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 2r93_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 N N 1.474 120.155 118.700 -0.031 0.000 2.336 2 N HA 0.381 5.121 4.740 0.000 0.000 0.189 2 N C -0.179 175.291 175.510 -0.065 0.000 1.113 2 N CA 0.776 53.804 53.050 -0.036 0.000 0.858 2 N CB 0.170 38.646 38.487 -0.018 0.000 0.970 2 N HN 0.514 nan 8.380 nan 0.000 0.471 3 A N 3.424 126.197 122.820 -0.079 0.000 2.545 3 A HA 0.170 4.490 4.320 0.000 0.000 0.253 3 A C -1.199 176.316 177.584 -0.116 0.000 1.074 3 A CA -0.810 51.161 52.037 -0.109 0.000 0.760 3 A CB -0.223 18.721 19.000 -0.093 0.000 1.005 3 A HN 0.119 nan 8.150 nan 0.000 0.506 4 P HA 0.049 nan 4.420 nan 0.000 0.278 4 P C -0.684 176.491 177.300 -0.209 0.000 1.270 4 P CA -0.248 62.764 63.100 -0.145 0.000 0.800 4 P CB 0.479 32.108 31.700 -0.119 0.000 1.142 5 D N 0.120 120.319 120.400 -0.336 0.000 2.274 5 D HA 0.095 4.735 4.640 0.000 0.000 0.239 5 D C 1.537 177.494 176.300 -0.570 0.000 1.104 5 D CA -0.421 53.231 54.000 -0.580 0.000 0.840 5 D CB 0.929 41.084 40.800 -1.075 0.000 1.100 5 D HN 0.137 nan 8.370 nan 0.000 0.477 6 R N 2.392 122.696 120.500 -0.328 0.000 2.162 6 R HA -0.226 4.115 4.340 0.000 0.000 0.245 6 R C 1.929 178.259 176.300 0.051 0.000 1.129 6 R CA 1.330 57.379 56.100 -0.085 0.000 0.940 6 R CB -1.153 29.164 30.300 0.028 0.000 0.875 6 R HN 0.628 nan 8.270 nan 0.000 0.437 7 F N 1.209 121.238 119.950 0.131 0.000 2.608 7 F HA -0.045 4.482 4.527 0.000 0.000 0.293 7 F C 1.009 176.649 175.800 -0.266 0.000 1.163 7 F CA 0.401 58.356 58.000 -0.075 0.000 1.488 7 F CB -0.847 38.032 39.000 -0.202 0.000 1.116 7 F HN 0.083 nan 8.300 nan 0.000 0.613 8 E N 0.352 120.587 120.200 0.059 0.000 2.479 8 E HA 0.118 4.468 4.350 0.000 0.000 0.193 8 E C 1.921 178.601 176.600 0.132 0.000 1.049 8 E CA -0.018 56.429 56.400 0.077 0.000 0.870 8 E CB 0.002 29.686 29.700 -0.025 0.000 0.944 8 E HN 0.537 nan 8.360 nan 0.000 0.492 9 L N -0.065 121.333 121.223 0.291 0.000 2.418 9 L HA 0.029 4.369 4.340 0.000 0.000 0.218 9 L C 1.726 178.880 176.870 0.473 0.000 1.125 9 L CA 0.996 56.053 54.840 0.362 0.000 0.835 9 L CB -0.215 42.050 42.059 0.344 0.000 0.953 9 L HN 0.249 nan 8.230 nan 0.000 0.454 10 F N -3.544 116.473 119.950 0.112 0.000 2.856 10 F HA 0.327 4.854 4.527 0.000 0.000 0.338 10 F C 0.562 176.413 175.800 0.086 0.000 1.005 10 F CA -0.723 57.336 58.000 0.098 0.000 1.155 10 F CB 0.323 39.375 39.000 0.087 0.000 1.010 10 F HN -0.333 nan 8.300 nan 0.000 0.587 11 L N 3.958 124.991 121.223 -0.318 0.000 2.290 11 L HA 0.353 4.693 4.340 0.000 0.000 0.284 11 L C -0.285 176.532 176.870 -0.089 0.000 1.078 11 L CA -0.461 54.234 54.840 -0.242 0.000 0.815 11 L CB 1.268 43.112 42.059 -0.360 0.000 1.162 11 L HN 0.139 nan 8.230 nan 0.000 0.435 12 L N 2.892 124.080 121.223 -0.058 0.000 2.380 12 L HA 0.398 4.738 4.340 0.000 0.000 0.273 12 L C 1.054 177.893 176.870 -0.052 0.000 1.138 12 L CA 0.352 55.170 54.840 -0.036 0.000 0.832 12 L CB 0.603 42.645 42.059 -0.029 0.000 1.124 12 L HN 0.668 nan 8.230 nan 0.000 0.454 13 G N 1.160 109.936 108.800 -0.039 0.000 2.522 13 G HA2 0.292 4.252 3.960 0.000 0.000 0.304 13 G HA3 0.292 4.252 3.960 0.000 0.000 0.304 13 G C -0.519 174.355 174.900 -0.042 0.000 1.210 13 G CA -0.685 44.392 45.100 -0.039 0.000 0.960 13 G HN 0.638 nan 8.290 nan 0.000 0.497 14 E N -0.239 119.937 120.200 -0.041 0.000 3.131 14 E HA 0.124 4.474 4.350 0.000 0.000 0.258 14 E C 1.086 177.664 176.600 -0.038 0.000 0.901 14 E CA 1.140 57.517 56.400 -0.039 0.000 0.964 14 E CB -0.115 29.565 29.700 -0.034 0.000 0.903 14 E HN 1.036 nan 8.360 nan 0.000 0.537 15 G N 4.099 112.876 108.800 -0.037 0.000 2.292 15 G HA2 -0.285 3.675 3.960 0.000 0.000 0.221 15 G HA3 -0.285 3.675 3.960 0.000 0.000 0.221 15 G C -0.417 174.459 174.900 -0.039 0.000 0.657 15 G CA 0.635 45.713 45.100 -0.036 0.000 1.036 15 G HN 0.579 nan 8.290 nan 0.000 0.309 16 E N 0.522 120.698 120.200 -0.041 0.000 2.481 16 E HA 0.331 4.681 4.350 0.000 0.000 0.301 16 E C -0.708 175.865 176.600 -0.045 0.000 0.948 16 E CA -0.636 55.738 56.400 -0.044 0.000 0.804 16 E CB 1.416 31.091 29.700 -0.041 0.000 1.265 16 E HN 0.342 nan 8.360 nan 0.000 0.406 17 S N 1.952 117.619 115.700 -0.056 0.000 2.565 17 S HA 0.206 4.677 4.470 0.000 0.000 0.290 17 S C 1.070 175.626 174.600 -0.075 0.000 1.150 17 S CA -0.772 57.391 58.200 -0.062 0.000 1.058 17 S CB 1.279 64.435 63.200 -0.073 0.000 1.032 17 S HN 0.383 nan 8.310 nan 0.000 0.510 18 K N 0.992 121.354 120.400 -0.063 0.000 2.127 18 K HA -0.039 4.282 4.320 0.000 0.000 0.208 18 K C 0.251 176.749 176.600 -0.170 0.000 1.047 18 K CA 1.349 57.600 56.287 -0.061 0.000 0.927 18 K CB -0.282 32.205 32.500 -0.022 0.000 0.716 18 K HN 0.501 nan 8.250 nan 0.000 0.450 19 L N 0.243 121.341 121.223 -0.208 0.000 2.354 19 L HA 0.390 4.730 4.340 0.000 0.000 0.269 19 L C -0.223 176.509 176.870 -0.230 0.000 1.005 19 L CA -0.691 53.952 54.840 -0.330 0.000 0.819 19 L CB 2.065 43.899 42.059 -0.376 0.000 1.311 19 L HN -0.200 nan 8.230 nan 0.000 0.423 20 K N 3.495 123.744 120.400 -0.251 0.000 2.601 20 K HA 0.550 4.870 4.320 0.000 0.000 0.249 20 K C -1.646 174.855 176.600 -0.165 0.000 0.966 20 K CA -0.419 55.771 56.287 -0.161 0.000 0.827 20 K CB 1.782 34.209 32.500 -0.121 0.000 1.178 20 K HN 0.536 nan 8.250 nan 0.000 0.437 21 I N 4.088 124.583 120.570 -0.124 0.000 2.390 21 I HA 0.218 4.388 4.170 0.000 0.000 0.283 21 I C -0.775 175.307 176.117 -0.058 0.000 1.016 21 I CA -0.653 60.588 61.300 -0.099 0.000 1.151 21 I CB 1.423 39.365 38.000 -0.096 0.000 1.293 21 I HN 0.410 nan 8.210 nan 0.000 0.458 22 D N 8.687 129.062 120.400 -0.042 0.000 2.217 22 D HA 0.342 4.982 4.640 0.000 0.000 0.243 22 D C -2.369 173.926 176.300 -0.008 0.000 1.054 22 D CA -1.168 52.818 54.000 -0.022 0.000 0.838 22 D CB 2.080 42.870 40.800 -0.016 0.000 1.162 22 D HN 0.208 nan 8.370 nan 0.000 0.472 23 P HA 0.049 nan 4.420 nan 0.000 0.275 23 P C -0.439 176.868 177.300 0.012 0.000 1.228 23 P CA -0.275 62.827 63.100 0.003 0.000 0.786 23 P CB 1.528 33.227 31.700 -0.000 0.000 0.927 24 D N 1.359 121.771 120.400 0.021 0.000 2.198 24 D HA 0.123 4.763 4.640 0.000 0.000 0.245 24 D C 0.758 177.068 176.300 0.016 0.000 1.079 24 D CA -0.183 53.833 54.000 0.026 0.000 0.854 24 D CB 1.386 42.212 40.800 0.045 0.000 1.148 24 D HN 0.276 nan 8.370 nan 0.000 0.456 25 T N 1.752 116.313 114.554 0.012 0.000 3.031 25 T HA -0.025 4.325 4.350 0.000 0.000 0.254 25 T C 1.756 176.457 174.700 0.002 0.000 1.060 25 T CA 0.038 62.142 62.100 0.006 0.000 1.135 25 T CB 0.318 69.189 68.868 0.004 0.000 0.896 25 T HN 0.310 nan 8.240 nan 0.000 0.472 26 K N 2.438 122.839 120.400 0.001 0.000 2.049 26 K HA -0.042 4.278 4.320 0.000 0.000 0.219 26 K C 1.263 177.853 176.600 -0.016 0.000 1.056 26 K CA 1.720 58.001 56.287 -0.009 0.000 0.946 26 K CB -0.678 31.814 32.500 -0.014 0.000 0.723 26 K HN 0.564 nan 8.250 nan 0.000 0.453 27 A N 1.362 124.174 122.820 -0.014 0.000 2.387 27 A HA 0.528 4.848 4.320 0.000 0.000 0.303 27 A C -2.511 175.072 177.584 -0.002 0.000 1.145 27 A CA -1.494 50.533 52.037 -0.017 0.000 0.801 27 A CB 1.231 20.209 19.000 -0.036 0.000 1.342 27 A HN -0.010 nan 8.150 nan 0.000 0.440 28 P HA 0.126 nan 4.420 nan 0.000 0.279 28 P C -0.534 176.774 177.300 0.014 0.000 1.239 28 P CA -0.165 62.939 63.100 0.007 0.000 0.789 28 P CB 0.649 32.353 31.700 0.007 0.000 0.933 29 N N 1.252 119.961 118.700 0.014 0.000 2.527 29 N HA -0.169 4.571 4.740 0.000 0.000 0.293 29 N C -1.371 174.151 175.510 0.020 0.000 1.283 29 N CA 1.247 54.305 53.050 0.014 0.000 0.702 29 N CB -1.118 37.379 38.487 0.016 0.000 0.937 29 N HN 0.779 nan 8.380 nan 0.000 0.536 30 A N 1.398 124.232 122.820 0.023 