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 2i6v_1_A DATA FIRST_RESID 219 DATA SEQUENCE QEIFQYVRLS QVKRDDKVLG YRVSPGKDPV LFESIGLQDG DMAVALNGLD DATA SEQUENCE LTDPNVMNTL FQSMNEMTEM SLTVERDGQQ HDVYIQF 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 219 Q HA 0.000 nan 4.340 nan 0.000 0.214 219 Q C 0.000 175.819 176.000 -0.302 0.000 1.003 219 Q CA 0.000 55.511 55.803 -0.486 0.000 1.022 219 Q CB 0.000 28.035 28.738 -1.172 0.000 1.108 220 E N 1.864 121.913 120.200 -0.252 0.000 2.751 220 E HA 0.311 4.651 4.350 -0.017 0.000 0.219 220 E C 0.854 177.328 176.600 -0.209 0.000 1.060 220 E CA -0.086 56.099 56.400 -0.358 0.000 0.893 220 E CB 0.391 29.690 29.700 -0.668 0.000 1.300 220 E HN 0.464 nan 8.360 nan 0.000 0.433 221 I N 1.323 121.892 120.570 -0.001 0.000 2.315 221 I HA -0.321 3.839 4.170 -0.017 0.000 0.251 221 I C 2.088 178.321 176.117 0.192 0.000 1.125 221 I CA 1.429 62.840 61.300 0.184 0.000 1.392 221 I CB -0.361 37.707 38.000 0.113 0.000 1.065 221 I HN 0.498 nan 8.210 nan 0.000 0.424 222 F N 0.893 120.931 119.950 0.147 0.000 2.408 222 F HA -0.145 4.367 4.527 -0.025 0.000 0.300 222 F C 2.259 178.115 175.800 0.092 0.000 1.090 222 F CA 0.721 58.777 58.000 0.092 0.000 1.427 222 F CB -0.978 38.038 39.000 0.027 0.000 1.070 222 F HN 0.035 nan 8.300 nan 0.000 0.549 223 Q N 0.093 119.706 119.800 -0.311 0.000 2.230 223 Q HA -0.115 4.215 4.340 -0.017 0.000 0.202 223 Q C 1.717 177.618 176.000 -0.164 0.000 0.963 223 Q CA 1.527 57.172 55.803 -0.262 0.000 0.866 223 Q CB -0.561 27.881 28.738 -0.492 0.000 0.931 223 Q HN 0.646 nan 8.270 nan 0.000 0.452 224 Y N -1.142 119.178 120.300 0.034 0.000 2.441 224 Y HA 0.230 4.768 4.550 -0.021 0.000 0.288 224 Y C 0.939 176.973 175.900 0.222 0.000 1.118 224 Y CA -0.043 58.127 58.100 0.115 0.000 1.215 224 Y CB 1.020 39.526 38.460 0.076 0.000 1.118 224 Y HN -0.166 nan 8.280 nan 0.000 0.547 225 V N -0.136 119.977 119.914 0.331 0.000 3.167 225 V HA 0.479 4.589 4.120 -0.017 0.000 0.293 225 V C -1.666 174.534 176.094 0.178 0.000 1.379 225 V CA -1.029 61.443 62.300 0.286 0.000 1.019 225 V CB 2.398 34.393 31.823 0.287 0.000 1.115 225 V HN 0.047 nan 8.190 nan 0.000 0.442 226 R N 3.929 124.502 120.500 0.122 0.000 2.637 226 R HA 0.824 5.154 4.340 -0.017 0.000 0.291 226 R C -1.493 174.868 176.300 0.102 0.000 0.963 226 R CA -0.668 55.486 56.100 0.091 0.000 0.901 226 R CB 2.087 32.412 30.300 0.042 0.000 1.160 226 R HN 0.612 nan 8.270 nan 0.000 0.457 227 L N 1.178 122.459 121.223 0.097 0.000 2.381 227 L HA 0.587 4.917 4.340 -0.017 0.000 0.268 227 L C -0.426 176.548 176.870 0.173 0.000 0.997 227 L CA -0.766 54.158 54.840 0.140 0.000 0.818 227 L CB 2.283 44.392 42.059 0.083 0.000 1.310 227 L HN 0.739 nan 8.230 nan 0.000 0.416 228 S N 0.676 116.507 115.700 0.218 0.000 2.549 228 S HA 0.532 4.992 4.470 -0.017 0.000 0.280 228 S C -0.958 173.738 174.600 0.161 0.000 1.109 228 S CA -1.057 57.251 58.200 0.179 0.000 0.905 228 S CB 1.921 65.175 63.200 0.090 0.000 1.081 228 S HN 0.598 nan 8.310 nan 0.000 0.477 229 Q N 0.852 120.692 119.800 0.066 0.000 2.352 229 Q HA 0.448 4.778 