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 1bft_1_B DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RNSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE D 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.690 174.700 -0.016 0.000 1.109 191 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 191 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 192 A N 2.050 124.863 122.820 -0.012 0.000 3.941 192 A HA -0.441 nan 4.320 nan 0.000 0.355 192 A C 0.574 178.152 177.584 -0.009 0.000 1.675 192 A CA 2.755 54.786 52.037 -0.010 0.000 0.874 192 A CB -1.754 17.239 19.000 -0.013 0.000 1.486 192 A HN 0.555 8.699 8.150 -0.010 0.000 0.583 193 E N 0.210 120.403 120.200 -0.012 0.000 2.122 193 E HA -0.065 nan 4.350 nan 0.000 0.190 193 E C 0.587 177.181 176.600 -0.010 0.000 0.977 193 E CA 0.734 57.128 56.400 -0.010 0.000 0.820 193 E CB 0.649 30.342 29.700 -0.012 0.000 0.770 193 E HN 0.136 8.475 8.360 -0.015 0.013 0.462 194 L N 2.555 123.769 121.223 -0.015 0.000 2.325 194 L HA -0.005 nan 4.340 nan 0.000 0.284 194 L C -1.677 175.185 176.870 -0.012 0.000 1.089 194 L CA -0.384 54.447 54.840 -0.016 0.000 0.836 194 L CB -0.661 41.383 42.059 -0.026 0.000 1.184 194 L HN -0.465 7.754 8.230 -0.018 0.000 0.444 195 K N 4.189 124.585 120.400 -0.006 0.000 2.541 195 K HA 0.322 nan 4.320 nan 0.000 0.250 195 K C -1.771 174.832 176.600 0.006 0.000 0.950 195 K CA -1.119 55.168 56.287 -0.000 0.000 0.805 195 K CB 3.081 35.582 32.500 0.003 0.000 1.166 195 K HN -0.097 8.150 8.250 -0.005 0.000 0.430 196 I N 5.656 126.231 120.570 0.009 0.000 2.337 196 I HA -0.051 nan 4.170 nan 0.000 0.291 196 I C -0.107 176.026 176.117 0.027 0.000 1.046 196 I CA 0.462 61.775 61.300 0.021 0.000 1.324 196 I CB -0.203 37.813 38.000 0.026 0.000 1.409 196 I HN 0.553 8.766 8.210 0.005 0.000 0.494 197 C N 7.882 127.201 119.300 0.032 0.000 2.507 197 C HA 0.003 nan 4.460 nan 0.000 0.280 197 C C -0.205 174.806 174.990 0.036 0.000 1.345 197 C CA 0.082 59.119 59.018 0.031 0.000 1.736 197 C CB 0.618 28.376 27.740 0.030 0.000 2.060 197 C HN 0.864 9.008 8.230 0.033 0.107 0.498 198 R N -2.239 118.290 120.500 0.048 0.000 2.709 198 R HA 0.198 nan 4.340 nan 0.000 0.270 198 R C -2.889 173.455 176.300 0.073 0.000 1.038 198 R CA 0.135 56.266 56.100 0.052 0.000 0.872 198 R CB 2.882 33.206 30.300 0.041 0.000 1.259 198 R HN -0.521 7.781 8.270 0.054 0.000 0.473 199 V N -2.729 117.231 119.914 0.077 0.000 3.102 199 V HA 0.656 nan 4.120 nan 0.000 0.312 199 V C -1.211 174.930 176.094 0.078 0.000 1.135 199 V CA -2.902 59.458 62.300 0.098 0.000 1.022 199 V CB 3.728 35.626 31.823 0.126 0.000 1.056 199 V HN 0.282 8.509 8.190 0.063 0.000 0.436 200 N N 1.105 119.857 118.700 0.088 0.000 2.376 200 N HA -0.148 nan 4.740 nan 0.000 0.177 200 N C -0.482 175.047 175.510 0.032 0.000 1.024 200 N CA 0.972 54.042 53.050 0.034 0.000 0.893 200 N CB 0.653 39.147 38.487 0.012 0.000 0.980 200 N HN 0.447 8.898 8.380 0.118 0.000 0.439 201 R N -3.745 116.798 120.500 0.071 0.000 2.663 201 R HA 0.207 nan 4.340 nan 0.000 0.267 201 R C -2.129 174.248 176.300 0.128 0.000 1.038 201 R CA -0.635 55.502 56.100 0.062 0.000 0.886 201 R CB 1.935 32.262 30.300 0.045 0.000 1.249 201 R HN -0.405 7.904 8.270 0.103 0.023 0.463 202 N N -0.756 117.956 118.700 0.021 0.000 2.365 202 N HA 0.117 nan 4.740 nan 0.000 0.257 202 N C -2.058 173.128 175.510 -0.539 0.000 1.287 202 N CA -0.625 52.420 53.050 -0.007 0.000 0.882 202 N CB 1.130 39.645 38.487 0.045 0.000 1.250 202 N HN 0.409 8.765 8.380 -0.041 