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 3fon_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0.000 176.331 176.300 0.051 0.000 1.140 0 M CA 0.000 55.319 55.300 0.031 0.000 0.988 0 M CB 0.000 32.645 32.600 0.075 0.000 1.302 1 I N 4.174 124.766 120.570 0.035 0.000 2.331 1 I HA 0.297 4.459 4.170 -0.013 0.000 0.292 1 I C 0.227 176.423 176.117 0.132 0.000 0.998 1 I CA -0.523 60.809 61.300 0.053 0.000 1.267 1 I CB 1.794 39.800 38.000 0.010 0.000 1.386 1 I HN 0.622 nan 8.210 nan 0.000 0.476 2 Q N 5.946 125.839 119.800 0.155 0.000 2.260 2 Q HA 0.451 4.784 4.340 -0.013 0.000 0.242 2 Q C -0.879 175.261 176.000 0.234 0.000 0.932 2 Q CA -0.629 55.318 55.803 0.240 0.000 0.891 2 Q CB 1.570 30.422 28.738 0.189 0.000 1.222 2 Q HN 0.440 nan 8.270 nan 0.000 0.453 3 K N 1.225 121.816 120.400 0.319 0.000 2.426 3 K HA 0.321 4.634 4.320 -0.013 0.000 0.254 3 K C -1.073 175.668 176.600 0.236 0.000 0.936 3 K CA -0.469 55.963 56.287 0.241 0.000 0.801 3 K CB 1.928 34.574 32.500 0.244 0.000 1.139 3 K HN 0.480 nan 8.250 nan 0.000 0.424 4 T N 5.248 119.898 114.554 0.160 0.000 2.834 4 T HA 0.135 4.478 4.350 -0.013 0.000 0.298 4 T C -2.149 172.589 174.700 0.063 0.000 0.966 4 T CA -1.103 61.063 62.100 0.110 0.000 1.141 4 T CB 0.331 69.252 68.868 0.089 0.000 0.905 4 T HN 0.341 nan 8.240 nan 0.000 0.535 5 P HA 0.126 nan 4.420 nan 0.000 0.271 5 P C -0.633 176.678 177.300 0.018 0.000 1.218 5 P CA -0.483 62.619 63.100 0.004 0.000 0.780 5 P CB 0.683 32.247 31.700 -0.227 0.000 0.901 6 Q N 1.735 121.559 119.800 0.040 0.000 2.266 6 Q HA 0.602 4.935 4.340 -0.013 0.000 0.261 6 Q C -0.134 175.869 176.000 0.005 0.000 0.985 6 Q CA -0.627 55.187 55.803 0.020 0.000 0.873 6 Q CB 1.922 30.670 28.738 0.017 0.000 1.306 6 Q HN 0.457 nan 8.270 nan 0.000 0.447 7 I N 1.342 121.927 120.570 0.025 0.000 2.533 7 I HA 0.287 4.449 4.170 -0.013 0.000 0.290 7 I C -0.425 175.761 176.117 0.115 0.000 1.056 7 I CA -0.520 60.809 61.300 0.050 0.000 1.057 7 I CB 2.104 40.121 38.000 0.028 0.000 1.240 7 I HN 0.281 nan 8.210 nan 0.000 0.423 8 Q N 4.818 124.746 119.800 0.213 0.000 2.365 8 Q HA 0.708 5.041 4.340 -0.013 0.000 0.269 8 Q C -1.412 174.839 176.000 0.418 0.000 1.061 8 Q CA -0.948 55.042 55.803 0.312 0.000 0.816 8 Q CB 3.584 32.522 28.738 0.334 0.000 1.325 8 Q HN 0.363 nan 8.270 nan 0.000 0.446 9 V N 3.267 123.417 119.914 0.393 0.000 2.487 9 V HA 0.619 4.731 4.120 -0.013 0.000 0.298 9 V C -1.248 175.136 176.094 0.483 0.000 1.028 9 V CA -0.667 61.810 62.300 0.294 0.000 0.860 9 V CB 0.722 32.681 31.823 0.226 0.000 0.991 9 V HN 0.766 nan 8.190 nan 0.000 0.427 10 Y N 1.621 122.014 120.300 0.156 0.000 2.662 10 Y HA 0.710 5.253 4.550 -0.012 0.000 0.334 10 Y C -0.328 175.571 175.900 -0.002 0.000 1.185 10 Y CA -1.245 57.000 58.100 0.241 0.000 1.074 10 Y CB 0.788 39.352 38.460 0.174 0.000 1.330 10 Y HN 0.552 nan 8.280 nan 0.000 0.458 11 S N 1.415 117.230 115.700 0.192 0.000 2.610 11 S HA 0.392 4.854 4.470 -0.013 0.000 0.273 11 S C 0.895 175.528 174.600 0.054 0.000 1.274 11 S CA -0.408 57.794 58.200 0.004 0.000 1.023 11 S CB 2.034 65.383 63.200 0.249 0.000 0.962 11 S HN 1.028 nan 8.310 nan 0.000 0.523 12 R N 0.754 121.195 120.500 -0.098 0.000 2.081 12 R HA -0.053 4.280 4.340 -0.013 0.000 0.235 12 R C -0.150 175.935 176.300 -0.358 0.000 1.131 12 R CA 1.286 57.231 56.100 -0.259 0.000 0.960 12 R CB -0.213 29.823 30.300 -0.440 