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 2wff_1_3 DATA FIRST_RESID 1 DATA SEQUENCE APIRVVSVPE SDSFMSSVPD NSTPLYPKVV VPPRQVPGRF TNFIDVAKQT DATA SEQUENCE YSFCSISGKP YFEVTNTSGD EPLFQMDVSL SAAELHGTYV ASLSSFFAQY DATA SEQUENCE RGSLNFNFIF TGAAATKAKF LVAFVPPHSA APKTRDEAMA CIHAVWDVGL DATA SEQUENCE NSAFSFNVPY SSPADFMAVY SAEATVVNVS GWLQVYALTA LTSTDIAVNS DATA SEQUENCE KGRVLVAVSA GPDFSLRHPV DLPDKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 P HA 0.496 nan 4.420 nan 0.000 0.271 2 P C -0.386 176.912 177.300 -0.004 0.000 1.226 2 P CA 0.173 63.271 63.100 -0.003 0.000 0.765 2 P CB 0.366 32.064 31.700 -0.003 0.000 0.835 3 I N 2.862 123.430 120.570 -0.004 0.000 2.892 3 I HA 0.023 4.193 4.170 0.000 0.000 0.287 3 I C 1.243 177.358 176.117 -0.004 0.000 1.205 3 I CA 0.029 61.327 61.300 -0.004 0.000 1.409 3 I CB 0.176 38.173 38.000 -0.005 0.000 1.367 3 I HN 0.253 nan 8.210 nan 0.000 0.597 4 R N 4.050 124.547 120.500 -0.004 0.000 2.255 4 R HA 0.649 4.989 4.340 0.000 0.000 0.326 4 R C -0.907 175.390 176.300 -0.004 0.000 0.986 4 R CA -0.491 55.606 56.100 -0.004 0.000 0.847 4 R CB 1.936 32.234 30.300 -0.003 0.000 1.111 4 R HN 0.411 nan 8.270 nan 0.000 0.452 5 V N 3.208 123.119 119.914 -0.005 0.000 3.141 5 V HA 0.639 4.759 4.120 0.000 0.000 0.312 5 V C -1.464 174.627 176.094 -0.005 0.000 1.157 5 V CA -0.788 61.509 62.300 -0.005 0.000 1.041 5 V CB 2.676 34.496 31.823 -0.006 0.000 1.071 5 V HN 0.436 nan 8.190 nan 0.000 0.441 6 V N 2.953 122.864 119.914 -0.005 0.000 2.612 6 V HA 0.608 4.728 4.120 0.000 0.000 0.301 6 V C -0.267 175.823 176.094 -0.006 0.000 1.059 6 V CA 0.007 62.304 62.300 -0.005 0.000 0.886 6 V CB 2.095 33.915 31.823 -0.004 0.000 1.007 6 V HN 1.062 nan 8.190 nan 0.000 0.426 7 S N 4.699 120.395 115.700 -0.006 0.000 2.565 7 S HA 0.588 5.058 4.470 0.000 0.000 0.276 7 S C -0.009 174.588 174.600 -0.006 0.000 1.326 7 S CA -0.370 57.826 58.200 -0.006 0.000 1.045 7 S CB 1.064 64.260 63.200 -0.006 0.000 0.918 7 S HN 0.864 nan 8.310 nan 0.000 0.505 8 V N 6.622 126.532 119.914 -0.007 0.000 3.051 8 V HA 0.185 4.305 4.120 0.000 0.000 0.306 8 V C -0.981 175.111 176.094 -0.004 0.000 1.083 8 V CA -1.168 61.128 62.300 -0.006 0.000 1.104 8 V CB 0.214 32.032 31.823 -0.007 0.000 1.027 8 V HN 0.788 nan 8.190 nan 0.000 0.483 9 P HA -0.211 nan 4.420 nan 0.000 0.215 9 P C 1.437 178.737 177.300 -0.000 0.000 1.153 9 P CA 1.844 64.943 63.100 -0.001 0.000 0.853 9 P CB 0.142 31.841 31.700 -0.001 0.000 0.788 10 E N 1.148 121.348 120.200 -0.001 0.000 2.035 10 E HA -0.299 4.051 4.350 0.000 0.000 0.204 10 E C 1.665 178.266 176.600 0.001 0.000 1.025 10 E CA 2.117 58.518 56.400 0.001 0.000 0.835 10 E CB -1.303 28.396 29.700 -0.001 0.000 0.764 10 E HN 0.330 nan 8.360 nan 0.000 0.457 11 S N 2.021 117.718 115.700 -0.005 0.000 4.157 11 S HA -0.329 4.141 4.470 0.000 0.000 0.538 11 S C 0.540 175.135 174.600 -0.008 0.000 1.487 11 S CA 1.883 60.078 58.200 -0.008 0.000 3.860 11 S CB -2.009 61.188 63.200 -0.005 0.000 1.644 11 S HN 0.526 nan 8.310 nan 0.000 0.457 12 D N 3.820 124.219 120.400 -0.001 0.000 2.801 12 D HA 0.444 5.084 4.640 0.000 0.000 0.232 12 D C 0.509 176.820 176.300 0.017 0.000 1.128 12 D CA 0.808 54.809 54.000 0.002 0.000 1.003 12 D CB -0.198 40.605 40.800 0.006 0.000 1.110 12 D HN 0.688 nan 8.370 nan 0.000 0.477 13 S N -0.712 114.997 115.700 0.015 0.000 2.726 13 S HA 0.414 4.884 4.470 0.000 0.000 0.308 13 S C 0.461 175.096 174.600 0.059 0.000 1.115 13 S CA -0.802 57.428 58.200 0.049 0.000 0.965 13 S CB 1.870 65.096 63.200 0.042 0.000 1.145 13 S HN 0.111 nan 8.310 nan 0.000 0.532 14 F N 1.169 121.113 119.950 -0.010 0.000 2.038 14 F HA 0.491 5.018 4.527 0.000 0.000 0.288 14 F C 0.423 176.215 175.800 -0.012 0.000 1.296 14 F CA 0.931 58.925 58.000 -0.011 0.000 1.133 14 F CB -0.269 38.724 39.000 -0.012 0.000 0.969 14 F HN 0.671 nan 8.300 nan 0.000 0.499 15 M N -0.033 119.616 119.600 0.081 0.000 4.039 15 M HA -0.127 4.353 4.480 0.000 0.000 0.157 15 M C 0.177 176.488 176.300 0.018 0.000 1.531 15 M CA 0.725 56.031 55.300 0.010 0.000 1.095 15 M CB -1.059 31.482 32.600 -0.098 0.000 1.345 15 M HN 0.275 nan 8.290 nan 0.000 0.201 16 S N 0.258 116.117 115.700 0.265 0.000 2.754 16 S HA 0.397 4.867 4.470 0.000 0.000 0.223 16 S C 0.492 175.153 174.600 0.101 0.000 0.951 16 S CA 0.635 59.005 58.200 0.284 0.000 0.954 16 S CB -0.049 63.309 63.200 0.264 0.000 0.780 16 S HN 1.172 nan 8.310 nan 0.000 0.509 17 S N -0.125 115.595 115.700 0.032 0.000 2.552 17 S HA 0.201 4.671 4.470 0.000 0.000 0.183 17 S C -0.561 174.025 174.600 -0.024 0.000 0.841 17 S CA -0.472 57.729 58.200 0.000 0.000 1.048 17 S CB -0.569 62.633 63.200 0.003 0.000 1.714 17 S HN 0.447 nan 8.310 nan 0.000 0.488 18 V N -0.106 119.777 119.914 -0.051 0.000 2.415 18 V HA 0.421 4.541 4.120 0.000 0.000 0.267 18 V C -2.601 173.464 176.094 -0.048 0.000 1.042 18 V CA -1.603 60.660 62.300 -0.062 0.000 1.000 18 V CB -0.274 31.488 31.823 -0.102 0.000 1.015 18 V HN 0.214 nan 8.190 nan 0.000 0.478 19 P HA 0.385 nan 4.420 nan 0.000 0.259 19 P C -0.619 176.662 177.300 -0.030 0.000 1.635 19 P CA 0.762 63.845 63.100 -0.028 0.000 1.199 19 P CB -0.151 31.537 31.700 -0.020 0.000 1.850 20 D N 0.868 121.247 120.400 -0.035 0.000 2.527 20 D HA -0.049 4.591 4.640 0.000 0.000 0.191 20 D C 0.182 176.457 176.300 -0.042 0.000 0.915 20 D CA -0.454 53.525 54.000 -0.035 0.000 0.963 20 D CB 0.161 40.940 40.800 -0.036 0.000 4.192 20 D HN 0.071 nan 8.370 nan 0.000 0.471 21 N N 1.555 120.234 118.700 -0.034 0.000 2.128 21 N HA 0.353 5.093 4.740 0.000 0.000 0.242 21 N C -0.057 175.427 175.510 -0.043 0.000 1.256 21 N CA 0.379 53.408 53.050 -0.034 0.000 0.933 21 N CB -0.299 38.175 38.487 -0.022 0.000 0.992 21 N HN 0.353 nan 8.380 nan 0.000 0.405 22 S N -3.637 112.045 115.700 -0.031 0.000 2.998 22 S HA 0.395 4.865 4.470 0.000 0.000 0.321 22 S C -0.918 173.672 174.600 -0.017 0.000 1.171 22 S CA -0.804 57.377 58.200 -0.031 0.000 0.882 22 S CB 0.880 64.062 63.200 -0.030 0.000 1.301 22 S HN 0.604 nan 8.310 nan 0.000 0.629 23 T N 3.009 117.557 114.554 -0.011 0.000 2.749 23 T HA 0.435 4.785 4.350 0.000 0.000 0.295 23 T C -2.616 172.090 174.700 0.010 0.000 0.936 23 T CA -1.261 60.838 62.100 -0.002 0.000 1.060 23 T CB -0.195 68.672 68.868 -0.002 0.000 0.904 23 T HN 0.130 nan 8.240 nan 0.000 0.500 24 P HA 0.229 nan 4.420 nan 0.000 0.263 24 P C 0.672 177.998 177.300 0.044 0.000 1.601 24 P CA -0.052 63.066 63.100 0.030 0.000 1.161 24 P CB 0.078 31.792 31.700 0.024 0.000 1.730 25 L N 0.815 122.076 121.223 0.062 0.000 2.291 25 L HA -0.013 4.327 4.340 0.000 0.000 0.214 25 L C 0.460 177.416 176.870 0.143 0.000 1.120 25 L CA 0.866 55.753 54.840 0.080 0.000 0.799 25 L CB -0.175 41.929 42.059 0.074 0.000 0.925 25 L HN 0.310 nan 8.230 nan 0.000 0.446 26 Y N 0.337 120.635 120.300 -0.003 0.000 2.446 26 Y HA 0.491 5.041 4.550 0.000 0.000 0.345 26 Y C -2.254 173.644 175.900 -0.004 0.000 0.984 26 Y CA -1.713 56.386 58.100 -0.003 0.000 1.058 26 Y CB 1.796 40.254 38.460 -0.002 0.000 1.220 26 Y HN -0.151 nan 8.280 nan 0.000 0.455 27 P HA 0.497 nan 4.420 nan 0.000 0.298 27 P C -1.539 175.806 177.300 0.075 0.000 1.253 27 P CA -0.915 62.232 63.100 0.078 0.000 1.115 27 P CB 2.309 34.016 31.700 0.010 0.000 1.592 28 K N -1.684 118.746 120.400 0.050 0.000 3.193 28 K HA -0.099 4.221 4.320 0.000 0.000 0.294 28 K C -0.292 176.345 176.600 0.061 0.000 1.185 28 K CA 0.490 56.801 56.287 0.040 0.000 0.866 28 K CB -2.303 30.207 32.500 0.017 0.000 1.227 28 K HN 0.193 nan 8.250 nan 0.000 0.467 29 V N 2.227 122.197 119.914 0.092 0.000 2.359 29 V HA 0.011 4.131 4.120 0.000 0.000 0.248 29 V C 0.885 177.007 176.094 0.046 0.000 1.091 29 V CA -0.061 62.293 62.300 0.090 0.000 1.103 29 V CB 0.459 32.343 31.823 0.102 0.000 1.176 29 V HN 0.066 nan 8.190 nan 0.000 0.488 30 V N 5.516 