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 2nye_1_B DATA FIRST_RESID 181 DATA SEQUENCE THFLKIPIGD LNIITQDNXK SCQXTTPVID VIQXLTQGRV SSVPIIDENG DATA SEQUENCE YLINVYEAYD VLGLIKXXXX XXLSLSVGEA LXRRSXXXXX XYTCTKNDKL DATA SEQUENCE STIXDNIRKA RVHRFFVVDD VGRLVGVLTL SDILKYILLG SN 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 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.623 174.700 -0.128 0.000 1.109 181 T CA 0.000 62.100 62.100 0.001 0.000 1.349 181 T CB 0.000 68.897 68.868 0.049 0.000 0.612 182 H N 1.079 120.148 119.070 -0.002 0.000 2.512 182 H HA 0.039 4.595 4.556 0.000 0.000 0.279 182 H C 2.013 177.334 175.328 -0.012 0.000 0.999 182 H CA 1.346 57.386 56.048 -0.013 0.000 1.283 182 H CB -0.055 29.740 29.762 0.056 0.000 1.421 182 H HN 0.508 nan 8.280 nan 0.000 0.554 183 F N 0.315 120.242 119.950 -0.038 0.000 2.333 183 F HA -0.033 4.494 4.527 0.000 0.000 0.300 183 F C 1.928 177.677 175.800 -0.085 0.000 1.083 183 F CA 0.370 58.346 58.000 -0.041 0.000 1.395 183 F CB -1.044 38.043 39.000 0.145 0.000 1.056 183 F HN 0.004 nan 8.300 nan 0.000 0.529 184 L N 0.569 121.297 121.223 -0.825 0.000 2.201 184 L HA -0.100 4.240 4.340 0.000 0.000 0.212 184 L C 2.024 178.710 176.870 -0.307 0.000 1.105 184 L CA 1.358 55.856 54.840 -0.570 0.000 0.775 184 L CB -0.608 41.093 42.059 -0.597 0.000 0.913 184 L HN 0.165 nan 8.230 nan 0.000 0.440 185 K N -0.125 120.086 120.400 -0.314 0.000 2.404 185 K HA 0.220 4.540 4.320 0.000 0.000 0.194 185 K C 0.348 176.830 176.600 -0.198 0.000 1.023 185 K CA 0.094 56.246 56.287 -0.226 0.000 1.094 185 K CB 0.323 32.698 32.500 -0.208 0.000 0.841 185 K HN 0.211 nan 8.250 nan 0.000 0.523 186 I N 3.114 123.557 120.570 -0.212 0.000 2.441 186 I HA 0.116 4.286 4.170 0.000 0.000 0.287 186 I C -2.311 173.756 176.117 -0.084 0.000 1.049 186 I CA -2.616 58.606 61.300 -0.129 0.000 1.381 186 I CB 0.641 38.591 38.000 -0.083 0.000 1.409 186 I HN -0.276 nan 8.210 nan 0.000 0.523 187 P HA 0.008 nan 4.420 nan 0.000 0.264 187 P C 1.076 178.342 177.300 -0.056 0.000 1.193 187 P CA 0.003 63.076 63.100 -0.046 0.000 0.763 187 P CB 0.402 32.088 31.700 -0.024 0.000 0.810 188 I N 0.959 121.486 120.570 -0.071 0.000 2.399 188 I HA -0.170 4.000 4.170 0.000 0.000 0.254 188 I C 1.843 177.920 176.117 -0.066 0.000 1.146 188 I CA 1.779 63.022 61.300 -0.096 0.000 1.412 188 I CB -1.142 36.799 38.000 -0.098 0.000 1.076 188 I HN 0.327 nan 8.210 nan 0.000 0.432 189 G N 1.077 109.856 108.800 -0.036 0.000 2.498 189 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 189 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 189 G C 1.015 175.906 174.900 -0.015 0.000 1.119 189 G CA 0.992 46.080 45.100 -0.019 0.000 0.766 189 G HN 0.508 nan 8.290 nan 0.000 0.552 190 D N -0.325 120.065 120.400 -0.017 0.000 2.398 190 D HA 0.131 4.771 4.640 0.000 0.000 0.210 190 D C 2.018 178.320 176.300 0.003 0.000 1.094 190 D CA -0.145 53.855 54.000 0.001 0.000 0.839 190 D CB 0.451 41.259 40.800 0.013 0.000 0.963 190 D HN 0.298 nan 8.370 nan 0.000 0.506 191 L N 0.359 121.560 121.223 -0.038 0.000 2.591 191 L HA 0.072 4.412 4.340 0.000 0.000 0.228 191 L C 0.355 177.209 176.870 -0.027 0.000 1.133 191 L CA -0.127 54.675 54.840 -0.063 0.000 0.880 191 L CB -0.509 41.386 42.059 -0.273 0.000 1.033 191 L HN -0.079 nan 8.230 nan 0.000 0.450 192 N N 1.036 119.730 118.700 -0.011 0.000 2.725 192 N HA -0.240 4.500 4.740 0.000 0.000 0.251 192 N C 0.506 176.018 175.510 0.002 0.000 1.031 192 N CA 0.945 54.001 53.050 0.010 0.000 0.720 192 N CB -0.875 37.638 38.487 0.043 0.000 0.930 192 N HN 0.633 nan 8.380 nan 0.000 0.543 193 I N -4.169 116.371 120.570 -0.049 0.000 4.471 193 I HA 0.316 4.486 4.170 0.000 0.000 0.326 193 I C 0.571 176.659 176.117 -0.050 0.000 1.300 193 I CA -0.434 60.831 61.300 -0.059 0.000 1.237 193 I CB 0.069 37.974 38.000 -0.159 0.000 1.195 193 I HN -0.053 nan 8.210 nan 0.000 0.427 194 I N 3.667 124.210 120.570 -0.045 0.000 2.634 194 I HA 0.156 4.326 4.170 