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 2zpl_1_B DATA FIRST_RESID 125 DATA SEQUENCE GSVRPVVGEI AANSIAAEAQ IAPGTELKAV DGIETPDWDA VRLQXVDKIG DATA SEQUENCE DESTTITVAP FGSDQRRDVK LDLRHWAFEP DKEDPVSSLG IRPR 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 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 125 G C 0.000 174.925 174.900 0.042 0.000 0.946 125 G CA 0.000 45.126 45.100 0.043 0.000 0.502 126 S N -1.591 114.141 115.700 0.054 0.000 2.533 126 S HA 0.464 4.935 4.470 0.001 0.000 0.271 126 S C 0.925 175.557 174.600 0.053 0.000 1.143 126 S CA 0.216 58.442 58.200 0.044 0.000 0.891 126 S CB 1.584 64.810 63.200 0.043 0.000 1.105 126 S HN 1.897 nan 8.310 nan 0.000 0.468 127 V N 2.404 122.333 119.914 0.025 0.000 3.217 127 V HA 0.330 4.451 4.120 0.001 0.000 0.264 127 V C 0.840 176.898 176.094 -0.059 0.000 1.135 127 V CA 0.408 62.716 62.300 0.014 0.000 1.142 127 V CB -0.949 30.875 31.823 0.001 0.000 0.754 127 V HN 0.730 nan 8.190 nan 0.000 0.484 128 R N 2.550 123.011 120.500 -0.065 0.000 2.538 128 R HA 0.165 4.506 4.340 0.001 0.000 0.282 128 R C -2.169 173.958 176.300 -0.288 0.000 1.009 128 R CA -0.809 55.203 56.100 -0.147 0.000 1.063 128 R CB -0.057 30.195 30.300 -0.080 0.000 0.945 128 R HN 0.347 nan 8.270 nan 0.000 0.414 129 P HA 0.058 nan 4.420 nan 0.000 0.238 129 P C -0.653 176.247 177.300 -0.666 0.000 1.794 129 P CA -0.026 62.218 63.100 -1.427 0.000 1.088 129 P CB 0.328 31.000 31.700 -1.715 0.000 1.923 130 V N 3.834 123.724 119.914 -0.039 0.000 2.406 130 V HA 0.077 4.197 4.120 0.001 0.000 0.272 130 V C 0.914 177.265 176.094 0.429 0.000 1.043 130 V CA -0.740 61.672 62.300 0.185 0.000 0.915 130 V CB 1.639 33.574 31.823 0.187 0.000 0.988 130 V HN 0.146 nan 8.190 nan 0.000 0.466 131 V N 5.430 125.544 119.914 0.332 0.000 2.540 131 V HA 0.139 4.259 4.120 0.001 0.000 0.297 131 V C 1.436 177.610 176.094 0.134 0.000 1.024 131 V CA 1.238 63.696 62.300 0.264 0.000 1.105 131 V CB 0.577 32.504 31.823 0.173 0.000 0.938 131 V HN 1.055 nan 8.190 nan 0.000 0.482 132 G N 4.228 113.079 108.800 0.084 0.000 2.497 132 G HA2 0.143 4.103 3.960 0.001 0.000 0.210 132 G HA3 0.143 4.103 3.960 0.001 0.000 0.210 132 G C 0.372 175.265 174.900 -0.012 0.000 1.177 132 G CA 0.048 45.161 45.100 0.022 0.000 0.822 132 G HN 0.643 nan 8.290 nan 0.000 0.550 133 E N -0.550 119.641 120.200 -0.014 0.000 2.383 133 E HA 0.472 4.822 4.350 0.001 0.000 0.275 133 E C -1.544 175.045 176.600 -0.019 0.000 0.918 133 E CA -0.763 55.623 56.400 -0.024 0.000 0.764 133 E CB 2.713 32.395 29.700 -0.030 0.000 1.252 133 E HN -0.085 nan 8.360 nan 0.000 0.449 134 I N 1.575 122.135 120.570 -0.017 0.000 2.436 134 I HA 0.345 4.515 4.170 0.001 0.000 0.289 134 I C 0.055 176.163 176.117 -0.015 0.000 1.010 134 I CA -0.686 60.606 61.300 -0.014 0.000 1.098 134 I CB 1.216 39.210 38.000 -0.010 0.000 1.266 134 I HN 0.547 nan 8.210 nan 0.000 0.434 135 A N 5.106 127.918 122.820 -0.014 0.000 2.401 135 A HA 0.663 4.984 4.320 0.001 0.000 0.259 135 A C 0.633 178.214 177.584 -0.005 0.000 1.103 135 A CA -0.289 51.743 52.037 -0.008 0.000 0.789 135 A CB 0.322 19.320 19.000 -0.003 0.000 1.035 135 A HN 0.893 nan 8.150 nan 0.000 