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 3kyo_1_D 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 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.613 32.600 0.021 0.000 1.302 1 I N 2.487 123.058 120.570 0.002 0.000 2.371 1 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 1 I C -0.102 176.050 176.117 0.059 0.000 1.028 1 I CA -0.050 61.263 61.300 0.022 0.000 1.345 1 I CB 0.554 38.558 38.000 0.006 0.000 1.407 1 I HN 0.721 nan 8.210 nan 0.000 0.501 2 Q N 6.235 126.096 119.800 0.102 0.000 2.257 2 Q HA 0.648 4.988 4.340 -0.000 0.000 0.262 2 Q C -0.607 175.510 176.000 0.194 0.000 0.997 2 Q CA -0.901 55.013 55.803 0.185 0.000 0.873 2 Q CB 2.607 31.448 28.738 0.171 0.000 1.312 2 Q HN 0.467 nan 8.270 nan 0.000 0.450 3 R N 0.481 121.148 120.500 0.278 0.000 2.561 3 R HA 0.362 4.702 4.340 -0.000 0.000 0.297 3 R C -0.759 175.676 176.300 0.226 0.000 0.969 3 R CA -0.482 55.750 56.100 0.220 0.000 0.879 3 R CB 2.239 32.665 30.300 0.211 0.000 1.178 3 R HN 0.471 nan 8.270 nan 0.000 0.445 4 T N 4.041 118.684 114.554 0.148 0.000 2.907 4 T HA 0.260 4.610 4.350 -0.000 0.000 0.298 4 T C -2.151 172.561 174.700 0.020 0.000 1.017 4 T CA -1.554 60.593 62.100 0.078 0.000 1.118 4 T CB 0.711 69.630 68.868 0.084 0.000 0.948 4 T HN 0.311 nan 8.240 nan 0.000 0.531 5 P HA 0.216 nan 4.420 nan 0.000 0.271 5 P C -0.916 176.396 177.300 0.020 0.000 1.216 5 P CA -0.250 62.832 63.100 -0.029 0.000 0.776 5 P CB 0.497 32.043 31.700 -0.256 0.000 0.881 6 K N 2.791 123.230 120.400 0.065 0.000 2.205 6 K HA 0.516 4.836 4.320 -0.000 0.000 0.279 6 K C -0.044 176.589 176.600 0.054 0.000 1.027 6 K CA -0.442 55.880 56.287 0.058 0.000 0.932 6 K CB 0.638 33.180 32.500 0.069 0.000 1.032 6 K HN 0.425 nan 8.250 nan 0.000 0.466 7 I N 2.666 123.276 120.570 0.067 0.000 2.466 7 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 7 I C -0.617 175.590 176.117 0.150 0.000 1.026 7 I CA -0.642 60.709 61.300 0.086 0.000 1.078 7 I CB 1.887 39.917 38.000 0.049 0.000 1.249 7 I HN 0.415 nan 8.210 nan 0.000 0.429 8 Q N 5.376 125.322 119.800 0.244 0.000 2.337 8 Q HA 0.667 5.007 4.340 -0.000 0.000 0.270 8 Q C -1.394 174.871 176.000 0.442 0.000 1.043 8 Q CA -0.887 55.109 55.803 0.322 0.000 0.794 8 Q CB 3.503 32.426 28.738 0.309 0.000 1.281 8 Q HN 0.382 nan 8.270 nan 0.000 0.446 9 V N 3.583 123.746 119.914 0.415 0.000 2.444 9 V HA 0.620 4.740 4.120 -0.000 0.000 0.294 9 V C -1.109 175.268 176.094 0.471 0.000 1.022 9 V CA -0.724 61.764 62.300 0.313 0.000 0.850 9 V CB 0.386 32.340 31.823 0.219 0.000 0.992 9 V HN 0.759 nan 8.190 nan 0.000 0.426 10 Y N 1.709 122.033 120.300 0.039 0.000 2.677 10 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 10 Y C -0.307 175.527 175.900 -0.111 0.000 1.196 10 Y CA -1.278 56.886 58.100 0.106 0.000 1.059 10 Y CB 0.861 39.418 38.460 0.161 0.000 1.315 10 Y HN 0.553 nan 8.280 nan 0.000 0.455 11 S N 1.096 116.884 115.700 0.147 0.000 2.687 11 S HA 0.448 4.918 4.470 -0.000 0.000 0.283 11 S C 0.833 175.494 174.600 0.103 0.000 1.170 11 S CA -0.475 57.735 58.200 0.016 0.000 1.008 11 S CB 2.140 65.482 63.200 0.236 0.000 1.026 11 S HN 1.033 nan 8.310 nan 0.000 0.541 12 R N 0.451 120.948 120.500 -0.005 0.000 2.075 12 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 12 R C 0.045 176.197 176.300 -0.246 0.000 1.126 12 R CA 1.096 57.094 56.100 -0.170 0.000 0.963 12 R CB -0.153 29.944 30.300 -0.339 0.000 0.858 12 R HN 0.779 nan 8.270 nan 0.000 