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 3bp7_1_B 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 0.000 176.341 176.300 0.069 0.000 1.140 0 M CA 0.000 55.329 55.300 0.048 0.000 0.988 0 M CB 0.000 32.634 32.600 0.056 0.000 1.302 1 I N 1.232 121.841 120.570 0.065 0.000 2.754 1 I HA 0.468 4.653 4.170 0.024 0.000 0.285 1 I C -0.236 175.997 176.117 0.194 0.000 1.166 1 I CA 0.575 61.923 61.300 0.082 0.000 1.417 1 I CB 0.643 38.655 38.000 0.019 0.000 1.382 1 I HN 0.673 nan 8.210 nan 0.000 0.588 2 Q N 4.849 124.761 119.800 0.186 0.000 2.389 2 Q HA 0.669 5.023 4.340 0.024 0.000 0.277 2 Q C -1.277 174.864 176.000 0.235 0.000 1.082 2 Q CA -0.974 54.986 55.803 0.261 0.000 0.810 2 Q CB 2.690 31.541 28.738 0.189 0.000 1.374 2 Q HN 0.645 nan 8.270 nan 0.000 0.422 3 R N 0.539 121.217 120.500 0.297 0.000 2.532 3 R HA 0.441 4.796 4.340 0.024 0.000 0.297 3 R C -0.840 175.580 176.300 0.200 0.000 0.984 3 R CA -0.546 55.684 56.100 0.217 0.000 0.884 3 R CB 2.309 32.729 30.300 0.199 0.000 1.182 3 R HN 0.434 nan 8.270 nan 0.000 0.442 4 T N 3.715 118.344 114.554 0.126 0.000 2.909 4 T HA 0.332 4.697 4.350 0.024 0.000 0.289 4 T C -2.154 172.543 174.700 -0.005 0.000 1.005 4 T CA -1.907 60.221 62.100 0.046 0.000 1.084 4 T CB 0.721 69.631 68.868 0.071 0.000 0.975 4 T HN 0.316 nan 8.240 nan 0.000 0.509 5 P HA 0.186 nan 4.420 nan 0.000 0.271 5 P C -0.736 176.560 177.300 -0.007 0.000 1.216 5 P CA -0.238 62.823 63.100 -0.065 0.000 0.771 5 P CB 0.503 32.006 31.700 -0.328 0.000 0.864 6 K N 2.783 123.212 120.400 0.049 0.000 2.237 6 K HA 0.456 4.790 4.320 0.024 0.000 0.270 6 K C 0.115 176.733 176.600 0.031 0.000 1.015 6 K CA -0.265 56.049 56.287 0.046 0.000 0.949 6 K CB 0.390 32.931 32.500 0.067 0.000 0.976 6 K HN 0.449 nan 8.250 nan 0.000 0.472 7 I N 2.178 122.780 120.570 0.053 0.000 2.534 7 I HA 0.176 4.361 4.170 0.024 0.000 0.288 7 I C -0.768 175.437 176.117 0.146 0.000 1.077 7 I CA -0.687 60.658 61.300 0.076 0.000 1.051 7 I CB 2.028 40.049 38.000 0.035 0.000 1.234 7 I HN 0.429 nan 8.210 nan 0.000 0.425 8 Q N 4.754 124.702 119.800 0.247 0.000 2.337 8 Q HA 0.652 5.006 4.340 0.024 0.000 0.270 8 Q C -1.375 174.901 176.000 0.460 0.000 1.043 8 Q CA -0.794 55.207 55.803 0.330 0.000 0.794 8 Q CB 3.782 32.707 28.738 0.312 0.000 1.281 8 Q HN 0.470 nan 8.270 nan 0.000 0.446 9 V N 4.541 124.712 119.914 0.429 0.000 2.487 9 V HA 0.769 4.904 4.120 0.024 0.000 0.298 9 V C -1.860 174.560 176.094 0.543 0.000 1.028 9 V CA -0.232 62.279 62.300 0.351 0.000 0.860 9 V CB 0.997 32.957 31.823 0.227 0.000 0.991 9 V HN 0.777 nan 8.190 nan 0.000 0.427 10 Y N 2.433 122.856 120.300 0.206 0.000 2.741 10 Y HA 0.775 5.338 4.550 0.022 0.000 0.339 10 Y C -0.631 175.312 175.900 0.072 0.000 1.226 10 Y CA -0.729 57.552 58.100 0.303 0.000 1.072 10 Y CB 0.718 39.311 38.460 0.222 0.000 1.331 10 Y HN 0.668 nan 8.280 nan 0.000 0.453 11 S N 0.710 116.592 115.700 0.303 0.000 2.593 11 S HA 0.472 4.957 4.470 0.024 0.000 0.297 11 S C 0.699 175.409 174.600 0.182 0.000 1.112 11 S CA -0.534 57.741 58.200 0.125 0.000 1.043 11 S CB 2.256 65.661 63.200 0.342 0.000 1.054 11 S HN 1.032 nan 8.310 nan 0.000 0.516 12 R N 0.540 121.072 120.500 0.053 0.000 2.081 12 R HA -0.055 4.299 4.340 0.024 0.000 0.235 12 R C 0.075 176.221 176.300 -0.256 0.000 1.131 12 R CA 1.281 57.301 56.100 -0.132 0.000 0.960 12 R CB -0.134 29.997 30.300 -0.282 0.000 0.856 12 R HN 0.768 nan 