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 2gh0_1_C DATA FIRST_RESID 120 DATA SEQUENCE DPGcRLRSQL VPVRALGLGH RSDELVRFRF cSGScRRARS PHDLSLASLL DATA SEQUENCE GAGALRPPPG SRPVSQPCcR PTRYEAVSFM DVNSTWRTVD RLSATAcGcL 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 120 D HA 0.000 nan 4.640 nan 0.000 0.175 120 D C 0.000 176.295 176.300 -0.008 0.000 2.045 120 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 120 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 121 P HA 0.202 nan 4.420 nan 0.000 0.241 121 P C 0.760 178.062 177.300 0.002 0.000 1.191 121 P CA 0.010 63.113 63.100 0.005 0.000 0.771 121 P CB 0.280 31.985 31.700 0.008 0.000 0.929 122 G N 0.593 109.390 108.800 -0.005 0.000 2.527 122 G HA2 0.122 4.082 3.960 -0.000 0.000 0.248 122 G HA3 0.122 4.082 3.960 -0.000 0.000 0.248 122 G C -0.232 174.660 174.900 -0.013 0.000 1.231 122 G CA -0.483 44.613 45.100 -0.007 0.000 0.838 122 G HN 0.348 nan 8.290 nan 0.000 0.570 123 c N 3.040 121.633 118.600 -0.011 0.000 2.419 123 c HA 0.447 5.017 4.570 -0.000 0.000 0.398 123 c C 0.910 174.977 174.090 -0.038 0.000 1.498 123 c CA -0.230 56.088 56.329 -0.017 0.000 1.494 123 c CB -1.986 40.517 42.510 -0.012 0.000 2.485 123 c HN 0.952 nan 8.230 nan 0.000 0.608 124 R N 4.072 124.536 120.500 -0.059 0.000 2.728 124 R HA 0.622 4.962 4.340 -0.000 0.000 0.274 124 R C -1.627 174.588 176.300 -0.142 0.000 1.030 124 R CA -1.163 54.885 56.100 -0.087 0.000 0.876 124 R CB 0.480 30.733 30.300 -0.078 0.000 1.259 124 R HN 0.485 nan 8.270 nan 0.000 0.468 125 L N 1.931 123.059 121.223 -0.159 0.000 2.410 125 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 125 L C -0.585 176.113 176.870 -0.287 0.000 1.144 125 L CA 0.352 55.056 54.840 -0.226 0.000 0.863 125 L CB 0.333 42.287 42.059 -0.176 0.000 1.140 125 L HN 0.524 nan 8.230 nan 0.000 0.463 126 R N 3.335 123.535 120.500 -0.501 0.000 2.854 126 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 126 R C -1.014 174.971 176.300 -0.526 0.000 0.996 126 R CA -0.833 54.925 56.100 -0.569 0.000 0.961 126 R CB 1.688 31.419 30.300 -0.947 0.000 1.182 126 R HN 0.606 nan 8.270 nan 0.000 0.479 127 S N 0.492 116.049 115.700 -0.238 0.000 2.547 127 S HA 0.385 4.854 4.470 -0.000 0.000 0.281 127 S C -1.354 173.306 174.600 0.101 0.000 1.118 127 S CA -0.565 57.608 58.200 -0.045 0.000 0.947 127 S CB 1.534 64.714 63.200 -0.033 0.000 1.053 127 S HN 0.547 nan 8.310 nan 0.000 0.482 128 Q N 3.022 122.962 119.800 0.233 0.000 2.345 128 Q HA 0.532 4.871 4.340 -0.000 0.000 0.275 128 Q C -1.886 174.235 176.000 0.203 0.000 1.063 128 Q CA -0.821 55.119 55.803 0.229 0.000 0.819 128 Q CB 1.684 30.599 28.738 0.296 0.000 1.356 128 Q HN 0.652 nan 8.270 nan 0.000 0.418 129 L N 4.592 125.894 121.223 0.133 0.000 2.313 129 L HA 0.503 4.842 4.340 -0.000 0.000 0.282 129 L C -0.964 175.954 176.870 0.080 0.000 1.092 129 L CA 0.012 54.914 54.840 0.104 0.000 0.831 129 L CB 1.095 43.196 42.059 0.070 0.000 1.159 129 L HN 0.475 nan 8.230 nan 0.000 0.442 130 V N 3.278 123.232 119.914 0.067 0.000 2.962 130 V HA 0.760 4.880 4.120 -0.000 0.000 0.313 130 V C -2.683 173.391 176.094 -0.032 0.000 1.099 130 V CA -2.468 59.835 62.300 0.005 0.000 0.971 130 V CB 1.665 33.466 31.823 -0.036 0.000 1.028 130 V HN 0.616 nan 8.190 nan 0.000 0.430 131 P HA 0.236 nan 4.420 nan 0.000 0.271 131 P C 1.054 178.271 177.300 -0.139 0.000 1.220 131 P CA 0.048 63.094 63.100 -0.089 0.000 0.768 131 P CB 1.159 32.808 31.700 -0.085 0.000 0.848 132 V N 4.314 124.113 119.914 -0.192 0.000 2.453 132 