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_A DATA FIRST_RESID 12 DATA SEQUENCE QRPLDALGNS LNSPVIIKLK GDREFRGVLK SFDLHMNLVL NDAEELEDGE DATA SEQUENCE VTRRLGTVLI RGDNIVYISR GK 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.000 12 Q C 0.000 176.006 176.000 0.011 0.000 0.000 12 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 12 Q CB 0.000 28.741 28.738 0.005 0.000 0.000 13 R N -0.019 120.488 120.500 0.011 0.000 2.518 13 R HA 0.399 4.739 4.340 -0.000 0.000 0.419 13 R C -2.112 174.197 176.300 0.015 0.000 0.902 13 R CA -0.635 55.475 56.100 0.017 0.000 1.146 13 R CB 0.644 30.953 30.300 0.015 0.000 1.652 13 R HN 0.110 nan 8.270 nan 0.000 0.555 14 P HA -0.130 nan 4.420 nan 0.000 0.214 14 P C 1.329 178.628 177.300 -0.001 0.000 1.163 14 P CA 0.631 63.731 63.100 -0.001 0.000 0.883 14 P CB 0.209 31.909 31.700 -0.001 0.000 0.788 15 L N 0.345 121.583 121.223 0.025 0.000 1.971 15 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 15 L C 1.360 178.297 176.870 0.111 0.000 1.072 15 L CA 1.978 56.862 54.840 0.073 0.000 0.758 15 L CB -1.675 40.453 42.059 0.116 0.000 0.889 15 L HN -0.016 nan 8.230 nan 0.000 0.433 16 D N -0.816 119.641 120.400 0.094 0.000 2.389 16 D HA -0.036 4.604 4.640 -0.000 0.000 0.250 16 D C 1.306 177.645 176.300 0.065 0.000 1.136 16 D CA 0.920 54.977 54.000 0.095 0.000 0.945 16 D CB 0.198 41.033 40.800 0.058 0.000 0.890 16 D HN 0.433 nan 8.370 nan 0.000 0.525 17 A N -0.479 122.362 122.820 0.034 0.000 2.456 17 A HA 0.177 4.497 4.320 -0.000 0.000 0.237 17 A C 1.759 179.321 177.584 -0.037 0.000 1.217 17 A CA -0.338 51.701 52.037 0.003 0.000 0.962 17 A CB 0.215 19.209 19.000 -0.010 0.000 1.079 17 A HN 0.190 nan 8.150 nan 0.000 0.536 18 L N -0.535 120.631 121.223 -0.095 0.000 2.270 18 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 18 L C 2.374 179.150 176.870 -0.157 0.000 1.104 18 L CA 1.153 55.815 54.840 -0.297 0.000 0.804 18 L CB -0.190 41.393 42.059 -0.793 0.000 0.937 18 L HN 0.477 nan 8.230 nan 0.000 0.450 19 G N -0.082 108.796 108.800 0.131 0.000 2.432 19 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 19 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 19 G C 1.207 176.184 174.900 0.128 0.000 1.135 19 G CA 0.504 45.773 45.100 0.283 0.000 0.767 19 G HN 0.380 nan 8.290 nan 0.000 0.550 20 N N 0.901 119.638 118.700 0.063 0.000 2.364 20 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 20 N C 1.967 177.494 175.510 0.028 0.000 1.022 20 N CA 0.989 54.061 53.050 0.038 0.000 0.883 20 N CB -0.066 38.433 38.487 0.019 0.000 0.965 20 N HN 0.203 nan 8.380 nan 0.000 0.438 21 S N 0.254 115.963 115.700 0.014 0.000 2.548 21 S HA 0.219 4.689 4.470 -0.000 0.000 0.215 21 S C 0.750 175.372 174.600 0.036 0.000 0.976 21 S CA -0.381 57.824 58.200 0.008 0.000 0.908 21 S CB 0.379 63.563 63.200 -0.027 0.000 0.781 21 S HN 0.237 nan 8.310 nan 0.000 0.519 22 L N 3.185 124.456 121.223 0.081 0.000 