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 3cjk_1_B DATA FIRST_RESID 3 DATA SEQUENCE VNSVTISVEG MTCNSCVWTI EQQIGKVNGV HHIKVSLEEK NATIIYDPKL DATA SEQUENCE QTPKTLQEAI DDMGFDAVIH NIEGR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.000 3 V C 0.000 175.881 176.094 -0.355 0.000 0.000 3 V CA 0.000 62.087 62.300 -0.354 0.000 0.000 3 V CB 0.000 31.553 31.823 -0.450 0.000 0.000 4 N N 0.531 118.882 118.700 -0.581 0.000 2.453 4 N HA 0.789 5.458 4.740 -0.118 0.000 0.290 4 N C -1.316 173.898 175.510 -0.494 0.000 1.250 4 N CA -0.548 52.187 53.050 -0.525 0.000 0.815 4 N CB 2.063 40.202 38.487 -0.579 0.000 1.381 4 N HN 0.972 nan 8.380 nan 0.000 0.510 5 S N 0.454 116.066 115.700 -0.145 0.000 2.526 5 S HA 0.550 4.949 4.470 -0.118 0.000 0.293 5 S C -1.409 173.337 174.600 0.245 0.000 1.092 5 S CA -0.572 57.675 58.200 0.077 0.000 0.980 5 S CB 1.364 64.589 63.200 0.041 0.000 1.048 5 S HN 0.276 nan 8.310 nan 0.000 0.483 6 V N 3.841 123.943 119.914 0.312 0.000 2.735 6 V HA 0.712 4.761 4.120 -0.118 0.000 0.310 6 V C -0.674 175.477 176.094 0.095 0.000 1.061 6 V CA -0.222 62.188 62.300 0.183 0.000 0.913 6 V CB 2.328 34.223 31.823 0.120 0.000 1.005 6 V HN 0.999 nan 8.190 nan 0.000 0.428 7 T N 7.847 122.446 114.554 0.075 0.000 2.758 7 T HA 0.617 4.896 4.350 -0.118 0.000 0.285 7 T C -0.406 174.308 174.700 0.023 0.000 0.981 7 T CA 0.025 62.151 62.100 0.043 0.000 0.965 7 T CB 0.563 69.465 68.868 0.058 0.000 0.927 7 T HN 0.484 nan 8.240 nan 0.000 0.448 8 I N 2.501 123.048 120.570 -0.039 0.000 2.433 8 I HA 0.336 4.435 4.170 -0.118 0.000 0.292 8 I C 0.328 176.337 176.117 -0.179 0.000 1.001 8 I CA -0.765 60.491 61.300 -0.075 0.000 1.119 8 I CB 1.922 39.887 38.000 -0.059 0.000 1.289 8 I HN 0.521 nan 8.210 nan 0.000 0.438 9 S N 5.086 120.595 115.700 -0.318 0.000 2.537 9 S HA 0.572 4.971 4.470 -0.118 0.000 0.275 9 S C -0.287 174.210 174.600 -0.171 0.000 1.272 9 S CA -0.712 57.251 58.200 -0.395 0.000 1.050 9 S CB 1.572 64.368 63.200 -0.674 0.000 0.961 9 S HN 0.343 nan 8.310 nan 0.000 0.496 10 V N 2.711 122.552 119.914 -0.122 0.000 2.482 10 V HA 0.374 4.423 4.120 -0.118 0.000 0.295 10 V C -0.200 175.890 176.094 -0.007 0.000 1.026 10 V CA -0.725 61.543 62.300 -0.053 0.000 0.856 10 V CB 1.531 33.295 31.823 -0.099 0.000 1.001 10 V HN 0.827 nan 8.190 nan 0.000 0.424 11 E N 2.066 122.297 120.200 0.052 0.000 2.280 11 E HA 0.670 4.949 4.350 -0.118 0.000 0.264 11 E C 1.046 177.757 176.600 0.185 0.000 1.064 11 E CA 0.741 57.190 56.400 0.082 0.000 0.900 11 E CB 1.496 31.232 29.700 0.060 0.000 1.123 11 E HN 1.001 nan 8.360 nan 0.000 0.418 12 G N 1.240 