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 3k0j_1_A DATA FIRST_RESID 206 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA KM 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 206 T HA 0.000 nan 4.350 nan 0.000 0.228 206 T C 0.000 174.769 174.700 0.114 0.000 1.109 206 T CA 0.000 62.173 62.100 0.122 0.000 1.349 206 T CB 0.000 68.975 68.868 0.179 0.000 0.612 207 R N 2.357 122.865 120.500 0.013 0.000 2.490 207 R HA 0.763 5.102 4.340 -0.001 0.000 0.278 207 R C -2.733 173.288 176.300 -0.464 0.000 1.069 207 R CA -1.275 54.748 56.100 -0.129 0.000 1.080 207 R CB -1.126 29.115 30.300 -0.099 0.000 1.030 207 R HN 0.680 nan 8.270 nan 0.000 0.491 208 P HA 0.197 nan 4.420 nan 0.000 0.270 208 P C -0.812 175.984 177.300 -0.840 0.000 1.223 208 P CA -0.334 61.817 63.100 -1.582 0.000 0.785 208 P CB 0.617 31.877 31.700 -0.734 0.000 0.923 209 N N -0.334 117.982 118.700 -0.639 0.000 2.710 209 N HA 0.128 4.868 4.740 -0.001 0.000 0.257 209 N C 0.326 175.885 175.510 0.081 0.000 1.327 209 N CA -0.363 52.636 53.050 -0.085 0.000 0.861 209 N CB 0.558 39.085 38.487 0.067 0.000 1.532 209 N HN 0.278 nan 8.380 nan 0.000 0.499 210 H N -0.316 118.805 119.070 0.085 0.000 2.491 210 H HA 0.112 4.667 4.556 -0.000 0.000 0.290 210 H C 0.067 175.535 175.328 0.233 0.000 1.050 210 H CA 1.172 57.322 56.048 0.169 0.000 1.309 210 H CB 0.149 29.987 29.762 0.126 0.000 1.392 210 H HN 0.270 nan 8.280 nan 0.000 0.554 211 T N 2.831 117.570 114.554 0.308 0.000 2.767 211 T HA 0.446 4.796 4.350 -0.001 0.000 0.284 211 T C 0.462 175.302 174.700 0.234 0.000 0.973 211 T CA -0.737 61.496 62.100 0.222 0.000 0.996 211 T CB 0.990 69.980 68.868 0.203 0.000 0.927 211 T HN 0.204 nan 8.240 nan 0.000 0.456 212 I N 0.832 121.459 120.570 0.095 0.000 2.498 212 I HA 0.620 4.790 4.170 -0.001 0.000 0.301 212 I C -0.854 175.245 176.117 -0.029 0.000 0.984 212 I CA -1.306 60.002 61.300 0.013 0.000 1.204 212 I CB 1.177 39.067 38.000 -0.183 0.000 1.362 212 I HN 0.592 nan 8.210 nan 0.000 0.471 213 Y N 6.213 126.409 120.300 -0.175 0.000 2.331 213 Y HA 0.704 5.253 4.550 -0.001 0.000 0.338 213 Y C -0.950 174.765 175.900 -0.307 0.000 0.976 213 Y CA -0.703 57.205 58.100 -0.320 0.000 1.137 213 Y CB 1.096 39.412 38.460 -0.241 0.000 1.172 213 Y HN 0.502 nan 8.280 nan 0.000 0.478 214 I N 7.034 127.054 120.570 -0.916 0.000 2.441 214 I HA 0.447 4.616 4.170 -0.001 0.000 0.295 214 I C -0.887 174.691 176.117 -0.899 0.000 0.994 214 I CA -0.683 60.182 61.300 -0.726 0.000 1.144 214 I CB 1.891 39.615 38.000 -0.460 0.000 1.314 214 I HN 0.800 nan 8.210 nan 0.000 0.445 215 N N 2.708 121.059 118.700 -0.581 0.000 2.972 215 N HA 0.432 5.172 4.740 -0.001 0.000 0.262 215 N C -0.140 175.278 175.510 -0.153 0.000 1.478 215 N CA -0.827 51.993 53.050 -0.384 0.000 0.841 215 N CB 1.196 39.472 38.487 -0.351 0.000 1.512 215 N HN 0.566 nan 8.380 nan 0.000 0.548 216 N N -1.501 117.156 118.700 -0.072 0.000 2.882 216 N HA -0.142 4.598 4.740 -0.001 0.000 0.249 216 N C -1.489 174.038 175.510 0.028 0.000 1.079 216 N CA 0.625 53.669 53.050 -0.010 0.000 0.800 216 N CB -1.367 37.118 38.487 -0.002 0.000 1.124 216 N HN 0.565 nan 8.380 nan 0.000 0.557 217 L N 0.602 121.838 121.223 0.021 0.000 2.452 217 L HA 0.182 4.521 4.340 -0.001 0.000 0.267 217 L C 1.250 178.173 176.870 