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 2i1a_1_D DATA FIRST_RESID 201 DATA SEQUENCE VPMLYINIEI NNYPVKAFVD TGAQTTIMST RLAKKTGLSR MIDKRXXXXX DATA SEQUENCE XXXXXGKIIG RIHQAQVKIE TQYIPCSFTV LDTDIDVLIG LDMLKRHLAC DATA SEQUENCE VDLKENVLRI AEVETSFLSE AEI 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 201 V HA 0.000 nan 4.120 nan 0.000 0.244 201 V C 0.000 176.114 176.094 0.033 0.000 1.182 201 V CA 0.000 62.310 62.300 0.017 0.000 1.235 201 V CB 0.000 31.829 31.823 0.010 0.000 1.184 202 P HA 0.360 nan 4.420 nan 0.000 0.268 202 P C -0.253 177.101 177.300 0.090 0.000 1.205 202 P CA -0.223 62.922 63.100 0.074 0.000 0.771 202 P CB 0.762 32.503 31.700 0.068 0.000 0.858 203 M N 1.617 121.327 119.600 0.184 0.000 2.163 203 M HA 0.233 4.713 4.480 0.000 0.000 0.305 203 M C 0.606 176.978 176.300 0.121 0.000 1.166 203 M CA -0.786 54.635 55.300 0.201 0.000 1.132 203 M CB -0.403 32.464 32.600 0.445 0.000 1.413 203 M HN 0.268 nan 8.290 nan 0.000 0.478 204 L N 1.867 122.989 121.223 -0.168 0.000 2.315 204 L HA 0.195 4.535 4.340 0.000 0.000 0.283 204 L C -1.130 175.578 176.870 -0.270 0.000 1.089 204 L CA 0.042 54.660 54.840 -0.370 0.000 0.833 204 L CB -0.363 41.270 42.059 -0.709 0.000 1.170 204 L HN 0.484 nan 8.230 nan 0.000 0.442 205 Y N 3.777 124.167 120.300 0.151 0.000 2.545 205 Y HA 0.674 5.224 4.550 0.000 0.000 0.348 205 Y C 0.181 176.234 175.900 0.255 0.000 1.002 205 Y CA -0.836 57.394 58.100 0.216 0.000 1.039 205 Y CB 2.266 40.838 38.460 0.186 0.000 1.271 205 Y HN 0.390 nan 8.280 nan 0.000 0.467 206 I N -1.205 119.566 120.570 0.335 0.000 3.095 206 I HA 0.627 4.797 4.170 0.000 0.000 0.310 206 I C -1.370 174.833 176.117 0.143 0.000 1.196 206 I CA -1.226 60.190 61.300 0.194 0.000 0.985 206 I CB 2.376 40.435 38.000 0.100 0.000 1.250 206 I HN 0.378 nan 8.210 nan 0.000 0.446 207 N N 3.577 122.316 118.700 0.065 0.000 2.455 207 N HA 0.677 5.417 4.740 0.000 0.000 0.280 207 N C -0.730 174.783 175.510 0.004 0.000 1.055 207 N CA -0.194 52.872 53.050 0.027 0.000 0.961 207 N CB 1.779 40.261 38.487 -0.009 0.000 1.121 207 N HN 0.703 nan 8.380 nan 0.000 0.476 208 I N -2.369 118.204 120.570 0.005 0.000 3.264 208 I HA 0.637 4.807 4.170 0.000 0.000 0.315 208 I C -0.662 175.441 176.117 -0.024 0.000 1.154 208 I CA -0.878 60.419 61.300 -0.005 0.000 0.962 208 I CB 2.516 40.543 38.000 0.046 0.000 1.265 208 I HN 0.191 nan 8.210 nan 0.000 0.463 209 E N 1.625 121.814 120.200 -0.018 0.000 2.308 209 E HA 0.638 4.988 4.350 0.000 0.000 0.275 209 E C -1.743 174.892 176.600 0.058 0.000 0.890 209 E CA -0.658 55.738 56.400 -0.006 0.000 0.754 209 E CB 3.048 32.728 29.700 -0.034 0.000 1.207 209 E HN 0.529 nan 8.360 nan 0.000 0.426 210 I N 3.525 124.155 120.570 0.101 0.000 2.447 210 I HA 0.242 4.412 4.170 0.000 0.000 0.287 210 I C -0.563 175.638 176.117 0.140 0.000 1.023 210 I CA -0.749 60.623 61.300 0.121 0.000 1.083 210 I CB 1.582 39.629 38.000 0.079 0.000 1.245 210 I HN 0.551 nan 8.210 nan 0.000 0.434 211 N N 4.486 123.268 118.700 0.136 0.000 2.714 211 N HA -0.264 4.476 4.740 0.000 0.000 0.252 211 N C 0.420 176.009 175.510 0.131 0.000 1.014 211 N CA 1.209 54.328 53.050 0.115 0.000 0.735 211 N CB -1.217 37.312 38.487 0.071 0.000 0.924 211 N HN 0.878 nan 8.380 nan 0.000 0.540 212 N N -2.266 116.522 118.700 0.145 0.000 2.800 212 N HA -0.276 4.464 4.740 0.000 0.000 0.250 212 N C -1.097 174.503 175.510 0.150 0.000 1.078 212 N CA 1.232 54.358 53.050 0.127 0.000 0.804 212 N CB -1.248 37.303 38.487 0.106 0.000 1.135 212 N HN 0.633 nan 8.380 nan 0.000 0.565 213 Y N 0.575 120.890 120.300 0.024 0.000 2.328 213 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 213 Y C -2.449 173.458 175.900 0.012 0.000 0.966 213 Y CA -2.499 55.608 58.100 0.012 0.000 1.136 213 Y CB 1.463 39.924 38.460 0.002 0.000 1.170 213 Y HN -0.015 nan 8.280 nan 0.000 0.470 214 P HA 0.168 nan 4.420 nan 0.000 0.267 214 P C -1.250 175.721 177.300 -0.548 0.000 1.205 214 P CA 0.211 