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 3irq_1_A DATA FIRST_RESID 137 DATA SEQUENCE SHMEQRILKF LEELGEGKAT TAHDLSGKLG TPKKEINRVL YSLAKKGKLQ DATA SEQUENCE KEAGTPPLWK I 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 137 S HA 0.000 nan 4.470 nan 0.000 0.327 137 S C 0.000 174.635 174.600 0.059 0.000 1.055 137 S CA 0.000 58.251 58.200 0.085 0.000 1.107 137 S CB 0.000 63.247 63.200 0.078 0.000 0.593 138 H N 1.272 120.334 119.070 -0.015 0.000 2.266 138 H HA 0.250 4.806 4.556 0.001 0.000 0.308 138 H C 2.116 177.430 175.328 -0.022 0.000 1.057 138 H CA 2.093 58.132 56.048 -0.016 0.000 1.330 138 H CB -0.210 29.543 29.762 -0.016 0.000 1.400 138 H HN 0.364 nan 8.280 nan 0.000 0.503 139 M N 0.875 120.543 119.600 0.113 0.000 2.149 139 M HA -0.163 4.317 4.480 0.001 0.000 0.261 139 M C 1.904 178.199 176.300 -0.008 0.000 1.064 139 M CA 1.444 56.758 55.300 0.022 0.000 1.102 139 M CB -0.854 31.738 32.600 -0.014 0.000 1.369 139 M HN 0.422 nan 8.290 nan 0.000 0.408 140 E N -0.217 119.984 120.200 0.001 0.000 2.070 140 E HA -0.249 4.101 4.350 0.001 0.000 0.197 140 E C 2.084 178.678 176.600 -0.011 0.000 1.004 140 E CA 1.420 57.811 56.400 -0.014 0.000 0.805 140 E CB -0.179 29.521 29.700 -0.001 0.000 0.744 140 E HN 0.638 nan 8.360 nan 0.000 0.451 141 Q N 0.060 119.855 119.800 -0.007 0.000 2.137 141 Q HA -0.049 4.291 4.340 0.001 0.000 0.198 141 Q C 2.236 178.241 176.000 0.008 0.000 0.960 141 Q CA 0.564 56.362 55.803 -0.008 0.000 0.847 141 Q CB -0.019 28.700 28.738 -0.031 0.000 0.915 141 Q HN 0.187 nan 8.270 nan 0.000 0.448 142 R N 0.608 121.114 120.500 0.010 0.000 2.080 142 R HA -0.124 4.217 4.340 0.001 0.000 0.236 142 R C 2.271 178.601 176.300 0.050 0.000 1.137 142 R CA 1.374 57.492 56.100 0.031 0.000 0.943 142 R CB -0.379 29.931 30.300 0.017 0.000 0.846 142 R HN 0.265 nan 8.270 nan 0.000 0.431 143 I N 0.927 121.495 120.570 -0.003 0.000 2.286 143 I HA -0.277 3.893 4.170 0.001 0.000 0.248 143 I C 2.223 178.371 176.117 0.051 0.000 1.115 143 I CA 1.187 62.472 61.300 -0.025 0.000 1.392 143 I CB -0.247 37.690 38.000 -0.105 0.000 1.065 143 I HN 0.173 nan 8.210 nan 0.000 0.418 144 L N 0.531 121.779 121.223 0.041 0.000 2.005 144 L HA -0.203 4.137 4.340 0.001 0.000 0.207 144 L C 2.660 179.577 176.870 0.077 0.000 1.072 144 L CA 1.405 56.277 54.840 0.053 0.000 0.744 144 L CB -0.619 41.457 42.059 0.028 0.000 0.895 144 L HN 0.175 nan 8.230 nan 0.000 0.433 145 K N 0.005 120.448 120.400 0.072 0.000 2.063 145 K HA -0.252 4.069 4.320 0.001 0.000 0.208 145 K C 2.223 178.875 176.600 0.086 0.000 1.048 145 K CA 1.631 57.954 56.287 0.060 0.000 0.928 145 K CB -0.210 32.317 32.500 0.045 0.000 0.713 145 K HN 0.071 nan 8.250 nan 0.000 0.442 146 F N 1.713 121.656 119.950 -0.011 0.000 2.126 146 F HA -0.180 4.347 4.527 0.000 0.000 0.299 146 F C 1.678 177.479 175.800 0.001 0.000 1.096 146 F CA 1.418 