8.270 nan 0.000 0.436 13 H N -0.637 118.543 119.070 0.184 0.000 2.731 13 H HA 0.348 4.919 4.556 0.025 0.000 0.368 13 H C -2.358 173.075 175.328 0.175 0.000 1.168 13 H CA -2.865 53.272 56.048 0.148 0.000 1.181 13 H CB 1.318 31.150 29.762 0.116 0.000 1.743 13 H HN 0.016 nan 8.280 nan 0.000 0.547 14 P HA 0.027 nan 4.420 nan 0.000 0.264 14 P C -0.573 176.863 177.300 0.226 0.000 1.183 14 P CA 0.005 63.238 63.100 0.221 0.000 0.763 14 P CB 0.377 32.167 31.700 0.150 0.000 0.807 15 A N 2.889 125.870 122.820 0.269 0.000 2.450 15 A HA 0.246 4.581 4.320 0.024 0.000 0.255 15 A C 0.236 177.909 177.584 0.149 0.000 1.096 15 A CA 0.003 52.205 52.037 0.274 0.000 0.778 15 A CB -0.315 18.979 19.000 0.491 0.000 1.031 15 A HN 0.605 nan 8.150 nan 0.000 0.494 16 E N 3.355 123.605 120.200 0.083 0.000 2.255 16 E HA 0.197 4.562 4.350 0.024 0.000 0.256 16 E C -0.944 175.663 176.600 0.011 0.000 0.887 16 E CA -0.834 55.592 56.400 0.042 0.000 0.782 16 E CB 0.608 30.320 29.700 0.022 0.000 1.214 16 E HN 0.704 nan 8.360 nan 0.000 0.417 17 N N 2.666 121.382 118.700 0.026 0.000 2.357 17 N HA 0.073 4.828 4.740 0.024 0.000 0.257 17 N C 0.929 176.430 175.510 -0.015 0.000 1.250 17 N CA 1.702 54.761 53.050 0.015 0.000 0.862 17 N CB 1.077 39.584 38.487 0.034 0.000 1.066 17 N HN 0.922 nan 8.380 nan 0.000 0.468 18 G N 0.990 109.766 108.800 -0.041 0.000 2.176 18 G HA2 -0.288 3.686 3.960 0.024 0.000 0.253 18 G HA3 -0.288 3.686 3.960 0.024 0.000 0.253 18 G C 0.206 175.065 174.900 -0.068 0.000 0.979 18 G CA 0.297 45.369 45.100 -0.046 0.000 0.641 18 G HN 0.616 nan 8.290 nan 0.000 0.530 19 K N 1.036 121.383 120.400 -0.089 0.000 2.244 19 K HA 0.580 4.915 4.320 0.024 0.000 0.260 19 K C 0.443 176.951 176.600 -0.154 0.000 0.951 19 K CA -0.176 56.055 56.287 -0.092 0.000 0.826 19 K CB 1.231 33.695 32.500 -0.061 0.000 1.108 19 K HN 0.103 nan 8.250 nan 0.000 0.433 20 S N 2.756 118.374 115.700 -0.137 0.000 2.558 20 S HA 0.036 4.521 4.470 0.024 0.000 0.288 20 S C -0.213 174.308 174.600 -0.131 0.000 1.318 20 S CA 0.094 58.191 58.200 -0.173 0.000 1.056 20 S CB 0.165 63.292 63.200 -0.123 0.000 0.853 20 S HN 0.778 nan 8.310 nan 0.000 0.505 21 N N 1.341 119.933 118.700 -0.180 0.000 3.449 21 N HA 0.482 5.237 4.740 0.024 0.000 0.312 21 N C -2.105 173.414 175.510 0.013 0.000 1.582 21 N CA -0.550 52.523 53.050 0.039 0.000 0.850 21 N CB 0.609 39.072 38.487 -0.039 0.000 1.822 21 N HN 0.500 nan 8.380 nan 0.000 0.577 22 F N 0.870 120.959 119.950 0.232 0.000 2.547 22 F HA 0.500 5.041 4.527 0.023 0.000 0.316 22 F C -0.227 175.493 175.800 -0.134 0.000 1.121 22 F CA -0.740 57.324 58.000 0.107 0.000 0.911 22 F CB 1.678 40.680 39.000 0.004 0.000 1.179 22 F HN 0.232 nan 8.300 nan 0.000 0.443 23 L N 5.074 126.049 121.223 -0.413 0.000 2.275 23 L HA 0.531 4.886 4.340 0.024 0.000 0.288 23 L C -0.937 175.667 176.870 -0.443 0.000 1.046 23 L CA -0.103 54.171 54.840 -0.944 0.000 0.805 23 L CB 0.332 41.391 42.059 -1.666 0.000 1.193 23 L HN 0.454 nan 8.230 nan 0.000 0.426 24 N N 3.616 121.995 118.700 -0.534 0.000 2.314 24 N HA 0.419 5.174 4.740 0.024 0.000 0.304 24 N C -1.504 173.773 175.510 -0.389 0.000 1.073 24 N CA -0.334 52.443 53.050 -0.454 0.000 0.822 24 N CB 1.926 39.863 38.487 -0.916 0.000 1.280 24 N HN 0.617 nan 8.380 nan 0.000 0.489 25 c N 3.452 122.022 118.600 -0.048 0.000 2.316 25 c HA 0.439 5.024 4.570 0.024 0.000 0.324 25 c C -1.033 173.243 174.090 0.311 0.000 1.226 