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 1pyb_1_B DATA FIRST_RESID 205 DATA SEQUENCE ALIGIEDFLK VDLRVAKVLS AERVEGSEKL LKLTLSLGDE ERTVVAGIAK DATA SEQUENCE YYTPEELVGK KIVIVANLKP RKIFGIESQG MILAASDGEN LSVIVPDRDV DATA SEQUENCE KEGAKLS 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.584 177.584 -0.001 0.000 1.274 205 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 205 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 206 L N -0.688 120.535 121.223 0.001 0.000 2.491 206 L HA 0.567 4.907 4.340 0.000 0.000 0.254 206 L C -0.225 176.648 176.870 0.005 0.000 1.048 206 L CA -1.062 53.781 54.840 0.005 0.000 0.855 206 L CB 2.042 44.107 42.059 0.011 0.000 1.466 206 L HN 0.325 nan 8.230 nan 0.000 0.409 207 I N 1.736 122.312 120.570 0.010 0.000 2.624 207 I HA -0.013 4.157 4.170 0.000 0.000 0.307 207 I C 1.386 177.517 176.117 0.023 0.000 1.191 207 I CA 0.307 61.615 61.300 0.012 0.000 1.708 207 I CB -0.051 37.959 38.000 0.016 0.000 1.521 207 I HN 0.770 nan 8.210 nan 0.000 0.805 208 G N 4.789 113.595 108.800 0.011 0.000 2.916 208 G HA2 0.003 3.963 3.960 0.000 0.000 0.205 208 G HA3 0.003 3.963 3.960 0.000 0.000 0.205 208 G C 1.206 176.129 174.900 0.038 0.000 1.163 208 G CA 0.170 45.282 45.100 0.020 0.000 0.821 208 G HN 0.612 nan 8.290 nan 0.000 0.515 209 I N -0.581 120.017 120.570 0.046 0.000 2.499 209 I HA 0.028 4.198 4.170 0.000 0.000 0.243 209 I C 2.527 178.722 176.117 0.130 0.000 1.085 209 I CA 0.498 61.843 61.300 0.074 0.000 1.422 209 I CB -0.160 37.863 38.000 0.038 0.000 1.165 209 I HN 0.137 nan 8.210 nan 0.000 0.440 210 E N 1.311 121.561 120.200 0.084 0.000 2.031 210 E HA -0.229 4.122 4.350 0.000 0.000 0.193 210 E C 1.711 178.359 176.600 0.080 0.000 0.994 210 E CA 1.519 57.961 56.400 0.070 0.000 0.800 210 E CB -0.142 29.583 29.700 0.043 0.000 0.752 210 E HN 0.432 nan 8.360 nan 0.000 0.447 211 D N 0.328 120.779 120.400 0.085 0.000 2.123 211 D HA -0.174 4.466 4.640 0.000 0.000 0.196 211 D C 1.820 178.188 176.300 0.113 0.000 0.992 211 D CA 0.857 54.905 54.000 0.080 0.000 0.833 211 D CB -0.265 40.581 40.800 0.076 0.000 0.954 211 D HN 0.068 nan 8.370 nan 0.000 0.455 212 F N 1.795 121.745 119.950 -0.000 0.000 2.075 212 F HA -0.152 4.375 4.527 0.000 0.000 0.297 212 F C 2.318 178.119 175.800 0.001 0.000 1.113 212 F CA 1.108 59.108 58.000 0.000 0.000 1.218 212 F CB -0.515 38.486 39.000 0.001 0.000 0.984 212 F HN -0.146 nan 8.300 nan 0.000 0.472 213 L N 0.072 121.319 121.223 0.040 0.000 2.079 213 L HA -0.268 4.072 4.340 0.000 0.000 0.210 213 L C 2.429 179.238 176.870 -0.101 0.000 1.081 213 L CA 1.603 56.405 54.840 -0.063 0.000 0.752 213 L CB -0.787 41.293 42.059 0.034 0.000 0.896 213 L HN 0.130 nan 8.230 nan 0.000 0.433 214 K N -0.090 120.278 120.400 -0.054 0.000 2.009 214 K HA -0.111 4.209 4.320 0.000 0.000 0.210 214 K C 0.945 177.496 176.600 -0.083 0.000 1.049 214 K CA 0.986 57.243 56.287 -0.049 0.000 0.929 214 K CB -0.296 32.193 32.500 -0.019 0.000 0.714 214 K HN 0.082 nan 8.250 nan 0.000 0.440 215 V N 3.919 123.764 119.914 -0.115 0.000 2.157 215 V HA -0.015 4.105 4.120 0.000 0.000 0.241 215 V C -0.411 175.558 176.094 -0.209 0.000 1.349 215 V CA 0.171 62.392 62.300 -0.132 0.000 1.319 215 V CB -0.715 31.043 31.823 -0.108 0.000 1.421 215 V HN 0.179 nan 8.190 nan 0.000 0.501 216 D N 4.620 124.925 120.400 -0.159 0.000 2.346 216 D HA 0.215 4.855 4.640 0.000 0.000 0.260 216 D C -0.044 176.178 176.300 -0.130 0.000 1.252 216 D CA 0.214 54.117 54.000 -0.163 0.000 0.895 216 D CB 1.466 42.204 40.800 -0.104 0.000 1.097 216 D HN 0.365 nan 8.370 nan 0.000 0.489 217 L N 3.022 124.154 121.223 -0.152 0.000 2.325 217 L HA 0.490 4.830 4.340 0.000 0.000 0.279 217 L C 0.669 177.501 176.870 -0.063 0.000 1.054 217 L CA -0.623 54.161 54.840 -0.093 0.000 0.804 217 L CB 1.256 