0.089 0.000 1.188 217 L CA -0.343 54.566 54.840 0.114 0.000 0.821 217 L CB 0.329 42.448 42.059 0.100 0.000 1.102 217 L HN 0.325 nan 8.230 nan 0.000 0.470 218 N N 0.784 119.549 118.700 0.109 0.000 2.452 218 N HA -0.052 4.688 4.740 -0.001 0.000 0.266 218 N C 0.636 176.138 175.510 -0.013 0.000 1.209 218 N CA -0.092 52.970 53.050 0.021 0.000 0.929 218 N CB 0.591 39.057 38.487 -0.036 0.000 1.063 218 N HN 0.568 nan 8.380 nan 0.000 0.472 219 E N 2.302 122.494 120.200 -0.013 0.000 2.418 219 E HA -0.118 4.232 4.350 -0.001 0.000 0.197 219 E C 0.663 177.240 176.600 -0.038 0.000 1.026 219 E CA 0.695 57.086 56.400 -0.016 0.000 0.862 219 E CB 0.246 29.943 29.700 -0.005 0.000 0.799 219 E HN 0.596 nan 8.360 nan 0.000 0.518 220 K N 0.426 120.786 120.400 -0.065 0.000 2.404 220 K HA 0.079 4.399 4.320 -0.001 0.000 0.194 220 K C -0.001 176.526 176.600 -0.121 0.000 1.023 220 K CA -0.046 56.195 56.287 -0.077 0.000 1.094 220 K CB 0.537 32.995 32.500 -0.071 0.000 0.841 220 K HN -0.020 nan 8.250 nan 0.000 0.523 221 I N 2.308 122.780 120.570 -0.163 0.000 2.371 221 I HA 0.078 4.247 4.170 -0.001 0.000 0.290 221 I C 0.378 176.430 176.117 -0.109 0.000 1.028 221 I CA -0.478 60.683 61.300 -0.232 0.000 1.345 221 I CB 0.756 38.539 38.000 -0.362 0.000 1.407 221 I HN -0.034 nan 8.210 nan 0.000 0.501 222 K N 4.395 124.743 120.400 -0.087 0.000 2.414 222 K HA 0.077 4.397 4.320 -0.001 0.000 0.272 222 K C 1.450 178.050 176.600 0.000 0.000 0.993 222 K CA 0.244 56.512 56.287 -0.032 0.000 0.964 222 K CB 0.558 33.046 32.500 -0.021 0.000 0.925 222 K HN 0.662 nan 8.250 nan 0.000 0.487 223 K N 2.459 122.868 120.400 0.015 0.000 2.034 223 K HA -0.253 4.066 4.320 -0.001 0.000 0.214 223 K C 1.549 178.179 176.600 0.050 0.000 1.051 223 K CA 2.406 58.715 56.287 0.036 0.000 0.931 223 K CB -0.751 31.769 32.500 0.032 0.000 0.715 223 K HN 0.712 nan 8.250 nan 0.000 0.446 224 D N -0.317 120.107 120.400 0.040 0.000 2.224 224 D HA -0.092 4.547 4.640 -0.001 0.000 0.205 224 D C 1.796 178.138 176.300 0.071 0.000 0.965 224 D CA 0.812 54.841 54.000 0.050 0.000 0.852 224 D CB 0.240 41.061 40.800 0.035 0.000 0.947 224 D HN 0.486 nan 8.370 nan 0.000 0.494 225 E N 0.537 120.776 120.200 0.065 0.000 2.112 225 E HA -0.038 4.311 4.350 -0.001 0.000 0.190 225 E C 2.394 179.096 176.600 0.170 0.000 0.979 225 E CA -0.020 56.439 56.400 0.098 0.000 0.814 225 E CB -0.229 29.498 29.700 0.046 0.000 0.762 225 E HN 0.313 nan 8.360 nan 0.000 0.460 226 L N 1.186 122.497 121.223 0.147 0.000 1.970 226 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 226 L C 2.472 179.493 176.870 0.252 0.000 1.071 226 L CA 1.613 56.599 54.840 0.243 0.000 0.751 226 L CB -0.193 41.962 42.059 0.161 0.000 0.889 226 L HN 0.052 nan 8.230 nan 0.000 0.432 227 K N -0.380 120.118 120.400 0.164 0.000 2.001 227 K HA -0.253 4.067 4.320 -0.001 0.000 0.214 227 K C 2.133 178.846 176.600 0.188 0.000 1.050 227 K CA 1.806 58.181 56.287 0.147 0.000 0.934 227 K CB -0.211 32.345 32.500 0.094 0.000 0.718 227 K HN 0.259 nan 8.250 nan 0.000 0.443 228 K N 0.451 120.950 120.400 0.165 0.000 2.001 228 K HA -0.136 4.184 4.320 -0.001 0.000 0.214 228 K C 2.408 179.153 176.600 0.242 0.000 1.050 228 K CA 1.750 58.141 56.287 0.172 0.000 0.934 228 K CB -0.300 32.277 32.500 0.128 0.000 0.718 228 K HN 0.033 