0.491 136 A N 2.463 125.281 122.820 -0.003 0.000 2.520 136 A HA 0.355 4.675 4.320 0.001 0.000 0.235 136 A C 0.897 178.483 177.584 0.003 0.000 1.065 136 A CA 0.559 52.595 52.037 -0.001 0.000 0.764 136 A CB -0.702 18.297 19.000 -0.002 0.000 1.002 136 A HN 1.389 nan 8.150 nan 0.000 0.502 137 N N -0.995 117.707 118.700 0.003 0.000 2.778 137 N HA -0.230 4.510 4.740 0.001 0.000 0.249 137 N C 0.227 175.745 175.510 0.013 0.000 1.069 137 N CA 0.715 53.770 53.050 0.008 0.000 0.831 137 N CB -1.564 36.929 38.487 0.011 0.000 1.142 137 N HN 1.017 nan 8.380 nan 0.000 0.573 138 S N -0.291 115.413 115.700 0.007 0.000 2.632 138 S HA 0.470 4.941 4.470 0.001 0.000 0.267 138 S C 1.377 175.970 174.600 -0.013 0.000 1.276 138 S CA -0.831 57.373 58.200 0.006 0.000 0.998 138 S CB 1.255 64.454 63.200 -0.002 0.000 0.953 138 S HN 0.194 nan 8.310 nan 0.000 0.547 139 I N 1.146 121.695 120.570 -0.033 0.000 2.194 139 I HA -0.243 3.928 4.170 0.001 0.000 0.246 139 I C 2.829 178.896 176.117 -0.083 0.000 1.093 139 I CA 1.892 63.144 61.300 -0.080 0.000 1.355 139 I CB -0.810 37.076 38.000 -0.190 0.000 1.046 139 I HN 0.870 nan 8.210 nan 0.000 0.413 140 A N 0.390 123.162 122.820 -0.079 0.000 1.969 140 A HA -0.083 4.237 4.320 0.001 0.000 0.218 140 A C 2.522 180.085 177.584 -0.034 0.000 1.169 140 A CA 1.615 53.617 52.037 -0.058 0.000 0.635 140 A CB -0.735 18.239 19.000 -0.043 0.000 0.810 140 A HN 0.435 nan 8.150 nan 0.000 0.445 141 A N 0.090 122.895 122.820 -0.026 0.000 1.902 141 A HA -0.164 4.156 4.320 0.001 0.000 0.217 141 A C 1.897 179.472 177.584 -0.016 0.000 1.181 141 A CA 1.563 53.591 52.037 -0.016 0.000 0.623 141 A CB -0.511 18.483 19.000 -0.011 0.000 0.818 141 A HN 0.624 nan 8.150 nan 0.000 0.443 142 E N -0.289 119.900 120.200 -0.018 0.000 2.150 142 E HA -0.058 4.293 4.350 0.001 0.000 0.193 142 E C 1.937 178.526 176.600 -0.018 0.000 0.985 142 E CA 0.823 57.215 56.400 -0.014 0.000 0.814 142 E CB -0.220 29.475 29.700 -0.009 0.000 0.752 142 E HN 0.604 nan 8.360 nan 0.000 0.466 143 A N 0.678 123.481 122.820 -0.028 0.000 2.238 143 A HA -0.070 4.250 4.320 0.001 0.000 0.208 143 A C 0.479 178.051 177.584 -0.020 0.000 1.177 143 A CA 0.147 52.166 52.037 -0.030 0.000 0.804 143 A CB 0.138 19.110 19.000 -0.047 0.000 0.823 143 A HN 0.113 nan 8.150 nan 0.000 0.482 144 Q N -1.326 118.465 119.800 -0.016 0.000 2.502 144 Q HA -0.175 4.166 4.340 0.001 0.000 0.273 144 Q C -0.317 175.680 176.000 -0.006 0.000 1.127 144 Q CA 0.821 56.619 55.803 -0.009 0.000 0.952 144 Q CB -2.456 26.278 28.738 -0.007 0.000 1.333 144 Q HN 0.732 nan 8.270 nan 0.000 0.494 145 I N 0.726 121.292 120.570 -0.007 0.000 2.588 145 I HA 0.286 4.457 4.170 0.001 0.000 0.283 145 I C 0.887 177.008 176.117 0.007 0.000 1.119 145 I CA 0.244 61.546 61.300 0.003 0.000 1.419 145 I CB 0.947 38.950 38.000 0.005 0.000 1.394 145 I HN 0.253 nan 8.210 nan 0.000 0.562 146 A N 8.229 131.057 122.820 0.014 0.000 2.337 146 A HA 0.750 5.070 4.320 0.001 0.000 0.331 146 A C -2.545 175.040 177.584 0.003 0.000 1.137 146 A CA -1.882 50.157 52.037 0.004 0.000 0.807 146 A CB 0.796 19.798 19.000 0.004 0.000 1.250 146 A HN 0.416 nan 8.150 nan 0.000 0.468 147 P HA 0.233 nan 4.420 nan 