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 2w3x_1_D DATA FIRST_RESID 5 DATA SEQUENCE RYYEYRHVVG FEETNLVGNV YYVNYLRWQG RCREMFLYEH APEILDELRA DATA SEQUENCE DLKLFTLKAE CEFFAELAPF DRLAVRMRLV ELTQTQMELG FDYLRLGGDD DATA SEQUENCE LLVARGRQRI ACMRGPNGRT EPVRVPAGLV RAFAPFRS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.471 176.300 0.285 0.000 0.893 5 R CA 0.000 56.178 56.100 0.130 0.000 0.921 5 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 6 Y N -0.861 119.599 120.300 0.267 0.000 2.625 6 Y HA 0.795 5.345 4.550 0.000 0.000 0.338 6 Y C -1.325 174.471 175.900 -0.174 0.000 1.123 6 Y CA -1.688 56.449 58.100 0.061 0.000 1.046 6 Y CB 0.929 39.380 38.460 -0.015 0.000 1.299 6 Y HN 0.432 nan 8.280 nan 0.000 0.464 7 Y N 1.711 121.751 120.300 -0.434 0.000 2.330 7 Y HA 0.484 5.034 4.550 0.000 0.000 0.336 7 Y C -0.514 175.425 175.900 0.065 0.000 1.036 7 Y CA -0.847 56.971 58.100 -0.470 0.000 1.125 7 Y CB 1.392 39.455 38.460 -0.661 0.000 1.194 7 Y HN 0.849 nan 8.280 nan 0.000 0.469 8 E N 5.709 125.556 120.200 -0.588 0.000 2.166 8 E HA 0.212 4.562 4.350 0.000 0.000 0.275 8 E C -2.116 174.240 176.600 -0.406 0.000 0.941 8 E CA -0.955 55.271 56.400 -0.290 0.000 0.784 8 E CB 1.020 30.714 29.700 -0.010 0.000 1.115 8 E HN 0.671 nan 8.360 nan 0.000 0.399 9 Y N 4.537 124.704 120.300 -0.222 0.000 2.328 9 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 9 Y C -1.139 174.702 175.900 -0.099 0.000 0.960 9 Y CA -0.857 57.184 58.100 -0.098 0.000 1.134 9 Y CB 0.874 39.368 38.460 0.057 0.000 1.166 9 Y HN 0.450 nan 8.280 nan 0.000 0.464 10 R N 4.349 124.417 120.500 -0.721 0.000 2.407 10 R HA 0.385 4.726 4.340 0.000 0.000 0.303 10 R C -1.540 174.263 176.300 -0.829 0.000 0.981 10 R CA -0.970 54.737 56.100 -0.655 0.000 0.905 10 R CB 1.264 31.368 30.300 -0.328 0.000 1.099 10 R HN 0.818 nan 8.270 nan 0.000 0.459 11 H N 0.646 119.241 119.070 -0.792 0.000 2.974 11 H HA 0.347 4.903 4.556 0.000 0.000 0.366 11 H C -1.601 173.446 175.328 -0.468 0.000 1.155 11 H CA -0.547 55.112 56.048 -0.649 0.000 1.186 11 H CB 1.529 30.802 29.762 -0.816 0.000 1.799 11 H HN 0.242 nan 8.280 nan 0.000 0.541 12 V N 5.493 124.827 119.914 -0.967 0.000 2.370 12 V HA 0.210 4.330 4.120 0.000 0.000 0.283 12 V C -0.080 175.408 176.094 -1.010 0.000 1.023 12 V CA -0.871 60.995 62.300 -0.722 0.000 0.857 12 V CB 1.380 32.957 31.823 -0.411 0.000 0.985 12 V HN 0.657 nan 8.190 nan 0.000 0.443 13 V N 5.318 124.837 119.914 -0.659 0.000 2.493 13 V HA 0.307 4.427 4.120 0.000 0.000 0.292 13 V C 1.125 176.775 176.094 -0.740 0.000 1.016 13 V CA 0.651 62.700 62.300 -0.419 0.000 1.097 13 V CB 0.505 32.226 31.823 -0.170 0.000 0.947 13 V HN 0.978 nan 8.190 nan 0.000 0.479 14 G N 2.787 111.285 108.800 -0.502 0.000 2.521 14 G HA2 0.485 4.445 3.960 0.000 0.000 0.323 14 G HA3 0.485 4.445 3.960 0.000 0.000 0.323 14 G C 0.306 174.979 174.900 -0.378 0.000 1.211 14 G CA -0.619 44.064 45.100 -0.695 0.000 0.979 14 G HN 0.555 nan 8.290 nan 0.000 0.490 15 F N -0.797 119.073 119.950 -0.134 0.000 2.216 15 F HA -0.057 4.470 4.527 0.000 0.000 0.300 15 F C 2.623 178.435 175.800 0.020 0.000 1.085 15 F CA 1.522 59.537 58.000 0.025 0.000 1.326 15 F CB 0.335 39.407 39.000 0.120 0.000 1.027 15 F HN 0.619 nan 8.300 nan 0.000 0.497 16 E N 0.955 121.272 120.200 0.195 0.000 2.268 16 E HA -0.199 4.151 4.350 0.000 0.000 0.195 16 E C 1.342 177.989 176.600 0.078 0.000 0.995 16 E CA 1.159 57.627 56.400 0.113 0.000 0.836 16 E CB -0.146 29.604 29.700 0.085 0.000 0.763 16 E HN 0.504 nan 8.360 nan 0.000 0.491 17 E N 0.665 120.924 120.200 0.098 0.000 2.479 17 E HA 0.003 4.353 4.350 0.000 0.000 0.193 17 E C 0.271 176.939 176.600 0.113 0.000 1.049 17 E CA 0.498 56.957 56.400 0.097 0.000 0.870 17 E CB 0.467 30.271 29.700 0.173 0.000 0.944 17 E HN 0.294 nan 8.360 nan 0.000 0.492 18 T N 0.365 114.994 114.554 0.125 0.000 2.899 18 T HA 0.244 4.595 4.350 0.000 0.000 0.284 18 T C 0.158 174.919 174.700 0.103 0.000 1.004 18 T CA -1.034 61.151 62.100 0.141 0.000 1.043 18 T CB 1.251 70.232 68.868 0.188 0.000 1.013 18 T HN -0.015 nan 8.240 nan 0.000 0.518 19 N N 1.244 120.016 118.700 0.119 0.000 2.671 19 N HA 0.329 5.069 4.740 0.000 0.000 0.303 19 N C 1.024 176.570 175.510 0.060 0.000 1.277 19 N CA -1.290 51.811 53.050 0.085 0.000 0.933 19 N CB 0.062 38.659 38.487 0.183 0.000 1.190 19 N HN 0.513 nan 8.380 nan 0.000 0.600 20 L N -0.379 120.866 121.223 0.037 0.000 2.127 20 L HA -0.108 4.232 4.340 0.000 0.000 0.211 20 L C 1.720 178.616 176.870 0.043 0.000 1.089 20 L CA 0.882 55.739 54.840 0.027 0.000 0.757 20 L CB -0.308 41.761 42.059 0.015 0.000 0.899 20 L HN 0.396 nan 8.230 nan 0.000 0.434 21 V N -0.499 119.449 119.914 0.057 0.000 2.970 21 V HA 0.015 4.136 4.120 0.000 0.000 0.260 21 V C 1.707 177.842 176.094 0.069 0.000 1.100 21 V CA 