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 1t3g_1_B DATA FIRST_RESID 403 DATA SEQUENCE KDYDAYLSYT KVXXXXXXXX TGEEERFALE ILPDXLEKHY GYKLFIPDRD DATA SEQUENCE LIPTGTYIED VARCVDQSKR LIIVXTPNYV VRRGWSIFEL ETRLRNXLVT DATA SEQUENCE GEIKVILIEC SELRGIXNYQ EVEALKHTIK LLTVIKWHGP KCNKLNSKFW DATA SEQUENCE KRLQYEXPF 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 403 K HA 0.000 nan 4.320 nan 0.000 0.191 403 K C 0.000 176.513 176.600 -0.145 0.000 0.988 403 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 403 K CB 0.000 32.453 32.500 -0.077 0.000 1.064 404 D N -0.574 119.691 120.400 -0.225 0.000 2.162 404 D HA 0.122 4.762 4.640 0.000 0.000 0.203 404 D C -0.018 175.862 176.300 -0.699 0.000 0.967 404 D CA 1.179 54.864 54.000 -0.525 0.000 0.840 404 D CB 0.289 40.613 40.800 -0.795 0.000 0.972 404 D HN 0.204 nan 8.370 nan 0.000 0.482 405 Y N -0.208 120.120 120.300 0.048 0.000 2.570 405 Y HA 0.276 4.826 4.550 0.000 0.000 0.345 405 Y C 1.022 176.953 175.900 0.052 0.000 1.014 405 Y CA -1.069 57.081 58.100 0.083 0.000 1.063 405 Y CB 1.406 39.950 38.460 0.139 0.000 1.272 405 Y HN -0.341 nan 8.280 nan 0.000 0.477 406 D N 0.852 121.395 120.400 0.237 0.000 2.234 406 D HA 0.224 4.864 4.640 0.000 0.000 0.205 406 D C 0.056 176.390 176.300 0.057 0.000 0.962 406 D CA 1.067 55.138 54.000 0.118 0.000 0.855 406 D CB 0.443 41.355 40.800 0.187 0.000 0.951 406 D HN 0.518 nan 8.370 nan 0.000 0.500 407 A N -0.263 122.632 122.820 0.125 0.000 2.594 407 A HA 0.389 4.709 4.320 0.000 0.000 0.296 407 A C -2.006 175.663 177.584 0.141 0.000 1.061 407 A CA -0.697 51.391 52.037 0.085 0.000 0.689 407 A CB 0.812 19.808 19.000 -0.008 0.000 1.280 407 A HN 0.076 nan 8.150 nan 0.000 0.406 408 Y N 2.349 122.658 120.300 0.014 0.000 2.335 408 Y HA 0.611 5.161 4.550 0.000 0.000 0.339 408 Y C -0.501 175.408 175.900 0.016 0.000 0.987 408 Y CA -0.535 57.585 58.100 0.034 0.000 1.140 408 Y CB 0.886 39.343 38.460 -0.005 0.000 1.173 408 Y HN 0.679 nan 8.280 nan 0.000 0.486 409 L N 6.109 127.247 121.223 -0.142 0.000 2.265 409 L HA 0.284 4.624 4.340 0.000 0.000 0.288 409 L C -0.226 176.586 176.870 -0.096 0.000 1.058 409 L CA -0.241 54.536 54.840 -0.105 0.000 0.809 409 L CB 1.012 42.946 42.059 -0.209 0.000 1.179 409 L HN 0.630 nan 8.230 nan 0.000 0.429 410 S N 5.745 121.518 115.700 0.122 0.000 2.594 410 S HA 0.538 5.008 4.470 0.000 0.000 0.322 410 S C -0.831 173.915 174.600 0.244 0.000 1.085 410 S CA -0.470 57.901 58.200 0.286 0.000 1.116 410 S CB 0.182 63.752 63.200 0.617 0.000 0.979 410 S HN 0.512 nan 8.310 nan 0.000 0.465 411 Y N 0.545 121.016 120.300 0.285 0.000 2.677 411 Y HA 0.801 5.351 4.550 0.000 0.000 0.334 411 Y C -0.549 175.567 175.900 0.359 0.000 1.154 411 Y CA -1.295 56.955 58.100 0.250 0.000 1.070 411 Y CB 1.112 39.610 38.460 0.063 0.000 1.294 411 Y HN 0.274 nan 8.280 nan 0.000 0.475 412 T N 1.302 116.264 114.554 0.680 0.000 2.887 412 T HA 0.349 4.699 4.350 0.000 0.000 0.288 412 T C -0.324 174.480 174.700 0.173 0.000 1.021 412 T CA -1.032 61.302 62.100 0.390 0.000 1.000 412 T CB 1.360 70.394 68.868 0.276 0.000 1.034 412 T HN 0.763 nan 8.240 nan 0.000 0.467 413 K N 1.172 121.634 120.400 0.104 0.000 2.619 413 K HA 0.562 4.882 4.320 0.000 0.000 0.201 413 K C -0.247 176.355 176.600 0.003 0.000 1.090 413 K CA -0.644 55.636 56.287 -0.011 0.000 1.063 413 K CB 0.005 32.474 32.500 -0.051 0.000 0.810 413 K HN 0.386 nan 8.250 nan 0.000 0.506 424 G N 1.899 110.722 108.800 0.038 0.000 3.586 424 G HA2 -0.231 3.729 3.960 0.000 0.000 0.212 424 G HA3 -0.231 3.729 3.960 0.000 0.000 0.212 424 G C 0.805 175.743 174.900 0.064 0.000 1.411 424 G CA 0.949 46.075 45.100 0.043 0.000 0.898 424 G HN 0.725 nan 8.290 nan 0.000 0.575 425 E N 1.186 121.448 120.200 0.104 0.000 2.051 425 E HA 0.035 4.385 4.350 0.000 0.000 0.189 425 E C 2.385 179.074 176.600 0.148 0.000 0.979 425 E CA 1.367 57.871 56.400 0.172 0.000 0.803 425 E CB -0.279 29.570 29.700 0.247 0.000 0.761 425 E HN 0.785 nan 8.360 nan 0.000 0.451 426 E N 1.021 121.275 120.200 0.090 0.000 2.153 426 E HA -0.190 4.160 4.350 0.000 0.000 0.194 426 E C 2.065 178.618 176.600 -0.078 0.000 0.988 426 E CA 0.976 57.321 56.400 -0.092 0.000 0.811 426 E CB -0.007 29.687 29.700 -0.010 0.000 0.746 426 E HN 0.290 nan 8.360 nan 0.000 0.466 427 E N 1.235 121.417 120.200 -0.031 0.000 2.046 427 E HA -0.200 4.150 4.350 0.000 0.000 0.190 427 E C 2.245 178.796 176.600 -0.082 0.000 0.982 427 E CA 0.684 57.043 56.400 -0.068 0.000 0.800 427 E CB 0.044 29.718 29.700 -0.043 0.000 0.756 427 E HN 0.044 nan 8.360 nan 0.000 0.449 428 R N -0.417 120.073 120.500 -0.017 0.000 2.120 428 R HA -0.161 4.179 4.340 0.000 0.000 0.234 428 R C 2.236 178.532 176.300 -0.006 0.000 1.123 428 R CA 1.336 57.436 56.100 -0.001 0.000 0.975 428 R CB -0.377 29.957 30.300 0.056 0.000 0.866 428 R HN 0.230 nan 8.270 nan 0.000 0.446 429 F N 0.763 120.625 119.950 -0.146 0.000 2.084 429 F HA -0.029 4.498 4.527 0.000 0.000 0.296 429 F C 2.082 177.762 175.800 -0.200 0.000 1.111 429 F CA 1.608 59.480 58.000 -0.213 0.000 1.224 429 F CB -0.601 38.025 39.000 -0.623 0.000 0.991 429 F HN 0.076 nan 8.300 nan 0.000 0.471 430 A N -0.020 122.567 122.820 -0.389 0.000 1.930 430 A HA -0.060 4.261 4.320 0.000 0.000 0.217 430 A C 1.900 179.253 177.584 -0.386 0.000 1.175 430 A CA 1.727 53.523 52.037 -0.403 0.000 0.627 430 A CB -0.882 17.971 19.000 -0.245 0.000 0.815 430 A HN 0.415 nan 8.150 nan 0.000 0.443 431 L N -1.009 119.977 121.223 -0.395 0.000 2.307 431 L HA 0.117 4.457 4.340 0.000 0.000 0.211 431 L C 2.050 178.835 176.870 -0.142 0.000 1.099 431 L CA 1.486 56.111 54.840 -0.358 0.000 0.816 431 L CB -0.387 41.464 42.059 -0.347 0.000 0.952 431 L HN 0.470 nan 8.230 nan 0.000 0.455 432 E N -1.207 118.917 120.200 -0.128 0.000 2.756 432 E HA 0.160 4.511 4.350 0.000 0.000 0.192 432 E C 2.088 178.661 176.600 -0.045 0.000 1.022 432 E CA 0.099 56.464 56.400 -0.058 0.000 1.224 432 E CB 0.120 29.803 29.700 -0.028 0.000 1.252 432 E HN 0.109 nan 8.360 nan 0.000 0.494 433 I N 1.875 122.424 120.570 -0.035 0.000 2.118 433 I HA -0.290 3.880 4.170 0.000 0.000 0.241 433 I C 2.676 178.813 176.117 0.034 0.000 1.070 433 I CA 0.985 62.317 61.300 0.054 0.000 1.327 433 I CB -0.332 37.806 38.000 0.230 0.000 1.034 433 I HN 0.113 nan 8.210 nan 0.000 0.405 434 L N 1.879 122.963 121.223 -0.232 0.000 1.989 434 L HA -0.124 4.216 4.340 0.000 0.000 0.211 434 L C -0.451 176.460 176.870 0.068 0.000 1.071 434 L CA 2.485 57.267 54.840 -0.096 0.000 0.749 434 L CB -1.838 39.898 42.059 -0.539 0.000 0.890 434 L HN 0.064 nan 8.230 nan 0.000 0.431 435 P HA -0.071 nan 4.420 nan 0.000 0.216 435 P C 0.182 177.520 177.300 0.063 0.000 1.153 435 P CA 0.998 64.133 63.100 0.059 0.000 0.848 435 P CB -0.139 31.591 31.700 0.050 0.000 0.787 439 E N 0.969 121.292 120.200 0.205 0.000 2.060 439 E HA -0.039 4.311 4.350 0.000 0.000 0.189 439 E C 1.307 177.937 176.600 0.049 0.000 0.974 439 E CA 0.705 57.184 56.400 0.133 0.000 0.808 439 E CB 0.388 30.147 29.700 0.098 0.000 0.768 439 E HN 0.205 nan 8.360 nan 0.000 0.453 440 K N -0.060 120.354 120.400 0.023 0.000 2.262 440 K HA -0.026 4.294 4.320 0.000 0.000 0.200 440 K C 1.791 178.341 176.600 -0.083 0.000 1.049 440 K CA 0.896 57.167 56.287 -0.027 0.000 0.979 440 K CB -0.114 32.375 32.500 -0.019 0.000 0.773 440 K HN 0.188 nan 8.250 nan 0.000 0.474 441 H N -0.916 118.027 119.070 -0.212 0.000 2.388 441 H HA 0.062 4.618 4.556 0.000 0.000 0.304 441 H C 1.190 176.226 175.328 -0.486 0.000 1.049 441 H CA 1.270 57.078 56.048 -0.400 0.000 1.371 441 H CB 0.197 29.588 29.762 -0.618 0.000 1.436 441 H HN 0.018 nan 8.280 nan 0.000 0.544 442 Y N -0.646 119.565 120.300 -0.147 0.000 2.490 442 Y HA 0.233 4.783 4.550 0.000 0.000 0.285 442 Y C 1.936 177.529 175.900 -0.511 0.000 1.117 442 Y CA 0.690 58.588 58.100 -0.338 0.000 1.262 442 Y CB 0.397 38.698 38.460 -0.265 0.000 1.043 442 Y HN 0.459 nan 8.280 nan 0.000 0.553 443 G N -0.871 107.812 108.800 -0.194 0.000 2.136 443 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 443 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 443 G C -0.213 174.631 174.900 -0.093 0.000 0.989 443 G CA -0.365 44.633 45.100 -0.171 0.000 0.682 443 G HN 0.374 nan 8.290 nan 0.000 0.522 444 Y N -0.100 120.291 120.300 0.153 0.000 2.314 444 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 444 Y C 1.084 177.079 175.900 0.158 0.000 1.266 444 Y CA -0.022 58.189 58.100 0.185 0.000 1.391 444 Y CB 0.797 39.365 38.460 0.180 0.000 1.306 444 Y HN 0.048 nan 8.280 nan 0.000 0.558 445 K N 3.682 124.302 120.400 0.368 0.000 2.292 445 K HA 0.415 4.735 4.320 0.000 0.000 0.270 445 K C -1.485 175.299 176.600 0.307 0.000 1.062 445 K CA -0.207 56.252 56.287 0.286 0.000 0.916 445 K CB 0.153 32.809 32.500 0.260 0.000 1.166 445 K HN 0.603 nan 8.250 nan 0.000 0.458 446 L N 3.994 125.348 121.223 0.219 0.000 2.344 446 L HA 0.486 4.826 4.340 0.000 0.000 0.272 446 L C -0.362 176.507 176.870 -0.002 0.000 1.035 446 L CA -1.116 53.799 54.840 0.124 0.000 0.807 446 L CB 0.931 43.020 42.059 0.050 0.000 1.237 446 L HN 0.544 nan 8.230 nan 0.000 0.442 447 F N 3.384 123.125 119.950 -0.349 0.000 2.332 447 F HA 0.514 5.041 4.527 0.000 0.000 0.368 447 F C -0.380 175.067 175.800 -0.588 0.000 1.110 447 F CA -0.443 57.150 58.000 -0.677 0.000 1.087 447 F CB 0.577 38.921 39.000 -1.093 0.000 1.235 447 F HN 0.166 nan 8.300 nan 0.000 0.470 448 I N 9.561 129.646 120.570 -0.807 0.000 2.359 448 I HA 0.250 4.421 4.170 0.000 0.000 0.284 448 I C -1.774 173.895 176.117 -0.746 0.000 1.018 448 I CA -1.977 58.944 