110.138 108.800 0.162 0.000 2.179 12 G HA2 -0.254 3.635 3.960 -0.118 0.000 0.220 12 G HA3 -0.254 3.635 3.960 -0.118 0.000 0.220 12 G C 0.061 175.153 174.900 0.321 0.000 0.990 12 G CA -0.152 45.082 45.100 0.223 0.000 0.646 12 G HN 0.352 nan 8.290 nan 0.000 0.517 13 M N 2.284 122.010 119.600 0.210 0.000 2.105 13 M HA 0.381 4.789 4.480 -0.118 0.000 0.350 13 M C 1.660 178.013 176.300 0.087 0.000 1.308 13 M CA 0.686 56.058 55.300 0.121 0.000 1.108 13 M CB 1.070 33.644 32.600 -0.043 0.000 1.622 13 M HN 0.325 nan 8.290 nan 0.000 0.468 14 T N -1.317 113.299 114.554 0.103 0.000 3.037 14 T HA 0.212 4.490 4.350 -0.118 0.000 0.251 14 T C 0.579 175.309 174.700 0.051 0.000 1.079 14 T CA 0.158 62.301 62.100 0.071 0.000 1.067 14 T CB -0.120 68.793 68.868 0.076 0.000 0.948 14 T HN 0.886 nan 8.240 nan 0.000 0.496 15 C N -0.333 118.998 119.300 0.052 0.000 3.211 15 C HA 0.567 4.956 4.460 -0.118 0.000 0.350 15 C C 0.556 175.571 174.990 0.041 0.000 1.413 15 C CA -0.803 58.239 59.018 0.040 0.000 1.203 15 C CB 0.644 28.409 27.740 0.042 0.000 1.506 15 C HN 0.025 nan 8.230 nan 0.000 0.448 16 N N 0.994 119.715 118.700 0.034 0.000 2.364 16 N HA -0.064 4.605 4.740 -0.118 0.000 0.183 16 N C 1.714 177.284 175.510 0.100 0.000 1.022 16 N CA 1.726 54.803 53.050 0.044 0.000 0.883 16 N CB -0.228 38.266 38.487 0.012 0.000 0.965 16 N HN 0.789 nan 8.380 nan 0.000 0.438 17 S N -0.220 115.545 115.700 0.108 0.000 2.383 17 S HA -0.068 4.331 4.470 -0.118 0.000 0.227 17 S C 2.283 177.027 174.600 0.240 0.000 1.026 17 S CA 0.534 58.864 58.200 0.216 0.000 0.981 17 S CB -0.445 62.859 63.200 0.174 0.000 0.818 17 S HN 0.425 nan 8.310 nan 0.000 0.472 18 C N 1.501 120.884 119.300 0.138 0.000 2.432 18 C HA -0.025 4.364 4.460 -0.118 0.000 0.277 18 C C 2.729 177.668 174.990 -0.085 0.000 1.249 18 C CA 0.495 59.537 59.018 0.041 0.000 1.725 18 C CB -1.347 26.415 27.740 0.038 0.000 2.028 18 C HN 0.435 nan 8.230 nan 0.000 0.477 19 V N -0.430 119.470 119.914 -0.023 0.000 2.287 19 V HA -0.282 3.767 4.120 -0.118 0.000 0.248 19 V C 2.095 178.207 176.094 0.030 0.000 1.053 19 V CA 2.434 64.714 62.300 -0.034 0.000 1.027 19 V CB -0.815 31.017 31.823 0.014 0.000 0.646 19 V HN 0.816 nan 8.190 nan 0.000 0.447 20 W N 1.020 122.278 121.300 -0.070 0.000 2.388 20 W HA -0.170 4.487 4.660 -0.006 0.000 0.294 20 W C 2.432 178.923 176.519 -0.046 0.000 1.212 20 W CA 2.047 59.363 57.345 -0.048 0.000 1.271 20 W CB -0.539 28.906 29.460 -0.024 0.000 1.126 20 W HN 0.155 nan 8.180 nan 0.000 0.535 21 T N 1.396 115.854 114.554 -0.159 0.000 2.708 21 T HA -0.204 4.075 4.350 -0.118 0.000 0.266 21 T C 1.822 