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 3hzb_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVITVYKDcN YTGFSGGLTI GDYNLARLNS LGVLNDDISS LRITQGYQAI DATA SEQUENCE LYQDDNFGGA STVINSDNSc LNTTWNDKVS SIRVIAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.200 176.300 -0.167 0.000 2.045 1 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 1 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 2 V N -2.338 117.426 119.914 -0.249 0.000 3.565 2 V HA 0.361 4.481 4.120 -0.000 0.000 0.260 2 V C 0.589 176.575 176.094 -0.178 0.000 1.231 2 V CA 0.532 62.638 62.300 -0.322 0.000 1.100 2 V CB 0.336 31.650 31.823 -0.848 0.000 0.807 2 V HN 0.449 nan 8.190 nan 0.000 0.454 3 I N 0.846 121.322 120.570 -0.158 0.000 2.582 3 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 3 I C -0.734 175.301 176.117 -0.137 0.000 1.066 3 I CA 0.040 61.273 61.300 -0.110 0.000 1.053 3 I CB 1.755 39.688 38.000 -0.112 0.000 1.241 3 I HN 0.041 nan 8.210 nan 0.000 0.421 4 T N 5.140 119.632 114.554 -0.103 0.000 2.840 4 T HA 0.520 4.869 4.350 -0.000 0.000 0.287 4 T C -0.241 174.334 174.700 -0.208 0.000 0.991 4 T CA -0.546 61.424 62.100 -0.217 0.000 0.964 4 T CB 2.019 70.741 68.868 -0.242 0.000 0.954 4 T HN 0.421 nan 8.240 nan 0.000 0.438 5 V N 1.857 121.598 119.914 -0.289 0.000 2.427 5 V HA 0.765 4.885 4.120 -0.000 0.000 0.286 5 V C -1.391 174.552 176.094 -0.253 0.000 1.034 5 V CA -0.868 61.356 62.300 -0.127 0.000 0.893 5 V CB 0.466 32.255 31.823 -0.056 0.000 0.982 5 V HN 0.745 nan 8.190 nan 0.000 0.452 6 Y N 2.168 122.502 120.300 0.057 0.000 2.468 6 Y HA 0.516 5.066 4.550 -0.000 0.000 0.342 6 Y C 1.255 177.197 175.900 0.070 0.000 1.021 6 Y CA -0.946 57.190 58.100 0.060 0.000 1.079 6 Y CB 2.239 40.739 38.460 0.067 0.000 1.226 6 Y HN 0.703 nan 8.280 nan 0.000 0.460 7 K N 0.366 120.918 120.400 0.253 0.000 2.057 7 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 7 K C -0.522 176.158 176.600 0.134 0.000 1.050 7 K CA 1.375 57.772 56.287 0.183 0.000 0.935 7 K CB 0.130 32.747 32.500 0.194 0.000 0.715 7 K HN 0.707 nan 8.250 nan 0.000 0.439 8 D N -0.534 119.942 120.400 0.128 0.000 2.392 8 D HA 0.150 4.790 4.640 -0.000 0.000 0.246 8 D C -0.376 175.912 176.300 -0.021 0.000 1.013 8 D CA -0.592 53.438 54.000 0.049 0.000 0.993 8 D CB 1.416 42.236 40.800 0.034 0.000 1.219 8 D HN 0.099 nan 8.370 nan 0.000 0.538 9 c N -0.029 118.529 118.600 -0.071 0.000 2.705 9 c HA 0.067 4.637 4.570 -0.000 0.000 0.382 9 c C 1.151 175.073 174.090 -0.281 0.000 1.322 9 c CA 0.015 56.242 56.329 -0.170 0.000 2.290 9 c CB -1.035 41.401 42.510 -0.124 0.000 2.650 9 c HN 0.808 nan 8.230 nan 0.000 0.695 10 N N -0.617 117.776 118.700 -0.511 0.000 2.776 10 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 10 N C -0.661 174.486 175.510 -0.605 0.000 1.112 10 N CA 0.631 53.325 53.050 -0.593 0.000 0.733 10 N CB -1.804 36.536 38.487 -0.244 0.000 1.097 10 N HN 0.868 nan 8.380 nan 0.000 0.558 11 Y N -2.841 117.198 120.300 -0.435 0.000 3.305 11 Y HA -0.287 4.263 4.550 -0.000 0.000 0.209 11 Y C 0.725 176.167 175.900 -0.763 0.000 1.354 11 Y