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 2v8q_1_A DATA FIRST_RESID 393 DATA SEQUENCE SMAWHLGIRS QSRPNDIMAE VCRAIKQLDY EWKVVNPYYL RVRRKNPVTS DATA SEQUENCE TFSKMSLQLY QVDSRTYLLD FRSIDDEXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XVAPRPGSHT IEFFEMCANL DATA SEQUENCE IKILAQ 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 393 S HA 0.000 nan 4.470 nan 0.000 0.327 393 S C 0.000 174.411 174.600 -0.316 0.000 1.055 393 S CA 0.000 58.015 58.200 -0.308 0.000 1.107 393 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 394 M N 1.523 120.938 119.600 -0.307 0.000 2.155 394 M HA 0.331 4.811 4.480 0.000 0.000 0.258 394 M C 1.144 177.265 176.300 -0.298 0.000 1.092 394 M CA 1.479 56.656 55.300 -0.206 0.000 1.153 394 M CB -0.544 31.979 32.600 -0.128 0.000 1.316 394 M HN 0.777 nan 8.290 nan 0.000 0.431 395 A N 0.039 122.620 122.820 -0.398 0.000 2.280 395 A HA 0.382 4.702 4.320 0.000 0.000 0.320 395 A C -1.673 175.540 177.584 -0.618 0.000 1.366 395 A CA -0.522 51.279 52.037 -0.394 0.000 0.938 395 A CB -0.481 18.355 19.000 -0.272 0.000 1.157 395 A HN 0.483 nan 8.150 nan 0.000 0.536 396 W N 1.397 122.511 121.300 -0.310 0.000 2.351 396 W HA 0.517 5.178 4.660 0.000 0.000 0.311 396 W C 0.082 176.379 176.519 -0.370 0.000 1.168 396 W CA 0.166 57.359 57.345 -0.252 0.000 1.200 396 W CB 0.878 30.276 29.460 -0.103 0.000 1.221 396 W HN 0.690 nan 8.180 nan 0.000 0.519 397 H N 2.557 121.775 119.070 0.247 0.000 2.457 397 H HA 0.342 4.898 4.556 0.000 0.000 0.335 397 H C -0.493 174.946 175.328 0.184 0.000 1.115 397 H CA -1.162 54.984 56.048 0.162 0.000 1.219 397 H CB 1.414 31.234 29.762 0.098 0.000 1.471 397 H HN 0.264 nan 8.280 nan 0.000 0.491 398 L N 3.434 124.811 121.223 0.256 0.000 2.433 398 L HA 0.275 4.615 4.340 0.000 0.000 0.275 398 L C 1.093 178.120 176.870 0.262 0.000 1.128 398 L CA 1.089 56.065 54.840 0.226 0.000 0.875 398 L CB -0.643 41.511 42.059 0.159 0.000 1.171 398 L HN 0.991 nan 8.230 nan 0.000 0.463 399 G N 5.072 114.058 108.800 0.310 0.000 2.602 399 G HA2 -0.307 3.653 3.960 0.000 0.000 0.306 399 G HA3 -0.307 3.653 3.960 0.000 0.000 0.306 399 G C -0.120 174.953 174.900 0.289 0.000 1.301 399 G CA 0.642 45.976 45.100 0.391 0.000 0.974 399 G HN 1.344 nan 8.290 nan 0.000 0.547 400 I N -2.886 117.864 120.570 0.300 0.000 2.730 400 I HA 0.865 5.035 4.170 0.000 0.000 0.298 400 I C -0.115 176.094 176.117 0.155 0.000 1.089 400 I CA -1.339 60.076 61.300 0.191 0.000 1.041 400 I CB 2.185 40.298 38.000 0.188 0.000 1.235 400 I HN 0.632 nan 8.210 nan 0.000 0.423 401 R N 2.316 122.872 120.500 0.093 0.000 2.668 401 R HA 0.786 5.126 4.340 0.000 0.000 0.279 401 R C -0.788 175.558 176.300 0.077 0.000 0.976 401 R CA -0.916 55.232 56.100 0.081 0.000 0.978 401 R CB 2.059 32.381 30.300 0.037 0.000 1.133 401 R HN 0.786 nan 8.270 nan 0.000 0.484 402 S N 0.041 115.802 115.700 0.103 0.000 2.541 402 S HA 0.164 4.634 4.470 0.000 0.000 0.271 402 S C -0.652 174.038 174.600 0.149 0.000 1.133 402 S CA -0.629 57.639 58.200 0.113 0.000 0.876 402 S CB 1.774 65.051 63.200 0.127 0.000 1.105 402 S HN 0.664 nan 8.310 nan 0.000 0.470 403 Q N 1.496 121.364 119.800 0.114 0.000 2.188 403 Q HA 0.289 4.629 4.340 0.000 0.000 0.212 403 Q C -0.060 176.040 176.000 0.167 0.000 0.846 403 Q CA -0.211 55.670 55.803 0.130 0.000 0.989 403 Q CB 0.798 29.566 28.738 0.049 0.000 1.114 403 Q HN 0.531 nan 8.270 nan 0.000 0.488 404 S N 1.085 116.874 115.700 0.150 0.000 2.593 404 S HA 0.208 4.678 4.470 0.000 0.000 0.269 404 S C 0.343 174.987 174.600 0.073 0.000 1.334 