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 132 V C 2.245 178.183 176.094 -0.259 0.000 1.068 132 V CA 1.824 63.933 62.300 -0.318 0.000 1.070 132 V CB -0.951 30.497 31.823 -0.625 0.000 0.664 132 V HN 0.600 nan 8.190 nan 0.000 0.461 133 R N -0.164 120.221 120.500 -0.193 0.000 2.249 133 R HA -0.070 4.269 4.340 -0.000 0.000 0.230 133 R C 1.966 178.191 176.300 -0.125 0.000 1.121 133 R CA 1.191 57.207 56.100 -0.140 0.000 0.997 133 R CB -0.289 29.948 30.300 -0.104 0.000 0.867 133 R HN 0.557 nan 8.270 nan 0.000 0.465 134 A N -0.101 122.633 122.820 -0.142 0.000 2.308 134 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 134 A C 1.596 179.075 177.584 -0.175 0.000 1.216 134 A CA -0.050 51.902 52.037 -0.141 0.000 0.864 134 A CB 0.182 19.099 19.000 -0.139 0.000 0.902 134 A HN 0.156 nan 8.150 nan 0.000 0.499 135 L N -0.803 120.308 121.223 -0.187 0.000 2.554 135 L HA 0.142 4.482 4.340 -0.000 0.000 0.226 135 L C 1.598 178.393 176.870 -0.125 0.000 1.137 135 L CA 0.614 55.334 54.840 -0.201 0.000 0.863 135 L CB -0.218 41.736 42.059 -0.176 0.000 0.985 135 L HN 0.533 nan 8.230 nan 0.000 0.451 136 G N 0.601 109.341 108.800 -0.101 0.000 2.273 136 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.280 136 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.280 136 G C 0.623 175.498 174.900 -0.043 0.000 1.047 136 G CA 0.270 45.330 45.100 -0.068 0.000 0.869 136 G HN 0.373 nan 8.290 nan 0.000 0.502 137 L N -0.756 120.447 121.223 -0.033 0.000 2.529 137 L HA 0.322 4.662 4.340 -0.000 0.000 0.223 137 L C 2.578 179.426 176.870 -0.036 0.000 1.113 137 L CA 0.803 55.645 54.840 0.004 0.000 0.861 137 L CB -0.132 41.981 42.059 0.089 0.000 1.012 137 L HN 0.897 nan 8.230 nan 0.000 0.461 138 G N -0.587 108.188 108.800 -0.042 0.000 2.480 138 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 138 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 138 G C 0.418 175.286 174.900 -0.053 0.000 1.073 138 G CA 0.240 45.300 45.100 -0.066 0.000 0.643 138 G HN 0.401 nan 8.290 nan 0.000 0.525 139 H N 1.502 120.622 119.070 0.082 0.000 2.848 139 H HA 0.396 4.952 4.556 -0.000 0.000 0.341 139 H C 1.034 176.395 175.328 0.055 0.000 1.060 139 H CA 0.218 56.345 56.048 0.132 0.000 1.444 139 H CB 0.431 30.395 29.762 0.337 0.000 1.446 139 H HN 0.396 nan 8.280 nan 0.000 0.583 140 R N 1.556 122.163 120.500 0.178 0.000 2.312 140 R HA 0.402 4.742 4.340 -0.000 0.000 0.311 140 R C -0.146 176.179 176.300 0.042 0.000 1.004 140 R CA -0.418 55.715 56.100 0.055 0.000 0.902 140 R CB 1.412 31.735 30.300 0.038 0.000 1.073 140 R HN 0.491 nan 8.270 nan 0.000 0.457 141 S N 0.441 116.101 115.700 -0.067 0.000 2.556 141 S HA 0.216 4.685 4.470 -0.000 0.000 0.271 141 S C -0.645 173.891 174.600 -0.107 0.000 1.135 141 S CA -0.787 57.358 58.200 -0.092 0.000 0.858 141 S CB 1.485 64.529 63.200 -0.260 0.000 1.114 141 S HN 0.574 nan 8.310 nan 0.000 0.468 142 D N 1.666 122.021 120.400 -0.076 0.000 2.349 142 D HA 0.184 4.823 4.640 -0.000 0.000 0.214 142 D C 0.136 176.393 176.300 -0.072 0.000 1.063 142 D CA 0.284 54.243 54.000 -0.068 0.000 0.847 142 D CB 0.396 41.167 40.800 -0.048 0.000 0.933 142 D HN 0.602 nan 8.370 nan 0.000 0.513 143 E N 0.378 120.526 120.200 -0.087 0.000 2.371 143 E HA 0.362 4.711 4.350 -0.000 0.000 0.257 143 E C -0.002 176.555 176.600 -0.072 0.000 1.134 143 E CA -0.283 56.079 56.400 -0.063 0.000 0.919 143 E CB 1.402 31.084 29.700 -0.029 0.000 1.025 143 E HN 0.017 nan 8.360 nan 0.000 0.438 144 L N 1.115 122.323 121.223 -0.025 0.000 2.331 144 