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 3pmi_1_D DATA FIRST_RESID 410 DATA SEQUENCE FEVGXLVWHK HKKYPFWPAV VKSVRQRDKK ASVLYIEGHX NPKXKGFTVS DATA SEQUENCE LKSLKHFDCK EKQTLLNQAR EDFNQDIGWC VSLITDYRVR LGCGSFAGSF DATA SEQUENCE LEYYAADISY PVRKSIQQDV 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 410 F HA 0.000 nan 4.527 nan 0.000 0.279 410 F C 0.000 175.828 175.800 0.047 0.000 0.967 410 F CA 0.000 58.063 58.000 0.104 0.000 1.383 410 F CB 0.000 38.960 39.000 -0.066 0.000 1.145 411 E N 0.893 121.119 120.200 0.043 0.000 2.393 411 E HA 0.819 5.169 4.350 -0.000 0.000 0.273 411 E C -0.484 176.120 176.600 0.006 0.000 0.918 411 E CA -0.438 55.975 56.400 0.022 0.000 0.773 411 E CB 1.659 31.380 29.700 0.035 0.000 1.275 411 E HN 2.154 nan 8.360 nan 0.000 0.451 412 V N 1.737 121.649 119.914 -0.004 0.000 2.726 412 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 412 V C 1.382 177.480 176.094 0.006 0.000 1.115 412 V CA 1.742 64.035 62.300 -0.012 0.000 1.264 412 V CB -0.508 31.311 31.823 -0.008 0.000 0.867 412 V HN 1.994 nan 8.190 nan 0.000 0.498 416 V N -2.173 117.673 119.914 -0.114 0.000 3.160 416 V HA 0.711 4.831 4.120 -0.000 0.000 0.310 416 V C -1.783 174.319 176.094 0.013 0.000 1.181 416 V CA -0.801 61.509 62.300 0.017 0.000 1.047 416 V CB 2.390 34.211 31.823 -0.004 0.000 1.068 416 V HN 0.706 nan 8.190 nan 0.000 0.441 417 W N 0.547 121.979 121.300 0.220 0.000 2.520 417 W HA 0.767 5.427 4.660 -0.000 0.000 0.323 417 W C -0.070 176.740 176.519 0.485 0.000 1.062 417 W CA -0.048 57.504 57.345 0.345 0.000 1.215 417 W CB 0.980 30.583 29.460 0.239 0.000 1.340 417 W HN 0.916 nan 8.180 nan 0.000 0.516 418 H N 2.566 122.077 119.070 0.735 0.000 2.768 418 H HA 0.429 4.985 4.556 -0.000 0.000 0.371 418 H C -1.397 174.281 175.328 0.584 0.000 1.151 418 H CA -1.018 55.398 56.048 0.612 0.000 1.165 418 H CB 2.268 32.244 29.762 0.356 0.000 1.722 418 H HN 0.547 nan 8.280 nan 0.000 0.543 419 K N 3.735 123.827 120.400 -0.513 0.000 2.345 419 K HA 0.276 4.596 4.320 -0.000 0.000 0.255 419 K C -0.962 175.359 176.600 -0.465 0.000 0.934 419 K CA -0.643 55.286 56.287 -0.597 0.000 0.801 419 K CB 1.259 32.827 32.500 -1.552 0.000 1.137 419 K HN 0.606 nan 8.250 nan 0.000 0.424 420 H N 1.484 120.473 119.070 -0.134 0.000 2.544 420 H HA 0.187 4.742 4.556 -0.000 0.000 0.365 420 H C -0.050 175.265 175.328 -0.021 0.000 1.268 420 H CA -0.148 55.905 56.048 0.008 0.000 1.400 420 H CB 1.206 31.075 29.762 0.178 0.000 1.538 420 H HN 0.733 nan 8.280 nan 0.000 0.597 421 K N 1.747 122.210 120.400 0.106 0.000 2.447 421 K HA -0.013 4.307 4.320 -0.000 0.000 0.281 421 K C 0.750 177.365 176.600 0.024 0.000 1.031 421 K CA -0.232 56.076 56.287 0.035 0.000 1.019 421 K CB -0.222 32.294 32.500 0.027 0.000 0.918 421 K HN 0.671 nan 8.250 nan 0.000 0.476 422 K N -1.254 119.103 120.400 -0.071 0.000 3.512 422 K HA -0.139 4.181 4.320 -0.000 0.000 0.309 422 K C -1.041 175.329 176.600 -0.383 0.000 1.350 422 K CA 1.341 57.504 56.287 -0.207 0.000 0.960 422 K CB -2.680 29.664 32.500 -0.260 0.000 1.290 422 K HN 0.785 nan 8.250 nan 0.000 0.454 423 Y N 0.421 120.724 120.300 0.005 0.000 2.509 423 Y HA 0.449 4.999 4.550 -0.000 0.000 0.341 423 Y C -1.883 174.026 175.900 0.015 0.000 1.038 423 Y CA -2.498 55.599 58.100 -0.004 0.000 1.089 423 Y CB 1.235 39.608 38.460 -0.145 0.000 1.241 423 Y HN -0.187 nan 8.280 nan 0.000 0.468 424 P HA 0.062 nan 4.420 nan 0.000 0.272 424 P C -0.783 176.701 177.300 0.307 0.000 1.240 424 P CA -0.315 62.953 63.100 0.281 0.000 0.791 424 P CB 0.490 32.440 31.700 0.416 0.000 0.978 425 F N 0.326 120.457 119.950 0.301 0.000 2.608 425 F HA 0.087 4.614 4.527 0.000 0.000 0.380 425 F C 0.951 177.218 175.800 0.778 0.000 1.083 425 F CA 0.972 59.231 58.000 0.431 0.000 1.266 425 F CB 0.083 39.216 39.000 0.221 0.000 1.076 425 F HN 0.228 nan 8.300 nan 0.000 0.574 426 W N 5.964 127.735 121.300 0.785 0.000 2.936 426 W HA 0.350 5.010 4.660 0.000 0.000 0.338 426 W C -2.793 173.971 176.519 0.407 0.000 1.121 426 W CA -2.407 55.270 57.345 0.553 