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 1rpg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.052 122.264 120.200 0.020 0.000 2.465 2 E HA -0.010 4.340 4.350 0.001 0.000 0.260 2 E C -0.279 176.340 176.600 0.032 0.000 0.980 2 E CA 0.244 56.659 56.400 0.025 0.000 0.927 2 E CB 0.585 30.300 29.700 0.024 0.000 0.934 2 E HN 0.475 nan 8.360 nan 0.000 0.459 3 T N 1.349 115.925 114.554 0.036 0.000 2.828 3 T HA 0.324 4.674 4.350 0.001 0.000 0.290 3 T C 1.192 175.926 174.700 0.058 0.000 1.019 3 T CA -0.216 61.908 62.100 0.041 0.000 1.031 3 T CB 1.565 70.456 68.868 0.038 0.000 1.001 3 T HN 0.499 nan 8.240 nan 0.000 0.531 4 A N 1.270 124.126 122.820 0.060 0.000 1.933 4 A HA 0.195 4.516 4.320 0.001 0.000 0.218 4 A C 2.628 180.282 177.584 0.117 0.000 1.175 4 A CA 1.694 53.783 52.037 0.087 0.000 0.628 4 A CB -1.489 17.554 19.000 0.071 0.000 0.814 4 A HN 1.228 nan 8.150 nan 0.000 0.444 5 A N -0.148 122.721 122.820 0.081 0.000 1.898 5 A HA 0.194 4.514 4.320 0.001 0.000 0.216 5 A C 2.491 180.162 177.584 0.145 0.000 1.181 5 A CA 1.966 54.056 52.037 0.087 0.000 0.620 5 A CB -0.950 18.070 19.000 0.033 0.000 0.819 5 A HN 1.012 nan 8.150 nan 0.000 0.442 6 A N -0.290 122.591 122.820 0.103 0.000 1.930 6 A HA -0.130 4.190 4.320 0.001 0.000 0.217 6 A C 2.120 179.763 177.584 0.098 0.000 1.175 6 A CA 1.899 53.991 52.037 0.092 0.000 0.627 6 A CB -0.425 18.610 19.000 0.058 0.000 0.815 6 A HN 0.543 nan 8.150 nan 0.000 0.443 7 K N -1.464 118.996 120.400 0.101 0.000 2.097 7 K HA -0.154 4.166 4.320 0.001 0.000 0.206 7 K C 1.745 178.402 176.600 0.095 0.000 1.049 7 K CA 1.565 57.896 56.287 0.074 0.000 0.933 7 K CB -0.315 32.231 32.500 0.076 0.000 0.717 7 K HN 0.423 nan 8.250 nan 0.000 0.442 8 F N 2.063 122.052 119.950 0.064 0.000 2.134 8 F HA -0.136 4.392 4.527 0.001 0.000 0.299 8 F C 1.803 177.661 175.800 0.097 0.000 1.097 8 F CA 1.610 59.696 58.000 0.143 0.000 1.264 8 F CB 0.061 39.145 39.000 0.139 0.000 1.001 8 F HN 0.113 nan 8.300 nan 0.000 0.479 9 E N -0.069 120.272 120.200 0.235 0.000 2.072 9 E HA -0.251 4.100 4.350 0.001 0.000 0.191 9 E C 2.319 178.906 176.600 -0.022 0.000 0.985 9 E CA 1.154 57.624 56.400 0.117 0.000 0.801 9 E CB -0.279 29.506 29.700 0.141 0.000 0.750 9 E HN 0.381 nan 8.360 nan 0.000 0.452 10 R N 0.955 121.438 120.500 -0.029 0.000 2.081 10 R HA -0.166 4.174 4.340 0.001 0.000 0.235 10 R C 2.078 178.294 176.300 -0.141 0.000 1.131 10 R CA 1.587 57.654 56.100 -0.055 0.000 0.960 10 R CB 0.091 30.368 30.300 -0.038 0.000 0.856 10 R HN 0.195 nan 8.270 nan 0.000 0.436 11 Q N -1.604 117.999 119.800 -0.327 0.000 2.302 11 Q HA -0.041 4.299 4.340 0.001 0.000 0.202 11 Q C 0.957 176.325 176.000 -1.054 0.000 0.936 11 Q CA 0.718 56.125 55.803 -0.661 0.000 0.886 11 Q CB 0.500 28.719 28.738 -0.864 0.000 0.986 11 Q HN 0.559 nan 8.270 nan 0.000 0.487 12 H N -1.737 116.981 119.070 -0.587 0.000 3.170 12 H HA 0.272 4.829 4.556 0.002 0.000 0.264 12 H C 0.082 175.192 175.328 -0.365 0.000 1.113 12 H CA 0.063 55.672 56.048 -0.731 0.000 1.194 12 H CB 0.948 30.029 29.762 -1.135 0.000 1.553 12 H HN 0.092 nan 8.280 nan 0.000 0.538 13 M N 1.067 120.624 119.600 -0.073 0.000 2.336 13 M HA 0.221 4.702 4.480 0.001 0.000 0.342 13 M C -0.529 175.815 176.300 0.074 0.000 1.128 13 M CA -0.312 55.006 55.300 0.030 0.000 1.016 13 M CB 1.907 34.547 32.600 0.067 0.000 1.665 13 M HN -0.049 nan 8.290 nan 0.000 0.445 14 D N 0.793 121.206 120.400 0.020 0.000 2.621 14 D HA 0.304 4.944 4.640 0.001 0.000 0.274 14 D C 0.066 176.411 176.300 0.075 0.000 1.215 14 D CA 0.007 54.016 54.000 0.015 0.000 0.810 14 D CB 0.711 41.489 40.800 -0.037 0.000 1.248 14 D HN 0.425 nan 8.370 nan 0.000 0.517 15 S N -0.435 115.310 115.700 0.076 0.000 2.515 15 S HA -0.110 4.361 4.470 0.001 0.000 0.231 15 S C 1.935 176.590 174.600 0.090 0.000 0.987 15 S CA 0.882 59.135 58.200 0.088 0.000 0.936 15 S CB 0.077 63.318 63.200 0.068 0.000 0.766 15 S HN 0.551 nan 8.310 nan 0.000 0.528 16 S N 1.360 117.112 115.700 0.087 0.000 2.489 16 S HA -0.006 4.465 4.470 0.001 0.000 0.228 16 S C 0.864 175.511 174.600 0.079 0.000 0.995 16 S CA 0.624 58.865 58.200 0.067 0.000 0.934 16 S CB -0.363 62.863 63.200 0.044 0.000 0.771 16 S HN 0.539 nan 8.310 nan 0.000 0.522 17 T N -1.956 112.678 114.554 0.135 0.000 