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 2ogb_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXTIEYNEI DATA SEQUENCE LEWVNSLQPA RVTRWGGXIS TPDAVLQAVI KRSLVESGCP ASIVNELIEN DATA SEQUENCE AHERSWPQGL ATLETRQXNR RYYENYVAKR IPGKQAVVVX ACENQHXGDD DATA SEQUENCE XVQEPGLVXI FAHGVEE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.641 174.600 0.069 0.000 1.055 0 S CA 0.000 58.228 58.200 0.048 0.000 1.107 0 S CB 0.000 63.223 63.200 0.038 0.000 0.593 194 I N 2.272 122.883 120.570 0.068 0.000 2.277 194 I HA 0.109 4.281 4.170 0.002 0.000 0.243 194 I C 2.512 178.676 176.117 0.079 0.000 1.094 194 I CA 1.383 62.721 61.300 0.064 0.000 1.393 194 I CB -0.996 37.029 38.000 0.041 0.000 1.078 194 I HN 0.440 nan 8.210 nan 0.000 0.417 195 E N 0.136 120.383 120.200 0.077 0.000 2.038 195 E HA -0.294 4.058 4.350 0.002 0.000 0.195 195 E C 2.175 178.831 176.600 0.094 0.000 1.000 195 E CA 1.588 58.028 56.400 0.065 0.000 0.803 195 E CB -0.371 29.364 29.700 0.058 0.000 0.750 195 E HN 0.480 nan 8.360 nan 0.000 0.448 196 Y N 1.373 121.691 120.300 0.030 0.000 2.497 196 Y HA -0.150 4.400 4.550 -0.001 0.000 0.292 196 Y C 2.008 177.939 175.900 0.050 0.000 1.137 196 Y CA 0.858 58.984 58.100 0.043 0.000 1.285 196 Y CB 0.131 38.614 38.460 0.039 0.000 0.991 196 Y HN 0.036 nan 8.280 nan 0.000 0.556 197 N N 0.656 119.497 118.700 0.235 0.000 2.300 197 N HA -0.163 4.578 4.740 0.002 0.000 0.179 197 N C 1.631 177.200 175.510 0.099 0.000 1.016 197 N CA 1.428 54.590 53.050 0.186 0.000 0.876 197 N CB 0.011 38.576 38.487 0.131 0.000 0.979 197 N HN 0.726 nan 8.380 nan 0.000 0.432 198 E N 0.443 120.682 120.200 0.064 0.000 2.107 198 E HA -0.088 4.263 4.350 0.002 0.000 0.191 198 E C 2.089 178.722 176.600 0.055 0.000 0.982 198 E CA 0.571 57.002 56.400 0.052 0.000 0.809 198 E CB -0.359 29.359 29.700 0.030 0.000 0.756 198 E HN 0.335 nan 8.360 nan 0.000 0.459 199 I N 0.956 121.510 120.570 -0.027 0.000 2.179 199 I HA -0.252 3.920 4.170 0.002 0.000 0.242 199 I C 2.611 178.705 176.117 -0.039 0.000 1.088 199 I CA 0.787 62.055 61.300 -0.054 0.000 1.357 199 I CB -0.266 37.550 38.000 -0.307 0.000 1.051 199 I HN 0.139 nan 8.210 nan 0.000 0.409 200 L N 1.089 122.215 121.223 -0.160 0.000 2.042 200 L HA -0.253 4.088 4.340 0.002 0.000 0.210 200 L C 2.474 179.364 176.870 0.034 0.000 1.076 200 L CA 1.958 56.780 54.840 -0.030 0.000 0.749 200 L CB -0.683 41.466 42.059 0.150 0.000 0.893 200 L HN 0.269 nan 8.230 nan 0.000 0.432 201 E N -1.503 118.737 120.200 0.066 0.000 2.058 201 E HA -0.311 4.041 4.350 0.002 0.000 0.194 201 E C 2.032 178.694 176.600 0.103 0.000 0.997 201 E CA 1.683 58.129 56.400 0.077 0.000 0.801 201 E CB -0.517 29.234 29.700 0.084 0.000 0.746 201 E HN 0.629 nan 8.360 nan 0.000 0.450 202 W N 0.994 122.267 121.300 -0.046 0.000 2.353 202 W HA -0.224 4.438 4.660 0.004 0.000 0.319 202 W C 2.025 178.521 176.519 -0.039 0.000 1.207 202 W CA 1.747 59.067 57.345 -0.042 0.000 1.291 202 W CB -0.793 28.635 29.460 -0.054 0.000 1.159 202 W HN -0.070 nan 8.180 nan 0.000 0.478 203 V N 2.303 122.072 119.914 -0.242 0.000 2.317 203 V HA -0.440 3.682 4.120 0.002 0.000 0.251 203 V C 2.252 178.147 176.094 -0.332 0.000 1.065 203 V CA 2.465 64.484 62.300 -0.470 0.000 1.049 203 V CB -1.207 30.493 31.823 -0.204 0.000 0.651 203 V HN 0.304 nan 8.190 nan 0.000 0.450 204 N N 0.683 119.283 118.700 -0.166 0.000 2.289 204 N HA -0.114 4.628 4.740 0.002 0.000 0.184 204 N C 1.997 177.433 175.510 -0.124 0.000 1.016 204 N CA 1.657 54.641 53.050 -0.110 0.000 0.872 204 N CB -0.312 38.150 38.487 -0.042 0.000 0.973 204 N HN 0.705 nan 8.380 nan 0.000 0.433 205 S N 0.089 115.696 115.700 -0.154 0.000 2.522 205 S HA 0.082 4.553 4.470 0.002 0.000 0.227 205 S C 0.967 175.465 