0.000 1.209 426 W CB 2.420 31.986 29.460 0.176 0.000 1.420 426 W HN 0.236 nan 8.180 nan 0.000 0.516 427 P HA 0.379 nan 4.420 nan 0.000 0.279 427 P C -0.992 176.338 177.300 0.050 0.000 1.239 427 P CA 0.194 63.089 63.100 -0.342 0.000 0.789 427 P CB 1.461 32.709 31.700 -0.753 0.000 0.933 428 A N 2.091 124.841 122.820 -0.117 0.000 2.593 428 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 428 A C -1.475 175.947 177.584 -0.271 0.000 1.126 428 A CA -0.724 51.225 52.037 -0.146 0.000 0.695 428 A CB 1.502 20.362 19.000 -0.234 0.000 1.290 428 A HN 0.395 nan 8.150 nan 0.000 0.414 429 V N 0.660 120.418 119.914 -0.260 0.000 2.656 429 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 429 V C -0.685 175.291 176.094 -0.196 0.000 1.051 429 V CA -0.565 61.596 62.300 -0.231 0.000 0.893 429 V CB 1.944 33.637 31.823 -0.217 0.000 0.999 429 V HN 0.850 nan 8.190 nan 0.000 0.426 430 V N 7.920 127.739 119.914 -0.158 0.000 2.446 430 V HA 0.199 4.319 4.120 -0.000 0.000 0.276 430 V C 1.249 177.271 176.094 -0.120 0.000 1.030 430 V CA 0.123 62.330 62.300 -0.155 0.000 1.033 430 V CB 0.563 32.320 31.823 -0.109 0.000 0.993 430 V HN 0.938 nan 8.190 nan 0.000 0.477 431 K N 2.453 122.765 120.400 -0.147 0.000 2.067 431 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 431 K C 0.297 176.851 176.600 -0.077 0.000 1.048 431 K CA 0.968 57.194 56.287 -0.101 0.000 0.954 431 K CB 0.235 32.669 32.500 -0.109 0.000 0.737 431 K HN 0.731 nan 8.250 nan 0.000 0.444 432 S N 0.511 116.155 115.700 -0.092 0.000 2.614 432 S HA 0.236 4.706 4.470 -0.000 0.000 0.275 432 S C -0.916 173.643 174.600 -0.067 0.000 1.161 432 S CA -0.932 57.230 58.200 -0.064 0.000 0.969 432 S CB 2.340 65.508 63.200 -0.053 0.000 1.059 432 S HN -0.031 nan 8.310 nan 0.000 0.482 433 V N 2.265 122.151 119.914 -0.047 0.000 2.481 433 V HA 0.839 4.959 4.120 -0.000 0.000 0.286 433 V C 0.357 176.435 176.094 -0.027 0.000 1.042 433 V CA -0.227 62.049 62.300 -0.040 0.000 0.928 433 V CB 1.266 33.073 31.823 -0.028 0.000 0.986 433 V HN 1.118 nan 8.190 nan 0.000 0.462 434 R N 4.616 125.101 120.500 -0.025 0.000 2.835 434 R HA 0.365 4.705 4.340 -0.000 0.000 0.290 434 R C 0.637 176.932 176.300 -0.008 0.000 1.410 434 R CA -0.338 55.753 56.100 -0.015 0.000 1.590 434 R CB 0.139 30.429 30.300 -0.017 0.000 1.288 434 R HN 0.825 nan 8.270 nan 0.000 0.637 435 Q N 0.591 120.389 119.800 -0.004 0.000 2.173 435 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 435 Q C 2.695 178.697 176.000 0.005 0.000 0.989 435 Q CA 2.574 58.378 55.803 0.003 0.000 0.872 435 Q CB -0.297 28.445 28.738 0.007 0.000 0.909 435 Q HN 0.803 nan 8.270 nan 0.000 0.420 436 R N 2.016 122.517 120.500 0.003 0.000 2.127 436 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 436 R C 1.304 177.607 176.300 0.005 0.000 1.134 436 R CA 1.903 58.006 56.100 0.005 0.000 0.975 436 R CB -1.064 29.238 30.300 0.003 0.000 0.865 436 R HN 0.666 nan 8.270 nan 0.000 0.447 437 D N -2.230 118.172 120.400 0.003 0.000 2.402 437 D HA 0.142 4.782 4.640 -0.000 0.000 0.216 437 D C 0.289 176.593 176.300 0.006 0.000 1.128 437 D CA 0.463 54.466 54.000 0.005 0.000 0.833 437 D CB -0.110 40.692 40.800 0.003 0.000 0.971 437 D HN 0.530 nan 8.370 nan 0.000 0.503 438 K N 0.902 121.306 120.400 0.006 0.000 3.419 438 K HA -0.251 4.069 4.320 -0.000 0.000 0.272 438 K C -0.209 176.393 176.600 0.004 0.000 0.973 438 K CA 1.412 57.704 56.287 0.008 0.000 0.749 438 K CB -2.791 29.717 32.500 0.015 0.000 1.403 438 K HN 0.566 nan 8.250 nan 0.000 0.456 439 K N -1.507 118.888 120.400 -0.007 0.000 2.439 439 K HA 0.937 5.257 4.320 -0.000 0.000 0.260 439 K C -0.630 175.944 176.600 -0.042 0.000 1.032 439 K CA -0.522 55.754 56.287 -0.018 0.000 0.882 439 K CB 2.515 35.006 32.500 -0.015 0.000 1.420 439 K HN 1.015 nan 8.250 nan 0.000 0.455 440 A N 0.360 123.137 122.820 -0.072 0.000 2.589 440 A HA 0.488 4.808 4.320 -0.000 0.000 0.296 440 A C -1.451 176.027 177.584 -0.177 0.000 1.062 440 A CA -0.547 51.421 52.037 -0.115 0.000 0.686 440 A CB 1.856 20.779 19.000 -0.129 