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 3lnq_1_A DATA FIRST_RESID 87 DATA SEQUENCE RYRTTFTSFQ LEELEKAFSR THYPDVFTRE ELAMKIGLTE ARIQVWFQNR DATA SEQUENCE RAKWRKQE 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 87 R HA 0.000 nan 4.340 nan 0.000 0.208 87 R C 0.000 176.343 176.300 0.072 0.000 0.893 87 R CA 0.000 56.131 56.100 0.052 0.000 0.921 87 R CB 0.000 30.313 30.300 0.021 0.000 0.687 88 Y N 4.263 124.553 120.300 -0.017 0.000 2.511 88 Y HA 0.277 4.818 4.550 -0.015 0.000 0.332 88 Y C -0.412 175.465 175.900 -0.038 0.000 1.177 88 Y CA 0.427 58.512 58.100 -0.026 0.000 1.422 88 Y CB 0.596 39.042 38.460 -0.022 0.000 1.271 88 Y HN 0.533 nan 8.280 nan 0.000 0.550 89 R N 4.235 124.320 120.500 -0.693 0.000 2.532 89 R HA 0.352 4.682 4.340 -0.017 0.000 0.297 89 R C -1.193 174.535 176.300 -0.953 0.000 0.984 89 R CA -0.574 55.149 56.100 -0.628 0.000 0.884 89 R CB 1.250 31.355 30.300 -0.326 0.000 1.182 89 R HN 0.776 nan 8.270 nan 0.000 0.442 90 T N 3.086 117.166 114.554 -0.790 0.000 2.870 90 T HA 0.094 4.434 4.350 -0.017 0.000 0.300 90 T C -0.199 174.111 174.700 -0.649 0.000 0.989 90 T CA 0.398 62.078 62.100 -0.699 0.000 1.139 90 T CB 0.845 69.337 68.868 -0.626 0.000 0.920 90 T HN 0.460 nan 8.240 nan 0.000 0.537 91 T N 5.299 119.597 114.554 -0.427 0.000 2.811 91 T HA 0.350 4.690 4.350 -0.017 0.000 0.309 91 T C 0.011 174.605 174.700 -0.177 0.000 1.005 91 T CA -0.490 61.449 62.100 -0.268 0.000 0.955 91 T CB -0.405 68.382 68.868 -0.136 0.000 0.970 91 T HN 0.280 nan 8.240 nan 0.000 0.496 92 F N 3.100 123.047 119.950 -0.006 0.000 2.484 92 F HA 0.270 4.786 4.527 -0.019 0.000 0.360 92 F C 1.811 177.613 175.800 0.002 0.000 1.101 92 F CA -0.935 57.061 58.000 -0.006 0.000 1.251 92 F CB 0.219 39.203 39.000 -0.027 0.000 1.132 92 F HN 0.448 nan 8.300 nan 0.000 0.570 93 T N -1.319 113.367 114.554 0.220 0.000 2.860 93 T HA 0.170 4.510 4.350 -0.017 0.000 0.299 93 T C 1.296 176.071 174.700 0.125 0.000 1.045 93 T CA -0.211 61.979 62.100 0.150 0.000 1.071 93 T CB 0.996 69.959 68.868 0.158 0.000 0.985 93 T HN 0.653 nan 8.240 nan 0.000 0.537 94 S N 1.608 117.370 115.700 0.103 0.000 2.374 94 S HA -0.201 4.259 4.470 -0.017 0.000 0.227 94 S C 1.639 176.276 174.600 0.063 0.000 1.037 94 S CA 1.076 59.319 58.200 0.071 0.000 1.024 94 S CB -1.193 62.049 63.200 0.070 0.000 0.861 94 S HN 0.694 nan 8.310 nan 0.000 0.456 95 F N 2.673 122.608 119.950 -0.026 0.000 2.043 95 F HA -0.148 4.370 4.527 -0.015 0.000 0.297 95 F C 2.690 178.434 175.800 -0.093 0.000 1.121 95 F CA 2.064 60.036 58.000 -0.048 0.000 1.199 95 F CB -0.883 38.098 39.000 -0.031 0.000 0.968 95 F HN 0.198 nan 8.300 nan 0.000 0.478 96 Q N -0.357 119.376 119.800 -0.112 0.000 2.077 96 Q HA -0.243 4.087 4.340 -0.017 0.000 0.206 96 Q