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 2vuv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcPDGWTQFL DLcYIYQSAK ASWASAQSSc QALGGILAEP DTACENEVLI DATA SEQUENCE HMCKENGDAG SFGPWLGGQK VGGAWQWSSS GAAFDYLRWG XNEPNNSGGN DATA SEQUENCE EDcLHYNWLS WNDLRcHYQA SYLcQRAAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.845 174.900 -0.092 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 2 c N 0.271 118.823 118.600 -0.081 0.000 2.779 2 c HA 0.839 5.413 4.570 0.006 0.000 0.314 2 c C -1.993 172.012 174.090 -0.142 0.000 1.231 2 c CA -0.832 55.415 56.329 -0.136 0.000 1.652 2 c CB 1.374 43.863 42.510 -0.034 0.000 2.198 2 c HN 0.704 nan 8.230 nan 0.000 0.483 3 P HA 0.174 nan 4.420 nan 0.000 0.270 3 P C -0.751 176.595 177.300 0.077 0.000 1.223 3 P CA -0.025 62.971 63.100 -0.173 0.000 0.785 3 P CB 0.331 31.799 31.700 -0.386 0.000 0.923 4 D N 0.197 120.666 120.400 0.116 0.000 2.472 4 D HA 0.253 4.897 4.640 0.006 0.000 0.237 4 D C 1.619 178.084 176.300 0.275 0.000 1.141 4 D CA 1.812 55.905 54.000 0.155 0.000 0.875 4 D CB 0.019 40.881 40.800 0.104 0.000 1.192 4 D HN 0.681 nan 8.370 nan 0.000 0.450 5 G N 0.881 109.807 108.800 0.211 0.000 2.234 5 G HA2 -0.277 3.687 3.960 0.006 0.000 0.260 5 G HA3 -0.277 3.687 3.960 0.006 0.000 0.260 5 G C -0.042 174.968 174.900 0.184 0.000 0.987 5 G CA 0.035 45.235 45.100 0.167 0.000 0.625 5 G HN 0.412 nan 8.290 nan 0.000 0.532 6 W N 0.981 122.309 121.300 0.047 0.000 2.283 6 W HA 0.652 5.315 4.660 0.005 0.000 0.341 6 W C 0.588 177.152 176.519 0.076 0.000 1.206 6 W CA -0.020 57.364 57.345 0.066 0.000 1.294 6 W CB 0.722 30.211 29.460 0.049 0.000 1.154 6 W HN -0.009 nan 8.180 nan 0.000 0.613 7 T N 2.746 117.499 114.554 0.332 0.000 2.733 7 T HA 0.166 4.520 4.350 0.006 0.000 0.294 7 T C -0.279 174.574 174.700 0.254 0.000 0.956 7 T CA -0.568 61.690 62.100 0.263 0.000 0.987 7 T CB 0.626 69.656 68.868 0.269 0.000 0.920 7 T HN 0.288 nan 8.240 nan 0.000 0.470 8 Q N 2.753 122.658 119.800 0.174 0.000 2.327 8 Q HA 0.466 4.810 4.340 0.006 0.000 0.254 8 Q C -1.340 174.772 176.000 0.187 0.000 0.952 8 Q CA -0.429 55.438 55.803 0.107 0.000 0.884 8 Q CB 0.489 29.252 28.738 0.042 0.000 1.224 8 Q HN 0.592 nan 8.270 nan 0.000 0.422 9 F N 6.277 126.184 119.950 -0.072 0.000 2.671 9 F HA 0.311 4.841 4.527 0.006 0.000 0.332 9 F C -0.446 175.309 175.800 -0.075 0.000 1.189 9 F CA -0.497 57.487 58.000 -0.026 0.000 0.988 9 F CB 0.202 39.256 39.000 0.090 0.000 1.258 9 F HN 0.811 nan 8.300 nan 0.000 0.471 10 L N 2.465 123.278 121.223 -0.684 0.000 6.223 10 L HA -0.397 3.946 4.340 0.006 0.000 0.053 10 L C 0.327 177.017 176.870 -0.301 0.000 2.244 10 L CA 1.374 55.879 54.840 -0.559 0.000 1.647 10 L CB -0.815 40.786 42.059 -0.764 0.000 2.769 10 L HN 0.490 nan 8.230 nan 0.000 1.016 11 D N 1.295 121.547 120.400 -0.247 0.000 2.336 11 D HA 0.414 5.058 4.640 0.006 0.000 0.228 11 D C 0.063 176.266 176.300 -0.162 0.000 1.120 11 D CA 0.477 54.377 54.000 -0.168 0.000 0.839 11 D CB 0.025 40.747 40.800 -0.130 0.000 0.932 11 D HN 0.131 nan 8.370 nan 0.000 0.509 12 L N -0.124 120.978 121.223 -0.202 0.000 2.333 12 L HA 0.497 4.841 4.340 0.006 0.000 0.269 12 L C -0.498 176.191 176.870 -0.302 0.000 1.010 12 L CA -0.792 53.888 54.840 -0.268 0.000 0.818 12 L CB 2.592 44.422 42.059 -0.381 0.000 1.306 12 L HN -0.120 nan 8.230 nan 0.000 0.430 13 c N 0.904 119.351 118.600 -0.256 0.000 2.408 13 c HA 0.664 5.238 4.570 0.006 0.000 0.321 13 c C -0.715 173.488 174.090 0.187 0.000 1.245 13 c CA -0.887 55.422 56.329 -0.033 0.000 1.523 13 c CB 0.709 43.206 42.510 -0.021 0.000 2.178 13 c HN 0.431 nan 8.230 nan 0.000 0.488 14 Y N 1.988 122.546 120.300 0.430 0.000 2.509 14 Y HA 0.820 5.374 4.550 0.005 0.000 0.341 14 Y C 0.038 175.984 175.900 0.077 0.000 1.038 14 Y CA -1.340 56.935 58.100 0.292 0.000 1.089 14 Y CB 1.233 39.795 38.460 0.170 0.000 1.241 14 Y HN 0.611 nan 8.280 nan 0.000 0.468 15 I N 1.686 122.213 120.570 -0.073 0.000 2.692 15 I HA 0.310 4.484 4.170 0.006 0.000 0.293 15 I C -1.845 174.127 176.117 -0.241 0.000 1.200 15 I CA -1.032 60.010 61.300 -0.430 0.000 1.036 15 I CB 1.862 39.067 38.000 -1.325 0.000 1.258 15 I HN 0.669 nan 8.210 nan 0.000 0.421 16 Y N 6.820 126.955 120.300 -0.275 0.000 2.313 16 Y HA 0.434 4.991 4.550 0.011 0.000 0.332 16 Y C -0.695 174.997 175.900 -0.348 0.000 1.071 16 Y CA -0.027 57.922 58.100 -0.251 0.000 1.169 16 Y CB 