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 2dsq_1_G DATA FIRST_RESID 149 DATA SEQUENCE EPcRIELYRV VESLAKAXXX XXXXXSKFYL PNcNKNGFYH SRQcETSMXX DATA SEQUENCE EAGLcWcVYP WNGKRIPGSP EIRGDPNcQI YFN 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 149 E HA 0.000 nan 4.350 nan 0.000 0.291 149 E C 0.000 176.325 176.600 -0.458 0.000 1.382 149 E CA 0.000 55.977 56.400 -0.705 0.000 0.976 149 E CB 0.000 29.385 29.700 -0.524 0.000 0.812 150 P HA -0.256 nan 4.420 nan 0.000 0.216 150 P C 1.498 178.704 177.300 -0.156 0.000 1.153 150 P CA 0.928 63.998 63.100 -0.050 0.000 0.858 150 P CB 0.224 32.075 31.700 0.251 0.000 0.789 151 c N 0.189 118.437 118.600 -0.586 0.000 2.432 151 c HA -0.098 4.462 4.570 -0.016 0.000 0.277 151 c C 3.003 176.796 174.090 -0.495 0.000 1.249 151 c CA 1.023 56.792 56.329 -0.934 0.000 1.725 151 c CB -1.708 39.935 42.510 -1.445 0.000 2.028 151 c HN 0.166 nan 8.230 nan 0.000 0.477 152 R N -0.065 120.151 120.500 -0.473 0.000 2.096 152 R HA -0.176 4.155 4.340 -0.016 0.000 0.240 152 R C 1.980 178.027 176.300 -0.420 0.000 1.139 152 R CA 2.467 58.279 56.100 -0.480 0.000 0.952 152 R CB -0.504 29.571 30.300 -0.375 0.000 0.854 152 R HN 0.559 nan 8.270 nan 0.000 0.436 153 I N 1.002 121.470 120.570 -0.170 0.000 2.099 153 I HA -0.281 3.880 4.170 -0.016 0.000 0.239 153 I C 2.557 178.681 176.117 0.011 0.000 1.066 153 I CA 1.743 63.051 61.300 0.013 0.000 1.324 153 I CB -0.461 37.560 38.000 0.035 0.000 1.037 153 I HN 0.321 nan 8.210 nan 0.000 0.401 154 E N 0.365 120.564 120.200 -0.002 0.000 2.130 154 E HA -0.294 4.046 4.350 -0.016 0.000 0.196 154 E C 2.227 178.824 176.600 -0.005 0.000 0.998 154 E CA 1.412 57.846 56.400 0.055 0.000 0.806 154 E CB -0.138 29.662 29.700 0.167 0.000 0.738 154 E HN 0.353 nan 8.360 nan 0.000 0.459 155 L N 0.023 121.167 121.223 -0.132 0.000 1.994 155 L HA -0.206 4.124 4.340 -0.016 0.000 0.208 155 L C 2.037 178.840 176.870 -0.111 0.000 1.071 155 L CA 1.704 56.429 54.840 -0.191 0.000 0.745 155 L CB -0.615 41.234 42.059 -0.349 0.000 0.892 155 L HN 0.173 nan 8.230 nan 0.000 0.431 156 Y N 0.394 120.667 120.300 -0.046 0.000 2.165 156 Y HA -0.159 4.362 4.550 -0.049 0.000 0.286 156 Y C 2.298 178.183 175.900 -0.025 0.000 1.155 156 Y CA 1.324 59.402 58.100 -0.037 0.000 1.164 156 Y CB -0.612 37.826 38.460 -0.037 0.000 0.978 156 Y HN 0.169 nan 8.280 nan 0.000 0.513 157 R N -0.183 120.405 120.500 0.148 0.000 2.404 157 R HA 0.097 4.427 4.340 -0.016 0.000 0.236 157 R C 0.791 177.129 176.300 0.063 0.000 1.044 157 R CA 0.209 56.364 56.100 0.091 0.000 1.133 157 R CB -0.048 30.302 30.300 0.084 0.000 1.142 157 R HN 0.244 nan 8.270 nan 0.000 0.512 158 V N -1.381 118.561 119.914 0.046 0.000 3.058 158 V HA -0.068 4.042 4.120 -0.016 0.000 0.233 158 V C 1.874 