C 2.143 177.832 176.000 -0.518 0.000 0.989 96 Q CA 1.900 57.515 55.803 -0.313 0.000 0.853 96 Q CB -0.478 28.205 28.738 -0.092 0.000 0.907 96 Q HN 0.339 nan 8.270 nan 0.000 0.418 97 L N 1.122 122.125 121.223 -0.367 0.000 2.017 97 L HA -0.212 4.118 4.340 -0.017 0.000 0.208 97 L C 2.197 178.843 176.870 -0.374 0.000 1.073 97 L CA 1.981 56.584 54.840 -0.395 0.000 0.745 97 L CB -1.007 40.971 42.059 -0.134 0.000 0.894 97 L HN 0.359 nan 8.230 nan 0.000 0.432 98 E N -1.393 118.634 120.200 -0.289 0.000 2.110 98 E HA -0.201 4.139 4.350 -0.017 0.000 0.193 98 E C 1.729 178.133 176.600 -0.328 0.000 0.988 98 E CA 0.961 57.217 56.400 -0.241 0.000 0.804 98 E CB -0.350 29.261 29.700 -0.149 0.000 0.745 98 E HN 0.436 nan 8.360 nan 0.000 0.458 99 E N 1.151 121.047 120.200 -0.506 0.000 2.106 99 E HA -0.100 4.240 4.350 -0.017 0.000 0.192 99 E C 2.312 178.644 176.600 -0.447 0.000 0.984 99 E CA 0.646 56.750 56.400 -0.492 0.000 0.806 99 E CB -0.198 29.093 29.700 -0.681 0.000 0.750 99 E HN 0.349 nan 8.360 nan 0.000 0.458 100 L N 1.185 122.007 121.223 -0.669 0.000 2.017 100 L HA -0.189 4.141 4.340 -0.017 0.000 0.208 100 L C 2.453 178.922 176.870 -0.668 0.000 1.073 100 L CA 1.171 55.420 54.840 -0.984 0.000 0.745 100 L CB -0.310 40.504 42.059 -2.075 0.000 0.894 100 L HN 0.017 nan 8.230 nan 0.000 0.432 101 E N 0.300 120.250 120.200 -0.415 0.000 2.072 101 E HA -0.210 4.130 4.350 -0.017 0.000 0.191 101 E C 2.202 178.823 176.600 0.034 0.000 0.985 101 E CA 1.141 57.512 56.400 -0.049 0.000 0.801 101 E CB -0.063 29.622 29.700 -0.026 0.000 0.750 101 E HN 0.445 nan 8.360 nan 0.000 0.452 102 K N 0.671 121.039 120.400 -0.054 0.000 2.097 102 K HA -0.061 4.249 4.320 -0.017 0.000 0.206 102 K C 2.091 178.711 176.600 0.034 0.000 1.049 102 K CA 1.162 57.440 56.287 -0.014 0.000 0.933 102 K CB -0.132 32.329 32.500 -0.066 0.000 0.717 102 K HN 0.046 nan 8.250 nan 0.000 0.442 103 A N 0.354 123.194 122.820 0.033 0.000 1.972 103 A HA -0.161 4.150 4.320 -0.017 0.000 0.219 103 A C 1.942 179.716 177.584 0.316 0.000 1.169 103 A CA 1.100 53.230 52.037 0.155 0.000 0.635 103 A CB -0.554 18.575 19.000 0.216 0.000 0.810 103 A HN 0.383 nan 8.150 nan 0.000 0.446 104 F N 0.948 120.971 119.950 0.122 0.000 2.293 104 F HA -0.043 4.474 4.527 -0.017 0.000 0.297 104 F C 2.411 178.298 175.800 0.144 0.000 1.089 104 F CA 1.514 59.598 58.000 0.141 0.000 1.377 104 F CB -0.066 38.891 39.000 -0.071 0.000 1.051 104 F HN 0.194 nan 8.300 nan 0.000 0.511 105 S N 0.324 116.110 115.700 0.144 0.000 2.368 105 S HA -0.140 4.320 4.470 -0.017 0.000 0.224 105 S C 1.955 176.537 174.600 -0.031 0.000 1.029 105 S CA 1.053 59.279 58.200 0.044 0.000 0.988 105 S CB -0.350 62.897 63.200 0.078 0.000 0.838 105 S HN 0.295 nan 8.310 nan 0.000 0.462 106 R N 0.605 