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 3edq_1_B DATA FIRST_RESID 186 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAT EFESFSFDAT FHAKKQIPCI VSMLTKELYF YHH 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 186 K HA 0.000 nan 4.320 nan 0.000 0.191 186 K C 0.000 176.609 176.600 0.016 0.000 0.988 186 K CA 0.000 56.295 56.287 0.013 0.000 0.838 186 K CB 0.000 32.508 32.500 0.014 0.000 1.064 187 I N -1.654 118.928 120.570 0.020 0.000 2.846 187 I HA 0.625 4.812 4.170 0.029 0.000 0.307 187 I C -2.461 173.678 176.117 0.037 0.000 1.053 187 I CA -2.469 58.847 61.300 0.027 0.000 1.050 187 I CB 1.372 39.388 38.000 0.027 0.000 1.239 187 I HN 0.274 nan 8.210 nan 0.000 0.439 188 P HA 0.091 nan 4.420 nan 0.000 0.268 188 P C 0.916 178.262 177.300 0.075 0.000 1.205 188 P CA -0.574 62.557 63.100 0.052 0.000 0.771 188 P CB 1.058 32.790 31.700 0.053 0.000 0.858 189 V N -0.378 119.579 119.914 0.072 0.000 2.913 189 V HA -0.098 4.039 4.120 0.029 0.000 0.260 189 V C 1.106 177.297 176.094 0.162 0.000 1.098 189 V CA 1.397 63.760 62.300 0.104 0.000 1.121 189 V CB -0.859 31.010 31.823 0.076 0.000 0.714 189 V HN 0.401 nan 8.190 nan 0.000 0.487 190 E N 1.201 121.471 120.200 0.117 0.000 2.479 190 E HA 0.396 4.764 4.350 0.029 0.000 0.193 190 E C 1.116 177.874 176.600 0.264 0.000 1.049 190 E CA 0.616 57.079 56.400 0.106 0.000 0.870 190 E CB 0.501 30.201 29.700 0.001 0.000 0.944 190 E HN 0.773 nan 8.360 nan 0.000 0.492 191 A N 1.514 124.471 122.820 0.229 0.000 2.366 191 A HA 0.177 4.514 4.320 0.029 0.000 0.249 191 A C 0.286 178.003 177.584 0.221 0.000 1.084 191 A CA -0.068 52.087 52.037 0.196 0.000 0.794 191 A CB 0.255 19.317 19.000 0.103 0.000 1.034 191 A HN 0.208 nan 8.150 nan 0.000 0.491 192 D N -1.633 118.837 120.400 0.116 0.000 3.017 192 D HA -0.146 4.511 4.640 0.029 0.000 0.220 192 D C -0.753 175.462 176.300 -0.141 0.000 1.141 192 D CA 1.302 55.288 54.000 -0.022 0.000 0.848 192 D CB -1.798 38.951 40.800 -0.086 0.000 1.102 192 D HN 0.423 nan 8.370 nan 0.000 0.427 193 F N 0.282 120.172 119.950 -0.100 0.000 2.425 193 F HA 0.553 5.097 4.527 0.028 0.000 0.331 193 F C 0.657 176.262 175.800 -0.325 0.000 1.085 193 F CA -0.965 56.874 58.000 -0.269 0.000 1.028 193 F CB 1.706 40.484 39.000 -0.370 0.000 1.177 193 F HN -0.144 nan 8.300 nan 0.000 0.487 194 L N 4.175 125.238 121.223 -0.266 0.000 2.410 194 L HA 0.493 4.850 4.340 0.029 0.000 0.270 194 L C -1.977 174.669 176.870 -0.373 0.000 0.983 194 L CA -0.824 53.908 54.840 -0.181 0.000 0.822 194 L CB 1.358 43.426 42.059 0.016 0.000 1.285 194 L HN 0.568 nan 8.230 nan 0.000 0.409 195 Y N 3.849 124.177 120.300 0.047 0.000 2.356 195 Y HA 0.646 5.213 4.550 0.028 0.000 0.334 195 Y C 0.599 176.398 175.900 -0.169 0.000 0.958 195 Y CA -0.709 57.294 58.100 -0.161 0.000 1.196 195 Y CB 1.751 40.026 38.460 -0.308 0.000 1.137 195 Y HN 0.705 nan 8.280 nan 0.000 0.485 196 A N 4.458 127.271 122.820 -0.011 0.000 2.582 196 A HA 0.504 4.842 4.320 0.029 0.000 0.336 196 A C -1.280 176.297 177.584 -0.010 0.000 1.445 196 A CA -0.512 51.588 52.037 0.105 0.000 0.997 196 A CB -0.652 18.526 19.000 0.296 0.000 1.148 196 A HN 0.699 nan 8.150 nan 0.000 0.514 197 Y N 1.296 121.580 120.300 -0.028 0.000 2.309 197 Y HA 0.195 4.762 4.550 0.028 0.000 0.327 197 Y C 1.890 