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 3e2u_1_C DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGATLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE RKYFTCDEGH GIFVRQSQIQ VF 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.308 177.300 0.013 0.000 0.000 26 P CA 0.000 63.105 63.100 0.008 0.000 0.000 26 P CB 0.000 31.706 31.700 0.010 0.000 0.000 27 L N 1.656 122.889 121.223 0.017 0.000 2.319 27 L HA 0.740 5.080 4.340 0.000 0.000 0.281 27 L C -0.313 176.570 176.870 0.022 0.000 1.005 27 L CA -0.493 54.362 54.840 0.025 0.000 0.828 27 L CB 0.870 42.950 42.059 0.034 0.000 1.227 27 L HN -0.040 nan 8.230 nan 0.000 0.415 28 R N 2.453 122.963 120.500 0.017 0.000 2.922 28 R HA 0.674 5.014 4.340 0.000 0.000 0.256 28 R C -1.170 175.135 176.300 0.007 0.000 1.138 28 R CA -1.110 54.995 56.100 0.009 0.000 0.995 28 R CB 1.698 31.999 30.300 0.001 0.000 1.226 28 R HN 0.360 nan 8.270 nan 0.000 0.481 29 V N 1.480 121.393 119.914 -0.001 0.000 2.585 29 V HA 0.242 4.362 4.120 0.000 0.000 0.296 29 V C 1.134 177.222 176.094 -0.009 0.000 1.035 29 V CA 2.309 64.606 62.300 -0.005 0.000 1.084 29 V CB 0.747 32.566 31.823 -0.007 0.000 0.953 29 V HN 1.037 nan 8.190 nan 0.000 0.483 30 G N 4.187 112.977 108.800 -0.017 0.000 2.308 30 G HA2 -0.239 3.721 3.960 0.000 0.000 0.221 30 G HA3 -0.239 3.721 3.960 0.000 0.000 0.221 30 G C 0.565 175.456 174.900 -0.016 0.000 1.032 30 G CA 0.085 45.174 45.100 -0.018 0.000 0.623 30 G HN 0.768 nan 8.290 nan 0.000 0.506 31 S N 2.175 117.872 115.700 -0.006 0.000 2.561 31 S HA 0.322 4.792 4.470 0.000 0.000 0.294 31 S C 0.729 175.340 174.600 0.018 0.000 1.294 31 S CA 0.082 58.284 58.200 0.003 0.000 1.055 31 S CB 0.536 63.749 63.200 0.021 0.000 0.819 31 S HN 0.466 nan 8.310 nan 0.000 0.503 32 R N 1.986 122.492 120.500 0.010 0.000 2.308 32 R HA 0.457 4.797 4.340 0.000 0.000 0.305 32 R C -0.112 176.337 176.300 0.249 0.000 1.053 32 R CA -0.330 55.818 56.100 0.079 0.000 0.957 32 R CB 0.771 31.017 30.300 -0.091 0.000 1.022 32 R HN 0.528 nan 8.270 nan 0.000 0.461 33 V N -1.129 118.995 119.914 0.350 0.000 3.130 33 V HA 0.588 4.708 4.120 0.000 0.000 0.310 33 V C -0.441 175.723 176.094 0.116 0.000 1.158 33 V CA -0.996 61.489 62.300 0.308 0.000 1.029 33 V CB 2.545 34.449 31.823 0.136 0.000 1.057 33 V HN 0.725 nan 8.190 nan 0.000 0.436 34 E N 1.302 121.425 120.200 -0.128 0.000 2.199 34 E HA 0.547 4.897 4.350 0.000 0.000 0.269 34 E C -1.481 175.035 176.600 -0.139 0.000 0.899 34 E CA -0.778 55.426 56.400 -0.326 0.000 0.772 34 