nan 8.250 nan 0.000 0.443 229 S N 1.445 117.312 115.700 0.278 0.000 2.382 229 S HA -0.067 4.403 4.470 -0.001 0.000 0.228 229 S C 1.970 176.823 174.600 0.420 0.000 1.027 229 S CA 0.922 59.325 58.200 0.339 0.000 0.991 229 S CB -0.175 63.279 63.200 0.423 0.000 0.823 229 S HN 0.209 nan 8.310 nan 0.000 0.469 230 L N 0.261 121.738 121.223 0.422 0.000 2.141 230 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 230 L C 2.385 179.444 176.870 0.316 0.000 1.094 230 L CA 1.426 56.458 54.840 0.320 0.000 0.763 230 L CB -0.516 41.678 42.059 0.225 0.000 0.908 230 L HN 0.408 nan 8.230 nan 0.000 0.437 231 H N -0.071 119.119 119.070 0.200 0.000 2.457 231 H HA -0.065 4.491 4.556 -0.000 0.000 0.294 231 H C 2.059 177.483 175.328 0.160 0.000 1.064 231 H CA 1.168 57.319 56.048 0.172 0.000 1.330 231 H CB 0.275 30.109 29.762 0.121 0.000 1.395 231 H HN 0.281 nan 8.280 nan 0.000 0.541 232 A N 0.309 123.220 122.820 0.151 0.000 1.855 232 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 232 A C 2.372 179.944 177.584 -0.021 0.000 1.191 232 A CA 1.546 53.623 52.037 0.067 0.000 0.613 232 A CB -0.741 18.325 19.000 0.110 0.000 0.829 232 A HN 0.426 nan 8.150 nan 0.000 0.442 233 I N -1.779 118.770 120.570 -0.034 0.000 2.202 233 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 233 I C 1.687 177.631 176.117 -0.289 0.000 1.091 233 I CA 1.324 62.479 61.300 -0.242 0.000 1.368 233 I CB -0.158 37.543 38.000 -0.498 0.000 1.058 233 I HN 0.328 nan 8.210 nan 0.000 0.410 234 F N -0.613 119.410 119.950 0.121 0.000 2.765 234 F HA 0.070 4.596 4.527 -0.001 0.000 0.302 234 F C 2.412 178.392 175.800 0.300 0.000 1.111 234 F CA 0.170 58.357 58.000 0.313 0.000 1.359 234 F CB -0.693 38.393 39.000 0.142 0.000 1.097 234 F HN -0.117 nan 8.300 nan 0.000 0.577 235 S N 0.647 116.377 115.700 0.050 0.000 2.351 235 S HA -0.245 4.224 4.470 -0.001 0.000 0.220 235 S C 2.074 176.660 174.600 -0.024 0.000 1.035 235 S CA 1.534 59.688 58.200 -0.076 0.000 1.031 235 S CB -0.284 62.746 63.200 -0.283 0.000 0.928 235 S HN 0.338 nan 8.310 nan 0.000 0.433 236 R N 0.455 120.804 120.500 -0.251 0.000 2.311 236 R HA -0.261 4.078 4.340 -0.001 0.000 0.255 236 R C 1.913 177.891 176.300 -0.537 0.000 1.101 236 R CA 2.384 58.171 56.100 -0.521 0.000 0.948 236 R CB -1.187 28.524 30.300 -0.981 0.000 0.943 236 R HN 0.445 nan 8.270 nan 0.000 0.448 237 F N -0.349 119.601 119.950 0.001 0.000 2.365 237 F HA 0.135 4.662 4.527 -0.001 0.000 0.300 237 F C 1.514 177.189 175.800 -0.209 0.000 1.090 237 F CA 0.887 58.821 58.000 -0.110 0.000 1.408 237 F CB -0.126 38.786 39.000 -0.146 0.000 1.060 237 F HN 0.291 nan 8.300 nan 0.000 0.534 238 G N -1.010 107.822 108.800 0.054 0.000 2.316 238 G HA2 0.131 4.091 3.960 -0.001 0.000 0.296 238 G HA3 0.131 4.091 3.960 -0.001 0.000 0.296 238 G C -1.879 173.165 174.900 0.240 0.000 1.399 238 G CA -1.024 44.094 45.100 0.030 0.000 0.833 238 G HN -0.157 nan 8.290 nan 0.000 0.565 239 Q N 0.143 120.067 119.800 0.208 0.000 2.286 239 Q HA 0.324 4.663 4.340 -0.001 0.000 0.267 239 Q C -0.114 176.103 176.000 0.362 0.000 1.028 239 Q CA 0.172 56.119 55.803 0.241 0.000 0.901 239 Q CB 0.521 29.356 28.738 0.162 0.000 1.183 239 Q HN 0.401 nan 8.270 nan 0.000 0.392 240 I N 4.586 125.358 120.570 0.337 0.000 2.440 240 I HA 0.031 4.201 4.170 -0.001 0.000 0.294 240 I C 1.048 177.264 176.117 0.166 0.000 0.995 240 I CA -0.241 61.209 61.300 0.248 0.000 1.306 240 I CB 1.216 39.322 38.000 0.177 0.000 1.407 240 I HN 0.617 nan 8.210 nan 0.000 0.501 241 L N 3.164 124.452 121.223 0.108 0.000 2.463 241 L HA 0.326 4.665 4.340 -0.001 0.000 0.219 241 L C -0.199 176.696 176.870 0.041 0.000 1.088 241 L CA 0.470 55.355 54.840 0.075 0.000 0.849 241 L CB 0.099 42.200 42.059 0.069 0.000 1.012 241 L HN 0.671 nan 8.230 nan 0.000 0.468 242 D N -1.582 118.832 120.400 0.022 0.000 2.983 242 D HA 0.349 4.989 4.640 -0.001 0.000 0.269 242 D C -1.539 174.760 176.300 -0.003 0.000 1.121 242 D CA -0.464 53.544 54.000 0.014 0.000 0.724 242 D CB 1.286 42.090 40.800 0.008 0.000 1.381 242 D HN -0.144 nan 8.370 nan 0.000 0.442 243 I N 2.066 122.648 120.570 0.019 0.000 2.447 243 I HA 0.401 4.570 4.170 -0.001 0.000 0.287 243 I C -0.769 175.381 176.117 0.055 0.000 1.023 243 I CA -0.707 60.608 61.300 0.026 0.000 1.083 243 I CB 1.528 39.556 38.000 0.047 0.000 1.245 243 I HN 0.199 nan 8.210 nan 0.000 0.434 244 L N 7.176 128.457 121.223 0.097 0.000 2.276 244 L HA 0.578 4.917 4.340 -0.001 0.000 0.286 244 L C -0.576 176.397 176.870 0.171 0.000 1.024 244 L CA -0.765 54.145 54.840 0.116 0.000 0.826 244 L CB 1.549 43.661 42.059 0.088 0.000 1.211 244 L HN 0.283 nan 8.230 nan 0.000 0.422 245 V N 1.756 121.738 119.914 0.113 0.000 2.581 245 V HA 0.621 4.741 4.120 -0.001 0.000 0.303 245 V C -0.071 176.079 176.094 0.094 0.000 1.041 245 V CA -0.506 61.857 62.300 0.106 0.000 0.907 245 V CB 1.867 33.736 31.823 0.077 0.000 0.994 245 V HN 0.750 nan 8.190 nan 0.000 0.442 246 S N 3.194 118.953 115.700 0.098 0.000 2.575 246 S HA 0.506 4.976 4.470 -0.001 0.000 0.278 246 S C 0.169 174.807 174.600 0.063 0.000 1.139 246 S CA -0.795 57.453 58.200 0.080 0.000 0.954 246 S CB 1.569 64.829 63.200 0.101 0.000 1.054 246 S HN 0.711 nan 8.310 nan 0.000 0.483 247 R N 1.889 122.415 120.500 0.045 0.000 2.393 247 R HA 0.155 4.494 4.340 -0.001 0.000 0.244 247 R C 0.359 176.678 176.300 0.031 0.000 0.920 247 R CA 0.002 56.122 56.100 0.033 0.000 1.076 247 R CB 0.214 30.526 30.300 0.021 0.000 1.119 247 R HN 0.732 nan 8.270 nan 0.000 0.524 248 S N 1.034 116.757 115.700 0.038 0.000 2.533 248 S HA -0.004 4.466 4.470 -0.001 0.000 0.282 248 S C 1.474 176.096 174.600 0.036 0.000 1.304 248 S CA -0.581 57.639 58.200 0.034 0.000 1.063 248 S CB 1.213 64.435 63.200 0.036 0.000 0.881 248 S HN 0.256 nan 8.310 nan 0.000 0.493 249 L N 2.603 123.843 121.223 0.028 0.000 2.077 249 L HA -0.317 4.022 4.340 -0.001 0.000 0.231 249 L C 2.213 179.105 176.870 0.037 0.000 1.100 249 L CA 2.192 57.049 54.840 0.028 0.000 0.819 249 L CB -0.765 41.307 42.059 0.022 0.000 0.913 249 L HN 0.739 nan 8.230 nan 0.000 0.446 250 K N -0.714 119.711 120.400 0.040 0.000 2.020 250 K HA -0.160 4.160 4.320 -0.001 0.000 0.212 250 K C 1.963 178.607 176.600 0.073 0.000 1.050 250 K CA 2.330 58.647 56.287 0.051 0.000 0.929 250 K CB -0.473 32.056 32.500 0.048 0.000 0.714 250 K HN 0.495 nan 8.250 nan 0.000 0.443 251 M N 1.682 121.331 119.600 0.083 0.000 2.549 251 M HA 0.037 4.517 4.480 -0.001 0.000 0.273 251 M C 0.082 176.436 176.300 0.089 0.000 1.213 251 M CA -0.234 55.135 55.300 0.115 0.000 0.976 251 M CB 0.433 33.127 32.600 0.157 0.000 