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_A DATA FIRST_RESID 200 DATA SEQUENCE QVPMLYINIE INNYPVKAFV DTGAQTTIMS TRLAKKTGLS RMIDKRFXXX DATA SEQUENCE XXXXXXXXII GRIHQAQVKI ETQYIPCSFT VLDTDIDVLI GLDMLKRHLA DATA SEQUENCE CVDLKENVLR IAEVETSFLS EAEIP 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 200 Q HA 0.000 nan 4.340 nan 0.000 0.214 200 Q C 0.000 176.008 176.000 0.014 0.000 1.003 200 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 200 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 201 V N 0.858 120.780 119.914 0.014 0.000 3.444 201 V HA -0.081 4.039 4.120 0.000 0.000 0.446 201 V C -1.930 174.182 176.094 0.030 0.000 0.680 201 V CA -0.258 62.052 62.300 0.016 0.000 1.936 201 V CB -1.208 30.623 31.823 0.014 0.000 2.391 201 V HN 1.248 nan 8.190 nan 0.000 0.491 202 P HA 0.440 nan 4.420 nan 0.000 0.276 202 P C 0.090 177.439 177.300 0.081 0.000 1.235 202 P CA -0.433 62.702 63.100 0.059 0.000 0.772 202 P CB 0.901 32.632 31.700 0.051 0.000 0.871 203 M N 2.241 121.939 119.600 0.164 0.000 2.167 203 M HA 0.185 4.665 4.480 0.000 0.000 0.300 203 M C 0.632 177.050 176.300 0.197 0.000 1.171 203 M CA -0.378 55.056 55.300 0.223 0.000 1.171 203 M CB -0.591 32.246 32.600 0.397 0.000 1.396 203 M HN 0.264 nan 8.290 nan 0.000 0.466 204 L N 1.680 122.907 121.223 0.006 0.000 2.281 204 L HA 0.323 4.663 4.340 0.000 0.000 0.285 204 L C -1.159 175.697 176.870 -0.023 0.000 1.074 204 L CA -0.249 54.483 54.840 -0.180 0.000 0.817 204 L CB -0.041 41.687 42.059 -0.552 0.000 1.168 204 L HN 0.475 nan 8.230 nan 0.000 0.434 205 Y N 3.527 123.962 120.300 0.225 0.000 2.524 205 Y HA 0.654 5.204 4.550 -0.000 0.000 0.347 205 Y C 0.074 176.153 175.900 0.298 0.000 1.005 205 Y CA -0.875 57.381 58.100 0.260 0.000 1.025 205 Y CB 2.319 40.898 38.460 0.199 0.000 1.275 205 Y HN 0.415 nan 8.280 nan 0.000 0.460 206 I N -0.927 119.857 120.570 0.356 0.000 3.042 206 I HA 0.658 4.828 4.170 0.000 0.000 0.310 206 I C -1.275 174.936 176.117 0.156 0.000 1.117 206 I CA -1.146 60.273 61.300 0.197 0.000 1.003 206 I CB 2.428 40.483 38.000 0.093 0.000 1.228 206 I HN 0.407 nan 8.210 nan 0.000 0.443 207 N N 4.017 122.767 118.700 0.083 0.000 2.455 207 N HA 0.675 5.415 4.740 0.000 0.000 0.280 207 N C -0.827 174.703 175.510 0.034 0.000 1.055 207 N CA -0.200 52.887 53.050 0.062 0.000 0.961 207 N CB 1.908 40.415 38.487 0.033 0.000 1.121 207 N HN 0.709 nan 8.380 nan 0.000 0.476 208 I N -2.122 118.471 120.570 0.039 0.000 3.095 208 I HA 0.580 4.750 4.170 0.000 0.000 0.310 208 I C -0.949 175.173 176.117 0.007 0.000 1.196 208 I CA -0.865 60.442 61.300 0.011 0.000 0.985 208 I CB 2.635 40.657 38.000 0.037 0.000 1.250 208 I HN 0.189 nan 8.210 nan 0.000 0.446 209 E N 3.854 124.034 120.200 -0.034 0.000 2.256 209 E HA 0.626 4.976 4.350 0.000 0.000 0.268 209 E C -1.419 175.164 176.600 -0.028 0.000 0.877 209 E CA -0.663 55.725 56.400 -0.021 0.000 0.757 209 E CB 3.210 32.880 29.700 -0.049 0.000 1.183 209 E HN 0.496 nan 8.360 nan 0.000 0.418 210 I N 2.985 123.578 120.570 0.039 0.000 2.410 210 I HA 0.195 4.365 4.170 0.000 0.000 0.286 210 I C -0.448 175.745 176.117 0.126 0.000 1.009 210 I CA -0.723 60.600 61.300 0.038 0.000 1.111 210 I CB 1.213 39.199 38.000 -0.023 0.000 1.262 210 I HN 0.509 nan 8.210 nan 0.000 0.443 211 N N 4.805 123.586 118.700 0.134 0.000 2.735 211 N HA -0.276 4.464 4.740 0.000 0.000 0.248 211 N C 0.501 176.158 175.510 0.246 0.000 1.083 211 N CA 1.297 54.465 53.050 0.197 0.000 0.703 211 N CB -1.325 37.275 38.487 0.187 0.000 1.005 211 N HN 0.934 nan 8.380 nan 0.000 0.550 212 N N -3.772 115.011 118.700 0.138 0.000 2.967 212 N HA -0.279 4.461 4.740 0.000 0.000 0.218 212 N C -1.024 174.471 175.510 -0.024 0.000 0.870 212 N CA 0.944 54.013 53.050 0.032 0.000 1.030 212 N CB -0.731 37.735 38.487 -0.036 0.000 1.027 212 N HN 0.380 nan 8.380 nan 0.000 0.603 213 Y N 1.523 121.818 120.300 -0.008 0.000 2.436 213 Y HA 0.282 4.832 4.550 0.000 0.000 0.336 213 Y C -1.981 173.911 175.900 -0.014 0.000 1.049 213 Y CA -1.495 56.598 58.100 -0.011 0.000 1.294 213 Y CB 0.432 38.882 38.460 -0.017 0.000 1.179 213 Y HN 0.005 nan 8.280 nan 0.000 0.520 214 P HA 0.160 nan 4.420 nan 0.000 0.271 214 P C -1.062 176.287 177.300 0.082 0.000 1.216 214 P CA 0.024 63.160 63.100 0.059 0.000 0.771 214 P CB 0.932 32.648 31.700 0.027 0.000 0.864 215 V N 3.495 123.452 119.914 0.072 0.000 2.888 215 V HA 0.343 4.463 4.120 0.000 0.000 0.309 215 V C -0.270 175.887 176.094 0.106 0.000 1.114 215 V CA -0.826 61.525 62.300 0.085 0.000 0.940 215 V CB 2.476 34.348 31.823 0.081 0.000 1.021 215 V HN 0.356 nan 8.190 nan 0.000 0.426 216 K N 2.720 123.199 120.400 0.130 0.000 2.281 216 K HA 0.769 5.089 4.320 0.000 0.000 0.272 216 K C -0.324 176.483 176.600 0.345 0.000 1.048 216 K CA -0.210 56.199 56.287 0.203 0.000 0.898 216 K CB 1.823 34.386 32.500 0.106 0.000 1.128 216 K HN 0.844 nan 8.250 nan 0.000 0.460 217 A N 3.426 126.454 122.820 0.346 0.000 2.292 217 A HA 0.426 4.747 4.320 0.000 0.000 0.319 217 A C -1.005 176.690 177.584 0.186 0.000 1.206 217 A CA -0.641 51.567 52.037 0.284 0.000 0.835 217 A CB 0.326 19.434 19.000 0.181 0.000 1.164 217 A HN 0.691 nan 8.150 nan 0.000 0.505 218 F N 3.518 123.339 119.950 -0.213 0.000 2.427 218 F HA 0.489 5.016 4.527 0.000 0.000 0.352 218 F C -0.229 175.406 175.800 -0.275 0.000 1.100 218 F CA -0.557 57.055 58.000 -0.645 0.000 1.191 218 F CB 1.112 39.785 39.000 -0.545 0.000 1.128 218 F HN 0.258 nan 8.300 nan 0.000 0.533 219 V N 6.225 125.711 119.914 -0.714 0.000 2.333 219 V HA 0.208 4.328 4.120 0.000 0.000 0.274 219 V C -0.640 174.942 176.094 -0.853 0.000 1.028 219 V CA -0.569 61.407 62.300 -0.539 0.000 0.851 219 V CB 0.931 32.632 31.823 -0.202 0.000 1.000 219 V HN 0.627 nan 8.190 nan 0.000 0.456 220 D N 3.509 123.505 120.400 -0.673 0.000 2.461 220 D HA 0.215 4.855 4.640 0.000 0.000 0.240 220 D C 1.263 177.411 176.300 -0.253 0.000 1.094 220 D CA -0.157 53.518 54.000 -0.541 0.000 0.868 220 D CB 2.026 42.565 40.800 -0.436 0.000 1.062 220 D HN 0.618 nan 8.370 nan 0.000 0.530 221 T N -0.233 114.201 114.554 -0.200 0.000 3.035 221 T HA 0.044 4.394 4.350 0.000 0.000 0.268 221 T C 1.639 176.288 174.700 -0.084 0.000 1.109 221 T CA 0.587 62.616 62.100 -0.118 0.000 1.119 221 T CB 0.127 68.939 68.868 -0.093 0.000 0.900 221 T HN 0.295 nan 8.240 nan 0.000 0.503 222 G N 0.625 109.376 108.800 -0.081 0.000 2.985 222 G HA2 0.521 4.481 3.960 0.000 0.000 0.209 222 G HA3 0.521 4.481 3.960 0.000 0.000 0.209 222 G C 0.397 175.279 174.900 -0.030 0.000 1.165 222 G CA 0.003 45.077 45.100 -0.044 0.000 0.776 222 G HN 0.805 nan 8.290 nan 0.000 0.541 223 A N -0.089 122.705 122.820 -0.043 0.000 2.292 223 A HA 0.595 4.915 4.320 0.000 0.000 0.319 223 A C 1.016 178.581 177.584 -0.033 0.000 1.206 223 A CA -0.464 51.558 52.037 -0.024 0.000 0.835 223 A CB 1.432 20.423 19.000 -0.015 0.000 1.164 223 A HN 0.105 nan 8.150 nan 0.000 0.505 224 Q N 1.421 121.207 119.800 -0.023 0.000 2.079 224 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 224 Q C 0.324 176.302 176.000 -0.036 0.000 0.974 224 Q CA 2.341 58.127 55.803 -0.029 0.000 0.840 224 Q CB 0.098 28.823 28.738 -0.022 0.000 0.898 224 Q HN 0.768 nan 8.270 nan 0.000 0.430 225 T N -0.547 113.989 114.554 -0.031 0.000 2.900 225 T HA 0.413 4.763 4.350 0.000 0.000 0.295 225 T C -0.675 174.003 174.700 -0.037 0.000 1.044 225 T CA -0.742 61.334 62.100 -0.040 0.000 0.995 225 T CB 1.748 70.596 68.868 -0.033 0.000 1.072 225 T HN -0.110 nan 8.240 nan 0.000 0.473 226 T N 2.449 116.958 114.554 -0.075 0.000 2.919 226 T HA 0.496 4.846 4.350 0.000 0.000 0.302 226 T C -0.019 174.689 174.700 0.013 0.000 1.031 226 T CA 0.008 62.058 62.100 -0.083 0.000 1.127 226 T CB -0.104 68.604 68.868 -0.267 0.000 0.952 226 T HN 0.371 nan 8.240 nan 0.000 0.540 227 I N 2.556 123.202 120.570 0.128 0.000 2.769 227 I HA 0.512 4.682 4.170 0.000 0.000 0.298 227 I C -0.442 175.863 176.117 0.313 0.000 1.128 227 I CA -0.853 60.570 61.300 0.205 