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 1eeq_1_B DATA FIRST_RESID 301 DATA SEQUENCE DIVLTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSHPYSFGQ DATA SEQUENCE GTKLEIK 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 0.000 176.338 176.300 0.063 0.000 2.045 301 D CA 0.000 54.038 54.000 0.063 0.000 0.868 301 D CB 0.000 40.833 40.800 0.054 0.000 0.688 302 I N 1.607 122.221 120.570 0.074 0.000 2.416 302 I HA 0.285 4.452 4.170 -0.004 0.000 0.288 302 I C 0.041 176.188 176.117 0.051 0.000 1.051 302 I CA -0.518 60.818 61.300 0.060 0.000 1.375 302 I CB 0.835 38.872 38.000 0.062 0.000 1.407 302 I HN 0.040 nan 8.210 nan 0.000 0.516 303 V N 7.700 127.640 119.914 0.043 0.000 2.483 303 V HA 0.421 4.539 4.120 -0.004 0.000 0.295 303 V C 0.089 176.206 176.094 0.038 0.000 1.035 303 V CA -0.651 61.676 62.300 0.045 0.000 0.896 303 V CB 1.819 33.670 31.823 0.047 0.000 0.986 303 V HN 0.465 nan 8.190 nan 0.000 0.447 304 L N 3.846 125.093 121.223 0.039 0.000 2.307 304 L HA 0.639 4.976 4.340 -0.004 0.000 0.284 304 L C -0.099 176.809 176.870 0.064 0.000 1.023 304 L CA -0.213 54.645 54.840 0.031 0.000 0.810 304 L CB 1.971 44.020 42.059 -0.017 0.000 1.231 304 L HN 0.588 nan 8.230 nan 0.000 0.423 305 T N 2.308 116.906 114.554 0.073 0.000 2.809 305 T HA 0.376 4.724 4.350 -0.004 0.000 0.284 305 T C -0.417 174.351 174.700 0.113 0.000 0.992 305 T CA -0.653 61.501 62.100 0.089 0.000 0.957 305 T CB 1.599 70.513 68.868 0.076 0.000 0.942 305 T HN 0.478 nan 8.240 nan 0.000 0.439 306 Q N 1.381 121.262 119.800 0.135 0.000 2.205 306 Q HA 0.753 5.090 4.340 -0.004 0.000 0.249 306 Q C -0.389 175.697 176.000 0.143 0.000 0.948 306 Q CA -0.842 55.065 55.803 0.173 0.000 0.895 306 Q CB 1.773 30.641 28.738 0.217 0.000 1.249 306 Q HN 0.562 nan 8.270 nan 0.000 0.458 307 S N 1.137 116.926 115.700 0.150 0.000 2.566 307 S HA 0.520 4.987 4.470 -0.004 0.000 0.273 307 S C -2.659 172.000 174.600 0.099 0.000 1.157 307 S CA -1.263 57.001 58.200 0.107 0.000 0.938 307 S CB 1.449 64.700 63.200 0.085 0.000 1.087 307 S HN 0.408 nan 8.310 nan 0.000 0.474 308 P HA 0.364 nan 4.420 nan 0.000 0.279 308 P C -0.198 177.148 177.300 0.076 0.000 1.282 308 P CA -0.188 62.950 63.100 0.064 0.000 0.788 308 P CB 0.775 32.502 31.700 0.044 0.000 1.139 309 D N -1.287 119.152 120.400 0.065 0.000 2.234 309 D HA -0.001 4.637 4.640 -0.004 0.000 0.205 309 D C 0.649 176.984 176.300 0.060 0.000 0.962 309 D CA 1.299 55.339 54.000 0.067 0.000 0.855 309 D CB 0.319 41.153 40.800 0.058 0.000 0.951 309 D HN 0.469 nan 8.370 nan 0.000 0.500 310 S N -0.132 115.599 115.700 0.052 0.000 2.547 310 S HA 0.633 5.100 4.470 -0.004 0.000 0.270 310 S C -0.952 173.672 174.600 0.040 0.000 1.150 310 S CA -1.079 57.150 58.200 0.048 0.000 0.850 310 S CB 1.905 65.129 63.200 0.040 0.000 1.118 310 S HN 0.171 nan 8.310 nan 0.000 0.461 311 L N -1.173 120.073 121.223 0.039 0.000 2.518 311 L HA 1.037 5.374 4.340 -0.004 0.000 0.257 311 L C -1.117 175.767 176.870 0.024 0.000 0.980 311 L CA -1.324 53.531 54.840 0.025 0.000 0.837 311 L CB 1.467 43.535 42.059 0.015 0.000 1.410 311 L HN 1.066 nan 8.230 nan 0.000 0.410 312 A N 2.012 124.841 122.820 0.014 0.000 2.330 312 A HA 0.867 5.184 4.320 -0.004 0.000 0.313 312 A C -0.502 177.083 177.584 0.001 0.000 1.124 312 A CA -0.394 51.650 52.037 0.012 0.000 0.774 312 A CB 1.595 20.602 19.000 0.011 0.000 1.198 312 A HN 1.288 nan 8.150 nan 0.000 0.465 313 V N -0.087 119.826 119.914 -0.002 0.000 3.001 313 V HA 0.835 4.952 4.120 -0.004 0.000 0.314 313 V C 0.038 176.124 176.094 -0.013 0.000 1.099 313 V CA -0.715 61.576 62.300 -0.015 0.000 0.989 313 V CB 1.584 33.390 31.823 -0.029 0.000 1.040 313 V HN 0.713 nan 8.190 nan 0.000 0.434 314 S N 2.457 118.146 115.700 -0.019 0.000 2.585 314 S HA 0.647 5.114 