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 1gzq_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 I N -0.958 119.607 120.570 -0.008 0.000 2.797 1 I HA 0.718 4.889 4.170 0.000 0.000 0.310 1 I C -0.679 175.496 176.117 0.096 0.000 0.990 1 I CA -0.406 60.901 61.300 0.012 0.000 1.228 1 I CB 1.558 39.531 38.000 -0.044 0.000 1.406 1 I HN 0.671 nan 8.210 nan 0.000 0.534 2 Q N 3.192 123.066 119.800 0.122 0.000 2.285 2 Q HA 0.531 4.871 4.340 0.000 0.000 0.269 2 Q C -1.488 174.636 176.000 0.207 0.000 1.030 2 Q CA -0.724 55.205 55.803 0.209 0.000 0.788 2 Q CB 2.725 31.562 28.738 0.164 0.000 1.266 2 Q HN 0.600 nan 8.270 nan 0.000 0.438 3 R N 1.176 121.846 120.500 0.283 0.000 2.480 3 R HA 0.395 4.735 4.340 0.000 0.000 0.306 3 R C -0.471 175.948 176.300 0.199 0.000 0.958 3 R CA -0.647 55.579 56.100 0.210 0.000 0.861 3 R CB 2.189 32.605 30.300 0.193 0.000 1.171 3 R HN 0.446 nan 8.270 nan 0.000 0.445 4 T N 3.944 118.582 114.554 0.138 0.000 2.918 4 T HA 0.211 4.561 4.350 0.000 0.000 0.302 4 T C -2.059 172.660 174.700 0.031 0.000 1.045 4 T CA -1.307 60.837 62.100 0.073 0.000 1.114 4 T CB 0.604 69.520 68.868 0.080 0.000 0.965 4 T HN 0.338 nan 8.240 nan 0.000 0.540 5 P HA 0.265 nan 4.420 nan 0.000 0.279 5 P C -0.965 176.358 177.300 0.038 0.000 1.239 5 P CA -0.550 62.549 63.100 -0.002 0.000 0.789 5 P CB 0.688 32.215 31.700 -0.288 0.000 0.933 6 K N 3.393 123.856 120.400 0.104 0.000 2.205 6 K HA 0.421 4.741 4.320 0.000 0.000 0.279 6 K C -0.680 175.979 176.600 0.098 0.000 1.027 6 K CA -0.560 55.788 56.287 0.101 0.000 0.932 6 K CB 0.256 32.833 32.500 0.129 0.000 1.032 6 K HN 0.435 nan 8.250 nan 0.000 0.466 7 I N 4.299 124.926 120.570 0.094 0.000 2.418 7 I HA 0.199 4.369 4.170 0.000 0.000 0.287 7 I C -0.750 175.466 176.117 0.164 0.000 1.008 7 I CA -0.678 60.685 61.300 0.105 0.000 1.104 7 I CB 1.949 39.979 38.000 0.051 0.000 1.264 7 I HN 0.553 nan 8.210 nan 0.000 0.438 8 Q N 5.606 125.558 119.800 0.253 0.000 2.321 8 Q HA 0.640 4.980 4.340 0.000 0.000 0.270 8 Q C -1.295 174.956 176.000 0.418 0.000 1.032 8 Q CA -0.833 55.157 55.803 0.312 0.000 0.784 8 Q CB 3.507 32.434 28.738 0.314 0.000 1.264 8 Q HN 0.383 nan 8.270 nan 0.000 0.448 9 V N 3.372 123.517 119.914 0.385 0.000 2.513 9 V HA 0.651 4.771 4.120 0.000 0.000 0.299 9 V C -1.047 175.370 176.094 0.537 0.000 1.035 9 V CA -0.696 61.813 62.300 0.349 0.000 0.889 9 V CB 0.664 32.653 31.823 0.276 0.000 0.988 9 V HN 0.754 nan 8.190 nan 0.000 0.440 10 Y N 1.210 121.630 120.300 0.199 0.000 2.641 10 Y HA 0.736 5.286 4.550 0.000 0.000 0.333 10 Y C -0.418 175.536 175.900 0.090 0.000 1.174 10 Y CA -1.345 56.908 58.100 0.255 0.000 1.057 10 Y CB 0.966 39.527 38.460 0.168 0.000 1.322 10 Y HN 0.571 nan 8.280 nan 0.000 0.457 11 S N 1.433 117.312 115.700 0.298 0.000 2.565 11 S HA 0.442 4.912 4.470 0.000 0.000 0.290 11 S C 0.756 175.486 174.600 0.218 0.000 1.150 11 S CA -0.672 57.611 58.200 0.140 0.000 1.058 11 S CB 2.170 65.563 63.200 0.322 0.000 1.032 11 S HN 1.023 nan 8.310 nan 0.000 0.510 12 R N 0.797 121.370 120.500 0.121 0.000 2.096 12 R HA -0.065 4.275 4.340 0.000 0.000 0.235 12 R C 0.119 176.292 176.300 -0.212 0.000 1.127 12 R CA 1.274 57.341 56.100 -0.055 0.000 0.968 12 R CB -0.098 30.108 30.300 -0.156 0.000 0.861 12 R HN 0.770 nan 8.270 nan 0.000 0.440 13 H N -0.633 118.560 119.070 0.206 0.000 2.771 13 H HA 0.346 4.902 4.556 0.000 0.000 0.367 13 