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 3c1c_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FXTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLAAIHAKRV TIMPKDIQLA RRIRGERA 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 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P C 0.000 177.330 177.300 0.049 0.000 1.155 438 P CA 0.000 63.112 63.100 0.019 0.000 0.800 438 P CB 0.000 31.701 31.700 0.002 0.000 0.726 439 H N 2.260 121.269 119.070 -0.101 0.000 2.689 439 H HA 0.630 5.186 4.556 0.001 0.000 0.346 439 H C -1.305 173.897 175.328 -0.209 0.000 1.037 439 H CA -0.540 55.420 56.048 -0.147 0.000 1.234 439 H CB 2.293 31.953 29.762 -0.171 0.000 1.572 439 H HN 0.495 nan 8.280 nan 0.000 0.524 440 R N 4.077 124.228 120.500 -0.582 0.000 2.720 440 R HA 0.359 4.699 4.340 0.000 0.000 0.272 440 R C -1.172 174.754 176.300 -0.623 0.000 0.991 440 R CA -0.769 55.027 56.100 -0.506 0.000 1.010 440 R CB 1.521 31.698 30.300 -0.205 0.000 1.141 440 R HN 0.616 nan 8.270 nan 0.000 0.494 441 Y N 1.731 121.864 120.300 -0.279 0.000 2.330 441 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 441 Y C 0.483 176.320 175.900 -0.105 0.000 1.036 441 Y CA -0.890 57.102 58.100 -0.180 0.000 1.125 441 Y CB 1.552 39.956 38.460 -0.093 0.000 1.194 441 Y HN 0.389 nan 8.280 nan 0.000 0.469 442 R N 3.800 124.366 120.500 0.111 0.000 2.734 442 R HA 0.076 4.417 4.340 0.000 0.000 0.266 442 R C -2.500 173.819 176.300 0.031 0.000 1.044 442 R CA -1.392 54.734 56.100 0.043 0.000 1.128 442 R CB -0.222 30.096 30.300 0.030 0.000 1.010 442 R HN 0.357 nan 8.270 nan 0.000 0.461 443 P HA -0.047 nan 4.420 nan 0.000 0.260 443 P C 0.455 177.752 177.300 -0.004 0.000 1.185 443 P CA 1.277 64.380 63.100 0.005 0.000 0.763 443 P CB 0.609 32.309 31.700 -0.000 0.000 0.776 444 G N 2.480 111.273 108.800 -0.011 0.000 2.258 444 G HA2 -0.300 3.661 3.960 0.000 0.000 0.233 444 G HA3 -0.300 3.661 3.960 0.000 0.000 0.233 444 G C 1.312 176.188 174.900 -0.039 0.000 1.006 444 G CA 0.503 45.590 45.100 -0.023 0.000 0.620 444 G HN 0.449 nan 8.290 nan 0.000 0.511 445 T N 0.732 115.256 114.554 -0.049 0.000 2.777 445 T HA 0.016 4.366 4.350 0.000 0.000 0.266 445 T C 2.486 177.093 174.700 -0.156 0.000 1.040 445 T CA 1.898 63.937 62.100 -0.103 0.000 1.141 445 T CB -0.122 68.671 68.868 -0.126 0.000 0.868 445 T HN 0.300 nan 8.240 nan 0.000 0.444 446 V N 1.486 121.317 119.914 -0.137 0.000 2.379 446 V HA -0.051 4.069 4.120 0.000 0.000 0.245 446 V C 2.837 178.890 176.094 -0.069 0.000 1.044 446 V CA 1.386 63.606 62.300 -0.133 0.000 1.036 446 V CB -1.129 30.658 31.823 -0.060 0.000 0.664 446 V HN 0.485 nan 8.190 nan 0.000 0.453 447 A N 0.177 122.973 122.820 -0.041 0.000 1.865 447 A HA -0.231 4.089 4.320 0.000 0.000 0.217 447 A C 2.175 179.744 177.584 -0.025 0.000 1.191 447 A CA 2.100 54.125 52.037 -0.020 0.000 0.623 447 A CB -0.758 18.229 19.000 -0.023 0.000 0.826 447 A HN 0.399 nan 8.150 nan 0.000 0.444 448 L N 0.763 121.961 121.223 -0.042 0.000 2.081 448 L HA -0.187 4.154 4.340 0.000 0.000 0.212 448 L C 2.512 179.354 176.870 -0.047 0.000 1.080 448 L CA 2.584 57.400 54.840 -0.041 0.000 0.754 448 L CB -0.811 41.219 42.059 -0.048 0.000 0.893 448 L HN 0.680 nan 8.230 nan 0.000 0.433 449 R N -1.490 118.967 120.500 -0.073 0.000 2.299 449 R HA 0.017 4.357 4.340 0.000 0.000 0.197 449 R C 1.594 177.846 176.300 -0.080 0.000 