4.470 -0.004 0.000 0.277 314 S C -0.044 174.542 174.600 -0.024 0.000 1.241 314 S CA -0.603 57.586 58.200 -0.017 0.000 1.041 314 S CB 1.029 64.218 63.200 -0.017 0.000 0.987 314 S HN 0.692 nan 8.310 nan 0.000 0.512 315 L N 2.173 123.385 121.223 -0.018 0.000 2.559 315 L HA 0.200 4.537 4.340 -0.004 0.000 0.282 315 L C 1.610 178.462 176.870 -0.031 0.000 1.232 315 L CA 0.698 55.525 54.840 -0.022 0.000 0.885 315 L CB -0.371 41.680 42.059 -0.014 0.000 1.131 315 L HN 1.084 nan 8.230 nan 0.000 0.498 316 G N 1.191 109.965 108.800 -0.042 0.000 2.234 316 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.260 316 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.260 316 G C 0.362 175.228 174.900 -0.057 0.000 0.987 316 G CA -0.101 44.971 45.100 -0.048 0.000 0.625 316 G HN 0.560 nan 8.290 nan 0.000 0.532 317 E N -0.089 120.076 120.200 -0.058 0.000 2.330 317 E HA 0.543 4.890 4.350 -0.004 0.000 0.256 317 E C 0.540 177.089 176.600 -0.086 0.000 1.146 317 E CA -0.825 55.538 56.400 -0.062 0.000 0.945 317 E CB 0.573 30.244 29.700 -0.050 0.000 1.182 317 E HN 0.397 nan 8.360 nan 0.000 0.480 318 R N -0.026 120.422 120.500 -0.086 0.000 2.294 318 R HA 0.552 4.890 4.340 -0.004 0.000 0.319 318 R C -1.033 175.199 176.300 -0.113 0.000 0.984 318 R CA -0.348 55.686 56.100 -0.110 0.000 0.861 318 R CB 0.952 31.193 30.300 -0.098 0.000 1.104 318 R HN 0.482 nan 8.270 nan 0.000 0.451 319 A N 2.969 125.699 122.820 -0.150 0.000 2.312 319 A HA 0.557 4.874 4.320 -0.004 0.000 0.326 319 A C -0.807 176.672 177.584 -0.174 0.000 1.172 319 A CA -0.451 51.497 52.037 -0.149 0.000 0.821 319 A CB 1.647 20.543 19.000 -0.174 0.000 1.166 319 A HN 0.686 nan 8.150 nan 0.000 0.493 320 T N 2.399 116.869 114.554 -0.140 0.000 2.879 320 T HA 0.589 4.937 4.350 -0.004 0.000 0.290 320 T C -0.656 173.974 174.700 -0.117 0.000 0.993 320 T CA 0.013 62.029 62.100 -0.139 0.000 0.975 320 T CB 0.635 69.450 68.868 -0.088 0.000 0.981 320 T HN 0.462 nan 8.240 nan 0.000 0.439 321 I N 3.391 123.865 120.570 -0.161 0.000 2.466 321 I HA 0.422 4.589 4.170 -0.004 0.000 0.289 321 I C -0.197 175.952 176.117 0.054 0.000 1.026 321 I CA -0.893 60.369 61.300 -0.064 0.000 1.078 321 I CB 1.862 39.796 38.000 -0.111 0.000 1.249 321 I HN 0.485 nan 8.210 nan 0.000 0.429 322 N N 5.153 123.964 118.700 0.185 0.000 2.417 322 N HA 0.449 5.186 4.740 -0.004 0.000 0.300 322 N C -1.702 174.047 175.510 0.399 0.000 1.102 322 N CA -0.225 52.992 53.050 0.278 0.000 0.886 322 N CB 2.355 40.936 38.487 0.156 0.000 1.203 322 N HN 0.672 nan 8.380 nan 0.000 0.496 323 c N 3.349 122.209 118.600 0.433 0.000 2.431 323 c HA 0.491 5.059 4.570 -0.004 0.000 0.321 323 c C -0.582 173.659 174.090 0.252 0.000 1.202 323 c CA -0.782 55.720 56.329 0.288 0.000 1.398 323 c CB 0.246 42.811 42.510 0.092 0.000 2.047 323 c HN 0.814 nan 8.230 nan 0.000 0.465 324 K N 4.129 124.627 120.400 0.164 0.000 2.244 324 K HA 0.672 4.990 4.320 -0.004 0.000 0.260 324 K C -0.265 176.400 176.600 0.108 0.000 0.951 324 K CA -0.021 56.346 56.287 0.133 0.000 0.826 324 K CB 1.375 33.928 32.500 0.088 0.000 1.108 324 K HN 0.849 nan 8.250 nan 0.000 0.433 325 S N 1.656 117.427 115.700 0.119 0.000 2.509 325 S HA 0.109 4.576 4.470 -0.004 0.000 0.297 325 S C 0.869 175.498 174.600 0.048 0.000 1.118 325 S CA -0.541 57.703 58.200 0.072 0.000 1.074 325 S CB 1.591 64.838 63.200 0.078 0.000 1.038 325 S HN 0.686 nan 8.310 nan 0.000 0.498 326 S N 1.675 117.396 115.700 0.035 0.000 2.537 326 S HA -0.047 4.421 4.470 -0.004 0.000 0.240 326 S C 1.263 175.875 174.600 0.020 0.000 0.981 326 S CA 0.759 58.977 58.200 0.029 0.000 0.948 326 S CB -1.101 62.119 63.200 0.032 0.000 0.759 326 S HN 2.182 nan 8.310 nan 0.000 0.531 327 S N 0.622 116.366 115.700 0.073 0.000 1.699 327 S HA -0.235 4.233 4.470 -0.004 