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_E DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISRG 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.096 176.094 0.004 0.000 0.000 9 V CA 0.000 62.302 62.300 0.004 0.000 0.000 9 V CB 0.000 31.827 31.823 0.007 0.000 0.000 10 N N 2.231 120.935 118.700 0.006 0.000 2.415 10 N HA 0.174 4.914 4.740 0.000 0.000 0.246 10 N C 0.889 176.401 175.510 0.004 0.000 1.078 10 N CA 0.683 53.736 53.050 0.006 0.000 0.942 10 N CB 1.692 40.185 38.487 0.010 0.000 1.140 10 N HN 0.716 nan 8.380 nan 0.000 0.501 11 V N 1.910 121.825 119.914 0.001 0.000 3.140 11 V HA -0.155 3.965 4.120 0.000 0.000 0.269 11 V C 1.268 177.362 176.094 -0.000 0.000 1.149 11 V CA 1.406 63.706 62.300 -0.001 0.000 1.162 11 V CB -0.568 31.254 31.823 -0.002 0.000 0.756 11 V HN 0.606 nan 8.190 nan 0.000 0.523 12 Q N 0.043 119.845 119.800 0.002 0.000 2.317 12 Q HA 0.322 4.662 4.340 0.000 0.000 0.220 12 Q C 0.708 176.710 176.000 0.005 0.000 0.873 12 Q CA 0.010 55.815 55.803 0.002 0.000 0.936 12 Q CB 0.510 29.249 28.738 0.003 0.000 1.105 12 Q HN 0.611 nan 8.270 nan 0.000 0.520 13 R N 1.373 121.878 120.500 0.008 0.000 2.724 13 R HA 0.173 4.513 4.340 0.000 0.000 0.284 13 R C -1.996 174.311 176.300 0.013 0.000 1.481 13 R CA -1.328 54.781 56.100 0.015 0.000 1.652 13 R CB 0.757 31.072 30.300 0.024 0.000 1.175 13 R HN 0.037 nan 8.270 nan 0.000 0.613 14 P HA -0.183 nan 4.420 nan 0.000 0.219 14 P C 0.982 178.271 177.300 -0.019 0.000 1.146 14 P CA 0.862 63.957 63.100 -0.008 0.000 0.808 14 P CB 0.422 32.116 31.700 -0.010 0.000 0.779 15 L N 0.183 121.406 121.223 0.000 0.000 2.456 15 L HA -0.091 4.249 4.340 0.000 0.000 0.224 15 L C 1.756 178.632 176.870 0.010 0.000 1.148 15 L CA 1.565 56.398 54.840 -0.010 0.000 0.825 15 L CB -1.449 40.676 42.059 0.109 0.000 0.937 15 L HN -0.151 nan 8.230 nan 0.000 0.450 16 D N -0.575 119.848 120.400 0.038 0.000 2.182 16 D HA -0.164 4.476 4.640 0.000 0.000 0.201 16 D C 2.252 178.559 176.300 0.011 0.000 0.986 16 D CA 1.218 55.250 54.000 0.054 0.000 0.847 16 D CB 0.047 40.869 40.800 0.037 0.000 0.942 16 D HN 0.352 nan 8.370 nan 0.000 0.467 17 A N 0.179 122.978 122.820 -0.035 0.000 1.933 17 A HA -0.116 4.204 4.320 0.000 0.000 0.218 17 A C 2.281 179.800 177.584 -0.108 0.000 1.175 17 A CA 0.783 52.786 52.037 -0.056 0.000 0.628 17 A CB -0.650 18.315 19.000 -0.058 0.000 0.814 17 A HN 0.237 nan 8.150 nan 0.000 0.444 18 L N -0.802 120.278 121.223 -0.238 0.000 2.046 18 L HA -0.134 4.206 4.340 0.000 0.000 0.208 18 L C 2.818 179.542 176.870 -0.242 0.000 1.077 18 L CA 1.103 55.659 54.840 -0.473 0.000 0.747 18 L CB -0.786 40.523 42.059 -1.251 0.000 0.896 18 L HN 0.512 nan 8.230 nan 0.000 0.432 19 G N -0.215 108.590 108.800 0.008 0.000 2.450 19 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 19 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 19 G C 1.241 176.213 174.900 0.121 0.000 1.130 19 G CA 1.089 46.341 45.100 0.254 0.000 0.760 19 G HN 0.510 nan 8.290 nan 0.000 0.557 20 N N 0.086 118.815 118.700 0.047 0.000 2.459 20 N HA -0.010 4.730 4.740 0.000 0.000 0.181 20 N C 1.618 177.142 175.510 0.023 0.000 1.046 20 N CA 0.537 53.605 53.050 0.030 0.000 0.904 20 N CB 0.109 38.603 38.487 0.011 0.000 0.964 20 N HN 0.196 nan 8.380 nan 0.000 0.444 21 S N 0.444 116.151 115.700 0.011 0.000 2.556 21 S HA 0.200 4.670 4.470 0.000 0.000 0.216 21 S C 0.465 175.090 174.600 0.041 0.000 0.970 21 S CA -0.259 57.947 58.200 0.010 0.000 0.912 21 S CB 0.270 63.456 63.200 -0.023 0.000 0.790 21 S HN 0.224 nan 8.310 nan 0.000 0.504 22 L N 3.375 124.647 121.223 0.081 0.000 2.654 22 L HA 0.022 4.362 4.340 0.000 0.000 0.271 22 L C -0.022 176.887 176.870 0.065 0.000 1.169 22 L CA 0.084 54.987 54.840 0.105 0.000 0.947 22 L CB -0.252 41.888 42.059 0.135 0.000 1.232 22 L HN 0.344 nan 8.230 nan 0.000 0.486 23 N N 1.095 119.830 118.700 0.057 0.000 2.920 23 N HA -0.143 4.597 4.740 0.000 0.000 0.247 23 N C -0.735 174.795 175.510 0.033 0.000 1.123 23 N CA 0.763 53.838 53.050 0.041 0.000 0.711 23 N CB -0.947 37.561 38.487 0.035 0.000 1.065 23 N HN 0.554 nan 8.380 nan 0.000 0.554 24 S N -0.035 115.684 115.700 0.033 0.000 2.627 24 S HA 0.694 5.164 4.470 0.000 0.000 0.283 24 S C -2.664 171.952 174.600 0.026 0.000 1.127 24 S CA -0.932 57.283 58.200 0.026 0.000 0.863 24 S CB 3.407 66.620 63.200 0.022 0.000 1.121 24 S HN -0.018 nan 8.310 nan 0.000 0.479 25 P HA 0.406 nan 4.420 nan 0.000 0.286 25 P C -0.855 176.461 177.300 0.027 0.000 1.269 25 P CA -0.351 62.765 63.100 0.027 0.000 0.787 25 P CB 0.904 32.619 31.700 0.025 0.000 0.920 26 V N 1.365 121.298 119.914 0.031 0.000 3.126 26 V HA 0.654 4.774 4.120 0.000 0.000 0.314 26 V C -0.406 175.716 176.094 0.046 0.000 1.138 26 V CA -1.247 61.072 62.300 0.032 0.000 1.034 26 V CB 2.198 34.032 31.823 0.018 0.000 1.075 26 V HN 0.298 nan 8.190 nan 0.000 0.442 27 I N 2.932 123.535 120.570 0.056 0.000 2.410 27 I HA 0.461 4.631 4.170 0.000 0.000 0.286 27 I C -0.952 175.193 176.117 0.047 0.000 1.009 27 I CA -0.499 60.839 61.300 0.063 0.000 1.111 27 I CB 1.757 39.806 38.000 0.082 0.000 1.262 27 I HN 