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 1flt_1_Y DATA FIRST_RESID 132 DATA SEQUENCE GRPFVEMYSE IPEIIHMTEG RELVIPcRVT SPNITVTLKK FPLDTLIPDG DATA SEQUENCE KRIIWDSRKG FIISNATYKE IGLLTcEATV NGHLYKTNYL THRQ 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 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 132 G C 0.000 174.727 174.900 -0.289 0.000 0.946 132 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 133 R N 2.220 122.488 120.500 -0.387 0.000 2.502 133 R HA 0.209 4.550 4.340 0.001 0.000 0.292 133 R C -0.903 175.102 176.300 -0.491 0.000 0.998 133 R CA -0.239 55.388 56.100 -0.787 0.000 1.056 133 R CB 0.820 30.978 30.300 -0.236 0.000 0.939 133 R HN 0.108 nan 8.270 nan 0.000 0.411 134 P HA -0.029 nan 4.420 nan 0.000 0.235 134 P C -0.448 176.645 177.300 -0.346 0.000 1.177 134 P CA 0.574 63.402 63.100 -0.453 0.000 0.785 134 P CB 0.262 31.633 31.700 -0.548 0.000 0.885 135 F N -0.210 119.716 119.950 -0.041 0.000 2.427 135 F HA 0.063 4.591 4.527 0.001 0.000 0.352 135 F C 2.039 177.865 175.800 0.043 0.000 1.100 135 F CA -0.427 57.606 58.000 0.055 0.000 1.191 135 F CB 0.449 39.519 39.000 0.116 0.000 1.128 135 F HN -0.364 nan 8.300 nan 0.000 0.533 136 V N 0.979 121.039 119.914 0.243 0.000 2.295 136 V HA -0.219 3.901 4.120 0.001 0.000 0.246 136 V C 0.819 177.001 176.094 0.148 0.000 1.049 136 V CA 1.587 63.974 62.300 0.145 0.000 1.024 136 V CB -0.546 31.345 31.823 0.114 0.000 0.648 136 V HN 0.635 nan 8.190 nan 0.000 0.447 137 E N 0.409 120.717 120.200 0.179 0.000 2.366 137 E HA 0.354 4.704 4.350 0.001 0.000 0.266 137 E C 0.141 176.824 176.600 0.138 0.000 1.051 137 E CA -0.092 56.387 56.400 0.131 0.000 0.884 137 E CB 0.645 30.420 29.700 0.125 0.000 1.006 137 E HN 0.436 nan 8.360 nan 0.000 0.417 138 M N 1.194 120.850 119.600 0.094 0.000 2.291 138 M HA 0.336 4.816 4.480 0.001 0.000 0.324 138 M C -0.225 176.128 176.300 0.088 0.000 1.148 138 M CA -0.873 54.497 55.300 0.115 0.000 1.104 138 M CB 0.364 33.018 32.600 0.090 0.000 1.483 138 M HN 0.447 nan 8.290 nan 0.000 0.467 139 Y N 1.031 121.368 120.300 0.061 0.000 2.610 139 Y HA 0.234 4.784 4.550 0.001 0.000 0.332 139 Y C -0.348 175.542 175.900 -0.017 0.000 1.201 139 Y CA 0.586 58.696 58.100 0.017 0.000 1.465 139 Y CB 0.602 39.102 38.460 0.067 0.000 1.283 139 Y HN 0.799 nan 8.280 nan 0.000 0.563 140 S N 4.471 119.454 115.700 -1.195 0.000 2.532 140 S HA 0.233 4.704 4.470 0.001 0.000 0.299 140 S C 0.578 174.450 174.600 -1.214 0.000 1.105 140 S CA -0.697 56.953 58.200 -0.918 0.000 1.018 140 S CB 1.321 64.249 63.200 -0.454 0.000 1.021 140 S HN 0.919 nan 8.310 nan 0.000 0.483 141 E N 2.613 122.410 120.200 -0.671 0.000 2.265 141 E HA -0.010 4.341 4.350 0.001 0.000 0.196 141 E C 0.001 176.492 176.600 -0.182 0.000 0.996 141 E CA 0.876 57.130 56.400 -0.243 0.000 0.832 141 E CB 0.179 29.850 29.700 -0.049 0.000 0.756 141 E HN 0.501 nan 8.360 nan 0.000 0.491 142 I N 2.669 123.103 120.570 -0.228 0.000 2.330 142 I HA 0.213 4.384 4.170 0.001 0.000 0.289 142 I C -2.194 173.798 176.117 -0.209 0.000 1.001 142 I CA -3.145 58.055 61.300 -0.167 0.000 1.193 142 I CB 0.661 38.583 38.000 -0.129 0.000 1.345 142 I HN -0.136 nan 8.210 nan 0.000 0.461 143 P HA 0.075 nan 4.420 nan 0.000 0.269 143 P C -0.173 177.023 177.300 -0.174 0.000 1.209 143 