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 3clx_1_B DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE R 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.727 174.700 0.046 0.000 1.109 254 T CA 0.000 62.126 62.100 0.043 0.000 1.349 254 T CB 0.000 68.888 68.868 0.033 0.000 0.612 255 N N 2.285 121.025 118.700 0.066 0.000 2.476 255 N HA 0.660 5.398 4.740 -0.002 0.000 0.257 255 N C -0.505 175.045 175.510 0.067 0.000 0.970 255 N CA -0.757 52.331 53.050 0.063 0.000 0.938 255 N CB 1.234 39.769 38.487 0.081 0.000 1.144 255 N HN 0.308 nan 8.380 nan 0.000 0.500 256 L N 1.777 122.999 121.223 -0.002 0.000 2.418 256 L HA 0.478 4.817 4.340 -0.002 0.000 0.265 256 L C -1.836 174.878 176.870 -0.259 0.000 1.143 256 L CA -1.765 53.046 54.840 -0.049 0.000 0.809 256 L CB -0.103 41.940 42.059 -0.027 0.000 1.124 256 L HN 0.479 nan 8.230 nan 0.000 0.456 257 P HA 0.099 nan 4.420 nan 0.000 0.264 257 P C 0.145 177.298 177.300 -0.245 0.000 1.193 257 P CA 0.041 62.800 63.100 -0.569 0.000 0.763 257 P CB 0.528 32.178 31.700 -0.083 0.000 0.810 258 R N 1.909 122.270 120.500 -0.231 0.000 2.115 258 R HA -0.013 4.326 4.340 -0.002 0.000 0.226 258 R C 0.779 177.066 176.300 -0.023 0.000 1.100 258 R CA 0.902 56.944 56.100 -0.097 0.000 0.980 258 R CB 0.017 30.266 30.300 -0.084 0.000 0.875 258 R HN 0.431 nan 8.270 nan 0.000 0.445 259 N N 0.254 118.973 118.700 0.031 0.000 2.851 259 N HA 0.115 4.854 4.740 -0.002 0.000 0.248 259 N C -2.251 173.308 175.510 0.082 0.000 1.221 259 N CA -1.829 51.255 53.050 0.058 0.000 0.847 259 N CB 1.459 40.004 38.487 0.096 0.000 1.150 259 N HN -0.064 nan 8.380 nan 0.000 0.507 260 P HA -0.030 nan 4.420 nan 0.000 0.226 260 P C 0.844 178.117 177.300 -0.044 0.000 1.153 260 P CA 0.660 63.779 63.100 0.031 0.000 0.777 260 P CB 0.211 31.917 31.700 0.010 0.000 0.794 261 S N -0.972 114.684 115.700 -0.075 0.000 2.474 261 S HA 0.033 4.501 4.470 -0.002 0.000 0.235 261 S C 1.638 176.116 174.600 -0.203 0.000 0.997 261 S CA 0.770 58.892 58.200 -0.129 0.000 0.949 261 S CB -0.629 62.494 63.200 -0.128 0.000 0.766 261 S HN 0.046 nan 8.310 nan 0.000 0.517 262 M N 0.748 120.215 119.600 -0.222 0.000 2.405 262 M HA 0.436 4.915 4.480 -0.002 0.000 0.292 262 M C 1.821 177.800 176.300 -0.536 0.000 1.111 262 M CA -0.114 54.985 55.300 -0.335 0.000 0.979 262 M CB -0.564 31.779 32.600 -0.429 0.000 1.426 262 M HN 0.419 nan 8.290 nan 0.000 0.509 263 A N 0.380 122.873 122.820 -0.546 0.000 2.024 263 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 263 A C 0.877 178.001 177.584 -0.766 0.000 1.164 263 A CA 1.359 52.831 52.037 -0.943 0.000 0.643 263 A CB -0.441 18.371 19.000 -0.313 0.000 0.806 263 A HN 0.448 nan 8.150 nan 0.000 0.451 264 D N -2.704 117.450 120.400 -0.411 0.000 2.198 264 D HA 0.275 4.914 4.640 -0.002 0.000 0.245 264 D C 0.730 176.945 176.300 -0.142 0.000 1.079 264 D CA -0.751 53.124 54.000 -0.210 0.000 0.854 264 D CB 0.460 41.188 40.800 -0.120 0.000 1.148 264 D HN 0.242 nan 8.370 nan 0.000 0.456 265 Y N 3.480 123.698 120.300 -0.136 0.000 2.102 265 Y HA -0.289 4.260 4.550 -0.002 0.000 0.280 265 Y C 1.718 177.609 175.900 -0.015 0.000 1.178 265 Y CA 2.326 60.395 58.100 -0.051 0.000 1.146 265 Y CB -0.041 38.425 38.460 0.009 0.000 0.968 265 Y HN 0.548 nan 8.280 nan 0.000 0.504 266 E N 0.143 120.290 120.200 -0.089 0.000 2.160 266 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 266 E C 2.186 178.696 176.600 -0.149 0.000 0.991 266 E CA 1.346 57.657 56.400 -0.149 0.000 0.810 266 E CB -0.516 29.171 29.700 -0.021 0.000 0.742 266 E HN 0.574 nan 8.360 nan 0.000 0.466 267 A N -0.088 