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 1lt4_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.302 nan 4.420 nan 0.000 0.271 2 P C -0.297 177.008 177.300 0.007 0.000 1.233 2 P CA 0.145 63.251 63.100 0.009 0.000 0.789 2 P CB 0.594 32.304 31.700 0.018 0.000 0.951 3 Q N -0.975 118.826 119.800 0.003 0.000 2.214 3 Q HA 0.125 4.464 4.340 -0.001 0.000 0.229 3 Q C 0.288 176.287 176.000 -0.002 0.000 0.835 3 Q CA 0.239 56.042 55.803 0.001 0.000 0.953 3 Q CB 0.819 29.556 28.738 -0.001 0.000 1.131 3 Q HN 0.734 nan 8.270 nan 0.000 0.501 4 T N -3.681 110.871 114.554 -0.003 0.000 2.841 4 T HA 0.387 4.737 4.350 -0.001 0.000 0.296 4 T C 0.556 175.251 174.700 -0.010 0.000 1.166 4 T CA -0.800 61.295 62.100 -0.008 0.000 1.007 4 T CB 1.052 69.914 68.868 -0.011 0.000 1.253 4 T HN 0.058 nan 8.240 nan 0.000 0.511 5 I N 0.448 121.008 120.570 -0.018 0.000 2.394 5 I HA -0.105 4.064 4.170 -0.001 0.000 0.251 5 I C 2.146 178.247 176.117 -0.028 0.000 1.136 5 I CA 1.457 62.740 61.300 -0.027 0.000 1.425 5 I CB -0.212 37.763 38.000 -0.041 0.000 1.079 5 I HN 0.849 nan 8.210 nan 0.000 0.425 6 T N 0.307 114.845 114.554 -0.026 0.000 2.708 6 T HA -0.252 4.097 4.350 -0.001 0.000 0.266 6 T C 1.712 176.403 174.700 -0.015 0.000 1.037 6 T CA 1.851 63.935 62.100 -0.026 0.000 1.146 6 T CB -0.238 68.614 68.868 -0.026 0.000 0.865 6 T HN 0.498 nan 8.240 nan 0.000 0.435 7 E N 0.624 120.818 120.200 -0.010 0.000 2.077 7 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 7 E C 2.228 178.832 176.600 0.007 0.000 0.989 7 E CA 0.793 57.190 56.400 -0.005 0.000 0.800 7 E CB -0.225 29.472 29.700 -0.005 0.000 0.746 7 E HN 0.443 nan 8.360 nan 0.000 0.452 8 L N 0.278 121.513 121.223 0.019 0.000 2.056 8 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 8 L C 2.608 179.542 176.870 0.107 0.000 1.078 8 L CA 1.323 56.200 54.840 0.061 0.000 0.749 8 L CB -0.365 41.726 42.059 0.053 0.000 0.901 8 L HN 0.383 nan 8.230 nan 0.000 0.433 9 c N -0.464 118.162 118.600 0.043 0.000 2.413 9 c HA -0.166 4.403 4.570 -0.001 0.000 0.277 9 c C 3.013 177.150 174.090 0.077 0.000 1.265 9 c CA 1.510 57.857 56.329 0.030 0.000 1.752 9 c CB -0.838 41.644 42.510 -0.047 0.000 1.998 9 c HN 0.650 nan 8.230 nan 0.000 0.489 10 S N 0.253 115.973 115.700 0.033 0.000 2.469 10 S HA -0.129 4.340 4.470 -0.001 0.000 0.238 10 S C 1.408 176.000 174.600 -0.014 0.000 0.998 10 S CA 1.088 59.295 58.200 0.011 0.000 0.957 10 S CB -0.423 62.772 63.200 -0.008 0.000 0.764 10 S HN 0.745 nan 8.310 nan 0.000 0.514 11 E N -0.521 119.646 120.200 -0.055 0.000 2.481 11 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 11 E C -0.611 175.734 176.600 -0.425 0.000 1.047 11 E CA 0.377 56.623 56.400 -0.257 0.000 0.867 11 E CB 0.160 29.619 29.700 -0.400 0.000 0.858 11 E HN 0.537 nan 8.360 nan 0.000 0.513 12 Y N 0.375 120.692 120.300 0.029 0.000 2.509 12 Y HA 0.372 4.922 4.550 -0.001 0.000 0.341 12 Y C 0.509 176.462 175.900 0.090 0.000 1.038 12 Y CA -1.177 56.975 58.100 0.087 0.000 1.089 12 Y CB 1.100 39.633 38.460 0.121 0.000 1.241 12 Y HN -0.272 nan 8.280 nan 0.000 0.468 13 R N 1.224 121.894 120.500 0.283 0.000 2.528 13 R HA 0.270 4.610 4.340 -0.001 0.000 0.271 13 R C -0.150 176.317 176.300 0.279 0.000 1.056 13 R CA -0.563 55.660 56.100 0.204 0.000 1.117 13 R CB 0.277 30.670 30.300 0.155 0.000 1.085 13 R HN 0.796 nan 8.270 nan 0.000 0.530 14 N N -0.957 117.867 118.700 0.206 0.000 2.782 14 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 14 N C -0.507 175.146 175.510 0.239 0.000 1.101 14 N CA 1.729 54.919 53.050 0.235 0.000 