0.000 1.031 227 I CB 2.281 40.355 38.000 0.122 0.000 1.235 227 I HN 0.437 nan 8.210 nan 0.000 0.423 228 M N 4.180 123.928 119.600 0.247 0.000 2.464 228 M HA 0.460 4.940 4.480 0.000 0.000 0.308 228 M C -0.473 175.843 176.300 0.027 0.000 1.127 228 M CA -0.466 54.885 55.300 0.085 0.000 0.913 228 M CB 2.150 34.638 32.600 -0.187 0.000 1.689 228 M HN 0.709 nan 8.290 nan 0.000 0.445 229 S N 2.427 118.129 115.700 0.003 0.000 2.580 229 S HA 0.180 4.650 4.470 0.000 0.000 0.274 229 S C 0.707 175.289 174.600 -0.030 0.000 1.329 229 S CA -0.207 57.993 58.200 -0.001 0.000 1.036 229 S CB 1.123 64.324 63.200 0.001 0.000 0.919 229 S HN 0.823 nan 8.310 nan 0.000 0.515 230 T N 2.509 117.053 114.554 -0.015 0.000 2.699 230 T HA -0.200 4.150 4.350 0.000 0.000 0.268 230 T C 2.012 176.684 174.700 -0.046 0.000 1.036 230 T CA 2.054 64.139 62.100 -0.025 0.000 1.147 230 T CB -0.437 68.426 68.868 -0.007 0.000 0.862 230 T HN 0.868 nan 8.240 nan 0.000 0.446 231 R N 0.632 121.107 120.500 -0.040 0.000 2.148 231 R HA 0.058 4.398 4.340 0.000 0.000 0.227 231 R C 2.313 178.563 176.300 -0.084 0.000 1.103 231 R CA 1.016 57.085 56.100 -0.051 0.000 0.983 231 R CB -0.656 29.624 30.300 -0.034 0.000 0.874 231 R HN 0.295 nan 8.270 nan 0.000 0.451 232 L N 1.129 122.297 121.223 -0.091 0.000 2.109 232 L HA 0.132 4.472 4.340 0.000 0.000 0.207 232 L C 2.456 179.211 176.870 -0.191 0.000 1.086 232 L CA 1.727 56.485 54.840 -0.137 0.000 0.760 232 L CB -0.450 41.540 42.059 -0.115 0.000 0.910 232 L HN 0.288 nan 8.230 nan 0.000 0.437 233 A N -0.714 122.009 122.820 -0.160 0.000 1.933 233 A HA -0.240 4.080 4.320 0.000 0.000 0.218 233 A C 2.324 179.817 177.584 -0.151 0.000 1.175 233 A CA 1.894 53.832 52.037 -0.165 0.000 0.628 233 A CB -0.480 18.448 19.000 -0.120 0.000 0.814 233 A HN 0.400 nan 8.150 nan 0.000 0.444 234 K N 0.121 120.445 120.400 -0.128 0.000 1.984 234 K HA -0.101 4.219 4.320 0.000 0.000 0.209 234 K C 2.104 178.605 176.600 -0.165 0.000 1.046 234 K CA 1.922 58.142 56.287 -0.112 0.000 0.934 234 K CB -0.281 32.171 32.500 -0.079 0.000 0.717 234 K HN 0.399 nan 8.250 nan 0.000 0.438 235 K N -0.279 119.991 120.400 -0.216 0.000 2.113 235 K HA -0.143 4.177 4.320 0.000 0.000 0.208 235 K C 1.467 177.655 176.600 -0.687 0.000 1.047 235 K CA 1.978 58.055 56.287 -0.350 0.000 0.928 235 K CB -0.202 32.100 32.500 -0.331 0.000 0.716 235 K HN 0.466 nan 8.250 nan 0.000 0.446 236 T N -3.779 110.412 114.554 -0.606 0.000 3.100 236 T HA 0.185 4.535 4.350 0.000 0.000 0.253 236 T C 1.318 175.870 174.700 -0.246 0.000 1.118 236 T CA 0.555 62.301 62.100 -0.589 0.000 1.058 236 T CB 0.338 68.981 68.868 -0.374 0.000 0.953 236 T HN 0.405 nan 8.240 nan 0.000 0.515 237 G N 1.321 110.009 108.800 -0.187 0.000 2.176 237 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 237 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 237 G C 0.692 175.550 174.900 -0.070 0.000 0.979 237 G CA 0.274 45.322 45.100 -0.087 0.000 0.641 237 G HN 0.545 nan 8.290 nan 0.000 0.530 238 L N 1.074 122.236 121.223 -0.101 0.000 2.551 238 L HA 0.009 4.349 4.340 0.000 0.000 0.228 238 L C 2.745 179.575 176.870 -0.066 0.000 1.153 238 L CA 1.126 55.916 54.840 -0.084 0.000 0.851 238 L CB -0.331 41.648 42.059 -0.133 0.000 0.959 238 L HN 0.317 nan 8.230 nan 0.000 0.451 239 S N 0.732 116.392 115.700 -0.066 0.000 2.374 239 S HA -0.233 4.237 4.470 0.000 0.000 0.227 239 S C 1.936 176.522 174.600 -0.023 0.000 1.037 239 S CA 1.775 59.948 58.200 -0.044 0.000 1.024 239 S CB -0.288 62.886 63.200 -0.043 0.000 0.861 239 S HN 0.582 nan 8.310 nan 0.000 0.456 240 R N 1.129 121.618 120.500 -0.019 0.000 2.237 240 R HA 0.098 4.438 4.340 0.000 0.000 0.219 240 R C 1.460 177.763 176.300 0.005 0.000 1.080 240 R CA 1.173 57.270 56.100 -0.004 0.000 0.995 240 R CB -0.404 29.895 30.300 -0.001 0.000 0.875 240 R HN 0.382 nan 8.270 nan 0.000 0.462 241 M N 0.970 120.571 119.600 0.000 0.000 2.419 241 M HA 0.283 4.764 4.480 0.000 0.000 0.252 241 M C -0.146 176.158 176.300 