122.640 122.820 -0.155 0.000 2.168 267 A HA -0.063 4.256 4.320 -0.002 0.000 0.215 267 A C 1.841 179.357 177.584 -0.114 0.000 1.152 267 A CA 0.875 52.815 52.037 -0.161 0.000 0.716 267 A CB -0.071 18.805 19.000 -0.207 0.000 0.794 267 A HN 0.076 nan 8.150 nan 0.000 0.465 268 R N -0.498 119.924 120.500 -0.130 0.000 2.123 268 R HA 0.131 4.470 4.340 -0.002 0.000 0.209 268 R C 2.038 178.365 176.300 0.044 0.000 1.078 268 R CA 0.994 57.080 56.100 -0.024 0.000 1.028 268 R CB -0.461 29.862 30.300 0.040 0.000 0.939 268 R HN 0.670 nan 8.270 nan 0.000 0.463 269 I N -0.987 119.482 120.570 -0.167 0.000 2.264 269 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 269 I C 2.200 178.360 176.117 0.071 0.000 1.111 269 I CA 1.431 62.687 61.300 -0.074 0.000 1.382 269 I CB -0.621 37.174 38.000 -0.342 0.000 1.060 269 I HN -0.052 nan 8.210 nan 0.000 0.418 270 F N 3.187 123.075 119.950 -0.104 0.000 2.091 270 F HA -0.315 4.211 4.527 -0.001 0.000 0.299 270 F C 2.846 178.601 175.800 -0.074 0.000 1.103 270 F CA 2.724 60.679 58.000 -0.076 0.000 1.228 270 F CB -0.664 38.278 39.000 -0.097 0.000 0.984 270 F HN 0.294 nan 8.300 nan 0.000 0.477 271 T N -2.112 112.423 114.554 -0.032 0.000 2.849 271 T HA -0.273 4.076 4.350 -0.002 0.000 0.270 271 T C 1.366 175.823 174.700 -0.405 0.000 1.066 271 T CA 1.297 63.253 62.100 -0.240 0.000 1.130 271 T CB -1.281 67.413 68.868 -0.289 0.000 0.864 271 T HN 0.249 nan 8.240 nan 0.000 0.481 272 F N 1.770 121.626 119.950 -0.158 0.000 2.873 272 F HA 0.520 5.046 4.527 -0.002 0.000 0.289 272 F C 2.057 177.813 175.800 -0.073 0.000 1.206 272 F CA -0.757 57.147 58.000 -0.160 0.000 1.401 272 F CB -0.336 38.437 39.000 -0.379 0.000 0.996 272 F HN 0.230 nan 8.300 nan 0.000 0.511 273 G N -0.028 108.742 108.800 -0.050 0.000 2.453 273 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.215 273 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.215 273 G C 0.779 175.699 174.900 0.033 0.000 1.201 273 G CA 0.511 45.557 45.100 -0.091 0.000 0.784 273 G HN 0.249 nan 8.290 nan 0.000 0.545 274 T N 0.934 115.522 114.554 0.056 0.000 2.875 274 T HA 0.305 4.654 4.350 -0.002 0.000 0.307 274 T C -1.208 173.650 174.700 0.264 0.000 1.013 274 T CA -0.298 61.859 62.100 0.096 0.000 0.970 274 T CB 0.257 69.145 68.868 0.034 0.000 0.986 274 T HN 0.321 nan 8.240 nan 0.000 0.536 275 W N 6.266 127.576 121.300 0.017 0.000 2.563 275 W HA 0.283 4.942 4.660 -0.002 0.000 0.301 275 W C 0.174 176.667 176.519 -0.043 0.000 1.006 275 W CA -1.159 56.228 57.345 0.071 0.000 1.382 275 W CB 0.647 30.237 29.460 0.218 0.000 1.262 275 W HN 0.674 nan 8.180 nan 0.000 0.403 276 I N 1.367 121.597 120.570 -0.567 0.000 3.059 276 I HA 0.102 4.270 4.170 -0.002 0.000 0.270 276 I C 0.078 175.777 176.117 -0.696 0.000 1.238 276 I CA 0.423 61.368 61.300 -0.590 0.000 1.478 276 I CB -0.340 37.280 38.000 -0.633 0.000 1.097 276 I HN 0.052 nan 8.210 nan 0.000 0.455 277 Y N 1.855 121.690 120.300 -0.774 0.000 2.314 277 Y HA 0.148 4.696 4.550 -0.002 0.000 0.334 277 Y C 2.231 178.005 175.900 -0.210 0.000 1.266 277 Y CA 0.239 58.008 58.100 -0.552 0.000 1.391 277 Y CB 0.680 38.681 38.460 -0.765 0.000 1.306 277 Y HN 0.040 nan 8.280 nan 0.000 0.558 278 S N -0.334 115.426 115.700 0.099 0.000 2.371 278 S HA -0.066 4.402 4.470 -0.002 0.000 0.224 278 S C 0.417 175.095 174.600 0.130 0.000 1.029 278 S CA 0.461 58.719 58.200 0.097 0.000 0.978 278 S CB -0.898 62.356 63.200 0.090 0.000 0.833 278 S HN 0.398 nan 8.310 nan 0.000 0.466 279 V N 3.984 123.987 119.914 0.149 0.000 2.539 279 V HA 0.008 4.127 4.120 -0.002 0.000 0.294 279 V C 0.789 176.913 176.094 