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 2r39_1_A DATA FIRST_RESID 377 DATA SEQUENCE VDPAGXSVIR DRNQLFRVXX AGEVENTYTL KVINKTQQVQ EYNLDVKGLN DATA SEQUENCE DVSWYGKQTI QVEPGEVLNL PXSLGADPDK LNSAITTIQF ILTDKSNEFT DATA SEQUENCE IEVESRFIKK L 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 377 V HA 0.000 nan 4.120 nan 0.000 0.244 377 V C 0.000 176.027 176.094 -0.111 0.000 1.182 377 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 377 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 378 D N 7.084 127.411 120.400 -0.122 0.000 2.472 378 D HA 0.168 4.807 4.640 -0.001 0.000 0.237 378 D C -1.118 174.963 176.300 -0.366 0.000 1.141 378 D CA -1.129 52.685 54.000 -0.311 0.000 0.875 378 D CB 1.485 42.224 40.800 -0.102 0.000 1.192 378 D HN 0.336 nan 8.370 nan 0.000 0.450 379 P HA 0.006 nan 4.420 nan 0.000 0.229 379 P C -0.303 176.890 177.300 -0.179 0.000 1.160 379 P CA 0.654 63.547 63.100 -0.346 0.000 0.777 379 P CB 0.586 32.066 31.700 -0.368 0.000 0.814 380 A N -0.949 121.745 122.820 -0.211 0.000 2.566 380 A HA 0.732 5.051 4.320 -0.001 0.000 0.292 380 A C -0.323 177.296 177.584 0.059 0.000 1.112 380 A CA -0.217 51.811 52.037 -0.016 0.000 0.707 380 A CB 1.531 20.499 19.000 -0.053 0.000 1.302 380 A HN 0.166 nan 8.150 nan 0.000 0.409 384 V N 1.422 121.325 119.914 -0.018 0.000 2.638 384 V HA 0.582 4.701 4.120 -0.001 0.000 0.306 384 V C -0.947 175.152 176.094 0.008 0.000 1.052 384 V CA -0.581 61.691 62.300 -0.047 0.000 0.885 384 V CB 1.635 33.440 31.823 -0.030 0.000 0.999 384 V HN 0.882 nan 8.190 nan 0.000 0.424 385 I N 4.498 125.068 120.570 0.001 0.000 2.382 385 I HA 0.518 4.687 4.170 -0.001 0.000 0.286 385 I C 0.160 176.307 176.117 0.050 0.000 1.002 385 I CA -0.495 60.817 61.300 0.020 0.000 1.135 385 I CB 1.522 39.514 38.000 -0.013 0.000 1.288 385 I HN 0.542 nan 8.210 nan 0.000 0.448 386 R N 5.723 126.271 120.500 0.080 0.000 2.265 386 R HA 0.186 4.525 4.340 -0.001 0.000 0.314 386 R C -0.637 175.583 176.300 -0.132 0.000 1.053 386 R CA -0.616 55.467 56.100 -0.027 0.000 0.931 386 R CB 0.708 31.039 30.300 0.052 0.000 1.024 386 R HN 0.510 nan 8.270 nan 0.000 0.457 387 D N 3.840 124.102 120.400 -0.231 0.000 2.455 387 D HA -0.049 4.591 4.640 -0.001 0.000 0.241 387 D C 0.912 177.096 176.300 -0.193 0.000 1.138 387 D CA 0.240 54.124 54.000 -0.193 0.000 0.877 387 D CB 1.090 41.758 40.800 -0.219 0.000 1.187 387 D HN 0.553 nan 8.370 nan 0.000 0.451 388 R N 2.413 122.831 120.500 -0.137 0.000 2.066 388 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 388 R C 0.799 177.004 176.300 -0.158 0.000 1.131 388 R CA 1.196 57.222 56.100 -0.123 0.000 0.955 388 R CB -0.209 30.043 30.300 -0.080 0.000 0.851 388 R HN 0.560 nan 8.270 nan 0.000 0.432 389 N N 2.430 121.035 118.700 -0.159 0.000 2.482 389 N HA 0.044 4.784 4.740 -0.001 0.000 0.242 389 N C -0.942 174.407 175.510 -0.268 0.000 1.100 389 N CA -0.208 52.737 53.050 -0.176 0.000 0.946 389 N CB 0.561 38.974 38.487 -0.124 0.000 1.227 389 N HN 0.199 nan 8.380 nan 0.000 0.508 390 Q N 1.358 120.914 119.800 -0.407 0.000 2.360 390 Q HA 0.225 4.564 4.340 -0.001 0.000 0.254 390 Q C 0.543 176.171 176.000 -0.620 0.000 0.975 390 Q CA -0.520 54.889 55.803 -0.657 0.000 0.912 390 Q CB 1.814 29.891 28.738 -1.101 0.000 1.212 390 Q HN 0.657 nan 8.270 nan 0.000 0.452 391 L N 2.741 123.743 121.223 -0.369 0.000 2.551 391 L HA 0.010 4.350 4.340 -0.001 0.000 0.228 391 L C 0.073 176.917 176.870 -0.043 0.000 1.153 391 L CA 0.758 55.497 54.840 -0.169 0.000 0.851 391 L CB -0.338 41.653 42.059 -0.114 0.000 0.959 391 L HN 0.618 nan 8.230 nan 0.000 0.451 392 F N -0.505 119.394 