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 3bzr_1_A DATA FIRST_RESID 237 DATA SEQUENCE RRRLHSEIQS GSLANNIKKS TVIVKDPTHI AICLYYKLGE TPLPLVIETG DATA SEQUENCE KDAKALQIIK LAELYDIPVI EDIPLARSLY KNIHKGQYIT EDFFEPVAQL DATA SEQUENCE IRIAIDLDY 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 R HA 0.000 nan 4.340 nan 0.000 0.208 237 R C 0.000 176.305 176.300 0.008 0.000 0.893 237 R CA 0.000 56.103 56.100 0.005 0.000 0.921 237 R CB 0.000 30.301 30.300 0.002 0.000 0.687 238 R N 1.737 122.243 120.500 0.011 0.000 2.594 238 R HA 0.373 4.719 4.340 0.010 0.000 0.272 238 R C -0.063 176.249 176.300 0.019 0.000 1.074 238 R CA 0.051 56.162 56.100 0.020 0.000 1.105 238 R CB 0.584 30.901 30.300 0.028 0.000 1.008 238 R HN 0.491 nan 8.270 nan 0.000 0.472 239 R N 2.121 122.638 120.500 0.029 0.000 2.637 239 R HA 0.178 4.525 4.340 0.010 0.000 0.269 239 R C -0.301 176.024 176.300 0.042 0.000 1.089 239 R CA -0.814 55.303 56.100 0.029 0.000 1.177 239 R CB 0.354 30.672 30.300 0.030 0.000 1.091 239 R HN 0.243 nan 8.270 nan 0.000 0.540 240 L N 1.645 122.885 121.223 0.028 0.000 2.467 240 L HA 0.007 4.354 4.340 0.010 0.000 0.270 240 L C 1.804 178.737 176.870 0.105 0.000 1.205 240 L CA 0.704 55.555 54.840 0.018 0.000 0.828 240 L CB 0.009 42.068 42.059 -0.000 0.000 1.101 240 L HN 0.642 nan 8.230 nan 0.000 0.479 241 H N 0.379 119.449 119.070 0.000 0.000 2.353 241 H HA -0.184 4.378 4.556 0.011 0.000 0.298 241 H C 1.942 177.271 175.328 0.002 0.000 1.103 241 H CA 1.374 57.422 56.048 0.000 0.000 1.293 241 H CB 0.292 30.055 29.762 0.000 0.000 1.372 241 H HN 0.833 nan 8.280 nan 0.000 0.501 242 S N 0.830 116.610 115.700 0.134 0.000 2.399 242 S HA -0.178 4.298 4.470 0.010 0.000 0.231 242 S C 1.784 176.416 174.600 0.052 0.000 1.022 242 S CA 1.393 59.636 58.200 0.072 0.000 0.983 242 S CB -0.142 63.086 63.200 0.046 0.000 0.803 242 S HN 0.517 nan 8.310 nan 0.000 0.480 243 E N 1.052 121.283 120.200 0.052 0.000 2.107 243 E HA 0.063 4.419 4.350 0.010 0.000 0.191 243 E C 2.013 178.635 176.600 0.038 0.000 0.982 243 E CA 1.119 57.542 56.400 0.039 0.000 0.809 243 E CB -0.325 29.395 29.700 0.033 0.000 0.756 243 E HN 0.570 nan 8.360 nan 0.000 0.459 244 I N 1.354 121.952 120.570 0.047 0.000 2.252 244 I HA -0.274 3.902 4.170 0.010 0.000 0.245 244 I C 2.527 178.653 176.117 0.016 0.000 1.102 244 I CA 0.931 62.248 61.300 0.029 0.000 1.385 244 I CB -0.172 37.844 38.000 0.028 0.000 1.064 244 I HN 0.081 nan 8.210 nan 0.000 0.414 245 Q N 0.294 120.107 119.800 0.022 0.000 2.046 245 Q HA -0.131 4.215 4.340 0.010 0.000 0.200 245 Q C 2.500 178.511 176.000 0.018 0.000 0.975 245 Q CA 1.686 57.496 55.803 0.012 0.000 0.836 245 Q CB -0.416 28.332 28.738 0.017 0.000 0.896 245 Q HN 0.428 nan 8.270 nan 0.000 0.428 246 S N 0.580 116.296 115.700 0.027 0.000 2.368 246 S HA -0.103 4.374 4.470 0.010 0.000 0.225 246 S C 1.952 176.575 174.600 0.037 0.000 1.030 246 S CA 1.162 59.381 58.200 0.032 0.000 0.999 246 S CB -0.505 62.715 63.200 0.033 0.000 0.844 246 S HN 0.619 nan 8.310 nan 0.000 0.459 247 G N 0.598 109.417 108.800 0.031 0.000 2.402 247 G HA2 -0.183 3.783 3.960 0.010 0.000 0.216 247 G HA3 -0.183 3.783 3.960 0.010 0.000 0.216 247 G C 1.574 176.481 174.900 0.011 0.000 1.162 247 G CA 1.134 46.251 45.100 0.028 0.000 0.777 247 G HN 0.531 nan 8.290 nan 0.000 0.539 248 S N -0.107 115.595 115.700 0.002 0.000 2.356 248 S HA -0.117 4.359 4.470 0.010 0.000 0.223 248 S C 2.338 176.931 174.600 -0.011 0.000 1.032 248 S CA 1.477 59.669 58.200 -0.013 0.000 1.005 248 S CB -0.322 62.867 63.200 -0.018 0.000 0.867 248 S HN 0.229 nan 8.310 nan 0.000 0.449 249 L N 1.907 123.134 121.223 0.007 0.000 2.017 249 L HA 0.065 4.411 4.340 0.010 0.000 0.208 249 L C 2.522 179.411 176.870 0.032 0.000 1.073 249 L CA 2.235 57.086 54.840 0.018 0.000 0.745 249 L CB -1.302 40.775 42.059 0.031 0.000 