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 1u79_1_E DATA FIRST_RESID 5 DATA SEQUENCE cEFSVSPSGL AFcDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GcKGGScLIP PASVLLFDIE YIGKA 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 5 c HA 0.000 nan 4.570 nan 0.000 0.325 5 c C 0.000 173.843 174.090 -0.411 0.000 1.270 5 c CA 0.000 56.146 56.329 -0.305 0.000 1.963 5 c CB 0.000 42.325 42.510 -0.308 0.000 2.134 6 E N 2.622 122.658 120.200 -0.272 0.000 2.070 6 E HA 0.319 4.669 4.350 0.000 0.000 0.282 6 E C -0.650 175.832 176.600 -0.197 0.000 1.104 6 E CA 0.104 56.382 56.400 -0.202 0.000 0.876 6 E CB 0.508 30.143 29.700 -0.108 0.000 1.055 6 E HN 0.476 nan 8.360 nan 0.000 0.401 7 F N 1.545 121.432 119.950 -0.104 0.000 2.553 7 F HA -0.028 4.499 4.527 -0.000 0.000 0.356 7 F C 1.301 176.990 175.800 -0.186 0.000 1.142 7 F CA 0.104 58.011 58.000 -0.155 0.000 1.322 7 F CB 0.869 39.828 39.000 -0.069 0.000 1.126 7 F HN 0.263 nan 8.300 nan 0.000 0.599 8 S N 2.742 118.389 115.700 -0.088 0.000 2.433 8 S HA 0.549 5.019 4.470 0.000 0.000 0.310 8 S C -0.937 173.693 174.600 0.050 0.000 1.097 8 S CA -0.763 57.373 58.200 -0.106 0.000 1.103 8 S CB 0.692 63.699 63.200 -0.322 0.000 0.992 8 S HN 0.351 nan 8.310 nan 0.000 0.469 9 V N 5.729 125.690 119.914 0.079 0.000 2.370 9 V HA 0.447 4.567 4.120 0.000 0.000 0.279 9 V C 0.706 176.858 176.094 0.097 0.000 1.029 9 V CA -0.661 61.687 62.300 0.080 0.000 0.870 9 V CB 1.036 32.885 31.823 0.044 0.000 0.984 9 V HN 1.015 nan 8.190 nan 0.000 0.451 10 S N 5.388 121.154 115.700 0.110 0.000 2.655 10 S HA 0.375 4.845 4.470 0.000 0.000 0.265 10 S C -1.639 172.988 174.600 0.045 0.000 1.240 10 S CA -1.063 57.187 58.200 0.084 0.000 0.986 10 S CB 0.905 64.147 63.200 0.071 0.000 0.985 10 S HN 0.511 nan 8.310 nan 0.000 0.562 11 P HA -0.082 nan 4.420 nan 0.000 0.218 11 P C 1.394 178.701 177.300 0.012 0.000 1.146 11 P CA 1.475 64.586 63.100 0.020 0.000 0.813 11 P CB -0.156 31.552 31.700 0.014 0.000 0.778 12 S N -2.713 112.993 115.700 0.010 0.000 2.558 12 S HA 0.269 4.739 4.470 0.000 0.000 0.217 12 S C 1.730 176.330 174.600 0.001 0.000 0.975 12 S CA 0.622 58.823 58.200 0.002 0.000 0.912 12 S CB -0.750 62.448 63.200 -0.004 0.000 0.776 12 S HN 0.285 nan 8.310 nan 0.000 0.526 13 G N 0.518 109.321 108.800 0.005 0.000 2.232 13 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 13 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 13 G C -0.094 174.796 174.900 -0.015 0.000 0.996 13 G CA -0.037 45.060 45.100 -0.005 0.000 0.626 13 G HN 0.664 nan 8.290 nan 0.000 0.509 14 L N 2.151 123.373 121.223 -0.002 0.000 2.477 14 L HA 0.680 5.020 4.340 0.000 0.000 0.272 14 L C 0.566 177.454 176.870 0.030 0.000 1.157 14 L CA 0.455 55.296 54.840 0.001 0.000 0.889 14 L CB 0.361 42.425 42.059 0.007 0.000 1.158 14 L HN 1.004 nan 8.230 nan 0.000 0.473 15 A N 5.682 128.480 122.820 -0.038 0.000 2.354 15 A HA 0.885 5.205 4.320 0.000 0.000 0.321 15 A C -0.975 176.667 177.584 0.096 0.000 1.125 15 A CA -0.438 51.579 52.037 -0.032 0.000 0.799 15 A CB 0.985 19.781 19.000 -0.340 0.000 1.293 15 A HN 0.865 nan 8.150 nan 0.000 0.452 16 F N -1.118 118.892 119.950 0.100 0.000 2.686 16 F HA 0.706 5.233 4.527 0.000 0.000 0.311 16 F C -1.128 174.900 175.800 0.381 0.000 1.128 16 F CA -1.147 57.001 58.000 0.246 0.000 0.946 16 F CB 1.023 40.084 39.000 0.103 0.000 1.336 16 F HN 0.821 nan 8.300 nan 0.000 0.457 17 c N 2.460 121.140 118.600 0.133 0.000 2.607 17 c HA 0.466 5.036 4.570 0.000 0.000 0.350 17 c C -1.566 172.590 174.090 0.109 0.000 1.101 17 c CA -0.523 55.748 56.329 -0.096 0.000 1.282 17 c CB 0.777 43.197 42.510 -0.151 0.000 1.825 17 c HN 0.841 nan 8.230 nan 0.000 0.460 18 D N 4.500 124.974 120.400 0.123 0.000 2.422 18 D HA 0.150 4.790 4.640 0.000 0.000 0.227 18 D C 0.956 177.305 176.300 0.081 0.000 1.190 18 D CA 0.137 54.238 54.000 0.169 0.000 0.905 18 D CB 1.336 42.261 40.800 0.208 0.000 1.034 18 D HN 0.634 nan 8.370 nan 0.000 0.507 19 K N 0.328 120.772 120.400 0.074 0.000 2.097 19 K HA -0.002 4.318 4.320 0.000 0.000 0.205 19 K C 0.440 177.071 176.600 0.051 0.000 1.050 19 K CA 0.753 57.065 56.287 0.042 0.000 0.938 19 K CB 0.508 33.035 32.500 0.044 0.000 0.718 19 K HN 0.163 nan 8.250 nan 0.000 0.442 20 V N 1.692 121.651 119.914 0.075 0.000 2.567 20 V HA 0.136 