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 1uii_1_A DATA FIRST_RESID 92 DATA SEQUENCE ENPSSQYWKE VAEKRRKALY EALKENEKLH KEIEQKDNEI ARLKKENKEL DATA SEQUENCE AEVAEHVQYM A 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.616 176.600 0.026 0.000 1.382 92 E CA 0.000 56.412 56.400 0.020 0.000 0.976 92 E CB 0.000 29.710 29.700 0.016 0.000 0.812 93 N N 4.304 123.025 118.700 0.035 0.000 2.762 93 N HA 0.313 5.053 4.740 0.001 0.000 0.252 93 N C -2.066 173.480 175.510 0.060 0.000 1.269 93 N CA -1.890 51.187 53.050 0.046 0.000 0.799 93 N CB 0.915 39.432 38.487 0.051 0.000 1.173 93 N HN 0.119 nan 8.380 nan 0.000 0.516 94 P HA -0.249 nan 4.420 nan 0.000 0.217 94 P C 1.379 178.729 177.300 0.084 0.000 1.162 94 P CA 1.141 64.272 63.100 0.050 0.000 0.901 94 P CB 0.261 31.975 31.700 0.024 0.000 0.793 95 S N -1.470 114.291 115.700 0.103 0.000 2.368 95 S HA -0.170 4.301 4.470 0.001 0.000 0.225 95 S C 2.250 177.027 174.600 0.295 0.000 1.030 95 S CA 1.806 60.117 58.200 0.185 0.000 0.999 95 S CB -1.115 62.206 63.200 0.203 0.000 0.844 95 S HN 0.110 nan 8.310 nan 0.000 0.459 96 S N 0.328 116.156 115.700 0.214 0.000 2.368 96 S HA -0.139 4.331 4.470 0.001 0.000 0.224 96 S C 2.070 176.772 174.600 0.170 0.000 1.029 96 S CA 1.744 60.068 58.200 0.206 0.000 0.988 96 S CB -0.602 62.672 63.200 0.124 0.000 0.838 96 S HN 0.722 nan 8.310 nan 0.000 0.462 97 Q N -1.078 118.792 119.800 0.117 0.000 2.084 97 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 97 Q C 1.944 177.970 176.000 0.045 0.000 0.978 97 Q CA 1.763 57.608 55.803 0.070 0.000 0.844 97 Q CB -0.375 28.394 28.738 0.052 0.000 0.898 97 Q HN 0.782 nan 8.270 nan 0.000 0.426 98 Y N -0.440 119.818 120.300 -0.069 0.000 2.070 98 Y HA -0.267 4.283 4.550 0.001 0.000 0.280 98 Y C 1.443 177.206 175.900 -0.228 0.000 1.148 98 Y CA 2.166 60.138 58.100 -0.213 0.000 1.125 98 Y CB -0.700 37.529 38.460 -0.386 0.000 0.975 98 Y HN 0.205 nan 8.280 nan 0.000 0.492 99 W N 0.941 122.231 121.300 -0.016 0.000 2.374 99 W HA -0.111 4.549 4.660 0.001 0.000 0.288 99 W C 2.628 179.073 176.519 -0.123 0.000 1.218 99 W CA 1.439 58.724 57.345 -0.100 0.000 1.245 99 W CB -0.228 29.262 29.460 0.051 0.000 1.126 99 W HN -0.005 nan 8.180 nan 0.000 0.545 100 K N 1.063 121.530 120.400 0.110 0.000 2.097 100 K HA -0.190 4.131 4.320 0.001 0.000 0.205 100 K C 1.591 178.175 176.600 -0.027 0.000 1.050 100 K CA 1.629 57.947 56.287 0.051 0.000 0.938 100 K CB -0.139 32.388 32.500 0.045 0.000 0.718 100 K HN 0.166 nan 8.250 nan 0.000 0.442 101 E N 0.059 120.196 120.200 -0.105 0.000 2.106 101 E HA -0.135 4.215 4.350 0.001 0.000 0.192 101 E C 1.991 178.484 176.600 -0.179 0.000 0.984 101 E CA 1.069 57.385 56.400 -0.141 0.000 0.806 101 E CB 0.125 29.721 29.700 -0.174 0.000 0.750 101 E HN 0.081 nan 8.360 nan 0.000 0.458 102 V N 1.532 121.271 119.914 -0.292 0.000 2.261 102 V HA -0.286 3.835 4.120 