61.300 -0.633 0.000 1.173 448 I CB 1.410 39.195 38.000 -0.359 0.000 1.326 448 I HN 0.444 nan 8.210 nan 0.000 0.462 449 P HA -0.227 nan 4.420 nan 0.000 0.217 449 P C 0.899 178.063 177.300 -0.225 0.000 1.162 449 P CA 1.520 64.417 63.100 -0.339 0.000 0.901 449 P CB 0.186 31.837 31.700 -0.083 0.000 0.793 450 D N -1.828 118.469 120.400 -0.170 0.000 2.309 450 D HA -0.156 4.484 4.640 0.000 0.000 0.212 450 D C 1.994 178.235 176.300 -0.098 0.000 0.968 450 D CA 0.880 54.839 54.000 -0.069 0.000 0.882 450 D CB -0.156 40.666 40.800 0.036 0.000 0.918 450 D HN 0.269 nan 8.370 nan 0.000 0.503 451 R N 0.124 120.512 120.500 -0.187 0.000 2.191 451 R HA -0.010 4.330 4.340 0.000 0.000 0.196 451 R C 0.510 176.675 176.300 -0.225 0.000 0.991 451 R CA 0.411 56.408 56.100 -0.172 0.000 1.075 451 R CB 0.655 30.855 30.300 -0.166 0.000 1.040 451 R HN -0.097 nan 8.270 nan 0.000 0.526 452 D N 0.314 120.464 120.400 -0.417 0.000 2.417 452 D HA 0.050 4.690 4.640 0.000 0.000 0.207 452 D C -0.213 175.917 176.300 -0.283 0.000 1.075 452 D CA 0.009 53.726 54.000 -0.472 0.000 0.851 452 D CB 0.687 40.892 40.800 -0.992 0.000 0.976 452 D HN 0.079 nan 8.370 nan 0.000 0.505 453 L N 1.531 122.639 121.223 -0.192 0.000 2.307 453 L HA 0.350 4.690 4.340 0.000 0.000 0.284 453 L C -1.117 175.804 176.870 0.085 0.000 1.023 453 L CA -0.894 53.996 54.840 0.084 0.000 0.810 453 L CB 1.226 43.429 42.059 0.240 0.000 1.231 453 L HN -0.244 nan 8.230 nan 0.000 0.423 454 I N 6.167 126.807 120.570 0.117 0.000 2.282 454 I HA 0.366 4.536 4.170 0.000 0.000 0.290 454 I C -2.088 174.095 176.117 0.111 0.000 1.090 454 I CA -2.062 59.289 61.300 0.084 0.000 1.231 454 I CB 0.082 38.124 38.000 0.071 0.000 1.434 454 I HN 0.465 nan 8.210 nan 0.000 0.487 455 P HA 0.122 nan 4.420 nan 0.000 0.261 455 P C 0.157 177.476 177.300 0.030 0.000 1.203 455 P CA 0.278 63.397 63.100 0.032 0.000 0.767 455 P CB 0.445 32.056 31.700 -0.148 0.000 0.785 456 T N -0.933 113.675 114.554 0.090 0.000 2.590 456 T HA 0.484 4.834 4.350 0.000 0.000 0.282 456 T C 1.385 176.131 174.700 0.078 0.000 0.989 456 T CA -0.103 62.035 62.100 0.063 0.000 1.091 456 T CB 0.735 69.644 68.868 0.067 0.000 1.460 456 T HN 0.153 nan 8.240 nan 0.000 0.499 457 G N 0.302 109.137 108.800 0.058 0.000 2.559 457 G HA2 0.102 4.062 3.960 0.000 0.000 0.216 457 G HA3 0.102 4.062 3.960 0.000 0.000 0.216 457 G C 1.118 176.061 174.900 0.071 0.000 1.126 457 G CA 1.154 46.287 45.100 0.054 0.000 0.778 457 G HN 1.142 nan 8.290 nan 0.000 0.543 458 T N -3.397 111.208 114.554 0.086 0.000 3.215 458 T HA 0.165 4.515 4.350 0.000 0.000 0.271 458 T C 1.449 176.207 174.700 0.096 0.000 1.012 458 T CA -0.518 61.624 62.100 0.071 0.000 0.899 458 T CB -0.147 68.749 68.868 0.047 0.000 1.089 458 T HN 0.177 nan 8.240 nan 0.000 0.552 459 Y N 2.847 123.154 120.300 0.011 0.000 2.030 459 Y HA -0.225 4.325 4.550 0.000 0.000 0.272 459 Y C 1.781 177.685 175.900 0.007 0.000 1.185 459 Y CA 1.521 59.630 58.100 0.016 0.000 1.120 459 Y CB -0.491 37.972 38.460 0.005 0.000 0.955 459 Y HN 0.221 nan 8.280 nan 0.000 0.495 460 I N 0.700 121.178 120.570 -0.153 0.000 2.208 460 I HA -0.303 3.867 4.170 0.000 0.000 0.245 460 I C 2.516 178.513 176.117 -0.200 0.000 1.097 460 I CA 2.092 63.239 61.300 -0.255 0.000 1.363 460 I CB -1.492 36.458 38.000 -0.085 0.000 1.051 460 I HN 0.460 nan 8.210 nan 0.000 0.413 461 E N 0.755 120.893 120.200 -0.102 0.000 2.106 461 E HA -0.218 4.133 4.350 0.000 0.000 0.192 461 E C 1.596 178.147 176.600 -0.083 0.000 0.984 461 E CA 1.137 57.493 56.400 -0.073 0.000 0.806 461 E CB 0.172 29.853 29.700 -0.031 0.000 0.750 461 E HN 0.401 nan 8.360 nan 0.000 0.458 462 D N 0.035 120.388 120.400 -0.079 0.000 2.144 462 D HA -0.123 4.517 4.640 0.000 0.000 0.200 462 D C 2.033 178.274 176.300 -0.100 0.000 0.978 462 D CA 0.697 54.667 54.000 -0.049 0.000 0.833 462 D CB -0.111 40.708 40.800 0.031 0.000 0.961 462 D HN 0.107 nan 8.370 nan 0.000 0.470 463 V N 1.547 121.344 119.914 -0.196 0.000 2.295 463 V HA -0.226 3.895 4.120 0.000 0.000 0.246 463 V C 2.569 178.537 176.094 -0.209 0.000 1.049 463 V CA 1.818 64.002 62.300 -0.193 0.000 1.024 463 V CB -0.800 30.813 31.823 -0.351 0.000 0.648 463 V HN 0.182 nan 8.190 nan 0.000 0.447 464 A N -0.134 122.581 122.820 -0.176 0.000 1.908 464 A HA -0.276 4.045 4.320 0.000 0.000 0.218 464 A C 2.415 179.924 177.584 -0.125 0.000 1.181 464 A CA 2.192 54.150 52.037 -0.132 0.000 0.627 464 A CB -0.579 18.365 19.000 -0.093 0.000 0.818 464 A HN 0.493 nan 8.150 nan 0.000 0.445 465 R N -0.715 119.720 120.500 -0.108 0.000 2.066 465 R HA -0.141 4.199 4.340 0.000 0.000 0.232 465 R C 2.159 178.394 176.300 -0.107 0.000 1.131 465 R CA 1.943 57.993 56.100 -0.084 0.000 0.955 465 R CB -0.668 29.599 30.300 -0.056 0.000 0.851 465 R HN 0.548 nan 8.270 nan 