4.340 -0.017 0.000 0.260 229 Q C -0.910 174.999 176.000 -0.152 0.000 0.976 229 Q CA -0.359 55.336 55.803 -0.179 0.000 0.881 229 Q CB 1.012 29.675 28.738 -0.125 0.000 1.235 229 Q HN 0.556 nan 8.270 nan 0.000 0.419 230 V N 3.694 123.465 119.914 -0.239 0.000 2.378 230 V HA 0.323 4.433 4.120 -0.017 0.000 0.288 230 V C -0.288 175.716 176.094 -0.149 0.000 1.016 230 V CA -0.575 61.641 62.300 -0.140 0.000 0.840 230 V CB 1.184 32.944 31.823 -0.105 0.000 0.994 230 V HN 0.641 nan 8.190 nan 0.000 0.431 231 K N 3.777 124.119 120.400 -0.096 0.000 2.328 231 K HA 0.620 4.931 4.320 -0.017 0.000 0.246 231 K C -0.602 175.968 176.600 -0.050 0.000 0.955 231 K CA -1.013 55.227 56.287 -0.079 0.000 0.817 231 K CB 2.885 35.347 32.500 -0.064 0.000 1.208 231 K HN 0.470 nan 8.250 nan 0.000 0.432 232 R N 2.648 123.123 120.500 -0.042 0.000 2.239 232 R HA 0.057 4.387 4.340 -0.017 0.000 0.332 232 R C -0.634 175.653 176.300 -0.022 0.000 0.988 232 R CA 0.206 56.290 56.100 -0.028 0.000 0.859 232 R CB 0.115 30.401 30.300 -0.024 0.000 1.148 232 R HN 0.725 nan 8.270 nan 0.000 0.482 233 D N 2.536 122.925 120.400 -0.018 0.000 4.230 233 D HA -0.298 4.332 4.640 -0.017 0.000 0.138 233 D C 0.037 176.328 176.300 -0.015 0.000 0.772 233 D CA 1.755 55.747 54.000 -0.014 0.000 1.136 233 D CB -0.522 40.272 40.800 -0.010 0.000 0.547 233 D HN 0.662 nan 8.370 nan 0.000 0.537 234 D N 1.089 121.481 120.400 -0.012 0.000 2.398 234 D HA 0.108 4.738 4.640 -0.017 0.000 0.210 234 D C 0.086 176.378 176.300 -0.013 0.000 1.094 234 D CA 0.183 54.177 54.000 -0.010 0.000 0.839 234 D CB 0.265 41.063 40.800 -0.004 0.000 0.963 234 D HN 0.094 nan 8.370 nan 0.000 0.506 235 K N 0.797 121.185 120.400 -0.020 0.000 2.227 235 K HA 0.286 4.596 4.320 -0.017 0.000 0.280 235 K C -0.720 175.853 176.600 -0.045 0.000 1.041 235 K CA -0.508 55.765 56.287 -0.023 0.000 0.905 235 K CB 1.140 33.629 32.500 -0.019 0.000 1.068 235 K HN -0.232 nan 8.250 nan 0.000 0.470 236 V N 6.954 126.835 119.914 -0.054 0.000 2.508 236 V HA 0.039 4.149 4.120 -0.017 0.000 0.281 236 V C 1.223 177.250 176.094 -0.111 0.000 1.041 236 V CA -0.052 62.177 62.300 -0.118 0.000 1.016 236 V CB 0.989 32.734 31.823 -0.131 0.000 0.984 236 V HN 0.845 nan 8.190 nan 0.000 0.478 237 L N 3.724 124.861 121.223 -0.144 0.000 2.470 237 L HA 0.531 4.861 4.340 -0.017 0.000 0.219 237 L C 1.063 177.872 176.870 -0.101 0.000 1.071 237 L CA 0.829 55.612 54.840 -0.095 0.000 0.850 237 L CB 0.188 42.202 42.059 -0.074 0.000 1.040 237 L HN 0.874 nan 8.230 nan 0.000 0.475 238 G N -1.448 107.224 108.800 -0.213 0.000 2.317 238 G HA2 0.278 4.228 3.960 -0.017 0.000 0.293 238 G HA3 0.278 4.228 3.960 -0.017 0.000 0.293 238 G C -2.209 172.449 174.900 -0.403 0.000 1.287 238 G CA -0.661 44.351 45.100 -0.147 0.000 0.850 238 G HN -0.177 nan 8.290 nan 0.000 0.515 239 Y N 0.190 120.504 120.300 0.024 0.000 2.361 239 Y HA 0.633 5.167 4.550 -0.027 0.000 0.337 239 Y C 0.721 176.641 175.900 0.034 0.000 0.965 239 Y CA -0.843 57.277 58.100 0.033 0.000 1.091 239 Y CB 2.058 40.546 38.460 0.046 0.000 1.182 239 Y HN 0.570 nan 8.280 nan 0.000 0.450 240 R