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 3k1r_1_B DATA FIRST_RESID 388 DATA SEQUENCE ETSPLETFLA SLHMEDFAAL LRQEKIDLEA LMLCSDLDLR SISVPLGPRE DATA SEQUENCE KILGAVRRRR QAMERPPALE DTEL 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 388 E HA 0.000 nan 4.350 nan 0.000 0.000 388 E C 0.000 176.606 176.600 0.010 0.000 0.000 388 E CA 0.000 56.405 56.400 0.008 0.000 0.000 388 E CB 0.000 29.704 29.700 0.007 0.000 0.000 389 T N 0.270 114.832 114.554 0.013 0.000 2.929 389 T HA 0.601 4.951 4.350 0.001 0.000 0.284 389 T C 0.420 175.133 174.700 0.020 0.000 1.014 389 T CA -0.194 61.916 62.100 0.017 0.000 1.051 389 T CB 1.665 70.545 68.868 0.020 0.000 1.028 389 T HN 0.156 nan 8.240 nan 0.000 0.485 390 S N 1.778 117.493 115.700 0.024 0.000 2.593 390 S HA 0.249 4.719 4.470 0.001 0.000 0.269 390 S C -1.709 172.912 174.600 0.034 0.000 1.334 390 S CA -1.002 57.212 58.200 0.024 0.000 1.015 390 S CB 0.274 63.488 63.200 0.023 0.000 0.912 390 S HN 0.529 nan 8.310 nan 0.000 0.541 391 P HA -0.106 nan 4.420 nan 0.000 0.216 391 P C 1.544 178.885 177.300 0.067 0.000 1.150 391 P CA 0.580 63.700 63.100 0.033 0.000 0.843 391 P CB -0.020 31.677 31.700 -0.006 0.000 0.787 392 L N -0.107 121.147 121.223 0.051 0.000 2.056 392 L HA -0.118 4.222 4.340 0.001 0.000 0.207 392 L C 2.123 179.082 176.870 0.148 0.000 1.078 392 L CA 1.887 56.784 54.840 0.095 0.000 0.749 392 L CB -1.069 41.022 42.059 0.054 0.000 0.901 392 L HN -0.109 nan 8.230 nan 0.000 0.433 393 E N -1.137 119.121 120.200 0.095 0.000 2.085 393 E HA -0.204 4.147 4.350 0.001 0.000 0.194 393 E C 1.894 178.542 176.600 0.079 0.000 0.994 393 E CA 1.965 58.413 56.400 0.080 0.000 0.801 393 E CB -0.132 29.599 29.700 0.051 0.000 0.743 393 E HN 0.547 nan 8.360 nan 0.000 0.453 394 T N 0.496 115.101 114.554 0.085 0.000 2.812 394 T HA -0.119 4.231 4.350 0.001 0.000 0.264 394 T C 1.484 176.238 174.700 0.089 0.000 1.042 394 T CA 0.747 62.887 62.100 0.067 0.000 1.140 394 T CB -0.356 68.549 68.868 0.060 0.000 0.870 394 T HN 0.151 nan 8.240 nan 0.000 0.445 395 F N 2.013 121.959 119.950 -0.006 0.000 2.069 395 F HA -0.056 4.471 4.527 0.001 0.000 0.298 395 F C 1.858 177.654 175.800 -0.006 0.000 1.113 395 F CA 1.264 59.259 58.000 -0.007 0.000 1.214 395 F CB -0.472 38.525 39.000 -0.004 0.000 0.978 395 F HN 0.028 nan 8.300 nan 0.000 0.474 396 L N -0.370 120.902 121.223 0.082 0.000 2.201 396 L HA -0.111 4.229 4.340 0.001 0.000 0.212 396 L C 2.686 179.522 176.870 -0.056 0.000 1.105 396 L CA 0.873 55.711 54.840 -0.003 0.000 0.775 396 L CB -1.060 41.075 42.059 0.127 0.000 0.913 396 L HN 0.243 nan 