0.000 0.507 203 S N -2.421 112.895 115.700 -0.640 0.000 2.627 203 S HA 0.614 nan 4.470 nan 0.000 0.283 203 S C -2.146 172.037 174.600 -0.695 0.000 1.127 203 S CA -1.363 56.369 58.200 -0.780 0.000 0.863 203 S CB 2.106 65.097 63.200 -0.347 0.000 1.121 203 S HN -0.511 7.598 8.310 -0.334 0.000 0.479 204 G N -0.299 108.177 108.800 -0.539 0.000 2.411 204 G HA2 0.090 nan 3.960 nan 0.000 0.295 204 G HA3 0.090 nan 3.960 nan 0.000 0.295 204 G C -2.740 172.175 174.900 0.026 0.000 1.542 204 G CA 0.435 45.457 45.100 -0.130 0.000 0.814 204 G HN 0.552 8.512 8.290 -0.550 0.000 0.557 205 S N -0.173 115.596 115.700 0.116 0.000 2.568 205 S HA 0.211 nan 4.470 nan 0.000 0.282 205 S C 2.104 176.909 174.600 0.343 0.000 1.338 205 S CA -0.533 57.764 58.200 0.161 0.000 1.045 205 S CB 1.203 64.467 63.200 0.107 0.000 0.873 205 S HN -0.205 8.353 8.310 0.096 -0.190 0.516 206 C N 4.596 124.033 119.300 0.229 0.000 2.472 206 C HA 0.063 nan 4.460 nan 0.000 0.278 206 C C 1.663 176.674 174.990 0.034 0.000 1.447 206 C CA 0.131 59.221 59.018 0.120 0.000 1.773 206 C CB -1.690 26.079 27.740 0.050 0.000 1.793 206 C HN 0.811 9.125 8.230 0.140 0.000 0.544 207 L N -0.977 120.295 121.223 0.082 0.000 2.554 207 L HA -0.096 nan 4.340 nan 0.000 0.226 207 L C 0.797 177.714 176.870 0.080 0.000 1.137 207 L CA 0.287 55.156 54.840 0.048 0.000 0.863 207 L CB -0.482 41.602 42.059 0.042 0.000 0.985 207 L HN -0.219 8.021 8.230 0.107 0.054 0.451 208 G N -1.749 107.150 108.800 0.164 0.000 2.750 208 G HA2 -0.346 nan 3.960 nan 0.000 0.228 208 G HA3 -0.346 nan 3.960 nan 0.000 0.228 208 G C 0.315 175.289 174.900 0.123 0.000 1.367 208 G CA -0.551 44.658 45.100 0.181 0.000 0.871 208 G HN -0.534 7.729 8.290 0.237 0.169 0.560 209 G N -0.621 108.241 108.800 0.104 0.000 2.136 209 G HA2 -0.466 nan 3.960 nan 0.000 0.242 209 G HA3 -0.466 nan 3.960 nan 0.000 0.242 209 G C -0.668 174.275 174.900 0.072 0.000 0.989 209 G CA 0.063 45.211 45.100 0.081 0.000 0.682 209 G HN 0.343 8.592 8.290 0.108 0.106 0.522 210 D N 1.304 121.751 120.400 0.078 0.000 2.225 210 D HA 0.151 nan 4.640 nan 0.000 0.248 210 D C -1.274 175.036 176.300 0.015 0.000 1.096 210 D CA -0.369 53.669 54.000 0.064 0.000 0.863 210 D CB 1.496 42.359 40.800 0.105 0.000 1.156 210 D HN -0.522 7.903 8.370 0.092 0.000 0.450 211 E N 3.580 123.787 120.200 0.012 0.000 2.344 211 E HA 0.243 nan 4.350 nan 0.000 0.270 211 E C -0.902 175.651 176.600 -0.077 0.000 1.021 211 E CA 0.227 56.606 56.400 -0.034 0.000 0.887 211 E CB 0.515 30.248 29.700 0.056 0.000 0.997 211 E HN 0.344 8.727 8.360 0.038 0.000 0.429 212 I N 6.092 126.452 120.570 -0.351 0.000 2.466 212 I HA 0.192 nan 4.170 nan 0.000 0.289 212 I C -1.638 174.205 176.117 -0.457 0.000 1.026 212 I CA -1.660 59.397 61.300 -0.404 0.000 1.078 212 I CB 2.506 40.008 38.000 -0.829 0.000 1.249 212 I HN 0.822 8.712 8.210 -0.534 0.000 0.429 213 F N 6.418 126.217 119.950 -0.252 0.000 2.391 213 F HA 0.456 nan 4.527 nan 0.000 0.359 213 F C -1.530 174.219 175.800 -0.086 0.000 1.122 213 F CA -0.896 57.012 58.000 -0.153 0.000 1.120 213 F CB 0.974 39.917 39.000 -0.094 0.000 1.142 213 F HN 0.133 8.899 8.300 0.227 -0.329 0.483 214 L N 4.464 125.714 121.223 0.044 0.000 2.316 214 L HA 0.632 nan 4.340 nan 0.000 0.280 214 L C -1.975 174.943 176.870 0.080 0.000 1.006 214 L CA -1.392 53.511 54.840 0.104 0.000 0.836 214 L CB 2.262 44.447 42.059 0.211 0.000 1.221 214 L HN 0.880 9.070 8.230 -0.066 0.000 0.418 215 L N 5.866 127.141 121.223 0.086 0.000 2.312 215 L HA 0.588 nan 4.340 nan 0.000 0.281 