CA 0.792 58.233 58.100 -1.098 0.000 1.392 11 Y CB -2.644 35.236 38.460 -0.966 0.000 1.446 11 Y HN 0.413 nan 8.280 nan 0.000 0.553 12 T N -2.182 112.242 114.554 -0.217 0.000 2.887 12 T HA 0.897 5.247 4.350 -0.000 0.000 0.292 12 T C 0.427 175.225 174.700 0.163 0.000 1.087 12 T CA -0.320 61.792 62.100 0.021 0.000 1.009 12 T CB 2.290 71.153 68.868 -0.009 0.000 1.203 12 T HN 1.699 nan 8.240 nan 0.000 0.518 13 G N 0.465 109.362 108.800 0.163 0.000 2.757 13 G HA2 0.075 4.035 3.960 -0.000 0.000 0.638 13 G HA3 0.075 4.035 3.960 -0.000 0.000 0.638 13 G C -0.617 174.420 174.900 0.227 0.000 1.344 13 G CA -0.593 44.618 45.100 0.185 0.000 0.855 13 G HN 1.221 nan 8.290 nan 0.000 0.537 14 F N 1.675 121.676 119.950 0.085 0.000 2.629 14 F HA 0.438 4.964 4.527 -0.000 0.000 0.377 14 F C 1.202 177.009 175.800 0.011 0.000 1.101 14 F CA 1.005 59.033 58.000 0.046 0.000 1.301 14 F CB 0.570 39.584 39.000 0.023 0.000 1.062 14 F HN 1.133 nan 8.300 nan 0.000 0.583 15 S N 4.109 119.358 115.700 -0.752 0.000 2.568 15 S HA 0.894 5.364 4.470 -0.000 0.000 0.293 15 S C -0.455 173.735 174.600 -0.682 0.000 1.089 15 S CA -0.387 57.422 58.200 -0.651 0.000 0.945 15 S CB 1.731 64.451 63.200 -0.801 0.000 1.077 15 S HN 1.054 nan 8.310 nan 0.000 0.485 16 G N -0.038 108.518 108.800 -0.406 0.000 2.590 16 G HA2 0.641 4.601 3.960 -0.000 0.000 0.310 16 G HA3 0.641 4.601 3.960 -0.000 0.000 0.310 16 G C -0.187 174.556 174.900 -0.261 0.000 1.347 16 G CA -0.773 44.182 45.100 -0.241 0.000 0.963 16 G HN 1.021 nan 8.290 nan 0.000 0.494 17 G N 0.475 109.154 108.800 -0.202 0.000 2.356 17 G HA2 0.591 4.551 3.960 -0.000 0.000 0.298 17 G HA3 0.591 4.551 3.960 -0.000 0.000 0.298 17 G C -0.349 174.450 174.900 -0.168 0.000 1.145 17 G CA -0.454 44.536 45.100 -0.183 0.000 0.850 17 G HN 0.633 nan 8.290 nan 0.000 0.487 18 L N 0.889 121.983 121.223 -0.215 0.000 2.341 18 L HA 0.737 5.077 4.340 -0.000 0.000 0.267 18 L C 0.333 177.141 176.870 -0.103 0.000 1.009 18 L CA -0.909 53.774 54.840 -0.263 0.000 0.819 18 L CB 2.542 44.245 42.059 -0.593 0.000 1.323 18 L HN 0.583 nan 8.230 nan 0.000 0.425 19 T N 0.312 114.912 114.554 0.078 0.000 2.858 19 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 19 T C -0.232 174.537 174.700 0.115 0.000 1.052 19 T CA -0.668 61.443 62.100 0.020 0.000 1.009 19 T CB 1.077 69.960 68.868 0.025 0.000 1.241 19 T HN 0.251 nan 8.240 nan 0.000 0.542 20 I N 2.484 123.075 120.570 0.035 0.000 2.826 20 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 20 I C 1.348 177.526 176.117 0.102 0.000 1.213 20 I CA 1.321 62.672 61.300 0.086 0.000 1.436 20 I CB -0.593 37.456 38.000 0.081 0.000 1.348 20 I HN 0.998 nan 8.210 nan 0.000 0.570 21 G N 6.667 115.531 108.800 0.108 0.000 2.369 21 G HA2 0.030 3.990 3.960 -0.000 0.000 0.295 21 G HA3 0.030 3.990 3.960 -0.000 0.000 0.295 21 G C -1.640 173.275 174.900 0.025 0.000 1.298 21 G CA -0.855 44.252 45.100 0.011 0.000 0.940 21 G HN 0.452 nan 8.290 nan 0.000 0.536 22 D N -0.026 120.301 120.400 -0.121 0.000 2.168 22 D HA 0.572 5.212 4.640 -0.000 0.000 0.246 22 D C -1.070 175.234 176.300 0.006 