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 1kb6_1_B DATA FIRST_RESID 221 DATA SEQUENCE PRICGVCGDR ATGFHFNAMT CEGCKGFFRR SMKRKALFTC PFNGDCRITK DATA SEQUENCE DNRRHCQACR LKRCVDIGMM KEFILTDEEV QRKREMILKR KEEEALKDSL DATA SEQUENCE R 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 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P C 0.000 177.262 177.300 -0.063 0.000 1.155 221 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 221 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 222 R N -0.838 119.595 120.500 -0.113 0.000 3.917 222 R HA -0.098 4.242 4.340 0.000 0.000 0.464 222 R C -0.573 175.684 176.300 -0.072 0.000 0.241 222 R CA 0.901 56.938 56.100 -0.106 0.000 1.459 222 R CB -1.560 28.694 30.300 -0.076 0.000 1.084 222 R HN 0.067 nan 8.270 nan 0.000 0.525 223 I N -1.871 118.666 120.570 -0.055 0.000 8.311 223 I HA -0.255 3.915 4.170 0.000 0.000 0.126 223 I C 0.540 176.640 176.117 -0.028 0.000 1.853 223 I CA 0.886 62.165 61.300 -0.035 0.000 2.041 223 I CB -0.954 37.031 38.000 -0.026 0.000 3.804 223 I HN 0.757 nan 8.210 nan 0.000 0.170 224 C N 5.805 125.095 119.300 -0.016 0.000 2.597 224 C HA 0.380 4.840 4.460 0.000 0.000 0.412 224 C C 1.919 176.911 174.990 0.004 0.000 1.348 224 C CA 0.760 59.779 59.018 0.002 0.000 1.769 224 C CB -0.242 27.503 27.740 0.008 0.000 2.641 224 C HN 1.089 nan 8.230 nan 0.000 0.612 225 G N 3.597 112.408 108.800 0.018 0.000 2.838 225 G HA2 0.125 4.085 3.960 0.000 0.000 0.210 225 G HA3 0.125 4.085 3.960 0.000 0.000 0.210 225 G C 1.096 176.005 174.900 0.014 0.000 1.153 225 G CA 0.796 45.907 45.100 0.018 0.000 0.778 225 G HN 0.693 nan 8.290 nan 0.000 0.539 226 V N 0.526 120.451 119.914 0.017 0.000 2.581 226 V HA -0.055 4.065 4.120 0.000 0.000 0.240 226 V C 2.778 178.863 176.094 -0.016 0.000 1.054 226 V CA 1.701 64.007 62.300 0.010 0.000 1.076 226 V CB 0.245 32.087 31.823 0.031 0.000 0.748 226 V HN 0.633 nan 8.190 nan 0.000 0.474 227 C N -0.625 118.663 119.300 -0.020 0.000 2.912 227 C HA 0.624 5.084 4.460 0.000 0.000 0.274 227 C C 2.023 176.992 174.990 -0.035 0.000 1.248 227 C CA 0.175 59.168 59.018 -0.042 0.000 1.694 227 C CB 0.001 27.709 27.740 -0.055 0.000 2.024 227 C HN 0.863 nan 8.230 nan 0.000 0.605 228 G N 1.042 109.829 108.800 -0.022 0.000 2.241 228 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 228 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 228 G C -0.013 174.874 174.900 -0.022 0.000 0.998 228 G CA 0.611 45.697 45.100 -0.022 0.000 0.621 228 G HN 0.663 nan 8.290 nan 0.000 0.519 229 D N 0.787 121.173 120.400 -0.023 0.000 2.273 229 D HA 0.543 5.183 4.640 0.000 0.000 0.247 229 D C 1.233 177.522 176.300 -0.019 0.000 1.313 229 D CA 0.879 54.866 54.000 -0.022 0.000 0.974 229 D CB 0.086 40.872 40.800 -0.022 0.000 1.157 229 D HN 0.947 nan 8.370 nan 0.000 0.533 230 R N -0.470 120.019 120.500 -0.018 0.000 2.308 230 R HA 0.678 5.018 4.340 0.000 0.000 0.305 230 R C 0.158 176.449 176.300 -0.016 0.000 1.053 230 R CA -0.062 56.026 56.100 -0.021 0.000 0.957 230 R CB -0.018 30.270 30.300 -0.020 0.000 1.022 230 R HN 0.598 nan 8.270 nan 0.000 0.461 231 A N 1.182 123.987 122.820 -0.025 0.000 2.279 231 A HA 0.545 4.865 4.320 0.000 0.000 0.303 231 A C 1.383 178.957 177.584 -0.017 0.000 1.108 231 A CA 0.225 52.254 52.037 -0.013 0.000 0.830 231 A CB 0.789 19.760 19.000 -0.049 0.000 1.106 231 A HN 1.213 nan 8.150 nan 0.000 0.493 232 T N -1.710 112.872 114.554 0.048 0.000 3.037 232 T HA 0.514 4.864 4.350 0.000 0.000 0.251 232 T C 0.860 175.535 174.700 -0.041 0.000 1.079 232 T CA 0.880 63.008 62.100 0.047 0.000 1.067 232 T CB -0.079 68.865 68.868 