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_D DATA FIRST_RESID 95 DATA SEQUENCE LGSLCGRVFK VGEPTYSCRD CAVDPTCVLC MECFLGSIHR DHRYRMTTSG DATA SEQUENCE GGGFCDCGDT EAWKEGPYCQ KHE 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 95 L HA 0.000 nan 4.340 nan 0.000 0.000 95 L C 0.000 176.790 176.870 -0.134 0.000 0.000 95 L CA 0.000 54.805 54.840 -0.058 0.000 0.000 95 L CB 0.000 42.051 42.059 -0.013 0.000 0.000 96 G N -1.453 107.292 108.800 -0.092 0.000 2.350 96 G HA2 0.622 4.585 3.960 0.006 0.000 0.305 96 G HA3 0.622 4.585 3.960 0.006 0.000 0.305 96 G C -0.907 174.086 174.900 0.155 0.000 1.479 96 G CA 0.561 45.576 45.100 -0.142 0.000 0.949 96 G HN 1.586 nan 8.290 nan 0.000 0.651 97 S N -0.697 115.196 115.700 0.323 0.000 2.536 97 S HA 0.740 5.213 4.470 0.006 0.000 0.298 97 S C -0.311 174.408 174.600 0.198 0.000 1.083 97 S CA -0.649 57.710 58.200 0.265 0.000 0.995 97 S CB 1.518 64.880 63.200 0.270 0.000 1.058 97 S HN 0.644 nan 8.310 nan 0.000 0.488 98 L N 1.835 123.066 121.223 0.013 0.000 2.371 98 L HA 0.315 4.658 4.340 0.006 0.000 0.272 98 L C 1.409 178.045 176.870 -0.390 0.000 1.124 98 L CA 0.121 54.861 54.840 -0.166 0.000 0.816 98 L CB 0.763 42.749 42.059 -0.122 0.000 1.129 98 L HN 0.990 nan 8.230 nan 0.000 0.448 99 C N 2.267 121.212 119.300 -0.592 0.000 2.610 99 C HA 0.189 4.653 4.460 0.006 0.000 0.285 99 C C 2.014 176.896 174.990 -0.179 0.000 1.267 99 C CA 0.882 59.563 59.018 -0.562 0.000 1.716 99 C CB -0.905 26.609 27.740 -0.376 0.000 2.117 99 C HN 1.080 nan 8.230 nan 0.000 0.481 100 G N 0.471 109.193 108.800 -0.128 0.000 2.184 100 G HA2 -0.287 3.676 3.960 0.006 0.000 0.264 100 G HA3 -0.287 3.676 3.960 0.006 0.000 0.264 100 G C 0.457 175.407 174.900 0.083 0.000 0.975 100 G CA 0.544 45.605 45.100 -0.064 0.000 0.642 100 G HN 0.860 nan 8.290 nan 0.000 0.536 101 R N 0.395 120.887 120.500 -0.013 0.000 2.537 101 R HA 0.268 4.612 4.340 0.006 0.000 0.281 101 R C 0.473 176.654 176.300 -0.198 0.000 0.988 101 R CA 0.311 56.369 56.100 -0.070 0.000 1.077 101 R CB 0.229 30.466 30.300 -0.106 0.000 0.932 101 R HN 0.142 nan 8.270 nan 0.000 0.409 102 V N 6.555 126.385 119.914 -0.141 0.000 2.461 102 V HA 0.142 4.265 4.120 0.006 0.000 0.275 102 V C 0.103 176.050 176.094 -0.246 0.000 1.047 102 V CA -0.324 61.807 62.300 -0.282 0.000 0.955 102 V CB 0.537 32.259 31.823 -0.169 0.000 0.988 102 V HN 0.471 nan 8.190 nan 0.000 0.471 103 F N 3.618 123.506 119.950 -0.104 0.000 2.484 103 F HA 0.358 4.887 4.527 0.004 0.000 0.360 103 F C 0.719 176.483 175.800 -0.060 0.000 1.101 103 F CA -0.285 57.679 