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 1loj_1_L DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRGK 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.512 175.510 0.003 0.000 0.000 10 N CA 0.000 53.052 53.050 0.003 0.000 0.000 10 N CB 0.000 38.489 38.487 0.004 0.000 0.000 11 V N 1.885 121.800 119.914 0.002 0.000 2.509 11 V HA 0.325 4.445 4.120 0.000 0.000 0.284 11 V C 0.742 176.838 176.094 0.004 0.000 1.047 11 V CA -0.677 61.625 62.300 0.002 0.000 0.952 11 V CB 1.419 33.241 31.823 -0.001 0.000 0.988 11 V HN 0.460 nan 8.190 nan 0.000 0.469 12 Q N 3.141 122.944 119.800 0.005 0.000 2.394 12 Q HA 0.322 4.662 4.340 0.000 0.000 0.248 12 Q C -0.032 175.971 176.000 0.006 0.000 0.992 12 Q CA -0.534 55.274 55.803 0.009 0.000 0.888 12 Q CB 0.767 29.513 28.738 0.013 0.000 1.257 12 Q HN 0.500 nan 8.270 nan 0.000 0.462 13 R N 1.577 122.083 120.500 0.010 0.000 2.679 13 R HA 0.053 4.394 4.340 0.000 0.000 0.269 13 R C -1.652 174.648 176.300 0.002 0.000 1.076 13 R CA -1.611 54.494 56.100 0.007 0.000 1.160 13 R CB -0.469 29.839 30.300 0.013 0.000 1.054 13 R HN 0.499 nan 8.270 nan 0.000 0.507 14 P HA -0.198 nan 4.420 nan 0.000 0.216 14 P C 1.237 178.509 177.300 -0.046 0.000 1.167 14 P CA 1.244 64.329 63.100 -0.026 0.000 0.914 14 P CB 0.150 31.836 31.700 -0.022 0.000 0.793 15 L N -0.966 120.243 121.223 -0.024 0.000 2.376 15 L HA -0.107 4.234 4.340 0.000 0.000 0.219 15 L C 1.596 178.505 176.870 0.065 0.000 1.133 15 L CA 1.818 56.645 54.840 -0.022 0.000 0.816 15 L CB -1.386 40.712 42.059 0.066 0.000 0.933 15 L HN 0.066 nan 8.230 nan 0.000 0.449 16 D N -0.004 120.434 120.400 0.064 0.000 2.162 16 D HA -0.017 4.623 4.640 0.000 0.000 0.205 16 D C 2.235 178.576 176.300 0.069 0.000 0.964 16 D CA 1.205 55.264 54.000 0.098 0.000 0.847 16 D CB 0.316 41.152 40.800 0.061 0.000 0.988 16 D HN 0.176 nan 8.370 nan 0.000 0.480 17 A N 1.273 124.102 122.820 0.015 0.000 1.978 17 A HA -0.122 4.199 4.320 0.000 0.000 0.220 17 A C 2.237 179.801 177.584 -0.033 0.000 1.170 17 A CA 0.701 52.736 52.037 -0.004 0.000 0.636 17 A CB -0.803 18.186 19.000 -0.018 0.000 0.810 17 A HN 0.251 nan 8.150 nan 0.000 0.448 18 L N -0.530 120.623 121.223 -0.117 0.000 2.187 18 L HA -0.164 4.176 4.340 0.000 0.000 0.213 18 L C 2.452 179.248 176.870 -0.123 0.000 1.100 18 L CA 1.264 55.940 54.840 -0.273 0.000 0.765 18 L CB -0.623 40.999 42.059 -0.728 0.000 0.904 18 L HN 0.502 nan 8.230 nan 0.000 0.437 19 G N -0.376 108.493 108.800 0.115 0.000 2.448 19 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 19 