0.820 39.177 38.460 -0.171 0.000 1.192 16 Y HN 0.431 nan 8.280 nan 0.000 0.487 17 Q N 3.983 123.142 119.800 -1.068 0.000 2.333 17 Q HA 0.172 4.516 4.340 0.006 0.000 0.268 17 Q C 0.627 175.973 176.000 -1.090 0.000 1.007 17 Q CA -0.056 55.140 55.803 -1.012 0.000 0.810 17 Q CB 1.960 29.859 28.738 -1.399 0.000 1.264 17 Q HN 0.949 nan 8.270 nan 0.000 0.452 18 S N 1.015 116.389 115.700 -0.544 0.000 2.436 18 S HA 0.076 4.550 4.470 0.006 0.000 0.228 18 S C 0.973 175.495 174.600 -0.130 0.000 1.014 18 S CA 0.292 58.347 58.200 -0.242 0.000 0.950 18 S CB 0.110 63.352 63.200 0.069 0.000 0.784 18 S HN 0.606 nan 8.310 nan 0.000 0.504 19 A N 2.748 125.504 122.820 -0.107 0.000 2.540 19 A HA 0.351 4.675 4.320 0.006 0.000 0.239 19 A C 0.291 177.950 177.584 0.125 0.000 1.061 19 A CA -0.154 51.901 52.037 0.031 0.000 0.758 19 A CB 0.135 19.181 19.000 0.077 0.000 0.991 19 A HN 0.310 nan 8.150 nan 0.000 0.502 20 K N 0.805 121.271 120.400 0.110 0.000 2.249 20 K HA 0.634 4.958 4.320 0.006 0.000 0.280 20 K C -0.117 176.579 176.600 0.160 0.000 1.033 20 K CA 0.344 56.714 56.287 0.137 0.000 0.946 20 K CB 1.309 33.847 32.500 0.065 0.000 1.005 20 K HN 0.909 nan 8.250 nan 0.000 0.469 21 A N 1.148 124.105 122.820 0.228 0.000 2.606 21 A HA 0.478 4.802 4.320 0.006 0.000 0.293 21 A C -0.294 177.464 177.584 0.289 0.000 1.082 21 A CA -0.708 51.428 52.037 0.164 0.000 0.685 21 A CB 0.916 19.924 19.000 0.013 0.000 1.284 21 A HN 0.697 nan 8.150 nan 0.000 0.408 22 S N -0.143 115.646 115.700 0.148 0.000 2.589 22 S HA 0.140 4.614 4.470 0.006 0.000 0.265 22 S C 0.854 175.320 174.600 -0.224 0.000 1.342 22 S CA 0.629 58.880 58.200 0.085 0.000 1.005 22 S CB 0.091 63.245 63.200 -0.077 0.000 0.909 22 S HN 1.281 nan 8.310 nan 0.000 0.555 23 W N 1.685 122.413 121.300 -0.953 0.000 2.318 23 W HA -0.146 4.515 4.660 0.002 0.000 0.313 23 W C 2.435 178.541 176.519 -0.689 0.000 1.221 23 W CA 2.254 58.779 57.345 -1.367 0.000 1.266 23 W CB -0.764 27.780 29.460 -1.525 0.000 1.150 23 W HN 0.867 nan 8.180 nan 0.000 0.496 24 A N -0.688 122.005 122.820 -0.211 0.000 1.930 24 A HA -0.165 4.159 4.320 0.006 0.000 0.217 24 A C 2.000 179.423 177.584 -0.269 0.000 1.175 24 A CA 2.050 53.988 52.037 -0.164 0.000 0.627 24 A CB -1.149 17.851 19.000 0.000 0.000 0.815 24 A HN 0.258 nan 8.150 nan 0.000 0.443 25 S N -0.276 115.279 115.700 -0.243 0.000 2.383 25 S HA 0.034 4.508 4.470 0.006 0.000 0.227 25 S C 2.276 176.642 174.600 -0.390 0.000 1.026 25 S CA 0.991 59.057 58.200 -0.223 0.000 0.981 25 S CB -0.353 62.769 63.200 -0.130 0.000 0.818 25 S HN 0.769 nan 8.310 nan 0.000 0.472 26 A N 1.220 123.686 122.820 -0.589 0.000 1.902 26 A HA -0.168 4.156 4.320 0.006 0.000 0.217 26 A C 2.093 179.243 177.584 -0.724 0.000 1.181 26 A CA 1.827 53.260 52.037 -1.006 0.000 0.623 26 A CB -0.761 17.666 19.000 -0.955 0.000 0.818 26 A HN 0.426 nan 8.150 nan 0.000 0.443 27 Q N 0.035 119.417 119.800 -0.696 0.000 2.096 27 Q HA -0.143 4.201 4.340 0.006 0.000 0.204 27 Q C 2.275 178.085 176.000 -0.316 0.000 0.982 27 Q CA 2.185 57.648 55.803 -0.568 0.000 0.850 27 Q CB -0.516 27.760 28.738 -0.770 0.000 0.901 27 Q HN 0.575 nan 8.270 nan 0.000 0.422 28 S N -1.204 114.332 115.700 -0.274 0.000 2.368 28 S HA -0.116 4.358 4.470 0.006 0.000 0.224 28 S C 1.982 176.516 174.600 -0.110 0.000 1.029 28 S CA 1.372 59.480 58.200 -0.152 0.000 0.988 28 S CB -0.376 62.752 63.200 -0.120 0.000 0.838 28 S HN 0.510 nan 8.310 nan 0.000 0.462 29 S N 0.451 116.058 115.700 -0.154 0.000 2.368 29 S HA -0.122 4.352 4.470 0.006 0.000 0.225 29 S C 2.069 176.697 174.600 0.047 0.000 1.030 29 S CA 1.400 59.572 58.200 -0.045 0.000 0.999 29 S CB -0.675 62.492 63.200 -0.054 0.000 0.844 29 S HN 0.730 nan 8.310 nan 0.000 0.459 30 c N 1.445 120.058 118.600 0.022 0.000 2.435 30 c HA -0.040 4.534 4.570 0.006 0.000 0.279 30 c C 2.752 176.891 174.090 0.080 0.000 1.321 30 c CA 0.340 56.732 56.329 0.105 0.000 1.752 30 c CB -1.329 41.227 42.510 0.076 0.000 1.959 30 c HN 0.612 nan 8.230 nan 0.000 0.500 31 Q N 0.843 120.650 119.800 0.010 0.000 2.119 31 Q HA -0.082 4.262 4.340 0.006 0.000 0.201 31 Q C 2.523 178.540 176.000 0.029 0.000 0.972 31 Q CA 1.597 57.406 55.803 0.011 0.000 0.847 31 Q CB -0.301 28.424 28.738 -0.023 0.000 0.903 31 Q HN 0.736 nan 8.270 nan 0.000 0.433 32 A N 0.915 123.754 122.820 0.031 0.000 1.933 32 A HA -0.137 4.187 4.320 0.006 0.000 0.218 32 A C 1.839 