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 1ffo_1_E 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 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.309 55.300 0.015 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 I N -0.399 120.197 120.570 0.042 0.000 3.809 1 I HA 0.109 4.279 4.170 0.000 0.000 0.325 1 I C 0.433 176.623 176.117 0.121 0.000 1.447 1 I CA -0.281 61.044 61.300 0.041 0.000 1.027 1 I CB 0.466 38.537 38.000 0.118 0.000 1.567 1 I HN 0.120 nan 8.210 nan 0.000 0.616 2 Q N 2.965 122.836 119.800 0.119 0.000 2.722 2 Q HA 0.257 4.598 4.340 0.000 0.000 0.214 2 Q C 0.080 176.185 176.000 0.175 0.000 1.109 2 Q CA 0.222 56.136 55.803 0.185 0.000 1.066 2 Q CB 0.757 29.574 28.738 0.131 0.000 1.290 2 Q HN 0.267 nan 8.270 nan 0.000 0.620 3 K N -0.094 120.419 120.400 0.189 0.000 2.212 3 K HA 0.014 4.334 4.320 0.000 0.000 0.388 3 K C -1.488 175.180 176.600 0.114 0.000 1.624 3 K CA 0.071 56.440 56.287 0.137 0.000 1.232 3 K CB 0.080 32.670 32.500 0.149 0.000 1.420 3 K HN 0.591 nan 8.250 nan 0.000 0.461 4 T N 6.079 120.687 114.554 0.089 0.000 2.822 4 T HA 0.071 4.421 4.350 0.000 0.000 0.288 4 T C -2.172 172.552 174.700 0.040 0.000 0.991 4 T CA -0.218 61.919 62.100 0.062 0.000 1.176 4 T CB 0.288 69.190 68.868 0.057 0.000 0.951 4 T HN 0.327 nan 8.240 nan 0.000 0.526 5 P HA 0.126 nan 4.420 nan 0.000 0.272 5 P C -0.718 176.602 177.300 0.033 0.000 1.223 5 P CA -0.529 62.593 63.100 0.035 0.000 0.784 5 P CB 0.707 32.368 31.700 -0.064 0.000 0.923 6 Q N 1.863 121.691 119.800 0.046 0.000 2.293 6 Q HA 0.542 4.883 4.340 0.000 0.000 0.261 6 Q C -0.102 175.917 176.000 0.031 0.000 0.960 6 Q CA -0.511 55.312 55.803 0.034 0.000 0.882 6 Q CB 1.745 30.499 28.738 0.026 0.000 1.275 6 Q HN 0.467 nan 8.270 nan 0.000 0.445 7 I N 1.348 121.948 120.570 0.051 0.000 2.509 7 I HA 0.375 4.545 4.170 0.000 0.000 0.293 7 I C -0.089 176.111 176.117 0.138 0.000 1.020 7 I CA -0.621 60.725 61.300 0.076 0.000 1.088 7 I CB 1.821 39.850 38.000 0.049 0.000 1.267 7 I HN 0.235 nan 8.210 nan 0.000 0.430 8 Q N 4.534 124.471 119.800 0.227 0.000 2.285 8 Q HA 0.581 4.921 4.340 0.000 0.000 0.269 8 Q C -1.596 174.651 176.000 0.412 0.000 1.030 8 Q CA -0.656 55.342 55.803 0.324 0.000 0.788 8 Q CB 3.585 32.552 28.738 0.382 0.000 1.266 8 Q HN 0.431 nan 8.270 nan 0.000 0.438 9 V N 4.285 124.428 119.914 0.382 0.000 2.495 9 V HA 0.648 4.768 4.120 0.000 0.000 0.298 9 V C -1.217 175.198 176.094 0.534 0.000 1.031 9 V CA -0.511 61.970 62.300 0.302 0.000 0.871 9 V CB 1.035 32.995 31.823 0.229 0.000 0.988 9 V HN 0.743 nan 8.190 nan 0.000 0.432 10 Y N 1.425 121.878 120.300 0.254 0.000 2.662 10 Y HA 0.665 5.216 4.550 0.000 0.000 0.334 10 Y C -0.313 175.684 175.900 0.162 0.000 1.185 10 Y CA -1.289 57.029 58.100 0.363 0.000 1.074 10 Y CB 0.574 39.165 38.460 0.219 0.000 1.330 10 Y HN 0.563 nan 8.280 nan 0.000 0.458 11 S N 1.346 117.272 115.700 0.378 0.000 2.617 11 S HA 0.379 4.849 4.470 0.000 0.000 0.269 11 S C 0.877 175.558 174.600 0.135 0.000 1.292 11 S CA -0.373 57.923 58.200 0.160 0.000 1.010 11 S CB 1.914 65.331 63.200 0.360 0.000 0.944 11 S HN 1.024 nan 8.310 nan 0.000 0.536 12 R N 0.387 120.856 120.500 -0.051 0.000 2.119 12 R HA 0.013 4.353 4.340 0.000 0.000 0.222 12 R C -0.110 175.999 176.300 -0.319 0.000 1.088 12 R CA 0.849 56.809 56.100 -0.234 0.000 0.984 12 R CB -0.029 29.984 