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 2vvp_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGMRVYLGAD HAGYELKQRI IEHLKQTGHE PIDCGALRYD ADDDYPAFCI DATA SEQUENCE AAATRTVADP GSLGIVLGGS GNGEQIAANK VPGARCALAW SVQTAALARE DATA SEQUENCE HNNAQLIGIG GRMHTVAEAL AIVDAFVTTP WSKAQRHQRR IDILAEYERT DATA SEQUENCE HEAPPVP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 G N 3.806 112.571 108.800 -0.058 0.000 2.313 3 G HA2 0.447 4.409 3.960 0.003 0.000 0.250 3 G HA3 0.447 4.409 3.960 0.003 0.000 0.250 3 G C -0.243 174.722 174.900 0.107 0.000 1.281 3 G CA 0.219 45.269 45.100 -0.082 0.000 0.917 3 G HN 0.328 nan 8.290 nan 0.000 0.501 4 M N 1.621 121.431 119.600 0.351 0.000 2.436 4 M HA 0.396 4.878 4.480 0.003 0.000 0.331 4 M C 0.266 176.601 176.300 0.057 0.000 1.135 4 M CA -1.085 54.294 55.300 0.132 0.000 0.987 4 M CB 2.044 34.650 32.600 0.009 0.000 1.687 4 M HN 0.594 nan 8.290 nan 0.000 0.445 5 R N 1.372 121.862 120.500 -0.018 0.000 2.389 5 R HA 0.557 4.899 4.340 0.003 0.000 0.295 5 R C -1.487 174.725 176.300 -0.146 0.000 1.075 5 R CA -0.163 55.872 56.100 -0.107 0.000 1.005 5 R CB 0.555 30.777 30.300 -0.130 0.000 0.987 5 R HN 0.555 nan 8.270 nan 0.000 0.452 6 V N 6.006 125.796 119.914 -0.206 0.000 2.482 6 V HA 0.257 4.379 4.120 0.003 0.000 0.295 6 V C -1.123 174.846 176.094 -0.207 0.000 1.026 6 V CA -0.849 61.377 62.300 -0.123 0.000 0.856 6 V CB 1.271 33.075 31.823 -0.031 0.000 1.001 6 V HN 0.679 nan 8.190 nan 0.000 0.424 7 Y N 5.175 125.513 120.300 0.064 0.000 2.365 7 Y HA 0.616 5.168 4.550 0.002 0.000 0.340 7 Y C -0.033 175.906 175.900 0.064 0.000 1.016 7 Y CA -0.347 57.790 58.100 0.061 0.000 1.196 7 Y CB 1.124 39.621 38.460 0.061 0.000 1.167 7 Y HN 0.466 nan 8.280 nan 0.000 0.509 8 L N 3.119 124.446 121.223 0.173 0.000 2.334 8 L HA 0.848 5.190 4.340 0.003 0.000 0.276 8 L C 0.348 177.291 176.870 0.122 0.000 1.014 8 L CA -0.344 54.565 54.840 0.115 0.000 0.815 8 L CB 2.020 44.110 42.059 0.053 0.000 1.268 8 L HN 0.742 nan 8.230 nan 0.000 0.428 9 G N 1.059 109.923 108.800 0.107 0.000 2.620 9 G HA2 0.872 4.834 3.960 0.003 0.000 0.301 9 G HA3 0.872 4.834 3.960 0.003 0.000 0.301 9 G C -1.863 173.074 174.900 0.062 0.000 1.347 9 G CA -0.383 44.792 45.100 0.126 0.000 0.971 9 G HN 0.818 nan 8.290 nan 0.000 0.488 10 A N 1.491 124.286 122.820 -0.041 0.000 2.594 10 A HA 0.706 5.028 4.320 0.003 0.000 0.296 10 A C -0.778 176.656 177.584 -0.251 0.000 1.061 10 A CA -0.590 51.401 52.037 -0.076 0.000 0.689 10 A CB 1.621 20.583 19.000 -0.063 0.000 1.280 10 A HN 0.942 nan 8.150 nan 0.000 0.406 11 D N 0.288 120.645 120.400 -0.071 0.000 2.478 11 D HA 0.163 4.806 4.640 0.003 0.000 0.269 11 D C 1.422 177.625 176.300 -0.161 0.000 1.232 11 D CA 0.293 54.236 54.000 -0.096 0.000 1.059 11 D CB -0.083 40.730 40.800 0.020 0.000 1.104 11 D HN 0.730 nan 8.370 nan 0.000 0.566 12 H N -1.238 117.778 119.070 -0.091 0.000 2.390 12 H HA -0.131 4.420 4.556 -0.007 0.000 0.298 12 H C 1.499 176.884 175.328 0.094 0.000 1.106 12 H CA 1.696 57.621 56.048 -0.204 0.000 1.297 12 H CB -0.699 28.721 29.762 -0.570 0.000 1.375 12 H HN 0.450 nan 8.280 nan 0.000 0.509 13 A N 1.030 123.659 122.820 -0.319 0.000 2.066 13 A HA 0.082 4.404 4.320 0.003 0.000 0.218 13 A C 2.600 180.200 177.584 0.026 0.000 1.157 13 A CA 1.070 53.081 52.037 -0.044 0.000 0.670 13 A CB -0.650 18.260 19.000 -0.151 0.000 0.804 13 A HN 0.608 nan 8.150 nan 0.000 0.453 14 G N -2.869 105.930 108.800 -0.001 0.000 3.159 14 G HA2 0.172 4.134 3.960 0.003 0.000 0.232 14 G HA3 0.172 4.134 3.960 0.003 0.000 0.232 14 G C 1.033 175.966 174.900 0.055 0.000 1.116 14 G CA 0.544 45.656 45.100 0.019 0.000 0.767 14 G HN 0.468 nan 8.290 nan 0.000 0.547 15 Y N 1.670 121.979 120.300 0.014 0.000 2.114 15 Y HA -0.111 4.439 4.550 0.000 0.000 0.284 15 Y C 2.565 178.493 175.900 0.047 0.000 1.143 15 Y CA 1.976 60.091 58.100 0.025 0.000 1.135 15 Y CB 0.227 38.750 38.460 0.105 0.000 0.980 15 Y HN 0.153 nan 8.280 nan 0.000 0.499 16 E N 0.185 120.437 120.200 0.087 0.000 2.077 16 E HA -0.207 4.145 4.350 0.003 0.000 0.193 16 E C 2.192 178.735 176.600 -0.096 0.000 0.989 16 E CA 1.281 57.659 56.400 -0.037 0.000 0.800 16 E CB -0.754 28.993 29.700 0.078 0.000 0.746 16 E HN 0.477 nan 8.360 nan 0.000 0.452 17 L N 1.788 122.986 121.223 -0.042 0.000 2.046 17 L HA -0.148 4.194 4.340 0.003 0.000 0.208 17 L C 2.350 179.175 176.870 -0.075 0.000 1.077 17 L CA 1.896 56.711 54.840 -0.042 0.000 0.747 17 L CB -0.536 41.518 42.059 -0.008 0.000 0.896 17 L HN -0.013 nan 8.230 nan 0.000 0.432 18 K N -1.179 119.157 120.400 -0.107 0.000 2.044 18 K HA -0.245 4.077 4.320 0.003 0.000 0.210 18 K C 2.022 178.534 176.600 -0.148 0.000 1.049 18 K CA 1.773 57.988 56.287 -0.120 0.000 0.927 18 K CB -0.078 32.338 32.500 -0.140 0.000 0.713 18 K HN 0.375 nan 8.250 nan 0.000 0.443 19 Q N 0.521 120.171 119.800 -0.250 0.000 2.124 19 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 19 Q C 2.148 178.088 176.000 -0.100 0.000 0.977 19 Q CA 1.486 57.160 55.803 -0.214 0.000 0.850 19 Q CB -0.254 28.296 28.738 -0.313 0.000 0.901 19 Q HN 0.401 nan 8.270 nan 0.000 0.429 20 R N 0.040 120.491 120.500 -0.081 0.000 2.075 20 R HA 0.003 4.345 4.340 0.003 0.000 0.232 20 R C 2.444 178.750 176.300 0.010 0.000 1.126 20 R CA 0.988 57.069 56.100 -0.030 0.000 0.963 20 R CB -0.324 29.955 30.300 -0.036 0.000 0.858 20 R HN 0.233 nan 8.270 nan 0.000 0.435 21 I N 0.643 121.212 120.570 -0.002 0.000 2.226 21 I