25 c CA -0.732 55.660 56.329 0.105 0.000 1.450 25 c CB -1.250 41.297 42.510 0.061 0.000 2.123 25 c HN 0.669 nan 8.230 nan 0.000 0.454 26 Y N 6.659 127.124 120.300 0.275 0.000 2.353 26 Y HA 0.594 5.161 4.550 0.028 0.000 0.340 26 Y C -0.152 175.912 175.900 0.273 0.000 0.972 26 Y CA -0.617 57.681 58.100 0.330 0.000 1.157 26 Y CB 1.247 39.953 38.460 0.409 0.000 1.157 26 Y HN 0.649 nan 8.280 nan 0.000 0.495 27 V N 3.638 123.527 119.914 -0.042 0.000 2.459 27 V HA 0.936 5.071 4.120 0.024 0.000 0.295 27 V C -0.536 175.545 176.094 -0.020 0.000 1.029 27 V CA -0.294 61.968 62.300 -0.062 0.000 0.874 27 V CB 0.850 32.611 31.823 -0.104 0.000 0.985 27 V HN 0.843 nan 8.190 nan 0.000 0.438 28 S N 1.812 117.550 115.700 0.063 0.000 2.638 28 S HA 0.850 5.334 4.470 0.024 0.000 0.274 28 S C 0.593 175.344 174.600 0.252 0.000 1.157 28 S CA -0.012 58.258 58.200 0.116 0.000 0.826 28 S CB 1.254 64.323 63.200 -0.217 0.000 1.139 28 S HN 2.649 nan 8.310 nan 0.000 0.474 29 G N 0.363 109.251 108.800 0.146 0.000 2.160 29 G HA2 -0.177 3.798 3.960 0.024 0.000 0.251 29 G HA3 -0.177 3.798 3.960 0.024 0.000 0.251 29 G C -0.264 174.733 174.900 0.161 0.000 1.008 29 G CA 0.651 45.820 45.100 0.115 0.000 0.724 29 G HN 1.681 nan 8.290 nan 0.000 0.514 30 F N -1.225 118.785 119.950 0.101 0.000 2.523 30 F HA 0.915 5.456 4.527 0.024 0.000 0.329 30 F C -0.142 175.850 175.800 0.320 0.000 1.061 30 F CA -2.059 55.985 58.000 0.073 0.000 0.967 30 F CB 1.505 40.382 39.000 -0.205 0.000 1.218 30 F HN 0.265 nan 8.300 nan 0.000 0.480 31 H N 1.326 120.648 119.070 0.420 0.000 3.129 31 H HA 0.443 5.012 4.556 0.022 0.000 0.342 31 H C -3.151 172.456 175.328 0.465 0.000 1.092 31 H CA -1.640 54.671 56.048 0.437 0.000 1.310 31 H CB 2.681 32.587 29.762 0.239 0.000 1.932 31 H HN 0.486 nan 8.280 nan 0.000 0.507 32 P HA 0.069 nan 4.420 nan 0.000 0.277 32 P C 0.378 177.681 177.300 0.005 0.000 1.276 32 P CA -0.105 62.576 63.100 -0.698 0.000 0.788 32 P CB 0.862 32.277 31.700 -0.474 0.000 1.114 33 S N -2.412 113.137 115.700 -0.252 0.000 2.489 33 S HA -0.023 4.462 4.470 0.024 0.000 0.228 33 S C 0.436 175.055 174.600 0.032 0.000 0.995 33 S CA 0.083 58.063 58.200 -0.367 0.000 0.934 33 S CB -0.850 61.666 63.200 -1.140 0.000 0.771 33 S HN 0.362 nan 8.310 nan 0.000 0.522 34 D N 1.864 122.249 120.400 -0.025 0.000 2.434 34 D HA 0.358 5.013 4.640 0.024 0.000 0.252 34 D C -0.346 175.974 176.300 0.032 0.000 1.185 34 D CA 0.571 54.550 54.000 -0.035 0.000 0.886 34 D CB 0.788 41.525 40.800 -0.105 0.000 1.148 34 D HN 0.392 nan 8.370 nan 0.000 0.483 35 I N 0.677 121.244 120.570 -0.006 0.000 2.908 35 I HA 0.157 4.342 4.170 0.024 0.000 0.300 35 I C -1.573 174.476 176.117 -0.113 0.000 1.385 35 I CA -0.674 60.586 61.300 -0.067 0.000 1.004 35 I CB 2.721 40.562 38.000 -0.265 0.000 1.309 35 I HN 0.177 nan 8.210 nan 0.000 0.449 36 E N 5.668 125.774 120.200 -0.157 0.000 2.224 36 E HA 0.664 5.029 4.350 0.024 0.000 0.265 36 E C -2.057 174.367 176.600 -0.294 0.000 0.878 36 E CA -0.609 55.682 56.400 -0.180 0.000 0.759 36 E CB 2.135 31.762 29.700 -0.122 0.000 1.164 36 E HN 0.388 nan 8.360 nan 0.000 0.414 37 V N 4.211 123.843 119.914 -0.470 0.000 2.577 37 V HA 0.408 4.543 4.120 0.024 0.000 0.303 37 V C -0.830 174.976 176.094 -0.479 0.000 1.042 37 V CA -0.938 60.975 62.300 -0.645 0.000 0.872 37 V CB 1.938 32.969 31.823 -1.320 0.000 0.998 37 V HN 0.708 nan 8.190 nan 0.000 0.423 38 D N 3.849 124.086 