0.894 249 L HN 0.327 nan 8.230 nan 0.000 0.432 250 A N -0.615 122.240 122.820 0.059 0.000 1.908 250 A HA -0.289 4.037 4.320 0.010 0.000 0.218 250 A C 2.300 179.852 177.584 -0.054 0.000 1.181 250 A CA 2.091 54.195 52.037 0.111 0.000 0.627 250 A CB -1.027 18.081 19.000 0.180 0.000 0.818 250 A HN 0.679 nan 8.150 nan 0.000 0.445 251 N N -0.189 118.470 118.700 -0.069 0.000 2.120 251 N HA -0.155 4.591 4.740 0.010 0.000 0.188 251 N C 1.353 176.789 175.510 -0.123 0.000 1.024 251 N CA 1.357 54.331 53.050 -0.126 0.000 0.852 251 N CB -0.226 38.210 38.487 -0.086 0.000 1.003 251 N HN 0.461 nan 8.380 nan 0.000 0.424 252 N N 1.130 119.783 118.700 -0.079 0.000 2.188 252 N HA -0.085 4.661 4.740 0.010 0.000 0.184 252 N C 1.738 177.227 175.510 -0.035 0.000 1.018 252 N CA 0.569 53.577 53.050 -0.069 0.000 0.858 252 N CB -0.156 38.298 38.487 -0.054 0.000 0.989 252 N HN 0.277 nan 8.380 nan 0.000 0.426 253 I N 1.585 122.147 120.570 -0.014 0.000 2.252 253 I HA -0.175 4.001 4.170 0.010 0.000 0.245 253 I C 2.295 178.393 176.117 -0.031 0.000 1.102 253 I CA 0.954 62.274 61.300 0.032 0.000 1.385 253 I CB -1.054 37.023 38.000 0.127 0.000 1.064 253 I HN 0.137 nan 8.210 nan 0.000 0.414 254 K N 1.774 122.033 120.400 -0.235 0.000 2.152 254 K HA -0.187 4.139 4.320 0.010 0.000 0.206 254 K C 1.859 178.378 176.600 -0.135 0.000 1.048 254 K CA 1.412 57.459 56.287 -0.400 0.000 0.933 254 K CB 0.050 32.136 32.500 -0.691 0.000 0.721 254 K HN 0.416 nan 8.250 nan 0.000 0.447 255 K N -0.337 120.026 120.400 -0.062 0.000 2.374 255 K HA 0.137 4.463 4.320 0.010 0.000 0.196 255 K C -0.202 176.510 176.600 0.186 0.000 1.023 255 K CA -0.122 56.199 56.287 0.057 0.000 1.103 255 K CB 0.540 33.063 32.500 0.038 0.000 0.848 255 K HN -0.155 nan 8.250 nan 0.000 0.528 256 S N 1.668 117.445 115.700 0.127 0.000 2.562 256 S HA 0.020 4.497 4.470 0.010 0.000 0.281 256 S C 0.753 175.430 174.600 0.128 0.000 1.333 256 S CA -0.325 57.973 58.200 0.163 0.000 1.052 256 S CB 1.459 64.726 63.200 0.112 0.000 0.884 256 S HN 0.259 nan 8.310 nan 0.000 0.506 257 T N 1.571 116.198 114.554 0.121 0.000 2.809 257 T HA 0.097 4.453 4.350 0.010 0.000 0.260 257 T C 0.528 175.265 174.700 0.062 0.000 1.039 257 T CA 0.652 62.796 62.100 0.073 0.000 1.141 257 T CB 0.090 68.994 68.868 0.060 0.000 0.869 257 T HN 0.447 nan 8.240 nan 0.000 0.437 258 V N 0.324 120.280 119.914 0.069 0.000 3.077 258 V HA 0.521 4.647 4.120 0.010 0.000 0.299 258 V C -2.032 174.100 176.094 0.063 0.000 1.276 258 V CA -1.210 61.124 62.300 0.056 0.000 0.993 258 V CB 2.158 34.005 31.823 0.041 0.000 1.076 258 V HN 0.260 nan 8.190 nan 0.000 0.434 259 I N 5.376 125.981 120.570 0.057 0.000 2.441 259 I HA 0.601 4.777 4.170 0.010 0.000 0.295 259 I C -0.639 175.507 176.117 0.049 0.000 0.994 259 I CA -0.969 60.365 61.300 0.057 0.000 1.144 259 I CB 2.078 40.113 38.000 0.059 0.000 1.314 259 I HN 0.361 nan 8.210 nan 0.000 0.445 260 V N 6.095 126.039 119.914 0.049 0.000 2.435 260 V HA 0.475 4.601 4.120 0.010 0.000 0.290 260 V C -0.185 175.936 176.094 0.045 0.000 1.030 260 V CA -0.682 61.646 62.300 0.047 0.000 0.881 260 V CB 1.435 33.288 31.823 0.051 0.000 0.983 260 V HN 0.800 nan 8.190 nan 0.000 0.445 261 K N 1.855 122.279 120.400 0.040 0.000 2.395 261 K HA 0.789 5.115 4.320 0.010 0.000 0.247 261 K C -1.467 175.150 176.600 0.028 0.000 0.973 261 K CA -0.855 55.454 56.287 0.037 0.000 0.828 261 K CB 2.693 35.218 32.500 0.041 0.000 1.272 261 K HN 0.493 nan 8.250 nan 0.000 0.439 262 D N 1.576 121.987 120.400 0.018 0.000 2.362 262 D HA 0.293 4.939 4.640 0.010 0.000 0.247 262 D C -1.778 174.523 176.300 0.003 0.000 1.050 262 D CA -2.650 51.350 54.000 -0.000 0.000 0.839 262 D CB 1.863 42.648 40.800 -0.025 0.000 1.283 262 D HN 0.356 nan 8.370 nan 0.000 0.477 263 P HA -0.078 nan 4.420 nan 0.000 0.228 263 P C 0.973 178.148 177.300 -0.209 0.000 