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_C DATA FIRST_RESID 136 DATA SEQUENCE GSHMEQRILK FLEELGEGKA TTAHDLSGKL GTPKKEINRV LYSLAKKGKL DATA SEQUENCE QKEAGTPPLW KIAV 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 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 136 G C 0.000 174.978 174.900 0.130 0.000 0.946 136 G CA 0.000 45.214 45.100 0.190 0.000 0.502 137 S N -0.042 115.679 115.700 0.034 0.000 2.561 137 S HA 0.074 4.544 4.470 0.000 0.000 0.225 137 S C 1.878 176.391 174.600 -0.145 0.000 0.977 137 S CA 1.662 59.802 58.200 -0.099 0.000 0.926 137 S CB -0.389 62.710 63.200 -0.169 0.000 0.769 137 S HN 0.529 nan 8.310 nan 0.000 0.533 138 H N 0.668 119.730 119.070 -0.014 0.000 2.284 138 H HA 0.139 4.695 4.556 0.000 0.000 0.304 138 H C 2.243 177.560 175.328 -0.020 0.000 1.069 138 H CA 1.458 57.498 56.048 -0.014 0.000 1.327 138 H CB -0.390 29.363 29.762 -0.015 0.000 1.387 138 H HN 0.275 nan 8.280 nan 0.000 0.498 139 M N 0.997 120.682 119.600 0.142 0.000 2.108 139 M HA -0.163 4.317 4.480 0.000 0.000 0.261 139 M C 1.916 178.221 176.300 0.008 0.000 1.066 139 M CA 1.443 56.766 55.300 0.039 0.000 1.107 139 M CB -0.843 31.760 32.600 0.005 0.000 1.356 139 M HN 0.427 nan 8.290 nan 0.000 0.406 140 E N -0.349 119.856 120.200 0.008 0.000 2.187 140 E HA -0.241 4.109 4.350 0.000 0.000 0.199 140 E C 2.093 178.691 176.600 -0.004 0.000 1.004 140 E CA 1.065 57.458 56.400 -0.012 0.000 0.813 140 E CB -0.004 29.688 29.700 -0.014 0.000 0.736 140 E HN 0.539 nan 8.360 nan 0.000 0.468 141 Q N 0.027 119.829 119.800 0.004 0.000 2.089 141 Q HA -0.002 4.338 4.340 0.000 0.000 0.195 141 Q C 2.126 178.144 176.000 0.030 0.000 0.963 141 Q CA 0.787 56.597 55.803 0.012 0.000 0.834 141 Q CB -0.254 28.486 28.738 0.004 0.000 0.906 141 Q HN 0.272 nan 8.270 nan 0.000 0.452 142 R N 0.353 120.873 120.500 0.033 0.000 2.117 142 R HA -0.084 4.256 4.340 0.000 0.000 0.243 142 R C 2.325 178.661 176.300 0.060 0.000 1.143 142 R CA 1.225 57.351 56.100 0.044 0.000 0.968 142 R CB -0.385 29.928 30.300 0.022 0.000 0.863 142 R HN 0.254 nan 8.270 nan 0.000 0.444 143 I N 0.535 121.117 120.570 0.019 0.000 2.277 143 I HA -0.213 3.957 4.170 0.000 0.000 0.243 143 I C 2.281 178.448 176.117 0.084 0.000 1.094 143 I CA 0.915 62.224 61.300 0.014 0.000 1.393 143 I CB -0.183 37.774 38.000 -0.071 0.000 1.078 143 I HN 0.091 nan 8.210 nan 0.000 0.417 144 L N 0.856 122.109 121.223 0.050 0.000 2.079 144 L HA -0.243 4.097 4.340 0.000 0.000 0.210 144 L C 2.616 179.528 176.870 0.070 0.000 1.081 144 L CA 1.476 56.349 54.840 0.055 0.000 0.752 144 