404 S CA -0.458 57.797 58.200 0.091 0.000 1.015 404 S CB 0.779 64.008 63.200 0.050 0.000 0.912 404 S HN 0.263 nan 8.310 nan 0.000 0.541 405 R N 1.711 122.220 120.500 0.015 0.000 2.570 405 R HA 0.069 4.409 4.340 0.000 0.000 0.277 405 R C -1.731 174.464 176.300 -0.176 0.000 1.039 405 R CA -1.319 54.746 56.100 -0.058 0.000 1.065 405 R CB -0.143 30.145 30.300 -0.020 0.000 0.964 405 R HN 0.424 nan 8.270 nan 0.000 0.428 406 P HA -0.195 nan 4.420 nan 0.000 0.216 406 P C 0.399 177.655 177.300 -0.073 0.000 1.150 406 P CA 1.229 64.117 63.100 -0.353 0.000 0.837 406 P CB 0.098 31.514 31.700 -0.473 0.000 0.786 407 N N -0.119 118.558 118.700 -0.038 0.000 2.104 407 N HA -0.177 4.563 4.740 0.000 0.000 0.190 407 N C 1.105 176.600 175.510 -0.026 0.000 1.024 407 N CA 1.634 54.675 53.050 -0.014 0.000 0.853 407 N CB -1.441 37.040 38.487 -0.011 0.000 1.008 407 N HN 0.163 nan 8.380 nan 0.000 0.424 408 D N 0.816 121.196 120.400 -0.033 0.000 2.183 408 D HA 0.048 4.688 4.640 0.000 0.000 0.203 408 D C 2.195 178.479 176.300 -0.028 0.000 0.969 408 D CA 0.346 54.330 54.000 -0.026 0.000 0.842 408 D CB -0.158 40.631 40.800 -0.017 0.000 0.957 408 D HN 0.351 nan 8.370 nan 0.000 0.484 409 I N 0.544 121.092 120.570 -0.035 0.000 2.142 409 I HA -0.246 3.924 4.170 0.000 0.000 0.240 409 I C 2.317 178.418 176.117 -0.026 0.000 1.078 409 I CA 0.843 62.128 61.300 -0.026 0.000 1.343 409 I CB -0.217 37.764 38.000 -0.032 0.000 1.046 409 I HN -0.033 nan 8.210 nan 0.000 0.405 410 M N 0.628 120.216 119.600 -0.020 0.000 2.099 410 M HA -0.132 4.348 4.480 0.000 0.000 0.262 410 M C 2.691 178.959 176.300 -0.054 0.000 1.067 410 M CA 1.943 57.226 55.300 -0.027 0.000 1.124 410 M CB -1.527 31.063 32.600 -0.015 0.000 1.353 410 M HN 0.306 nan 8.290 nan 0.000 0.410 411 A N 0.444 123.237 122.820 -0.045 0.000 1.873 411 A HA -0.194 4.126 4.320 0.000 0.000 0.218 411 A C 2.151 179.692 177.584 -0.071 0.000 1.193 411 A CA 1.807 53.813 52.037 -0.050 0.000 0.629 411 A CB -0.665 18.315 19.000 -0.034 0.000 0.826 411 A HN 0.465 nan 8.150 nan 0.000 0.447 412 E N -0.322 119.842 120.200 -0.060 0.000 2.106 412 E HA -0.136 4.214 4.350 0.000 0.000 0.192 412 E C 2.358 178.902 176.600 -0.092 0.000 0.984 412 E CA 1.616 57.977 56.400 -0.065 0.000 0.806 412 E CB -0.738 28.938 29.700 -0.039 0.000 0.750 412 E HN 0.678 nan 8.360 nan 0.000 0.458 413 V N -0.741 119.118 119.914 -0.091 0.000 2.427 413 V HA -0.214 3.906 4.120 0.000 0.000 0.248 413 V C 2.402 178.359 176.094 -0.230 0.000 1.051 413 V CA 1.627 63.859 62.300 -0.113 0.000 1.048 413 V CB -1.103 30.677 31.823 -0.071 0.000 0.666 413 V HN 0.159 nan 8.190 nan 0.000 0.456 414 C N 0.158 119.291 119.300 -0.278 0.000 2.425 414 C HA -0.058 4.402 4.460 0.000 0.000 0.277 414 C C 2.925 177.626 174.990 -0.481 0.000 1.280 414 C CA 1.631 60.345 59.018 -0.507 0.000 1.744 414 C CB -1.413 26.120 27.740 -0.345 0.000 1.989 414 C HN 0.677 nan 8.230 nan 0.000 0.491 415 R N 1.112 121.454 120.500 -0.264 0.000 2.073 415 R HA -0.138 4.202 4.340 0.000 0.000 0.234 415 R C 2.244 178.415 176.300 -0.215 0.000 1.134 415 R CA 1.848 57.830 56.100 -0.196 0.000 0.952 415 R CB -0.422 29.809 30.300 -0.115 0.000 0.850 415 R HN 0.485 nan 8.270 nan 0.000 0.433 416 A N 1.019 123.713 122.820 -0.209 0.000 1.902 416 A HA -0.124 4.196 4.320 0.000 0.000 0.217 416 A C 2.167 179.570 177.584 -0.303 0.000 1.181 416 A CA 1.292 53.205 52.037 -0.207 0.000 0.623 416 A CB -0.453 18.457 19.000 -0.150 0.000 0.818 416 A HN 0.356 nan 8.150 nan 0.000 0.443 417 I N -0.555 119.795 120.570 -0.366 0.000 2.163 