0.000 2.590 30 A HA 0.683 5.003 4.320 0.000 0.000 0.294 30 A C -1.150 176.457 177.584 0.039 0.000 1.046 30 A CA -0.210 51.854 52.037 0.046 0.000 0.684 30 A CB 1.641 20.688 19.000 0.079 0.000 1.279 30 A HN 0.419 nan 8.150 nan 0.000 0.415 31 V N -0.183 119.761 119.914 0.050 0.000 3.159 31 V HA 0.754 4.874 4.120 0.000 0.000 0.308 31 V C -0.875 175.257 176.094 0.063 0.000 1.190 31 V CA -0.674 61.649 62.300 0.038 0.000 1.037 31 V CB 2.272 34.101 31.823 0.010 0.000 1.060 31 V HN 1.025 nan 8.190 nan 0.000 0.437 32 V N 3.169 123.111 119.914 0.047 0.000 2.443 32 V HA 0.535 4.655 4.120 0.000 0.000 0.293 32 V C -0.628 175.479 176.094 0.021 0.000 1.021 32 V CA -0.265 62.073 62.300 0.063 0.000 0.848 32 V CB 1.504 33.365 31.823 0.063 0.000 0.998 32 V HN 0.644 nan 8.190 nan 0.000 0.424 33 I N 3.199 123.792 120.570 0.038 0.000 2.354 33 I HA 0.397 4.567 4.170 0.000 0.000 0.292 33 I C 0.337 176.389 176.117 -0.108 0.000 0.989 33 I CA -0.223 61.019 61.300 -0.097 0.000 1.188 33 I CB 1.864 39.757 38.000 -0.178 0.000 1.342 33 I HN 0.431 nan 8.210 nan 0.000 0.457 34 T N 6.631 121.056 114.554 -0.215 0.000 2.762 34 T HA 0.403 4.753 4.350 0.000 0.000 0.303 34 T C -0.405 174.093 174.700 -0.336 0.000 0.977 34 T CA -0.161 61.837 62.100 -0.171 0.000 0.961 34 T CB -0.202 68.604 68.868 -0.103 0.000 0.944 34 T HN 0.114 nan 8.240 nan 0.000 0.481 35 F N 3.209 122.868 119.950 -0.484 0.000 2.404 35 F HA 0.320 4.847 4.527 0.000 0.000 0.358 35 F C 1.060 176.683 175.800 -0.295 0.000 1.120 35 F CA -0.959 56.729 58.000 -0.520 0.000 1.144 35 F CB 0.690 39.004 39.000 -1.143 0.000 1.133 35 F HN 0.314 nan 8.300 nan 0.000 0.495 36 E N 3.802 123.990 120.200 -0.021 0.000 2.266 36 E HA 0.179 4.529 4.350 0.000 0.000 0.277 36 E C 0.043 176.700 176.600 0.096 0.000 1.018 36 E CA -0.481 55.937 56.400 0.029 0.000 0.840 36 E CB 0.968 30.662 29.700 -0.009 0.000 1.082 36 E HN 0.323 nan 8.360 nan 0.000 0.395 37 K N 1.464 121.937 120.400 0.123 0.000 3.257 37 K HA -0.184 4.136 4.320 0.000 0.000 0.270 37 K C -0.058 176.674 176.600 0.219 0.000 0.984 37 K CA 0.830 57.217 56.287 0.167 0.000 0.739 37 K CB -1.100 31.483 32.500 0.138 0.000 1.351 37 K HN 0.486 nan 8.250 nan 0.000 0.463 38 E N 0.264 120.622 120.200 0.263 0.000 2.415 38 E HA 0.562 4.912 4.350 0.000 0.000 0.255 38 E C -0.214 176.597 176.600 0.352 0.000 0.936 38 E CA -0.278 56.330 56.400 0.346 0.000 0.876 38 E CB 1.561 31.568 29.700 0.513 0.000 1.696 38 E HN 0.304 nan 8.360 nan 0.000 0.435 39 D N -1.905 118.677 120.400 0.302 0.000 2.827 39 D HA 0.036 4.676 4.640 0.000 0.000 0.336 39 D C 0.847 177.028 176.300 -0.197 0.000 1.374 39 D CA -0.388 53.637 54.000 0.041 0.000 0.794 39 D CB -0.152 40.706 40.800 0.097 0.000 1.364 39 D HN 0.397 nan 8.370 nan 0.000 0.464 40 H N 0.058 119.054 119.070 -0.124 0.000 2.304 40 H HA -0.192 4.364 4.556 0.000 0.000 0.287 40 H C 1.559 176.812 175.328 -0.125 0.000 1.112 40 H CA 2.731 58.743 56.048 -0.059 0.000 1.200 40 H CB -0.766 28.991 29.762 -0.007 0.000 1.349 40 H HN 0.508 nan 8.280 nan 0.000 0.477 41 T N 1.101 115.692 114.554 0.061 0.000 2.567 41 T HA -0.231 4.119 4.350 0.000 0.000 0.261 41 T C 2.247 176.914 174.700 -0.055 0.000 1.123 41 T CA 2.035 64.135 62.100 0.001 0.000 1.166 41 T CB -0.559 68.323 68.868 0.023 0.000 0.860 41 T HN 0.221 nan 8.240 nan 0.000 0.436 42 L N -0.320 120.871 121.223 -0.053 0.000 2.375 42 L HA 0.268 4.608 4.340 0.000 0.000 0.215 42 L C 2.349 179.091 176.870 -0.213 0.000 1.108 42 L CA 0.881 55.689 54.840 -0.055 0.000 0.830 42 L CB -0.514 41.595 42.059 0.084 0.000 0.959 42 L HN 0.350 nan 8.230 nan 0.000 0.457 43 G N -0.138 108.353 108.800 -0.516 0.000 2.556 43 G HA2 -0.353 3.607 3.960 0.000 0.000 0.215 43 G HA3 -0.353 3.607 3.960 0.000 0.000 0.215 43 G C 1.249 175.667 174.900 -0.804 0.000 1.258 43 G CA 0.782 45.329 45.100 -0.921 0.000 0.811 