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 1r7l_1_B DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAMK PRDINKLIAS KIFGYEIKDD NIIKDGRYRL GIPLYSQNIE DATA SEQUENCE SAWQVVEKLE YDVKVTKTDL KPKYQVHVFV PGGVKMVFAE TAPMAICKGA DATA SEQUENCE LASVDIELQ 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.431 175.510 -0.131 0.000 1.280 -7 N CA 0.000 52.987 53.050 -0.104 0.000 0.885 -7 N CB 0.000 38.409 38.487 -0.131 0.000 1.341 -6 L N 3.509 124.653 121.223 -0.131 0.000 2.357 -6 L HA 0.431 4.756 4.340 -0.026 0.000 0.211 -6 L C -0.453 176.191 176.870 -0.377 0.000 1.075 -6 L CA 1.030 55.785 54.840 -0.141 0.000 0.830 -6 L CB -0.006 42.017 42.059 -0.061 0.000 0.996 -6 L HN 0.465 nan 8.230 nan 0.000 0.467 -5 Y N -1.565 118.505 120.300 -0.382 0.000 2.457 -5 Y HA 0.562 5.096 4.550 -0.027 0.000 0.333 -5 Y C -0.645 174.797 175.900 -0.763 0.000 1.119 -5 Y CA -0.950 56.959 58.100 -0.319 0.000 1.143 -5 Y CB 1.164 39.534 38.460 -0.150 0.000 1.230 -5 Y HN -0.237 nan 8.280 nan 0.000 0.469 -4 F N -0.236 119.791 119.950 0.129 0.000 2.588 -4 F HA 0.343 4.854 4.527 -0.027 0.000 0.310 -4 F C -0.312 175.533 175.800 0.076 0.000 1.082 -4 F CA -1.246 56.799 58.000 0.075 0.000 0.929 -4 F CB 1.893 40.910 39.000 0.029 0.000 1.254 -4 F HN 0.302 nan 8.300 nan 0.000 0.455 -3 Q N 2.072 121.991 119.800 0.199 0.000 2.296 -3 Q HA 0.335 4.659 4.340 -0.026 0.000 0.262 -3 Q C 0.114 176.190 176.000 0.127 0.000 0.981 -3 Q CA -0.454 55.427 55.803 0.130 0.000 0.905 -3 Q CB 1.088 29.878 28.738 0.087 0.000 1.186 -3 Q HN 0.850 nan 8.270 nan 0.000 0.399 -2 S N 3.288 119.050 115.700 0.103 0.000 2.606 -2 S HA 0.107 4.562 4.470 -0.026 0.000 0.257 -2 S C 0.054 174.690 174.600 0.060 0.000 1.327 -2 S CA -0.471 57.777 58.200 0.079 0.000 0.984 -2 S CB 0.463 63.704 63.200 0.068 0.000 0.941 -2 S HN 0.751 nan 8.310 nan 0.000 0.576 -1 N N 0.312 119.039 118.700 0.046 0.000 2.354 -1 N HA 0.510 5.235 4.740 -0.026 0.000 0.246 -1 N C 0.012 175.543 175.510 0.036 0.000 1.285 -1 N CA 0.272 53.344 53.050 0.037 0.000 0.925 -1 N CB 0.121 38.625 38.487 0.028 0.000 1.174 -1 N HN 0.957 nan 8.380 nan 0.000 0.478 0 A N 0.911 123.750 122.820 0.031 0.000 2.520 0 A HA 0.142 4.447 4.320 -0.026 0.000 0.235 0 A C -0.305 177.298 177.584 0.031 0.000 1.065 0 A CA 0.329 52.385 52.037 0.030 0.000 0.764 0 A CB -0.026 18.989 19.000 0.026 0.000 1.002 0 A HN 0.471 nan 8.150 nan 0.000 0.502 1 M N 2.790 122.409 119.600 0.032 0.000 2.167 1 M HA 0.319 4.784 4.480 -0.026 0.000 0.333 1 M C -0.290 176.031 176.300 0.034 0.000 1.030 1 M CA -0.553 54.768 55.300 0.034 0.000 0.963 1 M CB 1.376 33.998 32.600 0.036 0.000 1.589 1 M HN 0.551 nan 8.290 nan 0.000 0.431 2 K N 3.279 123.699 120.400 0.034 0.000 2.106 2 K HA 0.454 4.759 4.320 -0.026 0.000 0.246 2 K C -1.796 174.828 176.600 0.040 0.000 0.987 2 K CA -2.011 54.296 56.287 0.033 0.000 0.904 2 K CB 0.272 32.790 32.500 0.029 0.000 1.071 2 K HN 0.171 nan 8.250 nan 0.000 0.453 3 P HA -0.104 nan 4.420 nan 0.000 0.216 3 P C 0.896 178.230 177.300 0.057 0.000 1.150 3 P CA 1.479 64.608 63.100 0.049 0.000 0.843 3 P CB 0.237 31.962 31.700 0.042 0.000 0.787 4 R N -0.659 119.868 120.500 0.045 0.000 2.152 4 R HA -0.107 4.218 4.340 -0.026 0.000 0.232 4 R C 1.571 177.907 176.300 0.059 0.000 1.117 4 R CA 1.211 57.338 56.100 0.046 0.000 0.981 4 R CB -0.674 29.643 30.300 0.029 0.000 0.870 4 R HN 0.335 nan 8.270 nan 0.000 0.451 5 D N 0.530 120.963 120.400 0.054 0.000 2.162 5 D HA -0.079 4.545 4.640 -0.026 0.000 0.203 5 D C 1.858 178.200 176.300 0.070 0.000 0.967 5 D CA 0.847 54.881 54.000 0.056 0.000 0.840 5 D CB -0.004 40.823 40.800 0.045 0.000 0.972 5 D HN 0.072 nan 8.370 nan 0.000 0.482 6 I N 2.074 122.688 120.570 0.072 0.000 2.226 6 I HA -0.245 3.910 4.170 -0.026 0.000 0.245 6 I C 1.911 