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 1w1g_1_A DATA FIRST_RESID 407 DATA SEQUENCE PLGSNIEQYI HDLDSNSFEL DLQFSEDEKR LLLEKQAGGN PWHQFVENNL DATA SEQUENCE ILKMGPVDKR KGLFARRRQL LLTEGPHLYY VDPVNKVLKG EIPWSQELRP DATA SEQUENCE EAKNFKTFFV HTPNRTYYLM DPSGNAHKWC RKIQEVWRQR YQSH 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 407 P HA 0.000 nan 4.420 nan 0.000 0.216 407 P C 0.000 177.295 177.300 -0.008 0.000 1.155 407 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 407 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 408 L N 1.090 122.307 121.223 -0.009 0.000 2.640 408 L HA 0.435 4.779 4.340 0.005 0.000 0.280 408 L C 1.602 178.467 176.870 -0.008 0.000 1.229 408 L CA 1.211 56.045 54.840 -0.010 0.000 0.919 408 L CB -1.498 40.556 42.059 -0.009 0.000 1.168 408 L HN 1.268 nan 8.230 nan 0.000 0.496 409 G N 1.607 110.400 108.800 -0.012 0.000 2.162 409 G HA2 -0.190 3.773 3.960 0.005 0.000 0.260 409 G HA3 -0.190 3.773 3.960 0.005 0.000 0.260 409 G C 1.223 176.117 174.900 -0.009 0.000 0.976 409 G CA 1.301 46.394 45.100 -0.011 0.000 0.655 409 G HN 2.386 nan 8.290 nan 0.000 0.533 410 S N -0.074 115.623 115.700 -0.006 0.000 2.395 410 S HA 0.016 4.489 4.470 0.005 0.000 0.225 410 S C 1.081 175.676 174.600 -0.008 0.000 1.027 410 S CA 1.193 59.397 58.200 0.008 0.000 0.965 410 S CB -0.352 62.857 63.200 0.014 0.000 0.812 410 S HN 1.515 nan 8.310 nan 0.000 0.482 411 N N 0.373 119.053 118.700 -0.033 0.000 2.678 411 N HA -0.189 4.554 4.740 0.005 0.000 0.268 411 N C 0.341 175.796 175.510 -0.092 0.000 1.010 411 N CA 0.375 53.384 53.050 -0.068 0.000 0.784 411 N CB -0.729 37.707 38.487 -0.085 0.000 0.905 411 N HN 0.476 nan 8.380 nan 0.000 0.552 412 I N 1.587 122.130 120.570 -0.044 0.000 2.567 412 I HA -0.174 3.999 4.170 0.005 0.000 0.257 412 I C 1.774 177.855 176.117 -0.060 0.000 1.184 412 I CA 1.471 62.777 61.300 0.010 0.000 1.451 412 I CB 0.006 38.009 38.000 0.004 0.000 1.089 412 I HN 0.347 nan 8.210 nan 0.000 0.441 413 E N 0.249 120.375 120.200 -0.123 0.000 2.401 413 E HA -0.265 4.088 4.350 0.005 0.000 0.199 413 E C 2.034 178.486 176.600 -0.248 0.000 1.023 413 E CA 0.933 57.232 56.400 -0.167 0.000 0.859 413 E CB -0.371 29.242 29.700 -0.144 0.000 0.780 413 E HN 0.717 nan 8.360 nan 0.000 0.523 414 Q N -0.436 119.167 119.800 -0.328 0.000 2.181 414 Q HA -0.227 4.116 4.340 0.005 0.000 0.205 414 Q C 0.970 176.681 176.000 -0.483 0.000 0.980 414 Q CA 1.465 57.007 55.803 -0.435 0.000 0.862 414 Q CB -0.477 27.922 28.738 -0.565 0.000 0.905 414 Q HN 0.432 nan 8.270 nan 0.000 0.429 415 Y N 0.792 121.031 120.300 -0.102 0.000 2.546 415 Y HA 0.309 4.863 4.550 0.006 0.000 0.287 415 Y C 0.665 176.447 175.900 -0.196 0.000 1.158 415 Y CA -0.196 57.889 58.100 -0.025 0.000 1.307 415 Y CB 0.357 38.866 38.460 0.082 0.000 1.036 415 Y HN 0.036 nan 8.280 nan 0.000 0.532 416 I N 0.994 121.365 120.570 -0.331 0.000 2.377 416 I HA 0.205 4.378 4.170 0.005 0.000 0.293 416 I C -0.522 175.233 176.117 -0.605 0.000 0.987 416 I CA -0.562 60.543 61.300 -0.325 0.000 1.185 416 I CB 0.984 38.804 38.000 -0.299 0.000 1.341 416 I HN 0.069 nan 8.210 nan 0.000 0.455 417 H N 4.809 123.934 119.070 0.092 0.000 2.866 417 H HA 0.279 4.838 4.556 0.005 0.000 0.287 417 H C -1.094 174.311 175.328 0.127 0.000 1.106 417 H CA -0.733 55.364 56.048 0.082 0.000 1.396 417 H CB 1.044 30.850 29.762 0.073 0.000 1.469 417 H HN 0.496 nan 8.280 nan 0.000 0.500 418 D N 3.194 123.681 120.400 0.145 0.000 2.351 418 D HA 0.050 4.693 4.640 0.005 0.000 0.251 418 D C 1.326 177.707 176.300 0.136 0.000 1.137 418 D CA -0.136 53.961 54.000 0.162 0.000 0.879 418 D CB 2.222 43.078 40.800 0.093 0.000 1.181 418 D HN 0.498 nan 8.370 nan 0.000 0.448 419 L N 1.118 122.420 121.223 0.132 0.000 2.425 419 L HA 0.138 4.481 4.340 0.005 0.000 0.215 419 L C 0.767 177.684 176.870 0.079 0.000 1.065 419 L CA 0.452 55.339 54.840 0.079 0.000 0.842 419 L CB 0.362 42.446 42.059 0.040 0.000 1.033 419 L HN 0.333 nan 8.230 nan 0.000 0.474 420 D N -2.533 117.930 120.400 0.105 0.000 2.738 420 D HA 0.072 4.715 4.640 0.005 0.000 0.308 420 D C 0.578 176.959 176.300 0.134 0.000 1.311 420 D CA 0.391 54.453 54.000 0.103 0.000 0.799 420 D CB 1.056 41.914 40.800 0.097 0.000 1.332 420 D HN -0.140 nan 8.370 nan 0.000 0.441 421 S N -0.090 115.686 115.700 0.127 0.000 2.419 421 S HA -0.158 4.315 4.470 0.005 0.000 0.233 421 S C 0.974 175.697 174.600 0.206 0.000 1.016 421 S CA 1.461 59.747 58.200 0.143 0.000 0.974 421 S CB -0.636 62.636 63.200 0.120 0.000 0.786 421 S HN 0.585 nan 8.310 nan 0.000 0.492 422 N N -0.135 118.693 118.700 0.213 0.000 2.282 422 N HA 0.238 4.981 4.740 0.005 0.000 0.240 422 N C -0.941 174.687 175.510 0.198 0.000 1.182 422 N CA -0.475 52.738 53.050 0.271 0.000 0.874 422 N CB 0.771 39.428 38.487 0.284 0.000 1.126 422 N HN 0.106 nan 8.380 nan 0.000 0.516 423 S N 0.895 116.708 115.700 0.188 0.000 2.619 423 S HA 0.574 5.047 4.470 0.005 0.000 0.280 423 S C -1.251 173.446 174.600 0.161 0.000 1.150 423 S CA -0.784 57.466 58.200 0.083 0.000 0.978 423 S CB 0.964 64.206 63.200 0.070 0.000 