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 3ny2_1_E DATA FIRST_RESID 98 DATA SEQUENCE LCGRVFKVGE PTYSCRDCAV DPTCVLCMEC FLGSIHRDHR YRMTTSGGGG DATA SEQUENCE FCDCGDTEAW KEGPYCQKHE 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 98 L HA 0.000 nan 4.340 nan 0.000 0.000 98 L C 0.000 176.646 176.870 -0.373 0.000 0.000 98 L CA 0.000 54.752 54.840 -0.147 0.000 0.000 98 L CB 0.000 41.994 42.059 -0.108 0.000 0.000 99 C N 0.394 119.435 119.300 -0.431 0.000 2.610 99 C HA 0.471 5.001 4.460 0.118 0.000 0.285 99 C C 2.195 177.085 174.990 -0.167 0.000 1.267 99 C CA 2.289 61.048 59.018 -0.431 0.000 1.716 99 C CB -0.837 26.851 27.740 -0.086 0.000 2.117 99 C HN 2.058 nan 8.230 nan 0.000 0.481 100 G N 0.428 109.183 108.800 -0.076 0.000 2.184 100 G HA2 -0.266 3.765 3.960 0.118 0.000 0.264 100 G HA3 -0.266 3.765 3.960 0.118 0.000 0.264 100 G C 0.471 175.421 174.900 0.084 0.000 0.975 100 G CA 0.507 45.588 45.100 -0.031 0.000 0.642 100 G HN 0.850 nan 8.290 nan 0.000 0.536 101 R N 0.526 121.028 120.500 0.004 0.000 2.537 101 R HA 0.256 4.667 4.340 0.118 0.000 0.281 101 R C 0.269 176.512 176.300 -0.094 0.000 0.988 101 R CA 0.314 56.376 56.100 -0.062 0.000 1.077 101 R CB 0.217 30.422 30.300 -0.159 0.000 0.932 101 R HN 0.131 nan 8.270 nan 0.000 0.409 102 V N 6.666 126.551 119.914 -0.049 0.000 2.498 102 V HA 0.146 4.336 4.120 0.118 0.000 0.279 102 V C 0.143 176.142 176.094 -0.158 0.000 1.048 102 V CA -0.234 62.008 62.300 -0.096 0.000 0.967 102 V CB 0.732 32.537 31.823 -0.029 0.000 0.988 102 V HN 0.498 nan 8.190 nan 0.000 0.473 103 F N 4.067 123.983 119.950 -0.057 0.000 2.443 103 F HA 0.322 4.919 4.527 0.116 0.000 0.353 103 F C 0.886 176.663 175.800 -0.039 0.000 1.101 103 F CA -0.041 57.940 58.000 -0.033 0.000 1.226 103 F CB 0.548 39.521 39.000 -0.044 0.000 1.140 103 F HN 0.361 nan 8.300 nan 0.000 0.557 104 K N 2.055 122.581 120.400 0.209 0.000 2.118 104 K HA 0.404 4.795 4.320 0.118 0.000 0.267 104 K C -0.830 175.825 176.600 0.092 0.000 0.991 104 K CA -0.913 55.440 56.287 0.109 0.000 0.916 104 K CB 1.431 33.980 32.500 0.081 0.000 1.041 104 K HN 0.269 nan 8.250 nan 0.000 0.455 105 V N 2.612 122.552 119.914 0.044 0.000 2.555 105 V HA -0.065 4.126 4.120 0.118 0.000 0.299 105 V C 1.407 177.511 176.094 0.016 0.000 1.012 105 V CA 1.735 64.044 62.300 0.017 0.000 1.180 105 V CB -0.304 31.523 31.823 0.006 0.000 0.887 105 V HN 1.191 nan 8.190 nan 0.000 0.476 106 G N 3.334 112.132 108.800 -0.004 0.000 