178.099 176.117 0.120 0.000 1.100 6 I CA 0.983 62.330 61.300 0.078 0.000 1.374 6 I CB -0.475 37.568 38.000 0.072 0.000 1.057 6 I HN -0.076 nan 8.210 nan 0.000 0.413 7 N N 0.710 119.508 118.700 0.164 0.000 2.104 7 N HA -0.182 4.543 4.740 -0.026 0.000 0.190 7 N C 1.757 177.431 175.510 0.273 0.000 1.024 7 N CA 1.187 54.416 53.050 0.299 0.000 0.853 7 N CB -0.336 38.287 38.487 0.227 0.000 1.008 7 N HN 0.407 nan 8.380 nan 0.000 0.424 8 K N 0.708 121.208 120.400 0.167 0.000 2.057 8 K HA -0.035 4.270 4.320 -0.026 0.000 0.207 8 K C 2.162 178.839 176.600 0.129 0.000 1.049 8 K CA 0.723 57.096 56.287 0.143 0.000 0.931 8 K CB -0.355 32.201 32.500 0.094 0.000 0.714 8 K HN 0.181 nan 8.250 nan 0.000 0.440 9 L N 0.973 122.253 121.223 0.095 0.000 2.046 9 L HA -0.208 4.117 4.340 -0.026 0.000 0.208 9 L C 2.423 179.321 176.870 0.047 0.000 1.077 9 L CA 0.708 55.585 54.840 0.062 0.000 0.747 9 L CB -0.385 41.700 42.059 0.043 0.000 0.896 9 L HN 0.161 nan 8.230 nan 0.000 0.432 10 I N 0.195 120.791 120.570 0.043 0.000 2.142 10 I HA -0.288 3.867 4.170 -0.026 0.000 0.240 10 I C 2.879 179.020 176.117 0.040 0.000 1.078 10 I CA 1.715 62.983 61.300 -0.054 0.000 1.343 10 I CB -1.449 36.412 38.000 -0.232 0.000 1.046 10 I HN 0.204 nan 8.210 nan 0.000 0.405 11 A N 1.044 123.961 122.820 0.162 0.000 1.892 11 A HA -0.269 4.036 4.320 -0.026 0.000 0.218 11 A C 2.568 180.300 177.584 0.248 0.000 1.188 11 A CA 3.129 55.376 52.037 0.351 0.000 0.631 11 A CB -0.889 18.381 19.000 0.451 0.000 0.822 11 A HN 0.594 nan 8.150 nan 0.000 0.447 12 S N -1.185 114.611 115.700 0.159 0.000 2.356 12 S HA -0.017 4.437 4.470 -0.026 0.000 0.219 12 S C 1.783 176.394 174.600 0.019 0.000 1.036 12 S CA 0.987 59.245 58.200 0.097 0.000 0.965 12 S CB -0.204 63.050 63.200 0.090 0.000 0.864 12 S HN 0.388 nan 8.310 nan 0.000 0.471 13 K N 0.914 121.315 120.400 0.001 0.000 2.288 13 K HA 0.249 4.554 4.320 -0.026 0.000 0.201 13 K C 1.708 178.242 176.600 -0.110 0.000 1.048 13 K CA 0.510 56.773 56.287 -0.041 0.000 0.956 13 K CB -0.267 32.216 32.500 -0.028 0.000 0.746 13 K HN 0.434 nan 8.250 nan 0.000 0.461 14 I N -1.406 119.069 120.570 -0.159 0.000 3.300 14 I HA 0.027 4.181 4.170 -0.026 0.000 0.279 14 I C 1.465 177.262 176.117 -0.535 0.000 1.172 14 I CA 0.629 61.717 61.300 -0.353 0.000 1.431 14 I CB -0.492 37.235 38.000 -0.454 0.000 1.240 14 I HN -0.097 nan 8.210 nan 0.000 0.453 15 F N 1.234 120.964 119.950 -0.366 0.000 2.746 15 F HA 0.338 4.861 4.527 -0.007 0.000 0.297 15 F C 1.816 177.262 175.800 -0.589 0.000 1.113 15 F CA 0.630 58.267 58.000 -0.605 0.000 1.367 15 F CB -0.104 38.257 39.000 -1.065 0.000 1.111 15 F HN 0.229 nan 8.300 nan 0.000 0.590 16 G N 0.025 108.716 108.800 -0.182 0.000 2.198 16 G HA2 -0.329 3.615 3.960 -0.026 0.000 0.260 16 G HA3 -0.329 3.615 3.960 -0.026 0.000 0.260 16 G C -0.068 174.838 174.900 0.011 0.000 1.025 16 G CA -0.210 44.840 45.100 -0.083 0.000 0.769 16 G HN 0.222 nan 8.290 nan 0.000 0.507 17 Y N 0.016 120.388 120.300 0.120 0.000 2.330 17 Y HA 0.445 4.987 4.550 -0.014 0.000 0.341 17 Y C 1.057 176.997 175.900 0.065 0.000 1.278 17 Y CA -1.089 57.066 58.100 0.091 0.000 1.453 17 Y CB 0.574 39.089 38.460 0.091 0.000 1.342 17 Y HN 0.283 nan 8.280 nan 0.000 0.590 18 E N 2.363 122.708 120.200 0.242 0.000 2.229 18 E HA 0.294 4.628 4.350 -0.026 0.000 0.283 18 E C -1.321 175.344 176.600 0.109 0.000 1.030 18 E CA -0.403 56.077 56.400 0.134 0.000 0.836 18 E CB 0.385 30.142 29.700 0.095 0.000 1.068 18 E HN 0.336 nan 8.360 nan 0.000 0.401 19 I N 4.893 125.518 120.570 0.091 0.000 2.389 19 I HA 0.310 4.465 4.170 -0.026 0.000 0.288 19 I C -0.245 175.899 176.117 0.046 0.000 0.999 19 I CA -0.489 60.853 61.300 0.071 0.000 1.129 19 I CB 1.196 39.246 38.000 0.084 0.000 1.288 19 I HN 0.494 nan 8.210 nan 0.000 