H C -2.341 173.098 175.328 0.185 0.000 1.172 13 H CA -2.524 53.621 56.048 0.162 0.000 1.186 13 H CB 1.517 31.354 29.762 0.126 0.000 1.790 13 H HN 0.080 nan 8.280 nan 0.000 0.556 14 P HA 0.059 nan 4.420 nan 0.000 0.268 14 P C -0.461 176.979 177.300 0.233 0.000 1.205 14 P CA -0.235 62.999 63.100 0.224 0.000 0.771 14 P CB 0.426 32.218 31.700 0.153 0.000 0.858 15 A N 2.810 125.793 122.820 0.271 0.000 2.520 15 A HA 0.131 4.451 4.320 0.000 0.000 0.245 15 A C 0.443 178.116 177.584 0.149 0.000 1.072 15 A CA 0.230 52.437 52.037 0.283 0.000 0.761 15 A CB -0.514 18.696 19.000 0.350 0.000 1.004 15 A HN 0.666 nan 8.150 nan 0.000 0.499 16 E N 3.589 123.847 120.200 0.097 0.000 2.542 16 E HA 0.106 4.456 4.350 0.000 0.000 0.298 16 E C -1.011 175.597 176.600 0.013 0.000 0.980 16 E CA -0.739 55.689 56.400 0.045 0.000 0.792 16 E CB 0.368 30.081 29.700 0.022 0.000 1.463 16 E HN 0.767 nan 8.360 nan 0.000 0.389 17 N N 2.745 121.465 118.700 0.033 0.000 2.217 17 N HA -0.048 4.692 4.740 0.000 0.000 0.268 17 N C 0.955 176.459 175.510 -0.011 0.000 1.290 17 N CA 2.037 55.100 53.050 0.022 0.000 0.831 17 N CB 1.086 39.596 38.487 0.039 0.000 1.057 17 N HN 0.959 nan 8.380 nan 0.000 0.481 18 G N 1.870 110.650 108.800 -0.034 0.000 2.659 18 G HA2 -0.294 3.666 3.960 0.000 0.000 0.212 18 G HA3 -0.294 3.666 3.960 0.000 0.000 0.212 18 G C 0.216 175.069 174.900 -0.078 0.000 1.226 18 G CA 0.202 45.275 45.100 -0.045 0.000 0.739 18 G HN 0.650 nan 8.290 nan 0.000 0.528 19 K N 1.830 122.179 120.400 -0.085 0.000 2.350 19 K HA 0.510 4.830 4.320 0.000 0.000 0.279 19 K C 0.544 177.039 176.600 -0.175 0.000 1.027 19 K CA 0.453 56.675 56.287 -0.107 0.000 0.969 19 K CB 0.674 33.123 32.500 -0.086 0.000 0.954 19 K HN 0.264 nan 8.250 nan 0.000 0.474 20 S N 2.730 118.325 115.700 -0.175 0.000 2.564 20 S HA 0.090 4.560 4.470 0.000 0.000 0.278 20 S C -0.227 174.227 174.600 -0.243 0.000 1.333 20 S CA -0.474 57.580 58.200 -0.244 0.000 1.048 20 S CB 0.391 63.472 63.200 -0.197 0.000 0.900 20 S HN 0.767 nan 8.310 nan 0.000 0.505 21 N N 1.698 120.184 118.700 -0.356 0.000 3.566 21 N HA 0.565 5.305 4.740 0.000 0.000 0.354 21 N C -1.935 173.517 175.510 -0.096 0.000 1.632 21 N CA -0.488 52.486 53.050 -0.126 0.000 0.690 21 N CB 0.702 39.061 38.487 -0.213 0.000 2.273 21 N HN 0.538 nan 8.380 nan 0.000 0.643 22 F N 0.755 120.900 119.950 0.324 0.000 2.588 22 F HA 0.419 4.946 4.527 0.000 0.000 0.318 22 F C -0.631 175.185 175.800 0.026 0.000 1.155 22 F CA -0.661 57.488 58.000 0.249 0.000 0.967 22 F CB 1.495 40.557 39.000 0.104 0.000 1.236 22 F HN 0.197 nan 8.300 nan 0.000 0.455 23 L N 5.289 126.347 121.223 -0.274 0.000 2.289 23 L HA 0.569 4.909 4.340 0.000 0.000 0.285 23 L C -0.882 175.744 176.870 -0.407 0.000 1.049 23 L CA -0.120 54.197 54.840 -0.871 0.000 0.804 23 L CB 0.731 41.864 42.059 -1.544 0.000 1.195 23 L HN 0.496 nan 8.230 nan 0.000 0.428 24 N N 3.723 122.106 118.700 -0.528 0.000 2.258 24 N HA 0.376 5.116 4.740 0.000 0.000 0.299 24 N C -1.680 173.591 175.510 -0.399 0.000 1.047 24 N CA -0.397 52.345 53.050 -0.514 0.000 0.814 24 N CB 2.057 39.877 38.487 -1.112 0.000 1.413 24 N HN 0.580 nan 8.380 nan 0.000 0.478 25 c N 3.527 122.092 118.600 -0.058 0.000 2.386 25 c HA 0.378 4.948 4.570 0.000 0.000 0.318 25 c C -0.914 173.358 174.090 0.302 0.000 1.128 25 c CA -0.700 55.692 56.329 0.104 0.000 1.438 25 c CB -1.347 41.202 42.510 0.064 0.000 1.987 25 