43.261 42.059 -0.090 0.000 1.200 217 L HN 0.084 nan 8.230 nan 0.000 0.436 218 R N 1.474 121.951 120.500 -0.038 0.000 2.686 218 R HA 0.661 5.001 4.340 0.000 0.000 0.283 218 R C -1.303 174.990 176.300 -0.012 0.000 0.978 218 R CA -0.823 55.262 56.100 -0.024 0.000 0.897 218 R CB 2.749 33.035 30.300 -0.023 0.000 1.192 218 R HN 0.292 nan 8.270 nan 0.000 0.457 219 V N 1.815 121.725 119.914 -0.007 0.000 2.539 219 V HA 0.817 4.937 4.120 0.000 0.000 0.292 219 V C -0.103 175.988 176.094 -0.005 0.000 1.045 219 V CA -0.321 61.977 62.300 -0.003 0.000 0.945 219 V CB 1.460 33.284 31.823 0.002 0.000 0.993 219 V HN 0.970 nan 8.190 nan 0.000 0.464 220 A N 4.442 127.258 122.820 -0.006 0.000 2.609 220 A HA 0.754 5.074 4.320 0.000 0.000 0.291 220 A C -1.083 176.494 177.584 -0.012 0.000 1.096 220 A CA -0.978 51.054 52.037 -0.008 0.000 0.684 220 A CB 1.577 20.572 19.000 -0.007 0.000 1.282 220 A HN 0.724 nan 8.150 nan 0.000 0.412 221 K N 0.664 121.055 120.400 -0.015 0.000 2.156 221 K HA 0.547 4.868 4.320 0.000 0.000 0.271 221 K C -0.829 175.758 176.600 -0.022 0.000 0.995 221 K CA -0.679 55.595 56.287 -0.022 0.000 0.890 221 K CB 1.884 34.371 32.500 -0.021 0.000 1.073 221 K HN 0.347 nan 8.250 nan 0.000 0.454 222 V N 5.243 125.139 119.914 -0.031 0.000 2.427 222 V HA 0.001 4.121 4.120 0.000 0.000 0.268 222 V C 1.546 177.625 176.094 -0.025 0.000 1.046 222 V CA -0.058 62.226 62.300 -0.027 0.000 0.970 222 V CB 0.138 31.938 31.823 -0.038 0.000 1.001 222 V HN 0.748 nan 8.190 nan 0.000 0.476 223 L N 3.502 124.715 121.223 -0.016 0.000 2.044 223 L HA 0.024 4.365 4.340 0.000 0.000 0.205 223 L C 1.076 177.938 176.870 -0.014 0.000 1.075 223 L CA 1.373 56.204 54.840 -0.014 0.000 0.747 223 L CB -0.166 41.887 42.059 -0.009 0.000 0.903 223 L HN 0.893 nan 8.230 nan 0.000 0.435 224 S N -2.124 113.570 115.700 -0.010 0.000 2.636 224 S HA 0.718 5.188 4.470 0.000 0.000 0.268 224 S C -1.057 173.542 174.600 -0.001 0.000 1.159 224 S CA -0.531 57.665 58.200 -0.007 0.000 0.815 224 S CB 2.056 65.254 63.200 -0.004 0.000 1.130 224 S HN 0.066 nan 8.310 nan 0.000 0.471 225 A N 0.879 123.701 122.820 0.003 0.000 2.409 225 A HA 0.658 4.978 4.320 0.000 0.000 0.300 225 A C -0.290 177.303 177.584 0.015 0.000 1.273 225 A CA -0.648 51.397 52.037 0.013 0.000 0.774 225 A CB 0.074 19.085 19.000 0.018 0.000 1.144 225 A HN 0.708 nan 8.150 nan 0.000 0.472 226 E N 2.228 122.437 120.200 0.015 0.000 2.398 226 E HA 0.353 4.703 4.350 0.000 0.000 0.263 226 E C 0.064 176.676 176.600 0.019 0.000 1.046 226 E CA -0.281 56.128 56.400 0.015 0.000 0.908 226 E CB 0.845 30.553 29.700 0.013 0.000 0.963 226 E HN 0.673 nan 8.360 nan 0.000 0.431 227 R N 0.701 121.211 120.500 0.016 0.000 2.686 227 R HA 0.459 4.799 4.340 0.000 0.000 0.283 227 R C -1.079 175.229 176.300 0.014 0.000 0.978 227 R CA -0.781 55.330 56.100 0.018 0.000 0.897 227 R CB 0.434 30.745 30.300 0.018 0.000 1.192 227 R HN 0.262 nan 8.270 nan 0.000 0.457 228 V N 2.162 122.084 119.914 0.014 0.000 3.036 228 V HA 0.103 4.223 4.120 0.000 0.000 0.308 228 V C 1.847 177.945 176.094 0.007 0.000 1.070 228 V CA -0.475 61.831 62.300 0.009 0.000 1.056 228 V CB 1.167 32.995 31.823 0.008 0.000 1.084 228 V HN 0.828 nan 8.190 nan 0.000 0.471 229 E N 1.702 121.903 120.200 0.002 0.000 2.114 229 E HA -0.101 4.249 4.350 0.000 0.000 0.199 229 E C 0.855 177.456 176.600 0.002 0.000 1.008 229 E CA 1.469 57.870 56.400 0.001 0.000 0.810 229 E CB 0.014 29.712 29.700 -0.002 0.000 0.739 229 E HN 0.902 nan 8.360 nan 0.000 0.456 230 G N 0.216 109.018 108.800 0.002 0.000 1.885 230 G HA2 0.339 4.299 3.960 0.000 0.000 0.309 230 G HA3 0.339 4.299 3.960 0.000 0.000 0.309 230 G C -1.196 173.706 174.900 0.003 0.000 1.751 230 G CA -0.195 44.907 45.100 0.004 0.000 0.949 230 G HN 0.122 nan 8.290 nan 0.000 0.564 231 S N 0.545 