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 3gs2_1_A DATA FIRST_RESID 223 DATA SEQUENCE ASEIELVFRP HPTLMEKDDS AQTRYIKTSG NATVDHLSKY LAVRLALEEL DATA SEQUENCE RSKGESNQMN LDTXXEKQYT IYIATASGQF TVLDGSFSLE LVSEKYWKVN DATA SEQUENCE KPMELYYAPT K 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 223 A HA 0.000 nan 4.320 nan 0.000 0.244 223 A C 0.000 177.581 177.584 -0.005 0.000 1.274 223 A CA 0.000 52.039 52.037 0.003 0.000 0.836 223 A CB 0.000 19.005 19.000 0.008 0.000 0.831 224 S N 0.020 115.714 115.700 -0.010 0.000 2.423 224 S HA -0.032 4.439 4.470 0.001 0.000 0.231 224 S C 0.791 175.376 174.600 -0.025 0.000 1.014 224 S CA 1.470 59.659 58.200 -0.018 0.000 0.965 224 S CB -0.020 63.169 63.200 -0.019 0.000 0.785 224 S HN 0.724 nan 8.310 nan 0.000 0.495 225 E N 0.277 120.465 120.200 -0.021 0.000 2.214 225 E HA 0.594 4.944 4.350 0.001 0.000 0.274 225 E C -1.174 175.413 176.600 -0.022 0.000 0.977 225 E CA -0.514 55.870 56.400 -0.027 0.000 0.827 225 E CB 1.021 30.708 29.700 -0.022 0.000 1.130 225 E HN 0.190 nan 8.360 nan 0.000 0.394 226 I N 2.434 122.983 120.570 -0.036 0.000 2.619 226 I HA 0.275 4.446 4.170 0.001 0.000 0.292 226 I C -1.257 174.833 176.117 -0.045 0.000 1.100 226 I CA -0.552 60.728 61.300 -0.033 0.000 1.043 226 I CB 1.824 39.800 38.000 -0.041 0.000 1.239 226 I HN 0.583 nan 8.210 nan 0.000 0.420 227 E N 7.299 127.482 120.200 -0.028 0.000 2.179 227 E HA 0.603 4.953 4.350 0.001 0.000 0.275 227 E C -1.451 175.110 176.600 -0.065 0.000 0.945 227 E CA -0.655 55.731 56.400 -0.024 0.000 0.792 227 E CB 2.195 31.907 29.700 0.021 0.000 1.125 227 E HN 0.416 nan 8.360 nan 0.000 0.397 228 L N 1.990 123.167 121.223 -0.077 0.000 2.381 228 L HA 0.546 4.886 4.340 0.001 0.000 0.268 228 L C -0.838 175.974 176.870 -0.097 0.000 0.997 228 L CA -1.258 53.497 54.840 -0.142 0.000 0.818 228 L CB 1.934 43.872 42.059 -0.202 0.000 1.310 228 L HN 0.255 nan 8.230 nan 0.000 0.416 229 V N 2.821 122.645 119.914 -0.151 0.000 2.334 229 V HA 0.388 4.508 4.120 0.001 0.000 0.281 229 V C -0.911 175.082 176.094 -0.168 0.000 1.016 229 V CA -0.322 61.858 62.300 -0.201 0.000 0.832 229 V CB 1.454 33.181 31.823 -0.159 0.000 0.999 229 V HN 0.414 nan 8.190 nan 0.000 0.439 230 F N 6.282 126.032 119.950 -0.333 0.000 2.460 230 F HA 0.754 5.281 4.527 0.000 0.000 0.341 230 F C 0.021 175.714 175.800 -0.178 0.000 1.130 230 F CA -1.088 56.778 58.000 -0.224 0.000 0.962 230 F CB 1.289 40.240 39.000 -0.082 0.000 1.171 230 F HN 0.403 nan 8.300 nan 0.000 0.436 231 R N 5.068 125.345 120.500 -0.372 0.000 2.808 231 R HA 0.500 4.840 4.340 0.001 0.000 0.272 231 R C -2.791 173.107 176.300 -0.670 0.000 0.995 231 R CA -2.170 53.691 56.100 -0.399 0.000 0.917 231 R CB 2.235 32.374 30.300 -0.270 0.000 1.217 231 R HN 0.316 nan 8.270 nan 0.000 0.471 232 P HA -0.078 nan 4.420 nan 0.000 0.269 232 P C -0.837 176.213 177.300 -0.416 0.000 1.209 232 P CA 0.060 62.490 63.100 -1.116 0.000 0.776 232 P CB 0.360 31.706 31.700 -0.589 0.000 0.876 233 H N 5.838 124.619 119.070 -0.481 0.000 3.034 233 H HA -0.002 4.555 4.556 0.002 0.000 0.324 233 H C -1.237 173.855 175.328 -0.394 0.000 1.015 233 H CA -0.970 54.802 56.048 -0.459 0.000 1.429 233 H CB 0.523 29.879 29.762 -0.676 0.000 1.429 233 H HN 0.298 nan 8.280 nan 0.000 0.585 234 P HA -0.106 nan 4.420 nan 0.000 0.222 234 P C 0.996 178.209 177.300 -0.146 0.000 1.147 234 P CA 1.606 64.533 63.100 -0.288 0.000 0.790 234 P CB 0.349 31.869 31.700 -0.300 0.000 0.780 235 T N -4.623 109.910 114.554 -0.034 0.000 2.964 235 T HA 0.202 4.552 4.350 0.001 0.000 0.250 235 T C 1.767 176.442 174.700 -0.042 0.000 0.982 235 T CA -0.110 61.988 62.100 -0.003 0.000 0.959 235 T CB -0.847 68.020 68.868 -0.002 0.000 1.141 235 T HN -0.030 nan 8.240 nan 0.000 0.494 236 L N 0.296 121.469 121.223 -0.084 0.000 