125.452 119.914 0.036 0.000 2.740 30 V HA 0.123 4.243 4.120 0.000 0.000 0.303 30 V C 0.377 176.481 176.094 0.016 0.000 1.054 30 V CA 0.247 62.560 62.300 0.022 0.000 1.106 30 V CB 1.724 33.557 31.823 0.017 0.000 0.957 30 V HN 0.532 nan 8.190 nan 0.000 0.486 31 V N 6.858 126.777 119.914 0.009 0.000 2.513 31 V HA 0.490 4.610 4.120 0.000 0.000 0.299 31 V C -1.712 174.383 176.094 0.001 0.000 1.035 31 V CA -1.372 60.929 62.300 0.003 0.000 0.889 31 V CB 2.216 34.038 31.823 -0.001 0.000 0.988 31 V HN 0.951 nan 8.190 nan 0.000 0.440 32 P HA 0.338 nan 4.420 nan 0.000 0.271 32 P C -2.560 174.737 177.300 -0.005 0.000 1.218 32 P CA -0.874 62.224 63.100 -0.003 0.000 0.780 32 P CB 0.223 31.921 31.700 -0.004 0.000 0.901 33 P HA 0.175 nan 4.420 nan 0.000 0.271 33 P C -0.635 176.659 177.300 -0.010 0.000 1.233 33 P CA -0.083 63.014 63.100 -0.007 0.000 0.789 33 P CB 0.918 32.614 31.700 -0.005 0.000 0.951 34 R N 1.007 121.499 120.500 -0.012 0.000 2.513 34 R HA 0.291 4.631 4.340 0.000 0.000 0.301 34 R C 0.140 176.430 176.300 -0.018 0.000 0.968 34 R CA -0.525 55.565 56.100 -0.017 0.000 0.872 34 R CB 1.536 31.823 30.300 -0.022 0.000 1.177 34 R HN 0.332 nan 8.270 nan 0.000 0.444 35 Q N 0.888 120.677 119.800 -0.018 0.000 2.219 35 Q HA 0.102 4.442 4.340 0.000 0.000 0.209 35 Q C -0.025 175.962 176.000 -0.022 0.000 0.854 35 Q CA -0.066 55.727 55.803 -0.017 0.000 0.960 35 Q CB 1.421 30.152 28.738 -0.013 0.000 1.116 35 Q HN 0.442 nan 8.270 nan 0.000 0.500 36 V N 1.574 121.471 119.914 -0.029 0.000 2.455 36 V HA 0.440 4.560 4.120 0.000 0.000 0.273 36 V C -2.439 173.628 176.094 -0.044 0.000 1.045 36 V CA -1.585 60.693 62.300 -0.037 0.000 0.976 36 V CB 0.697 32.493 31.823 -0.045 0.000 0.993 36 V HN 0.152 nan 8.190 nan 0.000 0.475 37 P HA 0.767 nan 4.420 nan 0.000 0.290 37 P C 0.157 177.432 177.300 -0.043 0.000 1.275 37 P CA 0.287 63.366 63.100 -0.034 0.000 0.841 37 P CB 1.588 33.275 31.700 -0.021 0.000 1.042 38 G N 0.524 109.300 108.800 -0.039 0.000 2.226 38 G HA2 -0.164 3.796 3.960 0.000 0.000 0.176 38 G HA3 -0.164 3.796 3.960 0.000 0.000 0.176 38 G C -0.017 174.822 174.900 -0.102 0.000 1.042 38 G CA -0.468 44.610 45.100 -0.035 0.000 0.732 38 G HN 0.775 nan 8.290 nan 0.000 0.494 39 R N -0.317 120.118 120.500 -0.107 0.000 2.532 39 R HA 0.809 5.149 4.340 0.000 0.000 0.272 39 R C -0.162 176.116 176.300 -0.037 0.000 1.032 39 R CA -0.565 55.409 56.100 -0.210 0.000 1.089 39 R CB 0.492 30.714 30.300 -0.130 0.000 1.098 39 R HN 0.666 nan 8.270 nan 0.000 0.526 40 F N -0.398 119.596 119.950 0.074 0.000 2.601 40 F HA 0.450 4.977 4.527 0.000 0.000 0.309 40 F C -0.031 175.834 175.800 0.109 0.000 1.089 40 F CA -1.058 57.002 58.000 0.100 0.000 0.940 40 F CB 1.580 40.662 39.000 0.136 0.000 1.273 40 F HN 0.542 nan 8.300 nan 0.000 0.450 41 T N -1.320 113.459 114.554 0.373 0.000 3.071 41 T HA 0.227 4.577 4.350 0.000 0.000 0.239 41 T C 0.137 174.965 174.700 0.213 0.000 0.997 41 T CA 0.478 62.718 62.100 0.234 0.000 1.134 41 T CB -0.285 68.666 68.868 0.139 0.000 0.928 41 T HN 0.573 nan 8.240 nan 0.000 0.453 42 N N -0.321 118.506 118.700 0.212 0.000 2.342 42 N HA 0.485 5.225 4.740 0.000 0.000 0.293 42 N C -0.146 175.504 175.510 0.232 0.000 1.026 42 N CA -0.683 52.477 53.050 0.183 0.000 0.857 42 N CB 1.211 39.775 38.487 0.129 0.000 1.256 42 N HN 0.051 nan 8.380 nan 0.000 0.484 43 F N 1.629 121.552 119.950 -0.045 0.000 2.186 43 F HA -0.110 4.417 4.527 0.000 0.000 0.299 43 F C 1.925 177.740 175.800 0.025 0.000 1.090 43 F CA 0.198 58.160 58.000 -0.064 0.000 1.307 43 F CB 0.106 39.126 39.000 0.034 0.000 1.019 43 F HN 0.556 nan 8.300 nan 0.000 0.489 44 I N 0.874 121.580 120.570 0.227 0.000 2.127 44 I HA -0.335 3.835 4.170 0.000 0.000 0.241 44 I C 1.910 178.091 176.117 0.107 0.000 1.075 44 I CA 1.670 63.068 61.300 0.164 0.000 1.334 44 I CB -0.834 37.255 38.000 0.148 0.000 1.040 44 I HN -0.003 nan 8.210 nan 0.000 0.405 45 D N 0.317 120.772 120.400 0.092 0.000 2.248 45 D HA -0.230 4.410 4.640 0.000 0.000 0.189 45 D C 2.301 178.604 176.300 0.005 0.000 1.011 45 D CA 2.691 56.721 54.000 0.051 0.000 0.868 45 D CB -0.606 40.238 40.800 0.073 0.000 0.931 45 D HN 0.435 nan 8.370 nan 0.000 0.449 46 V N -0.883 119.017 119.914 -0.024 0.000 2.490 46 V HA -0.065 4.055 4.120 0.000 0.000 0.250 46 V C 2.220 178.248 176.094 -0.111 0.000 1.061 46 V CA 1.827 64.070 62.300 -0.096 0.000 1.064 46 V CB -1.057 30.646 31.823 -0.200 0.000 0.670 46 V HN 0.191 nan 8.190 nan 0.000 0.461 47 A N -0.402 122.471 122.820 0.090 0.000 2.178 47 A HA 0.098 4.418 4.320 0.000 0.000 0.211 47 A C 2.290 179.814 177.584 -0.100 0.000 1.157 47 A CA 1.149 53.246 52.037 0.099 0.000 0.780 47 A CB -0.270 18.867 19.000 0.228 0.000 0.828 47 A HN 0.557 nan 8.150 nan 0.000 0.476 48 K N 0.286 120.630 120.400 -0.094 0.000 2.078 48 K HA -0.052 4.268 4.320 0.000 0.000 0.203 48 K C 1.472 177.984 176.600 -0.147 0.000 1.043 48 K CA 1.057 57.268 56.287 -0.127 0.000 0.960 48 K CB -0.064 32.399 32.500 -0.062 0.000 0.761 48 K HN 0.653 nan 8.250 nan 0.000 0.448 49 Q N 0.753 120.475 119.800 -0.130 0.000 2.414 49 Q HA 0.110 4.450 4.340 0.000 0.000 0.286 49 Q C -1.073 174.796 176.000 -0.218 0.000 0.941 49 Q CA 0.149 55.860 55.803 -0.154 0.000 0.951 49 Q CB 0.535 29.209 28.738 -0.107 0.000 1.188 49 Q HN -0.110 nan 8.270 nan 0.000 0.418 50 T N 0.967 115.369 114.554 -0.253 0.000 3.802 50 T HA 0.200 4.550 4.350 0.000 0.000 0.397 50 T C -1.386 173.198 174.700 -0.193 0.000 1.404 50 T CA -0.825 61.098 62.100 -0.295 0.000 1.151 50 T CB 0.503 69.173 68.868 -0.330 0.000 1.329 50 T HN 0.378 nan 8.240 nan 0.000 0.474 51 Y N 1.038 121.208 120.300 -0.216 0.000 2.356 51 Y HA 0.923 5.473 4.550 0.000 0.000 0.341 51 Y C 0.065 175.844 175.900 -0.201 0.000 1.343 51 Y CA -2.027 55.919 58.100 -0.256 0.000 1.570 51 Y CB 0.022 38.305 38.460 -0.295 0.000 1.558 51 Y HN 0.504 nan 8.280 nan 0.000 0.557 52 S N -0.597 115.048 115.700 -0.092 0.000 2.570 52 S HA 0.350 4.820 4.470 0.000 0.000 0.286 52 S C -1.581 172.818 174.600 -0.334 0.000 1.143 52 S CA -0.863 57.281 58.200 -0.093 0.000 0.921 52 S CB 0.334 63.544 63.200 0.016 0.000 1.108 52 S HN 0.456 nan 8.310 nan 0.000 0.456 53 F N 1.573 121.411 119.950 -0.186 0.000 2.541 53 F HA 0.156 4.683 4.527 0.000 0.000 0.378 53 F C 1.175 176.935 175.800 -0.065 0.000 1.068 53 F CA -0.044 57.863 58.000 -0.156 0.000 1.199 53 F CB 0.176 39.083 39.000 -0.155 0.000 1.091 53 F HN 0.424 nan 8.300 nan 0.000 0.555 54 C N 3.086 122.337 119.300 -0.081 0.000 2.593 54 C HA 0.125 4.585 4.460 0.000 0.000 0.409 54 C C 1.069 176.115 174.990 0.093 0.000 1.304 54 C CA -0.554 58.498 59.018 0.056 0.000 2.007 54 C CB 0.369 28.198 27.740 0.148 0.000 2.614 54 C HN 0.817 nan 8.230 nan 0.000 0.585 55 S N 4.512 120.284 115.700 0.120 0.000 4.183 55 S HA 0.257 4.727 4.470 0.000 0.000 0.195 55 S C -0.167 174.479 174.600 0.077 0.000 1.421 55 S CA -0.545 57.705 58.200 0.082 0.000 0.920 55 S CB -1.003 62.249 63.200 0.086 0.000 1.525 55 S HN 0.472 nan 8.310 nan 0.000 0.447 56 I N 3.297 123.908 120.570 0.068 0.000 2.452 56 I HA 0.242 4.412 4.170 0.000 0.000 0.287 56 I C 1.448 177.583 176.117 0.030 0.000 1.079 56 I CA 0.804 62.174 61.300 0.116 0.000 1.387 56 I CB 0.219 38.299 38.000 0.133 0.000 1.404 56 I HN 0.621 nan 8.210 nan 0.000 0.522 57 S N 3.960 119.689 115.700 0.049 0.000 2.115 57 S HA -0.254 4.216 4.470 0.000 0.000 0.227 57 S C 1.273 175.857 174.600 -0.026 0.000 1.127 57 S CA 1.923 60.129 58.200 0.010 0.000 1.645 57 S CB -1.235 61.970 63.200 0.008 0.000 2.159 57 S HN 1.385 nan 8.310 nan 0.000 0.584 58 G N 0.468 109.237 108.800 -0.053 0.000 3.288 58 G HA2 0.041 4.001 3.960 0.000 0.000 0.219 58 G HA3 0.041 4.001 3.960 0.000 0.000 0.219 58 G C -0.478 174.362 174.900 -0.100 0.000 0.944 58 G CA 0.309 45.372 45.100 -0.061 0.000 0.854 58 G HN 0.896 nan 8.290 nan 