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 3kfj_1_A DATA FIRST_RESID 56 DATA SEQUENCE KPHPWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDIEQVP 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 56 K HA 0.000 nan 4.320 nan 0.000 0.191 56 K C 0.000 176.444 176.600 -0.259 0.000 0.988 56 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 56 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 57 P HA 0.213 nan 4.420 nan 0.000 0.272 57 P C -0.549 176.534 177.300 -0.362 0.000 1.223 57 P CA 0.091 62.998 63.100 -0.322 0.000 0.784 57 P CB 0.290 31.859 31.700 -0.219 0.000 0.923 58 H N 2.745 121.586 119.070 -0.381 0.000 2.899 58 H HA 0.068 4.630 4.556 0.011 0.000 0.303 58 H C -1.247 173.771 175.328 -0.516 0.000 1.042 58 H CA -1.315 54.368 56.048 -0.609 0.000 1.479 58 H CB 0.562 29.547 29.762 -1.294 0.000 1.493 58 H HN 0.362 nan 8.280 nan 0.000 0.534 59 P HA -0.047 nan 4.420 nan 0.000 0.245 59 P C 0.866 178.214 177.300 0.080 0.000 1.212 59 P CA 0.582 63.649 63.100 -0.055 0.000 0.774 59 P CB 0.031 31.759 31.700 0.047 0.000 0.999 60 W N -2.606 118.743 121.300 0.081 0.000 3.127 60 W HA 0.349 5.016 4.660 0.012 0.000 0.344 60 W C -0.529 176.172 176.519 0.303 0.000 1.151 60 W CA -0.633 56.738 57.345 0.044 0.000 1.765 60 W CB -0.642 28.599 29.460 -0.366 0.000 1.085 60 W HN -0.236 nan 8.180 nan 0.000 0.596 61 F N 1.922 121.941 119.950 0.115 0.000 2.371 61 F HA 0.346 4.880 4.527 0.011 0.000 0.363 61 F C -0.124 175.754 175.800 0.130 0.000 1.122 61 F CA -1.010 57.098 58.000 0.181 0.000 1.129 61 F CB 0.533 39.476 39.000 -0.095 0.000 1.173 61 F HN -0.294 nan 8.300 nan 0.000 0.489 62 F N 3.641 123.428 119.950 -0.272 0.000 2.653 62 F HA 0.337 4.873 4.527 0.014 0.000 0.304 62 F C 1.427 177.073 175.800 -0.256 0.000 1.092 62 F CA 0.251 58.146 58.000 -0.174 0.000 1.279 62 F CB -0.197 38.745 39.000 -0.097 0.000 1.044 62 F HN 0.725 nan 8.300 nan 0.000 0.564 63 G N 0.849 109.351 108.800 -0.496 0.000 2.596 63 G HA2 -0.386 3.580 3.960 0.010 0.000 0.295 63 G HA3 -0.386 3.580 3.960 0.010 0.000 0.295 63 G C 0.511 175.344 174.900 -0.111 0.000 1.240 63 G CA -0.036 44.900 45.100 -0.273 0.000 0.985 63 G HN 0.243 nan 8.290 nan 0.000 0.555 64 K N 1.584 121.979 120.400 -0.008 0.000 2.307 64 K HA 0.387 4.713 4.320 0.010 0.000 0.240 64 K C 0.491 177.097 176.600 0.010 0.000 1.214 64 K CA -0.110 56.175 56.287 -0.004 0.000 1.149 64 K CB -1.001 31.503 32.500 0.008 0.000 1.668 64 K HN 0.541 nan 8.250 nan 0.000 0.314 65 I N -0.457 120.121 120.570 0.013 0.000 2.412 65 I HA 0.502 4.678 4.170 0.010 0.000 0.296 65 I C -2.564 173.551 176.117 -0.004 0.000 0.987 65 I CA -3.031 58.285 61.300 0.027 0.000 1.180 65 I CB 1.307 39.350 38.000 0.072 0.000 1.340 65 I HN 0.102 nan 8.210 nan 0.000 0.455 66 P HA 0.075 nan 4.420 nan 0.000 0.269 66 P C 0.466 177.741 177.300 -0.041 0.000 1.217 66 P CA -0.309 62.773 63.100 -0.029 0.000 0.783 66 P CB 0.589 32.275 31.700 -0.023 0.000 0.898 67 R N 2.306 122.759 120.500 -0.079 0.000 2.117 67 R HA -0.227 4.119 4.340 0.010 0.000 0.243 67 R C 1.743 178.005 176.300 -0.063 0.000 1.143 67 R CA 2.130 58.148 56.100 -0.136 0.000 0.968 67 R CB -0.830 29.311 30.300 -0.264 0.000 0.863 67 R HN 0.552 nan 8.270 nan 0.000 0.444 68 A N 0.611 123.403 122.820 -0.048 0.000 1.930 68 A HA -0.128 4.198 4.320 0.010 0.000 0.217 68 A C 2.034 179.619 177.584 0.001 0.000 1.175 68 A CA 1.418 53.447 52.037 -0.014 0.000 0.627 68 A CB -0.251 18.737 19.000 -0.020 0.000 0.815 68 A HN 0.219 nan 8.150 