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 3adg_1_A DATA FIRST_RESID 13 DATA SEQUENCE SHVFKSRLQE YAQKYKLPTP VYEIVKEGPS HKSLFQSTVI LDGVRYNSLP DATA SEQUENCE GFFNRKAAEQ SAAEVALREL AK 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 13 S HA 0.000 nan 4.470 nan 0.000 0.000 13 S C 0.000 174.511 174.600 -0.148 0.000 0.000 13 S CA 0.000 58.131 58.200 -0.115 0.000 0.000 13 S CB 0.000 63.282 63.200 0.136 0.000 0.000 14 H N 1.632 120.563 119.070 -0.232 0.000 2.326 14 H HA 0.081 4.618 4.556 -0.033 0.000 0.301 14 H C 1.760 176.924 175.328 -0.274 0.000 1.081 14 H CA 1.778 57.695 56.048 -0.218 0.000 1.334 14 H CB -0.019 29.636 29.762 -0.178 0.000 1.385 14 H HN 0.470 nan 8.280 nan 0.000 0.504 15 V N 0.488 120.171 119.914 -0.386 0.000 3.432 15 V HA 0.089 4.188 4.120 -0.035 0.000 0.298 15 V C 1.203 177.138 176.094 -0.265 0.000 1.464 15 V CA -0.027 62.095 62.300 -0.296 0.000 1.046 15 V CB -0.657 31.029 31.823 -0.228 0.000 0.887 15 V HN 0.095 nan 8.190 nan 0.000 0.441 16 F N 0.587 120.527 119.950 -0.017 0.000 2.146 16 F HA -0.064 4.451 4.527 -0.021 0.000 0.298 16 F C 2.297 178.100 175.800 0.004 0.000 1.096 16 F CA 1.780 59.768 58.000 -0.021 0.000 1.275 16 F CB -0.217 38.758 39.000 -0.043 0.000 1.008 16 F HN 0.089 nan 8.300 nan 0.000 0.480 17 K N 0.573 121.070 120.400 0.161 0.000 2.032 17 K HA -0.172 4.127 4.320 -0.035 0.000 0.209 17 K C 2.302 178.969 176.600 0.112 0.000 1.048 17 K CA 1.882 58.248 56.287 0.132 0.000 0.927 17 K CB -0.523 31.979 32.500 0.003 0.000 0.712 17 K HN 0.290 nan 8.250 nan 0.000 0.441 18 S N 1.190 116.923 115.700 0.056 0.000 2.382 18 S HA -0.152 4.297 4.470 -0.035 0.000 0.228 18 S C 1.994 176.638 174.600 0.074 0.000 1.027 18 S CA 0.907 59.137 58.200 0.050 0.000 0.991 18 S CB -0.298 62.910 63.200 0.013 0.000 0.823 18 S HN 0.239 nan 8.310 nan 0.000 0.469 19 R N 0.172 120.720 120.500 0.079 0.000 2.115 19 R HA 0.125 4.443 4.340 -0.035 0.000 0.230 19 R C 2.312 178.696 176.300 0.140 0.000 1.111 19 R CA 1.179 57.340 56.100 0.102 0.000 0.976 19 R CB -0.524 29.838 30.300 0.104 0.000 0.870 19 R HN 0.376 nan 8.270 nan 0.000 0.445 20 L N 0.941 122.243 121.223 0.132 0.000 2.072 20 L HA -0.132 4.187 4.340 -0.035 0.000 0.205 20 L C 2.367 179.344 176.870 0.178 0.000 1.079 20 L CA 1.673 56.586 54.840 0.121 0.000 0.752 20 L CB -0.399 41.705 42.059 0.075 0.000 0.906 20 L HN 0.013 nan 8.230 nan 0.000 0.436 21 Q N 0.191 120.084 119.800 0.155 0.000 2.096 21 Q HA -0.242 4.077 4.340 -0.035 0.000 0.204 21 Q C 2.026 178.108 176.000 0.136 0.000 0.982 21 Q CA 2.141 58.028 55.803 0.140 0.000 0.850 21 Q CB -0.213 28.593 28.738 0.112 0.000 0.901 