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 2of5_1_G DATA FIRST_RESID 109 DATA SEQUENCE HILNSSPSDR QINQLAQRLG PEWEPMVLSL GLSQTDIYRC KANHPHNVQS DATA SEQUENCE QVVEAFIRWR QRFGKQATFQ SLHNGLRAVE VDPSLLLHML E 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 109 H HA 0.000 nan 4.556 nan 0.000 0.296 109 H C 0.000 175.290 175.328 -0.063 0.000 0.993 109 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 109 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 110 I N 2.451 123.032 120.570 0.019 0.000 3.941 110 I HA 0.172 4.342 4.170 0.000 0.000 0.335 110 I C 0.313 176.368 176.117 -0.105 0.000 1.402 110 I CA -0.077 61.181 61.300 -0.070 0.000 1.112 110 I CB 0.156 38.033 38.000 -0.205 0.000 1.043 110 I HN 0.613 nan 8.210 nan 0.000 0.395 111 L N 0.412 121.621 121.223 -0.024 0.000 2.313 111 L HA 0.007 4.347 4.340 0.000 0.000 0.214 111 L C 0.299 177.210 176.870 0.068 0.000 1.119 111 L CA 0.801 55.656 54.840 0.025 0.000 0.809 111 L CB -0.407 41.667 42.059 0.025 0.000 0.933 111 L HN 0.261 nan 8.230 nan 0.000 0.449 112 N N -0.038 118.681 118.700 0.032 0.000 2.806 112 N HA 0.160 4.900 4.740 0.000 0.000 0.315 112 N C -0.977 174.544 175.510 0.018 0.000 1.738 112 N CA 0.061 53.116 53.050 0.009 0.000 0.993 112 N CB 0.958 39.419 38.487 -0.043 0.000 1.324 112 N HN -0.120 nan 8.380 nan 0.000 0.493 113 S N -0.118 115.626 115.700 0.075 0.000 2.616 113 S HA 0.258 4.729 4.470 0.000 0.000 0.276 113 S C -0.521 174.195 174.600 0.194 0.000 1.159 113 S CA -0.744 57.509 58.200 0.087 0.000 1.000 113 S CB 0.042 63.284 63.200 0.070 0.000 1.117 113 S HN 0.291 nan 8.310 nan 0.000 0.464 114 S N 5.441 121.202 115.700 0.101 0.000 2.576 114 S HA 0.474 4.945 4.470 0.000 0.000 0.272 114 S C -1.936 172.782 174.600 0.197 0.000 1.352 114 S CA -0.597 57.659 58.200 0.094 0.000 1.021 114 S CB -0.227 62.958 63.200 -0.025 0.000 0.887 114 S HN 0.683 nan 8.310 nan 0.000 0.542 115 P HA 0.395 nan 4.420 nan 0.000 0.312 115 P C -0.336 177.036 177.300 0.120 0.000 1.308 115 P CA -0.552 62.647 63.100 0.166 0.000 0.743 115 P CB 0.694 32.400 31.700 0.010 0.000 1.364 116 S N -2.370 113.390 115.700 0.101 0.000 2.998 116 S HA 0.290 4.760 4.470 0.000 0.000 0.323 116 S C 0.766 175.407 174.600 0.068 0.000 1.141 116 S CA -0.544 57.705 58.200 0.082 0.000 0.873 116 S CB 0.121 63.366 63.200 0.074 0.000 1.315 116 S HN 0.329 nan 8.310 nan 0.000 0.637 117 D N 0.007 120.442 120.400 0.058 0.000 2.310 117 D HA -0.003 4.637 4.640 0.000 0.000 0.212 117 D C 1.568 177.890 176.300 0.037 0.000 0.965 117 D CA 0.784 54.812 54.000 0.047 0.000 0.879 117 D CB 0.033 40.856 40.800 0.039 0.000 0.921 117 D HN 0.447 nan 8.370 nan 0.000 0.510 118 R N -0.253 120.270 120.500 0.039 0.000 2.279 118 R HA 0.073 4.413 4.340 0.000 0.000 0.195 118 R C 1.966 178.287 176.300 0.036 0.000 0.905 118 R CA -0.014 56.106 56.100 0.032 0.000 1.044 118 R CB 0.435 30.754 30.300 0.032 0.000 1.056 118 R HN -0.041 nan 8.270 nan 0.000 0.535 119 Q N 0.440 120.269 119.800 0.048 0.000 2.089 119 Q HA -0.004 4.337 4.340 0.000 0.000 0.195 119 Q C 2.012 178.007 176.000 -0.008 0.000 0.963 119 Q CA 1.100 56.933 55.803 0.051 0.000 0.834 119 Q CB 0.197 28.994 28.738 0.098 0.000 0.906 119 Q HN 0.373 nan 8.270 