E CB 2.393 31.709 29.700 -0.641 0.000 1.155 34 E HN 0.698 nan 8.360 nan 0.000 0.408 35 V N 6.165 126.020 119.914 -0.099 0.000 2.415 35 V HA 0.079 4.199 4.120 0.000 0.000 0.267 35 V C 0.645 176.677 176.094 -0.104 0.000 1.042 35 V CA 0.040 62.306 62.300 -0.055 0.000 1.000 35 V CB -0.050 31.776 31.823 0.004 0.000 1.015 35 V HN 0.619 nan 8.190 nan 0.000 0.478 36 I N 5.410 125.935 120.570 -0.074 0.000 2.775 36 I HA 0.269 4.439 4.170 0.000 0.000 0.290 36 I C 1.596 177.658 176.117 -0.091 0.000 1.203 36 I CA 1.686 62.938 61.300 -0.080 0.000 1.433 36 I CB 0.048 38.020 38.000 -0.047 0.000 1.354 36 I HN 0.864 nan 8.210 nan 0.000 0.579 37 G N 4.889 113.627 108.800 -0.103 0.000 4.039 37 G HA2 -0.346 3.614 3.960 0.000 0.000 0.220 37 G HA3 -0.346 3.614 3.960 0.000 0.000 0.220 37 G C 1.149 175.948 174.900 -0.168 0.000 1.391 37 G CA 0.375 45.411 45.100 -0.106 0.000 0.920 37 G HN 0.610 nan 8.290 nan 0.000 0.599 38 K N 1.598 121.857 120.400 -0.235 0.000 2.211 38 K HA 0.252 4.572 4.320 0.000 0.000 0.203 38 K C 1.974 178.202 176.600 -0.620 0.000 1.050 38 K CA 1.078 57.087 56.287 -0.464 0.000 0.945 38 K CB -0.236 31.937 32.500 -0.544 0.000 0.732 38 K HN 1.747 nan 8.250 nan 0.000 0.451 39 G N 2.596 111.164 108.800 -0.387 0.000 2.168 39 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 39 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 39 G C -0.343 174.419 174.900 -0.231 0.000 0.997 39 G CA 0.199 45.126 45.100 -0.287 0.000 0.708 39 G HN 0.395 nan 8.290 nan 0.000 0.520 40 H N 0.462 119.467 119.070 -0.108 0.000 2.819 40 H HA 0.443 4.999 4.556 0.000 0.000 0.303 40 H C 1.106 176.359 175.328 -0.124 0.000 1.058 40 H CA -0.069 55.922 56.048 -0.096 0.000 1.471 40 H CB 0.517 30.237 29.762 -0.071 0.000 1.480 40 H HN 0.404 nan 8.280 nan 0.000 0.517 41 R N 1.470 121.981 120.500 0.017 0.000 2.428 41 R HA 0.617 4.957 4.340 0.000 0.000 0.294 41 R C 0.545 176.881 176.300 0.061 0.000 1.000 41 R CA -0.496 55.594 56.100 -0.017 0.000 0.960 41 R CB 1.633 31.949 30.300 0.027 0.000 1.076 41 R HN 0.800 nan 8.270 nan 0.000 0.475 42 G N -0.082 108.774 108.800 0.092 0.000 2.721 42 G HA2 0.426 4.386 3.960 0.000 0.000 0.296 42 G HA3 0.426 4.386 3.960 0.000 0.000 0.296 42 G C -1.387 173.559 174.900 0.077 0.000 1.383 42 G CA -0.502 44.639 45.100 0.069 0.000 0.788 42 G HN 0.403 nan 8.290 nan 0.000 0.500 43 T N 0.551 115.113 114.554 0.012 0.000 2.812 43 T HA 0.444 4.794 4.350 0.000 0.000 0.282 43 T C -0.029 174.623 174.700 -0.079 0.000 0.990 43 T CA -0.355 61.735 62.100 -0.016 