0.000 1.050 22 D CA 0.251 54.218 54.000 -0.054 0.000 0.857 22 D CB 1.448 42.124 40.800 -0.207 0.000 1.169 22 D HN 0.293 nan 8.370 nan 0.000 0.453 23 Y N 1.600 122.118 120.300 0.364 0.000 2.526 23 Y HA 0.159 4.709 4.550 -0.000 0.000 0.328 23 Y C 0.912 176.962 175.900 0.251 0.000 0.995 23 Y CA -0.918 57.346 58.100 0.274 0.000 1.304 23 Y CB 0.652 39.219 38.460 0.179 0.000 1.096 23 Y HN 0.262 nan 8.280 nan 0.000 0.499 24 N N 1.533 120.339 118.700 0.176 0.000 2.364 24 N HA 0.213 4.953 4.740 -0.000 0.000 0.264 24 N C 0.947 176.461 175.510 0.008 0.000 1.263 24 N CA -0.768 52.213 53.050 -0.115 0.000 0.959 24 N CB 1.288 39.632 38.487 -0.239 0.000 1.204 24 N HN 0.546 nan 8.380 nan 0.000 0.550 25 L N -0.166 121.030 121.223 -0.043 0.000 2.013 25 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 25 L C 2.666 179.552 176.870 0.026 0.000 1.073 25 L CA 2.108 56.952 54.840 0.006 0.000 0.753 25 L CB -0.818 41.230 42.059 -0.019 0.000 0.890 25 L HN 0.871 nan 8.230 nan 0.000 0.432 26 A N -0.292 122.531 122.820 0.006 0.000 1.883 26 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 26 A C 2.364 179.976 177.584 0.045 0.000 1.186 26 A CA 2.057 54.103 52.037 0.015 0.000 0.624 26 A CB -0.654 18.346 19.000 -0.001 0.000 0.822 26 A HN 0.440 nan 8.150 nan 0.000 0.444 27 R N -0.521 120.019 120.500 0.066 0.000 2.081 27 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 27 R C 2.035 178.450 176.300 0.192 0.000 1.131 27 R CA 1.370 57.536 56.100 0.109 0.000 0.960 27 R CB -0.375 29.974 30.300 0.082 0.000 0.856 27 R HN 0.553 nan 8.270 nan 0.000 0.436 28 L N 0.642 121.984 121.223 0.199 0.000 2.046 28 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 28 L C 1.932 178.873 176.870 0.119 0.000 1.077 28 L CA 1.238 56.182 54.840 0.174 0.000 0.747 28 L CB -0.538 41.602 42.059 0.135 0.000 0.896 28 L HN 0.227 nan 8.230 nan 0.000 0.432 29 N N -0.223 118.525 118.700 0.080 0.000 2.223 29 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 29 N C 2.042 177.583 175.510 0.051 0.000 1.016 29 N CA 1.521 54.598 53.050 0.044 0.000 0.863 29 N CB -0.267 38.232 38.487 0.020 0.000 0.983 29 N HN 0.360 nan 8.380 nan 0.000 0.429 30 S N -0.316 115.426 115.700 0.070 0.000 2.474 30 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 30 S C 1.570 176.227 174.600 0.094 0.000 0.997 30 S CA 0.608 58.848 58.200 0.068 0.000 0.949 30 S CB -0.313 62.926 63.200 0.066 0.000 0.766 30 S HN 0.284 nan 8.310 nan 0.000 0.517 31 L N 0.483 121.783 121.223 0.128 0.000 2.607 31 L HA 0.389 4.729 4.340 -0.000 0.000 0.228 31 L C 1.825 178.858 176.870 0.272 0.000 1.123 31 L CA 0.317 55.257 54.840 0.166 0.000 0.890 31 L CB -0.336 41.811 42.059 0.146 0.000 1.103 31 L HN 0.564 nan 8.230 nan 0.000 0.468 32 G N 0.296 109.189 108.800 0.154 0.000 2.176 32 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 32 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 32 G C 0.204 175.072 174.900 -0.053 0.000 0.979 32 G CA -0.028 45.059 45.100 -0.021 0.000 0.641 32 G HN 0.092 nan 8.290 nan 0.000 0.530 33 V N 2.030 122.035 119.914 0.151 0.000 2.461 33 