2.478 236 L HA 0.418 4.758 4.340 0.001 0.000 0.223 236 L C 0.710 177.477 176.870 -0.172 0.000 1.140 236 L CA 0.539 55.185 54.840 -0.323 0.000 0.842 236 L CB -0.215 41.371 42.059 -0.788 0.000 0.953 236 L HN 0.271 nan 8.230 nan 0.000 0.452 237 M N -0.364 119.173 119.600 -0.105 0.000 2.395 237 M HA 0.246 4.727 4.480 0.001 0.000 0.307 237 M C -0.232 176.035 176.300 -0.056 0.000 1.091 237 M CA -0.399 54.860 55.300 -0.069 0.000 0.919 237 M CB 2.754 35.310 32.600 -0.073 0.000 1.662 237 M HN -0.095 nan 8.290 nan 0.000 0.440 238 E N 3.165 123.344 120.200 -0.036 0.000 2.413 238 E HA 0.062 4.413 4.350 0.001 0.000 0.263 238 E C -0.567 176.015 176.600 -0.030 0.000 1.015 238 E CA 0.177 56.559 56.400 -0.030 0.000 0.916 238 E CB 0.852 30.541 29.700 -0.018 0.000 0.947 238 E HN 0.470 nan 8.360 nan 0.000 0.440 239 K N 2.563 122.946 120.400 -0.030 0.000 2.527 239 K HA -0.100 4.221 4.320 0.001 0.000 0.278 239 K C -0.354 176.236 176.600 -0.017 0.000 0.981 239 K CA 0.764 57.035 56.287 -0.027 0.000 1.009 239 K CB 0.276 32.763 32.500 -0.021 0.000 0.895 239 K HN 0.390 nan 8.250 nan 0.000 0.493 240 D N 2.049 122.439 120.400 -0.017 0.000 2.478 240 D HA 0.110 4.750 4.640 0.001 0.000 0.240 240 D C -0.341 175.956 176.300 -0.005 0.000 1.364 240 D CA -0.439 53.557 54.000 -0.007 0.000 0.987 240 D CB 1.005 41.805 40.800 -0.000 0.000 1.328 240 D HN 0.301 nan 8.370 nan 0.000 0.584 241 D N 0.974 121.373 120.400 -0.001 0.000 2.310 241 D HA -0.112 4.528 4.640 0.001 0.000 0.212 241 D C 1.690 177.993 176.300 0.005 0.000 0.965 241 D CA 0.860 54.861 54.000 0.002 0.000 0.879 241 D CB 0.217 41.019 40.800 0.004 0.000 0.921 241 D HN 0.417 nan 8.370 nan 0.000 0.510 242 S N -0.691 115.012 115.700 0.005 0.000 2.593 242 S HA 0.251 4.722 4.470 0.001 0.000 0.217 242 S C 0.966 175.569 174.600 0.006 0.000 0.966 242 S CA -0.326 57.877 58.200 0.006 0.000 0.914 242 S CB 0.251 63.454 63.200 0.005 0.000 0.776 242 S HN 0.116 nan 8.310 nan 0.000 0.523 243 A N 1.873 124.696 122.820 0.004 0.000 2.366 243 A HA 0.524 4.845 4.320 0.001 0.000 0.322 243 A C 0.020 177.602 177.584 -0.004 0.000 1.397 243 A CA -0.695 51.344 52.037 0.003 0.000 0.984 243 A CB 0.167 19.171 19.000 0.006 0.000 1.149 243 A HN 0.576 nan 8.150 nan 0.000 0.540 244 Q N 1.054 120.855 119.800 0.003 0.000 2.299 244 Q HA 0.320 4.661 4.340 0.001 0.000 0.246 244 Q C -0.069 175.918 176.000 -0.021 0.000 0.935 244 Q CA -0.280 55.530 55.803 0.011 0.000 0.887 244 Q CB 0.880 29.642 28.738 0.040 0.000 1.223 244 Q HN 0.661 nan 8.270 nan 0.000 0.439 245 T N 2.723 117.253 114.554 -0.040 0.000 2.928 245 T HA 0.077 4.428 4.350 0.001 0.000 0.305 245 T C 0.014 174.566 174.700 -0.247 0.000 1.035 245 T CA 0.208 62.200 62.100 -0.181 0.000 1.145 245 T CB 0.204 68.924 68.868 -0.246 0.000 0.963 245 T HN 0.314 nan 8.240 nan 0.000 0.545 246 R N 1.954 122.289 120.500 -0.275 0.000 2.393 246 R HA 0.378 4.719 4.340 0.001 0.000 0.310 246 R C -1.145 174.952 176.300 -0.338 0.000 0.968 246 R CA -0.609 55.408 56.100 -0.138 0.000 0.867 246 R CB 1.064 31.419 30.300 0.090 0.000 1.124 246 R HN 0.598 nan 8.270 nan 0.000 0.450 247 Y N 3.144 123.492 120.300 0.079 0.000 2.342 247 Y HA 0.447 5.000 4.550 0.004 0.000 0.338 247 Y C 0.173 176.094 175.900 0.034 0.000 0.965 247 Y CA -0.583 57.545 58.100 0.046 0.000 1.159 247 Y CB 1.069 39.547 38.460 0.030 0.000 1.157 247 Y HN 0.309 nan 8.280 nan 0.000 0.486 248 I N 3.937 124.564 120.570 0.095 0.000 2.545 248 I HA 0.417 4.588 4.170 0.001 0.000 0.292 248 I C -0.850 175.249 176.117 -0.030 0.000 1.040 248 I CA -1.024 60.282 61.300 0.010 0.000 1.068 248 I CB 2.230 40.197 38.000 -0.056 0.000 1.251 248 I HN 0.435 nan 8.210 nan 0.000 0.424 249 K N 3.512 123.881 120.400 -0.052 0.000 2.292 249 K HA 0.721 5.042 4.320 0.001 0.000 0.257 249 K C -0.620 175.911 176.600 -0.114 0.000 0.940 249 K CA -0.555 55.693 56.287 -0.066 0.000 0.811 249 K CB 2.542 35.021 32.500 -0.036 0.000 1.120 249 K HN 0.589 nan 8.250 nan 0.000 0.428 250 T N -0.192 114.290 114.554 -0.119 0.000 2.647 250 T HA 0.333 4.683 4.350 0.001 0.000 0.295 250 T C -0.943 173.692 174.700 -0.108 0.000 1.126 250 T CA -0.552 61.464 62.100 -0.140 0.000 1.040 250 T CB 1.280 70.030 68.868 -0.197 0.000 1.472 250 T HN 0.413 nan 8.240 nan 0.000 0.500 251 S N 0.280 115.910 115.700 -0.118 0.000 2.586 251 S HA 0.435 4.906 4.470 0.001 0.000 0.274 251 S C 1.556 176.106 174.600 -0.083 0.000 1.281 251 S CA -0.099 58.046 58.200 -0.093 0.000 1.035 251 S CB 1.139 64.279 63.200 -0.100 0.000 0.962 251 S HN 0.897 nan 8.310 nan 0.000 0.512 252 G N 1.784 110.551 108.800 -0.055 0.000 2.462 252 G HA2 -0.195 3.765 3.960 0.001 0.000 0.220 252 G HA3 -0.195 3.765 3.960 0.001 0.000 0.220 252 G C 1.017 175.897 174.900 -0.034 0.000 1.121 252 G CA 0.526 45.604 45.100 -0.037 0.000 0.758 252 G HN 0.584 nan 8.290 nan 0.000 0.559 253 N N 0.656 119.327 118.700 -0.048 0.000 2.467 253 N HA 0.225 4.966 4.740 0.001 0.000 0.184 253 N C 1.053 176.523 175.510 -0.067 0.000 1.106 253 N CA 0.379 53.406 53.050 -0.039 0.000 0.892 253 N CB 0.107 38.571 38.487 -0.038 0.000 0.969 253 N HN 0.344 nan 8.380 nan 0.000 0.454 254 A N 0.437 123.183 122.820 -0.124 0.000 2.483 254 A HA 0.330 4.651 4.320 0.001 0.000 0.238 254 A C 0.918 178.509 177.584 0.011 0.000 1.070 254 A CA -0.067 51.849 52.037 -0.202 0.000 0.770 254 A CB -0.031 18.833 19.000 -0.226 0.000 1.008 254 A HN 0.317 nan 8.150 nan 0.000 0.497 255 T N -1.115 113.587 114.554 0.245 0.000 2.936 255 T HA 0.421 4.771 4.350 0.001 0.000 0.282 255 T C 1.075 175.885 174.700 0.183 0.000 1.003 255 T CA -0.140 62.111 62.100 0.251 0.000 1.005 255 T CB 0.968 69.995 68.868 0.265 0.000 1.097 255 T HN 0.427 nan 8.240 nan 0.000 0.532 256 V N 1.095 121.084 119.914 0.125 0.000 2.392 256 V HA -0.148 3.973 4.120 0.001 0.000 0.249 256 V C 2.468 178.592 176.094 0.051 0.000 1.059 256 V CA 2.052 64.395 62.300 0.071 0.000 1.051 256 V CB -0.879 30.980 31.823 0.061 0.000 0.658 256 V HN 0.872 nan 8.190 nan 0.000 0.455 257 D N -0.672 119.741 120.400 0.022 0.000 2.123 257 D HA -0.178 4.462 4.640 0.001 0.000 0.196 257 D C 2.056 178.328 176.300 -0.046 0.000 0.992 257 D CA 1.623 55.598 54.000 -0.042 0.000 0.833 257 D CB -0.283 40.442 40.800 -0.124 0.000 0.954 257 D HN 0.612 nan 8.370 nan 0.000 0.455 258 H N -0.375 118.707 119.070 0.019 0.000 2.352 258 H HA -0.078 4.478 4.556 0.001 0.000 0.299 258 H C 1.906 177.258 175.328 0.040 0.000 1.097 258 H CA 0.880 56.941 56.048 0.022 0.000 1.311 258 H CB -0.119 29.638 29.762 -0.008 0.000 1.377 258 H HN 0.046 nan 8.280 nan 0.000 0.504 259 L N -0.222 121.076 121.223 0.125 0.000 2.056 259 L HA -0.136 4.205 4.340 0.001 0.000 0.207 259 L C 2.450 179.391 176.870 0.119 0.000 1.078 259 L CA 1.750 56.618 54.840 0.047 0.000 0.749 259 L CB -0.860 41.125 42.059 -0.123 0.000 0.901 259 L HN 0.210 nan 8.230 nan 0.000 0.433 260 S N -0.777 114.993 115.700 0.116 0.000 2.368 260 S HA -0.278 4.192 4.470 0.001 0.000 0.225 260 S C 2.227 176.910 174.600 0.138 0.000 1.030 260 S CA 1.793 60.089 58.200 0.160 0.000 0.999 260 S CB -0.348 62.939 63.200 0.145 0.000 0.844 260 S HN 0.553 nan 8.310 nan 0.000 0.459 261 K N -0.864 119.601 120.400 0.108 0.000 2.097 261 K HA -0.138 4.183 4.320 0.001 0.000 0.205 261 K C 2.070 178.730 176.600 0.100 0.000 1.050 261 K CA 1.391 57.730 56.287 0.087 0.000 0.938 261 K CB -0.487 32.045 32.500 0.054 0.000 0.718 261 K HN 0.525 nan 8.250 nan 0.000 0.442 262 Y N 1.547 121.864 120.300 0.028 0.000 2.114 262 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 262 Y C 1.897 177.796 175.900 -0.001 0.000 1.165 262 Y CA 1.750 59.859 58.100 0.015 0.000 1.148 262 Y