59.414 58.000 -0.007 0.000 1.255 146 F CB -0.151 38.841 39.000 -0.013 0.000 0.997 146 F HN -0.027 nan 8.300 nan 0.000 0.479 147 L N -0.146 121.258 121.223 0.301 0.000 2.083 147 L HA -0.182 4.158 4.340 0.001 0.000 0.209 147 L C 2.432 179.340 176.870 0.063 0.000 1.083 147 L CA 1.165 56.126 54.840 0.202 0.000 0.752 147 L CB -0.803 41.355 42.059 0.166 0.000 0.899 147 L HN 0.094 nan 8.230 nan 0.000 0.433 148 E N 0.540 120.761 120.200 0.035 0.000 2.153 148 E HA -0.191 4.159 4.350 0.001 0.000 0.194 148 E C 1.523 178.097 176.600 -0.043 0.000 0.988 148 E CA 0.998 57.398 56.400 0.000 0.000 0.811 148 E CB -0.140 29.561 29.700 0.003 0.000 0.746 148 E HN 0.597 nan 8.360 nan 0.000 0.466 149 E N 0.152 120.292 120.200 -0.100 0.000 2.445 149 E HA -0.011 4.339 4.350 0.001 0.000 0.189 149 E C 1.258 177.742 176.600 -0.193 0.000 1.069 149 E CA -0.146 56.159 56.400 -0.158 0.000 0.871 149 E CB 0.232 29.796 29.700 -0.227 0.000 0.991 149 E HN 0.012 nan 8.360 nan 0.000 0.481 150 L N -0.870 120.275 121.223 -0.131 0.000 2.577 150 L HA 0.361 4.701 4.340 0.001 0.000 0.225 150 L C 0.605 177.456 176.870 -0.032 0.000 1.053 150 L CA 1.086 55.872 54.840 -0.089 0.000 0.866 150 L CB 1.076 43.120 42.059 -0.025 0.000 1.132 150 L HN 0.065 nan 8.230 nan 0.000 0.486 151 G N -0.953 107.836 108.800 -0.017 0.000 2.351 151 G HA2 -0.020 3.941 3.960 0.001 0.000 0.353 151 G HA3 -0.020 3.941 3.960 0.001 0.000 0.353 151 G C -0.194 174.711 174.900 0.010 0.000 1.358 151 G CA -0.058 45.040 45.100 -0.004 0.000 0.995 151 G HN -0.013 nan 8.290 nan 0.000 0.611 152 E N -0.401 119.804 120.200 0.009 0.000 2.030 152 E HA 0.044 4.394 4.350 0.001 0.000 0.189 152 E C 2.405 179.017 176.600 0.018 0.000 0.974 152 E CA 0.826 57.234 56.400 0.014 0.000 0.807 152 E CB -0.049 29.656 29.700 0.008 0.000 0.771 152 E HN 0.636 nan 8.360 nan 0.000 0.451 153 G N 1.140 109.948 108.800 0.014 0.000 2.920 153 G HA2 -0.070 3.890 3.960 0.001 0.000 0.208 153 G HA3 -0.070 3.890 3.960 0.001 0.000 0.208 153 G C 0.612 175.524 174.900 0.021 0.000 1.159 153 G CA -0.074 45.034 45.100 0.014 0.000 0.784 153 G HN -0.105 nan 8.290 nan 0.000 0.535 154 K N 1.066 121.483 120.400 0.028 0.000 2.298 154 K HA 0.600 4.921 4.320 0.001 0.000 0.280 154 K C -0.109 176.529 176.600 0.064 0.000 1.032 154 K CA -0.058 56.253 56.287 0.040 0.000 0.958 154 K CB 1.578 34.100 32.500 0.037 0.000 0.978 154 K HN 0.134 nan 8.250 nan 0.000 0.472 155 A N 1.695 124.559 122.820 0.072 0.000 2.469 155 A HA 0.685 5.005 4.320 0.001 0.000 0.299 155 A C -0.450 177.209 177.584 0.125 0.000 1.098 155 A CA -0.520 51.576 52.037 0.100 0.000 0.737 155 A CB 1.957 20.994 19.000 0.061 0.000 1.312 155 A HN 0.584 nan 8.150 nan 0.000 0.414 156 T N -0.553 114.104 114.554 0.171 0.000 2.864 156 T HA 0.751 5.101 4.350 0.001 0.000 0.289 156 T C -0.036 174.791 174.700 0.211 0.000 1.082 156 T CA 0.346 62.550 62.100 