116.250 115.700 0.009 0.000 2.537 231 S HA 0.489 4.959 4.470 0.000 0.000 0.271 231 S C -0.263 174.350 174.600 0.021 0.000 1.148 231 S CA -0.987 57.221 58.200 0.012 0.000 0.868 231 S CB 2.027 65.234 63.200 0.012 0.000 1.115 231 S HN 0.447 nan 8.310 nan 0.000 0.461 232 E N 1.209 121.424 120.200 0.025 0.000 2.424 232 E HA 0.185 4.535 4.350 0.000 0.000 0.237 232 E C -0.332 176.292 176.600 0.039 0.000 1.381 232 E CA -0.051 56.367 56.400 0.030 0.000 1.587 232 E CB -0.075 29.642 29.700 0.028 0.000 1.398 232 E HN 0.390 nan 8.360 nan 0.000 0.439 233 K N 1.441 121.866 120.400 0.041 0.000 2.610 233 K HA 0.226 4.546 4.320 0.000 0.000 0.274 233 K C -1.643 174.984 176.600 0.045 0.000 1.049 233 K CA -0.160 56.156 56.287 0.049 0.000 0.945 233 K CB 0.643 33.181 32.500 0.063 0.000 1.313 233 K HN 0.084 nan 8.250 nan 0.000 0.463 234 L N 2.398 123.649 121.223 0.046 0.000 2.532 234 L HA 0.541 4.881 4.340 0.000 0.000 0.245 234 L C 0.115 177.015 176.870 0.050 0.000 1.319 234 L CA -1.306 53.560 54.840 0.043 0.000 1.365 234 L CB 0.524 42.606 42.059 0.038 0.000 1.736 234 L HN 0.600 nan 8.230 nan 0.000 0.517 235 L N 0.658 121.910 121.223 0.047 0.000 3.550 235 L HA -0.181 4.159 4.340 0.000 0.000 0.523 235 L C -0.528 176.370 176.870 0.046 0.000 1.312 235 L CA 0.273 55.144 54.840 0.052 0.000 0.864 235 L CB -1.480 40.625 42.059 0.076 0.000 1.592 235 L HN 0.564 nan 8.230 nan 0.000 0.859 236 K N 1.813 122.234 120.400 0.035 0.000 2.083 236 K HA 0.356 4.676 4.320 0.000 0.000 0.246 236 K C 0.273 176.888 176.600 0.025 0.000 1.160 236 K CA -0.261 56.044 56.287 0.030 0.000 1.060 236 K CB 0.200 32.715 32.500 0.025 0.000 1.417 236 K HN 0.318 nan 8.250 nan 0.000 0.329 237 L N 2.899 124.139 121.223 0.027 0.000 2.477 237 L HA 0.011 4.351 4.340 0.000 0.000 0.272 237 L C 0.918 177.795 176.870 0.012 0.000 1.157 237 L CA -0.038 54.813 54.840 0.018 0.000 0.889 237 L CB -0.125 41.947 42.059 0.021 0.000 1.158 237 L HN 0.521 nan 8.230 nan 0.000 0.473 238 T N 1.997 116.555 114.554 0.006 0.000 3.414 238 T HA 0.406 4.756 4.350 0.000 0.000 0.304 238 T C -0.008 174.692 174.700 -0.000 0.000 1.241 238 T CA -0.615 61.487 62.100 0.003 0.000 1.076 238 T CB -0.479 68.390 68.868 0.002 0.000 1.134 238 T HN 0.311 nan 8.240 nan 0.000 0.759 239 L N 3.577 124.801 121.223 0.001 0.000 2.325 239 L HA 0.265 4.605 4.340 0.000 0.000 0.284 239 L C 0.733 177.601 176.870 -0.003 0.000 1.089 239 L CA -0.501 54.338 54.840 -0.002 0.000 0.836 239 L CB 0.528 42.587 42.059 0.000 0.000 1.184 239 L HN 0.692 nan 8.230 nan 0.000 0.444 240 S N 4.457 120.154 115.700 -0.005 0.000 2.473 240 S HA 0.363 4.833 4.470 0.000 0.000 0.312 240 S C 0.106 174.703 174.600 -0.006 0.000 1.087 240 S CA -0.780 57.417 58.200 -0.006 0.000 1.077 240 S CB 0.090 63.287 63.200 -0.006 0.000 1.065 240 S HN 0.483 nan 8.310 nan 0.000 0.510 241 L N 4.181 125.400 121.223 -0.006 0.000 2.449 241 L HA 0.233 4.573 4.340 0.000 0.000 0.266 241 L C 1.680 178.545 176.870 -0.007 0.000 1.321 241 L CA 0.276 55.112 54.840 -0.007 0.000 1.194 241 L CB -1.691 40.363 42.059 -0.008 0.000 1.384 241 L HN 1.120 nan 8.230 nan 0.000 0.438 242 G N 1.595 110.391 108.800 -0.007 0.000 4.610 242 G HA2 -0.371 3.589 3.960 0.000 0.000 0.323 242 G HA3 -0.371 3.589 3.960 0.000 0.000 0.323 242 G C 0.772 175.669 174.900 -0.006 0.000 1.377 242 G CA 0.526 45.622 45.100 -0.006 0.000 1.023 242 G HN 0.521 nan 8.290 nan 0.000 0.755 243 D N 1.776 122.172 120.400 -0.005 0.000 2.380 243 D HA 0.139 4.779 4.640 0.000 0.000 0.212 243 D C 0.740 177.037 176.300 -0.005 0.000 1.021 243 D CA 0.420 54.417 54.000 -0.005 0.000 0.884 243 D CB 0.467 41.264 40.800 -0.004 0.000 1.001 243 D HN 0.644 nan 8.370 nan 0.000 0.506 244 E N 1.598 121.795 120.200 -0.005 0.000 2.283 244 E HA 0.277 4.627 4.350 0.000 0.000 0.278 244 E C -0.409 