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 144 L C -0.334 176.557 176.870 0.034 0.000 1.022 144 L CA -0.996 53.839 54.840 -0.009 0.000 0.812 144 L CB 1.413 43.477 42.059 0.008 0.000 1.257 144 L HN 0.304 nan 8.230 nan 0.000 0.435 145 V N -0.839 119.109 119.914 0.056 0.000 2.914 145 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 145 V C -0.334 175.850 176.094 0.149 0.000 1.084 145 V CA -1.119 61.254 62.300 0.122 0.000 0.963 145 V CB 1.830 33.755 31.823 0.170 0.000 1.025 145 V HN 0.672 nan 8.190 nan 0.000 0.432 146 R N 1.892 122.487 120.500 0.159 0.000 2.316 146 R HA 0.438 4.777 4.340 -0.000 0.000 0.314 146 R C -1.328 175.122 176.300 0.250 0.000 1.069 146 R CA -0.043 56.159 56.100 0.170 0.000 0.959 146 R CB 0.778 31.147 30.300 0.115 0.000 0.987 146 R HN 0.766 nan 8.270 nan 0.000 0.446 147 F N 3.147 123.170 119.950 0.121 0.000 2.482 147 F HA 0.416 4.942 4.527 -0.001 0.000 0.331 147 F C -0.290 175.643 175.800 0.222 0.000 1.115 147 F CA -0.780 57.315 58.000 0.159 0.000 0.955 147 F CB 1.129 40.217 39.000 0.146 0.000 1.136 147 F HN 0.283 nan 8.300 nan 0.000 0.452 148 R N 6.156 126.455 120.500 -0.335 0.000 2.637 148 R HA 0.682 5.021 4.340 -0.000 0.000 0.291 148 R C -1.544 174.577 176.300 -0.299 0.000 0.963 148 R CA -0.784 55.176 56.100 -0.233 0.000 0.901 148 R CB 2.080 32.257 30.300 -0.206 0.000 1.160 148 R HN 0.702 nan 8.270 nan 0.000 0.457 149 F N -1.761 118.059 119.950 -0.217 0.000 2.711 149 F HA 0.636 5.163 4.527 -0.001 0.000 0.313 149 F C -1.280 174.480 175.800 -0.066 0.000 1.141 149 F CA -1.267 56.657 58.000 -0.127 0.000 0.941 149 F CB 0.974 40.002 39.000 0.046 0.000 1.349 149 F HN 0.291 nan 8.300 nan 0.000 0.464 150 c N 1.889 120.532 118.600 0.072 0.000 2.382 150 c HA 0.906 5.476 4.570 -0.000 0.000 0.327 150 c C -0.358 173.798 174.090 0.110 0.000 1.250 150 c CA -0.233 56.083 56.329 -0.022 0.000 1.707 150 c CB 0.654 43.154 42.510 -0.017 0.000 2.272 150 c HN 0.978 nan 8.230 nan 0.000 0.506 151 S N 1.757 117.476 115.700 0.032 0.000 2.552 151 S HA 0.923 5.393 4.470 -0.000 0.000 0.272 151 S C -0.768 173.854 174.600 0.037 0.000 1.150 151 S CA 0.206 58.463 58.200 0.095 0.000 0.849 151 S CB 1.426 64.758 63.200 0.220 0.000 1.113 151 S HN 2.383 nan 8.310 nan 0.000 0.458 152 G N 0.646 109.473 108.800 0.045 0.000 2.347 152 G HA2 0.363 4.323 3.960 -0.000 0.000 0.477 152 G HA3 0.363 4.323 3.960 -0.000 0.000 0.477 152 G C -0.586 174.327 174.900 0.021 0.000 1.349 152 G CA -0.283 44.832 45.100 0.026 0.000 1.000 152 G HN 1.644 nan 8.290 nan 0.000 0.605 153 S N -1.678 114.031 115.700 0.015 0.000 2.564 153 S HA 0.421 4.890 4.470 -0.000 0.000 0.278 153 S C 0.755 175.360 174.600 0.008 0.000 1.333 153 S CA 0.325 58.532 58.200 0.012 0.000 1.048 153 S CB 0.250 63.456 63.200 0.009 0.000 0.900 153 S HN 1.247 nan 8.310 nan 0.000 0.505 154 c N 5.723 124.329 118.600 0.010 0.000 2.741 154 c HA 0.405 4.975 4.570 -0.000 0.000 0.267 154 c C 1.814 175.910 174.090 0.009 0.000 1.549 154 c CA -0.717 55.617 56.329 0.009 0.000 1.772 154 c CB -1.400 41.118 42.510 0.012 0.000 2.962 154 c HN 0.903 nan 8.230 nan 0.000 0.514 155 R N 0.994 121.498 120.500 0.007 0.000 2.189 155 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 155 R C 1.936 178.239 176.300 0.005 0.000 1.074 155 R CA 0.635 56.739 56.100 0.006 0.000 0.991 155 R CB -0.015 30.287 30.300 0.004 0.000 0.883 155 R HN 0.539 nan 8.270 nan 0.000 0.457 156 R N 0.625 121.127 120.500 0.004 0.000 2.096 156 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 156 R C 1.662 177.965 176.300 0.005 0.000 