179.466 177.584 0.072 0.000 1.175 32 A CA 1.044 53.105 52.037 0.041 0.000 0.628 32 A CB -0.566 18.458 19.000 0.040 0.000 0.814 32 A HN 0.315 nan 8.150 nan 0.000 0.444 33 L N -0.696 120.601 121.223 0.123 0.000 2.675 33 L HA 0.144 4.488 4.340 0.006 0.000 0.239 33 L C 1.548 178.491 176.870 0.121 0.000 1.151 33 L CA 0.469 55.424 54.840 0.193 0.000 0.905 33 L CB -0.508 41.775 42.059 0.372 0.000 1.057 33 L HN 0.611 nan 8.230 nan 0.000 0.435 34 G N -0.515 108.320 108.800 0.059 0.000 2.136 34 G HA2 -0.191 3.773 3.960 0.006 0.000 0.242 34 G HA3 -0.191 3.773 3.960 0.006 0.000 0.242 34 G C 0.327 175.231 174.900 0.007 0.000 0.989 34 G CA -0.034 45.068 45.100 0.003 0.000 0.682 34 G HN 0.578 nan 8.290 nan 0.000 0.522 35 G N -0.713 108.128 108.800 0.069 0.000 3.107 35 G HA2 0.926 4.890 3.960 0.006 0.000 0.233 35 G HA3 0.926 4.890 3.960 0.006 0.000 0.233 35 G C -0.464 174.481 174.900 0.075 0.000 1.168 35 G CA -0.127 45.024 45.100 0.084 0.000 0.801 35 G HN 1.407 nan 8.290 nan 0.000 0.605 36 I N -2.302 118.326 120.570 0.096 0.000 3.102 36 I HA 0.595 4.769 4.170 0.006 0.000 0.310 36 I C -0.793 175.360 176.117 0.060 0.000 1.246 36 I CA -1.222 60.106 61.300 0.047 0.000 0.979 36 I CB 2.012 40.039 38.000 0.046 0.000 1.267 36 I HN 0.387 nan 8.210 nan 0.000 0.451 37 L N 3.010 124.219 121.223 -0.023 0.000 2.525 37 L HA 0.250 4.594 4.340 0.006 0.000 0.278 37 L C 1.032 177.955 176.870 0.088 0.000 1.218 37 L CA 0.058 54.903 54.840 0.008 0.000 0.878 37 L CB 0.690 42.664 42.059 -0.141 0.000 1.127 37 L HN 0.868 nan 8.230 nan 0.000 0.492 38 A N 4.225 127.119 122.820 0.123 0.000 2.531 38 A HA 0.113 4.437 4.320 0.006 0.000 0.236 38 A C 0.144 177.736 177.584 0.013 0.000 1.062 38 A CA 0.068 52.173 52.037 0.114 0.000 0.760 38 A CB -0.029 19.026 19.000 0.092 0.000 0.995 38 A HN 0.786 nan 8.150 nan 0.000 0.501 39 E N 2.937 123.059 120.200 -0.130 0.000 2.795 39 E HA 0.207 4.561 4.350 0.006 0.000 0.226 39 E C -2.623 173.580 176.600 -0.662 0.000 1.088 39 E CA -1.752 54.262 56.400 -0.643 0.000 0.812 39 E CB 1.193 30.393 29.700 -0.833 0.000 1.328 39 E HN 0.477 nan 8.360 nan 0.000 0.410 40 P HA -0.004 nan 4.420 nan 0.000 0.268 40 P C -0.422 176.967 177.300 0.148 0.000 1.485 40 P CA -0.000 63.105 63.100 0.008 0.000 1.102 40 P CB 0.238 32.080 31.700 0.237 0.000 1.501 41 D N 1.829 122.198 120.400 -0.052 0.000 2.427 41 D HA 0.041 4.685 4.640 0.006 0.000 0.224 41 D C -0.027 176.265 176.300 -0.013 0.000 1.157 41 D CA -0.265 53.823 54.000 0.146 0.000 0.828 41 D CB -0.014 40.779 40.800 -0.012 0.000 0.974 41 D HN 0.248 nan 8.370 nan 0.000 0.498 42 T N -5.390 109.001 114.554 -0.270 0.000 2.883 42 T HA 0.635 4.989 4.350 0.006 0.000 0.301 42 T C 1.079 175.269 174.700 -0.851 0.000 1.158 42 T CA -0.321 61.465 62.100 -0.524 0.000 1.007 42 T CB 1.595 70.362 68.868 -0.167 0.000 1.186 42 T HN -0.118 nan 8.240 nan 0.000 0.499 43 A N 0.170 122.485 122.820 -0.841 0.000 1.908 43 A HA 0.000 4.324 4.320 0.006 0.000 0.218 43 A C 2.417 179.871 177.584 -0.217 0.000 1.181 43 A CA 1.814 53.573 52.037 -0.465 0.000 0.627 43 A CB -1.492 17.398 19.000 -0.183 0.000 0.818 43 A HN 0.982 nan 8.150 nan 0.000 0.445 44 C N -0.696 118.509 119.300 -0.160 0.000 2.440 44 C HA -0.067 4.397 4.460 0.006 0.000 0.278 44 C C 2.603 177.375 174.990 -0.364 0.000 1.295 44 C CA 1.010 59.934 59.018 -0.157 0.000 1.738 44 C CB -1.346 26.432 27.740 0.063 0.000 1.987 44 C HN 0.680 nan 8.230 nan 0.000 0.492 45 E N 0.814 120.875 120.200 -0.231 0.000 2.058 45 E HA -0.218 4.136 4.350 0.006 0.000 0.194 45 E C 2.063 178.571 176.600 -0.153 0.000 0.997 45 E CA 1.003 57.289 56.400 -0.191 0.000 0.801 45 E CB -0.381 29.357 29.700 0.062 0.000 0.746 45 E HN 0.644 nan 8.360 nan 0.000 0.450 46 N N 0.807 119.484 118.700 -0.038 0.000 2.120 46 N HA -0.215 4.529 4.740 0.006 0.000 0.188 46 N C 1.609 177.111 175.510 -0.014 0.000 1.024 46 N CA 1.113 54.233 53.050 0.115 0.000 0.852 46 N CB 0.117 38.765 38.487 0.267 0.000 1.003 46 N HN 0.235 nan 8.380 nan 0.000 0.424 47 E N 0.069 120.211 120.200 -0.097 0.000 2.085 47 E HA -0.140 4.214 4.350 0.006 0.000 0.194 47 E C 2.120 178.632 176.600 -0.147 0.000 0.994 47 E CA 1.041 57.372 56.400 -0.115 0.000 0.801 47 E CB 0.066 29.692 29.700 -0.124 0.000 0.743 47 E HN 0.177 nan 8.360 nan 0.000 0.453 48 V N 1.521 121.284 119.914 -0.251 0.000 2.295 48 V HA -0.262 3.862 4.120 0.006 0.000 0.246 48 V C 2.312 178.306 