1.457 251 M HN 0.037 nan 8.290 nan 0.000 0.485 252 R N -0.601 119.935 120.500 0.060 0.000 2.582 252 R HA 0.449 4.789 4.340 -0.001 0.000 0.271 252 R C 0.732 177.048 176.300 0.027 0.000 1.078 252 R CA 0.728 56.852 56.100 0.040 0.000 1.127 252 R CB 0.141 30.458 30.300 0.029 0.000 1.038 252 R HN 0.295 nan 8.270 nan 0.000 0.500 253 G N 0.669 109.477 108.800 0.014 0.000 2.162 253 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 253 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 253 G C -0.292 174.578 174.900 -0.051 0.000 0.976 253 G CA 0.732 45.831 45.100 -0.002 0.000 0.655 253 G HN 0.688 nan 8.290 nan 0.000 0.533 254 Q N -0.959 118.803 119.800 -0.062 0.000 2.552 254 Q HA 0.883 5.223 4.340 -0.001 0.000 0.289 254 Q C -0.169 175.718 176.000 -0.188 0.000 1.097 254 Q CA -0.347 55.333 55.803 -0.204 0.000 0.812 254 Q CB 2.341 31.005 28.738 -0.125 0.000 1.460 254 Q HN 1.264 nan 8.270 nan 0.000 0.452 255 A N 0.424 123.004 122.820 -0.402 0.000 2.597 255 A HA 0.738 5.058 4.320 -0.001 0.000 0.292 255 A C -2.066 175.231 177.584 -0.479 0.000 1.057 255 A CA -0.627 51.261 52.037 -0.249 0.000 0.674 255 A CB 1.001 19.911 19.000 -0.150 0.000 1.278 255 A HN 0.488 nan 8.150 nan 0.000 0.416 256 F N 0.492 120.406 119.950 -0.060 0.000 2.518 256 F HA 0.577 5.104 4.527 -0.000 0.000 0.323 256 F C -0.079 175.630 175.800 -0.152 0.000 1.129 256 F CA -0.735 57.229 58.000 -0.060 0.000 0.920 256 F CB 2.448 41.455 39.000 0.012 0.000 1.160 256 F HN 0.296 nan 8.300 nan 0.000 0.440 257 V N 5.157 124.991 119.914 -0.132 0.000 2.357 257 V HA 0.389 4.508 4.120 -0.001 0.000 0.284 257 V C 0.065 175.977 176.094 -0.304 0.000 1.018 257 V CA -0.681 61.425 62.300 -0.324 0.000 0.841 257 V CB 1.426 32.828 31.823 -0.701 0.000 0.991 257 V HN 0.556 nan 8.190 nan 0.000 0.437 258 I N 5.619 126.077 120.570 -0.188 0.000 2.325 258 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 258 I C -0.586 175.498 176.117 -0.055 0.000 1.019 258 I CA 0.027 61.292 61.300 -0.058 0.000 1.302 258 I CB 0.651 38.654 38.000 0.005 0.000 1.401 258 I HN 0.376 nan 8.210 nan 0.000 0.485 259 F N 5.656 125.679 119.950 0.122 0.000 2.422 259 F HA 0.316 4.842 4.527 -0.001 0.000 0.333 259 F C 1.378 177.285 175.800 0.178 0.000 1.095 259 F CA -0.833 57.244 58.000 0.128 0.000 1.038 259 F CB 1.556 40.615 39.000 0.100 0.000 1.156 259 F HN 0.417 nan 8.300 nan 0.000 0.483 260 K N 0.835 121.469 120.400 0.389 0.000 2.097 260 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 260 K C -0.012 176.755 176.600 0.279 0.000 1.049 260 K CA 1.354 57.803 56.287 0.271 0.000 0.933 260 K CB 0.227 32.840 32.500 0.189 0.000 0.717 260 K HN 0.500 nan 8.250 nan 0.000 0.442 261 E N 0.213 120.517 120.200 0.173 0.000 2.207 261 E HA 0.088 4.438 4.350 -0.001 0.000 0.270 261 E C 0.689 177.211 176.600 -0.129 0.000 0.927 261 E CA -0.290 56.117 56.400 0.011 0.000 0.799 261 E CB 2.191 31.863 29.700 -0.045 0.000 1.172 261 E HN -0.151 nan 8.360 nan 0.000 0.404 262 V N 1.386 121.113 119.914 -0.312 0.000 2.725 262 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 262 V C 2.240 178.231 176.094 -0.172 0.000 1.058 262 V CA 1.822 63.914 62.300 -0.345 0.000 1.080 262 V CB -0.426 31.102 31.823 -0.491 0.000 0.713 262 V HN 0.695 nan 8.190 nan 0.000 0.465 263 S N -0.248 115.363 115.700 -0.148 0.000 2.383 263 S HA -0.246 4.224 4.470 -0.001 0.000 0.229 263 S C 2.107 176.627 174.600 -0.134 0.000 1.030 263 S CA 1.885 60.025 58.200 -0.100 0.000 1.002 263 S CB -0.653 62.501 63.200 -0.077 0.000 0.829 263 S HN 0.451 nan 8.310 nan 0.000 0.467 264 S N 2.105 117.662 115.700 -0.239 0.000 2.359 264 S HA 0.017 4.487 4.470 -0.001 0.000 0.224 264 S C 2.351 176.570 174.600 -0.636 0.000 1.035 264 S CA 1.178 59.089 58.200 -0.481 0.000 1.018 264 S CB -0.892 61.843 63.200 -0.775 0.000 0.876 264 S HN 0.800 nan 8.310 nan 0.000 0.448 265 A N 0.957 123.542 122.820 -0.392 0.000 1.877 265 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 265 A C 2.326 179.916 177.584 0.010 0.000 1.186 265 A CA 2.177 54.234 52.037 0.035 0.000 0.620 265 A CB -1.428 17.800 19.000 0.380 0.000 0.822 265 A HN 0.524 nan 8.150 nan 0.000 0.443 266 T N 0.424 115.030 114.554 0.087 0.000 2.652 266 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 266 T C 1.901 176.557 174.700 -0.074 0.000 1.039 266 T CA 1.649 63.795 62.100 0.077 0.000 1.153 266 T CB -0.535 68.412 68.868 0.132 0.000 0.863 266 T HN 0.541 nan 8.240 nan 0.000 0.428 267 N N 1.096 119.746 118.700 -0.084 0.000 2.192 267 N HA -0.064 4.676 4.740 -0.001 0.000 0.188 267 N C 1.690 177.046 175.510 -0.258 0.000 1.013 267 N CA 1.340 54.360 53.050 -0.050 0.000 0.863 267 N CB -0.341 38.173 38.487 0.045 0.000 0.990 267 N HN 0.477 nan 8.380 nan 0.000 0.430 268 A N -0.123 122.377 122.820 -0.533 0.000 1.862 268 A HA 0.065 4.385 4.320 -0.001 0.000 0.211 268 A C 2.006 179.275 177.584 -0.525 0.000 1.220 268 A CA 0.826 52.203 52.037 -1.100 0.000 0.616 268 A CB -0.961 17.744 19.000 -0.492 0.000 0.878 268 A HN 0.290 nan 8.150 nan 0.000 0.453 269 L N 0.443 121.491 121.223 -0.292 0.000 1.990 269 L HA -0.175 4.164 4.340 -0.001 0.000 0.213 269 L C 2.262 179.006 176.870 -0.210 0.000 1.072 269 L CA 2.699 57.392 54.840 -0.246 0.000 0.755 269 L CB -1.170 40.668 42.059 -0.370 0.000 0.889 269 L HN 0.460 nan 8.230 nan 0.000 0.432 270 R N -0.447 119.938 120.500 -0.192 0.000 2.083 270 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 270 R C 2.464 178.699 176.300 -0.108 0.000 1.137 270 R CA 2.001 58.032 56.100 -0.115 0.000 0.951 270 R CB -0.274 29.984 30.300 -0.071 0.000 0.851 270 R HN 0.783 nan 8.270 nan 0.000 0.434 271 S N -0.426 115.166 115.700 -0.180 0.000 2.362 271 S HA -0.055 4.415 4.470 -0.001 0.000 0.221 271 S C 1.780 176.078 174.600 -0.504 0.000 1.032 271 S CA 0.753 58.820 58.200 -0.222 0.000 0.973 271 S CB 0.017 63.153 63.200 -0.106 0.000 0.849 271 S HN 0.180 nan 8.310 nan 0.000 0.465 272 M N 1.371 120.662 119.600 -0.516 0.000 2.618 272 M HA 0.304 4.784 4.480 -0.001 0.000 0.240 272 M C 0.581 176.829 176.300 -0.086 0.000 1.123 272 M CA 0.172 55.110 55.300 -0.603 0.000 1.060 272 M CB -1.434 30.904 32.600 -0.436 0.000 1.535 272 M HN 0.386 nan 8.290 nan 0.000 0.507 273 Q N 1.289 121.095 119.800 0.010 0.000 2.239 273 Q HA 0.279 4.619 4.340 -0.001 0.000 0.286 273 Q C 1.148 177.301 176.000 0.254 0.000 1.102 273 Q CA 1.556 57.422 55.803 0.105 0.000 0.936 273 Q CB -0.194 28.571 28.738 0.045 0.000 1.127 273 Q HN 0.676 nan 8.270 nan 0.000 0.380 274 G N 3.250 112.156 108.800 0.177 0.000 2.179 274 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 274 