0.444 20 K N 5.409 125.827 120.400 0.030 0.000 2.613 20 K HA 0.326 4.631 4.320 -0.026 0.000 0.248 20 K C -1.097 175.509 176.600 0.010 0.000 0.959 20 K CA -0.301 55.997 56.287 0.018 0.000 0.855 20 K CB 0.860 33.367 32.500 0.012 0.000 1.143 20 K HN 0.521 nan 8.250 nan 0.000 0.437 21 D N 4.034 124.441 120.400 0.011 0.000 2.718 21 D HA -0.155 4.470 4.640 -0.026 0.000 0.242 21 D C -0.902 175.402 176.300 0.006 0.000 1.123 21 D CA 1.671 55.674 54.000 0.006 0.000 0.690 21 D CB -0.709 40.089 40.800 -0.003 0.000 1.059 21 D HN 0.853 nan 8.370 nan 0.000 0.429 22 D N -1.592 118.817 120.400 0.015 0.000 2.911 22 D HA -0.215 4.410 4.640 -0.026 0.000 0.227 22 D C -0.192 176.113 176.300 0.008 0.000 1.164 22 D CA 0.912 54.922 54.000 0.017 0.000 0.782 22 D CB -0.886 39.921 40.800 0.011 0.000 1.094 22 D HN 0.537 nan 8.370 nan 0.000 0.425 23 N N -0.057 118.647 118.700 0.006 0.000 2.262 23 N HA 0.486 5.211 4.740 -0.026 0.000 0.295 23 N C -0.051 175.456 175.510 -0.005 0.000 1.161 23 N CA -0.552 52.492 53.050 -0.010 0.000 0.767 23 N CB 1.696 40.172 38.487 -0.018 0.000 1.499 23 N HN -0.021 nan 8.380 nan 0.000 0.476 24 I N 1.928 122.475 120.570 -0.038 0.000 2.312 24 I HA 0.287 4.442 4.170 -0.026 0.000 0.291 24 I C 0.500 176.586 176.117 -0.050 0.000 1.031 24 I CA -0.438 60.826 61.300 -0.061 0.000 1.293 24 I CB 0.856 38.724 38.000 -0.219 0.000 1.403 24 I HN 0.348 nan 8.210 nan 0.000 0.484 25 I N 7.557 128.124 120.570 -0.005 0.000 2.291 25 I HA 0.268 4.422 4.170 -0.026 0.000 0.290 25 I C -0.216 175.920 176.117 0.031 0.000 1.050 25 I CA -0.390 60.918 61.300 0.012 0.000 1.245 25 I CB 0.203 38.215 38.000 0.019 0.000 1.405 25 I HN 0.547 nan 8.210 nan 0.000 0.478 26 K N 6.683 127.105 120.400 0.037 0.000 2.201 26 K HA 0.161 4.466 4.320 -0.026 0.000 0.278 26 K C -0.251 176.405 176.600 0.094 0.000 1.027 26 K CA -0.230 56.087 56.287 0.049 0.000 0.909 26 K CB 0.606 33.118 32.500 0.020 0.000 1.062 26 K HN 0.718 nan 8.250 nan 0.000 0.465 27 D N 2.891 123.336 120.400 0.075 0.000 2.870 27 D HA -0.180 4.445 4.640 -0.026 0.000 0.228 27 D C 0.726 177.076 176.300 0.084 0.000 1.147 27 D CA 1.303 55.350 54.000 0.078 0.000 0.757 27 D CB -1.374 39.477 40.800 0.085 0.000 1.091 27 D HN 1.057 nan 8.370 nan 0.000 0.429 28 G N -0.271 108.570 108.800 0.069 0.000 2.249 28 G HA2 -0.439 3.506 3.960 -0.026 0.000 0.269 28 G HA3 -0.439 3.506 3.960 -0.026 0.000 0.269 28 G C 1.252 176.177 174.900 0.042 0.000 0.979 28 G CA 1.210 46.341 45.100 0.051 0.000 0.644 28 G HN 0.442 nan 8.290 nan 0.000 0.546 29 R N -1.921 118.620 120.500 0.069 0.000 2.576 29 R HA 0.236 4.561 4.340 -0.026 0.000 0.237 29 R C -0.192 176.066 176.300 -0.069 0.000 0.917 29 R CA -0.073 56.036 56.100 0.015 0.000 1.002 29 R CB 0.482 30.806 30.300 0.041 0.000 1.428 29 R HN 0.385 nan 8.270 nan 0.000 0.603 30 Y N 2.380 122.672 120.300 -0.014 0.000 2.330 30 Y HA 0.347 4.881 4.550 -0.026 0.000 0.336 30 Y C 0.576 176.456 175.900 -0.033 0.000 1.036 30 Y CA -0.681 57.405 58.100 -0.023 0.000 1.125 30 Y CB 1.095 39.540 38.460 -0.025 0.000 1.194 30 Y HN -0.112 nan 8.280 nan 0.000 0.469 31 R N 3.692 124.203 120.500 0.018 0.000 2.778 31 R HA 0.921 5.246 4.340 -0.026 0.000 0.277 31 R C -1.839 174.461 176.300 -0.000 0.000 0.977 31 R CA -0.848 55.251 56.100 -0.002 0.000 0.950 31 R CB 1.600 31.877 30.300 -0.037 0.000 1.165 31 R HN 0.609 nan 8.270 nan 0.000 0.474 32 L N 0.363 121.564 121.223 -0.037 0.000 2.327 32 L HA 0.659 4.984 4.340 -0.026 0.000 0.258 32 L C 0.370 177.196 176.870 -0.074 0.000 1.024 32 L CA -1.419 53.385 54.840 -0.060 0.000 0.825 32 L CB 2.089 44.086 42.059 -0.104 0.000 1.386 32 L HN 0.891 nan 8.230 nan 0.000 0.417 33 G N 0.186 108.939 108.800 -0.078 0.000 2.537 33 G HA2 0.612 4.557 3.960 -0.026 0.000 0.273 33 G HA3 0.612 4.557 