0.971 449 R CA 0.740 56.790 56.100 -0.084 0.000 1.030 449 R CB -0.335 29.892 30.300 -0.122 0.000 0.932 449 R HN 0.394 nan 8.270 nan 0.000 0.477 450 E N 0.980 121.157 120.200 -0.038 0.000 2.190 450 E HA 0.028 4.379 4.350 0.000 0.000 0.191 450 E C 1.789 178.439 176.600 0.084 0.000 0.978 450 E CA 0.562 56.964 56.400 0.003 0.000 0.839 450 E CB 0.046 29.818 29.700 0.120 0.000 0.787 450 E HN 0.323 nan 8.360 nan 0.000 0.473 451 I N 0.907 121.513 120.570 0.060 0.000 2.163 451 I HA -0.305 3.865 4.170 0.000 0.000 0.243 451 I C 2.510 178.650 176.117 0.038 0.000 1.085 451 I CA 1.160 62.500 61.300 0.066 0.000 1.347 451 I CB -0.102 37.911 38.000 0.020 0.000 1.044 451 I HN 0.005 nan 8.210 nan 0.000 0.408 452 R N 0.314 120.807 120.500 -0.012 0.000 2.080 452 R HA -0.191 4.149 4.340 0.000 0.000 0.236 452 R C 2.437 178.698 176.300 -0.065 0.000 1.137 452 R CA 1.615 57.694 56.100 -0.034 0.000 0.943 452 R CB -0.421 29.849 30.300 -0.051 0.000 0.846 452 R HN 0.220 nan 8.270 nan 0.000 0.431 453 R N -0.450 119.965 120.500 -0.142 0.000 2.103 453 R HA -0.219 4.121 4.340 0.000 0.000 0.234 453 R C 1.993 178.145 176.300 -0.248 0.000 1.132 453 R CA 2.225 58.161 56.100 -0.273 0.000 0.925 453 R CB -0.576 29.419 30.300 -0.509 0.000 0.842 453 R HN 0.341 nan 8.270 nan 0.000 0.430 454 Y N 0.517 120.809 120.300 -0.013 0.000 2.403 454 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 454 Y C 2.290 178.187 175.900 -0.005 0.000 1.143 454 Y CA 0.926 59.021 58.100 -0.008 0.000 1.257 454 Y CB 0.087 38.543 38.460 -0.007 0.000 0.984 454 Y HN 0.291 nan 8.280 nan 0.000 0.550 455 Q N 0.367 120.235 119.800 0.114 0.000 2.451 455 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 455 Q C 2.142 178.166 176.000 0.040 0.000 0.947 455 Q CA 0.459 56.305 55.803 0.071 0.000 0.937 455 Q CB 0.118 28.884 28.738 0.047 0.000 1.025 455 Q HN 0.395 nan 8.270 nan 0.000 0.511 456 K N 1.058 121.471 120.400 0.023 0.000 2.168 456 K HA 0.007 4.328 4.320 0.000 0.000 0.201 456 K C 1.032 177.640 176.600 0.014 0.000 1.049 456 K CA 0.851 57.140 56.287 0.003 0.000 0.974 456 K CB 0.064 32.550 32.500 -0.025 0.000 0.792 456 K HN 0.077 nan 8.250 nan 0.000 0.463 457 S N 0.201 115.918 115.700 0.028 0.000 2.681 457 S HA 0.217 4.687 4.470 0.000 0.000 0.270 457 S C 0.907 175.544 174.600 0.061 0.000 1.209 457 S CA 0.033 58.258 58.200 0.042 0.000 0.988 457 S CB 1.192 64.424 63.200 0.053 0.000 1.006 457 S HN 0.394 nan 8.310 nan 0.000 0.558 458 T N -3.250 111.333 114.554 0.049 0.000 2.958 458 T HA 0.198 4.549 4.350 0.000 0.000 0.256 458 T C 0.407 175.126 174.700 0.033 0.000 0.983 458 T CA -0.132 61.991 62.100 0.037 0.000 0.924 458 T CB -0.689 68.191 68.868 0.021 0.000 1.136 458 T HN 0.856 nan 8.240 nan 0.000 0.506 459 E N 2.361 122.587 120.200 0.043 0.000 2.696 459 E HA -0.028 4.322 4.350 0.000 0.000 0.270 459 E C -0.433 176.176 176.600 0.014 0.000 0.958 459 E CA 0.028 56.449 56.400 0.034 0.000 0.964 459 E CB 0.474 30.210 29.700 0.060 0.000 0.948 459 E HN 0.416 nan 8.360 nan 0.000 0.472 460 L N 3.192 124.406 121.223 -0.016 0.000 2.416 460 L HA -0.012 4.328 4.340 0.000 0.000 0.272 460 L C 1.292 178.131 176.870 -0.050 0.000 1.161 460 L CA -0.190 54.616 54.840 -0.057 0.000 0.845 460 L CB 0.400 42.403 42.059 -0.094 0.000 1.119 460 L HN 0.620 nan 8.230 nan 0.000 0.464 461 L N 4.456 125.632 121.223 -0.077 0.000 2.567 461 L HA 0.238 4.578 