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 1koo_1_D DATA FIRST_RESID 204 DATA SEQUENCE LKPEQVEQLK LIMSKRYDGS QQALDLKGLR SDPDLVAQNI DVVLNRRSSM DATA SEQUENCE AATLRIIEEN IPELLSLNLS NNRLYRLDDM SSIVQKAPNL KILNLSGNEL DATA SEQUENCE KSERELDKIK GLKLEELWLD GNSLCDTFRD QSTYISAIRE RFPKLLRLDG DATA SEQUENCE HELPPPIAFD VEAPTTLPP 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 204 L HA 0.000 nan 4.340 nan 0.000 0.249 204 L C 0.000 176.872 176.870 0.004 0.000 1.165 204 L CA 0.000 54.843 54.840 0.005 0.000 0.813 204 L CB 0.000 42.062 42.059 0.005 0.000 0.961 205 K N 0.813 121.214 120.400 0.002 0.000 2.328 205 K HA 0.588 4.908 4.320 0.000 0.000 0.246 205 K C -2.211 174.390 176.600 0.001 0.000 0.955 205 K CA -1.858 54.430 56.287 0.002 0.000 0.817 205 K CB 1.754 34.255 32.500 0.001 0.000 1.208 205 K HN 0.093 nan 8.250 nan 0.000 0.432 206 P HA -0.242 nan 4.420 nan 0.000 0.205 206 P C 0.238 177.538 177.300 -0.001 0.000 1.164 206 P CA 1.541 64.641 63.100 -0.000 0.000 0.938 206 P CB 0.217 31.917 31.700 -0.000 0.000 0.777 207 E N -0.094 120.105 120.200 -0.001 0.000 2.333 207 E HA -0.222 4.128 4.350 0.000 0.000 0.200 207 E C 1.892 178.492 176.600 -0.001 0.000 1.010 207 E CA 1.212 57.611 56.400 -0.001 0.000 0.841 207 E CB -1.275 28.424 29.700 -0.001 0.000 0.757 207 E HN 0.482 nan 8.360 nan 0.000 0.508 208 Q N 0.479 120.278 119.800 -0.001 0.000 2.079 208 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 208 Q C 2.239 178.238 176.000 -0.001 0.000 0.974 208 Q CA 1.370 57.172 55.803 -0.001 0.000 0.840 208 Q CB -0.276 28.462 28.738 -0.000 0.000 0.898 208 Q HN 0.218 nan 8.270 nan 0.000 0.430 209 V N 1.579 121.492 119.914 -0.002 0.000 2.223 209 V HA -0.376 3.744 4.120 0.000 0.000 0.253 209 V C 2.347 178.439 176.094 -0.004 0.000 1.061 209 V CA 2.470 64.769 62.300 -0.003 0.000 1.035 209 V CB -0.663 31.158 31.823 -0.003 0.000 0.653 209 V HN 0.443 nan 8.190 nan 0.000 0.454 210 E N -0.054 120.144 120.200 -0.004 0.000 2.038 210 E HA -0.308 4.042 4.350 0.000 0.000 0.195 210 E C 2.313 178.911 176.600 -0.003 0.000 1.000 210 E CA 2.266 58.664 56.400 -0.005 0.000 0.803 210 E CB -0.595 29.103 29.700 -0.004 0.000 0.750 210 E HN 0.639 nan 8.360 nan 0.000 0.448 211 Q N -0.324 119.475 119.800 -0.002 0.000 2.118 211 Q HA -0.270 4.070 4.340 0.000 0.000 0.211 211 Q C 2.179 178.179 176.000 -0.001 0.000 0.998 211 Q CA 2.229 58.032 55.803 -0.001 0.000 0.872 211 Q CB -0.411 28.326 28.738 -0.001 0.000 0.925 211 Q HN 0.435 nan 8.270 nan 0.000 0.414 212 L N 0.928 122.151 121.223 -0.001 0.000 2.005 212 L HA -0.109 4.231 4.340 0.000 0.000 0.207 212 L C 2.280 179.151 176.870 0.000 0.000 1.072 212 L CA 2.189 57.029 54.840 -0.000 0.000 0.744 212 L CB -0.884 41.175 42.059 -0.000 0.000 0.895 212 L HN 0.175 nan 8.230 nan 0.000 0.433 213 K N -0.846 119.552 120.400 -0.003 0.000 2.127 213 K HA -0.269 4.051 4.320 0.000 0.000 0.212 213 K C 2.021 178.621 176.600 0.000 0.000 1.050 213 K CA 2.227 58.511 56.287 -0.006 0.000 0.929 213 K CB -0.336 32.157 32.500 -0.011 0.000 0.715 213 K HN 0.293 nan 8.250 nan 0.000 0.457 214 L N 0.702 121.926 121.223 0.002 0.000 2.127 214 L HA -0.201 4.139 4.340 0.000 0.000 0.211 214 L C 2.022 178.899 176.870 0.011 0.000 1.089 214 L CA 1.530 56.373 54.840 0.006 0.000 0.757 214 L CB -0.369 41.692 42.059 0.004 0.000 0.899 214 L HN 0.252 nan 8.230 nan 0.000 0.434 215 I N -1.391 119.185 120.570 0.010 0.000 2.094 215 I HA -0.324 3.846 4.170 0.000 0.000 0.234 215 I C 2.471 178.603 176.117 0.024 0.000 1.063 215 I CA 1.373 62.680 61.300 0.013 0.000 1.328 215 I CB -0.316 37.688 38.000 0.008 0.000 1.058 215 I HN 0.190 nan 8.210 nan 0.000 0.400 216 M N 0.847 120.461 119.600 0.024 0.000 2.088 216 M HA -0.264 4.216 4.480 0.000 0.000 0.256 216 M C 2.603 178.950 176.300 0.077 0.000 1.071 216 M CA 2.549 57.874 55.300 0.042 0.000 1.097 216 M CB -1.004 31.606 32.600 0.017 0.000 1.315 216 M HN 0.417 nan 8.290 nan 0.000 0.406 217 S N 1.677 117.407 115.700 0.051 0.000 2.365 217 S HA -0.229 4.241 4.470 0.000 0.000 0.225 217 S C 1.750 176.417 174.600 0.112 0.000 1.039 217 S CA 1.842 60.086 58.200 0.073 0.000 1.033 217 S CB -0.842 62.378 63.200 0.033 0.000 0.887 217 S HN 0.659 nan 8.310 nan 0.000 0.447 218 K N 1.020 121.460 120.400 0.066 0.000 2.365 218 K HA 0.148 4.468 4.320 0.000 0.000 0.197 218 K C 2.172 178.796 176.600 0.041 0.000 1.042 218 K CA 0.416 56.733 56.287 0.049 0.000 0.987 218 K CB -0.153 32.362 32.500 0.025 0.000 0.779 218 K HN 0.296 nan 8.250 nan 0.000 0.484 219 R N 0.110 120.642 120.500 0.054 0.000 2.161 219 R HA 0.004 4.344 4.340 0.000 0.000 0.213 219 R C 0.129 176.454 176.300 0.042 0.000 1.055 219 R CA 0.114 56.233 56.100 0.033 0.000 0.996 219 R CB -0.072 30.246 30.300 0.030 0.000 0.901 219 R HN 0.173 nan 8.270 nan 0.000 0.456 220 Y N 2.890 123.178 120.300 -0.020 0.000 2.480 220 Y HA 0.025 4.575 4.550 -0.000 0.000 0.341 220 Y C -0.325 175.564 175.900 -0.019 0.000 1.031 220 Y CA -1.470 56.618 58.100 -0.020 0.000 1.295 220 Y CB 0.231 38.683 38.460 -0.015 0.000 1.162 220 Y HN -0.051 nan 8.280 nan 0.000 0.523 221 D N 4.728 124.733 120.400 -0.659 0.000 2.348 221 D HA 0.226 4.866 4.640 0.000 0.000 0.253 221 D C 1.002 176.768 176.300 -0.891 0.000 1.161 221 D CA 0.500 54.172 54.000 -0.546 0.000 0.876 221 D CB 1.355 41.949 40.800 -0.344 0.000 1.160 221 D HN 0.785 nan 8.370 nan 0.000 0.459 222 G N 2.711 111.256 108.800 -0.425 0.000 2.813 222 G HA2 -0.222 3.738 3.960 0.000 0.000 0.208 222 G HA3 -0.222 3.738 3.960 0.000 0.000 0.208 222 G C 1.315 176.114 174.900 -0.169 0.000 1.395 222 G CA 1.079 46.065 45.100 -0.191 0.000 0.849 222 G HN 0.616 nan 8.290 nan 0.000 0.617 223 S N 0.111 115.759 115.700 -0.085 0.000 2.498 223 S HA -0.313 4.157 4.470 0.000 0.000 0.391 223 S C 1.836 176.409 174.600 -0.045 0.000 1.216 223 S CA 2.245 60.411 58.200 -0.057 0.000 1.870 223 S CB -0.630 62.531 63.200 -0.065 0.000 1.585 223 S HN 0.606 nan 8.310 nan 0.000 0.491 224 Q N 