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 2xg2_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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 2.099 123.338 121.223 0.026 0.000 1.626 2 L HA 0.028 4.368 4.340 -0.000 0.000 0.563 2 L C -1.101 175.697 176.870 -0.119 0.000 0.999 2 L CA 0.902 55.770 54.840 0.046 0.000 1.208 2 L CB -0.641 41.480 42.059 0.103 0.000 2.034 2 L HN 0.620 nan 8.230 nan 0.000 1.071 3 M N 3.497 123.011 119.600 -0.143 0.000 2.833 3 M HA 0.799 5.279 4.480 -0.000 0.000 0.270 3 M C -2.723 173.433 176.300 -0.241 0.000 1.209 3 M CA -1.812 53.197 55.300 -0.486 0.000 0.826 3 M CB 1.552 33.783 32.600 -0.616 0.000 1.657 3 M HN 0.244 nan 8.290 nan 0.000 0.492 4 P HA 0.254 nan 4.420 nan 0.000 0.265 4 P C -0.391 176.860 177.300 -0.081 0.000 1.193 4 P CA -0.055 63.001 63.100 -0.074 0.000 0.765 4 P CB 0.511 32.128 31.700 -0.138 0.000 0.823 5 R N 1.874 122.374 120.500 0.000 0.000 2.246 5 R HA 0.146 4.486 4.340 -0.000 0.000 0.199 5 R C 0.392 176.683 176.300 -0.014 0.000 0.984 5 R CA 0.594 56.688 56.100 -0.011 0.000 1.015 5 R CB 0.185 30.485 30.300 -0.001 0.000 0.930 5 R HN 0.410 nan 8.270 nan 0.000 0.475 6 R N 0.212 120.706 120.500 -0.011 0.000 2.523 6 R HA 0.312 4.652 4.340 -0.000 0.000 0.278 6 R C -1.429 174.867 176.300 -0.005 0.000 1.150 6 R CA -0.183 55.911 56.100 -0.011 0.000 0.987 6 R CB 1.712 32.003 30.300 -0.015 0.000 1.232 6 R HN -0.078 nan 8.270 nan 0.000 0.424 7 M N 1.883 121.481 119.600 -0.003 0.000 2.664 7 M HA 0.430 4.910 4.480 -0.000 0.000 0.314 7 M C 0.753 177.021 176.300 -0.054 0.000 1.200 7 M CA -0.690 54.616 55.300 0.009 0.000 0.916 7 M CB 2.222 34.859 32.600 0.063 0.000 1.717 7 M HN 0.337 nan 8.290 nan 0.000 0.470 8 K N 0.256 120.603 120.400 -0.088 0.000 2.243 8 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 8 K C -0.784 175.387 176.600 -0.714 0.000 1.051 8 K CA 1.002 57.062 56.287 -0.378 0.000 0.970 8 K CB 0.294 32.569 32.500 -0.375 0.000 0.755 8 K HN 0.418 nan 8.250 nan 0.000 0.465 9 Y N -0.636 119.676 120.300 0.019 0.000 2.457 9 Y HA 0.306 4.856 4.550 -0.000 0.000 0.343 9 Y C 0.824 176.738 175.900 0.023 0.000 0.994 9 Y CA -1.137 56.972 58.100 0.016 0.000 1.031 9 Y CB 1.495 39.960 38.460 0.009 0.000 1.246 9 Y HN -0.301 nan 8.280 nan 0.000 0.449 10 R N 1.372 121.962 120.500 0.151 0.000 2.070 10 R HA -0.030 4.310 4.340 -0.000 0.000 0.233 10 R C -0.351 175.991 176.300 0.070 0.000 1.137 10 R CA 1.291 57.448 56.100 0.095 0.000 0.945 10 R CB 0.050 30.384 30.300 0.057 0.000 0.845 10 R HN 0.576 nan 8.270 nan 0.000 0.430 11 K N 0.699 121.133 120.400 0.056 0.000 2.267 11 K HA 0.232 4.552 4.320 -0.000 0.000 0.246 11 K C -0.743 175.859 176.600 0.004 0.000 0.954 11 K CA -0.674 55.611 56.287 -0.003 0.000 0.824 11 K CB 2.000 34.483 32.500 -0.027 0.000 1.167 11 K HN 0.043 nan 8.250 nan 0.000 0.431 12 Q N 0.431 120.210 119.800 -0.035 0.000 2.456 12 Q HA 0.278 4.618 4.340 -0.000 0.000 0.284 12 Q C -1.037 174.932 176.000 -0.051 0.000 1.061 12 Q CA -1.113 54.660 55.803 -0.049 0.000 0.799 12 Q CB 1.453 30.167 28.738 -0.040 0.000 1.445 12 Q HN 0.465 nan 8.270 nan 0.000 0.411 13 Q N 0.511 120.286 119.800 -0.042 0.000 2.614 13 Q HA 0.049 4.389 4.340 -0.000 0.000 0.244 13 Q C 0.588 176.606 176.000 0.030 0.000 1.097 13 Q CA 0.377 56.176 55.803 -0.005 0.000 0.986 13 Q CB 0.670 29.405 28.738 -0.005 0.000 1.308 13 Q HN 0.566 nan 8.270 nan 0.000 0.546 14 R N 0.324 120.889 120.500 0.109 0.000 2.066 14 R HA 0.091 4.431 4.340 -0.000 0.000 0.224 14 R C 0.821 177.303 176.300 0.303 0.000 1.122 14 R CA 0.582 56.845 56.100 0.271 0.000 0.974 14 R CB -0.355 30.169 30.300 0.373 0.000 0.871 14 R HN 0.882 nan 8.270 nan 0.000 0.435 15 G N 1.316 110.226 108.800 0.182 0.000 2.877 15 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.279 15 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.279 15 G C -0.849 174.150 174.900 0.165 0.000 1.431 15 G CA -0.033 45.155 45.100 0.147 0.000 0.883 15 G HN 0.383 nan 8.290 nan 0.000 0.547 16 R N -1.031 119.534 120.500 0.108 0.000 2.854 16 R HA 0.660 5.000 4.340 -0.000 0.000 0.271 16 R C 0.037 176.381 176.300 0.074 0.000 0.996 16 R CA -1.141 55.002 56.100 0.071 0.000 0.961 16 R CB 0.881 31.198 30.300 0.028 0.000 1.182 16 R HN 0.548 nan 8.270 nan 0.000 0.479 17 L N 4.469 125.716 121.223 0.040 0.000 2.325 17 L HA 0.206 4.546 4.340 -0.000 0.000 0.284 17 L C 0.797 177.680 176.870 0.022 0.000 1.089 17 L CA -0.473 54.392 54.840 0.042 0.000 0.836 17 L CB 0.976 43.041 42.059 0.011 0.000 1.184 17 L HN 0.665 nan 8.230 nan 0.000 0.444 18 K N 2.796 123.214 120.400 0.030 0.000 1.997 18 K HA 0.105 4.425 4.320 -0.000 0.000 0.219 18 K C 1.350 177.958 176.600 0.014 0.000 1.023 18 K CA 1.620 57.919 56.287 0.020 0.000 1.003 18 K CB -0.283 32.230 32.500 0.023 0.000 0.842 18 K HN 0.752 nan 8.250 nan 0.000 0.445 19 G N -2.372 106.438 108.800 0.016 0.000 3.755 19 G HA2 0.238 4.198 3.960 -0.000 0.000 0.180 19 G HA3 0.238 4.198 