N 2.352 122.935 120.500 0.137 0.000 2.489 240 R HA 0.370 4.700 4.340 -0.017 0.000 0.287 240 R C -1.079 175.307 176.300 0.143 0.000 1.053 240 R CA -0.197 55.969 56.100 0.110 0.000 1.036 240 R CB 0.524 30.867 30.300 0.072 0.000 0.966 240 R HN 0.551 nan 8.270 nan 0.000 0.432 241 V N 3.882 123.880 119.914 0.140 0.000 2.465 241 V HA 0.212 4.322 4.120 -0.017 0.000 0.279 241 V C -0.070 176.127 176.094 0.172 0.000 1.045 241 V CA 0.038 62.444 62.300 0.176 0.000 0.938 241 V CB 1.627 33.570 31.823 0.200 0.000 0.986 241 V HN 0.832 nan 8.190 nan 0.000 0.467 242 S N 5.505 121.281 115.700 0.128 0.000 2.599 242 S HA 0.608 5.068 4.470 -0.017 0.000 0.294 242 S C -2.759 171.702 174.600 -0.233 0.000 1.094 242 S CA -1.256 56.941 58.200 -0.006 0.000 0.931 242 S CB 2.178 65.364 63.200 -0.024 0.000 1.093 242 S HN 0.515 nan 8.310 nan 0.000 0.488 243 P HA 0.166 nan 4.420 nan 0.000 0.266 243 P C 0.187 177.203 177.300 -0.473 0.000 1.195 243 P CA 0.190 62.543 63.100 -1.245 0.000 0.768 243 P CB 0.167 31.328 31.700 -0.899 0.000 0.838 244 G N 2.148 110.775 108.800 -0.288 0.000 2.508 244 G HA2 0.066 4.016 3.960 -0.017 0.000 0.278 244 G HA3 0.066 4.016 3.960 -0.017 0.000 0.278 244 G C 0.851 175.730 174.900 -0.034 0.000 1.389 244 G CA -0.376 44.710 45.100 -0.022 0.000 1.050 244 G HN 0.430 nan 8.290 nan 0.000 0.522 245 K N -1.254 119.174 120.400 0.047 0.000 2.155 245 K HA -0.057 4.253 4.320 -0.017 0.000 0.203 245 K C -0.037 176.562 176.600 -0.001 0.000 1.052 245 K CA 0.911 57.226 56.287 0.047 0.000 0.948 245 K CB 0.100 32.690 32.500 0.150 0.000 0.728 245 K HN 0.362 nan 8.250 nan 0.000 0.448 246 D N -0.101 120.282 120.400 -0.028 0.000 2.427 246 D HA 0.158 4.788 4.640 -0.017 0.000 0.226 246 D C -2.132 174.169 176.300 0.002 0.000 1.076 246 D CA -2.600 51.376 54.000 -0.040 0.000 0.849 246 D CB 1.809 42.545 40.800 -0.106 0.000 1.052 246 D HN -0.109 nan 8.370 nan 0.000 0.515 247 P HA -0.131 nan 4.420 nan 0.000 0.218 247 P C 1.573 178.931 177.300 0.097 0.000 1.148 247 P CA 0.446 63.592 63.100 0.077 0.000 0.822 247 P CB 0.492 32.219 31.700 0.046 0.000 0.784 248 V N -0.597 119.340 119.914 0.039 0.000 2.343 248 V HA -0.226 3.884 4.120 -0.017 0.000 0.247 248 V C 2.406 178.519 176.094 0.031 0.000 1.051 248 V CA 1.631 63.947 62.300 0.028 0.000 1.036 248 V CB -1.107 30.715 31.823 -0.000 0.000 0.654 248 V HN 0.087 nan 8.190 nan 0.000 0.451 249 L N -1.546 119.675 121.223 -0.003 0.000 2.044 249 L HA -0.135 4.195 4.340 -0.017 0.000 0.205 249 L C 2.388 179.334 176.870 0.126 0.000 1.075 249 L CA 1.744 56.577 54.840 -0.012 0.000 0.747 249 L CB -0.660 41.219 42.059 -0.300 0.000 0.903 249 L HN 0.320 nan 8.230 nan 0.000 0.435 250 F N 1.173 121.128 119.950 0.008 0.000 2.095 250 F HA -0.231 4.310 4.527 0.023 0.000 0.298 250 F C 2.633 178.460 175.800 0.046 0.000 1.104 250 F CA 1.666 59.694 58.000 0.048 0.000 1.232 250 F CB -0.038 38.983 39.000 0.035 0.000 0.987 250 F HN 0.046 nan 8.300 nan 0.000 0.475 251 E N -0.127 120.150 120.200 0.127 0.000 2.076 251 E HA -0.135 4.205 4.350 -0.017 0.000 0.190 251 E C 2.448 179.041 176.600 -0.012 0.000 0.979 251 