0.000 0.000 0.284 194 I C 0.443 176.551 176.117 -0.014 0.000 1.124 194 I CA 0.271 61.553 61.300 -0.029 0.000 1.417 194 I CB 1.074 39.064 38.000 -0.018 0.000 1.396 194 I HN 0.307 nan 8.210 nan 0.000 0.571 195 T N 1.638 116.186 114.554 -0.011 0.000 2.908 195 T HA 0.407 4.757 4.350 0.000 0.000 0.290 195 T C -0.144 174.562 174.700 0.010 0.000 1.034 195 T CA -0.799 61.300 62.100 -0.001 0.000 1.010 195 T CB 2.088 70.954 68.868 -0.004 0.000 1.068 195 T HN 0.614 nan 8.240 nan 0.000 0.481 196 Q N 0.394 120.204 119.800 0.016 0.000 2.159 196 Q HA 0.187 4.527 4.340 0.000 0.000 0.217 196 Q C -0.425 175.591 176.000 0.028 0.000 0.818 196 Q CA -0.393 55.425 55.803 0.026 0.000 1.008 196 Q CB 0.533 29.284 28.738 0.022 0.000 1.148 196 Q HN 0.798 nan 8.270 nan 0.000 0.491 197 D N 0.190 120.604 120.400 0.023 0.000 2.185 197 D HA 0.179 4.819 4.640 0.000 0.000 0.247 197 D C -0.017 176.301 176.300 0.029 0.000 1.027 197 D CA -0.423 53.591 54.000 0.024 0.000 0.861 197 D CB 1.368 42.177 40.800 0.016 0.000 1.202 197 D HN 0.069 nan 8.370 nan 0.000 0.453 201 S N -0.384 115.327 115.700 0.017 0.000 2.726 201 S HA 0.847 5.317 4.470 0.000 0.000 0.308 201 S C 0.065 174.655 174.600 -0.017 0.000 1.115 201 S CA -0.685 57.507 58.200 -0.013 0.000 0.965 201 S CB 1.361 64.537 63.200 -0.040 0.000 1.145 201 S HN 0.897 nan 8.310 nan 0.000 0.532 202 C N -0.762 118.518 119.300 -0.033 0.000 3.235 202 C HA 0.865 5.325 4.460 0.000 0.000 0.351 202 C C -0.867 174.097 174.990 -0.044 0.000 1.520 202 C CA -0.581 58.415 59.018 -0.036 0.000 1.474 202 C CB 0.536 28.252 27.740 -0.041 0.000 2.019 202 C HN 1.007 nan 8.230 nan 0.000 0.446 206 T N 4.902 119.411 114.554 -0.075 0.000 2.794 206 T HA 0.447 4.797 4.350 0.000 0.000 0.296 206 T C -2.676 171.957 174.700 -0.110 0.000 0.949 206 T CA -0.959 61.092 62.100 -0.082 0.000 1.101 206 T CB 0.992 69.811 68.868 -0.082 0.000 0.905 206 T HN 0.015 nan 8.240 nan 0.000 0.516 207 P HA 0.099 nan 4.420 nan 0.000 0.268 207 P C 1.035 178.262 177.300 -0.122 0.000 1.205 207 P CA -0.278 62.767 63.100 -0.091 0.000 0.771 207 P CB 0.546 32.212 31.700 -0.056 0.000 0.858 208 V N 4.318 124.143 119.914 -0.149 0.000 2.282 208 V HA -0.241 3.879 4.120 0.000 0.000 0.249 208 V C 2.132 178.189 176.094 -0.061 0.000 1.057 208 V CA 1.680 63.878 62.300 -0.169 0.000 1.032 208 V CB -1.032 30.720 31.823 -0.117 0.000 0.645 208 V HN 0.658 nan 8.190 nan 0.000 0.447 209 I N 0.542 121.091 120.570 -0.034 0.000 2.248 209 I HA -0.262 3.908 4.170 0.000 0.000 0.248 209 I C 2.094 178.205 176.117 -0.010 0.000 1.107 209 I CA 2.106 63.400 61.300 -0.010 0.000 1.373 209 I CB -0.756 37.239 38.000 -0.009 0.000 1.055 209 I HN 0.373 nan 8.210 nan 0.000 0.418 210 D N -0.026 120.359 120.400 -0.025 0.000 2.149 210 D HA -0.096 4.544 4.640 0.000 0.000 0.201 210 D C 2.265 178.559 176.300 -0.011 0.000 0.972 210 D CA 0.831 54.819 54.000 -0.019 0.000 0.835 210 D CB 0.028 40.810 40.800 -0.029 0.000 0.966 210 D HN 0.218 nan 8.370 nan 0.000 0.476 211 V N 0.816 120.718 119.914 -0.021 0.000 2.548 211 V HA -0.138 3.982 4.120 0.000 0.000 0.249 211 V C 2.367 178.495 176.094 0.058 0.000 1.055 211 V CA 0.797 63.105 62.300 0.013 0.000 1.065 211 V CB -0.229 31.585 31.823 -0.014 0.000 0.681 211 V HN 0.223 nan 8.190 nan 0.000 0.462 212 I N -0.459 120.144 120.570 0.055 0.000 2.226 212 I HA -0.197 3.973 4.170 0.000 0.000 0.245 212 I C 1.798 177.934 176.117 0.032 0.000 1.100 212 I CA 0.962 62.296 61.300 0.056 0.000 1.374 212 I CB -0.142 37.886 38.000 0.047 0.000 1.057 212 I HN 0.406 nan 8.210 nan 0.000 0.413 216 T N -1.849 112.710 114.554 0.008 0.000 2.737 216 T HA -0.164 4.186 4.350 0.000 0.000 0.265 216 T C 1.536 176.240 174.700 0.007 0.000 1.038 216 T CA 1.663 63.764 62.100 0.003 0.000 1.144 216 T CB -0.305 68.565 68.868 0.003 0.000 0.866 216 T HN 0.314 nan 8.240 nan 0.000 0.434 217 Q N 0.960 120.766 119.800 0.011 0.000 2.167 217 Q HA 0.074 4.414 4.340 0.000 0.000 0.202 217 Q C 2.552 178.561 176.000 0.014 0.000 