63.047 63.100 -0.440 0.000 0.765 214 P CB 1.007 32.502 31.700 -0.342 0.000 0.828 215 V N 4.253 124.037 119.914 -0.218 0.000 2.841 215 V HA 0.334 4.454 4.120 0.000 0.000 0.310 215 V C -0.141 175.957 176.094 0.007 0.000 1.090 215 V CA -0.767 61.485 62.300 -0.081 0.000 0.930 215 V CB 2.532 34.377 31.823 0.036 0.000 1.014 215 V HN 0.369 nan 8.190 nan 0.000 0.425 216 K N 2.838 123.274 120.400 0.059 0.000 2.263 216 K HA 0.776 5.096 4.320 0.000 0.000 0.272 216 K C -0.372 176.396 176.600 0.280 0.000 1.033 216 K CA -0.241 56.132 56.287 0.142 0.000 0.884 216 K CB 1.879 34.423 32.500 0.073 0.000 1.107 216 K HN 0.823 nan 8.250 nan 0.000 0.460 217 A N 3.342 126.341 122.820 0.298 0.000 2.317 217 A HA 0.463 4.783 4.320 0.000 0.000 0.327 217 A C -1.067 176.680 177.584 0.271 0.000 1.178 217 A CA -0.628 51.584 52.037 0.292 0.000 0.817 217 A CB 0.402 19.519 19.000 0.196 0.000 1.189 217 A HN 0.681 nan 8.150 nan 0.000 0.489 218 F N 2.999 122.914 119.950 -0.058 0.000 2.396 218 F HA 0.506 5.033 4.527 -0.000 0.000 0.343 218 F C -0.193 175.481 175.800 -0.211 0.000 1.104 218 F CA -0.496 57.217 58.000 -0.478 0.000 1.161 218 F CB 1.242 40.001 39.000 -0.401 0.000 1.146 218 F HN 0.271 nan 8.300 nan 0.000 0.522 219 V N 5.539 125.009 119.914 -0.740 0.000 2.347 219 V HA 0.268 4.388 4.120 0.000 0.000 0.280 219 V C -1.004 174.624 176.094 -0.777 0.000 1.021 219 V CA -0.547 61.451 62.300 -0.503 0.000 0.847 219 V CB 1.200 32.890 31.823 -0.222 0.000 0.990 219 V HN 0.677 nan 8.190 nan 0.000 0.444 220 D N 3.019 123.120 120.400 -0.497 0.000 2.402 220 D HA 0.219 4.859 4.640 0.000 0.000 0.252 220 D C 1.131 177.325 176.300 -0.178 0.000 1.294 220 D CA 0.008 53.766 54.000 -0.403 0.000 0.948 220 D CB 1.925 42.530 40.800 -0.325 0.000 1.202 220 D HN 0.554 nan 8.370 nan 0.000 0.561 221 T N -0.077 114.385 114.554 -0.153 0.000 3.007 221 T HA 0.033 4.383 4.350 0.000 0.000 0.270 221 T C 1.748 176.414 174.700 -0.056 0.000 1.107 221 T CA 0.742 62.790 62.100 -0.087 0.000 1.118 221 T CB -0.029 68.794 68.868 -0.075 0.000 0.889 221 T HN 0.334 nan 8.240 nan 0.000 0.506 222 G N 0.641 109.409 108.800 -0.053 0.000 2.920 222 G HA2 0.490 4.450 3.960 0.000 0.000 0.208 222 G HA3 0.490 4.450 3.960 0.000 0.000 0.208 222 G C 0.396 175.294 174.900 -0.003 0.000 1.159 222 G CA 0.033 45.121 45.100 -0.020 0.000 0.784 222 G HN 0.830 nan 8.290 nan 0.000 0.535 223 A N -0.082 122.733 122.820 -0.008 0.000 2.318 223 A HA 0.605 4.925 4.320 0.000 0.000 0.324 223 A C 0.837 178.419 177.584 -0.003 0.000 1.170 223 A CA -0.503 51.539 52.037 0.009 0.000 0.810 223 A CB 1.562 20.579 19.000 0.029 0.000 1.198 223 A HN 0.107 nan 8.150 nan 0.000 0.484 224 Q N 1.697 121.498 119.800 0.002 0.000 2.187 224 Q HA 0.043 4.384 4.340 0.000 0.000 0.199 224 Q C 0.225 176.220 176.000 -0.008 0.000 0.957 224 Q CA 2.004 57.804 55.803 -0.005 0.000 0.857 224 Q CB 0.222 28.959 28.738 -0.001 0.000 0.929 224 Q HN 0.646 nan 8.270 nan 0.000 0.453 225 T N 0.586 115.141 114.554 0.002 0.000 2.829 225 T HA 0.404 4.754 4.350 0.000 0.000 0.280 225 T C -0.842 173.862 174.700 0.007 0.000 0.999 225 T CA -0.627 61.473 62.100 -0.000 0.000 0.983 225 T CB 1.737 70.613 68.868 0.013 0.000 0.968 225 T HN -0.036 nan 8.240 nan 0.000 0.446 226 T N 3.498 118.035 114.554 -0.028 0.000 2.851 226 T HA 0.492 4.842 4.350 0.000 0.000 0.298 226 T C 0.083 174.828 174.700 0.074 0.000 0.977 226 T CA -0.103 61.978 62.100 -0.031 0.000 1.126 226 T CB -0.050 68.690 68.868 -0.213 0.000 0.916 226 T HN 0.358 nan 8.240 nan 0.000 0.529 227 I N 3.129 123.810 120.570 0.185 0.000 2.646 227 I HA 0.545 4.715 4.170 0.000 0.000 0.299 227 I C -0.271 176.052 176.117 0.342 0.000 1.036 227 I CA -0.842 60.606 61.300 0.247 0.000 1.074 227 I CB 2.128 40.217 38.000 0.147 0.000 1.258 227 I HN 0.421 nan 8.210 nan 0.000 0.430 228 M N 4.663 124.416 119.600 0.254 0.000 2.395 228 M HA 0.425 4.905 4.480 0.000 0.000 0.307 228 M C -0.310 176.006 176.300 0.027 0.000 1.091 228 M