CB -0.531 37.931 38.460 0.004 0.000 0.972 262 Y HN 0.140 nan 8.280 nan 0.000 0.504 263 L N 0.768 121.898 121.223 -0.155 0.000 2.012 263 L HA -0.110 4.231 4.340 0.001 0.000 0.210 263 L C 2.467 179.114 176.870 -0.372 0.000 1.073 263 L CA 2.275 56.907 54.840 -0.347 0.000 0.748 263 L CB -1.395 40.482 42.059 -0.304 0.000 0.891 263 L HN 0.284 nan 8.230 nan 0.000 0.431 264 A N -1.190 121.534 122.820 -0.160 0.000 1.902 264 A HA -0.142 4.179 4.320 0.001 0.000 0.217 264 A C 2.257 179.783 177.584 -0.096 0.000 1.181 264 A CA 2.013 54.026 52.037 -0.039 0.000 0.623 264 A CB -1.112 17.945 19.000 0.096 0.000 0.818 264 A HN 0.320 nan 8.150 nan 0.000 0.443 265 V N 0.120 119.961 119.914 -0.121 0.000 2.295 265 V HA -0.234 3.886 4.120 0.001 0.000 0.246 265 V C 2.686 178.670 176.094 -0.184 0.000 1.049 265 V CA 2.363 64.596 62.300 -0.112 0.000 1.024 265 V CB -0.813 30.977 31.823 -0.056 0.000 0.648 265 V HN 0.664 nan 8.190 nan 0.000 0.447 266 R N 0.522 120.799 120.500 -0.372 0.000 2.081 266 R HA -0.104 4.236 4.340 0.001 0.000 0.235 266 R C 2.032 178.194 176.300 -0.230 0.000 1.131 266 R CA 1.781 57.658 56.100 -0.372 0.000 0.960 266 R CB -0.880 29.006 30.300 -0.691 0.000 0.856 266 R HN 0.487 nan 8.270 nan 0.000 0.436 267 L N -0.238 120.841 121.223 -0.239 0.000 2.046 267 L HA -0.076 4.264 4.340 0.001 0.000 0.208 267 L C 2.496 179.311 176.870 -0.092 0.000 1.077 267 L CA 1.398 56.140 54.840 -0.163 0.000 0.747 267 L CB -0.621 41.335 42.059 -0.171 0.000 0.896 267 L HN 0.351 nan 8.230 nan 0.000 0.432 268 A N -0.013 122.760 122.820 -0.079 0.000 1.898 268 A HA -0.122 4.199 4.320 0.001 0.000 0.216 268 A C 2.247 179.806 177.584 -0.040 0.000 1.181 268 A CA 1.133 53.144 52.037 -0.044 0.000 0.620 268 A CB -0.610 18.371 19.000 -0.031 0.000 0.819 268 A HN 0.322 nan 8.150 nan 0.000 0.442 269 L N -0.564 120.628 121.223 -0.052 0.000 2.012 269 L HA -0.244 4.096 4.340 0.001 0.000 0.210 269 L C 2.635 179.487 176.870 -0.030 0.000 1.073 269 L CA 1.865 56.684 54.840 -0.035 0.000 0.748 269 L CB -0.629 41.409 42.059 -0.035 0.000 0.891 269 L HN 0.487 nan 8.230 nan 0.000 0.431 270 E N -0.359 119.815 120.200 -0.042 0.000 2.077 270 E HA -0.269 4.082 4.350 0.001 0.000 0.193 270 E C 2.032 178.619 176.600 -0.022 0.000 0.989 270 E CA 1.199 57.581 56.400 -0.031 0.000 0.800 270 E CB 0.006 29.681 29.700 -0.042 0.000 0.746 270 E HN 0.351 nan 8.360 nan 0.000 0.452 271 E N 1.304 121.489 120.200 -0.025 0.000 2.051 271 E HA -0.158 4.192 4.350 0.001 0.000 0.192 271 E C 1.979 178.572 176.600 -0.011 0.000 0.991 271 E CA 0.941 57.332 56.400 -0.016 0.000 0.799 271 E CB -0.251 29.441 29.700 -0.015 0.000 0.748 271 E HN 0.173 nan 8.360 nan 0.000 0.449 272 L N 0.090 121.306 121.223 -0.012 0.000 2.012 272 L HA -0.218 4.123 4.340 0.001 0.000 0.210 272 L C 2.752 179.619 176.870 -0.005 0.000 1.073 272 L CA 1.813 56.648 54.840 -0.007 0.000 0.748 272 L CB -0.382 41.672 42.059 -0.008 0.000 0.891 272 L HN 0.168 nan 8.230 nan 0.000 0.431 273 R N -1.002 119.494 120.500 -0.005 0.000 2.092 273 R HA -0.146 4.194 4.340 0.001 0.000 0.231 273 R C 2.550 178.849 176.300 -0.001 0.000 1.119 273 R CA 1.455 57.554 56.100 -0.002 0.000 0.970 273 R CB -0.413 29.886 30.300 -0.001 0.000 0.864 273 R HN 0.288 nan 8.270 nan 0.000 0.440 274 S N 1.056 116.754 115.700 -0.003 0.000 2.368 274 S HA -0.144 4.326 4.470 0.001 0.000 0.225 274 S C 1.735 176.335 174.600 -0.001 0.000 1.030 274 S CA 1.275 59.474 58.200 -0.002 0.000 0.999 274 S CB 0.079 63.277 63.200 -0.003 0.000 0.844 274 S HN 0.216 nan 8.310 nan 0.000 0.459 275 K N 0.309 120.708 120.400 -0.002 0.000 2.057 275 K HA -0.025 4.295 4.320 0.001 0.000 0.207 275 K C 2.343 178.943 176.600 -0.001 0.000 1.049 275 K CA 1.124 57.411 56.287 -0.001 0.000 0.931 275 K CB -0.788 31.710 32.500 -0.002 0.000 0.714 275 K HN 0.506 