0.000 0.960 43 T CB 1.747 70.594 68.868 -0.035 0.000 0.948 43 T HN 0.479 nan 8.240 nan 0.000 0.438 44 V N 3.315 123.200 119.914 -0.047 0.000 2.393 44 V HA 0.203 4.323 4.120 0.000 0.000 0.257 44 V C 1.369 177.395 176.094 -0.114 0.000 1.040 44 V CA 0.124 62.387 62.300 -0.062 0.000 1.097 44 V CB -0.545 31.278 31.823 0.001 0.000 1.101 44 V HN 1.156 nan 8.190 nan 0.000 0.479 45 A N 4.581 127.236 122.820 -0.274 0.000 2.195 45 A HA 0.246 4.566 4.320 0.000 0.000 0.210 45 A C 0.431 178.025 177.584 0.017 0.000 1.165 45 A CA 0.433 52.287 52.037 -0.305 0.000 0.806 45 A CB 0.136 18.649 19.000 -0.812 0.000 0.847 45 A HN 0.761 nan 8.150 nan 0.000 0.482 46 Y N -1.389 118.908 120.300 -0.004 0.000 2.442 46 Y HA 0.485 5.035 4.550 0.000 0.000 0.330 46 Y C -1.754 174.305 175.900 0.265 0.000 1.100 46 Y CA -1.114 57.142 58.100 0.259 0.000 1.034 46 Y CB 1.769 40.599 38.460 0.617 0.000 1.285 46 Y HN -0.111 nan 8.280 nan 0.000 0.440 47 V N 5.810 125.612 119.914 -0.187 0.000 2.532 47 V HA 0.936 5.056 4.120 0.000 0.000 0.294 47 V C -0.071 175.922 176.094 -0.169 0.000 1.036 47 V CA 0.169 62.462 62.300 -0.012 0.000 0.876 47 V CB 0.894 32.731 31.823 0.024 0.000 1.012 47 V HN 1.196 nan 8.190 nan 0.000 0.432 48 G N 3.115 111.964 108.800 0.081 0.000 2.344 48 G HA2 0.657 4.617 3.960 0.000 0.000 0.282 48 G HA3 0.657 4.617 3.960 0.000 0.000 0.282 48 G C -0.790 174.268 174.900 0.263 0.000 1.281 48 G CA 0.041 45.199 45.100 0.096 0.000 0.877 48 G HN 1.110 nan 8.290 nan 0.000 0.494 49 A N -0.686 122.249 122.820 0.192 0.000 2.304 49 A HA 0.899 5.219 4.320 0.000 0.000 0.271 49 A C 0.794 178.439 177.584 0.102 0.000 1.091 49 A CA 1.016 53.132 52.037 0.130 0.000 0.812 49 A CB 0.475 19.517 19.000 0.070 0.000 1.056 49 A HN 2.191 nan 8.150 nan 0.000 0.489 50 T N -1.893 112.565 114.554 -0.159 0.000 2.716 50 T HA 0.575 4.925 4.350 0.000 0.000 0.286 50 T C 0.456 174.904 174.700 -0.419 0.000 1.052 50 T CA -0.666 61.150 62.100 -0.473 0.000 1.024 50 T CB 0.631 68.575 68.868 -1.541 0.000 1.349 50 T HN 0.314 nan 8.240 nan 0.000 0.525 51 L N -0.285 120.735 121.223 -0.339 0.000 2.556 51 L HA 0.271 4.611 4.340 0.000 0.000 0.226 51 L C 2.054 178.820 176.870 -0.174 0.000 1.089 51 L CA 0.241 54.998 54.840 -0.137 0.000 0.864 51 L CB -0.367 41.725 42.059 0.055 0.000 1.067 51 L HN 0.720 nan 8.230 nan 0.000 0.477 52 F N 0.189 120.057 119.950 -0.137 0.000 2.456 52 F HA 0.487 5.014 4.527 0.000 0.000 0.298 52 F C 0.806 176.560 175.800 -0.077 0.000 1.104 52 F CA -0.059 57.849 58.000 -0.153 0.000 1.435 52 F