2.195 106 G HA2 -0.253 3.777 3.960 0.118 0.000 0.246 106 G HA3 -0.253 3.777 3.960 0.118 0.000 0.246 106 G C 0.173 175.075 174.900 0.004 0.000 0.984 106 G CA 0.265 45.360 45.100 -0.009 0.000 0.633 106 G HN 0.755 nan 8.290 nan 0.000 0.525 107 E N 1.743 121.970 120.200 0.045 0.000 2.384 107 E HA 0.384 4.805 4.350 0.118 0.000 0.266 107 E C -2.144 174.465 176.600 0.016 0.000 1.012 107 E CA -1.660 54.804 56.400 0.107 0.000 0.901 107 E CB 0.793 30.663 29.700 0.284 0.000 0.967 107 E HN 0.172 nan 8.360 nan 0.000 0.435 108 P HA 0.018 nan 4.420 nan 0.000 0.271 108 P C -1.018 176.179 177.300 -0.171 0.000 1.220 108 P CA -0.032 62.987 63.100 -0.135 0.000 0.768 108 P CB 0.903 32.562 31.700 -0.068 0.000 0.848 109 T N 0.608 114.889 114.554 -0.455 0.000 2.908 109 T HA 0.647 5.067 4.350 0.118 0.000 0.290 109 T C -1.170 173.207 174.700 -0.539 0.000 1.034 109 T CA -0.652 61.194 62.100 -0.423 0.000 1.010 109 T CB 0.787 69.265 68.868 -0.651 0.000 1.068 109 T HN 0.130 nan 8.240 nan 0.000 0.481 110 Y N 0.495 120.735 120.300 -0.099 0.000 2.391 110 Y HA 0.668 5.289 4.550 0.118 0.000 0.341 110 Y C 0.407 176.308 175.900 0.002 0.000 0.965 110 Y CA -0.841 57.140 58.100 -0.199 0.000 1.067 110 Y CB 2.514 40.596 38.460 -0.630 0.000 1.199 110 Y HN 0.842 nan 8.280 nan 0.000 0.450 111 S N 2.134 117.934 115.700 0.167 0.000 2.502 111 S HA 0.483 5.024 4.470 0.118 0.000 0.304 111 S C -1.251 173.539 174.600 0.318 0.000 1.097 111 S CA -0.561 57.785 58.200 0.243 0.000 1.045 111 S CB 0.800 64.062 63.200 0.103 0.000 1.019 111 S HN 0.855 nan 8.310 nan 0.000 0.481 112 C N 6.586 126.133 119.300 0.413 0.000 2.265 112 C HA 0.519 5.049 4.460 0.118 0.000 0.332 112 C C 1.674 176.848 174.990 0.307 0.000 1.248 112 C CA -0.601 58.657 59.018 0.400 0.000 1.727 112 C CB -0.689 27.253 27.740 0.337 0.000 2.348 112 C HN 1.108 nan 8.230 nan 0.000 0.519 113 R N 2.336 122.985 120.500 0.248 0.000 2.189 113 R HA -0.052 4.359 4.340 0.118 0.000 0.218 113 R C 0.957 177.358 176.300 0.169 0.000 1.074 113 R CA 1.148 57.343 56.100 0.158 0.000 0.991 113 R CB 0.108 30.476 30.300 0.114 0.000 0.883 113 R HN 0.747 nan 8.270 nan 0.000 0.457 114 D N 0.136 120.689 120.400 0.256 0.000 2.137 114 D HA -0.059 4.652 4.640 0.118 0.000 0.202 114 D C 1.583 178.050 176.300 0.277 0.000 0.970 114 D CA 1.022 55.176 54.000 0.256 0.000 0.837 114 D CB 0.030 41.023 40.800 0.321 0.000 0.981 114 D HN 0.228 nan 8.370 nan 0.000 0.475 115 C N 0.750 120.274 119.300 0.374 0.000 3.019 