4.340 0.000 0.000 0.225 461 L C 0.379 177.208 176.870 -0.069 0.000 1.119 461 L CA 0.277 55.066 54.840 -0.085 0.000 0.871 461 L CB -0.091 41.879 42.059 -0.149 0.000 1.036 461 L HN 0.495 nan 8.230 nan 0.000 0.459 462 I N -0.197 120.324 120.570 -0.080 0.000 2.460 462 I HA 0.278 4.449 4.170 0.000 0.000 0.298 462 I C 0.178 176.282 176.117 -0.021 0.000 0.989 462 I CA -0.951 60.323 61.300 -0.043 0.000 1.173 462 I CB 1.596 39.567 38.000 -0.049 0.000 1.338 462 I HN -0.075 nan 8.210 nan 0.000 0.456 463 R N 4.516 125.029 120.500 0.022 0.000 2.458 463 R HA 0.038 4.378 4.340 0.000 0.000 0.303 463 R C 1.103 177.441 176.300 0.063 0.000 1.013 463 R CA -0.155 55.965 56.100 0.034 0.000 1.026 463 R CB 0.180 30.503 30.300 0.038 0.000 0.948 463 R HN 0.412 nan 8.270 nan 0.000 0.417 464 K N 2.306 122.734 120.400 0.046 0.000 1.998 464 K HA -0.280 4.040 4.320 0.000 0.000 0.228 464 K C 1.696 178.362 176.600 0.110 0.000 1.053 464 K CA 1.774 58.104 56.287 0.073 0.000 0.988 464 K CB -0.698 31.828 32.500 0.043 0.000 0.735 464 K HN 0.466 nan 8.250 nan 0.000 0.448 465 L N 1.740 123.002 121.223 0.064 0.000 1.976 465 L HA -0.195 4.145 4.340 0.000 0.000 0.223 465 L C -0.981 175.915 176.870 0.043 0.000 1.081 465 L CA 2.258 57.124 54.840 0.043 0.000 0.784 465 L CB -1.623 40.452 42.059 0.026 0.000 0.896 465 L HN 0.152 nan 8.230 nan 0.000 0.438 466 P HA -0.253 nan 4.420 nan 0.000 0.218 466 P C 1.576 178.905 177.300 0.049 0.000 1.154 466 P CA 1.870 64.996 63.100 0.043 0.000 0.872 466 P CB -0.275 31.462 31.700 0.061 0.000 0.790 467 F N 0.300 120.228 119.950 -0.036 0.000 2.022 467 F HA -0.185 4.342 4.527 0.000 0.000 0.293 467 F C 2.640 178.392 175.800 -0.080 0.000 1.142 467 F CA 1.723 59.694 58.000 -0.049 0.000 1.177 467 F CB -1.229 37.745 39.000 -0.043 0.000 0.982 467 F HN -0.156 nan 8.300 nan 0.000 0.473 468 Q N 0.302 120.102 119.800 0.000 0.000 2.103 468 Q HA -0.381 3.959 4.340 0.000 0.000 0.213 468 Q C 2.483 178.325 176.000 -0.262 0.000 1.008 468 Q CA 2.690 58.400 55.803 -0.155 0.000 0.879 468 Q CB -0.434 28.278 28.738 -0.044 0.000 0.946 468 Q HN 0.459 nan 8.270 nan 0.000 0.413 469 R N -0.358 120.047 120.500 -0.159 0.000 2.096 469 R HA -0.212 4.129 4.340 0.000 0.000 0.240 469 R C 2.335 178.515 176.300 -0.199 0.000 1.139 469 R CA 1.696 57.711 56.100 -0.142 0.000 0.952 469 R CB -0.462 29.791 30.300 -0.078 0.000 0.854 469 R HN 0.397 nan 8.270 nan 0.000 0.436 470 L N 0.371 121.438 121.223 -0.259 0.000 2.131 470 L HA -0.106 4.234 4.340 0.000 0.000 0.210 470 L C 1.939 178.602 176.870 -0.345 0.000 1.092 470 L CA 1.455 56.127 54.840 -0.280 0.000 0.759 470 L CB -0.379 41.498 42.059 -0.303 0.000 0.903 470 L HN 0.071 nan 8.230 nan 0.000 0.435 471 V N 0.212 119.815 119.914 -0.519 0.000 2.216 471 V HA -0.316 3.804 4.120 0.000 0.000 0.243 471 V C 2.651 178.554 176.094 -0.318 0.000 1.044 471 V CA 2.219 64.225 62.300 -0.489 0.000 0.995 471 V CB -0.675 30.739 31.823 -0.681 0.000 0.633 471 V HN 0.445 nan 8.190 nan 0.000 0.446 472 R N 0.106 120.376 120.500 -0.384 0.000 2.133 472 R HA -0.236 4.104 4.340 0.000 0.000 0.245 472 R C 2.250 178.533 176.300 -0.028 0.000 1.137 472 R CA 1.995 58.017 56.100 -0.130 0.000 0.947 472 R CB -0.617 29.625 30.300 -0.096 0.000 0.865 472 R HN 0.556 nan 8.270 nan 0.000 0.437 473 E N 0.798 120.946 120.200 -0.088 0.000 2.058 473 E HA -0.192 4.158 4.350 0.000 0.000 0.194 473 E