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 3jyw_1_W DATA FIRST_RESID 9 DATA SEQUENCE TREYTINLHK RLHGVSFKKR APRAVKEIKK FAKLHMGTDD VRLAPELNQA DATA SEQUENCE IWKRGVKGVE YRLRLRISRK RNEEEDAKN 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.645 174.700 -0.091 0.000 1.109 9 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 9 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 10 R N 0.800 121.194 120.500 -0.176 0.000 2.787 10 R HA 0.695 5.035 4.340 0.000 0.000 0.271 10 R C -0.923 175.196 176.300 -0.301 0.000 0.993 10 R CA -0.982 54.908 56.100 -0.351 0.000 0.993 10 R CB 1.471 31.290 30.300 -0.801 0.000 1.155 10 R HN 0.625 nan 8.270 nan 0.000 0.486 11 E N 1.108 121.152 120.200 -0.260 0.000 2.109 11 E HA 0.254 4.604 4.350 0.000 0.000 0.278 11 E C -1.333 175.180 176.600 -0.144 0.000 0.954 11 E CA -0.182 56.138 56.400 -0.134 0.000 0.779 11 E CB 0.807 30.465 29.700 -0.071 0.000 1.093 11 E HN 0.269 nan 8.360 nan 0.000 0.401 12 Y N 0.609 120.907 120.300 -0.003 0.000 2.602 12 Y HA 0.493 5.043 4.550 0.000 0.000 0.330 12 Y C 0.473 176.339 175.900 -0.057 0.000 1.114 12 Y CA -0.919 57.183 58.100 0.003 0.000 1.182 12 Y CB 1.802 40.277 38.460 0.025 0.000 1.305 12 Y HN 0.285 nan 8.280 nan 0.000 0.502 13 T N 3.766 118.433 114.554 0.188 0.000 2.902 13 T HA 0.547 4.897 4.350 0.000 0.000 0.283 13 T C -0.814 173.773 174.700 -0.188 0.000 1.009 13 T CA -0.500 61.607 62.100 0.011 0.000 1.051 13 T CB 0.595 69.486 68.868 0.039 0.000 0.999 13 T HN 0.195 nan 8.240 nan 0.000 0.474 14 I N 3.591 124.003 120.570 -0.263 0.000 2.448 14 I HA 0.309 4.479 4.170 0.000 0.000 0.281 14 I C -0.427 175.566 176.117 -0.206 0.000 1.027 14 I CA -0.875 60.190 61.300 -0.392 0.000 1.111 14 I CB 1.132 38.852 38.000 -0.467 0.000 1.236 14 I HN 0.495 nan 8.210 nan 0.000 0.452 15 N N 7.053 125.634 118.700 -0.197 0.000 2.419 15 N HA 0.372 5.112 4.740 0.000 0.000 0.264 15 N C -0.227 175.121 175.510 -0.270 0.000 1.031 15 N CA -0.247 52.624 53.050 -0.298 0.000 0.951 15 N CB 2.286 40.428 38.487 -0.575 0.000 1.101 15 N HN 0.494 nan 8.380 nan 0.000 0.488 16 L N 3.312 124.482 121.223 -0.088 0.000 2.589 16 L HA 0.272 4.612 4.340 0.000 0.000 0.244 16 L C 0.956 177.958 176.870 0.221 0.000 1.159 16 L CA -0.174 54.682 54.840 0.027 0.000 1.074 16 L CB -0.155 41.929 42.059 0.042 0.000 1.391 16 L HN 0.605 nan 8.230 nan 0.000 0.423 17 H N -0.123 118.945 119.070 -0.003 0.000 2.320 17 H HA 0.205 4.761 4.556 0.000 0.000 0.318 17 H C 0.378 175.296 175.328 -0.683 0.000 1.098 17 H CA -0.385 55.576 56.048 -0.145 0.000 1.569 17 H CB 0.492 30.256 29.762 0.003 0.000 1.506 17 H HN 0.257 nan 8.280 nan 0.000 0.632 18 K N 1.186 121.382 120.400 -0.340 0.000 2.237 18 K HA 0.162 4.482 4.320 0.000 0.000 0.270 18 K