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 3bzv_1_B DATA FIRST_RESID 264 DATA SEQUENCE AHIAICLYYK LGETPLPLVI ETGKDAKALQ IIKLAELYDI PVIEDIPLAR DATA SEQUENCE SLYKNIHKGQ YITEDFFEPV AQLIRIAIDL 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 264 A HA 0.000 nan 4.320 nan 0.000 0.244 264 A C 0.000 177.238 177.584 -0.577 0.000 1.274 264 A CA 0.000 51.812 52.037 -0.376 0.000 0.836 264 A CB 0.000 18.753 19.000 -0.411 0.000 0.831 265 H N -0.177 118.836 119.070 -0.095 0.000 2.529 265 H HA 0.710 5.289 4.556 0.038 0.000 0.348 265 H C -1.271 173.955 175.328 -0.171 0.000 1.079 265 H CA -0.330 55.657 56.048 -0.102 0.000 1.198 265 H CB 1.588 31.309 29.762 -0.069 0.000 1.521 265 H HN 0.322 nan 8.280 nan 0.000 0.514 266 I N 1.631 122.148 120.570 -0.088 0.000 2.608 266 I HA 0.567 4.759 4.170 0.036 0.000 0.295 266 I C -0.405 175.666 176.117 -0.077 0.000 1.049 266 I CA -0.861 60.312 61.300 -0.212 0.000 1.063 266 I CB 2.165 39.978 38.000 -0.312 0.000 1.248 266 I HN 0.562 nan 8.210 nan 0.000 0.424 267 A N 6.910 129.700 122.820 -0.050 0.000 2.422 267 A HA 0.847 5.189 4.320 0.036 0.000 0.302 267 A C -1.204 176.405 177.584 0.042 0.000 1.041 267 A CA -0.446 51.594 52.037 0.006 0.000 0.708 267 A CB 1.508 20.518 19.000 0.016 0.000 1.257 267 A HN 0.482 nan 8.150 nan 0.000 0.414 268 I N 1.417 122.016 120.570 0.048 0.000 2.436 268 I HA 0.321 4.512 4.170 0.036 0.000 0.289 268 I C -0.431 175.716 176.117 0.049 0.000 1.010 268 I CA -0.514 60.822 61.300 0.060 0.000 1.098 268 I CB 1.013 39.043 38.000 0.050 0.000 1.266 268 I HN 0.696 nan 8.210 nan 0.000 0.434 269 C N 8.284 127.613 119.300 0.049 0.000 2.255 269 C HA 0.674 5.156 4.460 0.036 0.000 0.326 269 C C -0.085 174.944 174.990 0.065 0.000 1.258 269 C CA -0.372 58.678 59.018 0.054 0.000 1.676 269 C CB -0.580 27.187 27.740 0.045 0.000 2.314 269 C HN 0.667 nan 8.230 nan 0.000 0.509 270 L N 6.030 127.305 121.223 0.086 0.000 2.325 270 L HA 0.507 4.869 4.340 0.036 0.000 0.278 270 L C -0.732 176.258 176.870 0.199 0.000 1.023 270 L CA -0.600 54.309 54.840 0.117 0.000 0.811 270 L CB 1.368 43.483 42.059 0.092 0.000 1.249 270 L HN 0.636 nan 8.230 nan 0.000 0.431 271 Y N 3.338 123.675 120.300 0.062 0.000 2.350 271 Y HA 0.498 5.075 4.550 0.045 0.000 0.338 271 Y C -1.660 174.330 175.900 0.150 0.000 0.961 271 Y CA -1.147 56.995 58.100 0.069 0.000 1.100 271 Y CB 1.281 39.751 38.460 0.016 0.000 1.179 271 Y HN 0.450 nan 8.280 nan 0.000 0.454 272 Y N 6.244 126.282 120.300 -0.436 0.000 2.396 272 Y HA 0.532 5.103 4.550 0.035 0.000 0.332 272 Y C -1.661 173.932 175.900 -0.512 0.000 1.034 272 Y CA -1.102 56.747 58.100 -0.418 0.000 1.057 272 Y CB 1.367 39.731 38.460 -0.161 0.000 1.220 272 Y HN 0.662 nan 8.280 nan 0.000 0.440 273 K N 7.209 126.867 120.400 -1.236 0.000 2.541 273 K HA 0.417 4.759 