43 G HN 0.413 nan 8.290 nan 0.000 0.557 44 N N 0.089 118.268 118.700 -0.869 0.000 2.182 44 N HA -0.154 4.586 4.740 0.000 0.000 0.192 44 N C 2.032 177.257 175.510 -0.476 0.000 1.007 44 N CA 1.344 53.902 53.050 -0.821 0.000 0.873 44 N CB -0.316 37.958 38.487 -0.356 0.000 0.998 44 N HN 0.246 nan 8.380 nan 0.000 0.436 45 L N 0.435 121.463 121.223 -0.325 0.000 2.044 45 L HA 0.145 4.486 4.340 0.000 0.000 0.205 45 L C 1.774 178.540 176.870 -0.175 0.000 1.075 45 L CA 1.393 56.114 54.840 -0.199 0.000 0.747 45 L CB -0.467 41.513 42.059 -0.131 0.000 0.903 45 L HN 0.244 nan 8.230 nan 0.000 0.435 46 I N -0.735 119.724 120.570 -0.185 0.000 3.444 46 I HA -0.100 4.070 4.170 0.000 0.000 0.287 46 I C 2.278 178.309 176.117 -0.142 0.000 1.302 46 I CA 0.152 61.386 61.300 -0.109 0.000 1.368 46 I CB -0.402 37.565 38.000 -0.055 0.000 1.048 46 I HN 0.288 nan 8.210 nan 0.000 0.487 47 R N 1.527 121.870 120.500 -0.261 0.000 2.074 47 R HA 0.111 4.451 4.340 0.000 0.000 0.218 47 R C 2.270 178.452 176.300 -0.198 0.000 1.137 47 R CA 1.432 57.367 56.100 -0.275 0.000 0.998 47 R CB -0.409 29.590 30.300 -0.502 0.000 0.895 47 R HN 0.247 nan 8.270 nan 0.000 0.442 48 A N 1.838 124.540 122.820 -0.198 0.000 1.851 48 A HA -0.140 4.181 4.320 0.000 0.000 0.216 48 A C 1.895 179.426 177.584 -0.088 0.000 1.195 48 A CA 1.488 53.446 52.037 -0.132 0.000 0.622 48 A CB -0.559 18.367 19.000 -0.123 0.000 0.831 48 A HN 0.321 nan 8.150 nan 0.000 0.444 49 E N -0.381 119.773 120.200 -0.077 0.000 2.331 49 E HA -0.108 4.242 4.350 0.000 0.000 0.199 49 E C 1.743 178.327 176.600 -0.027 0.000 1.008 49 E CA 0.506 56.881 56.400 -0.042 0.000 0.843 49 E CB -0.236 29.445 29.700 -0.032 0.000 0.761 49 E HN 0.643 nan 8.360 nan 0.000 0.507 50 L N 0.030 121.228 121.223 -0.042 0.000 2.509 50 L HA -0.030 4.310 4.340 0.000 0.000 0.222 50 L C 1.584 178.436 176.870 -0.029 0.000 1.123 50 L CA 0.035 54.859 54.840 -0.026 0.000 0.856 50 L CB 0.207 42.243 42.059 -0.039 0.000 0.985 50 L HN 0.070 nan 8.230 nan 0.000 0.456 51 L N -0.426 120.770 121.223 -0.044 0.000 2.611 51 L HA 0.110 4.450 4.340 0.000 0.000 0.229 51 L C 1.448 178.311 176.870 -0.011 0.000 1.137 51 L CA 0.748 55.567 54.840 -0.035 0.000 0.901 51 L CB -0.481 41.544 42.059 -0.057 0.000 1.098 51 L HN 0.141 nan 8.230 nan 0.000 0.456 52 N N -1.084 117.614 118.700 -0.003 0.000 2.415 52 N HA -0.026 4.714 4.740 0.000 0.000 0.174 52 N C 0.283 175.808 175.510 0.026 0.000 1.048 52 N CA 0.239 53.293 53.050 0.007 0.000 0.895 52 N CB 0.080 38.569 38.487 0.003 0.000 1.036 52 N HN 0.210 nan 8.380 nan 0.000 0.449 53 D N 1.693 122.118 120.400 0.042 0.000 2.363 53 D HA -0.004 4.637 4.640 0.000 0.000 0.263 53 D C 0.765 177.113 176.300 0.080 0.000 1.258 53 D CA -0.022 54.024 54.000 0.076 0.000 0.907 53 D CB 0.587 41.461 40.800 0.124 0.000 1.107 53 D HN -0.037 nan 8.370 nan 0.000 0.495 54 R N 3.253 123.794 120.500 0.067 0.000 2.293 54 R HA -0.067 4.273 4.340 0.000 0.000 0.219 54 R C 1.344 177.700 176.300 0.093 0.000 1.091 54 R CA 0.413 56.551 56.100 0.063 0.000 1.004 54 R CB 0.113 30.438 30.300 0.042 0.000 0.865 54 R HN 0.443 nan 8.270 nan 0.000 0.469 55 K N 0.442 120.932 120.400 0.149 0.000 2.418 55 K HA 0.095 4.415 4.320 0.000 0.000 0.195 55 K C 0.304 177.033 176.600 0.215 0.000 1.035 55 K CA 0.206 56.638 56.287 0.241 0.000 1.003 55 K CB 0.468 33.233 32.500 0.442 0.000 0.793 55 K HN -0.074 nan 8.250 nan 0.000 0.494 56 V N 2.983 122.980 119.914 0.139 0.000 2.372 56 V HA 0.066 4.186 4.120 0.000 0.000 0.261 56 V C 1.553 177.693 176.094 0.076 0.000 1.055 56 V CA 0.027 62.366 62.300 0.065 0.000 0.930 56 V CB 0.799 32.639 31.823 0.029 0.000 1.031 56 V HN 0.150 nan 8.190 nan 0.000 0.479 57 L N 4.757 126.036 121.223 0.093 0.000 2.217 57 L HA 0.149 4.490 4.340 0.000 0.000 0.211 57 L C 0.395 177.396 176.870 0.218 0.000 1.107 57 L CA 1.350 