C 2.144 178.696 176.600 -0.079 0.000 0.997 473 E CA 1.249 57.604 56.400 -0.074 0.000 0.801 473 E CB -0.382 29.265 29.700 -0.088 0.000 0.746 473 E HN 0.443 nan 8.360 nan 0.000 0.450 474 I N 1.069 121.593 120.570 -0.076 0.000 2.286 474 I HA -0.261 3.909 4.170 0.000 0.000 0.248 474 I C 2.423 178.522 176.117 -0.030 0.000 1.115 474 I CA 1.064 62.332 61.300 -0.054 0.000 1.392 474 I CB -0.316 37.687 38.000 0.004 0.000 1.065 474 I HN 0.019 nan 8.210 nan 0.000 0.418 475 A N -0.215 122.661 122.820 0.093 0.000 1.898 475 A HA -0.206 4.114 4.320 0.000 0.000 0.216 475 A C 2.113 179.752 177.584 0.091 0.000 1.181 475 A CA 1.069 53.260 52.037 0.256 0.000 0.620 475 A CB -0.507 18.733 19.000 0.400 0.000 0.819 475 A HN 0.379 nan 8.150 nan 0.000 0.442 476 Q N 0.004 119.812 119.800 0.014 0.000 2.615 476 Q HA -0.153 4.188 4.340 0.000 0.000 0.220 476 Q C -0.010 175.907 176.000 -0.140 0.000 0.981 476 Q CA 1.013 56.798 55.803 -0.029 0.000 0.939 476 Q CB -0.212 28.513 28.738 -0.023 0.000 0.982 476 Q HN 0.625 nan 8.270 nan 0.000 0.550 477 D N -1.290 118.901 120.400 -0.348 0.000 2.398 477 D HA 0.115 4.756 4.640 0.000 0.000 0.210 477 D C -0.288 175.647 176.300 -0.608 0.000 1.094 477 D CA 0.182 53.871 54.000 -0.518 0.000 0.839 477 D CB 0.245 40.634 40.800 -0.685 0.000 0.963 477 D HN 0.012 nan 8.370 nan 0.000 0.506 481 D N 0.056 120.465 120.400 0.014 0.000 2.708 481 D HA -0.157 4.483 4.640 0.000 0.000 0.236 481 D C -0.353 175.952 176.300 0.008 0.000 1.146 481 D CA 0.675 54.683 54.000 0.013 0.000 0.662 481 D CB -1.308 39.495 40.800 0.005 0.000 1.059 481 D HN 0.595 nan 8.370 nan 0.000 0.428 482 L N -0.419 120.813 121.223 0.015 0.000 2.469 482 L HA 0.608 4.948 4.340 0.000 0.000 0.253 482 L C 1.283 178.155 176.870 0.004 0.000 1.143 482 L CA -0.689 54.138 54.840 -0.023 0.000 0.804 482 L CB 0.958 42.977 42.059 -0.066 0.000 1.214 482 L HN 0.014 nan 8.230 nan 0.000 0.476 483 R N 0.058 120.511 120.500 -0.079 0.000 2.771 483 R HA 0.556 4.896 4.340 0.000 0.000 0.274 483 R C -1.818 174.410 176.300 -0.121 0.000 0.987 483 R CA -0.713 55.388 56.100 0.001 0.000 0.908 483 R CB 2.128 32.427 30.300 -0.002 0.000 1.213 483 R HN 0.233 nan 8.270 nan 0.000 0.468 484 F N 1.088 121.046 119.950 0.013 0.000 2.518 484 F HA 0.276 4.804 4.527 0.001 0.000 0.323 484 F C 0.286 176.097 175.800 0.020 0.000 1.129 484 F CA -0.693 57.318 58.000 0.017 0.000 0.920 484 F CB 2.232 41.244 39.000 0.020 0.000 1.160 484 F HN 0.182 nan 8.300 nan 0.000 0.440 485 Q N 1.672 121.573 119.800 0.170 0.000 2.300 485 Q HA 0.057 4.398 4.340 0.000 0.000 0.280 485 Q C 1.314 177.407 176.000 0.154 0.000 1.033 485 Q CA 0.358 56.233 55.803 0.119 0.000 0.903 485 Q CB 1.132 29.917 28.738 0.077 0.000 1.195 485 Q HN 0.913 nan 8.270 nan 0.000 0.386 486 S N 1.088 116.855 115.700 0.111 0.000 2.387 486 S HA -0.243 4.228 4.470 0.000 0.000 0.230 486 S C 1.916 176.572 174.600 0.093 0.000 1.035 486 S CA 1.632 59.890 58.200 0.096 0.000 1.014 486 S CB -0.393 62.846 63.200 0.066 0.000 0.836 486 S HN 0.737 nan 8.310 nan 0.000 0.466 487 S N 2.417 118.165 115.700 0.080 0.000 2.419 487 S HA 0.090 4.560 4.470 0.000 0.000 0.235 487 S C 1.928 176.581 174.600 0.088 0.000 1.019 487 S CA 0.812 59.053 58.200 0.068 0.000 0.982 487 S CB -0.809 62.423 63.200 0.052 0.000 0.789 487 S HN 0.863 nan 8.310 nan 0.000 0.490 488 A N 0.811 123.709 122.820 0.130 0.000 2.072 488 A HA 