nan 8.250 nan 0.000 0.440 276 G N 1.596 110.396 108.800 -0.000 0.000 2.469 276 G HA2 -0.276 3.685 3.960 0.001 0.000 0.219 276 G HA3 -0.276 3.685 3.960 0.001 0.000 0.219 276 G C 1.125 176.026 174.900 0.001 0.000 1.150 276 G CA 0.890 45.990 45.100 0.000 0.000 0.763 276 G HN 0.366 nan 8.290 nan 0.000 0.561 277 E N 0.255 120.456 120.200 0.001 0.000 2.474 277 E HA 0.097 4.448 4.350 0.001 0.000 0.194 277 E C 1.454 178.055 176.600 0.002 0.000 1.041 277 E CA 0.178 56.579 56.400 0.002 0.000 0.874 277 E CB 0.336 30.038 29.700 0.003 0.000 0.914 277 E HN 0.486 nan 8.360 nan 0.000 0.498 278 S N 0.443 116.144 115.700 0.001 0.000 2.655 278 S HA 0.158 4.628 4.470 0.001 0.000 0.265 278 S C 0.844 175.445 174.600 0.001 0.000 1.240 278 S CA -0.662 57.538 58.200 0.001 0.000 0.986 278 S CB 0.939 64.139 63.200 0.001 0.000 0.985 278 S HN -0.045 nan 8.310 nan 0.000 0.562 279 N N 0.397 119.097 118.700 0.001 0.000 2.449 279 N HA 0.037 4.777 4.740 0.001 0.000 0.191 279 N C 0.045 175.556 175.510 0.000 0.000 1.161 279 N CA 0.147 53.198 53.050 0.001 0.000 0.863 279 N CB -0.162 38.325 38.487 0.001 0.000 0.980 279 N HN 0.691 nan 8.380 nan 0.000 0.458 280 Q N 0.418 120.219 119.800 0.000 0.000 2.296 280 Q HA 0.076 4.416 4.340 0.001 0.000 0.262 280 Q C 0.948 176.948 176.000 -0.000 0.000 0.981 280 Q CA -0.106 55.697 55.803 -0.000 0.000 0.905 280 Q CB 0.769 29.506 28.738 -0.000 0.000 1.186 280 Q HN -0.004 nan 8.270 nan 0.000 0.399 281 M N 2.016 121.616 119.600 -0.000 0.000 2.476 281 M HA 0.009 4.489 4.480 0.001 0.000 0.262 281 M C 0.034 176.334 176.300 -0.000 0.000 1.111 281 M CA 0.585 55.885 55.300 -0.000 0.000 1.127 281 M CB -0.373 32.226 32.600 -0.000 0.000 1.376 281 M HN 0.572 nan 8.290 nan 0.000 0.465 282 N N 1.211 119.910 118.700 -0.001 0.000 2.419 282 N HA 0.206 4.946 4.740 0.001 0.000 0.277 282 N C -1.269 174.240 175.510 -0.001 0.000 1.006 282 N CA -0.331 52.718 53.050 -0.001 0.000 0.923 282 N CB 1.589 40.076 38.487 -0.001 0.000 1.140 282 N HN -0.046 nan 8.380 nan 0.000 0.488 283 L N 3.330 124.552 121.223 -0.001 0.000 2.283 283 L HA 0.132 4.473 4.340 0.001 0.000 0.287 283 L C 1.581 178.449 176.870 -0.002 0.000 1.073 283 L CA -0.009 54.830 54.840 -0.002 0.000 0.822 283 L CB 0.381 42.439 42.059 -0.002 0.000 1.186 283 L HN 0.654 nan 8.230 nan 0.000 0.436 284 D N 1.392 121.791 120.400 -0.002 0.000 2.191 284 D HA 0.033 4.673 4.640 0.001 0.000 0.221 284 D C 0.154 176.452 176.300 -0.003 0.000 1.006 284 D CA 0.441 54.440 54.000 -0.003 0.000 0.910 284 D CB -0.138 40.661 40.800 -0.002 0.000 1.031 284 D HN 0.440 nan 8.370 nan 0.000 0.447 289 K N 0.884 121.246 120.400 -0.064 0.000 2.132 289 K HA 0.516 4.836 4.320 0.001 0.000 0.241 289 K C 0.040 176.480 176.600 -0.267 0.000 1.000 289 K CA -1.141 55.010 56.287 -0.227 0.000 0.911 289 K CB 1.009 33.251 32.500 -0.429 0.000 1.093 289 K HN 0.135 nan 8.250 nan 0.000 0.460 290 Q N 1.113 120.728 119.800 -0.308 0.000 2.245 290 Q HA 0.315 4.655 4.340 0.001 0.000 0.256 290 Q C -1.076 174.707 176.000 -0.361 0.000 0.942 290 Q CA -0.300 55.388 55.803 -0.193 0.000 0.896 290 Q CB 1.081 29.760 28.738 -0.098 0.000 1.272 290 Q HN 0.458 nan 8.270 nan 0.000 0.442 291 Y N -0.289 120.033 120.300 0.036 0.000 2.429 291 Y HA 0.368 4.919 4.550 0.002 0.000 0.342 291 Y C 0.381 176.345 175.900 0.107 0.000 1.004 291 Y CA -0.567 57.588 58.100 0.091 0.000 1.075 291 Y CB 2.095 40.614 38.460 0.100 0.000 1.214 291 Y HN 0.343 nan 8.280 nan 0.000 0.455 292 T N 4.542 119.281 114.554 0.308 0.000 2.867 292 T HA 0.507 4.857 4.350 0.001 0.000 0.282 292 T C -0.500 174.383 174.700 0.304 0.000 1.000 292 T CA -0.517 61.692 62.100 0.183 0.000 1.042 292 T CB 0.534 69.444 68.868 0.069 0.000 0.973 292 T HN 0.214 nan 8.240 nan 0.000 0.465 293 I N 2.982 123.636 120.570 0.140 0.000 2.412 293 I HA 0.452 