4.320 0.036 0.000 0.250 273 K C -1.777 174.306 176.600 -0.862 0.000 0.950 273 K CA -0.840 54.955 56.287 -0.821 0.000 0.805 273 K CB 1.391 33.594 32.500 -0.495 0.000 1.166 273 K HN 0.849 nan 8.250 nan 0.000 0.430 274 L N 4.577 125.407 121.223 -0.654 0.000 2.615 274 L HA 0.136 4.498 4.340 0.036 0.000 0.271 274 L C 1.020 177.744 176.870 -0.243 0.000 1.183 274 L CA 2.054 56.661 54.840 -0.389 0.000 0.933 274 L CB 0.195 42.191 42.059 -0.104 0.000 1.199 274 L HN 1.067 nan 8.230 nan 0.000 0.487 275 G N 2.534 111.211 108.800 -0.205 0.000 2.175 275 G HA2 -0.314 3.667 3.960 0.036 0.000 0.244 275 G HA3 -0.314 3.667 3.960 0.036 0.000 0.244 275 G C 0.595 175.426 174.900 -0.115 0.000 0.982 275 G CA 0.535 45.563 45.100 -0.120 0.000 0.641 275 G HN 0.737 nan 8.290 nan 0.000 0.527 276 E N -0.023 120.076 120.200 -0.170 0.000 2.419 276 E HA 0.190 4.561 4.350 0.036 0.000 0.197 276 E C 1.159 177.708 176.600 -0.085 0.000 0.920 276 E CA 0.948 57.284 56.400 -0.106 0.000 1.085 276 E CB 0.228 29.874 29.700 -0.090 0.000 1.084 276 E HN 0.564 nan 8.360 nan 0.000 0.490 277 T N 0.879 115.319 114.554 -0.190 0.000 2.728 277 T HA 0.287 4.659 4.350 0.036 0.000 0.296 277 T C -1.777 172.867 174.700 -0.094 0.000 0.940 277 T CA -1.754 60.317 62.100 -0.048 0.000 1.013 277 T CB 1.402 70.207 68.868 -0.104 0.000 0.912 277 T HN 0.003 nan 8.240 nan 0.000 0.484 278 P HA 0.064 nan 4.420 nan 0.000 0.220 278 P C 0.103 177.355 177.300 -0.080 0.000 1.148 278 P CA 0.609 63.612 63.100 -0.162 0.000 0.803 278 P CB 0.312 31.841 31.700 -0.286 0.000 0.782 279 L N -2.137 119.062 121.223 -0.040 0.000 2.409 279 L HA 0.480 4.842 4.340 0.036 0.000 0.255 279 L C -2.739 174.366 176.870 0.391 0.000 1.027 279 L CA -3.033 51.866 54.840 0.098 0.000 0.834 279 L CB 2.247 44.310 42.059 0.007 0.000 1.426 279 L HN -0.440 nan 8.230 nan 0.000 0.411 280 P HA 0.028 nan 4.420 nan 0.000 0.262 280 P C -1.142 176.336 177.300 0.297 0.000 1.182 280 P CA 0.036 63.311 63.100 0.292 0.000 0.761 280 P CB 0.374 32.149 31.700 0.125 0.000 0.795 281 L N 5.644 126.985 121.223 0.197 0.000 2.313 281 L HA 0.332 4.693 4.340 0.036 0.000 0.283 281 L C -0.784 176.104 176.870 0.029 0.000 1.013 281 L CA -0.540 54.302 54.840 0.004 0.000 0.816 281 L CB 1.656 43.657 42.059 -0.097 0.000 1.236 281 L HN 0.030 nan 8.230 nan 0.000 0.419 282 V N 7.546 127.445 119.914 -0.025 0.000 2.397 282 V HA 0.098 4.240 4.120 0.036 0.000 0.262 282 V C 1.236 177.316 176.094 -0.023 0.000 1.047 282 V CA 0.474 62.766 62.300 -0.012 0.000 1.003 282 V CB 0.463 32.265 31.823 -0.035 0.000 1.037 282 V HN 0.868 nan 8.190 nan 0.000 0.480 283 I N 2.747 123.320 120.570 0.005 0.000 3.035 283 I HA 0.233 4.425 4.170 0.036 0.000 0.271 283 I C 0.768 176.875 176.117 -0.016 0.000 1.190 283 I CA 0.649 61.938 61.300 -0.018 0.000 1.472 283 I CB 0.714 