417 I HA -0.284 3.886 4.170 0.000 0.000 0.243 417 I C 2.585 178.488 176.117 -0.356 0.000 1.085 417 I CA 1.858 62.914 61.300 -0.407 0.000 1.347 417 I CB -0.217 37.485 38.000 -0.497 0.000 1.044 417 I HN 0.330 nan 8.210 nan 0.000 0.408 418 K N 0.433 120.585 120.400 -0.413 0.000 2.057 418 K HA -0.274 4.046 4.320 0.000 0.000 0.207 418 K C 2.214 178.758 176.600 -0.094 0.000 1.049 418 K CA 1.656 57.846 56.287 -0.162 0.000 0.931 418 K CB -0.026 32.394 32.500 -0.133 0.000 0.714 418 K HN 0.154 nan 8.250 nan 0.000 0.440 419 Q N 0.160 119.869 119.800 -0.152 0.000 2.167 419 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 419 Q C 1.318 177.233 176.000 -0.141 0.000 0.970 419 Q CA 1.072 56.804 55.803 -0.119 0.000 0.855 419 Q CB 0.171 28.834 28.738 -0.125 0.000 0.911 419 Q HN 0.160 nan 8.270 nan 0.000 0.438 420 L N 0.658 121.722 121.223 -0.265 0.000 2.591 420 L HA 0.059 4.400 4.340 0.000 0.000 0.228 420 L C -0.231 176.541 176.870 -0.163 0.000 1.133 420 L CA 0.821 55.447 54.840 -0.358 0.000 0.880 420 L CB -0.047 41.473 42.059 -0.897 0.000 1.033 420 L HN 0.212 nan 8.230 nan 0.000 0.450 421 D N -1.397 118.985 120.400 -0.030 0.000 2.870 421 D HA -0.283 4.357 4.640 0.000 0.000 0.228 421 D C 0.069 176.579 176.300 0.349 0.000 1.147 421 D CA 0.704 54.793 54.000 0.147 0.000 0.757 421 D CB -1.333 39.545 40.800 0.131 0.000 1.091 421 D HN 0.356 nan 8.370 nan 0.000 0.429 422 Y N 0.677 121.055 120.300 0.131 0.000 2.301 422 Y HA 0.175 4.725 4.550 0.000 0.000 0.328 422 Y C 1.735 177.819 175.900 0.307 0.000 1.242 422 Y CA -0.890 57.318 58.100 0.181 0.000 1.323 422 Y CB 0.779 39.326 38.460 0.145 0.000 1.266 422 Y HN -0.059 nan 8.280 nan 0.000 0.527 423 E N 2.203 122.674 120.200 0.453 0.000 2.283 423 E HA 0.351 4.701 4.350 0.000 0.000 0.271 423 E C -1.380 175.520 176.600 0.499 0.000 1.031 423 E CA -0.658 55.984 56.400 0.405 0.000 0.868 423 E CB 1.784 31.596 29.700 0.187 0.000 1.094 423 E HN 0.711 nan 8.360 nan 0.000 0.401 424 W N 0.368 121.710 121.300 0.071 0.000 3.137 424 W HA 0.653 5.313 4.660 0.000 0.000 0.324 424 W C -1.764 174.755 176.519 0.000 0.000 1.253 424 W CA -1.020 56.351 57.345 0.043 0.000 1.183 424 W CB 1.310 30.804 29.460 0.057 0.000 1.424 424 W HN 0.334 nan 8.180 nan 0.000 0.566 425 K N 1.657 122.044 120.400 -0.021 0.000 2.422 425 K HA 0.557 4.877 4.320 0.000 0.000 0.251 425 K C -1.457 175.133 176.600 -0.017 0.000 0.933 425 K CA -1.134 55.057 56.287 -0.160 0.000 0.798 425 K CB 2.842 35.254 32.500 -0.146 0.000 1.238 425 K HN 0.389 nan 8.250 nan 0.000 0.428 426 V N 3.825 123.717 119.914 -0.038 0.000 2.353 426 V HA 0.031 4.151 4.120 0.000 0.000 0.264 426 V C 1.069 177.108 176.094 -0.092 0.000 1.049 426 V CA -0.241 62.057 62.300 -0.005 0.000 0.896 426 V CB 0.887 32.729 31.823 0.032 0.000 1.025 426 V HN 0.675 nan 8.190 nan 0.000 0.475 427 V N 4.009 123.818 119.914 -0.175 0.000 2.302 427 V HA 0.038 4.158 4.120 0.000 0.000 0.243 427 V C 0.896 176.955 176.094 -0.059 0.000 1.036 427 V CA 1.293 63.471 62.300 -0.203 0.000 1.020 427 V CB -0.254 31.247 31.823 -0.537 0.000 0.657 427 V HN 0.852 nan 8.190 nan 0.000 0.453 428 N N -1.174 117.531 118.700 0.008 0.000 2.380 428 N HA 0.355 5.095 4.740 0.000 0.000 0.290 428 N C -2.229 173.249 175.510 -0.052 0.000 1.236 428 N CA -1.715 51.356 53.050 0.035 0.000 0.780 428 N CB 1.607 40.189 38.487 0.158 0.000 1.438 428 N HN -0.168 nan 8.380 nan 0.000 0.491 429 P HA -0.082 nan 4.420 nan 0.000 0.220 429 P C -0.073 176.908 177.300 -0.531 0.000 1.144 429 P CA 1.563 64.401 63.100 -0.436 0.000 0.800 429 P CB 