0.343 4.663 4.320 0.000 0.000 0.216 488 A C 2.220 179.921 177.584 0.194 0.000 1.156 488 A CA 0.806 52.944 52.037 0.169 0.000 0.701 488 A CB -0.504 18.630 19.000 0.223 0.000 0.816 488 A HN 0.433 nan 8.150 nan 0.000 0.458 489 V N -0.219 119.796 119.914 0.168 0.000 2.488 489 V HA -0.194 3.926 4.120 0.000 0.000 0.246 489 V C 2.580 178.760 176.094 0.143 0.000 1.046 489 V CA 1.625 64.002 62.300 0.128 0.000 1.053 489 V CB -0.578 31.284 31.823 0.064 0.000 0.679 489 V HN 0.447 nan 8.190 nan 0.000 0.458 490 M N 0.238 119.892 119.600 0.090 0.000 2.086 490 M HA -0.112 4.368 4.480 0.000 0.000 0.261 490 M C 2.429 178.749 176.300 0.033 0.000 1.067 490 M CA 2.154 57.478 55.300 0.041 0.000 1.116 490 M CB -1.704 30.913 32.600 0.029 0.000 1.348 490 M HN 0.371 nan 8.290 nan 0.000 0.407 491 A N 0.544 123.398 122.820 0.057 0.000 1.852 491 A HA -0.218 4.102 4.320 0.000 0.000 0.217 491 A C 2.209 179.827 177.584 0.057 0.000 1.215 491 A CA 1.845 53.912 52.037 0.049 0.000 0.641 491 A CB -1.223 17.814 19.000 0.061 0.000 0.838 491 A HN 0.384 nan 8.150 nan 0.000 0.450 492 L N -0.354 120.935 121.223 0.110 0.000 2.064 492 L HA -0.281 4.059 4.340 0.000 0.000 0.216 492 L C 2.700 179.661 176.870 0.152 0.000 1.077 492 L CA 2.553 57.490 54.840 0.162 0.000 0.766 492 L CB -0.896 41.300 42.059 0.229 0.000 0.890 492 L HN 0.650 nan 8.230 nan 0.000 0.435 493 Q N -1.362 118.453 119.800 0.026 0.000 2.083 493 Q HA -0.175 4.165 4.340 0.000 0.000 0.198 493 Q C 2.066 177.911 176.000 -0.259 0.000 0.969 493 Q CA 1.105 56.629 55.803 -0.465 0.000 0.838 493 Q CB 0.075 28.365 28.738 -0.747 0.000 0.900 493 Q HN 0.453 nan 8.270 nan 0.000 0.436 494 E N 0.143 120.268 120.200 -0.126 0.000 2.130 494 E HA -0.215 4.135 4.350 0.000 0.000 0.196 494 E C 1.769 178.345 176.600 -0.040 0.000 0.998 494 E CA 1.216 57.571 56.400 -0.074 0.000 0.806 494 E CB -0.139 29.541 29.700 -0.033 0.000 0.738 494 E HN 0.432 nan 8.360 nan 0.000 0.459 495 A N 0.714 123.525 122.820 -0.014 0.000 1.872 495 A HA -0.097 4.224 4.320 0.000 0.000 0.214 495 A C 2.512 180.118 177.584 0.037 0.000 1.187 495 A CA 1.583 53.630 52.037 0.016 0.000 0.614 495 A CB -0.382 18.632 19.000 0.023 0.000 0.826 495 A HN 0.157 nan 8.150 nan 0.000 0.442 496 S N -0.247 115.474 115.700 0.035 0.000 2.345 496 S HA -0.127 4.343 4.470 0.000 0.000 0.220 496 S C 1.886 176.534 174.600 0.079 0.000 1.031 496 S CA 1.222 59.470 58.200 0.080 0.000 0.996 496 S CB -0.357 62.925 63.200 0.136 0.000 0.882 496 S HN 0.623 nan 8.310 nan 0.000 0.445 497 E N 1.584 121.768 120.200 -0.027 0.000 2.048 497 E HA -0.260 4.090 4.350 0.000 0.000 0.202 497 E C 2.413 179.009 176.600 -0.006 0.000 1.021 497 E CA 1.314 57.688 56.400 -0.043 0.000 0.825 497 E CB -0.467 29.175 29.700 -0.098 0.000 0.756 497 E HN 0.481 nan 8.360 nan 0.000 0.454 498 A N 1.365 124.189 122.820 0.008 0.000 1.881 498 A HA -0.287 4.033 4.320 0.000 0.000 0.219 498 A C 2.138 179.743 177.584 0.036 0.000 1.215 498 A CA 2.200 54.250 52.037 0.021 0.000 0.648 498 A CB -1.277 17.742 19.000 0.031 0.000 0.832 498 A HN 0.494 nan 8.150 nan 0.000 0.455 499 Y N 0.457 120.723 120.300 -0.058 0.000 2.081 499 Y HA -0.235 4.315 4.550 0.000 0.000 0.280 499 Y C 2.045 177.872 175.900 -0.122 0.000 1.163 499 Y CA 2.079 60.137 58.100 -0.070 0.000 1.135 499 Y CB -0.505 37.920 38.460 -0.058 0.000 0.970 499 Y HN 0.232 nan 8.280 nan 0.000 0.498 500 L N -0.722 