nan 0.000 0.443 69 K N -0.043 120.354 120.400 -0.005 0.000 2.211 69 K HA 0.127 4.453 4.320 0.010 0.000 0.203 69 K C 1.928 178.516 176.600 -0.020 0.000 1.050 69 K CA 1.136 57.421 56.287 -0.002 0.000 0.945 69 K CB -0.356 32.149 32.500 0.007 0.000 0.732 69 K HN 0.386 nan 8.250 nan 0.000 0.451 70 A N 0.614 123.421 122.820 -0.022 0.000 1.929 70 A HA -0.121 4.205 4.320 0.010 0.000 0.216 70 A C 1.834 179.405 177.584 -0.022 0.000 1.176 70 A CA 1.387 53.391 52.037 -0.056 0.000 0.628 70 A CB -0.310 18.695 19.000 0.009 0.000 0.816 70 A HN 0.348 nan 8.150 nan 0.000 0.444 71 E N -0.526 119.702 120.200 0.046 0.000 2.107 71 E HA -0.191 4.165 4.350 0.010 0.000 0.191 71 E C 2.027 178.628 176.600 0.001 0.000 0.982 71 E CA 1.067 57.490 56.400 0.039 0.000 0.809 71 E CB -0.141 29.612 29.700 0.088 0.000 0.756 71 E HN 0.827 nan 8.360 nan 0.000 0.459 72 E N 0.930 121.129 120.200 -0.001 0.000 2.077 72 E HA -0.226 4.130 4.350 0.010 0.000 0.193 72 E C 2.133 178.724 176.600 -0.014 0.000 0.989 72 E CA 0.989 57.385 56.400 -0.005 0.000 0.800 72 E CB -0.011 29.689 29.700 0.000 0.000 0.746 72 E HN 0.142 nan 8.360 nan 0.000 0.452 73 M N 0.251 119.832 119.600 -0.031 0.000 2.099 73 M HA -0.104 4.382 4.480 0.010 0.000 0.262 73 M C 2.108 178.379 176.300 -0.049 0.000 1.067 73 M CA 1.337 56.613 55.300 -0.041 0.000 1.124 73 M CB 0.077 32.621 32.600 -0.094 0.000 1.353 73 M HN 0.158 nan 8.290 nan 0.000 0.410 74 L N -1.084 120.098 121.223 -0.068 0.000 2.291 74 L HA -0.103 4.243 4.340 0.010 0.000 0.214 74 L C 2.175 179.028 176.870 -0.028 0.000 1.120 74 L CA 0.486 55.297 54.840 -0.049 0.000 0.799 74 L CB -0.508 41.517 42.059 -0.056 0.000 0.925 74 L HN 0.243 nan 8.230 nan 0.000 0.446 75 S N -0.230 115.454 115.700 -0.027 0.000 2.447 75 S HA -0.093 4.383 4.470 0.010 0.000 0.233 75 S C 1.752 176.336 174.600 -0.028 0.000 1.006 75 S CA 0.972 59.157 58.200 -0.025 0.000 0.957 75 S CB -0.031 63.157 63.200 -0.019 0.000 0.773 75 S HN 0.404 nan 8.310 nan 0.000 0.507 76 K N 0.555 120.941 120.400 -0.023 0.000 2.426 76 K HA 0.139 4.465 4.320 0.010 0.000 0.193 76 K C 0.267 176.849 176.600 -0.031 0.000 1.028 76 K CA 0.243 56.517 56.287 -0.023 0.000 1.047 76 K CB 0.199 32.693 32.500 -0.010 0.000 0.821 76 K HN 0.267 nan 8.250 nan 0.000 0.513 77 Q N 0.791 120.573 119.800 -0.030 0.000 2.288 77 Q HA 0.131 4.477 4.340 0.010 0.000 0.254 77 Q C 0.747 176.693 176.000 -0.090 0.000 0.932 77 Q CA 0.307 56.088 55.803 -0.037 0.000 0.902 77 Q CB 1.378 30.118 28.738 0.003 0.000 1.203 77 Q HN 0.133 nan 8.270 nan 0.000 0.415 78 R N 0.685 121.067 120.500 -0.197 0.000 2.100 78 R HA 0.013 4.359 4.340 0.010 0.000 0.220 78 R C 0.262 176.348 176.300 -0.356 0.000 1.091 78 R CA 0.698 56.592 56.100 -0.343 0.000 0.986 78 R CB 0.248 30.218 30.300 -0.550 0.000 0.888 78 R HN 0.543 nan 8.270 nan 0.000 0.444 79 H N 1.051 120.149 119.070 0.046 0.000 2.473 79 H HA 0.153 4.714 4.556 0.009 0.000 0.327 79 H C -0.574 174.807 175.328 0.089 0.000 1.105 79 H CA -0.731 55.355 56.048 0.064 0.000 1.280 79 H CB 0.822 30.631 29.762 0.077 0.000 1.450 79 H HN -0.051 nan 8.280 nan 0.000 0.492 80 D N 1.167 121.702 120.400 0.225 0.000 2.417 80 D HA 0.224 4.870 4.640 0.010 0.000 0.250 80 D C 1.457 177.907 176.300 0.249 0.000 1.166 80 D CA 1.119 55.258 54.000 0.231 0.000 0.881 80 D CB 1.099 42.069 40.800 0.282 0.000 1.164 80 D HN 0.930 nan 8.370 nan 0.000 0.467 81 G N 1.412 110.352 108.800 0.232 0.000 2.253 81 G HA2 -0.149 3.817 3.960 0.010 0.000 0.209 81 G HA3 -0.149 3.817 