38.702 38.000 -0.020 0.000 1.116 283 I HN 0.629 nan 8.210 nan 0.000 0.443 284 E N 0.088 120.292 120.200 0.006 0.000 2.372 284 E HA 0.364 4.736 4.350 0.036 0.000 0.279 284 E C -0.994 175.631 176.600 0.043 0.000 0.946 284 E CA -0.523 55.887 56.400 0.018 0.000 0.769 284 E CB 1.616 31.325 29.700 0.014 0.000 1.230 284 E HN 0.155 nan 8.360 nan 0.000 0.442 285 T N -0.319 114.273 114.554 0.064 0.000 2.896 285 T HA 0.952 5.323 4.350 0.036 0.000 0.297 285 T C -0.139 174.640 174.700 0.131 0.000 1.108 285 T CA -0.526 61.646 62.100 0.120 0.000 1.004 285 T CB 1.828 70.796 68.868 0.166 0.000 1.159 285 T HN 0.622 nan 8.240 nan 0.000 0.499 286 G N 0.469 109.354 108.800 0.142 0.000 2.742 286 G HA2 0.584 4.565 3.960 0.036 0.000 0.296 286 G HA3 0.584 4.565 3.960 0.036 0.000 0.296 286 G C -1.919 172.993 174.900 0.020 0.000 1.436 286 G CA -0.998 44.160 45.100 0.098 0.000 0.928 286 G HN 0.846 nan 8.290 nan 0.000 0.520 287 K N 1.004 121.414 120.400 0.015 0.000 2.259 287 K HA 0.558 4.900 4.320 0.036 0.000 0.249 287 K C 0.242 176.844 176.600 0.004 0.000 0.942 287 K CA -0.329 55.917 56.287 -0.069 0.000 0.816 287 K CB 1.413 33.878 32.500 -0.057 0.000 1.155 287 K HN 0.527 nan 8.250 nan 0.000 0.428 288 D N 1.083 121.504 120.400 0.035 0.000 3.771 288 D HA -0.378 4.283 4.640 0.036 0.000 0.145 288 D C 1.157 177.468 176.300 0.018 0.000 0.892 288 D CA 2.274 56.320 54.000 0.076 0.000 1.080 288 D CB -1.329 39.513 40.800 0.070 0.000 0.498 288 D HN 0.633 nan 8.370 nan 0.000 0.499 289 A N 0.652 123.478 122.820 0.011 0.000 1.892 289 A HA -0.278 4.064 4.320 0.036 0.000 0.218 289 A C 2.069 179.649 177.584 -0.007 0.000 1.188 289 A CA 3.382 55.415 52.037 -0.008 0.000 0.631 289 A CB -0.597 18.404 19.000 0.001 0.000 0.822 289 A HN 0.506 nan 8.150 nan 0.000 0.447 290 K N -0.569 119.836 120.400 0.009 0.000 2.148 290 K HA 0.023 4.365 4.320 0.036 0.000 0.204 290 K C 2.095 178.701 176.600 0.011 0.000 1.050 290 K CA 1.044 57.340 56.287 0.015 0.000 0.942 290 K CB -0.308 32.210 32.500 0.031 0.000 0.724 290 K HN 0.376 nan 8.250 nan 0.000 0.446 291 A N 0.973 123.796 122.820 0.005 0.000 1.902 291 A HA -0.142 4.199 4.320 0.036 0.000 0.217 291 A C 1.950 179.523 177.584 -0.018 0.000 1.181 291 A CA 1.231 53.267 52.037 -0.001 0.000 0.623 291 A CB -0.522 18.480 19.000 0.003 0.000 0.818 291 A HN 0.263 nan 8.150 nan 0.000 0.443 292 L N -0.440 120.755 121.223 -0.046 0.000 2.046 292 L HA -0.200 4.161 4.340 0.036 0.000 0.208 292 L C 2.679 179.527 176.870 -0.037 0.000 1.077 292 L CA 2.247 57.045 54.840 -0.069 0.000 0.747 292 L CB -0.797 41.200 42.059 -0.104 0.000 0.896 292 L HN 0.609 nan 8.230 nan 0.000 0.432 293 Q N -0.319 119.468 119.800 -0.021 0.000 2.096 293 Q HA -0.221 4.140 4.340 0.036 0.000 0.204 293 Q C 2.317 178.321 176.000 0.007 0.000 0.982 293 Q CA 1.806 57.605 