0.970 217 Q CA 1.260 57.070 55.803 0.012 0.000 0.855 217 Q CB -0.404 28.341 28.738 0.012 0.000 0.911 217 Q HN 0.721 nan 8.270 nan 0.000 0.438 218 G N -0.215 108.596 108.800 0.019 0.000 2.985 218 G HA2 -0.072 3.888 3.960 0.000 0.000 0.209 218 G HA3 -0.072 3.888 3.960 0.000 0.000 0.209 218 G C 0.187 175.100 174.900 0.022 0.000 1.165 218 G CA -0.401 44.713 45.100 0.023 0.000 0.776 218 G HN 0.097 nan 8.290 nan 0.000 0.541 219 R N -1.483 119.026 120.500 0.015 0.000 3.770 219 R HA -0.159 4.181 4.340 0.000 0.000 0.305 219 R C 0.237 176.546 176.300 0.015 0.000 1.184 219 R CA 1.034 57.142 56.100 0.013 0.000 0.823 219 R CB -3.018 27.292 30.300 0.017 0.000 1.285 219 R HN 0.768 nan 8.270 nan 0.000 0.499 220 V N -3.149 116.773 119.914 0.014 0.000 2.919 220 V HA 0.743 4.863 4.120 0.000 0.000 0.316 220 V C 1.230 177.310 176.094 -0.023 0.000 1.077 220 V CA -0.137 62.172 62.300 0.015 0.000 0.977 220 V CB 2.381 34.235 31.823 0.051 0.000 1.039 220 V HN 0.165 nan 8.190 nan 0.000 0.441 221 S N -0.064 115.602 115.700 -0.055 0.000 2.539 221 S HA 0.416 4.886 4.470 0.000 0.000 0.221 221 S C 0.515 175.050 174.600 -0.109 0.000 0.987 221 S CA 0.302 58.410 58.200 -0.153 0.000 0.929 221 S CB -0.444 62.574 63.200 -0.302 0.000 0.832 221 S HN 1.930 nan 8.310 nan 0.000 0.492 222 S N -0.078 115.635 115.700 0.022 0.000 2.543 222 S HA 0.682 5.152 4.470 0.000 0.000 0.274 222 S C -1.397 173.334 174.600 0.218 0.000 1.149 222 S CA -0.652 57.612 58.200 0.107 0.000 0.866 222 S CB 1.485 64.791 63.200 0.175 0.000 1.111 222 S HN 0.223 nan 8.310 nan 0.000 0.457 223 V N 3.442 123.460 119.914 0.174 0.000 2.604 223 V HA 0.695 4.815 4.120 0.000 0.000 0.305 223 V C -2.306 173.756 176.094 -0.054 0.000 1.043 223 V CA -1.999 60.378 62.300 0.128 0.000 0.888 223 V CB 2.070 33.954 31.823 0.101 0.000 0.995 223 V HN 0.881 nan 8.190 nan 0.000 0.429 224 P HA 0.392 nan 4.420 nan 0.000 0.279 224 P C -0.930 176.223 177.300 -0.244 0.000 1.239 224 P CA -0.129 62.623 63.100 -0.581 0.000 0.789 224 P CB 1.244 32.361 31.700 -0.972 0.000 0.933 225 I N 4.718 125.174 120.570 -0.190 0.000 2.330 225 I HA 0.330 4.500 4.170 0.000 0.000 0.289 225 I C 0.698 176.765 176.117 -0.082 0.000 1.001 225 I CA -0.826 60.417 61.300 -0.094 0.000 1.193 225 I CB 1.060 39.032 38.000 -0.048 0.000 1.345 225 I HN 0.252 nan 8.210 nan 0.000 0.461 226 I N 3.086 123.621 120.570 -0.057 0.000 3.206 226 I HA 0.655 4.825 4.170 0.000 0.000 0.313 226 I C -0.807 175.312 176.117 0.004 0.000 1.103 226 I CA -0.805 60.482 61.300 -0.023 0.000 0.985 226 I CB 1.587 39.566 38.000 -0.036 0.000 1.240 226 I HN 0.506 nan 8.210 nan 0.000 0.464 227 D N 1.387 121.815 120.400 0.047 0.000 2.507 227 D HA 0.232 4.872 4.640 0.000 0.000 0.280 227 D C 0.630 176.955 176.300 0.043 0.000 1.219 227 D CA -0.186 53.848 54.000 0.055 0.000 1.085 227 D CB 0.372 41.234 40.800 0.104 0.000 1.134 227 D HN 0.616 nan 8.370 nan 0.000 0.583 228 E N -1.050 119.179 120.200 0.048 0.000 2.204 228 E HA -0.081 4.269 4.350 0.000 0.000 0.194 228 E C 1.033 177.649 176.600 0.027 0.000 0.989 228 E CA 0.655 57.072 56.400 0.030 0.000 0.824 228 E CB -0.236 29.482 29.700 0.029 0.000 0.756 228 E HN 0.329 nan 8.360 nan 0.000 0.477 229 N N -0.220 118.520 118.700 0.066 0.000 2.353 229 N HA 0.018 4.758 4.740 0.000 0.000 0.185 229 N C 1.046 176.445 175.510 -0.184 0.000 1.098 229 N CA 0.935 53.988 53.050 0.006 0.000 0.872 229 N CB 1.417 40.013 38.487 0.181 0.000 0.970 229 N HN 0.303 nan 8.380 nan 0.000 0.467 230 G N 0.298 109.020 108.800 -0.130 0.000 2.163 230 G HA2 -0.237 3.723 3.960 0.000 0.000 0.213 230 G HA3 -0.237 3.723 3.960 0.000 0.000 0.213 230 G C -0.538 174.223 174.900 -0.232 0.000 0.991 230 G CA -0.497 44.487 45.100 -0.193 0.000 0.653 230 G HN 0.300 nan 8.290 nan 0.000 0.518 231 Y N -0.331 119.958 120.300 -0.018 0.000 2.335 231 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 231 Y C 0.797 176.676 175.900 -0.035 0.000 1.094 231 Y CA -0.839 57.250 58.100 -0.019 0.000 1.253 