8.230 nan 0.000 0.440 397 A N 0.099 122.891 122.820 -0.046 0.000 1.930 397 A HA -0.180 4.140 4.320 0.001 0.000 0.217 397 A C 2.502 179.978 177.584 -0.180 0.000 1.175 397 A CA 1.672 53.659 52.037 -0.083 0.000 0.627 397 A CB -0.566 18.405 19.000 -0.049 0.000 0.815 397 A HN 0.484 nan 8.150 nan 0.000 0.443 398 S N -0.585 115.004 115.700 -0.185 0.000 2.515 398 S HA 0.080 4.551 4.470 0.001 0.000 0.231 398 S C 1.222 175.674 174.600 -0.247 0.000 0.987 398 S CA 1.048 59.119 58.200 -0.216 0.000 0.936 398 S CB -0.383 62.706 63.200 -0.185 0.000 0.766 398 S HN 0.419 nan 8.310 nan 0.000 0.528 399 L N 0.410 121.486 121.223 -0.245 0.000 2.769 399 L HA 0.371 4.711 4.340 0.001 0.000 0.240 399 L C 0.116 176.980 176.870 -0.011 0.000 1.163 399 L CA -0.308 54.431 54.840 -0.169 0.000 0.962 399 L CB -0.490 41.419 42.059 -0.250 0.000 1.258 399 L HN 0.313 nan 8.230 nan 0.000 0.513 400 H N 0.386 119.430 119.070 -0.044 0.000 2.791 400 H HA -0.167 4.390 4.556 0.002 0.000 0.302 400 H C 0.553 175.907 175.328 0.043 0.000 1.198 400 H CA 0.958 57.005 56.048 -0.001 0.000 1.145 400 H CB -1.074 28.688 29.762 -0.000 0.000 1.385 400 H HN 0.455 nan 8.280 nan 0.000 0.409 401 M N -0.324 119.354 119.600 0.131 0.000 2.875 401 M HA 0.057 4.538 4.480 0.001 0.000 0.403 401 M C 1.071 177.499 176.300 0.213 0.000 1.304 401 M CA -0.037 55.394 55.300 0.219 0.000 0.854 401 M CB 0.708 33.395 32.600 0.144 0.000 1.415 401 M HN -0.031 nan 8.290 nan 0.000 0.505 402 E N 1.062 121.340 120.200 0.130 0.000 2.118 402 E HA -0.223 4.128 4.350 0.001 0.000 0.195 402 E C 1.248 177.899 176.600 0.085 0.000 0.992 402 E CA 1.724 58.180 56.400 0.092 0.000 0.804 402 E CB -0.266 29.467 29.700 0.055 0.000 0.741 402 E HN 0.553 nan 8.360 nan 0.000 0.458 403 D N -0.206 120.228 120.400 0.057 0.000 2.378 403 D HA -0.156 4.484 4.640 0.001 0.000 0.222 403 D C 0.860 177.050 176.300 -0.182 0.000 0.980 403 D CA 0.524 54.479 54.000 -0.074 0.000 0.907 403 D CB -0.419 40.294 40.800 -0.145 0.000 0.899 403 D HN 0.242 nan 8.370 nan 0.000 0.527 404 F N 0.517 120.485 119.950 0.029 0.000 2.727 404 F HA 0.436 4.962 4.527 -0.002 0.000 0.302 404 F C 2.433 178.255 175.800 0.035 0.000 1.097 404 F CA -0.056 57.963 58.000 0.032 0.000 1.330 404 F CB 0.103 39.125 39.000 0.037 0.000 1.084 404 F HN 0.015 nan 8.300 nan 0.000 0.578 405 A N 0.255 123.175 122.820 0.167 0.000 1.933 405 A HA -0.077 4.244 4.320 0.001 0.000 0.218 405 A C 2.447 180.078 177.584 0.079 0.000 1.175 405 A CA 1.701 53.809 52.037 0.117 0.000 0.628 405 A CB -0.992 18.060 19.000 0.087 0.000 0.814 405 A HN 0.285 nan 8.150 nan 0.000 0.444 406 A N -0.287 122.562 122.820 0.048 0.000 1.877 406 A HA -0.060 4.260 4.320 0.001 0.000 0.216 406 A C 2.215 179.822 177.584 0.038 0.000 1.186 406 A CA 1.516 53.568 52.037 0.026 0.000 0.620 406 A CB -0.645 18.353 19.000 -0.004 0.000 0.822 406 A HN 0.640 nan 8.150 nan 0.000 0.443 407 L N -1.109 120.147 121.223 0.056 0.000 2.046 407 L HA -0.150 4.191 4.340 0.001 0.000 0.208 407 L C 2.287 179.209 176.870 0.087 0.000 1.077 407 L CA 1.316 56.203 54.840 0.078 0.000 0.747 407 L CB -0.204 41.933 42.059 0.130 0.000 0.896 407 L HN 0.314 nan 8.230 nan 0.000 0.432 408 L N -0.212 121.075 121.223 0.107 0.000 2.056 408 L HA -0.155 4.185 4.340 0.001 0.000 0.207 408 L C 2.715 179.618 176.870 0.055 0.000 1.078 408 L CA 1.679 56.569 54.840 0.085 0.000 0.749 408 L CB -0.748 41.370 42.059 0.098 0.000 0.901 408 L HN 0.225 nan 8.230 nan 0.000 0.433 409 R N -0.730 119.801 120.500 0.051 0.000 2.092 409 R HA -0.186 4.154 4.340 0.001 0.000 0.231 409 R C 2.310 178.627 176.300 0.027 0.000 1.119 409 R CA 1.239 57.359 56.100 0.034 0.000 0.970 409 R CB -0.146 30.173 30.300 0.032 0.000 0.864 409 R HN 0.476 nan 8.270 nan 0.000 0.440 410 Q N 0.317 120.135 119.800 0.030 0.000 2.124 410 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 410 Q C 0.591 176.605 176.000 0.023 0.000 0.977 410 Q CA 1.395 57.212 55.803 0.024 0.000 0.850 410 Q CB 0.198 28.951 28.738 0.024 0.000 0.901 410 Q HN 0.276 nan 8.270 nan 0.000 0.429 411 E N 0.575 120.792 120.200 0.029 0.000 2.445 411 E HA 0.006 4.356 4.350 0.001 0.000 0.189 411 E C -0.370 176.241 176.600 0.019 0.000 1.069 411 E CA 0.039 56.454 56.400 0.025 0.000 0.871 411 E CB 0.313 30.032 29.700 0.031 0.000 0.991 411 E HN 0.233 nan 8.360 nan 0.000 0.481 412 K N 0.039 120.450 120.400 0.017 0.000 3.096 412 K HA -0.173 4.147 4.320 0.001 0.000 0.266 412 K C -0.567 176.038 176.600 0.008 0.000 1.043 412 K CA 0.397 56.691 56.287 0.011 0.000 0.758 412 K CB -1.823 30.681 32.500 0.007 0.000 1.260 412 K HN 0.218 nan 8.250 nan 0.000 0.481 413 I N 1.707 122.284 120.570 0.013 0.000 2.359 413 I HA 0.171 4.341 4.170 0.001 0.000 0.284 413 I C 0.530 176.649 176.117 0.004 0.000 1.018 413 I CA -1.049 60.255 61.300 0.006 0.000 1.173 413 I CB 1.020 39.027 38.000 0.011 0.000 1.326 413 I HN 0.160 nan 8.210 nan 0.000 0.462 414 D N 5.165 125.558 120.400 -0.011 0.000 2.506 414 D HA 0.106 4.746 4.640 0.001 0.000 0.272 414 D C 0.920 177.188 176.300 -0.052 0.000 1.214 414 D CA -0.721 53.268 54.000 -0.020 0.000 1.067 414 D CB 0.883 41.671 40.800 -0.020 0.000 1.117 414 D HN 0.262 nan 8.370 nan 0.000 0.578 415 L N -0.341 120.834 121.223 -0.079 