0.764 14 N CB -1.517 37.145 38.487 0.291 0.000 1.122 14 N HN 0.868 nan 8.380 nan 0.000 0.561 15 T N -2.554 112.076 114.554 0.126 0.000 2.948 15 T HA 0.684 5.034 4.350 -0.001 0.000 0.285 15 T C -0.142 174.566 174.700 0.013 0.000 1.019 15 T CA -0.634 61.462 62.100 -0.007 0.000 1.013 15 T CB 3.246 72.022 68.868 -0.154 0.000 1.117 15 T HN 0.255 nan 8.240 nan 0.000 0.533 16 Q N 0.116 119.910 119.800 -0.010 0.000 2.527 16 Q HA 0.440 4.780 4.340 -0.001 0.000 0.280 16 Q C -2.052 173.932 176.000 -0.026 0.000 0.977 16 Q CA -0.898 54.893 55.803 -0.021 0.000 0.837 16 Q CB 1.996 30.735 28.738 0.001 0.000 1.454 16 Q HN 0.684 nan 8.270 nan 0.000 0.387 17 I N 2.955 123.475 120.570 -0.083 0.000 2.392 17 I HA 0.363 4.533 4.170 -0.001 0.000 0.295 17 I C -0.949 175.095 176.117 -0.121 0.000 0.985 17 I CA -0.414 60.848 61.300 -0.062 0.000 1.221 17 I CB 0.932 38.890 38.000 -0.070 0.000 1.366 17 I HN 0.652 nan 8.210 nan 0.000 0.467 18 Y N 3.028 123.266 120.300 -0.103 0.000 2.364 18 Y HA 0.300 4.850 4.550 -0.001 0.000 0.340 18 Y C 0.489 176.320 175.900 -0.115 0.000 0.975 18 Y CA -0.514 57.536 58.100 -0.083 0.000 1.089 18 Y CB 2.024 40.434 38.460 -0.083 0.000 1.192 18 Y HN 0.382 nan 8.280 nan 0.000 0.454 19 T N 5.432 120.006 114.554 0.033 0.000 2.738 19 T HA 0.281 4.630 4.350 -0.001 0.000 0.298 19 T C 0.974 175.653 174.700 -0.035 0.000 0.962 19 T CA -0.276 61.812 62.100 -0.018 0.000 0.972 19 T CB 0.401 69.252 68.868 -0.028 0.000 0.928 19 T HN 0.471 nan 8.240 nan 0.000 0.474 20 I N 2.326 122.829 120.570 -0.111 0.000 2.512 20 I HA 0.095 4.265 4.170 -0.001 0.000 0.247 20 I C 1.607 177.641 176.117 -0.138 0.000 1.094 20 I CA 0.610 61.773 61.300 -0.228 0.000 1.427 20 I CB -0.848 36.832 38.000 -0.533 0.000 1.149 20 I HN 0.803 nan 8.210 nan 0.000 0.438 21 N N 2.478 121.126 118.700 -0.088 0.000 2.705 21 N HA -0.221 4.518 4.740 -0.001 0.000 0.255 21 N C -0.653 174.854 175.510 -0.005 0.000 1.008 21 N CA 0.646 53.676 53.050 -0.032 0.000 0.742 21 N CB -0.426 38.048 38.487 -0.022 0.000 0.906 21 N HN 0.480 nan 8.380 nan 0.000 0.541 22 D N -0.354 120.056 120.400 0.018 0.000 2.671 22 D HA 0.256 4.896 4.640 -0.001 0.000 0.273 22 D C -1.062 175.367 176.300 0.216 0.000 1.264 22 D CA -0.579 53.481 54.000 0.101 0.000 0.788 22 D CB 1.041 41.910 40.800 0.115 0.000 1.324 22 D HN 0.303 nan 8.370 nan 0.000 0.424 23 K N 0.900 121.432 120.400 0.220 0.000 2.090 23 K HA 0.548 4.867 4.320 -0.001 0.000 0.250 23 K C 0.057 176.840 176.600 0.304 0.000 1.004 23 K CA -0.704 55.718 56.287 0.224 0.000 0.919 23 K CB 0.939 33.500 32.500 0.101 0.000 1.045 23 K HN 0.384 nan 8.250 nan 0.000 0.471 24 I N 2.514 123.195 120.570 0.186 0.000 2.588 24 I HA -0.095 4.074 4.170 -0.001 0.000 0.283 24 I C 1.186 177.361 176.117 0.097 0.000 1.119 24 I CA -0.363 60.914 61.300 -0.038 0.000 1.419 24 I CB 0.658 38.695 38.000 0.061 0.000 1.394 24 I HN 0.649 nan 8.210 nan 0.000 0.562 25 L N 5.777 126.980 121.223 -0.034 0.000 2.084 25 L HA 0.071 4.410 4.340 -0.001 0.000 0.202 25 L C 0.970 177.908 176.870 0.114 0.000 1.074 25 L CA 1.385 56.268 54.840 0.071 0.000 0.757 25 L CB -0.041 42.034 42.059 0.025 0.000 0.918 25 L HN 0.791 nan 8.230 nan 0.000 0.444 26 S N -2.219 113.446 115.700 -0.058 0.000 2.569 26 S HA 0.492 4.962 4.470 -0.001 0.000 0.280 26 S C -1.233 173.170 174.600 -0.328 0.000 1.111 26 S CA -0.597 57.500 58.200 -0.172 0.000 0.887 26 S CB 1.567 64.695 63.200 -0.119 0.000 1.095 26 S HN 0.169 nan 8.310 nan 0.000 0.476 27 Y N 0.880 120.783 120.300 -0.663 0.000 2.373 27 Y HA 0.634 5.183 4.550 -0.001 0.000 0.336 