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 1oey_1_M DATA FIRST_RESID 237 DATA SEQUENCE TNWLRVYYYE DTISTIKDIA VEEDLSSTPL LKDLLELTRR EFQREDIALN DATA SEQUENCE YRDAEGDLVR LLSDEDVALX VRQARXXXXX KRLFPWKLHI TQKDNYRVYN DATA SEQUENCE TXP 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 237 T HA 0.000 nan 4.350 nan 0.000 0.228 237 T C 0.000 174.490 174.700 -0.351 0.000 1.109 237 T CA 0.000 61.953 62.100 -0.244 0.000 1.349 237 T CB 0.000 68.695 68.868 -0.288 0.000 0.612 238 N N 0.793 119.262 118.700 -0.384 0.000 2.530 238 N HA 0.643 5.383 4.740 0.000 0.000 0.283 238 N C -1.118 174.033 175.510 -0.599 0.000 1.238 238 N CA -0.648 52.161 53.050 -0.401 0.000 0.971 238 N CB 1.199 39.458 38.487 -0.379 0.000 1.195 238 N HN 0.539 nan 8.380 nan 0.000 0.583 239 W N 0.579 121.861 121.300 -0.029 0.000 2.683 239 W HA 0.454 5.114 4.660 0.000 0.000 0.329 239 W C -0.619 175.965 176.519 0.107 0.000 1.037 239 W CA -0.675 56.683 57.345 0.022 0.000 1.232 239 W CB 0.979 30.414 29.460 -0.040 0.000 1.390 239 W HN 0.174 nan 8.180 nan 0.000 0.465 240 L N 4.365 125.759 121.223 0.285 0.000 2.264 240 L HA 0.537 4.878 4.340 0.000 0.000 0.289 240 L C 0.143 177.035 176.870 0.036 0.000 1.044 240 L CA -0.875 54.005 54.840 0.068 0.000 0.807 240 L CB 0.706 42.666 42.059 -0.165 0.000 1.192 240 L HN 0.477 nan 8.230 nan 0.000 0.425 241 R N 4.461 124.930 120.500 -0.051 0.000 2.308 241 R HA 0.674 5.014 4.340 0.000 0.000 0.305 241 R C -1.125 175.055 176.300 -0.200 0.000 1.053 241 R CA -0.385 55.635 56.100 -0.133 0.000 0.957 241 R CB 0.997 31.178 30.300 -0.198 0.000 1.022 241 R HN 0.654 nan 8.270 nan 0.000 0.461 242 V N 2.346 122.136 119.914 -0.207 0.000 2.823 242 V HA 0.563 4.683 4.120 0.000 0.000 0.312 242 V C -1.673 174.251 176.094 -0.285 0.000 1.072 242 V CA -0.925 61.280 62.300 -0.158 0.000 0.937 242 V CB 1.802 33.678 31.823 0.089 0.000 1.013 242 V HN 0.718 nan 8.190 nan 0.000 0.430 243 Y N 3.757 124.027 120.300 -0.050 0.000 2.334 243 Y HA 0.617 5.168 4.550 0.000 0.000 0.336 243 Y C -0.650 175.301 175.900 0.085 0.000 0.960 243 Y CA -0.644 57.404 58.100 -0.086 0.000 1.164 243 Y CB 1.663 39.955 38.460 -0.279 0.000 1.155 243 Y HN 0.800 nan 8.280 nan 0.000 0.478 244 Y N 4.457 124.767 120.300 0.017 0.000 2.342 244 Y HA 0.429 4.979 4.550 0.000 0.000 0.338 244 Y C -1.487 174.409 175.900 -0.008 0.000 0.965 244 Y CA -1.916 56.167 58.100 -0.029 0.000 1.159 244 Y CB 0.171 38.579 38.460 -0.088 0.000 1.157 244 Y HN 0.551 nan 8.280 nan 0.000 0.486 245 Y N 4.583 124.698 120.300 -0.309 0.000 2.327 245 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 245 Y C 0.048 175.705 175.900 -0.404 0.000 1.035 245 Y CA -0.580 57.356 58.100 -0.273 0.000 1.165 245 Y CB 1.007 39.366 38.460 -0.169 0.000 1.181 245 Y HN 0.487 nan 8.280 nan 0.000 0.494 246 E N 3.340 123.432 120.200 -0.180 0.000 2.092 246 E HA 0.193 4.543 4.350 0.000 0.000 0.271 246 E C -0.578 175.987 176.600 -0.058 0.000 0.919 246 E CA -0.556 55.758 56.400 -0.144 0.000 0.760 246 E CB 1.469 31.090 29.700 -0.131 0.000 1.106 246 E HN 0.721 nan 8.360 nan 0.000 0.408 247 D N 2.216 122.587 120.400 -0.047 0.000 3.771 247 D HA -0.302 4.339 4.640 0.000 0.000 0.145 247 D C 0.926 177.246 176.300 0.032 0.000 0.892 247 