1.284 63.618 62.300 0.057 0.000 1.122 21 V CB -0.488 31.368 31.823 0.055 0.000 0.721 21 V HN 0.725 nan 8.190 nan 0.000 0.483 22 G N 0.093 108.945 108.800 0.087 0.000 2.176 22 G HA2 -0.214 3.747 3.960 0.000 0.000 0.232 22 G HA3 -0.214 3.747 3.960 0.000 0.000 0.232 22 G C 0.100 175.075 174.900 0.124 0.000 0.986 22 G CA 0.181 45.347 45.100 0.109 0.000 0.643 22 G HN 0.487 nan 8.290 nan 0.000 0.522 23 N N -0.761 118.011 118.700 0.120 0.000 2.681 23 N HA 0.586 5.326 4.740 0.000 0.000 0.311 23 N C 0.030 175.636 175.510 0.160 0.000 1.303 23 N CA -0.279 52.852 53.050 0.134 0.000 0.926 23 N CB 0.744 39.298 38.487 0.112 0.000 1.136 23 N HN 0.061 nan 8.380 nan 0.000 0.592 24 V N 1.177 121.208 119.914 0.195 0.000 2.383 24 V HA 0.108 4.229 4.120 0.000 0.000 0.275 24 V C -0.382 175.833 176.094 0.202 0.000 1.036 24 V CA -0.625 61.802 62.300 0.213 0.000 0.889 24 V CB 0.191 32.175 31.823 0.268 0.000 0.985 24 V HN 0.475 nan 8.190 nan 0.000 0.459 25 Y N 5.875 126.178 120.300 0.005 0.000 2.729 25 Y HA -0.052 4.499 4.550 0.001 0.000 0.331 25 Y C 1.453 177.279 175.900 -0.123 0.000 1.208 25 Y CA -0.070 57.988 58.100 -0.070 0.000 1.521 25 Y CB 0.339 38.718 38.460 -0.135 0.000 1.233 25 Y HN 0.823 nan 8.280 nan 0.000 0.539 26 Y N 3.366 123.334 120.300 -0.553 0.000 2.173 26 Y HA -0.306 4.244 4.550 0.001 0.000 0.282 26 Y C 1.537 177.250 175.900 -0.311 0.000 1.192 26 Y CA 1.735 59.490 58.100 -0.575 0.000 1.176 26 Y CB -1.336 36.547 38.460 -0.962 0.000 0.969 26 Y HN 0.381 nan 8.280 nan 0.000 0.519 27 V N 1.956 121.057 119.914 -1.356 0.000 2.469 27 V HA -0.341 3.780 4.120 0.000 0.000 0.251 27 V C 2.161 178.002 176.094 -0.422 0.000 1.064 27 V CA 2.142 63.964 62.300 -0.797 0.000 1.066 27 V CB -0.812 30.601 31.823 -0.684 0.000 0.667 27 V HN 0.570 nan 8.190 nan 0.000 0.461 28 N N -0.606 117.820 118.700 -0.457 0.000 2.272 28 N HA -0.187 4.553 4.740 0.000 0.000 0.185 28 N C 1.743 176.515 175.510 -1.231 0.000 1.014 28 N CA 1.560 54.135 53.050 -0.792 0.000 0.870 28 N CB -0.334 37.658 38.487 -0.825 0.000 0.975 28 N HN 0.592 nan 8.380 nan 0.000 0.433 29 Y N 0.871 120.676 120.300 -0.824 0.000 2.224 29 Y HA -0.051 4.500 4.550 0.001 0.000 0.289 29 Y C 2.225 178.041 175.900 -0.139 0.000 1.146 29 Y CA 0.460 58.325 58.100 -0.390 0.000 1.182 29 Y CB -0.006 38.389 38.460 -0.108 0.000 0.983 29 Y HN 0.008 nan 8.280 nan 0.000 0.524 30 L N -0.266 120.929 121.223 -0.047 0.000 2.156 30 L HA -0.129 4.211 4.340 0.000 0.000 0.208 30 L C 2.207 178.986 176.870 -0.151 0.000 1.095 30 L CA 1.508 56.304 54.840 -0.074 0.000 0.770 30 L CB -1.066 40.953 42.059 -0.066 0.000 0.914 30 L HN 0.270 nan 8.230 nan 0.000 0.439 31 R N -1.159 119.190 120.500 -0.253 0.000 2.092 31 R HA -0.187 4.154 4.340 0.000 0.000 0.231 31 R C 2.134 178.360 176.300 -0.123 0.000 1.119 31 R CA 1.196 57.160 56.100 -0.226 0.000 0.970 31 R CB -0.186 29.935 30.300 -0.299 0.000 0.864 31 R HN 0.368 nan 8.270 nan 0.000 0.440 32 W N 1.657 122.876 121.300 -0.135 0.000 2.425 32 W HA -0.089 4.571 4.660 -0.000 0.000 0.277 32 W C 1.934 178.266 176.519 -0.311 0.000 1.231 32 W CA 0.522 57.757 57.345 -0.183 0.000 1.248 32 W CB -0.656 28.808 29.460 0.006 0.000 1.117 32 W HN 0.268 nan 8.180 nan 0.000 0.568 33 Q N -0.536 119.157 119.800 -0.178 0.000 2.079 33 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 33 Q C 2.589 178.378 176.000 -0.352 0.000 0.974 33 Q CA 1.583 56.990 55.803 -0.660 0.000 0.840 33 Q CB -0.907 27.233 28.738 -0.996 0.000 0.898 33 Q HN 0.266 nan 8.270 nan 0.000 0.430 34 G N 1.287 109.959 108.800 -0.214 0.000 2.421 34 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 34 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 34 G C 1.537 176.365 174.900 -0.121 0.000 1.171 34 G CA 0.874 45.903 45.100 -0.119 0.000 0.775 34 G HN 0.126 nan 8.290 nan 0.000 0.543 35 R N 0.170 120.548 120.500 -0.203 0.000 2.083 35 R HA -0.083 4.258 4.340 0.000 0.000 0.237 35 R C 2.550 178.603 176.300 -0.411 0.000 1.137 35 R CA 1.716 57.616 56.100 -0.334 0.000 0.951 35 R CB -1.458 28.541 30.300 -0.503 0.000 0.851 35 R HN 0.342 nan 8.270 nan 0.000 0.434 36 C N 1.281 120.312 119.300 -0.448 0.000 2.413 36 C HA -0.115 4.345 4.460 0.000 0.000 0.277 36 C C 2.852 177.952 174.990 0.184 0.000 1.228 36 C CA 1.595 60.564 59.018 -0.082 0.000 1.731 36 C CB -1.025 26.814 27.740 0.166 0.000 2.042 36 C HN 0.693 nan 8.230 nan 0.000 0.468 37 R N 0.748 121.363 120.500 0.192 0.000 2.120 37 R HA -0.106 4.234 4.340 0.000 0.000 0.234 37 R C 1.817 178.222 176.300 0.175 0.000 1.123 37 R CA 2.185 58.419 56.100 0.224 0.000 0.975 37 R CB -0.731 29.727 30.300 0.262 0.000 0.866 37 R HN 0.618 nan 8.270 nan 0.000 0.446 38 E N 0.239 120.490 120.200 0.085 0.000 2.152 38 E HA -0.039 4.311 4.350 0.000 0.000 0.192 38 E C 1.982 178.624 176.600 0.071 0.000 0.983 38 E CA 