1.127 156 R CA 1.428 57.530 56.100 0.003 0.000 0.968 156 R CB -0.401 29.899 30.300 0.000 0.000 0.861 156 R HN 0.125 nan 8.270 nan 0.000 0.440 157 A N 1.533 124.357 122.820 0.007 0.000 2.337 157 A HA 0.119 4.439 4.320 -0.000 0.000 0.227 157 A C 0.300 177.893 177.584 0.016 0.000 1.259 157 A CA -0.343 51.700 52.037 0.010 0.000 0.870 157 A CB -0.105 18.900 19.000 0.009 0.000 0.927 157 A HN 0.090 nan 8.150 nan 0.000 0.497 158 R N 1.413 121.922 120.500 0.015 0.000 2.489 158 R HA 0.238 4.578 4.340 -0.000 0.000 0.287 158 R C 0.581 176.896 176.300 0.024 0.000 1.053 158 R CA 0.478 56.590 56.100 0.020 0.000 1.036 158 R CB 0.554 30.861 30.300 0.011 0.000 0.966 158 R HN 0.542 nan 8.270 nan 0.000 0.432 159 S N 3.064 118.788 115.700 0.040 0.000 2.645 159 S HA 0.211 4.681 4.470 -0.000 0.000 0.266 159 S C -1.712 172.915 174.600 0.044 0.000 1.258 159 S CA -1.361 56.868 58.200 0.049 0.000 0.990 159 S CB 1.197 64.442 63.200 0.075 0.000 0.967 159 S HN 0.318 nan 8.310 nan 0.000 0.556 160 P HA -0.217 nan 4.420 nan 0.000 0.216 160 P C 1.453 178.780 177.300 0.046 0.000 1.150 160 P CA 1.617 64.739 63.100 0.037 0.000 0.843 160 P CB -0.318 31.406 31.700 0.040 0.000 0.787 161 H N 0.072 119.144 119.070 0.004 0.000 2.321 161 H HA -0.142 4.416 4.556 0.002 0.000 0.300 161 H C 1.324 176.655 175.328 0.005 0.000 1.087 161 H CA 1.894 57.944 56.048 0.004 0.000 1.319 161 H CB -0.335 29.430 29.762 0.005 0.000 1.379 161 H HN -0.008 nan 8.280 nan 0.000 0.501 162 D N 0.821 121.200 120.400 -0.036 0.000 2.104 162 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 162 D C 2.673 178.915 176.300 -0.096 0.000 0.994 162 D CA 0.836 54.796 54.000 -0.066 0.000 0.830 162 D CB -0.406 40.410 40.800 0.026 0.000 0.959 162 D HN 0.379 nan 8.370 nan 0.000 0.452 163 L N 0.334 121.523 121.223 -0.057 0.000 2.046 163 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 163 L C 2.483 179.310 176.870 -0.071 0.000 1.077 163 L CA 0.914 55.726 54.840 -0.048 0.000 0.747 163 L CB -0.298 41.747 42.059 -0.023 0.000 0.896 163 L HN -0.046 nan 8.230 nan 0.000 0.432 164 S N -0.255 115.384 115.700 -0.101 0.000 2.387 164 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 164 S C 1.774 176.291 174.600 -0.138 0.000 1.026 164 S CA 0.808 58.947 58.200 -0.102 0.000 0.972 164 S CB -0.137 63.007 63.200 -0.093 0.000 0.814 164 S HN 0.233 nan 8.310 nan 0.000 0.477 165 L N 2.154 123.235 121.223 -0.236 0.000 2.027 165 L HA 0.062 4.402 4.340 -0.000 0.000 0.206 165 L C 2.323 179.130 176.870 -0.106 0.000 1.074 165 L CA 1.915 56.630 54.840 -0.208 0.000 0.745 165 L CB -1.126 40.738 42.059 -0.324 0.000 0.898 165 L HN 0.229 nan 8.230 nan 0.000 0.433 166 A N -1.400 121.369 122.820 -0.086 0.000 1.917 166 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 166 A C 2.544 180.105 177.584 -0.039 0.000 1.182 166 A CA 2.173 54.181 52.037 -0.048 0.000 0.633 166 A CB -1.270 17.709 19.000 -0.036 0.000 0.819 166 A HN 0.555 nan 8.150 nan 0.000 0.448 167 S N -0.578 115.096 115.700 -0.044 0.000 2.356 167 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 167 S C 1.938 176.520 174.600 -0.029 0.000 1.032 167 S CA 1.510 59.691 58.200 -0.032 0.000 1.005 167 S CB -0.506 62.675 63.200 -0.031 0.000 0.867 167 S HN 0.492 nan 8.310 nan 0.000 0.449 168 L N 0.888 122.088 121.223 -0.037 0.000 2.046 168 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 168 L C 2.455 179.313 176.870 -0.021 0.000 1.077 168 L CA 1.161 55.984 54.840 -0.029 0.000 0.747 168 L CB -0.578 41.460 42.059 -0.034 0.000 0.896 168 L HN 0.343 nan 