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 1p3i_1_F DATA FIRST_RESID 224 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KHISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 224 D HA 0.000 nan 4.640 nan 0.000 0.175 224 D C 0.000 176.306 176.300 0.011 0.000 2.045 224 D CA 0.000 54.006 54.000 0.010 0.000 0.868 224 D CB 0.000 40.805 40.800 0.008 0.000 0.688 225 N N 0.611 119.318 118.700 0.011 0.000 2.519 225 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 225 N C 1.744 177.263 175.510 0.015 0.000 1.062 225 N CA 0.404 53.461 53.050 0.012 0.000 0.910 225 N CB 0.244 38.738 38.487 0.012 0.000 0.958 225 N HN 0.397 nan 8.380 nan 0.000 0.445 226 I N 1.549 122.130 120.570 0.018 0.000 2.700 226 I HA -0.175 3.995 4.170 -0.000 0.000 0.261 226 I C 1.587 177.717 176.117 0.022 0.000 1.219 226 I CA 1.137 62.451 61.300 0.023 0.000 1.463 226 I CB -0.027 37.989 38.000 0.026 0.000 1.092 226 I HN -0.023 nan 8.210 nan 0.000 0.452 227 Q N -0.140 119.670 119.800 0.016 0.000 2.444 227 Q HA 0.179 4.519 4.340 -0.000 0.000 0.206 227 Q C 2.021 178.025 176.000 0.006 0.000 0.948 227 Q CA 0.817 56.628 55.803 0.012 0.000 0.946 227 Q CB -0.161 28.582 28.738 0.007 0.000 1.027 227 Q HN 0.588 nan 8.270 nan 0.000 0.513 228 G N 0.446 109.251 108.800 0.008 0.000 2.572 228 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.216 228 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.216 228 G C 0.763 175.667 174.900 0.007 0.000 1.133 228 G CA -0.116 44.987 45.100 0.005 0.000 0.791 228 G HN 0.174 nan 8.290 nan 0.000 0.538 229 I N 3.648 124.227 120.570 0.014 0.000 2.278 229 I HA 0.130 4.300 4.170 -0.000 0.000 0.300 229 I C 1.149 177.276 176.117 0.017 0.000 1.174 229 I CA -0.606 60.706 61.300 0.020 0.000 1.347 229 I CB -1.123 36.895 38.000 0.030 0.000 1.473 229 I HN -0.008 nan 8.210 nan 0.000 0.595 230 T N 1.479 116.032 114.554 -0.002 0.000 2.813 230 T HA 0.123 4.473 4.350 -0.000 0.000 0.297 230 T C 1.295 175.960 174.700 -0.058 0.000 1.036 230 T CA -0.474 61.606 62.100 -0.034 0.000 1.044 230 T CB 1.715 70.557 68.868 -0.043 0.000 0.993 230 T HN 0.620 nan 8.240 nan 0.000 0.535 231 K N 1.021 121.314 120.400 -0.178 0.000 2.032 231 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 231 K C -0.846 175.630 176.600 -0.207 0.000 1.048 231 K CA 1.356 57.389 56.287 -0.423 0.000 0.927 231 K CB -1.229 30.869 32.500 -0.670 0.000 0.712 231 K HN 0.447 nan 8.250 nan 0.000 0.441 232 P HA -0.080 nan 4.420 nan 0.000 0.217 232 P C 0.901 178.197 177.300 -0.006 0.000 1.150 232 P CA 1.704 64.771 63.100 -0.054 0.000 0.832 232 P CB -0.026 31.644 31.700 -0.050 0.000 0.787 233 A N -0.418 122.400 122.820 -0.004 0.000 1.902 233 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 233 A C 2.192 179.800 177.584 0.041 0.000 1.181 233 A CA 1.454 53.499 52.037 0.014 0.000 0.623 233 A CB -1.651 17.356 19.000 0.010 0.000 0.818 233 A HN 