0.957 57.394 56.400 0.062 0.000 0.818 38 E CB 0.076 29.781 29.700 0.008 0.000 0.758 38 E HN 0.268 nan 8.360 nan 0.000 0.467 39 M N -0.286 119.366 119.600 0.085 0.000 2.319 39 M HA -0.048 4.432 4.480 0.000 0.000 0.265 39 M C 2.009 178.349 176.300 0.067 0.000 1.068 39 M CA 0.930 56.335 55.300 0.174 0.000 1.118 39 M CB -0.622 32.160 32.600 0.302 0.000 1.395 39 M HN 0.143 nan 8.290 nan 0.000 0.435 40 F N 1.330 121.048 119.950 -0.385 0.000 2.113 40 F HA -0.157 4.370 4.527 0.000 0.000 0.297 40 F C 1.903 177.518 175.800 -0.310 0.000 1.103 40 F CA 1.490 58.964 58.000 -0.876 0.000 1.248 40 F CB -0.418 38.073 39.000 -0.849 0.000 0.999 40 F HN 0.002 nan 8.300 nan 0.000 0.475 41 L N -0.790 120.283 121.223 -0.249 0.000 2.046 41 L HA -0.247 4.094 4.340 0.000 0.000 0.208 41 L C 2.482 179.222 176.870 -0.216 0.000 1.077 41 L CA 1.930 56.608 54.840 -0.271 0.000 0.747 41 L CB -1.189 40.856 42.059 -0.023 0.000 0.896 41 L HN 0.297 nan 8.230 nan 0.000 0.432 42 Y N 1.057 121.238 120.300 -0.198 0.000 2.128 42 Y HA -0.297 4.254 4.550 0.001 0.000 0.284 42 Y C 2.491 178.265 175.900 -0.210 0.000 1.154 42 Y CA 1.945 59.956 58.100 -0.148 0.000 1.149 42 Y CB 0.029 38.446 38.460 -0.071 0.000 0.976 42 Y HN 0.195 nan 8.280 nan 0.000 0.505 43 E N -1.652 118.350 120.200 -0.331 0.000 2.170 43 E HA -0.131 4.219 4.350 0.000 0.000 0.191 43 E C 1.429 177.575 176.600 -0.757 0.000 0.981 43 E CA 0.971 57.040 56.400 -0.551 0.000 0.830 43 E CB -0.021 29.427 29.700 -0.419 0.000 0.775 43 E HN 0.646 nan 8.360 nan 0.000 0.470 44 H N -1.488 117.283 119.070 -0.499 0.000 2.874 44 H HA 0.410 4.967 4.556 0.001 0.000 0.264 44 H C 0.196 175.238 175.328 -0.476 0.000 1.007 44 H CA 0.566 56.304 56.048 -0.516 0.000 1.207 44 H CB 1.492 30.824 29.762 -0.717 0.000 1.487 44 H HN 0.034 nan 8.280 nan 0.000 0.505 45 A N 1.686 124.277 122.820 -0.381 0.000 3.339 45 A HA 0.245 4.565 4.320 0.000 0.000 0.219 45 A C -1.859 175.617 177.584 -0.180 0.000 0.974 45 A CA -0.670 51.217 52.037 -0.249 0.000 1.050 45 A CB 0.424 19.275 19.000 -0.248 0.000 1.271 45 A HN -0.048 nan 8.150 nan 0.000 0.565 46 P HA -0.198 nan 4.420 nan 0.000 0.219 46 P C 0.756 178.015 177.300 -0.067 0.000 1.146 46 P CA 1.406 64.430 63.100 -0.127 0.000 0.808 46 P CB 0.316 31.901 31.700 -0.192 0.000 0.779 47 E N -0.440 119.718 120.200 -0.070 0.000 2.333 47 E HA -0.105 4.245 4.350 0.000 0.000 0.198 47 E C 1.997 178.586 176.600 -0.018 0.000 1.007 47 E CA 0.478 56.855 56.400 -0.039 0.000 0.845 47 E CB -0.778 28.900 29.700 -0.038 0.000 0.766 47 E HN 0.233 nan 8.360 nan 0.000 0.507 48 I N 0.367 120.926 120.570 -0.019 0.000 2.361 48 I HA -0.203 3.967 4.170 0.000 0.000 0.251 48 I C 2.057 178.184 176.117 0.016 0.000 1.133 48 I CA 0.779 62.082 61.300 0.006 0.000 1.413 48 I CB -0.714 37.294 38.000 0.014 0.000 1.073 48 I HN 0.254 nan 8.210 nan 0.000 0.424 49 L N 1.290 122.520 121.223 0.013 0.000 2.042 49 L HA -0.216 4.124 4.340 0.000 0.000 0.210 49 L C 2.030 178.910 176.870 0.017 0.000 1.076 49 L CA 1.971 56.823 54.840 0.021 0.000 0.749 49 L CB -0.860 41.215 42.059 0.026 0.000 0.893 49 L HN 0.203 nan 8.230 nan 0.000 0.432 50 D N -0.537 119.869 120.400 0.011 0.000 2.178 50 D HA -0.162 4.478 4.640 0.000 0.000 0.201 50 D C 1.986 178.294 176.300 0.014 0.000 0.980 50 D CA 1.069 55.075 54.000 0.010 0.000 0.842 50 D CB 0.027 40.829 40.800 0.004 0.000 0.948 50 D HN 0.474 nan 8.370 nan 0.000 0.472 51 E N 0.658 120.868 120.200 0.017 0.000 2.072 51 E HA -0.043 4.307 4.350 0.000 0.000 0.190 51 E C 2.571 179.188 176.600 0.028 0.000 0.982 51 E CA 0.175 56.588 56.400 0.023 0.000 0.803 51 E CB -0.283 29.434 29.700 0.027 0.000 0.755 51 E HN 0.358 nan 8.360 nan 0.000 0.453 52 L N 0.363 121.603 121.223 0.030 0.000 2.131 52 L HA -0.117 4.223 4.340 0.000 0.000 0.210 52 L C 2.461 179.347 176.870 0.027 0.000 1.092 52 L CA 1.014 55.873 54.840 0.033 0.000 0.759 52 L CB -0.293 41.786 42.059 0.033 0.000 0.903 52 L HN -0.009 nan 8.230 nan 0.000 0.435 53 R N -0.410 120.103 120.500 0.022 0.000 2.316 53 R HA 0.018 4.358 4.340 0.000 0.000 0.202 53 R C 1.621 177.932 176.300 0.018 0.000 1.029 53 R CA 0.572 56.683 56.100 0.019 0.000 1.018 53 R CB -0.081 30.229 30.300 0.016 0.000 0.888 53 R HN 0.368 nan 8.270 nan 0.000 0.471 54 A N 1.523 124.355 122.820 0.020 0.000 3.513 54 A HA -0.021 4.299 4.320 0.000 0.000 0.195 54 A C 0.993 178.591 177.584 0.022 0.000 2.063 54 A CA 0.677 52.725 52.037 0.019 0.000 1.375 54 A CB -0.031 18.980 19.000 0.018 0.000 1.204 54 A HN 0.298 nan 8.150 nan 0.000 0.385 55 D N -1.412 119.003 120.400 0.025 0.000 2.520 55 D HA 0.177 4.817 4.640 0.000 0.000 0.223 55 D C 0.100 176.421 176.300 0.035 0.000 1.186 55 D CA -0.274 53.743 54.000 0.028 0.000 0.821 55 D CB -0.433 40.381 40.800 0.023 0.000 1.072 55 D HN 0.217 nan 8.370 nan 0.000 0.518 56 L N 1.182 