4.256 4.120 0.000 0.000 0.298 20 V C -0.492 175.659 176.094 0.095 0.000 1.047 20 V CA -0.949 61.397 62.300 0.078 0.000 0.880 20 V CB 1.849 33.721 31.823 0.081 0.000 1.009 20 V HN -0.181 nan 8.190 nan 0.000 0.429 21 V N 3.813 123.780 119.914 0.089 0.000 2.637 21 V HA 0.434 4.554 4.120 0.000 0.000 0.296 21 V C 1.357 177.509 176.094 0.096 0.000 1.046 21 V CA 0.521 62.875 62.300 0.090 0.000 1.066 21 V CB 1.276 33.146 31.823 0.079 0.000 0.968 21 V HN 0.990 nan 8.190 nan 0.000 0.483 22 G N 2.843 111.683 108.800 0.067 0.000 2.699 22 G HA2 0.124 4.084 3.960 0.000 0.000 0.246 22 G HA3 0.124 4.084 3.960 0.000 0.000 0.246 22 G C 0.108 175.028 174.900 0.034 0.000 1.219 22 G CA 0.186 45.292 45.100 0.010 0.000 0.866 22 G HN 0.996 nan 8.290 nan 0.000 0.572 23 Y N -1.504 118.790 120.300 -0.010 0.000 2.467 23 Y HA 0.512 5.062 4.550 -0.001 0.000 0.250 23 Y C 1.120 177.008 175.900 -0.020 0.000 1.155 23 Y CA -0.491 57.602 58.100 -0.011 0.000 1.249 23 Y CB -0.173 38.279 38.460 -0.014 0.000 1.146 23 Y HN 0.582 nan 8.280 nan 0.000 0.524 24 G N 1.433 109.941 108.800 -0.487 0.000 2.990 24 G HA2 0.527 4.487 3.960 0.000 0.000 0.208 24 G HA3 0.527 4.487 3.960 0.000 0.000 0.208 24 G C -2.648 172.150 174.900 -0.171 0.000 1.334 24 G CA -1.821 43.080 45.100 -0.332 0.000 1.024 24 G HN -0.011 nan 8.290 nan 0.000 0.574 25 P HA 0.222 nan 4.420 nan 0.000 0.278 25 P C -0.374 176.913 177.300 -0.022 0.000 1.258 25 P CA -0.319 62.745 63.100 -0.060 0.000 0.811 25 P CB 1.257 32.930 31.700 -0.046 0.000 1.063 26 E N 0.742 120.944 120.200 0.003 0.000 2.392 26 E HA 0.401 4.751 4.350 0.000 0.000 0.259 26 E C -0.132 176.504 176.600 0.059 0.000 1.108 26 E CA -0.990 55.428 56.400 0.032 0.000 0.916 26 E CB 0.338 30.035 29.700 -0.005 0.000 0.989 26 E HN 0.458 nan 8.360 nan 0.000 0.432 27 A N 1.910 124.761 122.820 0.051 0.000 2.483 27 A HA 0.273 4.593 4.320 0.000 0.000 0.238 27 A C -0.236 177.320 177.584 -0.046 0.000 1.070 27 A CA -0.471 51.552 52.037 -0.023 0.000 0.770 27 A CB 0.449 19.287 19.000 -0.270 0.000 1.008 27 A HN 0.402 nan 8.150 nan 0.000 0.497 28 V N 3.346 123.233 119.914 -0.045 0.000 2.409 28 V HA 0.235 4.355 4.120 0.000 0.000 0.291 28 V C 0.485 176.542 176.094 -0.062 0.000 1.020 28 V CA -0.822 61.451 62.300 -0.045 0.000 0.848 28 V CB 1.518 33.325 31.823 -0.026 0.000 0.990 28 V HN 1.000 nan 8.190 nan 0.000 0.430 29 K N 3.098 123.464 120.400 -0.057 0.000 2.511 29 K HA 0.216 4.536 4.320 0.000 0.000 0.280 29 K C 1.264 177.837 176.600 -0.046 0.000 1.008 29 K CA 1.378 57.633 56.287 -0.053 0.000 1.050 29 K CB 0.065 32.540 32.500 -0.041 0.000 0.889 29 K HN 1.158 nan 8.250 nan 0.000 0.484 30 G N 2.345 111.117 108.800 -0.047 0.000 2.199 30 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 30 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 30 G C 0.091 174.961 174.900 -0.049 0.000 0.982 30 G CA 0.420 45.497 45.100 -0.038 0.000 0.632 30 G HN 0.671 nan 8.290 nan 0.000 0.529 31 Q N -0.080 119.680 119.800 -0.067 0.000 2.340 31 Q HA 0.553 4.894 4.340 0.000 0.000 0.249 31 Q C -0.079 175.855 176.000 -0.110 0.000 0.957 31 Q CA -0.792 54.968 55.803 -0.070 0.000 0.882 31 Q CB 0.746 29.449 28.738 -0.058 0.000 1.235 31 Q HN 0.399 nan 8.270 nan 0.000 0.439 32 L N 6.053 127.222 121.223 -0.090 0.000 2.278 32 L HA 0.364 4.704 4.340 0.000 0.000 0.287 32 L C -0.594 176.194 176.870 -0.137 0.000 1.072 32 L CA 0.268 55.040 54.840 -0.114 0.000 0.819 32 L CB 0.292 42.317 42.059 -0.056 0.000 1.176 32 L HN 0.553 nan 8.230 nan 0.000 0.435 33 I N 1.383 121.793 120.570 -0.268 0.000 3.170 33 I HA 0.655 4.825 4.170 0.000 0.000 0.312 33 I C -0.891 175.120 176.117 -0.177 0.000 1.085 33 I CA -1.118 60.071 61.300 -0.185 0.000 0.999 33 I CB 2.048 39.946 38.000 -0.170 0.000 1.233 33 I HN 0.411 nan 8.210 nan 0.000 0.467 34 K N 1.585 121.986 120.400 0.003 0.000 2.371 34 K HA 0.857 5.177 4.320 0.000 0.000 0.251 34 K C -1.378 175.337 176.600 0.191 0.000 0.934 34 K CA -0.886 55.448 56.287 0.078 0.000 0.798 34 K CB 2.362 34.882 32.500 0.033 0.000 1.204 34 K HN 0.868 nan 8.250 nan 0.000 0.427 35 A N 2.139 125.114 122.820 0.258 0.000 2.517 35 A HA 0.435 4.755 4.320 0.000 0.000 0.297 35 A C -1.588 176.133 177.584 0.229 0.000 1.050 35 A CA -0.756 51.458 52.037 0.296 0.000 0.694 35 A CB 0.968 20.204 19.000 0.394 0.000 1.277 35 A