120.400 -0.272 0.000 2.457 38 D HA 0.622 5.277 4.640 0.024 0.000 0.240 38 D C -0.709 175.527 176.300 -0.108 0.000 1.041 38 D CA -0.329 53.584 54.000 -0.146 0.000 0.861 38 D CB 2.931 43.678 40.800 -0.088 0.000 1.394 38 D HN 0.300 nan 8.370 nan 0.000 0.473 39 L N 1.521 122.712 121.223 -0.053 0.000 2.309 39 L HA 0.492 4.847 4.340 0.024 0.000 0.282 39 L C -0.294 176.579 176.870 0.006 0.000 1.036 39 L CA -0.742 54.082 54.840 -0.027 0.000 0.806 39 L CB 1.133 43.174 42.059 -0.031 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.452 124.693 121.223 0.030 0.000 2.346 40 L HA 0.561 4.916 4.340 0.024 0.000 0.274 40 L C -0.362 176.528 176.870 0.033 0.000 1.007 40 L CA -0.679 54.175 54.840 0.024 0.000 0.818 40 L CB 2.036 44.097 42.059 0.005 0.000 1.284 40 L HN 0.514 nan 8.230 nan 0.000 0.424 41 K N 3.038 123.416 120.400 -0.037 0.000 2.450 41 K HA 0.280 4.614 4.320 0.024 0.000 0.257 41 K C -0.356 176.136 176.600 -0.179 0.000 0.953 41 K CA -0.505 55.645 56.287 -0.228 0.000 0.844 41 K CB 0.735 33.160 32.500 -0.126 0.000 1.103 41 K HN 0.635 nan 8.250 nan 0.000 0.429 42 N N 3.242 121.809 118.700 -0.221 0.000 2.716 42 N HA -0.232 4.522 4.740 0.024 0.000 0.250 42 N C 0.529 175.999 175.510 -0.066 0.000 1.033 42 N CA 1.566 54.544 53.050 -0.120 0.000 0.727 42 N CB -1.137 37.287 38.487 -0.105 0.000 0.950 42 N HN 1.115 nan 8.380 nan 0.000 0.541 43 G N -1.725 107.043 108.800 -0.054 0.000 2.195 43 G HA2 -0.296 3.678 3.960 0.024 0.000 0.246 43 G HA3 -0.296 3.678 3.960 0.024 0.000 0.246 43 G C -0.213 174.672 174.900 -0.025 0.000 0.984 43 G CA 0.534 45.616 45.100 -0.029 0.000 0.633 43 G HN 0.428 nan 8.290 nan 0.000 0.525 44 E N 0.067 120.249 120.200 -0.029 0.000 2.202 44 E HA 0.480 4.845 4.350 0.024 0.000 0.272 44 E C 0.319 176.912 176.600 -0.012 0.000 0.951 44 E CA -1.006 55.383 56.400 -0.019 0.000 0.813 44 E CB 1.447 31.137 29.700 -0.017 0.000 1.151 44 E HN 0.425 nan 8.360 nan 0.000 0.398 45 R N 2.387 122.882 120.500 -0.008 0.000 2.401 45 R HA 0.186 4.540 4.340 0.024 0.000 0.299 45 R C -0.035 176.269 176.300 0.007 0.000 1.064 45 R CA -0.230 55.867 56.100 -0.004 0.000 1.000 45 R CB 0.094 30.388 30.300 -0.010 0.000 0.973 45 R HN 0.451 nan 8.270 nan 0.000 0.438 46 I N 4.136 124.717 120.570 0.018 0.000 2.556 46 I HA 0.009 4.194 4.170 0.024 0.000 0.284 46 I C 0.593 176.721 176.117 0.018 0.000 1.114 46 I CA 0.322 61.639 61.300 0.028 0.000 1.418 46 I CB 0.967 38.992 38.000 0.042 0.000 1.394 46 I HN 0.559 nan 8.210 nan 0.000 0.552 47 E N 5.833 126.043 120.200 0.017 0.000 2.319 47 E HA 0.229 4.594 4.350 0.024 0.000 0.268 47 E C -0.192 176.413 176.600 0.010 0.000 1.050 47 E CA -0.657 55.750 56.400 0.013 0.000 0.878 47 E CB 0.666 30.372 29.700 0.011 0.000 1.066 47 E HN 0.395 nan 8.360 nan 0.000 0.406 48 K N -0.835 119.571 120.400 0.010 0.000 3.230 48 K HA -0.155 4.180 4.320 0.024 0.000 0.285 48 K C -0.536 176.051 176.600 -0.023 0.000 1.196 48 K CA -0.015 56.272 56.287 -0.001 0.000 0.838 48 K CB -1.822 30.676 32.500 -0.003 0.000 1.262 48 K HN 0.222 nan 8.250 nan 0.000 0.492 49 V N 1.662 121.571 119.914 -0.008 0.000 2.655 49 V HA -0.013 4.121 4.120 0.024 0.000 0.300 49 V C 1.057 177.084 176.094 -0.111 0.000 1.044 49 V CA 0.476 62.751 62.300 -0.042 0.000 1.095 49 V CB 1.049 32.902 31.823 0.050 0.000 0.952 49 V HN 0.162 nan 8.190 nan 0.000 0.485 50 E N 2.674 122.643 120.200 -0.384 0.000 2.232 50 E HA 0.642 5.006 4.350 0.024 