0.127 0.000 0.948 232 T HN 2.178 nan 8.240 nan 0.000 0.496 233 G N 0.518 109.223 108.800 -0.158 0.000 2.351 233 G HA2 0.376 4.336 3.960 0.000 0.000 0.279 233 G HA3 0.376 4.336 3.960 0.000 0.000 0.279 233 G C -1.872 172.626 174.900 -0.670 0.000 1.297 233 G CA -1.170 43.671 45.100 -0.432 0.000 0.886 233 G HN 0.124 nan 8.290 nan 0.000 0.493 234 F N 1.951 121.642 119.950 -0.431 0.000 2.427 234 F HA 0.574 5.101 4.527 0.000 0.000 0.352 234 F C 0.694 176.079 175.800 -0.691 0.000 1.100 234 F CA -0.005 57.764 58.000 -0.385 0.000 1.191 234 F CB 1.179 40.066 39.000 -0.187 0.000 1.128 234 F HN 0.197 nan 8.300 nan 0.000 0.533 235 H N 4.040 123.169 119.070 0.099 0.000 2.589 235 H HA 0.244 4.800 4.556 0.000 0.000 0.351 235 H C -0.126 175.197 175.328 -0.008 0.000 1.074 235 H CA -1.252 54.712 56.048 -0.141 0.000 1.203 235 H CB 1.066 30.728 29.762 -0.167 0.000 1.558 235 H HN 0.576 nan 8.280 nan 0.000 0.522 236 F N 1.022 121.166 119.950 0.322 0.000 3.056 236 F HA -0.355 4.172 4.527 -0.000 0.000 0.266 236 F C 1.123 177.068 175.800 0.242 0.000 0.957 236 F CA 1.142 59.363 58.000 0.368 0.000 0.894 236 F CB -1.986 37.143 39.000 0.215 0.000 0.832 236 F HN 0.723 nan 8.300 nan 0.000 0.745 237 N N -2.015 116.911 118.700 0.376 0.000 3.003 237 N HA -0.069 4.671 4.740 0.000 0.000 0.237 237 N C -0.348 175.232 175.510 0.117 0.000 0.969 237 N CA 0.936 54.117 53.050 0.218 0.000 0.941 237 N CB -1.108 37.525 38.487 0.244 0.000 1.098 237 N HN 0.988 nan 8.380 nan 0.000 0.563 238 A N -0.027 122.924 122.820 0.219 0.000 2.486 238 A HA 0.710 5.030 4.320 0.000 0.000 0.300 238 A C -0.121 177.659 177.584 0.326 0.000 1.048 238 A CA -0.520 51.676 52.037 0.265 0.000 0.696 238 A CB 1.036 20.096 19.000 0.100 0.000 1.278 238 A HN 0.247 nan 8.150 nan 0.000 0.405 239 M N 3.025 122.808 119.600 0.304 0.000 2.427 239 M HA 0.382 4.862 4.480 0.000 0.000 0.345 239 M C 0.366 176.679 176.300 0.021 0.000 1.653 239 M CA 0.988 56.249 55.300 -0.065 0.000 1.138 239 M CB -0.704 31.781 32.600 -0.192 0.000 1.995 239 M HN 0.989 nan 8.290 nan 0.000 0.459 240 T N 2.165 116.771 114.554 0.086 0.000 2.812 240 T HA 0.712 5.062 4.350 0.000 0.000 0.294 240 T C -0.068 174.720 174.700 0.146 0.000 1.159 240 T CA -0.758 61.422 62.100 0.135 0.000 1.008 240 T CB 0.543 69.522 68.868 0.184 0.000 1.289 240 T HN 0.948 nan 8.240 nan 0.000 0.514 241 C N 0.485 119.829 119.300 0.074 0.000 2.520 241 C HA 0.623 5.084 4.460 0.000 0.000 0.376 241 C C 2.003 176.988 174.990 -0.008 0.000 1.268 241 C CA -0.193 58.845 59.018 0.032 0.000 2.414 241 C CB 0.253 27.999 27.740 0.009 0.000 2.521 241 C HN 1.076 nan 8.230 nan 0.000 0.618 242 E N 1.386 121.564 120.200 -0.036 0.000 2.118 242 E HA -0.004 4.346 4.350 0.000 0.000 0.195 242 E C 2.252 178.816 176.600 -0.060 0.000 0.992 242 E CA 2.212 58.549 56.400 -0.105 0.000 0.804 242 E CB -0.656 29.009 29.700 -0.058 0.000 0.741 242 E HN 1.008 nan 8.360 nan 0.000 0.458 243 G N -0.766 108.031 108.800 -0.006 0.000 2.432 243 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 243 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 243 G C 1.725 176.691 174.900 0.109 0.000 1.135 243 G CA 0.962 46.084 45.100 0.037 0.000 0.767 243 G HN 0.398 nan 8.290 nan 0.000 0.550 244 C N -0.121 119.244 119.300 0.108 0.000 2.467 244 C HA 0.175 4.635 4.460 0.000 0.000 0.279 244 C C 2.667 177.843 174.990 0.310 0.000 1.347 244 C CA 0.701 59.849 59.018 0.217 0.000 1.748 244 C CB -0.309 27.520 27.740 0.147 0.000 1.977 244 C HN 0.570 nan 8.230 nan 0.000 0.501 245 K N 1.429 121.932 120.400 0.171 0.000 1.991 245 K HA -0.144 4.176 4.320 0.000 0.000 0.212 245 K C 2.113 178.906 176.600 