0.029 31.305 31.700 -0.707 0.000 0.772 430 Y N -4.378 115.936 120.300 0.023 0.000 2.696 430 Y HA 0.313 4.863 4.550 0.000 0.000 0.260 430 Y C 0.146 176.072 175.900 0.044 0.000 1.165 430 Y CA -0.801 57.292 58.100 -0.011 0.000 1.189 430 Y CB 0.373 38.790 38.460 -0.071 0.000 1.180 430 Y HN -0.155 nan 8.280 nan 0.000 0.538 431 Y N 1.674 121.981 120.300 0.012 0.000 2.307 431 Y HA 0.585 5.135 4.550 0.000 0.000 0.323 431 Y C -1.841 174.074 175.900 0.025 0.000 1.100 431 Y CA -2.305 55.794 58.100 -0.001 0.000 1.140 431 Y CB 0.430 38.888 38.460 -0.003 0.000 1.159 431 Y HN -0.021 nan 8.280 nan 0.000 0.436 432 L N 5.864 127.170 121.223 0.139 0.000 2.346 432 L HA 0.682 5.022 4.340 0.000 0.000 0.274 432 L C -0.381 176.498 176.870 0.015 0.000 1.007 432 L CA -1.165 53.700 54.840 0.042 0.000 0.818 432 L CB 2.367 44.503 42.059 0.129 0.000 1.284 432 L HN 0.468 nan 8.230 nan 0.000 0.424 433 R N 1.362 121.852 120.500 -0.017 0.000 2.387 433 R HA 0.621 4.961 4.340 0.000 0.000 0.314 433 R C -0.906 175.478 176.300 0.140 0.000 0.958 433 R CA -0.402 55.718 56.100 0.032 0.000 0.846 433 R CB 2.065 32.326 30.300 -0.065 0.000 1.147 433 R HN 0.489 nan 8.270 nan 0.000 0.447 434 V N 1.153 121.174 119.914 0.179 0.000 2.864 434 V HA 0.747 4.867 4.120 0.000 0.000 0.314 434 V C -0.937 175.257 176.094 0.165 0.000 1.073 434 V CA -0.871 61.569 62.300 0.234 0.000 0.956 434 V CB 2.056 34.056 31.823 0.295 0.000 1.023 434 V HN 0.801 nan 8.190 nan 0.000 0.435 435 R N 3.317 123.918 120.500 0.168 0.000 2.604 435 R HA 0.662 5.002 4.340 0.000 0.000 0.281 435 R C -1.351 175.006 176.300 0.094 0.000 1.020 435 R CA -0.815 55.361 56.100 0.127 0.000 0.899 435 R CB 1.794 32.174 30.300 0.133 0.000 1.205 435 R HN 0.972 nan 8.270 nan 0.000 0.450 436 R N 3.926 124.424 120.500 -0.002 0.000 2.574 436 R HA 0.289 4.629 4.340 0.000 0.000 0.288 436 R C -1.586 174.655 176.300 -0.098 0.000 1.004 436 R CA -0.652 55.337 56.100 -0.186 0.000 0.895 436 R CB 1.867 31.719 30.300 -0.747 0.000 1.191 436 R HN 0.692 nan 8.270 nan 0.000 0.444 437 K N 3.464 123.749 120.400 -0.193 0.000 2.248 437 K HA 0.127 4.447 4.320 0.000 0.000 0.281 437 K C -0.247 176.166 176.600 -0.312 0.000 1.054 437 K CA -0.485 55.452 56.287 -0.584 0.000 0.903 437 K CB 0.643 32.707 32.500 -0.727 0.000 1.077 437 K HN 0.488 nan 8.250 nan 0.000 0.474 438 N N 6.094 124.618 118.700 -0.293 0.000 2.452 438 N HA -0.001 4.739 4.740 0.000 0.000 0.266 438 N C -1.689 173.742 175.510 -0.133 0.000 1.209 438 N CA -1.415 51.539 53.050 -0.161 0.000 0.929 438 N CB 1.174 39.586 38.487 -0.124 0.000 1.063 438 N HN 0.468 nan 8.380 nan 0.000 0.472 439 P HA -0.120 nan 4.420 nan 0.000 0.217 439 P C 1.329 178.603 177.300 -0.043 0.000 1.150 439 P CA 0.887 63.958 63.100 -0.049 0.000 0.832 439 P CB 0.449 32.141 31.700 -0.014 0.000 0.787 440 V N -0.039 119.852 119.914 -0.037 0.000 2.379 440 V HA -0.099 4.022 4.120 0.000 0.000 0.243 440 V C 2.464 178.538 176.094 -0.033 0.000 1.035 440 V CA 2.394 64.677 62.300 -0.027 0.000 1.035 440 V CB -1.705 30.108 31.823 -0.017 0.000 0.673 440 V HN 0.141 nan 8.190 nan 0.000 0.457 441 T N -1.291 113.236 114.554 -0.045 0.000 3.054 441 T HA 0.030 4.380 4.350 0.000 0.000 0.259 441 T C 1.265 175.929 174.700 -0.061 0.000 1.092 441 T CA 0.990 63.064 62.100 -0.043 0.000 1.121 441 T CB 0.147 68.993 68.868 -0.037 0.000 0.912 441 T HN 0.448 nan 8.240 nan 0.000 0.489 442 S N 0.770 116.408 115.700 -0.104 0.000 3.084 442 S HA -0.169 4.301 4.470 0.000 0.000 0.277 442 S C 0.675 175.144 174.600 -0.219 0.000 1.295 442 S CA 0.991 59.099 