176.189 176.600 -0.004 0.000 1.027 244 E CA -0.038 56.359 56.400 -0.005 0.000 0.843 244 E CB 1.468 31.165 29.700 -0.005 0.000 1.062 244 E HN 0.065 nan 8.360 nan 0.000 0.401 245 E N 2.855 123.053 120.200 -0.003 0.000 2.145 245 E HA 0.355 4.705 4.350 0.000 0.000 0.270 245 E C -0.547 176.053 176.600 -0.001 0.000 0.906 245 E CA -0.471 55.928 56.400 -0.002 0.000 0.761 245 E CB 1.721 31.421 29.700 -0.002 0.000 1.116 245 E HN 0.211 nan 8.360 nan 0.000 0.408 246 R N 0.667 121.167 120.500 0.000 0.000 2.892 246 R HA 0.482 4.822 4.340 0.000 0.000 0.265 246 R C -0.652 175.651 176.300 0.005 0.000 1.025 246 R CA -0.850 55.251 56.100 0.002 0.000 0.982 246 R CB 1.868 32.168 30.300 0.001 0.000 1.185 246 R HN 0.445 nan 8.270 nan 0.000 0.484 247 T N -0.862 113.696 114.554 0.007 0.000 2.756 247 T HA 0.454 4.804 4.350 0.000 0.000 0.290 247 T C -0.308 174.401 174.700 0.014 0.000 0.985 247 T CA -0.728 61.379 62.100 0.011 0.000 0.955 247 T CB 1.066 69.942 68.868 0.013 0.000 0.930 247 T HN 0.135 nan 8.240 nan 0.000 0.451 248 V N 3.943 123.867 119.914 0.017 0.000 2.409 248 V HA 0.253 4.373 4.120 0.000 0.000 0.290 248 V C 0.098 176.209 176.094 0.028 0.000 1.017 248 V CA -0.954 61.358 62.300 0.021 0.000 0.841 248 V CB 1.768 33.602 31.823 0.019 0.000 1.003 248 V HN 0.854 nan 8.190 nan 0.000 0.426 249 V N 4.908 124.842 119.914 0.032 0.000 2.287 249 V HA 0.295 4.415 4.120 0.000 0.000 0.246 249 V C 1.045 177.165 176.094 0.044 0.000 1.165 249 V CA 0.018 62.342 62.300 0.039 0.000 1.088 249 V CB 0.656 32.505 31.823 0.045 0.000 1.242 249 V HN 0.922 nan 8.190 nan 0.000 0.497 250 A N 3.982 126.832 122.820 0.050 0.000 2.798 250 A HA 0.557 4.877 4.320 0.000 0.000 0.316 250 A C 1.699 179.326 177.584 0.072 0.000 1.506 250 A CA 0.219 52.293 52.037 0.062 0.000 1.162 250 A CB 0.113 19.158 19.000 0.075 0.000 1.138 250 A HN 0.821 nan 8.150 nan 0.000 0.532 251 G N 2.004 110.840 108.800 0.060 0.000 2.505 251 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 251 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 251 G C 0.880 175.824 174.900 0.073 0.000 1.145 251 G CA 0.782 45.918 45.100 0.060 0.000 0.761 251 G HN 0.985 nan 8.290 nan 0.000 0.571 252 I N 0.625 121.242 120.570 0.079 0.000 3.061 252 I HA -0.272 3.898 4.170 0.000 0.000 0.126 252 I C 1.319 177.489 176.117 0.089 0.000 0.923 252 I CA -0.089 61.271 61.300 0.100 0.000 2.772 252 I CB -1.399 36.717 38.000 0.193 0.000 0.844 252 I HN 0.363 nan 8.210 nan 0.000 0.349 253 A N 6.769 129.617 122.820 0.046 0.000 2.905 253 A HA -0.128 4.192 4.320 0.000 0.000 0.302 253 A C 1.375 178.997 177.584 0.063 0.000 1.754 253 A CA 1.153 53.213 52.037 0.039 0.000 1.224 253 A CB -0.651 18.352 19.000 0.006 0.000 0.808 253 A HN 0.790 nan 8.150 nan 0.000 0.518 254 K N -0.711 119.732 120.400 0.072 0.000 3.003 254 K HA -0.292 4.028 4.320 0.000 0.000 0.257 254 K C 0.299 176.951 176.600 0.087 0.000 0.958 254 K CA 1.333 57.662 56.287 0.070 0.000 0.707 254 K CB -1.532 30.997 32.500 0.047 0.000 1.279 254 K HN 0.897 nan 8.250 nan 0.000 0.479 255 Y N -0.643 119.609 120.300 -0.080 0.000 2.503 255 Y HA 0.132 4.682 4.550 0.000 0.000 0.278 255 Y C 0.066 175.795 175.900 -0.286 0.000 1.111 255 Y CA 0.392 58.361 58.100 -0.218 0.000 1.270 255 Y CB 0.605 38.868 38.460 -0.328 0.000 1.063 255 Y HN 0.175 nan 8.280 nan 0.000 0.548 256 Y N 0.027 120.299 120.300 -0.046 0.000 2.462 256 Y HA 0.340 4.890 4.550 0.000 0.000 0.346 256 Y C 0.259 176.123 175.900 -0.060 0.000 0.976 256 Y CA -1.304 56.721 58.100 -0.126 0.000 1.044 256 Y CB 1.480 39.896 38.460 -0.074 0.000 1.230 256 Y HN -0.137 nan 8.280 nan 0.000 0.455 257 T N 0.276 114.918 114.554 0.146 0.000 2.869 257 T HA 0.113 4.463 4.350 0.000 0.000 0.295 257 T C -1.846 172.875 174.700 0.034 0.000 0.987 257 T CA -1.845 60.291 62.100 0.060 0.000 