120.390 121.223 -0.186 0.000 2.013 500 L HA -0.288 4.052 4.340 0.000 0.000 0.212 500 L C 2.453 179.022 176.870 -0.501 0.000 1.073 500 L CA 1.640 56.192 54.840 -0.481 0.000 0.753 500 L CB -0.958 40.929 42.059 -0.287 0.000 0.890 500 L HN 0.218 nan 8.230 nan 0.000 0.432 501 V N 0.146 119.941 119.914 -0.198 0.000 2.287 501 V HA -0.337 3.783 4.120 0.000 0.000 0.248 501 V C 2.707 178.768 176.094 -0.056 0.000 1.053 501 V CA 2.009 64.288 62.300 -0.035 0.000 1.027 501 V CB -0.924 30.903 31.823 0.007 0.000 0.646 501 V HN 0.529 nan 8.190 nan 0.000 0.447 502 A N -0.745 122.005 122.820 -0.117 0.000 2.067 502 A HA -0.140 4.181 4.320 0.000 0.000 0.219 502 A C 2.102 179.586 177.584 -0.167 0.000 1.158 502 A CA 1.797 53.772 52.037 -0.103 0.000 0.661 502 A CB -0.428 18.520 19.000 -0.086 0.000 0.801 502 A HN 0.475 nan 8.150 nan 0.000 0.452 503 L N -1.705 119.314 121.223 -0.341 0.000 2.131 503 L HA 0.146 4.486 4.340 0.000 0.000 0.206 503 L C 2.011 178.782 176.870 -0.165 0.000 1.087 503 L CA 1.524 56.134 54.840 -0.383 0.000 0.767 503 L CB -0.577 41.056 42.059 -0.709 0.000 0.917 503 L HN 0.419 nan 8.230 nan 0.000 0.441 504 F N -0.188 119.678 119.950 -0.140 0.000 2.451 504 F HA -0.149 4.378 4.527 0.001 0.000 0.299 504 F C 2.211 177.971 175.800 -0.066 0.000 1.101 504 F CA 0.522 58.469 58.000 -0.088 0.000 1.436 504 F CB 0.057 39.013 39.000 -0.074 0.000 1.074 504 F HN 0.255 nan 8.300 nan 0.000 0.553 505 E N 0.243 120.504 120.200 0.103 0.000 2.033 505 E HA -0.161 4.190 4.350 0.000 0.000 0.189 505 E C 1.578 178.195 176.600 0.027 0.000 0.979 505 E CA 1.084 57.514 56.400 0.050 0.000 0.802 505 E CB -0.071 29.642 29.700 0.020 0.000 0.763 505 E HN 0.327 nan 8.360 nan 0.000 0.449 506 D N 0.207 120.607 120.400 -0.001 0.000 2.264 506 D HA -0.086 4.554 4.640 0.000 0.000 0.208 506 D C 1.709 178.012 176.300 0.006 0.000 0.966 506 D CA 0.951 54.945 54.000 -0.010 0.000 0.864 506 D CB -0.089 40.691 40.800 -0.034 0.000 0.933 506 D HN 0.095 nan 8.370 nan 0.000 0.499 507 T N 0.664 115.237 114.554 0.032 0.000 2.809 507 T HA -0.107 4.243 4.350 0.000 0.000 0.260 507 T C 1.749 176.480 174.700 0.053 0.000 1.039 507 T CA 0.789 62.922 62.100 0.055 0.000 1.141 507 T CB -0.140 68.799 68.868 0.119 0.000 0.869 507 T HN 0.032 nan 8.240 nan 0.000 0.437 508 N N 0.891 119.624 118.700 0.055 0.000 2.223 508 N HA 0.010 4.750 4.740 0.000 0.000 0.185 508 N C 1.632 177.161 175.510 0.031 0.000 1.016 508 N CA 0.886 53.955 53.050 0.031 0.000 0.863 508 N CB -0.387 38.112 38.487 0.019 0.000 0.983 508 N HN 0.316 nan 8.380 nan 0.000 0.429 509 L N -0.331 120.911 121.223 0.031 0.000 2.044 509 L HA -0.008 4.332 4.340 0.000 0.000 0.205 509 L C 2.397 179.299 176.870 0.054 0.000 1.075 509 L CA 1.244 56.106 54.840 0.036 0.000 0.747 509 L CB -0.547 41.524 42.059 0.020 0.000 0.903 509 L HN 0.151 nan 8.230 nan 0.000 0.435 510 A N -0.107 122.735 122.820 0.037 0.000 1.940 510 A HA -0.204 4.117 4.320 0.000 0.000 0.219 510 A C 2.496 180.131 177.584 0.084 0.000 1.176 510 A CA 1.811 53.876 52.037 0.047 0.000 0.631 510 A CB -0.766 18.245 19.000 0.018 0.000 0.814 510 A HN 0.411 nan 8.150 nan 0.000 0.446 511 A N -0.064 122.791 122.820 0.058 0.000 1.898 511 A HA -0.058 4.263 4.320 0.000 0.000 0.216 511 A C 2.103 179.718 177.584 0.051 0.000 1.181 511 A CA 1.494 53.559 52.037 0.048 0.000 0.620 511 A CB -0.567 18.449 19.000 0.027 0.000 0.819 