174.600 -0.171 0.000 0.986 205 S CA -0.097 58.031 58.200 -0.119 0.000 0.929 205 S CB -0.236 62.930 63.200 -0.056 0.000 0.769 205 S HN 0.120 nan 8.310 nan 0.000 0.529 206 L N 2.081 123.128 121.223 -0.293 0.000 2.417 206 L HA 0.319 4.661 4.340 0.002 0.000 0.268 206 L C 0.394 177.161 176.870 -0.172 0.000 1.158 206 L CA -0.620 54.051 54.840 -0.282 0.000 0.819 206 L CB 0.408 42.194 42.059 -0.454 0.000 1.112 206 L HN 0.216 nan 8.230 nan 0.000 0.458 207 Q N 2.942 122.666 119.800 -0.127 0.000 2.259 207 Q HA 0.352 4.693 4.340 0.002 0.000 0.246 207 Q C -2.233 173.716 176.000 -0.085 0.000 0.920 207 Q CA -1.951 53.800 55.803 -0.087 0.000 0.895 207 Q CB 0.958 29.658 28.738 -0.064 0.000 1.220 207 Q HN 0.321 nan 8.270 nan 0.000 0.439 208 P HA 0.202 nan 4.420 nan 0.000 0.275 208 P C -1.307 175.962 177.300 -0.052 0.000 1.227 208 P CA -0.099 62.970 63.100 -0.053 0.000 0.781 208 P CB 0.875 32.554 31.700 -0.035 0.000 0.906 209 A N 3.591 126.381 122.820 -0.050 0.000 2.355 209 A HA 0.636 4.958 4.320 0.002 0.000 0.324 209 A C -0.311 177.233 177.584 -0.066 0.000 1.117 209 A CA -0.925 51.069 52.037 -0.071 0.000 0.785 209 A CB 1.303 20.247 19.000 -0.094 0.000 1.254 209 A HN 0.579 nan 8.150 nan 0.000 0.453 210 R N 2.217 122.656 120.500 -0.101 0.000 2.337 210 R HA 0.530 4.871 4.340 0.002 0.000 0.319 210 R C -1.708 174.449 176.300 -0.237 0.000 0.954 210 R CA -0.319 55.723 56.100 -0.097 0.000 0.840 210 R CB 1.138 31.404 30.300 -0.057 0.000 1.164 210 R HN 0.491 nan 8.270 nan 0.000 0.472 211 V N 4.788 124.482 119.914 -0.365 0.000 2.408 211 V HA 0.081 4.202 4.120 0.002 0.000 0.267 211 V C 1.404 177.128 176.094 -0.616 0.000 1.047 211 V CA 0.045 61.849 62.300 -0.826 0.000 0.937 211 V CB 1.180 31.974 31.823 -1.714 0.000 0.999 211 V HN 0.979 nan 8.190 nan 0.000 0.472 212 T N 2.098 116.372 114.554 -0.467 0.000 3.040 212 T HA 0.144 4.495 4.350 0.002 0.000 0.252 212 T C 0.865 175.466 174.700 -0.164 0.000 1.064 212 T CA 0.126 62.096 62.100 -0.217 0.000 1.110 212 T CB 0.138 68.929 68.868 -0.130 0.000 0.921 212 T HN 0.515 nan 8.240 nan 0.000 0.480 213 R N 0.089 120.425 120.500 -0.273 0.000 2.587 213 R HA 0.295 4.636 4.340 0.002 0.000 0.283 213 R C -0.329 176.001 176.300 0.049 0.000 1.472 213 R CA -0.534 55.537 56.100 -0.049 0.000 1.578 213 R CB 0.129 30.439 30.300 0.017 0.000 1.130 213 R HN 0.338 nan 8.270 nan 0.000 0.602 214 W N 0.777 122.196 121.300 0.198 0.000 2.350 214 W HA -0.085 4.576 4.660 0.001 0.000 0.289 214 W C 2.133 178.882 176.519 0.384 0.000 1.215 214 W CA 1.396 58.980 57.345 0.398 0.000 1.236 214 W CB 0.040 29.726 29.460 0.378 0.000 1.130 214 W HN 0.605 nan 8.180 nan 0.000 0.541 215 G N 0.050 109.119 108.800 0.449 0.000 2.509 215 G HA2 0.056 4.017 3.960 0.002 0.000 0.218 215 G HA3 0.056 4.017 3.960 0.002 0.000 0.218 215 G C 1.007 176.069 174.900 0.269 0.000 1.124 215 G CA 0.566 45.853 45.100 0.312 0.000 0.776 215 G HN 0.304 nan 8.290 nan 0.000 0.547 219 S N 1.264 116.920 115.700 -0.073 0.000 2.481 219 S HA -0.036 4.435 4.470 0.002 0.000 0.231 219 S C 0.999 175.190 174.600 -0.682 0.000 0.996 219 S CA 1.110 59.161 58.200 -0.248 0.000 0.942 219 S CB -0.305 62.882 63.200 -0.021 0.000 0.768 219 S HN 0.721 nan 8.310 nan 0.000 0.520 220 T N 0.378 114.623 114.554 -0.514 0.000 3.585 220 T HA 0.427 4.778 4.350 0.002 0.000 0.252 220 T C -2.883 171.633 174.700 -0.306 0.000 1.382 220 T CA -1.660 60.034 62.100 -0.677 0.000 1.584 220 T CB 0.673 69.344 68.868 -0.328 0.000 0.892 220 T HN 0.148 nan 8.240 nan 0.000 0.671 221 P HA 0.161 nan 4.420 nan 0.000 0.268 221 P C -0.087 177.216 177.300 0.005 0.000 1.204 221 P CA 0.058 63.105 63.100 -0.087 0.000 0.768 221 P CB 0.882 32.536 31.700 -0.076 0.000 0.842 222 D N 2.009 122.408 120.400 -0.003 0.000 2.384 222 D HA 0.051 4.692 4.640 0.002 0.000 0.244 222 D C 1.191 177.494 176.300 0.005 0.000 1.251 222 D CA -0.381 53.625 54.000 0.009 0.000 0.961 222 D CB 0.576 41.374 40.800 -0.003 0.000 1.116 222 D HN 0.300 nan 8.370 nan 0.000 0.484 223 A N 0.745 123.563 122.820 -0.004 0.000 1.940 223 A HA -0.116 4.206 4.320 0.002 0.000 0.219 223 A C 2.410 179.988 177.584 -0.011 0.000 1.176 223 A CA 1.864 53.893 52.037 -0.013 0.000 0.631 223 A CB -0.893 18.095 19.000 -0.020 0.000 0.814 223 A HN 0.429 nan 8.150 nan 0.000 0.446 224 V N -0.324 119.584 119.914 -0.010 0.000 2.295 224 V HA -0.225 3.897 4.120 0.002 0.000 0.246 224 V C 2.471 178.561 176.094 -0.008 0.000 1.049 224 V CA 1.903 64.198 62.300 -0.009 0.000 1.024 224 V CB -0.825 30.993 31.823 -0.009 0.000 0.648 224 V HN 0.594 nan 8.190 nan 0.000 0.447 225 L N 0.193 121.411 121.223 -0.008 0.000 2.012 225 L HA -0.233 4.108 4.340 0.002 0.000 0.210 225 L C 2.488 179.355 176.870 -0.004 0.000 1.073 225 L CA 1.981 56.816 54.840 -0.008 0.000 0.748 225 L CB -0.913 41.137 42.059 -0.014 0.000 0.891 225 L HN 0.374 nan 8.230 nan 0.000 0.431 226 Q N -0.716 119.082 119.800 -0.003 0.000 2.061 226 Q HA -0.223 4.119 4.340 0.002 0.000 0.204 226 Q C 2.233 178.232 176.000 -0.002 0.000 0.984 226 Q CA 1.863 57.666 55.803 0.000 0.000 0.846 226 Q CB -0.442 28.295 28.738 -0.002 0.000 0.902 226 Q HN 0.705 nan 8.270 nan 0.000 0.421 227 A N 0.316 123.131 122.820 -0.007 0.000 1.933 227 A HA -0.127 4.195 4.320 0.002 0.000 0.218 227 A C 2.334 179.915 177.584 -0.006 0.000 1.175 227 A CA 1.256 53.287 52.037 -0.010 0.000 0.628 227 A CB -0.611 18.382 19.000 -0.012 0.000 0.814 227 A HN 0.215 nan 8.150 nan 0.000 0.444 228 V N 0.523 120.435 119.914 -0.003 0.000 2.343 228 V HA -0.221 3.900 4.120 0.002 0.000 0.247 228 V C 2.393 178.492 176.094 0.007 0.000 1.051 228 V CA 1.658 63.958 62.300 0.001 0.000 1.036 228 V CB -0.565 31.258 31.823 0.000 0.000 0.654 228 V HN 0.517 nan 8.190 nan 0.000 0.451 229 I N 0.084 120.661 120.570 0.011 0.000 2.315 229 I HA -0.191 3.980 4.170 0.002 0.000 0.248 229 I C 2.402 178.533 176.117 0.023 0.000 1.117 229 I CA 1.556 62.870 61.300 0.024 0.000 1.404 229 I CB -1.114 36.904 38.000 0.030 0.000 1.071 229 I HN 0.381 nan 8.210 nan 0.000 0.419 230 K N 1.182 121.587 120.400 0.009 0.000 2.057 230 K HA -0.216 4.105 4.320 0.002 0.000 0.207 230 K C 2.368 178.962 176.600 -0.011 0.000 1.049 230 K CA 1.266 57.550 56.287 -0.005 0.000 0.931 230 K CB -0.046 32.443 32.500 -0.017 0.000 0.714 230 K HN 0.109 nan 8.250 nan 0.000 0.440 231 R N 0.264 120.760 120.500 -0.006 0.000 2.083 231 R HA -0.112 4.229 4.340 0.002 0.000 0.237 231 R C 2.102 178.406 176.300 0.006 0.000 1.137 231 R CA 2.043 58.140 56.100 -0.006 0.000 0.951 231 R CB -0.271 30.027 30.300 -0.003 0.000 0.851 231 R HN 0.130 nan 8.270 nan 0.000 0.434 232 S N 1.060 116.773 115.700 0.021 0.000 2.382 232 S HA -0.094 4.377 4.470 0.002 0.000 0.228 232 S C 1.913 176.554 174.600 0.067 0.000 1.027 232 S CA 1.076 59.301 58.200 0.042 0.000 0.991 232 S CB -0.160 63.069 63.200 0.047 0.000 0.823 232 S HN 0.290 nan 8.310 nan 0.000 0.469 233 L N 0.904 122.163 121.223 0.060 0.000 1.994 233 L HA -0.106 4.235 4.340 0.002 0.000 0.208 233 L C 2.370 179.227 176.870 -0.021 0.000 1.071 233 L CA 1.077 55.962 54.840 0.075 0.000 0.745 233 L CB -0.754 41.316 42.059 0.017 0.000 0.892 233 L HN 0.213 nan 8.230 nan 0.000 0.431 234 V N -0.346 119.532 119.914 -0.060 0.000 2.332 234 V HA -0.253 3.869 4.120 0.002 0.000 0.248 234 V C 2.508 178.577 176.094 -0.041 0.000 1.055 234 V CA 1.625 63.871 62.300 -0.090 0.000 1.038 234 V CB -0.527 31.254 31.823 -0.070 0.000 0.651 234 V HN 0.444 nan 8.190 nan 0.000 0.450 235 E N 0.741 120.942 120.200 0.002 