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 3bh9_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 0.000 176.279 176.300 -0.034 0.000 1.140 0 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 1 I N 3.023 123.549 120.570 -0.074 0.000 2.321 1 I HA 0.403 4.582 4.170 0.015 0.000 0.291 1 I C -0.298 175.815 176.117 -0.008 0.000 0.998 1 I CA -0.213 61.052 61.300 -0.058 0.000 1.227 1 I CB 1.547 39.485 38.000 -0.104 0.000 1.368 1 I HN 0.732 nan 8.210 nan 0.000 0.466 2 Q N 6.378 126.220 119.800 0.070 0.000 2.274 2 Q HA 0.644 4.993 4.340 0.015 0.000 0.260 2 Q C -0.740 175.370 176.000 0.183 0.000 0.974 2 Q CA -0.833 55.075 55.803 0.174 0.000 0.876 2 Q CB 2.797 31.634 28.738 0.165 0.000 1.297 2 Q HN 0.478 nan 8.270 nan 0.000 0.446 3 R N 0.612 121.276 120.500 0.274 0.000 2.621 3 R HA 0.403 4.752 4.340 0.015 0.000 0.284 3 R C -0.813 175.613 176.300 0.210 0.000 0.998 3 R CA -0.626 55.599 56.100 0.209 0.000 0.895 3 R CB 2.265 32.674 30.300 0.181 0.000 1.195 3 R HN 0.433 nan 8.270 nan 0.000 0.450 4 T N 3.502 118.138 114.554 0.136 0.000 2.889 4 T HA 0.323 4.682 4.350 0.015 0.000 0.291 4 T C -2.177 172.539 174.700 0.026 0.000 0.995 4 T CA -1.769 60.373 62.100 0.071 0.000 1.092 4 T CB 0.776 69.693 68.868 0.082 0.000 0.954 4 T HN 0.316 nan 8.240 nan 0.000 0.506 5 P HA 0.243 nan 4.420 nan 0.000 0.271 5 P C -0.804 176.508 177.300 0.020 0.000 1.216 5 P CA -0.349 62.745 63.100 -0.009 0.000 0.776 5 P CB 0.629 32.177 31.700 -0.254 0.000 0.881 6 K N 2.454 122.894 120.400 0.066 0.000 2.144 6 K HA 0.550 4.880 4.320 0.015 0.000 0.270 6 K C 0.018 176.645 176.600 0.046 0.000 1.005 6 K CA -0.481 55.840 56.287 0.057 0.000 0.932 6 K CB 0.619 33.163 32.500 0.073 0.000 1.021 6 K HN 0.436 nan 8.250 nan 0.000 0.462 7 I N 2.065 122.675 120.570 0.067 0.000 2.534 7 I HA 0.186 4.365 4.170 0.015 0.000 0.288 7 I C -0.799 175.414 176.117 0.160 0.000 1.077 7 I CA -0.663 60.689 61.300 0.088 0.000 1.051 7 I CB 2.008 40.037 38.000 0.048 0.000 1.234 7 I HN 0.418 nan 8.210 nan 0.000 0.425 8 Q N 5.158 125.117 119.800 0.264 0.000 2.356 8 Q HA 0.685 5.034 4.340 0.015 0.000 0.270 8 Q C -1.400 174.874 176.000 0.458 0.000 1.058 8 Q CA -0.898 55.115 55.803 0.351 0.000 0.802 8 Q CB 3.677 32.630 28.738 0.359 0.000 1.303 8 Q HN 0.399 nan 8.270 nan 0.000 0.444 9 V N 3.517 123.685 119.914 0.423 0.000 2.444 9 V HA 0.615 4.744 4.120 0.015 0.000 0.294 9 V C -1.107 175.266 176.094 0.464 0.000 1.022 9 V CA -0.721 61.756 62.300 0.295 0.000 0.850 9 V CB 0.438 32.398 31.823 0.229 0.000 0.992 9 V HN 0.767 nan 8.190 nan 0.000 0.426 10 Y N 1.648 121.990 120.300 0.069 0.000 2.750 10 Y HA 0.792 5.353 4.550 0.018 0.000 0.335 10 Y C -0.317 175.515 175.900 -0.113 0.000 1.252 10 Y CA -1.270 56.914 58.100 0.140 0.000 1.064 10 Y CB 0.949 39.506 38.460 0.161 0.000 1.321 10 Y HN 0.541 nan 8.280 nan 0.000 0.451 11 S N 0.621 116.417 115.700 0.160 0.000 2.651 11 S HA 0.460 4.939 4.470 0.015 0.000 0.291 11 S C 0.760 175.435 174.600 0.124 0.000 1.141 11 S CA -0.549 57.662 58.200 0.019 0.000 1.027 11 S CB 2.247 65.581 63.200 0.224 0.000 1.043 11 S HN 1.015 nan 8.310 nan 0.000 0.530 12 R N 0.607 121.112 120.500 0.008 0.000 2.073 12 R HA -0.062 4.287 4.340 0.015 0.000 0.234 12 R C -0.104 176.055 176.300 -0.235 0.000 1.134 12 R CA 1.380 57.380 56.100 -0.166 0.000 0.952 12 R CB -0.281 29.806 30.300 -0.355 0.000 0.850 12 R HN 0.851 nan 8.270 nan 0.000 0.433 13 H N -0.830 118.336 119.070 0.161 0.000 2.670 13 H HA 0.370 4.934 4.556 0.013 0.000 0.361 13 H C -2.378 173.048 175.328 0.164 0.000 1.169 13 H CA -2.600 53.528 56.048 0.133 0.000 1.198 13 H CB 1.436 31.263 29.762 0.108 0.000 1.700 13 H HN 0.057 nan 8.280 nan 0.000 0.542 14 P HA 0.016 nan 4.420 nan 0.000 0.262 14 P C -0.833 176.602 177.300 0.224 0.000 1.182 14 P CA 0.073 63.303 63.100 0.216 0.000 0.761 14 P CB 0.341 32.128 31.700 0.146 0.000 0.795 15 A N 3.878 126.861 122.820 0.271 0.000 2.488 15 A HA 0.192 4.521 4.320 0.015 0.000 0.249 15 A C 0.112 177.784 177.584 0.147 0.000 1.083 15 A CA 0.111 52.316 52.037 0.280 0.000 0.768 15 A CB -0.179 19.100 19.000 0.466 0.000 1.017 15 A HN 0.556 nan 8.150 nan 0.000 0.496 16 E N 2.642 122.895 120.200 0.087 0.000 2.265 16 E HA 0.159 4.518 4.350 0.015 0.000 0.262 16 E C -1.128 175.480 176.600 0.012 0.000 0.889 16 E CA -1.035 55.390 56.400 0.042 0.000 0.789 16 E CB 1.249 30.962 29.700 0.023 0.000 1.221 16 E HN 0.701 nan 8.360 nan 0.000 0.414 17 N N 1.219 119.933 118.700 0.023 0.000 2.356 17 N HA 0.029 4.778 4.740 0.015 0.000 0.252 17 N C 1.109 176.612 175.510 -0.011 0.000 1.241 17 N CA 1.474 54.532 53.050 0.014 0.000 0.861 17 N CB 0.903 39.408 38.487 0.030 0.000 1.075 17 N HN 0.945 nan 8.380 nan 0.000 0.461 18 G N 1.052 109.834 108.800 -0.030 0.000 2.179 18 G HA2 -0.289 3.680 3.960 0.015 0.000 0.260 18 G HA3 -0.289 3.680 3.960 0.015 0.000 0.260 18 G C -0.147 174.719 174.900 -0.058 0.000 0.977 18 G CA 0.111 45.190 45.100 -0.036 0.000 0.641 18 G HN 0.559 nan 8.290 nan 0.000 0.533 19 K N 0.812 121.162 120.400 -0.084 0.000 2.413 19 K HA 0.546 4.875 4.320 0.015 0.000 0.257 19 K C 0.110 176.621 176.600 -0.149 0.000 0.946 19 K CA -0.378 55.856 56.287 -0.089 0.000 0.823 19 K CB 1.922 34.386 32.500 -0.059 0.000 1.109 19 K HN 0.126 nan 8.250 nan 0.000 0.427 20 S N 2.446 118.066 115.700 -0.134 0.000 2.558 20 S HA 0.049 4.528 4.470 0.015 0.000 0.288 20 S C -0.104 174.422 174.600 -0.124 0.000 1.318 20 S CA 0.143 58.239 58.200 -0.173 0.000 1.056 20 S CB 0.145 63.272 63.200 -0.121 0.000 0.853 20 S HN 0.684 nan 8.310 nan 0.000 0.505 21 N N 1.268 119.869 118.700 -0.165 0.000 3.344 21 N HA 0.474 5.223 4.740 0.015 0.000 0.296 21 N C -2.114 173.479 175.510 0.138 0.000 1.571 21 N CA -0.559 52.545 53.050 0.090 0.000 0.844 21 N CB 0.691 39.177 38.487 -0.002 0.000 1.718 21 N HN 0.492 nan 8.380 nan 0.000 0.589 22 F N 0.895 120.993 119.950 0.246 0.000 2.507 22 F HA 0.497 5.040 4.527 0.027 0.000 0.325 22 F C -0.053 175.682 175.800 -0.109 0.000 1.116 22 F CA -0.745 57.332 58.000 0.128 0.000 0.930 22 F CB 1.573 40.575 39.000 0.003 0.000 1.146 22 F HN 0.227 nan 8.300 nan 0.000 0.447 23 L N 5.131 126.110 121.223 -0.407 0.000 2.265 23 L HA 0.491 4.840 4.340 0.015 0.000 0.288 23 L C -0.800 175.794 176.870 -0.461 0.000 1.058 23 L CA -0.129 54.154 54.840 -0.928 0.000 0.809 23 L CB 0.159 41.278 42.059 -1.567 0.000 1.179 23 L HN 0.445 nan 8.230 nan 0.000 0.429 24 N N 3.706 122.071 118.700 -0.559 0.000 2.405 24 N HA 0.423 5.172 4.740 0.015 0.000 0.299 24 N C -1.376 173.881 175.510 -0.422 0.000 1.075 24 N CA -0.338 52.416 53.050 -0.493 0.000 0.884 24 N CB 1.842 39.754 38.487 -0.958 0.000 1.194 24 N HN 0.630 nan 8.380 nan 0.000 0.491 25 c N 3.402 121.950 118.600 -0.088 0.000 2.383 25 c HA 0.419 4.998 4.570 0.015 0.000 0.330 25 c C -1.117 173.140 174.090 0.278 0.000 1.168 25 c CA -0.775 55.590 