231 Y CB 1.147 39.597 38.460 -0.016 0.000 1.203 231 Y HN 0.174 nan 8.280 nan 0.000 0.508 232 L N 6.428 127.709 121.223 0.095 0.000 2.407 232 L HA 0.179 4.519 4.340 0.000 0.000 0.282 232 L C 0.716 177.598 176.870 0.019 0.000 1.110 232 L CA 0.339 55.184 54.840 0.008 0.000 0.863 232 L CB -0.269 41.773 42.059 -0.027 0.000 1.207 232 L HN 0.756 nan 8.230 nan 0.000 0.454 233 I N 1.291 121.860 120.570 -0.001 0.000 3.035 233 I HA 0.361 4.531 4.170 0.000 0.000 0.271 233 I C 0.643 176.747 176.117 -0.022 0.000 1.190 233 I CA 0.095 61.392 61.300 -0.005 0.000 1.472 233 I CB 0.034 38.032 38.000 -0.003 0.000 1.116 233 I HN 0.715 nan 8.210 nan 0.000 0.443 234 N N -0.703 117.971 118.700 -0.044 0.000 3.386 234 N HA 0.452 5.192 4.740 0.000 0.000 0.305 234 N C -1.634 173.831 175.510 -0.075 0.000 1.380 234 N CA -0.057 52.970 53.050 -0.038 0.000 0.832 234 N CB 1.579 40.063 38.487 -0.005 0.000 1.714 234 N HN 0.089 nan 8.380 nan 0.000 0.419 235 V N -1.761 118.138 119.914 -0.024 0.000 3.078 235 V HA 0.701 4.821 4.120 0.000 0.000 0.311 235 V C -1.739 174.413 176.094 0.097 0.000 1.138 235 V CA -0.662 61.626 62.300 -0.020 0.000 1.007 235 V CB 1.741 33.557 31.823 -0.010 0.000 1.045 235 V HN 0.712 nan 8.190 nan 0.000 0.432 236 Y N 1.422 121.710 120.300 -0.020 0.000 2.328 236 Y HA 0.668 5.218 4.550 0.000 0.000 0.336 236 Y C 0.147 176.059 175.900 0.021 0.000 0.960 236 Y CA -0.438 57.664 58.100 0.003 0.000 1.134 236 Y CB 1.641 40.095 38.460 -0.010 0.000 1.166 236 Y HN 0.874 nan 8.280 nan 0.000 0.464 237 E N 3.309 123.262 120.200 -0.411 0.000 2.222 237 E HA 0.527 4.877 4.350 0.000 0.000 0.267 237 E C 0.238 176.606 176.600 -0.387 0.000 0.963 237 E CA -0.343 55.896 56.400 -0.269 0.000 0.837 237 E CB 1.783 31.421 29.700 -0.103 0.000 1.183 237 E HN 0.790 nan 8.360 nan 0.000 0.403 238 A N 1.515 124.135 122.820 -0.333 0.000 1.986 238 A HA -0.218 4.102 4.320 0.000 0.000 0.220 238 A C 1.640 179.054 177.584 -0.283 0.000 1.171 238 A CA 1.474 53.328 52.037 -0.305 0.000 0.640 238 A CB -0.869 17.915 19.000 -0.360 0.000 0.811 238 A HN 0.731 nan 8.150 nan 0.000 0.451 239 Y N 0.381 120.597 120.300 -0.140 0.000 2.181 239 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 239 Y C 2.338 178.153 175.900 -0.143 0.000 1.146 239 Y CA 0.967 58.999 58.100 -0.114 0.000 1.164 239 Y CB -0.230 38.175 38.460 -0.092 0.000 0.982 239 Y HN 0.304 nan 8.280 nan 0.000 0.515 240 D N -0.144 120.181 120.400 -0.125 0.000 2.149 240 D HA -0.168 4.472 4.640 0.000 0.000 0.198 240 D C 2.281 178.526 176.300 -0.092 0.000 0.990 240 D CA 1.443 55.319 54.000 -0.206 0.000 0.839 240 D CB -0.447 39.980 40.800 -0.621 0.000 0.948 240 D HN 0.190 nan 8.370 nan 0.000 0.460 241 V N 1.080 120.932 119.914 -0.102 0.000 2.332 241 V HA -0.240 3.880 4.120 0.000 0.000 0.248 241 V C 2.525 178.645 176.094 0.044 0.000 1.055 241 V CA 1.135 63.466 62.300 0.052 0.000 1.038 241 V CB -0.420 31.436 31.823 0.055 0.000 0.651 241 V HN 0.114 nan 8.190 nan 0.000 0.450 242 L N 1.064 122.304 121.223 0.028 0.000 2.083 242 L HA -0.058 4.282 4.340 0.000 0.000 0.209 242 L C 2.508 179.403 176.870 0.042 0.000 1.083 242 L CA 2.274 57.139 54.840 0.042 0.000 0.752 242 L CB -1.519 40.579 42.059 0.065 0.000 0.899 242 L HN 0.368 nan 8.230 nan 0.000 0.433 243 G N -1.306 107.518 108.800 0.041 0.000 2.403 243 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 243 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 243 G C 1.634 176.559 174.900 0.041 0.000 1.154 243 G CA 0.536 45.657 45.100 0.035 0.000 0.784 243 G HN 0.287 nan 8.290 nan 0.000 0.538 244 L N 1.703 122.961 121.223 0.057 0.000 2.012 244 L HA 0.003 4.343 4.340 0.000 0.000 0.210 244 L C 2.277 179.177 176.870 0.050 0.000 1.073 244 L CA 1.600 56.481 54.840 0.069 0.000 0.748 244 L CB -0.347 41.778 42.059 0.111 0.000 0.891 244 L HN 0.452 nan 8.230 nan 0.000 0.431 245 I N -2.921 117.676 120.570 0.045 0.000 3.838 245 I HA 0.236 4.406 4.170 0.000 0.000 0.320 245 I C 0.163 176.296 176.117 