HA -0.282 3.890 4.170 0.003 0.000 0.245 21 I C 2.247 178.405 176.117 0.068 0.000 1.100 21 I CA 1.310 62.637 61.300 0.046 0.000 1.374 21 I CB -0.248 37.761 38.000 0.016 0.000 1.057 21 I HN 0.127 nan 8.210 nan 0.000 0.413 22 I N 0.594 121.173 120.570 0.016 0.000 2.151 22 I HA -0.323 3.849 4.170 0.003 0.000 0.243 22 I C 2.653 178.784 176.117 0.024 0.000 1.080 22 I CA 1.534 62.840 61.300 0.010 0.000 1.339 22 I CB -0.325 37.663 38.000 -0.020 0.000 1.039 22 I HN 0.241 nan 8.210 nan 0.000 0.409 23 E N 0.474 120.690 120.200 0.027 0.000 2.077 23 E HA -0.297 4.055 4.350 0.003 0.000 0.193 23 E C 2.073 178.710 176.600 0.062 0.000 0.989 23 E CA 1.692 58.112 56.400 0.033 0.000 0.800 23 E CB -0.274 29.442 29.700 0.028 0.000 0.746 23 E HN 0.512 nan 8.360 nan 0.000 0.452 24 H N -0.174 118.897 119.070 0.002 0.000 2.319 24 H HA -0.038 4.521 4.556 0.005 0.000 0.299 24 H C 1.981 177.335 175.328 0.043 0.000 1.092 24 H CA 2.091 58.148 56.048 0.016 0.000 1.302 24 H CB -0.317 29.451 29.762 0.010 0.000 1.373 24 H HN 0.191 nan 8.280 nan 0.000 0.497 25 L N 0.105 121.337 121.223 0.015 0.000 2.046 25 L HA -0.190 4.152 4.340 0.003 0.000 0.208 25 L C 2.566 179.440 176.870 0.007 0.000 1.077 25 L CA 1.638 56.489 54.840 0.019 0.000 0.747 25 L CB -0.356 41.736 42.059 0.056 0.000 0.896 25 L HN 0.293 nan 8.230 nan 0.000 0.432 26 K N -0.205 120.189 120.400 -0.011 0.000 2.032 26 K HA -0.240 4.082 4.320 0.003 0.000 0.209 26 K C 2.125 178.688 176.600 -0.062 0.000 1.048 26 K CA 1.591 57.861 56.287 -0.028 0.000 0.927 26 K CB -0.199 32.291 32.500 -0.018 0.000 0.712 26 K HN 0.386 nan 8.250 nan 0.000 0.441 27 Q N -0.177 119.577 119.800 -0.077 0.000 2.226 27 Q HA -0.099 4.243 4.340 0.003 0.000 0.204 27 Q C 1.446 177.365 176.000 -0.135 0.000 0.975 27 Q CA 1.677 57.425 55.803 -0.091 0.000 0.866 27 Q CB 0.051 28.748 28.738 -0.067 0.000 0.915 27 Q HN 0.429 nan 8.270 nan 0.000 0.440 28 T N -4.209 110.232 114.554 -0.188 0.000 3.145 28 T HA 0.410 4.762 4.350 0.003 0.000 0.255 28 T C 1.064 175.598 174.700 -0.277 0.000 1.039 28 T CA 0.192 62.177 62.100 -0.191 0.000 0.928 28 T CB 0.835 69.572 68.868 -0.217 0.000 1.029 28 T HN 0.359 nan 8.240 nan 0.000 0.554 29 G N 1.365 110.012 108.800 -0.255 0.000 2.141 29 G HA2 -0.193 3.769 3.960 0.003 0.000 0.242 29 G HA3 -0.193 3.769 3.960 0.003 0.000 0.242 29 G C -0.058 174.588 174.900 -0.423 0.000 0.982 29 G CA -0.130 44.778 45.100 -0.321 0.000 0.662 29 G HN 0.691 nan 8.290 nan 0.000 0.527 30 H N -0.111 118.911 119.070 -0.080 0.000 2.570 30 H HA 0.586 5.145 4.556 0.004 0.000 0.342 30 H C -0.190 175.096 175.328 -0.071 0.000 1.245 30 H CA -0.361 55.644 56.048 -0.073 0.000 1.318 30 H CB 1.355 31.075 29.762 -0.071 0.000 1.694 30 H HN 0.274 nan 8.280 nan 0.000 0.592 31 E N 2.572 122.807 120.200 0.058 0.000 2.376 31 E HA 0.219 4.571 4.350 0.003 0.000 0.236 31 E C -2.621 173.940 176.600 -0.066 0.000 0.962 31 E CA -2.033 54.354 56.400 -0.021 0.000 0.768 31 E CB 0.885 30.557 29.700 -0.046 0.000 1.236 31 E HN 0.315 nan 8.360 nan 0.000 0.431 32 P HA 0.194 nan 4.420 nan 0.000 0.276 32 P C -0.412 176.836 177.300 -0.086 0.000 1.230 32 P CA -0.037 63.025 63.100 -0.064 0.000 0.776 32 P CB 1.144 32.833 31.700 -0.019 0.000 0.888 33 I N 2.459 122.954 120.570 -0.126 0.000 2.418 33 I HA 0.226 4.399 4.170 0.003 0.000 0.287 33 I C 0.128 176.269 176.117 0.041 0.000 1.008 33 I CA -0.623 60.636 61.300 -0.069 0.000 1.104 33 I CB 1.781 39.670 38.000 -0.184 0.000 1.264 33 I HN 0.178 nan 8.210 nan 0.000 0.438 34 D N 5.383 125.820 120.400 0.062 0.000 2.339 34 D HA 0.199 4.841 4.640 0.003 0.000 0.241 34 D C 0.385 176.761 176.300 0.128 0.000 1.183 34 D CA -0.290 53.757 54.000 0.079 0.000 0.859 34 D CB 1.253 42.083 40.800 0.050 0.000 1.067 34 D HN 0.539 nan 8.370 nan 0.000 0.484 35 C N 3.198 122.595 119.300 0.161 0.000 2.697 35 C HA 0.577 5.039 4.460 0.003 0.000 0.267 35 C C 1.166 176.302 174.990 0.244 0.000 1.278 35 C CA 0.313 59.450 59.018 0.198 0.000 1.708 35 C CB -1.361 26.509 27.740 0.215 0.000 1.860 35 C HN 0.849 nan 8.230 nan 0.000 0.589 36 G N 0.291 109.185 108.800 0.156 0.000 2.619 36 G HA2 0.366 4.328 3.960 0.003 0.000 0.686 36 G HA3 0.366 4.328 3.960 0.003 0.000 0.686 36 G C -0.475 174.196 174.900 -0.381 0.000 1.256 36 G CA -0.521 44.618 45.100 0.064 0.000 0.826 36 G HN 0.780 nan 8.290 nan 0.000 0.619 37 A N -0.266 122.006 122.820 -0.914 0.000 2.407 37 A HA 0.658 4.980 4.320 0.003 0.000 0.248 37 A C 1.510 179.103 177.584 0.015 0.000 1.082 37 A CA 0.361 52.047 52.037 -0.583 0.000 0.785 37 A CB 0.351 18.975 19.000 -0.626 0.000 1.020 37 A HN 1.351 nan 8.150 nan 0.000 0.489 38 L N 0.572 121.847 121.223 0.088 0.000 2.567 38 L HA 0.180 4.522 4.340 0.003 0.000 0.225 38 L C 1.023 178.000 176.870 0.179 0.000 1.119 38 L CA 0.377 55.321 54.840 0.173 0.000 0.871 38 L CB -0.477 41.657 42.059 0.125 0.000 1.036 38 L HN 0.918 nan 8.230 nan 0.000 0.459 39 R N -2.671 117.806 120.500 -0.038 0.000 2.752 39 R HA 0.262 4.604 4.340 0.003 0.000 0.271 39 R C -1.303 174.542 176.300 -0.759 0.000 1.026 39 R CA -0.871 55.042 56.100 -0.312 0.000 0.901 39 R CB 0.660 30.899 30.300 -0.101 0.000 1.243 39 R HN -0.194 nan 8.270 nan 0.000 0.463 40 Y N 1.627 121.367 120.300 -0.934 0.000 2.480 40 Y HA 0.225 4.772 4.550 -0.005 0.000 0.341 40 Y C -0.753 174.986 175.900 -0.270 0.000 1.031 40 Y CA 0.452 58.165 58.100 -0.644 0.000 1.295 40 Y CB 0.819 39.035 38.460 -0.408 0.000 1.162 40 Y HN 0.654 nan 8.280 nan 0.000 