L CB -0.470 41.607 42.059 0.029 0.000 0.896 144 L HN 0.245 nan 8.230 nan 0.000 0.433 145 K N -0.060 120.386 120.400 0.077 0.000 2.062 145 K HA -0.221 4.099 4.320 0.000 0.000 0.205 145 K C 2.179 178.833 176.600 0.089 0.000 1.051 145 K CA 1.336 57.663 56.287 0.067 0.000 0.941 145 K CB -0.199 32.337 32.500 0.060 0.000 0.719 145 K HN 0.088 nan 8.250 nan 0.000 0.440 146 F N 1.591 121.537 119.950 -0.007 0.000 2.216 146 F HA -0.104 4.423 4.527 0.000 0.000 0.300 146 F C 1.496 177.296 175.800 0.001 0.000 1.085 146 F CA 1.253 59.249 58.000 -0.006 0.000 1.326 146 F CB 0.067 39.059 39.000 -0.013 0.000 1.027 146 F HN -0.014 nan 8.300 nan 0.000 0.497 147 L N -0.272 121.086 121.223 0.225 0.000 2.240 147 L HA -0.107 4.233 4.340 0.000 0.000 0.211 147 L C 2.378 179.268 176.870 0.033 0.000 1.106 147 L CA 1.191 56.118 54.840 0.145 0.000 0.793 147 L CB -0.697 41.451 42.059 0.149 0.000 0.927 147 L HN 0.218 nan 8.230 nan 0.000 0.446 148 E N 0.984 121.191 120.200 0.012 0.000 2.028 148 E HA -0.238 4.112 4.350 0.000 0.000 0.191 148 E C 1.837 178.405 176.600 -0.053 0.000 0.988 148 E CA 1.314 57.707 56.400 -0.012 0.000 0.799 148 E CB 0.073 29.770 29.700 -0.006 0.000 0.755 148 E HN 0.475 nan 8.360 nan 0.000 0.447 149 E N 0.261 120.398 120.200 -0.104 0.000 2.333 149 E HA -0.180 4.170 4.350 0.000 0.000 0.198 149 E C 1.915 178.419 176.600 -0.161 0.000 1.007 149 E CA 0.281 56.596 56.400 -0.142 0.000 0.845 149 E CB -0.051 29.527 29.700 -0.203 0.000 0.766 149 E HN 0.219 nan 8.360 nan 0.000 0.507 150 L N -0.038 121.084 121.223 -0.168 0.000 2.549 150 L HA 0.001 4.341 4.340 0.000 0.000 0.229 150 L C 0.907 177.743 176.870 -0.056 0.000 1.158 150 L CA 1.697 56.463 54.840 -0.122 0.000 0.842 150 L CB -0.618 41.406 42.059 -0.058 0.000 0.952 150 L HN 0.183 nan 8.230 nan 0.000 0.452 151 G N -0.306 108.466 108.800 -0.047 0.000 2.512 151 G HA2 -0.233 3.727 3.960 0.000 0.000 0.210 151 G HA3 -0.233 3.727 3.960 0.000 0.000 0.210 151 G C -0.512 174.382 174.900 -0.010 0.000 1.295 151 G CA -0.057 45.027 45.100 -0.026 0.000 0.934 151 G HN 0.385 nan 8.290 nan 0.000 0.554 152 E N 0.567 120.764 120.200 -0.005 0.000 2.155 152 E HA 0.500 4.850 4.350 0.000 0.000 0.264 152 E C 0.994 177.597 176.600 0.005 0.000 0.886 152 E CA 0.220 56.621 56.400 0.002 0.000 0.752 152 E CB 0.501 30.201 29.700 -0.000 0.000 1.133 152 E HN 2.381 nan 8.360 nan 0.000 0.414 153 G N 4.401 113.207 108.800 0.010 0.000 2.217 153 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 153 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 153 G C -0.064 174.844 174.900 0.014 