0.027 0.000 1.429 245 I CA -0.538 60.783 61.300 0.034 0.000 1.223 245 I CB -0.830 37.190 38.000 0.032 0.000 1.147 245 I HN 0.192 nan 8.210 nan 0.000 0.410 254 S N 1.636 117.327 115.700 -0.015 0.000 2.489 254 S HA 0.153 4.623 4.470 0.000 0.000 0.228 254 S C 0.901 175.480 174.600 -0.034 0.000 0.995 254 S CA 0.294 58.480 58.200 -0.023 0.000 0.934 254 S CB -1.015 62.175 63.200 -0.017 0.000 0.771 254 S HN 0.493 nan 8.310 nan 0.000 0.522 255 L N 2.298 123.502 121.223 -0.032 0.000 2.506 255 L HA 0.369 4.709 4.340 0.000 0.000 0.281 255 L C 0.411 177.238 176.870 -0.071 0.000 1.228 255 L CA -0.538 54.277 54.840 -0.041 0.000 0.850 255 L CB -0.053 41.989 42.059 -0.029 0.000 1.110 255 L HN 0.262 nan 8.230 nan 0.000 0.496 256 S N 2.278 117.933 115.700 -0.074 0.000 2.596 256 S HA 0.156 4.626 4.470 0.000 0.000 0.260 256 S C 1.175 175.679 174.600 -0.159 0.000 1.336 256 S CA -0.345 57.792 58.200 -0.106 0.000 0.993 256 S CB 1.479 64.632 63.200 -0.078 0.000 0.923 256 S HN 0.564 nan 8.310 nan 0.000 0.567 257 V N 2.233 122.010 119.914 -0.227 0.000 2.407 257 V HA -0.065 4.055 4.120 0.000 0.000 0.248 257 V C 2.779 178.778 176.094 -0.158 0.000 1.055 257 V CA 2.283 64.374 62.300 -0.349 0.000 1.049 257 V CB -1.862 29.739 31.823 -0.371 0.000 0.662 257 V HN 1.063 nan 8.190 nan 0.000 0.455 258 G N -0.839 107.905 108.800 -0.094 0.000 2.440 258 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 258 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 258 G C 1.558 176.443 174.900 -0.025 0.000 1.154 258 G CA 1.002 46.076 45.100 -0.042 0.000 0.767 258 G HN 0.560 nan 8.290 nan 0.000 0.552 259 E N 0.268 120.447 120.200 -0.035 0.000 2.152 259 E HA 0.064 4.414 4.350 0.000 0.000 0.192 259 E C 2.755 179.356 176.600 0.001 0.000 0.983 259 E CA 0.643 57.033 56.400 -0.017 0.000 0.818 259 E CB -0.148 29.539 29.700 -0.022 0.000 0.758 259 E HN 0.356 nan 8.360 nan 0.000 0.467 260 A N 0.634 123.450 122.820 -0.006 0.000 2.067 260 A HA -0.002 4.318 4.320 0.000 0.000 0.219 260 A C 1.198 178.852 177.584 0.116 0.000 1.158 260 A CA 0.653 52.722 52.037 0.053 0.000 0.661 260 A CB -0.134 18.889 19.000 0.038 0.000 0.801 260 A HN 0.147 nan 8.150 nan 0.000 0.452 264 R N 0.268 120.781 120.500 0.020 0.000 2.604 264 R HA 0.402 4.742 4.340 0.000 0.000 0.287 264 R C 0.520 176.826 176.300 0.010 0.000 0.970 264 R CA -0.435 55.676 56.100 0.018 0.000 0.946 264 R CB 1.650 31.968 30.300 0.030 0.000 1.127 264 R HN 0.098 nan 8.270 nan 0.000 0.473 273 T N 0.384 114.669 114.554 -0.448 0.000 2.888 273 T HA 0.817 5.167 4.350 0.000 0.000 0.288 273 T C -0.482 174.164 174.700 -0.090 0.000 1.063 273 T CA -0.225 61.755 62.100 -0.200 0.000 1.010 273 T CB 2.090 71.000 68.868 0.070 0.000 1.214 273 T HN 1.628 nan 8.240 nan 0.000 0.533 274 C N -0.519 118.835 119.300 0.089 0.000 3.216 274 C HA 0.906 5.366 4.460 0.000 0.000 0.346 274 C C -0.207 174.851 174.990 0.113 0.000 1.384 274 C CA -0.203 58.908 59.018 0.155 0.000 1.208 274 C CB 0.853 28.753 27.740 0.265 0.000 1.483 274 C HN 1.445 nan 8.230 nan 0.000 0.453 275 T N -1.819 112.789 114.554 0.089 0.000 2.942 275 T HA 0.518 4.868 4.350 0.000 0.000 0.289 275 T C 0.688 175.414 174.700 0.044 0.000 1.044 275 T CA -0.136 62.002 62.100 0.063 0.000 1.023 275 T CB 1.618 70.518 68.868 0.053 0.000 1.123 275 T HN 1.227 nan 8.240 nan 0.000 0.512 276 K N 0.824 121.243 120.400 0.031 0.000 2.519 276 K HA -0.067 4.253 4.320 0.000 0.000 0.196 276 K C 0.949 177.552 176.600 0.006 0.000 1.041 276 K CA 0.945 57.240 56.287 0.014 0.000 0.954 276 K CB -0.310 32.197 32.500 0.012 0.000 0.774 276 K HN 0.399 nan 8.250 nan 0.000 0.480 277 N N 1.198 119.906 118.700 0.013 0.000 2.373 277 N HA -0.009 4.731 4.740 0.000 0.000 0.181 277 N C -0.420 175.091 175.510 0.001 0.000 1.082 277 N CA 0.316 53.370 53.050 0.008 0.000 0.885 277 N CB 0.128 38.624 38.487 0.015 0.000 0.977 277 N HN 0.286 nan 8.380 nan 0.000 0.462 278 D N 1.718 122.122 120.400 0.007 0.000 2.372 278 D HA 0.085 4.725 4.640 0.000 