58.000 -0.059 0.000 1.251 103 F CB 0.403 39.364 39.000 -0.065 0.000 1.132 103 F HN 0.378 nan 8.300 nan 0.000 0.570 104 K N 1.678 122.192 120.400 0.190 0.000 2.110 104 K HA 0.462 4.786 4.320 0.006 0.000 0.263 104 K C -0.941 175.695 176.600 0.060 0.000 0.975 104 K CA -0.781 55.560 56.287 0.089 0.000 0.895 104 K CB 1.234 33.776 32.500 0.069 0.000 1.060 104 K HN 0.327 nan 8.250 nan 0.000 0.448 105 V N 2.940 122.869 119.914 0.025 0.000 2.583 105 V HA -0.009 4.114 4.120 0.006 0.000 0.302 105 V C 1.425 177.516 176.094 -0.005 0.000 1.033 105 V CA 1.518 63.819 62.300 0.001 0.000 1.194 105 V CB -0.386 31.434 31.823 -0.004 0.000 0.879 105 V HN 1.131 nan 8.190 nan 0.000 0.482 106 G N 2.964 111.747 108.800 -0.029 0.000 2.176 106 G HA2 -0.251 3.713 3.960 0.006 0.000 0.253 106 G HA3 -0.251 3.713 3.960 0.006 0.000 0.253 106 G C 0.185 175.062 174.900 -0.038 0.000 0.979 106 G CA 0.277 45.356 45.100 -0.036 0.000 0.641 106 G HN 0.792 nan 8.290 nan 0.000 0.530 107 E N 1.678 121.864 120.200 -0.023 0.000 2.384 107 E HA 0.358 4.712 4.350 0.006 0.000 0.266 107 E C -2.179 174.356 176.600 -0.108 0.000 1.012 107 E CA -1.727 54.671 56.400 -0.003 0.000 0.901 107 E CB 0.796 30.561 29.700 0.108 0.000 0.967 107 E HN 0.155 nan 8.360 nan 0.000 0.435 108 P HA 0.014 nan 4.420 nan 0.000 0.271 108 P C -0.968 176.129 177.300 -0.339 0.000 1.220 108 P CA 0.039 62.998 63.100 -0.235 0.000 0.768 108 P CB 0.845 32.464 31.700 -0.136 0.000 0.848 109 T N 0.664 114.882 114.554 -0.560 0.000 2.908 109 T HA 0.632 4.985 4.350 0.006 0.000 0.290 109 T C -1.187 173.129 174.700 -0.641 0.000 1.034 109 T CA -0.668 61.104 62.100 -0.546 0.000 1.010 109 T CB 0.818 69.245 68.868 -0.734 0.000 1.068 109 T HN 0.131 nan 8.240 nan 0.000 0.481 110 Y N 0.447 120.640 120.300 -0.177 0.000 2.376 110 Y HA 0.666 5.218 4.550 0.004 0.000 0.340 110 Y C 0.431 176.310 175.900 -0.035 0.000 0.965 110 Y CA -0.751 57.190 58.100 -0.265 0.000 1.078 110 Y CB 2.594 40.617 38.460 -0.728 0.000 1.193 110 Y HN 0.813 nan 8.280 nan 0.000 0.452 111 S N 2.123 117.915 115.700 0.154 0.000 2.532 111 S HA 0.453 4.926 4.470 0.006 0.000 0.299 111 S C -1.337 173.453 174.600 0.316 0.000 1.105 111 S CA -0.572 57.778 58.200 0.251 0.000 1.018 111 S CB 0.789 64.073 63.200 0.139 0.000 1.021 111 S HN 0.829 nan 8.310 nan 0.000 0.483 112 C N 6.558 126.087 119.300 0.382 0.000 2.265 112 C HA 0.503 4.967 4.460 0.006 0.000 0.332 112 C C 1.638 176.813 174.990 0.308 0.000 1.248 112 C CA -0.589 58.652 59.018 0.371 0.000 1.727 112 C CB -0.799 27.102 27.740 0.267 0.000 2.348 112 C HN 1.089 nan 8.230 