0.001 0.000 0.246 102 V C 2.378 178.439 176.094 -0.055 0.000 1.047 102 V CA 1.916 64.075 62.300 -0.236 0.000 1.015 102 V CB -0.747 30.885 31.823 -0.318 0.000 0.642 102 V HN 0.321 nan 8.190 nan 0.000 0.446 103 A N -0.344 122.482 122.820 0.010 0.000 1.908 103 A HA -0.320 4.000 4.320 0.001 0.000 0.218 103 A C 2.292 179.880 177.584 0.006 0.000 1.181 103 A CA 2.265 54.323 52.037 0.035 0.000 0.627 103 A CB -0.589 18.442 19.000 0.052 0.000 0.818 103 A HN 0.675 nan 8.150 nan 0.000 0.445 104 E N -0.093 120.099 120.200 -0.015 0.000 2.051 104 E HA -0.236 4.115 4.350 0.001 0.000 0.192 104 E C 1.973 178.563 176.600 -0.017 0.000 0.991 104 E CA 1.532 57.920 56.400 -0.020 0.000 0.799 104 E CB -0.152 29.530 29.700 -0.030 0.000 0.748 104 E HN 0.627 nan 8.360 nan 0.000 0.449 105 K N 0.012 120.394 120.400 -0.029 0.000 2.097 105 K HA -0.116 4.204 4.320 0.001 0.000 0.206 105 K C 2.396 178.998 176.600 0.003 0.000 1.049 105 K CA 1.277 57.553 56.287 -0.020 0.000 0.933 105 K CB -0.047 32.429 32.500 -0.040 0.000 0.717 105 K HN 0.084 nan 8.250 nan 0.000 0.442 106 R N 0.273 120.777 120.500 0.007 0.000 2.090 106 R HA -0.052 4.289 4.340 0.001 0.000 0.228 106 R C 2.410 178.731 176.300 0.036 0.000 1.110 106 R CA 0.955 57.071 56.100 0.025 0.000 0.973 106 R CB -0.155 30.166 30.300 0.034 0.000 0.869 106 R HN 0.127 nan 8.270 nan 0.000 0.440 107 R N 1.518 122.036 120.500 0.030 0.000 2.096 107 R HA -0.138 4.203 4.340 0.001 0.000 0.235 107 R C 1.722 178.062 176.300 0.066 0.000 1.127 107 R CA 1.596 57.719 56.100 0.038 0.000 0.968 107 R CB 0.082 30.389 30.300 0.011 0.000 0.861 107 R HN 0.121 nan 8.270 nan 0.000 0.440 108 K N -0.330 120.101 120.400 0.052 0.000 2.057 108 K HA -0.051 4.270 4.320 0.001 0.000 0.206 108 K C 2.084 178.757 176.600 0.121 0.000 1.050 108 K CA 1.231 57.570 56.287 0.087 0.000 0.935 108 K CB -0.079 32.448 32.500 0.046 0.000 0.715 108 K HN 0.183 nan 8.250 nan 0.000 0.439 109 A N 1.505 124.369 122.820 0.074 0.000 1.930 109 A HA -0.136 4.185 4.320 0.001 0.000 0.217 109 A C 2.096 179.718 177.584 0.063 0.000 1.175 109 A CA 1.033 53.105 52.037 0.057 0.000 0.627 109 A CB -0.447 18.575 19.000 0.036 0.000 0.815 109 A HN 0.226 nan 8.150 nan 0.000 0.443 110 L N -1.537 119.732 121.223 0.077 0.000 2.017 110 L HA -0.137 4.203 4.340 0.001 0.000 0.208 110 L C 2.265 179.196 176.870 0.101 0.000 1.073 110 L CA 2.364 57.249 54.840 0.075 0.000 0.745 110 L CB -1.055 41.049 42.059 0.075 0.000 0.894 110 L HN 0.503 nan 8.230 nan 0.000 0.432 111 Y N 1.011 121.315 120.300 0.007 0.000 2.128 111 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 111 Y C 2.409 178.314 175.900 0.008 0.000 1.154 111 Y CA 2.360 60.465 58.100 0.008 0.000 1.149 111 Y CB -0.365 38.098 38.460 0.005 0.000 0.976 111 Y HN 0.436 nan 8.280 nan 0.000 0.505 112 E N -0.140 120.045 120.200 -0.026 0.000 2.077 112 E HA -0.210 4.140 4.350 0.001 0.000 0.193 