119.950 -0.084 0.000 3.105 392 F HA -0.307 4.218 4.527 -0.003 0.000 0.280 392 F C 0.932 176.707 175.800 -0.041 0.000 0.894 392 F CA 0.437 58.395 58.000 -0.071 0.000 0.992 392 F CB -2.099 36.862 39.000 -0.065 0.000 1.047 392 F HN 0.111 nan 8.300 nan 0.000 0.607 393 R N 0.548 121.101 120.500 0.088 0.000 2.998 393 R HA 0.254 4.594 4.340 -0.001 0.000 0.274 393 R C 0.896 177.231 176.300 0.059 0.000 1.393 393 R CA 0.399 56.528 56.100 0.047 0.000 0.983 393 R CB -0.601 29.694 30.300 -0.009 0.000 1.111 393 R HN 0.372 nan 8.270 nan 0.000 0.514 398 G N 1.094 109.931 108.800 0.062 0.000 3.262 398 G HA2 0.374 4.333 3.960 -0.001 0.000 0.228 398 G HA3 0.374 4.333 3.960 -0.001 0.000 0.228 398 G C 0.202 175.147 174.900 0.075 0.000 1.197 398 G CA 0.225 45.359 45.100 0.057 0.000 0.819 398 G HN 0.708 nan 8.290 nan 0.000 0.531 399 E N -0.602 119.659 120.200 0.102 0.000 2.250 399 E HA 0.396 4.746 4.350 -0.001 0.000 0.269 399 E C -0.627 176.071 176.600 0.164 0.000 1.018 399 E CA -0.726 55.756 56.400 0.137 0.000 0.873 399 E CB 2.702 32.510 29.700 0.180 0.000 1.134 399 E HN -0.052 nan 8.360 nan 0.000 0.403 400 V N 1.790 121.839 119.914 0.224 0.000 2.583 400 V HA 0.119 4.238 4.120 -0.001 0.000 0.287 400 V C -0.371 175.980 176.094 0.430 0.000 1.051 400 V CA 0.179 62.651 62.300 0.288 0.000 1.010 400 V CB 1.303 33.287 31.823 0.269 0.000 0.988 400 V HN 0.677 nan 8.190 nan 0.000 0.478 401 E N 5.035 125.416 120.200 0.300 0.000 2.202 401 E HA 0.467 4.816 4.350 -0.001 0.000 0.272 401 E C -0.757 175.888 176.600 0.075 0.000 0.951 401 E CA -0.611 55.944 56.400 0.258 0.000 0.813 401 E CB 1.391 31.153 29.700 0.102 0.000 1.151 401 E HN 0.878 nan 8.360 nan 0.000 0.398 402 N N 1.052 119.796 118.700 0.073 0.000 2.225 402 N HA 0.294 5.033 4.740 -0.001 0.000 0.298 402 N C -1.386 173.958 175.510 -0.276 0.000 1.076 402 N CA -0.614 52.271 53.050 -0.274 0.000 0.792 402 N CB 1.986 40.213 38.487 -0.433 0.000 1.498 402 N HN 0.469 nan 8.380 nan 0.000 0.474 403 T N -0.712 113.542 114.554 -0.501 0.000 2.895 403 T HA 0.609 4.958 4.350 -0.001 0.000 0.283 403 T C -0.998 173.292 174.700 -0.684 0.000 1.014 403 T CA -0.360 61.502 62.100 -0.397 0.000 1.037 403 T CB 0.918 69.641 68.868 -0.241 0.000 1.006 403 T HN 0.342 nan 8.240 nan 0.000 0.468 404 Y N -0.705 119.531 120.300 -0.106 0.000 2.588 404 Y HA 0.592 5.141 4.550 -0.001 0.000 0.343 404 Y C 0.074 175.867 175.900 -0.178 0.000 1.065 404 Y CA -1.152 56.857 58.100 -0.152 0.000 1.038 404 Y CB 2.577 40.892 38.460 -0.243 0.000 1.297 404 Y HN 0.714 nan 8.280 nan 0.000 0.467 405 T N 3.538 118.084 114.554 -0.014 0.000 2.809 405 T HA 0.529 4.878 4.350 -0.001 0.000 0.284 405 T C -0.740 173.896 174.700 -0.106 0.000 0.992 405 T CA -0.690 61.374 62.100 -0.060 0.000 0.957 405 T CB 0.389 69.229 68.868 -0.046 0.000 0.942 405 T HN 0.334 nan 8.240 nan 0.000 0.439 406 L N 3.200 124.339 121.223 -0.139 0.000 2.292 406 L HA 0.530 4.869 4.340 -0.001 0.000 0.284 406 L C 0.433 177.265 176.870 -0.064 0.000 1.065 406 L CA -0.743 54.011 54.840 -0.144 0.000 0.806 406 L CB 0.977 42.939 42.059 -0.161 0.000 1.175 406 L HN 0.425 nan 8.230 nan 0.000 0.431 407 K N 3.073 123.443 120.400 -0.050 0.000 2.265 407 K HA 0.598 4.917 4.320 -0.001 0.000 0.267 407 K C -1.467 175.120 176.600 -0.022 0.000 0.994 407 K CA -0.499 55.774 56.287 -0.023 0.000 0.860 407 K CB 1.674 34.164 32.500 -0.017 0.000 1.099 407 K HN 0.386 nan 8.250 nan 0.000 0.448 408 V N 6.253 126.162 119.914 -0.007 0.000 2.540 408 V HA 0.499 4.618 4.120 -0.001 0.000 0.302 408 V C -0.522 175.576 176.094 0.007 0.000 1.035 408 V CA -0.939 61.348 62.300 -0.022 0.000 0.873 