0.000 0.432 466 C N 0.061 119.255 119.300 -0.178 0.000 2.422 466 C HA -0.023 4.437 4.460 0.000 0.000 0.279 466 C C 2.629 177.510 174.990 -0.183 0.000 1.305 466 C CA 0.350 59.185 59.018 -0.305 0.000 1.757 466 C CB -0.551 26.711 27.740 -0.797 0.000 1.962 466 C HN 0.373 nan 8.230 nan 0.000 0.499 467 V N 0.952 120.707 119.914 -0.265 0.000 2.307 467 V HA -0.195 3.925 4.120 0.000 0.000 0.245 467 V C 2.209 178.227 176.094 -0.126 0.000 1.045 467 V CA 2.479 64.596 62.300 -0.305 0.000 1.024 467 V CB -0.731 30.828 31.823 -0.441 0.000 0.651 467 V HN 0.457 nan 8.190 nan 0.000 0.449 468 D N -0.080 120.255 120.400 -0.108 0.000 2.221 468 D HA -0.202 4.438 4.640 0.000 0.000 0.204 468 D C 2.070 178.351 176.300 -0.031 0.000 0.982 468 D CA 1.178 55.138 54.000 -0.067 0.000 0.857 468 D CB -0.064 40.699 40.800 -0.061 0.000 0.934 468 D HN 0.522 nan 8.370 nan 0.000 0.475 469 Q N -0.565 119.235 119.800 0.001 0.000 2.365 469 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 469 Q C -0.305 175.774 176.000 0.131 0.000 0.929 469 Q CA -0.009 55.821 55.803 0.045 0.000 0.948 469 Q CB 0.740 29.521 28.738 0.072 0.000 1.043 469 Q HN 0.035 nan 8.270 nan 0.000 0.505 470 S N -0.145 115.629 115.700 0.124 0.000 2.537 470 S HA 0.271 4.741 4.470 0.000 0.000 0.301 470 S C 0.458 175.089 174.600 0.051 0.000 1.092 470 S CA -0.744 57.556 58.200 0.167 0.000 1.048 470 S CB 1.637 64.961 63.200 0.206 0.000 1.053 470 S HN 0.115 nan 8.310 nan 0.000 0.501 471 K N 0.883 121.304 120.400 0.035 0.000 2.366 471 K HA 0.122 4.442 4.320 0.000 0.000 0.198 471 K C 0.291 176.863 176.600 -0.047 0.000 1.044 471 K CA 0.758 57.028 56.287 -0.028 0.000 0.973 471 K CB 0.191 32.658 32.500 -0.055 0.000 0.767 471 K HN 0.313 nan 8.250 nan 0.000 0.475 472 R N 0.238 120.722 120.500 -0.027 0.000 2.710 472 R HA 0.309 4.649 4.340 0.000 0.000 0.270 472 R C -1.632 174.652 176.300 -0.026 0.000 1.021 472 R CA -0.965 55.102 56.100 -0.054 0.000 0.889 472 R CB 1.289 31.538 30.300 -0.085 0.000 1.243 472 R HN -0.089 nan 8.270 nan 0.000 0.464 473 L N 2.512 123.691 121.223 -0.074 0.000 2.319 473 L HA 0.557 4.897 4.340 0.000 0.000 0.281 473 L C -0.975 175.853 176.870 -0.071 0.000 1.005 473 L CA -0.251 54.534 54.840 -0.092 0.000 0.828 473 L CB 1.051 42.940 42.059 -0.283 0.000 1.227 473 L HN 0.545 nan 8.230 nan 0.000 0.415 474 I N 6.425 126.999 120.570 0.007 0.000 2.321 474 I HA 0.371 4.541 4.170 0.000 0.000 0.291 474 I C -0.387 175.742 176.117 0.019 0.000 0.998 474 I CA -0.351 60.952 61.300 0.004 0.000 1.227 474 I CB 1.346 39.361 38.000 0.025 0.000 1.368 474 I HN 0.513 nan 8.210 nan 0.000 0.466 475 I N 7.097 127.654 120.570 -0.021 0.000 2.330 475 I HA 0.322 4.492 4.170 0.000 0.000 0.289 475 I C 0.091 176.114 176.117 -0.157 0.000 1.001 475 I CA -0.528 60.734 61.300 -0.063 0.000 1.193 475 I CB 1.435 39.429 38.000 -0.009 0.000 1.345 475 I HN 0.284 nan 8.210 nan 0.000 0.461 479 P HA -0.046 nan 4.420 nan 0.000 0.215 479 P C 1.428 178.808 177.300 0.133 0.000 1.153 479 P CA 1.111 64.283 63.100 0.119 0.000 0.853 479 P CB -0.072 31.680 31.700 0.086 0.000 0.788 480 N N -1.759 117.015 118.700 0.123 0.000 2.223 480 N HA -0.182 4.559 4.740 0.000 0.000 0.185 480 N C 1.697 177.295 175.510 0.147 0.000 1.016 480 N CA 1.013 54.128 53.050 0.108 0.000 0.863 480 N CB -0.875 37.661 38.487 0.082 0.000 0.983 480 N HN 0.259 nan 8.380 nan 0.000 0.429 481 Y N 1.424 121.777 120.300 0.088 0.000 2.242 481 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 481 Y C 2.252 178.246 175.900 0.157 0.000 1.137 481 Y CA 0.988 59.164 58.100 0.127 0.000 1.181 481 Y CB -0.066 38.499 38.460 0.175 0.000 0.989 481 Y HN -0.210 nan 8.280 nan 0.000 0.527 482 V N -1.331 118.779 119.914 0.327 0.000 2.307 482 V HA -0.282 3.838 4.120 0.000 0.000 0.245 482 V C 2.238 178.425 176.094 0.154 0.000 1.045 482 V CA 1.689 64.163 62.300 0.290 0.000 1.024 482 V CB -0.721 31.244 31.823 0.236 0.000 0.651 482 V HN 0.273 nan 8.190 nan 0.000 0.449 483 V N 0.061 120.032 119.914 0.096 0.000 2.343 483 V HA -0.182 3.938 4.120 0.000 0.000 0.247 483 V C 2.442 178.519 176.094 -0.028 0.000 1.051 483 V CA 1.763 64.087 62.300 0.041 0.000 1.036 483 V CB -0.666 31.180 31.823 0.037 0.000 0.654 483 V HN 0.453 nan 8.190 nan 0.000 0.451 484 R N -0.339 120.116 120.500 -0.075 0.000 2.310 484 R HA 0.188 4.529 4.340 0.000 0.000 0.202 484 R C 0.661 176.761 176.300 -0.333 0.000 0.933 484 R CA -0.164 55.837 56.100 -0.164 0.000 1.054 484 R CB -0.508 29.707 30.300 -0.141 0.000 0.985 484 R HN 0.473 nan 8.270 nan 0.000 0.489 485 R N -0.090 120.179 120.500 -0.384 0.000 3.205 485 R HA -0.161 4.179 4.340 0.000 0.000 0.249 485 R C 1.041 176.651 176.300 -1.149 0.000 0.937 485 R CA 0.245 55.832 56.100 -0.854 0.000 0.641 485 R CB -2.131 27.624 30.300 -0.909 0.000 1.114 485 R HN 