0.000 0.990 153 G CA -0.123 44.982 45.100 0.009 0.000 0.627 153 G HN 0.447 nan 8.290 nan 0.000 0.522 154 K N 1.408 121.819 120.400 0.018 0.000 2.349 154 K HA 0.678 4.998 4.320 0.000 0.000 0.288 154 K C 0.415 177.045 176.600 0.050 0.000 1.058 154 K CA 0.600 56.903 56.287 0.026 0.000 0.953 154 K CB 1.289 33.799 32.500 0.018 0.000 0.997 154 K HN 0.742 nan 8.250 nan 0.000 0.477 155 A N 2.514 125.367 122.820 0.056 0.000 2.325 155 A HA 0.629 4.950 4.320 0.000 0.000 0.333 155 A C -0.042 177.613 177.584 0.118 0.000 1.155 155 A CA -0.452 51.637 52.037 0.087 0.000 0.814 155 A CB 1.408 20.435 19.000 0.045 0.000 1.206 155 A HN 0.584 nan 8.150 nan 0.000 0.482 156 T N -0.327 114.336 114.554 0.182 0.000 2.907 156 T HA 0.713 5.063 4.350 0.000 0.000 0.290 156 T C 0.307 175.156 174.700 0.249 0.000 1.066 156 T CA 0.275 62.493 62.100 0.197 0.000 1.012 156 T CB 1.309 70.322 68.868 0.241 0.000 1.184 156 T HN 1.182 nan 8.240 nan 0.000 0.522 157 T N -0.219 114.460 114.554 0.209 0.000 2.897 157 T HA 0.660 5.010 4.350 0.000 0.000 0.278 157 T C 1.522 176.330 174.700 0.179 0.000 0.981 157 T CA -0.096 62.154 62.100 0.250 0.000 0.973 157 T CB 0.881 69.865 68.868 0.193 0.000 1.092 157 T HN 0.626 nan 8.240 nan 0.000 0.543 158 A N -0.172 122.758 122.820 0.184 0.000 1.968 158 A HA -0.001 4.320 4.320 0.000 0.000 0.217 158 A C 2.172 179.780 177.584 0.040 0.000 1.169 158 A CA 1.788 53.842 52.037 0.029 0.000 0.638 158 A CB -1.456 17.580 19.000 0.059 0.000 0.812 158 A HN 1.078 nan 8.150 nan 0.000 0.446 159 H N 0.049 119.130 119.070 0.018 0.000 2.353 159 H HA -0.130 4.426 4.556 0.000 0.000 0.300 159 H C 1.876 177.191 175.328 -0.022 0.000 1.090 159 H CA 1.936 57.985 56.048 0.002 0.000 1.327 159 H CB -0.137 29.640 29.762 0.025 0.000 1.383 159 H HN 0.451 nan 8.280 nan 0.000 0.508 160 D N 0.022 120.421 120.400 -0.000 0.000 2.092 160 D HA -0.167 4.473 4.640 0.000 0.000 0.193 160 D C 2.388 178.567 176.300 -0.202 0.000 0.994 160 D CA 1.424 55.384 54.000 -0.066 0.000 0.828 160 D CB -0.381 40.447 40.800 0.048 0.000 0.963 160 D HN 0.456 nan 8.370 nan 0.000 0.450 161 L N 0.032 121.103 121.223 -0.253 0.000 2.079 161 L HA -0.188 4.152 4.340 0.000 0.000 0.210 161 L C 2.686 179.361 176.870 -0.326 0.000 1.081 161 L CA 1.282 55.865 54.840 -0.428 0.000 0.752 161 L CB -0.651 41.183 42.059 -0.374 0.000 0.896 161 L HN 0.067 nan 8.230 nan 0.000 0.433 162 S N -0.098 115.455 115.700 -0.244 0.000 2.374 162 S HA -0.179 4.292 4.470 0.000 0.000 0.227 162 S C 1.927 176.401 174.600 -0.209 0.000 1.037 162 S CA 1.611 59.687 58.200 -0.207 0.000 1.024 162 