408 V CB 1.682 33.500 31.823 -0.009 0.000 0.992 408 V HN 0.794 nan 8.190 nan 0.000 0.428 409 I N 3.747 124.309 120.570 -0.013 0.000 2.545 409 I HA 0.545 4.715 4.170 -0.001 0.000 0.292 409 I C -0.656 175.494 176.117 0.056 0.000 1.040 409 I CA -0.531 60.787 61.300 0.030 0.000 1.068 409 I CB 1.958 39.970 38.000 0.020 0.000 1.251 409 I HN 0.653 nan 8.210 nan 0.000 0.424 410 N N 6.686 125.467 118.700 0.135 0.000 2.420 410 N HA 0.231 4.970 4.740 -0.001 0.000 0.249 410 N C -0.254 175.307 175.510 0.085 0.000 1.033 410 N CA -0.018 53.143 53.050 0.186 0.000 0.944 410 N CB 0.922 39.536 38.487 0.213 0.000 1.113 410 N HN 0.596 nan 8.380 nan 0.000 0.502 411 K N 1.024 121.454 120.400 0.050 0.000 2.387 411 K HA 0.061 4.380 4.320 -0.001 0.000 0.198 411 K C 0.523 177.122 176.600 -0.002 0.000 1.022 411 K CA 0.023 56.315 56.287 0.008 0.000 1.128 411 K CB 0.229 32.715 32.500 -0.023 0.000 0.853 411 K HN 0.658 nan 8.250 nan 0.000 0.523 412 T N -2.123 112.440 114.554 0.015 0.000 2.923 412 T HA 0.177 4.526 4.350 -0.001 0.000 0.281 412 T C 0.804 175.508 174.700 0.006 0.000 0.995 412 T CA -0.765 61.336 62.100 0.002 0.000 0.985 412 T CB 1.456 70.326 68.868 0.004 0.000 1.114 412 T HN -0.182 nan 8.240 nan 0.000 0.548 413 Q N 0.034 119.833 119.800 -0.001 0.000 2.280 413 Q HA 0.284 4.623 4.340 -0.001 0.000 0.201 413 Q C 0.097 176.095 176.000 -0.003 0.000 0.890 413 Q CA 0.260 56.063 55.803 -0.001 0.000 0.947 413 Q CB 0.373 29.108 28.738 -0.004 0.000 1.081 413 Q HN 0.671 nan 8.270 nan 0.000 0.502 414 Q N -0.226 119.571 119.800 -0.004 0.000 2.399 414 Q HA 0.421 4.760 4.340 -0.001 0.000 0.276 414 Q C -0.552 175.438 176.000 -0.018 0.000 1.098 414 Q CA -0.825 54.971 55.803 -0.012 0.000 0.827 414 Q CB 2.709 31.437 28.738 -0.016 0.000 1.386 414 Q HN -0.073 nan 8.270 nan 0.000 0.443 415 V N 2.552 122.449 119.914 -0.029 0.000 2.673 415 V HA -0.032 4.087 4.120 -0.001 0.000 0.303 415 V C 0.073 176.110 176.094 -0.095 0.000 1.046 415 V CA 0.411 62.680 62.300 -0.051 0.000 1.126 415 V CB 0.454 32.248 31.823 -0.047 0.000 0.934 415 V HN 0.622 nan 8.190 nan 0.000 0.487 416 Q N 2.859 122.553 119.800 -0.177 0.000 2.433 416 Q HA 0.550 4.889 4.340 -0.001 0.000 0.279 416 Q C -0.679 174.999 176.000 -0.537 0.000 1.105 416 Q CA -0.677 54.922 55.803 -0.340 0.000 0.815 416 Q CB 2.901 31.407 28.738 -0.387 0.000 1.403 416 Q HN 0.857 nan 8.270 nan 0.000 0.435 417 E N 1.174 121.057 120.200 -0.529 0.000 2.187 417 E HA 0.487 4.836 4.350 -0.001 0.000 0.268 417 E C -1.429 174.916 176.600 -0.425 0.000 0.896 417 E CA -0.375 55.777 56.400 -0.414 0.000 0.766 417 E CB 0.975 30.572 29.700 -0.172 0.000 1.142 417 E HN 0.394 nan 8.360 nan 0.000 0.408 418 Y N 1.992 122.310 120.300 0.029 0.000 2.485 418 Y HA 0.420 4.969 4.550 -0.002 0.000 0.345 418 Y C 0.150 176.056 175.900 0.010 0.000 0.998 418 Y CA -1.226 56.893 58.100 0.033 0.000 1.059 418 Y CB 1.507 39.998 38.460 0.052 0.000 1.234 418 Y HN 0.443 nan 8.280 nan 0.000 0.461 419 N N 1.916 120.707 118.700 0.152 0.000 2.456 419 N HA 0.605 5.344 4.740 -0.001 0.000 0.296 419 N C -1.385 174.148 175.510 0.039 0.000 1.102 419 N CA -0.570 52.505 53.050 0.042 0.000 0.924 419 N CB 1.567 40.042 38.487 -0.021 0.000 1.186 419 N HN 0.543 nan 8.380 nan 0.000 0.492 420 L N 1.011 122.219 121.223 -0.025 0.000 2.365 420 L HA 0.578 4.918 4.340 -0.001 0.000 0.273 420 L C -0.257 176.461 176.870 -0.253 0.000 1.000 420 L CA -0.679 54.174 54.840 0.021 0.000 0.819 420 L CB 1.837 44.032 42.059 0.227 0.000 1.284 420 L HN 0.278 nan 8.230 nan 0.000 0.418 421 D N 0.971 121.330 120.400 -0.069 0.000 2.610 421 D HA 0.579 5.219 4.640 -0.001 