0.000 0.263 147 P C 1.046 178.284 177.300 -0.103 0.000 1.175 147 P CA 2.125 65.190 63.100 -0.059 0.000 0.761 147 P CB 0.528 32.169 31.700 -0.099 0.000 0.794 148 G N 1.394 110.154 108.800 -0.067 0.000 2.241 148 G HA2 -0.236 3.724 3.960 0.001 0.000 0.244 148 G HA3 -0.236 3.724 3.960 0.001 0.000 0.244 148 G C 0.413 175.480 174.900 0.278 0.000 0.998 148 G CA 0.128 45.230 45.100 0.004 0.000 0.621 148 G HN 0.625 nan 8.290 nan 0.000 0.519 149 T N 1.278 115.921 114.554 0.149 0.000 2.928 149 T HA 0.415 4.765 4.350 0.001 0.000 0.305 149 T C 0.212 174.968 174.700 0.093 0.000 1.035 149 T CA 0.790 62.963 62.100 0.122 0.000 1.145 149 T CB 1.489 70.401 68.868 0.074 0.000 0.963 149 T HN 0.487 nan 8.240 nan 0.000 0.545 150 E N 2.456 122.680 120.200 0.040 0.000 2.179 150 E HA 0.339 4.689 4.350 0.001 0.000 0.275 150 E C -1.042 175.504 176.600 -0.090 0.000 0.945 150 E CA -0.864 55.507 56.400 -0.048 0.000 0.792 150 E CB 0.677 30.339 29.700 -0.063 0.000 1.125 150 E HN 0.300 nan 8.360 nan 0.000 0.397 151 L N 5.532 126.647 121.223 -0.180 0.000 2.283 151 L HA 0.142 4.482 4.340 0.001 0.000 0.287 151 L C 1.022 177.793 176.870 -0.165 0.000 1.073 151 L CA 0.126 54.870 54.840 -0.160 0.000 0.822 151 L CB 0.761 42.696 42.059 -0.206 0.000 1.186 151 L HN 0.534 nan 8.230 nan 0.000 0.436 152 K N 2.553 122.890 120.400 -0.104 0.000 2.202 152 K HA 0.450 4.770 4.320 0.001 0.000 0.201 152 K C 0.287 176.842 176.600 -0.076 0.000 1.051 152 K CA 0.574 56.806 56.287 -0.092 0.000 0.977 152 K CB 0.395 32.855 32.500 -0.067 0.000 0.792 152 K HN 0.567 nan 8.250 nan 0.000 0.469 153 A N 0.191 122.974 122.820 -0.062 0.000 2.612 153 A HA 0.590 4.911 4.320 0.001 0.000 0.293 153 A C -1.454 176.107 177.584 -0.039 0.000 1.075 153 A CA -0.631 51.378 52.037 -0.046 0.000 0.680 153 A CB 1.745 20.723 19.000 -0.036 0.000 1.279 153 A HN -0.141 nan 8.150 nan 0.000 0.411 154 V N 2.119 122.016 119.914 -0.028 0.000 2.407 154 V HA 0.423 4.543 4.120 0.001 0.000 0.291 154 V C -0.528 175.557 176.094 -0.015 0.000 1.018 154 V CA -0.246 62.040 62.300 -0.023 0.000 0.842 154 V CB 1.185 33.000 31.823 -0.014 0.000 0.996 154 V HN 0.982 nan 8.190 nan 0.000 0.426 155 D N 4.428 124.817 120.400 -0.018 0.000 2.708 155 D HA -0.202 4.439 4.640 0.001 0.000 0.236 155 D C 1.397 177.692 176.300 -0.009 0.000 1.146 155 D CA 1.743 55.736 54.000 -0.012 0.000 0.662 155 D CB -0.920 39.878 40.800 -0.004 0.000 1.059 155 D HN 1.411 nan 8.370 nan 0.000 0.428 156 G N -0.744 108.048 108.800 -0.014 0.000 2.168 156 G HA2 -0.346 3.615 3.960 0.001 0.000 0.263 156 G HA3 -0.346 3.615 3.960 0.001 0.000 0.263 156 G C 0.451 175.344 174.900 -0.012 0.000 0.977 156 G CA 0.389 45.481 45.100 -0.014 0.000 0.659 156 G HN 0.561 nan 8.290 nan 0.000 0.533 157 I N 1.671 122.235 120.570 -0.010 0.000 2.304 157 I HA 0.230 4.400 4.170 0.001 0.000 0.291 157 I C 0.702 176.809 176.117 -0.017 0.000 1.018 157 I CA -0.651 60.644 61.300 -0.009 0.000 1.260 157 I CB 0.851 38.851 38.000 0.000 0.000 1.390 157 I HN 0.144 nan 8.210 nan 0.000 0.475 158 E N 4.566 124.753 120.200 -0.021 0.000 2.502 158 E HA 0.003 4.353 4.350 0.001 0.000 0.261 158 E C -0.069 176.510 176.600 -0.036 0.000 0.974 158 E CA 