3.960 -0.000 0.000 0.180 19 G C 0.564 175.473 174.900 0.015 0.000 1.374 19 G CA 0.508 45.616 45.100 0.013 0.000 0.860 19 G HN 0.534 nan 8.290 nan 0.000 0.743 20 A N 0.459 123.288 122.820 0.016 0.000 3.155 20 A HA 0.518 4.838 4.320 -0.000 0.000 0.161 20 A C 1.485 179.079 177.584 0.016 0.000 1.282 20 A CA 2.565 54.611 52.037 0.015 0.000 1.112 20 A CB -0.405 18.603 19.000 0.014 0.000 1.427 20 A HN 0.660 nan 8.150 nan 0.000 0.696 21 T N -2.672 111.889 114.554 0.013 0.000 3.345 21 T HA 0.136 4.486 4.350 -0.000 0.000 0.273 21 T C 0.709 175.408 174.700 -0.001 0.000 0.853 21 T CA 0.516 62.621 62.100 0.008 0.000 0.812 21 T CB -0.086 68.785 68.868 0.004 0.000 1.246 21 T HN 0.792 nan 8.240 nan 0.000 0.737 22 K N 0.823 121.224 120.400 0.001 0.000 3.510 22 K HA -0.187 4.133 4.320 -0.000 0.000 0.312 22 K C 0.345 176.934 176.600 -0.019 0.000 1.271 22 K CA 1.427 57.713 56.287 -0.001 0.000 1.002 22 K CB -1.116 31.387 32.500 0.004 0.000 1.262 22 K HN 0.847 nan 8.250 nan 0.000 0.424 23 G N -3.207 105.569 108.800 -0.041 0.000 2.347 23 G HA2 0.451 4.410 3.960 -0.000 0.000 0.303 23 G HA3 0.451 4.410 3.960 -0.000 0.000 0.303 23 G C 0.349 175.168 174.900 -0.136 0.000 1.481 23 G CA 0.251 45.295 45.100 -0.093 0.000 0.914 23 G HN 1.059 nan 8.290 nan 0.000 0.638 24 G N -0.053 108.589 108.800 -0.264 0.000 2.182 24 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.248 24 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.248 24 G C 0.659 175.452 174.900 -0.178 0.000 1.042 24 G CA 1.248 46.194 45.100 -0.258 0.000 0.775 24 G HN 1.681 nan 8.290 nan 0.000 0.501 25 D N -0.856 119.425 120.400 -0.198 0.000 2.339 25 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 25 D C 0.729 177.132 176.300 0.171 0.000 1.050 25 D CA 0.690 54.687 54.000 -0.005 0.000 0.856 25 D CB -0.034 40.779 40.800 0.022 0.000 0.922 25 D HN 0.708 nan 8.370 nan 0.000 0.518 26 Y N -2.132 118.296 120.300 0.213 0.000 2.536 26 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 26 Y C 1.039 177.099 175.900 0.267 0.000 1.000 26 Y CA -1.750 56.597 58.100 0.412 0.000 1.051 26 Y CB 0.932 39.590 38.460 0.331 0.000 1.259 26 Y HN -0.332 nan 8.280 nan 0.000 0.468 27 V N 1.746 121.902 119.914 0.404 0.000 2.332 27 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 27 V C 2.249 178.550 176.094 0.346 0.000 1.055 27 V CA 3.167 65.523 62.300 0.094 0.000 1.038 27 V CB -1.497 30.086 31.823 -0.400 0.000 0.651 27 V HN 1.321 nan 8.190 nan 0.000 0.450 28 A N -2.031 121.044 122.820 0.424 0.000 4.542 28 A HA -0.316 4.004 4.320 -0.000 0.000 0.261 28 A C 1.003 178.747 177.584 0.266 0.000 0.766 28 A CA 2.670 54.948 52.037 0.402 0.000 1.062 28 A CB -1.442 17.982 19.000 0.707 0.000 1.038 28 A HN 0.541 nan 8.150 nan 0.000 0.714 29 F N -2.158 117.820 119.950 0.048 0.000 2.061 29 F HA 0.558 5.085 4.527 -0.000 0.000 0.207 29 F C 1.877 177.777 175.800 0.168 0.000 1.294 29 F CA -0.091 57.952 58.000 0.073 0.000 1.246 29 F CB -0.810 38.178 39.000 -0.020 0.000 1.941 29 F HN 0.300 nan 8.300 nan 0.000 0.128 30 G N 0.564 109.738 108.800 0.623 0.000 2.608 30 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.291 30 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.291 30 G C 0.280 175.242 174.900 0.103 0.000 1.306 30 G CA 0.376 45.675 45.100 0.331 0.000 1.085 30 G HN 0.462 nan 8.290 nan 0.000 0.619 31 D N -1.441 118.976 120.400 0.028 0.000 2.183 31 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 31 D C 0.060 176.076 176.300 -0.473 0.000 0.962 31 D CA 1.303 55.171 54.000 -0.220 0.000 0.849 31 D CB 0.130 40.821 40.800 -0.182 0.000 0.978 31 D HN 0.347 nan 8.370 nan 0.000 0.488 32 Y N -0.386 119.918 120.300 0.007 0.000 2.512 32 Y HA 0.593 5.143 4.550 -0.000 0.000 0.348 32 Y C 0.752 176.665 175.900 0.021 0.000 0.990 32 Y CA -1.099 57.002 58.100 0.000 0.000 1.033 32 Y CB 2.454 40.922 38.460 0.013 0.000 1.259 32 Y HN -0.188 nan 8.280 nan 0.000 0.461 33 G N 0.898 109.796 108.800 0.163 0.000 2.730 33 G HA2 0.658 4.618 3.960 -0.000 0.000 0.289 33 G HA3 0.658 4.618 3.960 -0.000 0.000 0.289 33 G C -2.399 172.587 174.900 0.144 0.000 1.341 33 G CA -0.851 44.332 45.100 0.139 0.000 0.932 33 G HN 0.438 nan 8.290 nan 0.000 0.481 34 L N 0.484 121.803 121.223 0.159 0.000 2.362 34 L HA 0.793 5.133 4.340 -0.000 0.000 0.275 34 L C -0.581 176.378 176.870 0.148 0.000 0.998 34 L CA -0.948 53.977 54.840 0.141 0.000 0.820 34 L CB 1.734 43.880 42.059 0.146 0.000 1.270 34 L HN 0.482 nan 8.230 nan 0.000 0.415 35 V N 4.285 124.267 119.914 0.114 0.000 2.864 35 V HA 0.919 5.039 4.120 -0.000 0.000 0.314 35 V C -0.322 175.819 176.094 0.078 0.000 1.073 35 V CA -0.305 62.057 62.300 0.102 0.000 0.956 35 V CB 2.125 34.012 31.823 0.108 0.000 1.023 35 V HN 1.010 nan 8.190 nan 0.000 0.435 36 A N 4.948 127.810 122.820 0.069 0.000 2.331 36 A HA 0.642 4.962 4.320 -0.000 0.000 0.283 36 A C 0.371 177.979 177.584 0.039 0.000 1.142 36 A CA -0.353 51.716 52.037 0.053 0.000 0.812 36 