0.000 0.271 421 D C -1.472 174.946 176.300 0.198 0.000 1.174 421 D CA -0.313 53.584 54.000 -0.171 0.000 0.949 421 D CB 3.589 44.305 40.800 -0.139 0.000 1.430 421 D HN 0.201 nan 8.370 nan 0.000 0.467 422 V N 0.626 120.621 119.914 0.135 0.000 2.789 422 V HA 0.594 4.714 4.120 -0.001 0.000 0.311 422 V C -1.483 174.557 176.094 -0.089 0.000 1.073 422 V CA -0.512 61.772 62.300 -0.027 0.000 0.921 422 V CB 2.138 33.893 31.823 -0.113 0.000 1.009 422 V HN 0.667 nan 8.190 nan 0.000 0.426 423 K N 4.184 124.496 120.400 -0.146 0.000 2.385 423 K HA 0.905 5.225 4.320 -0.001 0.000 0.248 423 K C 0.274 176.802 176.600 -0.121 0.000 0.955 423 K CA -0.063 56.159 56.287 -0.109 0.000 0.816 423 K CB 2.064 34.516 32.500 -0.080 0.000 1.250 423 K HN 1.542 nan 8.250 nan 0.000 0.434 424 G N 1.178 109.924 108.800 -0.090 0.000 2.229 424 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.189 424 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.189 424 G C -0.538 174.318 174.900 -0.073 0.000 1.000 424 G CA -0.249 44.806 45.100 -0.074 0.000 0.663 424 G HN 0.396 nan 8.290 nan 0.000 0.493 425 L N 1.239 122.403 121.223 -0.099 0.000 2.307 425 L HA 0.499 4.838 4.340 -0.001 0.000 0.284 425 L C 0.890 177.705 176.870 -0.092 0.000 1.023 425 L CA -1.133 53.636 54.840 -0.120 0.000 0.810 425 L CB 1.499 43.436 42.059 -0.203 0.000 1.231 425 L HN -0.043 nan 8.230 nan 0.000 0.423 426 N N 0.875 119.529 118.700 -0.077 0.000 2.446 426 N HA -0.036 4.703 4.740 -0.001 0.000 0.179 426 N C -0.286 175.189 175.510 -0.057 0.000 1.054 426 N CA 0.665 53.681 53.050 -0.056 0.000 0.905 426 N CB 0.235 38.698 38.487 -0.040 0.000 0.973 426 N HN 0.568 nan 8.380 nan 0.000 0.448 427 D N 0.095 120.449 120.400 -0.077 0.000 2.890 427 D HA 0.300 4.939 4.640 -0.001 0.000 0.233 427 D C -1.621 174.615 176.300 -0.106 0.000 1.306 427 D CA -0.319 53.639 54.000 -0.069 0.000 0.929 427 D CB 1.877 42.648 40.800 -0.048 0.000 1.512 427 D HN -0.213 nan 8.370 nan 0.000 0.568 428 V N 2.150 122.014 119.914 -0.083 0.000 3.000 428 V HA 0.480 4.599 4.120 -0.001 0.000 0.300 428 V C -1.395 174.672 176.094 -0.044 0.000 1.251 428 V CA -0.358 61.885 62.300 -0.096 0.000 0.972 428 V CB 2.368 34.112 31.823 -0.131 0.000 1.065 428 V HN 0.594 nan 8.190 nan 0.000 0.431 429 S N 5.897 121.575 115.700 -0.036 0.000 2.475 429 S HA 0.568 5.037 4.470 -0.001 0.000 0.298 429 S C -1.167 173.326 174.600 -0.179 0.000 1.119 429 S CA -0.423 57.687 58.200 -0.150 0.000 1.085 429 S CB 1.433 64.514 63.200 -0.199 0.000 1.028 429 S HN 0.785 nan 8.310 nan 0.000 0.489 430 W N 3.949 124.991 121.300 -0.429 0.000 2.469 430 W HA 0.497 5.156 4.660 -0.000 0.000 0.320 430 W C -2.181 174.046 176.519 -0.487 0.000 1.086 430 W CA -0.979 56.204 57.345 -0.271 0.000 1.211 430 W CB 0.869 30.255 29.460 -0.123 0.000 1.298 430 W HN 0.656 nan 8.180 nan 0.000 0.525 431 Y N 4.565 124.820 120.300 -0.076 0.000 2.488 431 Y HA 0.547 5.098 4.550 0.002 0.000 0.330 431 Y C 0.693 176.545 175.900 -0.080 0.000 1.013 431 Y CA -0.227 57.885 58.100 0.019 0.000 1.304 431 Y CB 1.207 39.677 38.460 0.017 0.000 1.098 431 Y HN 0.643 nan 8.280 nan 0.000 0.498 432 G N 1.311 110.263 108.800 0.253 0.000 2.350 432 G HA2 0.047 4.006 3.960 -0.001 0.000 0.282 432 G HA3 0.047 4.006 3.960 -0.001 0.000 0.282 432 G C -1.568 173.603 174.900 0.451 0.000 1.314 432 G CA -1.402 43.838 45.100 0.232 0.000 0.915 432 G HN 0.050 nan 8.290 nan 0.000 0.499 433 K N 0.318 120.917 120.400 0.331 0.000 2.511 433 K HA 0.063 4.382 4.320 -0.001 0.000 0.280 433 K C 0.969 177.833 176.600 0.440 0.000 1.008 433 K CA 0.512 56.984 56.287 0.309 0.000 1.050 433 K CB 1.455 34.076 