0.428 nan 8.270 nan 0.000 0.451 486 G N 0.537 108.653 108.800 -1.140 0.000 2.527 486 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 486 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 486 G C 0.978 175.469 174.900 -0.682 0.000 1.117 486 G CA 0.712 45.143 45.100 -1.116 0.000 0.759 486 G HN 0.790 nan 8.290 nan 0.000 0.556 487 W N -0.061 121.060 121.300 -0.298 0.000 3.197 487 W HA 0.281 4.941 4.660 0.000 0.000 0.274 487 W C 1.488 178.002 176.519 -0.008 0.000 1.297 487 W CA 0.206 57.639 57.345 0.148 0.000 1.662 487 W CB -0.902 28.763 29.460 0.341 0.000 1.106 487 W HN 0.093 nan 8.180 nan 0.000 0.663 488 S N 2.417 117.758 115.700 -0.599 0.000 2.380 488 S HA -0.277 4.194 4.470 0.000 0.000 0.229 488 S C 1.787 176.265 174.600 -0.204 0.000 1.043 488 S CA 2.078 60.016 58.200 -0.437 0.000 1.038 488 S CB -0.591 62.268 63.200 -0.569 0.000 0.872 488 S HN 0.352 nan 8.310 nan 0.000 0.456 489 I N 0.521 120.878 120.570 -0.355 0.000 2.335 489 I HA -0.214 3.957 4.170 0.000 0.000 0.251 489 I C 1.370 177.310 176.117 -0.294 0.000 1.129 489 I CA 1.437 62.517 61.300 -0.367 0.000 1.402 489 I CB -0.106 37.589 38.000 -0.508 0.000 1.069 489 I HN 0.178 nan 8.210 nan 0.000 0.424 490 F N 0.921 120.897 119.950 0.043 0.000 2.365 490 F HA -0.104 4.423 4.527 0.000 0.000 0.300 490 F C 2.407 178.245 175.800 0.063 0.000 1.090 490 F CA 0.759 58.783 58.000 0.041 0.000 1.408 490 F CB -0.520 38.529 39.000 0.082 0.000 1.060 490 F HN 0.133 nan 8.300 nan 0.000 0.534 491 E N -0.542 119.795 120.200 0.228 0.000 2.307 491 E HA 0.012 4.362 4.350 0.000 0.000 0.195 491 E C 2.198 178.851 176.600 0.089 0.000 0.975 491 E CA 0.216 56.726 56.400 0.182 0.000 0.878 491 E CB -0.522 29.336 29.700 0.263 0.000 0.845 491 E HN 0.329 nan 8.360 nan 0.000 0.488 492 L N 1.588 122.832 121.223 0.035 0.000 2.005 492 L HA -0.002 4.338 4.340 0.000 0.000 0.207 492 L C 1.030 177.895 176.870 -0.008 0.000 1.072 492 L CA 1.424 56.261 54.840 -0.005 0.000 0.744 492 L CB -0.103 41.925 42.059 -0.051 0.000 0.895 492 L HN -0.133 nan 8.230 nan 0.000 0.433 493 E N -0.005 120.183 120.200 -0.020 0.000 2.220 493 E HA -0.016 4.334 4.350 0.000 0.000 0.272 493 E C 0.926 177.528 176.600 0.003 0.000 1.099 493 E CA 0.418 56.805 56.400 -0.023 0.000 0.907 493 E CB 1.132 30.803 29.700 -0.050 0.000 1.022 493 E HN 0.375 nan 8.360 nan 0.000 0.428 494 T N 4.695 119.248 114.554 -0.000 0.000 2.685 494 T HA -0.234 4.116 4.350 0.000 0.000 0.268 494 T C 1.748 176.450 174.700 0.004 0.000 1.034 494 T CA 1.642 63.745 62.100 0.005 0.000 1.149 494 T CB 0.010 68.879 68.868 0.000 0.000 0.860 494 T HN 0.438 nan 8.240 nan 0.000 0.449 495 R N 0.090 120.586 120.500 -0.005 0.000 2.073 495 R HA 0.105 4.445 4.340 0.000 0.000 0.229 495 R C 2.453 178.750 176.300 -0.005 0.000 1.120 495 R CA 0.852 56.946 56.100 -0.010 0.000 0.967 495 R CB -0.305 29.983 30.300 -0.020 0.000 0.862 495 R HN 0.362 nan 8.270 nan 0.000 0.436 496 L N -0.112 121.115 121.223 0.007 0.000 2.017 496 L HA -0.166 4.174 4.340 0.000 0.000 0.208 496 L C 2.761 179.657 176.870 0.044 0.000 1.073 496 L CA 1.385 56.244 54.840 0.032 0.000 0.745 496 L CB -0.415 41.704 42.059 0.100 0.000 0.894 496 L HN 0.228 nan 8.230 nan 0.000 0.432 497 R N 0.271 120.805 120.500 0.056 0.000 2.091 497 R HA -0.146 4.195 4.340 0.000 0.000 0.238 497 R C 1.121 177.438 176.300 0.027 0.000 1.136 497 R CA 0.981 57.116 56.100 0.058 0.000 0.959 497 R CB -0.045 30.290 30.300 0.059 0.000 0.856 497 R HN 0.299 nan 8.270 nan 0.000 0.437 501 V N 0.369 120.278 119.914 -0.008 0.000 2.407 501 V HA -0.202 3.918 4.120 0.000 0.000 0.248 501 V C 2.312 178.399 176.094 -0.012 0.000 1.055 501 V CA 2.653 64.950 62.300 -0.005 0.000 1.049 501 V CB -0.626 31.199 31.823 0.003 0.000 0.662 501 V HN 0.432 nan 8.190 nan 0.000 0.455 502 T N -0.540 114.006 114.554 -0.015 0.000 3.055 502 T HA 0.200 4.550 4.350 0.000 0.000 0.265 502 T C 1.424 176.110 174.700 -0.022 0.000 1.111 502 T CA 1.073 63.163 62.100 -0.017 0.000 1.118 502 T CB 0.054 68.912 68.868 -0.017 0.000 0.909 502 T HN 0.810 nan 8.240 nan 0.000 0.501 503 G N 1.867 110.650 108.800 -0.028 0.000 2.142 503 G HA2 -0.209 3.751 3.960 0.000 0.000 0.225 503 G HA3 -0.209 3.751 3.960 0.000 0.000 0.225 503 G C 0.590 175.467 174.900 -0.038 0.000 1.015 503 G CA 0.189 45.269 45.100 -0.033 0.000 0.716 503 G HN 0.511 nan 8.290 nan 0.000 0.508 504 E N -0.911 119.264 120.200 -0.041 0.000 2.371 504 E HA 0.132 4.482 4.350 0.000 0.000 0.194 504 E C 0.833 177.399 176.600 -0.057 0.000 1.012 504 E CA 0.398 56.771 56.400 -0.045 0.000 0.860 504 E CB 0.733 30.409 29.700 -0.041 0.000 0.811 504 E HN 0.478 nan 8.360 nan 0.000 0.502 505 I N 1.834 122.363 120.570 -0.068 0.000 2.436 505 I HA 0.188 4.358 4.170 0.000 0.000 0.289 505 I C -0.167 175.897 176.117 -0.088 0.000 1.010 