A CB 0.670 19.702 19.000 0.052 0.000 1.074 36 A HN 0.941 nan 8.150 nan 0.000 0.497 37 L N 0.994 122.233 121.223 0.027 0.000 2.388 37 L HA 0.184 4.524 4.340 -0.000 0.000 0.209 37 L C 0.725 177.603 176.870 0.012 0.000 1.061 37 L CA 0.371 55.223 54.840 0.019 0.000 0.834 37 L CB -0.177 41.889 42.059 0.013 0.000 1.029 37 L HN 0.835 nan 8.230 nan 0.000 0.473 38 E N 1.440 121.645 120.200 0.008 0.000 2.212 38 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 38 E C -2.641 173.959 176.600 0.002 0.000 0.902 38 E CA -2.510 53.890 56.400 -0.001 0.000 0.779 38 E CB 1.464 31.158 29.700 -0.011 0.000 1.172 38 E HN -0.133 nan 8.360 nan 0.000 0.409 39 P HA 0.267 nan 4.420 nan 0.000 0.272 39 P C -0.905 176.382 177.300 -0.022 0.000 1.223 39 P CA 0.015 63.115 63.100 -0.000 0.000 0.784 39 P CB 1.186 32.882 31.700 -0.007 0.000 0.923 40 A N 1.529 124.355 122.820 0.010 0.000 2.522 40 A HA 0.494 4.814 4.320 -0.000 0.000 0.291 40 A C -2.044 175.637 177.584 0.161 0.000 1.039 40 A CA -0.738 51.293 52.037 -0.011 0.000 0.643 40 A CB 0.391 19.387 19.000 -0.007 0.000 1.310 40 A HN 0.352 nan 8.150 nan 0.000 0.436 41 W N 1.055 122.323 121.300 -0.054 0.000 2.349 41 W HA 0.587 5.247 4.660 -0.000 0.000 0.309 41 W C -0.550 175.923 176.519 -0.078 0.000 1.083 41 W CA -1.274 56.028 57.345 -0.073 0.000 1.224 41 W CB 1.064 30.451 29.460 -0.121 0.000 1.256 41 W HN 0.356 nan 8.180 nan 0.000 0.461 42 I N 3.742 124.403 120.570 0.152 0.000 2.315 42 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 42 I C 1.012 177.147 176.117 0.030 0.000 1.006 42 I CA -0.616 60.732 61.300 0.079 0.000 1.265 42 I CB 0.443 38.487 38.000 0.074 0.000 1.387 42 I HN 0.273 nan 8.210 nan 0.000 0.475 43 T N 2.602 117.168 114.554 0.019 0.000 2.897 43 T HA 0.433 4.783 4.350 -0.000 0.000 0.294 43 T C 1.355 176.064 174.700 0.014 0.000 1.004 43 T CA -0.087 62.009 62.100 -0.006 0.000 1.106 43 T CB 1.606 70.464 68.868 -0.017 0.000 0.949 43 T HN 0.652 nan 8.240 nan 0.000 0.520 44 A N 3.059 125.884 122.820 0.010 0.000 1.884 44 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 44 A C 2.352 179.959 177.584 0.037 0.000 1.197 44 A CA 1.819 53.862 52.037 0.011 0.000 0.637 44 A CB -0.869 18.138 19.000 0.012 0.000 0.827 44 A HN 0.962 nan 8.150 nan 0.000 0.450 45 Q N -0.021 119.802 119.800 0.039 0.000 2.491 45 Q HA -0.064 4.276 4.340 -0.000 0.000 0.214 45 Q C 1.250 177.275 176.000 0.042 0.000 0.970 45 Q CA 1.197 57.025 55.803 0.041 0.000 0.960 45 Q CB -0.364 28.396 28.738 0.037 0.000 0.996 45 Q HN 0.845 nan 8.270 nan 0.000 0.524 46 Q N -0.065 119.766 119.800 0.051 0.000 2.387 46 Q HA 0.194 4.534 4.340 -0.000 0.000 0.208 46 Q C 2.167 178.228 176.000 0.101 0.000 0.935 46 Q CA 0.291 56.130 55.803 0.060 0.000 0.891 46 Q CB 0.311 29.084 28.738 0.059 0.000 1.007 46 Q HN 0.352 nan 8.270 nan 0.000 0.548 47 I N 1.043 121.694 120.570 0.135 0.000 2.113 47 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 47 I C 2.077 178.315 176.117 0.201 0.000 1.070 47 I CA 1.166 62.611 61.300 0.241 0.000 1.332 47 I CB -0.184 37.910 38.000 0.157 0.000 1.044 47 I HN 0.164 nan 8.210 nan 0.000 0.402 48 E N 1.054 121.326 120.200 0.120 0.000 2.463 48 E HA -0.153 4.197 4.350 -0.000 0.000 0.201 48 E C 1.794 178.431 176.600 0.062 0.000 1.045 48 E CA 1.050 57.504 56.400 0.090 0.000 0.872 48 E CB -0.040 29.699 29.700 0.065 0.000 0.797 48 E HN 0.475 nan 8.360 nan 0.000 0.538 49 A N -0.096 122.756 122.820 0.054 0.000 1.911 49 A HA 0.260 4.580 4.320 -0.000 0.000 0.212 49 A C 2.284 179.858 177.584 -0.016 0.000 1.189 49 A CA 1.057 53.105 52.037 0.017 0.000 0.639 49 A CB -0.575 18.434 19.000 0.015 0.000 0.839 49 A HN 0.320 nan 8.150 nan 0.000 0.449 50 A N 0.084 122.888 122.820 -0.026 0.000 1.832 50 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 50 A C 2.215 179.727 177.584 -0.120 0.000 1.200 50 A CA 1.689 53.630 52.037 -0.161 0.000 0.610 50 A CB -0.709 18.053 19.000 -0.396 0.000 0.842 50 A HN 0.483 nan 8.150 nan 0.000 0.444 51 R N -0.451 120.070 120.500 0.035 0.000 2.159 51 R HA -0.207 4.133 4.340 -0.000 0.000 0.249 51 R C 1.995 178.283 176.300 -0.020 0.000 1.136 51 R CA 2.435 58.578 56.100 0.071 0.000 0.951 51 R CB -0.696 29.694 30.300 0.150 0.000 0.876 51 R HN 0.319 nan 8.270 nan 0.000 0.440 52 V N 0.553 120.460 119.914 -0.012 0.000 2.343 52 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 52 V C 2.419 178.468 176.094 -0.076 0.000 1.051 52 V CA 1.976 64.257 62.300 -0.032 0.000 1.036 52 V CB -0.708 31.108 31.823 -0.012 0.000 0.654 52 V HN 0.595 nan 8.190 nan 0.000 0.451 53 A N -1.220 121.545 122.820 -0.091 0.000 2.066 53 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 53 A C 2.060 179.530 177.584 -0.190 0.000 1.157 53 A CA 1.849 53.820 52.037 -0.110 0.000 0.670 53 A CB -0.414 18.528 19.000 -0.096 0.000 0.804 53 A HN 0.470 nan 8.150 nan 0.000 0.453 54 M N 0.139 119.590 119.600 -0.250 0.000 2.091 54 M HA -0.121 4.359 4.480 -0.000 0.000 0.259 54 M C 2.235 