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 1qac_1_B DATA FIRST_RESID 301 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcLQ YYSTPYSFGQ DATA SEQUENCE GTKLEIKR 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 301 D HA 0.000 nan 4.640 nan 0.000 0.175 301 D C 0.000 176.322 176.300 0.036 0.000 2.045 301 D CA 0.000 54.023 54.000 0.037 0.000 0.868 301 D CB 0.000 40.822 40.800 0.036 0.000 0.688 302 I N 0.963 121.560 120.570 0.045 0.000 2.533 302 I HA 0.157 4.312 4.170 -0.025 0.000 0.284 302 I C 0.218 176.353 176.117 0.030 0.000 1.109 302 I CA -0.310 61.008 61.300 0.029 0.000 1.412 302 I CB 0.669 38.681 38.000 0.022 0.000 1.396 302 I HN -0.028 nan 8.210 nan 0.000 0.543 303 V N 7.459 127.389 119.914 0.027 0.000 2.435 303 V HA 0.369 4.474 4.120 -0.025 0.000 0.290 303 V C 0.225 176.341 176.094 0.037 0.000 1.030 303 V CA -0.670 61.651 62.300 0.036 0.000 0.881 303 V CB 1.609 33.454 31.823 0.037 0.000 0.983 303 V HN 0.560 nan 8.190 nan 0.000 0.445 304 M N 3.531 123.158 119.600 0.046 0.000 2.101 304 M HA 0.369 4.834 4.480 -0.025 0.000 0.340 304 M C -0.143 176.201 176.300 0.074 0.000 1.057 304 M CA -0.203 55.126 55.300 0.049 0.000 0.984 304 M CB 0.971 33.589 32.600 0.030 0.000 1.560 304 M HN 0.524 nan 8.290 nan 0.000 0.435 305 T N 3.493 118.094 114.554 0.079 0.000 2.781 305 T HA 0.365 4.700 4.350 -0.025 0.000 0.305 305 T C 0.043 174.808 174.700 0.108 0.000 1.001 305 T CA -0.360 61.792 62.100 0.086 0.000 0.950 305 T CB 0.953 69.864 68.868 0.072 0.000 0.955 305 T HN 0.553 nan 8.240 nan 0.000 0.471 306 Q N 2.468 122.339 119.800 0.118 0.000 2.226 306 Q HA 0.672 4.997 4.340 -0.025 0.000 0.256 306 Q C -0.717 175.360 176.000 0.127 0.000 0.962 306 Q CA -0.617 55.275 55.803 0.150 0.000 0.887 306 Q CB 1.062 29.901 28.738 0.168 0.000 1.282 306 Q HN 0.783 nan 8.270 nan 0.000 0.449 307 S N 2.183 117.967 115.700 0.140 0.000 2.552 307 S HA 0.630 5.085 4.470 -0.025 0.000 0.272 307 S C -2.952 171.704 174.600 0.093 0.000 1.150 307 S CA -1.147 57.112 58.200 0.099 0.000 0.849 307 S CB 1.929 65.176 63.200 0.079 0.000 1.113 307 S HN 0.544 nan 8.310 nan 0.000 0.458 308 P HA 0.406 nan 4.420 nan 0.000 0.279 308 P C -0.349 176.979 177.300 0.047 0.000 1.276 308 P CA -0.261 62.867 63.100 0.047 0.000 0.801 308 P CB 0.750 32.467 31.700 0.029 0.000 1.127 309 D N -1.187 119.236 120.400 0.038 0.000 2.162 309 D HA -0.023 4.602 4.640 -0.025 0.000 0.203 309 D C 0.827 177.142 176.300 0.024 0.000 0.967 309 D CA 1.454 55.473 54.000 0.031 0.000 0.840 309 D CB 0.133 40.951 40.800 0.030 0.000 0.972 309 D HN 0.268 nan 8.370 nan 0.000 0.482 310 S N -0.490 115.225 115.700 0.024 0.000 2.548 310 S HA 0.563 5.018 4.470 -0.025 0.000 0.286 310 S C -1.757 172.854 174.600 0.020 0.000 1.098 310 S CA -0.762 57.452 58.200 0.023 0.000 0.930 310 S CB 1.433 64.645 63.200 0.020 0.000 1.070 310 S HN 0.009 nan 8.310 nan 0.000 0.480 311 L N 3.750 124.986 121.223 0.021 0.000 2.482 311 L HA 0.800 5.125 4.340 -0.025 0.000 0.269 311 L C -0.590 176.286 176.870 0.010 0.000 0.967 311 L CA -0.151 54.694 54.840 0.009 0.000 0.851 311 L CB 1.380 43.437 42.059 -0.002 0.000 1.242 311 L HN 0.811 nan 8.230 nan 0.000 0.404 312 A N 5.234 128.056 122.820 0.004 0.000 2.252 312 A HA 0.731 5.036 4.320 -0.025 0.000 0.309 312 A C -0.457 177.124 177.584 -0.005 0.000 1.285 312 A CA -0.081 51.958 52.037 0.004 0.000 0.900 312 A CB 0.526 19.528 19.000 0.004 0.000 1.157 312 A HN 1.077 nan 8.150 nan 0.000 0.536 313 V N 0.260 120.170 119.914 -0.006 0.000 3.113 313 V HA 0.901 5.006 4.120 -0.025 0.000 0.316 313 V C -0.013 176.073 176.094 -0.014 0.000 1.125 313 V CA -0.671 61.618 62.300 -0.018 0.000 1.026 313 V CB 1.770 33.574 31.823 -0.031 0.000 1.080 313 V HN 0.675 nan 8.190 nan 0.000 0.444 314 S N 1.664 117.351 115.700 -0.021 0.000 2.537 314 S HA 