HN 0.681 nan 8.150 nan 0.000 0.400 36 H N 0.334 119.532 119.070 0.213 0.000 2.496 36 H HA 0.724 5.280 4.556 -0.000 0.000 0.342 36 H C -1.009 174.498 175.328 0.298 0.000 1.170 36 H CA 0.664 56.737 56.048 0.040 0.000 1.274 36 H CB 1.656 31.281 29.762 -0.228 0.000 1.538 36 H HN 0.797 nan 8.280 nan 0.000 0.542 37 Y N -1.796 118.698 120.300 0.323 0.000 2.702 37 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 37 Y C -2.157 174.026 175.900 0.472 0.000 1.203 37 Y CA -1.000 57.359 58.100 0.431 0.000 1.072 37 Y CB 0.456 39.220 38.460 0.507 0.000 1.327 37 Y HN 0.218 nan 8.280 nan 0.000 0.456 38 V N 1.621 121.857 119.914 0.536 0.000 2.623 38 V HA 0.828 4.948 4.120 0.000 0.000 0.304 38 V C -0.075 176.136 176.094 0.194 0.000 1.054 38 V CA -0.279 62.174 62.300 0.255 0.000 0.882 38 V CB 1.770 33.663 31.823 0.116 0.000 1.002 38 V HN 1.222 nan 8.190 nan 0.000 0.424 39 G N 3.494 112.162 108.800 -0.221 0.000 2.416 39 G HA2 0.739 4.699 3.960 0.000 0.000 0.324 39 G HA3 0.739 4.699 3.960 0.000 0.000 0.324 39 G C -0.915 173.345 174.900 -1.066 0.000 1.194 39 G CA -0.547 43.904 45.100 -1.082 0.000 0.922 39 G HN 0.604 nan 8.290 nan 0.000 0.467 40 K N 1.542 121.653 120.400 -0.481 0.000 2.443 40 K HA 0.510 4.830 4.320 0.000 0.000 0.251 40 K C -0.544 176.195 176.600 0.231 0.000 0.972 40 K CA -0.781 55.472 56.287 -0.056 0.000 0.833 40 K CB 2.713 35.200 32.500 -0.021 0.000 1.317 40 K HN 0.297 nan 8.250 nan 0.000 0.441 41 L N 1.520 122.890 121.223 0.244 0.000 2.431 41 L HA 0.204 4.544 4.340 0.000 0.000 0.260 41 L C 1.478 178.411 176.870 0.104 0.000 1.098 41 L CA -0.499 54.440 54.840 0.165 0.000 0.800 41 L CB 0.631 42.762 42.059 0.119 0.000 1.210 41 L HN 0.640 nan 8.230 nan 0.000 0.465 42 E N 1.164 121.412 120.200 0.080 0.000 2.401 42 E HA -0.157 4.193 4.350 0.000 0.000 0.199 42 E C 1.074 177.710 176.600 0.058 0.000 1.023 42 E CA 0.696 57.139 56.400 0.071 0.000 0.859 42 E CB -0.173 29.563 29.700 0.060 0.000 0.780 42 E HN 0.585 nan 8.360 nan 0.000 0.523 43 N N -0.433 118.299 118.700 0.054 0.000 2.398 43 N HA -0.012 4.728 4.740 0.000 0.000 0.188 43 N C 1.257 176.792 175.510 0.042 0.000 1.122 43 N CA 0.941 54.016 53.050 0.042 0.000 0.866 43 N CB 0.475 38.984 38.487 0.036 0.000 0.970 43 N HN 0.117 nan 8.380 nan 0.000 0.462 44 G N 0.108 108.939 108.800 0.051 0.000 2.194 44 G HA2 -0.316 3.644 3.960 0.000 0.000 0.236 44 G HA3 -0.316 3.644 3.960 0.000 0.000 0.236 44 G C -0.109 174.815 174.900 0.039 0.000 0.987 44 G CA 0.181 45.306 45.100 0.041 0.000 0.635 44 G HN 0.614 nan 8.290 nan 0.000 0.520 45 K N 1.241 121.675 120.400 0.057 0.000 2.379 45 K HA 0.452 4.772 4.320 0.000 0.000 0.284 45 K C 0.433 177.079 176.600 0.078 0.000 1.044 45 K CA -0.367 55.958 56.287 0.063 0.000 0.974 45 K CB 0.608 33.153 32.500 0.076 0.000 0.962 45 K HN 0.031 nan 8.250 nan 0.000 0.474 46 V N 7.229 127.156 119.914 0.023 0.000 2.488 46 V HA 0.049 4.169 4.120 0.000 0.000 0.277 46 V C 0.581 176.676 176.094 0.001 0.000 1.046 46 V CA -0.071 62.193 62.300 -0.060 0.000 0.986 46 V CB 0.317 32.094 31.823 -0.077 0.000 0.989 46 V HN 0.821 nan 8.190 nan 0.000 0.475 47 F N 1.165 121.120 119.950 0.008 0.000 2.704 47 F HA 0.630 5.157 4.527 0.000 0.000 0.304 47 F C 0.277 176.113 175.800 0.060 0.000 1.094 47 F CA -0.379 57.633 58.000 0.020 0.000 1.275 47 F CB 0.494 39.496 39.000 0.003 0.000 1.073 47 F HN 0.497 nan 8.300 nan 0.000 0.586 48 D N -0.019 120.203 120.400 -0.297 0.000 2.728 48 D HA 0.453 5.093 4.640 0.000 0.000 0.249 48 D C -1.462 174.793 176.300 -0.075 0.000 1.225 48 D CA -0.030 53.948 54.000 -0.037 0.000 0.748 48 D CB 1.908 42.853 40.800 0.242 0.000 1.326 48 D HN 0.216 nan 8.370 nan 0.000 0.426 49 S N -0.093 115.557 115.700 -0.083 0.000 2.565 49 S HA 0.437 4.907 4.470 0.000 0.000 0.274 49 S C 0.397 174.732 174.600 -0.443 0.000 1.144 49 S CA 0.118 58.132 58.200 -0.311 0.000 0.849 49 S CB 0.902 64.082 63.200 -0.034 0.000 1.103 49 S HN 0.622 nan 8.310 nan 0.000 0.455 50 S N 0.790 116.044 115.700 -0.743 0.000 2.414 50 S HA 0.008 4.479 4.470 0.000 0.000 0.227 50 S C 1.353 175.849 174.600 -0.173 0.000 1.022 50 S CA 0.574 58.515 58.200 -0.431 0.000 0.958 50 S CB -1.079 61.876 63.200 -0.408 0.000 0.797 50 S HN 0.749 nan 8.310 nan 0.000 0.493 51 Y N 3.114 123.411 120.300 -0.005 0.000 2.165 51 Y HA -0.080 4.470 4.550 