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 3d2u_1_F DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.198 176.117 0.135 0.000 1.063 1 I CA 0.000 61.331 61.300 0.052 0.000 1.566 1 I CB 0.000 38.017 38.000 0.028 0.000 1.214 2 Q N 4.072 123.981 119.800 0.181 0.000 2.306 2 Q HA 0.543 4.882 4.340 -0.000 0.000 0.241 2 Q C -0.900 175.238 176.000 0.230 0.000 0.948 2 Q CA -0.435 55.532 55.803 0.273 0.000 0.886 2 Q CB 1.265 30.133 28.738 0.218 0.000 1.227 2 Q HN 0.361 nan 8.270 nan 0.000 0.457 3 R N 0.447 121.129 120.500 0.303 0.000 2.574 3 R HA 0.341 4.680 4.340 -0.000 0.000 0.288 3 R C -0.946 175.470 176.300 0.194 0.000 1.004 3 R CA -0.554 55.672 56.100 0.210 0.000 0.895 3 R CB 2.162 32.568 30.300 0.177 0.000 1.191 3 R HN 0.444 nan 8.270 nan 0.000 0.444 4 T N 3.862 118.481 114.554 0.108 0.000 2.897 4 T HA 0.324 4.674 4.350 -0.000 0.000 0.294 4 T C -2.142 172.547 174.700 -0.018 0.000 1.004 4 T CA -1.705 60.405 62.100 0.016 0.000 1.106 4 T CB 0.790 69.686 68.868 0.048 0.000 0.949 4 T HN 0.336 nan 8.240 nan 0.000 0.520 5 P HA 0.302 nan 4.420 nan 0.000 0.275 5 P C -0.898 176.405 177.300 0.004 0.000 1.228 5 P CA -0.502 62.581 63.100 -0.027 0.000 0.786 5 P CB 0.853 32.400 31.700 -0.254 0.000 0.927 6 K N 1.921 122.357 120.400 0.059 0.000 2.130 6 K HA 0.503 4.823 4.320 -0.000 0.000 0.268 6 K C -0.414 176.217 176.600 0.052 0.000 0.983 6 K CA -0.647 55.674 56.287 0.056 0.000 0.893 6 K CB 0.536 33.083 32.500 0.078 0.000 1.066 6 K HN 0.366 nan 8.250 nan 0.000 0.450 7 I N 2.803 123.410 120.570 0.061 0.000 2.447 7 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 7 I C -0.739 175.465 176.117 0.146 0.000 1.023 7 I CA -0.570 60.776 61.300 0.078 0.000 1.083 7 I CB 1.766 39.786 38.000 0.032 0.000 1.245 7 I HN 0.282 nan 8.210 nan 0.000 0.434 8 Q N 5.139 125.081 119.800 0.237 0.000 2.337 8 Q HA 0.674 5.014 4.340 -0.000 0.000 0.270 8 Q C -1.222 175.031 176.000 0.423 0.000 1.043 8 Q CA -0.718 55.272 55.803 0.310 0.000 0.794 8 Q CB 3.229 32.154 28.738 0.312 0.000 1.281 8 Q HN 0.433 nan 8.270 nan 0.000 0.446 9 V N 4.393 124.545 119.914 0.396 0.000 2.448 9 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 9 V C -1.006 175.413 176.094 0.542 0.000 1.025 9 V CA -0.763 61.738 62.300 0.335 0.000 0.859 9 V CB 0.702 32.668 31.823 0.239 0.000 0.988 9 V HN 0.728 nan 8.190 nan 0.000 0.431 10 Y N 1.568 121.950 120.300 0.137 0.000 2.656 10 Y HA 0.806 5.356 4.550 -0.000 0.000 0.334 10 Y C -0.279 175.630 175.900 0.014 0.000 1.179 10 Y CA -1.395 56.842 58.100 0.228 0.000 1.050 10 Y CB 1.032 39.603 38.460 0.184 0.000 1.308 10 Y HN 0.574 nan 8.280 nan 0.000 0.456 11 S N 0.581 116.453 115.700 0.287 0.000 2.651 11 S HA 0.507 4.976 4.470 -0.000 0.000 0.291 11 S C 0.685 175.412 174.600 0.211 0.000 1.141 11 S CA -0.654 57.627 58.200 0.135 0.000 1.027 11 S CB 2.214 65.646 63.200 0.387 0.000 1.043 11 S HN 0.936 nan 8.310 nan 0.000 0.530 12 R N 0.806 121.379 120.500 0.120 0.000 2.092 12 R HA 0.058 4.398 4.340 -0.000 0.000 0.231 12 R C 0.296 176.466 176.300 -0.217 0.000 1.119 12 R CA 1.535 57.601 56.100 -0.056 0.000 0.970 12 R CB -0.410 29.818 30.300 -0.121 0.000 0.864 12 R HN 0.833 nan 8.270 nan 0.000 0.440 13 H N -0.979 118.215 119.070 0.207 0.000 2.855 13 H HA 0.390 4.946 4.556 -0.000 0.000 0.363 13 H C -2.353 173.090 175.328 0.193 0.000 1.185 13 H CA -2.489 53.658 56.048 0.165 0.000 1.174 13 H CB 1.356 31.195 29.762 0.128 