0.523 41 D N 5.189 125.208 120.400 -0.636 0.000 2.421 41 D HA 0.289 4.931 4.640 0.003 0.000 0.254 41 D C 0.482 176.410 176.300 -0.620 0.000 1.238 41 D CA -0.001 53.750 54.000 -0.415 0.000 0.919 41 D CB 1.366 42.057 40.800 -0.182 0.000 1.152 41 D HN 0.706 nan 8.370 nan 0.000 0.552 42 A N 3.448 125.877 122.820 -0.651 0.000 2.084 42 A HA -0.170 4.152 4.320 0.003 0.000 0.221 42 A C 1.264 178.346 177.584 -0.837 0.000 1.161 42 A CA 1.346 52.951 52.037 -0.720 0.000 0.653 42 A CB 0.011 18.893 19.000 -0.196 0.000 0.802 42 A HN 0.542 nan 8.150 nan 0.000 0.457 43 D N -0.110 120.028 120.400 -0.436 0.000 2.369 43 D HA 0.053 4.695 4.640 0.003 0.000 0.211 43 D C -0.069 176.182 176.300 -0.082 0.000 1.077 43 D CA 0.237 54.092 54.000 -0.242 0.000 0.842 43 D CB -0.072 40.655 40.800 -0.122 0.000 0.947 43 D HN 0.679 nan 8.370 nan 0.000 0.509 44 D N 0.377 120.779 120.400 0.003 0.000 2.371 44 D HA 0.095 4.737 4.640 0.003 0.000 0.242 44 D C -0.169 176.298 176.300 0.278 0.000 1.218 44 D CA -0.081 54.023 54.000 0.174 0.000 0.945 44 D CB 0.841 41.784 40.800 0.238 0.000 1.137 44 D HN -0.295 nan 8.370 nan 0.000 0.464 45 D N -0.227 120.288 120.400 0.191 0.000 2.425 45 D HA 0.080 4.722 4.640 0.003 0.000 0.240 45 D C 0.523 176.851 176.300 0.046 0.000 1.080 45 D CA -0.493 53.536 54.000 0.048 0.000 0.836 45 D CB 0.841 41.579 40.800 -0.103 0.000 1.125 45 D HN 0.541 nan 8.370 nan 0.000 0.525 46 Y N 2.059 122.448 120.300 0.148 0.000 2.256 46 Y HA 0.002 4.554 4.550 0.003 0.000 0.288 46 Y C -1.135 174.833 175.900 0.114 0.000 1.155 46 Y CA 0.725 58.945 58.100 0.199 0.000 1.203 46 Y CB -1.933 36.585 38.460 0.096 0.000 0.980 46 Y HN 0.258 nan 8.280 nan 0.000 0.530 47 P HA -0.232 nan 4.420 nan 0.000 0.215 47 P C 1.831 179.064 177.300 -0.111 0.000 1.157 47 P CA 2.738 65.730 63.100 -0.180 0.000 0.874 47 P CB -0.219 31.295 31.700 -0.310 0.000 0.790 48 A N -1.264 121.396 122.820 -0.268 0.000 1.908 48 A HA -0.214 4.108 4.320 0.003 0.000 0.218 48 A C 2.028 179.462 177.584 -0.251 0.000 1.181 48 A CA 1.710 53.549 52.037 -0.330 0.000 0.627 48 A CB -1.883 16.802 19.000 -0.525 0.000 0.818 48 A HN 0.146 nan 8.150 nan 0.000 0.445 49 F N -0.461 119.510 119.950 0.035 0.000 2.186 49 F HA -0.200 4.328 4.527 0.001 0.000 0.299 49 F C 2.665 178.503 175.800 0.063 0.000 1.090 49 F CA 1.024 59.058 58.000 0.057 0.000 1.307 49 F CB -0.679 38.367 39.000 0.077 0.000 1.019 49 F HN 0.244 nan 8.300 nan 0.000 0.489 50 C N 0.251 119.698 119.300 0.244 0.000 2.466 50 C HA -0.065 4.397 4.460 0.003 0.000 0.278 50 C C 2.732 177.782 174.990 0.101 0.000 1.288 50 C CA 0.308 59.431 59.018 0.174 0.000 1.722 50 C CB -1.025 26.835 27.740 0.201 0.000 2.017 50 C HN 0.415 nan 8.230 nan 0.000 0.488 51 I N 1.745 122.353 120.570 0.063 0.000 2.226 51 I HA -0.208 3.964 4.170 0.003 0.000 0.245 51 I C 2.784 178.906 176.117 0.009 0.000 1.100 51 I CA 1.568 62.880 61.300 0.020 0.000 1.374 51 I CB -0.563 37.430 38.000 -0.012 0.000 1.057 51 I HN 0.279 nan 8.210 nan 0.000 0.413 52 A N 0.858 123.689 122.820 0.019 0.000 1.865 52 A HA -0.226 4.096 4.320 0.003 0.000 0.217 52 A C 2.567 180.153 177.584 0.003 0.000 1.191 52 A CA 2.134 54.179 52.037 0.014 0.000 0.623 52 A CB -1.053 17.980 19.000 0.056 0.000 0.826 52 A HN 0.427 nan 8.150 nan 0.000 0.444 53 A N -0.313 122.546 122.820 0.064 0.000 1.908 53 A HA 0.112 4.434 4.320 0.003 0.000 0.218 53 A C 2.523 180.108 177.584 0.002 0.000 1.181 53 A CA 2.400 54.481 52.037 0.072 0.000 0.627 53 A CB -1.067 18.018 19.000 0.141 0.000 0.818 53 A HN 1.131 nan 8.150 nan 0.000 0.445 54 A N -1.288 121.541 122.820 0.015 0.000 1.898 54 A HA -0.049 4.273 4.320 0.003 0.000 0.216 54 A C 2.307 179.863 177.584 -0.048 0.000 1.181 54 A CA 2.217 54.255 52.037 0.003 0.000 0.620 54 A CB -1.189 17.824 19.000 0.021 0.000 0.819 54 A HN 0.428 nan 8.150 nan 0.000 0.442 55 T N -0.310 114.206 114.554 -0.063 0.000 2.777 55 T HA -0.112 4.240 4.350 0.003 0.000 0.266 55 T C 2.061 176.668 174.700 -0.156 0.000 1.040 55 T CA 1.510 63.560 62.100 -0.082 0.000 1.141 55 T CB -0.212 68.618 68.868 -0.064 0.000 0.868 55 T HN 0.498 nan 8.240 nan 0.000 0.444 56 R N 0.479 120.816 120.500 -0.272 0.000 2.092 56 R HA -0.016 4.326 4.340 0.003 0.000 0.231 56 R C 2.715 178.642 176.300 -0.621 0.000 1.119 56 R CA 1.373 57.157 56.100 -0.528 0.000 0.970 56 R CB -0.563 29.227 30.300 -0.851 0.000 0.864 56 R HN 0.298 nan 8.270 nan 0.000 0.440 57 T N 0.799 115.100 114.554 -0.422 0.000 2.708 57 T HA -0.096 4.256 4.350 0.003 0.000 0.266 57 T C 1.994 176.672 174.700 -0.038 0.000 1.037 57 T CA 1.319 63.361 62.100 -0.097 0.000 1.146 57 T CB -0.146 68.764 68.868 0.071 0.000 0.865 57 T HN -0.011 nan 8.240 nan 0.000 0.435 58 V N 1.672 121.553 119.914 -0.055 0.000 2.407 58 V HA -0.119 4.003 4.120 0.003 0.000 0.248 58 V C 2.734 178.808 176.094 -0.032 0.000 1.055 58 V CA 1.600 63.881 62.300 -0.031 0.000 1.049 58 V CB -1.015 30.790 31.823 -0.030 0.000 0.662 58 V HN 0.528 nan 8.190 nan 0.000 0.455 59 A N -0.803 121.980 122.820 -0.061 0.000 2.206 59 A HA -0.056 4.266 4.320 0.003 0.000 0.211 59 A C 1.177 178.752 177.584 -0.014 0.000 1.158 59 A CA 1.085 53.095 52.037 -0.044 0.000 0.761 59 A CB -0.199 18.763 19.000 -0.064 0.000 0.801 59 A HN 0.498 nan 8.150 nan 0.000 0.473 60 D N -0.103 120.301 120.400 0.006 0.000 2.502 60 D HA 0.317 4.959 4.640 0.003 0.000 0.301 60 D C -3.029 173.320 176.300 0.081 0.000 1.202 60 D CA -2.355 51.690 54.000 0.075 0.000 0.878 60 D CB 0.711 