0.000 0.000 0.286 51 Y C 2.692 178.589 175.900 -0.006 0.000 1.155 51 Y CA 1.141 59.239 58.100 -0.004 0.000 1.164 51 Y CB -0.869 37.545 38.460 -0.077 0.000 0.978 51 Y HN 0.239 nan 8.280 nan 0.000 0.513 52 N N 0.643 119.414 118.700 0.119 0.000 2.007 52 N HA -0.187 4.554 4.740 0.000 0.000 0.197 52 N C 1.742 177.281 175.510 0.048 0.000 1.050 52 N CA 1.630 54.720 53.050 0.065 0.000 0.856 52 N CB -0.645 37.865 38.487 0.038 0.000 1.050 52 N HN 0.356 nan 8.380 nan 0.000 0.423 53 R N 0.178 120.696 120.500 0.029 0.000 2.276 53 R HA -0.091 4.249 4.340 0.000 0.000 0.243 53 R C 1.117 177.439 176.300 0.036 0.000 1.161 53 R CA 0.819 56.936 56.100 0.028 0.000 1.007 53 R CB -0.425 29.887 30.300 0.021 0.000 0.867 53 R HN 0.443 nan 8.270 nan 0.000 0.472 54 G N 1.489 110.319 108.800 0.051 0.000 2.147 54 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 54 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 54 G C -0.265 174.679 174.900 0.072 0.000 1.005 54 G CA 0.620 45.759 45.100 0.064 0.000 0.713 54 G HN 0.500 nan 8.290 nan 0.000 0.515 55 K N -1.669 118.772 120.400 0.069 0.000 2.660 55 K HA 0.567 4.887 4.320 0.000 0.000 0.285 55 K C -3.434 173.080 176.600 -0.144 0.000 0.997 55 K CA -1.709 54.596 56.287 0.030 0.000 0.861 55 K CB 1.712 34.220 32.500 0.014 0.000 1.469 55 K HN 0.015 nan 8.250 nan 0.000 0.395 56 P HA 0.080 nan 4.420 nan 0.000 0.274 56 P C -0.702 176.524 177.300 -0.123 0.000 1.246 56 P CA -0.651 62.064 63.100 -0.641 0.000 0.795 56 P CB 0.605 31.936 31.700 -0.615 0.000 1.006 57 L N 1.309 122.580 121.223 0.080 0.000 2.290 57 L HA 0.331 4.671 4.340 0.000 0.000 0.284 57 L C -0.222 176.864 176.870 0.359 0.000 1.078 57 L CA 0.540 55.532 54.840 0.253 0.000 0.815 57 L CB 0.287 42.559 42.059 0.356 0.000 1.162 57 L HN 0.273 nan 8.230 nan 0.000 0.435 58 T N 6.983 121.705 114.554 0.280 0.000 2.758 58 T HA 0.677 5.027 4.350 0.000 0.000 0.285 58 T C -0.795 174.109 174.700 0.341 0.000 0.981 58 T CA -0.019 62.218 62.100 0.228 0.000 0.965 58 T CB 0.191 69.119 68.868 0.100 0.000 0.927 58 T HN 0.464 nan 8.240 nan 0.000 0.448 59 F N 0.009 119.982 119.950 0.039 0.000 2.741 59 F HA 0.652 5.180 4.527 0.001 0.000 0.313 59 F C -1.038 174.773 175.800 0.018 0.000 1.153 59 F CA -1.710 56.304 58.000 0.023 0.000 0.931 59 F CB 1.173 40.186 39.000 0.021 0.000 1.335 59 F HN 0.188 nan 8.300 nan 0.000 0.460 60 R N 1.606 122.128 120.500 0.037 0.000 2.297 60 R HA 0.607 4.947 4.340 0.000 0.000 0.308 60 R C -1.017 175.272 176.300 -0.019 0.000 1.029 60 R CA -0.910 55.144 56.100 -0.076 0.000 0.929 60 R CB 1.791 32.087 30.300 -0.006 0.000 1.046 60 R HN 0.719 nan 8.270 nan 0.000 0.461 61 I N 1.015 121.488 120.570 -0.161 0.000 2.472 61 I HA 0.288 4.458 4.170 0.000 0.000 0.290 61 I C 0.995 177.100 176.117 -0.019 0.000 1.016 61 I CA 0.720 61.982 61.300 -0.063 0.000 1.348 61 I CB 1.468 39.331 38.000 -0.227 0.000 1.417 61 I HN 0.884 nan 8.210 nan 0.000 0.521 62 G N 4.417 113.231 108.800 0.023 0.000 2.143 62 G HA2 -0.173 3.787 3.960 0.000 0.000 0.248 62 G HA3 -0.173 3.787 3.960 0.000 0.000 0.248 62 G C 0.335 175.236 174.900 0.003 0.000 0.991 62 G CA 0.453 45.551 45.100 -0.003 0.000 0.689 62 G HN 1.595 nan 8.290 nan 0.000 0.522 63 V N -3.917 116.011 119.914 0.023 0.000 3.166 63 V HA 0.699 4.819 4.120 0.000 0.000 0.332 63 V C 1.529 177.630 176.094 0.012 0.000 1.434 63 V CA 0.879 63.187 62.300 0.013 0.000 1.121 63 V CB 0.090 31.921 31.823 0.012 0.000 1.062 63 V HN 2.124 nan 8.190 nan 0.000 0.489 64 G N 1.010 109.817 108.800 0.012 0.000 2.143 64 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 64 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 64 G C 0.561 175.450 174.900 -0.019 0.000 0.991 64 G CA 0.733 45.826 45.100 -0.012 0.000 0.689 64 G HN 0.668 nan 8.290 nan 0.000 0.522 65 E N -0.688 119.520 120.200 0.013 0.000 2.371 65 E HA 0.293 4.643 4.350 0.000 0.000 0.194 65 E C 1.352 177.888 176.600 -0.108 0.000 1.012 65 E CA 1.048 57.449 56.400 0.002 0.000 0.860 65 E CB 0.149 29.911 29.700 0.104 0.000 0.811 65 E HN 0.937 nan 8.360 nan 0.000 0.502 66 V N -1.383 118.440 119.914 -0.152 0.000 3.156 66 V HA 0.409 4.529 4.120 0.000 0.000 0.311 66 V C 0.389 176.313 176.094 -0.283 0.000 1.208 66 V CA -1.390 60.694 62.300 -0.360 0.000 1.063 66 V CB 1.087 32.575 31.823 -0.558 0.000 1.098 66 V HN 