178.120 176.300 -0.692 0.000 1.076 54 M CA 2.390 57.436 55.300 -0.424 0.000 1.111 54 M CB -0.571 31.853 32.600 -0.293 0.000 1.291 54 M HN 0.464 nan 8.290 nan 0.000 0.417 55 V N -0.487 119.159 119.914 -0.446 0.000 2.252 55 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 55 V C 2.310 178.247 176.094 -0.263 0.000 1.056 55 V CA 2.011 64.095 62.300 -0.360 0.000 1.022 55 V CB -1.124 30.657 31.823 -0.070 0.000 0.641 55 V HN 0.518 nan 8.190 nan 0.000 0.445 56 R N -0.172 120.236 120.500 -0.154 0.000 2.162 56 R HA -0.294 4.046 4.340 -0.000 0.000 0.245 56 R C 2.442 178.698 176.300 -0.072 0.000 1.129 56 R CA 2.490 58.542 56.100 -0.081 0.000 0.940 56 R CB -1.767 28.494 30.300 -0.065 0.000 0.875 56 R HN 0.880 nan 8.270 nan 0.000 0.437 57 H N 1.056 119.989 119.070 -0.229 0.000 2.362 57 H HA -0.197 4.359 4.556 -0.000 0.000 0.294 57 H C 0.055 175.367 175.328 -0.027 0.000 1.113 57 H CA 1.857 57.805 56.048 -0.166 0.000 1.253 57 H CB -0.079 29.538 29.762 -0.241 0.000 1.363 57 H HN 0.167 nan 8.280 nan 0.000 0.494 58 F N 0.298 120.351 119.950 0.171 0.000 2.564 58 F HA 0.494 5.021 4.527 0.000 0.000 0.361 58 F C -0.304 175.516 175.800 0.033 0.000 1.161 58 F CA -1.593 56.459 58.000 0.087 0.000 1.198 58 F CB -0.375 38.742 39.000 0.195 0.000 1.424 58 F HN -0.258 nan 8.300 nan 0.000 0.517 59 R N 1.986 122.613 120.500 0.212 0.000 2.566 59 R HA 0.133 4.473 4.340 -0.000 0.000 0.273 59 R C 0.651 177.036 176.300 0.142 0.000 0.981 59 R CA 0.211 56.394 56.100 0.140 0.000 1.091 59 R CB 0.003 30.341 30.300 0.063 0.000 0.924 59 R HN 0.689 nan 8.270 nan 0.000 0.411 60 R N -0.012 120.561 120.500 0.122 0.000 3.758 60 R HA -0.201 4.139 4.340 -0.000 0.000 0.299 60 R C 0.725 177.069 176.300 0.072 0.000 1.182 60 R CA 0.560 56.710 56.100 0.082 0.000 0.809 60 R CB -1.846 28.481 30.300 0.045 0.000 1.249 60 R HN 0.951 nan 8.270 nan 0.000 0.497 61 G N -0.610 108.285 108.800 0.159 0.000 2.583 61 G HA2 0.379 4.339 3.960 -0.000 0.000 0.275 61 G HA3 0.379 4.339 3.960 -0.000 0.000 0.275 61 G C 1.040 175.869 174.900 -0.120 0.000 1.342 61 G CA -0.143 44.925 45.100 -0.054 0.000 1.030 61 G HN 0.247 nan 8.290 nan 0.000 0.520 62 G N -1.081 107.516 108.800 -0.339 0.000 2.572 62 G HA2 0.291 4.251 3.960 -0.000 0.000 0.144 62 G HA3 0.291 4.251 3.960 -0.000 0.000 0.144 62 G C 0.131 174.976 174.900 -0.091 0.000 1.747 62 G CA 0.234 45.215 45.100 -0.199 0.000 1.007 62 G HN 0.631 nan 8.290 nan 0.000 0.452 63 K N -0.434 119.875 120.400 -0.150 0.000 2.471 63 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 63 K C -0.994 175.372 176.600 -0.389 0.000 0.938 63 K CA -0.531 55.636 56.287 -0.200 0.000 0.796 63 K CB 1.448 33.813 32.500 -0.224 0.000 1.161 63 K HN 0.290 nan 8.250 nan 0.000 0.425 64 I N 4.216 124.673 120.570 -0.188 0.000 2.385 64 I HA 0.293 4.463 4.170 -0.000 0.000 0.294 64 I C -0.752 175.304 176.117 -0.101 0.000 0.988 64 I CA -0.745 60.487 61.300 -0.114 0.000 1.265 64 I CB 0.658 38.715 38.000 0.096 0.000 1.388 64 I HN 0.407 nan 8.210 nan 0.000 0.480 65 F N 6.256 126.257 119.950 0.086 0.000 2.403 65 F HA 0.404 4.931 4.527 -0.000 0.000 0.355 65 F C 0.395 176.134 175.800 -0.102 0.000 1.119 65 F CA -1.380 56.596 58.000 -0.040 0.000 1.007 65 F CB 1.003 39.920 39.000 -0.137 0.000 1.194 65 F HN 0.229 nan 8.300 nan 0.000 0.443 66 I N 1.239 121.832 120.570 0.038 0.000 2.256 66 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 66 I C 1.293 177.262 176.117 -0.247 0.000 1.127 66 I CA -0.649 60.520 61.300 -0.217 0.000 1.247 66 I CB 0.782 38.703 38.000 -0.130 0.000 1.460 66 I HN 0.477 nan 8.210 nan 0.000 0.511 67 R N 5.421 125.736 120.500 -0.308 0.000 2.091 67 R HA 0.011 4.351 4.340 -0.000 0.000 0.238 67 R C 0.957 177.137 176.300 -0.201 0.000 1.136 67 R CA 1.526 57.463 56.100 -0.272 0.000 0.959 67 R CB -0.226 29.928 30.300 -0.243 0.000 0.856 67 R HN 0.886 nan 8.270 nan 0.000 0.437 68 I N -3.075 117.374 120.570 -0.202 0.000 2.834 68 I HA 0.368 4.538 4.170 -0.000 0.000 0.305 68 I C -0.769 175.379 176.117 0.051 0.000 1.008 68 I CA -0.812 60.438 61.300 -0.083 0.000 1.273 68 I CB 1.095 39.038 38.000 -0.095 0.000 1.432 68 I HN -0.141 nan 8.210 nan 0.000 0.557 69 F N 4.798 124.681 119.950 -0.112 0.000 2.585 69 F HA 0.513 5.040 4.527 -0.000 0.000 0.319 69 F C -2.553 173.207 175.800 -0.067 0.000 1.165 69 F CA -2.681 55.264 58.000 -0.092 0.000 0.949 69 F CB 2.083 41.029 39.000 -0.091 0.000 1.218 69 F HN 0.308 nan 8.300 nan 0.000 0.453 70 P HA 0.104 nan 4.420 nan 0.000 0.266 70 P C -0.311 176.642 177.300 -0.579 0.000 1.419 70 P CA 0.248 63.093 63.100 -0.426 0.000 1.112 70 P CB 0.279 31.800 31.700 -0.299 0.000 1.438 71 D N 1.890 122.097 120.400 -0.321 0.000 2.363 71 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 71 D C 0.120 176.415 176.300 -0.008 0.000 1.093 71 D CA -0.139 53.746 54.000 -0.191 0.000 0.837 71 D CB 0.512 41.306 40.800 -0.010 0.000 0.948 71 D HN 0.245 nan 8.370 nan 0.000 0.507 72 K N 1.404 121.791 