D CA 2.984 56.969 54.000 -0.024 0.000 1.080 247 D CB -0.807 39.978 40.800 -0.025 0.000 0.498 247 D HN 0.598 nan 8.370 nan 0.000 0.499 248 T N -1.311 113.263 114.554 0.034 0.000 3.122 248 T HA 0.410 4.761 4.350 0.000 0.000 0.250 248 T C 0.967 175.713 174.700 0.076 0.000 1.067 248 T CA -0.114 62.037 62.100 0.086 0.000 0.966 248 T CB -0.276 68.610 68.868 0.031 0.000 1.002 248 T HN 0.364 nan 8.240 nan 0.000 0.542 249 I N 2.548 123.111 120.570 -0.011 0.000 2.404 249 I HA 0.458 4.628 4.170 0.000 0.000 0.293 249 I C 0.082 176.034 176.117 -0.274 0.000 0.992 249 I CA -0.951 60.275 61.300 -0.123 0.000 1.149 249 I CB 2.109 40.062 38.000 -0.079 0.000 1.315 249 I HN 0.223 nan 8.210 nan 0.000 0.446 250 S N 3.243 118.673 115.700 -0.450 0.000 2.578 250 S HA 0.760 5.231 4.470 0.000 0.000 0.301 250 S C -0.237 174.262 174.600 -0.169 0.000 1.091 250 S CA -0.575 57.325 58.200 -0.501 0.000 1.032 250 S CB 1.867 64.475 63.200 -0.986 0.000 1.064 250 S HN 0.666 nan 8.310 nan 0.000 0.508 251 T N -0.429 114.099 114.554 -0.044 0.000 2.940 251 T HA 0.695 5.045 4.350 0.000 0.000 0.288 251 T C -0.198 174.560 174.700 0.096 0.000 1.033 251 T CA -0.923 61.209 62.100 0.053 0.000 1.033 251 T CB 0.501 69.427 68.868 0.098 0.000 1.079 251 T HN 0.640 nan 8.240 nan 0.000 0.496 252 I N 1.383 121.987 120.570 0.056 0.000 2.359 252 I HA 0.536 4.707 4.170 0.000 0.000 0.294 252 I C -0.014 176.095 176.117 -0.013 0.000 0.987 252 I CA -0.757 60.526 61.300 -0.028 0.000 1.225 252 I CB 1.583 39.547 38.000 -0.059 0.000 1.366 252 I HN 0.621 nan 8.210 nan 0.000 0.466 253 K N 4.650 125.040 120.400 -0.017 0.000 2.482 253 K HA 0.371 4.692 4.320 0.000 0.000 0.251 253 K C -1.622 174.969 176.600 -0.016 0.000 0.936 253 K CA -0.606 55.683 56.287 0.003 0.000 0.791 253 K CB 1.521 34.064 32.500 0.072 0.000 1.213 253 K HN 0.351 nan 8.250 nan 0.000 0.428 254 D N 4.138 124.521 120.400 -0.027 0.000 2.274 254 D HA 0.320 4.960 4.640 0.000 0.000 0.239 254 D C -0.318 176.142 176.300 0.267 0.000 1.104 254 D CA -0.018 54.017 54.000 0.059 0.000 0.840 254 D CB 0.961 41.689 40.800 -0.120 0.000 1.100 254 D HN 0.424 nan 8.370 nan 0.000 0.477 255 I N 1.469 122.224 120.570 0.309 0.000 2.404 255 I HA 0.394 4.565 4.170 0.000 0.000 0.293 255 I C 0.443 176.654 176.117 0.156 0.000 0.992 255 I CA -1.105 60.327 61.300 0.219 0.000 1.149 255 I CB 1.802 39.847 38.000 0.075 0.000 1.315 255 I HN 0.281 nan 8.210 nan 0.000 0.446 256 A N 6.314 129.070 122.820 -0.106 0.000 2.477 256 A HA 0.553 4.874 4.320 0.000 0.000 0.246 256 A C -0.384 177.035 177.584 -0.275 0.000 1.078 256 A CA -0.035 51.658 52.037 -0.574 0.000 0.770 256 A CB 0.291 18.917 19.000 -0.623 0.000 1.011 256 A HN 0.489 nan 8.150 nan 0.000 0.494 257 V N 3.115 122.871 119.914 -0.263 0.000 2.668 257 V HA 0.236 4.356 4.120 0.000 0.000 0.304 257 V C 0.551 176.598 176.094 -0.078 0.000 1.071 257 V CA -0.539 61.716 62.300 -0.076 0.000 0.894 257 V CB 1.725 33.599 31.823 0.085 0.000 1.008 257 V HN 1.047 nan 8.190 nan 0.000 0.425 258 E N 1.559 121.726 120.200 -0.055 0.000 2.152 258 E HA -0.058 4.292 4.350 0.000 0.000 0.192 258 E C 0.588 177.187 176.600 -0.002 0.000 0.983 258 E CA 0.578 56.944 56.400 -0.055 0.000 0.818 258 E CB 0.377 30.051 29.700 -0.043 