505 I CA -0.751 60.496 61.300 -0.088 0.000 1.098 505 I CB 1.887 39.813 38.000 -0.123 0.000 1.266 505 I HN -0.254 nan 8.210 nan 0.000 0.434 506 K N 5.359 125.707 120.400 -0.087 0.000 2.276 506 K HA 0.503 4.823 4.320 0.000 0.000 0.285 506 K C -0.734 175.807 176.600 -0.097 0.000 1.062 506 K CA -0.464 55.773 56.287 -0.083 0.000 0.918 506 K CB 1.692 34.144 32.500 -0.081 0.000 1.055 506 K HN 0.261 nan 8.250 nan 0.000 0.477 507 V N 5.326 125.183 119.914 -0.095 0.000 2.435 507 V HA 0.374 4.495 4.120 0.000 0.000 0.290 507 V C 0.025 176.072 176.094 -0.079 0.000 1.030 507 V CA -0.796 61.440 62.300 -0.107 0.000 0.881 507 V CB 1.391 33.139 31.823 -0.125 0.000 0.983 507 V HN 0.637 nan 8.190 nan 0.000 0.445 508 I N 5.702 126.229 120.570 -0.072 0.000 2.359 508 I HA 0.402 4.572 4.170 0.000 0.000 0.284 508 I C -0.472 175.624 176.117 -0.035 0.000 1.018 508 I CA -0.266 61.004 61.300 -0.050 0.000 1.173 508 I CB 1.450 39.419 38.000 -0.052 0.000 1.326 508 I HN 0.438 nan 8.210 nan 0.000 0.462 509 L N 8.036 129.242 121.223 -0.029 0.000 2.265 509 L HA 0.553 4.893 4.340 0.000 0.000 0.289 509 L C -0.605 176.273 176.870 0.013 0.000 1.033 509 L CA -0.411 54.415 54.840 -0.023 0.000 0.814 509 L CB 0.719 42.753 42.059 -0.042 0.000 1.203 509 L HN 0.512 nan 8.230 nan 0.000 0.423 510 I N 5.096 125.691 120.570 0.041 0.000 2.312 510 I HA 0.216 4.386 4.170 0.000 0.000 0.290 510 I C -0.055 176.104 176.117 0.071 0.000 1.008 510 I CA -0.419 60.953 61.300 0.120 0.000 1.226 510 I CB 1.154 39.294 38.000 0.233 0.000 1.371 510 I HN 0.566 nan 8.210 nan 0.000 0.468 511 E N 5.696 125.937 120.200 0.068 0.000 2.152 511 E HA 0.199 4.549 4.350 0.000 0.000 0.285 511 E C -0.528 176.108 176.600 0.059 0.000 1.043 511 E CA -0.291 56.131 56.400 0.037 0.000 0.839 511 E CB 1.057 30.761 29.700 0.008 0.000 1.069 511 E HN 0.643 nan 8.360 nan 0.000 0.399 512 C N 2.758 122.088 119.300 0.050 0.000 2.741 512 C HA 0.257 4.717 4.460 0.000 0.000 0.267 512 C C -0.172 174.886 174.990 0.113 0.000 1.549 512 C CA -0.547 58.525 59.018 0.089 0.000 1.772 512 C CB -1.426 26.235 27.740 -0.132 0.000 2.962 512 C HN 0.646 nan 8.230 nan 0.000 0.514 513 S N -0.953 114.802 115.700 0.091 0.000 2.570 513 S HA 0.385 4.855 4.470 0.000 0.000 0.286 513 S C -1.555 173.088 174.600 0.072 0.000 1.143 513 S CA -0.412 57.840 58.200 0.088 0.000 0.921 513 S CB 0.892 64.149 63.200 0.095 0.000 1.108 513 S HN 0.165 nan 8.310 nan 0.000 0.456 514 E N 2.321 122.561 120.200 0.067 0.000 2.220 514 E HA 0.294 4.644 4.350 0.000 0.000 0.272 514 E C -0.446 176.208 176.600 0.089 0.000 1.099 514 E CA -0.233 56.208 56.400 0.068 0.000 0.907 514 E CB 0.257 29.990 29.700 0.054 0.000 1.022 514 E HN 0.647 nan 8.360 nan 0.000 0.428 515 L N 4.925 126.217 121.223 0.116 0.000 2.704 515 L HA 0.046 4.386 4.340 0.000 0.000 0.279 515 L C 0.511 177.469 176.870 0.148 0.000 1.147 515 L CA 0.090 55.017 54.840 0.144 0.000 0.994 515 L CB -0.177 41.989 42.059 0.178 0.000 1.332 515 L HN 0.306 nan 8.230 nan 0.000 0.471 516 R N 3.252 123.815 120.500 0.105 0.000 2.221 516 R HA 0.602 4.942 4.340 0.000 0.000 0.327 516 R C -0.195 176.154 176.300 0.082 0.000 1.033 516 R CA 0.197 56.343 56.100 0.077 0.000 0.887 516 R CB 1.029 31.364 30.300 0.058 0.000 1.057 516 R HN 0.670 nan 8.270 nan 0.000 0.455 517 G N 4.654 113.496 108.800 0.070 0.000 3.101 517 G HA2 -0.004 3.956 3.960 0.000 0.000 0.672 517 G HA3 -0.004 3.956 3.960 0.000 0.000 0.672 517 G C -0.607 174.347 174.900 0.091 0.000 1.331 517 G CA -0.567 44.574 45.100 0.069 0.000 0.925 517 G HN 0.561 nan 8.290 nan 0.000 0.596 521 Y N 3.160 123.472 120.300 0.020 0.000 2.081 521 Y HA -0.157 4.393 4.550 0.000 0.000 0.280 521 Y C 2.268 178.146 175.900 -0.037 0.000 1.163 521 Y CA 2.315 60.410 58.100 -0.007 0.000 1.135 521 Y CB -0.022 38.436 38.460 -0.002 0.000 0.970 521 Y HN 0.064 nan 8.280 nan 0.000 0.498 522 Q N 0.266 120.180 119.800 0.191 0.000 2.167 522 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 522 Q C 2.196 178.163 176.000 -0.055 0.000 0.970 522 Q CA 1.709 57.558 55.803 0.076 0.000 0.855 522 Q CB -0.354 28.454 28.738 0.117 0.000 0.911 522 Q HN 0.675 nan 8.270 nan 0.000 0.438 523 E N -0.136 120.048 120.200 -0.027 0.000 2.047 523 E HA -0.117 4.233 4.350 0.000 0.000 0.191 523 E C 2.078 178.524 176.600 -0.257 0.000 0.987 523 E CA 1.016 57.381 56.400 -0.059 0.000 0.799 523 E CB 0.254 30.007 29.700 0.087 0.000 0.752 523 E HN 0.070 nan 8.360 nan 0.000 0.449 524 V N 1.636 121.387 119.914 -0.272 0.000 2.343 524 V HA -0.223 3.897 4.120 0.000 0.000 0.247 524 V C 2.212 178.035 176.094 -0.453 0.000 1.051 524 V CA 1.571 63.630 62.300 -0.402 0.000 1.036 524 V CB -0.415 31.229 31.823 -0.299 0.000 0.654 524 V HN 0.231 nan 8.190 nan 0.000 0.451 525 E N 0.364 120.278 120.200 -0.476 0.000 2.085 