CA -0.489 54.851 55.300 0.066 0.000 0.919 228 M CB 1.991 34.442 32.600 -0.247 0.000 1.662 228 M HN 0.727 nan 8.290 nan 0.000 0.440 229 S N 2.620 118.328 115.700 0.014 0.000 2.579 229 S HA 0.146 4.617 4.470 0.000 0.000 0.275 229 S C 0.701 175.290 174.600 -0.019 0.000 1.345 229 S CA -0.026 58.178 58.200 0.008 0.000 1.031 229 S CB 0.948 64.156 63.200 0.015 0.000 0.892 229 S HN 0.818 nan 8.310 nan 0.000 0.529 230 T N 2.358 116.905 114.554 -0.013 0.000 2.788 230 T HA -0.164 4.186 4.350 0.000 0.000 0.268 230 T C 2.001 176.680 174.700 -0.036 0.000 1.044 230 T CA 1.832 63.918 62.100 -0.023 0.000 1.139 230 T CB -0.399 68.460 68.868 -0.014 0.000 0.867 230 T HN 0.859 nan 8.240 nan 0.000 0.454 231 R N 0.766 121.248 120.500 -0.031 0.000 2.092 231 R HA 0.066 4.407 4.340 0.000 0.000 0.231 231 R C 2.337 178.598 176.300 -0.066 0.000 1.119 231 R CA 0.982 57.056 56.100 -0.043 0.000 0.970 231 R CB -0.754 29.528 30.300 -0.029 0.000 0.864 231 R HN 0.280 nan 8.270 nan 0.000 0.440 232 L N 1.283 122.472 121.223 -0.057 0.000 2.072 232 L HA 0.100 4.440 4.340 0.000 0.000 0.205 232 L C 2.484 179.287 176.870 -0.110 0.000 1.079 232 L CA 1.844 56.639 54.840 -0.075 0.000 0.752 232 L CB -0.569 41.468 42.059 -0.036 0.000 0.906 232 L HN 0.293 nan 8.230 nan 0.000 0.436 233 A N -0.591 122.165 122.820 -0.107 0.000 1.972 233 A HA -0.266 4.054 4.320 0.000 0.000 0.219 233 A C 2.439 179.969 177.584 -0.091 0.000 1.169 233 A CA 2.013 53.983 52.037 -0.111 0.000 0.635 233 A CB -0.561 18.384 19.000 -0.093 0.000 0.810 233 A HN 0.516 nan 8.150 nan 0.000 0.446 234 K N -0.145 120.205 120.400 -0.083 0.000 2.031 234 K HA -0.104 4.216 4.320 0.000 0.000 0.205 234 K C 2.175 178.714 176.600 -0.102 0.000 1.049 234 K CA 1.501 57.742 56.287 -0.077 0.000 0.939 234 K CB -0.191 32.271 32.500 -0.063 0.000 0.717 234 K HN 0.397 nan 8.250 nan 0.000 0.438 235 K N 0.230 120.544 120.400 -0.143 0.000 2.097 235 K HA -0.114 4.206 4.320 0.000 0.000 0.206 235 K C 1.528 177.998 176.600 -0.217 0.000 1.049 235 K CA 1.914 58.072 56.287 -0.214 0.000 0.933 235 K CB -0.108 32.191 32.500 -0.336 0.000 0.717 235 K HN 0.344 nan 8.250 nan 0.000 0.442 236 T N -3.173 111.276 114.554 -0.175 0.000 3.129 236 T HA 0.192 4.542 4.350 0.000 0.000 0.251 236 T C 1.083 175.743 174.700 -0.066 0.000 1.117 236 T CA 0.387 62.421 62.100 -0.109 0.000 1.034 236 T CB 0.273 69.103 68.868 -0.063 0.000 0.968 236 T HN 0.387 nan 8.240 nan 0.000 0.526 237 G N 1.231 109.989 108.800 -0.071 0.000 2.147 237 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 237 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 237 G C 0.481 175.359 174.900 -0.036 0.000 1.005 237 G CA 0.352 45.424 45.100 -0.046 0.000 0.713 237 G HN 0.572 nan 8.290 nan 0.000 0.515 238 L N 0.236 121.429 121.223 -0.050 0.000 2.567 238 L HA 0.108 4.448 4.340 0.000 0.000 0.225 238 L C 2.653 179.502 176.870 -0.035 0.000 1.119 238 L CA 0.836 55.651 54.840 -0.042 0.000 0.871 238 L CB -0.061 41.953 42.059 -0.073 0.000 1.036 238 L HN 0.273 nan 8.230 nan 0.000 0.459 239 S N 0.902 116.579 115.700 -0.039 0.000 2.392 239 S HA -0.249 4.221 4.470 0.000 0.000 0.232 239 S C 1.949 176.540 174.600 -0.016 0.000 1.041 239 S CA 1.831 60.013 58.200 -0.030 0.000 1.026 239 S CB -0.300 62.882 63.200 -0.030 0.000 0.845 239 S HN 0.559 nan 8.310 nan 0.000 0.465 240 R N 0.232 120.725 120.500 -0.011 0.000 2.280 240 R HA 0.172 4.512 4.340 0.000 0.000 0.207 240 R C 1.513 177.819 176.300 0.009 0.000 1.043 240 R CA 0.939 57.038 56.100 -0.001 0.000 1.006 240 R CB -0.293 30.008 30.300 0.000 0.000 0.885 240 R HN 0.289 nan 8.270 nan 0.000 0.467 241 M N 1.142 120.747 119.600 0.009 0.000 2.453 241 M HA 0.318 4.798 4.480 0.000 0.000 0.239 241 M C -0.426 175.883 176.300 0.016 0.000 1.151 241 M CA 0.060 55.374 55.300 0.025 0.000 0.989 241 M CB 0.609 33.229 32.600 0.032 0.000 1.548 241 M HN 0.055 nan 8.290 nan 0.000 0.479 242 I N 0.713 121.283 120.570 0.000 0.000 2.337 242 I HA 0.092 4.263 