27 Y C -1.100 174.597 175.900 -0.337 0.000 0.979 27 Y CA -0.200 57.558 58.100 -0.570 0.000 1.080 27 Y CB 2.116 40.028 38.460 -0.913 0.000 1.190 27 Y HN 0.850 nan 8.280 nan 0.000 0.446 28 T N 6.434 120.543 114.554 -0.741 0.000 2.841 28 T HA 0.313 4.662 4.350 -0.001 0.000 0.285 28 T C -1.409 172.874 174.700 -0.695 0.000 0.991 28 T CA -0.744 61.030 62.100 -0.544 0.000 0.966 28 T CB 1.352 70.037 68.868 -0.305 0.000 0.962 28 T HN 0.697 nan 8.240 nan 0.000 0.438 29 E N 1.774 121.678 120.200 -0.493 0.000 2.248 29 E HA 0.604 4.954 4.350 -0.001 0.000 0.267 29 E C -1.325 175.177 176.600 -0.163 0.000 0.877 29 E CA -0.621 55.576 56.400 -0.338 0.000 0.759 29 E CB 1.542 31.121 29.700 -0.202 0.000 1.182 29 E HN 0.547 nan 8.360 nan 0.000 0.418 30 S N 3.958 119.589 115.700 -0.116 0.000 2.547 30 S HA 0.359 4.828 4.470 -0.001 0.000 0.281 30 S C -0.029 174.544 174.600 -0.046 0.000 1.118 30 S CA -0.666 57.489 58.200 -0.074 0.000 0.947 30 S CB 0.964 64.118 63.200 -0.076 0.000 1.053 30 S HN 0.662 nan 8.310 nan 0.000 0.482 31 M N 3.393 122.975 119.600 -0.031 0.000 2.405 31 M HA 0.601 5.080 4.480 -0.001 0.000 0.292 31 M C 0.402 176.691 176.300 -0.018 0.000 1.111 31 M CA -0.587 54.701 55.300 -0.020 0.000 0.979 31 M CB 0.319 32.912 32.600 -0.011 0.000 1.426 31 M HN 0.496 nan 8.290 nan 0.000 0.509 32 A N 1.643 124.450 122.820 -0.023 0.000 2.462 32 A HA 0.589 4.908 4.320 -0.001 0.000 0.243 32 A C 0.870 178.444 177.584 -0.017 0.000 1.076 32 A CA 0.023 52.049 52.037 -0.020 0.000 0.773 32 A CB -0.212 18.774 19.000 -0.023 0.000 1.010 32 A HN 0.622 nan 8.150 nan 0.000 0.493 33 G N 0.860 109.652 108.800 -0.013 0.000 2.225 33 G HA2 0.323 4.282 3.960 -0.001 0.000 0.245 33 G HA3 0.323 4.282 3.960 -0.001 0.000 0.245 33 G C 0.541 175.435 174.900 -0.011 0.000 1.249 33 G CA 0.515 45.609 45.100 -0.011 0.000 0.919 33 G HN 1.041 nan 8.290 nan 0.000 0.486 34 K N 0.189 120.584 120.400 -0.009 0.000 3.500 34 K HA -0.154 4.166 4.320 -0.001 0.000 0.313 34 K C 0.912 177.505 176.600 -0.011 0.000 1.338 34 K CA 1.249 57.531 56.287 -0.009 0.000 0.963 34 K CB -0.561 31.934 32.500 -0.009 0.000 1.267 34 K HN 0.436 nan 8.250 nan 0.000 0.448 35 R N 0.908 121.399 120.500 -0.015 0.000 2.698 35 R HA 0.109 4.449 4.340 -0.001 0.000 0.422 35 R C -1.041 175.243 176.300 -0.026 0.000 1.073 35 R CA -0.165 55.922 56.100 -0.021 0.000 1.054 35 R CB 0.562 30.846 30.300 -0.027 0.000 1.373 35 R HN 0.180 nan 8.270 nan 0.000 0.593 36 E N 2.407 122.595 120.200 -0.019 0.000 1.791 36 E HA 0.166 4.516 4.350 -0.001 0.000 0.263 36 E C 0.658 177.244 176.600 -0.023 0.000 1.213 36 E CA 0.179 56.567 56.400 -0.021 0.000 0.991 36 E CB 0.264 29.956 29.700 -0.013 0.000 1.068 36 E HN 0.274 nan 8.360 nan 0.000 0.417 37 M N -1.195 118.382 119.600 -0.039 0.000 2.924 37 M HA 0.665 5.144 4.480 -0.001 0.000 0.271 37 M C -1.404 174.847 176.300 -0.082 0.000 1.280 37 M CA -1.190 54.085 55.300 -0.041 0.000 0.813 37 M CB 1.490 34.072 32.600 -0.030 0.000 1.658 37 M HN -0.028 nan 8.290 nan 0.000 0.467 38 V N 1.470 121.334 119.914 -0.084 0.000 2.735 38 V HA 0.675 4.794 4.120 -0.001 0.000 0.310 38 V C -0.939 175.073 176.094 -0.136 0.000 1.061 38 V CA -0.545 61.655 62.300 -0.167 0.000 0.913 38 V CB 2.277 34.035 31.823 -0.108 0.000 1.005 38 V HN 0.727 nan 8.190 nan 0.000 0.428 39 I N 5.576 126.015 120.570 -0.217 0.000 2.533 39 I HA 0.597 4.766 4.170 -0.001 0.000 0.290 39 I C -0.641 175.371 176.117 -0.175 0.000 1.056 39 I CA -0.565 60.649 61.300 -0.142 0.000 1.057 39 I CB 1.945 39.859 38.000 -0.143 0.000 1.240 39 I HN 0.582 nan 8.210 nan 