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 1zzn_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.298 177.300 -0.003 0.000 1.155 4 P CA 0.000 63.103 63.100 0.005 0.000 0.800 4 P CB 0.000 31.703 31.700 0.005 0.000 0.726 5 E N 0.091 120.294 120.200 0.004 0.000 2.412 5 E HA 0.796 5.146 4.350 -0.000 0.000 0.255 5 E C -0.950 175.672 176.600 0.036 0.000 0.933 5 E CA -0.641 55.760 56.400 0.002 0.000 0.823 5 E CB 1.888 31.599 29.700 0.019 0.000 1.352 5 E HN -0.118 nan 8.360 nan 0.000 0.406 6 T N 0.079 114.688 114.554 0.092 0.000 2.821 6 T HA 0.331 4.681 4.350 -0.000 0.000 0.306 6 T C -1.258 173.681 174.700 0.397 0.000 1.313 6 T CA -1.172 61.045 62.100 0.195 0.000 1.012 6 T CB 1.165 70.150 68.868 0.194 0.000 1.298 6 T HN 0.550 nan 8.240 nan 0.000 0.502 7 R N 0.547 121.188 120.500 0.235 0.000 2.491 7 R HA 0.374 4.714 4.340 -0.000 0.000 0.283 7 R C -3.088 173.106 176.300 -0.177 0.000 1.072 7 R CA -2.336 53.816 56.100 0.087 0.000 1.048 7 R CB -1.308 29.001 30.300 0.014 0.000 0.983 7 R HN 0.276 nan 8.270 nan 0.000 0.450 8 P HA -0.150 nan 4.420 nan 0.000 0.270 8 P C -0.334 176.475 177.300 -0.819 0.000 1.167 8 P CA 0.891 63.276 63.100 -1.193 0.000 0.759 8 P CB 0.314 31.696 31.700 -0.529 0.000 0.777 9 N N 1.040 119.259 118.700 -0.801 0.000 3.186 9 N HA -0.022 4.717 4.740 -0.000 0.000 0.230 9 N C 0.132 175.652 175.510 0.017 0.000 1.062 9 N CA -0.315 52.608 53.050 -0.211 0.000 1.084 9 N CB 0.305 38.793 38.487 0.003 0.000 1.662 9 N HN 0.400 nan 8.380 nan 0.000 0.627 10 H N 1.260 120.387 119.070 0.095 0.000 2.568 10 H HA 0.039 4.595 4.556 -0.000 0.000 0.285 10 H C -0.159 175.350 175.328 0.301 0.000 1.048 10 H CA 1.140 57.307 56.048 0.200 0.000 1.197 10 H CB 0.385 30.222 29.762 0.124 0.000 1.343 10 H HN 0.369 nan 8.280 nan 0.000 0.614 11 T N 0.251 115.027 114.554 0.370 0.000 2.853 11 T HA 0.479 4.829 4.350 -0.000 0.000 0.311 11 T C -0.214 174.681 174.700 0.325 0.000 1.307 11 T CA -0.749 61.507 62.100 0.261 0.000 1.019 11 T CB 2.396 71.361 68.868 0.162 0.000 1.264 11 T HN 0.224 nan 8.240 nan 0.000 0.497 12 I N -0.274 120.424 120.570 0.213 0.000 2.785 12 I HA 0.770 4.940 4.170 -0.000 0.000 0.302 12 I C -1.608 174.546 176.117 0.062 0.000 1.069 12 I CA -1.325 60.095 61.300 0.201 0.000 1.045 12 I CB 2.129 40.232 38.000 0.170 0.000 1.236 12 I HN 0.691 nan 8.210 nan 0.000 0.429 13 Y N 6.083 126.321 120.300 -0.102 0.000 2.335 13 Y HA 0.735 5.285 4.550 -0.000 0.000 0.339 13 Y C -1.393 174.317 175.900 -0.318 0.000 0.987 13 Y CA -0.643 57.257 58.100 -0.334 0.000 1.140 13 Y CB 1.084 39.418 38.460 -0.209 0.000 1.173 13 Y HN 0.518 nan 8.280 nan 0.000 0.486 14 I N 7.101 127.188 120.570 -0.805 0.000 2.509 14 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 14 I C -0.758 174.885 176.117 -0.790 0.000 1.020 14 I CA -0.734 60.188 61.300 -0.630 0.000 1.088 14 I CB 1.710 39.406 38.000 -0.507 0.000 1.267 14 I HN 0.693 nan 8.210 nan 0.000 0.430 15 N N 3.835 122.226 118.700 -0.515 0.000 2.761 15 N HA 0.426 5.166 4.740 -0.000 0.000 0.283 15 N C -0.748 174.637 175.510 -0.209 0.000 1.377 15 N CA -0.976 51.837 53.050 -0.395 0.000 0.791 15 N CB 1.579 39.882 38.487 -0.307 0.000 1.540 15 N HN 0.689 nan 8.380 nan 0.000 0.539 16 N N -0.776 117.835 118.700 -0.147 0.000 2.422 16 N HA -0.191 4.549 4.740 -0.000 0.000 0.289 