0.000 0.247 327 S C 0.540 175.165 174.600 0.041 0.000 0.992 327 S CA 0.712 58.944 58.200 0.053 0.000 1.257 327 S CB -2.566 60.667 63.200 0.055 0.000 1.518 327 S HN 0.940 nan 8.310 nan 0.000 0.537 328 N N 0.305 119.035 118.700 0.050 0.000 2.118 328 N HA 0.462 5.199 4.740 -0.004 0.000 0.226 328 N C 0.397 175.885 175.510 -0.038 0.000 1.305 328 N CA 0.539 53.591 53.050 0.003 0.000 0.890 328 N CB 0.724 39.211 38.487 0.000 0.000 1.118 328 N HN 0.850 nan 8.380 nan 0.000 0.511 329 S N -0.913 114.787 115.700 -0.001 0.000 3.490 329 S HA -0.198 4.270 4.470 -0.004 0.000 0.301 329 S C -0.424 174.142 174.600 -0.056 0.000 1.233 329 S CA 0.748 58.936 58.200 -0.020 0.000 0.914 329 S CB -1.644 61.531 63.200 -0.041 0.000 1.047 329 S HN 0.590 nan 8.310 nan 0.000 0.602 330 K N 1.460 121.821 120.400 -0.065 0.000 2.138 330 K HA 0.401 4.718 4.320 -0.004 0.000 0.263 330 K C -0.295 176.337 176.600 0.054 0.000 0.965 330 K CA -0.750 55.423 56.287 -0.190 0.000 0.868 330 K CB 0.638 32.716 32.500 -0.703 0.000 1.083 330 K HN 0.091 nan 8.250 nan 0.000 0.443 331 N N 2.430 121.183 118.700 0.088 0.000 2.426 331 N HA 0.119 4.856 4.740 -0.004 0.000 0.257 331 N C -0.981 174.592 175.510 0.105 0.000 1.002 331 N CA -0.263 52.896 53.050 0.180 0.000 0.942 331 N CB 0.695 39.343 38.487 0.269 0.000 1.112 331 N HN 0.423 nan 8.380 nan 0.000 0.499 332 Y N 2.455 122.700 120.300 -0.091 0.000 2.667 332 Y HA 0.215 4.763 4.550 -0.004 0.000 0.340 332 Y C 0.236 175.470 175.900 -1.110 0.000 1.303 332 Y CA -0.172 57.545 58.100 -0.639 0.000 1.769 332 Y CB 0.068 38.229 38.460 -0.499 0.000 1.804 332 Y HN 0.275 nan 8.280 nan 0.000 0.451 333 L N 1.507 122.314 121.223 -0.694 0.000 2.431 333 L HA 0.902 5.240 4.340 -0.004 0.000 0.266 333 L C -1.117 175.569 176.870 -0.307 0.000 0.978 333 L CA -0.614 53.838 54.840 -0.648 0.000 0.822 333 L CB 1.726 43.163 42.059 -1.038 0.000 1.310 333 L HN 0.285 nan 8.230 nan 0.000 0.409 334 A N 3.736 126.403 122.820 -0.256 0.000 2.469 334 A HA 0.840 5.157 4.320 -0.004 0.000 0.299 334 A C -2.244 175.167 177.584 -0.287 0.000 1.098 334 A CA -0.511 51.452 52.037 -0.124 0.000 0.737 334 A CB 1.283 20.287 19.000 0.007 0.000 1.312 334 A HN 0.713 nan 8.150 nan 0.000 0.414 335 W N -0.205 121.050 121.300 -0.076 0.000 2.702 335 W HA 0.681 5.339 4.660 -0.004 0.000 0.331 335 W C -1.201 175.267 176.519 -0.085 0.000 1.049 335 W CA 0.048 57.414 57.345 0.035 0.000 1.230 335 W CB 1.634 31.135 29.460 0.068 0.000 1.408 335 W HN 0.621 nan 8.180 nan 0.000 0.492 336 Y N 1.069 121.632 120.300 0.439 0.000 2.570 336 Y HA 0.411 4.959 4.550 -0.004 0.000 0.345 336 Y C -0.099 175.981 175.900 0.301 0.000 1.014 336 Y CA -1.321 56.978 58.100 0.330 0.000 1.063 336 Y CB 2.289 40.968 38.460 0.365 0.000 1.272 336 Y HN 0.295 nan 8.280 nan 0.000 0.477 337 Q N 2.344 122.299 119.800 0.258 0.000 2.337 337 Q HA 0.467 4.804 4.340 -0.004 0.000 0.266 337 Q C -1.684 174.307 176.000 -0.013 0.000 1.023 337 Q CA -0.851 54.891 55.803 -0.102 0.000 0.829 337 Q CB 2.148 30.794 28.738 -0.154 0.000 1.306 337 Q HN 0.808 nan 8.270 nan 0.000 0.449 338 Q N 3.179 122.909 119.800 -0.117 0.000 2.271 338 Q HA 0.398 4.735 4.340 -0.004 0.000 0.268 338 Q C -1.691 174.272 176.000 -0.060 0.000 1.021 338 Q CA -0.559 55.242 55.803 -0.003 0.000 0.802 338 Q CB 1.815 30.643 28.738 0.149 0.000 1.282 338 Q HN 0.548 nan 8.270 nan 0.000 0.431 339 K N 3.388 123.770 120.400 -0.029 0.000 2.166 339 K HA 0.540 4.858 4.320 -0.004 0.000 0.245 339 K C -2.567 174.030 176.600 -0.005 0.000 0.967 339 K CA -2.079 54.193 56.287 -0.024 0.000 0.863 339 K CB 1.318 33.811 32.500 -0.013 0.000 1.107 339 K HN 0.416 nan 8.250 nan 0.000 0.436 340 P HA -0.072 nan 4.420 nan 0.000 0.262 340 P C 0.444 177.745 177.300 0.002 0.000 1.182 340 P CA 1.026 64.128 63.100 0.002 0.000 