0.172 0.000 1.009 156 T CB 1.474 70.453 68.868 0.184 0.000 1.234 156 T HN 1.442 nan 8.240 nan 0.000 0.526 157 T N -0.042 114.616 114.554 0.174 0.000 2.943 157 T HA 0.688 5.039 4.350 0.001 0.000 0.284 157 T C 1.573 176.359 174.700 0.142 0.000 1.015 157 T CA -0.128 62.102 62.100 0.215 0.000 1.042 157 T CB 1.128 70.095 68.868 0.165 0.000 1.055 157 T HN 0.709 nan 8.240 nan 0.000 0.500 158 A N 0.704 123.616 122.820 0.153 0.000 1.877 158 A HA -0.117 4.203 4.320 0.001 0.000 0.216 158 A C 2.159 179.744 177.584 0.003 0.000 1.186 158 A CA 2.301 54.332 52.037 -0.010 0.000 0.620 158 A CB -1.717 17.293 19.000 0.016 0.000 0.822 158 A HN 1.140 nan 8.150 nan 0.000 0.443 159 H N -0.327 118.744 119.070 0.001 0.000 2.353 159 H HA -0.182 4.374 4.556 0.001 0.000 0.298 159 H C 1.908 177.218 175.328 -0.030 0.000 1.103 159 H CA 2.084 58.127 56.048 -0.009 0.000 1.293 159 H CB -0.122 29.650 29.762 0.016 0.000 1.372 159 H HN 0.485 nan 8.280 nan 0.000 0.501 160 D N 0.148 120.590 120.400 0.069 0.000 2.092 160 D HA -0.166 4.474 4.640 0.001 0.000 0.193 160 D C 2.274 178.483 176.300 -0.153 0.000 0.994 160 D CA 1.525 55.526 54.000 0.002 0.000 0.828 160 D CB -0.322 40.514 40.800 0.059 0.000 0.963 160 D HN 0.504 nan 8.370 nan 0.000 0.450 161 L N 0.006 121.089 121.223 -0.233 0.000 2.191 161 L HA -0.112 4.228 4.340 0.001 0.000 0.212 161 L C 2.634 179.326 176.870 -0.296 0.000 1.103 161 L CA 0.880 55.481 54.840 -0.399 0.000 0.769 161 L CB -0.491 41.310 42.059 -0.430 0.000 0.908 161 L HN 0.035 nan 8.230 nan 0.000 0.438 162 S N 0.084 115.636 115.700 -0.248 0.000 2.382 162 S HA -0.108 4.362 4.470 0.001 0.000 0.228 162 S C 1.862 176.331 174.600 -0.218 0.000 1.027 162 S CA 1.440 59.504 58.200 -0.227 0.000 0.991 162 S CB -0.176 62.878 63.200 -0.244 0.000 0.823 162 S HN 0.535 nan 8.310 nan 0.000 0.469 163 G N -0.376 108.277 108.800 -0.245 0.000 2.744 163 G HA2 0.076 4.036 3.960 0.001 0.000 0.211 163 G HA3 0.076 4.036 3.960 0.001 0.000 0.211 163 G C 1.382 176.224 174.900 -0.097 0.000 1.146 163 G CA 0.023 45.024 45.100 -0.166 0.000 0.787 163 G HN 0.413 nan 8.290 nan 0.000 0.534 164 K N -0.274 120.055 120.400 -0.119 0.000 2.426 164 K HA 0.386 4.706 4.320 0.001 0.000 0.193 164 K C 1.470 178.040 176.600 -0.049 0.000 1.028 164 K CA 0.276 56.534 56.287 -0.048 0.000 1.047 164 K CB 0.069 32.523 32.500 -0.077 0.000 0.821 164 K HN 0.279 nan 8.250 nan 0.000 0.513 165 L N -2.264 118.897 121.223 -0.105 0.000 3.217 165 L HA 0.282 4.623 4.340 0.001 0.000 0.288 165 L C 0.716 177.549 176.870 -0.062 0.000 1.202 165 L CA 0.101 54.895 54.840 -0.075 0.000 1.027 165 L CB 1.003 42.989 42.059 -0.121 0.000 1.427 165 L HN 0.202 nan 8.230 nan 0.000 0.600 166 G N 1.665 110.422 108.800 -0.072 0.000 2.225 166 G HA2 -0.258 3.702 3.960 0.001 0.000 0.267 166 G HA3 -0.258 3.702 3.960 0.001 0.000 0.267 166 G C 0.109 174.972 174.900 -0.062 0.000 