177.377 175.900 -0.689 0.000 1.172 197 Y CA 0.540 58.512 58.100 -0.214 0.000 1.280 197 Y CB 1.308 39.694 38.460 -0.124 0.000 1.234 197 Y HN 0.775 nan 8.280 nan 0.000 0.512 198 S N -0.229 115.026 115.700 -0.740 0.000 2.447 198 S HA -0.038 4.450 4.470 0.029 0.000 0.233 198 S C 0.718 175.043 174.600 -0.458 0.000 1.006 198 S CA 1.045 58.548 58.200 -1.161 0.000 0.957 198 S CB -0.083 62.814 63.200 -0.505 0.000 0.773 198 S HN 0.697 nan 8.310 nan 0.000 0.507 199 T N -0.033 114.388 114.554 -0.222 0.000 2.816 199 T HA 0.644 5.011 4.350 0.029 0.000 0.299 199 T C -0.995 173.646 174.700 -0.099 0.000 1.230 199 T CA -0.231 61.800 62.100 -0.114 0.000 1.007 199 T CB 1.441 70.272 68.868 -0.062 0.000 1.289 199 T HN 0.475 nan 8.240 nan 0.000 0.508 200 A N 2.722 125.481 122.820 -0.102 0.000 2.366 200 A HA 0.651 4.988 4.320 0.029 0.000 0.249 200 A C -2.428 175.154 177.584 -0.003 0.000 1.084 200 A CA -1.070 50.912 52.037 -0.092 0.000 0.794 200 A CB -0.607 18.276 19.000 -0.196 0.000 1.034 200 A HN 0.626 nan 8.150 nan 0.000 0.491 201 P HA 0.257 nan 4.420 nan 0.000 0.262 201 P C 0.962 178.290 177.300 0.047 0.000 1.182 201 P CA 1.831 64.882 63.100 -0.082 0.000 0.761 201 P CB 0.572 32.205 31.700 -0.111 0.000 0.795 202 G N 1.025 109.787 108.800 -0.063 0.000 2.213 202 G HA2 -0.239 3.738 3.960 0.029 0.000 0.236 202 G HA3 -0.239 3.738 3.960 0.029 0.000 0.236 202 G C -0.284 174.434 174.900 -0.303 0.000 0.991 202 G CA -0.390 44.602 45.100 -0.181 0.000 0.629 202 G HN 0.447 nan 8.290 nan 0.000 0.517 203 Y N -0.187 120.016 120.300 -0.161 0.000 2.496 203 Y HA 0.684 5.251 4.550 0.028 0.000 0.331 203 Y C 0.985 176.770 175.900 -0.191 0.000 1.140 203 Y CA -1.166 56.850 58.100 -0.140 0.000 1.166 203 Y CB 0.715 39.154 38.460 -0.036 0.000 1.249 203 Y HN 0.171 nan 8.280 nan 0.000 0.479 204 Y N 0.395 120.683 120.300 -0.021 0.000 2.511 204 Y HA 0.140 4.708 4.550 0.030 0.000 0.347 204 Y C 0.783 176.485 175.900 -0.330 0.000 1.257 204 Y CA 0.599 58.543 58.100 -0.260 0.000 1.469 204 Y CB 0.659 38.847 38.460 -0.454 0.000 1.353 204 Y HN 0.417 nan 8.280 nan 0.000 0.617 205 S N 1.548 117.071 115.700 -0.294 0.000 2.513 205 S HA 0.503 4.990 4.470 0.029 0.000 0.299 205 S C -1.556 172.657 174.600 -0.644 0.000 1.087 205 S CA -0.732 57.261 58.200 -0.346 0.000 1.012 205 S CB 0.494 63.583 63.200 -0.185 0.000 1.044 205 S HN 0.531 nan 8.310 nan 0.000 0.485 206 W N 2.605 123.578 121.300 -0.545 0.000 2.570 206 W HA 0.678 5.350 4.660 0.021 0.000 0.337 206 W C 0.339 176.339 176.519 -0.865 0.000 1.067 206 W CA -0.824 55.976 57.345 -0.909 0.000 1.229 206 W CB 1.139 29.458 29.460 -1.901 0.000 1.355 206 W HN 0.558 nan 8.180 nan 0.000 0.555 207 R N 2.919 123.258 120.500 -0.268 0.000 2.538 207 R HA 0.223 4.581 4.340 0.029 0.000 0.292 207 R C -0.929 175.429 176.300 0.096 0.000 1.008 207 R CA -0.651 55.398 56.100 -0.084 0.000 0.896 207 R CB 1.149 31.421 30.300 -0.047 0.000 1.187 207 R HN 0.579 nan 8.270 nan 0.000 0.440 208 N N 2.080 120.930 118.700 0.250 0.000 2.458 208 N HA -0.036 4.721 4.740 0.029 0.000 0.270 208 N C 0.745 176.358 175.510 0.171 0.000 1.102 208 N CA 0.281 53.507 53.050 0.293 0.000 0.967 208 N CB 1.537 40.256 38.487 0.386 0.000 1.078 208 N HN 0.792 nan 8.380 nan 0.000 0.471 209 S N 3.585 119.364 115.700 0.131 0.000 2.419 209 S HA -0.137 4.350 4.470 0.029 0.000 0.235 209 S C 1.500 176.149 174.600 0.081 0.000 1.019 209 S CA 0.898 59.150 58.200 0.085 0.000 0.982 209 S CB 0.071 63.311 63.200 0.066 0.000 0.789 209 S HN 0.693 nan 8.310 nan 0.000 0.490 210 K N 0.519 120.974 120.400 0.093 0.000 2.262 210 K HA 0.074 4.411 4.320 0.029 0.000 0.200 210 K C 0.541 177.195 176.600 0.089 0.000 1.058 210 K CA 0.988 57.321 56.287 0.077 0.000 0.974 210 K CB 0.024 32.563 32.500 0.065 0.000 0.910 210 K HN 0.210 nan 8.250 nan 0.000 0.484 211 D N 0.269 120.744 120.400 0.124 0.000 2.354 211 D HA 0.156 4.813 4.640 0.029 0.000 0.209 211 D C 0.653 177.047 176.300 0.157 0.000 1.015 211 D CA 0.872 54.956 54.000 0.139 0.000 0.867 211 D CB 0.823 41.725 40.800 0.170 0.000 0.933 211 D HN 0.491 nan 8.370 nan 0.000 0.520 212 G N 0.473 109.368 108.800 0.157 0.000 2.655 212 G HA2 -0.117 3.860 3.960 0.029 0.000 0.680 212 G HA3 -0.117 3.860 3.960 0.029 0.000 0.680 212 G C -0.046 174.966 174.900 0.187 0.000 1.302 212 G CA -0.358 44.827 45.100 0.140 0.000 0.872 212 G HN 0.367 nan 8.290 nan 0.000 0.540 213 S N -0.387 115.394 115.700 0.136 0.000 2.572 213 S HA 0.313 4.800 4.470 0.029 0.000 0.279 213 S C 1.222 175.947 174.600 0.209 0.000 1.341 213 S CA 0.781 59.056 58.200 0.125 0.000 1.043 213 S CB 0.658 63.914 63.200 0.094 0.000 0.887 213 S HN 0.887 nan 8.310 nan 0.000 0.516 214 W N 1.548 122.784 121.300 -0.106 0.000 2.358 214 W HA -0.027 4.643 4.660 0.016 0.000 0.303 214 W C 2.023 178.347 176.519 -0.324 0.000 1.208 214 W CA -0.049 56.957 57.345 -0.566 0.000 1.274 214 W CB -1.590 27.349 29.460 -0.868 0.000 1.138 214 W HN 0.887 nan 8.180 nan 0.000 0.515 215 F N 1.053 121.014 119.950 0.019 0.000 2.075 215 F HA -0.199 4.345 4.527 0.028 0.000 0.297 215 F C 2.089 177.923 175.800 0.057 0.000 1.113 215 F CA 1.511 59.532 58.000 0.035 0.000 1.218 215 F CB -0.756 38.274 39.000 0.049 0.000 0.984 215 F HN -0.325 nan 8.300 nan 0.000 0.472 216 I N 0.383 120.941 120.570 -0.020 0.000 2.315 216 I HA -0.254 3.933 4.170 0.029 0.000 0.248 216 I C 2.296 178.373 176.117 -0.066 0.000 1.117 216 I CA 1.145 62.357 61.300 -0.147 0.000 1.404 216 I CB -1.627 36.370 38.000 -0.005 0.000 1.071 216 I HN 0.328 nan 8.210 nan 0.000 0.419 217 Q N 0.518 120.344 119.800 0.043 0.000 2.077 217 Q HA -0.201 4.156 4.340 0.029 0.000 0.206 217 Q C 2.446 178.497 176.000 0.084 0.000 0.989 217 Q CA 2.323 58.187 55.803 0.101 0.000 0.853 217 Q CB -0.148 28.726 28.738 0.227 0.000 0.907 217 Q HN 0.432 nan 8.270 nan 0.000 0.418 218 S N 0.694 116.439 115.700 0.075 0.000 2.387 218 S HA -0.104 4.383 4.470 0.029 0.000 0.226 218 S C 1.803 176.404 174.600 0.001 0.000 1.026 218 S CA 0.724 58.981 58.200 0.095 0.000 0.972 218 S CB -0.208 63.078 63.200 0.144 0.000 0.814 218 S HN 0.240 nan 8.310 nan 0.000 0.477 219 L N 1.634 122.761 121.223 -0.160 0.000 2.017 219 L HA -0.080 4.277 4.340 0.029 0.000 0.208 219 L C 2.236 179.070 176.870 -0.060 0.000 1.073 219 L CA 1.741 56.468 54.840 -0.187 0.000 0.745 219 L CB -1.001 40.780 42.059 -0.463 0.000 0.894 219 L HN 0.312 nan 8.230 nan 0.000 0.432 220 C N -0.304 118.959 119.300 -0.062 0.000 2.425 220 C HA -0.071 4.406 4.460 0.029 0.000 0.277 220 C C 3.010 178.001 174.990 0.002 0.000 1.280 220 C CA 0.586 59.587 59.018 -0.028 0.000 1.744 220 C CB -1.668 26.058 