0.000 1.282 440 A HN 0.384 nan 8.150 nan 0.000 0.404 441 S N 0.415 116.003 115.700 -0.186 0.000 2.475 441 S HA 0.657 5.127 4.470 -0.000 0.000 0.281 441 S C -0.647 173.724 174.600 -0.383 0.000 1.198 441 S CA -0.293 57.751 58.200 -0.260 0.000 1.063 441 S CB 0.488 63.590 63.200 -0.163 0.000 0.972 441 S HN 1.101 nan 8.310 nan 0.000 0.486 442 V N 5.439 124.938 119.914 -0.693 0.000 3.040 442 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 442 V C -0.936 174.598 176.094 -0.934 0.000 1.115 442 V CA -0.818 61.011 62.300 -0.785 0.000 0.998 442 V CB 2.190 33.516 31.823 -0.827 0.000 1.042 442 V HN 0.840 nan 8.190 nan 0.000 0.433 443 L N 3.020 123.917 121.223 -0.544 0.000 2.470 443 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 443 L C -1.429 175.352 176.870 -0.147 0.000 0.964 443 L CA -0.339 54.342 54.840 -0.266 0.000 0.839 443 L CB 1.789 43.776 42.059 -0.121 0.000 1.276 443 L HN 0.589 nan 8.230 nan 0.000 0.403 444 Y N 4.557 124.932 120.300 0.125 0.000 2.457 444 Y HA 0.274 4.824 4.550 -0.000 0.000 0.341 444 Y C 0.398 176.347 175.900 0.080 0.000 1.240 444 Y CA 0.287 58.471 58.100 0.141 0.000 1.437 444 Y CB 0.680 39.224 38.460 0.139 0.000 1.328 444 Y HN 0.381 nan 8.280 nan 0.000 0.588 445 I N 3.908 124.686 120.570 0.347 0.000 2.412 445 I HA 0.194 4.364 4.170 -0.000 0.000 0.279 445 I C -0.064 176.269 176.117 0.360 0.000 1.063 445 I CA -0.344 61.068 61.300 0.187 0.000 1.193 445 I CB -0.063 37.876 38.000 -0.102 0.000 1.370 445 I HN 0.649 nan 8.210 nan 0.000 0.479 446 E N 3.972 124.346 120.200 0.291 0.000 2.390 446 E HA 0.490 4.840 4.350 -0.000 0.000 0.249 446 E C 0.757 177.511 176.600 0.256 0.000 0.981 446 E CA -0.697 55.898 56.400 0.326 0.000 0.860 446 E CB 1.157 30.955 29.700 0.164 0.000 1.278 446 E HN 0.329 nan 8.360 nan 0.000 0.416 447 G N -0.419 108.534 108.800 0.255 0.000 2.404 447 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 447 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 447 G C 0.749 175.515 174.900 -0.222 0.000 1.189 447 G CA 0.615 45.693 45.100 -0.035 0.000 0.789 447 G HN 0.509 nan 8.290 nan 0.000 0.533 451 P HA 0.062 nan 4.420 nan 0.000 0.223 451 P C 0.546 177.835 177.300 -0.019 0.000 1.151 451 P CA 1.022 64.077 63.100 -0.075 0.000 0.787 451 P CB 0.310 31.983 31.700 -0.046 0.000 0.788 455 G N 1.886 110.678 108.800 -0.013 0.000 2.588 455 G HA2 0.568 4.528 3.960 -0.000 0.000 0.281 455 G HA3 0.568 4.528 3.960 -0.000 0.000 0.281 455 G C -0.636 174.258 174.900 -0.010 0.000 1.236 455 G CA -0.706 44.365 45.100 -0.048 0.000 0.969 455 G HN 0.434 nan 8.290 nan 0.000 0.504 456 F N -2.159 117.733 119.950 -0.097 0.000 2.522 456 F HA 0.672 5.199 4.527 0.000 0.000 0.324 456 F C 0.099 175.831 175.800 -0.113 0.000 1.077 456 F CA -1.319 56.630 58.000 -0.085 0.000 0.944 456 F CB 1.034 39.995 39.000 -0.065 0.000 1.175 456 F HN 0.331 nan 8.300 nan 0.000 0.468 457 T N 3.196 117.793 114.554 0.071 0.000 2.851 457 T HA 0.520 4.870 4.350 -0.000 0.000 0.298 457 T C -0.012 174.705 174.700 0.029 0.000 0.977 457 T CA -0.369 61.724 62.100 -0.012 0.000 1.126 457 T CB 0.797 69.675 68.868 0.017 0.000 0.916 457 T HN 0.793 nan 8.240 nan 0.000 0.529 458 V N 0.184 120.060 119.914 -0.064 0.000 3.130 458 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 458 V C 0.118 176.212 176.094 -0.001 0.000 1.158 458 V CA -1.248 61.044 62.300 -0.013 0.000 1.029 458 V CB 1.840 33.605 31.823 -0.096 0.000 1.057 458 V HN 0.752 nan 8.190 nan 0.000 0.436 459 S N 0.394 116.123 115.700 0.048 0.000 2.576 459 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 459 S C 0.672 175.298 174.600 0.043 0.000 1.339 459 S CA -0.061 58.165 58.200 0.044 0.000 1.039 459 S CB 0.837 64.074 63.200 0.062 0.000 0.902 459 S HN 1.040 nan 8.310 nan 0.000 0.516 460 L N 4.735 125.973 121.223 0.025 0.000 2.217 460 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 460 L C 2.543 179.437 176.870 0.040 0.000 1.107 460 L CA 2.350 57.200 54.840 0.016 0.000 0.783 460 L CB -1.120 40.942 42.059 0.005 0.000 0.919 460 L HN 0.831 nan 8.230 nan 