176.360 174.700 -0.270 0.000 1.037 21 T CA 2.201 64.111 62.100 -0.316 0.000 1.146 21 T CB -0.372 68.468 68.868 -0.047 0.000 0.865 21 T HN 0.152 nan 8.240 nan 0.000 0.435 22 I N 0.816 121.248 120.570 -0.229 0.000 2.202 22 I HA -0.120 3.979 4.170 -0.118 0.000 0.242 22 I C 2.628 178.627 176.117 -0.196 0.000 1.091 22 I CA 1.304 62.468 61.300 -0.228 0.000 1.368 22 I CB -0.417 37.389 38.000 -0.323 0.000 1.058 22 I HN 0.281 nan 8.210 nan 0.000 0.410 23 E N 0.481 120.571 120.200 -0.183 0.000 2.085 23 E HA -0.245 4.034 4.350 -0.118 0.000 0.194 23 E C 2.285 178.780 176.600 -0.175 0.000 0.994 23 E CA 1.043 57.352 56.400 -0.153 0.000 0.801 23 E CB -0.053 29.594 29.700 -0.089 0.000 0.743 23 E HN 0.483 nan 8.360 nan 0.000 0.453 24 Q N 0.299 119.931 119.800 -0.280 0.000 2.046 24 Q HA -0.204 4.065 4.340 -0.118 0.000 0.200 24 Q C 2.164 178.037 176.000 -0.211 0.000 0.975 24 Q CA 1.349 56.972 55.803 -0.299 0.000 0.836 24 Q CB -0.246 28.153 28.738 -0.566 0.000 0.896 24 Q HN 0.221 nan 8.270 nan 0.000 0.428 25 Q N 0.412 120.088 119.800 -0.207 0.000 2.046 25 Q HA -0.094 4.175 4.340 -0.118 0.000 0.200 25 Q C 1.920 177.860 176.000 -0.100 0.000 0.975 25 Q CA 1.157 56.878 55.803 -0.137 0.000 0.836 25 Q CB 0.001 28.670 28.738 -0.114 0.000 0.896 25 Q HN 0.244 nan 8.270 nan 0.000 0.428 26 I N -0.084 120.424 120.570 -0.104 0.000 2.439 26 I HA -0.031 4.068 4.170 -0.118 0.000 0.251 26 I C 2.156 178.233 176.117 -0.067 0.000 1.139 26 I CA 1.328 62.579 61.300 -0.081 0.000 1.438 26 I CB -1.732 36.214 38.000 -0.090 0.000 1.085 26 I HN 0.374 nan 8.210 nan 0.000 0.427 27 G N 1.112 109.865 108.800 -0.078 0.000 2.498 27 G HA2 -0.218 3.671 3.960 -0.118 0.000 0.219 27 G HA3 -0.218 3.671 3.960 -0.118 0.000 0.219 27 G C 1.746 176.624 174.900 -0.037 0.000 1.119 27 G CA 0.293 45.363 45.100 -0.050 0.000 0.766 27 G HN 0.381 nan 8.290 nan 0.000 0.552 28 K N -0.148 120.223 120.400 -0.049 0.000 2.305 28 K HA 0.114 4.362 4.320 -0.118 0.000 0.199 28 K C 0.680 177.262 176.600 -0.030 0.000 1.047 28 K CA -0.230 56.033 56.287 -0.040 0.000 0.976 28 K CB 0.221 32.692 32.500 -0.049 0.000 0.765 28 K HN 0.154 nan 8.250 nan 0.000 0.474 29 V N 3.314 123.211 119.914 -0.028 0.000 2.617 29 V HA -0.109 3.940 4.120 -0.118 0.000 0.304 29 V C 0.408 176.501 176.094 -0.002 0.000 1.040 29 V CA -0.217 62.073 62.300 -0.017 0.000 1.149 29 V CB -0.008 31.802 31.823 -0.021 0.000 0.914 29 V HN 0.296 nan 8.190 nan 0.000 0.487 30 N N 3.721 122.421 118.700 0.000 0.000 2.414 30 N HA 0.307 4.975 4.740 -0.118 0.000 0.268 30 N C 0.912 176.447 175.510 0.042 0.000 1.286 30 N CA 1.486 54.542 53.050 0.010 