1.151 263 P CA 0.935 64.014 63.100 -0.035 0.000 0.770 263 P CB -0.132 31.547 31.700 -0.035 0.000 0.786 264 T N -4.927 109.491 114.554 -0.226 0.000 3.113 264 T HA -0.019 4.337 4.350 0.010 0.000 0.256 264 T C 0.110 174.565 174.700 -0.409 0.000 1.131 264 T CA 0.007 61.884 62.100 -0.373 0.000 1.074 264 T CB -1.064 67.689 68.868 -0.191 0.000 0.944 264 T HN 0.332 nan 8.240 nan 0.000 0.516 265 H N -0.384 118.654 119.070 -0.053 0.000 3.573 265 H HA -0.019 4.543 4.556 0.010 0.000 0.349 265 H C -1.180 174.086 175.328 -0.102 0.000 1.382 265 H CA -0.293 55.720 56.048 -0.059 0.000 1.489 265 H CB -2.004 27.731 29.762 -0.045 0.000 1.347 265 H HN 0.413 nan 8.280 nan 0.000 0.473 266 I N 0.998 121.566 120.570 -0.003 0.000 2.608 266 I HA 0.756 4.932 4.170 0.010 0.000 0.295 266 I C -0.141 175.970 176.117 -0.010 0.000 1.049 266 I CA -0.664 60.581 61.300 -0.091 0.000 1.063 266 I CB 2.047 39.939 38.000 -0.180 0.000 1.248 266 I HN 0.405 nan 8.210 nan 0.000 0.424 267 A N 6.890 129.717 122.820 0.011 0.000 2.398 267 A HA 0.855 5.181 4.320 0.010 0.000 0.301 267 A C -1.204 176.427 177.584 0.078 0.000 1.041 267 A CA -0.426 51.638 52.037 0.046 0.000 0.711 267 A CB 1.302 20.329 19.000 0.044 0.000 1.240 267 A HN 0.473 nan 8.150 nan 0.000 0.420 268 I N 1.408 122.022 120.570 0.074 0.000 2.418 268 I HA 0.322 4.498 4.170 0.010 0.000 0.287 268 I C -0.634 175.519 176.117 0.061 0.000 1.008 268 I CA -0.666 60.680 61.300 0.077 0.000 1.104 268 I CB 0.867 38.905 38.000 0.064 0.000 1.264 268 I HN 0.591 nan 8.210 nan 0.000 0.438 269 C N 7.176 126.512 119.300 0.061 0.000 2.273 269 C HA 0.595 5.061 4.460 0.010 0.000 0.328 269 C C 0.517 175.555 174.990 0.079 0.000 1.275 269 C CA -0.692 58.367 59.018 0.069 0.000 1.704 269 C CB 0.179 27.959 27.740 0.067 0.000 2.326 269 C HN 0.537 nan 8.230 nan 0.000 0.517 270 L N 3.297 124.577 121.223 0.095 0.000 2.322 270 L HA 0.494 4.840 4.340 0.010 0.000 0.279 270 L C -0.582 176.405 176.870 0.194 0.000 1.036 270 L CA -0.536 54.377 54.840 0.121 0.000 0.807 270 L CB 0.978 43.089 42.059 0.086 0.000 1.226 270 L HN 0.655 nan 8.230 nan 0.000 0.433 271 Y N 3.382 123.732 120.300 0.083 0.000 2.361 271 Y HA 0.480 5.035 4.550 0.009 0.000 0.337 271 Y C -1.534 174.475 175.900 0.182 0.000 0.965 271 Y CA -0.759 57.399 58.100 0.097 0.000 1.091 271 Y CB 1.429 39.918 38.460 0.048 0.000 1.182 271 Y HN 0.482 nan 8.280 nan 0.000 0.450 272 Y N 6.203 126.155 120.300 -0.580 0.000 2.433 272 Y HA 0.489 5.045 4.550 0.009 0.000 0.337 272 Y C -1.692 173.854 175.900 -0.590 0.000 1.026 272 Y CA -1.028 56.806 58.100 -0.444 0.000 1.037 272 Y CB 1.455 39.813 38.460 -0.170 0.000 1.245 272 Y HN 0.639 nan 8.280 nan 0.000 0.443 273 K N 7.903 127.641 120.400 -1.104 0.000 2.613 273 K HA 0.345 4.671 4.320 0.010 0.000 0.248 273 K C -1.641 174.474 176.600 -0.808 0.000 0.959 273 K CA -0.676 55.164 56.287 -0.745 0.000 0.855 273 K CB 1.213 33.451 32.500 -0.437 0.000 1.143 273 K HN 0.891 nan 8.250 nan 0.000 0.437 274 L N 4.261 125.098 121.223 -0.643 0.000 2.601 274 L HA -0.003 4.343 4.340 0.010 0.000 0.277 274 L C 1.037 177.770 176.870 -0.228 0.000 1.219 274 L CA 2.152 56.774 54.840 -0.363 0.000 0.915 274 L CB 0.123 42.157 42.059 -0.041 0.000 1.160 274 L HN 1.159 nan 8.230 nan 0.000 0.494 275 G N 2.740 111.430 108.800 -0.184 0.000 2.225 275 G HA2 -0.338 3.628 3.960 0.010 0.000 0.254 275 G HA3 -0.338 3.628 3.960 0.010 0.000 0.254 275 G C 0.789 175.630 174.900 -0.098 0.000 0.988 275 G CA 0.604 45.637 45.100 -0.112 0.000 0.625 275 G HN 0.748 nan 8.290 nan 0.000 0.527 276 E N 0.204 120.323 120.200 -0.135 0.000 2.192 276 E HA 0.162 4.518 4.350 0.010 0.000 0.196 276 E C 1.143 177.723 176.600 -0.033 0.000 0.922 276 E CA 0.949 57.310 56.400 -0.064 0.000 0.924 276 E CB 0.320 29.995 29.700 -0.042 0.000 0.911 276 E HN 0.565 nan 8.360 nan 0.000 0.478 277 T N 0.687 