0.424 120.179 119.800 -0.076 0.000 2.198 224 Q HA 0.374 4.714 4.340 0.000 0.000 0.209 224 Q C -0.252 175.727 176.000 -0.034 0.000 0.848 224 Q CA 0.110 55.885 55.803 -0.046 0.000 0.974 224 Q CB 0.482 29.191 28.738 -0.049 0.000 1.115 224 Q HN 0.743 nan 8.270 nan 0.000 0.494 225 Q N -0.461 119.311 119.800 -0.046 0.000 2.464 225 Q HA -0.154 4.186 4.340 0.000 0.000 0.286 225 Q C -0.763 175.242 176.000 0.007 0.000 1.343 225 Q CA 0.658 56.501 55.803 0.066 0.000 0.772 225 Q CB -1.634 27.182 28.738 0.130 0.000 1.160 225 Q HN 0.456 nan 8.270 nan 0.000 0.422 226 A N 0.476 123.143 122.820 -0.255 0.000 2.312 226 A HA 0.819 5.139 4.320 0.000 0.000 0.326 226 A C -0.819 176.635 177.584 -0.217 0.000 1.172 226 A CA -0.485 51.437 52.037 -0.192 0.000 0.821 226 A CB 1.119 20.001 19.000 -0.196 0.000 1.166 226 A HN 0.333 nan 8.150 nan 0.000 0.493 227 L N 1.948 123.181 121.223 0.017 0.000 2.406 227 L HA 0.565 4.905 4.340 0.000 0.000 0.272 227 L C -1.076 175.810 176.870 0.028 0.000 0.980 227 L CA -0.266 54.654 54.840 0.132 0.000 0.831 227 L CB 1.924 44.143 42.059 0.267 0.000 1.253 227 L HN 0.759 nan 8.230 nan 0.000 0.406 228 D N 4.319 124.722 120.400 0.005 0.000 2.233 228 D HA 0.464 5.104 4.640 0.000 0.000 0.240 228 D C 0.063 176.357 176.300 -0.009 0.000 1.074 228 D CA -0.173 53.811 54.000 -0.026 0.000 0.838 228 D CB 0.999 41.770 40.800 -0.049 0.000 1.124 228 D HN 0.654 nan 8.370 nan 0.000 0.475 229 L N 2.914 124.125 121.223 -0.020 0.000 3.217 229 L HA 0.200 4.540 4.340 0.000 0.000 0.288 229 L C 0.750 177.607 176.870 -0.023 0.000 1.202 229 L CA -0.422 54.411 54.840 -0.012 0.000 1.027 229 L CB 0.115 42.174 42.059 -0.001 0.000 1.427 229 L HN 0.403 nan 8.230 nan 0.000 0.600 230 K N 1.963 122.338 120.400 -0.041 0.000 2.320 230 K HA 0.134 4.454 4.320 0.000 0.000 0.273 230 K C 1.024 177.604 176.600 -0.034 0.000 1.146 230 K CA 1.119 57.378 56.287 -0.047 0.000 1.144 230 K CB -0.193 32.260 32.500 -0.078 0.000 0.878 230 K HN 0.312 nan 8.250 nan 0.000 0.458 231 G N 3.596 112.382 108.800 -0.024 0.000 2.144 231 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 231 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 231 G C 0.436 175.326 174.900 -0.016 0.000 0.988 231 G CA 0.049 45.138 45.100 -0.019 0.000 0.659 231 G HN 0.626 nan 8.290 nan 0.000 0.522 232 L N 1.066 122.280 121.223 -0.015 0.000 2.085 232 L HA -0.142 4.198 4.340 0.000 0.000 0.218 232 L C 2.670 179.534 176.870 -0.010 0.000 1.080 232 L CA 3.403 58.237 54.840 -0.010 0.000 0.776 232 L CB -0.608 41.447 42.059 -0.007 0.000 0.891 232 L HN 0.551 nan 8.230 nan 0.000 0.437 233 R N -0.290 120.202 120.500 -0.013 0.000 2.139 233 R HA -0.099 4.241 4.340 0.000 0.000 0.243 233 R C -0.231 176.062 176.300 -0.012 0.000 1.145 233 R CA 1.340 57.431 56.100 -0.015 0.000 0.976 233 R CB -0.062 30.226 30.300 -0.020 0.000 0.866 233 R HN 0.636 nan 8.270 nan 0.000 0.449 234 S N -1.041 114.652 115.700 -0.012 0.000 2.750 234 S HA 0.222 4.692 4.470 0.000 0.000 0.276 234 S C -0.875 173.718 174.600 -0.010 0.000 1.165 234 S CA -1.068 57.126 58.200 -0.010 0.000 1.047 234 S CB 1.845 65.038 63.200 -0.011 0.000 1.056 234 S HN 0.121 nan 8.310 nan 0.000 0.481 235 D N 2.023 122.418 120.400 -0.009 0.000 2.602 235 D HA 0.266 4.906 4.640 0.000 0.000 0.284 235 D C -1.217 175.078 176.300 -0.008 0.000 1.065 235 D CA -0.020 53.975 54.000 -0.009 0.000 0.923 235 D CB -0.542 40.253 40.800 -0.009 0.000 1.373 235 D HN 0.414 nan 8.370 nan 0.000 0.492 236 P HA 0.101 nan 4.420 nan 0.000 0.219 236 P C -0.940 176.356 177.300 -0.006 0.000 1.150 236 P CA 0.918 64.015 63.100 -0.005 0.000 0.814 236 P CB 0.265 31.963 31.700 -0.004 0.000 0.787 237 D N -1.642 118.754 120.400 -0.006 0.000 3.579 237 D HA -0.102 4.538 4.640 0.000 0.000 0.236 237 D C 0.560 176.857 176.300 -0.006 0.000 1.020 237 D CA 0.168 54.164 54.000 -0.006 0.000 1.030 237 D CB -0.919 39.877 40.800 -0.006 0.000 0.902 237 D HN -0.051 nan 8.370 nan 0.000 0.409 238 L N -2.113 119.107 121.223 -0.006 0.000 3.306 238 L HA -0.377 3.963 4.340 0.000 0.000 0.358 238 L C 2.741 179.609 176.870 -0.004 0.000 3.949 238 L CA 2.421 57.258 54.840 -0.005 0.000 1.620 238 L CB -2.517 39.539 42.059 -0.005 0.000 3.166 238 L HN 0.411 nan 8.230 nan 0.000 0.841 239 V N -0.726 119.186 119.914 -0.004 0.000 2.273 239 V HA -0.354 3.766 4.120 0.000 0.000 0.248 239 V C 2.042 178.134 176.094 -0.003 0.000 1.023 239 V CA 3.284 65.582 62.300 -0.003 0.000 1.055 239 V CB -1.863 29.959 31.823 -0.003 0.000 0.692 239 V HN 1.175 nan 8.190 nan 0.000 0.491 240 A N 0.889 123.708 122.820 -0.003 0.000 2.155 240 A HA -0.152 4.168 4.320 0.000 0.000 0.197 240 A C 1.711 179.294 177.584 -0.002 0.000 1.435 240 A CA 2.560 54.595 52.037 -0.002 0.000 1.101 240 A CB -1.645 17.354 19.000 -0.002 0.000 0.713 240 A HN 1.893 nan 8.150 nan 0.000 0.574 241 Q N -1.006 118.792 119.800 -0.003 0.000 2.177 241 Q HA -0.354 3.986 4.340 0.000 0.000 0.174 241 Q C 0.082 176.080 176.000 -0.003 0.000 0.609 241 Q CA 2.208 58.009 55.803 -0.003 0.000 1.453 241 Q CB -3.112 25.624 28.738 -0.002 0.000 1.591 241 Q HN 1.153 nan 8.270 nan 0.000 0.818 242 N N 2.327 121.025 118.700 -0.003 0.000 1.998 242 N HA -0.093 4.647 4.740 0.000 0.000 0.276 242 N C -0.271 175.237 175.510 -0.004 0.000 1.364 242 N CA 0.515 53.563 53.050 -0.004 0.000 1.034 242 N CB -0.444 38.041 38.487 -0.004 0.000 1.454 242 N HN 0.489 nan 8.380 nan 0.000 0.476 243 I N 0.803 121.370 120.570 -0.004 0.000 2.932 243 I HA -0.135 4.035 4.170 0.000 0.000 0.295 243 I C 1.215 177.328 176.117 -0.006 0.000 1.227 243 I CA 0.309 61.607 61.300 -0.005 0.000 1.429 243 I CB 0.054 38.052 38.000 -0.003 0.000 1.339 243 I HN 0.485 nan 8.210 nan 0.000 0.589 244 D N 4.239 124.635 120.400 -0.008 0.000 2.478 244 D HA 0.047 4.687 4.640 0.000 0.000 0.234 244 D C -0.572 175.722 176.300 -0.010 0.000 1.154 244 D CA 0.296 54.289 54.000 -0.010 0.000 0.874 244 D CB 0.890 41.682 40.800 -0.013 0.000 1.198 244 D HN 0.095 nan 8.370 