55.803 -0.007 0.000 0.850 293 Q CB -0.113 28.627 28.738 0.002 0.000 0.901 293 Q HN 0.516 nan 8.270 nan 0.000 0.422 294 I N 0.121 120.700 120.570 0.014 0.000 2.252 294 I HA -0.278 3.914 4.170 0.036 0.000 0.245 294 I C 2.056 178.190 176.117 0.028 0.000 1.102 294 I CA 1.003 62.321 61.300 0.030 0.000 1.385 294 I CB -0.153 37.867 38.000 0.032 0.000 1.064 294 I HN 0.272 nan 8.210 nan 0.000 0.414 295 I N 0.150 120.726 120.570 0.010 0.000 2.546 295 I HA -0.201 3.991 4.170 0.036 0.000 0.255 295 I C 2.436 178.551 176.117 -0.004 0.000 1.163 295 I CA 0.732 62.036 61.300 0.006 0.000 1.457 295 I CB -0.303 37.693 38.000 -0.007 0.000 1.092 295 I HN 0.108 nan 8.210 nan 0.000 0.434 296 K N 1.058 121.449 120.400 -0.014 0.000 1.969 296 K HA -0.117 4.224 4.320 0.036 0.000 0.216 296 K C 2.123 178.706 176.600 -0.029 0.000 1.048 296 K CA 1.584 57.854 56.287 -0.027 0.000 0.948 296 K CB -0.891 31.589 32.500 -0.033 0.000 0.726 296 K HN 0.280 nan 8.250 nan 0.000 0.442 297 L N 0.801 122.022 121.223 -0.005 0.000 2.127 297 L HA -0.203 4.158 4.340 0.036 0.000 0.211 297 L C 2.550 179.465 176.870 0.075 0.000 1.089 297 L CA 1.218 56.066 54.840 0.014 0.000 0.757 297 L CB -0.555 41.573 42.059 0.115 0.000 0.899 297 L HN 0.184 nan 8.230 nan 0.000 0.434 298 A N -0.590 122.280 122.820 0.084 0.000 1.902 298 A HA -0.220 4.122 4.320 0.036 0.000 0.217 298 A C 2.280 179.898 177.584 0.056 0.000 1.181 298 A CA 1.558 53.654 52.037 0.098 0.000 0.623 298 A CB -0.408 18.634 19.000 0.070 0.000 0.818 298 A HN 0.297 nan 8.150 nan 0.000 0.443 299 E N -0.095 120.111 120.200 0.010 0.000 2.153 299 E HA -0.152 4.220 4.350 0.036 0.000 0.194 299 E C 1.937 178.502 176.600 -0.058 0.000 0.988 299 E CA 0.994 57.386 56.400 -0.013 0.000 0.811 299 E CB -0.398 29.288 29.700 -0.023 0.000 0.746 299 E HN 0.649 nan 8.360 nan 0.000 0.466 300 L N -0.508 120.632 121.223 -0.138 0.000 2.056 300 L HA -0.180 4.181 4.340 0.036 0.000 0.207 300 L C 1.470 178.138 176.870 -0.335 0.000 1.078 300 L CA 1.371 56.028 54.840 -0.306 0.000 0.749 300 L CB -0.143 41.599 42.059 -0.528 0.000 0.901 300 L HN 0.105 nan 8.230 nan 0.000 0.433 301 Y N -0.483 119.818 120.300 0.001 0.000 2.461 301 Y HA 0.118 4.662 4.550 -0.011 0.000 0.277 301 Y C 0.687 176.592 175.900 0.009 0.000 1.182 301 Y CA -0.367 57.736 58.100 0.003 0.000 1.276 301 Y CB -0.202 38.258 38.460 0.001 0.000 1.087 301 Y HN 0.222 nan 8.280 nan 0.000 0.519 302 D N 0.510 120.973 120.400 0.106 0.000 2.835 302 D HA -0.203 4.459 4.640 0.036 0.000 0.230 302 D C -0.574 175.773 176.300 0.080 0.000 1.130 302 D CA 0.477 54.521 54.000 0.073 0.000 0.738 302 D CB -1.106 39.732 40.800 0.063 0.000 1.090 302 D HN 0.286 nan 8.370 nan 0.000 0.433 303 I N 1.040 121.665 120.570 0.093 0.000 2.365 303 I HA 0.256 4.448 4.170 0.036 0.000 0.291 303 I C -1.774 174.382 