0.000 0.632 59 K N -0.107 120.188 120.400 -0.176 0.000 2.400 59 K HA 0.801 5.121 4.320 0.000 0.000 0.246 59 K C -3.074 173.344 176.600 -0.303 0.000 0.995 59 K CA -2.083 53.997 56.287 -0.345 0.000 0.840 59 K CB 3.541 35.614 32.500 -0.711 0.000 1.293 59 K HN -0.056 nan 8.250 nan 0.000 0.445 60 P HA 0.203 nan 4.420 nan 0.000 0.198 60 P C -1.836 175.501 177.300 0.063 0.000 1.881 60 P CA -0.238 62.860 63.100 -0.004 0.000 1.084 60 P CB -0.616 31.230 31.700 0.242 0.000 1.818 61 Y N -0.749 119.559 120.300 0.013 0.000 2.673 61 Y HA 0.493 5.043 4.550 0.000 0.000 0.357 61 Y C -1.577 174.311 175.900 -0.020 0.000 1.211 61 Y CA -2.390 55.653 58.100 -0.094 0.000 1.307 61 Y CB -0.559 37.830 38.460 -0.118 0.000 1.384 61 Y HN -0.030 nan 8.280 nan 0.000 0.499 62 F N -0.045 120.053 119.950 0.247 0.000 2.518 62 F HA 0.974 5.501 4.527 0.000 0.000 0.338 62 F C -0.089 175.851 175.800 0.233 0.000 1.065 62 F CA -1.181 56.929 58.000 0.183 0.000 1.012 62 F CB 1.018 40.062 39.000 0.074 0.000 1.297 62 F HN 0.515 nan 8.300 nan 0.000 0.489 63 E N -0.546 119.888 120.200 0.390 0.000 2.259 63 E HA 0.741 5.091 4.350 0.000 0.000 0.257 63 E C -1.452 175.348 176.600 0.333 0.000 0.998 63 E CA -0.932 55.626 56.400 0.263 0.000 0.866 63 E CB 2.141 31.957 29.700 0.194 0.000 1.220 63 E HN 0.500 nan 8.360 nan 0.000 0.415 64 V N 1.173 121.255 119.914 0.280 0.000 2.568 64 V HA 0.329 4.449 4.120 0.000 0.000 0.276 64 V C -0.608 175.609 176.094 0.205 0.000 1.002 64 V CA -0.910 61.589 62.300 0.331 0.000 0.879 64 V CB 0.820 32.941 31.823 0.496 0.000 1.040 64 V HN 0.795 nan 8.190 nan 0.000 0.457 65 T N -0.374 114.271 114.554 0.151 0.000 2.948 65 T HA 0.387 4.737 4.350 0.000 0.000 0.285 65 T C 0.642 175.389 174.700 0.079 0.000 1.019 65 T CA -0.746 61.413 62.100 0.099 0.000 1.013 65 T CB 1.443 70.357 68.868 0.076 0.000 1.117 65 T HN 0.649 nan 8.240 nan 0.000 0.533 66 N N -0.224 118.507 118.700 0.050 0.000 2.484 66 N HA 0.048 4.788 4.740 0.000 0.000 0.245 66 N C -0.176 175.349 175.510 0.025 0.000 1.184 66 N CA -0.488 52.579 53.050 0.029 0.000 0.884 66 N CB -0.193 38.303 38.487 0.016 0.000 1.182 66 N HN 0.732 nan 8.380 nan 0.000 0.493 67 T N -3.305 111.270 114.554 0.034 0.000 3.488 67 T HA 0.201 4.551 4.350 0.000 0.000 0.312 67 T C 0.631 175.351 174.700 0.033 0.000 0.931 67 T CA -0.415 61.702 62.100 0.028 0.000 0.982 67 T CB 0.290 69.174 68.868 0.027 0.000 1.198 67 T HN 0.049 nan 8.240 nan 0.000 0.545 68 S N 0.902 116.628 115.700 0.044 0.000 2.582 68 S HA 0.695 5.165 4.470 0.000 0.000 0.159 68 S C 1.771 176.393 174.600 0.037 0.000 0.918 68 S CA 0.679 58.907 58.200 0.047 0.000 1.287 68 S CB -0.375 62.868 63.200 0.071 0.000 0.667 68 S HN 0.891 nan 8.310 nan 0.000 0.462 69 G N 1.465 110.291 108.800 0.044 0.000 3.226 69 G HA2 -0.293 3.667 3.960 0.000 0.000 0.270 69 G HA3 -0.293 3.667 3.960 0.000 0.000 0.270 69 G C 0.445 175.370 174.900 0.042 0.000 1.592 69 G CA 0.572 45.690 45.100 0.029 0.000 1.055 69 G HN 0.438 nan 8.290 nan 0.000 0.582 70 D N 1.840 122.257 120.400 0.028 0.000 2.088 70 D HA 0.057 4.697 4.640 0.000 0.000 0.191 70 D C 1.389 177.759 176.300 0.116 0.000 0.992 70 D CA 1.310 55.333 54.000 0.037 0.000 0.831 70 D CB -0.345 40.461 40.800 0.011 0.000 0.973 70 D HN 0.575 nan 8.370 nan 0.000 0.447 71 E N 1.493 121.738 120.200 0.075 0.000 2.598 71 E HA -0.061 4.289 4.350 0.000 0.000 0.273 71 E C -2.024 174.592 176.600 0.027 0.000 1.029 71 E CA -0.272 56.159 56.400 0.051 0.000 0.985 71 E CB -0.204 29.502 29.700 0.009 0.000 0.988 71 E HN 0.263 nan 8.360 nan 0.000 0.460 72 P HA 0.032 nan 4.420 nan 0.000 0.274 72 P C 0.277 177.331 177.300 -0.410 0.000 1.237 72 P CA -0.210 62.540 63.100 -0.583 0.000 0.793 72 P CB 0.907 32.323 31.700 -0.474 0.000 0.977 73 L N 1.218 122.119 121.223 -0.537 0.000 2.362 73 L HA 0.442 4.782 4.340 0.000 0.000 0.204 73 L C 0.158 176.827 176.870 -0.335 0.000 1.060 73 L CA 0.989 55.602 54.840 -0.379 0.000 0.827 73 L CB -0.059 41.714 42.059 -0.477 0.000 1.027 73 L HN 0.324 nan 8.230 nan 0.000 0.474 74 F N 0.097 119.687 119.950 -0.599 0.000 2.596 74 F HA 0.583 5.110 4.527 0.000 0.000 0.311 74 F C -0.979 174.656 175.800 -0.276 0.000 1.116 74 F CA -0.657 57.084 58.000 -0.432 0.000 0.957 74 F CB 1.096 39.728 39.000 -0.614 0.000 1.250 74 F HN -0.019 nan 8.300 nan 0.000 0.444 75 Q N 5.975 125.355 119.800 -0.700 0.000 2.391 75 Q HA 0.802 5.142 4.340 0.000 0.000 0.279 75 Q C -1.899 173.798 176.000 -0.505 0.000 1.028 75 Q CA -0.950 54.541 55.803 -0.520 0.000 0.836 75 Q CB 2.940 31.526 28.738 -0.254 0.000 1.414 75 Q HN 0.844 nan 8.270 nan 0.000 0.397 76 M N 0.343 119.782 119.600 -0.268 0.000 2.484 76 M HA 0.390 4.870 4.480 0.000 0.000 0.292 76 M C -1.887 174.370 176.300 -0.073 0.000 1.123 76 M CA -0.806 54.395 55.300 -0.166 0.000 0.910 76 M CB 1.523 33.955 32.600 -0.279 0.000 1.782 76 M HN 0.232 nan 8.290 nan 0.000 0.512 77 D N 2.981 123.307 120.400 -0.124 0.000 2.359 77 D HA 0.216 4.856 4.640 0.000 0.000 0.250 77 D C 0.115 176.311 176.300 -0.175 0.000 1.264 77 D CA -0.064 53.757 54.000 -0.297 0.000 0.911 77 D CB 1.129 41.734 40.800 -0.324 0.000 1.056 77 D HN 0.619 nan 8.370 nan 0.000 0.499 78 V N 2.521 122.360 119.914 -0.126 0.000 2.624 78 V HA -0.080 4.040 4.120 0.000 0.000 0.240 78 V C 0.797 176.856 176.094 -0.058 0.000 1.041 78 V CA 0.693 62.975 62.300 -0.030 0.000 1.237 78 V CB -1.154 30.723 31.823 0.090 0.000 1.155 78 V HN 0.372 nan 8.190 nan 0.000 0.479 79 S N 3.159 118.813 115.700 -0.076 0.000 2.566 79 S HA 0.538 5.008 4.470 0.000 0.000 0.273 79 S C 0.007 174.540 174.600 -0.113 0.000 1.157 79 S CA -0.773 57.377 58.200 -0.083 0.000 0.938 79 S CB 1.390 64.565 63.200 -0.040 0.000 1.087 79 S HN 0.405 nan 8.310 nan 0.000 0.474 80 L N 3.467 124.574 121.223 -0.194 0.000 3.033 80 L HA 0.115 4.455 4.340 0.000 0.000 0.261 80 L C 1.178 177.960 176.870 -0.146 0.000 1.153 80 L CA 1.057 55.787 54.840 -0.183 0.000 0.888 80 L CB -0.896 41.017 42.059 -0.244 0.000 1.136 80 L HN 0.553 nan 8.230 nan 0.000 0.447 81 S N -1.690 113.950 115.700 -0.099 0.000 2.998 81 S HA 0.405 4.875 4.470 0.000 0.000 0.256 81 S C 0.602 175.193 174.600 -0.015 0.000 0.970 81 S CA -0.156 57.997 58.200 -0.079 0.000 1.238 81 S CB 0.465 63.591 63.200 -0.124 0.000 1.170 81 S HN 0.318 nan 8.310 nan 0.000 0.663 82 A N 1.347 124.160 122.820 -0.012 0.000 2.407 82 A HA 0.779 5.099 4.320 0.000 0.000 0.248 82 A C 1.581 179.192 177.584 0.045 0.000 1.082 82 A CA 0.327 52.365 52.037 0.001 0.000 0.785 82 A CB -0.027 18.962 19.000 -0.018 0.000 1.020 82 A HN 0.503 nan 8.150 nan 0.000 0.489 83 A N 1.687 124.533 122.820 0.042 0.000 1.883 83 A HA -0.292 4.028 4.320 0.000 0.000 0.222 83 A C 1.871 179.526 177.584 0.117 0.000 1.339 83 A CA 2.438 54.510 52.037 0.058 0.000 0.692 83 A CB -0.916 18.103 19.000 0.033 0.000 0.845 83 A HN 0.885 nan 8.150 nan 0.000 0.467 84 E N 0.225 120.517 120.200 0.154 0.000 2.049 84 E HA -0.189 4.161 4.350 0.000 0.000 0.198 84 E C 1.579 178.303 176.600 0.206 0.000 1.007 84 E CA 1.275 57.816 56.400 0.234 0.000 0.809 84 E CB -0.857 29.091 29.700 0.413 0.000 0.749 84 E HN 0.638 nan 8.360 nan 0.000 0.450 85 L N 2.223 123.548 121.223 0.170 0.000 2.747 85 L HA -0.001 4.339 4.340 0.000 0.000 0.248 85 L C 2.130 179.038 176.870 0.063 0.000 1.191 85 L CA 0.103 55.003 54.840 0.101 0.000 1.003 85 L CB -0.700 41.398 42.059 0.066 0.000 1.235 85 L HN 0.205 nan 8.230 nan 0.000 0.426 86 H N -0.020 119.050 119.070 0.001 0.000 2.344 86 H HA 0.051 4.607 4.556 0.000 0.000 0.307 86 H C 1.851 177.160 175.328 -0.032 0.000 1.057 86 H CA 1.439 57.470 56.048 -0.028 0.000 1.373 86 H CB 0.121 29.874 29.762 -0.015 0.000 1.421 86 H HN 0.276 nan 8.280 nan 0.000 0.532 87 G N 1.154 110.007 108.800 0.088 0.000 2.650 87 G HA2 -0.070 3.890 3.960 0.000 0.000 0.214 87 G HA3 -0.070 3.890 3.960 0.000 0.000 0.214 87 G C 0.489 