1.041 423 S HN 0.426 nan 8.310 nan 0.000 0.485 424 F N 0.191 120.153 119.950 0.019 0.000 2.741 424 F HA 0.859 5.389 4.527 0.005 0.000 0.313 424 F C -1.194 174.589 175.800 -0.029 0.000 1.153 424 F CA -1.048 56.959 58.000 0.012 0.000 0.931 424 F CB 1.041 40.067 39.000 0.043 0.000 1.335 424 F HN 0.564 nan 8.300 nan 0.000 0.460 425 E N 1.324 121.715 120.200 0.317 0.000 2.408 425 E HA 0.681 5.034 4.350 0.005 0.000 0.275 425 E C -2.246 174.607 176.600 0.421 0.000 0.935 425 E CA -1.125 55.411 56.400 0.226 0.000 0.775 425 E CB 2.695 32.392 29.700 -0.005 0.000 1.277 425 E HN 0.549 nan 8.360 nan 0.000 0.455 426 L N 1.838 123.283 121.223 0.370 0.000 2.325 426 L HA 0.352 4.695 4.340 0.005 0.000 0.278 426 L C -0.402 176.688 176.870 0.367 0.000 1.023 426 L CA -0.543 54.531 54.840 0.390 0.000 0.811 426 L CB 1.401 43.699 42.059 0.399 0.000 1.249 426 L HN 0.554 nan 8.230 nan 0.000 0.431 427 D N 2.726 123.393 120.400 0.444 0.000 2.382 427 D HA 0.163 4.806 4.640 0.005 0.000 0.245 427 D C 0.871 177.337 176.300 0.276 0.000 1.120 427 D CA 0.008 54.217 54.000 0.349 0.000 0.890 427 D CB 1.512 42.574 40.800 0.436 0.000 1.201 427 D HN 0.392 nan 8.370 nan 0.000 0.433 428 L N 1.258 122.507 121.223 0.044 0.000 2.607 428 L HA -0.033 4.310 4.340 0.005 0.000 0.228 428 L C 2.085 178.610 176.870 -0.574 0.000 1.123 428 L CA -0.028 54.654 54.840 -0.265 0.000 0.890 428 L CB -0.115 41.845 42.059 -0.165 0.000 1.103 428 L HN 0.334 nan 8.230 nan 0.000 0.468 429 Q N 1.635 121.248 119.800 -0.311 0.000 2.482 429 Q HA -0.061 4.282 4.340 0.005 0.000 0.209 429 Q C 0.665 176.443 176.000 -0.369 0.000 0.961 429 Q CA -0.027 55.608 55.803 -0.280 0.000 0.945 429 Q CB -0.615 28.086 28.738 -0.062 0.000 1.012 429 Q HN 0.408 nan 8.270 nan 0.000 0.515 430 F N 2.004 121.751 119.950 -0.338 0.000 2.535 430 F HA 0.368 4.898 4.527 0.005 0.000 0.332 430 F C 0.748 176.403 175.800 -0.243 0.000 1.208 430 F CA -0.834 56.867 58.000 -0.498 0.000 1.330 430 F CB -0.146 38.302 39.000 -0.920 0.000 1.167 430 F HN 0.003 nan 8.300 nan 0.000 0.597 431 S N -0.207 115.550 115.700 0.096 0.000 2.655 431 S HA 0.158 4.631 4.470 0.005 0.000 0.265 431 S C 0.984 175.667 174.600 0.137 0.000 1.240 431 S CA -0.034 58.207 58.200 0.068 0.000 0.986 431 S CB 1.132 64.361 63.200 0.049 0.000 0.985 431 S HN 0.915 nan 8.310 nan 0.000 0.562 432 E N 0.372 120.614 120.200 0.070 0.000 2.110 432 E HA -0.220 4.133 4.350 0.005 0.000 0.193 432 E C 0.875 177.506 176.600 0.051 0.000 0.988 432 E CA 1.612 58.053 56.400 0.068 0.000 0.804 432 E CB -0.239 29.479 29.700 0.031 0.000 0.745 432 E HN 0.719 nan 8.360 nan 0.000 0.458 433 D N 0.577 120.998 120.400 0.035 0.000 2.117 433 D HA -0.146 4.497 4.640 0.005 0.000 0.198 433 D C 1.750 178.050 176.300 0.001 0.000 0.982 433 D CA 0.972 54.982 54.000 0.017 0.000 0.828 433 D CB -0.167 40.643 40.800 0.017 0.000 0.967 433 D HN 0.365 nan 8.370 nan 0.000 0.464 434 E N 0.837 121.043 120.200 0.009 0.000 2.077 434 E HA -0.184 4.169 4.350 0.005 0.000 0.193 434 E C 2.032 178.519 176.600 -0.189 0.000 0.989 434 E CA 0.740 57.108 56.400 -0.053 0.000 0.800 434 E CB 0.010 29.684 29.700 -0.043 0.000 0.746 434 E HN 0.179 nan 8.360 nan 0.000 0.452 435 K N 1.236 121.558 120.400 -0.130 0.000 2.044 435 K HA -0.239 4.085 4.320 0.005 0.000 0.210 435 K C 2.291 178.817 176.600 -0.123 0.000 1.049 435 K CA 1.421 57.595 56.287 -0.187 0.000 0.927 435 K CB -0.062 32.501 32.500 0.106 0.000 0.713 435 K HN -0.058 nan 8.250 nan 0.000 0.443 436 R N 0.686 121.153 120.500 -0.055 0.000 2.091 436 R HA -0.138 4.205 4.340 0.005 0.000 0.238 436 R C 2.344 178.604 176.300 -0.066 0.000 1.136 436 R CA 1.439 57.514 56.100 -0.042 0.000 0.959 436 R CB -0.259 30.027 30.300 -0.022 0.000 0.856 436 R HN 0.293 nan 8.270 nan 0.000 0.437 437 L N 0.609 121.783 121.223 -0.081 0.000 2.056 437 L HA -0.161 4.182 4.340 0.005 0.000 0.207 437 L C 2.408 179.210 176.870 -0.115 0.000 1.078 437 L CA 1.010 55.800 54.840 -0.083 0.000 0.749 437 L CB -0.213 41.807 42.059 -0.065 0.000 0.901 437 L HN 0.312 nan 8.230 nan 0.000 0.433 438 L N -0.865 120.254 121.223 -0.173 0.000 2.042 438 L HA -0.283 4.060 4.340 0.005 0.000 0.210 438 L C 2.481 179.270 176.870 -0.136 0.000 1.076 438 L CA 0.960 55.677 54.840 -0.205 0.000 0.749 438 L CB -0.446 41.382 42.059 -0.385 0.000 0.893 438 L HN 0.270 nan 8.230 nan 0.000 0.432 439 L N -0.341 120.820 121.223 -0.104 0.000 2.056 439 L HA -0.173 4.170 4.340 0.005 0.000 0.207 439 L C 2.435 179.248 176.870 -0.095 0.000 1.078 439 L CA 1.676 56.487 54.840 -0.048 0.000 0.749 439 L CB -0.486 41.572 42.059 -0.003 0.000 0.901 439 L HN 0.203 nan 8.230 nan 0.000 0.433 440 E N -0.514 119.628 120.200 -0.096 0.000 2.058 440 E HA -0.308 4.046 4.350 0.005 0.000 0.194 440 E C 2.154 178.675 176.600 -0.132 0.000 0.997 440 E CA 1.504 57.837 56.400 -0.112 0.000 0.801 440 E CB -0.139 29.511 29.700 -0.083 0.000 0.746 440 E HN 0.432 nan 8.360 nan 0.000 0.450 441 K N 1.031 121.360 120.400 -0.118 0.000 2.032 441 K HA -0.278 4.045 4.320 0.005 0.000 0.209 441 K C 2.311 178.835 176.600 -0.126 0.000 1.048 441 K CA 1.780 