2.903 17 T HA 0.610 4.961 4.350 0.001 0.000 0.299 17 T C 0.416 175.141 174.700 0.041 0.000 1.093 17 T CA -0.317 61.830 62.100 0.078 0.000 1.002 17 T CB 1.785 70.701 68.868 0.079 0.000 1.127 17 T HN -0.020 nan 8.240 nan 0.000 0.488 18 S N 0.719 116.354 115.700 -0.109 0.000 2.501 18 S HA 0.595 5.065 4.470 0.001 0.000 0.220 18 S C 0.866 175.212 174.600 -0.424 0.000 0.997 18 S CA 0.105 58.220 58.200 -0.142 0.000 0.919 18 S CB -0.158 62.987 63.200 -0.092 0.000 0.778 18 S HN 1.333 nan 8.310 nan 0.000 0.523 19 A N 0.468 122.862 122.820 -0.711 0.000 2.566 19 A HA 0.756 5.077 4.320 0.001 0.000 0.290 19 A C -1.273 175.802 177.584 -0.849 0.000 1.071 19 A CA -0.471 51.014 52.037 -0.921 0.000 0.658 19 A CB 0.038 18.788 19.000 -0.417 0.000 1.285 19 A HN 0.473 nan 8.150 nan 0.000 0.427 20 A N 0.418 122.775 122.820 -0.772 0.000 2.450 20 A HA 0.525 4.846 4.320 0.001 0.000 0.255 20 A C 1.177 178.580 177.584 -0.302 0.000 1.096 20 A CA 0.470 52.074 52.037 -0.723 0.000 0.778 20 A CB -0.192 18.427 19.000 -0.635 0.000 1.031 20 A HN 2.004 nan 8.150 nan 0.000 0.494 21 S N 0.954 116.564 115.700 -0.150 0.000 2.517 21 S HA 0.275 4.746 4.470 0.001 0.000 0.214 21 S C 0.677 175.262 174.600 -0.025 0.000 0.991 21 S CA 0.504 58.660 58.200 -0.072 0.000 0.906 21 S CB -0.431 62.747 63.200 -0.038 0.000 0.789 21 S HN 1.777 nan 8.310 nan 0.000 0.513 22 S N 0.555 116.262 115.700 0.012 0.000 2.656 22 S HA 0.498 4.969 4.470 0.001 0.000 0.273 22 S C 0.590 175.225 174.600 0.058 0.000 1.168 22 S CA -0.001 58.217 58.200 0.029 0.000 0.817 22 S CB 0.912 64.132 63.200 0.033 0.000 1.146 22 S HN 0.386 nan 8.310 nan 0.000 0.475 23 S N 0.600 116.329 115.700 0.049 0.000 2.507 23 S HA -0.010 4.461 4.470 0.001 0.000 0.235 23 S C 0.933 175.585 174.600 0.087 0.000 0.988 23 S CA 0.728 58.967 58.200 0.065 0.000 0.944 23 S CB -0.760 62.468 63.200 0.046 0.000 0.762 23 S HN 0.660 nan 8.310 nan 0.000 0.526 24 N N 0.226 118.974 118.700 0.080 0.000 2.336 24 N HA 0.110 4.850 4.740 0.001 0.000 0.189 24 N C 0.884 176.437 175.510 0.072 0.000 1.113 24 N CA 0.107 53.197 53.050 0.066 0.000 0.858 24 N CB -0.259 38.247 38.487 0.032 0.000 0.970 24 N HN 0.596 nan 8.380 nan 0.000 0.471 25 Y N 1.192 121.480 120.300 -0.020 0.000 2.081 25 Y HA -0.357 4.194 4.550 0.003 0.000 0.280 25 Y C 2.429 178.281 175.900 -0.081 0.000 1.163 25 Y CA 1.792 59.857 58.100 -0.059 0.000 1.135 25 Y CB -0.489 37.942 38.460 -0.049 0.000 0.970 25 Y HN 0.065 nan 8.280 nan 0.000 0.498 26 c N 0.656 119.316 118.600 0.101 0.000 2.432 26 c HA -0.198 4.372 4.570 0.001 0.000 0.277 26 c C 2.490 176.532 174.090 -0.079 0.000 1.249 26 c CA 1.593 57.922 56.329 0.000 0.000 1.725 26 c CB -1.683 40.925 42.510 0.164 0.000 2.028 26 c HN 0.675 nan 8.230 nan 0.000 0.477 27 N N 0.108 118.841 118.700 0.055 0.000 2.069 27 N HA -0.224 4.516 4.740 0.001 0.000 0.191 27 N C 1.854 177.338 175.510 -0.043 0.000 1.031 27 N CA 1.376 54.479 53.050 0.090 0.000 0.852 27 N CB -0.204 38.334 38.487 0.085 0.000 1.018 27 N HN 0.650 nan 8.380 nan 0.000 0.423 28 Q N -0.148 119.575 119.800 -0.129 0.000 2.046 28 Q HA -0.004 4.337 4.340 0.001 0.000 0.200 28 Q C 2.057 177.889 176.000 -0.279 0.000 0.975 28 Q CA 1.039 56.734 55.803 -0.180 0.000 0.836 28 Q CB 0.090 28.716 28.738 -0.187 0.000 0.896 28 Q HN 0.368 nan 8.270 nan 0.000 0.428 29 M N -0.348 118.963 119.600 -0.482 0.000 2.175 29 M HA -0.077 4.403 4.480 0.001 0.000 0.264 29 M C 2.050 178.173 176.300 -0.296 0.000 1.063 29 M CA 1.208 56.145 55.300 -0.604 0.000 1.119 29 M CB -0.507 31.305 32.600 -1.313 0.000 1.377 29 M HN 0.325 nan 8.290 nan 0.000 0.415 30 M N -0.246 119.227 119.600 -0.212 0.000 2.159 30 M HA -0.178 4.302 4.480 0.001 0.000 0.263 30 M C 2.074 178.329 176.300 -0.076 0.000 1.063 30 M CA 1.400 56.617 55.300 -0.138 0.000 1.110 30 M CB -1.118 31.251 32.600 -0.384 0.000 1.374 30 M HN 0.274 nan 8.290 nan 0.000 0.411 31 K N -0.035 120.322 120.400 -0.072 0.000 2.044 31 K HA -0.046 4.274 4.320 0.001 0.000 0.204 31 K C 2.057 178.621 176.600 -0.059 0.000 1.049 31 K CA 1.301 57.562 56.287 -0.042 0.000 0.945 31 K CB 0.166 32.643 32.500 -0.038 0.000 0.724 31 K HN 0.150 nan 8.250 nan 0.000 0.440 32 S N 0.951 116.594 115.700 -0.095 0.000 2.382 32 S HA -0.045 4.426 4.470 0.001 0.000 0.228 32 S C 1.560 176.116 