S CB -0.411 62.675 63.200 -0.190 0.000 0.861 162 S HN 0.556 nan 8.310 nan 0.000 0.456 163 G N 1.767 110.420 108.800 -0.245 0.000 2.454 163 G HA2 -0.106 3.854 3.960 0.000 0.000 0.214 163 G HA3 -0.106 3.854 3.960 0.000 0.000 0.214 163 G C 1.486 176.304 174.900 -0.137 0.000 1.217 163 G CA 0.571 45.563 45.100 -0.181 0.000 0.799 163 G HN 0.412 nan 8.290 nan 0.000 0.538 164 K N 0.400 120.704 120.400 -0.160 0.000 2.127 164 K HA -0.027 4.293 4.320 0.000 0.000 0.208 164 K C 2.218 178.749 176.600 -0.115 0.000 1.047 164 K CA 0.831 57.051 56.287 -0.111 0.000 0.927 164 K CB -0.469 31.913 32.500 -0.197 0.000 0.716 164 K HN 0.365 nan 8.250 nan 0.000 0.450 165 L N -0.467 120.646 121.223 -0.184 0.000 2.640 165 L HA 0.170 4.511 4.340 0.000 0.000 0.230 165 L C 0.827 177.641 176.870 -0.094 0.000 1.123 165 L CA 0.166 54.926 54.840 -0.133 0.000 0.900 165 L CB -0.117 41.837 42.059 -0.176 0.000 1.146 165 L HN 0.271 nan 8.230 nan 0.000 0.484 166 G N 1.502 110.245 108.800 -0.094 0.000 2.305 166 G HA2 -0.257 3.703 3.960 0.000 0.000 0.287 166 G HA3 -0.257 3.703 3.960 0.000 0.000 0.287 166 G C 0.117 174.974 174.900 -0.071 0.000 1.036 166 G CA 0.655 45.712 45.100 -0.072 0.000 0.887 166 G HN 0.309 nan 8.290 nan 0.000 0.505 167 T N 0.773 115.274 114.554 -0.089 0.000 2.863 167 T HA 0.572 4.922 4.350 0.000 0.000 0.285 167 T C -2.497 172.158 174.700 -0.076 0.000 1.009 167 T CA -1.089 60.964 62.100 -0.079 0.000 0.989 167 T CB 2.548 71.363 68.868 -0.088 0.000 1.004 167 T HN -0.009 nan 8.240 nan 0.000 0.455 168 P HA 0.079 nan 4.420 nan 0.000 0.264 168 P C 0.745 178.021 177.300 -0.040 0.000 1.183 168 P CA -0.013 63.063 63.100 -0.039 0.000 0.763 168 P CB 0.611 32.294 31.700 -0.028 0.000 0.807 169 K N 4.214 124.602 120.400 -0.020 0.000 2.113 169 K HA -0.257 4.063 4.320 0.000 0.000 0.208 169 K C 1.802 178.402 176.600 -0.001 0.000 1.047 169 K CA 1.750 58.035 56.287 -0.004 0.000 0.928 169 K CB -0.077 32.458 32.500 0.058 0.000 0.716 169 K HN 0.274 nan 8.250 nan 0.000 0.446 170 K N 0.941 121.344 120.400 0.004 0.000 2.009 170 K HA -0.247 4.073 4.320 0.000 0.000 0.210 170 K C 2.042 178.637 176.600 -0.008 0.000 1.049 170 K CA 2.091 58.382 56.287 0.006 0.000 0.929 170 K CB -0.128 32.374 32.500 0.003 0.000 0.714 170 K HN 0.226 nan 8.250 nan 0.000 0.440 171 E N 0.180 120.365 120.200 -0.024 0.000 2.110 171 E HA -0.177 4.174 4.350 0.000 0.000 0.193 171 E C 1.975 178.541 176.600 -0.057 0.000 0.988 171 E CA 0.986 57.365 56.400 -0.035 0.000 0.804 171 E CB 0.077 29.753 29.700 -0.041 0.000 0.745 171 E HN 0.295 nan 8.360 nan 0.000 0.458 172 