0.370 56.751 56.400 -0.032 0.000 0.936 158 E CB 0.300 29.982 29.700 -0.030 0.000 0.926 158 E HN 0.602 nan 8.360 nan 0.000 0.459 159 T N 0.509 115.029 114.554 -0.057 0.000 3.141 159 T HA 0.264 4.614 4.350 0.001 0.000 0.377 159 T C -2.155 172.477 174.700 -0.112 0.000 1.258 159 T CA -1.673 60.386 62.100 -0.069 0.000 1.263 159 T CB 1.362 70.188 68.868 -0.070 0.000 1.066 159 T HN 0.217 nan 8.240 nan 0.000 0.546 160 P HA 0.157 nan 4.420 nan 0.000 0.245 160 P C -0.364 176.851 177.300 -0.142 0.000 1.206 160 P CA 0.479 63.515 63.100 -0.106 0.000 0.781 160 P CB 0.107 31.768 31.700 -0.064 0.000 0.994 161 D N -3.484 116.831 120.400 -0.142 0.000 2.596 161 D HA 0.126 4.766 4.640 0.001 0.000 0.262 161 D C 0.375 176.595 176.300 -0.133 0.000 1.210 161 D CA -0.904 53.001 54.000 -0.158 0.000 0.873 161 D CB -0.193 40.586 40.800 -0.037 0.000 1.408 161 D HN -0.227 nan 8.370 nan 0.000 0.441 162 W N 0.021 121.330 121.300 0.014 0.000 2.363 162 W HA -0.063 4.597 4.660 0.000 0.000 0.296 162 W C 1.404 177.935 176.519 0.020 0.000 1.212 162 W CA 0.794 58.148 57.345 0.016 0.000 1.260 162 W CB -0.086 29.385 29.460 0.018 0.000 1.131 162 W HN 0.413 nan 8.180 nan 0.000 0.530 163 D N -0.042 120.504 120.400 0.243 0.000 2.144 163 D HA -0.163 4.478 4.640 0.001 0.000 0.199 163 D C 2.193 178.564 176.300 0.120 0.000 0.984 163 D CA 1.748 55.844 54.000 0.161 0.000 0.834 163 D CB -0.740 40.128 40.800 0.114 0.000 0.955 163 D HN 0.125 nan 8.370 nan 0.000 0.465 164 A N 0.611 123.480 122.820 0.081 0.000 1.877 164 A HA -0.147 4.173 4.320 0.001 0.000 0.216 164 A C 2.560 180.181 177.584 0.061 0.000 1.186 164 A CA 1.337 53.403 52.037 0.048 0.000 0.620 164 A CB -0.782 18.221 19.000 0.006 0.000 0.822 164 A HN 0.144 nan 8.150 nan 0.000 0.443 165 V N 0.213 120.173 119.914 0.077 0.000 2.287 165 V HA -0.318 3.803 4.120 0.001 0.000 0.248 165 V C 2.640 178.817 176.094 0.138 0.000 1.053 165 V CA 2.370 64.734 62.300 0.106 0.000 1.027 165 V CB -0.910 31.026 31.823 0.189 0.000 0.646 165 V HN 0.533 nan 8.190 nan 0.000 0.447 166 R N -0.658 119.948 120.500 0.176 0.000 2.081 166 R HA -0.152 4.189 4.340 0.001 0.000 0.235 166 R C 2.240 178.624 176.300 0.140 0.000 1.131 166 R CA 1.437 57.631 56.100 0.157 0.000 0.960 166 R CB -0.569 29.826 30.300 0.159 0.000 0.856 166 R HN 0.353 nan 8.270 nan 0.000 0.436 167 L N 1.153 122.446 121.223 0.117 0.000 2.017 167 L HA -0.115 4.225 4.340 0.001 0.000 0.208 167 L C 0.956 177.885 176.870 0.098 0.000 1.073 167 L CA 1.739 56.640 54.840 0.102 0.000 0.745 167 L CB -0.467 41.638 42.059 0.077 0.000 0.894 167 L HN 0.071 nan 8.230 nan 0.000 0.432 171 D N 1.020 121.524 120.400 0.175 0.000 2.310 171 D HA -0.111 4.529 4.640 0.001 0.000 0.212 171 D C 1.661 178.049 176.300 0.146 0.000 0.965 171 D CA 1.076 55.153 54.000 0.129 0.000 0.879 171 D CB 0.312 41.168 40.800 0.093 0.000 0.921 171 D HN 0.288 nan 8.370 nan 0.000 0.510 172 K N -0.002 120.527 120.400 0.215 0.000 2.358 172 K HA 0.171 4.491 4.320 0.001 0.000 0.197 172 K C 0.201 176.991 176.600 0.316 0.000 1.025 172 K CA -0.199 56.225 56.287 0.229 0.000 1.104 172 K CB 0.360 32.979 32.500 0.199 0.000 0.855 172 K HN 0.303 nan 8.250 nan 0.000 0.531 173 I N 0.998 