0.118 nan 8.190 nan 0.000 0.452 67 I N -1.343 118.974 120.570 -0.423 0.000 2.993 67 I HA 0.249 4.419 4.170 0.000 0.000 0.286 67 I C 1.629 177.646 176.117 -0.166 0.000 1.215 67 I CA -0.088 61.012 61.300 -0.334 0.000 1.393 67 I CB 0.225 37.926 38.000 -0.499 0.000 1.371 67 I HN 0.886 nan 8.210 nan 0.000 0.602 68 K N 3.443 123.766 120.400 -0.128 0.000 2.074 68 K HA -0.141 4.179 4.320 0.000 0.000 0.209 68 K C 1.952 178.537 176.600 -0.025 0.000 1.048 68 K CA 1.961 58.210 56.287 -0.063 0.000 0.926 68 K CB -0.672 31.790 32.500 -0.063 0.000 0.713 68 K HN 0.999 nan 8.250 nan 0.000 0.444 69 G N 0.012 108.800 108.800 -0.021 0.000 2.475 69 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 69 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 69 G C 0.908 175.855 174.900 0.079 0.000 1.125 69 G CA 0.830 45.949 45.100 0.031 0.000 0.755 69 G HN 0.381 nan 8.290 nan 0.000 0.565 70 W N 0.976 122.139 121.300 -0.229 0.000 2.407 70 W HA 0.144 4.804 4.660 -0.000 0.000 0.305 70 W C 2.250 178.675 176.519 -0.156 0.000 1.196 70 W CA 0.862 58.055 57.345 -0.252 0.000 1.311 70 W CB -0.283 28.953 29.460 -0.375 0.000 1.135 70 W HN 0.117 nan 8.180 nan 0.000 0.514 71 D N -0.469 119.996 120.400 0.109 0.000 2.097 71 D HA -0.189 4.451 4.640 0.000 0.000 0.195 71 D C 1.963 178.242 176.300 -0.035 0.000 0.989 71 D CA 1.550 55.573 54.000 0.038 0.000 0.827 71 D CB -0.527 40.287 40.800 0.023 0.000 0.966 71 D HN 0.317 nan 8.370 nan 0.000 0.456 72 Q N -0.284 119.492 119.800 -0.041 0.000 2.172 72 Q HA -0.000 4.340 4.340 0.000 0.000 0.200 72 Q C 2.166 178.095 176.000 -0.119 0.000 0.964 72 Q CA 1.169 56.929 55.803 -0.072 0.000 0.855 72 Q CB -0.097 28.609 28.738 -0.054 0.000 0.918 72 Q HN 0.235 nan 8.270 nan 0.000 0.444 73 G N -0.009 108.719 108.800 -0.119 0.000 2.572 73 G HA2 -0.053 3.907 3.960 0.000 0.000 0.216 73 G HA3 -0.053 3.907 3.960 0.000 0.000 0.216 73 G C 1.253 176.014 174.900 -0.232 0.000 1.133 73 G CA 0.266 45.263 45.100 -0.173 0.000 0.791 73 G HN 0.183 nan 8.290 nan 0.000 0.538 74 I N -1.052 119.378 120.570 -0.233 0.000 3.194 74 I HA 0.198 4.368 4.170 0.000 0.000 0.271 74 I C 2.124 178.086 176.117 -0.259 0.000 1.150 74 I CA 0.017 61.147 61.300 -0.284 0.000 1.440 74 I CB 0.130 37.928 38.000 -0.337 0.000 1.276 74 I HN 0.089 nan 8.210 nan 0.000 0.457 75 L N 1.123 122.225 121.223 -0.200 0.000 2.179 75 L HA 0.313 4.653 4.340 0.000 0.000 0.208 75 L C 0.823 177.606 176.870 -0.145 0.000 1.096 75 L CA 1.288 56.030 54.840 -0.164 0.000 0.779 75 L CB -0.367 41.621 42.059 -0.119 0.000 0.922 75 L HN 0.341 nan 8.230 nan 0.000 0.443 76 G N -1.190 107.516 108.800 -0.156 0.000 2.619 76 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 76 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 76 G C -0.509 174.321 174.900 -0.116 0.000 1.256 76 G CA -0.223 44.780 45.100 -0.161 0.000 0.826 76 G HN 0.905 nan 8.290 nan 0.000 0.619 77 S N -0.781 114.852 115.700 -0.111 0.000 2.724 77 S HA 0.638 5.108 4.470 0.000 0.000 0.278 77 S C -1.204 173.360 174.600 -0.060 0.000 1.190 77 S CA -0.344 57.813 58.200 -0.072 0.000 0.860 77 S CB 1.286 64.449 63.200 -0.061 0.000 1.206 77 S HN 0.924 nan 8.310 nan 0.000 0.507 78 D N 1.099 121.477 120.400 -0.037 0.000 2.520 78 D HA 0.449 5.089 4.640 0.000 0.000 0.243 78 D C 1.473 177.766 176.300 -0.012 0.000 1.160 78 D CA 2.391 56.379 54.000 -0.020 0.000 0.877 78 D CB 0.115 40.909 40.800 -0.010 0.000 1.150 78 D HN 1.329 nan 8.370 nan 0.000 0.494 79 G N 2.356 111.156 108.800 0.001 0.000 2.184 79 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 79 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 79 G C 0.392 175.308 174.900 0.027 0.000 0.975 79 G CA 0.004 45.126 45.100 0.037 0.000 0.642 79 G HN 0.537 nan 8.290 nan 0.000 0.536 80 I N 1.660 122.175 120.570 -0.091 0.000 2.439 80 I HA 0.323 4.493 4.170 0.000 0.000 0.283 80 I C -2.457 173.463 176.117 -0.329 0.000 1.023 80 I CA -2.385 58.727 61.300 -0.314 0.000 1.100 80 I CB 2.421 40.229 38.000 -0.320 0.000 1.238 80 I HN -0.165 nan 8.210 nan 0.000 0.445 81 P HA 0.200 nan 4.420 nan 0.000 0.275 81 P C -2.442 174.695 177.300 -0.272 0.000 1.228 81 P CA -1.183 61.778 63.100 -0.230 0.000 0.786 81 P CB -0.017 31.607 31.700 -0.126 0.000 0.927 82 P HA 0.150 nan 4.420 nan 0.000 0.274 82 P C -0.391 176.842 177.300 -0.112 