174.600 -0.073 0.000 1.027 32 S CA 0.946 59.091 58.200 -0.092 0.000 0.991 32 S CB -0.073 63.051 63.200 -0.126 0.000 0.823 32 S HN 0.261 nan 8.310 nan 0.000 0.469 33 R N 1.543 122.001 120.500 -0.069 0.000 2.320 33 R HA 0.212 4.553 4.340 0.001 0.000 0.211 33 R C -0.063 176.217 176.300 -0.034 0.000 0.931 33 R CA -0.037 56.040 56.100 -0.039 0.000 1.071 33 R CB -0.747 29.557 30.300 0.006 0.000 1.025 33 R HN 0.360 nan 8.270 nan 0.000 0.495 34 N N 0.582 119.265 118.700 -0.028 0.000 2.741 34 N HA -0.182 4.558 4.740 0.001 0.000 0.250 34 N C 0.632 176.137 175.510 -0.008 0.000 1.115 34 N CA 0.628 53.671 53.050 -0.012 0.000 0.724 34 N CB -1.549 36.933 38.487 -0.008 0.000 1.090 34 N HN 0.304 nan 8.380 nan 0.000 0.558 35 L N -0.399 120.812 121.223 -0.021 0.000 2.478 35 L HA 0.010 4.350 4.340 0.001 0.000 0.223 35 L C 1.885 178.777 176.870 0.037 0.000 1.140 35 L CA 1.655 56.478 54.840 -0.028 0.000 0.842 35 L CB -0.337 41.668 42.059 -0.090 0.000 0.953 35 L HN 0.309 nan 8.230 nan 0.000 0.452 36 T N -5.020 109.578 114.554 0.073 0.000 3.174 36 T HA 0.089 4.439 4.350 0.001 0.000 0.269 36 T C 1.433 176.252 174.700 0.198 0.000 1.017 36 T CA -0.412 61.784 62.100 0.160 0.000 0.899 36 T CB 0.352 69.322 68.868 0.169 0.000 1.077 36 T HN 0.049 nan 8.240 nan 0.000 0.552 37 K N 1.521 122.003 120.400 0.138 0.000 2.002 37 K HA -0.123 4.198 4.320 0.001 0.000 0.209 37 K C 1.085 177.817 176.600 0.221 0.000 1.048 37 K CA 1.869 58.241 56.287 0.141 0.000 0.930 37 K CB -0.097 32.447 32.500 0.072 0.000 0.714 37 K HN 0.339 nan 8.250 nan 0.000 0.438 38 D N -0.070 120.410 120.400 0.133 0.000 2.277 38 D HA -0.001 4.639 4.640 0.001 0.000 0.209 38 D C 0.540 176.727 176.300 -0.189 0.000 0.970 38 D CA 0.520 54.529 54.000 0.015 0.000 0.874 38 D CB 0.474 41.264 40.800 -0.018 0.000 0.982 38 D HN 0.349 nan 8.370 nan 0.000 0.504 39 R N -1.569 118.898 120.500 -0.056 0.000 2.752 39 R HA 0.381 4.722 4.340 0.001 0.000 0.277 39 R C -1.469 174.924 176.300 0.155 0.000 1.024 39 R CA -0.770 55.233 56.100 -0.162 0.000 0.866 39 R CB 0.303 30.503 30.300 -0.167 0.000 1.278 39 R HN -0.181 nan 8.270 nan 0.000 0.473 40 c N 1.873 120.585 118.600 0.187 0.000 2.416 40 c HA 0.259 4.829 4.570 0.001 0.000 0.355 40 c C 0.511 174.706 174.090 0.173 0.000 1.211 40 c CA -0.279 56.182 56.329 0.220 0.000 1.699 40 c CB -0.569 42.031 42.510 0.151 0.000 2.310 40 c HN 0.649 nan 8.230 nan 0.000 0.539 41 K N 5.931 126.452 120.400 0.202 0.000 2.416 41 K HA 0.091 4.412 4.320 0.001 0.000 0.283 41 K C -1.216 175.522 176.600 0.229 0.000 1.037 41 K CA -0.772 55.603 56.287 0.146 0.000 0.995 41 K CB 0.899 33.444 32.500 0.075 0.000 0.938 41 K HN 0.371 nan 8.250 nan 0.000 0.475 42 P HA -0.060 nan 4.420 nan 0.000 0.220 42 P C -0.331 177.091 177.300 0.203 0.000 1.152 42 P CA 0.518 63.715 63.100 0.162 0.000 0.812 42 P CB 0.316 32.068 31.700 0.087 0.000 0.792 43 V N -0.368 119.630 119.914 0.140 0.000 2.808 43 V HA 0.525 4.646 4.120 0.001 0.000 0.308 43 V C -0.909 175.181 176.094 -0.006 0.000 1.099 43 V CA -0.633 61.722 62.300 0.091 0.000 0.920 43 V CB 1.955 33.822 31.823 0.073 0.000 1.014 43 V HN -0.001 nan 8.190 nan 0.000 0.425 44 N N 0.931 119.574 118.700 -0.095 0.000 2.431 44 N HA 0.579 5.319 4.740 0.001 0.000 0.275 44 N C -1.245 174.035 175.510 -0.383 0.000 1.091 44 N CA -0.231 52.654 53.050 -0.274 0.000 0.922 44 N CB 2.398 40.624 38.487 -0.434 0.000 1.666 44 N HN 0.668 nan 8.380 nan 0.000 0.484 45 T N 2.568 116.800 114.554 -0.536 0.000 2.823 45 T HA 0.529 4.880 4.350 0.001 0.000 0.279 45 T C -0.970 173.299 174.700 -0.718 0.000 0.998 45 T CA -0.143 61.591 62.100 -0.611 0.000 0.994 45 T CB 0.282 68.548 68.868 -1.003 0.000 0.960 45 T HN 0.249 nan 8.240 nan 0.000 0.448 46 F N 1.645 121.434 119.950 -0.267 0.000 2.443 46 F HA 0.570 5.097 4.527 -0.000 0.000 0.335 46 F C 0.002 175.581 175.800 -0.368 0.000 1.104 46 F CA -0.952 56.878 58.000 -0.283 0.000 1.013 46 F CB 1.512 40.403 39.000 -0.181 0.000 1.136 46 F HN 0.172 nan 8.300 nan 0.000 0.470 47 V N 3.463 123.288 119.914 -0.150 0.000 2.370 47 V HA 0.227 4.348 4.120 0.001 0.000 0.283 47 V C -0.111 175.881 176.094 -0.171 0.000 1.023 47 V CA -0.836 61.403 62.300 -0.102 0.000 0.857 47 V CB 1.065 32.923 31.823 0.058 0.000 0.985 47 V HN 0.639 nan 8.190 nan 0.000 0.443 48 