21 Q HN 0.635 nan 8.270 nan 0.000 0.422 22 E N -1.228 119.051 120.200 0.132 0.000 2.077 22 E HA -0.209 4.120 4.350 -0.035 0.000 0.193 22 E C 1.779 178.466 176.600 0.146 0.000 0.989 22 E CA 1.120 57.585 56.400 0.109 0.000 0.800 22 E CB -0.343 29.413 29.700 0.093 0.000 0.746 22 E HN 0.496 nan 8.360 nan 0.000 0.452 23 Y N 1.398 121.760 120.300 0.103 0.000 2.097 23 Y HA -0.318 4.222 4.550 -0.018 0.000 0.282 23 Y C 2.303 178.334 175.900 0.219 0.000 1.152 23 Y CA 1.772 59.982 58.100 0.183 0.000 1.136 23 Y CB -0.369 38.164 38.460 0.122 0.000 0.975 23 Y HN 0.014 nan 8.280 nan 0.000 0.498 24 A N 0.123 123.151 122.820 0.346 0.000 1.892 24 A HA -0.336 3.963 4.320 -0.035 0.000 0.218 24 A C 2.265 179.907 177.584 0.095 0.000 1.188 24 A CA 2.206 54.379 52.037 0.226 0.000 0.631 24 A CB -1.083 18.027 19.000 0.185 0.000 0.822 24 A HN 0.701 nan 8.150 nan 0.000 0.447 25 Q N -0.540 119.298 119.800 0.063 0.000 2.079 25 Q HA -0.206 4.113 4.340 -0.035 0.000 0.200 25 Q C 2.193 178.157 176.000 -0.060 0.000 0.974 25 Q CA 1.862 57.671 55.803 0.010 0.000 0.840 25 Q CB -0.160 28.586 28.738 0.013 0.000 0.898 25 Q HN 0.706 nan 8.270 nan 0.000 0.430 26 K N -0.484 119.844 120.400 -0.119 0.000 2.074 26 K HA -0.197 4.102 4.320 -0.035 0.000 0.209 26 K C 0.875 177.195 176.600 -0.467 0.000 1.048 26 K CA 1.587 57.687 56.287 -0.311 0.000 0.926 26 K CB -0.136 32.120 32.500 -0.407 0.000 0.713 26 K HN 0.281 nan 8.250 nan 0.000 0.444 27 Y N 1.010 121.152 120.300 -0.264 0.000 2.532 27 Y HA 0.172 4.706 4.550 -0.028 0.000 0.283 27 Y C -0.234 175.599 175.900 -0.111 0.000 1.181 27 Y CA -0.289 57.670 58.100 -0.235 0.000 1.256 27 Y CB 0.676 38.887 38.460 -0.415 0.000 1.112 27 Y HN -0.036 nan 8.280 nan 0.000 0.521 28 K N 0.117 120.520 120.400 0.005 0.000 3.096 28 K HA -0.184 4.115 4.320 -0.035 0.000 0.266 28 K C -1.017 175.612 176.600 0.048 0.000 1.043 28 K CA 0.552 56.848 56.287 0.016 0.000 0.758 28 K CB -2.239 30.264 32.500 0.005 0.000 1.260 28 K HN 0.440 nan 8.250 nan 0.000 0.481 29 L N 0.052 121.317 121.223 0.069 0.000 2.330 29 L HA 0.492 4.811 4.340 -0.035 0.000 0.271 29 L C -1.816 175.096 176.870 0.070 0.000 1.013 29 L CA -2.442 52.447 54.840 0.082 0.000 0.816 29 L CB 1.058 43.193 42.059 0.127 0.000 1.287 29 L HN -0.191 nan 8.230 nan 0.000 0.435 30 P HA 0.030 nan 4.420 nan 0.000 0.267 30 P C -0.491 176.846 177.300 0.062 0.000 1.200 30 P CA -0.200 62.930 63.100 0.051 0.000 0.772 30 P CB 0.264 31.988 31.700 0.039 0.000 0.855 31 T N 4.762 119.352 114.554 0.060 0.000 2.867 31 T HA 0.028 4.357 4.350 -0.035 0.000 0.290 31 T C -2.018 172.716 174.700 0.057 0.000 1.025 31 T CA -0.261 61.882 