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 2wrj_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 L N 1.932 123.187 121.223 0.054 0.000 2.518 2 L HA 0.952 5.292 4.340 -0.000 0.000 0.257 2 L C -1.503 175.369 176.870 0.004 0.000 0.980 2 L CA -0.250 54.644 54.840 0.090 0.000 0.837 2 L CB 2.140 44.304 42.059 0.175 0.000 1.410 2 L HN 0.865 nan 8.230 nan 0.000 0.410 3 M N 2.068 121.672 119.600 0.008 0.000 3.122 3 M HA 0.504 4.984 4.480 -0.000 0.000 0.267 3 M C -2.959 173.233 176.300 -0.181 0.000 0.971 3 M CA -1.095 54.004 55.300 -0.335 0.000 0.788 3 M CB 1.392 33.648 32.600 -0.574 0.000 1.611 3 M HN 0.378 nan 8.290 nan 0.000 0.560 4 P HA 0.230 nan 4.420 nan 0.000 0.269 4 P C -0.740 176.500 177.300 -0.099 0.000 1.215 4 P CA -0.030 62.991 63.100 -0.132 0.000 0.780 4 P CB 0.845 32.428 31.700 -0.196 0.000 0.898 5 R N 0.904 121.397 120.500 -0.012 0.000 2.123 5 R HA 0.192 4.532 4.340 -0.000 0.000 0.209 5 R C 1.351 177.643 176.300 -0.012 0.000 1.078 5 R CA 0.340 56.431 56.100 -0.015 0.000 1.028 5 R CB 0.217 30.518 30.300 0.001 0.000 0.939 5 R HN 0.458 nan 8.270 nan 0.000 0.463 6 R N 0.031 120.531 120.500 -0.001 0.000 2.960 6 R HA 0.620 4.960 4.340 -0.000 0.000 0.249 6 R C -0.793 175.514 176.300 0.012 0.000 1.192 6 R CA -0.721 55.381 56.100 0.002 0.000 1.035 6 R CB 1.981 32.283 30.300 0.003 0.000 1.234 6 R HN -0.091 nan 8.270 nan 0.000 0.493 7 M N 0.360 119.966 119.600 0.011 0.000 2.484 7 M HA 0.172 4.652 4.480 -0.000 0.000 0.292 7 M C -0.055 176.231 176.300 -0.022 0.000 1.123 7 M CA -0.429 54.888 55.300 0.028 0.000 0.910 7 M CB 2.654 35.293 32.600 0.064 0.000 1.782 7 M HN 0.417 nan 8.290 nan 0.000 0.512 8 K N 0.709 121.101 120.400 -0.013 0.000 2.167 8 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 8 K C -0.682 175.554 176.600 -0.607 0.000 1.052 8 K CA 1.183 57.333 56.287 -0.229 0.000 0.956 8 K CB 0.280 32.754 32.500 -0.043 0.000 0.735 8 K HN 0.420 nan 8.250 nan 0.000 0.451 9 Y N -0.147 120.167 120.300 0.024 0.000 2.346 9 Y HA 0.299 4.849 4.550 -0.000 0.000 0.332 9 Y C 0.834 176.751 175.900 0.027 0.000 0.985 9 Y CA -1.022 57.091 58.100 0.021 0.000 1.112 9 Y CB 1.552 40.022 38.460 0.016 0.000 1.170 9 Y HN -0.240 nan 8.280 nan 0.000 0.447 10 R N 1.540 122.101 120.500 0.101 0.000 2.115 10 R HA 0.051 4.391 4.340 -0.000 0.000 0.230 10 R C -0.358 175.983 176.300 0.069 0.000 1.111 10 R CA 1.221 57.367 56.100 0.076 0.000 0.976 10 R CB 0.311 30.634 30.300 0.038 0.000 0.870 10 R HN 0.566 nan 8.270 nan 0.000 0.445 11 K N 0.245 120.697 120.400 0.087 0.000 2.371 11 K HA 0.200 4.520 4.320 -0.000 0.000 0.251 11 K C -1.165 175.471 176.600 0.059 0.000 0.934 11 K CA -0.740 55.572 56.287 0.043 0.000 0.798 11 K CB 2.267 34.783 32.500 0.026 0.000 1.204 11 K HN 0.038 nan 8.250 nan 0.000 0.427 12 Q N 1.053 120.863 119.800 0.017 0.000 2.416 12 Q HA 0.284 4.624 4.340 -0.000 0.000 0.281 12 Q C -1.121 174.886 176.000 0.011 0.000 1.067 12 Q CA -1.056 54.750 55.803 0.006 0.000 0.809 12 Q CB 1.698 30.437 28.738 0.002 0.000 1.418 12 Q HN 0.425 nan 8.270 nan 0.000 0.411 13 Q N 1.096 120.905 119.800 0.014 0.000 2.454 13 Q HA 0.119 4.459 4.340 -0.000 0.000 0.247 13 Q C 0.368 176.427 176.000 0.098 0.000 1.028 13 Q CA -0.050 55.780 55.803 0.044 0.000 0.910 13 Q CB 0.818 29.571 28.738 0.025 0.000 1.276 13 Q HN 0.571 nan 8.270 nan 0.000 0.489 14 R N 0.892 121.479 120.500 0.145 0.000 2.096 14 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 14 R C 0.880 177.322 176.300 0.236 0.000 1.134 14 R CA 1.424 57.682 56.100 0.263 0.000 0.917 14 R CB -0.723 29.701 30.300 0.206 0.000 0.832 14 R HN 0.964 nan 8.270 nan 0.000 0.430 15 G N -0.103 108.769 108.800 0.119 0.000 2.796 15 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.571 15 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.571 15 G C -1.045 173.881 174.900 0.043 0.000 1.370 15 G CA -0.054 45.096 45.100 0.083 0.000 0.856 15 G HN 0.446 nan 8.290 nan 0.000 0.538 16 R N -0.908 119.601 120.500 0.015 0.000 2.686 16 R HA 0.669 5.009 4.340 -0.000 0.000 0.283 16 R C -0.077 176.202 176.300 -0.035 0.000 0.978 16 R CA -1.085 54.989 56.100 -0.042 0.000 0.897 16 R CB 1.003 31.277 30.300 -0.045 0.000 1.192 16 R HN 0.646 nan 8.270 nan 0.000 0.457 17 L N 4.459 125.630 121.223 -0.086 0.000 2.290 17 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 17 L C 0.059 176.902 176.870 -0.045 0.000 1.078 17 L CA -0.813 53.991 54.840 -0.059 0.000 0.815 17 L CB 0.755 42.749 42.059 -0.109 0.000 1.162 17 L HN 0.509 nan 8.230 nan 0.000 0.435 18 K N 1.778 122.166 120.400 -0.020 0.000 2.380 18 K HA 0.609 4.929 4.320 -0.000 0.000 0.243 18 K C 0.408 177.002 176.600 -0.010 0.000 1.071 18 K CA -0.600 55.677 56.287 -0.017 0.000 0.942 18 K CB 0.758 33.254 32.500 -0.008 0.000 1.324 18 K HN 0.594 nan 8.250 nan 0.000 0.517 19 G N -0.259 108.536 108.800 -0.008 0.000 2.468 19 G HA2 0.397 4.357 3.960 -0.000 0.000 0.264 19 G HA3 0.397 4.357 3.960 -0.000 0.000 0.264 19 G C -0.037 174.865 174.900 0.004 0.000 1.460 19 G CA 0.565 45.663 45.100 -0.003 0.000 1.060 19 G HN 0.773 nan 8.290 nan 0.000 0.543 20 A N -3.381 119.443 122.820 0.007 0.000 6.088 20 A HA -0.020 4.300 4.320 -0.000 0.000 0.261 20 A C 1.110 178.705 177.584 0.018 0.000 2.138 20 A CA 1.900 53.945 52.037 0.014 0.000 0.708 20 A CB -1.408 17.600 19.000 0.014 0.000 1.068 20 A HN 1.762 nan 8.150 nan 0.000 0.364 21 T N -1.629 112.939 114.554 0.024 0.000 3.220 21 T HA 0.323 4.673 4.350 -0.000 0.000 0.262 21 T C 0.835 175.554 174.700 0.031 0.000 0.843 21 T CA 1.164 63.279 62.100 0.026 0.000 0.838 21 T CB 0.258 69.144 68.868 0.030 0.000 1.262 21 T HN 2.021 nan 8.240 nan 0.000 0.613 22 K N 0.306 120.728 120.400 0.037 0.000 3.316 22 K HA -0.128 4.192 4.320 -0.000 0.000 0.330 22 K C 0.430 177.065 176.600 0.059 0.000 0.731 22 K CA 1.830 58.142 56.287 0.041 0.000 1.453 22 K CB -1.386 31.135 32.500 0.035 0.000 1.256 22 K HN 0.785 nan 8.250 nan 0.000 0.470 23 G N -2.575 106.263 108.800 0.063 0.000 2.340 23 G HA2 0.462 4.422 3.960 -0.000 0.000 0.299 23 G HA3 0.462 4.422 3.960 -0.000 0.000 0.299 23 G C 0.415 175.342 174.900 0.045 0.000 1.291 23 G CA 0.273 45.430 45.100 0.096 0.000 0.841 23 G HN 1.269 nan 8.290 nan 0.000 0.500 24 G N 0.396 109.181 108.800 -0.025 0.000 2.393 24 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.299 24 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.299 24 G C 0.578 175.386 174.900 -0.154 0.000 0.990 24 G CA 1.376 46.331 45.100 -0.242 0.000 1.118 24 G HN 1.441 nan 8.290 nan 0.000 0.513 25 D N -1.215 119.181 120.400 -0.008 0.000 2.395 25 D HA 0.189 4.829 4.640 -0.000 0.000 0.213 25 D C 0.581 177.029 176.300 0.247 0.000 1.110 25 D CA 0.189 54.260 54.000 0.119 0.000 0.835 25 D CB -0.042 40.851 40.800 0.155 0.000 0.965 25 D HN 0.718 nan 8.370 nan 0.000 0.505 26 Y N -2.377 118.020 120.300 0.161 0.000 2.605 26 Y HA 0.568 5.118 4.550 -0.000 0.000 0.343 26 Y C 1.012 177.083 175.900 0.284 0.000 1.036 26 Y CA -1.472 56.833 58.100 0.342 0.000 1.065 26 Y CB 0.739 39.330 38.460 0.218 0.000 1.288 26 Y HN -0.318 nan 8.280 nan 0.000 0.481 27 V N 1.205 121.357 119.914 0.396 0.000 2.276 27 V HA -0.161 3.959 4.120 -0.000 0.000 0.224 27 V C 1.836 178.005 176.094 0.124 0.000 0.988 27 V CA 3.376 65.690 62.300 0.024 0.000 1.003 27 V CB -1.253 30.435 31.823 -0.224 0.000 0.653 27 V HN 1.536 nan 8.190 nan 0.000 0.478 28 A N -2.780 120.154 122.820 0.190 0.000 3.891 28 A HA -0.216 4.104 4.320 -0.000 0.000 0.247 28 A C 1.042 178.572 177.584 -0.089 0.000 0.892 28 A CA 1.892 54.031 52.037 0.171 0.000 1.522 28 A CB -1.671 17.531 19.000 0.337 0.000 0.963 28 A HN 0.534 nan 8.150 nan 0.000 0.773 29 F N -1.146 118.654 119.950 -0.251 0.000 1.996 29 F HA 0.533 5.060 4.527 0.000 0.000 0.222 29 F C 2.108 177.614 175.800 -0.491 0.000 1.203 29 F CA 0.451 58.186 58.000 -0.441 0.000 1.296 29 F CB -0.916 37.561 39.000 -0.870 0.000 1.782 29 F HN 0.386 nan 8.300 nan 0.000 0.334 30 G N 0.048 108.550 108.800 -0.497 0.000 2.393 30 G HA2 0.075 4.035 3.960 -0.000 0.000 0.268 30 G HA3 0.075 4.035 3.960 -0.000 0.000 0.268 30 G C 0.080 174.928 174.900 -0.088 0.000 1.472 30 G CA 0.454 45.404 45.100 -0.250 0.000 1.059 30 G HN 0.317 nan 8.290 nan 0.000 0.555 31 D N -2.338 118.083 120.400 0.034 0.000 2.482 31 D HA 0.157 4.797 4.640 -0.000 0.000 0.251 31 D C -0.386 175.768 176.300 -0.242 0.000 1.073 31 D CA 0.655 54.635 54.000 -0.033 0.000 0.892 31 D CB 0.601 41.519 40.800 0.197 0.000 1.202 31 D HN 0.252 nan 8.370 nan 0.000 0.496 32 Y N 0.096 120.357 120.300 -0.065 0.000 2.499 32 Y HA 0.638 5.188 4.550 -0.000 0.000 0.347 32 Y C 0.728 176.599 175.900 -0.049 0.000 0.987 32 Y CA -1.219 56.844 58.100 -0.061 0.000 1.044 32 Y CB 2.428 40.879 38.460 -0.015 0.000 1.245 32 Y HN -0.200 nan 8.280 nan 0.000 0.461 33 G N 0.978 109.818 108.800 0.066 0.000 2.680 33 G HA2 0.630 4.590 3.960 -0.000 0.000 0.290 33 G HA3 0.630 4.590 3.960 -0.000 0.000 0.290 33 G C -2.462 172.492 174.900 0.089 0.000 1.355 33 G CA -0.865 44.271 45.100 0.061 0.000 0.903 33 G HN 0.472 nan 8.290 nan 0.000 0.474 34 L N 0.737 122.035 121.223 0.126 0.000 2.356 34 L HA 0.822 5.162 4.340 -0.000 0.000 0.277 34 L C -0.676 176.266 176.870 0.121 0.000 0.996 34 L CA -0.947 53.974 54.840 0.135 0.000 0.822 34 L CB 1.702 43.879 42.059 0.196 0.000 1.256 34 L HN 0.534 nan 8.230 nan 0.000 0.413 35 V N 4.565 124.531 119.914 0.088 0.000 2.914 35 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 35 V C -0.213 175.913 176.094 0.054 0.000 1.084 35 V CA -0.265 62.075 62.300 0.066 0.000 0.963 35 V CB 2.117 33.981 31.823 0.069 0.000 1.025 35 V HN 1.050 nan 8.190 nan 0.000 0.432 36 A N 5.073 127.916 122.820 0.038 0.000 2.401 36 A HA 0.581 4.901 4.320 -0.000 0.000 0.259 36 A C 0.479 178.077 177.584 0.023 0.000 1.103 36 A CA -0.220 51.834 52.037 0.029 0.000 0.789 36 A CB 0.452 19.464 19.000 0.020 0.000 1.035 36 A HN 0.959 