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_C DATA FIRST_RESID 224 DATA SEQUENCE SEIELVFRPH PTLMEKDDSA QTRYIKTSGN ATVDHLSKYL AVRLALEELR DATA SEQUENCE SKGESNQMNL DTXXEKQYTI YIATASGQFT VLDGSFSLEL VSEKYWKVNK DATA SEQUENCE PMELYYAPTK 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 224 S HA 0.000 nan 4.470 nan 0.000 0.327 224 S C 0.000 174.575 174.600 -0.041 0.000 1.055 224 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 224 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 225 E N 0.904 121.080 120.200 -0.040 0.000 2.364 225 E HA 0.162 4.513 4.350 0.000 0.000 0.196 225 E C -0.056 176.529 176.600 -0.026 0.000 0.990 225 E CA 0.325 56.709 56.400 -0.026 0.000 0.886 225 E CB 0.192 29.880 29.700 -0.020 0.000 0.866 225 E HN 0.387 nan 8.360 nan 0.000 0.493 226 I N 3.016 123.559 120.570 -0.044 0.000 2.371 226 I HA 0.187 4.357 4.170 0.000 0.000 0.290 226 I C -0.091 175.987 176.117 -0.064 0.000 1.028 226 I CA -0.104 61.166 61.300 -0.051 0.000 1.345 226 I CB 1.196 39.153 38.000 -0.071 0.000 1.407 226 I HN 0.095 nan 8.210 nan 0.000 0.501 227 E N 7.136 127.305 120.200 -0.052 0.000 2.171 227 E HA 0.600 4.950 4.350 0.000 0.000 0.271 227 E C -1.155 175.388 176.600 -0.095 0.000 0.916 227 E CA -0.672 55.698 56.400 -0.049 0.000 0.774 227 E CB 2.476 32.175 29.700 -0.001 0.000 1.128 227 E HN 0.396 nan 8.360 nan 0.000 0.403 228 L N 2.310 123.470 121.223 -0.105 0.000 2.385 228 L HA 0.495 4.835 4.340 0.000 0.000 0.273 228 L C -0.790 176.013 176.870 -0.112 0.000 0.990 228 L CA -1.193 53.544 54.840 -0.172 0.000 0.821 228 L CB 1.958 43.862 42.059 -0.257 0.000 1.279 228 L HN 0.265 nan 8.230 nan 0.000 0.412 229 V N 3.405 123.224 119.914 -0.158 0.000 2.311 229 V HA 0.331 4.451 4.120 0.000 0.000 0.275 229 V C -0.697 175.297 176.094 -0.166 0.000 1.022 229 V CA -0.272 61.915 62.300 -0.188 0.000 0.830 229 V CB 1.205 32.952 31.823 -0.126 0.000 1.012 229 V HN 0.378 nan 8.190 nan 0.000 0.452 230 F N 6.369 126.120 119.950 -0.331 0.000 2.426 230 F HA 0.717 5.245 4.527 0.000 0.000 0.348 230 F C 0.236 175.925 175.800 -0.186 0.000 1.124 230 F CA -1.158 56.704 58.000 -0.230 0.000 1.008 230 F CB 1.193 40.131 39.000 -0.102 0.000 1.139 230 F HN 0.396 nan 8.300 nan 0.000 0.452 231 R N 5.150 125.458 120.500 -0.319 0.000 2.837 231 R HA 0.491 4.831 4.340 0.000 0.000 0.271 231 R C -2.755 173.166 176.300 -0.631 0.000 0.993 231 R CA -2.165 53.715 56.100 -0.366 0.000 0.931 231 R CB 1.987 32.112 30.300 -0.292 0.000 1.206 231 R HN 0.317 nan 8.270 nan 0.000 0.474 232 P HA -0.088 nan 4.420 nan 0.000 0.268 232 P C -0.798 176.243 177.300 -0.432 0.000 1.205 232 P CA 0.095 62.592 63.100 -1.004 0.000 0.771 232 P CB 0.346 31.729 31.700 -0.529 0.000 0.858 233 H N 5.478 124.226 119.070 -0.537 0.000 3.107 233 H HA -0.011 4.545 4.556 0.000 0.000 0.301 233 H C -1.438 173.607 175.328 -0.472 0.000 0.981 233 H CA -1.076 54.618 56.048 -0.589 0.000 1.443 233 H CB 0.215 29.550 29.762 -0.712 0.000 1.479 233 H HN 0.264 nan 8.280 nan 0.000 0.564 234 P HA -0.129 nan 4.420 nan 0.000 0.216 234 P C 1.077 178.349 177.300 -0.046 0.000 1.153 234 P CA 1.900 64.895 63.100 -0.175 0.000 0.858 234 P CB 0.357 31.940 31.700 -0.196 0.000 0.789 235 T N -1.679 112.925 114.554 0.083 0.000 3.039 235 T HA 0.085 4.435 4.350 0.000 0.000 0.250 235 T C 1.208 175.836 174.700 -0.121 0.000 1.052 235 T CA 0.436 62.532 62.100 -0.006 0.000 1.125 235 T CB -0.417 68.460 68.868 0.015 0.000 0.908 235 T HN -0.080 nan 8.240 nan 0.000 0.473 236 L N 0.929 121.988 121.223 -0.272 0.000 2.627 236 L HA 0.346 4.686 4.340 0.000 0.000 0.233 236 L C 0.933 177.698 176.870 -0.175 0.000 1.144 236 L CA 0.336 54.970 54.840 -0.344 0.000 0.892 236 L CB -1.190 40.478 42.059 -0.651 0.000 1.039 236 L HN 0.301 nan 8.230 nan 0.000 0.442 