0.000 0.896 30 N CB 0.411 38.903 38.487 0.008 0.000 1.093 30 N HN 1.032 nan 8.380 nan 0.000 0.480 31 G N 1.576 110.410 108.800 0.057 0.000 2.184 31 G HA2 -0.213 3.676 3.960 -0.118 0.000 0.206 31 G HA3 -0.213 3.676 3.960 -0.118 0.000 0.206 31 G C -0.317 174.745 174.900 0.270 0.000 0.995 31 G CA 0.036 45.227 45.100 0.152 0.000 0.651 31 G HN 0.555 nan 8.290 nan 0.000 0.511 32 V N 2.562 122.574 119.914 0.164 0.000 2.368 32 V HA 0.338 4.387 4.120 -0.118 0.000 0.266 32 V C 1.410 177.621 176.094 0.195 0.000 1.045 32 V CA -0.295 62.128 62.300 0.205 0.000 0.899 32 V CB 0.852 32.726 31.823 0.084 0.000 1.006 32 V HN 0.425 nan 8.190 nan 0.000 0.470 33 H N 3.575 122.709 119.070 0.107 0.000 2.497 33 H HA 0.170 4.655 4.556 -0.117 0.000 0.282 33 H C 0.595 176.024 175.328 0.167 0.000 1.003 33 H CA 0.537 56.647 56.048 0.102 0.000 1.307 33 H CB 0.678 30.486 29.762 0.077 0.000 1.437 33 H HN 0.690 nan 8.280 nan 0.000 0.544 34 H N -0.559 118.607 119.070 0.161 0.000 3.121 34 H HA 0.269 4.758 4.556 -0.111 0.000 0.337 34 H C -1.855 173.517 175.328 0.073 0.000 1.198 34 H CA -0.540 55.562 56.048 0.091 0.000 1.274 34 H CB 2.291 32.101 29.762 0.080 0.000 1.954 34 H HN 0.119 nan 8.280 nan 0.000 0.531 35 I N 4.080 124.296 120.570 -0.590 0.000 2.533 35 I HA 0.340 4.439 4.170 -0.118 0.000 0.290 35 I C -1.567 174.148 176.117 -0.669 0.000 1.056 35 I CA -0.708 60.308 61.300 -0.472 0.000 1.057 35 I CB 1.496 39.369 38.000 -0.212 0.000 1.240 35 I HN 0.415 nan 8.210 nan 0.000 0.423 36 K N 6.586 126.747 120.400 -0.398 0.000 2.394 36 K HA 0.513 4.762 4.320 -0.118 0.000 0.260 36 K C -1.699 174.841 176.600 -0.101 0.000 0.967 36 K CA -0.453 55.725 56.287 -0.181 0.000 0.855 36 K CB 1.603 34.104 32.500 0.002 0.000 1.101 36 K HN 0.396 nan 8.250 nan 0.000 0.433 37 V N 3.059 122.919 119.914 -0.090 0.000 2.432 37 V HA 0.396 4.445 4.120 -0.118 0.000 0.275 37 V C -0.191 175.872 176.094 -0.052 0.000 1.043 37 V CA -0.690 61.559 62.300 -0.085 0.000 0.925 37 V CB 1.361 33.115 31.823 -0.116 0.000 0.985 37 V HN 0.803 nan 8.190 nan 0.000 0.466 38 S N 4.121 119.791 115.700 -0.051 0.000 2.474 38 S HA 0.386 4.785 4.470 -0.118 0.000 0.321 38 S C 0.523 175.102 174.600 -0.035 0.000 1.080 38 S CA -0.627 57.555 58.200 -0.030 0.000 1.106 38 S CB 1.080 64.269 63.200 -0.018 0.000 0.984 38 S HN 0.636 nan 8.310 nan 0.000 0.464 39 L N 5.304 126.513 121.223 -0.023 0.000 2.056 39 L HA 0.120 4.389 4.340 -0.118 0.000 0.207 39 L C 2.299 179.162 176.870 -0.013 0.000 1.078 39 L CA 2.071 56.899 54.840 -0.020 0.000 0.749 39 L CB -0.594 41.460 42.059 -0.007 0.000 0.901 39 L HN 0.897 nan 8.230 nan 