525 E HA -0.206 4.144 4.350 0.000 0.000 0.194 525 E C 2.368 178.574 176.600 -0.658 0.000 0.994 525 E CA 1.570 57.623 56.400 -0.580 0.000 0.801 525 E CB -0.422 28.987 29.700 -0.486 0.000 0.743 525 E HN 0.584 nan 8.360 nan 0.000 0.453 526 A N 1.098 123.676 122.820 -0.403 0.000 1.930 526 A HA -0.144 4.176 4.320 0.000 0.000 0.217 526 A C 2.234 179.666 177.584 -0.254 0.000 1.175 526 A CA 1.152 53.034 52.037 -0.257 0.000 0.627 526 A CB -0.500 18.429 19.000 -0.120 0.000 0.815 526 A HN 0.252 nan 8.150 nan 0.000 0.443 527 L N -0.073 120.918 121.223 -0.385 0.000 2.017 527 L HA -0.132 4.208 4.340 0.000 0.000 0.208 527 L C 2.150 178.871 176.870 -0.248 0.000 1.073 527 L CA 2.322 56.924 54.840 -0.397 0.000 0.745 527 L CB -0.519 41.104 42.059 -0.726 0.000 0.894 527 L HN 0.327 nan 8.230 nan 0.000 0.432 528 K N -1.128 119.102 120.400 -0.284 0.000 2.057 528 K HA -0.181 4.139 4.320 0.000 0.000 0.207 528 K C 1.955 178.537 176.600 -0.030 0.000 1.049 528 K CA 1.936 58.118 56.287 -0.175 0.000 0.931 528 K CB -0.471 31.899 32.500 -0.216 0.000 0.714 528 K HN 0.595 nan 8.250 nan 0.000 0.440 529 H N -0.416 118.596 119.070 -0.097 0.000 2.561 529 H HA -0.047 4.509 4.556 0.000 0.000 0.278 529 H C 1.805 177.102 175.328 -0.052 0.000 1.014 529 H CA 1.100 57.109 56.048 -0.064 0.000 1.211 529 H CB 0.150 29.879 29.762 -0.055 0.000 1.365 529 H HN 0.331 nan 8.280 nan 0.000 0.594 530 T N -1.492 113.092 114.554 0.051 0.000 3.060 530 T HA 0.169 4.519 4.350 0.000 0.000 0.249 530 T C 0.566 175.270 174.700 0.007 0.000 1.079 530 T CA -0.118 61.997 62.100 0.025 0.000 1.013 530 T CB 0.013 68.891 68.868 0.017 0.000 0.975 530 T HN 0.087 nan 8.240 nan 0.000 0.518 531 I N 1.949 122.517 120.570 -0.005 0.000 2.328 531 I HA 0.390 4.560 4.170 0.000 0.000 0.287 531 I C 1.258 177.365 176.117 -0.016 0.000 1.012 531 I CA -0.853 60.434 61.300 -0.023 0.000 1.195 531 I CB 1.885 39.857 38.000 -0.047 0.000 1.350 531 I HN 0.014 nan 8.210 nan 0.000 0.464 532 K N 6.140 126.528 120.400 -0.019 0.000 2.007 532 K HA 0.083 4.403 4.320 0.000 0.000 0.206 532 K C 0.646 177.233 176.600 -0.021 0.000 1.047 532 K CA 1.143 57.419 56.287 -0.018 0.000 0.937 532 K CB 0.211 32.700 32.500 -0.019 0.000 0.718 532 K HN 0.520 nan 8.250 nan 0.000 0.438 533 L N 3.608 124.812 121.223 -0.031 0.000 2.449 533 L HA 0.266 4.606 4.340 0.000 0.000 0.255 533 L C -0.507 176.339 176.870 -0.041 0.000 1.167 533 L CA -0.467 54.353 54.840 -0.033 0.000 1.090 533 L CB 0.618 42.652 42.059 -0.041 0.000 1.385 533 L HN 0.246 nan 8.230 nan 0.000 0.411 534 L N 1.686 122.891 121.223 -0.031 0.000 2.346 534 L HA 0.659 4.999 4.340 0.000 0.000 0.274 534 L C -0.735 176.122 176.870 -0.021 0.000 1.007 534 L CA 0.095 54.914 54.840 -0.035 0.000 0.818 534 L CB 2.299 44.336 42.059 -0.037 0.000 1.284 534 L HN 0.285 nan 8.230 nan 0.000 0.424 535 T N 3.863 118.402 114.554 -0.024 0.000 2.928 535 T HA 0.599 4.949 4.350 0.000 0.000 0.296 535 T C -1.180 173.512 174.700 -0.013 0.000 1.000 535 T CA -0.307 61.789 62.100 -0.007 0.000 0.989 535 T CB 1.245 70.116 68.868 0.004 0.000 1.005 535 T HN 0.367 nan 8.240 nan 0.000 0.442 536 V N 6.736 126.646 119.914 -0.006 0.000 2.435 536 V HA 0.617 4.737 4.120 0.000 0.000 0.290 536 V C -0.177 175.924 176.094 0.012 0.000 1.030 536 V CA -0.746 61.552 62.300 -0.005 0.000 0.881 536 V CB 1.471 33.285 31.823 -0.015 0.000 0.983 536 V HN 0.804 nan 8.190 nan 0.000 0.445 537 I N 4.264 124.852 120.570 0.030 0.000 2.466 537 I HA 0.469 4.640 4.170 0.000 0.000 0.289 537 I C -0.206 175.984 176.117 0.122 0.000 1.026 537 I CA -0.888 60.448 61.300 0.059 0.000 1.078 537 I CB 1.984 39.990 38.000 0.010 0.000 1.249 537 I HN 0.364 nan 8.210 nan 0.000 0.429 538 K N 4.921 125.368 120.400 0.079 0.000 2.234 538 K HA 0.195 4.515 4.320 0.000 0.000 0.282 538 K C -1.417 175.141 176.600 -0.071 0.000 1.039 538 K CA -0.370 55.874 56.287 -0.072 0.000 0.928 538 K CB 1.265 33.598 32.500 -0.279 0.000 1.039 538 K HN 0.588 nan 8.250 nan 0.000 0.470 539 W N 5.089 126.159 121.300 -0.384 0.000 2.299 539 W HA 0.204 4.864 4.660 0.000 0.000 0.319 539 W C 0.212 176.386 176.519 -0.574 0.000 1.008 539 W CA -0.399 56.556 57.345 -0.649 0.000 1.384 539 W CB 0.371 29.299 29.460 -0.887 0.000 1.220 539 W HN 0.805 nan 8.180 nan 0.000 0.402 540 H N 3.308 121.950 119.070 -0.712 0.000 2.502 540 H HA 0.339 4.895 4.556 0.000 0.000 0.283 540 H C 1.347 176.114 175.328 -0.935 0.000 1.015 540 H CA 1.380 57.067 56.048 -0.602 0.000 1.298 540 H CB 0.258 29.776 29.762 -0.406 0.000 1.411 540 H HN 0.502 nan 8.280 nan 0.000 0.556 541 G N -1.543 106.214 108.800 -1.738 0.000 2.359 541 G HA2 -0.053 3.907 3.960 0.000 0.000 0.293 541 G HA3 -0.053 3.907 3.960 0.000 0.000 0.293 541 G C -2.084 172.025 174.900 -1.317 0.000 1.300 541 G CA -0.696 43.357 45.100 -1.744 