0.423 nan 8.210 nan 0.000 0.443 28 I N 5.716 126.310 120.570 0.039 0.000 2.321 28 I HA 0.327 4.497 4.170 0.000 0.000 0.291 28 I C -0.014 176.053 176.117 -0.084 0.000 0.998 28 I CA -0.779 60.515 61.300 -0.010 0.000 1.227 28 I CB 1.252 39.273 38.000 0.034 0.000 1.368 28 I HN 0.452 nan 8.210 nan 0.000 0.466 29 K N 7.131 127.327 120.400 -0.341 0.000 2.293 29 K HA 0.608 4.928 4.320 0.000 0.000 0.267 29 K C -0.931 175.497 176.600 -0.286 0.000 1.010 29 K CA -0.279 55.719 56.287 -0.482 0.000 0.875 29 K CB 0.859 32.553 32.500 -1.342 0.000 1.106 29 K HN 0.506 nan 8.250 nan 0.000 0.450 30 L N 2.744 123.909 121.223 -0.097 0.000 2.416 30 L HA 0.478 4.818 4.340 0.000 0.000 0.263 30 L C 0.470 177.325 176.870 -0.025 0.000 1.065 30 L CA -1.186 53.639 54.840 -0.026 0.000 0.798 30 L CB 0.930 43.035 42.059 0.077 0.000 1.267 30 L HN 0.499 nan 8.230 nan 0.000 0.467 31 K N 0.136 120.535 120.400 -0.002 0.000 2.355 31 K HA 0.261 4.581 4.320 0.000 0.000 0.270 31 K C 0.787 177.395 176.600 0.013 0.000 1.003 31 K CA 0.714 57.005 56.287 0.007 0.000 0.957 31 K CB 0.466 32.973 32.500 0.012 0.000 0.939 31 K HN 0.865 nan 8.250 nan 0.000 0.482 32 G N 1.685 110.492 108.800 0.011 0.000 2.199 32 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 32 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 32 G C 0.186 175.088 174.900 0.003 0.000 0.982 32 G CA 0.332 45.438 45.100 0.010 0.000 0.632 32 G HN 0.901 nan 8.290 nan 0.000 0.529 33 D N -1.616 118.782 120.400 -0.003 0.000 2.876 33 D HA -0.141 4.499 4.640 0.000 0.000 0.196 33 D C 1.082 177.362 176.300 -0.033 0.000 1.014 33 D CA 1.511 55.501 54.000 -0.017 0.000 1.012 33 D CB -0.689 40.107 40.800 -0.008 0.000 1.080 33 D HN 0.624 nan 8.370 nan 0.000 0.438 34 R N 1.322 121.810 120.500 -0.019 0.000 2.861 34 R HA 0.293 4.633 4.340 0.000 0.000 0.268 34 R C 0.727 176.987 176.300 -0.067 0.000 1.027 34 R CA 0.597 56.666 56.100 -0.053 0.000 1.163 34 R CB 0.248 30.556 30.300 0.014 0.000 1.060 34 R HN 0.480 nan 8.270 nan 0.000 0.483 35 E N 0.823 120.904 120.200 -0.198 0.000 2.321 35 E HA 0.387 4.737 4.350 0.000 0.000 0.278 35 E C -1.503 174.903 176.600 -0.323 0.000 0.902 35 E CA -0.444 55.871 56.400 -0.141 0.000 0.758 35 E CB 1.025 30.658 29.700 -0.113 0.000 1.213 35 E HN 0.248 nan 8.360 nan 0.000 0.426 36 F N 1.844 121.760 119.950 -0.056 0.000 2.561 36 F HA 0.627 5.154 4.527 0.000 0.000 0.321 36 F C 0.151 175.934 175.800 -0.027 0.000 1.065 36 F CA -0.717 57.262 58.000 -0.035 0.000 0.934 36 F CB 2.089 41.069 39.000 -0.032 0.000 1.215 36 F HN 0.296 nan 8.300 nan 