CB -0.419 38.405 39.000 -0.294 0.000 1.078 52 F HN -0.062 nan 8.300 nan 0.000 0.546 53 A N 0.167 122.783 122.820 -0.340 0.000 2.590 53 A HA 0.501 4.821 4.320 0.000 0.000 0.296 53 A C 0.030 177.626 177.584 0.020 0.000 1.050 53 A CA -0.410 51.638 52.037 0.018 0.000 0.697 53 A CB -0.084 19.126 19.000 0.350 0.000 1.277 53 A HN 0.311 nan 8.150 nan 0.000 0.411 54 T N -0.141 114.441 114.554 0.046 0.000 2.701 54 T HA 0.629 4.979 4.350 0.000 0.000 0.303 54 T C 0.992 175.691 174.700 -0.002 0.000 1.030 54 T CA 1.081 63.187 62.100 0.010 0.000 1.010 54 T CB 0.558 69.425 68.868 -0.002 0.000 1.007 54 T HN 2.791 nan 8.240 nan 0.000 0.532 55 G N 0.183 108.955 108.800 -0.046 0.000 2.795 55 G HA2 -0.135 3.825 3.960 0.000 0.000 0.664 55 G HA3 -0.135 3.825 3.960 0.000 0.000 0.664 55 G C -0.572 174.251 174.900 -0.128 0.000 1.381 55 G CA -0.193 44.839 45.100 -0.114 0.000 0.853 55 G HN 0.974 nan 8.290 nan 0.000 0.545 56 K N -0.491 119.817 120.400 -0.154 0.000 2.322 56 K HA 0.449 4.769 4.320 0.000 0.000 0.283 56 K C -0.575 175.928 176.600 -0.162 0.000 1.042 56 K CA -0.431 55.816 56.287 -0.067 0.000 0.958 56 K CB 0.450 32.933 32.500 -0.028 0.000 0.984 56 K HN 0.436 nan 8.250 nan 0.000 0.473 57 W N 2.742 124.116 121.300 0.124 0.000 2.689 57 W HA 0.398 5.058 4.660 0.000 0.000 0.340 57 W C -0.998 175.777 176.519 0.426 0.000 1.060 57 W CA -0.856 56.645 57.345 0.261 0.000 1.218 57 W CB 1.835 31.402 29.460 0.179 0.000 1.410 57 W HN 0.100 nan 8.180 nan 0.000 0.528 58 V N 2.761 123.113 119.914 0.729 0.000 2.378 58 V HA 0.565 4.685 4.120 0.000 0.000 0.288 58 V C 0.331 176.674 176.094 0.416 0.000 1.016 58 V CA -0.870 61.733 62.300 0.506 0.000 0.840 58 V CB 0.935 32.920 31.823 0.271 0.000 0.994 58 V HN 0.687 nan 8.190 nan 0.000 0.431 59 G N 4.092 113.047 108.800 0.257 0.000 2.338 59 G HA2 0.534 4.495 3.960 0.000 0.000 0.295 59 G HA3 0.534 4.495 3.960 0.000 0.000 0.295 59 G C -0.652 174.099 174.900 -0.248 0.000 1.132 59 G CA -0.194 44.693 45.100 -0.355 0.000 0.922 59 G HN 0.544 nan 8.290 nan 0.000 0.427 60 V N 4.235 124.008 119.914 -0.234 0.000 2.555 60 V HA 0.374 4.494 4.120 0.000 0.000 0.302 60 V C 0.161 176.125 176.094 -0.217 0.000 1.038 60 V CA -0.783 61.400 62.300 -0.194 0.000 0.887 60 V CB 1.909 33.706 31.823 -0.044 0.000 0.991 60 V HN 0.622 nan 8.190 nan 0.000 0.434 61 I N 5.593 126.014 120.570 -0.249 0.000 2.287 61 I HA 0.291 4.461 4.170 0.000 0.000 0.290 61 I C -0.101 176.015 176.117 -0.001 0.000 1.069 61 I CA -0.187 61.046 61.300 -0.112 0.000 1.237 61 I CB 0.644 