30.300 -0.479 0.000 0.884 12 R HN 0.768 nan 8.270 nan 0.000 0.447 13 H N 0.211 119.349 119.070 0.114 0.000 2.747 13 H HA 0.315 4.871 4.556 0.000 0.000 0.371 13 H C -2.469 172.931 175.328 0.120 0.000 1.161 13 H CA -2.900 53.202 56.048 0.090 0.000 1.167 13 H CB 1.591 31.381 29.762 0.048 0.000 1.732 13 H HN 0.065 nan 8.280 nan 0.000 0.544 14 P HA -0.001 nan 4.420 nan 0.000 0.260 14 P C -2.384 175.020 177.300 0.173 0.000 1.185 14 P CA -0.738 62.467 63.100 0.175 0.000 0.763 14 P CB -0.198 31.572 31.700 0.117 0.000 0.776 15 P HA 0.040 nan 4.420 nan 0.000 0.267 15 P C -0.404 176.965 177.300 0.115 0.000 1.201 15 P CA 0.600 63.821 63.100 0.203 0.000 0.775 15 P CB 0.854 32.780 31.700 0.376 0.000 0.854 16 E N 1.041 121.282 120.200 0.068 0.000 2.565 16 E HA 0.121 4.472 4.350 0.000 0.000 0.343 16 E C -0.897 175.712 176.600 0.015 0.000 0.968 16 E CA -0.626 55.797 56.400 0.038 0.000 0.773 16 E CB 0.277 29.989 29.700 0.019 0.000 1.513 16 E HN 0.422 nan 8.360 nan 0.000 0.384 17 N N 0.891 119.615 118.700 0.039 0.000 1.830 17 N HA -0.080 4.660 4.740 0.000 0.000 0.322 17 N C 1.136 176.645 175.510 -0.001 0.000 1.272 17 N CA 1.863 54.932 53.050 0.031 0.000 0.789 17 N CB 0.160 38.675 38.487 0.047 0.000 1.014 17 N HN 0.849 nan 8.380 nan 0.000 0.502 18 G N 0.474 109.262 108.800 -0.021 0.000 2.153 18 G HA2 -0.362 3.598 3.960 0.000 0.000 0.252 18 G HA3 -0.362 3.598 3.960 0.000 0.000 0.252 18 G C -0.030 174.837 174.900 -0.055 0.000 0.994 18 G CA 0.520 45.601 45.100 -0.031 0.000 0.698 18 G HN 0.718 nan 8.290 nan 0.000 0.521 19 K N 0.584 120.931 120.400 -0.088 0.000 2.376 19 K HA 0.558 4.878 4.320 0.000 0.000 0.257 19 K C -2.709 173.802 176.600 -0.148 0.000 0.939 19 K CA -2.447 53.786 56.287 -0.090 0.000 0.809 19 K CB 1.983 34.447 32.500 -0.060 0.000 1.121 19 K HN -0.093 nan 8.250 nan 0.000 0.425 20 P HA -0.043 nan 4.420 nan 0.000 0.258 20 P C -1.105 176.133 177.300 -0.103 0.000 1.172 20 P CA 0.288 63.317 63.100 -0.119 0.000 0.762 20 P CB 0.373 32.043 31.700 -0.051 0.000 0.764 21 N N 2.917 121.499 118.700 -0.197 0.000 2.831 21 N HA 0.520 5.260 4.740 0.000 0.000 0.276 21 N C -1.341 174.215 175.510 0.077 0.000 1.416 21 N CA -0.686 52.325 53.050 -0.065 0.000 0.799 21 N CB 1.572 39.935 38.487 -0.207 0.000 1.554 21 N HN 0.076 nan 8.380 nan 0.000 0.541 22 I N 1.787 122.459 120.570 0.170 0.000 2.465 22 I HA 0.328 4.498 4.170 0.000 0.000 0.291 22 I C -0.656 175.486 176.117 0.042 0.000 1.014 22 I CA -0.868 60.525 61.300 0.155 0.000 1.093 22 I CB 2.155 40.161 38.000 0.010 0.000 1.267 22 I HN 0.321 nan 8.210 nan 0.000 0.431 23 L N 7.393 128.435 121.223 -0.301 0.000 2.325 23 L HA 0.543 4.883 4.340 0.000 0.000 0.279 23 L C -0.668 175.910 176.870 -0.486 0.000 1.054 23 L CA 0.066 54.448 54.840 -0.764 0.000 0.804 23 L CB 0.922 41.991 42.059 -1.650 0.000 1.200 23 L HN 0.504 nan 8.230 nan 0.000 0.436 24 N N 2.836 121.201 118.700 -0.559 0.000 2.272 24 N HA 0.416 5.156 4.740 0.000 0.000 0.305 24 N C -1.613 173.656 175.510 -0.402 0.000 1.103 24 N CA -0.364 52.392 53.050 -0.490 0.000 0.791 24 N CB 2.006 40.033 38.487 -0.768 0.000 1.356 24 N HN 0.605 nan 8.380 nan 0.000 0.486 25 c N 2.926 121.430 118.600 -0.160 0.000 2.386 25 c HA 0.368 4.938 4.570 0.000 0.000 0.318 25 c C -0.976 173.200 174.090 0.144 0.000 1.128 25 c CA -0.704 55.613 56.329 -0.020 0.000 1.438 25 c CB -1.572 40.914 42.510 -0.040 0.000 1.987 25 c HN 0.652 nan 8.230 nan 0.000 0.426 26 Y N 5.994 126.354 120.300 0.101 0.000 2.454 26 Y HA 0.600 5.151 4.550 0.000 0.000 0.345 26 Y C -0.330 175.683 175.900 0.188 0.000 0.970 26 Y CA -0.311 57.907 58.100 0.197 0.000 1.204 26 Y CB 0.740 39.402 38.460 0.338 0.000 1.122 26 Y HN 0.511 nan 8.280 nan 0.000 0.514 27 V N 6.017 125.931 119.914 0.000 0.000 2.435 27 V HA 0.637 4.757 4.120 0.000 0.000 0.290 27 V C 0.087 176.214 176.094 0.055 0.000 1.030 27 V CA -0.461 61.832 62.300 -0.011 0.000 0.881 27 V CB 1.522 33.319 31.823 -0.043 0.000 0.983 27 V HN 0.809 nan 8.190 nan 0.000 0.445 28 T N 2.341 116.947 114.554 0.087 0.000 2.787 28 T HA 0.496 4.846 4.350 0.000 0.000 0.297 28 T C -0.429 174.363 174.700 0.153 0.000 1.221 28 T CA -0.126 62.039 62.100 0.107 0.000 1.006 28 T CB 1.718 70.475 68.868 -0.185 0.000 1.328 28 T HN 0.654 nan 8.240 nan 0.000 0.509 29 Q N -0.112 119.702 119.800 0.022 0.000 2.502 29 Q HA -0.123 4.217 4.340 0.000 0.000 0.273 29 Q C -0.926 175.111 176.000 0.063 0.000 1.127 29 Q CA 1.294 57.111 55.803 0.023 0.000 0.952 29 Q CB -2.209 26.554 28.738 0.041 0.000 1.333 29 Q HN 0.543 nan 8.270 nan 0.000 0.494 30 F N -2.324 117.636 119.950 0.016 0.000 2.523 30 F HA 0.920 5.447 4.527 0.000 0.000 0.329 30 F C -0.017 175.886 175.800 0.171 0.000 1.061 30 F CA -1.033 56.890 58.000 -0.127 0.000 0.967 30 F CB 1.629 40.300 39.000 -0.548 0.000 1.218 30 F HN 0.035 nan 8.300 nan 0.000 0.480 31 H N 0.573 119.842 119.070 0.331 0.000 3.123 31 H HA 0.358 4.914 4.556 0.000 0.000 0.346 31 H C -3.146 172.481 175.328 0.498 0.000 1.138 31 H CA -1.796 54.495 56.048 0.405 0.000 1.273 31 H CB 2.925 32.844 29.762 0.262 0.000 1.926 31 H HN 0.377 nan 8.280 nan 0.000 0.524 32 P HA 0.064 nan 4.420 nan 0.000 0.272 32 P C -1.919 175.426 177.300 0.074 0.000 1.254 32 P CA -0.845 62.385 63.100 0.216 0.000 0.795 32 P CB 0.642 32.437 31.700 0.158 0.000 1.022 33 P HA -0.146 nan 4.420 nan 0.000 0.225 33 P C 0.378 177.671 177.300 -0.011 0.000 1.156 33 P CA 1.174 63.946 63.100 -0.548 0.000 0.787 33 P CB -0.413 30.369 31.700 -1.529 0.000 0.802 34 H N 1.507 120.530 119.070 -0.078 0.000 3.091 34 H HA 0.241 4.797 4.556 0.000 0.000 0.289 34 H C -0.773 174.539 175.328 -0.028 0.000 0.995 34 H CA 0.194 56.204 56.048 -0.062 0.000 1.461 34 H CB -0.043 29.664 29.762 -0.091 0.000 1.510 34 H HN 0.057 nan 8.280 nan 0.000 0.546 35 I N 3.928 124.242 120.570 -0.426 0.000 2.913 35 I HA 0.218 4.388 4.170 0.000 0.000 0.302 35 I C -1.394 174.554 176.117 -0.281 0.000 1.246 35 I CA -0.782 60.243 61.300 -0.459 0.000 1.010 35 I CB 2.611 40.286 38.000 -0.543 0.000 1.259 35 I HN 0.699 nan 8.210 nan 0.000 0.434 36 E N 6.962 127.022 120.200 -0.233 0.000 2.155 36 E HA 0.536 4.886 4.350 0.000 0.000 0.264 36 E C -1.549 174.974 176.600 -0.128 0.000 0.886 36 E CA -0.571 55.753 56.400 -0.127 0.000 0.752 36 E CB 1.368 31.024 29.700 -0.073 0.000 1.133 36 E HN 0.443 nan 8.360 nan 0.000 0.414 37 I N 3.814 124.317 120.570 -0.113 0.000 2.406 37 I HA 0.265 4.435 4.170 0.000 0.000 0.290 37 I C -0.242 175.824 176.117 -0.085 0.000 0.999 37 I CA -0.626 60.610 61.300 -0.106 0.000 1.124 37 I CB 1.794 39.729 38.000 -0.109 0.000 1.289 37 I HN 0.390 nan 8.210 nan 0.000 0.441 38 Q N 6.163 125.913 119.800 -0.083 0.000 2.342 38 Q HA 0.596 4.936 4.340 0.000 0.000 0.267 38 Q C -1.056 174.891 176.000 -0.088 0.000 