0.000 0.758 258 E HN 0.746 nan 8.360 nan 0.000 0.467 259 E N 1.280 121.525 120.200 0.075 0.000 2.408 259 E HA 0.014 4.365 4.350 0.000 0.000 0.259 259 E C -0.464 176.227 176.600 0.151 0.000 1.110 259 E CA 0.004 56.479 56.400 0.124 0.000 0.929 259 E CB 0.403 30.205 29.700 0.171 0.000 0.971 259 E HN -0.077 nan 8.360 nan 0.000 0.438 260 D N 0.710 121.176 120.400 0.109 0.000 2.443 260 D HA -0.056 4.584 4.640 0.000 0.000 0.239 260 D C 0.870 177.214 176.300 0.073 0.000 1.136 260 D CA 0.288 54.318 54.000 0.049 0.000 0.879 260 D CB 0.588 41.418 40.800 0.050 0.000 1.195 260 D HN 0.380 nan 8.370 nan 0.000 0.443 261 L N 2.199 123.321 121.223 -0.168 0.000 2.191 261 L HA -0.166 4.175 4.340 0.000 0.000 0.212 261 L C 2.264 179.175 176.870 0.069 0.000 1.103 261 L CA 1.169 55.785 54.840 -0.374 0.000 0.769 261 L CB -0.532 41.288 42.059 -0.400 0.000 0.908 261 L HN 0.507 nan 8.230 nan 0.000 0.438 262 S N -1.225 114.540 115.700 0.108 0.000 2.481 262 S HA -0.050 4.420 4.470 0.000 0.000 0.231 262 S C 1.113 175.850 174.600 0.228 0.000 0.996 262 S CA 0.185 58.479 58.200 0.156 0.000 0.942 262 S CB -0.405 62.847 63.200 0.087 0.000 0.768 262 S HN 0.449 nan 8.310 nan 0.000 0.520 263 S N 0.859 116.740 115.700 0.301 0.000 2.617 263 S HA 0.507 4.978 4.470 0.000 0.000 0.269 263 S C -0.303 174.446 174.600 0.248 0.000 1.292 263 S CA -0.555 57.791 58.200 0.243 0.000 1.010 263 S CB 1.012 64.339 63.200 0.211 0.000 0.944 263 S HN 0.204 nan 8.310 nan 0.000 0.536 264 T N 4.087 118.698 114.554 0.095 0.000 2.772 264 T HA 0.550 4.900 4.350 0.000 0.000 0.288 264 T C -2.293 172.381 174.700 -0.043 0.000 0.994 264 T CA -0.848 61.231 62.100 -0.036 0.000 0.951 264 T CB 1.005 69.830 68.868 -0.073 0.000 0.933 264 T HN 0.666 nan 8.240 nan 0.000 0.447 265 P HA 0.430 nan 4.420 nan 0.000 0.278 265 P C -0.509 176.745 177.300 -0.078 0.000 1.258 265 P CA -0.743 62.327 63.100 -0.050 0.000 0.811 265 P CB 0.920 32.603 31.700 -0.028 0.000 1.063 266 L N 1.217 122.415 121.223 -0.041 0.000 2.418 266 L HA 0.128 4.468 4.340 0.000 0.000 0.265 266 L C 2.074 178.922 176.870 -0.036 0.000 1.143 266 L CA -0.757 54.059 54.840 -0.040 0.000 0.809 266 L CB 0.295 42.342 42.059 -0.020 0.000 1.124 266 L HN 0.304 nan 8.230 nan 0.000 0.456 267 L N 2.340 123.542 121.223 -0.035 0.000 2.043 267 L HA -0.242 4.099 4.340 0.000 0.000 0.212 267 L C 2.493 179.366 176.870 0.005 0.000 1.075 267 L CA 1.959 56.789 54.840 -0.016 0.000 0.752 267 L CB -0.591 41.462 42.059 -0.009 0.000 0.891 267 L HN 0.692 nan 8.230 nan 0.000 0.432 268 K N -0.939 119.464 120.400 0.004 0.000 2.097 268 K HA -0.184 4.136 4.320 0.000 0.000 0.206 268 K C 1.652 178.262 176.600 0.018 0.000 1.049 268 K CA 1.665 57.959 56.287 0.012 0.000 0.933 268 K CB -0.117 32.387 32.500 0.008 0.000 0.717 268 K HN 0.442 nan 8.250 nan 0.000 0.442 269 D N 0.820 121.227 120.400 0.013 0.000 2.144 269 D HA -0.130 4.510 4.640 0.000 0.000 0.200 269 D C 1.963 178.282 176.300 0.032 0.000 0.978 269 D CA 0.870 54.881 54.000 0.019 0.000 0.833 269 D CB -0.068 40.740 40.800 0.013 0.000 0.961 269 D HN 0.251 nan 8.370 nan 0.000 0.470 270 L N 0.331 121.577 121.223 0.037 0.000 2.131 270 L HA -0.112 4.229 4.340 0.000 0.000 0.210 270 L C 2.497 179.413 176.870 0.075 0.000 