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 3c8k_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.201 176.117 0.139 0.000 1.063 1 I CA 0.000 61.343 61.300 0.072 0.000 1.566 1 I CB 0.000 38.055 38.000 0.091 0.000 1.214 2 Q N 2.002 121.962 119.800 0.267 0.000 2.344 2 Q HA -0.070 4.270 4.340 0.000 0.000 0.269 2 Q C -1.848 174.297 176.000 0.241 0.000 1.142 2 Q CA 0.454 56.420 55.803 0.271 0.000 0.604 2 Q CB -0.001 28.841 28.738 0.173 0.000 0.724 2 Q HN 0.541 nan 8.270 nan 0.000 0.319 3 K N 2.265 122.853 120.400 0.314 0.000 2.426 3 K HA 0.497 4.817 4.320 0.000 0.000 0.254 3 K C -0.906 175.813 176.600 0.198 0.000 0.936 3 K CA -0.567 55.856 56.287 0.227 0.000 0.801 3 K CB 1.907 34.540 32.500 0.222 0.000 1.139 3 K HN 0.362 nan 8.250 nan 0.000 0.424 4 T N 5.506 120.128 114.554 0.112 0.000 2.834 4 T HA 0.142 4.492 4.350 0.000 0.000 0.298 4 T C -2.225 172.466 174.700 -0.015 0.000 0.966 4 T CA -1.033 61.087 62.100 0.033 0.000 1.141 4 T CB 0.211 69.099 68.868 0.034 0.000 0.905 4 T HN 0.350 nan 8.240 nan 0.000 0.535 5 P HA 0.099 nan 4.420 nan 0.000 0.268 5 P C -0.486 176.759 177.300 -0.092 0.000 1.205 5 P CA -0.410 62.614 63.100 -0.125 0.000 0.771 5 P CB 0.611 32.076 31.700 -0.390 0.000 0.858 6 Q N 1.853 121.601 119.800 -0.087 0.000 2.222 6 Q HA 0.561 4.901 4.340 0.000 0.000 0.252 6 Q C -0.093 175.845 176.000 -0.104 0.000 0.926 6 Q CA -0.511 55.240 55.803 -0.086 0.000 0.899 6 Q CB 1.421 30.105 28.738 -0.090 0.000 1.250 6 Q HN 0.445 nan 8.270 nan 0.000 0.441 7 I N 1.509 122.050 120.570 -0.050 0.000 2.499 7 I HA 0.268 4.438 4.170 0.000 0.000 0.288 7 I C -0.378 175.778 176.117 0.065 0.000 1.048 7 I CA -0.372 60.922 61.300 -0.010 0.000 1.062 7 I CB 1.920 39.910 38.000 -0.016 0.000 1.238 7 I HN 0.246 nan 8.210 nan 0.000 0.426 8 Q N 5.133 125.028 119.800 0.158 0.000 2.340 8 Q HA 0.649 4.989 4.340 0.000 0.000 0.268 8 Q C -1.434 174.822 176.000 0.427 0.000 1.031 8 Q CA -0.820 55.136 55.803 0.255 0.000 0.804 8 Q CB 3.398 32.258 28.738 0.203 0.000 1.286 8 Q HN 0.391 nan 8.270 nan 0.000 0.448 9 V N 4.169 124.328 119.914 0.409 0.000 2.407 9 V HA 0.525 4.645 4.120 0.000 0.000 0.291 9 V C -1.190 175.230 176.094 0.543 0.000 1.018 9 V CA -0.741 61.773 62.300 0.357 0.000 0.842 9 V CB 0.275 32.249 31.823 0.252 0.000 0.996 9 V HN 0.680 nan 8.190 nan 0.000 0.426 10 Y N 1.742 122.123 120.300 0.135 0.000 2.609 10 Y HA 0.802 5.352 4.550 0.000 0.000 0.336 10 Y C -0.089 175.804 175.900 -0.012 0.000 1.129 10 Y CA -1.599 56.622 58.100 0.201 0.000 1.040 10 Y CB 1.086 39.634 38.460 0.146 0.000 1.310 10 Y HN 0.545 nan 8.280 nan 0.000 0.460 11 S N 1.384 117.157 115.700 0.122 0.000 2.610 11 S HA 0.354 4.824 4.470 0.000 0.000 0.273 11 S C 0.913 175.521 174.600 0.012 0.000 1.274 11 S CA -0.451 57.733 58.200 -0.028 0.000 1.023 11 S CB 1.755 65.109 63.200 0.256 0.000 0.962 11 S HN 1.023 nan 8.310 nan 0.000 0.523 12 R N 0.891 121.340 120.500 -0.085 0.000 2.115 12 R HA -0.004 4.336 4.340 0.000 0.000 0.226 12 R C 0.119 176.246 176.300 -0.289 0.000 1.100 12 R CA 0.975 56.948 56.100 -0.212 0.000 0.980 12 R CB -0.087 30.010 30.300 -0.338 0.000 0.875 12 R HN 0.797 nan 8.270 nan 0.000 0.445 13 H N -0.587 118.531 119.070 0.081 0.000 2.731 13 H HA 0.328 4.884 4.556 0.000 0.000 0.368 13 H C -2.437 172.952 175.328 0.102 0.000 1.168 13 H CA -2.656 53.436 56.048 