0.000 0.442 461 K N -0.834 119.598 120.400 0.054 0.000 2.486 461 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 461 K C 1.938 178.595 176.600 0.095 0.000 1.033 461 K CA 1.006 57.331 56.287 0.063 0.000 1.004 461 K CB -1.091 31.442 32.500 0.054 0.000 0.798 461 K HN 0.649 nan 8.250 nan 0.000 0.495 462 S N -0.584 115.194 115.700 0.129 0.000 2.556 462 S HA 0.318 4.788 4.470 -0.000 0.000 0.216 462 S C 0.526 175.296 174.600 0.284 0.000 0.970 462 S CA -0.608 57.711 58.200 0.198 0.000 0.912 462 S CB -0.444 62.883 63.200 0.213 0.000 0.790 462 S HN 0.381 nan 8.310 nan 0.000 0.504 463 L N 0.996 122.340 121.223 0.201 0.000 2.358 463 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 463 L C -0.190 176.746 176.870 0.110 0.000 1.032 463 L CA -0.892 54.064 54.840 0.192 0.000 0.805 463 L CB 1.498 43.601 42.059 0.073 0.000 1.253 463 L HN 0.095 nan 8.230 nan 0.000 0.452 464 K N 0.010 120.484 120.400 0.123 0.000 2.498 464 K HA 0.411 4.731 4.320 -0.000 0.000 0.254 464 K C -1.214 175.471 176.600 0.142 0.000 0.933 464 K CA -0.934 55.406 56.287 0.089 0.000 0.806 464 K CB 2.103 34.617 32.500 0.024 0.000 1.301 464 K HN 0.483 nan 8.250 nan 0.000 0.432 465 H N 1.951 121.118 119.070 0.163 0.000 2.848 465 H HA -0.042 4.514 4.556 -0.000 0.000 0.341 465 H C 0.933 176.439 175.328 0.296 0.000 1.060 465 H CA 0.441 56.596 56.048 0.179 0.000 1.444 465 H CB 0.524 30.352 29.762 0.111 0.000 1.446 465 H HN 0.608 nan 8.280 nan 0.000 0.583 466 F N 2.883 122.952 119.950 0.200 0.000 2.184 466 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 466 F C 0.881 176.872 175.800 0.318 0.000 1.076 466 F CA 1.848 59.928 58.000 0.132 0.000 1.295 466 F CB -0.032 38.891 39.000 -0.129 0.000 1.026 466 F HN 0.554 nan 8.300 nan 0.000 0.494 467 D N -0.530 119.961 120.400 0.152 0.000 2.340 467 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 467 D C 0.822 177.122 176.300 -0.001 0.000 1.081 467 D CA 0.461 54.457 54.000 -0.006 0.000 0.842 467 D CB -0.535 40.297 40.800 0.052 0.000 0.934 467 D HN 0.315 nan 8.370 nan 0.000 0.511 468 C N -0.217 119.115 119.300 0.055 0.000 2.812 468 C HA 0.337 4.797 4.460 -0.000 0.000 0.395 468 C C 2.402 177.351 174.990 -0.069 0.000 1.256 468 C CA -0.092 58.929 59.018 0.004 0.000 1.962 468 C CB 0.181 27.929 27.740 0.013 0.000 2.701 468 C HN 0.410 nan 8.230 nan 0.000 0.702 469 K N 0.933 121.290 120.400 -0.072 0.000 2.034 469 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 469 K C 1.519 178.045 176.600 -0.123 0.000 1.051 469 K CA 2.600 58.836 56.287 -0.085 0.000 0.931 469 K CB -1.279 31.179 32.500 -0.070 0.000 0.715 469 K HN 0.960 nan 8.250 nan 0.000 0.446 470 E N 0.357 120.456 120.200 -0.168 0.000 2.526 470 E HA 0.120 4.470 4.350 -0.000 0.000 0.198 470 E C 2.048 178.466 176.600 -0.303 0.000 1.091 470 E CA 0.848 57.115 56.400 -0.223 0.000 0.880 470 E CB -0.591 28.951 29.700 -0.263 0.000 0.873 470 E HN 0.651 nan 8.360 nan 0.000 0.527 471 K N 1.142 121.381 120.400 -0.270 0.000 2.089 471 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 471 K C 2.038 178.481 176.600 -0.262 0.000 1.048 471 K CA 1.830 57.940 56.287 -0.296 0.000 0.926 471 K CB -0.879 31.502 32.500 -0.197 0.000 0.714 471 K HN 0.126 nan 8.250 nan 0.000 0.448 472 Q N -0.358 119.337 119.800 -0.176 0.000 2.119 472 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 472 Q C 2.467 178.385 176.000 -0.137 0.000 0.972 472 Q CA 2.156 57.887 55.803 -0.120 0.000 0.847 472 Q CB -0.312 28.378 28.738 -0.080 0.000 0.903 472 Q HN 0.860 nan 8.270 nan 0.000 0.433 473 T N -1.726 112.724 114.554 -0.174 0.000 3.055 473 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 473 T C 1.896 176.475 174.700 -0.202 0.000 1.111 473 T CA 0.297 62.306 62.100 -0.151 0.000 1.118 473 T CB -0.022 68.769 68.868 -0.128 0.000 0.909 473 T HN 0.128 nan 8.240 nan 0.000 0.501 474 L N -0.156 120.842 121.223 -0.375 0.000 2.127 474 L HA 0.218 4.558 4.340 -0.000 0.000 0.203 474 L C 2.717 179.368 176.870 -0.364 0.000 1.080 474 L CA 0.615 55.126 54.840 -0.549 0.000 0.768 474 L