1.038 38 Q CA -0.901 54.855 55.803 -0.077 0.000 0.832 38 Q CB 3.046 31.744 28.738 -0.067 0.000 1.323 38 Q HN 0.491 nan 8.270 nan 0.000 0.448 39 M N 3.966 123.514 119.600 -0.086 0.000 2.066 39 M HA 0.401 4.882 4.480 0.000 0.000 0.340 39 M C -0.963 175.291 176.300 -0.076 0.000 1.053 39 M CA -0.290 54.953 55.300 -0.095 0.000 0.983 39 M CB 0.480 33.015 32.600 -0.110 0.000 1.520 39 M HN 0.442 nan 8.290 nan 0.000 0.428 40 L N 3.018 124.189 121.223 -0.086 0.000 2.343 40 L HA 0.581 4.921 4.340 0.000 0.000 0.275 40 L C 0.159 176.978 176.870 -0.085 0.000 1.056 40 L CA -0.700 54.092 54.840 -0.081 0.000 0.804 40 L CB 1.330 43.329 42.059 -0.101 0.000 1.203 40 L HN 0.615 nan 8.230 nan 0.000 0.440 41 K N 3.157 123.482 120.400 -0.125 0.000 2.559 41 K HA 0.258 4.578 4.320 0.000 0.000 0.249 41 K C -0.692 175.780 176.600 -0.213 0.000 0.958 41 K CA -0.473 55.628 56.287 -0.310 0.000 0.901 41 K CB 0.560 32.911 32.500 -0.250 0.000 1.124 41 K HN 0.670 nan 8.250 nan 0.000 0.437 42 N N 3.397 121.987 118.700 -0.184 0.000 2.727 42 N HA -0.179 4.562 4.740 0.000 0.000 0.251 42 N C 0.511 176.011 175.510 -0.017 0.000 1.040 42 N CA 1.321 54.333 53.050 -0.064 0.000 0.712 42 N CB -1.322 37.118 38.487 -0.078 0.000 0.912 42 N HN 1.129 nan 8.380 nan 0.000 0.545 43 G N -0.992 107.816 108.800 0.014 0.000 2.200 43 G HA2 -0.397 3.563 3.960 0.000 0.000 0.268 43 G HA3 -0.397 3.563 3.960 0.000 0.000 0.268 43 G C 0.152 175.044 174.900 -0.013 0.000 0.986 43 G CA 1.401 46.512 45.100 0.018 0.000 0.677 43 G HN 0.723 nan 8.290 nan 0.000 0.532 44 K N 0.869 121.249 120.400 -0.034 0.000 2.265 44 K HA 0.511 4.831 4.320 0.000 0.000 0.267 44 K C 0.599 177.176 176.600 -0.039 0.000 0.994 44 K CA -0.929 55.339 56.287 -0.032 0.000 0.860 44 K CB 0.735 33.216 32.500 -0.032 0.000 1.099 44 K HN 0.196 nan 8.250 nan 0.000 0.448 45 K N 5.444 125.824 120.400 -0.033 0.000 2.504 45 K HA -0.028 4.292 4.320 0.000 0.000 0.278 45 K C -0.556 176.025 176.600 -0.031 0.000 1.025 45 K CA 0.234 56.499 56.287 -0.036 0.000 1.093 45 K CB 0.164 32.645 32.500 -0.031 0.000 0.873 45 K HN 0.650 nan 8.250 nan 0.000 0.483 46 I N 7.700 128.250 120.570 -0.034 0.000 2.396 46 I HA 0.227 4.398 4.170 0.000 0.000 0.292 46 I C -1.533 174.566 176.117 -0.030 0.000 0.999 46 I CA -2.225 59.061 61.300 -0.022 0.000 1.310 46 I CB 1.263 39.254 38.000 -0.016 0.000 1.404 46 I HN 0.680 nan 8.210 nan 0.000 0.496 47 P HA 0.201 nan 4.420 nan 0.000 0.280 47 P C -0.720 176.559 177.300 -0.036 0.000 1.272 47 P CA -0.517 62.567 63.100 -0.027 0.000 0.819 47 P CB 0.705 32.395 31.700 -0.017 0.000 1.122 48 K N -1.809 118.566 120.400 -0.040 0.000 3.048 48 K HA -0.116 4.204 4.320 0.000 0.000 0.274 48 K C -0.152 176.398 176.600 -0.084 0.000 1.098 48 K CA 0.166 56.422 56.287 -0.052 0.000 0.807 48 K CB -2.271 30.206 32.500 -0.038 0.000 1.217 48 K HN 0.219 nan 8.250 nan 0.000 0.477 49 V N 2.433 122.291 119.914 -0.094 0.000 2.434 49 V HA -0.072 4.048 4.120 0.000 0.000 0.281 49 V C 1.008 176.991 176.094 -0.185 0.000 1.005 49 V CA 0.728 62.944 62.300 -0.140 0.000 1.089 49 V CB 0.171 31.924 31.823 -0.118 0.000 0.978 49 V HN 0.154 nan 8.190 nan 0.000 0.474 50 E N 5.794 125.807 120.200 -0.310 0.000 2.354 50 E HA 0.375 4.725 4.350 0.000 0.000 0.269 50 E C -0.404 175.990 176.600 -0.344 0.000 1.036 50 E CA -0.468 55.719 56.400 -0.354 0.000 0.876 50 E CB 0.780 30.184 29.700 -0.493 0.000 1.009 50 E HN 0.444 nan 8.360 nan 0.000 0.416 51 M N 1.343 120.860 119.600 -0.139 0.000 2.598 51 M HA 0.263 4.743 4.480 0.000 0.000 0.317 51 M C 0.054 176.395 176.300 0.069 0.000 1.179 51 M CA -0.879 54.410 55.300 -0.019 0.000 0.936 51 M CB 1.578 34.172 32.600 -0.010 0.000 1.713 51 M HN 0.551 nan 8.290 nan 0.000 0.460 52 S N 0.124 115.909 115.700 0.140 0.000 2.652 52 S HA 0.425 4.895 4.470 0.000 0.000 0.270 52 S C -0.299 174.355 174.600 0.091 0.000 1.243 52 S CA -0.833 57.455 58.200 0.147 0.000 0.999 52 S CB 0.920 64.225 63.200 0.175 0.000 0.973 52 S HN 0.591 nan 8.310 nan 0.000 0.544 53 D N 0.866 121.309 120.400 0.072 0.000 2.399 53 D HA 0.108 4.748 4.640 0.000 0.000 0.241 53 D C -0.186 176.132 176.300 0.030 0.000 1.133 53 D CA 0.442 54.471 54.000 0.047 0.000 0.890 53 D CB 0.428 41.252 40.800 0.040 0.000 1.201 53 D HN 0.541 nan 8.370 nan 0.000 0.432 54 M N 1.250 120.870 119.600 0.034 0.000 2.180 54 M HA 0.113 4.594 4.480 0.000 0.000 0.358 54 M C -0.526 175.783 176.300 0.014 0.000 1.233 54 M CA 0.294 55.613 55.300 0.031 0.000 1.114 54 M CB 0.544 33.191 32.600 0.077 0.000 1.594 54 M HN 0.178 nan 8.290 nan 0.000 0.467 55 S N 3.836 119.423 115.700 -0.189 0.000 2.570 55 S HA 0.761 5.231 4.470 0.000 0.000 0.286 55 S C -1.021 173.341 174.600 -0.396 0.000 1.099 55 S CA -0.834 57.184 58.200 -0.304 0.000 0.913 55 S CB 1.460 64.396 63.200 -0.439 0.000 1.085 55 S HN 0.596 nan 8.310 nan 0.000 0.480 56 F N -0.582 119.191 119.950 -0.295 0.000 2.613 56 F HA 0.928 5.455 4.527 0.000 0.000 0.342 56 F C 0.012 175.809 175.800 -0.005 0.000 1.066 56 F CA -0.914 56.860 58.000 -0.377 0.000 1.002 56 F CB 0.556 38.958 39.000 -0.997 0.000 1.319 56 F HN 0.432 nan 8.300 nan 0.000 0.495 57 S N 0.048 115.915 115.700 0.278 0.000 2.767 57 S HA 0.318 4.788 4.470 0.000 0.000 0.300 57 S C 0.736 175.353 174.600 0.029 0.000 1.123 57 S CA -0.938 57.328 58.200 0.111 0.000 0.992 57 S CB 1.509 64.735 63.200 0.043 0.000 1.138 57 S HN 0.561 nan 8.310 nan 0.000 0.550 58 K N 1.465 121.796 120.400 -0.116 0.000 2.281 58 K HA -0.133 4.187 4.320 0.000 0.000 0.203 58 K C 0.697 177.059 176.600 -0.397 0.000 1.046 58 K CA 1.252 57.384 56.287 -0.258 0.000 0.938 58 K CB -0.464 31.916 32.500 -0.200 0.000 0.737 58 K HN 0.658 nan 8.250 nan 0.000 0.458 59 D N -1.768 118.501 120.400 -0.219 0.000 2.325 59 D HA -0.087 4.554 4.640 0.000 0.000 0.225 59 D C 0.253 176.549 176.300 -0.006 0.000 1.096 59 D CA -0.305 53.598 54.000 -0.161 0.000 0.844 59 D CB -0.367 40.414 40.800 -0.032 0.000 0.925 59 D HN 0.318 nan 8.370 nan 0.000 0.513 60 W N 0.093 121.391 121.300 -0.003 0.000 1.281 60 W HA -0.323 4.337 4.660 0.000 0.000 0.233 60 W C 0.785 177.150 176.519 -0.257 0.000 0.961 60 W CA 0.585 57.815 57.345 -0.192 0.000 0.387 60 W CB -2.166 27.194 29.460 -0.167 0.000 1.962 60 W HN 0.195 nan 8.180 nan 0.000 1.278 61 S N 1.055 116.817 115.700 0.105 0.000 2.576 61 S HA 0.469 4.939 4.470 0.000 0.000 0.272 61 S C -0.253 174.224 174.600 -0.205 0.000 1.352 61 S CA -0.221 58.003 58.200 0.039 0.000 1.021 61 S CB 0.703 63.931 63.200 0.047 0.000 0.887 61 S HN 0.094 nan 8.310 nan 0.000 0.542 62 F N 0.955 120.688 119.950 -0.363 0.000 2.497 62 F HA 0.678 5.205 4.527 0.000 0.000 0.331 62 F C -0.031 175.352 175.800 -0.695 0.000 1.060 62 F CA -0.761 56.923 58.000 -0.527 0.000 0.989 62 F CB 1.395 39.932 39.000 -0.772 