0.000 0.265 50 E C -1.017 175.194 176.600 -0.648 0.000 1.001 50 E CA -0.632 55.431 56.400 -0.561 0.000 0.870 50 E CB 1.671 30.907 29.700 -0.773 0.000 1.175 50 E HN 0.975 nan 8.360 nan 0.000 0.407 51 H N -2.459 116.314 119.070 -0.496 0.000 3.012 51 H HA 0.392 4.964 4.556 0.027 0.000 0.367 51 H C -0.887 174.372 175.328 -0.115 0.000 1.211 51 H CA -1.087 54.681 56.048 -0.467 0.000 1.139 51 H CB 0.752 29.822 29.762 -1.153 0.000 1.838 51 H HN 0.404 nan 8.280 nan 0.000 0.550 52 S N 0.906 116.675 115.700 0.114 0.000 2.589 52 S HA 0.116 4.601 4.470 0.024 0.000 0.265 52 S C -0.236 174.436 174.600 0.119 0.000 1.342 52 S CA -0.685 57.586 58.200 0.119 0.000 1.005 52 S CB 0.482 63.798 63.200 0.193 0.000 0.909 52 S HN 0.665 nan 8.310 nan 0.000 0.555 53 D N 0.753 121.194 120.400 0.069 0.000 2.345 53 D HA 0.206 4.860 4.640 0.024 0.000 0.247 53 D C 0.103 176.443 176.300 0.068 0.000 1.108 53 D CA -0.381 53.661 54.000 0.070 0.000 0.894 53 D CB 0.600 41.420 40.800 0.033 0.000 1.203 53 D HN 0.495 nan 8.370 nan 0.000 0.430 54 L N 2.006 123.274 121.223 0.076 0.000 2.601 54 L HA 0.062 4.417 4.340 0.024 0.000 0.277 54 L C 0.221 177.109 176.870 0.029 0.000 1.219 54 L CA 1.070 55.947 54.840 0.061 0.000 0.915 54 L CB 0.091 42.179 42.059 0.048 0.000 1.160 54 L HN 0.283 nan 8.230 nan 0.000 0.494 55 S N 3.824 119.450 115.700 -0.124 0.000 2.720 55 S HA 0.898 5.382 4.470 0.024 0.000 0.287 55 S C -1.167 173.214 174.600 -0.365 0.000 1.168 55 S CA -0.389 57.625 58.200 -0.309 0.000 0.832 55 S CB 0.953 63.878 63.200 -0.458 0.000 1.166 55 S HN 0.578 nan 8.310 nan 0.000 0.493 56 F N -0.840 118.926 119.950 -0.307 0.000 2.686 56 F HA 0.825 5.367 4.527 0.024 0.000 0.311 56 F C -0.378 175.461 175.800 0.065 0.000 1.128 56 F CA -0.909 56.978 58.000 -0.189 0.000 0.946 56 F CB 0.827 39.599 39.000 -0.380 0.000 1.336 56 F HN 0.403 nan 8.300 nan 0.000 0.457 57 S N 0.408 116.304 115.700 0.326 0.000 2.713 57 S HA 0.287 4.771 4.470 0.024 0.000 0.277 57 S C 1.016 175.627 174.600 0.018 0.000 1.168 57 S CA -0.564 57.741 58.200 0.175 0.000 0.994 57 S CB 1.407 64.686 63.200 0.131 0.000 1.054 57 S HN 0.833 nan 8.310 nan 0.000 0.555 58 K N 0.919 121.266 120.400 -0.089 0.000 2.152 58 K HA -0.170 4.165 4.320 0.024 0.000 0.206 58 K C 0.720 177.093 176.600 -0.379 0.000 1.048 58 K CA 1.842 57.991 56.287 -0.230 0.000 0.933 58 K CB -0.218 32.187 32.500 -0.159 0.000 0.721 58 K HN 0.652 nan 8.250 nan 0.000 0.447 59 D N -1.957 118.310 120.400 -0.221 0.000 2.325 59 D HA -0.087 4.567 4.640 0.024 0.000 0.234 59 D C -0.236 176.015 176.300 -0.082 0.000 1.122 59 D CA -0.037 53.855 54.000 -0.180 0.000 0.850 59 D CB -0.549 40.226 40.800 -0.042 0.000 0.921 59 D HN 0.499 nan 8.370 nan 0.000 0.513 60 W N -0.094 121.142 121.300 -0.107 0.000 1.446 60 W HA -0.305 4.367 4.660 0.021 0.000 0.238 60 W C 0.560 176.749 176.519 -0.550 0.000 0.976 60 W CA 0.563 57.689 57.345 -0.365 0.000 0.404 60 W CB -2.273 26.929 29.460 -0.430 0.000 1.980 60 W HN 0.201 nan 8.180 nan 0.000 1.274 61 S N 0.855 116.477 115.700 -0.130 0.000 2.585 61 S HA 0.534 5.019 4.470 0.024 0.000 0.273 61 S C -0.215 174.192 174.600 -0.321 0.000 1.339 61 S CA -0.492 57.575 58.200 -0.222 0.000 1.028 61 S CB 0.786 63.964 63.200 -0.037 0.000 0.906 61 S HN 0.061 nan 8.310 nan 0.000 0.528 62 F N 1.545 121.307 119.950 -0.314 0.000 2.378 62 F HA 0.582 5.121 4.527 0.020 0.000 0.325 62 F C 0.220 175.710 175.800 -0.516 0.000 