175.355 174.900 -0.055 0.000 1.136 87 G CA 0.563 45.635 45.100 -0.046 0.000 0.789 87 G HN 0.604 nan 8.290 nan 0.000 0.536 88 T N -2.189 112.342 114.554 -0.039 0.000 2.903 88 T HA 0.049 4.399 4.350 0.000 0.000 0.314 88 T C 1.007 175.686 174.700 -0.036 0.000 1.078 88 T CA -0.375 61.705 62.100 -0.033 0.000 1.114 88 T CB 1.195 70.022 68.868 -0.068 0.000 0.987 88 T HN 0.226 nan 8.240 nan 0.000 0.548 89 Y N 2.622 122.855 120.300 -0.112 0.000 2.049 89 Y HA -0.201 4.349 4.550 0.000 0.000 0.277 89 Y C 2.687 178.509 175.900 -0.130 0.000 1.143 89 Y CA 2.299 60.331 58.100 -0.113 0.000 1.115 89 Y CB -0.739 37.659 38.460 -0.104 0.000 0.975 89 Y HN 0.494 nan 8.280 nan 0.000 0.487 90 V N 0.760 120.669 119.914 -0.008 0.000 2.363 90 V HA -0.370 3.750 4.120 0.000 0.000 0.254 90 V C 2.045 178.065 176.094 -0.125 0.000 1.074 90 V CA 2.553 64.781 62.300 -0.120 0.000 1.069 90 V CB -1.204 30.473 31.823 -0.242 0.000 0.659 90 V HN 0.582 nan 8.190 nan 0.000 0.455 91 A N -1.217 121.516 122.820 -0.144 0.000 1.935 91 A HA -0.011 4.309 4.320 0.000 0.000 0.214 91 A C 2.376 179.828 177.584 -0.219 0.000 1.178 91 A CA 1.562 53.506 52.037 -0.155 0.000 0.640 91 A CB -0.573 18.341 19.000 -0.144 0.000 0.825 91 A HN 0.577 nan 8.150 nan 0.000 0.447 92 S N -0.329 115.211 115.700 -0.266 0.000 2.453 92 S HA 0.021 4.491 4.470 0.000 0.000 0.231 92 S C 1.766 176.102 174.600 -0.441 0.000 1.005 92 S CA 0.700 58.698 58.200 -0.337 0.000 0.949 92 S CB -0.292 62.729 63.200 -0.300 0.000 0.774 92 S HN 0.526 nan 8.310 nan 0.000 0.510 93 L N 1.242 122.236 121.223 -0.381 0.000 1.988 93 L HA -0.140 4.200 4.340 0.000 0.000 0.207 93 L C 2.240 179.056 176.870 -0.089 0.000 1.071 93 L CA 1.303 55.988 54.840 -0.258 0.000 0.744 93 L CB -0.749 41.192 42.059 -0.197 0.000 0.893 93 L HN 0.275 nan 8.230 nan 0.000 0.433 94 S N 0.439 116.148 115.700 0.015 0.000 2.408 94 S HA -0.281 4.189 4.470 0.000 0.000 0.241 94 S C 1.697 176.425 174.600 0.213 0.000 1.080 94 S CA 1.917 60.207 58.200 0.149 0.000 1.109 94 S CB -0.855 62.338 63.200 -0.011 0.000 0.966 94 S HN 0.714 nan 8.310 nan 0.000 0.449 95 S N 0.728 116.349 115.700 -0.131 0.000 2.641 95 S HA 0.072 4.542 4.470 0.000 0.000 0.239 95 S C 1.000 175.580 174.600 -0.034 0.000 0.972 95 S CA 0.466 58.605 58.200 -0.102 0.000 0.954 95 S CB -0.838 62.217 63.200 -0.241 0.000 0.767 95 S HN 0.562 nan 8.310 nan 0.000 0.539 96 F N 0.215 120.188 119.950 0.038 0.000 2.776 96 F HA 0.367 4.894 4.527 0.000 0.000 0.300 96 F C 0.792 176.298 175.800 -0.490 0.000 1.116 96 F CA -0.507 57.297 58.000 -0.328 0.000 1.375 96 F CB 0.060 38.614 39.000 -0.744 0.000 1.109 96 F HN 0.167 nan 8.300 nan 0.000 0.585 97 F N -1.063 119.047 119.950 0.266 0.000 2.977 97 F HA 0.684 5.211 4.527 0.000 0.000 0.317 97 F C 1.105 177.045 175.800 0.233 0.000 1.425 97 F CA -0.452 57.678 58.000 0.215 0.000 1.038 97 F CB -0.189 38.912 39.000 0.168 0.000 1.797 97 F HN -0.382 nan 8.300 nan 0.000 0.442 98 A N -1.450 121.640 122.820 0.451 0.000 2.574 98 A HA 0.362 4.682 4.320 0.000 0.000 0.170 98 A C -0.320 177.418 177.584 0.257 0.000 1.617 98 A CA 0.112 52.342 52.037 0.322 0.000 1.189 98 A CB 0.274 19.400 19.000 0.210 0.000 1.496 98 A HN 0.568 nan 8.150 nan 0.000 0.505 99 Q N -0.784 119.118 119.800 0.169 0.000 2.379 99 Q HA 0.592 4.932 4.340 0.000 0.000 0.278 99 Q C -1.669 174.335 176.000 0.007 0.000 1.068 99 Q CA -0.871 54.963 55.803 0.052 0.000 0.816 99 Q CB 2.487 31.150 28.738 -0.126 0.000 1.387 99 Q HN 0.564 nan 8.270 nan 0.000 0.413 100 Y N -1.541 118.741 120.300 -0.030 0.000 2.553 100 Y HA 0.733 5.283 4.550 0.000 0.000 0.347 100 Y C -1.151 174.760 175.900 0.018 0.000 1.019 100 Y CA -1.186 56.795 58.100 -0.198 0.000 1.032 100 Y CB 1.860 40.090 38.460 -0.384 0.000 1.284 100 Y HN 0.620 nan 8.280 nan 0.000 0.466 101 R N 2.502 122.987 120.500 -0.025 0.000 2.818 101 R HA 0.609 4.949 4.340 0.000 0.000 0.258 101 R C -1.668 174.739 176.300 0.179 0.000 1.797 101 R CA -0.234 55.915 56.100 0.082 0.000 1.532 101 R CB 0.563 30.753 30.300 -0.183 0.000 1.413 101 R HN 1.249 nan 8.270 nan 0.000 0.622 102 G N 0.678 109.614 108.800 0.226 0.000 2.720 102 G HA2 0.350 4.310 3.960 0.000 0.000 0.295 102 G HA3 0.350 4.310 3.960 0.000 0.000 0.295 102 G C -1.250 173.832 174.900 0.304 0.000 1.437 102 G CA -0.650 44.657 45.100 0.345 0.000 0.886 102 G HN 0.301 nan 8.290 nan 0.000 0.509 103 S N 0.532 116.376 115.700 0.241 0.000 2.541 103 S HA 0.758 5.228 4.470 0.000 0.000 0.283 103 S C 0.010 174.638 174.600 0.046 0.000 1.196 103 S CA -0.761 57.495 58.200 0.094 0.000 1.062 103 S CB 1.701 64.928 63.200 0.044 0.000 1.009 103 S HN 0.542 nan 8.310 nan 0.000 0.502 104 L N 2.023 123.230 121.223 -0.026 0.000 2.334 104 L HA 0.573 4.913 4.340 0.000 0.000 0.270 104 L C -0.488 176.328 176.870 -0.091 0.000 1.018 104 L CA -0.993 53.785 54.840 -0.104 0.000 0.811 104 L CB 1.366 43.398 42.059 -0.045 0.000 1.271 104 L HN 0.656 nan 8.230 nan 0.000 0.443 105 N N 0.925 119.485 118.700 -0.233 0.000 2.292 105 N HA 0.651 5.391 4.740 0.000 0.000 0.303 105 N C -1.389 173.904 175.510 -0.361 0.000 1.140 105 N CA -0.382 52.573 53.050 -0.158 0.000 0.788 105 N CB 2.079 40.448 38.487 -0.196 0.000 1.361 105 N HN 0.201 nan 8.380 nan 0.000 0.489 106 F N 0.109 119.935 119.950 -0.206 0.000 2.588 106 F HA 0.465 4.992 4.527 0.000 0.000 0.310 106 F C -0.385 175.150 175.800 -0.443 0.000 1.082 106 F CA -0.816 56.989 58.000 -0.324 0.000 0.929 106 F CB 1.720 40.547 39.000 -0.289 0.000 1.254 106 F HN 0.178 nan 8.300 nan 0.000 0.455 107 N N 2.049 120.488 118.700 -0.434 0.000 2.346 107 N HA 0.406 5.146 4.740 0.000 0.000 0.289 107 N C -1.572 173.652 175.510 -0.478 0.000 1.027 107 N CA -0.528 52.312 53.050 -0.350 0.000 0.864 107 N CB 1.404 39.797 38.487 -0.157 0.000 1.370 107 N HN 0.295 nan 8.380 nan 0.000 0.481 108 F N 1.867 121.838 119.950 0.035 0.000 2.303 108 F HA 0.417 4.944 4.527 0.000 0.000 0.368 108 F C 0.540 176.478 175.800 0.229 0.000 1.105 108 F CA -0.759 57.328 58.000 0.145 0.000 1.153 108 F CB 0.639 39.754 39.000 0.192 0.000 1.362 108 F HN 0.227 nan 8.300 nan 0.000 0.511 109 I N 4.262 125.003 120.570 0.284 0.000 2.278 109 I HA 0.022 4.192 4.170 0.000 0.000 0.296 109 I C -0.095 176.194 176.117 0.288 0.000 1.121 109 I CA -0.195 61.264 61.300 0.264 0.000 1.267 109 I CB -0.291 37.818 38.000 0.182 0.000 1.447 109 I HN 0.387 nan 8.210 nan 0.000 0.509 110 F N 6.589 126.693 119.950 0.256 0.000 2.467 110 F HA 0.128 4.655 4.527 0.000 0.000 0.362 110 F C 1.474 177.323 175.800 0.081 0.000 1.090 110 F CA -0.025 58.093 58.000 0.196 0.000 1.202 110 F CB 0.985 40.129 39.000 0.241 0.000 1.113 110 F HN 0.537 nan 8.300 nan 0.000 0.541 111 T N 2.166 116.363 114.554 -0.595 0.000 3.134 111 T HA 0.360 4.710 4.350 0.000 0.000 0.260 111 T C 0.766 175.166 174.700 -0.500 0.000 1.027 111 T CA -0.036 61.812 62.100 -0.421 0.000 0.913 111 T CB -0.522 68.142 68.868 -0.339 0.000 1.046 111 T HN 0.678 nan 8.240 nan 0.000 0.553 112 G N 1.145 109.403 108.800 -0.904 0.000 2.569 112 G HA2 0.530 4.490 3.960 0.000 0.000 0.249 112 G HA3 0.530 4.490 3.960 0.000 0.000 0.249 112 G C 0.438 175.360 174.900 0.037 0.000 1.216 112 G CA -0.428 44.472 45.100 -0.333 0.000 0.845 112 G HN 0.728 nan 8.290 nan 0.000 0.568 113 A N -0.058 122.780 122.820 0.029 0.000 2.653 113 A HA 0.324 4.644 4.320 0.000 0.000 0.227 113 A C 1.853 179.487 177.584 0.084 0.000 1.066 113 A CA 0.940 53.002 52.037 0.042 0.000 0.771 113 A CB -0.042 18.977 19.000 0.032 0.000 0.980 113 A HN 1.950 nan 8.150 nan 0.000 0.507 114 A N 1.391 124.243 122.820 0.054 0.000 2.235 114 A HA 0.391 4.711 4.320 0.000 0.000 0.208 114 A C 1.577 179.184 177.584 0.038 0.000 1.172 114 A CA 1.378 53.449 52.037 0.056 0.000 0.786 114 A CB -0.472 18.551 19.000 0.039 0.000 0.804 114 A HN 1.914 nan 8.150 nan 0.000 0.479 115 A N -1.107 121.733 122.820 0.034 