16 N C -1.703 173.757 175.510 -0.084 0.000 1.385 16 N CA 0.113 53.111 53.050 -0.087 0.000 0.639 16 N CB -0.545 37.908 38.487 -0.057 0.000 0.914 16 N HN 0.469 nan 8.380 nan 0.000 0.516 17 L N 1.859 123.035 121.223 -0.077 0.000 2.654 17 L HA 0.470 4.810 4.340 -0.000 0.000 0.257 17 L C -0.094 176.735 176.870 -0.068 0.000 1.093 17 L CA -0.799 54.003 54.840 -0.063 0.000 0.903 17 L CB 0.889 42.893 42.059 -0.092 0.000 1.520 17 L HN 0.268 nan 8.230 nan 0.000 0.402 18 N N 1.657 120.297 118.700 -0.100 0.000 3.083 18 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 18 N C 0.626 176.063 175.510 -0.122 0.000 1.163 18 N CA -0.112 52.879 53.050 -0.097 0.000 1.060 18 N CB 0.896 39.333 38.487 -0.083 0.000 1.345 18 N HN 0.692 nan 8.380 nan 0.000 0.515 19 E N 1.347 121.496 120.200 -0.085 0.000 2.279 19 E HA -0.273 4.077 4.350 -0.000 0.000 0.205 19 E C 0.666 177.229 176.600 -0.061 0.000 1.028 19 E CA 1.310 57.667 56.400 -0.071 0.000 0.830 19 E CB -0.111 29.561 29.700 -0.046 0.000 0.736 19 E HN 0.187 nan 8.360 nan 0.000 0.478 20 K N 1.527 121.896 120.400 -0.053 0.000 2.259 20 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 20 K C 1.700 178.280 176.600 -0.033 0.000 1.044 20 K CA 1.444 57.712 56.287 -0.032 0.000 0.931 20 K CB -0.987 31.503 32.500 -0.017 0.000 0.726 20 K HN 0.605 nan 8.250 nan 0.000 0.467 21 I N -1.192 119.336 120.570 -0.070 0.000 3.494 21 I HA -0.037 4.133 4.170 -0.000 0.000 0.266 21 I C -0.055 176.047 176.117 -0.024 0.000 1.264 21 I CA -0.341 60.925 61.300 -0.058 0.000 1.230 21 I CB 0.378 38.294 38.000 -0.141 0.000 1.420 21 I HN -0.110 nan 8.210 nan 0.000 0.675 22 K N 1.669 122.069 120.400 -0.000 0.000 2.213 22 K HA 0.178 4.498 4.320 -0.000 0.000 0.270 22 K C 0.514 177.121 176.600 0.011 0.000 1.002 22 K CA -0.638 55.654 56.287 0.008 0.000 0.868 22 K CB 2.183 34.695 32.500 0.020 0.000 1.093 22 K HN 0.540 nan 8.250 nan 0.000 0.454 23 K N 2.326 122.729 120.400 0.005 0.000 2.034 23 K HA -0.309 4.011 4.320 -0.000 0.000 0.214 23 K C 1.216 177.827 176.600 0.019 0.000 1.051 23 K CA 2.446 58.738 56.287 0.008 0.000 0.931 23 K CB -0.037 32.466 32.500 0.006 0.000 0.715 23 K HN 0.618 nan 8.250 nan 0.000 0.446 24 D N -0.053 120.357 120.400 0.018 0.000 2.104 24 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 24 D C 1.908 178.230 176.300 0.037 0.000 0.994 24 D CA 1.692 55.704 54.000 0.021 0.000 0.830 24 D CB 0.019 40.828 40.800 0.015 0.000 0.959 24 D HN 0.443 nan 8.370 nan 0.000 0.452 25 E N -0.561 119.664 120.200 0.043 0.000 2.001 25 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 25 E C 2.159 178.818 176.600 0.098 0.000 1.002 25 E CA 0.978 57.418 56.400 0.067 0.000 0.819 25 E CB -0.385 29.354 29.700 0.066 0.000 0.769 25 E HN 0.253 nan 8.360 nan 0.000 0.454 26 L N 1.575 122.849 121.223 0.085 0.000 2.089 26 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 26 L C 2.059 179.014 176.870 0.141 0.000 1.079 26 L CA 1.962 56.876 54.840 0.122 0.000 0.758 26 L CB -0.411 41.681 42.059 0.055 0.000 0.891 26 L HN 0.109 nan 8.230 nan 0.000 0.433 27 K N -0.198 120.257 120.400 0.092 0.000 2.103 27 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 27 K C 1.962 178.647 176.600 0.143 0.000 1.048 27 K CA 2.097 58.438 56.287 0.091 0.000 0.930 27 K CB -0.170 32.360 32.500 0.050 0.000 0.716 27 K