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 19 G C 1.206 176.200 174.900 0.156 0.000 1.127 19 G CA 0.538 45.823 45.100 0.307 0.000 0.766 19 G HN 0.415 nan 8.290 nan 0.000 0.552 20 N N 0.824 119.571 118.700 0.079 0.000 2.453 20 N HA -0.030 4.710 4.740 0.000 0.000 0.183 20 N C 1.939 177.476 175.510 0.045 0.000 1.041 20 N CA 0.707 53.787 53.050 0.050 0.000 0.900 20 N CB -0.027 38.476 38.487 0.027 0.000 0.961 20 N HN 0.166 nan 8.380 nan 0.000 0.443 21 S N 0.243 115.969 115.700 0.043 0.000 2.593 21 S HA 0.221 4.691 4.470 0.000 0.000 0.217 21 S C 0.711 175.350 174.600 0.066 0.000 0.966 21 S CA -0.300 57.922 58.200 0.037 0.000 0.914 21 S CB 0.183 63.386 63.200 0.004 0.000 0.776 21 S HN 0.221 nan 8.310 nan 0.000 0.523 22 L N 2.762 124.048 121.223 0.105 0.000 2.525 22 L HA 0.058 4.398 4.340 0.000 0.000 0.278 22 L C 0.470 177.380 176.870 0.068 0.000 1.218 22 L CA -0.077 54.830 54.840 0.111 0.000 0.878 22 L CB -0.011 42.120 42.059 0.120 0.000 1.127 22 L HN 0.292 nan 8.230 nan 0.000 0.492 23 N N 0.487 119.223 118.700 0.060 0.000 2.782 23 N HA -0.167 4.573 4.740 0.000 0.000 0.251 23 N C -0.477 175.055 175.510 0.038 0.000 1.101 23 N CA 0.932 54.008 53.050 0.043 0.000 0.764 23 N CB -0.930 37.578 38.487 0.034 0.000 1.122 23 N HN 0.558 nan 8.380 nan 0.000 0.561 24 S N 0.372 116.097 115.700 0.041 0.000 2.566 24 S HA 0.599 5.069 4.470 0.000 0.000 0.298 24 S C -2.373 172.249 174.600 0.036 0.000 1.083 24 S CA -0.989 57.231 58.200 0.034 0.000 0.978 24 S CB 2.900 66.118 63.200 0.031 0.000 1.073 24 S HN -0.021 nan 8.310 nan 0.000 0.491 25 P HA 0.283 nan 4.420 nan 0.000 0.276 25 P C -0.823 176.500 177.300 0.038 0.000 1.230 25 P CA -0.228 62.894 63.100 0.036 0.000 0.776 25 P CB 0.642 32.361 31.700 0.031 0.000 0.888 26 V N 1.227 121.169 119.914 0.046 0.000 3.130 26 V HA 0.668 4.788 4.120 0.000 0.000 0.310 26 V C -0.543 175.590 176.094 0.065 0.000 1.158 26 V CA -1.227 61.103 62.300 0.051 0.000 1.029 26 V CB 2.133 33.981 31.823 0.041 0.000 1.057 26 V HN 0.280 nan 8.190 nan 0.000 0.436 27 I N 1.954 122.573 120.570 0.081 0.000 2.465 27 I HA 0.577 4.747 4.170 0.000 0.000 0.291 27 I C -0.854 175.313 176.117 0.083 0.000 1.014 27 I CA -0.403 60.953 61.300 0.093 0.000 1.093 27 I CB 1.985 40.053 38.000 0.114 0.000 1.267 27 I HN 0.525 nan 8.210 nan 0.000 0.431 28 I N 6.198 126.803 120.570 0.058 0.000 2.389 28 I HA 0.387 4.557 4.170 0.000 0.000 0.288 28 I C -0.284 175.787 176.117 -0.077 0.000 0.999 28 I CA -0.812 60.479 61.300 -0.015 0.000 1.129 28 I CB 1.444 39.453 38.000 0.015 0.000 1.288 28 I HN 0.354 nan 