0.000 2.465 115 A HA 0.460 4.780 4.320 0.000 0.000 0.255 115 A C 0.627 178.220 177.584 0.014 0.000 1.274 115 A CA 0.150 52.197 52.037 0.016 0.000 0.920 115 A CB 0.045 19.051 19.000 0.011 0.000 1.033 115 A HN 0.200 nan 8.150 nan 0.000 0.516 116 T N 0.440 115.016 114.554 0.038 0.000 2.885 116 T HA 0.558 4.908 4.350 0.000 0.000 0.285 116 T C -0.567 174.100 174.700 -0.055 0.000 1.019 116 T CA -0.288 61.835 62.100 0.039 0.000 1.010 116 T CB 1.526 70.493 68.868 0.164 0.000 1.022 116 T HN 0.318 nan 8.240 nan 0.000 0.466 117 K N 0.476 120.788 120.400 -0.147 0.000 2.469 117 K HA 0.733 5.053 4.320 0.000 0.000 0.254 117 K C -0.037 176.334 176.600 -0.381 0.000 0.939 117 K CA -0.761 55.342 56.287 -0.307 0.000 0.812 117 K CB 2.081 34.452 32.500 -0.215 0.000 1.301 117 K HN 0.547 nan 8.250 nan 0.000 0.433 118 A N 2.203 124.637 122.820 -0.643 0.000 2.295 118 A HA 0.243 4.563 4.320 0.000 0.000 0.193 118 A C -0.250 176.845 177.584 -0.816 0.000 1.512 118 A CA 0.093 51.703 52.037 -0.712 0.000 1.103 118 A CB 0.034 18.499 19.000 -0.892 0.000 1.331 118 A HN 0.849 nan 8.150 nan 0.000 0.501 119 K N -2.783 117.121 120.400 -0.827 0.000 1.970 119 K HA -0.142 4.178 4.320 0.000 0.000 0.407 119 K C -0.125 175.966 176.600 -0.848 0.000 1.724 119 K CA 1.670 57.563 56.287 -0.656 0.000 0.807 119 K CB -1.018 31.258 32.500 -0.374 0.000 1.153 119 K HN 0.709 nan 8.250 nan 0.000 0.789 120 F N -2.496 117.158 119.950 -0.493 0.000 2.339 120 F HA 0.156 4.683 4.527 0.000 0.000 0.319 120 F C -1.713 173.849 175.800 -0.397 0.000 0.994 120 F CA -0.929 56.745 58.000 -0.543 0.000 0.892 120 F CB 0.244 38.570 39.000 -1.123 0.000 3.889 120 F HN 0.445 nan 8.300 nan 0.000 0.211 121 L N 2.865 124.063 121.223 -0.041 0.000 2.565 121 L HA 0.808 5.148 4.340 0.000 0.000 0.261 121 L C -2.066 174.806 176.870 0.004 0.000 0.932 121 L CA -0.499 54.321 54.840 -0.033 0.000 0.878 121 L CB 1.914 43.907 42.059 -0.110 0.000 1.333 121 L HN 0.496 nan 8.230 nan 0.000 0.409 122 V N 4.318 124.246 119.914 0.024 0.000 2.850 122 V HA 1.027 5.147 4.120 0.000 0.000 0.315 122 V C -0.480 175.639 176.094 0.042 0.000 1.064 122 V CA 0.384 62.681 62.300 -0.005 0.000 0.979 122 V CB 1.887 33.648 31.823 -0.103 0.000 1.039 122 V HN 1.090 nan 8.190 nan 0.000 0.452 123 A N 4.491 127.446 122.820 0.225 0.000 2.540 123 A HA 0.696 5.016 4.320 0.000 0.000 0.297 123 A C -1.680 176.213 177.584 0.514 0.000 1.056 123 A CA -0.402 51.851 52.037 0.360 0.000 0.700 123 A CB 1.328 20.498 19.000 0.284 0.000 1.280 123 A HN 1.152 nan 8.150 nan 0.000 0.398 124 F N 3.032 123.224 119.950 0.403 0.000 2.411 124 F HA 0.642 5.169 4.527 0.000 0.000 0.352 124 F C -0.804 175.155 175.800 0.266 0.000 1.123 124 F CA -1.087 57.110 58.000 0.328 0.000 1.044 124 F CB 1.691 40.880 39.000 0.314 0.000 1.135 124 F HN 0.298 nan 8.300 nan 0.000 0.461 125 V N 9.096 128.984 119.914 -0.044 0.000 2.313 125 V HA 0.339 4.459 4.120 0.000 0.000 0.278 125 V C -2.001 173.986 176.094 -0.178 0.000 1.017 125 V CA -1.788 60.481 62.300 -0.052 0.000 0.823 125 V CB 0.997 32.869 31.823 0.082 0.000 1.010 125 V HN 0.622 nan 8.190 nan 0.000 0.443 126 P HA 0.164 nan 4.420 nan 0.000 0.270 126 P C -2.558 174.796 177.300 0.091 0.000 1.223 126 P CA -1.399 61.538 63.100 -0.272 0.000 0.785 126 P CB -0.157 31.453 31.700 -0.150 0.000 0.923 127 P HA 0.013 nan 4.420 nan 0.000 0.267 127 P C -0.026 177.418 177.300 0.240 0.000 1.209 127 P CA 0.964 64.128 63.100 0.107 0.000 0.763 127 P CB 0.750 32.410 31.700 -0.068 0.000 0.816 128 H N 0.612 119.816 119.070 0.224 0.000 3.582 128 H HA 0.003 4.559 4.556 0.000 0.000 0.110 128 H C 0.556 175.975 175.328 0.150 0.000 1.280 128 H CA 0.195 56.325 56.048 0.136 0.000 1.036 128 H CB 0.054 29.867 29.762 0.085 0.000 0.848 128 H HN 0.312 nan 8.280 nan 0.000 0.182 129 S N 0.631 116.562 115.700 0.384 0.000 2.592 129 S HA 0.431 4.901 4.470 0.000 0.000 0.247 129 S C 0.680 175.384 174.600 0.173 0.000 1.322 129 S CA 0.369 58.688 58.200 0.199 0.000 0.973 129 S CB 0.024 63.237 63.200 0.021 0.000 0.971 129 S HN 0.566 nan 8.310 nan 0.000 0.545 130 A N -0.268 122.573 122.820 0.034 0.000 2.985 130 A HA 0.674 4.994 4.320 0.000 0.000 0.303 130 A C 0.178 177.668 177.584 -0.157 0.000 1.048 130 A CA 0.110 52.175 52.037 0.046 0.000 1.016 130 A CB -1.001 18.032 19.000 0.056 0.000 1.118 130 A HN 1.870 nan 8.150 nan 0.000 0.529 131 A N 0.764 123.233 122.820 -0.585 0.000 1.937 131 A HA 0.033 4.353 4.320 0.000 0.000 0.245 131 A C -2.454 174.848 177.584 -0.471 0.000 1.310 131 A CA -0.161 51.356 52.037 -0.866 0.000 0.668 131 A CB -1.776 16.895 19.000 -0.548 0.000 1.247 131 A HN 0.556 nan 8.150 nan 0.000 0.260 132 P HA 0.273 nan 4.420 nan 0.000 0.269 132 P C -0.054 177.167 177.300 -0.132 0.000 1.209 132 P CA 0.244 63.217 63.100 -0.212 0.000 0.776 132 P CB 0.453 32.052 31.700 -0.169 0.000 0.876 133 K N 0.465 120.826 120.400 -0.064 0.000 2.896 133 K HA 0.337 4.657 4.320 0.000 0.000 0.210 133 K C -0.305 176.333 176.600 0.063 0.000 1.116 133 K CA -0.427 55.855 56.287 -0.009 0.000 1.050 133 K CB 0.403 32.876 32.500 -0.046 0.000 0.812 133 K HN 0.503 nan 8.250 nan 0.000 0.462 134 T N -2.410 112.195 114.554 0.085 0.000 3.087 134 T HA 0.161 4.511 4.350 0.000 0.000 0.351 134 T C 0.618 175.121 174.700 -0.328 0.000 1.520 134 T CA -1.240 60.860 62.100 0.000 0.000 1.111 134 T CB 1.578 70.404 68.868 -0.069 0.000 1.353 134 T HN 0.236 nan 8.240 nan 0.000 0.481 135 R N 1.676 121.745 120.500 -0.719 0.000 2.091 135 R HA -0.148 4.192 4.340 0.000 0.000 0.238 135 R C 0.834 176.838 176.300 -0.494 0.000 1.136 135 R CA 1.901 57.373 56.100 -1.046 0.000 0.959 135 R CB -0.947 28.802 30.300 -0.918 0.000 0.856 135 R HN 0.675 nan 8.270 nan 0.000 0.437 136 D N 0.916 121.132 120.400 -0.306 0.000 2.254 136 D HA -0.191 4.449 4.640 0.000 0.000 0.201 136 D C 1.564 177.767 176.300 -0.162 0.000 0.998 136 D CA 1.637 55.523 54.000 -0.190 0.000 0.885 136 D CB 0.005 40.728 40.800 -0.129 0.000 0.915 136 D HN 0.595 nan 8.370 nan 0.000 0.460 137 E N 0.051 120.146 120.200 -0.175 0.000 2.102 137 E HA 0.046 4.396 4.350 0.000 0.000 0.190 137 E C 2.146 178.663 176.600 -0.139 0.000 0.971 137 E CA 0.430 56.751 56.400 -0.132 0.000 0.821 137 E CB 0.089 29.722 29.700 -0.112 0.000 0.777 137 E HN 0.132 nan 8.360 nan 0.000 0.460 138 A N 2.389 125.085 122.820 -0.207 0.000 1.929 138 A HA -0.118 4.202 4.320 0.000 0.000 0.216 138 A C 2.245 179.766 177.584 -0.105 0.000 1.176 138 A CA 1.104 53.047 52.037 -0.156 0.000 0.628 138 A CB -0.556 18.350 19.000 -0.156 0.000 0.816 138 A HN 0.286 nan 8.150 nan 0.000 0.444 139 M N -0.002 119.475 119.600 -0.204 0.000 2.435 139 M HA -0.073 4.407 4.480 0.000 0.000 0.262 139 M C 1.608 178.019 176.300 0.186 0.000 1.065 139 M CA 2.035 57.273 55.300 -0.104 0.000 1.076 139 M CB -0.829 31.581 32.600 -0.316 0.000 1.403 139 M HN 0.317 nan 8.290 nan 0.000 0.454 140 A N 0.284 123.136 122.820 0.054 0.000 2.252 140 A HA 0.154 4.474 4.320 0.000 0.000 0.207 140 A C 0.759 178.378 177.584 0.058 0.000 1.194 140 A CA 0.364 52.428 52.037 0.046 0.000 0.809 140 A CB -0.798 18.197 19.000 -0.008 0.000 0.814 140 A HN 0.699 nan 8.150 nan 0.000 0.482 141 C N -1.454 117.912 119.300 0.110 0.000 2.857 141 C HA 0.617 5.077 4.460 0.000 0.000 0.397 141 C C 0.388 175.475 174.990 0.161 0.000 1.558 141 C CA -1.139 57.946 59.018 0.112 0.000 1.694 141 C CB 0.468 28.272 27.740 0.106 0.000 2.120 141 C HN 0.490 nan 8.230 nan 0.000 0.475 142 I N 2.810 123.502 120.570 0.205 0.000 2.436 142 I HA 0.350 4.520 4.170 0.000 0.000 0.289 142 I C 0.252 176.576 176.117 0.345 0.000 1.083 142 I CA 0.716 62.161 61.300 0.241 0.000 1.372 142 I CB -0.396 37.809 38.000 0.342 0.000 1.408 142 I HN 0.800 nan 8.210 nan 0.000 0.516 143 H N 4.202 123.371 119.070 0.164 0.000 3.008 143 H HA 0.893 5.449 4.556 0.000 0.000 0.354 143 H C -1.819 173.464 175.328 -0.076 