nan 0.000 0.455 245 V N 2.849 122.757 119.914 -0.011 0.000 2.313 245 V HA 0.170 4.290 4.120 0.000 0.000 0.278 245 V C 0.418 176.504 176.094 -0.014 0.000 1.017 245 V CA -0.790 61.505 62.300 -0.009 0.000 0.823 245 V CB 1.395 33.214 31.823 -0.007 0.000 1.010 245 V HN 0.240 nan 8.190 nan 0.000 0.443 246 V N 5.764 125.670 119.914 -0.014 0.000 2.154 246 V HA 0.192 4.312 4.120 0.000 0.000 0.265 246 V C 1.438 177.523 176.094 -0.015 0.000 1.293 246 V CA -0.217 62.069 62.300 -0.023 0.000 1.205 246 V CB 0.648 32.455 31.823 -0.027 0.000 1.306 246 V HN 0.729 nan 8.190 nan 0.000 0.479 247 L N 3.263 124.480 121.223 -0.011 0.000 2.450 247 L HA -0.159 4.181 4.340 0.000 0.000 0.225 247 L C 2.112 178.992 176.870 0.016 0.000 1.145 247 L CA 1.867 56.710 54.840 0.005 0.000 0.801 247 L CB -0.761 41.302 42.059 0.006 0.000 0.924 247 L HN 0.859 nan 8.230 nan 0.000 0.447 248 N N -0.542 118.149 118.700 -0.016 0.000 2.467 248 N HA -0.090 4.650 4.740 0.000 0.000 0.184 248 N C 0.671 176.222 175.510 0.068 0.000 1.106 248 N CA 0.183 53.225 53.050 -0.013 0.000 0.892 248 N CB -0.006 38.335 38.487 -0.244 0.000 0.969 248 N HN 0.208 nan 8.380 nan 0.000 0.454 249 R N 0.367 120.890 120.500 0.039 0.000 2.457 249 R HA 0.344 4.684 4.340 0.000 0.000 0.284 249 R C 0.775 177.115 176.300 0.066 0.000 1.024 249 R CA -0.629 55.507 56.100 0.060 0.000 1.025 249 R CB 1.178 31.495 30.300 0.029 0.000 1.063 249 R HN 0.131 nan 8.270 nan 0.000 0.493 250 R N 0.515 121.056 120.500 0.068 0.000 2.092 250 R HA -0.149 4.191 4.340 0.000 0.000 0.231 250 R C 2.312 178.634 176.300 0.036 0.000 1.119 250 R CA 1.833 57.965 56.100 0.053 0.000 0.970 250 R CB -0.227 30.100 30.300 0.045 0.000 0.864 250 R HN 0.735 nan 8.270 nan 0.000 0.440 251 S N 0.514 116.233 115.700 0.031 0.000 2.353 251 S HA -0.172 4.298 4.470 0.000 0.000 0.222 251 S C 2.092 176.703 174.600 0.018 0.000 1.035 251 S CA 1.815 60.028 58.200 0.021 0.000 1.025 251 S CB -0.324 62.887 63.200 0.018 0.000 0.902 251 S HN 0.169 nan 8.310 nan 0.000 0.440 252 S N 1.646 117.357 115.700 0.018 0.000 2.335 252 S HA 0.040 4.510 4.470 0.000 0.000 0.217 252 S C 1.910 176.520 174.600 0.017 0.000 1.032 252 S CA 1.422 59.630 58.200 0.014 0.000 0.985 252 S CB -0.614 62.591 63.200 0.009 0.000 0.896 252 S HN 0.513 nan 8.310 nan 0.000 0.445 253 M N 2.554 122.169 119.600 0.025 0.000 2.108 253 M HA -0.134 4.346 4.480 0.000 0.000 0.257 253 M C 1.942 178.256 176.300 0.023 0.000 1.071 253 M CA 1.583 56.900 55.300 0.028 0.000 1.093 253 M CB -0.960 31.665 32.600 0.043 0.000 1.345 253 M HN 0.280 nan 8.290 nan 0.000 0.403 254 A N -0.185 122.649 122.820 0.023 0.000 1.869 254 A HA -0.142 4.178 4.320 0.000 0.000 0.218 254 A C 2.416 180.007 177.584 0.011 0.000 1.203 254 A CA 2.891 54.939 52.037 0.018 0.000 0.638 254 A CB -1.709 17.301 19.000 0.017 0.000 0.831 254 A HN 0.708 nan 8.150 nan 0.000 0.450 255 A N -1.495 121.331 122.820 0.009 0.000 1.978 255 A HA -0.063 4.257 4.320 0.000 0.000 0.220 255 A C 2.245 179.831 177.584 0.002 0.000 1.170 255 A CA 2.374 54.414 52.037 0.004 0.000 0.636 255 A CB -1.206 17.796 19.000 0.004 0.000 0.810 255 A HN 0.515 nan 8.150 nan 0.000 0.448 256 T N 0.673 115.231 114.554 0.006 0.000 2.559 256 T HA -0.094 4.256 4.350 0.000 0.000 0.251 256 T C 1.837 176.539 174.700 0.003 0.000 1.122 256 T CA 1.400 63.503 62.100 0.005 0.000 1.231 256 T CB -0.612 68.263 68.868 0.012 0.000 0.881 256 T HN 0.360 nan 8.240 nan 0.000 0.397 257 L N 0.542 121.770 121.223 0.009 0.000 2.103 257 L HA -0.233 4.107 4.340 0.000 0.000 0.215 257 L C 2.890 179.760 176.870 -0.000 0.000 1.080 257 L CA 1.327 56.172 54.840 0.008 0.000 0.764 257 L CB -0.666 41.403 42.059 0.016 0.000 0.890 257 L HN 0.138 nan 8.230 nan 0.000 0.435 258 R N 0.548 121.048 120.500 0.001 0.000 2.133 258 R HA -0.204 4.136 4.340 0.000 0.000 0.245 258 R C 2.090 178.383 176.300 -0.012 0.000 1.137 258 R CA 1.953 58.050 56.100 -0.003 0.000 0.947 258 R CB -0.738 29.561 30.300 -0.002 0.000 0.865 258 R HN 0.341 nan 8.270 nan 0.000 0.437 259 I N -0.320 120.240 120.570 -0.016 0.000 2.202 259 I HA -0.247 3.923 4.170 0.000 0.000 0.242 259 I C 2.100 178.192 176.117 -0.042 0.000 1.091 259 I CA 1.159 62.442 61.300 -0.029 0.000 1.368 259 I CB -0.292 37.689 38.000 -0.031 0.000 1.058 259 I HN 0.117 nan 8.210 nan 0.000 0.410 260 I N 0.733 121.281 120.570 -0.037 0.000 2.113 260 I HA -0.373 3.797 4.170 0.000 0.000 0.242 260 I C 2.692 178.785 176.117 -0.040 0.000 1.064 260 I CA 1.873 63.146 61.300 -0.045 0.000 1.320 260 I CB -0.742 37.246 38.000 -0.020 0.000 1.028 260 I HN 0.379 nan 8.210 nan 0.000 0.406 261 E N 1.382 121.568 120.200 -0.022 0.000 2.097 261 E HA -0.320 4.030 4.350 0.000 0.000 0.196 261 E C 2.085 178.670 176.600 -0.025 0.000 1.000 261 E CA 1.993 58.383 56.400 -0.017 0.000 0.804 261 E CB -0.126 29.570 29.700 -0.008 0.000 0.740 261 E HN 0.603 nan 8.360 nan 0.000 0.454 262 E N -0.187 119.995 120.200 -0.029 0.000 2.016 262 E HA -0.163 4.187 4.350 0.000 0.000 0.190 262 E C 1.723 178.295 176.600 -0.047 0.000 0.985 262 E CA 1.364 57.745 56.400 -0.032 0.000 0.802 262 E CB 0.053 29.736 29.700 -0.028 0.000 0.762 262 E HN 0.264 nan 8.360 nan 0.000 0.448 263 N N -0.024 118.636 118.700 -0.067 0.000 2.415 263 N HA 0.081 4.821 4.740 0.000 0.000 0.174 263 N C 0.485 175.913 175.510 -0.138 0.000 1.048 263 N CA 0.527 53.520 53.050 -0.095 0.000 0.895 263 N CB 0.733 39.156 38.487 -0.106 0.000 1.036 263 N HN 0.216 nan 8.380 nan 0.000 0.449 264 I N 1.892 122.375 120.570 -0.146 0.000 2.779 264 I HA 0.250 4.420 4.170 0.000 0.000 0.294 264 I C -2.313 173.754 176.117 -0.083 0.000 1.241 264 I CA -1.382 59.811 61.300 -0.177 0.000 1.069 264 I CB 1.207 39.041 38.000 -0.277 0.000 1.772 264 I HN -0.358 nan 8.210 nan 0.000 0.582 265 P HA 0.048 nan 4.420 nan 0.000 0.226 265 P C 0.242 177.537 177.300 -0.008 0.000 1.758 265 P CA 0.535 63.620 63.100 -0.024 0.000 0.896 265 P CB -0.022 31.665 31.700 -0.021 0.000 1.784 266 E N -0.886 