122.428 121.223 0.038 0.000 2.417 56 L HA 0.398 4.738 4.340 0.000 0.000 0.268 56 L C -0.498 176.407 176.870 0.059 0.000 1.158 56 L CA 0.358 55.227 54.840 0.048 0.000 0.819 56 L CB 0.578 42.666 42.059 0.047 0.000 1.112 56 L HN -0.131 nan 8.230 nan 0.000 0.458 57 K N 5.597 126.043 120.400 0.076 0.000 2.513 57 K HA 0.463 4.783 4.320 0.000 0.000 0.251 57 K C -1.498 175.176 176.600 0.123 0.000 0.939 57 K CA -0.563 55.783 56.287 0.098 0.000 0.793 57 K CB 1.829 34.401 32.500 0.121 0.000 1.241 57 K HN 0.516 nan 8.250 nan 0.000 0.431 58 L N 3.979 125.272 121.223 0.117 0.000 2.297 58 L HA 0.365 4.705 4.340 0.000 0.000 0.277 58 L C -0.782 176.174 176.870 0.143 0.000 1.040 58 L CA -0.713 54.205 54.840 0.131 0.000 0.867 58 L CB 0.123 42.247 42.059 0.107 0.000 1.244 58 L HN 0.501 nan 8.230 nan 0.000 0.433 59 F N 2.493 122.468 119.950 0.042 0.000 2.424 59 F HA 0.241 4.768 4.527 0.001 0.000 0.356 59 F C 0.753 176.576 175.800 0.038 0.000 1.110 59 F CA -0.202 57.819 58.000 0.035 0.000 1.161 59 F CB 1.075 40.092 39.000 0.028 0.000 1.115 59 F HN 0.237 nan 8.300 nan 0.000 0.507 60 T N 8.209 122.629 114.554 -0.222 0.000 2.737 60 T HA 0.216 4.567 4.350 0.000 0.000 0.296 60 T C 1.474 176.216 174.700 0.070 0.000 0.922 60 T CA -0.198 61.866 62.100 -0.059 0.000 1.079 60 T CB 0.522 69.312 68.868 -0.130 0.000 0.892 60 T HN 0.594 nan 8.240 nan 0.000 0.514 61 L N 2.195 123.560 121.223 0.237 0.000 2.307 61 L HA 0.339 4.680 4.340 0.000 0.000 0.211 61 L C 1.235 178.194 176.870 0.148 0.000 1.099 61 L CA 0.602 55.606 54.840 0.273 0.000 0.816 61 L CB 0.073 42.250 42.059 0.197 0.000 0.952 61 L HN 0.420 nan 8.230 nan 0.000 0.455 62 K N 0.420 120.878 120.400 0.097 0.000 2.557 62 K HA 0.657 4.977 4.320 0.000 0.000 0.261 62 K C -2.103 174.530 176.600 0.055 0.000 0.932 62 K CA -0.367 55.961 56.287 0.067 0.000 0.829 62 K CB 2.687 35.225 32.500 0.064 0.000 1.358 62 K HN -0.131 nan 8.250 nan 0.000 0.430 63 A N 3.236 126.078 122.820 0.037 0.000 2.437 63 A HA 0.605 4.925 4.320 0.000 0.000 0.293 63 A C -1.420 176.176 177.584 0.020 0.000 1.038 63 A CA -0.591 51.463 52.037 0.027 0.000 0.708 63 A CB 1.181 20.178 19.000 -0.005 0.000 1.251 63 A HN 0.819 nan 8.150 nan 0.000 0.409 64 E N 0.002 120.213 120.200 0.019 0.000 2.412 64 E HA 0.683 5.033 4.350 0.000 0.000 0.279 64 E C -1.549 175.014 176.600 -0.062 0.000 0.984 64 E CA -0.835 55.559 56.400 -0.010 0.000 0.788 64 E CB 1.882 31.581 29.700 -0.001 0.000 1.277 64 E HN 1.025 nan 8.360 nan 0.000 0.455 65 C N 1.304 120.497 119.300 -0.178 0.000 2.891 65 C HA 0.447 4.907 4.460 0.000 0.000 0.342 65 C C -1.441 173.115 174.990 -0.723 0.000 1.126 65 C CA -0.190 58.550 59.018 -0.463 0.000 1.322 65 C CB 1.316 28.668 27.740 -0.648 0.000 1.763 65 C HN 0.858 nan 8.230 nan 0.000 0.491 66 E N 2.930 122.655 120.200 -0.793 0.000 2.179 66 E HA 0.567 4.918 4.350 0.000 0.000 0.275 66 E C -1.490 174.323 176.600 -1.312 0.000 0.945 66 E CA -0.269 55.694 56.400 -0.729 0.000 0.792 66 E CB 1.580 31.058 29.700 -0.370 0.000 1.125 66 E HN 0.533 nan 8.360 nan 0.000 0.397 67 F N 1.910 121.432 119.950 -0.713 0.000 2.444 67 F HA 0.344 4.872 4.527 0.000 0.000 0.342 67 F C 0.423 175.921 175.800 -0.503 0.000 1.121 67 F CA -0.653 56.897 58.000 -0.750 0.000 0.997 67 F CB 0.712 39.362 39.000 -0.585 0.000 1.130 67 F HN 0.523 nan 8.300 nan 0.000 0.454 68 F N 0.993 120.967 119.950 0.040 0.000 2.653 68 F HA 0.554 5.082 4.527 0.001 0.000 0.288 68 F C 1.065 176.899 175.800 0.057 0.000 1.121 68 F CA -0.053 57.970 58.000 0.040 0.000 1.384 68 F CB 0.352 39.369 39.000 0.028 0.000 1.115 68 F HN 0.510 nan 8.300 nan 0.000 0.599 69 A N -0.062 122.891 122.820 0.222 0.000 2.567 69 A HA 0.582 4.902 4.320 0.000 0.000 0.289 69 A C -1.094 176.585 177.584 0.159 0.000 1.177 69 A CA -0.783 51.358 52.037 0.174 0.000 0.694 69 A CB 1.065 20.175 19.000 0.183 0.000 1.292 69 A HN 0.016 nan 8.150 nan 0.000 0.425 70 E N 0.112 120.398 120.200 0.143 0.000 2.242 70 E HA 0.575 4.925 4.350 0.000 0.000 0.275 70 E C -1.162 175.550 176.600 0.186 0.000 1.002 70 E CA -0.439 56.053 56.400 0.153 0.000 0.841 70 E CB 1.739 31.504 29.700 0.108 0.000 1.109 70 E HN 0.470 nan 8.360 nan 0.000 0.394 71 L N 1.034 122.394 121.223 0.228 0.000 2.330 71 L HA 0.671 5.011 4.340 0.000 0.000 0.271 71 L C -0.229 176.735 176.870 0.157 0.000 1.013 71 L CA -0.781 54.181 54.840 0.203 0.000 0.816 71 L CB 1.788 44.004 42.059 0.262 0.000 1.287 71 L HN 0.572 nan 8.230 nan 0.000 0.435 72 A N 2.469 125.359 122.820 0.118 0.000 2.350 72 A HA 0.848 5.168 4.320 0.000 0.000 0.318 72 A C -2.622 175.009 177.584 0.077 0.000 1.132 72 A CA -1.740 50.362 52.037 0.109 0.000 0.811 72 A CB 1.174 20.236 19.000 0.104 0.000 1.313 72 A HN 0.416 nan 8.150 nan 0.000 0.454 73 P HA 0.169 nan 4.420 nan 0.000 0.265 73 P C -0.479 176.852 177.300 0.051 