8.210 nan 0.000 0.444 29 K N 7.741 127.920 120.400 -0.368 0.000 2.213 29 K HA 0.584 4.904 4.320 0.000 0.000 0.270 29 K C -1.083 175.365 176.600 -0.254 0.000 1.002 29 K CA -0.424 55.621 56.287 -0.404 0.000 0.868 29 K CB 1.118 33.046 32.500 -0.953 0.000 1.093 29 K HN 0.604 nan 8.250 nan 0.000 0.454 30 L N 2.757 123.934 121.223 -0.076 0.000 2.365 30 L HA 0.446 4.786 4.340 0.000 0.000 0.267 30 L C 0.631 177.482 176.870 -0.031 0.000 1.033 30 L CA -1.109 53.708 54.840 -0.039 0.000 0.802 30 L CB 0.912 42.995 42.059 0.041 0.000 1.267 30 L HN 0.411 nan 8.230 nan 0.000 0.457 31 K N 0.629 121.017 120.400 -0.020 0.000 2.416 31 K HA 0.274 4.594 4.320 0.000 0.000 0.283 31 K C 0.669 177.272 176.600 0.005 0.000 1.037 31 K CA 0.805 57.087 56.287 -0.008 0.000 0.995 31 K CB 0.462 32.958 32.500 -0.006 0.000 0.938 31 K HN 0.899 nan 8.250 nan 0.000 0.475 32 G N 2.690 111.494 108.800 0.006 0.000 2.179 32 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 32 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 32 G C 0.160 175.066 174.900 0.010 0.000 0.990 32 G CA -0.012 45.094 45.100 0.011 0.000 0.646 32 G HN 0.871 nan 8.290 nan 0.000 0.517 33 D N -1.117 119.286 120.400 0.004 0.000 2.911 33 D HA -0.155 4.485 4.640 0.000 0.000 0.199 33 D C 1.194 177.490 176.300 -0.006 0.000 1.041 33 D CA 1.668 55.666 54.000 -0.003 0.000 1.013 33 D CB -0.688 40.111 40.800 -0.001 0.000 1.093 33 D HN 0.823 nan 8.370 nan 0.000 0.431 34 R N 0.923 121.435 120.500 0.021 0.000 2.905 34 R HA 0.315 4.655 4.340 0.000 0.000 0.273 34 R C 0.665 176.975 176.300 0.015 0.000 1.033 34 R CA 0.526 56.635 56.100 0.015 0.000 1.182 34 R CB 0.515 30.903 30.300 0.146 0.000 1.097 34 R HN 0.217 nan 8.270 nan 0.000 0.504 35 E N 0.727 120.862 120.200 -0.108 0.000 2.335 35 E HA 0.330 4.680 4.350 0.000 0.000 0.280 35 E C -1.677 174.778 176.600 -0.241 0.000 0.918 35 E CA -0.508 55.862 56.400 -0.050 0.000 0.765 35 E CB 0.969 30.626 29.700 -0.072 0.000 1.218 35 E HN 0.251 nan 8.360 nan 0.000 0.425 36 F N 2.003 121.925 119.950 -0.046 0.000 2.577 36 F HA 0.609 5.136 4.527 0.000 0.000 0.318 36 F C 0.015 175.805 175.800 -0.017 0.000 1.065 36 F CA -0.762 57.222 58.000 -0.026 0.000 0.929 36 F CB 1.827 40.813 39.000 -0.024 0.000 1.237 36 F HN 0.459 nan 8.300 nan 0.000 0.468 37 R N 0.674 121.261 120.500 0.145 0.000 2.771 37 R HA 0.986 5.326 4.340 0.000 0.000 0.274 37 R C -0.771 175.589 176.300 0.100 0.000 0.987 37 R CA -1.143 55.014 56.100 0.095 0.000 0.908 37 R CB 2.318 32.645 30.300 0.046 0.000 1.213 37 R HN 0.933 nan 8.270 nan 0.000 0.468 38 G N 