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 1qr1_1_E 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 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 I N 1.690 122.248 120.570 -0.019 0.000 2.775 1 I HA -0.016 4.154 4.170 0.000 0.000 0.290 1 I C -0.137 176.016 176.117 0.060 0.000 1.203 1 I CA 1.017 62.307 61.300 -0.018 0.000 1.433 1 I CB 0.354 38.284 38.000 -0.118 0.000 1.354 1 I HN 0.463 nan 8.210 nan 0.000 0.579 2 Q N 6.790 126.649 119.800 0.098 0.000 2.295 2 Q HA 0.438 4.778 4.340 0.000 0.000 0.259 2 Q C -1.151 174.967 176.000 0.198 0.000 0.966 2 Q CA -0.705 55.210 55.803 0.186 0.000 0.763 2 Q CB 2.081 30.906 28.738 0.145 0.000 1.283 2 Q HN 0.545 nan 8.270 nan 0.000 0.445 3 R N 1.015 121.680 120.500 0.274 0.000 2.445 3 R HA 0.427 4.768 4.340 0.000 0.000 0.308 3 R C -0.405 176.015 176.300 0.199 0.000 0.961 3 R CA -0.546 55.681 56.100 0.212 0.000 0.862 3 R CB 2.093 32.510 30.300 0.195 0.000 1.144 3 R HN 0.296 nan 8.270 nan 0.000 0.447 4 T N 4.731 119.360 114.554 0.125 0.000 2.869 4 T HA 0.243 4.593 4.350 0.000 0.000 0.295 4 T C -2.126 172.591 174.700 0.028 0.000 0.987 4 T CA -1.550 60.578 62.100 0.047 0.000 1.109 4 T CB 0.743 69.648 68.868 0.061 0.000 0.932 4 T HN 0.357 nan 8.240 nan 0.000 0.518 5 P HA 0.248 nan 4.420 nan 0.000 0.276 5 P C -0.806 176.490 177.300 -0.007 0.000 1.230 5 P CA -0.435 62.648 63.100 -0.029 0.000 0.776 5 P CB 0.762 32.243 31.700 -0.366 0.000 0.888 6 K N 2.886 123.316 120.400 0.050 0.000 2.144 6 K HA 0.538 4.858 4.320 0.000 0.000 0.270 6 K C 0.040 176.661 176.600 0.036 0.000 1.005 6 K CA -0.542 55.775 56.287 0.049 0.000 0.932 6 K CB 0.679 33.224 32.500 0.075 0.000 1.021 6 K HN 0.451 nan 8.250 nan 0.000 0.462 7 I N 2.010 122.615 120.570 0.058 0.000 2.499 7 I HA 0.213 4.383 4.170 0.000 0.000 0.288 7 I C -0.756 175.454 176.117 0.155 0.000 1.048 7 I CA -0.676 60.673 61.300 0.082 0.000 1.062 7 I CB 1.989 40.012 38.000 0.038 0.000 1.238 7 I HN 0.392 nan 8.210 nan 0.000 0.426 8 Q N 5.243 125.199 119.800 0.259 0.000 2.292 8 Q HA 0.569 4.909 4.340 0.000 0.000 0.270 8 Q C -1.388 174.898 176.000 0.477 0.000 1.024 8 Q CA -0.793 55.220 55.803 0.349 0.000 0.768 8 Q CB 3.487 32.433 28.738 0.348 0.000 1.250 8 Q HN 0.442 nan 8.270 nan 0.000 0.447 9 V N 3.828 123.991 119.914 0.415 0.000 2.398 9 V HA 0.609 4.729 4.120 0.000 0.000 0.286 9 V C -0.836 175.586 176.094 0.546 0.000 1.026 9 V CA -0.633 61.869 62.300 0.336 0.000 0.868 9 V CB -0.070 31.922 31.823 0.280 0.000 0.982 9 V HN 0.726 nan 8.190 nan 0.000 0.443 10 Y N 1.601 122.013 120.300 0.186 0.000 2.750 10 Y HA 0.782 5.332 4.550 0.000 0.000 0.335 10 Y C -0.306 175.637 175.900 0.072 0.000 1.252 10 Y CA -1.335 56.934 58.100 0.282 0.000 1.064 10 Y CB 0.978 39.570 38.460 0.220 0.000 1.321 10 Y HN 0.564 nan 8.280 nan 0.000 0.451 11 S N 0.696 116.585 115.700 0.315 0.000 2.608 11 S HA 0.440 4.910 4.470 0.000 0.000 0.291 11 S C 0.747 175.466 174.600 0.199 0.000 1.146 11 S CA -0.524 57.769 58.200 0.154 0.000 1.043 11 S CB 2.139 65.569 63.200 0.383 0.000 1.037 11 S HN 1.044 nan 8.310 nan 0.000 0.520 12 R N 0.765 121.324 120.500 0.099 0.000 2.096 12 R HA -0.040 4.301 4.340 0.000 0.000 0.235 12 R C 0.121 176.321 176.300 -0.166 0.000 1.127 12 R CA 1.161 57.224 56.100 -0.062 0.000 0.968 12 R CB -0.140 30.049 30.300 -0.186 0.000 0.861 12 R HN 0.795 nan 8.270 nan 0.000 0.440 13 H N -0.721 118.454 119.070 0.175 0.000 2.771 