32.500 0.203 0.000 0.889 433 K HN 0.758 nan 8.250 nan 0.000 0.484 434 Q N 1.038 120.956 119.800 0.196 0.000 2.532 434 Q HA 0.071 4.410 4.340 -0.001 0.000 0.247 434 Q C -0.462 175.521 176.000 -0.028 0.000 0.872 434 Q CA 0.478 56.254 55.803 -0.046 0.000 0.963 434 Q CB 0.964 29.563 28.738 -0.231 0.000 1.159 434 Q HN 0.564 nan 8.270 nan 0.000 0.598 435 T N 2.103 116.668 114.554 0.019 0.000 2.881 435 T HA 0.576 4.926 4.350 -0.001 0.000 0.290 435 T C -0.764 173.967 174.700 0.051 0.000 1.000 435 T CA -0.621 61.493 62.100 0.023 0.000 0.978 435 T CB 1.423 70.285 68.868 -0.011 0.000 0.997 435 T HN 0.324 nan 8.240 nan 0.000 0.443 436 I N 0.074 120.684 120.570 0.066 0.000 2.865 436 I HA 0.629 4.798 4.170 -0.001 0.000 0.302 436 I C -0.998 175.119 176.117 0.000 0.000 1.140 436 I CA -1.209 60.130 61.300 0.065 0.000 1.021 436 I CB 2.343 40.421 38.000 0.130 0.000 1.233 436 I HN 0.359 nan 8.210 nan 0.000 0.427 437 Q N 3.193 122.986 119.800 -0.012 0.000 2.307 437 Q HA 0.655 4.994 4.340 -0.001 0.000 0.262 437 Q C -1.334 174.650 176.000 -0.027 0.000 0.961 437 Q CA -0.824 54.942 55.803 -0.063 0.000 0.882 437 Q CB 2.868 31.579 28.738 -0.045 0.000 1.264 437 Q HN 0.586 nan 8.270 nan 0.000 0.446 438 V N 2.913 122.790 119.914 -0.062 0.000 2.487 438 V HA 0.272 4.391 4.120 -0.001 0.000 0.298 438 V C -0.027 176.074 176.094 0.012 0.000 1.028 438 V CA -0.968 61.352 62.300 0.033 0.000 0.860 438 V CB 1.794 33.737 31.823 0.199 0.000 0.991 438 V HN 0.683 nan 8.190 nan 0.000 0.427 439 E N 4.198 124.415 120.200 0.027 0.000 2.374 439 E HA 0.293 4.642 4.350 -0.001 0.000 0.260 439 E C -2.502 174.116 176.600 0.030 0.000 1.101 439 E CA -2.074 54.336 56.400 0.017 0.000 0.907 439 E CB 0.696 30.405 29.700 0.015 0.000 1.014 439 E HN 0.373 nan 8.360 nan 0.000 0.427 440 P HA -0.035 nan 4.420 nan 0.000 0.260 440 P C 0.682 177.998 177.300 0.027 0.000 1.185 440 P CA 1.141 64.254 63.100 0.023 0.000 0.763 440 P CB 0.158 31.864 31.700 0.011 0.000 0.776 441 G N 2.122 110.942 108.800 0.034 0.000 2.220 441 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.269 441 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.269 441 G C 0.291 175.211 174.900 0.034 0.000 0.977 441 G CA 0.188 45.306 45.100 0.029 0.000 0.634 441 G HN 0.638 nan 8.290 nan 0.000 0.539 442 E N 0.350 120.576 120.200 0.044 0.000 2.415 442 E HA 0.367 4.716 4.350 -0.001 0.000 0.263 442 E C 0.015 176.647 176.600 0.054 0.000 0.995 442 E CA -0.294 56.133 56.400 0.046 0.000 0.915 442 E CB 0.579 30.309 29.700 0.050 0.000 0.951 442 E HN 0.164 nan 8.360 nan 0.000 0.449 443 V N 6.783 126.721 119.914 0.040 0.000 2.370 443 V HA 0.285 4.405 4.120 -0.001 0.000 0.283 443 V C 0.110 176.226 176.094 0.037 0.000 1.023 443 V CA -0.575 61.746 62.300 0.036 0.000 0.857 443 V CB 0.983 32.819 31.823 0.022 0.000 0.985 443 V HN 0.612 nan 8.190 nan 0.000 0.443 444 L N 4.572 125.822 121.223 0.044 0.000 2.325 444 L HA 0.575 4.914 4.340 -0.001 0.000 0.278 444 L C 0.160 177.047 176.870 0.027 0.000 1.023 444 L CA -0.352 54.514 54.840 0.043 0.000 0.811 444 L CB 1.643 43.742 42.059 0.067 0.000 1.249 444 L HN 0.604 nan 8.230 nan 0.000 0.431 445 N N 3.693 122.405 118.700 0.021 0.000 2.443 445 N HA 0.438 5.177 4.740 -0.001 0.000 0.269 445 N C -1.515 174.001 175.510 0.009 0.000 0.985 445 N CA -0.460 52.594 53.050 0.008 0.000 0.921 445 N CB 1.252 39.741 38.487 0.003 0.000 1.195 445 N HN 0.491 nan 8.380 nan 0.000 0.492 446 L N 5.617 126.839 121.223 -0.001 0.000 2.384 446 L HA 0.447 4.786 4.340 -0.001 0.000 0.261 446 L C -2.048 174.810 176.870 -0.020 0.000 1.024 446 L CA -1.572 53.272 54.840 0.006 0.000 0.899 446 