3.960 -0.026 0.000 0.273 33 G C -0.502 174.333 174.900 -0.108 0.000 1.189 33 G CA -0.610 44.444 45.100 -0.077 0.000 0.881 33 G HN 0.417 nan 8.290 nan 0.000 0.535 34 I N 1.799 122.316 120.570 -0.088 0.000 2.371 34 I HA 0.179 4.334 4.170 -0.026 0.000 0.290 34 I C -1.794 174.185 176.117 -0.230 0.000 1.028 34 I CA -1.538 59.701 61.300 -0.102 0.000 1.345 34 I CB 1.552 39.557 38.000 0.009 0.000 1.407 34 I HN 0.233 nan 8.210 nan 0.000 0.501 35 P HA 0.046 nan 4.420 nan 0.000 0.269 35 P C -0.277 176.653 177.300 -0.616 0.000 1.217 35 P CA -0.206 62.516 63.100 -0.631 0.000 0.783 35 P CB 0.445 31.569 31.700 -0.959 0.000 0.898 36 L N 2.350 123.361 121.223 -0.354 0.000 2.672 36 L HA 0.086 4.411 4.340 -0.026 0.000 0.238 36 L C 0.884 177.701 176.870 -0.088 0.000 1.392 36 L CA -0.104 54.637 54.840 -0.165 0.000 1.238 36 L CB -0.991 41.019 42.059 -0.082 0.000 1.548 36 L HN 0.446 nan 8.230 nan 0.000 0.423 37 Y N 0.287 120.607 120.300 0.034 0.000 2.139 37 Y HA -0.326 4.213 4.550 -0.018 0.000 0.282 37 Y C 2.797 178.725 175.900 0.047 0.000 1.179 37 Y CA 1.709 59.843 58.100 0.056 0.000 1.161 37 Y CB -0.573 37.937 38.460 0.084 0.000 0.970 37 Y HN 0.571 nan 8.280 nan 0.000 0.511 38 S N -1.398 114.420 115.700 0.198 0.000 2.593 38 S HA 0.005 4.460 4.470 -0.026 0.000 0.217 38 S C 1.264 175.906 174.600 0.070 0.000 0.966 38 S CA 0.572 58.841 58.200 0.115 0.000 0.914 38 S CB -0.011 63.248 63.200 0.098 0.000 0.776 38 S HN 0.524 nan 8.310 nan 0.000 0.523 39 Q N 0.488 120.323 119.800 0.059 0.000 2.471 39 Q HA 0.344 4.669 4.340 -0.026 0.000 0.259 39 Q C -0.469 175.549 176.000 0.031 0.000 0.850 39 Q CA 0.013 55.836 55.803 0.035 0.000 0.981 39 Q CB 0.300 29.050 28.738 0.021 0.000 1.180 39 Q HN 0.325 nan 8.270 nan 0.000 0.571 40 N N 0.973 119.692 118.700 0.033 0.000 2.438 40 N HA 0.115 4.840 4.740 -0.026 0.000 0.282 40 N C 0.309 175.864 175.510 0.076 0.000 1.037 40 N CA -0.143 52.928 53.050 0.035 0.000 0.942 40 N CB 1.706 40.199 38.487 0.010 0.000 1.136 40 N HN 0.051 nan 8.380 nan 0.000 0.481 41 I N 2.462 123.078 120.570 0.076 0.000 2.493 41 I HA -0.200 3.955 4.170 -0.026 0.000 0.254 41 I C 1.330 177.561 176.117 0.189 0.000 1.160 41 I CA 1.542 62.920 61.300 0.130 0.000 1.445 41 I CB 0.055 38.102 38.000 0.078 0.000 1.086 41 I HN 0.484 nan 8.210 nan 0.000 0.433 42 E N -0.264 120.009 120.200 0.122 0.000 2.047 42 E HA -0.116 4.219 4.350 -0.026 0.000 0.191 42 E C 2.240 178.955 176.600 0.191 0.000 0.987 42 E CA 1.516 57.998 56.400 0.137 0.000 0.799 42 E CB -0.766 28.974 29.700 0.067 0.000 0.752 42 E HN 0.333 nan 8.360 nan 0.000 0.449 43 S N 0.697 116.481 115.700 0.140 0.000 2.355 43 S HA -0.104 4.351 4.470 -0.026 0.000 0.222 43 S C 2.136 176.940 174.600 0.340 0.000 1.031 43 S CA 1.003 59.300 58.200 0.162 0.000 0.993 43 S CB -0.469 62.723 63.200 -0.014 0.000 0.859 43 S HN 0.431 nan 8.310 nan 0.000 0.453 44 A N 0.771 123.763 122.820 0.287 0.000 1.972 44 A HA -0.124 4.180 4.320 -0.026 0.000 0.219 44 A C 1.837 179.548 177.584 0.212 0.000 1.169 44 A CA 0.961 53.152 52.037 0.258 0.000 0.635 44 A CB -0.823 18.286 19.000 0.182 0.000 0.810 44 A HN 0.746 nan 8.150 nan 0.000 0.446 45 W N 0.701 122.069 121.300 0.113 0.000 2.425 45 W HA -0.138 4.512 4.660 -0.016 0.000 0.277 45 W C 2.020 178.614 176.519 0.125 0.000 1.231 45 W CA 1.540 58.941 57.345 0.093 0.000 1.248 45 W CB -0.124 29.377 29.460 0.068 0.000 1.117 45 W HN 0.573 nan 8.180 nan 0.000 0.568 46 Q N -0.432 119.547 119.800 0.297 0.000 2.170 46 Q HA -0.183 4.142 4.340 -0.026 0.000 0.203 46 Q C 2.055 178.203 176.000 0.247 0.000 0.976 46 Q CA 1.580 57.569 55.803 0.309 0.000 0.858 46 Q CB -0.480 28.503 28.738 0.409 0.000 0.907 46 Q HN 0.117 nan 8.270 nan 0.000 0.433 47 V N 0.169 120.191 119.914 0.181 0.000 2.358 47 V HA -0.215 3.890 4.120 -0.026 0.000 0.246 47 V C 2.256 178.213 176.094 -0.229 0.000 1.047 47 V CA 1.285 63.556 62.300 -0.049 0.000 1.035 47 V CB -0.449 31.341 31.823 -0.054 0.000 0.658 47 V HN 0.168 nan 8.190 nan 0.000 0.452 48 V N 0.169 119.880 119.914 -0.338 0.000 2.255 48 V HA -0.299 3.806 4.120 -0.026 0.000 0.247 48 V C 2.362 178.243 176.094 -0.356 0.000 1.051 48 V CA 2.283 64.275 62.300 -0.514 0.000 1.018 48 V CB -0.655 30.458 31.823 -1.185 0.000 0.641 48 V HN 0.631 nan 8.190 nan 0.000 0.445 49 E N -0.591 119.449 120.200 -0.267 0.000 2.418 49 E HA -0.188 4.147 4.350 -0.026 0.000 0.197 49 E C 2.046 178.570 176.600 -0.126 0.000 1.026 49 E CA 0.517 56.847 56.400 -0.117 0.000 0.862 49 E CB 0.025 29.737 29.700 0.019 0.000 0.799 49 E HN 0.377 nan 8.360 nan 0.000 0.518 50 K N 0.966 121.250 120.400 -0.194 0.000 2.067 50 K HA 0.025 4.330 4.320 -0.026 0.000 0.203 50 K C 0.505 176.901 176.600 -0.341 0.000 1.048 50 K CA 0.318 56.424 56.287 -0.303 0.000 0.954 50 K CB -0.165 31.974 32.500 -0.602 0.000 0.737 50 K HN -0.041 nan 8.250 nan 0.000 0.444 51 L N 2.548 123.566 121.223 -0.341 0.000 2.578 51 L HA -0.062 4.263 4.340 -0.026 0.000 0.279 51 L C 0.968 177.619 176.870 -0.365 0.000 1.227 51 L CA 0.360 54.989 54.840 -0.352 0.000 0.900 51 L CB 0.360 42.277 42.059 -0.237 0.000 1.144 51 L HN 0.349 nan 8.230 nan 0.000 0.496 52 E N 2.189 122.041 120.200 -0.580 0.000 2.502 52 E HA -0.032 4.303 4.350 -0.026 0.000 0.194 52 E C -0.693 175.669 176.600 -0.395 0.000 1.062 52 E CA 0.303 56.404 56.400 -0.498 0.000 0.867 52 E CB 0.183 29.569 29.700 -0.525 0.000 0.888 52 E HN 0.415 nan 8.360 nan 0.000 0.510 53 Y N 0.838 121.114 120.300 -0.040 0.000 2.519 53 Y HA 0.204 4.732 4.550 -0.036 0.000 0.324 53 Y C 0.711 176.638 175.900 0.046 0.000 1.214 53 Y CA -1.630 56.478 58.100 0.013 0.000 1.260 53 Y CB 0.361 38.834 38.460 0.022 0.000 1.311 53 Y HN -0.220 nan 8.280 nan 0.000 0.505 54 D N 0.559 121.142 120.400 0.305 0.000 2.399 54 D HA 0.328 4.953 4.640 -0.026 0.000 0.241 54 D C -0.716 175.814 176.300 0.383 0.000 1.133 54 D CA 0.258 54.416 54.000 0.264 0.000 0.890 54 D CB 1.244 42.152 40.800 0.180 0.000 1.201 54 D HN 0.171 nan 8.370 nan 0.000 0.432 55 V N 1.764 121.822 119.914 0.240 0.000 2.789 55 V HA 0.404 4.509 4.120 -0.026 0.000 0.311 55 V C -0.046 176.170 176.094 0.204 0.000 1.073 55 V CA -0.871 61.522 62.300 0.155 0.000 0.921 55 V CB 2.429 34.230 31.823 -0.038 0.000 1.009 55 V HN 0.375 nan 8.190 nan 0.000 0.426 56 K N 2.503 123.034 120.400 0.218 0.000 2.443 56 K HA 0.786 5.091 4.320 -0.026 0.000 0.252 56 K C -1.924 174.792 176.600 0.193 0.000 0.933 56 K CA -0.486 55.950 56.287 0.249 0.000 0.792 56 K CB 2.235 34.950 32.500 0.360 0.000 1.185 56 K HN 0.487 nan 8.250 nan 0.000 0.425 57 V N 3.208 123.248 119.914 0.210 0.000 2.407 57 V HA 0.352 4.457 4.120 -0.026 0.000 0.291 57 V C -0.619 175.639 176.094 0.272 0.000 1.018 57 V CA -0.695 61.743 62.300 0.230 0.000 0.842 57 V CB 1.621 33.607 31.823 0.271 0.000 0.996 57 V HN 0.818 nan 8.190 nan 0.000 0.426 58 T N 5.071 119.790 114.554 0.276 0.000 2.797 58 T HA 0.405 4.740 4.350 -0.026 0.000 0.279 58 T C -0.375 174.449 174.700 0.207 0.000 0.991 58 T CA -0.585 61.653 62.100 0.230 0.000 0.979 58 T CB 1.420 70.405 68.868 0.196 0.000 0.943 58 T HN 0.597 nan 8.240 nan 0.000 0.444 59 K N 3.259 123.716 120.400 0.095 0.000 2.339 59 K HA 0.521 4.826 4.320 -0.026 0.000 0.264 59 K C -0.233 176.286 176.600 -0.135 0.000 0.986 59 K CA -0.452 55.714 56.287 -0.202 0.000 0.866 59 K CB 0.840 33.266 32.500 -0.123 0.000 1.103 59 K HN 0.831 nan 8.250 nan 0.000 0.441 60 T N -0.485 113.964 114.554 -0.174 0.000 2.910 60 T HA 0.327 4.662 4.350 -0.026 0.000 0.287 60 T C 0.325 174.961 174.700 -0.107 0.000 1.050 60 T CA -0.737 61.314 62.100 -0.082 0.000 1.011 60 T CB 