177.963 176.094 -0.009 0.000 1.255 158 V CA 0.465 62.779 62.300 0.024 0.000 1.267 158 V CB 0.692 32.518 31.823 0.004 0.000 1.049 158 V HN 0.005 nan 8.190 nan 0.000 0.486 159 V N 0.481 120.390 119.914 -0.009 0.000 2.343 159 V HA -0.270 3.841 4.120 -0.016 0.000 0.247 159 V C 2.338 178.417 176.094 -0.026 0.000 1.051 159 V CA 2.541 64.821 62.300 -0.034 0.000 1.036 159 V CB -0.456 31.367 31.823 0.000 0.000 0.654 159 V HN 0.650 nan 8.190 nan 0.000 0.451 160 E N 0.237 120.442 120.200 0.009 0.000 2.033 160 E HA -0.292 4.048 4.350 -0.016 0.000 0.199 160 E C 2.447 179.043 176.600 -0.008 0.000 1.011 160 E CA 1.814 58.216 56.400 0.004 0.000 0.815 160 E CB -0.311 29.402 29.700 0.021 0.000 0.755 160 E HN 0.509 nan 8.360 nan 0.000 0.451 161 S N -0.241 115.460 115.700 0.002 0.000 2.400 161 S HA -0.134 4.326 4.470 -0.016 0.000 0.232 161 S C 1.918 176.504 174.600 -0.023 0.000 1.025 161 S CA 0.777 58.978 58.200 0.002 0.000 0.993 161 S CB -0.208 63.006 63.200 0.023 0.000 0.808 161 S HN 0.303 nan 8.310 nan 0.000 0.478 162 L N 1.228 122.417 121.223 -0.057 0.000 2.072 162 L HA 0.166 4.497 4.340 -0.016 0.000 0.205 162 L C 2.754 179.562 176.870 -0.104 0.000 1.079 162 L CA 1.851 56.619 54.840 -0.119 0.000 0.752 162 L CB -1.723 40.199 42.059 -0.229 0.000 0.906 162 L HN 0.469 nan 8.230 nan 0.000 0.436 163 A N -0.515 122.257 122.820 -0.079 0.000 2.172 163 A HA -0.200 4.110 4.320 -0.016 0.000 0.216 163 A C 2.093 179.653 177.584 -0.040 0.000 1.154 163 A CA 1.326 53.327 52.037 -0.059 0.000 0.701 163 A CB -0.233 18.740 19.000 -0.045 0.000 0.789 163 A HN 0.368 nan 8.150 nan 0.000 0.465 164 K N 0.452 120.833 120.400 -0.032 0.000 2.028 164 K HA 0.372 4.682 4.320 -0.016 0.000 0.211 164 K C 1.114 177.702 176.600 -0.020 0.000 1.034 164 K CA 0.833 57.108 56.287 -0.020 0.000 0.999 164 K CB -0.543 31.951 32.500 -0.011 0.000 1.060 164 K HN 0.284 nan 8.250 nan 0.000 0.451 175 K N 1.466 121.929 120.400 0.105 0.000 4.838 175 K HA -0.139 4.171 4.320 -0.016 0.000 0.300 175 K C -0.476 176.235 176.600 0.185 0.000 0.861 175 K CA 1.382 57.713 56.287 0.073 0.000 0.929 175 K CB -2.529 30.011 32.500 0.067 0.000 1.772 175 K HN 1.752 nan 8.250 nan 0.000 0.422 176 F N -0.128 119.881 119.950 0.099 0.000 2.640 176 F HA 0.765 5.310 4.527 0.030 0.000 0.324 176 F C -0.605 175.319 175.800 0.207 0.000 1.077 176 F CA -1.733 56.343 58.000 0.127 0.000 0.965 176 F CB 1.308 40.357 39.000 0.081 0.000 1.351 176 F HN 0.225 nan 8.300 nan 0.000 0.487 177 Y N 3.101 123.597 120.300 0.327 0.000 2.363 177 Y HA 0.601 5.148 4.550 -0.006 0.000 0.325 177 Y C -1.882 174.183 175.900 0.275 0.000 0.984 177 Y CA -1.200 57.036 58.100 0.227 0.000 1.248 177 Y CB 1.012 39.627 38.460 0.258 0.000 1.116 177 Y HN 0.702 nan 8.280 nan 0.000 0.470 178 L N 8.942 