0.000 0.856 12 R HN 0.858 nan 8.270 nan 0.000 0.436 13 H N -0.803 118.320 119.070 0.088 0.000 2.670 13 H HA 0.377 4.926 4.556 -0.012 0.000 0.361 13 H C -2.399 173.001 175.328 0.120 0.000 1.169 13 H CA -2.523 53.572 56.048 0.079 0.000 1.198 13 H CB 1.392 31.177 29.762 0.038 0.000 1.700 13 H HN 0.023 nan 8.280 nan 0.000 0.542 14 P HA -0.032 nan 4.420 nan 0.000 0.262 14 P C -2.469 174.946 177.300 0.191 0.000 1.182 14 P CA -0.618 62.596 63.100 0.190 0.000 0.761 14 P CB 0.001 31.780 31.700 0.132 0.000 0.795 15 P HA 0.276 nan 4.420 nan 0.000 0.292 15 P C -0.895 176.484 177.300 0.132 0.000 1.287 15 P CA -0.223 63.012 63.100 0.225 0.000 0.800 15 P CB 1.059 33.046 31.700 0.478 0.000 0.945 16 E N 1.981 122.216 120.200 0.058 0.000 2.182 16 E HA 0.224 4.566 4.350 -0.013 0.000 0.258 16 E C -0.399 176.204 176.600 0.004 0.000 0.879 16 E CA -0.771 55.648 56.400 0.032 0.000 0.754 16 E CB 0.534 30.238 29.700 0.008 0.000 1.162 16 E HN 0.304 nan 8.360 nan 0.000 0.419 17 N N 1.884 120.603 118.700 0.031 0.000 2.138 17 N HA -0.097 4.635 4.740 -0.013 0.000 0.271 17 N C 1.120 176.623 175.510 -0.011 0.000 1.272 17 N CA 1.742 54.805 53.050 0.022 0.000 0.819 17 N CB 0.644 39.156 38.487 0.042 0.000 1.052 17 N HN 0.929 nan 8.380 nan 0.000 0.479 18 G N 0.895 109.675 108.800 -0.033 0.000 2.176 18 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.253 18 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.253 18 G C 0.206 175.071 174.900 -0.059 0.000 0.979 18 G CA 0.607 45.686 45.100 -0.034 0.000 0.641 18 G HN 0.672 nan 8.290 nan 0.000 0.530 19 K N 1.291 121.639 120.400 -0.087 0.000 2.235 19 K HA 0.585 4.898 4.320 -0.013 0.000 0.266 19 K C -2.506 173.997 176.600 -0.161 0.000 0.980 19 K CA -2.337 53.890 56.287 -0.100 0.000 0.849 19 K CB 1.709 34.161 32.500 -0.079 0.000 1.098 19 K HN -0.023 nan 8.250 nan 0.000 0.445 20 P HA 0.077 nan 4.420 nan 0.000 0.268 20 P C -1.041 176.187 177.300 -0.119 0.000 1.205 20 P CA -0.141 62.876 63.100 -0.139 0.000 0.771 20 P CB 0.650 32.309 31.700 -0.070 0.000 0.858 21 N N 1.935 120.561 118.700 -0.123 0.000 3.439 21 N HA 0.469 5.202 4.740 -0.013 0.000 0.313 21 N C -1.859 173.743 175.510 0.153 0.000 1.598 21 N CA -0.396 52.658 53.050 0.008 0.000 0.830 21 N CB 1.264 39.645 38.487 -0.178 0.000 1.849 21 N HN 0.035 nan 8.380 nan 0.000 0.598 22 I N 2.045 122.750 120.570 0.226 0.000 2.533 22 I HA 0.361 4.523 4.170 -0.013 0.000 0.290 22 I C -0.802 175.275 176.117 -0.067 0.000 1.056 22 I CA -0.605 60.772 61.300 0.127 0.000 1.057 22 I CB 1.619 39.624 38.000 0.009 0.000 1.240 22 I HN 0.430 nan 8.210 nan 0.000 0.423 23 L N 7.475 128.434 121.223 -0.440 0.000 2.275 23 L HA 0.479 4.812 4.340 -0.013 0.000 0.288 23 L C -0.319 176.209 176.870 -0.571 0.000 1.046 23 L CA 0.088 54.348 54.840 -0.967 0.000 0.805 23 L CB 0.530 41.644 42.059 -1.574 0.000 1.193 23 L HN 0.435 nan 8.230 nan 0.000 0.426 24 N N 3.367 121.672 118.700 -0.658 0.000 2.417 24 N HA 0.395 5.128 4.740 -0.013 0.000 0.300 24 N C -1.318 173.924 175.510 -0.445 0.000 1.102 24 N CA -0.321 52.387 53.050 -0.571 0.000 0.886 24 N CB 1.880 39.782 38.487 -0.974 0.000 1.203 24 N HN 0.615 nan 8.380 nan 0.000 0.496 25 c N 3.507 122.002 118.600 -0.175 0.000 2.344 25 c HA 0.434 4.997 4.570 -0.013 0.000 0.326 25 c C -1.149 173.036 174.090 0.159 0.000 1.201 25 c CA -0.706 55.613 56.329 -0.017 0.000 1.410 25 c CB -1.214 41.277 42.510 -0.031 0.000 2.070 25 c HN 0.650 nan 8.230 nan 0.000 0.445 26 Y N 5.998 126.374 120.300 0.126 0.000 2.356 26 Y HA 0.680 5.222 4.550 -0.014 0.000 0.334 26 Y C -0.786 175.226 175.900 0.186 0.000 0.958 26 Y CA -0.798 57.422 58.100 0.201 0.000 1.196 26 Y CB 1.216 39.876 38.460 0.334 0.000 1.137 26 Y HN 0.516 nan 8.280 nan 0.000 0.485 27 V N 6.600 126.520 119.914 0.010 0.000 2.444 27 V HA 0.624 4.737 4.120 -0.013 0.000 0.294 27 V C -0.187 175.969 176.094 0.104 0.000 1.022 27 V CA -0.356 61.951 62.300 0.011 0.000 0.850 27 V CB 1.512 33.352 31.823 0.029 0.000 0.992 27 V HN 0.872 nan 8.190 nan 0.000 0.426 28 T N 0.880 115.468 114.554 0.056 0.000 2.838 28 T HA 0.559 4.901 4.350 -0.013 0.000 0.292 28 T C -0.428 174.375 174.700 0.172 0.000 1.113 28 T CA -0.624 61.511 62.100 0.059 0.000 1.008 28 T CB 1.962 70.694 68.868 -0.227 0.000 1.259 28 T HN 0.438 nan 8.240 nan 0.000 0.520 29 Q N -0.533 119.310 119.800 0.072 0.000 2.487 29 Q HA -0.143 4.189 4.340 -0.013 0.000 0.279 29 Q C -0.556 175.535 176.000 0.151 0.000 1.228 29 Q CA 0.808 56.656 55.803 0.075 0.000 0.873 29 Q CB -2.664 26.113 28.738 0.066 0.000 1.260 29 Q HN 0.821 nan 8.270 nan 0.000 0.471 30 F N -1.777 118.225 119.950 0.087 0.000 2.556 30 F HA 0.842 5.363 4.527 -0.011 0.000 0.327 30 F C -0.115 175.847 175.800 0.270 0.000 1.059 30 F CA -1.435 56.582 58.000 0.028 0.000 0.953 30 F CB 1.586 40.386 39.000 -0.334 0.000 1.227 30 F HN 0.038 nan 8.300 nan 0.000 0.478 31 H N 1.224 120.542 119.070 0.414 0.000 3.086 31 H HA 0.442 4.990 4.556 -0.013 0.000 0.353 31 H C -3.069 172.539 175.328 0.467 0.000 1.134 31 H CA -1.708 54.590 56.048 0.416 0.000 1.248 31 H CB 2.824 32.751 29.762 0.274 0.000 1.878 31 H HN 0.507 nan 8.280 nan 0.000 0.527 32 P HA 0.097 nan 4.420 nan 0.000 0.274 32 P C -2.286 174.930 177.300 -0.140 0.000 1.260 32 P CA -1.193 61.571 63.100 -0.561 0.000 0.793 32 P CB 0.812 32.322 31.700 -0.317 0.000 1.048 33 P HA -0.071 nan 4.420 nan 0.000 0.227 33 P C 0.568 177.848 177.300 -0.033 0.000 1.161 33 P CA 1.040 63.773 63.100 -0.611 0.000 0.788 33 P CB -0.353 30.521 31.700 -1.376 0.000 0.822 34 H N 0.683 119.685 119.070 -0.114 0.000 3.034 34 H HA 0.338 4.887 4.556 -0.013 0.000 0.324 34 H C -0.255 175.086 175.328 0.022 0.000 1.015 34 H CA 0.600 56.615 56.048 -0.054 0.000 1.429 34 H CB -0.314 29.389 29.762 -0.098 0.000 1.429 34 H HN -0.024 nan 8.280 nan 0.000 0.585 35 I N 3.673 123.887 120.570 -0.593 0.000 2.918 35 I HA 0.275 4.438 4.170 -0.013 0.000 0.301 35 I C -1.415 174.393 176.117 -0.514 0.000 1.312 35 I CA -0.616 60.408 61.300 -0.461 0.000 1.007 35 I CB 1.907 39.620 38.000 -0.478 0.000 1.281 35 I HN 0.722 nan 8.210 nan 0.000 0.440 36 E N 6.853 126.850 120.200 -0.339 0.000 2.199 36 E HA 0.589 4.932 4.350 -0.013 0.000 0.265 36 E C -1.390 175.112 176.600 -0.162 0.000 0.882 36 E CA -0.553 55.714 56.400 -0.222 0.000 0.759 36 E CB 2.725 32.337 29.700 -0.147 0.000 1.148 36 E HN 0.362 nan 8.360 nan 0.000 0.412 37 I N 2.524 123.016 120.570 -0.131 0.000 2.466 37 I HA 0.227 4.389 4.170 -0.013 0.000 0.289 37 I C -0.477 175.592 176.117 -0.081 0.000 1.026 37 I CA -0.584 60.652 61.300 -0.107 0.000 1.078 37 I CB 1.778 39.719 38.000 -0.097 0.000 1.249 37 I HN 0.340 nan 8.210 nan 0.000 0.429 38 Q N 6.227 125.983 119.800 -0.074 0.000 2.345 38 Q HA 0.679 5.012 4.340 -0.013 0.000 0.268 38 Q C -1.132 174.832 176.000 -0.061 0.000 1.054 38 Q