1.109 257 T CB 1.421 70.306 68.868 0.028 0.000 0.932 257 T HN 0.437 nan 8.240 nan 0.000 0.518 258 P HA -0.123 nan 4.420 nan 0.000 0.219 258 P C 0.976 178.270 177.300 -0.009 0.000 1.146 258 P CA 1.067 64.174 63.100 0.011 0.000 0.808 258 P CB 0.369 32.078 31.700 0.014 0.000 0.779 259 E N 0.343 120.537 120.200 -0.010 0.000 2.008 259 E HA -0.191 4.159 4.350 0.000 0.000 0.191 259 E C 2.154 178.730 176.600 -0.040 0.000 0.986 259 E CA 0.968 57.356 56.400 -0.020 0.000 0.807 259 E CB -0.441 29.251 29.700 -0.013 0.000 0.766 259 E HN 0.148 nan 8.360 nan 0.000 0.450 260 E N 1.204 121.373 120.200 -0.051 0.000 2.209 260 E HA -0.162 4.188 4.350 0.000 0.000 0.196 260 E C 1.889 178.403 176.600 -0.143 0.000 0.993 260 E CA 0.752 57.097 56.400 -0.091 0.000 0.819 260 E CB -0.203 29.438 29.700 -0.099 0.000 0.745 260 E HN 0.199 nan 8.360 nan 0.000 0.477 261 L N -0.387 120.755 121.223 -0.135 0.000 2.083 261 L HA -0.070 4.270 4.340 0.000 0.000 0.209 261 L C 0.661 177.473 176.870 -0.096 0.000 1.083 261 L CA 0.335 55.087 54.840 -0.146 0.000 0.752 261 L CB -0.185 41.824 42.059 -0.083 0.000 0.899 261 L HN -0.054 nan 8.230 nan 0.000 0.433 262 V N 1.416 121.292 119.914 -0.064 0.000 2.415 262 V HA 0.124 4.244 4.120 0.000 0.000 0.252 262 V C 1.140 177.204 176.094 -0.050 0.000 1.043 262 V CA 1.278 63.551 62.300 -0.046 0.000 1.149 262 V CB -0.490 31.314 31.823 -0.032 0.000 1.143 262 V HN 0.673 nan 8.190 nan 0.000 0.478 263 G N 3.929 112.699 108.800 -0.050 0.000 2.284 263 G HA2 -0.196 3.764 3.960 0.000 0.000 0.201 263 G HA3 -0.196 3.764 3.960 0.000 0.000 0.201 263 G C 0.400 175.265 174.900 -0.058 0.000 0.998 263 G CA 0.003 45.075 45.100 -0.046 0.000 0.651 263 G HN 0.634 nan 8.290 nan 0.000 0.489 264 K N 1.748 122.097 120.400 -0.085 0.000 2.416 264 K HA 0.346 4.666 4.320 0.000 0.000 0.283 264 K C -0.006 176.550 176.600 -0.072 0.000 1.037 264 K CA 0.026 56.250 56.287 -0.105 0.000 0.995 264 K CB 0.143 32.529 32.500 -0.190 0.000 0.938 264 K HN 0.251 nan 8.250 nan 0.000 0.475 265 K N 5.359 125.727 120.400 -0.053 0.000 2.248 265 K HA 0.332 4.652 4.320 0.000 0.000 0.281 265 K C -0.395 176.193 176.600 -0.021 0.000 1.054 265 K CA -0.240 56.029 56.287 -0.030 0.000 0.903 265 K CB 0.859 33.347 32.500 -0.018 0.000 1.077 265 K HN 0.455 nan 8.250 nan 0.000 0.474 266 I N 1.762 122.325 120.570 -0.012 0.000 2.892 266 I HA 0.295 4.465 4.170 0.000 0.000 0.306 266 I C -0.435 175.689 176.117 0.012 0.000 1.078 266 I CA -1.554 59.750 61.300 0.007 0.000 1.032 266 I CB 2.242 40.249 38.000 0.013 0.000 1.229 266 I HN 0.178 nan 8.210 nan 0.000 0.435 267 V N 5.194 125.121 119.914 0.022 0.000 2.432 267 V HA 0.382 4.502 4.120 0.000 0.000 0.275 267 V C -0.204 175.899 176.094 0.015 0.000 1.043 267 V CA -0.283 62.027 62.300 0.017 0.000 0.925 267 V CB 1.014 32.851 31.823 0.023 0.000 0.985 267 V HN 0.348 nan 8.190 nan 0.000 0.466 268 I N 4.344 124.916 120.570 0.004 0.000 2.646 268 I HA 0.415 4.585 4.170 0.000 0.000 0.299 268 I C -0.095 176.016 176.117 -0.010 0.000 1.036 268 I CA -0.678 60.623 61.300 0.002 0.000 1.074 268 I CB 2.043 40.044 38.000 0.002 0.000 1.258 268 I HN 0.272 nan 8.210 nan 0.000 0.430 269 V N 5.274 125.182 119.914 -0.010 0.000 2.405 269 V HA 0.405 4.525 4.120 0.000 0.000 0.264 269 V C 0.919 177.000 176.094 -0.022 0.000 1.048 269 V CA 0.072 62.360 62.300 -0.021 0.000 0.966 269 V CB 0.006 31.820 31.823 -0.015 0.000 1.015 269 V HN 1.001 nan 8.190 nan 0.000 0.477 270 A N 5.481 128.281 122.820 -0.032 0.000 2.478 270 A HA 0.017 4.337 4.320 0.000 0.000 0.210 270 A C 1.619 179.187 177.584 -0.027 0.000 1.728 270 A CA 0.741 52.761 52.037 -0.028 0.000 0.622 270 A CB -0.493 18.487 19.000 -0.033 0.000 1.231 270 A HN 0.839 nan 8.150 nan 0.000 0.497 271 N N 0.944 119.624 118.700 -0.033 0.000 2.626 271 N HA -0.015 4.725 4.740 