41.619 40.800 0.180 0.000 1.062 60 D HN 0.002 nan 8.370 nan 0.000 0.499 61 P HA 0.236 nan 4.420 nan 0.000 0.264 61 P C 1.033 178.361 177.300 0.048 0.000 1.183 61 P CA 0.626 63.748 63.100 0.038 0.000 0.763 61 P CB 0.912 32.627 31.700 0.026 0.000 0.807 62 G N 1.521 110.345 108.800 0.040 0.000 2.234 62 G HA2 -0.237 3.726 3.960 0.003 0.000 0.235 62 G HA3 -0.237 3.726 3.960 0.003 0.000 0.235 62 G C 0.402 175.325 174.900 0.039 0.000 0.997 62 G CA 0.265 45.386 45.100 0.035 0.000 0.623 62 G HN 0.835 nan 8.290 nan 0.000 0.514 63 S N 0.194 115.942 115.700 0.081 0.000 2.614 63 S HA 0.800 5.272 4.470 0.003 0.000 0.265 63 S C 0.284 174.942 174.600 0.096 0.000 1.303 63 S CA -0.343 57.922 58.200 0.109 0.000 1.000 63 S CB 1.781 65.147 63.200 0.277 0.000 0.935 63 S HN 0.748 nan 8.310 nan 0.000 0.551 64 L N 0.243 121.521 121.223 0.091 0.000 2.279 64 L HA 0.851 5.193 4.340 0.003 0.000 0.262 64 L C 0.505 177.529 176.870 0.256 0.000 1.019 64 L CA -0.931 53.986 54.840 0.128 0.000 0.823 64 L CB 2.156 44.178 42.059 -0.062 0.000 1.358 64 L HN 0.938 nan 8.230 nan 0.000 0.432 65 G N 0.500 109.500 108.800 0.333 0.000 2.659 65 G HA2 0.782 4.744 3.960 0.003 0.000 0.296 65 G HA3 0.782 4.744 3.960 0.003 0.000 0.296 65 G C -1.535 173.489 174.900 0.207 0.000 1.369 65 G CA -0.392 44.872 45.100 0.274 0.000 0.937 65 G HN 0.381 nan 8.290 nan 0.000 0.485 66 I N 0.948 121.592 120.570 0.123 0.000 2.499 66 I HA 0.422 4.594 4.170 0.003 0.000 0.288 66 I C -0.291 175.838 176.117 0.020 0.000 1.048 66 I CA -1.233 60.070 61.300 0.004 0.000 1.062 66 I CB 2.315 40.315 38.000 -0.000 0.000 1.238 66 I HN 0.415 nan 8.210 nan 0.000 0.426 67 V N 4.698 124.606 119.914 -0.010 0.000 2.555 67 V HA 0.759 4.881 4.120 0.003 0.000 0.302 67 V C -0.828 175.259 176.094 -0.012 0.000 1.038 67 V CA -0.624 61.687 62.300 0.019 0.000 0.887 67 V CB 1.682 33.532 31.823 0.045 0.000 0.991 67 V HN 0.540 nan 8.190 nan 0.000 0.434 68 L N 4.423 125.644 121.223 -0.003 0.000 2.370 68 L HA 1.064 5.406 4.340 0.003 0.000 0.266 68 L C 0.579 177.426 176.870 -0.038 0.000 1.002 68 L CA 0.295 55.121 54.840 -0.024 0.000 0.818 68 L CB 2.033 44.080 42.059 -0.021 0.000 1.325 68 L HN 1.111 nan 8.230 nan 0.000 0.418 69 G N -0.212 108.546 108.800 -0.069 0.000 2.753 69 G HA2 0.464 4.426 3.960 0.003 0.000 0.303 69 G HA3 0.464 4.426 3.960 0.003 0.000 0.303 69 G C 0.375 175.216 174.900 -0.098 0.000 1.242 69 G CA 0.060 45.092 45.100 -0.113 0.000 0.810 69 G HN 0.714 nan 8.290 nan 0.000 0.515 70 G N -0.034 108.695 108.800 -0.118 0.000 2.433 70 G HA2 0.011 3.973 3.960 0.003 0.000 0.216 70 G HA3 0.011 3.973 3.960 0.003 0.000 0.216 70 G C 1.899 176.752 174.900 -0.077 0.000 1.186 70 G CA 2.776 47.831 45.100 -0.074 0.000 0.779 70 G HN 1.507 nan 8.290 nan 0.000 0.543 71 S N -1.602 114.036 115.700 -0.104 0.000 2.505 71 S HA 0.395 4.867 4.470 0.003 0.000 0.216 71 S C 1.930 176.482 174.600 -0.080 0.000 1.018 71 S CA 0.976 59.118 58.200 -0.095 0.000 0.911 71 S CB 0.439 63.576 63.200 -0.105 0.000 0.818 71 S HN 1.629 nan 8.310 nan 0.000 0.497 72 G N 2.003 110.737 108.800 -0.110 0.000 2.205 72 G HA2 -0.331 3.631 3.960 0.003 0.000 0.261 72 G HA3 -0.331 3.631 3.960 0.003 0.000 0.261 72 G C 0.938 175.770 174.900 -0.114 0.000 0.980 72 G CA 0.494 45.538 45.100 -0.095 0.000 0.632 72 G HN 0.462 nan 8.290 nan 0.000 0.533 73 N N 0.832 119.451 118.700 -0.134 0.000 2.148 73 N HA -0.021 4.721 4.740 0.003 0.000 0.186 73 N C 2.452 177.882 175.510 -0.133 0.000 1.031 73 N CA 1.785 54.770 53.050 -0.107 0.000 0.848 73 N CB -0.908 37.527 38.487 -0.086 0.000 1.005 73 N HN 0.486 nan 8.380 nan 0.000 0.427 74 G N 1.064 109.715 108.800 -0.249 0.000 2.475 74 G HA2 -0.245 3.717 3.960 0.003 0.000 0.220 74 G HA3 -0.245 3.717 3.960 0.003 0.000 0.220 74 G C 1.479 176.238 174.900 -0.234 0.000 1.125 74 G CA 0.948 45.869 45.100 -0.299 0.000 0.755 74 G HN 0.312 nan 8.290 nan 0.000 0.565 75 E N 0.552 120.553 120.200 -0.331 0.000 2.047 75 E HA -0.098 4.254 4.350 0.003 0.000 0.191 75 E C 2.650 179.256 176.600 0.011 0.000 0.987 75 E CA 1.594 57.938 56.400 -0.094 0.000 0.799 75 E CB -0.343 29.291 29.700 -0.110 0.000 0.752 75 E HN 0.700 nan 8.360 nan 0.000 0.449 76 Q N 0.575 120.361 119.800 -0.024 0.000 2.119 76 Q HA -0.065 4.277 4.340 0.003 0.000 0.201 76 Q C 1.956 177.972 176.000 0.028 0.000 0.972 76 Q CA 1.340 57.144 55.803 0.002 0.000 0.847 76 Q CB -0.604 28.127 28.738 -0.013 0.000 0.903 76 Q HN 0.298 nan 8.270 nan 0.000 0.433 77 I N 1.284 121.873 120.570 0.032 0.000 2.163 77 I HA -0.316 3.856 4.170 0.003 0.000 0.243 77 I C 2.492 178.658 176.117 0.081 0.000 1.085 77 I CA 1.302 62.636 61.300 0.056 0.000 1.347 77 I CB -0.625 37.412 38.000 0.062 0.000 1.044 77 I HN 0.420 nan 8.210 nan 0.000 0.408 78 A N 0.707 123.601 122.820 0.123 0.000 1.865 78 A HA -0.218 4.104 4.320 0.003 0.000 0.217 78 A C 2.564 180.196 177.584 0.080 0.000 1.191 78 A CA 2.081 54.193 52.037 0.124 0.000 0.623 78 A CB -1.080 18.044 19.000 0.207 0.000 0.826 78 A HN 0.441 nan 8.150 nan 0.000 0.444 79 A N 0.140 123.006 122.820 0.076 0.000 1.917 79 A HA -0.240 4.082 4.320 0.003 0.000 0.219 79 A C 1.872 179.482 177.584 0.042 0.000 1.182 79 A CA 1.891 53.960 52.037 0.053 0.000 0.633 79 A CB -0.714 18.313 19.000 0.045 0.000 0.819 79 A HN 0.562 nan 8.150 nan 0.000 0.448 80 N N -0.322 118.405 118.700 0.045 0.000 2.520 80 N HA -0.068 4.674 4.740 0.003 0.000 0.185 80 N C 1.103 176.644 175.510 0.051 0.000 1.068 80 N CA 0.684 53.761 