0.000 2.046 415 L HA -0.111 4.230 4.340 0.001 0.000 0.208 415 L C 2.118 178.888 176.870 -0.167 0.000 1.077 415 L CA 1.934 56.671 54.840 -0.171 0.000 0.747 415 L CB -0.887 41.048 42.059 -0.207 0.000 0.896 415 L HN 0.687 nan 8.230 nan 0.000 0.432 416 E N -0.589 119.547 120.200 -0.108 0.000 2.058 416 E HA -0.277 4.073 4.350 0.001 0.000 0.194 416 E C 2.032 178.586 176.600 -0.076 0.000 0.997 416 E CA 1.357 57.705 56.400 -0.087 0.000 0.801 416 E CB -0.172 29.493 29.700 -0.058 0.000 0.746 416 E HN 0.617 nan 8.360 nan 0.000 0.450 417 A N 0.770 123.553 122.820 -0.062 0.000 1.930 417 A HA -0.119 4.201 4.320 0.001 0.000 0.217 417 A C 2.095 179.647 177.584 -0.054 0.000 1.175 417 A CA 0.974 52.983 52.037 -0.046 0.000 0.627 417 A CB -0.501 18.481 19.000 -0.030 0.000 0.815 417 A HN 0.368 nan 8.150 nan 0.000 0.443 418 L N -0.763 120.414 121.223 -0.076 0.000 2.141 418 L HA -0.107 4.234 4.340 0.001 0.000 0.209 418 L C 2.266 179.081 176.870 -0.091 0.000 1.094 418 L CA 1.595 56.388 54.840 -0.078 0.000 0.763 418 L CB -0.402 41.597 42.059 -0.101 0.000 0.908 418 L HN 0.289 nan 8.230 nan 0.000 0.437 419 M N -1.141 118.383 119.600 -0.126 0.000 2.267 419 M HA -0.165 4.315 4.480 0.001 0.000 0.263 419 M C 1.777 178.041 176.300 -0.060 0.000 1.063 419 M CA 1.501 56.736 55.300 -0.109 0.000 1.090 419 M CB -0.841 31.687 32.600 -0.119 0.000 1.392 419 M HN 0.283 nan 8.290 nan 0.000 0.422 420 L N -1.491 119.703 121.223 -0.050 0.000 2.667 420 L HA 0.115 4.455 4.340 0.001 0.000 0.232 420 L C 0.381 177.237 176.870 -0.024 0.000 1.138 420 L CA -0.530 54.290 54.840 -0.032 0.000 0.921 420 L CB 0.160 42.201 42.059 -0.029 0.000 1.180 420 L HN 0.084 nan 8.230 nan 0.000 0.487 421 C N 1.167 120.453 119.300 -0.025 0.000 2.499 421 C HA 0.348 4.808 4.460 0.001 0.000 0.386 421 C C 1.425 176.408 174.990 -0.011 0.000 1.293 421 C CA -0.761 58.248 59.018 -0.016 0.000 1.884 421 C CB 0.257 27.988 27.740 -0.015 0.000 2.509 421 C HN 0.536 nan 8.230 nan 0.000 0.566 422 S N 2.044 117.739 115.700 -0.009 0.000 2.681 422 S HA 0.182 4.653 4.470 0.001 0.000 0.270 422 S C 0.826 175.422 174.600 -0.007 0.000 1.209 422 S CA -0.095 58.101 58.200 -0.007 0.000 0.988 422 S CB 0.638 63.835 63.200 -0.005 0.000 1.006 422 S HN 0.780 nan 8.310 nan 0.000 0.558 423 D N -0.238 120.158 120.400 -0.006 0.000 2.123 423 D HA -0.159 4.482 4.640 0.001 0.000 0.196 423 D C 1.749 178.046 176.300 -0.005 0.000 0.992 423 D CA 1.415 55.411 54.000 -0.007 0.000 0.833 423 D CB -0.287 40.509 40.800 -0.006 0.000 0.954 423 D HN 0.439 nan 8.370 nan 0.000 0.455 424 L N 0.571 121.792 121.223 -0.003 0.000 2.046 