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 33 V C 1.070 177.195 176.094 0.052 0.000 1.047 33 V CA -0.363 62.022 62.300 0.142 0.000 0.955 33 V CB 1.373 33.282 31.823 0.143 0.000 0.988 33 V HN 0.337 nan 8.190 nan 0.000 0.471 34 L N 4.145 125.386 121.223 0.029 0.000 2.399 34 L HA 0.415 4.755 4.340 -0.000 0.000 0.265 34 L C 0.885 177.777 176.870 0.036 0.000 1.089 34 L CA -0.244 54.603 54.840 0.011 0.000 0.802 34 L CB 0.624 42.675 42.059 -0.013 0.000 1.180 34 L HN 0.663 nan 8.230 nan 0.000 0.454 35 N N 0.684 119.399 118.700 0.025 0.000 2.482 35 N HA -0.069 4.671 4.740 -0.000 0.000 0.260 35 N C -0.625 174.906 175.510 0.034 0.000 1.236 35 N CA -0.350 52.720 53.050 0.032 0.000 0.938 35 N CB 0.524 39.021 38.487 0.016 0.000 1.128 35 N HN 0.591 nan 8.380 nan 0.000 0.448 36 D N 1.195 121.621 120.400 0.044 0.000 2.720 36 D HA -0.209 4.431 4.640 -0.000 0.000 0.229 36 D C -0.317 176.009 176.300 0.042 0.000 1.198 36 D CA 1.062 55.086 54.000 0.039 0.000 0.639 36 D CB -0.643 40.166 40.800 0.016 0.000 1.003 36 D HN 0.682 nan 8.370 nan 0.000 0.411 37 D N -1.439 118.997 120.400 0.060 0.000 2.266 37 D HA 0.147 4.787 4.640 -0.000 0.000 0.304 37 D C 0.593 176.943 176.300 0.083 0.000 1.080 37 D CA -0.263 53.774 54.000 0.061 0.000 0.850 37 D CB 0.494 41.326 40.800 0.053 0.000 1.515 37 D HN 0.249 nan 8.370 nan 0.000 0.531 38 I N 1.138 121.768 120.570 0.099 0.000 2.648 38 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 38 I C 0.819 177.002 176.117 0.110 0.000 1.153 38 I CA 0.400 61.769 61.300 0.114 0.000 1.426 38 I CB 1.375 39.445 38.000 0.116 0.000 1.381 38 I HN -0.052 nan 8.210 nan 0.000 0.571 39 S N 2.201 117.964 115.700 0.105 0.000 2.589 39 S HA 0.144 4.614 4.470 -0.000 0.000 0.235 39 S C 0.036 174.660 174.600 0.039 0.000 1.051 39 S CA -0.111 58.130 58.200 0.068 0.000 0.978 39 S CB 0.435 63.658 63.200 0.039 0.000 0.929 39 S HN 0.838 nan 8.310 nan 0.000 0.523 40 S N 1.202 116.948 115.700 0.077 0.000 2.596 40 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 40 S C -1.455 173.303 174.600 0.264 0.000 1.155 40 S CA -1.016 57.210 58.200 0.043 0.000 0.827 40 S CB 1.647 64.690 63.200 -0.262 0.000 1.130 40 S HN 0.453 nan 8.310 nan 0.000 0.467 41 L N -1.595 119.830 121.223 0.338 0.000 2.556 41 L HA 0.736 5.076 4.340 -0.000 0.000 0.257 41 L C -1.283 175.817 176.870 0.384 0.000 0.955 41 L CA -1.232 53.850 54.840 0.403 0.000 0.850 41 L CB 1.868 44.037 42.059 0.183 0.000 1.398 41 L HN 0.735 nan 8.230 nan 0.000 0.412 42 R N 2.541 123.211 120.500 0.283 0.000 2.407 42 R HA 0.734 5.074 4.340 -0.000 0.000 0.303 42 R C -1.067 175.259 176.300 0.043 0.000 0.981 42 R CA -0.789 55.357 56.100 0.077 0.000 0.905 42 R CB 1.955 32.254 30.300 -0.001 0.000 1.099 42 R HN 0.476 nan 8.270 nan 0.000 0.459 43 I N 2.632 123.216 120.570 0.023 0.000 2.411 43 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 43 I C 0.185 176.329 176.117 0.045 0.000 1.012 43 I CA -0.560 60.761 61.300 0.035 0.000 1.119 43 I CB 1.495 39.519 38.000 0.040 0.000 1.261 43 I HN 0.536 nan 8.210 nan 0.000 0.448 44 T N 6.499 121.096 114.554 0.070 0.000 