2.667 22 L HA -0.050 4.290 4.340 -0.000 0.000 0.278 22 L C 0.241 177.154 176.870 0.071 0.000 1.217 22 L CA 0.238 55.148 54.840 0.117 0.000 0.935 22 L CB -0.078 42.073 42.059 0.154 0.000 1.193 22 L HN 0.372 nan 8.230 nan 0.000 0.493 23 N N 0.916 119.654 118.700 0.063 0.000 2.882 23 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 23 N C -0.678 174.852 175.510 0.034 0.000 1.079 23 N CA 0.976 54.052 53.050 0.044 0.000 0.800 23 N CB -0.836 37.674 38.487 0.039 0.000 1.124 23 N HN 0.538 nan 8.380 nan 0.000 0.557 24 S N 0.332 116.052 115.700 0.033 0.000 2.568 24 S HA 0.592 5.062 4.470 -0.000 0.000 0.293 24 S C -2.527 172.087 174.600 0.024 0.000 1.089 24 S CA -0.976 57.239 58.200 0.024 0.000 0.945 24 S CB 3.226 66.438 63.200 0.020 0.000 1.077 24 S HN -0.035 nan 8.310 nan 0.000 0.485 25 P HA 0.238 nan 4.420 nan 0.000 0.271 25 P C -0.603 176.711 177.300 0.025 0.000 1.226 25 P CA -0.159 62.956 63.100 0.025 0.000 0.765 25 P CB 0.507 32.221 31.700 0.023 0.000 0.835 26 V N 2.074 122.006 119.914 0.030 0.000 3.074 26 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 26 V C -0.321 175.804 176.094 0.052 0.000 1.117 26 V CA -1.268 61.051 62.300 0.032 0.000 1.014 26 V CB 2.280 34.111 31.823 0.014 0.000 1.057 26 V HN 0.302 nan 8.190 nan 0.000 0.438 27 I N 2.685 123.295 120.570 0.067 0.000 2.433 27 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 27 I C -1.221 174.949 176.117 0.088 0.000 1.001 27 I CA -0.626 60.727 61.300 0.090 0.000 1.119 27 I CB 1.998 40.066 38.000 0.114 0.000 1.289 27 I HN 0.436 nan 8.210 nan 0.000 0.438 28 I N 5.906 126.525 120.570 0.081 0.000 2.382 28 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 28 I C -0.120 175.979 176.117 -0.031 0.000 1.007 28 I CA -0.991 60.323 61.300 0.023 0.000 1.142 28 I CB 1.042 39.059 38.000 0.029 0.000 1.289 28 I HN 0.418 nan 8.210 nan 0.000 0.453 29 K N 6.990 127.205 120.400 -0.308 0.000 2.211 29 K HA 0.691 5.011 4.320 -0.000 0.000 0.275 29 K C -0.942 175.471 176.600 -0.312 0.000 1.024 29 K CA -0.194 55.818 56.287 -0.459 0.000 0.887 29 K CB 0.882 32.624 32.500 -1.262 0.000 1.084 29 K HN 0.526 nan 8.250 nan 0.000 0.463 30 L N 2.820 123.972 121.223 -0.118 0.000 2.331 30 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 30 L C 0.285 177.126 176.870 -0.048 0.000 1.015 30 L CA -1.383 53.422 54.840 -0.060 0.000 0.807 30 L CB 1.258 43.335 42.059 0.031 0.000 1.293 30 L HN 0.508 nan 8.230 nan 0.000 0.451 31 K N 0.354 120.738 120.400 -0.027 0.000 2.436 31 K HA 0.236 4.556 4.320 -0.000 0.000 0.275 31 K C 0.817 177.418 176.600 0.001 0.000 0.999 31 K CA 0.919 57.199 56.287 -0.011 0.000 0.980 31 K CB 0.341 32.838 32.500 -0.005 0.000 0.919 31 K HN 0.901 nan 8.250 nan 0.000 0.484 32 G N 2.084 110.886 108.800 0.003 0.000 2.195 32 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 32 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 32 G C 0.058 174.961 174.900 0.004 