0.000 1.252 143 H CA -1.294 54.769 56.048 0.025 0.000 1.117 143 H CB 2.044 31.811 29.762 0.009 0.000 1.857 143 H HN 0.716 nan 8.280 nan 0.000 0.547 144 A N 1.521 124.346 122.820 0.007 0.000 2.475 144 A HA 0.565 4.885 4.320 0.000 0.000 0.301 144 A C -1.253 176.372 177.584 0.069 0.000 1.059 144 A CA -0.652 51.398 52.037 0.023 0.000 0.710 144 A CB 2.063 21.017 19.000 -0.078 0.000 1.288 144 A HN 0.397 nan 8.150 nan 0.000 0.408 145 V N 1.511 121.468 119.914 0.071 0.000 2.513 145 V HA 0.728 4.848 4.120 0.000 0.000 0.299 145 V C -0.720 175.357 176.094 -0.029 0.000 1.035 145 V CA -0.141 62.169 62.300 0.016 0.000 0.889 145 V CB 1.310 33.142 31.823 0.014 0.000 0.988 145 V HN 1.100 nan 8.190 nan 0.000 0.440 146 W N 3.993 125.109 121.300 -0.306 0.000 3.138 146 W HA 0.660 5.320 4.660 0.000 0.000 0.331 146 W C -1.491 174.866 176.519 -0.269 0.000 1.166 146 W CA -0.761 56.340 57.345 -0.407 0.000 1.212 146 W CB 1.363 30.280 29.460 -0.905 0.000 1.399 146 W HN 0.509 nan 8.180 nan 0.000 0.514 147 D N 4.335 124.585 120.400 -0.249 0.000 2.460 147 D HA 0.250 4.890 4.640 0.000 0.000 0.232 147 D C -0.082 176.075 176.300 -0.239 0.000 1.079 147 D CA -0.212 53.586 54.000 -0.336 0.000 0.864 147 D CB 1.624 42.312 40.800 -0.186 0.000 1.048 147 D HN 0.458 nan 8.370 nan 0.000 0.523 148 V N 0.984 120.625 119.914 -0.455 0.000 2.811 148 V HA 0.830 4.950 4.120 0.000 0.000 0.302 148 V C 0.727 176.649 176.094 -0.286 0.000 1.063 148 V CA -0.215 61.895 62.300 -0.316 0.000 1.088 148 V CB 0.882 32.307 31.823 -0.663 0.000 0.982 148 V HN 0.761 nan 8.190 nan 0.000 0.485 149 G N 2.444 111.158 108.800 -0.143 0.000 2.957 149 G HA2 0.339 4.299 3.960 0.000 0.000 0.636 149 G HA3 0.339 4.299 3.960 0.000 0.000 0.636 149 G C -0.611 174.275 174.900 -0.024 0.000 1.401 149 G CA -0.401 44.643 45.100 -0.094 0.000 0.941 149 G HN 1.473 nan 8.290 nan 0.000 0.610 150 L N 0.166 121.393 121.223 0.007 0.000 5.465 150 L HA -0.309 4.031 4.340 0.000 0.000 0.446 150 L C 2.362 179.272 176.870 0.066 0.000 0.961 150 L CA 2.891 57.752 54.840 0.034 0.000 1.155 150 L CB -1.627 40.445 42.059 0.022 0.000 1.456 150 L HN 0.760 nan 8.230 nan 0.000 0.681 151 N N -0.156 118.598 118.700 0.091 0.000 2.048 151 N HA -0.027 4.713 4.740 0.000 0.000 0.193 151 N C 1.162 176.762 175.510 0.150 0.000 1.061 151 N CA 1.577 54.713 53.050 0.144 0.000 0.849 151 N CB -0.240 38.383 38.487 0.226 0.000 1.044 151 N HN 0.436 nan 8.380 nan 0.000 0.429 152 S N -1.764 114.048 115.700 0.186 0.000 3.067 152 S HA 0.176 4.646 4.470 0.000 0.000 0.272 152 S C -0.270 174.475 174.600 0.242 0.000 1.349 152 S CA 0.430 58.751 58.200 0.202 0.000 0.914 152 S CB -1.797 61.488 63.200 0.142 0.000 1.151 152 S HN 0.991 nan 8.310 nan 0.000 0.712 153 A N -0.431 122.570 122.820 0.302 0.000 2.492 153 A HA 0.608 4.928 4.320 0.000 0.000 0.305 153 A C -1.564 176.170 177.584 0.250 0.000 0.896 153 A CA -0.266 51.955 52.037 0.306 0.000 0.550 153 A CB -0.122 19.006 19.000 0.212 0.000 1.464 153 A HN 1.431 nan 8.150 nan 0.000 0.494 154 F N -0.084 119.815 119.950 -0.085 0.000 2.713 154 F HA 0.802 5.329 4.527 0.000 0.000 0.311 154 F C -0.368 175.379 175.800 -0.087 0.000 1.141 154 F CA 0.317 58.145 58.000 -0.286 0.000 0.939 154 F CB 1.832 40.174 39.000 -1.096 0.000 1.325 154 F HN 1.187 nan 8.300 nan 0.000 0.453 155 S N 3.499 118.472 115.700 -1.212 0.000 2.557 155 S HA 0.683 5.153 4.470 0.000 0.000 0.291 155 S C -1.822 172.350 174.600 -0.714 0.000 1.116 155 S CA -0.424 57.356 58.200 -0.700 0.000 0.992 155 S CB 0.696 63.650 63.200 -0.410 0.000 1.028 155 S HN 0.593 nan 8.310 nan 0.000 0.484 156 F N 4.334 124.138 119.950 -0.243 0.000 2.539 156 F HA 0.481 5.008 4.527 0.000 0.000 0.318 156 F C -0.436 175.411 175.800 0.078 0.000 1.135 156 F CA -0.903 57.101 58.000 0.007 0.000 0.915 156 F CB 1.259 40.456 39.000 0.328 0.000 1.176 156 F HN 0.631 nan 8.300 nan 0.000 0.440 157 N N 5.271 123.757 118.700 -0.357 0.000 2.500 157 N HA 0.309 5.049 4.740 0.000 0.000 0.236 157 N C -1.309 173.777 175.510 -0.708 0.000 1.022 157 N CA -0.480 52.335 53.050 -0.392 0.000 0.935 157 N CB 1.162 39.529 38.487 -0.199 0.000 1.147 157 N HN 0.332 nan 8.380 nan 0.000 0.512 158 V N 5.990 125.524 119.914 -0.634 0.000 2.364 158 V HA 0.209 4.329 4.120 0.000 0.000 0.252 158 V C -1.423 174.320 176.094 -0.585 0.000 1.075 158 V CA -1.230 60.576 62.300 -0.823 0.000 1.033 158 V CB -0.454 31.059 31.823 -0.516 0.000 1.116 158 V HN 0.680 nan 8.190 nan 0.000 0.488 159 P HA 0.007 nan 4.420 nan 0.000 0.285 159 P C -0.813 176.477 177.300 -0.017 0.000 1.282 159 P CA -0.262 62.722 63.100 -0.193 0.000 0.778 159 P CB 0.949 32.597 31.700 -0.086 0.000 1.222 160 Y N 0.323 120.625 120.300 0.002 0.000 2.345 160 Y HA 0.370 4.920 4.550 0.000 0.000 0.331 160 Y C -0.612 175.333 175.900 0.076 0.000 0.959 160 Y CA -0.593 57.548 58.100 0.069 0.000 1.204 160 Y CB 0.956 39.440 38.460 0.039 0.000 1.135 160 Y HN 0.378 nan 8.280 nan 0.000 0.477 161 S N 3.618 119.670 115.700 0.586 0.000 2.736 161 S HA 0.790 5.260 4.470 0.000 0.000 0.285 161 S C -1.094 173.689 174.600 0.303 0.000 1.163 161 S CA -0.563 57.823 58.200 0.310 0.000 1.025 161 S CB 1.704 65.060 63.200 0.261 0.000 1.030 161 S HN 0.492 nan 8.310 nan 0.000 0.486 162 S N 2.089 117.885 115.700 0.161 0.000 2.622 162 S HA 0.521 4.992 4.470 0.000 0.000 0.275 162 S C -2.231 172.372 174.600 0.006 0.000 1.112 162 S CA -0.883 57.396 58.200 0.133 0.000 0.837 162 S CB 1.419 64.779 63.200 0.267 0.000 1.082 162 S HN 0.667 nan 8.310 nan 0.000 0.456 163 P HA 0.160 nan 4.420 nan 0.000 0.226 163 P C 0.107 177.375 177.300 -0.053 0.000 1.153 163 P CA 0.391 63.475 63.100 -0.027 0.000 0.777 163 P CB 0.022 31.719 31.700 -0.004 0.000 0.794 164 A N 0.739 123.536 122.820 -0.037 0.000 2.309 164 A HA 0.238 4.558 4.320 0.000 0.000 0.298 164 A C 0.461 177.956 177.584 -0.149 0.000 1.165 164 A CA -0.431 51.577 52.037 -0.049 0.000 0.821 164 A CB 0.362 19.367 19.000 0.007 0.000 1.102 164 A HN -0.151 nan 8.150 nan 0.000 0.500 165 D N 0.468 120.751 120.400 -0.195 0.000 2.350 165 D HA 0.117 4.757 4.640 0.000 0.000 0.216 165 D C -0.557 175.269 176.300 -0.791 0.000 0.968 165 D CA 1.749 55.484 54.000 -0.441 0.000 0.894 165 D CB -0.135 40.449 40.800 -0.358 0.000 0.909 165 D HN 0.474 nan 8.370 nan 0.000 0.520 166 F N -0.682 119.226 119.950 -0.069 0.000 2.619 166 F HA 0.373 4.900 4.527 0.000 0.000 0.308 166 F C -0.032 175.652 175.800 -0.194 0.000 1.097 166 F CA -1.144 56.773 58.000 -0.138 0.000 0.953 166 F CB 1.528 40.441 39.000 -0.145 0.000 1.287 166 F HN -0.369 nan 8.300 nan 0.000 0.446 167 M N 1.294 120.719 119.600 -0.292 0.000 2.826 167 M HA 0.707 5.187 4.480 0.000 0.000 0.288 167 M C -0.584 175.627 176.300 -0.147 0.000 1.141 167 M CA -1.043 54.054 55.300 -0.338 0.000 0.816 167 M CB 1.529 33.735 32.600 -0.658 0.000 1.704 167 M HN 0.597 nan 8.290 nan 0.000 0.497 168 A N 0.675 123.544 122.820 0.082 0.000 2.260 168 A HA 0.495 4.815 4.320 0.000 0.000 0.308 168 A C 0.692 178.504 177.584 0.380 0.000 1.254 168 A CA -0.541 51.635 52.037 0.231 0.000 0.874 168 A CB 0.276 19.386 19.000 0.182 0.000 1.153 168 A HN 0.580 nan 8.150 nan 0.000 0.527 169 V N 2.357 122.494 119.914 0.372 0.000 3.383 169 V HA -0.078 4.042 4.120 0.000 0.000 0.272 169 V C -0.350 175.761 176.094 0.029 0.000 1.181 169 V CA 1.405 63.844 62.300 0.232 0.000 1.171 169 V CB -1.657 30.329 31.823 0.272 0.000 0.800 169 V HN 0.698 nan 8.190 nan 0.000 0.515 170 Y N -0.994 119.366 120.300 0.101 0.000 2.373 170 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 170 Y C 0.536 176.469 175.900 0.054 0.000 0.979 170 Y CA -0.509 57.627 58.100 0.061 0.000 1.080 170 Y CB 1.851 40.343 38.460 0.054 0.000 1.190 170 Y HN -0.111 nan 8.280 nan 0.000 0.446 171 S N 2.070 117.838 115.700 0.113 0.000 2.601 171 S HA 0.885 5.355 4.470 0.000 0.000 0.271 171 S C -0.306 