237 M N -0.294 119.232 119.600 -0.123 0.000 2.061 237 M HA -0.013 4.467 4.480 0.000 0.000 0.266 237 M C 0.617 176.887 176.300 -0.049 0.000 1.284 237 M CA 0.369 55.620 55.300 -0.081 0.000 1.112 237 M CB 0.222 32.775 32.600 -0.078 0.000 1.365 237 M HN -0.034 nan 8.290 nan 0.000 0.453 238 E N 0.807 120.995 120.200 -0.021 0.000 2.092 238 E HA 0.143 4.493 4.350 0.000 0.000 0.271 238 E C 0.372 176.963 176.600 -0.015 0.000 0.919 238 E CA -0.230 56.161 56.400 -0.014 0.000 0.760 238 E CB 0.996 30.698 29.700 0.002 0.000 1.106 238 E HN 0.525 nan 8.360 nan 0.000 0.408 239 K N 3.578 123.966 120.400 -0.020 0.000 2.127 239 K HA -0.295 4.026 4.320 0.000 0.000 0.212 239 K C 0.301 176.895 176.600 -0.010 0.000 1.050 239 K CA 2.336 58.613 56.287 -0.017 0.000 0.929 239 K CB 0.001 32.492 32.500 -0.015 0.000 0.715 239 K HN 0.513 nan 8.250 nan 0.000 0.457 240 D N 0.935 121.331 120.400 -0.006 0.000 2.371 240 D HA -0.024 4.616 4.640 0.000 0.000 0.221 240 D C -0.104 176.197 176.300 0.002 0.000 0.986 240 D CA 0.654 54.653 54.000 -0.002 0.000 0.899 240 D CB -0.057 40.742 40.800 -0.001 0.000 0.902 240 D HN 0.263 nan 8.370 nan 0.000 0.530 241 D N -0.435 119.967 120.400 0.003 0.000 2.312 241 D HA 0.075 4.715 4.640 0.000 0.000 0.248 241 D C 0.165 176.468 176.300 0.005 0.000 1.086 241 D CA -0.165 53.842 54.000 0.011 0.000 0.948 241 D CB 1.354 42.170 40.800 0.027 0.000 1.162 241 D HN -0.138 nan 8.370 nan 0.000 0.446 242 S N -0.049 115.657 115.700 0.009 0.000 2.568 242 S HA 0.206 4.676 4.470 0.000 0.000 0.282 242 S C 0.532 175.130 174.600 -0.003 0.000 1.338 242 S CA -0.217 57.986 58.200 0.005 0.000 1.045 242 S CB 0.727 63.931 63.200 0.007 0.000 0.873 242 S HN 0.457 nan 8.310 nan 0.000 0.516 243 A N 4.204 127.018 122.820 -0.010 0.000 2.423 243 A HA 0.278 4.598 4.320 0.000 0.000 0.246 243 A C 0.454 178.022 177.584 -0.026 0.000 1.278 243 A CA -0.312 51.708 52.037 -0.029 0.000 0.903 243 A CB 0.027 19.012 19.000 -0.025 0.000 0.997 243 A HN 0.759 nan 8.150 nan 0.000 0.510 244 Q N 1.743 121.538 119.800 -0.009 0.000 2.244 244 Q HA 0.089 4.430 4.340 0.000 0.000 0.278 244 Q C -0.143 175.838 176.000 -0.032 0.000 1.093 244 Q CA 0.588 56.390 55.803 -0.002 0.000 0.916 244 Q CB 0.019 28.765 28.738 0.014 0.000 1.159 244 Q HN 0.388 nan 8.270 nan 0.000 0.384 245 T N 4.229 118.749 114.554 -0.057 0.000 2.928 245 T HA 0.122 4.473 4.350 0.000 0.000 0.305 245 T C 0.511 175.055 174.700 -0.260 0.000 1.035 245 T CA 0.120 62.109 62.100 -0.185 0.000 1.145 245 T CB 0.457 69.189 68.868 -0.227 0.000 0.963 245 T HN 0.288 nan 8.240 nan 0.000 0.545 246 R N 1.587 121.906 120.500 -0.301 0.000 2.589 246 R HA 0.436 4.776 4.340 0.000 0.000 0.293 246 R C -1.249 174.805 176.300 -0.411 0.000 0.963 246 R CA -0.701 55.281 56.100 -0.196 0.000 0.905 246 R CB 1.281 31.607 30.300 0.044 0.000 1.144 246 R HN 0.584 nan 8.270 nan 0.000 0.459 247 Y N 2.667 123.011 120.300 0.073 0.000 2.334 247 Y HA 0.472 5.022 4.550 0.000 0.000 0.336 247 Y C 0.058 175.971 175.900 0.021 0.000 0.960 247 Y CA -0.601 57.521 58.100 0.037 0.000 1.164 247 Y CB 1.163 39.636 38.460 0.022 0.000 1.155 247 Y HN 0.290 nan 8.280 nan 0.000 0.478 248 I N 3.836 124.452 120.570 0.077 0.000 2.545 248 I HA 0.440 4.610 4.170 0.000 0.000 0.292 248 I C -0.771 175.309 176.117 -0.062 0.000 1.040 248 I CA -1.005 60.283 61.300 -0.020 0.000 1.068 248 I CB 2.249 40.188 38.000 -0.102 0.000 1.251 248 I HN 0.428 nan 8.210 nan 0.000 0.424 249 K N 3.282 123.632 120.400 -0.084 0.000 2.324 249 K HA 0.774 5.095 4.320 0.000 0.000 0.253 249 K C -0.777 175.741 176.600 -0.137 0.000 0.932 249 K CA -0.591 55.643 56.287 -0.088 0.000 0.799 249 K CB 2.626 35.096 32.500 -0.050 0.000 1.154 249 K HN 0.640 nan 8.250 nan 0.000 0.425 250 T N -0.533 113.940 114.554 -0.134 0.000 2.661 