176.117 0.065 0.000 1.004 303 I CA -1.695 59.656 61.300 0.085 0.000 1.311 303 I CB 1.056 39.115 38.000 0.099 0.000 1.401 303 I HN -0.190 nan 8.210 nan 0.000 0.491 304 P HA 0.054 nan 4.420 nan 0.000 0.264 304 P C -0.979 176.348 177.300 0.046 0.000 1.193 304 P CA -0.024 63.105 63.100 0.047 0.000 0.763 304 P CB 0.386 32.113 31.700 0.046 0.000 0.810 305 V N 5.423 125.360 119.914 0.037 0.000 2.417 305 V HA 0.427 4.568 4.120 0.036 0.000 0.291 305 V C 0.281 176.393 176.094 0.029 0.000 1.024 305 V CA -0.403 61.917 62.300 0.034 0.000 0.861 305 V CB 1.362 33.202 31.823 0.028 0.000 0.985 305 V HN 0.399 nan 8.190 nan 0.000 0.436 306 I N 3.417 124.006 120.570 0.031 0.000 2.465 306 I HA 0.412 4.603 4.170 0.036 0.000 0.291 306 I C 0.037 176.171 176.117 0.028 0.000 1.014 306 I CA -0.491 60.827 61.300 0.029 0.000 1.093 306 I CB 2.240 40.259 38.000 0.032 0.000 1.267 306 I HN 0.666 nan 8.210 nan 0.000 0.431 307 E N 5.928 126.143 120.200 0.025 0.000 2.105 307 E HA 0.101 4.473 4.350 0.036 0.000 0.285 307 E C -1.189 175.426 176.600 0.025 0.000 1.055 307 E CA -0.205 56.210 56.400 0.024 0.000 0.843 307 E CB 0.708 30.421 29.700 0.022 0.000 1.067 307 E HN 0.405 nan 8.360 nan 0.000 0.398 308 D N 5.720 126.137 120.400 0.029 0.000 2.358 308 D HA 0.157 4.819 4.640 0.036 0.000 0.253 308 D C 0.840 177.159 176.300 0.033 0.000 1.288 308 D CA -0.383 53.636 54.000 0.032 0.000 0.950 308 D CB 0.693 41.518 40.800 0.042 0.000 1.197 308 D HN 0.537 nan 8.370 nan 0.000 0.550 309 I N 3.424 124.009 120.570 0.024 0.000 2.142 309 I HA -0.118 4.074 4.170 0.036 0.000 0.240 309 I C -0.666 175.469 176.117 0.031 0.000 1.078 309 I CA 0.783 62.094 61.300 0.018 0.000 1.343 309 I CB -0.877 37.128 38.000 0.008 0.000 1.046 309 I HN 0.348 nan 8.210 nan 0.000 0.405 310 P HA -0.195 nan 4.420 nan 0.000 0.215 310 P C 1.840 179.190 177.300 0.083 0.000 1.153 310 P CA 1.346 64.475 63.100 0.049 0.000 0.853 310 P CB -0.028 31.696 31.700 0.039 0.000 0.788 311 L N -0.361 120.916 121.223 0.090 0.000 2.072 311 L HA 0.015 4.376 4.340 0.036 0.000 0.205 311 L C 2.320 179.260 176.870 0.117 0.000 1.079 311 L CA 1.889 56.810 54.840 0.136 0.000 0.752 311 L CB -1.606 40.524 42.059 0.119 0.000 0.906 311 L HN -0.119 nan 8.230 nan 0.000 0.436 312 A N -0.538 122.327 122.820 0.075 0.000 1.902 312 A HA -0.208 4.133 4.320 0.036 0.000 0.217 312 A C 2.471 180.106 177.584 0.084 0.000 1.181 312 A CA 1.714 53.786 52.037 0.059 0.000 0.623 312 A CB -0.522 18.493 19.000 0.025 0.000 0.818 312 A HN 0.458 nan 8.150 nan 0.000 0.443 313 R N -0.059 120.490 120.500 0.081 0.000 2.073 313 R HA -0.098 4.264 4.340 0.036 0.000 0.229 313 R C 2.668 179.056 176.300 0.147 0.000 1.120 313 R CA 1.664 57.824 56.100 0.099 0.000 0.967 313 R CB -0.351 29.987 30.300 0.064 0.000 0.862 313 R HN 0.740 nan 8.270 nan 0.000 