nan 0.000 0.519 113 R N 2.326 122.974 120.500 0.246 0.000 2.189 113 R HA -0.056 4.287 4.340 0.006 0.000 0.223 113 R C 0.926 177.321 176.300 0.158 0.000 1.092 113 R CA 1.162 57.359 56.100 0.162 0.000 0.989 113 R CB 0.095 30.464 30.300 0.114 0.000 0.876 113 R HN 0.738 nan 8.270 nan 0.000 0.457 114 D N 0.092 120.618 120.400 0.209 0.000 2.137 114 D HA -0.063 4.580 4.640 0.006 0.000 0.202 114 D C 1.569 177.997 176.300 0.213 0.000 0.970 114 D CA 1.037 55.143 54.000 0.178 0.000 0.837 114 D CB 0.015 40.907 40.800 0.153 0.000 0.981 114 D HN 0.215 nan 8.370 nan 0.000 0.475 115 C N 0.572 120.061 119.300 0.314 0.000 3.019 115 C HA 0.550 5.014 4.460 0.006 0.000 0.295 115 C C 1.148 176.357 174.990 0.365 0.000 1.256 115 C CA -0.914 58.328 59.018 0.373 0.000 1.706 115 C CB -0.531 27.502 27.740 0.489 0.000 2.153 115 C HN 0.198 nan 8.230 nan 0.000 0.618 116 A N 1.130 124.108 122.820 0.264 0.000 2.488 116 A HA 0.378 4.702 4.320 0.006 0.000 0.249 116 A C 1.250 178.781 177.584 -0.087 0.000 1.083 116 A CA 0.244 52.247 52.037 -0.057 0.000 0.768 116 A CB 0.320 19.279 19.000 -0.069 0.000 1.017 116 A HN 0.233 nan 8.150 nan 0.000 0.496 117 V N 2.074 121.865 119.914 -0.206 0.000 2.427 117 V HA -0.060 4.063 4.120 0.006 0.000 0.248 117 V C 0.747 176.774 176.094 -0.111 0.000 1.051 117 V CA 2.340 64.562 62.300 -0.130 0.000 1.048 117 V CB -1.092 30.637 31.823 -0.156 0.000 0.666 117 V HN 1.094 nan 8.190 nan 0.000 0.456 118 D N -3.190 117.118 120.400 -0.153 0.000 2.583 118 D HA 0.333 4.976 4.640 0.006 0.000 0.248 118 D C -2.580 173.658 176.300 -0.104 0.000 1.209 118 D CA -1.671 52.267 54.000 -0.103 0.000 0.848 118 D CB 1.201 41.947 40.800 -0.089 0.000 1.431 118 D HN -0.191 nan 8.370 nan 0.000 0.436 119 P HA -0.061 nan 4.420 nan 0.000 0.228 119 P C 1.130 178.398 177.300 -0.053 0.000 1.151 119 P CA 1.203 64.275 63.100 -0.047 0.000 0.770 119 P CB -0.076 31.605 31.700 -0.033 0.000 0.786 120 T N -4.649 109.865 114.554 -0.067 0.000 3.113 120 T HA 0.002 4.355 4.350 0.006 0.000 0.256 120 T C 0.692 175.356 174.700 -0.059 0.000 1.131 120 T CA -0.101 61.969 62.100 -0.050 0.000 1.074 120 T CB -1.323 67.526 68.868 -0.033 0.000 0.944 120 T HN -0.042 nan 8.240 nan 0.000 0.516 121 C N 2.366 121.576 119.300 -0.150 0.000 2.657 121 C HA 0.668 5.131 4.460 0.006 0.000 0.404 121 C C 0.437 175.415 174.990 -0.019 0.000 1.369 121 C CA -0.845 58.004 59.018 -0.282 0.000 1.665 121 C CB -1.094 26.177 27.740 -0.782 0.000 2.453 121 C HN 0.499 nan 8.230 nan 0.000 0.599 122 V N 6.450 126.486 119.914 0.203 0.000 2.971 122 V HA 0.687 4.810 4.120 