115.174 114.554 -0.113 0.000 2.733 277 T HA 0.286 4.642 4.350 0.010 0.000 0.294 277 T C -1.781 172.876 174.700 -0.072 0.000 0.956 277 T CA -1.822 60.283 62.100 0.009 0.000 0.987 277 T CB 1.465 70.376 68.868 0.071 0.000 0.920 277 T HN -0.028 nan 8.240 nan 0.000 0.470 278 P HA 0.038 nan 4.420 nan 0.000 0.218 278 P C 0.093 177.320 177.300 -0.122 0.000 1.149 278 P CA 0.665 63.658 63.100 -0.179 0.000 0.817 278 P CB 0.309 31.825 31.700 -0.307 0.000 0.785 279 L N -1.892 119.242 121.223 -0.149 0.000 2.415 279 L HA 0.488 4.834 4.340 0.010 0.000 0.256 279 L C -2.698 174.368 176.870 0.327 0.000 1.010 279 L CA -2.991 51.854 54.840 0.009 0.000 0.826 279 L CB 2.384 44.358 42.059 -0.142 0.000 1.405 279 L HN -0.404 nan 8.230 nan 0.000 0.410 280 P HA 0.098 nan 4.420 nan 0.000 0.266 280 P C -1.371 176.134 177.300 0.342 0.000 1.193 280 P CA -0.011 63.275 63.100 0.310 0.000 0.770 280 P CB 0.336 32.113 31.700 0.128 0.000 0.836 281 L N 0.810 122.217 121.223 0.307 0.000 2.354 281 L HA 0.668 5.015 4.340 0.010 0.000 0.264 281 L C -0.790 176.153 176.870 0.120 0.000 1.008 281 L CA -0.997 53.956 54.840 0.189 0.000 0.819 281 L CB 1.131 43.229 42.059 0.065 0.000 1.339 281 L HN -0.022 nan 8.230 nan 0.000 0.420 282 V N 3.020 122.951 119.914 0.029 0.000 2.405 282 V HA 0.192 4.318 4.120 0.010 0.000 0.264 282 V C 1.127 177.222 176.094 0.002 0.000 1.048 282 V CA 0.349 62.654 62.300 0.007 0.000 0.966 282 V CB 0.774 32.566 31.823 -0.052 0.000 1.015 282 V HN 0.902 nan 8.190 nan 0.000 0.477 283 I N 2.947 123.533 120.570 0.026 0.000 3.035 283 I HA 0.219 4.395 4.170 0.010 0.000 0.271 283 I C 0.778 176.883 176.117 -0.020 0.000 1.190 283 I CA 0.693 61.982 61.300 -0.019 0.000 1.472 283 I CB 0.680 38.663 38.000 -0.029 0.000 1.116 283 I HN 0.712 nan 8.210 nan 0.000 0.443 284 E N -0.003 120.203 120.200 0.009 0.000 2.390 284 E HA 0.363 4.720 4.350 0.010 0.000 0.280 284 E C -1.032 175.596 176.600 0.046 0.000 0.992 284 E CA -0.551 55.861 56.400 0.020 0.000 0.790 284 E CB 1.495 31.207 29.700 0.021 0.000 1.248 284 E HN 0.148 nan 8.360 nan 0.000 0.447 285 T N -0.337 114.258 114.554 0.069 0.000 2.864 285 T HA 0.950 5.307 4.350 0.010 0.000 0.299 285 T C -0.167 174.624 174.700 0.153 0.000 1.166 285 T CA -0.455 61.727 62.100 0.136 0.000 1.007 285 T CB 1.744 70.726 68.868 0.190 0.000 1.219 285 T HN 0.757 nan 8.240 nan 0.000 0.506 286 G N 0.664 109.565 108.800 0.167 0.000 2.703 286 G HA2 0.620 4.586 3.960 0.010 0.000 0.294 286 G HA3 0.620 4.586 3.960 0.010 0.000 0.294 286 G C -1.901 173.016 174.900 0.030 0.000 1.451 286 G CA -0.986 44.182 45.100 0.115 0.000 0.869 286 G HN 0.774 nan 8.290 nan 0.000 0.516 287 K N 0.629 121.031 120.400 0.004 0.000 2.340 287 K HA 0.548 4.875 4.320 0.010 0.000 0.244 287 K C -0.356 176.244 176.600 -0.001 0.000 0.973 287 K CA -0.689 55.556 56.287 -0.070 0.000 0.828 287 K CB 2.118 34.532 32.500 -0.143 0.000 1.226 287 K HN 0.606 nan 8.250 nan 0.000 0.437 288 D N 0.386 120.810 120.400 0.039 0.000 3.685 288 D HA -0.331 4.315 4.640 0.010 0.000 0.152 288 D C 1.137 177.417 176.300 -0.033 0.000 0.966 288 D CA 1.932 55.967 54.000 0.059 0.000 1.085 288 D CB -1.070 39.758 40.800 0.047 0.000 0.521 288 D HN 0.650 nan 8.370 nan 0.000 0.543 289 A N 0.636 123.437 122.820 -0.032 0.000 1.908 289 A HA -0.238 4.088 4.320 0.010 0.000 0.218 289 A C 2.068 179.625 177.584 -0.045 0.000 1.181 289 A CA 3.021 55.024 52.037 -0.056 0.000 0.627 289 A CB -0.506 18.478 19.000 -0.027 0.000 0.818 289 A HN 0.477 nan 8.150 nan 0.000 0.445 290 K N -0.435 119.957 120.400 -0.014 0.000 2.097 290 K HA -0.060 4.266 4.320 0.010 0.000 0.205 290 K C 2.181 178.780 176.600 -0.002 0.000 1.050 290 K CA 1.095 57.383 56.287 0.002 0.000 0.938 290 K CB -0.325 32.191 32.500 0.026 0.000 0.718 290 K HN 0.378 nan 8.250 nan 0.000 0.442 291 A N 1.559 124.373 122.820 -0.009 0.000 1.865 