nan 0.000 0.452 120 I N 1.283 121.850 120.570 -0.006 0.000 2.614 120 I HA -0.231 3.939 4.170 0.000 0.000 0.258 120 I C 1.730 177.864 176.117 0.028 0.000 1.189 120 I CA 0.833 62.120 61.300 -0.021 0.000 1.462 120 I CB -0.201 37.853 38.000 0.090 0.000 1.092 120 I HN 0.157 nan 8.210 nan 0.000 0.442 121 N N 0.373 119.085 118.700 0.020 0.000 2.412 121 N HA -0.088 4.652 4.740 0.000 0.000 0.184 121 N C 1.702 177.212 175.510 -0.001 0.000 1.101 121 N CA 0.646 53.702 53.050 0.009 0.000 0.881 121 N CB 0.235 38.723 38.487 0.001 0.000 0.969 121 N HN 0.334 nan 8.380 nan 0.000 0.459 122 Q N -0.806 118.992 119.800 -0.003 0.000 2.259 122 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 122 Q C 1.385 177.378 176.000 -0.012 0.000 0.938 122 Q CA 0.417 56.221 55.803 0.000 0.000 0.872 122 Q CB 0.166 28.915 28.738 0.018 0.000 0.971 122 Q HN 0.289 nan 8.270 nan 0.000 0.494 123 L N 0.451 121.643 121.223 -0.052 0.000 2.240 123 L HA 0.076 4.416 4.340 0.000 0.000 0.211 123 L C 1.982 178.846 176.870 -0.010 0.000 1.106 123 L CA 1.410 56.193 54.840 -0.096 0.000 0.793 123 L CB -0.370 41.505 42.059 -0.307 0.000 0.927 123 L HN 0.069 nan 8.230 nan 0.000 0.446 124 A N -1.282 121.569 122.820 0.051 0.000 1.968 124 A HA -0.152 4.168 4.320 0.000 0.000 0.217 124 A C 2.136 179.717 177.584 -0.004 0.000 1.169 124 A CA 1.281 53.374 52.037 0.095 0.000 0.638 124 A CB -0.334 18.705 19.000 0.064 0.000 0.812 124 A HN 0.604 nan 8.150 nan 0.000 0.446 125 Q N -0.363 119.430 119.800 -0.012 0.000 1.941 125 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 125 Q C 2.348 178.344 176.000 -0.006 0.000 0.982 125 Q CA 1.539 57.329 55.803 -0.023 0.000 0.839 125 Q CB -0.251 28.478 28.738 -0.016 0.000 0.904 125 Q HN 0.624 nan 8.270 nan 0.000 0.427 126 R N 0.604 121.108 120.500 0.007 0.000 2.117 126 R HA -0.081 4.260 4.340 0.000 0.000 0.243 126 R C 0.737 177.054 176.300 0.029 0.000 1.143 126 R CA 0.511 56.622 56.100 0.017 0.000 0.968 126 R CB -0.715 29.597 30.300 0.020 0.000 0.863 126 R HN 0.211 nan 8.270 nan 0.000 0.444 127 L N 1.936 123.184 121.223 0.041 0.000 2.660 127 L HA -0.065 4.276 4.340 0.000 0.000 0.272 127 L C 1.424 178.345 176.870 0.086 0.000 1.194 127 L CA -0.205 54.679 54.840 0.072 0.000 0.945 127 L CB 0.000 42.133 42.059 0.124 0.000 1.212 127 L HN 0.259 nan 8.230 nan 0.000 0.490 128 G N 4.778 113.625 108.800 0.079 0.000 2.393 128 G HA2 0.026 3.986 3.960 0.000 0.000 0.268 128 G HA3 0.026 3.986 3.960 0.000 0.000 0.268 128 G C -1.335 173.657 174.900 0.153 0.000 1.472 128 G CA -0.288 44.864 45.100 0.086 0.000 1.059 128 G HN 0.633 nan 8.290 nan 0.000 0.555 129 P HA 0.035 nan 4.420 nan 0.000 0.247 129 P C 0.161 177.492 177.300 0.052 0.000 1.225 129 P CA 0.755 63.946 63.100 0.152 0.000 0.768 129 P CB 0.044 31.790 31.700 0.076 0.000 1.020 130 E N -0.617 119.615 120.200 0.053 0.000 2.370 130 E HA -0.017 4.334 4.350 0.000 0.000 0.194 130 E C 1.391 177.975 176.600 -0.027 0.000 1.057 130 E CA -0.538 55.840 56.400 -0.037 0.000 1.011 130 E CB -1.412 28.279 29.700 -0.014 0.000 1.132 130 E HN 0.438 nan 8.360 nan 0.000 0.450 131 W N 0.355 121.609 121.300 -0.077 0.000 2.937 131 W HA 0.209 4.869 4.660 0.000 0.000 0.245 131 W C 0.278 176.699 176.519 -0.164 0.000 1.306 131 W CA 0.246 57.524 57.345 -0.111 0.000 1.470 131 W CB -0.109 29.279 29.460 -0.121 0.000 1.132 131 W HN 0.140 nan 8.180 nan 0.000 0.675 132 E N 1.025 120.728 120.200 -0.829 0.000 2.132 132 E HA -0.014 4.336 4.350 0.000 0.000 0.193 132 E C -0.837 175.506 176.600 -0.430 0.000 0.951 132 E CA 0.450 56.333 56.400 -0.860 0.000 0.843 132 E CB -0.865 28.234 29.700 -1.002 0.000 0.807 132 E HN 0.101 nan 8.360 nan 0.000 0.467 133 P HA -0.049 nan 4.420 nan 0.000 0.231 133 P C 1.291 178.520 177.300 -0.118 0.000 1.168 133 P CA 0.915 63.906 63.100 -0.180 0.000 0.779 133 P CB 0.136 31.750 31.700 -0.142 0.000 0.844 134 M N 0.191 119.728 119.600 -0.104 0.000 2.156 134 M HA -0.080 4.401 4.480 0.000 0.000 0.264 134 M C 1.381 177.651 176.300 -0.049 0.000 1.067 134 M CA 1.714 56.986 55.300 -0.046 0.000 1.131 134 M CB -0.168 32.435 32.600 0.004 0.000 1.368 134 M HN -0.163 nan 8.290 nan 0.000 0.416 135 V N -1.201 118.657 119.914 -0.094 0.000 3.510 135 V HA -0.051 4.069 4.120 0.000 0.000 0.270 135 V C 1.542 177.588 176.094 -0.081 0.000 1.201 135 V CA 0.775 63.009 62.300 -0.109 0.000 1.166 135 V CB -1.258 30.452 31.823 -0.187 0.000 0.825 135 V HN 0.447 nan 8.190 nan 0.000 0.484 136 L N 1.585 122.759 121.223 -0.082 0.000 2.645 136 L HA 0.227 4.567 4.340 0.000 0.000 0.234 136 L C 1.680 178.542 176.870 -0.014 0.000 1.165 136 L CA 0.826 55.631 54.840 -0.058 0.000 0.944 136 L CB -0.186 41.823 42.059 -0.083 0.000 1.149 136 L HN 0.643 nan 8.230 nan 0.000 0.446 137 S N -3.098 112.608 115.700 0.010 0.000 2.560 137 S HA 0.160 4.630 4.470 0.000 0.000 0.281 137 S C 1.220 175.875 174.600 0.092 0.000 1.075 137 S CA -0.364 57.861 58.200 0.043 0.000 1.295 137 S CB 0.057 63.276 63.200 0.032 0.000 1.156 137 S HN 0.228 nan 8.310 nan 0.000 0.627 138 L N 1.177 122.460 121.223 0.100 0.000 2.209 138 L HA 0.415 4.755 4.340 0.000 0.000 0.207 138 L C 1.981 179.049 176.870 0.330 0.000 1.094 138 L CA 1.299 56.262 54.840 0.206 0.000 0.790 138 L CB -0.151 41.955 42.059 0.079 0.000 0.932 138 L HN 0.686 nan 8.230 nan 0.000 0.447 139 G N -1.033 107.901 108.800 0.223 0.000 3.288 139 G HA2 -0.051 3.910 3.960 0.000 0.000 0.219 139 G HA3 -0.051 3.910 3.960 0.000 0.000 0.219 139 G C -0.076 174.902 174.900 0.129 0.000 0.944 139 G CA -0.681 44.597 45.100 0.296 0.000 0.854 139 G HN 0.025 nan 8.290 nan 0.000 0.632 140 L N 2.876 124.120 121.223 0.035 0.000 2.289 140 L HA 0.590 4.930 4.340 0.000 0.000 0.285 140 L C 1.450 178.304 176.870 -0.028 0.000 1.049 140 L CA -0.228 54.594 54.840 -0.029 0.000 0.804 140 L CB 1.636 43.641 42.059 -0.090 0.000 1.195 140 L HN 0.340 nan 8.230 nan 0.000 0.428 141 S N 2.393 118.082 115.700 -0.017 0.000 2.354 141 S HA 0.175 4.646 4.470 0.000 0.000 0.209 141 S C 0.722 175.308 174.600 -0.025 0.000 1.248 141 S CA -0.385 57.809 58.200 -0.010 0.000 1.211 141 S CB 0.375 63.582 63.200 0.012 0.000 0.896 141 S HN 0.612 nan 8.310 nan 0.000 0.447 142 Q N 0.039 119.849 119.800 0.015 0.000 2.402 142 Q HA 0.229 4.569 4.340 0.000 0.000 0.231 142 Q C 1.675 177.748 176.000 0.122 0.000 0.888 142 Q CA 0.710 56.555 55.803 0.069 0.000 0.938 142 Q CB -0.232 28.573 28.738 0.111 0.000 1.086 142 Q HN 0.708 nan 8.270 nan 0.000 0.543 143 