nan 8.150 nan 0.000 0.491 37 L N 0.854 122.088 121.223 0.018 0.000 2.388 37 L HA 0.180 4.520 4.340 -0.000 0.000 0.209 37 L C 0.656 177.529 176.870 0.005 0.000 1.061 37 L CA 0.617 55.464 54.840 0.012 0.000 0.834 37 L CB -0.093 41.971 42.059 0.009 0.000 1.029 37 L HN 0.718 nan 8.230 nan 0.000 0.473 38 E N 0.977 121.178 120.200 0.002 0.000 2.207 38 E HA 0.314 4.664 4.350 -0.000 0.000 0.270 38 E C -2.396 174.199 176.600 -0.008 0.000 0.927 38 E CA -2.130 54.266 56.400 -0.007 0.000 0.799 38 E CB 1.587 31.281 29.700 -0.011 0.000 1.172 38 E HN -0.085 nan 8.360 nan 0.000 0.404 39 P HA 0.375 nan 4.420 nan 0.000 0.281 39 P C -1.136 176.141 177.300 -0.038 0.000 1.249 39 P CA -0.090 62.996 63.100 -0.022 0.000 0.810 39 P CB 1.508 33.187 31.700 -0.035 0.000 1.008 40 A N 1.158 123.967 122.820 -0.017 0.000 2.526 40 A HA 0.545 4.865 4.320 -0.000 0.000 0.306 40 A C -2.129 175.536 177.584 0.136 0.000 1.088 40 A CA -0.586 51.437 52.037 -0.023 0.000 0.600 40 A CB 0.325 19.327 19.000 0.005 0.000 1.423 40 A HN 0.398 nan 8.150 nan 0.000 0.582 41 W N 0.561 121.814 121.300 -0.077 0.000 2.393 41 W HA 0.649 5.309 4.660 -0.000 0.000 0.315 41 W C -1.202 175.251 176.519 -0.111 0.000 1.009 41 W CA -1.241 56.037 57.345 -0.111 0.000 1.313 41 W CB 1.221 30.579 29.460 -0.169 0.000 1.269 41 W HN 0.386 nan 8.180 nan 0.000 0.420 42 I N 3.352 123.977 120.570 0.092 0.000 2.342 42 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 42 I C 1.282 177.376 176.117 -0.039 0.000 1.010 42 I CA -0.369 60.948 61.300 0.029 0.000 1.308 42 I CB 0.835 38.851 38.000 0.027 0.000 1.400 42 I HN 0.289 nan 8.210 nan 0.000 0.488 43 T N 2.700 117.233 114.554 -0.035 0.000 2.828 43 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 43 T C 1.289 175.986 174.700 -0.005 0.000 1.019 43 T CA -0.130 61.937 62.100 -0.056 0.000 1.031 43 T CB 1.003 69.854 68.868 -0.028 0.000 1.001 43 T HN 0.595 nan 8.240 nan 0.000 0.531 44 A N 1.371 124.198 122.820 0.012 0.000 1.877 44 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 44 A C 2.539 180.158 177.584 0.057 0.000 1.186 44 A CA 1.406 53.464 52.037 0.035 0.000 0.620 44 A CB -0.879 18.151 19.000 0.050 0.000 0.822 44 A HN 0.918 nan 8.150 nan 0.000 0.443 45 Q N -0.081 119.753 119.800 0.057 0.000 2.045 45 Q HA -0.309 4.031 4.340 -0.000 0.000 0.206 45 Q C 1.955 177.992 176.000 0.062 0.000 0.991 45 Q CA 2.040 57.878 55.803 0.058 0.000 0.851 45 Q CB -0.877 27.895 28.738 0.056 0.000 0.911 45 Q HN 0.743 nan 8.270 nan 0.000 0.418 46 Q N 0.698 120.535 119.800 0.062 0.000 2.062 46 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 46 Q C 2.305 178.373 176.000 0.113 0.000 0.996 46 Q CA 2.225 58.074 55.803 0.075 0.000 0.859 46 Q CB -0.268 28.513 28.738 0.071 0.000 0.920 46 Q HN 0.485 nan 8.270 nan 0.000 0.415 47 I N -0.138 120.513 120.570 0.135 0.000 2.058 47 I HA -0.317 3.853 4.170 -0.000 0.000 0.235 47 I C 2.374 178.601 176.117 0.183 0.000 1.053 47 I CA 1.552 62.988 61.300 0.227 0.000 1.313 47 I CB -0.554 37.547 38.000 0.168 0.000 1.039 47 I HN 0.247 nan 8.210 nan 0.000 0.396 48 E N 1.428 121.700 120.200 0.120 0.000 2.086 48 E HA -0.300 4.050 4.350 -0.000 0.000 0.205 48 E C 2.066 178.693 176.600 0.046 0.000 1.027 48 E CA 2.159 58.608 56.400 0.081 0.000 0.830 48 E CB -0.341 29.396 29.700 0.062 0.000 0.751 48 E HN 0.449 nan 8.360 nan 0.000 0.456 49 A N 0.474 123.319 122.820 0.042 0.000 1.958 49 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 49 A C 2.377 179.952 177.584 -0.015 0.000 1.178 49 A CA 2.656 54.703 52.037 0.017 0.000 0.642 49 A CB -1.103 17.913 19.000 0.027 0.000 0.816 49 A HN 0.458 nan 8.150 nan 0.000 0.453 50 A N -0.753 122.055 122.820 -0.020 0.000 1.831 50 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 50 A C 2.173 179.642 177.584 -0.192 0.000 1.223 50 A CA 1.457 53.418 52.037 -0.127 0.000 0.604 50 A CB -0.711 18.187 19.000 -0.169 0.000 0.878 50 A HN 0.504 nan 8.150 nan 0.000 0.450 51 R N -0.258 120.155 120.500 -0.144 0.000 2.196 51 R HA -0.214 4.126 4.340 -0.000 0.000 0.259 51 R C 1.903 178.142 176.300 -0.102 0.000 1.154 51 R CA 2.373 58.413 56.100 -0.100 0.000 0.976 51 R CB -0.737 29.600 30.300 0.061 0.000 0.888 51 R HN 0.320 nan 8.270 nan 0.000 0.453 52 V N 0.648 120.522 119.914 -0.067 0.000 2.222 52 V HA -0.251 3.869 4.120 -0.000 0.000 0.240 52 V C 2.457 178.486 176.094 -0.109 0.000 1.040 52 V CA 2.080 64.342 62.300 -0.063 0.000 0.988 52 V CB -1.075 30.728 31.823 -0.033 0.000 0.633 52 V HN 0.629 nan 8.190 nan 0.000 0.452 53 A N -0.760 121.999 122.820 -0.102 0.000 2.054 53 A HA -0.370 3.950 4.320 -0.000 0.000 0.223 53 A C 2.117 179.584 177.584 -0.195 0.000 1.169 53 A CA 2.847 54.816 52.037 -0.113 0.000 0.655 53 A CB -0.717 18.231 19.000 -0.086 0.000 0.812 53 A HN 0.595 nan 8.150 nan 0.000 0.462 54 M N -0.894 118.548 119.600 -0.262 0.000 2.126 54 M HA -0.106 4.374 4.480 -0.000 0.000 0.259 54 M C 2.035 177.949 176.300 -0.643 0.000 1.073 54 