P CA -0.177 62.799 63.100 -0.208 0.000 0.776 143 P CB 0.998 32.614 31.700 -0.140 0.000 0.876 144 E N 2.680 122.754 120.200 -0.211 0.000 2.338 144 E HA 0.158 4.508 4.350 0.001 0.000 0.272 144 E C -0.206 176.408 176.600 0.023 0.000 1.029 144 E CA -0.628 55.727 56.400 -0.075 0.000 0.872 144 E CB 0.376 30.061 29.700 -0.024 0.000 1.015 144 E HN 0.260 nan 8.360 nan 0.000 0.417 145 I N 5.625 126.191 120.570 -0.007 0.000 2.441 145 I HA 0.136 4.307 4.170 0.001 0.000 0.287 145 I C 0.254 176.345 176.117 -0.043 0.000 1.049 145 I CA -0.147 61.117 61.300 -0.061 0.000 1.381 145 I CB 0.572 38.460 38.000 -0.187 0.000 1.409 145 I HN 0.556 nan 8.210 nan 0.000 0.523 146 I N 6.339 126.880 120.570 -0.047 0.000 2.382 146 I HA 0.202 4.373 4.170 0.001 0.000 0.285 146 I C -0.343 175.740 176.117 -0.056 0.000 1.007 146 I CA -0.671 60.627 61.300 -0.003 0.000 1.142 146 I CB 0.871 38.890 38.000 0.032 0.000 1.289 146 I HN 0.469 nan 8.210 nan 0.000 0.453 147 H N 6.780 125.904 119.070 0.090 0.000 2.722 147 H HA 0.509 5.065 4.556 0.001 0.000 0.328 147 H C -0.095 175.263 175.328 0.050 0.000 1.067 147 H CA -0.099 56.004 56.048 0.091 0.000 1.447 147 H CB 0.838 30.654 29.762 0.089 0.000 1.469 147 H HN 0.524 nan 8.280 nan 0.000 0.544 148 M N -0.081 119.592 119.600 0.121 0.000 2.664 148 M HA 0.631 5.112 4.480 0.001 0.000 0.279 148 M C -1.120 175.205 176.300 0.042 0.000 1.275 148 M CA -0.689 54.652 55.300 0.068 0.000 0.829 148 M CB 2.025 34.651 32.600 0.042 0.000 1.727 148 M HN 0.282 nan 8.290 nan 0.000 0.459 149 T N 0.277 114.850 114.554 0.031 0.000 2.881 149 T HA 0.352 4.703 4.350 0.001 0.000 0.290 149 T C -1.017 173.695 174.700 0.021 0.000 1.000 149 T CA -0.669 61.444 62.100 0.021 0.000 0.978 149 T CB 1.721 70.601 68.868 0.021 0.000 0.997 149 T HN 0.715 nan 8.240 nan 0.000 0.443 150 E N 1.213 121.427 120.200 0.022 0.000 2.437 150 E HA 0.241 4.591 4.350 0.001 0.000 0.263 150 E C 1.322 177.935 176.600 0.022 0.000 1.030 150 E CA 1.528 57.945 56.400 0.028 0.000 0.934 150 E CB 0.532 30.259 29.700 0.044 0.000 0.943 150 E HN 1.022 nan 8.360 nan 0.000 0.444 151 G N 4.168 112.979 108.800 0.019 0.000 2.253 151 G HA2 -0.243 3.717 3.960 0.001 0.000 0.251 151 G HA3 -0.243 3.717 3.960 0.001 0.000 0.251 151 G C 0.613 175.521 174.900 0.013 0.000 0.998 151 G CA 0.485 45.594 45.100 0.016 0.000 0.621 151 G HN 0.508 nan 8.290 nan 0.000 0.524 152 R N 0.554 121.062 120.500 0.014 0.000 2.893 152 R HA 0.511 4.852 4.340 0.001 0.000 0.245 152 R C 0.048 176.357 176.300 0.014 0.000 1.192 152 R CA -0.650 55.458 56.100 0.013 0.000 1.077 152 R CB 0.594 30.903 30.300 0.014 0.000 1.253 152 R HN 0.381 nan 8.270 nan 0.000 0.505 153 E N 1.539 121.747 120.200 0.014 0.000 2.324 153 E HA 0.071 4.421 4.350 0.001 0.000 0.271 153 E C -1.094 175.517 176.600 0.017 0.000 1.028 153 E CA -0.217 56.192 56.400 0.015 0.000 0.890 153 E CB 0.533 30.240 29.700 0.012 0.000 1.004 153 E HN 0.159 nan 8.360 nan 0.000 0.431 154 L N 5.580 126.814 121.223 0.019 0.000 2.333 154 L HA 0.410 4.750 4.340 0.001 0.000 0.280 154 L C -1.581 175.301 176.870 0.020 0.000 1.004 154 L CA -0.751 54.099 54.840 0.018 0.000 0.820 154 L CB 1.838 43.906 42.059 0.015 0.000 1.247 154 L HN 0.351 nan 8.230 nan 0.000 0.416 155 V N 6.486 126.403 119.914 0.005 0.000 2.409 155 V HA 0.454 4.574 4.120 