0.323 0.000 1.049 245 K CA 2.170 58.579 56.287 0.203 0.000 0.932 245 K CB -0.740 31.573 32.500 -0.312 0.000 0.717 245 K HN 0.459 nan 8.250 nan 0.000 0.441 246 G N 0.886 109.791 108.800 0.175 0.000 2.459 246 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 246 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 246 G C 1.393 176.395 174.900 0.170 0.000 1.183 246 G CA 0.909 46.106 45.100 0.162 0.000 0.776 246 G HN 0.450 nan 8.290 nan 0.000 0.552 247 F N 0.868 120.881 119.950 0.105 0.000 2.065 247 F HA -0.082 4.445 4.527 0.000 0.000 0.298 247 F C 2.196 178.059 175.800 0.106 0.000 1.112 247 F CA 1.804 59.855 58.000 0.084 0.000 1.212 247 F CB -0.530 38.508 39.000 0.064 0.000 0.975 247 F HN 0.138 nan 8.300 nan 0.000 0.476 248 F N 1.223 121.150 119.950 -0.039 0.000 2.134 248 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 248 F C 2.736 178.396 175.800 -0.233 0.000 1.097 248 F CA 2.139 60.068 58.000 -0.118 0.000 1.264 248 F CB -0.639 38.431 39.000 0.116 0.000 1.001 248 F HN -0.068 nan 8.300 nan 0.000 0.479 249 R N 0.389 120.786 120.500 -0.171 0.000 2.075 249 R HA -0.123 4.217 4.340 0.000 0.000 0.232 249 R C 2.469 178.570 176.300 -0.331 0.000 1.126 249 R CA 1.398 57.297 56.100 -0.336 0.000 0.963 249 R CB -0.239 30.073 30.300 0.020 0.000 0.858 249 R HN 0.268 nan 8.270 nan 0.000 0.435 250 R N -0.001 120.355 120.500 -0.240 0.000 2.080 250 R HA -0.088 4.252 4.340 0.000 0.000 0.236 250 R C 2.482 178.607 176.300 -0.291 0.000 1.137 250 R CA 1.922 57.894 56.100 -0.213 0.000 0.943 250 R CB -0.397 29.817 30.300 -0.143 0.000 0.846 250 R HN 0.196 nan 8.270 nan 0.000 0.431 251 S N 0.976 116.408 115.700 -0.446 0.000 2.377 251 S HA -0.209 4.261 4.470 0.000 0.000 0.224 251 S C 1.986 176.382 174.600 -0.339 0.000 1.042 251 S CA 1.628 59.607 58.200 -0.369 0.000 1.086 251 S CB -0.210 62.672 63.200 -0.530 0.000 0.995 251 S HN 0.216 nan 8.310 nan 0.000 0.428 252 M N 1.241 120.534 119.600 -0.512 0.000 2.149 252 M HA -0.026 4.454 4.480 0.000 0.000 0.261 252 M C 1.920 178.037 176.300 -0.304 0.000 1.064 252 M CA 1.313 56.345 55.300 -0.448 0.000 1.102 252 M CB -1.195 31.002 32.600 -0.673 0.000 1.369 252 M HN 0.250 nan 8.290 nan 0.000 0.408 253 K N -0.385 119.844 120.400 -0.286 0.000 2.442 253 K HA -0.097 4.223 4.320 0.000 0.000 0.198 253 K C 1.709 178.222 176.600 -0.146 0.000 1.042 253 K CA 0.615 56.790 56.287 -0.186 0.000 0.958 253 K CB 0.251 32.659 32.500 -0.153 0.000 0.766 253 K HN 0.161 nan 8.250 nan 0.000 0.474 254 R N -0.142 120.262 120.500 -0.160 0.000 2.254 254 R HA 0.112 4.452 4.340 0.000 0.000 0.193 254 R C 0.606 176.820 176.300 -0.143 0.000 0.929 254 R CA 0.133 56.154 56.100 -0.132 0.000 1.038 254 R CB 0.351 30.577 30.300 -0.124 0.000 1.009 254 R HN -0.023 nan 8.270 nan 0.000 0.512 255 K N -1.407 118.893 120.400 -0.167 0.000 3.573 255 K HA -0.129 4.191 4.320 0.000 0.000 0.280 255 K C -0.004 176.473 176.600 -0.205 0.000 1.257 255 K CA 0.984 57.176 56.287 -0.159 0.000 0.990 255 K CB -2.205 30.221 32.500 -0.123 0.000 1.297 255 K HN 0.327 nan 8.250 nan 0.000 0.488 256 A N 1.534 124.200 122.820 -0.257 0.000 2.517 256 A HA 0.031 4.351 4.320 0.000 0.000 0.286 256 A C 0.380 177.613 177.584 -0.585 0.000 0.908 256 A CA 0.871 52.636 52.037 -0.454 0.000 1.089 256 A CB -0.481 18.226 19.000 -0.488 0.000 0.754 256 A HN 0.249 nan 8.150 nan 0.000 0.410 257 L N 3.378 124.267 121.223 -0.557 0.000 2.282 257 L HA 0.661 5.001 4.340 0.000 0.000 0.288 257 L C -0.178 176.356 176.870 -0.561 0.000 1.033 257 L CA -0.177 54.430 54.840 -0.389 0.000 0.807 257 L CB 0.993 42.933 42.059 -0.199 0.000 1.209 257 L HN 0.629 nan 8.230 