115 C HA 0.532 5.063 4.460 0.118 0.000 0.295 115 C C 1.185 176.348 174.990 0.288 0.000 1.256 115 C CA -0.927 58.342 59.018 0.418 0.000 1.706 115 C CB -0.486 27.634 27.740 0.633 0.000 2.153 115 C HN 0.190 nan 8.230 nan 0.000 0.618 116 A N 1.124 123.992 122.820 0.079 0.000 2.488 116 A HA 0.399 4.790 4.320 0.118 0.000 0.249 116 A C 1.216 178.668 177.584 -0.221 0.000 1.083 116 A CA 0.200 52.017 52.037 -0.367 0.000 0.768 116 A CB 0.346 19.115 19.000 -0.385 0.000 1.017 116 A HN 0.231 nan 8.150 nan 0.000 0.496 117 V N 1.929 121.660 119.914 -0.304 0.000 2.548 117 V HA -0.036 4.155 4.120 0.118 0.000 0.249 117 V C 0.815 176.823 176.094 -0.145 0.000 1.055 117 V CA 2.278 64.477 62.300 -0.169 0.000 1.065 117 V CB -1.102 30.628 31.823 -0.155 0.000 0.681 117 V HN 1.093 nan 8.190 nan 0.000 0.462 118 D N -2.084 118.200 120.400 -0.193 0.000 2.570 118 D HA 0.293 5.003 4.640 0.118 0.000 0.244 118 D C -2.350 173.864 176.300 -0.145 0.000 1.178 118 D CA -1.532 52.388 54.000 -0.134 0.000 0.881 118 D CB 1.475 42.211 40.800 -0.106 0.000 1.453 118 D HN -0.135 nan 8.370 nan 0.000 0.447 119 P HA -0.095 nan 4.420 nan 0.000 0.228 119 P C 1.035 178.282 177.300 -0.089 0.000 1.151 119 P CA 1.142 64.192 63.100 -0.083 0.000 0.770 119 P CB -0.207 31.458 31.700 -0.058 0.000 0.786 120 T N -3.908 110.589 114.554 -0.096 0.000 3.113 120 T HA 0.018 4.439 4.350 0.118 0.000 0.256 120 T C 0.846 175.494 174.700 -0.086 0.000 1.131 120 T CA -0.145 61.908 62.100 -0.077 0.000 1.074 120 T CB -1.310 67.526 68.868 -0.053 0.000 0.944 120 T HN -0.019 nan 8.240 nan 0.000 0.516 121 C N 2.615 121.807 119.300 -0.180 0.000 2.657 121 C HA 0.651 5.182 4.460 0.118 0.000 0.404 121 C C 0.513 175.466 174.990 -0.062 0.000 1.369 121 C CA -0.989 57.857 59.018 -0.286 0.000 1.665 121 C CB -1.208 26.054 27.740 -0.797 0.000 2.453 121 C HN 0.506 nan 8.230 nan 0.000 0.599 122 V N 6.675 126.705 119.914 0.193 0.000 2.841 122 V HA 0.708 4.899 4.120 0.118 0.000 0.310 122 V C -0.990 175.412 176.094 0.513 0.000 1.090 122 V CA -0.539 61.950 62.300 0.315 0.000 0.930 122 V CB 1.925 33.828 31.823 0.132 0.000 1.014 122 V HN 0.791 nan 8.190 nan 0.000 0.425 123 L N 5.991 127.507 121.223 0.488 0.000 2.342 123 L HA 0.663 5.073 4.340 0.118 0.000 0.271 123 L C 0.324 177.541 176.870 0.579 0.000 1.008 123 L CA -0.694 54.419 54.840 0.456 0.000 0.818 123 L CB 1.815 44.052 42.059 0.297 0.000 1.296 123 L HN 0.975 nan 8.230 nan 0.000 0.427 124 C N 0.600 120.197 119.300 0.496 