0.000 0.423 40 I N 2.376 122.891 120.570 -0.092 0.000 2.785 40 I HA 0.850 5.019 4.170 -0.001 0.000 0.302 40 I C -0.396 175.605 176.117 -0.193 0.000 1.069 40 I CA -0.360 60.850 61.300 -0.149 0.000 1.045 40 I CB 2.425 40.359 38.000 -0.110 0.000 1.236 40 I HN 0.598 nan 8.210 nan 0.000 0.429 41 T N 0.599 114.965 114.554 -0.315 0.000 2.901 41 T HA 0.728 5.078 4.350 -0.001 0.000 0.293 41 T C -1.020 173.403 174.700 -0.463 0.000 1.084 41 T CA -0.544 61.396 62.100 -0.266 0.000 1.008 41 T CB 1.797 70.583 68.868 -0.137 0.000 1.170 41 T HN 0.484 nan 8.240 nan 0.000 0.509 42 F N 0.576 120.551 119.950 0.042 0.000 2.579 42 F HA 0.515 5.041 4.527 -0.001 0.000 0.324 42 F C 1.653 177.479 175.800 0.043 0.000 1.058 42 F CA -1.390 56.651 58.000 0.069 0.000 0.944 42 F CB 2.251 41.310 39.000 0.098 0.000 1.245 42 F HN 0.821 nan 8.300 nan 0.000 0.477 43 K N -1.099 119.442 120.400 0.234 0.000 2.360 43 K HA -0.111 4.208 4.320 -0.001 0.000 0.201 43 K C 1.281 177.954 176.600 0.122 0.000 1.046 43 K CA 1.741 58.111 56.287 0.137 0.000 0.945 43 K CB -0.351 32.217 32.500 0.113 0.000 0.750 43 K HN 0.596 nan 8.250 nan 0.000 0.464 44 S N -0.399 115.396 115.700 0.158 0.000 2.481 44 S HA 0.125 4.594 4.470 -0.001 0.000 0.231 44 S C 1.604 176.256 174.600 0.087 0.000 0.996 44 S CA 0.435 58.701 58.200 0.110 0.000 0.942 44 S CB -0.118 63.146 63.200 0.107 0.000 0.768 44 S HN 0.681 nan 8.310 nan 0.000 0.520 45 G N 0.854 109.709 108.800 0.091 0.000 2.253 45 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.209 45 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.209 45 G C -0.201 174.695 174.900 -0.007 0.000 0.997 45 G CA -0.139 44.982 45.100 0.036 0.000 0.640 45 G HN 0.555 nan 8.290 nan 0.000 0.496 46 E N 1.238 121.447 120.200 0.015 0.000 2.413 46 E HA 0.413 4.762 4.350 -0.001 0.000 0.263 46 E C -0.432 176.013 176.600 -0.259 0.000 1.015 46 E CA 0.772 57.066 56.400 -0.176 0.000 0.916 46 E CB 0.786 30.433 29.700 -0.088 0.000 0.947 46 E HN 0.207 nan 8.360 nan 0.000 0.440 47 T N 2.834 117.022 114.554 -0.610 0.000 2.921 47 T HA 0.543 4.892 4.350 -0.001 0.000 0.297 47 T C -0.917 173.340 174.700 -0.738 0.000 1.013 47 T CA -0.557 61.270 62.100 -0.454 0.000 0.990 47 T CB 0.351 69.066 68.868 -0.256 0.000 1.023 47 T HN 0.232 nan 8.240 nan 0.000 0.447 48 F N 1.640 121.588 119.950 -0.004 0.000 2.603 48 F HA 0.654 5.181 4.527 -0.001 0.000 0.317 48 F C 0.099 175.895 175.800 -0.006 0.000 1.066 48 F CA -1.065 56.936 58.000 0.001 0.000 0.941 48 F CB 2.059 41.077 39.000 0.031 0.000 1.291 48 F HN 0.502 nan 8.300 nan 0.000 0.472 49 Q N -0.158 119.773 119.800 0.219 0.000 2.451 49 Q HA 0.840 5.180 4.340 -0.001 0.000 0.281 49 Q C -2.095 173.983 176.000 0.130 0.000 1.099 49 Q CA -1.161 54.711 55.803 0.115 0.000 0.806 49 Q CB 2.550 31.329 28.738 0.068 0.000 1.419 49 Q HN 0.404 nan 8.270 nan 0.000 0.427 50 V N 1.825 121.788 119.914 0.082 0.000 2.370 50 V HA 0.237 4.356 4.120 -0.001 0.000 0.283 50 V C -0.190 175.944 176.094 0.067 0.000 1.023 50 V CA -0.570 61.781 62.300 0.085 0.000 0.857 50 V CB 1.133 32.989 31.823 0.055 0.000 0.985 50 V HN 0.764 nan 8.190 nan 0.000 0.443 51 E N 2.511 122.770 120.200 0.098 0.000 2.404 51 E HA 0.230 4.580 4.350 -0.001 0.000 0.261 51 E C -0.449 176.193 176.600 0.070 0.000 1.074 51 E CA -0.417 56.038 56.400 0.092 0.000 0.917 51 E CB 1.236 31.021 29.700 0.142 0.000 0.965 51 E HN 0.458 nan 8.360 nan 0.000 0.433 52 V N 4.037 123.987 119.914 0.059 0.000 2.655 52 V HA 0.037 4.156 4.120 -0.001 0.000 0.300 52 V C -2.013 174.139 176.094 0.097 0.000 1.044 52 V CA -1.193 