121.743 120.570 0.291 0.000 2.683 173 I HA -0.016 4.154 4.170 0.001 0.000 0.286 173 I C 1.389 177.591 176.117 0.143 0.000 1.175 173 I CA 0.839 62.267 61.300 0.213 0.000 1.429 173 I CB 0.148 38.198 38.000 0.083 0.000 1.371 173 I HN 0.428 nan 8.210 nan 0.000 0.569 174 G N 3.578 112.462 108.800 0.140 0.000 2.217 174 G HA2 -0.223 3.738 3.960 0.001 0.000 0.246 174 G HA3 -0.223 3.738 3.960 0.001 0.000 0.246 174 G C -0.004 174.951 174.900 0.091 0.000 0.990 174 G CA -0.341 44.812 45.100 0.089 0.000 0.627 174 G HN 0.590 nan 8.290 nan 0.000 0.522 175 D N 0.507 120.983 120.400 0.127 0.000 2.339 175 D HA 0.503 5.143 4.640 0.001 0.000 0.245 175 D C 1.485 177.828 176.300 0.071 0.000 1.115 175 D CA -0.203 53.851 54.000 0.089 0.000 0.917 175 D CB 0.835 41.690 40.800 0.091 0.000 1.192 175 D HN 0.275 nan 8.370 nan 0.000 0.428 176 E N -0.133 120.085 120.200 0.030 0.000 2.107 176 E HA 0.046 4.396 4.350 0.001 0.000 0.191 176 E C 0.103 176.697 176.600 -0.010 0.000 0.982 176 E CA 0.739 57.139 56.400 -0.000 0.000 0.809 176 E CB 0.208 29.903 29.700 -0.009 0.000 0.756 176 E HN 0.122 nan 8.360 nan 0.000 0.459 177 S N -1.881 113.814 115.700 -0.008 0.000 2.588 177 S HA 0.560 5.031 4.470 0.001 0.000 0.269 177 S C -0.963 173.616 174.600 -0.036 0.000 1.157 177 S CA -0.755 57.424 58.200 -0.035 0.000 0.824 177 S CB 2.029 65.210 63.200 -0.032 0.000 1.126 177 S HN 0.035 nan 8.310 nan 0.000 0.464 178 T N 0.786 115.298 114.554 -0.069 0.000 2.883 178 T HA 0.720 5.070 4.350 0.001 0.000 0.296 178 T C -1.430 173.232 174.700 -0.063 0.000 1.117 178 T CA -0.223 61.841 62.100 -0.059 0.000 1.006 178 T CB 1.672 70.494 68.868 -0.078 0.000 1.191 178 T HN 0.497 nan 8.240 nan 0.000 0.508 179 T N 3.746 118.272 114.554 -0.047 0.000 2.807 179 T HA 0.625 4.976 4.350 0.001 0.000 0.279 179 T C -0.748 173.926 174.700 -0.044 0.000 0.993 179 T CA -0.597 61.477 62.100 -0.043 0.000 0.970 179 T CB 0.515 69.365 68.868 -0.029 0.000 0.950 179 T HN 0.386 nan 8.240 nan 0.000 0.441 180 I N 2.973 123.515 120.570 -0.047 0.000 2.404 180 I HA 0.332 4.502 4.170 0.001 0.000 0.293 180 I C 0.605 176.701 176.117 -0.036 0.000 0.992 180 I CA -0.845 60.429 61.300 -0.043 0.000 1.149 180 I CB 1.409 39.381 38.000 -0.047 0.000 1.315 180 I HN 0.534 nan 8.210 nan 0.000 0.446 181 T N 5.943 120.475 114.554 -0.036 0.000 2.749 181 T HA 0.499 4.850 4.350 0.001 0.000 0.295 181 T C 0.204 174.882 174.700 -0.037 0.000 0.936 181 T CA -0.450 61.630 62.100 -0.033 0.000 1.060 181 T CB 1.038 69.886 68.868 -0.033 0.000 0.904 181 T HN 0.502 nan 8.240 nan 0.000 0.500 182 V N 0.439 120.336 119.914 -0.029 0.000 2.864 182 V HA 0.990 5.110 4.120 0.001 0.000 0.314 182 V C -0.420 175.662 176.094 -0.020 0.000 1.073 182 V CA -1.513 60.772 62.300 -0.026 0.000 0.956 182 V CB 1.653 33.468 31.823 -0.013 0.000 1.023 182 V HN 0.946 nan 8.190 nan 0.000 0.435 183 A N 4.380 127.189 122.820 -0.019 0.000 2.267 183 A HA 0.891 5.211 4.320 0.001 0.000 0.315 183 A C -2.664 174.931 177.584 0.018 0.000 1.297 183 A CA -1.883 50.146 52.037 -0.012 0.000 0.865 183 A CB 0.542 19.523 19.000 -0.032 0.000 1.165 183 A HN 0.784 nan 8.150 nan 0.000 0.513 184 P HA 0.108 nan 4.420 nan 0.000 0.269 184 P