120.400 -0.020 0.000 2.213 72 K HA 0.386 4.706 4.320 -0.000 0.000 0.270 72 K C -2.851 173.716 176.600 -0.056 0.000 1.002 72 K CA -2.029 54.212 56.287 -0.076 0.000 0.868 72 K CB 1.875 34.187 32.500 -0.313 0.000 1.093 72 K HN -0.163 nan 8.250 nan 0.000 0.454 73 P HA 0.050 nan 4.420 nan 0.000 0.287 73 P C -1.571 175.531 177.300 -0.329 0.000 1.294 73 P CA -0.338 62.464 63.100 -0.495 0.000 0.776 73 P CB 0.300 31.813 31.700 -0.311 0.000 0.889 74 Y N 3.444 123.454 120.300 -0.483 0.000 2.383 74 Y HA 0.333 4.883 4.550 -0.000 0.000 0.344 74 Y C 0.109 175.886 175.900 -0.204 0.000 0.986 74 Y CA -0.069 57.855 58.100 -0.293 0.000 1.175 74 Y CB 0.350 38.691 38.460 -0.198 0.000 1.152 74 Y HN 0.208 nan 8.280 nan 0.000 0.511 75 T N 7.170 121.451 114.554 -0.455 0.000 2.875 75 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 75 T C -1.146 173.240 174.700 -0.524 0.000 0.995 75 T CA -0.680 61.185 62.100 -0.391 0.000 1.060 75 T CB 0.397 69.136 68.868 -0.215 0.000 0.967 75 T HN 0.652 nan 8.240 nan 0.000 0.476 76 K N 2.879 123.074 120.400 -0.343 0.000 2.589 76 K HA 0.304 4.624 4.320 -0.000 0.000 0.253 76 K C -0.770 175.745 176.600 -0.143 0.000 0.974 76 K CA -0.702 55.424 56.287 -0.268 0.000 0.835 76 K CB 1.125 33.448 32.500 -0.296 0.000 1.272 76 K HN 0.430 nan 8.250 nan 0.000 0.444 77 K N 3.075 123.414 120.400 -0.102 0.000 2.230 77 K HA 0.172 4.492 4.320 -0.000 0.000 0.253 77 K C -2.206 174.365 176.600 -0.049 0.000 1.008 77 K CA -1.324 54.925 56.287 -0.064 0.000 0.910 77 K CB 0.158 32.629 32.500 -0.048 0.000 0.994 77 K HN 0.412 nan 8.250 nan 0.000 0.495 78 P HA 0.008 nan 4.420 nan 0.000 0.271 78 P C -0.547 176.742 177.300 -0.018 0.000 1.233 78 P CA -0.305 62.781 63.100 -0.024 0.000 0.789 78 P CB 0.454 32.142 31.700 -0.020 0.000 0.951 79 L N 1.846 123.062 121.223 -0.012 0.000 2.410 79 L HA 0.008 4.348 4.340 -0.000 0.000 0.273 79 L C 0.578 177.444 176.870 -0.007 0.000 1.152 79 L CA 0.373 55.209 54.840 -0.007 0.000 0.855 79 L CB -0.363 41.694 42.059 -0.003 0.000 1.129 79 L HN 0.629 nan 8.230 nan 0.000 0.463 80 E N 0.622 120.819 120.200 -0.006 0.000 2.868 80 E HA -0.213 4.137 4.350 -0.000 0.000 0.278 80 E C -0.420 176.176 176.600 -0.007 0.000 1.009 80 E CA 0.570 56.966 56.400 -0.005 0.000 0.856 80 E CB -1.363 28.335 29.700 -0.004 0.000 1.428 80 E HN 0.484 nan 8.360 nan 0.000 0.423 81 V N -2.583 117.326 119.914 -0.009 0.000 3.234 81 V HA 0.627 4.747 4.120 -0.000 0.000 0.317 81 V C 0.658 176.746 176.094 -0.010 0.000 1.081 81 V CA -0.735 61.559 62.300 -0.010 0.000 1.037 81 V CB 1.777 33.592 31.823 -0.013 0.000 1.148 81 V HN 0.145 nan 8.190 nan 0.000 0.453 82 R N 1.087 121.581 120.500 -0.009 0.000 2.700 82 R HA 0.595 4.935 4.340 -0.000 0.000 0.253 82 R C -0.332 175.962 176.300 -0.010 0.000 1.091 82 R CA -1.144 54.951 56.100 -0.008 0.000 1.104 82 R CB 0.596 30.892 30.300 -0.007 0.000 1.202 82 R HN 0.624 nan 8.270 nan 0.000 0.532 83 M N 0.979 120.573 119.600 -0.009 0.000 2.252 83 M HA 0.159 4.639 4.480 -0.000 0.000 0.333 83 M C 0.854 177.148 176.300 -0.009 0.000 1.111 83 M CA 0.689 55.984 55.300 -0.010 0.000 1.140 83 M CB -0.301 32.295 32.600 -0.007 0.000 1.538 83 M HN 0.875 nan 8.290 nan 0.000 0.448 84 G N 2.264 111.058 108.800 -0.011 0.000 2.712 84 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.683 84 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.683 84 G C -0.678 174.215 174.900 -0.011 0.000 1.320 84 G CA -0.494 44.600 45.100 -0.010 0.000 0.847 84 G HN 0.786 nan 8.290 nan 0.000 0.553 85 K N -1.228 119.166 120.400 -0.010 0.000 3.315 85 K HA 0.343 4.663 4.320 -0.000 0.000 0.270 85 K C 1.304 177.897 176.600 -0.012 0.000 1.139 85 K CA 2.296 58.577 56.287 -0.010 0.000 0.806 85 K CB -1.361 31.133 32.500 -0.010 0.000 1.300 85 K HN 2.838 nan 8.250 nan 0.000 0.475 86 G N -0.278 108.515 108.800 -0.012 0.000 2.795 86 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.664 86 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.664 86 G C -0.662 174.226 174.900 -0.020 0.000 1.381 86 G CA -0.226 44.866 45.100 -0.014 0.000 0.853 86 G HN 0.399 nan 8.290 nan 0.000 0.545 87 K N 0.368 120.754 120.400 -0.023 0.000 2.174 87 K HA 0.575 4.895 4.320 -0.000 0.000 0.275 87 K C 1.396 177.968 176.600 -0.045 0.000 1.015 87 K CA 0.124 56.391 56.287 -0.034 0.000 0.933 87 K CB 0.460 32.941 32.500 -0.032 0.000 1.025 87 K HN 1.268 nan 8.250 nan 0.000 0.463 88 G N 2.540 111.303 108.800 -0.062 0.000 2.846 88 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.257 88 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.257 88 G C -0.369 174.482 174.900 -0.083 0.000 1.253 88 G CA -0.325 44.727 45.100 -0.079 0.000 0.918 88 G HN 0.839 nan 8.290 nan 0.000 0.597 89 N N -2.188 116.460 118.700 -0.087 0.000 2.476 89 N HA 0.341 5.081 4.740 -0.000 0.000 0.275 89 N C -0.365 175.074 175.510 -0.120 0.000 1.190 89 N CA -0.856 52.146 53.050 -0.080 0.000 0.977 89 N CB 1.531 39.984 38.487 -0.058 0.000 1.200 89 N