L CB 1.405 43.482 42.059 0.030 0.000 1.243 446 L HN 0.340 nan 8.230 nan 0.000 0.449 450 L N 1.187 122.659 121.223 0.416 0.000 2.346 450 L HA 0.832 5.172 4.340 -0.001 0.000 0.276 450 L C 0.508 177.695 176.870 0.529 0.000 1.006 450 L CA -0.695 54.391 54.840 0.409 0.000 0.817 450 L CB 2.157 44.484 42.059 0.447 0.000 1.272 450 L HN 1.040 nan 8.230 nan 0.000 0.421 451 G N 1.445 110.500 108.800 0.424 0.000 2.452 451 G HA2 0.777 4.736 3.960 -0.001 0.000 0.324 451 G HA3 0.777 4.736 3.960 -0.001 0.000 0.324 451 G C -1.367 173.600 174.900 0.111 0.000 1.214 451 G CA -0.379 44.954 45.100 0.389 0.000 0.947 451 G HN 0.731 nan 8.290 nan 0.000 0.478 452 A N 1.654 124.514 122.820 0.066 0.000 2.449 452 A HA 0.644 4.963 4.320 -0.001 0.000 0.302 452 A C -0.970 176.636 177.584 0.037 0.000 1.048 452 A CA -0.664 51.314 52.037 -0.098 0.000 0.708 452 A CB 1.882 20.597 19.000 -0.475 0.000 1.274 452 A HN 0.607 nan 8.150 nan 0.000 0.410 453 D N 3.085 123.494 120.400 0.014 0.000 2.358 453 D HA 0.208 4.847 4.640 -0.001 0.000 0.258 453 D C -1.211 175.111 176.300 0.038 0.000 1.223 453 D CA -1.659 52.362 54.000 0.036 0.000 0.886 453 D CB 1.162 41.974 40.800 0.020 0.000 1.120 453 D HN 0.188 nan 8.370 nan 0.000 0.482 454 P HA -0.112 nan 4.420 nan 0.000 0.220 454 P C 0.528 177.850 177.300 0.038 0.000 1.148 454 P CA 0.648 63.788 63.100 0.067 0.000 0.803 454 P CB 0.441 32.178 31.700 0.062 0.000 0.782 455 D N 0.365 120.781 120.400 0.026 0.000 2.263 455 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 455 D C 1.420 177.726 176.300 0.011 0.000 0.971 455 D CA 1.104 55.114 54.000 0.016 0.000 0.867 455 D CB -0.198 40.610 40.800 0.013 0.000 0.929 455 D HN 0.349 nan 8.370 nan 0.000 0.492 456 K N -0.357 120.047 120.400 0.008 0.000 2.358 456 K HA 0.213 4.533 4.320 -0.001 0.000 0.200 456 K C 0.375 176.971 176.600 -0.006 0.000 1.030 456 K CA -0.179 56.106 56.287 -0.003 0.000 1.097 456 K CB 0.953 33.446 32.500 -0.013 0.000 0.862 456 K HN 0.043 nan 8.250 nan 0.000 0.534 457 L N 1.808 123.037 121.223 0.010 0.000 2.397 457 L HA 0.082 4.421 4.340 -0.001 0.000 0.271 457 L C 1.055 177.939 176.870 0.024 0.000 1.148 457 L CA -0.476 54.377 54.840 0.023 0.000 0.825 457 L CB 0.518 42.620 42.059 0.072 0.000 1.117 457 L HN 0.093 nan 8.230 nan 0.000 0.456 458 N N 0.426 119.140 118.700 0.023 0.000 2.270 458 N HA -0.060 4.679 4.740 -0.001 0.000 0.181 458 N C 0.296 175.822 175.510 0.026 0.000 1.016 458 N CA 0.801 53.862 53.050 0.019 0.000 0.870 458 N CB 0.163 38.659 38.487 0.015 0.000 0.979 458 N HN 0.764 nan 8.380 nan 0.000 0.431 459 S N -2.558 113.167 115.700 0.041 0.000 2.661 459 S HA 0.661 5.130 4.470 -0.001 0.000 0.268 459 S C 0.442 175.081 174.600 0.064 0.000 1.162 459 S CA -0.289 57.936 58.200 0.042 0.000 0.817 459 S CB 1.116 64.338 63.200 0.035 0.000 1.141 459 S HN 0.028 nan 8.310 nan 0.000 0.477 460 A N 0.040 122.890 122.820 0.050 0.000 2.015 460 A HA 0.370 4.689 4.320 -0.001 0.000 0.219 460 A C 0.717 178.353 177.584 0.085 0.000 1.163 460 A CA 0.759 52.828 52.037 0.053 0.000 0.646 460 A CB -0.764 18.243 19.000 0.013 0.000 0.806 460 A HN 0.705 nan 8.150 nan 0.000 0.448 461 I N 0.619 121.238 120.570 0.082 0.000 2.382 461 I HA 0.254 4.423 4.170 -0.001 0.000 0.286 461 I C -0.892 175.290 176.117 0.109 0.000 1.002 461 I CA -0.215 61.143 61.300 0.097 0.000 1.135 461 I CB 2.132 40.172 38.000 0.066 0.000 1.288 461 I HN -0.138 nan 8.210 nan 0.000 0.448 462 T N 3.617 118.267 114.554 0.160 0.000 2.779 462 T HA 0.283 4.632 4.350 -0.001 0.000 0.280 462 T C 0.149 174.918 174.700 0.115 0.000 0.987 462 T CA -0.505 61.675 62.100 0.132 0.000 0.966 462 T