0.000 2.153 235 E HA -0.158 4.194 4.350 0.002 0.000 0.194 235 E C 2.410 179.047 176.600 0.062 0.000 0.988 235 E CA 1.581 57.995 56.400 0.024 0.000 0.811 235 E CB -0.464 29.253 29.700 0.028 0.000 0.746 235 E HN 0.777 nan 8.360 nan 0.000 0.466 236 S N -0.757 115.013 115.700 0.117 0.000 2.561 236 S HA 0.129 4.600 4.470 0.002 0.000 0.225 236 S C 1.511 176.284 174.600 0.288 0.000 0.977 236 S CA 0.750 59.092 58.200 0.236 0.000 0.926 236 S CB 0.102 63.536 63.200 0.389 0.000 0.769 236 S HN 0.302 nan 8.310 nan 0.000 0.533 237 G N 0.065 108.910 108.800 0.076 0.000 2.131 237 G HA2 -0.255 3.706 3.960 0.002 0.000 0.223 237 G HA3 -0.255 3.706 3.960 0.002 0.000 0.223 237 G C 0.171 174.818 174.900 -0.421 0.000 0.990 237 G CA -0.327 44.754 45.100 -0.032 0.000 0.671 237 G HN 0.790 nan 8.290 nan 0.000 0.521 238 C N 3.198 122.013 119.300 -0.809 0.000 2.590 238 C HA 0.451 4.912 4.460 0.002 0.000 0.411 238 C C -0.648 173.873 174.990 -0.782 0.000 1.420 238 C CA -0.992 57.087 59.018 -1.565 0.000 1.643 238 C CB -0.073 26.903 27.740 -1.274 0.000 2.528 238 C HN 0.505 nan 8.230 nan 0.000 0.606 239 P HA 0.110 nan 4.420 nan 0.000 0.267 239 P C 0.276 177.413 177.300 -0.271 0.000 1.205 239 P CA 0.531 63.430 63.100 -0.335 0.000 0.765 239 P CB 0.746 32.308 31.700 -0.229 0.000 0.828 240 A N 3.859 126.570 122.820 -0.181 0.000 2.084 240 A HA -0.210 4.111 4.320 0.002 0.000 0.221 240 A C 2.198 179.716 177.584 -0.109 0.000 1.161 240 A CA 2.164 54.121 52.037 -0.134 0.000 0.653 240 A CB -1.418 17.526 19.000 -0.093 0.000 0.802 240 A HN 0.667 nan 8.150 nan 0.000 0.457 241 S N 0.133 115.772 115.700 -0.102 0.000 2.402 241 S HA -0.090 4.381 4.470 0.002 0.000 0.229 241 S C 1.644 176.204 174.600 -0.067 0.000 1.021 241 S CA 1.305 59.465 58.200 -0.067 0.000 0.974 241 S CB -0.625 62.548 63.200 -0.045 0.000 0.800 241 S HN 0.978 nan 8.310 nan 0.000 0.484 242 I N -2.265 118.241 120.570 -0.106 0.000 4.323 242 I HA 0.309 4.481 4.170 0.002 0.000 0.328 242 I C 1.695 177.751 176.117 -0.102 0.000 1.310 242 I CA -0.165 61.085 61.300 -0.083 0.000 1.186 242 I CB -0.101 37.859 38.000 -0.067 0.000 1.130 242 I HN 0.005 nan 8.210 nan 0.000 0.411 243 V N 2.929 122.744 119.914 -0.165 0.000 2.250 243 V HA -0.328 3.793 4.120 0.002 0.000 0.253 243 V C 2.365 178.411 176.094 -0.080 0.000 1.065 243 V CA 2.703 64.908 62.300 -0.157 0.000 1.039 243 V CB -1.203 30.509 31.823 -0.184 0.000 0.647 243 V HN 0.550 nan 8.190 nan 0.000 0.446 244 N N -0.156 118.505 118.700 -0.065 0.000 2.309 244 N HA -0.147 4.595 4.740 0.002 0.000 0.182 244 N C 1.794 177.290 175.510 -0.023 0.000 1.018 244 N CA 1.370 54.395 53.050 -0.041 0.000 0.876 244 N CB -0.210 38.253 38.487 -0.040 0.000 0.972 244 N HN 0.669 nan 8.380 nan 0.000 0.434 245 E N 0.661 120.850 120.200 -0.018 0.000 2.107 245 E HA -0.002 4.349 4.350 0.002 0.000 0.191 245 E C 2.021 178.635 176.600 0.024 0.000 0.982 245 E CA 0.372 56.774 56.400 0.003 0.000 0.809 245 E CB -0.017 29.688 29.700 0.008 0.000 0.756 245 E HN 0.276 nan 8.360 nan 0.000 0.459 246 L N 0.852 122.088 121.223 0.022 0.000 2.027 246 L HA -0.174 4.168 4.340 0.002 0.000 0.206 246 L C 2.397 179.305 176.870 0.063 0.000 1.074 246 L CA 0.651 55.525 54.840 0.056 0.000 0.745 246 L CB -0.298 41.798 42.059 0.061 0.000 0.898 246 L HN 0.201 nan 8.230 nan 0.000 0.433 247 I N 0.035 120.624 120.570 0.031 0.000 2.315 247 I HA -0.234 3.937 4.170 0.002 0.000 0.248 247 I C 2.392 178.520 176.117 0.018 0.000 1.117 247 I CA 1.450 62.766 61.300 0.027 0.000 1.404 247 I CB -0.905 37.096 38.000 0.002 0.000 1.071 247 I HN 0.367 nan 8.210 nan 0.000 0.419 248 E N 0.753 120.957 120.200 0.006 0.000 2.204 248 E HA -0.165 4.186 4.350 0.002 0.000 0.195 248 E C 0.645 177.246 176.600 0.003 0.000 0.990 