0.000 1.857 13 H HN -0.006 nan 8.280 nan 0.000 0.565 14 P HA 0.062 nan 4.420 nan 0.000 0.266 14 P C -0.521 176.917 177.300 0.229 0.000 1.195 14 P CA -0.199 63.034 63.100 0.221 0.000 0.768 14 P CB 0.360 32.147 31.700 0.144 0.000 0.838 15 A N 2.552 125.520 122.820 0.248 0.000 2.454 15 A HA 0.212 4.531 4.320 -0.000 0.000 0.260 15 A C 0.329 177.982 177.584 0.116 0.000 1.106 15 A CA 0.091 52.278 52.037 0.251 0.000 0.780 15 A CB -0.471 18.695 19.000 0.276 0.000 1.044 15 A HN 0.628 nan 8.150 nan 0.000 0.498 16 E N 3.358 123.599 120.200 0.069 0.000 2.302 16 E HA 0.175 4.524 4.350 -0.000 0.000 0.263 16 E C -0.962 175.636 176.600 -0.003 0.000 0.897 16 E CA -0.808 55.607 56.400 0.025 0.000 0.809 16 E CB 0.626 30.331 29.700 0.009 0.000 1.270 16 E HN 0.733 nan 8.360 nan 0.000 0.410 17 N N 2.514 121.221 118.700 0.011 0.000 2.292 17 N HA 0.014 4.753 4.740 -0.000 0.000 0.258 17 N C 0.991 176.488 175.510 -0.021 0.000 1.261 17 N CA 1.858 54.911 53.050 0.005 0.000 0.845 17 N CB 0.926 39.425 38.487 0.021 0.000 1.064 17 N HN 0.931 nan 8.380 nan 0.000 0.471 18 G N 0.827 109.604 108.800 -0.037 0.000 2.184 18 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 18 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 18 G C 0.251 175.109 174.900 -0.071 0.000 0.975 18 G CA 0.741 45.814 45.100 -0.045 0.000 0.642 18 G HN 0.647 nan 8.290 nan 0.000 0.536 19 K N 0.831 121.173 120.400 -0.095 0.000 2.182 19 K HA 0.624 4.944 4.320 -0.000 0.000 0.262 19 K C 0.588 177.081 176.600 -0.178 0.000 0.957 19 K CA -0.046 56.176 56.287 -0.109 0.000 0.842 19 K CB 1.234 33.686 32.500 -0.080 0.000 1.099 19 K HN 0.138 nan 8.250 nan 0.000 0.438 20 S N 2.922 118.525 115.700 -0.161 0.000 2.562 20 S HA 0.142 4.612 4.470 -0.000 0.000 0.281 20 S C -0.410 174.070 174.600 -0.200 0.000 1.333 20 S CA -0.152 57.925 58.200 -0.205 0.000 1.052 20 S CB 0.122 63.232 63.200 -0.151 0.000 0.884 20 S HN 0.733 nan 8.310 nan 0.000 0.506 21 N N 1.782 120.315 118.700 -0.278 0.000 3.243 21 N HA 0.483 5.223 4.740 -0.000 0.000 0.280 21 N C -2.110 173.391 175.510 -0.016 0.000 1.545 21 N CA -0.569 52.445 53.050 -0.060 0.000 0.854 21 N CB 0.935 39.325 38.487 -0.161 0.000 1.612 21 N HN 0.548 nan 8.380 nan 0.000 0.577 22 F N 1.007 121.157 119.950 0.332 0.000 2.518 22 F HA 0.488 5.015 4.527 -0.000 0.000 0.323 22 F C -0.197 175.559 175.800 -0.074 0.000 1.129 22 F CA -0.766 57.339 58.000 0.174 0.000 0.920 22 F CB 1.652 40.683 39.000 0.051 0.000 1.160 22 F HN 0.222 nan 8.300 nan 0.000 0.440 23 L N 5.386 126.371 121.223 -0.397 0.000 2.309 23 L HA 0.535 4.875 4.340 -0.000 0.000 0.282 23 L C -0.827 175.747 176.870 -0.492 0.000 1.036 23 L CA -0.160 54.129 54.840 -0.919 0.000 0.806 23 L CB 0.742 41.698 42.059 -1.838 0.000 1.220 23 L HN 0.506 nan 8.230 nan 0.000 0.429 24 N N 3.372 121.717 118.700 -0.592 0.000 2.292 24 N HA 0.464 5.204 4.740 -0.000 0.000 0.303 24 N C -1.705 173.563 175.510 -0.403 0.000 1.140 24 N CA -0.436 52.308 53.050 -0.510 0.000 0.788 24 N CB 2.138 40.062 38.487 -0.939 0.000 1.361 24 N HN 0.586 nan 8.380 nan 0.000 0.489 25 c N 2.622 121.176 118.600 -0.076 0.000 2.442 25 c HA 0.413 4.983 4.570 -0.000 0.000 0.335 25 c C -1.235 173.031 174.090 0.293 0.000 1.134 25 c CA -0.693 55.687 56.329 0.084 0.000 1.344 25 c CB -0.997 41.533 42.510 0.033 0.000 1.956 25 c HN 0.741 nan 8.230 nan 0.000 0.438 26 Y N 6.678 127.128 120.300 0.250 0.000 2.342 26 