1.092 270 L CA 0.568 55.448 54.840 0.067 0.000 0.759 270 L CB -0.299 41.806 42.059 0.076 0.000 0.903 270 L HN 0.017 nan 8.230 nan 0.000 0.435 271 L N -0.666 120.592 121.223 0.059 0.000 2.109 271 L HA -0.155 4.185 4.340 0.000 0.000 0.207 271 L C 2.487 179.395 176.870 0.063 0.000 1.086 271 L CA 1.098 55.976 54.840 0.064 0.000 0.760 271 L CB -0.365 41.723 42.059 0.049 0.000 0.910 271 L HN 0.264 nan 8.230 nan 0.000 0.437 272 E N 0.208 120.437 120.200 0.048 0.000 2.072 272 E HA -0.239 4.111 4.350 0.000 0.000 0.191 272 E C 2.221 178.848 176.600 0.045 0.000 0.985 272 E CA 1.008 57.433 56.400 0.040 0.000 0.801 272 E CB -0.109 29.607 29.700 0.026 0.000 0.750 272 E HN 0.402 nan 8.360 nan 0.000 0.452 273 L N 0.966 122.219 121.223 0.051 0.000 2.012 273 L HA -0.197 4.143 4.340 0.000 0.000 0.210 273 L C 2.327 179.251 176.870 0.091 0.000 1.073 273 L CA 1.598 56.469 54.840 0.052 0.000 0.748 273 L CB -0.373 41.719 42.059 0.056 0.000 0.891 273 L HN 0.088 nan 8.230 nan 0.000 0.431 274 T N -0.432 114.209 114.554 0.145 0.000 2.746 274 T HA -0.218 4.133 4.350 0.000 0.000 0.267 274 T C 1.950 176.789 174.700 0.231 0.000 1.039 274 T CA 1.564 63.822 62.100 0.262 0.000 1.142 274 T CB -0.256 68.731 68.868 0.199 0.000 0.866 274 T HN 0.349 nan 8.240 nan 0.000 0.444 275 R N 0.820 121.398 120.500 0.130 0.000 2.073 275 R HA -0.057 4.283 4.340 0.000 0.000 0.234 275 R C 2.600 178.936 176.300 0.060 0.000 1.134 275 R CA 1.514 57.672 56.100 0.097 0.000 0.952 275 R CB -0.167 30.172 30.300 0.065 0.000 0.850 275 R HN 0.223 nan 8.270 nan 0.000 0.433 276 R N 0.185 120.704 120.500 0.030 0.000 2.091 276 R HA -0.188 4.153 4.340 0.000 0.000 0.238 276 R C 1.991 178.249 176.300 -0.070 0.000 1.136 276 R CA 2.141 58.233 56.100 -0.014 0.000 0.959 276 R CB -0.094 30.195 30.300 -0.018 0.000 0.856 276 R HN 0.182 nan 8.270 nan 0.000 0.437 277 E N -1.272 118.857 120.200 -0.117 0.000 2.170 277 E HA -0.029 4.321 4.350 0.000 0.000 0.191 277 E C 0.862 177.109 176.600 -0.587 0.000 0.981 277 E CA 1.043 57.219 56.400 -0.373 0.000 0.830 277 E CB 0.184 29.578 29.700 -0.510 0.000 0.775 277 E HN 0.360 nan 8.360 nan 0.000 0.470 278 F N 0.016 119.903 119.950 -0.105 0.000 2.706 278 F HA 0.272 4.799 4.527 0.000 0.000 0.308 278 F C 0.250 176.015 175.800 -0.058 0.000 1.095 278 F CA -0.102 57.807 58.000 -0.152 0.000 1.244 278 F CB 0.436 39.287 39.000 -0.250 0.000 1.063 278 F HN -0.184 nan 8.300 nan 0.000 0.582 279 Q N 0.782 120.640 119.800 0.097 0.000 2.475 279 Q HA -0.222 4.118 4.340 0.000 0.000 0.280 279 Q C -0.418 175.644 176.000 0.103 0.000 1.234 279 Q CA 0.615 56.463 55.803 0.075 0.000 0.873 279 Q CB -1.488 27.278 28.738 0.046 0.000 1.256 279 Q HN 0.484 nan 8.270 nan 0.000 0.475 280 R N -0.549 120.030 120.500 0.133 0.000 2.673 280 R HA 0.374 4.714 4.340 0.000 0.000 0.281 280 R C 0.022 176.382 176.300 0.100 0.000 0.991 280 R CA -0.634 55.538 56.100 0.120 0.000 0.896 280 R CB 1.171 31.563 30.300 0.154 0.000 1.201 280 R HN 0.115 nan 8.270 nan 0.000 0.457 281 E N 0.655 120.900 120.200 0.076 0.000 2.641 281 E HA -0.029 4.321 4.350 0.000 0.000 0.224 281 E C -0.433 176.199 176.600 0.053 0.000 0.951 281 E CA 0.083 56.520 56.400 0.062 0.000 1.102 281 E CB 0.692 30.422 29.700 0.050 0.000 