4.622 4.170 0.001 0.000 0.296 293 I C -0.575 175.600 176.117 0.096 0.000 0.987 293 I CA -0.985 60.486 61.300 0.285 0.000 1.180 293 I CB 1.011 39.138 38.000 0.211 0.000 1.340 293 I HN 0.670 nan 8.210 nan 0.000 0.455 294 Y N 5.147 125.633 120.300 0.309 0.000 2.570 294 Y HA 0.656 5.206 4.550 0.001 0.000 0.345 294 Y C -0.127 176.030 175.900 0.428 0.000 1.014 294 Y CA -0.832 57.467 58.100 0.332 0.000 1.063 294 Y CB 2.947 41.634 38.460 0.378 0.000 1.272 294 Y HN 0.400 nan 8.280 nan 0.000 0.477 295 I N 1.430 122.318 120.570 0.530 0.000 2.582 295 I HA 0.748 4.919 4.170 0.001 0.000 0.292 295 I C -1.106 175.214 176.117 0.339 0.000 1.066 295 I CA -0.860 60.706 61.300 0.443 0.000 1.053 295 I CB 1.421 39.564 38.000 0.239 0.000 1.241 295 I HN 0.763 nan 8.210 nan 0.000 0.421 296 A N 5.291 128.214 122.820 0.171 0.000 2.309 296 A HA 0.580 4.900 4.320 0.001 0.000 0.290 296 A C 0.237 177.844 177.584 0.038 0.000 1.206 296 A CA -0.154 51.689 52.037 -0.323 0.000 0.850 296 A CB 0.130 18.744 19.000 -0.643 0.000 1.118 296 A HN 0.759 nan 8.150 nan 0.000 0.523 297 T N -0.402 114.153 114.554 0.001 0.000 2.852 297 T HA 0.559 4.909 4.350 0.001 0.000 0.281 297 T C 1.504 176.221 174.700 0.029 0.000 0.993 297 T CA 0.003 62.167 62.100 0.106 0.000 0.933 297 T CB 0.862 69.812 68.868 0.137 0.000 1.187 297 T HN 1.074 nan 8.240 nan 0.000 0.559 298 A N 0.739 123.576 122.820 0.027 0.000 1.978 298 A HA -0.076 4.244 4.320 0.001 0.000 0.220 298 A C 2.537 180.108 177.584 -0.022 0.000 1.170 298 A CA 2.258 54.283 52.037 -0.019 0.000 0.636 298 A CB -1.587 17.398 19.000 -0.025 0.000 0.810 298 A HN 1.147 nan 8.150 nan 0.000 0.448 299 S N -1.990 113.703 115.700 -0.010 0.000 2.474 299 S HA 0.282 4.752 4.470 0.001 0.000 0.235 299 S C 1.638 176.213 174.600 -0.041 0.000 0.997 299 S CA 1.289 59.481 58.200 -0.015 0.000 0.949 299 S CB -0.436 62.767 63.200 0.005 0.000 0.766 299 S HN 1.961 nan 8.310 nan 0.000 0.517 300 G N 0.208 108.959 108.800 -0.081 0.000 2.217 300 G HA2 -0.253 3.707 3.960 0.001 0.000 0.246 300 G HA3 -0.253 3.707 3.960 0.001 0.000 0.246 300 G C 0.011 174.768 174.900 -0.237 0.000 0.990 300 G CA 0.217 45.231 45.100 -0.143 0.000 0.627 300 G HN 0.619 nan 8.290 nan 0.000 0.522 301 Q N -0.790 118.922 119.800 -0.147 0.000 2.316 301 Q HA 0.665 5.006 4.340 0.001 0.000 0.215 301 Q C -0.414 175.461 176.000 -0.208 0.000 1.020 301 Q CA -0.316 55.433 55.803 -0.089 0.000 0.970 301 Q CB 0.649 29.408 28.738 0.035 0.000 1.187 301 Q HN 0.267 nan 8.270 nan 0.000 0.546 302 F N -0.224 119.782 119.950 0.093 0.000 2.458 302 F HA 0.349 4.876 4.527 0.001 0.000 0.330 302 F C 0.196 176.089 175.800 0.155 0.000 1.082 302 F CA -0.517 57.575 58.000 0.155 0.000 0.995 302 F CB 1.972 41.123 39.000 0.251 0.000 1.170 302 F HN 0.241 nan 8.300 nan 0.000 0.478 303 T N 2.568 117.297 114.554 0.292 0.000 2.807 303 T HA 0.417 4.768 4.350 0.001 0.000 0.279 303 T C -0.568 174.142 174.700 0.017 0.000 0.993 303 T CA -0.603 61.543 62.100 0.077 0.000 0.970 303 T CB 1.444 70.204 68.868 -0.179 0.000 0.950 303 T HN 0.215 nan 8.240 nan 0.000 0.441 304 V N 5.106 124.951 119.914 -0.114 0.000 2.508 304 V HA 0.222 4.342 4.120 0.001 0.000 0.281 304 V C 0.263 176.208 176.094 -0.249 0.000 1.041 304 V CA -0.387 61.694 62.300 -0.365 0.000 1.016 304 V CB 0.334 31.941 31.823 -0.360 0.000 0.984 304 V HN 0.689 nan 8.190 nan 0.000 0.478 305 L N 4.639 125.729 121.223 -0.222 0.000 2.276 305 L HA 0.353 4.693 4.340 0.001 0.000 0.286 305 L C 0.691 177.446 176.870 -0.193 0.000 1.061 305 L CA -0.270 54.496 54.840 -0.122 0.000 0.807 305 L CB 0.866 42.926 42.059 0.000 0.000 1.177 305 L HN 0.646 nan 8.230 nan 0.000 0.429 306 D N 2.588 122.759 120.400 -0.382 0.000 2.493 306 D HA -0.043 4.598 4.640 0.001 0.000 0.240 306 D C 1.086 177.155 176.300 -0.384 0.000 1.142 306 D CA 