0.436 314 S N 0.856 116.654 115.700 0.164 0.000 2.387 314 S HA -0.067 4.424 4.470 0.036 0.000 0.226 314 S C 2.139 176.875 174.600 0.228 0.000 1.026 314 S CA 0.669 59.010 58.200 0.235 0.000 0.972 314 S CB -0.466 62.920 63.200 0.310 0.000 0.814 314 S HN 0.177 nan 8.310 nan 0.000 0.477 315 L N -0.313 120.957 121.223 0.077 0.000 2.017 315 L HA -0.089 4.273 4.340 0.036 0.000 0.208 315 L C 2.660 179.482 176.870 -0.081 0.000 1.073 315 L CA 1.920 56.629 54.840 -0.219 0.000 0.745 315 L CB -0.677 41.252 42.059 -0.217 0.000 0.894 315 L HN 0.309 nan 8.230 nan 0.000 0.432 316 Y N 0.969 121.221 120.300 -0.079 0.000 2.224 316 Y HA -0.251 4.319 4.550 0.033 0.000 0.289 316 Y C 2.413 178.262 175.900 -0.084 0.000 1.146 316 Y CA 1.595 59.653 58.100 -0.071 0.000 1.182 316 Y CB -0.034 38.404 38.460 -0.037 0.000 0.983 316 Y HN 0.032 nan 8.280 nan 0.000 0.524 317 K N -0.633 119.756 120.400 -0.018 0.000 2.365 317 K HA -0.009 4.333 4.320 0.036 0.000 0.197 317 K C 1.088 177.609 176.600 -0.131 0.000 1.042 317 K CA 0.872 57.113 56.287 -0.077 0.000 0.987 317 K CB 0.098 32.623 32.500 0.040 0.000 0.779 317 K HN 0.410 nan 8.250 nan 0.000 0.484 318 N N -0.241 118.399 118.700 -0.101 0.000 2.419 318 N HA 0.085 4.847 4.740 0.036 0.000 0.216 318 N C -0.100 175.327 175.510 -0.139 0.000 1.118 318 N CA 0.232 53.248 53.050 -0.057 0.000 0.850 318 N CB 1.211 39.806 38.487 0.180 0.000 1.292 318 N HN -0.035 nan 8.380 nan 0.000 0.467 319 I N 2.471 122.915 120.570 -0.210 0.000 2.339 319 I HA 0.246 4.437 4.170 0.036 0.000 0.290 319 I C 0.009 176.027 176.117 -0.165 0.000 0.994 319 I CA -0.533 60.674 61.300 -0.156 0.000 1.191 319 I CB 0.560 38.428 38.000 -0.219 0.000 1.343 319 I HN -0.043 nan 8.210 nan 0.000 0.458 320 H N 3.603 122.617 119.070 -0.094 0.000 2.546 320 H HA 0.203 4.780 4.556 0.035 0.000 0.365 320 H C 0.359 175.637 175.328 -0.083 0.000 1.220 320 H CA -0.370 55.618 56.048 -0.100 0.000 1.386 320 H CB 0.729 30.447 29.762 -0.073 0.000 1.510 320 H HN 0.389 nan 8.280 nan 0.000 0.591 321 K N 0.813 121.255 120.400 0.069 0.000 2.491 321 K HA 0.050 4.392 4.320 0.036 0.000 0.279 321 K C 0.729 177.328 176.600 -0.001 0.000 1.026 321 K CA 1.032 57.331 56.287 0.021 0.000 1.070 321 K CB -0.280 32.229 32.500 0.016 0.000 0.887 321 K HN 0.947 nan 8.250 nan 0.000 0.481 322 G N 2.406 111.181 108.800 -0.042 0.000 2.175 322 G HA2 -0.299 3.683 3.960 0.036 0.000 0.244 322 G HA3 -0.299 3.683 3.960 0.036 0.000 0.244 322 G C -0.154 174.668 174.900 -0.130 0.000 0.982 322 G CA 0.402 45.452 45.100 -0.084 0.000 0.641 322 G HN 0.669 nan 8.290 nan 0.000 0.527 323 Q N -0.180 119.566 119.800 -0.090 0.000 2.282 323 Q HA 0.626 4.987 4.340 0.036 0.000 0.260 323 Q C -0.435 175.514 176.000 -0.085 0.000 0.964 323 Q CA -1.032 54.740 55.803 -0.052 0.000 0.880 323 Q CB 0.846 29.621 