0.000 0.433 40 E N -0.561 119.634 120.200 -0.007 0.000 2.051 40 E HA -0.239 4.040 4.350 -0.118 0.000 0.192 40 E C 1.603 178.200 176.600 -0.004 0.000 0.991 40 E CA 1.541 57.940 56.400 -0.002 0.000 0.799 40 E CB 0.014 29.715 29.700 0.002 0.000 0.748 40 E HN 0.588 nan 8.360 nan 0.000 0.449 41 E N -0.245 119.949 120.200 -0.010 0.000 2.474 41 E HA 0.050 4.329 4.350 -0.118 0.000 0.195 41 E C -0.679 175.902 176.600 -0.032 0.000 1.039 41 E CA -0.080 56.312 56.400 -0.012 0.000 0.881 41 E CB 0.339 30.034 29.700 -0.008 0.000 0.970 41 E HN 0.102 nan 8.360 nan 0.000 0.486 42 K N 1.723 122.101 120.400 -0.037 0.000 3.257 42 K HA -0.201 4.048 4.320 -0.118 0.000 0.270 42 K C -0.687 175.859 176.600 -0.089 0.000 0.984 42 K CA 0.662 56.917 56.287 -0.053 0.000 0.739 42 K CB -1.770 30.707 32.500 -0.039 0.000 1.351 42 K HN 0.313 nan 8.250 nan 0.000 0.463 43 N N -0.913 117.733 118.700 -0.090 0.000 3.039 43 N HA 0.734 5.403 4.740 -0.118 0.000 0.257 43 N C -1.739 173.713 175.510 -0.097 0.000 1.497 43 N CA -0.567 52.416 53.050 -0.113 0.000 0.861 43 N CB 1.287 39.704 38.487 -0.117 0.000 1.479 43 N HN 0.081 nan 8.380 nan 0.000 0.547 44 A N -0.451 122.312 122.820 -0.094 0.000 2.381 44 A HA 0.700 4.949 4.320 -0.118 0.000 0.299 44 A C -1.187 176.365 177.584 -0.054 0.000 1.049 44 A CA -0.566 51.420 52.037 -0.085 0.000 0.715 44 A CB 0.916 19.854 19.000 -0.104 0.000 1.222 44 A HN 0.588 nan 8.150 nan 0.000 0.428 45 T N 3.101 117.633 114.554 -0.038 0.000 2.756 45 T HA 0.567 4.846 4.350 -0.118 0.000 0.290 45 T C -0.343 174.362 174.700 0.008 0.000 0.985 45 T CA 0.148 62.252 62.100 0.007 0.000 0.955 45 T CB 0.065 68.955 68.868 0.036 0.000 0.930 45 T HN 0.439 nan 8.240 nan 0.000 0.451 46 I N 4.030 124.634 120.570 0.057 0.000 2.418 46 I HA 0.451 4.550 4.170 -0.118 0.000 0.287 46 I C -0.288 175.973 176.117 0.239 0.000 1.008 46 I CA -0.811 60.545 61.300 0.095 0.000 1.104 46 I CB 1.663 39.690 38.000 0.045 0.000 1.264 46 I HN 0.452 nan 8.210 nan 0.000 0.438 47 I N 7.396 128.099 120.570 0.222 0.000 2.331 47 I HA 0.343 4.442 4.170 -0.118 0.000 0.292 47 I C -0.777 175.461 176.117 0.202 0.000 0.998 47 I CA -0.557 60.840 61.300 0.163 0.000 1.267 47 I CB 0.802 38.863 38.000 0.102 0.000 1.386 47 I HN 0.528 nan 8.210 nan 0.000 0.476 48 Y N 3.191 123.480 120.300 -0.019 0.000 2.625 48 Y HA 0.478 4.956 4.550 -0.120 0.000 0.338 48 Y C -0.866 174.992 175.900 -0.069 0.000 1.123 48 Y CA -1.571 56.545 58.100 0.027 0.000 1.046 48 Y CB 0.849 39.339 38.460 0.050 0.000 1.299 48 Y HN 0.371 nan 8.280 nan 0.000 0.464 49 D N 3.570 124.014 120.400 0.073 0.000 2.352 49 D HA 0.229 4.798 