56.329 0.060 0.000 1.374 25 c CB -1.178 41.350 42.510 0.031 0.000 2.014 25 c HN 0.681 nan 8.230 nan 0.000 0.439 26 Y N 6.828 127.266 120.300 0.228 0.000 2.385 26 Y HA 0.573 5.131 4.550 0.014 0.000 0.341 26 Y C -0.052 176.013 175.900 0.274 0.000 0.965 26 Y CA -0.589 57.698 58.100 0.312 0.000 1.180 26 Y CB 1.166 39.871 38.460 0.408 0.000 1.139 26 Y HN 0.672 nan 8.280 nan 0.000 0.502 27 V N 3.731 123.629 119.914 -0.027 0.000 2.435 27 V HA 0.925 5.054 4.120 0.015 0.000 0.290 27 V C -0.414 175.682 176.094 0.004 0.000 1.030 27 V CA -0.250 62.035 62.300 -0.026 0.000 0.881 27 V CB 0.779 32.567 31.823 -0.058 0.000 0.983 27 V HN 0.826 nan 8.190 nan 0.000 0.445 28 S N 1.843 117.588 115.700 0.074 0.000 2.625 28 S HA 0.837 5.316 4.470 0.015 0.000 0.271 28 S C 0.612 175.340 174.600 0.213 0.000 1.161 28 S CA 0.031 58.291 58.200 0.100 0.000 0.820 28 S CB 1.222 64.305 63.200 -0.196 0.000 1.137 28 S HN 2.618 nan 8.310 nan 0.000 0.470 29 G N 0.313 109.178 108.800 0.108 0.000 2.153 29 G HA2 -0.197 3.772 3.960 0.015 0.000 0.252 29 G HA3 -0.197 3.772 3.960 0.015 0.000 0.252 29 G C -0.203 174.783 174.900 0.144 0.000 0.994 29 G CA 0.654 45.813 45.100 0.098 0.000 0.698 29 G HN 1.680 nan 8.290 nan 0.000 0.521 30 F N -0.617 119.375 119.950 0.070 0.000 2.432 30 F HA 0.901 5.438 4.527 0.016 0.000 0.329 30 F C 0.093 176.054 175.800 0.268 0.000 1.076 30 F CA -1.926 56.089 58.000 0.025 0.000 1.018 30 F CB 1.389 40.223 39.000 -0.277 0.000 1.201 30 F HN 0.166 nan 8.300 nan 0.000 0.489 31 H N 1.691 121.012 119.070 0.418 0.000 3.087 31 H HA 0.325 4.891 4.556 0.016 0.000 0.348 31 H C -3.018 172.611 175.328 0.501 0.000 1.092 31 H CA -1.560 54.761 56.048 0.454 0.000 1.285 31 H CB 3.036 32.926 29.762 0.214 0.000 1.875 31 H HN 0.483 nan 8.280 nan 0.000 0.512 32 P HA 0.038 nan 4.420 nan 0.000 0.277 32 P C 0.700 178.148 177.300 0.246 0.000 1.276 32 P CA -0.130 63.125 63.100 0.259 0.000 0.788 32 P CB 0.881 32.678 31.700 0.161 0.000 1.114 33 S N -2.288 113.274 115.700 -0.229 0.000 2.481 33 S HA -0.041 4.438 4.470 0.015 0.000 0.231 33 S C 0.540 175.143 174.600 0.005 0.000 0.996 33 S CA 0.310 58.224 58.200 -0.477 0.000 0.942 33 S CB -0.832 61.568 63.200 -1.333 0.000 0.768 33 S HN 0.364 nan 8.310 nan 0.000 0.520 34 D N 1.684 122.080 120.400 -0.006 0.000 2.401 34 D HA 0.380 5.029 4.640 0.015 0.000 0.254 34 D C -0.505 175.820 176.300 0.042 0.000 1.192 34 D CA 0.561 54.552 54.000 -0.015 0.000 0.885 34 D CB 0.876 41.642 40.800 -0.057 0.000 1.147 34 D HN 0.379 nan 8.370 nan 0.000 0.478 35 I N 1.282 121.841 120.570 -0.018 0.000 2.775 35 I HA 0.140 4.319 4.170 0.015 0.000 0.295 35 I C -1.341 174.696 176.117 -0.134 0.000 1.287 35 I CA -0.668 60.574 61.300 -0.097 0.000 1.029 35 I CB 2.562 40.345 38.000 -0.361 0.000 1.282 35 I HN 0.093 nan 8.210 nan 0.000 0.426 36 E N 5.279 125.381 120.200 -0.162 0.000 2.145 36 E HA 0.649 5.008 4.350 0.015 0.000 0.270 36 E C -1.746 174.685 176.600 -0.281 0.000 0.906 36 E CA -0.532 55.763 56.400 -0.175 0.000 0.761 36 E CB 1.789 31.417 29.700 -0.120 0.000 1.116 36 E HN 0.361 nan 8.360 nan 0.000 0.408 37 V N 4.981 124.642 119.914 -0.421 0.000 2.525 37 V HA 0.373 4.502 4.120 0.015 0.000 0.299 37 V C -0.778 175.041 176.094 -0.458 0.000 1.034 37 V CA -0.891 61.052 62.300 -0.595 0.000 0.863 37 V CB 1.916 32.980 31.823 -1.265 0.000 0.999 37 V HN 0.712 nan 8.190 nan 0.000 0.423 38 D N 4.061 124.297 120.400 -0.272 0.000 