H N 4.491 123.605 119.070 0.072 0.000 2.553 48 H HA 0.460 5.016 4.556 0.001 0.000 0.222 48 H C -0.209 175.145 175.328 0.044 0.000 1.779 48 H CA -0.110 55.965 56.048 0.045 0.000 1.241 48 H CB 0.310 30.069 29.762 -0.005 0.000 1.647 48 H HN 0.652 nan 8.280 nan 0.000 0.523 49 E N 0.583 120.859 120.200 0.125 0.000 2.446 49 E HA 0.194 4.545 4.350 0.001 0.000 0.276 49 E C -0.108 176.544 176.600 0.088 0.000 0.969 49 E CA -0.808 55.652 56.400 0.101 0.000 0.800 49 E CB 1.813 31.569 29.700 0.094 0.000 1.341 49 E HN 0.349 nan 8.360 nan 0.000 0.460 50 S N 0.086 115.830 115.700 0.074 0.000 2.579 50 S HA 0.046 4.516 4.470 0.001 0.000 0.275 50 S C 1.133 175.778 174.600 0.075 0.000 1.345 50 S CA -0.512 57.728 58.200 0.066 0.000 1.031 50 S CB 0.631 63.862 63.200 0.052 0.000 0.892 50 S HN 0.535 nan 8.310 nan 0.000 0.529 51 L N 2.510 123.778 121.223 0.075 0.000 2.083 51 L HA 0.062 4.403 4.340 0.001 0.000 0.209 51 L C 2.567 179.475 176.870 0.062 0.000 1.083 51 L CA 2.321 57.213 54.840 0.087 0.000 0.752 51 L CB -1.573 40.535 42.059 0.082 0.000 0.899 51 L HN 0.957 nan 8.230 nan 0.000 0.433 52 A N -0.885 121.963 122.820 0.046 0.000 1.933 52 A HA -0.221 4.099 4.320 0.001 0.000 0.218 52 A C 1.985 179.586 177.584 0.028 0.000 1.175 52 A CA 1.899 53.954 52.037 0.030 0.000 0.628 52 A CB -0.784 18.232 19.000 0.028 0.000 0.814 52 A HN 0.514 nan 8.150 nan 0.000 0.444 53 D N -0.579 119.845 120.400 0.040 0.000 2.178 53 D HA -0.063 4.577 4.640 0.001 0.000 0.202 53 D C 1.981 178.302 176.300 0.035 0.000 0.974 53 D CA 1.180 55.204 54.000 0.040 0.000 0.841 53 D CB -0.162 40.669 40.800 0.052 0.000 0.953 53 D HN 0.238 nan 8.370 nan 0.000 0.478 54 V N 0.528 120.473 119.914 0.053 0.000 2.407 54 V HA -0.166 3.954 4.120 0.001 0.000 0.245 54 V C 2.349 178.429 176.094 -0.023 0.000 1.041 54 V CA 1.233 63.568 62.300 0.058 0.000 1.040 54 V CB -0.385 31.532 31.823 0.158 0.000 0.671 54 V HN 0.148 nan 8.190 nan 0.000 0.455 55 Q N 0.086 119.868 119.800 -0.031 0.000 2.170 55 Q HA -0.146 4.195 4.340 0.001 0.000 0.203 55 Q C 2.304 178.241 176.000 -0.105 0.000 0.976 55 Q CA 1.614 57.360 55.803 -0.095 0.000 0.858 55 Q CB -0.378 28.327 28.738 -0.055 0.000 0.907 55 Q HN 0.664 nan 8.270 nan 0.000 0.433 56 A N 0.246 123.030 122.820 -0.061 0.000 2.121 56 A HA -0.088 4.232 4.320 0.001 0.000 0.218 56 A C 2.142 179.661 177.584 -0.108 0.000 1.154 56 A CA 0.796 52.797 52.037 -0.061 0.000 0.679 56 A CB -0.310 18.681 19.000 -0.014 0.000 0.795 56 A HN 0.209 nan 8.150 nan 0.000 0.458 57 V N -1.090 118.749 119.914 -0.125 0.000 2.759 57 V HA -0.267 3.854 4.120 0.001 0.000 0.256 57 V C 2.203 178.136 176.094 -0.269 0.000 1.080 57 V CA 1.608 63.812 62.300 -0.162 0.000 1.101 57 V CB -1.127 30.630 31.823 -0.111 0.000 0.698 57 V HN 0.706 nan 8.190 nan 0.000 0.477 58 c N 0.879 119.259 118.600 -0.366 0.000 2.460 58 c HA -0.024 4.547 4.570 0.001 0.000 0.291 58 c C 2.316 175.979 174.090 -0.711 0.000 1.493 58 c CA 1.138 57.059 56.329 -0.679 0.000 1.748 58 c CB -1.653 40.545 42.510 -0.520 0.000 1.656 58 c HN 0.736 nan 8.230 nan 0.000 0.576 59 S N -1.817 113.651 115.700 -0.386 0.000 2.846 59 S HA 0.254 4.724 4.470 0.001 0.000 0.249 59 S C 0.143 174.676 174.600 -0.112 0.000 1.028 59 S CA -0.461 57.615 58.200 -0.206 0.000 1.043 59 S CB 0.048 63.198 63.200 -0.084 0.000 0.990 59 S HN 0.683 nan 8.310 nan 0.000 0.564 60 Q N 1.112 120.797 119.800 -0.191 0.000 2.997 60 Q HA 0.449 4.790 4.340 0.001 0.000 0.195 60 Q C -0.585 175.316 176.000 -0.164 0.000 1.138 60 Q CA -0.930 54.650 55.803 -0.372 0.000 0.552 60 Q CB 0.130 28.372 28.738 -0.826 0.000 4.881 60 Q HN 0.191 nan 8.270 nan 0.000 0.330 61 K N 2.229 122.445 120.400 -0.307 0.000 2.363 61 K HA 0.015 4.336 4.320 0.001 0.000 0.289 61 K C -0.472 176.147 176.600 0.030 0.000 1.063 61 K CA 0.181 56.461 56.287 -0.012 0.000 0.967 61 K CB -0.102 32.395 32.500 -0.004 0.000 0.987 61 K HN 0.389 nan 8.250 nan 0.000 0.473 62 N N 3.618 122.333 118.700 0.024 0.000 2.513 62 N HA 0.206 4.946 4.740 0.001 0.000 0.268 62 N C -0.983 174.391 175.510 -0.226 0.000 1.180 62 N CA -0.023 52.860 53.050 -0.278 0.000 0.948 62 N CB 0.639 39.016 38.487 -0.182 0.000 1.083 62 N HN 0.385 nan 8.380 nan 0.000 0.455 63 V N -0.312 119.417 119.914 -0.307 0.000 3.120 63 V HA 0.722 4.843 4.120 