119.314 120.200 -0.001 0.000 3.242 266 E HA 0.033 4.383 4.350 0.000 0.000 0.122 266 E C -0.785 175.846 176.600 0.051 0.000 0.893 266 E CA -0.362 56.052 56.400 0.024 0.000 1.520 266 E CB -1.031 28.684 29.700 0.025 0.000 1.004 266 E HN 0.050 nan 8.360 nan 0.000 0.373 267 L N 1.525 122.777 121.223 0.049 0.000 2.416 267 L HA 0.301 4.641 4.340 0.000 0.000 0.272 267 L C 0.741 177.658 176.870 0.080 0.000 1.161 267 L CA 0.124 55.020 54.840 0.092 0.000 0.845 267 L CB 0.492 42.594 42.059 0.072 0.000 1.119 267 L HN 0.326 nan 8.230 nan 0.000 0.464 268 L N 2.036 123.312 121.223 0.088 0.000 2.526 268 L HA 0.276 4.616 4.340 0.000 0.000 0.210 268 L C 0.694 177.590 176.870 0.044 0.000 1.048 268 L CA 0.202 55.076 54.840 0.057 0.000 0.852 268 L CB -0.035 42.051 42.059 0.045 0.000 1.128 268 L HN 0.678 nan 8.230 nan 0.000 0.482 269 S N 0.778 116.502 115.700 0.041 0.000 2.433 269 S HA 0.563 5.033 4.470 0.000 0.000 0.310 269 S C -1.058 173.552 174.600 0.018 0.000 1.097 269 S CA -0.425 57.781 58.200 0.010 0.000 1.103 269 S CB 1.034 64.217 63.200 -0.029 0.000 0.992 269 S HN 0.060 nan 8.310 nan 0.000 0.469 270 L N 5.803 127.027 121.223 0.002 0.000 2.372 270 L HA 0.540 4.880 4.340 0.000 0.000 0.273 270 L C -0.519 176.330 176.870 -0.035 0.000 0.989 270 L CA -0.140 54.702 54.840 0.003 0.000 0.841 270 L CB 1.315 43.387 42.059 0.022 0.000 1.225 270 L HN 0.832 nan 8.230 nan 0.000 0.414 271 N N 4.999 123.666 118.700 -0.054 0.000 2.476 271 N HA 0.403 5.143 4.740 0.000 0.000 0.257 271 N C -0.056 175.418 175.510 -0.060 0.000 0.970 271 N CA -0.335 52.656 53.050 -0.098 0.000 0.938 271 N CB 0.822 39.218 38.487 -0.150 0.000 1.144 271 N HN 0.701 nan 8.380 nan 0.000 0.500 272 L N 2.047 123.245 121.223 -0.043 0.000 2.966 272 L HA 0.186 4.526 4.340 0.000 0.000 0.262 272 L C 0.740 177.603 176.870 -0.012 0.000 1.165 272 L CA -0.263 54.568 54.840 -0.016 0.000 0.978 272 L CB 0.219 42.283 42.059 0.008 0.000 1.337 272 L HN 0.465 nan 8.230 nan 0.000 0.563 273 S N 0.556 116.239 115.700 -0.028 0.000 2.550 273 S HA -0.039 4.431 4.470 0.000 0.000 0.285 273 S C 0.567 175.162 174.600 -0.009 0.000 1.326 273 S CA -0.307 57.889 58.200 -0.006 0.000 1.037 273 S CB 0.077 63.258 63.200 -0.031 0.000 0.838 273 S HN 0.489 nan 8.310 nan 0.000 0.519 274 N N 1.976 120.681 118.700 0.009 0.000 2.568 274 N HA -0.151 4.589 4.740 0.000 0.000 0.277 274 N C -0.870 174.637 175.510 -0.005 0.000 1.200 274 N CA 0.647 53.699 53.050 0.002 0.000 0.702 274 N CB -1.611 36.873 38.487 -0.006 0.000 0.889 274 N HN 0.780 nan 8.380 nan 0.000 0.546 275 N N 0.300 118.999 118.700 -0.002 0.000 2.471 275 N HA 0.007 4.747 4.740 0.000 0.000 0.253 275 N C -0.621 174.877 175.510 -0.018 0.000 1.451 275 N CA -0.367 52.677 53.050 -0.011 0.000 1.068 275 N CB 0.438 38.922 38.487 -0.004 0.000 1.396 275 N HN 0.302 nan 8.380 nan 0.000 0.524 276 R N 0.954 121.443 120.500 -0.019 0.000 2.440 276 R HA -0.177 4.163 4.340 0.000 0.000 0.212 276 R C -0.227 176.043 176.300 -0.050 0.000 0.722 276 R CA 0.664 56.744 56.100 -0.033 0.000 0.482 276 R CB -1.397 28.863 30.300 -0.066 0.000 1.257 276 R HN 0.339 nan 8.270 nan 0.000 0.529 277 L N 1.371 122.605 121.223 0.020 0.000 2.349 277 L HA 0.125 4.465 4.340 0.000 0.000 0.275 277 L C 1.595 178.581 176.870 0.194 0.000 1.115 277 L CA -0.094 54.797 54.840 0.086 0.000 0.820 277 L CB 0.482 42.597 42.059 0.095 0.000 1.135 277 L HN 0.391 nan 8.230 nan 0.000 0.445 278 Y N 0.623 120.939 120.300 0.027 0.000 2.441 278 Y HA 0.363 4.913 4.550 -0.000 0.000 0.266 278 Y C 1.651 177.570 175.900 0.030 0.000 1.093 278 Y CA -0.877 57.240 58.100 0.028 0.000 1.246 278 Y CB 0.501 38.974 38.460 0.022 0.000 1.262 278 Y HN 0.457 nan 8.280 nan 0.000 0.518 279 R N 1.032 121.658 120.500 0.210 0.000 1.364 279 R HA 0.525 4.865 4.340 0.000 0.000 0.097 279 R C 0.448 176.769 176.300 0.036 0.000 0.962 279 R CA 0.902 56.943 56.100 -0.098 0.000 1.960 279 R CB 0.123 30.361 30.300 -0.104 0.000 1.053 279 R HN 0.378 nan 8.270 nan 0.000 0.714 280 L N -2.072 119.176 121.223 0.042 0.000 2.425 280 L HA -0.130 4.210 4.340 0.000 0.000 0.492 280 L C 0.696 177.594 176.870 0.046 0.000 0.822 280 L CA 0.628 55.504 54.840 0.059 0.000 2.099 280 L CB -0.661 41.438 42.059 0.066 0.000 1.690 280 L HN 0.562 nan 8.230 nan 0.000 0.481 281 D N 1.413 121.827 120.400 0.024 0.000 2.116 281 D HA -0.239 4.401 4.640 0.000 0.000 0.193 281 D C 1.286 177.605 176.300 0.033 0.000 0.998 281 D CA 2.352 56.365 54.000 0.022 0.000 0.836 281 D CB 0.239 41.042 40.800 0.006 0.000 0.951 281 D HN 0.360 nan 8.370 nan 0.000 0.449 282 D N -0.132 120.292 120.400 0.040 0.000 2.286 282 D HA -0.230 4.410 4.640 0.000 0.000 0.195 282 D C 1.551 177.877 176.300 0.044 0.000 1.012 282 D CA 1.602 55.631 54.000 0.047 0.000 0.901 282 D CB -0.417 40.424 40.800 0.068 0.000 0.903 282 D HN 0.617 nan 8.370 nan 0.000 0.451 283 M N -1.591 118.039 119.600 0.049 0.000 2.596 283 M HA 0.278 4.758 4.480 0.000 0.000 0.364 283 M C 1.070 177.401 176.300 0.052 0.000 1.158 283 M CA -0.258 55.072 55.300 0.049 0.000 0.940 283 M CB 1.067 33.701 32.600 0.056 0.000 1.388 283 M HN -0.154 nan 8.290 nan 0.000 0.522 284 S N -0.167 115.560 115.700 0.045 0.000 2.527 284 S HA 0.009 4.479 4.470 0.000 0.000 0.222 284 S C 1.313 175.933 174.600 0.033 0.000 0.985 284 S CA 0.548 58.773 58.200 0.043 0.000 0.921 284 S CB -0.459 62.760 63.200 0.033 0.000 0.772 284 S HN 0.579 nan 8.310 nan 0.000 0.529 285 S N 0.545 116.263 115.700 0.030 0.000 2.602 285 S HA 0.425 4.895 4.470 0.000 0.000 0.246 285 S C 0.822 175.437 174.600 0.026 0.000 1.009 285 S CA -0.543 57.670 58.200 0.023 0.000 1.052 285 S CB -0.409 62.802 63.200 0.019 0.000 0.778 285 S HN 0.594 nan 8.310 nan 0.000 0.455 286 I N 0.480 121.070 120.570 0.035 0.000 3.708 286 I HA 0.067 4.237 4.170 0.000 0.000 0.302 286 I C 1.175 177.315 176.117 0.039 0.000 1.255 286 I CA 0.293 61.616 61.300 0.037 0.000 1.362 286 I CB 0.396 38.425 38.000 0.049 0.000 1.100 286 I HN 0.154 