57.997 56.287 -0.118 0.000 0.927 441 K CB -0.079 32.348 32.500 -0.122 0.000 0.712 441 K HN 0.058 nan 8.250 nan 0.000 0.441 442 Q N -0.062 119.668 119.800 -0.118 0.000 2.030 442 Q HA -0.205 4.139 4.340 0.005 0.000 0.204 442 Q C 1.943 177.802 176.000 -0.235 0.000 0.986 442 Q CA 1.855 57.610 55.803 -0.080 0.000 0.843 442 Q CB -0.265 28.495 28.738 0.036 0.000 0.904 442 Q HN 0.435 nan 8.270 nan 0.000 0.420 443 A N 0.331 122.845 122.820 -0.510 0.000 1.917 443 A HA -0.178 4.145 4.320 0.005 0.000 0.219 443 A C 2.232 179.610 177.584 -0.342 0.000 1.182 443 A CA 1.906 53.466 52.037 -0.796 0.000 0.633 443 A CB -1.311 17.302 19.000 -0.645 0.000 0.819 443 A HN 0.633 nan 8.150 nan 0.000 0.448 444 G N -1.788 106.884 108.800 -0.213 0.000 2.430 444 G HA2 0.219 4.182 3.960 0.005 0.000 0.216 444 G HA3 0.219 4.182 3.960 0.005 0.000 0.216 444 G C 1.221 176.061 174.900 -0.100 0.000 1.146 444 G CA 1.249 46.270 45.100 -0.132 0.000 0.793 444 G HN 0.844 nan 8.290 nan 0.000 0.537 445 G N -0.940 107.806 108.800 -0.091 0.000 2.815 445 G HA2 0.081 4.044 3.960 0.005 0.000 0.215 445 G HA3 0.081 4.044 3.960 0.005 0.000 0.215 445 G C 0.292 175.183 174.900 -0.014 0.000 1.054 445 G CA -0.249 44.818 45.100 -0.054 0.000 0.832 445 G HN 0.263 nan 8.290 nan 0.000 0.557 446 N N 1.210 119.919 118.700 0.016 0.000 2.426 446 N HA 0.278 5.022 4.740 0.005 0.000 0.257 446 N C -1.722 173.814 175.510 0.042 0.000 1.002 446 N CA -1.722 51.398 53.050 0.117 0.000 0.942 446 N CB 2.391 41.025 38.487 0.245 0.000 1.112 446 N HN -0.192 nan 8.380 nan 0.000 0.499 447 P HA -0.064 nan 4.420 nan 0.000 0.220 447 P C 0.193 177.226 177.300 -0.445 0.000 1.144 447 P CA 1.282 64.133 63.100 -0.416 0.000 0.800 447 P CB 0.014 31.244 31.700 -0.784 0.000 0.772 448 W N -3.200 118.254 121.300 0.257 0.000 3.220 448 W HA 0.204 4.866 4.660 0.004 0.000 0.328 448 W C 2.137 178.784 176.519 0.213 0.000 1.205 448 W CA -0.367 57.208 57.345 0.385 0.000 1.773 448 W CB -1.064 28.595 29.460 0.332 0.000 1.086 448 W HN 0.116 nan 8.180 nan 0.000 0.622 449 H N 2.005 121.147 119.070 0.120 0.000 2.352 449 H HA -0.265 4.295 4.556 0.005 0.000 0.299 449 H C 2.234 177.488 175.328 -0.124 0.000 1.097 449 H CA 2.671 58.733 56.048 0.022 0.000 1.311 449 H CB -0.022 29.732 29.762 -0.013 0.000 1.377 449 H HN 0.341 nan 8.280 nan 0.000 0.504 450 Q N -0.783 118.799 119.800 -0.363 0.000 2.291 450 Q HA -0.141 4.202 4.340 0.005 0.000 0.206 450 Q C 0.995 176.610 176.000 -0.642 0.000 0.976 450 Q CA 1.544 57.005 55.803 -0.570 0.000 0.875 450 Q CB -0.323 28.005 28.738 -0.682 0.000 0.927 450 Q HN 0.509 nan 8.270 nan 0.000 0.450 451 F N 0.894 120.753 119.950 -0.151 0.000 2.776 451 F HA 0.121 4.651 4.527 0.005 0.000 0.300 451 F C 1.585 177.052 175.800 -0.556 0.000 1.116 451 F CA 0.026 57.892 58.000 -0.224 0.000 1.375 451 F CB 0.569 39.525 39.000 -0.073 0.000 1.109 451 F HN 0.066 nan 8.300 nan 0.000 0.585 452 V N -2.995 116.640 119.914 -0.464 0.000 3.271 452 V HA 0.302 4.426 4.120 0.005 0.000 0.327 452 V C 0.331 176.136 176.094 -0.482 0.000 1.389 452 V CA -0.478 61.362 62.300 -0.767 0.000 1.156 452 V CB -0.745 30.854 31.823 -0.373 0.000 1.103 452 V HN 0.410 nan 8.190 nan 0.000 0.453 453 E N 1.221 121.200 120.200 -0.369 0.000 2.476 453 E HA -0.342 4.011 4.350 0.005 0.000 0.251 453 E C 0.630 177.140 176.600 -0.150 0.000 1.130 453 E CA 0.695 56.974 56.400 -0.202 0.000 0.736 453 E CB -1.790 27.837 29.700 -0.121 0.000 1.298 453 E HN 0.874 nan 8.360 nan 0.000 0.400 454 N N -0.295 118.264 118.700 -0.236 0.000 2.741 454 N HA -0.209 4.535 4.740 0.005 0.000 0.251 454 N C -0.979 174.540 175.510 0.014 0.000 1.112 454 N CA 1.585 54.568 53.050 -0.111 0.000 0.750 454 N CB -1.063 37.413 38.487 -0.018 0.000 1.119 454 N HN 0.517 nan 8.380 nan 0.000 0.561 455 N N -0.008 118.696 118.700 0.007 0.000 2.514 455 N HA 0.292 5.035 4.740 0.005 0.000 0.277 455 N C -0.326 175.271 175.510 0.145 0.000 1.126 455 N CA -0.704 52.406 53.050 0.100 0.000 0.978 455 N CB 0.740 39.321 38.487 0.157 0.000 1.106 455 N HN 0.152 nan 8.380 nan 0.000 0.461 456 L N 3.447 124.766 121.223 0.160 0.000 2.499 456 L HA 0.172 4.515 4.340 0.005 0.000 0.273 456 L C -0.583 176.422 176.870 0.226 0.000 1.195 456 L CA 0.347 55.297 54.840 0.182 0.000 0.882 456 L CB 0.100 42.252 42.059 0.155 0.000 1.133 456 L HN 0.484 nan 8.230 nan 0.000 0.483 457 I N 6.827 127.561 120.570 0.273 0.000 2.379 457 I HA 0.023 4.196 4.170 0.005 0.000 0.290 457 I C 0.906 177.223 176.117 0.334 0.000 1.063 457 I CA -0.018 61.464 61.300 0.304 0.000 1.351 457 I CB 0.667 38.885 38.000 0.364 0.000 1.410 457 I HN 0.734 nan 8.210 nan 0.000 0.505 458 L N 5.432 126.802 121.223 0.246 0.000 2.298 458 L HA 0.228 4.571 4.340 0.005 0.000 0.209 458 L C 0.795 177.736 176.870 0.118 0.000 1.084 458 L CA 0.541 55.521 54.840 0.234 0.000 0.816 458 L CB -0.079 42.093 42.059 0.188 0.000 0.967 458 L HN 0.532 nan 8.230 nan 0.000 0.460 459 K N 1.015 121.394 120.400 -0.036 0.000 2.542 459 K HA 0.549 4.872 4.320 0.005 0.000 0.259 459 K C -1.364 175.028 176.600 -0.346 0.000 0.932 459 K CA -0.555 55.531 56.287 -0.335 0.000 