T N 1.459 116.056 114.554 0.071 0.000 3.148 143 T HA 0.017 4.367 4.350 0.000 0.000 0.253 143 T C 0.661 175.393 174.700 0.053 0.000 1.134 143 T CA 0.503 62.646 62.100 0.071 0.000 1.051 143 T CB 0.185 69.078 68.868 0.042 0.000 0.959 143 T HN 0.125 nan 8.240 nan 0.000 0.525 144 D N 0.921 121.336 120.400 0.025 0.000 2.566 144 D HA 0.217 4.857 4.640 0.000 0.000 0.253 144 D C 2.060 178.351 176.300 -0.016 0.000 0.992 144 D CA 0.432 54.430 54.000 -0.003 0.000 0.940 144 D CB 0.156 40.936 40.800 -0.033 0.000 1.095 144 D HN 0.336 nan 8.370 nan 0.000 0.480 145 I N 0.227 120.749 120.570 -0.079 0.000 2.353 145 I HA -0.221 3.949 4.170 0.000 0.000 0.248 145 I C 1.649 177.693 176.117 -0.122 0.000 1.119 145 I CA 0.861 62.071 61.300 -0.151 0.000 1.417 145 I CB -0.161 37.596 38.000 -0.405 0.000 1.078 145 I HN -0.057 nan 8.210 nan 0.000 0.421 146 Y N 0.516 120.809 120.300 -0.013 0.000 2.529 146 Y HA 0.087 4.637 4.550 0.000 0.000 0.290 146 Y C 2.135 178.046 175.900 0.018 0.000 1.177 146 Y CA 0.348 58.448 58.100 0.001 0.000 1.305 146 Y CB -0.221 38.226 38.460 -0.022 0.000 1.047 146 Y HN -0.012 nan 8.280 nan 0.000 0.522 147 R N -2.100 118.486 120.500 0.142 0.000 2.397 147 R HA 0.170 4.511 4.340 0.000 0.000 0.241 147 R C 0.969 177.326 176.300 0.094 0.000 0.914 147 R CA 0.338 56.498 56.100 0.099 0.000 1.071 147 R CB -0.221 30.119 30.300 0.067 0.000 1.116 147 R HN 0.312 nan 8.270 nan 0.000 0.524 148 C N -0.839 118.526 119.300 0.108 0.000 2.628 148 C HA 0.241 4.701 4.460 0.000 0.000 0.393 148 C C 2.178 177.256 174.990 0.148 0.000 1.328 148 C CA -0.117 58.968 59.018 0.110 0.000 2.079 148 C CB 0.244 28.029 27.740 0.076 0.000 2.663 148 C HN 0.323 nan 8.230 nan 0.000 0.557 149 K N 1.715 122.232 120.400 0.196 0.000 2.209 149 K HA -0.056 4.264 4.320 0.000 0.000 0.204 149 K C 2.060 178.739 176.600 0.132 0.000 1.048 149 K CA 1.447 57.857 56.287 0.205 0.000 0.940 149 K CB -0.130 32.511 32.500 0.234 0.000 0.729 149 K HN 0.497 nan 8.250 nan 0.000 0.451 150 A N 1.950 124.845 122.820 0.125 0.000 1.843 150 A HA -0.130 4.190 4.320 0.000 0.000 0.213 150 A C 1.786 179.390 177.584 0.032 0.000 1.202 150 A CA 1.144 53.222 52.037 0.069 0.000 0.607 150 A CB -0.510 18.531 19.000 0.069 0.000 0.847 150 A HN 0.195 nan 8.150 nan 0.000 0.445 151 N N 0.119 118.852 118.700 0.054 0.000 2.184 151 N HA -0.145 4.595 4.740 0.000 0.000 0.190 151 N C -0.348 175.041 175.510 -0.203 0.000 1.011 151 N CA 1.297 54.331 53.050 -0.025 0.000 0.867 151 N CB -0.339 38.197 38.487 0.083 0.000 0.993 151 N HN 0.656 nan 8.380 nan 0.000 0.433 152 H N -1.095 117.962 119.070 -0.023 0.000 2.854 152 H HA 0.198 4.754 4.556 0.000 0.000 0.275 152 H C -1.596 173.692 175.328 -0.067 0.000 1.198 152 H CA -1.487 54.539 56.048 -0.036 0.000 1.489 152 H CB 1.761 31.492 29.762 -0.051 0.000 1.519 152 H HN 0.037 nan 8.280 nan 0.000 0.503 153 P HA -0.195 nan 4.420 nan 0.000 0.214 153 P C 0.128 177.241 177.300 -0.312 0.000 1.163 153 P CA 1.490 64.442 63.100 -0.247 0.000 0.883 153 P CB 0.697 32.125 31.700 -0.453 0.000 0.788 154 H N -1.148 117.956 119.070 0.056 0.000 2.523 154 H HA 0.234 4.790 4.556 0.000 0.000 0.345 154 H C 0.434 175.780 175.328 0.029 0.000 1.261 154 H CA -0.547 55.525 56.048 