424 L HA -0.139 4.202 4.340 0.001 0.000 0.208 424 L C 1.438 178.308 176.870 0.001 0.000 1.077 424 L CA 1.910 56.750 54.840 -0.000 0.000 0.747 424 L CB -0.753 41.306 42.059 -0.000 0.000 0.896 424 L HN -0.000 nan 8.230 nan 0.000 0.432 425 D N -0.309 120.090 120.400 -0.001 0.000 2.104 425 D HA -0.203 4.437 4.640 0.001 0.000 0.194 425 D C 2.283 178.585 176.300 0.003 0.000 0.994 425 D CA 1.900 55.900 54.000 0.001 0.000 0.830 425 D CB -0.228 40.570 40.800 -0.002 0.000 0.959 425 D HN 0.407 nan 8.370 nan 0.000 0.452 426 L N 0.141 121.363 121.223 -0.001 0.000 2.179 426 L HA -0.009 4.331 4.340 0.001 0.000 0.208 426 L C 2.582 179.455 176.870 0.005 0.000 1.096 426 L CA 0.572 55.410 54.840 -0.002 0.000 0.779 426 L CB -0.208 41.839 42.059 -0.020 0.000 0.922 426 L HN -0.087 nan 8.230 nan 0.000 0.443 427 R N -0.128 120.374 120.500 0.003 0.000 2.091 427 R HA -0.138 4.202 4.340 0.001 0.000 0.238 427 R C 2.455 178.764 176.300 0.016 0.000 1.136 427 R CA 1.727 57.832 56.100 0.009 0.000 0.959 427 R CB -0.324 29.979 30.300 0.006 0.000 0.856 427 R HN 0.254 nan 8.270 nan 0.000 0.437 428 S N 0.968 116.676 115.700 0.013 0.000 2.423 428 S HA -0.068 4.403 4.470 0.001 0.000 0.231 428 S C 1.653 176.266 174.600 0.021 0.000 1.014 428 S CA 1.037 59.246 58.200 0.015 0.000 0.965 428 S CB -0.113 63.094 63.200 0.011 0.000 0.785 428 S HN 0.439 nan 8.310 nan 0.000 0.495 429 I N -1.733 118.853 120.570 0.027 0.000 3.884 429 I HA 0.406 4.577 4.170 0.001 0.000 0.330 429 I C -0.096 176.055 176.117 0.056 0.000 1.451 429 I CA -0.411 60.913 61.300 0.039 0.000 1.165 429 I CB -0.154 37.870 38.000 0.040 0.000 1.097 429 I HN -0.081 nan 8.210 nan 0.000 0.404 430 S N -0.061 115.670 115.700 0.051 0.000 3.672 430 S HA -0.107 4.363 4.470 0.001 0.000 0.319 430 S C 0.279 174.940 174.600 0.102 0.000 1.151 430 S CA 0.550 58.789 58.200 0.065 0.000 0.911 430 S CB -2.185 61.052 63.200 0.062 0.000 0.939 430 S HN 0.429 nan 8.310 nan 0.000 0.524 431 V N 2.459 122.420 119.914 0.078 0.000 2.408 431 V HA 0.301 4.421 4.120 0.001 0.000 0.267 431 V C -1.530 174.582 176.094 0.030 0.000 1.047 431 V CA -1.605 60.733 62.300 0.064 0.000 0.937 431 V CB 0.648 32.443 31.823 -0.046 0.000 0.999 431 V HN 0.109 nan 8.190 nan 0.000 0.472 432 P HA 0.100 nan 4.420 nan 0.000 0.271 432 P C 0.835 178.134 177.300 -0.001 0.000 1.233 432 P CA -0.454 62.675 63.100 0.048 0.000 0.789 432 P CB 0.698 32.457 31.700 0.099 0.000 0.951 433 L N 2.321 123.547 121.223 0.004 0.000 1.971 433 L HA -0.176 4.165 4.340 0.001 0.000 0.215 433 L C 2.260 179.117 176.870 -0.022 0.000 1.072 433 L CA 2.925 57.760 54.840 -0.009 0.000 0.758 433 L CB -1.657 40.402 42.059 0.000 0.000 0.889 433 L HN 0.536 nan 8.230 nan 0.000 0.433 434 G N -0.813 107.980 108.800 -0.011 0.000 2.514 434 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 434 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 434 G C -0.538 174.332 174.900 -0.051 0.000 1.198 434 G CA 1.026 46.117 45.100 -0.016 0.000 0.780 434 G HN 0.418 nan 8.290 nan 0.000 0.565 435 P HA -0.035 nan 4.420 nan 0.000 0.218 435 P C 1.863 179.021 177.300 -0.237 0.000 1.148 435 P CA 1.041 63.999 63.100 -0.236 0.000 0.822 435 P CB -0.040 31.370 31.700 -0.484 0.000 0.784 436 R N 0.163 120.565 120.500 -0.163 0.000 2.081 436 R HA -0.127 4.214 4.340 0.001 0.000 0.235 436 R C 2.031 178.289 176.300 -0.070 0.000 1.131 436 R CA 1.482 57.515 56.100 -0.112 0.000 0.960 436 R CB -0.271 29.989 30.300 -0.068 0.000 0.856 436 R HN 0.213 nan 8.270 nan 0.000 0.436 437 E N -0.333 119.834 120.200 -0.055 0.000 2.216 437 E HA -0.160 4.191 4.350 0.001 0.000 0.192 437 E C 1.787 178.368 176.600 -0.032 0.000 0.988 437 E CA 0.763 57.143 56.400 -0.033 0.000 0.834 437 E CB 0.142 29.828 29.700 -0.024 0.000 0.772 437 E HN 0.217 nan 8.360 nan 0.000 0.479 438 K N 1.055 121.425 120.400 -0.051 0.000 2.025 438 K HA -0.106 4.214 4.320 0.001 0.000 0.207 438 K C 2.043 178.615 176.600 -0.045 0.000 1.049 438 K CA 0.906 57.163 56.287 -0.051 0.000 0.933 438 K CB 0.010 32.471 32.500 -0.065 0.000 0.714 438 K HN 0.014 nan 8.250 nan 0.000 0.438 439 I N 0.871 121.411 120.570 -0.050 0.000 2.127 439 I HA -0.304 3.866 4.170 0.001 0.000 0.241 439 I C 2.034 178.197 176.117 0.075 0.000 1.075 439 I CA 0.801 62.116 61.300 0.025 0.000 1.334 439 I CB -0.220 37.781 38.000 0.002 0.000 1.040 439 I HN 0.176 nan 8.210 nan 0.000 0.405 440 L N 0.787 122.026 121.223 0.026 0.000 2.046 440 L HA -0.130 4.211 4.340 0.001 0.000 0.208 440 L C 2.552 179.444 176.870 0.038 0.000 1.077 440 L CA 2.114 56.972 54.840 0.029 0.000 0.747 440 L CB -1.787 40.275 42.059 0.005 0.000 0.896 440 L HN 0.255 nan 8.230 nan 0.000 0.432 441 G N -1.330 107.484 108.800 0.024 0.000 2.418 441 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 441 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 441 G C 1.671 176.598 174.900 0.044 0.000 1.158 441 G CA 0.871 45.985 45.100 0.022 0.000 0.771 441 G HN 0.516 nan 8.290 nan 0.000 0.545 442 A N 0.027 122.884 122.820 0.062 0.000 1.930 442 A HA 0.139 4.459 4.320 0.001 0.000 0.217 442 A C 2.594 180.331 177.584 0.256 0.000 1.175 442 A CA 1.638 53.740 52.037 0.108 0.000 0.627 442 A CB -0.536 18.455 19.000 -0.016 0.000 0.815 442 A HN 