28.738 0.061 0.000 1.286 323 Q HN 0.264 nan 8.270 nan 0.000 0.445 324 Y N 2.586 122.934 120.300 0.081 0.000 2.397 324 Y HA 0.083 4.656 4.550 0.039 0.000 0.335 324 Y C 0.823 176.795 175.900 0.120 0.000 1.213 324 Y CA -0.342 57.820 58.100 0.103 0.000 1.391 324 Y CB 0.332 38.861 38.460 0.115 0.000 1.293 324 Y HN 0.516 nan 8.280 nan 0.000 0.557 325 I N 0.460 121.210 120.570 0.299 0.000 2.813 325 I HA 0.211 4.403 4.170 0.036 0.000 0.287 325 I C 0.492 176.851 176.117 0.403 0.000 1.196 325 I CA -0.501 60.955 61.300 0.259 0.000 1.421 325 I CB 0.512 38.661 38.000 0.248 0.000 1.365 325 I HN 0.634 nan 8.210 nan 0.000 0.591 326 T N 1.063 115.814 114.554 0.329 0.000 2.884 326 T HA 0.356 4.728 4.350 0.036 0.000 0.277 326 T C 0.765 175.257 174.700 -0.346 0.000 0.976 326 T CA -0.404 61.777 62.100 0.134 0.000 0.956 326 T CB 1.389 70.333 68.868 0.126 0.000 1.113 326 T HN 0.723 nan 8.240 nan 0.000 0.554 327 E N 0.532 120.259 120.200 -0.788 0.000 2.118 327 E HA -0.118 4.253 4.350 0.036 0.000 0.195 327 E C 1.557 177.651 176.600 -0.844 0.000 0.992 327 E CA 1.738 57.269 56.400 -1.449 0.000 0.804 327 E CB -0.547 28.749 29.700 -0.673 0.000 0.741 327 E HN 0.779 nan 8.360 nan 0.000 0.458 328 D N -0.362 119.738 120.400 -0.500 0.000 2.265 328 D HA -0.166 4.496 4.640 0.036 0.000 0.208 328 D C 0.831 176.825 176.300 -0.511 0.000 0.977 328 D CA 0.861 54.563 54.000 -0.497 0.000 0.871 328 D CB -0.204 40.216 40.800 -0.634 0.000 0.925 328 D HN 0.248 nan 8.370 nan 0.000 0.485 329 F N -0.866 119.006 119.950 -0.130 0.000 2.721 329 F HA 0.202 4.752 4.527 0.039 0.000 0.301 329 F C 1.376 177.269 175.800 0.154 0.000 1.096 329 F CA -0.362 57.648 58.000 0.018 0.000 1.308 329 F CB 0.030 39.065 39.000 0.057 0.000 1.086 329 F HN -0.192 nan 8.300 nan 0.000 0.587 330 F N 1.145 121.166 119.950 0.118 0.000 2.069 330 F HA -0.198 4.350 4.527 0.035 0.000 0.298 330 F C 2.455 178.270 175.800 0.025 0.000 1.113 330 F CA 1.294 59.328 58.000 0.057 0.000 1.214 330 F CB -1.242 37.772 39.000 0.024 0.000 0.978 330 F HN 0.061 nan 8.300 nan 0.000 0.474 331 E N 0.071 120.394 120.200 0.205 0.000 2.028 331 E HA -0.147 4.225 4.350 0.036 0.000 0.191 331 E C -0.452 176.199 176.600 0.085 0.000 0.988 331 E CA 1.389 57.853 56.400 0.106 0.000 0.799 331 E CB -0.979 28.756 29.700 0.059 0.000 0.755 331 E HN 0.168 nan 8.360 nan 0.000 0.447 332 P HA -0.127 nan 4.420 nan 0.000 0.217 332 P C 1.395 178.757 177.300 0.103 0.000 1.150 332 P CA 1.066 64.221 63.100 0.092 0.000 0.832 332 P CB 0.053 31.818 31.700 0.108 0.000 0.787 333 V N 0.718 120.717 119.914 0.142 0.000 2.427 333 V HA -0.184 3.958 4.120 0.036 0.000 0.248 333 V C 2.831 178.941 176.094 0.028 0.000 1.051 333 V CA 1.875 64.236 62.300 0.100 0.000 1.048 333 V CB -1.691 30.212 31.823 0.134 0.000 0.666 333 V HN 0.093 nan 8.190 nan 0.000 