0.435 13 H N -0.469 118.700 119.070 0.166 0.000 2.710 13 H HA 0.356 4.912 4.556 -0.000 0.000 0.361 13 H C -2.366 173.060 175.328 0.163 0.000 1.175 13 H CA -2.835 53.295 56.048 0.137 0.000 1.206 13 H CB 1.201 31.028 29.762 0.109 0.000 1.750 13 H HN 0.015 nan 8.280 nan 0.000 0.553 14 P HA -0.006 nan 4.420 nan 0.000 0.261 14 P C -0.599 176.831 177.300 0.216 0.000 1.173 14 P CA 0.173 63.401 63.100 0.214 0.000 0.760 14 P CB 0.253 32.040 31.700 0.145 0.000 0.783 15 A N 3.255 126.227 122.820 0.254 0.000 2.454 15 A HA 0.255 4.575 4.320 -0.000 0.000 0.260 15 A C 0.263 177.931 177.584 0.140 0.000 1.106 15 A CA 0.011 52.201 52.037 0.255 0.000 0.780 15 A CB -0.274 19.002 19.000 0.461 0.000 1.044 15 A HN 0.587 nan 8.150 nan 0.000 0.498 16 E N 3.151 123.399 120.200 0.081 0.000 2.218 16 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 16 E C -0.893 175.713 176.600 0.011 0.000 0.879 16 E CA -0.878 55.547 56.400 0.041 0.000 0.762 16 E CB 0.714 30.429 29.700 0.025 0.000 1.166 16 E HN 0.704 nan 8.360 nan 0.000 0.415 17 N N 2.535 121.248 118.700 0.021 0.000 2.357 17 N HA 0.079 4.819 4.740 -0.000 0.000 0.257 17 N C 0.924 176.425 175.510 -0.015 0.000 1.250 17 N CA 1.666 54.722 53.050 0.010 0.000 0.862 17 N CB 0.977 39.480 38.487 0.025 0.000 1.066 17 N HN 0.909 nan 8.380 nan 0.000 0.468 18 G N 0.639 109.419 108.800 -0.035 0.000 2.205 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.261 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.261 18 G C -0.145 174.721 174.900 -0.057 0.000 0.980 18 G CA 0.228 45.305 45.100 -0.037 0.000 0.632 18 G HN 0.484 nan 8.290 nan 0.000 0.533 19 K N 0.954 121.309 120.400 -0.075 0.000 2.244 19 K HA 0.628 4.948 4.320 -0.000 0.000 0.260 19 K C 0.261 176.784 176.600 -0.128 0.000 0.951 19 K CA -0.455 55.787 56.287 -0.076 0.000 0.826 19 K CB 1.692 34.165 32.500 -0.044 0.000 1.108 19 K HN 0.180 nan 8.250 nan 0.000 0.433 20 S N 2.541 118.176 115.700 -0.109 0.000 2.558 20 S HA 0.103 4.573 4.470 -0.000 0.000 0.288 20 S C 0.107 174.651 174.600 -0.093 0.000 1.318 20 S CA 0.201 58.318 58.200 -0.139 0.000 1.056 20 S CB 0.082 63.226 63.200 -0.093 0.000 0.853 20 S HN 0.662 nan 8.310 nan 0.000 0.505 21 N N 1.378 119.996 118.700 -0.137 0.000 3.449 21 N HA 0.473 5.213 4.740 -0.000 0.000 0.312 21 N C -2.090 173.448 175.510 0.046 0.000 1.582 21 N CA -0.512 52.590 53.050 0.086 0.000 0.850 21 N CB 0.647 39.149 38.487 0.025 0.000 1.822 21 N HN 0.536 nan 8.380 nan 0.000 0.577 22 F N 0.739 120.821 119.950 0.221 0.000 2.556 22 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 22 F C -0.260 175.452 175.800 -0.147 0.000 1.106 22 F CA -0.800 57.260 58.000 0.100 0.000 0.911 22 F CB 1.798 40.780 39.000 -0.030 0.000 1.190 22 F HN 0.207 nan 8.300 nan 0.000 0.448 23 L N 4.683 125.646 121.223 -0.434 0.000 2.272 23 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 23 L C -0.959 175.617 176.870 -0.490 0.000 1.032 23 L CA -0.239 54.023 54.840 -0.963 0.000 0.810 23 L CB 0.292 41.354 42.059 -1.662 0.000 1.205 23 L HN 0.453 nan 8.230 nan 0.000 0.422 24 N N 3.621 121.972 118.700 -0.581 0.000 2.370 24 N HA 0.474 5.214 4.740 -0.000 0.000 0.303 24 N C -1.417 173.851 175.510 -0.403 0.000 1.103 24 N CA -0.337 52.409 53.050 -0.506 0.000 0.848 24 N CB 1.956 39.838 38.487 -1.007 0.000 1.235 24 N HN 0.624 nan 8.380 nan 0.000 0.496 25 c N 3.151 121.701 118.600 -0.083 0.000 2.383 25 c HA 0.429 4.999 4.570 -0.000 0.000 0.330 25 c C -1.196 173.075 