0.000 0.000 0.226 271 N C 0.291 175.785 175.510 -0.027 0.000 1.376 271 N CA 0.304 53.337 53.050 -0.028 0.000 0.894 271 N CB 0.318 38.787 38.487 -0.030 0.000 1.218 271 N HN 0.421 nan 8.380 nan 0.000 0.492 272 L N -1.097 120.111 121.223 -0.025 0.000 3.217 272 L HA 0.308 4.648 4.340 0.000 0.000 0.288 272 L C -0.633 176.228 176.870 -0.015 0.000 1.202 272 L CA 0.266 55.093 54.840 -0.022 0.000 1.027 272 L CB 0.301 42.344 42.059 -0.027 0.000 1.427 272 L HN -0.046 nan 8.230 nan 0.000 0.600 273 K N 1.831 122.223 120.400 -0.013 0.000 2.562 273 K HA 0.392 4.712 4.320 0.000 0.000 0.206 273 K C -1.720 174.876 176.600 -0.006 0.000 1.033 273 K CA -1.227 55.055 56.287 -0.009 0.000 1.029 273 K CB 1.287 33.783 32.500 -0.007 0.000 1.393 273 K HN 0.066 nan 8.250 nan 0.000 0.539 274 P HA -0.035 nan 4.420 nan 0.000 0.219 274 P C 0.106 177.406 177.300 0.000 0.000 1.154 274 P CA 0.509 63.607 63.100 -0.003 0.000 0.826 274 P CB 1.064 32.761 31.700 -0.004 0.000 0.795 275 R N -0.890 119.609 120.500 -0.001 0.000 2.739 275 R HA 0.554 4.894 4.340 0.000 0.000 0.271 275 R C -1.222 175.076 176.300 -0.003 0.000 1.010 275 R CA -0.706 55.396 56.100 0.002 0.000 0.897 275 R CB 2.330 32.632 30.300 0.002 0.000 1.236 275 R HN -0.219 nan 8.270 nan 0.000 0.466 276 K N 2.375 122.776 120.400 0.001 0.000 2.439 276 K HA 0.408 4.728 4.320 0.000 0.000 0.260 276 K C -0.381 176.205 176.600 -0.023 0.000 1.032 276 K CA -0.899 55.382 56.287 -0.011 0.000 0.882 276 K CB 1.168 33.669 32.500 0.001 0.000 1.420 276 K HN 0.388 nan 8.250 nan 0.000 0.455 277 I N 2.987 123.510 120.570 -0.078 0.000 2.845 277 I HA -0.096 4.074 4.170 0.000 0.000 0.296 277 I C 0.643 176.721 176.117 -0.064 0.000 1.216 277 I CA 1.126 62.305 61.300 -0.201 0.000 1.438 277 I CB -0.947 36.823 38.000 -0.383 0.000 1.342 277 I HN 0.842 nan 8.210 nan 0.000 0.577 278 F N 3.113 123.064 119.950 0.002 0.000 2.914 278 F HA -0.288 4.239 4.527 0.000 0.000 0.304 278 F C 1.596 177.397 175.800 0.002 0.000 0.712 278 F CA 0.455 58.457 58.000 0.002 0.000 1.211 278 F CB -1.684 37.318 39.000 0.003 0.000 1.515 278 F HN 0.796 nan 8.300 nan 0.000 0.350 279 G N 0.706 109.596 108.800 0.151 0.000 2.168 279 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 279 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 279 G C 0.213 175.162 174.900 0.082 0.000 0.977 279 G CA 0.118 45.273 45.100 0.091 0.000 0.659 279 G HN 0.519 nan 8.290 nan 0.000 0.533 280 I N 1.345 121.980 120.570 0.108 0.000 2.752 280 I HA 0.014 4.184 4.170 0.000 0.000 0.286 280 I C 0.941 177.089 176.117 0.050 0.000 1.180 280 I CA 0.489 61.839 61.300 0.083 0.000 1.404 280 I CB 0.319 38.380 38.000 0.102 0.000 1.389 280 I HN 0.239 nan 8.210 nan 0.000 0.549 281 E N 5.501 125.723 120.200 0.038 0.000 2.127 281 E HA 0.049 4.399 4.350 0.000 0.000 0.295 281 E C -0.371 176.243 176.600 0.023 0.000 1.155 281 E CA -0.070 56.345 56.400 0.026 0.000 1.201 281 E CB -0.144 29.569 29.700 0.020 0.000 1.083 281 E HN 0.470 nan 8.360 nan 0.000 0.472 282 S N 2.627 118.341 115.700 0.023 0.000 2.464 282 S HA 0.075 4.545 4.470 0.000 0.000 0.313 282 S C 0.130 174.737 174.600 0.012 0.000 1.078 282 S CA -0.586 57.625 58.200 0.020 0.000 1.096 282 S CB 0.565 63.779 63.200 0.023 0.000 1.032 282 S HN 0.390 nan 8.310 nan 0.000 0.498 283 Q N 2.528 122.334 119.800 0.010 0.000 2.613 283 Q HA 0.431 4.771 4.340 0.000 0.000 0.228 283 Q C 0.698 176.699 176.000 0.003 0.000 1.318 283 Q CA -0.286 55.520 55.803 0.005 0.000 0.907 283 Q CB -0.096 28.644 28.738 0.003 0.000 1.593 283 Q HN 0.910 nan 8.270 nan 0.000 0.559 284 G N 1.625 110.426 108.800 0.002 0.000 2.525 284 G HA2 -0.010 3.950 3.960 0.000 0.000 0.685 284 G HA3 -0.010 3.950 3.960 0.000 0.000 0.685 284 G C -1.413 173.490 174.900 0.005 0.000 1.285 284 G CA -1.029 44.071 45.100 0.000 0.000 0.849 