130.011 121.223 -0.257 0.000 2.276 178 L HA 0.477 4.807 4.340 -0.016 0.000 0.286 178 L C -2.327 174.096 176.870 -0.744 0.000 1.061 178 L CA -2.480 52.137 54.840 -0.372 0.000 0.807 178 L CB 0.908 42.937 42.059 -0.050 0.000 1.177 178 L HN 0.619 nan 8.230 nan 0.000 0.429 179 P HA 0.115 nan 4.420 nan 0.000 0.271 179 P C -0.649 176.577 177.300 -0.124 0.000 1.216 179 P CA -0.134 62.778 63.100 -0.315 0.000 0.771 179 P CB 0.416 32.074 31.700 -0.069 0.000 0.864 180 N N 2.341 121.046 118.700 0.009 0.000 2.439 180 N HA 0.137 4.867 4.740 -0.016 0.000 0.243 180 N C -0.622 174.943 175.510 0.092 0.000 1.088 180 N CA -0.236 52.853 53.050 0.064 0.000 0.940 180 N CB 0.231 38.771 38.487 0.088 0.000 1.180 180 N HN 0.387 nan 8.380 nan 0.000 0.505 181 c N 2.140 120.717 118.600 -0.038 0.000 2.401 181 c HA 0.246 4.806 4.570 -0.016 0.000 0.365 181 c C 0.942 174.915 174.090 -0.195 0.000 1.250 181 c CA -1.145 55.068 56.329 -0.194 0.000 2.131 181 c CB -0.075 42.262 42.510 -0.288 0.000 2.445 181 c HN 0.696 nan 8.230 nan 0.000 0.550 182 N N 1.913 120.325 118.700 -0.480 0.000 2.347 182 N HA 0.174 4.904 4.740 -0.016 0.000 0.253 182 N C 0.859 176.277 175.510 -0.154 0.000 1.274 182 N CA -0.630 52.151 53.050 -0.449 0.000 0.941 182 N CB 0.373 38.540 38.487 -0.534 0.000 1.200 182 N HN 0.727 nan 8.380 nan 0.000 0.514 183 K N 0.172 120.534 120.400 -0.064 0.000 2.074 183 K HA -0.251 4.060 4.320 -0.016 0.000 0.209 183 K C 0.933 177.515 176.600 -0.031 0.000 1.048 183 K CA 1.974 58.242 56.287 -0.031 0.000 0.926 183 K CB -0.717 31.784 32.500 0.002 0.000 0.713 183 K HN 0.582 nan 8.250 nan 0.000 0.444 184 N N 0.430 119.134 118.700 0.006 0.000 2.348 184 N HA -0.089 4.641 4.740 -0.016 0.000 0.185 184 N C 0.936 176.448 175.510 0.002 0.000 1.019 184 N CA 0.775 53.869 53.050 0.074 0.000 0.880 184 N CB -0.030 38.580 38.487 0.205 0.000 0.965 184 N HN 0.601 nan 8.380 nan 0.000 0.437 185 G N -1.144 107.589 108.800 -0.112 0.000 2.168 185 G HA2 -0.216 3.735 3.960 -0.016 0.000 0.197 185 G HA3 -0.216 3.735 3.960 -0.016 0.000 0.197 185 G C -0.091 174.494 174.900 -0.525 0.000 0.997 185 G CA -0.518 44.390 45.100 -0.320 0.000 0.658 185 G HN 0.168 nan 8.290 nan 0.000 0.513 186 F N -0.466 119.358 119.950 -0.211 0.000 2.461 186 F HA 0.772 5.293 4.527 -0.010 0.000 0.337 186 F C 0.781 176.394 175.800 -0.312 0.000 1.079 186 F CA -1.298 56.580 58.000 -0.203 0.000 1.032 186 F CB 0.606 39.593 39.000 -0.022 0.000 1.327 186 F HN 0.000 nan 8.300 nan 0.000 0.491 187 Y N 0.480 120.858 120.300 0.130 0.000 2.309 187 Y HA 0.206 4.745 4.550 -0.019 0.000 0.327 187 Y C 0.690 176.554 175.900 -0.060 0.000 1.172 187 Y CA -0.350 57.758 58.100 0.014 0.000 1.280 187 Y CB 0.073 38.561 38.460 0.047 0.000 1.234 187 Y HN 0.294 nan 8.280 nan 0.000 0.512 188 H N 