CA -0.846 54.920 55.803 -0.061 0.000 0.835 38 Q CB 3.322 32.029 28.738 -0.052 0.000 1.339 38 Q HN 0.538 nan 8.270 nan 0.000 0.447 39 M N 2.695 122.263 119.600 -0.053 0.000 2.436 39 M HA 0.530 5.002 4.480 -0.013 0.000 0.331 39 M C -1.068 175.223 176.300 -0.014 0.000 1.135 39 M CA -0.544 54.728 55.300 -0.047 0.000 0.987 39 M CB 1.383 33.941 32.600 -0.070 0.000 1.687 39 M HN 0.350 nan 8.290 nan 0.000 0.445 40 L N 2.246 123.475 121.223 0.010 0.000 2.354 40 L HA 0.646 4.978 4.340 -0.013 0.000 0.269 40 L C -0.578 176.326 176.870 0.056 0.000 1.005 40 L CA -0.843 54.009 54.840 0.020 0.000 0.819 40 L CB 2.148 44.203 42.059 -0.008 0.000 1.311 40 L HN 0.623 nan 8.230 nan 0.000 0.423 41 K N 2.697 123.091 120.400 -0.011 0.000 2.502 41 K HA 0.315 4.628 4.320 -0.013 0.000 0.254 41 K C -0.565 175.939 176.600 -0.160 0.000 0.947 41 K CA -0.502 55.665 56.287 -0.199 0.000 0.834 41 K CB 0.851 33.288 32.500 -0.104 0.000 1.112 41 K HN 0.639 nan 8.250 nan 0.000 0.427 42 N N 3.359 121.947 118.700 -0.187 0.000 2.714 42 N HA -0.215 4.517 4.740 -0.013 0.000 0.252 42 N C 0.565 176.067 175.510 -0.014 0.000 1.014 42 N CA 1.564 54.569 53.050 -0.075 0.000 0.735 42 N CB -1.259 37.181 38.487 -0.079 0.000 0.924 42 N HN 1.133 nan 8.380 nan 0.000 0.540 43 G N -2.058 106.755 108.800 0.021 0.000 2.189 43 G HA2 -0.387 3.565 3.960 -0.013 0.000 0.267 43 G HA3 -0.387 3.565 3.960 -0.013 0.000 0.267 43 G C 0.144 175.050 174.900 0.010 0.000 0.975 43 G CA 1.228 46.349 45.100 0.035 0.000 0.644 43 G HN 0.481 nan 8.290 nan 0.000 0.537 44 K N 0.656 121.055 120.400 -0.002 0.000 2.207 44 K HA 0.605 4.918 4.320 -0.013 0.000 0.255 44 K C 0.336 176.935 176.600 -0.003 0.000 0.941 44 K CA -0.746 55.539 56.287 -0.003 0.000 0.825 44 K CB 1.119 33.617 32.500 -0.003 0.000 1.119 44 K HN 0.236 nan 8.250 nan 0.000 0.430 45 K N 2.039 122.437 120.400 -0.004 0.000 2.472 45 K HA 0.063 4.375 4.320 -0.013 0.000 0.280 45 K C -0.050 176.551 176.600 0.002 0.000 1.028 45 K CA 0.350 56.634 56.287 -0.006 0.000 1.045 45 K CB 0.106 32.599 32.500 -0.011 0.000 0.902 45 K HN 0.443 nan 8.250 nan 0.000 0.478 46 I N 6.526 127.099 120.570 0.006 0.000 2.396 46 I HA 0.041 4.204 4.170 -0.013 0.000 0.289 46 I C -1.078 175.037 176.117 -0.004 0.000 1.056 46 I CA -1.720 59.589 61.300 0.016 0.000 1.365 46 I CB 1.091 39.110 38.000 0.032 0.000 1.407 46 I HN 0.563 nan 8.210 nan 0.000 0.509 47 P HA -0.070 nan 4.420 nan 0.000 0.227 47 P C 0.457 177.745 177.300 -0.021 0.000 1.161 47 P CA 0.742 63.836 63.100 -0.010 0.000 0.788 47 P CB 0.291 31.989 31.700 -0.004 0.000 0.822 48 K N 1.395 121.781 120.400 -0.023 0.000 2.459 48 K HA 0.309 4.621 4.320 -0.013 0.000 0.218 48 K C -1.325 175.231 176.600 -0.073 0.000 1.067 48 K CA -0.586 55.678 56.287 -0.038 0.000 1.045 48 K CB -0.069 32.417 32.500 -0.023 0.000 1.623 48 K HN -0.151 nan 8.250 nan 0.000 0.509 49 V N 3.117 122.976 119.914 -0.092 0.000 2.384 49 V HA 0.302 4.414 4.120 -0.013 0.000 0.287 49 V C 0.080 176.060 176.094 -0.190 0.000 1.020 49 V CA -0.819 61.394 62.300 -0.144 0.000 0.850 49 V CB 1.618 33.377 31.823 -0.107 0.000 0.987 49 V HN 0.497 nan 8.190 nan 0.000 0.436 50 E N 3.897 123.885 120.200 -0.353 0.000 2.283 50 E HA 0.675 5.018 4.350 -0.013 0.000 0.271 50 E C -0.654 175.800 176.600 -0.244 0.000 1.031 50 E CA -0.387 55.805 56.400 -0.346 0.000 0.868 50 E CB 1.857 31.259 29.700 -0.497 0.000 1.094 50 E HN 0.551 