8.230 nan 0.000 0.432 169 L N -0.542 120.667 121.223 -0.024 0.000 2.017 169 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 169 L C 2.693 179.556 176.870 -0.012 0.000 1.073 169 L CA 1.426 56.256 54.840 -0.015 0.000 0.745 169 L CB -1.172 40.878 42.059 -0.016 0.000 0.894 169 L HN 0.314 nan 8.230 nan 0.000 0.432 170 G N -0.471 108.321 108.800 -0.014 0.000 2.432 170 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 170 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 170 G C 1.592 176.487 174.900 -0.008 0.000 1.135 170 G CA 0.706 45.800 45.100 -0.010 0.000 0.767 170 G HN 0.468 nan 8.290 nan 0.000 0.550 171 A N -0.235 122.579 122.820 -0.010 0.000 2.235 171 A HA 0.449 4.768 4.320 -0.000 0.000 0.208 171 A C 2.080 179.661 177.584 -0.006 0.000 1.172 171 A CA 1.293 53.325 52.037 -0.008 0.000 0.786 171 A CB -0.521 18.473 19.000 -0.010 0.000 0.804 171 A HN 1.580 nan 8.150 nan 0.000 0.479 172 G N -1.996 106.800 108.800 -0.006 0.000 2.153 172 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.252 172 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.252 172 G C 0.995 175.893 174.900 -0.003 0.000 0.994 172 G CA 0.788 45.886 45.100 -0.004 0.000 0.698 172 G HN 1.418 nan 8.290 nan 0.000 0.521 173 A N -0.961 121.856 122.820 -0.005 0.000 2.123 173 A HA 0.628 4.948 4.320 -0.000 0.000 0.214 173 A C 1.132 178.715 177.584 -0.002 0.000 1.152 173 A CA 0.836 52.871 52.037 -0.004 0.000 0.728 173 A CB 0.149 19.145 19.000 -0.007 0.000 0.814 173 A HN 0.699 nan 8.150 nan 0.000 0.464 174 L N 0.130 121.351 121.223 -0.002 0.000 2.307 174 L HA 0.395 4.735 4.340 -0.000 0.000 0.284 174 L C 0.517 177.389 176.870 0.002 0.000 1.023 174 L CA -0.767 54.074 54.840 0.001 0.000 0.810 174 L CB 1.515 43.574 42.059 0.001 0.000 1.231 174 L HN 0.249 nan 8.230 nan 0.000 0.423 175 R N 4.551 125.054 120.500 0.004 0.000 2.570 175 R HA 0.170 4.510 4.340 -0.000 0.000 0.277 175 R C -2.102 174.201 176.300 0.006 0.000 1.039 175 R CA -1.058 55.045 56.100 0.005 0.000 1.065 175 R CB 0.505 30.808 30.300 0.005 0.000 0.964 175 R HN 0.331 nan 8.270 nan 0.000 0.428 176 P HA 0.118 nan 4.420 nan 0.000 0.271 176 P C -2.535 174.769 177.300 0.008 0.000 1.226 176 P CA -0.975 62.129 63.100 0.007 0.000 0.765 176 P CB 0.557 32.260 31.700 0.005 0.000 0.835 177 P HA 0.355 nan 4.420 nan 0.000 0.278 177 P C -2.418 174.888 177.300 0.009 0.000 1.258 177 P CA -1.814 61.292 63.100 0.011 0.000 0.811 177 P CB -0.837 30.871 31.700 0.014 0.000 1.063 178 P HA 0.275 nan 4.420 nan 0.000 0.272 178 P C 0.557 177.862 177.300 0.008 0.000 1.223 178 P CA 0.635 63.739 63.100 0.007 0.000 0.784 178 P CB 0.071 31.775 31.700 0.006 0.000 0.923 179 G N 1.540 110.345 108.800 0.008 0.000 2.584 179 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.229 179 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.229 179 G C -0.156 174.750 174.900 0.010 0.000 1.320 179 G CA -0.090 45.015 45.100 0.008 0.000 0.891 179 G HN 0.907 nan 8.290 nan 0.000 0.573 180 S N -0.169 115.538 115.700 0.011 0.000 2.584 180 S HA 0.466 4.936 4.470 -0.000 0.000 0.270 180 S C 0.721 175.330 174.600 0.014 0.000 1.346 180 S CA 0.591 58.799 58.200 0.013 0.000 1.018 180 S CB 1.257 64.466 63.200 0.015 0.000 0.899 180 S HN 0.984 nan 8.310 nan 0.000 0.542 181 R N 1.624 122.132 120.500 0.014 0.000 2.623 181 R HA 0.190 4.530 4.340 -0.000 0.000 0.271 181 R C -2.112 174.200 176.300 0.019 0.000 1.043 181 R CA -1.191 54.918 56.100 0.014 0.000 1.083 181 R CB -0.165 30.142 30.300 0.012 0.000 0.974 181 R HN 0.528 nan 8.270 nan 