c HN 0.711 nan 8.230 nan 0.000 0.426 26 Y N 6.155 126.619 120.300 0.273 0.000 2.367 26 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 26 Y C 0.021 176.088 175.900 0.278 0.000 0.979 26 Y CA -0.282 58.017 58.100 0.332 0.000 1.161 26 Y CB 1.214 39.917 38.460 0.405 0.000 1.155 26 Y HN 0.656 nan 8.280 nan 0.000 0.503 27 V N 4.017 123.888 119.914 -0.071 0.000 2.555 27 V HA 0.968 5.088 4.120 0.000 0.000 0.302 27 V C -0.750 175.357 176.094 0.022 0.000 1.038 27 V CA 0.038 62.330 62.300 -0.012 0.000 0.887 27 V CB 1.132 32.926 31.823 -0.048 0.000 0.991 27 V HN 0.880 nan 8.190 nan 0.000 0.434 28 S N 2.128 117.928 115.700 0.166 0.000 2.688 28 S HA 0.841 5.311 4.470 0.000 0.000 0.275 28 S C 0.714 175.496 174.600 0.303 0.000 1.175 28 S CA -0.005 58.343 58.200 0.246 0.000 0.818 28 S CB 0.935 64.162 63.200 0.045 0.000 1.157 28 S HN 2.618 nan 8.310 nan 0.000 0.482 29 G N 0.285 109.187 108.800 0.171 0.000 2.168 29 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 29 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 29 G C -0.187 174.819 174.900 0.177 0.000 0.997 29 G CA 0.781 45.962 45.100 0.136 0.000 0.708 29 G HN 1.594 nan 8.290 nan 0.000 0.520 30 F N -0.962 119.050 119.950 0.104 0.000 2.440 30 F HA 0.910 5.437 4.527 0.000 0.000 0.328 30 F C 0.139 176.122 175.800 0.305 0.000 1.070 30 F CA -1.916 56.119 58.000 0.058 0.000 1.011 30 F CB 1.391 40.246 39.000 -0.241 0.000 1.226 30 F HN 0.205 nan 8.300 nan 0.000 0.491 31 H N 1.061 120.387 119.070 0.427 0.000 3.151 31 H HA 0.280 4.836 4.556 0.000 0.000 0.333 31 H C -3.129 172.493 175.328 0.491 0.000 1.093 31 H CA -1.418 54.912 56.048 0.469 0.000 1.342 31 H CB 2.922 32.822 29.762 0.230 0.000 1.983 31 H HN 0.518 nan 8.280 nan 0.000 0.503 32 P HA 0.013 nan 4.420 nan 0.000 0.274 32 P C 0.740 178.141 177.300 0.169 0.000 1.260 32 P CA 0.022 63.187 63.100 0.108 0.000 0.793 32 P CB 0.977 32.731 31.700 0.090 0.000 1.048 33 S N -1.320 114.171 115.700 -0.349 0.000 2.402 33 S HA -0.143 4.327 4.470 0.000 0.000 0.229 33 S C 0.738 175.318 174.600 -0.034 0.000 1.021 33 S CA 0.679 58.534 58.200 -0.574 0.000 0.974 33 S CB -1.264 61.063 63.200 -1.455 0.000 0.800 33 S HN 0.562 nan 8.310 nan 0.000 0.484 34 D N 1.086 121.451 120.400 -0.059 0.000 2.581 34 D HA 0.297 4.937 4.640 0.000 0.000 0.238 34 D C -0.440 175.879 176.300 0.032 0.000 1.145 34 D CA 0.595 54.576 54.000 -0.031 0.000 0.866 34 D CB -0.030 40.731 40.800 -0.065 0.000 1.151 34 D HN 0.491 nan 8.370 nan 0.000 0.500 35 I N 1.813 122.377 120.570 -0.009 0.000 3.021 35 I HA 0.353 4.523 4.170 0.000 0.000 0.305 35 I C -1.943 174.109 176.117 -0.108 0.000 1.434 35 I CA -0.833 60.426 61.300 -0.068 0.000 0.969 35 I CB 1.948 39.797 38.000 -0.253 0.000 1.328 35 I HN 0.453 nan 8.210 nan 0.000 0.486 36 E N 4.500 124.604 120.200 -0.159 0.000 2.260 36 E HA 0.665 5.015 4.350 0.000 0.000 0.266 36 E C -2.214 174.212 176.600 -0.291 0.000 0.887 36 E CA -0.463 55.830 56.400 -0.178 0.000 0.777 36 E CB 2.068 31.694 29.700 -0.123 0.000 1.205 36 E HN 0.354 nan 8.360 nan 0.000 0.414 37 V N 3.841 123.477 119.914 -0.463 0.000 2.735 37 V HA 0.586 4.706 4.120 0.000 0.000 0.310 37 V C -0.831 174.942 176.094 -0.535 0.000 1.061 37 V CA -0.832 61.062 62.300 -0.677 0.000 0.913 37 V CB 2.102 33.090 31.823 -1.390 0.000 1.005 37 V HN 0.786 nan 8.190 nan 0.000 0.428 38 D N 3.034 123.232 120.400 -0.336 0.000 2.819 38 D HA 0.518 5.158 