1.276 70.133 68.868 -0.019 0.000 1.195 60 T HN 0.445 nan 8.240 nan 0.000 0.540 61 D N 0.124 120.488 120.400 -0.061 0.000 2.354 61 D HA 0.157 4.782 4.640 -0.026 0.000 0.209 61 D C 1.131 177.402 176.300 -0.048 0.000 1.015 61 D CA 0.126 54.093 54.000 -0.055 0.000 0.867 61 D CB -0.072 40.708 40.800 -0.034 0.000 0.933 61 D HN 0.529 nan 8.370 nan 0.000 0.520 62 L N -1.001 120.196 121.223 -0.043 0.000 2.543 62 L HA 0.465 4.789 4.340 -0.026 0.000 0.231 62 L C 0.122 176.956 176.870 -0.060 0.000 1.194 62 L CA -0.551 54.262 54.840 -0.044 0.000 0.823 62 L CB 0.187 42.224 42.059 -0.035 0.000 1.374 62 L HN -0.354 nan 8.230 nan 0.000 0.507 63 K N -0.021 120.332 120.400 -0.078 0.000 2.371 63 K HA 0.579 4.884 4.320 -0.026 0.000 0.251 63 K C -2.589 173.896 176.600 -0.191 0.000 0.934 63 K CA -1.866 54.363 56.287 -0.096 0.000 0.798 63 K CB 1.487 33.944 32.500 -0.072 0.000 1.204 63 K HN 0.750 nan 8.250 nan 0.000 0.427 64 P HA 0.029 nan 4.420 nan 0.000 0.272 64 P C -0.117 177.182 177.300 -0.002 0.000 1.223 64 P CA -0.203 62.855 63.100 -0.069 0.000 0.784 64 P CB 1.185 32.879 31.700 -0.011 0.000 0.923 65 K N 1.075 121.476 120.400 0.002 0.000 2.032 65 K HA -0.142 4.163 4.320 -0.026 0.000 0.209 65 K C 0.064 176.540 176.600 -0.206 0.000 1.048 65 K CA 1.327 57.545 56.287 -0.116 0.000 0.927 65 K CB -0.166 32.240 32.500 -0.156 0.000 0.712 65 K HN 0.439 nan 8.250 nan 0.000 0.441 66 Y N 0.218 120.599 120.300 0.136 0.000 2.420 66 Y HA 0.305 4.840 4.550 -0.025 0.000 0.334 66 Y C -0.219 175.792 175.900 0.185 0.000 1.094 66 Y CA -0.628 57.558 58.100 0.143 0.000 1.126 66 Y CB 1.845 40.371 38.460 0.110 0.000 1.217 66 Y HN 0.019 nan 8.280 nan 0.000 0.462 67 Q N 1.828 121.800 119.800 0.286 0.000 2.347 67 Q HA 0.748 5.072 4.340 -0.026 0.000 0.271 67 Q C -2.214 173.786 176.000 -0.001 0.000 1.064 67 Q CA -0.752 55.080 55.803 0.048 0.000 0.800 67 Q CB 2.272 31.028 28.738 0.030 0.000 1.304 67 Q HN 0.596 nan 8.270 nan 0.000 0.438 68 V N 3.585 123.381 119.914 -0.196 0.000 2.656 68 V HA 0.448 4.552 4.120 -0.026 0.000 0.307 68 V C -0.972 174.891 176.094 -0.386 0.000 1.051 68 V CA -0.669 61.535 62.300 -0.161 0.000 0.893 68 V CB 2.003 33.753 31.823 -0.123 0.000 0.999 68 V HN 0.790 nan 8.190 nan 0.000 0.426 69 H N 3.125 122.051 119.070 -0.239 0.000 2.505 69 H HA 0.561 5.100 4.556 -0.028 0.000 0.338 69 H C -1.132 173.846 175.328 -0.585 0.000 1.057 69 H CA -0.376 55.376 56.048 -0.493 0.000 1.202 69 H CB 2.260 31.673 29.762 -0.583 0.000 1.466 69 H HN 0.366 nan 8.280 nan 0.000 0.499 70 V N 5.358 124.963 119.914 -0.514 0.000 2.350 70 V HA 0.128 4.233 4.120 -0.026 0.000 0.285 70 V C -0.319 175.495 176.094 -0.466 0.000 1.014 70 V CA -0.679 61.424 62.300 -0.328 0.000 0.831 70 V CB 0.635 32.365 31.823 -0.155 0.000 1.000 70 V HN 0.546 nan 8.190 nan 0.000 0.433 71 F N 4.154 124.096 119.950 -0.014 0.000 2.619 71 F HA 0.284 4.790 4.527 -0.035 0.000 0.350 71 F C 0.547 176.193 175.800 -0.257 0.000 1.259 71 F CA -0.208 57.745 58.000 -0.079 0.000 1.204 71 F CB 0.294 39.285 39.000 -0.015 0.000 1.556 71 F HN 0.202 nan 8.300 nan 0.000 0.650 72 V N 5.672 125.350 119.914 -0.393 0.000 2.530 72 V HA 0.066 4.171 4.120 -0.026 0.000 0.282 72 V C -0.856 175.058 176.094 -0.300 0.000 1.048 72 V CA -1.253 60.612 62.300 -0.726 0.000 0.997 72 V CB 1.401 32.823 31.823 -0.668 0.000 0.987 72 V HN 0.382 nan 8.190 nan 0.000 0.477 73 P HA -0.214 nan 4.420 nan 0.000 0.217 73 P C 1.605 178.861 177.300 -0.073 0.000 1.158 73 P CA 2.061 65.112 63.100 -0.082 0.000 0.887 73 P CB 0.104 31.779 31.700 -0.042 0.000 0.792 74 G N -0.227 108.513 108.800 -0.099 0.000 2.469 74 G HA2 0.065 4.010 3.960 -0.026 0.000 0.220 74 G HA3 0.065 4.010 3.960 -0.026 0.000 0.220 74 G C 0.741 175.603 174.900 -0.063 0.000 1.136 74 G CA 1.006 46.062 45.100 -0.074 0.000 0.759 74 G HN 0.770 nan 8.290 nan 0.000 0.562 75 G N -1.959 106.792 108.800 -0.081 0.000 2.238 75 G HA2 0.409 4.354 3.960 -0.026 0.000 0.276 75 G HA3 0.409 4.354 3.960 -0.026 0.000 0.276 75 G C -0.699 174.148 174.900 -0.088 0.000 1.744 75 G CA -0.184 44.885 45.100 -0.051 0.000 0.912 75 G HN 0.803 nan 8.290 nan 0.000 0.744 76 V N 2.032 121.918 119.914 -0.046 0.000 2.902 76 V HA 0.196 4.301 4.120 -0.026 0.000 0.297 76 V C -0.048 175.918 176.094 -0.214 0.000 1.230 76 V CA 0.323 62.524 62.300 -0.165 0.000 1.344 76 V CB 0.485 32.234 31.823 -0.124 0.000 0.889 76 V HN 0.580 nan 8.190 nan 0.000 0.515 77 K N 7.532 127.750 120.400 -0.303 0.000 2.293 77 K HA 0.492 4.797 4.320 -0.026 0.000 0.267 77 K C -0.492 175.891 176.600 -0.362 0.000 1.010 77 K CA -0.454 55.670 56.287 -0.270 0.000 0.875 77 K CB 1.555 33.915 32.500 -0.234 0.000 1.106 77 K HN 0.829 nan 8.250 nan 0.000 0.450 78 M N 2.002 121.371 119.600 -0.386 0.000 2.383 78 M HA 0.545 5.010 4.480 -0.026 0.000 0.325 78 M C -0.632 175.354 176.300 -0.524 0.000 1.092 78 M CA -0.799 54.142 55.300 -0.598 0.000 0.961 78 M CB 1.797 33.928 32.600 -0.781 0.000 1.672 78 M HN 0.241 nan 8.290 nan 0.000 0.438 79 V N 0.061 119.641 119.914 -0.555 0.000 3.141 79 V HA 0.798 4.903 4.120 -0.026 0.000 0.312 79 V C -1.263 174.498 176.094 -0.556 0.000 1.157 79 V CA -0.770 61.271 62.300 -0.432 0.000 1.041 79 V CB 1.960 33.659 31.823 -0.207 0.000 1.071 79 V HN 0.893 nan 8.190 nan 0.000 0.441 80 F N 0.095 120.019 119.950 -0.042 0.000 2.598 80 F HA 1.019 5.533 4.527 -0.021 0.000 0.327 80 F C 0.421 176.239 175.800 0.030 0.000 1.057 80 F CA 0.125 58.126 58.000 0.001 0.000 0.957 80 F CB 2.178 41.177 39.000 -0.002 0.000 1.278 80 F HN 1.133 nan 8.300 nan 0.000 0.484 81 A N 0.737 123.740 122.820 0.305 0.000 2.549 81 A HA 0.523 4.828 4.320 -0.026 0.000 0.291 81 A C -0.285 177.451 177.584 0.255 0.000 1.034 81 A CA -0.603 51.559 52.037 0.208 0.000 0.655 81 A CB 1.088 20.172 19.000 0.140 0.000 1.299 81 A HN 0.554 nan 8.150 nan 0.000 0.427 82 E N 0.295 120.616 120.200 0.201 0.000 2.478 82 E HA 0.099 4.434 4.350 -0.026 0.000 0.194 82 E C 0.552 177.366 176.600 0.356 0.000 1.045 82 E CA 1.498 58.037 56.400 0.232 0.000 0.868 82 E CB 0.348 30.129 29.700 0.135 0.000 0.885 82 E HN 0.858 nan 8.360 nan 0.000 0.505 83 T N -4.339 110.360 114.554 0.241 0.000 2.903 83 T HA 0.643 4.978 4.350 -0.026 0.000 0.299 83 T C 0.971 175.428 174.700 -0.405 0.000 1.093 83 T CA -0.272 61.829 62.100 0.001 0.000 1.002 83 T CB 2.004 70.871 68.868 -0.002 0.000 1.127 83 T HN -0.154 nan 8.240 nan 0.000 0.488 84 A N 1.507 123.722 122.820 -1.009 0.000 1.902 84 A HA 0.174 4.479 4.320 -0.026 0.000 0.217 84 A C -0.485 176.962 177.584 -0.229 0.000 1.181 84 A CA 1.274 52.854 52.037 -0.762 0.000 0.623 84 A CB -1.903 16.716 19.000 -0.636 0.000 0.818 84 A HN 0.711 nan 8.150 nan 0.000 0.443 85 P HA -0.170 nan 4.420 nan 0.000 0.215 85 P C 1.723 179.025 177.300 0.002 0.000 1.157 85 P CA 1.527 64.623 63.100 -0.006 0.000 0.868 85 P CB -0.118 31.596 31.700 0.023 0.000 0.788 86 M N -0.332 119.264 119.600 -0.007 0.000 2.175 86 M HA 0.008 4.473 4.480 -0.026 0.000 0.264 86 M C 1.890 178.195 176.300 0.007 0.000 1.063 86 M CA 1.590 56.901 55.300 0.018 0.000 1.119 86 M CB -1.446 31.175 32.600 0.035 0.000 1.377 86 M HN -0.168 nan 8.290 nan 0.000 0.415 87 A N -0.067 122.749 122.820 -0.006 0.000 1.930 87 A HA -0.097 4.207 4.320 -0.026 0.000 0.217 87 A C 2.228 179.785 177.584 -0.045 0.000 1.175 87 A CA 1.732 53.767 52.037 -0.003 0.000 0.627 87 A CB -1.009 18.016 19.000 0.042 0.000 0.815 87 A HN 0.569 nan 8.150 nan 0.000 0.443 88 I N -0.691 119.847 120.570 -0.053 0.000 2.179 88 I HA -0.324 3.831 4.170 -0.026 0.000 0.242 88 I C 2.500 178.574 176.117 -0.072 0.000 1.088 88 I CA 