0.039 0.000 1.343 154 H CB -0.071 29.707 29.762 0.027 0.000 1.650 154 H HN 0.022 nan 8.280 nan 0.000 0.591 155 N N -0.078 118.696 118.700 0.125 0.000 2.590 155 N HA -0.184 4.556 4.740 0.000 0.000 0.273 155 N C -0.196 175.266 175.510 -0.080 0.000 1.210 155 N CA 0.302 53.365 53.050 0.021 0.000 0.676 155 N CB -1.109 37.399 38.487 0.035 0.000 0.881 155 N HN 0.336 nan 8.380 nan 0.000 0.550 156 V N 0.661 120.516 119.914 -0.099 0.000 3.546 156 V HA -0.158 3.963 4.120 0.000 0.000 0.272 156 V C 1.962 177.783 176.094 -0.454 0.000 1.228 156 V CA 1.813 63.970 62.300 -0.238 0.000 1.184 156 V CB -0.461 31.309 31.823 -0.089 0.000 0.886 156 V HN 0.676 nan 8.190 nan 0.000 0.508 157 Q N 0.848 120.456 119.800 -0.320 0.000 2.063 157 Q HA -0.031 4.309 4.340 0.000 0.000 0.194 157 Q C 2.206 177.976 176.000 -0.383 0.000 0.974 157 Q CA 1.872 57.485 55.803 -0.315 0.000 0.827 157 Q CB -0.370 28.261 28.738 -0.179 0.000 0.902 157 Q HN 0.456 nan 8.270 nan 0.000 0.462 158 S N 0.783 116.272 115.700 -0.352 0.000 2.595 158 S HA -0.073 4.397 4.470 0.000 0.000 0.235 158 S C 1.437 175.703 174.600 -0.558 0.000 0.974 158 S CA 0.673 58.609 58.200 -0.440 0.000 0.942 158 S CB -0.156 62.732 63.200 -0.521 0.000 0.766 158 S HN 0.404 nan 8.310 nan 0.000 0.536 159 Q N 0.255 119.700 119.800 -0.592 0.000 2.163 159 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 159 Q C 2.083 177.654 176.000 -0.714 0.000 0.954 159 Q CA 1.043 56.482 55.803 -0.607 0.000 0.851 159 Q CB -0.173 28.116 28.738 -0.750 0.000 0.928 159 Q HN 0.436 nan 8.270 nan 0.000 0.459 160 V N 0.304 119.653 119.914 -0.941 0.000 2.453 160 V HA -0.148 3.972 4.120 0.000 0.000 0.247 160 V C 2.150 177.962 176.094 -0.470 0.000 1.048 160 V CA 1.088 62.980 62.300 -0.680 0.000 1.049 160 V CB -0.332 31.151 31.823 -0.567 0.000 0.672 160 V HN 0.134 nan 8.190 nan 0.000 0.457 161 V N 0.179 119.898 119.914 -0.326 0.000 2.759 161 V HA -0.180 3.941 4.120 0.000 0.000 0.256 161 V C 2.257 178.268 176.094 -0.139 0.000 1.080 161 V CA 1.894 64.106 62.300 -0.146 0.000 1.101 161 V CB -0.489 31.250 31.823 -0.141 0.000 0.698 161 V HN 0.643 nan 8.190 nan 0.000 0.477 162 E N -0.273 119.797 120.200 -0.216 0.000 2.474 162 E HA 0.099 4.449 4.350 0.000 0.000 0.194 162 E C 2.060 178.580 176.600 -0.133 0.000 1.041 162 E CA 0.622 56.942 56.400 -0.134 0.000 0.874 162 E CB 0.169 29.797 29.700 -0.121 0.000 0.914 162 E HN 0.584 nan 8.360 nan 0.000 0.498 163 A N 0.196 122.854 122.820 -0.269 0.000 1.903 163 A HA -0.023 4.298 4.320 0.000 0.000 0.213 163 A C 1.399 178.789 177.584 -0.322 0.000 1.185 163 A CA 0.497 52.330 52.037 -0.340 0.000 0.628 163 A CB -0.369 18.323 19.000 -0.513 0.000 0.830 163 A HN 0.257 nan 8.150 nan 0.000 0.446 164 F N -0.006 119.887 119.950 -0.094 0.000 2.661 164 F HA 0.090 4.617 4.527 0.000 0.000 0.298 164 F C 1.794 177.652 175.800 0.097 0.000 1.137 164 F CA -0.208 57.750 58.000 -0.069 0.000 1.454 164 F CB -0.212 38.711 39.000 -0.128 0.000 1.103 164 F HN 0.105 nan 8.300 nan 0.000 0.577 165 I N -0.044 120.627 120.570 0.169 0.000 2.676 165 I HA -0.124 4.046 4.170 0.000 0.000 0.259 165 I C 1.772 177.969 176.117 0.134 0.000 1.194 165 I CA 0.939 62.322 61.300 0.137 0.000 1.473 165 I CB -0.650 