0.104 nan 8.150 nan 0.000 0.443 234 I N -1.165 119.452 120.570 0.080 0.000 2.286 234 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 234 I C 2.732 178.930 176.117 0.136 0.000 1.115 234 I CA 1.414 62.791 61.300 0.128 0.000 1.392 234 I CB -0.350 37.805 38.000 0.258 0.000 1.065 234 I HN 0.352 nan 8.210 nan 0.000 0.418 235 R N 1.120 121.721 120.500 0.168 0.000 2.073 235 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 235 R C 2.510 178.844 176.300 0.057 0.000 1.134 235 R CA 1.414 57.596 56.100 0.138 0.000 0.952 235 R CB -0.093 30.279 30.300 0.120 0.000 0.850 235 R HN 0.294 nan 8.270 nan 0.000 0.433 236 R N 0.239 120.762 120.500 0.037 0.000 2.083 236 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 236 R C 2.439 178.745 176.300 0.009 0.000 1.137 236 R CA 1.585 57.694 56.100 0.016 0.000 0.951 236 R CB -0.480 29.825 30.300 0.010 0.000 0.851 236 R HN 0.255 nan 8.270 nan 0.000 0.434 237 L N 0.088 121.318 121.223 0.011 0.000 2.079 237 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 237 L C 2.659 179.524 176.870 -0.010 0.000 1.081 237 L CA 1.279 56.117 54.840 -0.004 0.000 0.752 237 L CB -0.507 41.547 42.059 -0.008 0.000 0.896 237 L HN 0.268 nan 8.230 nan 0.000 0.433 238 A N -0.490 122.329 122.820 -0.001 0.000 1.930 238 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 238 A C 2.363 179.938 177.584 -0.015 0.000 1.175 238 A CA 1.025 53.055 52.037 -0.012 0.000 0.627 238 A CB -0.301 18.694 19.000 -0.008 0.000 0.815 238 A HN 0.229 nan 8.150 nan 0.000 0.443 239 R N -0.457 120.038 120.500 -0.010 0.000 2.075 239 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 239 R C 2.278 178.568 176.300 -0.017 0.000 1.126 239 R CA 1.526 57.616 56.100 -0.017 0.000 0.963 239 R CB -0.670 29.622 30.300 -0.014 0.000 0.858 239 R HN 0.658 nan 8.270 nan 0.000 0.435 240 R N 0.358 120.850 120.500 -0.014 0.000 2.152 240 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 240 R C 1.712 178.002 176.300 -0.017 0.000 1.117 240 R CA 1.522 57.613 56.100 -0.014 0.000 0.981 240 R CB -0.345 29.947 30.300 -0.013 0.000 0.870 240 R HN 0.256 nan 8.270 nan 0.000 0.451 241 G N -1.217 107.571 108.800 -0.020 0.000 3.181 241 G HA2 0.180 4.140 3.960 -0.000 0.000 0.219 241 G HA3 0.180 4.140 3.960 -0.000 0.000 0.219 241 G C 0.712 175.600 174.900 -0.020 0.000 1.182 241 G CA 0.232 45.318 45.100 -0.023 0.000 0.791 241 G HN 0.518 nan 8.290 nan 0.000 0.537 242 G N -1.050 107.738 108.800 -0.020 0.000 2.143 242 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 242 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 242 G C 0.225 175.111 174.900 -0.023 0.000 0.991 242 G CA 0.141 45.229 45.100 -0.020 0.000 0.689 242 G HN 0.707 nan 8.290 nan 0.000 0.522 243 V N 0.789 120.687 119.914 -0.027 0.000 2.432 243 V HA 0.360 4.480 4.120 -0.000 0.000 0.271 243 V C 1.502 177.561 176.094 -0.059 0.000 1.046 243 V CA 0.831 63.114 62.300 -0.030 0.000 0.945 243 V CB 1.528 33.336 31.823 -0.026 0.000 0.992 243 V HN 0.408 nan 8.190 nan 0.000 0.471 244 K N 3.114 123.463 120.400 -0.085 0.000 2.202 244 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 244 K C 0.280 176.620 176.600 -0.435 0.000 1.051 244 K CA 0.443 56.587 56.287 -0.239 0.000 0.977 244 K CB 0.313 32.667 32.500 -0.243 0.000 0.792 244 K HN 0.754 nan 8.250 nan 0.000 0.469 245 H N 0.226 119.294 119.070 -0.003 0.000 2.547 245 H HA 0.327 4.883 4.556 -0.000 0.000 0.342 245 H C -0.924 174.394 175.328 -0.016 0.000 1.048 245 H CA -0.630 55.416 56.048 -0.003 0.000 1.204 245 H CB 1.492 31.252 29.762 -0.004 0.000 1.493 245 H HN 0.027 nan 8.280 nan 0.000 0.511 246 I N 2.082 122.705 120.570 0.089 0.000 2.389 246 I HA 0.087 4.257 4.170 -0.000 0.000 0.288 246 I C 0.736 176.849 176.117 -0.007 0.000 0.999 246 I CA -0.552 60.750 61.300 0.004 0.000 1.129 246 I CB 1.728 39.714 38.000 -0.023 0.000 1.288 246 I HN 0.386 nan 8.210 nan 0.000 0.444 247 S N 3.978 119.644 115.700 -0.056 0.000 2.572 247 S HA 0.184 4.654 4.470 -0.000 0.000 0.279 247 S C 1.489 176.044 174.600 -0.074 0.000 1.341 247 S CA 0.145 58.320 58.200 -0.042 0.000 1.043 247 S CB 1.340 64.511 63.200 -0.048 0.000 0.887 247 S HN 0.846 nan 8.310 nan 0.000 0.516 248 G N 2.899 111.715 108.800 0.026 0.000 2.479 248 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 248 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 248 G C 1.099 176.035 174.900 0.060 0.000 1.115 248 G CA 0.709 45.879 45.100 0.118 0.000 0.757 248 G HN 0.730 nan 8.290 nan 0.000 0.560 249 L N 0.554 121.764 121.223 -0.022 0.000 2.552 249 L HA 0.129 4.469 4.340 -0.000 0.000 0.227 249 L C 2.364 179.172 176.870 -0.103 0.000 1.146 249 L CA -0.274 54.549 54.840 -0.028 0.000 0.858 249 L CB -0.147 41.899 42.059 -0.021 0.000 0.969 249 L HN 0.081 nan 8.230 nan 0.000 0.451 250 I N -0.532 119.880 120.570 -0.263 0.000 2.286 250 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 250 I C 2.419 178.336 176.117 -0.333 0.000 1.115 250 I CA 1.795 62.891 61.300 -0.341 0.000 1.392 250 I CB -0.823 36.895 38.000 -0.469 0.000 1.065 250 I HN 0.257 nan 8.210 nan 0.000 0.418 251 Y N 1.140 121.441 120.300 0.002 0.000 2.097 251 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 251 Y C 2.680 178.581 175.900 0.002 0.000 1.152 251 Y CA 1.115 59.215 58.100 0.001 0.000 1.136 251 Y CB -0.495 37.965 38.460 0.001 0.000 0.975 251 Y HN 0.105 nan 8.280 nan 0.000 0.498 252 E N 0.330 120.601 120.200 0.119 0.000 2.106 252 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 252 E C 2.054 178.673 176.600 0.031 0.000 0.984 252 E CA 1.179 57.621 56.400 0.071 0.000 0.806 252 E CB -0.202 29.533 29.700 0.057 0.000 0.750 252 E HN 0.493 nan 8.360 nan 0.000 0.458 253 E N 0.108 120.309 120.200 0.001 0.000 2.110 253 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 253 E C 1.865 178.461 176.600 -0.007 0.000 0.988 253 E CA 1.672 58.066 56.400 -0.011 0.000 0.804 253 E CB -0.083 29.597 29.700 -0.034 0.000 0.745 253 E HN 0.089 nan 8.360 nan 0.000 0.458 254 T N 0.152 114.698 114.554 -0.014 0.000 2.777 254 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 254 T C 1.780 176.491 174.700 0.017 0.000 1.040 254 T CA 1.219 63.315 62.100 -0.007 0.000 1.141 254 T CB -0.185 68.676 68.868 -0.011 0.000 0.868 254 T HN 0.164 nan 8.240 nan 0.000 0.444 255 R N 0.542 121.065 120.500 0.037 0.000 2.091 255 R HA -0.048 4.292 4.340 -0.000 0.000 0.238 255 R C 2.872 179.195 176.300 0.037 0.000 1.136 255 R CA 1.363 57.489 56.100 0.042 0.000 0.959 255 R CB -0.717 29.613 30.300 0.050 0.000 0.856 255 R HN 0.442 nan 8.270 nan 0.000 0.437 256 G N 0.274 109.093 108.800 0.032 0.000 2.418 256 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 256 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 256 G C 1.447 176.371 174.900 0.039 0.000 1.158 256 G CA 0.619 45.737 45.100 0.031 0.000 0.771 256 G HN 0.136 nan 8.290 nan 0.000 0.545 257 V N 0.605 120.538 119.914 0.033 0.000 2.358 257 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 257 V C 2.646 178.783 176.094 0.071 0.000 1.047 257 V CA 1.525 63.850 62.300 0.043 0.000 1.035 257 V CB -0.287 31.545 31.823 0.015 0.000 0.658 257 V HN 0.359 nan 8.190 nan 0.000 0.452 258 L N 0.543 121.797 121.223 0.052 0.000 2.056 258 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 258 L C 2.375 179.323 176.870 0.131 0.000 1.078 258 L CA 2.203 57.089 54.840 0.078 0.000 0.749 258 L CB -0.800 41.281 42.059 0.038 0.000 0.901 258 L HN 0.251 nan 8.230 nan 0.000 0.433 259 K N -1.119 119.333 120.400 0.086 0.000 2.063 259 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 259 K C 1.879 178.527 176.600 0.081 0.000 1.048 259 K CA 1.905 58.237 56.287 0.075 0.000 0.928 259 K CB -0.170 32.360 32.500 0.049 0.000 0.713 259 K HN 0.286 nan 8.250 nan 0.000 0.442 260 V N 0.816 120.782 119.914 0.086 0.000 2.358 260 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 260 V C 1.977 178.129 176.094 0.095 0.000 1.047 260 V CA 1.885 64.229 62.300 0.074 0.000 1.035 260 V CB -0.593 31.272 31.823 0.069 0.000 0.658 260 V HN 0.349 nan 8.190 nan 0.000 0.452 261 F N 0.407 120.358 119.950 0.003 0.000 2.069 261 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 261 F C 2.111 177.913 175.800 0.002 0.000 1.113 261 F CA 1.868 59.869 58.000 0.002 0.000 1.214 261 F CB -0.267 38.733 39.000 0.000 0.000 0.978 261 F HN 0.012 nan 8.300 nan 0.000 0.474 262 L N 0.032 121.352 121.223 0.161 0.000 2.046 262 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 262 L C 2.417 179.258 176.870 -0.048 0.000 1.077 262 L CA 1.778 56.643 54.840 0.042 0.000 0.747 262 L CB -0.794 41.328 42.059 0.104 0.000 0.896 262 L HN 0.232 nan 8.230 nan 0.000 0.432 263 E N -0.035 120.153 120.200 -0.020 0.000 2.058 263 