0.000 1.193 73 P CA 0.802 63.888 63.100 -0.024 0.000 0.765 73 P CB -0.094 31.661 31.700 0.092 0.000 0.823 74 F N -1.233 118.593 119.950 -0.207 0.000 2.884 74 F HA -0.197 4.330 4.527 -0.000 0.000 0.294 74 F C 0.649 176.359 175.800 -0.149 0.000 0.723 74 F CA 0.783 58.656 58.000 -0.210 0.000 1.294 74 F CB -2.175 36.688 39.000 -0.228 0.000 1.551 74 F HN 0.274 nan 8.300 nan 0.000 0.363 75 D N 0.984 121.354 120.400 -0.050 0.000 2.362 75 D HA 0.297 4.937 4.640 0.000 0.000 0.242 75 D C 0.672 176.900 176.300 -0.121 0.000 1.132 75 D CA -0.037 53.939 54.000 -0.040 0.000 0.907 75 D CB 0.584 41.375 40.800 -0.014 0.000 1.195 75 D HN 0.176 nan 8.370 nan 0.000 0.429 76 R N 1.291 121.729 120.500 -0.102 0.000 2.229 76 R HA 0.425 4.765 4.340 0.000 0.000 0.328 76 R C -0.514 175.690 176.300 -0.159 0.000 1.009 76 R CA -0.818 55.191 56.100 -0.153 0.000 0.864 76 R CB 1.049 31.284 30.300 -0.109 0.000 1.085 76 R HN 0.223 nan 8.270 nan 0.000 0.453 77 L N 1.911 122.987 121.223 -0.244 0.000 2.342 77 L HA 0.712 5.053 4.340 0.000 0.000 0.271 77 L C -1.132 175.582 176.870 -0.259 0.000 1.008 77 L CA -0.402 54.298 54.840 -0.233 0.000 0.818 77 L CB 2.045 43.893 42.059 -0.352 0.000 1.296 77 L HN 0.728 nan 8.230 nan 0.000 0.427 78 A N 4.285 127.000 122.820 -0.174 0.000 2.335 78 A HA 0.734 5.054 4.320 0.000 0.000 0.304 78 A C -1.475 176.029 177.584 -0.134 0.000 1.118 78 A CA -0.521 51.410 52.037 -0.177 0.000 0.757 78 A CB 1.316 20.241 19.000 -0.124 0.000 1.188 78 A HN 0.472 nan 8.150 nan 0.000 0.460 79 V N 3.666 123.508 119.914 -0.121 0.000 2.347 79 V HA 0.417 4.537 4.120 0.000 0.000 0.280 79 V C 0.135 176.215 176.094 -0.022 0.000 1.021 79 V CA -0.406 61.838 62.300 -0.092 0.000 0.847 79 V CB 1.106 32.943 31.823 0.023 0.000 0.990 79 V HN 0.889 nan 8.190 nan 0.000 0.444 80 R N 4.829 125.272 120.500 -0.095 0.000 2.295 80 R HA 0.615 4.955 4.340 0.000 0.000 0.324 80 R C -0.503 175.753 176.300 -0.073 0.000 0.968 80 R CA -0.415 55.610 56.100 -0.125 0.000 0.837 80 R CB 1.875 31.885 30.300 -0.484 0.000 1.133 80 R HN 0.680 nan 8.270 nan 0.000 0.450 81 M N 3.237 122.821 119.600 -0.027 0.000 2.336 81 M HA 0.447 4.927 4.480 0.000 0.000 0.342 81 M C -0.902 175.280 176.300 -0.198 0.000 1.128 81 M CA -0.357 54.796 55.300 -0.245 0.000 1.016 81 M CB 1.222 33.671 32.600 -0.251 0.000 1.665 81 M HN 0.498 nan 8.290 nan 0.000 0.445 82 R N 2.849 123.188 120.500 -0.267 0.000 2.795 82 R HA 0.536 4.876 4.340 0.000 0.000 0.275 82 R C -1.616 174.555 176.300 -0.215 0.000 0.981 82 R CA -1.076 54.948 56.100 -0.126 0.000 0.917 82 R CB 2.056 32.334 30.300 -0.037 0.000 1.202 82 R HN 0.641 nan 8.270 nan 0.000 0.469 83 L N 2.786 123.916 121.223 -0.155 0.000 2.283 83 L HA 0.162 4.502 4.340 0.000 0.000 0.287 83 L C 0.325 177.079 176.870 -0.192 0.000 1.073 83 L CA 0.385 55.044 54.840 -0.302 0.000 0.822 83 L CB 1.353 43.182 42.059 -0.384 0.000 1.186 83 L HN 0.575 nan 8.230 nan 0.000 0.436 84 V N 3.647 123.445 119.914 -0.194 0.000 2.599 84 V HA 0.157 4.277 4.120 0.000 0.000 0.245 84 V C 0.739 176.770 176.094 -0.105 0.000 1.046 84 V CA 0.914 63.142 62.300 -0.120 0.000 1.065 84 V CB -0.338 31.426 31.823 -0.098 0.000 0.703 84 V HN 0.876 nan 8.190 nan 0.000 0.464 85 E N -0.438 119.682 120.200 -0.134 0.000 2.352 85 E HA 0.499 4.850 4.350 0.000 0.000 0.280 85 E C -2.128 174.392 176.600 -0.133 0.000 0.930 85 E CA -0.678 55.659 56.400 -0.104 0.000 0.765 85 E CB 2.317 31.977 29.700 -0.068 0.000 1.219 85 E HN 0.085 nan 8.360 nan 0.000 0.434 86 L N 3.483 124.645 121.223 -0.102 0.000 2.406 86 L HA 0.566 4.906 4.340 0.000 0.000 0.272 86 L C -0.485 176.356 176.870 -0.048 0.000 0.980 86 L CA -0.012 54.771 54.840 -0.095 0.000 0.831 86 L CB 1.753 43.752 42.059 -0.100 0.000 1.253 86 L HN 0.784 nan 8.230 nan 0.000 0.406 87 T N 0.199 114.733 114.554 -0.033 0.000 2.797 87 T HA 0.379 4.730 4.350 0.000 0.000 0.267 87 T C 0.730 175.427 174.700 -0.005 0.000 0.986 87 T CA -0.227 61.864 62.100 -0.016 0.000 0.999 87 T CB 0.679 69.540 68.868 -0.012 0.000 1.508 87 T HN 0.631 nan 8.240 nan 0.000 0.595 88 Q N 0.277 120.077 119.800 0.001 0.000 2.119 88 Q HA 0.007 4.348 4.340 0.000 0.000 0.201 88 Q C 1.843 177.852 176.000 0.014 0.000 0.972 88 Q CA 1.813 57.620 55.803 0.008 0.000 0.847 88 Q CB -0.217 28.524 28.738 0.006 0.000 0.903 88 Q HN 0.931 nan 8.270 nan 0.000 0.433 89 T N -4.269 110.292 114.554 0.013 0.000 3.058 89 T HA 0.248 4.598 4.350 0.000 0.000 0.278 89 T C 0.264 174.981 174.700 0.027 0.000 0.974 89 T CA -0.368 61.745 62.100 0.021 0.000 0.893 89 T CB 0.558 69.435 68.868 0.014 0.000 1.138 89 T HN -0.031 nan 8.240 nan 0.000 0.529 90 Q N 0.363 120.173 119.800 0.016 0.000 2.484 90 Q HA 0.804 5.145 4.340 0.000 0.000 0.285 90 Q C -1.476 174.516 176.000 -0.014 0.000 1.097 90 Q CA -0.917 54.895 55.803 0.015 0.000 0.802 90 Q CB 