nan 0.000 0.423 258 F N 0.105 120.078 119.950 0.038 0.000 2.557 258 F HA 0.786 5.313 4.527 0.000 0.000 0.336 258 F C 0.436 176.267 175.800 0.051 0.000 1.058 258 F CA -0.710 57.325 58.000 0.058 0.000 0.988 258 F CB 2.255 41.315 39.000 0.099 0.000 1.275 258 F HN 0.396 nan 8.300 nan 0.000 0.488 259 T N -1.842 112.880 114.554 0.280 0.000 2.991 259 T HA 0.354 4.704 4.350 0.000 0.000 0.303 259 T C -1.154 173.642 174.700 0.160 0.000 1.015 259 T CA -0.877 61.320 62.100 0.162 0.000 1.007 259 T CB 0.676 69.598 68.868 0.091 0.000 1.034 259 T HN 0.877 nan 8.240 nan 0.000 0.446 260 C N 5.576 124.959 119.300 0.138 0.000 2.576 260 C HA 0.512 4.972 4.460 0.000 0.000 0.401 260 C C -0.967 174.075 174.990 0.087 0.000 1.314 260 C CA -1.290 57.819 59.018 0.152 0.000 1.855 260 C CB -0.252 27.588 27.740 0.166 0.000 2.537 260 C HN 0.847 nan 8.230 nan 0.000 0.578 261 P HA 0.113 nan 4.420 nan 0.000 0.242 261 P C -0.086 176.793 177.300 -0.702 0.000 1.197 261 P CA 1.021 63.921 63.100 -0.334 0.000 0.765 261 P CB 0.010 31.435 31.700 -0.459 0.000 0.936 262 F N -0.837 119.120 119.950 0.012 0.000 2.126 262 F HA 0.280 4.807 4.527 0.000 0.000 0.200 262 F C 1.167 176.973 175.800 0.010 0.000 1.294 262 F CA -0.333 57.670 58.000 0.006 0.000 1.267 262 F CB -0.618 38.382 39.000 0.000 0.000 1.855 262 F HN -0.342 nan 8.300 nan 0.000 0.193 263 N N -0.946 117.907 118.700 0.254 0.000 2.200 263 N HA 0.358 5.098 4.740 0.000 0.000 0.224 263 N C 0.627 176.196 175.510 0.099 0.000 1.179 263 N CA 0.452 53.580 53.050 0.130 0.000 0.877 263 N CB 1.408 39.956 38.487 0.101 0.000 1.072 263 N HN 0.709 nan 8.380 nan 0.000 0.519 264 G N 1.926 110.795 108.800 0.115 0.000 2.143 264 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 264 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 264 G C -0.077 174.859 174.900 0.061 0.000 0.991 264 G CA 0.707 45.858 45.100 0.086 0.000 0.689 264 G HN 0.579 nan 8.290 nan 0.000 0.522 265 D N -1.120 119.311 120.400 0.052 0.000 2.620 265 D HA 0.223 4.863 4.640 0.000 0.000 0.260 265 D C 0.707 177.003 176.300 -0.006 0.000 1.367 265 D CA -0.253 53.761 54.000 0.023 0.000 0.805 265 D CB -1.068 39.746 40.800 0.023 0.000 1.096 265 D HN 0.255 nan 8.370 nan 0.000 0.488 266 C N 1.705 120.992 119.300 -0.022 0.000 2.517 266 C HA 0.457 4.917 4.460 0.000 0.000 0.403 266 C C 1.331 176.278 174.990 -0.072 0.000 1.467 266 C CA -0.188 58.778 59.018 -0.086 0.000 1.542 266 C CB -1.708 25.962 27.740 -0.117 0.000 2.482 266 C HN 0.524 nan 8.230 nan 0.000 0.610 267 R N 4.581 125.033 120.500 -0.081 0.000 2.296 267 R HA 0.521 4.861 4.340 0.000 0.000 0.323 267 R C -0.352 175.904 176.300 -0.073 0.000 1.067 267 R CA 0.053 56.116 56.100 -0.061 0.000 0.946 267 R CB -0.238 30.029 30.300 -0.055 0.000 0.991 267 R HN 0.808 nan 8.270 nan 0.000 0.448 268 I N 2.158 122.690 120.570 -0.064 0.000 2.440 268 I HA 0.520 4.691 4.170 0.000 0.000 0.294 268 I C 0.935 177.013 176.117 -0.066 0.000 0.995 268 I CA -0.294 60.960 61.300 -0.076 0.000 1.306 268 I CB 2.061 40.012 38.000 -0.082 0.000 1.407 268 I HN 0.861 nan 8.210 nan 0.000 0.501 269 T N 1.660 116.169 114.554 -0.075 0.000 2.843 269 T HA 0.230 4.580 4.350 0.000 0.000 0.302 269 T C 0.441 175.096 174.700 -0.074 0.000 1.232 269 T CA -0.942 61.120 62.100 -0.063 0.000 1.009 269 T CB 1.806 70.642 68.868 -0.053 0.000 1.254 269 T HN 0.586 nan 8.240 nan 0.000 0.504 270 K N 0.454 120.818 120.400 -0.060 0.000 2.589 270 K HA -0.151 4.169 4.320 0.000 0.000 0.195 270 K C -0.069 176.487 176.600 -0.074 0.000 1.042 270 K CA 1.917 58.167 56.287 -0.061 0.000 0.940 270 K CB -0.546 31.928 32.500 -0.044 0.000 0.776 270 K HN 0.732 