4.640 0.000 0.000 0.232 38 D C -1.029 175.197 176.300 -0.122 0.000 1.160 38 D CA -0.334 53.561 54.000 -0.175 0.000 0.858 38 D CB 2.908 43.643 40.800 -0.107 0.000 1.610 38 D HN 0.296 nan 8.370 nan 0.000 0.481 39 L N 2.141 123.330 121.223 -0.056 0.000 2.275 39 L HA 0.476 4.816 4.340 0.000 0.000 0.288 39 L C -0.091 176.781 176.870 0.003 0.000 1.046 39 L CA -0.613 54.211 54.840 -0.028 0.000 0.805 39 L CB 0.920 42.965 42.059 -0.024 0.000 1.193 39 L HN 0.128 nan 8.230 nan 0.000 0.426 40 L N 3.449 124.685 121.223 0.021 0.000 2.334 40 L HA 0.598 4.938 4.340 0.000 0.000 0.270 40 L C -0.239 176.651 176.870 0.034 0.000 1.018 40 L CA -0.808 54.043 54.840 0.019 0.000 0.811 40 L CB 1.741 43.800 42.059 -0.000 0.000 1.271 40 L HN 0.502 nan 8.230 nan 0.000 0.443 41 K N 1.859 122.235 120.400 -0.040 0.000 2.579 41 K HA 0.260 4.580 4.320 0.000 0.000 0.250 41 K C -0.568 175.931 176.600 -0.168 0.000 0.952 41 K CA -0.479 55.683 56.287 -0.207 0.000 0.857 41 K CB 0.690 33.099 32.500 -0.152 0.000 1.123 41 K HN 0.690 nan 8.250 nan 0.000 0.433 42 N N 3.013 121.600 118.700 -0.189 0.000 2.708 42 N HA -0.235 4.505 4.740 0.000 0.000 0.249 42 N C 0.543 176.017 175.510 -0.059 0.000 1.097 42 N CA 1.558 54.544 53.050 -0.107 0.000 0.710 42 N CB -1.098 37.327 38.487 -0.103 0.000 1.032 42 N HN 1.116 nan 8.380 nan 0.000 0.551 43 G N -1.130 107.642 108.800 -0.046 0.000 2.195 43 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 43 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 43 G C -0.331 174.553 174.900 -0.026 0.000 0.984 43 G CA 0.365 45.448 45.100 -0.028 0.000 0.633 43 G HN 0.403 nan 8.290 nan 0.000 0.525 44 E N 1.379 121.560 120.200 -0.032 0.000 2.115 44 E HA 0.304 4.654 4.350 0.000 0.000 0.282 44 E C 0.885 177.476 176.600 -0.014 0.000 0.987 44 E CA -0.665 55.721 56.400 -0.022 0.000 0.797 44 E CB 0.800 30.486 29.700 -0.022 0.000 1.086 44 E HN 0.757 nan 8.360 nan 0.000 0.397 45 R N 3.223 123.715 120.500 -0.013 0.000 2.480 45 R HA 0.109 4.449 4.340 0.000 0.000 0.303 45 R C 0.237 176.539 176.300 0.003 0.000 0.985 45 R CA -0.084 56.011 56.100 -0.009 0.000 1.051 45 R CB -0.168 30.121 30.300 -0.018 0.000 0.935 45 R HN 0.380 nan 8.270 nan 0.000 0.410 46 I N 2.674 123.254 120.570 0.015 0.000 2.813 46 I HA -0.113 4.058 4.170 0.000 0.000 0.287 46 I C 1.427 177.555 176.117 0.018 0.000 1.196 46 I CA 0.193 61.510 61.300 0.028 0.000 1.421 46 I CB 0.704 38.731 38.000 0.045 0.000 1.365 46 I HN 0.802 nan 8.210 nan 0.000 0.591 47 E N 3.770 123.981 120.200 0.019 0.000 2.030 47 E HA -0.043 4.307 4.350 0.000 0.000 0.189 47 E C 0.295 176.902 176.600 0.011 0.000 0.974 47 E CA 1.288 57.697 56.400 0.013 0.000 0.807 47 E CB 0.198 29.905 29.700 0.012 0.000 0.771 47 E HN 0.255 nan 8.360 nan 0.000 0.451 48 K N 0.377 120.781 120.400 0.007 0.000 2.183 48 K HA 0.290 4.610 4.320 0.000 0.000 0.272 48 K C -1.459 175.127 176.600 -0.024 0.000 1.113 48 K CA -0.150 56.134 56.287 -0.005 0.000 0.949 48 K CB 0.883 33.380 32.500 -0.005 0.000 1.365 48 K HN -0.080 nan 8.250 nan 0.000 0.420 49 V N 2.750 122.649 119.914 -0.025 0.000 2.487 49 V HA 0.314 4.434 4.120 0.000 0.000 0.298 49 V C -0.130 175.892 176.094 -0.119 0.000 1.028 49 V CA -0.981 61.283 62.300 -0.059 0.000 0.860 49 V CB 1.949 33.795 31.823 0.038 0.000 0.991 49 V HN 0.568 nan 8.190 nan 0.000 0.427 50 E N 3.967 123.937 120.200 -0.383 0.000 2.250 50 E HA 0.627 4.977 4.350 0.000 0.000 