0.001 0.000 0.291 155 V C -0.215 175.845 176.094 -0.058 0.000 1.020 155 V CA -0.542 61.757 62.300 -0.002 0.000 0.848 155 V CB 1.600 33.415 31.823 -0.013 0.000 0.990 155 V HN 0.516 nan 8.190 nan 0.000 0.430 156 I N 7.947 128.488 120.570 -0.047 0.000 2.287 156 I HA 0.293 4.464 4.170 0.001 0.000 0.290 156 I C -1.635 174.376 176.117 -0.177 0.000 1.069 156 I CA -2.563 58.595 61.300 -0.236 0.000 1.237 156 I CB 1.327 39.292 38.000 -0.058 0.000 1.418 156 I HN 0.438 nan 8.210 nan 0.000 0.481 157 P HA 0.012 nan 4.420 nan 0.000 0.269 157 P C 0.560 177.893 177.300 0.055 0.000 1.601 157 P CA -0.130 62.911 63.100 -0.099 0.000 0.831 157 P CB -0.762 30.899 31.700 -0.065 0.000 1.688 158 c N 0.209 118.907 118.600 0.163 0.000 3.247 158 c HA 0.383 4.953 4.570 0.001 0.000 0.573 158 c C 1.148 175.535 174.090 0.495 0.000 1.106 158 c CA -1.426 55.127 56.329 0.374 0.000 1.209 158 c CB -2.182 40.566 42.510 0.396 0.000 1.460 158 c HN 0.283 nan 8.230 nan 0.000 0.634 159 R N 1.011 121.680 120.500 0.282 0.000 2.643 159 R HA 0.585 4.926 4.340 0.001 0.000 0.270 159 R C -0.082 176.381 176.300 0.271 0.000 1.061 159 R CA -0.249 55.952 56.100 0.169 0.000 1.107 159 R CB 0.314 30.632 30.300 0.029 0.000 0.999 159 R HN 0.550 nan 8.270 nan 0.000 0.460 160 V N -1.374 118.645 119.914 0.175 0.000 3.096 160 V HA 0.363 4.483 4.120 0.001 0.000 0.319 160 V C 1.278 177.384 176.094 0.019 0.000 1.103 160 V CA -0.401 61.948 62.300 0.082 0.000 1.016 160 V CB 1.589 33.433 31.823 0.036 0.000 1.090 160 V HN 0.978 nan 8.190 nan 0.000 0.449 161 T N -1.413 113.126 114.554 -0.026 0.000 3.023 161 T HA 0.129 4.479 4.350 0.001 0.000 0.266 161 T C 0.751 175.435 174.700 -0.025 0.000 1.093 161 T CA 0.822 62.907 62.100 -0.026 0.000 1.129 161 T CB -0.452 68.391 68.868 -0.043 0.000 0.899 161 T HN 1.266 nan 8.240 nan 0.000 0.491 162 S N 0.822 116.508 115.700 -0.024 0.000 2.569 162 S HA 0.569 5.039 4.470 0.001 0.000 0.280 162 S C -2.570 172.037 174.600 0.011 0.000 1.111 162 S CA -1.521 56.671 58.200 -0.013 0.000 0.887 162 S CB 2.206 65.394 63.200 -0.019 0.000 1.095 162 S HN -0.045 nan 8.310 nan 0.000 0.476 163 P HA -0.005 nan 4.420 nan 0.000 0.230 163 P C 0.215 177.559 177.300 0.073 0.000 1.158 163 P CA 0.874 63.996 63.100 0.036 0.000 0.769 163 P CB -0.356 31.348 31.700 0.006 0.000 0.807 164 N N -0.305 118.423 118.700 0.046 0.000 2.273 164 N HA 0.097 4.838 4.740 0.001 0.000 0.231 164 N C -0.012 175.515 175.510 0.029 0.000 1.134 164 N CA -0.554 52.523 53.050 0.045 0.000 0.856 164 N CB -0.781 37.720 38.487 0.023 0.000 1.068 164 N HN 0.133 nan 8.380 nan 0.000 0.510 165 I N 0.982 121.572 120.570 0.033 0.000 2.395 165 I HA 0.089 4.259 4.170 0.001 0.000 0.289 165 I C 0.065 176.156 176.117 -0.044 0.000 1.023 165 I CA -0.253 61.035 61.300 -0.021 0.000 1.350 165 I CB 1.000 38.959 38.000 -0.068 0.000 1.409 165 I HN -0.045 nan 8.210 nan 0.000 0.507 166 T N 6.259 120.766 114.554 -0.080 0.000 2.761 166 T HA 0.358 4.708 4.350 0.001 0.000 0.296 166 T C -0.136 174.457 174.700 -0.179 0.000 0.934 166 T CA -0.346 61.676 62.100 -0.130 0.000 1.091 166 T CB 0.705 69.529 68.868 -0.074 0.000 0.896 166 T HN 0.210 nan 8.240 nan 0.000 0.515 167 V N 3.958 123.666 119.914 -0.344 0.000 2.540 167 V HA 0.504 4.625 4.120 0.001 0.000 0.302 167 V C 0.235 176.274 176.094 -0.092 