0.634 119.777 119.070 0.121 0.000 2.679 188 H HA 0.048 4.593 4.556 -0.018 0.000 0.369 188 H C 0.891 176.224 175.328 0.008 0.000 1.178 188 H CA 0.331 56.402 56.048 0.038 0.000 1.419 188 H CB 1.333 31.091 29.762 -0.007 0.000 1.458 188 H HN 0.758 nan 8.280 nan 0.000 0.605 189 S N 1.302 117.068 115.700 0.110 0.000 2.356 189 S HA -0.105 4.355 4.470 -0.016 0.000 0.223 189 S C 1.133 175.688 174.600 -0.076 0.000 1.032 189 S CA 0.870 59.059 58.200 -0.018 0.000 1.005 189 S CB 0.037 63.215 63.200 -0.038 0.000 0.867 189 S HN 0.405 nan 8.310 nan 0.000 0.449 190 R N 2.308 122.762 120.500 -0.075 0.000 2.288 190 R HA 0.108 4.438 4.340 -0.016 0.000 0.330 190 R C -0.803 175.355 176.300 -0.237 0.000 1.069 190 R CA 0.057 56.055 56.100 -0.169 0.000 0.941 190 R CB 0.217 30.425 30.300 -0.153 0.000 0.998 190 R HN 0.225 nan 8.270 nan 0.000 0.452 191 Q N 3.017 122.512 119.800 -0.508 0.000 2.316 191 Q HA 0.369 4.699 4.340 -0.016 0.000 0.264 191 Q C -0.856 174.528 176.000 -1.027 0.000 0.987 191 Q CA -0.381 54.973 55.803 -0.748 0.000 0.852 191 Q CB 2.308 30.363 28.738 -1.139 0.000 1.287 191 Q HN 0.627 nan 8.270 nan 0.000 0.448 192 c N 0.981 119.266 118.600 -0.524 0.000 2.994 192 c HA 0.435 4.995 4.570 -0.016 0.000 0.305 192 c C 0.069 174.171 174.090 0.019 0.000 1.251 192 c CA -0.716 55.434 56.329 -0.298 0.000 1.478 192 c CB 2.461 44.877 42.510 -0.157 0.000 1.922 192 c HN 0.816 nan 8.230 nan 0.000 0.472 193 E N 0.521 120.782 120.200 0.102 0.000 2.277 193 E HA 0.433 4.773 4.350 -0.016 0.000 0.274 193 E C -0.665 175.920 176.600 -0.025 0.000 1.022 193 E CA -0.018 56.482 56.400 0.167 0.000 0.853 193 E CB 1.073 30.882 29.700 0.181 0.000 1.086 193 E HN 0.678 nan 8.360 nan 0.000 0.397 194 T N 2.053 116.491 114.554 -0.193 0.000 2.733 194 T HA 0.104 4.444 4.350 -0.016 0.000 0.294 194 T C 0.929 175.438 174.700 -0.319 0.000 0.956 194 T CA -0.385 61.467 62.100 -0.413 0.000 0.987 194 T CB 1.147 69.391 68.868 -1.040 0.000 0.920 194 T HN 0.539 nan 8.240 nan 0.000 0.470 195 S N 5.200 120.799 115.700 -0.168 0.000 2.431 195 S HA 0.169 4.629 4.470 -0.016 0.000 0.210 195 S C 1.074 175.639 174.600 -0.058 0.000 1.013 195 S CA 0.155 58.306 58.200 -0.083 0.000 0.920 195 S CB -0.672 62.504 63.200 -0.039 0.000 0.882 195 S HN 0.948 nan 8.310 nan 0.000 0.567 200 A N -0.048 122.759 122.820 -0.022 0.000 2.360 200 A HA 0.135 4.445 4.320 -0.016 0.000 0.289 200 A C 0.676 178.256 177.584 -0.006 0.000 1.437 200 A CA 2.117 54.147 52.037 -0.011 0.000 0.734 200 A CB -2.264 16.730 19.000 -0.011 0.000 1.145 200 A HN 1.873 nan 8.150 nan 0.000 0.374 201 G N -0.806 107.993 108.800 -0.003 0.000 3.129 201 G HA2 0.081 4.031 3.960 -0.016 0.000 0.385 201 G HA3 0.081 4.031 3.960 -0.016 0.000 0.385 201 G C -0.309 174.610 174.900 0.032 0.000 1.046 