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 263 E C 1.940 178.500 176.600 -0.067 0.000 0.997 263 E CA 1.303 57.685 56.400 -0.030 0.000 0.801 263 E CB -0.123 29.571 29.700 -0.010 0.000 0.746 263 E HN 0.481 nan 8.360 nan 0.000 0.450 264 N N 0.389 119.027 118.700 -0.103 0.000 2.120 264 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 264 N C 1.955 177.371 175.510 -0.155 0.000 1.024 264 N CA 0.967 53.943 53.050 -0.124 0.000 0.852 264 N CB -0.359 38.045 38.487 -0.138 0.000 1.003 264 N HN 0.025 nan 8.380 nan 0.000 0.424 265 V N 1.463 121.225 119.914 -0.255 0.000 2.323 265 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 265 V C 2.292 178.325 176.094 -0.101 0.000 1.041 265 V CA 1.022 63.186 62.300 -0.226 0.000 1.025 265 V CB -0.393 31.204 31.823 -0.376 0.000 0.656 265 V HN 0.166 nan 8.190 nan 0.000 0.451 266 I N -0.039 120.480 120.570 -0.085 0.000 2.226 266 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 266 I C 2.743 178.849 176.117 -0.018 0.000 1.100 266 I CA 1.770 63.048 61.300 -0.035 0.000 1.374 266 I CB -0.414 37.571 38.000 -0.025 0.000 1.057 266 I HN 0.246 nan 8.210 nan 0.000 0.413 267 R N 1.093 121.573 120.500 -0.033 0.000 2.094 267 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 267 R C 1.861 178.148 176.300 -0.022 0.000 1.137 267 R CA 2.512 58.596 56.100 -0.028 0.000 0.943 267 R CB -0.295 29.982 30.300 -0.038 0.000 0.850 267 R HN 0.270 nan 8.270 nan 0.000 0.433 268 D N 0.075 120.465 120.400 -0.016 0.000 2.117 268 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 268 D C 1.805 178.174 176.300 0.115 0.000 0.982 268 D CA 1.557 55.559 54.000 0.003 0.000 0.828 268 D CB -0.387 40.444 40.800 0.052 0.000 0.967 268 D HN 0.441 nan 8.370 nan 0.000 0.464 269 A N 0.501 123.405 122.820 0.141 0.000 1.908 269 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 269 A C 2.433 180.108 177.584 0.152 0.000 1.181 269 A CA 1.404 53.555 52.037 0.190 0.000 0.627 269 A CB -0.782 18.259 19.000 0.069 0.000 0.818 269 A HN 0.171 nan 8.150 nan 0.000 0.445 270 V N -0.320 119.636 119.914 0.070 0.000 2.809 270 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 270 V C 2.593 178.713 176.094 0.042 0.000 1.080 270 V CA 2.177 64.507 62.300 0.050 0.000 1.102 270 V CB -1.031 30.805 31.823 0.021 0.000 0.705 270 V HN 0.614 nan 8.190 nan 0.000 0.475 271 T N -0.862 113.693 114.554 0.002 0.000 2.777 271 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 271 T C 1.734 176.417 174.700 -0.029 0.000 1.040 271 T CA 1.571 63.635 62.100 -0.060 0.000 1.141 271 T CB -0.322 68.445 68.868 -0.168 0.000 0.868 271 T HN 0.496 nan 8.240 nan 0.000 0.444 272 Y N 1.699 122.047 120.300 0.081 0.000 2.181 272 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 272 Y C 3.024 178.955 175.900 0.050 0.000 1.146 272 Y CA 1.149 59.307 58.100 0.097 0.000 1.164 272 Y CB -0.860 37.675 38.460 0.126 0.000 0.982 272 Y HN 0.162 nan 8.280 