121.109 120.500 0.007 0.000 2.094 106 R HA -0.031 4.299 4.340 -0.017 0.000 0.239 106 R C 0.835 177.102 176.300 -0.056 0.000 1.137 106 R CA 1.558 57.650 56.100 -0.013 0.000 0.943 106 R CB -0.122 30.186 30.300 0.014 0.000 0.850 106 R HN 0.356 nan 8.270 nan 0.000 0.433 107 T N -2.197 112.336 114.554 -0.035 0.000 3.047 107 T HA 0.163 4.503 4.350 -0.017 0.000 0.340 107 T C -0.581 174.104 174.700 -0.026 0.000 1.421 107 T CA -0.875 61.171 62.100 -0.091 0.000 1.090 107 T CB 1.015 69.855 68.868 -0.048 0.000 1.292 107 T HN 0.188 nan 8.240 nan 0.000 0.480 108 H N 2.341 121.186 119.070 -0.375 0.000 2.502 108 H HA 0.235 4.782 4.556 -0.016 0.000 0.283 108 H C -0.316 174.776 175.328 -0.394 0.000 1.015 108 H CA 0.903 56.630 56.048 -0.534 0.000 1.298 108 H CB 0.006 29.333 29.762 -0.725 0.000 1.411 108 H HN 0.485 nan 8.280 nan 0.000 0.556 109 Y N 1.326 121.645 120.300 0.032 0.000 2.584 109 Y HA 0.276 4.815 4.550 -0.018 0.000 0.358 109 Y C -2.197 173.624 175.900 -0.131 0.000 1.028 109 Y CA -2.612 55.462 58.100 -0.044 0.000 1.148 109 Y CB 0.861 39.310 38.460 -0.018 0.000 1.126 109 Y HN 0.014 nan 8.280 nan 0.000 0.658 110 P HA 0.060 nan 4.420 nan 0.000 0.271 110 P C -0.280 176.951 177.300 -0.114 0.000 1.216 110 P CA -0.184 62.803 63.100 -0.189 0.000 0.771 110 P CB 1.286 32.748 31.700 -0.397 0.000 0.864 111 D N 1.642 122.020 120.400 -0.036 0.000 2.352 111 D HA -0.074 4.556 4.640 -0.017 0.000 0.238 111 D C 1.659 177.961 176.300 0.003 0.000 1.286 111 D CA -0.444 53.562 54.000 0.009 0.000 0.923 111 D CB -0.208 40.629 40.800 0.062 0.000 1.146 111 D HN 0.180 nan 8.370 nan 0.000 0.471 112 V N -2.233 117.707 119.914 0.044 0.000 2.332 112 V HA -0.231 3.879 4.120 -0.017 0.000 0.248 112 V C 2.216 178.357 176.094 0.079 0.000 1.055 112 V CA 1.604 63.933 62.300 0.048 0.000 1.038 112 V CB -1.216 30.646 31.823 0.064 0.000 0.651 112 V HN 0.525 nan 8.190 nan 0.000 0.450 113 F N 2.609 122.543 119.950 -0.027 0.000 2.113 113 F HA -0.075 4.442 4.527 -0.016 0.000 0.297 113 F C 2.347 178.131 175.800 -0.026 0.000 1.103 113 F CA 2.192 60.179 58.000 -0.021 0.000 1.248 113 F CB -0.938 38.051 39.000 -0.017 0.000 0.999 113 F HN 0.139 nan 8.300 nan 0.000 0.475 114 T N 0.954 115.347 114.554 -0.267 0.000 2.720 114 T HA -0.240 4.100 4.350 -0.017 0.000 0.268 114 T C 2.101 176.643 174.700 -0.264 0.000 1.037 114 T CA 1.819 63.713 62.100 -0.343 0.000 1.144 114 T CB -0.432 68.341 68.868 -0.159 0.000 0.864 114 T HN 0.292 nan 8.240 nan 0.000 0.444 115 R N 1.250 121.642 120.500 -0.179 0.000 2.075 115 R HA -0.129 4.201 4.340 -0.017 0.000 0.232 115 R C 2.594 178.833 176.300 -0.102 0.000 1.126 115 R CA 1.802 57.819 56.100 -0.138 0.000 0.963 115 R CB -0.103 30.130 30.300 -0.113 0.000 0.858 115 R HN 0.707 nan 8.270 nan 0.000 0.435 116 