248 E CA 0.664 57.056 56.400 -0.014 0.000 0.821 248 E CB -0.030 29.660 29.700 -0.016 0.000 0.750 248 E HN 0.457 nan 8.360 nan 0.000 0.477 249 N N -0.184 118.554 118.700 0.063 0.000 2.376 249 N HA 0.124 4.865 4.740 0.002 0.000 0.249 249 N C -0.144 175.533 175.510 0.279 0.000 1.140 249 N CA 0.090 53.232 53.050 0.153 0.000 0.870 249 N CB 1.263 39.867 38.487 0.195 0.000 1.124 249 N HN 0.029 nan 8.380 nan 0.000 0.505 250 A N -0.697 122.197 122.820 0.124 0.000 2.470 250 A HA 0.123 4.444 4.320 0.002 0.000 0.251 250 A C 0.133 177.611 177.584 -0.175 0.000 1.245 250 A CA 0.006 52.150 52.037 0.178 0.000 0.932 250 A CB -0.079 18.982 19.000 0.103 0.000 1.037 250 A HN 0.392 nan 8.150 nan 0.000 0.522 251 H N -1.110 117.561 119.070 -0.665 0.000 2.690 251 H HA 0.393 4.951 4.556 0.003 0.000 0.368 251 H C 0.803 175.291 175.328 -1.401 0.000 1.150 251 H CA -0.489 55.008 56.048 -0.919 0.000 1.174 251 H CB 1.278 30.771 29.762 -0.449 0.000 1.684 251 H HN 0.182 nan 8.280 nan 0.000 0.538 252 E N 2.669 122.123 120.200 -1.243 0.000 2.108 252 E HA -0.304 4.047 4.350 0.002 0.000 0.203 252 E C 1.960 178.473 176.600 -0.147 0.000 1.022 252 E CA 1.844 57.870 56.400 -0.623 0.000 0.823 252 E CB 0.027 29.552 29.700 -0.291 0.000 0.744 252 E HN 0.634 nan 8.360 nan 0.000 0.456 253 R N 0.143 120.680 120.500 0.061 0.000 2.200 253 R HA -0.058 4.284 4.340 0.002 0.000 0.234 253 R C 1.582 177.862 176.300 -0.033 0.000 1.127 253 R CA 1.577 57.671 56.100 -0.010 0.000 0.989 253 R CB -0.115 30.115 30.300 -0.117 0.000 0.869 253 R HN -0.063 nan 8.270 nan 0.000 0.459 254 S N -0.959 114.699 115.700 -0.071 0.000 2.559 254 S HA 0.146 4.618 4.470 0.002 0.000 0.226 254 S C -0.452 174.244 174.600 0.160 0.000 1.000 254 S CA -0.700 57.506 58.200 0.010 0.000 0.948 254 S CB 0.165 63.354 63.200 -0.018 0.000 0.870 254 S HN 0.241 nan 8.310 nan 0.000 0.497 255 W N 4.079 125.403 121.300 0.040 0.000 2.126 255 W HA 0.336 4.996 4.660 0.000 0.000 0.346 255 W C -2.363 174.174 176.519 0.030 0.000 1.279 255 W CA -2.679 54.680 57.345 0.023 0.000 1.259 255 W CB -0.609 28.858 29.460 0.013 0.000 1.133 255 W HN -0.001 nan 8.180 nan 0.000 0.592 256 P HA -0.022 nan 4.420 nan 0.000 0.274 256 P C 0.540 177.932 177.300 0.153 0.000 1.256 256 P CA 0.099 63.291 63.100 0.153 0.000 0.795 256 P CB 0.978 32.735 31.700 0.095 0.000 1.038 257 Q N 1.041 120.911 119.800 0.116 0.000 2.133 257 Q HA -0.127 4.214 4.340 0.002 0.000 0.208 257 Q C 2.184 178.256 176.000 0.119 0.000 0.991 257 Q CA 2.371 58.239 55.803 0.109 0.000 0.867 257 Q CB -1.709 27.078 28.738 0.082 0.000 0.911 257 Q HN 0.777 nan 8.270 nan 0.000 0.417 258 G N -0.267 108.601 108.800 0.113 0.000 2.708 258 G HA2 0.065 4.026 3.960 0.002 0.000 0.210 258 G HA3 0.065 4.026 3.960 0.002 0.000 0.210 258 G C 1.059 176.063 174.900 0.174 0.000 1.141 258 G CA 0.318 45.500 45.100 0.136 0.000 0.788 258 G HN 0.317 nan 8.290 nan 0.000 0.531 259 L N -1.523 119.792 121.223 0.154 0.000 3.500 259 L HA 0.287 4.629 4.340 0.002 0.000 0.320 259 L C 2.512 179.579 176.870 0.327 0.000 1.205 259 L CA 0.407 55.341 54.840 0.157 0.000 1.117 259 L CB 0.097 42.062 42.059 -0.156 0.000 1.542 259 L HN 0.087 nan 8.230 nan 0.000 0.622 260 A N 0.764 123.753 122.820 0.280 0.000 1.940 260 A HA -0.068 4.253 4.320 0.002 0.000 0.219 260 A C 1.327 179.036 177.584 0.209 0.000 1.176 260 A CA 2.159 54.355 52.037 0.264 0.000 0.631 260 A CB -0.517 18.589 19.000 0.176 0.000 0.814 260 A HN 0.441 nan 8.150 nan 0.000 0.446 261 T N -5.016 109.644 114.554 0.177 0.000 2.916 261 T HA 0.487 4.838 4.350 0.002 0.000 0.292 261 T C 0.700 175.486 174.700 0.144 0.000 1.055 261 T CA -0.184 61.998 62.100 0.136 0.000 1.009 261 T CB 1.175 70.100 68.868 0.096 0.000 1.118 261 T HN 0.212 nan 8.240 