56.265 54.840 0.126 0.000 0.783 57 L CB 0.012 42.138 42.059 0.111 0.000 0.919 57 L HN 0.568 nan 8.230 nan 0.000 0.442 58 F N -0.336 119.623 119.950 0.014 0.000 2.628 58 F HA 0.653 5.180 4.527 0.000 0.000 0.309 58 F C -1.354 174.459 175.800 0.023 0.000 1.108 58 F CA -0.970 57.041 58.000 0.019 0.000 0.971 58 F CB 1.415 40.427 39.000 0.020 0.000 1.279 58 F HN -0.297 nan 8.300 nan 0.000 0.441 59 A N 3.863 126.096 122.820 -0.979 0.000 2.518 59 A HA 0.906 5.226 4.320 0.000 0.000 0.295 59 A C -1.886 175.295 177.584 -0.670 0.000 1.052 59 A CA 0.123 51.716 52.037 -0.740 0.000 0.824 59 A CB 0.703 19.526 19.000 -0.295 0.000 1.325 59 A HN 2.006 nan 8.150 nan 0.000 0.394 60 A N 1.444 123.955 122.820 -0.516 0.000 2.599 60 A HA 0.995 5.315 4.320 0.000 0.000 0.290 60 A C -1.017 176.624 177.584 0.094 0.000 1.101 60 A CA -0.083 51.854 52.037 -0.167 0.000 0.674 60 A CB 0.851 19.788 19.000 -0.105 0.000 1.277 60 A HN 2.220 nan 8.150 nan 0.000 0.419 61 Y N -0.644 119.626 120.300 -0.050 0.000 2.728 61 Y HA 0.860 5.410 4.550 0.000 0.000 0.330 61 Y C -0.927 174.990 175.900 0.028 0.000 1.234 61 Y CA -0.973 57.147 58.100 0.033 0.000 1.070 61 Y CB 1.557 40.012 38.460 -0.008 0.000 1.300 61 Y HN 0.989 nan 8.280 nan 0.000 0.467 62 K N -0.003 120.101 120.400 -0.493 0.000 2.639 62 K HA 0.515 4.835 4.320 0.000 0.000 0.279 62 K C -2.038 174.333 176.600 -0.382 0.000 0.976 62 K CA -0.971 54.994 56.287 -0.536 0.000 0.861 62 K CB 2.027 34.429 32.500 -0.162 0.000 1.436 62 K HN 0.803 nan 8.250 nan 0.000 0.400 63 V N 0.343 120.030 119.914 -0.378 0.000 2.368 63 V HA 0.247 4.367 4.120 0.000 0.000 0.266 63 V C 1.139 177.189 176.094 -0.075 0.000 1.045 63 V CA -0.442 61.733 62.300 -0.208 0.000 0.899 63 V CB 1.018 32.691 31.823 -0.251 0.000 1.006 63 V HN 0.873 nan 8.190 nan 0.000 0.470 64 E N 2.718 122.920 120.200 0.003 0.000 2.048 64 E HA -0.193 4.157 4.350 0.000 0.000 0.202 64 E C 0.540 177.158 176.600 0.030 0.000 1.021 64 E CA 2.373 58.790 56.400 0.028 0.000 0.825 64 E CB 0.003 29.749 29.700 0.077 0.000 0.756 64 E HN 1.036 nan 8.360 nan 0.000 0.454 65 H N -1.697 117.296 119.070 -0.128 0.000 3.137 65 H HA 0.086 4.642 4.556 0.000 0.000 0.336 65 H C -2.075 173.141 175.328 -0.187 0.000 1.055 65 H CA -1.115 54.794 56.048 -0.232 0.000 1.349 65 H CB 2.038 31.555 29.762 -0.408 0.000 1.939 65 H HN -0.212 nan 8.280 nan 0.000 0.487 66 P HA -0.277 nan 4.420 nan 0.000 0.219 66 P C 1.243 178.790 177.300 0.413 0.000 1.151 66 P CA 1.520 64.731 63.100 0.186 0.000 0.850 66 P CB -0.024 31.712 31.700 0.061 0.000 0.784 67 F N -1.195 118.889 119.950 0.224 0.000 2.171 67 F HA -0.056 4.471 4.527 0.000 0.000 0.300 67 F C 1.488 177.475 175.800 0.312 0.000 1.090 67 F CA 0.079 58.114 58.000 0.059 0.000 1.293 67 F CB -0.252 38.546 39.000 -0.336 0.000 1.013 67 F HN -0.189 nan 8.300 nan 0.000 0.486 68 F N 0.044 120.157 119.950 0.271 0.000 2.436 68 F HA 0.520 5.047 4.527 0.000 0.000 0.340 68 F C 0.273 176.159 175.800 0.142 0.000 1.113 68 F CA -1.543 56.548 58.000 0.153 0.000 1.022 68 F CB 1.030 40.087 39.000 0.096 0.000 1.128 68 F HN -0.338 nan 8.300 nan 0.000 0.466 69 A N 5.520 128.532 122.820 0.321 0.000 2.437 69 A HA 0.652 4.972 4.320 0.000 0.000 0.303 69 A C -0.123 177.599 177.584 0.229 0.000 1.324 69 A CA -0.270 51.913 52.037 0.244 0.000 0.983 69 A CB -0.276 18.857 19.000 0.222 0.000 1.142 69 A HN 0.985 nan 8.150 nan 0.000 0.541 70 R N 0.852 121.496 120.500 0.241 0.000 3.033 70 R HA 0.645 4.985 4.340 0.000 0.000 0.284 70 R C -1.238 175.224 176.300 0.269 0.000 0.997 70 R CA -0.817 55.409 56.100 0.210 0.000 0.851 70 R CB 0.468 30.857 30.300 0.149 0.000 1.297 70 R HN 1.110 nan 8.270 nan 0.000 0.518 71 F N -1.520 118.476 119.950 0.078 0.000 2.703 71 F HA 0.623 5.150 4.527 0.000 0.000 0.308 71 F C -1.674 174.191 175.800 0.108 0.000 1.126 71 F CA -1.180 56.807 58.000 -0.021 0.000 0.959 71 F CB 1.957 40.833 39.000 -0.206 0.000 1.297 71 F HN 0.453 nan 8.300 nan 0.000 0.441 72 K N 2.463 122.990 120.400 0.211 0.000 2.185 72 K HA 0.655 4.975 4.320 0.000 0.000 0.269 72 K C -1.709 175.084 176.600 0.322 0.000 0.987 72 K CA -0.979 55.420 56.287 0.187 0.000 0.865 72 K CB 2.209 34.779 32.500 0.117 0.000 1.090 72 K HN 0.702 nan 8.250 nan 0.000 0.450 73 L N 3.234 124.672 121.223 0.359 0.000 2.333 73 L HA 0.426 4.766 4.340 0.000 0.000 0.280 73 L C -0.854 176.153 176.870 0.229 0.000 1.004 73 L CA -0.325 54.739 54.840 0.374 0.000 0.820 73 L CB 1.393 43.773 42.059 0.535 0.000 1.247 73 L HN 0.550 nan 8.230 nan 0.000 0.416 74 R N 5.650 126.238 120.500 0.148 0.000 2.437 74 R HA 0.725 5.065 4.340 0.000 0.000 0.310 74 R C -1.611 174.712 176.300 0.038 0.000 0.955 74 R CA -0.513 55.663 56.100 0.127 0.000 0.851 74 R CB 0.938 31.373 30.300 0.225 0.000 1.161 74 R HN 0.775 nan 8.270 nan 0.000 0.446 75 I N 3.666 124.280 120.570 0.074 0.000 2.447 75 I HA 0.271 4.441 4.170 0.000 0.000 0.287 75 I C -0.674 175.485 176.117 0.071 0.000 1.023 75 I CA -0.647 60.672 61.300 0.032 0.000 1.083 75 I CB 2.085 40.087 38.000 0.002 0.000 1.245 75 I HN 0.520 nan 8.210 nan 0.000 0.434 76 Q N 5.636 125.502 119.800 0.110 0.000 2.330 76 Q HA 0.606 4.947 4.340 0.000 0.000 0.269 76 Q C -1.034 174.994 176.000 0.046 0.000 1.022 76 Q CA -0.486 55.381 55.803 0.106 0.000 0.796 76 Q CB 2.452 31.312 28.738 0.203 0.000 1.271 76 Q HN 0.844 nan 8.270 nan 0.000 0.450 77 T N -0.412 114.133 114.554 -0.015 0.000 2.718 77 T HA 0.530 4.880 4.350 0.000 0.000 0.267 77 T C -0.046 174.680 174.700 0.043 0.000 0.957 77 T CA -0.657 61.422 62.100 -0.034 0.000 1.025 77 T CB 1.085 69.789 68.868 -0.274 0.000 1.355 77 T HN 0.451 nan 8.240 nan 0.000 0.572 78 T N 1.573 116.199 114.554 0.120 0.000 2.869 78 T HA 0.312 4.662 4.350 0.000 0.000 0.295 78 T C 0.228 175.007 174.700 0.131 0.000 0.987 78 T CA -0.555 61.625 62.100 0.134 0.000 1.109 78 T CB 0.718 69.688 68.868 0.169 0.000 0.932 78 T HN 0.764 nan 8.240 nan 0.000 0.518 79 E N 1.091 121.343 120.200 0.088 0.000 2.568 79 E HA 0.180 4.530 4.350 0.000 0.000 0.262 79 E C 1.341 177.998 176.600 0.095 0.000 0.961 79 E CA 1.007 57.452 56.400 0.075 0.000 0.945 79 E CB -0.349 29.382 29.700 0.051 0.000 0.924 79 E HN 0.939 nan 8.360 nan 0.000 0.467 80 G N 3.631 112.486 108.800 0.092 0.000 2.195 80 G HA2 -0.336 3.624 3.960 0.000 0.000 0.246 80 G HA3 -0.336 3.624 3.960 0.000 0.000 0.246 80 G C -0.232 174.766 174.900 0.165 0.000 0.984 80 G CA 0.376 45.534 45.100 0.097 0.000 0.633 80 G HN 0.679 nan 8.290 nan 0.000 0.525 81 Y N 1.974 122.285 120.300 0.019 0.000 2.478 81 Y HA 0.503 5.053 4.550 0.000 0.000 0.329 81 Y C -0.256 175.658 175.900 0.023 0.000 0.967 81 Y CA -1.218 56.894 58.100 0.020 0.000 1.255 81 Y CB 0.852 39.325 38.460 0.021 0.000 1.103 81 Y HN 0.127 nan 8.280 nan 0.000 0.497 82 D N 9.101 129.588 120.400 0.146 0.000 2.401 82 D HA 0.007 4.648 4.640 0.000 0.000 0.254 82 D C -1.549 174.612 176.300 -0.231 0.000 1.192 82 D CA -1.557 52.425 54.000 -0.030 0.000 0.885 82 D CB 1.810 42.630 40.800 0.034 0.000 1.147 82 D HN 0.404 nan 8.370 nan 0.000 0.478 83 P HA -0.186 nan 4.420 nan 0.000 0.218 83 P C 1.022 178.234 177.300 -0.147 0.000 1.148 83 P CA 1.117 64.043 63.100 -0.292 0.000 0.822 83 P CB 0.442 32.044 31.700 -0.163 0.000 0.784 84 K N 0.006 120.362 120.400 -0.073 0.000 2.034 84 K HA -0.193 4.127 4.320 0.000 0.000 0.214 84 K C 1.987 178.590 176.600 0.004 0.000 1.051 84 K CA 1.932 58.205 56.287 -0.024 0.000 0.931 84 K CB -0.673 31.819 32.500 -0.013 0.000 0.715 84 K HN 0.176 nan 8.250 nan 0.000 0.446 85 D N 0.519 120.937 120.400 0.030 0.000 2.092 85 D HA -0.178 4.462 4.640 0.000 0.000 0.193 85 D C 1.983 178.356 176.300 0.121 0.000 0.994 85 D CA 1.540 55.603 54.000 0.104 0.000 0.828 85 D CB -0.273 