nan 8.360 nan 0.000 0.401 51 M N 1.550 121.099 119.600 -0.085 0.000 2.378 51 M HA 0.228 4.700 4.480 -0.013 0.000 0.289 51 M C -0.781 175.553 176.300 0.057 0.000 1.136 51 M CA -0.536 54.767 55.300 0.005 0.000 0.917 51 M CB 2.037 34.633 32.600 -0.007 0.000 1.669 51 M HN 0.644 nan 8.290 nan 0.000 0.461 52 S N 1.483 117.248 115.700 0.108 0.000 2.596 52 S HA 0.316 4.778 4.470 -0.013 0.000 0.260 52 S C -0.455 174.188 174.600 0.072 0.000 1.336 52 S CA -0.670 57.593 58.200 0.106 0.000 0.993 52 S CB 0.528 63.817 63.200 0.148 0.000 0.923 52 S HN 0.631 nan 8.310 nan 0.000 0.567 53 D N 0.616 121.049 120.400 0.055 0.000 2.312 53 D HA 0.128 4.760 4.640 -0.013 0.000 0.248 53 D C 0.309 176.628 176.300 0.032 0.000 1.086 53 D CA -0.396 53.629 54.000 0.042 0.000 0.948 53 D CB 0.678 41.501 40.800 0.038 0.000 1.162 53 D HN 0.667 nan 8.370 nan 0.000 0.446 54 M N 1.193 120.824 119.600 0.052 0.000 2.274 54 M HA -0.108 4.364 4.480 -0.013 0.000 0.377 54 M C -0.894 175.457 176.300 0.086 0.000 1.428 54 M CA 1.220 56.573 55.300 0.089 0.000 0.907 54 M CB -0.143 32.513 32.600 0.093 0.000 1.974 54 M HN 0.174 nan 8.290 nan 0.000 0.479 55 S N 5.150 120.871 115.700 0.035 0.000 2.542 55 S HA 0.707 5.170 4.470 -0.013 0.000 0.276 55 S C -1.329 173.020 174.600 -0.418 0.000 1.148 55 S CA -0.788 57.255 58.200 -0.261 0.000 0.886 55 S CB 1.449 64.315 63.200 -0.556 0.000 1.109 55 S HN 0.709 nan 8.310 nan 0.000 0.458 56 F N 0.028 119.745 119.950 -0.388 0.000 2.629 56 F HA 0.926 5.445 4.527 -0.013 0.000 0.316 56 F C 0.027 175.852 175.800 0.041 0.000 1.081 56 F CA -0.898 56.888 58.000 -0.358 0.000 0.954 56 F CB 0.902 39.435 39.000 -0.778 0.000 1.337 56 F HN 0.562 nan 8.300 nan 0.000 0.474 57 S N 0.395 116.274 115.700 0.299 0.000 2.768 57 S HA 0.366 4.828 4.470 -0.013 0.000 0.300 57 S C 0.625 175.248 174.600 0.038 0.000 1.122 57 S CA -0.139 58.140 58.200 0.132 0.000 0.995 57 S CB 1.580 64.826 63.200 0.076 0.000 1.195 57 S HN 1.010 nan 8.310 nan 0.000 0.547 58 K N 0.238 120.576 120.400 -0.104 0.000 2.439 58 K HA -0.034 4.278 4.320 -0.013 0.000 0.197 58 K C 0.823 177.201 176.600 -0.369 0.000 1.041 58 K CA 1.544 57.684 56.287 -0.246 0.000 0.970 58 K CB -0.494 31.881 32.500 -0.209 0.000 0.773 58 K HN 0.681 nan 8.250 nan 0.000 0.479 59 D N -1.154 119.123 120.400 -0.205 0.000 2.336 59 D HA -0.114 4.519 4.640 -0.013 0.000 0.229 59 D C -0.153 176.116 176.300 -0.052 0.000 1.061 59 D CA 0.056 53.952 54.000 -0.175 0.000 0.875 59 D CB -0.508 40.266 40.800 -0.043 0.000 0.904 59 D HN 0.543 nan 8.370 nan 0.000 0.525 60 W N -0.217 121.079 121.300 -0.006 0.000 1.128 60 W HA -0.279 4.378 4.660 -0.005 0.000 0.234 60 W C 0.366 176.671 176.519 -0.357 0.000 0.970 60 W CA 0.439 57.651 57.345 -0.223 0.000 0.378 60 W CB -2.165 27.135 29.460 -0.266 0.000 1.973 60 W HN 0.185 nan 8.180 nan 0.000 1.173 61 S N 0.946 116.653 115.700 0.012 0.000 2.584 61 S HA 0.625 5.087 4.470 -0.013 0.000 0.273 61 S C -0.295 174.190 174.600 -0.191 0.000 1.311 61 S CA -0.622 57.547 58.200 -0.052 0.000 1.034 61 S CB 0.882 64.101 63.200 0.032 0.000 0.939 61 S HN 0.064 nan 8.310 nan 0.000 0.513 62 F N 1.843 121.606 119.950 -0.312 0.000 2.370 62 F HA 0.568 5.089 4.527 -0.010 0.000 0.324 62 F C 0.259 175.638 175.800 -0.702 0.000 1.116 62 F CA -0.416 57.240 58.000 -0.574 0.000 1.123 62 F CB 0.838 39.322 39.000 -0.860 0.000 1.238 62 F HN 0.775 nan 8.300 nan 0.000 