nan 0.000 0.497 262 L N 1.231 122.524 121.223 0.117 0.000 2.042 262 L HA -0.030 4.311 4.340 0.002 0.000 0.210 262 L C 2.408 179.336 176.870 0.096 0.000 1.076 262 L CA 1.944 56.852 54.840 0.113 0.000 0.749 262 L CB -1.157 40.953 42.059 0.084 0.000 0.893 262 L HN 0.889 nan 8.230 nan 0.000 0.432 263 E N -1.258 118.987 120.200 0.075 0.000 2.051 263 E HA -0.205 4.146 4.350 0.002 0.000 0.192 263 E C 1.936 178.570 176.600 0.055 0.000 0.991 263 E CA 1.819 58.252 56.400 0.055 0.000 0.799 263 E CB -0.386 29.341 29.700 0.045 0.000 0.748 263 E HN 0.532 nan 8.360 nan 0.000 0.449 264 T N 0.909 115.509 114.554 0.077 0.000 2.821 264 T HA -0.088 4.263 4.350 0.002 0.000 0.267 264 T C 1.796 176.549 174.700 0.089 0.000 1.046 264 T CA 0.867 63.015 62.100 0.080 0.000 1.139 264 T CB -0.081 68.851 68.868 0.108 0.000 0.871 264 T HN 0.112 nan 8.240 nan 0.000 0.454 265 R N 0.795 121.380 120.500 0.142 0.000 2.092 265 R HA 0.060 4.401 4.340 0.002 0.000 0.231 265 R C 1.390 177.703 176.300 0.022 0.000 1.119 265 R CA 0.686 56.899 56.100 0.189 0.000 0.970 265 R CB -0.109 30.366 30.300 0.291 0.000 0.864 265 R HN 0.552 nan 8.270 nan 0.000 0.440 269 R N 2.181 122.320 120.500 -0.603 0.000 2.133 269 R HA -0.200 4.142 4.340 0.002 0.000 0.245 269 R C 2.185 178.192 176.300 -0.489 0.000 1.137 269 R CA 2.561 58.345 56.100 -0.526 0.000 0.947 269 R CB 0.036 30.231 30.300 -0.174 0.000 0.865 269 R HN 0.337 nan 8.270 nan 0.000 0.437 270 R N -0.962 119.357 120.500 -0.303 0.000 2.097 270 R HA -0.249 4.092 4.340 0.002 0.000 0.236 270 R C 2.402 178.593 176.300 -0.180 0.000 1.135 270 R CA 2.115 58.103 56.100 -0.187 0.000 0.934 270 R CB -1.516 28.699 30.300 -0.140 0.000 0.846 270 R HN 0.415 nan 8.270 nan 0.000 0.431 271 Y N 0.660 120.721 120.300 -0.399 0.000 2.165 271 Y HA -0.302 4.250 4.550 0.002 0.000 0.286 271 Y C 2.033 177.671 175.900 -0.437 0.000 1.155 271 Y CA 0.973 58.851 58.100 -0.370 0.000 1.164 271 Y CB -0.061 38.193 38.460 -0.343 0.000 0.978 271 Y HN 0.048 nan 8.280 nan 0.000 0.513 272 Y N 0.774 120.654 120.300 -0.699 0.000 2.283 272 Y HA -0.280 4.272 4.550 0.003 0.000 0.285 272 Y C 2.102 177.493 175.900 -0.849 0.000 1.176 272 Y CA 1.059 58.449 58.100 -1.184 0.000 1.229 272 Y CB -1.160 36.137 38.460 -1.938 0.000 0.975 272 Y HN 0.358 nan 8.280 nan 0.000 0.537 273 E N -0.335 119.661 120.200 -0.341 0.000 2.333 273 E HA -0.160 4.191 4.350 0.002 0.000 0.198 273 E C 1.366 178.011 176.600 0.076 0.000 1.007 273 E CA 0.691 57.120 56.400 0.048 0.000 0.845 273 E CB -0.147 29.599 29.700 0.077 0.000 0.766 273 E HN 0.496 nan 8.360 nan 0.000 0.507 274 N N -0.107 118.555 118.700 -0.062 0.000 2.412 274 N HA -0.030 4.711 4.740 0.002 0.000 0.184 274 N C -0.131 175.419 175.510 0.067 0.000 1.101 274 N CA 0.269 53.330 53.050 0.018 0.000 0.881 274 N CB 0.150 38.644 38.487 0.013 0.000 0.969 274 N HN 0.210 nan 8.380 nan 0.000 0.459 275 Y N 0.518 120.808 120.300 -0.017 0.000 2.578 275 Y HA 0.014 4.565 4.550 0.002 0.000 0.339 275 Y C 0.800 176.768 175.900 0.113 0.000 1.231 275 Y CA -0.258 57.843 58.100 0.001 0.000 1.461 275 Y CB 0.844 39.309 38.460 0.009 0.000 1.323 275 Y HN -0.287 nan 8.280 nan 0.000 0.590 276 V N 4.137 124.240 119.914 0.315 0.000 2.318 276 V HA 0.509 4.631 4.120 0.002 0.000 0.271 276 V C -0.053 176.113 176.094 0.119 0.000 1.030 276 V CA -0.505 61.912 62.300 0.195 0.000 0.844 276 V CB 0.395 32.327 31.823 0.181 0.000 1.015 276 V HN 0.779 nan 8.190 nan 0.000 0.460 277 A N 6.389 129.265 122.820 0.093 0.000 2.350 277 A HA 0.909 5.230 4.320 0.002 0.000 0.324 277 A C -0.478 177.090 177.584 -0.026 0.000 1.118 277 A CA -0.826 51.225 52.037 0.023 0.000 0.783 277 A CB 1.412 20.442 19.000 0.049 0.000 1.236 277 A HN 0.537 nan 8.150 nan 0.000 0.457 278 