0.263 109.110 108.800 0.078 0.000 2.317 38 G HA2 0.288 4.248 3.960 0.000 0.000 0.293 38 G HA3 0.288 4.248 3.960 0.000 0.000 0.293 38 G C -1.841 173.092 174.900 0.056 0.000 1.287 38 G CA -0.694 44.447 45.100 0.068 0.000 0.850 38 G HN 0.388 nan 8.290 nan 0.000 0.515 39 V N 0.984 120.928 119.914 0.050 0.000 2.383 39 V HA 0.439 4.559 4.120 0.000 0.000 0.275 39 V C 0.364 176.488 176.094 0.051 0.000 1.036 39 V CA -0.592 61.736 62.300 0.045 0.000 0.889 39 V CB 1.172 33.018 31.823 0.038 0.000 0.985 39 V HN 0.741 nan 8.190 nan 0.000 0.459 40 L N 7.120 128.377 121.223 0.055 0.000 2.562 40 L HA 0.186 4.526 4.340 0.000 0.000 0.271 40 L C 1.200 178.118 176.870 0.081 0.000 1.167 40 L CA 0.891 55.774 54.840 0.073 0.000 0.917 40 L CB 0.127 42.233 42.059 0.079 0.000 1.187 40 L HN 0.530 nan 8.230 nan 0.000 0.482 41 K N 2.272 122.719 120.400 0.078 0.000 2.214 41 K HA 0.257 4.577 4.320 0.000 0.000 0.201 41 K C 0.303 176.940 176.600 0.063 0.000 1.049 41 K CA 0.906 57.229 56.287 0.060 0.000 0.978 41 K CB 0.317 32.840 32.500 0.038 0.000 0.842 41 K HN 0.802 nan 8.250 nan 0.000 0.474 42 S N -0.617 115.138 115.700 0.091 0.000 2.636 42 S HA 0.644 5.114 4.470 0.000 0.000 0.266 42 S C -1.095 173.606 174.600 0.168 0.000 1.147 42 S CA -1.075 57.153 58.200 0.045 0.000 0.815 42 S CB 1.122 64.291 63.200 -0.053 0.000 1.119 42 S HN 0.144 nan 8.310 nan 0.000 0.470 43 F N -0.847 119.098 119.950 -0.008 0.000 2.773 43 F HA 0.882 5.409 4.527 0.000 0.000 0.314 43 F C -1.564 174.226 175.800 -0.016 0.000 1.160 43 F CA -0.782 57.213 58.000 -0.009 0.000 0.920 43 F CB 0.452 39.448 39.000 -0.007 0.000 1.323 43 F HN 0.822 nan 8.300 nan 0.000 0.457 44 D N 0.588 121.103 120.400 0.192 0.000 2.614 44 D HA 0.389 5.029 4.640 0.000 0.000 0.264 44 D C 0.616 176.987 176.300 0.119 0.000 1.092 44 D CA -0.588 53.440 54.000 0.048 0.000 1.071 44 D CB 0.678 41.470 40.800 -0.014 0.000 1.443 44 D HN 0.728 nan 8.370 nan 0.000 0.528 45 L N -1.838 119.353 121.223 -0.054 0.000 2.456 45 L HA 0.112 4.452 4.340 0.000 0.000 0.224 45 L C 1.249 178.062 176.870 -0.095 0.000 1.148 45 L CA 1.330 56.123 54.840 -0.077 0.000 0.825 45 L CB -1.356 40.614 42.059 -0.149 0.000 0.937 45 L HN 0.380 nan 8.230 nan 0.000 0.450 46 H N -0.140 118.966 119.070 0.060 0.000 2.539 46 H HA 0.221 4.777 4.556 0.000 0.000 0.267 46 H C 1.342 176.691 175.328 0.036 0.000 0.982 46 H CA 0.674 56.744 56.048 0.036 0.000 1.146 46 H CB 0.192 29.967 29.762 0.022 0.000 1.382 46 H HN 0.412 nan 8.280 nan 0.000 0.577 47 M N 0.298 119.989 119.600 0.151 0.000 2.976 47 M HA -0.208 4.272 4.480 