58.200 -0.154 0.000 1.170 442 S CB -2.222 60.930 63.200 -0.081 0.000 1.412 442 S HN 0.886 nan 8.310 nan 0.000 0.669 443 T N -0.611 113.837 114.554 -0.177 0.000 2.874 443 T HA 0.716 5.066 4.350 0.000 0.000 0.281 443 T C -0.143 174.400 174.700 -0.263 0.000 0.994 443 T CA -0.524 61.504 62.100 -0.119 0.000 1.015 443 T CB 0.648 69.512 68.868 -0.006 0.000 1.028 443 T HN 0.100 nan 8.240 nan 0.000 0.523 444 F N 0.500 120.458 119.950 0.013 0.000 2.443 444 F HA 0.590 5.116 4.527 -0.000 0.000 0.335 444 F C 0.714 176.526 175.800 0.021 0.000 1.104 444 F CA -0.552 57.451 58.000 0.005 0.000 1.013 444 F CB 2.210 41.216 39.000 0.010 0.000 1.136 444 F HN 0.581 nan 8.300 nan 0.000 0.470 445 S N 2.552 118.346 115.700 0.158 0.000 2.526 445 S HA 0.630 5.100 4.470 0.000 0.000 0.293 445 S C -0.944 173.709 174.600 0.089 0.000 1.092 445 S CA -1.022 57.230 58.200 0.086 0.000 0.980 445 S CB 1.847 64.997 63.200 -0.083 0.000 1.048 445 S HN 0.442 nan 8.310 nan 0.000 0.483 446 K N 2.206 122.676 120.400 0.118 0.000 2.371 446 K HA 0.739 5.059 4.320 0.000 0.000 0.251 446 K C -0.721 175.956 176.600 0.129 0.000 0.934 446 K CA -0.642 55.715 56.287 0.116 0.000 0.798 446 K CB 1.988 34.554 32.500 0.110 0.000 1.204 446 K HN 0.727 nan 8.250 nan 0.000 0.427 447 M N -1.686 118.012 119.600 0.164 0.000 2.683 447 M HA 0.548 5.028 4.480 0.000 0.000 0.274 447 M C -1.201 175.234 176.300 0.224 0.000 1.272 447 M CA -0.790 54.644 55.300 0.223 0.000 0.833 447 M CB 2.250 35.093 32.600 0.404 0.000 1.708 447 M HN 0.249 nan 8.290 nan 0.000 0.463 448 S N 1.129 116.980 115.700 0.252 0.000 2.501 448 S HA 0.836 5.306 4.470 0.000 0.000 0.301 448 S C -1.114 173.628 174.600 0.237 0.000 1.096 448 S CA -0.676 57.688 58.200 0.274 0.000 1.063 448 S CB 1.534 64.946 63.200 0.353 0.000 1.042 448 S HN 0.526 nan 8.310 nan 0.000 0.494 449 L N 2.878 124.212 121.223 0.184 0.000 2.341 449 L HA 0.620 4.960 4.340 0.000 0.000 0.278 449 L C -0.466 176.436 176.870 0.053 0.000 1.005 449 L CA -0.252 54.586 54.840 -0.004 0.000 0.818 449 L CB 1.824 43.832 42.059 -0.085 0.000 1.259 449 L HN 0.571 nan 8.230 nan 0.000 0.418 450 Q N 3.047 122.785 119.800 -0.102 0.000 2.274 450 Q HA 0.537 4.877 4.340 0.000 0.000 0.268 450 Q C -1.764 174.049 176.000 -0.312 0.000 1.015 450 Q CA -0.494 55.177 55.803 -0.221 0.000 0.775 450 Q CB 1.791 30.273 28.738 -0.426 0.000 1.256 450 Q HN 0.508 nan 8.270 nan 0.000 0.442 451 L N 4.930 126.016 121.223 -0.230 0.000 2.305 451 L HA 0.497 4.837 4.340 0.000 0.000 0.281 451 L C -1.569 175.089 176.870 -0.353 0.000 1.085 451 L CA 0.255 54.984 54.840 -0.184 0.000 0.813 451 L CB 0.264 42.288 42.059 -0.058 0.000 1.157 451 L HN 0.740 nan 8.230 nan 0.000 0.436 452 Y N 2.577 122.871 120.300 -0.011 0.000 2.562 452 Y HA 0.466 5.016 4.550 0.000 0.000 0.343 452 Y C -0.173 175.761 175.900 0.058 0.000 1.025 452 Y CA -0.701 57.392 58.100 -0.012 0.000 1.082 452 Y CB 1.663 40.122 38.460 -0.001 0.000 1.264 452 Y HN 0.496 nan 8.280 nan 0.000 0.478 453 Q N 1.553 121.484 119.800 0.218 0.000 2.290 453 Q HA 0.418 4.758 4.340 0.000 0.000 0.259 453 Q C -0.130 175.873 176.000 0.004 0.000 0.941 453 Q CA -0.446 55.417 55.803 0.100 0.000 0.912 453 Q CB 1.501 30.287 28.738 0.081 0.000 1.244 453 Q HN 0.789 nan 8.270 nan 0.000 0.441 454 V N -0.104 119.754 119.914 -0.093 0.000 3.455 454 V HA 0.329 4.449 4.120 0.000 0.000 0.250 454 V C 0.086 176.118 176.094 -0.104 0.000 1.230 454 V CA 0.475 62.729 62.300 -0.076 0.000 1.105 454 V CB 0.543 32.338 31.823 -0.048 0.000 0.850 454 V HN 0.560 nan 8.190 nan 0.000 0.461 