215 L C -1.219 175.681 176.870 0.051 0.000 1.070 215 L CA -0.632 54.252 54.840 0.072 0.000 0.805 215 L CB 0.691 42.793 42.059 0.072 0.000 1.174 215 L HN 0.905 9.083 8.230 0.091 0.108 0.434 216 C N 0.832 120.156 119.300 0.039 0.000 3.336 216 C HA 0.602 nan 4.460 nan 0.000 0.339 216 C C -0.973 174.029 174.990 0.021 0.000 1.468 216 C CA -2.575 56.458 59.018 0.025 0.000 1.287 216 C CB 3.040 30.788 27.740 0.013 0.000 1.682 216 C HN 0.367 8.518 8.230 0.044 0.106 0.451 217 D N 1.191 121.598 120.400 0.013 0.000 2.411 217 D HA 0.102 nan 4.640 nan 0.000 0.251 217 D C 0.265 176.568 176.300 0.006 0.000 1.201 217 D CA -0.381 53.625 54.000 0.010 0.000 0.996 217 D CB 0.880 41.684 40.800 0.006 0.000 1.101 217 D HN 0.064 8.440 8.370 0.010 0.000 0.504 218 K N -0.608 119.794 120.400 0.004 0.000 2.473 218 K HA -0.201 nan 4.320 nan 0.000 0.277 218 K C -0.460 176.140 176.600 0.001 0.000 1.052 218 K CA 1.113 57.401 56.287 0.001 0.000 1.114 218 K CB -0.372 32.128 32.500 -0.001 0.000 0.869 218 K HN 0.064 8.316 8.250 0.004 0.000 0.481 219 V N -1.332 118.583 119.914 0.002 0.000 3.113 219 V HA 0.447 nan 4.120 nan 0.000 0.316 219 V C -1.901 174.200 176.094 0.011 0.000 1.125 219 V CA -3.494 58.809 62.300 0.006 0.000 1.026 219 V CB 3.195 35.023 31.823 0.008 0.000 1.080 219 V HN 0.337 8.528 8.190 0.002 0.000 0.444 220 Q N 0.821 120.631 119.800 0.018 0.000 2.348 220 Q HA 0.339 nan 4.340 nan 0.000 0.265 220 Q C 0.924 176.948 176.000 0.041 0.000 0.998 220 Q CA -1.606 54.209 55.803 0.020 0.000 0.831 220 Q CB 1.585 30.331 28.738 0.013 0.000 1.251 220 Q HN 0.382 8.663 8.270 0.019 0.000 0.456 221 K N 6.046 126.476 120.400 0.050 0.000 2.173 221 K HA -0.448 nan 4.320 nan 0.000 0.207 221 K C 1.255 177.903 176.600 0.080 0.000 1.046 221 K CA 3.114 59.454 56.287 0.089 0.000 0.929 221 K CB -0.493 32.056 32.500 0.081 0.000 0.720 221 K HN 0.717 8.988 8.250 0.036 0.000 0.453 222 E N -1.672 118.554 120.200 0.043 0.000 2.347 222 E HA -0.118 nan 4.350 nan 0.000 0.196 222 E C 0.417 177.028 176.600 0.018 0.000 1.008 222 E CA 1.917 58.331 56.400 0.023 0.000 0.852 222 E CB -0.071 29.636 29.700 0.012 0.000 0.783 222 E HN -0.014 8.340 8.360 0.035 0.027 0.505 223 D N -1.361 119.056 120.400 0.028 0.000 2.861 223 D HA 0.231 nan 4.640 nan 0.000 0.357 223 D C -1.770 174.551 176.300 0.035 0.000 1.250 223 D CA -0.486 53.526 54.000 0.020 0.000 0.802 223 D CB 0.476 41.282 40.800 0.008 0.000 1.141 223 D HN -0.172 8.036 8.370 0.037 0.184 0.489 224 I N -1.800 118.809 120.570 0.066 0.000 2.841 224 I HA 0.429 nan 4.170 nan 0.000 0.298 224 I C -2.221 173.997 176.117 0.168 0.000 1.304 224 I CA -0.745 60.617 61.300 0.102 0.000 1.019 224 I CB 4.390 42.457 38.000 0.111 0.000 1.282 224 I HN -0.652 7.596 8.210 0.064 0.000 0.432 225 E N 4.913 125.214 120.200 0.167 0.000 2.413 225 E HA 0.421 nan 4.350 nan 0.000 0.277 225 E C -2.301 174.383 176.600 0.141 0.000 0.958 225 E CA -1.801 54.718 56.400 0.199 0.000 0.779 225 E CB 5.215 35.020 29.700 0.174 0.000 1.278 225 E HN 0.443 8.867 8.360 0.108 0.000 0.456 226 V N 1.204 121.154 119.914 0.060 0.000 2.350 226 V HA 0.607 nan 4.120 nan 0.000 0.285 226 V C -1.313 174.693 176.094 -0.147 0.000 1.014 226 V CA -0.689 61.488 62.300 -0.205 0.000 0.831 226 V CB 0.667 32.014 31.823 -0.793 0.000 1.000 226 V HN 0.619 8.874 8.190 0.108 0.000 0.433 227 Y N 7.351 127.478 120.300 -0.288 0.000 2.361 227 Y HA 0.582 nan 4.550 nan 0.000 0.332 227 Y C -1.335 174.320 175.900 -0.409 0.000 1.101 227 Y CA -1.467 56.497 58.100 -0.228 0.000 1.137 227 Y