0.006 0.000 1.143 241 M CA -0.105 55.203 55.300 0.013 0.000 0.985 241 M CB 0.591 33.201 32.600 0.017 0.000 1.489 241 M HN 0.020 nan 8.290 nan 0.000 0.484 242 I N 2.043 122.613 120.570 -0.000 0.000 2.436 242 I HA -0.013 4.157 4.170 0.000 0.000 0.289 242 I C 0.369 176.502 176.117 0.025 0.000 1.083 242 I CA 0.010 61.309 61.300 -0.002 0.000 1.372 242 I CB 0.273 38.279 38.000 0.011 0.000 1.408 242 I HN 0.033 nan 8.210 nan 0.000 0.516 243 D N 7.898 128.301 120.400 0.005 0.000 2.422 243 D HA 0.053 4.693 4.640 0.000 0.000 0.227 243 D C 0.472 176.851 176.300 0.131 0.000 1.190 243 D CA -0.163 53.880 54.000 0.072 0.000 0.905 243 D CB 0.717 41.584 40.800 0.112 0.000 1.034 243 D HN 0.409 nan 8.370 nan 0.000 0.507 244 K N 2.732 123.236 120.400 0.172 0.000 2.630 244 K HA -0.003 4.317 4.320 0.000 0.000 0.204 244 K C 0.829 177.678 176.600 0.415 0.000 1.024 244 K CA -0.171 56.300 56.287 0.306 0.000 1.157 244 K CB 0.159 32.733 32.500 0.123 0.000 0.899 244 K HN 0.170 nan 8.250 nan 0.000 0.501 245 R N 1.517 122.194 120.500 0.295 0.000 2.459 245 R HA 0.036 4.376 4.340 0.000 0.000 0.301 245 R C -0.741 175.735 176.300 0.293 0.000 1.286 245 R CA -0.094 56.155 56.100 0.250 0.000 1.046 245 R CB -0.136 30.259 30.300 0.159 0.000 1.071 245 R HN -0.150 nan 8.270 nan 0.000 0.512 259 I N 2.102 122.901 120.570 0.382 0.000 4.471 259 I HA 0.555 4.725 4.170 0.000 0.000 0.326 259 I C 0.534 176.961 176.117 0.516 0.000 1.300 259 I CA 0.369 61.903 61.300 0.390 0.000 1.237 259 I CB 1.129 39.216 38.000 0.145 0.000 1.195 259 I HN 0.782 nan 8.210 nan 0.000 0.427 260 G N 1.122 110.138 108.800 0.361 0.000 2.321 260 G HA2 0.253 4.213 3.960 0.000 0.000 0.298 260 G HA3 0.253 4.213 3.960 0.000 0.000 0.298 260 G C -1.732 173.176 174.900 0.014 0.000 1.385 260 G CA -0.846 44.398 45.100 0.239 0.000 0.856 260 G HN 0.121 nan 8.290 nan 0.000 0.584 261 R N -0.400 120.060 120.500 -0.068 0.000 2.621 261 R HA 0.727 5.067 4.340 0.000 0.000 0.292 261 R C -0.938 175.174 176.300 -0.313 0.000 0.969 261 R CA -0.914 55.076 56.100 -0.183 0.000 0.887 261 R CB 1.398 31.551 30.300 -0.246 0.000 1.180 261 R HN 0.428 nan 8.270 nan 0.000 0.450 262 I N 5.157 125.616 120.570 -0.186 0.000 2.330 262 I HA 0.181 4.351 4.170 0.000 0.000 0.286 262 I C 0.919 176.985 176.117 -0.085 0.000 1.025 262 I CA -0.727 60.505 61.300 -0.113 0.000 1.197 262 I CB 1.339 39.360 38.000 0.035 0.000 1.358 262 I HN 0.707 nan 8.210 nan 0.000 0.467 263 H N 4.422 123.555 119.070 0.104 0.000 2.261 263 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 263 H C 0.370 175.753 175.328 0.092 0.000 1.067 263 H CA 1.257 57.353 56.048 0.080 0.000 1.297 263 H CB 0.354 30.147 29.762 0.051 0.000 1.377 263 H HN 0.511 nan 8.280 nan 0.000 0.492 264 Q N 0.464 120.398 119.800 0.223 0.000 2.656 264 Q HA 0.456 4.796 4.340 0.000 0.000 0.389 264 Q C -0.340 175.767 176.000 0.178 0.000 0.883 264 Q CA -0.358 55.550 55.803 0.175 0.000 1.056 264 Q CB 1.171 29.990 28.738 0.136 0.000 1.391 264 Q HN 0.236 nan 8.270 nan 0.000 0.399 265 A N 1.241 124.196 122.820 0.226 0.000 2.406 265 A HA 0.230 4.550 4.320 0.000 0.000 0.243 265 A C 0.338 178.057 177.584 0.226 0.000 1.082 265 A CA -0.007 52.158 52.037 0.213 0.000 0.786 265 A CB 0.422 19.558 19.000 0.226 0.000 1.029 265 A HN 0.224 nan 8.150 nan 0.000 0.495 266 Q N 1.214 121.132 119.800 0.195 0.000 2.421 266 Q HA 0.353 4.694 4.340 0.000 0.000 0.242 266 Q C -0.739 175.362 176.000 0.169 0.000 1.024 266 Q CA -0.144 55.789 55.803 0.218 0.000 0.891 266 Q CB 0.941 29.854 28.738 0.292 0.000 1.222 266 Q HN 0.424 nan 8.270 nan 0.000 0.483 267 V N 2.767 122.756 119.914 0.126 0.000 2.509 267 V HA 0.285 4.405 4.120 0.000 0.000 0.284 267 V C 0.419 176.425 176.094 -0.146 0.000 1.047 267 V CA -0.580 61.746 62.300 0.044 0.000 0.952 267 V CB 1.494 33.401 31.823 0.140 0.000 0.988 267 V HN 0.495 nan 8.190 nan 0.000 0.469 268 K N 5.198 125.426 120.400 -0.286 0.000 2.240 268 K HA 0.622 4.943 4.320 0.000 0.000 0.271 268 K C -1.256 