0.000 0.471 37 R N 0.919 121.514 120.500 0.159 0.000 2.621 37 R HA 0.804 5.144 4.340 0.000 0.000 0.284 37 R C -0.612 175.746 176.300 0.097 0.000 0.998 37 R CA -1.102 55.054 56.100 0.094 0.000 0.895 37 R CB 2.305 32.630 30.300 0.043 0.000 1.195 37 R HN 0.916 nan 8.270 nan 0.000 0.450 38 G N 0.553 109.397 108.800 0.074 0.000 2.428 38 G HA2 0.327 4.287 3.960 0.000 0.000 0.304 38 G HA3 0.327 4.287 3.960 0.000 0.000 0.304 38 G C -1.721 173.207 174.900 0.046 0.000 1.303 38 G CA -0.612 44.524 45.100 0.061 0.000 0.825 38 G HN 0.260 nan 8.290 nan 0.000 0.484 39 V N 0.806 120.744 119.914 0.040 0.000 2.407 39 V HA 0.471 4.591 4.120 0.000 0.000 0.278 39 V C 0.213 176.331 176.094 0.040 0.000 1.037 39 V CA -0.641 61.681 62.300 0.036 0.000 0.900 39 V CB 1.259 33.102 31.823 0.032 0.000 0.983 39 V HN 0.706 nan 8.190 nan 0.000 0.459 40 L N 6.554 127.803 121.223 0.043 0.000 2.418 40 L HA 0.293 4.633 4.340 0.000 0.000 0.274 40 L C 1.079 177.994 176.870 0.075 0.000 1.135 40 L CA 0.774 55.649 54.840 0.058 0.000 0.870 40 L CB 0.343 42.435 42.059 0.055 0.000 1.154 40 L HN 0.511 nan 8.230 nan 0.000 0.462 41 K N 2.298 122.745 120.400 0.077 0.000 2.365 41 K HA 0.312 4.632 4.320 0.000 0.000 0.195 41 K C 0.064 176.714 176.600 0.084 0.000 1.079 41 K CA 0.802 57.129 56.287 0.067 0.000 0.979 41 K CB 0.208 32.732 32.500 0.041 0.000 0.929 41 K HN 0.772 nan 8.250 nan 0.000 0.523 42 S N -0.470 115.307 115.700 0.128 0.000 2.633 42 S HA 0.626 5.096 4.470 0.000 0.000 0.271 42 S C -1.208 173.533 174.600 0.236 0.000 1.112 42 S CA -1.156 57.115 58.200 0.118 0.000 0.828 42 S CB 0.746 63.945 63.200 -0.002 0.000 1.086 42 S HN 0.122 nan 8.310 nan 0.000 0.461 43 F N -0.756 119.196 119.950 0.004 0.000 2.741 43 F HA 0.889 5.416 4.527 0.000 0.000 0.313 43 F C -1.420 174.390 175.800 0.017 0.000 1.153 43 F CA -0.765 57.240 58.000 0.008 0.000 0.931 43 F CB 0.374 39.378 39.000 0.007 0.000 1.335 43 F HN 0.807 nan 8.300 nan 0.000 0.460 44 D N 0.865 121.358 120.400 0.154 0.000 2.553 44 D HA 0.336 4.976 4.640 0.000 0.000 0.249 44 D C 0.905 177.314 176.300 0.183 0.000 1.062 44 D CA -0.480 53.559 54.000 0.066 0.000 1.085 44 D CB 0.790 41.651 40.800 0.102 0.000 1.350 44 D HN 0.952 nan 8.370 nan 0.000 0.575 45 L N -1.767 119.496 121.223 0.068 0.000 2.349 45 L HA 0.025 4.365 4.340 0.000 0.000 0.220 45 L C 0.812 177.604 176.870 -0.129 0.000 1.130 45 L CA 1.308 56.127 54.840 -0.034 0.000 0.791 45 L CB -0.826 41.136 42.059 -0.162 0.000 0.918 45 L HN 0.323 nan 8.230 nan 0.000 0.444 46 H N -0.325 118.788 119.070 0.072 0.000 