0.001 0.000 0.303 63 V C -0.409 175.573 176.094 -0.186 0.000 1.238 63 V CA -1.222 60.966 62.300 -0.186 0.000 1.008 63 V CB 0.913 32.651 31.823 -0.141 0.000 1.064 63 V HN 0.749 nan 8.190 nan 0.000 0.434 64 A N 1.862 124.609 122.820 -0.122 0.000 2.425 64 A HA 0.602 4.922 4.320 0.001 0.000 0.249 64 A C 0.585 178.116 177.584 -0.088 0.000 1.084 64 A CA 0.014 51.990 52.037 -0.102 0.000 0.781 64 A CB -0.059 18.900 19.000 -0.069 0.000 1.019 64 A HN 1.338 nan 8.150 nan 0.000 0.490 65 c N 1.429 119.984 118.600 -0.074 0.000 2.705 65 c HA 0.149 4.719 4.570 0.001 0.000 0.365 65 c C 2.132 176.210 174.090 -0.021 0.000 1.353 65 c CA -0.453 55.853 56.329 -0.038 0.000 2.339 65 c CB -0.012 42.489 42.510 -0.015 0.000 2.576 65 c HN 1.034 nan 8.230 nan 0.000 0.716 66 K N 1.552 121.956 120.400 0.006 0.000 2.103 66 K HA -0.165 4.156 4.320 0.001 0.000 0.207 66 K C 1.550 178.150 176.600 -0.001 0.000 1.048 66 K CA 1.897 58.189 56.287 0.007 0.000 0.930 66 K CB -0.237 32.282 32.500 0.031 0.000 0.716 66 K HN 0.761 nan 8.250 nan 0.000 0.444 67 N N -0.277 118.419 118.700 -0.007 0.000 2.461 67 N HA -0.033 4.707 4.740 0.001 0.000 0.188 67 N C 0.992 176.485 175.510 -0.028 0.000 1.134 67 N CA 1.174 54.212 53.050 -0.021 0.000 0.878 67 N CB 0.617 39.078 38.487 -0.042 0.000 0.972 67 N HN 0.309 nan 8.380 nan 0.000 0.456 68 G N -0.590 108.192 108.800 -0.030 0.000 2.254 68 G HA2 -0.278 3.682 3.960 0.001 0.000 0.225 68 G HA3 -0.278 3.682 3.960 0.001 0.000 0.225 68 G C -0.164 174.712 174.900 -0.041 0.000 1.003 68 G CA 0.022 45.102 45.100 -0.033 0.000 0.622 68 G HN 0.490 nan 8.290 nan 0.000 0.507 69 Q N 0.703 120.476 119.800 -0.046 0.000 2.428 69 Q HA 0.395 4.736 4.340 0.001 0.000 0.276 69 Q C 1.445 177.408 176.000 -0.061 0.000 1.059 69 Q CA 1.023 56.798 55.803 -0.048 0.000 0.923 69 Q CB 0.455 29.162 28.738 -0.053 0.000 1.283 69 Q HN 0.508 nan 8.270 nan 0.000 0.447 70 T N -2.467 112.052 114.554 -0.058 0.000 3.186 70 T HA 0.034 4.385 4.350 0.001 0.000 0.257 70 T C 0.478 175.106 174.700 -0.120 0.000 1.029 70 T CA -0.354 61.691 62.100 -0.090 0.000 0.916 70 T CB -0.124 68.704 68.868 -0.066 0.000 1.041 70 T HN 0.599 nan 8.240 nan 0.000 0.562 71 N N 0.436 119.091 118.700 -0.075 0.000 2.378 71 N HA 0.142 4.882 4.740 0.001 0.000 0.243 71 N C -0.445 174.997 175.510 -0.115 0.000 1.137 71 N CA -0.489 52.555 53.050 -0.010 0.000 0.862 71 N CB -0.800 37.765 38.487 0.129 0.000 1.116 71 N HN 0.275 nan 8.380 nan 0.000 0.499 72 c N 0.581 118.991 118.600 -0.317 0.000 2.364 72 c HA 0.591 5.161 4.570 0.001 0.000 0.356 72 c C -0.719 172.987 174.090 -0.640 0.000 1.201 72 c CA -0.291 55.867 56.329 -0.285 0.000 2.227 72 c CB -0.253 42.158 42.510 -0.166 0.000 2.387 72 c HN 0.446 nan 8.230 nan 0.000 0.546 73 Y N 0.810 121.040 120.300 -0.116 0.000 2.504 73 Y HA 0.442 4.993 4.550 0.001 0.000 0.344 73 Y C -0.092 175.709 175.900 -0.164 0.000 1.023 73 Y CA -0.489 57.532 58.100 -0.132 0.000 1.020 73 Y CB 1.187 39.563 38.460 -0.140 0.000 1.282 73 Y HN 0.580 nan 8.280 nan 0.000 0.454 74 Q N 2.256 122.030 119.800 -0.043 0.000 2.293 74 Q HA 0.474 4.814 4.340 0.001 0.000 0.261 74 Q C -0.576 175.361 176.000 -0.106 0.000 0.960 74 Q CA -0.816 54.940 55.803 -0.078 0.000 0.882 74 Q CB 1.318 30.002 28.738 -0.090 0.000 1.275 74 Q HN 0.826 nan 8.270 nan 0.000 0.445 75 S N 3.134 118.813 115.700 -0.035 0.000 2.560 75 S HA 0.033 4.504 4.470 0.001 0.000 0.284 75 S C 0.463 175.126 174.600 0.105 0.000 1.327 75 S CA -0.320 57.869 58.200 -0.018 0.000 1.055 75 S CB 0.349 63.587 63.200 0.064 0.000 0.868 75 S HN 0.650 nan 8.310 nan 0.000 0.506 76 Y N 2.220 122.606 120.300 0.143 0.000 2.242 76 Y HA 0.019 4.569 4.550 0.001 0.000 0.291 76 Y C 1.858 177.907 175.900 0.248 0.000 1.137 76 Y CA 0.793 58.979 58.100 0.144 0.000 1.181 76 Y CB -0.805 37.707 38.460 0.087 0.000 0.989 76 Y HN 0.857 nan 8.280 nan 0.000 0.527 77 S N -0.783 115.119 115.700 0.337 0.000 2.690 77 S HA 0.476 4.946 4.470 0.001 0.000 0.291 77 S C 0.170 174.736 174.600 -0.056 0.000 1.138 77 S CA -0.565 57.733 58.200 0.162 0.000 1.013 77 S CB 1.660 64.925 63.200 0.108 0.000 1.053 77 S HN 0.253 nan 8.310 nan 0.000 0.539 78 T N -0.372 114.015 114.554 -0.278 0.000 2.868 78 T HA 0.595 4.945 4.350 0.001 0.000 0.292 78 T C -0.111 174.517 174.700 -0.120 0.000 1.028 