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 274 G C -0.195 174.790 174.900 0.142 0.000 0.977 274 G CA -0.029 45.149 45.100 0.130 0.000 0.641 274 G HN 0.532 nan 8.290 nan 0.000 0.533 275 F N 3.123 123.070 119.950 -0.006 0.000 2.518 275 F HA 0.388 4.915 4.527 0.000 0.000 0.359 275 F C -0.758 175.063 175.800 0.034 0.000 1.118 275 F CA -1.509 56.491 58.000 0.001 0.000 1.287 275 F CB 0.428 39.413 39.000 -0.024 0.000 1.132 275 F HN -0.053 nan 8.300 nan 0.000 0.587 276 P HA 0.079 nan 4.420 nan 0.000 0.269 276 P C -0.984 176.461 177.300 0.243 0.000 1.209 276 P CA 0.140 63.314 63.100 0.123 0.000 0.776 276 P CB 0.632 32.352 31.700 0.033 0.000 0.876 277 F N 2.760 122.736 119.950 0.043 0.000 2.651 277 F HA 0.251 4.777 4.527 -0.001 0.000 0.329 277 F C -0.712 175.170 175.800 0.136 0.000 1.186 277 F CA -0.832 57.204 58.000 0.059 0.000 1.046 277 F CB 0.628 39.693 39.000 0.109 0.000 1.296 277 F HN 0.218 nan 8.300 nan 0.000 0.497 278 Y N 5.704 125.782 120.300 -0.371 0.000 2.958 278 Y HA -0.246 4.303 4.550 -0.001 0.000 0.212 278 Y C 1.232 177.058 175.900 -0.124 0.000 1.168 278 Y CA 2.011 59.927 58.100 -0.307 0.000 0.896 278 Y CB -0.818 37.379 38.460 -0.437 0.000 1.183 278 Y HN 0.780 nan 8.280 nan 0.000 0.476 279 D N -1.099 119.339 120.400 0.062 0.000 2.839 279 D HA -0.211 4.429 4.640 -0.001 0.000 0.194 279 D C 0.134 176.470 176.300 0.060 0.000 0.988 279 D CA 1.684 55.715 54.000 0.053 0.000 1.009 279 D CB -0.810 40.022 40.800 0.052 0.000 1.067 279 D HN 0.752 nan 8.370 nan 0.000 0.444 280 K N -0.920 119.537 120.400 0.095 0.000 2.568 280 K HA 0.626 4.945 4.320 -0.001 0.000 0.273 280 K C -3.203 173.472 176.600 0.126 0.000 0.951 280 K CA -1.345 54.996 56.287 0.089 0.000 0.854 280 K CB 2.677 35.224 32.500 0.078 0.000 1.424 280 K HN -0.204 nan 8.250 nan 0.000 0.427 281 P HA 0.075 nan 4.420 nan 0.000 0.272 281 P C -0.672 176.693 177.300 0.109 0.000 1.254 281 P CA -0.249 62.907 63.100 0.093 0.000 0.795 281 P CB 0.321 32.050 31.700 0.048 0.000 1.022 282 M N -1.539 118.116 119.600 0.091 0.000 2.326 282 M HA 0.596 5.076 4.480 -0.001 0.000 0.292 282 M C -0.825 175.480 176.300 0.007 0.000 1.081 282 M CA -0.867 54.455 55.300 0.037 0.000 0.919 282 M CB 2.902 35.503 32.600 0.002 0.000 1.634 282 M HN 0.052 nan 8.290 nan 0.000 0.451 283 R N 3.138 123.612 120.500 -0.043 0.000 2.486 283 R HA 0.867 5.207 4.340 -0.001 0.000 0.286 283 R C -1.028 175.208 176.300 -0.106 0.000 0.999 283 R CA -0.464 55.607 56.100 -0.049 0.000 0.993 283 R CB 1.546 31.824 30.300 -0.037 0.000 1.084 283 R HN 0.755 nan 8.270 nan 0.000 0.487 284 I N 1.170 121.690 120.570 -0.083 0.000 2.619 284 I HA 0.351 4.521 4.170 -0.001 0.000 0.292 284 I C -0.680 175.373 176.117 -0.106 0.000 1.100 284 I CA -0.883 60.341 61.300 -0.126 0.000 1.043 284 I CB 2.234 40.156 38.000 -0.131 0.000 1.239 284 I HN 0.490 nan 8.210 nan 0.000 0.420 285 Q N 2.887 122.645 119.800 -0.070 0.000 2.615 285 Q HA 0.529 4.869 4.340 -0.001 0.000 0.298 285 Q C -1.704 174.273 176.000 -0.039 0.000 1.023 285 Q CA -0.950 54.819 55.803 -0.056 0.000 0.768 285 Q CB 2.457 31.244 28.738 0.082 0.000 1.500 285 Q HN 0.373 nan 8.270 nan 0.000 0.441 286 Y N 0.792 121.123 120.300 0.052 0.000 2.319 286 Y HA 0.448 4.998 4.550 -0.000 0.000 0.328 286 Y C 0.491 176.437 175.900 0.075 0.000 1.133 286 