0.000 2.563 124 C HA 0.246 4.777 4.460 0.118 0.000 0.358 124 C C 1.805 177.015 174.990 0.366 0.000 1.336 124 C CA -0.614 58.690 59.018 0.476 0.000 2.454 124 C CB 0.636 28.455 27.740 0.132 0.000 2.448 124 C HN 1.054 nan 8.230 nan 0.000 0.670 125 M N 1.313 121.125 119.600 0.352 0.000 2.065 125 M HA -0.036 4.515 4.480 0.118 0.000 0.259 125 M C 2.566 178.893 176.300 0.044 0.000 1.069 125 M CA 2.841 58.257 55.300 0.193 0.000 1.110 125 M CB -0.821 31.935 32.600 0.260 0.000 1.328 125 M HN 1.036 nan 8.290 nan 0.000 0.405 126 E N -0.533 119.699 120.200 0.053 0.000 2.077 126 E HA -0.222 4.198 4.350 0.118 0.000 0.193 126 E C 1.735 178.299 176.600 -0.060 0.000 0.989 126 E CA 1.908 58.300 56.400 -0.013 0.000 0.800 126 E CB -1.630 28.065 29.700 -0.009 0.000 0.746 126 E HN 0.809 nan 8.360 nan 0.000 0.452 127 C N -0.673 118.618 119.300 -0.014 0.000 2.476 127 C HA 0.089 4.620 4.460 0.118 0.000 0.278 127 C C 2.435 177.385 174.990 -0.068 0.000 1.274 127 C CA 0.624 59.617 59.018 -0.043 0.000 1.713 127 C CB -1.186 26.590 27.740 0.059 0.000 2.039 127 C HN 0.722 nan 8.230 nan 0.000 0.484 128 F N 1.767 121.598 119.950 -0.198 0.000 2.120 128 F HA -0.154 4.443 4.527 0.116 0.000 0.300 128 F C 1.975 177.575 175.800 -0.335 0.000 1.095 128 F CA 1.638 59.449 58.000 -0.316 0.000 1.249 128 F CB -0.471 38.167 39.000 -0.604 0.000 0.995 128 F HN 0.125 nan 8.300 nan 0.000 0.480 129 L N -0.529 120.437 121.223 -0.429 0.000 2.395 129 L HA 0.045 4.456 4.340 0.118 0.000 0.218 129 L C 2.157 178.811 176.870 -0.358 0.000 1.130 129 L CA 0.843 55.401 54.840 -0.469 0.000 0.826 129 L CB -0.873 41.039 42.059 -0.245 0.000 0.941 129 L HN 0.321 nan 8.230 nan 0.000 0.451 130 G N -0.817 107.810 108.800 -0.287 0.000 3.523 130 G HA2 0.159 4.189 3.960 0.118 0.000 0.270 130 G HA3 0.159 4.189 3.960 0.118 0.000 0.270 130 G C 0.305 175.055 174.900 -0.250 0.000 1.134 130 G CA 0.269 45.227 45.100 -0.236 0.000 0.825 130 G HN 0.325 nan 8.290 nan 0.000 0.534 131 S N -0.755 114.745 115.700 -0.333 0.000 2.709 131 S HA 0.476 5.017 4.470 0.118 0.000 0.302 131 S C 1.288 175.616 174.600 -0.454 0.000 1.127 131 S CA -0.571 57.415 58.200 -0.357 0.000 0.905 131 S CB 1.329 64.343 63.200 -0.310 0.000 1.151 131 S HN 0.344 nan 8.310 nan 0.000 0.510 132 I N -1.831 118.400 120.570 -0.564 0.000 2.830 132 I HA -0.008 4.233 4.170 0.118 0.000 0.263 132 I C 1.694 177.410 176.117 -0.669 0.000 1.230 132 I CA 0.870 61.858 61.300 -0.520 0.000 1.480 132 I CB -0.704 37.034 