2.739 31.485 28.738 0.014 0.000 1.444 90 Q HN 0.306 nan 8.270 nan 0.000 0.429 91 M N 1.006 120.591 119.600 -0.024 0.000 2.433 91 M HA 0.396 4.876 4.480 0.000 0.000 0.290 91 M C -1.336 174.913 176.300 -0.084 0.000 1.173 91 M CA -0.712 54.528 55.300 -0.100 0.000 0.905 91 M CB 2.650 35.160 32.600 -0.149 0.000 1.692 91 M HN 0.446 nan 8.290 nan 0.000 0.462 92 E N 2.941 123.065 120.200 -0.126 0.000 2.158 92 E HA 0.683 5.033 4.350 0.000 0.000 0.271 92 E C -1.972 174.530 176.600 -0.163 0.000 0.911 92 E CA -0.320 56.025 56.400 -0.091 0.000 0.767 92 E CB 1.177 30.836 29.700 -0.068 0.000 1.120 92 E HN 0.616 nan 8.360 nan 0.000 0.405 93 L N 3.277 124.416 121.223 -0.141 0.000 2.334 93 L HA 0.768 5.108 4.340 0.000 0.000 0.276 93 L C 0.479 177.144 176.870 -0.342 0.000 1.014 93 L CA -1.212 53.443 54.840 -0.307 0.000 0.815 93 L CB 2.177 44.031 42.059 -0.341 0.000 1.268 93 L HN 0.651 nan 8.230 nan 0.000 0.428 94 G N 1.499 110.017 108.800 -0.470 0.000 2.416 94 G HA2 0.724 4.684 3.960 0.000 0.000 0.329 94 G HA3 0.724 4.684 3.960 0.000 0.000 0.329 94 G C -1.410 173.170 174.900 -0.532 0.000 1.173 94 G CA -0.257 44.660 45.100 -0.305 0.000 0.929 94 G HN 0.307 nan 8.290 nan 0.000 0.475 95 F N 0.878 120.827 119.950 -0.001 0.000 2.507 95 F HA 0.352 4.879 4.527 0.001 0.000 0.328 95 F C -0.552 175.240 175.800 -0.013 0.000 1.136 95 F CA -0.958 57.002 58.000 -0.066 0.000 0.930 95 F CB 2.628 41.551 39.000 -0.128 0.000 1.166 95 F HN 0.191 nan 8.300 nan 0.000 0.436 96 D N 2.486 122.935 120.400 0.083 0.000 2.217 96 D HA 0.259 4.899 4.640 0.000 0.000 0.243 96 D C -1.048 175.311 176.300 0.099 0.000 1.054 96 D CA -0.243 53.846 54.000 0.148 0.000 0.838 96 D CB 1.526 42.350 40.800 0.041 0.000 1.162 96 D HN 0.400 nan 8.370 nan 0.000 0.472 97 Y N 1.433 121.813 120.300 0.134 0.000 2.342 97 Y HA 0.429 4.979 4.550 0.000 0.000 0.338 97 Y C 0.143 176.106 175.900 0.105 0.000 0.965 97 Y CA -0.835 57.347 58.100 0.136 0.000 1.159 97 Y CB 1.251 39.849 38.460 0.231 0.000 1.157 97 Y HN 0.039 nan 8.280 nan 0.000 0.486 98 L N 4.350 125.670 121.223 0.162 0.000 2.341 98 L HA 0.569 4.909 4.340 0.000 0.000 0.278 98 L C -0.197 176.710 176.870 0.061 0.000 1.005 98 L CA -0.976 53.923 54.840 0.099 0.000 0.818 98 L CB 2.107 44.178 42.059 0.021 0.000 1.259 98 L HN 0.561 nan 8.230 nan 0.000 0.418 99 R N 3.535 124.079 120.500 0.074 0.000 2.221 99 R HA 0.539 4.879 4.340 0.000 0.000 0.327 99 R C -0.985 175.323 176.300 0.014 0.000 1.033 99 R CA -0.520 55.603 56.100 0.039 0.000 0.887 99 R CB 0.666 31.007 30.300 0.069 0.000 1.057 99 R HN 0.592 nan 8.270 nan 0.000 0.455 100 L N 3.948 125.161 121.223 -0.018 0.000 2.399 100 L HA 0.623 4.963 4.340 0.000 0.000 0.266 100 L C 0.983 177.847 176.870 -0.011 0.000 1.114 100 L CA 0.013 54.841 54.840 -0.020 0.000 0.804 100 L CB 1.457 43.490 42.059 -0.044 0.000 1.146 100 L HN 1.015 nan 8.230 nan 0.000 0.451 101 G N 0.300 109.096 108.800 -0.005 0.000 2.334 101 G HA2 0.158 4.119 3.960 0.000 0.000 0.249 101 G HA3 0.158 4.119 3.960 0.000 0.000 0.249 101 G C 0.389 175.292 174.900 0.005 0.000 1.327 101 G CA -0.169 44.931 45.100 -0.001 0.000 0.979 101 G HN 0.838 nan 8.290 nan 0.000 0.471 102 G N 0.242 109.047 108.800 0.008 0.000 2.875 102 G HA2 -0.038 3.923 3.960 0.000 0.000 0.227 102 G HA3 -0.038 3.923 3.960 0.000 0.000 0.227 102 G C 0.510 175.416 174.900 0.011 0.000 1.259 102 G CA 2.317 47.422 45.100 0.009 0.000 0.780 102 G HN 1.095 nan 8.290 nan 0.000 0.685 103 D N 0.384 120.793 120.400 0.014 0.000 2.502 103 D HA 0.307 4.947 4.640 0.000 0.000 0.249 103 D C -0.949 175.363 176.300 0.019 0.000 1.092 103 D CA -0.743 53.266 54.000 0.015 0.000 0.839 103 D CB 1.068 41.878 40.800 0.016 0.000 1.264 103 D HN 0.107 nan 8.370 nan 0.000 0.511 104 D N 2.122 122.532 120.400 0.017 0.000 2.443 104 D HA 0.178 4.818 4.640 0.000 0.000 0.239 104 D C -0.047 176.273 176.300 0.034 0.000 1.136 104 D CA 0.037 54.050 54.000 0.020 0.000 0.879 104 D CB 1.152 41.958 40.800 0.010 0.000 1.195 104 D HN 0.261 nan 8.370 nan 0.000 0.443 105 L N 1.983 123.238 121.223 0.053 0.000 2.386 105 L HA 0.352 4.692 4.340 0.000 0.000 0.271 105 L C -1.366 175.574 176.870 0.116 0.000 0.993 105 L CA -0.995 53.890 54.840 0.075 0.000 0.819 105 L CB 1.868 43.976 42.059 0.081 0.000 1.294 105 L HN 0.234 nan 8.230 nan 0.000 0.414 106 L N 5.906 127.209 121.223 0.133 0.000 2.407 106 L HA 0.271 4.611 4.340 0.000 0.000 0.282 106 L C 0.712 177.787 176.870 0.342 0.000 1.110 106 L CA 0.380 55.352 54.840 0.220 0.000 0.863 106 L CB 0.982 43.154 42.059 0.189 0.000 1.207 106 L HN 0.656 nan 8.230 nan 0.000 0.454 107 V N 2.328 122.442 119.914 0.334 0.000 3.590 107 V HA 0.737 4.857 4.120 0.000 0.000 0.265 107 V C 0.664 176.834 176.094 0.125 0.000 1.239 107 V CA 0.602 63.090 62.300 0.312 0.000 1.117 107 V CB -0.804 31.191 31.823 