4.170 0.000 0.000 0.291 242 I C -0.025 176.088 176.117 -0.007 0.000 1.046 242 I CA -0.569 60.721 61.300 -0.017 0.000 1.324 242 I CB 0.488 38.478 38.000 -0.017 0.000 1.409 242 I HN -0.018 nan 8.210 nan 0.000 0.494 243 D N 6.901 127.282 120.400 -0.030 0.000 2.339 243 D HA 0.096 4.736 4.640 0.000 0.000 0.241 243 D C 0.534 176.840 176.300 0.010 0.000 1.183 243 D CA -0.057 53.957 54.000 0.024 0.000 0.859 243 D CB 0.945 41.805 40.800 0.100 0.000 1.067 243 D HN 0.384 nan 8.370 nan 0.000 0.484 244 K N 2.247 122.660 120.400 0.022 0.000 2.444 244 K HA 0.141 4.461 4.320 0.000 0.000 0.193 244 K C 1.291 177.906 176.600 0.025 0.000 1.024 244 K CA -0.025 56.272 56.287 0.016 0.000 1.077 244 K CB 0.330 32.837 32.500 0.013 0.000 0.833 244 K HN 0.363 nan 8.250 nan 0.000 0.517 257 K N 0.637 121.043 120.400 0.011 0.000 2.378 257 K HA 0.347 4.667 4.320 0.000 0.000 0.288 257 K C 0.140 176.747 176.600 0.011 0.000 1.057 257 K CA -0.225 56.068 56.287 0.009 0.000 0.971 257 K CB 0.154 32.658 32.500 0.006 0.000 0.975 257 K HN 0.316 nan 8.250 nan 0.000 0.475 258 I N 6.638 127.215 120.570 0.012 0.000 2.396 258 I HA -0.038 4.132 4.170 0.000 0.000 0.289 258 I C 1.113 177.236 176.117 0.010 0.000 1.056 258 I CA -0.401 60.907 61.300 0.014 0.000 1.365 258 I CB 0.861 38.870 38.000 0.015 0.000 1.407 258 I HN 0.659 nan 8.210 nan 0.000 0.509 259 I N 4.538 125.113 120.570 0.008 0.000 2.867 259 I HA 0.265 4.435 4.170 0.000 0.000 0.265 259 I C 1.176 177.294 176.117 0.001 0.000 1.162 259 I CA 0.651 61.953 61.300 0.003 0.000 1.471 259 I CB -0.903 37.096 38.000 -0.001 0.000 1.123 259 I HN 0.775 nan 8.210 nan 0.000 0.440 260 G N 0.981 109.781 108.800 -0.002 0.000 2.344 260 G HA2 0.291 4.251 3.960 0.000 0.000 0.282 260 G HA3 0.291 4.251 3.960 0.000 0.000 0.282 260 G C -1.051 173.830 174.900 -0.032 0.000 1.281 260 G CA -0.945 44.146 45.100 -0.014 0.000 0.877 260 G HN 0.026 nan 8.290 nan 0.000 0.494 261 R N -0.706 119.738 120.500 -0.093 0.000 2.628 261 R HA 0.574 4.915 4.340 0.000 0.000 0.288 261 R C -0.848 175.293 176.300 -0.265 0.000 0.980 261 R CA -0.806 55.197 56.100 -0.162 0.000 0.891 261 R CB 2.406 32.570 30.300 -0.227 0.000 1.188 261 R HN 0.380 nan 8.270 nan 0.000 0.450 262 I N 4.304 124.808 120.570 -0.110 0.000 2.307 262 I HA 0.119 4.289 4.170 0.000 0.000 0.287 262 I C 1.129 177.234 176.117 -0.019 0.000 1.054 262 I CA -0.479 60.800 61.300 -0.035 0.000 1.218 262 I CB 0.710 38.780 38.000 0.117 0.000 1.398 262 I HN 0.619 nan 8.210 nan 0.000 0.475 263 H N 4.181 123.309 119.070 0.096 0.000 2.422 263 H HA -0.077 4.479 4.556 -0.000 0.000 0.298 263 H C 0.591 175.968 175.328 0.082 0.000 1.098 263 H CA 1.008 57.099 56.048 0.071 0.000 1.315 263 H CB 0.276 30.067 29.762 0.047 0.000 1.382 263 H HN 0.579 nan 8.280 nan 0.000 0.523 264 Q N -0.634 119.290 119.800 0.207 0.000 2.327 264 Q HA 0.553 4.893 4.340 0.000 0.000 0.265 264 Q C -1.984 174.127 176.000 0.185 0.000 0.993 264 Q CA -0.490 55.420 55.803 0.178 0.000 0.885 264 Q CB 2.115 30.937 28.738 0.140 0.000 1.379 264 Q HN 0.214 nan 8.270 nan 0.000 0.408 265 A N 3.151 126.110 122.820 0.233 0.000 2.520 265 A HA 0.570 4.890 4.320 0.000 0.000 0.298 265 A C -1.468 176.261 177.584 0.241 0.000 1.051 265 A CA -0.719 51.452 52.037 0.224 0.000 0.690 265 A CB 2.055 21.202 19.000 0.245 0.000 1.281 265 A HN 0.576 nan 8.150 nan 0.000 0.402 266 Q N 0.940 120.854 119.800 0.189 0.000 2.296 266 Q HA 0.413 4.753 4.340 0.000 0.000 0.262 266 Q C -0.545 175.600 176.000 0.242 0.000 0.981 266 Q CA 0.083 56.013 55.803 0.211 0.000 0.905 266 Q CB 1.416 30.270 28.738 0.193 0.000 1.186 266 Q HN 0.471 nan 8.270 nan 0.000 0.399 267 V N 3.299 123.341 119.914 0.213 0.000 2.448 267 V HA 0.324 4.444 4.120 0.000 0.000 0.295 267 V C 0.075 176.192 176.094 0.040 0.000 1.025 267 V CA -0.824 61.572 62.300 0.159 0.000 0.859 267 V CB 1.911 33.838 31.823 0.173 0.000 0.988 267 V HN 0.573 nan 8.190 nan 0.000 0.431 268 K N 5.306 125.675 120.400 -0.052 