0.536 63 Y N 0.290 120.489 120.300 -0.167 0.000 2.597 63 Y HA 0.811 5.354 4.550 -0.011 0.000 0.340 63 Y C -1.873 174.166 175.900 0.233 0.000 1.097 63 Y CA -1.912 56.203 58.100 0.024 0.000 1.037 63 Y CB 1.282 39.732 38.460 -0.017 0.000 1.305 63 Y HN 0.495 nan 8.280 nan 0.000 0.463 64 I N 2.423 123.276 120.570 0.471 0.000 2.692 64 I HA 0.501 4.663 4.170 -0.013 0.000 0.293 64 I C -2.117 174.233 176.117 0.388 0.000 1.200 64 I CA -0.782 60.730 61.300 0.354 0.000 1.036 64 I CB 2.208 40.383 38.000 0.292 0.000 1.258 64 I HN 0.759 nan 8.210 nan 0.000 0.421 65 L N 7.609 129.052 121.223 0.366 0.000 2.298 65 L HA 0.913 5.246 4.340 -0.013 0.000 0.284 65 L C -0.595 176.407 176.870 0.221 0.000 1.013 65 L CA -0.087 54.958 54.840 0.341 0.000 0.824 65 L CB 0.956 43.203 42.059 0.315 0.000 1.221 65 L HN 0.670 nan 8.230 nan 0.000 0.418 66 A N 4.926 127.837 122.820 0.151 0.000 2.325 66 A HA 0.854 5.167 4.320 -0.013 0.000 0.333 66 A C -1.004 176.618 177.584 0.064 0.000 1.155 66 A CA -0.377 51.698 52.037 0.063 0.000 0.814 66 A CB 0.654 19.650 19.000 -0.006 0.000 1.206 66 A HN 0.932 nan 8.150 nan 0.000 0.482 67 H N -0.761 118.260 119.070 -0.082 0.000 3.037 67 H HA 0.806 5.354 4.556 -0.012 0.000 0.355 67 H C -1.644 173.614 175.328 -0.115 0.000 1.263 67 H CA -0.186 55.778 56.048 -0.140 0.000 1.129 67 H CB 1.436 31.116 29.762 -0.137 0.000 1.861 67 H HN 0.716 nan 8.280 nan 0.000 0.546 68 T N 0.308 114.810 114.554 -0.086 0.000 2.889 68 T HA 0.234 4.577 4.350 -0.013 0.000 0.315 68 T C -1.119 173.578 174.700 -0.005 0.000 1.291 68 T CA -0.662 61.386 62.100 -0.087 0.000 1.028 68 T CB 1.795 70.599 68.868 -0.108 0.000 1.235 68 T HN 0.675 nan 8.240 nan 0.000 0.491 69 E N 1.762 121.990 120.200 0.048 0.000 2.398 69 E HA 0.488 4.831 4.350 -0.013 0.000 0.263 69 E C -0.662 176.042 176.600 0.173 0.000 1.046 69 E CA 0.008 56.470 56.400 0.103 0.000 0.908 69 E CB 0.460 30.202 29.700 0.069 0.000 0.963 69 E HN 0.447 nan 8.360 nan 0.000 0.431 70 F N -1.748 118.101 119.950 -0.169 0.000 2.719 70 F HA 0.414 4.933 4.527 -0.013 0.000 0.309 70 F C -1.452 174.228 175.800 -0.201 0.000 1.138 70 F CA -1.158 56.700 58.000 -0.236 0.000 0.943 70 F CB 1.130 39.779 39.000 -0.585 0.000 1.304 70 F HN 0.106 nan 8.300 nan 0.000 0.445 71 T N 3.671 117.983 114.554 -0.403 0.000 2.892 71 T HA 0.521 4.863 4.350 -0.013 0.000 0.311 71 T C -2.885 171.608 174.700 -0.343 0.000 1.033 71 T CA -1.168 60.669 62.100 -0.437 0.000 0.991 71 T CB 1.360 70.144 68.868 -0.141 0.000 0.981 71 T HN 0.390 nan 8.240 nan 0.000 0.457 72 P HA 0.336 nan 4.420 nan 0.000 0.269 72 P C -0.123 177.233 177.300 0.094 0.000 1.215 72 P CA -0.155 62.925 63.100 -0.032 0.000 0.780 72 P CB 0.542 32.294 31.700 0.086 0.000 0.898 73 T N -3.210 111.475 114.554 0.219 0.000 2.816 73 T HA 0.278 4.621 4.350 -0.013 0.000 0.299 73 T C 0.813 175.611 174.700 0.163 0.000 1.230 73 T CA -0.802 61.383 62.100 0.141 0.000 1.007 73 T CB 1.253 70.191 68.868 0.118 0.000 1.289 73 T HN 0.412 nan 8.240 nan 0.000 0.508 74 E N -0.158 120.105 120.200 0.105 0.000 2.347 74 E HA -0.055 4.287 4.350 -0.013 0.000 0.196 74 E C 1.529 178.181 176.600 0.085 0.000 1.008 74 E CA 1.316 57.769 56.400 0.088 0.000 0.852 74 E CB -0.181 29.550 29.700 0.052 0.000 0.783 74 E HN 0.704 nan 8.360 nan 0.000 0.505 75 T N -0.178 114.429 114.554 0.088 0.000 3.018 75 T HA -0.007 4.335 4.350 -0.013 0.000 0.246 75 T C 0.303 175.044 