2.457 38 D HA 0.596 5.245 4.640 0.015 0.000 0.240 38 D C -0.848 175.381 176.300 -0.120 0.000 1.041 38 D CA -0.381 53.524 54.000 -0.159 0.000 0.861 38 D CB 3.061 43.803 40.800 -0.098 0.000 1.394 38 D HN 0.301 nan 8.370 nan 0.000 0.473 39 L N 1.834 123.014 121.223 -0.071 0.000 2.309 39 L HA 0.488 4.837 4.340 0.015 0.000 0.282 39 L C -0.228 176.639 176.870 -0.005 0.000 1.036 39 L CA -0.716 54.100 54.840 -0.041 0.000 0.806 39 L CB 1.106 43.136 42.059 -0.049 0.000 1.220 39 L HN 0.121 nan 8.230 nan 0.000 0.429 40 L N 3.355 124.591 121.223 0.021 0.000 2.334 40 L HA 0.566 4.916 4.340 0.015 0.000 0.276 40 L C -0.290 176.593 176.870 0.022 0.000 1.014 40 L CA -0.654 54.195 54.840 0.016 0.000 0.815 40 L CB 1.930 43.988 42.059 -0.001 0.000 1.268 40 L HN 0.523 nan 8.230 nan 0.000 0.428 41 K N 2.888 123.249 120.400 -0.066 0.000 2.483 41 K HA 0.278 4.607 4.320 0.015 0.000 0.256 41 K C -0.452 176.022 176.600 -0.209 0.000 0.961 41 K CA -0.492 55.621 56.287 -0.288 0.000 0.873 41 K CB 0.674 33.059 32.500 -0.192 0.000 1.107 41 K HN 0.642 nan 8.250 nan 0.000 0.432 42 N N 3.156 121.713 118.700 -0.238 0.000 2.721 42 N HA -0.217 4.532 4.740 0.015 0.000 0.249 42 N C 0.495 175.962 175.510 -0.072 0.000 1.072 42 N CA 1.533 54.505 53.050 -0.129 0.000 0.710 42 N CB -1.202 37.216 38.487 -0.114 0.000 0.993 42 N HN 1.113 nan 8.380 nan 0.000 0.547 43 G N -1.156 107.609 108.800 -0.058 0.000 2.179 43 G HA2 -0.316 3.653 3.960 0.015 0.000 0.260 43 G HA3 -0.316 3.653 3.960 0.015 0.000 0.260 43 G C -0.190 174.692 174.900 -0.030 0.000 0.977 43 G CA 0.652 45.732 45.100 -0.033 0.000 0.641 43 G HN 0.556 nan 8.290 nan 0.000 0.533 44 E N 0.071 120.249 120.200 -0.036 0.000 2.179 44 E HA 0.456 4.815 4.350 0.015 0.000 0.275 44 E C 0.433 177.021 176.600 -0.019 0.000 0.945 44 E CA -0.990 55.394 56.400 -0.025 0.000 0.792 44 E CB 1.366 31.051 29.700 -0.024 0.000 1.125 44 E HN 0.276 nan 8.360 nan 0.000 0.397 45 R N 2.833 123.325 120.500 -0.015 0.000 2.504 45 R HA 0.028 4.377 4.340 0.015 0.000 0.291 45 R C -0.235 176.065 176.300 -0.000 0.000 0.974 45 R CA 0.164 56.257 56.100 -0.011 0.000 1.077 45 R CB 0.175 30.467 30.300 -0.014 0.000 0.926 45 R HN 0.471 nan 8.270 nan 0.000 0.407 46 I N 4.545 125.120 120.570 0.008 0.000 2.441 46 I HA -0.034 4.145 4.170 0.015 0.000 0.287 46 I C 1.396 177.519 176.117 0.010 0.000 1.049 46 I CA 0.120 61.432 61.300 0.020 0.000 1.381 46 I CB 1.395 39.416 38.000 0.035 0.000 1.409 46 I HN 0.716 nan 8.210 nan 0.000 0.523 47 E N 4.322 124.529 120.200 0.011 0.000 2.086 47 E HA -0.063 4.296 4.350 0.015 0.000 0.190 47 E C 0.763 177.366 176.600 0.004 0.000 0.975 47 E CA 0.689 57.093 56.400 0.007 0.000 0.813 47 E CB 0.228 29.932 29.700 0.007 0.000 0.768 47 E HN 0.394 nan 8.360 nan 0.000 0.457 48 K N 2.045 122.446 120.400 0.001 0.000 2.206 48 K HA 0.215 4.544 4.320 0.015 0.000 0.268 48 K C -1.331 175.253 176.600 -0.026 0.000 1.111 48 K CA -0.042 56.239 56.287 -0.011 0.000 0.955 48 K CB 0.362 32.858 32.500 -0.008 0.000 1.406 48 K HN -0.152 nan 8.250 nan 0.000 0.427 49 V N 3.526 123.422 119.914 -0.029 0.000 2.588 49 V HA 0.333 4.462 4.120 0.015 0.000 0.304 49 V C -0.377 175.644 176.094 -0.121 0.000 1.042 49 V CA -0.915 61.353 62.300 -0.052 0.000 0.877 49 V CB 1.947 33.791 31.823 0.036 0.000 0.996 49 V HN 0.679 nan 8.190 nan 0.000 0.425 50 E N 3.175 123.146 120.200 -0.380 0.000 2.264 50 E HA 0.673 5.032 4.350 0.015 0.000 