1.097 62 F CA -0.617 57.072 58.000 -0.518 0.000 1.079 62 F CB 0.895 39.342 39.000 -0.922 0.000 1.240 62 F HN 0.759 nan 8.300 nan 0.000 0.519 63 Y N -0.332 119.986 120.300 0.030 0.000 2.562 63 Y HA 0.857 5.420 4.550 0.022 0.000 0.345 63 Y C -2.028 174.049 175.900 0.295 0.000 1.045 63 Y CA -1.903 56.279 58.100 0.137 0.000 1.028 63 Y CB 1.280 39.782 38.460 0.071 0.000 1.297 63 Y HN 0.479 nan 8.280 nan 0.000 0.463 64 L N 3.187 124.719 121.223 0.515 0.000 2.506 64 L HA 0.500 4.855 4.340 0.024 0.000 0.257 64 L C -1.792 175.396 176.870 0.529 0.000 0.964 64 L CA -1.030 54.089 54.840 0.465 0.000 0.836 64 L CB 2.650 44.983 42.059 0.456 0.000 1.384 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 2.101 123.619 121.223 0.492 0.000 2.313 65 L HA 0.569 4.924 4.340 0.024 0.000 0.283 65 L C -1.434 175.666 176.870 0.383 0.000 1.013 65 L CA 0.023 55.163 54.840 0.500 0.000 0.816 65 L CB 1.128 43.434 42.059 0.413 0.000 1.236 65 L HN 0.269 nan 8.230 nan 0.000 0.419 66 Y N 5.309 125.787 120.300 0.297 0.000 2.387 66 Y HA 0.651 5.218 4.550 0.028 0.000 0.336 66 Y C -0.669 175.350 175.900 0.198 0.000 1.067 66 Y CA -0.164 58.049 58.100 0.188 0.000 1.114 66 Y CB 1.575 40.074 38.460 0.065 0.000 1.208 66 Y HN 0.596 nan 8.280 nan 0.000 0.458 67 Y N -0.906 119.468 120.300 0.123 0.000 2.592 67 Y HA 0.749 5.313 4.550 0.023 0.000 0.334 67 Y C -1.040 174.918 175.900 0.096 0.000 1.136 67 Y CA -1.256 56.879 58.100 0.058 0.000 1.042 67 Y CB 1.719 40.198 38.460 0.031 0.000 1.325 67 Y HN 0.536 nan 8.280 nan 0.000 0.457 68 T N 0.707 115.368 114.554 0.179 0.000 2.889 68 T HA 0.282 4.647 4.350 0.024 0.000 0.315 68 T C -1.649 173.059 174.700 0.014 0.000 1.291 68 T CA -0.664 61.492 62.100 0.094 0.000 1.028 68 T CB 1.771 70.618 68.868 -0.035 0.000 1.235 68 T HN 0.878 nan 8.240 nan 0.000 0.491 69 E N 1.826 121.900 120.200 -0.210 0.000 2.384 69 E HA 0.495 4.859 4.350 0.024 0.000 0.266 69 E C -0.829 175.677 176.600 -0.157 0.000 1.012 69 E CA -0.209 55.840 56.400 -0.586 0.000 0.901 69 E CB 0.351 29.711 29.700 -0.568 0.000 0.967 69 E HN 0.413 nan 8.360 nan 0.000 0.435 70 F N 0.162 119.849 119.950 -0.438 0.000 2.686 70 F HA 0.499 5.042 4.527 0.027 0.000 0.311 70 F C -1.350 174.279 175.800 -0.285 0.000 1.128 70 F CA -1.288 56.506 58.000 -0.345 0.000 0.946 70 F CB 1.355 40.036 39.000 -0.532 0.000 1.336 70 F HN 0.097 nan 8.300 nan 0.000 0.457 71 T N 4.352 118.624 114.554 -0.470 0.000 2.912 71 T HA 0.450 4.815 4.350 0.024 0.000 0.326 71 T C -2.796 171.615 174.700 -0.481 0.000 1.080 71 T CA -1.084 60.721 62.100 -0.492 0.000 1.000 71 T CB 1.166 69.911 68.868 -0.205 0.000 1.008 71 T HN 0.452 nan 8.240 nan 0.000 0.473 72 P HA 0.297 nan 4.420 nan 0.000 0.269 72 P C -0.217 177.089 177.300 0.010 0.000 1.215 72 P CA -0.148 62.785 63.100 -0.277 0.000 0.780 72 P CB 0.708 32.281 31.700 -0.212 0.000 0.898 73 T N -3.305 111.354 114.554 0.175 0.000 2.812 73 T HA 0.236 4.601 4.350 0.024 0.000 0.294 73 T C 0.979 175.771 174.700 0.153 0.000 1.159 73 T CA -0.689 61.486 62.100 0.127 0.000 1.008 73 T CB 1.621 70.551 68.868 0.103 0.000 1.289 73 T HN 0.418 nan 8.240 nan 0.000 0.514 74 E N 0.655 120.912 120.200 0.095 0.000 2.085 74 E HA -0.214 4.150 4.350 0.024 0.000 0.194 74 E C 1.738 178.390 176.600 0.087 0.000 0.994 74 E CA 1.832 58.279 56.400 0.079 0.000 0.801 74 E CB -0.040 29.689 29.700 0.048 0.000 0.743 74 E HN 0.713 nan 8.360 nan 0.000 0.453 75 K N -0.405 