0.073 0.000 1.181 13 H CB 1.573 31.359 29.762 0.040 0.000 1.743 13 H HN -0.046 nan 8.280 nan 0.000 0.547 14 P HA -0.007 nan 4.420 nan 0.000 0.260 14 P C -2.443 174.953 177.300 0.160 0.000 1.185 14 P CA -0.671 62.530 63.100 0.168 0.000 0.763 14 P CB -0.227 31.544 31.700 0.119 0.000 0.776 15 P HA 0.187 nan 4.420 nan 0.000 0.279 15 P C -0.765 176.610 177.300 0.125 0.000 1.318 15 P CA -0.107 63.109 63.100 0.194 0.000 0.819 15 P CB 0.496 32.447 31.700 0.417 0.000 0.927 16 E N 2.377 122.609 120.200 0.052 0.000 2.156 16 E HA 0.268 4.618 4.350 0.000 0.000 0.279 16 E C -0.029 176.574 176.600 0.006 0.000 0.965 16 E CA -0.753 55.666 56.400 0.032 0.000 0.789 16 E CB 0.367 30.073 29.700 0.011 0.000 1.098 16 E HN 0.259 nan 8.360 nan 0.000 0.397 17 N N 2.161 120.879 118.700 0.031 0.000 2.411 17 N HA 0.122 4.862 4.740 0.000 0.000 0.261 17 N C 1.072 176.575 175.510 -0.013 0.000 1.248 17 N CA 1.267 54.329 53.050 0.019 0.000 0.885 17 N CB 1.088 39.605 38.487 0.051 0.000 1.062 17 N HN 0.861 nan 8.380 nan 0.000 0.471 18 G N 1.108 109.883 108.800 -0.042 0.000 2.284 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.230 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.230 18 G C 0.210 175.066 174.900 -0.073 0.000 1.021 18 G CA 0.127 45.199 45.100 -0.045 0.000 0.619 18 G HN 0.645 nan 8.290 nan 0.000 0.510 19 K N 2.770 123.118 120.400 -0.087 0.000 2.349 19 K HA 0.366 4.686 4.320 0.000 0.000 0.288 19 K C -2.185 174.316 176.600 -0.166 0.000 1.058 19 K CA -1.510 54.716 56.287 -0.102 0.000 0.953 19 K CB 1.108 33.562 32.500 -0.078 0.000 0.997 19 K HN 0.221 nan 8.250 nan 0.000 0.477 20 P HA 0.096 nan 4.420 nan 0.000 0.269 20 P C -0.651 176.544 177.300 -0.175 0.000 1.215 20 P CA -0.135 62.861 63.100 -0.174 0.000 0.780 20 P CB 0.701 32.342 31.700 -0.100 0.000 0.898 21 N N 0.806 119.389 118.700 -0.195 0.000 3.449 21 N HA 0.484 5.224 4.740 0.000 0.000 0.312 21 N C -1.566 174.065 175.510 0.202 0.000 1.582 21 N CA -0.532 52.496 53.050 -0.036 0.000 0.850 21 N CB 1.089 39.482 38.487 -0.156 0.000 1.822 21 N HN 0.220 nan 8.380 nan 0.000 0.577 22 I N 1.515 122.294 120.570 0.348 0.000 2.533 22 I HA 0.385 4.555 4.170 0.000 0.000 0.290 22 I C -1.029 175.015 176.117 -0.123 0.000 1.056 22 I CA -0.796 60.612 61.300 0.181 0.000 1.057 22 I CB 2.369 40.408 38.000 0.065 0.000 1.240 22 I HN 0.306 nan 8.210 nan 0.000 0.423 23 L N 6.971 127.863 121.223 -0.552 0.000 2.322 23 L HA 0.557 4.897 4.340 0.000 0.000 0.281 23 L C -0.777 175.747 176.870 -0.575 0.000 1.014 23 L CA -0.109 54.113 54.840 -1.030 0.000 0.815 23 L CB 1.126 42.173 42.059 -1.685 0.000 1.247 23 L HN 0.466 nan 8.230 nan 0.000 0.421 24 N N 3.198 121.509 118.700 -0.647 0.000 2.405 24 N HA 0.428 5.168 4.740 0.000 0.000 0.299 24 N C -1.394 173.881 175.510 -0.391 0.000 1.075 24 N CA -0.303 52.411 53.050 -0.561 0.000 0.884 24 N CB 1.959 39.849 38.487 -0.996 0.000 1.194 24 N HN 0.587 nan 8.380 nan 0.000 0.491 25 c N 3.297 121.822 118.600 -0.126 0.000 2.344 25 c HA 0.419 4.989 4.570 0.000 0.000 0.326 25 c C -1.172 173.039 174.090 0.201 0.000 1.201 25 c CA -0.676 55.677 56.329 0.041 0.000 1.410 25 c CB -1.158 41.346 42.510 -0.009 0.000 2.070 25 c HN 0.652 nan 8.230 nan 0.000 0.445 26 Y N 5.952 126.351 120.300 0.163 0.000 2.402 26 Y HA 0.649 5.199 4.550 0.000 0.000 0.332 26 Y C -0.666 175.294 175.900 0.100 0.000 