38.000 -0.436 0.000 1.095 132 I HN 0.619 nan 8.210 nan 0.000 0.455 133 H N 1.660 120.372 119.070 -0.597 0.000 2.546 133 H HA 0.099 4.722 4.556 0.112 0.000 0.277 133 H C 2.661 177.794 175.328 -0.324 0.000 1.004 133 H CA 1.315 56.989 56.048 -0.624 0.000 1.231 133 H CB -0.264 29.291 29.762 -0.345 0.000 1.382 133 H HN 0.578 nan 8.280 nan 0.000 0.580 134 R N 1.408 121.581 120.500 -0.544 0.000 2.193 134 R HA -0.082 4.329 4.340 0.118 0.000 0.229 134 R C 1.600 177.854 176.300 -0.077 0.000 1.110 134 R CA 1.615 57.328 56.100 -0.645 0.000 0.988 134 R CB -1.565 28.277 30.300 -0.762 0.000 0.871 134 R HN 0.673 nan 8.270 nan 0.000 0.458 135 D N -0.628 119.817 120.400 0.076 0.000 2.424 135 D HA 0.216 4.926 4.640 0.118 0.000 0.220 135 D C 0.277 176.791 176.300 0.356 0.000 1.150 135 D CA -0.491 53.630 54.000 0.203 0.000 0.831 135 D CB -0.306 40.568 40.800 0.123 0.000 0.981 135 D HN 0.812 nan 8.370 nan 0.000 0.500 136 H N -1.395 117.802 119.070 0.212 0.000 2.630 136 H HA 0.713 5.340 4.556 0.118 0.000 0.343 136 H C 0.943 176.478 175.328 0.345 0.000 1.232 136 H CA -0.997 55.205 56.048 0.256 0.000 1.294 136 H CB 1.471 31.411 29.762 0.298 0.000 1.746 136 H HN 0.325 nan 8.280 nan 0.000 0.593 137 R N 1.441 122.156 120.500 0.358 0.000 2.345 137 R HA 0.186 4.597 4.340 0.118 0.000 0.331 137 R C -0.870 175.624 176.300 0.323 0.000 1.067 137 R CA -0.034 56.212 56.100 0.244 0.000 0.962 137 R CB -1.712 28.668 30.300 0.133 0.000 0.987 137 R HN 0.591 nan 8.270 nan 0.000 0.451 138 Y N -1.259 119.173 120.300 0.221 0.000 2.686 138 Y HA 0.825 5.446 4.550 0.119 0.000 0.330 138 Y C 0.026 175.986 175.900 0.101 0.000 1.082 138 Y CA -1.978 56.246 58.100 0.205 0.000 1.158 138 Y CB 1.791 40.443 38.460 0.320 0.000 1.333 138 Y HN 0.627 nan 8.280 nan 0.000 0.519 139 R N 2.694 123.318 120.500 0.208 0.000 2.522 139 R HA 0.421 4.831 4.340 0.118 0.000 0.283 139 R C -1.788 174.515 176.300 0.005 0.000 1.074 139 R CA -0.844 55.266 56.100 0.016 0.000 0.925 139 R CB 1.752 32.042 30.300 -0.016 0.000 1.205 139 R HN 0.930 nan 8.270 nan 0.000 0.436 140 M N 4.356 123.899 119.600 -0.096 0.000 2.180 140 M HA 0.321 4.872 4.480 0.118 0.000 0.350 140 M C -1.160 174.973 176.300 -0.277 0.000 1.125 140 M CA 0.056 55.144 55.300 -0.355 0.000 1.031 140 M CB 1.202 33.570 32.600 -0.386 0.000 1.623 140 M HN 0.846 nan 8.290 nan 0.000 0.451 141 T N 1.137 115.499 114.554 -0.321 0.000 2.906 141 T HA 0.589 5.010 4.350 0.118 0.000 0.295 141 T C -0.360 174.180 