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 26 Y C -0.110 175.947 175.900 0.262 0.000 0.965 26 Y CA -0.535 57.753 58.100 0.313 0.000 1.159 26 Y CB 1.302 39.994 38.460 0.387 0.000 1.157 26 Y HN 0.681 nan 8.280 nan 0.000 0.486 27 V N 3.553 123.409 119.914 -0.097 0.000 2.483 27 V HA 0.919 5.039 4.120 -0.000 0.000 0.295 27 V C -0.419 175.659 176.094 -0.027 0.000 1.035 27 V CA -0.354 61.906 62.300 -0.067 0.000 0.896 27 V CB 0.837 32.580 31.823 -0.133 0.000 0.986 27 V HN 0.829 nan 8.190 nan 0.000 0.447 28 S N 1.519 117.275 115.700 0.093 0.000 2.671 28 S HA 0.834 5.304 4.470 -0.000 0.000 0.277 28 S C 0.650 175.397 174.600 0.244 0.000 1.165 28 S CA -0.115 58.165 58.200 0.133 0.000 0.822 28 S CB 1.199 64.347 63.200 -0.087 0.000 1.150 28 S HN 2.599 nan 8.310 nan 0.000 0.479 29 G N 0.419 109.286 108.800 0.112 0.000 2.225 29 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.267 29 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.267 29 G C -0.240 174.744 174.900 0.141 0.000 1.024 29 G CA 0.794 45.944 45.100 0.083 0.000 0.784 29 G HN 1.573 nan 8.290 nan 0.000 0.507 30 F N -1.503 118.507 119.950 0.099 0.000 2.483 30 F HA 0.898 5.425 4.527 -0.000 0.000 0.329 30 F C -0.049 175.974 175.800 0.372 0.000 1.064 30 F CA -2.085 55.964 58.000 0.080 0.000 0.986 30 F CB 1.492 40.379 39.000 -0.188 0.000 1.218 30 F HN 0.238 nan 8.300 nan 0.000 0.484 31 H N 0.759 120.124 119.070 0.491 0.000 3.155 31 H HA 0.402 4.957 4.556 -0.000 0.000 0.328 31 H C -3.119 172.499 175.328 0.483 0.000 1.059 31 H CA -1.593 54.740 56.048 0.475 0.000 1.378 31 H CB 2.266 32.177 29.762 0.248 0.000 1.998 31 H HN 0.413 nan 8.280 nan 0.000 0.480 32 P HA -0.004 nan 4.420 nan 0.000 0.271 32 P C 0.595 178.037 177.300 0.237 0.000 1.238 32 P CA 0.274 63.278 63.100 -0.160 0.000 0.794 32 P CB 0.713 32.307 31.700 -0.177 0.000 0.959 33 S N -1.550 114.120 115.700 -0.049 0.000 2.481 33 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 33 S C 0.393 175.071 174.600 0.130 0.000 0.996 33 S CA 0.398 58.508 58.200 -0.149 0.000 0.942 33 S CB -0.843 61.717 63.200 -1.067 0.000 0.768 33 S HN 0.371 nan 8.310 nan 0.000 0.520 34 D N 1.719 122.128 120.400 0.014 0.000 2.417 34 D HA 0.388 5.028 4.640 -0.000 0.000 0.250 34 D C -0.313 175.997 176.300 0.018 0.000 1.166 34 D CA 0.464 54.450 54.000 -0.023 0.000 0.881 34 D CB 0.954 41.698 40.800 -0.094 0.000 1.164 34 D HN 0.396 nan 8.370 nan 0.000 0.467 35 I N 0.450 121.007 120.570 -0.022 0.000 2.828 35 I HA 0.095 4.265 4.170 -0.000 0.000 0.295 35 I C -1.503 174.539 176.117 -0.125 0.000 1.459 35 I CA -0.731 60.518 61.300 -0.085 0.000 1.015 35 I CB 2.197 40.009 38.000 -0.313 0.000 1.345 35 I HN 0.273 nan 8.210 nan 0.000 0.449 36 E N 6.393 126.506 120.200 -0.146 0.000 2.176 36 E HA 0.674 5.023 4.350 -0.000 0.000 0.267 36 E C -1.688 174.761 176.600 -0.251 0.000 0.893 36 E CA -0.818 55.492 56.400 -0.151 0.000 0.761 36 E CB 2.664 32.306 29.700 -0.096 0.000 1.133 36 E HN 0.245 nan 8.360 nan 0.000 0.409 37 V N 2.707 122.399 119.914 -0.371 0.000 2.623 37 V HA 0.365 4.484 4.120 -0.000 0.000 0.304 37 V C -0.928 174.927 176.094 -0.398 0.000 1.054 37 V CA -0.862 61.107 62.300 -0.553 0.000 0.882 37 V CB 1.903 32.985 31.823 -1.234 0.000 1.002 37 V HN 0.766 nan 8.190 nan 0.000 0.424 38 D N 3.792 124.047 120.400 -0.240 0.000 2.619 38 D HA 0.575 5.215 4.640 -0.000 0.000 0.241 38 D C -0.836 175.408 176.300 -0.094 0.000 1.087 38 D CA -0.350 53.579 