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 1jri_1_H DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRG 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 0.000 175.510 175.510 0.001 0.000 0.000 10 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 10 N CB 0.000 38.486 38.487 -0.002 0.000 0.000 11 V N -2.928 116.986 119.914 0.000 0.000 2.988 11 V HA 0.489 4.609 4.120 0.000 0.000 0.223 11 V C -0.217 175.878 176.094 0.003 0.000 1.144 11 V CA 0.422 62.723 62.300 0.002 0.000 1.242 11 V CB -1.023 30.800 31.823 0.000 0.000 1.073 11 V HN 0.487 nan 8.190 nan 0.000 0.508 12 Q N 0.171 119.971 119.800 0.000 0.000 3.236 12 Q HA -0.140 4.200 4.340 0.000 0.000 0.024 12 Q C 0.109 176.110 176.000 0.003 0.000 1.713 12 Q CA 0.903 56.706 55.803 0.001 0.000 0.236 12 Q CB -0.562 28.177 28.738 0.002 0.000 0.735 12 Q HN 0.868 nan 8.270 nan 0.000 0.322 13 R N 0.879 121.380 120.500 0.002 0.000 2.093 13 R HA -0.132 4.208 4.340 0.000 0.000 0.372 13 R C -2.042 174.258 176.300 -0.001 0.000 1.105 13 R CA 0.446 56.548 56.100 0.004 0.000 0.794 13 R CB -0.557 29.751 30.300 0.013 0.000 2.512 13 R HN 0.427 nan 8.270 nan 0.000 0.483 14 P HA -0.215 nan 4.420 nan 0.000 0.217 14 P C 1.342 178.617 177.300 -0.041 0.000 1.162 14 P CA 1.304 64.390 63.100 -0.024 0.000 0.901 14 P CB 0.078 31.764 31.700 -0.023 0.000 0.793 15 L N -1.068 120.138 121.223 -0.029 0.000 2.351 15 L HA -0.204 4.136 4.340 0.000 0.000 0.220 15 L C 1.837 178.708 176.870 0.002 0.000 1.127 15 L CA 1.696 56.513 54.840 -0.038 0.000 0.786 15 L CB -1.369 40.727 42.059 0.060 0.000 0.914 15 L HN -0.035 nan 8.230 nan 0.000 0.443 16 D N -0.710 119.702 120.400 0.021 0.000 2.078 16 D HA -0.174 4.466 4.640 0.000 0.000 0.193 16 D C 2.283 178.594 176.300 0.019 0.000 0.990 16 D CA 1.399 55.425 54.000 0.044 0.000 0.827 16 D CB -0.036 40.779 40.800 0.026 0.000 0.975 16 D HN 0.278 nan 8.370 nan 0.000 0.451 17 A N 0.298 123.106 122.820 -0.020 0.000 1.948 17 A HA -0.199 4.121 4.320 0.000 0.000 0.220 17 A C 2.310 179.850 177.584 -0.073 0.000 1.177 17 A CA 1.103 53.120 52.037 -0.035 0.000 0.636 17 A CB -0.918 18.057 19.000 -0.042 0.000 0.815 17 A HN 0.354 nan 8.150 nan 0.000 0.449 18 L N -0.927 120.188 121.223 -0.179 0.000 2.012 18 L HA -0.183 4.157 4.340 0.000 0.000 0.210 18 L C 2.805 179.569 176.870 -0.178 0.000 1.073 18 L CA 1.389 56.002 54.840 -0.379 0.000 0.748 18 L CB -0.868 40.607 42.059 -0.974 0.000 0.891 18 L HN 0.518 nan 8.230 nan 0.000 0.431 19 G N -0.286 108.557 108.800 0.072 0.000 2.476 19 