0.960 26 Y CA -0.736 57.476 58.100 0.187 0.000 1.228 26 Y CB 1.152 39.810 38.460 0.331 0.000 1.120 26 Y HN 0.491 nan 8.280 nan 0.000 0.491 27 V N 6.464 126.312 119.914 -0.109 0.000 2.357 27 V HA 0.606 4.726 4.120 0.000 0.000 0.284 27 V C -0.050 175.915 176.094 -0.214 0.000 1.018 27 V CA -0.313 61.884 62.300 -0.170 0.000 0.841 27 V CB 1.255 32.990 31.823 -0.145 0.000 0.991 27 V HN 0.850 nan 8.190 nan 0.000 0.437 28 T N 0.898 115.252 114.554 -0.333 0.000 2.838 28 T HA 0.597 4.947 4.350 0.000 0.000 0.292 28 T C -0.207 174.287 174.700 -0.343 0.000 1.113 28 T CA -0.582 61.091 62.100 -0.712 0.000 1.008 28 T CB 1.905 69.918 68.868 -1.425 0.000 1.259 28 T HN 0.565 nan 8.240 nan 0.000 0.520 29 Q N -0.212 119.268 119.800 -0.534 0.000 2.494 29 Q HA -0.142 4.198 4.340 0.000 0.000 0.272 29 Q C -0.868 175.152 176.000 0.033 0.000 1.145 29 Q CA 0.824 56.543 55.803 -0.140 0.000 0.943 29 Q CB -2.116 26.567 28.738 -0.090 0.000 1.338 29 Q HN 0.702 nan 8.270 nan 0.000 0.492 30 F N -2.222 117.729 119.950 0.002 0.000 2.593 30 F HA 0.808 5.335 4.527 0.000 0.000 0.320 30 F C -0.376 175.603 175.800 0.299 0.000 1.060 30 F CA -1.410 56.602 58.000 0.019 0.000 0.940 30 F CB 1.485 40.326 39.000 -0.265 0.000 1.268 30 F HN 0.049 nan 8.300 nan 0.000 0.475 31 H N 1.511 120.844 119.070 0.438 0.000 3.289 31 H HA 0.526 5.082 4.556 0.000 0.000 0.330 31 H C -3.423 172.174 175.328 0.450 0.000 1.187 31 H CA -1.359 54.963 56.048 0.456 0.000 1.601 31 H CB 2.216 32.142 29.762 0.273 0.000 1.997 31 H HN 0.508 nan 8.280 nan 0.000 0.489 32 P HA 0.313 nan 4.420 nan 0.000 0.298 32 P C -2.525 174.733 177.300 -0.071 0.000 1.341 32 P CA -2.195 60.622 63.100 -0.472 0.000 1.032 32 P CB 2.421 33.980 31.700 -0.234 0.000 1.386 33 P HA -0.117 nan 4.420 nan 0.000 0.230 33 P C 0.200 177.513 177.300 0.021 0.000 1.158 33 P CA 1.031 63.824 63.100 -0.512 0.000 0.769 33 P CB -0.267 30.676 31.700 -1.262 0.000 0.807 34 H N 0.576 119.601 119.070 -0.074 0.000 2.848 34 H HA 0.464 5.020 4.556 0.000 0.000 0.317 34 H C -0.330 174.994 175.328 -0.007 0.000 1.046 34 H CA 0.209 56.220 56.048 -0.062 0.000 1.470 34 H CB -0.253 29.438 29.762 -0.119 0.000 1.483 34 H HN -0.040 nan 8.280 nan 0.000 0.548 35 I N 3.466 123.740 120.570 -0.493 0.000 2.918 35 I HA 0.256 4.426 4.170 0.000 0.000 0.301 35 I C -1.551 174.315 176.117 -0.418 0.000 1.312 35 I CA -0.632 60.437 61.300 -0.386 0.000 1.007 35 I CB 1.878 39.649 38.000 -0.382 0.000 1.281 35 I HN 0.670 nan 8.210 nan 0.000 0.440 36 E N 7.053 127.068 120.200 -0.307 0.000 2.218 36 E HA 0.527 4.877 4.350 0.000 0.000 0.263 36 E C -1.769 174.733 176.600 -0.162 0.000 0.879 36 E CA -0.581 55.692 56.400 -0.212 0.000 0.762 36 E CB 1.678 31.275 29.700 -0.171 0.000 1.166 36 E HN 0.492 nan 8.360 nan 0.000 0.415 37 I N 3.633 124.123 120.570 -0.133 0.000 2.436 37 I HA 0.267 4.437 4.170 0.000 0.000 0.289 37 I C -0.083 175.980 176.117 -0.090 0.000 1.010 37 I CA -0.572 60.659 61.300 -0.114 0.000 1.098 37 I CB 1.873 39.811 38.000 -0.104 0.000 1.266 37 I HN 0.347 nan 8.210 nan 0.000 0.434 38 Q N 6.240 125.989 119.800 -0.085 0.000 2.348 38 Q HA 0.669 5.009 4.340 0.000 0.000 0.271 38 Q C -1.147 174.808 176.000 -0.075 0.000 1.067 38 Q CA -0.969 54.789 55.803 -0.074 0.000 0.839 38 Q CB 3.255 31.952 28.738 -0.068 0.000 1.354 38 Q HN 0.534 nan 8.270 nan 0.000 0.447 39 M N 2.920 