K N 1.067 121.427 120.400 -0.067 0.000 2.207 278 K HA 0.420 4.742 4.320 0.002 0.000 0.255 278 K C -0.544 176.000 176.600 -0.093 0.000 0.941 278 K CA -0.910 55.312 56.287 -0.108 0.000 0.825 278 K CB 1.896 34.280 32.500 -0.194 0.000 1.119 278 K HN 0.703 nan 8.250 nan 0.000 0.430 279 R N 2.324 122.770 120.500 -0.089 0.000 2.347 279 R HA 0.223 4.564 4.340 0.002 0.000 0.304 279 R C -0.233 176.043 176.300 -0.040 0.000 1.072 279 R CA -0.001 56.062 56.100 -0.061 0.000 0.980 279 R CB -0.249 30.014 30.300 -0.060 0.000 0.986 279 R HN 0.584 nan 8.270 nan 0.000 0.448 280 I N 8.502 129.074 120.570 0.004 0.000 2.363 280 I HA 0.169 4.340 4.170 0.002 0.000 0.292 280 I C -1.574 174.563 176.117 0.032 0.000 1.075 280 I CA -1.901 59.429 61.300 0.050 0.000 1.333 280 I CB 1.031 39.078 38.000 0.079 0.000 1.415 280 I HN 0.510 nan 8.210 nan 0.000 0.502 281 P HA -0.049 nan 4.420 nan 0.000 0.262 281 P C 0.790 178.104 177.300 0.023 0.000 1.182 281 P CA 0.610 63.724 63.100 0.022 0.000 0.761 281 P CB 0.692 32.410 31.700 0.029 0.000 0.795 282 G N 1.560 110.367 108.800 0.011 0.000 2.168 282 G HA2 -0.212 3.749 3.960 0.002 0.000 0.263 282 G HA3 -0.212 3.749 3.960 0.002 0.000 0.263 282 G C 0.065 174.971 174.900 0.010 0.000 0.977 282 G CA 0.223 45.329 45.100 0.010 0.000 0.659 282 G HN 0.617 nan 8.290 nan 0.000 0.533 283 K N -0.609 119.798 120.400 0.013 0.000 2.435 283 K HA 0.446 4.767 4.320 0.002 0.000 0.251 283 K C -0.227 176.382 176.600 0.016 0.000 0.954 283 K CA -0.896 55.401 56.287 0.016 0.000 0.820 283 K CB 1.287 33.805 32.500 0.029 0.000 1.292 283 K HN 0.016 nan 8.250 nan 0.000 0.436 284 Q N 0.917 120.730 119.800 0.022 0.000 3.247 284 Q HA 0.346 4.687 4.340 0.002 0.000 0.326 284 Q C -0.703 175.371 176.000 0.123 0.000 1.402 284 Q CA -0.144 55.680 55.803 0.035 0.000 0.994 284 Q CB 0.131 28.884 28.738 0.025 0.000 1.647 284 Q HN 0.585 nan 8.270 nan 0.000 0.523 285 A N -0.045 122.836 122.820 0.102 0.000 2.587 285 A HA 0.801 5.122 4.320 0.002 0.000 0.293 285 A C -0.736 176.908 177.584 0.099 0.000 1.087 285 A CA -0.614 51.517 52.037 0.158 0.000 0.692 285 A CB 1.570 20.632 19.000 0.104 0.000 1.291 285 A HN 0.180 nan 8.150 nan 0.000 0.407 286 V N -1.783 118.204 119.914 0.122 0.000 3.160 286 V HA 0.941 5.063 4.120 0.002 0.000 0.310 286 V C -0.898 175.220 176.094 0.041 0.000 1.181 286 V CA -0.832 61.497 62.300 0.048 0.000 1.047 286 V CB 1.476 33.306 31.823 0.012 0.000 1.068 286 V HN 0.956 nan 8.190 nan 0.000 0.441 287 V N 1.596 121.512 119.914 0.002 0.000 2.604 287 V HA 0.773 4.894 4.120 0.002 0.000 0.305 287 V C -0.105 175.954 176.094 -0.059 0.000 1.043 287 V CA -0.298 62.003 62.300 0.003 0.000 0.888 287 V CB 1.666 33.515 31.823 0.044 0.000 0.995 287 V HN 0.878 nan 8.190 nan 0.000 0.429 291 C N 0.961 120.337 119.300 0.127 0.000 2.402 291 C HA 0.110 4.571 4.460 0.002 0.000 0.301 291 C C 1.564 176.631 174.990 0.128 0.000 1.455 291 C CA 1.793 60.903 59.018 0.154 0.000 1.787 291 C CB -1.500 26.400 27.740 0.268 0.000 1.726 291 C HN 0.635 nan 8.230 nan 0.000 0.565 292 E N 0.063 120.329 120.200 0.110 0.000 2.562 292 E HA 0.156 4.508 4.350 0.002 0.000 0.214 292 E C 0.422 177.122 176.600 0.166 0.000 0.979 292 E CA -0.119 56.348 56.400 0.112 0.000 1.002 292 E CB 0.112 29.855 29.700 0.073 0.000 1.048 292 E HN 0.656 nan 8.360 nan 0.000 0.488 293 N N 0.942 119.727 118.700 0.142 0.000 2.517 293 N HA 0.075 4.816 4.740 0.002 0.000 0.285 293 N C 0.109 175.628 175.510 0.015 0.000 1.528 293 N CA 0.066 53.179 53.050 0.106 0.000 0.892 293 N CB 0.935 39.463 38.487 0.068 0.000 1.356 293 N HN 0.171 nan 8.380 nan 0.000 0.495 294 Q N 0.042 119.910 119.800 0.114 0.000 2.364 294 Q HA -0.076 4.265 4.340 0.002 0.000 0.207 294 Q C 0.946 176.989 176.000 0.071 