1.091 281 E HN 0.536 nan 8.360 nan 0.000 0.507 282 D N 1.747 122.180 120.400 0.054 0.000 2.690 282 D HA 0.055 4.695 4.640 0.000 0.000 0.236 282 D C 0.460 176.780 176.300 0.033 0.000 1.218 282 D CA -0.161 53.863 54.000 0.039 0.000 0.829 282 D CB -0.553 40.268 40.800 0.034 0.000 1.009 282 D HN 0.251 nan 8.370 nan 0.000 0.482 283 I N -3.786 116.810 120.570 0.043 0.000 2.892 283 I HA 0.815 4.985 4.170 0.000 0.000 0.306 283 I C -0.792 175.352 176.117 0.045 0.000 1.078 283 I CA -1.672 59.652 61.300 0.039 0.000 1.032 283 I CB 2.264 40.298 38.000 0.056 0.000 1.229 283 I HN -0.114 nan 8.210 nan 0.000 0.435 284 A N 5.021 127.869 122.820 0.045 0.000 2.325 284 A HA 0.858 5.178 4.320 0.000 0.000 0.333 284 A C -0.706 176.928 177.584 0.082 0.000 1.155 284 A CA -0.717 51.362 52.037 0.070 0.000 0.814 284 A CB 1.158 20.217 19.000 0.099 0.000 1.206 284 A HN 0.737 nan 8.150 nan 0.000 0.482 285 L N 2.130 123.415 121.223 0.103 0.000 2.331 285 L HA 0.541 4.882 4.340 0.000 0.000 0.275 285 L C -0.232 176.735 176.870 0.162 0.000 1.022 285 L CA -0.730 54.191 54.840 0.135 0.000 0.812 285 L CB 1.503 43.640 42.059 0.130 0.000 1.257 285 L HN 0.790 nan 8.230 nan 0.000 0.435 286 N N 0.862 119.687 118.700 0.209 0.000 2.732 286 N HA 0.486 5.227 4.740 0.000 0.000 0.259 286 N C -1.712 173.990 175.510 0.321 0.000 1.402 286 N CA -0.557 52.610 53.050 0.195 0.000 0.829 286 N CB 2.750 41.266 38.487 0.048 0.000 1.495 286 N HN 0.515 nan 8.380 nan 0.000 0.511 287 Y N -1.852 118.480 120.300 0.054 0.000 2.605 287 Y HA 0.613 5.164 4.550 0.000 0.000 0.343 287 Y C -0.669 175.133 175.900 -0.163 0.000 1.036 287 Y CA -1.205 56.916 58.100 0.035 0.000 1.065 287 Y CB 1.430 39.960 38.460 0.116 0.000 1.288 287 Y HN 0.302 nan 8.280 nan 0.000 0.481 288 R N 2.454 122.830 120.500 -0.207 0.000 2.265 288 R HA 0.217 4.558 4.340 0.000 0.000 0.319 288 R C -0.943 175.353 176.300 -0.006 0.000 1.006 288 R CA -0.608 55.349 56.100 -0.238 0.000 0.880 288 R CB 0.568 30.734 30.300 -0.223 0.000 1.077 288 R HN 0.939 nan 8.270 nan 0.000 0.454 289 D N 3.036 123.381 120.400 -0.091 0.000 2.451 289 D HA 0.088 4.728 4.640 0.000 0.000 0.259 289 D C 0.694 177.033 176.300 0.065 0.000 1.201 289 D CA -0.391 53.646 54.000 0.062 0.000 1.028 289 D CB 0.692 41.498 40.800 0.010 0.000 1.095 289 D HN 0.413 nan 8.370 nan 0.000 0.539 290 A N -0.458 122.414 122.820 0.086 0.000 2.125 290 A HA -0.149 4.172 4.320 0.000 0.000 0.219 290 A C 1.742 179.349 177.584 0.038 0.000 1.156 290 A CA 1.108 53.185 52.037 0.067 0.000 0.671 290 A CB -0.746 18.295 19.000 0.069 0.000 0.794 290 A HN 0.671 nan 8.150 nan 0.000 0.459 291 E N -1.721 118.492 120.200 0.022 0.000 2.489 291 E HA 0.251 4.601 4.350 0.000 0.000 0.193 291 E C 1.128 177.726 176.600 -0.004 0.000 1.057 291 E CA 0.289 56.694 56.400 0.008 0.000 0.866 291 E CB -0.016 29.685 29.700 0.001 0.000 0.916 291 E HN 0.712 nan 8.360 nan 0.000 0.500 292 G N 1.820 110.614 108.800 -0.010 0.000 2.157 292 G HA2 -0.188 3.772 3.960 0.000 0.000 0.239 292 G HA3 -0.188 3.772 3.960 0.000 0.000 0.239 292 G C -0.371 174.493 174.900 -0.060 0.000 0.982 292 G CA -0.043 45.041 45.100 -0.027 0.000 0.650 292 G HN 0.174 nan 8.290 nan 0.000 0.527 293 D N 0.227 120.583 120.400 -0.072 0.000 2.256 