0.269 50 E C -0.649 175.668 176.600 -0.471 0.000 1.018 50 E CA -0.545 55.563 56.400 -0.486 0.000 0.873 50 E CB 1.212 30.454 29.700 -0.763 0.000 1.134 50 E HN 0.887 nan 8.360 nan 0.000 0.403 51 H N -1.638 117.174 119.070 -0.430 0.000 3.016 51 H HA 0.426 4.982 4.556 0.000 0.000 0.362 51 H C -1.053 174.157 175.328 -0.196 0.000 1.233 51 H CA -1.075 54.669 56.048 -0.507 0.000 1.124 51 H CB 0.770 29.736 29.762 -1.328 0.000 1.850 51 H HN 0.514 nan 8.280 nan 0.000 0.549 52 S N 1.424 117.095 115.700 -0.049 0.000 2.603 52 S HA 0.134 4.604 4.470 0.000 0.000 0.268 52 S C -0.142 174.434 174.600 -0.040 0.000 1.317 52 S CA -0.722 57.467 58.200 -0.019 0.000 1.012 52 S CB 0.857 64.116 63.200 0.099 0.000 0.926 52 S HN 0.573 nan 8.310 nan 0.000 0.539 53 D N 0.690 121.060 120.400 -0.051 0.000 2.382 53 D HA 0.193 4.833 4.640 0.000 0.000 0.240 53 D C 0.313 176.611 176.300 -0.003 0.000 1.146 53 D CA -0.324 53.659 54.000 -0.028 0.000 0.897 53 D CB 0.350 41.128 40.800 -0.037 0.000 1.197 53 D HN 0.523 nan 8.370 nan 0.000 0.432 54 L N 1.244 122.478 121.223 0.019 0.000 2.506 54 L HA 0.150 4.491 4.340 0.000 0.000 0.281 54 L C 0.194 177.021 176.870 -0.072 0.000 1.228 54 L CA 1.040 55.885 54.840 0.007 0.000 0.850 54 L CB 0.587 42.664 42.059 0.029 0.000 1.110 54 L HN 0.292 nan 8.230 nan 0.000 0.496 55 S N 2.695 118.275 115.700 -0.200 0.000 2.656 55 S HA 0.852 5.322 4.470 0.000 0.000 0.273 55 S C -1.277 173.103 174.600 -0.367 0.000 1.168 55 S CA -0.389 57.549 58.200 -0.435 0.000 0.817 55 S CB 0.810 63.601 63.200 -0.681 0.000 1.146 55 S HN 0.628 nan 8.310 nan 0.000 0.475 56 F N -0.641 119.167 119.950 -0.237 0.000 2.662 56 F HA 0.821 5.348 4.527 0.000 0.000 0.312 56 F C -0.126 175.738 175.800 0.106 0.000 1.113 56 F CA -0.992 56.930 58.000 -0.131 0.000 0.951 56 F CB 0.896 39.721 39.000 -0.292 0.000 1.344 56 F HN 0.409 nan 8.300 nan 0.000 0.462 57 S N 0.280 116.200 115.700 0.366 0.000 2.671 57 S HA 0.262 4.732 4.470 0.000 0.000 0.272 57 S C 0.762 175.363 174.600 0.003 0.000 1.174 57 S CA -0.720 57.587 58.200 0.178 0.000 1.004 57 S CB 1.154 64.415 63.200 0.101 0.000 1.077 57 S HN 0.659 nan 8.310 nan 0.000 0.553 58 K N 1.655 121.974 120.400 -0.134 0.000 2.147 58 K HA -0.081 4.239 4.320 0.000 0.000 0.205 58 K C 1.103 177.385 176.600 -0.530 0.000 1.049 58 K CA 1.340 57.422 56.287 -0.342 0.000 0.936 58 K CB -0.504 31.864 32.500 -0.220 0.000 0.722 58 K HN 0.642 nan 8.250 nan 0.000 0.446 59 D N -1.046 119.198 120.400 -0.260 0.000 2.352 59 D HA -0.142 4.498 4.640 0.000 0.000 0.232 59 D C -0.242 176.048 176.300 -0.018 0.000 1.055 59 D CA -0.151 53.761 54.000 -0.147 0.000 0.891 59 D CB -0.476 40.306 40.800 -0.030 0.000 0.897 59 D HN 0.454 nan 8.370 nan 0.000 0.529 60 W N -0.002 121.231 121.300 -0.110 0.000 2.062 60 W HA -0.282 4.378 4.660 0.000 0.000 0.257 60 W C 0.261 176.508 176.519 -0.454 0.000 1.024 60 W CA 0.468 57.607 57.345 -0.343 0.000 0.471 60 W CB -2.598 26.616 29.460 -0.410 0.000 2.039 60 W HN 0.219 nan 8.180 nan 0.000 1.321 61 S N 0.736 116.396 115.700 -0.066 0.000 2.548 61 S HA 0.592 5.062 4.470 0.000 0.000 0.277 61 S C -0.041 174.404 174.600 -0.258 0.000 1.315 61 S CA -0.768 57.349 58.200 -0.139 0.000 1.050 61 S CB 0.683 63.885 63.200 0.003 0.000 0.918 61 S HN 0.074 nan 8.310 nan 0.000 0.497 62 F N 2.147 121.897 119.950 -0.332 0.000 2.444 62 F HA 0.500 5.027 4.527 0.000 0.000 0.331 62 F C 0.413 175.820 