250 T HA 0.174 4.524 4.350 0.000 0.000 0.305 250 T C -1.302 173.327 174.700 -0.118 0.000 1.441 250 T CA -0.525 61.485 62.100 -0.150 0.000 0.999 250 T CB 1.364 70.105 68.868 -0.212 0.000 1.650 250 T HN 0.486 nan 8.240 nan 0.000 0.489 251 S N -0.319 115.307 115.700 -0.123 0.000 2.565 251 S HA 0.441 4.911 4.470 0.000 0.000 0.276 251 S C 1.675 176.219 174.600 -0.093 0.000 1.326 251 S CA 0.397 58.538 58.200 -0.098 0.000 1.045 251 S CB 0.528 63.666 63.200 -0.102 0.000 0.918 251 S HN 0.996 nan 8.310 nan 0.000 0.505 252 G N 3.512 112.274 108.800 -0.064 0.000 2.498 252 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 252 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 252 G C 1.192 176.066 174.900 -0.044 0.000 1.119 252 G CA 0.222 45.294 45.100 -0.047 0.000 0.766 252 G HN 0.759 nan 8.290 nan 0.000 0.552 253 N N 0.944 119.608 118.700 -0.060 0.000 2.446 253 N HA 0.092 4.832 4.740 0.000 0.000 0.179 253 N C 1.372 176.828 175.510 -0.089 0.000 1.054 253 N CA 0.519 53.536 53.050 -0.054 0.000 0.905 253 N CB -0.024 38.430 38.487 -0.054 0.000 0.973 253 N HN 0.309 nan 8.380 nan 0.000 0.448 254 A N 1.230 123.958 122.820 -0.155 0.000 2.561 254 A HA 0.199 4.519 4.320 0.000 0.000 0.234 254 A C 0.969 178.535 177.584 -0.031 0.000 1.055 254 A CA 0.158 52.050 52.037 -0.241 0.000 0.756 254 A CB -0.066 18.796 19.000 -0.230 0.000 0.986 254 A HN 0.330 nan 8.150 nan 0.000 0.505 255 T N -0.710 113.950 114.554 0.177 0.000 2.912 255 T HA 0.415 4.765 4.350 0.000 0.000 0.280 255 T C 1.147 175.946 174.700 0.165 0.000 0.989 255 T CA -0.165 62.069 62.100 0.224 0.000 0.995 255 T CB 0.983 70.013 68.868 0.269 0.000 1.077 255 T HN 0.494 nan 8.240 nan 0.000 0.531 256 V N 1.150 121.134 119.914 0.116 0.000 2.380 256 V HA -0.168 3.952 4.120 0.000 0.000 0.251 256 V C 2.484 178.608 176.094 0.051 0.000 1.063 256 V CA 2.158 64.495 62.300 0.061 0.000 1.055 256 V CB -0.883 30.963 31.823 0.038 0.000 0.657 256 V HN 0.875 nan 8.190 nan 0.000 0.455 257 D N -0.884 119.535 120.400 0.033 0.000 2.117 257 D HA -0.162 4.478 4.640 0.000 0.000 0.197 257 D C 2.067 178.354 176.300 -0.023 0.000 0.987 257 D CA 1.534 55.521 54.000 -0.022 0.000 0.829 257 D CB -0.288 40.458 40.800 -0.089 0.000 0.961 257 D HN 0.611 nan 8.370 nan 0.000 0.460 258 H N -0.351 118.728 119.070 0.017 0.000 2.352 258 H HA -0.080 4.477 4.556 0.000 0.000 0.299 258 H C 1.908 177.259 175.328 0.038 0.000 1.097 258 H CA 0.964 57.023 56.048 0.020 0.000 1.311 258 H CB -0.124 29.633 29.762 -0.009 0.000 1.377 258 H HN 0.046 nan 8.280 nan 0.000 0.504 259 L N -0.355 120.945 121.223 0.127 0.000 2.056 259 L HA -0.117 4.223 4.340 0.000 0.000 0.207 259 L C 2.429 179.378 176.870 0.132 0.000 1.078 259 L CA 1.623 56.495 54.840 0.054 0.000 0.749 259 L CB -0.800 41.189 42.059 -0.117 0.000 0.901 259 L HN 0.182 nan 8.230 nan 0.000 0.433 260 S N -0.704 115.069 115.700 0.122 0.000 2.368 260 S HA -0.275 4.195 4.470 0.000 0.000 0.225 260 S C 2.216 176.891 174.600 0.126 0.000 1.030 260 S CA 1.815 60.107 58.200 0.153 0.000 0.999 260 S CB -0.327 62.953 63.200 0.134 0.000 0.844 260 S HN 0.551 nan 8.310 nan 0.000 0.459 261 K N -0.823 119.638 120.400 0.102 0.000 2.057 261 K HA -0.151 4.169 4.320 0.000 0.000 0.206 261 K C 2.086 178.737 176.600 0.085 0.000 1.050 261 K CA 1.493 57.827 56.287 0.079 0.000 0.935 261 K CB -0.507 32.020 32.500 0.044 0.000 0.715 261 K HN 0.526 nan 8.250 nan 0.000 0.439 262 Y N 1.602 121.909 120.300 0.012 0.000 2.114 262 Y HA -0.304 4.247 4.550 0.000 0.000 0.282 262 Y C 1.948 177.826 175.900 -0.037 0.000 1.165 262 Y CA 1.815 59.913 58.100 -0.004 0.000 1.148 262 Y CB -0.570 37.885 38.460 -0.007 0.000 0.972 262 Y HN 0.146 nan 8.280 nan 0.000 0.504 263 L N 0.866 122.005 121.223 -0.139 0.000 2.012 263 L HA -0.153 4.187 4.340 