0.703 5.158 4.470 -0.025 0.000 0.301 314 S C -0.322 174.264 174.600 -0.024 0.000 1.092 314 S CA -0.679 57.510 58.200 -0.018 0.000 1.048 314 S CB 1.392 64.581 63.200 -0.018 0.000 1.053 314 S HN 0.754 nan 8.310 nan 0.000 0.501 315 L N 2.108 123.320 121.223 -0.018 0.000 2.543 315 L HA 0.235 4.561 4.340 -0.025 0.000 0.285 315 L C 1.591 178.442 176.870 -0.031 0.000 1.236 315 L CA 0.781 55.608 54.840 -0.022 0.000 0.871 315 L CB -0.312 41.739 42.059 -0.013 0.000 1.121 315 L HN 1.107 nan 8.230 nan 0.000 0.501 316 G N 0.507 109.281 108.800 -0.043 0.000 2.205 316 G HA2 -0.292 3.653 3.960 -0.025 0.000 0.261 316 G HA3 -0.292 3.653 3.960 -0.025 0.000 0.261 316 G C 0.209 175.074 174.900 -0.057 0.000 0.980 316 G CA 0.436 45.507 45.100 -0.048 0.000 0.632 316 G HN 0.886 nan 8.290 nan 0.000 0.533 317 E N 0.045 120.210 120.200 -0.059 0.000 2.312 317 E HA 0.768 5.103 4.350 -0.025 0.000 0.259 317 E C 0.342 176.889 176.600 -0.089 0.000 1.122 317 E CA 0.066 56.428 56.400 -0.064 0.000 0.922 317 E CB 0.445 30.114 29.700 -0.052 0.000 1.109 317 E HN 0.913 nan 8.360 nan 0.000 0.442 318 R N -0.215 120.232 120.500 -0.089 0.000 2.294 318 R HA 0.610 4.935 4.340 -0.025 0.000 0.319 318 R C -0.690 175.540 176.300 -0.118 0.000 0.984 318 R CA 0.037 56.069 56.100 -0.114 0.000 0.861 318 R CB 1.182 31.422 30.300 -0.099 0.000 1.104 318 R HN 0.697 nan 8.270 nan 0.000 0.451 319 A N 3.163 125.889 122.820 -0.157 0.000 2.317 319 A HA 0.555 4.860 4.320 -0.025 0.000 0.327 319 A C -0.855 176.619 177.584 -0.183 0.000 1.178 319 A CA -0.542 51.399 52.037 -0.160 0.000 0.817 319 A CB 1.720 20.606 19.000 -0.189 0.000 1.189 319 A HN 0.716 nan 8.150 nan 0.000 0.489 320 T N 2.715 117.182 114.554 -0.145 0.000 2.841 320 T HA 0.572 4.907 4.350 -0.025 0.000 0.285 320 T C -0.541 174.087 174.700 -0.120 0.000 0.991 320 T CA 0.010 62.025 62.100 -0.142 0.000 0.966 320 T CB 0.577 69.391 68.868 -0.090 0.000 0.962 320 T HN 0.465 nan 8.240 nan 0.000 0.438 321 I N 3.446 123.920 120.570 -0.159 0.000 2.509 321 I HA 0.455 4.610 4.170 -0.025 0.000 0.293 321 I C -0.087 176.066 176.117 0.061 0.000 1.020 321 I CA -0.924 60.340 61.300 -0.060 0.000 1.088 321 I CB 1.844 39.784 38.000 -0.100 0.000 1.267 321 I HN 0.483 nan 8.210 nan 0.000 0.430 322 N N 5.093 123.905 118.700 0.187 0.000 2.370 322 N HA 0.539 5.264 4.740 -0.025 0.000 0.303 322 N C -1.820 173.915 175.510 0.375 0.000 1.103 322 N CA -0.224 52.989 53.050 0.271 0.000 0.848 322 N CB 2.522 41.100 38.487 0.151 0.000 1.235 322 N HN 0.721 nan 8.380 nan 0.000 0.496 323 c N 2.861 121.707 118.600 0.411 0.000 2.811 323 c HA 0.533 5.089 4.570 -0.025 0.000 0.352 323 c C -1.455 172.807 174.090 0.288 0.000 1.098 323 c CA -0.691 55.819 56.329 0.302 0.000 1.295 323 c CB 0.272 42.894 42.510 0.185 0.000 1.758 323 c HN 0.745 nan 8.230 nan 0.000 0.488 324 K N 3.797 124.312 120.400 0.193 0.000 2.324 324 K HA 0.636 4.941 4.320 -0.025 0.000 0.253 324 K C -0.407 176.277 176.600 0.141 0.000 0.932 324 K CA -0.192 56.198 56.287 0.171 0.000 0.799 324 K CB 2.122 34.681 32.500 0.098 0.000 1.154 324 K HN 0.795 nan 8.250 nan 0.000 0.425 325 S N -0.099 115.699 115.700 0.163 0.000 2.541 325 S HA 0.080 4.535 4.470 -0.025 0.000 0.283 325 S C 1.040 175.670 174.600 0.049 0.000 1.196 325 S CA -0.709 57.546 58.200 0.091 0.000 1.062 325 S CB 1.538 64.796 63.200 0.097 0.000 1.009 325 S HN 0.656 nan 8.310 nan 0.000 0.502 326 S N 2.169 117.884 115.700 0.026 0.000 2.537 326 S HA -0.128 4.327 4.470 -0.025 0.000 0.240 326 S C 1.607 176.203 174.600 -0.006 0.000 0.981 326 S CA 0.787 58.995 58.200 0.014 0.000 0.948 326 S CB -1.303 61.906 63.200 0.015 0.000 0.759 326 S HN 2.042 nan 8.310 nan 0.000 0.531 327 S N 2.376 118.094 115.700 0.029 0.000 1.971 327 S HA -0.433 4.022 4.470 -0.025 0.000 0.213 327 S C 0.940 175.543 174.600 0.005 0.000 