455 D N 0.570 120.867 120.400 -0.172 0.000 2.808 455 D HA 0.499 5.139 4.640 0.000 0.000 0.249 455 D C 1.295 177.493 176.300 -0.169 0.000 1.151 455 D CA 0.517 54.430 54.000 -0.145 0.000 1.089 455 D CB 1.471 42.186 40.800 -0.141 0.000 1.295 455 D HN 0.179 nan 8.370 nan 0.000 0.631 456 S N -1.040 114.581 115.700 -0.132 0.000 2.524 456 S HA 0.112 4.582 4.470 0.000 0.000 0.216 456 S C 1.157 175.671 174.600 -0.142 0.000 0.987 456 S CA 0.075 58.210 58.200 -0.109 0.000 0.909 456 S CB 0.124 63.293 63.200 -0.051 0.000 0.781 456 S HN 0.288 nan 8.310 nan 0.000 0.521 457 R N 0.826 121.215 120.500 -0.185 0.000 2.404 457 R HA 0.262 4.602 4.340 0.000 0.000 0.237 457 R C -0.416 175.694 176.300 -0.317 0.000 0.907 457 R CA 0.181 56.182 56.100 -0.165 0.000 1.063 457 R CB 0.436 30.689 30.300 -0.078 0.000 1.134 457 R HN 0.201 nan 8.270 nan 0.000 0.529 458 T N 0.764 115.003 114.554 -0.525 0.000 2.848 458 T HA 0.498 4.848 4.350 0.000 0.000 0.285 458 T C -1.163 173.107 174.700 -0.717 0.000 0.995 458 T CA -0.493 61.335 62.100 -0.454 0.000 0.970 458 T CB 1.363 70.113 68.868 -0.195 0.000 0.976 458 T HN -0.048 nan 8.240 nan 0.000 0.441 459 Y N 1.693 121.998 120.300 0.009 0.000 2.562 459 Y HA 0.760 5.310 4.550 0.000 0.000 0.343 459 Y C -0.466 175.458 175.900 0.041 0.000 1.025 459 Y CA -1.599 56.508 58.100 0.013 0.000 1.082 459 Y CB 1.445 39.898 38.460 -0.011 0.000 1.264 459 Y HN 0.388 nan 8.280 nan 0.000 0.478 460 L N 3.750 125.106 121.223 0.222 0.000 2.406 460 L HA 0.563 4.903 4.340 0.000 0.000 0.272 460 L C -1.962 175.021 176.870 0.188 0.000 0.980 460 L CA -1.223 53.731 54.840 0.190 0.000 0.831 460 L CB 1.287 43.451 42.059 0.174 0.000 1.253 460 L HN 0.632 nan 8.230 nan 0.000 0.406 461 L N 4.769 126.073 121.223 0.136 0.000 2.260 461 L HA 0.502 4.842 4.340 0.000 0.000 0.289 461 L C -0.713 176.165 176.870 0.015 0.000 1.057 461 L CA 0.266 55.107 54.840 0.001 0.000 0.811 461 L CB 0.862 42.881 42.059 -0.066 0.000 1.184 461 L HN 0.799 nan 8.230 nan 0.000 0.429 462 D N 4.006 124.397 120.400 -0.014 0.000 2.193 462 D HA 0.425 5.065 4.640 0.000 0.000 0.244 462 D C -1.364 174.918 176.300 -0.030 0.000 1.064 462 D CA -0.040 54.045 54.000 0.143 0.000 0.845 462 D CB 0.691 41.687 40.800 0.327 0.000 1.148 462 D HN 0.237 nan 8.370 nan 0.000 0.464 463 F N 2.381 122.481 119.950 0.251 0.000 2.482 463 F HA 0.515 5.042 4.527 0.000 0.000 0.331 463 F C 0.529 176.577 175.800 0.414 0.000 1.115 463 F CA -0.949 57.246 58.000 0.324 0.000 0.955 463 F CB 1.731 40.917 39.000 0.310 0.000 1.136 463 F HN 0.151 nan 8.300 nan 0.000 0.452 464 R N 1.584 122.381 120.500 0.496 0.000 2.574 464 R HA 0.511 4.851 4.340 0.000 0.000 0.288 464 R C -0.823 175.459 176.300 -0.030 0.000 1.004 464 R CA -0.524 55.701 56.100 0.208 0.000 0.895 464 R CB 1.812 32.195 30.300 0.139 0.000 1.191 464 R HN 0.846 nan 8.270 nan 0.000 0.444 465 S N 4.219 119.525 115.700 -0.655 0.000 2.592 465 S HA 0.403 4.873 4.470 0.000 0.000 0.271 465 S C 0.279 174.770 174.600 -0.182 0.000 1.326 465 S CA -0.557 57.254 58.200 -0.647 0.000 1.024 465 S CB 0.866 63.361 63.200 -1.174 0.000 0.921 465 S HN 0.511 nan 8.310 nan 0.000 0.527 466 I N 2.203 122.765 120.570 -0.013 0.000 2.362 466 I HA 0.268 4.438 4.170 0.000 0.000 0.289 466 I C -0.441 175.708 176.117 0.054 0.000 0.994 466 I CA -0.770 60.550 61.300 0.033 0.000 1.158 466 I CB 1.385 39.424 38.000 0.065 0.000 1.315 466 I HN 0.625 nan 8.210 nan 0.000 0.451 467 D N 5.464 125.839 120.400 -0.043 0.000 2.414 467 D HA 0.035 4.675 4.640 0.000 0.000 0.242 467 D C -0.416 175.803 176.300 -0.135 0.000 1.129 467 D CA 0.046 53.948 54.000 -0.163 0.000 0.885 467 D CB 0.780 41.496 40.800 -0.140 0.000 1.198 467 D HN 0.379 nan 8.370 nan 0.000 0.437 468 D N 2.008 122.269 120.400 -0.231 0.000 2.520 468 D HA 0.102 4.742 4.640 0.000 0.000 0.243 468 D C 0.747 177.002 176.300 -0.076 0.000 1.160 468 D CA 1.129 55.058 54.000 -0.119 0.000 0.877 468 D CB 0.251 40.968 40.800 -0.138 0.000 1.150 468 D HN 0.342 nan 8.370 nan 0.000 0.494 525 A N 5.359 128.183 122.820 0.006 0.000 2.393 525 A HA 1.052 5.372 4.320 0.000 0.000 0.306 525 A C -2.633 174.956 177.584 0.008 0.000 1.050 525 A CA -1.405 50.637 52.037 0.007 0.000 0.724 525 A CB 1.259 20.263 19.000 0.007 0.000 1.248 525 A HN 0.698 nan 8.150 nan 0.000 0.424 526 P HA 0.386 nan 4.420 nan 0.000 0.269 526 P C -0.149 177.156 177.300 0.009 0.000 1.209 526 P CA -0.177 62.928 63.100 0.010 0.000 0.776 526 P CB 0.420 32.127 31.700 0.012 0.000 0.876 527 R N 1.822 122.327 120.500 0.009 0.000 2.560 527 R HA 0.340 4.680 4.340 0.000 0.000 0.270 527 R C -1.870 174.435 176.300 0.009 0.000 1.074 527 R CA -1.349 54.755 56.100 0.008 0.000 1.140 527 R CB -0.505 29.800 30.300 0.008 0.000 1.073 527 R HN 0.424 nan 8.270 nan 0.000 0.527 528 P HA 0.103 nan 4.420 nan 0.000 0.264 528 P C -0.641 176.663 177.300 0.007 0.000 1.183 528 P CA 0.440 63.543 63.100 0.006 0.000 0.763 528 P CB 0.594 32.294 31.700 0.001 0.000 0.807 529 G N 0.265 109.070 108.800 0.009 0.000 2.697 529 G HA2 0.311 4.271 3.960 0.000 0.000 0.684 529 G HA3 0.311 4.271 3.960 0.000 0.000 0.684 529 G C -1.035 173.878 174.900 0.021 0.000 1.274 529 G CA -0.310 44.798 45.100 0.013 0.000 0.806 529 G HN 0.693 nan 8.290 nan 0.000 0.644 530 S N 0.810 116.523 115.700 0.022 0.000 2.653 530 S HA 0.446 4.916 4.470 0.000 0.000 0.268 530 S C 0.783 175.402 174.600 0.031 0.000 1.153 530 S CA 0.192 58.412 58.200 0.033 0.000 1.036 530 S CB 0.845 64.060 63.200 0.024 0.000 1.103 530 S HN 1.116 nan 8.310 nan 0.000 0.466 531 H N 3.821 122.872 119.070 -0.031 0.000 2.353 531 H HA -0.097 4.460 4.556 0.000 0.000 0.298 531 H C 1.420 176.707 175.328 -0.067 0.000 1.103 531 H CA 2.713 58.738 56.048 -0.038 0.000 1.293 531 H CB 0.016 29.752 29.762 -0.045 0.000 1.372 531 H HN 0.676 nan 8.280 nan 0.000 0.501 532 T N 1.521 116.061 114.554 -0.023 0.000 2.737 532 T HA -0.076 4.274 4.350 0.000 0.000 0.265 532 T C 2.208 176.671 174.700 -0.394 0.000 1.038 532 T CA 1.061 63.036 62.100 -0.207 0.000 1.144 532 T CB -0.003 68.766 68.868 -0.165 0.000 0.866 532 T HN 0.204 nan 8.240 nan 0.000 0.434 533 I N 1.540 122.012 120.570 -0.163 0.000 2.315 533 I HA -0.059 4.111 4.170 0.000 0.000 0.248 533 I C 2.351 178.445 176.117 -0.038 0.000 1.117 533 I CA 1.276 62.555 61.300 -0.035 0.000 1.404 533 I CB -1.206 36.834 38.000 0.067 0.000 1.071 533 I HN 0.393 nan 8.210 nan 0.000 0.419 534 E N 0.346 120.502 120.200 -0.074 0.000 2.110 534 E HA -0.255 4.095 4.350 0.000 0.000 0.193 534 E C 2.110 178.660 176.600 -0.084 0.000 0.988 534 E CA 1.126 57.480 56.400 -0.076 0.000 0.804 534 E CB -0.300 29.339 29.700 -0.101 0.000 0.745 534 E HN 0.415 nan 8.360 nan 0.000 0.458 535 F N 0.841 120.607 119.950 -0.307 0.000 2.134 535 F HA -0.194 4.333 4.527 0.000 0.000 0.299 535 F C 1.698 177.451 175.800 -0.079 0.000 1.097 535 F CA 1.445 59.291 58.000 -0.257 0.000 1.264 535 F CB -0.492 38.294 39.000 -0.357 0.000 1.001 535 F HN -0.055 nan 8.300 nan 0.000 0.479 536 F N 0.895 120.661 119.950 -0.307 0.000 2.095 536 F HA -0.210 4.317 4.527 0.000 0.000 0.298 536 F C 2.503 178.133 175.800 -0.284 0.000 1.104 536 