0.000 0.000 0.210 263 L C 2.491 179.109 176.870 -0.419 0.000 1.073 263 L CA 2.313 56.931 54.840 -0.370 0.000 0.748 263 L CB -1.503 40.334 42.059 -0.371 0.000 0.891 263 L HN 0.319 nan 8.230 nan 0.000 0.431 264 A N -1.122 121.574 122.820 -0.207 0.000 1.883 264 A HA -0.175 4.145 4.320 0.000 0.000 0.217 264 A C 2.268 179.794 177.584 -0.098 0.000 1.186 264 A CA 2.255 54.268 52.037 -0.041 0.000 0.624 264 A CB -1.219 17.848 19.000 0.111 0.000 0.822 264 A HN 0.329 nan 8.150 nan 0.000 0.444 265 V N 0.202 120.040 119.914 -0.128 0.000 2.295 265 V HA -0.255 3.866 4.120 0.000 0.000 0.246 265 V C 2.734 178.708 176.094 -0.200 0.000 1.049 265 V CA 2.126 64.348 62.300 -0.129 0.000 1.024 265 V CB -0.825 30.944 31.823 -0.090 0.000 0.648 265 V HN 0.473 nan 8.190 nan 0.000 0.447 266 R N -0.319 119.958 120.500 -0.372 0.000 2.081 266 R HA -0.071 4.270 4.340 0.000 0.000 0.235 266 R C 2.279 178.435 176.300 -0.240 0.000 1.131 266 R CA 1.368 57.246 56.100 -0.369 0.000 0.960 266 R CB -0.697 29.234 30.300 -0.615 0.000 0.856 266 R HN 0.445 nan 8.270 nan 0.000 0.436 267 L N 0.148 121.219 121.223 -0.253 0.000 2.046 267 L HA -0.139 4.202 4.340 0.000 0.000 0.208 267 L C 2.686 179.500 176.870 -0.093 0.000 1.077 267 L CA 1.288 56.025 54.840 -0.171 0.000 0.747 267 L CB -0.615 41.330 42.059 -0.189 0.000 0.896 267 L HN 0.177 nan 8.230 nan 0.000 0.432 268 A N 0.062 122.834 122.820 -0.080 0.000 1.898 268 A HA -0.137 4.183 4.320 0.000 0.000 0.216 268 A C 2.248 179.805 177.584 -0.045 0.000 1.181 268 A CA 1.274 53.286 52.037 -0.043 0.000 0.620 268 A CB -0.602 18.380 19.000 -0.030 0.000 0.819 268 A HN 0.340 nan 8.150 nan 0.000 0.442 269 L N -0.795 120.390 121.223 -0.062 0.000 2.056 269 L HA -0.195 4.145 4.340 0.000 0.000 0.207 269 L C 2.591 179.436 176.870 -0.042 0.000 1.078 269 L CA 1.612 56.423 54.840 -0.049 0.000 0.749 269 L CB -0.552 41.474 42.059 -0.056 0.000 0.901 269 L HN 0.462 nan 8.230 nan 0.000 0.433 270 E N -0.148 120.019 120.200 -0.055 0.000 2.110 270 E HA -0.281 4.069 4.350 0.000 0.000 0.193 270 E C 2.006 178.589 176.600 -0.029 0.000 0.988 270 E CA 1.347 57.722 56.400 -0.042 0.000 0.804 270 E CB 0.035 29.703 29.700 -0.054 0.000 0.745 270 E HN 0.422 nan 8.360 nan 0.000 0.458 271 E N 1.164 121.347 120.200 -0.029 0.000 2.072 271 E HA -0.161 4.189 4.350 0.000 0.000 0.191 271 E C 1.965 178.557 176.600 -0.013 0.000 0.985 271 E CA 0.822 57.211 56.400 -0.017 0.000 0.801 271 E CB -0.195 29.497 29.700 -0.013 0.000 0.750 271 E HN 0.184 nan 8.360 nan 0.000 0.452 272 L N 0.186 121.400 121.223 -0.016 0.000 2.017 272 L HA -0.145 4.196 4.340 0.000 0.000 0.208 272 L C 2.820 179.684 176.870 -0.010 0.000 1.073 272 L CA 1.568 56.401 54.840 -0.012 0.000 0.745 272 L CB -0.289 41.762 42.059 -0.013 0.000 0.894 272 L HN 0.158 nan 8.230 nan 0.000 0.432 273 R N -1.137 119.356 120.500 -0.012 0.000 2.096 273 R HA -0.156 4.184 4.340 0.000 0.000 0.235 273 R C 2.540 178.836 176.300 -0.006 0.000 1.127 273 R CA 1.471 57.566 56.100 -0.008 0.000 0.968 273 R CB -0.440 29.854 30.300 -0.009 0.000 0.861 273 R HN 0.275 nan 8.270 nan 0.000 0.440 274 S N 0.974 116.669 115.700 -0.008 0.000 2.356 274 S HA -0.152 4.319 4.470 0.000 0.000 0.223 274 S C 1.752 176.350 174.600 -0.004 0.000 1.032 274 S CA 1.343 59.539 58.200 -0.005 0.000 1.005 274 S CB 0.061 63.257 63.200 -0.006 0.000 0.867 274 S HN 0.221 nan 8.310 nan 0.000 0.449 275 K N 0.120 120.517 120.400 -0.005 0.000 2.097 275 K HA -0.017 4.303 4.320 0.000 0.000 0.206 275 K C 2.284 178.882 176.600 -0.003 0.000 1.049 275 K CA 1.018 57.303 56.287 -0.004 0.000 0.933 275 K CB -0.651 31.847 32.500 -0.004 0.000 0.717 275 K HN 0.510 nan 8.250 nan 0.000 0.442 276 G N 1.292 110.089 108.800 -0.004 0.000 2.442 276 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 