3.960 0.010 0.000 0.209 81 G C 0.485 175.552 174.900 0.278 0.000 0.997 81 G CA -0.006 45.217 45.100 0.204 0.000 0.640 81 G HN 0.821 nan 8.290 nan 0.000 0.496 82 A N 0.679 123.660 122.820 0.269 0.000 2.524 82 A HA 0.631 4.957 4.320 0.010 0.000 0.250 82 A C 0.131 177.887 177.584 0.287 0.000 1.078 82 A CA 1.031 53.230 52.037 0.270 0.000 0.761 82 A CB -0.506 18.594 19.000 0.166 0.000 1.012 82 A HN 1.780 nan 8.150 nan 0.000 0.500 83 F N 1.080 121.061 119.950 0.053 0.000 2.790 83 F HA 0.852 5.384 4.527 0.009 0.000 0.337 83 F C -1.112 174.712 175.800 0.040 0.000 1.163 83 F CA -1.531 56.479 58.000 0.017 0.000 0.997 83 F CB 1.362 40.354 39.000 -0.013 0.000 1.437 83 F HN 0.632 nan 8.300 nan 0.000 0.512 84 L N 0.241 121.424 121.223 -0.067 0.000 2.612 84 L HA 0.634 4.980 4.340 0.010 0.000 0.256 84 L C -2.057 174.916 176.870 0.171 0.000 0.949 84 L CA -0.944 53.843 54.840 -0.089 0.000 0.867 84 L CB 1.695 43.485 42.059 -0.447 0.000 1.417 84 L HN 0.650 nan 8.230 nan 0.000 0.414 85 I N 2.346 123.098 120.570 0.303 0.000 2.377 85 I HA 0.625 4.801 4.170 0.010 0.000 0.293 85 I C -0.019 176.160 176.117 0.105 0.000 0.987 85 I CA -0.238 61.238 61.300 0.292 0.000 1.185 85 I CB 1.654 39.944 38.000 0.484 0.000 1.341 85 I HN 0.932 nan 8.210 nan 0.000 0.455 86 R N 4.219 124.774 120.500 0.091 0.000 2.912 86 R HA 0.686 5.032 4.340 0.010 0.000 0.262 86 R C -1.030 175.312 176.300 0.071 0.000 1.057 86 R CA -0.973 55.117 56.100 -0.018 0.000 0.981 86 R CB 1.790 32.087 30.300 -0.004 0.000 1.201 86 R HN 0.391 nan 8.270 nan 0.000 0.484 87 E N 1.194 121.376 120.200 -0.029 0.000 2.081 87 E HA 0.119 4.475 4.350 0.010 0.000 0.276 87 E C -0.754 175.791 176.600 -0.092 0.000 0.950 87 E CA -0.565 55.778 56.400 -0.096 0.000 0.776 87 E CB 1.814 31.455 29.700 -0.099 0.000 1.094 87 E HN 0.487 nan 8.360 nan 0.000 0.402 88 S N 2.640 118.277 115.700 -0.105 0.000 2.558 88 S HA -0.074 4.402 4.470 0.010 0.000 0.293 88 S C 0.922 175.472 174.600 -0.083 0.000 1.292 88 S CA 0.238 58.388 58.200 -0.082 0.000 1.063 88 S CB 0.452 63.605 63.200 -0.078 0.000 0.831 88 S HN 0.503 nan 8.310 nan 0.000 0.499 89 E N 2.230 122.389 120.200 -0.068 0.000 2.216 89 E HA -0.045 4.311 4.350 0.010 0.000 0.192 89 E C 2.082 178.648 176.600 -0.056 0.000 0.973 89 E CA 0.900 57.265 56.400 -0.057 0.000 0.851 89 E CB -0.037 29.633 29.700 -0.049 0.000 0.804 89 E HN 0.856 nan 8.360 nan 0.000 0.477 90 S N 0.568 116.231 115.700 -0.062 0.000 2.453 90 S HA 0.093 4.569 4.470 0.010 0.000 0.231 90 S C 1.049 175.617 174.600 -0.054 0.000 1.005 90 S CA 0.363 58.529 58.200 -0.057 0.000 0.949 90 S CB 0.329 63.490 63.200 -0.064 0.000 0.774 90 S HN 0.140 nan 8.310 nan 0.000 0.510 91 A N 2.034 124.818 122.820 -0.061 0.000 2.815 91 A HA 0.676 5.002 4.320 0.010 0.000 0.318 91 A C -3.151 174.387 177.584 -0.077 0.000 1.186 91 A CA -1.552 50.449 52.037 -0.060 0.000 0.754 91 A CB 0.618 19.583 19.000 -0.058 0.000 1.151 91 A HN 0.197 nan 8.150 nan 0.000 0.452 92 P HA 0.324 nan 4.420 nan 0.000 0.264 92 P C 1.205 178.449 177.300 -0.094 0.000 1.193 92 P CA 2.069 65.121 63.100 -0.080 0.000 0.763 92 P CB 0.923 32.592 31.700 -0.052 0.000 0.810 93 G N 1.929 110.640 108.800 -0.148 0.000 2.213 93 G HA2 -0.171 3.795 3.960 0.010 0.000 0.226 93 G HA3 -0.171 3.795 3.960 0.010 0.000 0.226 93 G C -0.128 174.627 174.900 -0.242 0.000 0.992 93 G CA -0.316 44.691 45.100 -0.156 0.000 0.632 93 G HN 0.515 nan 8.290 nan 0.000 0.511 94 D N -0.069 120.182 120.400 -0.248 0.000 2.198 94 D HA 0.700 5.346 