nan 8.250 nan 0.000 0.487 271 D N -0.746 119.608 120.400 -0.076 0.000 3.094 271 D HA -0.075 4.565 4.640 0.000 0.000 0.267 271 D C 1.252 177.475 176.300 -0.128 0.000 1.542 271 D CA 0.577 54.529 54.000 -0.081 0.000 1.157 271 D CB -0.525 40.249 40.800 -0.042 0.000 1.098 271 D HN 0.199 nan 8.370 nan 0.000 0.340 272 N N 1.628 120.284 118.700 -0.074 0.000 2.503 272 N HA -0.239 4.502 4.740 0.000 0.000 0.189 272 N C 1.341 176.747 175.510 -0.174 0.000 1.048 272 N CA 0.759 53.791 53.050 -0.030 0.000 0.905 272 N CB -0.247 38.244 38.487 0.007 0.000 0.951 272 N HN 0.066 nan 8.380 nan 0.000 0.446 273 R N 1.343 121.726 120.500 -0.196 0.000 2.234 273 R HA -0.325 4.015 4.340 0.000 0.000 0.241 273 R C 1.941 178.055 176.300 -0.310 0.000 1.115 273 R CA 2.901 58.859 56.100 -0.236 0.000 0.913 273 R CB -0.360 29.817 30.300 -0.204 0.000 0.911 273 R HN 0.619 nan 8.270 nan 0.000 0.430 274 R N -0.883 119.406 120.500 -0.352 0.000 2.357 274 R HA -0.073 4.267 4.340 0.000 0.000 0.202 274 R C 1.627 177.786 176.300 -0.235 0.000 1.047 274 R CA 1.527 57.440 56.100 -0.312 0.000 1.034 274 R CB -0.369 29.783 30.300 -0.246 0.000 0.875 274 R HN 0.473 nan 8.270 nan 0.000 0.473 275 H N -0.166 118.842 119.070 -0.103 0.000 2.372 275 H HA 0.074 4.630 4.556 0.000 0.000 0.301 275 H C 0.181 175.494 175.328 -0.025 0.000 1.065 275 H CA 0.155 56.178 56.048 -0.042 0.000 1.364 275 H CB -0.092 29.654 29.762 -0.028 0.000 1.406 275 H HN 0.232 nan 8.280 nan 0.000 0.521 276 C N 3.005 122.318 119.300 0.022 0.000 2.317 276 C HA 0.229 4.689 4.460 0.000 0.000 0.306 276 C C 1.568 176.458 174.990 -0.167 0.000 1.087 276 C CA -0.583 58.437 59.018 0.003 0.000 1.529 276 C CB -0.706 27.062 27.740 0.047 0.000 1.880 276 C HN 0.474 nan 8.230 nan 0.000 0.417 277 Q N 2.809 122.448 119.800 -0.267 0.000 2.226 277 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 277 Q C 2.219 177.963 176.000 -0.428 0.000 0.975 277 Q CA 1.632 57.091 55.803 -0.573 0.000 0.866 277 Q CB 0.111 28.156 28.738 -1.155 0.000 0.915 277 Q HN 0.923 nan 8.270 nan 0.000 0.440 278 A N 0.775 123.523 122.820 -0.119 0.000 1.835 278 A HA -0.190 4.130 4.320 0.000 0.000 0.215 278 A C 2.359 180.007 177.584 0.106 0.000 1.199 278 A CA 1.345 53.474 52.037 0.154 0.000 0.615 278 A CB -1.109 18.017 19.000 0.210 0.000 0.838 278 A HN 0.484 nan 8.150 nan 0.000 0.444 279 C N -1.132 118.199 119.300 0.053 0.000 2.429 279 C HA -0.063 4.397 4.460 0.000 0.000 0.277 279 C C 2.852 177.846 174.990 0.006 0.000 1.262 279 C CA 1.179 60.218 59.018 0.036 0.000 1.733 279 C CB -1.322 26.426 27.740 0.013 0.000 2.010 279 C HN 0.683 nan 8.230 nan 0.000 0.483 280 R N 0.406 120.856 120.500 -0.083 0.000 2.083 280 R HA -0.174 4.166 4.340 0.000 0.000 0.237 280 R C 2.130 178.479 176.300 0.082 0.000 1.137 280 R CA 1.660 57.679 56.100 -0.136 0.000 0.951 280 R CB -0.560 29.440 30.300 -0.500 0.000 0.851 280 R HN 0.429 nan 8.270 nan 0.000 0.434 281 L N 1.763 123.133 121.223 0.245 0.000 2.017 281 L HA -0.177 4.163 4.340 0.000 0.000 0.208 281 L C 2.342 179.384 176.870 0.288 0.000 1.073 281 L CA 1.998 57.109 54.840 0.451 0.000 0.745 281 L CB -0.650 41.701 42.059 0.487 0.000 0.894 281 L HN 0.141 nan 8.230 nan 0.000 0.432 282 K N -0.746 119.774 120.400 0.199 0.000 2.097 282 K HA -0.264 4.056 4.320 0.000 0.000 0.206 282 K C 2.349 179.015 176.600 0.110 0.000 1.049 282 K CA 1.513 57.886 56.287 0.143 0.000 0.933 282 K CB -0.115 32.452 32.500 0.111 0.000 0.717 282 K HN 0.211 nan 8.250 nan 0.000 0.442 283 R N 0.676 121.231 120.500 0.091 0.000 2.092 283 R HA -0.075 4.265 4.340 0.000 0.000 0.231 283 R C 2.071 178.413 176.300 0.071 0.000 1.119 283 R