0.000 0.984 32 G CA 0.200 45.304 45.100 0.008 0.000 0.633 32 G HN 0.825 nan 8.290 nan 0.000 0.525 33 D N -1.765 118.633 120.400 -0.004 0.000 2.911 33 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 33 D C 0.716 177.005 176.300 -0.019 0.000 1.041 33 D CA 1.794 55.786 54.000 -0.013 0.000 1.013 33 D CB -0.862 39.936 40.800 -0.004 0.000 1.093 33 D HN 0.965 nan 8.370 nan 0.000 0.431 34 R N 1.484 121.987 120.500 0.004 0.000 2.442 34 R HA 0.319 4.659 4.340 -0.000 0.000 0.291 34 R C 0.409 176.721 176.300 0.019 0.000 1.069 34 R CA 0.140 56.240 56.100 -0.001 0.000 1.022 34 R CB 0.582 30.933 30.300 0.084 0.000 0.976 34 R HN 0.287 nan 8.270 nan 0.000 0.443 35 E N 3.251 123.374 120.200 -0.128 0.000 2.312 35 E HA 0.411 4.761 4.350 -0.000 0.000 0.267 35 E C -1.340 175.073 176.600 -0.311 0.000 0.894 35 E CA -0.865 55.501 56.400 -0.057 0.000 0.773 35 E CB 1.383 31.053 29.700 -0.050 0.000 1.241 35 E HN 0.306 nan 8.360 nan 0.000 0.432 36 F N 0.139 120.063 119.950 -0.044 0.000 2.577 36 F HA 0.591 5.118 4.527 0.000 0.000 0.318 36 F C 0.081 175.872 175.800 -0.015 0.000 1.065 36 F CA -0.847 57.138 58.000 -0.025 0.000 0.929 36 F CB 2.385 41.369 39.000 -0.025 0.000 1.237 36 F HN 0.340 nan 8.300 nan 0.000 0.468 37 R N 0.443 121.026 120.500 0.139 0.000 2.744 37 R HA 0.861 5.201 4.340 -0.000 0.000 0.279 37 R C -0.517 175.837 176.300 0.091 0.000 0.977 37 R CA -1.124 55.029 56.100 0.088 0.000 0.906 37 R CB 2.479 32.803 30.300 0.041 0.000 1.197 37 R HN 0.952 nan 8.270 nan 0.000 0.463 38 G N 0.142 108.984 108.800 0.070 0.000 2.324 38 G HA2 0.186 4.145 3.960 -0.000 0.000 0.293 38 G HA3 0.186 4.145 3.960 -0.000 0.000 0.293 38 G C -1.810 173.118 174.900 0.047 0.000 1.297 38 G CA -0.802 44.334 45.100 0.060 0.000 0.853 38 G HN 0.309 nan 8.290 nan 0.000 0.535 39 V N 1.269 121.209 119.914 0.043 0.000 2.334 39 V HA 0.402 4.522 4.120 -0.000 0.000 0.267 39 V C 0.622 176.742 176.094 0.043 0.000 1.040 39 V CA -0.497 61.825 62.300 0.038 0.000 0.866 39 V CB 0.828 32.672 31.823 0.035 0.000 1.019 39 V HN 0.780 nan 8.190 nan 0.000 0.468 40 L N 6.968 128.216 121.223 0.042 0.000 2.601 40 L HA 0.137 4.477 4.340 -0.000 0.000 0.277 40 L C 1.082 177.999 176.870 0.079 0.000 1.219 40 L CA 1.103 55.976 54.840 0.056 0.000 0.915 40 L CB 0.182 42.264 42.059 0.038 0.000 1.160 40 L HN 0.500 nan 8.230 nan 0.000 0.494 41 K N 2.356 122.810 120.400 0.091 0.000 2.474 41 K HA 0.314 4.634 4.320 -0.000 0.000 0.204 41 K C -0.019 176.640 176.600 0.099 0.000 1.220 41 K CA 0.385 56.721 56.287 0.080 0.000 0.966 41 K CB 0.609 33.140 32.500 0.052 0.000 1.049 41 K HN 0.632 nan 8.250 nan 0.000 0.554 42 S N -0.098 115.692 115.700 0.151 0.000 2.586 42 S HA 0.591 5.061 4.470 -0.000 0.000 0.277 42 S C -1.959 172.798 174.600 0.261 0.000 1.131 42 S CA -0.860 57.420 58.200 0.134 0.000 0.848 42 S CB 0.542 63.757 63.200 0.024 0.000 1.091 42 S HN 0.130 nan 8.310 nan 0.000 0.453 43 F N 0.883 