62.100 0.072 0.000 1.146 31 T CB -0.828 68.084 68.868 0.074 0.000 1.024 31 T HN 0.335 nan 8.240 nan 0.000 0.519 32 P HA 0.174 nan 4.420 nan 0.000 0.265 32 P C -0.471 176.773 177.300 -0.093 0.000 1.193 32 P CA -0.245 62.818 63.100 -0.060 0.000 0.765 32 P CB 0.461 32.096 31.700 -0.108 0.000 0.823 33 V N 4.858 124.670 119.914 -0.169 0.000 2.630 33 V HA 0.460 4.558 4.120 -0.035 0.000 0.305 33 V C -1.271 174.644 176.094 -0.297 0.000 1.046 33 V CA -0.650 61.595 62.300 -0.092 0.000 0.934 33 V CB 0.884 32.703 31.823 -0.006 0.000 1.003 33 V HN 0.318 nan 8.190 nan 0.000 0.451 34 Y N 3.478 123.802 120.300 0.039 0.000 2.341 34 Y HA 0.533 5.060 4.550 -0.039 0.000 0.338 34 Y C 0.321 176.246 175.900 0.042 0.000 0.965 34 Y CA -0.598 57.526 58.100 0.040 0.000 1.108 34 Y CB 1.523 40.002 38.460 0.031 0.000 1.180 34 Y HN 0.600 nan 8.280 nan 0.000 0.458 35 E N 3.944 124.234 120.200 0.150 0.000 2.227 35 E HA 0.482 4.811 4.350 -0.035 0.000 0.282 35 E C -0.987 175.706 176.600 0.154 0.000 1.015 35 E CA -0.445 56.029 56.400 0.122 0.000 0.823 35 E CB 1.468 31.212 29.700 0.073 0.000 1.081 35 E HN 0.496 nan 8.360 nan 0.000 0.396 36 I N 3.083 123.741 120.570 0.146 0.000 2.362 36 I HA 0.243 4.391 4.170 -0.035 0.000 0.289 36 I C -0.659 175.544 176.117 0.143 0.000 0.994 36 I CA -0.888 60.518 61.300 0.176 0.000 1.158 36 I CB 1.502 39.619 38.000 0.195 0.000 1.315 36 I HN 0.177 nan 8.210 nan 0.000 0.451 37 V N 6.756 126.752 119.914 0.137 0.000 2.435 37 V HA 0.395 4.493 4.120 -0.035 0.000 0.290 37 V C -0.068 176.014 176.094 -0.019 0.000 1.030 37 V CA -0.661 61.676 62.300 0.061 0.000 0.881 37 V CB 1.802 33.653 31.823 0.046 0.000 0.983 37 V HN 0.625 nan 8.190 nan 0.000 0.445 38 K N 4.151 124.474 120.400 -0.129 0.000 2.345 38 K HA 0.694 4.992 4.320 -0.035 0.000 0.255 38 K C -0.829 175.620 176.600 -0.252 0.000 0.934 38 K CA -0.494 55.559 56.287 -0.390 0.000 0.801 38 K CB 1.812 34.044 32.500 -0.447 0.000 1.137 38 K HN 0.839 nan 8.250 nan 0.000 0.424 39 E N 1.332 121.371 120.200 -0.269 0.000 2.446 39 E HA 0.578 4.907 4.350 -0.035 0.000 0.276 39 E C -0.681 175.842 176.600 -0.127 0.000 0.969 39 E CA -0.986 55.327 56.400 -0.146 0.000 0.800 39 E CB 1.851 31.498 29.700 -0.087 0.000 1.341 39 E HN 0.854 nan 8.360 nan 0.000 0.460 40 G N 0.934 109.691 108.800 -0.072 0.000 2.728 40 G HA2 -0.152 3.787 3.960 -0.035 0.000 0.294 40 G HA3 -0.152 3.787 3.960 -0.035 0.000 0.294 40 G C -2.649 172.230 174.900 -0.034 0.000 1.342 40 G CA -1.187 43.888 45.100 -0.042 0.000 0.866 40 G HN 0.400 nan 8.290 nan 0.000 0.534 41 P HA 0.203 nan 4.420 nan 0.000 0.264 41 P C 1.388 178.697 177.300 0.015 0.000 