I N 1.751 122.274 120.570 -0.077 0.000 2.127 172 I HA -0.277 3.893 4.170 0.000 0.000 0.241 172 I C 2.100 178.120 176.117 -0.162 0.000 1.075 172 I CA 1.219 62.440 61.300 -0.131 0.000 1.334 172 I CB -1.302 36.612 38.000 -0.142 0.000 1.040 172 I HN 0.225 nan 8.210 nan 0.000 0.405 173 N N 0.778 119.432 118.700 -0.078 0.000 2.188 173 N HA -0.190 4.550 4.740 0.000 0.000 0.184 173 N C 1.956 177.518 175.510 0.087 0.000 1.018 173 N CA 0.911 53.966 53.050 0.008 0.000 0.858 173 N CB -0.377 38.211 38.487 0.169 0.000 0.989 173 N HN 0.357 nan 8.380 nan 0.000 0.426 174 R N 0.902 121.425 120.500 0.038 0.000 2.096 174 R HA -0.101 4.239 4.340 0.000 0.000 0.240 174 R C 1.705 178.015 176.300 0.016 0.000 1.139 174 R CA 1.487 57.611 56.100 0.040 0.000 0.952 174 R CB -0.174 30.131 30.300 0.008 0.000 0.854 174 R HN -0.000 nan 8.270 nan 0.000 0.436 175 V N 1.199 121.082 119.914 -0.053 0.000 2.548 175 V HA -0.174 3.946 4.120 0.000 0.000 0.249 175 V C 2.400 178.395 176.094 -0.166 0.000 1.055 175 V CA 1.313 63.563 62.300 -0.082 0.000 1.065 175 V CB -0.377 31.391 31.823 -0.092 0.000 0.681 175 V HN 0.304 nan 8.190 nan 0.000 0.462 176 L N -1.188 119.831 121.223 -0.340 0.000 1.994 176 L HA -0.196 4.144 4.340 0.000 0.000 0.208 176 L C 2.559 179.116 176.870 -0.521 0.000 1.071 176 L CA 2.066 56.453 54.840 -0.754 0.000 0.745 176 L CB -0.651 40.462 42.059 -1.577 0.000 0.892 176 L HN 0.274 nan 8.230 nan 0.000 0.431 177 Y N -1.056 119.125 120.300 -0.198 0.000 2.352 177 Y HA -0.230 4.320 4.550 0.000 0.000 0.292 177 Y C 3.014 178.950 175.900 0.059 0.000 1.136 177 Y CA 1.468 59.623 58.100 0.091 0.000 1.227 177 Y CB -0.327 38.206 38.460 0.122 0.000 0.991 177 Y HN 0.157 nan 8.280 nan 0.000 0.545 178 S N 0.030 115.808 115.700 0.130 0.000 2.355 178 S HA -0.151 4.319 4.470 0.000 0.000 0.222 178 S C 1.981 176.615 174.600 0.057 0.000 1.031 178 S CA 1.110 59.358 58.200 0.080 0.000 0.993 178 S CB -0.457 62.767 63.200 0.040 0.000 0.859 178 S HN 0.449 nan 8.310 nan 0.000 0.453 179 L N 1.051 122.285 121.223 0.018 0.000 2.093 179 L HA -0.035 4.305 4.340 0.000 0.000 0.208 179 L C 2.947 179.858 176.870 0.069 0.000 1.085 179 L CA 1.085 55.938 54.840 0.022 0.000 0.755 179 L CB -0.695 41.353 42.059 -0.019 0.000 0.904 179 L HN 0.426 nan 8.230 nan 0.000 0.435 180 A N 0.358 123.251 122.820 0.121 0.000 1.908 180 A HA -0.232 4.088 4.320 0.000 0.000 0.218 180 A C 2.297 179.955 177.584 0.123 0.000 1.181 180 A CA 1.716 53.856 52.037 0.172 0.000 0.627 180 A CB -0.333 18.839 19.000 0.287 0.000 0.818 180 A HN 0.340 nan 8.150 nan 0.000 0.445 181 K N -0.045 