27.740 -0.024 0.000 1.989 220 C HN 0.731 nan 8.230 nan 0.000 0.491 221 A N 0.114 122.948 122.820 0.023 0.000 1.902 221 A HA -0.152 4.185 4.320 0.029 0.000 0.217 221 A C 2.166 179.781 177.584 0.051 0.000 1.181 221 A CA 1.702 53.759 52.037 0.034 0.000 0.623 221 A CB -0.417 18.617 19.000 0.058 0.000 0.818 221 A HN 0.492 nan 8.150 nan 0.000 0.443 222 M N -0.702 118.960 119.600 0.103 0.000 2.254 222 M HA 0.073 4.570 4.480 0.029 0.000 0.265 222 M C 2.088 178.515 176.300 0.212 0.000 1.066 222 M CA 0.962 56.391 55.300 0.215 0.000 1.123 222 M CB -1.217 31.525 32.600 0.238 0.000 1.388 222 M HN 0.379 nan 8.290 nan 0.000 0.425 223 L N -0.037 121.264 121.223 0.129 0.000 2.056 223 L HA -0.220 4.137 4.340 0.029 0.000 0.207 223 L C 2.506 179.401 176.870 0.042 0.000 1.078 223 L CA 1.212 56.112 54.840 0.100 0.000 0.749 223 L CB -0.516 41.544 42.059 0.001 0.000 0.901 223 L HN 0.286 nan 8.230 nan 0.000 0.433 224 K N -0.323 120.076 120.400 -0.002 0.000 2.063 224 K HA -0.280 4.057 4.320 0.029 0.000 0.208 224 K C 2.121 178.676 176.600 -0.076 0.000 1.048 224 K CA 1.766 58.031 56.287 -0.037 0.000 0.928 224 K CB -0.176 32.299 32.500 -0.041 0.000 0.713 224 K HN 0.331 nan 8.250 nan 0.000 0.442 225 Q N -0.610 119.109 119.800 -0.135 0.000 2.137 225 Q HA -0.106 4.252 4.340 0.029 0.000 0.198 225 Q C 0.768 176.503 176.000 -0.442 0.000 0.960 225 Q CA 1.284 56.859 55.803 -0.380 0.000 0.847 225 Q CB 0.306 28.662 28.738 -0.636 0.000 0.915 225 Q HN 0.351 nan 8.270 nan 0.000 0.448 226 Y N -2.028 118.318 120.300 0.076 0.000 2.471 226 Y HA 0.431 4.998 4.550 0.029 0.000 0.249 226 Y C 1.592 177.589 175.900 0.161 0.000 1.116 226 Y CA 0.039 58.204 58.100 0.109 0.000 1.240 226 Y CB 0.248 38.786 38.460 0.131 0.000 1.251 226 Y HN 0.160 nan 8.280 nan 0.000 0.527 227 A N 0.680 123.669 122.820 0.281 0.000 2.076 227 A HA -0.212 4.125 4.320 0.029 0.000 0.220 227 A C 1.741 179.522 177.584 0.329 0.000 1.160 227 A CA 2.070 54.315 52.037 0.347 0.000 0.653 227 A CB -0.571 18.550 19.000 0.201 0.000 0.801 227 A HN 0.499 nan 8.150 nan 0.000 0.455 228 D N -1.791 118.688 120.400 0.131 0.000 2.363 228 D HA -0.046 4.611 4.640 0.029 0.000 0.220 228 D C 1.400 177.500 176.300 -0.334 0.000 0.994 228 D CA 0.955 54.892 54.000 -0.106 0.000 0.890 228 D CB 0.076 40.814 40.800 -0.104 0.000 0.906 228 D HN 0.319 nan 8.370 nan 0.000 0.530 229 K N -0.743 119.681 120.400 0.040 0.000 2.665 229 K HA 0.281 4.618 4.320 0.029 0.000 0.197 229 K C 0.418 177.253 176.600 0.390 0.000 1.463 229 K CA 0.027 56.388 56.287 0.125 0.000 1.107 229 K CB 1.135 33.743 32.500 0.180 0.000 1.584 229 K HN 0.122 nan 8.250 nan 0.000 0.558 230 L N 2.366 123.841 121.223 0.421 0.000 2.334 230 L HA 0.298 4.655 4.340 0.029 0.000 0.275 230 L C 0.649 177.717 176.870 0.329 0.000 1.036 230 L CA -0.672 54.391 54.840 0.372 0.000 0.807 230 L CB 1.558 43.762 42.059 0.242 0.000 1.231 230 L HN 0.100 nan 8.230 nan 0.000 0.438 231 E N 0.860 121.127 120.200 0.111 0.000 2.415 231 E HA -0.113 4.254 4.350 0.029 0.000 0.262 231 E C 0.421 176.959 176.600 -0.102 0.000 1.038 231 E CA 0.112 56.269 56.400 -0.404 0.000 0.921 231 E CB 0.722 30.031 29.700 -0.650 0.000 0.950 231 E HN 0.421 nan 8.360 nan 0.000 0.438 232 F N 4.057 123.819 119.950 -0.313 0.000 2.171 232 F HA -0.217 4.326 4.527 0.026 0.000 0.300 