0.000 0.000 0.209 47 M C -1.024 175.335 176.300 0.098 0.000 0.579 47 M CA 0.039 55.400 55.300 0.102 0.000 0.783 47 M CB -0.790 31.836 32.600 0.043 0.000 2.807 47 M HN 0.102 nan 8.290 nan 0.000 0.362 48 N N 1.700 120.480 118.700 0.133 0.000 2.441 48 N HA 0.530 5.270 4.740 0.000 0.000 0.251 48 N C -0.540 175.032 175.510 0.103 0.000 1.242 48 N CA 0.516 53.620 53.050 0.090 0.000 0.898 48 N CB 0.546 39.093 38.487 0.101 0.000 1.100 48 N HN 0.447 nan 8.380 nan 0.000 0.443 49 L N 0.439 121.694 121.223 0.054 0.000 2.350 49 L HA 0.589 4.929 4.340 0.000 0.000 0.260 49 L C -0.575 176.316 176.870 0.034 0.000 1.015 49 L CA -1.124 53.759 54.840 0.072 0.000 0.821 49 L CB 2.061 44.139 42.059 0.031 0.000 1.370 49 L HN 0.032 nan 8.230 nan 0.000 0.416 50 V N 2.854 122.799 119.914 0.051 0.000 2.495 50 V HA 0.530 4.650 4.120 0.000 0.000 0.298 50 V C -0.312 175.803 176.094 0.035 0.000 1.031 50 V CA -0.379 61.937 62.300 0.027 0.000 0.871 50 V CB 2.110 33.947 31.823 0.025 0.000 0.988 50 V HN 0.463 nan 8.190 nan 0.000 0.432 51 L N 4.008 125.246 121.223 0.025 0.000 2.362 51 L HA 0.629 4.969 4.340 0.000 0.000 0.271 51 L C -0.506 176.388 176.870 0.040 0.000 1.002 51 L CA -0.724 54.139 54.840 0.038 0.000 0.818 51 L CB 2.343 44.429 42.059 0.044 0.000 1.298 51 L HN 0.516 nan 8.230 nan 0.000 0.420 52 N N 1.165 119.890 118.700 0.042 0.000 2.456 52 N HA 0.201 4.941 4.740 0.000 0.000 0.296 52 N C -0.630 174.906 175.510 0.042 0.000 1.102 52 N CA -0.258 52.815 53.050 0.037 0.000 0.924 52 N CB 1.121 39.627 38.487 0.032 0.000 1.186 52 N HN 0.505 nan 8.380 nan 0.000 0.492 53 D N -0.755 119.668 120.400 0.038 0.000 2.686 53 D HA -0.187 4.453 4.640 0.000 0.000 0.235 53 D C -0.509 175.821 176.300 0.049 0.000 1.160 53 D CA 0.586 54.608 54.000 0.037 0.000 0.645 53 D CB -0.944 39.874 40.800 0.030 0.000 1.039 53 D HN 0.568 nan 8.370 nan 0.000 0.423 54 A N 0.529 123.388 122.820 0.066 0.000 2.371 54 A HA 0.513 4.833 4.320 0.000 0.000 0.257 54 A C 0.523 178.159 177.584 0.086 0.000 1.089 54 A CA -0.005 52.092 52.037 0.100 0.000 0.794 54 A CB 1.063 20.151 19.000 0.145 0.000 1.029 54 A HN 0.189 nan 8.150 nan 0.000 0.488 55 E N 0.149 120.395 120.200 0.078 0.000 2.331 55 E HA 0.321 4.671 4.350 0.000 0.000 0.275 55 E C -1.340 175.176 176.600 -0.141 0.000 0.895 55 E CA -0.578 55.817 56.400 -0.008 0.000 0.753 55 E CB 2.334 32.020 29.700 -0.022 0.000 1.216 55 E HN 0.753 nan 8.360 nan 0.000 0.434 56 E N 2.814 122.848 120.200 -0.276 0.000 2.134 56 E HA 0.330 4.680 4.350 0.000 0.000 0.278 56 E C -1.262 175.131 176.600 -0.345 0.000 