0.006 0.000 0.309 122 V C -0.999 175.418 176.094 0.539 0.000 1.130 122 V CA -0.518 61.993 62.300 0.351 0.000 0.964 122 V CB 2.043 33.977 31.823 0.185 0.000 1.029 122 V HN 0.782 nan 8.190 nan 0.000 0.427 123 L N 5.494 127.010 121.223 0.488 0.000 2.342 123 L HA 0.667 5.010 4.340 0.006 0.000 0.271 123 L C 0.216 177.399 176.870 0.522 0.000 1.008 123 L CA -0.692 54.426 54.840 0.464 0.000 0.818 123 L CB 1.863 44.118 42.059 0.326 0.000 1.296 123 L HN 0.945 nan 8.230 nan 0.000 0.427 124 C N 0.339 119.950 119.300 0.519 0.000 2.563 124 C HA 0.262 4.725 4.460 0.006 0.000 0.358 124 C C 1.788 177.021 174.990 0.405 0.000 1.336 124 C CA -0.625 58.712 59.018 0.532 0.000 2.454 124 C CB 0.595 28.576 27.740 0.400 0.000 2.448 124 C HN 1.060 nan 8.230 nan 0.000 0.670 125 M N 0.453 120.279 119.600 0.376 0.000 2.086 125 M HA -0.129 4.355 4.480 0.006 0.000 0.261 125 M C 2.441 178.813 176.300 0.119 0.000 1.067 125 M CA 2.502 57.955 55.300 0.255 0.000 1.116 125 M CB -0.583 32.188 32.600 0.284 0.000 1.348 125 M HN 1.016 nan 8.290 nan 0.000 0.407 126 E N -0.382 119.893 120.200 0.126 0.000 2.038 126 E HA -0.238 4.115 4.350 0.006 0.000 0.195 126 E C 1.909 178.535 176.600 0.044 0.000 1.000 126 E CA 2.193 58.633 56.400 0.066 0.000 0.803 126 E CB -0.227 29.516 29.700 0.072 0.000 0.750 126 E HN 0.677 nan 8.360 nan 0.000 0.448 127 C N 0.272 119.636 119.300 0.107 0.000 2.432 127 C HA -0.113 4.351 4.460 0.006 0.000 0.277 127 C C 2.437 177.442 174.990 0.025 0.000 1.249 127 C CA 0.705 59.781 59.018 0.097 0.000 1.725 127 C CB -1.353 26.490 27.740 0.171 0.000 2.028 127 C HN 0.592 nan 8.230 nan 0.000 0.477 128 F N 1.689 121.563 119.950 -0.127 0.000 2.120 128 F HA -0.153 4.376 4.527 0.003 0.000 0.300 128 F C 1.948 177.560 175.800 -0.312 0.000 1.095 128 F CA 1.668 59.505 58.000 -0.271 0.000 1.249 128 F CB -0.452 38.217 39.000 -0.551 0.000 0.995 128 F HN 0.135 nan 8.300 nan 0.000 0.480 129 L N -0.633 120.365 121.223 -0.375 0.000 2.395 129 L HA 0.075 4.419 4.340 0.006 0.000 0.218 129 L C 2.180 178.856 176.870 -0.323 0.000 1.130 129 L CA 0.804 55.388 54.840 -0.427 0.000 0.826 129 L CB -0.863 41.066 42.059 -0.215 0.000 0.941 129 L HN 0.294 nan 8.230 nan 0.000 0.451 130 G N -0.766 107.890 108.800 -0.239 0.000 3.523 130 G HA2 0.174 4.137 3.960 0.006 0.000 0.270 130 G HA3 0.174 4.137 3.960 0.006 0.000 0.270 130 G C 0.327 175.101 174.900 -0.209 0.000 1.134 130 G CA 0.317 45.305 45.100 -0.187 0.000 0.825 130 G HN 0.320 nan 8.290 nan 0.000 0.534 131 S N -0.737 114.774 115.700 -0.315 0.000 2.709 131 S HA 0.486 4.960 4.470 0.006 0.000 