61.132 62.300 0.042 0.000 1.095 52 V CB 0.384 32.222 31.823 0.025 0.000 0.952 52 V HN 0.598 nan 8.190 nan 0.000 0.485 53 P HA 0.360 nan 4.420 nan 0.000 0.268 53 P C 0.230 177.642 177.300 0.187 0.000 1.205 53 P CA 0.544 63.705 63.100 0.100 0.000 0.771 53 P CB 0.725 32.416 31.700 -0.015 0.000 0.858 54 G N 0.184 109.186 108.800 0.337 0.000 2.731 54 G HA2 0.251 4.211 3.960 -0.001 0.000 0.309 54 G HA3 0.251 4.211 3.960 -0.001 0.000 0.309 54 G C 0.557 175.471 174.900 0.023 0.000 1.273 54 G CA -0.360 44.794 45.100 0.090 0.000 0.798 54 G HN 0.220 nan 8.290 nan 0.000 0.509 55 S N 0.514 116.182 115.700 -0.052 0.000 2.447 55 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 55 S C 2.232 176.753 174.600 -0.131 0.000 1.006 55 S CA 1.646 59.807 58.200 -0.066 0.000 0.957 55 S CB -0.092 63.073 63.200 -0.058 0.000 0.773 55 S HN 0.670 nan 8.310 nan 0.000 0.507 56 Q N 1.360 120.997 119.800 -0.272 0.000 2.488 56 Q HA -0.038 4.302 4.340 -0.001 0.000 0.211 56 Q C -0.535 175.210 176.000 -0.425 0.000 0.967 56 Q CA 0.906 56.481 55.803 -0.380 0.000 0.926 56 Q CB -0.529 27.898 28.738 -0.517 0.000 0.992 56 Q HN 0.630 nan 8.270 nan 0.000 0.506 57 H N 1.229 120.249 119.070 -0.084 0.000 2.467 57 H HA 0.458 5.013 4.556 -0.001 0.000 0.326 57 H C 0.240 175.552 175.328 -0.026 0.000 1.094 57 H CA -0.904 55.109 56.048 -0.060 0.000 1.253 57 H CB 1.407 31.139 29.762 -0.050 0.000 1.439 57 H HN 0.235 nan 8.280 nan 0.000 0.479 58 I N -0.862 119.782 120.570 0.123 0.000 2.886 58 I HA 0.173 4.342 4.170 -0.001 0.000 0.299 58 I C 0.447 176.608 176.117 0.074 0.000 1.044 58 I CA -0.664 60.683 61.300 0.078 0.000 1.310 58 I CB 1.015 39.058 38.000 0.072 0.000 1.441 58 I HN 0.485 nan 8.210 nan 0.000 0.578 59 D N 1.802 122.232 120.400 0.050 0.000 2.158 59 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 59 D C 2.318 178.636 176.300 0.031 0.000 0.995 59 D CA 2.096 56.117 54.000 0.036 0.000 0.846 59 D CB -0.088 40.728 40.800 0.027 0.000 0.941 59 D HN 0.799 nan 8.370 nan 0.000 0.456 60 S N -0.091 115.633 115.700 0.039 0.000 2.447 60 S HA -0.148 4.322 4.470 -0.001 0.000 0.233 60 S C 1.764 176.384 174.600 0.033 0.000 1.006 60 S CA 0.672 58.894 58.200 0.036 0.000 0.957 60 S CB -0.277 62.950 63.200 0.045 0.000 0.773 60 S HN 0.309 nan 8.310 nan 0.000 0.507 61 Q N 0.635 120.458 119.800 0.038 0.000 2.389 61 Q HA 0.124 4.463 4.340 -0.001 0.000 0.204 61 Q C 1.894 177.865 176.000 -0.049 0.000 0.944 61 Q CA 0.591 56.404 55.803 0.016 0.000 0.908 61 Q CB -0.074 28.695 28.738 0.052 0.000 1.002 61 Q HN 0.536 nan 8.270 nan 0.000 0.493 62 K N 1.331 121.706 120.400 -0.041 0.000 2.032 62 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 62 K C 1.967 178.540 176.600 -0.045 0.000 1.048 62 K CA 1.749 57.999 56.287 -0.062 0.000 0.927 62 K CB 0.008 32.490 32.500 -0.029 0.000 0.712 62 K HN 0.157 nan 8.250 nan 0.000 0.441 63 K N 0.020 120.408 120.400 -0.019 0.000 2.147 63 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 63 K C 2.108 178.702 176.600 -0.011 0.000 1.049 63 K CA 1.470 57.750 56.287 -0.011 0.000 0.936 63 K CB -0.202 32.298 32.500 -0.000 0.000 0.722 63 K HN 0.074 nan 8.250 nan 0.000 0.446 64 A N 1.720 124.533 122.820 -0.011 0.000 1.968 64 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 64 A C 2.143 179.718 177.584 -0.016 0.000 1.169 64 A CA 0.860 52.894 52.037 -0.004 0.000 0.638 64 A CB -0.500 18.505 19.000 0.010 0.000 0.812 64 A HN 0.295 nan 8.150 nan 0.000 0.446 65 I N -0.175 120.364 120.570 -0.051 0.000 2.226 65 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 65 I