0.000 2.234 268 K HA 0.660 4.980 4.320 0.000 0.000 0.277 268 K C -1.213 175.264 176.600 -0.205 0.000 1.038 268 K CA -0.418 55.684 56.287 -0.309 0.000 0.888 268 K CB 0.800 32.990 32.500 -0.517 0.000 1.091 268 K HN 0.643 nan 8.250 nan 0.000 0.467 269 I N 5.127 125.568 120.570 -0.215 0.000 2.447 269 I HA 0.162 4.333 4.170 0.000 0.000 0.287 269 I C 0.076 176.097 176.117 -0.161 0.000 1.023 269 I CA -0.628 60.582 61.300 -0.150 0.000 1.083 269 I CB 1.653 39.579 38.000 -0.123 0.000 1.245 269 I HN 0.856 nan 8.210 nan 0.000 0.434 270 E N 2.385 122.504 120.200 -0.135 0.000 3.229 270 E HA -0.306 4.044 4.350 0.000 0.000 0.354 270 E C 1.211 177.722 176.600 -0.148 0.000 1.487 270 E CA 2.156 58.485 56.400 -0.118 0.000 1.617 270 E CB -0.935 28.705 29.700 -0.099 0.000 1.768 270 E HN 0.837 nan 8.360 nan 0.000 0.497 271 T N -0.823 113.659 114.554 -0.121 0.000 3.129 271 T HA 0.129 4.479 4.350 0.000 0.000 0.251 271 T C 0.930 175.545 174.700 -0.141 0.000 1.117 271 T CA 1.169 63.201 62.100 -0.114 0.000 1.034 271 T CB 0.300 69.139 68.868 -0.049 0.000 0.968 271 T HN 0.357 nan 8.240 nan 0.000 0.526 272 Q N -0.028 119.667 119.800 -0.175 0.000 2.257 272 Q HA 0.465 4.805 4.340 0.000 0.000 0.262 272 Q C -1.718 174.132 176.000 -0.249 0.000 0.997 272 Q CA -1.102 54.625 55.803 -0.127 0.000 0.873 272 Q CB 1.188 29.891 28.738 -0.058 0.000 1.312 272 Q HN 0.465 nan 8.270 nan 0.000 0.450 273 Y N 2.995 123.284 120.300 -0.019 0.000 2.331 273 Y HA 0.451 5.001 4.550 -0.000 0.000 0.338 273 Y C -0.042 175.844 175.900 -0.024 0.000 0.992 273 Y CA -0.793 57.301 58.100 -0.010 0.000 1.121 273 Y CB 1.297 39.763 38.460 0.009 0.000 1.184 273 Y HN 0.512 nan 8.280 nan 0.000 0.469 274 I N 2.226 122.840 120.570 0.073 0.000 2.647 274 I HA 0.676 4.846 4.170 0.000 0.000 0.295 274 I C -2.984 173.178 176.117 0.076 0.000 1.078 274 I CA -2.944 58.355 61.300 -0.002 0.000 1.048 274 I CB 2.787 40.597 38.000 -0.317 0.000 1.239 274 I HN 0.253 nan 8.210 nan 0.000 0.421 275 P HA 0.213 nan 4.420 nan 0.000 0.276 275 P C -0.944 176.488 177.300 0.220 0.000 1.243 275 P CA 0.005 63.212 63.100 0.178 0.000 0.768 275 P CB 0.848 32.639 31.700 0.153 0.000 0.856 276 C N 2.557 121.948 119.300 0.150 0.000 2.797 276 C HA 0.558 5.018 4.460 0.000 0.000 0.306 276 C C 0.526 175.454 174.990 -0.103 0.000 1.207 276 C CA -0.234 58.781 59.018 -0.005 0.000 1.507 276 C CB 1.971 29.605 27.740 -0.175 0.000 2.028 276 C HN 0.656 nan 8.230 nan 0.000 0.475 277 S N 0.995 116.567 115.700 -0.213 0.000 2.654 277 S HA 0.895 5.365 4.470 0.000 0.000 0.283 277 S C -1.118 173.253 174.600 -0.381 0.000 1.180 277 S CA -0.343 57.788 58.200 -0.115 0.000 1.021 277 S CB 0.790 63.975 63.200 -0.026 0.000 1.018 277 S HN 0.536 nan 8.310 nan 0.000 0.532 278 F N -0.516 119.439 119.950 0.010 0.000 2.601 278 F HA 0.477 5.004 4.527 0.000 0.000 0.309 278 F C 0.294 176.081 175.800 -0.023 0.000 1.089 278 F CA -0.667 57.337 58.000 0.007 0.000 0.940 278 F CB 2.476 41.485 39.000 0.016 0.000 1.273 278 F HN 0.509 nan 8.300 nan 0.000 0.450 279 T N 2.601 117.265 114.554 0.182 0.000 2.767 279 T HA 0.505 4.855 4.350 0.000 0.000 0.284 279 T C -0.638 174.127 174.700 0.108 0.000 0.973 279 T CA -0.476 61.679 62.100 0.093 0.000 0.996 279 T CB 1.057 69.962 68.868 0.061 0.000 0.927 279 T HN 0.268 nan 8.240 nan 0.000 0.456 280 V N 6.129 126.079 119.914 0.060 0.000 2.406 280 V HA 0.450 4.570 4.120 0.000 0.000 0.272 280 V C -0.003 176.108 176.094 0.029 0.000 1.043 280 V CA -0.490 61.834 62.300 0.039 0.000 0.915 280 V CB 0.713 32.541 31.823 0.008 0.000 0.988 280 V HN 0.702 nan 8.190 nan 0.000 0.466 281 L N 3.325 124.568 121.223 0.032 0.000 2.370 281 L HA 0.561 4.901 4.340 0.000 0.000 0.266 281 L C -0.431 176.450 176.870 0.017 0.000 1.002 281 L CA -0.837 54.018 54.840 0.026 0.000 0.818 281 L CB 2.454 44.534 42.059 0.035 0.000 1.325 281 L HN 0.497 nan 8.230 nan 0.000 0.418 282 D N 1.939 122.346 120.400 0.012 0.000 2.359 282 D HA 0.231 4.871 4.640 0.000 