1.222 62.474 61.300 -0.081 0.000 1.357 88 I CB -0.369 37.579 38.000 -0.087 0.000 1.051 88 I HN 0.389 nan 8.210 nan 0.000 0.409 89 C N 0.741 120.023 119.300 -0.031 0.000 2.429 89 C HA -0.144 4.301 4.460 -0.026 0.000 0.277 89 C C 2.706 177.673 174.990 -0.038 0.000 1.262 89 C CA 0.749 59.752 59.018 -0.024 0.000 1.733 89 C CB -0.963 26.794 27.740 0.029 0.000 2.010 89 C HN 0.422 nan 8.230 nan 0.000 0.483 90 K N 0.551 120.933 120.400 -0.031 0.000 2.103 90 K HA -0.100 4.205 4.320 -0.026 0.000 0.207 90 K C 2.181 178.737 176.600 -0.073 0.000 1.048 90 K CA 1.700 57.964 56.287 -0.038 0.000 0.930 90 K CB -0.474 32.011 32.500 -0.025 0.000 0.716 90 K HN 0.614 nan 8.250 nan 0.000 0.444 91 G N 0.843 109.584 108.800 -0.098 0.000 2.421 91 G HA2 -0.177 3.768 3.960 -0.026 0.000 0.217 91 G HA3 -0.177 3.768 3.960 -0.026 0.000 0.217 91 G C 1.583 176.417 174.900 -0.110 0.000 1.143 91 G CA 0.740 45.761 45.100 -0.132 0.000 0.784 91 G HN 0.333 nan 8.290 nan 0.000 0.541 92 A N 0.659 123.419 122.820 -0.100 0.000 1.898 92 A HA 0.166 4.471 4.320 -0.026 0.000 0.216 92 A C 2.366 179.903 177.584 -0.080 0.000 1.181 92 A CA 0.963 52.940 52.037 -0.100 0.000 0.620 92 A CB -0.336 18.582 19.000 -0.136 0.000 0.819 92 A HN 0.333 nan 8.150 nan 0.000 0.442 93 L N -0.888 120.294 121.223 -0.070 0.000 2.156 93 L HA -0.124 4.201 4.340 -0.026 0.000 0.208 93 L C 2.994 179.836 176.870 -0.048 0.000 1.095 93 L CA 0.866 55.675 54.840 -0.051 0.000 0.770 93 L CB -0.532 41.507 42.059 -0.034 0.000 0.914 93 L HN 0.439 nan 8.230 nan 0.000 0.439 94 A N 0.258 123.040 122.820 -0.064 0.000 1.969 94 A HA -0.172 4.132 4.320 -0.026 0.000 0.218 94 A C 2.446 179.986 177.584 -0.074 0.000 1.169 94 A CA 1.652 53.644 52.037 -0.075 0.000 0.635 94 A CB -0.503 18.434 19.000 -0.105 0.000 0.810 94 A HN 0.506 nan 8.150 nan 0.000 0.445 95 S N -0.321 115.343 115.700 -0.059 0.000 2.555 95 S HA 0.040 4.495 4.470 -0.026 0.000 0.230 95 S C 0.935 175.544 174.600 0.015 0.000 0.978 95 S CA 0.924 59.109 58.200 -0.025 0.000 0.934 95 S CB -0.571 62.684 63.200 0.093 0.000 0.766 95 S HN 1.071 nan 8.310 nan 0.000 0.533 96 V N -2.458 117.450 119.914 -0.010 0.000 2.915 96 V HA 0.402 4.507 4.120 -0.026 0.000 0.364 96 V C -0.653 175.434 176.094 -0.013 0.000 1.354 96 V CA -0.518 61.778 62.300 -0.007 0.000 1.213 96 V CB -1.075 30.735 31.823 -0.022 0.000 1.268 96 V HN 0.160 nan 8.190 nan 0.000 0.557 97 D N 1.324 121.710 120.400 -0.023 0.000 2.697 97 D HA -0.174 4.451 4.640 -0.026 0.000 0.238 97 D C -0.223 176.071 176.300 -0.010 0.000 1.152 97 D CA 1.218 55.206 54.000 -0.021 0.000 0.666 97 D CB -1.026 39.769 40.800 -0.008 0.000 1.037 97 D HN 0.693 nan 8.370 nan 0.000 0.423 98 I N 0.614 121.174 120.570 -0.017 0.000 2.649 98 I HA 0.112 4.266 4.170 -0.026 0.000 0.275 98 I C 0.494 176.601 176.117 -0.017 0.000 1.153 98 I CA -0.762 60.535 61.300 -0.005 0.000 1.069 98 I CB 1.351 39.351 38.000 0.000 0.000 1.227 98 I HN -0.190 nan 8.210 nan 0.000 0.505 99 E N 5.284 125.471 120.200 -0.022 0.000 2.392 99 E HA 0.544 4.879 4.350 -0.026 0.000 0.259 99 E C -1.105 175.488 176.600 -0.012 0.000 1.108 99 E CA 0.180 56.562 56.400 -0.030 0.000 0.916 99 E CB 0.912 30.587 29.700 -0.042 0.000 0.989 99 E HN 0.405 nan 8.360 nan 0.000 0.432 100 L N 2.890 124.107 121.223 -0.010 0.000 2.482 100 L HA 0.360 4.685 4.340 -0.026 0.000 0.269 100 L C -0.493 176.385 176.870 0.013 0.000 0.967 100 L CA -0.928 53.915 54.840 0.006 0.000 0.851 100 L CB 1.689 43.753 42.059 0.009 0.000 1.242 100 L HN 0.432 nan 8.230 nan 0.000 0.404 101 Q N 0.000 119.811 119.800 0.018 0.000 2.315 101 Q HA 0.000 4.325 4.340 -0.026 0.000 0.214 101 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 101 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 101 Q HN 0.000 nan 8.270 nan 0.000 0.481