0.820 459 K CB 2.134 34.373 32.500 -0.435 0.000 1.345 459 K HN 0.013 nan 8.250 nan 0.000 0.432 460 M N 0.732 119.977 119.600 -0.593 0.000 2.618 460 M HA 0.850 5.334 4.480 0.005 0.000 0.281 460 M C -0.942 175.302 176.300 -0.095 0.000 1.267 460 M CA -0.611 54.573 55.300 -0.194 0.000 0.845 460 M CB 2.389 34.830 32.600 -0.264 0.000 1.732 460 M HN 0.657 nan 8.290 nan 0.000 0.461 461 G N 0.785 109.701 108.800 0.193 0.000 2.377 461 G HA2 0.526 4.489 3.960 0.005 0.000 0.297 461 G HA3 0.526 4.489 3.960 0.005 0.000 0.297 461 G C -3.662 171.350 174.900 0.187 0.000 1.547 461 G CA -0.832 44.393 45.100 0.208 0.000 0.833 461 G HN 0.539 nan 8.290 nan 0.000 0.583 462 P HA 0.501 nan 4.420 nan 0.000 0.275 462 P C -0.061 177.289 177.300 0.083 0.000 1.227 462 P CA -0.258 62.869 63.100 0.046 0.000 0.781 462 P CB 1.648 33.379 31.700 0.052 0.000 0.906 463 V N -1.068 118.844 119.914 -0.003 0.000 3.114 463 V HA 0.578 4.701 4.120 0.005 0.000 0.308 463 V C -1.061 175.000 176.094 -0.055 0.000 1.168 463 V CA -0.984 61.300 62.300 -0.027 0.000 1.015 463 V CB 2.488 34.223 31.823 -0.147 0.000 1.050 463 V HN 0.251 nan 8.190 nan 0.000 0.433 464 D N 2.317 122.690 120.400 -0.046 0.000 2.274 464 D HA 0.356 4.999 4.640 0.005 0.000 0.239 464 D C -0.545 175.696 176.300 -0.098 0.000 1.104 464 D CA -0.034 53.937 54.000 -0.049 0.000 0.840 464 D CB 2.134 42.931 40.800 -0.006 0.000 1.100 464 D HN 0.755 nan 8.370 nan 0.000 0.477 465 K N 3.019 123.345 120.400 -0.122 0.000 2.263 465 K HA 0.199 4.522 4.320 0.005 0.000 0.272 465 K C -0.159 176.384 176.600 -0.096 0.000 1.033 465 K CA -0.726 55.465 56.287 -0.161 0.000 0.884 465 K CB 0.779 33.124 32.500 -0.258 0.000 1.107 465 K HN 0.123 nan 8.250 nan 0.000 0.460 466 R N 3.186 123.648 120.500 -0.063 0.000 2.389 466 R HA 0.194 4.537 4.340 0.005 0.000 0.295 466 R C -0.568 175.693 176.300 -0.064 0.000 1.075 466 R CA -0.354 55.717 56.100 -0.047 0.000 1.005 466 R CB 0.988 31.260 30.300 -0.047 0.000 0.987 466 R HN 0.410 nan 8.270 nan 0.000 0.452 467 K N 0.869 121.222 120.400 -0.079 0.000 2.587 467 K HA 0.363 4.686 4.320 0.005 0.000 0.256 467 K C -0.395 176.141 176.600 -0.105 0.000 0.974 467 K CA 0.516 56.746 56.287 -0.095 0.000 0.855 467 K CB 1.331 33.779 32.500 -0.085 0.000 1.292 467 K HN 0.742 nan 8.250 nan 0.000 0.444 468 G N 2.606 111.320 108.800 -0.144 0.000 2.542 468 G HA2 -0.283 3.680 3.960 0.005 0.000 0.235 468 G HA3 -0.283 3.680 3.960 0.005 0.000 0.235 468 G C 0.528 175.258 174.900 -0.283 0.000 1.286 468 G CA -0.148 44.847 45.100 -0.175 0.000 0.904 468 G HN 0.516 nan 8.290 nan 0.000 0.577 469 L N -0.249 120.707 121.223 -0.445 0.000 2.217 469 L HA 0.191 4.534 4.340 0.005 0.000 0.211 469 L C 1.793 178.067 176.870 -0.994 0.000 1.107 469 L CA 1.215 55.545 54.840 -0.851 0.000 0.783 469 L CB -0.374 40.857 42.059 -1.380 0.000 0.919 469 L HN 0.394 nan 8.230 nan 0.000 0.442 470 F N -1.583 118.335 119.950 -0.054 0.000 3.168 470 F HA 0.728 5.258 4.527 0.005 0.000 0.237 470 F C 0.355 176.124 175.800 -0.052 0.000 1.560 470 F CA -0.593 57.379 58.000 -0.047 0.000 0.948 470 F CB -0.228 38.752 39.000 -0.033 0.000 1.885 470 F HN -0.306 nan 8.300 nan 0.000 0.360 471 A N -0.649 122.285 122.820 0.191 0.000 2.564 471 A HA 0.839 5.162 4.320 0.005 0.000 0.291 471 A C -1.661 175.951 177.584 0.047 0.000 1.102 471 A CA -0.819 51.257 52.037 0.065 0.000 0.660 471 A CB 1.768 20.792 19.000 0.040 0.000 1.283 471 A HN 0.413 nan 8.150 nan 0.000 0.430 472 R N 0.200 120.703 120.500 0.005 0.000 2.621 472 R HA 0.483 4.826 4.340 0.005 0.000 0.284 472 R C -0.853 175.437 176.300 -0.016 0.000 0.998 472 R CA -0.855 55.247 56.100 0.003 0.000 0.895 472 R CB 1.790 32.092 30.300 0.004 0.000 1.195 472 R HN 0.800 nan 8.270 nan 0.000 0.450 473 R N 2.490 122.989 120.500 -0.001 0.000 2.347 473 R HA 0.240 4.583 4.340 0.005 0.000 0.304 473 R C -0.561 175.731 176.300 -0.014 0.000 1.072 473 R CA 0.322 56.418 56.100 -0.006 0.000 0.980 473 R CB 0.496 30.805 30.300 0.015 0.000 0.986 473 R HN 0.391 nan 8.270 nan 0.000 0.448 474 R N 3.143 123.617 120.500 -0.044 0.000 2.795 474 R HA 0.237 4.580 4.340 0.005 0.000 0.275 474 R C -1.021 175.207 176.300 -0.120 0.000 0.981 474 R CA -1.247 54.821 56.100 -0.054 0.000 0.917 474 R CB 1.575 31.862 30.300 -0.023 0.000 1.202 474 R HN 0.591 nan 8.270 nan 0.000 0.469 475 Q N 1.672 121.328 119.800 -0.240 0.000 2.314 475 Q HA 0.298 4.641 4.340 0.005 0.000 0.257 475 Q C -1.197 174.663 176.000 -0.233 0.000 0.975 475 Q CA -0.375 55.175 55.803 -0.422 0.000 0.933 475 Q CB 0.683 28.737 28.738 -1.140 0.000 1.195 475 Q HN 0.411 nan 8.270 nan 0.000 0.426 476 L N 5.328 126.488 121.223 -0.107 0.000 2.307 476 L HA 0.576 4.919 4.340 0.005 0.000 0.282 476 L C -1.637 175.329 176.870 0.160 0.000 1.051 476 L CA -0.274 54.561 54.840 -0.008 0.000 0.804 476 L CB 1.104 43.029 42.059 -0.223 0.000 1.197 476 L HN 0.750 nan 8.230 nan 0.000 0.431 477 L N 5.958 127.319 121.223 0.231 0.000 2.404 477 L HA 0.467 4.810 4.340 0.005 0.000 0.272 477 L C -1.060 176.046 176.870 0.394 0.000 0.980 477 L CA -0.418 54.599 54.840 0.295 0.000 0.836 