0.761 340 P CB 0.343 32.045 31.700 0.004 0.000 0.795 341 G N 1.208 110.008 108.800 -0.000 0.000 2.189 341 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.267 341 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.267 341 G C 0.036 174.933 174.900 -0.004 0.000 0.975 341 G CA -0.159 44.939 45.100 -0.003 0.000 0.644 341 G HN 0.544 nan 8.290 nan 0.000 0.537 342 Q N 0.160 119.959 119.800 -0.002 0.000 2.348 342 Q HA 0.547 4.885 4.340 -0.004 0.000 0.271 342 Q C -2.334 173.665 176.000 -0.002 0.000 1.067 342 Q CA -1.727 54.075 55.803 -0.001 0.000 0.839 342 Q CB 2.642 31.383 28.738 0.004 0.000 1.354 342 Q HN 0.333 nan 8.270 nan 0.000 0.447 343 P HA 0.317 nan 4.420 nan 0.000 0.276 343 P C -2.535 174.776 177.300 0.019 0.000 1.261 343 P CA -1.410 61.683 63.100 -0.011 0.000 0.800 343 P CB -0.233 31.459 31.700 -0.013 0.000 1.066 344 P HA 0.210 nan 4.420 nan 0.000 0.270 344 P C -0.418 177.003 177.300 0.203 0.000 1.223 344 P CA 0.180 63.348 63.100 0.113 0.000 0.785 344 P CB 0.379 32.070 31.700 -0.014 0.000 0.923 345 K N 2.349 122.920 120.400 0.285 0.000 2.463 345 K HA 0.361 4.679 4.320 -0.004 0.000 0.255 345 K C -1.136 175.551 176.600 0.145 0.000 0.942 345 K CA -0.936 55.462 56.287 0.184 0.000 0.814 345 K CB 0.830 33.363 32.500 0.055 0.000 1.122 345 K HN 0.252 nan 8.250 nan 0.000 0.425 346 L N 5.857 127.065 121.223 -0.024 0.000 2.462 346 L HA 0.121 4.459 4.340 -0.004 0.000 0.272 346 L C 0.030 176.757 176.870 -0.238 0.000 1.166 346 L CA 0.587 55.152 54.840 -0.457 0.000 0.880 346 L CB 0.438 42.260 42.059 -0.394 0.000 1.142 346 L HN 0.881 nan 8.230 nan 0.000 0.473 347 L N 5.149 126.235 121.223 -0.228 0.000 2.435 347 L HA 0.316 4.654 4.340 -0.004 0.000 0.195 347 L C -0.058 176.801 176.870 -0.018 0.000 1.072 347 L CA 0.035 54.795 54.840 -0.133 0.000 0.833 347 L CB 0.115 42.088 42.059 -0.142 0.000 1.081 347 L HN 0.439 nan 8.230 nan 0.000 0.485 348 I N -0.682 119.917 120.570 0.047 0.000 2.769 348 I HA 0.336 4.504 4.170 -0.004 0.000 0.298 348 I C -1.137 175.063 176.117 0.139 0.000 1.128 348 I CA -0.699 60.664 61.300 0.106 0.000 1.031 348 I CB 1.896 40.022 38.000 0.211 0.000 1.235 348 I HN 0.017 nan 8.210 nan 0.000 0.423 349 Y N 0.013 120.297 120.300 -0.026 0.000 2.638 349 Y HA 0.598 5.146 4.550 -0.004 0.000 0.339 349 Y C -0.473 175.462 175.900 0.058 0.000 1.084 349 Y CA -2.132 55.902 58.100 -0.111 0.000 1.068 349 Y CB 0.608 38.856 38.460 -0.352 0.000 1.294 349 Y HN 0.707 nan 8.280 nan 0.000 0.480 350 W N 1.218 122.601 121.300 0.138 0.000 4.849 350 W HA -0.193 4.464 4.660 -0.004 0.000 0.358 350 W C 1.247 177.731 176.519 -0.058 0.000 1.331 350 W CA 1.114 58.433 57.345 -0.043 0.000 0.844 350 W CB -1.464 27.942 29.460 -0.090 0.000 2.434 350 W HN 1.364 nan 8.180 nan 0.000 1.458 351 A N -2.162 120.756 122.820 0.164 0.000 3.292 351 A HA -0.469 3.849 4.320 -0.004 0.000 0.241 351 A C 1.509 179.235 177.584 0.237 0.000 0.569 351 A CA 3.059 55.214 52.037 0.197 0.000 1.149 351 A CB -2.047 17.138 19.000 0.308 0.000 1.321 351 A HN 1.371 nan 8.150 nan 0.000 0.679 352 S N -2.703 113.083 115.700 0.143 0.000 2.787 352 S HA 0.408 4.875 4.470 -0.004 0.000 0.255 352 S C 0.260 174.850 174.600 -0.017 0.000 1.051 352 S CA 0.905 59.153 58.200 0.080 0.000 1.124 352 S CB 0.115 63.359 63.200 0.074 0.000 1.104 352 S HN 0.858 nan 8.310 nan 0.000 0.623 353 T N 3.461 117.938 114.554 -0.129 0.000 2.729 353 T HA 0.373 4.721 4.350 -0.004 0.000 0.296 353 T C -0.209 174.284 174.700 -0.345 0.000 0.928 353 T CA -0.295 61.620 62.100 -0.309 0.000 1.045 353 T CB 0.851 69.366 68.868 -0.589 0.000 0.902 353 T HN 0.370 nan 8.240 nan 0.000 0.500 354 R N 2.643 123.058 120.500 -0.142 0.000 2.340 354 R HA 0.218 4.556 4.340 -0.004 0.000 0.300 354 R C 0.276 176.595 176.300 0.032 0.000 1.069 354 R