2.888 44 T HA 0.109 4.459 4.350 -0.000 0.000 0.301 44 T C 0.665 175.475 174.700 0.182 0.000 1.001 44 T CA -0.383 61.785 62.100 0.112 0.000 1.147 44 T CB 0.284 69.224 68.868 0.119 0.000 0.931 44 T HN 0.529 nan 8.240 nan 0.000 0.541 45 Q N 1.916 121.773 119.800 0.095 0.000 2.283 45 Q HA 0.289 4.629 4.340 -0.000 0.000 0.301 45 Q C 1.066 177.064 176.000 -0.003 0.000 1.063 45 Q CA 0.252 56.079 55.803 0.040 0.000 0.952 45 Q CB -0.066 28.677 28.738 0.008 0.000 1.166 45 Q HN 1.007 nan 8.270 nan 0.000 0.381 46 G N 1.657 110.385 108.800 -0.121 0.000 2.179 46 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 46 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 46 G C -0.645 173.841 174.900 -0.689 0.000 0.990 46 G CA -0.025 44.848 45.100 -0.378 0.000 0.646 46 G HN 0.626 nan 8.290 nan 0.000 0.517 47 Y N 0.129 120.421 120.300 -0.014 0.000 2.638 47 Y HA 0.732 5.282 4.550 -0.000 0.000 0.339 47 Y C 0.252 176.141 175.900 -0.018 0.000 1.084 47 Y CA -0.621 57.472 58.100 -0.012 0.000 1.068 47 Y CB 1.623 40.077 38.460 -0.009 0.000 1.294 47 Y HN 0.420 nan 8.280 nan 0.000 0.480 48 Q N 0.644 120.540 119.800 0.161 0.000 2.435 48 Q HA 0.898 5.238 4.340 -0.000 0.000 0.282 48 Q C -1.971 174.060 176.000 0.052 0.000 1.020 48 Q CA -1.451 54.391 55.803 0.066 0.000 0.820 48 Q CB 2.640 31.387 28.738 0.016 0.000 1.436 48 Q HN 0.731 nan 8.270 nan 0.000 0.395 49 A N 2.270 125.093 122.820 0.005 0.000 2.318 49 A HA 0.708 5.028 4.320 -0.000 0.000 0.317 49 A C -0.780 176.765 177.584 -0.065 0.000 1.159 49 A CA -0.808 51.224 52.037 -0.008 0.000 0.799 49 A CB 0.659 19.647 19.000 -0.021 0.000 1.194 49 A HN 0.674 nan 8.150 nan 0.000 0.479 50 I N 3.670 124.214 120.570 -0.045 0.000 2.312 50 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 50 I C -0.522 175.458 176.117 -0.229 0.000 1.008 50 I CA -0.175 61.019 61.300 -0.176 0.000 1.226 50 I CB 1.060 38.990 38.000 -0.118 0.000 1.371 50 I HN 0.497 nan 8.210 nan 0.000 0.468 51 L N 6.779 127.765 121.223 -0.394 0.000 2.334 51 L HA 0.422 4.761 4.340 -0.000 0.000 0.277 51 L C -1.007 175.694 176.870 -0.281 0.000 1.075 51 L CA -0.597 54.089 54.840 -0.256 0.000 0.804 51 L CB 0.626 42.448 42.059 -0.396 0.000 1.174 51 L HN 0.421 nan 8.230 nan 0.000 0.438 52 Y N 0.855 121.365 120.300 0.350 0.000 2.409 52 Y HA 0.222 4.772 4.550 -0.000 0.000 0.343 52 Y C 0.882 177.019 175.900 0.394 0.000 0.973 52 Y CA -0.681 57.664 58.100 0.409 0.000 1.064 52 Y CB 1.804 40.441 38.460 0.295 0.000 1.207 52 Y HN 0.507 nan 8.280 nan 0.000 0.452 53 Q N 0.901 120.942 119.800 0.403 0.000 2.084 53 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 53 Q C -0.348 175.716 176.000 0.106 0.000 0.978 53 Q CA 1.381 57.237 55.803 0.089 0.000 0.844 53 Q CB 0.095 28.773 28.738 -0.099 0.000 0.898 53 Q HN 0.728 nan 8.270 nan 0.000 0.426 54 D N 0.435 120.916 120.400 0.135 0.000 2.385 54 D HA 0.141 4.781 4.640 -0.000 0.000 0.254 54 D C -0.384 175.924 176.300 0.014 0.000 1.053 54 D CA -0.542 53.491 54.000 0.055 0.000 0.992 54 D CB 0.761 41.578 40.800 0.027 0.000 1.145 54 D HN -0.101 nan 8.370 nan 0.000 0.523 55 D N -0.245 120.119 120.400 -0.061 0.000 2.360 55 D HA 0.016 4.656 4.640 -0.000 0.000 0.242 55 D C 0.323 176.431 176.300 -0.320 0.000 1.184 55 D CA 0.131 54.031 54.000 -0.167 0.000 0.930 55 D CB 0.303 41.027 40.800 -0.127 0.000 1.161 55 D HN 0.241 nan 8.370 nan 0.000 0.447 56 N N 1.784 120.108 118.700 -0.625 0.000 2.747 56 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 56 N C -0.179 174.800 175.510 -0.885 0.000 1.107 56 N CA 0.967 53.497 53.050 -0.867 0.000 0.707 56 N CB -1.649 36.631 38.487 -0.344 0.000 1.054 56 N HN 0.584 nan 8.380 nan 0.000 0.555 57 F N -3.086 116.673 119.950 -0.318 0.000 3.074 57 F HA -0.214 4.313 4.527 -0.000 0.000 0.287 57 F C 1.229 176.756 175.800 -0.454 0.000 0.932 57 F CA 0.589 58.051 58.000 -0.896 0.000 0.995 57 F CB -1.793 36.569 39.000 -1.064 0.000 0.966 57 F HN 0.258 nan 8.300 nan 0.000 0.721 58 G N -0.358 108.410 108.800 -0.052 0.000 2.552 58 G HA2 0.796 4.756 3.960 -0.000 0.000 0.324 58 G HA3 0.796 4.756 3.960 -0.000 0.000 0.324 58 G C 0.337 175.358 174.900 0.202 0.000 1.217 58 G CA 0.072 45.221 45.100 0.081 0.000 0.989 58 G HN 1.252 nan 8.290 nan 0.000 0.490 59 G N -1.140 107.759 108.800 0.165 0.000 2.741 59 G HA2 0.354 4.314 3.960 -0.000 0.000 0.222 59 G HA3 0.354 4.314 3.960 -0.000 0.000 0.222 59 G C 0.502 175.536 174.900 0.223 0.000 1.364 59 G CA 0.035 45.226 45.100 0.152 0.000 0.866 59 G HN 2.099 nan 8.290 nan 0.000 0.555 60 A N -0.230 122.685 122.820 0.157 0.000 2.507 60 A HA 0.697 5.017 4.320 -0.000 0.000 0.235 60 A C 1.053 178.869 177.584 0.388 0.000 1.070 60 A CA 1.564 53.723 52.037 0.204 0.000 0.768 60 A CB 0.064 19.126 19.000 0.104 0.000 1.011 60 A HN 2.537 nan 8.150 nan 0.000 0.502 61 S N -0.166 115.745 115.700 0.351 0.000 2.627 61 S HA 0.854 5.324 4.470 -0.000 0.000 0.283 61 S C -0.505 174.080 174.600 -0.025 0.000 1.127 61 S CA -0.108 58.176 58.200 0.140 0.000 0.863 61 S CB 1.942 64.959 63.200 -0.305 0.000 1.121 61 S HN 1.402 nan 8.310 nan 0.000 0.479 62 T N 0.354 114.607 114.554 -0.501 0.000 2.932 62 T HA 0.553 4.903 4.350 -0.000 0.000 0.318 62 T C -1.734 172.675 174.700 -0.485 0.000 1.265 62 T CA -0.453 61.333 62.100 -0.523 0.000 1.036 62 T CB 1.438 69.760 68.868 -0.911 0.000 1.209 62 T HN 0.740 nan 8.240 nan 0.000 0.484 63 V N 5.353 125.085 119.914 -0.303 0.000 2.427 63 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 63 V C -0.296 175.682 176.094 -0.195 0.000 1.034 63 V CA -0.859 61.310 62.300 -0.218 0.000 0.893 63 V CB 1.421 33.166 31.823 -0.130 0.000 0.982 63 V HN 0.675 nan 8.190 nan 0.000 0.452 64 I N 5.090 125.563 120.570 -0.161 0.000 2.354 64 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 64 I C 0.258 176.343 176.117 -0.055 0.000 1.007 64 I CA -0.355 60.878 61.300 -0.111 0.000 1.167 64 I CB 1.322 39.260 38.000 -0.104 0.000 1.320 64 I HN 0.832 nan 8.210 nan 0.000 0.458 65 N N 2.816 121.492 118.700 -0.040 0.000 2.187 65 N HA 0.072 4.812 4.740 -0.000 0.000 0.212 65 N C -0.057 175.451 175.510 -0.003 0.000 1.152 65 N CA -0.361 52.679 53.050 -0.017 0.000 0.872 65 N CB 0.609 39.081 38.487 -0.026 0.000 1.025 65 N HN 0.501 