120.427 120.400 0.120 0.000 2.097 181 K HA -0.107 4.213 4.320 0.000 0.000 0.206 181 K C 1.401 178.039 176.600 0.064 0.000 1.049 181 K CA 1.457 57.799 56.287 0.091 0.000 0.933 181 K CB -0.154 32.400 32.500 0.089 0.000 0.717 181 K HN 0.402 nan 8.250 nan 0.000 0.442 182 K N 0.139 120.573 120.400 0.057 0.000 2.569 182 K HA 0.021 4.341 4.320 0.000 0.000 0.193 182 K C 0.848 177.471 176.600 0.039 0.000 1.026 182 K CA 0.472 56.783 56.287 0.040 0.000 1.093 182 K CB 0.171 32.689 32.500 0.031 0.000 0.849 182 K HN 0.374 nan 8.250 nan 0.000 0.509 183 G N 2.109 110.938 108.800 0.048 0.000 2.186 183 G HA2 -0.358 3.602 3.960 0.000 0.000 0.266 183 G HA3 -0.358 3.602 3.960 0.000 0.000 0.266 183 G C 0.819 175.744 174.900 0.042 0.000 0.982 183 G CA 1.014 46.140 45.100 0.043 0.000 0.670 183 G HN 0.396 nan 8.290 nan 0.000 0.533 184 K N -1.075 119.352 120.400 0.045 0.000 2.186 184 K HA 0.332 4.652 4.320 0.000 0.000 0.202 184 K C 1.142 177.778 176.600 0.059 0.000 1.052 184 K CA 0.480 56.792 56.287 0.042 0.000 0.965 184 K CB 0.289 32.808 32.500 0.031 0.000 0.746 184 K HN 0.386 nan 8.250 nan 0.000 0.457 185 L N 0.868 122.142 121.223 0.086 0.000 2.342 185 L HA 0.337 4.677 4.340 0.000 0.000 0.271 185 L C -0.691 176.265 176.870 0.143 0.000 1.008 185 L CA -0.797 54.125 54.840 0.137 0.000 0.818 185 L CB 2.063 44.235 42.059 0.188 0.000 1.296 185 L HN 0.022 nan 8.230 nan 0.000 0.427 186 Q N 2.974 122.850 119.800 0.126 0.000 2.340 186 Q HA 0.366 4.707 4.340 0.000 0.000 0.268 186 Q C -1.284 174.668 176.000 -0.079 0.000 1.031 186 Q CA -0.753 55.069 55.803 0.031 0.000 0.804 186 Q CB 2.413 31.155 28.738 0.007 0.000 1.286 186 Q HN 0.471 nan 8.270 nan 0.000 0.448 187 K N 2.724 122.964 120.400 -0.266 0.000 2.244 187 K HA 0.325 4.645 4.320 0.000 0.000 0.260 187 K C -1.100 175.241 176.600 -0.432 0.000 0.951 187 K CA -0.518 55.364 56.287 -0.675 0.000 0.826 187 K CB 1.557 33.350 32.500 -1.179 0.000 1.108 187 K HN 0.478 nan 8.250 nan 0.000 0.433 188 E N 2.913 122.855 120.200 -0.431 0.000 2.202 188 E HA 0.462 4.812 4.350 0.000 0.000 0.272 188 E C -1.092 175.363 176.600 -0.242 0.000 0.951 188 E CA -0.632 55.616 56.400 -0.253 0.000 0.813 188 E CB 1.718 31.315 29.700 -0.171 0.000 1.151 188 E HN 0.701 nan 8.360 nan 0.000 0.398 189 A N 1.983 124.714 122.820 -0.149 0.000 2.448 189 A HA 0.620 4.940 4.320 0.000 0.000 0.239 189 A C 0.656 178.188 177.584 -0.087 0.000 1.080 189 A CA 0.719 52.693 52.037 -0.106 0.000 0.779 189 A CB -0.403 18.558 19.000 -0.066 0.000 1.026 189 A HN 1.040 nan 8.150 nan 0.000 0.499 190 G N -1.593 107.173 108.800 -0.057 0.000 2.359 190 G HA2 0.475 4.435 3.960 0.000 0.000 0.314 190 G HA3 0.475 4.435 3.960 0.000 0.000 0.314 190 G C -0.545 174.346 174.900 -0.014 0.000 1.364 190 G CA 0.085 45.164 45.100 -0.034 0.000 0.978 190 G HN 1.699 nan 8.290 nan 0.000 0.615 191 T N 1.698 116.252 114.554 -0.001 0.000 3.038 191 T HA 0.682 5.032 4.350 0.000 0.000 0.344 191 T C -2.095 172.615 174.700 0.016 0.000 1.054 191 T CA -0.561 61.547 62.100 0.014 0.000 1.092 191 T CB 0.565 69.440 68.868 0.010 0.000 1.031 191 T HN 0.649 nan 8.240 nan 0.000 0.482 192 P HA 0.564 nan 4.420 nan 0.000 0.278 192 P C -2.850 174.474 177.300 0.040 0.000 1.266 192 P CA -1.726 61.411 63.100 0.062 0.000 0.807 192 P CB -0.141 31.618 31.700 0.098 0.000 1.094 193 P HA 0.185 nan 4.420 nan 0.000 0.272 193 P C -0.684 176.519 177.300 -0.161 0.000 1.223 193 P CA 0.113 63.144 63.100 -0.115 0.000 0.784 193 P CB 0.417 32.016 31.700 -0.168 0.000 0.923 194 L N 1.897 122.936 121.223 -0.306 0.000 2.331 194 L HA 0.536 4.876 4.340 0.000 0.000 0.275 194 L C -0.570 176.040 176.870 -0.433 0.000 1.022 194 L CA -0.478 54.246 54.840 -0.192 0.000 0.812 194 L CB 1.074 43.080 42.059 -0.088 0.000 1.257 194 L HN 0.389 nan 8.230 nan 0.000 0.435 195 W N 2.284 123.571 121.300 -0.021 0.000 2.785 195 W HA 0.619 5.279 4.660 0.000 0.000 0.333 195 W C -0.517 176.000 176.519 -0.005 0.000 1.062 195 W CA -0.571 56.753 57.345 -0.035 0.000 1.233 195 W CB 1.724 31.149 29.460 -0.058 0.000 1.413 195 W HN 0.308 nan 8.180 nan 0.000 0.489 196 K N 1.321 121.845 120.400 0.206 0.000 2.522 196 K HA 0.625 4.945 4.320 0.000 0.000 0.275 196 K C -0.832 175.839 176.600 0.118 0.000 1.006 196 K CA -1.010 55.356 56.287 0.131 0.000 0.890 196 K CB 1.425 33.964 32.500 0.064 0.000 1.475 196 K HN 0.190 nan 8.250 nan 0.000 0.441 197 I N 1.863 122.483 120.570 0.084 0.000 2.648 197 I HA 0.077 4.247 4.170 0.000 0.000 0.284 197 I C 0.934 177.082 176.117 0.051 0.000 1.153 197 I CA 0.097 61.437 61.300 0.066 0.000 1.426 197 I CB 0.304 38.332 38.000 0.047 0.000 1.381 197 I HN 0.863 nan 8.210 nan 0.000 0.571 198 A N 5.443 128.293 122.820 0.051 0.000 2.346 198 A HA 0.470 4.790 4.320 0.000 0.000 0.252 198 A C 0.616 178.215 177.584 0.025 0.000 1.089 198 A CA -0.137 51.923 52.037 0.039 0.000 0.797 198 A CB 0.537 19.563 19.000 0.043 0.000 1.047 198 A HN 0.780 nan 8.150 nan 0.000 0.494 199 V N 0.000 119.925 119.914 0.018 0.000 2.409 199 V HA 0.000 4.120 4.120 0.000 0.000 0.244 199 V CA 0.000 62.307 62.300 0.012 0.000 1.235 199 V CB 0.000 31.831 31.823 0.013 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556