276 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 276 G C 1.139 176.038 174.900 -0.002 0.000 1.141 276 G CA 0.709 45.807 45.100 -0.003 0.000 0.763 276 G HN 0.335 nan 8.290 nan 0.000 0.554 277 E N 0.211 120.410 120.200 -0.002 0.000 2.442 277 E HA 0.097 4.447 4.350 0.000 0.000 0.195 277 E C 1.438 178.037 176.600 -0.001 0.000 1.030 277 E CA 0.097 56.496 56.400 -0.001 0.000 0.869 277 E CB 0.291 29.991 29.700 -0.001 0.000 0.857 277 E HN 0.466 nan 8.360 nan 0.000 0.505 278 S N 0.312 116.011 115.700 -0.001 0.000 2.614 278 S HA 0.126 4.596 4.470 0.000 0.000 0.265 278 S C 0.932 175.531 174.600 -0.001 0.000 1.303 278 S CA -0.699 57.500 58.200 -0.001 0.000 1.000 278 S CB 0.936 64.135 63.200 -0.001 0.000 0.935 278 S HN 0.001 nan 8.310 nan 0.000 0.551 279 N N 0.757 119.457 118.700 -0.001 0.000 2.512 279 N HA -0.010 4.730 4.740 0.000 0.000 0.183 279 N C -0.114 175.395 175.510 -0.001 0.000 1.073 279 N CA 0.509 53.559 53.050 -0.001 0.000 0.911 279 N CB -0.413 38.074 38.487 -0.000 0.000 0.964 279 N HN 0.616 nan 8.380 nan 0.000 0.447 280 Q N -0.035 119.764 119.800 -0.001 0.000 2.332 280 Q HA 0.132 4.472 4.340 0.000 0.000 0.263 280 Q C 1.223 177.222 176.000 -0.001 0.000 0.979 280 Q CA 0.183 55.985 55.803 -0.001 0.000 0.885 280 Q CB 0.698 29.435 28.738 -0.002 0.000 1.218 280 Q HN -0.001 nan 8.270 nan 0.000 0.405 281 M N 0.752 120.351 119.600 -0.002 0.000 2.476 281 M HA 0.084 4.564 4.480 0.000 0.000 0.262 281 M C -0.415 175.884 176.300 -0.002 0.000 1.111 281 M CA 0.625 55.924 55.300 -0.002 0.000 1.127 281 M CB -0.043 32.556 32.600 -0.001 0.000 1.376 281 M HN 0.514 nan 8.290 nan 0.000 0.465 282 N N 0.826 119.525 118.700 -0.002 0.000 2.438 282 N HA 0.376 5.117 4.740 0.000 0.000 0.282 282 N C -0.292 175.216 175.510 -0.003 0.000 1.037 282 N CA -0.272 52.777 53.050 -0.002 0.000 0.942 282 N CB 1.722 40.208 38.487 -0.002 0.000 1.136 282 N HN -0.016 nan 8.380 nan 0.000 0.481 283 L N 1.484 122.705 121.223 -0.003 0.000 2.970 283 L HA 0.503 4.843 4.340 0.000 0.000 0.214 283 L C 0.596 177.464 176.870 -0.004 0.000 1.317 283 L CA 0.102 54.940 54.840 -0.003 0.000 1.187 283 L CB 0.308 42.364 42.059 -0.004 0.000 2.155 283 L HN 0.767 nan 8.230 nan 0.000 0.554 284 D N -4.467 115.931 120.400 -0.004 0.000 3.213 284 D HA 0.233 4.874 4.640 0.000 0.000 0.357 284 D C -0.874 175.423 176.300 -0.005 0.000 1.446 284 D CA -0.566 53.431 54.000 -0.004 0.000 0.893 284 D CB 0.133 40.930 40.800 -0.004 0.000 1.466 284 D HN 0.307 nan 8.370 nan 0.000 0.541 289 K N 0.285 120.647 120.400 -0.063 0.000 2.443 289 K HA 0.687 5.007 4.320 0.000 0.000 0.251 289 K C -0.741 175.732 176.600 -0.212 0.000 0.972 289 K CA -0.740 55.428 56.287 -0.198 0.000 0.833 289 K CB 2.608 34.879 32.500 -0.381 0.000 1.317 289 K HN 0.325 nan 8.250 nan 0.000 0.441 290 Q N 0.780 120.423 119.800 -0.262 0.000 2.215 290 Q HA 0.397 4.737 4.340 0.000 0.000 0.256 290 Q C -1.207 174.587 176.000 -0.343 0.000 0.972 290 Q CA -0.755 54.957 55.803 -0.152 0.000 0.889 290 Q CB 1.426 30.125 28.738 -0.065 0.000 1.281 290 Q HN 0.458 nan 8.270 nan 0.000 0.456 291 Y N -0.522 119.793 120.300 0.024 0.000 2.446 291 Y HA 0.315 4.866 4.550 0.000 0.000 0.345 291 Y C -0.005 175.930 175.900 0.059 0.000 0.984 291 Y CA -0.678 57.464 58.100 0.069 0.000 1.058 291 Y CB 2.279 40.792 38.460 0.088 0.000 1.220 291 Y HN 0.406 nan 8.280 nan 0.000 0.455 292 T N 4.592 119.269 114.554 0.206 0.000 2.875 292 T HA 0.500 4.850 4.350 0.000 0.000 0.284 292 T C -0.437 174.295 174.700 0.053 0.000 0.995 292 T CA -0.510 61.596 62.100 0.011 0.000 1.060 292 T CB 0.470 69.243 68.868 -0.158 0.000 0.967 292 T HN 0.225 nan 8.240 nan 0.000 0.476 293 I N 3.199 123.731 120.570 -0.063 0.000 2.412 293 I HA 0.446 4.616 4.170 0.000 0.000 0.296 293 I C -0.614 175.454 