120.043 120.400 0.080 0.000 2.276 75 K HA 0.090 4.425 4.320 0.024 0.000 0.198 75 K C 0.205 176.842 176.600 0.061 0.000 1.052 75 K CA 0.135 56.457 56.287 0.059 0.000 0.984 75 K CB 0.225 32.747 32.500 0.036 0.000 0.836 75 K HN -0.117 nan 8.250 nan 0.000 0.490 76 D N 3.011 123.462 120.400 0.085 0.000 2.425 76 D HA 0.046 4.700 4.640 0.024 0.000 0.247 76 D C -0.639 175.674 176.300 0.023 0.000 1.147 76 D CA 0.486 54.490 54.000 0.007 0.000 0.879 76 D CB 0.986 41.804 40.800 0.030 0.000 1.179 76 D HN 0.240 nan 8.370 nan 0.000 0.456 77 E N 1.573 121.699 120.200 -0.123 0.000 2.175 77 E HA 0.330 4.695 4.350 0.024 0.000 0.278 77 E C -0.779 175.695 176.600 -0.211 0.000 0.969 77 E CA -0.607 55.784 56.400 -0.014 0.000 0.796 77 E CB 1.229 30.931 29.700 0.003 0.000 1.104 77 E HN 0.339 nan 8.360 nan 0.000 0.395 78 Y N 0.766 121.230 120.300 0.273 0.000 2.509 78 Y HA 0.706 5.269 4.550 0.023 0.000 0.341 78 Y C 0.141 176.148 175.900 0.178 0.000 1.038 78 Y CA -0.714 57.496 58.100 0.184 0.000 1.089 78 Y CB 2.195 40.727 38.460 0.118 0.000 1.241 78 Y HN 0.604 nan 8.280 nan 0.000 0.468 79 A N 0.515 123.470 122.820 0.225 0.000 2.602 79 A HA 0.678 5.013 4.320 0.024 0.000 0.290 79 A C -1.874 175.755 177.584 0.075 0.000 1.114 79 A CA -0.739 51.389 52.037 0.151 0.000 0.683 79 A CB 1.098 20.157 19.000 0.099 0.000 1.281 79 A HN 0.820 nan 8.150 nan 0.000 0.416 80 c N 0.467 119.097 118.600 0.051 0.000 2.379 80 c HA 0.850 5.435 4.570 0.024 0.000 0.323 80 c C 0.011 174.086 174.090 -0.025 0.000 1.262 80 c CA -0.449 55.876 56.329 -0.007 0.000 1.581 80 c CB 0.554 43.065 42.510 0.001 0.000 2.221 80 c HN 0.892 nan 8.230 nan 0.000 0.497 81 R N 4.504 124.965 120.500 -0.066 0.000 2.393 81 R HA 0.741 5.095 4.340 0.024 0.000 0.315 81 R C -1.669 174.559 176.300 -0.120 0.000 0.952 81 R CA -0.323 55.734 56.100 -0.071 0.000 0.842 81 R CB 1.280 31.544 30.300 -0.061 0.000 1.163 81 R HN 0.653 nan 8.270 nan 0.000 0.450 82 V N 4.452 124.301 119.914 -0.109 0.000 2.495 82 V HA 0.391 4.526 4.120 0.024 0.000 0.298 82 V C -0.476 175.557 176.094 -0.102 0.000 1.031 82 V CA -0.937 61.277 62.300 -0.144 0.000 0.871 82 V CB 1.654 33.385 31.823 -0.154 0.000 0.988 82 V HN 0.719 nan 8.190 nan 0.000 0.432 83 N N 2.458 121.094 118.700 -0.107 0.000 2.319 83 N HA 0.546 5.301 4.740 0.024 0.000 0.305 83 N C -1.212 174.286 175.510 -0.019 0.000 1.103 83 N CA -0.406 52.608 53.050 -0.060 0.000 0.815 83 N CB 1.564 40.014 38.487 -0.063 0.000 1.288 83 N HN 0.906 nan 8.380 nan 0.000 0.493 84 H N 1.425 120.427 119.070 -0.113 0.000 3.068 84 H HA 0.132 4.694 4.556 0.010 0.000 0.342 84 H C 0.024 175.317 175.328 -0.058 0.000 1.284 84 H CA -0.472 55.512 56.048 -0.106 0.000 1.181 84 H CB 1.585 31.269 29.762 -0.131 0.000 1.898 84 H HN 0.278 nan 8.280 nan 0.000 0.540 85 V N 3.200 122.791 119.914 -0.538 0.000 2.568 85 V HA -0.215 3.919 4.120 0.024 0.000 0.253 85 V C 2.034 178.068 176.094 -0.099 0.000 1.072 85 V CA 3.014 65.141 62.300 -0.289 0.000 1.084 85 V CB -0.615 31.017 31.823 -0.318 0.000 0.676 85 V HN 0.890 nan 8.190 nan 0.000 0.469 86 T N -2.008 112.578 114.554 0.052 0.000 3.160 86 T HA 0.152 4.516 4.350 0.024 0.000 0.257 86 T C 0.501 175.258 174.700 0.096 0.000 1.147 86 T CA 0.264 62.453 62.100 0.148 0.000 1.064 86 T CB -0.432 68.606 68.868 0.282 0.000 0.949 86 T HN 0.375 nan 8.240 nan 0.000 0.526 87 L N 1.939 123.202 121.223 0.067 0.000 2.322 87 L HA 0.418 4.772 4.340 0.024 0.000 