53.050 0.044 0.000 0.911 80 N CB -0.064 38.450 38.487 0.045 0.000 0.961 80 N HN 0.361 nan 8.380 nan 0.000 0.446 81 K N 0.443 120.873 120.400 0.051 0.000 2.366 81 K HA 0.097 4.419 4.320 0.003 0.000 0.198 81 K C 0.323 176.945 176.600 0.038 0.000 1.044 81 K CA 0.019 56.335 56.287 0.049 0.000 0.973 81 K CB -0.094 32.430 32.500 0.040 0.000 0.767 81 K HN -0.027 nan 8.250 nan 0.000 0.475 82 V N 4.299 124.230 119.914 0.028 0.000 2.521 82 V HA 0.049 4.171 4.120 0.003 0.000 0.286 82 V C -2.228 173.876 176.094 0.016 0.000 1.034 82 V CA -1.519 60.790 62.300 0.015 0.000 1.045 82 V CB 0.461 32.287 31.823 0.006 0.000 0.974 82 V HN 0.028 nan 8.190 nan 0.000 0.480 83 P HA 0.125 nan 4.420 nan 0.000 0.260 83 P C 0.982 178.281 177.300 -0.002 0.000 1.172 83 P CA 1.583 64.689 63.100 0.010 0.000 0.760 83 P CB 0.358 32.062 31.700 0.007 0.000 0.773 84 G N 2.219 111.016 108.800 -0.005 0.000 2.205 84 G HA2 -0.211 3.751 3.960 0.003 0.000 0.261 84 G HA3 -0.211 3.751 3.960 0.003 0.000 0.261 84 G C 0.428 175.320 174.900 -0.013 0.000 0.980 84 G CA 0.009 45.101 45.100 -0.014 0.000 0.632 84 G HN 0.855 nan 8.290 nan 0.000 0.533 85 A N 0.116 122.935 122.820 -0.002 0.000 2.354 85 A HA 0.793 5.115 4.320 0.003 0.000 0.269 85 A C 0.561 178.148 177.584 0.004 0.000 1.109 85 A CA 0.002 52.041 52.037 0.003 0.000 0.800 85 A CB 0.424 19.432 19.000 0.013 0.000 1.045 85 A HN 0.496 nan 8.150 nan 0.000 0.489 86 R N 1.127 121.628 120.500 0.001 0.000 2.422 86 R HA 0.408 4.750 4.340 0.003 0.000 0.307 86 R C -1.597 174.712 176.300 0.015 0.000 1.004 86 R CA -0.230 55.870 56.100 0.000 0.000 0.882 86 R CB 1.564 31.846 30.300 -0.029 0.000 1.164 86 R HN 0.640 nan 8.270 nan 0.000 0.489 87 C N 3.625 122.933 119.300 0.014 0.000 2.291 87 C HA 0.690 5.152 4.460 0.003 0.000 0.322 87 C C 0.596 175.582 174.990 -0.007 0.000 1.205 87 C CA -0.302 58.717 59.018 0.003 0.000 1.495 87 C CB -0.216 27.527 27.740 0.005 0.000 2.127 87 C HN 0.930 nan 8.230 nan 0.000 0.452 88 A N 4.743 127.550 122.820 -0.022 0.000 2.332 88 A HA 0.628 4.950 4.320 0.003 0.000 0.258 88 A C -0.566 176.999 177.584 -0.031 0.000 1.087 88 A CA -0.439 51.588 52.037 -0.015 0.000 0.802 88 A CB 0.367 19.358 19.000 -0.015 0.000 1.042 88 A HN 0.996 nan 8.150 nan 0.000 0.489 89 L N 1.608 122.844 121.223 0.022 0.000 2.257 89 L HA 0.595 4.937 4.340 0.003 0.000 0.290 89 L C 0.356 177.287 176.870 0.101 0.000 1.044 89 L CA 0.163 55.036 54.840 0.054 0.000 0.810 89 L CB 0.742 42.858 42.059 0.094 0.000 1.193 89 L HN 0.701 nan 8.230 nan 0.000 0.425 90 A N 6.658 129.485 122.820 0.013 0.000 2.260 90 A HA 0.460 4.782 4.320 0.003 0.000 0.312 90 A C 0.094 177.719 177.584 0.069 0.000 1.321 90 A CA -0.565 51.441 52.037 -0.051 0.000 0.928 90 A CB -0.017 18.872 19.000 -0.185 0.000 1.158 90 A HN 0.951 nan 8.150 nan 0.000 0.542 91 W N 2.423 123.704 121.300 -0.031 0.000 2.702 91 W HA 0.389 5.055 4.660 0.010 0.000 0.369 91 W C -0.199 176.320 176.519 -0.001 0.000 0.987 91 W CA 0.335 57.717 57.345 0.062 0.000 1.702 91 W CB -1.023 28.511 29.460 0.123 0.000 1.138 91 W HN 0.876 nan 8.180 nan 0.000 0.552 92 S N -1.294 114.154 115.700 -0.421 0.000 2.611 92 S HA 0.357 4.829 4.470 0.003 0.000 0.268 92 S C 0.196 174.590 174.600 -0.344 0.000 1.156 92 S CA -0.370 57.573 58.200 -0.429 0.000 0.817 92 S CB 2.259 65.016 63.200 -0.738 0.000 1.122 92 S HN -0.200 nan 8.310 nan 0.000 0.466 93 V N 1.582 121.350 119.914 -0.242 0.000 2.343 93 V HA -0.195 3.927 4.120 0.003 0.000 0.247 93 V C 2.909 178.891 176.094 -0.187 0.000 1.051 93 V CA 2.498 64.696 62.300 -0.170 0.000 1.036 93 V CB -1.022 30.733 31.823 -0.113 0.000 0.654 93 V HN 0.974 nan 8.190 nan 0.000 0.451 94 Q N 0.293 119.947 119.800 -0.244 0.000 2.050 94 Q HA -0.240 4.102 4.340 0.003 0.000 0.202 94 Q C 2.341 178.184 176.000 -0.262 0.000 0.980 94 Q CA 2.603 58.267 55.803 -0.232 0.000 0.840 94 Q CB -0.215 28.371 28.738 -0.253 0.000 0.898 94 Q HN 0.821 nan 8.270 nan 0.000 0.424 95 T N -2.001 112.315 114.554 -0.397 0.000 2.904 95 T HA 0.076 4.428 4.350 0.003 0.000 0.267 95 T C 1.871 176.453 174.700 -0.196 0.000 1.059 95 T CA 0.866 62.762 62.100 -0.340 0.000 1.137 95 T CB -0.354 68.193 68.868 -0.535 0.000 0.879 95 T HN 0.349 nan 8.240 nan 0.000 0.467 96 A N 2.091 124.805 122.820 -0.177 0.000 1.877 96 A HA 0.290 4.612 4.320 0.003 0.000 0.216 96 A C 2.842 180.451 177.584 0.042 0.000 1.186 96 A CA 1.941 53.951 52.037 -0.045 0.000 0.620 96 A CB -1.467 17.517 19.000 -0.026 0.000 0.822 96 A HN 0.725 nan 8.150 nan 0.000 0.443 97 A N -0.306 122.501 122.820 -0.020 0.000 1.877 97 A HA -0.068 4.254 4.320 0.003 0.000 0.216 97 A C 2.172 179.748 177.584 -0.013 0.000 1.186 97 A CA 1.577 53.611 52.037 -0.005 0.000 0.620 97 A CB -0.681 18.296 19.000 -0.038 0.000 0.822 97 A HN 0.470 nan 8.150 nan 0.000 0.443 98 L N -0.732 120.438 121.223 -0.089 0.000 2.131 98 L HA -0.185 4.157 4.340 0.003 0.000 0.210 98 L C 3.058 179.897 176.870 -0.052 0.000 1.092 98 L CA 0.816 55.561 54.840 -0.159 0.000 0.759 98 L CB -0.513 41.371 42.059 -0.292 0.000 0.903 98 L HN 0.455 nan 8.230 nan 0.000 0.435 99 A N 0.039 122.858 122.820 -0.001 0.000 1.908 99 A HA -0.212 4.110 4.320 0.003 0.000 0.218 99 A C 2.403 180.053 177.584 0.110 0.000 1.181 99 A CA 1.517 53.589 52.037 0.058 0.000 0.627 99 A CB -0.345 18.702 19.000 0.078 0.000 0.818 99 A HN 0.264 nan 8.150 nan 0.000 0.445 100 R N -0.589 119.997 120.500 0.143 0.000 2.057 100 R HA -0.063 4.279 4.340 0.003 0.000 0.229 100 R C 2.185 