C 0.151 176.640 176.600 -0.186 0.000 1.015 18 K CA -0.039 56.035 56.287 -0.356 0.000 0.949 18 K CB 1.029 33.512 32.500 -0.028 0.000 0.976 18 K HN 0.347 nan 8.250 nan 0.000 0.472 19 R N 0.117 120.543 120.500 -0.122 0.000 3.653 19 R HA -0.207 4.133 4.340 0.000 0.000 0.485 19 R C 0.575 176.836 176.300 -0.065 0.000 0.840 19 R CA 0.749 56.814 56.100 -0.058 0.000 1.409 19 R CB -1.473 28.809 30.300 -0.031 0.000 2.089 19 R HN 0.403 nan 8.270 nan 0.000 0.482 20 L N -0.619 120.534 121.223 -0.116 0.000 2.672 20 L HA 0.194 4.534 4.340 0.000 0.000 0.236 20 L C 2.086 178.964 176.870 0.015 0.000 1.092 20 L CA 0.641 55.454 54.840 -0.045 0.000 0.887 20 L CB -0.206 41.865 42.059 0.020 0.000 1.168 20 L HN 0.151 nan 8.230 nan 0.000 0.502 21 H N 0.239 119.347 119.070 0.063 0.000 2.261 21 H HA 0.101 4.657 4.556 0.000 0.000 0.301 21 H C 1.310 176.645 175.328 0.011 0.000 1.067 21 H CA 1.108 57.192 56.048 0.059 0.000 1.297 21 H CB -0.581 29.216 29.762 0.058 0.000 1.377 21 H HN 0.208 nan 8.280 nan 0.000 0.492 22 G N 1.179 110.060 108.800 0.135 0.000 3.058 22 G HA2 0.433 4.393 3.960 0.000 0.000 0.316 22 G HA3 0.433 4.393 3.960 0.000 0.000 0.316 22 G C -0.822 174.051 174.900 -0.045 0.000 0.951 22 G CA 0.037 45.156 45.100 0.032 0.000 1.535 22 G HN 0.227 nan 8.290 nan 0.000 0.500 23 V N 1.100 120.922 119.914 -0.153 0.000 3.147 23 V HA 0.642 4.762 4.120 0.000 0.000 0.299 23 V C 0.173 176.010 176.094 -0.428 0.000 1.302 23 V CA -0.765 61.419 62.300 -0.194 0.000 1.015 23 V CB 2.041 33.793 31.823 -0.118 0.000 1.086 23 V HN 0.613 nan 8.190 nan 0.000 0.437 24 S N 2.681 118.157 115.700 -0.374 0.000 2.563 24 S HA 0.213 4.683 4.470 0.000 0.000 0.284 24 S C 0.694 174.981 174.600 -0.520 0.000 1.331 24 S CA 0.483 58.393 58.200 -0.483 0.000 1.047 24 S CB 0.155 63.259 63.200 -0.160 0.000 0.859 24 S HN 0.516 nan 8.310 nan 0.000 0.514 25 F N 2.641 122.604 119.950 0.023 0.000 2.118 25 F HA 0.181 4.708 4.527 -0.000 0.000 0.293 25 F C 2.383 178.185 175.800 0.004 0.000 1.102 25 F CA 0.880 58.893 58.000 0.022 0.000 1.247 25 F CB -0.317 38.696 39.000 0.020 0.000 1.017 25 F HN 0.514 nan 8.300 nan 0.000 0.475 26 K N 1.025 121.512 120.400 0.145 0.000 2.365 26 K HA -0.079 4.241 4.320 0.000 0.000 0.199 26 K C 0.379 176.973 176.600 -0.009 0.000 1.045 26 K CA 0.764 57.086 56.287 0.057 0.000 0.962 26 K CB 0.004 32.535 32.500 0.051 0.000 0.759 26 K HN 0.276 nan 8.250 nan 0.000 0.469 27 K N -0.600 119.786 120.400 -0.023 0.000 3.202 27 K HA 0.141 4.461 4.320 0.000 0.000 0.206 27 K C 0.613 177.192 176.600 -0.035 0.000 1.142 27 K CA -0.442 55.823 56.287 -0.035 0.000 0.979 27 K CB 0.865 33.347 32.500 -0.029 0.000 0.863 27 K HN -0.106 nan 8.250 nan 0.000 0.479 28 R N 0.821 121.303 120.500 -0.030 0.000 2.052 