4.640 0.010 0.000 0.247 94 D C 0.003 176.109 176.300 -0.323 0.000 1.010 94 D CA -0.202 53.685 54.000 -0.190 0.000 0.880 94 D CB 0.894 41.655 40.800 -0.065 0.000 1.209 94 D HN 0.077 nan 8.370 nan 0.000 0.451 95 F N 0.159 120.179 119.950 0.117 0.000 2.440 95 F HA 0.573 5.104 4.527 0.008 0.000 0.328 95 F C 0.691 176.533 175.800 0.071 0.000 1.070 95 F CA -0.478 57.592 58.000 0.117 0.000 1.011 95 F CB 1.489 40.599 39.000 0.184 0.000 1.226 95 F HN 0.028 nan 8.300 nan 0.000 0.491 96 S N 2.048 117.902 115.700 0.257 0.000 2.536 96 S HA 0.534 5.010 4.470 0.010 0.000 0.287 96 S C -1.386 173.332 174.600 0.197 0.000 1.101 96 S CA -0.714 57.589 58.200 0.172 0.000 0.950 96 S CB 1.805 65.063 63.200 0.097 0.000 1.056 96 S HN 0.511 nan 8.310 nan 0.000 0.481 97 L N 2.639 123.983 121.223 0.201 0.000 2.287 97 L HA 0.561 4.907 4.340 0.010 0.000 0.287 97 L C -0.839 176.189 176.870 0.263 0.000 1.022 97 L CA -0.191 54.776 54.840 0.211 0.000 0.814 97 L CB 1.306 43.440 42.059 0.125 0.000 1.217 97 L HN 0.614 nan 8.230 nan 0.000 0.420 98 S N 3.793 119.614 115.700 0.202 0.000 2.449 98 S HA 0.652 5.128 4.470 0.010 0.000 0.310 98 S C -0.516 174.138 174.600 0.090 0.000 1.096 98 S CA -0.515 57.732 58.200 0.079 0.000 1.095 98 S CB 1.801 65.044 63.200 0.073 0.000 1.007 98 S HN 0.385 nan 8.310 nan 0.000 0.474 99 V N 3.054 123.004 119.914 0.059 0.000 2.735 99 V HA 0.510 4.636 4.120 0.010 0.000 0.310 99 V C -0.224 175.922 176.094 0.087 0.000 1.061 99 V CA -1.157 61.226 62.300 0.139 0.000 0.913 99 V CB 1.980 33.931 31.823 0.213 0.000 1.005 99 V HN 0.719 nan 8.190 nan 0.000 0.428 100 K N 3.304 123.776 120.400 0.119 0.000 2.276 100 K HA 0.544 4.870 4.320 0.010 0.000 0.283 100 K C -1.376 175.351 176.600 0.213 0.000 1.044 100 K CA 0.102 56.454 56.287 0.108 0.000 0.944 100 K CB 0.587 33.135 32.500 0.080 0.000 1.012 100 K HN 0.600 nan 8.250 nan 0.000 0.472 101 F N 5.043 125.000 119.950 0.013 0.000 2.787 101 F HA 0.438 4.965 4.527 -0.000 0.000 0.340 101 F C 0.388 176.194 175.800 0.009 0.000 1.232 101 F CA 0.524 58.536 58.000 0.020 0.000 1.051 101 F CB 0.959 39.972 39.000 0.022 0.000 1.330 101 F HN 0.854 nan 8.300 nan 0.000 0.522 102 G N 5.252 113.667 108.800 -0.642 0.000 2.574 102 G HA2 -0.388 3.578 3.960 0.010 0.000 0.286 102 G HA3 -0.388 3.578 3.960 0.010 0.000 0.286 102 G C 0.036 174.800 174.900 -0.226 0.000 1.212 102 G CA 0.474 45.272 45.100 -0.504 0.000 0.979 102 G HN 0.812 nan 8.290 nan 0.000 0.557 103 N N 1.884 120.485 118.700 -0.165 0.000 2.451 103 N HA 0.382 5.128 4.740 0.010 0.000 0.264 103 N C -1.052 174.427 175.510 -0.053 0.000 1.167 103 N CA -0.094 52.903 53.050 -0.088 0.000 0.898 103 N CB 0.425 38.870 38.487 -0.071 0.000 1.176 103 N HN 0.372 nan 8.380 nan 0.000 0.507 104 D N -0.067 120.307 120.400 -0.043 0.000 2.547 104 D HA 0.372 5.018 4.640 0.010 0.000 0.231 104 D C -0.835 175.469 176.300 0.008 0.000 1.099 104 D CA -0.412 53.589 54.000 0.002 0.000 0.901 104 D CB 2.793 43.622 40.800 0.048 0.000 1.478 104 D HN -0.280 nan 8.370 nan 0.000 0.471 105 V N 1.765 121.663 119.914 -0.028 0.000 2.483 105 V HA 0.280 4.406 4.120 0.010 0.000 0.297 105 V C -0.298 175.647 176.094 -0.247 0.000 1.027 105 V CA -0.708 61.524 62.300 -0.113 0.000 0.855 105 V CB 1.734 33.471 31.823 -0.143 0.000 0.995 105 V HN 0.340 nan 8.190 nan 0.000 0.424 106 Q N 3.927 123.586 119.800 -0.234 0.000 2.241 106 Q HA 0.499 4.845 4.340 0.010 0.000 0.254 106 Q C -0.986 174.682 176.000 -0.553 0.000 0.917 106 Q CA -0.573 55.027 55.803 -0.339 0.000 0.919 106 Q CB 1.554 30.166 28.738 -0.209 0.000 1.237 106 Q HN 0.678 nan 8.270 nan 0.000 0.434 107 H N 2.242 121.092 119.070 -0.366 0.000 2.489 107 H HA 0.398 4.956 4.556 0.003 0.000 0.343 107 H C -1.057 173.955 175.328 -0.527 0.000 1.086 107 H CA -0.317 55.565 56.048 -0.277 0.000 1.198 107 H CB 0.790 30.459 29.762 -0.155 0.000 1.490 107 H HN 0.461 nan 8.280 nan 0.000 0.504 108 F N 1.788 121.747 119.950 0.015 0.000 2.540 108 F HA 0.257 4.799 4.527 0.026 0.000 0.317 108 F C 0.318 176.060 175.800 -0.098 0.000 1.104 108 F CA -1.151 56.785 58.000 -0.107 0.000 0.913 108 F CB 1.836 40.719 39.000 -0.194 0.000 1.170 108 F HN 0.295 nan 8.300 nan 0.000 0.450 109 K N 1.589 121.997 120.400 0.014 0.000 2.234 109 K HA 0.580 4.906 4.320 0.010 0.000 0.282 109 K C -0.948 175.613 176.600 -0.065 0.000 1.039 109 K CA -0.678 55.595 56.287 -0.025 0.000 0.928 109 K CB 1.416 33.869 32.500 -0.077 0.000 1.039 109 K HN 0.396 nan 8.250 nan 0.000 0.470 110 V N 5.636 125.561 119.914 0.018 0.000 2.387 110 V HA 0.083 4.209 4.120 0.010 0.000 0.260 110 V C 0.298 176.353 176.094 -0.064 0.000 1.054 110 V CA -0.414 61.900 62.300 0.024 0.000 0.967 110 V CB -0.342 31.614 31.823 0.221 0.000 1.036 110 V HN 0.628 nan 8.190 nan 0.000 0.481 111 L N 6.308 127.309 121.223 -0.370 0.000 2.439 111 L HA 0.599 4.945 4.340 0.010 0.000 0.261 111 L C 0.424 176.967 176.870 -0.545 0.000 1.153 111 L CA -0.523 53.944 54.840 -0.621 0.000 0.808 111 L CB 0.555 41.894 42.059 -1.200 0.000 1.126 111 L HN 0.480 nan 8.230 nan 0.000 0.460 112 R N 0.880 121.221 120.500 -0.265 0.000 2.740 112 R HA 0.386 4.732 4.340 0.010 0.000 0.282 112 R C -1.015 175.417 176.300 0.221 0.000 0.969 112 R CA -0.892 55.195 56.100 -0.023 0.000 0.918 112 R CB 1.735 31.995 30.300 -0.068 0.000 1.175 112 R HN 0.672 nan 8.270 nan 0.000 0.464 113 D N -0.371 120.182 120.400 0.255 0.000 2.539 113 D HA 0.181 4.827 4.640 0.010 0.000 0.276 113 D C 1.106 177.444 176.300 0.063 0.000 1.206 113 D CA -0.478 53.633 54.000 0.184 0.000 1.081 113 D CB 0.100 40.948 40.800 0.079 0.000 1.142 113 D HN 0.430 nan 8.370 nan 0.000 0.595 114 G N -1.056 107.763 108.800 0.032 0.000 2.443 114 G HA2 -0.020 3.946 3.960 0.010 0.000 0.219 114 G HA3 -0.020 3.946 3.960 0.010 0.000 0.219 114 G C 1.241 176.141 174.900 -0.001 0.000 1.131 114 G CA 0.867 45.974 45.100 0.012 0.000 0.775 114 G HN 0.638 nan 8.290 nan 0.000 0.547 115 A N -0.550 122.265 122.820 -0.008 0.000 2.275 115 A HA 0.498 4.824 4.320 0.010 0.000 0.212 115 A C 1.887 179.454 177.584 -0.027 0.000 1.201 115 A CA 1.177 53.205 52.037 -0.014 0.000 0.843 115 A CB -0.287 18.703 19.000 -0.016 0.000 0.873 115 A HN 1.517 nan 8.150 nan 0.000 0.492 116 G N -0.432 108.337 108.800 -0.052 0.000 2.141 116 G HA2 -0.215 3.751 3.960 0.010 0.000 0.231 116 G HA3 -0.215 3.751 3.960 0.010 0.000 0.231 116 G C 0.135 174.880 174.900 -0.259 0.000 0.984 116 G CA 0.247 45.268 45.100 -0.131 0.000 0.660 116 G HN 0.497 nan 8.290 nan 0.000 0.525 117 K N -0.354 119.969 120.400 -0.129 0.000 2.202 117 K HA 0.468 4.794 4.320 0.010 0.000 0.264 117 K C -0.436 176.132 176.600 -0.054 0.000 1.010 117 K CA -0.183 56.069 56.287 -0.058 0.000 0.940 117 K CB 0.711 33.226 32.500 0.025 0.000 0.983 117 K HN 0.230 nan 8.250 nan 0.000 0.475 118 Y N 1.696 122.137 120.300 0.235 0.000 2.330 118 Y HA 0.361 4.917 4.550 0.008 0.000 0.336 118 Y C 0.006 176.135 175.900 0.381 0.000 1.036 118 Y CA -0.751 57.497 58.100 0.248 0.000 1.125 118 Y CB 0.763 39.327 38.460 0.173 0.000 