175.800 -0.655 0.000 1.167 62 F CA -0.374 57.276 58.000 -0.582 0.000 1.262 62 F CB 0.370 38.792 39.000 -0.964 0.000 1.196 62 F HN 0.780 nan 8.300 nan 0.000 0.583 63 Y N -0.886 119.360 120.300 -0.090 0.000 2.581 63 Y HA 0.834 5.384 4.550 0.000 0.000 0.337 63 Y C -2.069 173.917 175.900 0.145 0.000 1.108 63 Y CA -1.982 56.116 58.100 -0.003 0.000 1.033 63 Y CB 1.179 39.573 38.460 -0.109 0.000 1.318 63 Y HN 0.479 nan 8.280 nan 0.000 0.459 64 L N 2.926 124.317 121.223 0.280 0.000 2.506 64 L HA 0.544 4.884 4.340 0.000 0.000 0.257 64 L C -1.794 175.295 176.870 0.364 0.000 0.964 64 L CA -1.049 53.980 54.840 0.316 0.000 0.836 64 L CB 2.647 44.959 42.059 0.421 0.000 1.384 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 1.778 123.240 121.223 0.398 0.000 2.333 65 L HA 0.586 4.926 4.340 0.000 0.000 0.280 65 L C -1.611 175.487 176.870 0.381 0.000 1.004 65 L CA 0.019 55.135 54.840 0.460 0.000 0.820 65 L CB 1.141 43.447 42.059 0.412 0.000 1.247 65 L HN 0.294 nan 8.230 nan 0.000 0.416 66 Y N 5.624 126.098 120.300 0.291 0.000 2.364 66 Y HA 0.652 5.202 4.550 0.000 0.000 0.340 66 Y C -0.626 175.412 175.900 0.230 0.000 0.975 66 Y CA -0.266 57.965 58.100 0.217 0.000 1.089 66 Y CB 1.574 40.078 38.460 0.074 0.000 1.192 66 Y HN 0.625 nan 8.280 nan 0.000 0.454 67 Y N -0.693 119.669 120.300 0.103 0.000 2.705 67 Y HA 0.829 5.379 4.550 0.000 0.000 0.332 67 Y C -1.077 174.868 175.900 0.074 0.000 1.221 67 Y CA -1.584 56.536 58.100 0.033 0.000 1.059 67 Y CB 1.788 40.249 38.460 0.001 0.000 1.298 67 Y HN 0.487 nan 8.280 nan 0.000 0.459 68 T N 0.434 115.076 114.554 0.146 0.000 3.225 68 T HA 0.196 4.546 4.350 0.000 0.000 0.356 68 T C -1.786 172.998 174.700 0.140 0.000 1.460 68 T CA -0.659 61.488 62.100 0.078 0.000 1.126 68 T CB 1.268 70.112 68.868 -0.040 0.000 1.321 68 T HN 0.992 nan 8.240 nan 0.000 0.478 69 E N 3.132 123.339 120.200 0.012 0.000 2.414 69 E HA 0.474 4.824 4.350 0.000 0.000 0.263 69 E C -0.744 175.797 176.600 -0.098 0.000 1.000 69 E CA -0.136 55.992 56.400 -0.455 0.000 0.914 69 E CB 0.298 29.718 29.700 -0.467 0.000 0.948 69 E HN 0.450 nan 8.360 nan 0.000 0.444 70 F N 0.537 120.237 119.950 -0.416 0.000 2.713 70 F HA 0.462 4.989 4.527 0.000 0.000 0.311 70 F C -1.602 174.035 175.800 -0.272 0.000 1.141 70 F CA -1.114 56.697 58.000 -0.314 0.000 0.939 70 F CB 1.336 40.069 39.000 -0.444 0.000 1.325 70 F HN 0.114 nan 8.300 nan 0.000 0.453 71 T N 3.428 117.697 114.554 -0.475 0.000 2.809 71 T HA 0.547 4.897 4.350 0.000 0.000 0.296 71 T C -2.912 171.541 174.700 -0.411 0.000 1.015 71 T CA -1.193 60.611 62.100 -0.495 0.000 0.954 71 T CB 1.377 70.129 68.868 -0.194 0.000 0.950 71 T HN 0.364 nan 8.240 nan 0.000 0.450 72 P HA 0.334 nan 4.420 nan 0.000 0.281 72 P C -0.024 177.325 177.300 0.083 0.000 1.252 72 P CA -0.378 62.681 63.100 -0.068 0.000 0.778 72 P CB 0.624 32.328 31.700 0.008 0.000 0.895 73 T N -1.781 112.896 114.554 0.205 0.000 2.938 73 T HA 0.292 4.642 4.350 0.000 0.000 0.285 73 T C 1.132 175.920 174.700 0.147 0.000 1.028 73 T CA -0.670 61.509 62.100 0.133 0.000 1.005 73 T CB 1.241 70.178 68.868 0.115 0.000 1.157 73 T HN 0.380 nan 8.240 nan 0.000 0.550 74 E N 0.086 120.343 120.200 0.094 0.000 2.118 74 E HA -0.146 4.204 4.350 0.000 0.000 0.195 74 E C 0.969 177.623 176.600 0.091 0.000 0.992 74 E CA 1.058 57.506 56.400 0.079 0.000 0.804 74 E CB 0.134 29.863 29.700 0.049 0.000 0.741 74 E HN 0.316 nan 