477 L CB 1.712 43.924 42.059 0.255 0.000 1.238 477 L HN 0.463 nan 8.230 nan 0.000 0.408 478 L N 3.773 125.237 121.223 0.402 0.000 2.275 478 L HA 0.824 5.168 4.340 0.005 0.000 0.288 478 L C 0.237 177.284 176.870 0.295 0.000 1.046 478 L CA 0.502 55.577 54.840 0.392 0.000 0.805 478 L CB 1.332 43.653 42.059 0.436 0.000 1.193 478 L HN 0.765 nan 8.230 nan 0.000 0.426 479 T N 0.911 115.631 114.554 0.277 0.000 2.865 479 T HA 0.536 4.889 4.350 0.005 0.000 0.294 479 T C -0.407 174.377 174.700 0.140 0.000 1.119 479 T CA -0.781 61.470 62.100 0.252 0.000 1.007 479 T CB 1.056 70.144 68.868 0.367 0.000 1.225 479 T HN 0.773 nan 8.240 nan 0.000 0.515 480 E N 0.028 120.309 120.200 0.135 0.000 2.438 480 E HA 0.423 4.776 4.350 0.005 0.000 0.261 480 E C 0.924 177.561 176.600 0.062 0.000 1.103 480 E CA -0.058 56.373 56.400 0.052 0.000 0.959 480 E CB -0.134 29.614 29.700 0.080 0.000 0.958 480 E HN 1.253 nan 8.360 nan 0.000 0.447 481 G N 1.945 110.694 108.800 -0.085 0.000 3.145 481 G HA2 -0.134 3.829 3.960 0.005 0.000 0.195 481 G HA3 -0.134 3.829 3.960 0.005 0.000 0.195 481 G C -2.231 172.424 174.900 -0.408 0.000 2.278 481 G CA -0.072 44.931 45.100 -0.161 0.000 1.441 481 G HN 0.713 nan 8.290 nan 0.000 0.452 482 P HA 0.567 nan 4.420 nan 0.000 0.278 482 P C -1.168 175.600 177.300 -0.887 0.000 1.258 482 P CA -0.067 62.569 63.100 -0.773 0.000 0.811 482 P CB 1.233 32.109 31.700 -1.373 0.000 1.063 483 H N -0.344 118.533 119.070 -0.322 0.000 2.865 483 H HA 0.492 5.051 4.556 0.005 0.000 0.372 483 H C -0.749 174.647 175.328 0.115 0.000 1.173 483 H CA -0.674 55.267 56.048 -0.178 0.000 1.147 483 H CB 2.156 31.592 29.762 -0.543 0.000 1.805 483 H HN 0.238 nan 8.280 nan 0.000 0.553 484 L N 3.008 124.378 121.223 0.245 0.000 2.442 484 L HA 0.259 4.602 4.340 0.005 0.000 0.261 484 L C -1.123 175.758 176.870 0.019 0.000 1.000 484 L CA -0.498 54.472 54.840 0.217 0.000 0.882 484 L CB 0.528 42.709 42.059 0.204 0.000 1.207 484 L HN 0.442 nan 8.230 nan 0.000 0.443 485 Y N 2.093 122.484 120.300 0.151 0.000 2.301 485 Y HA 0.436 4.988 4.550 0.004 0.000 0.325 485 Y C -0.123 175.788 175.900 0.019 0.000 1.203 485 Y CA -0.482 57.624 58.100 0.010 0.000 1.255 485 Y CB 0.918 39.390 38.460 0.020 0.000 1.232 485 Y HN 0.370 nan 8.280 nan 0.000 0.501 486 Y N -0.997 119.369 120.300 0.109 0.000 2.425 486 Y HA 0.829 5.383 4.550 0.007 0.000 0.344 486 Y C -1.507 174.364 175.900 -0.049 0.000 0.969 486 Y CA -1.629 56.462 58.100 -0.015 0.000 1.052 486 Y CB 0.782 39.204 38.460 -0.063 0.000 1.215 486 Y HN 0.296 nan 8.280 nan 0.000 0.451 487 V N 2.397 122.300 119.914 -0.017 0.000 2.735 487 V HA 0.235 4.358 4.120 0.005 0.000 0.310 487 V C -0.886 175.153 176.094 -0.091 0.000 1.061 487 V CA -0.858 61.337 62.300 -0.174 0.000 0.913 487 V CB 1.989 33.568 31.823 -0.406 0.000 1.005 487 V HN 0.877 nan 8.190 nan 0.000 0.428 488 D N 6.187 126.555 120.400 -0.053 0.000 2.346 488 D HA 0.179 4.822 4.640 0.005 0.000 0.260 488 D C -1.445 174.904 176.300 0.083 0.000 1.252 488 D CA -1.784 52.228 54.000 0.020 0.000 0.895 488 D CB 1.825 42.647 40.800 0.037 0.000 1.097 488 D HN 0.257 nan 8.370 nan 0.000 0.489 489 P HA -0.051 nan 4.420 nan 0.000 0.236 489 P C 1.227 178.682 177.300 0.259 0.000 1.177 489 P CA 0.127 63.447 63.100 0.367 0.000 0.773 489 P CB 0.693 32.579 31.700 0.309 0.000 0.878 490 V N 0.635 120.639 119.914 0.150 0.000 2.426 490 V HA 0.001 4.124 4.120 0.005 0.000 0.242 490 V C 2.094 178.244 176.094 0.093 0.000 1.036 490 V CA 1.485 63.850 62.300 0.109 0.000 1.044 490 V CB -0.968 30.903 31.823 0.079 0.000 0.688 490 V HN 0.104 nan 8.190 nan 0.000 0.462 491 N N 0.036 118.788 118.700 0.087 0.000 2.422 491 N HA -0.006 4.737 4.740 0.005 0.000 0.181 491 N C -0.064 175.507 175.510 0.102 0.000 1.080 491 N CA 0.162 53.260 53.050 0.080 0.000 0.893 491 N CB 0.114 38.641 38.487 0.066 0.000 0.973 491 N HN 0.303 nan 8.380 nan 0.000 0.456 492 K N 0.317 120.788 120.400 0.119 0.000 3.393 492 K HA -0.116 4.207 4.320 0.005 0.000 0.272 492 K C -0.542 176.183 176.600 0.208 0.000 1.004 492 K CA 0.290 56.685 56.287 0.181 0.000 0.764 492 K CB -2.425 30.215 32.500 0.233 0.000 1.373 492 K HN 0.241 nan 8.250 nan 0.000 0.458 493 V N -2.150 117.778 119.914 0.022 0.000 2.760 493 V HA 0.601 4.724 4.120 0.005 0.000 0.309 493 V C 0.037 176.065 176.094 -0.110 0.000 1.077 493 V CA -1.500 60.841 62.300 0.068 0.000 0.910 493 V CB 2.241 34.120 31.823 0.093 0.000 1.008 493 V HN 0.234 nan 8.190 nan 0.000 0.424 494 L N 5.064 126.277 121.223 -0.017 0.000 2.513 494 L HA 0.424 4.768 4.340 0.005 0.000 0.272 494 L C 1.108 177.957 176.870 -0.035 0.000 1.187 494 L CA 0.846 55.656 54.840 -0.050 0.000 0.895 494 L CB 0.465 42.579 42.059 0.091 0.000 1.147 494 L HN 0.834 nan 8.230 nan 0.000 0.483 495 K N 3.734 124.084 120.400 -0.083 0.000 2.335 495 K HA 0.484 4.807 4.320 0.005 0.000 0.195 495 K C 0.585 177.079 176.600 -0.176 0.000 1.058 495 K CA 0.673 56.946 56.287 -0.023 0.000 0.988 495 K CB 0.654 33.253 32.500 0.164 0.000 0.880 495 K HN 0.823 nan 8.250 nan 0.000 0.513 496 G N 0.381 108.787 108.800 -0.657 0.000 2.340 