0.000 0.243 278 D C 0.430 176.711 176.300 -0.033 0.000 1.121 278 D CA 0.404 54.403 54.000 -0.001 0.000 0.898 278 D CB 1.319 42.132 40.800 0.021 0.000 1.202 278 D HN -0.024 nan 8.370 nan 0.000 0.428 279 K N 1.142 121.515 120.400 -0.046 0.000 2.218 279 K HA 0.091 4.411 4.320 0.000 0.000 0.276 279 K C 1.070 177.611 176.600 -0.098 0.000 1.022 279 K CA -0.762 55.479 56.287 -0.077 0.000 0.946 279 K CB 1.281 33.732 32.500 -0.082 0.000 1.000 279 K HN 0.161 nan 8.250 nan 0.000 0.468 280 L N 2.938 124.090 121.223 -0.118 0.000 2.127 280 L HA -0.248 4.092 4.340 0.000 0.000 0.211 280 L C 2.217 179.008 176.870 -0.131 0.000 1.089 280 L CA 1.982 56.744 54.840 -0.130 0.000 0.757 280 L CB -0.700 41.295 42.059 -0.105 0.000 0.899 280 L HN 0.881 nan 8.230 nan 0.000 0.434 281 S N -1.660 113.958 115.700 -0.137 0.000 2.353 281 S HA -0.259 4.211 4.470 0.000 0.000 0.222 281 S C 2.062 176.599 174.600 -0.106 0.000 1.035 281 S CA 1.903 60.026 58.200 -0.129 0.000 1.025 281 S CB -1.604 61.514 63.200 -0.137 0.000 0.902 281 S HN 0.667 nan 8.310 nan 0.000 0.440 282 T N 0.183 114.683 114.554 -0.090 0.000 2.867 282 T HA 0.196 4.546 4.350 0.000 0.000 0.268 282 T C 1.203 175.839 174.700 -0.107 0.000 1.057 282 T CA 0.434 62.494 62.100 -0.068 0.000 1.136 282 T CB -0.860 67.989 68.868 -0.031 0.000 0.874 282 T HN 0.440 nan 8.240 nan 0.000 0.466 286 N N 0.990 119.636 118.700 -0.090 0.000 2.223 286 N HA -0.012 4.728 4.740 0.000 0.000 0.185 286 N C 1.825 177.316 175.510 -0.033 0.000 1.016 286 N CA 0.820 53.866 53.050 -0.007 0.000 0.863 286 N CB 0.044 38.556 38.487 0.041 0.000 0.983 286 N HN 0.367 nan 8.380 nan 0.000 0.429 287 I N 1.173 121.580 120.570 -0.272 0.000 2.179 287 I HA -0.236 3.934 4.170 0.000 0.000 0.242 287 I C 2.326 178.430 176.117 -0.022 0.000 1.088 287 I CA 1.043 62.226 61.300 -0.195 0.000 1.357 287 I CB -0.106 37.688 38.000 -0.343 0.000 1.051 287 I HN 0.087 nan 8.210 nan 0.000 0.409 288 R N 0.803 121.278 120.500 -0.041 0.000 2.081 288 R HA -0.161 4.179 4.340 0.000 0.000 0.235 288 R C 2.315 178.639 176.300 0.039 0.000 1.131 288 R CA 1.296 57.396 56.100 0.000 0.000 0.960 288 R CB -0.293 29.999 30.300 -0.014 0.000 0.856 288 R HN 0.364 nan 8.270 nan 0.000 0.436 289 K N 0.344 120.777 120.400 0.055 0.000 2.026 289 K HA -0.065 4.255 4.320 0.000 0.000 0.208 289 K C 2.063 178.731 176.600 0.114 0.000 1.048 289 K CA 1.467 57.803 56.287 0.082 0.000 0.929 289 K CB -0.083 32.478 32.500 0.102 0.000 0.713 289 K HN 0.137 nan 8.250 nan 0.000 0.439 290 A N 0.798 123.721 122.820 0.171 0.000 2.123 290 A HA -0.006 4.314 4.320 0.000 0.000 0.214 290 A C 0.173 177.858 177.584 0.169 0.000 1.152 290 A CA 0.153 52.317 52.037 0.211 0.000 0.728 290 A CB -0.180 19.027 19.000 0.346 0.000 0.814 290 A HN 0.308 nan 8.150 nan 0.000 0.464 291 R N -1.192 119.396 120.500 0.148 0.000 3.127 291 R HA -0.130 4.210 4.340 0.000 0.000 0.247 291 R C -0.435 176.007 176.300 0.237 0.000 0.896 291 R CA 0.601 56.794 56.100 0.155 0.000 0.624 291 R CB -2.328 28.033 30.300 0.100 0.000 1.154 291 R HN 0.722 nan 8.270 nan 0.000 0.474 292 V N -3.265 116.817 119.914 0.280 0.000 2.960 292 V HA 0.493 4.613 4.120 0.000 0.000 0.315 292 V C 0.689 177.026 176.094 0.405 0.000 1.087 292 V CA -0.866 61.631 62.300 0.329 0.000 0.982 292 V CB 2.104 34.106 31.823 0.299 0.000 1.039 292 V HN 0.283 nan 8.190 nan 0.000 0.437 293 H N 0.790 119.914 119.070 0.090 0.000 2.648 293 H HA 0.480 5.036 4.556 0.000 0.000 0.265 293 H C 0.305 175.627 175.328 -0.008 0.000 0.961 293 H CA 0.182 56.249 56.048 0.032 0.000 1.185 293 H CB 0.373 30.145 29.762 0.017 0.000 1.449 293 H HN 0.565 nan 8.280 nan 0.000 0.523 294 R N -0.108 120.457 120.500 0.108 0.000 2.574 294 R HA 0.319 4.659 4.340 0.000 0.000 0.288 294 R C -1.578 174.676 176.300 -0.075 0.000 1.004 294 R CA -0.721 55.318 56.100 -0.103 0.000 0.895 294 R CB 1.797 31.885 30.300 -0.354 0.000 1.191 294 R HN -0.096 nan 8.270 nan 0.000 0.444 295 F N 2.951 122.695 119.950 -0.344 0.000 2.375 