0.260 50 E C -1.234 174.950 176.600 -0.694 0.000 0.961 50 E CA -0.796 55.248 56.400 -0.594 0.000 0.834 50 E CB 2.160 31.389 29.700 -0.786 0.000 1.230 50 E HN 0.923 nan 8.360 nan 0.000 0.412 51 H N -1.895 116.870 119.070 -0.508 0.000 3.012 51 H HA 0.359 4.923 4.556 0.014 0.000 0.367 51 H C -0.854 174.409 175.328 -0.109 0.000 1.211 51 H CA -1.020 54.751 56.048 -0.463 0.000 1.139 51 H CB 1.047 30.174 29.762 -1.057 0.000 1.838 51 H HN 0.544 nan 8.280 nan 0.000 0.550 52 S N 1.266 117.062 115.700 0.160 0.000 2.589 52 S HA 0.043 4.522 4.470 0.015 0.000 0.265 52 S C -0.153 174.529 174.600 0.136 0.000 1.342 52 S CA -0.660 57.631 58.200 0.153 0.000 1.005 52 S CB 0.492 63.805 63.200 0.188 0.000 0.909 52 S HN 0.579 nan 8.310 nan 0.000 0.555 53 D N 0.990 121.441 120.400 0.085 0.000 2.389 53 D HA 0.170 4.819 4.640 0.015 0.000 0.247 53 D C 0.123 176.443 176.300 0.033 0.000 1.128 53 D CA -0.330 53.709 54.000 0.064 0.000 0.884 53 D CB 0.415 41.234 40.800 0.032 0.000 1.194 53 D HN 0.490 nan 8.370 nan 0.000 0.441 54 L N 2.120 123.359 121.223 0.026 0.000 2.559 54 L HA 0.058 4.407 4.340 0.015 0.000 0.274 54 L C 0.216 177.066 176.870 -0.034 0.000 1.205 54 L CA 1.024 55.859 54.840 -0.009 0.000 0.907 54 L CB 0.120 42.169 42.059 -0.018 0.000 1.153 54 L HN 0.293 nan 8.230 nan 0.000 0.490 55 S N 3.802 119.384 115.700 -0.198 0.000 2.720 55 S HA 0.891 5.370 4.470 0.015 0.000 0.287 55 S C -1.113 173.249 174.600 -0.395 0.000 1.168 55 S CA -0.454 57.527 58.200 -0.365 0.000 0.832 55 S CB 0.941 63.829 63.200 -0.520 0.000 1.166 55 S HN 0.543 nan 8.310 nan 0.000 0.493 56 F N -0.734 119.034 119.950 -0.305 0.000 2.662 56 F HA 0.845 5.381 4.527 0.015 0.000 0.312 56 F C -0.261 175.572 175.800 0.054 0.000 1.113 56 F CA -0.903 56.977 58.000 -0.201 0.000 0.951 56 F CB 0.852 39.637 39.000 -0.358 0.000 1.344 56 F HN 0.400 nan 8.300 nan 0.000 0.462 57 S N 0.322 116.208 115.700 0.311 0.000 2.719 57 S HA 0.295 4.774 4.470 0.015 0.000 0.285 57 S C 1.019 175.611 174.600 -0.014 0.000 1.137 57 S CA -0.630 57.661 58.200 0.151 0.000 1.012 57 S CB 1.398 64.666 63.200 0.112 0.000 1.134 57 S HN 0.831 nan 8.310 nan 0.000 0.544 58 K N 1.027 121.357 120.400 -0.115 0.000 2.103 58 K HA -0.180 4.149 4.320 0.015 0.000 0.207 58 K C 0.927 177.271 176.600 -0.427 0.000 1.048 58 K CA 1.908 58.037 56.287 -0.263 0.000 0.930 58 K CB -0.319 32.077 32.500 -0.174 0.000 0.716 58 K HN 0.669 nan 8.250 nan 0.000 0.444 59 D N -1.551 118.700 120.400 -0.250 0.000 2.352 59 D HA -0.147 4.502 4.640 0.015 0.000 0.232 59 D C -0.175 176.050 176.300 -0.124 0.000 1.055 59 D CA 0.269 54.152 54.000 -0.195 0.000 0.891 59 D CB -0.554 40.217 40.800 -0.048 0.000 0.897 59 D HN 0.538 nan 8.370 nan 0.000 0.529 60 W N -0.049 121.212 121.300 -0.065 0.000 1.628 60 W HA -0.287 4.382 4.660 0.015 0.000 0.245 60 W C 0.416 176.708 176.519 -0.379 0.000 0.995 60 W CA 0.485 57.661 57.345 -0.281 0.000 0.424 60 W CB -2.440 26.811 29.460 -0.349 0.000 2.004 60 W HN 0.201 nan 8.180 nan 0.000 1.271 61 S N 0.776 116.452 115.700 -0.039 0.000 2.580 61 S HA 0.600 5.079 4.470 0.015 0.000 0.274 61 S C -0.179 174.241 174.600 -0.300 0.000 1.329 61 S CA -0.622 57.502 58.200 -0.128 0.000 1.036 61 S CB 0.858 64.060 63.200 0.003 0.000 0.919 61 S HN 0.062 nan 8.310 nan 0.000 0.515 62 F N 1.535 121.257 119.950 -0.381 0.000 2.370 62 F HA 0.561 5.097 4.527 0.015 0.000 0.324 62 F C 0.224 175.642 175.800 -0.636 0.000 