175.205 176.600 -0.231 0.000 1.018 268 K CA -0.495 55.508 56.287 -0.473 0.000 0.874 268 K CB 0.861 32.902 32.500 -0.766 0.000 1.098 268 K HN 0.659 nan 8.250 nan 0.000 0.458 269 I N 5.594 126.056 120.570 -0.181 0.000 2.448 269 I HA 0.135 4.305 4.170 0.000 0.000 0.281 269 I C 0.017 176.079 176.117 -0.092 0.000 1.027 269 I CA -0.508 60.726 61.300 -0.109 0.000 1.111 269 I CB 1.468 39.411 38.000 -0.094 0.000 1.236 269 I HN 0.880 nan 8.210 nan 0.000 0.452 270 E N 2.591 122.747 120.200 -0.074 0.000 3.056 270 E HA -0.293 4.057 4.350 0.000 0.000 0.385 270 E C 0.957 177.535 176.600 -0.036 0.000 1.474 270 E CA 2.129 58.499 56.400 -0.049 0.000 1.245 270 E CB -1.019 28.654 29.700 -0.044 0.000 1.631 270 E HN 0.756 nan 8.360 nan 0.000 0.513 271 T N -0.389 114.158 114.554 -0.011 0.000 3.248 271 T HA 0.408 4.759 4.350 0.000 0.000 0.271 271 T C 0.336 175.079 174.700 0.073 0.000 1.005 271 T CA 0.235 62.355 62.100 0.033 0.000 0.902 271 T CB 0.418 69.306 68.868 0.033 0.000 1.102 271 T HN 0.285 nan 8.240 nan 0.000 0.548 272 Q N 0.512 120.333 119.800 0.036 0.000 2.331 272 Q HA 0.429 4.769 4.340 0.000 0.000 0.272 272 Q C -1.850 174.183 176.000 0.056 0.000 1.062 272 Q CA -0.905 54.952 55.803 0.090 0.000 0.806 272 Q CB 1.778 30.532 28.738 0.027 0.000 1.312 272 Q HN 0.437 nan 8.270 nan 0.000 0.431 273 Y N 3.687 123.977 120.300 -0.017 0.000 2.350 273 Y HA 0.380 4.930 4.550 -0.000 0.000 0.340 273 Y C 0.255 176.139 175.900 -0.027 0.000 1.006 273 Y CA -0.652 57.443 58.100 -0.008 0.000 1.166 273 Y CB 0.744 39.211 38.460 0.012 0.000 1.168 273 Y HN 0.448 nan 8.280 nan 0.000 0.502 274 I N 3.200 123.789 120.570 0.031 0.000 2.465 274 I HA 0.591 4.761 4.170 0.000 0.000 0.291 274 I C -2.788 173.358 176.117 0.049 0.000 1.014 274 I CA -2.943 58.326 61.300 -0.052 0.000 1.093 274 I CB 2.573 40.333 38.000 -0.400 0.000 1.267 274 I HN 0.290 nan 8.210 nan 0.000 0.431 275 P HA 0.105 nan 4.420 nan 0.000 0.268 275 P C -0.686 176.734 177.300 0.200 0.000 1.282 275 P CA 0.125 63.330 63.100 0.175 0.000 0.880 275 P CB 0.218 32.014 31.700 0.161 0.000 0.971 276 C N 3.099 122.487 119.300 0.147 0.000 2.411 276 C HA 0.460 4.920 4.460 0.000 0.000 0.330 276 C C 0.661 175.599 174.990 -0.088 0.000 1.224 276 C CA -0.059 58.947 59.018 -0.020 0.000 1.770 276 C CB 1.432 29.056 27.740 -0.195 0.000 2.297 276 C HN 0.465 nan 8.230 nan 0.000 0.507 277 S N 1.860 117.430 115.700 -0.217 0.000 2.462 277 S HA 0.765 5.235 4.470 0.000 0.000 0.294 277 S C -0.931 173.483 174.600 -0.309 0.000 1.144 277 S CA -0.259 57.884 58.200 -0.095 0.000 1.088 277 S CB 0.403 63.600 63.200 -0.005 0.000 1.009 277 S HN 0.506 nan 8.310 nan 0.000 0.484 278 F N 0.629 120.571 119.950 -0.014 0.000 2.546 278 F HA 0.470 4.997 4.527 -0.000 0.000 0.320 278 F C 0.618 176.386 175.800 -0.054 0.000 1.076 278 F CA -0.794 57.193 58.000 -0.022 0.000 0.928 278 F CB 1.787 40.778 39.000 -0.015 0.000 1.189 278 F HN 0.257 nan 8.300 nan 0.000 0.465 279 T N 2.484 117.127 114.554 0.149 0.000 2.758 279 T HA 0.477 4.827 4.350 0.000 0.000 0.285 279 T C -0.535 174.216 174.700 0.084 0.000 0.981 279 T CA -0.543 61.589 62.100 0.053 0.000 0.965 279 T CB 1.086 69.957 68.868 0.006 0.000 0.927 279 T HN 0.271 nan 8.240 nan 0.000 0.448 280 V N 6.108 126.056 119.914 0.056 0.000 2.432 280 V HA 0.439 4.559 4.120 0.000 0.000 0.271 280 V C 0.010 176.139 176.094 0.060 0.000 1.046 280 V CA -0.372 61.960 62.300 0.052 0.000 0.945 280 V CB 0.314 32.156 31.823 0.032 0.000 0.992 280 V HN 0.688 nan 8.190 nan 0.000 0.471 281 L N 3.401 124.657 121.223 0.054 0.000 2.371 281 L HA 0.566 4.906 4.340 0.000 0.000 0.262 281 L C -0.872 176.021 176.870 0.039 0.000 1.006 281 L CA -0.931 53.941 54.840 0.054 0.000 0.818 281 L CB 2.451 44.541 42.059 0.052 0.000 1.354 281 L HN 0.464 nan 8.230 nan 0.000 0.415 282 D N 1.104 121.526 120.400 0.036 0.000 2.374 282 D HA 0.402 5.042 4.640 0.000 0.000 0.240 282 D C -0.161 176.152 176.300 0.021 0.000 1.229 282 D CA 0.626 54.639 54.000 0.023 0.000 0.895 