HN 0.160 nan 8.380 nan 0.000 0.515 90 V N 2.235 122.081 119.914 -0.113 0.000 2.427 90 V HA -0.015 4.105 4.120 -0.000 0.000 0.268 90 V C 1.277 177.280 176.094 -0.152 0.000 1.046 90 V CA 0.272 62.468 62.300 -0.173 0.000 0.970 90 V CB 0.913 32.626 31.823 -0.184 0.000 1.001 90 V HN 0.759 nan 8.190 nan 0.000 0.476 91 E N 4.122 124.219 120.200 -0.171 0.000 2.024 91 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 91 E C 0.834 177.406 176.600 -0.046 0.000 0.974 91 E CA 1.365 57.718 56.400 -0.078 0.000 0.810 91 E CB 0.653 30.324 29.700 -0.048 0.000 0.775 91 E HN 0.744 nan 8.360 nan 0.000 0.453 92 G N -1.550 107.214 108.800 -0.060 0.000 2.947 92 G HA2 0.507 4.467 3.960 -0.000 0.000 0.293 92 G HA3 0.507 4.467 3.960 -0.000 0.000 0.293 92 G C -1.573 173.132 174.900 -0.324 0.000 1.243 92 G CA -0.600 44.466 45.100 -0.056 0.000 0.802 92 G HN 0.135 nan 8.290 nan 0.000 0.560 93 Y N -0.809 119.473 120.300 -0.029 0.000 2.477 93 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 93 Y C 0.352 176.154 175.900 -0.164 0.000 0.981 93 Y CA -0.764 57.267 58.100 -0.116 0.000 1.033 93 Y CB 2.515 40.869 38.460 -0.176 0.000 1.245 93 Y HN 0.515 nan 8.280 nan 0.000 0.455 94 V N -0.591 119.262 119.914 -0.101 0.000 3.158 94 V HA 1.048 5.168 4.120 -0.000 0.000 0.315 94 V C -0.811 175.178 176.094 -0.175 0.000 1.148 94 V CA -1.315 60.890 62.300 -0.159 0.000 1.042 94 V CB 1.687 33.342 31.823 -0.281 0.000 1.101 94 V HN 0.907 nan 8.190 nan 0.000 0.448 95 A N 0.848 123.602 122.820 -0.110 0.000 2.353 95 A HA 0.772 5.092 4.320 -0.000 0.000 0.299 95 A C -0.674 176.912 177.584 0.003 0.000 1.089 95 A CA -0.628 51.362 52.037 -0.079 0.000 0.736 95 A CB 1.423 20.390 19.000 -0.054 0.000 1.195 95 A HN 1.234 nan 8.150 nan 0.000 0.447 96 V N 2.609 122.528 119.914 0.008 0.000 2.521 96 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 96 V C -0.040 176.115 176.094 0.102 0.000 1.034 96 V CA 0.050 62.431 62.300 0.135 0.000 1.045 96 V CB 0.931 32.827 31.823 0.122 0.000 0.974 96 V HN 0.585 nan 8.190 nan 0.000 0.480 97 V N 5.887 125.876 119.914 0.125 0.000 2.482 97 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 97 V C -0.054 176.079 176.094 0.066 0.000 1.026 97 V CA -0.999 61.346 62.300 0.075 0.000 0.856 97 V CB 1.602 33.467 31.823 0.070 0.000 1.001 97 V HN 0.830 nan 8.190 nan 0.000 0.424 98 K N 4.501 124.930 120.400 0.048 0.000 2.118 98 K HA 0.537 4.857 4.320 -0.000 0.000 0.254 98 K C -2.716 173.902 176.600 0.030 0.000 0.961 98 K CA -1.975 54.334 56.287 0.037 0.000 0.876 98 K CB 1.647 34.166 32.500 0.033 0.000 1.077 98 K HN 0.322 nan 8.250 nan 0.000 0.440 99 P HA -0.116 nan 4.420 nan 0.000 0.261 99 P C 0.439 177.756 177.300 0.029 0.000 1.173 99 P CA 1.166 64.281 63.100 0.025 0.000 0.760 99 P CB 0.312 32.023 31.700 0.018 0.000 0.783 100 G N 1.655 110.478 108.800 0.037 0.000 2.176 100 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 100 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 100 G C 0.191 175.118 174.900 0.045 0.000 0.986 100 G CA -0.184 44.943 45.100 0.044 0.000 0.643 100 G HN 0.714 nan 8.290 nan 0.000 0.522 101 R N 0.480 121.003 120.500 0.038 0.000 2.349 101 R HA 0.592 4.932 4.340 -0.000 0.000 0.299 101 R C 0.211 176.536 176.300 0.041 0.000 1.027 101 R CA -0.364 55.750 56.100 0.023 0.000 0.958 101 R CB 1.125 31.431 30.300 0.011 0.000 1.047 101 R HN 0.164 nan 8.270 nan 0.000 0.468 102 V N 7.330 127.261 119.914 0.028 0.000 2.408 102 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 102 V C 0.881 176.978 176.094 0.004 0.000 1.047 102 V CA -0.045 62.285 62.300 0.049 0.000 0.937 102 V CB 1.009 32.863 31.823 0.051 0.000 0.999 102 V HN 0.960 nan 8.190 nan 0.000 0.472 103 M N 3.618 123.247 119.600 0.048 0.000 2.412 103 M HA 0.326 4.806 4.480 -0.000 0.000 0.263 103 M C -0.243 175.877 176.300 -0.300 0.000 1.122 103 M CA 1.486 56.736 55.300 -0.084 0.000 1.179 103 M CB 0.347 33.007 32.600 0.100 0.000 1.335 103 M HN 0.470 nan 8.290 nan 0.000 0.465 104 F N 0.175 120.142 119.950 0.029 0.000 2.577 104 F HA 0.500 5.027 4.527 -0.000 0.000 0.318 104 F C -0.604 175.236 175.800 0.067 0.000 1.065 104 F CA -1.138 56.888 58.000 0.044 0.000 0.929 104 F CB 1.531 40.550 39.000 0.031 0.000 1.237 104 F HN -0.114 nan 8.300 nan 0.000 0.468 105 E N 1.212 121.582 120.200 0.284 0.000 2.304 105 E HA 0.598 4.948 4.350 -0.000 0.000 0.277 105 E C -1.565 175.133 176.600 0.164 0.000 0.898 105 E CA -0.925 55.618 56.400 0.239 0.000 0.764 105 E CB 2.943 32.816 29.700 0.288 0.000 1.216 105 E HN 0.376 nan 8.360 nan 0.000 0.419 106 V N -0.857 119.137 119.914 0.134 0.000 3.096 106 V HA 1.025 5.145 4.120 -0.000 0.000 0.319 106 V C -0.204 175.899 176.094 0.015 0.000 1.103 106 V CA -0.826 61.494 62.300 0.034 0.000 1.016 106 V CB 1.531 33.432 31.823 0.129 0.000 1.090 106 V HN 0.837 nan 8.190 nan 0.000 0.449 107 A N -0.103 122.664 122.820 -0.089 0.000 2.608 107 A HA 0.796 5.116 4.320 -0.000 0.000 0.292 107 A C 0.360 