78 T CA -0.611 61.256 62.100 -0.388 0.000 1.059 78 T CB -0.012 68.633 68.868 -0.372 0.000 0.991 78 T HN 0.682 nan 8.240 nan 0.000 0.531 79 M N 1.387 120.949 119.600 -0.064 0.000 2.619 79 M HA 0.384 4.865 4.480 0.001 0.000 0.297 79 M C -0.065 176.260 176.300 0.041 0.000 1.229 79 M CA -0.947 54.363 55.300 0.017 0.000 0.860 79 M CB 2.656 35.293 32.600 0.061 0.000 1.741 79 M HN 0.748 nan 8.290 nan 0.000 0.462 80 S N 2.738 118.481 115.700 0.072 0.000 2.455 80 S HA 0.600 5.071 4.470 0.001 0.000 0.278 80 S C -0.718 174.001 174.600 0.197 0.000 1.216 80 S CA -0.623 57.638 58.200 0.102 0.000 1.055 80 S CB -0.405 62.849 63.200 0.089 0.000 0.939 80 S HN 0.519 nan 8.310 nan 0.000 0.494 81 I N 1.937 122.609 120.570 0.170 0.000 2.934 81 I HA 0.696 4.866 4.170 0.001 0.000 0.306 81 I C -0.761 175.456 176.117 0.168 0.000 1.110 81 I CA -0.767 60.631 61.300 0.163 0.000 1.019 81 I CB 2.526 40.581 38.000 0.093 0.000 1.227 81 I HN 0.309 nan 8.210 nan 0.000 0.434 82 T N 2.221 116.868 114.554 0.156 0.000 2.815 82 T HA 0.267 4.617 4.350 0.001 0.000 0.289 82 T C -1.012 173.766 174.700 0.130 0.000 1.000 82 T CA -0.300 61.894 62.100 0.157 0.000 0.958 82 T CB 0.861 69.846 68.868 0.195 0.000 0.944 82 T HN 0.667 nan 8.240 nan 0.000 0.442 83 D N 2.476 122.930 120.400 0.090 0.000 2.280 83 D HA 0.278 4.919 4.640 0.001 0.000 0.243 83 D C -0.663 175.700 176.300 0.106 0.000 1.129 83 D CA -0.361 53.673 54.000 0.056 0.000 0.848 83 D CB 0.880 41.711 40.800 0.052 0.000 1.107 83 D HN 0.476 nan 8.370 nan 0.000 0.471 84 c N 4.781 123.436 118.600 0.092 0.000 2.298 84 c HA 0.536 5.107 4.570 0.001 0.000 0.323 84 c C 0.281 174.495 174.090 0.205 0.000 1.284 84 c CA -0.753 55.661 56.329 0.143 0.000 1.577 84 c CB 0.135 42.656 42.510 0.020 0.000 2.249 84 c HN 0.543 nan 8.230 nan 0.000 0.497 85 R N 1.500 122.176 120.500 0.293 0.000 2.561 85 R HA 0.353 4.694 4.340 0.001 0.000 0.297 85 R C -0.423 176.013 176.300 0.227 0.000 0.969 85 R CA -0.491 55.760 56.100 0.252 0.000 0.879 85 R CB 1.649 32.028 30.300 0.131 0.000 1.178 85 R HN 0.784 nan 8.270 nan 0.000 0.445 86 E N 1.731 121.984 120.200 0.089 0.000 2.452 86 E HA -0.025 4.326 4.350 0.001 0.000 0.261 86 E C -0.259 176.261 176.600 -0.134 0.000 0.987 86 E CA 0.234 56.478 56.400 -0.259 0.000 0.926 86 E CB 0.738 30.311 29.700 -0.211 0.000 0.934 86 E HN 0.564 nan 8.360 nan 0.000 0.452 87 T N 0.511 114.960 114.554 -0.174 0.000 2.912 87 T HA 0.376 4.726 4.350 0.001 0.000 0.280 87 T C 1.285 175.940 174.700 -0.075 0.000 0.989 87 T CA -0.362 61.689 62.100 -0.081 0.000 0.995 87 T CB 1.581 70.413 68.868 -0.061 0.000 1.077 87 T HN 0.459 nan 8.240 nan 0.000 0.531 88 G N 0.106 108.881 108.800 -0.042 0.000 2.479 88 G HA2 -0.111 3.850 3.960 0.001 0.000 0.220 88 G HA3 -0.111 3.850 3.960 0.001 0.000 0.220 88 G C 1.394 176.273 174.900 -0.036 0.000 1.115 88 G CA 0.552 45.634 45.100 -0.031 0.000 0.757 88 G HN 0.680 nan 8.290 nan 0.000 0.560 89 S N -0.321 115.353 115.700 -0.043 0.000 2.575 89 S HA 0.229 4.699 4.470 0.001 0.000 0.215 89 S C 1.179 175.745 174.600 -0.056 0.000 0.966 89 S CA -0.262 57.914 58.200 -0.040 0.000 0.911 89 S CB 0.148 63.329 63.200 -0.032 0.000 0.780 89 S HN 0.295 nan 8.310 nan 0.000 0.514 90 S N 2.651 118.298 115.700 -0.087 0.000 2.525 90 S HA 0.184 4.654 4.470 0.001 0.000 0.285 90 S C -0.244 174.323 174.600 -0.055 0.000 1.283 90 S CA 0.067 58.198 58.200 -0.115 0.000 1.072 90 S CB 0.134 63.208 63.200 -0.210 0.000 0.867 90 S HN 0.338 nan 8.310 nan 0.000 0.492 91 K N 4.846 125.227 120.400 -0.031 0.000 2.687 91 K HA 0.109 4.430 4.320 0.001 0.000 0.249 91 K C -1.373 175.252 176.600 0.042 0.000 0.994 91 K CA -0.658 55.638 56.287 0.015 0.000 0.913 91 K CB 0.754 33.255 32.500 0.002 0.000 1.202 91 K HN 0.750 nan 8.250 nan 0.000 0.460 92 Y N 5.810 126.097 120.300 -0.021 0.000 2.904 92 Y HA -0.048 4.501 4.550 -0.001 0.000 0.336 92 Y C -1.358 174.539 175.900 -0.005 0.000 1.263 92 Y CA -0.216 57.880 58.100 -0.007 0.000 1.547 92 Y CB 0.841 39.300 38.460 -0.001 0.000 1.272 92 Y HN 0.527 nan 8.280 nan 0.000 0.596 93 P HA 0.046 nan 4.420 nan 0.000 0.255 93 P C -0.959 176.090 177.300 -0.418 0.000 1.248 93 P CA 0.520 62.960 63.100 -1.100 0.000 0.807 93 P CB 0.063 31.215 31.700 -0.912 0.000 1.150 94 N N 0.157 118.730 118.700 -0.212 