295 F HA 0.431 4.958 4.527 0.000 0.000 0.361 295 F C -0.531 175.101 175.800 -0.280 0.000 1.117 295 F CA -1.182 56.676 58.000 -0.237 0.000 1.037 295 F CB 0.787 39.683 39.000 -0.173 0.000 1.192 295 F HN 0.364 nan 8.300 nan 0.000 0.452 296 F N 3.724 123.667 119.950 -0.011 0.000 2.443 296 F HA 0.394 4.921 4.527 0.000 0.000 0.353 296 F C 0.187 175.998 175.800 0.019 0.000 1.101 296 F CA -0.593 57.414 58.000 0.011 0.000 1.226 296 F CB 0.589 39.584 39.000 -0.009 0.000 1.140 296 F HN -0.026 nan 8.300 nan 0.000 0.557 297 V N 4.585 124.612 119.914 0.187 0.000 2.407 297 V HA 0.506 4.626 4.120 0.000 0.000 0.278 297 V C -0.162 175.999 176.094 0.113 0.000 1.037 297 V CA -0.758 61.617 62.300 0.125 0.000 0.900 297 V CB 1.141 33.013 31.823 0.081 0.000 0.983 297 V HN 0.615 nan 8.190 nan 0.000 0.459 298 V N 1.211 121.180 119.914 0.093 0.000 2.815 298 V HA 0.770 4.890 4.120 0.000 0.000 0.314 298 V C -0.164 175.963 176.094 0.055 0.000 1.064 298 V CA -0.900 61.442 62.300 0.070 0.000 0.952 298 V CB 1.894 33.762 31.823 0.075 0.000 1.020 298 V HN 0.813 nan 8.190 nan 0.000 0.439 299 D N 1.770 122.193 120.400 0.038 0.000 2.376 299 D HA 0.049 4.689 4.640 0.000 0.000 0.268 299 D C 0.927 177.256 176.300 0.048 0.000 1.252 299 D CA 0.349 54.369 54.000 0.033 0.000 1.041 299 D CB 0.049 40.857 40.800 0.014 0.000 1.109 299 D HN 0.717 nan 8.370 nan 0.000 0.552 300 D N -0.995 119.431 120.400 0.044 0.000 2.310 300 D HA -0.135 4.505 4.640 0.000 0.000 0.212 300 D C 1.580 177.921 176.300 0.068 0.000 0.965 300 D CA 0.997 55.027 54.000 0.050 0.000 0.879 300 D CB -0.300 40.524 40.800 0.040 0.000 0.921 300 D HN 0.302 nan 8.370 nan 0.000 0.510 301 V N -4.238 115.730 119.914 0.091 0.000 3.578 301 V HA 0.571 4.691 4.120 0.000 0.000 0.290 301 V C 1.547 177.775 176.094 0.224 0.000 1.376 301 V CA 0.227 62.619 62.300 0.154 0.000 1.083 301 V CB 0.086 32.037 31.823 0.214 0.000 0.911 301 V HN 0.335 nan 8.190 nan 0.000 0.433 302 G N 0.804 109.698 108.800 0.157 0.000 2.179 302 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 302 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 302 G C 0.236 175.219 174.900 0.138 0.000 0.990 302 G CA -0.034 45.169 45.100 0.172 0.000 0.646 302 G HN 0.577 nan 8.290 nan 0.000 0.517 303 R N -0.220 120.291 120.500 0.019 0.000 2.390 303 R HA 0.503 4.843 4.340 0.000 0.000 0.291 303 R C 0.309 176.582 176.300 -0.044 0.000 1.070 303 R CA -0.775 55.248 56.100 -0.128 0.000 1.014 303 R CB 1.012 31.138 30.300 -0.290 0.000 1.007 303 R HN 0.193 nan 8.270 nan 0.000 0.466 304 L N 4.786 125.984 121.223 -0.042 0.000 2.500 304 L HA -0.028 4.312 4.340 0.000 0.000 0.272 304 L C 0.794 177.671 176.870 0.013 0.000 1.149 304 L CA 0.537 55.383 54.840 0.010 0.000 0.897 304 L CB 1.144 43.203 42.059 -0.000 0.000 1.178 304 L HN 0.672 nan 8.230 nan 0.000 0.473 305 V N 2.451 122.390 119.914 0.041 0.000 3.570 305 V HA 0.787 4.907 4.120 0.000 0.000 0.257 305 V C 0.693 176.815 176.094 0.048 0.000 1.272 305 V CA 0.757 63.075 62.300 0.030 0.000 1.079 305 V CB -0.128 31.708 31.823 0.022 0.000 0.829 305 V HN 0.899 nan 8.190 nan 0.000 0.454 306 G N -0.915 107.933 108.800 0.080 0.000 2.490 306 G HA2 0.532 4.492 3.960 0.000 0.000 0.308 306 G HA3 0.532 4.492 3.960 0.000 0.000 0.308 306 G C -1.931 173.028 174.900 0.098 0.000 1.286 306 G CA 0.176 45.322 45.100 0.076 0.000 0.825 306 G HN 0.799 nan 8.290 nan 0.000 0.479 307 V N -0.498 119.435 119.914 0.031 0.000 2.932 307 V HA 0.758 4.878 4.120 0.000 0.000 0.307 307 V C -1.711 174.341 176.094 -0.070 0.000 1.147 307 V CA -0.789 61.474 62.300 -0.061 0.000 0.951 307 V CB 1.915 33.651 31.823 -0.145 0.000 1.031 307 V HN 1.039 nan 8.190 nan 0.000 0.426 308 L N 6.266 127.438 121.223 -0.084 0.000 2.318 308 L HA 0.738 5.078 4.340 0.000 0.000 0.277 308 L C 0.227 177.047 176.870 -0.084 0.000 1.008 308 L CA 0.311 55.112 54.840 -0.065 0.000 0.846 308 L CB 1.625 43.660 42.059 -0.041 0.000 1.220 308 L HN 0.921 nan 8.230 nan 0.000 0.423 309 T N 1.242 