0.390 54.045 54.000 -0.576 0.000 0.872 306 D CB 1.849 41.902 40.800 -1.244 0.000 1.173 306 D HN 0.756 nan 8.370 nan 0.000 0.467 307 G N 2.173 110.835 108.800 -0.229 0.000 2.448 307 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 307 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 307 G C 1.492 176.353 174.900 -0.064 0.000 1.127 307 G CA 1.016 46.051 45.100 -0.108 0.000 0.766 307 G HN 0.554 nan 8.290 nan 0.000 0.552 308 S N -0.350 115.285 115.700 -0.108 0.000 2.496 308 S HA 0.248 4.719 4.470 0.001 0.000 0.224 308 S C 0.607 175.329 174.600 0.203 0.000 0.996 308 S CA -0.475 57.738 58.200 0.023 0.000 0.927 308 S CB -0.196 63.014 63.200 0.016 0.000 0.774 308 S HN -0.030 nan 8.310 nan 0.000 0.524 309 F N 4.337 124.321 119.950 0.056 0.000 2.529 309 F HA 0.388 4.915 4.527 0.001 0.000 0.365 309 F C 1.360 177.199 175.800 0.065 0.000 1.102 309 F CA -1.629 56.413 58.000 0.069 0.000 1.271 309 F CB 0.163 39.225 39.000 0.103 0.000 1.120 309 F HN 0.222 nan 8.300 nan 0.000 0.579 310 S N 3.713 119.548 115.700 0.225 0.000 2.585 310 S HA 0.264 4.735 4.470 0.001 0.000 0.273 310 S C 1.203 175.867 174.600 0.107 0.000 1.339 310 S CA -0.811 57.464 58.200 0.125 0.000 1.028 310 S CB 0.726 63.964 63.200 0.063 0.000 0.906 310 S HN 0.593 nan 8.310 nan 0.000 0.528 311 L N 0.477 121.737 121.223 0.062 0.000 2.191 311 L HA -0.096 4.244 4.340 0.001 0.000 0.212 311 L C 2.832 179.721 176.870 0.031 0.000 1.103 311 L CA 1.653 56.516 54.840 0.038 0.000 0.769 311 L CB -0.678 41.369 42.059 -0.020 0.000 0.908 311 L HN 0.837 nan 8.230 nan 0.000 0.438 312 E N 0.901 121.111 120.200 0.016 0.000 2.058 312 E HA -0.264 4.087 4.350 0.001 0.000 0.194 312 E C 2.028 178.629 176.600 0.002 0.000 0.997 312 E CA 1.369 57.774 56.400 0.008 0.000 0.801 312 E CB -0.244 29.454 29.700 -0.004 0.000 0.746 312 E HN 0.255 nan 8.360 nan 0.000 0.450 313 L N -0.227 120.984 121.223 -0.020 0.000 2.017 313 L HA -0.105 4.236 4.340 0.001 0.000 0.208 313 L C 2.282 179.112 176.870 -0.068 0.000 1.073 313 L CA 1.449 56.231 54.840 -0.096 0.000 0.745 313 L CB -0.651 41.291 42.059 -0.194 0.000 0.894 313 L HN 0.135 nan 8.230 nan 0.000 0.432 314 V N -0.090 119.861 119.914 0.062 0.000 2.282 314 V HA -0.328 3.793 4.120 0.001 0.000 0.249 314 V C 2.844 179.064 176.094 0.210 0.000 1.057 314 V CA 1.950 64.389 62.300 0.231 0.000 1.032 314 V CB -1.236 30.749 31.823 0.270 0.000 0.645 314 V HN 0.778 nan 8.190 nan 0.000 0.447 315 S N 0.132 115.919 115.700 0.145 0.000 2.368 315 S HA -0.268 4.203 4.470 0.001 0.000 0.225 315 S C 1.824 176.522 174.600 0.162 0.000 1.030 315 S CA 1.856 60.178 58.200 0.203 0.000 0.999 315 S CB -0.514 62.777 63.200 0.151 0.000 0.844 315 S HN 0.740 nan 8.310 nan 0.000 0.459 316 E N 1.028 121.257 120.200 0.050 0.000 2.107 316 E HA -0.040 4.311 4.350 0.001 0.000 0.191 316 E C 2.202 178.755 176.600 -0.077 0.000 0.982 316 E CA 0.948 57.340 56.400 -0.013 0.000 0.809 316 E CB -0.101 29.570 29.700 -0.049 0.000 0.756 316 E HN 0.615 nan 8.360 nan 0.000 0.459 317 K N -0.351 119.946 120.400 -0.172 0.000 2.137 317 K HA -0.054 4.267 4.320 0.001 0.000 0.202 317 K C 1.018 177.375 176.600 -0.406 0.000 1.052 317 K CA 0.937 56.974 56.287 -0.417 0.000 0.961 317 K CB 0.290 32.333 32.500 -0.761 0.000 0.741 317 K HN 0.091 nan 8.250 nan 0.000 0.452 318 Y N -2.415 117.953 120.300 0.113 0.000 2.467 318 Y HA 0.079 4.630 4.550 0.001 0.000 0.259 318 Y C 1.623 177.677 175.900 0.256 0.000 1.084 318 Y CA -0.610 57.589 58.100 0.165 0.000 1.275 318 Y CB 0.102 38.676 38.460 0.191 0.000 1.208 318 Y HN 0.188 nan 8.280 nan 0.000 0.511 319 W N 1.422 122.816 121.300 0.156 0.000 2.846 319 W HA 0.054 4.714 4.660 -0.001 0.000 0.273 319 W C 0.405 176.959 176.519 0.059 0.000 1.081 319 W CA 0.694 58.104 57.345 0.108 0.000 1.692 319 W CB 0.271 29.789 29.460 0.097 