293 D HA 0.477 5.118 4.640 0.000 0.000 0.250 293 D C 0.548 176.747 176.300 -0.170 0.000 1.093 293 D CA -0.464 53.480 54.000 -0.093 0.000 0.882 293 D CB 1.716 42.476 40.800 -0.068 0.000 1.185 293 D HN 0.162 nan 8.370 nan 0.000 0.437 294 L N 2.640 123.756 121.223 -0.178 0.000 2.410 294 L HA 0.134 4.475 4.340 0.000 0.000 0.273 294 L C -0.712 176.084 176.870 -0.125 0.000 1.152 294 L CA 0.184 54.876 54.840 -0.247 0.000 0.855 294 L CB 0.821 42.672 42.059 -0.346 0.000 1.129 294 L HN 0.106 nan 8.230 nan 0.000 0.463 295 V N 5.837 125.565 119.914 -0.310 0.000 2.487 295 V HA 0.465 4.586 4.120 0.000 0.000 0.298 295 V C 0.043 176.071 176.094 -0.109 0.000 1.028 295 V CA -0.860 61.266 62.300 -0.289 0.000 0.860 295 V CB 1.653 33.055 31.823 -0.702 0.000 0.991 295 V HN 0.738 nan 8.190 nan 0.000 0.427 296 R N 4.285 124.804 120.500 0.032 0.000 2.390 296 R HA 0.519 4.859 4.340 0.000 0.000 0.291 296 R C -0.993 175.363 176.300 0.094 0.000 1.070 296 R CA -0.507 55.647 56.100 0.091 0.000 1.014 296 R CB 0.617 30.933 30.300 0.026 0.000 1.007 296 R HN 0.681 nan 8.270 nan 0.000 0.466 297 L N 6.539 127.843 121.223 0.134 0.000 2.281 297 L HA 0.199 4.539 4.340 0.000 0.000 0.285 297 L C 0.727 177.637 176.870 0.067 0.000 1.074 297 L CA -0.184 54.730 54.840 0.125 0.000 0.817 297 L CB 1.218 43.354 42.059 0.129 0.000 1.168 297 L HN 0.737 nan 8.230 nan 0.000 0.434 298 L N 1.786 123.035 121.223 0.044 0.000 2.749 298 L HA 0.213 4.553 4.340 0.000 0.000 0.242 298 L C 0.570 177.447 176.870 0.012 0.000 1.103 298 L CA 0.162 55.015 54.840 0.023 0.000 0.906 298 L CB 0.710 42.775 42.059 0.010 0.000 1.228 298 L HN 0.736 nan 8.230 nan 0.000 0.517 299 S N -3.024 112.679 115.700 0.005 0.000 2.638 299 S HA 0.299 4.769 4.470 0.000 0.000 0.274 299 S C -0.069 174.516 174.600 -0.025 0.000 1.157 299 S CA -0.750 57.445 58.200 -0.008 0.000 0.826 299 S CB 1.723 64.917 63.200 -0.010 0.000 1.139 299 S HN -0.082 nan 8.310 nan 0.000 0.474 300 D N 1.015 121.397 120.400 -0.031 0.000 2.158 300 D HA -0.134 4.506 4.640 0.000 0.000 0.197 300 D C 1.522 177.783 176.300 -0.066 0.000 0.995 300 D CA 1.736 55.706 54.000 -0.050 0.000 0.846 300 D CB -0.194 40.582 40.800 -0.040 0.000 0.941 300 D HN 0.806 nan 8.370 nan 0.000 0.456 301 E N 0.299 120.470 120.200 -0.049 0.000 2.110 301 E HA -0.174 4.176 4.350 0.000 0.000 0.193 301 E C 1.216 177.777 176.600 -0.065 0.000 0.988 301 E CA 1.030 57.399 56.400 -0.052 0.000 0.804 301 E CB 0.222 29.903 29.700 -0.032 0.000 0.745 301 E HN 0.122 nan 8.360 nan 0.000 0.458 302 D N -0.105 120.267 120.400 -0.047 0.000 2.117 302 D HA -0.140 4.500 4.640 0.000 0.000 0.197 302 D C 2.027 178.243 176.300 -0.141 0.000 0.987 302 D CA 0.860 54.838 54.000 -0.036 0.000 0.829 302 D CB -0.285 40.536 40.800 0.035 0.000 0.961 302 D HN 0.086 nan 8.370 nan 0.000 0.460 303 V N 1.386 121.207 119.914 -0.154 0.000 2.332 303 V HA -0.267 3.853 4.120 0.000 0.000 0.248 303 V C 2.493 178.378 176.094 -0.348 0.000 1.055 303 V CA 1.887 64.026 62.300 -0.268 0.000 1.038 303 V CB -0.829 30.857 31.823 -0.228 0.000 0.651 303 V HN 0.209 nan 8.190 nan 0.000 0.450 304 A N -0.585 122.090 122.820 -0.240 0.000 1.933 304 A HA -0.061 4.259 4.320 0.000 0.000 0.218 304 A C 1.395 178.843 177.584 -0.227 