1.194 118 Y HN 0.474 nan 8.280 nan 0.000 0.469 119 F N -0.235 119.856 119.950 0.236 0.000 2.686 119 F HA 0.641 5.174 4.527 0.010 0.000 0.311 119 F C -1.146 174.707 175.800 0.088 0.000 1.128 119 F CA -1.155 56.955 58.000 0.183 0.000 0.946 119 F CB 1.095 40.158 39.000 0.104 0.000 1.336 119 F HN 0.295 nan 8.300 nan 0.000 0.457 120 L N -0.611 120.723 121.223 0.185 0.000 2.433 120 L HA 0.287 4.633 4.340 0.010 0.000 0.200 120 L C 0.704 177.407 176.870 -0.278 0.000 1.059 120 L CA 0.494 55.199 54.840 -0.226 0.000 0.835 120 L CB 0.267 42.078 42.059 -0.413 0.000 1.076 120 L HN 0.802 nan 8.230 nan 0.000 0.481 121 W N -2.159 119.364 121.300 0.372 0.000 4.386 121 W HA 0.230 4.886 4.660 -0.007 0.000 0.195 121 W C 1.693 178.414 176.519 0.337 0.000 1.368 121 W CA 0.084 57.626 57.345 0.328 0.000 2.422 121 W CB 0.308 29.891 29.460 0.204 0.000 1.149 121 W HN -0.426 nan 8.180 nan 0.000 0.805 122 V N -0.569 119.618 119.914 0.456 0.000 3.102 122 V HA 0.141 4.267 4.120 0.010 0.000 0.225 122 V C 0.315 176.372 176.094 -0.062 0.000 1.301 122 V CA -0.040 62.329 62.300 0.114 0.000 1.308 122 V CB -0.073 31.809 31.823 0.099 0.000 1.129 122 V HN -0.204 nan 8.190 nan 0.000 0.502 123 V N 4.322 124.248 119.914 0.020 0.000 2.479 123 V HA 0.209 4.335 4.120 0.010 0.000 0.281 123 V C 0.132 176.050 176.094 -0.294 0.000 1.031 123 V CA -0.137 62.019 62.300 -0.240 0.000 1.038 123 V CB 0.013 31.604 31.823 -0.387 0.000 0.981 123 V HN 0.624 nan 8.190 nan 0.000 0.478 124 K N 4.288 124.363 120.400 -0.542 0.000 2.156 124 K HA 0.796 5.122 4.320 0.010 0.000 0.250 124 K C -1.437 174.647 176.600 -0.861 0.000 0.955 124 K CA -0.674 55.370 56.287 -0.405 0.000 0.855 124 K CB 1.924 34.302 32.500 -0.203 0.000 1.101 124 K HN 0.329 nan 8.250 nan 0.000 0.434 125 F N 0.196 120.204 119.950 0.097 0.000 2.620 125 F HA 0.307 4.839 4.527 0.008 0.000 0.320 125 F C 1.000 176.910 175.800 0.184 0.000 1.069 125 F CA -1.147 56.908 58.000 0.092 0.000 0.953 125 F CB 1.702 40.742 39.000 0.067 0.000 1.322 125 F HN 0.518 nan 8.300 nan 0.000 0.479 126 N N -0.000 118.899 118.700 0.332 0.000 2.459 126 N HA -0.036 4.710 4.740 0.010 0.000 0.181 126 N C -0.069 175.655 175.510 0.357 0.000 1.046 126 N CA 0.670 53.883 53.050 0.271 0.000 0.904 126 N CB 0.069 38.663 38.487 0.178 0.000 0.964 126 N HN 0.578 nan 8.380 nan 0.000 0.444 127 S N -1.722 114.180 115.700 0.336 0.000 2.607 127 S HA 0.433 4.909 4.470 0.010 0.000 0.273 127 S C 0.735 175.248 174.600 -0.146 0.000 1.148 127 S CA -0.813 57.454 58.200 0.111 0.000 0.833 127 S CB 1.056 64.297 63.200 0.068 0.000 1.130 127 S HN -0.066 nan 8.310 nan 0.000 0.470 128 L N 1.414 122.320 121.223 -0.528 0.000 2.093 128 L HA -0.005 4.341 4.340 0.010 0.000 0.208 128 L C 2.664 179.396 176.870 -0.230 0.000 1.085 128 L CA 1.418 55.953 54.840 -0.507 0.000 0.755 128 L CB -0.634 41.106 42.059 -0.531 0.000 0.904 128 L HN 0.893 nan 8.230 nan 0.000 0.435 129 N N -0.008 118.672 118.700 -0.034 0.000 2.069 129 N HA -0.238 4.508 4.740 0.010 0.000 0.191 129 N C 1.731 177.173 175.510 -0.112 0.000 1.031 129 N CA 1.344 54.433 53.050 0.065 0.000 0.852 129 N CB 0.135 38.721 38.487 0.165 0.000 1.018 129 N HN 0.358 nan 8.380 nan 0.000 0.423 130 E N -0.025 120.096 120.200 -0.132 0.000 2.152 130 E HA -0.147 4.209 4.350 0.010 0.000 0.192 130 E C 1.886 178.036 176.600 -0.751 0.000 0.983 130 E CA 0.397 56.613 56.400 -0.307 0.000 0.818 130 E CB 0.040 29.678 29.700 -0.104 0.000 0.758 130 E HN 0.303 nan 8.360 nan 0.000 0.467 131 L N 0.470 