HN 0.599 nan 8.250 nan 0.000 0.444 28 K N 0.299 120.785 120.400 0.143 0.000 2.186 28 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 28 K C 1.577 178.323 176.600 0.243 0.000 1.052 28 K CA 1.273 57.670 56.287 0.184 0.000 0.965 28 K CB -0.054 32.516 32.500 0.116 0.000 0.746 28 K HN -0.047 nan 8.250 nan 0.000 0.457 29 S N 0.613 116.465 115.700 0.253 0.000 3.009 29 S HA 0.146 4.616 4.470 -0.000 0.000 0.243 29 S C 0.969 175.841 174.600 0.453 0.000 1.012 29 S CA -0.058 58.343 58.200 0.335 0.000 1.113 29 S CB -0.619 62.817 63.200 0.393 0.000 0.827 29 S HN 0.428 nan 8.310 nan 0.000 0.495 30 L N -1.794 119.643 121.223 0.357 0.000 2.304 30 L HA 0.159 4.499 4.340 -0.000 0.000 0.247 30 L C 1.854 178.902 176.870 0.297 0.000 1.110 30 L CA 0.380 55.455 54.840 0.392 0.000 1.249 30 L CB -0.775 41.485 42.059 0.336 0.000 2.495 30 L HN 0.411 nan 8.230 nan 0.000 0.543 31 H N 1.928 121.095 119.070 0.161 0.000 2.383 31 H HA -0.291 4.265 4.556 -0.000 0.000 0.286 31 H C 1.608 176.999 175.328 0.104 0.000 1.126 31 H CA 2.758 58.868 56.048 0.104 0.000 1.182 31 H CB 0.173 29.982 29.762 0.077 0.000 1.352 31 H HN 0.409 nan 8.280 nan 0.000 0.480 32 A N -1.148 121.582 122.820 -0.149 0.000 2.192 32 A HA 0.227 4.546 4.320 -0.000 0.000 0.208 32 A C 2.066 179.638 177.584 -0.020 0.000 1.220 32 A CA 0.385 52.301 52.037 -0.201 0.000 0.900 32 A CB -0.019 18.897 19.000 -0.140 0.000 0.937 32 A HN 0.283 nan 8.150 nan 0.000 0.487 33 I N -0.975 119.642 120.570 0.079 0.000 2.423 33 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 33 I C 0.515 176.577 176.117 -0.092 0.000 1.151 33 I CA 1.393 62.721 61.300 0.047 0.000 1.421 33 I CB -0.419 37.690 38.000 0.182 0.000 1.079 33 I HN 0.299 nan 8.210 nan 0.000 0.431 34 F N -0.591 119.434 119.950 0.125 0.000 2.831 34 F HA 0.427 4.954 4.527 -0.000 0.000 0.355 34 F C 0.598 176.372 175.800 -0.042 0.000 1.341 34 F CA -0.254 57.854 58.000 0.180 0.000 1.201 34 F CB 0.571 39.677 39.000 0.177 0.000 1.058 34 F HN -0.221 nan 8.300 nan 0.000 0.514 35 S N 0.632 116.264 115.700 -0.114 0.000 2.612 35 S HA 0.410 4.880 4.470 -0.000 0.000 0.167 35 S C 0.022 174.454 174.600 -0.280 0.000 0.961 35 S CA -0.424 57.566 58.200 -0.351 0.000 1.085 35 S CB 0.018 63.108 63.200 -0.185 0.000 1.477 35 S HN 0.541 nan 8.310 nan 0.000 0.413 36 R N 1.488 121.789 120.500 -0.332 0.000 2.519 36 R HA 0.261 4.601 4.340 -0.000 0.000 0.375 36 R C -0.013 176.392 176.300 0.176 0.000 0.926 36 R CA 0.149 56.265 56.100 0.027 0.000 1.166 36 R CB 0.264 30.671 30.300 0.177 0.000 1.626 36 R HN 0.547 nan 8.270 nan 0.000 0.529 37 F N -2.439 117.522 119.950 0.017 0.000 2.925 37 F HA 0.605 5.132 4.527 -0.000 0.000 0.359 37 F C 0.501 176.299 175.800 -0.004 0.000 1.038 37 F CA -0.572 57.425 58.000 -0.005 0.000 1.130 37 F CB 0.749 39.731 39.000 -0.029 0.000 1.093 37 F HN -0.087 nan 8.300 nan 0.000 0.561 38 G N 0.621 109.238 108.800 -0.306 0.000 2.601 38 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 38 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 38 G C -1.947 172.899 174.900 -0.090 0.000 1.456 38 G CA -0.789 44.226 45.100 -0.141 0.000 0.804 38 G HN 0.200 nan 8.290 nan 0.000 0.499 39 Q N -1.188 118.628 119.800 0.026 0.000 2.841 39 Q HA 0.457 4.797 4.340 -0.000 0.000 0.198 39 Q C -0.371 175.714 176.000 0.142 0.000 1.135 