13 H HA 0.354 4.910 4.556 0.000 0.000 0.367 13 H C -2.395 173.035 175.328 0.171 0.000 1.172 13 H CA -2.628 53.504 56.048 0.140 0.000 1.186 13 H CB 1.443 31.270 29.762 0.108 0.000 1.790 13 H HN -0.010 nan 8.280 nan 0.000 0.556 14 P HA 0.022 nan 4.420 nan 0.000 0.264 14 P C -0.662 176.768 177.300 0.217 0.000 1.193 14 P CA 0.015 63.244 63.100 0.215 0.000 0.763 14 P CB 0.341 32.128 31.700 0.146 0.000 0.810 15 A N 3.856 126.832 122.820 0.261 0.000 2.491 15 A HA 0.147 4.468 4.320 0.000 0.000 0.261 15 A C 0.103 177.766 177.584 0.132 0.000 1.101 15 A CA 0.171 52.360 52.037 0.254 0.000 0.772 15 A CB -0.350 18.926 19.000 0.460 0.000 1.043 15 A HN 0.530 nan 8.150 nan 0.000 0.501 16 E N 2.880 123.120 120.200 0.066 0.000 2.216 16 E HA 0.162 4.513 4.350 0.000 0.000 0.260 16 E C -0.972 175.627 176.600 -0.002 0.000 0.880 16 E CA -1.011 55.406 56.400 0.029 0.000 0.765 16 E CB 1.171 30.877 29.700 0.010 0.000 1.174 16 E HN 0.707 nan 8.360 nan 0.000 0.417 17 N N 1.450 120.158 118.700 0.014 0.000 2.357 17 N HA 0.016 4.756 4.740 0.000 0.000 0.257 17 N C 1.098 176.595 175.510 -0.022 0.000 1.250 17 N CA 1.422 54.473 53.050 0.002 0.000 0.862 17 N CB 1.029 39.532 38.487 0.027 0.000 1.066 17 N HN 0.941 nan 8.380 nan 0.000 0.468 18 G N 1.208 109.981 108.800 -0.044 0.000 2.241 18 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 18 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 18 G C -0.187 174.672 174.900 -0.069 0.000 0.998 18 G CA -0.033 45.039 45.100 -0.046 0.000 0.621 18 G HN 0.552 nan 8.290 nan 0.000 0.519 19 K N 1.603 121.949 120.400 -0.089 0.000 2.159 19 K HA 0.559 4.879 4.320 0.000 0.000 0.266 19 K C 0.582 177.090 176.600 -0.154 0.000 0.975 19 K CA 0.107 56.336 56.287 -0.098 0.000 0.865 19 K CB 1.890 34.345 32.500 -0.075 0.000 1.087 19 K HN 0.491 nan 8.250 nan 0.000 0.446 20 S N 2.514 118.135 115.700 -0.133 0.000 2.572 20 S HA 0.171 4.641 4.470 0.000 0.000 0.279 20 S C 0.093 174.618 174.600 -0.125 0.000 1.341 20 S CA -0.372 57.730 58.200 -0.163 0.000 1.043 20 S CB 0.746 63.877 63.200 -0.115 0.000 0.887 20 S HN 0.734 nan 8.310 nan 0.000 0.516 21 N N -0.151 118.460 118.700 -0.149 0.000 3.439 21 N HA 0.531 5.271 4.740 0.000 0.000 0.313 21 N C -2.150 173.451 175.510 0.152 0.000 1.598 21 N CA -0.690 52.416 53.050 0.094 0.000 0.830 21 N CB 1.041 39.528 38.487 0.000 0.000 1.849 21 N HN 0.610 nan 8.380 nan 0.000 0.598 22 F N 0.941 121.062 119.950 0.286 0.000 2.547 22 F HA 0.488 5.015 4.527 0.001 0.000 0.316 22 F C -0.235 175.517 175.800 -0.080 0.000 1.121 22 F CA -0.731 57.355 58.000 0.144 0.000 0.911 22 F CB 1.637 40.648 39.000 0.018 0.000 1.179 22 F HN 0.219 nan 8.300 nan 0.000 0.443 23 L N 5.219 126.216 121.223 -0.377 0.000 2.275 23 L HA 0.544 4.884 4.340 0.000 0.000 0.288 23 L C -0.900 175.711 176.870 -0.432 0.000 1.046 23 L CA -0.174 54.127 54.840 -0.899 0.000 0.805 23 L CB 0.391 41.459 42.059 -1.652 0.000 1.193 23 L HN 0.462 nan 8.230 nan 0.000 0.426 24 N N 3.573 121.971 118.700 -0.505 0.000 2.335 24 N HA 0.481 5.221 4.740 0.000 0.000 0.304 24 N C -1.495 173.798 175.510 -0.362 0.000 1.135 24 N CA -0.350 52.442 53.050 -0.430 0.000 0.817 24 N CB 1.965 39.981 38.487 -0.786 0.000 1.294 24 N HN 0.648 nan 8.380 nan 0.000 0.497 25 c N 2.716 121.278 118.600 -0.062 0.000 2.442 25 c HA 0.412 4.983 4.570 0.000 0.000 0.335 25 c C -1.244 173.023 174.090 0.295 0.000 1.134 25 c CA -0.734 55.649 56.329 0.090 