178.640 176.300 0.258 0.000 1.136 100 R CA 1.384 57.577 56.100 0.154 0.000 0.952 100 R CB -1.042 29.318 30.300 0.098 0.000 0.848 100 R HN 0.826 nan 8.270 nan 0.000 0.430 101 E N 0.180 120.506 120.200 0.209 0.000 2.038 101 E HA -0.200 4.152 4.350 0.003 0.000 0.195 101 E C 1.784 178.576 176.600 0.319 0.000 1.000 101 E CA 1.336 57.891 56.400 0.258 0.000 0.803 101 E CB 0.048 29.863 29.700 0.192 0.000 0.750 101 E HN 0.532 nan 8.360 nan 0.000 0.448 102 H N -1.318 117.709 119.070 -0.072 0.000 2.418 102 H HA 0.116 4.674 4.556 0.004 0.000 0.300 102 H C 1.313 176.567 175.328 -0.125 0.000 1.041 102 H CA 0.900 56.678 56.048 -0.450 0.000 1.364 102 H CB 0.283 29.822 29.762 -0.372 0.000 1.439 102 H HN 0.212 nan 8.280 nan 0.000 0.540 103 N N 0.729 119.482 118.700 0.088 0.000 2.299 103 N HA -0.079 4.663 4.740 0.003 0.000 0.187 103 N C 0.181 175.574 175.510 -0.195 0.000 1.099 103 N CA -0.069 52.973 53.050 -0.013 0.000 0.867 103 N CB 0.333 38.828 38.487 0.012 0.000 0.974 103 N HN 0.133 nan 8.380 nan 0.000 0.477 104 N N 1.011 119.548 118.700 -0.271 0.000 2.716 104 N HA -0.224 4.518 4.740 0.003 0.000 0.250 104 N C -0.817 174.538 175.510 -0.258 0.000 1.033 104 N CA 0.523 53.246 53.050 -0.544 0.000 0.727 104 N CB -1.145 36.419 38.487 -1.538 0.000 0.950 104 N HN 0.384 nan 8.380 nan 0.000 0.541 105 A N 0.281 123.066 122.820 -0.060 0.000 2.492 105 A HA 0.219 4.541 4.320 0.003 0.000 0.254 105 A C 1.172 178.820 177.584 0.107 0.000 1.091 105 A CA 0.094 52.148 52.037 0.028 0.000 0.768 105 A CB 0.332 19.384 19.000 0.088 0.000 1.028 105 A HN 0.524 nan 8.150 nan 0.000 0.498 106 Q N 1.241 121.089 119.800 0.080 0.000 2.389 106 Q HA 0.280 4.622 4.340 0.003 0.000 0.204 106 Q C -0.534 175.651 176.000 0.307 0.000 0.944 106 Q CA 0.770 56.652 55.803 0.131 0.000 0.908 106 Q CB -0.072 28.704 28.738 0.063 0.000 1.002 106 Q HN 0.687 nan 8.270 nan 0.000 0.493 107 L N 0.204 121.569 121.223 0.237 0.000 2.371 107 L HA 0.577 4.919 4.340 0.003 0.000 0.262 107 L C -0.746 176.046 176.870 -0.130 0.000 1.006 107 L CA -1.096 53.827 54.840 0.139 0.000 0.818 107 L CB 2.030 44.128 42.059 0.064 0.000 1.354 107 L HN 0.037 nan 8.230 nan 0.000 0.415 108 I N -1.653 118.641 120.570 -0.460 0.000 2.689 108 I HA 0.916 5.088 4.170 0.003 0.000 0.299 108 I C 0.065 176.027 176.117 -0.260 0.000 1.059 108 I CA -0.724 60.301 61.300 -0.459 0.000 1.055 108 I CB 2.087 39.610 38.000 -0.795 0.000 1.243 108 I HN 0.528 nan 8.210 nan 0.000 0.425 109 G N 5.165 113.875 108.800 -0.151 0.000 2.377 109 G HA2 0.729 4.691 3.960 0.003 0.000 0.299 109 G HA3 0.729 4.691 3.960 0.003 0.000 0.299 109 G C -0.825 174.032 174.900 -0.073 0.000 1.150 109 G CA -0.664 44.382 45.100 -0.090 0.000 0.847 109 G HN 0.615 nan 8.290 nan 0.000 0.501 110 I N 0.833 121.376 120.570 -0.046 0.000 2.582 110 I HA 0.391 4.563 4.170 0.003 0.000 0.292 110 I C 0.563 176.706 176.117 0.044 0.000 1.066 110 I CA -1.005 60.305 61.300 0.016 0.000 1.053 110 I CB 2.560 40.549 38.000 -0.017 0.000 1.241 110 I HN 0.574 nan 8.210 nan 0.000 0.421 111 G N 3.120 111.985 108.800 0.107 0.000 2.356 111 G HA2 0.362 4.324 3.960 0.003 0.000 0.300 111 G HA3 0.362 4.324 3.960 0.003 0.000 0.300 111 G C 0.921 175.853 174.900 0.055 0.000 1.107 111 G CA -0.241 44.877 45.100 0.029 0.000 0.960 111 G HN 0.933 nan 8.290 nan 0.000 0.418 112 G N 2.054 110.868 108.800 0.024 0.000 2.470 112 G HA2 -0.164 3.798 3.960 0.003 0.000 0.220 112 G HA3 -0.164 3.798 3.960 0.003 0.000 0.220 112 G C 1.575 176.481 174.900 0.011 0.000 1.121 112 G CA 0.147 45.267 45.100 0.033 0.000 0.766 112 G HN 0.608 nan 8.290 nan 0.000 0.553 113 R N -0.672 119.812 120.500 -0.027 0.000 2.317 113 R HA 0.270 4.612 4.340 0.003 0.000 0.208 113 R C 1.526 177.763 176.300 -0.104 0.000 0.914 113 R CA 0.022 56.096 56.100 -0.043 0.000 1.060 113 R CB 0.152 30.432 30.300 -0.032 0.000 1.015 113 R HN 0.256 nan 8.270 nan 0.000 0.498 114 M N -0.413 119.064 119.600 -0.205 0.000 2.414 114 M HA 0.177 4.660 4.480 0.003 0.000 0.251 114 M C -0.144 175.794 176.300 -0.604 0.000 1.116 114 M CA 0.725 55.765 55.300 -0.434 0.000 1.056 114 M CB 0.237 32.461 32.600 -0.627 0.000 1.388 114 M HN 0.010 nan 8.290 nan 0.000 0.487 115 H N -0.579 118.497 119.070 0.011 0.000 2.980 115 H HA 0.354 4.918 4.556 0.013 0.000 0.367 115 H C -0.104 175.224 175.328 -0.000 0.000 1.206 115 H CA -0.685 55.370 56.048 0.012 0.000 1.126 115 H CB 1.105 30.874 29.762 0.012 0.000 1.838 115 H HN 0.027 nan 8.280 nan 0.000 0.552 116 T N -1.744 112.887 114.554 0.128 0.000 2.813 116 T HA 0.135 4.488 4.350 0.003 0.000 0.297 116 T C 1.599 176.328 174.700 0.049 0.000 1.036 116 T CA -0.549 61.589 62.100 0.062 0.000 1.044 116 T CB 0.599 69.490 68.868 0.038 0.000 0.993 116 T HN 0.260 nan 8.240 nan 0.000 0.535 117 V N 1.982 121.903 119.914 0.013 0.000 2.287 117 V HA -0.151 3.971 4.120 0.003 0.000 0.248 117 V C 3.128 179.190 176.094 -0.053 0.000 1.053 117 V CA 2.331 64.619 62.300 -0.020 0.000 1.027 117 V CB -1.724 30.082 31.823 -0.028 0.000 0.646 117 V HN 1.097 nan 8.190 nan 0.000 0.447 118 A N -0.338 122.456 122.820 -0.043 0.000 1.917 118 A HA -0.301 4.021 4.320 0.003 0.000 0.219 118 A C 2.168 179.711 177.584 -0.069 0.000 1.182 118 A CA 2.216 54.217 52.037 -0.061 0.000 0.633 118 A CB -0.542 18.438 19.000 -0.033 0.000 0.819 118 A HN 0.648 nan 8.150 nan 0.000 0.448 119 E N -0.453 119.725 120.200 -0.036 0.000 2.077 119 E HA -0.090 4.263 4.350 0.003 0.000 0.193 119 E C 2.342 178.860 176.600 -0.138 0.000 0.989 119 E CA 0.957 57.325 56.400 -0.053 0.000 0.800 119 E CB -0.298 29.420 29.700 0.029 0.000 0.746 119 E HN 0.633 nan 8.360 nan 0.000 0.452 120 A N 1.110 123.862 122.820 -0.113 0.000 1.902 120 A HA -0.158 4.164 4.320 0.003 0.000 0.217 120 A C 2.176 179.666 177.584 -0.156 0.000 1.181 120 A CA 1.089 53.034 52.037 -0.153 0.000 0.623 120 A CB -0.613 18.351 19.000 -0.060 0.000 0.818 120 A HN 0.138 nan 8.150 nan 0.000 0.443 121 L N -0.922 120.190 121.223 -0.184 0.000 2.141 121 L HA -0.138 4.204 4.340 0.003 0.000 0.209 121 L C 3.031 179.792 176.870 -0.181 0.000 1.094 121 L CA 0.815 55.481 54.840 -0.291 0.000 0.763 121 L CB -0.581 41.142 42.059 -0.561 0.000 0.908 121 L HN 0.442 nan 8.230 nan 0.000 0.437 122 A N 0.595 123.337 122.820 -0.130 0.000 1.902 122 A HA -0.168 4.154 4.320 0.003 0.000 0.217 122 A C 2.223 179.766 177.584 -0.068 0.000 1.181 122 A CA 1.395 53.386 52.037 -0.075 0.000 0.623 122 A CB -0.568 18.389 19.000 -0.073 0.000 0.818 122 A HN 0.315 nan 8.150 nan 0.000 0.443 123 I N -0.439 120.062 120.570 -0.116 0.000 2.163 123 I HA -0.237 3.935 4.170 0.003 0.000 0.243 123 I C 2.367 178.467 176.117 -0.028 0.000 1.085 123 I CA 1.258 62.487 61.300 -0.118 0.000 1.347 123 I CB -0.310 37.560 38.000 -0.218 0.000 1.044 123 I HN 0.162 nan 8.210 nan 0.000 0.408 124 V N 0.730 120.634 119.914 -0.016 0.000 2.343 124 V HA -0.310 3.812 4.120 0.003 0.000 0.247 124 V C 2.076 178.240 176.094 0.116 0.000 1.051 124 V CA 2.038 64.385 62.300 0.080 0.000 1.036 124 V CB -0.702 31.164 31.823 0.070 0.000 0.654 124 V HN 0.410 nan 8.190 nan 0.000 0.451 125 D N 0.471 120.928 120.400 0.095 0.000 2.123 125 D HA -0.142 4.500 4.640 0.003 0.000 0.196 125 D C 2.235 178.568 176.300 0.054 0.000 0.992 125 D CA 1.728 55.786 54.000 0.098 0.000 0.833 125 D CB -0.395 40.476 40.800 0.117 0.000 0.954 125 D HN 0.449 nan 8.370 nan 0.000 0.455 126 A N 0.388 123.236 122.820 0.047 0.000 1.902 126 A HA -0.171 4.151 4.320 0.003 0.000 0.217 126 A C 2.100 179.727 177.584 0.073 0.000 1.181 126 A CA 1.049 53.108 52.037 0.036 0.000 0.623 126 A CB -0.936 18.067 19.000 0.006 0.000 0.818 126 A HN 0.253 nan 8.150 nan 0.000 0.443 127 F N 1.211 121.126 119.950 -0.058 0.000 2.102 127 F HA -0.145 4.386 4.527 0.007 0.000 0.298 127 F C 2.168 177.934 175.800 -0.057 0.000 1.105 127 F CA 2.056 60.023 58.000 -0.056 0.000 1.239 127 F CB -0.317 38.646 39.000 -0.062 0.000 0.991 127 F HN 0.124 nan 8.300 nan 0.000 0.474 128 V N -1.717 118.056 119.914 -0.234 0.000 3.306 128 V HA 0.011 4.133 4.120 0.003 0.000 0.264 128 V C 1.684 177.646 176.094 -0.220 0.000 1.149 128 V CA 1.725 63.785 62.300 -0.400 0.000 1.143 128 V CB -1.399 30.119 31.823 -0.508 0.000 0.767 128 V HN 0.546 nan 8.190 nan 0.000 0.476 129 T N -3.671 110.819 114.554 -0.106 0.000 2.990 129 T HA 0.156 4.508 4.350 0.003 0.000 0.249 129 T C 0.864 175.548 174.700 -0.028 0.000 1.039 129 T CA 0.542 62.625 62.100 -0.029 0.000 1.036 129 T CB -0.272 68.606 68.868 0.016 0.000 0.994 129 T HN 0.426 nan 8.240 nan 0.000 0.489 130 T N 5.355 119.886 114.554 -0.038 0.000 2.794 130 T HA 0.448 4.800 4.350 0.003 0.000 0.296 130 T C -2.562 172.142 174.700 0.008 0.000 0.949 130 T CA -0.949 61.148 62.100 -0.005 0.000 1.101 130 T CB 1.136 70.013 68.868 0.014 0.000 0.905 130 T HN 0.259 nan 8.240 nan 0.000 0.516 131 P HA 0.082 nan 4.420 nan 0.000 0.277 131 P C -0.207 177.182 177.300 0.149 0.000 1.240 131 P CA -0.862 62.279 63.100 0.067 0.000 0.798 131 P CB 0.677 32.395 31.700 0.030 0.000 0.979 132 W N 3.394 124.687 121.300 -0.013 0.000 2.251 132 W HA 0.018 4.680 4.660 0.004 0.000 0.327 132 W C 0.850 177.384 176.519 0.025 0.000 1.361 132 W CA -0.026 57.323 57.345 0.007 0.000 1.234 132 W CB 0.624 30.086 29.460 0.004 0.000 1.212 132 W HN 0.521 nan 8.180 nan 0.000 0.557 133 S N 4.161 119.648 115.700 -0.356 0.000 2.428 133 S HA -0.186 4.286 4.470 0.003 0.000 0.230 133 S C 1.024 175.128 174.600 -0.826 0.000 1.014 133 S CA 1.361 59.278 58.200 -0.473 0.000 0.957 133 S CB -0.245 62.839 63.200 -0.195 0.000 0.784 133 S HN 0.735 nan 8.310 nan 0.000 0.499 134 K N 0.249 119.569 120.400 -1.800 0.000 3.274 134 K HA -0.170 4.153 4.320 0.003 0.000 0.300 134 K C 0.259 176.534 176.600 -0.542 0.000 1.230 134 K CA 0.372 55.958 56.287 -1.169 0.000 0.884 134 K CB -2.605 29.533 32.500 -0.603 0.000 1.242 134 K HN 0.665 nan 8.250 nan 0.000 0.467 135 A N 1.328 123.876 122.820 -0.454 0.000 2.425 135 A HA 0.070 4.392 4.320 0.003 0.000 0.249 135 A C 1.456 178.941 177.584 -0.166 0.000 1.084 135 A CA 0.321 52.214 52.037 -0.241 0.000 0.781 135 A CB 0.708 19.567 19.000 -0.234 0.000 1.019 135 A HN 0.391 nan 8.150 nan 0.000 0.490 136 Q N 1.358 121.077 119.800 -0.136 0.000 2.077 136 Q HA -0.271 4.071 4.340 0.003 0.000 0.206 136 Q C 2.118 178.080 176.000 -0.062 0.000 0.989 136 Q CA 2.468 58.227 55.803 -0.072 0.000 0.853 136 Q CB -0.169 28.527 28.738 -0.071 0.000 0.907 136 Q HN 0.885 nan 8.270 nan 0.000 0.418 137 R N -1.211 119.189 120.500 -0.166 0.000 2.092 137 R HA -0.150 4.192 4.340 0.003 0.000 0.231 137 R C 1.839 178.109 176.300 -0.049 0.000 1.119 137 R CA 1.515 57.527 56.100 -0.147 0.000 0.970 137 R CB -0.670 29.490 30.300 -0.233 0.000 0.864 137 R HN 0.405 nan 8.270 nan 0.000 0.440 138 H N 1.341 120.437 119.070 0.044 0.000 2.357 138 H HA -0.020 4.538 4.556 0.004 0.000 0.301 138 H C 2.090 177.578 175.328 0.266 0.000 1.082 138 H CA 1.637 57.781 56.048 0.160 0.000 1.342 138 H CB -0.249 29.665 