0.000 1.245 62 F HN 0.778 nan 8.300 nan 0.000 0.486 63 Y N 0.087 120.291 120.300 -0.161 0.000 2.571 63 Y HA 0.814 5.364 4.550 0.000 0.000 0.341 63 Y C -1.696 174.343 175.900 0.232 0.000 1.076 63 Y CA -1.749 56.354 58.100 0.005 0.000 1.029 63 Y CB 1.365 39.787 38.460 -0.064 0.000 1.308 63 Y HN 0.639 nan 8.280 nan 0.000 0.461 64 I N 2.909 123.699 120.570 0.366 0.000 2.918 64 I HA 0.510 4.680 4.170 0.000 0.000 0.301 64 I C -2.147 174.170 176.117 0.334 0.000 1.312 64 I CA -1.264 60.208 61.300 0.287 0.000 1.007 64 I CB 2.427 40.580 38.000 0.256 0.000 1.281 64 I HN 0.797 nan 8.210 nan 0.000 0.440 65 L N 6.611 128.027 121.223 0.322 0.000 2.316 65 L HA 0.772 5.112 4.340 0.000 0.000 0.280 65 L C -0.521 176.505 176.870 0.259 0.000 1.006 65 L CA -0.037 55.002 54.840 0.332 0.000 0.836 65 L CB 1.221 43.462 42.059 0.304 0.000 1.221 65 L HN 0.601 nan 8.230 nan 0.000 0.418 66 A N 5.066 127.991 122.820 0.175 0.000 2.290 66 A HA 0.759 5.079 4.320 0.000 0.000 0.310 66 A C -0.846 176.793 177.584 0.092 0.000 1.202 66 A CA -0.343 51.743 52.037 0.082 0.000 0.837 66 A CB 0.225 19.221 19.000 -0.008 0.000 1.139 66 A HN 0.881 nan 8.150 nan 0.000 0.509 67 H N -0.368 118.652 119.070 -0.083 0.000 3.008 67 H HA 0.845 5.401 4.556 0.000 0.000 0.354 67 H C -1.458 173.802 175.328 -0.114 0.000 1.252 67 H CA -0.464 55.505 56.048 -0.133 0.000 1.117 67 H CB 1.592 31.279 29.762 -0.124 0.000 1.857 67 H HN 0.608 nan 8.280 nan 0.000 0.547 68 T N 0.340 114.842 114.554 -0.087 0.000 2.942 68 T HA 0.235 4.586 4.350 0.000 0.000 0.327 68 T C -1.286 173.405 174.700 -0.015 0.000 1.360 68 T CA -0.707 61.337 62.100 -0.094 0.000 1.055 68 T CB 1.534 70.332 68.868 -0.118 0.000 1.261 68 T HN 0.688 nan 8.240 nan 0.000 0.485 69 E N 2.526 122.756 120.200 0.051 0.000 2.390 69 E HA 0.580 4.931 4.350 0.000 0.000 0.261 69 E C -0.630 176.103 176.600 0.221 0.000 1.076 69 E CA -0.439 56.036 56.400 0.126 0.000 0.905 69 E CB 0.685 30.434 29.700 0.081 0.000 0.984 69 E HN 0.482 nan 8.360 nan 0.000 0.427 70 F N -2.177 117.698 119.950 -0.125 0.000 2.769 70 F HA 0.359 4.887 4.527 0.000 0.000 0.313 70 F C -1.618 174.092 175.800 -0.150 0.000 1.146 70 F CA -1.114 56.798 58.000 -0.147 0.000 0.934 70 F CB 1.027 39.842 39.000 -0.309 0.000 1.283 70 F HN 0.139 nan 8.300 nan 0.000 0.443 71 T N 4.467 118.782 114.554 -0.399 0.000 2.864 71 T HA 0.482 4.832 4.350 0.000 0.000 0.310 71 T C -2.784 171.691 174.700 -0.376 0.000 1.040 71 T CA -1.099 60.726 62.100 -0.458 0.000 0.977 71 T CB 1.287 70.057 68.868 -0.164 0.000 0.976 71 T HN 0.537 nan 8.240 nan 0.000 0.459 72 P HA 0.229 nan 4.420 nan 0.000 0.269 72 P C 0.031 177.368 177.300 0.063 0.000 1.215 72 P CA -0.104 62.905 63.100 -0.150 0.000 0.780 72 P CB 0.987 32.603 31.700 -0.140 0.000 0.898 73 T N -2.121 112.561 114.554 0.213 0.000 2.538 73 T HA 0.250 4.601 4.350 0.000 0.000 0.237 73 T C 0.833 175.641 174.700 0.180 0.000 0.818 73 T CA -0.331 61.863 62.100 0.158 0.000 1.193 73 T CB 1.021 69.976 68.868 0.145 0.000 1.497 73 T HN 0.459 nan 8.240 nan 0.000 0.503 74 E N -0.259 120.023 120.200 0.137 0.000 2.434 74 E HA 0.069 4.419 4.350 0.000 0.000 0.207 74 E C 1.618 178.290 176.600 0.120 0.000 0.929 74 E CA 0.851 57.322 56.400 0.119 0.000 1.001 74 E CB 0.385 30.131 29.700 0.077 0.000 1.016 74 E HN 0.796 nan 8.360 nan 0.000 0.502 75 T N -1.938 112.687 114.554 0.117 0.000 3.018 75 