174.351 174.600 0.096 0.000 1.305 171 S CA -0.242 58.005 58.200 0.080 0.000 1.022 171 S CB 1.145 64.359 63.200 0.022 0.000 0.940 171 S HN 0.781 nan 8.310 nan 0.000 0.525 172 A N 1.245 124.103 122.820 0.063 0.000 2.536 172 A HA 0.605 4.925 4.320 0.000 0.000 0.293 172 A C -1.090 176.510 177.584 0.026 0.000 1.119 172 A CA -0.749 51.318 52.037 0.051 0.000 0.654 172 A CB 0.451 19.487 19.000 0.059 0.000 1.291 172 A HN 0.576 nan 8.150 nan 0.000 0.439 173 E N 0.925 121.138 120.200 0.022 0.000 2.568 173 E HA 0.222 4.572 4.350 0.000 0.000 0.262 173 E C 0.845 177.448 176.600 0.005 0.000 0.961 173 E CA 0.965 57.372 56.400 0.012 0.000 0.945 173 E CB 0.504 30.212 29.700 0.012 0.000 0.924 173 E HN 1.155 nan 8.360 nan 0.000 0.467 174 A N 4.226 127.044 122.820 -0.004 0.000 2.498 174 A HA -0.068 4.252 4.320 0.000 0.000 0.287 174 A C 0.511 178.090 177.584 -0.010 0.000 1.000 174 A CA 1.254 53.282 52.037 -0.015 0.000 1.036 174 A CB -0.866 18.126 19.000 -0.013 0.000 0.842 174 A HN 0.511 nan 8.150 nan 0.000 0.474 175 T N -0.407 114.141 114.554 -0.010 0.000 2.926 175 T HA 0.488 4.838 4.350 0.000 0.000 0.289 175 T C 0.933 175.629 174.700 -0.007 0.000 1.054 175 T CA -0.061 62.038 62.100 -0.002 0.000 1.015 175 T CB 1.457 70.332 68.868 0.012 0.000 1.167 175 T HN 1.035 nan 8.240 nan 0.000 0.526 176 V N 1.136 121.049 119.914 -0.001 0.000 2.970 176 V HA -0.051 4.069 4.120 0.000 0.000 0.260 176 V C 1.843 177.946 176.094 0.015 0.000 1.100 176 V CA 2.000 64.300 62.300 0.001 0.000 1.122 176 V CB -0.681 31.143 31.823 0.003 0.000 0.721 176 V HN 0.786 nan 8.190 nan 0.000 0.483 177 V N -2.979 116.948 119.914 0.021 0.000 3.644 177 V HA 0.172 4.292 4.120 0.000 0.000 0.267 177 V C 1.759 177.882 176.094 0.048 0.000 1.277 177 V CA 1.176 63.496 62.300 0.034 0.000 1.096 177 V CB -0.925 30.919 31.823 0.036 0.000 0.828 177 V HN 0.505 nan 8.190 nan 0.000 0.446 178 N N 1.059 119.783 118.700 0.041 0.000 2.187 178 N HA 0.080 4.820 4.740 0.000 0.000 0.190 178 N C 0.292 175.824 175.510 0.038 0.000 1.052 178 N CA 1.075 54.157 53.050 0.053 0.000 0.863 178 N CB 0.081 38.581 38.487 0.022 0.000 1.041 178 N HN 0.321 nan 8.380 nan 0.000 0.447 179 V N 1.166 121.062 119.914 -0.029 0.000 2.572 179 V HA 0.004 4.124 4.120 0.000 0.000 0.291 179 V C 0.929 176.984 176.094 -0.065 0.000 1.039 179 V CA 0.490 62.728 62.300 -0.103 0.000 1.055 179 V CB 1.498 33.196 31.823 -0.208 0.000 0.969 179 V HN 0.255 nan 8.190 nan 0.000 0.482 180 S N 2.353 118.023 115.700 -0.049 0.000 2.559 180 S HA 0.516 4.986 4.470 0.000 0.000 0.226 180 S C 0.625 175.211 174.600 -0.024 0.000 1.000 180 S CA 0.657 58.881 58.200 0.040 0.000 0.948 180 S CB -0.156 63.124 63.200 0.132 0.000 0.870 180 S HN 1.509 nan 8.310 nan 0.000 0.497 181 G N 0.511 109.167 108.800 -0.240 0.000 2.255 181 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 181 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 181 G C -1.422 173.189 174.900 -0.481 0.000 1.307 181 G CA -0.503 44.347 45.100 -0.416 0.000 1.162 181 G HN 0.306 nan 8.290 nan 0.000 0.494 182 W N -0.807 120.469 121.300 -0.041 0.000 3.017 182 W HA 0.763 5.423 4.660 0.000 0.000 0.341 182 W C -0.604 175.964 176.519 0.082 0.000 1.180 182 W CA -0.742 56.591 57.345 -0.020 0.000 1.097 182 W CB 1.834 31.254 29.460 -0.067 0.000 1.468 182 W HN 0.582 nan 8.180 nan 0.000 0.584 183 L N 1.387 122.759 121.223 0.248 0.000 2.410 183 L HA 0.415 4.755 4.340 0.000 0.000 0.270 183 L C -0.795 176.088 176.870 0.021 0.000 0.983 183 L CA -0.327 54.615 54.840 0.169 0.000 0.822 183 L CB 2.026 44.050 42.059 -0.057 0.000 1.285 183 L HN 0.413 nan 8.230 nan 0.000 0.409 184 Q N 3.493 123.361 119.800 0.114 0.000 2.389 184 Q HA 0.663 5.003 4.340 0.000 0.000 0.277 184 Q C -1.668 174.331 176.000 -0.001 0.000 1.082 184 Q CA -0.833 54.948 55.803 -0.037 0.000 0.810 184 Q CB 3.562 32.284 28.738 -0.027 0.000 1.374 184 Q HN 0.384 nan 8.270 nan 0.000 0.422 185 V N 1.717 121.500 119.914 -0.218 0.000 2.789 185 V HA 0.548 4.668 4.120 0.000 0.000 0.311 185 V C -1.490 174.345 176.094 -0.433 0.000 1.073 185 V CA -0.732 61.417 62.300 -0.252 0.000 0.921 185 V CB 1.660 33.246 31.823 -0.394 0.000 1.009 185 V HN 0.675 nan 8.190 nan 0.000 0.426 186 Y N 0.887 121.006 120.300 -0.301 0.000 2.576 186 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 186 Y C 0.403 176.165 175.900 -0.229 0.000 1.018 186 Y CA -0.881 57.073 58.100 -0.244 0.000 1.050 186 Y CB 2.160 40.513 38.460 -0.178 0.000 1.280 186 Y HN 0.654 nan 8.280 nan 0.000 0.474 187 A N 2.791 125.663 122.820 0.088 0.000 2.923 187 A HA 0.250 4.570 4.320 0.000 0.000 0.306 187 A C 0.555 178.187 177.584 0.080 0.000 1.542 187 A CA -0.157 51.956 52.037 0.127 0.000 1.225 187 A CB -0.693 18.377 19.000 0.116 0.000 1.147 187 A HN 0.980 nan 8.150 nan 0.000 0.542 188 L N 1.487 122.743 121.223 0.056 0.000 2.622 188 L HA 0.054 4.394 4.340 0.000 0.000 0.233 188 L C -0.190 176.653 176.870 -0.046 0.000 1.156 188 L CA 1.037 55.855 54.840 -0.036 0.000 0.866 188 L CB -0.030 41.981 42.059 -0.080 0.000 0.980 188 L HN 0.735 nan 8.230 nan 0.000 0.448 189 T N -1.599 112.943 114.554 -0.020 0.000 4.307 189 T HA 0.256 4.606 4.350 0.000 0.000 0.313 189 T C -0.269 174.409 174.700 -0.037 0.000 0.710 189 T CA -0.528 61.538 62.100 -0.058 0.000 0.920 189 T CB 0.538 69.333 68.868 -0.122 0.000 1.155 189 T HN 0.093 nan 8.240 nan 0.000 0.468 190 A N 4.819 127.634 122.820 -0.009 0.000 2.561 190 A HA 0.436 4.756 4.320 0.000 0.000 0.251 190 A C 1.106 178.683 177.584 -0.012 0.000 1.062 190 A CA -0.432 51.614 52.037 0.015 0.000 0.761 190 A CB -0.044 18.968 19.000 0.020 0.000 0.986 190 A HN 1.013 nan 8.150 nan 0.000 0.510 191 L N 2.843 124.070 121.223 0.006 0.000 2.677 191 L HA -0.027 4.313 4.340 0.000 0.000 0.320 191 L C 0.010 176.866 176.870 -0.024 0.000 1.275 191 L CA 1.645 56.474 54.840 -0.019 0.000 0.854 191 L CB -0.271 41.825 42.059 0.063 0.000 1.086 191 L HN 0.809 nan 8.230 nan 0.000 0.533 192 T N 3.916 118.446 114.554 -0.040 0.000 2.933 192 T HA 0.543 4.893 4.350 0.000 0.000 0.305 192 T C -0.860 173.831 174.700 -0.016 0.000 1.092 192 T CA -0.415 61.666 62.100 -0.031 0.000 1.008 192 T CB 1.747 70.583 68.868 -0.053 0.000 1.102 192 T HN 0.723 nan 8.240 nan 0.000 0.469 193 S N 0.646 116.343 115.700 -0.006 0.000 2.546 193 S HA 0.364 4.834 4.470 0.000 0.000 0.274 193 S C 1.291 175.889 174.600 -0.003 0.000 1.121 193 S CA -0.796 57.406 58.200 0.002 0.000 0.887 193 S CB 1.778 64.986 63.200 0.014 0.000 1.094 193 S HN 0.804 nan 8.310 nan 0.000 0.474 194 T N 1.506 116.059 114.554 -0.002 0.000 2.718 194 T HA -0.147 4.203 4.350 0.000 0.000 0.266 194 T C 0.131 174.829 174.700 -0.003 0.000 1.033 194 T CA 1.672 63.770 62.100 -0.004 0.000 1.151 194 T CB -0.177 68.691 68.868 -0.001 0.000 0.853 194 T HN 0.541 nan 8.240 nan 0.000 0.466 195 D N -1.185 119.215 120.400 -0.001 0.000 2.886 195 D HA 0.251 4.891 4.640 0.000 0.000 0.216 195 D C 0.949 177.250 176.300 0.002 0.000 1.256 195 D CA -0.474 53.526 54.000 -0.000 0.000 0.844 195 D CB 1.771 42.571 40.800 -0.000 0.000 1.669 195 D HN 0.214 nan 8.370 nan 0.000 0.513 196 I N -0.234 120.338 120.570 0.003 0.000 2.700 196 I HA -0.060 4.110 4.170 0.000 0.000 0.261 196 I C 1.718 177.838 176.117 0.006 0.000 1.219 196 I CA 0.841 62.144 61.300 0.006 0.000 1.463 196 I CB -0.047 37.956 38.000 0.005 0.000 1.092 196 I HN 0.227 nan 8.210 nan 0.000 0.452 197 A N 2.460 125.282 122.820 0.004 0.000 1.825 197 A HA -0.100 4.220 4.320 0.000 0.000 0.214 197 A C 2.467 180.053 177.584 0.003 0.000 1.206 197 A CA 2.716 54.755 52.037 0.003 0.000 0.609 197 A CB -1.221 17.780 19.000 0.002 0.000 0.851 197 A HN 0.409 nan 8.150 nan 0.000 0.445 198 V N -1.551 118.364 119.914 0.002 0.000 2.237 198 V HA -0.096 4.024 4.120 0.000 0.000 0.245 198 V C 0.809 176.904 176.094 0.001 0.000 1.046 198 V CA 1.670 63.970 62.300 