496 G HA2 0.310 4.274 3.960 0.005 0.000 0.299 496 G HA3 0.310 4.274 3.960 0.005 0.000 0.299 496 G C -1.828 172.509 174.900 -0.938 0.000 1.291 496 G CA -0.719 43.946 45.100 -0.725 0.000 0.841 496 G HN -0.043 nan 8.290 nan 0.000 0.500 497 E N -0.816 119.107 120.200 -0.462 0.000 2.343 497 E HA 0.496 4.849 4.350 0.005 0.000 0.270 497 E C -0.748 175.823 176.600 -0.049 0.000 0.895 497 E CA -0.860 55.400 56.400 -0.234 0.000 0.767 497 E CB 2.925 32.538 29.700 -0.146 0.000 1.248 497 E HN 0.379 nan 8.360 nan 0.000 0.440 498 I N 3.801 124.284 120.570 -0.145 0.000 2.337 498 I HA 0.181 4.354 4.170 0.005 0.000 0.291 498 I C -2.019 173.962 176.117 -0.226 0.000 1.046 498 I CA -1.917 59.105 61.300 -0.464 0.000 1.324 498 I CB 0.438 38.014 38.000 -0.706 0.000 1.409 498 I HN 0.127 nan 8.210 nan 0.000 0.494 499 P HA 0.021 nan 4.420 nan 0.000 0.276 499 P C -1.171 176.107 177.300 -0.037 0.000 1.235 499 P CA -0.214 62.888 63.100 0.002 0.000 0.772 499 P CB 0.416 32.150 31.700 0.057 0.000 0.871 500 W N 2.660 123.950 121.300 -0.017 0.000 2.272 500 W HA 0.393 5.055 4.660 0.004 0.000 0.318 500 W C 0.867 177.444 176.519 0.095 0.000 1.255 500 W CA 0.821 58.198 57.345 0.052 0.000 1.200 500 W CB 1.078 30.545 29.460 0.012 0.000 1.170 500 W HN 0.446 nan 8.180 nan 0.000 0.549 501 S N 0.741 116.656 115.700 0.359 0.000 2.643 501 S HA 0.157 4.630 4.470 0.005 0.000 0.270 501 S C 0.308 174.933 174.600 0.042 0.000 1.166 501 S CA -0.849 57.496 58.200 0.242 0.000 0.815 501 S CB 1.593 64.851 63.200 0.098 0.000 1.139 501 S HN 0.581 nan 8.310 nan 0.000 0.472 502 Q N 0.076 119.654 119.800 -0.369 0.000 2.181 502 Q HA -0.076 4.267 4.340 0.005 0.000 0.205 502 Q C 2.092 178.086 176.000 -0.009 0.000 0.980 502 Q CA 2.302 57.687 55.803 -0.696 0.000 0.862 502 Q CB -0.559 27.893 28.738 -0.476 0.000 0.905 502 Q HN 0.935 nan 8.270 nan 0.000 0.429 503 E N 0.405 120.606 120.200 0.002 0.000 2.482 503 E HA 0.043 4.396 4.350 0.005 0.000 0.196 503 E C 0.694 177.296 176.600 0.004 0.000 1.047 503 E CA 0.260 56.668 56.400 0.013 0.000 0.869 503 E CB -0.502 29.195 29.700 -0.006 0.000 0.836 503 E HN 0.496 nan 8.360 nan 0.000 0.520 504 L N 0.799 122.048 121.223 0.044 0.000 2.490 504 L HA 0.315 4.658 4.340 0.005 0.000 0.274 504 L C 0.237 177.037 176.870 -0.117 0.000 1.201 504 L CA 0.015 54.818 54.840 -0.061 0.000 0.869 504 L CB 0.679 42.604 42.059 -0.224 0.000 1.123 504 L HN 0.278 nan 8.230 nan 0.000 0.484 505 R N 6.723 127.159 120.500 -0.107 0.000 2.522 505 R HA 0.510 4.853 4.340 0.005 0.000 0.283 505 R C -2.881 173.440 176.300 0.036 0.000 1.074 505 R CA -1.564 54.459 56.100 -0.129 0.000 0.925 505 R CB 2.112 32.316 30.300 -0.161 0.000 1.205 505 R HN 0.404 nan 8.270 nan 0.000 0.436 506 P HA 0.210 nan 4.420 nan 0.000 0.281 506 P C -1.465 175.906 177.300 0.119 0.000 1.249 506 P CA -0.252 62.915 63.100 0.110 0.000 0.810 506 P CB 1.519 33.288 31.700 0.115 0.000 1.008 507 E N 0.924 121.212 120.200 0.147 0.000 2.287 507 E HA 0.517 4.870 4.350 0.005 0.000 0.274 507 E C -1.528 175.034 176.600 -0.063 0.000 0.896 507 E CA -0.893 55.541 56.400 0.057 0.000 0.788 507 E CB 1.696 31.517 29.700 0.202 0.000 1.244 507 E HN 0.472 nan 8.360 nan 0.000 0.408 508 A N 3.220 125.980 122.820 -0.101 0.000 2.289 508 A HA 0.541 4.864 4.320 0.005 0.000 0.298 508 A C 0.744 178.224 177.584 -0.173 0.000 1.208 508 A CA 0.310 52.295 52.037 -0.086 0.000 0.845 508 A CB 1.101 20.037 19.000 -0.108 0.000 1.125 508 A HN 0.777 nan 8.150 nan 0.000 0.517 509 K N 2.150 122.402 120.400 -0.246 0.000 2.166 509 K HA 0.133 4.456 4.320 0.005 0.000 0.201 509 K C 0.544 177.063 176.600 -0.136 0.000 1.052 509 K CA 1.881 58.027 56.287 -0.235 0.000 0.969 509 K CB -0.543 31.762 32.500 -0.324 0.000 0.761 509 K HN 1.083 nan 8.250 nan 0.000 0.459 510 N N -3.321 115.319 118.700 -0.099 0.000 3.622 510 N HA 0.303 5.046 4.740 0.005 0.000 0.352 510 N C 0.063 175.452 175.510 -0.202 0.000 1.559 510 N CA -0.362 52.532 53.050 -0.259 0.000 0.801 510 N CB -0.275 38.052 38.487 -0.267 0.000 2.399 510 N HN -0.132 nan 8.380 nan 0.000 0.545 511 F N -0.054 119.855 119.950 -0.068 0.000 2.710 511 F HA 0.417 4.947 4.527 0.005 0.000 0.298 511 F C 1.662 177.462 175.800 0.001 0.000 1.137 511 F CA 0.380 58.280 58.000 -0.167 0.000 1.444 511 F CB -0.157 38.721 39.000 -0.203 0.000 1.111 511 F HN 0.355 nan 8.300 nan 0.000 0.580 512 K N -1.015 119.489 120.400 0.175 0.000 2.344 512 K HA 0.161 4.484 4.320 0.005 0.000 0.200 512 K C 0.468 177.209 176.600 0.235 0.000 1.132 512 K CA 0.476 56.878 56.287 0.191 0.000 0.935 512 K CB 0.054 32.639 32.500 0.140 0.000 1.089 512 K HN -0.076 nan 8.250 nan 0.000 0.496 513 T N 2.955 117.608 114.554 0.165 0.000 2.806 513 T HA 0.436 4.789 4.350 0.005 0.000 0.290 513 T C -0.543 174.254 174.700 0.162 0.000 0.966 513 T CA -0.426 61.756 62.100 0.137 0.000 1.060 513 T CB 0.229 69.130 68.868 0.054 0.000 0.927 513 T HN 0.123 nan 8.240 nan 0.000 0.485 514 F N 1.155 121.058 119.950 -0.079 0.000 2.631 514 F HA 0.827 5.357 4.527 0.005 0.000 0.308 514 F C -2.025 173.769 175.800 -0.010 0.000 1.097 514 F CA -1.770 56.116 58.000 -0.189 0.000 0.952 514 F CB 1.132 40.091 39.000 -0.069 0.000 1.307 514 F HN 0.245 nan 8.300 nan 0.000 0.450 515 F N 1.539 121.441 119.950 -0.080 0.000 2.507 515 F HA 0.758 5.288 4.527 0.005 0.000 0.327 515 F C -0.424 175.183 175.800 -0.322 0.000 1.068 515 F CA -2.097 55.675 58.000 -0.379 0.000 0.965 515 F CB 1.875 40.579 39.000 -0.493 0.000 1.192 515 F HN 0.387 nan 8.300 nan 0.000 0.476 516 V N 2.616 122.386 119.914 -0.241 0.000 2.409 516 V HA 0.262 4.386 4.120 0.005 0.000 0.290 516 V C -0.386 175.562 176.094 -0.243 0.000 1.017 516 V CA -0.800 61.397 62.300 -0.172 0.000 0.841 516 V CB 1.018 32.743 31.823 -0.165 0.000 1.003 516 V HN 0.627 nan 8.190 nan 0.000 0.426 517 H N 3.363 122.390 119.070 -0.072 0.000 2.690 517 H HA 0.477 5.036 4.556 0.005 0.000 0.314 517 H C 0.409 175.690 175.328 -0.079 0.000 1.069 517 H CA 0.107 56.104 56.048 -0.086 0.000 1.436 517 H CB 1.718 31.438 29.762 -0.070 0.000 1.462 517 H HN 0.728 nan 8.280 nan 0.000 0.511 518 T N -0.161 114.424 114.554 0.051 0.000 2.916 518 T HA 0.235 4.588 4.350 0.005 0.000 0.292 518 T C -1.997 172.719 174.700 0.026 0.000 1.064 518 T CA -2.171 59.948 62.100 0.032 0.000 1.011 518 T CB 2.175 71.075 68.868 0.053 0.000 1.152 518 T HN 0.104 nan 8.240 nan 0.000 0.510 519 P HA -0.036 nan 4.420 nan 0.000 0.216 519 P C 0.841 178.140 177.300 -0.002 0.000 1.153 519 P CA 1.110 64.214 63.100 0.006 0.000 0.858 519 P CB 0.045 31.750 31.700 0.008 0.000 0.789 520 N N -1.560 117.139 118.700 -0.002 0.000 2.203 520 N HA 0.111 4.854 4.740 0.005 0.000 0.207 520 N C 0.282 175.759 175.510 -0.056 0.000 1.130 520 N CA 0.124 53.162 53.050 -0.020 0.000 0.861 520 N CB 0.841 39.322 38.487 -0.009 0.000 1.005 520 N HN 0.156 nan 8.380 nan 0.000 0.507 521 R N -0.522 119.934 120.500 -0.074 0.000 2.644 521 R HA 0.234 4.577 4.340 0.005 0.000 0.257 521 R C -1.681 174.479 176.300 -0.233 0.000 1.082 521 R CA -0.288 55.696 56.100 -0.195 0.000 0.927 521 R CB 0.750 30.862 30.300 -0.313 0.000 1.258 521 R HN -0.179 nan 8.270 nan 0.000 0.459 522 T N 3.559 117.887 114.554 -0.377 0.000 2.794 522 T HA 0.410 4.763 4.350 0.005 0.000 0.280 522 T C -1.184 172.967 174.700 -0.915 0.000 0.987 522 T CA -0.167 61.580 62.100 -0.588 0.000 0.993 522 T CB 0.401 68.848 68.868 -0.702 0.000 0.939 522 T HN 0.274 nan 8.240 nan 0.000 0.449 523 Y N 1.818 121.668 120.300 -0.750 0.000 2.320 523 Y HA 0.428 4.981 4.550 0.005 0.000 0.334 523 Y C -0.385 175.028 175.900 -0.811 0.000 1.055 523 Y CA -0.898 56.817 58.100 -0.642 0.000 1.143 523 Y CB 0.761 38.957 38.460 -0.439 0.000 1.193 523 Y HN 0.563 nan 8.280 nan 0.000 0.477 524 Y N 3.900 124.057 120.300 -0.238 0.000 2.402 524 Y HA 0.436 4.989 4.550 0.005 0.000 0.332 524 Y C -0.885 174.864 175.900 -0.253 0.000 0.960 524 Y CA -0.913 57.055 58.100 -0.220 0.000 1.228 524 Y CB 0.649 38.945 38.460 -0.274 0.000 1.120 524 Y HN 0.294 nan 8.280 nan 0.000 0.491 525 L N 4.407 125.447 121.223 -0.306 0.000 2.333 525 L HA 0.614 4.957 4.340 0.005 0.000 0.269 525 L C -0.374 176.309 176.870 -0.313 0.000 1.010 525 L CA -1.324 53.212 54.840 -0.507 0.000 0.818 525 L CB 1.752 43.114 42.059 -1.161 0.000 1.306 525 L HN 0.639 nan 8.230 nan 0.000 0.430 526 M N 1.978 121.496 119.600 -0.137 0.000 2.327 526 M HA 0.314 4.797 4.480 0.005 0.000 0.298 526 M C -1.189 175.174 176.300 0.104 0.000 1.065 526 M CA -0.603 54.717 55.300 0.034 0.000 0.916 526 M CB 2.553 35.176 32.600 0.039 0.000 1.630 526 M HN 0.388 nan 8.290 nan 0.000 0.442 527 D N 4.943 125.472 120.400 0.214 0.000 2.464 527 D HA 0.353 4.996 4.640 0.005 0.000 0.243 527 D C -1.964 174.442 176.300 0.178 0.000 1.104 527 D CA -2.021 52.123 54.000 0.241 0.000 0.883 527 D CB 1.531 42.557 40.800 0.376 0.000 1.050 527 D HN 0.171 nan 8.370 nan 0.000 0.524 528 P HA -0.100 nan 4.420 nan 0.000 0.228 528 P C 1.088 178.448 177.300 0.101 0.000 1.151 528 P CA 0.626 63.788 63.100 0.104 0.000 0.770 528 P CB 0.044 31.792 31.700 0.081 0.000 0.786 529 S N -1.392 114.377 115.700 0.116 0.000 2.561 529 S HA 0.186 4.660 4.470 0.005 0.000 0.225 529 S C 1.637 176.282 174.600 0.075 0.000 0.977 529 S CA 0.571 58.826 58.200 0.091 0.000 0.926 529 S CB -1.381 61.877 63.200 0.098 0.000 0.769 529 S HN 0.275 nan 8.310 nan 0.000 0.533 530 G N 1.662 110.526 108.800 0.106 0.000 2.160 530 G HA2 -0.219 3.745 3.960 0.005 0.000 0.244 530 G HA3 -0.219 3.745 3.960 0.005 0.000 0.244 530 G C 0.209 175.152 174.900 0.072 0.000 1.022 530 G CA 0.194 45.355 45.100 0.102 0.000 0.741 530 G HN 0.549 nan 8.290 nan 0.000 0.508 531 N N -0.017 118.749 118.700 0.110 0.000 2.328 531 N HA 0.378 5.121 4.740 0.005 0.000 0.247 531 N C 1.989 177.583 175.510 0.139 0.000 1.165 531 N CA 0.597 53.694 53.050 0.077 0.000 0.873 531 N CB 0.549 39.058 38.487 0.036 0.000 1.125 531 N HN 0.529 nan 8.380 nan 0.000 0.513 532 A N 0.315 123.251 122.820 0.192 0.000 1.948 532 A HA -0.218 4.105 4.320 0.005 0.000 0.220 532 A C 1.645 179.280 177.584 0.085 0.000 1.177 532 A CA 1.484 53.592 52.037 0.118 0.000 0.636 532 A CB -0.527 18.635 19.000 0.269 0.000 0.815 532 A HN 0.265 nan 8.150 nan 0.000 0.449 533 H N -0.045 