0.000 1.237 82 P CA 0.056 63.066 63.100 -0.151 0.000 0.793 82 P CB 0.679 32.318 31.700 -0.103 0.000 0.977 83 M N 1.180 120.715 119.600 -0.109 0.000 2.255 83 M HA 0.222 4.702 4.480 0.000 0.000 0.336 83 M C -0.005 176.352 176.300 0.095 0.000 1.135 83 M CA -0.523 54.770 55.300 -0.011 0.000 1.145 83 M CB 0.301 32.886 32.600 -0.024 0.000 1.473 83 M HN 0.172 nan 8.290 nan 0.000 0.462 84 L N 1.126 122.420 121.223 0.119 0.000 2.334 84 L HA 0.408 4.749 4.340 0.000 0.000 0.270 84 L C 0.327 177.189 176.870 -0.014 0.000 1.018 84 L CA -0.384 54.496 54.840 0.068 0.000 0.811 84 L CB 1.305 43.353 42.059 -0.018 0.000 1.271 84 L HN 0.616 nan 8.230 nan 0.000 0.443 85 T N 1.693 116.074 114.554 -0.288 0.000 2.871 85 T HA 0.352 4.702 4.350 0.000 0.000 0.296 85 T C 0.986 175.249 174.700 -0.728 0.000 0.998 85 T CA 1.176 62.830 62.100 -0.744 0.000 1.162 85 T CB 0.055 68.509 68.868 -0.690 0.000 0.947 85 T HN 0.992 nan 8.240 nan 0.000 0.536 86 G N 2.524 111.016 108.800 -0.515 0.000 2.157 86 G HA2 -0.125 3.835 3.960 0.000 0.000 0.239 86 G HA3 -0.125 3.835 3.960 0.000 0.000 0.239 86 G C 0.378 175.306 174.900 0.048 0.000 0.982 86 G CA -0.257 44.751 45.100 -0.154 0.000 0.650 86 G HN 1.113 nan 8.290 nan 0.000 0.527 87 G N -0.443 108.371 108.800 0.025 0.000 2.476 87 G HA2 0.574 4.534 3.960 0.000 0.000 0.286 87 G HA3 0.574 4.534 3.960 0.000 0.000 0.286 87 G C -0.321 174.658 174.900 0.131 0.000 1.177 87 G CA 0.000 45.160 45.100 0.100 0.000 0.870 87 G HN 0.469 nan 8.290 nan 0.000 0.528 88 K N 0.388 120.863 120.400 0.125 0.000 2.358 88 K HA 0.502 4.822 4.320 0.000 0.000 0.260 88 K C -0.555 176.121 176.600 0.127 0.000 0.956 88 K CA -0.764 55.600 56.287 0.128 0.000 0.834 88 K CB 1.340 33.910 32.500 0.116 0.000 1.102 88 K HN 0.566 nan 8.250 nan 0.000 0.431 89 R N 2.424 123.001 120.500 0.129 0.000 2.686 89 R HA 0.351 4.691 4.340 0.000 0.000 0.283 89 R C -1.337 175.067 176.300 0.174 0.000 0.978 89 R CA -0.449 55.745 56.100 0.157 0.000 0.897 89 R CB 2.151 32.539 30.300 0.147 0.000 1.192 89 R HN 0.543 nan 8.270 nan 0.000 0.457 90 T N 4.832 119.524 114.554 0.230 0.000 2.795 90 T HA 0.449 4.799 4.350 0.000 0.000 0.282 90 T C -0.495 174.440 174.700 0.390 0.000 0.980 90 T CA -0.440 61.838 62.100 0.296 0.000 1.012 90 T CB 0.744 69.783 68.868 0.284 0.000 0.936 90 T HN 0.314 nan 8.240 nan 0.000 0.457 91 L N 2.971 124.394 121.223 0.332 0.000 2.365 91 L HA 0.603 4.943 4.340 0.000 0.000 0.273 91 L C 0.147 177.104 176.870 0.144 0.000 1.000 91 L CA -0.907 54.072 54.840 0.232 0.000 0.819 91 L CB 2.130 44.289 42.059 0.167 0.000 1.284 91 L HN 0.393 nan 8.230 nan 0.000 0.418 92 R N 4.112 124.518 120.500 -0.156 0.000 2.288 92 R HA 0.607 4.947 4.340 0.000 0.000 0.326 92 R C -1.299 174.950 176.300 -0.084 0.000 0.959 92 R CA -0.450 55.505 56.100 -0.242 0.000 0.834 92 R CB 0.857 30.707 30.300 -0.749 0.000 1.157 92 R HN 0.589 nan 8.270 nan 0.000 0.470 93 I N 7.386 127.989 120.570 0.056 0.000 2.355 93 I HA 0.356 4.526 4.170 0.000 0.000 0.288 93 I C -1.953 174.188 176.117 0.040 0.000 0.999 93 I CA -2.507 58.836 61.300 0.072 0.000 1.163 93 I CB 1.888 39.995 38.000 0.177 0.000 1.316 93 I HN 0.423 nan 8.210 nan 0.000 0.454 94 P HA 0.162 nan 4.420 nan 0.000 0.272 94 P C -2.309 174.990 177.300 -0.001 0.000 1.223 94 P CA -1.340 61.760 63.100 0.000 0.000 0.784 94 P CB 0.367 32.061 31.700 -0.009 0.000 0.923 95 P HA -0.214 nan 4.420 nan 0.000 0.216 95 P C 1.359 178.645 177.300 -0.023 0.000 1.154 95 P CA 1.800 64.897 63.100 -0.004 0.000 0.865 95 P CB -0.190 31.513 31.700 0.005 0.000 0.789 96 E N -0.816 119.372 120.200 -0.019 0.000 2.171 96 E HA -0.153 4.197 4.350 0.000 0.000 0.197 96 E C 1.361 177.935 176.600 -0.043 0.000 0.997 96 E CA 0.899 57.284 56.400 -0.025 0.000 0.810 96 E CB -0.510 29.179 29.700 -0.018 0.000 0.738 96 E HN 0.302 nan 8.360 nan 0.000 0.467 97 L N -0.994 120.200 121.223 -0.048 0.000 2.700 97 L HA 0.330 4.670 4.340 0.000 0.000 0.234 97 L C 0.845 177.643 176.870 -0.120 0.000 1.156 97 L CA -0.383 54.419 54.840 -0.064 0.000 0.946 97 L CB 0.275 42.314 42.059 -0.034 0.000 1.216 97 L HN 0.084 nan 8.230 nan 0.000 0.493 98 A N -1.070 121.651 122.820 -0.164 0.000 2.522 98 A HA 0.306 4.627 4.320 0.000 0.000 0.204 98 A C 0.478 177.758 177.584 -0.507 0.000 1.826 98 A CA -0.067 51.752 52.037 -0.363 0.000 1.652 98 