nan 0.000 0.515 273 T N -0.068 114.601 114.554 0.190 0.000 2.652 273 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 273 T C 1.581 176.319 174.700 0.064 0.000 1.039 273 T CA 1.891 64.051 62.100 0.100 0.000 1.153 273 T CB -0.341 68.570 68.868 0.071 0.000 0.863 273 T HN 0.440 nan 8.240 nan 0.000 0.428 274 E N 0.040 120.281 120.200 0.067 0.000 2.077 274 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 274 E C 2.227 178.892 176.600 0.108 0.000 0.989 274 E CA 1.073 57.512 56.400 0.064 0.000 0.800 274 E CB -0.287 29.444 29.700 0.052 0.000 0.746 274 E HN 0.458 nan 8.360 nan 0.000 0.452 275 H N 0.989 120.072 119.070 0.021 0.000 2.390 275 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 275 H C 1.616 176.970 175.328 0.044 0.000 1.106 275 H CA 1.689 57.749 56.048 0.021 0.000 1.297 275 H CB -0.162 29.608 29.762 0.014 0.000 1.375 275 H HN 0.152 nan 8.280 nan 0.000 0.509 276 A N 0.048 122.723 122.820 -0.242 0.000 2.238 276 A HA 0.116 4.436 4.320 -0.000 0.000 0.208 276 A C 0.935 178.479 177.584 -0.066 0.000 1.177 276 A CA 0.510 52.430 52.037 -0.195 0.000 0.804 276 A CB -0.142 18.802 19.000 -0.093 0.000 0.823 276 A HN 0.497 nan 8.150 nan 0.000 0.482 277 K N -0.994 119.397 120.400 -0.015 0.000 3.117 277 K HA -0.166 4.154 4.320 -0.000 0.000 0.269 277 K C -0.186 176.418 176.600 0.007 0.000 1.098 277 K CA 0.786 57.078 56.287 0.009 0.000 0.785 277 K CB -1.241 31.266 32.500 0.012 0.000 1.242 277 K HN 0.627 nan 8.250 nan 0.000 0.491 278 R N 0.091 120.596 120.500 0.009 0.000 2.856 278 R HA 0.362 4.702 4.340 -0.000 0.000 0.258 278 R C 0.744 177.052 176.300 0.015 0.000 1.066 278 R CA -0.806 55.300 56.100 0.010 0.000 1.045 278 R CB 0.801 31.107 30.300 0.010 0.000 1.178 278 R HN 0.021 nan 8.270 nan 0.000 0.499 279 K N -0.076 120.332 120.400 0.012 0.000 2.402 279 K HA 0.164 4.484 4.320 -0.000 0.000 0.204 279 K C -0.522 176.085 176.600 0.012 0.000 1.056 279 K CA 0.254 56.548 56.287 0.013 0.000 1.069 279 K CB 1.394 33.900 32.500 0.010 0.000 0.888 279 K HN 0.432 nan 8.250 nan 0.000 0.546 280 T N 1.525 116.086 114.554 0.012 0.000 2.770 280 T HA 0.237 4.587 4.350 -0.000 0.000 0.283 280 T C -0.133 174.574 174.700 0.011 0.000 0.988 280 T CA -0.558 61.547 62.100 0.010 0.000 0.957 280 T CB 2.177 71.049 68.868 0.007 0.000 0.930 280 T HN -0.241 nan 8.240 nan 0.000 0.443 281 V N 5.199 125.119 119.914 0.010 0.000 2.446 281 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 281 V C 1.286 177.377 176.094 -0.005 0.000 1.030 281 V CA -0.273 62.032 62.300 0.009 0.000 1.033 281 V CB 0.041 31.868 31.823 0.006 0.000 0.993 281 V HN 1.090 nan 8.190 nan 0.000 0.477 282 T N 2.630 117.177 114.554 -0.012 0.000 2.881 282 T HA 0.583 4.933 4.350 -0.000 0.000 0.278 282 T C 1.327 175.989 174.700 -0.064 0.000 0.982 282 T CA -0.089 61.992 62.100 -0.031 0.000 0.989 282 T CB 1.757 70.604 68.868 -0.034 0.000 1.058 282 T HN 0.643 nan 