4.640 -0.118 0.000 0.245 49 D C -1.769 174.619 176.300 0.146 0.000 1.224 49 D CA -2.576 51.443 54.000 0.032 0.000 0.879 49 D CB 1.448 42.357 40.800 0.182 0.000 1.057 49 D HN 0.395 nan 8.370 nan 0.000 0.491 50 P HA -0.118 nan 4.420 nan 0.000 0.223 50 P C 0.754 178.130 177.300 0.126 0.000 1.144 50 P CA 0.927 64.119 63.100 0.153 0.000 0.783 50 P CB 0.289 32.007 31.700 0.029 0.000 0.771 51 K N -0.954 119.496 120.400 0.085 0.000 2.432 51 K HA 0.099 4.348 4.320 -0.118 0.000 0.196 51 K C 1.758 178.402 176.600 0.075 0.000 1.038 51 K CA 0.627 56.954 56.287 0.067 0.000 0.986 51 K CB -0.076 32.452 32.500 0.047 0.000 0.782 51 K HN 0.222 nan 8.250 nan 0.000 0.485 52 L N -0.555 120.731 121.223 0.106 0.000 2.653 52 L HA 0.115 4.384 4.340 -0.118 0.000 0.230 52 L C 0.347 177.268 176.870 0.083 0.000 1.055 52 L CA 0.066 54.960 54.840 0.091 0.000 0.880 52 L CB 0.550 42.672 42.059 0.104 0.000 1.195 52 L HN 0.011 nan 8.230 nan 0.000 0.492 53 Q N 0.067 119.941 119.800 0.124 0.000 2.495 53 Q HA 0.477 4.746 4.340 -0.118 0.000 0.287 53 Q C -0.577 175.434 176.000 0.019 0.000 1.078 53 Q CA -0.262 55.559 55.803 0.030 0.000 0.793 53 Q CB 2.538 31.246 28.738 -0.050 0.000 1.459 53 Q HN 0.101 nan 8.270 nan 0.000 0.422 54 T N -3.524 110.973 114.554 -0.095 0.000 2.910 54 T HA 0.507 4.786 4.350 -0.118 0.000 0.287 54 T C -2.113 172.426 174.700 -0.268 0.000 1.050 54 T CA -2.008 60.038 62.100 -0.089 0.000 1.011 54 T CB 1.727 70.587 68.868 -0.012 0.000 1.195 54 T HN 0.066 nan 8.240 nan 0.000 0.540 55 P HA -0.070 nan 4.420 nan 0.000 0.216 55 P C 1.440 178.670 177.300 -0.117 0.000 1.153 55 P CA 1.084 64.084 63.100 -0.167 0.000 0.858 55 P CB 0.085 31.766 31.700 -0.031 0.000 0.789 56 K N -0.468 119.890 120.400 -0.070 0.000 2.057 56 K HA -0.107 4.142 4.320 -0.118 0.000 0.206 56 K C 1.969 178.533 176.600 -0.060 0.000 1.050 56 K CA 2.213 58.471 56.287 -0.048 0.000 0.935 56 K CB -1.429 31.057 32.500 -0.024 0.000 0.715 56 K HN 0.198 nan 8.250 nan 0.000 0.439 57 T N -1.026 113.483 114.554 -0.075 0.000 2.867 57 T HA -0.085 4.194 4.350 -0.118 0.000 0.268 57 T C 1.962 176.609 174.700 -0.087 0.000 1.057 57 T CA 1.249 63.308 62.100 -0.068 0.000 1.136 57 T CB -0.390 68.443 68.868 -0.059 0.000 0.874 57 T HN 0.151 nan 8.240 nan 0.000 0.466 58 L N 0.652 121.791 121.223 -0.141 0.000 2.056 58 L HA -0.061 4.208 4.340 -0.118 0.000 0.207 58 L C 3.316 180.129 176.870 -0.094 0.000 1.078 58 L CA 1.422 56.177 54.840 -0.143 0.000 0.749 58 L CB -0.736 41.182 42.059 -0.235 0.000 0.901 58 L HN 0.288 nan 8.230 nan 0.000 0.433 59 Q N 0.943 120.695 119.800 -0.081 0.000 2.096 59 Q HA -0.266 