38.551 38.000 -0.155 0.000 1.418 61 I HN 0.403 nan 8.210 nan 0.000 0.481 62 L N 5.369 126.611 121.223 0.031 0.000 2.426 62 L HA 0.111 4.451 4.340 0.000 0.000 0.271 62 L C 1.202 178.102 176.870 0.050 0.000 1.169 62 L CA -0.286 54.553 54.840 -0.001 0.000 0.836 62 L CB 0.544 42.547 42.059 -0.093 0.000 1.112 62 L HN 0.507 nan 8.230 nan 0.000 0.465 63 D N 0.921 121.341 120.400 0.032 0.000 2.219 63 D HA -0.063 4.577 4.640 0.000 0.000 0.205 63 D C 0.319 176.617 176.300 -0.003 0.000 0.970 63 D CA 1.204 55.251 54.000 0.079 0.000 0.851 63 D CB 0.248 41.087 40.800 0.065 0.000 0.943 63 D HN 0.608 nan 8.370 nan 0.000 0.488 64 E N -0.587 119.484 120.200 -0.214 0.000 2.235 64 E HA 0.613 4.963 4.350 0.000 0.000 0.265 64 E C -0.522 175.637 176.600 -0.735 0.000 0.940 64 E CA -0.828 55.356 56.400 -0.359 0.000 0.819 64 E CB 1.497 31.058 29.700 -0.232 0.000 1.206 64 E HN -0.128 nan 8.360 nan 0.000 0.409 65 A N 2.156 124.593 122.820 -0.640 0.000 3.004 65 A HA 0.013 4.333 4.320 0.000 0.000 0.252 65 A C 0.220 177.620 177.584 -0.306 0.000 1.802 65 A CA 0.145 51.878 52.037 -0.507 0.000 1.424 65 A CB -0.406 18.492 19.000 -0.170 0.000 1.005 65 A HN 0.309 nan 8.150 nan 0.000 0.631 66 K N 0.506 120.693 120.400 -0.355 0.000 2.440 66 K HA 0.188 4.508 4.320 0.000 0.000 0.206 66 K C 0.805 177.294 176.600 -0.185 0.000 1.025 66 K CA 0.491 56.585 56.287 -0.321 0.000 1.135 66 K CB 0.928 33.051 32.500 -0.629 0.000 0.856 66 K HN 0.584 nan 8.250 nan 0.000 0.502 67 G N 0.187 108.909 108.800 -0.131 0.000 3.075 67 G HA2 0.302 4.262 3.960 0.000 0.000 0.253 67 G HA3 0.302 4.262 3.960 0.000 0.000 0.253 67 G C 0.141 175.022 174.900 -0.030 0.000 1.353 67 G CA -0.236 44.832 45.100 -0.053 0.000 1.051 67 G HN -0.046 nan 8.290 nan 0.000 0.553 68 K N -1.187 119.204 120.400 -0.016 0.000 2.412 68 K HA 0.253 4.573 4.320 0.000 0.000 0.202 68 K C 0.347 176.926 176.600 -0.035 0.000 1.102 68 K CA 0.302 56.571 56.287 -0.030 0.000 1.027 68 K CB 0.373 32.846 32.500 -0.046 0.000 0.931 68 K HN 0.688 nan 8.250 nan 0.000 0.557 69 N N -1.651 117.041 118.700 -0.014 0.000 3.575 69 N HA 0.090 4.830 4.740 0.000 0.000 0.343 69 N C -1.360 174.157 175.510 0.011 0.000 1.574 69 N CA -0.251 52.783 53.050 -0.028 0.000 0.832 69 N CB 0.338 38.778 38.487 -0.079 0.000 2.151 69 N HN -0.159 nan 8.380 nan 0.000 0.552 70 D N -2.992 117.391 120.400 -0.028 0.000 2.636 70 D HA 0.278 4.918 4.640 0.000 0.000 0.270 70 D C 0.857 177.116 176.300 -0.069 0.000 1.430 70 D CA 0.273 54.281 54.000 0.013 0.000 0.796 70 D CB -0.156 40.647 