2.529 46 H HA 0.341 4.897 4.556 -0.000 0.000 0.277 46 H C 0.698 176.061 175.328 0.059 0.000 1.004 46 H CA 0.274 56.353 56.048 0.051 0.000 1.167 46 H CB 0.248 30.028 29.762 0.030 0.000 1.445 46 H HN 0.218 nan 8.280 nan 0.000 0.554 47 M N -0.000 119.710 119.600 0.184 0.000 2.818 47 M HA -0.233 4.247 4.480 0.000 0.000 0.204 47 M C -0.775 175.598 176.300 0.123 0.000 0.552 47 M CA 0.177 55.562 55.300 0.143 0.000 0.687 47 M CB -0.977 31.660 32.600 0.061 0.000 2.512 47 M HN 0.327 nan 8.290 nan 0.000 0.563 48 N N 1.794 120.582 118.700 0.147 0.000 2.530 48 N HA 0.690 5.430 4.740 0.000 0.000 0.273 48 N C -0.405 175.167 175.510 0.104 0.000 1.173 48 N CA 0.217 53.317 53.050 0.082 0.000 0.967 48 N CB 0.859 39.383 38.487 0.061 0.000 1.109 48 N HN 0.380 nan 8.380 nan 0.000 0.453 49 L N -1.624 119.631 121.223 0.052 0.000 2.491 49 L HA 0.717 5.057 4.340 0.000 0.000 0.254 49 L C -0.927 175.957 176.870 0.024 0.000 1.048 49 L CA -1.062 53.824 54.840 0.077 0.000 0.855 49 L CB 1.174 43.287 42.059 0.090 0.000 1.466 49 L HN 0.060 nan 8.230 nan 0.000 0.409 50 V N 1.713 121.653 119.914 0.044 0.000 2.555 50 V HA 0.644 4.764 4.120 0.000 0.000 0.302 50 V C -0.359 175.749 176.094 0.023 0.000 1.038 50 V CA -0.369 61.942 62.300 0.018 0.000 0.887 50 V CB 1.668 33.504 31.823 0.021 0.000 0.991 50 V HN 0.638 nan 8.190 nan 0.000 0.434 51 L N 3.962 125.190 121.223 0.008 0.000 2.386 51 L HA 0.617 4.957 4.340 0.000 0.000 0.271 51 L C -0.510 176.375 176.870 0.026 0.000 0.993 51 L CA -0.661 54.192 54.840 0.022 0.000 0.819 51 L CB 2.329 44.402 42.059 0.023 0.000 1.294 51 L HN 0.527 nan 8.230 nan 0.000 0.414 52 N N 1.314 120.032 118.700 0.031 0.000 2.466 52 N HA 0.194 4.934 4.740 0.000 0.000 0.294 52 N C -0.596 174.934 175.510 0.034 0.000 1.129 52 N CA -0.317 52.750 53.050 0.029 0.000 0.931 52 N CB 1.262 39.764 38.487 0.025 0.000 1.193 52 N HN 0.536 nan 8.380 nan 0.000 0.500 53 D N -0.695 119.725 120.400 0.033 0.000 2.686 53 D HA -0.187 4.453 4.640 0.000 0.000 0.235 53 D C -0.380 175.948 176.300 0.046 0.000 1.160 53 D CA 0.587 54.608 54.000 0.034 0.000 0.645 53 D CB -0.816 40.001 40.800 0.027 0.000 1.039 53 D HN 0.566 nan 8.370 nan 0.000 0.423 54 A N 1.058 123.916 122.820 0.063 0.000 2.304 54 A HA 0.553 4.873 4.320 0.000 0.000 0.271 54 A C 0.652 178.296 177.584 0.101 0.000 1.091 54 A CA -0.210 51.887 52.037 0.100 0.000 0.812 54 A CB 0.878 19.957 19.000 0.132 0.000 1.056 54 A HN 0.279 nan 8.150 nan 0.000 0.489 55 E N 0.552 120.819 120.200 0.112 0.000 2.335 55 E HA 0.404 4.754 4.350 0.000 0.000 0.280 55 E C -1.277 175.286 176.600 -0.062 0.000 0.918 55 E CA -0.693 55.730 56.400 0.037 0.000 0.765 55 E CB 1.468 31.171 29.700 0.005 0.000 1.218 55 E HN 0.632 nan 8.360 nan 0.000 0.425 56 E N 3.278 123.358 120.200 -0.200 0.000 2.167 56 E HA 0.277 4.627 4.350 0.000 0.000 0.284 56 E C -1.030 175.367 176.600 -0.337 0.000 1.016 56 E CA -0.613 55.452 56.400 -0.559 0.000 0.817 56 E CB 0.712 30.072 29.700 -0.567 0.000 1.080 56 E HN 0.349 nan 8.360 nan 0.000 0.397 57 L N 3.553 124.578 121.223 -0.330 0.000 2.400 57 L HA 0.474 4.814 4.340 0.000 0.000 0.264 57 L C -0.379 176.390 176.870 -0.169 0.000 1.061 57 L CA -0.373 54.354 54.840 -0.187 0.000 0.799 57 L CB 1.361 43.344 42.059 -0.127 0.000 1.240 57 L HN 0.545 nan 8.230 nan 0.000 0.461 58 E N 0.001 120.137 120.200 -0.107 0.000 2.294 58 E HA 0.261 4.611 4.350 0.000 0.000 0.272 58 E C -1.257 175.311 176.600 -0.054 0.000 0.896 58 E CA -0.306 56.045 56.400 -0.081 0.000 0.802 58 E CB 0.789 30.447 29.700 -0.071 0.000 1.267 58 E HN 0.519 nan 8.360 nan 0.000 0.406 59 D N 3.533 123.908 120.400 -0.043 0.000 2.733 59 D HA -0.274 4.366 4.640 0.000 0.000 0.232 59 D C 0.694 176.979 176.300 -0.024 0.000 1.161 59 D CA 1.728 55.712 54.000 -0.027 0.000 0.653 59 D CB -0.671 40.116 40.800 -0.021 0.000 1.052 59 D HN 0.941 nan 8.370 nan 0.000 0.424 60 G N -0.032 108.751 108.800 -0.029 0.000 2.175 60 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 60 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 60 G C 0.025 174.908 174.900 -0.028 0.000 0.982 60 G CA 0.379 45.465 45.100 -0.023 0.000 0.641 60 G HN 0.443 nan 8.290 nan 0.000 0.527 61 E N 0.359 120.537 120.200 -0.036 0.000 2.129 61 E HA 0.533 4.883 4.350 0.000 0.000 0.268 61 E C 0.373 176.943 176.600 -0.050 0.000 0.900 61 E CA -0.750 55.629 56.400 -0.036 0.000 0.755 61 E CB 2.301 31.983 29.700 -0.029 0.000 1.117 61 E HN 0.182 nan 8.360 nan 0.000 0.410 62 V N 3.184 123.070 119.914 -0.047 0.000 2.617 62 V HA -0.041 4.079 4.120 0.000 0.000 0.304 62 V C 1.243 177.304 176.094 -0.055 0.000 1.040 62 V CA 1.409 63.674 62.300 -0.058 0.000 1.149 62 V CB 0.532 32.331 31.823 -0.040 0.000 0.914 62 V HN 0.967 nan 8.190 nan 0.000 0.487 63 T N 1.672 116.182 114.554 -0.073 0.000 3.170 63 T HA 0.466 4.816 4.350 0.000 0.000 0.288 63 T C 0.074 174.742 174.700 -0.053 0.000 0.992 63 T CA -0.505 61.560 62.100 -0.059 0.000 0.909 63 T CB 0.097 68.926 68.868 -0.066 0.000 1.133 63 T HN 0.574 nan 8.240 nan 0.000 0.530 64 R N 0.591 121.059 120.500 -0.053 0.000 2.736 64 R HA 0.426 4.766 4.340 0.000 0.000 0.250 64 R C -2.132 