 8.230 nan 0.000 0.428 180 V N 3.755 123.586 119.914 -0.139 0.000 2.540 180 V HA 0.569 4.692 4.120 0.004 0.000 0.302 180 V C -0.309 175.709 176.094 -0.126 0.000 1.035 180 V CA -0.684 61.585 62.300 -0.052 0.000 0.873 180 V CB 1.770 33.573 31.823 -0.033 0.000 0.992 180 V HN 0.759 nan 8.190 nan 0.000 0.428 181 Q N 1.877 121.584 119.800 -0.156 0.000 2.484 181 Q HA 0.823 5.165 4.340 0.004 0.000 0.285 181 Q C -1.642 174.347 176.000 -0.018 0.000 1.097 181 Q CA -0.775 54.945 55.803 -0.138 0.000 0.802 181 Q CB 3.269 31.825 28.738 -0.304 0.000 1.444 181 Q HN 0.519 nan 8.270 nan 0.000 0.429 182 V N 1.014 120.971 119.914 0.071 0.000 2.925 182 V HA 0.772 4.895 4.120 0.004 0.000 0.311 182 V C -1.654 174.413 176.094 -0.044 0.000 1.104 182 V CA -0.445 61.805 62.300 -0.082 0.000 0.954 182 V CB 2.097 33.574 31.823 -0.576 0.000 1.022 182 V HN 0.843 nan 8.190 nan 0.000 0.427 183 R N 4.375 124.704 120.500 -0.285 0.000 2.836 183 R HA 0.947 5.289 4.340 0.004 0.000 0.269 183 R C -1.135 175.131 176.300 -0.057 0.000 1.010 183 R CA -0.541 55.333 56.100 -0.376 0.000 0.930 183 R CB 1.534 31.203 30.300 -1.052 0.000 1.218 183 R HN 0.922 nan 8.270 nan 0.000 0.473 184 C N -0.401 118.947 119.300 0.081 0.000 2.898 184 C HA 0.834 5.297 4.460 0.004 0.000 0.304 184 C C -1.028 173.990 174.990 0.048 0.000 1.237 184 C CA -1.002 58.053 59.018 0.063 0.000 1.529 184 C CB 1.682 29.283 27.740 -0.231 0.000 2.021 184 C HN 1.103 nan 8.230 nan 0.000 0.474 185 K N 0.871 121.093 120.400 -0.296 0.000 2.395 185 K HA 0.893 5.216 4.320 0.004 0.000 0.247 185 K C -3.221 173.183 176.600 -0.327 0.000 0.973 185 K CA -1.506 54.490 56.287 -0.484 0.000 0.828 185 K CB 1.750 33.498 32.500 -1.253 0.000 1.272 185 K HN 0.412 nan 8.250 nan 0.000 0.439 186 P HA -0.016 nan 4.420 nan 0.000 0.272 186 P C -0.186 176.852 177.300 -0.437 0.000 1.240 186 P CA -0.189 62.729 63.100 -0.302 0.000 0.791 186 P CB 0.455 31.901 31.700 -0.423 0.000 0.978 187 D N -0.200 119.908 120.400 -0.487 0.000 2.157 187 D HA -0.232 4.410 4.640 0.004 0.000 0.191 187 D C 0.063 175.857 176.300 -0.843 0.000 1.004 187 D CA 2.149 55.785 54.000 -0.607 0.000 0.854 187 D CB -1.020 39.416 40.800 -0.607 0.000 0.936 187 D HN 0.478 nan 8.370 nan 0.000 0.446 188 H N -0.262 118.624 119.070 -0.306 0.000 2.800 188 H HA 0.657 5.216 4.556 0.004 0.000 0.322 188 H C 0.915 176.062 175.328 -0.301 0.000 0.979 188 H CA -0.047 55.839 56.048 -0.269 0.000 1.277 188 H CB 1.508 31.159 29.762 -0.186 0.000 1.484 