0.000 1.344 25 c CB -1.151 41.389 42.510 0.051 0.000 1.956 25 c HN 0.685 nan 8.230 nan 0.000 0.438 26 Y N 6.553 127.000 120.300 0.245 0.000 2.335 26 Y HA 0.606 5.156 4.550 0.000 0.000 0.339 26 Y C -0.085 175.974 175.900 0.265 0.000 0.987 26 Y CA -0.533 57.754 58.100 0.312 0.000 1.140 26 Y CB 1.318 40.024 38.460 0.410 0.000 1.173 26 Y HN 0.675 nan 8.280 nan 0.000 0.486 27 V N 3.562 123.409 119.914 -0.113 0.000 2.513 27 V HA 0.954 5.075 4.120 0.000 0.000 0.299 27 V C -0.535 175.514 176.094 -0.076 0.000 1.035 27 V CA -0.231 62.002 62.300 -0.112 0.000 0.889 27 V CB 0.935 32.668 31.823 -0.150 0.000 0.988 27 V HN 0.861 nan 8.190 nan 0.000 0.440 28 S N 1.647 117.384 115.700 0.062 0.000 2.656 28 S HA 0.831 5.301 4.470 0.000 0.000 0.273 28 S C 0.640 175.412 174.600 0.287 0.000 1.168 28 S CA 0.028 58.337 58.200 0.182 0.000 0.817 28 S CB 1.106 64.247 63.200 -0.097 0.000 1.146 28 S HN 2.646 nan 8.310 nan 0.000 0.475 29 G N 0.297 109.206 108.800 0.181 0.000 2.168 29 G HA2 -0.199 3.761 3.960 0.000 0.000 0.257 29 G HA3 -0.199 3.761 3.960 0.000 0.000 0.257 29 G C -0.208 174.808 174.900 0.193 0.000 0.997 29 G CA 0.797 45.982 45.100 0.143 0.000 0.708 29 G HN 1.671 nan 8.290 nan 0.000 0.520 30 F N -1.069 118.942 119.950 0.101 0.000 2.497 30 F HA 0.926 5.454 4.527 0.001 0.000 0.331 30 F C 0.073 176.067 175.800 0.323 0.000 1.060 30 F CA -2.061 55.979 58.000 0.066 0.000 0.989 30 F CB 1.456 40.319 39.000 -0.227 0.000 1.245 30 F HN 0.194 nan 8.300 nan 0.000 0.486 31 H N 0.855 120.176 119.070 0.419 0.000 3.140 31 H HA 0.289 4.845 4.556 0.000 0.000 0.336 31 H C -3.046 172.564 175.328 0.471 0.000 1.142 31 H CA -1.294 55.022 56.048 0.447 0.000 1.308 31 H CB 2.975 32.887 29.762 0.251 0.000 1.970 31 H HN 0.496 nan 8.280 nan 0.000 0.521 32 P HA 0.038 nan 4.420 nan 0.000 0.293 32 P C 0.658 178.027 177.300 0.115 0.000 1.298 32 P CA -0.081 63.148 63.100 0.215 0.000 0.757 32 P CB 0.800 32.588 31.700 0.146 0.000 1.262 33 S N -2.636 112.846 115.700 -0.364 0.000 2.527 33 S HA -0.025 4.445 4.470 0.000 0.000 0.222 33 S C 0.116 174.679 174.600 -0.061 0.000 0.985 33 S CA 0.031 57.922 58.200 -0.515 0.000 0.921 33 S CB -1.182 61.241 63.200 -1.295 0.000 0.772 33 S HN 0.347 nan 8.310 nan 0.000 0.529 34 D N 1.505 121.883 120.400 -0.036 0.000 2.383 34 D HA 0.568 5.208 4.640 0.000 0.000 0.252 34 D C -0.527 175.797 176.300 0.040 0.000 1.166 34 D CA 0.234 54.217 54.000 -0.029 0.000 0.879 34 D CB 0.781 41.538 40.800 -0.071 0.000 1.164 34 D HN 0.384 nan 8.370 nan 0.000 0.462 35 I N 0.538 121.107 120.570 -0.000 0.000 2.753 35 I HA 0.142 4.312 4.170 0.000 0.000 0.291 35 I C -1.464 174.586 176.117 -0.112 0.000 1.425 35 I CA -0.656 60.612 61.300 -0.054 0.000 1.039 35 I CB 1.556 39.427 38.000 -0.216 0.000 1.349 35 I HN 0.290 nan 8.210 nan 0.000 0.430 36 E N 6.555 126.672 120.200 -0.138 0.000 2.175 36 E HA 0.592 4.942 4.350 0.000 0.000 0.278 36 E C -1.372 175.061 176.600 -0.278 0.000 0.969 36 E CA -0.834 55.467 56.400 -0.164 0.000 0.796 36 E CB 2.765 32.397 29.700 -0.113 0.000 1.104 36 E HN 0.254 nan 8.360 nan 0.000 0.395 37 V N 3.287 122.935 119.914 -0.442 0.000 2.577 37 V HA 0.325 4.445 4.120 0.000 0.000 0.303 37 V C -0.744 175.048 176.094 -0.503 0.000 1.042 37 V CA -0.832 61.082 62.300 -0.642 0.000 0.872 37 V CB 2.001 33.005 31.823 -1.365 0.000 0.998 37 V HN 0.688 nan 8.190 nan 0.000 0.423 38 D N 3.507 123.731 120.400 -0.293 0.000 2.671 