37.389 38.000 0.065 0.000 1.096 165 I HN 0.084 nan 8.210 nan 0.000 0.443 166 R N -1.321 119.246 120.500 0.112 0.000 2.320 166 R HA -0.085 4.255 4.340 0.000 0.000 0.211 166 R C 1.254 177.659 176.300 0.175 0.000 0.931 166 R CA 0.058 56.209 56.100 0.085 0.000 1.071 166 R CB -0.466 29.840 30.300 0.008 0.000 1.025 166 R HN 0.348 nan 8.270 nan 0.000 0.495 167 W N 0.710 122.030 121.300 0.034 0.000 3.278 167 W HA 0.203 4.863 4.660 0.000 0.000 0.308 167 W C 0.874 177.458 176.519 0.108 0.000 1.253 167 W CA -0.113 57.282 57.345 0.083 0.000 1.759 167 W CB 0.483 30.044 29.460 0.168 0.000 1.093 167 W HN -0.101 nan 8.180 nan 0.000 0.648 168 R N -0.344 120.289 120.500 0.222 0.000 2.566 168 R HA 0.092 4.432 4.340 0.000 0.000 0.388 168 R C 1.324 177.674 176.300 0.084 0.000 0.989 168 R CA 0.301 56.470 56.100 0.115 0.000 1.164 168 R CB 0.465 30.833 30.300 0.113 0.000 1.459 168 R HN 0.286 nan 8.270 nan 0.000 0.553 169 Q N -1.042 118.811 119.800 0.088 0.000 2.179 169 Q HA 0.264 4.604 4.340 0.000 0.000 0.244 169 Q C 1.527 177.560 176.000 0.055 0.000 0.808 169 Q CA -0.376 55.464 55.803 0.061 0.000 0.955 169 Q CB 0.711 29.482 28.738 0.055 0.000 1.141 169 Q HN -0.114 nan 8.270 nan 0.000 0.485 170 R N -0.718 119.820 120.500 0.065 0.000 2.573 170 R HA 0.373 4.713 4.340 0.000 0.000 0.224 170 R C 0.255 176.633 176.300 0.130 0.000 0.904 170 R CA 0.218 56.354 56.100 0.060 0.000 0.995 170 R CB 0.520 30.824 30.300 0.007 0.000 1.430 170 R HN 0.222 nan 8.270 nan 0.000 0.631 171 F N -1.089 118.882 119.950 0.035 0.000 2.379 171 F HA 0.260 4.787 4.527 0.000 0.000 0.196 171 F C 1.783 177.531 175.800 -0.086 0.000 1.142 171 F CA 0.184 58.165 58.000 -0.032 0.000 1.102 171 F CB 0.230 39.183 39.000 -0.079 0.000 1.438 171 F HN 0.198 nan 8.300 nan 0.000 0.569 172 G N 0.382 109.161 108.800 -0.035 0.000 2.420 172 G HA2 -0.251 3.710 3.960 0.000 0.000 0.221 172 G HA3 -0.251 3.710 3.960 0.000 0.000 0.221 172 G C 1.077 175.877 174.900 -0.167 0.000 1.117 172 G CA 0.413 45.449 45.100 -0.107 0.000 0.657 172 G HN 0.222 nan 8.290 nan 0.000 0.512 173 K N 0.425 120.730 120.400 -0.158 0.000 2.049 173 K HA 0.166 4.486 4.320 0.000 0.000 0.214 173 K C 1.770 178.241 176.600 -0.214 0.000 1.026 173 K CA 1.162 57.356 56.287 -0.156 0.000 0.954 173 K CB -0.904 31.527 32.500 -0.116 0.000 0.838 173 K HN 0.390 nan 8.250 nan 0.000 0.450 174 Q N 0.487 120.148 119.800 -0.232 0.000 2.294 174 Q HA 0.208 4.548 4.340 0.000 0.000 0.222 174 Q C -0.791 175.017 176.000 -0.320 0.000 0.903 174 Q CA 0.004 55.674 55.803 -0.221 0.000 0.966 174 Q CB 0.038 28.673 28.738 -0.171 0.000 1.091 174 Q HN 0.338 nan 8.270 nan 0.000 0.438 175 A N -0.297 122.220 122.820 -0.504 0.000 3.005 175 A HA 0.445 4.765 4.320 0.000 0.000 0.308 175 A C 0.371 177.237 177.584 -1.196 0.000 1.173 175 A CA -0.388 51.007 52.037 -1.070 0.000 0.796 175 A CB 0.206 18.402 19.000 -1.340 0.000 1.325 175 A HN 0.289 nan 8.150 nan 0.000 0.467 176 T N -2.409 111.667 114.554 -0.796 0.000 3.364 176 T HA 0.455 4.805 4.350 0.000 0.000 0.179 176 T C 0.582 175.181 174.700 -0.168 0.000 0.939 176 T CA 0.695 62.549 62.100 -0.411 0.000 1.094 176 T CB 0.155 68.941 68.868 -0.137 0.000 1.532 176 T HN 0.430 nan 8.240 nan 0.000 0.346 177 