A CB -0.158 18.711 19.000 -0.217 0.000 1.452 98 A HN 0.128 nan 8.150 nan 0.000 0.477 99 Y N 0.917 121.191 120.300 -0.043 0.000 2.458 99 Y HA 0.418 4.968 4.550 0.000 0.000 0.256 99 Y C 1.621 177.492 175.900 -0.048 0.000 1.159 99 Y CA 0.346 58.410 58.100 -0.059 0.000 1.261 99 Y CB 0.180 38.588 38.460 -0.088 0.000 1.119 99 Y HN 0.976 nan 8.280 nan 0.000 0.524 100 G N 1.656 110.483 108.800 0.045 0.000 2.645 100 G HA2 -0.401 3.559 3.960 0.000 0.000 0.246 100 G HA3 -0.401 3.559 3.960 0.000 0.000 0.246 100 G C 0.211 175.129 174.900 0.030 0.000 1.322 100 G CA 0.260 45.376 45.100 0.027 0.000 0.898 100 G HN 0.489 nan 8.290 nan 0.000 0.573 101 D N 0.100 120.509 120.400 0.016 0.000 2.378 101 D HA 0.108 4.748 4.640 0.000 0.000 0.227 101 D C 1.183 177.487 176.300 0.006 0.000 1.012 101 D CA 0.790 54.795 54.000 0.008 0.000 0.905 101 D CB 0.026 40.828 40.800 0.003 0.000 0.895 101 D HN 0.660 nan 8.370 nan 0.000 0.532 102 R N 0.068 120.575 120.500 0.012 0.000 2.604 102 R HA 0.602 4.942 4.340 0.000 0.000 0.287 102 R C 0.667 176.959 176.300 -0.013 0.000 0.970 102 R CA -0.821 55.279 56.100 -0.001 0.000 0.946 102 R CB 1.695 31.994 30.300 -0.001 0.000 1.127 102 R HN 0.098 nan 8.270 nan 0.000 0.473 103 G N 0.487 109.265 108.800 -0.038 0.000 2.614 103 G HA2 0.377 4.337 3.960 0.000 0.000 0.239 103 G HA3 0.377 4.337 3.960 0.000 0.000 0.239 103 G C -0.730 174.096 174.900 -0.124 0.000 1.240 103 G CA -0.252 44.804 45.100 -0.074 0.000 0.842 103 G HN 0.604 nan 8.290 nan 0.000 0.584 104 A N -0.425 122.264 122.820 -0.220 0.000 2.401 104 A HA 0.812 5.132 4.320 0.000 0.000 0.310 104 A C 0.735 178.133 177.584 -0.311 0.000 1.075 104 A CA 0.230 52.040 52.037 -0.378 0.000 0.746 104 A CB 1.248 19.733 19.000 -0.859 0.000 1.277 104 A HN 2.582 nan 8.150 nan 0.000 0.425 105 G N 0.205 108.845 108.800 -0.267 0.000 2.359 105 G HA2 -0.148 3.812 3.960 0.000 0.000 0.298 105 G HA3 -0.148 3.812 3.960 0.000 0.000 0.298 105 G C 0.286 175.120 174.900 -0.111 0.000 1.030 105 G CA 0.252 45.253 45.100 -0.165 0.000 1.149 105 G HN 1.091 nan 8.290 nan 0.000 0.512 106 c N -0.504 118.039 118.600 -0.095 0.000 2.464 106 c HA 0.873 5.443 4.570 0.000 0.000 0.398 106 c C 1.114 175.177 174.090 -0.045 0.000 1.451 106 c CA -0.566 55.723 56.329 -0.066 0.000 1.986 106 c CB 1.734 44.206 42.510 -0.063 0.000 2.004 106 c HN 0.639 nan 8.230 nan 0.000 0.530 107 K N -0.048 120.331 120.400 -0.035 0.000 3.253 107 K HA 0.367 4.687 4.320 0.000 0.000 0.171 107 K C -0.207 176.380 176.600 -0.021 0.000 1.035 107 K CA 0.287 56.559 56.287 -0.025 0.000 1.013 107 K CB 0.645 33.133 32.500 -0.020 0.000 0.674 107 K HN 1.183 nan 8.250 nan 0.000 0.407 108 G N 0.173 108.959 108.800 -0.024 0.000 2.929 108 G HA2 0.032 3.993 3.960 0.000 0.000 0.335 108 G HA3 0.032 3.993 3.960 0.000 0.000 0.335 108 G C 0.719 175.607 174.900 -0.020 0.000 1.054 108 G CA 0.129 45.217 45.100 -0.020 0.000 1.067 108 G HN 0.611 nan 8.290 nan 0.000 0.472 109 G N 0.502 109.289 108.800 -0.022 0.000 2.382 109 G HA2 -0.116 3.844 3.960 0.000 0.000 0.259 109 G HA3 -0.116 3.844 3.960 0.000 0.000 0.259 109 G C 1.083 175.969 174.900 -0.023 0.000 1.009 109 G CA 1.610 46.697 45.100 -0.021 0.000 0.625 109 G HN 2.350 nan 8.290 nan 0.000 0.541 110 S N 0.690 116.375 115.700 -0.024 0.000 2.592 110 S HA 0.559 5.029 4.470 0.000 0.000 0.305 110 S C 0.410 174.990 174.600 -0.034 0.000 1.118 110 S CA -0.021 58.164 58.200 -0.024 0.000 1.075 110 S CB -0.615 62.574 63.200 -0.017 0.000 1.107 110 S HN 0.630 nan 8.310 nan 0.000 0.503 111 c N 4.549 123.124 118.600 -0.043 0.000 2.470 111 c HA 0.483 5.053 4.570 0.000 0.000 0.341 111 c C 1.847 175.900 174.090 -0.062 0.000 1.190 111 c CA -0.887 55.403 56.329 -0.065 0.000 1.904 111 c CB 0.849 43.306 42.510 -0.087 0.000 2.354 111 c HN 0.860 nan 8.230 nan 0.000 0.509 112 L N 0.822 121.998 121.223 -0.078 0.000 2.209 112 L HA 0.199 4.539 4.340 0.000 0.000 0.207 112 L C 0.234 177.039 176.870 -0.108 0.000 1.094 112 L CA 1.360 56.169 54.840 -0.052 0.000 0.790 112 L CB -0.123 41.926 42.059 -0.016 0.000 0.932 112 L HN 0.577 nan 8.230 nan 0.000 0.447 113 I N 0.737 121.189 120.570 -0.196 0.000 2.390 113 I HA 0.278 4.449 4.170 0.000 0.000 0.283 113 I C -2.322 173.703 176.117 -0.153 0.000 1.016 113 I CA -2.044 59.105 61.300 -0.253 0.000 1.151 113 I CB 1.695 39.437 