28 R HA 0.066 4.406 4.340 0.000 0.000 0.224 28 R C 1.957 178.277 176.300 0.034 0.000 1.149 28 R CA 1.471 57.555 56.100 -0.027 0.000 0.962 28 R CB -0.255 30.035 30.300 -0.017 0.000 0.856 28 R HN 0.350 nan 8.270 nan 0.000 0.433 29 A N 1.306 124.177 122.820 0.086 0.000 1.972 29 A HA -0.015 4.305 4.320 0.000 0.000 0.219 29 A C -0.644 177.110 177.584 0.283 0.000 1.169 29 A CA 0.835 52.997 52.037 0.208 0.000 0.635 29 A CB -1.173 18.044 19.000 0.362 0.000 0.810 29 A HN 0.377 nan 8.150 nan 0.000 0.446 30 P HA -0.093 nan 4.420 nan 0.000 0.226 30 P C 1.480 178.848 177.300 0.114 0.000 1.153 30 P CA 1.034 64.276 63.100 0.237 0.000 0.777 30 P CB 0.055 31.861 31.700 0.178 0.000 0.794 31 R N -0.037 120.505 120.500 0.069 0.000 2.140 31 R HA 0.180 4.520 4.340 0.000 0.000 0.213 31 R C 1.939 178.252 176.300 0.022 0.000 1.059 31 R CA 1.146 57.265 56.100 0.030 0.000 1.000 31 R CB -1.213 29.091 30.300 0.006 0.000 0.910 31 R HN -0.020 nan 8.270 nan 0.000 0.455 32 A N -0.212 122.628 122.820 0.034 0.000 1.968 32 A HA -0.019 4.301 4.320 0.000 0.000 0.217 32 A C 1.977 179.551 177.584 -0.016 0.000 1.169 32 A CA 1.410 53.454 52.037 0.011 0.000 0.638 32 A CB -0.332 18.683 19.000 0.025 0.000 0.812 32 A HN 0.150 nan 8.150 nan 0.000 0.446 33 V N 0.183 120.086 119.914 -0.018 0.000 2.667 33 V HA -0.184 3.936 4.120 0.000 0.000 0.252 33 V C 2.135 178.200 176.094 -0.049 0.000 1.065 33 V CA 1.911 64.166 62.300 -0.075 0.000 1.083 33 V CB -0.628 31.112 31.823 -0.138 0.000 0.692 33 V HN 0.527 nan 8.190 nan 0.000 0.468 34 K N 0.268 120.658 120.400 -0.017 0.000 2.283 34 K HA -0.170 4.150 4.320 0.000 0.000 0.202 34 K C 2.083 178.682 176.600 -0.002 0.000 1.048 34 K CA 1.117 57.400 56.287 -0.008 0.000 0.948 34 K CB -0.011 32.491 32.500 0.004 0.000 0.742 34 K HN 0.353 nan 8.250 nan 0.000 0.458 35 E N 1.691 121.889 120.200 -0.004 0.000 2.158 35 E HA -0.057 4.293 4.350 0.000 0.000 0.191 35 E C 1.587 178.197 176.600 0.017 0.000 0.982 35 E CA 0.816 57.222 56.400 0.011 0.000 0.823 35 E CB -0.101 29.600 29.700 0.001 0.000 0.766 35 E HN 0.253 nan 8.360 nan 0.000 0.468 36 I N 0.472 121.023 120.570 -0.033 0.000 2.493 36 I HA -0.235 3.935 4.170 0.000 0.000 0.254 36 I C 2.122 178.238 176.117 -0.001 0.000 1.160 36 I CA 0.992 62.256 61.300 -0.061 0.000 1.445 36 I CB -0.251 37.681 38.000 -0.113 0.000 1.086 36 I HN 0.063 nan 8.210 nan 0.000 0.433 37 K N 1.041 121.443 120.400 0.003 0.000 2.031 37 K HA -0.178 4.142 4.320 0.000 0.000 0.205 37 K C 2.190 178.817 176.600 0.044 0.000 1.049 37 K CA 1.049 57.346 56.287 0.017 0.000 0.939 37 K CB -0.161 32.340 32.500 0.000 0.000 0.717 37 K HN 0.209 nan 8.250 nan 0.000 0.438 38 K N 0.770 121.201 120.400 0.052 0.000 2.032 38 K HA -0.183 4.137 4.320 0.000 0.000 0.209 