121.387 121.223 -0.509 0.000 2.027 131 L HA -0.134 4.212 4.340 0.010 0.000 0.206 131 L C 2.160 178.876 176.870 -0.256 0.000 1.074 131 L CA 1.324 55.946 54.840 -0.364 0.000 0.745 131 L CB -0.320 41.766 42.059 0.043 0.000 0.898 131 L HN -0.056 nan 8.230 nan 0.000 0.433 132 V N 0.046 119.733 119.914 -0.379 0.000 2.295 132 V HA -0.301 3.825 4.120 0.010 0.000 0.246 132 V C 2.267 178.117 176.094 -0.407 0.000 1.049 132 V CA 2.097 64.081 62.300 -0.526 0.000 1.024 132 V CB -0.726 30.534 31.823 -0.937 0.000 0.648 132 V HN 0.475 nan 8.190 nan 0.000 0.447 133 D N -1.318 118.888 120.400 -0.324 0.000 2.144 133 D HA -0.195 4.451 4.640 0.010 0.000 0.199 133 D C 1.887 178.071 176.300 -0.194 0.000 0.984 133 D CA 1.446 55.321 54.000 -0.209 0.000 0.834 133 D CB -0.270 40.451 40.800 -0.133 0.000 0.955 133 D HN 0.608 nan 8.370 nan 0.000 0.465 134 Y N 1.154 121.189 120.300 -0.443 0.000 2.200 134 Y HA -0.175 4.380 4.550 0.009 0.000 0.290 134 Y C 2.012 177.701 175.900 -0.351 0.000 1.137 134 Y CA 1.535 59.383 58.100 -0.420 0.000 1.163 134 Y CB -0.304 37.767 38.460 -0.647 0.000 0.988 134 Y HN 0.114 nan 8.280 nan 0.000 0.518 135 H N 0.454 119.392 119.070 -0.219 0.000 2.562 135 H HA 0.094 4.658 4.556 0.012 0.000 0.272 135 H C 1.627 176.793 175.328 -0.271 0.000 1.019 135 H CA 0.674 56.550 56.048 -0.287 0.000 1.160 135 H CB 0.122 29.722 29.762 -0.270 0.000 1.334 135 H HN 0.478 nan 8.280 nan 0.000 0.611 136 R N -0.087 120.314 120.500 -0.165 0.000 2.210 136 R HA -0.004 4.342 4.340 0.010 0.000 0.203 136 R C 1.715 178.012 176.300 -0.006 0.000 1.010 136 R CA 1.035 57.082 56.100 -0.089 0.000 1.008 136 R CB 0.435 30.672 30.300 -0.104 0.000 0.923 136 R HN 0.178 nan 8.270 nan 0.000 0.469 137 S N -1.617 114.032 115.700 -0.086 0.000 2.603 137 S HA 0.164 4.640 4.470 0.010 0.000 0.232 137 S C 0.324 174.914 174.600 -0.016 0.000 1.016 137 S CA -0.447 57.681 58.200 -0.122 0.000 0.976 137 S CB 0.994 64.081 63.200 -0.189 0.000 0.921 137 S HN -0.121 nan 8.310 nan 0.000 0.516 138 T N 1.994 116.495 114.554 -0.088 0.000 2.879 138 T HA 0.508 4.864 4.350 0.010 0.000 0.290 138 T C -0.528 174.114 174.700 -0.097 0.000 0.993 138 T CA -0.408 61.600 62.100 -0.153 0.000 0.975 138 T CB 1.786 70.227 68.868 -0.710 0.000 0.981 138 T HN 0.197 nan 8.240 nan 0.000 0.439 139 S N 1.445 116.985 115.700 -0.266 0.000 2.558 139 S HA 0.049 4.525 4.470 0.010 0.000 0.291 139 S C 1.704 176.204 174.600 -0.167 0.000 1.306 139 S CA -0.299 57.598 58.200 -0.506 0.000 1.056 139 S CB 0.178 63.015 63.200 -0.605 0.000 0.836 139 S HN 0.632 nan 8.310 nan 0.000 0.504 140 V N 2.530 122.265 119.914 -0.300 0.000 3.129 140 V HA 0.243 4.369 4.120 0.010 0.000 0.259 140 V C 0.951 176.936 176.094 -0.182 0.000 1.116 140 V CA 0.733 62.756 62.300 -0.461 0.000 1.127 140 V CB -0.476 30.783 31.823 -0.940 0.000 0.742 140 V HN 0.631 nan 8.190 nan 0.000 0.474 141 S N -0.148 115.494 115.700 -0.096 0.000 2.549 141 S HA 0.515 4.991 4.470 0.010 0.000 0.297 141 S C 0.656 175.162 174.600 -0.157 0.000 1.115 141 S CA -0.750 57.507 58.200 0.095 0.000 1.059 141 S CB 1.721 64.932 63.200 0.018 0.000 1.046 141 S HN 0.431 nan 8.310 nan 0.000 0.506 142 R N 2.510 122.885 120.500 -0.209 0.000 2.334 142 R HA 0.204 4.550 4.340 0.010 0.000 0.216 142 R C 0.755 176.931 176.300 -0.207 0.000 0.905 142 R CA 0.387 56.263 56.100 -0.374 0.000 1.064 142 R CB -0.047 29.871 30.300 -0.637 0.000 1.046 142 R HN 0.663 nan 8.270 nan 0.000 0.508 143 N N -0.613 118.002 118.700 -0.141 0.000 2.463 143 N HA 