119.044 119.070 0.031 0.000 2.423 533 H HA -0.008 4.551 4.556 0.005 0.000 0.297 533 H C 1.969 177.275 175.328 -0.036 0.000 1.075 533 H CA 1.522 57.580 56.048 0.016 0.000 1.342 533 H CB -0.151 29.673 29.762 0.103 0.000 1.395 533 H HN 0.571 nan 8.280 nan 0.000 0.530 534 K N -0.612 119.828 120.400 0.067 0.000 2.057 534 K HA -0.167 4.156 4.320 0.005 0.000 0.206 534 K C 2.079 178.599 176.600 -0.134 0.000 1.050 534 K CA 1.216 57.466 56.287 -0.063 0.000 0.935 534 K CB -0.254 32.164 32.500 -0.136 0.000 0.715 534 K HN 0.289 nan 8.250 nan 0.000 0.439 535 W N 0.975 122.141 121.300 -0.223 0.000 2.335 535 W HA -0.266 4.396 4.660 0.005 0.000 0.311 535 W C 2.510 178.866 176.519 -0.271 0.000 1.213 535 W CA 0.599 57.740 57.345 -0.340 0.000 1.274 535 W CB -0.538 28.426 29.460 -0.826 0.000 1.148 535 W HN 0.108 nan 8.180 nan 0.000 0.498 536 C N -0.613 118.645 119.300 -0.070 0.000 2.432 536 C HA -0.146 4.317 4.460 0.005 0.000 0.277 536 C C 2.570 177.580 174.990 0.033 0.000 1.249 536 C CA 0.810 59.815 59.018 -0.022 0.000 1.725 536 C CB -1.338 26.356 27.740 -0.077 0.000 2.028 536 C HN 0.317 nan 8.230 nan 0.000 0.477 537 R N 0.895 121.403 120.500 0.013 0.000 2.083 537 R HA -0.167 4.176 4.340 0.005 0.000 0.237 537 R C 2.236 178.576 176.300 0.067 0.000 1.137 537 R CA 1.608 57.725 56.100 0.028 0.000 0.951 537 R CB -0.288 30.019 30.300 0.012 0.000 0.851 537 R HN 0.317 nan 8.270 nan 0.000 0.434 538 K N 1.011 121.446 120.400 0.058 0.000 2.062 538 K HA -0.011 4.312 4.320 0.005 0.000 0.205 538 K C 1.787 178.504 176.600 0.195 0.000 1.051 538 K CA 1.216 57.553 56.287 0.083 0.000 0.941 538 K CB -0.183 32.317 32.500 -0.001 0.000 0.719 538 K HN 0.094 nan 8.250 nan 0.000 0.440 539 I N 0.394 121.124 120.570 0.266 0.000 2.226 539 I HA -0.279 3.894 4.170 0.005 0.000 0.245 539 I C 2.326 178.694 176.117 0.419 0.000 1.100 539 I CA 1.202 62.747 61.300 0.408 0.000 1.374 539 I CB -0.207 38.009 38.000 0.360 0.000 1.057 539 I HN 0.252 nan 8.210 nan 0.000 0.413 540 Q N 1.122 121.083 119.800 0.268 0.000 2.124 540 Q HA -0.253 4.090 4.340 0.005 0.000 0.202 540 Q C 1.998 178.190 176.000 0.320 0.000 0.977 540 Q CA 1.780 57.738 55.803 0.258 0.000 0.850 540 Q CB -0.204 28.600 28.738 0.109 0.000 0.901 540 Q HN 0.463 nan 8.270 nan 0.000 0.429 541 E N -1.071 119.263 120.200 0.224 0.000 2.058 541 E HA -0.180 4.173 4.350 0.005 0.000 0.194 541 E C 1.798 178.507 176.600 0.182 0.000 0.997 541 E CA 1.644 58.148 56.400 0.173 0.000 0.801 541 E CB 0.016 29.780 29.700 0.108 0.000 0.746 541 E HN 0.282 nan 8.360 nan 0.000 0.450 542 V N 0.191 120.229 119.914 0.207 0.000 2.295 542 V HA -0.242 3.881 4.120 0.005 0.000 0.246 542 V C 1.943 178.117 176.094 0.133 0.000 1.049 542 V CA 2.059 64.421 62.300 0.103 0.000 1.024 542 V CB -0.763 31.114 31.823 0.090 0.000 0.648 542 V HN 0.530 nan 8.190 nan 0.000 0.447 543 W N 1.086 122.558 121.300 0.287 0.000 2.321 543 W HA -0.220 4.443 4.660 0.006 0.000 0.306 543 W C 2.743 179.423 176.519 0.269 0.000 1.217 543 W CA 2.021 59.638 57.345 0.453 0.000 1.257 543 W CB -0.135 29.624 29.460 0.498 0.000 1.145 543 W HN 0.040 nan 8.180 nan 0.000 0.509 544 R N -0.415 120.381 120.500 0.494 0.000 2.075 544 R HA -0.162 4.181 4.340 0.005 0.000 0.232 544 R C 2.271 178.564 176.300 -0.012 0.000 1.126 544 R CA 1.749 58.024 56.100 0.291 0.000 0.963 544 R CB -0.680 29.797 30.300 0.295 0.000 0.858 544 R HN 0.397 nan 8.270 nan 0.000 0.435 545 Q N -0.174 119.597 119.800 -0.049 0.000 2.172 545 Q HA -0.136 4.207 4.340 0.005 0.000 0.200 545 Q C 2.069 177.909 176.000 -0.268 0.000 0.964 545 Q CA 0.945 56.666 55.803 -0.136 0.000 0.855 545 Q CB -0.035 28.628 28.738 -0.125 0.000 0.918 545 Q HN 0.063 nan 8.270 nan 0.000 0.444 546 R N 0.133 120.377 120.500 -0.428 0.000 2.073 546 R HA -0.113 4.230 4.340 0.005 0.000 0.229 546 R C 0.973 176.788 176.300 -0.809 0.000 1.120 546 R CA 1.638 57.303 56.100 -0.724 0.000 0.967 546 R CB -0.181 29.469 30.300 -1.083 0.000 0.862 546 R HN 0.229 nan 8.270 nan 0.000 0.436 547 Y N -0.582 119.407 120.300 -0.518 0.000 2.462 547 Y HA 0.410 4.963 4.550 0.005 0.000 0.253 547 Y C 0.656 176.331 175.900 -0.375 0.000 1.095 547 Y CA -0.332 57.431 58.100 -0.561 0.000 1.283 547 Y CB 0.526 38.353 38.460 -1.055 0.000 1.138 547 Y HN 0.056 nan 8.280 nan 0.000 0.522 548 Q N -0.771 118.919 119.800 -0.183 0.000 3.106 548 Q HA 0.600 4.943 4.340 0.005 0.000 0.247 548 Q C -0.425 175.542 176.000 -0.056 0.000 1.033 548 Q CA -0.814 54.956 55.803 -0.054 0.000 0.888 548 Q CB 1.793 30.557 28.738 0.045 0.000 1.586 548 Q HN 0.068 nan 8.270 nan 0.000 0.482 549 S N -1.623 114.067 115.700 -0.018 0.000 3.423 549 S HA 0.088 4.561 4.470 0.005 0.000 0.847 549 S C -0.533 174.050 174.600 -0.028 0.000 1.172 549 S CA 0.493 58.678 58.200 -0.024 0.000 0.998 549 S CB -1.483 61.691 63.200 -0.043 0.000 0.656 549 S HN 1.120 nan 8.310 nan 0.000 0.293 550 H N 0.000 119.057 119.070 -0.022 0.000 2.539 550 H HA 0.000 4.559 4.556 0.005 0.000 0.296 550 H CA 0.000 nan 56.048 nan 0.000 1.023 550 H CB 0.000 nan 29.762 nan 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496