174.700 -0.268 0.000 1.061 141 T CA -0.672 61.286 62.100 -0.238 0.000 1.000 141 T CB 1.352 70.109 68.868 -0.184 0.000 1.103 141 T HN 0.596 nan 8.240 nan 0.000 0.486 142 T N 2.538 116.974 114.554 -0.197 0.000 2.851 142 T HA 0.391 4.812 4.350 0.118 0.000 0.298 142 T C 0.559 175.140 174.700 -0.198 0.000 0.977 142 T CA -0.242 61.753 62.100 -0.175 0.000 1.126 142 T CB 0.928 69.730 68.868 -0.111 0.000 0.916 142 T HN 0.802 nan 8.240 nan 0.000 0.529 143 S N 1.851 117.410 115.700 -0.235 0.000 2.564 143 S HA 0.333 4.874 4.470 0.118 0.000 0.278 143 S C 1.552 176.076 174.600 -0.126 0.000 1.333 143 S CA -0.472 57.580 58.200 -0.248 0.000 1.048 143 S CB 0.414 63.428 63.200 -0.312 0.000 0.900 143 S HN 0.876 nan 8.310 nan 0.000 0.505 144 G N 2.233 110.967 108.800 -0.111 0.000 2.920 144 G HA2 0.463 4.493 3.960 0.118 0.000 0.208 144 G HA3 0.463 4.493 3.960 0.118 0.000 0.208 144 G C 0.779 175.653 174.900 -0.043 0.000 1.159 144 G CA 0.178 45.238 45.100 -0.068 0.000 0.784 144 G HN 1.502 nan 8.290 nan 0.000 0.535 145 G N -1.757 107.024 108.800 -0.031 0.000 2.712 145 G HA2 0.498 4.529 3.960 0.118 0.000 0.686 145 G HA3 0.498 4.529 3.960 0.118 0.000 0.686 145 G C 0.430 175.321 174.900 -0.016 0.000 1.181 145 G CA -0.054 45.049 45.100 0.006 0.000 0.762 145 G HN 2.120 nan 8.290 nan 0.000 0.641 146 G N -0.424 108.368 108.800 -0.013 0.000 2.760 146 G HA2 0.480 4.511 3.960 0.118 0.000 0.246 146 G HA3 0.480 4.511 3.960 0.118 0.000 0.246 146 G C 1.376 176.193 174.900 -0.138 0.000 1.359 146 G CA 1.179 46.211 45.100 -0.113 0.000 0.861 146 G HN 3.239 nan 8.290 nan 0.000 0.541 147 G N -2.288 106.290 108.800 -0.371 0.000 2.796 147 G HA2 0.361 4.391 3.960 0.118 0.000 0.226 147 G HA3 0.361 4.391 3.960 0.118 0.000 0.226 147 G C -0.337 174.190 174.900 -0.622 0.000 1.381 147 G CA 0.456 45.314 45.100 -0.403 0.000 0.867 147 G HN 1.897 nan 8.290 nan 0.000 0.552 148 F N -1.264 118.813 119.950 0.210 0.000 2.613 148 F HA 0.591 5.191 4.527 0.122 0.000 0.314 148 F C 0.865 176.778 175.800 0.188 0.000 1.075 148 F CA -0.604 57.463 58.000 0.111 0.000 0.945 148 F CB 1.558 40.588 39.000 0.050 0.000 1.310 148 F HN 0.745 nan 8.300 nan 0.000 0.467 149 C N 2.136 121.555 119.300 0.199 0.000 2.629 149 C HA 0.190 4.721 4.460 0.118 0.000 0.410 149 C C 0.987 176.135 174.990 0.263 0.000 1.339 149 C CA -0.271 58.888 59.018 0.235 0.000 1.810 149 C CB -0.700 27.078 27.740 0.063 0.000 2.549 149 C HN 0.767 nan 8.230 nan 0.000 0.589 150 D N 3.354 