0.008 4.754 4.740 0.010 0.000 0.183 143 N C -0.312 175.099 175.510 -0.165 0.000 1.064 143 N CA 0.254 53.232 53.050 -0.120 0.000 0.879 143 N CB 0.617 39.059 38.487 -0.074 0.000 1.148 143 N HN -0.053 nan 8.380 nan 0.000 0.451 144 Q N -0.269 119.380 119.800 -0.252 0.000 2.495 144 Q HA 0.356 4.702 4.340 0.010 0.000 0.287 144 Q C -1.387 174.402 176.000 -0.352 0.000 1.078 144 Q CA -0.693 54.906 55.803 -0.339 0.000 0.793 144 Q CB 1.468 29.779 28.738 -0.712 0.000 1.459 144 Q HN -0.095 nan 8.270 nan 0.000 0.422 145 Q N 1.333 120.953 119.800 -0.301 0.000 2.441 145 Q HA 0.394 4.740 4.340 0.010 0.000 0.234 145 Q C -0.890 174.814 176.000 -0.494 0.000 1.078 145 Q CA 0.196 55.757 55.803 -0.404 0.000 0.907 145 Q CB 0.098 28.782 28.738 -0.090 0.000 1.269 145 Q HN 0.525 nan 8.270 nan 0.000 0.502 146 I N 3.074 123.238 120.570 -0.676 0.000 2.382 146 I HA 0.346 4.522 4.170 0.010 0.000 0.285 146 I C -0.616 175.147 176.117 -0.590 0.000 1.007 146 I CA -0.628 60.414 61.300 -0.430 0.000 1.142 146 I CB 0.745 38.592 38.000 -0.255 0.000 1.289 146 I HN 0.236 nan 8.210 nan 0.000 0.453 147 F N 5.880 125.797 119.950 -0.055 0.000 2.427 147 F HA 0.454 4.990 4.527 0.016 0.000 0.346 147 F C 0.308 176.042 175.800 -0.109 0.000 1.120 147 F CA -0.828 57.113 58.000 -0.100 0.000 1.033 147 F CB 1.151 40.101 39.000 -0.084 0.000 1.126 147 F HN 0.167 nan 8.300 nan 0.000 0.462 148 L N 4.857 126.020 121.223 -0.100 0.000 2.513 148 L HA 0.248 4.594 4.340 0.010 0.000 0.272 148 L C 0.072 176.921 176.870 -0.035 0.000 1.187 148 L CA 0.140 54.795 54.840 -0.309 0.000 0.895 148 L CB 0.145 41.598 42.059 -1.009 0.000 1.147 148 L HN 0.724 nan 8.230 nan 0.000 0.483 149 R N 0.968 121.619 120.500 0.251 0.000 2.673 149 R HA 0.459 4.805 4.340 0.010 0.000 0.281 149 R C -1.290 175.300 176.300 0.483 0.000 0.991 149 R CA -1.008 55.285 56.100 0.320 0.000 0.896 149 R CB 1.344 31.766 30.300 0.204 0.000 1.201 149 R HN 0.278 nan 8.270 nan 0.000 0.457 150 D N 3.138 123.765 120.400 0.379 0.000 2.488 150 D HA 0.073 4.719 4.640 0.010 0.000 0.238 150 D C 0.633 177.040 176.300 0.178 0.000 1.138 150 D CA 0.129 54.283 54.000 0.257 0.000 0.873 150 D CB 0.490 41.431 40.800 0.236 0.000 1.183 150 D HN 0.554 nan 8.370 nan 0.000 0.458 151 I N -1.455 119.176 120.570 0.101 0.000 2.836 151 I HA 0.076 4.252 4.170 0.010 0.000 0.285 151 I C 0.486 176.676 176.117 0.123 0.000 1.174 151 I CA -0.165 61.200 61.300 0.108 0.000 1.405 151 I CB 0.445 38.500 38.000 0.092 0.000 1.385 151 I HN 0.080 nan 8.210 nan 0.000 0.594 152 E N 5.108 125.378 120.200 0.117 0.000 2.052 152 E HA 0.161 4.517 4.350 0.010 0.000 0.283 152 E C -0.757 175.895 176.600 0.087 0.000 1.071 152 E CA -0.294 56.168 56.400 0.103 0.000 0.851 152 E CB 0.753 30.514 29.700 0.100 0.000 1.066 152 E HN 0.604 nan 8.360 nan 0.000 0.396 153 Q N 0.973 120.822 119.800 0.082 0.000 2.417 153 Q HA 0.190 4.536 4.340 0.010 0.000 0.241 153 Q C -0.145 175.886 176.000 0.052 0.000 1.008 153 Q CA -0.334 55.512 55.803 0.071 0.000 0.901 153 Q CB 1.226 29.994 28.738 0.050 0.000 1.259 153 Q HN 0.292 nan 8.270 nan 0.000 0.489 154 V N 4.188 124.130 119.914 0.046 0.000 2.455 154 V HA 0.143 4.269 4.120 0.010 0.000 0.273 154 V C -1.181 174.925 176.094 0.020 0.000 1.045 154 V CA -1.090 61.230 62.300 0.032 0.000 0.976 154 V CB 0.097 31.940 31.823 0.032 0.000 0.993 154 V HN 0.792 nan 8.190 nan 0.000 0.475 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.106 63.100 0.010 0.000 0.800 155 P CB 0.000 31.707 31.700 0.012 0.000 0.726