38 K C 2.064 178.714 176.600 0.083 0.000 1.048 38 K CA 1.345 57.663 56.287 0.051 0.000 0.927 38 K CB -0.231 32.296 32.500 0.045 0.000 0.712 38 K HN 0.003 nan 8.250 nan 0.000 0.441 39 F N 1.343 121.275 119.950 -0.031 0.000 2.192 39 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 39 F C 1.951 177.743 175.800 -0.012 0.000 1.079 39 F CA 1.546 59.539 58.000 -0.013 0.000 1.303 39 F CB -0.297 38.648 39.000 -0.092 0.000 1.024 39 F HN 0.130 nan 8.300 nan 0.000 0.494 40 A N -0.404 122.543 122.820 0.212 0.000 2.066 40 A HA -0.144 4.176 4.320 0.000 0.000 0.218 40 A C 2.235 179.838 177.584 0.031 0.000 1.157 40 A CA 1.434 53.551 52.037 0.133 0.000 0.670 40 A CB -0.663 18.398 19.000 0.101 0.000 0.804 40 A HN 0.467 nan 8.150 nan 0.000 0.453 41 K N -0.448 119.943 120.400 -0.015 0.000 1.973 41 K HA -0.070 4.250 4.320 0.000 0.000 0.210 41 K C 1.947 178.478 176.600 -0.115 0.000 1.045 41 K CA 1.417 57.672 56.287 -0.054 0.000 0.937 41 K CB -0.270 32.196 32.500 -0.056 0.000 0.721 41 K HN 0.363 nan 8.250 nan 0.000 0.438 42 L N 0.747 121.832 121.223 -0.230 0.000 2.007 42 L HA -0.115 4.225 4.340 0.000 0.000 0.205 42 L C 1.974 178.613 176.870 -0.385 0.000 1.073 42 L CA 1.857 56.476 54.840 -0.367 0.000 0.744 42 L CB -0.983 40.716 42.059 -0.599 0.000 0.898 42 L HN 0.443 nan 8.230 nan 0.000 0.435 43 H N -0.922 118.000 119.070 -0.246 0.000 2.556 43 H HA 0.033 4.589 4.556 -0.000 0.000 0.268 43 H C 1.647 176.958 175.328 -0.028 0.000 0.996 43 H CA 0.622 56.545 56.048 -0.210 0.000 1.157 43 H CB 0.637 30.094 29.762 -0.508 0.000 1.355 43 H HN 0.403 nan 8.280 nan 0.000 0.597 44 M N -1.539 118.089 119.600 0.048 0.000 2.627 44 M HA 0.196 4.676 4.480 0.000 0.000 0.236 44 M C 0.822 177.137 176.300 0.024 0.000 1.483 44 M CA 0.808 56.157 55.300 0.082 0.000 1.139 44 M CB 0.634 33.297 32.600 0.105 0.000 1.399 44 M HN 0.256 nan 8.290 nan 0.000 0.549 45 G N 3.508 112.299 108.800 -0.014 0.000 2.756 45 G HA2 -0.134 3.826 3.960 0.000 0.000 0.272 45 G HA3 -0.134 3.826 3.960 0.000 0.000 0.272 45 G C -0.158 174.737 174.900 -0.008 0.000 1.128 45 G CA 0.311 45.396 45.100 -0.025 0.000 1.145 45 G HN 0.526 nan 8.290 nan 0.000 0.545 46 T N -2.159 112.391 114.554 -0.007 0.000 2.916 46 T HA 0.723 5.073 4.350 0.000 0.000 0.292 46 T C 0.592 175.289 174.700 -0.005 0.000 1.055 46 T CA -0.141 61.960 62.100 0.002 0.000 1.009 46 T CB 2.490 71.367 68.868 0.015 0.000 1.118 46 T HN -0.027 nan 8.240 nan 0.000 0.497 47 D N 1.106 121.504 120.400 -0.003 0.000 2.154 47 D HA 0.029 4.669 4.640 0.000 0.000 0.211 47 D C -0.144 176.154 176.300 -0.002 0.000 0.977 47 D CA 1.113 55.110 54.000 -0.005 0.000 0.869 47 D CB -0.053 40.745 40.800 -0.004 0.000 1.022 47 D HN 0.639 nan 8.370 nan 0.000 0.461 48 D N 0.251 120.651 