112 E C 2.389 178.922 176.600 -0.111 0.000 0.989 112 E CA 1.001 57.331 56.400 -0.117 0.000 0.800 112 E CB -0.397 29.297 29.700 -0.010 0.000 0.746 112 E HN 0.567 nan 8.360 nan 0.000 0.452 113 A N 1.567 124.356 122.820 -0.051 0.000 1.902 113 A HA -0.146 4.175 4.320 0.001 0.000 0.217 113 A C 2.258 179.807 177.584 -0.057 0.000 1.181 113 A CA 1.007 53.019 52.037 -0.041 0.000 0.623 113 A CB -0.660 18.334 19.000 -0.011 0.000 0.818 113 A HN 0.115 nan 8.150 nan 0.000 0.443 114 L N -0.670 120.515 121.223 -0.064 0.000 2.046 114 L HA -0.200 4.141 4.340 0.001 0.000 0.208 114 L C 2.493 179.303 176.870 -0.100 0.000 1.077 114 L CA 1.339 56.146 54.840 -0.056 0.000 0.747 114 L CB -0.450 41.590 42.059 -0.032 0.000 0.896 114 L HN 0.242 nan 8.230 nan 0.000 0.432 115 K N 0.140 120.413 120.400 -0.211 0.000 2.097 115 K HA -0.200 4.121 4.320 0.001 0.000 0.205 115 K C 1.902 178.432 176.600 -0.117 0.000 1.050 115 K CA 1.303 57.463 56.287 -0.212 0.000 0.938 115 K CB -0.213 32.075 32.500 -0.353 0.000 0.718 115 K HN 0.414 nan 8.250 nan 0.000 0.442 116 E N 1.180 121.318 120.200 -0.103 0.000 2.072 116 E HA -0.148 4.202 4.350 0.001 0.000 0.191 116 E C 1.523 178.087 176.600 -0.060 0.000 0.985 116 E CA 1.021 57.379 56.400 -0.071 0.000 0.801 116 E CB 0.064 29.726 29.700 -0.063 0.000 0.750 116 E HN 0.139 nan 8.360 nan 0.000 0.452 117 N N 0.917 119.584 118.700 -0.054 0.000 2.223 117 N HA -0.188 4.553 4.740 0.001 0.000 0.185 117 N C 1.556 177.074 175.510 0.012 0.000 1.016 117 N CA 1.201 54.214 53.050 -0.061 0.000 0.863 117 N CB -0.250 38.227 38.487 -0.017 0.000 0.983 117 N HN 0.358 nan 8.380 nan 0.000 0.429 118 E N 0.886 121.115 120.200 0.048 0.000 2.077 118 E HA -0.133 4.217 4.350 0.001 0.000 0.193 118 E C 1.513 178.147 176.600 0.056 0.000 0.989 118 E CA 1.111 57.561 56.400 0.083 0.000 0.800 118 E CB 0.159 29.869 29.700 0.016 0.000 0.746 118 E HN 0.324 nan 8.360 nan 0.000 0.452 119 K N 0.131 120.533 120.400 0.003 0.000 2.057 119 K HA -0.106 4.215 4.320 0.001 0.000 0.206 119 K C 2.263 178.857 176.600 -0.010 0.000 1.050 119 K CA 1.011 57.294 56.287 -0.006 0.000 0.935 119 K CB -0.107 32.378 32.500 -0.024 0.000 0.715 119 K HN 0.177 nan 8.250 nan 0.000 0.439 120 L N -0.011 121.184 121.223 -0.047 0.000 2.083 120 L HA -0.208 4.133 4.340 0.001 0.000 0.209 120 L C 2.234 179.059 176.870 -0.077 0.000 1.083 120 L CA 1.479 56.266 54.840 -0.088 0.000 0.752 120 L CB -0.623 41.341 42.059 -0.158 0.000 0.899 120 L HN 0.306 nan 8.230 nan 0.000 0.433 121 H N -0.137 118.924 119.070 -0.015 0.000 2.421 121 H HA -0.131 4.426 4.556 0.001 0.000 0.298 121 H C 2.241 177.563 175.328 -0.011 0.000 1.087 121 H CA 1.248 57.289 56.048 -0.012 0.000 1.330 121 H CB 0.205 29.959 29.762 -0.012 0.000 1.388 121 H HN 0.227 nan 8.280 nan 0.000 0.526 122 K N 0.320 120.783 120.400 0.106 0.000 2.103 122 K HA -0.104 4.217 4.320 0.001 0.000 0.204 122 K C 1.913 