0.000 0.250 282 D C -0.052 176.254 176.300 0.010 0.000 1.264 282 D CA 0.513 54.517 54.000 0.007 0.000 0.911 282 D CB 1.020 41.822 40.800 0.004 0.000 1.056 282 D HN 0.451 nan 8.370 nan 0.000 0.499 283 T N 0.484 115.045 114.554 0.012 0.000 2.731 283 T HA 0.164 4.514 4.350 0.000 0.000 0.300 283 T C -0.060 174.648 174.700 0.013 0.000 1.283 283 T CA -0.569 61.539 62.100 0.014 0.000 1.005 283 T CB 1.460 70.342 68.868 0.022 0.000 1.420 283 T HN -0.078 nan 8.240 nan 0.000 0.503 284 D N 0.227 120.634 120.400 0.012 0.000 2.327 284 D HA 0.307 4.947 4.640 0.000 0.000 0.205 284 D C 0.495 176.808 176.300 0.022 0.000 0.989 284 D CA 0.465 54.471 54.000 0.010 0.000 0.873 284 D CB 0.031 40.831 40.800 -0.000 0.000 0.955 284 D HN 0.520 nan 8.370 nan 0.000 0.515 285 I N 1.608 122.195 120.570 0.029 0.000 2.347 285 I HA 0.025 4.195 4.170 0.000 0.000 0.294 285 I C 0.873 177.036 176.117 0.078 0.000 1.090 285 I CA -0.340 60.992 61.300 0.053 0.000 1.314 285 I CB 1.102 39.132 38.000 0.051 0.000 1.423 285 I HN -0.195 nan 8.210 nan 0.000 0.503 286 D N 5.052 125.507 120.400 0.092 0.000 2.084 286 D HA -0.047 4.593 4.640 0.000 0.000 0.194 286 D C 0.446 176.814 176.300 0.114 0.000 0.990 286 D CA 1.612 55.668 54.000 0.093 0.000 0.826 286 D CB 0.322 41.189 40.800 0.111 0.000 0.971 286 D HN 0.232 nan 8.370 nan 0.000 0.453 287 V N 0.996 121.011 119.914 0.169 0.000 2.612 287 V HA 0.308 4.428 4.120 0.000 0.000 0.301 287 V C -0.723 175.521 176.094 0.250 0.000 1.059 287 V CA -0.744 61.690 62.300 0.222 0.000 0.886 287 V CB 2.758 34.723 31.823 0.237 0.000 1.007 287 V HN 0.016 nan 8.190 nan 0.000 0.426 288 L N 6.230 127.600 121.223 0.246 0.000 2.343 288 L HA 0.662 5.002 4.340 0.000 0.000 0.278 288 L C -0.894 176.065 176.870 0.149 0.000 0.996 288 L CA -0.438 54.539 54.840 0.228 0.000 0.831 288 L CB 1.236 43.436 42.059 0.235 0.000 1.232 288 L HN 0.596 nan 8.230 nan 0.000 0.413 289 I N 5.403 126.020 120.570 0.079 0.000 2.301 289 I HA 0.323 4.493 4.170 0.000 0.000 0.292 289 I C 0.997 177.094 176.117 -0.033 0.000 1.046 289 I CA -0.079 61.229 61.300 0.014 0.000 1.282 289 I CB 1.128 39.133 38.000 0.008 0.000 1.409 289 I HN 0.700 nan 8.210 nan 0.000 0.484 290 G N 4.416 113.198 108.800 -0.030 0.000 2.568 290 G HA2 0.317 4.277 3.960 0.000 0.000 0.293 290 G HA3 0.317 4.277 3.960 0.000 0.000 0.293 290 G C 0.563 175.438 174.900 -0.042 0.000 1.347 290 G CA -0.574 44.504 45.100 -0.036 0.000 1.039 290 G HN 0.488 nan 8.290 nan 0.000 0.523 291 L N 0.452 121.652 121.223 -0.038 0.000 2.042 291 L HA -0.072 4.269 4.340 0.000 0.000 0.210 291 L C 2.726 179.575 176.870 -0.036 0.000 1.076 291 L CA 2.705 57.524 54.840 -0.035 0.000 0.749 291 L CB -0.714 41.327 42.059 -0.030 0.000 0.893 291 L HN 0.744 nan 8.230 nan 0.000 0.432 292 D N -1.220 119.155 120.400 -0.040 0.000 2.106 292 D HA -0.290 4.350 4.640 0.000 0.000 0.191 292 D C 1.851 178.111 176.300 -0.066 0.000 0.997 292 D CA 1.789 55.758 54.000 -0.051 0.000 0.834 292 D CB -0.535 40.235 40.800 -0.050 0.000 0.956 292 D HN 0.239 nan 8.370 nan 0.000 0.448 293 M N -0.190 119.373 119.600 -0.062 0.000 2.349 293 M HA 0.148 4.628 4.480 0.000 0.000 0.266 293 M C 2.441 178.757 176.300 0.027 0.000 1.076 293 M CA 0.460 55.742 55.300 -0.031 0.000 1.126 293 M CB -0.725 31.855 32.600 -0.034 0.000 1.392 293 M HN 0.101 nan 8.290 nan 0.000 0.440 294 L N -0.547 120.678 121.223 0.003 0.000 2.141 294 L HA -0.206 4.134 4.340 0.000 0.000 0.209 294 L C 2.304 179.178 176.870 0.006 0.000 1.094 294 L CA 1.096 55.946 54.840 0.017 0.000 0.763 294 L CB -0.403 41.653 42.059 -0.005 0.000 0.908 294 L HN 0.301 nan 8.230 nan 0.000 0.437 295 K N -0.449 119.935 120.400 -0.026 0.000 2.137 295 K HA -0.094 4.226 4.320 0.000 0.000 0.202 295 K C 2.164 178.718 176.600 -0.076 0.000 1.052 295 K CA 0.366 56.630 56.287 -0.039 0.000 0.961 295 K CB -0.012 32.463 32.500 -0.040 0.000 0.741 295 K HN 0.143 nan 8.250 nan 0.000 0.452 296 R N 0.875 121.289 120.500 -0.142 0.000 