0.050 0.000 0.994 279 V CA -0.268 62.055 62.300 0.038 0.000 1.169 279 V CB -1.258 30.441 31.823 -0.207 0.000 0.898 279 V HN 0.568 nan 8.190 nan 0.000 0.471 280 N N 5.386 124.069 118.700 -0.029 0.000 2.374 280 N HA -0.051 4.688 4.740 -0.002 0.000 0.269 280 N C 1.402 176.753 175.510 -0.265 0.000 1.310 280 N CA 0.246 53.255 53.050 -0.070 0.000 0.877 280 N CB 0.655 39.120 38.487 -0.038 0.000 1.096 280 N HN 0.911 nan 8.380 nan 0.000 0.484 281 K N 3.334 123.509 120.400 -0.375 0.000 2.148 281 K HA -0.145 4.174 4.320 -0.002 0.000 0.204 281 K C 0.827 177.052 176.600 -0.625 0.000 1.050 281 K CA 1.223 56.962 56.287 -0.913 0.000 0.942 281 K CB 0.040 31.939 32.500 -1.002 0.000 0.724 281 K HN 0.424 nan 8.250 nan 0.000 0.446 282 E N 1.530 121.579 120.200 -0.251 0.000 2.106 282 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 282 E C 2.167 178.759 176.600 -0.014 0.000 0.984 282 E CA 1.275 57.657 56.400 -0.030 0.000 0.806 282 E CB -0.069 29.664 29.700 0.056 0.000 0.750 282 E HN 0.394 nan 8.360 nan 0.000 0.458 283 Q N 0.016 119.764 119.800 -0.086 0.000 2.084 283 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 283 Q C 2.184 178.099 176.000 -0.140 0.000 0.978 283 Q CA 1.023 56.789 55.803 -0.061 0.000 0.844 283 Q CB -0.097 28.612 28.738 -0.049 0.000 0.898 283 Q HN 0.296 nan 8.270 nan 0.000 0.426 284 L N -0.200 120.850 121.223 -0.290 0.000 1.994 284 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 284 L C 2.495 179.345 176.870 -0.033 0.000 1.071 284 L CA 1.153 55.834 54.840 -0.266 0.000 0.745 284 L CB -0.572 41.070 42.059 -0.695 0.000 0.892 284 L HN 0.213 nan 8.230 nan 0.000 0.431 285 A N -0.130 122.639 122.820 -0.085 0.000 1.902 285 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 285 A C 2.363 180.120 177.584 0.289 0.000 1.181 285 A CA 1.542 53.672 52.037 0.155 0.000 0.623 285 A CB -0.501 18.540 19.000 0.069 0.000 0.818 285 A HN 0.334 nan 8.150 nan 0.000 0.443 286 R N -0.747 119.913 120.500 0.267 0.000 2.189 286 R HA 0.037 4.376 4.340 -0.002 0.000 0.218 286 R C 1.964 178.352 176.300 0.147 0.000 1.074 286 R CA 0.854 57.111 56.100 0.261 0.000 0.991 286 R CB -0.284 30.134 30.300 0.197 0.000 0.883 286 R HN 0.481 nan 8.270 nan 0.000 0.457 287 A N 0.119 122.799 122.820 -0.233 0.000 2.238 287 A HA 0.215 4.534 4.320 -0.002 0.000 0.208 287 A C 1.290 178.661 177.584 -0.355 0.000 1.177 287 A CA 0.775 52.290 52.037 -0.870 0.000 0.804 287 A CB -0.014 18.563 19.000 -0.706 0.000 0.823 287 A HN 0.429 nan 8.150 nan 0.000 0.482 288 G N -2.164 106.589 108.800 -0.079 0.000 2.141 288 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.231 288 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.231 288 G C -0.156 174.637 174.900 -0.177 0.000 0.984 288 G CA 0.059 45.068 45.100 -0.152 0.000 0.660 288 G HN 0.315 nan 8.290 nan 0.000 0.525 289 F N 0.483 120.529 119.950 0.160 0.000 2.425 289 F HA 0.760 5.286 4.527 -0.002 0.000 0.331 289 F C 0.467 176.427 175.800 0.266 0.000 1.085 289 F CA -1.312 56.757 58.000 0.115 0.000 1.028 289 F CB 1.199 40.220 39.000 0.036 0.000 1.177 289 F HN 0.279 nan 8.300 nan 0.000 0.487 290 Y N 0.093 120.557 120.300 0.275 0.000 2.545 290 Y HA 0.881 5.430 4.550 -0.001 0.000 0.348 290 Y C -0.772 174.945 175.900 -0.304 0.000 1.002 290 Y CA -2.173 55.883 58.100 -0.073 0.000 1.039 290 Y CB 0.659 39.066 38.460 -0.088 0.000 1.271 290 Y HN 0.762 nan 8.280 nan 0.000 0.467 291 A N 2.859 125.192 122.820 -0.812 0.000 2.340 291 A HA 0.488 4.806 4.320 -0.002 0.000 0.268 291 A C 0.217 177.726 177.584 -0.124 0.000 1.100 291 A CA -0.755 50.964 52.037 -0.531 0.000 0.803 291 