0.302 131 S C 1.219 175.516 174.600 -0.504 0.000 1.127 131 S CA -0.650 57.334 58.200 -0.360 0.000 0.905 131 S CB 1.301 64.315 63.200 -0.310 0.000 1.151 131 S HN 0.306 nan 8.310 nan 0.000 0.510 132 I N -1.513 118.670 120.570 -0.646 0.000 3.111 132 I HA 0.068 4.241 4.170 0.006 0.000 0.272 132 I C 1.629 177.160 176.117 -0.976 0.000 1.268 132 I CA 0.572 61.473 61.300 -0.665 0.000 1.467 132 I CB -0.695 37.001 38.000 -0.507 0.000 1.087 132 I HN 0.604 nan 8.210 nan 0.000 0.467 133 H N 2.579 121.217 119.070 -0.721 0.000 2.529 133 H HA 0.049 4.608 4.556 0.005 0.000 0.277 133 H C 2.007 177.026 175.328 -0.516 0.000 0.999 133 H CA 1.069 56.684 56.048 -0.722 0.000 1.256 133 H CB -0.242 29.335 29.762 -0.309 0.000 1.402 133 H HN 0.560 nan 8.280 nan 0.000 0.566 134 R N 0.754 120.800 120.500 -0.757 0.000 2.241 134 R HA -0.053 4.290 4.340 0.006 0.000 0.224 134 R C 1.207 177.365 176.300 -0.238 0.000 1.101 134 R CA 1.535 57.080 56.100 -0.925 0.000 0.995 134 R CB -0.557 29.102 30.300 -1.068 0.000 0.870 134 R HN 0.365 nan 8.270 nan 0.000 0.463 135 D N 0.286 120.624 120.400 -0.103 0.000 2.431 135 D HA 0.133 4.776 4.640 0.006 0.000 0.213 135 D C -0.056 176.436 176.300 0.320 0.000 1.130 135 D CA -0.433 53.634 54.000 0.111 0.000 0.834 135 D CB -0.258 40.572 40.800 0.049 0.000 0.985 135 D HN 0.486 nan 8.370 nan 0.000 0.504 136 H N -1.108 118.070 119.070 0.180 0.000 2.497 136 H HA 0.669 5.229 4.556 0.007 0.000 0.348 136 H C 1.325 176.838 175.328 0.308 0.000 1.335 136 H CA -0.733 55.448 56.048 0.222 0.000 1.395 136 H CB 0.968 30.881 29.762 0.253 0.000 1.658 136 H HN 0.340 nan 8.280 nan 0.000 0.613 137 R N 1.315 122.026 120.500 0.352 0.000 2.345 137 R HA 0.163 4.506 4.340 0.006 0.000 0.331 137 R C -0.924 175.568 176.300 0.319 0.000 1.067 137 R CA 0.013 56.256 56.100 0.238 0.000 0.962 137 R CB -1.698 28.680 30.300 0.131 0.000 0.987 137 R HN 0.623 nan 8.270 nan 0.000 0.451 138 Y N -1.015 119.415 120.300 0.216 0.000 2.633 138 Y HA 0.843 5.396 4.550 0.006 0.000 0.339 138 Y C -0.197 175.770 175.900 0.113 0.000 1.045 138 Y CA -1.764 56.463 58.100 0.212 0.000 1.098 138 Y CB 1.749 40.414 38.460 0.342 0.000 1.296 138 Y HN 0.463 nan 8.280 nan 0.000 0.494 139 R N 2.604 123.235 120.500 0.218 0.000 2.628 139 R HA 0.410 4.753 4.340 0.006 0.000 0.288 139 R C -1.473 174.855 176.300 0.047 0.000 0.980 139 R CA -1.087 55.035 56.100 0.038 0.000 0.891 139 R CB 2.422 32.716 30.300 -0.009 0.000 1.188 139 R HN 0.835 nan 8.270 nan 0.000 0.450 140 M N 2.942 122.501 119.600 -0.069 0.000 2.205 140 M HA 0.313 4.796 4.480 0.006 0.000 0.344 