188 H HN 0.442 nan 8.280 nan 0.000 0.512 189 G N 1.725 110.354 108.800 -0.286 0.000 2.373 189 G HA2 -0.002 3.961 3.960 0.004 0.000 0.250 189 G HA3 -0.002 3.961 3.960 0.004 0.000 0.250 189 G C -2.082 172.536 174.900 -0.471 0.000 1.304 189 G CA -0.904 43.980 45.100 -0.359 0.000 0.948 189 G HN 0.302 nan 8.290 nan 0.000 0.474 190 Y N -0.334 119.878 120.300 -0.147 0.000 2.387 190 Y HA 0.617 5.170 4.550 0.004 0.000 0.330 190 Y C 0.275 176.082 175.900 -0.156 0.000 1.133 190 Y CA -0.406 57.618 58.100 -0.126 0.000 1.152 190 Y CB 1.232 39.680 38.460 -0.019 0.000 1.215 190 Y HN 0.575 nan 8.280 nan 0.000 0.466 191 W N 2.323 123.656 121.300 0.054 0.000 2.181 191 W HA 0.273 4.936 4.660 0.004 0.000 0.335 191 W C 0.682 177.138 176.519 -0.106 0.000 1.310 191 W CA -0.253 57.035 57.345 -0.095 0.000 1.226 191 W CB 0.638 29.982 29.460 -0.194 0.000 1.155 191 W HN 0.590 nan 8.180 nan 0.000 0.565 192 S N 2.754 118.539 115.700 0.142 0.000 2.587 192 S HA 0.494 4.966 4.470 0.004 0.000 0.260 192 S C 0.344 174.887 174.600 -0.096 0.000 1.353 192 S CA -0.606 57.604 58.200 0.017 0.000 0.995 192 S CB 0.594 63.791 63.200 -0.007 0.000 0.912 192 S HN 0.705 nan 8.310 nan 0.000 0.568 193 A N 0.585 123.356 122.820 -0.082 0.000 2.466 193 A HA 0.329 4.651 4.320 0.004 0.000 0.238 193 A C -0.046 177.446 177.584 -0.154 0.000 1.074 193 A CA -0.559 51.417 52.037 -0.103 0.000 0.774 193 A CB -0.503 18.483 19.000 -0.024 0.000 1.015 193 A HN 0.792 nan 8.150 nan 0.000 0.498 194 W N 1.382 122.608 121.300 -0.124 0.000 2.193 194 W HA 0.316 4.979 4.660 0.004 0.000 0.338 194 W C 1.299 177.742 176.519 -0.126 0.000 1.310 194 W CA 0.711 57.952 57.345 -0.173 0.000 1.243 194 W CB 0.477 29.782 29.460 -0.259 0.000 1.165 194 W HN 0.873 nan 8.180 nan 0.000 0.566 195 S N 3.128 118.914 115.700 0.143 0.000 2.596 195 S HA 0.350 4.822 4.470 0.004 0.000 0.260 195 S C -2.256 172.373 174.600 0.049 0.000 1.336 195 S CA -1.386 56.852 58.200 0.065 0.000 0.993 195 S CB 0.348 63.566 63.200 0.030 0.000 0.923 195 S HN 0.173 nan 8.310 nan 0.000 0.567 196 P HA 0.264 nan 4.420 nan 0.000 0.267 196 P C -0.583 176.703 177.300 -0.023 0.000 1.200 196 P CA -0.055 63.057 63.100 0.019 0.000 0.772 196 P CB 0.085 31.808 31.700 0.038 0.000 0.855 197 A N 2.480 125.261 122.820 -0.066 0.000 2.407 197 A HA 0.515 4.838 4.320 0.004 0.000 0.248 197 A C 0.567 177.996 177.584 -0.258 0.000 1.082 197 A CA 0.135 52.035 52.037 -0.229 0.000 0.785 197 A CB -0.373 18.406 19.000 -0.369 