282 D CB 1.050 41.862 40.800 0.020 0.000 1.046 282 D HN 0.392 nan 8.370 nan 0.000 0.498 283 T N 0.415 114.980 114.554 0.018 0.000 2.792 283 T HA 0.143 4.493 4.350 0.000 0.000 0.303 283 T C -0.166 174.542 174.700 0.012 0.000 1.310 283 T CA -0.739 61.371 62.100 0.017 0.000 1.007 283 T CB 1.374 70.258 68.868 0.026 0.000 1.335 283 T HN 0.075 nan 8.240 nan 0.000 0.504 284 D N 0.893 121.298 120.400 0.007 0.000 2.323 284 D HA 0.145 4.785 4.640 0.000 0.000 0.209 284 D C 0.651 176.960 176.300 0.015 0.000 0.973 284 D CA 0.635 54.638 54.000 0.004 0.000 0.874 284 D CB 0.200 40.996 40.800 -0.006 0.000 0.930 284 D HN 0.503 nan 8.370 nan 0.000 0.521 285 I N 2.458 123.042 120.570 0.023 0.000 2.363 285 I HA -0.017 4.153 4.170 0.000 0.000 0.292 285 I C 1.167 177.325 176.117 0.069 0.000 1.075 285 I CA -0.355 60.975 61.300 0.051 0.000 1.333 285 I CB 1.030 39.058 38.000 0.048 0.000 1.415 285 I HN -0.282 nan 8.210 nan 0.000 0.502 286 D N 5.130 125.576 120.400 0.078 0.000 2.097 286 D HA -0.048 4.592 4.640 0.000 0.000 0.195 286 D C 0.443 176.793 176.300 0.083 0.000 0.989 286 D CA 1.574 55.609 54.000 0.059 0.000 0.827 286 D CB 0.350 41.181 40.800 0.051 0.000 0.966 286 D HN 0.213 nan 8.370 nan 0.000 0.456 287 V N 0.911 120.911 119.914 0.143 0.000 2.733 287 V HA 0.334 4.454 4.120 0.000 0.000 0.306 287 V C -0.707 175.519 176.094 0.220 0.000 1.084 287 V CA -0.779 61.640 62.300 0.199 0.000 0.905 287 V CB 2.965 34.921 31.823 0.221 0.000 1.010 287 V HN -0.001 nan 8.190 nan 0.000 0.424 288 L N 5.820 127.171 121.223 0.214 0.000 2.342 288 L HA 0.626 4.966 4.340 0.000 0.000 0.276 288 L C -0.718 176.201 176.870 0.082 0.000 0.997 288 L CA -0.430 54.519 54.840 0.181 0.000 0.838 288 L CB 1.121 43.305 42.059 0.208 0.000 1.224 288 L HN 0.602 nan 8.230 nan 0.000 0.416 289 I N 5.277 125.854 120.570 0.012 0.000 2.406 289 I HA 0.202 4.372 4.170 0.000 0.000 0.293 289 I C 1.119 177.179 176.117 -0.095 0.000 1.101 289 I CA 0.128 61.400 61.300 -0.047 0.000 1.334 289 I CB 0.670 38.644 38.000 -0.042 0.000 1.421 289 I HN 0.675 nan 8.210 nan 0.000 0.513 290 G N 4.622 113.371 108.800 -0.084 0.000 2.535 290 G HA2 0.297 4.257 3.960 0.000 0.000 0.303 290 G HA3 0.297 4.257 3.960 0.000 0.000 0.303 290 G C 0.601 175.452 174.900 -0.081 0.000 1.237 290 G CA -0.622 44.428 45.100 -0.084 0.000 0.986 290 G HN 0.527 nan 8.290 nan 0.000 0.494 291 L N 0.420 121.599 121.223 -0.074 0.000 2.079 291 L HA -0.091 4.250 4.340 0.000 0.000 0.210 291 L C 2.662 179.495 176.870 -0.062 0.000 1.081 291 L CA 2.675 57.477 54.840 -0.063 0.000 0.752 291 L CB -0.735 41.291 42.059 -0.055 0.000 0.896 291 L HN 0.765 nan 8.230 nan 0.000 0.433 292 D N -0.838 119.523 120.400 -0.066 0.000 2.103 292 D HA -0.297 4.343 4.640 0.000 0.000 0.190 292 D C 1.824 178.071 176.300 -0.088 0.000 0.997 292 D CA 1.893 55.849 54.000 -0.073 0.000 0.833 292 D CB -0.540 40.217 40.800 -0.073 0.000 0.961 292 D HN 0.285 nan 8.370 nan 0.000 0.447 293 M N 0.055 119.601 119.600 -0.091 0.000 2.319 293 M HA 0.109 4.589 4.480 0.000 0.000 0.265 293 M C 2.623 178.913 176.300 -0.018 0.000 1.068 293 M CA 0.434 55.691 55.300 -0.072 0.000 1.118 293 M CB -0.871 31.675 32.600 -0.090 0.000 1.395 293 M HN 0.094 nan 8.290 nan 0.000 0.435 294 L N -0.218 120.986 121.223 -0.031 0.000 2.046 294 L HA -0.232 4.108 4.340 0.000 0.000 0.208 294 L C 2.538 179.400 176.870 -0.014 0.000 1.077 294 L CA 1.271 56.105 54.840 -0.010 0.000 0.747 294 L CB -0.513 41.527 42.059 -0.032 0.000 0.896 294 L HN 0.311 nan 8.230 nan 0.000 0.432 295 K N -0.341 120.033 120.400 -0.044 0.000 2.031 295 K HA -0.182 4.138 4.320 0.000 0.000 0.205 295 K C 2.189 178.738 176.600 -0.085 0.000 1.049 295 K CA 0.962 57.218 56.287 -0.052 0.000 0.939 295 K CB -0.203 32.264 32.500 -0.055 0.000 0.717 295 K HN 0.154 nan 8.250 nan 0.000 0.438 296 R N 0.851 121.262 120.500 -0.149 0.000 2.134 296 R HA -0.193 4.147 4.340 0.000 0.000 0.248 296 R C 1.111 177.203 176.300 -0.347 0.000 1.143 296 R CA 1.694 57.625 56.100 -0.281 0.000 0.957 296 R CB -0.184 29.862 30.300 -0.423 0.000 0.867 296 R HN 0.363 nan 8.270 nan 0.000 0.441 297 H N 0.760 119.811 119.070 -0.031 0.000 2.537 297 H HA 0.150 4.706 4.556 0.000 0.000 0.295 297 H C 0.064 175.380 175.328 -0.021 0.000 1.054 297 H CA 0.176 56.210 56.048 -0.023 0.000 1.156 297 H CB -0.131 29.616 29.762 -0.025 0.000 1.468 297 H HN 0.187 nan 8.280 nan 0.000 0.551 298 L N 0.658 121.901 121.223 0.033 0.000 3.965 298 L HA -0.260 4.080 4.340 0.000 0.000 0.499 298 L C 0.694 177.581 176.870 0.030 0.000 1.194 298 L CA 0.267 55.119 54.840 0.019 0.000 0.707 298 L CB -1.597 40.470 42.059 0.013 0.000 1.414 298 L HN 0.304 nan 8.230 nan 0.000 0.802 299 A N 0.119 122.958 122.820 0.031 0.000 2.246 299 A HA 0.690 5.011 4.320 0.000 0.000 0.291 299 A C 0.123 177.717 177.584 0.016 0.000 1.103 299 A CA -0.130 51.921 52.037 0.024 0.000 0.844 299 A CB 1.150 20.165 19.000 0.026 0.000 1.136 299 A HN 0.508 nan 8.150 nan 0.000 0.500 300 C N 0.341 119.651 119.300 0.018 0.000 2.432 300 C HA 0.460 4.920 4.460 0.000 0.000 0.334 300 C C -0.164 174.861 174.990 0.057 0.000 1.155 300 C CA -0.555 58.479 59.018 0.026 0.000 1.335 300 C CB 0.529 28.279 27.740 0.017 0.000 1.964 300 C HN 0.561 nan 8.230 nan 0.000 0.444 301 V N 3.754 123.718 119.914 0.084 0.000 2.276 301 V HA 0.115 4.235 4.120 0.000 0.000 0.249 301 V C 0.382 176.578 176.094 0.171 0.000 1.160 301 V CA 0.419 62.828 62.300 0.181 0.000 1.042 301 V CB 0.087 31.975 31.823 0.108 0.000 1.224 301 V HN 0.813 nan 8.190 nan 0.000 0.496 302 D N 4.353 124.871 120.400 0.197 0.000 2.422 302 D HA 0.175 4.815 4.640 0.000 0.000 0.227 302 D C 0.884 177.323 176.300 0.232 0.000 1.190 302 D CA -0.088 54.003 54.000 0.151 0.000 0.905 302 D CB 1.285 42.135 40.800 0.082 0.000 1.034 302 D HN 0.411 nan 8.370 nan 0.000 0.507 303 L N 3.496 124.806 121.223 0.145 0.000 2.395 303 L HA -0.013 4.327 4.340 0.000 0.000 0.218 303 L C 2.447 179.371 176.870 0.090 0.000 1.130 303 L CA 0.472 55.376 54.840 0.107 0.000 0.826 303 L CB -0.035 42.033 42.059 0.015 0.000 0.941 303 L HN 0.311 nan 8.230 nan 0.000 0.451 304 K N 0.285 120.728 120.400 0.073 0.000 2.031 304 K HA -0.131 4.189 4.320 0.000 0.000 0.205 304 K C 1.501 178.138 176.600 0.062 0.000 1.049 304 K CA 1.116 57.434 56.287 0.053 0.000 0.939 304 K CB 0.247 32.770 32.500 0.037 0.000 0.717 304 K HN 0.108 nan 8.250 nan 0.000 0.438 305 E N 1.083 121.325 120.200 0.070 0.000 2.489 305 E HA -0.072 4.278 4.350 0.000 0.000 0.193 305 E C -0.258 176.396 176.600 0.089 0.000 1.057 305 E CA -0.028 56.407 56.400 0.057 0.000 0.866 305 E CB -0.314 29.404 29.700 0.030 0.000 0.916 305 E HN 0.374 nan 8.360 nan 0.000 0.500 306 N N 0.984 119.788 118.700 0.173 0.000 2.686 306 N HA -0.212 4.528 4.740 0.000 0.000 0.261 306 N C -1.160 174.486 175.510 0.228 0.000 1.001 306 N CA 0.548 53.803 53.050 0.342 0.000 0.764 306 N CB -0.770 37.860 38.487 0.239 0.000 0.898 306 N HN 0.066 nan 8.380 nan 0.000 0.544 307 V N 1.633 121.539 119.914 -0.013 0.000 3.048 307 V HA 0.596 4.716 4.120 0.000 0.000 0.303 307 V C -1.164 174.547 176.094 -0.639 0.000 1.214 307 V CA -1.028 60.970 62.300 -0.503 0.000 0.984 307 V CB 2.060 33.759 31.823 -0.207 0.000 1.054 307 V HN 0.254 nan 8.190 nan 0.000 0.430 308 L N 5.518 126.231 121.223 -0.849 0.000 2.309 308 L HA 0.710 5.050 4.340 0.000 0.000 0.282 308 L C -0.186 176.560 176.870 -0.207 0.000 1.036 308 L CA 0.064 54.654 54.840 -0.416 0.000 0.806 308 L CB 1.386 43.228 42.059 -0.363 0.000 1.220 308 L HN 0.780 nan 8.230 nan 0.000 0.429 309 R N 5.862 126.305 120.500 -0.095 0.000 2.388 309 R HA 0.622 4.962 4.340 0.000 0.000 0.314 309 R C -1.519 174.761 176.300 -0.033 0.000 0.959 309 R CA -0.406 55.657 56.100 -0.062 0.000 0.851 309 R CB 0.919 31.197 30.300 -0.037 0.000 1.168 309 R HN 0.829 nan 8.270 nan 0.000 0.472 310 I N 3.562 124.109 120.570 -0.038 0.000 2.647 310 I HA 0.593 4.763 4.170 0.000 0.000 0.295 310 I C 0.049 176.150 176.117 -0.026 0.000 1.078 310 I CA -0.015 61.274 