CB 3.138 41.501 38.460 -0.161 0.000 1.207 227 Y HN 1.025 9.315 8.280 0.016 0.000 0.463 228 F N 3.013 122.950 119.950 -0.022 0.000 2.467 228 F HA 0.507 nan 4.527 nan 0.000 0.336 228 F C -1.235 174.584 175.800 0.031 0.000 1.123 228 F CA -0.892 57.178 58.000 0.118 0.000 0.964 228 F CB 2.632 41.816 39.000 0.306 0.000 1.136 228 F HN 0.788 9.069 8.300 -0.032 0.000 0.447 229 T N 5.621 120.379 114.554 0.340 0.000 2.893 229 T HA 0.760 nan 4.350 nan 0.000 0.293 229 T C -1.715 173.247 174.700 0.437 0.000 1.027 229 T CA -1.134 61.137 62.100 0.286 0.000 0.988 229 T CB 3.137 72.113 68.868 0.179 0.000 1.043 229 T HN 0.935 9.286 8.240 0.361 0.106 0.461 230 G N 0.628 109.712 108.800 0.472 0.000 2.645 230 G HA2 0.577 nan 3.960 nan 0.000 0.292 230 G HA3 0.577 nan 3.960 nan 0.000 0.292 230 G C -3.539 171.566 174.900 0.343 0.000 1.415 230 G CA -0.981 44.379 45.100 0.434 0.000 0.785 230 G HN 0.260 8.798 8.290 0.413 0.000 0.483 231 P HA -0.035 nan 4.420 nan 0.000 0.262 231 P C 0.338 177.776 177.300 0.230 0.000 1.199 231 P CA 0.907 64.126 63.100 0.198 0.000 0.763 231 P CB -0.098 31.695 31.700 0.156 0.000 0.790 232 G N 2.532 111.443 108.800 0.186 0.000 2.175 232 G HA2 -0.271 nan 3.960 nan 0.000 0.265 232 G HA3 -0.271 nan 3.960 nan 0.000 0.265 232 G C -1.043 174.015 174.900 0.264 0.000 0.979 232 G CA -0.141 45.066 45.100 0.178 0.000 0.663 232 G HN 0.442 8.822 8.290 0.150 0.000 0.533 233 W N -0.345 121.009 121.300 0.090 0.000 3.167 233 W HA 0.251 nan 4.660 nan 0.000 0.324 233 W C -3.035 173.568 176.519 0.141 0.000 1.230 233 W CA -0.209 57.186 57.345 0.084 0.000 1.184 233 W CB 2.714 32.220 29.460 0.078 0.000 1.414 233 W HN -0.569 7.775 8.180 0.357 0.049 0.551 234 E N 3.968 123.500 120.200 -1.113 0.000 2.597 234 E HA 0.358 nan 4.350 nan 0.000 0.310 234 E C -2.670 173.226 176.600 -1.173 0.000 0.970 234 E CA -0.217 55.591 56.400 -0.986 0.000 0.819 234 E CB 2.835 32.365 29.700 -0.284 0.000 1.267 234 E HN -0.172 7.278 8.360 -1.518 0.000 0.411 235 A N 4.531 126.707 122.820 -1.073 0.000 2.609 235 A HA 0.446 nan 4.320 nan 0.000 0.291 235 A C -2.584 174.748 177.584 -0.419 0.000 1.096 235 A CA -0.567 51.108 52.037 -0.604 0.000 0.684 235 A CB 4.078 22.904 19.000 -0.290 0.000 1.282 235 A HN 0.834 8.400 8.150 -0.973 0.000 0.412 236 R N -0.306 119.981 120.500 -0.355 0.000 2.668 236 R HA 0.666 nan 4.340 nan 0.000 0.279 236 R C -0.005 176.308 176.300 0.022 0.000 0.976 236 R CA -1.449 54.495 56.100 -0.260 0.000 0.978 236 R CB 2.269 32.338 30.300 -0.385 0.000 1.133 236 R HN 0.118 8.202 8.270 -0.309 0.000 0.484 237 G N -0.251 108.616 108.800 0.111 0.000 2.503 237 G HA2 0.105 nan 3.960 nan 0.000 0.257 237 G HA3 0.105 nan 3.960 nan 0.000 0.257 237 G C -1.034 173.977 174.900 0.185 0.000 1.214 237 G CA -0.231 45.022 45.100 0.255 0.000 0.839 237 G HN 0.416 8.713 8.290 0.012 0.000 0.559 238 S N 2.515 118.382 115.700 0.280 0.000 2.457 238 S HA 0.500 nan 4.470 nan 0.000 0.289 238 S C -1.280 173.517 174.600 0.329 0.000 1.163 238 S CA -0.832 57.452 58.200 0.141 0.000 1.078 238 S CB 1.032 64.288 63.200 0.093 0.000 0.987 238 S HN 0.195 8.717 8.310 0.353 0.000 0.482 239 F N -1.042 118.954 119.950 0.076 0.000 2.770 239 F HA 0.433 nan 4.527 nan 0.000 0.313 239 F C -2.303 173.518 175.800 0.034 0.000 1.154 239 F CA -1.266 56.781 58.000 0.079 0.000 0.923 239 F CB 1.905 40.985 39.000 0.134 0.000 1.301 239 F HN -0.220 7.849 8.300 -0.386 0.000 0.449 240 S N 0.055 115.854 115.700 0.165 0.000 2.747 240 S HA 0.337 nan 4.470 nan 0.000 0.300 240 S C 0.364 175.071 