232 F C 1.943 177.719 175.800 -0.040 0.000 1.090 232 F CA 1.358 59.301 58.000 -0.096 0.000 1.293 232 F CB -0.019 38.886 39.000 -0.157 0.000 1.013 232 F HN 0.461 nan 8.300 nan 0.000 0.486 233 M N -0.888 118.611 119.600 -0.169 0.000 2.213 233 M HA -0.198 4.299 4.480 0.029 0.000 0.263 233 M C 2.191 178.492 176.300 0.001 0.000 1.062 233 M CA 1.553 56.748 55.300 -0.175 0.000 1.105 233 M CB -1.757 30.765 32.600 -0.130 0.000 1.385 233 M HN 0.346 nan 8.290 nan 0.000 0.417 234 H N -0.550 118.466 119.070 -0.089 0.000 2.428 234 H HA 0.047 4.619 4.556 0.028 0.000 0.296 234 H C 2.190 177.470 175.328 -0.080 0.000 1.062 234 H CA 0.675 56.680 56.048 -0.073 0.000 1.350 234 H CB 0.333 30.065 29.762 -0.049 0.000 1.403 234 H HN 0.289 nan 8.280 nan 0.000 0.533 235 I N 0.720 121.344 120.570 0.090 0.000 2.202 235 I HA -0.252 3.935 4.170 0.029 0.000 0.242 235 I C 2.033 178.156 176.117 0.010 0.000 1.091 235 I CA 0.981 62.338 61.300 0.094 0.000 1.368 235 I CB -0.107 38.062 38.000 0.282 0.000 1.058 235 I HN 0.238 nan 8.210 nan 0.000 0.410 236 L N 0.052 121.195 121.223 -0.135 0.000 2.201 236 L HA -0.167 4.190 4.340 0.029 0.000 0.212 236 L C 2.539 179.401 176.870 -0.013 0.000 1.105 236 L CA 1.249 56.011 54.840 -0.129 0.000 0.775 236 L CB -0.850 41.032 42.059 -0.296 0.000 0.913 236 L HN 0.269 nan 8.230 nan 0.000 0.440 237 T N -0.801 113.747 114.554 -0.009 0.000 2.821 237 T HA -0.142 4.225 4.350 0.029 0.000 0.267 237 T C 2.035 176.740 174.700 0.008 0.000 1.046 237 T CA 1.036 63.140 62.100 0.006 0.000 1.139 237 T CB -0.108 68.757 68.868 -0.005 0.000 0.871 237 T HN 0.279 nan 8.240 nan 0.000 0.454 238 R N 0.391 120.887 120.500 -0.007 0.000 2.115 238 R HA -0.013 4.344 4.340 0.029 0.000 0.230 238 R C 2.435 178.780 176.300 0.075 0.000 1.111 238 R CA 0.747 56.854 56.100 0.012 0.000 0.976 238 R CB -0.532 29.748 30.300 -0.033 0.000 0.870 238 R HN 0.239 nan 8.270 nan 0.000 0.445 239 V N 1.593 121.561 119.914 0.090 0.000 2.295 239 V HA -0.262 3.875 4.120 0.029 0.000 0.246 239 V C 1.687 177.881 176.094 0.167 0.000 1.049 239 V CA 1.768 64.147 62.300 0.131 0.000 1.024 239 V CB -0.553 31.341 31.823 0.118 0.000 0.648 239 V HN 0.324 nan 8.190 nan 0.000 0.447 240 N N 0.285 119.069 118.700 0.141 0.000 2.061 240 N HA -0.223 4.534 4.740 0.029 0.000 0.193 240 N C 1.967 177.543 175.510 0.111 0.000 1.030 240 N CA 1.870 54.996 53.050 0.126 0.000 0.856 240 N CB -0.458 38.076 38.487 0.079 0.000 1.023 240 N HN 0.432 nan 8.380 nan 0.000 0.424 241 R N 1.030 121.580 120.500 0.084 0.000 2.081 241 R HA -0.056 4.301 4.340 0.029 0.000 0.235 241 R C 2.099 178.460 176.300 0.101 0.000 1.131 241 R CA 1.448 57.591 56.100 0.071 0.000 0.960 241 R CB -0.056 30.269 30.300 0.042 0.000 0.856 241 R HN 0.171 nan 8.270 nan 0.000 0.436 242 K N -0.183 120.297 120.400 0.133 0.000 2.057 242 K HA -0.098 4.239 4.320 0.029 0.000 0.207 242 K C 1.829 178.598 176.600 0.281 0.000 1.049 242 K CA 1.546 57.940 56.287 0.177 0.000 0.931 242 K CB 0.054 32.671 32.500 0.196 0.000 0.714 242 K HN 0.062 nan 8.250 nan 0.000 0.440 243 V N 1.282 121.359 119.914 0.271 0.000 2.295 243 V HA -0.231 3.906 4.120 0.029 0.000 0.246 243 V C 2.424 178.672 176.094 0.257 0.000 1.049 243 V CA 1.998 64.464 62.300 0.277 0.000 1.024 243 V CB -0.671 31.290 31.823 0.230 0.000 0.648 243 V