174.700 0.069 0.000 1.026 75 T CA -0.264 61.874 62.100 0.063 0.000 1.081 75 T CB 0.086 68.978 68.868 0.040 0.000 0.970 75 T HN -0.080 nan 8.240 nan 0.000 0.475 76 D N 3.364 123.826 120.400 0.102 0.000 2.389 76 D HA 0.244 4.876 4.640 -0.013 0.000 0.247 76 D C 0.468 176.807 176.300 0.066 0.000 1.128 76 D CA 0.412 54.433 54.000 0.035 0.000 0.884 76 D CB 1.532 42.362 40.800 0.049 0.000 1.194 76 D HN 0.539 nan 8.370 nan 0.000 0.441 77 T N -0.391 114.118 114.554 -0.076 0.000 2.929 77 T HA 0.635 4.978 4.350 -0.013 0.000 0.284 77 T C -0.610 173.997 174.700 -0.155 0.000 1.014 77 T CA -0.589 61.547 62.100 0.061 0.000 1.051 77 T CB 0.860 69.781 68.868 0.088 0.000 1.028 77 T HN 0.240 nan 8.240 nan 0.000 0.485 78 Y N -0.347 120.174 120.300 0.368 0.000 2.581 78 Y HA 0.748 5.291 4.550 -0.012 0.000 0.345 78 Y C 0.150 176.203 175.900 0.255 0.000 1.036 78 Y CA -0.969 57.280 58.100 0.249 0.000 1.042 78 Y CB 2.429 40.974 38.460 0.141 0.000 1.289 78 Y HN 1.211 nan 8.280 nan 0.000 0.471 79 A N 0.286 123.240 122.820 0.224 0.000 2.586 79 A HA 0.704 5.016 4.320 -0.013 0.000 0.290 79 A C -1.943 175.617 177.584 -0.040 0.000 1.086 79 A CA -0.757 51.296 52.037 0.027 0.000 0.665 79 A CB 1.173 20.007 19.000 -0.278 0.000 1.279 79 A HN 0.889 nan 8.150 nan 0.000 0.423 80 c N 0.466 119.013 118.600 -0.089 0.000 2.498 80 c HA 0.903 5.466 4.570 -0.013 0.000 0.316 80 c C -0.228 173.795 174.090 -0.113 0.000 1.209 80 c CA -0.441 55.840 56.329 -0.081 0.000 1.518 80 c CB 0.957 43.436 42.510 -0.051 0.000 2.147 80 c HN 0.990 nan 8.230 nan 0.000 0.483 81 R N 4.405 124.845 120.500 -0.099 0.000 2.476 81 R HA 0.764 5.096 4.340 -0.013 0.000 0.305 81 R C -1.943 174.304 176.300 -0.089 0.000 0.965 81 R CA -0.344 55.696 56.100 -0.101 0.000 0.867 81 R CB 1.551 31.795 30.300 -0.094 0.000 1.176 81 R HN 0.640 nan 8.270 nan 0.000 0.447 82 V N 4.727 124.589 119.914 -0.088 0.000 2.495 82 V HA 0.398 4.510 4.120 -0.013 0.000 0.298 82 V C -0.535 175.511 176.094 -0.080 0.000 1.031 82 V CA -0.733 61.504 62.300 -0.104 0.000 0.871 82 V CB 1.760 33.505 31.823 -0.130 0.000 0.988 82 V HN 0.692 nan 8.190 nan 0.000 0.432 83 K N 4.657 125.007 120.400 -0.084 0.000 2.358 83 K HA 0.539 4.852 4.320 -0.013 0.000 0.260 83 K C -1.215 175.367 176.600 -0.031 0.000 0.956 83 K CA -0.548 55.711 56.287 -0.048 0.000 0.834 83 K CB 0.989 33.462 32.500 -0.046 0.000 1.102 83 K HN 0.938 nan 8.250 nan 0.000 0.431 84 H N 3.092 122.095 119.070 -0.112 0.000 2.974 84 H HA 0.114 4.663 4.556 -0.012 0.000 0.366 84 H C -0.487 174.821 175.328 -0.034 0.000 1.155 84 H CA -0.459 55.522 56.048 -0.112 0.000 1.186 84 H CB 2.148 31.800 29.762 -0.184 0.000 1.799 84 H HN 0.730 nan 8.280 nan 0.000 0.541 85 D N 1.855 121.892 120.400 -0.606 0.000 2.311 85 D HA -0.151 4.482 4.640 -0.013 0.000 0.212 85 D C 1.892 178.098 176.300 -0.157 0.000 0.972 85 D CA 1.617 55.425 54.000 -0.320 0.000 0.887 85 D CB 0.116 40.733 40.800 -0.306 0.000 0.915 85 D HN 0.566 nan 8.370 nan 0.000 0.497 86 S N -1.063 114.609 115.700 -0.046 0.000 2.474 86 S HA -0.046 4.417 4.470 -0.013 0.000 0.235 86 S C 0.902 175.563 174.600 0.101 0.000 0.997 86 S CA 0.318 58.608 58.200 0.151 0.000 0.949 86 S CB 0.022 63.437 63.200 0.358 0.000 0.766 86 S HN 0.113 nan 8.310 nan 0.000 0.517 87 M N 0.337 119.983 119.600 0.076 0.000 2.326 87 M HA 0.587 5.060 4.480 -0.013 0.000 0.306 87 M C 0.850 177.162 176.300 0.020 0.000 