A CB 0.218 18.792 19.000 -0.711 0.000 1.043 291 A HN 1.003 nan 8.150 nan 0.000 0.488 292 L N 1.634 122.835 121.223 -0.036 0.000 2.607 292 L HA 0.228 4.567 4.340 -0.002 0.000 0.228 292 L C 1.805 178.711 176.870 0.061 0.000 1.123 292 L CA 0.757 55.625 54.840 0.047 0.000 0.890 292 L CB -0.361 41.711 42.059 0.022 0.000 1.103 292 L HN 1.172 nan 8.230 nan 0.000 0.468 293 G N 0.474 109.320 108.800 0.077 0.000 2.267 293 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.257 293 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.257 293 G C 0.312 175.274 174.900 0.104 0.000 0.998 293 G CA 0.094 45.250 45.100 0.095 0.000 0.620 293 G HN 0.437 nan 8.290 nan 0.000 0.529 294 E N 1.090 121.341 120.200 0.085 0.000 2.046 294 E HA 0.478 4.826 4.350 -0.002 0.000 0.279 294 E C 1.205 177.844 176.600 0.065 0.000 0.989 294 E CA 0.436 56.875 56.400 0.064 0.000 0.798 294 E CB 0.267 29.988 29.700 0.036 0.000 1.086 294 E HN 1.357 nan 8.360 nan 0.000 0.399 295 G N 4.726 113.572 108.800 0.077 0.000 2.564 295 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.273 295 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.273 295 G C 0.390 175.244 174.900 -0.075 0.000 1.242 295 G CA 0.311 45.434 45.100 0.038 0.000 0.951 295 G HN 0.767 nan 8.290 nan 0.000 0.564 296 D N 0.803 120.938 120.400 -0.441 0.000 2.328 296 D HA 0.082 4.721 4.640 -0.002 0.000 0.221 296 D C 0.764 177.142 176.300 0.130 0.000 1.072 296 D CA 0.226 53.898 54.000 -0.546 0.000 0.850 296 D CB -0.159 39.969 40.800 -1.120 0.000 0.922 296 D HN 0.648 nan 8.370 nan 0.000 0.516 297 K N 0.664 121.107 120.400 0.072 0.000 2.491 297 K HA 0.158 4.476 4.320 -0.002 0.000 0.279 297 K C 0.344 177.007 176.600 0.105 0.000 1.026 297 K CA 0.141 56.472 56.287 0.074 0.000 1.070 297 K CB 0.962 33.467 32.500 0.009 0.000 0.887 297 K HN 0.137 nan 8.250 nan 0.000 0.481 298 V N -0.195 119.765 119.914 0.078 0.000 3.155 298 V HA 0.698 4.817 4.120 -0.002 0.000 0.313 298 V C -0.760 175.271 176.094 -0.105 0.000 1.162 298 V CA -1.023 61.252 62.300 -0.041 0.000 1.048 298 V CB 2.062 33.895 31.823 0.017 0.000 1.092 298 V HN 0.716 nan 8.190 nan 0.000 0.447 299 K N 0.158 120.446 120.400 -0.185 0.000 2.542 299 K HA 0.598 4.917 4.320 -0.002 0.000 0.259 299 K C -1.506 175.074 176.600 -0.033 0.000 0.932 299 K CA -0.325 55.875 56.287 -0.145 0.000 0.820 299 K CB 1.989 34.276 32.500 -0.354 0.000 1.345 299 K HN 1.161 nan 8.250 nan 0.000 0.432 300 C N 6.140 125.429 119.300 -0.018 0.000 2.373 300 C HA 0.287 4.746 4.460 -0.002 0.000 0.354 300 C C 1.891 176.826 174.990 -0.091 0.000 1.249 300 C CA -0.652 58.197 59.018 -0.281 0.000 1.784 300 C CB -1.644 25.749 27.740 -0.579 0.000 2.408 300 C HN 0.920 nan 8.230 nan 0.000 0.542 301 F N 3.923 123.916 119.950 0.072 0.000 2.184 301 F HA -0.172 4.353 4.527 -0.002 0.000 0.301 301 F C 2.079 177.906 175.800 0.045 0.000 1.076 301 F CA 2.330 60.416 58.000 0.144 0.000 1.295 301 F CB -0.887 38.141 39.000 0.047 0.000 1.026 301 F HN 0.829 nan 8.300 nan 0.000 0.494 302 H N 0.723 119.118 119.070 -1.125 0.000 2.337 302 H HA -0.033 4.521 4.556 -0.002 0.000 0.311 302 H C 2.397 177.546 175.328 -0.298 0.000 1.054 302 H CA 2.019 57.576 56.048 -0.818 0.000 1.385 302 H CB -0.424 28.737 29.762 -1.001 0.000 1.437 302 H HN 0.475 nan 8.280 nan 0.000 0.553 303 C N -0.410 118.866 119.300 -0.039 0.000 2.495 303 C HA 0.408 4.867 4.460 -0.002 0.000 0.275 303 C C 1.997 176.915 174.990 -0.120 0.000 1.392 303 C CA 0.621 59.637 59.018 -0.003 0.000 1.766 303 C CB -0.317 27.474 27.740 0.085 0.000 1.933 303 C HN 0.798 nan 8.230 nan 0.000 0.519 304 G N 0.424 109.129 