1.116 62 F CA -0.632 57.000 58.000 -0.614 0.000 1.123 62 F CB 0.739 39.142 39.000 -0.995 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.466 119.782 120.300 -0.087 0.000 2.534 63 Y HA 0.831 5.390 4.550 0.014 0.000 0.345 63 Y C -2.029 173.995 175.900 0.207 0.000 1.031 63 Y CA -1.858 56.260 58.100 0.030 0.000 1.022 63 Y CB 1.115 39.583 38.460 0.014 0.000 1.292 63 Y HN 0.467 nan 8.280 nan 0.000 0.459 64 L N 3.808 125.294 121.223 0.439 0.000 2.445 64 L HA 0.523 4.872 4.340 0.015 0.000 0.262 64 L C -1.631 175.517 176.870 0.463 0.000 0.974 64 L CA -1.087 53.983 54.840 0.383 0.000 0.822 64 L CB 2.600 44.863 42.059 0.341 0.000 1.339 64 L HN 0.747 nan 8.230 nan 0.000 0.409 65 L N 2.374 123.856 121.223 0.432 0.000 2.280 65 L HA 0.530 4.879 4.340 0.015 0.000 0.287 65 L C -1.314 175.761 176.870 0.342 0.000 1.023 65 L CA 0.098 55.220 54.840 0.470 0.000 0.819 65 L CB 0.739 43.036 42.059 0.396 0.000 1.212 65 L HN 0.262 nan 8.230 nan 0.000 0.420 66 Y N 5.369 125.837 120.300 0.279 0.000 2.361 66 Y HA 0.624 5.182 4.550 0.013 0.000 0.332 66 Y C -0.590 175.416 175.900 0.176 0.000 1.101 66 Y CA -0.151 58.051 58.100 0.171 0.000 1.137 66 Y CB 1.437 39.929 38.460 0.054 0.000 1.207 66 Y HN 0.590 nan 8.280 nan 0.000 0.463 67 Y N -1.081 119.302 120.300 0.138 0.000 2.581 67 Y HA 0.730 5.289 4.550 0.015 0.000 0.337 67 Y C -1.035 174.927 175.900 0.102 0.000 1.108 67 Y CA -1.296 56.845 58.100 0.068 0.000 1.033 67 Y CB 1.685 40.182 38.460 0.062 0.000 1.318 67 Y HN 0.521 nan 8.280 nan 0.000 0.459 68 T N 1.224 115.877 114.554 0.165 0.000 2.923 68 T HA 0.311 4.670 4.350 0.015 0.000 0.311 68 T C -1.498 173.160 174.700 -0.072 0.000 1.183 68 T CA -0.642 61.482 62.100 0.039 0.000 1.020 68 T CB 1.552 70.383 68.868 -0.061 0.000 1.165 68 T HN 0.808 nan 8.240 nan 0.000 0.482 69 E N 2.383 122.419 120.200 -0.273 0.000 2.338 69 E HA 0.498 4.857 4.350 0.015 0.000 0.272 69 E C -0.880 175.648 176.600 -0.120 0.000 1.029 69 E CA -0.127 55.916 56.400 -0.595 0.000 0.872 69 E CB 0.575 29.906 29.700 -0.615 0.000 1.015 69 E HN 0.453 nan 8.360 nan 0.000 0.417 70 F N -0.839 118.879 119.950 -0.386 0.000 2.665 70 F HA 0.338 4.868 4.527 0.006 0.000 0.308 70 F C -1.300 174.383 175.800 -0.196 0.000 1.112 70 F CA -1.190 56.659 58.000 -0.252 0.000 0.972 70 F CB 0.981 39.776 39.000 -0.341 0.000 1.295 70 F HN 0.033 nan 8.300 nan 0.000 0.440 71 T N 5.307 119.615 114.554 -0.409 0.000 2.801 71 T HA 0.457 4.816 4.350 0.015 0.000 0.306 71 T C -2.639 171.813 174.700 -0.414 0.000 1.020 71 T CA -1.089 60.728 62.100 -0.473 0.000 0.948 71 T CB 0.936 69.688 68.868 -0.192 0.000 0.962 71 T HN 0.479 nan 8.240 nan 0.000 0.465 72 P HA 0.289 nan 4.420 nan 0.000 0.269 72 P C -0.338 177.003 177.300 0.070 0.000 1.215 72 P CA -0.110 62.926 63.100 -0.107 0.000 0.780 72 P CB 0.779 32.492 31.700 0.023 0.000 0.898 73 T N 0.335 115.014 114.554 0.209 0.000 2.841 73 T HA 0.141 4.500 4.350 0.015 0.000 0.296 73 T C 1.115 175.893 174.700 0.130 0.000 1.166 73 T CA -0.472 61.708 62.100 0.133 0.000 1.007 73 T CB 1.443 70.382 68.868 0.118 0.000 1.253 73 T HN 0.324 nan 8.240 nan 0.000 0.511 74 E N 0.536 120.783 120.200 0.078 0.000 2.097 74 E HA -0.217 4.142 4.350 0.015 0.000 0.196 74 E C 1.612 178.250 176.600 0.062 0.000 1.000 74 E CA 1.470 57.903 56.400 0.056 0.000 0.804 74 E CB 0.059 29.780 29.700 0.035 0.000 0.740 74 E HN 0.287 nan 8.360 nan 0.000 0.454 75 K N 0.826 121.266 120.400 