176.094 -0.166 0.000 1.049 48 V CA 1.535 63.699 62.300 -0.227 0.000 1.024 48 V CB -0.444 31.175 31.823 -0.341 0.000 0.648 48 V HN 0.274 nan 8.190 nan 0.000 0.447 49 L N -0.835 120.246 121.223 -0.237 0.000 2.093 49 L HA -0.152 4.192 4.340 0.006 0.000 0.208 49 L C 2.362 179.096 176.870 -0.228 0.000 1.085 49 L CA 1.542 56.254 54.840 -0.214 0.000 0.755 49 L CB -0.480 41.522 42.059 -0.096 0.000 0.904 49 L HN 0.274 nan 8.230 nan 0.000 0.435 50 I N -0.998 119.401 120.570 -0.285 0.000 2.286 50 I HA -0.334 3.840 4.170 0.006 0.000 0.248 50 I C 2.697 178.680 176.117 -0.222 0.000 1.115 50 I CA 1.139 62.207 61.300 -0.387 0.000 1.392 50 I CB -0.498 37.322 38.000 -0.301 0.000 1.065 50 I HN 0.356 nan 8.210 nan 0.000 0.418 51 H N 1.109 120.055 119.070 -0.206 0.000 2.353 51 H HA -0.150 4.410 4.556 0.007 0.000 0.300 51 H C 2.303 177.533 175.328 -0.165 0.000 1.090 51 H CA 1.694 57.648 56.048 -0.158 0.000 1.327 51 H CB 0.054 29.745 29.762 -0.118 0.000 1.383 51 H HN 0.273 nan 8.280 nan 0.000 0.508 52 M N -0.502 119.050 119.600 -0.080 0.000 2.117 52 M HA -0.210 4.274 4.480 0.006 0.000 0.262 52 M C 2.921 179.043 176.300 -0.297 0.000 1.065 52 M CA 1.355 56.569 55.300 -0.144 0.000 1.114 52 M CB -0.291 32.270 32.600 -0.066 0.000 1.361 52 M HN 0.295 nan 8.290 nan 0.000 0.408 53 C N 0.746 119.874 119.300 -0.286 0.000 2.413 53 C HA -0.157 4.307 4.460 0.006 0.000 0.276 53 C C 2.628 177.405 174.990 -0.355 0.000 1.236 53 C CA 1.003 59.821 59.018 -0.334 0.000 1.735 53 C CB -0.959 26.606 27.740 -0.292 0.000 2.031 53 C HN 0.509 nan 8.230 nan 0.000 0.474 54 K N 0.512 120.715 120.400 -0.328 0.000 2.057 54 K HA -0.132 4.192 4.320 0.006 0.000 0.207 54 K C 1.723 178.129 176.600 -0.323 0.000 1.049 54 K CA 1.126 57.231 56.287 -0.304 0.000 0.931 54 K CB -0.233 32.074 32.500 -0.321 0.000 0.714 54 K HN 0.483 nan 8.250 nan 0.000 0.440 55 E N 0.567 120.537 120.200 -0.383 0.000 2.516 55 E HA -0.044 4.309 4.350 0.006 0.000 0.199 55 E C 0.588 177.010 176.600 -0.296 0.000 1.069 55 E CA 0.539 56.753 56.400 -0.310 0.000 0.876 55 E CB -0.023 29.512 29.700 -0.276 0.000 0.843 55 E HN 0.306 nan 8.360 nan 0.000 0.530 56 N N -0.199 118.252 118.700 -0.414 0.000 2.235 56 N HA 0.079 4.822 4.740 0.006 0.000 0.231 56 N C 0.499 175.795 175.510 -0.357 0.000 1.177 56 N CA 0.475 53.229 53.050 -0.493 0.000 0.874 56 N CB 1.559 39.386 38.487 -1.100 0.000 1.097 56 N HN 0.129 nan 8.380 nan 0.000 0.518 57 G N 1.813 110.457 108.800 -0.259 0.000 2.221 57 G HA2 -0.231 3.733 3.960 0.006 0.000 0.265 57 G HA3 -0.231 3.733 3.960 0.006 0.000 0.265 57 G C -0.167 174.644 174.900 -0.149 0.000 1.041 57 G CA 0.339 45.340 45.100 -0.165 0.000 0.807 57 G HN 0.319 nan 8.290 nan 0.000 0.502 58 D N -0.511 119.770 120.400 -0.199 0.000 2.945 58 D HA 0.574 5.218 4.640 0.006 0.000 0.366 58 D C 1.209 177.412 176.300 -0.162 0.000 1.352 58 D CA 0.401 54.322 54.000 -0.133 0.000 0.810 58 D CB -0.046 40.726 40.800 -0.047 0.000 1.170 58 D HN 0.469 nan 8.370 nan 0.000 0.461 59 A N -0.336 122.380 122.820 -0.172 0.000 2.423 59 A HA 0.603 4.927 4.320 0.006 0.000 0.246 59 A C 1.153 178.630 177.584 -0.178 0.000 1.278 59 A CA 0.184 52.126 52.037 -0.159 0.000 0.903 59 A CB 0.452 19.382 19.000 -0.115 0.000 0.997 59 A HN 0.306 nan 8.150 nan 0.000 0.510 60 G N -0.190 108.397 108.800 -0.355 0.000 2.940 60 G HA2 0.438 4.402 3.960 0.006 0.000 0.164 60 G HA3 0.438 4.402 3.960 0.006 0.000 0.164 60 G C 0.362 174.407 174.900 -1.425 0.000 1.326 60 G CA 0.359 44.913 45.100 -0.910 0.000 1.020 60 G HN 0.629 nan 8.290 nan 0.000 0.586 61 S N -1.331 113.312 115.700 -1.761 0.000 2.579 61 S HA 0.331 4.805 4.470 0.006 0.000 0.275 61 S C -0.123 174.127 174.600 -0.582 0.000 1.345 61 S CA -0.001 57.416 58.200 -1.305 0.000 1.031 61 S CB 0.190 62.892 63.200 -0.831 0.000 0.892 61 S HN 1.062 nan 8.310 nan 0.000 0.529 62 F N -0.837 118.964 119.950 -0.248 0.000 3.039 62 F HA -0.102 4.431 4.527 0.010 0.000 0.287 62 F C 1.226 176.976 175.800 -0.083 0.000 0.956 62 F CA 0.618 58.520 58.000 -0.164 0.000 0.971 62 F CB -2.276 36.597 39.000 -0.211 0.000 0.943 62 F HN 1.004 nan 8.300 nan 0.000 0.766 63 G N 0.295 109.104 108.800 0.014 0.000 2.611 63 G HA2 0.484 4.447 3.960 0.006 0.000 0.273 63 G HA3 0.484 4.447 3.960 0.006 0.000 0.273 63 G C -2.261 172.728 174.900 0.150 0.000 1.305 63 G CA -0.950 44.181 45.100 0.052 0.000 1.010 63 G HN 0.158 nan 8.290 nan 0.000 0.509 