123.966 120.400 0.353 0.000 2.325 150 D HA 0.050 4.761 4.640 0.118 0.000 0.234 150 D C 0.665 177.178 176.300 0.356 0.000 1.122 150 D CA 0.234 54.455 54.000 0.367 0.000 0.850 150 D CB -0.097 40.970 40.800 0.444 0.000 0.921 150 D HN 0.673 nan 8.370 nan 0.000 0.513 151 C N 0.384 119.800 119.300 0.194 0.000 2.651 151 C HA 0.385 4.915 4.460 0.118 0.000 0.410 151 C C 1.852 176.806 174.990 -0.061 0.000 1.372 151 C CA 1.186 60.238 59.018 0.057 0.000 1.707 151 C CB -1.293 26.558 27.740 0.186 0.000 2.501 151 C HN 0.718 nan 8.230 nan 0.000 0.598 152 G N 4.832 113.439 108.800 -0.322 0.000 2.254 152 G HA2 -0.205 3.826 3.960 0.118 0.000 0.225 152 G HA3 -0.205 3.826 3.960 0.118 0.000 0.225 152 G C -0.105 174.578 174.900 -0.361 0.000 1.003 152 G CA 0.289 45.023 45.100 -0.610 0.000 0.622 152 G HN 0.748 nan 8.290 nan 0.000 0.507 153 D N 1.023 121.364 120.400 -0.098 0.000 2.348 153 D HA 0.507 5.218 4.640 0.118 0.000 0.259 153 D C 1.524 177.861 176.300 0.060 0.000 1.296 153 D CA 0.953 54.956 54.000 0.006 0.000 0.931 153 D CB 0.814 41.658 40.800 0.075 0.000 1.067 153 D HN 0.070 nan 8.370 nan 0.000 0.503 154 T N 2.129 116.686 114.554 0.007 0.000 2.915 154 T HA -0.155 4.265 4.350 0.118 0.000 0.269 154 T C 1.455 176.206 174.700 0.085 0.000 1.071 154 T CA 1.011 63.144 62.100 0.056 0.000 1.132 154 T CB 0.070 68.979 68.868 0.068 0.000 0.878 154 T HN 0.260 nan 8.240 nan 0.000 0.479 155 E N -0.024 120.202 120.200 0.044 0.000 2.481 155 E HA 0.327 4.748 4.350 0.118 0.000 0.195 155 E C 1.711 178.287 176.600 -0.040 0.000 1.047 155 E CA 0.495 56.902 56.400 0.013 0.000 0.867 155 E CB -0.166 29.533 29.700 -0.002 0.000 0.858 155 E HN 0.507 nan 8.360 nan 0.000 0.513 156 A N -0.705 122.073 122.820 -0.070 0.000 2.195 156 A HA 0.174 4.565 4.320 0.118 0.000 0.210 156 A C -0.263 176.940 177.584 -0.636 0.000 1.165 156 A CA -0.099 51.729 52.037 -0.348 0.000 0.806 156 A CB 0.003 18.771 19.000 -0.387 0.000 0.847 156 A HN 0.206 nan 8.150 nan 0.000 0.482 157 W N -0.753 120.550 121.300 0.005 0.000 2.883 157 W HA 0.506 5.226 4.660 0.100 0.000 0.335 157 W C 0.703 177.256 176.519 0.057 0.000 1.083 157 W CA -0.786 56.577 57.345 0.029 0.000 1.233 157 W CB 1.522 31.006 29.460 0.041 0.000 1.412 157 W HN -0.120 nan 8.180 nan 0.000 0.490 158 K N 1.049 121.624 120.400 0.292 0.000 2.167 158 K HA 0.062 4.453 4.320 0.118 0.000 0.203 158 K C 0.799 177.537 176.600 0.230 0.000 1.052 158 K CA 1.333 57.745 56.287 0.209 0.000 0.956 158 K CB 0.320 