8.360 nan 0.000 0.458 75 K N 0.218 120.673 120.400 0.092 0.000 2.220 75 K HA 0.132 4.452 4.320 0.000 0.000 0.265 75 K C -0.775 175.896 176.600 0.118 0.000 0.988 75 K CA -0.197 56.140 56.287 0.083 0.000 1.369 75 K CB 0.279 32.805 32.500 0.044 0.000 2.234 75 K HN -0.050 nan 8.250 nan 0.000 0.900 76 D N 1.916 122.341 120.400 0.042 0.000 4.693 76 D HA -0.134 4.506 4.640 0.000 0.000 0.242 76 D C -1.116 175.145 176.300 -0.065 0.000 1.084 76 D CA 0.710 54.671 54.000 -0.066 0.000 1.227 76 D CB -0.350 40.437 40.800 -0.022 0.000 0.779 76 D HN 0.343 nan 8.370 nan 0.000 0.380 77 E N 1.793 121.929 120.200 -0.107 0.000 2.130 77 E HA 0.325 4.675 4.350 0.000 0.000 0.284 77 E C -0.242 176.312 176.600 -0.077 0.000 1.018 77 E CA -0.351 56.061 56.400 0.020 0.000 0.817 77 E CB 0.763 30.480 29.700 0.029 0.000 1.078 77 E HN 0.269 nan 8.360 nan 0.000 0.396 78 Y N 1.452 121.907 120.300 0.258 0.000 2.419 78 Y HA 0.657 5.207 4.550 0.000 0.000 0.328 78 Y C 0.494 176.489 175.900 0.159 0.000 1.162 78 Y CA -0.598 57.597 58.100 0.158 0.000 1.174 78 Y CB 1.714 40.208 38.460 0.056 0.000 1.228 78 Y HN 0.581 nan 8.280 nan 0.000 0.473 79 A N 0.284 123.236 122.820 0.219 0.000 2.557 79 A HA 0.695 5.015 4.320 0.000 0.000 0.292 79 A C -1.889 175.736 177.584 0.069 0.000 1.139 79 A CA -0.723 51.402 52.037 0.147 0.000 0.665 79 A CB 1.075 20.134 19.000 0.098 0.000 1.285 79 A HN 0.804 nan 8.150 nan 0.000 0.433 80 c N 0.256 118.881 118.600 0.042 0.000 2.482 80 c HA 0.853 5.423 4.570 0.000 0.000 0.317 80 c C -0.242 173.825 174.090 -0.039 0.000 1.197 80 c CA -0.447 55.874 56.329 -0.015 0.000 1.432 80 c CB 0.739 43.245 42.510 -0.008 0.000 2.062 80 c HN 0.940 nan 8.230 nan 0.000 0.471 81 R N 4.447 124.897 120.500 -0.084 0.000 2.494 81 R HA 0.826 5.167 4.340 0.000 0.000 0.305 81 R C -1.771 174.443 176.300 -0.143 0.000 0.959 81 R CA -0.339 55.708 56.100 -0.089 0.000 0.864 81 R CB 1.509 31.765 30.300 -0.073 0.000 1.159 81 R HN 0.634 nan 8.270 nan 0.000 0.446 82 V N 4.258 124.099 119.914 -0.122 0.000 2.656 82 V HA 0.428 4.549 4.120 0.000 0.000 0.307 82 V C -0.668 175.363 176.094 -0.105 0.000 1.051 82 V CA -1.017 61.189 62.300 -0.156 0.000 0.893 82 V CB 2.068 33.786 31.823 -0.174 0.000 0.999 82 V HN 0.806 nan 8.190 nan 0.000 0.426 83 N N 3.058 121.693 118.700 -0.108 0.000 2.342 83 N HA 0.532 5.272 4.740 0.000 0.000 0.293 83 N C -1.270 174.229 175.510 -0.019 0.000 1.026 83 N CA -0.420 52.593 53.050 -0.061 0.000 0.857 83 N CB 2.005 40.449 38.487 -0.073 0.000 1.256 83 N HN 0.882 nan 8.380 nan 0.000 0.484 84 H N 0.834 119.840 119.070 -0.106 0.000 3.079 84 H HA 0.053 4.609 4.556 0.000 0.000 0.356 84 H C 0.155 175.459 175.328 -0.040 0.000 1.221 84 H CA -0.428 55.562 56.048 -0.095 0.000 1.185 84 H CB 1.958 31.641 29.762 -0.132 0.000 1.882 84 H HN 0.241 nan 8.280 nan 0.000 0.543 85 V N 3.682 123.215 119.914 -0.634 0.000 2.764 85 V HA -0.236 3.885 4.120 0.000 0.000 0.261 85 V C 1.920 177.944 176.094 -0.116 0.000 1.108 85 V CA 3.133 65.233 62.300 -0.333 0.000 1.129 85 V CB -0.675 30.944 31.823 -0.341 0.000 0.701 85 V HN 0.873 nan 8.190 nan 0.000 0.495 86 T N -2.646 111.946 114.554 0.063 0.000 3.065 86 T HA 0.228 4.578 4.350 0.000 0.000 0.252 86 T C 0.516 175.282 174.700 0.110 0.000 1.099 86 T CA 0.041 62.243 62.100 0.171 0.000 1.063 86 T CB -0.227 68.827 68.868 0.310 0.000 0.948 86 T HN 0.373 nan 8.240 nan 0.000 0.506 87 L N 2.829 124.104 