122.480 119.600 -0.066 0.000 2.181 39 M HA 0.452 4.932 4.480 0.000 0.000 0.323 39 M C -1.108 175.167 176.300 -0.043 0.000 1.004 39 M CA -0.489 54.775 55.300 -0.059 0.000 0.941 39 M CB 1.237 33.798 32.600 -0.065 0.000 1.579 39 M HN 0.337 nan 8.290 nan 0.000 0.427 40 L N 3.340 124.533 121.223 -0.050 0.000 2.296 40 L HA 0.546 4.886 4.340 0.000 0.000 0.286 40 L C -0.171 176.653 176.870 -0.077 0.000 1.023 40 L CA -0.669 54.133 54.840 -0.063 0.000 0.812 40 L CB 1.587 43.589 42.059 -0.094 0.000 1.223 40 L HN 0.643 nan 8.230 nan 0.000 0.421 41 K N 4.052 124.378 120.400 -0.124 0.000 2.293 41 K HA 0.284 4.604 4.320 0.000 0.000 0.267 41 K C 0.375 176.847 176.600 -0.214 0.000 1.010 41 K CA -0.361 55.733 56.287 -0.322 0.000 0.875 41 K CB 0.689 33.015 32.500 -0.289 0.000 1.106 41 K HN 0.638 nan 8.250 nan 0.000 0.450 42 N N 2.696 121.269 118.700 -0.211 0.000 2.886 42 N HA -0.247 4.493 4.740 0.000 0.000 0.223 42 N C 0.622 176.136 175.510 0.006 0.000 0.828 42 N CA 2.230 55.241 53.050 -0.066 0.000 1.180 42 N CB -0.806 37.642 38.487 -0.066 0.000 0.972 42 N HN 0.902 nan 8.380 nan 0.000 0.616 43 G N -0.848 107.940 108.800 -0.020 0.000 4.226 43 G HA2 -0.032 3.928 3.960 0.000 0.000 0.220 43 G HA3 -0.032 3.928 3.960 0.000 0.000 0.220 43 G C -0.245 174.641 174.900 -0.023 0.000 0.817 43 G CA 0.027 45.127 45.100 0.001 0.000 0.879 43 G HN 0.261 nan 8.290 nan 0.000 0.669 44 K N 1.416 121.793 120.400 -0.038 0.000 2.183 44 K HA 0.494 4.814 4.320 0.000 0.000 0.274 44 K C -0.026 176.552 176.600 -0.038 0.000 1.009 44 K CA -0.577 55.690 56.287 -0.033 0.000 0.888 44 K CB 0.922 33.404 32.500 -0.030 0.000 1.078 44 K HN 0.021 nan 8.250 nan 0.000 0.459 45 K N 2.827 123.209 120.400 -0.031 0.000 2.489 45 K HA 0.047 4.367 4.320 0.000 0.000 0.278 45 K C -0.166 176.420 176.600 -0.023 0.000 1.000 45 K CA 0.334 56.602 56.287 -0.032 0.000 1.012 45 K CB 0.336 32.818 32.500 -0.030 0.000 0.903 45 K HN 0.418 nan 8.250 nan 0.000 0.485 46 I N 6.199 126.757 120.570 -0.020 0.000 2.337 46 I HA 0.114 4.284 4.170 0.000 0.000 0.291 46 I C -1.748 174.359 176.117 -0.017 0.000 1.046 46 I CA -2.242 59.054 61.300 -0.007 0.000 1.324 46 I CB 0.630 38.636 38.000 0.011 0.000 1.409 46 I HN 0.417 nan 8.210 nan 0.000 0.494 47 P HA -0.088 nan 4.420 nan 0.000 0.262 47 P C -0.453 176.832 177.300 -0.025 0.000 1.182 47 P CA -0.171 62.919 63.100 -0.017 0.000 0.761 47 P CB 0.227 31.921 31.700 -0.010 0.000 0.795 48 K N 0.922 121.302 120.400 -0.032 0.000 4.814 48 K HA -0.142 4.178 4.320 0.000 0.000 0.295 48 K C -0.629 175.932 176.600 -0.066 0.000 0.828 48 K CA 0.350 56.611 56.287 -0.043 0.000 0.895 48 K CB -2.608 29.872 32.500 -0.034 0.000 1.810 48 K HN 0.166 nan 8.250 nan 0.000 0.418 49 V N 2.030 121.896 119.914 -0.080 0.000 2.740 49 V HA -0.024 4.096 4.120 0.000 0.000 0.303 49 V C 1.250 177.243 176.094 -0.169 0.000 1.054 49 V CA 0.101 62.327 62.300 -0.124 0.000 1.106 49 V CB 0.658 32.415 31.823 -0.110 0.000 0.957 49 V HN 0.522 nan 8.190 nan 0.000 0.486 50 E N 4.053 124.069 120.200 -0.307 0.000 2.289 50 E HA 0.304 4.654 4.350 0.000 0.000 0.278 50 E C -0.652 175.754 176.600 -0.324 0.000 1.032 50 E CA -0.457 55.720 56.400 -0.373 0.000 0.854 50 E CB 0.929 30.263 29.700 -0.610 0.000 1.046 50 E HN 0.432 nan 8.360 nan 0.000 0.409 51 M N 2.307 121.837 119.600 -0.115 0.000 2.205 51 M HA 0.167 4.647 