201 G CA -0.194 44.907 45.100 0.001 0.000 0.933 201 G HN 1.657 nan 8.290 nan 0.000 0.424 202 L N 1.354 122.623 121.223 0.076 0.000 2.410 202 L HA 0.351 4.682 4.340 -0.016 0.000 0.273 202 L C 0.852 177.857 176.870 0.226 0.000 1.144 202 L CA -0.187 54.740 54.840 0.144 0.000 0.863 202 L CB 0.635 42.785 42.059 0.151 0.000 1.140 202 L HN 0.611 nan 8.230 nan 0.000 0.463 203 c N 2.845 121.561 118.600 0.194 0.000 2.634 203 c HA 0.743 5.304 4.570 -0.016 0.000 0.313 203 c C -0.691 173.554 174.090 0.259 0.000 1.198 203 c CA -0.792 55.584 56.329 0.079 0.000 1.605 203 c CB 1.271 43.753 42.510 -0.046 0.000 2.196 203 c HN 0.953 nan 8.230 nan 0.000 0.486 204 W N 0.162 121.416 121.300 -0.077 0.000 3.137 204 W HA 0.661 5.307 4.660 -0.024 0.000 0.324 204 W C -1.577 174.889 176.519 -0.089 0.000 1.253 204 W CA -0.766 56.524 57.345 -0.093 0.000 1.183 204 W CB 0.076 29.464 29.460 -0.120 0.000 1.424 204 W HN 0.548 nan 8.180 nan 0.000 0.566 205 c N 3.404 122.029 118.600 0.041 0.000 2.295 205 c HA 0.748 5.308 4.570 -0.016 0.000 0.331 205 c C 0.770 174.809 174.090 -0.086 0.000 1.280 205 c CA -0.515 55.763 56.329 -0.086 0.000 1.746 205 c CB -0.186 42.270 42.510 -0.090 0.000 2.328 205 c HN 0.575 nan 8.230 nan 0.000 0.521 206 V N 1.520 121.348 119.914 -0.143 0.000 2.919 206 V HA 0.626 4.737 4.120 -0.016 0.000 0.316 206 V C -0.977 174.944 176.094 -0.289 0.000 1.077 206 V CA -0.895 61.296 62.300 -0.181 0.000 0.977 206 V CB 0.958 32.721 31.823 -0.100 0.000 1.039 206 V HN 0.685 nan 8.190 nan 0.000 0.441 207 Y N 2.759 122.881 120.300 -0.297 0.000 2.511 207 Y HA 0.307 4.847 4.550 -0.017 0.000 0.332 207 Y C -1.476 174.053 175.900 -0.619 0.000 1.177 207 Y CA -1.216 56.497 58.100 -0.645 0.000 1.422 207 Y CB 0.359 38.271 38.460 -0.913 0.000 1.271 207 Y HN 0.494 nan 8.280 nan 0.000 0.550 208 P HA -0.195 nan 4.420 nan 0.000 0.215 208 P C 1.059 178.406 177.300 0.078 0.000 1.157 208 P CA 2.172 65.188 63.100 -0.141 0.000 0.868 208 P CB -0.085 31.533 31.700 -0.137 0.000 0.788 209 W N 1.762 123.190 121.300 0.212 0.000 2.379 209 W HA -0.135 4.516 4.660 -0.016 0.000 0.307 209 W C 1.563 178.320 176.519 0.396 0.000 1.200 209 W CA 1.634 59.117 57.345 0.230 0.000 1.297 209 W CB -2.236 27.248 29.460 0.040 0.000 1.140 209 W HN 0.031 nan 8.180 nan 0.000 0.507 210 N N -0.666 118.275 118.700 0.402 0.000 2.454 210 N HA 0.173 4.903 4.740 -0.016 0.000 0.177 210 N C 1.676 177.123 175.510 -0.105 0.000 1.049 210 N CA 1.181 54.422 53.050 0.319 0.000 0.887 210 N CB -0.379 38.334 38.487 0.376 0.000 1.095 210 N HN 0.415 nan 8.380 nan 0.000 0.446 211 G N -0.952 107.620 108.800 -0.379 0.000 2.157 211 G HA2 -0.184 3.766 3.960 -0.016 0.000 0.248 211 G HA3 -0.184 3.766 3.960 -0.016 0.000 0.248 211 G C 0.226 174.943 174.900 -0.304 0.000 