1.024 166 G CA 0.767 45.831 45.100 -0.059 0.000 0.784 166 G HN 0.306 nan 8.290 nan 0.000 0.507 167 T N 0.717 115.222 114.554 -0.081 0.000 2.829 167 T HA 0.587 4.937 4.350 0.001 0.000 0.280 167 T C -2.431 172.219 174.700 -0.082 0.000 0.999 167 T CA -1.396 60.660 62.100 -0.073 0.000 0.983 167 T CB 2.638 71.462 68.868 -0.074 0.000 0.968 167 T HN -0.005 nan 8.240 nan 0.000 0.446 168 P HA 0.019 nan 4.420 nan 0.000 0.264 168 P C 0.724 177.988 177.300 -0.060 0.000 1.173 168 P CA -0.006 63.062 63.100 -0.054 0.000 0.761 168 P CB 0.734 32.413 31.700 -0.037 0.000 0.794 169 K N 3.100 123.472 120.400 -0.046 0.000 2.103 169 K HA -0.140 4.181 4.320 0.001 0.000 0.204 169 K C 1.510 178.104 176.600 -0.011 0.000 1.052 169 K CA 1.121 57.389 56.287 -0.032 0.000 0.945 169 K CB -0.017 32.493 32.500 0.017 0.000 0.722 169 K HN 0.198 nan 8.250 nan 0.000 0.443 170 K N 0.839 121.238 120.400 -0.001 0.000 2.211 170 K HA -0.209 4.111 4.320 0.001 0.000 0.204 170 K C 1.855 178.450 176.600 -0.009 0.000 1.047 170 K CA 1.442 57.732 56.287 0.005 0.000 0.935 170 K CB -0.065 32.435 32.500 0.001 0.000 0.728 170 K HN 0.432 nan 8.250 nan 0.000 0.452 171 E N 0.430 120.613 120.200 -0.028 0.000 2.086 171 E HA -0.083 4.268 4.350 0.001 0.000 0.190 171 E C 1.936 178.499 176.600 -0.063 0.000 0.975 171 E CA 0.262 56.638 56.400 -0.041 0.000 0.813 171 E CB 0.216 29.888 29.700 -0.047 0.000 0.768 171 E HN -0.000 nan 8.360 nan 0.000 0.457 172 I N 2.162 122.679 120.570 -0.089 0.000 2.127 172 I HA -0.282 3.888 4.170 0.001 0.000 0.241 172 I C 2.062 178.068 176.117 -0.184 0.000 1.075 172 I CA 1.232 62.441 61.300 -0.152 0.000 1.334 172 I CB -1.608 36.287 38.000 -0.175 0.000 1.040 172 I HN 0.206 nan 8.210 nan 0.000 0.405 173 N N 0.803 119.449 118.700 -0.090 0.000 2.104 173 N HA -0.213 4.527 4.740 0.001 0.000 0.190 173 N C 1.984 177.571 175.510 0.128 0.000 1.024 173 N CA 1.093 54.158 53.050 0.025 0.000 0.853 173 N CB -0.443 38.172 38.487 0.214 0.000 1.008 173 N HN 0.380 nan 8.380 nan 0.000 0.424 174 R N 0.706 121.236 120.500 0.051 0.000 2.091 174 R HA -0.068 4.273 4.340 0.001 0.000 0.238 174 R C 1.583 177.893 176.300 0.016 0.000 1.136 174 R CA 1.255 57.383 56.100 0.046 0.000 0.959 174 R CB -0.057 30.246 30.300 0.005 0.000 0.856 174 R HN 0.021 nan 8.270 nan 0.000 0.437 175 V N 0.978 120.857 119.914 -0.058 0.000 2.788 175 V HA -0.121 3.999 4.120 0.001 0.000 0.251 175 V C 2.252 178.241 176.094 -0.175 0.000 1.068 175 V CA 0.993 63.240 62.300 -0.088 0.000 1.090 175 V CB -0.206 31.558 31.823 -0.097 0.000 0.710 175 V HN 0.293 nan 8.190 nan 0.000 0.467 176 L N -1.218 119.798 121.223 -0.344 0.000 2.005 176 L HA -0.152 4.188 4.340 0.001 0.000 0.207 176 L C 2.512 179.071 176.870 -0.519 0.000 1.072 176 L CA 1.951 56.338 54.840 -0.755 0.000 0.744 176 L CB -0.581 40.523 42.059 -1.590 0.000 0.895 176 L HN 0.272 nan 8.230 nan 0.000 0.433 