64 P HA 0.084 nan 4.420 nan 0.000 0.277 64 P C -0.508 176.914 177.300 0.204 0.000 1.240 64 P CA -0.508 62.691 63.100 0.166 0.000 0.798 64 P CB 0.706 32.562 31.700 0.260 0.000 0.979 65 W N 1.597 123.064 121.300 0.277 0.000 2.209 65 W HA 0.178 4.838 4.660 0.001 0.000 0.344 65 W C 0.457 177.064 176.519 0.146 0.000 1.285 65 W CA -0.316 57.180 57.345 0.253 0.000 1.267 65 W CB -0.055 29.523 29.460 0.197 0.000 1.167 65 W HN 0.152 nan 8.180 nan 0.000 0.574 66 L N 1.580 123.077 121.223 0.458 0.000 2.279 66 L HA 0.550 4.894 4.340 0.006 0.000 0.262 66 L C 1.208 178.332 176.870 0.424 0.000 1.019 66 L CA -0.947 54.039 54.840 0.243 0.000 0.823 66 L CB 1.504 43.526 42.059 -0.062 0.000 1.358 66 L HN 0.641 nan 8.230 nan 0.000 0.432 67 G N -0.124 108.910 108.800 0.391 0.000 3.279 67 G HA2 0.275 4.239 3.960 0.006 0.000 0.230 67 G HA3 0.275 4.239 3.960 0.006 0.000 0.230 67 G C 0.347 175.713 174.900 0.776 0.000 1.230 67 G CA 0.182 45.594 45.100 0.520 0.000 0.891 67 G HN 0.671 nan 8.290 nan 0.000 0.518 68 G N -0.358 108.827 108.800 0.642 0.000 2.451 68 G HA2 0.596 4.560 3.960 0.006 0.000 0.303 68 G HA3 0.596 4.560 3.960 0.006 0.000 0.303 68 G C -0.541 174.569 174.900 0.350 0.000 1.166 68 G CA -0.599 44.763 45.100 0.437 0.000 0.884 68 G HN 0.547 nan 8.290 nan 0.000 0.514 69 Q N -0.438 119.466 119.800 0.173 0.000 2.438 69 Q HA 0.389 4.733 4.340 0.006 0.000 0.272 69 Q C -1.390 174.280 176.000 -0.550 0.000 0.994 69 Q CA -1.059 54.575 55.803 -0.282 0.000 0.887 69 Q CB 1.903 30.318 28.738 -0.538 0.000 1.432 69 Q HN 0.431 nan 8.270 nan 0.000 0.392 70 K N 2.198 121.963 120.400 -1.058 0.000 2.262 70 K HA 0.455 4.779 4.320 0.006 0.000 0.282 70 K C -1.421 174.786 176.600 -0.655 0.000 1.066 70 K CA -0.406 55.140 56.287 -1.236 0.000 0.901 70 K CB 1.072 32.632 32.500 -1.566 0.000 1.089 70 K HN 0.541 nan 8.250 nan 0.000 0.476 71 V N 3.152 122.775 119.914 -0.485 0.000 2.483 71 V HA 0.352 4.476 4.120 0.006 0.000 0.297 71 V C 0.595 176.544 176.094 -0.242 0.000 1.027 71 V CA -0.320 61.798 62.300 -0.302 0.000 0.855 71 V CB 1.359 33.050 31.823 -0.220 0.000 0.995 71 V HN 1.047 nan 8.190 nan 0.000 0.424 72 G N 3.626 112.306 108.800 -0.199 0.000 2.273 72 G HA2 0.060 4.024 3.960 0.006 0.000 0.280 72 G HA3 0.060 4.024 3.960 0.006 0.000 0.280 72 G C 1.203 176.004 174.900 -0.164 0.000 1.047 72 G CA 0.792 45.802 45.100 -0.150 0.000 0.869 72 G HN 2.336 nan 8.290 nan 0.000 0.502 73 G N -2.274 106.395 108.800 -0.220 0.000 2.212 73 G HA2 0.180 4.144 3.960 0.006 0.000 0.266 73 G HA3 0.180 4.144 3.960 0.006 0.000 0.266 73 G C 0.663 175.413 174.900 -0.251 0.000 0.978 73 G CA 1.372 46.342 45.100 -0.216 0.000 0.632 73 G HN 2.411 nan 8.290 nan 0.000 0.537 74 A N -0.876 121.770 122.820 -0.290 0.000 2.374 74 A HA 0.700 5.024 4.320 0.006 0.000 0.317 74 A C -0.461 176.870 177.584 -0.422 0.000 1.094 74 A CA -0.669 51.217 52.037 -0.250 0.000 0.765 74 A CB 0.905 19.824 19.000 -0.135 0.000 1.268 74 A HN 0.586 nan 8.150 nan 0.000 0.438 75 W N 1.105 122.211 121.300 -0.323 0.000 2.272 75 W HA 0.514 5.177 4.660 0.005 0.000 0.318 75 W C 0.697 176.708 176.519 -0.848 0.000 1.255 75 W CA 0.487 57.460 57.345 -0.620 0.000 1.200 75 W CB 0.916 29.892 29.460 -0.806 0.000 1.170 75 W HN 0.800 nan 8.180 nan 0.000 0.549 76 Q N 1.404 120.881 119.800 -0.539 0.000 2.462 76 Q HA 0.445 4.789 4.340 0.006 0.000 0.285 76 Q C -1.579 174.372 176.000 -0.083 0.000 1.035 76 Q CA -1.147 54.454 55.803 -0.337 0.000 0.799 76 Q CB 1.414 30.087 28.738 -0.109 0.000 1.452 76 Q HN 0.546 nan 8.270 nan 0.000 0.404 77 W N 1.764 123.249 121.300 0.308 0.000 2.304 77 W HA 0.207 4.869 4.660 0.004 0.000 0.313 77 W C 1.410 178.059 176.519 0.217 0.000 1.323 77 W CA 0.073 57.613 57.345 0.324 0.000 1.223 77 W CB 1.479 31.110 29.460 0.285 0.000 1.237 77 W HN 0.938 nan 8.180 nan 0.000 0.535 78 S N -0.193 115.815 115.700 0.513 0.000 2.453 78 S HA -0.216 4.257 4.470 0.006 0.000 0.231 78 S C 1.923 176.686 174.600 0.270 0.000 1.005 78 S CA 1.150 59.569 58.200 0.364 0.000 0.949 78 S CB -0.596 62.904 63.200 0.499 0.000 0.774 78 S HN 0.550 nan 8.310 nan 0.000 0.510 79 S N 2.425 118.283 115.700 0.263 0.000 2.383 79 S HA -0.085 4.389 4.470 0.006 0.000 0.227 79 S C 1.967 176.658 174.600 0.150 0.000 1.026 79 S CA 1.197 59.495 58.200 0.164 0.000 0.981 79 S CB -0.779 62.494 63.200 0.122 0.000 0.818 79 S HN 0.803 nan 8.310 nan 0.000 0.472 80 S N -0.689 