0.979 211 G CA 0.586 45.168 45.100 -0.863 0.000 0.650 211 G HN 0.815 nan 8.290 nan 0.000 0.529 212 K N 0.538 120.896 120.400 -0.069 0.000 2.237 212 K HA 0.707 5.017 4.320 -0.016 0.000 0.270 212 K C 0.712 177.318 176.600 0.010 0.000 1.015 212 K CA 0.221 56.530 56.287 0.038 0.000 0.949 212 K CB 0.374 32.967 32.500 0.155 0.000 0.976 212 K HN 0.672 nan 8.250 nan 0.000 0.472 213 R N 1.940 122.437 120.500 -0.004 0.000 2.449 213 R HA 0.121 4.451 4.340 -0.016 0.000 0.296 213 R C -0.365 175.847 176.300 -0.147 0.000 1.047 213 R CA -0.122 55.953 56.100 -0.040 0.000 1.018 213 R CB -0.259 30.003 30.300 -0.064 0.000 0.962 213 R HN 0.662 nan 8.270 nan 0.000 0.428 214 I N 7.801 128.165 120.570 -0.343 0.000 2.668 214 I HA 0.007 4.168 4.170 -0.016 0.000 0.285 214 I C -1.788 174.230 176.117 -0.164 0.000 1.168 214 I CA -1.574 59.432 61.300 -0.490 0.000 1.424 214 I CB 0.509 38.177 38.000 -0.553 0.000 1.377 214 I HN 0.406 nan 8.210 nan 0.000 0.560 215 P HA 0.103 nan 4.420 nan 0.000 0.271 215 P C 0.742 178.036 177.300 -0.009 0.000 1.220 215 P CA 0.347 63.448 63.100 0.001 0.000 0.768 215 P CB 0.817 32.553 31.700 0.059 0.000 0.848 216 G N 1.879 110.671 108.800 -0.013 0.000 2.159 216 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.256 216 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.256 216 G C 0.224 175.112 174.900 -0.021 0.000 0.977 216 G CA 0.224 45.317 45.100 -0.011 0.000 0.652 216 G HN 0.809 nan 8.290 nan 0.000 0.531 217 S N 0.605 116.284 115.700 -0.034 0.000 2.525 217 S HA 0.748 5.208 4.470 -0.016 0.000 0.278 217 S C -1.830 172.763 174.600 -0.012 0.000 1.234 217 S CA -1.092 57.089 58.200 -0.032 0.000 1.058 217 S CB 2.277 65.443 63.200 -0.057 0.000 0.983 217 S HN 0.183 nan 8.310 nan 0.000 0.495 218 P HA 0.343 nan 4.420 nan 0.000 0.274 218 P C -0.945 176.376 177.300 0.035 0.000 1.237 218 P CA -0.452 62.652 63.100 0.006 0.000 0.793 218 P CB 0.384 32.085 31.700 0.003 0.000 0.977 219 E N 2.081 122.299 120.200 0.030 0.000 2.207 219 E HA 0.460 4.801 4.350 -0.016 0.000 0.250 219 E C -0.908 175.718 176.600 0.043 0.000 0.890 219 E CA -0.583 55.855 56.400 0.063 0.000 0.749 219 E CB 0.068 29.775 29.700 0.012 0.000 1.193 219 E HN 0.418 nan 8.360 nan 0.000 0.423 220 I N -0.792 119.810 120.570 0.054 0.000 2.828 220 I HA 0.630 4.790 4.170 -0.016 0.000 0.302 220 I C 0.026 176.162 176.117 0.032 0.000 1.101 220 I CA -1.272 60.045 61.300 0.029 0.000 1.031 220 I CB 1.886 39.894 38.000 0.013 0.000 1.231 220 I HN 0.297 nan 8.210 nan 0.000 0.427 221 R N 3.233 123.744 120.500 0.019 0.000 3.247 221 R HA 0.697 5.028 4.340 -0.016 0.000 0.212 221 R C 0.220 176.521 176.300 0.001 0.000 1.604 221 R CA 0.350 56.457 56.100 0.013 0.000 1.279 221 R CB -1.277 29.027 30.300 0.007 0.000 1.277 221 R HN 1.428 