40.800 0.005 0.000 1.117 70 D HN 1.133 nan 8.370 nan 0.000 0.480 71 G N 0.074 108.657 108.800 -0.361 0.000 2.195 71 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 71 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 71 G C 0.227 174.892 174.900 -0.392 0.000 0.984 71 G CA 0.300 44.844 45.100 -0.926 0.000 0.633 71 G HN 0.432 nan 8.290 nan 0.000 0.525 72 T N 1.104 115.537 114.554 -0.202 0.000 2.756 72 T HA 0.583 4.933 4.350 0.000 0.000 0.290 72 T C -0.268 174.379 174.700 -0.089 0.000 0.985 72 T CA -0.304 61.719 62.100 -0.127 0.000 0.955 72 T CB 2.394 71.199 68.868 -0.105 0.000 0.930 72 T HN 0.467 nan 8.240 nan 0.000 0.451 73 V N 4.803 124.703 119.914 -0.024 0.000 2.407 73 V HA 0.317 4.437 4.120 0.000 0.000 0.291 73 V C 0.475 176.558 176.094 -0.018 0.000 1.018 73 V CA -0.649 61.609 62.300 -0.071 0.000 0.842 73 V CB 1.268 32.963 31.823 -0.213 0.000 0.996 73 V HN 1.024 nan 8.190 nan 0.000 0.426 74 Q N 3.541 123.301 119.800 -0.066 0.000 2.461 74 Q HA -0.301 4.039 4.340 0.000 0.000 0.264 74 Q C 1.274 177.255 176.000 -0.032 0.000 1.085 74 Q CA 1.039 56.823 55.803 -0.032 0.000 1.006 74 Q CB -1.321 27.424 28.738 0.013 0.000 1.437 74 Q HN 1.551 nan 8.270 nan 0.000 0.514 75 G N -0.052 108.713 108.800 -0.057 0.000 2.234 75 G HA2 -0.351 3.609 3.960 0.000 0.000 0.235 75 G HA3 -0.351 3.609 3.960 0.000 0.000 0.235 75 G C 0.048 174.878 174.900 -0.117 0.000 0.997 75 G CA 0.163 45.220 45.100 -0.072 0.000 0.623 75 G HN 0.338 nan 8.290 nan 0.000 0.514 76 R N 1.336 121.737 120.500 -0.164 0.000 2.229 76 R HA 0.599 4.939 4.340 0.000 0.000 0.328 76 R C 0.286 176.257 176.300 -0.548 0.000 1.009 76 R CA -0.481 55.408 56.100 -0.352 0.000 0.864 76 R CB 0.586 30.627 30.300 -0.431 0.000 1.085 76 R HN 0.282 nan 8.270 nan 0.000 0.453 77 K N 4.212 124.349 120.400 -0.439 0.000 2.297 77 K HA 0.073 4.393 4.320 0.000 0.000 0.286 77 K C -0.635 175.680 176.600 -0.475 0.000 1.053 77 K CA -0.108 55.969 56.287 -0.351 0.000 0.940 77 K CB 0.530 32.931 32.500 -0.165 0.000 1.019 77 K HN 0.717 nan 8.250 nan 0.000 0.475 78 Y N 3.902 124.100 120.300 -0.170 0.000 2.535 78 Y HA 0.165 4.715 4.550 0.000 0.000 0.264 78 Y C 0.002 175.984 175.900 0.136 0.000 1.087 78 Y CA -0.317 57.681 58.100 -0.171 0.000 1.285 78 Y CB 0.472 38.612 38.460 -0.534 0.000 1.200 78 Y HN 0.643 nan 8.280 nan 0.000 0.514 79 F N -3.289 116.791 119.950 0.217 0.000 3.169 79 F HA 0.724 5.251 4.527 0.000 0.000 0.325 79 F C -1.283 174.571 175.800 0.090 0.000 1.175 79 F CA -1.774 56.329 58.000 0.171 0.000 0.887 79 