CB 1.292 70.253 68.868 0.155 0.000 0.933 462 T HN 0.421 nan 8.240 nan 0.000 0.442 463 T N 4.919 119.511 114.554 0.064 0.000 2.834 463 T HA 0.470 4.819 4.350 -0.001 0.000 0.298 463 T C 0.505 175.210 174.700 0.007 0.000 0.966 463 T CA -0.256 61.869 62.100 0.041 0.000 1.141 463 T CB -0.366 68.517 68.868 0.024 0.000 0.905 463 T HN 0.578 nan 8.240 nan 0.000 0.535 464 I N 0.543 121.101 120.570 -0.021 0.000 3.145 464 I HA 0.704 4.873 4.170 -0.001 0.000 0.313 464 I C -0.922 175.102 176.117 -0.155 0.000 1.122 464 I CA -1.337 59.889 61.300 -0.124 0.000 0.987 464 I CB 2.298 40.166 38.000 -0.221 0.000 1.236 464 I HN 0.348 nan 8.210 nan 0.000 0.453 465 Q N 1.784 121.450 119.800 -0.223 0.000 2.323 465 Q HA 0.514 4.854 4.340 -0.001 0.000 0.271 465 Q C -1.844 173.997 176.000 -0.266 0.000 1.048 465 Q CA -0.636 55.072 55.803 -0.159 0.000 0.792 465 Q CB 2.983 31.677 28.738 -0.073 0.000 1.280 465 Q HN 0.518 nan 8.270 nan 0.000 0.441 466 F N 2.249 122.186 119.950 -0.020 0.000 2.384 466 F HA 0.455 4.981 4.527 -0.002 0.000 0.338 466 F C 0.208 176.006 175.800 -0.003 0.000 1.103 466 F CA -0.276 57.728 58.000 0.007 0.000 1.157 466 F CB 0.721 39.712 39.000 -0.015 0.000 1.167 466 F HN 0.304 nan 8.300 nan 0.000 0.529 467 I N 4.255 124.940 120.570 0.191 0.000 2.447 467 I HA 0.317 4.487 4.170 -0.001 0.000 0.287 467 I C -1.074 175.074 176.117 0.051 0.000 1.023 467 I CA -0.599 60.737 61.300 0.060 0.000 1.083 467 I CB 1.986 39.984 38.000 -0.002 0.000 1.245 467 I HN 0.430 nan 8.210 nan 0.000 0.434 468 L N 6.228 127.444 121.223 -0.011 0.000 2.264 468 L HA 0.569 4.909 4.340 -0.001 0.000 0.289 468 L C -0.598 176.244 176.870 -0.047 0.000 1.044 468 L CA 0.136 54.959 54.840 -0.028 0.000 0.807 468 L CB 1.128 43.124 42.059 -0.106 0.000 1.192 468 L HN 0.565 nan 8.230 nan 0.000 0.425 469 T N 3.040 117.612 114.554 0.029 0.000 2.772 469 T HA 0.224 4.573 4.350 -0.001 0.000 0.288 469 T C -0.798 174.021 174.700 0.199 0.000 0.994 469 T CA -0.296 61.835 62.100 0.053 0.000 0.951 469 T CB 0.886 69.767 68.868 0.022 0.000 0.933 469 T HN 0.506 nan 8.240 nan 0.000 0.447 470 D N 3.199 123.758 120.400 0.264 0.000 2.479 470 D HA 0.162 4.801 4.640 -0.001 0.000 0.247 470 D C 1.327 177.759 176.300 0.219 0.000 1.119 470 D CA -0.709 53.525 54.000 0.391 0.000 0.922 470 D CB 0.686 41.849 40.800 0.606 0.000 1.014 470 D HN 0.573 nan 8.370 nan 0.000 0.510 471 K N 1.004 121.480 120.400 0.126 0.000 2.074 471 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 471 K C 1.516 178.159 176.600 0.072 0.000 1.048 471 K CA 1.759 58.093 56.287 0.078 0.000 0.926 471 K CB -0.346 32.177 32.500 0.039 0.000 0.713 471 K HN 0.234 nan 8.250 nan 0.000 0.444 472 S N 0.962 116.699 115.700 0.060 0.000 2.402 472 S HA -0.075 4.394 4.470 -0.001 0.000 0.229 472 S C 1.471 176.103 174.600 0.053 0.000 1.021 472 S CA 0.933 59.155 58.200 0.037 0.000 0.974 472 S CB -0.311 62.893 63.200 0.006 0.000 0.800 472 S HN 0.373 nan 8.310 nan 0.000 0.484 473 N N 1.099 119.856 118.700 0.095 0.000 2.230 473 N HA 0.102 4.841 4.740 -0.001 0.000 0.202 473 N C -0.257 175.339 175.510 0.143 0.000 1.119 473 N CA 0.471 53.578 53.050 0.095 0.000 0.851 473 N CB 0.106 38.638 38.487 0.076 0.000 0.990 473 N HN 0.497 nan 8.380 nan 0.000 0.497 474 E N 0.451 120.736 120.200 0.142 0.000 2.222 474 E HA -0.232 4.117 4.350 -0.001 0.000 0.189 474 E C -1.499 175.231 176.600 0.216 0.000 1.415 474 E CA 0.324 56.804 56.400 0.134 0.000 0.689 474 E CB -1.725 28.027 29.700 0.087 0.000 1.107 474 E HN 0.326 nan 8.360 nan 0.000 0.350 475 F N 0.872 120.847 119.950 0.041 0.000 2.581 475 F HA 0.641 5.167 4.527 -0.001 0.000 0.311 