0.000 3.188 94 N HA 0.136 4.877 4.740 0.001 0.000 0.279 94 N C -0.392 175.079 175.510 -0.065 0.000 1.213 94 N CA -0.411 52.575 53.050 -0.107 0.000 1.138 94 N CB -0.292 38.149 38.487 -0.076 0.000 1.417 94 N HN 0.077 nan 8.380 nan 0.000 0.526 95 c N 1.640 120.221 118.600 -0.032 0.000 2.653 95 c HA 0.500 5.071 4.570 0.001 0.000 0.421 95 c C 1.022 175.062 174.090 -0.084 0.000 1.334 95 c CA -0.670 55.642 56.329 -0.028 0.000 1.885 95 c CB -1.127 41.477 42.510 0.156 0.000 2.645 95 c HN 0.562 nan 8.230 nan 0.000 0.601 96 A N 3.295 125.923 122.820 -0.320 0.000 2.371 96 A HA 0.850 5.170 4.320 0.001 0.000 0.311 96 A C -1.373 175.888 177.584 -0.538 0.000 1.068 96 A CA -0.373 51.521 52.037 -0.238 0.000 0.744 96 A CB 0.756 19.681 19.000 -0.125 0.000 1.239 96 A HN 0.805 nan 8.150 nan 0.000 0.435 97 Y N 0.317 120.634 120.300 0.029 0.000 2.545 97 Y HA 0.554 5.104 4.550 -0.000 0.000 0.348 97 Y C 0.174 176.102 175.900 0.047 0.000 1.002 97 Y CA -0.721 57.404 58.100 0.043 0.000 1.039 97 Y CB 2.256 40.752 38.460 0.059 0.000 1.271 97 Y HN 0.700 nan 8.280 nan 0.000 0.467 98 K N 1.064 121.582 120.400 0.197 0.000 2.183 98 K HA 0.447 4.768 4.320 0.001 0.000 0.274 98 K C -0.996 175.704 176.600 0.167 0.000 1.009 98 K CA -0.306 56.064 56.287 0.138 0.000 0.888 98 K CB 0.782 33.338 32.500 0.093 0.000 1.078 98 K HN 0.698 nan 8.250 nan 0.000 0.459 99 T N 3.234 117.875 114.554 0.145 0.000 2.743 99 T HA 0.214 4.565 4.350 0.001 0.000 0.293 99 T C -0.774 173.982 174.700 0.092 0.000 0.945 99 T CA -0.266 61.922 62.100 0.146 0.000 1.030 99 T CB 1.163 70.124 68.868 0.155 0.000 0.912 99 T HN 0.526 nan 8.240 nan 0.000 0.483 100 T N 3.854 118.459 114.554 0.086 0.000 2.847 100 T HA 0.376 4.726 4.350 0.001 0.000 0.291 100 T C -0.453 174.268 174.700 0.035 0.000 0.998 100 T CA -0.722 61.410 62.100 0.053 0.000 0.967 100 T CB 1.572 70.475 68.868 0.057 0.000 0.954 100 T HN 0.461 nan 8.240 nan 0.000 0.441 101 Q N 2.553 122.354 119.800 0.002 0.000 2.257 101 Q HA 0.755 5.096 4.340 0.001 0.000 0.255 101 Q C -0.987 175.011 176.000 -0.004 0.000 0.920 101 Q CA -0.360 55.429 55.803 -0.023 0.000 0.927 101 Q CB 1.020 29.709 28.738 -0.082 0.000 1.229 101 Q HN 0.877 nan 8.270 nan 0.000 0.433 102 A N 3.994 126.821 122.820 0.013 0.000 2.581 102 A HA 0.623 4.943 4.320 0.001 0.000 0.290 102 A C -1.466 176.130 177.584 0.021 0.000 1.119 102 A CA -0.891 51.156 52.037 0.018 0.000 0.670 102 A CB 1.520 20.541 19.000 0.033 0.000 1.280 102 A HN 0.787 nan 8.150 nan 0.000 0.425 103 N N 1.117 119.823 118.700 0.010 0.000 2.524 103 N HA 0.393 5.134 4.740 0.001 0.000 0.261 103 N C -1.357 174.138 175.510 -0.025 0.000 0.998 103 N CA -0.265 52.781 53.050 -0.007 0.000 0.915 103 N CB 1.174 39.647 38.487 -0.024 0.000 1.187 103 N HN 0.507 nan 8.380 nan 0.000 0.507 104 K N 0.991 121.378 120.400 -0.021 0.000 2.495 104 K HA 0.381 4.702 4.320 0.001 0.000 0.268 104 K C -0.722 175.837 176.600 -0.069 0.000 1.008 104 K CA -0.765 55.510 56.287 -0.020 0.000 0.882 104 K CB 2.078 34.625 32.500 0.079 0.000 1.443 104 K HN 0.421 nan 8.250 nan 0.000 0.447 105 H N 1.256 120.358 119.070 0.053 0.000 2.629 105 H HA 0.268 4.824 4.556 0.001 0.000 0.357 105 H C 0.210 175.551 175.328 0.022 0.000 1.121 105 H CA -0.035 56.035 56.048 0.037 0.000 1.406 105 H CB 0.929 30.703 29.762 0.021 0.000 1.456 105 H HN 0.483 nan 8.280 nan 0.000 0.579 106 I N -0.237 120.399 120.570 0.110 0.000 2.648 106 I HA 0.506 4.676 4.170 0.001 0.000 0.304 106 I C -0.568 175.447 176.117 -0.170 0.000 1.009 106 I CA -0.926 60.353 61.300 -0.035 0.000 1.114 106 I CB 1.739 39.764 38.000 0.041 0.000 1.293 106 I HN 0.312 nan 8.210 nan 0.000 0.449 107 I N 5.903 126.240 120.570 -0.389 0.000 2.418 107 I HA 0.509 4.680 4.170 0.001 0.000 0.287 107 I C -0.350 175.474 176.117 -0.488 0.000 1.008 107 I CA -0.906 60.197 61.300 -0.327 0.000 1.104 107 I CB 1.842 39.697 38.000 -0.242 0.000 1.264 107 I HN 0.576 nan 8.210 nan 0.000 0.438 108 V N 2.687 122.423 119.914 -0.296 0.000 3.074 108 V HA 0.947 5.068 4.120 0.001 0.000 0.314 108 V C -0.182 175.855 176.094 -0.095 0.000 1.117 108 V CA -0.770 61.367 62.300 -0.272 0.000 1.014 108 V CB 1.797 33.467 31.823 -0.255 0.000 1.057 108 V HN 0.731 nan 8.190 nan 0.000 0.438 109 A N 1.051 123.859 122.820 -0.020 0.000 2.305 109 A HA 