F CB 0.970 40.084 39.000 0.190 0.000 1.457 79 F HN -0.455 nan 8.300 nan 0.000 0.496 80 T N 1.348 116.240 114.554 0.564 0.000 2.879 80 T HA 0.681 5.031 4.350 0.000 0.000 0.290 80 T C -0.865 174.017 174.700 0.303 0.000 0.993 80 T CA -0.263 62.018 62.100 0.303 0.000 0.975 80 T CB 0.886 69.849 68.868 0.158 0.000 0.981 80 T HN 1.279 nan 8.240 nan 0.000 0.439 81 C N 0.890 120.322 119.300 0.220 0.000 3.266 81 C HA 0.704 5.164 4.460 0.000 0.000 0.369 81 C C -1.401 173.614 174.990 0.041 0.000 1.580 81 C CA -1.057 58.031 59.018 0.116 0.000 1.165 81 C CB 0.727 28.564 27.740 0.162 0.000 1.835 81 C HN 0.629 nan 8.230 nan 0.000 0.433 82 D N 1.233 121.600 120.400 -0.056 0.000 2.313 82 D HA 0.443 5.083 4.640 0.000 0.000 0.247 82 D C -0.269 176.040 176.300 0.015 0.000 1.094 82 D CA 0.332 54.279 54.000 -0.088 0.000 0.925 82 D CB 1.120 41.766 40.800 -0.257 0.000 1.188 82 D HN 0.703 nan 8.370 nan 0.000 0.430 83 E N -0.259 119.959 120.200 0.030 0.000 2.366 83 E HA 0.321 4.671 4.350 0.000 0.000 0.266 83 E C 0.962 177.636 176.600 0.123 0.000 1.015 83 E CA 0.699 57.133 56.400 0.057 0.000 0.906 83 E CB 0.188 29.903 29.700 0.025 0.000 0.979 83 E HN 0.603 nan 8.360 nan 0.000 0.443 84 G N 4.481 113.349 108.800 0.114 0.000 2.238 84 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 84 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 84 G C 0.880 175.829 174.900 0.081 0.000 0.996 84 G CA 0.322 45.477 45.100 0.093 0.000 0.632 84 G HN 0.702 nan 8.290 nan 0.000 0.503 85 H N 0.794 119.867 119.070 0.005 0.000 2.582 85 H HA 0.295 4.851 4.556 0.000 0.000 0.269 85 H C 1.904 177.253 175.328 0.036 0.000 0.962 85 H CA 0.466 56.517 56.048 0.006 0.000 1.230 85 H CB 0.759 30.528 29.762 0.011 0.000 1.445 85 H HN 0.454 nan 8.280 nan 0.000 0.528 86 G N 1.391 110.313 108.800 0.203 0.000 2.415 86 G HA2 0.409 4.369 3.960 0.000 0.000 0.269 86 G HA3 0.409 4.369 3.960 0.000 0.000 0.269 86 G C -0.905 174.056 174.900 0.100 0.000 1.209 86 G CA -0.084 45.158 45.100 0.238 0.000 0.835 86 G HN 0.121 nan 8.290 nan 0.000 0.534 87 I N 0.482 121.096 120.570 0.074 0.000 2.775 87 I HA 0.619 4.789 4.170 0.000 0.000 0.295 87 I C -1.912 174.172 176.117 -0.054 0.000 1.287 87 I CA -1.487 59.824 61.300 0.017 0.000 1.029 87 I CB 1.938 39.961 38.000 0.038 0.000 1.282 87 I HN 0.339 nan 8.210 nan 0.000 0.426 88 F N 6.783 126.759 119.950 0.043 0.000 2.444 88 F HA 0.736 5.263 4.527 0.000 0.000 0.342 88 F C -0.028 176.009 175.800 0.394 0.000 1.121 88 F CA -0.399 57.688 58.000 0.146 0.000 0.997 88 F CB 