0.066 0.000 2.211 75 K HA -0.017 4.312 4.320 0.015 0.000 0.201 75 K C -0.013 176.619 176.600 0.054 0.000 1.052 75 K CA 0.471 56.786 56.287 0.047 0.000 0.973 75 K CB 0.412 32.931 32.500 0.033 0.000 0.766 75 K HN -0.086 nan 8.250 nan 0.000 0.466 76 D N 1.795 122.252 120.400 0.096 0.000 2.341 76 D HA 0.085 4.734 4.640 0.015 0.000 0.245 76 D C -0.483 175.862 176.300 0.076 0.000 1.106 76 D CA 0.213 54.241 54.000 0.047 0.000 0.905 76 D CB 1.170 42.023 40.800 0.089 0.000 1.202 76 D HN 0.205 nan 8.370 nan 0.000 0.426 77 E N 0.772 120.930 120.200 -0.071 0.000 2.207 77 E HA 0.453 4.812 4.350 0.015 0.000 0.270 77 E C -0.892 175.625 176.600 -0.139 0.000 0.927 77 E CA -0.720 55.698 56.400 0.030 0.000 0.799 77 E CB 1.693 31.406 29.700 0.021 0.000 1.172 77 E HN 0.344 nan 8.360 nan 0.000 0.404 78 Y N -0.164 120.303 120.300 0.279 0.000 2.545 78 Y HA 0.691 5.245 4.550 0.006 0.000 0.348 78 Y C -0.139 175.869 175.900 0.180 0.000 1.002 78 Y CA -0.764 57.462 58.100 0.210 0.000 1.039 78 Y CB 2.388 40.967 38.460 0.200 0.000 1.271 78 Y HN 0.629 nan 8.280 nan 0.000 0.467 79 A N 0.347 123.303 122.820 0.228 0.000 2.602 79 A HA 0.699 5.028 4.320 0.015 0.000 0.290 79 A C -1.902 175.722 177.584 0.067 0.000 1.114 79 A CA -0.733 51.391 52.037 0.144 0.000 0.683 79 A CB 1.205 20.259 19.000 0.089 0.000 1.281 79 A HN 0.828 nan 8.150 nan 0.000 0.416 80 c N 0.584 119.210 118.600 0.042 0.000 2.379 80 c HA 0.817 5.396 4.570 0.015 0.000 0.323 80 c C 0.054 174.126 174.090 -0.031 0.000 1.262 80 c CA -0.470 55.850 56.329 -0.016 0.000 1.581 80 c CB 0.365 42.866 42.510 -0.016 0.000 2.221 80 c HN 0.870 nan 8.230 nan 0.000 0.497 81 R N 4.607 125.066 120.500 -0.068 0.000 2.295 81 R HA 0.753 5.102 4.340 0.015 0.000 0.324 81 R C -1.622 174.605 176.300 -0.121 0.000 0.968 81 R CA -0.288 55.768 56.100 -0.073 0.000 0.837 81 R CB 1.156 31.419 30.300 -0.062 0.000 1.133 81 R HN 0.659 nan 8.270 nan 0.000 0.450 82 V N 4.386 124.235 119.914 -0.108 0.000 2.588 82 V HA 0.390 4.519 4.120 0.015 0.000 0.304 82 V C -0.700 175.333 176.094 -0.102 0.000 1.042 82 V CA -0.972 61.239 62.300 -0.148 0.000 0.877 82 V CB 1.862 33.588 31.823 -0.162 0.000 0.996 82 V HN 0.738 nan 8.190 nan 0.000 0.425 83 N N 2.360 120.997 118.700 -0.105 0.000 2.269 83 N HA 0.551 5.300 4.740 0.015 0.000 0.304 83 N C -1.273 174.232 175.510 -0.009 0.000 1.072 83 N CA -0.429 52.589 53.050 -0.053 0.000 0.802 83 N CB 1.736 40.190 38.487 -0.055 0.000 1.348 83 N HN 0.914 nan 8.380 nan 0.000 0.484 84 H N 1.491 120.501 119.070 -0.100 0.000 3.017 84 H HA 0.192 4.757 4.556 0.015 0.000 0.346 84 H C -0.003 175.305 175.328 -0.033 0.000 1.286 84 H CA -0.526 55.471 56.048 -0.085 0.000 1.120 84 H CB 1.727 31.428 29.762 -0.103 0.000 1.860 84 H HN 0.273 nan 8.280 nan 0.000 0.542 85 V N 2.636 122.254 119.914 -0.493 0.000 2.568 85 V HA -0.206 3.923 4.120 0.015 0.000 0.253 85 V C 2.041 178.090 176.094 -0.074 0.000 1.072 85 V CA 2.998 65.147 62.300 -0.251 0.000 1.084 85 V CB -0.657 31.006 31.823 -0.266 0.000 0.676 85 V HN 0.897 nan 8.190 nan 0.000 0.469 86 T N -2.011 112.585 114.554 0.070 0.000 3.118 86 T HA 0.166 4.525 4.350 0.015 0.000 0.260 86 T C 0.542 175.312 174.700 0.116 0.000 1.139 86 T CA 0.220 62.421 62.100 0.169 0.000 1.085 86 T CB -0.399 68.655 68.868 0.310 0.000 0.934 86 T HN 0.376 nan 8.240 nan 0.000 0.518 87 L N 2.359 123.638 121.223 0.094 0.000 2.296 87 L HA 0.417 4.766 4.340 0.015 0.000 