140 M C -0.923 175.210 176.300 -0.278 0.000 1.085 140 M CA -0.058 55.032 55.300 -0.349 0.000 1.001 140 M CB 1.362 33.753 32.600 -0.348 0.000 1.626 140 M HN 0.756 nan 8.290 nan 0.000 0.442 141 T N 0.930 115.284 114.554 -0.333 0.000 2.903 141 T HA 0.537 4.890 4.350 0.006 0.000 0.299 141 T C -0.290 174.242 174.700 -0.280 0.000 1.093 141 T CA -0.652 61.301 62.100 -0.244 0.000 1.002 141 T CB 1.426 70.184 68.868 -0.184 0.000 1.127 141 T HN 0.577 nan 8.240 nan 0.000 0.488 142 T N 2.547 116.977 114.554 -0.206 0.000 2.851 142 T HA 0.389 4.742 4.350 0.006 0.000 0.298 142 T C 0.530 175.109 174.700 -0.201 0.000 0.977 142 T CA -0.042 61.944 62.100 -0.189 0.000 1.126 142 T CB 0.834 69.628 68.868 -0.124 0.000 0.916 142 T HN 0.807 nan 8.240 nan 0.000 0.529 143 S N 2.117 117.674 115.700 -0.239 0.000 2.564 143 S HA 0.319 4.792 4.470 0.006 0.000 0.278 143 S C 1.550 176.078 174.600 -0.119 0.000 1.333 143 S CA -0.445 57.616 58.200 -0.232 0.000 1.048 143 S CB 0.488 63.512 63.200 -0.294 0.000 0.900 143 S HN 0.868 nan 8.310 nan 0.000 0.505 144 G N 2.314 111.058 108.800 -0.093 0.000 2.920 144 G HA2 0.459 4.422 3.960 0.006 0.000 0.208 144 G HA3 0.459 4.422 3.960 0.006 0.000 0.208 144 G C 0.787 175.667 174.900 -0.033 0.000 1.159 144 G CA 0.185 45.252 45.100 -0.056 0.000 0.784 144 G HN 1.505 nan 8.290 nan 0.000 0.535 145 G N -1.785 107.004 108.800 -0.018 0.000 2.712 145 G HA2 0.497 4.460 3.960 0.006 0.000 0.686 145 G HA3 0.497 4.460 3.960 0.006 0.000 0.686 145 G C 0.433 175.336 174.900 0.004 0.000 1.181 145 G CA -0.052 45.056 45.100 0.013 0.000 0.762 145 G HN 2.118 nan 8.290 nan 0.000 0.641 146 G N -0.446 108.349 108.800 -0.009 0.000 2.760 146 G HA2 0.477 4.440 3.960 0.006 0.000 0.246 146 G HA3 0.477 4.440 3.960 0.006 0.000 0.246 146 G C 1.383 176.227 174.900 -0.094 0.000 1.359 146 G CA 1.182 46.217 45.100 -0.109 0.000 0.861 146 G HN 3.244 nan 8.290 nan 0.000 0.541 147 G N -2.297 106.331 108.800 -0.287 0.000 2.796 147 G HA2 0.350 4.313 3.960 0.006 0.000 0.226 147 G HA3 0.350 4.313 3.960 0.006 0.000 0.226 147 G C -0.359 174.178 174.900 -0.605 0.000 1.381 147 G CA 0.417 45.371 45.100 -0.243 0.000 0.867 147 G HN 1.863 nan 8.290 nan 0.000 0.552 148 F N -1.179 118.771 119.950 0.000 0.000 2.613 148 F HA 0.579 5.109 4.527 0.005 0.000 0.314 148 F C 0.911 176.572 175.800 -0.231 0.000 1.075 148 F CA -0.455 57.404 58.000 -0.235 0.000 0.945 148 F CB 1.689 40.616 39.000 -0.122 0.000 1.310 148 F HN 0.760 nan 8.300 nan 0.000 0.467 149 C N 2.268 121.435 119.300 -0.222 0.000 2.629 149 C HA 0.154 4.617 4.460 0.006 0.000 