1.810 40.675 39.000 -0.226 0.000 1.130 88 F HN 0.357 nan 8.300 nan 0.000 0.454 89 V N 1.863 122.211 119.914 0.722 0.000 3.102 89 V HA 0.704 4.824 4.120 0.000 0.000 0.312 89 V C -0.428 175.896 176.094 0.384 0.000 1.135 89 V CA -1.254 61.401 62.300 0.591 0.000 1.022 89 V CB 1.864 33.859 31.823 0.287 0.000 1.056 89 V HN 0.539 nan 8.190 nan 0.000 0.436 90 R N 1.931 122.439 120.500 0.014 0.000 2.641 90 R HA 0.216 4.556 4.340 0.000 0.000 0.269 90 R C 1.561 177.853 176.300 -0.013 0.000 1.074 90 R CA 0.412 56.410 56.100 -0.169 0.000 1.133 90 R CB 0.368 30.518 30.300 -0.251 0.000 1.029 90 R HN 1.022 nan 8.270 nan 0.000 0.488 91 Q N 0.180 119.966 119.800 -0.023 0.000 2.364 91 Q HA -0.130 4.210 4.340 0.000 0.000 0.209 91 Q C 1.071 177.074 176.000 0.005 0.000 0.977 91 Q CA 1.774 57.586 55.803 0.015 0.000 0.885 91 Q CB -0.067 28.676 28.738 0.008 0.000 0.941 91 Q HN 0.632 nan 8.270 nan 0.000 0.464 92 S N 0.114 115.803 115.700 -0.018 0.000 2.453 92 S HA -0.075 4.395 4.470 0.000 0.000 0.231 92 S C 1.822 176.421 174.600 -0.001 0.000 1.005 92 S CA 0.440 58.631 58.200 -0.014 0.000 0.949 92 S CB 0.050 63.233 63.200 -0.030 0.000 0.774 92 S HN 0.265 nan 8.310 nan 0.000 0.510 93 Q N 0.928 120.734 119.800 0.011 0.000 2.297 93 Q HA 0.262 4.602 4.340 0.000 0.000 0.204 93 Q C 0.783 176.795 176.000 0.020 0.000 0.962 93 Q CA 0.615 56.433 55.803 0.024 0.000 0.879 93 Q CB -0.404 28.368 28.738 0.056 0.000 0.947 93 Q HN 0.876 nan 8.270 nan 0.000 0.462 94 I N -1.952 118.634 120.570 0.026 0.000 3.002 94 I HA 0.433 4.603 4.170 0.000 0.000 0.310 94 I C -0.691 175.440 176.117 0.023 0.000 1.087 94 I CA -1.289 60.023 61.300 0.021 0.000 1.017 94 I CB 1.942 39.966 38.000 0.039 0.000 1.226 94 I HN -0.155 nan 8.210 nan 0.000 0.443 95 Q N 1.589 121.403 119.800 0.023 0.000 2.359 95 Q HA 0.748 5.088 4.340 0.000 0.000 0.274 95 Q C -1.643 174.426 176.000 0.115 0.000 1.074 95 Q CA -1.149 54.684 55.803 0.049 0.000 0.810 95 Q CB 2.312 31.068 28.738 0.031 0.000 1.342 95 Q HN 0.555 nan 8.270 nan 0.000 0.427 96 V N 3.437 123.431 119.914 0.134 0.000 2.637 96 V HA 0.361 4.481 4.120 0.000 0.000 0.296 96 V C -0.150 176.112 176.094 0.280 0.000 1.046 96 V CA 0.063 62.482 62.300 0.199 0.000 1.066 96 V CB -0.599 31.281 31.823 0.096 0.000 0.968 96 V HN 0.724 nan 8.190 nan 0.000 0.483 97 F N 0.000 119.950 119.950 0.000 0.000 2.286 97 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 97 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 97 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574