284 G HN 0.282 nan 8.290 nan 0.000 0.653 285 M N 1.734 121.337 119.600 0.004 0.000 2.327 285 M HA 0.580 5.060 4.480 0.000 0.000 0.298 285 M C -0.327 175.981 176.300 0.013 0.000 1.065 285 M CA -1.076 54.230 55.300 0.009 0.000 0.916 285 M CB 1.516 34.119 32.600 0.004 0.000 1.630 285 M HN 0.563 nan 8.290 nan 0.000 0.442 286 I N 5.177 125.762 120.570 0.024 0.000 2.416 286 I HA 0.140 4.310 4.170 0.000 0.000 0.288 286 I C -0.081 176.057 176.117 0.034 0.000 1.051 286 I CA -0.442 60.878 61.300 0.033 0.000 1.375 286 I CB 0.698 38.728 38.000 0.051 0.000 1.407 286 I HN 0.544 nan 8.210 nan 0.000 0.516 287 L N 7.019 128.262 121.223 0.033 0.000 2.385 287 L HA 0.321 4.661 4.340 0.000 0.000 0.281 287 L C 0.458 177.355 176.870 0.045 0.000 1.106 287 L CA -0.187 54.673 54.840 0.033 0.000 0.856 287 L CB 0.398 42.477 42.059 0.033 0.000 1.186 287 L HN 0.652 nan 8.230 nan 0.000 0.453 288 A N 3.476 126.316 122.820 0.034 0.000 2.288 288 A HA 0.689 5.009 4.320 0.000 0.000 0.320 288 A C 0.413 178.004 177.584 0.011 0.000 1.217 288 A CA -0.541 51.515 52.037 0.033 0.000 0.840 288 A CB 1.244 20.252 19.000 0.013 0.000 1.179 288 A HN 0.777 nan 8.150 nan 0.000 0.504 289 A N 3.184 126.015 122.820 0.018 0.000 3.048 289 A HA 0.492 4.812 4.320 0.000 0.000 0.264 289 A C 0.661 178.225 177.584 -0.033 0.000 1.796 289 A CA -0.091 51.949 52.037 0.004 0.000 1.445 289 A CB -1.022 17.993 19.000 0.025 0.000 1.074 289 A HN 0.716 nan 8.150 nan 0.000 0.621 290 S N 1.149 116.821 115.700 -0.047 0.000 2.585 290 S HA 0.293 4.763 4.470 0.000 0.000 0.273 290 S C 0.620 175.185 174.600 -0.059 0.000 1.339 290 S CA 0.102 58.256 58.200 -0.077 0.000 1.028 290 S CB 0.513 63.671 63.200 -0.070 0.000 0.906 290 S HN 0.777 nan 8.310 nan 0.000 0.528 291 D N -0.510 119.847 120.400 -0.072 0.000 2.740 291 D HA 0.222 4.862 4.640 0.000 0.000 0.305 291 D C 1.008 177.276 176.300 -0.052 0.000 1.583 291 D CA 0.247 54.217 54.000 -0.051 0.000 0.790 291 D CB -0.271 40.503 40.800 -0.044 0.000 1.187 291 D HN 0.743 nan 8.370 nan 0.000 0.447 292 G N 2.848 111.612 108.800 -0.061 0.000 4.236 292 G HA2 -0.505 3.455 3.960 0.000 0.000 0.222 292 G HA3 -0.505 3.455 3.960 0.000 0.000 0.222 292 G C 0.979 175.842 174.900 -0.061 0.000 1.354 292 G CA 0.664 45.732 45.100 -0.053 0.000 0.966 292 G HN 0.457 nan 8.290 nan 0.000 0.624 293 E N 0.707 120.875 120.200 -0.054 0.000 2.209 293 E HA -0.072 4.278 4.350 0.000 0.000 0.196 293 E C 0.936 177.490 176.600 -0.077 0.000 0.993 293 E CA 1.251 57.620 56.400 -0.051 0.000 0.819 293 E CB -0.012 29.666 29.700 -0.037 0.000 0.745 293 E HN 0.468 nan 8.360 nan 0.000 0.477 294 N N -1.347 117.282 118.700 -0.118 0.000 3.116 294 N HA 0.204 4.944 4.740 0.000 0.000 0.244 294 N C -1.698 173.630 175.510 -0.304 0.000 1.485 294 N CA -0.536 52.386 53.050 -0.212 0.000 0.884 294 N CB 1.177 39.550 38.487 -0.190 0.000 1.415 294 N HN -0.061 nan 8.380 nan 0.000 0.524 295 L N 1.634 122.512 121.223 -0.574 0.000 2.709 295 L HA 0.310 4.650 4.340 0.000 0.000 0.236 295 L C 0.162 176.570 176.870 -0.770 0.000 1.266 295 L CA -0.522 53.984 54.840 -0.556 0.000 0.987 295 L CB 0.614 42.398 42.059 -0.459 0.000 1.306 295 L HN 0.415 nan 8.230 nan 0.000 0.467 296 S N -0.066 115.377 115.700 -0.428 0.000 2.429 296 S HA 0.346 4.816 4.470 0.000 0.000 0.292 296 S C 0.325 174.969 174.600 0.073 0.000 1.183 296 S CA -0.766 57.382 58.200 -0.088 0.000 1.088 296 S CB 0.507 63.725 63.200 0.029 0.000 1.018 296 S HN 0.131 nan 8.310 nan 0.000 0.511 297 V N 4.612 124.684 119.914 0.265 0.000 2.811 297 V HA 0.161 4.281 4.120 0.000 0.000 0.302 297 V C 0.822 177.041 176.094 0.208 0.000 1.063 297 V CA -0.589 61.867 62.300 0.260 0.000 1.088 297 V CB 0.264 32.348 31.823 0.434 0.000 0.982 297 V HN 0.809 nan 8.190 nan 0.000 0.485 298 I N 3.452 124.101 120.570 0.131 0.000 2.441 