174.090 0.302 0.000 1.168 25 c CA -0.769 55.613 56.329 0.088 0.000 1.374 25 c CB -1.102 41.439 42.510 0.052 0.000 2.014 25 c HN 0.685 nan 8.230 nan 0.000 0.439 26 Y N 6.582 127.042 120.300 0.266 0.000 2.353 26 Y HA 0.590 5.140 4.550 -0.000 0.000 0.340 26 Y C -0.100 175.966 175.900 0.276 0.000 0.972 26 Y CA -0.580 57.713 58.100 0.322 0.000 1.157 26 Y CB 1.311 40.010 38.460 0.398 0.000 1.157 26 Y HN 0.673 nan 8.280 nan 0.000 0.495 27 V N 3.863 123.749 119.914 -0.045 0.000 2.384 27 V HA 0.901 5.021 4.120 -0.000 0.000 0.287 27 V C -0.458 175.638 176.094 0.003 0.000 1.020 27 V CA -0.255 62.045 62.300 -0.001 0.000 0.850 27 V CB 0.657 32.484 31.823 0.007 0.000 0.987 27 V HN 0.822 nan 8.190 nan 0.000 0.436 28 S N 2.239 117.961 115.700 0.036 0.000 2.651 28 S HA 0.865 5.335 4.470 -0.000 0.000 0.279 28 S C 0.651 175.359 174.600 0.179 0.000 1.148 28 S CA 0.036 58.263 58.200 0.044 0.000 0.837 28 S CB 1.330 64.387 63.200 -0.238 0.000 1.138 28 S HN 2.631 nan 8.310 nan 0.000 0.478 29 G N 0.334 109.185 108.800 0.085 0.000 2.153 29 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 29 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 29 G C -0.229 174.761 174.900 0.150 0.000 0.994 29 G CA 0.657 45.814 45.100 0.094 0.000 0.698 29 G HN 1.661 nan 8.290 nan 0.000 0.521 30 F N -0.939 119.072 119.950 0.102 0.000 2.483 30 F HA 0.915 5.442 4.527 -0.000 0.000 0.329 30 F C 0.017 176.002 175.800 0.308 0.000 1.064 30 F CA -1.872 56.161 58.000 0.056 0.000 0.986 30 F CB 1.569 40.407 39.000 -0.270 0.000 1.218 30 F HN 0.187 nan 8.300 nan 0.000 0.484 31 H N 1.529 120.870 119.070 0.451 0.000 3.129 31 H HA 0.315 4.871 4.556 -0.000 0.000 0.342 31 H C -3.069 172.530 175.328 0.450 0.000 1.092 31 H CA -1.481 54.840 56.048 0.454 0.000 1.310 31 H CB 3.025 32.955 29.762 0.280 0.000 1.932 31 H HN 0.503 nan 8.280 nan 0.000 0.507 32 P HA 0.058 nan 4.420 nan 0.000 0.293 32 P C 0.641 177.991 177.300 0.083 0.000 1.298 32 P CA -0.088 63.053 63.100 0.069 0.000 0.757 32 P CB 0.877 32.603 31.700 0.044 0.000 1.262 33 S N -2.695 112.809 115.700 -0.328 0.000 2.470 33 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 33 S C 0.451 175.010 174.600 -0.069 0.000 1.006 33 S CA 0.181 58.065 58.200 -0.527 0.000 0.934 33 S CB -0.902 61.555 63.200 -1.238 0.000 0.778 33 S HN 0.288 nan 8.310 nan 0.000 0.517 34 D N 1.550 121.912 120.400 -0.063 0.000 2.458 34 D HA 0.527 5.167 4.640 -0.000 0.000 0.243 34 D C -0.547 175.756 176.300 0.006 0.000 1.146 34 D CA 0.488 54.461 54.000 -0.046 0.000 0.877 34 D CB 0.735 41.486 40.800 -0.082 0.000 1.176 34 D HN 0.412 nan 8.370 nan 0.000 0.461 35 I N 0.871 121.409 120.570 -0.053 0.000 2.787 35 I HA 0.176 4.346 4.170 -0.000 0.000 0.294 35 I C -1.332 174.701 176.117 -0.141 0.000 1.365 35 I CA -0.594 60.626 61.300 -0.133 0.000 1.029 35 I CB 1.683 39.426 38.000 -0.428 0.000 1.313 35 I HN 0.170 nan 8.210 nan 0.000 0.431 36 E N 5.717 125.818 120.200 -0.166 0.000 2.171 36 E HA 0.668 5.018 4.350 -0.000 0.000 0.271 36 E C -1.536 174.888 176.600 -0.292 0.000 0.916 36 E CA -0.780 55.510 56.400 -0.182 0.000 0.774 36 E CB 2.790 32.413 29.700 -0.127 0.000 1.128 36 E HN 0.265 nan 8.360 nan 0.000 0.403 37 V N 3.074 122.721 119.914 -0.444 0.000 2.623 37 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 37 V C -0.921 174.874 176.094 -0.499 0.000 1.054 37 V CA -0.916 61.001 62.300 -0.638 0.000 0.882 37 V CB 2.086 33.091 31.823 -1.363 0.000 1.002 37 V HN 