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 19 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 19 G C 1.236 176.230 174.900 0.156 0.000 1.164 19 G CA 1.075 46.372 45.100 0.329 0.000 0.768 19 G HN 0.373 nan 8.290 nan 0.000 0.560 20 N N 0.778 119.523 118.700 0.074 0.000 2.247 20 N HA -0.079 4.661 4.740 0.000 0.000 0.189 20 N C 2.144 177.680 175.510 0.043 0.000 1.009 20 N CA 1.290 54.368 53.050 0.046 0.000 0.872 20 N CB -0.223 38.277 38.487 0.021 0.000 0.980 20 N HN 0.260 nan 8.380 nan 0.000 0.436 21 S N -0.078 115.644 115.700 0.036 0.000 2.575 21 S HA 0.201 4.671 4.470 0.000 0.000 0.215 21 S C 0.621 175.260 174.600 0.065 0.000 0.966 21 S CA -0.314 57.907 58.200 0.034 0.000 0.911 21 S CB 0.197 63.399 63.200 0.003 0.000 0.780 21 S HN 0.231 nan 8.310 nan 0.000 0.514 22 L N 2.800 124.088 121.223 0.109 0.000 2.559 22 L HA -0.014 4.326 4.340 0.000 0.000 0.282 22 L C 0.570 177.483 176.870 0.072 0.000 1.232 22 L CA 0.097 55.009 54.840 0.119 0.000 0.885 22 L CB -0.048 42.090 42.059 0.132 0.000 1.131 22 L HN 0.334 nan 8.230 nan 0.000 0.498 23 N N 0.858 119.597 118.700 0.065 0.000 2.725 23 N HA -0.172 4.568 4.740 0.000 0.000 0.249 23 N C -0.677 174.857 175.510 0.039 0.000 1.103 23 N CA 1.012 54.089 53.050 0.045 0.000 0.707 23 N CB -0.721 37.788 38.487 0.036 0.000 1.043 23 N HN 0.597 nan 8.380 nan 0.000 0.553 24 S N -0.236 115.490 115.700 0.042 0.000 2.595 24 S HA 0.623 5.093 4.470 0.000 0.000 0.281 24 S C -2.511 172.110 174.600 0.036 0.000 1.117 24 S CA -0.953 57.268 58.200 0.035 0.000 0.873 24 S CB 3.438 66.657 63.200 0.032 0.000 1.108 24 S HN -0.016 nan 8.310 nan 0.000 0.477 25 P HA 0.430 nan 4.420 nan 0.000 0.278 25 P C -0.972 176.350 177.300 0.037 0.000 1.238 25 P CA -0.353 62.768 63.100 0.036 0.000 0.794 25 P CB 0.857 32.576 31.700 0.031 0.000 0.955 26 V N 0.231 120.170 119.914 0.043 0.000 3.159 26 V HA 0.604 4.724 4.120 0.000 0.000 0.308 26 V C -0.390 175.739 176.094 0.058 0.000 1.190 26 V CA -1.185 61.142 62.300 0.045 0.000 1.037 26 V CB 2.083 33.925 31.823 0.032 0.000 1.060 26 V HN 0.310 nan 8.190 nan 0.000 0.437 27 I N 3.038 123.650 120.570 0.071 0.000 2.378 27 I HA 0.491 4.661 4.170 0.000 0.000 0.291 27 I C -1.002 175.137 176.117 0.037 0.000 0.992 27 I CA -0.577 60.768 61.300 0.075 0.000 1.154 27 I CB 1.771 39.838 38.000 0.112 0.000 1.315 27 I HN 0.405 nan 8.210 nan 0.000 0.448 28 I N 5.904 126.480 120.570 0.011 0.000 2.330 28 I HA 0.325 4.495 4.170 0.000 0.000 0.289 28 I C -0.040 175.982 176.117 -0.159 0.000 1.001 28 I CA -0.911 60.341 61.300 -0.080 0.000 1.193 28 I CB 1.175 39.142 38.000 -0.055 0.000 1.345 28 I HN 0.441 nan 8.210 nan 0.000 0.461 29 K N 6.993 127.115 120.400 -0.465 0.000 2.234 29 K HA 0.633 4.953 4.320 0.000 0.000 0.277 29 K C -0.936 175.480 176.600 -0.307 0.000 1.038 29 K CA -0.201 55.770 56.287 -0.526 0.000 0.888 29 K CB 0.804 32.520 32.500 -1.307 0.000 1.091 29 K HN 0.513 nan 8.250 nan 0.000 0.467 30 L N 3.137 124.282 121.223 -0.131 0.000 2.365 30 L HA 0.484 4.824 4.340 0.000 0.000 0.267 30 L C 0.236 177.078 176.870 -0.046 0.000 1.033 30 L CA -1.254 53.538 54.840 -0.080 0.000 0.802 30 L CB 1.265 43.304 42.059 -0.034 0.000 1.267 30 L HN 0.505 nan 8.230 nan 0.000 0.457 31 K N 0.547 120.928 120.400 -0.030 0.000 2.401 31 K HA 0.292 4.612 4.320 0.000 0.000 0.278 31 K C 0.739 177.341 176.600 0.003 0.000 1.018 31 K CA 0.755 57.037 56.287 -0.009 0.000 0.981 31 K CB 0.424 32.920 32.500 -0.008 0.000 0.933 31 K HN 0.891 nan 8.250 nan 0.000 0.477 32 G N 2.483 111.288 108.800 0.010 0.000 2.176 32 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 32 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 32 G C -0.003 174.908 174.900 0.018 0.000 0.986 32 G CA 0.088 45.197 45.100 0.015 0.000 0.643 32 G HN 0.865 nan 8.290 nan 0.000 0.522 33 D N -1.561 118.848 120.400 0.014 0.000 3.028 33 D HA -0.154 4.486 4.640 0.000 0.000 0.207 33 D C 0.851 177.162 176.300 0.018 0.000 1.100 33 D CA 1.596 55.605 54.000 0.014 0.000 0.995 33 D CB -0.803 40.010 40.800 0.021 0.000 1.108 33 D HN 0.856 nan 8.370 nan 0.000 0.421 34 R N 1.121 121.645 120.500 0.040 0.000 2.438 34 R HA 0.414 4.754 4.340 0.000 0.000 0.287 34 R C 0.623 176.992 176.300 0.115 0.000 1.077 34 R CA -0.008 56.132 56.100 0.066 0.000 1.034 34 R CB 0.747 31.118 30.300 0.119 0.000 0.993 34 R HN 0.383 nan 8.270 nan 0.000 0.459 35 E N 2.341 122.579 120.200 0.064 0.000 2.299 35 E HA 0.446 4.796 4.350 0.000 0.000 0.265 35 E C -1.177 175.490 176.600 0.113 0.000 0.911 35 E CA -0.791 55.683 56.400 0.123 0.000 0.789 35 E CB 1.404 31.113 29.700 0.014 0.000 1.246 35 E HN 0.182 nan 8.360 nan 0.000 0.427 36 F N 0.282 120.197 119.950 -0.057 0.000 2.563 36 F HA 0.539 5.066 4.527 0.000 0.000 0.316 36 F C 0.177 175.963 175.800 -0.025 0.000 1.076 36 F CA -0.969 57.011 58.000 -0.034 0.000 0.921 36 F CB 2.108 41.089 39.000 -0.032 0.000 1.209 36 F HN 0.268 nan 8.300 nan 0.000 0.462 37 R N 1.086 121.657 120.500 0.118 0.000 2.513 37 R HA 0.791 5.131 4.340 0.000 0.000 0.301 37 R C -0.446 175.902 176.300 0.081 0.000 0.968 37 R