0.000 1.106 319 W HN -0.168 nan 8.180 nan 0.000 0.577 320 K N 0.114 120.555 120.400 0.067 0.000 3.274 320 K HA -0.222 4.099 4.320 0.001 0.000 0.300 320 K C -0.220 176.246 176.600 -0.224 0.000 1.230 320 K CA 0.845 57.086 56.287 -0.077 0.000 0.884 320 K CB -2.210 30.246 32.500 -0.074 0.000 1.242 320 K HN 0.160 nan 8.250 nan 0.000 0.467 321 V N -2.492 117.152 119.914 -0.451 0.000 2.960 321 V HA 0.503 4.623 4.120 0.001 0.000 0.315 321 V C 0.112 176.118 176.094 -0.147 0.000 1.087 321 V CA -1.085 60.970 62.300 -0.407 0.000 0.982 321 V CB 2.021 33.455 31.823 -0.647 0.000 1.039 321 V HN 0.118 nan 8.190 nan 0.000 0.437 322 N N 2.922 121.585 118.700 -0.061 0.000 3.254 322 N HA 0.276 5.016 4.740 0.001 0.000 0.308 322 N C -0.503 175.065 175.510 0.097 0.000 1.281 322 N CA 0.065 53.137 53.050 0.038 0.000 1.212 322 N CB -0.585 37.910 38.487 0.013 0.000 1.478 322 N HN 0.713 nan 8.380 nan 0.000 0.548 323 K N 0.467 121.004 120.400 0.229 0.000 2.536 323 K HA 0.439 4.759 4.320 0.001 0.000 0.269 323 K C -2.849 174.010 176.600 0.432 0.000 0.965 323 K CA -1.815 54.653 56.287 0.302 0.000 0.860 323 K CB 1.080 33.780 32.500 0.333 0.000 1.423 323 K HN 0.009 nan 8.250 nan 0.000 0.438 324 P HA 0.043 nan 4.420 nan 0.000 0.264 324 P C -0.316 176.977 177.300 -0.012 0.000 1.183 324 P CA 0.163 63.341 63.100 0.130 0.000 0.763 324 P CB 0.360 32.123 31.700 0.104 0.000 0.807 325 M N 3.148 122.540 119.600 -0.346 0.000 2.184 325 M HA 0.062 4.542 4.480 0.001 0.000 0.351 325 M C -0.052 175.711 176.300 -0.895 0.000 1.395 325 M CA 0.334 54.955 55.300 -1.133 0.000 1.117 325 M CB 0.066 32.182 32.600 -0.807 0.000 1.708 325 M HN 0.281 nan 8.290 nan 0.000 0.468 326 E N 6.093 125.549 120.200 -1.240 0.000 2.152 326 E HA 0.367 4.718 4.350 0.001 0.000 0.285 326 E C -1.162 175.172 176.600 -0.443 0.000 1.043 326 E CA -0.125 55.910 56.400 -0.607 0.000 0.839 326 E CB 0.835 30.355 29.700 -0.300 0.000 1.069 326 E HN 0.658 nan 8.360 nan 0.000 0.399 327 L N 3.230 124.244 121.223 -0.349 0.000 2.323 327 L HA 0.572 4.912 4.340 0.001 0.000 0.265 327 L C -0.827 175.981 176.870 -0.104 0.000 1.012 327 L CA -1.081 53.727 54.840 -0.053 0.000 0.820 327 L CB 1.091 43.158 42.059 0.015 0.000 1.334 327 L HN 0.522 nan 8.230 nan 0.000 0.427 328 Y N -0.147 120.398 120.300 0.409 0.000 2.605 328 Y HA 0.562 5.113 4.550 0.001 0.000 0.343 328 Y C -0.706 175.434 175.900 0.400 0.000 1.036 328 Y CA -0.871 57.369 58.100 0.234 0.000 1.065 328 Y CB 2.019 40.522 38.460 0.071 0.000 1.288 328 Y HN 0.409 nan 8.280 nan 0.000 0.481 329 Y N -0.438 120.006 120.300 0.239 0.000 2.545 329 Y HA 0.996 5.547 4.550 0.001 0.000 0.348 329 Y C -1.062 174.968 175.900 0.216 0.000 1.002 329 Y CA -1.756 56.502 58.100 0.262 0.000 1.039 329 Y CB 1.549 39.995 38.460 -0.025 0.000 1.271 329 Y HN 0.739 nan 8.280 nan 0.000 0.467 330 A N 2.093 125.233 122.820 0.533 0.000 2.612 330 A HA 0.803 5.124 4.320 0.001 0.000 0.293 330 A C -3.329 174.484 177.584 0.382 0.000 1.075 330 A CA -2.087 50.157 52.037 0.344 0.000 0.680 330 A CB 1.332 20.297 19.000 -0.058 0.000 1.279 330 A HN 0.524 nan 8.150 nan 0.000 0.411 331 P HA 0.281 nan 4.420 nan 0.000 0.269 331 P C -0.278 176.992 177.300 -0.050 0.000 1.209 331 P CA 0.312 63.323 63.100 -0.147 0.000 0.776 331 P CB 0.446 32.028 31.700 -0.196 0.000 0.876 332 T N 3.988 118.482 114.554 -0.100 0.000 2.779 332 T HA 0.380 4.731 4.350 0.001 0.000 0.296 332 T C 0.241 174.901 174.700 -0.068 0.000 0.938 332 T CA -0.067 62.002 62.100 -0.051 0.000 1.119 332 T CB -0.173 68.662 68.868 -0.055 0.000 0.891 332 T HN 0.490 nan 8.240 nan 0.000 0.526 333 K N 0.000 120.374 120.400 -0.043 0.000 2.780 333 K HA 0.000 4.321 4.320 0.001 0.000 0.191 333 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 333 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543