0.000 1.035 167 V CA -0.850 61.297 62.300 -0.256 0.000 0.873 167 V CB 2.235 33.729 31.823 -0.549 0.000 0.992 167 V HN 0.905 nan 8.190 nan 0.000 0.428 168 T N 5.344 119.937 114.554 0.064 0.000 2.855 168 T HA 0.653 5.004 4.350 0.001 0.000 0.281 168 T C -0.829 173.866 174.700 -0.009 0.000 1.007 168 T CA -0.355 61.769 62.100 0.040 0.000 1.009 168 T CB 1.639 70.513 68.868 0.009 0.000 0.983 168 T HN 0.401 nan 8.240 nan 0.000 0.455 169 L N 3.372 124.443 121.223 -0.252 0.000 2.313 169 L HA 0.573 4.913 4.340 0.001 0.000 0.283 169 L C -0.630 176.108 176.870 -0.220 0.000 1.013 169 L CA -0.199 54.382 54.840 -0.431 0.000 0.816 169 L CB 0.714 42.110 42.059 -1.106 0.000 1.236 169 L HN 0.484 nan 8.230 nan 0.000 0.419 170 K N 4.267 124.600 120.400 -0.112 0.000 2.318 170 K HA 0.523 4.844 4.320 0.001 0.000 0.249 170 K C -1.042 175.550 176.600 -0.014 0.000 0.942 170 K CA -1.144 55.114 56.287 -0.048 0.000 0.808 170 K CB 2.227 34.728 32.500 0.003 0.000 1.189 170 K HN 0.280 nan 8.250 nan 0.000 0.428 171 K N 2.531 122.928 120.400 -0.005 0.000 2.323 171 K HA 0.303 4.623 4.320 0.001 0.000 0.259 171 K C -1.264 175.376 176.600 0.067 0.000 0.947 171 K CA -0.651 55.654 56.287 0.030 0.000 0.819 171 K CB 0.943 33.436 32.500 -0.011 0.000 1.109 171 K HN 0.481 nan 8.250 nan 0.000 0.429 172 F N 6.553 126.500 119.950 -0.005 0.000 2.412 172 F HA 0.282 4.809 4.527 -0.000 0.000 0.348 172 F C -1.290 174.513 175.800 0.005 0.000 1.102 172 F CA -1.505 56.495 58.000 -0.000 0.000 1.196 172 F CB 1.100 40.103 39.000 0.005 0.000 1.144 172 F HN 0.474 nan 8.300 nan 0.000 0.541 173 P HA 0.054 nan 4.420 nan 0.000 0.218 173 P C 0.546 177.575 177.300 -0.451 0.000 1.147 173 P CA 0.892 63.288 63.100 -1.173 0.000 0.863 173 P CB 0.548 31.417 31.700 -1.384 0.000 0.812 174 L N 0.226 121.280 121.223 -0.281 0.000 2.848 174 L HA 0.347 4.687 4.340 0.001 0.000 0.240 174 L C -0.087 176.723 176.870 -0.099 0.000 1.232 174 L CA 0.058 54.801 54.840 -0.161 0.000 1.031 174 L CB -0.249 41.729 42.059 -0.135 0.000 1.338 174 L HN -0.164 nan 8.230 nan 0.000 0.509 175 D N -0.667 119.682 120.400 -0.084 0.000 2.527 175 D HA 0.453 5.094 4.640 0.001 0.000 0.233 175 D C -0.471 175.797 176.300 -0.054 0.000 1.063 175 D CA -0.252 53.711 54.000 -0.062 0.000 0.880 175 D CB 2.570 43.333 40.800 -0.061 0.000 1.457 175 D HN -0.214 nan 8.370 nan 0.000 0.475 176 T N 1.398 115.918 114.554 -0.056 0.000 2.809 176 T HA 0.336 4.687 4.350 0.001 0.000 0.284 176 T C -0.335 174.319 174.700 -0.076 0.000 0.992 176 T CA -0.559 61.503 62.100 -0.063 0.000 0.957 176 T CB 0.873 69.712 68.868 -0.048 0.000 0.942 176 T HN 0.009 nan 8.240 nan 0.000 0.439 177 L N 4.709 125.864 121.223 -0.114 0.000 2.260 177 L HA 0.427 4.768 4.340 0.001 0.000 0.289 177 L C -0.109 176.699 176.870 -0.103 0.000 1.057 177 L CA -0.416 54.351 54.840 -0.122 0.000 0.811 177 L CB 0.522 42.471 42.059 -0.183 0.000 1.184 177 L HN 0.564 nan 8.230 nan 0.000 0.429 178 I N 5.796 126.340 120.570 -0.043 0.000 2.297 178 I HA 0.281 4.451 4.170 0.001 0.000 0.291 178 I C -1.940 174.208 176.117 0.051 0.000 1.033 178 I CA -2.021 59.280 61.300 0.001 0.000 1.253 178 I CB 0.869 38.870 38.000 0.002 0.000 1.396 178 I HN 0.327 nan 8.210 nan 0.000 0.476 179 P HA 0.088 nan 4.420 nan 0.000 0.265 179 P C 0.003 177.370 177.300 0.112 0.000 