T HA 0.098 4.448 4.350 0.000 0.000 0.246 75 T C 0.577 175.344 174.700 0.111 0.000 1.026 75 T CA -0.338 61.820 62.100 0.095 0.000 1.081 75 T CB -0.053 68.851 68.868 0.061 0.000 0.970 75 T HN -0.127 nan 8.240 nan 0.000 0.475 76 D N 3.718 124.202 120.400 0.140 0.000 2.455 76 D HA 0.233 4.873 4.640 0.000 0.000 0.241 76 D C 0.451 176.845 176.300 0.157 0.000 1.138 76 D CA 0.670 54.721 54.000 0.085 0.000 0.877 76 D CB 1.305 42.160 40.800 0.092 0.000 1.187 76 D HN 0.571 nan 8.370 nan 0.000 0.451 77 T N -0.051 114.513 114.554 0.016 0.000 2.888 77 T HA 0.615 4.965 4.350 0.000 0.000 0.284 77 T C -0.759 173.928 174.700 -0.022 0.000 1.017 77 T CA -0.653 61.565 62.100 0.197 0.000 1.022 77 T CB 0.875 69.877 68.868 0.225 0.000 1.013 77 T HN 0.201 nan 8.240 nan 0.000 0.465 78 Y N 0.469 120.953 120.300 0.307 0.000 2.570 78 Y HA 0.836 5.386 4.550 0.000 0.000 0.345 78 Y C 0.370 176.307 175.900 0.062 0.000 1.014 78 Y CA -0.748 57.411 58.100 0.099 0.000 1.063 78 Y CB 2.389 40.786 38.460 -0.105 0.000 1.272 78 Y HN 1.228 nan 8.280 nan 0.000 0.477 79 A N -0.020 122.800 122.820 -0.001 0.000 2.511 79 A HA 0.690 5.010 4.320 0.000 0.000 0.293 79 A C -2.005 175.474 177.584 -0.175 0.000 1.098 79 A CA -0.728 51.180 52.037 -0.215 0.000 0.643 79 A CB 1.052 19.543 19.000 -0.848 0.000 1.302 79 A HN 0.856 nan 8.150 nan 0.000 0.446 80 c N 0.217 118.710 118.600 -0.178 0.000 2.482 80 c HA 0.860 5.430 4.570 0.000 0.000 0.317 80 c C -0.336 173.678 174.090 -0.126 0.000 1.197 80 c CA -0.395 55.859 56.329 -0.125 0.000 1.432 80 c CB 0.819 43.284 42.510 -0.075 0.000 2.062 80 c HN 0.903 nan 8.230 nan 0.000 0.471 81 R N 4.292 124.726 120.500 -0.110 0.000 2.480 81 R HA 0.795 5.135 4.340 0.000 0.000 0.306 81 R C -1.749 174.502 176.300 -0.081 0.000 0.958 81 R CA -0.349 55.697 56.100 -0.090 0.000 0.861 81 R CB 1.633 31.883 30.300 -0.084 0.000 1.171 81 R HN 0.635 nan 8.270 nan 0.000 0.445 82 V N 4.759 124.628 119.914 -0.074 0.000 2.531 82 V HA 0.372 4.492 4.120 0.000 0.000 0.301 82 V C -0.543 175.510 176.094 -0.069 0.000 1.034 82 V CA -0.775 61.470 62.300 -0.091 0.000 0.865 82 V CB 1.841 33.597 31.823 -0.112 0.000 0.995 82 V HN 0.647 nan 8.190 nan 0.000 0.424 83 K N 3.605 123.957 120.400 -0.079 0.000 2.274 83 K HA 0.625 4.945 4.320 0.000 0.000 0.262 83 K C -1.487 175.070 176.600 -0.072 0.000 0.961 83 K CA -0.619 55.635 56.287 -0.054 0.000 0.833 83 K CB 1.296 33.767 32.500 -0.048 0.000 1.102 83 K HN 0.927 nan 8.250 nan 0.000 0.436 84 H N 1.923 120.908 119.070 -0.140 0.000 2.865 84 H HA 0.181 4.737 4.556 0.000 0.000 0.362 84 H C -0.179 175.111 175.328 -0.063 0.000 1.114 84 H CA -0.504 55.443 56.048 -0.168 0.000 1.208 84 H CB 1.504 31.163 29.762 -0.172 0.000 1.727 84 H HN 0.653 nan 8.280 nan 0.000 0.534 85 D N 2.288 122.380 120.400 -0.514 0.000 2.411 85 D HA -0.114 4.526 4.640 0.000 0.000 0.226 85 D C 1.027 177.319 176.300 -0.014 0.000 0.988 85 D CA 1.305 55.181 54.000 -0.206 0.000 0.938 85 D CB 0.117 40.805 40.800 -0.187 0.000 0.883 85 D HN 0.509 nan 8.370 nan 0.000 0.525 86 S N -1.006 114.818 115.700 0.206 0.000 2.540 86 S HA 0.168 4.638 4.470 0.000 0.000 0.218 86 S C 0.684 175.375 174.600 0.152 0.000 0.977 86 S CA -0.456 57.889 58.200 0.242 0.000 0.918 86 S CB 0.167 63.593 63.200 0.376 0.000 0.806 86 S HN 0.030 nan 8.310 nan 0.000 0.496 87 M N 1.352 121.024 119.600 0.120 0.000 2.142 87 M HA 