0.410 149 C C 1.042 176.123 174.990 0.151 0.000 1.339 149 C CA -0.230 58.811 59.018 0.038 0.000 1.810 149 C CB -0.720 27.011 27.740 -0.014 0.000 2.549 149 C HN 0.775 nan 8.230 nan 0.000 0.589 150 D N 3.391 123.966 120.400 0.292 0.000 2.319 150 D HA 0.043 4.686 4.640 0.006 0.000 0.230 150 D C 0.645 177.174 176.300 0.382 0.000 1.094 150 D CA 0.237 54.419 54.000 0.303 0.000 0.856 150 D CB 0.007 40.981 40.800 0.291 0.000 0.915 150 D HN 0.688 nan 8.370 nan 0.000 0.517 151 C N 0.414 119.822 119.300 0.180 0.000 2.657 151 C HA 0.368 4.832 4.460 0.006 0.000 0.404 151 C C 1.837 176.718 174.990 -0.181 0.000 1.369 151 C CA 1.185 60.201 59.018 -0.004 0.000 1.665 151 C CB -1.264 26.472 27.740 -0.006 0.000 2.453 151 C HN 0.714 nan 8.230 nan 0.000 0.599 152 G N 4.719 113.291 108.800 -0.380 0.000 2.254 152 G HA2 -0.188 3.775 3.960 0.006 0.000 0.225 152 G HA3 -0.188 3.775 3.960 0.006 0.000 0.225 152 G C 0.004 174.673 174.900 -0.384 0.000 1.003 152 G CA 0.269 44.952 45.100 -0.695 0.000 0.622 152 G HN 0.783 nan 8.290 nan 0.000 0.507 153 D N 1.591 121.923 120.400 -0.112 0.000 2.367 153 D HA 0.477 5.120 4.640 0.006 0.000 0.255 153 D C 1.648 177.971 176.300 0.040 0.000 1.300 153 D CA 0.721 54.704 54.000 -0.029 0.000 0.959 153 D CB 0.545 41.337 40.800 -0.014 0.000 1.064 153 D HN 0.124 nan 8.370 nan 0.000 0.509 154 T N 2.718 117.278 114.554 0.011 0.000 2.915 154 T HA -0.160 4.193 4.350 0.006 0.000 0.269 154 T C 1.473 176.217 174.700 0.073 0.000 1.071 154 T CA 0.953 63.100 62.100 0.078 0.000 1.132 154 T CB 0.089 69.018 68.868 0.101 0.000 0.878 154 T HN 0.379 nan 8.240 nan 0.000 0.479 155 E N 0.759 120.965 120.200 0.011 0.000 2.427 155 E HA 0.156 4.510 4.350 0.006 0.000 0.196 155 E C 1.895 178.435 176.600 -0.100 0.000 1.028 155 E CA 0.538 56.923 56.400 -0.025 0.000 0.864 155 E CB -0.155 29.524 29.700 -0.035 0.000 0.813 155 E HN 0.454 nan 8.360 nan 0.000 0.514 156 A N -0.685 122.018 122.820 -0.194 0.000 2.195 156 A HA 0.149 4.472 4.320 0.006 0.000 0.210 156 A C -0.267 176.845 177.584 -0.787 0.000 1.165 156 A CA -0.060 51.656 52.037 -0.535 0.000 0.806 156 A CB -0.027 18.552 19.000 -0.701 0.000 0.847 156 A HN 0.238 nan 8.150 nan 0.000 0.482 157 W N -1.000 120.302 121.300 0.004 0.000 2.883 157 W HA 0.509 5.173 4.660 0.006 0.000 0.335 157 W C 0.710 177.264 176.519 0.058 0.000 1.083 157 W CA -0.831 56.530 57.345 0.027 0.000 1.233 157 W CB 1.521 31.005 29.460 0.039 0.000 1.412 157 W HN -0.152 nan 8.180 nan 0.000 0.490 158 K N 1.072 121.656 120.400 0.307 0.000 2.155 158 K HA 0.038 4.361 4.320 0.006 0.000 0.203 158 