120.400 0.001 0.000 2.313 48 D HA 0.332 4.972 4.640 0.000 0.000 0.247 48 D C -0.381 175.923 176.300 0.007 0.000 1.094 48 D CA -0.218 53.783 54.000 0.003 0.000 0.925 48 D CB 2.142 42.944 40.800 0.003 0.000 1.188 48 D HN -0.216 nan 8.370 nan 0.000 0.430 49 V N 1.397 121.314 119.914 0.006 0.000 2.680 49 V HA 0.647 4.767 4.120 0.000 0.000 0.309 49 V C -0.306 175.790 176.094 0.004 0.000 1.052 49 V CA -0.798 61.508 62.300 0.010 0.000 0.908 49 V CB 1.796 33.625 31.823 0.009 0.000 1.001 49 V HN 0.517 nan 8.190 nan 0.000 0.431 50 R N 3.604 124.107 120.500 0.005 0.000 2.584 50 R HA 0.717 5.057 4.340 0.000 0.000 0.276 50 R C -1.638 174.655 176.300 -0.011 0.000 1.046 50 R CA -0.528 55.569 56.100 -0.005 0.000 0.906 50 R CB 1.605 31.904 30.300 -0.002 0.000 1.215 50 R HN 0.674 nan 8.270 nan 0.000 0.449 51 L N 1.726 122.932 121.223 -0.028 0.000 2.760 51 L HA 0.948 5.288 4.340 0.000 0.000 0.213 51 L C -0.126 176.717 176.870 -0.045 0.000 2.003 51 L CA -0.925 53.889 54.840 -0.044 0.000 2.737 51 L CB 0.849 42.865 42.059 -0.071 0.000 2.794 51 L HN 0.819 nan 8.230 nan 0.000 0.633 52 A N -1.372 121.410 122.820 -0.064 0.000 2.544 52 A HA 0.517 4.837 4.320 0.000 0.000 0.291 52 A C -2.580 174.957 177.584 -0.079 0.000 1.055 52 A CA -0.553 51.449 52.037 -0.057 0.000 0.651 52 A CB 0.219 19.192 19.000 -0.045 0.000 1.296 52 A HN 0.341 nan 8.150 nan 0.000 0.431 53 P HA 0.055 nan 4.420 nan 0.000 0.237 53 P C 0.713 177.966 177.300 -0.079 0.000 1.178 53 P CA 1.024 64.078 63.100 -0.078 0.000 0.766 53 P CB 0.267 31.939 31.700 -0.047 0.000 0.876 54 E N -0.473 119.687 120.200 -0.067 0.000 2.208 54 E HA -0.017 4.333 4.350 0.000 0.000 0.193 54 E C 1.432 177.982 176.600 -0.083 0.000 0.988 54 E CA 0.732 57.096 56.400 -0.060 0.000 0.828 54 E CB -0.248 29.425 29.700 -0.044 0.000 0.763 54 E HN 0.320 nan 8.360 nan 0.000 0.478 55 L N 0.587 121.744 121.223 -0.111 0.000 2.590 55 L HA 0.087 4.427 4.340 0.000 0.000 0.227 55 L C 2.142 178.879 176.870 -0.222 0.000 1.099 55 L CA -0.011 54.744 54.840 -0.141 0.000 0.872 55 L CB -0.177 41.805 42.059 -0.128 0.000 1.088 55 L HN 0.171 nan 8.230 nan 0.000 0.479 56 N N 0.788 119.333 118.700 -0.258 0.000 2.109 56 N HA -0.184 4.556 4.740 0.000 0.000 0.188 56 N C 1.391 176.679 175.510 -0.370 0.000 1.034 56 N CA 1.025 53.812 53.050 -0.437 0.000 0.846 56 N CB 0.158 38.425 38.487 -0.367 0.000 1.010 56 N HN 0.415 nan 8.380 nan 0.000 0.425 57 Q N -0.162 119.540 119.800 -0.163 0.000 2.466 57 Q HA 0.121 4.461 4.340 0.000 0.000 0.210 57 Q C 1.467 177.438 176.000 -0.048 0.000 0.961 57 Q CA 0.191 55.964 55.803 -0.050 0.000 0.953 57 Q CB 0.312 29.043 28.738 -0.013 0.000 1.011 57 Q HN 0.434 nan 8.270 nan 0.000 0.516 58 A N 0.383 123.143 122.820 -0.100 0.000 1.975 