1.054 327 S CA 2.009 60.218 58.200 0.016 0.000 1.702 327 S CB -2.561 60.647 63.200 0.014 0.000 2.322 327 S HN 0.958 nan 8.310 nan 0.000 0.569 328 N N 0.952 119.654 118.700 0.004 0.000 2.205 328 N HA 0.438 5.164 4.740 -0.025 0.000 0.201 328 N C 0.375 175.843 175.510 -0.070 0.000 1.128 328 N CA 0.647 53.668 53.050 -0.048 0.000 0.867 328 N CB 0.204 38.634 38.487 -0.095 0.000 0.996 328 N HN 0.845 nan 8.380 nan 0.000 0.503 329 S N -0.757 114.934 115.700 -0.014 0.000 3.587 329 S HA -0.201 4.254 4.470 -0.025 0.000 0.337 329 S C -0.489 174.092 174.600 -0.032 0.000 1.119 329 S CA 0.742 58.939 58.200 -0.005 0.000 0.976 329 S CB -1.522 61.667 63.200 -0.018 0.000 0.922 329 S HN 0.588 nan 8.310 nan 0.000 0.503 330 K N 1.279 121.649 120.400 -0.050 0.000 2.164 330 K HA 0.370 4.675 4.320 -0.025 0.000 0.258 330 K C -0.208 176.470 176.600 0.130 0.000 0.951 330 K CA -0.825 55.372 56.287 -0.150 0.000 0.844 330 K CB 0.708 32.761 32.500 -0.745 0.000 1.099 330 K HN 0.102 nan 8.250 nan 0.000 0.435 331 N N 2.302 121.115 118.700 0.189 0.000 2.419 331 N HA 0.087 4.812 4.740 -0.025 0.000 0.264 331 N C -0.861 174.792 175.510 0.240 0.000 1.031 331 N CA -0.140 53.078 53.050 0.279 0.000 0.951 331 N CB 0.578 39.251 38.487 0.311 0.000 1.101 331 N HN 0.419 nan 8.380 nan 0.000 0.488 332 Y N 2.355 122.641 120.300 -0.023 0.000 2.724 332 Y HA 0.181 4.714 4.550 -0.028 0.000 0.354 332 Y C 0.239 175.589 175.900 -0.918 0.000 1.270 332 Y CA -0.131 57.593 58.100 -0.626 0.000 1.902 332 Y CB -0.048 38.093 38.460 -0.532 0.000 1.981 332 Y HN 0.279 nan 8.280 nan 0.000 0.428 333 L N 1.451 122.394 121.223 -0.467 0.000 2.410 333 L HA 0.891 5.216 4.340 -0.025 0.000 0.270 333 L C -0.982 175.811 176.870 -0.127 0.000 0.983 333 L CA -0.557 54.014 54.840 -0.447 0.000 0.822 333 L CB 1.497 42.999 42.059 -0.929 0.000 1.285 333 L HN 0.271 nan 8.230 nan 0.000 0.409 334 A N 4.077 126.843 122.820 -0.090 0.000 2.479 334 A HA 0.843 5.148 4.320 -0.025 0.000 0.296 334 A C -2.238 175.247 177.584 -0.166 0.000 1.121 334 A CA -0.525 51.511 52.037 -0.002 0.000 0.743 334 A CB 1.256 20.328 19.000 0.119 0.000 1.323 334 A HN 0.721 nan 8.150 nan 0.000 0.415 335 W N -0.124 121.210 121.300 0.056 0.000 2.656 335 W HA 0.669 5.316 4.660 -0.022 0.000 0.327 335 W C -1.281 175.252 176.519 0.025 0.000 1.041 335 W CA 0.053 57.498 57.345 0.165 0.000 1.229 335 W CB 1.563 31.111 29.460 0.147 0.000 1.397 335 W HN 0.603 nan 8.180 nan 0.000 0.479 336 Y N 1.256 121.827 120.300 0.452 0.000 2.524 336 Y HA 0.425 4.965 4.550 -0.016 0.000 0.344 336 Y C -0.019 176.039 175.900 0.262 0.000 1.012 336 Y CA -1.379 56.901 58.100 0.299 0.000 1.068 336 Y CB 2.174 40.793 38.460 0.265 0.000 1.249 336 Y HN 0.304 nan 8.280 nan 0.000 0.468 337 Q N 2.153 122.067 119.800 0.190 0.000 2.337 337 Q HA 0.410 4.735 4.340 -0.025 0.000 0.266 337 Q C -1.585 174.379 176.000 -0.060 0.000 1.023 337 Q CA -0.919 54.800 55.803 -0.140 0.000 0.829 337 Q CB 1.894 30.507 28.738 -0.209 0.000 1.306 337 Q HN 0.802 nan 8.270 nan 0.000 0.449 338 Q N 3.690 123.414 119.800 -0.126 0.000 2.490 338 Q HA 0.317 4.642 4.340 -0.025 0.000 0.255 338 Q C -1.333 174.627 176.000 -0.065 0.000 0.997 338 Q CA -0.407 55.376 55.803 -0.034 0.000 0.709 338 Q CB 1.117 29.893 28.738 0.063 0.000 1.255 338 Q HN 0.499 nan 8.270 nan 0.000 0.486 339 K N 2.801 123.166 120.400 -0.058 0.000 2.138 339 K HA 0.352 4.657 4.320 -0.025 0.000 0.251 339 K C -2.374 174.216 176.600 -0.017 0.000 1.015 339 K CA -1.654 54.612 56.287 -0.035 0.000 0.917 339 K CB 0.231 32.721 32.500 -0.018 0.000 1.021 339 K HN 0.395 nan 8.250 nan 0.000 0.485 340 P HA -0.030 nan 4.420 nan 0.000 0.266 340 P C 0.249 177.546 177.300 -0.006 0.000 1.195 340 P CA 0.657 63.756 63.100 -0.003 0.000 0.768 340 P CB 0.464 32.166 31.700 0.003 0.000 0.838 341 G N 0.719 109.514 