nan 8.380 nan 0.000 0.514 66 S N -1.557 114.144 115.700 0.001 0.000 2.565 66 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 66 S C -1.631 172.988 174.600 0.032 0.000 1.153 66 S CA -1.074 57.133 58.200 0.012 0.000 0.835 66 S CB 1.223 64.427 63.200 0.007 0.000 1.122 66 S HN -0.068 nan 8.310 nan 0.000 0.462 67 D N 2.357 122.782 120.400 0.041 0.000 2.583 67 D HA 0.130 4.770 4.640 -0.000 0.000 0.232 67 D C -0.378 176.021 176.300 0.164 0.000 1.128 67 D CA 0.949 55.010 54.000 0.102 0.000 0.859 67 D CB 0.012 40.831 40.800 0.031 0.000 1.169 67 D HN 0.519 nan 8.370 nan 0.000 0.481 68 N N 0.673 119.500 118.700 0.212 0.000 2.483 68 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 68 N C 0.459 175.999 175.510 0.050 0.000 0.998 68 N CA -0.377 52.741 53.050 0.113 0.000 0.918 68 N CB 1.167 39.683 38.487 0.048 0.000 1.215 68 N HN 0.171 nan 8.380 nan 0.000 0.500 69 S N 1.418 117.075 115.700 -0.071 0.000 2.515 69 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 69 S C 0.778 175.179 174.600 -0.331 0.000 0.987 69 S CA -0.135 57.790 58.200 -0.458 0.000 0.936 69 S CB -0.152 62.855 63.200 -0.322 0.000 0.766 69 S HN 0.540 nan 8.310 nan 0.000 0.528 70 c N 1.300 119.813 118.600 -0.144 0.000 3.072 70 c HA 0.373 4.943 4.570 -0.000 0.000 0.400 70 c C -0.431 173.651 174.090 -0.015 0.000 1.075 70 c CA -1.137 55.141 56.329 -0.084 0.000 1.272 70 c CB -0.431 42.031 42.510 -0.081 0.000 1.670 70 c HN 0.620 nan 8.230 nan 0.000 0.516 71 L N 5.701 126.938 121.223 0.024 0.000 2.483 71 L HA 0.214 4.554 4.340 -0.000 0.000 0.275 71 L C 1.251 178.177 176.870 0.093 0.000 1.220 71 L CA 0.479 55.368 54.840 0.082 0.000 0.833 71 L CB 0.434 42.579 42.059 0.144 0.000 1.102 71 L HN 0.814 nan 8.230 nan 0.000 0.490 72 N N 0.196 118.975 118.700 0.132 0.000 2.285 72 N HA 0.040 4.780 4.740 -0.000 0.000 0.262 72 N C 0.448 176.016 175.510 0.097 0.000 1.299 72 N CA -0.478 52.636 53.050 0.107 0.000 0.930 72 N CB 0.365 38.924 38.487 0.120 0.000 1.157 72 N HN 0.490 nan 8.380 nan 0.000 0.532 73 T N -0.467 114.119 114.554 0.053 0.000 2.881 73 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 73 T C 1.676 176.361 174.700 -0.025 0.000 1.068 73 T CA 1.572 63.681 62.100 0.015 0.000 1.131 73 T CB -0.460 68.409 68.868 0.001 0.000 0.871 73 T HN 0.579 nan 8.240 nan 0.000 0.479 74 T N -0.049 114.485 114.554 -0.033 0.000 2.904 74 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 74 T C 1.224 175.657 174.700 -0.445 0.000 1.059 74 T CA 0.836 62.803 62.100 -0.223 0.000 1.137 74 T CB -0.197 68.543 68.868 -0.213 0.000 0.879 74 T HN 0.590 nan 8.240 nan 0.000 0.467 75 W N 0.835 122.138 121.300 0.005 0.000 2.993 75 W HA 0.387 5.047 4.660 -0.000 0.000 0.290 75 W C 0.817 177.343 176.519 0.012 0.000 1.203 75 W CA -0.830 56.521 57.345 0.009 0.000 1.582 75 W CB 0.132 29.595 29.460 0.005 0.000 1.033 75 W HN -0.026 nan 8.180 nan 0.000 0.594 76 N N 1.947 120.746 118.700 0.166 0.000 2.468 76 N HA -0.047 4.693 4.740 -0.000 0.000 0.265 76 N C -0.143 175.407 175.510 0.068 0.000 1.199 76 N CA 1.064 54.180 53.050 0.111 0.000 0.928 76 N CB 0.315 