291 A HA -0.167 4.160 4.320 0.010 0.000 0.217 291 A C 2.113 179.673 177.584 -0.040 0.000 1.191 291 A CA 1.463 53.496 52.037 -0.007 0.000 0.623 291 A CB -0.764 18.244 19.000 0.013 0.000 0.826 291 A HN 0.323 nan 8.150 nan 0.000 0.444 292 L N -0.999 120.155 121.223 -0.114 0.000 2.079 292 L HA -0.275 4.071 4.340 0.010 0.000 0.210 292 L C 2.898 179.728 176.870 -0.067 0.000 1.081 292 L CA 1.887 56.643 54.840 -0.139 0.000 0.752 292 L CB -0.517 41.406 42.059 -0.227 0.000 0.896 292 L HN 0.549 nan 8.230 nan 0.000 0.433 293 Q N 0.767 120.540 119.800 -0.044 0.000 2.046 293 Q HA -0.176 4.170 4.340 0.010 0.000 0.200 293 Q C 2.062 178.065 176.000 0.004 0.000 0.975 293 Q CA 1.726 57.518 55.803 -0.018 0.000 0.836 293 Q CB -0.264 28.471 28.738 -0.005 0.000 0.896 293 Q HN 0.461 nan 8.270 nan 0.000 0.428 294 I N 0.056 120.634 120.570 0.014 0.000 2.163 294 I HA -0.281 3.895 4.170 0.010 0.000 0.243 294 I C 1.855 177.993 176.117 0.036 0.000 1.085 294 I CA 0.845 62.167 61.300 0.036 0.000 1.347 294 I CB -0.356 37.669 38.000 0.041 0.000 1.044 294 I HN 0.293 nan 8.210 nan 0.000 0.408 295 I N 0.690 121.270 120.570 0.017 0.000 2.315 295 I HA -0.263 3.914 4.170 0.010 0.000 0.248 295 I C 2.489 178.609 176.117 0.006 0.000 1.117 295 I CA 1.549 62.859 61.300 0.016 0.000 1.404 295 I CB -1.092 36.914 38.000 0.009 0.000 1.071 295 I HN 0.276 nan 8.210 nan 0.000 0.419 296 K N 1.018 121.412 120.400 -0.010 0.000 2.057 296 K HA -0.102 4.224 4.320 0.010 0.000 0.206 296 K C 2.239 178.817 176.600 -0.037 0.000 1.050 296 K CA 0.953 57.225 56.287 -0.026 0.000 0.935 296 K CB -0.005 32.473 32.500 -0.036 0.000 0.715 296 K HN 0.196 nan 8.250 nan 0.000 0.439 297 L N 0.269 121.487 121.223 -0.008 0.000 2.083 297 L HA -0.145 4.202 4.340 0.010 0.000 0.209 297 L C 2.529 179.434 176.870 0.058 0.000 1.083 297 L CA 1.118 55.961 54.840 0.004 0.000 0.752 297 L CB -0.516 41.615 42.059 0.121 0.000 0.899 297 L HN 0.264 nan 8.230 nan 0.000 0.433 298 A N 0.098 122.968 122.820 0.084 0.000 1.908 298 A HA -0.298 4.028 4.320 0.010 0.000 0.218 298 A C 2.264 179.882 177.584 0.057 0.000 1.181 298 A CA 2.098 54.196 52.037 0.100 0.000 0.627 298 A CB -0.584 18.459 19.000 0.073 0.000 0.818 298 A HN 0.511 nan 8.150 nan 0.000 0.445 299 E N -0.585 119.620 120.200 0.008 0.000 2.077 299 E HA -0.215 4.141 4.350 0.010 0.000 0.193 299 E C 1.900 178.466 176.600 -0.055 0.000 0.989 299 E CA 1.425 57.815 56.400 -0.015 0.000 0.800 299 E CB -0.254 29.431 29.700 -0.026 0.000 0.746 299 E HN 0.453 nan 8.360 nan 0.000 0.452 300 L N 0.158 121.297 121.223 -0.139 0.000 2.017 300 L HA -0.180 4.166 4.340 0.010 0.000 0.208 300 L C 1.656 178.353 176.870 -0.288 0.000 1.073 300 L CA 1.824 56.491 54.840 -0.288 0.000 0.745 300 L CB -0.556 41.194 42.059 -0.515 0.000 0.894 300 L HN 0.263 nan 8.230 nan 0.000 0.432 301 Y N -0.557 119.750 120.300 0.012 0.000 2.471 301 Y HA 0.114 4.670 4.550 0.010 0.000 0.286 301 Y C 0.725 176.635 175.900 0.016 0.000 1.188 301 Y CA 0.112 58.221 58.100 0.015 0.000 1.286 301 Y CB -0.094 38.377 38.460 0.019 0.000 1.072 301 Y HN 0.258 nan 8.280 nan 0.000 0.517 302 D N 0.692 121.158 120.400 0.110 0.000 2.723 302 D HA -0.180 4.466 4.640 0.010 0.000 0.236 302 D C -0.814 175.538 176.300 0.086 0.000 1.138 302 D CA 0.333 54.378 54.000 0.076 0.000 0.676 302 D CB -0.996 39.840 40.800 0.059 0.000 1.069 302 D HN 0.072 nan 8.370 nan 0.000 0.430 303 I N 0.544 121.175 120.570 0.102 0.000 2.395 303 I HA 0.284 4.460 4.170 0.010 0.000 0.289 303 I C -1.595 174.559 176.117 0.062 0.000 1.023 303 I CA -2.059 59.293 61.300 0.087 0.000 1.350 303 I CB 0.209 38.272 38.000 0.105 0.000 1.409 303 I HN -0.068 nan 8.210 nan 0.000 0.507 304 P HA 0.120 nan 4.420 nan 0.000 0.267 304 P C -0.594 176.730 177.300 0.041 0.000 1.205 304 P CA 0.021 63.144 63.100 0.038 0.000 0.765 304 P CB 0.578 32.295 31.700 0.030 