0.959 56 E CA -0.582 55.455 56.400 -0.606 0.000 0.783 56 E CB 0.663 30.002 29.700 -0.602 0.000 1.095 56 E HN 0.203 nan 8.360 nan 0.000 0.399 57 L N 3.461 124.487 121.223 -0.329 0.000 2.334 57 L HA 0.542 4.882 4.340 0.000 0.000 0.270 57 L C -0.371 176.398 176.870 -0.168 0.000 1.018 57 L CA -0.396 54.335 54.840 -0.182 0.000 0.811 57 L CB 1.776 43.764 42.059 -0.119 0.000 1.271 57 L HN 0.602 nan 8.230 nan 0.000 0.443 58 E N 0.106 120.242 120.200 -0.106 0.000 2.321 58 E HA 0.297 4.647 4.350 0.000 0.000 0.281 58 E C -0.987 175.582 176.600 -0.051 0.000 0.910 58 E CA -0.311 56.040 56.400 -0.080 0.000 0.770 58 E CB 1.135 30.788 29.700 -0.079 0.000 1.225 58 E HN 0.682 nan 8.360 nan 0.000 0.417 59 D N 2.338 122.716 120.400 -0.036 0.000 2.531 59 D HA -0.286 4.354 4.640 0.000 0.000 0.176 59 D C 0.889 177.178 176.300 -0.019 0.000 1.217 59 D CA 2.062 56.049 54.000 -0.023 0.000 1.125 59 D CB -0.976 39.811 40.800 -0.021 0.000 1.148 59 D HN 0.811 nan 8.370 nan 0.000 0.430 60 G N 0.245 109.028 108.800 -0.027 0.000 3.259 60 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 60 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 60 G C -0.095 174.789 174.900 -0.027 0.000 0.993 60 G CA 0.446 45.533 45.100 -0.021 0.000 0.836 60 G HN 0.638 nan 8.290 nan 0.000 0.514 61 E N 0.857 121.037 120.200 -0.033 0.000 2.222 61 E HA 0.689 5.039 4.350 0.000 0.000 0.267 61 E C -0.332 176.238 176.600 -0.049 0.000 0.963 61 E CA -0.998 55.382 56.400 -0.034 0.000 0.837 61 E CB 2.538 32.221 29.700 -0.027 0.000 1.183 61 E HN 0.040 nan 8.360 nan 0.000 0.403 62 V N 2.304 122.190 119.914 -0.046 0.000 2.529 62 V HA -0.025 4.095 4.120 0.000 0.000 0.292 62 V C 1.047 177.105 176.094 -0.060 0.000 1.028 62 V CA 0.870 63.134 62.300 -0.059 0.000 1.074 62 V CB 0.863 32.660 31.823 -0.043 0.000 0.958 62 V HN 1.007 nan 8.190 nan 0.000 0.481 63 T N 5.301 119.805 114.554 -0.084 0.000 3.001 63 T HA 0.255 4.605 4.350 0.000 0.000 0.251 63 T C 0.537 175.198 174.700 -0.065 0.000 1.040 63 T CA -0.004 62.053 62.100 -0.072 0.000 0.985 63 T CB -0.119 68.698 68.868 -0.085 0.000 1.011 63 T HN 0.656 nan 8.240 nan 0.000 0.509 64 R N 0.539 120.995 120.500 -0.074 0.000 2.633 64 R HA 0.350 4.690 4.340 0.000 0.000 0.256 64 R C -1.826 174.453 176.300 -0.035 0.000 1.131 64 R CA -0.614 55.457 56.100 -0.048 0.000 0.994 64 R CB 1.050 31.322 30.300 -0.046 0.000 1.261 64 R HN 0.088 nan 8.270 nan 0.000 0.446 65 R N 3.947 124.441 120.500 -0.010 0.000 2.255 65 R HA 0.293 4.633 4.340 0.000 0.000 0.326 65 R C 0.108 176.423 176.300 0.025 0.000 0.986 65 R CA -0.440 55.664 56.100 0.006 0.000 0.847 65 R CB 1.145 31.448 30.300 0.005 0.000 1.111 65 R HN 0.382 nan 8.270 nan 0.000 0.452 66 L N 1.901 123.153 121.223 0.048 0.000 2.575 66 L HA 0.264 4.604 4.340 0.000 0.000 0.228 66 L C 1.446 178.348 176.870 0.053 0.000 1.075 66 L CA 0.880 55.759 54.840 0.065 0.000 0.867 66 L CB -0.191 41.940 42.059 0.119 0.000 1.097 66 L HN 1.045 nan 8.230 nan 0.000 0.485 67 G N -0.272 108.557 108.800 0.048 0.000 2.536 67 G HA2 -0.301 3.659 3.960 0.000 0.000 0.277 67 G HA3 -0.301 3.659 3.960 0.000 0.000 0.277 67 G C 0.128 175.054 174.900 0.043 0.000 1.155 67 G CA 0.064 45.187 45.100 0.038 0.000 0.960 67 G HN 0.132 nan 8.290 nan 0.000 0.544 68 T N 1.790 116.365 114.554 0.034 0.000 2.744 68 T HA 0.593 4.943 4.350 0.000 0.000 0.291 68 T C 0.273 174.990 174.700 0.029 0.000 0.957 68 T CA 0.358 62.476 62.100 0.030 0.000 1.002 68 T CB 1.143 70.024 68.868 0.021 0.000 0.919 68 T HN 1.750 nan 8.240 nan 0.000 0.468 69 V N 2.413 122.343 119.914 0.026 0.000 2.962 69 V HA 0.751 4.871 4.120 0.000 0.000 0.313 69 V C -0.810 175.272 176.094 -0.019 0.000 1.099 69 V CA -1.305 60.999 62.300 0.007 0.000 0.971 69 V CB 2.020 33.850 31.823 0.012 0.000 1.028 69 V HN 0.819 nan 8.190 nan 0.000 0.430 70 L N 3.954 125.158 121.223 -0.033 0.000 2.272 70 L HA 0.676 5.016 4.340 0.000 0.000 0.289 70 L C -0.948 175.871 176.870 -0.085 0.000 1.032 70 L CA -0.564 54.253 54.840 -0.039 0.000 0.810 70 L CB 1.026 43.072 42.059 -0.022 0.000 1.205 70 L HN 0.737 nan 8.230 nan 0.000 0.422 71 I N 5.416 125.920 120.570 -0.110 0.000 2.362 71 I HA 0.382 4.552 4.170 0.000 0.000 0.289 71 I C 0.166 176.222 176.117 -0.102 0.000 0.994 71 I CA -0.605 60.591 61.300 -0.175 0.000 1.158 71 I CB 1.567 39.403 38.000 -0.272 0.000 1.315 71 I HN 0.619 nan 8.210 nan 0.000 0.451 72 R N 3.999 124.443 120.500 -0.094 0.000 2.489 72 R HA 0.098 4.438 4.340 0.000 0.000 0.287 72 R C 1.275 177.546 176.300 -0.050 0.000 1.053 72 R CA 0.341 56.407 56.100 -0.056 0.000 1.036 72 R CB 0.905 31.171 30.300 -0.057 0.000 0.966 72 R HN 0.915 nan 8.270 nan 0.000 0.432 73 G N 3.008 111.801 108.800 -0.010 0.000 2.450 73 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 73 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 73 G C 0.761 175.655 174.900 -0.009 0.000 1.130 73 G CA 0.918 46.021 45.100 0.005 0.000 0.760 73 G HN 0.874 nan 8.290 nan 0.000 0.557 74 D N 0.249 120.637 120.400 -0.019 0.000 2.378 74 D HA -0.038 4.603 4.640 0.000 0.000 0.227 74 D C 1.504 177.788 176.300 -0.026 0.000 1.012 74 D CA 0.241 54.229 54.000 -0.020 0.000 