174.600 0.179 0.000 1.121 240 S CA -1.765 56.464 58.200 0.047 0.000 0.995 240 S CB 2.160 65.387 63.200 0.045 0.000 1.113 240 S HN 0.467 9.296 8.310 0.267 -0.359 0.547 241 Q N 0.969 120.823 119.800 0.089 0.000 2.181 241 Q HA -0.285 nan 4.340 nan 0.000 0.205 241 Q C 2.010 178.086 176.000 0.127 0.000 0.980 241 Q CA 3.070 58.943 55.803 0.117 0.000 0.862 241 Q CB -0.440 28.331 28.738 0.055 0.000 0.905 241 Q HN 0.692 8.977 8.270 0.025 0.000 0.429 242 A N -1.775 121.109 122.820 0.107 0.000 2.015 242 A HA -0.135 nan 4.320 nan 0.000 0.219 242 A C 0.688 178.340 177.584 0.113 0.000 1.163 242 A CA 2.290 54.383 52.037 0.093 0.000 0.646 242 A CB -0.918 18.125 19.000 0.073 0.000 0.806 242 A HN -0.075 8.102 8.150 0.091 0.028 0.448 243 D N -3.892 116.605 120.400 0.163 0.000 2.347 243 D HA 0.056 nan 4.640 nan 0.000 0.215 243 D C -0.398 175.944 176.300 0.069 0.000 0.976 243 D CA 1.382 55.464 54.000 0.137 0.000 0.884 243 D CB 0.624 41.574 40.800 0.250 0.000 0.915 243 D HN -0.404 7.910 8.370 0.214 0.185 0.526 244 V N -0.418 119.558 119.914 0.105 0.000 2.408 244 V HA 0.028 nan 4.120 nan 0.000 0.267 244 V C -1.052 175.089 176.094 0.078 0.000 1.047 244 V CA -0.709 61.623 62.300 0.053 0.000 0.937 244 V CB -0.807 31.064 31.823 0.080 0.000 0.999 244 V HN -0.789 7.321 8.190 0.151 0.171 0.472 245 H N 9.408 128.468 119.070 -0.016 0.000 2.640 245 H HA 0.219 nan 4.556 nan 0.000 0.297 245 H C 0.059 175.393 175.328 0.011 0.000 1.073 245 H CA -0.356 55.694 56.048 0.004 0.000 1.305 245 H CB 0.983 30.750 29.762 0.009 0.000 1.404 245 H HN 0.705 8.938 8.280 0.123 0.120 0.459 246 R N 6.183 126.432 120.500 -0.418 0.000 3.847 246 R HA -0.408 nan 4.340 nan 0.000 0.304 246 R C -0.976 175.255 176.300 -0.114 0.000 1.203 246 R CA 1.210 57.131 56.100 -0.298 0.000 0.835 246 R CB -2.957 27.113 30.300 -0.383 0.000 1.253 246 R HN 1.102 9.142 8.270 -0.385 0.000 0.516 247 Q N -9.430 110.334 119.800 -0.059 0.000 2.342 247 Q HA -0.357 nan 4.340 nan 0.000 0.196 247 Q C -0.391 175.608 176.000 -0.002 0.000 0.629 247 Q CA 1.835 57.627 55.803 -0.019 0.000 1.365 247 Q CB -1.362 27.364 28.738 -0.020 0.000 1.406 247 Q HN 0.397 8.593 8.270 -0.057 0.040 0.840 248 V N -10.045 109.877 119.914 0.012 0.000 3.111 248 V HA 0.395 nan 4.120 nan 0.000 0.343 248 V C -2.244 173.887 176.094 0.061 0.000 1.417 248 V CA -1.612 60.708 62.300 0.033 0.000 1.142 248 V CB 0.078 31.922 31.823 0.036 0.000 1.114 248 V HN -0.266 7.864 8.190 0.008 0.065 0.520 249 A N -0.544 122.313 122.820 0.062 0.000 2.577 249 A HA 0.757 nan 4.320 nan 0.000 0.297 249 A C -2.559 175.016 177.584 -0.014 0.000 1.060 249 A CA 0.090 52.163 52.037 0.060 0.000 0.697 249 A CB 2.978 22.063 19.000 0.140 0.000 1.281 249 A HN -0.841 7.335 8.150 0.044 0.000 0.402 250 I N 1.595 122.113 120.570 -0.087 0.000 2.533 250 I HA 0.497 nan 4.170 nan 0.000 0.290 250 I C -1.683 174.285 176.117 -0.249 0.000 1.056 250 I CA -0.969 60.198 61.300 -0.222 0.000 1.057 250 I CB 3.670 41.444 38.000 -0.377 0.000 1.240 250 I HN 0.701 8.777 8.210 -0.046 0.106 0.423 251 V N 6.837 126.556 119.914 -0.325 0.000 2.378 251 V HA 0.701 nan 4.120 nan 0.000 0.288 251 V C -1.793 174.211 176.094 -0.150 0.000 1.016 251 V CA -1.327 60.669 62.300 -0.508 0.000 0.840 251 V CB -0.109 31.254 31.823 -0.766 0.000 0.994 251 V HN -0.023 8.011 8.190 -0.261 0.000 0.431 252 F N 3.768 123.607 119.950 -0.185 0.000 2.715 252 F HA 0.763 nan 4.527 nan 0.000 0.318 252 F C -2.485 173.354 175.800 0.066 0.000 1.141 252 F CA -2.571 55.459 58.000 0.051 0.000 0.950 252 