CA -0.589 55.490 56.100 -0.035 0.000 0.984 354 R CB 0.530 30.842 30.300 0.020 0.000 1.003 354 R HN 0.521 nan 8.270 nan 0.000 0.459 355 E N 2.463 122.734 120.200 0.118 0.000 2.418 355 E HA -0.000 4.347 4.350 -0.004 0.000 0.261 355 E C -0.725 175.934 176.600 0.099 0.000 1.070 355 E CA 0.090 56.608 56.400 0.196 0.000 0.931 355 E CB 0.735 30.504 29.700 0.116 0.000 0.954 355 E HN 0.609 nan 8.360 nan 0.000 0.439 356 S N 2.349 118.106 115.700 0.095 0.000 2.568 356 S HA 0.411 4.879 4.470 -0.004 0.000 0.282 356 S C 1.221 175.844 174.600 0.039 0.000 1.338 356 S CA -0.097 58.139 58.200 0.060 0.000 1.045 356 S CB 0.871 64.102 63.200 0.053 0.000 0.873 356 S HN 1.279 nan 8.310 nan 0.000 0.516 357 G N 0.536 109.359 108.800 0.038 0.000 2.199 357 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.254 357 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.254 357 G C 0.031 174.953 174.900 0.036 0.000 0.982 357 G CA 0.030 45.149 45.100 0.032 0.000 0.632 357 G HN 1.201 nan 8.290 nan 0.000 0.529 358 V N 2.360 122.297 119.914 0.038 0.000 2.465 358 V HA 0.473 4.591 4.120 -0.004 0.000 0.279 358 V C -1.384 174.783 176.094 0.121 0.000 1.045 358 V CA -1.466 60.861 62.300 0.045 0.000 0.938 358 V CB 1.423 33.242 31.823 -0.007 0.000 0.986 358 V HN 0.133 nan 8.190 nan 0.000 0.467 359 P HA 0.046 nan 4.420 nan 0.000 0.267 359 P C 0.461 177.887 177.300 0.210 0.000 1.200 359 P CA -0.111 63.114 63.100 0.207 0.000 0.772 359 P CB 0.428 32.281 31.700 0.254 0.000 0.855 360 D N 3.569 124.029 120.400 0.100 0.000 2.392 360 D HA -0.154 4.483 4.640 -0.004 0.000 0.228 360 D C 1.126 177.432 176.300 0.009 0.000 1.003 360 D CA 0.576 54.612 54.000 0.061 0.000 0.917 360 D CB -0.159 40.657 40.800 0.026 0.000 0.890 360 D HN 0.472 nan 8.370 nan 0.000 0.532 361 R N -0.672 119.798 120.500 -0.049 0.000 2.280 361 R HA 0.050 4.388 4.340 -0.004 0.000 0.207 361 R C -0.015 176.076 176.300 -0.348 0.000 1.043 361 R CA 0.123 56.090 56.100 -0.222 0.000 1.006 361 R CB -0.550 29.557 30.300 -0.321 0.000 0.885 361 R HN -0.001 nan 8.270 nan 0.000 0.467 362 F N 2.050 121.965 119.950 -0.059 0.000 2.410 362 F HA 0.324 4.849 4.527 -0.004 0.000 0.349 362 F C 0.233 175.978 175.800 -0.091 0.000 1.117 362 F CA -0.440 57.506 58.000 -0.090 0.000 1.104 362 F CB 1.752 40.721 39.000 -0.052 0.000 1.122 362 F HN 0.051 nan 8.300 nan 0.000 0.483 363 S N 1.451 117.163 115.700 0.020 0.000 2.536 363 S HA 0.866 5.334 4.470 -0.004 0.000 0.271 363 S C -0.678 173.882 174.600 -0.067 0.000 1.134 363 S CA -0.917 57.276 58.200 -0.013 0.000 0.897 363 S CB 1.603 64.783 63.200 -0.033 0.000 1.094 363 S HN 0.888 nan 8.310 nan 0.000 0.473 364 G N 0.812 109.607 108.800 -0.008 0.000 2.416 364 G HA2 0.720 4.678 3.960 -0.004 0.000 0.329 364 G HA3 0.720 4.678 3.960 -0.004 0.000 0.329 364 G C -0.488 174.476 174.900 0.106 0.000 1.173 364 G CA -0.519 44.607 45.100 0.042 0.000 0.929 364 G HN 1.468 nan 8.290 nan 0.000 0.475 365 S N -0.338 115.457 115.700 0.157 0.000 2.705 365 S HA 0.965 5.432 4.470 -0.004 0.000 0.280 365 S C 0.041 174.756 174.600 0.193 0.000 1.174 365 S CA -0.055 58.226 58.200 0.134 0.000 0.823 365 S CB 1.663 64.890 63.200 0.046 0.000 1.162 365 S HN 2.576 nan 8.310 nan 0.000 0.487 366 G N -0.282 108.552 108.800 0.056 0.000 2.479 366 G HA2 0.407 4.365 3.960 -0.004 0.000 0.686 366 G HA3 0.407 4.365 3.960 -0.004 0.000 0.686 366 G C -0.547 174.203 174.900 -0.251 0.000 1.295 366 G CA -0.107 44.904 45.100 -0.149 0.000 0.922 366 G HN 1.936 nan 8.290 nan 0.000 0.582 367 S N -1.335 113.986 115.700 -0.631 0.000 2.578 367 S HA 0.779 5.247 4.470 -0.004 0.000 0.272 367 S C 1.150 175.453 174.600 -0.494 0.000 1.145 367 S CA 1.274 59.238 58.200 -0.394 0.000 0.835 367 S CB 0.938 64.057 63.200 -0.135 0.000 1.104 367 S HN 3.013 nan 8.310 nan 