0.678 nan 8.190 nan 0.000 0.424 38 D N 3.739 123.960 120.400 -0.297 0.000 2.619 38 D HA 0.584 5.224 4.640 -0.000 0.000 0.241 38 D C -0.757 175.467 176.300 -0.126 0.000 1.087 38 D CA -0.332 53.565 54.000 -0.171 0.000 0.851 38 D CB 2.923 43.660 40.800 -0.105 0.000 1.474 38 D HN 0.319 nan 8.370 nan 0.000 0.478 39 L N 1.973 123.150 121.223 -0.076 0.000 2.292 39 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 39 L C -0.134 176.733 176.870 -0.005 0.000 1.065 39 L CA -0.610 54.204 54.840 -0.043 0.000 0.806 39 L CB 0.849 42.875 42.059 -0.055 0.000 1.175 39 L HN 0.120 nan 8.230 nan 0.000 0.431 40 L N 3.832 125.068 121.223 0.022 0.000 2.334 40 L HA 0.568 4.908 4.340 -0.000 0.000 0.276 40 L C -0.280 176.614 176.870 0.040 0.000 1.014 40 L CA -0.641 54.212 54.840 0.022 0.000 0.815 40 L CB 1.919 43.981 42.059 0.005 0.000 1.268 40 L HN 0.531 nan 8.230 nan 0.000 0.428 41 K N 2.911 123.293 120.400 -0.029 0.000 2.413 41 K HA 0.288 4.608 4.320 -0.000 0.000 0.257 41 K C -0.388 176.114 176.600 -0.162 0.000 0.946 41 K CA -0.543 55.621 56.287 -0.204 0.000 0.823 41 K CB 0.886 33.297 32.500 -0.148 0.000 1.109 41 K HN 0.627 nan 8.250 nan 0.000 0.427 42 N N 3.092 121.673 118.700 -0.199 0.000 2.716 42 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 42 N C 0.546 176.019 175.510 -0.060 0.000 1.033 42 N CA 1.608 54.592 53.050 -0.111 0.000 0.727 42 N CB -1.183 37.244 38.487 -0.099 0.000 0.950 42 N HN 1.113 nan 8.380 nan 0.000 0.541 43 G N -1.767 107.005 108.800 -0.048 0.000 2.199 43 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 43 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 43 G C -0.225 174.661 174.900 -0.023 0.000 0.982 43 G CA 0.613 45.697 45.100 -0.027 0.000 0.632 43 G HN 0.448 nan 8.290 nan 0.000 0.529 44 E N 0.092 120.276 120.200 -0.026 0.000 2.244 44 E HA 0.487 4.837 4.350 -0.000 0.000 0.266 44 E C 0.375 176.968 176.600 -0.013 0.000 0.914 44 E CA -1.093 55.296 56.400 -0.018 0.000 0.794 44 E CB 1.324 31.014 29.700 -0.016 0.000 1.210 44 E HN 0.357 nan 8.360 nan 0.000 0.414 45 R N 1.463 121.956 120.500 -0.011 0.000 2.537 45 R HA 0.046 4.386 4.340 -0.000 0.000 0.281 45 R C 0.089 176.391 176.300 0.003 0.000 0.988 45 R CA 0.278 56.373 56.100 -0.009 0.000 1.077 45 R CB 0.154 30.447 30.300 -0.012 0.000 0.932 45 R HN 0.428 nan 8.270 nan 0.000 0.409 46 I N 4.223 124.799 120.570 0.011 0.000 2.428 46 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 46 I C 0.755 176.880 176.117 0.014 0.000 1.019 46 I CA -0.270 61.045 61.300 0.025 0.000 1.351 46 I CB 1.307 39.332 38.000 0.041 0.000 1.412 46 I HN 0.664 nan 8.210 nan 0.000 0.513 47 E N 6.804 127.014 120.200 0.016 0.000 2.418 47 E HA 0.059 4.409 4.350 -0.000 0.000 0.261 47 E C -0.434 176.169 176.600 0.005 0.000 1.070 47 E CA -0.565 55.841 56.400 0.010 0.000 0.931 47 E CB 0.368 30.075 29.700 0.012 0.000 0.954 47 E HN 0.500 nan 8.360 nan 0.000 0.439 48 K N -0.343 120.057 120.400 -0.000 0.000 3.117 48 K HA -0.142 4.178 4.320 -0.000 0.000 0.269 48 K C -0.812 175.768 176.600 -0.033 0.000 1.098 48 K CA 0.490 56.770 56.287 -0.011 0.000 0.785 48 K CB -1.874 30.625 32.500 -0.002 0.000 1.242 48 K HN 0.395 nan 8.250 nan 0.000 0.491 49 V N 1.387 121.284 119.914 -0.028 0.000 2.488 49 V HA 0.092 4.212 4.120 -0.000 0.000 0.277 49 V C 0.845 176.875 176.094 -0.107 0.000 1.046 49 V CA 0.195 62.462 62.300 -0.055 0.000 0.986 49 V CB 1.317 33.152 31.823 0.020 0.000 0.989 49 V HN 0.199 nan 8.190 nan 