2.091 296 R HA -0.155 4.185 4.340 0.000 0.000 0.238 296 R C 0.943 177.037 176.300 -0.343 0.000 1.136 296 R CA 1.513 57.446 56.100 -0.278 0.000 0.959 296 R CB -0.082 29.958 30.300 -0.434 0.000 0.856 296 R HN 0.298 nan 8.270 nan 0.000 0.437 297 H N 1.049 120.105 119.070 -0.024 0.000 2.568 297 H HA 0.151 4.707 4.556 0.000 0.000 0.302 297 H C 0.100 175.417 175.328 -0.018 0.000 1.065 297 H CA 0.164 56.200 56.048 -0.019 0.000 1.140 297 H CB -0.100 29.649 29.762 -0.022 0.000 1.474 297 H HN 0.176 nan 8.280 nan 0.000 0.545 298 L N 0.441 121.687 121.223 0.038 0.000 3.965 298 L HA -0.257 4.083 4.340 0.000 0.000 0.476 298 L C 0.760 177.649 176.870 0.031 0.000 1.201 298 L CA 0.286 55.140 54.840 0.023 0.000 0.710 298 L CB -1.726 40.343 42.059 0.017 0.000 1.509 298 L HN 0.294 nan 8.230 nan 0.000 0.815 299 A N -0.432 122.409 122.820 0.035 0.000 2.296 299 A HA 0.612 4.932 4.320 0.000 0.000 0.264 299 A C 0.279 177.873 177.584 0.016 0.000 1.097 299 A CA 0.047 52.100 52.037 0.026 0.000 0.811 299 A CB 0.814 19.832 19.000 0.031 0.000 1.072 299 A HN 0.510 nan 8.150 nan 0.000 0.495 300 C N 0.631 119.940 119.300 0.015 0.000 2.442 300 C HA 0.452 4.912 4.460 0.000 0.000 0.335 300 C C -0.206 174.814 174.990 0.050 0.000 1.134 300 C CA -0.600 58.431 59.018 0.022 0.000 1.344 300 C CB 0.439 28.185 27.740 0.010 0.000 1.956 300 C HN 0.578 nan 8.230 nan 0.000 0.438 301 V N 3.454 123.416 119.914 0.079 0.000 2.322 301 V HA 0.154 4.274 4.120 0.000 0.000 0.258 301 V C 0.164 176.357 176.094 0.164 0.000 1.074 301 V CA 0.427 62.836 62.300 0.180 0.000 0.909 301 V CB 0.360 32.248 31.823 0.108 0.000 1.090 301 V HN 0.802 nan 8.190 nan 0.000 0.486 302 D N 4.513 125.033 120.400 0.200 0.000 2.411 302 D HA 0.264 4.904 4.640 0.000 0.000 0.225 302 D C 0.795 177.231 176.300 0.227 0.000 1.156 302 D CA -0.179 53.909 54.000 0.147 0.000 0.874 302 D CB 1.446 42.289 40.800 0.072 0.000 1.034 302 D HN 0.399 nan 8.370 nan 0.000 0.502 303 L N 3.355 124.660 121.223 0.137 0.000 2.418 303 L HA 0.041 4.381 4.340 0.000 0.000 0.218 303 L C 2.385 179.304 176.870 0.083 0.000 1.125 303 L CA 0.437 55.338 54.840 0.102 0.000 0.835 303 L CB -0.052 42.012 42.059 0.008 0.000 0.953 303 L HN 0.291 nan 8.230 nan 0.000 0.454 304 K N 0.941 121.380 120.400 0.065 0.000 2.001 304 K HA -0.148 4.172 4.320 0.000 0.000 0.208 304 K C 1.534 178.165 176.600 0.052 0.000 1.048 304 K CA 1.439 57.753 56.287 0.045 0.000 0.932 304 K CB 0.132 32.651 32.500 0.031 0.000 0.715 304 K HN 0.279 nan 8.250 nan 0.000 0.437 305 E N 0.374 120.609 120.200 0.057 0.000 2.479 305 E HA 0.002 4.352 4.350 0.000 0.000 0.193 305 E C -0.582 176.058 176.600 0.067 0.000 1.049 305 E CA -0.204 56.221 56.400 0.043 0.000 0.870 305 E CB -0.030 29.680 29.700 0.016 0.000 0.944 305 E HN 0.359 nan 8.360 nan 0.000 0.492 306 N N 0.808 119.595 118.700 0.146 0.000 2.705 306 N HA -0.201 4.539 4.740 0.000 0.000 0.255 306 N C -1.435 174.163 175.510 0.147 0.000 1.008 306 N CA -0.069 53.154 53.050 0.288 0.000 0.742 306 N CB -0.326 38.283 38.487 0.205 0.000 0.906 306 N HN -0.013 nan 8.380 nan 0.000 0.541 307 V N 1.284 121.148 119.914 -0.083 0.000 3.178 307 V HA 0.603 4.723 4.120 0.000 0.000 0.302 307 V C -1.286 174.394 176.094 -0.690 0.000 1.262 307 V CA -0.937 61.038 62.300 -0.543 0.000 1.030 307 V CB 2.048 33.728 31.823 -0.237 0.000 1.074 307 V HN 0.204 nan 8.190 nan 0.000 0.438 308 L N 4.933 125.672 121.223 -0.807 0.000 2.280 308 L HA 0.653 4.993 4.340 0.000 0.000 0.287 308 L C -0.099 176.641 176.870 -0.217 0.000 1.023 308 L CA 0.124 54.713 54.840 -0.419 0.000 0.819 308 L CB 1.186 43.025 42.059 -0.367 0.000 1.212 308 L HN 0.630 nan 8.230 nan 0.000 0.420 309 R N 5.851 126.283 120.500 -0.113 0.000 2.265 309 R HA 0.692 5.032 4.340 0.000 0.000 0.319 309 R C -1.043 175.229 176.300 -0.047 0.000 1.006 309 R CA -0.427 55.627 56.100 -0.076 0.000 0.880 309 R CB 1.414 31.685 30.300 -0.049 0.000 1.077 309 R HN 0.733 nan 8.270 nan 0.000 0.454 310 I