1.193 179 P CA 0.138 63.342 63.100 0.174 0.000 0.765 179 P CB 0.590 32.466 31.700 0.292 0.000 0.823 180 D N 1.122 121.579 120.400 0.094 0.000 2.503 180 D HA 0.152 4.793 4.640 0.001 0.000 0.218 180 D C 1.307 177.645 176.300 0.064 0.000 1.183 180 D CA 0.094 54.133 54.000 0.066 0.000 0.827 180 D CB -0.266 40.561 40.800 0.045 0.000 1.034 180 D HN 0.528 nan 8.370 nan 0.000 0.510 181 G N 1.261 110.110 108.800 0.081 0.000 2.234 181 G HA2 -0.408 3.552 3.960 0.001 0.000 0.260 181 G HA3 -0.408 3.552 3.960 0.001 0.000 0.260 181 G C 0.965 175.894 174.900 0.049 0.000 0.987 181 G CA 0.941 46.080 45.100 0.065 0.000 0.625 181 G HN 0.587 nan 8.290 nan 0.000 0.532 182 K N -1.009 119.419 120.400 0.047 0.000 2.469 182 K HA 0.413 4.733 4.320 0.001 0.000 0.228 182 K C 2.074 178.696 176.600 0.037 0.000 1.266 182 K CA -0.015 56.293 56.287 0.035 0.000 0.775 182 K CB 0.135 32.650 32.500 0.026 0.000 1.582 182 K HN 0.074 nan 8.250 nan 0.000 0.415 183 R N 0.778 121.299 120.500 0.035 0.000 2.119 183 R HA 0.214 4.554 4.340 0.001 0.000 0.222 183 R C 0.106 176.436 176.300 0.050 0.000 1.088 183 R CA 0.619 56.739 56.100 0.032 0.000 0.984 183 R CB 0.202 30.513 30.300 0.018 0.000 0.884 183 R HN 0.227 nan 8.270 nan 0.000 0.447 184 I N 1.553 122.166 120.570 0.072 0.000 2.410 184 I HA 0.317 4.488 4.170 0.001 0.000 0.286 184 I C -0.807 175.410 176.117 0.167 0.000 1.009 184 I CA -0.541 60.831 61.300 0.119 0.000 1.111 184 I CB 2.076 40.139 38.000 0.105 0.000 1.262 184 I HN -0.018 nan 8.210 nan 0.000 0.443 185 I N 5.540 126.227 120.570 0.195 0.000 2.509 185 I HA 0.302 4.472 4.170 0.001 0.000 0.293 185 I C -0.854 175.402 176.117 0.232 0.000 1.020 185 I CA -0.598 60.809 61.300 0.179 0.000 1.088 185 I CB 2.282 40.330 38.000 0.080 0.000 1.267 185 I HN 0.621 nan 8.210 nan 0.000 0.430 186 W N 6.852 128.147 121.300 -0.008 0.000 2.417 186 W HA 0.368 5.029 4.660 0.001 0.000 0.317 186 W C -1.349 175.077 176.519 -0.155 0.000 1.121 186 W CA -0.208 57.020 57.345 -0.196 0.000 1.208 186 W CB 1.495 30.829 29.460 -0.210 0.000 1.253 186 W HN 0.450 nan 8.180 nan 0.000 0.533 187 D N 3.482 123.207 120.400 -1.126 0.000 2.476 187 D HA 0.045 4.685 4.640 0.001 0.000 0.251 187 D C 1.031 176.471 176.300 -1.433 0.000 1.291 187 D CA -0.156 53.260 54.000 -0.973 0.000 0.939 187 D CB 1.599 42.104 40.800 -0.491 0.000 1.221 187 D HN 0.385 nan 8.370 nan 0.000 0.567 188 S N 3.646 118.545 115.700 -1.335 0.000 2.465 188 S HA -0.147 4.324 4.470 0.001 0.000 0.241 188 S C 1.247 175.583 174.600 -0.440 0.000 1.000 188 S CA 0.701 58.391 58.200 -0.850 0.000 0.964 188 S CB -0.042 63.036 63.200 -0.203 0.000 0.763 188 S HN 0.518 nan 8.310 nan 0.000 0.512 189 R N -0.006 120.264 120.500 -0.384 0.000 2.334 189 R HA 0.348 4.689 4.340 0.001 0.000 0.216 189 R C 1.784 177.962 176.300 -0.203 0.000 0.905 189 R CA 0.294 56.264 56.100 -0.216 0.000 1.064 189 R CB 0.087 30.291 30.300 -0.160 0.000 1.046 189 R HN 0.490 nan 8.270 nan 0.000 0.508 190 K N -0.731 119.487 120.400 -0.303 0.000 2.703 190 K HA 0.173 4.493 4.320 0.001 0.000 0.196 190 K C 0.420 176.905 176.600 -0.192 0.000 1.457 190 K CA 0.721 56.883 56.287 -0.209 0.000 1.115 190 K CB 1.319 33.702 32.500 -0.195 0.000 1.661 190 K HN 0.165 nan 8.250 nan 0.000 0.552 191 G N 0.023 108.605 108.800 -0.364 0.000 2.260 191 G HA2 