0.000 0.475 50 E N 2.686 122.671 120.200 -0.357 0.000 2.281 50 E HA 0.703 5.053 4.350 -0.000 0.000 0.257 50 E C -1.117 175.120 176.600 -0.605 0.000 0.971 50 E CA -0.763 55.331 56.400 -0.509 0.000 0.839 50 E CB 1.993 31.260 29.700 -0.721 0.000 1.238 50 E HN 0.976 nan 8.360 nan 0.000 0.412 51 H N -2.587 116.178 119.070 -0.508 0.000 3.008 51 H HA 0.490 5.046 4.556 -0.000 0.000 0.354 51 H C -0.877 174.386 175.328 -0.108 0.000 1.252 51 H CA -1.090 54.673 56.048 -0.474 0.000 1.117 51 H CB 0.871 29.986 29.762 -1.078 0.000 1.857 51 H HN 0.413 nan 8.280 nan 0.000 0.547 52 S N 0.347 116.107 115.700 0.101 0.000 2.624 52 S HA 0.138 4.608 4.470 -0.000 0.000 0.263 52 S C -0.308 174.348 174.600 0.093 0.000 1.287 52 S CA -0.808 57.462 58.200 0.116 0.000 0.990 52 S CB 0.455 63.766 63.200 0.186 0.000 0.950 52 S HN 0.662 nan 8.310 nan 0.000 0.561 53 D N 0.938 121.370 120.400 0.054 0.000 2.389 53 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 53 D C 0.109 176.442 176.300 0.055 0.000 1.128 53 D CA -0.256 53.775 54.000 0.051 0.000 0.884 53 D CB 0.423 41.233 40.800 0.016 0.000 1.194 53 D HN 0.486 nan 8.370 nan 0.000 0.441 54 L N 2.061 123.329 121.223 0.075 0.000 2.540 54 L HA 0.128 4.468 4.340 -0.000 0.000 0.276 54 L C 0.204 177.059 176.870 -0.026 0.000 1.212 54 L CA 1.022 55.892 54.840 0.050 0.000 0.893 54 L CB 0.453 42.560 42.059 0.081 0.000 1.138 54 L HN 0.289 nan 8.230 nan 0.000 0.491 55 S N 3.294 118.860 115.700 -0.223 0.000 2.776 55 S HA 0.860 5.330 4.470 -0.000 0.000 0.292 55 S C -1.314 173.011 174.600 -0.460 0.000 1.187 55 S CA -0.366 57.587 58.200 -0.411 0.000 0.834 55 S CB 0.901 63.730 63.200 -0.619 0.000 1.199 55 S HN 0.605 nan 8.310 nan 0.000 0.514 56 F N -0.436 119.269 119.950 -0.408 0.000 2.631 56 F HA 0.853 5.380 4.527 -0.000 0.000 0.308 56 F C -0.345 175.452 175.800 -0.006 0.000 1.097 56 F CA -0.815 57.002 58.000 -0.304 0.000 0.952 56 F CB 0.922 39.567 39.000 -0.592 0.000 1.307 56 F HN 0.377 nan 8.300 nan 0.000 0.450 57 S N 0.945 116.815 115.700 0.282 0.000 2.713 57 S HA 0.342 4.812 4.470 -0.000 0.000 0.277 57 S C 0.936 175.508 174.600 -0.046 0.000 1.168 57 S CA -0.901 57.378 58.200 0.132 0.000 0.994 57 S CB 1.338 64.594 63.200 0.093 0.000 1.054 57 S HN 0.728 nan 8.310 nan 0.000 0.555 58 K N 1.007 121.316 120.400 -0.151 0.000 2.103 58 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 58 K C 1.030 177.317 176.600 -0.521 0.000 1.048 58 K CA 1.618 57.710 56.287 -0.325 0.000 0.930 58 K CB -0.282 32.090 32.500 -0.212 0.000 0.716 58 K HN 0.640 nan 8.250 nan 0.000 0.444 59 D N -1.326 118.899 120.400 -0.292 0.000 2.324 59 D HA -0.146 4.494 4.640 -0.000 0.000 0.235 59 D C -0.201 176.046 176.300 -0.089 0.000 1.095 59 D CA 0.058 53.934 54.000 -0.207 0.000 0.871 59 D CB -0.480 40.293 40.800 -0.044 0.000 0.906 59 D HN 0.393 nan 8.370 nan 0.000 0.522 60 W N -0.065 121.213 121.300 -0.037 0.000 1.828 60 W HA -0.282 4.378 4.660 -0.000 0.000 0.253 60 W C 0.342 176.695 176.519 -0.276 0.000 1.019 60 W CA 0.451 57.666 57.345 -0.217 0.000 0.447 60 W CB -2.558 26.735 29.460 -0.279 0.000 2.033 60 W HN 0.193 nan 8.180 nan 0.000 1.268 61 S N 0.569 116.289 115.700 0.034 0.000 2.576 61 S HA 0.578 5.048 4.470 -0.000 0.000 0.276 61 S C -0.140 174.336 174.600 -0.206 0.000 1.339 61 S CA -0.591 57.604 58.200 -0.009 0.000 1.039 61 S CB 0.868 64.100 63.200 0.054 0.000 0.902 61 S HN 0.073 nan 8.310 nan 0.000 0.516 62 F N 1.539 121.281 119.950 -0.347 