38 D HA 0.624 5.264 4.640 0.000 0.000 0.232 38 D C -0.922 175.313 176.300 -0.109 0.000 1.114 38 D CA -0.333 53.570 54.000 -0.162 0.000 0.858 38 D CB 2.950 43.689 40.800 -0.101 0.000 1.544 38 D HN 0.299 nan 8.370 nan 0.000 0.471 39 L N 1.617 122.804 121.223 -0.061 0.000 2.325 39 L HA 0.556 4.896 4.340 0.000 0.000 0.278 39 L C -0.480 176.391 176.870 0.001 0.000 1.023 39 L CA -0.743 54.077 54.840 -0.033 0.000 0.811 39 L CB 1.304 43.336 42.059 -0.046 0.000 1.249 39 L HN 0.119 nan 8.230 nan 0.000 0.431 40 L N 3.127 124.368 121.223 0.030 0.000 2.362 40 L HA 0.562 4.902 4.340 0.000 0.000 0.271 40 L C -0.470 176.401 176.870 0.001 0.000 1.002 40 L CA -0.682 54.167 54.840 0.016 0.000 0.818 40 L CB 2.124 44.180 42.059 -0.005 0.000 1.298 40 L HN 0.485 nan 8.230 nan 0.000 0.420 41 K N 3.115 123.461 120.400 -0.090 0.000 2.449 41 K HA 0.290 4.610 4.320 0.000 0.000 0.257 41 K C -0.517 175.930 176.600 -0.255 0.000 0.989 41 K CA -0.408 55.667 56.287 -0.353 0.000 0.916 41 K CB 0.510 32.891 32.500 -0.197 0.000 1.136 41 K HN 0.688 nan 8.250 nan 0.000 0.439 42 N N 3.209 121.744 118.700 -0.275 0.000 2.740 42 N HA -0.191 4.550 4.740 0.000 0.000 0.248 42 N C 0.449 175.910 175.510 -0.082 0.000 1.062 42 N CA 1.408 54.371 53.050 -0.145 0.000 0.704 42 N CB -1.256 37.156 38.487 -0.125 0.000 0.968 42 N HN 1.108 nan 8.380 nan 0.000 0.547 43 G N -0.558 108.202 108.800 -0.067 0.000 2.184 43 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 43 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 43 G C -0.181 174.698 174.900 -0.034 0.000 0.975 43 G CA 0.844 45.922 45.100 -0.037 0.000 0.642 43 G HN 0.723 nan 8.290 nan 0.000 0.536 44 E N -0.028 120.147 120.200 -0.042 0.000 2.195 44 E HA 0.552 4.903 4.350 0.000 0.000 0.271 44 E C 0.345 176.933 176.600 -0.021 0.000 0.923 44 E CA -1.145 55.237 56.400 -0.029 0.000 0.790 44 E CB 0.842 30.524 29.700 -0.030 0.000 1.155 44 E HN 0.256 nan 8.360 nan 0.000 0.402 45 R N 4.445 124.936 120.500 -0.015 0.000 2.449 45 R HA 0.152 4.492 4.340 0.000 0.000 0.296 45 R C -0.210 176.089 176.300 -0.001 0.000 1.047 45 R CA -0.094 55.999 56.100 -0.012 0.000 1.018 45 R CB 0.254 30.546 30.300 -0.014 0.000 0.962 45 R HN 0.520 nan 8.270 nan 0.000 0.428 46 I N 5.231 125.805 120.570 0.006 0.000 2.396 46 I HA -0.032 4.138 4.170 0.000 0.000 0.289 46 I C 1.612 177.734 176.117 0.009 0.000 1.056 46 I CA 0.138 61.448 61.300 0.017 0.000 1.365 46 I CB 1.434 39.453 38.000 0.031 0.000 1.407 46 I HN 0.772 nan 8.210 nan 0.000 0.509 47 E N 5.705 125.911 120.200 0.009 0.000 2.216 47 E HA -0.087 4.263 4.350 0.000 0.000 0.192 47 E C 0.868 177.470 176.600 0.004 0.000 0.988 47 E CA 0.466 56.870 56.400 0.006 0.000 0.834 47 E CB 0.227 29.930 29.700 0.005 0.000 0.772 47 E HN 0.291 nan 8.360 nan 0.000 0.479 48 K N 2.223 122.624 120.400 0.001 0.000 2.222 48 K HA 0.221 4.542 4.320 0.000 0.000 0.243 48 K C -1.480 175.106 176.600 -0.023 0.000 1.160 48 K CA -0.322 55.960 56.287 -0.008 0.000 1.090 48 K CB 0.603 33.101 32.500 -0.004 0.000 1.694 48 K HN -0.003 nan 8.250 nan 0.000 0.361 49 V N 3.464 123.362 119.914 -0.027 0.000 2.487 49 V HA 0.355 4.475 4.120 0.000 0.000 0.298 49 V C 0.078 176.096 176.094 -0.127 0.000 1.028 49 V CA -0.877 61.391 62.300 -0.053 0.000 0.860 49 V CB 1.882 33.724 31.823 0.032 0.000 0.991 49 V HN 0.497 nan 8.190 nan 0.000 0.427 50 E N 2.746 122.709 120.200 -0.396 0.000 2.243 50 E HA 0.738 5.088 4.350 