108.800 -0.158 0.000 2.205 304 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.261 304 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.261 304 G C 0.520 175.259 174.900 -0.267 0.000 0.980 304 G CA 0.364 45.376 45.100 -0.146 0.000 0.632 304 G HN 1.296 nan 8.290 nan 0.000 0.533 305 G N 0.382 108.872 108.800 -0.517 0.000 2.353 305 G HA2 0.601 4.560 3.960 -0.002 0.000 0.239 305 G HA3 0.601 4.560 3.960 -0.002 0.000 0.239 305 G C 0.490 175.081 174.900 -0.515 0.000 1.295 305 G CA 0.774 45.194 45.100 -1.134 0.000 0.884 305 G HN 1.349 nan 8.290 nan 0.000 0.537 306 G N -0.002 108.637 108.800 -0.268 0.000 2.519 306 G HA2 0.608 4.567 3.960 -0.002 0.000 0.307 306 G HA3 0.608 4.567 3.960 -0.002 0.000 0.307 306 G C -1.557 173.321 174.900 -0.037 0.000 1.266 306 G CA -0.638 44.429 45.100 -0.056 0.000 0.970 306 G HN 0.534 nan 8.290 nan 0.000 0.481 307 L N 0.480 121.631 121.223 -0.120 0.000 2.422 307 L HA 0.769 5.107 4.340 -0.002 0.000 0.264 307 L C 0.115 176.823 176.870 -0.270 0.000 0.984 307 L CA -0.706 53.944 54.840 -0.316 0.000 0.819 307 L CB 2.022 43.797 42.059 -0.474 0.000 1.330 307 L HN 0.663 nan 8.230 nan 0.000 0.410 308 T N -0.229 114.066 114.554 -0.432 0.000 2.896 308 T HA 0.480 4.829 4.350 -0.002 0.000 0.297 308 T C -0.852 173.614 174.700 -0.389 0.000 1.108 308 T CA -0.599 61.323 62.100 -0.297 0.000 1.004 308 T CB 1.995 70.746 68.868 -0.196 0.000 1.159 308 T HN 0.568 nan 8.240 nan 0.000 0.499 309 D N 0.174 120.449 120.400 -0.209 0.000 2.737 309 D HA -0.130 4.509 4.640 -0.002 0.000 0.243 309 D C -1.116 175.110 176.300 -0.124 0.000 1.109 309 D CA 0.209 54.126 54.000 -0.139 0.000 0.702 309 D CB -1.163 39.554 40.800 -0.138 0.000 1.068 309 D HN 0.527 nan 8.370 nan 0.000 0.432 310 W N 1.798 123.053 121.300 -0.075 0.000 2.251 310 W HA 0.275 4.933 4.660 -0.002 0.000 0.327 310 W C 1.359 177.885 176.519 0.011 0.000 1.361 310 W CA -0.109 57.227 57.345 -0.015 0.000 1.234 310 W CB 0.534 29.999 29.460 0.009 0.000 1.212 310 W HN -0.144 nan 8.180 nan 0.000 0.557 311 K N 3.922 124.460 120.400 0.230 0.000 2.221 311 K HA 0.268 4.586 4.320 -0.002 0.000 0.243 311 K C -1.670 175.039 176.600 0.182 0.000 0.968 311 K CA -1.821 54.561 56.287 0.158 0.000 0.846 311 K CB 1.167 33.725 32.500 0.096 0.000 1.141 311 K HN 0.018 nan 8.250 nan 0.000 0.434 312 P HA -0.196 nan 4.420 nan 0.000 0.217 312 P C 1.131 178.511 177.300 0.133 0.000 1.148 312 P CA 1.396 64.571 63.100 0.126 0.000 0.828 312 P CB 0.222 31.976 31.700 0.091 0.000 0.783 313 S N -1.678 114.100 115.700 0.130 0.000 2.555 313 S HA -0.053 4.416 4.470 -0.002 0.000 0.230 313 S C 0.646 175.349 174.600 0.172 0.000 0.978 313 S CA 0.261 58.538 58.200 0.129 0.000 0.934 313 S CB -0.825 62.439 63.200 0.106 0.000 0.766 313 S HN 0.181 nan 8.310 nan 0.000 0.533 314 E N 1.915 122.251 120.200 0.227 0.000 2.130 314 E HA 0.346 4.695 4.350 -0.002 0.000 0.284 314 E C -1.173 175.643 176.600 0.359 0.000 1.018 314 E CA -0.394 56.194 56.400 0.315 0.000 0.817 314 E CB 0.990 30.920 29.700 0.382 0.000 1.078 314 E HN 0.388 nan 8.360 nan 0.000 0.396 315 D N 4.155 124.758 120.400 0.339 0.000 2.249 315 D HA 0.129 4.768 4.640 -0.002 0.000 0.246 315 D C -1.823 174.743 176.300 0.443 0.000 1.114 315 D CA -2.159 52.040 54.000 0.333 0.000 0.854 315 D CB 1.340 42.331 40.800 0.318 0.000 1.132 315 D HN 0.079 nan 8.370 nan 0.000 0.461 316 P HA -0.132 nan 4.420 nan 0.000 0.215 316 P C 0.809 178.420 177.300 0.519 0.000 1.157 316 P CA 1.307 64.624 63.100 0.362 0.000 0.874 316 P CB 0.020 31.734 31.700 0.023 0.000 0.790 317 W N 0.229 121.799 121.300 0.450 0.000 2.358 317 W HA -0.119 4.540 4.660 -0.002 0.000 0.303 317 W C 2.628 179.442 176.519 0.492 0.000 1.208 317 W CA 0.835 58.428 57.345 0.412 0.000 1.274 317 W CB -0.578 28.999 29.460 0.195 0.000 1.138 317 W HN 0.035 nan 8.180 nan 0.000 0.515 318 E N 0.264 120.872 120.200 0.681 0.000 2.049 318 E HA -0.287 4.062 4.350 -0.002 0.000 0.198 318 E C 2.037 178.904 176.600 0.445 0.000 1.007 318 E CA 1.570 58.276 56.400 0.511 0.000 0.809 318 E CB -0.199 29.734 29.700 0.388 0.000 0.749 318 E HN 0.275 nan 8.360 nan 0.000 0.450 319 Q N -0.627 119.457 119.800 0.473 0.000 2.172 319 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 319 Q C 2.032 178.362 176.000 0.549 0.000 0.964 319 Q CA 1.192 57.237 55.803 0.402 0.000 0.855 319 Q CB -0.530 28.400 28.738 0.321 0.000 0.918 319 Q HN 0.599 nan 8.270 nan 0.000 0.444 320 H N 0.443 119.880 119.070 0.611 0.000 2.352 320 H HA -0.109 4.445 4.556 -0.002 0.000 0.299 320 H C 1.925 177.548 175.328 0.492 0.000 1.097 320 H CA 1.372 57.831 56.048 0.685 0.000 1.311 320 H CB 0.340 30.492 29.762 0.650 0.000 1.377 320 H HN 0.297 nan 8.280 nan 0.000 0.504 321 A N 0.668 123.842 122.820 0.589 0.000 1.897 321 A HA -0.130 4.189 4.320 -0.002 0.000 0.215 321 A C 2.228 179.931 177.584 0.199 0.000 1.181 321 A CA 1.425 53.690 52.037 0.381 0.000 0.620 321 A CB -0.445 18.780 19.000 0.376 0.000 0.821 321 A HN 0.427 nan 8.150 nan 0.000 0.443 322 K N -1.309 119.146 120.400 0.092 0.000 2.009 322 K HA -0.216 4.102 4.320 -0.002 0.000 0.210 322 K C 1.784 178.150 176.600 -0.389 0.000 1.049 322 K CA 2.111 58.252 56.287 -0.243 0.000 0.929 322 K CB -0.290 31.859 32.500 -0.584 0.000 0.714 322 K HN 0.678 nan 8.250 nan 0.000 0.440 323 W N -1.030 120.144 121.300 -0.211 0.000 2.525 323 W HA 0.065 4.724 4.660 -0.002 0.000 0.288 323 W C 0.295 176.408 176.519 -0.677 0.000 1.200 323 W CA -0.125 56.874 57.345 -0.577 0.000 1.349 323 W CB 0.241 29.121 29.460 -0.968 0.000 1.102 323 W HN -0.033 nan 8.180 nan 0.000 0.558 324 Y N 0.784 121.317 120.300 0.389 0.000 2.638 324 Y HA 0.296 4.845 4.550 -0.002 0.000 0.367 324 Y C -1.718 174.352 175.900 0.284 0.000 1.001 324 Y CA -2.345 55.941 58.100 0.310 0.000 1.133 324 Y CB -0.006 38.642 38.460 0.312 0.000 1.199 324 Y HN -0.189 nan 8.280 nan 0.000 0.642 325 P HA -0.087 nan 4.420 nan 0.000 0.223 325 P C 1.482 178.870 177.300 0.147 0.000 1.151 325 P CA 1.196 64.400 63.100 0.174 0.000 0.787 325 P CB 0.345 32.080 31.700 0.057 0.000 0.788 326 G N -0.533 108.364 108.800 0.162 0.000 2.848 326 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.208 326 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.208 326 G C 0.474 175.455 174.900 0.136 0.000 1.152 326 G CA -0.200 44.974 45.100 0.123 0.000 0.789 326 G HN 0.383 nan 8.290 nan 0.000 0.531 327 C N 0.731 120.142 119.300 0.185 0.000 2.642 327 C HA 0.272 4.731 4.460 -0.002 0.000 0.420 327 C C 2.131 177.144 174.990 0.039 0.000 1.349 327 C CA -0.226 58.891 59.018 0.165 0.000 1.821 327 C CB 0.693 28.592 27.740 0.265 0.000 2.637 327 C HN 0.542 nan 8.230 nan 0.000 0.605 328 K N 3.066 123.435 120.400 -0.052 0.000 2.076 328 K HA -0.112 4.206 4.320 -0.002 0.000 0.204 328 K C 1.663 178.106 176.600 -0.263 0.000 1.051 328 K CA 1.416 57.599 56.287 -0.174 0.000 0.949 328 K CB -0.372 32.021 32.500 -0.178 0.000 0.726 328 K HN 0.915 nan 8.250 nan 0.000 0.443 329 Y N 1.736 121.689 120.300 -0.578 0.000 2.114 329 Y HA -0.300 4.249 4.550 -0.002 0.000 0.282 329 Y C 2.013 177.856 175.900 -0.095 0.000 1.165 329 Y CA 1.616 59.532 58.100 -0.307 0.000 1.148 329 Y CB -0.511 37.765 38.460 -0.306 0.000 0.972 329 Y HN 0.077 nan 8.280 nan 0.000 