nan 8.210 nan 0.000 0.434 287 V N 1.555 121.493 119.914 0.039 0.000 3.140 287 V HA -0.222 3.898 4.120 0.000 0.000 0.269 287 V C 1.692 177.801 176.094 0.025 0.000 1.149 287 V CA 1.496 63.818 62.300 0.036 0.000 1.162 287 V CB -1.038 30.800 31.823 0.026 0.000 0.756 287 V HN 0.551 nan 8.190 nan 0.000 0.523 288 Q N -1.178 118.634 119.800 0.020 0.000 2.342 288 Q HA 0.186 4.526 4.340 0.000 0.000 0.261 288 Q C 1.829 177.837 176.000 0.013 0.000 0.841 288 Q CA 0.128 55.940 55.803 0.014 0.000 0.969 288 Q CB -0.022 28.722 28.738 0.010 0.000 1.136 288 Q HN 0.431 nan 8.270 nan 0.000 0.528 289 K N 0.668 121.077 120.400 0.015 0.000 2.555 289 K HA 0.285 4.605 4.320 0.000 0.000 0.193 289 K C -0.085 176.522 176.600 0.011 0.000 1.032 289 K CA 0.758 57.051 56.287 0.010 0.000 1.004 289 K CB 0.385 32.892 32.500 0.011 0.000 0.804 289 K HN 0.109 nan 8.250 nan 0.000 0.496 290 A N 0.818 123.650 122.820 0.020 0.000 3.024 290 A HA 0.242 4.562 4.320 0.000 0.000 0.251 290 A C -2.510 175.093 177.584 0.032 0.000 1.267 290 A CA -0.723 51.329 52.037 0.025 0.000 1.050 290 A CB 0.348 19.366 19.000 0.031 0.000 1.400 290 A HN -0.093 nan 8.150 nan 0.000 0.756 291 P HA -0.146 nan 4.420 nan 0.000 0.227 291 P C 0.828 178.148 177.300 0.033 0.000 1.145 291 P CA 1.543 64.659 63.100 0.027 0.000 0.769 291 P CB 0.240 31.951 31.700 0.018 0.000 0.769 292 N N -0.761 117.960 118.700 0.036 0.000 2.218 292 N HA 0.136 4.876 4.740 0.000 0.000 0.231 292 N C -0.127 175.414 175.510 0.052 0.000 1.036 292 N CA -0.365 52.709 53.050 0.040 0.000 1.139 292 N CB -1.186 37.324 38.487 0.037 0.000 1.456 292 N HN -0.179 nan 8.380 nan 0.000 0.608 293 L N 0.579 121.834 121.223 0.053 0.000 3.565 293 L HA -0.237 4.103 4.340 0.000 0.000 0.574 293 L C -0.137 176.773 176.870 0.066 0.000 1.024 293 L CA 0.529 55.404 54.840 0.059 0.000 1.050 293 L CB -0.147 41.949 42.059 0.062 0.000 1.049 293 L HN 0.259 nan 8.230 nan 0.000 0.689 294 K N 3.631 124.064 120.400 0.056 0.000 2.367 294 K HA 0.446 4.766 4.320 0.000 0.000 0.194 294 K C 0.405 177.033 176.600 0.048 0.000 1.027 294 K CA 0.364 56.686 56.287 0.059 0.000 1.075 294 K CB 0.345 32.874 32.500 0.049 0.000 0.845 294 K HN 0.614 nan 8.250 nan 0.000 0.529 295 I N 1.019 121.613 120.570 0.040 0.000 2.499 295 I HA 0.354 4.524 4.170 0.000 0.000 0.288 295 I C -2.022 174.106 176.117 0.019 0.000 1.048 295 I CA -1.450 59.872 61.300 0.036 0.000 1.062 295 I CB 1.509 39.530 38.000 0.036 0.000 1.238 295 I HN -0.132 nan 8.210 nan 0.000 0.426 296 L N 8.019 129.252 121.223 0.017 0.000 2.476 296 L HA 0.498 4.838 4.340 0.000 0.000 0.269 296 L C -1.654 175.231 176.870 0.025 0.000 0.965 296 L CA -0.146 54.693 54.840 -0.001 0.000 0.845 296 L CB 1.811 43.861 42.059 -0.016 0.000 1.259 296 L HN 0.646 nan 8.230 nan 0.000 0.403 297 N N 5.111 123.788 118.700 -0.038 0.000 2.417 297 N HA 0.523 5.263 4.740 0.000 0.000 0.274 297 N C -0.730 174.786 175.510 0.010 0.000 0.987 297 N CA -0.580 52.451 53.050 -0.031 0.000 0.912 297 N CB 0.977 39.207 38.487 -0.428 0.000 1.177 297 N HN 0.805 nan 8.380 nan 0.000 0.490 298 L N 2.235 123.519 121.223 0.102 0.000 3.218 298 L HA 0.297 4.637 4.340 0.000 0.000 0.279 298 L C 0.116 177.052 176.870 0.111 0.000 1.287 298 L CA -0.349 54.538 54.840 0.079 0.000 1.024 298 L CB 0.597 42.700 42.059 0.074 0.000 1.409 298 L HN 0.413 nan 8.230 nan 0.000 0.580 299 S N 0.535 116.325 115.700 0.149 0.000 2.576 299 S HA 0.286 4.756 4.470 0.000 0.000 0.272 299 S C 1.289 175.948 174.600 0.100 0.000 1.352 299 S CA 0.393 58.697 58.200 0.173 0.000 1.021 299 S CB 0.775 64.136 63.200 0.268 0.000 0.887 299 S HN 0.664 nan 8.310 nan 0.000 0.542 300 G N 2.184 111.040 108.800 0.093 0.000 2.393 300 G HA2 -0.221 3.739 3.960 0.000 0.000 0.299 300 G HA3 -0.221 3.739 3.960 0.000 0.000 0.299 300 G C -0.177 174.752 174.900 0.048 0.000 0.990 300 G CA -0.115 45.021 45.100 0.061 0.000 1.118 300 G HN 0.615 nan 8.290 nan 0.000 0.513 301 N N -0.418 118.317 118.700 0.057 0.000 2.545 301 N HA 0.404 5.144 4.740 0.000 0.000 0.289 301 N C -0.128 175.419 175.510 0.062 0.000 1.279 301 N CA -0.742 52.340 53.050 0.054 0.000 0.824 301 N CB 1.015 39.542 38.487 0.066 0.000 1.395 301 N HN 0.331 nan 8.380 nan 0.000 0.526 302 E N 1.136 121.380 120.200 0.073 0.000 2.597 302 E HA 0.264 4.614 4.350 0.000 0.000 0.235 302 E C -0.514 176.162 176.600 0.125 0.000 1.155 302 E CA -0.059 56.394 56.400 0.089 0.000 1.199 302 E CB 0.053 29.801 29.700 0.079 0.000 1.409 302 E HN 0.222 nan 8.360 nan 0.000 0.453 303 L N 2.692 123.977 121.223 0.104 0.000 2.315 303 L HA 0.181 4.521 4.340 0.000 0.000 0.278 303 L C 1.273 178.192 176.870 0.081 0.000 1.088 303 L CA -0.529 54.372 54.840 0.101 0.000 0.899 303 L CB 0.365 42.485 42.059 0.101 0.000 1.277 303 L HN 0.038 nan 8.230 nan 0.000 0.431 304 K N 0.249 120.692 120.400 0.071 0.000 2.097 304 K HA 0.063 4.383 4.320 0.000 0.000 0.205 304 K C 0.699 177.326 176.600 0.046 0.000 1.050 304 K CA 0.495 56.812 56.287 0.050 0.000 0.938 304 K CB 0.008 32.532 32.500 0.039 0.000 0.718 304 K HN 0.355 nan 8.250 nan 0.000 0.442 305 S N 0.942 116.671 115.700 0.050 0.000 2.578 305 S HA 0.102 4.572 4.470 0.000 0.000 0.283 305 S C 0.965 175.621 174.600 0.094 0.000 1.195 305 S CA -0.603 57.629 58.200 0.052 0.000 1.050 305 S CB 2.229 65.448 63.200 0.032 0.000 1.012 305 S HN 0.214 nan 8.310 nan 0.000 0.511 306 E N 1.479 121.749 120.200 0.117 0.000 2.481 306 E HA -0.015 4.335 4.350 0.000 0.000 0.195 306 E C 1.072 177.762 176.600 0.149 0.000 1.047 306 E CA 0.341 56.860 56.400 0.199 0.000 0.867 306 E CB 0.161 30.032 29.700 0.286 0.000 0.858 306 E HN 0.410 nan 8.360 nan 0.000 0.513 307 R N 0.417 120.974 120.500 0.096 0.000 2.161 307 R HA -0.006 4.334 4.340 0.000 0.000 0.213 307 R C 1.771 178.115 176.300 0.072 0.000 1.055 307 R CA 0.350 56.493 56.100 0.072 0.000 0.996 307 R CB -0.005 30.320 30.300 0.040 0.000 0.901 307 R HN 0.215 nan 8.270 nan 0.000 0.456 308 E N 1.371 121.617 120.200 0.076 0.000 2.130 