0.023 3.983 3.960 0.001 0.000 0.250 191 G HA3 0.023 3.983 3.960 0.001 0.000 0.250 191 G C -1.649 173.155 174.900 -0.160 0.000 1.340 191 G CA -0.867 44.147 45.100 -0.144 0.000 1.056 191 G HN 0.010 nan 8.290 nan 0.000 0.471 192 F N 0.348 120.420 119.950 0.204 0.000 2.404 192 F HA 0.737 5.265 4.527 0.001 0.000 0.339 192 F C 0.499 176.338 175.800 0.064 0.000 1.105 192 F CA -0.388 57.740 58.000 0.213 0.000 1.087 192 F CB 1.675 40.802 39.000 0.212 0.000 1.143 192 F HN 0.250 nan 8.300 nan 0.000 0.491 193 I N 4.771 125.462 120.570 0.203 0.000 2.382 193 I HA 0.340 4.510 4.170 0.001 0.000 0.286 193 I C -0.608 175.573 176.117 0.107 0.000 1.002 193 I CA -0.147 61.214 61.300 0.102 0.000 1.135 193 I CB 1.205 39.225 38.000 0.034 0.000 1.288 193 I HN 0.366 nan 8.210 nan 0.000 0.448 194 I N 4.877 125.494 120.570 0.079 0.000 2.330 194 I HA 0.298 4.469 4.170 0.001 0.000 0.289 194 I C 0.124 176.260 176.117 0.032 0.000 1.001 194 I CA -0.325 61.009 61.300 0.056 0.000 1.193 194 I CB 1.263 39.287 38.000 0.039 0.000 1.345 194 I HN 0.493 nan 8.210 nan 0.000 0.461 195 S N 5.075 120.791 115.700 0.027 0.000 2.531 195 S HA 0.109 4.580 4.470 0.001 0.000 0.279 195 S C 0.175 174.781 174.600 0.009 0.000 1.305 195 S CA -0.305 57.906 58.200 0.017 0.000 1.058 195 S CB -0.021 63.189 63.200 0.017 0.000 0.899 195 S HN 0.805 nan 8.310 nan 0.000 0.493 196 N N 0.955 119.660 118.700 0.008 0.000 2.629 196 N HA -0.191 4.549 4.740 0.001 0.000 0.278 196 N C -0.228 175.280 175.510 -0.005 0.000 1.102 196 N CA 0.248 53.301 53.050 0.004 0.000 0.759 196 N CB -0.912 37.577 38.487 0.004 0.000 0.911 196 N HN 0.774 nan 8.380 nan 0.000 0.553 197 A N 1.016 123.834 122.820 -0.003 0.000 2.483 197 A HA 0.467 4.787 4.320 0.001 0.000 0.238 197 A C 1.085 178.654 177.584 -0.026 0.000 1.070 197 A CA 0.691 52.718 52.037 -0.017 0.000 0.770 197 A CB 0.337 19.334 19.000 -0.005 0.000 1.008 197 A HN 0.551 nan 8.150 nan 0.000 0.497 198 T N -1.152 113.359 114.554 -0.071 0.000 2.940 198 T HA 0.443 4.793 4.350 0.001 0.000 0.288 198 T C 0.815 175.436 174.700 -0.132 0.000 1.045 198 T CA 0.167 62.203 62.100 -0.107 0.000 1.018 198 T CB 0.573 69.301 68.868 -0.232 0.000 1.151 198 T HN 1.075 nan 8.240 nan 0.000 0.529 199 Y N 0.559 120.860 120.300 0.002 0.000 2.348 199 Y HA -0.051 4.500 4.550 0.002 0.000 0.285 199 Y C 1.903 177.805 175.900 0.004 0.000 1.173 199 Y CA 1.141 59.242 58.100 0.002 0.000 1.263 199 Y CB -0.970 37.490 38.460 0.000 0.000 0.974 199 Y HN 0.591 nan 8.280 nan 0.000 0.547 200 K N 0.243 120.286 120.400 -0.595 0.000 2.283 200 K HA -0.127 4.194 4.320 0.001 0.000 0.202 200 K C 1.267 177.793 176.600 -0.122 0.000 1.048 200 K CA 1.475 57.555 56.287 -0.345 0.000 0.948 200 K CB -0.063 32.180 32.500 -0.427 0.000 0.742 200 K HN 0.409 nan 8.250 nan 0.000 0.458 201 E N 0.444 120.585 120.200 -0.097 0.000 2.479 201 E HA 0.102 4.453 4.350 0.001 0.000 0.193 201 E C -0.221 176.385 176.600 0.010 0.000 1.049 201 E CA -0.012 56.365 56.400 -0.038 0.000 0.870 201 E CB 0.292 29.966 29.700 -0.043 0.000 0.944 201 E HN 0.178 nan 8.360 nan 0.000 0.492 202 I N 1.213 121.805 120.570 0.037 0.000 2.421 202 I HA 0.343 4.514 4.170 0.001 0.000 0.291 202 I C 0.815 176.978 176.117 0.076 0.000 1.089 202 I CA -0.041 61.296 61.300 0.061 0.000 1.354 202 I CB 0.448 38.498 38.000 