120.834 119.950 0.001 0.000 2.713 43 F HA 0.838 5.365 4.527 -0.000 0.000 0.311 43 F C -0.965 174.838 175.800 0.004 0.000 1.141 43 F CA -0.891 57.110 58.000 0.002 0.000 0.939 43 F CB 0.280 39.281 39.000 0.001 0.000 1.325 43 F HN 0.603 nan 8.300 nan 0.000 0.453 44 D N 0.887 121.351 120.400 0.106 0.000 2.650 44 D HA 0.432 5.072 4.640 -0.000 0.000 0.255 44 D C 0.855 177.216 176.300 0.101 0.000 1.135 44 D CA -0.471 53.532 54.000 0.005 0.000 1.099 44 D CB 0.498 41.336 40.800 0.064 0.000 1.273 44 D HN 0.701 nan 8.370 nan 0.000 0.628 45 L N -2.206 118.995 121.223 -0.038 0.000 2.376 45 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 45 L C 1.341 178.139 176.870 -0.120 0.000 1.133 45 L CA 1.263 56.054 54.840 -0.083 0.000 0.816 45 L CB -1.189 40.752 42.059 -0.196 0.000 0.933 45 L HN 0.381 nan 8.230 nan 0.000 0.449 46 H N 0.686 119.797 119.070 0.067 0.000 2.547 46 H HA 0.225 4.781 4.556 -0.000 0.000 0.266 46 H C 0.795 176.154 175.328 0.051 0.000 0.988 46 H CA 0.866 56.941 56.048 0.046 0.000 1.147 46 H CB 0.185 29.963 29.762 0.027 0.000 1.365 46 H HN 0.407 nan 8.280 nan 0.000 0.589 47 M N -0.815 118.892 119.600 0.178 0.000 3.008 47 M HA -0.227 4.253 4.480 -0.000 0.000 0.213 47 M C -0.509 175.858 176.300 0.112 0.000 0.575 47 M CA 0.339 55.716 55.300 0.128 0.000 0.809 47 M CB -2.290 30.346 32.600 0.060 0.000 2.887 47 M HN 0.288 nan 8.290 nan 0.000 0.325 48 N N 2.023 120.805 118.700 0.137 0.000 2.492 48 N HA 0.473 5.213 4.740 -0.000 0.000 0.262 48 N C -0.320 175.256 175.510 0.110 0.000 1.202 48 N CA -0.081 53.018 53.050 0.082 0.000 0.926 48 N CB 0.561 39.092 38.487 0.074 0.000 1.078 48 N HN 0.308 nan 8.380 nan 0.000 0.454 49 L N -1.334 119.926 121.223 0.061 0.000 2.568 49 L HA 0.701 5.041 4.340 -0.000 0.000 0.257 49 L C -1.147 175.747 176.870 0.040 0.000 1.024 49 L CA -1.093 53.803 54.840 0.094 0.000 0.854 49 L CB 1.026 43.141 42.059 0.093 0.000 1.460 49 L HN 0.107 nan 8.230 nan 0.000 0.409 50 V N 2.068 122.019 119.914 0.062 0.000 2.483 50 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 50 V C -0.302 175.814 176.094 0.037 0.000 1.035 50 V CA -0.389 61.931 62.300 0.035 0.000 0.896 50 V CB 1.598 33.444 31.823 0.037 0.000 0.986 50 V HN 0.637 nan 8.190 nan 0.000 0.447 51 L N 4.482 125.719 121.223 0.023 0.000 2.381 51 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 51 L C -0.509 176.384 176.870 0.038 0.000 0.988 51 L CA -0.590 54.271 54.840 0.035 0.000 0.824 51 L CB 2.155 44.238 42.059 0.039 0.000 1.263 51 L HN 0.570 nan 8.230 nan 0.000 0.410 52 N N 1.644 120.367 118.700 0.039 0.000 2.482 52 N HA 0.199 4.939 4.740 -0.000 0.000 0.279 52 N C -0.262 175.271 175.510 0.039 0.000 1.182 52 N CA -0.357 52.715 53.050 0.035 0.000 0.969 52 N CB 1.003 39.508 38.487 0.030 0.000 1.201 52 N HN 0.521 nan 8.380 nan 0.000 0.523 53 D N -1.362 119.060 120.400 0.036 0.000 2.737 53 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 53 