0.000 0.000 0.260 50 E C -1.280 174.876 176.600 -0.740 0.000 0.985 50 E CA -0.799 55.251 56.400 -0.584 0.000 0.858 50 E CB 2.361 31.665 29.700 -0.660 0.000 1.210 50 E HN 0.978 nan 8.360 nan 0.000 0.411 51 H N -2.628 116.094 119.070 -0.580 0.000 3.012 51 H HA 0.362 4.919 4.556 0.000 0.000 0.367 51 H C -0.760 174.461 175.328 -0.178 0.000 1.211 51 H CA -1.000 54.718 56.048 -0.551 0.000 1.139 51 H CB 0.708 29.730 29.762 -1.234 0.000 1.838 51 H HN 0.426 nan 8.280 nan 0.000 0.550 52 S N 0.826 116.611 115.700 0.142 0.000 2.596 52 S HA 0.103 4.574 4.470 0.000 0.000 0.260 52 S C -0.253 174.438 174.600 0.152 0.000 1.336 52 S CA -0.606 57.686 58.200 0.153 0.000 0.993 52 S CB 0.373 63.692 63.200 0.198 0.000 0.923 52 S HN 0.682 nan 8.310 nan 0.000 0.567 53 D N 1.010 121.459 120.400 0.082 0.000 2.345 53 D HA 0.143 4.783 4.640 0.000 0.000 0.247 53 D C 0.198 176.515 176.300 0.029 0.000 1.108 53 D CA -0.373 53.664 54.000 0.062 0.000 0.894 53 D CB 0.535 41.349 40.800 0.023 0.000 1.203 53 D HN 0.445 nan 8.370 nan 0.000 0.430 54 L N 1.968 123.212 121.223 0.035 0.000 2.559 54 L HA 0.002 4.342 4.340 0.000 0.000 0.274 54 L C 0.279 177.128 176.870 -0.035 0.000 1.205 54 L CA 1.216 56.062 54.840 0.010 0.000 0.907 54 L CB 0.415 42.490 42.059 0.027 0.000 1.153 54 L HN 0.353 nan 8.230 nan 0.000 0.490 55 S N 4.257 119.840 115.700 -0.196 0.000 2.705 55 S HA 0.842 5.313 4.470 0.000 0.000 0.280 55 S C -1.106 173.240 174.600 -0.425 0.000 1.174 55 S CA -0.560 57.389 58.200 -0.418 0.000 0.823 55 S CB 1.627 64.454 63.200 -0.623 0.000 1.162 55 S HN 0.487 nan 8.310 nan 0.000 0.487 56 F N -0.656 119.130 119.950 -0.272 0.000 2.662 56 F HA 0.825 5.352 4.527 0.000 0.000 0.312 56 F C -0.108 175.766 175.800 0.124 0.000 1.113 56 F CA -0.951 56.970 58.000 -0.131 0.000 0.951 56 F CB 0.808 39.584 39.000 -0.374 0.000 1.344 56 F HN 0.400 nan 8.300 nan 0.000 0.462 57 S N 0.454 116.361 115.700 0.345 0.000 2.671 57 S HA 0.242 4.712 4.470 0.000 0.000 0.272 57 S C 1.080 175.687 174.600 0.012 0.000 1.174 57 S CA -0.751 57.542 58.200 0.154 0.000 1.004 57 S CB 0.996 64.248 63.200 0.087 0.000 1.077 57 S HN 0.777 nan 8.310 nan 0.000 0.553 58 K N 0.834 121.170 120.400 -0.106 0.000 2.209 58 K HA -0.150 4.170 4.320 0.000 0.000 0.204 58 K C 0.606 176.944 176.600 -0.437 0.000 1.048 58 K CA 1.604 57.729 56.287 -0.271 0.000 0.940 58 K CB -0.368 32.019 32.500 -0.187 0.000 0.729 58 K HN 0.659 nan 8.250 nan 0.000 0.451 59 D N -1.937 118.320 120.400 -0.239 0.000 2.319 59 D HA -0.104 4.536 4.640 0.000 0.000 0.230 59 D C -0.110 176.166 176.300 -0.040 0.000 1.094 59 D CA -0.055 53.846 54.000 -0.165 0.000 0.856 59 D CB -0.567 40.215 40.800 -0.031 0.000 0.915 59 D HN 0.396 nan 8.370 nan 0.000 0.517 60 W N 0.026 121.283 121.300 -0.072 0.000 1.828 60 W HA -0.294 4.366 4.660 0.000 0.000 0.253 60 W C 0.434 176.734 176.519 -0.365 0.000 1.019 60 W CA 0.484 57.661 57.345 -0.280 0.000 0.447 60 W CB -2.403 26.855 29.460 -0.336 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.827 116.527 115.700 0.001 0.000 2.576 61 S HA 0.556 5.026 4.470 0.000 0.000 0.276 61 S C -0.116 174.351 174.600 -0.222 0.000 1.339 61 S CA -0.584 57.578 58.200 -0.063 0.000 1.039 61 S CB 0.737 63.963 63.200 0.043 0.000 0.902 61 S HN 0.074 nan 8.310 nan 0.000 0.516 62 F N 1.692 121.457 119.950 -0.310 0.000 2.380 62 F HA 0.549 5.077 4.527 0.000 0.000 0.325 62 F C 0.226 175.762 175.800 -0.440 