511 A HN 0.501 nan 8.150 nan 0.000 0.442 512 I N -1.414 119.188 120.570 0.054 0.000 2.315 512 I HA -0.235 3.935 4.170 0.000 0.000 0.248 512 I C 2.440 178.594 176.117 0.062 0.000 1.117 512 I CA 1.655 62.982 61.300 0.044 0.000 1.404 512 I CB -0.502 37.521 38.000 0.038 0.000 1.071 512 I HN 0.525 nan 8.210 nan 0.000 0.419 513 H N 1.486 120.557 119.070 0.002 0.000 2.387 513 H HA -0.095 4.461 4.556 0.000 0.000 0.299 513 H C 1.816 177.145 175.328 0.002 0.000 1.099 513 H CA 1.541 57.591 56.048 0.002 0.000 1.315 513 H CB 0.111 29.875 29.762 0.003 0.000 1.380 513 H HN 0.311 nan 8.280 nan 0.000 0.513 514 A N 0.401 123.259 122.820 0.063 0.000 2.412 514 A HA 0.144 4.464 4.320 0.000 0.000 0.253 514 A C 0.330 177.903 177.584 -0.018 0.000 1.334 514 A CA 0.042 52.084 52.037 0.009 0.000 0.929 514 A CB -0.509 18.521 19.000 0.049 0.000 0.983 514 A HN 0.525 nan 8.150 nan 0.000 0.508 515 K N -0.563 119.815 120.400 -0.038 0.000 3.071 515 K HA -0.223 4.097 4.320 0.000 0.000 0.262 515 K C 0.146 176.737 176.600 -0.014 0.000 0.977 515 K CA 1.024 57.291 56.287 -0.032 0.000 0.721 515 K CB -1.195 31.279 32.500 -0.044 0.000 1.293 515 K HN 0.705 nan 8.250 nan 0.000 0.475 516 R N -1.116 119.382 120.500 -0.003 0.000 3.151 516 R HA 0.587 4.927 4.340 0.000 0.000 0.231 516 R C 0.762 177.061 176.300 -0.002 0.000 1.511 516 R CA -0.840 55.259 56.100 -0.002 0.000 1.047 516 R CB 1.327 31.629 30.300 0.004 0.000 1.565 516 R HN -0.016 nan 8.270 nan 0.000 0.513 517 V N -0.223 119.688 119.914 -0.005 0.000 3.509 517 V HA 0.098 4.218 4.120 0.000 0.000 0.286 517 V C -0.780 175.304 176.094 -0.017 0.000 1.618 517 V CA 0.204 62.497 62.300 -0.010 0.000 1.088 517 V CB 1.622 33.437 31.823 -0.012 0.000 0.909 517 V HN 0.739 nan 8.190 nan 0.000 0.429 518 T N 3.849 118.395 114.554 -0.014 0.000 2.772 518 T HA 0.583 4.934 4.350 0.000 0.000 0.288 518 T C -0.065 174.626 174.700 -0.014 0.000 0.994 518 T CA -0.131 61.956 62.100 -0.020 0.000 0.951 518 T CB 1.500 70.358 68.868 -0.016 0.000 0.933 518 T HN 0.369 nan 8.240 nan 0.000 0.447 519 I N 1.565 122.120 120.570 -0.025 0.000 2.588 519 I HA 0.555 4.725 4.170 0.000 0.000 0.283 519 I C -0.312 175.807 176.117 0.004 0.000 1.119 519 I CA -0.248 61.047 61.300 -0.008 0.000 1.419 519 I CB 0.356 38.343 38.000 -0.022 0.000 1.394 519 I HN 0.494 nan 8.210 nan 0.000 0.562 520 M N 5.630 125.243 119.600 0.022 0.000 2.619 520 M HA 0.406 4.887 4.480 0.000 0.000 0.297 520 M C -1.950 174.373 176.300 0.040 0.000 1.229 520 M CA -1.527 53.789 55.300 0.026 0.000 0.860 520 M CB 2.187 34.799 32.600 0.020 0.000 1.741 520 M HN 0.262 nan 8.290 nan 0.000 0.462 521 P HA -0.254 nan 4.420 nan 0.000 0.219 521 P C 0.494 177.816 177.300 0.038 0.000 1.161 521 P CA 1.784 64.910 63.100 0.043 0.000 0.909 521 P CB 0.052 31.773 31.700 0.035 0.000 0.793 522 K N -0.582 119.836 120.400 0.031 0.000 2.127 522 K HA -0.182 4.138 4.320 0.000 0.000 0.208 522 K C 1.671 178.289 176.600 0.029 0.000 1.047 522 K CA 1.760 58.063 56.287 0.027 0.000 0.927 522 K CB -1.281 31.234 32.500 0.025 0.000 0.716 522 K HN 0.308 nan 8.250 nan 0.000 0.450 523 D N 0.191 120.612 120.400 0.035 0.000 2.123 523 D HA -0.030 4.610 4.640 0.000 0.000 0.200 523 D C 1.986 178.307 176.300 0.035 0.000 0.976 523 D CA 0.899 54.921 54.000 0.036 0.000 0.831 523 D CB -0.064 40.762 40.800 0.043 0.000 0.974 523 D HN 0.169 nan 8.370 nan 0.000 0.469 524 I