D C -0.243 176.084 176.300 0.045 0.000 1.155 53 D CA 0.615 54.635 54.000 0.035 0.000 0.667 53 D CB -1.245 39.572 40.800 0.029 0.000 1.060 53 D HN 0.593 nan 8.370 nan 0.000 0.427 54 A N 0.279 123.135 122.820 0.061 0.000 2.406 54 A HA 0.415 4.735 4.320 -0.000 0.000 0.243 54 A C 0.518 178.149 177.584 0.079 0.000 1.082 54 A CA 0.165 52.258 52.037 0.093 0.000 0.786 54 A CB 0.725 19.806 19.000 0.135 0.000 1.029 54 A HN 0.195 nan 8.150 nan 0.000 0.495 55 E N 0.087 120.333 120.200 0.077 0.000 2.291 55 E HA 0.293 4.643 4.350 -0.000 0.000 0.276 55 E C -1.336 175.207 176.600 -0.096 0.000 0.896 55 E CA -0.424 55.978 56.400 0.004 0.000 0.774 55 E CB 2.022 31.715 29.700 -0.013 0.000 1.227 55 E HN 0.740 nan 8.360 nan 0.000 0.413 56 E N 3.749 123.824 120.200 -0.208 0.000 2.167 56 E HA 0.312 4.662 4.350 -0.000 0.000 0.284 56 E C -1.158 175.223 176.600 -0.365 0.000 1.016 56 E CA -0.497 55.565 56.400 -0.564 0.000 0.817 56 E CB 0.548 29.943 29.700 -0.508 0.000 1.080 56 E HN 0.258 nan 8.360 nan 0.000 0.397 57 L N 3.585 124.581 121.223 -0.377 0.000 2.313 57 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 57 L C -0.548 176.214 176.870 -0.181 0.000 1.010 57 L CA -0.602 54.112 54.840 -0.209 0.000 0.814 57 L CB 1.863 43.841 42.059 -0.136 0.000 1.304 57 L HN 0.565 nan 8.230 nan 0.000 0.441 58 E N -0.301 119.832 120.200 -0.112 0.000 2.287 58 E HA 0.384 4.734 4.350 -0.000 0.000 0.274 58 E C -1.221 175.348 176.600 -0.052 0.000 0.896 58 E CA -0.319 56.033 56.400 -0.080 0.000 0.788 58 E CB 1.195 30.852 29.700 -0.073 0.000 1.244 58 E HN 0.624 nan 8.360 nan 0.000 0.408 59 D N 2.410 122.787 120.400 -0.037 0.000 3.070 59 D HA -0.238 4.402 4.640 -0.000 0.000 0.220 59 D C 0.770 177.057 176.300 -0.020 0.000 1.176 59 D CA 1.771 55.757 54.000 -0.023 0.000 0.924 59 D CB -1.105 39.683 40.800 -0.020 0.000 1.124 59 D HN 0.847 nan 8.370 nan 0.000 0.411 60 G N -0.658 108.125 108.800 -0.028 0.000 2.144 60 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 60 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 60 G C -0.133 174.751 174.900 -0.028 0.000 0.988 60 G CA 0.162 45.249 45.100 -0.023 0.000 0.659 60 G HN 0.482 nan 8.290 nan 0.000 0.522 61 E N 0.620 120.797 120.200 -0.038 0.000 2.129 61 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 61 E C 0.597 177.165 176.600 -0.053 0.000 0.900 61 E CA -0.669 55.708 56.400 -0.037 0.000 0.755 61 E CB 1.461 31.142 29.700 -0.032 0.000 1.117 61 E HN 0.320 nan 8.360 nan 0.000 0.410 62 V N 5.411 125.297 119.914 -0.048 0.000 2.506 62 V HA -0.081 4.039 4.120 -0.000 0.000 0.296 62 V C 1.003 177.061 176.094 -0.060 0.000 1.004 62 V CA 1.322 63.588 62.300 -0.057 0.000 1.150 62 V CB 0.443 32.243 31.823 -0.038 0.000 0.911 62 V HN 0.892 nan 8.190 nan 0.000 0.476 63 T N 5.689 120.193 114.554 -0.085 0.000 3.039 63 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 63 T C 0.690 175.354 174.700 -0.060 0.000 1.052 