0.000 1.136 62 F CA -0.516 57.171 58.000 -0.521 0.000 1.171 62 F CB 0.724 39.124 39.000 -1.001 0.000 1.230 62 F HN 0.764 nan 8.300 nan 0.000 0.554 63 Y N -0.239 120.074 120.300 0.022 0.000 2.519 63 Y HA 0.801 5.351 4.550 0.000 0.000 0.336 63 Y C -2.115 173.925 175.900 0.234 0.000 1.089 63 Y CA -1.743 56.426 58.100 0.115 0.000 1.025 63 Y CB 0.956 39.456 38.460 0.067 0.000 1.318 63 Y HN 0.502 nan 8.280 nan 0.000 0.452 64 L N 4.104 125.570 121.223 0.404 0.000 2.434 64 L HA 0.574 4.914 4.340 0.000 0.000 0.260 64 L C -1.723 175.416 176.870 0.449 0.000 0.983 64 L CA -1.136 53.918 54.840 0.357 0.000 0.820 64 L CB 2.656 44.908 42.059 0.321 0.000 1.361 64 L HN 0.757 nan 8.230 nan 0.000 0.410 65 L N 2.270 123.747 121.223 0.423 0.000 2.316 65 L HA 0.534 4.874 4.340 0.000 0.000 0.280 65 L C -1.350 175.730 176.870 0.350 0.000 1.006 65 L CA 0.025 55.161 54.840 0.493 0.000 0.836 65 L CB 0.853 43.180 42.059 0.448 0.000 1.221 65 L HN 0.255 nan 8.230 nan 0.000 0.418 66 Y N 5.185 125.644 120.300 0.265 0.000 2.352 66 Y HA 0.640 5.190 4.550 0.001 0.000 0.326 66 Y C -0.493 175.506 175.900 0.165 0.000 1.166 66 Y CA -0.085 58.098 58.100 0.137 0.000 1.182 66 Y CB 1.445 39.931 38.460 0.043 0.000 1.216 66 Y HN 0.593 nan 8.280 nan 0.000 0.474 67 Y N -1.318 119.067 120.300 0.142 0.000 2.604 67 Y HA 0.702 5.252 4.550 0.000 0.000 0.331 67 Y C -1.115 174.847 175.900 0.104 0.000 1.158 67 Y CA -1.207 56.935 58.100 0.071 0.000 1.056 67 Y CB 1.644 40.139 38.460 0.058 0.000 1.330 67 Y HN 0.548 nan 8.280 nan 0.000 0.457 68 T N 1.019 115.715 114.554 0.237 0.000 2.932 68 T HA 0.341 4.691 4.350 0.000 0.000 0.318 68 T C -1.500 173.159 174.700 -0.068 0.000 1.265 68 T CA -0.691 61.470 62.100 0.101 0.000 1.036 68 T CB 1.536 70.381 68.868 -0.038 0.000 1.209 68 T HN 0.807 nan 8.240 nan 0.000 0.484 69 E N 1.984 122.014 120.200 -0.282 0.000 2.392 69 E HA 0.509 4.859 4.350 0.000 0.000 0.264 69 E C -0.658 175.860 176.600 -0.136 0.000 1.024 69 E CA 0.002 56.048 56.400 -0.589 0.000 0.903 69 E CB 0.482 29.872 29.700 -0.517 0.000 0.963 69 E HN 0.434 nan 8.360 nan 0.000 0.432 70 F N -1.214 118.495 119.950 -0.402 0.000 2.719 70 F HA 0.399 4.926 4.527 -0.000 0.000 0.309 70 F C -1.444 174.221 175.800 -0.225 0.000 1.138 70 F CA -1.116 56.710 58.000 -0.290 0.000 0.943 70 F CB 1.150 39.898 39.000 -0.421 0.000 1.304 70 F HN 0.111 nan 8.300 nan 0.000 0.445 71 T N 4.737 119.032 114.554 -0.431 0.000 2.977 71 T HA 0.434 4.784 4.350 0.000 0.000 0.346 71 T C -2.733 171.687 174.700 -0.467 0.000 1.140 71 T CA -1.089 60.730 62.100 -0.468 0.000 1.040 71 T CB 0.940 69.695 68.868 -0.189 0.000 1.046 71 T HN 0.479 nan 8.240 nan 0.000 0.494 72 P HA 0.185 nan 4.420 nan 0.000 0.269 72 P C -0.203 177.100 177.300 0.005 0.000 1.211 72 P CA 0.047 62.990 63.100 -0.263 0.000 0.781 72 P CB 0.700 32.313 31.700 -0.145 0.000 0.877 73 T N -0.313 114.344 114.554 0.172 0.000 2.841 73 T HA 0.112 4.462 4.350 0.000 0.000 0.296 73 T C 0.928 175.718 174.700 0.150 0.000 1.166 73 T CA -0.466 61.712 62.100 0.130 0.000 1.007 73 T CB 1.785 70.731 68.868 0.130 0.000 1.253 73 T HN 0.452 nan 8.240 nan 0.000 0.511 74 E N 0.216 120.473 120.200 0.095 0.000 2.107 74 E HA -0.078 4.272 4.350 0.000 0.000 0.191 74 E C 1.143 177.794 176.600 0.086 0.000 0.982 74 E CA 0.998 57.446 56.400 0.079 0.000 0.809 74 E CB 0.212 29.940 29.700 0.047 0.000 0.756 74 E HN 0.211 nan 8.360 nan 0.000 0.459 75 K N 