0.000 0.888 541 G HN -0.204 nan 8.290 nan 0.000 0.541 542 P HA -0.173 nan 4.420 nan 0.000 0.218 542 P C 1.846 179.063 177.300 -0.139 0.000 1.152 542 P CA 1.714 64.747 63.100 -0.112 0.000 0.857 542 P CB 0.167 31.862 31.700 -0.008 0.000 0.787 543 K N -1.134 119.130 120.400 -0.227 0.000 2.152 543 K HA -0.110 4.211 4.320 0.000 0.000 0.206 543 K C 1.982 178.494 176.600 -0.147 0.000 1.048 543 K CA 1.122 57.319 56.287 -0.150 0.000 0.933 543 K CB -1.421 30.978 32.500 -0.169 0.000 0.721 543 K HN 0.259 nan 8.250 nan 0.000 0.447 544 C N 1.504 120.600 119.300 -0.340 0.000 2.456 544 C HA 0.026 4.486 4.460 0.000 0.000 0.279 544 C C 2.179 177.102 174.990 -0.113 0.000 1.427 544 C CA 0.117 58.928 59.018 -0.344 0.000 1.778 544 C CB -1.036 26.179 27.740 -0.874 0.000 1.842 544 C HN 0.445 nan 8.230 nan 0.000 0.531 545 N N 1.265 120.024 118.700 0.098 0.000 2.270 545 N HA -0.058 4.682 4.740 0.000 0.000 0.181 545 N C 0.851 176.729 175.510 0.613 0.000 1.016 545 N CA 0.502 53.859 53.050 0.512 0.000 0.870 545 N CB -0.303 38.464 38.487 0.467 0.000 0.979 545 N HN 0.614 nan 8.380 nan 0.000 0.431 546 K N 1.663 122.262 120.400 0.332 0.000 2.511 546 K HA -0.127 4.193 4.320 0.000 0.000 0.277 546 K C -0.019 176.793 176.600 0.353 0.000 1.025 546 K CA -0.184 56.259 56.287 0.260 0.000 1.112 546 K CB 0.221 32.814 32.500 0.155 0.000 0.859 546 K HN -0.057 nan 8.250 nan 0.000 0.485 547 L N 5.307 126.635 121.223 0.175 0.000 2.559 547 L HA -0.140 4.201 4.340 0.000 0.000 0.282 547 L C 0.088 177.049 176.870 0.150 0.000 1.232 547 L CA 1.563 56.422 54.840 0.032 0.000 0.885 547 L CB -0.396 41.589 42.059 -0.123 0.000 1.131 547 L HN 1.055 nan 8.230 nan 0.000 0.498 548 N N 0.740 119.562 118.700 0.203 0.000 2.776 548 N HA -0.208 4.533 4.740 0.000 0.000 0.250 548 N C -0.305 175.380 175.510 0.291 0.000 1.112 548 N CA 0.601 53.804 53.050 0.254 0.000 0.733 548 N CB -0.901 37.676 38.487 0.151 0.000 1.097 548 N HN 0.837 nan 8.380 nan 0.000 0.558 549 S N -0.443 115.505 115.700 0.413 0.000 2.624 549 S HA 0.271 4.742 4.470 0.000 0.000 0.263 549 S C 1.190 175.943 174.600 0.255 0.000 1.287 549 S CA -0.583 57.790 58.200 0.288 0.000 0.990 549 S CB 1.708 65.074 63.200 0.277 0.000 0.950 549 S HN 0.172 nan 8.310 nan 0.000 0.561 550 K N -0.515 119.983 120.400 0.164 0.000 2.152 550 K HA -0.078 4.242 4.320 0.000 0.000 0.206 550 K C 1.694 178.372 176.600 0.130 0.000 1.048 550 K CA 1.418 57.782 56.287 0.127 0.000 0.933 550 K CB -0.416 32.132 32.500 0.080 0.000 0.721 550 K HN 0.644 nan 8.250 nan 0.000 0.447 551 F N 0.155 120.104 119.950 -0.003 0.000 2.069 551 F HA -0.228 4.299 4.527 0.000 0.000 0.298 551 F C 1.693 177.470 175.800 -0.040 0.000 1.113 551 F CA 1.598 59.542 58.000 -0.095 0.000 1.214 551 F CB -0.436 38.394 39.000 -0.283 0.000 0.978 551 F HN 0.071 nan 8.300 nan 0.000 0.474 552 W N 0.965 122.401 121.300 0.226 0.000 2.363 552 W HA -0.139 4.521 4.660 0.000 0.000 0.296 552 W C 2.481 179.034 176.519 0.057 0.000 1.212 552 W CA 1.103 58.548 57.345 0.166 0.000 1.260 552 W CB -0.330 29.348 29.460 0.362 0.000 1.131 552 W HN -0.093 nan 8.180 nan 0.000 0.530 553 K N 0.078 120.661 120.400 0.306 0.000 2.057 553 K HA -0.215 4.105 4.320 0.000 0.000 0.207 553 K C 2.006 178.680 176.600 0.123 0.000 1.049 553 K CA 1.546 57.958 56.287 0.209 0.000 0.931 553 K CB -0.334 32.269 32.500 0.171 0.000 0.714 553 K HN -0.082 nan 8.250 nan 0.000 0.440 554 R N 1.702 122.224 120.500 0.037 0.000 2.073 554 R HA -0.127 4.213 4.340 0.000 0.000 0.234 554 R C 2.074 178.365 176.300 -0.016 0.000 1.134 554 R CA 1.245 57.350 56.100 0.008 0.000 0.952 554 R CB -0.848 29.409 30.300 -0.073 0.000 0.850 554 R HN 0.155 nan 8.270 nan 0.000 0.433 555 L N 0.989 122.107 121.223 -0.174 0.000 2.046 555 L HA -0.100 4.240 4.340 0.000 0.000 0.208 555 L C 2.379 179.202 176.870 -0.078 0.000 1.077 555 L CA 2.160 56.901 54.840 -0.165 0.000 0.747 555 L CB -0.967 40.956 42.059 -0.227 0.000 0.896 555 L HN 0.494 nan 8.230 nan 0.000 0.432 556 Q N -1.672 118.096 119.800 -0.052 0.000 2.096 556 Q HA -0.312 4.028 4.340 0.000 0.000 0.204 556 Q C 2.327 178.329 176.000 0.004 0.000 0.982 556 Q CA 2.319 58.060 55.803 -0.103 0.000 0.850 556 Q CB -0.509 28.147 28.738 -0.137 0.000 0.901 556 Q HN 0.673 nan 8.270 nan 0.000 0.422 557 Y N 1.419 121.709 120.300 -0.017 0.000 2.181 557 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 557 Y C 0.824 176.715 175.900 -0.014 0.000 1.146 557 Y CA 1.166 59.268 58.100 0.004 0.000 1.164 557 Y CB 0.009 38.470 38.460 0.002 0.000 0.982 557 Y HN 0.062 nan 8.280 nan 0.000 0.515 561 F N 0.000 119.981 119.950 0.051 0.000 2.286 561 F HA 0.000 4.527 4.527 0.000 0.000 0.279 561 F CA 0.000 58.042 58.000 0.070 0.000 1.383 561 F CB 0.000 39.077 39.000 0.129 0.000 1.145 561 F HN 0.000 nan 8.300 nan 0.000 0.574