E CA 1.333 57.749 56.400 0.028 0.000 0.807 251 E CB -0.801 28.953 29.700 0.090 0.000 0.761 251 E HN 0.507 nan 8.360 nan 0.000 0.454 252 S N 1.461 117.173 115.700 0.020 0.000 2.419 252 S HA -0.106 4.354 4.470 -0.017 0.000 0.233 252 S C 2.141 176.750 174.600 0.016 0.000 1.016 252 S CA 1.037 59.249 58.200 0.020 0.000 0.974 252 S CB -0.708 62.511 63.200 0.032 0.000 0.786 252 S HN 0.442 nan 8.310 nan 0.000 0.492 253 I N -2.398 118.173 120.570 0.001 0.000 3.578 253 I HA 0.475 4.635 4.170 -0.017 0.000 0.295 253 I C 1.433 177.520 176.117 -0.049 0.000 1.280 253 I CA 0.343 61.642 61.300 -0.002 0.000 1.347 253 I CB -0.666 37.339 38.000 0.009 0.000 1.051 253 I HN 0.395 nan 8.210 nan 0.000 0.460 254 G N 2.282 111.018 108.800 -0.106 0.000 2.142 254 G HA2 -0.201 3.749 3.960 -0.017 0.000 0.225 254 G HA3 -0.201 3.749 3.960 -0.017 0.000 0.225 254 G C -0.057 174.739 174.900 -0.172 0.000 1.015 254 G CA 0.020 45.059 45.100 -0.102 0.000 0.716 254 G HN 0.386 nan 8.290 nan 0.000 0.508 255 L N -0.435 120.530 121.223 -0.430 0.000 2.439 255 L HA 0.581 4.911 4.340 -0.017 0.000 0.261 255 L C 0.836 177.362 176.870 -0.573 0.000 1.153 255 L CA -0.290 54.202 54.840 -0.579 0.000 0.808 255 L CB 0.994 42.476 42.059 -0.961 0.000 1.126 255 L HN 0.294 nan 8.230 nan 0.000 0.460 256 Q N 0.451 120.138 119.800 -0.188 0.000 2.372 256 Q HA 0.213 4.543 4.340 -0.017 0.000 0.273 256 Q C -1.394 174.779 176.000 0.289 0.000 1.078 256 Q CA -0.935 54.920 55.803 0.087 0.000 0.806 256 Q CB 2.598 31.374 28.738 0.064 0.000 1.332 256 Q HN 0.494 nan 8.270 nan 0.000 0.435 257 D N 0.093 120.724 120.400 0.385 0.000 2.525 257 D HA 0.171 4.801 4.640 -0.017 0.000 0.235 257 D C 1.044 177.438 176.300 0.157 0.000 1.137 257 D CA 2.349 56.505 54.000 0.261 0.000 0.868 257 D CB 0.354 41.240 40.800 0.143 0.000 1.180 257 D HN 0.720 nan 8.370 nan 0.000 0.465 258 G N 2.859 111.738 108.800 0.131 0.000 2.176 258 G HA2 -0.261 3.689 3.960 -0.017 0.000 0.253 258 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.253 258 G C 0.132 175.081 174.900 0.082 0.000 0.979 258 G CA 0.129 45.283 45.100 0.089 0.000 0.641 258 G HN 0.654 nan 8.290 nan 0.000 0.530 259 D N 0.533 120.991 120.400 0.097 0.000 2.419 259 D HA 0.367 4.997 4.640 -0.017 0.000 0.236 259 D C 1.005 177.341 176.300 0.060 0.000 1.165 259 D CA 0.450 54.489 54.000 0.066 0.000 0.882 259 D CB 0.330 41.159 40.800 0.048 0.000 1.201 259 D HN 0.041 nan 8.370 nan 0.000 0.443 260 M N 1.484 121.106 119.600 0.037 0.000 2.066 260 M HA 0.361 4.831 4.480 -0.017 0.000 0.340 260 M C -0.374 175.947 176.300 0.034 0.000 1.053 260 M CA -0.839 54.485 55.300 0.041 0.000 0.983 260 M CB 0.879 33.494 32.600 0.025 0.000 1.520 260 M HN 0.267 nan 8.290 nan 0.000 0.428 261 A N 3.775 126.641 122.820 0.077 0.000 2.362 261 A HA 0.526 4.836 4.320 -0.017 0.000 0.276 261 A C 0.920 178.567 177.584 0.106 0.000 1.153 261 A CA -0.442 51.636 52.037 0.070 0.000 0.813 261 A CB 0.265 19.325 19.000 0.099 0.000 1.081 261 A HN 0.831 nan 8.150 nan 0.000 0.507 262 V N -0.914 119.028 119.914 0.048 0.000 3.539 262 V HA 0.675 4.785 4.120 -0.017 0.000 0.262 