1.054 87 M CA -0.369 54.961 55.300 0.049 0.000 0.922 87 M CB 2.188 34.820 32.600 0.054 0.000 1.632 87 M HN 0.085 nan 8.290 nan 0.000 0.436 88 A N 1.553 124.382 122.820 0.014 0.000 1.969 88 A HA 0.014 4.326 4.320 -0.013 0.000 0.218 88 A C 0.672 178.257 177.584 0.002 0.000 1.169 88 A CA 1.360 53.400 52.037 0.004 0.000 0.635 88 A CB 0.007 19.010 19.000 0.006 0.000 0.810 88 A HN 0.743 nan 8.150 nan 0.000 0.445 89 E N -0.327 119.877 120.200 0.007 0.000 2.207 89 E HA 0.461 4.804 4.350 -0.013 0.000 0.270 89 E C -2.779 173.821 176.600 -0.000 0.000 0.927 89 E CA -2.466 53.936 56.400 0.003 0.000 0.799 89 E CB 0.647 30.351 29.700 0.007 0.000 1.172 89 E HN 0.064 nan 8.360 nan 0.000 0.404 90 P HA 0.095 nan 4.420 nan 0.000 0.269 90 P C -0.553 176.734 177.300 -0.021 0.000 1.209 90 P CA -0.194 62.895 63.100 -0.020 0.000 0.776 90 P CB 0.492 32.175 31.700 -0.029 0.000 0.876 91 K N 1.247 121.628 120.400 -0.030 0.000 2.213 91 K HA 0.461 4.774 4.320 -0.013 0.000 0.270 91 K C -0.914 175.646 176.600 -0.066 0.000 1.002 91 K CA -0.135 56.133 56.287 -0.033 0.000 0.868 91 K CB 0.382 32.869 32.500 -0.022 0.000 1.093 91 K HN 0.293 nan 8.250 nan 0.000 0.454 92 T N 3.585 118.086 114.554 -0.088 0.000 2.786 92 T HA 0.413 4.755 4.350 -0.013 0.000 0.283 92 T C -1.152 173.414 174.700 -0.223 0.000 0.992 92 T CA -0.632 61.353 62.100 -0.193 0.000 0.954 92 T CB 1.068 69.775 68.868 -0.268 0.000 0.934 92 T HN 0.276 nan 8.240 nan 0.000 0.440 93 V N 4.624 124.411 119.914 -0.210 0.000 2.409 93 V HA 0.399 4.511 4.120 -0.013 0.000 0.291 93 V C -0.927 175.097 176.094 -0.117 0.000 1.020 93 V CA -0.964 61.282 62.300 -0.090 0.000 0.848 93 V CB 0.896 32.727 31.823 0.013 0.000 0.990 93 V HN 0.812 nan 8.190 nan 0.000 0.430 94 Y N 2.580 122.942 120.300 0.103 0.000 2.299 94 Y HA 0.258 4.801 4.550 -0.013 0.000 0.326 94 Y C 0.147 176.174 175.900 0.212 0.000 1.164 94 Y CA -0.070 58.116 58.100 0.144 0.000 1.234 94 Y CB 0.853 39.374 38.460 0.103 0.000 1.219 94 Y HN 0.749 nan 8.280 nan 0.000 0.497 95 W N 5.169 126.612 121.300 0.237 0.000 2.303 95 W HA 0.157 4.809 4.660 -0.014 0.000 0.318 95 W C -0.719 175.919 176.519 0.199 0.000 1.362 95 W CA -0.580 56.871 57.345 0.177 0.000 1.234 95 W CB 0.379 29.923 29.460 0.140 0.000 1.248 95 W HN 0.400 nan 8.180 nan 0.000 0.546 96 D N 5.914 126.057 120.400 -0.429 0.000 2.471 96 D HA 0.134 4.766 4.640 -0.013 0.000 0.245 96 D C 1.400 177.175 176.300 -0.874 0.000 1.116 96 D CA -0.572 53.107 54.000 -0.535 0.000 0.853 96 D CB 1.136 41.825 40.800 -0.185 0.000 1.123 96 D HN 0.676 nan 8.370 nan 0.000 0.540 97 R N 2.460 122.295 120.500 -1.109 0.000 2.249 97 R HA -0.110 4.223 4.340 -0.013 0.000 0.230 97 R C -0.083 176.073 176.300 -0.240 0.000 1.121 97 R CA 1.047 56.701 56.100 -0.743 0.000 0.997 97 R CB -0.015 29.975 30.300 -0.518 0.000 0.867 97 R HN 0.184 nan 8.270 nan 0.000 0.465 98 D N 0.123 120.400 120.400 -0.205 0.000 2.349 98 D HA 0.139 4.772 4.640 -0.013 0.000 0.224 98 D C 0.613 176.891 176.300 -0.037 0.000 1.029 98 D CA 0.736 54.686 54.000 -0.084 0.000 0.879 98 D CB 0.248 41.003 40.800 -0.074 0.000 0.906 98 D HN 0.341 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.581 119.600 -0.031 0.000 2.572 99 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 99 M CA 0.000 55.317 55.300 0.028 0.000 0.988 99 M CB 0.000 32.612 32.600 0.020 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411