178.533 176.600 0.033 0.000 1.052 122 K CA 1.061 57.381 56.287 0.056 0.000 0.945 122 K CB 0.139 32.659 32.500 0.034 0.000 0.722 122 K HN 0.402 nan 8.250 nan 0.000 0.443 123 E N 0.903 121.115 120.200 0.019 0.000 2.072 123 E HA -0.143 4.208 4.350 0.001 0.000 0.191 123 E C 1.980 178.586 176.600 0.009 0.000 0.985 123 E CA 0.907 57.311 56.400 0.005 0.000 0.801 123 E CB -0.042 29.652 29.700 -0.009 0.000 0.750 123 E HN 0.252 nan 8.360 nan 0.000 0.452 124 I N 1.077 121.656 120.570 0.015 0.000 2.286 124 I HA -0.264 3.907 4.170 0.001 0.000 0.248 124 I C 2.588 178.723 176.117 0.030 0.000 1.115 124 I CA 1.084 62.397 61.300 0.021 0.000 1.392 124 I CB -0.204 37.816 38.000 0.033 0.000 1.065 124 I HN 0.170 nan 8.210 nan 0.000 0.418 125 E N 0.813 121.037 120.200 0.040 0.000 2.051 125 E HA -0.266 4.085 4.350 0.001 0.000 0.192 125 E C 2.204 178.814 176.600 0.018 0.000 0.991 125 E CA 1.272 57.690 56.400 0.030 0.000 0.799 125 E CB 0.042 29.760 29.700 0.030 0.000 0.748 125 E HN 0.529 nan 8.360 nan 0.000 0.449 126 Q N 0.174 119.983 119.800 0.015 0.000 2.084 126 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 126 Q C 2.143 178.148 176.000 0.007 0.000 0.978 126 Q CA 1.430 57.239 55.803 0.009 0.000 0.844 126 Q CB -0.043 28.699 28.738 0.007 0.000 0.898 126 Q HN 0.166 nan 8.270 nan 0.000 0.426 127 K N 0.387 120.791 120.400 0.007 0.000 2.155 127 K HA -0.106 4.214 4.320 0.001 0.000 0.203 127 K C 1.500 178.104 176.600 0.007 0.000 1.052 127 K CA 1.019 57.309 56.287 0.005 0.000 0.948 127 K CB 0.114 32.616 32.500 0.003 0.000 0.728 127 K HN 0.163 nan 8.250 nan 0.000 0.448 128 D N 0.826 121.232 120.400 0.010 0.000 2.178 128 D HA -0.098 4.543 4.640 0.001 0.000 0.202 128 D C 1.361 177.666 176.300 0.007 0.000 0.974 128 D CA 1.027 55.033 54.000 0.010 0.000 0.841 128 D CB -0.207 40.602 40.800 0.014 0.000 0.953 128 D HN 0.286 nan 8.370 nan 0.000 0.478 129 N N 0.489 119.193 118.700 0.007 0.000 2.216 129 N HA -0.128 4.613 4.740 0.001 0.000 0.183 129 N C 1.742 177.255 175.510 0.004 0.000 1.017 129 N CA 0.496 53.549 53.050 0.005 0.000 0.861 129 N CB 0.144 38.634 38.487 0.005 0.000 0.986 129 N HN 0.237 nan 8.380 nan 0.000 0.428 130 E N 1.332 121.534 120.200 0.004 0.000 2.072 130 E HA -0.105 4.246 4.350 0.001 0.000 0.191 130 E C 1.902 178.504 176.600 0.003 0.000 0.985 130 E CA 0.692 57.094 56.400 0.003 0.000 0.801 130 E CB 0.088 29.790 29.700 0.003 0.000 0.750 130 E HN 0.301 nan 8.360 nan 0.000 0.452 131 I N 0.970 121.542 120.570 0.004 0.000 2.226 131 I HA -0.258 3.913 4.170 0.001 0.000 0.245 131 I C 2.544 178.663 176.117 0.004 0.000 1.100 131 I CA 0.991 62.293 61.300 0.004 0.000 1.374 131 I CB -0.322 37.681 38.000 0.004 0.000 1.057 131 I HN 0.205 nan 8.210 nan 0.000 0.413 132 A N 0.695 123.517 122.820 0.004 0.000 1.898 132 A HA -0.234 4.086 4.320 0.001 0.000 0.216 132 A C 2.458 180.043 177.584 0.002 0.000 1.181 132 A