CB -0.417 40.866 42.059 -1.294 0.000 0.924 474 L HN 0.249 nan 8.230 nan 0.000 0.444 475 L N 0.045 121.127 121.223 -0.235 0.000 2.012 475 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 475 L C 2.146 179.030 176.870 0.023 0.000 1.073 475 L CA 1.948 56.814 54.840 0.044 0.000 0.748 475 L CB -0.632 41.472 42.059 0.075 0.000 0.891 475 L HN 0.402 nan 8.230 nan 0.000 0.431 476 N N -1.034 117.653 118.700 -0.021 0.000 2.166 476 N HA -0.262 4.478 4.740 -0.000 0.000 0.186 476 N C 1.828 177.353 175.510 0.026 0.000 1.019 476 N CA 0.848 53.898 53.050 -0.000 0.000 0.856 476 N CB -0.059 38.416 38.487 -0.020 0.000 0.993 476 N HN 0.236 nan 8.380 nan 0.000 0.426 477 Q N 1.361 121.172 119.800 0.018 0.000 2.020 477 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 477 Q C 1.949 178.043 176.000 0.157 0.000 0.982 477 Q CA 1.876 57.720 55.803 0.068 0.000 0.838 477 Q CB -0.515 28.256 28.738 0.055 0.000 0.899 477 Q HN 0.363 nan 8.270 nan 0.000 0.423 478 A N 0.328 123.262 122.820 0.189 0.000 1.972 478 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 478 A C 2.062 179.825 177.584 0.298 0.000 1.169 478 A CA 1.451 53.677 52.037 0.315 0.000 0.635 478 A CB -0.483 18.640 19.000 0.205 0.000 0.810 478 A HN 0.390 nan 8.150 nan 0.000 0.446 479 R N -0.484 120.112 120.500 0.160 0.000 2.285 479 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 479 R C 1.834 178.188 176.300 0.090 0.000 1.068 479 R CA 0.933 57.100 56.100 0.112 0.000 1.004 479 R CB -0.138 30.197 30.300 0.059 0.000 0.873 479 R HN 0.699 nan 8.270 nan 0.000 0.467 480 E N 0.426 120.687 120.200 0.102 0.000 2.007 480 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 480 E C 1.104 177.695 176.600 -0.016 0.000 0.999 480 E CA 1.284 57.711 56.400 0.044 0.000 0.811 480 E CB 0.127 29.858 29.700 0.051 0.000 0.762 480 E HN 0.281 nan 8.360 nan 0.000 0.450 481 D N -1.047 119.325 120.400 -0.046 0.000 2.338 481 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 481 D C 0.339 176.327 176.300 -0.520 0.000 0.997 481 D CA 0.549 54.325 54.000 -0.372 0.000 0.880 481 D CB 0.349 40.761 40.800 -0.647 0.000 0.980 481 D HN 0.090 nan 8.370 nan 0.000 0.509 482 F N 0.850 120.877 119.950 0.129 0.000 2.928 482 F HA 0.220 4.747 4.527 -0.000 0.000 0.337 482 F C 1.400 177.250 175.800 0.083 0.000 1.259 482 F CA -0.704 57.389 58.000 0.156 0.000 1.267 482 F CB -0.107 39.122 39.000 0.381 0.000 0.986 482 F HN -0.282 nan 8.300 nan 0.000 0.507 483 N N 0.939 119.695 118.700 0.094 0.000 2.021 483 N HA -0.248 4.492 4.740 -0.000 0.000 0.198 483 N C 1.952 177.413 175.510 -0.082 0.000 1.041 483 N CA 2.028 55.089 53.050 0.018 0.000 0.862 483 N CB 0.009 38.486 38.487 -0.018 0.000 1.048 483 N HN 0.391 nan 8.380 nan 0.000 0.427 484 Q N -0.191 119.486 119.800 -0.205 0.000 2.029 484 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 484 Q C 1.470 176.981 176.000 -0.814 0.000 0.999 484 Q CA 1.966 57.440 55.803 -0.547 0.000 0.857 484 Q CB -0.373 27.967 28.738 -0.664 0.000 0.926 484 Q HN 0.617 nan 8.270 nan 0.000 0.415 485 D N 0.179 120.309 120.400 -0.451 0.000 2.117 485 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 485 D C 1.929 178.355 176.300 0.210 0.000 0.987 485 D CA 0.887 54.841 54.000 -0.077 0.000 0.829 485 D CB -0.164 40.854 40.800 0.363 0.000 0.961 485 D HN 0.188 nan 8.370 nan 0.000 0.460 486 I N 1.446 122.094 120.570 0.131 0.000 2.252 486 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 486 I C 2.326 178.422 176.117 -0.035 0.000 1.102 486 I CA 1.294 62.516 61.300 -0.131 0.000 1.385 486 I CB -0.556 37.293 38.000 -0.252 0.000 1.064 486 I HN -0.061 nan 8.210 nan 0.000 0.414 487 G N -0.055 108.726 108.800 -0.031 0.000 2.469 487 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 487 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 487 G C 1.316 176.318 174.900 0.170 0.000 1.136 487 G CA 0.837 45.952 45.100 0.024 0.000 0.759 487 G HN 0.436 nan 8.290 nan 0.000 0.562 488 W N -0.035 121.320 121.300 0.092 0.000 2.381 488 W HA 0.012 4.672 4.660 -0.000 0.000 0.301 488 