39 Q CA 0.214 56.054 55.803 0.061 0.000 1.167 39 Q CB 0.502 29.281 28.738 0.068 0.000 1.288 39 Q HN 0.693 nan 8.270 nan 0.000 0.670 40 I N -1.406 119.223 120.570 0.097 0.000 2.913 40 I HA 0.233 4.403 4.170 -0.000 0.000 0.302 40 I C -0.588 175.553 176.117 0.040 0.000 1.246 40 I CA -0.730 60.608 61.300 0.064 0.000 1.010 40 I CB 1.180 39.198 38.000 0.030 0.000 1.259 40 I HN 0.657 nan 8.210 nan 0.000 0.434 41 L N 0.995 122.216 121.223 -0.003 0.000 2.526 41 L HA 0.628 4.968 4.340 -0.000 0.000 0.210 41 L C -0.495 176.370 176.870 -0.008 0.000 1.048 41 L CA 1.307 56.146 54.840 -0.002 0.000 0.852 41 L CB 0.278 42.329 42.059 -0.012 0.000 1.128 41 L HN 0.867 nan 8.230 nan 0.000 0.482 42 D N -1.234 119.148 120.400 -0.031 0.000 2.706 42 D HA 0.222 4.862 4.640 -0.000 0.000 0.229 42 D C -1.383 174.897 176.300 -0.034 0.000 1.145 42 D CA -0.201 53.787 54.000 -0.019 0.000 0.746 42 D CB 0.877 41.666 40.800 -0.018 0.000 2.093 42 D HN -0.044 nan 8.370 nan 0.000 0.473 43 I N 3.760 124.322 120.570 -0.013 0.000 2.325 43 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 43 I C -0.032 176.095 176.117 0.018 0.000 1.128 43 I CA -0.485 60.804 61.300 -0.019 0.000 1.261 43 I CB 0.098 38.091 38.000 -0.011 0.000 1.529 43 I HN 0.269 nan 8.210 nan 0.000 0.557 44 L N 4.142 125.392 121.223 0.045 0.000 2.540 44 L HA 0.231 4.571 4.340 -0.000 0.000 0.276 44 L C 0.278 177.224 176.870 0.126 0.000 1.212 44 L CA 0.476 55.354 54.840 0.063 0.000 0.893 44 L CB 0.010 42.084 42.059 0.025 0.000 1.138 44 L HN 0.116 nan 8.230 nan 0.000 0.491 45 V N 2.067 122.028 119.914 0.077 0.000 3.147 45 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 45 V C -0.212 175.913 176.094 0.051 0.000 1.209 45 V CA -0.649 61.692 62.300 0.068 0.000 1.023 45 V CB 2.317 34.147 31.823 0.012 0.000 1.059 45 V HN 0.863 nan 8.190 nan 0.000 0.435 46 S N 0.794 116.522 115.700 0.047 0.000 2.661 46 S HA 0.639 5.109 4.470 -0.000 0.000 0.285 46 S C -0.144 174.465 174.600 0.014 0.000 1.138 46 S CA -0.727 57.493 58.200 0.033 0.000 0.855 46 S CB 2.064 65.292 63.200 0.048 0.000 1.136 46 S HN 0.694 nan 8.310 nan 0.000 0.484 47 R N 0.944 121.449 120.500 0.009 0.000 2.437 47 R HA 0.236 4.576 4.340 -0.000 0.000 0.257 47 R C 0.619 176.922 176.300 0.005 0.000 0.927 47 R CA -0.113 55.987 56.100 0.001 0.000 1.078 47 R CB -0.092 30.207 30.300 -0.002 0.000 1.161 47 R HN 0.539 nan 8.270 nan 0.000 0.529 48 S N 1.417 117.124 115.700 0.013 0.000 2.563 48 S HA -0.040 4.430 4.470 -0.000 0.000 0.284 48 S C 1.310 175.918 174.600 0.014 0.000 1.331 48 S CA -0.447 57.762 58.200 0.015 0.000 1.047 48 S CB 0.572 63.785 63.200 0.022 0.000 0.859 48 S HN 0.267 nan 8.310 nan 0.000 0.514 49 L N 2.931 124.161 121.223 0.012 0.000 2.651 49 L HA 0.064 4.404 4.340 -0.000 0.000 0.236 49 L C 1.397 178.278 176.870 0.018 0.000 1.173 49 L CA 1.684 56.531 54.840 0.011 0.000 0.843 49 L CB -0.443 41.622 42.059 0.010 0.000 0.964 49 L HN 0.537 nan 8.230 nan 0.000 0.454 50 K N -1.851 118.565 120.400 0.027 0.000 2.354 50 K HA 0.278 4.598 4.320 -0.000 0.000 0.210 50 K C 1.609 178.242 176.600 0.056 0.000 1.184 50 K CA 0.850 57.161 56.287 0.041 0.000 0.880 50 K CB -0.145 32.382 32.500 0.044 0.000 1.328 50 K HN 0.070 nan 8.250 nan 0.000 0.466 51 M N 1.977 121.614 119.600 0.062 0.000 2.492 51 M HA 0.071 4.551 4.480 -0.000 0.000 0.262 51 M C 0.261 176.578 176.300 0.029 0.000 1.090 51 M CA 0.372 55.721 55.300 0.081 0.000 1.110 51 M CB -0.881 31.784 32.600 0.107 0.000 1.407 51 M HN 0.040 nan 8.290 nan 0.000 0.470 52 R N 0.776 121.283 120.500 0.011 0.000 2.698 52 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 52 R C 0.876 177.153 176.300 -0.039 0.000 1.026 52 R CA 0.841 56.932 56.100 -0.014 0.000 1.102 52 R CB -0.354 29.939 30.300 -0.011 0.000 0.978 52 R HN 0.356 nan 8.270 nan 0.000 0.436 53 G N 0.930 109.690 108.800 -0.066 0.000 2.143 53 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 53 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 53 G C -0.433 174.368 174.900 -0.165 0.000 0.991 53 G CA 0.529 45.571 45.100 -0.097 0.000 0.689 53 G HN 0.694 nan 8.290 nan 0.000 0.522 54 Q N -1.485 118.199 119.800 -0.192 0.000 2.482 54 Q HA 0.786 5.126 4.340 -0.000 0.000 0.286 54 Q C -0.349 175.446 176.000 -0.341 0.000 1.007 54 Q CA -0.145 55.441 55.803 -0.362 0.000 0.801 54 Q CB 2.148 30.636 28.738 -0.418 0.000 1.455 54 Q HN 1.257 nan 8.270 nan 0.000 0.398 55 A N 0.656 123.145 122.820 -0.552 0.000 2.593 55 A HA 0.885 5.205 4.320 -0.000 0.000 0.290 55 A C -1.919 175.259 177.584 -0.678 0.000 1.126 55 A CA -0.562 51.237 52.037 -0.397 0.000 0.695 55 A CB 1.172 20.003 19.000 -0.281 0.000 1.290 55 A HN 0.526 nan 8.150 nan 0.000 0.414 56 F N 0.923 120.767 119.950 -0.176 0.000 2.552 56 F HA 0.384 4.911 4.527 -0.000 0.000 0.369 56 F C 0.015 175.686 175.800 -0.215 0.000 1.112 56 F CA -0.544 57.367 58.000 -0.147 0.000 1.129 56 F CB 1.733 40.697 39.000 -0.059 0.000 1.360 56 F HN 0.256 nan 8.300 nan 0.000 0.473 57 V N 4.929 124.696 119.914 -0.244 0.000 2.485 57 V HA 0.073 4.193 4.120 -0.000 0.000 0.287 57 V C 0.477 176.276 176.094 -0.491 0.000 1.022 57 V CA 0.167 62.205 62.300 -0.438 0.000 1.067 57 V CB 0.130 31.541 31.823 -0.687 0.000 0.967 57 V HN 0.460 nan 8.190 nan 0.000 0.479 58 I N 5.588 125.893 120.570 -0.441 0.000 2.404 58 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 58 I C -0.243 175.609 176.117 -0.442 0.000 0.992 58 I CA -0.170 60.930 61.300 -0.333 0.000 1.149 58 I CB 1.428 39.364 38.000 -0.107 0.000 1.315 58 I HN 0.414 nan 8.210 nan 0.000 0.446 59 F N 4.059 124.074 119.950 0.108 0.000 2.690 59 F HA 0.466 4.993 4.527 -0.000 0.000 0.332 59 F C 1.258 177.112 175.800 0.091 0.000 1.215 59 F CA -0.461 57.599 58.000 0.100 0.000 1.086 59 F CB 0.140 39.229 39.000 0.149 0.000 1.828 59 F HN 0.251 nan 8.300 nan 0.000 0.519 60 K N -1.036 119.586 120.400 0.369 0.000 2.603 60 K HA 0.206 4.526 4.320 -0.000 0.000 0.205 60 K C -0.589 176.168 176.600 0.261 0.000 1.500 60 K CA 0.490 56.875 56.287 0.163 0.000 1.059 60 K CB 0.510 33.069 32.500 0.098 0.000 1.416 60 K HN 0.256 nan 8.250 nan 0.000 0.562 61 E N 0.981 121.393 120.200 0.354 0.000 2.171 61 E HA 0.157 4.507 4.350 -0.000 0.000 0.271 61 E C 0.829 177.544 176.600 0.190 0.000 0.916 61 E CA -0.274 56.322 56.400 0.325 0.000 0.774 61 E CB 2.020 31.810 29.700 0.151 0.000 1.128 61 E HN -0.110 nan 8.360 nan 0.000 0.403 62 V N 2.791 122.667 119.914 -0.065 0.000 2.250 62 V HA -0.357 3.763 4.120 -0.000 0.000 0.253 62 V C 2.039 178.090 176.094 -0.071 0.000 1.065 62 V CA 2.354 64.489 62.300 -0.275 0.000 1.039 62 V CB -0.622 31.008 31.823 -0.323 0.000 0.647 62 V HN 0.586 