nan 8.270 nan 0.000 0.669 222 G N -0.354 108.445 108.800 -0.002 0.000 2.368 222 G HA2 0.226 4.177 3.960 -0.016 0.000 0.269 222 G HA3 0.226 4.177 3.960 -0.016 0.000 0.269 222 G C -1.798 173.089 174.900 -0.022 0.000 1.291 222 G CA -0.235 44.856 45.100 -0.014 0.000 0.903 222 G HN 0.521 nan 8.290 nan 0.000 0.483 223 D N 0.981 121.365 120.400 -0.026 0.000 2.325 223 D HA 0.536 5.166 4.640 -0.016 0.000 0.251 223 D C -0.917 175.367 176.300 -0.027 0.000 1.196 223 D CA -1.773 52.206 54.000 -0.035 0.000 0.866 223 D CB 1.693 42.472 40.800 -0.036 0.000 1.101 223 D HN 0.051 nan 8.370 nan 0.000 0.476 224 P HA 0.081 nan 4.420 nan 0.000 0.240 224 P C -0.796 176.489 177.300 -0.026 0.000 1.190 224 P CA -0.080 63.007 63.100 -0.021 0.000 0.781 224 P CB -0.007 31.682 31.700 -0.018 0.000 0.931 225 N N -1.292 117.389 118.700 -0.033 0.000 2.501 225 N HA -0.132 4.598 4.740 -0.016 0.000 0.291 225 N C -0.718 174.772 175.510 -0.033 0.000 1.304 225 N CA -0.199 52.833 53.050 -0.031 0.000 0.686 225 N CB -1.204 37.269 38.487 -0.023 0.000 0.924 225 N HN 0.185 nan 8.380 nan 0.000 0.533 226 c N 2.075 120.649 118.600 -0.043 0.000 2.652 226 c HA 0.132 4.692 4.570 -0.016 0.000 0.412 226 c C 1.302 175.369 174.090 -0.038 0.000 1.294 226 c CA -0.190 56.109 56.329 -0.050 0.000 2.127 226 c CB 0.785 43.257 42.510 -0.064 0.000 2.691 226 c HN 0.559 nan 8.230 nan 0.000 0.615 227 Q N 1.735 121.509 119.800 -0.044 0.000 2.490 227 Q HA 0.366 4.697 4.340 -0.016 0.000 0.397 227 Q C -0.275 175.718 176.000 -0.012 0.000 0.937 227 Q CA -0.017 55.772 55.803 -0.023 0.000 1.108 227 Q CB -0.005 28.721 28.738 -0.019 0.000 1.336 227 Q HN 0.812 nan 8.270 nan 0.000 0.410 228 I N -1.399 119.165 120.570 -0.009 0.000 4.124 228 I HA 0.097 4.257 4.170 -0.016 0.000 0.311 228 I C 0.506 176.640 176.117 0.028 0.000 1.259 228 I CA 0.549 61.864 61.300 0.024 0.000 1.315 228 I CB 0.372 38.381 38.000 0.014 0.000 1.223 228 I HN 0.372 nan 8.210 nan 0.000 0.441 229 Y N 0.174 120.482 120.300 0.013 0.000 2.908 229 Y HA 0.012 4.552 4.550 -0.016 0.000 0.107 229 Y C -0.542 175.373 175.900 0.025 0.000 1.948 229 Y CA -0.659 57.450 58.100 0.016 0.000 1.029 229 Y CB -3.109 35.362 38.460 0.019 0.000 1.668 229 Y HN 0.436 nan 8.280 nan 0.000 0.326 230 F N 3.895 123.860 119.950 0.025 0.000 2.469 230 F HA 0.885 5.403 4.527 -0.016 0.000 0.332 230 F C -0.188 175.637 175.800 0.041 0.000 1.103 230 F CA -0.882 57.140 58.000 0.036 0.000 0.979 230 F CB 1.670 40.694 39.000 0.040 0.000 1.137 230 F HN 0.889 nan 8.300 nan 0.000 0.463 231 N N 0.000 118.724 118.700 0.040 0.000 1.763 231 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 231 N CA 0.000 53.073 53.050 0.039 0.000 0.885 231 N CB 0.000 38.502 38.487 0.024 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667