0.288 0.000 0.818 107 V HN 0.866 nan 8.190 nan 0.000 0.451 108 A N 0.227 123.072 122.820 0.042 0.000 2.586 108 A HA 0.849 5.169 4.320 0.000 0.000 0.291 108 A C -0.832 176.687 177.584 -0.109 0.000 1.062 108 A CA -0.736 50.950 52.037 -0.585 0.000 0.666 108 A CB 1.568 20.035 19.000 -0.888 0.000 1.281 108 A HN 0.421 nan 8.150 nan 0.000 0.421 109 R N 0.219 120.544 120.500 -0.291 0.000 2.535 109 R HA 0.607 4.947 4.340 0.000 0.000 0.274 109 R C -0.377 175.969 176.300 0.077 0.000 1.090 109 R CA 0.234 56.433 56.100 0.166 0.000 0.930 109 R CB 1.885 32.357 30.300 0.286 0.000 1.223 109 R HN 1.670 nan 8.270 nan 0.000 0.441 110 G N 2.198 111.190 108.800 0.319 0.000 2.798 110 G HA2 0.679 4.639 3.960 0.000 0.000 0.286 110 G HA3 0.679 4.639 3.960 0.000 0.000 0.286 110 G C -1.411 173.690 174.900 0.335 0.000 1.389 110 G CA -0.625 44.623 45.100 0.246 0.000 0.894 110 G HN 0.372 nan 8.290 nan 0.000 0.488 111 R N -0.446 120.217 120.500 0.272 0.000 2.707 111 R HA 0.508 4.848 4.340 0.000 0.000 0.272 111 R C -1.236 175.214 176.300 0.250 0.000 1.011 111 R CA -0.651 55.604 56.100 0.258 0.000 0.893 111 R CB 2.292 32.663 30.300 0.118 0.000 1.233 111 R HN 0.691 nan 8.270 nan 0.000 0.464 112 Q N 1.109 121.064 119.800 0.259 0.000 2.379 112 Q HA 0.483 4.823 4.340 0.000 0.000 0.278 112 Q C -1.034 175.037 176.000 0.117 0.000 1.068 112 Q CA -0.820 55.101 55.803 0.197 0.000 0.816 112 Q CB 3.863 32.774 28.738 0.289 0.000 1.387 112 Q HN 0.316 nan 8.270 nan 0.000 0.413 113 R N 2.212 122.767 120.500 0.091 0.000 2.534 113 R HA 0.652 4.992 4.340 0.000 0.000 0.301 113 R C -1.387 174.969 176.300 0.093 0.000 0.961 113 R CA -0.319 55.821 56.100 0.068 0.000 0.871 113 R CB 1.056 31.392 30.300 0.058 0.000 1.170 113 R HN 0.601 nan 8.270 nan 0.000 0.446 114 I N 2.846 123.468 120.570 0.086 0.000 2.545 114 I HA 0.503 4.673 4.170 0.000 0.000 0.292 114 I C -0.471 175.716 176.117 0.117 0.000 1.040 114 I CA -0.977 60.395 61.300 0.120 0.000 1.068 114 I CB 2.211 40.282 38.000 0.118 0.000 1.251 114 I HN 0.670 nan 8.210 nan 0.000 0.424 115 A N 4.663 127.580 122.820 0.162 0.000 2.337 115 A HA 0.673 4.993 4.320 0.000 0.000 0.329 115 A C -0.805 176.856 177.584 0.129 0.000 1.146 115 A CA -0.409 51.700 52.037 0.120 0.000 0.800 115 A CB 0.986 20.040 19.000 0.091 0.000 1.220 115 A HN 0.795 nan 8.150 nan 0.000 0.472 116 C N 3.177 122.532 119.300 0.091 0.000 2.369 116 C HA 0.765 5.226 4.460 0.000 0.000 0.358 116 C C 0.300 175.330 174.990 0.066 0.000 1.274 116 C CA -0.393 58.678 59.018 0.089 0.000 1.935 116 C CB -0.809 26.979 27.740 0.079 0.000 2.431 116 C HN 0.807 nan 8.230 nan 0.000 0.545 117 M N 2.633 122.276 119.600 0.072 0.000 2.618 117 M HA 0.624 5.104 4.480 0.000 0.000 0.281 117 M C -0.807 175.521 176.300 0.047 0.000 1.267 117 M CA -0.636 54.692 55.300 0.047 0.000 0.845 117 M CB 2.219 34.843 32.600 0.040 0.000 1.732 117 M HN 0.619 nan 8.290 nan 0.000 0.461 118 R N -0.157 120.362 120.500 0.031 0.000 2.698 118 R HA 0.846 5.186 4.340 0.000 0.000 0.275 118 R C -0.685 175.629 176.300 0.022 0.000 1.001 118 R CA -0.629 55.489 56.100 0.030 0.000 0.896 118 R CB 2.651 32.966 30.300 0.026 0.000 1.218 118 R HN 1.061 nan 8.270 nan 0.000 0.462 119 G N 2.163 110.977 108.800 0.024 0.000 2.375 119 G HA2 -0.044 3.916 3.960 0.000 0.000 0.663 119 G HA3 -0.044 3.916 3.960 0.000 0.000 0.663 119 G C -3.184 171.729 174.900 0.023 0.000 1.391 119 G CA -1.272 43.839 45.100 0.019 0.000 0.949 119 G HN 0.296 nan 8.290 nan 0.000 0.646 120 P HA 0.201 nan 4.420 nan 0.000 0.269 120 P C 0.046 177.361 177.300 0.025 0.000 1.215 120 P CA -0.326 62.787 63.100 0.021 0.000 0.780 120 P CB 0.318 32.027 31.700 0.016 0.000 0.898 121 N N 1.671 120.390 118.700 0.031 0.000 2.374 121 N HA 0.242 4.982 4.740 0.000 0.000 0.269 121 N C 1.468 176.995 175.510 0.028 0.000 1.310 121 N CA 1.884 54.956 53.050 0.038 0.000 0.877 121 N CB -0.488 38.023 38.487 0.040 0.000 1.096 121 N HN 0.733 nan 8.380 nan 0.000 0.484 122 G N 1.819 110.634 108.800 0.025 0.000 2.254 122 G HA2 -0.284 3.676 3.960 0.000 0.000 0.225 122 G HA3 -0.284 3.676 3.960 0.000 0.000 0.225 122 G C 0.601 175.503 174.900 0.004 0.000 1.003 122 G CA -0.328 44.780 45.100 0.014 0.000 0.622 122 G HN 0.511 nan 8.290 nan 0.000 0.507 123 R N 1.584 122.087 120.500 0.006 0.000 2.748 123 R HA 0.447 4.787 4.340 0.000 0.000 0.395 123 R C 0.650 176.951 176.300 0.000 0.000 1.128 123 R CA 0.583 56.684 56.100 0.002 0.000 1.042 123 R CB 0.332 30.634 30.300 0.005 0.000 1.392 123 R HN 0.575 nan 8.270 nan 0.000 0.582 124 T N -1.959 112.593 114.554 -0.004 0.000 2.928 124 T HA 0.601 4.952 4.350 0.000 0.000 0.284 124 T C -0.045 174.642 174.700 -0.022 0.000 1.008 124 T CA -0.787 61.310 62.100 -0.006 0.000 1.057 124 T CB 1.786 70.654 68.868 0.000 0.000 1.018 124 T HN 0.341 nan 8.240 nan 0.000 0.493 125 