nan 8.190 nan 0.000 0.446 63 S N 0.374 116.055 115.700 -0.031 0.000 2.369 63 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 63 S C 2.157 176.733 174.600 -0.040 0.000 1.043 63 S CA 1.922 60.117 58.200 -0.009 0.000 1.074 63 S CB -0.606 62.602 63.200 0.013 0.000 0.962 63 S HN 0.674 nan 8.310 nan 0.000 0.433 64 S N 1.785 117.436 115.700 -0.082 0.000 2.413 64 S HA -0.223 4.246 4.470 -0.000 0.000 0.237 64 S C 2.054 176.273 174.600 -0.634 0.000 1.044 64 S CA 1.266 59.327 58.200 -0.232 0.000 1.024 64 S CB -0.573 62.420 63.200 -0.344 0.000 0.829 64 S HN 0.656 nan 8.310 nan 0.000 0.475 65 A N 1.119 123.612 122.820 -0.545 0.000 1.871 65 A HA 0.036 4.356 4.320 -0.000 0.000 0.211 65 A C 2.330 179.958 177.584 0.074 0.000 1.207 65 A CA 1.481 53.368 52.037 -0.251 0.000 0.620 65 A CB -1.317 17.882 19.000 0.332 0.000 0.860 65 A HN 0.416 nan 8.150 nan 0.000 0.450 66 T N 0.898 115.560 114.554 0.181 0.000 2.685 66 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 66 T C 1.911 176.611 174.700 0.001 0.000 1.034 66 T CA 2.032 64.253 62.100 0.202 0.000 1.149 66 T CB -0.463 68.493 68.868 0.146 0.000 0.860 66 T HN 0.683 nan 8.240 nan 0.000 0.449 67 N N 1.162 119.829 118.700 -0.054 0.000 2.132 67 N HA 0.037 4.777 4.740 -0.000 0.000 0.187 67 N C 2.066 177.445 175.510 -0.217 0.000 1.038 67 N CA 1.553 54.509 53.050 -0.156 0.000 0.846 67 N CB -0.694 37.670 38.487 -0.205 0.000 1.012 67 N HN 0.276 nan 8.380 nan 0.000 0.429 68 A N 0.855 123.588 122.820 -0.145 0.000 1.915 68 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 68 A C 2.144 179.773 177.584 0.075 0.000 1.198 68 A CA 1.883 53.972 52.037 0.087 0.000 0.647 68 A CB -1.360 17.939 19.000 0.499 0.000 0.825 68 A HN 0.488 nan 8.150 nan 0.000 0.456 69 L N -1.174 120.036 121.223 -0.021 0.000 2.351 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 69 L C 2.157 178.977 176.870 -0.084 0.000 1.127 69 L CA 2.091 56.860 54.840 -0.119 0.000 0.786 69 L CB -0.296 41.522 42.059 -0.401 0.000 0.914 69 L HN 0.440 nan 8.230 nan 0.000 0.443 70 R N -2.907 117.542 120.500 -0.084 0.000 2.302 70 R HA 0.165 4.505 4.340 -0.000 0.000 0.187 70 R C 1.894 178.144 176.300 -0.085 0.000 0.904 70 R CA 0.711 56.765 56.100 -0.076 0.000 1.105 70 R CB -0.380 29.867 30.300 -0.089 0.000 1.239 70 R HN 0.199 nan 8.270 nan 0.000 0.620 71 S N 0.312 115.908 115.700 -0.174 0.000 2.693 71 S HA -0.008 4.462 4.470 -0.000 0.000 0.243 71 S C 1.050 175.566 174.600 -0.139 0.000 0.973 71 S CA 0.918 58.979 58.200 -0.231 0.000 0.969 71 S CB 0.095 63.004 63.200 -0.486 0.000 0.771 71 S HN 0.177 nan 8.310 nan 0.000 0.542 72 M N -0.662 118.937 119.600 -0.003 0.000 1.969 72 M HA 0.252 4.732 4.480 -0.000 0.000 0.407 72 M C 0.235 176.669 176.300 0.223 0.000 0.823 72 M CA -0.058 55.317 55.300 0.125 0.000 1.155 72 M CB -0.515 32.227 32.600 0.235 0.000 2.327 72 M HN 0.256 nan 8.290 nan 0.000 0.799 73 Q N 1.074 120.957 119.800 0.139 0.000 2.539 73 Q HA 0.324 4.664 4.340 -0.000 0.000 0.268 73 Q C 1.396 177.476 176.000 0.134 0.000 1.109 73 Q CA 2.299 58.171 55.803 0.114 0.000 0.968 73 Q CB 0.149 28.912 28.738 0.042 0.000 1.309 73 Q HN 0.585 nan 8.270 nan 0.000 0.497 74 G N 1.787 110.647 108.800 0.099 0.000 2.243 74 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.276 74 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.276 