W C 2.791 179.366 176.519 0.093 0.000 1.205 488 W CA -0.048 57.351 57.345 0.089 0.000 1.285 488 W CB -1.546 27.972 29.460 0.096 0.000 1.133 488 W HN 0.279 nan 8.180 nan 0.000 0.521 489 C N 0.168 119.665 119.300 0.328 0.000 2.393 489 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 489 C C 2.802 177.834 174.990 0.069 0.000 1.215 489 C CA 1.730 60.844 59.018 0.161 0.000 1.743 489 C CB -1.130 26.612 27.740 0.003 0.000 2.044 489 C HN 0.063 nan 8.230 nan 0.000 0.464 490 V N 0.597 120.544 119.914 0.056 0.000 2.332 490 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 490 V C 2.748 178.904 176.094 0.104 0.000 1.055 490 V CA 2.419 64.759 62.300 0.068 0.000 1.038 490 V CB -0.940 30.939 31.823 0.093 0.000 0.651 490 V HN 0.663 nan 8.190 nan 0.000 0.450 491 S N -0.183 115.606 115.700 0.148 0.000 2.359 491 S HA -0.206 4.263 4.470 -0.000 0.000 0.222 491 S C 1.890 176.594 174.600 0.175 0.000 1.038 491 S CA 1.946 60.240 58.200 0.157 0.000 1.051 491 S CB -0.399 62.912 63.200 0.185 0.000 0.944 491 S HN 0.463 nan 8.310 nan 0.000 0.433 492 L N 0.837 122.199 121.223 0.231 0.000 1.989 492 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 492 L C 2.275 179.324 176.870 0.298 0.000 1.071 492 L CA 1.323 56.377 54.840 0.357 0.000 0.749 492 L CB -0.569 41.796 42.059 0.510 0.000 0.890 492 L HN 0.327 nan 8.230 nan 0.000 0.431 493 I N -0.750 119.905 120.570 0.142 0.000 2.127 493 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 493 I C 2.537 178.675 176.117 0.035 0.000 1.075 493 I CA 1.795 63.084 61.300 -0.018 0.000 1.334 493 I CB -0.590 37.219 38.000 -0.318 0.000 1.040 493 I HN 0.305 nan 8.210 nan 0.000 0.405 494 T N -0.255 114.331 114.554 0.053 0.000 2.652 494 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 494 T C 1.585 176.304 174.700 0.031 0.000 1.039 494 T CA 1.979 64.111 62.100 0.054 0.000 1.153 494 T CB -0.432 68.480 68.868 0.074 0.000 0.863 494 T HN 0.371 nan 8.240 nan 0.000 0.428 495 D N 0.047 120.485 120.400 0.063 0.000 2.104 495 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 495 D C 1.873 178.145 176.300 -0.047 0.000 0.994 495 D CA 1.090 55.127 54.000 0.062 0.000 0.830 495 D CB -0.405 40.496 40.800 0.168 0.000 0.959 495 D HN 0.432 nan 8.370 nan 0.000 0.452 496 Y N 1.271 121.330 120.300 -0.401 0.000 2.151 496 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 496 Y C 2.212 177.971 175.900 -0.234 0.000 1.166 496 Y CA 1.935 59.604 58.100 -0.719 0.000 1.163 496 Y CB -0.339 37.634 38.460 -0.812 0.000 0.974 496 Y HN -0.077 nan 8.280 nan 0.000 0.511 497 R N -0.882 119.417 120.500 -0.336 0.000 2.090 497 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 497 R C 2.288 178.467 176.300 -0.201 0.000 1.110 497 R CA 1.284 57.182 56.100 -0.335 0.000 0.973 497 R CB -0.477 29.740 30.300 -0.140 0.000 0.869 497 R HN 0.266 nan 8.270 nan 0.000 0.440 498 V N 0.901 120.750 119.914 -0.109 0.000 2.343 498 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 498 V C 2.167 178.235 176.094 -0.044 0.000 1.051 498 V CA 1.786 64.056 62.300 -0.050 0.000 1.036 498 V CB -0.346 31.473 31.823 -0.006 0.000 0.654 498 V HN 0.275 nan 8.190 nan 0.000 0.451 499 R N -0.802 119.672 120.500 -0.044 0.000 2.073 499 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 499 R C 2.143 178.462 176.300 0.031 0.000 1.120 499 R CA 1.136 57.258 56.100 0.037 0.000 0.967 499 R CB -0.524 29.849 30.300 0.122 0.000 0.862 499 R HN 0.346 nan 8.270 nan 0.000 0.436 500 L N 0.430 121.584 121.223 -0.116 0.000 1.970 500 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 500 L C 2.196 179.021 176.870 -0.076 0.000 1.071 500 L CA 2.314 57.076 54.840 -0.130 0.000 0.751 500 L CB -1.222 40.576 42.059 -0.435 0.000 0.889 500 L HN 0.232 nan 8.230 nan 0.000 0.432 501 G N -1.549 107.191 108.800 -0.101 0.000 2.475 501 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 501 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 501 G C 1.549 176.435 174.900 -0.024 0.000 1.125 501 G CA 1.151 46.217 45.100 -0.056 0.000 0.755 501 G HN 0.569 