115.127 115.700 0.195 0.000 2.520 80 S HA 0.521 4.995 4.470 0.006 0.000 0.219 80 S C 1.647 176.342 174.600 0.158 0.000 1.028 80 S CA 0.493 58.791 58.200 0.164 0.000 0.921 80 S CB -0.199 63.114 63.200 0.188 0.000 0.844 80 S HN 1.488 nan 8.310 nan 0.000 0.495 81 G N 1.575 110.486 108.800 0.184 0.000 2.168 81 G HA2 -0.152 3.812 3.960 0.006 0.000 0.263 81 G HA3 -0.152 3.812 3.960 0.006 0.000 0.263 81 G C 0.298 175.281 174.900 0.139 0.000 0.977 81 G CA 0.096 45.276 45.100 0.134 0.000 0.659 81 G HN 1.331 nan 8.290 nan 0.000 0.533 82 A N 0.035 122.988 122.820 0.221 0.000 2.401 82 A HA 0.835 5.159 4.320 0.006 0.000 0.259 82 A C 1.052 178.766 177.584 0.216 0.000 1.103 82 A CA 0.917 53.095 52.037 0.235 0.000 0.789 82 A CB 0.486 19.678 19.000 0.320 0.000 1.035 82 A HN 2.087 nan 8.150 nan 0.000 0.491 83 A N 1.998 124.904 122.820 0.142 0.000 2.448 83 A HA 0.517 4.841 4.320 0.006 0.000 0.239 83 A C -0.005 177.732 177.584 0.256 0.000 1.080 83 A CA -0.214 51.869 52.037 0.077 0.000 0.779 83 A CB -0.213 18.829 19.000 0.070 0.000 1.026 83 A HN 0.621 nan 8.150 nan 0.000 0.499 84 F N 0.577 120.540 119.950 0.022 0.000 2.490 84 F HA 0.218 4.748 4.527 0.005 0.000 0.336 84 F C 1.185 177.101 175.800 0.193 0.000 1.178 84 F CA 0.073 58.123 58.000 0.083 0.000 1.301 84 F CB 0.445 39.445 39.000 0.000 0.000 1.175 84 F HN 0.752 nan 8.300 nan 0.000 0.593 85 D N -0.252 120.420 120.400 0.453 0.000 2.954 85 D HA 0.000 4.644 4.640 0.006 0.000 0.266 85 D C -0.118 176.343 176.300 0.269 0.000 1.277 85 D CA -0.014 54.173 54.000 0.311 0.000 1.130 85 D CB -1.094 39.867 40.800 0.268 0.000 1.440 85 D HN 0.285 nan 8.370 nan 0.000 0.427 86 Y N 2.059 122.470 120.300 0.184 0.000 2.526 86 Y HA 0.440 4.994 4.550 0.006 0.000 0.330 86 Y C -0.595 175.283 175.900 -0.036 0.000 1.156 86 Y CA -0.114 58.030 58.100 0.073 0.000 1.419 86 Y CB 0.301 38.821 38.460 0.100 0.000 1.250 86 Y HN -0.000 nan 8.280 nan 0.000 0.540 87 L N 6.882 127.531 121.223 -0.957 0.000 2.401 87 L HA 0.528 4.872 4.340 0.006 0.000 0.266 87 L C -0.241 175.605 176.870 -1.706 0.000 0.991 87 L CA -1.139 52.977 54.840 -1.208 0.000 0.818 87 L CB 2.148 43.902 42.059 -0.509 0.000 1.321 87 L HN 0.494 nan 8.230 nan 0.000 0.413 88 R N 1.104 120.215 120.500 -2.316 0.000 2.617 88 R HA 0.225 4.569 4.340 0.006 0.000 0.432 88 R C -1.545 174.124 176.300 -1.052 0.000 1.018 88 R CA -0.664 54.428 56.100 -1.679 0.000 1.077 88 R CB 0.081 29.271 30.300 -1.849 0.000 1.394 88 R HN 0.479 nan 8.270 nan 0.000 0.608 89 W N 0.378 121.358 121.300 -0.534 0.000 2.257 89 W HA 0.274 4.937 4.660 0.005 0.000 0.337 89 W C 1.519 177.951 176.519 -0.145 0.000 1.321 89 W CA 0.152 57.389 57.345 -0.180 0.000 1.267 89 W CB 0.594 29.981 29.460 -0.121 0.000 1.187 89 W HN 0.304 nan 8.180 nan 0.000 0.565 93 E N 2.071 122.216 120.200 -0.092 0.000 2.248 93 E HA 0.417 4.771 4.350 0.006 0.000 0.272 93 E C -2.391 173.833 176.600 -0.627 0.000 1.008 93 E CA -1.541 54.730 56.400 -0.214 0.000 0.856 93 E CB 1.423 31.122 29.700 -0.003 0.000 1.120 93 E HN -0.001 nan 8.360 nan 0.000 0.397 94 P HA 0.104 nan 4.420 nan 0.000 0.282 94 P C 0.059 177.172 177.300 -0.311 0.000 1.274 94 P CA -0.264 62.372 63.100 -0.774 0.000 0.770 94 P CB 0.464 31.493 31.700 -1.118 0.000 0.867 95 N N 2.598 121.211 118.700 -0.144 0.000 2.280 95 N HA -0.083 4.660 4.740 0.006 0.000 0.192 95 N C 0.450 175.951 175.510 -0.015 0.000 1.109 95 N CA -0.160 52.850 53.050 -0.066 0.000 0.855 95 N CB -0.901 37.566 38.487 -0.033 0.000 0.974 95 N HN 0.215 nan 8.380 nan 0.000 0.482 96 N N 0.452 119.162 118.700 0.017 0.000 2.714 96 N HA -0.213 4.531 4.740 0.006 0.000 0.252 96 N C -1.098 174.440 175.510 0.046 0.000 1.014 96 N CA 0.639 53.719 53.050 0.049 0.000 0.735 96 N CB -1.679 36.828 38.487 0.033 0.000 0.924 96 N HN 0.438 nan 8.380 nan 0.000 0.540 97 S N -0.330 115.405 115.700 0.059 0.000 2.481 97 S HA 0.437 4.911 4.470 0.006 0.000 0.282 97 S C 1.530 176.171 174.600 0.067 0.000 1.243 97 S CA 1.100 59.336 58.200 0.060 0.000 1.078 97 S CB -0.099 63.146 63.200 0.074 0.000 0.916 97 S HN 1.147 nan 8.310 nan 0.000 0.495 98 G N 3.436 112.266 108.800 0.051 0.000 2.195 98 G HA2 -0.135 3.829 3.960 0.006 0.000 0.246 98 G HA3 -0.135 3.829 3.960 0.006 0.000 0.246 98 G C 1.205 176.127 174.900 0.037 0.000 0.984 98 G CA 0.457 45.586 45.100 0.048 0.000 0.633 98 G HN 2.170 nan 8.290 nan 0.000 0.525 99 G N 0.034 108.853 108.800 