0.650 121.101 120.400 0.084 0.000 2.352 75 K HA 0.095 4.415 4.320 0.000 0.000 0.194 75 K C 0.027 176.677 176.600 0.084 0.000 1.038 75 K CA 0.100 56.429 56.287 0.070 0.000 1.023 75 K CB 0.159 32.685 32.500 0.044 0.000 0.840 75 K HN 0.074 nan 8.250 nan 0.000 0.519 76 D N 2.321 122.798 120.400 0.128 0.000 2.424 76 D HA 0.006 4.646 4.640 0.000 0.000 0.244 76 D C -0.287 176.096 176.300 0.137 0.000 1.134 76 D CA 0.501 54.557 54.000 0.093 0.000 0.881 76 D CB 0.954 41.851 40.800 0.163 0.000 1.191 76 D HN 0.023 nan 8.370 nan 0.000 0.445 77 E N 1.550 121.716 120.200 -0.057 0.000 2.166 77 E HA 0.297 4.647 4.350 0.000 0.000 0.275 77 E C -1.183 175.322 176.600 -0.159 0.000 0.941 77 E CA -0.605 55.811 56.400 0.027 0.000 0.784 77 E CB 0.878 30.579 29.700 0.001 0.000 1.115 77 E HN 0.314 nan 8.360 nan 0.000 0.399 78 Y N 0.885 121.344 120.300 0.265 0.000 2.536 78 Y HA 0.729 5.280 4.550 0.001 0.000 0.347 78 Y C -0.002 175.996 175.900 0.163 0.000 1.000 78 Y CA -0.636 57.563 58.100 0.165 0.000 1.051 78 Y CB 2.398 40.895 38.460 0.062 0.000 1.259 78 Y HN 0.580 nan 8.280 nan 0.000 0.468 79 A N 0.448 123.399 122.820 0.218 0.000 2.610 79 A HA 0.653 4.973 4.320 0.000 0.000 0.291 79 A C -1.906 175.721 177.584 0.072 0.000 1.086 79 A CA -0.753 51.372 52.037 0.148 0.000 0.677 79 A CB 1.068 20.127 19.000 0.099 0.000 1.278 79 A HN 0.849 nan 8.150 nan 0.000 0.414 80 c N 0.877 119.509 118.600 0.052 0.000 2.379 80 c HA 0.857 5.428 4.570 0.000 0.000 0.323 80 c C 0.011 174.088 174.090 -0.022 0.000 1.262 80 c CA -0.443 55.884 56.329 -0.003 0.000 1.581 80 c CB 0.469 42.978 42.510 -0.000 0.000 2.221 80 c HN 0.903 nan 8.230 nan 0.000 0.497 81 R N 4.644 125.108 120.500 -0.061 0.000 2.437 81 R HA 0.786 5.126 4.340 0.000 0.000 0.310 81 R C -1.707 174.524 176.300 -0.114 0.000 0.955 81 R CA -0.341 55.720 56.100 -0.066 0.000 0.851 81 R CB 1.472 31.739 30.300 -0.054 0.000 1.161 81 R HN 0.668 nan 8.270 nan 0.000 0.446 82 V N 3.883 123.735 119.914 -0.105 0.000 2.735 82 V HA 0.468 4.588 4.120 0.000 0.000 0.310 82 V C -0.693 175.342 176.094 -0.100 0.000 1.061 82 V CA -0.972 61.243 62.300 -0.142 0.000 0.913 82 V CB 1.973 33.698 31.823 -0.162 0.000 1.005 82 V HN 0.757 nan 8.190 nan 0.000 0.428 83 N N 1.827 120.465 118.700 -0.102 0.000 2.229 83 N HA 0.569 5.309 4.740 0.000 0.000 0.298 83 N C -1.400 174.110 175.510 -0.001 0.000 1.114 83 N CA -0.447 52.575 53.050 -0.047 0.000 0.776 83 N CB 1.994 40.451 38.487 -0.051 0.000 1.501 83 N HN 0.937 nan 8.380 nan 0.000 0.474 84 H N 0.834 119.846 119.070 -0.097 0.000 3.003 84 H HA 0.157 4.713 4.556 0.000 0.000 0.327 84 H C 0.437 175.746 175.328 -0.030 0.000 1.353 84 H CA -0.320 55.679 56.048 -0.080 0.000 1.142 84 H CB 1.231 30.925 29.762 -0.113 0.000 1.864 84 H HN 0.255 nan 8.280 nan 0.000 0.529 85 V N 0.790 120.421 119.914 -0.471 0.000 2.828 85 V HA -0.136 3.984 4.120 0.000 0.000 0.260 85 V C 1.617 177.700 176.094 -0.018 0.000 1.101 85 V CA 2.214 64.385 62.300 -0.215 0.000 1.123 85 V CB -1.534 30.141 31.823 -0.246 0.000 0.704 85 V HN 0.746 nan 8.190 nan 0.000 0.493 86 T N -2.042 112.617 114.554 0.174 0.000 3.107 86 T HA 0.409 4.760 4.350 0.000 0.000 0.249 86 T C 0.307 175.078 174.700 0.119 0.000 1.096 86 T CA -0.028 62.188 62.100 0.192 0.000 1.012 86 T CB -0.462 68.582 68.868 0.292 0.000 0.977 86 T HN 0.454 nan 8.240 nan 0.000 0.527 87 L N 1.341 122.618 121.223 0.090 0.000 2.341 87 L HA 0.436 4.777 