0.000 0.970 294 Q CA 0.942 56.792 55.803 0.077 0.000 0.888 294 Q CB 0.035 28.829 28.738 0.094 0.000 0.951 294 Q HN 0.561 nan 8.270 nan 0.000 0.469 298 D N -0.069 120.353 120.400 0.038 0.000 2.123 298 D HA 0.009 4.651 4.640 0.002 0.000 0.200 298 D C 0.604 176.928 176.300 0.040 0.000 0.976 298 D CA 1.082 55.102 54.000 0.034 0.000 0.831 298 D CB 0.161 40.982 40.800 0.035 0.000 0.974 298 D HN 0.376 nan 8.370 nan 0.000 0.469 302 Q N 0.556 120.375 119.800 0.033 0.000 2.320 302 Q HA 0.588 4.930 4.340 0.002 0.000 0.272 302 Q C -1.360 174.673 176.000 0.056 0.000 1.023 302 Q CA -0.541 55.294 55.803 0.054 0.000 0.855 302 Q CB 2.695 31.479 28.738 0.076 0.000 1.367 302 Q HN 1.030 nan 8.270 nan 0.000 0.406 303 E N 3.893 124.130 120.200 0.061 0.000 2.338 303 E HA 0.180 4.531 4.350 0.002 0.000 0.272 303 E C -1.793 174.845 176.600 0.064 0.000 1.029 303 E CA -1.563 54.877 56.400 0.067 0.000 0.872 303 E CB 1.032 30.773 29.700 0.068 0.000 1.015 303 E HN 0.421 nan 8.360 nan 0.000 0.417 304 P HA 0.196 nan 4.420 nan 0.000 0.235 304 P C -0.028 177.318 177.300 0.076 0.000 1.177 304 P CA 0.339 63.484 63.100 0.076 0.000 0.785 304 P CB 0.738 32.476 31.700 0.064 0.000 0.885 305 G N -0.181 108.660 108.800 0.068 0.000 2.342 305 G HA2 0.469 4.430 3.960 0.002 0.000 0.297 305 G HA3 0.469 4.430 3.960 0.002 0.000 0.297 305 G C -2.208 172.723 174.900 0.051 0.000 1.313 305 G CA -0.651 44.480 45.100 0.052 0.000 0.830 305 G HN 0.214 nan 8.290 nan 0.000 0.506 306 L N -2.176 119.053 121.223 0.010 0.000 2.327 306 L HA 0.999 5.341 4.340 0.002 0.000 0.258 306 L C -0.386 176.504 176.870 0.033 0.000 1.024 306 L CA -1.250 53.614 54.840 0.039 0.000 0.825 306 L CB 1.392 43.419 42.059 -0.054 0.000 1.386 306 L HN 0.609 nan 8.230 nan 0.000 0.417 310 F N 1.721 121.649 119.950 -0.037 0.000 2.620 310 F HA 0.723 5.252 4.527 0.002 0.000 0.320 310 F C 0.966 176.707 175.800 -0.099 0.000 1.069 310 F CA -0.461 57.507 58.000 -0.053 0.000 0.953 310 F CB 1.789 40.735 39.000 -0.090 0.000 1.322 310 F HN 0.466 nan 8.300 nan 0.000 0.479 311 A N -0.547 122.311 122.820 0.063 0.000 1.984 311 A HA 0.209 4.530 4.320 0.002 0.000 0.214 311 A C 0.261 177.536 177.584 -0.515 0.000 1.173 311 A CA 1.036 52.932 52.037 -0.235 0.000 0.673 311 A CB -0.277 18.583 19.000 -0.233 0.000 0.830 311 A HN 0.716 nan 8.150 nan 0.000 0.453 312 H N -4.447 114.673 119.070 0.085 0.000 2.990 312 H HA 0.445 5.003 4.556 0.003 0.000 0.336 312 H C 0.746 176.041 175.328 -0.055 0.000 1.306 312 H CA -0.242 55.815 56.048 0.014 0.000 1.118 312 H CB 0.954 30.721 29.762 0.008 0.000 1.856 312 H HN 0.584 nan 8.280 nan 0.000 0.538 313 G N 0.072 108.890 108.800 0.030 0.000 2.254 313 G HA2 -0.290 3.672 3.960 0.002 0.000 0.225 313 G HA3 -0.290 3.672 3.960 0.002 0.000 0.225 313 G C -0.007 174.731 174.900 -0.269 0.000 1.003 313 G CA 0.124 45.142 45.100 -0.137 0.000 0.622 313 G HN 0.469 nan 8.290 nan 0.000 0.507 314 V N 2.315 122.058 119.914 -0.286 0.000 2.415 314 V HA 0.474 4.596 4.120 0.002 0.000 0.267 314 V C 0.501 176.491 176.094 -0.173 0.000 1.042 314 V CA 0.418 62.533 62.300 -0.309 0.000 1.000 314 V CB 0.892 32.558 31.823 -0.261 0.000 1.015 314 V HN 0.468 nan 8.190 nan 0.000 0.478 315 E N 3.024 123.126 120.200 -0.164 0.000 2.355 315 E HA 0.522 4.874 4.350 0.002 0.000 0.261 315 E C -0.551 175.999 176.600 -0.083 0.000 0.943 315 E CA -0.949 55.390 56.400 -0.101 0.000 0.806 315 E CB 2.063 31.712 29.700 -0.084 0.000 1.286 315 E HN 0.697 nan 8.360 nan 0.000 0.424 316 E N 0.000 120.165 120.200 -0.058 0.000 2.725 316 E HA 0.000 4.351 4.350 0.002 0.000 0.291 316 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 316 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 316 E HN 0.000 nan 8.360 nan 0.000 0.440