61.300 -0.018 0.000 1.048 310 I CB 1.870 39.851 38.000 -0.033 0.000 1.239 310 I HN 0.964 nan 8.210 nan 0.000 0.421 311 A N 5.644 128.471 122.820 0.012 0.000 5.585 311 A HA -0.296 4.024 4.320 0.000 0.000 0.295 311 A C 0.530 178.116 177.584 0.004 0.000 1.985 311 A CA 1.426 53.468 52.037 0.010 0.000 0.716 311 A CB -1.235 17.720 19.000 -0.075 0.000 1.237 311 A HN 0.821 nan 8.150 nan 0.000 0.371 312 E N -0.640 119.557 120.200 -0.004 0.000 2.465 312 E HA 0.393 4.743 4.350 0.000 0.000 0.195 312 E C 0.387 176.979 176.600 -0.013 0.000 1.028 312 E CA 0.665 57.063 56.400 -0.002 0.000 0.899 312 E CB 0.301 30.004 29.700 0.006 0.000 1.032 312 E HN 1.252 nan 8.360 nan 0.000 0.468 313 V N -2.251 117.647 119.914 -0.027 0.000 3.177 313 V HA 0.600 4.720 4.120 0.000 0.000 0.319 313 V C -0.348 175.716 176.094 -0.049 0.000 1.125 313 V CA -1.042 61.236 62.300 -0.037 0.000 1.029 313 V CB 2.237 34.033 31.823 -0.046 0.000 1.119 313 V HN 0.017 nan 8.190 nan 0.000 0.452 314 E N 0.515 120.680 120.200 -0.059 0.000 2.432 314 E HA 0.438 4.788 4.350 0.000 0.000 0.272 314 E C -1.284 175.254 176.600 -0.103 0.000 0.937 314 E CA -0.289 56.062 56.400 -0.082 0.000 0.812 314 E CB 1.747 31.408 29.700 -0.065 0.000 1.377 314 E HN 1.001 nan 8.360 nan 0.000 0.399 315 T N 1.846 116.313 114.554 -0.145 0.000 2.918 315 T HA 0.501 4.852 4.350 0.000 0.000 0.286 315 T C -0.142 174.397 174.700 -0.270 0.000 1.026 315 T CA -0.333 61.673 62.100 -0.157 0.000 1.031 315 T CB 1.427 70.222 68.868 -0.122 0.000 1.046 315 T HN 0.353 nan 8.240 nan 0.000 0.479 316 S N 1.916 117.489 115.700 -0.211 0.000 2.645 316 S HA 0.527 4.997 4.470 0.000 0.000 0.266 316 S C -0.560 173.883 174.600 -0.260 0.000 1.258 316 S CA -0.515 57.534 58.200 -0.252 0.000 0.990 316 S CB 0.246 63.394 63.200 -0.087 0.000 0.967 316 S HN 0.591 nan 8.310 nan 0.000 0.556 317 F N 1.120 121.095 119.950 0.041 0.000 2.410 317 F HA 0.352 4.880 4.527 0.001 0.000 0.349 317 F C 0.482 176.327 175.800 0.075 0.000 1.117 317 F CA -0.900 57.140 58.000 0.067 0.000 1.104 317 F CB 0.514 39.550 39.000 0.060 0.000 1.122 317 F HN 0.244 nan 8.300 nan 0.000 0.483 318 L N 3.005 124.413 121.223 0.309 0.000 2.529 318 L HA 0.017 4.357 4.340 0.000 0.000 0.287 318 L C 0.715 177.676 176.870 0.153 0.000 1.241 318 L CA -0.187 54.763 54.840 0.184 0.000 0.857 318 L CB 0.268 42.419 42.059 0.152 0.000 1.113 318 L HN 0.690 nan 8.230 nan 0.000 0.504 319 S N 0.662 116.416 115.700 0.090 0.000 2.603 319 S HA 0.131 4.601 4.470 0.000 0.000 0.268 319 S C 0.828 175.453 174.600 0.041 0.000 1.317 319 S CA -0.806 57.434 58.200 0.067 0.000 1.012 319 S CB 1.387 64.614 63.200 0.045 0.000 0.926 319 S HN 0.614 nan 8.310 nan 0.000 0.539 320 E N 1.926 122.148 120.200 0.036 0.000 2.164 320 E HA -0.228 4.122 4.350 0.000 0.000 0.206 320 E C 2.027 178.625 176.600 -0.005 0.000 1.032 320 E CA 2.004 58.415 56.400 0.019 0.000 0.832 320 E CB -1.117 28.593 29.700 0.017 0.000 0.742 320 E HN 0.772 nan 8.360 nan 0.000 0.460 321 A N 1.094 123.912 122.820 -0.003 0.000 1.854 321 A HA -0.151 4.169 4.320 0.000 0.000 0.214 321 A C 1.939 179.504 177.584 -0.031 0.000 1.192 321 A CA 1.313 53.341 52.037 -0.015 0.000 0.611 321 A CB -0.458 18.538 19.000 -0.007 0.000 0.832 321 A HN 0.245 nan 8.150 nan 0.000 0.442 322 E N -0.182 120.005 120.200 -0.021 0.000 2.510 322 E HA -0.011 4.339 4.350 0.000 0.000 0.202 322 E C -0.248 176.300 176.600 -0.086 0.000 1.072 322 E CA -0.057 56.323 56.400 -0.033 0.000 0.883 322 E CB -0.294 29.405 29.700 -0.002 0.000 0.818 322 E HN 0.607 nan 8.360 nan 0.000 0.548 323 I N 3.360 123.861 120.570 -0.114 0.000 2.496 323 I HA 0.077 4.247 4.170 0.000 0.000 0.285 323 I C -1.462 174.482 176.117 -0.289 0.000 1.080 323 I CA -1.874 59.266 61.300 -0.267 0.000 1.404 323 I CB 0.363 38.254 38.000 -0.181 0.000 1.403 323 I HN -0.073 nan 8.210 nan 0.000 0.539 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 62.938 63.100 -0.270 0.000 0.800 324 P CB 0.000 31.541 31.700 -0.264 0.000 0.726