4.003 4.340 -0.118 0.000 0.204 59 Q C 1.887 177.870 176.000 -0.027 0.000 0.982 59 Q CA 1.945 57.721 55.803 -0.044 0.000 0.850 59 Q CB -0.026 28.695 28.738 -0.028 0.000 0.901 59 Q HN 0.578 nan 8.270 nan 0.000 0.422 60 E N -0.195 119.986 120.200 -0.031 0.000 2.106 60 E HA -0.117 4.162 4.350 -0.118 0.000 0.192 60 E C 1.923 178.513 176.600 -0.017 0.000 0.984 60 E CA 0.836 57.224 56.400 -0.019 0.000 0.806 60 E CB -0.093 29.594 29.700 -0.022 0.000 0.750 60 E HN 0.466 nan 8.360 nan 0.000 0.458 61 A N 1.015 123.818 122.820 -0.028 0.000 1.902 61 A HA -0.180 4.069 4.320 -0.118 0.000 0.217 61 A C 2.123 179.703 177.584 -0.007 0.000 1.181 61 A CA 1.152 53.175 52.037 -0.025 0.000 0.623 61 A CB -0.466 18.509 19.000 -0.041 0.000 0.818 61 A HN 0.150 nan 8.150 nan 0.000 0.443 62 I N -1.072 119.494 120.570 -0.006 0.000 2.333 62 I HA -0.158 3.941 4.170 -0.118 0.000 0.246 62 I C 2.143 178.306 176.117 0.078 0.000 1.106 62 I CA 1.546 62.862 61.300 0.026 0.000 1.411 62 I CB -0.439 37.555 38.000 -0.010 0.000 1.082 62 I HN 0.302 nan 8.210 nan 0.000 0.420 63 D N 1.163 121.591 120.400 0.045 0.000 2.149 63 D HA -0.228 4.341 4.640 -0.118 0.000 0.198 63 D C 1.565 177.883 176.300 0.030 0.000 0.990 63 D CA 1.277 55.305 54.000 0.045 0.000 0.839 63 D CB 0.101 40.913 40.800 0.020 0.000 0.948 63 D HN 0.184 nan 8.370 nan 0.000 0.460 64 D N -0.736 119.675 120.400 0.019 0.000 2.310 64 D HA -0.067 4.502 4.640 -0.118 0.000 0.212 64 D C 1.636 177.941 176.300 0.008 0.000 0.965 64 D CA 0.498 54.500 54.000 0.004 0.000 0.879 64 D CB -0.057 40.742 40.800 -0.002 0.000 0.921 64 D HN 0.396 nan 8.370 nan 0.000 0.510 65 M N -1.129 118.499 119.600 0.047 0.000 2.558 65 M HA 0.098 4.507 4.480 -0.118 0.000 0.255 65 M C 1.130 177.425 176.300 -0.008 0.000 1.113 65 M CA 0.733 56.077 55.300 0.074 0.000 1.097 65 M CB 0.532 33.254 32.600 0.204 0.000 1.426 65 M HN 0.126 nan 8.290 nan 0.000 0.488 66 G N 0.577 109.341 108.800 -0.060 0.000 2.144 66 G HA2 -0.225 3.664 3.960 -0.118 0.000 0.218 66 G HA3 -0.225 3.664 3.960 -0.118 0.000 0.218 66 G C -0.307 174.342 174.900 -0.418 0.000 0.988 66 G CA -0.617 44.348 45.100 -0.226 0.000 0.659 66 G HN 0.356 nan 8.290 nan 0.000 0.522 67 F N 1.367 121.304 119.950 -0.023 0.000 2.411 67 F HA 0.504 4.958 4.527 -0.122 0.000 0.352 67 F C 0.424 176.210 175.800 -0.023 0.000 1.123 67 F CA -1.170 56.817 58.000 -0.022 0.000 1.044 67 F CB 1.553 40.536 39.000 -0.028 0.000 1.135 67 F HN 0.095 nan 8.300 nan 0.000 0.461 68 D N 2.851 123.328 120.400 0.129 0.000 2.417 68 D HA 0.446 5.014 4.640 -0.118 0.000 0.250 68 D C -0.773 175.571 176.300 0.073 0.000 1.166 68 