298 I HA 0.324 4.494 4.170 0.000 0.000 0.287 298 I C -0.354 175.811 176.117 0.081 0.000 1.049 298 I CA 0.189 61.545 61.300 0.094 0.000 1.381 298 I CB 1.169 39.209 38.000 0.066 0.000 1.409 298 I HN 0.268 nan 8.210 nan 0.000 0.523 299 V N 7.564 127.518 119.914 0.068 0.000 2.777 299 V HA 0.328 4.448 4.120 0.000 0.000 0.306 299 V C -2.048 174.065 176.094 0.032 0.000 1.112 299 V CA -1.240 61.084 62.300 0.039 0.000 0.917 299 V CB 2.314 34.153 31.823 0.026 0.000 1.018 299 V HN 0.678 nan 8.190 nan 0.000 0.426 300 P HA 0.195 nan 4.420 nan 0.000 0.269 300 P C -0.025 177.285 177.300 0.016 0.000 1.209 300 P CA 0.071 63.182 63.100 0.020 0.000 0.776 300 P CB 1.279 32.988 31.700 0.014 0.000 0.876 301 D N 1.988 122.398 120.400 0.017 0.000 2.087 301 D HA -0.043 4.597 4.640 0.000 0.000 0.201 301 D C 0.571 176.876 176.300 0.009 0.000 0.980 301 D CA 1.052 55.061 54.000 0.015 0.000 0.849 301 D CB 0.105 40.915 40.800 0.016 0.000 1.001 301 D HN 0.421 nan 8.370 nan 0.000 0.452 302 R N 2.075 122.580 120.500 0.009 0.000 2.442 302 R HA 0.111 4.451 4.340 0.000 0.000 0.291 302 R C -0.200 176.102 176.300 0.004 0.000 1.069 302 R CA -0.141 55.962 56.100 0.006 0.000 1.022 302 R CB 0.640 30.944 30.300 0.007 0.000 0.976 302 R HN 0.150 nan 8.270 nan 0.000 0.443 303 D N 3.045 123.446 120.400 0.001 0.000 2.382 303 D HA 0.089 4.729 4.640 0.000 0.000 0.259 303 D C -0.168 176.132 176.300 -0.001 0.000 1.224 303 D CA 0.531 54.530 54.000 -0.002 0.000 0.894 303 D CB 1.006 41.803 40.800 -0.004 0.000 1.127 303 D HN 0.065 nan 8.370 nan 0.000 0.487 304 V N 2.340 122.254 119.914 -0.001 0.000 3.130 304 V HA 0.280 4.400 4.120 0.000 0.000 0.310 304 V C 0.365 176.458 176.094 -0.002 0.000 1.158 304 V CA -1.127 61.173 62.300 -0.000 0.000 1.029 304 V CB 2.535 34.359 31.823 0.003 0.000 1.057 304 V HN 0.319 nan 8.190 nan 0.000 0.436 305 K N 0.461 120.860 120.400 -0.002 0.000 2.132 305 K HA 0.339 4.659 4.320 0.000 0.000 0.240 305 K C 0.099 176.697 176.600 -0.003 0.000 1.036 305 K CA -0.399 55.886 56.287 -0.003 0.000 0.888 305 K CB 0.599 33.098 32.500 -0.003 0.000 1.071 305 K HN 0.645 nan 8.250 nan 0.000 0.502 306 E N -0.638 119.559 120.200 -0.005 0.000 2.605 306 E HA 0.109 4.459 4.350 0.000 0.000 0.255 306 E C 0.650 177.247 176.600 -0.004 0.000 1.369 306 E CA 0.332 56.728 56.400 -0.005 0.000 1.017 306 E CB 0.255 29.951 29.700 -0.007 0.000 1.086 306 E HN 0.783 nan 8.360 nan 0.000 0.605 307 G N -0.510 108.287 108.800 -0.006 0.000 2.143 307 G HA2 -0.277 3.684 3.960 0.000 0.000 0.249 307 G HA3 -0.277 3.684 3.960 0.000 0.000 0.249 307 G C 0.185 175.082 174.900 -0.006 0.000 0.981 307 G CA 0.058 45.154 45.100 -0.006 0.000 0.665 307 G HN 0.693 nan 8.290 nan 0.000 0.528 308 A N -0.208 122.610 122.820 -0.004 0.000 2.440 308 A HA 0.677 4.997 4.320 0.000 0.000 0.251 308 A C 0.752 178.333 177.584 -0.006 0.000 1.089 308 A CA 0.812 52.849 52.037 -0.001 0.000 0.779 308 A CB 0.499 19.501 19.000 0.003 0.000 1.022 308 A HN 0.500 nan 8.150 nan 0.000 0.492 309 K N 0.665 121.062 120.400 -0.005 0.000 2.401 309 K HA 0.697 5.017 4.320 0.000 0.000 0.255 309 K C -1.248 175.347 176.600 -0.009 0.000 1.062 309 K CA -0.871 55.405 56.287 -0.018 0.000 0.999 309 K CB 0.657 33.143 32.500 -0.022 0.000 1.415 309 K HN 0.414 nan 8.250 nan 0.000 0.576 310 L N 1.730 122.934 121.223 -0.032 0.000 2.446 310 L HA 0.380 4.720 4.340 0.000 0.000 0.268 310 L C -1.263 175.636 176.870 0.049 0.000 0.975 310 L CA 0.186 55.030 54.840 0.007 0.000 0.848 310 L CB 0.820 42.847 42.059 -0.054 0.000 1.225 310 L HN 0.927 nan 8.230 nan 0.000 0.410 311 S N 0.000 115.826 115.700 0.211 0.000 2.498 311 S HA 0.000 4.470 4.470 0.000 0.000 0.327 311 S CA 0.000 58.403 58.200 0.339 0.000 1.107 311 S CB 0.000 63.307 63.200 0.179 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517