4.480 0.000 0.000 0.344 51 M C 0.305 176.656 176.300 0.084 0.000 1.085 51 M CA -0.592 54.706 55.300 -0.003 0.000 1.001 51 M CB 1.203 33.808 32.600 0.008 0.000 1.626 51 M HN 0.458 nan 8.290 nan 0.000 0.442 52 S N 2.152 117.950 115.700 0.163 0.000 2.606 52 S HA 0.234 4.704 4.470 0.000 0.000 0.257 52 S C -0.118 174.566 174.600 0.140 0.000 1.327 52 S CA -0.524 57.778 58.200 0.169 0.000 0.984 52 S CB 0.630 63.944 63.200 0.190 0.000 0.941 52 S HN 0.609 nan 8.310 nan 0.000 0.576 53 D N 0.671 121.149 120.400 0.131 0.000 2.339 53 D HA 0.187 4.827 4.640 0.000 0.000 0.245 53 D C 0.081 176.484 176.300 0.172 0.000 1.115 53 D CA -0.046 54.032 54.000 0.129 0.000 0.917 53 D CB 0.547 41.412 40.800 0.109 0.000 1.192 53 D HN 0.612 nan 8.370 nan 0.000 0.428 54 M N 1.081 120.793 119.600 0.186 0.000 2.242 54 M HA 0.160 4.640 4.480 0.000 0.000 0.344 54 M C 0.066 176.542 176.300 0.292 0.000 1.140 54 M CA 0.265 55.720 55.300 0.258 0.000 1.160 54 M CB 0.551 33.293 32.600 0.237 0.000 1.491 54 M HN 0.534 nan 8.290 nan 0.000 0.459 55 S N 3.098 119.018 115.700 0.366 0.000 2.671 55 S HA 0.818 5.288 4.470 0.000 0.000 0.277 55 S C -1.057 173.791 174.600 0.414 0.000 1.165 55 S CA -0.985 57.393 58.200 0.296 0.000 0.822 55 S CB 1.519 64.782 63.200 0.104 0.000 1.150 55 S HN 0.707 nan 8.310 nan 0.000 0.479 56 F N -0.173 119.808 119.950 0.052 0.000 2.620 56 F HA 0.901 5.428 4.527 0.000 0.000 0.320 56 F C -0.148 175.514 175.800 -0.230 0.000 1.069 56 F CA -0.870 57.035 58.000 -0.159 0.000 0.953 56 F CB 1.193 39.879 39.000 -0.524 0.000 1.322 56 F HN 0.789 nan 8.300 nan 0.000 0.479 57 S N -0.048 115.573 115.700 -0.133 0.000 2.713 57 S HA 0.346 4.816 4.470 0.000 0.000 0.283 57 S C 0.747 175.210 174.600 -0.229 0.000 1.161 57 S CA -0.777 57.239 58.200 -0.307 0.000 0.999 57 S CB 1.657 64.614 63.200 -0.405 0.000 1.039 57 S HN 0.867 nan 8.310 nan 0.000 0.548 58 K N 0.762 120.970 120.400 -0.320 0.000 2.206 58 K HA -0.283 4.037 4.320 0.000 0.000 0.211 58 K C 1.292 177.559 176.600 -0.554 0.000 1.047 58 K CA 2.371 58.422 56.287 -0.395 0.000 0.933 58 K CB -0.457 31.868 32.500 -0.291 0.000 0.721 58 K HN 0.881 nan 8.250 nan 0.000 0.471 59 D N -2.685 117.500 120.400 -0.358 0.000 2.349 59 D HA -0.120 4.520 4.640 0.000 0.000 0.215 59 D C 0.216 176.382 176.300 -0.223 0.000 1.016 59 D CA 0.421 54.224 54.000 -0.328 0.000 0.870 59 D CB -0.188 40.542 40.800 -0.116 0.000 0.917 59 D HN 0.562 nan 8.370 nan 0.000 0.524 60 W N -0.281 121.002 121.300 -0.028 0.000 0.777 60 W HA -0.237 4.423 4.660 0.000 0.000 0.230 60 W C 0.247 176.561 176.519 -0.342 0.000 0.962 60 W CA 0.251 57.488 57.345 -0.180 0.000 0.355 60 W CB -2.030 27.280 29.460 -0.250 0.000 1.964 60 W HN 0.114 nan 8.180 nan 0.000 1.043 61 S N 0.990 116.703 115.700 0.022 0.000 2.603 61 S HA 0.639 5.109 4.470 0.000 0.000 0.268 61 S C -0.400 174.123 174.600 -0.128 0.000 1.317 61 S CA -0.485 57.689 58.200 -0.044 0.000 1.012 61 S CB 1.005 64.250 63.200 0.076 0.000 0.926 61 S HN 0.064 nan 8.310 nan 0.000 0.539 62 F N 0.605 120.402 119.950 -0.254 0.000 2.377 62 F HA 0.538 5.065 4.527 0.000 0.000 0.328 62 F C -0.187 175.412 175.800 -0.335 0.000 1.094 62 F CA -0.473 57.317 58.000 -0.350 0.000 1.093 62 F CB 0.851 39.398 39.000 -0.754 0.000 1.214 62 F HN 0.509 nan 8.300 nan 0.000 0.518 63 Y N 2.377 122.698 120.300 0.035 0.000 2.406 63 