HN 0.503 nan 8.190 nan 0.000 0.447 244 A N 0.463 123.389 122.820 0.177 0.000 1.972 244 A HA -0.201 4.136 4.320 0.029 0.000 0.219 244 A C 2.388 180.024 177.584 0.088 0.000 1.169 244 A CA 2.556 54.668 52.037 0.124 0.000 0.635 244 A CB -0.641 18.408 19.000 0.082 0.000 0.810 244 A HN 0.654 nan 8.150 nan 0.000 0.446 245 T N -3.904 110.697 114.554 0.079 0.000 3.000 245 T HA 0.179 4.546 4.350 0.029 0.000 0.248 245 T C 1.288 175.966 174.700 -0.036 0.000 1.034 245 T CA 0.772 62.883 62.100 0.019 0.000 1.060 245 T CB 0.014 68.889 68.868 0.011 0.000 0.983 245 T HN 0.504 nan 8.240 nan 0.000 0.482 246 E N -0.078 120.103 120.200 -0.033 0.000 2.474 246 E HA 0.311 4.678 4.350 0.029 0.000 0.195 246 E C -0.891 175.377 176.600 -0.553 0.000 1.039 246 E CA -0.114 56.126 56.400 -0.267 0.000 0.881 246 E CB 0.315 29.817 29.700 -0.330 0.000 0.970 246 E HN 0.488 nan 8.360 nan 0.000 0.486 247 F N 0.700 120.410 119.950 -0.401 0.000 2.551 247 F HA 0.413 4.952 4.527 0.019 0.000 0.316 247 F C -0.002 175.373 175.800 -0.708 0.000 1.089 247 F CA -0.889 56.626 58.000 -0.809 0.000 0.915 247 F CB 2.124 40.189 39.000 -1.557 0.000 1.186 247 F HN -0.256 nan 8.300 nan 0.000 0.456 248 E N 1.075 120.987 120.200 -0.480 0.000 2.352 248 E HA 0.379 4.746 4.350 0.029 0.000 0.280 248 E C -1.327 175.232 176.600 -0.068 0.000 0.930 248 E CA -0.705 55.568 56.400 -0.212 0.000 0.765 248 E CB 1.992 31.605 29.700 -0.144 0.000 1.219 248 E HN 0.640 nan 8.360 nan 0.000 0.434 249 S N 2.809 118.511 115.700 0.004 0.000 2.576 249 S HA 0.373 4.860 4.470 0.029 0.000 0.276 249 S C -0.414 174.180 174.600 -0.009 0.000 1.339 249 S CA -0.569 57.598 58.200 -0.055 0.000 1.039 249 S CB 0.484 63.197 63.200 -0.811 0.000 0.902 249 S HN 0.436 nan 8.310 nan 0.000 0.516 250 F N 2.093 122.053 119.950 0.017 0.000 2.445 250 F HA 0.619 5.163 4.527 0.029 0.000 0.348 250 F C -0.209 175.645 175.800 0.088 0.000 1.125 250 F CA -0.165 57.939 58.000 0.174 0.000 0.983 250 F CB 1.545 40.607 39.000 0.103 0.000 1.198 250 F HN 0.783 nan 8.300 nan 0.000 0.436 251 S N 4.724 120.232 115.700 -0.320 0.000 2.546 251 S HA 0.440 4.927 4.470 0.029 0.000 0.274 251 S C 0.155 174.487 174.600 -0.446 0.000 1.121 251 S CA -0.552 57.451 58.200 -0.329 0.000 0.887 251 S CB 0.740 63.947 63.200 0.012 0.000 1.094 251 S HN 0.491 nan 8.310 nan 0.000 0.474 252 F N 1.397 121.211 119.950 -0.226 0.000 2.604 252 F HA 0.225 4.771 4.527 0.031 0.000 0.298 252 F C 1.283 177.025 175.800 -0.097 0.000 1.131 252 F CA 0.057 57.942 58.000 -0.192 0.000 1.457 252 F CB -0.202 38.751 39.000 -0.078 0.000 1.095 252 F HN 0.484 nan 8.300 nan 0.000 0.574 253 D N 0.152 120.639 120.400 0.145 0.000 2.317 253 D HA 0.365 5.022 4.640 0.029 0.000 0.234 253 D C 1.186 177.574 176.300 0.146 0.000 1.112 253 D CA 0.103 54.212 54.000 0.181 0.000 0.840 253 D CB 1.612 42.603 40.800 0.318 0.000 1.078 253 D HN 0.074 nan 8.370 nan 0.000 0.486 254 A N 3.253 126.118 122.820 0.075 0.000 1.978 254 A HA -0.172 4.165 4.320 0.029 0.000 0.220 254 A C 2.016 179.628 177.584 0.048 0.000 1.170 254 A CA 1.758 53.831 52.037 0.059 0.000 0.636 254 A CB -0.567 18.450 19.000 0.028 0.000 0.810 254 A HN 0.659 nan 8.150 nan 0.000 0.448 255 T N -1.086 113.451 114.554 -0.028 0.000 2.803 255 T HA -0.127 4.240 4.350 0.029 0.000 0.269 255 T C 0.956 175.430 