54.000 -0.119 0.000 0.851 38 D CB 3.039 43.798 40.800 -0.068 0.000 1.474 38 D HN 0.306 nan 8.370 nan 0.000 0.478 39 L N 1.914 123.108 121.223 -0.047 0.000 2.307 39 L HA 0.496 4.836 4.340 -0.000 0.000 0.282 39 L C -0.250 176.623 176.870 0.005 0.000 1.051 39 L CA -0.646 54.176 54.840 -0.030 0.000 0.804 39 L CB 0.989 43.021 42.059 -0.045 0.000 1.197 39 L HN 0.125 nan 8.230 nan 0.000 0.431 40 L N 3.325 124.565 121.223 0.029 0.000 2.342 40 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 40 L C -0.436 176.458 176.870 0.041 0.000 1.008 40 L CA -0.742 54.114 54.840 0.028 0.000 0.818 40 L CB 2.108 44.170 42.059 0.004 0.000 1.296 40 L HN 0.494 nan 8.230 nan 0.000 0.427 41 K N 2.649 123.034 120.400 -0.025 0.000 2.394 41 K HA 0.295 4.615 4.320 -0.000 0.000 0.260 41 K C -0.342 176.150 176.600 -0.180 0.000 0.967 41 K CA -0.467 55.693 56.287 -0.212 0.000 0.855 41 K CB 0.656 33.111 32.500 -0.074 0.000 1.101 41 K HN 0.638 nan 8.250 nan 0.000 0.433 42 N N 3.388 121.950 118.700 -0.230 0.000 2.716 42 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 42 N C 0.528 175.999 175.510 -0.066 0.000 1.033 42 N CA 1.522 54.497 53.050 -0.126 0.000 0.727 42 N CB -1.070 37.351 38.487 -0.110 0.000 0.950 42 N HN 1.122 nan 8.380 nan 0.000 0.541 43 G N -1.050 107.719 108.800 -0.051 0.000 2.225 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 43 G C -0.141 174.746 174.900 -0.022 0.000 0.988 43 G CA 0.617 45.701 45.100 -0.027 0.000 0.625 43 G HN 0.552 nan 8.290 nan 0.000 0.527 44 E N 0.498 120.683 120.200 -0.026 0.000 2.216 44 E HA 0.439 4.789 4.350 -0.000 0.000 0.279 44 E C 0.566 177.163 176.600 -0.006 0.000 0.997 44 E CA -0.896 55.496 56.400 -0.015 0.000 0.817 44 E CB 1.245 30.937 29.700 -0.013 0.000 1.096 44 E HN 0.380 nan 8.360 nan 0.000 0.393 45 R N 3.277 123.775 120.500 -0.004 0.000 2.570 45 R HA 0.074 4.414 4.340 -0.000 0.000 0.277 45 R C -0.529 175.777 176.300 0.011 0.000 1.039 45 R CA 0.028 56.128 56.100 -0.000 0.000 1.065 45 R CB 0.281 30.579 30.300 -0.004 0.000 0.964 45 R HN 0.491 nan 8.270 nan 0.000 0.428 46 I N 4.100 124.681 120.570 0.018 0.000 2.342 46 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 46 I C 0.457 176.584 176.117 0.017 0.000 1.010 46 I CA -0.239 61.078 61.300 0.028 0.000 1.308 46 I CB 1.498 39.522 38.000 0.041 0.000 1.400 46 I HN 0.617 nan 8.210 nan 0.000 0.488 47 E N 5.663 125.873 120.200 0.016 0.000 2.349 47 E HA 0.194 4.544 4.350 -0.000 0.000 0.265 47 E C -0.219 176.382 176.600 0.001 0.000 1.064 47 E CA -0.557 55.848 56.400 0.009 0.000 0.886 47 E CB 0.622 30.327 29.700 0.009 0.000 1.036 47 E HN 0.364 nan 8.360 nan 0.000 0.413 48 K N -0.573 119.822 120.400 -0.008 0.000 3.129 48 K HA -0.162 4.158 4.320 -0.000 0.000 0.273 48 K C -0.789 175.778 176.600 -0.056 0.000 1.123 48 K CA -0.101 56.170 56.287 -0.027 0.000 0.800 48 K CB -1.489 31.002 32.500 -0.015 0.000 1.238 48 K HN 0.187 nan 8.250 nan 0.000 0.492 49 V N 1.295 121.180 119.914 -0.049 0.000 2.583 49 V HA 0.104 4.224 4.120 -0.000 0.000 0.287 49 V C 0.772 176.753 176.094 -0.188 0.000 1.051 49 V CA 0.170 62.418 62.300 -0.087 0.000 1.010 49 V CB 1.404 33.240 31.823 0.021 0.000 0.988 49 V HN 0.191 nan 8.190 nan 0.000 0.478 50 E N 2.473 122.380 120.200 -0.487 0.000 2.281 50 E HA 0.688 5.038 4.350 -0.000 0.000 0.262 50 E C -1.341 174.731 176.600 -0.880 0.000 0.933 50 E CA -0.771 55.210 56.400 -0.699 0.000 0.809 50 E CB 2.118 31.336 29.700 -0.803 0.000 1.242 50 E HN 0.965 nan 8.360 nan 0.000 0.418 51 H N -2.245 116.469 119.070 -0.594 0.000 2.928 51 H HA 0.507 5.063 4.556 -0.000 0.000 0.371 51 H C -0.634 174.640 175.328 -0.090 0.000 1.186 51 H CA -1.090 54.651 56.048 -0.512 0.000 1.134 51 H CB 0.854 29.887 29.762 -1.216 0.000 1.824 51 H HN 0.432 nan 8.280 nan 0.000 0.554 52 S N 0.381 116.212 115.700 0.218 0.000 2.626 52 S HA 0.138 4.608 4.470 -0.000 0.000 0.257 52 S C -0.293 174.411 174.600 0.173 0.000 1.288 52 S CA -0.753 57.560 58.200 0.189 0.000 0.980 52 S CB 0.358 63.676 63.200 0.197 0.000 0.975 52 S HN 0.692 nan 8.310 nan 0.000 0.577 53 D N 0.746 121.208 120.400 0.103 0.000 2.304 53 D HA 0.239 4.879 4.640 -0.000 0.000 0.250 53 D C 0.036 176.358 176.300 0.036 0.000 1.107 53 D CA -0.395 53.648 54.000 0.071 0.000 0.885 53 D CB 0.677 41.498 40.800 0.036 0.000 1.192 53 D HN 0.421 nan 8.370 nan 0.000 0.436 54 L N 1.954 123.193 121.223 0.027 0.000 2.540 54 L HA 0.080 4.420 4.340 -0.000 0.000 0.276 54 L C 0.179 177.010 176.870 -0.065 0.000 1.212 54 L CA 1.046 55.874 54.840 -0.019 0.000 0.893 54 L CB 0.339 42.381 42.059 -0.029 0.000 1.138 54 L HN 0.316 nan 8.230 nan 0.000 0.491 55 S N 3.479 119.049 115.700 -0.217 0.000 2.638 55 S HA 0.850 5.320 4.470 -0.000 0.000 0.274 55 S C -1.213 173.138 174.600 -0.416 0.000 1.157 55 S CA -0.542 57.388 58.200 -0.451 0.000 0.826 55 S CB 0.876 63.609 63.200 -0.779 0.000 1.139 55 S HN 0.535 nan 8.310 nan 0.000 0.474 56 F N -0.268 119.556 119.950 -0.210 0.000 2.626 56 F HA 0.867 5.394 4.527 0.000 0.000 0.311 56 F C -0.119 175.754 175.800 0.121 0.000 1.088 56 F CA -0.880 57.049 58.000 -0.118 0.000 0.949 56 F CB 0.875 39.715 39.000 -0.267 0.000 1.322 56 F HN 0.400 nan 8.300 nan 0.000 0.461 57 S N -0.208 115.689 115.700 0.328 0.000 2.694 57 S HA 0.503 4.973 4.470 -0.000 0.000 0.278 57 S C 1.389 175.995 174.600 0.010 0.000 1.152 57 S CA -0.133 58.163 58.200 0.160 0.000 1.010 57 S CB 1.081 64.323 63.200 0.071 0.000 1.104 57 S HN 0.977 nan 8.310 nan 0.000 0.547 58 K N 0.884 121.198 120.400 -0.143 0.000 2.211 58 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 58 K C 0.951 177.159 176.600 -0.654 0.000 1.047 58 K CA 1.941 58.015 56.287 -0.355 0.000 0.935 58 K CB -1.135 31.222 32.500 -0.239 0.000 0.728 58 K HN 0.794 nan 8.250 nan 0.000 0.452 59 D N -2.764 117.369 120.400 -0.445 0.000 2.336 59 D HA -0.009 4.631 4.640 -0.000 0.000 0.228 59 D C 0.035 176.092 176.300 -0.405 0.000 1.120 59 D CA -0.213 53.511 54.000 -0.459 0.000 0.839 59 D CB -0.888 39.795 40.800 -0.195 0.000 0.932 59 D HN 0.691 nan 8.370 nan 0.000 0.509 60 W N 0.293 121.500 121.300 -0.156 0.000 2.589 60 W HA -0.287 4.373 4.660 -0.000 0.000 0.272 60 W C 0.314 176.499 176.519 -0.555 0.000 1.060 60 W CA 0.317 57.414 57.345 -0.413 0.000 0.533 60 W CB -2.619 26.558 29.460 -0.471 0.000 2.084 60 W HN 0.186 nan 8.180 nan 0.000 1.371 61 S N 0.272 115.848 115.700 -0.207 0.000 2.601 61 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 61 S C -0.245 174.123 174.600 -0.387 0.000 1.305 61 S CA -0.729 57.307 58.200 -0.272 0.000 1.022 61 S CB 1.077 64.223 63.200 -0.090 0.000 0.940 61 S HN 0.063 nan 8.310 nan 0.000 0.525 62 F N 1.209 120.994 119.950 -0.275 0.000 2.378 62 F HA 0.606 5.133 4.527 -0.000 0.000 0.325 62 F C 0.125 175.510 175.800 -0.690 0.000 1.097 62 F CA -0.745 56.931 58.000 -0.539 0.000 1.079 62 F CB 0.888 39.407 39.000 -0.801 0.000 1.240 62 