29.762 0.254 0.000 1.389 138 H HN 0.437 nan 8.280 nan 0.000 0.511 139 Q N 0.376 120.425 119.800 0.415 0.000 2.124 139 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 139 Q C 2.447 178.554 176.000 0.178 0.000 0.977 139 Q CA 1.004 57.013 55.803 0.343 0.000 0.850 139 Q CB 0.019 28.934 28.738 0.297 0.000 0.901 139 Q HN 0.318 nan 8.270 nan 0.000 0.429 140 R N 1.001 121.575 120.500 0.122 0.000 2.073 140 R HA -0.140 4.202 4.340 0.003 0.000 0.234 140 R C 2.139 178.486 176.300 0.077 0.000 1.134 140 R CA 1.468 57.613 56.100 0.076 0.000 0.952 140 R CB 0.081 30.406 30.300 0.042 0.000 0.850 140 R HN 0.125 nan 8.270 nan 0.000 0.433 141 R N 0.004 120.563 120.500 0.097 0.000 2.075 141 R HA -0.039 4.303 4.340 0.003 0.000 0.232 141 R C 2.355 178.700 176.300 0.075 0.000 1.126 141 R CA 1.618 57.770 56.100 0.086 0.000 0.963 141 R CB -0.343 30.024 30.300 0.111 0.000 0.858 141 R HN 0.264 nan 8.270 nan 0.000 0.435 142 I N 1.077 121.698 120.570 0.085 0.000 2.264 142 I HA -0.287 3.885 4.170 0.003 0.000 0.248 142 I C 1.409 177.545 176.117 0.032 0.000 1.111 142 I CA 1.274 62.595 61.300 0.035 0.000 1.382 142 I CB -0.271 37.721 38.000 -0.014 0.000 1.060 142 I HN 0.130 nan 8.210 nan 0.000 0.418 143 D N 0.796 121.226 120.400 0.050 0.000 2.144 143 D HA -0.099 4.543 4.640 0.003 0.000 0.200 143 D C 2.243 178.566 176.300 0.038 0.000 0.978 143 D CA 1.201 55.225 54.000 0.040 0.000 0.833 143 D CB -0.154 40.675 40.800 0.048 0.000 0.961 143 D HN 0.314 nan 8.370 nan 0.000 0.470 144 I N 0.305 120.901 120.570 0.044 0.000 2.179 144 I HA -0.248 3.924 4.170 0.003 0.000 0.242 144 I C 2.280 178.434 176.117 0.061 0.000 1.088 144 I CA 0.562 61.890 61.300 0.046 0.000 1.357 144 I CB -0.116 37.907 38.000 0.039 0.000 1.051 144 I HN 0.017 nan 8.210 nan 0.000 0.409 145 L N 1.079 122.335 121.223 0.055 0.000 2.046 145 L HA -0.169 4.173 4.340 0.003 0.000 0.208 145 L C 2.552 179.468 176.870 0.077 0.000 1.077 145 L CA 2.170 57.056 54.840 0.076 0.000 0.747 145 L CB -0.892 41.198 42.059 0.051 0.000 0.896 145 L HN 0.213 nan 8.230 nan 0.000 0.432 146 A N -0.880 121.960 122.820 0.032 0.000 1.933 146 A HA -0.254 4.068 4.320 0.003 0.000 0.218 146 A C 2.249 179.821 177.584 -0.019 0.000 1.175 146 A CA 1.737 53.774 52.037 -0.000 0.000 0.628 146 A CB -0.673 18.324 19.000 -0.006 0.000 0.814 146 A HN 0.542 nan 8.150 nan 0.000 0.444 147 E N -1.047 119.157 120.200 0.007 0.000 2.106 147 E HA -0.212 4.140 4.350 0.003 0.000 0.192 147 E C 1.738 178.316 176.600 -0.036 0.000 0.984 147 E CA 1.666 58.062 56.400 -0.008 0.000 0.806 147 E CB -0.577 29.135 29.700 0.020 0.000 0.750 147 E HN 0.703 nan 8.360 nan 0.000 0.458 148 Y N 0.946 121.189 120.300 -0.094 0.000 2.145 148 Y HA -0.157 4.395 4.550 0.003 0.000 0.286 148 Y C 2.236 177.946 175.900 -0.316 0.000 1.145 148 Y CA 2.231 60.247 58.100 -0.140 0.000 1.148 148 Y CB -0.156 38.248 38.460 -0.094 0.000 0.981 148 Y HN 0.160 nan 8.280 nan 0.000 0.507 149 E N 0.165 120.120 120.200 -0.409 0.000 2.160 149 E HA -0.274 4.078 4.350 0.003 0.000 0.195 149 E C 2.411 178.665 176.600 -0.576 0.000 0.991 149 E CA 1.060 57.109 56.400 -0.585 0.000 0.810 149 E CB -0.170 29.419 29.700 -0.184 0.000 0.742 149 E HN 0.458 nan 8.360 nan 0.000 0.466 150 R N -0.448 119.854 120.500 -0.330 0.000 2.075 150 R HA -0.093 4.249 4.340 0.003 0.000 0.232 150 R C 2.172 178.368 176.300 -0.174 0.000 1.126 150 R CA 1.939 57.929 56.100 -0.184 0.000 0.963 150 R CB -0.063 30.177 30.300 -0.100 0.000 0.858 150 R HN 0.280 nan 8.270 nan 0.000 0.435 151 T N -4.238 110.163 114.554 -0.255 0.000 2.969 151 T HA 0.080 4.432 4.350 0.003 0.000 0.250 151 T C 0.291 174.921 174.700 -0.117 0.000 1.021 151 T CA -0.037 61.986 62.100 -0.128 0.000 1.003 151 T CB 0.058 68.881 68.868 -0.075 0.000 1.040 151 T HN 0.427 nan 8.240 nan 0.000 0.492 152 H N 1.350 120.155 119.070 -0.442 0.000 2.861 152 H HA -0.110 4.448 4.556 0.003 0.000 0.289 152 H C -0.767 174.484 175.328 -0.129 0.000 1.176 152 H CA 1.130 56.809 56.048 -0.614 0.000 1.146 152 H CB -1.962 27.586 29.762 -0.357 0.000 1.330 152 H HN 0.666 nan 8.280 nan 0.000 0.379 153 E N 0.598 120.818 120.200 0.033 0.000 2.089 153 E HA 0.528 4.880 4.350 0.003 0.000 0.284 153 E C 0.287 177.081 176.600 0.323 0.000 1.023 153 E CA -0.069 56.431 56.400 0.166 0.000 0.819 153 E CB 1.080 30.831 29.700 0.085 0.000 1.076 153 E HN 0.402 nan 8.360 nan 0.000 0.396 154 A N 5.688 128.693 122.820 0.309 0.000 2.524 154 A HA 0.176 4.498 4.320 0.003 0.000 0.250 154 A C -1.845 175.790 177.584 0.085 0.000 1.078 154 A CA -1.046 51.085 52.037 0.157 0.000 0.761 154 A CB -0.344 18.684 19.000 0.047 0.000 1.012 154 A HN 0.400 nan 8.150 nan 0.000 0.500 155 P HA 0.369 nan 4.420 nan 0.000 0.275 155 P C -2.600 174.705 177.300 0.008 0.000 1.227 155 P CA -1.096 62.023 63.100 0.033 0.000 0.781 155 P CB -0.150 31.565 31.700 0.025 0.000 0.906 156 P HA 0.044 nan 4.420 nan 0.000 0.269 156 P C -0.120 177.180 177.300 -0.000 0.000 1.209 156 P CA -0.291 62.813 63.100 0.007 0.000 0.776 156 P CB 0.166 31.873 31.700 0.011 0.000 0.876 157 V N 0.674 120.586 119.914 -0.004 0.000 3.003 157 V HA 0.433 4.555 4.120 0.003 0.000 0.305 157 V C -1.746 174.349 176.094 0.000 0.000 1.078 157 V CA -1.317 60.981 62.300 -0.005 0.000 1.083 157 V CB -1.124 30.694 31.823 -0.007 0.000 1.039 157 V HN 0.474 nan 8.190 nan 0.000 0.481 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.102 63.100 0.003 0.000 0.800 158 P CB 0.000 31.702 31.700 0.003 0.000 0.726