0.000 2.370 62 F HA 0.578 5.105 4.527 -0.000 0.000 0.319 62 F C 0.248 175.647 175.800 -0.669 0.000 1.129 62 F CA -0.445 57.196 58.000 -0.599 0.000 1.109 62 F CB 0.798 39.252 39.000 -0.910 0.000 1.262 62 F HN 0.783 nan 8.300 nan 0.000 0.534 63 Y N -0.587 119.627 120.300 -0.144 0.000 2.581 63 Y HA 0.818 5.368 4.550 -0.000 0.000 0.337 63 Y C -2.152 173.871 175.900 0.204 0.000 1.108 63 Y CA -1.890 56.210 58.100 0.001 0.000 1.033 63 Y CB 1.055 39.486 38.460 -0.048 0.000 1.318 63 Y HN 0.480 nan 8.280 nan 0.000 0.459 64 L N 3.136 124.625 121.223 0.443 0.000 2.465 64 L HA 0.577 4.917 4.340 -0.000 0.000 0.257 64 L C -1.722 175.427 176.870 0.465 0.000 0.988 64 L CA -1.104 53.969 54.840 0.389 0.000 0.827 64 L CB 2.631 44.885 42.059 0.325 0.000 1.397 64 L HN 0.754 nan 8.230 nan 0.000 0.410 65 L N 1.673 123.156 121.223 0.434 0.000 2.305 65 L HA 0.552 4.891 4.340 -0.000 0.000 0.284 65 L C -1.410 175.646 176.870 0.310 0.000 1.013 65 L CA 0.050 55.171 54.840 0.469 0.000 0.819 65 L CB 0.969 43.271 42.059 0.405 0.000 1.227 65 L HN 0.271 nan 8.230 nan 0.000 0.417 66 Y N 5.369 125.827 120.300 0.263 0.000 2.361 66 Y HA 0.626 5.176 4.550 -0.000 0.000 0.332 66 Y C -0.561 175.433 175.900 0.156 0.000 1.101 66 Y CA -0.036 58.160 58.100 0.160 0.000 1.137 66 Y CB 1.442 39.932 38.460 0.050 0.000 1.207 66 Y HN 0.608 nan 8.280 nan 0.000 0.463 67 Y N -1.019 119.350 120.300 0.115 0.000 2.609 67 Y HA 0.763 5.313 4.550 -0.000 0.000 0.336 67 Y C -1.029 174.911 175.900 0.066 0.000 1.129 67 Y CA -1.300 56.820 58.100 0.033 0.000 1.040 67 Y CB 1.774 40.246 38.460 0.021 0.000 1.310 67 Y HN 0.525 nan 8.280 nan 0.000 0.460 68 T N 0.670 115.332 114.554 0.181 0.000 2.932 68 T HA 0.327 4.677 4.350 -0.000 0.000 0.318 68 T C -1.630 173.075 174.700 0.007 0.000 1.265 68 T CA -0.727 61.420 62.100 0.080 0.000 1.036 68 T CB 1.427 70.263 68.868 -0.054 0.000 1.209 68 T HN 0.799 nan 8.240 nan 0.000 0.484 69 E N 2.412 122.508 120.200 -0.174 0.000 2.360 69 E HA 0.500 4.850 4.350 -0.000 0.000 0.269 69 E C -0.661 175.867 176.600 -0.119 0.000 1.022 69 E CA -0.168 55.898 56.400 -0.556 0.000 0.887 69 E CB 0.514 29.913 29.700 -0.501 0.000 0.990 69 E HN 0.443 nan 8.360 nan 0.000 0.426 70 F N -1.313 118.404 119.950 -0.389 0.000 2.668 70 F HA 0.447 4.973 4.527 -0.000 0.000 0.309 70 F C -1.214 174.469 175.800 -0.195 0.000 1.117 70 F CA -1.356 56.495 58.000 -0.248 0.000 0.951 70 F CB 1.107 39.912 39.000 -0.326 0.000 1.323 70 F HN 0.064 nan 8.300 nan 0.000 0.451 71 T N 4.389 118.730 114.554 -0.355 0.000 2.842 71 T HA 0.481 4.830 4.350 -0.000 0.000 0.308 71 T C -2.779 171.660 174.700 -0.435 0.000 1.041 71 T CA -1.116 60.724 62.100 -0.433 0.000 0.964 71 T CB 1.073 69.838 68.868 -0.172 0.000 0.972 71 T HN 0.431 nan 8.240 nan 0.000 0.460 72 P HA 0.291 nan 4.420 nan 0.000 0.271 72 P C -0.132 177.183 177.300 0.026 0.000 1.218 72 P CA -0.229 62.751 63.100 -0.201 0.000 0.780 72 P CB 0.680 32.327 31.700 -0.088 0.000 0.901 73 T N -2.822 111.837 114.554 0.175 0.000 2.888 73 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 73 T C 1.065 175.846 174.700 0.135 0.000 1.063 73 T CA -0.677 61.492 62.100 0.115 0.000 1.010 73 T CB 1.642 70.566 68.868 0.092 0.000 1.214 73 T HN 0.413 nan 8.240 nan 0.000 0.533 74 E N 0.678 120.927 120.200 0.081 0.000 2.085 74 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 74 E C 1.818 178.460 176.600 0.070 0.000 0.994 74 E CA 1.859 58.297 56.400 0.064 0.000 0.801 