nan 8.290 nan 0.000 0.565 502 C N -0.507 118.786 119.300 -0.011 0.000 2.475 502 C HA 0.423 4.883 4.460 -0.000 0.000 0.279 502 C C 2.282 177.280 174.990 0.014 0.000 1.322 502 C CA 0.637 59.660 59.018 0.007 0.000 1.734 502 C CB -0.780 26.973 27.740 0.020 0.000 2.005 502 C HN 0.902 nan 8.230 nan 0.000 0.495 503 G N 0.651 109.464 108.800 0.022 0.000 2.142 503 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 503 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 503 G C 0.680 175.610 174.900 0.051 0.000 1.015 503 G CA 0.628 45.743 45.100 0.026 0.000 0.716 503 G HN 0.541 nan 8.290 nan 0.000 0.508 504 S N -1.256 114.497 115.700 0.088 0.000 2.446 504 S HA 0.427 4.897 4.470 -0.000 0.000 0.225 504 S C 0.441 175.176 174.600 0.225 0.000 1.016 504 S CA 0.694 58.970 58.200 0.127 0.000 0.943 504 S CB 0.398 63.675 63.200 0.129 0.000 0.786 504 S HN 0.859 nan 8.310 nan 0.000 0.508 505 F N 1.325 121.305 119.950 0.050 0.000 2.556 505 F HA 0.663 5.190 4.527 -0.000 0.000 0.314 505 F C -1.120 174.725 175.800 0.075 0.000 1.106 505 F CA -1.381 56.672 58.000 0.088 0.000 0.911 505 F CB 1.539 40.641 39.000 0.170 0.000 1.190 505 F HN -0.053 nan 8.300 nan 0.000 0.448 506 A N 4.210 126.643 122.820 -0.646 0.000 2.709 506 A HA 0.797 5.117 4.320 -0.000 0.000 0.332 506 A C -0.331 176.888 177.584 -0.608 0.000 1.241 506 A CA 0.221 52.002 52.037 -0.428 0.000 0.782 506 A CB -0.087 18.774 19.000 -0.231 0.000 1.109 506 A HN 1.310 nan 8.150 nan 0.000 0.472 507 G N -0.032 108.525 108.800 -0.406 0.000 2.488 507 G HA2 0.579 4.539 3.960 -0.000 0.000 0.301 507 G HA3 0.579 4.539 3.960 -0.000 0.000 0.301 507 G C -0.269 174.843 174.900 0.354 0.000 1.339 507 G CA 0.175 45.214 45.100 -0.102 0.000 0.803 507 G HN 1.271 nan 8.290 nan 0.000 0.482 508 S N -0.873 114.998 115.700 0.285 0.000 2.614 508 S HA 0.418 4.888 4.470 -0.000 0.000 0.265 508 S C 1.249 175.899 174.600 0.083 0.000 1.303 508 S CA 0.157 58.494 58.200 0.228 0.000 1.000 508 S CB 1.014 64.290 63.200 0.126 0.000 0.935 508 S HN 1.163 nan 8.310 nan 0.000 0.551 509 F N 1.280 120.989 119.950 -0.403 0.000 2.120 509 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 509 F C 1.627 177.273 175.800 -0.258 0.000 1.095 509 F CA 1.737 59.206 58.000 -0.885 0.000 1.249 509 F CB -0.539 38.038 39.000 -0.704 0.000 0.995 509 F HN 0.560 nan 8.300 nan 0.000 0.480 510 L N -0.196 120.943 121.223 -0.140 0.000 2.217 510 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 510 L C 2.238 179.073 176.870 -0.059 0.000 1.107 510 L CA 1.153 55.916 54.840 -0.128 0.000 0.783 510 L CB -0.834 41.230 42.059 0.008 0.000 0.919 510 L HN 0.132 nan 8.230 nan 0.000 0.442 511 E N -0.286 119.937 120.200 0.037 0.000 2.077 511 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 511 E C 2.019 178.688 176.600 0.115 0.000 0.989 511 E CA 1.542 58.029 56.400 0.144 0.000 0.800 511 E CB -0.312 29.553 29.700 0.274 0.000 0.746 511 E HN 0.464 nan 8.360 nan 0.000 0.452 512 Y N 0.524 120.726 120.300 -0.164 0.000 2.069 512 Y HA -0.399 4.151 4.550 -0.000 0.000 0.278 512 Y C 2.190 177.805 175.900 -0.475 0.000 1.175 512 Y CA 2.095 59.790 58.100 -0.675 0.000 1.134 512 Y CB -0.637 37.336 38.460 -0.812 0.000 0.965 512 Y HN 0.106 nan 8.280 nan 0.000 0.498 513 Y N 0.466 120.394 120.300 -0.619 0.000 2.207 513 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 513 Y C 2.464 178.135 175.900 -0.381 0.000 1.156 513 Y CA 1.770 59.525 58.100 -0.575 0.000 1.182 513 Y CB -0.660 37.528 38.460 -0.452 0.000 0.979 513 Y HN 0.252 nan 8.280 nan 0.000 0.521 514 A N -0.122 122.637 122.820 -0.102 0.000 2.167 514 A HA 0.373 4.693 4.320 -0.000 0.000 0.214 514 A C 1.241 178.731 177.584 -0.157 0.000 1.151 514 A CA 0.585 52.576 52.037 -0.076 0.000 0.735 514 A CB -0.961 18.041 19.000 0.004 0.000 0.802 514 A HN 0.368 nan 8.150 nan 0.000 0.467 515 A N -0.397 122.277 122.820 -0.244 0.000 2.303 515 A HA 0.490 4.810 4.320 -0.000 0.000 0.317 515 A C 0.544 177.975 177.584 -0.254 0.000 1.149 515 A CA -0.269 51.655 52.037 -0.188 0.000 0.822 515 A CB 0.421 