58 A HA -0.017 4.303 4.320 0.000 0.000 0.215 58 A C 1.809 179.352 177.584 -0.068 0.000 1.170 58 A CA 0.625 52.615 52.037 -0.079 0.000 0.656 58 A CB 0.011 18.953 19.000 -0.097 0.000 0.821 58 A HN 0.241 nan 8.150 nan 0.000 0.449 59 I N -2.027 118.481 120.570 -0.102 0.000 2.405 59 I HA -0.058 4.112 4.170 0.000 0.000 0.236 59 I C 0.315 176.506 176.117 0.122 0.000 1.071 59 I CA 0.024 61.310 61.300 -0.023 0.000 1.398 59 I CB -0.496 37.478 38.000 -0.043 0.000 1.162 59 I HN 0.310 nan 8.210 nan 0.000 0.432 60 W N 4.131 125.408 121.300 -0.038 0.000 2.724 60 W HA 0.154 4.814 4.660 0.000 0.000 0.347 60 W C 1.276 177.779 176.519 -0.026 0.000 1.338 60 W CA 0.085 57.412 57.345 -0.030 0.000 1.450 60 W CB -0.579 28.867 29.460 -0.023 0.000 1.534 60 W HN 0.257 nan 8.180 nan 0.000 0.508 61 K N 1.911 122.418 120.400 0.177 0.000 3.070 61 K HA -0.037 4.283 4.320 0.000 0.000 0.218 61 K C -0.120 176.515 176.600 0.057 0.000 2.314 61 K CA -0.022 56.320 56.287 0.091 0.000 1.503 61 K CB -0.028 32.507 32.500 0.059 0.000 2.593 61 K HN 0.343 nan 8.250 nan 0.000 0.546 62 R N 1.194 121.724 120.500 0.050 0.000 2.207 62 R HA 0.339 4.679 4.340 0.000 0.000 0.334 62 R C 0.694 177.024 176.300 0.049 0.000 1.013 62 R CA 0.525 56.641 56.100 0.027 0.000 0.858 62 R CB 1.040 31.339 30.300 -0.000 0.000 1.094 62 R HN 0.347 nan 8.270 nan 0.000 0.457 63 G N 2.035 110.845 108.800 0.016 0.000 2.561 63 G HA2 -0.122 3.838 3.960 0.000 0.000 0.208 63 G HA3 -0.122 3.838 3.960 0.000 0.000 0.208 63 G C 0.597 175.480 174.900 -0.028 0.000 1.510 63 G CA 0.566 45.650 45.100 -0.028 0.000 0.941 63 G HN 0.452 nan 8.290 nan 0.000 0.478 64 V N -0.598 119.271 119.914 -0.076 0.000 2.948 64 V HA 0.261 4.381 4.120 0.000 0.000 0.234 64 V C 2.573 178.674 176.094 0.010 0.000 1.205 64 V CA 1.297 63.562 62.300 -0.059 0.000 1.234 64 V CB -0.071 31.662 31.823 -0.149 0.000 1.020 64 V HN 0.397 nan 8.190 nan 0.000 0.491 65 K N 0.782 121.197 120.400 0.025 0.000 2.025 65 K HA 0.100 4.420 4.320 0.000 0.000 0.207 65 K C 1.095 177.741 176.600 0.077 0.000 1.049 65 K CA 1.097 57.436 56.287 0.086 0.000 0.933 65 K CB -0.490 32.062 32.500 0.086 0.000 0.714 65 K HN 0.550 nan 8.250 nan 0.000 0.438 66 G N 0.906 109.725 108.800 0.032 0.000 2.420 66 G HA2 0.423 4.383 3.960 0.000 0.000 0.284 66 G HA3 0.423 4.383 3.960 0.000 0.000 0.284 66 G C -1.215 173.657 174.900 -0.047 0.000 1.177 66 G CA -0.385 44.714 45.100 -0.002 0.000 0.841 66 G HN 0.028 nan 8.290 nan 0.000 0.527 67 V N 0.925 120.737 119.914 -0.171 0.000 3.188 67 V HA 0.477 4.597 4.120 0.000 0.000 0.305 67 V C -0.842 175.008 176.094 -0.407 0.000 1.232 67 V CA -0.985 61.181 62.300 -0.223 0.000 1.043 67 V CB 2.391 34.098 31.823 -0.194 0.000 1.068 67 V HN 0.854 nan 8.190 nan 0.000 