C -0.083 177.286 177.300 0.117 0.000 1.215 184 P CA -0.231 62.916 63.100 0.077 0.000 0.780 184 P CB 0.269 32.005 31.700 0.059 0.000 0.898 185 F N 2.341 122.288 119.950 -0.005 0.000 2.548 185 F HA 0.128 4.656 4.527 0.000 0.000 0.403 185 F C 1.648 177.445 175.800 -0.006 0.000 1.004 185 F CA 2.044 60.042 58.000 -0.003 0.000 1.177 185 F CB -0.826 38.176 39.000 0.003 0.000 0.974 185 F HN 0.677 nan 8.300 nan 0.000 0.541 186 G N 3.455 111.998 108.800 -0.429 0.000 2.196 186 G HA2 -0.304 3.656 3.960 0.001 0.000 0.268 186 G HA3 -0.304 3.656 3.960 0.001 0.000 0.268 186 G C 0.405 175.208 174.900 -0.162 0.000 0.975 186 G CA 0.430 45.297 45.100 -0.388 0.000 0.648 186 G HN 0.948 nan 8.290 nan 0.000 0.538 187 S N -0.407 115.240 115.700 -0.088 0.000 2.585 187 S HA 0.506 4.977 4.470 0.001 0.000 0.277 187 S C 1.102 175.673 174.600 -0.048 0.000 1.241 187 S CA 0.025 58.198 58.200 -0.045 0.000 1.041 187 S CB 0.886 64.081 63.200 -0.009 0.000 0.987 187 S HN 0.180 nan 8.310 nan 0.000 0.512 188 D N 2.050 122.426 120.400 -0.039 0.000 2.323 188 D HA 0.013 4.653 4.640 0.001 0.000 0.209 188 D C 0.389 176.673 176.300 -0.026 0.000 0.973 188 D CA 0.619 54.598 54.000 -0.034 0.000 0.874 188 D CB 0.155 40.937 40.800 -0.031 0.000 0.930 188 D HN 0.597 nan 8.370 nan 0.000 0.521 189 Q N 0.886 120.674 119.800 -0.019 0.000 2.392 189 Q HA 0.159 4.499 4.340 0.001 0.000 0.262 189 Q C -0.024 175.967 176.000 -0.015 0.000 1.003 189 Q CA 0.265 56.059 55.803 -0.014 0.000 0.888 189 Q CB 0.876 29.609 28.738 -0.008 0.000 1.260 189 Q HN -0.156 nan 8.270 nan 0.000 0.435 190 R N 2.521 123.011 120.500 -0.015 0.000 2.513 190 R HA 0.437 4.777 4.340 0.001 0.000 0.301 190 R C -0.778 175.513 176.300 -0.014 0.000 0.968 190 R CA -0.538 55.551 56.100 -0.017 0.000 0.872 190 R CB 1.745 32.032 30.300 -0.021 0.000 1.177 190 R HN 0.604 nan 8.270 nan 0.000 0.444 191 R N 1.701 122.193 120.500 -0.014 0.000 2.621 191 R HA 0.317 4.658 4.340 0.001 0.000 0.292 191 R C -1.268 175.022 176.300 -0.016 0.000 0.969 191 R CA -0.621 55.471 56.100 -0.013 0.000 0.887 191 R CB 1.548 31.843 30.300 -0.008 0.000 1.180 191 R HN 0.370 nan 8.270 nan 0.000 0.450 192 D N 2.466 122.856 120.400 -0.017 0.000 2.256 192 D HA 0.294 4.934 4.640 0.001 0.000 0.250 192 D C -0.729 175.558 176.300 -0.021 0.000 1.093 192 D CA -0.092 53.895 54.000 -0.020 0.000 0.882 192 D CB 1.960 42.748 40.800 -0.019 0.000 1.185 192 D HN 0.170 nan 8.370 nan 0.000 0.437 193 V N 2.760 122.659 119.914 -0.026 0.000 2.540 193 V HA 0.255 4.376 4.120 0.001 0.000 0.302 193 V C 0.191 176.262 176.094 -0.038 0.000 1.035 193 V CA -1.009 61.274 62.300 -0.028 0.000 0.873 193 V CB 2.009 33.815 31.823 -0.028 0.000 0.992 193 V HN 0.333 nan 8.190 nan 0.000 0.428 194 K N 5.149 125.527 120.400 -0.037 0.000 2.258 194 K HA 0.528 4.848 4.320 0.001 0.000 0.284 194 K C -1.064 175.500 176.600 -0.059 0.000 1.051 194 K CA -0.468 55.792 56.287 -0.044 0.000 0.923 194 K CB 0.673 33.154 32.500 -0.032 0.000 1.046 194 K HN 0.615 nan 8.250 nan 0.000 0.474 195 L N 3.619 124.790 121.223 -0.086 0.000 2.275 195 L HA 0.190 4.530 4.340 0.001 0.000 0.288 195 L C -0.058 176.743 176.870 -0.115 0.000 1.046 195 L CA -0.839 53.928 