308 E HA -0.176 4.174 4.350 0.000 0.000 0.196 308 E C 2.082 178.741 176.600 0.098 0.000 0.998 308 E CA 0.899 57.342 56.400 0.072 0.000 0.806 308 E CB -0.216 29.530 29.700 0.077 0.000 0.738 308 E HN 0.344 nan 8.360 nan 0.000 0.459 309 L N 1.041 122.343 121.223 0.132 0.000 2.291 309 L HA -0.109 4.231 4.340 0.000 0.000 0.214 309 L C 2.181 179.158 176.870 0.180 0.000 1.120 309 L CA 0.808 55.759 54.840 0.185 0.000 0.799 309 L CB -0.289 41.908 42.059 0.229 0.000 0.925 309 L HN 0.054 nan 8.230 nan 0.000 0.446 310 D N 0.186 120.655 120.400 0.114 0.000 2.310 310 D HA -0.151 4.489 4.640 0.000 0.000 0.212 310 D C 1.969 178.299 176.300 0.050 0.000 0.965 310 D CA 0.630 54.669 54.000 0.065 0.000 0.879 310 D CB 0.339 41.165 40.800 0.044 0.000 0.921 310 D HN 0.206 nan 8.370 nan 0.000 0.510 311 K N 0.618 121.059 120.400 0.067 0.000 2.063 311 K HA -0.133 4.187 4.320 0.000 0.000 0.208 311 K C 2.050 178.688 176.600 0.064 0.000 1.048 311 K CA 0.840 57.159 56.287 0.054 0.000 0.928 311 K CB -0.096 32.438 32.500 0.055 0.000 0.713 311 K HN 0.426 nan 8.250 nan 0.000 0.442 312 I N -2.245 118.394 120.570 0.115 0.000 3.941 312 I HA 0.123 4.293 4.170 0.000 0.000 0.335 312 I C 1.593 177.781 176.117 0.118 0.000 1.402 312 I CA -0.155 61.238 61.300 0.155 0.000 1.112 312 I CB 0.168 38.312 38.000 0.241 0.000 1.043 312 I HN -0.102 nan 8.210 nan 0.000 0.395 313 K N 2.209 122.597 120.400 -0.020 0.000 2.184 313 K HA -0.193 4.127 4.320 0.000 0.000 0.210 313 K C 1.546 177.854 176.600 -0.487 0.000 1.048 313 K CA 1.835 57.949 56.287 -0.290 0.000 0.931 313 K CB -0.403 32.004 32.500 -0.155 0.000 0.718 313 K HN 0.656 nan 8.250 nan 0.000 0.465 314 G N 0.707 109.380 108.800 -0.210 0.000 2.355 314 G HA2 0.046 4.006 3.960 0.000 0.000 0.175 314 G HA3 0.046 4.006 3.960 0.000 0.000 0.175 314 G C -0.178 174.635 174.900 -0.146 0.000 1.624 314 G CA 0.354 45.361 45.100 -0.155 0.000 1.021 314 G HN 0.432 nan 8.290 nan 0.000 0.465 315 L N -2.157 119.083 121.223 0.029 0.000 0.944 315 L HA -0.139 4.201 4.340 0.000 0.000 0.364 315 L C 0.086 177.059 176.870 0.171 0.000 1.005 315 L CA 0.293 55.224 54.840 0.152 0.000 1.210 315 L CB -0.225 42.023 42.059 0.316 0.000 0.050 315 L HN 0.407 nan 8.230 nan 0.000 0.207 316 K N 2.949 123.443 120.400 0.157 0.000 2.994 316 K HA 0.369 4.689 4.320 0.000 0.000 0.231 316 K C -0.121 176.586 176.600 0.179 0.000 1.174 316 K CA -0.114 56.257 56.287 0.140 0.000 1.221 316 K CB -0.168 32.379 32.500 0.077 0.000 1.166 316 K HN 0.363 nan 8.250 nan 0.000 0.453 317 L N 1.678 123.079 121.223 0.296 0.000 2.700 317 L HA -0.071 4.269 4.340 0.000 0.000 0.272 317 L C 1.334 178.272 176.870 0.113 0.000 1.176 317 L CA 0.442 55.375 54.840 0.155 0.000 0.961 317 L CB 0.060 42.082 42.059 -0.062 0.000 1.249 317 L HN 0.300 nan 8.230 nan 0.000 0.487 318 E N 2.166 122.404 120.200 0.063 0.000 2.102 318 E HA -0.042 4.308 4.350 0.000 0.000 0.190 318 E C 0.405 177.015 176.600 0.016 0.000 0.971 318 E CA 0.535 56.960 56.400 0.043 0.000 0.821 318 E CB 0.383 30.104 29.700 0.036 0.000 0.777 318 E HN 0.585 nan 8.360 nan 0.000 0.460 319 E N 1.119 121.333 120.200 0.022 0.000 2.165 319 E HA 0.327 4.677 4.350 0.000 0.000 0.266 319 E C -1.720 174.902 176.600 0.036 0.000 0.889 319 E CA -0.551 55.873 56.400 0.040 0.000 0.756 319 E CB 1.073 30.844 29.700 0.119 0.000 1.131 319 E HN -0.101 nan 8.360 nan 0.000 0.411 320 L N 5.714 126.921 121.223 -0.027 0.000 2.356 320 L HA 0.553 4.893 4.340 0.000 0.000 0.277 320 L C -2.027 174.858 176.870 0.025 0.000 0.996 320 L CA -0.418 54.387 54.840 -0.058 0.000 0.822 320 L CB 0.978 42.861 42.059 -0.293 0.000 1.256 320 L HN 0.564 nan 8.230 nan 0.000 0.413 321 W N 6.383 127.628 121.300 -0.091 0.000 2.318 321 W HA 0.635 5.295 4.660 -0.000 0.000 0.315 321 W C -0.289 176.222 176.519 -0.014 0.000 1.033 321 W CA -0.180 57.144 57.345 -0.036 0.000 1.275 321 W CB 1.313 30.761 29.460 -0.021 0.000 1.250 321 W HN 0.470 nan 8.180 nan 0.000 0.421 322 L N 1.614 122.941 121.223 0.174 0.000 2.679 322 L HA 0.449 4.789 4.340 0.000 0.000 0.217 322 L C -0.007 176.956 176.870 0.155 0.000 1.659 322 L CA -0.745 54.193 54.840 0.162 0.000 2.908 322 L CB -0.465 41.703 42.059 0.182 0.000 2.698 322 L HN 0.427 nan 8.230 nan 0.000 0.828 323 D N -0.274 120.192 120.400 0.110 0.000 11.055 323 D HA -0.077 4.563 4.640 0.000 0.000 0.361 323 D C 0.620 176.963 176.300 0.071 0.000 3.064 323 D CA 1.020 55.053 54.000 0.055 0.000 2.586 323 D CB -1.022 39.809 40.800 0.052 0.000 1.099 323 D HN 1.009 nan 8.370 nan 0.000 0.924 324 G N 0.887 109.713 108.800 0.042 0.000 2.212 324 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 324 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 324 G C 0.091 175.017 174.900 0.043 0.000 0.978 324 G CA 0.430 45.559 45.100 0.049 0.000 0.632 324 G HN 0.890 nan 8.290 nan 0.000 0.537 325 N N 1.312 120.037 118.700 0.042 0.000 2.485 325 N HA 0.413 5.153 4.740 0.000 0.000 0.243 325 N C 0.349 175.873 175.510 0.024 0.000 0.987 325 N CA 0.503 53.580 53.050 0.046 0.000 0.940 325 N CB 1.391 39.919 38.487 0.067 0.000 1.122 325 N HN 0.513 nan 8.380 nan 0.000 0.509 326 S N 2.286 118.000 115.700 0.025 0.000 2.670 326 S HA 0.115 4.585 4.470 0.000 0.000 0.328 326 S C 0.885 175.498 174.600 0.021 0.000 1.179 326 S CA -0.289 57.919 58.200 0.013 0.000 1.194 326 S CB -0.505 62.704 63.200 0.015 0.000 1.359 326 S HN 0.556 nan 8.310 nan 0.000 0.555 327 L N -0.569 120.667 121.223 0.022 0.000 4.462 327 L HA 0.381 4.721 4.340 0.000 0.000 0.441 327 L C 0.841 177.785 176.870 0.124 0.000 1.051 327 L CA -0.108 54.770 54.840 0.064 0.000 1.640 327 L CB -0.977 41.153 42.059 0.117 0.000 1.727 327 L HN 0.517 nan 8.230 nan 0.000 0.627 328 C N 0.190 119.500 119.300 0.017 0.000 2.576 328 C HA 0.223 4.683 4.460 0.000 0.000 0.267 328 C C 1.346 176.359 174.990 0.038 0.000 1.364 328 C CA 0.428 59.429 59.018 -0.028 0.000 1.723 328 C CB -1.428 26.144 27.740 -0.280 0.000 1.778 328 C HN 0.545 nan 8.230 nan 