0.240 nan 8.150 nan 0.000 0.443 443 V N 0.051 120.117 119.914 0.254 0.000 2.287 443 V HA -0.309 3.811 4.120 0.001 0.000 0.248 443 V C 2.666 178.806 176.094 0.076 0.000 1.053 443 V CA 2.427 64.812 62.300 0.142 0.000 1.027 443 V CB -0.799 31.061 31.823 0.062 0.000 0.646 443 V HN 0.550 nan 8.190 nan 0.000 0.447 444 R N -0.406 120.130 120.500 0.060 0.000 2.081 444 R HA -0.120 4.220 4.340 0.001 0.000 0.235 444 R C 2.529 178.852 176.300 0.038 0.000 1.131 444 R CA 1.528 57.650 56.100 0.036 0.000 0.960 444 R CB -0.347 29.968 30.300 0.025 0.000 0.856 444 R HN 0.484 nan 8.270 nan 0.000 0.436 445 R N -0.062 120.468 120.500 0.051 0.000 2.092 445 R HA -0.099 4.241 4.340 0.001 0.000 0.231 445 R C 2.367 178.700 176.300 0.056 0.000 1.119 445 R CA 1.189 57.316 56.100 0.045 0.000 0.970 445 R CB -0.257 30.068 30.300 0.041 0.000 0.864 445 R HN 0.188 nan 8.270 nan 0.000 0.440 446 R N 1.179 121.731 120.500 0.087 0.000 2.073 446 R HA -0.139 4.202 4.340 0.001 0.000 0.234 446 R C 2.368 178.690 176.300 0.037 0.000 1.134 446 R CA 1.575 57.725 56.100 0.083 0.000 0.952 446 R CB -0.132 30.242 30.300 0.124 0.000 0.850 446 R HN 0.059 nan 8.270 nan 0.000 0.433 447 R N 0.307 120.821 120.500 0.024 0.000 2.081 447 R HA -0.179 4.161 4.340 0.001 0.000 0.235 447 R C 2.337 178.643 176.300 0.009 0.000 1.131 447 R CA 1.995 58.099 56.100 0.007 0.000 0.960 447 R CB -0.199 30.102 30.300 0.001 0.000 0.856 447 R HN 0.366 nan 8.270 nan 0.000 0.436 448 Q N -0.456 119.353 119.800 0.015 0.000 2.119 448 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 448 Q C 1.843 177.850 176.000 0.012 0.000 0.972 448 Q CA 1.458 57.268 55.803 0.012 0.000 0.847 448 Q CB -0.024 28.721 28.738 0.013 0.000 0.903 448 Q HN 0.490 nan 8.270 nan 0.000 0.433 449 A N 0.387 123.218 122.820 0.017 0.000 1.898 449 A HA -0.147 4.174 4.320 0.001 0.000 0.216 449 A C 1.974 179.565 177.584 0.012 0.000 1.181 449 A CA 1.177 53.224 52.037 0.016 0.000 0.620 449 A CB -0.309 18.705 19.000 0.023 0.000 0.819 449 A HN 0.347 nan 8.150 nan 0.000 0.442 450 M N -0.277 119.330 119.600 0.011 0.000 2.175 450 M HA -0.066 4.414 4.480 0.001 0.000 0.264 450 M C 1.803 178.104 176.300 0.002 0.000 1.063 450 M CA 1.333 56.635 55.300 0.005 0.000 1.119 450 M CB -1.321 31.279 32.600 -0.000 0.000 1.377 450 M HN 0.526 nan 8.290 nan 0.000 0.415 451 E N -0.021 120.180 120.200 0.002 0.000 2.140 451 E HA -0.010 4.341 4.350 0.001 0.000 0.191 451 E C 0.478 177.079 176.600 0.002 0.000 0.973 451 E CA 0.468 56.868 56.400 0.000 0.000 0.829 451 E CB 0.303 30.003 29.700 -0.000 0.000 0.781 451 E HN 0.454 nan 8.360 nan 0.000 0.466 