0.905 74 D CB -0.462 40.321 40.800 -0.027 0.000 0.895 74 D HN 0.272 nan 8.370 nan 0.000 0.532 75 N N 0.061 118.737 118.700 -0.040 0.000 2.353 75 N HA 0.099 4.839 4.740 0.000 0.000 0.185 75 N C 0.346 175.827 175.510 -0.049 0.000 1.098 75 N CA -0.036 52.988 53.050 -0.043 0.000 0.872 75 N CB 1.026 39.476 38.487 -0.062 0.000 0.970 75 N HN 0.308 nan 8.380 nan 0.000 0.467 76 I N 1.064 121.604 120.570 -0.050 0.000 2.529 76 I HA -0.003 4.167 4.170 0.000 0.000 0.284 76 I C 1.385 177.477 176.117 -0.043 0.000 1.082 76 I CA -0.247 61.017 61.300 -0.060 0.000 1.406 76 I CB 1.559 39.527 38.000 -0.053 0.000 1.405 76 I HN -0.234 nan 8.210 nan 0.000 0.548 77 V N 6.144 126.012 119.914 -0.078 0.000 2.627 77 V HA 0.046 4.166 4.120 0.000 0.000 0.239 77 V C -0.336 175.786 176.094 0.046 0.000 1.077 77 V CA 0.727 63.009 62.300 -0.031 0.000 1.103 77 V CB 0.007 31.790 31.823 -0.066 0.000 0.802 77 V HN 0.781 nan 8.190 nan 0.000 0.482 78 Y N -1.947 118.355 120.300 0.003 0.000 2.624 78 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 78 Y C -1.396 174.500 175.900 -0.007 0.000 1.155 78 Y CA -2.407 55.689 58.100 -0.007 0.000 1.046 78 Y CB 0.899 39.356 38.460 -0.005 0.000 1.316 78 Y HN -0.010 nan 8.280 nan 0.000 0.457 79 I N 3.155 123.902 120.570 0.294 0.000 2.465 79 I HA 0.697 4.867 4.170 0.000 0.000 0.291 79 I C -0.521 175.723 176.117 0.211 0.000 1.014 79 I CA -0.615 60.797 61.300 0.186 0.000 1.093 79 I CB 2.185 40.207 38.000 0.037 0.000 1.267 79 I HN 0.860 nan 8.210 nan 0.000 0.431 80 S N 4.771 120.593 115.700 0.203 0.000 2.697 80 S HA 0.706 5.176 4.470 0.000 0.000 0.289 80 S C -0.648 173.997 174.600 0.074 0.000 1.149 80 S CA -1.068 57.199 58.200 0.111 0.000 0.850 80 S CB 1.921 65.183 63.200 0.103 0.000 1.151 80 S HN 0.501 nan 8.310 nan 0.000 0.491 81 R N 0.205 120.730 120.500 0.041 0.000 2.438 81 R HA 0.612 4.952 4.340 0.000 0.000 0.287 81 R C 0.801 177.125 176.300 0.041 0.000 1.077 81 R CA 0.871 56.991 56.100 0.033 0.000 1.034 81 R CB 0.340 30.651 30.300 0.018 0.000 0.993 81 R HN 0.927 nan 8.270 nan 0.000 0.459 82 G N 1.478 110.301 108.800 0.039 0.000 2.543 82 G HA2 0.432 4.392 3.960 0.000 0.000 0.267 82 G HA3 0.432 4.392 3.960 0.000 0.000 0.267 82 G C -0.877 174.040 174.900 0.028 0.000 1.406 82 G CA 0.048 45.172 45.100 0.039 0.000 1.048 82 G HN 0.726 nan 8.290 nan 0.000 0.548 83 K N 0.000 120.415 120.400 0.026 0.000 0.000 83 K HA 0.000 4.320 4.320 0.000 0.000 0.000 83 K CA 0.000 56.298 56.287 0.019 0.000 0.000 83 K CB 0.000 32.510 32.500 0.017 0.000 0.000 83 K HN 0.000 nan 8.250 nan 0.000 0.000