0.000 0.828 305 V N 5.578 125.513 119.914 0.035 0.000 2.444 305 V HA 0.403 4.529 4.120 0.010 0.000 0.294 305 V C 0.227 176.339 176.094 0.030 0.000 1.022 305 V CA -0.405 61.916 62.300 0.036 0.000 0.850 305 V CB 1.485 33.329 31.823 0.035 0.000 0.992 305 V HN 0.398 nan 8.190 nan 0.000 0.426 306 I N 3.547 124.136 120.570 0.031 0.000 2.433 306 I HA 0.386 4.563 4.170 0.010 0.000 0.292 306 I C 0.294 176.429 176.117 0.030 0.000 1.001 306 I CA -0.406 60.911 61.300 0.028 0.000 1.119 306 I CB 1.857 39.874 38.000 0.028 0.000 1.289 306 I HN 0.571 nan 8.210 nan 0.000 0.438 307 E N 5.395 125.610 120.200 0.026 0.000 2.223 307 E HA 0.134 4.490 4.350 0.010 0.000 0.282 307 E C -0.964 175.651 176.600 0.025 0.000 1.046 307 E CA 0.097 56.512 56.400 0.025 0.000 0.857 307 E CB 0.952 30.664 29.700 0.019 0.000 1.055 307 E HN 0.342 nan 8.360 nan 0.000 0.409 308 D N 4.784 125.202 120.400 0.029 0.000 2.337 308 D HA 0.120 4.766 4.640 0.010 0.000 0.238 308 D C 0.699 177.020 176.300 0.035 0.000 1.331 308 D CA -0.333 53.687 54.000 0.033 0.000 0.967 308 D CB 0.387 41.213 40.800 0.043 0.000 1.382 308 D HN 0.367 nan 8.370 nan 0.000 0.549 309 I N 2.829 123.413 120.570 0.024 0.000 2.127 309 I HA -0.159 4.017 4.170 0.010 0.000 0.241 309 I C -0.728 175.409 176.117 0.033 0.000 1.075 309 I CA 1.123 62.434 61.300 0.019 0.000 1.334 309 I CB -0.810 37.194 38.000 0.006 0.000 1.040 309 I HN 0.342 nan 8.210 nan 0.000 0.405 310 P HA -0.157 nan 4.420 nan 0.000 0.217 310 P C 1.785 179.136 177.300 0.085 0.000 1.150 310 P CA 1.128 64.258 63.100 0.049 0.000 0.832 310 P CB 0.027 31.748 31.700 0.035 0.000 0.787 311 L N -0.272 121.007 121.223 0.093 0.000 2.072 311 L HA 0.004 4.350 4.340 0.010 0.000 0.205 311 L C 2.266 179.217 176.870 0.135 0.000 1.079 311 L CA 1.807 56.734 54.840 0.146 0.000 0.752 311 L CB -1.572 40.565 42.059 0.130 0.000 0.906 311 L HN -0.130 nan 8.230 nan 0.000 0.436 312 A N -0.274 122.599 122.820 0.089 0.000 1.883 312 A HA -0.243 4.083 4.320 0.010 0.000 0.217 312 A C 2.430 180.075 177.584 0.102 0.000 1.186 312 A CA 1.988 54.072 52.037 0.077 0.000 0.624 312 A CB -0.549 18.478 19.000 0.046 0.000 0.822 312 A HN 0.496 nan 8.150 nan 0.000 0.444 313 R N 0.081 120.635 120.500 0.091 0.000 2.075 313 R HA -0.102 4.244 4.340 0.010 0.000 0.232 313 R C 2.676 179.071 176.300 0.158 0.000 1.126 313 R CA 1.654 57.818 56.100 0.107 0.000 0.963 313 R CB -0.398 29.942 30.300 0.067 0.000 0.858 313 R HN 0.738 nan 8.270 nan 0.000 0.435 314 S N 1.153 116.958 115.700 0.176 0.000 2.355 314 S HA -0.100 4.376 4.470 0.010 0.000 0.222 314 S C 2.093 176.843 174.600 0.250 0.000 1.031 314 S CA 0.858 59.214 58.200 0.259 0.000 0.993 314 S CB -0.534 62.867 63.200 0.334 0.000 0.859 314 S HN 0.179 nan 8.310 nan 0.000 0.453 315 L N -0.363 120.932 121.223 0.121 0.000 2.046 315 L HA -0.078 4.268 4.340 0.010 0.000 0.208 315 L C 2.653 179.446 176.870 -0.127 0.000 1.077 315 L CA 1.935 56.664 54.840 -0.184 0.000 0.747 315 L CB -0.717 41.239 42.059 -0.172 0.000 0.896 315 L HN 0.301 nan 8.230 nan 0.000 0.432 316 Y N 0.924 121.164 120.300 -0.101 0.000 2.128 316 Y HA -0.363 4.195 4.550 0.013 0.000 0.284 316 Y C 2.787 178.594 175.900 -0.154 0.000 1.154 316 Y CA 2.134 60.170 58.100 -0.107 0.000 1.149 316 Y CB -0.012 38.426 38.460 -0.037 0.000 0.976 316 Y HN 0.041 nan 8.280 nan 0.000 0.505 317 K N -0.395 120.007 120.400 0.002 0.000 2.097 317 K HA -0.151 4.176 4.320 0.010 0.000 0.205 317 K C 1.493 177.996 176.600 -0.161 0.000 1.050 317 K CA 1.769 58.040 56.287 -0.026 0.000 0.938 317 K CB -0.065 32.492 32.500 0.093 0.000 0.718 317 K HN 0.347 nan 8.250 nan 0.000 0.442 318 N N -0.331 118.270 118.700 -0.164 0.000 2.463 318 N HA 0.052 4.798 4.740 0.010 0.000 0.183 318 N C -0.272 175.096 175.510 -0.236 0.000 1.064 318 N CA 0.318 53.313 53.050 -0.090 0.000 0.879 318 N CB 0.903 39.492 38.487 