174.160 176.300 -0.013 0.000 1.098 64 R CA -0.380 55.703 56.100 -0.030 0.000 0.978 64 R CB 1.014 31.293 30.300 -0.034 0.000 1.263 64 R HN 0.218 nan 8.270 nan 0.000 0.460 65 R N 5.265 125.770 120.500 0.008 0.000 2.320 65 R HA 0.393 4.733 4.340 0.000 0.000 0.319 65 R C 0.181 176.504 176.300 0.039 0.000 0.969 65 R CA -0.472 55.641 56.100 0.022 0.000 0.857 65 R CB 1.042 31.351 30.300 0.014 0.000 1.160 65 R HN 0.529 nan 8.270 nan 0.000 0.491 66 L N 1.798 123.060 121.223 0.065 0.000 2.592 66 L HA 0.214 4.554 4.340 0.000 0.000 0.227 66 L C 1.371 178.273 176.870 0.053 0.000 1.127 66 L CA 0.234 55.117 54.840 0.071 0.000 0.884 66 L CB -0.327 41.803 42.059 0.118 0.000 1.065 66 L HN 0.958 nan 8.230 nan 0.000 0.457 67 G N 0.745 109.574 108.800 0.047 0.000 2.582 67 G HA2 -0.324 3.636 3.960 0.000 0.000 0.288 67 G HA3 -0.324 3.636 3.960 0.000 0.000 0.288 67 G C 0.146 175.067 174.900 0.036 0.000 1.247 67 G CA 0.142 45.263 45.100 0.035 0.000 0.972 67 G HN 0.177 nan 8.290 nan 0.000 0.557 68 T N 0.476 115.045 114.554 0.025 0.000 2.888 68 T HA 0.449 4.800 4.350 0.000 0.000 0.301 68 T C 0.023 174.730 174.700 0.012 0.000 1.001 68 T CA 0.739 62.850 62.100 0.018 0.000 1.147 68 T CB 1.183 70.058 68.868 0.012 0.000 0.931 68 T HN 1.436 nan 8.240 nan 0.000 0.541 69 V N 4.986 124.900 119.914 0.001 0.000 2.971 69 V HA 0.604 4.724 4.120 0.000 0.000 0.309 69 V C -1.300 174.763 176.094 -0.051 0.000 1.130 69 V CA -1.043 61.243 62.300 -0.024 0.000 0.964 69 V CB 2.311 34.116 31.823 -0.030 0.000 1.029 69 V HN 0.801 nan 8.190 nan 0.000 0.427 70 L N 6.389 127.573 121.223 -0.064 0.000 2.280 70 L HA 0.627 4.967 4.340 0.000 0.000 0.287 70 L C -0.892 175.910 176.870 -0.114 0.000 1.023 70 L CA -0.474 54.326 54.840 -0.067 0.000 0.819 70 L CB 1.127 43.160 42.059 -0.043 0.000 1.212 70 L HN 0.608 nan 8.230 nan 0.000 0.420 71 I N 5.163 125.652 120.570 -0.136 0.000 2.336 71 I HA 0.357 4.527 4.170 0.000 0.000 0.292 71 I C 0.105 176.161 176.117 -0.102 0.000 0.991 71 I CA -0.696 60.493 61.300 -0.185 0.000 1.227 71 I CB 1.378 39.217 38.000 -0.268 0.000 1.366 71 I HN 0.515 nan 8.210 nan 0.000 0.466 72 R N 4.221 124.667 120.500 -0.090 0.000 2.316 72 R HA 0.148 4.488 4.340 0.000 0.000 0.314 72 R C 1.360 177.641 176.300 -0.033 0.000 1.069 72 R CA -0.054 56.017 56.100 -0.048 0.000 0.959 72 R CB 0.811 31.083 30.300 -0.046 0.000 0.987 72 R HN 0.927 nan 8.270 nan 0.000 0.446 73 G N 2.535 111.337 108.800 0.004 0.000 2.503 73 G HA2 -0.380 3.580 3.960 0.000 0.000 0.221 73 G HA3 -0.380 3.580 3.960 0.000 0.000 0.221 73 G C 