N 1.713 122.254 120.570 -0.049 0.000 2.775 310 I HA 0.456 4.626 4.170 0.000 0.000 0.295 310 I C -0.042 176.055 176.117 -0.033 0.000 1.287 310 I CA -0.120 61.165 61.300 -0.025 0.000 1.029 310 I CB 1.794 39.770 38.000 -0.041 0.000 1.282 310 I HN 0.861 nan 8.210 nan 0.000 0.426 311 A N 5.510 128.339 122.820 0.015 0.000 5.295 311 A HA -0.293 4.027 4.320 0.000 0.000 0.313 311 A C 0.502 178.088 177.584 0.003 0.000 1.912 311 A CA 1.610 53.657 52.037 0.016 0.000 0.714 311 A CB -1.255 17.692 19.000 -0.088 0.000 1.319 311 A HN 0.827 nan 8.150 nan 0.000 0.375 312 E N -0.438 119.753 120.200 -0.016 0.000 2.685 312 E HA 0.424 4.774 4.350 0.000 0.000 0.208 312 E C -0.141 176.440 176.600 -0.030 0.000 0.996 312 E CA 0.422 56.814 56.400 -0.014 0.000 1.054 312 E CB 0.729 30.428 29.700 -0.002 0.000 1.075 312 E HN 1.109 nan 8.360 nan 0.000 0.460 313 V N -2.582 117.303 119.914 -0.048 0.000 3.158 313 V HA 0.617 4.737 4.120 0.000 0.000 0.311 313 V C -0.830 175.220 176.094 -0.072 0.000 1.181 313 V CA -1.033 61.230 62.300 -0.061 0.000 1.054 313 V CB 2.356 34.132 31.823 -0.079 0.000 1.085 313 V HN 0.076 nan 8.190 nan 0.000 0.446 314 E N 0.054 120.204 120.200 -0.083 0.000 2.278 314 E HA 0.598 4.948 4.350 0.000 0.000 0.272 314 E C -1.533 174.993 176.600 -0.124 0.000 0.890 314 E CA -0.344 55.993 56.400 -0.105 0.000 0.770 314 E CB 2.220 31.868 29.700 -0.086 0.000 1.212 314 E HN 1.060 nan 8.360 nan 0.000 0.415 315 T N 2.032 116.483 114.554 -0.172 0.000 2.893 315 T HA 0.424 4.774 4.350 0.000 0.000 0.293 315 T C -0.725 173.811 174.700 -0.273 0.000 1.027 315 T CA -0.469 61.526 62.100 -0.176 0.000 0.988 315 T CB 1.472 70.253 68.868 -0.145 0.000 1.043 315 T HN 0.334 nan 8.240 nan 0.000 0.461 316 S N 3.015 118.595 115.700 -0.200 0.000 2.580 316 S HA 0.463 4.933 4.470 0.000 0.000 0.274 316 S C -0.212 174.288 174.600 -0.167 0.000 1.329 316 S CA -0.429 57.648 58.200 -0.205 0.000 1.036 316 S CB 0.039 63.197 63.200 -0.071 0.000 0.919 316 S HN 0.553 nan 8.310 nan 0.000 0.515 317 F N 1.574 121.534 119.950 0.018 0.000 2.418 317 F HA 0.251 4.778 4.527 -0.000 0.000 0.341 317 F C 0.756 176.591 175.800 0.058 0.000 1.120 317 F CA -0.755 57.270 58.000 0.040 0.000 1.232 317 F CB 0.381 39.400 39.000 0.032 0.000 1.175 317 F HN 0.271 nan 8.300 nan 0.000 0.569 318 L N 2.336 123.740 121.223 0.301 0.000 2.439 318 L HA 0.162 4.502 4.340 0.000 0.000 0.269 318 L C 0.646 177.609 176.870 0.155 0.000 1.179 318 L CA -0.503 54.447 54.840 0.184 0.000 0.828 318 L CB 0.649 42.806 42.059 0.164 0.000 1.106 318 L HN 0.724 nan 8.230 nan 0.000 0.467 319 S N 0.489 116.245 115.700 0.093 0.000 2.634 319 S HA 0.063 4.533 4.470 0.000 0.000 0.261 319 S C 0.856 175.486 174.600 0.050 0.000 1.271 319 S CA -0.466 57.776 58.200 0.070 0.000 0.985 319 S CB 1.455 64.682 63.200 0.045 0.000 0.968 319 S HN 0.673 nan 8.310 nan 0.000 0.568 320 E N 1.222 121.446 120.200 0.040 0.000 2.070 320 E HA -0.154 4.196 4.350 0.000 0.000 0.197 320 E C 2.152 178.753 176.600 0.001 0.000 1.004 320 E CA 2.080 58.495 56.400 0.024 0.000 0.805 320 E CB -1.007 28.705 29.700 0.020 0.000 0.744 320 E HN 0.789 nan 8.360 nan 0.000 0.451 321 A N 0.974 123.795 122.820 0.001 0.000 1.883 321 A HA -0.259 4.061 4.320 0.000 0.000 0.217 321 A C 1.940 179.510 177.584 -0.025 0.000 1.186 321 A CA 2.089 54.119 52.037 -0.011 0.000 0.624 321 A CB -0.859 18.138 19.000 -0.005 0.000 0.822 321 A HN 0.556 nan 8.150 nan 0.000 0.444 322 E N 0.331 120.519 120.200 -0.020 0.000 2.502 322 E HA 0.178 4.528 4.350 0.000 0.000 0.194 322 E C 0.851 177.405 176.600 -0.077 0.000 1.062 322 E CA 0.068 56.447 56.400 -0.035 0.000 0.867 322 E CB -0.739 28.954 29.700 -0.013 0.000 0.888 322 E HN 0.833 nan 8.360 nan 0.000 0.510 323 I N 0.000 120.507 120.570 -0.106 0.000 2.984 323 I HA 0.000 4.170 4.170 0.000 0.000 0.288 323 I CA 0.000 61.142 61.300 -0.264 0.000 1.566 323 I CB 0.000 37.857 38.000 -0.238 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494