Y CA -0.427 57.706 58.100 0.056 0.000 1.265 286 Y CB 0.764 39.246 38.460 0.037 0.000 1.218 286 Y HN 0.680 nan 8.280 nan 0.000 0.508 287 A N 4.086 127.082 122.820 0.293 0.000 2.507 287 A HA 0.093 4.413 4.320 -0.001 0.000 0.235 287 A C 1.312 178.982 177.584 0.144 0.000 1.070 287 A CA -0.424 51.751 52.037 0.229 0.000 0.768 287 A CB 0.399 19.576 19.000 0.295 0.000 1.011 287 A HN 0.822 nan 8.150 nan 0.000 0.502 288 K N 0.062 120.507 120.400 0.075 0.000 2.148 288 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 288 K C 0.672 177.291 176.600 0.030 0.000 1.050 288 K CA 1.755 58.064 56.287 0.035 0.000 0.942 288 K CB -0.446 32.050 32.500 -0.006 0.000 0.724 288 K HN 0.966 nan 8.250 nan 0.000 0.446 289 T N -1.380 113.194 114.554 0.034 0.000 2.894 289 T HA 0.332 4.681 4.350 -0.001 0.000 0.309 289 T C -0.853 173.856 174.700 0.014 0.000 1.208 289 T CA -1.152 60.955 62.100 0.013 0.000 1.016 289 T CB 1.906 70.766 68.868 -0.012 0.000 1.192 289 T HN -0.190 nan 8.240 nan 0.000 0.491 290 D N 1.392 121.794 120.400 0.003 0.000 2.406 290 D HA 0.364 5.003 4.640 -0.001 0.000 0.234 290 D C 0.227 176.500 176.300 -0.044 0.000 1.196 290 D CA 0.554 54.548 54.000 -0.010 0.000 0.881 290 D CB 0.391 41.167 40.800 -0.040 0.000 1.205 290 D HN 0.565 nan 8.370 nan 0.000 0.453 291 S N 0.680 116.346 115.700 -0.057 0.000 2.646 291 S HA 0.101 4.571 4.470 -0.001 0.000 0.276 291 S C 0.684 175.232 174.600 -0.086 0.000 1.222 291 S CA -0.899 57.245 58.200 -0.093 0.000 1.014 291 S CB 1.325 64.472 63.200 -0.088 0.000 0.991 291 S HN 0.378 nan 8.310 nan 0.000 0.533 292 D N 1.552 121.898 120.400 -0.089 0.000 2.127 292 D HA -0.177 4.463 4.640 -0.001 0.000 0.190 292 D C 1.699 177.961 176.300 -0.064 0.000 1.000 292 D CA 1.229 55.186 54.000 -0.071 0.000 0.839 292 D CB -0.309 40.451 40.800 -0.067 0.000 0.955 292 D HN 0.575 nan 8.370 nan 0.000 0.446 293 I N 0.222 120.756 120.570 -0.061 0.000 2.381 293 I HA -0.266 3.903 4.170 -0.001 0.000 0.255 293 I C 1.619 177.696 176.117 -0.067 0.000 1.140 293 I CA 1.009 62.278 61.300 -0.051 0.000 1.404 293 I CB 0.165 38.142 38.000 -0.039 0.000 1.075 293 I HN -0.042 nan 8.210 nan 0.000 0.433 294 I N 0.682 121.196 120.570 -0.093 0.000 2.499 294 I HA -0.031 4.139 4.170 -0.001 0.000 0.243 294 I C 2.840 178.879 176.117 -0.130 0.000 1.085 294 I CA 1.281 62.488 61.300 -0.153 0.000 1.422 294 I CB -1.842 36.017 38.000 -0.235 0.000 1.165 294 I HN 0.223 nan 8.210 nan 0.000 0.440 295 A N 2.397 125.156 122.820 -0.101 0.000 1.916 295 A HA -0.275 4.045 4.320 -0.001 0.000 0.224 295 A C 1.634 179.180 177.584 -0.063 0.000 1.366 295 A CA 2.497 54.489 52.037 -0.074 0.000 0.692 295 A CB -1.331 17.634 19.000 -0.059 0.000 0.841 295 A HN 0.614 nan 8.150 nan 0.000 0.480 296 K N -0.207 120.160 120.400 -0.055 0.000 3.245 296 K HA 0.332 4.652 4.320 -0.001 0.000 0.285 296 K C -0.231 176.343 176.600 -0.042 0.000 1.156 296 K CA 0.294 56.556 56.287 -0.042 0.000 1.162 296 K CB -0.591 31.888 32.500 -0.035 0.000 1.365 296 K HN 0.598 nan 8.250 nan 0.000 0.316 297 M N 0.000 119.571 119.600 -0.048 0.000 2.572 297 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 297 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 297 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 297 M HN 0.000 nan 8.290 nan 0.000 0.411