177 Y N -1.064 119.118 120.300 -0.197 0.000 2.352 177 Y HA -0.221 4.329 4.550 0.001 0.000 0.292 177 Y C 3.009 178.945 175.900 0.058 0.000 1.136 177 Y CA 1.443 59.599 58.100 0.094 0.000 1.227 177 Y CB -0.304 38.230 38.460 0.124 0.000 0.991 177 Y HN 0.147 nan 8.280 nan 0.000 0.545 178 S N 0.056 115.833 115.700 0.128 0.000 2.368 178 S HA -0.147 4.323 4.470 0.001 0.000 0.224 178 S C 1.954 176.588 174.600 0.056 0.000 1.029 178 S CA 1.036 59.282 58.200 0.078 0.000 0.988 178 S CB -0.461 62.761 63.200 0.037 0.000 0.838 178 S HN 0.462 nan 8.310 nan 0.000 0.462 179 L N 1.027 122.261 121.223 0.018 0.000 2.265 179 L HA -0.039 4.302 4.340 0.001 0.000 0.215 179 L C 2.822 179.735 176.870 0.070 0.000 1.117 179 L CA 0.947 55.800 54.840 0.022 0.000 0.782 179 L CB -0.591 41.456 42.059 -0.019 0.000 0.914 179 L HN 0.427 nan 8.230 nan 0.000 0.441 180 A N 0.061 122.952 122.820 0.119 0.000 1.898 180 A HA -0.182 4.138 4.320 0.001 0.000 0.216 180 A C 2.216 179.869 177.584 0.115 0.000 1.181 180 A CA 1.254 53.386 52.037 0.157 0.000 0.620 180 A CB -0.262 18.887 19.000 0.247 0.000 0.819 180 A HN 0.273 nan 8.150 nan 0.000 0.442 181 K N -0.356 120.111 120.400 0.112 0.000 2.519 181 K HA -0.058 4.262 4.320 0.001 0.000 0.196 181 K C 0.956 177.592 176.600 0.060 0.000 1.041 181 K CA 1.052 57.389 56.287 0.084 0.000 0.954 181 K CB -0.022 32.526 32.500 0.080 0.000 0.774 181 K HN 0.452 nan 8.250 nan 0.000 0.480 182 K N -1.254 119.179 120.400 0.056 0.000 2.402 182 K HA 0.116 4.436 4.320 0.001 0.000 0.204 182 K C 0.745 177.369 176.600 0.040 0.000 1.056 182 K CA 0.460 56.772 56.287 0.042 0.000 1.069 182 K CB 1.396 33.917 32.500 0.035 0.000 0.888 182 K HN 0.182 nan 8.250 nan 0.000 0.546 183 G N 2.486 111.315 108.800 0.049 0.000 2.148 183 G HA2 -0.324 3.636 3.960 0.001 0.000 0.254 183 G HA3 -0.324 3.636 3.960 0.001 0.000 0.254 183 G C 0.748 175.673 174.900 0.043 0.000 0.981 183 G CA 0.693 45.819 45.100 0.044 0.000 0.670 183 G HN 0.286 nan 8.290 nan 0.000 0.528 184 K N -0.967 119.461 120.400 0.047 0.000 2.186 184 K HA 0.339 4.659 4.320 0.001 0.000 0.202 184 K C 1.114 177.749 176.600 0.059 0.000 1.052 184 K CA 0.514 56.827 56.287 0.043 0.000 0.965 184 K CB 0.306 32.826 32.500 0.033 0.000 0.746 184 K HN 0.387 nan 8.250 nan 0.000 0.457 185 L N 0.948 122.222 121.223 0.084 0.000 2.342 185 L HA 0.326 4.666 4.340 0.001 0.000 0.271 185 L C -0.702 176.251 176.870 0.139 0.000 1.008 185 L CA -0.778 54.143 54.840 0.134 0.000 0.818 185 L CB 2.061 44.230 42.059 0.182 0.000 1.296 185 L HN 0.024 nan 8.230 nan 0.000 0.427 186 Q N 3.243 123.115 119.800 0.120 0.000 2.331 186 Q HA 0.313 4.653 4.340 0.001 0.000 0.267 186 Q C -1.129 174.819 176.000 -0.087 0.000 1.006 186 Q CA -0.689 55.130 55.803 0.026 0.000 0.818 186 Q CB 2.154 30.895 28.738 0.004 0.000 1.276 186 Q HN 0.418 nan 8.270 nan 0.000 0.450 187 K N 3.532 123.770 120.400 -0.270 0.000 2.156 187 K HA 0.301 4.621 4.320 0.001 0.000 0.271 187 K C -1.070 175.267 176.600 -0.438 0.000 0.995 187 K CA -0.266 55.602 56.287 -0.698 0.000 0.890 187 K CB 1.024 32.949 32.500 -0.958 0.000 1.073 187 K HN 0.606 nan 8.250 nan 0.000 0.454 188 E N 2.444 122.364 120.200 -0.466 0.000 2.224 188 E HA 0.290 4.641 4.350 0.001 0.000 0.265 188 E C -0.832 175.621 176.600 -0.246 0.000 0.878 188 E CA -0.968 55.272 56.400 -0.266 0.000 0.759 188 E CB 1.903 31.496 29.700 -0.178 0.000 1.164 188 E HN 0.761 nan 8.360 nan 0.000 0.414 189 A N 2.407 125.129 122.820 -0.163 0.000 2.536 189 A HA 0.529 4.850 4.320 0.001 0.000 0.234 189 A C 0.656 178.184 177.584 -0.093 0.000 1.076 189 A CA 1.034 53.000 52.037 -0.118 0.000 0.769 189 A CB 0.158 19.115 19.000 -0.073 0.000 1.020 189 A HN 0.790 nan 8.150 nan 0.000 0.508 190 G N -1.452 107.310 108.800 -0.063 0.000 2.361 190 G HA2 0.488 4.449 3.960 0.001 0.000 0.305 190 G HA3 0.488 4.449 3.960 0.001 0.000 0.305 190 G C -0.601 174.291 174.900 -0.014 0.000 1.367 190 G CA 0.106 45.184 45.100 -0.037 0.000 0.951 190 G HN 1.608 nan 8.290 nan 0.000 0.615 191 T N 1.669 116.222 114.554 -0.001 0.000 3.009 191 T HA 0.695 5.045 4.350 0.001 0.000 0.346 191 T C -2.100 172.610 174.700 0.015 0.000 1.092 191 T CA -0.684 61.425 62.100 0.014 0.000 1.080 191 T CB 0.579 69.454 68.868 0.012 0.000 1.037 191 T HN 0.594 nan 8.240 nan 0.000 0.487 192 P HA 0.556 nan 4.420 nan 0.000 0.278 192 P C -2.827 174.497 177.300 0.039 0.000 1.266 192 P CA -1.748 61.389 63.100 0.061 0.000 0.807 192 P CB -0.105 31.651 31.700 0.094 0.000 1.094 193 P HA 0.168 nan 4.420 nan 0.000 0.272 193 P C -0.698 176.510 177.300 -0.153 0.000 1.223 193 P CA 0.151 63.185 63.100 -0.110 0.000 0.784 193 P CB 0.407 32.011 31.700 -0.160 0.000 0.923 194 L N 1.864 122.906 121.223 -0.301 0.000 2.331 194 L HA 0.528 4.868 4.340 0.001 0.000 0.275 194 L C -0.582 176.028 176.870 -0.433 0.000 1.022 194 L CA -0.490 54.235 54.840 -0.191 0.000 0.812 194 L CB 1.094 43.099 42.059 -0.089 0.000 1.257 194 L HN 0.386 nan 8.230 nan 0.000 0.435 195 W N 2.458 123.737 121.300 -0.034 0.000 2.739 195 W HA 0.599 5.259 4.660 0.000 0.000 0.331 195 W C -0.167 176.343 176.519 -0.015 0.000 1.049 195 W CA -0.493 56.823 57.345 -0.048 0.000 1.234 195 W CB 1.725 31.139 29.460 -0.077 0.000 1.404 195 W HN 0.384 nan 8.180 nan 0.000 0.477 196 K N 1.060 121.569 120.400 0.181 0.000 2.175 196 K HA 0.679 5.000 4.320 0.001 0.000 0.257 196 K C 0.167 176.834 176.600 0.112 0.000 1.026 196 K CA -0.955 55.406 56.287 0.124 0.000 0.866 196 K CB 0.921 33.459 32.500 0.063 0.000 1.474 196 K HN 0.368 nan 8.250 nan 0.000 0.442 197 I N 0.000 120.615 120.570 0.076 0.000 2.984 197 I HA 0.000 4.170 4.170 0.001 0.000 0.288 197 I CA 0.000 61.337 61.300 0.061 0.000 1.566 197 I CB 0.000 38.023 38.000 0.039 0.000 1.214 197 I HN 0.000 nan 8.210 nan 0.000 0.494