0.504 330 L N -0.065 121.086 121.223 -0.119 0.000 1.990 330 L HA -0.229 4.109 4.340 -0.002 0.000 0.213 330 L C 2.432 179.211 176.870 -0.153 0.000 1.072 330 L CA 2.094 56.865 54.840 -0.115 0.000 0.755 330 L CB -1.262 40.729 42.059 -0.114 0.000 0.889 330 L HN 0.478 nan 8.230 nan 0.000 0.432 331 L N 0.082 121.238 121.223 -0.111 0.000 1.989 331 L HA -0.243 4.096 4.340 -0.002 0.000 0.211 331 L C 2.542 179.324 176.870 -0.145 0.000 1.071 331 L CA 2.377 57.161 54.840 -0.093 0.000 0.749 331 L CB -0.876 41.151 42.059 -0.053 0.000 0.890 331 L HN 0.630 nan 8.230 nan 0.000 0.431 332 E N -1.943 118.155 120.200 -0.170 0.000 2.347 332 E HA -0.200 4.148 4.350 -0.002 0.000 0.196 332 E C 1.749 178.202 176.600 -0.245 0.000 1.008 332 E CA 0.662 56.961 56.400 -0.168 0.000 0.852 332 E CB -0.313 29.319 29.700 -0.113 0.000 0.783 332 E HN 0.586 nan 8.360 nan 0.000 0.505 333 Q N 0.091 119.667 119.800 -0.373 0.000 2.302 333 Q HA 0.085 4.424 4.340 -0.002 0.000 0.202 333 Q C 1.376 177.040 176.000 -0.560 0.000 0.936 333 Q CA 0.815 56.329 55.803 -0.481 0.000 0.886 333 Q CB 0.546 28.909 28.738 -0.626 0.000 0.986 333 Q HN 0.199 nan 8.270 nan 0.000 0.487 334 K N -1.314 118.793 120.400 -0.490 0.000 2.548 334 K HA 0.262 4.581 4.320 -0.002 0.000 0.209 334 K C 0.497 176.952 176.600 -0.243 0.000 1.420 334 K CA 0.785 56.759 56.287 -0.522 0.000 0.985 334 K CB 1.606 33.675 32.500 -0.718 0.000 1.249 334 K HN 0.184 nan 8.250 nan 0.000 0.557 335 G N 1.951 110.661 108.800 -0.149 0.000 2.712 335 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.686 335 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.686 335 G C 0.317 175.218 174.900 0.002 0.000 1.321 335 G CA -0.072 44.989 45.100 -0.066 0.000 0.813 335 G HN 0.102 nan 8.290 nan 0.000 0.599 336 Q N 0.308 120.108 119.800 0.000 0.000 2.096 336 Q HA -0.099 4.240 4.340 -0.002 0.000 0.204 336 Q C 2.302 178.321 176.000 0.031 0.000 0.982 336 Q CA 2.343 58.155 55.803 0.015 0.000 0.850 336 Q CB -0.119 28.620 28.738 0.003 0.000 0.901 336 Q HN 0.820 nan 8.270 nan 0.000 0.422 337 E N -0.211 120.006 120.200 0.029 0.000 2.333 337 E HA -0.194 4.154 4.350 -0.002 0.000 0.198 337 E C 1.244 177.878 176.600 0.057 0.000 1.007 337 E CA 0.982 57.399 56.400 0.029 0.000 0.845 337 E CB -0.266 29.444 29.700 0.018 0.000 0.766 337 E HN 0.473 nan 8.360 nan 0.000 0.507 338 Y N 0.487 120.758 120.300 -0.048 0.000 2.239 338 Y HA 0.098 4.646 4.550 -0.002 0.000 0.293 338 Y C 1.857 177.754 175.900 -0.005 0.000 1.126 338 Y CA 0.818 58.892 58.100 -0.043 0.000 1.128 338 Y CB -0.117 38.290 38.460 -0.089 0.000 1.066 338 Y HN -0.103 nan 8.280 nan 0.000 0.516 339 I N 1.095 121.745 120.570 0.134 0.000 2.145 339 I HA -0.437 3.731 4.170 -0.002 0.000 0.244 339 I C 1.817 177.937 176.117 0.006 0.000 1.075 339 I CA 1.857 63.202 61.300 0.074 0.000 1.332 339 I CB -0.536 37.526 38.000 0.102 0.000 1.033 339 I HN 0.366 nan 8.210 nan 0.000 0.410 340 N N 0.731 119.438 118.700 0.011 0.000 2.309 340 N HA -0.133 4.606 4.740 -0.002 0.000 0.182 340 N C 1.500 177.010 175.510 0.000 0.000 1.018 340 N CA 1.032 54.102 53.050 0.034 0.000 0.876 340 N CB -0.541 37.963 38.487 0.029 0.000 0.972 340 N HN 0.406 nan 8.380 nan 0.000 0.434 341 N N 0.966 119.612 118.700 -0.091 0.000 2.270 341 N HA 0.012 4.751 4.740 -0.002 0.000 0.181 341 N C 1.622 177.009 175.510 -0.206 0.000 1.016 341 N CA 0.354 53.316 53.050 -0.147 0.000 0.870 341 N CB -0.057 38.327 38.487 -0.173 0.000 0.979 341 N HN 0.209 nan 8.380 nan 0.000 0.431 342 I N 0.240 120.659 120.570 -0.252 0.000 2.353 342 I HA -0.175 3.993 4.170 -0.002 0.000 0.248 342 I C 2.176 178.265 