0.032 0.000 2.179 99 G HA2 -0.149 3.815 3.960 0.006 0.000 0.260 99 G HA3 -0.149 3.815 3.960 0.006 0.000 0.260 99 G C 0.504 175.412 174.900 0.012 0.000 0.977 99 G CA 1.202 46.312 45.100 0.016 0.000 0.641 99 G HN 2.194 nan 8.290 nan 0.000 0.533 100 N N -0.013 118.706 118.700 0.032 0.000 2.377 100 N HA 0.167 4.911 4.740 0.006 0.000 0.259 100 N C -0.270 175.273 175.510 0.054 0.000 1.332 100 N CA -0.265 52.801 53.050 0.027 0.000 0.877 100 N CB 0.192 38.699 38.487 0.035 0.000 1.299 100 N HN 0.435 nan 8.380 nan 0.000 0.501 101 E N 0.674 120.922 120.200 0.080 0.000 1.936 101 E HA 0.131 4.484 4.350 0.006 0.000 0.267 101 E C -0.685 176.008 176.600 0.155 0.000 1.076 101 E CA -0.174 56.316 56.400 0.151 0.000 0.870 101 E CB 0.623 30.435 29.700 0.187 0.000 1.093 101 E HN 0.202 nan 8.360 nan 0.000 0.411 102 D N 1.257 121.684 120.400 0.044 0.000 2.469 102 D HA 0.110 4.754 4.640 0.006 0.000 0.215 102 D C -0.302 175.859 176.300 -0.231 0.000 1.154 102 D CA 0.043 53.931 54.000 -0.187 0.000 0.832 102 D CB 0.365 40.992 40.800 -0.289 0.000 1.008 102 D HN 0.232 nan 8.370 nan 0.000 0.506 103 c N 0.638 119.286 118.600 0.080 0.000 2.707 103 c HA 0.580 5.154 4.570 0.006 0.000 0.313 103 c C -0.400 174.018 174.090 0.547 0.000 1.209 103 c CA -1.033 55.285 56.329 -0.018 0.000 1.635 103 c CB 1.718 43.892 42.510 -0.560 0.000 2.206 103 c HN 0.176 nan 8.230 nan 0.000 0.485 104 L N 3.198 124.740 121.223 0.531 0.000 2.307 104 L HA 0.707 5.051 4.340 0.006 0.000 0.282 104 L C -0.071 177.137 176.870 0.564 0.000 1.051 104 L CA 0.663 55.758 54.840 0.425 0.000 0.804 104 L CB 0.468 42.587 42.059 0.100 0.000 1.197 104 L HN 0.993 nan 8.230 nan 0.000 0.431 105 H N 1.260 120.424 119.070 0.156 0.000 2.966 105 H HA 0.512 5.073 4.556 0.008 0.000 0.330 105 H C -1.667 173.585 175.328 -0.126 0.000 1.292 105 H CA -1.046 55.012 56.048 0.017 0.000 1.127 105 H CB 0.629 30.316 29.762 -0.125 0.000 1.863 105 H HN 0.414 nan 8.280 nan 0.000 0.543 106 Y N 0.660 120.750 120.300 -0.350 0.000 2.336 106 Y HA 0.266 4.819 4.550 0.006 0.000 0.335 106 Y C -0.021 175.452 175.900 -0.712 0.000 1.046 106 Y CA -0.276 57.599 58.100 -0.376 0.000 1.198 106 Y CB 1.029 39.413 38.460 -0.127 0.000 1.182 106 Y HN 0.629 nan 8.280 nan 0.000 0.502 107 N N 2.695 121.177 118.700 -0.364 0.000 2.491 107 N HA 0.203 4.947 4.740 0.006 0.000 0.274 107 N C -1.621 173.856 175.510 -0.054 0.000 1.023 107 N CA -0.947 51.892 53.050 -0.352 0.000 0.902 107 N CB 0.463 38.796 38.487 -0.256 0.000 1.267 107 N HN 0.636 nan 8.380 nan 0.000 0.503 108 W N 4.511 125.751 121.300 -0.101 0.000 5.361 108 W HA -0.244 4.422 4.660 0.010 0.000 0.385 108 W C 0.296 176.779 176.519 -0.060 0.000 1.458 108 W CA 0.086 57.385 57.345 -0.077 0.000 0.922 108 W CB -1.864 27.551 29.460 -0.074 0.000 2.606 108 W HN 0.607 nan 8.180 nan 0.000 1.450 109 L N -2.013 119.232 121.223 0.037 0.000 4.496 109 L HA -0.319 4.025 4.340 0.006 0.000 0.419 109 L C 0.949 177.888 176.870 0.115 0.000 1.139 109 L CA 1.208 56.018 54.840 -0.050 0.000 0.975 109 L CB -2.376 39.623 42.059 -0.099 0.000 2.099 109 L HN 0.355 nan 8.230 nan 0.000 0.818 110 S N -2.852 112.996 115.700 0.247 0.000 2.667 110 S HA 0.749 5.223 4.470 0.006 0.000 0.292 110 S C -0.630 174.197 174.600 0.378 0.000 1.126 110 S CA -0.982 57.384 58.200 0.275 0.000 0.881 110 S CB 1.539 64.816 63.200 0.127 0.000 1.132 110 S HN 0.180 nan 8.310 nan 0.000 0.492 111 W N 1.836 123.133 121.300 -0.004 0.000 2.181 111 W HA 0.598 5.264 4.660 0.010 0.000 0.335 111 W C 0.586 177.167 176.519 0.103 0.000 1.310 111 W CA -0.332 56.925 57.345 -0.147 0.000 1.226 111 W CB -0.121 29.034 29.460 -0.507 0.000 1.155 111 W HN 0.891 nan 8.180 nan 0.000 0.565 112 N N 1.493 120.379 118.700 0.309 0.000 2.331 112 N HA 0.190 4.934 4.740 0.006 0.000 0.280 112 N C -1.769 174.034 175.510 0.487 0.000 1.155 112 N CA -0.625 52.648 53.050 0.373 0.000 0.822 112 N CB 1.363 39.958 38.487 0.179 0.000 1.619 112 N HN 0.296 nan 8.380 nan 0.000 0.476 113 D N 1.865 122.496 120.400 0.384 0.000 2.264 113 D HA 0.446 5.089 4.640 0.006 0.000 0.250 113 D C -0.736 175.778 176.300 0.357 0.000 1.113 113 D CA -0.268 53.980 54.000 0.413 0.000 0.871 113 D CB 1.313 42.336 40.800 0.371 0.000 1.167 113 D HN 0.373 nan 8.370 nan 0.000 0.447 114 L N 1.201 122.653 121.223 0.383 0.000 2.424 114 L HA 0.399 4.743 4.340 0.006 0.000 0.258 114 L C -0.369 176.687 176.870 0.311 0.000 