0.807 5.128 4.320 0.001 0.000 0.322 109 A C -0.231 177.296 177.584 -0.094 0.000 1.187 109 A CA -0.376 51.687 52.037 0.043 0.000 0.825 109 A CB 0.717 19.816 19.000 0.165 0.000 1.164 109 A HN 1.166 nan 8.150 nan 0.000 0.498 110 c N 1.204 119.713 118.600 -0.152 0.000 2.561 110 c HA 0.864 5.435 4.570 0.001 0.000 0.319 110 c C 0.072 173.889 174.090 -0.455 0.000 1.198 110 c CA -0.471 55.552 56.329 -0.510 0.000 1.665 110 c CB 0.953 42.814 42.510 -1.082 0.000 2.258 110 c HN 0.972 nan 8.230 nan 0.000 0.493 111 E N 0.026 119.996 120.200 -0.384 0.000 2.430 111 E HA 0.599 4.950 4.350 0.001 0.000 0.279 111 E C -0.124 176.508 176.600 0.054 0.000 1.003 111 E CA -0.211 56.172 56.400 -0.027 0.000 0.801 111 E CB 2.185 31.889 29.700 0.007 0.000 1.313 111 E HN 1.283 nan 8.360 nan 0.000 0.459 112 G N 1.738 110.645 108.800 0.178 0.000 2.681 112 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 112 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 112 G C -0.819 174.180 174.900 0.165 0.000 1.353 112 G CA -0.179 45.002 45.100 0.134 0.000 0.872 112 G HN 0.584 nan 8.290 nan 0.000 0.557 113 N N 0.870 119.623 118.700 0.088 0.000 2.558 113 N HA 0.464 5.205 4.740 0.001 0.000 0.285 113 N C -2.330 173.205 175.510 0.042 0.000 1.112 113 N CA -0.969 52.120 53.050 0.065 0.000 0.857 113 N CB 1.396 39.904 38.487 0.035 0.000 1.376 113 N HN 0.592 nan 8.380 nan 0.000 0.526 114 P HA 0.056 nan 4.420 nan 0.000 0.269 114 P C -0.957 176.401 177.300 0.097 0.000 1.215 114 P CA 0.038 63.170 63.100 0.054 0.000 0.780 114 P CB 0.382 32.099 31.700 0.029 0.000 0.898 115 Y N 2.604 122.868 120.300 -0.060 0.000 2.585 115 Y HA 0.340 4.891 4.550 0.001 0.000 0.354 115 Y C 0.247 176.079 175.900 -0.114 0.000 1.024 115 Y CA -0.467 57.583 58.100 -0.082 0.000 1.321 115 Y CB -0.295 38.104 38.460 -0.102 0.000 1.151 115 Y HN 0.210 nan 8.280 nan 0.000 0.525 116 V N 4.092 123.857 119.914 -0.247 0.000 3.141 116 V HA 0.770 4.890 4.120 0.001 0.000 0.312 116 V C -2.942 172.900 176.094 -0.421 0.000 1.157 116 V CA -3.343 58.783 62.300 -0.290 0.000 1.041 116 V CB 2.033 33.760 31.823 -0.160 0.000 1.071 116 V HN 0.433 nan 8.190 nan 0.000 0.441 117 P HA 0.354 nan 4.420 nan 0.000 0.276 117 P C 0.316 177.222 177.300 -0.657 0.000 1.230 117 P CA 0.184 62.831 63.100 -0.753 0.000 0.776 117 P CB 1.136 32.041 31.700 -1.325 0.000 0.888 118 V N -0.704 119.004 119.914 -0.343 0.000 3.382 118 V HA 0.407 4.527 4.120 0.001 0.000 0.296 118 V C -0.202 176.056 176.094 0.275 0.000 1.529 118 V CA 0.128 62.426 62.300 -0.003 0.000 1.048 118 V CB -0.853 30.976 31.823 0.009 0.000 0.878 118 V HN 0.623 nan 8.190 nan 0.000 0.442 119 H N -0.254 118.892 119.070 0.127 0.000 3.086 119 H HA 0.565 5.121 4.556 0.000 0.000 0.353 119 H C -2.129 173.335 175.328 0.226 0.000 1.134 119 H CA -0.807 55.388 56.048 0.244 0.000 1.248 119 H CB 1.778 31.594 29.762 0.091 0.000 1.878 119 H HN 0.132 nan 8.280 nan 0.000 0.527 120 F N 4.587 124.185 119.950 -0.587 0.000 2.391 120 F HA 0.234 4.762 4.527 0.001 0.000 0.359 120 F C 0.483 175.732 175.800 -0.918 0.000 1.122 120 F CA -0.127 57.465 58.000 -0.681 0.000 1.120 120 F CB 0.997 39.344 39.000 -1.089 0.000 1.142 120 F HN 0.802 nan 8.300 nan 0.000 0.483 121 D N 3.481 123.334 120.400 -0.912 0.000 2.269 121 D HA 0.387 5.028 4.640 0.001 0.000 0.220 121 D C -0.266 175.894 176.300 -0.233 0.000 0.962 121 D CA 1.135 54.887 54.000 -0.414 0.000 0.884 121 D CB 0.475 41.182 40.800 -0.156 0.000 1.023 121 D HN 0.596 nan 8.370 nan 0.000 0.484 122 A N -1.117 121.437 122.820 -0.443 0.000 2.522 122 A HA 0.542 4.862 4.320 0.001 0.000 0.291 122 A C -1.433 176.087 177.584 -0.106 0.000 1.039 122 A CA -0.340 51.641 52.037 -0.095 0.000 0.643 122 A CB 0.677 19.647 19.000 -0.050 0.000 1.310 122 A HN 0.139 nan 8.150 nan 0.000 0.436 123 S N -0.102 115.678 115.700 0.133 0.000 2.478 123 S HA 0.826 5.297 4.470 0.001 0.000 0.312 123 S C -0.076 174.586 174.600 0.104 0.000 1.094 123 S CA 0.056 58.352 58.200 0.160 0.000 1.081 123 S CB 0.770 64.117 63.200 0.245 0.000 1.007 123 S HN 2.256 nan 8.310 nan 0.000 0.475 124 V N 0.000 119.981 119.914 0.112 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.363 62.300 0.106 0.000 1.235 124 V CB 0.000 31.852 31.823 0.049 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556