0.561 5.041 4.480 0.000 0.000 0.299 87 M C 0.681 177.008 176.300 0.045 0.000 0.960 87 M CA -0.571 54.773 55.300 0.074 0.000 0.920 87 M CB 1.953 34.593 32.600 0.068 0.000 1.541 87 M HN 0.086 nan 8.290 nan 0.000 0.429 88 A N 2.820 125.662 122.820 0.036 0.000 2.285 88 A HA -0.080 4.240 4.320 0.000 0.000 0.214 88 A C 0.406 178.002 177.584 0.020 0.000 1.188 88 A CA 1.333 53.385 52.037 0.025 0.000 0.707 88 A CB -0.651 18.363 19.000 0.023 0.000 0.771 88 A HN 0.867 nan 8.150 nan 0.000 0.488 89 E N -1.581 118.631 120.200 0.021 0.000 2.388 89 E HA 0.411 4.761 4.350 0.000 0.000 0.281 89 E C -3.305 173.304 176.600 0.014 0.000 1.046 89 E CA -2.250 54.159 56.400 0.016 0.000 0.825 89 E CB 0.695 30.405 29.700 0.017 0.000 1.243 89 E HN 0.033 nan 8.360 nan 0.000 0.438 90 P HA 0.061 nan 4.420 nan 0.000 0.271 90 P C -1.085 176.216 177.300 0.002 0.000 1.218 90 P CA -0.157 62.941 63.100 -0.004 0.000 0.780 90 P CB 0.951 32.643 31.700 -0.013 0.000 0.901 91 K N 1.302 121.700 120.400 -0.004 0.000 2.244 91 K HA 0.441 4.762 4.320 0.000 0.000 0.260 91 K C -0.759 175.833 176.600 -0.014 0.000 0.951 91 K CA -0.419 55.870 56.287 0.003 0.000 0.826 91 K CB 1.036 33.542 32.500 0.010 0.000 1.108 91 K HN 0.363 nan 8.250 nan 0.000 0.433 92 T N 2.182 116.733 114.554 -0.006 0.000 2.823 92 T HA 0.363 4.714 4.350 0.000 0.000 0.279 92 T C -1.330 173.354 174.700 -0.028 0.000 0.998 92 T CA -0.736 61.331 62.100 -0.055 0.000 0.994 92 T CB 1.595 70.421 68.868 -0.070 0.000 0.960 92 T HN 0.373 nan 8.240 nan 0.000 0.448 93 V N 4.103 123.967 119.914 -0.084 0.000 2.577 93 V HA 0.595 4.715 4.120 0.000 0.000 0.303 93 V C -1.730 174.332 176.094 -0.054 0.000 1.042 93 V CA -0.793 61.516 62.300 0.015 0.000 0.872 93 V CB 0.965 32.824 31.823 0.061 0.000 0.998 93 V HN 0.833 nan 8.190 nan 0.000 0.423 94 Y N 4.432 124.797 120.300 0.108 0.000 2.301 94 Y HA 0.396 4.946 4.550 0.000 0.000 0.328 94 Y C -0.002 176.032 175.900 0.223 0.000 1.242 94 Y CA 0.234 58.428 58.100 0.158 0.000 1.323 94 Y CB 0.974 39.508 38.460 0.125 0.000 1.266 94 Y HN 0.847 nan 8.280 nan 0.000 0.527 95 W N 4.436 125.860 121.300 0.208 0.000 2.322 95 W HA 0.249 4.909 4.660 0.000 0.000 0.307 95 W C -0.829 175.802 176.519 0.187 0.000 1.220 95 W CA -0.798 56.643 57.345 0.160 0.000 1.210 95 W CB 0.575 30.106 29.460 0.118 0.000 1.223 95 W HN 0.373 nan 8.180 nan 0.000 0.511 96 D N 6.469 126.662 120.400 -0.345 0.000 2.461 96 D HA 0.095 4.735 4.640 0.000 0.000 0.240 96 D C 1.540 177.362 176.300 -0.797 0.000 1.094 96 D CA -0.451 53.289 54.000 -0.434 0.000 0.868 96 D CB 0.897 41.597 40.800 -0.166 0.000 1.062 96 D HN 0.714 nan 8.370 nan 0.000 0.530 97 R N 2.157 121.915 120.500 -1.236 0.000 2.407 97 R HA -0.148 4.193 4.340 0.000 0.000 0.241 97 R C -0.493 175.595 176.300 -0.353 0.000 1.180 97 R CA 1.010 56.509 56.100 -1.002 0.000 1.048 97 R CB -0.074 29.768 30.300 -0.764 0.000 0.847 97 R HN 0.173 nan 8.270 nan 0.000 0.488 98 D N -0.001 120.240 120.400 -0.264 0.000 2.368 98 D HA 0.234 4.874 4.640 0.000 0.000 0.218 98 D C 0.355 176.606 176.300 -0.082 0.000 1.112 98 D CA 0.303 54.230 54.000 -0.122 0.000 0.834 98 D CB 0.322 41.067 40.800 -0.092 0.000 0.953 98 D HN 0.269 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.545 119.600 -0.092 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 99 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411