108.800 -0.008 0.000 2.180 341 G HA2 -0.222 3.723 3.960 -0.025 0.000 0.263 341 G HA3 -0.222 3.723 3.960 -0.025 0.000 0.263 341 G C -0.008 174.883 174.900 -0.014 0.000 0.989 341 G CA -0.061 45.033 45.100 -0.011 0.000 0.692 341 G HN 0.540 nan 8.290 nan 0.000 0.526 342 Q N -0.227 119.563 119.800 -0.017 0.000 2.413 342 Q HA 0.534 4.859 4.340 -0.025 0.000 0.276 342 Q C -2.336 173.647 176.000 -0.028 0.000 1.099 342 Q CA -1.704 54.088 55.803 -0.019 0.000 0.814 342 Q CB 2.582 31.311 28.738 -0.015 0.000 1.379 342 Q HN 0.312 nan 8.270 nan 0.000 0.436 343 P HA 0.237 nan 4.420 nan 0.000 0.274 343 P C -2.476 174.807 177.300 -0.029 0.000 1.246 343 P CA -1.190 61.885 63.100 -0.041 0.000 0.795 343 P CB -0.159 31.523 31.700 -0.030 0.000 1.006 344 P HA 0.070 nan 4.420 nan 0.000 0.267 344 P C -0.458 176.924 177.300 0.137 0.000 1.200 344 P CA 0.349 63.455 63.100 0.011 0.000 0.772 344 P CB 0.694 32.316 31.700 -0.129 0.000 0.855 345 K N 3.030 123.540 120.400 0.183 0.000 2.376 345 K HA 0.313 4.618 4.320 -0.025 0.000 0.257 345 K C -0.680 175.954 176.600 0.057 0.000 0.939 345 K CA -1.074 55.282 56.287 0.115 0.000 0.809 345 K CB 1.009 33.512 32.500 0.004 0.000 1.121 345 K HN 0.271 nan 8.250 nan 0.000 0.425 346 L N 5.950 127.102 121.223 -0.119 0.000 2.462 346 L HA 0.104 4.429 4.340 -0.025 0.000 0.272 346 L C 0.048 176.730 176.870 -0.313 0.000 1.166 346 L CA 0.596 55.088 54.840 -0.579 0.000 0.880 346 L CB 0.389 42.143 42.059 -0.509 0.000 1.142 346 L HN 0.875 nan 8.230 nan 0.000 0.473 347 L N 5.207 126.260 121.223 -0.284 0.000 2.433 347 L HA 0.357 4.682 4.340 -0.025 0.000 0.200 347 L C 0.195 177.031 176.870 -0.057 0.000 1.059 347 L CA 0.181 54.920 54.840 -0.169 0.000 0.835 347 L CB 0.127 42.091 42.059 -0.158 0.000 1.076 347 L HN 0.474 nan 8.230 nan 0.000 0.481 348 I N -0.741 119.839 120.570 0.017 0.000 2.722 348 I HA 0.284 4.439 4.170 -0.025 0.000 0.295 348 I C -1.361 174.820 176.117 0.105 0.000 1.161 348 I CA -0.874 60.473 61.300 0.078 0.000 1.032 348 I CB 2.436 40.546 38.000 0.183 0.000 1.244 348 I HN -0.054 nan 8.210 nan 0.000 0.421 349 Y N 0.981 121.232 120.300 -0.082 0.000 2.634 349 Y HA 0.587 5.124 4.550 -0.021 0.000 0.340 349 Y C -0.491 175.416 175.900 0.011 0.000 1.058 349 Y CA -2.348 55.642 58.100 -0.183 0.000 1.081 349 Y CB 0.471 38.594 38.460 -0.561 0.000 1.295 349 Y HN 0.717 nan 8.280 nan 0.000 0.487 350 W N 1.022 122.412 121.300 0.151 0.000 4.849 350 W HA -0.186 4.462 4.660 -0.019 0.000 0.358 350 W C 1.219 177.742 176.519 0.007 0.000 1.331 350 W CA 0.797 58.144 57.345 0.003 0.000 0.844 350 W CB -1.513 27.908 29.460 -0.065 0.000 2.434 350 W HN 1.311 nan 8.180 nan 0.000 1.458 351 A N -2.064 120.901 122.820 0.241 0.000 3.292 351 A HA -0.475 3.830 4.320 -0.025 0.000 0.241 351 A C 1.499 179.252 177.584 0.282 0.000 0.569 351 A CA 3.129 55.331 52.037 0.274 0.000 1.149 351 A CB -2.034 17.199 19.000 0.388 0.000 1.321 351 A HN 1.373 nan 8.150 nan 0.000 0.679 352 S N -2.840 112.966 115.700 0.176 0.000 2.817 352 S HA 0.404 4.859 4.470 -0.025 0.000 0.262 352 S C 0.254 174.855 174.600 0.001 0.000 1.051 352 S CA 0.898 59.161 58.200 0.106 0.000 1.185 352 S CB 0.096 63.358 63.200 0.103 0.000 1.152 352 S HN 0.855 nan 8.310 nan 0.000 0.653 353 T N 3.681 118.166 114.554 -0.114 0.000 2.749 353 T HA 0.361 4.696 4.350 -0.025 0.000 0.295 353 T C -0.004 174.471 174.700 -0.374 0.000 0.936 353 T CA -0.228 61.691 62.100 -0.301 0.000 1.060 353 T CB 0.618 69.150 68.868 -0.559 0.000 0.904 353 T HN 0.269 nan 8.240 nan 0.000 0.500 354 R N 2.191 122.594 120.500 -0.161 0.000 2.490 354 R HA 0.224 4.549 4.340 -0.025 0.000 0.280 354 R C 0.390 176.692 176.300 0.004 0.000 1.077 354 R CA -0.610 55.454 56.100 -0.060 0.000 1.065 354 R CB 0.665 30.968 30.300 0.004 0.000 1.003 354 R HN 0.562 nan 8.270 nan 0.000 0.470 355 