4.340 0.000 0.000 0.278 87 L C 1.127 178.012 176.870 0.025 0.000 1.005 87 L CA -0.847 54.023 54.840 0.050 0.000 0.818 87 L CB 2.100 44.183 42.059 0.041 0.000 1.259 87 L HN 0.022 nan 8.230 nan 0.000 0.418 88 S N 1.128 116.839 115.700 0.018 0.000 2.368 88 S HA -0.090 4.380 4.470 0.000 0.000 0.225 88 S C 0.466 175.067 174.600 0.002 0.000 1.030 88 S CA 0.952 59.157 58.200 0.009 0.000 0.999 88 S CB -0.081 63.124 63.200 0.009 0.000 0.844 88 S HN 0.632 nan 8.310 nan 0.000 0.459 89 Q N -0.256 119.545 119.800 0.003 0.000 2.544 89 Q HA 0.476 4.817 4.340 0.000 0.000 0.291 89 Q C -3.069 172.927 176.000 -0.007 0.000 1.068 89 Q CA -2.204 53.596 55.803 -0.004 0.000 0.785 89 Q CB 1.312 30.047 28.738 -0.003 0.000 1.481 89 Q HN -0.057 nan 8.270 nan 0.000 0.430 90 P HA -0.010 nan 4.420 nan 0.000 0.263 90 P C -1.360 175.929 177.300 -0.018 0.000 1.195 90 P CA 0.181 63.267 63.100 -0.023 0.000 0.762 90 P CB 0.386 32.069 31.700 -0.028 0.000 0.799 91 K N 4.355 124.742 120.400 -0.022 0.000 2.248 91 K HA 0.372 4.693 4.320 0.000 0.000 0.281 91 K C -0.627 175.964 176.600 -0.015 0.000 1.054 91 K CA -0.403 55.876 56.287 -0.013 0.000 0.903 91 K CB 0.248 32.740 32.500 -0.013 0.000 1.077 91 K HN 0.426 nan 8.250 nan 0.000 0.474 92 I N 5.208 125.777 120.570 -0.001 0.000 2.378 92 I HA 0.232 4.402 4.170 0.000 0.000 0.291 92 I C -0.621 175.512 176.117 0.027 0.000 0.992 92 I CA -1.106 60.199 61.300 0.008 0.000 1.154 92 I CB 1.812 39.818 38.000 0.009 0.000 1.315 92 I HN 0.321 nan 8.210 nan 0.000 0.448 93 V N 6.253 126.193 119.914 0.043 0.000 2.531 93 V HA 0.483 4.603 4.120 0.000 0.000 0.301 93 V C -0.391 175.766 176.094 0.106 0.000 1.034 93 V CA -0.633 61.709 62.300 0.069 0.000 0.865 93 V CB 1.717 33.585 31.823 0.075 0.000 0.995 93 V HN 0.690 nan 8.190 nan 0.000 0.424 94 K N 4.744 125.212 120.400 0.114 0.000 2.258 94 K HA 0.258 4.578 4.320 0.000 0.000 0.264 94 K C -0.707 176.037 176.600 0.240 0.000 1.007 94 K CA -0.253 56.131 56.287 0.161 0.000 0.941 94 K CB 0.885 33.454 32.500 0.115 0.000 0.966 94 K HN 0.790 nan 8.250 nan 0.000 0.480 95 W N 3.246 124.609 121.300 0.105 0.000 2.287 95 W HA 0.108 4.768 4.660 0.000 0.000 0.313 95 W C -0.696 175.898 176.519 0.126 0.000 1.267 95 W CA -0.198 57.220 57.345 0.122 0.000 1.201 95 W CB 0.602 30.150 29.460 0.145 0.000 1.196 95 W HN 0.460 nan 8.180 nan 0.000 0.536 96 D N 5.754 125.914 120.400 -0.400 0.000 2.505 96 D HA 0.145 4.785 4.640 0.000 0.000 0.250 96 D C 1.289 177.149 176.300 -0.733 0.000 1.164 96 D CA -0.543 53.165 54.000 -0.487 0.000 0.870 96 D CB 1.289 41.989 40.800 -0.166 0.000 1.160 96 D HN 0.689 nan 8.370 nan 0.000 0.549 97 R N 2.366 122.278 120.500 -0.980 0.000 2.249 97 R HA -0.082 4.258 4.340 0.000 0.000 0.230 97 R C -0.215 175.988 176.300 -0.161 0.000 1.121 97 R CA 1.067 56.809 56.100 -0.598 0.000 0.997 97 R CB -0.045 29.963 30.300 -0.487 0.000 0.867 97 R HN 0.202 nan 8.270 nan 0.000 0.465 98 D N 0.139 120.449 120.400 -0.150 0.000 2.336 98 D HA 0.180 4.821 4.640 0.000 0.000 0.228 98 D C 0.425 176.715 176.300 -0.017 0.000 1.120 98 D CA 0.401 54.370 54.000 -0.052 0.000 0.839 98 D CB 0.300 41.068 40.800 -0.053 0.000 0.932 98 D HN 0.307 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.601 119.600 0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.326 55.300 0.043 0.000 0.988 99 M CB 0.000 32.619 32.600 0.032 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411