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 63 Y C -0.623 175.426 175.900 0.248 0.000 0.975 63 Y CA -1.198 56.966 58.100 0.107 0.000 1.056 63 Y CB 2.052 40.563 38.460 0.085 0.000 1.210 63 Y HN 0.424 nan 8.280 nan 0.000 0.448 64 I N 3.522 124.304 120.570 0.353 0.000 2.913 64 I HA 0.563 4.733 4.170 0.000 0.000 0.302 64 I C -2.168 174.142 176.117 0.321 0.000 1.246 64 I CA -1.067 60.432 61.300 0.332 0.000 1.010 64 I CB 2.135 40.322 38.000 0.312 0.000 1.259 64 I HN 0.531 nan 8.210 nan 0.000 0.434 65 L N 6.761 128.168 121.223 0.307 0.000 2.372 65 L HA 0.832 5.172 4.340 0.000 0.000 0.274 65 L C -0.730 176.278 176.870 0.230 0.000 0.988 65 L CA -0.089 54.939 54.840 0.312 0.000 0.833 65 L CB 1.367 43.608 42.059 0.302 0.000 1.236 65 L HN 0.636 nan 8.230 nan 0.000 0.410 66 A N 3.770 126.682 122.820 0.154 0.000 2.310 66 A HA 0.769 5.089 4.320 0.000 0.000 0.299 66 A C -1.045 176.585 177.584 0.075 0.000 1.147 66 A CA -0.109 51.963 52.037 0.057 0.000 0.818 66 A CB 0.186 19.178 19.000 -0.013 0.000 1.096 66 A HN 0.998 nan 8.150 nan 0.000 0.495 67 H N -1.510 117.516 119.070 -0.072 0.000 3.046 67 H HA 0.834 5.390 4.556 0.000 0.000 0.361 67 H C -0.708 174.559 175.328 -0.102 0.000 1.235 67 H CA -0.251 55.722 56.048 -0.125 0.000 1.146 67 H CB 1.596 31.284 29.762 -0.123 0.000 1.859 67 H HN 0.618 nan 8.280 nan 0.000 0.548 68 T N 0.625 115.131 114.554 -0.080 0.000 2.843 68 T HA 0.252 4.602 4.350 0.000 0.000 0.302 68 T C -1.368 173.329 174.700 -0.004 0.000 1.232 68 T CA -0.962 61.098 62.100 -0.066 0.000 1.009 68 T CB 1.393 70.214 68.868 -0.079 0.000 1.254 68 T HN 0.853 nan 8.240 nan 0.000 0.504 69 E N 2.771 123.000 120.200 0.048 0.000 2.331 69 E HA 0.506 4.856 4.350 0.000 0.000 0.272 69 E C -0.940 175.764 176.600 0.173 0.000 1.036 69 E CA -0.445 56.019 56.400 0.107 0.000 0.864 69 E CB 0.777 30.521 29.700 0.073 0.000 1.035 69 E HN 0.507 nan 8.360 nan 0.000 0.408 70 F N -1.079 118.780 119.950 -0.152 0.000 2.668 70 F HA 0.600 5.127 4.527 0.000 0.000 0.309 70 F C -1.464 174.205 175.800 -0.218 0.000 1.117 70 F CA -1.364 56.505 58.000 -0.219 0.000 0.951 70 F CB 1.519 40.204 39.000 -0.525 0.000 1.323 70 F HN 0.166 nan 8.300 nan 0.000 0.451 71 T N 4.456 118.741 114.554 -0.448 0.000 2.912 71 T HA 0.438 4.788 4.350 0.000 0.000 0.326 71 T C -2.858 171.525 174.700 -0.528 0.000 1.080 71 T CA -1.163 60.615 62.100 -0.537 0.000 1.000 71 T CB 1.149 69.892 68.868 -0.209 0.000 1.008 71 T HN 0.449 nan 8.240 nan 0.000 0.473 72 P HA 0.271 nan 4.420 nan 0.000 0.268 72 P C -0.452 176.832 177.300 -0.026 0.000 1.205 72 P CA -0.095 62.772 63.100 -0.388 0.000 0.771 72 P CB 0.682 32.191 31.700 -0.318 0.000 0.858 73 T N 0.375 115.035 114.554 0.176 0.000 2.858 73 T HA 0.195 4.545 4.350 0.000 0.000 0.285 73 T C 1.161 175.974 174.700 0.189 0.000 1.052 73 T CA -0.481 61.706 62.100 0.146 0.000 1.009 73 T CB 1.672 70.618 68.868 0.130 0.000 1.241 73 T HN 0.438 nan 8.240 nan 0.000 0.542 74 E N 0.816 121.091 120.200 0.125 0.000 2.072 74 E HA -0.123 4.227 4.350 0.000 0.000 0.191 74 E C 1.024 177.696 176.600 0.119 0.000 0.985 74 E CA 1.428 57.893 56.400 0.108 0.000 0.801 74 E CB -0.044 29.696 29.700 0.066 0.000 0.750 74 E HN 0.717 nan 8.360 nan 0.000 0.452 75 T N 0.107 114.729 114.554 0.113 0.000 3.268 75 T HA 0.270 4.620 4.350 0.000 0.000 0.258 75 T C -1.095 173.663 174.700 0.096 