N 1.183 121.780 120.570 0.046 0.000 2.252 524 I HA -0.259 3.911 4.170 0.000 0.000 0.245 524 I C 2.490 178.619 176.117 0.020 0.000 1.102 524 I CA 1.001 62.324 61.300 0.038 0.000 1.385 524 I CB -0.334 37.699 38.000 0.054 0.000 1.064 524 I HN -0.015 nan 8.210 nan 0.000 0.414 525 Q N 0.534 120.349 119.800 0.024 0.000 2.002 525 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 525 Q C 2.348 178.355 176.000 0.013 0.000 0.988 525 Q CA 1.624 57.439 55.803 0.020 0.000 0.843 525 Q CB -0.470 28.280 28.738 0.021 0.000 0.908 525 Q HN 0.363 nan 8.270 nan 0.000 0.420 526 L N 0.907 122.137 121.223 0.012 0.000 2.043 526 L HA -0.224 4.117 4.340 0.000 0.000 0.212 526 L C 2.141 179.007 176.870 -0.008 0.000 1.075 526 L CA 2.263 57.104 54.840 0.002 0.000 0.752 526 L CB -0.767 41.294 42.059 0.003 0.000 0.891 526 L HN 0.171 nan 8.230 nan 0.000 0.432 527 A N -0.440 122.376 122.820 -0.007 0.000 1.841 527 A HA -0.171 4.149 4.320 0.000 0.000 0.214 527 A C 2.402 179.979 177.584 -0.012 0.000 1.195 527 A CA 1.585 53.611 52.037 -0.018 0.000 0.611 527 A CB -0.594 18.392 19.000 -0.023 0.000 0.835 527 A HN 0.487 nan 8.150 nan 0.000 0.443 528 R N -0.923 119.574 120.500 -0.005 0.000 2.139 528 R HA -0.194 4.146 4.340 0.000 0.000 0.243 528 R C 2.406 178.714 176.300 0.013 0.000 1.145 528 R CA 1.694 57.801 56.100 0.011 0.000 0.976 528 R CB -0.290 30.024 30.300 0.024 0.000 0.866 528 R HN 0.497 nan 8.270 nan 0.000 0.449 529 R N 1.480 121.984 120.500 0.007 0.000 2.066 529 R HA -0.046 4.294 4.340 0.000 0.000 0.232 529 R C 1.900 178.200 176.300 0.000 0.000 1.131 529 R CA 1.548 57.651 56.100 0.005 0.000 0.955 529 R CB -0.596 29.707 30.300 0.004 0.000 0.851 529 R HN 0.208 nan 8.270 nan 0.000 0.432 530 I N 0.206 120.772 120.570 -0.007 0.000 2.315 530 I HA -0.161 4.009 4.170 0.000 0.000 0.248 530 I C 2.255 178.367 176.117 -0.007 0.000 1.117 530 I CA 1.129 62.422 61.300 -0.013 0.000 1.404 530 I CB -0.283 37.702 38.000 -0.026 0.000 1.071 530 I HN 0.170 nan 8.210 nan 0.000 0.419 531 R N 0.816 121.315 120.500 -0.002 0.000 2.303 531 R HA -0.099 4.242 4.340 0.000 0.000 0.225 531 R C 1.576 177.883 176.300 0.012 0.000 1.114 531 R CA 0.818 56.922 56.100 0.006 0.000 1.007 531 R CB -0.285 30.024 30.300 0.015 0.000 0.861 531 R HN 0.592 nan 8.270 nan 0.000 0.471 532 G N 0.493 109.299 108.800 0.010 0.000 2.184 532 G HA2 -0.356 3.605 3.960 0.000 0.000 0.264 532 G HA3 -0.356 3.605 3.960 0.000 0.000 0.264 532 G C 0.572 175.481 174.900 0.016 0.000 0.975 532 G CA 0.574 45.680 45.100 0.010 0.000 0.642 532 G HN 0.478 nan 8.290 nan 0.000 0.536 533 E N -0.694 119.521 120.200 0.026 0.000 2.472 533 E HA 0.050 4.401 4.350 0.000 0.000 0.200 533 E C 1.541 178.157 176.600 0.026 0.000 1.046 533 E CA 0.787 57.208 56.400 0.035 0.000 0.871 533 E CB 0.091 29.831 29.700 0.066 0.000 0.806 533 E HN 0.475 nan 8.360 nan 0.000 0.533 534 R N -1.713 118.799 120.500 0.020 0.000 3.217 534 R HA 0.668 5.008 4.340 0.000 0.000 0.261 534 R C -1.867 174.440 176.300 0.012 0.000 1.028 534 R CA 0.123 56.233 56.100 0.016 0.000 0.895 534 R CB 0.861 31.174 30.300 0.020 0.000 1.487 534 R HN -0.066 nan 8.270 nan 0.000 0.419 535 A N 0.000 122.826 122.820 0.010 0.000 2.254 535 A HA 0.000 4.320 4.320 0.000 0.000 0.244 535 A CA 0.000 52.042 52.037 0.008 0.000 0.836 535 A CB 0.000 19.004 19.000 0.006 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486