0.082 0.000 1.413 202 I HN 0.100 nan 8.210 nan 0.000 0.513 203 G N 5.542 114.388 108.800 0.077 0.000 2.356 203 G HA2 0.163 4.124 3.960 0.001 0.000 0.266 203 G HA3 0.163 4.124 3.960 0.001 0.000 0.266 203 G C -1.909 173.047 174.900 0.093 0.000 1.312 203 G CA -0.991 44.166 45.100 0.095 0.000 0.922 203 G HN 0.351 nan 8.290 nan 0.000 0.480 204 L N 1.007 122.299 121.223 0.116 0.000 2.268 204 L HA 0.791 5.131 4.340 0.001 0.000 0.289 204 L C -0.472 176.469 176.870 0.118 0.000 1.064 204 L CA -0.454 54.443 54.840 0.096 0.000 0.824 204 L CB 0.255 42.346 42.059 0.053 0.000 1.202 204 L HN 0.453 nan 8.230 nan 0.000 0.433 205 L N 4.539 125.829 121.223 0.112 0.000 2.334 205 L HA 0.688 5.029 4.340 0.001 0.000 0.276 205 L C -0.148 176.804 176.870 0.137 0.000 1.014 205 L CA -0.392 54.511 54.840 0.105 0.000 0.815 205 L CB 2.140 44.249 42.059 0.083 0.000 1.268 205 L HN 0.513 nan 8.230 nan 0.000 0.428 206 T N 0.590 115.201 114.554 0.096 0.000 2.886 206 T HA 0.372 4.722 4.350 0.001 0.000 0.292 206 T C -0.847 173.907 174.700 0.090 0.000 1.012 206 T CA -0.399 61.758 62.100 0.095 0.000 0.982 206 T CB 1.339 70.246 68.868 0.065 0.000 1.018 206 T HN 0.461 nan 8.240 nan 0.000 0.451 207 c N 3.097 121.772 118.600 0.126 0.000 2.341 207 c HA 0.632 5.202 4.570 0.001 0.000 0.338 207 c C 0.370 174.590 174.090 0.216 0.000 1.257 207 c CA -0.744 55.703 56.329 0.197 0.000 1.883 207 c CB -0.124 42.541 42.510 0.259 0.000 2.334 207 c HN 0.839 nan 8.230 nan 0.000 0.524 208 E N 1.112 121.499 120.200 0.311 0.000 2.293 208 E HA 0.720 5.071 4.350 0.001 0.000 0.270 208 E C -0.978 175.822 176.600 0.333 0.000 0.879 208 E CA -0.472 56.123 56.400 0.325 0.000 0.756 208 E CB 2.232 32.023 29.700 0.151 0.000 1.208 208 E HN 0.781 nan 8.360 nan 0.000 0.428 209 A N 1.633 124.647 122.820 0.323 0.000 2.520 209 A HA 0.627 4.948 4.320 0.001 0.000 0.298 209 A C -0.913 176.773 177.584 0.171 0.000 1.051 209 A CA -0.667 51.443 52.037 0.122 0.000 0.690 209 A CB 1.952 20.868 19.000 -0.140 0.000 1.281 209 A HN 0.419 nan 8.150 nan 0.000 0.402 210 T N 1.742 116.356 114.554 0.101 0.000 2.772 210 T HA 0.570 4.921 4.350 0.001 0.000 0.288 210 T C -0.777 173.995 174.700 0.121 0.000 0.994 210 T CA -0.257 61.920 62.100 0.128 0.000 0.951 210 T CB 0.935 69.833 68.868 0.050 0.000 0.933 210 T HN 0.591 nan 8.240 nan 0.000 0.447 211 V N 4.266 124.312 119.914 0.220 0.000 2.531 211 V HA 0.424 4.544 4.120 0.001 0.000 0.301 211 V C 0.329 176.538 176.094 0.193 0.000 1.034 211 V CA -1.046 61.340 62.300 0.144 0.000 0.865 211 V CB 1.400 33.252 31.823 0.049 0.000 0.995 211 V HN 0.993 nan 8.190 nan 0.000 0.424 212 N N 3.603 122.368 118.700 0.108 0.000 2.740 212 N HA -0.191 4.549 4.740 0.001 0.000 0.248 212 N C 1.117 176.692 175.510 0.108 0.000 1.062 212 N CA 1.686 54.794 53.050 0.098 0.000 0.704 212 N CB -0.905 37.644 38.487 0.103 0.000 0.968 212 N HN 1.546 nan 8.380 nan 0.000 0.547 213 G N -1.370 107.480 108.800 0.084 0.000 2.189 213 G HA2 -0.376 3.584 3.960 0.001 0.000 0.267 213 G HA3 -0.376 3.584 3.960 0.001 0.000 0.267 213 G C -0.129 174.802 174.900 0.052 0.000 0.975 213 G CA 0.746 45.880 45.100 0.056 0.000 0.644 213 G HN 0.754 nan 8.290 nan 0.000 0.537 214 H N 0.028 119.102 119.070 0.007 0.000 2.476 214 H HA 0.525 5.081 4.556 0.001 0.000 0.328 214 H C -0.240 174.994 