0.995 114 L CA -0.919 54.065 54.840 0.239 0.000 0.821 114 L CB 1.983 43.984 42.059 -0.096 0.000 1.383 114 L HN 0.551 nan 8.230 nan 0.000 0.410 115 R N 2.212 122.868 120.500 0.261 0.000 2.585 115 R HA 0.066 4.410 4.340 0.006 0.000 0.275 115 R C 0.333 176.843 176.300 0.349 0.000 1.018 115 R CA 0.168 56.421 56.100 0.255 0.000 1.072 115 R CB -0.161 30.277 30.300 0.230 0.000 0.953 115 R HN 0.757 nan 8.270 nan 0.000 0.419 116 c N 1.896 120.593 118.600 0.163 0.000 2.437 116 c HA -0.009 4.565 4.570 0.006 0.000 0.283 116 c C 1.107 175.126 174.090 -0.119 0.000 1.424 116 c CA 0.366 56.642 56.329 -0.088 0.000 1.782 116 c CB -1.481 40.852 42.510 -0.295 0.000 1.833 116 c HN 0.863 nan 8.230 nan 0.000 0.532 117 H N -2.861 116.329 119.070 0.199 0.000 2.542 117 H HA 0.206 4.759 4.556 -0.004 0.000 0.283 117 H C 0.268 175.751 175.328 0.259 0.000 1.059 117 H CA -0.410 55.753 56.048 0.190 0.000 1.162 117 H CB -0.258 29.555 29.762 0.085 0.000 1.539 117 H HN 0.484 nan 8.280 nan 0.000 0.543 118 Y N 2.255 122.763 120.300 0.347 0.000 2.702 118 Y HA -0.041 4.516 4.550 0.013 0.000 0.336 118 Y C 0.158 176.242 175.900 0.307 0.000 1.235 118 Y CA -0.053 58.192 58.100 0.240 0.000 1.492 118 Y CB 0.673 39.217 38.460 0.139 0.000 1.308 118 Y HN 0.176 nan 8.280 nan 0.000 0.589 119 Q N 5.554 125.219 119.800 -0.225 0.000 2.421 119 Q HA 0.527 4.871 4.340 0.006 0.000 0.242 119 Q C -0.721 175.341 176.000 0.104 0.000 1.024 119 Q CA -0.317 55.507 55.803 0.034 0.000 0.891 119 Q CB 1.202 29.884 28.738 -0.093 0.000 1.222 119 Q HN 0.717 nan 8.270 nan 0.000 0.483 120 A N 2.015 124.980 122.820 0.241 0.000 2.387 120 A HA 0.781 5.104 4.320 0.006 0.000 0.303 120 A C 0.051 177.714 177.584 0.130 0.000 1.145 120 A CA -0.551 51.511 52.037 0.041 0.000 0.801 120 A CB 1.264 19.938 19.000 -0.543 0.000 1.342 120 A HN 0.565 nan 8.150 nan 0.000 0.440 121 S N -0.956 114.793 115.700 0.081 0.000 2.633 121 S HA 0.614 5.088 4.470 0.006 0.000 0.257 121 S C -0.688 174.013 174.600 0.168 0.000 1.265 121 S CA 0.342 58.572 58.200 0.049 0.000 0.980 121 S CB 0.139 63.268 63.200 -0.119 0.000 1.017 121 S HN 0.915 nan 8.310 nan 0.000 0.577 122 Y N -2.215 117.967 120.300 -0.196 0.000 2.624 122 Y HA 0.717 5.272 4.550 0.008 0.000 0.334 122 Y C -1.820 174.001 175.900 -0.132 0.000 1.155 122 Y CA -1.376 56.707 58.100 -0.028 0.000 1.046 122 Y CB 0.651 39.164 38.460 0.089 0.000 1.316 122 Y HN 0.348 nan 8.280 nan 0.000 0.457 123 L N 2.748 124.057 121.223 0.143 0.000 2.341 123 L HA 0.719 5.063 4.340 0.006 0.000 0.278 123 L C -0.892 176.062 176.870 0.140 0.000 1.005 123 L CA -0.603 54.278 54.840 0.068 0.000 0.818 123 L CB 1.744 43.872 42.059 0.116 0.000 1.259 123 L HN 0.849 nan 8.230 nan 0.000 0.418 124 c N 1.717 120.378 118.600 0.102 0.000 2.470 124 c HA 0.699 5.273 4.570 0.006 0.000 0.341 124 c C -0.163 174.139 174.090 0.353 0.000 1.190 124 c CA -0.632 55.817 56.329 0.200 0.000 1.904 124 c CB 1.543 44.168 42.510 0.192 0.000 2.354 124 c HN 0.840 nan 8.230 nan 0.000 0.509 125 Q N 2.134 122.167 119.800 0.389 0.000 2.389 125 Q HA 0.824 5.168 4.340 0.006 0.000 0.277 125 Q C -1.210 174.956 176.000 0.278 0.000 1.082 125 Q CA -0.637 55.417 55.803 0.418 0.000 0.810 125 Q CB 1.940 30.910 28.738 0.388 0.000 1.374 125 Q HN 0.941 nan 8.270 nan 0.000 0.422 126 R N 0.580 121.176 120.500 0.161 0.000 2.764 126 R HA 0.821 5.165 4.340 0.006 0.000 0.270 126 R C -1.325 174.917 176.300 -0.096 0.000 1.014 126 R CA -0.743 55.348 56.100 -0.015 0.000 0.904 126 R CB 1.434 31.641 30.300 -0.155 0.000 1.236 126 R HN 0.618 nan 8.270 nan 0.000 0.466 127 A N 1.349 124.107 122.820 -0.104 0.000 2.440 127 A HA 0.535 4.859 4.320 0.006 0.000 0.251 127 A C 0.450 177.945 177.584 -0.148 0.000 1.089 127 A CA 0.035 52.005 52.037 -0.113 0.000 0.779 127 A CB 0.173 19.122 19.000 -0.086 0.000 1.022 127 A HN 0.890 nan 8.150 nan 0.000 0.492 128 A N 1.886 124.621 122.820 -0.140 0.000 2.483 128 A HA 0.546 4.870 4.320 0.006 0.000 0.238 128 A C 0.681 178.193 177.584 -0.120 0.000 1.070 128 A CA 0.582 52.536 52.037 -0.139 0.000 0.770 128 A CB -0.267 18.660 19.000 -0.121 0.000 1.008 128 A HN 1.494 nan 8.150 nan 0.000 0.497 129 E N 0.000 120.128 120.200 -0.120 0.000 2.725 129 E HA 0.000 4.354 4.350 0.006 0.000 0.291 129 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 129 E CB 0.000 29.637 29.700 -0.104 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440