CA -0.648 55.497 56.100 0.075 0.000 0.872 37 R CB 1.628 31.944 30.300 0.026 0.000 1.177 37 R HN 0.942 nan 8.270 nan 0.000 0.444 38 G N 0.634 109.479 108.800 0.075 0.000 2.349 38 G HA2 0.208 4.168 3.960 0.000 0.000 0.294 38 G HA3 0.208 4.168 3.960 0.000 0.000 0.294 38 G C -1.596 173.337 174.900 0.056 0.000 1.380 38 G CA -0.637 44.503 45.100 0.067 0.000 0.811 38 G HN 0.244 nan 8.290 nan 0.000 0.519 39 V N 0.852 120.796 119.914 0.050 0.000 2.432 39 V HA 0.424 4.544 4.120 0.000 0.000 0.271 39 V C 0.472 176.599 176.094 0.054 0.000 1.046 39 V CA -0.583 61.745 62.300 0.047 0.000 0.945 39 V CB 1.057 32.904 31.823 0.040 0.000 0.992 39 V HN 0.714 nan 8.190 nan 0.000 0.471 40 L N 6.690 127.949 121.223 0.060 0.000 2.418 40 L HA 0.303 4.643 4.340 0.000 0.000 0.274 40 L C 1.046 177.970 176.870 0.090 0.000 1.135 40 L CA 0.769 55.657 54.840 0.080 0.000 0.870 40 L CB 0.383 42.495 42.059 0.087 0.000 1.154 40 L HN 0.515 nan 8.230 nan 0.000 0.462 41 K N 2.419 122.872 120.400 0.087 0.000 2.350 41 K HA 0.311 4.631 4.320 0.000 0.000 0.196 41 K C 0.198 176.837 176.600 0.064 0.000 1.084 41 K CA 0.834 57.160 56.287 0.065 0.000 0.967 41 K CB 0.159 32.685 32.500 0.042 0.000 0.950 41 K HN 0.760 nan 8.250 nan 0.000 0.512 42 S N -0.359 115.398 115.700 0.094 0.000 2.611 42 S HA 0.732 5.202 4.470 0.000 0.000 0.268 42 S C -1.177 173.523 174.600 0.166 0.000 1.156 42 S CA -1.091 57.128 58.200 0.031 0.000 0.817 42 S CB 1.218 64.391 63.200 -0.045 0.000 1.122 42 S HN 0.167 nan 8.310 nan 0.000 0.466 43 F N -0.862 119.088 119.950 -0.000 0.000 2.725 43 F HA 0.765 5.292 4.527 0.000 0.000 0.309 43 F C -1.485 174.314 175.800 -0.002 0.000 1.132 43 F CA -0.839 57.161 58.000 -0.000 0.000 0.957 43 F CB 0.441 39.440 39.000 -0.002 0.000 1.286 43 F HN 0.784 nan 8.300 nan 0.000 0.440 44 D N 1.600 122.123 120.400 0.205 0.000 2.506 44 D HA 0.357 4.997 4.640 0.000 0.000 0.254 44 D C 0.657 177.041 176.300 0.139 0.000 1.089 44 D CA -0.844 53.211 54.000 0.091 0.000 1.050 44 D CB 0.915 41.769 40.800 0.090 0.000 1.221 44 D HN 0.700 nan 8.370 nan 0.000 0.589 45 L N -0.483 120.705 121.223 -0.058 0.000 2.353 45 L HA -0.117 4.223 4.340 0.000 0.000 0.220 45 L C 1.445 178.196 176.870 -0.198 0.000 1.133 45 L CA 0.871 55.624 54.840 -0.145 0.000 0.798 45 L CB -0.674 41.220 42.059 -0.275 0.000 0.922 45 L HN 0.389 nan 8.230 nan 0.000 0.445 46 H N -0.942 118.168 119.070 0.066 0.000 2.539 46 H HA 0.106 4.662 4.556 0.000 0.000 0.269 46 H C 1.177 176.525 175.328 0.034 0.000 0.980 46 H CA 0.159 56.230 56.048 