CA 1.849 57.985 56.100 0.060 0.000 0.970 283 R CB -1.050 29.267 30.300 0.029 0.000 0.864 283 R HN 0.292 nan 8.270 nan 0.000 0.440 284 C N -0.560 118.812 119.300 0.121 0.000 2.393 284 C HA -0.113 4.347 4.460 0.000 0.000 0.276 284 C C 2.612 177.620 174.990 0.030 0.000 1.215 284 C CA 1.219 60.297 59.018 0.101 0.000 1.743 284 C CB -0.842 27.061 27.740 0.272 0.000 2.044 284 C HN 0.434 nan 8.230 nan 0.000 0.464 285 V N 1.284 121.257 119.914 0.098 0.000 2.407 285 V HA -0.190 3.930 4.120 0.000 0.000 0.248 285 V C 1.993 178.102 176.094 0.024 0.000 1.055 285 V CA 2.278 64.616 62.300 0.062 0.000 1.049 285 V CB -0.718 31.170 31.823 0.107 0.000 0.662 285 V HN 0.556 nan 8.190 nan 0.000 0.455 286 D N -0.191 120.229 120.400 0.033 0.000 2.183 286 D HA -0.093 4.547 4.640 0.000 0.000 0.203 286 D C 1.927 178.232 176.300 0.009 0.000 0.969 286 D CA 0.837 54.849 54.000 0.021 0.000 0.842 286 D CB -0.198 40.617 40.800 0.025 0.000 0.957 286 D HN 0.434 nan 8.370 nan 0.000 0.484 287 I N 0.302 120.876 120.570 0.008 0.000 2.756 287 I HA -0.014 4.156 4.170 0.000 0.000 0.262 287 I C 1.303 177.416 176.117 -0.006 0.000 1.225 287 I CA 1.105 62.409 61.300 0.007 0.000 1.472 287 I CB -0.143 37.864 38.000 0.012 0.000 1.094 287 I HN 0.201 nan 8.210 nan 0.000 0.454 288 G N -0.176 108.605 108.800 -0.033 0.000 2.141 288 G HA2 -0.203 3.757 3.960 0.000 0.000 0.164 288 G HA3 -0.203 3.757 3.960 0.000 0.000 0.164 288 G C 0.339 175.169 174.900 -0.117 0.000 1.009 288 G CA -0.014 45.052 45.100 -0.056 0.000 0.677 288 G HN 0.259 nan 8.290 nan 0.000 0.508 289 M N 0.031 119.508 119.600 -0.206 0.000 2.255 289 M HA 0.716 5.196 4.480 0.000 0.000 0.336 289 M C 0.521 176.618 176.300 -0.337 0.000 1.135 289 M CA 0.338 55.390 55.300 -0.415 0.000 1.145 289 M CB 1.159 33.151 32.600 -1.012 0.000 1.473 289 M HN 0.168 nan 8.290 nan 0.000 0.462 290 M N 1.640 121.057 119.600 -0.304 0.000 2.106 290 M HA 0.204 4.684 4.480 0.000 0.000 0.288 290 M C 0.803 177.122 176.300 0.032 0.000 0.941 290 M CA -0.482 54.697 55.300 -0.202 0.000 0.934 290 M CB 1.900 34.108 32.600 -0.654 0.000 1.551 290 M HN 0.644 nan 8.290 nan 0.000 0.437 291 K N 0.946 121.462 120.400 0.193 0.000 2.218 291 K HA -0.202 4.118 4.320 0.000 0.000 0.205 291 K C 0.534 177.128 176.600 -0.010 0.000 1.046 291 K CA 1.991 58.288 56.287 0.016 0.000 0.933 291 K CB 0.107 32.566 32.500 -0.068 0.000 0.728 291 K HN 0.563 nan 8.250 nan 0.000 0.454 292 E N 0.607 120.796 120.200 -0.018 0.000 2.204 292 E HA -0.064 4.286 4.350 0.000 0.000 0.194 292 E C 1.489 178.297 176.600 0.346 0.000 0.989 292 E CA 1.239 57.694 56.400 0.091 0.000 0.824 292 E CB -0.251 29.491 29.700 0.070 0.000 0.756 292 E HN 0.477 nan 8.360 nan 0.000 0.477 293 F N 0.230 120.274 119.950 0.158 0.000 2.558 293 F HA 0.122 4.649 4.527 0.000 0.000 0.298 293 F C 0.789 176.779 175.800 0.316 0.000 1.119 293 F CA -0.507 57.652 58.000 0.265 0.000 1.451 293 F CB 0.178 39.425 39.000 0.412 0.000 1.091 293 F HN -0.105 nan 8.300 nan 0.000 0.563 294 I N 2.450 123.175 120.570 0.258 0.000 2.598 294 I HA -0.052 4.119 4.170 0.000 0.000 0.284 294 I C 0.201 176.405 176.117 0.145 0.000 1.140 294 I CA -0.109 61.243 61.300 0.087 0.000 1.420 294 I CB 0.556 38.410 38.000 -0.244 0.000 1.387 294 I HN -0.049 nan 8.210 nan 0.000 0.553 295 L N 6.055 127.385 121.223 0.179 0.000 2.456 295 L HA 0.123 4.463 4.340 0.000 0.000 0.272 295 L C 0.958 177.864 176.870 0.060 0.000 1.189 295 L CA -0.228 54.682 54.840 0.116 0.000 0.846 295 L CB 0.593 42.719 42.059 0.111 0.000 1.111 295 L HN 0.671 nan 8.230 nan 0.000 0.475 296 T N -2.393 112.188 114.554 0.045 0.000 2.882 296 T HA 0.057 4.407 4.350 