74 E CB -0.080 29.642 29.700 0.037 0.000 0.743 74 E HN 0.735 nan 8.360 nan 0.000 0.453 75 K N -0.342 120.097 120.400 0.066 0.000 2.314 75 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 75 K C 0.092 176.720 176.600 0.047 0.000 1.045 75 K CA 0.358 56.673 56.287 0.046 0.000 0.988 75 K CB 0.290 32.807 32.500 0.028 0.000 0.783 75 K HN -0.080 nan 8.250 nan 0.000 0.484 76 D N 2.449 122.897 120.400 0.079 0.000 2.302 76 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 76 D C -0.681 175.624 176.300 0.009 0.000 1.094 76 D CA 0.125 54.122 54.000 -0.005 0.000 0.897 76 D CB 1.274 42.065 40.800 -0.015 0.000 1.200 76 D HN 0.204 nan 8.370 nan 0.000 0.429 77 E N 1.291 121.411 120.200 -0.134 0.000 2.171 77 E HA 0.340 4.690 4.350 -0.000 0.000 0.271 77 E C -0.887 175.606 176.600 -0.179 0.000 0.916 77 E CA -0.651 55.736 56.400 -0.021 0.000 0.774 77 E CB 1.466 31.166 29.700 -0.001 0.000 1.128 77 E HN 0.332 nan 8.360 nan 0.000 0.403 78 Y N 0.659 121.119 120.300 0.267 0.000 2.524 78 Y HA 0.716 5.266 4.550 -0.000 0.000 0.344 78 Y C 0.120 176.122 175.900 0.170 0.000 1.012 78 Y CA -0.686 57.526 58.100 0.188 0.000 1.068 78 Y CB 2.263 40.820 38.460 0.162 0.000 1.249 78 Y HN 0.611 nan 8.280 nan 0.000 0.468 79 A N 0.516 123.476 122.820 0.232 0.000 2.599 79 A HA 0.675 4.995 4.320 -0.000 0.000 0.290 79 A C -1.873 175.753 177.584 0.070 0.000 1.101 79 A CA -0.752 51.373 52.037 0.146 0.000 0.674 79 A CB 1.064 20.122 19.000 0.096 0.000 1.277 79 A HN 0.843 nan 8.150 nan 0.000 0.419 80 c N 0.528 119.154 118.600 0.043 0.000 2.456 80 c HA 0.888 5.458 4.570 -0.000 0.000 0.325 80 c C -0.096 173.976 174.090 -0.030 0.000 1.217 80 c CA -0.459 55.862 56.329 -0.014 0.000 1.687 80 c CB 0.863 43.367 42.510 -0.010 0.000 2.270 80 c HN 0.958 nan 8.230 nan 0.000 0.499 81 R N 4.262 124.720 120.500 -0.071 0.000 2.480 81 R HA 0.798 5.138 4.340 -0.000 0.000 0.306 81 R C -1.907 174.320 176.300 -0.122 0.000 0.958 81 R CA -0.352 55.705 56.100 -0.072 0.000 0.861 81 R CB 1.557 31.821 30.300 -0.061 0.000 1.171 81 R HN 0.651 nan 8.270 nan 0.000 0.445 82 V N 4.031 123.880 119.914 -0.108 0.000 2.588 82 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 82 V C -0.624 175.410 176.094 -0.101 0.000 1.042 82 V CA -0.886 61.327 62.300 -0.145 0.000 0.877 82 V CB 1.937 33.670 31.823 -0.149 0.000 0.996 82 V HN 0.865 nan 8.190 nan 0.000 0.425 83 N N 1.969 120.605 118.700 -0.107 0.000 2.269 83 N HA 0.595 5.335 4.740 -0.000 0.000 0.304 83 N C -1.510 173.990 175.510 -0.016 0.000 1.072 83 N CA -0.583 52.433 53.050 -0.056 0.000 0.802 83 N CB 1.431 39.882 38.487 -0.060 0.000 1.348 83 N HN 0.906 nan 8.380 nan 0.000 0.484 84 H N 2.038 121.039 119.070 -0.114 0.000 3.064 84 H HA 0.070 4.626 4.556 -0.000 0.000 0.352 84 H C 0.052 175.348 175.328 -0.053 0.000 1.260 84 H CA -0.560 55.422 56.048 -0.109 0.000 1.160 84 H CB 1.857 31.541 29.762 -0.130 0.000 1.879 84 H HN 0.380 nan 8.280 nan 0.000 0.544 85 V N 2.963 122.564 119.914 -0.521 0.000 2.546 85 V HA -0.239 3.881 4.120 -0.000 0.000 0.254 85 V C 2.083 178.111 176.094 -0.111 0.000 1.076 85 V CA 3.083 65.208 62.300 -0.292 0.000 1.087 85 V CB -0.634 31.005 31.823 -0.306 0.000 0.674 85 V HN 0.904 nan 8.190 nan 0.000 0.470 86 T N -2.102 112.468 114.554 0.025 0.000 3.113 86 T HA 0.143 4.493 4.350 -0.000 0.000 0.263 86 T C 0.518 175.279 174.700 0.102 0.000 1.143 86 T CA 0.289 62.477 62.100 0.146 0.000 1.090 86 T CB -0.411 68.635 68.868 0.297 0.000 