F HN 0.765 nan 8.300 nan 0.000 0.519 63 Y N -0.386 119.840 120.300 -0.123 0.000 2.544 63 Y HA 0.840 5.390 4.550 -0.000 0.000 0.342 63 Y C -2.090 173.932 175.900 0.203 0.000 1.062 63 Y CA -1.809 56.300 58.100 0.015 0.000 1.023 63 Y CB 1.174 39.616 38.460 -0.030 0.000 1.308 63 Y HN 0.492 nan 8.280 nan 0.000 0.457 64 L N 3.546 125.032 121.223 0.438 0.000 2.465 64 L HA 0.564 4.904 4.340 -0.000 0.000 0.257 64 L C -1.746 175.402 176.870 0.462 0.000 0.988 64 L CA -1.121 53.959 54.840 0.399 0.000 0.827 64 L CB 2.670 44.961 42.059 0.386 0.000 1.397 64 L HN 0.743 nan 8.230 nan 0.000 0.410 65 L N 1.774 123.269 121.223 0.453 0.000 2.325 65 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 65 L C -1.413 175.687 176.870 0.384 0.000 1.004 65 L CA 0.012 55.156 54.840 0.507 0.000 0.823 65 L CB 1.062 43.391 42.059 0.450 0.000 1.236 65 L HN 0.252 nan 8.230 nan 0.000 0.415 66 Y N 5.313 125.782 120.300 0.282 0.000 2.342 66 Y HA 0.619 5.169 4.550 -0.000 0.000 0.334 66 Y C -0.491 175.519 175.900 0.183 0.000 1.067 66 Y CA -0.169 58.038 58.100 0.179 0.000 1.128 66 Y CB 1.356 39.850 38.460 0.057 0.000 1.200 66 Y HN 0.594 nan 8.280 nan 0.000 0.464 67 Y N -1.055 119.294 120.300 0.083 0.000 2.625 67 Y HA 0.808 5.358 4.550 0.000 0.000 0.338 67 Y C -0.888 175.037 175.900 0.041 0.000 1.123 67 Y CA -1.444 56.663 58.100 0.013 0.000 1.046 67 Y CB 1.850 40.306 38.460 -0.007 0.000 1.299 67 Y HN 0.511 nan 8.280 nan 0.000 0.464 68 T N 0.547 115.212 114.554 0.186 0.000 3.047 68 T HA 0.217 4.567 4.350 -0.000 0.000 0.340 68 T C -1.867 172.898 174.700 0.108 0.000 1.421 68 T CA -0.681 61.482 62.100 0.106 0.000 1.090 68 T CB 1.545 70.386 68.868 -0.045 0.000 1.292 68 T HN 0.943 nan 8.240 nan 0.000 0.480 69 E N 3.049 123.247 120.200 -0.004 0.000 2.354 69 E HA 0.545 4.894 4.350 -0.000 0.000 0.269 69 E C -0.913 175.653 176.600 -0.057 0.000 1.036 69 E CA -0.434 55.715 56.400 -0.418 0.000 0.876 69 E CB 0.430 29.842 29.700 -0.479 0.000 1.009 69 E HN 0.456 nan 8.360 nan 0.000 0.416 70 F N 0.140 119.864 119.950 -0.377 0.000 2.686 70 F HA 0.523 5.050 4.527 -0.000 0.000 0.311 70 F C -1.507 174.158 175.800 -0.225 0.000 1.128 70 F CA -1.275 56.568 58.000 -0.263 0.000 0.946 70 F CB 1.477 40.264 39.000 -0.355 0.000 1.336 70 F HN 0.115 nan 8.300 nan 0.000 0.457 71 T N 3.784 118.106 114.554 -0.387 0.000 2.985 71 T HA 0.460 4.810 4.350 -0.000 0.000 0.315 71 T C -2.914 171.594 174.700 -0.319 0.000 1.001 71 T CA -0.948 60.890 62.100 -0.437 0.000 1.016 71 T CB 1.535 70.287 68.868 -0.193 0.000 0.993 71 T HN 0.541 nan 8.240 nan 0.000 0.454 72 P HA 0.388 nan 4.420 nan 0.000 0.274 72 P C -0.448 176.892 177.300 0.066 0.000 1.231 72 P CA -0.269 62.823 63.100 -0.013 0.000 0.790 72 P CB 0.910 32.648 31.700 0.063 0.000 0.951 73 T N -3.093 111.559 114.554 0.162 0.000 2.901 73 T HA 0.240 4.590 4.350 -0.000 0.000 0.293 73 T C 1.016 175.785 174.700 0.115 0.000 1.084 73 T CA -0.699 61.459 62.100 0.097 0.000 1.008 73 T CB 1.718 70.629 68.868 0.072 0.000 1.170 73 T HN 0.471 nan 8.240 nan 0.000 0.509 74 E N 0.549 120.792 120.200 0.072 0.000 2.273 74 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 74 E C 1.762 178.398 176.600 0.059 0.000 1.002 74 E CA 1.220 57.657 56.400 0.061 0.000 0.828 74 E CB -0.008 29.713 29.700 0.035 0.000 0.747 74 E HN 0.663 nan 8.360 nan 0.000 0.491 75 K N 0.323 120.757 120.400 0.057 0.000 2.186 75 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 