D CA 0.177 54.220 54.000 0.073 0.000 0.881 68 D CB 0.739 41.568 40.800 0.049 0.000 1.164 68 D HN 0.643 nan 8.370 nan 0.000 0.467 69 A N 3.279 126.127 122.820 0.047 0.000 2.393 69 A HA 0.628 4.877 4.320 -0.118 0.000 0.306 69 A C -1.344 176.252 177.584 0.020 0.000 1.050 69 A CA -0.724 51.327 52.037 0.022 0.000 0.724 69 A CB 1.868 20.878 19.000 0.016 0.000 1.248 69 A HN 0.429 nan 8.150 nan 0.000 0.424 70 V N 3.867 123.791 119.914 0.017 0.000 2.569 70 V HA 0.288 4.337 4.120 -0.118 0.000 0.301 70 V C -0.232 175.932 176.094 0.115 0.000 1.044 70 V CA -0.291 62.055 62.300 0.077 0.000 0.874 70 V CB 1.607 33.506 31.823 0.127 0.000 1.002 70 V HN 0.831 nan 8.190 nan 0.000 0.424 71 I N 4.771 125.401 120.570 0.101 0.000 2.668 71 I HA 0.067 4.166 4.170 -0.118 0.000 0.285 71 I C 1.286 177.543 176.117 0.232 0.000 1.168 71 I CA 0.532 61.898 61.300 0.110 0.000 1.424 71 I CB 0.184 38.218 38.000 0.056 0.000 1.377 71 I HN 0.751 nan 8.210 nan 0.000 0.560 72 H N 4.640 123.713 119.070 0.006 0.000 2.393 72 H HA 0.279 4.766 4.556 -0.116 0.000 0.301 72 H C 0.111 175.448 175.328 0.014 0.000 1.019 72 H CA 0.026 56.080 56.048 0.009 0.000 1.311 72 H CB 0.879 30.646 29.762 0.009 0.000 1.475 72 H HN 0.574 nan 8.280 nan 0.000 0.572 73 N N 0.895 119.683 118.700 0.146 0.000 2.235 73 N HA 0.345 5.014 4.740 -0.118 0.000 0.293 73 N C -1.305 174.256 175.510 0.085 0.000 1.083 73 N CA -0.308 52.794 53.050 0.088 0.000 0.801 73 N CB 3.265 41.800 38.487 0.080 0.000 1.559 73 N HN 0.039 nan 8.380 nan 0.000 0.472 74 I N 1.271 121.884 120.570 0.072 0.000 2.436 74 I HA 0.322 4.421 4.170 -0.118 0.000 0.289 74 I C -0.319 175.834 176.117 0.059 0.000 1.010 74 I CA -0.464 60.889 61.300 0.088 0.000 1.098 74 I CB 1.799 39.853 38.000 0.092 0.000 1.266 74 I HN 0.272 nan 8.210 nan 0.000 0.434 75 E N 3.917 124.148 120.200 0.052 0.000 2.266 75 E HA 0.822 5.101 4.350 -0.118 0.000 0.268 75 E C -0.310 176.282 176.600 -0.014 0.000 0.879 75 E CA -0.826 55.585 56.400 0.019 0.000 0.762 75 E CB 2.922 32.633 29.700 0.018 0.000 1.199 75 E HN 0.800 nan 8.360 nan 0.000 0.422 76 G N 1.096 109.882 108.800 -0.023 0.000 2.490 76 G HA2 0.605 4.494 3.960 -0.118 0.000 0.308 76 G HA3 0.605 4.494 3.960 -0.118 0.000 0.308 76 G C -1.464 173.413 174.900 -0.038 0.000 1.286 76 G CA -0.628 44.442 45.100 -0.050 0.000 0.825 76 G HN 0.597 nan 8.290 nan 0.000 0.479 77 R N 0.000 120.473 120.500 -0.045 0.000 2.786 77 R HA 0.000 4.269 4.340 -0.118 0.000 0.208 77 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 77 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 77 R HN 0.000 nan 8.270 nan 0.000 0.535