40.650 40.800 0.205 0.000 0.963 85 D HN 0.257 nan 8.370 nan 0.000 0.450 86 A N 1.010 123.876 122.820 0.078 0.000 1.958 86 A HA -0.215 4.105 4.320 0.000 0.000 0.221 86 A C 2.196 179.819 177.584 0.064 0.000 1.178 86 A CA 1.290 53.384 52.037 0.095 0.000 0.642 86 A CB -0.770 18.138 19.000 -0.153 0.000 0.816 86 A HN 0.241 nan 8.150 nan 0.000 0.453 87 L N -0.355 120.889 121.223 0.035 0.000 1.976 87 L HA -0.168 4.172 4.340 0.000 0.000 0.209 87 L C 2.295 179.208 176.870 0.072 0.000 1.071 87 L CA 2.523 57.400 54.840 0.062 0.000 0.746 87 L CB -0.664 41.438 42.059 0.072 0.000 0.890 87 L HN 0.374 nan 8.230 nan 0.000 0.432 88 K N -0.331 120.109 120.400 0.067 0.000 2.032 88 K HA -0.263 4.057 4.320 0.000 0.000 0.218 88 K C 1.940 178.579 176.600 0.064 0.000 1.054 88 K CA 2.128 58.453 56.287 0.064 0.000 0.941 88 K CB -0.496 32.039 32.500 0.059 0.000 0.720 88 K HN 0.471 nan 8.250 nan 0.000 0.449 89 N N 0.535 119.280 118.700 0.076 0.000 2.036 89 N HA -0.201 4.539 4.740 0.000 0.000 0.195 89 N C 1.814 177.358 175.510 0.057 0.000 1.037 89 N CA 1.599 54.690 53.050 0.069 0.000 0.855 89 N CB -0.452 38.092 38.487 0.094 0.000 1.033 89 N HN 0.260 nan 8.380 nan 0.000 0.423 90 A N 0.544 123.400 122.820 0.060 0.000 2.024 90 A HA -0.130 4.190 4.320 0.000 0.000 0.220 90 A C 2.642 180.247 177.584 0.035 0.000 1.164 90 A CA 1.117 53.179 52.037 0.041 0.000 0.643 90 A CB -0.782 18.240 19.000 0.036 0.000 0.806 90 A HN 0.436 nan 8.150 nan 0.000 0.451 91 C N -0.753 118.576 119.300 0.048 0.000 2.544 91 C HA -0.012 4.448 4.460 0.000 0.000 0.280 91 C C 2.668 177.680 174.990 0.037 0.000 1.295 91 C CA 0.784 59.831 59.018 0.048 0.000 1.702 91 C CB -1.205 26.575 27.740 0.066 0.000 2.090 91 C HN 0.659 nan 8.230 nan 0.000 0.493 92 N N 0.874 119.596 118.700 0.038 0.000 2.069 92 N HA -0.153 4.587 4.740 0.000 0.000 0.191 92 N C 1.928 177.452 175.510 0.023 0.000 1.031 92 N CA 1.639 54.707 53.050 0.030 0.000 0.852 92 N CB -0.627 37.878 38.487 0.031 0.000 1.018 92 N HN 0.460 nan 8.380 nan 0.000 0.423 93 S N 1.228 116.942 115.700 0.024 0.000 2.372 93 S HA -0.092 4.379 4.470 0.000 0.000 0.227 93 S C 2.054 176.660 174.600 0.010 0.000 1.044 93 S CA 0.892 59.102 58.200 0.017 0.000 1.050 93 S CB -0.244 62.967 63.200 0.017 0.000 0.901 93 S HN 0.240 nan 8.310 nan 0.000 0.447 94 I N 0.873 121.449 120.570 0.009 0.000 2.286 94 I HA -0.155 4.015 4.170 0.000 0.000 0.248 94 I C 2.146 178.264 176.117 0.003 0.000 1.115 94 I CA 1.145 62.446 61.300 0.001 0.000 1.392 94 I CB -0.370 37.630 38.000 -0.001 0.000 1.065 94 I HN 0.357 nan 8.210 nan 0.000 0.418 95 I N 0.752 121.328 120.570 0.010 0.000 2.286 95 I HA -0.244 3.926 4.170 0.000 0.000 0.245 95 I C 2.193 178.315 176.117 0.008 0.000 1.104 95 I CA 1.114 62.420 61.300 0.010 0.000 1.397 95 I CB -0.504 37.505 38.000 0.015 0.000 1.072 95 I HN 0.299 nan 8.210 nan 0.000 0.417 96 N N 1.428 120.134 118.700 0.010 0.000 2.166 96 N HA -0.177 4.563 4.740 0.000 0.000 0.186 96 N C 1.700 177.215 175.510 0.008 0.000 1.019 96 N CA 1.270 54.327 53.050 0.011 0.000 0.856 96 N CB -0.247 38.247 38.487 0.012 0.000 0.993 96 N HN 0.420 nan 8.380 nan 0.000 0.426 97 K N 0.629 121.032 120.400 0.005 0.000 2.148 97 K HA 0.005 4.325 4.320 0.000 0.000 0.204 97 K C 2.084 178.684 176.600 0.000 0.000 1.050 97 K CA 0.641 56.930 56.287 0.003 0.000 0.942 97 K CB -0.032 32.467 32.500 -0.003 0.000 0.724 97 K HN 0.155 nan 8.250 nan 0.000 0.446 98 L N -0.199 121.022 121.223 -0.004 0.000 2.127 98 L HA -0.015 4.325 4.340 0.000 0.000 0.203 98 L C 2.551 179.420 176.870 -0.001 0.000 1.080 98 L CA 0.978 55.812 54.840 -0.010 0.000 0.768 98 L CB -0.676 41.373 42.059 -0.016 0.000 0.924 98 L HN 0.286 nan 8.230 nan 0.000 0.444 99 G N -0.188 108.615 108.800 0.005 0.000 2.475 99 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 99 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 