0.922 86 T HN 0.379 nan 8.240 nan 0.000 0.521 87 L N 1.781 123.049 121.223 0.076 0.000 2.329 87 L HA 0.423 4.763 4.340 -0.000 0.000 0.279 87 L C 1.366 178.246 176.870 0.016 0.000 1.014 87 L CA -0.790 54.077 54.840 0.045 0.000 0.814 87 L CB 1.991 44.075 42.059 0.041 0.000 1.257 87 L HN 0.115 nan 8.230 nan 0.000 0.424 88 S N 0.978 116.686 115.700 0.013 0.000 2.436 88 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 88 S C 0.376 174.975 174.600 -0.003 0.000 1.014 88 S CA 0.014 58.215 58.200 0.003 0.000 0.950 88 S CB -0.108 63.096 63.200 0.005 0.000 0.784 88 S HN 0.738 nan 8.310 nan 0.000 0.504 89 Q N -0.119 119.681 119.800 -0.001 0.000 2.501 89 Q HA 0.627 4.967 4.340 -0.000 0.000 0.288 89 Q C -3.491 172.504 176.000 -0.010 0.000 1.051 89 Q CA -2.708 53.090 55.803 -0.007 0.000 0.788 89 Q CB 0.514 29.248 28.738 -0.005 0.000 1.469 89 Q HN -0.106 nan 8.270 nan 0.000 0.416 90 P HA -0.031 nan 4.420 nan 0.000 0.265 90 P C -1.225 176.064 177.300 -0.018 0.000 1.187 90 P CA 0.118 63.203 63.100 -0.025 0.000 0.766 90 P CB 0.422 32.102 31.700 -0.033 0.000 0.820 91 K N 3.567 123.954 120.400 -0.022 0.000 2.240 91 K HA 0.410 4.730 4.320 -0.000 0.000 0.271 91 K C -0.663 175.930 176.600 -0.013 0.000 1.018 91 K CA -0.423 55.857 56.287 -0.012 0.000 0.874 91 K CB 0.274 32.767 32.500 -0.010 0.000 1.098 91 K HN 0.398 nan 8.250 nan 0.000 0.458 92 I N 4.846 125.416 120.570 0.000 0.000 2.339 92 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 92 I C -0.684 175.450 176.117 0.029 0.000 0.994 92 I CA -1.157 60.148 61.300 0.009 0.000 1.191 92 I CB 1.796 39.802 38.000 0.010 0.000 1.343 92 I HN 0.250 nan 8.210 nan 0.000 0.458 93 V N 6.745 126.685 119.914 0.043 0.000 2.448 93 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 93 V C 0.042 176.201 176.094 0.109 0.000 1.025 93 V CA -0.921 61.423 62.300 0.073 0.000 0.859 93 V CB 1.706 33.577 31.823 0.081 0.000 0.988 93 V HN 0.646 nan 8.190 nan 0.000 0.431 94 K N 3.067 123.541 120.400 0.123 0.000 2.174 94 K HA 0.232 4.552 4.320 -0.000 0.000 0.275 94 K C -0.590 176.166 176.600 0.260 0.000 1.015 94 K CA -0.572 55.817 56.287 0.171 0.000 0.933 94 K CB 1.218 33.792 32.500 0.123 0.000 1.025 94 K HN 0.663 nan 8.250 nan 0.000 0.463 95 W N 4.385 125.750 121.300 0.108 0.000 2.489 95 W HA -0.036 4.624 4.660 -0.000 0.000 0.327 95 W C -0.346 176.247 176.519 0.122 0.000 1.436 95 W CA -0.061 57.358 57.345 0.123 0.000 1.315 95 W CB -0.012 29.536 29.460 0.147 0.000 1.373 95 W HN 0.427 nan 8.180 nan 0.000 0.557 96 D N 6.627 127.013 120.400 -0.024 0.000 2.443 96 D HA 0.212 4.852 4.640 -0.000 0.000 0.221 96 D C 0.193 176.241 176.300 -0.420 0.000 1.097 96 D CA -0.256 53.625 54.000 -0.200 0.000 0.865 96 D CB 0.356 41.133 40.800 -0.038 0.000 1.034 96 D HN 0.368 nan 8.370 nan 0.000 0.511 97 R N 1.920 121.982 120.500 -0.730 0.000 2.738 97 R HA 0.136 4.476 4.340 -0.000 0.000 0.275 97 R C 0.286 176.435 176.300 -0.252 0.000 1.121 97 R CA -0.247 55.504 56.100 -0.582 0.000 1.207 97 R CB 0.493 30.410 30.300 -0.637 0.000 1.141 97 R HN 0.432 nan 8.270 nan 0.000 0.571 98 D N -0.945 119.374 120.400 -0.136 0.000 2.946 98 D HA -0.206 4.434 4.640 -0.000 0.000 0.202 98 D C 0.094 176.368 176.300 -0.042 0.000 1.068 98 D CA 1.240 55.197 54.000 -0.073 0.000 1.011 98 D CB -0.936 39.817 40.800 -0.078 0.000 1.105 98 D HN 0.431 nan 8.370 nan 0.000 0.425 99 M N 0.000 119.581 119.600 -0.032 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411