121.223 0.087 0.000 2.280 87 L HA 0.422 4.763 4.340 0.000 0.000 0.287 87 L C 1.564 178.443 176.870 0.016 0.000 1.023 87 L CA -0.709 54.160 54.840 0.047 0.000 0.819 87 L CB 1.563 43.646 42.059 0.041 0.000 1.212 87 L HN 0.176 nan 8.230 nan 0.000 0.420 88 S N 1.866 117.574 115.700 0.013 0.000 2.469 88 S HA -0.114 4.356 4.470 0.000 0.000 0.238 88 S C 0.492 175.089 174.600 -0.004 0.000 0.998 88 S CA 0.481 58.682 58.200 0.002 0.000 0.957 88 S CB -0.229 62.973 63.200 0.005 0.000 0.764 88 S HN 0.770 nan 8.310 nan 0.000 0.514 89 Q N -0.820 118.979 119.800 -0.002 0.000 2.435 89 Q HA 0.595 4.935 4.340 0.000 0.000 0.282 89 Q C -3.512 172.482 176.000 -0.010 0.000 1.020 89 Q CA -2.493 53.305 55.803 -0.008 0.000 0.820 89 Q CB 0.501 29.235 28.738 -0.006 0.000 1.436 89 Q HN -0.056 nan 8.270 nan 0.000 0.395 90 P HA -0.062 nan 4.420 nan 0.000 0.266 90 P C -1.257 176.031 177.300 -0.020 0.000 1.186 90 P CA 0.198 63.282 63.100 -0.027 0.000 0.767 90 P CB 0.411 32.091 31.700 -0.033 0.000 0.820 91 K N 2.954 123.338 120.400 -0.026 0.000 2.292 91 K HA 0.437 4.758 4.320 0.000 0.000 0.257 91 K C -1.051 175.538 176.600 -0.018 0.000 0.940 91 K CA -0.563 55.715 56.287 -0.015 0.000 0.811 91 K CB 0.688 33.181 32.500 -0.012 0.000 1.120 91 K HN 0.265 nan 8.250 nan 0.000 0.428 92 I N 5.125 125.694 120.570 -0.003 0.000 2.362 92 I HA 0.256 4.426 4.170 0.000 0.000 0.289 92 I C -0.587 175.545 176.117 0.026 0.000 0.994 92 I CA -0.909 60.394 61.300 0.006 0.000 1.158 92 I CB 1.428 39.433 38.000 0.008 0.000 1.315 92 I HN 0.323 nan 8.210 nan 0.000 0.451 93 V N 7.154 127.091 119.914 0.040 0.000 2.326 93 V HA 0.305 4.425 4.120 0.000 0.000 0.281 93 V C 0.449 176.604 176.094 0.102 0.000 1.015 93 V CA -1.009 61.332 62.300 0.067 0.000 0.823 93 V CB 1.259 33.128 31.823 0.076 0.000 1.009 93 V HN 0.634 nan 8.190 nan 0.000 0.436 94 K N 3.046 123.510 120.400 0.106 0.000 2.276 94 K HA 0.165 4.486 4.320 0.000 0.000 0.259 94 K C -0.470 176.265 176.600 0.226 0.000 1.001 94 K CA -0.398 55.979 56.287 0.151 0.000 0.927 94 K CB 1.061 33.624 32.500 0.105 0.000 0.969 94 K HN 0.663 nan 8.250 nan 0.000 0.490 95 W N 3.524 124.879 121.300 0.092 0.000 2.358 95 W HA 0.100 4.760 4.660 -0.000 0.000 0.307 95 W C -0.806 175.782 176.519 0.115 0.000 1.203 95 W CA -0.421 56.984 57.345 0.101 0.000 1.279 95 W CB 0.489 30.010 29.460 0.102 0.000 1.264 95 W HN 0.414 nan 8.180 nan 0.000 0.474 96 D N 5.604 125.810 120.400 -0.323 0.000 2.392 96 D HA 0.192 4.832 4.640 0.000 0.000 0.228 96 D C 1.154 177.074 176.300 -0.633 0.000 1.074 96 D CA -0.260 53.488 54.000 -0.420 0.000 0.838 96 D CB 1.023 41.733 40.800 -0.149 0.000 1.067 96 D HN 0.587 nan 8.370 nan 0.000 0.511 97 R N 1.979 121.949 120.500 -0.883 0.000 2.159 97 R HA -0.072 4.268 4.340 0.000 0.000 0.237 97 R C 0.614 176.790 176.300 -0.207 0.000 1.131 97 R CA 1.025 56.754 56.100 -0.618 0.000 0.982 97 R CB 0.268 30.229 30.300 -0.564 0.000 0.868 97 R HN 0.442 nan 8.270 nan 0.000 0.453 98 D N -0.151 120.146 120.400 -0.171 0.000 2.349 98 D HA 0.039 4.680 4.640 0.000 0.000 0.214 98 D C 0.639 176.913 176.300 -0.043 0.000 1.063 98 D CA 0.125 54.080 54.000 -0.074 0.000 0.847 98 D CB 0.363 41.124 40.800 -0.064 0.000 0.933 98 D HN 0.202 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.572 119.600 -0.047 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 99 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411