0.439 68 E N 2.828 122.866 120.200 -0.269 0.000 2.229 68 E HA 0.238 4.588 4.350 0.000 0.000 0.283 68 E C -0.677 175.765 176.600 -0.262 0.000 1.030 68 E CA 0.016 56.272 56.400 -0.240 0.000 0.836 68 E CB 1.308 30.950 29.700 -0.096 0.000 1.068 68 E HN 0.699 nan 8.360 nan 0.000 0.401 69 Y N 1.449 121.791 120.300 0.069 0.000 2.301 69 Y HA 0.026 4.575 4.550 -0.000 0.000 0.295 69 Y C 1.724 177.660 175.900 0.061 0.000 1.119 69 Y CA 0.068 58.234 58.100 0.110 0.000 1.162 69 Y CB 0.395 38.967 38.460 0.187 0.000 1.046 69 Y HN 0.184 nan 8.280 nan 0.000 0.538 70 R N 1.479 122.092 120.500 0.190 0.000 4.394 70 R HA 0.179 4.519 4.340 0.000 0.000 0.257 70 R C -1.062 175.257 176.300 0.031 0.000 1.727 70 R CA -0.250 55.915 56.100 0.107 0.000 1.497 70 R CB -0.797 29.570 30.300 0.111 0.000 1.406 70 R HN 0.087 nan 8.270 nan 0.000 0.745 71 L N 1.725 122.943 121.223 -0.008 0.000 2.387 71 L HA 0.274 4.614 4.340 0.000 0.000 0.267 71 L C -0.426 176.399 176.870 -0.076 0.000 1.197 71 L CA 0.169 54.978 54.840 -0.052 0.000 1.070 71 L CB -0.028 41.982 42.059 -0.081 0.000 1.349 71 L HN 0.163 nan 8.230 nan 0.000 0.422 72 R N 4.074 124.546 120.500 -0.046 0.000 2.196 72 R HA 0.409 4.749 4.340 0.000 0.000 0.340 72 R C -0.685 175.592 176.300 -0.039 0.000 1.043 72 R CA -0.778 55.299 56.100 -0.039 0.000 0.883 72 R CB 0.887 31.183 30.300 -0.007 0.000 1.078 72 R HN 0.382 nan 8.270 nan 0.000 0.462 73 L N 1.874 123.066 121.223 -0.052 0.000 2.440 73 L HA 0.535 4.875 4.340 0.000 0.000 0.262 73 L C 0.439 177.323 176.870 0.023 0.000 1.072 73 L CA -0.484 54.333 54.840 -0.039 0.000 0.798 73 L CB 0.717 42.718 42.059 -0.097 0.000 1.307 73 L HN 0.455 nan 8.230 nan 0.000 0.475 74 R N -0.010 120.506 120.500 0.028 0.000 2.888 74 R HA 0.793 5.133 4.340 0.000 0.000 0.266 74 R C -1.723 174.624 176.300 0.079 0.000 1.020 74 R CA -0.698 55.428 56.100 0.044 0.000 0.963 74 R CB 1.859 32.165 30.300 0.010 0.000 1.197 74 R HN 0.621 nan 8.270 nan 0.000 0.481 75 I N 1.019 121.643 120.570 0.090 0.000 2.827 75 I HA 0.401 4.571 4.170 0.000 0.000 0.298 75 I C -1.669 174.489 176.117 0.067 0.000 1.235 75 I CA -0.263 61.105 61.300 0.113 0.000 1.021 75 I CB 2.353 40.495 38.000 0.237 0.000 1.259 75 I HN 0.854 nan 8.210 nan 0.000 0.427 76 S N 5.658 121.391 115.700 0.055 0.000 2.536 76 S HA 0.575 5.045 4.470 0.000 0.000 0.271 76 S C -1.022 173.599 174.600 0.035 0.000 1.134 76 S CA -0.918 57.303 58.200 0.035 0.000 0.897 76 S CB 1.957 65.168 63.200 0.018 0.000 1.094 76 S HN 0.745 nan 8.310 nan 0.000 0.473 77 R N 1.478 121.995 120.500 0.029 0.000 2.247 77 R HA 0.577 4.917 4.340 0.000 0.000 0.329 77 R C -0.019 176.292 176.300 0.017 0.000 1.014 77 R CA -0.201 55.915 56.100 0.027 0.000 0.907 77 R CB 0.488 30.806 30.300 0.030 0.000 