E N -0.104 120.042 120.200 -0.091 0.000 2.152 116 E HA -0.175 4.165 4.350 -0.017 0.000 0.192 116 E C 1.604 178.143 176.600 -0.103 0.000 0.983 116 E CA 0.996 57.361 56.400 -0.057 0.000 0.818 116 E CB -0.185 29.517 29.700 0.003 0.000 0.758 116 E HN 0.429 nan 8.360 nan 0.000 0.467 117 E N 0.889 120.952 120.200 -0.228 0.000 2.077 117 E HA -0.135 4.205 4.350 -0.017 0.000 0.193 117 E C 2.214 178.722 176.600 -0.155 0.000 0.989 117 E CA 0.845 57.096 56.400 -0.247 0.000 0.800 117 E CB -0.103 29.304 29.700 -0.489 0.000 0.746 117 E HN 0.347 nan 8.360 nan 0.000 0.452 118 L N 0.476 121.607 121.223 -0.153 0.000 2.046 118 L HA -0.174 4.156 4.340 -0.017 0.000 0.208 118 L C 2.462 179.291 176.870 -0.067 0.000 1.077 118 L CA 1.098 55.874 54.840 -0.107 0.000 0.747 118 L CB -0.332 41.667 42.059 -0.100 0.000 0.896 118 L HN 0.096 nan 8.230 nan 0.000 0.432 119 A N -0.387 122.403 122.820 -0.050 0.000 1.883 119 A HA -0.276 4.034 4.320 -0.017 0.000 0.217 119 A C 2.222 179.807 177.584 0.002 0.000 1.186 119 A CA 1.854 53.884 52.037 -0.013 0.000 0.624 119 A CB -0.483 18.518 19.000 0.001 0.000 0.822 119 A HN 0.403 nan 8.150 nan 0.000 0.444 120 M N -0.887 118.708 119.600 -0.008 0.000 2.159 120 M HA -0.149 4.322 4.480 -0.017 0.000 0.263 120 M C 2.231 178.544 176.300 0.021 0.000 1.063 120 M CA 1.900 57.204 55.300 0.007 0.000 1.110 120 M CB -0.665 31.934 32.600 -0.001 0.000 1.374 120 M HN 0.560 nan 8.290 nan 0.000 0.411 121 K N 0.907 121.315 120.400 0.014 0.000 2.025 121 K HA -0.121 4.189 4.320 -0.017 0.000 0.207 121 K C 1.628 178.303 176.600 0.126 0.000 1.049 121 K CA 1.280 57.600 56.287 0.055 0.000 0.933 121 K CB -0.049 32.466 32.500 0.024 0.000 0.714 121 K HN 0.493 nan 8.250 nan 0.000 0.438 122 I N -3.553 117.067 120.570 0.083 0.000 3.976 122 I HA 0.361 4.521 4.170 -0.017 0.000 0.337 122 I C 0.500 176.688 176.117 0.119 0.000 1.359 122 I CA 0.267 61.648 61.300 0.135 0.000 1.098 122 I CB 0.631 38.595 38.000 -0.060 0.000 1.027 122 I HN 0.268 nan 8.210 nan 0.000 0.394 123 G N 2.456 111.308 108.800 0.086 0.000 2.221 123 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.265 123 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.265 123 G C -0.195 174.761 174.900 0.092 0.000 1.041 123 G CA 0.551 45.700 45.100 0.082 0.000 0.807 123 G HN 0.469 nan 8.290 nan 0.000 0.502 124 L N 0.207 121.480 121.223 0.083 0.000 2.319 124 L HA 0.688 5.018 4.340 -0.017 0.000 0.267 124 L C 1.287 178.209 176.870 0.086 0.000 1.011 124 L CA -0.649 54.258 54.840 0.112 0.000 0.818 124 L CB 1.827 43.963 42.059 0.128 0.000 1.316 124 L HN 0.327 nan 8.230 nan 0.000 0.432 125 T N -3.092 111.524 114.554 0.103 0.000 2.860 125 T HA 0.117 4.457 4.350 -0.017 0.000 0.299 125 T C 0.834 175.584 174.700 0.083 0.000 1.045 125 T CA -0.515 