8.240 nan 0.000 0.529 283 A N 1.248 124.031 122.820 -0.062 0.000 1.940 283 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 283 A C 2.368 179.852 177.584 -0.168 0.000 1.176 283 A CA 1.328 53.314 52.037 -0.086 0.000 0.631 283 A CB -0.898 18.110 19.000 0.014 0.000 0.814 283 A HN 0.774 nan 8.150 nan 0.000 0.446 284 M N 0.112 119.581 119.600 -0.218 0.000 2.117 284 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 284 M C 1.480 177.421 176.300 -0.599 0.000 1.065 284 M CA 1.346 56.349 55.300 -0.494 0.000 1.114 284 M CB -1.529 30.791 32.600 -0.465 0.000 1.361 284 M HN 0.374 nan 8.290 nan 0.000 0.408 285 D N 0.168 120.412 120.400 -0.261 0.000 2.106 285 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 285 D C 2.250 178.485 176.300 -0.108 0.000 0.997 285 D CA 1.286 55.225 54.000 -0.101 0.000 0.834 285 D CB -0.407 40.414 40.800 0.034 0.000 0.956 285 D HN 0.176 nan 8.370 nan 0.000 0.448 286 V N 0.831 120.672 119.914 -0.120 0.000 2.295 286 V HA -0.206 3.913 4.120 -0.000 0.000 0.246 286 V C 2.735 178.753 176.094 -0.126 0.000 1.049 286 V CA 1.034 63.273 62.300 -0.103 0.000 1.024 286 V CB -0.540 31.201 31.823 -0.137 0.000 0.648 286 V HN 0.045 nan 8.190 nan 0.000 0.447 287 V N -0.814 118.975 119.914 -0.207 0.000 2.287 287 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 287 V C 2.168 178.198 176.094 -0.106 0.000 1.053 287 V CA 2.370 64.567 62.300 -0.171 0.000 1.027 287 V CB -0.797 30.885 31.823 -0.234 0.000 0.646 287 V HN 0.580 nan 8.190 nan 0.000 0.447 288 Y N -0.061 120.135 120.300 -0.173 0.000 2.242 288 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 288 Y C 2.535 178.360 175.900 -0.125 0.000 1.137 288 Y CA 0.663 58.594 58.100 -0.282 0.000 1.181 288 Y CB -0.392 37.604 38.460 -0.773 0.000 0.989 288 Y HN 0.263 nan 8.280 nan 0.000 0.527 289 A N 0.400 123.285 122.820 0.109 0.000 1.898 289 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 289 A C 2.168 179.805 177.584 0.088 0.000 1.181 289 A CA 1.278 53.438 52.037 0.204 0.000 0.620 289 A CB -0.982 18.109 19.000 0.152 0.000 0.819 289 A HN 0.455 nan 8.150 nan 0.000 0.442 290 L N -0.711 120.533 121.223 0.035 0.000 2.046 290 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 290 L C 2.645 179.551 176.870 0.059 0.000 1.077 290 L CA 1.962 56.816 54.840 0.024 0.000 0.747 290 L CB -0.398 41.675 42.059 0.023 0.000 0.896 290 L HN 0.450 nan 8.230 nan 0.000 0.432 291 K N 0.111 120.562 120.400 0.085 0.000 2.063 291 K HA -0.197 4.122 4.320 -0.000 0.000 0.208 291 K C 2.329 178.983 176.600 0.090 0.000 1.048 291 K CA 1.284 57.630 56.287 0.098 0.000 0.928 291 K CB -0.010 32.569 32.500 0.131 0.000 0.713 291 K HN 0.137 nan 8.250 nan 0.000 0.442 292 R N 0.357 120.923 120.500 0.110 0.000 2.117 292 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 292 R C 1.704 178.041 176.300 0.063 0.000 1.143 292 R CA 1.716 57.879 56.100 0.104 0.000 0.968 292 R