0.000 0.436 182 P HA -0.004 nan 4.420 nan 0.000 0.269 182 P C -0.727 176.589 177.300 0.027 0.000 1.209 182 P CA -0.255 62.862 63.100 0.029 0.000 0.776 182 P CB 0.788 32.507 31.700 0.033 0.000 0.876 183 V N -0.263 119.671 119.914 0.034 0.000 2.644 183 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 183 V C 0.830 176.944 176.094 0.033 0.000 1.053 183 V CA -0.204 62.114 62.300 0.031 0.000 0.987 183 V CB 1.125 32.968 31.823 0.034 0.000 1.006 183 V HN 0.631 nan 8.190 nan 0.000 0.472 184 S N 2.136 117.847 115.700 0.018 0.000 2.588 184 S HA 0.414 4.884 4.470 -0.000 0.000 0.245 184 S C 0.116 174.725 174.600 0.015 0.000 1.021 184 S CA -0.181 58.022 58.200 0.005 0.000 1.006 184 S CB -0.659 62.528 63.200 -0.022 0.000 0.830 184 S HN 1.220 nan 8.310 nan 0.000 0.468 185 Q N -1.184 118.633 119.800 0.029 0.000 2.633 185 Q HA 0.551 4.891 4.340 -0.000 0.000 0.289 185 Q C -3.470 172.550 176.000 0.034 0.000 0.940 185 Q CA -2.044 53.777 55.803 0.029 0.000 0.785 185 Q CB -0.164 28.586 28.738 0.019 0.000 1.467 185 Q HN -0.008 nan 8.270 nan 0.000 0.401 186 P HA 0.012 nan 4.420 nan 0.000 0.269 186 P C -0.399 176.918 177.300 0.027 0.000 1.211 186 P CA -0.126 62.992 63.100 0.029 0.000 0.781 186 P CB 0.273 31.986 31.700 0.022 0.000 0.877 187 C N 0.522 119.839 119.300 0.029 0.000 2.365 187 C HA 0.456 4.915 4.460 -0.000 0.000 0.351 187 C C 0.676 175.683 174.990 0.028 0.000 1.240 187 C CA -1.174 57.864 59.018 0.033 0.000 2.062 187 C CB -0.019 27.744 27.740 0.040 0.000 2.387 187 C HN 0.647 nan 8.230 nan 0.000 0.537 188 c N 5.943 124.561 118.600 0.031 0.000 2.555 188 c HA 0.613 5.183 4.570 -0.000 0.000 0.385 188 c C 0.191 174.300 174.090 0.032 0.000 1.296 188 c CA 0.362 56.705 56.329 0.023 0.000 1.757 188 c CB -1.472 41.053 42.510 0.025 0.000 2.445 188 c HN 0.970 nan 8.230 nan 0.000 0.571 189 R N 4.977 125.484 120.500 0.012 0.000 2.707 189 R HA 0.479 4.818 4.340 -0.000 0.000 0.272 189 R C -2.957 173.315 176.300 -0.047 0.000 1.011 189 R CA -2.023 54.087 56.100 0.017 0.000 0.893 189 R CB 1.402 31.726 30.300 0.040 0.000 1.233 189 R HN 0.359 nan 8.270 nan 0.000 0.464 190 P HA 0.061 nan 4.420 nan 0.000 0.268 190 P C 0.584 177.722 177.300 -0.270 0.000 1.205 190 P CA 0.255 63.172 63.100 -0.306 0.000 0.771 190 P CB 0.607 31.901 31.700 -0.678 0.000 0.858 191 T N -0.060 114.343 114.554 -0.251 0.000 3.001 191 T HA 0.272 4.622 4.350 -0.000 0.000 0.251 191 T C 0.528 175.130 174.700 -0.164 0.000 1.040 191 T CA -0.101 61.910 62.100 -0.149 0.000 0.985 191 T CB 0.194 69.011 68.868 -0.086 0.000 1.011 191 T HN 0.295 nan 8.240 nan 0.000 0.509 192 R N -0.391 119.920 120.500 -0.315 0.000 2.680 192 R HA 0.601 4.941 4.340 -0.000 0.000 0.269 192 R C -1.956 174.119 176.300 -0.375 0.000 1.026 192 R CA -0.783 55.199 56.100 -0.198 0.000 0.889 192 R CB 1.605 31.843 30.300 -0.103 0.000 1.241 192 R HN 0.200 nan 8.270 nan 0.000 0.463 193 Y N 0.075 120.370 120.300 -0.009 0.000 2.605 193 Y HA 0.384 4.933 4.550 -0.001 0.000 0.343 193 Y C 0.107 176.003 175.900 -0.005 0.000 1.036 193 Y CA -0.907 57.187 58.100 -0.011 0.000 1.065 193 Y CB 2.337 40.800 38.460 0.006 0.000 1.288 193 Y HN 0.620 nan 8.280 nan 0.000 0.481 194 E N 0.606 120.907 120.200 0.167 0.000 2.433 194 E HA 0.873 5.223 4.350 -0.000 0.000 0.273 194 E C -1.439 175.230 176.600 0.114 0.000 0.950 194 E CA -1.499 54.965 56.400 0.106 0.000 0.796 194 E CB 1.976 31.710 29.700 0.058 0.000 1.330 194 E HN 0.643 nan 8.360 nan 0.000 0.455 195 A N 0.743 123.618 122.820 0.092 0.000 2.313 195 A HA 0.509 4.829 4.320 -0.000 