CA 1.618 53.657 52.037 0.003 0.000 0.620 132 A CB -0.606 18.396 19.000 0.003 0.000 0.819 132 A HN 0.343 nan 8.150 nan 0.000 0.442 133 R N -0.377 120.124 120.500 0.002 0.000 2.092 133 R HA -0.015 4.326 4.340 0.001 0.000 0.231 133 R C 1.892 178.193 176.300 0.002 0.000 1.119 133 R CA 1.315 57.416 56.100 0.001 0.000 0.970 133 R CB -0.332 29.969 30.300 0.001 0.000 0.864 133 R HN 0.528 nan 8.270 nan 0.000 0.440 134 L N 0.466 121.690 121.223 0.002 0.000 2.109 134 L HA -0.117 4.223 4.340 0.001 0.000 0.207 134 L C 2.375 179.246 176.870 0.003 0.000 1.086 134 L CA 1.347 56.188 54.840 0.003 0.000 0.760 134 L CB -0.237 41.823 42.059 0.003 0.000 0.910 134 L HN 0.155 nan 8.230 nan 0.000 0.437 135 K N 0.048 120.450 120.400 0.003 0.000 2.148 135 K HA -0.196 4.125 4.320 0.001 0.000 0.204 135 K C 2.112 178.714 176.600 0.003 0.000 1.050 135 K CA 0.995 57.284 56.287 0.003 0.000 0.942 135 K CB 0.010 32.512 32.500 0.003 0.000 0.724 135 K HN 0.173 nan 8.250 nan 0.000 0.446 136 K N 1.690 122.091 120.400 0.002 0.000 2.001 136 K HA -0.170 4.150 4.320 0.001 0.000 0.208 136 K C 1.711 178.311 176.600 0.001 0.000 1.048 136 K CA 1.535 57.822 56.287 0.001 0.000 0.932 136 K CB 0.116 32.616 32.500 -0.000 0.000 0.715 136 K HN 0.094 nan 8.250 nan 0.000 0.437 137 E N 0.466 120.667 120.200 0.001 0.000 2.077 137 E HA -0.204 4.146 4.350 0.001 0.000 0.193 137 E C 1.988 178.590 176.600 0.003 0.000 0.989 137 E CA 0.973 57.373 56.400 0.001 0.000 0.800 137 E CB -0.167 29.533 29.700 0.001 0.000 0.746 137 E HN 0.385 nan 8.360 nan 0.000 0.452 138 N N 1.451 120.153 118.700 0.004 0.000 2.104 138 N HA -0.230 4.510 4.740 0.001 0.000 0.190 138 N C 1.802 177.317 175.510 0.007 0.000 1.024 138 N CA 1.216 54.270 53.050 0.006 0.000 0.853 138 N CB 0.021 38.512 38.487 0.006 0.000 1.008 138 N HN 0.063 nan 8.380 nan 0.000 0.424 139 K N 0.763 121.167 120.400 0.005 0.000 2.097 139 K HA -0.097 4.223 4.320 0.001 0.000 0.205 139 K C 1.745 178.348 176.600 0.004 0.000 1.050 139 K CA 1.175 57.465 56.287 0.005 0.000 0.938 139 K CB 0.083 32.584 32.500 0.003 0.000 0.718 139 K HN 0.278 nan 8.250 nan 0.000 0.442 140 E N 0.514 120.715 120.200 0.001 0.000 2.047 140 E HA -0.157 4.193 4.350 0.001 0.000 0.191 140 E C 2.100 178.701 176.600 0.001 0.000 0.987 140 E CA 1.053 57.452 56.400 -0.002 0.000 0.799 140 E CB -0.036 29.660 29.700 -0.005 0.000 0.752 140 E HN 0.272 nan 8.360 nan 0.000 0.449 141 L N 0.713 121.940 121.223 0.005 0.000 2.093 141 L HA -0.152 4.188 4.340 0.001 0.000 0.208 141 L C 2.586 179.468 176.870 0.020 0.000 1.085 141 L CA 0.889 55.735 54.840 0.011 0.000 0.755 141 L CB -0.427 41.639 42.059 0.010 0.000 0.904 141 L HN 0.142 nan 8.230 nan 0.000 0.435 142 A N -0.074 122.758 122.820 0.020 0.000 1.902 142 A HA -0.269 4.051 4.320 0.001 0.000 0.217 142 A C 2.263 179.869 177.584 0.036 0.000 1.181 142 A CA 1.936 53.990 52.037 0.028 0.000 0.623 142 A