M CA 2.359 57.410 55.300 -0.414 0.000 1.103 54 M CB -0.656 31.728 32.600 -0.360 0.000 1.284 54 M HN 0.153 nan 8.290 nan 0.000 0.420 55 V N 0.604 120.259 119.914 -0.431 0.000 2.255 55 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 55 V C 2.607 178.539 176.094 -0.270 0.000 1.051 55 V CA 2.028 64.122 62.300 -0.343 0.000 1.018 55 V CB -0.571 31.222 31.823 -0.050 0.000 0.641 55 V HN 0.538 nan 8.190 nan 0.000 0.445 56 R N -0.424 119.981 120.500 -0.158 0.000 2.162 56 R HA -0.272 4.068 4.340 -0.000 0.000 0.245 56 R C 2.271 178.526 176.300 -0.074 0.000 1.129 56 R CA 2.436 58.486 56.100 -0.084 0.000 0.940 56 R CB -1.812 28.446 30.300 -0.069 0.000 0.875 56 R HN 0.793 nan 8.270 nan 0.000 0.437 57 H N 0.784 119.713 119.070 -0.235 0.000 2.394 57 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 57 H C 0.293 175.593 175.328 -0.047 0.000 1.113 57 H CA 1.785 57.730 56.048 -0.172 0.000 1.277 57 H CB -0.077 29.549 29.762 -0.227 0.000 1.370 57 H HN 0.179 nan 8.280 nan 0.000 0.506 58 F N 1.354 121.406 119.950 0.170 0.000 2.664 58 F HA 0.359 4.886 4.527 0.000 0.000 0.322 58 F C -0.030 175.783 175.800 0.022 0.000 1.324 58 F CA -1.746 56.308 58.000 0.090 0.000 1.154 58 F CB -0.967 38.143 39.000 0.183 0.000 1.236 58 F HN -0.126 nan 8.300 nan 0.000 0.532 59 R N 1.077 121.712 120.500 0.225 0.000 2.489 59 R HA -0.015 4.325 4.340 -0.000 0.000 0.287 59 R C 0.203 176.582 176.300 0.133 0.000 0.902 59 R CA 0.506 56.695 56.100 0.148 0.000 1.136 59 R CB -0.317 30.017 30.300 0.057 0.000 0.872 59 R HN 0.705 nan 8.270 nan 0.000 0.421 60 R N -0.001 120.569 120.500 0.115 0.000 3.774 60 R HA -0.152 4.188 4.340 -0.000 0.000 0.320 60 R C 0.526 176.821 176.300 -0.008 0.000 1.175 60 R CA 0.814 56.942 56.100 0.048 0.000 0.849 60 R CB -2.037 28.275 30.300 0.020 0.000 1.365 60 R HN 0.956 nan 8.270 nan 0.000 0.502 61 G N -0.568 108.218 108.800 -0.024 0.000 2.543 61 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 61 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 61 G C 0.915 175.624 174.900 -0.319 0.000 1.310 61 G CA -0.235 44.632 45.100 -0.388 0.000 1.025 61 G HN 0.204 nan 8.290 nan 0.000 0.502 62 G N -1.079 107.460 108.800 -0.435 0.000 2.313 62 G HA2 0.244 4.204 3.960 -0.000 0.000 0.283 62 G HA3 0.244 4.204 3.960 -0.000 0.000 0.283 62 G C 0.161 175.014 174.900 -0.078 0.000 1.476 62 G CA -0.073 44.910 45.100 -0.194 0.000 1.054 62 G HN 0.616 nan 8.290 nan 0.000 0.550 63 K N -0.539 119.864 120.400 0.005 0.000 2.182 63 K HA 0.525 4.845 4.320 -0.000 0.000 0.262 63 K C -0.709 175.951 176.600 0.100 0.000 0.957 63 K CA -0.490 55.782 56.287 -0.026 0.000 0.842 63 K CB 1.027 33.420 32.500 -0.178 0.000 1.099 63 K HN 0.308 nan 8.250 nan 0.000 0.438 64 I N 4.288 124.894 120.570 0.059 0.000 2.412 64 I HA 0.337 4.507 4.170 -0.000 0.000 0.296 64 I C -0.784 175.405 176.117 0.120 0.000 0.987 64 I CA -0.864 60.577 61.300 0.236 0.000 1.180 64 I CB 1.166 39.288 38.000 0.204 0.000 1.340 64 I HN 0.464 nan 8.210 nan 0.000 0.455 65 F N 5.980 126.000 119.950 0.116 0.000 2.427 65 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 65 F C 0.294 176.134 175.800 0.067 0.000 1.125 65 F CA -1.058 56.964 58.000 0.037 0.000 0.989 65 F CB 1.278 40.236 39.000 -0.070 0.000 1.165 65 F HN 0.280 nan 8.300 nan 0.000 0.442 66 I N 0.837 121.525 120.570 0.198 0.000 2.281 66 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 66 I C 0.797 176.867 176.117 -0.078 0.000 1.085 66 I CA -0.332 61.028 61.300 0.099 0.000 1.257 66 I CB 0.960 39.029 38.000 0.115 0.000 1.430 66 I HN 0.712 nan 8.210 nan 0.000 0.489 67 R N 5.061 125.451 120.500 -0.184 0.000 2.313 67 R HA 0.309 4.649 4.340 -0.000 0.000 0.199 67 R C 0.409 176.593 176.300 -0.193 0.000 0.958 67 R CA 0.209 56.173 56.100 -0.226 0.000 1.047 67 R CB 0.072 30.216 30.300 -0.261 0.000 0.955 67 R HN 0.832 nan 8.270 nan 0.000 0.481 68 I N -3.316 117.133 120.570 -0.203 0.000 2.693 68 I HA 0.527 4.697 4.170 -0.000 0.000 0.303 68 I C -1.229 174.917 176.117 0.049 0.000 1.025 68 I CA -1.066 60.166 61.300 -0.114 0.000 1.086 68 I CB 1.879 39.762 38.000 -0.195 0.000 1.268 68 I HN -0.261 nan 8.210 nan 0.000 0.440 69 F N 6.389 126.270 119.950 -0.115 0.000 2.671 69 F HA 0.623 5.150 4.527 -0.000 0.000 0.332 69 F C -2.687 173.070 175.800 -0.072 0.000 1.189 69 F CA -2.614 55.333 58.000 -0.088 0.000 0.988 69 F CB 1.699 40.654 39.000 -0.076 0.000 1.258 69 F HN 0.362 nan 8.300 nan 0.000 0.471 70 P HA 0.206 nan 4.420 nan 0.000 0.269 70 P C -0.694 176.098 177.300 -0.846 0.000 1.209 70 P CA 0.413 63.203 63.100 -0.517 0.000 0.776 70 P CB 1.254 32.764 31.700 -0.316 0.000 0.876 71 D N -0.781 119.370 120.400 -0.415 0.000 2.901 71 D HA -0.016 4.624 4.640 -0.000 0.000 0.392 71 D C -0.235 176.047 176.300 -0.030 0.000 1.336 71 D CA -0.170 53.657 54.000 -0.289 0.000 0.983 71 D CB -0.784 39.822 40.800 -0.322 0.000 1.715 71 D HN 0.324 nan 8.370 nan 0.000 0.357 72 K N 1.724 122.084 120.400 -0.067 0.000 2.316 72 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 72 K C -2.802 173.667 176.600 -0.218 0.000 1.025 72 K CA -1.724 54.475 56.287 -0.147 0.000 0.896 72 K CB 1.529 33.836 32.500 -0.323 0.000 1.124 72 K HN -0.274 nan 8.250 nan 0.000 0.451 73 P HA -0.138 nan 4.420 nan 0.000 0.261 73 P C -1.453 175.648 177.300 -0.331 0.000 1.183 73 P CA 0.158 62.979 63.100 -0.465 0.000 0.761 73 P CB 0.104 31.663 31.700 -0.235 0.000 0.785 74 Y N 4.432 124.392 120.300 -0.566 0.000 2.367 74 Y HA 0.301 4.851 4.550 -0.000 0.000 0.342 74 Y C 0.187 175.935 175.900 -0.254 0.000 0.979 74 Y CA -0.533 57.339 58.100 -0.381 0.000 1.161 74 Y CB 0.093 38.350 38.460 -0.338 0.000 1.155 74 Y HN 0.258 nan 8.280 nan 0.000 0.503 75 T N 5.643 120.078 114.554 -0.198 0.000 2.881 75 T HA 0.572 4.922 4.350 -0.000 0.000 0.278 75 T C -0.982 173.483 174.700 -0.392 0.000 0.982 75 T CA -0.793 61.156 62.100 -0.251 0.000 0.989 75 T CB 1.176 69.983 68.868 -0.103 0.000 1.058 75 T HN 0.566 nan 8.240 nan 0.000 0.529 76 K N 0.963 121.208 120.400 -0.258 0.000 2.577 76 K HA 0.216 4.536 4.320 -0.000 0.000 0.267 76 K C -1.473 175.047 176.600 -0.132 0.000 0.979 76 K CA -0.476 55.676 56.287 -0.226 0.000 0.942 76 K CB 0.838 33.147 32.500 -0.318 0.000 1.343 76 K HN 0.383 nan 8.250 nan 0.000 0.436 77 K N 4.156 124.503 120.400 -0.088 0.000 2.202 77 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 77 K C -2.169 174.397 176.600 -0.056 0.000 1.010 77 K CA -1.818 54.433 56.287 -0.059 0.000 0.940 77 K CB 0.483 32.960 32.500 -0.039 0.000 0.983 77 K HN 0.465 nan 8.250 nan 0.000 0.475 78 P HA -0.075 nan 4.420 nan 0.000 0.271 78 P C -0.426 176.856 177.300 -0.030 0.000 1.233 78 P CA -0.039 63.039 63.100 -0.036 0.000 0.795 78 P CB 0.450 32.133 31.700 -0.027 0.000 0.936 79 L N 0.933 122.142 121.223 -0.024 0.000 2.418 79 L HA 0.133 4.473 4.340 -0.000 0.000 0.265 79 L C 0.471 177.333 176.870 -0.014 0.000 1.143 79 L CA -0.239 54.590 54.840 -0.018 0.000 0.809 79 L CB 0.026 42.076 42.059 -0.014 0.000 1.124 79 L HN 0.543 nan 8.230 nan 0.000 0.456 80 E N 1.041 121.234 120.200 -0.011 0.000 2.240 80 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 80 E C -1.031 175.564 176.600 -0.009 0.000 1.385 80 E CA 0.440 56.835 56.400 -0.008 0.000 0.686 80 E CB -0.846 28.850 29.700 -0.007 0.000 1.125 80 E HN 0.316 nan 8.360 nan 0.000 0.359 81 V N -0.428 119.480 119.914 -0.010 0.000 2.969 81 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 81 V C -0.128 175.960 176.094 -0.009 0.000 1.192 81 V CA -0.928 61.366 62.300 -0.010 0.000 0.962 81 V CB 1.982 33.797 31.823 -0.013 0.000 1.045 81 V HN 0.295 nan 8.190 nan 0.000 0.428 82 R N 4.512 125.008 120.500 -0.007 0.000 2.652 82 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 82 R C 0.336 176.632 176.300 -0.006 0.000 1.162 82 R CA -0.817 55.279 56.100 -0.006 0.000 1.199 82 R CB 0.265 30.562 30.300 -0.004 0.000 1.166 82 R HN 0.711 nan 8.270 nan 0.000 0.597 83 M N 0.227 119.824 119.600 -0.005 0.000 2.113 83 M HA 0.143 4.623 4.480 -0.000 0.000 0.288 83 M C 1.143 177.441 176.300 -0.004 0.000 1.225 83 M CA 0.702 55.999 55.300 -0.004 0.000 1.148 83 M CB -0.653 31.945 32.600 -0.002 0.000 1.388 83 M HN 0.885 nan 8.290 nan 0.000 0.469 84 G N 0.333 109.131 108.800 -0.003 0.000 2.593 84 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 84 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 84 G C -0.107 174.791 174.900 -0.004 0.000 1.312 84 G CA -0.031 45.067 45.100 -0.003 0.000 0.896 84 G HN 0.760 nan 8.290 nan 0.000 0.574 85 K N -0.773 119.626 120.400 -0.003 0.000 3.160 85 K HA -0.088 4.232 4.320 -0.000 0.000 0.280 85 K C 1.537 178.134 176.600 -0.004 0.000 1.154 85 K CA 2.388 58.672 56.287 -0.004 0.000 0.822 85 K CB -1.962 30.534 32.500 -0.006 0.000 1.239 85 K HN 2.896 nan 8.250 nan 0.000 0.489 86 G N -0.212 108.587 108.800 -0.002 0.000 2.508 86 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 86 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 86 G C -0.032 174.866 174.900 -0.003 0.000 1.287 86 G CA 0.385 45.484 45.100 -0.001 0.000 0.916 86 G HN 0.318 nan 8.290 nan 0.000 0.574 87 K N -0.728 119.669 120.400 -0.004 0.000 2.727 87 K HA 0.660 4.980 4.320 -0.000 0.000 0.299 87 K C 0.956 177.544 176.600 -0.020 0.000 0.996 87 K CA 0.147 56.429 56.287 -0.009 0.000 1.212 87 K CB 0.517 33.014 32.500 -0.005 0.000 1.529 87 K HN 1.185 nan 8.250 nan 0.000 0.646 88 G N -0.074 108.706 108.800 -0.032 0.000 2.600 88 G HA2 0.355 4.315 3.960 -0.000 0.000 0.303 88 G HA3 0.355 4.315 3.960 -0.000 0.000 0.303 88 G C -1.353 173.511 174.900 -0.060 0.000 1.253 88 G CA -0.830 44.240 45.100 -0.051 0.000 0.974 88 G HN 0.609 nan 8.290 nan 0.000 0.483 89 N N -1.352 117.305 118.700 -0.070 0.000 2.434 89 N HA 0.452 5.192 4.740 -0.000 0.000 0.266 89 N C 0.151 175.594 175.510 -0.113 0.000 1.223 89 N CA -0.505 52.502 53.050 -0.071 0.000 0.972 89 N CB 1.456 39.909 38.487 -0.057 