K C 0.779 177.519 176.600 0.234 0.000 1.052 158 K CA 1.418 57.833 56.287 0.213 0.000 0.948 158 K CB 0.339 32.941 32.500 0.171 0.000 0.728 158 K HN 0.572 nan 8.250 nan 0.000 0.448 159 E N -0.356 120.034 120.200 0.318 0.000 2.413 159 E HA 0.447 4.801 4.350 0.006 0.000 0.277 159 E C -0.054 176.736 176.600 0.316 0.000 0.958 159 E CA -0.533 56.030 56.400 0.272 0.000 0.779 159 E CB 0.759 30.601 29.700 0.237 0.000 1.278 159 E HN 0.195 nan 8.360 nan 0.000 0.456 160 G N 2.158 111.054 108.800 0.159 0.000 2.372 160 G HA2 -0.179 3.785 3.960 0.006 0.000 0.297 160 G HA3 -0.179 3.785 3.960 0.006 0.000 0.297 160 G C -0.625 174.315 174.900 0.066 0.000 1.005 160 G CA 0.303 45.421 45.100 0.029 0.000 1.173 160 G HN 0.603 nan 8.290 nan 0.000 0.511 161 P HA -0.036 nan 4.420 nan 0.000 0.230 161 P C 0.106 177.249 177.300 -0.262 0.000 1.158 161 P CA 1.054 64.137 63.100 -0.029 0.000 0.769 161 P CB 0.272 32.022 31.700 0.083 0.000 0.807 162 Y N -0.228 120.060 120.300 -0.020 0.000 2.524 162 Y HA 0.362 4.914 4.550 0.005 0.000 0.344 162 Y C 1.305 177.174 175.900 -0.051 0.000 1.012 162 Y CA -1.016 57.083 58.100 -0.002 0.000 1.068 162 Y CB 1.073 39.550 38.460 0.028 0.000 1.249 162 Y HN 0.021 nan 8.280 nan 0.000 0.468 163 C N 0.600 119.997 119.300 0.162 0.000 2.380 163 C HA 0.304 4.768 4.460 0.006 0.000 0.393 163 C C 1.697 176.709 174.990 0.037 0.000 1.284 163 C CA -0.603 58.440 59.018 0.042 0.000 2.033 163 C CB 1.293 29.053 27.740 0.035 0.000 2.165 163 C HN 0.970 nan 8.230 nan 0.000 0.540 164 Q N 1.633 121.408 119.800 -0.042 0.000 2.152 164 Q HA -0.255 4.088 4.340 0.006 0.000 0.206 164 Q C 1.976 177.932 176.000 -0.073 0.000 0.985 164 Q CA 2.963 58.729 55.803 -0.061 0.000 0.863 164 Q CB -0.323 28.364 28.738 -0.084 0.000 0.904 164 Q HN 0.976 nan 8.270 nan 0.000 0.422 165 K N -1.471 118.857 120.400 -0.120 0.000 2.186 165 K HA -0.095 4.228 4.320 0.006 0.000 0.202 165 K C 1.436 177.907 176.600 -0.215 0.000 1.052 165 K CA 1.297 57.458 56.287 -0.210 0.000 0.965 165 K CB -0.363 31.948 32.500 -0.316 0.000 0.746 165 K HN 0.309 nan 8.250 nan 0.000 0.457 166 H N 1.537 120.650 119.070 0.071 0.000 2.544 166 H HA 0.050 4.610 4.556 0.006 0.000 0.269 166 H C 0.485 175.900 175.328 0.145 0.000 0.970 166 H CA 0.241 56.376 56.048 0.145 0.000 1.219 166 H CB 0.195 30.082 29.762 0.209 0.000 1.421 166 H HN 0.479 nan 8.280 nan 0.000 0.555 167 E N 0.000 120.267 120.200 0.112 0.000 2.725 167 E HA 0.000 4.353 4.350 0.006 0.000 0.291 167 E CA 0.000 56.288 56.400 -0.187 0.000 0.976 167 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440