177.890 177.584 -0.091 0.000 1.066 107 A CA -0.079 51.934 52.037 -0.040 0.000 0.676 107 A CB 0.917 19.907 19.000 -0.016 0.000 1.277 107 A HN 2.654 nan 8.150 nan 0.000 0.413 108 G N -1.183 107.589 108.800 -0.046 0.000 2.225 108 G HA2 0.253 4.213 3.960 -0.000 0.000 0.264 108 G HA3 0.253 4.213 3.960 -0.000 0.000 0.264 108 G C 0.036 174.852 174.900 -0.140 0.000 1.060 108 G CA 0.914 45.969 45.100 -0.075 0.000 0.833 108 G HN 2.256 nan 8.290 nan 0.000 0.498 109 V N -1.171 118.671 119.914 -0.119 0.000 3.147 109 V HA 0.805 4.925 4.120 -0.000 0.000 0.299 109 V C 0.903 176.949 176.094 -0.079 0.000 1.302 109 V CA 0.614 62.802 62.300 -0.187 0.000 1.015 109 V CB 1.798 33.371 31.823 -0.417 0.000 1.086 109 V HN 1.243 nan 8.190 nan 0.000 0.437 110 T N 1.608 116.114 114.554 -0.080 0.000 2.533 110 T HA -0.021 4.329 4.350 -0.000 0.000 0.366 110 T C 0.993 175.646 174.700 -0.078 0.000 1.055 110 T CA 1.481 63.557 62.100 -0.039 0.000 1.043 110 T CB 0.433 69.280 68.868 -0.034 0.000 1.044 110 T HN 0.976 nan 8.240 nan 0.000 0.535 111 E N -0.773 119.373 120.200 -0.089 0.000 2.216 111 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 111 E C 1.936 178.389 176.600 -0.246 0.000 0.973 111 E CA 0.424 56.657 56.400 -0.278 0.000 0.851 111 E CB -0.054 29.582 29.700 -0.106 0.000 0.804 111 E HN 0.820 nan 8.360 nan 0.000 0.477 112 E N 0.269 120.408 120.200 -0.102 0.000 2.274 112 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 112 E C 1.908 178.506 176.600 -0.003 0.000 0.996 112 E CA 0.755 57.127 56.400 -0.048 0.000 0.840 112 E CB 0.234 29.932 29.700 -0.005 0.000 0.772 112 E HN 0.295 nan 8.360 nan 0.000 0.491 113 Q N -0.346 119.460 119.800 0.011 0.000 2.089 113 Q HA 0.006 4.346 4.340 -0.000 0.000 0.195 113 Q C 2.225 178.230 176.000 0.008 0.000 0.963 113 Q CA 0.893 56.792 55.803 0.161 0.000 0.834 113 Q CB 0.004 28.852 28.738 0.183 0.000 0.906 113 Q HN 0.292 nan 8.270 nan 0.000 0.452 114 A N 1.109 123.860 122.820 -0.115 0.000 1.883 114 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 114 A C 2.077 179.536 177.584 -0.208 0.000 1.186 114 A CA 1.417 53.353 52.037 -0.169 0.000 0.624 114 A CB -0.454 18.300 19.000 -0.408 0.000 0.822 114 A HN 0.251 nan 8.150 nan 0.000 0.444 115 M N -1.000 118.448 119.600 -0.252 0.000 2.080 115 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 115 M C 2.055 178.282 176.300 -0.121 0.000 1.068 115 M CA 2.076 57.275 55.300 -0.169 0.000 1.109 115 M CB -1.231 31.288 32.600 -0.136 0.000 1.342 115 M HN 0.597 nan 8.290 nan 0.000 0.405 116 E N 0.320 120.450 120.200 -0.118 0.000 2.015 116 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 116 E C 1.957 178.373 176.600 -0.308 0.000 0.991 116 E CA 1.742 58.072 56.400 -0.118 0.000 0.802 116 E CB -0.319 29.430 29.700 0.082 0.000 0.759 116 E HN 0.335 nan 8.360 nan 0.000 0.447 117 A N 1.129 123.576 122.820 -0.622 0.000 1.859 117 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 117 A C 2.379 179.783 177.584 -0.300 0.000 1.209 117 A CA 2.090 53.770 52.037 -0.594 0.000 0.639 117 A CB -1.291 17.445 19.000 -0.440 0.000 0.835 117 A HN 0.385 nan 8.150 nan 0.000 0.450 118 L N -1.113 119.991 121.223 -0.197 0.000 2.189 118 L HA -0.226 4.114 4.340 -0.000 0.000 0.214 118 L C 2.816 179.598 176.870 -0.146 0.000 1.097 118 L CA 1.771 56.518 54.840 -0.154 0.000 0.764 118 L CB -0.553 41.465 42.059 -0.068 0.000 0.900 118 L HN 0.544 nan 8.230 nan 0.000 0.436 119 R N 0.418 120.847 120.500 -0.119 0.000 2.092 119 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 119 R C 2.212 178.496 176.300 -0.027 0.000 1.119 119 R CA 1.194 57.251 56.100 -0.072 0.000 0.970 119 R CB 0.075 30.365 30.300 -0.017 0.000 0.864 119 R HN 0.222 nan 8.270 nan 0.000 0.440 120 I N 1.079 121.631 120.570 -0.030 0.000 2.286 120 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 120 I C 2.565 178.644 176.117 -0.063 0.000 1.104 120 I CA 1.258 62.575 61.300 0.028 0.000 1.397 120 I CB -1.637 36.336 38.000 -0.045 0.000 1.072 120 I HN 0.213 nan 8.210 nan 0.000 0.417 121 A N 1.310 124.011 122.820 -0.198 0.000 1.948 121 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 121 A C 2.515 179.953 177.584 -0.243 0.000 1.177 121 A CA 2.085 53.926 52.037 -0.326 0.000 0.636 121 A CB -1.395 17.269 19.000 -0.561 0.000 0.815 121 A HN 0.443 nan 8.150 nan 0.000 0.449 122 G N -1.766 106.913 108.800 -0.203 0.000 2.422 122 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 122 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 122 G C 1.417 176.200 174.900 -0.195 0.000 1.146 122 G CA 0.989 45.970 45.100 -0.199 0.000 0.769 122 G HN 0.702 nan 8.290 nan 0.000 0.547 123 H N 0.323 119.348 119.070 -0.075 0.000 2.545 123 H HA 0.062 4.618 4.556 -0.000 0.000 0.282 123 H C 1.549 176.846 175.328 -0.051 0.000 1.020 123 H CA 0.918 56.933 56.048 -0.054 0.000 1.243 123 H CB 0.417 30.148 29.762 -0.051 0.000 1.377 123 H HN 0.215 nan 8.280 nan 0.000 0.581 124 K N 0.525 120.939 120.400 0.023 