176.117 -0.081 0.000 0.987 293 I CA -0.931 60.441 61.300 0.120 0.000 1.180 293 I CB 1.002 39.097 38.000 0.159 0.000 1.340 293 I HN 0.671 nan 8.210 nan 0.000 0.455 294 Y N 5.243 125.705 120.300 0.269 0.000 2.570 294 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 294 Y C -0.103 175.997 175.900 0.334 0.000 1.014 294 Y CA -0.865 57.392 58.100 0.261 0.000 1.063 294 Y CB 2.846 41.476 38.460 0.283 0.000 1.272 294 Y HN 0.404 nan 8.280 nan 0.000 0.477 295 I N 1.210 122.046 120.570 0.444 0.000 2.647 295 I HA 0.763 4.933 4.170 0.000 0.000 0.295 295 I C -0.757 175.594 176.117 0.389 0.000 1.078 295 I CA -0.931 60.629 61.300 0.434 0.000 1.048 295 I CB 1.468 39.607 38.000 0.231 0.000 1.239 295 I HN 0.815 nan 8.210 nan 0.000 0.421 296 A N 4.158 127.183 122.820 0.342 0.000 2.425 296 A HA 0.587 4.908 4.320 0.000 0.000 0.249 296 A C -0.046 177.521 177.584 -0.029 0.000 1.084 296 A CA 0.258 52.187 52.037 -0.179 0.000 0.781 296 A CB 0.085 18.933 19.000 -0.253 0.000 1.019 296 A HN 0.732 nan 8.150 nan 0.000 0.490 297 T N -1.240 113.225 114.554 -0.148 0.000 2.901 297 T HA 0.717 5.067 4.350 0.000 0.000 0.293 297 T C -0.200 174.457 174.700 -0.072 0.000 1.084 297 T CA -0.123 61.965 62.100 -0.019 0.000 1.008 297 T CB 1.458 70.361 68.868 0.057 0.000 1.170 297 T HN 1.656 nan 8.240 nan 0.000 0.509 298 A N 1.825 124.632 122.820 -0.023 0.000 2.451 298 A HA 0.601 4.921 4.320 0.000 0.000 0.266 298 A C 0.268 177.838 177.584 -0.023 0.000 1.119 298 A CA -0.361 51.657 52.037 -0.033 0.000 0.786 298 A CB -0.642 18.348 19.000 -0.017 0.000 1.061 298 A HN 0.887 nan 8.150 nan 0.000 0.503 299 S N 0.824 116.501 115.700 -0.039 0.000 2.549 299 S HA 0.672 5.142 4.470 0.000 0.000 0.280 299 S C 0.547 175.096 174.600 -0.086 0.000 1.109 299 S CA 0.011 58.173 58.200 -0.063 0.000 0.905 299 S CB 1.775 64.951 63.200 -0.041 0.000 1.081 299 S HN 2.222 nan 8.310 nan 0.000 0.477 300 G N 2.191 110.913 108.800 -0.129 0.000 2.366 300 G HA2 -0.209 3.751 3.960 0.000 0.000 0.299 300 G HA3 -0.209 3.751 3.960 0.000 0.000 0.299 300 G C -0.183 174.633 174.900 -0.141 0.000 1.020 300 G CA 1.012 46.033 45.100 -0.132 0.000 1.026 300 G HN 0.904 nan 8.290 nan 0.000 0.512 301 Q N -1.770 117.867 119.800 -0.272 0.000 2.648 301 Q HA 0.811 5.151 4.340 0.000 0.000 0.300 301 Q C -1.664 174.066 176.000 -0.451 0.000 0.954 301 Q CA -1.294 54.403 55.803 -0.178 0.000 0.757 301 Q CB 1.318 30.032 28.738 -0.041 0.000 1.482 301 Q HN 0.347 nan 8.270 nan 0.000 0.437 302 F N 0.190 120.151 119.950 0.018 0.000 2.561 302 F HA 0.437 4.964 4.527 0.000 0.000 0.313 302 F C -0.522 175.388 175.800 0.182 0.000 1.126 302 F CA -0.556 57.475 58.000 0.052 0.000 0.918 302 F CB 2.855 41.815 39.000 -0.066 0.000 1.199 302 F HN 0.433 nan 8.300 nan 0.000 0.444 303 T N 3.278 118.016 114.554 0.305 0.000 2.767 303 T HA 0.409 4.759 4.350 0.000 0.000 0.288 303 T C -0.216 174.580 174.700 0.159 0.000 0.963 303 T CA -0.492 61.716 62.100 0.180 0.000 1.019 303 T CB 1.236 70.111 68.868 0.011 0.000 0.923 303 T HN 0.223 nan 8.240 nan 0.000 0.468 304 V N 5.406 125.366 119.914 0.077 0.000 2.555 304 V HA 0.222 4.343 4.120 0.000 0.000 0.286 304 V C 0.254 176.256 176.094 -0.153 0.000 1.044 304 V CA -0.340 61.871 62.300 -0.149 0.000 1.026 304 V CB 0.449 32.166 31.823 -0.177 0.000 0.981 304 V HN 0.673 nan 8.190 nan 0.000 0.480 305 L N 4.475 125.585 121.223 -0.188 0.000 2.289 305 L HA 0.411 4.751 4.340 0.000 0.000 0.285 305 L C 0.563 177.259 176.870 -0.290 0.000 1.049 305 L CA -0.376 54.366 54.840 -0.163 0.000 0.804 305 L CB 1.096 43.130 42.059 -0.041 0.000 1.195 305 L HN 0.616 nan 8.230 nan 0.000 0.428 306 D N 2.330 122.366 120.400 -0.607 0.000 2.455 306 D HA -0.037 4.604 4.640 0.000 0.000 0.241 306 D C 1.082 177.084 176.300 -0.496 0.000 1.138 306 D