F N 0.260 120.180 119.950 -0.050 0.000 2.925 177 F HA 0.506 5.033 4.527 0.000 0.000 0.359 177 F C 1.881 177.742 175.800 0.102 0.000 1.038 177 F CA -0.430 57.621 58.000 0.086 0.000 1.130 177 F CB 1.015 40.049 39.000 0.057 0.000 1.093 177 F HN 0.182 nan 8.300 nan 0.000 0.561 178 Q N 0.400 120.337 119.800 0.227 0.000 2.302 178 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 178 Q C 1.851 177.957 176.000 0.176 0.000 0.936 178 Q CA 1.603 57.506 55.803 0.167 0.000 0.886 178 Q CB -0.042 28.738 28.738 0.069 0.000 0.986 178 Q HN 0.209 nan 8.270 nan 0.000 0.487 179 S N -0.980 114.823 115.700 0.172 0.000 2.631 179 S HA 0.118 4.588 4.470 0.000 0.000 0.217 179 S C 1.319 176.154 174.600 0.392 0.000 0.958 179 S CA -0.146 58.202 58.200 0.247 0.000 0.920 179 S CB 0.010 63.337 63.200 0.212 0.000 0.776 179 S HN 0.394 nan 8.310 nan 0.000 0.517 180 L N 0.394 121.829 121.223 0.354 0.000 2.585 180 L HA 0.216 4.556 4.340 0.000 0.000 0.226 180 L C 2.500 179.471 176.870 0.168 0.000 1.113 180 L CA 0.358 55.334 54.840 0.227 0.000 0.876 180 L CB -0.084 42.034 42.059 0.099 0.000 1.072 180 L HN 0.484 nan 8.230 nan 0.000 0.468 181 H N 0.187 119.333 119.070 0.127 0.000 2.399 181 H HA 0.033 4.590 4.556 0.000 0.000 0.300 181 H C 1.116 176.486 175.328 0.069 0.000 1.048 181 H CA 1.216 57.318 56.048 0.091 0.000 1.370 181 H CB 0.451 30.267 29.762 0.089 0.000 1.428 181 H HN 0.315 nan 8.280 nan 0.000 0.534 182 N N -0.161 118.704 118.700 0.275 0.000 2.461 182 N HA 0.017 4.757 4.740 0.000 0.000 0.188 182 N C 1.586 177.164 175.510 0.113 0.000 1.134 182 N CA 0.601 53.765 53.050 0.190 0.000 0.878 182 N CB 0.244 38.828 38.487 0.162 0.000 0.972 182 N HN 0.349 nan 8.380 nan 0.000 0.456 183 G N -0.218 108.642 108.800 0.099 0.000 2.742 183 G HA2 0.075 4.035 3.960 0.000 0.000 0.204 183 G HA3 0.075 4.035 3.960 0.000 0.000 0.204 183 G C 1.268 176.176 174.900 0.012 0.000 1.126 183 G CA -0.156 44.980 45.100 0.061 0.000 0.829 183 G HN 0.106 nan 8.290 nan 0.000 0.574 184 L N 0.113 121.327 121.223 -0.014 0.000 1.994 184 L HA 0.012 4.352 4.340 0.000 0.000 0.208 184 L C 2.797 179.641 176.870 -0.044 0.000 1.071 184 L CA 1.207 56.023 54.840 -0.039 0.000 0.745 184 L CB -0.264 41.757 42.059 -0.064 0.000 0.892 184 L HN 0.125 nan 8.230 nan 0.000 0.431 185 R N 0.217 120.673 120.500 -0.073 0.000 2.323 185 R HA 0.009 4.349 4.340 0.000 0.000 0.198 185 R C 1.482 177.768 176.300 -0.024 0.000 0.988 185 R CA 0.589 56.648 56.100 -0.067 0.000 1.041 185 R CB 0.060 30.286 30.300 -0.123 0.000 0.926 185 R HN 0.304 nan 8.270 nan 0.000 0.476 186 A N 0.061 122.876 122.820 -0.007 0.000 2.337 186 A HA 0.130 4.450 4.320 0.000 0.000 0.227 186 A C 0.730 178.311 177.584 -0.005 0.000 1.259 186 A CA 0.097 52.137 52.037 0.006 0.000 0.870 186 A CB 0.679 19.693 19.000 0.023 0.000 0.927 186 A HN 0.185 nan 8.150 nan 0.000 0.497 187 V N -0.151 119.755 119.914 -0.012 0.000 3.808 187 V HA 0.196 4.316 4.120 0.000 0.000 0.561 187 V C -0.917 175.168 176.094 -0.016 0.000 1.783 187 V CA -0.130 62.160 62.300 -0.017 0.000 2.262 187 V CB -0.501 31.309 31.823 -0.021 0.000 1.153 187 V HN 0.453 nan 8.190 nan 0.000 0.614 188 E N -0.187 120.004 120.200 -0.016 0.000 2.257 188 E HA -0.141 4.209 