F CB 2.499 41.622 39.000 0.204 0.000 1.374 252 F HN 0.277 8.087 8.300 -0.817 0.000 0.477 253 R N -1.139 119.559 120.500 0.330 0.000 2.460 253 R HA 0.655 nan 4.340 nan 0.000 0.303 253 R C 0.094 176.576 176.300 0.303 0.000 0.968 253 R CA -2.488 53.721 56.100 0.182 0.000 0.889 253 R CB 1.660 32.044 30.300 0.139 0.000 1.123 253 R HN 0.485 9.035 8.270 0.466 0.000 0.455 254 T N 2.367 117.006 114.554 0.143 0.000 2.930 254 T HA 0.290 nan 4.350 nan 0.000 0.306 254 T C -0.935 173.791 174.700 0.042 0.000 1.045 254 T CA -1.741 60.339 62.100 -0.033 0.000 1.134 254 T CB -0.620 68.092 68.868 -0.260 0.000 0.961 254 T HN 0.258 8.534 8.240 0.061 0.000 0.545 255 P HA 0.468 nan 4.420 nan 0.000 0.278 255 P C -2.485 174.906 177.300 0.152 0.000 1.258 255 P CA -2.706 60.461 63.100 0.111 0.000 0.811 255 P CB -0.621 31.158 31.700 0.133 0.000 1.063 256 P HA 0.035 nan 4.420 nan 0.000 0.271 256 P C -1.665 175.552 177.300 -0.137 0.000 1.218 256 P CA -0.264 62.840 63.100 0.006 0.000 0.780 256 P CB 0.592 32.289 31.700 -0.006 0.000 0.901 257 Y N 5.185 125.075 120.300 -0.683 0.000 2.330 257 Y HA -0.264 nan 4.550 nan 0.000 0.341 257 Y C 0.506 175.967 175.900 -0.732 0.000 1.278 257 Y CA -0.019 57.345 58.100 -1.227 0.000 1.453 257 Y CB 0.838 38.350 38.460 -1.580 0.000 1.342 257 Y HN 0.027 7.949 8.280 -0.391 0.124 0.590 258 A N 4.659 126.177 122.820 -2.171 0.000 2.125 258 A HA -0.190 nan 4.320 nan 0.000 0.219 258 A C -1.141 175.973 177.584 -0.783 0.000 1.156 258 A CA 1.977 53.323 52.037 -1.151 0.000 0.671 258 A CB -0.139 18.241 19.000 -1.033 0.000 0.794 258 A HN 0.294 6.129 8.150 -3.859 0.000 0.459 259 D N -4.028 115.851 120.400 -0.867 0.000 2.505 259 D HA 0.260 nan 4.640 nan 0.000 0.250 259 D C -1.534 174.685 176.300 -0.135 0.000 1.164 259 D CA -3.077 50.733 54.000 -0.316 0.000 0.870 259 D CB 2.002 42.718 40.800 -0.140 0.000 1.160 259 D HN -0.629 6.841 8.370 -1.391 0.065 0.549 260 P HA 0.115 nan 4.420 nan 0.000 0.245 260 P C -0.385 176.900 177.300 -0.025 0.000 1.203 260 P CA 0.339 63.405 63.100 -0.056 0.000 0.792 260 P CB 0.951 32.617 31.700 -0.056 0.000 0.997 261 S N -1.015 114.669 115.700 -0.026 0.000 2.489 261 S HA 0.142 nan 4.470 nan 0.000 0.237 261 S C -0.115 174.484 174.600 -0.001 0.000 1.220 261 S CA -1.023 57.169 58.200 -0.013 0.000 1.231 261 S CB -0.430 62.760 63.200 -0.017 0.000 0.900 261 S HN -0.165 8.347 8.310 -0.043 -0.228 0.492 262 L N 2.432 123.661 121.223 0.010 0.000 2.367 262 L HA -0.061 nan 4.340 nan 0.000 0.275 262 L C 0.004 176.878 176.870 0.007 0.000 1.129 262 L CA 0.607 55.458 54.840 0.018 0.000 0.839 262 L CB 0.524 42.600 42.059 0.028 0.000 1.133 262 L HN -0.438 7.724 8.230 0.010 0.074 0.453 263 Q N 2.644 122.446 119.800 0.004 0.000 2.396 263 Q HA 0.029 nan 4.340 nan 0.000 0.209 263 Q C -0.647 175.350 176.000 -0.005 0.000 0.906 263 Q CA 0.698 56.501 55.803 -0.000 0.000 0.927 263 Q CB 0.926 29.664 28.738 0.000 0.000 1.069 263 Q HN 0.274 8.549 8.270 0.007 0.000 0.523 264 A N -0.706 122.110 122.820 -0.007 0.000 2.564 264 A HA 0.459 nan 4.320 nan 0.000 0.288 264 A C -2.647 174.922 177.584 -0.026 0.000 1.164 264 A CA -1.834 50.194 52.037 -0.015 0.000 0.712 264 A CB 0.765 19.758 19.000 -0.011 0.000 1.303 264 A HN -0.534 7.575 8.150 -0.004 0.039 0.418 265 P HA 0.112 nan 4.420 nan 0.000 0.275 265 P C -1.465 175.795 177.300 -0.066 0.000 1.228 265 P CA -0.383 62.683 63.100 -0.057 0.000 0.786 265 P CB 0.460 32.123 31.700 -0.061 0.000 0.927 266 V N -1.498 118.352 119.914 -0.108 0.000 2.540 266 V HA 0.452 nan 4.120 nan 