54.840 -0.122 0.000 0.805 195 L CB 1.247 43.189 42.059 -0.195 0.000 1.193 195 L HN 0.677 nan 8.230 nan 0.000 0.426 196 D N 3.987 124.331 120.400 -0.093 0.000 2.339 196 D HA 0.228 4.869 4.640 0.001 0.000 0.241 196 D C 0.400 176.654 176.300 -0.076 0.000 1.183 196 D CA -0.044 53.920 54.000 -0.061 0.000 0.859 196 D CB 1.047 41.838 40.800 -0.015 0.000 1.067 196 D HN 0.394 nan 8.370 nan 0.000 0.484 197 L N 3.592 124.775 121.223 -0.067 0.000 2.728 197 L HA 0.268 4.609 4.340 0.001 0.000 0.238 197 L C 2.100 179.008 176.870 0.063 0.000 1.143 197 L CA -0.275 54.563 54.840 -0.004 0.000 0.937 197 L CB 0.151 42.216 42.059 0.011 0.000 1.225 197 L HN 0.241 nan 8.230 nan 0.000 0.507 198 R N -0.196 120.259 120.500 -0.075 0.000 2.159 198 R HA -0.077 4.263 4.340 0.001 0.000 0.237 198 R C 0.644 176.675 176.300 -0.448 0.000 1.131 198 R CA 0.954 56.881 56.100 -0.289 0.000 0.982 198 R CB -0.048 29.977 30.300 -0.458 0.000 0.868 198 R HN 0.453 nan 8.270 nan 0.000 0.453 199 H N -2.184 116.966 119.070 0.132 0.000 2.505 199 H HA 0.026 4.583 4.556 0.000 0.000 0.260 199 H C -0.832 174.629 175.328 0.221 0.000 1.168 199 H CA -0.749 55.382 56.048 0.138 0.000 0.945 199 H CB -0.260 29.556 29.762 0.090 0.000 1.800 199 H HN 0.128 nan 8.280 nan 0.000 0.586 200 W N 2.891 124.240 121.300 0.081 0.000 2.419 200 W HA 0.445 5.105 4.660 0.000 0.000 0.312 200 W C -0.389 176.200 176.519 0.116 0.000 1.323 200 W CA -1.281 56.113 57.345 0.082 0.000 1.293 200 W CB 0.205 29.696 29.460 0.051 0.000 1.324 200 W HN 0.200 nan 8.180 nan 0.000 0.512 201 A N 8.191 131.152 122.820 0.234 0.000 2.269 201 A HA 0.558 4.878 4.320 0.001 0.000 0.302 201 A C -1.680 175.863 177.584 -0.068 0.000 1.266 201 A CA -0.395 51.669 52.037 0.045 0.000 0.894 201 A CB -0.143 18.912 19.000 0.090 0.000 1.147 201 A HN 0.720 nan 8.150 nan 0.000 0.537 202 F N 1.923 121.591 119.950 -0.469 0.000 2.689 202 F HA 0.370 4.897 4.527 0.000 0.000 0.332 202 F C -0.406 175.176 175.800 -0.364 0.000 1.209 202 F CA -0.387 57.275 58.000 -0.564 0.000 1.028 202 F CB 1.298 39.498 39.000 -1.333 0.000 1.291 202 F HN 0.595 nan 8.300 nan 0.000 0.500 203 E N 8.264 128.165 120.200 -0.499 0.000 1.993 203 E HA 0.254 4.604 4.350 0.001 0.000 0.271 203 E C -1.851 174.253 176.600 -0.827 0.000 1.008 203 E CA -2.185 53.890 56.400 -0.542 0.000 0.814 203 E CB 1.110 30.659 29.700 -0.253 0.000 1.098 203 E HN 0.361 nan 8.360 nan 0.000 0.407 204 P HA -0.166 nan 4.420 nan 0.000 0.219 204 P C 0.707 177.794 177.300 -0.354 0.000 1.146 204 P CA 0.987 63.519 63.100 -0.947 0.000 0.808 204 P CB 0.345 31.666 31.700 -0.632 0.000 0.779 205 D N -0.745 119.493 120.400 -0.271 0.000 2.224 205 D HA -0.113 4.528 4.640 0.001 0.000 0.205 205 D C 1.533 177.774 176.300 -0.098 0.000 0.965 205 D CA 1.025 54.941 54.000 -0.141 0.000 0.852 205 D CB 0.038 40.768 40.800 -0.117 0.000 0.947 205 D HN -0.079 nan 8.370 nan 0.000 0.494 206 K N -0.180 120.149 120.400 -0.117 0.000 2.380 206 K HA 0.266 4.586 4.320 0.001 0.000 0.198 206 K C -0.009 176.584 176.600 -0.011 0.000 1.070 206 K CA 0.150 56.402 56.287 -0.058 0.000 1.040 206 K CB 1.246 33.708 32.500 -0.062 0.000 0.903 206 K HN 0.252 nan 8.250 nan 0.000 0.549 207 E N 