174.700 -0.376 0.000 1.052 255 T CA 1.572 63.517 62.100 -0.259 0.000 1.136 255 T CB -0.383 68.200 68.868 -0.474 0.000 0.864 255 T HN 0.527 nan 8.240 nan 0.000 0.467 256 F N -0.801 119.213 119.950 0.107 0.000 2.661 256 F HA 0.316 4.862 4.527 0.032 0.000 0.306 256 F C 0.749 176.555 175.800 0.009 0.000 1.094 256 F CA -0.840 57.246 58.000 0.144 0.000 1.254 256 F CB 0.246 39.365 39.000 0.198 0.000 1.040 256 F HN 0.109 nan 8.300 nan 0.000 0.562 257 H N 0.519 119.603 119.070 0.024 0.000 2.487 257 H HA 0.563 5.135 4.556 0.027 0.000 0.333 257 H C 0.727 176.019 175.328 -0.059 0.000 1.114 257 H CA -0.317 55.686 56.048 -0.075 0.000 1.310 257 H CB 1.319 31.022 29.762 -0.098 0.000 1.462 257 H HN 0.172 nan 8.280 nan 0.000 0.516 258 A N 2.816 125.176 122.820 -0.767 0.000 2.860 258 A HA -0.186 4.151 4.320 0.029 0.000 0.267 258 A C 0.052 177.513 177.584 -0.205 0.000 1.421 258 A CA 0.886 52.618 52.037 -0.508 0.000 0.831 258 A CB -2.086 16.648 19.000 -0.444 0.000 1.041 258 A HN 0.520 nan 8.150 nan 0.000 0.623 259 K N 0.216 120.504 120.400 -0.186 0.000 2.090 259 K HA 0.691 5.028 4.320 0.029 0.000 0.249 259 K C 0.419 177.043 176.600 0.040 0.000 0.995 259 K CA -0.227 56.038 56.287 -0.037 0.000 0.914 259 K CB 0.718 33.237 32.500 0.032 0.000 1.057 259 K HN 0.413 nan 8.250 nan 0.000 0.462 260 K N 1.016 121.529 120.400 0.189 0.000 2.395 260 K HA 0.402 4.739 4.320 0.029 0.000 0.245 260 K C -0.766 176.065 176.600 0.384 0.000 1.017 260 K CA -0.788 55.660 56.287 0.268 0.000 0.852 260 K CB 2.111 34.697 32.500 0.144 0.000 1.311 260 K HN 0.551 nan 8.250 nan 0.000 0.452 261 Q N 0.876 120.911 119.800 0.393 0.000 2.340 261 Q HA 0.507 4.865 4.340 0.029 0.000 0.276 261 Q C -1.847 174.262 176.000 0.182 0.000 1.048 261 Q CA -0.762 55.232 55.803 0.319 0.000 0.832 261 Q CB 2.101 31.142 28.738 0.505 0.000 1.373 261 Q HN 0.512 nan 8.270 nan 0.000 0.409 262 I N 4.648 125.248 120.570 0.051 0.000 2.466 262 I HA 0.537 4.724 4.170 0.029 0.000 0.289 262 I C -2.669 173.441 176.117 -0.012 0.000 1.026 262 I CA -2.298 59.018 61.300 0.026 0.000 1.078 262 I CB 1.948 39.934 38.000 -0.024 0.000 1.249 262 I HN 0.521 nan 8.210 nan 0.000 0.429 263 P HA 0.207 nan 4.420 nan 0.000 0.274 263 P C -1.362 175.919 177.300 -0.031 0.000 1.260 263 P CA -0.466 62.586 63.100 -0.080 0.000 0.793 263 P CB 0.522 32.201 31.700 -0.036 0.000 1.048 264 C N 2.067 121.355 119.300 -0.020 0.000 2.442 264 C HA 0.551 5.028 4.460 0.029 0.000 0.335 264 C C -0.611 174.464 174.990 0.140 0.000 1.134 264 C CA -0.630 58.418 59.018 0.050 0.000 1.344 264 C CB -1.338 26.410 27.740 0.013 0.000 1.956 264 C HN 0.393 nan 8.230 nan 0.000 0.438 265 I N 6.283 126.920 120.570 0.111 0.000 2.352 265 I HA 0.364 4.552 4.170 0.029 0.000 0.290 265 I C -0.199 176.009 176.117 0.153 0.000 1.036 265 I CA -0.094 61.274 61.300 0.114 0.000 1.336 265 I CB 1.288 39.316 38.000 0.045 0.000 1.407 265 I HN 0.351 nan 8.210 nan 0.000 0.497 266 V N 5.461 125.511 119.914 0.228 0.000 2.326 266 V HA 0.253 4.390 4.120 0.029 0.000 0.281 266 V C 0.041 176.284 176.094 0.248 0.000 1.015 266 V CA -0.331 62.132 62.300 0.271 0.000 0.823 266 V CB 1.267 33.343 31.823 0.421 0.000 1.009 266 V HN 0.769 nan 8.190 nan 0.000 0.436 267 S N 5.005 120.800 115.700 0.158 0.000 2.456 267 S HA 0.632 5.120 4.470 0.029 