0.000 0.302 266 V C -1.492 174.552 176.094 -0.083 0.000 1.035 266 V CA -2.680 59.540 62.300 -0.133 0.000 0.873 266 V CB 3.115 34.746 31.823 -0.320 0.000 0.992 266 V HN 0.668 8.790 8.190 -0.114 0.000 0.428 267 R N 6.373 126.865 120.500 -0.013 0.000 2.410 267 R HA 0.785 nan 4.340 nan 0.000 0.288 267 R C -0.622 175.761 176.300 0.139 0.000 1.051 267 R CA 0.406 56.536 56.100 0.051 0.000 1.021 267 R CB 1.107 31.438 30.300 0.052 0.000 1.032 267 R HN 0.167 8.433 8.270 -0.005 0.000 0.481 268 V N -0.040 120.025 119.914 0.252 0.000 3.087 268 V HA 0.593 nan 4.120 nan 0.000 0.306 268 V C -1.607 174.701 176.094 0.357 0.000 1.187 268 V CA -2.485 60.049 62.300 0.390 0.000 0.999 268 V CB 3.296 35.516 31.823 0.662 0.000 1.049 268 V HN 0.813 9.058 8.190 0.249 0.095 0.431 269 S N 2.772 118.647 115.700 0.293 0.000 2.513 269 S HA 0.709 nan 4.470 nan 0.000 0.276 269 S C -1.573 173.072 174.600 0.075 0.000 1.254 269 S CA 0.064 58.365 58.200 0.169 0.000 1.053 269 S CB 1.129 64.401 63.200 0.120 0.000 0.958 269 S HN 0.446 8.948 8.310 0.320 0.000 0.491 270 M N 4.708 124.273 119.600 -0.059 0.000 2.311 270 M HA 0.892 nan 4.480 nan 0.000 0.325 270 M C -2.439 173.727 176.300 -0.223 0.000 1.061 270 M CA -0.894 54.160 55.300 -0.410 0.000 0.957 270 M CB 3.196 35.424 32.600 -0.619 0.000 1.646 270 M HN 0.688 8.992 8.290 0.024 0.000 0.434 271 Q N -0.097 119.559 119.800 -0.241 0.000 2.630 271 Q HA 0.577 nan 4.340 nan 0.000 0.295 271 Q C -2.627 173.303 176.000 -0.117 0.000 0.944 271 Q CA -1.430 54.297 55.803 -0.128 0.000 0.766 271 Q CB 4.325 33.018 28.738 -0.075 0.000 1.471 271 Q HN 0.900 8.970 8.270 -0.334 0.000 0.416 272 L N 0.125 121.299 121.223 -0.081 0.000 2.349 272 L HA 0.393 nan 4.340 nan 0.000 0.275 272 L C -0.768 176.067 176.870 -0.060 0.000 1.115 272 L CA 0.028 54.832 54.840 -0.060 0.000 0.820 272 L CB 0.488 42.519 42.059 -0.046 0.000 1.135 272 L HN 0.130 8.320 8.230 -0.068 0.000 0.445 273 R N 3.081 123.559 120.500 -0.037 0.000 2.561 273 R HA 0.559 nan 4.340 nan 0.000 0.297 273 R C -2.409 173.864 176.300 -0.046 0.000 0.969 273 R CA -2.093 53.945 56.100 -0.103 0.000 0.879 273 R CB 3.714 33.873 30.300 -0.235 0.000 1.178 273 R HN 0.808 8.972 8.270 0.012 0.114 0.445 274 R N 5.557 126.018 120.500 -0.065 0.000 2.233 274 R HA 0.472 nan 4.340 nan 0.000 0.334 274 R C -1.286 174.984 176.300 -0.051 0.000 1.037 274 R CA -3.200 52.879 56.100 -0.036 0.000 0.920 274 R CB 1.265 31.544 30.300 -0.034 0.000 1.137 274 R HN 0.141 8.356 8.270 -0.091 0.000 0.492 275 P HA -0.198 nan 4.420 nan 0.000 0.217 275 P C 0.031 177.309 177.300 -0.036 0.000 1.148 275 P CA 2.177 65.258 63.100 -0.032 0.000 0.834 275 P CB 0.022 31.719 31.700 -0.006 0.000 0.783 276 S N -2.052 113.630 115.700 -0.029 0.000 2.368 276 S HA -0.204 nan 4.470 nan 0.000 0.224 276 S C 0.900 175.480 174.600 -0.033 0.000 1.029 276 S CA 1.932 60.117 58.200 -0.026 0.000 0.988 276 S CB 0.425 63.614 63.200 -0.020 0.000 0.838 276 S HN -0.394 8.041 8.310 -0.024 -0.140 0.462 277 D N -1.065 119.311 120.400 -0.039 0.000 2.503 277 D HA 0.096 nan 4.640 nan 0.000 0.218 277 D C 0.322 176.585 176.300 -0.060 0.000 1.183 277 D CA -0.591 53.383 54.000 -0.043 0.000 0.827 277 D CB 0.762 41.541 40.800 -0.035 0.000 1.034 277 D HN -0.713 7.634 8.370 -0.040 0.000 0.510 278 R N -4.226 116.226 120.500 -0.080 0.000 3.946 278 R HA -0.509 nan 4.340 nan 0.000 0.329 278 R C -0.764 175.465 176.300 -0.120 0.000 1.209 278 R CA 1.314 57.342 56.100 -0.121 0.000 0.909 278 R CB -2.671 27.558 30.300 -0.119 0.000 1.355 278 