0.000 0.966 75 T CA -0.395 61.757 62.100 0.087 0.000 0.952 75 T CB -0.062 68.841 68.868 0.057 0.000 1.132 75 T HN 0.208 nan 8.240 nan 0.000 0.536 76 D N -0.940 119.547 120.400 0.144 0.000 2.687 76 D HA 0.184 4.824 4.640 0.000 0.000 0.213 76 D C -0.575 175.840 176.300 0.193 0.000 1.218 76 D CA -0.543 53.528 54.000 0.118 0.000 0.768 76 D CB 0.657 41.495 40.800 0.064 0.000 1.855 76 D HN 0.206 nan 8.370 nan 0.000 0.508 77 T N -0.725 113.899 114.554 0.116 0.000 2.913 77 T HA 0.648 4.998 4.350 0.000 0.000 0.287 77 T C -0.924 173.828 174.700 0.088 0.000 1.008 77 T CA -0.148 62.105 62.100 0.256 0.000 1.067 77 T CB 0.610 69.659 68.868 0.302 0.000 0.996 77 T HN 0.334 nan 8.240 nan 0.000 0.513 78 Y N 0.611 121.147 120.300 0.392 0.000 2.425 78 Y HA 0.702 5.252 4.550 0.000 0.000 0.344 78 Y C 0.315 176.312 175.900 0.160 0.000 0.969 78 Y CA -0.793 57.441 58.100 0.223 0.000 1.052 78 Y CB 2.332 40.865 38.460 0.122 0.000 1.215 78 Y HN 1.171 nan 8.280 nan 0.000 0.451 79 A N 1.038 123.907 122.820 0.083 0.000 2.594 79 A HA 0.758 5.078 4.320 0.000 0.000 0.291 79 A C -1.762 175.755 177.584 -0.111 0.000 1.105 79 A CA -0.743 51.211 52.037 -0.139 0.000 0.694 79 A CB 1.339 19.976 19.000 -0.606 0.000 1.291 79 A HN 0.815 nan 8.150 nan 0.000 0.410 80 c N 0.574 119.097 118.600 -0.128 0.000 2.408 80 c HA 0.841 5.411 4.570 0.000 0.000 0.321 80 c C -0.157 173.861 174.090 -0.120 0.000 1.245 80 c CA -0.450 55.820 56.329 -0.097 0.000 1.523 80 c CB 0.668 43.146 42.510 -0.053 0.000 2.178 80 c HN 0.864 nan 8.230 nan 0.000 0.488 81 R N 4.565 125.000 120.500 -0.108 0.000 2.409 81 R HA 0.696 5.036 4.340 0.000 0.000 0.313 81 R C -1.609 174.632 176.300 -0.098 0.000 0.953 81 R CA -0.329 55.709 56.100 -0.103 0.000 0.849 81 R CB 1.458 31.701 30.300 -0.096 0.000 1.171 81 R HN 0.649 nan 8.270 nan 0.000 0.458 82 V N 4.887 124.740 119.914 -0.101 0.000 2.435 82 V HA 0.377 4.497 4.120 0.000 0.000 0.290 82 V C -0.243 175.794 176.094 -0.096 0.000 1.030 82 V CA -0.628 61.597 62.300 -0.125 0.000 0.881 82 V CB 1.738 33.461 31.823 -0.167 0.000 0.983 82 V HN 0.685 nan 8.190 nan 0.000 0.445 83 K N 4.076 124.417 120.400 -0.099 0.000 2.292 83 K HA 0.633 4.953 4.320 0.000 0.000 0.257 83 K C -0.955 175.620 176.600 -0.042 0.000 0.940 83 K CA -0.708 55.541 56.287 -0.064 0.000 0.811 83 K CB 1.469 33.925 32.500 -0.073 0.000 1.120 83 K HN 0.795 nan 8.250 nan 0.000 0.428 84 H N 0.664 119.655 119.070 -0.131 0.000 3.121 84 H HA 0.152 4.708 4.556 0.000 0.000 0.337 84 H C -0.212 175.086 175.328 -0.050 0.000 1.198 84 H CA -0.070 55.901 56.048 -0.130 0.000 1.274 84 H CB 2.001 31.648 29.762 -0.192 0.000 1.954 84 H HN 0.667 nan 8.280 nan 0.000 0.531 85 A N 2.600 125.104 122.820 -0.528 0.000 2.024 85 A HA -0.179 4.141 4.320 0.000 0.000 0.220 85 A C 2.118 179.673 177.584 -0.049 0.000 1.164 85 A CA 2.151 54.045 52.037 -0.239 0.000 0.643 85 A CB -0.624 18.220 19.000 -0.261 0.000 0.806 85 A HN 0.693 nan 8.150 nan 0.000 0.451 86 S N -1.291 114.490 115.700 0.135 0.000 2.481 86 S HA 0.145 4.615 4.470 0.000 0.000 0.231 86 S C 0.761 175.444 174.600 0.139 0.000 0.996 86 S CA 0.440 58.770 58.200 0.216 0.000 0.942 86 S CB -0.347 63.064 63.200 0.351 0.000 0.768 86 S HN 0.485 nan 8.310 nan 0.000 0.520 87 M N 0.556 120.228 119.600 0.121 0.000 2.436 87 M HA 0.584 5.064 4.480 0.000 0.000 0.331 87 M C 1.181 