0.456 334 A N -0.088 122.740 122.820 0.014 0.000 1.892 334 A HA -0.357 3.985 4.320 0.036 0.000 0.218 334 A C 2.200 179.769 177.584 -0.026 0.000 1.188 334 A CA 2.545 54.551 52.037 -0.051 0.000 0.631 334 A CB -0.568 18.406 19.000 -0.044 0.000 0.822 334 A HN 0.558 nan 8.150 nan 0.000 0.447 335 Q N -0.787 119.017 119.800 0.007 0.000 2.046 335 Q HA -0.092 4.269 4.340 0.036 0.000 0.200 335 Q C 1.865 177.873 176.000 0.014 0.000 0.975 335 Q CA 1.641 57.450 55.803 0.010 0.000 0.836 335 Q CB -0.532 28.218 28.738 0.020 0.000 0.896 335 Q HN 0.488 nan 8.270 nan 0.000 0.428 336 L N 0.065 121.302 121.223 0.025 0.000 2.021 336 L HA -0.183 4.179 4.340 0.036 0.000 0.215 336 L C 2.072 178.955 176.870 0.020 0.000 1.074 336 L CA 1.839 56.696 54.840 0.029 0.000 0.760 336 L CB -0.439 41.646 42.059 0.043 0.000 0.889 336 L HN 0.414 nan 8.230 nan 0.000 0.433 337 I N -1.381 119.192 120.570 0.004 0.000 2.286 337 I HA -0.253 3.938 4.170 0.036 0.000 0.245 337 I C 2.624 178.742 176.117 0.001 0.000 1.104 337 I CA 0.928 62.226 61.300 -0.002 0.000 1.397 337 I CB -0.330 37.639 38.000 -0.050 0.000 1.072 337 I HN 0.236 nan 8.210 nan 0.000 0.417 338 R N 0.742 121.237 120.500 -0.008 0.000 2.073 338 R HA -0.138 4.224 4.340 0.036 0.000 0.234 338 R C 2.339 178.645 176.300 0.010 0.000 1.134 338 R CA 1.488 57.587 56.100 -0.002 0.000 0.952 338 R CB -0.328 29.968 30.300 -0.006 0.000 0.850 338 R HN 0.331 nan 8.270 nan 0.000 0.433 339 I N 0.369 120.946 120.570 0.013 0.000 2.179 339 I HA -0.265 3.927 4.170 0.036 0.000 0.242 339 I C 2.589 178.719 176.117 0.022 0.000 1.088 339 I CA 1.267 62.577 61.300 0.017 0.000 1.357 339 I CB -0.368 37.643 38.000 0.019 0.000 1.051 339 I HN 0.203 nan 8.210 nan 0.000 0.409 340 A N 0.910 123.746 122.820 0.026 0.000 1.933 340 A HA -0.185 4.157 4.320 0.036 0.000 0.218 340 A C 2.323 179.928 177.584 0.034 0.000 1.175 340 A CA 1.357 53.414 52.037 0.033 0.000 0.628 340 A CB -0.842 18.182 19.000 0.041 0.000 0.814 340 A HN 0.379 nan 8.150 nan 0.000 0.444 341 I N -1.081 119.508 120.570 0.032 0.000 2.185 341 I HA -0.233 3.959 4.170 0.036 0.000 0.246 341 I C -0.041 176.093 176.117 0.028 0.000 1.088 341 I CA 1.639 62.959 61.300 0.033 0.000 1.347 341 I CB -0.151 37.866 38.000 0.028 0.000 1.041 341 I HN 0.258 nan 8.210 nan 0.000 0.415 342 D N -0.433 119.981 120.400 0.023 0.000 2.296 342 D HA 0.325 4.986 4.640 0.036 0.000 0.224 342 D C -0.471 175.839 176.300 0.018 0.000 1.324 342 D CA -0.235 53.777 54.000 0.021 0.000 0.940 342 D CB 0.828 41.640 40.800 0.019 0.000 1.492 342 D HN -0.090 nan 8.370 nan 0.000 0.531 343 L N 0.000 121.234 121.223 0.019 0.000 2.949 343 L HA 0.000 4.362 4.340 0.036 0.000 0.249 343 L CA 0.000 54.852 54.840 0.020 0.000 0.813 343 L CB 0.000 42.074 42.059 0.024 0.000 0.961 343 L HN 0.000 nan 8.230 nan 0.000 0.502