61.634 62.100 0.082 0.000 1.071 125 T CB 1.072 69.991 68.868 0.086 0.000 0.985 125 T HN 0.661 nan 8.240 nan 0.000 0.537 126 E N 1.133 121.370 120.200 0.061 0.000 2.085 126 E HA -0.160 4.180 4.350 -0.017 0.000 0.194 126 E C 2.490 179.140 176.600 0.084 0.000 0.994 126 E CA 1.210 57.644 56.400 0.055 0.000 0.801 126 E CB -0.448 29.273 29.700 0.036 0.000 0.743 126 E HN 0.832 nan 8.360 nan 0.000 0.453 127 A N 1.478 124.352 122.820 0.089 0.000 1.883 127 A HA -0.238 4.072 4.320 -0.017 0.000 0.217 127 A C 2.084 179.758 177.584 0.150 0.000 1.186 127 A CA 1.619 53.719 52.037 0.106 0.000 0.624 127 A CB -0.446 18.608 19.000 0.091 0.000 0.822 127 A HN 0.092 nan 8.150 nan 0.000 0.444 128 R N -0.888 119.717 120.500 0.175 0.000 2.115 128 R HA 0.061 4.391 4.340 -0.017 0.000 0.230 128 R C 1.976 178.458 176.300 0.303 0.000 1.111 128 R CA 1.245 57.497 56.100 0.252 0.000 0.976 128 R CB -0.375 30.098 30.300 0.288 0.000 0.870 128 R HN 0.588 nan 8.270 nan 0.000 0.445 129 I N 0.543 121.252 120.570 0.231 0.000 2.202 129 I HA -0.308 3.852 4.170 -0.017 0.000 0.242 129 I C 2.648 179.009 176.117 0.407 0.000 1.091 129 I CA 1.309 62.771 61.300 0.270 0.000 1.368 129 I CB -0.216 37.878 38.000 0.156 0.000 1.058 129 I HN 0.234 nan 8.210 nan 0.000 0.410 130 Q N 0.326 120.275 119.800 0.249 0.000 2.077 130 Q HA -0.229 4.101 4.340 -0.017 0.000 0.206 130 Q C 2.322 178.484 176.000 0.270 0.000 0.989 130 Q CA 2.241 58.174 55.803 0.216 0.000 0.853 130 Q CB 0.004 28.818 28.738 0.127 0.000 0.907 130 Q HN 0.342 nan 8.270 nan 0.000 0.418 131 V N -0.620 119.442 119.914 0.247 0.000 2.307 131 V HA -0.247 3.863 4.120 -0.017 0.000 0.245 131 V C 1.694 177.922 176.094 0.223 0.000 1.045 131 V CA 1.920 64.344 62.300 0.207 0.000 1.024 131 V CB -0.723 31.212 31.823 0.187 0.000 0.651 131 V HN 0.620 nan 8.190 nan 0.000 0.449 132 W N -0.016 121.355 121.300 0.119 0.000 2.325 132 W HA -0.254 4.402 4.660 -0.007 0.000 0.299 132 W C 2.143 178.605 176.519 -0.095 0.000 1.215 132 W CA 1.780 59.123 57.345 -0.004 0.000 1.244 132 W CB -0.353 29.020 29.460 -0.146 0.000 1.140 132 W HN 0.250 nan 8.180 nan 0.000 0.523 133 F N 0.441 120.510 119.950 0.199 0.000 2.206 133 F HA -0.179 4.338 4.527 -0.016 0.000 0.298 133 F C 2.605 178.338 175.800 -0.111 0.000 1.090 133 F CA 2.068 60.112 58.000 0.074 0.000 1.323 133 F CB -0.799 38.304 39.000 0.172 0.000 1.028 133 F HN -0.109 nan 8.300 nan 0.000 0.492 134 Q N -0.106 119.767 119.800 0.122 0.000 2.061 134 Q HA -0.215 4.115 4.340 -0.017 0.000 0.204 134 Q C 1.830 177.779 176.000 -0.085 0.000 0.984 134 Q CA 1.543 57.370 55.803 0.039 0.000 0.846 134 Q CB -0.293 28.486 28.738 0.069 0.000 0.902 134 Q HN 0.372 nan 8.270 nan 0.000 0.421 135 N N 0.233 118.821 118.700 -0.187 0.000 2.331 135 N HA -0.099 4.631 