262 V C 0.555 176.674 176.094 0.041 0.000 1.381 262 V CA 0.763 63.096 62.300 0.055 0.000 1.060 262 V CB -0.745 31.089 31.823 0.018 0.000 0.842 262 V HN 1.542 nan 8.190 nan 0.000 0.445 263 A N 0.468 123.291 122.820 0.004 0.000 2.587 263 A HA 0.884 5.194 4.320 -0.017 0.000 0.293 263 A C -1.938 175.625 177.584 -0.035 0.000 1.087 263 A CA -0.574 51.456 52.037 -0.013 0.000 0.692 263 A CB 2.348 21.332 19.000 -0.026 0.000 1.291 263 A HN 0.547 nan 8.150 nan 0.000 0.407 264 L N 1.389 122.587 121.223 -0.042 0.000 2.406 264 L HA 0.576 4.906 4.340 -0.017 0.000 0.272 264 L C -0.228 176.610 176.870 -0.054 0.000 0.980 264 L CA 0.045 54.855 54.840 -0.050 0.000 0.831 264 L CB 0.917 42.952 42.059 -0.040 0.000 1.253 264 L HN 0.747 nan 8.230 nan 0.000 0.406 265 N N 3.989 122.660 118.700 -0.048 0.000 2.708 265 N HA -0.209 4.521 4.740 -0.017 0.000 0.249 265 N C 1.018 176.509 175.510 -0.032 0.000 1.097 265 N CA 1.575 54.605 53.050 -0.034 0.000 0.710 265 N CB -1.285 37.185 38.487 -0.028 0.000 1.032 265 N HN 1.246 nan 8.380 nan 0.000 0.551 266 G N -2.261 106.518 108.800 -0.035 0.000 2.179 266 G HA2 -0.324 3.626 3.960 -0.017 0.000 0.260 266 G HA3 -0.324 3.626 3.960 -0.017 0.000 0.260 266 G C -0.007 174.876 174.900 -0.028 0.000 0.977 266 G CA 0.566 45.650 45.100 -0.027 0.000 0.641 266 G HN 0.438 nan 8.290 nan 0.000 0.533 267 L N 0.727 121.927 121.223 -0.038 0.000 2.334 267 L HA 0.508 4.838 4.340 -0.017 0.000 0.275 267 L C 0.169 177.019 176.870 -0.033 0.000 1.036 267 L CA -1.073 53.742 54.840 -0.042 0.000 0.807 267 L CB 1.256 43.275 42.059 -0.067 0.000 1.231 267 L HN 0.061 nan 8.230 nan 0.000 0.438 268 D N 1.950 122.338 120.400 -0.020 0.000 2.358 268 D HA 0.061 4.691 4.640 -0.017 0.000 0.258 268 D C 0.919 177.231 176.300 0.022 0.000 1.223 268 D CA 0.233 54.236 54.000 0.006 0.000 0.886 268 D CB 1.207 42.012 40.800 0.009 0.000 1.120 268 D HN 0.414 nan 8.370 nan 0.000 0.482 269 L N 2.982 124.243 121.223 0.062 0.000 2.265 269 L HA -0.169 4.161 4.340 -0.017 0.000 0.215 269 L C 2.204 179.210 176.870 0.228 0.000 1.117 269 L CA 1.425 56.333 54.840 0.113 0.000 0.782 269 L CB -0.259 41.909 42.059 0.181 0.000 0.914 269 L HN 0.539 nan 8.230 nan 0.000 0.441 270 T N -5.351 109.313 114.554 0.184 0.000 3.129 270 T HA 0.028 4.369 4.350 -0.017 0.000 0.251 270 T C 0.430 175.185 174.700 0.092 0.000 1.117 270 T CA -0.269 61.927 62.100 0.160 0.000 1.034 270 T CB -0.223 68.689 68.868 0.074 0.000 0.968 270 T HN -0.010 nan 8.240 nan 0.000 0.526 271 D N 3.646 124.084 120.400 0.062 0.000 2.456 271 D HA 0.237 4.867 4.640 -0.017 0.000 0.219 271 D C -1.420 174.895 176.300 0.026 0.000 1.126 271 D CA -2.236 51.782 54.000 0.030 0.000 0.890 271 D CB 1.912 42.713 40.800 0.003 0.000 1.025 271 D HN 0.192 nan 8.370 nan 0.000 0.511 272 P HA -0.122 nan 4.420 nan 0.000 0.218 272 P C 0.903 178.218 177.300 0.026 0.000 1.149 272 P CA 0.808 63.942 63.100 0.058 0.000 0.817 272 P CB 0.758 32.501 31.700 0.073 0.000 0.785 273 N N -0.108 118.599 118.700 0.011 0.000 2.216 273 N HA -0.064 4.666 4.740 -0.017 0.000 0.183 273 N C 1.952 177.443 175.510 -0.032 0.000 