0.170 0.000 1.148 318 N HN 0.070 nan 8.380 nan 0.000 0.451 319 I N 2.488 122.811 120.570 -0.410 0.000 2.405 319 I HA 0.232 4.408 4.170 0.010 0.000 0.280 319 I C -0.163 175.714 176.117 -0.400 0.000 1.027 319 I CA -0.578 60.527 61.300 -0.325 0.000 1.161 319 I CB 0.150 37.938 38.000 -0.352 0.000 1.300 319 I HN -0.052 nan 8.210 nan 0.000 0.463 320 H N 4.009 123.004 119.070 -0.124 0.000 2.509 320 H HA 0.316 4.875 4.556 0.006 0.000 0.359 320 H C 0.220 175.481 175.328 -0.112 0.000 1.253 320 H CA -0.394 55.572 56.048 -0.138 0.000 1.373 320 H CB 0.894 30.584 29.762 -0.121 0.000 1.555 320 H HN 0.295 nan 8.280 nan 0.000 0.586 321 K N 0.724 121.137 120.400 0.022 0.000 2.484 321 K HA 0.090 4.417 4.320 0.010 0.000 0.280 321 K C 0.914 177.489 176.600 -0.041 0.000 1.013 321 K CA 0.992 57.266 56.287 -0.022 0.000 1.029 321 K CB 0.254 32.742 32.500 -0.021 0.000 0.902 321 K HN 0.971 nan 8.250 nan 0.000 0.481 322 G N 2.019 110.774 108.800 -0.076 0.000 2.195 322 G HA2 -0.284 3.682 3.960 0.010 0.000 0.246 322 G HA3 -0.284 3.682 3.960 0.010 0.000 0.246 322 G C -0.103 174.687 174.900 -0.184 0.000 0.984 322 G CA -0.170 44.856 45.100 -0.123 0.000 0.633 322 G HN 0.596 nan 8.290 nan 0.000 0.525 323 Q N -0.392 119.331 119.800 -0.129 0.000 2.222 323 Q HA 0.589 4.936 4.340 0.010 0.000 0.252 323 Q C -0.387 175.542 176.000 -0.118 0.000 0.926 323 Q CA -0.799 54.928 55.803 -0.127 0.000 0.899 323 Q CB 1.136 29.867 28.738 -0.012 0.000 1.250 323 Q HN 0.443 nan 8.270 nan 0.000 0.441 324 Y N 1.252 121.590 120.300 0.064 0.000 2.397 324 Y HA 0.092 4.645 4.550 0.006 0.000 0.335 324 Y C 1.074 177.024 175.900 0.082 0.000 1.213 324 Y CA -0.856 57.295 58.100 0.086 0.000 1.391 324 Y CB 0.356 38.884 38.460 0.114 0.000 1.293 324 Y HN 0.502 nan 8.280 nan 0.000 0.557 325 I N 0.202 120.936 120.570 0.274 0.000 2.948 325 I HA 0.142 4.318 4.170 0.010 0.000 0.290 325 I C 0.409 176.759 176.117 0.389 0.000 1.226 325 I CA -0.474 60.950 61.300 0.206 0.000 1.413 325 I CB 0.443 38.569 38.000 0.209 0.000 1.352 325 I HN 0.600 nan 8.210 nan 0.000 0.597 326 T N 0.414 115.186 114.554 0.363 0.000 2.923 326 T HA 0.256 4.612 4.350 0.010 0.000 0.281 326 T C 0.761 175.359 174.700 -0.170 0.000 0.995 326 T CA -0.363 61.876 62.100 0.233 0.000 0.985 326 T CB 1.746 70.732 68.868 0.196 0.000 1.114 326 T HN 0.844 nan 8.240 nan 0.000 0.548 327 E N 0.073 119.882 120.200 -0.652 0.000 2.118 327 E HA -0.221 4.135 4.350 0.010 0.000 0.195 327 E C 1.134 177.258 176.600 -0.793 0.000 0.992 327 E CA 1.523 57.065 56.400 -1.430 0.000 0.804 327 E CB -0.215 29.035 29.700 -0.750 0.000 0.741 327 E HN 0.647 nan 8.360 nan 0.000 0.458 328 D N -0.725 119.417 120.400 -0.429 0.000 2.309 328 D HA -0.144 4.502 4.640 0.010 0.000 0.212 328 D C 0.955 176.989 176.300 -0.444 0.000 0.968 328 D CA 0.818 54.569 54.000 -0.415 0.000 0.882 328 D CB -0.098 40.415 40.800 -0.479 0.000 0.918 328 D HN 0.298 nan 8.370 nan 0.000 0.503 329 F N -1.137 118.753 119.950 -0.100 0.000 2.754 329 F HA 0.215 4.744 4.527 0.004 0.000 0.297 329 F C 1.828 177.729 175.800 0.169 0.000 1.122 329 F CA -0.178 57.845 58.000 0.039 0.000 1.400 329 F CB -0.226 38.822 39.000 0.080 0.000 1.117 329 F HN -0.067 nan 8.300 nan 0.000 0.587 330 F N 0.657 120.687 119.950 0.134 0.000 2.069 330 F HA -0.257 4.280 4.527 0.016 0.000 0.298 330 F C 2.569 178.395 175.800 0.043 0.000 1.113 330 F CA 1.039 59.084 58.000 0.074 0.000 1.214 330 F CB -0.221 38.801 39.000 0.038 0.000 0.978 330 F HN -0.012 nan 8.300 nan 0.000 0.474 331 E N 0.654 120.986 120.200 0.221 0.000 2.047 331 E HA -0.122 4.234 4.350 0.010 0.000 0.191 331 E C -0.747 175.909 176.600 0.093 0.000 0.987 331 E CA 1.185 57.656 56.400 0.118 0.000 0.799 331 E CB -1.432 28.310 29.700 0.069 0.000 0.752 331 E HN 0.110 nan 8.360 nan 0.000 0.449 332 P HA -0.121 nan 4.420 nan 0.000 0.216 332 P C 1.436 178.803 