0.000 0.458 368 G N 2.494 111.215 108.800 -0.132 0.000 3.729 368 G HA2 -0.367 3.590 3.960 -0.004 0.000 0.327 368 G HA3 -0.367 3.590 3.960 -0.004 0.000 0.327 368 G C 0.938 175.834 174.900 -0.008 0.000 1.293 368 G CA 1.734 46.794 45.100 -0.067 0.000 1.011 368 G HN 2.043 nan 8.290 nan 0.000 0.673 369 T N -2.337 112.137 114.554 -0.134 0.000 3.040 369 T HA 0.432 4.779 4.350 -0.004 0.000 0.266 369 T C 0.102 174.753 174.700 -0.082 0.000 1.005 369 T CA 1.142 63.239 62.100 -0.005 0.000 0.906 369 T CB 0.739 69.600 68.868 -0.013 0.000 1.082 369 T HN 0.707 nan 8.240 nan 0.000 0.531 370 D N 0.234 120.364 120.400 -0.451 0.000 2.593 370 D HA 0.467 5.104 4.640 -0.004 0.000 0.251 370 D C -1.582 174.308 176.300 -0.684 0.000 1.140 370 D CA -0.426 53.371 54.000 -0.338 0.000 0.855 370 D CB 1.377 42.061 40.800 -0.192 0.000 1.267 370 D HN 0.124 nan 8.370 nan 0.000 0.532 371 F N 0.736 120.760 119.950 0.123 0.000 2.588 371 F HA 0.467 4.992 4.527 -0.004 0.000 0.314 371 F C 0.372 176.375 175.800 0.338 0.000 1.069 371 F CA -0.581 57.554 58.000 0.226 0.000 0.931 371 F CB 2.556 41.708 39.000 0.254 0.000 1.260 371 F HN -0.013 nan 8.300 nan 0.000 0.465 372 T N 2.768 117.593 114.554 0.452 0.000 2.916 372 T HA 0.522 4.869 4.350 -0.004 0.000 0.298 372 T C -1.691 172.939 174.700 -0.116 0.000 1.031 372 T CA -0.464 61.751 62.100 0.191 0.000 0.993 372 T CB 1.801 70.699 68.868 0.049 0.000 1.045 372 T HN 0.459 nan 8.240 nan 0.000 0.454 373 L N 3.243 124.091 121.223 -0.625 0.000 2.287 373 L HA 0.682 5.019 4.340 -0.004 0.000 0.287 373 L C -0.428 176.143 176.870 -0.499 0.000 1.022 373 L CA 0.211 54.480 54.840 -0.950 0.000 0.814 373 L CB 1.240 42.234 42.059 -1.775 0.000 1.217 373 L HN 0.622 nan 8.230 nan 0.000 0.420 374 T N 6.640 120.994 114.554 -0.333 0.000 2.779 374 T HA 0.591 4.939 4.350 -0.004 0.000 0.280 374 T C -0.184 174.351 174.700 -0.274 0.000 0.987 374 T CA -0.096 61.853 62.100 -0.252 0.000 0.966 374 T CB 0.808 69.574 68.868 -0.169 0.000 0.933 374 T HN 0.426 nan 8.240 nan 0.000 0.442 375 I N 2.875 123.254 120.570 -0.318 0.000 2.390 375 I HA 0.312 4.479 4.170 -0.004 0.000 0.283 375 I C 0.318 176.238 176.117 -0.328 0.000 1.016 375 I CA -0.511 60.526 61.300 -0.438 0.000 1.151 375 I CB 1.356 39.059 38.000 -0.495 0.000 1.293 375 I HN 0.511 nan 8.210 nan 0.000 0.458 376 S N 2.958 118.474 115.700 -0.306 0.000 2.646 376 S HA 0.289 4.757 4.470 -0.004 0.000 0.276 376 S C 0.512 174.988 174.600 -0.206 0.000 1.222 376 S CA -0.527 57.548 58.200 -0.208 0.000 1.014 376 S CB 1.425 64.530 63.200 -0.159 0.000 0.991 376 S HN 0.710 nan 8.310 nan 0.000 0.533 377 S N 0.684 116.299 115.700 -0.143 0.000 3.524 377 S HA -0.173 4.294 4.470 -0.004 0.000 0.377 377 S C -0.051 174.471 174.600 -0.130 0.000 0.949 377 S CA -0.074 58.057 58.200 -0.115 0.000 1.264 377 S CB -1.530 61.610 63.200 -0.099 0.000 0.918 377 S HN 0.630 nan 8.310 nan 0.000 0.517 378 L N 1.566 122.712 121.223 -0.129 0.000 2.593 378 L HA 0.073 4.410 4.340 -0.004 0.000 0.287 378 L C 0.567 177.397 176.870 -0.067 0.000 1.243 378 L CA 1.448 56.219 54.840 -0.116 0.000 0.890 378 L CB 0.420 42.427 42.059 -0.087 0.000 1.134 378 L HN 0.514 nan 8.230 nan 0.000 0.502 379 Q N 3.295 123.068 119.800 -0.044 0.000 2.399 379 Q HA 0.515 4.852 4.340 -0.004 0.000 0.276 379 Q C 0.801 176.814 176.000 0.023 0.000 1.098 379 Q CA -0.318 55.481 55.803 -0.007 0.000 0.827 379 Q CB 1.678 30.418 28.738 0.004 0.000 1.386 379 Q HN 0.807 nan 8.270 nan 0.000 0.443 380 A N 1.121 123.957 122.820 0.026 0.000 1.978 380 A HA -0.247 4.070 4.320 -0.004 0.000 0.220 380 A C 1.650 179.268 177.584 0.057 0.000 1.170 380 A CA 2.123 54.182 52.037 0.036 0.000 0.636 380 A CB -0.584 18.432 19.000 0.027 0.000 0.810 380 A HN 0.862 nan 8.150 nan 0.000 0.448 381 E N -0.534 119.706 120.200 