19.356 19.000 -0.108 0.000 1.131 515 A HN 0.177 nan 8.150 nan 0.000 0.493 516 D N 1.092 121.400 120.400 -0.153 0.000 2.157 516 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 516 D C 1.868 178.088 176.300 -0.135 0.000 1.004 516 D CA 2.369 56.288 54.000 -0.135 0.000 0.854 516 D CB -0.492 40.255 40.800 -0.087 0.000 0.936 516 D HN 0.718 nan 8.370 nan 0.000 0.446 517 I N 0.096 120.577 120.570 -0.149 0.000 2.300 517 I HA -0.282 3.888 4.170 -0.000 0.000 0.252 517 I C 1.920 177.901 176.117 -0.227 0.000 1.119 517 I CA 1.807 63.024 61.300 -0.138 0.000 1.384 517 I CB -0.742 37.200 38.000 -0.098 0.000 1.062 517 I HN -0.082 nan 8.210 nan 0.000 0.426 518 S N -0.666 114.744 115.700 -0.483 0.000 2.593 518 S HA -0.056 4.414 4.470 -0.000 0.000 0.217 518 S C 1.786 176.187 174.600 -0.332 0.000 0.966 518 S CA -0.109 57.732 58.200 -0.597 0.000 0.914 518 S CB -0.773 61.675 63.200 -1.253 0.000 0.776 518 S HN 0.627 nan 8.310 nan 0.000 0.523 519 Y N 3.966 124.068 120.300 -0.330 0.000 2.081 519 Y HA -0.021 4.529 4.550 -0.000 0.000 0.280 519 Y C -1.128 174.663 175.900 -0.182 0.000 1.163 519 Y CA 1.326 59.276 58.100 -0.249 0.000 1.135 519 Y CB -1.629 36.719 38.460 -0.186 0.000 0.970 519 Y HN 0.225 nan 8.280 nan 0.000 0.498 520 P HA -0.205 nan 4.420 nan 0.000 0.215 520 P C 2.004 179.147 177.300 -0.261 0.000 1.157 520 P CA 2.350 65.266 63.100 -0.307 0.000 0.874 520 P CB -0.093 31.529 31.700 -0.130 0.000 0.790 521 V N -0.358 119.451 119.914 -0.176 0.000 2.427 521 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 521 V C 2.445 178.418 176.094 -0.203 0.000 1.051 521 V CA 1.732 63.959 62.300 -0.122 0.000 1.048 521 V CB -0.990 30.827 31.823 -0.010 0.000 0.666 521 V HN 0.067 nan 8.190 nan 0.000 0.456 522 R N 0.467 120.795 120.500 -0.285 0.000 2.090 522 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 522 R C 2.547 178.654 176.300 -0.323 0.000 1.110 522 R CA 1.622 57.529 56.100 -0.321 0.000 0.973 522 R CB -0.379 29.697 30.300 -0.373 0.000 0.869 522 R HN 0.567 nan 8.270 nan 0.000 0.440 523 K N 0.740 120.878 120.400 -0.438 0.000 2.288 523 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 523 K C 1.866 178.294 176.600 -0.285 0.000 1.048 523 K CA 1.562 57.585 56.287 -0.439 0.000 0.956 523 K CB -0.459 31.543 32.500 -0.831 0.000 0.746 523 K HN 0.399 nan 8.250 nan 0.000 0.461 524 S N 0.306 115.854 115.700 -0.254 0.000 2.425 524 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 524 S C 2.142 176.625 174.600 -0.194 0.000 1.024 524 S CA 0.875 58.979 58.200 -0.160 0.000 0.951 524 S CB -0.344 62.799 63.200 -0.095 0.000 0.796 524 S HN 0.467 nan 8.310 nan 0.000 0.498 525 I N 1.735 122.092 120.570 -0.356 0.000 2.099 525 I HA -0.217 3.953 4.170 -0.000 0.000 0.239 525 I C 3.094 178.902 176.117 -0.515 0.000 1.066 525 I CA 1.425 62.277 61.300 -0.747 0.000 1.324 525 I CB -0.481 36.947 38.000 -0.953 0.000 1.037 525 I HN 0.254 nan 8.210 nan 0.000 0.401 526 Q N 0.632 120.274 119.800 -0.263 0.000 2.103 526 Q HA -0.325 4.015 4.340 -0.000 0.000 0.213 526 Q C 2.130 178.104 176.000 -0.043 0.000 1.008 526 Q CA 2.090 57.869 55.803 -0.041 0.000 0.879 526 Q CB -0.483 28.232 28.738 -0.039 0.000 0.946 526 Q HN 0.631 nan 8.270 nan 0.000 0.413 527 Q N -0.147 119.615 119.800 -0.064 0.000 2.472 527 Q HA -0.063 4.277 4.340 -0.000 0.000 0.208 527 Q C 0.660 176.689 176.000 0.049 0.000 0.958 527 Q CA 0.205 56.002 55.803 -0.010 0.000 0.932 527 Q CB 0.254 28.978 28.738 -0.023 0.000 1.007 527 Q HN 0.236 nan 8.270 nan 0.000 0.508 528 D N -0.053 120.393 120.400 0.077 0.000 2.338 528 D HA 0.026 4.666 4.640 -0.000 0.000 0.239 528 D C -0.136 176.339 176.300 0.291 0.000 1.095 528 D CA 0.278 54.434 54.000 0.259 0.000 0.888 528 D CB 0.391 41.538 40.800 0.578 0.000 0.899 528 D HN -0.022 nan 8.370 nan 0.000 0.525 529 V N 0.000 120.015 119.914 0.168 0.000 2.409 529 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 529 V CA 0.000 62.389 62.300 0.148 0.000 1.235 529 V CB 0.000 31.888 31.823 0.108 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556