176.117 -0.046 0.000 1.119 342 I CA 0.996 62.169 61.300 -0.212 0.000 1.417 342 I CB -1.207 36.678 38.000 -0.192 0.000 1.078 342 I HN 0.211 nan 8.210 nan 0.000 0.421 343 H N 1.603 120.631 119.070 -0.070 0.000 2.319 343 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 343 H C 2.197 177.495 175.328 -0.051 0.000 1.092 343 H CA 1.840 57.870 56.048 -0.030 0.000 1.302 343 H CB -0.265 29.480 29.762 -0.028 0.000 1.373 343 H HN 0.188 nan 8.280 nan 0.000 0.497 344 L N -0.647 120.460 121.223 -0.193 0.000 2.056 344 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 344 L C 2.538 179.271 176.870 -0.228 0.000 1.078 344 L CA 1.628 56.328 54.840 -0.234 0.000 0.749 344 L CB -0.616 41.371 42.059 -0.120 0.000 0.901 344 L HN 0.348 nan 8.230 nan 0.000 0.433 345 T N -1.739 112.667 114.554 -0.248 0.000 2.665 345 T HA -0.223 4.126 4.350 -0.002 0.000 0.268 345 T C 1.776 176.269 174.700 -0.346 0.000 1.035 345 T CA 1.430 63.341 62.100 -0.316 0.000 1.151 345 T CB -0.324 68.286 68.868 -0.430 0.000 0.862 345 T HN 0.371 nan 8.240 nan 0.000 0.438 346 H N 0.223 119.185 119.070 -0.180 0.000 2.470 346 H HA 0.230 4.785 4.556 -0.002 0.000 0.289 346 H C 2.640 177.851 175.328 -0.194 0.000 1.033 346 H CA 0.711 56.648 56.048 -0.184 0.000 1.331 346 H CB -0.212 29.420 29.762 -0.216 0.000 1.414 346 H HN 0.265 nan 8.280 nan 0.000 0.545 347 S N 0.492 116.094 115.700 -0.162 0.000 2.402 347 S HA -0.026 4.443 4.470 -0.002 0.000 0.229 347 S C 2.221 176.746 174.600 -0.125 0.000 1.021 347 S CA 0.225 58.313 58.200 -0.187 0.000 0.974 347 S CB -0.009 63.001 63.200 -0.316 0.000 0.800 347 S HN 0.282 nan 8.310 nan 0.000 0.484 348 L N 1.075 122.222 121.223 -0.127 0.000 2.095 348 L HA -0.074 4.264 4.340 -0.002 0.000 0.204 348 L C 2.566 179.392 176.870 -0.073 0.000 1.080 348 L CA 1.580 56.362 54.840 -0.096 0.000 0.759 348 L CB -0.461 41.535 42.059 -0.104 0.000 0.914 348 L HN 0.313 nan 8.230 nan 0.000 0.439 349 E N 0.659 120.814 120.200 -0.074 0.000 2.070 349 E HA -0.342 4.006 4.350 -0.002 0.000 0.197 349 E C 1.961 178.541 176.600 -0.032 0.000 1.004 349 E CA 2.096 58.470 56.400 -0.044 0.000 0.805 349 E CB -0.209 29.481 29.700 -0.017 0.000 0.744 349 E HN 0.464 nan 8.360 nan 0.000 0.451 350 E N -0.692 119.485 120.200 -0.037 0.000 2.118 350 E HA -0.218 4.130 4.350 -0.002 0.000 0.195 350 E C 1.534 178.114 176.600 -0.032 0.000 0.992 350 E CA 1.411 57.790 56.400 -0.035 0.000 0.804 350 E CB -0.232 29.442 29.700 -0.044 0.000 0.741 350 E HN 0.461 nan 8.360 nan 0.000 0.458 351 C N 0.370 119.647 119.300 -0.039 0.000 2.906 351 C HA 0.338 4.797 4.460 -0.002 0.000 0.274 351 C C 1.327 176.299 174.990 -0.030 0.000 1.257 351 C CA -0.565 58.432 59.018 -0.035 0.000 1.695 351 C CB -0.894 26.820 27.740 -0.043 0.000 1.958 351 C HN 0.389 nan 8.230 nan 0.000 0.619 352 L N 2.549 123.755 121.223 -0.029 0.000 2.968 352 L HA 0.219 4.558 4.340 -0.002 0.000 0.235 352 L C 1.043 177.901 176.870 -0.020 0.000 1.323 352 L CA 0.183 55.007 54.840 -0.026 0.000 1.159 352 L CB -0.553 41.488 42.059 -0.030 0.000 1.523 352 L HN 0.565 nan 8.230 nan 0.000 0.468 353 V N -2.875 117.028 119.914 -0.017 0.000 0.691 353 V HA -0.390 3.729 4.120 -0.002 0.000 0.092 353 V C 0.608 176.693 176.094 -0.015 0.000 0.770 353 V CA 0.529 62.820 62.300 -0.014 0.000 3.097 353 V CB -0.828 30.989 31.823 -0.011 0.000 0.182 353 V HN 0.656 nan 8.190 nan 0.000 0.067 354 R N 0.000 120.493 120.500 -0.012 0.000 2.786 354 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 354 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 354 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535