0.068 0.000 2.478 381 E HA -0.130 4.217 4.350 -0.004 0.000 0.198 381 E C 0.086 176.772 176.600 0.143 0.000 1.046 381 E CA 0.894 57.348 56.400 0.090 0.000 0.870 381 E CB -0.225 29.528 29.700 0.088 0.000 0.818 381 E HN 0.481 nan 8.360 nan 0.000 0.527 382 D N 1.148 121.646 120.400 0.164 0.000 2.340 382 D HA 0.030 4.667 4.640 -0.004 0.000 0.220 382 D C 0.103 176.572 176.300 0.282 0.000 1.039 382 D CA 0.121 54.291 54.000 0.283 0.000 0.866 382 D CB 0.468 41.397 40.800 0.214 0.000 0.913 382 D HN 0.034 nan 8.370 nan 0.000 0.523 383 V N 1.329 121.340 119.914 0.162 0.000 2.485 383 V HA 0.414 4.532 4.120 -0.004 0.000 0.287 383 V C 0.609 176.753 176.094 0.083 0.000 1.022 383 V CA 0.266 62.642 62.300 0.127 0.000 1.067 383 V CB 0.236 32.103 31.823 0.074 0.000 0.967 383 V HN 0.281 nan 8.190 nan 0.000 0.479 384 A N 4.803 127.657 122.820 0.058 0.000 2.361 384 A HA 0.693 5.010 4.320 -0.004 0.000 0.297 384 A C -1.324 176.140 177.584 -0.200 0.000 1.036 384 A CA -0.506 51.456 52.037 -0.126 0.000 0.589 384 A CB 0.864 19.688 19.000 -0.293 0.000 1.418 384 A HN 0.477 nan 8.150 nan 0.000 0.539 385 V N 0.586 120.307 119.914 -0.321 0.000 2.472 385 V HA 0.572 4.689 4.120 -0.004 0.000 0.290 385 V C -1.207 174.539 176.094 -0.581 0.000 1.037 385 V CA -0.171 61.930 62.300 -0.332 0.000 0.908 385 V CB 1.037 32.673 31.823 -0.312 0.000 0.985 385 V HN 0.668 nan 8.190 nan 0.000 0.454 386 Y N 3.645 123.840 120.300 -0.175 0.000 2.377 386 Y HA 0.687 5.235 4.550 -0.004 0.000 0.339 386 Y C -0.574 175.306 175.900 -0.033 0.000 1.011 386 Y CA -0.602 57.508 58.100 0.015 0.000 1.093 386 Y CB 1.742 40.290 38.460 0.147 0.000 1.201 386 Y HN 0.521 nan 8.280 nan 0.000 0.455 387 Y N 1.174 121.796 120.300 0.536 0.000 2.499 387 Y HA 0.573 5.121 4.550 -0.004 0.000 0.347 387 Y C -0.118 175.956 175.900 0.291 0.000 0.987 387 Y CA -1.584 56.775 58.100 0.431 0.000 1.044 387 Y CB 1.471 40.221 38.460 0.483 0.000 1.245 387 Y HN 0.732 nan 8.280 nan 0.000 0.461 388 c N 1.172 119.802 118.600 0.051 0.000 2.397 388 c HA 0.848 5.416 4.570 -0.004 0.000 0.343 388 c C -0.588 173.233 174.090 -0.448 0.000 1.188 388 c CA -0.738 55.217 56.329 -0.623 0.000 1.992 388 c CB 1.199 42.994 42.510 -1.192 0.000 2.358 388 c HN 0.904 nan 8.230 nan 0.000 0.518 389 Q N 1.387 120.832 119.800 -0.592 0.000 2.315 389 Q HA 0.555 4.892 4.340 -0.004 0.000 0.273 389 Q C -1.516 174.211 176.000 -0.455 0.000 1.053 389 Q CA -0.141 55.234 55.803 -0.714 0.000 0.817 389 Q CB 2.161 30.259 28.738 -1.067 0.000 1.326 389 Q HN 0.934 nan 8.270 nan 0.000 0.423 390 Q N 1.907 121.491 119.800 -0.360 0.000 2.312 390 Q HA 0.393 4.731 4.340 -0.004 0.000 0.263 390 Q C -1.409 174.413 176.000 -0.297 0.000 0.995 390 Q CA -0.483 55.112 55.803 -0.347 0.000 0.853 390 Q CB 0.970 29.553 28.738 -0.259 0.000 1.300 390 Q HN 0.684 nan 8.270 nan 0.000 0.448 391 Y N 0.476 120.517 120.300 -0.432 0.000 2.666 391 Y HA 0.361 4.908 4.550 -0.004 0.000 0.264 391 Y C -0.151 175.408 175.900 -0.568 0.000 1.054 391 Y CA -1.136 56.343 58.100 -1.036 0.000 1.121 391 Y CB -0.375 37.441 38.460 -1.073 0.000 1.190 391 Y HN 0.733 nan 8.280 nan 0.000 0.587 392 Y N 2.120 122.159 120.300 -0.435 0.000 2.231 392 Y HA 0.222 4.769 4.550 -0.004 0.000 0.294 392 Y C 0.630 176.391 175.900 -0.233 0.000 1.120 392 Y CA 0.780 58.638 58.100 -0.403 0.000 1.141 392 Y CB 0.312 38.609 38.460 -0.272 0.000 1.022 392 Y HN 0.242 nan 8.280 nan 0.000 0.523 393 S N -0.728 114.946 115.700 -0.044 0.000 2.556 393 S HA 0.381 4.848 4.470 -0.004 0.000 0.271 393 S C -1.514 173.144 174.600 0.097 0.000 1.135 393 S CA -1.008 57.171 58.200 -0.035 0.000 0.858 393 S CB 1.428 64.624 63.200 -0.006 0.000 1.114 393 S HN 0.246 nan 8.310 nan 0.000 0.468 394 H N 2.171 121.310 119.070 0.114 0.000 2.582 394 H HA 0.430 4.984 4.556 -0.004 0.000 0.345 394 H C -1.983 173.355 175.328 0.016 0.000 1.104 394 H CA -0.769 55.266 56.048 -0.022 0.000 1.390 394 H CB 0.628 30.285 29.762 -0.175 0.000 1.461 394 H HN 0.572 nan 8.280 nan 0.000 0.551 395 P HA 0.067 nan 4.420 nan 0.000 0.279 395 P C -0.453 176.958 177.300 0.184 0.000 1.239 395 P CA -0.319 62.851 63.100 0.116 0.000 0.789 395 P CB 0.751 32.500 31.700 0.081 0.000 0.933 396 Y N 0.757 121.086 120.300 0.048 0.000 2.385 396 Y HA 0.281 4.829 4.550 -0.003 0.000 0.346 396 Y C 1.530 177.464 175.900 0.058 0.000 1.270 396 Y CA -0.442 57.665 58.100 0.011 0.000 1.472 396 Y CB 0.152 38.627 38.460 0.026 0.000 1.354 396 Y HN 0.493 nan 8.280 nan 0.000 0.611 397 S N 0.197 116.011 115.700 0.190 0.000 2.570 397 S HA 0.764 5.232 4.470 -0.004 0.000 0.270 397 S C -1.507 173.135 174.600 0.070 0.000 1.149 397 S CA -1.010 57.291 58.200 0.167 0.000 0.837 397 S CB 1.589 64.857 63.200 0.113 0.000 1.124 397 S HN 0.230 nan 8.310 nan 0.000 0.465 398 F N 0.748 120.680 119.950 -0.030 0.000 2.523 398 F HA 0.780 5.305 4.527 -0.004 0.000 0.329 398 F C 1.218 177.024 175.800 0.011 0.000 1.061 398 F CA 0.040 58.012 58.000 -0.047 0.000 0.967 398 F CB 1.811 40.717 39.000 -0.156 0.000 1.218 398 F HN 1.027 nan 8.300 nan 0.000 0.480 399 G N 0.483 109.424 108.800 0.235 0.000 2.616 399 G HA2 0.237 4.195 3.960 -0.004 0.000 0.268 399 G HA3 0.237 4.195 3.960 -0.004 0.000 0.268 399 G C 0.431 175.526 174.900 0.325 0.000 1.213 399 G CA -0.421 44.807 45.100 0.213 0.000 0.926 399 G HN 0.644 nan 8.290 nan 0.000 0.523 400 Q N -0.241 119.710 119.800 0.252 0.000 2.436 400 Q HA 0.210 4.548 4.340 -0.004 0.000 0.209 400 Q C 0.835 177.030 176.000 0.325 0.000 0.965 400 Q CA 1.020 56.974 55.803 0.251 0.000 0.910 400 Q CB -0.333 28.500 28.738 0.157 0.000 0.980 400 Q HN 1.809 nan 8.270 nan 0.000 0.491 401 G N 0.077 109.060 108.800 0.304 0.000 2.712 401 G HA2 -0.120 3.837 3.960 -0.004 0.000 0.686 401 G HA3 -0.120 3.837 3.960 -0.004 0.000 0.686 401 G C -0.953 173.950 174.900 0.006 0.000 1.181 401 G CA -0.281 44.800 45.100 -0.031 0.000 0.762 401 G HN 0.188 nan 8.290 nan 0.000 0.641 402 T N 1.754 116.296 114.554 -0.021 0.000 2.840 402 T HA 0.511 4.859 4.350 -0.004 0.000 0.287 402 T C 0.143 174.886 174.700 0.073 0.000 0.991 402 T CA -0.598 61.548 62.100 0.078 0.000 0.964 402 T CB 1.586 70.551 68.868 0.162 0.000 0.954 402 T HN 0.705 nan 8.240 nan 0.000 0.438 403 K N 4.075 124.508 120.400 0.054 0.000 2.285 403 K HA 0.503 4.820 4.320 -0.004 0.000 0.286 403 K C -0.723 175.935 176.600 0.096 0.000 1.072 403 K CA -0.612 55.708 56.287 0.055 0.000 0.913 403 K CB 0.545 33.062 32.500 0.029 0.000 1.067 403 K HN 0.520 nan 8.250 nan 0.000 0.479 404 L N 4.174 125.488 121.223 0.152 0.000 2.296 404 L HA 0.411 4.748 4.340 -0.004 0.000 0.286 404 L C -1.004 175.931 176.870 0.108 0.000 1.023 404 L CA -0.224 54.706 54.840 0.149 0.000 0.812 404 L CB 1.048 43.256 42.059 0.248 0.000 1.223 404 L HN 0.772 nan 8.230 nan 0.000 0.421 405 E N 4.440 124.680 120.200 0.068 0.000 2.378 405 E HA 0.471 4.819 4.350 -0.004 0.000 0.265 405 E C -1.232 175.390 176.600 0.036 0.000 0.932 405 E CA -1.076 55.354 56.400 0.050 0.000 0.795 405 E CB 2.550 32.272 29.700 0.036 0.000 1.296 405 E HN 0.409 nan 8.360 nan 0.000 0.438 406 I N 2.053 122.641 120.570 0.029 0.000 2.365 406 I HA 0.146 4.314 4.170 -0.004 0.000 0.291 406 I C 0.785 176.909 176.117 0.013 0.000 1.004 406 I CA -0.279 61.032 61.300 0.018 0.000 1.311 406 I CB 0.684 38.694 38.000 0.017 0.000 1.401 406 I HN 0.539 nan 8.210 nan 0.000 0.491 407 K N 0.000 120.404 120.400 0.007 0.000 2.780 407 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 407 K CA 0.000 56.290 56.287 0.005 0.000 0.838 407 K CB 0.000 32.500 32.500 0.000 0.000 1.064 407 K HN 0.000 nan 8.250 nan 0.000 0.543