0.000 1.207 89 N HN 0.267 nan 8.380 nan 0.000 0.525 90 V N 0.944 120.792 119.914 -0.111 0.000 2.775 90 V HA 0.068 4.188 4.120 -0.000 0.000 0.299 90 V C 1.069 177.065 176.094 -0.164 0.000 1.062 90 V CA 0.175 62.372 62.300 -0.172 0.000 1.063 90 V CB 1.125 32.843 31.823 -0.176 0.000 0.994 90 V HN 0.687 nan 8.190 nan 0.000 0.483 91 E N 1.643 121.712 120.200 -0.219 0.000 2.280 91 E HA 0.298 4.648 4.350 -0.000 0.000 0.197 91 E C 0.707 177.273 176.600 -0.057 0.000 0.913 91 E CA 0.961 57.267 56.400 -0.156 0.000 0.995 91 E CB 1.157 30.689 29.700 -0.281 0.000 0.991 91 E HN 0.857 nan 8.360 nan 0.000 0.484 92 G N -0.950 107.820 108.800 -0.050 0.000 2.896 92 G HA2 0.506 4.466 3.960 -0.000 0.000 0.247 92 G HA3 0.506 4.466 3.960 -0.000 0.000 0.247 92 G C -1.584 173.180 174.900 -0.226 0.000 1.187 92 G CA -0.480 44.644 45.100 0.041 0.000 0.837 92 G HN 0.028 nan 8.290 nan 0.000 0.559 93 Y N -1.543 118.740 120.300 -0.028 0.000 2.615 93 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 93 Y C 0.009 175.761 175.900 -0.246 0.000 1.089 93 Y CA -0.737 57.275 58.100 -0.147 0.000 1.049 93 Y CB 2.468 40.819 38.460 -0.181 0.000 1.296 93 Y HN 0.687 nan 8.280 nan 0.000 0.470 94 V N -1.136 118.642 119.914 -0.228 0.000 3.147 94 V HA 1.021 5.141 4.120 -0.000 0.000 0.306 94 V C -1.398 174.504 176.094 -0.319 0.000 1.209 94 V CA -1.191 60.905 62.300 -0.340 0.000 1.023 94 V CB 1.605 33.039 31.823 -0.648 0.000 1.059 94 V HN 1.072 nan 8.190 nan 0.000 0.435 95 A N 2.204 124.889 122.820 -0.225 0.000 2.318 95 A HA 0.789 5.109 4.320 -0.000 0.000 0.317 95 A C -0.417 177.127 177.584 -0.067 0.000 1.159 95 A CA -0.693 51.248 52.037 -0.161 0.000 0.799 95 A CB 1.458 20.385 19.000 -0.121 0.000 1.194 95 A HN 1.511 nan 8.150 nan 0.000 0.479 96 V N 3.956 123.863 119.914 -0.012 0.000 2.390 96 V HA 0.110 4.230 4.120 -0.000 0.000 0.260 96 V C 0.222 176.377 176.094 0.102 0.000 1.043 96 V CA 0.125 62.525 62.300 0.167 0.000 1.047 96 V CB 0.387 32.332 31.823 0.204 0.000 1.066 96 V HN 0.584 nan 8.190 nan 0.000 0.481 97 V N 6.850 126.827 119.914 0.106 0.000 2.472 97 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 97 V C 0.232 176.351 176.094 0.041 0.000 1.037 97 V CA -0.604 61.723 62.300 0.045 0.000 0.908 97 V CB 1.812 33.649 31.823 0.023 0.000 0.985 97 V HN 0.833 nan 8.190 nan 0.000 0.454 98 K N 4.790 125.204 120.400 0.023 0.000 2.395 98 K HA 0.539 4.859 4.320 -0.000 0.000 0.247 98 K C -2.821 173.786 176.600 0.012 0.000 0.973 98 K CA -2.047 54.249 56.287 0.015 0.000 0.828 98 K CB 1.980 34.489 32.500 0.016 0.000 1.272 98 K HN 0.310 nan 8.250 nan 0.000 0.439 99 P HA -0.037 nan 4.420 nan 0.000 0.262 99 P C 0.372 177.683 177.300 0.019 0.000 1.182 99 P CA 1.002 64.109 63.100 0.012 0.000 0.761 99 P CB 0.396 32.100 31.700 0.007 0.000 0.795 100 G N 1.566 110.381 108.800 0.026 0.000 2.176 100 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 100 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 100 G C 0.214 175.137 174.900 0.038 0.000 0.986 100 G CA -0.426 44.696 45.100 0.037 0.000 0.643 100 G HN 0.679 nan 8.290 nan 0.000 0.522 101 R N 1.059 121.570 120.500 0.019 0.000 2.254 101 R HA 0.563 4.903 4.340 -0.000 0.000 0.318 101 R C 0.301 176.592 176.300 -0.016 0.000 1.031 101 R CA -0.564 55.533 56.100 -0.005 0.000 0.905 101 R CB 0.901 31.191 30.300 -0.017 0.000 1.050 101 R HN 0.322 nan 8.270 nan 0.000 0.456 102 V N 7.944 127.833 119.914 -0.040 0.000 2.397 102 V HA 0.050 4.170 4.120 -0.000 0.000 0.262 102 V C 1.443 177.469 176.094 -0.113 0.000 1.047 102 V CA 0.090 62.361 62.300 -0.048 0.000 1.003 102 V CB 0.236 32.013 31.823 -0.078 0.000 1.037 102 V HN 0.874 nan 8.190 nan 0.000 0.480 103 M N 3.714 123.247 119.600 -0.111 0.000 2.134 103 M HA 0.203 4.683 4.480 -0.000 0.000 0.262 103 M C -0.023 175.951 176.300 -0.543 0.000 1.076 103 M CA 2.033 57.121 55.300 -0.353 0.000 1.143 103 M CB 0.086 32.510 32.600 -0.293 0.000 1.346 103 M HN 0.527 nan 8.290 nan 0.000 0.421 104 F N -0.307 119.641 119.950 -0.003 0.000 2.675 104 F HA 0.517 5.044 4.527 -0.000 0.000 0.324 104 F C -0.728 175.080 175.800 0.014 0.000 1.106 104 F CA -1.445 56.566 58.000 0.017 0.000 0.970 104 F CB 1.293 40.320 39.000 0.045 0.000 1.385 104 F HN 0.014 nan 8.300 nan 0.000 0.489 105 E N -0.475 119.900 120.200 0.292 0.000 2.422 105 E HA 0.586 4.936 4.350 -0.000 0.000 0.289 105 E C -2.056 174.701 176.600 0.263 0.000 0.985 105 E CA -1.119 55.379 56.400 0.163 0.000 0.812 105 E CB 1.979 31.663 29.700 -0.026 0.000 1.226 105 E HN 0.478 nan 8.360 nan 0.000 0.419 106 V N -0.551 119.514 119.914 0.252 0.000 2.713 106 V HA 0.976 5.096 4.120 -0.000 0.000 0.307 106 V C -0.089 176.175 176.094 0.283 0.000 1.052 106 V CA -0.406 62.086 62.300 0.321 0.000 0.967 106 V CB 1.219 33.203 31.823 0.268 0.000 1.019 106 V HN 0.934 nan 8.190 nan 0.000 0.459 107 A N 1.787 124.807 122.820 0.334 0.000 2.422 107 A HA 0.861 5.181 4.320 -0.000 0.000 0.302 107 A C 0.445 