0.000 0.316 267 S C 0.168 174.840 174.600 0.120 0.000 1.089 267 S CA -0.607 57.661 58.200 0.114 0.000 1.101 267 S CB 1.064 64.299 63.200 0.057 0.000 0.995 267 S HN 0.625 nan 8.310 nan 0.000 0.468 268 M N 5.093 124.775 119.600 0.136 0.000 2.560 268 M HA 0.397 4.894 4.480 0.029 0.000 0.297 268 M C -0.339 176.015 176.300 0.091 0.000 1.201 268 M CA 0.157 55.536 55.300 0.132 0.000 0.973 268 M CB 0.129 32.847 32.600 0.198 0.000 1.401 268 M HN 0.482 nan 8.290 nan 0.000 0.497 269 L N 0.028 121.282 121.223 0.052 0.000 2.452 269 L HA 0.206 4.563 4.340 0.029 0.000 0.267 269 L C 1.333 178.210 176.870 0.012 0.000 1.188 269 L CA 0.064 54.914 54.840 0.015 0.000 0.821 269 L CB 0.644 42.699 42.059 -0.007 0.000 1.102 269 L HN 0.389 nan 8.230 nan 0.000 0.470 270 T N -2.497 112.056 114.554 -0.002 0.000 3.044 270 T HA 0.273 4.641 4.350 0.029 0.000 0.260 270 T C 0.380 175.071 174.700 -0.014 0.000 1.019 270 T CA -0.229 61.871 62.100 -0.001 0.000 0.921 270 T CB 0.306 69.177 68.868 0.004 0.000 1.053 270 T HN 0.495 nan 8.240 nan 0.000 0.533 271 K N 0.763 121.145 120.400 -0.030 0.000 2.509 271 K HA 0.457 4.794 4.320 0.029 0.000 0.266 271 K C -1.116 175.442 176.600 -0.070 0.000 0.987 271 K CA -0.859 55.405 56.287 -0.038 0.000 0.868 271 K CB 2.313 34.794 32.500 -0.033 0.000 1.421 271 K HN 0.144 nan 8.250 nan 0.000 0.444 272 E N 1.251 121.405 120.200 -0.077 0.000 2.383 272 E HA 0.145 4.512 4.350 0.029 0.000 0.264 272 E C -0.822 175.635 176.600 -0.238 0.000 1.050 272 E CA -0.146 56.148 56.400 -0.176 0.000 0.896 272 E CB 0.851 30.484 29.700 -0.111 0.000 0.982 272 E HN 0.210 nan 8.360 nan 0.000 0.424 273 L N 4.174 125.141 121.223 -0.426 0.000 2.319 273 L HA 0.371 4.728 4.340 0.029 0.000 0.281 273 L C -1.621 174.813 176.870 -0.728 0.000 1.005 273 L CA -0.698 53.873 54.840 -0.448 0.000 0.828 273 L CB 0.419 42.250 42.059 -0.381 0.000 1.227 273 L HN 0.570 nan 8.230 nan 0.000 0.415 274 Y N 3.942 124.016 120.300 -0.377 0.000 2.364 274 Y HA 0.305 4.872 4.550 0.029 0.000 0.340 274 Y C 0.147 175.818 175.900 -0.380 0.000 0.975 274 Y CA -0.506 57.364 58.100 -0.382 0.000 1.089 274 Y CB 1.469 39.567 38.460 -0.603 0.000 1.192 274 Y HN 0.454 nan 8.280 nan 0.000 0.454 275 F N 1.407 121.451 119.950 0.157 0.000 2.804 275 F HA 0.077 4.624 4.527 0.032 0.000 0.303 275 F C 0.195 176.145 175.800 0.250 0.000 1.154 275 F CA -0.637 57.442 58.000 0.132 0.000 1.401 275 F CB -0.755 38.295 39.000 0.083 0.000 1.106 275 F HN 0.445 nan 8.300 nan 0.000 0.568 276 Y N -3.177 117.287 120.300 0.272 0.000 2.730 276 Y HA 0.724 5.291 4.550 0.028 0.000 0.325 276 Y C -0.674 175.375 175.900 0.249 0.000 1.132 276 Y CA -1.781 56.449 58.100 0.217 0.000 1.206 276 Y CB 0.588 39.148 38.460 0.166 0.000 1.390 276 Y HN -0.179 nan 8.280 nan 0.000 0.555 277 H N -0.301 118.886 119.070 0.195 0.000 2.538 277 H HA 0.545 5.118 4.556 0.028 0.000 0.353 277 H C -1.236 174.263 175.328 0.286 0.000 1.109 277 H CA -0.048 56.061 56.048 0.101 0.000 1.192 277 H CB 0.699 30.528 29.762 0.111 0.000 1.555 277 H HN 0.859 nan 8.280 nan 0.000 0.518 278 H N 0.000 118.857 119.070 -0.355 0.000 2.539 278 H HA 0.000 4.573 4.556 0.028 0.000 0.296 278 H CA 0.000 55.935 56.048 -0.188 0.000 1.023 278 H CB 0.000 29.762 29.762 0.000 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496