CA 0.377 53.953 54.000 -0.706 0.000 0.877 306 D CB 1.884 41.936 40.800 -1.246 0.000 1.187 306 D HN 0.767 nan 8.370 nan 0.000 0.451 307 G N 2.059 110.702 108.800 -0.261 0.000 2.470 307 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 307 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 307 G C 1.457 176.320 174.900 -0.063 0.000 1.121 307 G CA 0.980 46.005 45.100 -0.124 0.000 0.766 307 G HN 0.540 nan 8.290 nan 0.000 0.553 308 S N -0.331 115.316 115.700 -0.089 0.000 2.527 308 S HA 0.260 4.730 4.470 0.000 0.000 0.222 308 S C 0.560 175.306 174.600 0.243 0.000 0.985 308 S CA -0.531 57.704 58.200 0.059 0.000 0.921 308 S CB -0.183 63.056 63.200 0.064 0.000 0.772 308 S HN -0.027 nan 8.310 nan 0.000 0.529 309 F N 4.397 124.382 119.950 0.058 0.000 2.529 309 F HA 0.378 4.905 4.527 0.000 0.000 0.365 309 F C 1.389 177.227 175.800 0.062 0.000 1.102 309 F CA -1.611 56.432 58.000 0.071 0.000 1.271 309 F CB 0.039 39.099 39.000 0.099 0.000 1.120 309 F HN 0.228 nan 8.300 nan 0.000 0.579 310 S N 3.765 119.597 115.700 0.221 0.000 2.593 310 S HA 0.273 4.743 4.470 0.000 0.000 0.269 310 S C 1.164 175.827 174.600 0.105 0.000 1.334 310 S CA -0.797 57.475 58.200 0.121 0.000 1.015 310 S CB 0.771 64.007 63.200 0.059 0.000 0.912 310 S HN 0.592 nan 8.310 nan 0.000 0.541 311 L N 0.727 121.981 121.223 0.052 0.000 2.201 311 L HA -0.059 4.282 4.340 0.000 0.000 0.212 311 L C 2.869 179.757 176.870 0.031 0.000 1.105 311 L CA 1.585 56.443 54.840 0.030 0.000 0.775 311 L CB -0.628 41.409 42.059 -0.036 0.000 0.913 311 L HN 0.942 nan 8.230 nan 0.000 0.440 312 E N 0.888 121.098 120.200 0.017 0.000 2.058 312 E HA -0.294 4.056 4.350 0.000 0.000 0.194 312 E C 2.234 178.847 176.600 0.022 0.000 0.997 312 E CA 1.489 57.899 56.400 0.016 0.000 0.801 312 E CB -0.084 29.616 29.700 0.001 0.000 0.746 312 E HN 0.304 nan 8.360 nan 0.000 0.450 313 L N 0.688 121.914 121.223 0.005 0.000 2.042 313 L HA -0.159 4.181 4.340 0.000 0.000 0.210 313 L C 2.308 179.183 176.870 0.010 0.000 1.076 313 L CA 1.458 56.270 54.840 -0.046 0.000 0.749 313 L CB -0.549 41.429 42.059 -0.136 0.000 0.893 313 L HN 0.084 nan 8.230 nan 0.000 0.432 314 V N -0.013 119.972 119.914 0.118 0.000 2.332 314 V HA -0.294 3.826 4.120 0.000 0.000 0.248 314 V C 2.755 179.013 176.094 0.273 0.000 1.055 314 V CA 1.861 64.329 62.300 0.281 0.000 1.038 314 V CB -1.076 30.904 31.823 0.261 0.000 0.651 314 V HN 0.767 nan 8.190 nan 0.000 0.450 315 S N -0.351 115.458 115.700 0.183 0.000 2.368 315 S HA -0.190 4.281 4.470 0.000 0.000 0.224 315 S C 1.813 176.547 174.600 0.222 0.000 1.029 315 S CA 1.261 59.609 58.200 0.248 0.000 0.988 315 S CB -0.368 62.939 63.200 0.179 0.000 0.838 315 S HN 0.629 nan 8.310 nan 0.000 0.462 316 E N 1.562 121.824 120.200 0.103 0.000 2.046 316 E HA 0.003 4.353 4.350 0.000 0.000 0.190 316 E C 2.066 178.653 176.600 -0.021 0.000 0.982 316 E CA 1.030 57.451 56.400 0.034 0.000 0.800 316 E CB -0.319 29.375 29.700 -0.011 0.000 0.756 316 E HN 0.442 nan 8.360 nan 0.000 0.449 317 K N -0.086 120.260 120.400 -0.090 0.000 2.025 317 K HA -0.098 4.223 4.320 0.000 0.000 0.207 317 K C 1.693 178.100 176.600 -0.322 0.000 1.049 317 K CA 1.297 57.397 56.287 -0.311 0.000 0.933 317 K CB -0.120 32.033 32.500 -0.579 0.000 0.714 317 K HN 0.108 nan 8.250 nan 0.000 0.438 318 Y N -2.800 117.571 120.300 0.118 0.000 2.607 318 Y HA 0.107 4.658 4.550 0.000 0.000 0.276 318 Y C 2.060 178.103 175.900 0.238 0.000 1.117 318 Y CA 0.021 58.221 58.100 0.168 0.000 1.273 318 Y CB -0.267 38.318 38.460 0.208 0.000 1.282 318 Y HN 0.138 nan 8.280 nan 0.000 0.514 319 W N 1.599 123.015 121.300 0.192 0.000 2.587 319 W HA -0.043 4.618 4.660 0.001 0.000 0.307 319 W C 0.715 177.278 176.519 0.074 0.000 1.138 319 W CA 1.848 59.270 57.345 0.129 0.000 1.450 