75 K C -0.194 176.426 176.600 0.035 0.000 1.052 75 K CA 0.597 56.907 56.287 0.037 0.000 0.965 75 K CB 0.215 32.731 32.500 0.026 0.000 0.746 75 K HN 0.141 nan 8.250 nan 0.000 0.457 76 D N 1.722 122.161 120.400 0.065 0.000 2.382 76 D HA 0.035 4.675 4.640 -0.000 0.000 0.245 76 D C -0.603 175.719 176.300 0.035 0.000 1.120 76 D CA 0.423 54.425 54.000 0.003 0.000 0.890 76 D CB 1.407 42.239 40.800 0.053 0.000 1.201 76 D HN 0.139 nan 8.370 nan 0.000 0.433 77 E N 0.910 121.023 120.200 -0.145 0.000 2.224 77 E HA 0.307 4.657 4.350 -0.000 0.000 0.265 77 E C -1.227 175.252 176.600 -0.202 0.000 0.878 77 E CA -0.620 55.775 56.400 -0.010 0.000 0.759 77 E CB 1.127 30.826 29.700 -0.001 0.000 1.164 77 E HN 0.311 nan 8.360 nan 0.000 0.414 78 Y N 0.946 121.410 120.300 0.273 0.000 2.567 78 Y HA 0.808 5.358 4.550 -0.000 0.000 0.333 78 Y C 0.206 176.201 175.900 0.158 0.000 1.106 78 Y CA -0.573 57.638 58.100 0.184 0.000 1.157 78 Y CB 2.253 40.798 38.460 0.142 0.000 1.277 78 Y HN 0.575 nan 8.280 nan 0.000 0.490 79 A N 0.030 122.980 122.820 0.216 0.000 2.586 79 A HA 0.612 4.932 4.320 -0.000 0.000 0.290 79 A C -2.003 175.619 177.584 0.064 0.000 1.086 79 A CA -0.733 51.386 52.037 0.137 0.000 0.665 79 A CB 0.972 20.026 19.000 0.089 0.000 1.279 79 A HN 0.813 nan 8.150 nan 0.000 0.423 80 c N 1.144 119.768 118.600 0.040 0.000 2.345 80 c HA 0.826 5.395 4.570 -0.000 0.000 0.323 80 c C -0.098 173.971 174.090 -0.034 0.000 1.276 80 c CA -0.507 55.812 56.329 -0.016 0.000 1.543 80 c CB 0.483 42.984 42.510 -0.016 0.000 2.211 80 c HN 0.838 nan 8.230 nan 0.000 0.493 81 R N 5.151 125.609 120.500 -0.070 0.000 2.343 81 R HA 0.748 5.088 4.340 -0.000 0.000 0.320 81 R C -1.791 174.435 176.300 -0.124 0.000 0.956 81 R CA -0.223 55.834 56.100 -0.073 0.000 0.836 81 R CB 1.375 31.640 30.300 -0.057 0.000 1.151 81 R HN 0.648 nan 8.270 nan 0.000 0.450 82 V N 4.412 124.258 119.914 -0.113 0.000 2.656 82 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 82 V C -0.420 175.613 176.094 -0.102 0.000 1.051 82 V CA -0.923 61.285 62.300 -0.152 0.000 0.893 82 V CB 1.981 33.702 31.823 -0.171 0.000 0.999 82 V HN 0.857 nan 8.190 nan 0.000 0.426 83 N N 1.743 120.382 118.700 -0.103 0.000 2.225 83 N HA 0.544 5.283 4.740 -0.000 0.000 0.298 83 N C -1.750 173.762 175.510 0.002 0.000 1.076 83 N CA -0.521 52.501 53.050 -0.046 0.000 0.792 83 N CB 1.702 40.159 38.487 -0.050 0.000 1.498 83 N HN 0.922 nan 8.380 nan 0.000 0.474 84 H N 1.544 120.557 119.070 -0.095 0.000 3.042 84 H HA 0.095 4.650 4.556 -0.000 0.000 0.346 84 H C 0.650 175.958 175.328 -0.033 0.000 1.294 84 H CA -0.454 55.546 56.048 -0.080 0.000 1.141 84 H CB 1.660 31.362 29.762 -0.100 0.000 1.872 84 H HN 0.343 nan 8.280 nan 0.000 0.541 85 V N 0.888 120.592 119.914 -0.350 0.000 2.720 85 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 85 V C 1.820 177.923 176.094 0.014 0.000 1.082 85 V CA 2.220 64.427 62.300 -0.155 0.000 1.101 85 V CB -1.514 30.189 31.823 -0.200 0.000 0.693 85 V HN 0.776 nan 8.190 nan 0.000 0.479 86 T N -1.766 112.909 114.554 0.201 0.000 3.113 86 T HA 0.296 4.646 4.350 -0.000 0.000 0.256 86 T C 0.566 175.342 174.700 0.127 0.000 1.131 86 T CA 0.149 62.367 62.100 0.197 0.000 1.074 86 T CB -0.507 68.525 68.868 0.275 0.000 0.944 86 T HN 0.465 nan 8.240 nan 0.000 0.516 87 L N 2.042 123.332 121.223 0.112 0.000 2.343 87 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 87 L C 1.678 