74 G C -0.113 174.885 174.900 0.163 0.000 0.997 74 G CA 0.688 45.846 45.100 0.097 0.000 0.693 74 G HN 0.680 nan 8.290 nan 0.000 0.529 75 F N 2.245 122.232 119.950 0.062 0.000 2.444 75 F HA 0.587 5.114 4.527 -0.000 0.000 0.360 75 F C -2.116 173.762 175.800 0.131 0.000 1.106 75 F CA -3.861 54.188 58.000 0.081 0.000 1.170 75 F CB 0.984 40.030 39.000 0.077 0.000 1.113 75 F HN -0.129 nan 8.300 nan 0.000 0.521 76 P HA -0.038 nan 4.420 nan 0.000 0.258 76 P C -0.917 176.002 177.300 -0.635 0.000 1.214 76 P CA 0.444 63.392 63.100 -0.253 0.000 0.872 76 P CB -0.365 31.339 31.700 0.008 0.000 0.890 77 F N 4.205 123.712 119.950 -0.738 0.000 2.427 77 F HA 0.237 4.764 4.527 0.000 0.000 0.352 77 F C 0.550 176.355 175.800 0.008 0.000 1.100 77 F CA -0.253 57.470 58.000 -0.462 0.000 1.191 77 F CB -0.073 38.785 39.000 -0.237 0.000 1.128 77 F HN 0.365 nan 8.300 nan 0.000 0.533 78 Y N 5.139 125.221 120.300 -0.363 0.000 3.001 78 Y HA -0.319 4.231 4.550 -0.000 0.000 0.199 78 Y C 0.829 176.667 175.900 -0.102 0.000 1.320 78 Y CA 0.664 58.633 58.100 -0.219 0.000 0.974 78 Y CB -1.356 36.995 38.460 -0.181 0.000 1.291 78 Y HN 0.674 nan 8.280 nan 0.000 0.465 79 D N -0.550 119.857 120.400 0.011 0.000 2.882 79 D HA -0.243 4.397 4.640 -0.000 0.000 0.229 79 D C 0.302 176.619 176.300 0.029 0.000 1.167 79 D CA 1.809 55.820 54.000 0.018 0.000 0.759 79 D CB -0.362 40.448 40.800 0.016 0.000 1.088 79 D HN 0.663 nan 8.370 nan 0.000 0.425 80 K N -0.229 120.188 120.400 0.028 0.000 2.513 80 K HA 0.388 4.708 4.320 -0.000 0.000 0.251 80 K C -2.608 173.985 176.600 -0.011 0.000 0.939 80 K CA -1.699 54.600 56.287 0.020 0.000 0.793 80 K CB 2.586 35.108 32.500 0.036 0.000 1.241 80 K HN -0.340 nan 8.250 nan 0.000 0.431 81 P HA -0.030 nan 4.420 nan 0.000 0.288 81 P C -0.821 176.447 177.300 -0.054 0.000 1.320 81 P CA 0.043 63.127 63.100 -0.027 0.000 0.862 81 P CB 0.343 32.041 31.700 -0.002 0.000 1.369 82 M N -1.857 117.721 119.600 -0.038 0.000 2.490 82 M HA 0.375 4.855 4.480 -0.000 0.000 0.286 82 M C -1.874 174.409 176.300 -0.029 0.000 1.185 82 M CA -0.450 54.817 55.300 -0.054 0.000 0.912 82 M CB 1.860 34.426 32.600 -0.058 0.000 1.744 82 M HN 0.061 nan 8.290 nan 0.000 0.494 83 R N 4.187 124.652 120.500 -0.059 0.000 2.538 83 R HA 0.746 5.086 4.340 -0.000 0.000 0.292 83 R C -1.527 174.738 176.300 -0.059 0.000 1.008 83 R CA -0.589 55.490 56.100 -0.034 0.000 0.896 83 R CB 2.210 32.500 30.300 -0.017 0.000 1.187 83 R HN 0.685 nan 8.270 nan 0.000 0.440 84 I N 1.300 121.859 120.570 -0.018 0.000 3.206 84 I HA 0.488 4.658 4.170 -0.000 0.000 0.313 84 I C -0.624 175.511 176.117 0.030 0.000 1.103 84 I CA -1.042 60.245 61.300 -0.021 0.000 0.985 84 I CB 2.481 40.461 38.000 -0.034 0.000 1.240 84 I HN 0.410 nan 8.210 nan 0.000 0.464 85 Q N 1.331 121.160 119.800 0.049 0.000 2.599 85 Q HA 0.275 4.614 4.340 -0.000 0.000 0.248 85 Q C -1.779 174.288 176.000 0.113 0.000 0.964 85 Q CA -0.744 55.090 55.803 0.051 0.000 1.011 85 Q CB 1.979 30.775 28.738 0.097 0.000 1.592 85 Q HN 0.335 nan 8.270 nan 0.000 0.443 86 Y N 0.979 121.331 120.300 0.086 0.000 2.861 86 Y HA 0.114 4.664 4.550 -0.000 0.000 0.344 86 Y C 0.961 176.920 175.900 0.098 0.000 1.272 86 Y CA 0.951 59.110 58.100 0.099 0.000 1.502 86 Y CB 0.302 38.803 38.460 0.069 0.000 1.333 86 Y HN 