0.919 121.128 120.200 0.015 0.000 2.312 207 E HA 0.139 4.489 4.350 0.001 0.000 0.267 207 E C -1.376 175.375 176.600 0.252 0.000 0.894 207 E CA -0.734 55.749 56.400 0.138 0.000 0.773 207 E CB 1.889 31.733 29.700 0.239 0.000 1.241 207 E HN -0.124 nan 8.360 nan 0.000 0.432 208 D N 2.559 123.080 120.400 0.201 0.000 2.295 208 D HA 0.111 4.751 4.640 0.001 0.000 0.248 208 D C -1.614 174.794 176.300 0.181 0.000 1.154 208 D CA -2.359 51.745 54.000 0.175 0.000 0.857 208 D CB 1.332 42.167 40.800 0.058 0.000 1.117 208 D HN 0.072 nan 8.370 nan 0.000 0.468 209 P HA -0.129 nan 4.420 nan 0.000 0.220 209 P C 1.542 178.811 177.300 -0.052 0.000 1.148 209 P CA 0.377 63.348 63.100 -0.215 0.000 0.803 209 P CB 0.502 32.061 31.700 -0.235 0.000 0.782 210 V N 0.722 120.627 119.914 -0.015 0.000 2.307 210 V HA -0.206 3.915 4.120 0.001 0.000 0.245 210 V C 2.697 178.749 176.094 -0.069 0.000 1.045 210 V CA 2.405 64.671 62.300 -0.056 0.000 1.024 210 V CB -1.542 30.187 31.823 -0.156 0.000 0.651 210 V HN 0.166 nan 8.190 nan 0.000 0.449 211 S N 0.995 116.663 115.700 -0.054 0.000 2.370 211 S HA -0.227 4.243 4.470 0.001 0.000 0.226 211 S C 2.211 176.835 174.600 0.040 0.000 1.033 211 S CA 1.798 59.985 58.200 -0.022 0.000 1.011 211 S CB -0.497 62.703 63.200 0.000 0.000 0.852 211 S HN 0.824 nan 8.310 nan 0.000 0.457 212 S N 1.991 117.752 115.700 0.102 0.000 2.399 212 S HA 0.044 4.514 4.470 0.001 0.000 0.231 212 S C 1.700 176.434 174.600 0.222 0.000 1.022 212 S CA 0.706 59.040 58.200 0.223 0.000 0.983 212 S CB -0.685 62.728 63.200 0.355 0.000 0.803 212 S HN 0.454 nan 8.310 nan 0.000 0.480 213 L N 0.992 122.251 121.223 0.060 0.000 2.456 213 L HA 0.177 4.517 4.340 0.001 0.000 0.224 213 L C 2.047 178.883 176.870 -0.056 0.000 1.148 213 L CA 0.653 55.427 54.840 -0.111 0.000 0.825 213 L CB -0.817 41.114 42.059 -0.213 0.000 0.937 213 L HN 0.674 nan 8.230 nan 0.000 0.450 214 G N 0.290 109.082 108.800 -0.015 0.000 2.159 214 G HA2 -0.238 3.723 3.960 0.001 0.000 0.227 214 G HA3 -0.238 3.723 3.960 0.001 0.000 0.227 214 G C 0.104 174.986 174.900 -0.030 0.000 0.986 214 G CA -0.405 44.686 45.100 -0.016 0.000 0.651 214 G HN 0.234 nan 8.290 nan 0.000 0.523 215 I N 1.571 122.113 120.570 -0.047 0.000 2.353 215 I HA 0.490 4.660 4.170 0.001 0.000 0.293 215 I C 0.313 176.352 176.117 -0.131 0.000 0.992 215 I CA -0.864 60.398 61.300 -0.063 0.000 1.268 215 I CB 1.075 39.053 38.000 -0.037 0.000 1.387 215 I HN -0.105 nan 8.210 nan 0.000 0.478 216 R N 6.489 126.918 120.500 -0.118 0.000 2.310 216 R HA 0.425 4.765 4.340 0.001 0.000 0.324 216 R C -2.622 173.570 176.300 -0.180 0.000 0.955 216 R CA -2.213 53.790 56.100 -0.161 0.000 0.830 216 R CB 1.164 31.407 30.300 -0.094 0.000 1.154 216 R HN 0.205 nan 8.270 nan 0.000 0.458 217 P HA 0.012 nan 4.420 nan 0.000 0.266 217 P C 0.382 177.669 177.300 -0.022 0.000 1.195 217 P CA -0.050 62.905 63.100 -0.242 0.000 0.768 217 P CB 0.640 31.949 31.700 -0.651 0.000 0.838 218 R N 0.000 120.571 120.500 0.118 0.000 2.786 218 R HA 0.000 4.340 4.340 0.001 0.000 0.208 218 R CA 0.000 56.157 56.100 0.095 0.000 0.921 218 R CB 0.000 30.379 30.300 0.131 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535