4.350 0.000 0.000 0.217 188 E C -0.437 176.154 176.600 -0.016 0.000 1.248 188 E CA 0.968 57.360 56.400 -0.015 0.000 0.691 188 E CB -1.627 28.067 29.700 -0.010 0.000 1.185 188 E HN 0.514 nan 8.360 nan 0.000 0.377 189 V N 1.369 121.267 119.914 -0.027 0.000 2.595 189 V HA 0.089 4.209 4.120 0.000 0.000 0.269 189 V C -0.030 176.029 176.094 -0.058 0.000 0.982 189 V CA -0.956 61.325 62.300 -0.030 0.000 0.873 189 V CB 1.657 33.467 31.823 -0.021 0.000 1.051 189 V HN 0.084 nan 8.190 nan 0.000 0.466 190 D N 5.955 126.320 120.400 -0.058 0.000 2.586 190 D HA 0.061 4.701 4.640 0.000 0.000 0.234 190 D C -1.561 174.672 176.300 -0.111 0.000 1.132 190 D CA -0.882 53.065 54.000 -0.088 0.000 0.860 190 D CB 1.646 42.410 40.800 -0.060 0.000 1.159 190 D HN 0.268 nan 8.370 nan 0.000 0.490 191 P HA -0.076 nan 4.420 nan 0.000 0.250 191 P C 0.717 177.976 177.300 -0.067 0.000 1.239 191 P CA 0.552 63.543 63.100 -0.183 0.000 0.756 191 P CB -0.024 31.367 31.700 -0.514 0.000 1.013 192 S N -1.834 113.820 115.700 -0.077 0.000 2.562 192 S HA 0.028 4.498 4.470 0.000 0.000 0.221 192 S C 1.569 176.105 174.600 -0.106 0.000 0.975 192 S CA 0.240 58.380 58.200 -0.100 0.000 0.918 192 S CB -1.031 62.082 63.200 -0.146 0.000 0.772 192 S HN 0.164 nan 8.310 nan 0.000 0.531 193 L N 0.605 121.805 121.223 -0.038 0.000 2.465 193 L HA 0.150 4.490 4.340 0.000 0.000 0.224 193 L C 1.950 178.866 176.870 0.077 0.000 1.145 193 L CA 0.512 55.362 54.840 0.017 0.000 0.834 193 L CB -0.397 41.670 42.059 0.015 0.000 0.944 193 L HN 0.373 nan 8.230 nan 0.000 0.451 194 L N -0.968 120.318 121.223 0.106 0.000 2.240 194 L HA -0.159 4.181 4.340 0.000 0.000 0.211 194 L C 2.292 179.255 176.870 0.155 0.000 1.106 194 L CA 0.887 55.884 54.840 0.261 0.000 0.793 194 L CB -0.186 42.088 42.059 0.359 0.000 0.927 194 L HN 0.290 nan 8.230 nan 0.000 0.446 195 L N -1.269 119.988 121.223 0.057 0.000 2.202 195 L HA -0.063 4.277 4.340 0.000 0.000 0.205 195 L C 2.205 179.154 176.870 0.132 0.000 1.083 195 L CA 0.917 55.775 54.840 0.030 0.000 0.790 195 L CB -0.075 41.967 42.059 -0.029 0.000 0.942 195 L HN 0.277 nan 8.230 nan 0.000 0.452 196 H N -0.584 118.504 119.070 0.030 0.000 2.556 196 H HA -0.016 4.541 4.556 0.000 0.000 0.268 196 H C 1.799 177.145 175.328 0.029 0.000 0.996 196 H CA 0.790 56.852 56.048 0.023 0.000 1.157 196 H CB 0.299 30.073 29.762 0.020 0.000 1.355 196 H HN 0.493 nan 8.280 nan 0.000 0.597 197 M N -1.168 118.530 119.600 0.164 0.000 2.367 197 M HA 0.178 4.658 4.480 0.000 0.000 0.256 197 M C -0.013 176.350 176.300 0.106 0.000 1.091 197 M CA 0.661 56.032 55.300 0.120 0.000 1.049 197 M CB 0.706 33.382 32.600 0.126 0.000 1.406 197 M HN -0.026 nan 8.290 nan 0.000 0.498 198 L N 2.085 123.362 121.223 0.091 0.000 3.064 198 L HA 0.445 4.785 4.340 0.000 0.000 0.233 198 L C -0.438 176.445 176.870 0.022 0.000 1.333 198 L CA -0.119 54.744 54.840 0.039 0.000 1.140 198 L CB -0.155 41.875 42.059 -0.047 0.000 1.519 198 L HN 0.372 nan 8.230 nan 0.000 0.493 199 E N 0.000 120.220 120.200 0.033 0.000 2.725 199 E HA 0.000 4.350 4.350 0.000 0.000 0.291 199 E CA 0.000 56.410 56.400 0.016 0.000 0.976 199 E CB 0.000 29.708 29.700 0.013 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440