E N 0.678 120.868 120.200 -0.016 0.000 2.340 125 E HA 0.567 4.917 4.350 0.000 0.000 0.273 125 E C -3.251 173.340 176.600 -0.016 0.000 0.891 125 E CA -2.770 53.617 56.400 -0.022 0.000 0.757 125 E CB 1.527 31.219 29.700 -0.013 0.000 1.231 125 E HN 0.293 nan 8.360 nan 0.000 0.439 126 P HA 0.037 nan 4.420 nan 0.000 0.268 126 P C -0.586 176.716 177.300 0.003 0.000 1.205 126 P CA -0.274 62.819 63.100 -0.011 0.000 0.771 126 P CB 0.761 32.449 31.700 -0.020 0.000 0.858 127 V N 0.612 120.535 119.914 0.016 0.000 3.074 127 V HA 0.592 4.712 4.120 0.000 0.000 0.314 127 V C -0.069 176.041 176.094 0.026 0.000 1.117 127 V CA -1.419 60.893 62.300 0.021 0.000 1.014 127 V CB 2.030 33.868 31.823 0.026 0.000 1.057 127 V HN 0.297 nan 8.190 nan 0.000 0.438 128 R N 1.107 121.623 120.500 0.025 0.000 2.590 128 R HA 0.404 4.745 4.340 0.000 0.000 0.274 128 R C -0.454 175.871 176.300 0.042 0.000 1.061 128 R CA -0.427 55.690 56.100 0.029 0.000 1.081 128 R CB 0.900 31.215 30.300 0.024 0.000 0.984 128 R HN 0.686 nan 8.270 nan 0.000 0.448 129 V N 5.525 125.469 119.914 0.050 0.000 2.539 129 V HA -0.040 4.080 4.120 0.000 0.000 0.300 129 V C -1.771 174.369 176.094 0.077 0.000 1.019 129 V CA -0.643 61.701 62.300 0.073 0.000 1.160 129 V CB -0.132 31.740 31.823 0.082 0.000 0.901 129 V HN 0.666 nan 8.190 nan 0.000 0.481 130 P HA -0.016 nan 4.420 nan 0.000 0.261 130 P C 0.796 178.140 177.300 0.073 0.000 1.173 130 P CA 0.663 63.804 63.100 0.069 0.000 0.760 130 P CB 0.598 32.341 31.700 0.070 0.000 0.783 131 A N 4.660 127.511 122.820 0.053 0.000 1.927 131 A HA -0.193 4.127 4.320 0.000 0.000 0.220 131 A C 2.363 179.977 177.584 0.050 0.000 1.185 131 A CA 2.338 54.404 52.037 0.048 0.000 0.639 131 A CB -1.711 17.307 19.000 0.031 0.000 0.820 131 A HN 0.636 nan 8.150 nan 0.000 0.451 132 G N -0.607 108.215 108.800 0.037 0.000 2.422 132 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 132 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 132 G C 1.568 176.485 174.900 0.029 0.000 1.146 132 G CA 0.985 46.096 45.100 0.017 0.000 0.769 132 G HN 0.441 nan 8.290 nan 0.000 0.547 133 L N 0.151 121.420 121.223 0.077 0.000 2.056 133 L HA -0.079 4.262 4.340 0.000 0.000 0.207 133 L C 3.043 180.068 176.870 0.260 0.000 1.078 133 L CA 0.543 55.468 54.840 0.141 0.000 0.749 133 L CB -0.361 41.847 42.059 0.249 0.000 0.901 133 L HN 0.109 nan 8.230 nan 0.000 0.433 134 V N -0.177 119.877 119.914 0.233 0.000 2.287 134 V HA -0.317 3.803 4.120 0.000 0.000 0.248 134 V C 2.583 178.789 176.094 0.186 0.000 1.053 134 V CA 1.801 64.243 62.300 0.238 0.000 1.027 134 V CB -0.678 31.225 31.823 0.134 0.000 0.646 134 V HN 0.431 nan 8.190 nan 0.000 0.447 135 R N -0.058 120.502 120.500 0.101 0.000 2.096 135 R HA -0.099 4.241 4.340 0.000 0.000 0.235 135 R C 2.432 178.749 176.300 0.029 0.000 1.127 135 R CA 1.400 57.530 56.100 0.049 0.000 0.968 135 R CB -0.581 29.728 30.300 0.015 0.000 0.861 135 R HN 0.546 nan 8.270 nan 0.000 0.440 136 A N 0.401 123.226 122.820 0.008 0.000 1.972 136 A HA -0.125 4.195 4.320 0.000 0.000 0.219 136 A C 1.767 179.385 177.584 0.057 0.000 1.169 136 A CA 1.129 53.126 52.037 -0.067 0.000 0.635 136 A CB -0.533 18.326 19.000 -0.234 0.000 0.810 136 A HN 0.259 nan 8.150 nan 0.000 0.446 137 F N -0.248 119.860 119.950 0.264 0.000 2.661 137 F HA 0.118 4.645 4.527 0.001 0.000 0.298 137 F C 2.511 178.336 175.800 0.042 0.000 1.137 137 F CA 0.191 58.333 58.000 0.236 0.000 1.454 137 F CB -0.076 39.011 39.000 0.145 0.000 1.103 137 F HN 0.281 nan 8.300 nan 0.000 0.577 138 A N 1.713 124.605 122.820 0.120 0.000 1.896 138 A HA -0.240 4.080 4.320 0.000 0.000 0.220 138 A C -0.099 177.425 177.584 -0.101 0.000 1.206 138 A CA 2.133 54.172 52.037 0.004 0.000 0.647 138 A CB -2.141 16.838 19.000 -0.036 0.000 0.828 138 A HN 0.235 nan 8.150 nan 0.000 0.455 139 P HA 0.061 nan 4.420 nan 0.000 0.245 139 P C 0.080 177.082 177.300 -0.498 0.000 1.212 139 P CA 0.568 63.381 63.100 -0.479 0.000 0.774 139 P CB -0.188 31.092 31.700 -0.700 0.000 0.999 140 F N -0.400 119.591 119.950 0.067 0.000 2.735 140 F HA 0.311 4.838 4.527 0.000 0.000 0.304 140 F C 1.286 177.122 175.800 0.059 0.000 1.119 140 F CA -0.823 57.222 58.000 0.075 0.000 1.280 140 F CB 0.382 39.452 39.000 0.116 0.000 0.994 140 F HN -0.408 nan 8.300 nan 0.000 0.520 141 R N 2.198 122.786 120.500 0.147 0.000 4.510 141 R HA 0.313 4.654 4.340 0.000 0.000 0.170 141 R C 0.154 176.487 176.300 0.055 0.000 1.906 141 R CA 0.427 56.571 56.100 0.073 0.000 1.492 141 R CB -1.205 29.117 30.300 0.036 0.000 1.383 141 R HN 0.565 nan 8.270 nan 0.000 0.823 142 S N 0.000 115.740 115.700 0.067 0.000 2.498 142 S HA 0.000 4.470 4.470 0.000 0.000 0.327 142 S CA 0.000 nan 58.200 nan 0.000 1.107 142 S CB 0.000 nan 63.200 nan 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517