0.000 0.000 0.287 296 T C 0.836 175.547 174.700 0.018 0.000 1.014 296 T CA -0.849 61.263 62.100 0.020 0.000 1.049 296 T CB 1.168 70.047 68.868 0.018 0.000 1.001 296 T HN 0.519 nan 8.240 nan 0.000 0.525 297 D N 0.051 120.455 120.400 0.006 0.000 2.221 297 D HA -0.138 4.503 4.640 0.000 0.000 0.204 297 D C 1.737 178.043 176.300 0.010 0.000 0.982 297 D CA 1.066 55.070 54.000 0.006 0.000 0.857 297 D CB 0.125 40.923 40.800 -0.002 0.000 0.934 297 D HN 0.836 nan 8.370 nan 0.000 0.475 298 E N 1.181 121.387 120.200 0.010 0.000 2.046 298 E HA -0.157 4.193 4.350 0.000 0.000 0.190 298 E C 1.648 178.257 176.600 0.016 0.000 0.982 298 E CA 0.696 57.102 56.400 0.011 0.000 0.800 298 E CB 0.160 29.865 29.700 0.010 0.000 0.756 298 E HN 0.306 nan 8.360 nan 0.000 0.449 299 E N 0.333 120.546 120.200 0.021 0.000 2.058 299 E HA -0.176 4.174 4.350 0.000 0.000 0.194 299 E C 2.285 178.901 176.600 0.027 0.000 0.997 299 E CA 1.559 57.975 56.400 0.026 0.000 0.801 299 E CB -0.041 29.681 29.700 0.037 0.000 0.746 299 E HN 0.137 nan 8.360 nan 0.000 0.450 300 V N 1.194 121.126 119.914 0.029 0.000 2.332 300 V HA -0.304 3.816 4.120 0.000 0.000 0.248 300 V C 2.408 178.515 176.094 0.022 0.000 1.055 300 V CA 2.023 64.341 62.300 0.029 0.000 1.038 300 V CB -0.559 31.282 31.823 0.030 0.000 0.651 300 V HN 0.192 nan 8.190 nan 0.000 0.450 301 Q N 0.721 120.531 119.800 0.017 0.000 1.993 301 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 301 Q C 2.447 178.454 176.000 0.013 0.000 0.984 301 Q CA 2.844 58.655 55.803 0.013 0.000 0.837 301 Q CB -0.671 28.073 28.738 0.010 0.000 0.902 301 Q HN 0.582 nan 8.270 nan 0.000 0.423 302 R N 0.271 120.779 120.500 0.013 0.000 2.185 302 R HA -0.199 4.141 4.340 0.000 0.000 0.247 302 R C 2.198 178.505 176.300 0.012 0.000 1.159 302 R CA 2.477 58.584 56.100 0.012 0.000 0.988 302 R CB -1.867 28.441 30.300 0.012 0.000 0.871 302 R HN 0.540 nan 8.270 nan 0.000 0.458 303 K N -0.556 119.853 120.400 0.015 0.000 2.005 303 K HA 0.099 4.419 4.320 0.000 0.000 0.206 303 K C 2.784 179.392 176.600 0.013 0.000 1.044 303 K CA 1.946 58.242 56.287 0.015 0.000 0.942 303 K CB -1.379 31.133 32.500 0.020 0.000 0.727 303 K HN 0.742 nan 8.250 nan 0.000 0.439 304 R N 0.756 121.264 120.500 0.014 0.000 2.139 304 R HA -0.085 4.255 4.340 0.000 0.000 0.243 304 R C 2.563 178.868 176.300 0.010 0.000 1.145 304 R CA 2.553 58.660 56.100 0.012 0.000 0.976 304 R CB -1.792 28.515 30.300 0.012 0.000 0.866 304 R HN 0.857 nan 8.270 nan 0.000 0.449 305 E N -1.184 119.022 120.200 0.009 0.000 2.033 305 E HA 0.188 4.538 4.350 0.000 0.000 0.189 305 E C 2.641 179.245 176.600 0.007 0.000 0.979 305 E CA 2.123 58.527 56.400 0.007 0.000 0.802 305 E CB -0.984 28.721 29.700 0.007 0.000 0.763 305 E HN 0.894 nan 8.360 nan 0.000 0.449 306 M N 0.500 120.105 119.600 0.007 0.000 2.346 306 M HA 0.171 4.651 4.480 0.000 0.000 0.263 306 M C 2.584 178.887 176.300 0.006 0.000 1.064 306 M CA 1.841 57.144 55.300 0.006 0.000 1.083 306 M CB -1.163 31.441 32.600 0.007 0.000 1.399 306 M HN 0.467 nan 8.290 nan 0.000 0.435 307 I N -0.423 120.151 120.570 0.007 0.000 2.233 307 I HA -0.231 3.939 4.170 0.000 0.000 0.243 307 I C 2.376 178.496 176.117 0.006 0.000 1.093 307 I CA 1.317 62.621 61.300 0.007 0.000 1.380 307 I CB -0.345 37.660 38.000 0.008 0.000 1.067 307 I HN 0.481 nan 8.210 nan 0.000 0.413 308 L N 0.872 122.098 121.223 0.006 0.000 2.109 308 L HA -0.194 4.147 4.340 0.000 0.000 0.207 308 L C 3.126 179.999 176.870 0.004 0.000 1.086 308 L CA 1.512 56.355 54.840 0.005 0.000 0.760 308 L CB -0.990 41.072 42.059 0.005 0.000 0.910 308 L HN 0.206 nan 8.230 nan 0.000 0.437 309 