99 G C 1.678 176.590 174.900 0.019 0.000 1.125 99 G CA 0.982 46.089 45.100 0.011 0.000 0.755 99 G HN 0.470 nan 8.290 nan 0.000 0.565 100 A N 0.355 123.187 122.820 0.019 0.000 1.855 100 A HA 0.255 4.575 4.320 0.000 0.000 0.213 100 A C 2.302 179.909 177.584 0.038 0.000 1.195 100 A CA 1.122 53.175 52.037 0.027 0.000 0.610 100 A CB -0.483 18.530 19.000 0.022 0.000 0.837 100 A HN 0.369 nan 8.150 nan 0.000 0.444 101 L N -0.310 120.931 121.223 0.030 0.000 2.261 101 L HA -0.174 4.166 4.340 0.000 0.000 0.216 101 L C 2.386 179.292 176.870 0.060 0.000 1.114 101 L CA 1.940 56.805 54.840 0.041 0.000 0.777 101 L CB -0.168 41.895 42.059 0.007 0.000 0.910 101 L HN 0.495 nan 8.230 nan 0.000 0.440 102 K N -1.132 119.293 120.400 0.041 0.000 2.007 102 K HA -0.142 4.178 4.320 0.000 0.000 0.206 102 K C 1.901 178.571 176.600 0.115 0.000 1.047 102 K CA 1.771 58.090 56.287 0.053 0.000 0.937 102 K CB -0.157 32.356 32.500 0.022 0.000 0.718 102 K HN 0.248 nan 8.250 nan 0.000 0.438 103 T N 1.678 116.281 114.554 0.082 0.000 2.580 103 T HA -0.133 4.217 4.350 0.000 0.000 0.265 103 T C 1.391 176.152 174.700 0.101 0.000 1.063 103 T CA 1.929 64.078 62.100 0.080 0.000 1.170 103 T CB -0.482 68.418 68.868 0.054 0.000 0.863 103 T HN 0.319 nan 8.240 nan 0.000 0.418 104 N N 0.295 119.055 118.700 0.099 0.000 2.651 104 N HA 0.020 4.760 4.740 0.000 0.000 0.193 104 N C 0.885 176.488 175.510 0.155 0.000 1.149 104 N CA 0.321 53.431 53.050 0.100 0.000 0.933 104 N CB -0.231 38.306 38.487 0.083 0.000 0.974 104 N HN 0.423 nan 8.380 nan 0.000 0.448 105 F N 0.478 120.447 119.950 0.032 0.000 2.480 105 F HA 0.228 4.755 4.527 0.000 0.000 0.280 105 F C 1.844 177.694 175.800 0.084 0.000 1.002 105 F CA 0.309 58.335 58.000 0.044 0.000 1.325 105 F CB 0.025 39.025 39.000 -0.001 0.000 1.134 105 F HN -0.090 nan 8.300 nan 0.000 0.646 106 E N 0.082 120.385 120.200 0.171 0.000 2.097 106 E HA -0.215 4.135 4.350 0.000 0.000 0.196 106 E C 1.959 178.595 176.600 0.061 0.000 1.000 106 E CA 2.166 58.624 56.400 0.096 0.000 0.804 106 E CB -0.466 29.309 29.700 0.125 0.000 0.740 106 E HN 0.384 nan 8.360 nan 0.000 0.454 107 T N 1.333 115.913 114.554 0.044 0.000 2.580 107 T HA -0.214 4.136 4.350 0.000 0.000 0.265 107 T C 1.668 176.364 174.700 -0.006 0.000 1.063 107 T CA 1.405 63.520 62.100 0.025 0.000 1.170 107 T CB -0.290 68.593 68.868 0.024 0.000 0.863 107 T HN 0.166 nan 8.240 nan 0.000 0.418 108 E N 0.106 120.281 120.200 -0.042 0.000 2.049 108 E HA -0.175 4.175 4.350 0.000 0.000 0.198 108 E C 1.834 178.381 176.600 -0.089 0.000 1.007 108 E CA 1.012 57.367 56.400 -0.075 0.000 0.809 108 E CB -0.445 29.193 29.700 -0.103 0.000 0.749 108 E HN 0.643 nan 8.360 nan 0.000 0.450 109 W N 2.467 123.543 121.300 -0.373 0.000 2.194 109 W HA -0.225 4.435 4.660 0.000 0.000 0.325 109 W C 0.374 176.792 176.519 -0.168 0.000 1.247 109 W CA 1.437 58.581 57.345 -0.334 0.000 1.129 109 W CB -0.517 28.713 29.460 -0.382 0.000 1.146 109 W HN 0.005 nan 8.180 nan 0.000 0.471 110 N N 2.565 121.229 118.700 -0.059 0.000 2.189 110 N HA -0.061 4.679 4.740 0.000 0.000 0.284 110 N C -0.661 174.738 175.510 -0.185 0.000 1.362 110 N CA 1.683 54.650 53.050 -0.138 0.000 1.051 110 N CB -1.333 37.162 38.487 0.013 0.000 1.477 110 N HN 0.379 nan 8.380 nan 0.000 0.484 111 L N -0.482 120.567 121.223 -0.291 0.000 4.661 111 L HA 0.098 4.438 4.340 0.000 0.000 0.223 111 L C -0.781 175.943 176.870 -0.243 0.000 1.100 111 L CA -0.646 54.067 54.840 -0.212 0.000 1.388 111 L CB -0.949 41.023 42.059 -0.143 0.000 1.753 111 L HN 0.554 nan 8.230 nan 0.000 0.697 112 Q N 0.000 119.650 119.800 -0.250 0.000 2.315 112 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 112 Q CA 0.000 55.671 55.803 -0.220 0.000 1.022 112 Q CB 0.000 28.595 28.738 -0.238 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481