0.000 0.261 195 A C -0.331 177.333 177.584 0.134 0.000 1.090 195 A CA -0.567 51.533 52.037 0.105 0.000 0.807 195 A CB 0.755 19.799 19.000 0.073 0.000 1.055 195 A HN 0.324 nan 8.150 nan 0.000 0.492 196 V N 0.929 120.953 119.914 0.183 0.000 2.555 196 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 196 V C 0.007 176.249 176.094 0.248 0.000 1.038 196 V CA -0.248 62.200 62.300 0.247 0.000 0.887 196 V CB 1.813 33.835 31.823 0.332 0.000 0.991 196 V HN 0.914 nan 8.190 nan 0.000 0.434 197 S N 4.385 120.244 115.700 0.265 0.000 2.548 197 S HA 0.943 5.413 4.470 -0.000 0.000 0.286 197 S C -0.986 173.831 174.600 0.362 0.000 1.098 197 S CA -0.550 57.762 58.200 0.187 0.000 0.930 197 S CB 1.785 65.109 63.200 0.206 0.000 1.070 197 S HN 0.709 nan 8.310 nan 0.000 0.480 198 F N -1.219 118.875 119.950 0.241 0.000 2.741 198 F HA 0.654 5.180 4.527 -0.001 0.000 0.311 198 F C -1.461 174.125 175.800 -0.356 0.000 1.149 198 F CA -1.405 56.569 58.000 -0.044 0.000 0.930 198 F CB 0.944 39.923 39.000 -0.034 0.000 1.312 198 F HN 0.347 nan 8.300 nan 0.000 0.450 199 M N 2.654 121.993 119.600 -0.435 0.000 2.209 199 M HA 0.278 4.758 4.480 -0.000 0.000 0.355 199 M C -0.677 175.600 176.300 -0.040 0.000 1.171 199 M CA -0.649 54.330 55.300 -0.535 0.000 1.069 199 M CB 1.192 33.332 32.600 -0.767 0.000 1.622 199 M HN 0.777 nan 8.290 nan 0.000 0.459 200 D N 2.161 122.551 120.400 -0.017 0.000 2.414 200 D HA 0.082 4.722 4.640 -0.000 0.000 0.259 200 D C 1.140 177.444 176.300 0.006 0.000 1.269 200 D CA -0.609 53.451 54.000 0.099 0.000 1.028 200 D CB 0.361 41.226 40.800 0.107 0.000 1.093 200 D HN 0.425 nan 8.370 nan 0.000 0.545 201 V N -2.268 117.658 119.914 0.021 0.000 2.913 201 V HA -0.103 4.017 4.120 -0.000 0.000 0.260 201 V C 0.969 177.055 176.094 -0.013 0.000 1.098 201 V CA 1.215 63.512 62.300 -0.005 0.000 1.121 201 V CB -0.878 30.946 31.823 0.001 0.000 0.714 201 V HN 0.459 nan 8.190 nan 0.000 0.487 202 N N 0.270 118.965 118.700 -0.009 0.000 2.322 202 N HA 0.109 4.849 4.740 -0.000 0.000 0.194 202 N C 0.591 176.081 175.510 -0.033 0.000 1.126 202 N CA 0.807 53.849 53.050 -0.012 0.000 0.845 202 N CB 0.708 39.197 38.487 0.004 0.000 0.976 202 N HN 0.609 nan 8.380 nan 0.000 0.475 203 S N -0.509 115.152 115.700 -0.066 0.000 3.593 203 S HA -0.116 4.354 4.470 -0.000 0.000 0.301 203 S C -0.044 174.482 174.600 -0.123 0.000 1.209 203 S CA 0.640 58.776 58.200 -0.108 0.000 0.878 203 S CB -1.674 61.488 63.200 -0.064 0.000 1.000 203 S HN 0.344 nan 8.310 nan 0.000 0.578 204 T N 1.213 115.698 114.554 -0.115 0.000 2.795 204 T HA 0.407 4.757 4.350 -0.000 0.000 0.282 204 T C 0.072 174.681 174.700 -0.152 0.000 0.980 204 T CA -0.388 61.666 62.100 -0.078 0.000 1.012 204 T CB 0.482 69.330 68.868 -0.034 0.000 0.936 204 T HN 0.340 nan 8.240 nan 0.000 0.457 205 W N 3.668 124.897 121.300 -0.119 0.000 2.251 205 W HA 0.318 4.978 4.660 -0.001 0.000 0.327 205 W C 0.792 177.124 176.519 -0.312 0.000 1.361 205 W CA -0.437 56.791 57.345 -0.195 0.000 1.234 205 W CB 0.503 29.879 29.460 -0.139 0.000 1.212 205 W HN 0.188 nan 8.180 nan 0.000 0.557 206 R N 2.142 122.462 120.500 -0.299 0.000 2.750 206 R HA 0.614 4.954 4.340 -0.000 0.000 0.281 206 R C -0.893 175.094 176.300 -0.521 0.000 0.972 206 R CA -1.007 54.758 56.100 -0.558 0.000 0.912 206 R CB 1.681 31.332 30.300 -1.082 0.000 1.187 206 R HN 0.257 nan 8.270 nan 0.000 0.464 207 T N 0.665 115.057 114.554 -0.270 0.000 2.921 207 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 207 T C -0.731 173.971 174.700 0.004 0.000 1.013 207 T CA -0.562 61.469 62.100 -0.115 0.000 0.990 207 T CB 2.171 71.013 68.868 -0.043 0.000 1.023 207 T HN 0.171 nan 8.240 nan 0.000 0.447 208 V N 3.537 123.507 119.914 0.095 0.000 2.378 208 V HA 0.353 4.473 4.120 -0.000 0.000 0.288 208 V C -0.276 175.890 176.094 0.121 0.000 1.016 208 V CA -1.021 61.368 62.300 0.149 0.000 0.840 208 V CB 1.559 33.529 31.823 0.244 0.000 0.994 208 V HN 0.821 nan 8.190 nan 0.000 0.431 209 D N 3.837 124.285 120.400 0.079 0.000 2.362 209 D HA 0.289 4.929 4.640 -0.000 0.000 0.242 209 D C 0.889 177.218 176.300 0.048 0.000 1.132 209 D CA -0.196 53.839 54.000 0.058 0.000 0.907 209 D CB 0.461 41.279 40.800 0.031 0.000 1.195 209 D HN 0.495 nan 8.370 nan 0.000 0.429 210 R N 0.046 120.576 120.500 0.049 0.000 3.627 210 R HA -0.216 4.124 4.340 -0.000 0.000 0.281 210 R C 1.019 177.331 176.300 0.020 0.000 1.140 210 R CA 0.065 56.166 56.100 0.001 0.000 0.761 210 R CB -1.735 28.453 30.300 -0.186 0.000 1.181 210 R HN 0.490 nan 8.270 nan 0.000 0.472 211 L N -0.756 120.552 121.223 0.143 0.000 2.249 211 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 211 L C 0.705 177.733 176.870 0.263 0.000 1.090 211 L CA 0.830 55.810 54.840 0.234 0.000 0.802 211 L CB 0.400 42.632 42.059 0.289 0.000 0.947 211 L HN 0.201 nan 8.230 nan 0.000 0.453 212 S N -0.530 115.262 115.700 0.152 0.000 2.500 212 S HA 0.669 5.139 4.470 -0.000 0.000 0.301 212 S C -0.190 174.390 174.600 -0.035 0.000 1.092 212 S CA -0.667 57.456 58.200 -0.129 0.000 1.030 212 S CB 1.568 64.700 63.200 -0.113 0.000 1.031 212 S HN 0.253 nan 8.310 nan 0.000 0.483 213 A N 2.531 125.241 122.820 -0.183 0.000 2.407 213 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 213 A C 1.238 178.707 177.584 -0.192 0.000 1.082 213 A CA 0.312 52.199 52.037 -0.250 0.000 0.785 213 A CB 0.016 18.855 19.000 -0.269 0.000 1.020 213 A HN 1.116 nan 8.150 nan 0.000 0.489 214 T N -2.166 112.273 114.554 -0.192 0.000 3.004 214 T HA 0.595 4.945 4.350 -0.000 0.000 0.266 214 T C 0.215 174.835 174.700 -0.134 0.000 0.986 214 T CA 0.652 62.674 62.100 -0.131 0.000 0.902 214 T CB -0.029 68.792 68.868 -0.077 0.000 1.118 214 T HN 1.922 nan 8.240 nan 0.000 0.522 215 A N -0.168 122.549 122.820 -0.172 0.000 2.612 215 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 215 A C -1.235 176.252 177.584 -0.161 0.000 1.075 215 A CA -0.874 51.079 52.037 -0.140 0.000 0.680 215 A CB 1.043 19.976 19.000 -0.112 0.000 1.279 215 A HN 0.413 nan 8.150 nan 0.000 0.411 216 c N -0.112 118.416 118.600 -0.121 0.000 2.802 216 c HA 0.990 5.560 4.570 -0.000 0.000 0.307 216 c C 0.642 174.688 174.090 -0.072 0.000 1.222 216 c CA -0.049 56.217 56.329 -0.105 0.000 1.580 216 c CB 1.641 44.093 42.510 -0.096 0.000 2.119 216 c HN 1.474 nan 8.230 nan 0.000 0.479 217 G N -0.120 108.647 108.800 -0.055 0.000 2.612 217 G HA2 0.557 4.517 3.960 -0.000 0.000 0.298 217 G HA3 0.557 4.517 3.960 -0.000 0.000 0.298 217 G C -1.255 173.635 174.900 -0.018 0.000 1.336 217 G CA -0.253 44.827 45.100 -0.033 0.000 0.953 217 G HN 0.841 nan 8.290 nan 0.000 0.482 218 c N 2.320 120.914 118.600 -0.010 0.000 2.311 218 c HA 0.441 5.011 4.570 -0.000 0.000 0.357 218 c C 0.864 174.958 174.090 0.006 0.000 1.086 218 c CA -0.489 55.840 56.329 0.001 0.000 1.486 218 c CB -2.583 39.928 42.510 0.002 0.000 1.974 218 c HN 0.398 nan 8.230 nan 0.000 0.508 219 L N 0.000 121.230 121.223 0.011 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.849 54.840 0.015 0.000 0.813 219 L CB 0.000 42.069 42.059 0.017 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502