1.183 41 P CA 0.655 63.763 63.100 0.013 0.000 0.763 41 P CB 0.783 32.499 31.700 0.027 0.000 0.807 42 S N 2.031 117.753 115.700 0.036 0.000 2.392 42 S HA -0.275 4.174 4.470 -0.035 0.000 0.232 42 S C 1.180 175.712 174.600 -0.113 0.000 1.041 42 S CA 1.384 59.580 58.200 -0.005 0.000 1.026 42 S CB -0.953 62.292 63.200 0.075 0.000 0.845 42 S HN 0.570 nan 8.310 nan 0.000 0.465 43 H N 0.268 119.343 119.070 0.009 0.000 2.594 43 H HA 0.333 4.868 4.556 -0.035 0.000 0.279 43 H C -0.122 175.209 175.328 0.004 0.000 1.042 43 H CA -0.056 56.001 56.048 0.015 0.000 1.177 43 H CB 0.439 30.205 29.762 0.006 0.000 1.524 43 H HN 0.296 nan 8.280 nan 0.000 0.537 44 K N 1.492 121.933 120.400 0.069 0.000 3.271 44 K HA 0.270 4.569 4.320 -0.035 0.000 0.192 44 K C -0.068 176.552 176.600 0.034 0.000 1.108 44 K CA -0.150 56.153 56.287 0.028 0.000 0.902 44 K CB 1.426 33.931 32.500 0.007 0.000 0.889 44 K HN -0.057 nan 8.250 nan 0.000 0.520 45 S N 0.955 116.679 115.700 0.041 0.000 2.593 45 S HA 0.438 4.887 4.470 -0.035 0.000 0.269 45 S C 0.322 174.942 174.600 0.034 0.000 1.334 45 S CA -0.296 57.870 58.200 -0.058 0.000 1.015 45 S CB 0.896 63.965 63.200 -0.219 0.000 0.912 45 S HN 0.269 nan 8.310 nan 0.000 0.541 46 L N 2.000 123.150 121.223 -0.121 0.000 2.362 46 L HA 0.637 4.955 4.340 -0.035 0.000 0.271 46 L C -1.357 175.408 176.870 -0.174 0.000 1.002 46 L CA -0.567 54.304 54.840 0.053 0.000 0.818 46 L CB 1.325 43.424 42.059 0.066 0.000 1.298 46 L HN 0.536 nan 8.230 nan 0.000 0.420 47 F N 1.123 121.165 119.950 0.153 0.000 2.551 47 F HA 0.575 5.080 4.527 -0.037 0.000 0.316 47 F C -0.009 175.911 175.800 0.200 0.000 1.089 47 F CA -0.531 57.564 58.000 0.157 0.000 0.915 47 F CB 2.000 41.101 39.000 0.168 0.000 1.186 47 F HN 0.310 nan 8.300 nan 0.000 0.456 48 Q N 1.615 121.607 119.800 0.320 0.000 2.379 48 Q HA 0.566 4.885 4.340 -0.035 0.000 0.278 48 Q C -1.650 174.483 176.000 0.222 0.000 1.068 48 Q CA -0.438 55.523 55.803 0.263 0.000 0.816 48 Q CB 2.716 31.546 28.738 0.154 0.000 1.387 48 Q HN 0.742 nan 8.270 nan 0.000 0.413 49 S N 0.921 116.739 115.700 0.195 0.000 2.569 49 S HA 0.757 5.205 4.470 -0.035 0.000 0.280 49 S C -1.385 173.305 174.600 0.150 0.000 1.111 49 S CA -0.194 58.113 58.200 0.178 0.000 0.887 49 S CB 1.839 65.156 63.200 0.195 0.000 1.095 49 S HN 0.518 nan 8.310 nan 0.000 0.476 50 T N 2.579 117.211 114.554 0.129 0.000 2.792 50 T HA 0.495 4.823 4.350 -0.035 0.000 0.280 50 T C -0.818 173.905 174.700 0.039 0.000 0.990 50 T CA -0.411 61.737 62.100 0.080 0.000 0.960 50 T CB 1.421 70.312 68.868 0.040 0.000 0.939 50 T HN 0.540 nan 8.240 nan 0.000 0.439 51 V N 4.941 124.848 