0.039 0.000 1.152 46 H CB 0.565 30.342 29.762 0.024 0.000 1.407 46 H HN 0.195 nan 8.280 nan 0.000 0.564 47 M N -0.163 119.518 119.600 0.135 0.000 2.990 47 M HA -0.211 4.269 4.480 0.000 0.000 0.206 47 M C -0.554 175.801 176.300 0.091 0.000 0.594 47 M CA 0.205 55.553 55.300 0.080 0.000 0.787 47 M CB -1.088 31.529 32.600 0.028 0.000 2.812 47 M HN 0.118 nan 8.290 nan 0.000 0.300 48 N N 2.146 120.925 118.700 0.131 0.000 2.454 48 N HA 0.531 5.271 4.740 0.000 0.000 0.260 48 N C -0.346 175.229 175.510 0.108 0.000 1.218 48 N CA 0.612 53.714 53.050 0.088 0.000 0.904 48 N CB 0.388 38.931 38.487 0.093 0.000 1.065 48 N HN 0.506 nan 8.380 nan 0.000 0.462 49 L N -1.205 120.056 121.223 0.063 0.000 2.409 49 L HA 0.755 5.095 4.340 0.000 0.000 0.255 49 L C -0.760 176.135 176.870 0.041 0.000 1.027 49 L CA -1.116 53.779 54.840 0.092 0.000 0.834 49 L CB 1.253 43.377 42.059 0.107 0.000 1.426 49 L HN 0.048 nan 8.230 nan 0.000 0.411 50 V N 1.777 121.726 119.914 0.057 0.000 2.555 50 V HA 0.619 4.739 4.120 0.000 0.000 0.302 50 V C -0.297 175.824 176.094 0.045 0.000 1.038 50 V CA -0.389 61.932 62.300 0.035 0.000 0.887 50 V CB 1.703 33.545 31.823 0.031 0.000 0.991 50 V HN 0.636 nan 8.190 nan 0.000 0.434 51 L N 3.652 124.898 121.223 0.038 0.000 2.362 51 L HA 0.614 4.954 4.340 0.000 0.000 0.271 51 L C -0.606 176.295 176.870 0.052 0.000 1.002 51 L CA -0.668 54.203 54.840 0.052 0.000 0.818 51 L CB 2.323 44.421 42.059 0.065 0.000 1.298 51 L HN 0.551 nan 8.230 nan 0.000 0.420 52 N N 0.798 119.528 118.700 0.049 0.000 2.466 52 N HA 0.260 5.000 4.740 0.000 0.000 0.294 52 N C -0.367 175.169 175.510 0.044 0.000 1.129 52 N CA -0.241 52.834 53.050 0.041 0.000 0.931 52 N CB 1.097 39.604 38.487 0.034 0.000 1.193 52 N HN 0.512 nan 8.380 nan 0.000 0.500 53 D N -1.010 119.412 120.400 0.038 0.000 2.882 53 D HA -0.204 4.436 4.640 0.000 0.000 0.229 53 D C -0.468 175.857 176.300 0.042 0.000 1.167 53 D CA 0.748 54.769 54.000 0.034 0.000 0.759 53 D CB -0.860 39.956 40.800 0.027 0.000 1.088 53 D HN 0.631 nan 8.370 nan 0.000 0.425 54 A N 0.347 123.204 122.820 0.063 0.000 2.507 54 A HA 0.273 4.593 4.320 0.000 0.000 0.235 54 A C 0.506 178.120 177.584 0.050 0.000 1.070 54 A CA 0.629 52.721 52.037 0.092 0.000 0.768 54 A CB 0.542 19.639 19.000 0.163 0.000 1.011 54 A HN 0.217 nan 8.150 nan 0.000 0.502 55 E N 0.204 120.414 120.200 0.016 0.000 2.287 55 E HA 0.280 4.630 4.350 0.000 0.000 0.274 55 E C -1.220 175.252 176.600 -0.213 0.000 0.896 55 E CA -0.494 55.865 56.400 -0.069 0.000 0.788 55 E CB 