0.281 87 L C 1.459 178.337 176.870 0.012 0.000 1.014 87 L CA -0.735 54.128 54.840 0.039 0.000 0.815 87 L CB 1.978 44.059 42.059 0.035 0.000 1.247 87 L HN 0.157 nan 8.230 nan 0.000 0.421 88 S N 1.382 117.088 115.700 0.010 0.000 2.436 88 S HA -0.033 4.451 4.470 0.024 0.000 0.228 88 S C 0.414 175.011 174.600 -0.005 0.000 1.014 88 S CA 0.094 58.294 58.200 0.001 0.000 0.950 88 S CB -0.061 63.141 63.200 0.004 0.000 0.784 88 S HN 0.737 nan 8.310 nan 0.000 0.504 89 Q N -0.107 119.690 119.800 -0.004 0.000 2.456 89 Q HA 0.648 5.002 4.340 0.024 0.000 0.284 89 Q C -3.452 172.541 176.000 -0.012 0.000 1.061 89 Q CA -2.707 53.091 55.803 -0.009 0.000 0.799 89 Q CB 0.692 29.426 28.738 -0.006 0.000 1.445 89 Q HN -0.058 nan 8.270 nan 0.000 0.411 90 P HA 0.027 nan 4.420 nan 0.000 0.265 90 P C -1.086 176.202 177.300 -0.020 0.000 1.193 90 P CA -0.131 62.954 63.100 -0.026 0.000 0.765 90 P CB 0.417 32.097 31.700 -0.034 0.000 0.823 91 K N 3.887 124.273 120.400 -0.024 0.000 2.248 91 K HA 0.372 4.706 4.320 0.024 0.000 0.281 91 K C -0.803 175.787 176.600 -0.017 0.000 1.054 91 K CA -0.126 56.152 56.287 -0.016 0.000 0.903 91 K CB -0.238 32.253 32.500 -0.015 0.000 1.077 91 K HN 0.347 nan 8.250 nan 0.000 0.474 92 I N 5.065 125.633 120.570 -0.003 0.000 2.354 92 I HA 0.292 4.477 4.170 0.024 0.000 0.292 92 I C -0.730 175.402 176.117 0.025 0.000 0.989 92 I CA -1.296 60.007 61.300 0.006 0.000 1.188 92 I CB 1.779 39.784 38.000 0.008 0.000 1.342 92 I HN 0.211 nan 8.210 nan 0.000 0.457 93 V N 6.762 126.700 119.914 0.040 0.000 2.409 93 V HA 0.302 4.436 4.120 0.024 0.000 0.291 93 V C 0.083 176.239 176.094 0.104 0.000 1.020 93 V CA -0.943 61.398 62.300 0.068 0.000 0.848 93 V CB 1.533 33.402 31.823 0.077 0.000 0.990 93 V HN 0.652 nan 8.190 nan 0.000 0.430 94 K N 3.135 123.600 120.400 0.108 0.000 2.270 94 K HA 0.207 4.542 4.320 0.024 0.000 0.276 94 K C -0.512 176.221 176.600 0.223 0.000 1.023 94 K CA -0.453 55.924 56.287 0.150 0.000 0.955 94 K CB 1.155 33.717 32.500 0.102 0.000 0.975 94 K HN 0.677 nan 8.250 nan 0.000 0.471 95 W N 3.921 125.282 121.300 0.102 0.000 2.303 95 W HA 0.033 4.706 4.660 0.021 0.000 0.318 95 W C -0.515 176.082 176.519 0.129 0.000 1.362 95 W CA 0.078 57.494 57.345 0.119 0.000 1.234 95 W CB 0.393 29.937 29.460 0.139 0.000 1.248 95 W HN 0.428 nan 8.180 nan 0.000 0.546 96 D N 5.871 125.970 120.400 -0.502 0.000 2.549 96 D HA 0.146 4.801 4.640 0.024 0.000 0.251 96 D C 1.241 177.081 176.300 -0.767 0.000 1.153 96 D CA -0.591 53.080 54.000 -0.548 0.000 0.861 96 D CB 1.221 41.901 40.800 -0.199 0.000 1.207 96 D HN 0.670 nan 8.370 nan 0.000 0.543 97 R N 2.188 122.106 120.500 -0.970 0.000 2.293 97 R HA -0.043 4.312 4.340 0.024 0.000 0.219 97 R C -0.288 175.908 176.300 -0.172 0.000 1.091 97 R CA 0.753 56.511 56.100 -0.570 0.000 1.004 97 R CB 0.084 30.139 30.300 -0.410 0.000 0.865 97 R HN 0.130 nan 8.270 nan 0.000 0.469 98 D N 0.255 120.556 120.400 -0.165 0.000 2.328 98 D HA 0.185 4.839 4.640 0.024 0.000 0.226 98 D C 0.384 176.667 176.300 -0.027 0.000 1.066 98 D CA 0.593 54.553 54.000 -0.066 0.000 0.861 98 D CB 0.292 41.053 40.800 -0.065 0.000 0.912 98 D HN 0.298 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.591 119.600 -0.015 0.000 2.572 99 M HA 0.000 4.495 4.480 0.024 0.000 0.227 99 M CA 0.000 55.319 55.300 0.032 0.000 0.988 99 M CB 0.000 32.615 32.600 0.026 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411