175.328 -0.156 0.000 1.073 214 H CA -0.663 55.310 56.048 -0.126 0.000 1.229 214 H CB 1.136 30.751 29.762 -0.246 0.000 1.432 214 H HN 0.170 nan 8.280 nan 0.000 0.477 215 L N 6.666 127.514 121.223 -0.626 0.000 2.278 215 L HA 0.174 4.514 4.340 0.001 0.000 0.287 215 L C -1.107 175.568 176.870 -0.326 0.000 1.072 215 L CA -0.389 54.266 54.840 -0.308 0.000 0.819 215 L CB -0.070 41.832 42.059 -0.261 0.000 1.176 215 L HN 0.621 nan 8.230 nan 0.000 0.435 216 Y N 4.431 124.800 120.300 0.115 0.000 2.446 216 Y HA 0.513 5.063 4.550 0.001 0.000 0.338 216 Y C -0.182 175.883 175.900 0.276 0.000 1.055 216 Y CA -0.719 57.522 58.100 0.235 0.000 1.101 216 Y CB 1.737 40.403 38.460 0.343 0.000 1.221 216 Y HN 0.430 nan 8.280 nan 0.000 0.460 217 K N 0.793 121.373 120.400 0.300 0.000 2.508 217 K HA 0.726 5.047 4.320 0.001 0.000 0.260 217 K C -1.490 175.140 176.600 0.050 0.000 0.949 217 K CA -1.048 55.322 56.287 0.139 0.000 0.834 217 K CB 2.541 35.045 32.500 0.008 0.000 1.365 217 K HN 0.536 nan 8.250 nan 0.000 0.437 218 T N 1.150 115.625 114.554 -0.132 0.000 2.921 218 T HA 0.377 4.727 4.350 0.001 0.000 0.297 218 T C -0.993 173.580 174.700 -0.211 0.000 1.013 218 T CA -0.985 60.998 62.100 -0.194 0.000 0.990 218 T CB 0.914 69.501 68.868 -0.469 0.000 1.023 218 T HN 0.409 nan 8.240 nan 0.000 0.447 219 N N 1.924 120.455 118.700 -0.282 0.000 2.405 219 N HA 0.533 5.274 4.740 0.001 0.000 0.299 219 N C -1.397 173.770 175.510 -0.573 0.000 1.075 219 N CA -0.432 52.464 53.050 -0.256 0.000 0.884 219 N CB 1.778 40.207 38.487 -0.097 0.000 1.194 219 N HN 0.531 nan 8.380 nan 0.000 0.491 220 Y N 0.211 120.500 120.300 -0.018 0.000 2.545 220 Y HA 0.510 5.061 4.550 0.001 0.000 0.348 220 Y C -0.183 175.706 175.900 -0.018 0.000 1.002 220 Y CA -0.810 57.277 58.100 -0.021 0.000 1.039 220 Y CB 2.269 40.728 38.460 -0.003 0.000 1.271 220 Y HN 0.199 nan 8.280 nan 0.000 0.467 221 L N 3.095 124.387 121.223 0.116 0.000 2.372 221 L HA 0.467 4.808 4.340 0.001 0.000 0.274 221 L C -0.503 176.402 176.870 0.058 0.000 0.988 221 L CA -0.654 54.222 54.840 0.060 0.000 0.833 221 L CB 1.547 43.607 42.059 0.002 0.000 1.236 221 L HN 0.864 nan 8.230 nan 0.000 0.410 222 T N -0.404 114.191 114.554 0.069 0.000 2.910 222 T HA 0.387 4.737 4.350 0.001 0.000 0.293 222 T C -0.530 174.224 174.700 0.090 0.000 1.015 222 T CA -0.403 61.731 62.100 0.056 0.000 1.094 222 T CB 1.458 70.355 68.868 0.048 0.000 0.968 222 T HN 0.626 nan 8.240 nan 0.000 0.521 223 H N 0.420 119.450 119.070 -0.067 0.000 2.856 223 H HA 0.541 5.097 4.556 0.000 0.000 0.355 223 H C -0.763 174.574 175.328 0.015 0.000 1.079 223 H CA -0.747 55.271 56.048 -0.049 0.000 1.240 223 H CB 1.489 31.174 29.762 -0.128 0.000 1.701 223 H HN 0.717 nan 8.280 nan 0.000 0.527 224 R N 3.555 123.772 120.500 -0.473 0.000 2.428 224 R HA 0.206 4.547 4.340 0.001 0.000 0.294 224 R C -0.232 175.812 176.300 -0.428 0.000 1.000 224 R CA -0.196 55.721 56.100 -0.306 0.000 0.960 224 R CB 0.749 30.950 30.300 -0.164 0.000 1.076 224 R HN 0.978 nan 8.270 nan 0.000 0.475 225 Q N 0.000 119.719 119.800 -0.135 0.000 2.315 225 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 225 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 225 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 225 Q HN 0.000 nan 8.270 nan 0.000 0.481