177.502 176.300 0.035 0.000 1.135 87 M CA -0.304 55.035 55.300 0.066 0.000 0.987 87 M CB 1.959 34.591 32.600 0.054 0.000 1.687 87 M HN 0.160 nan 8.290 nan 0.000 0.445 88 A N 2.135 124.970 122.820 0.026 0.000 1.873 88 A HA 0.006 4.326 4.320 0.000 0.000 0.215 88 A C 0.734 178.324 177.584 0.010 0.000 1.186 88 A CA 1.320 53.367 52.037 0.016 0.000 0.616 88 A CB 0.039 19.048 19.000 0.015 0.000 0.823 88 A HN 0.788 nan 8.150 nan 0.000 0.442 89 E N -0.661 119.545 120.200 0.010 0.000 2.263 89 E HA 0.441 4.791 4.350 0.000 0.000 0.264 89 E C -2.821 173.779 176.600 -0.000 0.000 0.923 89 E CA -2.356 54.047 56.400 0.005 0.000 0.802 89 E CB 0.861 30.565 29.700 0.007 0.000 1.228 89 E HN 0.050 nan 8.360 nan 0.000 0.417 90 P HA 0.097 nan 4.420 nan 0.000 0.271 90 P C -0.598 176.690 177.300 -0.020 0.000 1.216 90 P CA 0.043 63.130 63.100 -0.021 0.000 0.771 90 P CB 0.606 32.288 31.700 -0.030 0.000 0.864 91 K N 1.814 122.196 120.400 -0.031 0.000 2.201 91 K HA 0.403 4.723 4.320 0.000 0.000 0.278 91 K C -0.742 175.829 176.600 -0.047 0.000 1.027 91 K CA -0.256 56.014 56.287 -0.027 0.000 0.909 91 K CB 0.591 33.073 32.500 -0.030 0.000 1.062 91 K HN 0.400 nan 8.250 nan 0.000 0.465 92 T N 2.491 117.021 114.554 -0.041 0.000 2.809 92 T HA 0.292 4.642 4.350 0.000 0.000 0.284 92 T C -0.774 173.875 174.700 -0.084 0.000 0.992 92 T CA -0.656 61.383 62.100 -0.101 0.000 0.957 92 T CB 1.462 70.248 68.868 -0.137 0.000 0.942 92 T HN 0.200 nan 8.240 nan 0.000 0.439 93 V N 4.037 123.891 119.914 -0.100 0.000 2.417 93 V HA 0.369 4.489 4.120 0.000 0.000 0.291 93 V C -0.889 175.180 176.094 -0.042 0.000 1.024 93 V CA -0.956 61.342 62.300 -0.003 0.000 0.861 93 V CB 0.826 32.674 31.823 0.041 0.000 0.985 93 V HN 0.811 nan 8.190 nan 0.000 0.436 94 Y N 2.875 123.233 120.300 0.096 0.000 2.335 94 Y HA 0.204 4.754 4.550 0.000 0.000 0.331 94 Y C 0.254 176.273 175.900 0.198 0.000 1.094 94 Y CA -0.020 58.165 58.100 0.142 0.000 1.253 94 Y CB 0.682 39.202 38.460 0.099 0.000 1.203 94 Y HN 0.778 nan 8.280 nan 0.000 0.508 95 W N 5.502 126.923 121.300 0.203 0.000 2.257 95 W HA 0.124 4.784 4.660 0.000 0.000 0.337 95 W C -0.623 176.012 176.519 0.193 0.000 1.321 95 W CA -0.128 57.319 57.345 0.170 0.000 1.267 95 W CB 0.319 29.870 29.460 0.153 0.000 1.187 95 W HN 0.474 nan 8.180 nan 0.000 0.565 96 D N 5.495 125.523 120.400 -0.620 0.000 2.386 96 D HA 0.122 4.762 4.640 0.000 0.000 0.247 96 D C 1.184 177.057 176.300 -0.710 0.000 1.336 96 D CA -0.605 53.042 54.000 -0.588 0.000 0.976 96 D CB 0.893 41.578 40.800 -0.192 0.000 1.257 96 D HN 0.614 nan 8.370 nan 0.000 0.570 97 R N 1.928 121.863 120.500 -0.941 0.000 2.303 97 R HA -0.080 4.260 4.340 0.000 0.000 0.225 97 R C -0.258 175.963 176.300 -0.132 0.000 1.114 97 R CA 1.009 56.803 56.100 -0.510 0.000 1.007 97 R CB 0.025 30.094 30.300 -0.385 0.000 0.861 97 R HN 0.108 nan 8.270 nan 0.000 0.471 98 D N -0.140 120.174 120.400 -0.144 0.000 2.339 98 D HA 0.160 4.800 4.640 0.000 0.000 0.217 98 D C 0.274 176.561 176.300 -0.023 0.000 1.050 98 D CA 0.546 54.513 54.000 -0.055 0.000 0.856 98 D CB 0.359 41.122 40.800 -0.061 0.000 0.922 98 D HN 0.220 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.587 119.600 -0.022 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.304 55.300 0.007 0.000 0.988 99 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411