E N 1.331 121.575 120.200 0.075 0.000 2.366 355 E HA 0.000 4.335 4.350 -0.025 0.000 0.266 355 E C -0.637 175.999 176.600 0.061 0.000 1.051 355 E CA 0.004 56.490 56.400 0.143 0.000 0.884 355 E CB 1.020 30.747 29.700 0.045 0.000 1.006 355 E HN 0.405 nan 8.360 nan 0.000 0.417 356 S N 2.709 118.446 115.700 0.061 0.000 2.558 356 S HA 0.323 4.778 4.470 -0.025 0.000 0.293 356 S C 1.159 175.768 174.600 0.015 0.000 1.292 356 S CA 1.016 59.237 58.200 0.036 0.000 1.063 356 S CB -0.395 62.823 63.200 0.029 0.000 0.831 356 S HN 1.048 nan 8.310 nan 0.000 0.499 357 G N 2.959 111.770 108.800 0.018 0.000 2.284 357 G HA2 -0.256 3.689 3.960 -0.025 0.000 0.247 357 G HA3 -0.256 3.689 3.960 -0.025 0.000 0.247 357 G C 0.217 175.126 174.900 0.015 0.000 1.012 357 G CA 0.077 45.186 45.100 0.014 0.000 0.618 357 G HN 1.119 nan 8.290 nan 0.000 0.521 358 V N 3.298 123.213 119.914 0.001 0.000 2.585 358 V HA 0.335 4.440 4.120 -0.025 0.000 0.296 358 V C -1.104 175.038 176.094 0.079 0.000 1.035 358 V CA -0.632 61.658 62.300 -0.017 0.000 1.084 358 V CB 0.883 32.659 31.823 -0.079 0.000 0.953 358 V HN 0.228 nan 8.190 nan 0.000 0.483 359 P HA 0.034 nan 4.420 nan 0.000 0.265 359 P C 0.421 177.873 177.300 0.253 0.000 1.187 359 P CA 0.008 63.257 63.100 0.249 0.000 0.766 359 P CB 0.406 32.333 31.700 0.377 0.000 0.820 360 D N 2.547 123.024 120.400 0.129 0.000 2.350 360 D HA -0.125 4.500 4.640 -0.025 0.000 0.216 360 D C 1.586 177.915 176.300 0.049 0.000 0.968 360 D CA 0.801 54.851 54.000 0.083 0.000 0.894 360 D CB -0.001 40.824 40.800 0.041 0.000 0.909 360 D HN 0.548 nan 8.370 nan 0.000 0.520 361 R N 0.036 120.541 120.500 0.009 0.000 2.316 361 R HA 0.006 4.331 4.340 -0.025 0.000 0.202 361 R C 0.174 176.316 176.300 -0.262 0.000 1.029 361 R CA 0.228 56.237 56.100 -0.151 0.000 1.018 361 R CB -0.398 29.756 30.300 -0.242 0.000 0.888 361 R HN -0.038 nan 8.270 nan 0.000 0.471 362 F N 1.975 121.896 119.950 -0.047 0.000 2.410 362 F HA 0.317 4.831 4.527 -0.022 0.000 0.349 362 F C 0.238 175.990 175.800 -0.081 0.000 1.117 362 F CA -0.503 57.452 58.000 -0.075 0.000 1.104 362 F CB 1.764 40.742 39.000 -0.037 0.000 1.122 362 F HN 0.038 nan 8.300 nan 0.000 0.483 363 S N 1.486 117.202 115.700 0.027 0.000 2.540 363 S HA 0.865 5.320 4.470 -0.025 0.000 0.275 363 S C -0.647 173.914 174.600 -0.066 0.000 1.123 363 S CA -0.916 57.280 58.200 -0.007 0.000 0.907 363 S CB 1.607 64.791 63.200 -0.026 0.000 1.081 363 S HN 0.885 nan 8.310 nan 0.000 0.476 364 G N 0.910 109.707 108.800 -0.004 0.000 2.420 364 G HA2 0.709 4.654 3.960 -0.025 0.000 0.331 364 G HA3 0.709 4.654 3.960 -0.025 0.000 0.331 364 G C -0.527 174.443 174.900 0.116 0.000 1.168 364 G CA -0.628 44.498 45.100 0.042 0.000 0.936 364 G HN 1.417 nan 8.290 nan 0.000 0.479 365 S N -0.532 115.269 115.700 0.168 0.000 2.651 365 S HA 0.949 5.404 4.470 -0.025 0.000 0.279 365 S C -0.076 174.654 174.600 0.216 0.000 1.148 365 S CA -0.200 58.089 58.200 0.148 0.000 0.837 365 S CB 1.750 64.986 63.200 0.060 0.000 1.138 365 S HN 2.557 nan 8.310 nan 0.000 0.478 366 G N -0.296 108.563 108.800 0.099 0.000 2.587 366 G HA2 0.377 4.322 3.960 -0.025 0.000 0.686 366 G HA3 0.377 4.322 3.960 -0.025 0.000 0.686 366 G C -0.632 174.220 174.900 -0.080 0.000 1.236 366 G CA -0.288 44.766 45.100 -0.078 0.000 0.820 366 G HN 1.772 nan 8.290 nan 0.000 0.645 367 S N 0.156 115.681 115.700 -0.293 0.000 2.562 367 S HA 0.867 5.322 4.470 -0.025 0.000 0.274 367 S C 0.864 175.339 174.600 -0.210 0.000 1.160 367 S CA 1.397 59.541 58.200 -0.094 0.000 0.933 367 S CB 1.003 64.212 63.200 0.014 0.000 1.100 367 S HN 2.945 nan 8.310 nan 0.000 0.468 368 G N 3.314 112.100 108.800 -0.024 0.000 4.013 368 G HA2 -0.257 3.688 3.960 -0.025 0.000 0.255 368 G HA3 -0.257 3.688 3.960 -0.025 0.000 0.255 368 G C 0.825 175.736 174.900 0.019 0.000 