38.844 38.487 0.070 0.000 1.059 76 N HN 0.049 nan 8.380 nan 0.000 0.467 77 D N 1.937 122.383 120.400 0.076 0.000 2.772 77 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 77 D C 0.177 176.499 176.300 0.036 0.000 1.143 77 D CA 0.718 54.750 54.000 0.052 0.000 0.700 77 D CB -0.217 40.601 40.800 0.030 0.000 1.076 77 D HN 0.623 nan 8.370 nan 0.000 0.430 78 K N -1.254 119.180 120.400 0.057 0.000 2.529 78 K HA 0.150 4.470 4.320 -0.000 0.000 0.215 78 K C 0.422 177.067 176.600 0.075 0.000 1.286 78 K CA -0.025 56.268 56.287 0.009 0.000 0.997 78 K CB 1.138 33.570 32.500 -0.113 0.000 1.063 78 K HN 0.055 nan 8.250 nan 0.000 0.590 79 V N 2.189 122.209 119.914 0.176 0.000 2.585 79 V HA 0.020 4.140 4.120 -0.000 0.000 0.296 79 V C 1.069 177.260 176.094 0.162 0.000 1.035 79 V CA 0.671 63.116 62.300 0.242 0.000 1.084 79 V CB 1.319 33.299 31.823 0.261 0.000 0.953 79 V HN 0.181 nan 8.190 nan 0.000 0.483 80 S N 1.756 117.559 115.700 0.172 0.000 2.604 80 S HA 0.223 4.693 4.470 -0.000 0.000 0.235 80 S C 0.303 174.958 174.600 0.091 0.000 1.043 80 S CA 0.279 58.540 58.200 0.102 0.000 0.997 80 S CB 0.508 63.742 63.200 0.057 0.000 0.956 80 S HN 0.961 nan 8.310 nan 0.000 0.535 81 S N 0.542 116.352 115.700 0.184 0.000 2.552 81 S HA 0.744 5.214 4.470 -0.000 0.000 0.272 81 S C -1.451 173.429 174.600 0.466 0.000 1.150 81 S CA -0.892 57.423 58.200 0.193 0.000 0.849 81 S CB 1.244 64.335 63.200 -0.182 0.000 1.113 81 S HN 0.158 nan 8.310 nan 0.000 0.458 82 I N 0.695 121.601 120.570 0.560 0.000 2.722 82 I HA 0.535 4.704 4.170 -0.000 0.000 0.295 82 I C -0.604 175.847 176.117 0.556 0.000 1.161 82 I CA -0.794 60.819 61.300 0.523 0.000 1.032 82 I CB 2.562 40.707 38.000 0.241 0.000 1.244 82 I HN 0.556 nan 8.210 nan 0.000 0.421 83 R N 3.938 124.684 120.500 0.409 0.000 2.494 83 R HA 0.734 5.074 4.340 -0.000 0.000 0.305 83 R C -1.383 175.016 176.300 0.164 0.000 0.959 83 R CA -0.846 55.375 56.100 0.202 0.000 0.864 83 R CB 2.691 33.031 30.300 0.067 0.000 1.159 83 R HN 0.295 nan 8.270 nan 0.000 0.446 84 V N 5.494 125.507 119.914 0.165 0.000 2.417 84 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 84 V C 0.195 176.359 176.094 0.117 0.000 1.024 84 V CA -0.607 61.770 62.300 0.127 0.000 0.861 84 V CB 1.429 33.330 31.823 0.129 0.000 0.985 84 V HN 0.674 nan 8.190 nan 0.000 0.436 85 I N 1.468 122.112 120.570 0.124 0.000 3.174 85 I HA 0.984 5.154 4.170 -0.000 0.000 0.313 85 I C -0.038 176.190 176.117 0.186 0.000 1.155 85 I CA -1.285 60.089 61.300 0.124 0.000 0.977 85 I CB 2.258 40.295 38.000 0.061 0.000 1.248 85 I HN 0.560 nan 8.210 nan 0.000 0.453 86 A N 2.606 125.499 122.820 0.121 0.000 2.401 86 A HA 0.404 4.724 4.320 -0.000 0.000 0.259 86 A C -0.331 177.201 177.584 -0.087 0.000 1.103 86 A CA -0.281 51.741 52.037 -0.025 0.000 0.789 86 A CB 0.143 19.103 19.000 -0.066 0.000 1.035 86 A HN 0.811 nan 8.150 nan 0.000 0.491 87 N N 0.000 118.592 118.700 -0.181 0.000 1.763 87 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 87 N CA 0.000 52.979 53.050 -0.118 0.000 0.885 87 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667