63 T CA 0.578 62.633 62.100 -0.075 0.000 1.125 63 T CB 0.136 68.945 68.868 -0.099 0.000 0.908 63 T HN 0.605 nan 8.240 nan 0.000 0.473 64 R N 0.334 120.794 120.500 -0.066 0.000 2.629 64 R HA 0.437 4.777 4.340 -0.000 0.000 0.266 64 R C -1.567 174.721 176.300 -0.021 0.000 1.051 64 R CA -0.919 55.160 56.100 -0.035 0.000 0.895 64 R CB 1.502 31.787 30.300 -0.024 0.000 1.246 64 R HN -0.138 nan 8.270 nan 0.000 0.459 65 R N 3.075 123.574 120.500 -0.001 0.000 2.239 65 R HA 0.270 4.610 4.340 -0.000 0.000 0.332 65 R C 0.642 176.958 176.300 0.028 0.000 0.988 65 R CA -0.279 55.828 56.100 0.012 0.000 0.859 65 R CB 0.609 30.914 30.300 0.008 0.000 1.148 65 R HN 0.621 nan 8.270 nan 0.000 0.482 66 L N 0.619 121.871 121.223 0.049 0.000 2.416 66 L HA 0.170 4.510 4.340 -0.000 0.000 0.216 66 L C 1.467 178.367 176.870 0.050 0.000 1.098 66 L CA 0.652 55.529 54.840 0.063 0.000 0.840 66 L CB -0.252 41.873 42.059 0.110 0.000 0.981 66 L HN 0.875 nan 8.230 nan 0.000 0.462 67 G N 0.605 109.433 108.800 0.046 0.000 2.523 67 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.271 67 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.271 67 G C 0.089 175.013 174.900 0.040 0.000 1.146 67 G CA 0.047 45.169 45.100 0.037 0.000 0.961 67 G HN 0.148 nan 8.290 nan 0.000 0.549 68 T N 1.005 115.578 114.554 0.032 0.000 2.761 68 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 68 T C -0.208 174.508 174.700 0.026 0.000 0.934 68 T CA 0.561 62.678 62.100 0.028 0.000 1.091 68 T CB 1.502 70.382 68.868 0.020 0.000 0.896 68 T HN 1.414 nan 8.240 nan 0.000 0.515 69 V N 5.043 124.970 119.914 0.022 0.000 2.841 69 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 69 V C -1.462 174.619 176.094 -0.023 0.000 1.090 69 V CA -1.115 61.187 62.300 0.003 0.000 0.930 69 V CB 2.136 33.966 31.823 0.013 0.000 1.014 69 V HN 0.727 nan 8.190 nan 0.000 0.425 70 L N 7.501 128.702 121.223 -0.037 0.000 2.287 70 L HA 0.689 5.029 4.340 -0.000 0.000 0.287 70 L C -0.739 176.079 176.870 -0.087 0.000 1.022 70 L CA 0.212 55.026 54.840 -0.043 0.000 0.814 70 L CB 1.077 43.122 42.059 -0.024 0.000 1.217 70 L HN 0.588 nan 8.230 nan 0.000 0.420 71 I N 4.792 125.295 120.570 -0.111 0.000 2.441 71 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 71 I C 0.175 176.232 176.117 -0.101 0.000 0.994 71 I CA -0.840 60.357 61.300 -0.171 0.000 1.144 71 I CB 1.466 39.300 38.000 -0.275 0.000 1.314 71 I HN 0.503 nan 8.210 nan 0.000 0.445 72 R N 3.314 123.756 120.500 -0.097 0.000 2.340 72 R HA 0.201 4.541 4.340 -0.000 0.000 0.300 72 R C 1.260 177.530 176.300 -0.049 0.000 1.069 72 R CA -0.056 56.009 56.100 -0.057 0.000 0.984 72 R CB 1.015 31.282 30.300 -0.056 0.000 1.003 72 R HN 0.943 nan 8.270 nan 0.000 0.459 73 G N 2.018 110.813 108.800 -0.009 0.000 2.442 73 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 73 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 73 G C 1.001 175.899 174.900 -0.002 0.000 1.141 73 G CA 0.827 45.931 45.100 0.007 0.000 0.763 73 G HN 0.698 nan 8.290 nan 0.000 0.554 74 D N 0.460 120.858 120.400 -0.004 0.000 2.315 74 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 74 D C 1.947 178.238 176.300 -0.016 0.000 0.977 74 D CA 1.097 55.093 54.000 -0.007 0.000 0.894 74 D CB -0.332 40.456 40.800 -0.019 0.000 0.910 74 D HN 0.539 nan 8.370 nan 0.000 0.490 75 N N -1.171 117.510 118.700 -0.032 0.000 2.254 75 N HA 0.179 4.919 4.740 -0.000 0.000 0.190 75 N C -0.150 175.332 175.510 -0.045 0.000 1.107 75 N CA -0.302 52.727 53.050 -0.036 0.000 0.869 75 N CB 0.864 39.322 38.487 -0.049 0.000 0.983 75 N HN 0.165 nan 8.380 nan 0.000 0.487 76 I N 0.994 121.536 120.570 -0.048 0.000 2.474 76 I HA 0.022 4.192 4.170 -0.000 0.000 0.287 76 I C 1.048 177.139 176.117 -0.043 0.000 1.048 76 I CA -0.272 60.991 61.300 -0.060 0.000 1.383 76 I CB 1.541 39.510 38.000 -0.052 0.000 1.412 76 I HN -0.110 nan 8.210 nan 0.000 0.531 77 V N 5.973 125.836 119.914 -0.085 0.000 2.490 77 V HA 0.012 4.132 4.120 -0.000 0.000 0.238 77 V C -0.216 175.919 176.094 0.068 0.000 1.056 77 V CA 0.862 63.143 62.300 -0.031 0.000 1.075 77 V CB -0.081 31.690 31.823 -0.087 0.000 0.746 77 V HN 0.783 nan 8.190 nan 0.000 0.479 78 Y N -2.071 118.232 120.300 0.005 0.000 2.625 78 Y HA 0.800 5.349 4.550 -0.000 0.000 0.338 78 Y C -1.207 174.689 175.900 -0.007 0.000 1.123 78 Y CA -2.261 55.836 58.100 -0.005 0.000 1.046 78 Y CB 1.169 39.627 38.460 -0.003 0.000 1.299 78 Y HN -0.035 nan 8.280 nan 0.000 0.464 79 I N 2.686 123.431 120.570 0.293 0.000 2.533 79 I HA 0.597 4.767 4.170 -0.000 0.000 0.290 79 I C -0.930 175.288 176.117 0.168 0.000 1.056 79 I CA -0.779 60.624 61.300 0.171 0.000 1.057 79 I CB 2.426 40.440 38.000 0.024 0.000 1.240 79 I HN 0.832 nan 8.210 nan 0.000 0.423 80 S N 4.751 120.547 115.700 0.159 0.000 2.570 80 S HA 0.628 5.098 4.470 -0.000 0.000 0.286 80 S C -0.584 174.044 174.600 0.045 0.000 1.099 80 S CA -1.130 57.115 58.200 0.075 0.000 0.913 80 S CB 1.804 65.042 63.200 0.063 0.000 1.085 80 S HN 0.569 nan 8.310 nan 0.000 0.480 81 R N 1.732 122.241 120.500 0.015 0.000 2.404 81 R HA 0.379 4.719 4.340 -0.000 0.000 0.315 81 R C 1.360 177.671 176.300 0.018 0.000 1.032 81 R CA 0.287 56.393 56.100 0.010 0.000 0.992 81 R CB -0.194 30.106 30.300 -0.001 0.000 0.959 81 R HN 0.849 nan 8.270 nan 0.000 0.428 82 G N 3.059 111.873 108.800 0.023 0.000 2.421 82 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.238 82 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.238 82 G C -0.164 174.746 174.900 0.017 0.000 1.544 82 G CA -0.109 45.006 45.100 0.026 0.000 1.044 82 G HN 0.618 nan 8.290 nan 0.000 0.537 83 K N 0.000 120.410 120.400 0.016 0.000 2.780 83 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 83 K CA 0.000 56.294 56.287 0.012 0.000 0.838 83 K CB 0.000 32.506 32.500 0.011 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543