1.017 273 N CA 0.836 53.886 53.050 -0.001 0.000 0.861 273 N CB -0.971 37.518 38.487 0.002 0.000 0.986 273 N HN 0.037 nan 8.380 nan 0.000 0.428 274 V N 2.065 121.951 119.914 -0.047 0.000 2.295 274 V HA -0.210 3.900 4.120 -0.017 0.000 0.246 274 V C 2.512 178.506 176.094 -0.167 0.000 1.049 274 V CA 1.305 63.555 62.300 -0.083 0.000 1.024 274 V CB -0.391 31.391 31.823 -0.069 0.000 0.648 274 V HN 0.230 nan 8.190 nan 0.000 0.447 275 M N 0.173 119.654 119.600 -0.199 0.000 2.086 275 M HA -0.177 4.293 4.480 -0.017 0.000 0.261 275 M C 2.159 178.167 176.300 -0.488 0.000 1.067 275 M CA 1.967 56.992 55.300 -0.458 0.000 1.116 275 M CB -1.835 30.595 32.600 -0.282 0.000 1.348 275 M HN 0.500 nan 8.290 nan 0.000 0.407 276 N N 0.163 118.802 118.700 -0.102 0.000 2.061 276 N HA -0.149 4.581 4.740 -0.017 0.000 0.193 276 N C 1.457 176.961 175.510 -0.010 0.000 1.030 276 N CA 2.402 55.481 53.050 0.047 0.000 0.856 276 N CB -0.189 38.336 38.487 0.062 0.000 1.023 276 N HN 0.293 nan 8.380 nan 0.000 0.424 277 T N 0.442 114.956 114.554 -0.068 0.000 2.746 277 T HA -0.103 4.237 4.350 -0.017 0.000 0.267 277 T C 1.764 176.415 174.700 -0.082 0.000 1.039 277 T CA 1.014 63.083 62.100 -0.053 0.000 1.142 277 T CB -0.413 68.423 68.868 -0.052 0.000 0.866 277 T HN 0.174 nan 8.240 nan 0.000 0.444 278 L N 0.657 121.763 121.223 -0.197 0.000 2.012 278 L HA -0.015 4.315 4.340 -0.017 0.000 0.210 278 L C 1.870 178.674 176.870 -0.111 0.000 1.073 278 L CA 1.785 56.495 54.840 -0.216 0.000 0.748 278 L CB -0.867 40.968 42.059 -0.373 0.000 0.891 278 L HN 0.157 nan 8.230 nan 0.000 0.431 279 F N -0.185 119.762 119.950 -0.005 0.000 2.216 279 F HA -0.162 4.356 4.527 -0.015 0.000 0.300 279 F C 2.569 178.361 175.800 -0.013 0.000 1.085 279 F CA 1.023 59.018 58.000 -0.009 0.000 1.326 279 F CB -1.164 37.831 39.000 -0.009 0.000 1.027 279 F HN 0.251 nan 8.300 nan 0.000 0.497 280 Q N -0.455 119.435 119.800 0.150 0.000 2.364 280 Q HA -0.133 4.197 4.340 -0.017 0.000 0.209 280 Q C 2.011 178.043 176.000 0.053 0.000 0.977 280 Q CA 1.532 57.384 55.803 0.082 0.000 0.885 280 Q CB -0.295 28.474 28.738 0.051 0.000 0.941 280 Q HN 0.452 nan 8.270 nan 0.000 0.464 281 S N -1.305 114.425 115.700 0.050 0.000 2.540 281 S HA 0.117 4.577 4.470 -0.017 0.000 0.218 281 S C 1.558 176.180 174.600 0.037 0.000 0.977 281 S CA -0.267 57.952 58.200 0.031 0.000 0.918 281 S CB 0.136 63.347 63.200 0.017 0.000 0.806 281 S HN 0.221 nan 8.310 nan 0.000 0.496 282 M N 3.138 122.772 119.600 0.056 0.000 2.476 282 M HA -0.027 4.443 4.480 -0.017 0.000 0.262 282 M C 1.761 178.035 176.300 -0.043 0.000 1.079 282 M CA 1.067 56.388 55.300 0.036 0.000 1.104 282 M CB -0.272 32.373 32.600 0.075 0.000 1.409 282 M HN 0.573 nan 8.290 nan 0.000 0.467 283 N N -0.266 118.413 118.700 -0.034 0.000 2.520 283 N HA -0.183 4.547 4.740 -0.017 0.000 0.185 283 N C 0.623 176.117 175.510 -0.027 0.000 1.068 283 N CA 1.135 54.155 53.050 -0.051 0.000 0.911 283 N CB -0.304 38.164 38.487 -0.031 0.000 0.961 283 N HN 0.372 nan 8.380 nan 0.000 0.446 284 E N -0.446 119.753 120.200 -0.002 0.000 2.481 284 E HA 0.274 4.614 4.350 -0.017 0.000 0.198 284 E C 0.112 176.734 176.600 0.036 0.000 1.027 284 E CA -0.071 56.337 56.400 0.014 0.000 0.900 284 E CB 0.276 29.985 29.700 0.016 0.000 0.993 284 E HN 0.363 nan 8.360 nan 0.000 0.482 285 M N 0.309 119.938 119.600 0.049 0.000 2.249 285 M HA 0.150 4.620 4.480 -0.017 0.000 0.351 285 M C 0.800 177.215 176.300 0.192 0.000 1.180 285 M CA 0.157 55.531 55.300 0.123 0.000 1.127 285 M CB 1.431 34.143 32.600 0.187 0.000 1.546 285 M HN 0.000 nan 8.290 nan 0.000 0.461 286 T N -1.763 112.910 114.554 0.199 0.000 3.010 286 T HA 0.228 4.569 4.350 -0.017 0.000 0.257 286 T C 0.125 174.947 174.700 0.203 0.000 1.020 286 T CA -0.188 62.044 62.100 0.220 0.000 0.938 286 T CB 0.177 69.112 68.868 0.112 0.000 1.049 286 T HN 0.815 nan 8.240 nan 0.000 0.522 287 E N 0.343 120.623 120.200 0.133 0.000 2.401 287 E HA 0.633 4.973 4.350 -0.017 0.000 0.280 287 E C -1.737 174.795 176.600 -0.115 0.000 1.039 287 E CA -1.217 55.108 56.400 -0.127 0.000 0.814 287 E CB 1.418 31.074 29.700 -0.074 0.000 1.275 287 E HN 0.165 nan 8.360 nan 0.000 0.448 288 M N 1.231 120.666 119.600 -0.274 0.000 2.575 288 M HA 0.408 4.878 4.480 -0.017 0.000 0.284 288 M C -1.105 175.108 176.300 -0.144 0.000 1.253 288 M CA -1.017 54.193 55.300 -0.150 0.000 0.861 288 M CB 2.707 35.220 32.600 -0.145 0.000 1.733 288 M HN 0.721 nan 8.290 nan 0.000 0.462 289 S N 1.680 117.326 115.700 -0.089 0.000 2.482 289 S HA 0.794 5.255 4.470 -0.017 0.000 0.303 289 S C -1.267 173.240 174.600 -0.154 0.000 1.091 289 S CA -0.800 57.321 58.200 -0.132 0.000 1.057 289 S CB 1.822 64.978 63.200 -0.073 0.000 1.031 289 S HN 0.631 nan 8.310 nan 0.000 0.485 290 L N 3.056 124.150 121.223 -0.216 0.000 2.325 290 L HA 0.566 4.896 4.340 -0.017 0.000 0.281 290 L C -0.332 176.400 176.870 -0.231 0.000 1.004 290 L CA 0.099 54.834 54.840 -0.175 0.000 0.823 290 L CB 1.735 43.702 42.059 -0.153 0.000 1.236 290 L HN 0.886 nan 8.230 nan 0.000 0.415 291 T N 5.088 119.538 114.554 -0.173 0.000 2.749 291 T HA 0.564 4.904 4.350 -0.017 0.000 0.295 291 T C -0.216 174.374 174.700 -0.184 0.000 0.936 291 T CA -0.266 61.718 62.100 -0.194 0.000 1.060 291 T CB 0.805 69.603 68.868 -0.115 0.000 0.904 291 T HN 0.539 nan 8.240 nan 0.000 0.500 292 V N 1.196 120.936 119.914 -0.290 0.000 2.960 292 V HA 0.732 4.842 4.120 -0.017 0.000 0.315 292 V C -0.555 175.446 176.094 -0.156 0.000 1.087 292 V CA -1.197 60.977 62.300 -0.210 0.000 0.982 292 V CB 2.122 33.801 31.823 -0.239 0.000 1.039 292 V HN 0.814 nan 8.190 nan 0.000 0.437 293 E N 2.029 122.193 120.200 -0.059 0.000 2.171 293 E HA 0.633 4.973 4.350 -0.017 0.000 0.271 293 E C -0.779 175.834 176.600 0.020 0.000 0.916 293 E CA -0.846 55.548 56.400 -0.009 0.000 0.774 293 E CB 1.521 31.221 29.700 -0.000 0.000 1.128 293 E HN 0.783 nan 8.360 nan 0.000 0.403 294 R N 3.928 124.460 120.500 0.053 0.000 2.515 294 R HA 0.148 4.478 4.340 -0.017 0.000 0.291 294 R C -1.166 175.164 176.300 0.051 0.000 1.046 294 R CA -0.331 55.806 56.100 0.063 0.000 0.914 294 R CB 0.772 31.134 30.300 0.103 0.000 1.191 294 R HN 0.655 nan 8.270 nan 0.000 0.435 295 D N 3.432 123.854 