32.921 32.500 0.169 0.000 0.735 158 K HN 0.551 nan 8.250 nan 0.000 0.451 159 E N -0.144 120.243 120.200 0.311 0.000 2.408 159 E HA 0.452 4.873 4.350 0.118 0.000 0.275 159 E C -0.002 176.748 176.600 0.249 0.000 0.935 159 E CA -0.557 55.990 56.400 0.244 0.000 0.775 159 E CB 0.762 30.597 29.700 0.224 0.000 1.277 159 E HN 0.202 nan 8.360 nan 0.000 0.455 160 G N 2.069 110.924 108.800 0.092 0.000 2.386 160 G HA2 -0.182 3.849 3.960 0.118 0.000 0.295 160 G HA3 -0.182 3.849 3.960 0.118 0.000 0.295 160 G C -0.619 174.277 174.900 -0.006 0.000 0.979 160 G CA 0.304 45.375 45.100 -0.049 0.000 1.193 160 G HN 0.595 nan 8.290 nan 0.000 0.508 161 P HA -0.050 nan 4.420 nan 0.000 0.230 161 P C 0.118 177.221 177.300 -0.328 0.000 1.158 161 P CA 1.103 64.133 63.100 -0.116 0.000 0.769 161 P CB 0.239 31.912 31.700 -0.044 0.000 0.807 162 Y N -0.405 119.863 120.300 -0.054 0.000 2.524 162 Y HA 0.361 4.928 4.550 0.028 0.000 0.344 162 Y C 1.281 177.122 175.900 -0.099 0.000 1.012 162 Y CA -1.057 57.023 58.100 -0.033 0.000 1.068 162 Y CB 1.138 39.599 38.460 0.002 0.000 1.249 162 Y HN 0.007 nan 8.280 nan 0.000 0.468 163 C N 0.703 120.056 119.300 0.089 0.000 2.354 163 C HA 0.288 4.819 4.460 0.118 0.000 0.381 163 C C 1.669 176.618 174.990 -0.069 0.000 1.240 163 C CA -0.571 58.408 59.018 -0.065 0.000 2.089 163 C CB 1.253 28.909 27.740 -0.140 0.000 2.234 163 C HN 0.992 nan 8.230 nan 0.000 0.544 164 Q N 1.351 121.075 119.800 -0.126 0.000 2.181 164 Q HA -0.133 4.278 4.340 0.118 0.000 0.205 164 Q C 2.072 177.999 176.000 -0.121 0.000 0.980 164 Q CA 3.211 58.946 55.803 -0.114 0.000 0.862 164 Q CB -0.499 28.167 28.738 -0.120 0.000 0.905 164 Q HN 0.969 nan 8.270 nan 0.000 0.429 165 K N 0.679 120.958 120.400 -0.201 0.000 2.103 165 K HA -0.113 4.277 4.320 0.118 0.000 0.204 165 K C 1.604 178.139 176.600 -0.109 0.000 1.052 165 K CA 1.547 57.700 56.287 -0.222 0.000 0.945 165 K CB -0.925 31.351 32.500 -0.374 0.000 0.722 165 K HN 0.761 nan 8.250 nan 0.000 0.443 166 H N 0.180 119.273 119.070 0.038 0.000 2.592 166 H HA 0.111 4.735 4.556 0.113 0.000 0.265 166 H C 0.979 176.332 175.328 0.042 0.000 0.955 166 H CA -0.041 56.064 56.048 0.095 0.000 1.175 166 H CB 0.420 30.296 29.762 0.190 0.000 1.433 166 H HN 0.775 nan 8.280 nan 0.000 0.537 167 E N 0.000 120.220 120.200 0.034 0.000 2.725 167 E HA 0.000 4.421 4.350 0.118 0.000 0.291 167 E CA 0.000 56.251 56.400 -0.248 0.000 0.976 167 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440