R HN 0.144 8.370 8.270 -0.074 0.000 0.539 279 E N -0.396 119.751 120.200 -0.087 0.000 2.414 279 E HA -0.156 nan 4.350 nan 0.000 0.263 279 E C -1.521 175.024 176.600 -0.091 0.000 1.000 279 E CA 0.665 57.020 56.400 -0.074 0.000 0.914 279 E CB 0.653 30.322 29.700 -0.051 0.000 0.948 279 E HN -0.735 7.782 8.360 -0.074 -0.202 0.444 280 L N 4.938 126.110 121.223 -0.085 0.000 2.346 280 L HA 0.432 nan 4.340 nan 0.000 0.274 280 L C -0.726 176.109 176.870 -0.059 0.000 1.007 280 L CA -1.716 53.070 54.840 -0.090 0.000 0.818 280 L CB 2.865 44.863 42.059 -0.101 0.000 1.284 280 L HN 0.325 8.511 8.230 -0.072 0.000 0.424 281 S N 2.364 118.033 115.700 -0.053 0.000 2.634 281 S HA 0.102 nan 4.470 nan 0.000 0.261 281 S C -0.335 174.247 174.600 -0.030 0.000 1.271 281 S CA -0.757 57.422 58.200 -0.035 0.000 0.985 281 S CB 1.398 64.580 63.200 -0.031 0.000 0.968 281 S HN 0.463 8.735 8.310 -0.063 0.000 0.568 282 E N 0.218 120.408 120.200 -0.017 0.000 2.384 282 E HA 0.134 nan 4.350 nan 0.000 0.266 282 E C -1.467 175.129 176.600 -0.006 0.000 1.012 282 E CA -1.687 54.708 56.400 -0.008 0.000 0.901 282 E CB -0.890 28.810 29.700 -0.001 0.000 0.967 282 E HN 0.115 8.467 8.360 -0.014 0.000 0.435 283 P HA 0.012 nan 4.420 nan 0.000 0.272 283 P C -1.548 175.767 177.300 0.025 0.000 1.230 283 P CA -0.338 62.767 63.100 0.010 0.000 0.788 283 P CB 0.863 32.580 31.700 0.027 0.000 0.949 284 M N 0.900 120.522 119.600 0.036 0.000 2.263 284 M HA 0.294 nan 4.480 nan 0.000 0.295 284 M C -1.645 174.722 176.300 0.113 0.000 1.028 284 M CA -0.861 54.478 55.300 0.066 0.000 0.921 284 M CB 3.961 36.604 32.600 0.072 0.000 1.601 284 M HN 0.468 8.770 8.290 0.020 0.000 0.440 285 E N 7.064 127.330 120.200 0.110 0.000 2.415 285 E HA -0.041 nan 4.350 nan 0.000 0.263 285 E C -1.786 174.935 176.600 0.201 0.000 0.995 285 E CA 0.734 57.214 56.400 0.133 0.000 0.915 285 E CB 0.656 30.400 29.700 0.074 0.000 0.951 285 E HN 0.246 8.655 8.360 0.082 0.000 0.449 286 F N 8.261 128.254 119.950 0.071 0.000 2.540 286 F HA 0.388 nan 4.527 nan 0.000 0.317 286 F C -2.418 173.376 175.800 -0.009 0.000 1.104 286 F CA -1.235 56.797 58.000 0.055 0.000 0.913 286 F CB 4.628 43.736 39.000 0.180 0.000 1.170 286 F HN 0.800 9.190 8.300 0.311 0.096 0.450 287 Q N 5.821 125.250 119.800 -0.618 0.000 2.341 287 Q HA 0.404 nan 4.340 nan 0.000 0.268 287 Q C -1.673 174.033 176.000 -0.490 0.000 1.013 287 Q CA -1.654 53.920 55.803 -0.382 0.000 0.798 287 Q CB 3.031 31.612 28.738 -0.261 0.000 1.253 287 Q HN 0.468 8.106 8.270 -1.053 0.000 0.457 288 Y N 4.708 124.871 120.300 -0.228 0.000 2.335 288 Y HA 0.333 nan 4.550 nan 0.000 0.331 288 Y C -1.349 174.437 175.900 -0.190 0.000 1.094 288 Y CA 1.275 59.267 58.100 -0.179 0.000 1.253 288 Y CB 0.852 39.144 38.460 -0.280 0.000 1.203 288 Y HN 0.466 8.740 8.280 -0.011 0.000 0.508 289 L N 1.943 123.185 121.223 0.030 0.000 2.257 289 L HA 0.594 nan 4.340 nan 0.000 0.257 289 L C -2.330 174.552 176.870 0.021 0.000 1.033 289 L CA -4.106 50.727 54.840 -0.011 0.000 0.835 289 L CB 0.407 42.438 42.059 -0.047 0.000 1.398 289 L HN 0.810 8.976 8.230 0.071 0.106 0.429 290 P HA 0.003 nan 4.420 nan 0.000 0.268 290 P C -1.808 175.500 177.300 0.013 0.000 1.205 290 P CA 0.179 63.285 63.100 0.010 0.000 0.771 290 P CB 0.523 32.222 31.700 -0.000 0.000 0.858 291 D N 0.000 120.411 120.400 0.018 0.000 6.856 291 D HA 0.000 nan 4.640 nan 0.000 0.175 291 D CA 0.000 54.011 54.000 0.019 0.000 0.868 291 D CB 0.000 40.816 40.800 0.026 0.000 0.688 291 D HN 0.000 8.381 8.370 0.018 0.000 0.683