0.001 0.000 1.007 198 V CB -0.997 30.826 31.823 0.000 0.000 0.638 198 V HN 0.490 nan 8.190 nan 0.000 0.445 199 N N 0.653 119.356 118.700 0.005 0.000 2.546 199 N HA 0.323 5.063 4.740 0.000 0.000 0.238 199 N C 0.618 176.136 175.510 0.014 0.000 0.984 199 N CA 0.348 53.403 53.050 0.008 0.000 0.935 199 N CB 1.735 40.230 38.487 0.014 0.000 1.122 199 N HN 0.434 nan 8.380 nan 0.000 0.510 200 S N 2.985 118.692 115.700 0.011 0.000 2.354 200 S HA -0.001 4.469 4.470 0.000 0.000 0.200 200 S C 0.640 175.256 174.600 0.027 0.000 1.055 200 S CA 0.929 59.139 58.200 0.017 0.000 1.077 200 S CB 0.199 63.407 63.200 0.012 0.000 0.992 200 S HN 0.639 nan 8.310 nan 0.000 0.423 201 K N -0.234 120.178 120.400 0.019 0.000 2.166 201 K HA 0.689 5.009 4.320 0.000 0.000 0.245 201 K C -0.054 176.542 176.600 -0.006 0.000 0.967 201 K CA -0.813 55.491 56.287 0.029 0.000 0.863 201 K CB 1.398 33.919 32.500 0.035 0.000 1.107 201 K HN 0.391 nan 8.250 nan 0.000 0.436 202 G N 0.978 109.789 108.800 0.018 0.000 2.489 202 G HA2 0.613 4.573 3.960 0.000 0.000 0.327 202 G HA3 0.613 4.573 3.960 0.000 0.000 0.327 202 G C -0.968 173.800 174.900 -0.221 0.000 1.189 202 G CA -1.030 43.997 45.100 -0.122 0.000 0.962 202 G HN 0.603 nan 8.290 nan 0.000 0.486 203 R N -1.489 118.676 120.500 -0.559 0.000 2.987 203 R HA 0.807 5.147 4.340 0.000 0.000 0.248 203 R C -1.618 174.407 176.300 -0.457 0.000 1.264 203 R CA -0.978 54.869 56.100 -0.421 0.000 1.026 203 R CB 2.146 32.073 30.300 -0.622 0.000 1.286 203 R HN 0.722 nan 8.270 nan 0.000 0.483 204 V N 1.116 120.828 119.914 -0.337 0.000 2.882 204 V HA 0.360 4.480 4.120 0.000 0.000 0.295 204 V C -1.692 174.291 176.094 -0.184 0.000 1.273 204 V CA -0.794 61.386 62.300 -0.200 0.000 0.949 204 V CB 1.880 33.664 31.823 -0.064 0.000 1.071 204 V HN 0.566 nan 8.190 nan 0.000 0.432 205 L N 5.732 126.972 121.223 0.028 0.000 2.350 205 L HA 0.614 4.954 4.340 0.000 0.000 0.275 205 L C 0.144 177.000 176.870 -0.023 0.000 1.099 205 L CA -0.649 54.273 54.840 0.137 0.000 0.808 205 L CB 1.661 43.959 42.059 0.399 0.000 1.149 205 L HN 0.620 nan 8.230 nan 0.000 0.442 206 V N 3.570 123.412 119.914 -0.120 0.000 2.239 206 V HA 0.617 4.737 4.120 0.000 0.000 0.267 206 V C 0.233 176.016 176.094 -0.518 0.000 1.056 206 V CA -0.276 61.862 62.300 -0.270 0.000 0.830 206 V CB 0.772 32.528 31.823 -0.113 0.000 1.090 206 V HN 0.792 nan 8.190 nan 0.000 0.459 207 A N 5.758 128.138 122.820 -0.733 0.000 2.301 207 A HA 0.776 5.096 4.320 0.000 0.000 0.312 207 A C -0.449 176.742 177.584 -0.655 0.000 1.182 207 A CA -0.467 50.989 52.037 -0.967 0.000 0.826 207 A CB 1.553 19.855 19.000 -1.165 0.000 1.134 207 A HN 0.862 nan 8.150 nan 0.000 0.501 208 V N 3.242 122.772 119.914 -0.639 0.000 2.311 208 V HA 0.305 4.425 4.120 0.000 0.000 0.275 208 V C 0.141 175.933 176.094 -0.503 0.000 1.022 208 V CA -0.211 61.630 62.300 -0.764 0.000 0.830 208 V CB 0.818 32.216 31.823 -0.708 0.000 1.012 208 V HN 0.883 nan 8.190 nan 0.000 0.452 209 S N 3.690 119.096 115.700 -0.489 0.000 2.541 209 S HA 0.721 5.191 4.470 0.000 0.000 0.283 209 S C 0.483 174.819 174.600 -0.440 0.000 1.196 209 S CA -0.447 57.541 58.200 -0.352 0.000 1.062 209 S CB 1.693 64.728 63.200 -0.275 0.000 1.009 209 S HN 0.964 nan 8.310 nan 0.000 0.502 210 A N 2.362 124.917 122.820 -0.443 0.000 2.498 210 A HA 0.544 4.864 4.320 0.000 0.000 0.239 210 A C 0.989 178.316 177.584 -0.428 0.000 1.068 210 A CA -0.025 51.618 52.037 -0.657 0.000 0.766 210 A CB -0.428 18.168 19.000 -0.672 0.000 1.003 210 A HN 0.928 nan 8.150 nan 0.000 0.497 211 G N 1.028 109.607 108.800 -0.370 0.000 2.684 211 G HA2 0.411 4.371 3.960 0.000 0.000 0.255 211 G HA3 0.411 4.371 3.960 0.000 0.000 0.255 211 G C -1.290 173.587 174.900 -0.039 0.000 1.219 211 G CA -0.417 44.606 45.100 -0.128 0.000 0.901 211 G HN 0.561 nan 8.290 nan 0.000 0.548 212 P HA 0.071 nan 4.420 nan 0.000 0.245 212 P C -0.019 177.318 177.300 0.062 0.000 1.206 212 P CA 0.879 63.988 63.100 0.014 0.000 0.781 212 P CB 0.427 32.123 31.700 -0.007 0.000 0.994 213 D N -2.399 118.067 120.400 0.110 0.000 2.520 213 D HA 0.046 4.686 4.640 0.000 0.000 0.223 213 D C 0.009 176.423 176.300 0.190 0.000 1.186 213 D CA -0.736 53.336 54.000 0.120 0.000 0.821 213 D CB -0.972 39.885 40.800 0.095 0.000 1.072 213 D HN -0.004 nan 8.370 nan 0.000 0.518 214 F N 1.863 121.841 119.950 0.047 0.000 2.443 214 F HA 0.528 5.055 4.527 0.000 0.000 0.353 214 F C -0.057 175.779 175.800 0.059 0.000 1.101 214 F CA -0.164 57.876 58.000 0.068 0.000 1.226 214 F CB 1.156 40.167 39.000 0.018 0.000 1.140 214 F HN -0.083 nan 8.300 nan 0.000 0.557 215 S N 5.281 120.826 115.700 -0.259 0.000 2.547 215 S HA 0.694 5.164 4.470 0.000 0.000 0.270 215 S C -2.007 172.386 174.600 -0.345 0.000 1.150 215 S CA -0.717 57.385 58.200 -0.163 0.000 0.850 215 S CB 0.861 64.063 63.200 0.003 0.000 1.118 215 S HN 0.529 nan 8.310 nan 0.000 0.461 216 L N 3.873 124.880 121.223 -0.360 0.000 2.322 216 L HA 0.725 5.065 4.340 0.000 0.000 0.281 216 L C 0.023 176.599 176.870 -0.491 0.000 1.014 216 L CA -0.165 54.353 54.840 -0.537 0.000 0.815 216 L CB 1.500 42.966 42.059 -0.987 0.000 1.247 216 L HN 0.809 nan 8.230 nan 0.000 0.421 217 R N 1.396 121.628 120.500 -0.446 0.000 2.750 217 R HA 0.800 5.140 4.340 0.000 0.000 0.281 217 R C -1.388 174.786 176.300 -0.211 0.000 0.972 217 R CA -0.807 55.018 56.100 -0.458 0.000 0.912 217 R CB 1.432 31.167 30.300 -0.942 0.000 1.187 217 R HN 0.541 nan 8.270 nan 0.000 0.464 218 H N -0.679 118.425 119.070 0.058 0.000 3.875 218 H HA -0.061 4.495 4.556 0.000 0.000 0.337 218 H C -2.595 172.897 175.328 0.272 0.000 0.913 218 H CA -0.027 56.091 56.048 0.116 0.000 1.007 218 H CB -0.850 28.923 29.762 0.018 0.000 1.394 218 H HN 0.724 nan 8.280 nan 0.000 0.352 219 P HA 0.478 nan 4.420 nan 0.000 0.281 219 P C -0.303 177.013 177.300 0.026 0.000 1.249 219 P CA -0.448 62.668 63.100 0.026 0.000 0.810 219 P CB 1.944 33.594 31.700 -0.083 0.000 1.008 220 V N 1.633 121.540 119.914 -0.011 0.000 2.969 220 V HA 0.186 4.306 4.120 0.000 0.000 0.304 220 V C -0.027 176.064 176.094 -0.005 0.000 1.192 220 V CA -0.691 61.606 62.300 -0.004 0.000 0.962 220 V CB 2.339 34.170 31.823 0.013 0.000 1.045 220 V HN 0.519 nan 8.190 nan 0.000 0.428 221 D N 2.054 122.442 120.400 -0.019 0.000 2.363 221 D HA 0.178 4.818 4.640 0.000 0.000 0.240 221 D C -0.361 175.946 176.300 0.012 0.000 1.236 221 D CA -0.088 53.910 54.000 -0.003 0.000 0.927 221 D CB 1.039 41.829 40.800 -0.017 0.000 1.150 221 D HN 0.146 nan 8.370 nan 0.000 0.458 222 L N 2.329 123.573 121.223 0.034 0.000 2.326 222 L HA 0.222 4.562 4.340 0.000 0.000 0.278 222 L C -1.064 175.819 176.870 0.022 0.000 1.092 222 L CA -1.080 53.791 54.840 0.053 0.000 0.810 222 L CB 0.938 43.039 42.059 0.069 0.000 1.153 222 L HN 0.347 nan 8.230 nan 0.000 0.439 223 P HA 0.126 nan 4.420 nan 0.000 0.339 223 P C -0.554 176.758 177.300 0.020 0.000 1.413 223 P CA -0.366 62.734 63.100 0.000 0.000 0.833 223 P CB 0.598 32.297 31.700 -0.002 0.000 2.004 224 D N -1.106 119.308 120.400 0.022 0.000 2.423 224 D HA 0.221 4.861 4.640 0.000 0.000 0.255 224 D C 0.155 176.479 176.300 0.039 0.000 1.174 224 D CA -0.128 53.887 54.000 0.025 0.000 1.008 224 D CB 0.457 41.268 40.800 0.018 0.000 1.101 224 D HN 0.055 nan 8.370 nan 0.000 0.516 225 K N 1.675 122.096 120.400 0.034 0.000 2.262 225 K HA 0.198 4.518 4.320 0.000 0.000 0.282 225 K C -0.680 175.942 176.600 0.037 0.000 1.066 225 K CA -0.251 56.059 56.287 0.038 0.000 0.901 225 K CB 0.341 32.859 32.500 0.031 0.000 1.089 225 K HN 0.633 nan 8.250 nan 0.000 0.476 226 Q N 0.000 119.827 119.800 0.045 0.000 2.315 226 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 226 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 226 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 226 Q HN 0.000 nan 8.270 nan 0.000 0.481