0.000 0.572 329 D N 0.288 120.691 120.400 0.004 0.000 2.340 329 D HA -0.023 4.617 4.640 0.000 0.000 0.220 329 D C 1.857 178.119 176.300 -0.063 0.000 1.039 329 D CA 0.702 54.689 54.000 -0.021 0.000 0.866 329 D CB 0.006 40.790 40.800 -0.026 0.000 0.913 329 D HN 0.305 nan 8.370 nan 0.000 0.523 330 T N -0.498 113.980 114.554 -0.125 0.000 3.044 330 T HA 0.157 4.507 4.350 0.000 0.000 0.250 330 T C -0.155 174.192 174.700 -0.587 0.000 1.081 330 T CA 0.102 61.974 62.100 -0.380 0.000 1.040 330 T CB 0.179 68.734 68.868 -0.521 0.000 0.962 330 T HN -0.031 nan 8.240 nan 0.000 0.506 331 F N 0.733 120.653 119.950 -0.050 0.000 2.469 331 F HA 0.522 5.049 4.527 0.000 0.000 0.332 331 F C 1.078 176.865 175.800 -0.022 0.000 1.103 331 F CA -1.310 56.678 58.000 -0.019 0.000 0.979 331 F CB 1.261 40.262 39.000 0.002 0.000 1.137 331 F HN -0.310 nan 8.300 nan 0.000 0.463 332 R N 0.790 121.373 120.500 0.138 0.000 2.313 332 R HA 0.031 4.371 4.340 0.000 0.000 0.199 332 R C -0.728 175.623 176.300 0.084 0.000 0.958 332 R CA 0.563 56.709 56.100 0.077 0.000 1.047 332 R CB -0.247 30.080 30.300 0.046 0.000 0.955 332 R HN 0.882 nan 8.270 nan 0.000 0.481 333 D N -2.993 117.482 120.400 0.125 0.000 2.692 333 D HA -0.067 4.573 4.640 0.000 0.000 0.303 333 D C -0.213 176.146 176.300 0.099 0.000 1.278 333 D CA -0.635 53.417 54.000 0.088 0.000 0.852 333 D CB 0.522 41.364 40.800 0.070 0.000 1.375 333 D HN -0.260 nan 8.370 nan 0.000 0.453 334 Q N -0.205 119.631 119.800 0.060 0.000 2.432 334 Q HA 0.177 4.517 4.340 0.000 0.000 0.205 334 Q C 1.105 177.122 176.000 0.027 0.000 0.945 334 Q CA 1.266 57.103 55.803 0.056 0.000 0.924 334 Q CB -0.004 28.736 28.738 0.003 0.000 1.016 334 Q HN 0.440 nan 8.270 nan 0.000 0.503 335 S N -1.329 114.389 115.700 0.030 0.000 2.327 335 S HA -0.057 4.413 4.470 0.000 0.000 0.213 335 S C 1.811 176.418 174.600 0.012 0.000 1.032 335 S CA 1.162 59.365 58.200 0.006 0.000 0.960 335 S CB -0.723 62.489 63.200 0.020 0.000 0.900 335 S HN 0.379 nan 8.310 nan 0.000 0.469 336 T N 1.614 116.215 114.554 0.078 0.000 2.680 336 T HA -0.217 4.133 4.350 0.000 0.000 0.268 336 T C 1.591 176.329 174.700 0.062 0.000 1.033 336 T CA 1.970 64.152 62.100 0.137 0.000 1.152 336 T CB -0.565 68.469 68.868 0.277 0.000 0.859 336 T HN 0.496 nan 8.240 nan 0.000 0.452 337 Y N 2.356 122.490 120.300 -0.277 0.000 2.421 337 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 337 Y C 1.763 177.423 175.900 -0.400 0.000 1.136 337 Y CA 0.405 58.066 58.100 -0.732 0.000 1.255 337 Y CB -0.562 37.414 38.460 -0.806 0.000 0.991 337 Y HN 0.391 nan 8.280 nan 0.000 0.552 338 I N -2.267 118.057 120.570 -0.410 0.000 2.584 338 I HA -0.007 4.163 4.170 0.000 0.000 0.255 338 I C 2.165 178.152 176.117 -0.217 0.000 1.145 338 I CA 1.433 62.489 61.300 -0.407 0.000 1.462 338 I CB -1.072 36.764 38.000 -0.272 0.000 1.102 338 I HN -0.072 nan 8.210 nan 0.000 0.433 339 S N 0.966 116.595 115.700 -0.118 0.000 2.470 339 S HA 0.261 4.731 4.470 0.000 0.000 0.225 339 S C 2.133 176.735 174.600 0.002 0.000 1.006 339 S CA 0.753 58.930 58.200 -0.039 0.000 0.934 339 S CB -0.223 62.975 63.200 -0.003 0.000 0.778 339 S HN 0.598 nan 8.310 nan 0.000 0.517 340 A N 0.604 123.429 122.820 0.008 0.000 2.119 340 A HA 0.143 4.463 4.320 0.000 0.000 0.216 340 A C 1.668 179.294 177.584 0.069 0.000 1.152 340 A CA 0.812 52.915 52.037 0.110 0.000 0.708 340 A CB -0.261 18.911 19.000 0.286 0.000 0.805 340 A HN 0.399 nan 8.150 nan 0.000 0.460 341 I N -1.582 118.967 120.570 -0.035 0.000 3.265 341 I HA 0.143 4.313 4.170 0.000 0.000 0.282 341 I C 1.991 178.149 176.117 0.067 0.000 1.207 341 I CA 0.497 61.797 61.300 0.000 0.000 1.449 341 I CB -0.251 37.638 38.000 -0.185 0.000 1.121 341 I HN 0.138 nan 8.210 nan 0.000 0.442 342 R N 1.069 121.571 120.500 0.004 0.000 2.293 342 R HA -0.086 4.254 4.340 0.000 0.000 0.219 342 R C 1.764 178.088 176.300 0.039 0.000 1.091 342 R CA 1.080 57.193 56.100 0.023 0.000 1.004 342 R CB -0.225 30.066 30.300 -0.014 0.000 0.865 342 R HN 0.426 nan 8.270 nan 0.000 0.469 343 E N -0.571 119.657 120.200 0.047 0.000 2.004 343 E HA -0.125 4.225 4.350 0.000 0.000 0.192 343 E C 1.878 178.466 176.600 -0.019 0.000 0.987 343 E CA 1.169 57.584 56.400 0.025 0.000 0.822 343 E CB -0.071 29.655 29.700 0.044 0.000 0.779 343 E HN 0.087 nan 8.360 nan 0.000 0.458 344 R N -0.192 120.300 120.500 -0.013 0.000 2.193 344 R HA -0.027 4.313 4.340 0.000 0.000 0.229 344 R C 0.003 175.897 176.300 -0.677 0.000 1.110 344 R CA 0.853 56.793 56.100 -0.267 0.000 0.988 344 R CB -0.018 30.166 30.300 -0.193 0.000 0.871 344 R HN 0.066 nan 8.270 nan 0.000 0.458 345 F N -0.773 119.173 119.950 -0.007 0.000 2.676 345 F HA 0.344 4.871 4.527 -0.000 0.000 0.371 345 F C -1.949 173.837 175.800 -0.024 0.000 1.141 345 F CA -2.610 55.383 58.000 -0.012 0.000 1.133 345 F CB 2.242 41.234 39.000 -0.013 0.000 1.376 345 F HN -0.166 nan 8.300 nan 0.000 0.491 346 P HA -0.034 nan 4.420 nan 0.000 0.251 346 P C 1.014 178.332 177.300 0.030 0.000 1.223 346 P CA 0.518 63.635 63.100 0.028 0.000 0.796 346 P CB 0.267 31.964 31.700 -0.005 0.000 1.068 347 K N -0.571 119.861 120.400 0.053 0.000 2.372 347 K HA 0.143 4.463 4.320 0.000 0.000 0.200 347 K C 0.316 176.941 176.600 0.042 0.000 1.022 347 K CA -0.551 55.760 56.287 0.040 0.000 1.125 347 K CB -0.692 31.834 32.500 0.045 0.000 0.855 347 K HN 0.105 nan 8.250 nan 0.000 0.524 348 L N 2.043 123.297 121.223 0.053 0.000 2.534 348 L HA 0.017 4.357 4.340 0.000 0.000 0.271 348 L C 0.598 177.456 176.870 -0.019 0.000 1.178 348 L CA 0.330 55.183 54.840 0.021 0.000 0.907 348 L CB 0.233 42.299 42.059 0.013 0.000 1.164 348 L HN 0.192 nan 8.230 nan 0.000 0.482 349 L N 4.114 125.322 121.223 -0.025 0.000 2.803 349 L HA 0.375 4.715 4.340 0.000 0.000 0.246 349 L C 0.692 177.534 176.870 -0.048 0.000 1.100 349 L CA -0.153 54.666 54.840 -0.035 0.000 0.919 349 L CB -0.028 42.018 42.059 -0.022 0.000 1.285 349 L HN 0.438 nan 8.230 nan 0.000 0.522 350 R