4.740 -0.017 0.000 0.180 135 N C 1.676 176.910 175.510 -0.461 0.000 1.019 135 N CA 0.746 53.631 53.050 -0.275 0.000 0.881 135 N CB -0.054 38.263 38.487 -0.282 0.000 0.972 135 N HN 0.067 nan 8.380 nan 0.000 0.435 136 R N 1.694 121.735 120.500 -0.767 0.000 2.073 136 R HA 0.136 4.466 4.340 -0.017 0.000 0.229 136 R C 2.054 177.995 176.300 -0.599 0.000 1.120 136 R CA 1.147 56.606 56.100 -1.068 0.000 0.967 136 R CB -0.133 28.980 30.300 -1.979 0.000 0.862 136 R HN 0.109 nan 8.270 nan 0.000 0.436 137 R N -0.492 119.836 120.500 -0.286 0.000 2.075 137 R HA -0.002 4.328 4.340 -0.017 0.000 0.232 137 R C 2.168 178.526 176.300 0.097 0.000 1.126 137 R CA 1.335 57.445 56.100 0.017 0.000 0.963 137 R CB -0.371 29.940 30.300 0.019 0.000 0.858 137 R HN 0.281 nan 8.270 nan 0.000 0.435 138 A N 1.491 124.307 122.820 -0.006 0.000 1.930 138 A HA -0.199 4.111 4.320 -0.017 0.000 0.217 138 A C 2.059 179.632 177.584 -0.020 0.000 1.175 138 A CA 1.392 53.435 52.037 0.010 0.000 0.627 138 A CB -0.342 18.645 19.000 -0.023 0.000 0.815 138 A HN 0.222 nan 8.150 nan 0.000 0.443 139 K N -1.610 118.735 120.400 -0.092 0.000 2.002 139 K HA -0.226 4.084 4.320 -0.017 0.000 0.209 139 K C 1.914 178.490 176.600 -0.040 0.000 1.048 139 K CA 1.724 57.947 56.287 -0.108 0.000 0.930 139 K CB -0.387 31.991 32.500 -0.203 0.000 0.714 139 K HN 0.598 nan 8.250 nan 0.000 0.438 140 W N 2.045 123.242 121.300 -0.173 0.000 2.335 140 W HA -0.193 4.462 4.660 -0.009 0.000 0.311 140 W C 2.299 178.817 176.519 -0.001 0.000 1.213 140 W CA 2.097 59.403 57.345 -0.066 0.000 1.274 140 W CB -0.212 29.257 29.460 0.015 0.000 1.148 140 W HN 0.061 nan 8.180 nan 0.000 0.498 141 R N 0.441 121.016 120.500 0.125 0.000 2.096 141 R HA -0.229 4.102 4.340 -0.017 0.000 0.240 141 R C 2.291 178.481 176.300 -0.184 0.000 1.139 141 R CA 2.380 58.450 56.100 -0.051 0.000 0.952 141 R CB -0.397 29.984 30.300 0.136 0.000 0.854 141 R HN 0.142 nan 8.270 nan 0.000 0.436 142 K N 0.060 120.391 120.400 -0.115 0.000 2.147 142 K HA -0.189 4.121 4.320 -0.017 0.000 0.205 142 K C 1.665 178.173 176.600 -0.153 0.000 1.049 142 K CA 1.591 57.812 56.287 -0.111 0.000 0.936 142 K CB 0.022 32.475 32.500 -0.078 0.000 0.722 142 K HN 0.310 nan 8.250 nan 0.000 0.446 143 Q N 0.709 120.381 119.800 -0.212 0.000 2.291 143 Q HA 0.137 4.467 4.340 -0.017 0.000 0.211 143 Q C -0.518 175.315 176.000 -0.278 0.000 0.925 143 Q CA 0.441 56.114 55.803 -0.216 0.000 0.949 143 Q CB 0.263 28.892 28.738 -0.183 0.000 1.015 143 Q HN 0.119 nan 8.270 nan 0.000 0.477 144 E N 0.000 120.019 120.200 -0.302 0.000 2.725 144 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 144 E CA 0.000 56.257 56.400 -0.238 0.000 0.976 144 E CB 0.000 29.514 29.700 -0.310 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440