0.000 1.175 304 A CA 1.049 52.956 52.037 -0.217 0.000 0.628 304 A CB -0.391 18.530 19.000 -0.131 0.000 0.814 304 A HN 0.406 nan 8.150 nan 0.000 0.444 308 R N 0.460 120.883 120.500 -0.128 0.000 2.120 308 R HA -0.099 4.241 4.340 0.000 0.000 0.234 308 R C 2.004 178.299 176.300 -0.009 0.000 1.123 308 R CA 1.689 57.760 56.100 -0.048 0.000 0.975 308 R CB 0.036 30.305 30.300 -0.053 0.000 0.866 308 R HN 0.557 nan 8.270 nan 0.000 0.446 309 Q N -1.099 118.685 119.800 -0.028 0.000 2.389 309 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 309 Q C 1.684 177.733 176.000 0.082 0.000 0.944 309 Q CA 0.879 56.700 55.803 0.030 0.000 0.908 309 Q CB 0.481 29.243 28.738 0.040 0.000 1.002 309 Q HN 0.319 nan 8.270 nan 0.000 0.493 310 A N 1.749 124.632 122.820 0.106 0.000 2.016 310 A HA -0.077 4.243 4.320 0.000 0.000 0.217 310 A C 1.381 179.056 177.584 0.152 0.000 1.162 310 A CA 0.135 52.279 52.037 0.178 0.000 0.662 310 A CB -0.288 18.898 19.000 0.309 0.000 0.812 310 A HN 0.321 nan 8.150 nan 0.000 0.450 318 R N 0.439 120.941 120.500 0.004 0.000 3.424 318 R HA -0.210 4.131 4.340 0.000 0.000 0.247 318 R C -0.093 176.214 176.300 0.011 0.000 1.000 318 R CA 0.717 56.817 56.100 0.000 0.000 0.672 318 R CB -1.229 29.117 30.300 0.078 0.000 1.042 318 R HN 0.313 nan 8.270 nan 0.000 0.470 319 L N 0.936 122.130 121.223 -0.048 0.000 2.307 319 L HA 0.389 4.729 4.340 0.000 0.000 0.284 319 L C 0.479 177.244 176.870 -0.176 0.000 1.023 319 L CA -0.892 53.923 54.840 -0.041 0.000 0.810 319 L CB 0.880 42.929 42.059 -0.016 0.000 1.231 319 L HN -0.110 nan 8.230 nan 0.000 0.423 320 F N 4.970 124.793 119.950 -0.211 0.000 2.602 320 F HA 0.044 4.571 4.527 0.001 0.000 0.367 320 F C -0.991 174.615 175.800 -0.322 0.000 1.126 320 F CA -0.726 57.031 58.000 -0.405 0.000 1.321 320 F CB 0.161 38.593 39.000 -0.946 0.000 1.094 320 F HN 0.430 nan 8.300 nan 0.000 0.594 321 P HA -0.102 nan 4.420 nan 0.000 0.222 321 P C -0.219 177.191 177.300 0.183 0.000 1.153 321 P CA 0.916 64.074 63.100 0.096 0.000 0.798 321 P CB 0.035 31.838 31.700 0.171 0.000 0.796 322 W N 1.197 122.613 121.300 0.193 0.000 2.375 322 W HA 0.591 5.251 4.660 0.000 0.000 0.336 322 W C -0.471 176.159 176.519 0.184 0.000 1.160 322 W CA -0.913 56.532 57.345 0.167 0.000 1.266 322 W CB 0.564 30.086 29.460 0.104 0.000 1.195 322 W HN -0.278 nan 8.180 nan 0.000 0.599 323 K N 1.954 122.626 120.400 0.454 0.000 2.316 323 K HA 0.531 4.852 4.320 0.000 0.000 0.251 323 K C -1.300 175.599 176.600 0.500 0.000 0.934 323 K CA -1.212 55.265 56.287 0.318 0.000 0.802 323 K CB 2.718 35.382 32.500 0.274 0.000 1.171 323 K HN 0.241 nan 8.250 nan 0.000 0.426 324 L N 2.939 124.367 121.223 0.342 0.000 2.307 324 L HA 0.284 4.624 4.340 0.000 0.000 0.282 324 L C -0.801 176.266 176.870 0.329 0.000 1.051 324 L CA -0.028 55.060 54.840 0.412 0.000 0.804 324 L CB 0.692 42.948 42.059 0.328 0.000 1.197 324 L HN 0.567 nan 8.230 nan 0.000 0.431 325 H N 6.374 125.644 119.070 0.334 0.000 2.539 325 H HA 0.442 4.998 4.556 0.000 0.000 0.332 325 H C -0.853 174.590 175.328 0.192 0.000 1.031 325 H CA -0.559 55.703 56.048 0.357 0.000 1.206 325 H CB 1.570 31.501 29.762 0.283 0.000 1.446 325 H HN 0.461 nan 8.280 nan 0.000 0.496 326 I N 3.619 124.371 