178.118 177.584 0.150 0.000 1.041 107 A CA -0.261 51.937 52.037 0.268 0.000 0.708 107 A CB 1.181 20.426 19.000 0.408 0.000 1.257 107 A HN 2.713 nan 8.150 nan 0.000 0.414 108 G N 0.298 109.155 108.800 0.095 0.000 2.531 108 G HA2 0.260 4.220 3.960 -0.000 0.000 0.283 108 G HA3 0.260 4.220 3.960 -0.000 0.000 0.283 108 G C -0.422 174.432 174.900 -0.077 0.000 1.068 108 G CA 0.155 45.266 45.100 0.019 0.000 1.273 108 G HN 1.825 nan 8.290 nan 0.000 0.532 109 V N -0.093 119.770 119.914 -0.086 0.000 3.236 109 V HA 0.684 4.804 4.120 -0.000 0.000 0.287 109 V C 0.558 176.570 176.094 -0.137 0.000 1.491 109 V CA -0.363 61.839 62.300 -0.164 0.000 1.037 109 V CB 1.760 33.422 31.823 -0.269 0.000 1.160 109 V HN 1.122 nan 8.190 nan 0.000 0.453 110 T N 0.330 114.815 114.554 -0.114 0.000 2.916 110 T HA 0.086 4.436 4.350 -0.000 0.000 0.303 110 T C 1.134 175.733 174.700 -0.169 0.000 1.025 110 T CA 0.955 63.001 62.100 -0.091 0.000 1.142 110 T CB 0.752 69.593 68.868 -0.045 0.000 0.947 110 T HN 0.944 nan 8.240 nan 0.000 0.544 111 E N 2.465 122.562 120.200 -0.170 0.000 2.086 111 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 111 E C 1.780 178.267 176.600 -0.188 0.000 1.012 111 E CA 2.077 58.310 56.400 -0.279 0.000 0.812 111 E CB -0.117 29.560 29.700 -0.038 0.000 0.743 111 E HN 0.931 nan 8.360 nan 0.000 0.453 112 E N -0.093 120.062 120.200 -0.075 0.000 2.097 112 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 112 E C 2.151 178.741 176.600 -0.017 0.000 1.000 112 E CA 1.729 58.113 56.400 -0.026 0.000 0.804 112 E CB 0.026 29.730 29.700 0.007 0.000 0.740 112 E HN 0.397 nan 8.360 nan 0.000 0.454 113 Q N -0.409 119.386 119.800 -0.008 0.000 2.096 113 Q HA -0.053 4.287 4.340 -0.000 0.000 0.197 113 Q C 2.255 178.243 176.000 -0.022 0.000 0.964 113 Q CA 0.976 56.827 55.803 0.080 0.000 0.838 113 Q CB -0.080 28.755 28.738 0.161 0.000 0.906 113 Q HN 0.344 nan 8.270 nan 0.000 0.444 114 A N 1.213 123.948 122.820 -0.141 0.000 1.883 114 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 114 A C 2.007 179.493 177.584 -0.163 0.000 1.186 114 A CA 1.402 53.313 52.037 -0.210 0.000 0.624 114 A CB -0.463 18.142 19.000 -0.658 0.000 0.822 114 A HN 0.271 nan 8.150 nan 0.000 0.444 115 M N -1.024 118.475 119.600 -0.168 0.000 2.700 115 M HA -0.044 4.436 4.480 -0.000 0.000 0.249 115 M C 1.653 177.910 176.300 -0.072 0.000 1.082 115 M CA 1.256 56.517 55.300 -0.066 0.000 1.077 115 M CB -0.636 31.949 32.600 -0.024 0.000 1.477 115 M HN 0.556 nan 8.290 nan 0.000 0.529 116 E N 0.416 120.536 120.200 -0.133 0.000 2.207 116 E HA 0.199 4.549 4.350 -0.000 0.000 0.197 116 E C 1.921 178.312 176.600 -0.348 0.000 0.914 116 E CA 1.131 57.413 56.400 -0.196 0.000 0.914 116 E CB -0.138 29.453 29.700 -0.183 0.000 0.893 116 E HN 0.238 nan 8.360 nan 0.000 0.479 117 A N 1.281 123.796 122.820 -0.508 0.000 1.908 117 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 117 A C 2.267 179.685 177.584 -0.277 0.000 1.181 117 A CA 1.519 53.250 52.037 -0.510 0.000 0.627 117 A CB -0.875 17.860 19.000 -0.443 0.000 0.818 117 A HN 0.330 nan 8.150 nan 0.000 0.445 118 L N -1.361 119.760 121.223 -0.170 0.000 2.046 118 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 118 L C 2.824 179.639 176.870 -0.091 0.000 1.077 118 L CA 1.717 56.492 54.840 -0.109 0.000 0.747 118 L CB -0.510 41.533 42.059 -0.028 0.000 0.896 118 L HN 0.465 nan 8.230 nan 0.000 0.432 119 R N 0.348 120.804 120.500 -0.072 0.000 2.105 119 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 119 R C 2.171 178.489 176.300 0.030 0.000 1.135 119 R CA 1.411 57.495 56.100 -0.026 0.000 0.967 119 R CB 0.001 30.301 30.300 -0.000 0.000 0.861 119 R HN 0.274 nan 8.270 nan 0.000 0.442 120 I N 0.502 121.069 120.570 -0.005 0.000 2.233 120 I HA -0.129 4.041 4.170 -0.000 0.000 0.243 120 I C 2.608 178.733 176.117 0.014 0.000 1.093 120 I CA 1.269 62.599 61.300 0.050 0.000 1.380 120 I CB -1.782 36.191 38.000 -0.046 0.000 1.067 120 I HN 0.180 nan 8.210 nan 0.000 0.413 121 A N 1.697 124.454 122.820 -0.104 0.000 1.896 121 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 121 A C 2.517 180.063 177.584 -0.064 0.000 1.206 121 A CA 2.544 54.486 52.037 -0.159 0.000 0.647 121 A CB -1.631 17.177 19.000 -0.320 0.000 0.828 121 A HN 0.455 nan 8.150 nan 0.000 0.455 122 G N -1.934 106.829 108.800 -0.062 0.000 2.517 122 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.222 122 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.222 122 G C 1.455 176.295 174.900 -0.100 0.000 1.109 122 G CA 1.275 46.332 45.100 -0.072 0.000 0.746 122 G HN 0.740 nan 8.290 nan 0.000 0.576 123 H N 0.233 119.293 119.070 -0.018 0.000 2.436 123 H HA 0.062 4.618 4.556 -0.000 0.000 0.294 123 H C 2.245 177.572 175.328 -0.003 0.000 1.048 123 H CA 1.113 57.155 56.048 -0.009 0.000 1.353 123 H CB 0.308 30.059 29.762 -0.017 0.000 1.414 123 H HN 0.220 nan 8.280 nan 0.000 0.536 124 K N 0.850 121.312 120.400 0.104 