177.300 0.111 0.000 1.150 332 P CA 1.038 64.195 63.100 0.095 0.000 0.837 332 P CB 0.027 31.791 31.700 0.107 0.000 0.786 333 V N 0.091 120.097 119.914 0.153 0.000 2.453 333 V HA -0.181 3.945 4.120 0.010 0.000 0.247 333 V C 2.538 178.660 176.094 0.047 0.000 1.048 333 V CA 1.928 64.295 62.300 0.111 0.000 1.049 333 V CB -1.708 30.199 31.823 0.139 0.000 0.672 333 V HN 0.084 nan 8.190 nan 0.000 0.457 334 A N -0.347 122.497 122.820 0.041 0.000 1.883 334 A HA -0.335 3.991 4.320 0.010 0.000 0.217 334 A C 2.171 179.757 177.584 0.002 0.000 1.186 334 A CA 2.265 54.300 52.037 -0.003 0.000 0.624 334 A CB -0.523 18.482 19.000 0.009 0.000 0.822 334 A HN 0.617 nan 8.150 nan 0.000 0.444 335 Q N -1.129 118.685 119.800 0.023 0.000 2.079 335 Q HA -0.114 4.232 4.340 0.010 0.000 0.200 335 Q C 2.099 178.108 176.000 0.014 0.000 0.974 335 Q CA 1.370 57.184 55.803 0.017 0.000 0.840 335 Q CB -0.356 28.397 28.738 0.024 0.000 0.898 335 Q HN 0.631 nan 8.270 nan 0.000 0.430 336 L N 0.669 121.907 121.223 0.025 0.000 2.012 336 L HA -0.186 4.160 4.340 0.010 0.000 0.210 336 L C 1.955 178.830 176.870 0.008 0.000 1.073 336 L CA 1.730 56.584 54.840 0.024 0.000 0.748 336 L CB -0.307 41.776 42.059 0.040 0.000 0.891 336 L HN 0.210 nan 8.230 nan 0.000 0.431 337 I N -0.240 120.326 120.570 -0.006 0.000 2.286 337 I HA -0.276 3.900 4.170 0.010 0.000 0.248 337 I C 2.597 178.694 176.117 -0.033 0.000 1.115 337 I CA 1.528 62.813 61.300 -0.025 0.000 1.392 337 I CB -0.333 37.629 38.000 -0.062 0.000 1.065 337 I HN 0.397 nan 8.210 nan 0.000 0.418 338 R N 0.973 121.455 120.500 -0.031 0.000 2.189 338 R HA -0.026 4.320 4.340 0.010 0.000 0.218 338 R C 2.017 178.303 176.300 -0.025 0.000 1.074 338 R CA 1.014 57.092 56.100 -0.037 0.000 0.991 338 R CB -0.625 29.655 30.300 -0.034 0.000 0.883 338 R HN 0.300 nan 8.270 nan 0.000 0.457 339 I N 1.524 122.087 120.570 -0.012 0.000 2.252 339 I HA -0.184 3.992 4.170 0.010 0.000 0.245 339 I C 2.584 178.697 176.117 -0.006 0.000 1.102 339 I CA 1.402 62.699 61.300 -0.005 0.000 1.385 339 I CB -0.252 37.750 38.000 0.004 0.000 1.064 339 I HN 0.329 nan 8.210 nan 0.000 0.414 340 A N 0.407 123.224 122.820 -0.005 0.000 1.935 340 A HA 0.214 4.540 4.320 0.010 0.000 0.214 340 A C 1.114 178.693 177.584 -0.008 0.000 1.178 340 A CA 0.812 52.849 52.037 -0.000 0.000 0.640 340 A CB -0.109 18.895 19.000 0.008 0.000 0.825 340 A HN 0.312 nan 8.150 nan 0.000 0.447 341 I N -0.719 119.836 120.570 -0.024 0.000 2.686 341 I HA 0.282 4.458 4.170 0.010 0.000 0.295 341 I C -1.637 174.443 176.117 -0.062 0.000 1.114 341 I CA -0.827 60.450 61.300 -0.037 0.000 1.038 341 I CB 2.294 40.270 38.000 -0.040 0.000 1.238 341 I HN -0.153 nan 8.210 nan 0.000 0.420 342 D N 6.104 126.465 120.400 -0.065 0.000 2.441 342 D HA 0.316 4.962 4.640 0.010 0.000 0.221 342 D C -0.628 175.593 176.300 -0.132 0.000 1.156 342 D CA -0.181 53.770 54.000 -0.082 0.000 0.896 342 D CB 0.624 41.391 40.800 -0.055 0.000 1.028 342 D HN 0.145 nan 8.370 nan 0.000 0.509 343 L N 2.108 123.205 121.223 -0.209 0.000 2.312 343 L HA 0.327 4.673 4.340 0.010 0.000 0.281 343 L C 1.215 177.931 176.870 -0.255 0.000 1.070 343 L CA -0.053 54.568 54.840 -0.364 0.000 0.805 343 L CB 1.191 42.807 42.059 -0.739 0.000 1.174 343 L HN 0.331 nan 8.230 nan 0.000 0.434 344 D N 0.712 120.994 120.400 -0.197 0.000 3.328 344 D HA -0.219 4.427 4.640 0.010 0.000 0.215 344 D C -0.414 175.814 176.300 -0.120 0.000 1.170 344 D CA 2.497 56.359 54.000 -0.229 0.000 2.173 344 D CB -0.454 40.078 40.800 -0.447 0.000 1.262 344 D HN 0.716 nan 8.370 nan 0.000 0.512 345 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 345 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 345 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 345 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 345 Y HN 0.000 nan 8.280 nan 0.000 0.758