C 2.383 178.483 176.117 -0.029 0.000 1.100 65 I CA 1.215 62.475 61.300 -0.066 0.000 1.374 65 I CB -0.259 37.645 38.000 -0.161 0.000 1.057 65 I HN 0.296 nan 8.210 nan 0.000 0.413 66 E N 0.503 120.688 120.200 -0.025 0.000 2.077 66 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 66 E C 2.134 178.738 176.600 0.007 0.000 0.989 66 E CA 1.031 57.427 56.400 -0.006 0.000 0.800 66 E CB -0.435 29.261 29.700 -0.007 0.000 0.746 66 E HN 0.453 nan 8.360 nan 0.000 0.452 67 R N 0.290 120.793 120.500 0.005 0.000 2.081 67 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 67 R C 2.336 178.647 176.300 0.019 0.000 1.131 67 R CA 1.692 57.799 56.100 0.011 0.000 0.960 67 R CB -0.214 30.091 30.300 0.009 0.000 0.856 67 R HN 0.061 nan 8.270 nan 0.000 0.436 68 M N 1.249 120.861 119.600 0.020 0.000 2.108 68 M HA -0.138 4.342 4.480 -0.001 0.000 0.261 68 M C 1.652 177.982 176.300 0.050 0.000 1.066 68 M CA 1.844 57.163 55.300 0.031 0.000 1.107 68 M CB -0.048 32.570 32.600 0.031 0.000 1.356 68 M HN 0.036 nan 8.290 nan 0.000 0.406 69 K N -0.315 120.116 120.400 0.051 0.000 2.097 69 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 69 K C 1.597 178.250 176.600 0.089 0.000 1.050 69 K CA 1.443 57.781 56.287 0.084 0.000 0.938 69 K CB -0.288 32.253 32.500 0.069 0.000 0.718 69 K HN 0.369 nan 8.250 nan 0.000 0.442 70 D N 0.090 120.521 120.400 0.052 0.000 2.097 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.195 70 D C 1.844 178.159 176.300 0.026 0.000 0.989 70 D CA 1.351 55.371 54.000 0.034 0.000 0.827 70 D CB -0.425 40.387 40.800 0.020 0.000 0.966 70 D HN 0.096 nan 8.370 nan 0.000 0.456 71 T N 0.974 115.546 114.554 0.031 0.000 2.746 71 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 71 T C 2.189 176.912 174.700 0.039 0.000 1.039 71 T CA 0.622 62.739 62.100 0.028 0.000 1.142 71 T CB -0.281 68.604 68.868 0.028 0.000 0.866 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.379 121.643 121.223 0.069 0.000 2.093 72 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 72 L C 2.841 179.739 176.870 0.046 0.000 1.085 72 L CA 1.203 56.106 54.840 0.104 0.000 0.755 72 L CB -0.468 41.693 42.059 0.170 0.000 0.904 72 L HN 0.161 nan 8.230 nan 0.000 0.435 73 R N 0.756 121.232 120.500 -0.040 0.000 2.070 73 R HA -0.187 4.152 4.340 -0.001 0.000 0.233 73 R C 2.374 178.576 176.300 -0.164 0.000 1.137 73 R CA 1.684 57.589 56.100 -0.324 0.000 0.945 73 R CB -0.291 29.855 30.300 -0.256 0.000 0.845 73 R HN 0.297 nan 8.270 nan 0.000 0.430 74 I N 0.566 121.092 120.570 -0.074 0.000 2.394 74 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 74 I C 1.385 177.476 176.117 -0.042 0.000 1.136 74 I CA 1.441 62.708 61.300 -0.055 0.000 1.425 74 I CB 0.023 38.003 38.000 -0.034 0.000 1.079 74 I HN 0.273 nan 8.210 nan 0.000 0.425 75 T N -0.042 114.506 114.554 -0.009 0.000 2.821 75 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 75 T C 1.570 176.274 174.700 0.008 0.000 1.046 75 T CA 1.669 63.777 62.100 0.013 0.000 1.139 75 T CB -0.407 68.493 68.868 0.052 0.000 0.871 75 T HN 0.503 nan 8.240 nan 0.000 0.454 76 Y N 1.859 122.104 120.300 -0.091 0.000 2.163 76 Y HA 0.013 4.562 4.550 -0.001 0.000 0.288 76 Y C 1.924 177.762 175.900 -0.102 0.000 1.136 76 Y CA 1.030 59.069 58.100 -0.102 0.000 1.147 76 Y CB -0.585 37.773 38.460 -0.171 0.000 0.987 76 Y HN 0.095 nan 8.280 nan 0.000 0.509 77 L N -0.125 120.928 121.223 -0.283 0.000 2.131 77 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 77 L C 2.279 178.995 176.870 -0.257 0.000 1.092 77 L CA 1.927 56.579 54.840 -0.315 0.000 0.759 