K N 0.748 121.150 120.400 0.004 0.000 2.057 309 K HA -0.130 4.190 4.320 0.000 0.000 0.206 309 K C 2.478 179.080 176.600 0.003 0.000 1.050 309 K CA 1.711 58.000 56.287 0.003 0.000 0.935 309 K CB -1.426 31.076 32.500 0.003 0.000 0.715 309 K HN 0.411 nan 8.250 nan 0.000 0.439 310 R N 1.439 121.941 120.500 0.003 0.000 2.148 310 R HA 0.002 4.342 4.340 0.000 0.000 0.227 310 R C 2.302 178.603 176.300 0.003 0.000 1.103 310 R CA 2.088 58.190 56.100 0.003 0.000 0.983 310 R CB -0.852 29.449 30.300 0.003 0.000 0.874 310 R HN 0.753 nan 8.270 nan 0.000 0.451 311 K N 0.387 120.788 120.400 0.003 0.000 2.148 311 K HA -0.130 4.190 4.320 0.000 0.000 0.204 311 K C 1.575 178.177 176.600 0.003 0.000 1.050 311 K CA 1.824 58.113 56.287 0.003 0.000 0.942 311 K CB 0.043 32.545 32.500 0.004 0.000 0.724 311 K HN 0.617 nan 8.250 nan 0.000 0.446 312 E N -0.254 119.947 120.200 0.003 0.000 2.447 312 E HA -0.040 4.310 4.350 0.000 0.000 0.195 312 E C 1.166 177.767 176.600 0.002 0.000 1.028 312 E CA 0.291 56.693 56.400 0.002 0.000 0.876 312 E CB 0.480 30.181 29.700 0.002 0.000 0.885 312 E HN 0.373 nan 8.360 nan 0.000 0.500 313 E N 0.495 120.697 120.200 0.002 0.000 2.400 313 E HA -0.092 4.258 4.350 0.000 0.000 0.195 313 E C 1.498 178.099 176.600 0.001 0.000 1.012 313 E CA 0.328 56.729 56.400 0.002 0.000 0.875 313 E CB 0.320 30.021 29.700 0.002 0.000 0.859 313 E HN 0.010 nan 8.360 nan 0.000 0.498 314 E N 0.832 121.033 120.200 0.002 0.000 2.250 314 E HA 0.029 4.380 4.350 0.000 0.000 0.192 314 E C 1.640 178.241 176.600 0.001 0.000 0.986 314 E CA 0.846 57.246 56.400 0.001 0.000 0.849 314 E CB 0.064 29.765 29.700 0.002 0.000 0.797 314 E HN 0.203 nan 8.360 nan 0.000 0.482 315 A N 0.677 123.498 122.820 0.002 0.000 1.841 315 A HA -0.089 4.231 4.320 0.000 0.000 0.214 315 A C 2.134 179.719 177.584 0.001 0.000 1.195 315 A CA 1.442 53.480 52.037 0.001 0.000 0.611 315 A CB -0.944 18.057 19.000 0.002 0.000 0.835 315 A HN 0.373 nan 8.150 nan 0.000 0.443 316 L N 0.098 121.322 121.223 0.001 0.000 2.131 316 L HA -0.071 4.269 4.340 0.000 0.000 0.210 316 L C 2.515 179.386 176.870 0.001 0.000 1.092 316 L CA 3.065 57.906 54.840 0.001 0.000 0.759 316 L CB -0.789 41.271 42.059 0.001 0.000 0.903 316 L HN 0.379 nan 8.230 nan 0.000 0.435 317 K N -0.086 120.315 120.400 0.001 0.000 2.211 317 K HA -0.026 4.294 4.320 0.000 0.000 0.203 317 K C 1.819 178.420 176.600 0.001 0.000 1.050 317 K CA 1.785 58.072 56.287 0.001 0.000 0.945 317 K CB -2.085 30.416 32.500 0.001 0.000 0.732 317 K HN 0.688 nan 8.250 nan 0.000 0.451 318 D N 0.921 121.321 120.400 0.001 0.000 2.077 318 D HA -0.174 4.467 4.640 0.000 0.000 0.196 318 D C 2.410 178.710 176.300 0.001 0.000 0.986 318 D CA 2.734 56.735 54.000 0.001 0.000 0.829 318 D CB -0.883 39.917 40.800 0.001 0.000 0.983 318 D HN 0.673 nan 8.370 nan 0.000 0.453 319 S N 0.654 116.354 115.700 0.001 0.000 2.381 319 S HA -0.173 4.297 4.470 0.000 0.000 0.230 319 S C 1.782 176.382 174.600 0.001 0.000 1.052 319 S CA 1.645 59.845 58.200 0.001 0.000 1.068 319 S CB -0.946 62.255 63.200 0.001 0.000 0.918 319 S HN 0.580 nan 8.310 nan 0.000 0.448 320 L N 1.976 123.199 121.223 0.001 0.000 2.801 320 L HA 0.280 4.620 4.340 0.000 0.000 0.250 320 L C 1.626 178.497 176.870 0.000 0.000 1.222 320 L CA -0.190 54.650 54.840 0.001 0.000 1.054 320 L CB -1.684 40.376 42.059 0.001 0.000 1.330 320 L HN 0.429 nan 8.230 nan 0.000 0.426 321 R N 0.000 120.500 120.500 0.000 0.000 2.786 321 R HA 0.000 4.340 4.340 0.000 0.000 0.208 321 R CA 0.000 56.100 56.100 0.000 0.000 0.921 321 R CB 0.000 30.300 30.300 0.000 0.000 0.687 321 R HN 0.000 nan 8.270 nan 0.000 0.535