CB -0.085 30.308 30.300 0.154 0.000 0.863 292 R HN 0.378 nan 8.270 nan 0.000 0.444 293 Q N -0.872 118.957 119.800 0.047 0.000 2.282 293 Q HA 0.115 4.455 4.340 -0.000 0.000 0.205 293 Q C 0.387 176.410 176.000 0.038 0.000 0.915 293 Q CA 0.298 56.115 55.803 0.024 0.000 0.949 293 Q CB 0.971 29.697 28.738 -0.021 0.000 1.035 293 Q HN 0.516 nan 8.270 nan 0.000 0.484 294 G N 1.804 110.633 108.800 0.047 0.000 2.221 294 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 294 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 294 G C 0.071 175.002 174.900 0.052 0.000 1.041 294 G CA -0.058 45.070 45.100 0.046 0.000 0.807 294 G HN 0.198 nan 8.290 nan 0.000 0.502 295 R N 0.627 121.164 120.500 0.062 0.000 2.989 295 R HA 0.221 4.560 4.340 -0.000 0.000 0.340 295 R C 0.394 176.729 176.300 0.059 0.000 1.205 295 R CA -0.219 55.926 56.100 0.075 0.000 1.235 295 R CB -0.297 30.085 30.300 0.137 0.000 1.394 295 R HN 0.267 nan 8.270 nan 0.000 0.598 296 T N 1.961 116.540 114.554 0.041 0.000 2.849 296 T HA -0.033 4.317 4.350 -0.000 0.000 0.289 296 T C 0.206 174.923 174.700 0.027 0.000 1.010 296 T CA 0.507 62.639 62.100 0.053 0.000 1.161 296 T CB 0.345 69.244 68.868 0.053 0.000 0.989 296 T HN 0.124 nan 8.240 nan 0.000 0.523 297 L N 5.025 126.317 121.223 0.116 0.000 2.341 297 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 297 L C -1.405 175.685 176.870 0.366 0.000 1.005 297 L CA -0.752 54.184 54.840 0.160 0.000 0.818 297 L CB 0.936 43.079 42.059 0.141 0.000 1.259 297 L HN 0.460 nan 8.230 nan 0.000 0.418 298 Y N 3.576 123.945 120.300 0.115 0.000 2.387 298 Y HA 0.654 5.205 4.550 0.001 0.000 0.336 298 Y C 1.171 177.129 175.900 0.097 0.000 1.067 298 Y CA -1.034 57.118 58.100 0.086 0.000 1.114 298 Y CB 1.918 40.405 38.460 0.046 0.000 1.208 298 Y HN 0.739 nan 8.280 nan 0.000 0.458 299 G N 1.178 110.064 108.800 0.142 0.000 2.255 299 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.196 299 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.196 299 G C 0.092 174.763 174.900 -0.382 0.000 0.998 299 G CA -0.297 44.728 45.100 -0.125 0.000 0.656 299 G HN 0.473 nan 8.290 nan 0.000 0.490 300 F N 0.872 120.825 119.950 0.005 0.000 2.735 300 F HA 0.524 5.051 4.527 -0.000 0.000 0.308 300 F C 1.635 177.401 175.800 -0.056 0.000 1.112 300 F CA 0.608 58.593 58.000 -0.025 0.000 1.235 300 F CB 1.577 40.562 39.000 -0.025 0.000 1.027 300 F HN 0.724 nan 8.300 nan 0.000 0.528 301 G N -0.495 108.341 108.800 0.059 0.000 2.227 301 G HA2 0.302 4.262 3.960 -0.000 0.000 0.168 301 G HA3 0.302 4.262 3.960 -0.000 0.000 0.168 301 G C 0.363 175.253 174.900 -0.016 0.000 1.006 301 G CA -0.161 44.938 45.100 -0.002 0.000 0.684 301 G HN 1.008 nan 8.290 nan 0.000 0.489 302 G N 0.000 108.808 108.800 0.014 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 302 G CA 0.000 45.108 45.100 0.013 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925