1.765 368 G CA 1.021 46.111 45.100 -0.018 0.000 1.396 368 G HN 1.868 nan 8.290 nan 0.000 0.605 369 T N -2.599 111.837 114.554 -0.196 0.000 2.993 369 T HA 0.415 4.750 4.350 -0.025 0.000 0.260 369 T C 0.030 174.624 174.700 -0.177 0.000 0.939 369 T CA 1.279 63.361 62.100 -0.031 0.000 0.886 369 T CB 0.997 69.858 68.868 -0.013 0.000 1.209 369 T HN 0.581 nan 8.240 nan 0.000 0.518 370 D N 0.885 120.971 120.400 -0.522 0.000 2.441 370 D HA 0.524 5.150 4.640 -0.025 0.000 0.231 370 D C -1.324 174.647 176.300 -0.549 0.000 1.073 370 D CA -0.780 53.019 54.000 -0.336 0.000 0.850 370 D CB 0.255 40.950 40.800 -0.175 0.000 1.062 370 D HN 0.209 nan 8.370 nan 0.000 0.524 371 F N 1.140 121.185 119.950 0.159 0.000 2.507 371 F HA 0.586 5.100 4.527 -0.021 0.000 0.327 371 F C 0.732 176.759 175.800 0.377 0.000 1.068 371 F CA -0.718 57.446 58.000 0.273 0.000 0.965 371 F CB 2.296 41.490 39.000 0.323 0.000 1.192 371 F HN -0.035 nan 8.300 nan 0.000 0.476 372 T N 2.962 117.810 114.554 0.490 0.000 2.916 372 T HA 0.526 4.861 4.350 -0.025 0.000 0.298 372 T C -1.670 172.955 174.700 -0.125 0.000 1.031 372 T CA -0.479 61.739 62.100 0.197 0.000 0.993 372 T CB 1.767 70.672 68.868 0.063 0.000 1.045 372 T HN 0.439 nan 8.240 nan 0.000 0.454 373 L N 3.125 123.972 121.223 -0.626 0.000 2.313 373 L HA 0.746 5.071 4.340 -0.025 0.000 0.283 373 L C -0.548 176.023 176.870 -0.499 0.000 1.013 373 L CA 0.167 54.431 54.840 -0.961 0.000 0.816 373 L CB 1.491 42.458 42.059 -1.821 0.000 1.236 373 L HN 0.639 nan 8.230 nan 0.000 0.419 374 T N 6.434 120.784 114.554 -0.340 0.000 2.807 374 T HA 0.621 4.956 4.350 -0.025 0.000 0.279 374 T C -0.300 174.230 174.700 -0.282 0.000 0.993 374 T CA -0.133 61.812 62.100 -0.258 0.000 0.970 374 T CB 1.057 69.822 68.868 -0.173 0.000 0.950 374 T HN 0.445 nan 8.240 nan 0.000 0.441 375 I N 3.391 123.765 120.570 -0.327 0.000 2.420 375 I HA 0.319 4.474 4.170 -0.025 0.000 0.282 375 I C 0.569 176.488 176.117 -0.331 0.000 1.019 375 I CA -0.653 60.376 61.300 -0.452 0.000 1.130 375 I CB 1.368 39.052 38.000 -0.527 0.000 1.262 375 I HN 0.651 nan 8.210 nan 0.000 0.454 376 S N 3.274 118.796 115.700 -0.298 0.000 2.687 376 S HA 0.666 5.121 4.470 -0.025 0.000 0.283 376 S C 0.856 175.337 174.600 -0.197 0.000 1.170 376 S CA -0.023 58.056 58.200 -0.201 0.000 1.008 376 S CB 1.589 64.700 63.200 -0.148 0.000 1.026 376 S HN 1.028 nan 8.310 nan 0.000 0.541 377 S N 0.908 116.527 115.700 -0.136 0.000 3.447 377 S HA -0.118 4.337 4.470 -0.025 0.000 0.371 377 S C 0.173 174.698 174.600 -0.125 0.000 0.951 377 S CA 0.267 58.402 58.200 -0.108 0.000 1.269 377 S CB -1.829 61.318 63.200 -0.089 0.000 0.919 377 S HN 1.052 nan 8.310 nan 0.000 0.516 378 L N 0.803 121.947 121.223 -0.131 0.000 2.573 378 L HA 0.177 4.502 4.340 -0.025 0.000 0.290 378 L C 0.553 177.383 176.870 -0.067 0.000 1.247 378 L CA 1.458 56.224 54.840 -0.122 0.000 0.876 378 L CB 0.372 42.372 42.059 -0.099 0.000 1.123 378 L HN 0.783 nan 8.230 nan 0.000 0.505 379 Q N 2.541 122.317 119.800 -0.041 0.000 2.433 379 Q HA 0.472 4.797 4.340 -0.025 0.000 0.279 379 Q C 0.790 176.808 176.000 0.029 0.000 1.105 379 Q CA -0.241 55.562 55.803 -0.001 0.000 0.815 379 Q CB 1.780 30.526 28.738 0.013 0.000 1.403 379 Q HN 0.778 nan 8.270 nan 0.000 0.435 380 A N 0.882 123.719 122.820 0.029 0.000 1.948 380 A HA -0.277 4.029 4.320 -0.025 0.000 0.220 380 A C 1.767 179.387 177.584 0.060 0.000 1.177 380 A CA 2.282 54.342 52.037 0.038 0.000 0.636 380 A CB -0.482 18.535 19.000 0.029 0.000 0.815 380 A HN 0.921 nan 8.150 nan 0.000 0.449 381 E N -0.159 120.083 120.200 0.069 0.000 2.209 381 E HA -0.229 4.106 4.350 -0.025 0.000 0.196 381 E C 0.612 177.297 176.600 0.141 0.000 0.993 381 E CA 1.315 57.770 56.400 0.091 0.000 0.819 381 E CB -0.182 29.575 29.700 0.094 0.000 0.745 381 E HN 0.597 nan 