475 F C -0.558 175.262 175.800 0.033 0.000 1.113 475 F CA 0.263 58.285 58.000 0.036 0.000 0.935 475 F CB 1.599 40.626 39.000 0.045 0.000 1.232 475 F HN 0.080 nan 8.300 nan 0.000 0.445 476 T N 3.926 118.054 114.554 -0.710 0.000 2.907 476 T HA 0.827 5.176 4.350 -0.001 0.000 0.292 476 T C -0.890 173.266 174.700 -0.906 0.000 1.043 476 T CA -0.691 61.052 62.100 -0.594 0.000 1.003 476 T CB 1.802 70.506 68.868 -0.274 0.000 1.084 476 T HN 0.524 nan 8.240 nan 0.000 0.483 477 I N 1.423 121.670 120.570 -0.538 0.000 2.509 477 I HA 0.551 4.721 4.170 -0.001 0.000 0.293 477 I C -0.642 175.380 176.117 -0.158 0.000 1.020 477 I CA -0.933 60.166 61.300 -0.336 0.000 1.088 477 I CB 2.096 39.991 38.000 -0.175 0.000 1.267 477 I HN 0.595 nan 8.210 nan 0.000 0.430 478 E N 4.759 124.898 120.200 -0.101 0.000 2.187 478 E HA 0.628 4.977 4.350 -0.001 0.000 0.268 478 E C -1.254 175.350 176.600 0.007 0.000 0.896 478 E CA -0.554 55.825 56.400 -0.035 0.000 0.766 478 E CB 2.413 32.088 29.700 -0.043 0.000 1.142 478 E HN 0.232 nan 8.360 nan 0.000 0.408 479 V N 2.297 122.247 119.914 0.061 0.000 2.483 479 V HA 0.273 4.393 4.120 -0.001 0.000 0.297 479 V C -0.135 176.029 176.094 0.116 0.000 1.027 479 V CA -0.936 61.416 62.300 0.087 0.000 0.855 479 V CB 1.657 33.542 31.823 0.105 0.000 0.995 479 V HN 0.654 nan 8.190 nan 0.000 0.424 480 E N 2.736 122.983 120.200 0.079 0.000 2.354 480 E HA 0.566 4.915 4.350 -0.001 0.000 0.269 480 E C -0.149 176.521 176.600 0.117 0.000 1.036 480 E CA 0.155 56.594 56.400 0.067 0.000 0.876 480 E CB 1.249 30.975 29.700 0.042 0.000 1.009 480 E HN 0.755 nan 8.360 nan 0.000 0.416 481 S N 2.683 118.450 115.700 0.112 0.000 3.121 481 S HA 0.594 5.063 4.470 -0.001 0.000 0.324 481 S C -1.560 173.133 174.600 0.155 0.000 1.192 481 S CA -0.804 57.510 58.200 0.190 0.000 0.937 481 S CB 0.995 64.423 63.200 0.380 0.000 1.336 481 S HN 0.438 nan 8.310 nan 0.000 0.664 482 R N 0.413 121.059 120.500 0.243 0.000 2.725 482 R HA 0.510 4.850 4.340 -0.001 0.000 0.277 482 R C -1.924 174.566 176.300 0.318 0.000 0.987 482 R CA -0.449 55.775 56.100 0.207 0.000 0.901 482 R CB 1.231 31.617 30.300 0.142 0.000 1.207 482 R HN 0.624 nan 8.270 nan 0.000 0.463 483 F N 2.946 122.986 119.950 0.151 0.000 2.449 483 F HA 0.592 5.118 4.527 -0.002 0.000 0.342 483 F C -0.665 175.220 175.800 0.142 0.000 1.127 483 F CA -0.686 57.425 58.000 0.183 0.000 0.975 483 F CB 0.929 40.015 39.000 0.143 0.000 1.146 483 F HN 0.343 nan 8.300 nan 0.000 0.444 484 I N 6.164 126.543 120.570 -0.319 0.000 2.466 484 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 484 I C -0.592 175.480 176.117 -0.075 0.000 1.026 484 I CA -0.958 60.301 61.300 -0.069 0.000 1.078 484 I CB 2.069 40.084 38.000 0.023 0.000 1.249 484 I HN 0.533 nan 8.210 nan 0.000 0.429 485 K N 4.596 125.000 120.400 0.007 0.000 2.090 485 K HA 0.247 4.567 4.320 -0.001 0.000 0.250 485 K C 0.965 177.322 176.600 -0.406 0.000 1.004 485 K CA -0.479 55.756 56.287 -0.086 0.000 0.919 485 K CB 1.294 33.800 32.500 0.009 0.000 1.045 485 K HN 0.525 nan 8.250 nan 0.000 0.471 486 K N 1.010 120.934 120.400 -0.794 0.000 2.097 486 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 486 K C 0.190 176.527 176.600 -0.439 0.000 1.049 486 K CA 1.230 56.894 56.287 -1.038 0.000 0.933 486 K CB 0.110 32.101 32.500 -0.849 0.000 0.717 486 K HN 0.446 nan 8.250 nan 0.000 0.442 487 L N 0.000 121.068 121.223 -0.258 0.000 2.949 487 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 487 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 487 L CB 0.000 41.993 42.059 -0.109 0.000 0.961 487 L HN 0.000 nan 8.230 nan 0.000 0.502