178.569 176.870 0.035 0.000 1.056 87 L CA -0.695 54.182 54.840 0.061 0.000 0.804 87 L CB 1.609 43.697 42.059 0.050 0.000 1.203 87 L HN 0.165 nan 8.230 nan 0.000 0.440 88 S N 0.893 116.607 115.700 0.024 0.000 2.461 88 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 88 S C 0.349 174.953 174.600 0.007 0.000 1.005 88 S CA 0.130 58.339 58.200 0.015 0.000 0.942 88 S CB -0.066 63.142 63.200 0.014 0.000 0.776 88 S HN 0.769 nan 8.310 nan 0.000 0.514 89 Q N -1.166 118.638 119.800 0.006 0.000 2.804 89 Q HA 0.520 4.860 4.340 -0.000 0.000 0.302 89 Q C -3.554 172.443 176.000 -0.005 0.000 0.885 89 Q CA -2.166 53.636 55.803 -0.002 0.000 0.759 89 Q CB 0.008 28.745 28.738 -0.002 0.000 1.465 89 Q HN -0.050 nan 8.270 nan 0.000 0.432 90 P HA 0.081 nan 4.420 nan 0.000 0.267 90 P C -1.256 176.034 177.300 -0.017 0.000 1.200 90 P CA -0.050 63.037 63.100 -0.022 0.000 0.772 90 P CB 0.491 32.173 31.700 -0.029 0.000 0.855 91 K N 2.617 123.003 120.400 -0.023 0.000 2.206 91 K HA 0.509 4.829 4.320 -0.000 0.000 0.264 91 K C -0.780 175.809 176.600 -0.017 0.000 0.967 91 K CA -0.598 55.681 56.287 -0.015 0.000 0.844 91 K CB 0.626 33.117 32.500 -0.015 0.000 1.099 91 K HN 0.405 nan 8.250 nan 0.000 0.441 92 I N 4.161 124.729 120.570 -0.003 0.000 2.389 92 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 92 I C -0.835 175.297 176.117 0.025 0.000 0.999 92 I CA -1.075 60.228 61.300 0.005 0.000 1.129 92 I CB 1.945 39.950 38.000 0.008 0.000 1.288 92 I HN 0.201 nan 8.210 nan 0.000 0.444 93 V N 6.918 126.855 119.914 0.038 0.000 2.378 93 V HA 0.309 4.429 4.120 -0.000 0.000 0.288 93 V C 0.166 176.324 176.094 0.106 0.000 1.016 93 V CA -0.962 61.378 62.300 0.067 0.000 0.840 93 V CB 1.440 33.305 31.823 0.071 0.000 0.994 93 V HN 0.622 nan 8.190 nan 0.000 0.431 94 K N 2.990 123.461 120.400 0.119 0.000 2.237 94 K HA 0.148 4.468 4.320 -0.000 0.000 0.270 94 K C -0.427 176.329 176.600 0.260 0.000 1.015 94 K CA -0.511 55.880 56.287 0.172 0.000 0.949 94 K CB 1.172 33.748 32.500 0.128 0.000 0.976 94 K HN 0.665 nan 8.250 nan 0.000 0.472 95 W N 4.385 125.752 121.300 0.111 0.000 2.368 95 W HA -0.005 4.655 4.660 -0.000 0.000 0.316 95 W C -0.286 176.308 176.519 0.125 0.000 1.375 95 W CA -0.300 57.121 57.345 0.126 0.000 1.261 95 W CB 0.168 29.722 29.460 0.156 0.000 1.298 95 W HN 0.434 nan 8.180 nan 0.000 0.539 96 D N 6.047 126.431 120.400 -0.027 0.000 2.396 96 D HA 0.146 4.786 4.640 -0.000 0.000 0.225 96 D C 1.172 177.117 176.300 -0.592 0.000 1.121 96 D CA -0.164 53.703 54.000 -0.223 0.000 0.853 96 D CB 0.817 41.592 40.800 -0.043 0.000 1.043 96 D HN 0.574 nan 8.370 nan 0.000 0.500 97 R N 2.252 122.193 120.500 -0.932 0.000 2.200 97 R HA -0.096 4.243 4.340 -0.000 0.000 0.234 97 R C 0.547 176.643 176.300 -0.340 0.000 1.127 97 R CA 1.005 56.475 56.100 -1.051 0.000 0.989 97 R CB 0.306 30.061 30.300 -0.908 0.000 0.869 97 R HN 0.489 nan 8.270 nan 0.000 0.459 98 D N -0.600 119.680 120.400 -0.199 0.000 2.354 98 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 98 D C 0.818 177.117 176.300 -0.001 0.000 1.015 98 D CA 0.520 54.481 54.000 -0.065 0.000 0.867 98 D CB 0.293 41.059 40.800 -0.057 0.000 0.933 98 D HN 0.027 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.607 119.600 0.012 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.337 55.300 0.061 0.000 0.988 99 M CB 0.000 32.637 32.600 0.062 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411