115.747 114.554 -0.083 0.000 2.909 309 T HA 0.260 4.610 4.350 0.000 0.000 0.286 309 T C 1.081 175.732 174.700 -0.081 0.000 1.002 309 T CA -0.669 61.388 62.100 -0.073 0.000 1.074 309 T CB 1.189 70.026 68.868 -0.052 0.000 0.984 309 T HN 0.540 nan 8.240 nan 0.000 0.495 310 L N 2.441 123.608 121.223 -0.093 0.000 2.079 310 L HA 0.005 4.345 4.340 0.000 0.000 0.210 310 L C 2.711 179.518 176.870 -0.105 0.000 1.081 310 L CA 2.186 56.946 54.840 -0.133 0.000 0.752 310 L CB -1.304 40.618 42.059 -0.228 0.000 0.896 310 L HN 0.945 nan 8.230 nan 0.000 0.433 311 S N -0.819 114.830 115.700 -0.084 0.000 2.359 311 S HA -0.213 4.257 4.470 0.000 0.000 0.224 311 S C 1.743 176.324 174.600 -0.032 0.000 1.035 311 S CA 1.668 59.836 58.200 -0.053 0.000 1.018 311 S CB -0.427 62.754 63.200 -0.032 0.000 0.876 311 S HN 0.602 nan 8.310 nan 0.000 0.448 312 D N 0.805 121.187 120.400 -0.030 0.000 2.219 312 D HA 0.013 4.653 4.640 0.000 0.000 0.205 312 D C 1.848 178.155 176.300 0.010 0.000 0.970 312 D CA 0.786 54.781 54.000 -0.010 0.000 0.851 312 D CB -0.238 40.550 40.800 -0.020 0.000 0.943 312 D HN 0.481 nan 8.370 nan 0.000 0.488 313 I N 0.457 121.014 120.570 -0.022 0.000 2.286 313 I HA -0.201 3.969 4.170 0.000 0.000 0.245 313 I C 2.420 178.571 176.117 0.056 0.000 1.104 313 I CA 0.544 61.843 61.300 -0.001 0.000 1.397 313 I CB -0.087 37.876 38.000 -0.062 0.000 1.072 313 I HN -0.043 nan 8.210 nan 0.000 0.417 314 L N 0.582 121.808 121.223 0.006 0.000 2.042 314 L HA -0.235 4.105 4.340 0.000 0.000 0.210 314 L C 2.539 179.412 176.870 0.006 0.000 1.076 314 L CA 1.618 56.458 54.840 -0.000 0.000 0.749 314 L CB -0.588 41.454 42.059 -0.028 0.000 0.893 314 L HN 0.209 nan 8.230 nan 0.000 0.432 315 K N -0.998 119.410 120.400 0.013 0.000 2.147 315 K HA -0.224 4.096 4.320 0.000 0.000 0.205 315 K C 2.083 178.686 176.600 0.005 0.000 1.049 315 K CA 1.404 57.693 56.287 0.002 0.000 0.936 315 K CB -0.267 32.238 32.500 0.008 0.000 0.722 315 K HN 0.193 nan 8.250 nan 0.000 0.446 316 Y N 1.629 121.884 120.300 -0.075 0.000 2.200 316 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 316 Y C 1.840 177.655 175.900 -0.141 0.000 1.137 316 Y CA 1.208 59.250 58.100 -0.098 0.000 1.163 316 Y CB 0.049 38.458 38.460 -0.084 0.000 0.988 316 Y HN -0.094 nan 8.280 nan 0.000 0.518 317 I N -0.318 120.217 120.570 -0.059 0.000 2.252 317 I HA -0.232 3.938 4.170 0.000 0.000 0.245 317 I C 2.352 178.361 176.117 -0.180 0.000 1.102 317 I CA 1.005 62.215 61.300 -0.151 0.000 1.385 317 I CB -1.495 36.492 38.000 -0.023 0.000 1.064 317 I HN 0.348 nan 8.210 nan 0.000 0.414 318 L N 1.011 122.164 121.223 -0.116 0.000 1.989 318 L HA -0.212 4.128 4.340 0.000 0.000 0.211 318 L C 2.353 179.139 176.870 -0.141 0.000 1.071 318 L CA 1.765 56.543 54.840 -0.103 0.000 0.749 318 L CB -1.004 41.015 42.059 -0.067 0.000 0.890 318 L HN 0.177 nan 8.230 nan 0.000 0.431 319 L N 0.043 121.161 121.223 -0.174 0.000 2.265 319 L HA 0.005 4.345 4.340 0.000 0.000 0.215 319 L C 2.293 179.004 176.870 -0.265 0.000 1.117 319 L CA 1.742 56.466 54.840 -0.194 0.000 0.782 319 L CB -1.417 40.523 42.059 -0.198 0.000 0.914 319 L HN 0.343 nan 8.230 nan 0.000 0.441 320 G N -0.883 107.699 108.800 -0.363 0.000 2.517 320 G HA2 -0.315 3.645 3.960 0.000 0.000 0.222 320 G HA3 -0.315 3.645 3.960 0.000 0.000 0.222 320 G C 1.218 175.971 174.900 -0.245 0.000 1.109 320 G CA 1.011 45.864 45.100 -0.412 0.000 0.746 320 G HN 0.637 nan 8.290 nan 0.000 0.576 321 S N 0.847 116.442 115.700 -0.176 0.000 2.278 321 S HA 0.207 4.677 4.470 0.000 0.000 0.218 321 S C 0.714 175.249 174.600 -0.109 0.000 1.345 321 S CA 0.670 58.801 58.200 -0.115 0.000 1.006 321 S CB -0.181 62.967 63.200 -0.088 0.000 0.811 321 S HN 1.518 nan 8.310 nan 0.000 0.459 322 N N 0.000 118.652 118.700 -0.080 0.000 1.763 322 N HA 0.000 4.740 4.740 0.000 0.000 0.220 322 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 322 N CB 0.000 38.440 38.487 -0.079 0.000 1.341 322 N HN 0.000 nan 8.380 nan 0.000 0.667