1.047 175.957 174.900 0.017 0.000 1.131 73 G CA 1.166 46.278 45.100 0.021 0.000 0.756 73 G HN 0.737 nan 8.290 nan 0.000 0.572 74 D N 0.966 121.378 120.400 0.020 0.000 2.220 74 D HA -0.145 4.495 4.640 0.000 0.000 0.198 74 D C 1.970 178.274 176.300 0.007 0.000 1.001 74 D CA 1.407 55.418 54.000 0.018 0.000 0.875 74 D CB -0.175 40.629 40.800 0.007 0.000 0.921 74 D HN 0.349 nan 8.370 nan 0.000 0.454 75 N N -0.346 118.349 118.700 -0.008 0.000 2.353 75 N HA 0.052 4.792 4.740 0.000 0.000 0.185 75 N C 0.265 175.767 175.510 -0.013 0.000 1.098 75 N CA 0.016 53.060 53.050 -0.009 0.000 0.872 75 N CB 0.579 39.055 38.487 -0.018 0.000 0.970 75 N HN 0.336 nan 8.380 nan 0.000 0.467 76 I N 1.091 121.650 120.570 -0.018 0.000 2.588 76 I HA -0.028 4.142 4.170 0.000 0.000 0.283 76 I C 1.377 177.489 176.117 -0.009 0.000 1.119 76 I CA -0.166 61.118 61.300 -0.027 0.000 1.419 76 I CB 1.347 39.333 38.000 -0.024 0.000 1.394 76 I HN -0.221 nan 8.210 nan 0.000 0.562 77 V N 6.080 125.974 119.914 -0.033 0.000 2.788 77 V HA 0.050 4.170 4.120 0.000 0.000 0.241 77 V C -0.271 175.908 176.094 0.142 0.000 1.083 77 V CA 0.678 62.998 62.300 0.034 0.000 1.103 77 V CB -0.022 31.813 31.823 0.019 0.000 0.800 77 V HN 0.804 nan 8.190 nan 0.000 0.476 78 Y N -2.188 118.117 120.300 0.008 0.000 2.677 78 Y HA 0.758 5.308 4.550 -0.000 0.000 0.334 78 Y C -1.462 174.436 175.900 -0.004 0.000 1.196 78 Y CA -2.191 55.907 58.100 -0.003 0.000 1.059 78 Y CB 1.028 39.487 38.460 -0.003 0.000 1.315 78 Y HN -0.074 nan 8.280 nan 0.000 0.455 79 I N 2.431 123.173 120.570 0.288 0.000 2.534 79 I HA 0.591 4.761 4.170 0.000 0.000 0.288 79 I C -0.821 175.399 176.117 0.173 0.000 1.077 79 I CA -0.598 60.795 61.300 0.155 0.000 1.051 79 I CB 2.219 40.234 38.000 0.025 0.000 1.234 79 I HN 0.707 nan 8.210 nan 0.000 0.425 80 S N 4.383 120.184 115.700 0.169 0.000 2.671 80 S HA 0.601 5.071 4.470 0.000 0.000 0.299 80 S C -0.305 174.331 174.600 0.060 0.000 1.116 80 S CA -0.908 57.356 58.200 0.107 0.000 0.912 80 S CB 2.214 65.498 63.200 0.140 0.000 1.130 80 S HN 0.472 nan 8.310 nan 0.000 0.501 81 R N 0.005 120.527 120.500 0.036 0.000 2.615 81 R HA 0.553 4.893 4.340 0.000 0.000 0.270 81 R C 0.499 176.818 176.300 0.032 0.000 1.081 81 R CA -0.171 55.944 56.100 0.025 0.000 1.154 81 R CB 0.419 30.727 30.300 0.013 0.000 1.063 81 R HN 0.725 nan 8.270 nan 0.000 0.519 82 G N 0.000 108.816 108.800 0.027 0.000 0.000 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 82 G CA 0.000 45.117 45.100 0.028 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000