120.570 0.303 0.000 2.362 326 I HA 0.171 4.341 4.170 0.000 0.000 0.289 326 I C 0.181 176.364 176.117 0.110 0.000 0.994 326 I CA -0.514 60.879 61.300 0.154 0.000 1.158 326 I CB 1.673 39.707 38.000 0.056 0.000 1.315 326 I HN 0.514 nan 8.210 nan 0.000 0.451 327 T N 1.654 116.200 114.554 -0.013 0.000 2.876 327 T HA 0.351 4.701 4.350 0.000 0.000 0.289 327 T C -0.541 174.120 174.700 -0.066 0.000 1.014 327 T CA -0.876 61.162 62.100 -0.105 0.000 0.986 327 T CB 1.895 70.611 68.868 -0.254 0.000 1.021 327 T HN 0.571 nan 8.240 nan 0.000 0.458 328 Q N 1.632 121.377 119.800 -0.091 0.000 2.333 328 Q HA 0.027 4.367 4.340 0.000 0.000 0.299 328 Q C 1.585 177.523 176.000 -0.103 0.000 1.067 328 Q CA -0.021 55.736 55.803 -0.078 0.000 0.943 328 Q CB 0.697 29.378 28.738 -0.095 0.000 1.233 328 Q HN 0.877 nan 8.270 nan 0.000 0.401 329 K N 2.336 122.693 120.400 -0.071 0.000 2.283 329 K HA -0.154 4.167 4.320 0.000 0.000 0.202 329 K C 0.381 176.852 176.600 -0.214 0.000 1.048 329 K CA 1.675 57.921 56.287 -0.068 0.000 0.948 329 K CB 0.159 32.657 32.500 -0.003 0.000 0.742 329 K HN 0.646 nan 8.250 nan 0.000 0.458 330 D N 0.343 120.562 120.400 -0.302 0.000 2.342 330 D HA -0.068 4.572 4.640 0.000 0.000 0.221 330 D C -0.244 175.555 176.300 -0.835 0.000 1.101 330 D CA -0.323 53.312 54.000 -0.607 0.000 0.837 330 D CB -0.412 40.252 40.800 -0.225 0.000 0.938 330 D HN 0.068 nan 8.370 nan 0.000 0.508 331 N N 0.880 119.246 118.700 -0.557 0.000 2.555 331 N HA -0.025 4.716 4.740 0.000 0.000 0.244 331 N C -0.603 174.725 175.510 -0.304 0.000 1.114 331 N CA -0.306 52.527 53.050 -0.362 0.000 0.963 331 N CB -0.104 38.250 38.487 -0.222 0.000 1.276 331 N HN 0.021 nan 8.380 nan 0.000 0.510 332 Y N 1.759 122.114 120.300 0.092 0.000 2.500 332 Y HA 0.251 4.801 4.550 0.000 0.000 0.270 332 Y C 1.904 177.878 175.900 0.123 0.000 1.134 332 Y CA -0.018 58.200 58.100 0.197 0.000 1.293 332 Y CB 0.147 38.676 38.460 0.115 0.000 1.063 332 Y HN 0.409 nan 8.280 nan 0.000 0.534 333 R N 0.088 120.650 120.500 0.103 0.000 2.152 333 R HA -0.105 4.235 4.340 0.000 0.000 0.232 333 R C 1.968 178.243 176.300 -0.042 0.000 1.117 333 R CA 1.649 57.771 56.100 0.036 0.000 0.981 333 R CB -0.528 29.773 30.300 0.002 0.000 0.870 333 R HN 0.387 nan 8.270 nan 0.000 0.451 334 V N -2.381 117.420 119.914 -0.188 0.000 3.041 334 V HA -0.041 4.080 4.120 0.000 0.000 0.260 334 V C 0.491 176.340 176.094 -0.407 0.000 1.105 334 V CA 0.579 62.670 62.300 -0.349 0.000 1.125 334 V CB -0.769 30.678 31.823 -0.626 0.000 0.730 334 V HN -0.028 nan 8.190 nan 0.000 0.479 335 Y N 1.221 121.489 120.300 -0.053 0.000 2.299 335 Y HA 0.477 5.028 4.550 0.000 0.000 0.326 335 Y C 0.864 176.739 175.900 -0.042 0.000 1.164 335 Y CA -0.858 57.208 58.100 -0.057 0.000 1.234 335 Y CB 0.358 38.801 38.460 -0.028 0.000 1.219 335 Y HN 0.042 nan 8.280 nan 0.000 0.497 336 N N 2.178 120.930 118.700 0.086 0.000 3.245 336 N HA 0.052 4.792 4.740 0.000 0.000 0.296 336 N C -0.588 174.942 175.510 0.035 0.000 1.254 336 N CA -0.247 52.825 53.050 0.035 0.000 1.190 336 N CB -0.248 38.241 38.487 0.003 0.000 1.460 336 N HN 0.756 nan 8.380 nan 0.000 0.538 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 339 P CB 0.000 31.694 31.700 -0.011 0.000 0.726