38.000 -0.429 0.000 1.293 113 I HN -0.238 nan 8.210 nan 0.000 0.458 114 P HA 0.164 nan 4.420 nan 0.000 0.270 114 P C -2.498 174.775 177.300 -0.045 0.000 1.223 114 P CA -1.138 61.927 63.100 -0.058 0.000 0.785 114 P CB -0.200 31.479 31.700 -0.036 0.000 0.923 115 P HA 0.026 nan 4.420 nan 0.000 0.266 115 P C -0.089 177.208 177.300 -0.006 0.000 1.195 115 P CA 1.030 64.122 63.100 -0.015 0.000 0.768 115 P CB -0.097 31.595 31.700 -0.013 0.000 0.838 116 A N 1.422 124.245 122.820 0.005 0.000 2.791 116 A HA -0.179 4.141 4.320 0.000 0.000 0.292 116 A C 0.478 178.066 177.584 0.007 0.000 1.487 116 A CA 0.762 52.804 52.037 0.008 0.000 0.760 116 A CB -2.469 16.533 19.000 0.004 0.000 1.031 116 A HN 0.394 nan 8.150 nan 0.000 0.503 117 S N -0.823 114.882 115.700 0.008 0.000 2.562 117 S HA 0.497 4.967 4.470 0.000 0.000 0.275 117 S C 0.480 175.092 174.600 0.019 0.000 1.281 117 S CA -0.286 57.916 58.200 0.003 0.000 1.045 117 S CB 1.662 64.846 63.200 -0.027 0.000 0.962 117 S HN 0.770 nan 8.310 nan 0.000 0.503 118 V N 4.756 124.685 119.914 0.025 0.000 2.498 118 V HA 0.317 4.437 4.120 0.000 0.000 0.279 118 V C -0.075 176.060 176.094 0.067 0.000 1.048 118 V CA -0.334 61.989 62.300 0.038 0.000 0.967 118 V CB 0.582 32.422 31.823 0.028 0.000 0.988 118 V HN 0.651 nan 8.190 nan 0.000 0.473 119 L N 6.091 127.384 121.223 0.116 0.000 2.325 119 L HA 0.619 4.959 4.340 0.000 0.000 0.278 119 L C -0.614 176.371 176.870 0.192 0.000 1.023 119 L CA -0.583 54.364 54.840 0.178 0.000 0.811 119 L CB 1.631 43.879 42.059 0.314 0.000 1.249 119 L HN 0.384 nan 8.230 nan 0.000 0.431 120 L N 2.798 124.085 121.223 0.105 0.000 2.333 120 L HA 0.542 4.882 4.340 0.000 0.000 0.280 120 L C -1.091 175.781 176.870 0.004 0.000 1.004 120 L CA -0.186 54.731 54.840 0.129 0.000 0.820 120 L CB 1.487 43.625 42.059 0.132 0.000 1.247 120 L HN 0.376 nan 8.230 nan 0.000 0.416 121 F N 0.762 120.857 119.950 0.243 0.000 2.551 121 F HA 0.378 4.906 4.527 0.000 0.000 0.316 121 F C -0.140 175.773 175.800 0.188 0.000 1.089 121 F CA -0.719 57.430 58.000 0.249 0.000 0.915 121 F CB 2.075 41.259 39.000 0.307 0.000 1.186 121 F HN 0.316 nan 8.300 nan 0.000 0.456 122 D N 3.088 123.726 120.400 0.397 0.000 2.303 122 D HA 0.523 5.163 4.640 0.000 0.000 0.236 122 D C -0.718 175.765 176.300 0.306 0.000 1.068 122 D CA 0.041 54.209 54.000 0.279 0.000 0.830 122 D CB 1.210 42.138 40.800 0.214 0.000 1.109 122 D HN 0.264 nan 8.370 nan 0.000 0.496 123 I N 2.231 122.910 120.570 0.181 0.000 2.406 123 I HA 0.257 4.427 4.170 0.000 0.000 0.290 123 I C -0.028 176.174 176.117 0.141 0.000 0.999 123 I CA -0.687 60.670 61.300 0.094 0.000 1.124 123 I CB 1.807 39.682 38.000 -0.209 0.000 1.289 123 I HN 0.092 nan 8.210 nan 0.000 0.441 124 E N 6.096 126.425 120.200 0.216 0.000 2.102 124 E HA 0.179 4.529 4.350 0.000 0.000 0.263 124 E C -1.173 175.577 176.600 0.250 0.000 0.894 124 E CA -0.520 56.018 56.400 0.229 0.000 0.746 124 E CB 1.651 31.517 29.700 0.276 0.000 1.129 124 E HN 0.504 nan 8.360 nan 0.000 0.416 125 Y N 4.743 125.069 120.300 0.043 0.000 2.539 125 Y HA 0.127 4.677 4.550 0.000 0.000 0.352 125 Y C 0.734 176.641 175.900 0.010 0.000 1.004 125 Y CA -0.527 57.574 58.100 0.001 0.000 1.278 125 Y CB 0.300 38.730 38.460 -0.052 0.000 1.136 125 Y HN 0.578 nan 8.280 nan 0.000 0.528 126 I N 5.199 125.787 120.570 0.030 0.000 2.439 126 I HA 0.062 4.232 4.170 0.000 0.000 0.251 126 I C 1.379 177.271 176.117 -0.374 0.000 1.139 126 I CA 1.187 62.425 61.300 -0.103 0.000 1.438 126 I CB -0.460 37.556 38.000 0.027 0.000 1.085 126 I HN 0.879 nan 8.210 nan 0.000 0.427 127 G N 0.670 109.102 108.800 -0.612 0.000 2.331 127 G HA2 -0.084 3.876 3.960 0.000 0.000 0.479 127 G HA3 -0.084 3.876 3.960 0.000 0.000 0.479 127 G C -0.902 173.918 174.900 -0.134 0.000 1.262 127 G CA -0.980 43.743 45.100 -0.627 0.000 1.029 127 G HN 0.058 nan 8.290 nan 0.000 0.487 128 K N 0.351 120.696 120.400 -0.092 0.000 2.527 128 K HA 0.436 4.756 4.320 0.000 0.000 0.278 128 K C 0.784 177.365 176.600 -0.032 0.000 0.981 128 K CA 0.679 56.948 56.287 -0.030 0.000 1.009 128 K CB 0.799 33.278 32.500 -0.035 0.000 0.895 128 K HN 1.010 nan 8.250 nan 0.000 0.493 129 A N 0.000 122.804 122.820 -0.026 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 129 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486