1.146 77 R HN 0.996 nan 8.270 nan 0.000 0.499 78 K N 1.962 122.371 120.400 0.015 0.000 3.009 78 K HA 0.108 4.428 4.320 0.000 0.000 0.281 78 K C 0.480 177.085 176.600 0.008 0.000 2.670 78 K CA 0.124 56.417 56.287 0.010 0.000 1.497 78 K CB 0.076 32.581 32.500 0.007 0.000 2.907 78 K HN 0.388 nan 8.250 nan 0.000 0.366 79 R N 0.265 120.769 120.500 0.007 0.000 3.864 79 R HA -0.347 3.993 4.340 0.000 0.000 0.295 79 R C 0.714 177.016 176.300 0.003 0.000 0.444 79 R CA 2.858 58.960 56.100 0.004 0.000 1.092 79 R CB -2.085 28.217 30.300 0.004 0.000 0.912 79 R HN 0.602 nan 8.270 nan 0.000 0.587 80 N N 0.253 118.955 118.700 0.003 0.000 2.297 80 N HA -0.042 4.698 4.740 0.000 0.000 0.204 80 N C 1.505 177.017 175.510 0.002 0.000 1.036 80 N CA 1.812 54.863 53.050 0.002 0.000 0.991 80 N CB -0.731 37.757 38.487 0.001 0.000 1.198 80 N HN 0.514 nan 8.380 nan 0.000 0.515 81 E N 0.190 120.392 120.200 0.003 0.000 2.121 81 E HA 0.143 4.493 4.350 0.000 0.000 0.194 81 E C -0.596 176.006 176.600 0.005 0.000 0.940 81 E CA 0.409 56.811 56.400 0.003 0.000 0.884 81 E CB 0.306 30.007 29.700 0.002 0.000 0.874 81 E HN 0.666 nan 8.360 nan 0.000 0.471 82 E N -0.360 119.843 120.200 0.005 0.000 2.372 82 E HA 0.482 4.832 4.350 0.000 0.000 0.279 82 E C -0.967 175.638 176.600 0.009 0.000 0.946 82 E CA -0.892 55.513 56.400 0.008 0.000 0.769 82 E CB 2.087 31.792 29.700 0.008 0.000 1.230 82 E HN 0.014 nan 8.360 nan 0.000 0.442 83 E N 2.158 122.366 120.200 0.013 0.000 2.418 83 E HA 0.073 4.423 4.350 0.000 0.000 0.283 83 E C -1.926 174.688 176.600 0.023 0.000 1.178 83 E CA -0.498 55.911 56.400 0.015 0.000 0.929 83 E CB 1.495 31.202 29.700 0.010 0.000 1.177 83 E HN 0.592 nan 8.360 nan 0.000 0.429 84 D N 1.361 121.780 120.400 0.031 0.000 2.344 84 D HA 0.567 5.207 4.640 0.000 0.000 0.239 84 D C -0.846 175.478 176.300 0.039 0.000 1.064 84 D CA -0.186 53.841 54.000 0.045 0.000 0.829 84 D CB 1.625 42.468 40.800 0.072 0.000 1.129 84 D HN 0.509 nan 8.370 nan 0.000 0.506 85 A N 3.069 125.909 122.820 0.033 0.000 2.305 85 A HA 0.327 4.647 4.320 0.000 0.000 0.322 85 A C 0.141 177.744 177.584 0.032 0.000 1.187 85 A CA -0.647 51.404 52.037 0.023 0.000 0.825 85 A CB 0.796 19.803 19.000 0.012 0.000 1.164 85 A HN 0.379 nan 8.150 nan 0.000 0.498 86 K N 2.615 123.030 120.400 0.025 0.000 2.262 86 K HA 0.216 4.536 4.320 0.000 0.000 0.288 86 K C -0.285 176.318 176.600 0.006 0.000 1.090 86 K CA 0.065 56.367 56.287 0.026 0.000 0.918 86 K CB 0.093 32.596 32.500 0.006 0.000 1.139 86 K HN 0.803 nan 8.250 nan 0.000 0.462 87 N N 0.000 118.708 118.700 0.014 0.000 1.763 87 N HA 0.000 4.740 4.740 0.000 0.000 0.220 87 N CA 0.000 53.051 53.050 0.002 0.000 0.885 87 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667