CB -0.490 18.524 19.000 0.022 0.000 0.818 142 A HN 0.504 nan 8.150 nan 0.000 0.443 143 E N -0.202 120.014 120.200 0.026 0.000 2.047 143 E HA -0.132 4.219 4.350 0.001 0.000 0.191 143 E C 1.812 178.442 176.600 0.051 0.000 0.987 143 E CA 1.552 57.969 56.400 0.029 0.000 0.799 143 E CB -0.144 29.561 29.700 0.008 0.000 0.752 143 E HN 0.297 nan 8.360 nan 0.000 0.449 144 V N 1.292 121.224 119.914 0.031 0.000 2.358 144 V HA -0.222 3.899 4.120 0.001 0.000 0.246 144 V C 2.491 178.638 176.094 0.088 0.000 1.047 144 V CA 1.693 64.014 62.300 0.034 0.000 1.035 144 V CB -0.778 31.046 31.823 0.001 0.000 0.658 144 V HN 0.465 nan 8.190 nan 0.000 0.452 145 A N -0.302 122.560 122.820 0.071 0.000 1.877 145 A HA -0.287 4.033 4.320 0.001 0.000 0.216 145 A C 2.296 179.948 177.584 0.113 0.000 1.186 145 A CA 2.090 54.174 52.037 0.078 0.000 0.620 145 A CB -0.530 18.503 19.000 0.055 0.000 0.822 145 A HN 0.610 nan 8.150 nan 0.000 0.443 146 E N -1.315 118.958 120.200 0.121 0.000 2.077 146 E HA -0.258 4.092 4.350 0.001 0.000 0.193 146 E C 2.024 178.751 176.600 0.211 0.000 0.989 146 E CA 1.023 57.522 56.400 0.165 0.000 0.800 146 E CB -0.286 29.484 29.700 0.117 0.000 0.746 146 E HN 0.777 nan 8.360 nan 0.000 0.452 147 H N 0.150 119.258 119.070 0.062 0.000 2.353 147 H HA -0.102 4.454 4.556 0.001 0.000 0.300 147 H C 2.074 177.461 175.328 0.097 0.000 1.090 147 H CA 1.686 57.763 56.048 0.047 0.000 1.327 147 H CB 0.031 29.798 29.762 0.008 0.000 1.383 147 H HN 0.102 nan 8.280 nan 0.000 0.508 148 V N 1.343 121.401 119.914 0.241 0.000 2.295 148 V HA -0.263 3.858 4.120 0.001 0.000 0.246 148 V C 2.614 178.771 176.094 0.104 0.000 1.049 148 V CA 1.998 64.397 62.300 0.164 0.000 1.024 148 V CB -0.529 31.365 31.823 0.119 0.000 0.648 148 V HN 0.454 nan 8.190 nan 0.000 0.447 149 Q N -1.539 118.327 119.800 0.110 0.000 2.181 149 Q HA -0.225 4.115 4.340 0.001 0.000 0.205 149 Q C 2.100 178.108 176.000 0.013 0.000 0.980 149 Q CA 2.001 57.837 55.803 0.054 0.000 0.862 149 Q CB -0.187 28.581 28.738 0.051 0.000 0.905 149 Q HN 0.713 nan 8.270 nan 0.000 0.429 150 Y N -0.846 119.420 120.300 -0.058 0.000 2.231 150 Y HA -0.050 4.500 4.550 0.000 0.000 0.294 150 Y C 2.012 177.849 175.900 -0.106 0.000 1.120 150 Y CA 0.801 58.848 58.100 -0.089 0.000 1.141 150 Y CB 0.325 38.706 38.460 -0.133 0.000 1.022 150 Y HN 0.103 nan 8.280 nan 0.000 0.523 151 M N -0.776 118.839 119.600 0.025 0.000 2.492 151 M HA 0.282 4.763 4.480 0.001 0.000 0.255 151 M C 1.171 177.482 176.300 0.018 0.000 1.139 151 M CA -0.013 55.273 55.300 -0.023 0.000 1.096 151 M CB -1.422 31.091 32.600 -0.144 0.000 1.360 151 M HN 0.035 nan 8.290 nan 0.000 0.480 152 A N 0.000 122.841 122.820 0.034 0.000 2.254 152 A HA 0.000 4.321 4.320 0.001 0.000 0.244 152 A CA 0.000 52.058 52.037 0.034 0.000 0.836 152 A CB 0.000 19.022 19.000 0.037 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486