F CA 1.375 59.148 58.000 -0.378 0.000 1.232 536 F CB -0.552 38.354 39.000 -0.157 0.000 0.987 536 F HN 0.035 nan 8.300 nan 0.000 0.475 537 E N 0.113 120.330 120.200 0.027 0.000 2.072 537 E HA -0.220 4.130 4.350 0.000 0.000 0.191 537 E C 2.265 178.861 176.600 -0.007 0.000 0.985 537 E CA 1.109 57.513 56.400 0.007 0.000 0.801 537 E CB -0.198 29.516 29.700 0.023 0.000 0.750 537 E HN 0.460 nan 8.360 nan 0.000 0.452 538 M N 0.353 119.938 119.600 -0.025 0.000 2.080 538 M HA -0.235 4.245 4.480 0.000 0.000 0.260 538 M C 2.572 178.895 176.300 0.037 0.000 1.068 538 M CA 1.316 56.645 55.300 0.048 0.000 1.109 538 M CB -0.475 32.125 32.600 0.000 0.000 1.342 538 M HN 0.308 nan 8.290 nan 0.000 0.405 539 C N -0.045 119.147 119.300 -0.180 0.000 2.413 539 C HA -0.152 4.308 4.460 0.000 0.000 0.277 539 C C 3.011 177.835 174.990 -0.277 0.000 1.228 539 C CA 1.106 59.900 59.018 -0.374 0.000 1.731 539 C CB -1.423 25.846 27.740 -0.785 0.000 2.042 539 C HN 0.676 nan 8.230 nan 0.000 0.468 540 A N 1.187 123.887 122.820 -0.200 0.000 1.933 540 A HA -0.179 4.141 4.320 0.000 0.000 0.218 540 A C 1.885 179.434 177.584 -0.058 0.000 1.175 540 A CA 2.010 53.969 52.037 -0.129 0.000 0.628 540 A CB -0.571 18.374 19.000 -0.092 0.000 0.814 540 A HN 0.662 nan 8.150 nan 0.000 0.444 541 N N 0.071 118.764 118.700 -0.011 0.000 2.142 541 N HA -0.066 4.674 4.740 0.000 0.000 0.186 541 N C 1.662 177.172 175.510 0.000 0.000 1.023 541 N CA 1.205 54.265 53.050 0.016 0.000 0.852 541 N CB -0.515 38.025 38.487 0.087 0.000 0.998 541 N HN 0.488 nan 8.380 nan 0.000 0.424 542 L N 0.669 121.921 121.223 0.048 0.000 2.017 542 L HA -0.091 4.249 4.340 0.000 0.000 0.208 542 L C 2.125 179.028 176.870 0.055 0.000 1.073 542 L CA 0.854 55.729 54.840 0.059 0.000 0.745 542 L CB -0.304 41.877 42.059 0.203 0.000 0.894 542 L HN 0.116 nan 8.230 nan 0.000 0.432 543 I N -0.160 120.440 120.570 0.050 0.000 2.127 543 I HA -0.375 3.795 4.170 0.000 0.000 0.241 543 I C 2.663 178.786 176.117 0.011 0.000 1.075 543 I CA 1.531 62.859 61.300 0.047 0.000 1.334 543 I CB -0.344 37.649 38.000 -0.012 0.000 1.040 543 I HN 0.242 nan 8.210 nan 0.000 0.405 544 K N 1.388 121.780 120.400 -0.014 0.000 2.074 544 K HA -0.176 4.144 4.320 0.000 0.000 0.209 544 K C 1.686 178.272 176.600 -0.023 0.000 1.048 544 K CA 1.585 57.860 56.287 -0.020 0.000 0.926 544 K CB -0.047 32.438 32.500 -0.025 0.000 0.713 544 K HN 0.362 nan 8.250 nan 0.000 0.444 545 I N 1.877 122.428 120.570 -0.033 0.000 3.875 545 I HA 0.000 4.170 4.170 0.000 0.000 0.329 545 I C 1.401 177.488 176.117 -0.050 0.000 1.295 545 I CA 0.213 61.483 61.300 -0.050 0.000 1.129 545 I CB 0.043 37.995 38.000 -0.080 0.000 1.008 545 I HN 0.280 nan 8.210 nan 0.000 0.413 546 L N -1.697 119.510 121.223 -0.028 0.000 3.128 546 L HA 0.664 5.004 4.340 0.000 0.000 0.277 546 L C 0.330 177.197 176.870 -0.005 0.000 1.171 546 L CA -0.039 54.787 54.840 -0.025 0.000 1.008 546 L CB 0.382 42.425 42.059 -0.027 0.000 1.442 546 L HN 0.008 nan 8.230 nan 0.000 0.584 547 A N 1.013 123.837 122.820 0.007 0.000 2.454 547 A HA 0.555 4.875 4.320 0.000 0.000 0.302 547 A C -0.123 177.466 177.584 0.010 0.000 1.079 547 A CA 0.075 52.123 52.037 0.019 0.000 0.731 547 A CB 1.369 20.396 19.000 0.045 0.000 1.299 547 A HN 0.432 nan 8.150 nan 0.000 0.413 548 Q N 0.000 119.807 119.800 0.011 0.000 2.315 548 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 548 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 548 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 548 Q HN 0.000 nan 8.270 nan 0.000 0.481