N 1.673 122.143 120.500 -0.051 0.000 2.443 350 R HA 0.393 4.733 4.340 0.000 0.000 0.287 350 R C -1.488 174.737 176.300 -0.125 0.000 1.425 350 R CA -0.526 55.535 56.100 -0.065 0.000 1.300 350 R CB 1.770 32.060 30.300 -0.015 0.000 1.129 350 R HN -0.056 nan 8.270 nan 0.000 0.577 351 L N 4.003 125.117 121.223 -0.182 0.000 2.255 351 L HA 0.263 4.603 4.340 0.000 0.000 0.289 351 L C 0.094 176.728 176.870 -0.395 0.000 1.046 351 L CA 0.580 55.252 54.840 -0.280 0.000 0.816 351 L CB 0.513 42.371 42.059 -0.334 0.000 1.197 351 L HN 0.591 nan 8.230 nan 0.000 0.427 352 D N 4.184 124.194 120.400 -0.650 0.000 3.076 352 D HA -0.204 4.436 4.640 0.000 0.000 0.218 352 D C 0.888 176.350 176.300 -1.396 0.000 1.156 352 D CA 1.301 54.596 54.000 -1.175 0.000 0.921 352 D CB -1.042 39.420 40.800 -0.563 0.000 1.113 352 D HN 1.191 nan 8.370 nan 0.000 0.418 353 G N -0.347 107.944 108.800 -0.848 0.000 2.148 353 G HA2 -0.222 3.738 3.960 0.000 0.000 0.203 353 G HA3 -0.222 3.738 3.960 0.000 0.000 0.203 353 G C -0.074 174.690 174.900 -0.227 0.000 0.993 353 G CA 0.144 45.018 45.100 -0.377 0.000 0.661 353 G HN 0.580 nan 8.290 nan 0.000 0.518 354 H N 0.206 119.127 119.070 -0.248 0.000 2.637 354 H HA 0.407 4.963 4.556 0.000 0.000 0.363 354 H C -0.622 174.629 175.328 -0.129 0.000 1.131 354 H CA -0.700 55.254 56.048 -0.157 0.000 1.183 354 H CB 1.766 31.433 29.762 -0.158 0.000 1.637 354 H HN 0.299 nan 8.280 nan 0.000 0.531 355 E N 2.731 122.915 120.200 -0.027 0.000 2.290 355 E HA 0.220 4.570 4.350 0.000 0.000 0.277 355 E C -0.284 176.301 176.600 -0.025 0.000 1.035 355 E CA -0.242 56.136 56.400 -0.036 0.000 0.873 355 E CB 0.969 30.642 29.700 -0.046 0.000 1.029 355 E HN 0.223 nan 8.360 nan 0.000 0.419 356 L N 4.394 125.589 121.223 -0.046 0.000 2.344 356 L HA 0.552 4.892 4.340 0.000 0.000 0.272 356 L C -1.975 174.862 176.870 -0.055 0.000 1.035 356 L CA -2.280 52.527 54.840 -0.055 0.000 0.807 356 L CB 0.607 42.619 42.059 -0.080 0.000 1.237 356 L HN 0.366 nan 8.230 nan 0.000 0.442 357 P HA 0.387 nan 4.420 nan 0.000 0.276 357 P C -2.549 174.719 177.300 -0.053 0.000 1.252 357 P CA -0.862 62.203 63.100 -0.058 0.000 0.802 357 P CB 0.178 31.850 31.700 -0.047 0.000 1.035 358 P HA 0.408 nan 4.420 nan 0.000 0.309 358 P C -2.281 175.000 177.300 -0.032 0.000 1.302 358 P CA -1.902 61.172 63.100 -0.042 0.000 0.835 358 P CB 0.288 31.959 31.700 -0.047 0.000 1.324 359 P HA 0.046 nan 4.420 nan 0.000 0.229 359 P C 0.004 177.296 177.300 -0.013 0.000 1.150 359 P CA 1.130 64.221 63.100 -0.014 0.000 0.765 359 P CB -0.156 31.538 31.700 -0.010 0.000 0.783 360 I N -1.255 119.301 120.570 -0.024 0.000 2.336 360 I HA 0.280 4.450 4.170 0.000 0.000 0.292 360 I C 1.171 177.263 176.117 -0.043 0.000 0.991 360 I CA -0.543 60.741 61.300 -0.026 0.000 1.227 360 I CB 1.489 39.466 38.000 -0.038 0.000 1.366 360 I HN -0.183 nan 8.210 nan 0.000 0.466 361 A N 5.594 128.407 122.820 -0.011 0.000 2.109 361 A HA 0.260 4.580 4.320 0.000 0.000 0.220 361 A C 0.759 178.305 177.584 -0.063 0.000 1.613 361 A CA 0.833 52.874 52.037 0.006 0.000 0.620 361 A CB -0.282 18.772 19.000 0.090 0.000 1.212 361 A HN 0.562 nan 8.150 nan 0.000 0.508 362 F N 0.422 120.371 119.950 -0.002 0.000 2.679 362 F HA 0.351 4.878 4.527 -0.000 0.000 0.354 362 F C -0.296 175.503 175.800 -0.001 0.000 1.423 362 F CA -0.355 57.644 58.000 -0.002 0.000 1.141 362 F CB 0.580 39.579 39.000 -0.001 0.000 1.168 362 F HN 0.282 nan 8.300 nan 0.000 0.530 363 D N -1.231 119.215 120.400 0.077 0.000 3.557 363 D HA 0.208 4.848 4.640 0.000 0.000 0.331 363 D C -0.761 175.545 176.300 0.011 0.000 1.442 363 D CA -0.291 53.745 54.000 0.060 0.000 0.971 363 D CB 1.914 42.753 40.800 0.065 0.000 1.423 363 D HN -0.368 nan 8.370 nan 0.000 0.604 364 V N 2.205 122.127 119.914 0.013 0.000 2.484 364 V HA -0.006 4.114 4.120 0.000 0.000 0.276 364 V C 0.367 176.454 176.094 -0.011 0.000 0.976 364 V CA 1.094 63.394 62.300 0.001 0.000 1.141 364 V CB -1.165 30.661 31.823 0.005 0.000 0.975 364 V HN 0.422 nan 8.190 nan 0.000 0.466 365 E N 3.998 124.185 120.200 -0.021 0.000 2.490 365 E HA 0.867 5.217 4.350 0.000 0.000 0.176 365 E C 0.200 176.785 176.600 -0.025 0.000 0.781 365 E CA -0.658 55.724 56.400 -0.029 0.000 0.911 365 E CB 0.281 29.952 29.700 -0.049 0.000 2.014 365 E HN 1.283 nan 8.360 nan 0.000 0.388 366 A N -0.455 122.347 122.820 -0.030 0.000 3.434 366 A HA -0.026 4.294 4.320 0.000 0.000 0.248 366 A C -1.663 175.911 177.584 -0.017 0.000 1.326 366 A CA 0.086 52.108 52.037 -0.024 0.000 0.792 366 A CB -2.963 16.025 19.000 -0.020 0.000 1.015 366 A HN 0.558 nan 8.150 nan 0.000 0.533 367 P HA 0.207 nan 4.420 nan 0.000 0.282 367 P C 0.707 178.002 177.300 -0.009 0.000 1.273 367 P CA 0.526 63.620 63.100 -0.012 0.000 0.809 367 P CB -0.245 31.447 31.700 -0.012 0.000 1.246 368 T N -0.457 114.094 114.554 -0.005 0.000 2.746 368 T HA 0.023 4.373 4.350 0.000 0.000 0.267 368 T C 0.502 175.200 174.700 -0.004 0.000 1.022 368 T CA 1.090 63.188 62.100 -0.003 0.000 1.144 368 T CB -0.277 68.592 68.868 0.001 0.000 1.061 368 T HN 0.709 nan 8.240 nan 0.000 0.470 369 T N 1.078 115.630 114.554 -0.002 0.000 2.628 369 T HA 0.702 5.052 4.350 0.000 0.000 0.274 369 T C -1.746 172.953 174.700 -0.001 0.000 1.154 369 T CA -0.423 61.675 62.100 -0.003 0.000 1.144 369 T CB 0.465 69.329 68.868 -0.006 0.000 1.734 369 T HN 0.808 nan 8.240 nan 0.000 0.449 370 L N 1.643 122.865 121.223 -0.002 0.000 5.677 370 L HA 0.193 4.533 4.340 0.000 0.000 0.235 370 L C -2.526 174.342 176.870 -0.002 0.000 1.238 370 L CA -1.061 53.778 54.840 -0.001 0.000 0.755 370 L CB 0.111 42.170 42.059 0.000 0.000 1.447 370 L HN 0.613 nan 8.230 nan 0.000 0.237 371 P HA 0.306 nan 4.420 nan 0.000 0.335 371 P C -2.237 175.061 177.300 -0.003 0.000 1.416 371 P CA -0.289 62.809 63.100 -0.004 0.000 0.828 371 P CB -0.459 31.239 31.700 -0.003 0.000 1.966 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 372 P CB 0.000 31.699 31.700 -0.002 0.000 0.726