8.360 nan 0.000 0.477 382 D N 0.343 120.846 120.400 0.172 0.000 2.363 382 D HA -0.034 4.591 4.640 -0.025 0.000 0.220 382 D C 0.213 176.684 176.300 0.285 0.000 0.994 382 D CA 0.207 54.381 54.000 0.290 0.000 0.890 382 D CB 0.256 41.189 40.800 0.222 0.000 0.906 382 D HN 0.028 nan 8.370 nan 0.000 0.530 383 V N 1.504 121.518 119.914 0.167 0.000 2.400 383 V HA 0.358 4.463 4.120 -0.025 0.000 0.263 383 V C 0.618 176.782 176.094 0.117 0.000 1.026 383 V CA 0.178 62.563 62.300 0.142 0.000 1.077 383 V CB -0.354 31.518 31.823 0.082 0.000 1.054 383 V HN 0.218 nan 8.190 nan 0.000 0.477 384 A N 4.930 127.836 122.820 0.144 0.000 2.506 384 A HA 0.820 5.125 4.320 -0.025 0.000 0.305 384 A C -1.149 176.409 177.584 -0.042 0.000 1.166 384 A CA -0.533 51.492 52.037 -0.020 0.000 0.638 384 A CB 1.268 20.159 19.000 -0.182 0.000 1.336 384 A HN 0.357 nan 8.150 nan 0.000 0.493 385 V N 0.546 120.362 119.914 -0.165 0.000 2.472 385 V HA 0.558 4.663 4.120 -0.025 0.000 0.290 385 V C -1.298 174.605 176.094 -0.318 0.000 1.037 385 V CA -0.176 62.039 62.300 -0.141 0.000 0.908 385 V CB 0.871 32.636 31.823 -0.098 0.000 0.985 385 V HN 0.647 nan 8.190 nan 0.000 0.454 386 Y N 3.618 123.840 120.300 -0.131 0.000 2.393 386 Y HA 0.719 5.255 4.550 -0.022 0.000 0.341 386 Y C -0.599 175.253 175.900 -0.082 0.000 0.988 386 Y CA -0.835 57.299 58.100 0.057 0.000 1.078 386 Y CB 1.745 40.317 38.460 0.186 0.000 1.203 386 Y HN 0.531 nan 8.280 nan 0.000 0.453 387 Y N 0.939 121.515 120.300 0.460 0.000 2.477 387 Y HA 0.572 5.114 4.550 -0.012 0.000 0.347 387 Y C -0.111 176.016 175.900 0.378 0.000 0.981 387 Y CA -1.709 56.617 58.100 0.377 0.000 1.033 387 Y CB 1.380 39.981 38.460 0.235 0.000 1.245 387 Y HN 0.748 nan 8.280 nan 0.000 0.455 388 c N 2.164 120.882 118.600 0.197 0.000 2.370 388 c HA 0.906 5.461 4.570 -0.025 0.000 0.354 388 c C -0.608 173.439 174.090 -0.072 0.000 1.218 388 c CA -0.953 55.131 56.329 -0.409 0.000 2.154 388 c CB 0.507 42.416 42.510 -1.001 0.000 2.391 388 c HN 0.824 nan 8.230 nan 0.000 0.540 389 L N 2.667 123.773 121.223 -0.196 0.000 2.408 389 L HA 0.665 4.990 4.340 -0.025 0.000 0.268 389 L C -0.704 176.007 176.870 -0.266 0.000 0.986 389 L CA -0.204 54.456 54.840 -0.300 0.000 0.820 389 L CB 2.100 43.922 42.059 -0.396 0.000 1.303 389 L HN 0.964 nan 8.230 nan 0.000 0.411 390 Q N 3.236 122.868 119.800 -0.281 0.000 2.322 390 Q HA 0.461 4.786 4.340 -0.025 0.000 0.265 390 Q C -1.331 174.490 176.000 -0.298 0.000 0.985 390 Q CA -0.164 55.483 55.803 -0.259 0.000 0.849 390 Q CB 1.195 29.826 28.738 -0.178 0.000 1.274 390 Q HN 0.639 nan 8.270 nan 0.000 0.449 391 Y N 0.889 120.936 120.300 -0.422 0.000 2.699 391 Y HA 0.365 4.901 4.550 -0.023 0.000 0.282 391 Y C -0.045 175.675 175.900 -0.301 0.000 1.058 391 Y CA -1.133 56.353 58.100 -1.023 0.000 1.194 391 Y CB -0.216 37.637 38.460 -1.012 0.000 1.193 391 Y HN 0.716 nan 8.280 nan 0.000 0.562 392 Y N 2.142 122.281 120.300 -0.268 0.000 2.176 392 Y HA 0.148 4.682 4.550 -0.026 0.000 0.291 392 Y C 0.643 176.512 175.900 -0.051 0.000 1.122 392 Y CA 0.995 58.959 58.100 -0.226 0.000 1.128 392 Y CB 0.301 38.646 38.460 -0.193 0.000 1.005 392 Y HN 0.253 nan 8.280 nan 0.000 0.509 393 S N -0.755 115.100 115.700 0.258 0.000 2.541 393 S HA 0.422 4.877 4.470 -0.025 0.000 0.271 393 S C -0.515 174.267 174.600 0.302 0.000 1.133 393 S CA -0.452 57.882 58.200 0.223 0.000 0.876 393 S CB 1.210 64.513 63.200 0.172 0.000 1.105 393 S HN 0.369 nan 8.310 nan 0.000 0.470 394 T N 0.604 115.222 114.554 0.107 0.000 2.918 394 T HA 0.542 4.877 4.350 -0.025 0.000 0.302 394 T C -2.231 172.473 174.700 0.007 0.000 1.045 394 T CA -1.087 60.977 62.100 -0.058 0.000 1.114 394 T CB -0.072 68.663 68.868 -0.222 0.000 0.965 394 T HN 0.649 nan 8.240 nan 0.000 0.540 395 P HA 0.193 nan 4.420 nan 0.000 0.280 395 P C -0.726 176.636 177.300 0.104 0.000 1.244 395 P CA -0.613 62.472 63.100 -0.025 0.000 0.784 395 P CB 0.358 32.053 31.700 -0.009 0.000 0.913 396 Y N 0.917 121.196 120.300 -0.035 0.000 2.457 396 Y HA 0.252 4.788 4.550 -0.024 0.000 0.341 396 Y C 1.448 177.277 175.900 -0.119 0.000 1.240 396 Y CA -0.446 57.607 58.100 -0.079 0.000 1.437 396 Y CB 0.232 38.621 38.460 -0.119 0.000 1.328 396 Y HN 0.420 nan 8.280 nan 0.000 0.588 397 S N 1.314 117.001 115.700 -0.021 0.000 2.536 397 S HA 0.765 5.220 4.470 -0.025 0.000 0.271 397 S C -1.259 173.241 174.600 -0.167 0.000 1.134 397 S CA -1.015 57.158 58.200 -0.045 0.000 0.897 397 S CB 1.241 64.463 63.200 0.036 0.000 1.094 397 S HN 0.269 nan 8.310 nan 0.000 0.473 398 F N 1.071 121.022 119.950 0.002 0.000 2.450 398 F HA 0.758 5.260 4.527 -0.042 0.000 0.328 398 F C 1.404 177.243 175.800 0.064 0.000 1.068 398 F CA -0.122 57.884 58.000 0.011 0.000 1.007 398 F CB 1.028 40.020 39.000 -0.014 0.000 1.251 398 F HN 0.948 nan 8.300 nan 0.000 0.492 399 G N -0.697 108.299 108.800 0.327 0.000 2.580 399 G HA2 0.417 4.362 3.960 -0.025 0.000 0.278 399 G HA3 0.417 4.362 3.960 -0.025 0.000 0.278 399 G C 0.578 175.649 174.900 0.286 0.000 1.212 399 G CA 0.133 45.369 45.100 0.227 0.000 0.939 399 G HN 0.785 nan 8.290 nan 0.000 0.513 400 Q N -1.183 118.731 119.800 0.191 0.000 2.181 400 Q HA 0.350 4.675 4.340 -0.025 0.000 0.205 400 Q C 1.654 177.740 176.000 0.143 0.000 0.980 400 Q CA 2.133 58.036 55.803 0.166 0.000 0.862 400 Q CB -0.862 27.940 28.738 0.106 0.000 0.905 400 Q HN 2.733 nan 8.270 nan 0.000 0.429 401 G N -2.489 106.339 108.800 0.047 0.000 2.617 401 G HA2 0.194 4.139 3.960 -0.025 0.000 0.686 401 G HA3 0.194 4.139 3.960 -0.025 0.000 0.686 401 G C -0.360 174.451 174.900 -0.149 0.000 1.214 401 G CA -0.270 44.640 45.100 -0.317 0.000 0.796 401 G HN 0.815 nan 8.290 nan 0.000 0.654 402 T N 1.461 115.930 114.554 -0.141 0.000 2.840 402 T HA 0.762 5.097 4.350 -0.025 0.000 0.287 402 T C 0.431 175.145 174.700 0.024 0.000 0.991 402 T CA 0.234 62.336 62.100 0.004 0.000 0.964 402 T CB 1.479 70.401 68.868 0.089 0.000 0.954 402 T HN 1.316 nan 8.240 nan 0.000 0.438 403 K N 2.806 123.217 120.400 0.018 0.000 2.276 403 K HA 0.625 4.930 4.320 -0.025 0.000 0.285 403 K C -0.547 176.099 176.600 0.076 0.000 1.062 403 K CA -0.637 55.674 56.287 0.040 0.000 0.918 403 K CB 0.411 32.923 32.500 0.020 0.000 1.055 403 K HN 0.516 nan 8.250 nan 0.000 0.477 404 L N 3.015 124.316 121.223 0.130 0.000 2.295 404 L HA 0.512 4.837 4.340 -0.025 0.000 0.285 404 L C 0.036 176.958 176.870 0.088 0.000 1.035 404 L CA -0.303 54.611 54.840 0.123 0.000 0.806 404 L CB 1.242 43.431 42.059 0.217 0.000 1.214 404 L HN 0.924 nan 8.230 nan 0.000 0.426 405 E N 4.137 124.369 120.200 0.054 0.000 2.408 405 E HA 0.499 4.834 4.350 -0.025 0.000 0.275 405 E C -1.128 175.488 176.600 0.027 0.000 0.935 405 E CA -0.927 55.498 56.400 0.040 0.000 0.775 405 E CB 1.623 31.342 29.700 0.031 0.000 1.277 405 E HN 0.445 nan 8.360 nan 0.000 0.455 406 I N 1.491 122.075 120.570 0.023 0.000 2.496 406 I HA 0.254 4.409 4.170 -0.025 0.000 0.285 406 I C 0.836 176.959 176.117 0.009 0.000 1.080 406 I CA -0.189 61.119 61.300 0.014 0.000 1.404 406 I CB 0.666 38.674 38.000 0.014 0.000 1.403 406 I HN 0.726 nan 8.210 nan 0.000 0.539 407 K N 6.907 127.310 120.400 0.004 0.000 2.485 407 K HA 0.160 4.465 4.320 -0.025 0.000 0.277 407 K C 0.480 177.082 176.600 0.003 0.000 0.990 407 K CA -0.050 56.239 56.287 0.002 0.000 0.994 407 K CB 0.069 32.567 32.500 -0.002 0.000 0.906 407 K HN 0.650 nan 8.250 nan 0.000 0.488 408 R N 0.000 120.502 120.500 0.004 0.000 2.786 408 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 408 R CA 0.000 56.102 56.100 0.004 0.000 0.921 408 R CB 0.000 30.302 30.300 0.004 0.000 0.687 408 R HN 0.000 nan 8.270 nan 0.000 0.535