120.400 0.036 0.000 2.751 295 D HA -0.191 4.439 4.640 -0.017 0.000 0.233 295 D C 0.720 177.034 176.300 0.024 0.000 1.149 295 D CA 1.922 55.938 54.000 0.026 0.000 0.682 295 D CB -1.028 39.786 40.800 0.023 0.000 1.068 295 D HN 1.097 nan 8.370 nan 0.000 0.429 296 G N -0.693 108.121 108.800 0.024 0.000 2.179 296 G HA2 -0.346 3.604 3.960 -0.017 0.000 0.260 296 G HA3 -0.346 3.604 3.960 -0.017 0.000 0.260 296 G C 0.165 175.078 174.900 0.023 0.000 0.977 296 G CA 0.678 45.790 45.100 0.019 0.000 0.641 296 G HN 0.516 nan 8.290 nan 0.000 0.533 297 Q N -0.363 119.458 119.800 0.034 0.000 2.345 297 Q HA 0.591 4.921 4.340 -0.017 0.000 0.268 297 Q C -0.291 175.746 176.000 0.061 0.000 1.054 297 Q CA -0.635 55.193 55.803 0.042 0.000 0.835 297 Q CB 1.595 30.360 28.738 0.044 0.000 1.339 297 Q HN 0.464 nan 8.270 nan 0.000 0.447 298 Q N 1.989 121.820 119.800 0.052 0.000 2.245 298 Q HA 0.361 4.691 4.340 -0.017 0.000 0.256 298 Q C -0.781 175.278 176.000 0.097 0.000 0.942 298 Q CA -0.560 55.264 55.803 0.035 0.000 0.896 298 Q CB 1.606 30.342 28.738 -0.004 0.000 1.272 298 Q HN 0.611 nan 8.270 nan 0.000 0.442 299 H N -0.768 118.274 119.070 -0.047 0.000 2.990 299 H HA 0.429 4.974 4.556 -0.017 0.000 0.343 299 H C -1.545 173.704 175.328 -0.131 0.000 1.270 299 H CA -0.970 55.039 56.048 -0.065 0.000 1.118 299 H CB 1.544 31.274 29.762 -0.052 0.000 1.861 299 H HN 0.427 nan 8.280 nan 0.000 0.544 300 D N 1.080 121.377 120.400 -0.173 0.000 2.193 300 D HA 0.371 5.001 4.640 -0.017 0.000 0.244 300 D C -0.206 175.656 176.300 -0.730 0.000 1.064 300 D CA -0.473 53.257 54.000 -0.450 0.000 0.845 300 D CB 2.488 43.056 40.800 -0.387 0.000 1.148 300 D HN 0.266 nan 8.370 nan 0.000 0.464 301 V N 3.135 122.637 119.914 -0.687 0.000 2.427 301 V HA 0.259 4.369 4.120 -0.017 0.000 0.286 301 V C -0.737 174.986 176.094 -0.620 0.000 1.034 301 V CA -0.687 61.281 62.300 -0.553 0.000 0.893 301 V CB 0.716 32.353 31.823 -0.310 0.000 0.982 301 V HN 0.387 nan 8.190 nan 0.000 0.452 302 Y N 4.920 125.175 120.300 -0.075 0.000 2.417 302 Y HA 0.549 5.091 4.550 -0.014 0.000 0.336 302 Y C 0.244 176.047 175.900 -0.162 0.000 0.961 302 Y CA -0.519 57.515 58.100 -0.109 0.000 1.215 302 Y CB 0.775 39.191 38.460 -0.072 0.000 1.120 302 Y HN 0.434 nan 8.280 nan 0.000 0.499 303 I N 3.673 124.130 120.570 -0.188 0.000 2.325 303 I HA 0.152 4.312 4.170 -0.017 0.000 0.291 303 I C -0.236 175.579 176.117 -0.503 0.000 1.019 303 I CA -0.558 60.486 61.300 -0.427 0.000 1.302 303 I CB 1.153 38.696 38.000 -0.761 0.000 1.401 303 I HN 0.506 nan 8.210 nan 0.000 0.485 304 Q N 7.028 126.647 119.800 -0.301 0.000 2.314 304 Q HA 0.456 4.786 4.340 -0.017 0.000 0.259 304 Q C -1.348 174.579 176.000 -0.122 0.000 0.951 304 Q CA -0.043 55.652 55.803 -0.180 0.000 0.909 304 Q CB 0.858 29.591 28.738 -0.008 0.000 1.236 304 Q HN 0.418 nan 8.270 nan 0.000 0.444 305 F N 0.000 119.968 119.950 0.030 0.000 2.286 305 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 305 F CA 0.000 58.039 58.000 0.066 0.000 1.383 305 F CB 0.000 39.005 39.000 0.009 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574