1.768 31.440 29.700 -0.047 0.000 1.244 55 E HN 0.768 nan 8.360 nan 0.000 0.408 56 E N 3.204 123.188 120.200 -0.359 0.000 2.316 56 E HA 0.260 4.610 4.350 0.000 0.000 0.275 56 E C -1.235 175.140 176.600 -0.374 0.000 1.029 56 E CA -0.305 55.693 56.400 -0.670 0.000 0.871 56 E CB 0.495 29.821 29.700 -0.623 0.000 1.022 56 E HN 0.184 nan 8.360 nan 0.000 0.418 57 L N 4.042 125.056 121.223 -0.349 0.000 2.342 57 L HA 0.429 4.769 4.340 0.000 0.000 0.271 57 L C -0.630 176.158 176.870 -0.137 0.000 1.008 57 L CA -0.503 54.230 54.840 -0.177 0.000 0.818 57 L CB 1.847 43.840 42.059 -0.110 0.000 1.296 57 L HN 0.639 nan 8.230 nan 0.000 0.427 58 E N 2.230 122.378 120.200 -0.088 0.000 3.374 58 E HA 0.331 4.681 4.350 0.000 0.000 0.223 58 E C -1.575 175.004 176.600 -0.035 0.000 1.210 58 E CA -0.127 56.238 56.400 -0.057 0.000 0.987 58 E CB -0.087 29.581 29.700 -0.053 0.000 1.322 58 E HN 0.491 nan 8.360 nan 0.000 0.404 59 D N 2.230 122.615 120.400 -0.025 0.000 3.241 59 D HA -0.159 4.481 4.640 0.000 0.000 0.248 59 D C 0.787 177.080 176.300 -0.012 0.000 1.093 59 D CA 1.182 55.176 54.000 -0.011 0.000 0.940 59 D CB -1.071 39.726 40.800 -0.006 0.000 0.980 59 D HN 0.795 nan 8.370 nan 0.000 0.421 60 G N 0.356 109.148 108.800 -0.012 0.000 2.257 60 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 60 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 60 G C 0.051 174.940 174.900 -0.019 0.000 0.984 60 G CA 0.895 45.989 45.100 -0.010 0.000 0.626 60 G HN 0.495 nan 8.290 nan 0.000 0.540 61 E N 0.484 120.667 120.200 -0.028 0.000 2.176 61 E HA 0.529 4.879 4.350 0.000 0.000 0.267 61 E C 0.457 177.027 176.600 -0.050 0.000 0.893 61 E CA -0.788 55.592 56.400 -0.033 0.000 0.761 61 E CB 2.390 32.074 29.700 -0.026 0.000 1.133 61 E HN 0.175 nan 8.360 nan 0.000 0.409 62 V N 2.447 122.329 119.914 -0.052 0.000 2.901 62 V HA -0.045 4.075 4.120 0.000 0.000 0.307 62 V C 1.099 177.148 176.094 -0.073 0.000 1.084 62 V CA 0.907 63.164 62.300 -0.072 0.000 1.184 62 V CB 0.448 32.237 31.823 -0.057 0.000 0.941 62 V HN 0.821 nan 8.190 nan 0.000 0.493 63 T N 3.118 117.613 114.554 -0.099 0.000 2.986 63 T HA 0.257 4.607 4.350 0.000 0.000 0.264 63 T C 0.344 174.996 174.700 -0.080 0.000 0.964 63 T CA -0.072 61.977 62.100 -0.085 0.000 0.895 63 T CB 0.134 68.942 68.868 -0.099 0.000 1.163 63 T HN 0.687 nan 8.240 nan 0.000 0.517 64 R N 0.821 121.264 120.500 -0.095 0.000 2.833 64 R HA 0.346 4.686 4.340 0.000 0.000 0.259 64 R C -2.195 174.063 176.300 -0.070 0.000 1.047 64 R CA -0.587 55.471 56.100 -0.071 0.000 0.916 64 R CB 1.219 31.479 30.300 -0.067 0.000 1.259 64 R HN 0.005 nan 8.270 nan 0.000 0.482 65 R N 3.258 123.736 120.500 -0.036 0.000 2.295 65 R HA 0.332 4.672 4.340 0.000 0.000 0.324 65 R C 0.208 176.509 176.300 0.003 0.000 0.968 65 R CA -0.433 55.656 56.100 -0.019 0.000 0.837 65 R CB 1.240 31.533 30.300 -0.011 0.000 1.133 65 R HN 0.392 nan 8.270 nan 0.000 0.450 66 L N 1.999 123.237 121.223 0.024 0.000 2.638 66 L HA 0.281 4.621 4.340 0.000 0.000 0.232 66 L C 1.418 178.317 176.870 0.047 0.000 1.099 66 L CA 0.763 55.633 54.840 0.050 0.000 0.883 66 L CB 0.055 42.176 42.059 0.103 0.000 1.136 66 L HN 1.030 nan 8.230 nan 0.000 0.492 67 G N -0.237 108.588 108.800 0.041 0.000 2.536 67 G HA2 -0.322 3.638 3.960 0.000 0.000 0.280 67 G HA3 -0.322 3.638 3.960 0.000 0.000 0.280 67 G C 0.194 175.122 174.900 0.046 0.000 1.152 67 G CA 0.130 45.252 45.100 0.036 0.000 0.970 67 G HN 0.130 nan 8.290 nan 0.000 0.549 68 T N 0.916 115.493 114.554 0.038 0.000 2.780 68 T HA 0.538 4.888 4.350 0.000 0.000 0.294 68 T C -0.186 174.540 174.700 0.042 0.000 0.949 68 T CA 0.509 62.632 62.100 0.039 0.000 1.074 68 T CB 1.530 70.415 68.868 0.028 0.000 0.910 68 T HN 1.386 nan 8.240 nan 0.000 0.501 69 V N 5.103 125.045 119.914 0.046 0.000 2.962 69 V HA 0.677 4.797 4.120 0.000 0.000 0.313 69 V C -1.236 174.860 176.094 0.004 0.000 1.099 69 V CA -1.110 61.212 62.300 0.036 0.000 0.971 69 V CB 2.178 34.045 31.823 0.073 0.000 1.028 69 V HN 0.821 nan 8.190 nan 0.000 0.430 70 L N 6.479 127.693 121.223 -0.015 0.000 2.298 70 L HA 0.632 4.972 4.340 0.000 0.000 0.284 70 L C -0.884 175.945 176.870 -0.069 0.000 1.013 70 L CA -0.437 54.386 54.840 -0.027 0.000 0.824 70 L CB 1.208 43.259 42.059 -0.013 0.000 1.221 70 L HN 0.622 nan 8.230 nan 0.000 0.418 71 I N 4.800 125.312 120.570 -0.096 0.000 2.377 71 I HA 0.396 4.566 4.170 0.000 0.000 0.293 71 I C 0.102 176.164 176.117 -0.092 0.000 0.987 71 I CA -0.719 60.489 61.300 -0.154 0.000 1.185 71 I CB 1.543 39.391 38.000 -0.253 0.000 1.341 71 I HN 0.518 nan 8.210 nan 0.000 0.455 72 R N 3.517 123.964 120.500 -0.089 0.000 2.389 72 R HA 0.180 4.520 4.340 0.000 0.000 0.295 72 R C 1.295 177.566 176.300 -0.048 0.000 1.075 72 R CA -0.013 56.055 56.100 -0.053 0.000 1.005 72 R CB 0.961 31.229 30.300 -0.053 0.000 0.987 72 R HN 0.930 nan 8.270 nan 0.000 0.452 73 G N 2.016 110.811 108.800 -0.008 0.000 2.442 73 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 73 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 73 G C 0.977 175.872 174.900 -0.009 0.000 1.141 73 G CA 0.912 46.014 45.100 0.003 0.000 0.763 73 G HN 0.720 nan 8.290 nan 0.000 0.554 74 D N 0.421 120.816 120.400 -0.009 0.000 2.315 74 D HA -0.093 4.547 4.640 0.000 0.000 0.211 74 D C 1.994 178.280 176.300 -0.024 0.000 0.977 74 D CA 0.960 54.952 54.000 -0.013 0.000 0.894 74 D CB -0.025 40.761 40.800 -0.022 0.000 0.910 74 D HN 0.285 nan 8.370 nan 0.000 0.490 75 N N -0.455 118.219 118.700 -0.042 0.000 2.325 75 N HA 0.065 4.805 4.740 0.000 0.000 0.182 75 N C 0.206 175.679 175.510 -0.062 0.000 1.088 75 N CA 0.041 53.061 53.050 -0.052 0.000 0.879 75 N CB 0.735 39.179 38.487 -0.072 0.000 0.983 75 N HN 0.297 nan 8.380 nan 0.000 0.471 76 I N 0.915 121.447 120.570 -0.064 0.000 2.575 76 I HA -0.007 4.163 4.170 0.000 0.000 0.285 76 I C 1.407 177.496 176.117 -0.048 0.000 1.085 76 I CA -0.215 61.038 61.300 -0.077 0.000 1.403 76 I CB 1.477 39.433 38.000 -0.074 0.000 1.409 76 I HN -0.238 nan 8.210 nan 0.000 0.557 77 V N 5.649 125.520 119.914 -0.072 0.000 2.788 77 V HA 0.056 4.176 4.120 0.000 0.000 0.241 77 V C -0.305 175.851 176.094 0.105 0.000 1.083 77 V CA 0.678 62.983 62.300 0.008 0.000 1.103 77 V CB 0.008 31.840 31.823 0.016 0.000 0.800 77 V HN 0.797 nan 8.190 nan 0.000 0.476 78 Y N -2.101 118.194 120.300 -0.009 0.000 2.677 78 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 78 Y C -1.456 174.433 175.900 -0.018 0.000 1.196 78 Y CA -2.231 55.860 58.100 -0.016 0.000 1.059 78 Y CB 1.055 39.508 38.460 -0.011 0.000 1.315 78 Y HN -0.065 nan 8.280 nan 0.000 0.455 79 I N 2.642 123.379 120.570 0.278 0.000 2.468 79 I HA 0.475 4.645 4.170 0.000 0.000 0.285 79 I C -0.628 175.606 176.117 0.195 0.000 1.039 79 I CA -0.716 60.675 61.300 0.152 0.000 1.074 79 I CB 1.966 39.974 38.000 0.014 0.000 1.228 79 I HN 0.709 nan 8.210 nan 0.000 0.436 80 S N 4.558 120.392 115.700 0.224 0.000 2.578 80 S HA 0.466 4.936 4.470 0.000 0.000 0.301 80 S C 0.432 175.076 174.600 0.074 0.000 1.091 80 S CA -0.933 57.346 58.200 0.133 0.000 1.032 80 S CB 1.105 64.397 63.200 0.153 0.000 1.064 80 S HN 0.730 nan 8.310 nan 0.000 0.508 81 R N 2.333 122.856 120.500 0.038 0.000 4.980 81 R HA 0.304 4.644 4.340 0.000 0.000 0.190 81 R C 0.730 177.049 176.300 0.032 0.000 2.095 81 R CA -0.261 55.855 56.100 0.026 0.000 1.717 81 R CB -1.146 29.161 30.300 0.012 0.000 1.337 81 R HN 0.417 nan 8.270 nan 0.000 0.820 82 G N 0.000 108.829 108.800 0.048 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 45.128 45.100 0.047 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925