0.000 2.374 124 K HA 0.230 4.550 4.320 -0.000 0.000 0.196 124 K C 0.537 177.138 176.600 0.002 0.000 1.023 124 K CA 0.047 56.337 56.287 0.004 0.000 1.103 124 K CB 0.822 33.302 32.500 -0.033 0.000 0.848 124 K HN 0.205 nan 8.250 nan 0.000 0.528 125 L N 2.051 123.269 121.223 -0.009 0.000 2.330 125 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 125 L C -1.314 175.558 176.870 0.003 0.000 1.013 125 L CA -1.723 53.121 54.840 0.006 0.000 0.816 125 L CB 1.597 43.662 42.059 0.010 0.000 1.287 125 L HN -0.206 nan 8.230 nan 0.000 0.435 126 P HA 0.051 nan 4.420 nan 0.000 0.245 126 P C -0.050 177.246 177.300 -0.007 0.000 1.212 126 P CA 0.733 63.833 63.100 -0.000 0.000 0.774 126 P CB 0.320 32.019 31.700 -0.002 0.000 0.999 127 I N -4.016 116.551 120.570 -0.005 0.000 3.170 127 I HA 0.544 4.714 4.170 -0.000 0.000 0.312 127 I C -0.471 175.633 176.117 -0.021 0.000 1.085 127 I CA -1.898 59.397 61.300 -0.009 0.000 0.999 127 I CB 1.828 39.830 38.000 0.004 0.000 1.233 127 I HN -0.424 nan 8.210 nan 0.000 0.467 128 K N 1.487 121.876 120.400 -0.019 0.000 2.205 128 K HA 0.449 4.769 4.320 -0.000 0.000 0.279 128 K C -0.168 176.421 176.600 -0.017 0.000 1.027 128 K CA -0.383 55.886 56.287 -0.029 0.000 0.932 128 K CB 1.505 33.993 32.500 -0.020 0.000 1.032 128 K HN 0.830 nan 8.250 nan 0.000 0.466 129 T N -0.643 113.891 114.554 -0.033 0.000 2.841 129 T HA 0.543 4.893 4.350 -0.000 0.000 0.276 129 T C -0.802 173.896 174.700 -0.003 0.000 1.003 129 T CA -0.974 61.119 62.100 -0.011 0.000 0.995 129 T CB 1.620 70.471 68.868 -0.030 0.000 1.260 129 T HN 0.503 nan 8.240 nan 0.000 0.581 130 K N 0.428 120.841 120.400 0.021 0.000 2.570 130 K HA 0.463 4.783 4.320 -0.000 0.000 0.256 130 K C -1.415 175.221 176.600 0.059 0.000 0.939 130 K CA -0.720 55.588 56.287 0.035 0.000 0.833 130 K CB 1.756 34.285 32.500 0.048 0.000 1.318 130 K HN 0.720 nan 8.250 nan 0.000 0.433 131 I N 3.499 124.105 120.570 0.060 0.000 2.834 131 I HA 0.455 4.625 4.170 -0.000 0.000 0.305 131 I C 0.309 176.507 176.117 0.134 0.000 1.008 131 I CA -0.881 60.472 61.300 0.088 0.000 1.273 131 I CB 1.481 39.519 38.000 0.064 0.000 1.432 131 I HN 0.475 nan 8.210 nan 0.000 0.557 132 V N 1.297 121.315 119.914 0.174 0.000 3.202 132 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 132 V C -0.154 176.051 176.094 0.186 0.000 1.283 132 V CA -0.832 61.587 62.300 0.199 0.000 1.065 132 V CB 1.992 33.955 31.823 0.233 0.000 1.079 132 V HN 0.877 nan 8.190 nan 0.000 0.448 133 R N 0.397 120.970 120.500 0.123 0.000 1.730 133 R HA 0.602 4.942 4.340 -0.000 0.000 0.132 133 R C 1.262 177.401 176.300 -0.269 0.000 2.109 133 R CA 0.402 56.452 56.100 -0.084 0.000 1.772 133 R CB 0.347 30.659 30.300 0.020 0.000 1.311 133 R HN 0.844 nan 8.270 nan 0.000 0.482 134 R N -0.086 120.371 120.500 -0.072 0.000 2.531 134 R HA -0.018 4.322 4.340 -0.000 0.000 0.093 134 R C -0.116 176.375 176.300 0.317 0.000 0.512 134 R CA 0.492 56.505 56.100 -0.145 0.000 0.739 134 R CB -0.184 29.982 30.300 -0.225 0.000 0.992 134 R HN 0.655 nan 8.270 nan 0.000 0.573 135 D N 0.881 121.523 120.400 0.403 0.000 2.087 135 D HA -0.152 4.487 4.640 -0.000 0.000 0.218 135 D C 1.319 177.694 176.300 0.125 0.000 0.982 135 D CA 1.301 55.420 54.000 0.199 0.000 0.900 135 D CB -0.522 40.345 40.800 0.111 0.000 1.072 135 D HN 0.167 nan 8.370 nan 0.000 0.459 136 A N -0.237 122.546 122.820 -0.061 0.000 2.216 136 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 136 A C 0.541 178.013 177.584 -0.187 0.000 1.160 136 A CA 0.142 52.079 52.037 -0.167 0.000 0.725 136 A CB -1.314 17.540 19.000 -0.242 0.000 0.784 136 A HN 0.401 nan 8.150 nan 0.000 0.472 137 Y N 1.483 121.770 120.300 -0.021 0.000 2.517 137 Y HA 0.203 4.753 4.550 -0.000 0.000 0.341 137 Y C -0.311 175.500 175.900 -0.149 0.000 1.247 137 Y CA -0.401 57.663 58.100 -0.060 0.000 1.774 137 Y CB -0.070 38.404 38.460 0.022 0.000 1.641 137 Y HN 0.245 nan 8.280 nan 0.000 0.457 138 D N 2.112 122.459 120.400 -0.089 0.000 2.945 138 D HA 0.060 4.700 4.640 -0.000 0.000 0.369 138 D C -0.025 176.175 176.300 -0.167 0.000 1.294 138 D CA -0.150 53.785 54.000 -0.109 0.000 0.778 138 D CB 0.660 41.424 40.800 -0.059 0.000 1.188 138 D HN 0.464 nan 8.370 nan 0.000 0.479 139 E N 0.723 120.736 120.200 -0.311 0.000 2.303 139 E HA 0.166 4.516 4.350 -0.000 0.000 0.211 139 E C 1.326 177.809 176.600 -0.196 0.000 1.223 139 E CA -0.168 56.063 56.400 -0.281 0.000 1.344 139 E CB -0.027 29.389 29.700 -0.474 0.000 1.299 139 E HN 0.308 nan 8.360 nan 0.000 0.441 140 A N 0.760 123.494 122.820 -0.144 0.000 2.264 140 A HA -0.055 4.265 4.320 -0.000 0.000 0.207 140 A C 0.285 177.830 177.584 -0.065 0.000 1.196 140 A CA 0.349 52.327 52.037 -0.098 0.000 0.778 140 A CB -0.159 18.792 19.000 -0.081 0.000 0.779 140 A HN 0.257 nan 8.150 nan 0.000 0.483 141 Q N 0.000 119.764 119.800 -0.059 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 141 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481