0.674 nan 8.280 nan 0.000 0.634 87 A N 3.136 126.149 122.820 0.322 0.000 2.425 87 A HA 0.171 4.491 4.320 -0.000 0.000 0.242 87 A C 1.036 178.702 177.584 0.137 0.000 1.077 87 A CA -0.404 51.775 52.037 0.235 0.000 0.781 87 A CB 0.299 19.457 19.000 0.264 0.000 1.020 87 A HN 0.917 nan 8.150 nan 0.000 0.494 88 K N -0.354 120.093 120.400 0.079 0.000 2.305 88 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 88 K C 0.002 176.619 176.600 0.028 0.000 1.047 88 K CA 1.353 57.660 56.287 0.033 0.000 0.976 88 K CB 0.157 32.653 32.500 -0.007 0.000 0.765 88 K HN 0.833 nan 8.250 nan 0.000 0.474 89 T N -0.603 113.975 114.554 0.040 0.000 3.008 89 T HA 0.170 4.520 4.350 -0.000 0.000 0.328 89 T C -0.839 173.877 174.700 0.027 0.000 1.020 89 T CA -1.015 61.097 62.100 0.019 0.000 1.043 89 T CB 0.921 69.787 68.868 -0.003 0.000 1.010 89 T HN -0.111 nan 8.240 nan 0.000 0.466 90 D N 3.729 124.150 120.400 0.035 0.000 2.660 90 D HA -0.018 4.622 4.640 -0.000 0.000 0.253 90 D C 0.529 176.844 176.300 0.025 0.000 1.256 90 D CA 0.917 54.949 54.000 0.053 0.000 0.914 90 D CB 0.407 41.244 40.800 0.062 0.000 1.137 90 D HN 0.686 nan 8.370 nan 0.000 0.542 91 S N 2.564 118.276 115.700 0.020 0.000 2.657 91 S HA -0.198 4.272 4.470 -0.000 0.000 0.318 91 S C 0.720 175.301 174.600 -0.032 0.000 1.244 91 S CA 0.000 58.184 58.200 -0.026 0.000 1.024 91 S CB 0.330 63.519 63.200 -0.019 0.000 0.714 91 S HN 0.396 nan 8.310 nan 0.000 0.478 92 D N 1.016 121.384 120.400 -0.054 0.000 2.488 92 D HA 0.055 4.695 4.640 -0.000 0.000 0.260 92 D C 0.989 177.266 176.300 -0.038 0.000 1.273 92 D CA 0.421 54.394 54.000 -0.045 0.000 0.912 92 D CB -0.144 40.623 40.800 -0.055 0.000 0.982 92 D HN 0.403 nan 8.370 nan 0.000 0.492 93 I N -1.829 118.721 120.570 -0.033 0.000 4.228 93 I HA 0.037 4.207 4.170 -0.000 0.000 0.298 93 I C 1.606 177.703 176.117 -0.034 0.000 1.206 93 I CA 0.012 61.293 61.300 -0.033 0.000 1.322 93 I CB -0.468 37.512 38.000 -0.033 0.000 1.411 93 I HN -0.053 nan 8.210 nan 0.000 0.454 94 I N 2.420 122.972 120.570 -0.031 0.000 2.405 94 I HA 0.094 4.264 4.170 -0.000 0.000 0.236 94 I C 2.797 178.902 176.117 -0.020 0.000 1.071 94 I CA 1.619 62.894 61.300 -0.042 0.000 1.398 94 I CB -1.387 36.594 38.000 -0.032 0.000 1.162 94 I HN 0.096 nan 8.210 nan 0.000 0.432 95 A N 0.810 123.628 122.820 -0.003 0.000 2.186 95 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 95 A C 2.341 179.919 177.584 -0.010 0.000 1.159 95 A CA 1.589 53.625 52.037 -0.000 0.000 0.680 95 A CB -0.673 18.328 19.000 0.002 0.000 0.787 95 A HN 0.464 nan 8.150 nan 0.000 0.467 96 K N -0.006 120.383 120.400 -0.017 0.000 2.007 96 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 96 K C 2.111 178.700 176.600 -0.018 0.000 1.047 96 K CA 1.685 57.960 56.287 -0.020 0.000 0.937 96 K CB -0.311 32.175 32.500 -0.025 0.000 0.718 96 K HN 0.665 nan 8.250 nan 0.000 0.438 97 M N 0.768 120.355 119.600 -0.022 0.000 2.094 97 M HA 0.077 4.557 4.480 -0.000 0.000 0.256 97 M C 0.830 177.121 176.300 -0.016 0.000 1.096 97 M CA 0.714 56.001 55.300 -0.020 0.000 1.133 97 M CB -0.729 31.855 32.600 -0.027 0.000 1.284 97 M HN -0.234 nan 8.290 nan 0.000 0.424 98 K N 0.000 120.389 120.400 -0.018 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 98 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543