319 W CB 0.167 29.695 29.460 0.114 0.000 1.149 319 W HN 0.033 nan 8.180 nan 0.000 0.512 320 K N -1.767 118.696 120.400 0.105 0.000 4.528 320 K HA -0.246 4.075 4.320 0.000 0.000 0.441 320 K C 0.488 177.019 176.600 -0.116 0.000 0.390 320 K CA 1.572 57.836 56.287 -0.038 0.000 1.912 320 K CB -2.338 30.111 32.500 -0.084 0.000 0.729 320 K HN 0.162 nan 8.250 nan 0.000 0.541 321 V N 1.273 120.968 119.914 -0.365 0.000 2.963 321 V HA 0.222 4.343 4.120 0.000 0.000 0.306 321 V C 0.603 176.659 176.094 -0.063 0.000 1.077 321 V CA 0.004 62.132 62.300 -0.286 0.000 1.124 321 V CB 1.115 32.657 31.823 -0.468 0.000 0.987 321 V HN 0.350 nan 8.190 nan 0.000 0.487 322 N N 2.561 121.261 118.700 -0.001 0.000 3.254 322 N HA 0.224 4.964 4.740 0.000 0.000 0.308 322 N C -0.420 175.168 175.510 0.130 0.000 1.281 322 N CA 0.095 53.191 53.050 0.077 0.000 1.212 322 N CB -0.763 37.748 38.487 0.040 0.000 1.478 322 N HN 0.850 nan 8.380 nan 0.000 0.548 323 K N 0.357 120.917 120.400 0.267 0.000 2.482 323 K HA 0.478 4.799 4.320 0.000 0.000 0.257 323 K C -2.704 174.139 176.600 0.406 0.000 0.969 323 K CA -2.125 54.351 56.287 0.316 0.000 0.842 323 K CB 1.555 34.263 32.500 0.347 0.000 1.359 323 K HN 0.027 nan 8.250 nan 0.000 0.441 324 P HA -0.108 nan 4.420 nan 0.000 0.263 324 P C -0.767 176.479 177.300 -0.091 0.000 1.168 324 P CA 0.465 63.613 63.100 0.081 0.000 0.759 324 P CB 0.381 32.128 31.700 0.079 0.000 0.782 325 M N 2.929 122.268 119.600 -0.435 0.000 2.211 325 M HA 0.117 4.597 4.480 0.000 0.000 0.356 325 M C -0.088 175.633 176.300 -0.965 0.000 1.216 325 M CA 0.297 54.862 55.300 -1.225 0.000 1.134 325 M CB 0.469 32.584 32.600 -0.809 0.000 1.564 325 M HN 0.261 nan 8.290 nan 0.000 0.463 326 E N 5.773 125.152 120.200 -1.368 0.000 2.081 326 E HA 0.433 4.784 4.350 0.000 0.000 0.276 326 E C -1.272 175.089 176.600 -0.398 0.000 0.950 326 E CA -0.274 55.737 56.400 -0.647 0.000 0.776 326 E CB 1.078 30.574 29.700 -0.340 0.000 1.094 326 E HN 0.645 nan 8.360 nan 0.000 0.402 327 L N 2.872 123.899 121.223 -0.327 0.000 2.301 327 L HA 0.597 4.937 4.340 0.000 0.000 0.264 327 L C -0.838 175.934 176.870 -0.164 0.000 1.016 327 L CA -1.112 53.699 54.840 -0.048 0.000 0.821 327 L CB 1.112 43.189 42.059 0.029 0.000 1.346 327 L HN 0.504 nan 8.230 nan 0.000 0.429 328 Y N -0.291 120.220 120.300 0.352 0.000 2.576 328 Y HA 0.568 5.118 4.550 0.001 0.000 0.346 328 Y C -0.740 175.367 175.900 0.345 0.000 1.018 328 Y CA -0.851 57.333 58.100 0.139 0.000 1.050 328 Y CB 2.064 40.424 38.460 -0.166 0.000 1.280 328 Y HN 0.413 nan 8.280 nan 0.000 0.474 329 Y N -0.459 119.958 120.300 0.195 0.000 2.553 329 Y HA 0.990 5.541 4.550 0.001 0.000 0.347 329 Y C -1.266 174.800 175.900 0.277 0.000 1.019 329 Y CA -1.822 56.430 58.100 0.253 0.000 1.032 329 Y CB 1.536 39.942 38.460 -0.090 0.000 1.284 329 Y HN 0.749 nan 8.280 nan 0.000 0.466 330 A N 2.190 125.385 122.820 0.625 0.000 2.594 330 A HA 0.780 5.100 4.320 0.000 0.000 0.295 330 A C -3.337 174.485 177.584 0.397 0.000 1.071 330 A CA -2.107 50.181 52.037 0.419 0.000 0.685 330 A CB 1.369 20.465 19.000 0.161 0.000 1.285 330 A HN 0.524 nan 8.150 nan 0.000 0.405 331 P HA 0.189 nan 4.420 nan 0.000 0.265 331 P C -0.157 177.080 177.300 -0.105 0.000 1.193 331 P CA 0.533 63.483 63.100 -0.249 0.000 0.765 331 P CB 0.357 31.929 31.700 -0.212 0.000 0.823 332 T N 3.546 118.007 114.554 -0.155 0.000 2.799 332 T HA 0.105 4.455 4.350 0.000 0.000 0.296 332 T C 0.515 175.169 174.700 -0.075 0.000 0.947 332 T CA -0.033 62.024 62.100 -0.073 0.000 1.141 332 T CB 0.150 68.973 68.868 -0.076 0.000 0.891 332 T HN 0.245 nan 8.240 nan 0.000 0.533 333 K N 0.000 120.374 120.400 -0.043 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 333 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543