0.286 87 L C 1.604 178.489 176.870 0.025 0.000 1.023 87 L CA -0.690 54.183 54.840 0.054 0.000 0.812 87 L CB 1.755 43.843 42.059 0.047 0.000 1.223 87 L HN 0.165 nan 8.230 nan 0.000 0.421 88 S N 1.995 117.707 115.700 0.019 0.000 2.423 88 S HA -0.081 4.398 4.470 0.015 0.000 0.231 88 S C 0.436 175.038 174.600 0.002 0.000 1.014 88 S CA 0.429 58.634 58.200 0.009 0.000 0.965 88 S CB -0.110 63.096 63.200 0.010 0.000 0.785 88 S HN 0.752 nan 8.310 nan 0.000 0.495 89 Q N -0.628 119.174 119.800 0.003 0.000 2.462 89 Q HA 0.717 5.066 4.340 0.015 0.000 0.285 89 Q C -3.474 172.523 176.000 -0.006 0.000 1.035 89 Q CA -2.352 53.449 55.803 -0.003 0.000 0.799 89 Q CB 0.170 28.906 28.738 -0.003 0.000 1.452 89 Q HN -0.061 nan 8.270 nan 0.000 0.404 90 P HA 0.070 nan 4.420 nan 0.000 0.267 90 P C -1.181 176.109 177.300 -0.017 0.000 1.200 90 P CA -0.233 62.854 63.100 -0.022 0.000 0.772 90 P CB 0.441 32.123 31.700 -0.031 0.000 0.855 91 K N 3.650 124.036 120.400 -0.022 0.000 2.265 91 K HA 0.373 4.702 4.320 0.015 0.000 0.267 91 K C -0.859 175.732 176.600 -0.015 0.000 0.994 91 K CA -0.214 56.066 56.287 -0.013 0.000 0.860 91 K CB 0.247 32.740 32.500 -0.011 0.000 1.099 91 K HN 0.270 nan 8.250 nan 0.000 0.448 92 I N 5.673 126.242 120.570 -0.001 0.000 2.321 92 I HA 0.283 4.462 4.170 0.015 0.000 0.291 92 I C -0.576 175.557 176.117 0.027 0.000 0.998 92 I CA -1.045 60.259 61.300 0.007 0.000 1.227 92 I CB 1.402 39.407 38.000 0.009 0.000 1.368 92 I HN 0.305 nan 8.210 nan 0.000 0.466 93 V N 6.780 126.718 119.914 0.040 0.000 2.357 93 V HA 0.301 4.430 4.120 0.015 0.000 0.284 93 V C 0.365 176.522 176.094 0.105 0.000 1.018 93 V CA -0.932 61.410 62.300 0.070 0.000 0.841 93 V CB 1.815 33.686 31.823 0.080 0.000 0.991 93 V HN 0.657 nan 8.190 nan 0.000 0.437 94 K N 3.058 123.526 120.400 0.113 0.000 2.237 94 K HA 0.173 4.502 4.320 0.015 0.000 0.270 94 K C -0.571 176.173 176.600 0.240 0.000 1.015 94 K CA -0.561 55.820 56.287 0.157 0.000 0.949 94 K CB 0.742 33.308 32.500 0.109 0.000 0.976 94 K HN 0.684 nan 8.250 nan 0.000 0.472 95 W N 4.705 126.063 121.300 0.097 0.000 2.356 95 W HA 0.084 4.750 4.660 0.011 0.000 0.311 95 W C -0.642 175.946 176.519 0.116 0.000 1.328 95 W CA -0.423 56.988 57.345 0.110 0.000 1.251 95 W CB 0.335 29.868 29.460 0.123 0.000 1.280 95 W HN 0.412 nan 8.180 nan 0.000 0.524 96 D N 6.270 126.615 120.400 -0.091 0.000 2.414 96 D HA 0.128 4.777 4.640 0.015 0.000 0.232 96 D C 1.485 177.507 176.300 -0.464 0.000 1.070 96 D CA -0.463 53.367 54.000 -0.284 0.000 0.839 96 D CB 1.018 41.781 40.800 -0.062 0.000 1.079 96 D HN 0.658 nan 8.370 nan 0.000 0.521 97 R N 2.342 122.355 120.500 -0.811 0.000 2.341 97 R HA -0.047 4.302 4.340 0.015 0.000 0.213 97 R C -0.496 175.766 176.300 -0.065 0.000 1.082 97 R CA 0.775 56.559 56.100 -0.527 0.000 1.017 97 R CB 0.136 30.064 30.300 -0.620 0.000 0.860 97 R HN 0.219 nan 8.270 nan 0.000 0.473 98 D N 0.103 120.460 120.400 -0.071 0.000 2.501 98 D HA 0.218 4.867 4.640 0.015 0.000 0.226 98 D C 0.134 176.454 176.300 0.033 0.000 1.198 98 D CA 0.123 54.123 54.000 -0.000 0.000 0.830 98 D CB 0.524 41.309 40.800 -0.025 0.000 1.014 98 D HN 0.138 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.645 119.600 0.075 0.000 2.572 99 M HA 0.000 4.489 4.480 0.015 0.000 0.227 99 M CA 0.000 55.355 55.300 0.092 0.000 0.988 99 M CB 0.000 32.654 32.600 0.091 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411