0.000 2.288 124 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 124 K C 1.004 177.643 176.600 0.066 0.000 1.048 124 K CA 0.123 56.450 56.287 0.066 0.000 0.956 124 K CB -0.183 32.336 32.500 0.032 0.000 0.746 124 K HN 0.213 nan 8.250 nan 0.000 0.461 125 L N 3.081 124.343 121.223 0.065 0.000 2.417 125 L HA 0.074 4.414 4.340 -0.000 0.000 0.268 125 L C -1.020 175.880 176.870 0.049 0.000 1.158 125 L CA -1.223 53.660 54.840 0.071 0.000 0.819 125 L CB 0.515 42.627 42.059 0.088 0.000 1.112 125 L HN -0.051 nan 8.230 nan 0.000 0.458 126 P HA 0.044 nan 4.420 nan 0.000 0.245 126 P C -0.098 177.215 177.300 0.022 0.000 1.206 126 P CA 0.647 63.769 63.100 0.035 0.000 0.781 126 P CB 0.172 31.895 31.700 0.037 0.000 0.994 127 I N -3.878 116.705 120.570 0.021 0.000 2.797 127 I HA 0.545 4.715 4.170 -0.000 0.000 0.307 127 I C -0.418 175.699 176.117 -0.000 0.000 1.033 127 I CA -1.748 59.558 61.300 0.010 0.000 1.071 127 I CB 2.164 40.173 38.000 0.015 0.000 1.255 127 I HN -0.409 nan 8.210 nan 0.000 0.445 128 K N 2.250 122.645 120.400 -0.007 0.000 2.326 128 K HA 0.423 4.743 4.320 -0.000 0.000 0.275 128 K C -0.406 176.190 176.600 -0.006 0.000 1.018 128 K CA -0.035 56.241 56.287 -0.017 0.000 0.962 128 K CB 1.075 33.566 32.500 -0.015 0.000 0.953 128 K HN 0.852 nan 8.250 nan 0.000 0.475 129 T N -0.359 114.188 114.554 -0.012 0.000 2.883 129 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 129 T C -0.988 173.718 174.700 0.010 0.000 1.117 129 T CA -1.114 60.992 62.100 0.010 0.000 1.006 129 T CB 1.958 70.842 68.868 0.026 0.000 1.191 129 T HN 0.466 nan 8.240 nan 0.000 0.508 130 K N 0.559 120.977 120.400 0.031 0.000 2.328 130 K HA 0.695 5.015 4.320 -0.000 0.000 0.246 130 K C -1.345 175.287 176.600 0.052 0.000 0.955 130 K CA -1.107 55.202 56.287 0.037 0.000 0.817 130 K CB 1.659 34.185 32.500 0.044 0.000 1.208 130 K HN 0.678 nan 8.250 nan 0.000 0.432 131 I N 4.768 125.371 120.570 0.054 0.000 2.328 131 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 131 I C -0.014 176.146 176.117 0.073 0.000 1.012 131 I CA -1.083 60.258 61.300 0.069 0.000 1.195 131 I CB 1.447 39.491 38.000 0.074 0.000 1.350 131 I HN 0.376 nan 8.210 nan 0.000 0.464 132 V N 3.736 123.684 119.914 0.058 0.000 2.834 132 V HA 0.573 4.693 4.120 -0.000 0.000 0.313 132 V C 0.506 176.537 176.094 -0.104 0.000 1.060 132 V CA -0.618 61.701 62.300 0.031 0.000 0.989 132 V CB 2.130 34.012 31.823 0.099 0.000 1.041 132 V HN 0.746 nan 8.190 nan 0.000 0.459 133 R N 0.555 120.956 120.500 -0.165 0.000 1.741 133 R HA 0.517 4.857 4.340 -0.000 0.000 0.135 133 R C 1.048 177.025 176.300 -0.538 0.000 2.034 133 R CA -0.248 55.627 56.100 -0.374 0.000 1.732 133 R CB 0.152 30.294 30.300 -0.264 0.000 1.201 133 R HN 0.661 nan 8.270 nan 0.000 0.485 134 R N 0.235 120.522 120.500 -0.355 0.000 2.371 134 R HA 0.011 4.351 4.340 -0.000 0.000 0.261 134 R C 0.280 176.688 176.300 0.180 0.000 0.768 134 R CA 0.193 56.075 56.100 -0.363 0.000 0.992 134 R CB 0.371 30.489 30.300 -0.302 0.000 1.687 134 R HN 0.554 nan 8.270 nan 0.000 0.463 135 D N 1.504 122.057 120.400 0.254 0.000 2.323 135 D HA -0.239 4.401 4.640 -0.000 0.000 0.271 135 D C 1.014 177.438 176.300 0.206 0.000 1.395 135 D CA 1.516 55.639 54.000 0.206 0.000 1.158 135 D CB -0.417 40.469 40.800 0.143 0.000 1.976 135 D HN 0.088 nan 8.370 nan 0.000 0.644 136 A N -0.567 122.291 122.820 0.064 0.000 2.281 136 A HA 0.043 4.363 4.320 -0.000 0.000 0.231 136 A C 0.340 177.821 177.584 -0.173 0.000 1.317 136 A CA -0.194 51.792 52.037 -0.085 0.000 0.959 136 A CB -1.218 17.684 19.000 -0.163 0.000 0.900 136 A HN 0.347 nan 8.150 nan 0.000 0.497 137 Y N 0.740 121.041 120.300 0.001 0.000 2.496 137 Y HA 0.097 4.647 4.550 -0.000 0.000 0.313 137 Y C -0.112 175.786 175.900 -0.004 0.000 1.184 137 Y CA -1.162 56.961 58.100 0.037 0.000 1.275 137 Y CB -0.236 38.282 38.460 0.097 0.000 1.103 137 Y HN 0.345 nan 8.280 nan 0.000 0.513 138 D N 1.794 122.227 120.400 0.054 0.000 2.295 138 D HA 0.108 4.748 4.640 -0.000 0.000 0.248 138 D C -0.076 176.184 176.300 -0.067 0.000 1.154 138 D CA 0.009 54.013 54.000 0.006 0.000 0.857 138 D CB 1.064 41.867 40.800 0.005 0.000 1.117 138 D HN 0.013 nan 8.370 nan 0.000 0.468 139 E N 0.716 120.869 120.200 -0.079 0.000 6.456 139 E HA -0.128 4.222 4.350 -0.000 0.000 0.224 139 E C -1.260 175.195 176.600 -0.241 0.000 1.370 139 E CA 0.257 56.584 56.400 -0.123 0.000 1.397 139 E CB -0.876 28.771 29.700 -0.087 0.000 0.962 139 E HN 0.652 nan 8.360 nan 0.000 0.301 140 A N 4.856 127.469 122.820 -0.346 0.000 3.200 140 A HA 0.310 4.630 4.320 -0.000 0.000 0.274 140 A C 0.053 177.425 177.584 -0.352 0.000 1.220 140 A CA -0.580 51.074 52.037 -0.639 0.000 0.904 140 A CB 0.639 18.602 19.000 -1.728 0.000 1.415 140 A HN 0.253 nan 8.150 nan 0.000 0.630 141 Q N 0.000 119.719 119.800 -0.135 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 141 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481