77 L CB -0.958 41.019 42.059 -0.137 0.000 0.903 77 L HN 0.398 nan 8.230 nan 0.000 0.435 78 T N -4.334 110.115 114.554 -0.175 0.000 3.129 78 T HA 0.058 4.407 4.350 -0.001 0.000 0.251 78 T C 0.629 175.257 174.700 -0.121 0.000 1.117 78 T CA -0.106 61.921 62.100 -0.122 0.000 1.034 78 T CB -0.113 68.713 68.868 -0.071 0.000 0.968 78 T HN 0.390 nan 8.240 nan 0.000 0.526 79 E N 0.844 120.943 120.200 -0.169 0.000 2.476 79 E HA -0.142 4.208 4.350 -0.001 0.000 0.251 79 E C -0.813 175.761 176.600 -0.044 0.000 1.130 79 E CA 0.387 56.714 56.400 -0.122 0.000 0.736 79 E CB -2.277 27.354 29.700 -0.117 0.000 1.298 79 E HN 0.521 nan 8.360 nan 0.000 0.400 80 T N 1.100 115.639 114.554 -0.025 0.000 2.832 80 T HA 0.218 4.567 4.350 -0.001 0.000 0.296 80 T C 0.348 175.073 174.700 0.042 0.000 0.968 80 T CA -0.464 61.639 62.100 0.005 0.000 1.107 80 T CB 0.822 69.692 68.868 0.004 0.000 0.916 80 T HN -0.030 nan 8.240 nan 0.000 0.517 81 K N 2.941 123.366 120.400 0.041 0.000 2.368 81 K HA 0.307 4.627 4.320 -0.001 0.000 0.282 81 K C -0.046 176.591 176.600 0.062 0.000 1.035 81 K CA 0.001 56.325 56.287 0.061 0.000 0.973 81 K CB 0.158 32.681 32.500 0.039 0.000 0.957 81 K HN 0.494 nan 8.250 nan 0.000 0.474 82 I N 2.432 123.057 120.570 0.092 0.000 2.353 82 I HA 0.044 4.213 4.170 -0.001 0.000 0.293 82 I C 0.995 177.113 176.117 0.002 0.000 0.992 82 I CA -0.225 61.113 61.300 0.063 0.000 1.268 82 I CB 1.640 39.713 38.000 0.122 0.000 1.387 82 I HN 0.685 nan 8.210 nan 0.000 0.478 83 D N 5.234 125.626 120.400 -0.013 0.000 2.165 83 D HA 0.064 4.704 4.640 -0.001 0.000 0.213 83 D C 0.225 176.493 176.300 -0.053 0.000 0.983 83 D CA 1.559 55.541 54.000 -0.029 0.000 0.881 83 D CB 0.506 41.293 40.800 -0.021 0.000 1.028 83 D HN 0.393 nan 8.370 nan 0.000 0.457 84 K N -0.715 119.652 120.400 -0.056 0.000 2.444 84 K HA 0.636 4.955 4.320 -0.001 0.000 0.252 84 K C -1.123 175.418 176.600 -0.098 0.000 0.993 84 K CA -0.788 55.457 56.287 -0.070 0.000 0.847 84 K CB 2.596 35.064 32.500 -0.054 0.000 1.340 84 K HN 0.007 nan 8.250 nan 0.000 0.446 85 L N 1.043 122.190 121.223 -0.125 0.000 2.436 85 L HA 0.433 4.773 4.340 -0.001 0.000 0.268 85 L C -1.069 175.706 176.870 -0.157 0.000 0.974 85 L CA -1.010 53.710 54.840 -0.200 0.000 0.826 85 L CB 2.044 43.850 42.059 -0.422 0.000 1.291 85 L HN 0.691 nan 8.230 nan 0.000 0.406 86 c N 5.027 123.516 118.600 -0.186 0.000 2.273 86 c HA 0.801 5.371 4.570 -0.001 0.000 0.328 86 c C 0.067 173.987 174.090 -0.282 0.000 1.275 86 c CA -0.400 55.809 56.329 -0.199 0.000 1.704 86 c CB 0.164 42.533 42.510 -0.234 0.000 2.326 86 c HN 0.602 nan 8.230 nan 0.000 0.517 87 V N 4.589 124.387 119.914 -0.193 0.000 2.914 87 V HA 0.690 4.810 4.120 -0.001 0.000 0.314 87 V C -0.831 175.219 176.094 -0.073 0.000 1.084 87 V CA -0.859 61.360 62.300 -0.136 0.000 0.963 87 V CB 1.705 33.544 31.823 0.026 0.000 1.025 87 V HN 0.920 nan 8.190 nan 0.000 0.432 88 W N 3.792 125.135 121.300 0.072 0.000 2.322 88 W HA 0.341 5.001 4.660 -0.001 0.000 0.307 88 W C 0.531 177.117 176.519 0.110 0.000 1.220 88 W CA -0.139 57.251 57.345 0.075 0.000 1.210 88 W CB 1.439 30.925 29.460 0.043 0.000 1.223 88 W HN 1.007 nan 8.180 nan 0.000 0.511 89 N N 1.440 120.330 118.700 0.316 0.000 2.276 89 N HA -0.135 4.605 4.740 -0.001 0.000 0.212 89 N C 0.178 175.801 175.510 0.187 0.000 1.127 89 N CA 0.028 53.225 53.050 0.246 0.000 0.834 89 N CB -0.518 38.100 38.487 0.219 0.000 1.014 89 N HN 0.257 nan 8.380 nan 0.000 0.491 90 N N -0.267 118.546 118.700 0.188 0.000 2.376 90 N HA 0.170 4.910 4.740 -0.001 0.000 0.249 90 N C -0.777 174.781 175.510 0.081 0.000 1.140 90 N CA -0.162 52.956 53.050 0.113 0.000 0.870 90 N CB 0.344 38.886 38.487 0.091 0.000 1.124 90 N HN -0.013 nan 8.380 nan 0.000 0.505 91 K N -0.776 119.688 120.400 0.108 0.000 2.502 91 K HA 0.532 4.851 4.320 -0.001 0.000 0.257 91 K C -1.423 175.226 176.600 0.082 0.000 0.938 91 K CA -0.331 56.003 56.287 0.079 0.000 0.819 91 K CB 2.077 34.635 32.500 0.097 0.000 1.333 91 K HN -0.038 nan 8.250 nan 0.000 0.434 92 T N 3.606 118.188 114.554 0.047 0.000 2.847 92 T HA 0.467 4.816 4.350 -0.001 0.000 0.291 92 T C -2.439 172.267 174.700 0.011 0.000 0.998 92 T CA -1.341 60.776 62.100 0.027 0.000 0.967 92 T CB 1.344 70.220 68.868 0.014 0.000 0.954 92 T HN 0.329 nan 8.240 nan 0.000 0.441 93 P HA 0.212 nan 4.420 nan 0.000 0.272 93 P C 0.066 177.408 177.300 0.070 0.000 1.240 93 P CA -0.606 62.485 63.100 -0.015 0.000 0.791 93 P CB 0.447 32.111 31.700 -0.059 0.000 0.978 94 N N -0.416 118.347 118.700 0.106 0.000 2.407 94 N HA 0.081 4.820 4.740 -0.001 0.000 0.250 94 N C -0.069 175.645 175.510 0.340 0.000 1.236 94 N CA 0.194 53.404 53.050 0.267 0.000 0.879 94 N CB 0.214 38.929 38.487 0.381 0.000 1.088 94 N HN 0.271 nan 8.380 nan 0.000 0.450 95 S N 2.183 118.082 115.700 0.332 0.000 2.475 95 S HA 0.300 4.770 4.470 -0.001 0.000 0.281 95 S C 0.063 174.870 174.600 0.345 0.000 1.198 95 S CA -0.791 57.621 58.200 0.354 0.000 1.063 95 S CB 0.217 63.656 63.200 0.397 0.000 0.972 95 S HN 0.300 nan 8.310 nan 0.000 0.486 96 I N 4.617 125.319 120.570 0.220 0.000 2.533 96 I HA 0.140 4.310 4.170 -0.001 0.000 0.284 96 I C 1.130 177.279 176.117 0.052 0.000 1.109 96 I CA -0.153 61.177 61.300 0.051 0.000 1.412 96 I CB 1.000 39.011 38.000 0.018 0.000 1.396 96 I HN 0.831 nan 8.210 nan 0.000 0.543 97 A N 5.409 128.066 122.820 -0.271 0.000 2.055 97 A HA 0.718 5.038 4.320 -0.001 0.000 0.205 97 A C 0.767 178.184 177.584 -0.278 0.000 1.235 97 A CA 0.654 52.384 52.037 -0.512 0.000 0.822 97 A CB 0.347 18.487 19.000 -1.434 0.000 0.903 97 A HN 0.754 nan 8.150 nan 0.000 0.473 98 A N -0.996 121.685 122.820 -0.232 0.000 2.612 98 A HA 0.708 5.028 4.320 -0.001 0.000 0.293 98 A C -1.300 176.212 177.584 -0.119 0.000 1.075 98 A CA -0.226 51.725 52.037 -0.144 0.000 0.680 98 A CB 0.738 19.652 19.000 -0.143 0.000 1.279 98 A HN 0.733 nan 8.150 nan 0.000 0.411 99 I N 0.560 121.086 120.570 -0.074 0.000 2.894 99 I HA 0.745 4.915 4.170 -0.001 0.000 0.302 99 I C -0.631 175.464 176.117 -0.037 0.000 1.188 99 I CA -0.270 60.995 61.300 -0.058 0.000 1.014 99 I CB 2.335 40.319 38.000 -0.026 0.000 1.242 99 I HN 1.093 nan 8.210 nan 0.000 0.430 100 S N 6.880 122.561 115.700 -0.032 0.000 2.546 100 S HA 0.798 5.268 4.470 -0.001 0.000 0.274 100 S C -1.120 173.473 174.600 -0.011 0.000 1.121 100 S CA -0.825 57.363 58.200 -0.021 0.000 0.887 100 S CB 2.082 65.266 63.200 -0.026 0.000 1.094 100 S HN 0.639 nan 8.310 nan 0.000 0.474 101 M N 2.260 121.857 119.600 -0.004 0.000 2.501 101 M HA 0.581 5.061 4.480 -0.001 0.000 0.293 101 M C -1.195 175.105 176.300 -0.001 0.000 1.192 101 M CA -0.602 54.699 55.300 0.002 0.000 0.886 101 M CB 2.882 35.489 32.600 0.010 0.000 1.710 101 M HN 0.916 nan 8.290 nan 0.000 0.457 102 K N 0.826 121.226 120.400 -0.000 0.000 2.498 102 K HA 0.601 4.920 4.320 -0.001 0.000 0.254 102 K C -1.673 174.927 176.600 -0.000 0.000 0.933 102 K CA -0.919 55.367 56.287 -0.002 0.000 0.806 102 K CB 2.260 34.757 32.500 -0.005 0.000 1.301 102 K HN 0.559 nan 8.250 nan 0.000 0.432 103 N N 0.000 118.699 118.700 -0.001 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667