0.000 1.020 197 A HN 0.616 nan 8.150 nan 0.000 0.489 198 T N -1.041 113.334 114.554 -0.298 0.000 2.940 198 T HA 0.769 5.121 4.350 0.004 0.000 0.288 198 T C -0.620 173.821 174.700 -0.432 0.000 1.033 198 T CA -0.474 61.510 62.100 -0.193 0.000 1.033 198 T CB 0.890 69.741 68.868 -0.029 0.000 1.079 198 T HN 0.308 nan 8.240 nan 0.000 0.496 199 F N 0.535 120.522 119.950 0.062 0.000 2.532 199 F HA 0.793 5.322 4.527 0.004 0.000 0.321 199 F C -0.326 175.514 175.800 0.068 0.000 1.089 199 F CA -1.245 56.794 58.000 0.066 0.000 0.926 199 F CB 2.043 41.070 39.000 0.045 0.000 1.168 199 F HN 0.598 nan 8.300 nan 0.000 0.459 200 I N 2.161 122.878 120.570 0.245 0.000 2.607 200 I HA 0.319 4.492 4.170 0.004 0.000 0.290 200 I C -1.364 174.854 176.117 0.170 0.000 1.129 200 I CA -0.386 61.017 61.300 0.172 0.000 1.042 200 I CB 1.747 39.812 38.000 0.109 0.000 1.242 200 I HN 0.384 nan 8.210 nan 0.000 0.421 201 Q N 6.918 126.789 119.800 0.119 0.000 2.314 201 Q HA 0.392 4.735 4.340 0.004 0.000 0.257 201 Q C -0.711 175.323 176.000 0.056 0.000 0.975 201 Q CA -0.526 55.329 55.803 0.087 0.000 0.933 201 Q CB 1.358 30.133 28.738 0.061 0.000 1.195 201 Q HN 0.453 nan 8.270 nan 0.000 0.426 202 I N 6.169 126.764 120.570 0.042 0.000 2.441 202 I HA 0.201 4.374 4.170 0.004 0.000 0.287 202 I C -1.952 174.158 176.117 -0.011 0.000 1.049 202 I CA -2.533 58.721 61.300 -0.076 0.000 1.381 202 I CB 0.271 38.146 38.000 -0.208 0.000 1.409 202 I HN 0.233 nan 8.210 nan 0.000 0.523 203 P HA 0.239 nan 4.420 nan 0.000 0.274 203 P C 0.819 178.192 177.300 0.122 0.000 1.237 203 P CA -0.356 62.798 63.100 0.089 0.000 0.793 203 P CB 0.602 32.371 31.700 0.114 0.000 0.977 204 S N 0.311 116.069 115.700 0.097 0.000 2.392 204 S HA -0.211 4.261 4.470 0.004 0.000 0.232 204 S C 0.617 175.296 174.600 0.130 0.000 1.041 204 S CA 2.127 60.386 58.200 0.099 0.000 1.026 204 S CB -1.210 62.029 63.200 0.065 0.000 0.845 204 S HN 0.701 nan 8.310 nan 0.000 0.465 205 D N -0.224 120.258 120.400 0.136 0.000 2.690 205 D HA 0.257 4.899 4.640 0.004 0.000 0.236 205 D C 0.026 176.402 176.300 0.127 0.000 1.218 205 D CA -0.297 53.767 54.000 0.106 0.000 0.829 205 D CB -0.324 40.513 40.800 0.061 0.000 1.009 205 D HN 0.209 nan 8.370 nan 0.000 0.482 206 F N 0.000 119.968 119.950 0.029 0.000 2.286 206 F HA 0.000 4.530 4.527 0.004 0.000 0.279 206 F CA 0.000 58.018 58.000 0.029 0.000 1.383 206 F CB 0.000 39.026 39.000 0.044 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574