452 R N 1.749 122.251 120.500 0.003 0.000 2.835 452 R HA 0.238 4.578 4.340 0.001 0.000 0.290 452 R C -2.549 173.754 176.300 0.005 0.000 1.410 452 R CA -1.354 54.748 56.100 0.003 0.000 1.590 452 R CB 0.740 31.042 30.300 0.004 0.000 1.288 452 R HN 0.037 nan 8.270 nan 0.000 0.637 453 P HA 0.114 nan 4.420 nan 0.000 0.271 453 P C -1.975 175.328 177.300 0.004 0.000 1.216 453 P CA -0.674 62.429 63.100 0.005 0.000 0.771 453 P CB 0.541 32.244 31.700 0.005 0.000 0.864 454 P HA 0.299 nan 4.420 nan 0.000 0.312 454 P C -0.489 176.813 177.300 0.004 0.000 1.308 454 P CA -0.554 62.549 63.100 0.004 0.000 0.743 454 P CB 0.347 32.050 31.700 0.004 0.000 1.364 455 A N -0.355 122.466 122.820 0.003 0.000 2.425 455 A HA 0.258 4.578 4.320 0.001 0.000 0.242 455 A C 0.437 178.023 177.584 0.003 0.000 1.077 455 A CA -0.432 51.607 52.037 0.003 0.000 0.781 455 A CB -0.784 18.218 19.000 0.002 0.000 1.020 455 A HN 0.505 nan 8.150 nan 0.000 0.494 456 L N 1.756 122.981 121.223 0.003 0.000 2.462 456 L HA 0.189 4.529 4.340 0.001 0.000 0.272 456 L C 0.500 177.372 176.870 0.003 0.000 1.166 456 L CA 0.567 55.408 54.840 0.003 0.000 0.880 456 L CB 0.200 42.261 42.059 0.003 0.000 1.142 456 L HN 0.785 nan 8.230 nan 0.000 0.473 457 E N 2.166 122.368 120.200 0.003 0.000 2.369 457 E HA 0.307 4.657 4.350 0.001 0.000 0.270 457 E C -1.483 175.118 176.600 0.002 0.000 0.909 457 E CA -0.947 55.454 56.400 0.002 0.000 0.775 457 E CB 2.022 31.723 29.700 0.002 0.000 1.270 457 E HN 0.450 nan 8.360 nan 0.000 0.445 458 D N 1.413 121.814 120.400 0.002 0.000 2.225 458 D HA 0.190 4.830 4.640 0.001 0.000 0.248 458 D C -0.696 175.605 176.300 0.001 0.000 1.096 458 D CA 0.021 54.022 54.000 0.002 0.000 0.863 458 D CB 1.560 42.361 40.800 0.001 0.000 1.156 458 D HN 0.164 nan 8.370 nan 0.000 0.450 459 T N 1.723 116.277 114.554 0.001 0.000 2.743 459 T HA 0.160 4.510 4.350 0.001 0.000 0.292 459 T C 0.328 175.028 174.700 0.000 0.000 0.972 459 T CA -0.540 61.560 62.100 0.001 0.000 0.967 459 T CB 1.207 70.075 68.868 0.000 0.000 0.926 459 T HN 0.225 nan 8.240 nan 0.000 0.459 460 E N 3.735 123.936 120.200 0.001 0.000 2.290 460 E HA 0.420 4.771 4.350 0.001 0.000 0.277 460 E C -0.627 175.973 176.600 0.000 0.000 1.035 460 E CA -0.236 56.164 56.400 0.001 0.000 0.873 460 E CB 0.462 30.162 29.700 0.001 0.000 1.029 460 E HN 0.500 nan 8.360 nan 0.000 0.419 461 L N 0.000 121.223 121.223 0.000 0.000 0.000 461 L HA 0.000 4.340 4.340 0.001 0.000 0.000 461 L CA 0.000 54.840 54.840 0.000 0.000 0.000 461 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 461 L HN 0.000 nan 8.230 nan 0.000 0.000