119.914 -0.012 0.000 2.481 51 V HA 0.628 4.726 4.120 -0.035 0.000 0.286 51 V C -1.005 175.039 176.094 -0.084 0.000 1.042 51 V CA -0.738 61.412 62.300 -0.250 0.000 0.928 51 V CB 0.820 32.387 31.823 -0.427 0.000 0.986 51 V HN 0.763 nan 8.190 nan 0.000 0.462 52 I N 7.512 127.990 120.570 -0.153 0.000 2.389 52 I HA 0.546 4.695 4.170 -0.035 0.000 0.288 52 I C -0.738 175.359 176.117 -0.033 0.000 0.999 52 I CA -0.260 61.003 61.300 -0.063 0.000 1.129 52 I CB 1.616 39.578 38.000 -0.065 0.000 1.288 52 I HN 0.481 nan 8.210 nan 0.000 0.444 53 L N 6.188 127.447 121.223 0.060 0.000 2.438 53 L HA 0.538 4.857 4.340 -0.035 0.000 0.270 53 L C -0.188 176.741 176.870 0.098 0.000 0.972 53 L CA -0.103 54.792 54.840 0.091 0.000 0.831 53 L CB 1.512 43.649 42.059 0.130 0.000 1.273 53 L HN 0.608 nan 8.230 nan 0.000 0.405 54 D N 4.055 124.500 120.400 0.075 0.000 2.701 54 D HA -0.159 4.460 4.640 -0.035 0.000 0.235 54 D C 1.200 177.514 176.300 0.025 0.000 1.155 54 D CA 2.119 56.156 54.000 0.062 0.000 0.649 54 D CB -0.873 39.983 40.800 0.093 0.000 1.050 54 D HN 1.399 nan 8.370 nan 0.000 0.425 55 G N -2.290 106.511 108.800 0.002 0.000 2.267 55 G HA2 -0.320 3.619 3.960 -0.035 0.000 0.257 55 G HA3 -0.320 3.619 3.960 -0.035 0.000 0.257 55 G C 0.448 175.302 174.900 -0.077 0.000 0.998 55 G CA 0.376 45.459 45.100 -0.030 0.000 0.620 55 G HN 0.948 nan 8.290 nan 0.000 0.529 56 V N 1.659 121.511 119.914 -0.102 0.000 2.465 56 V HA 0.550 4.649 4.120 -0.035 0.000 0.279 56 V C 0.780 176.620 176.094 -0.424 0.000 1.045 56 V CA -0.532 61.600 62.300 -0.281 0.000 0.938 56 V CB 1.397 33.023 31.823 -0.329 0.000 0.986 56 V HN 0.375 nan 8.190 nan 0.000 0.467 57 R N 3.923 124.136 120.500 -0.478 0.000 2.294 57 R HA 0.582 4.900 4.340 -0.035 0.000 0.319 57 R C -1.610 174.391 176.300 -0.498 0.000 0.984 57 R CA -0.424 55.464 56.100 -0.354 0.000 0.861 57 R CB 1.183 31.372 30.300 -0.184 0.000 1.104 57 R HN 0.653 nan 8.270 nan 0.000 0.451 58 Y N 1.102 121.363 120.300 -0.066 0.000 2.391 58 Y HA 0.317 4.844 4.550 -0.037 0.000 0.341 58 Y C -0.206 175.672 175.900 -0.036 0.000 0.965 58 Y CA -1.053 57.012 58.100 -0.059 0.000 1.067 58 Y CB 1.899 40.311 38.460 -0.080 0.000 1.199 58 Y HN 0.499 nan 8.280 nan 0.000 0.450 59 N N 0.858 119.628 118.700 0.117 0.000 2.400 59 N HA 0.410 5.129 4.740 -0.035 0.000 0.288 59 N C -0.597 174.968 175.510 0.092 0.000 1.024 59 N CA -0.687 52.415 53.050 0.086 0.000 0.894 59 N CB 1.238 39.757 38.487 0.052 0.000 1.173 59 N HN 0.651 nan 8.380 nan 0.000 0.487 60 S N 1.916 117.683 115.700 0.112 0.000 2.596 60 S HA 0.213 4.661 4.470 -0.035 0.000 0.260 60 S C 0.388 175.091 174.600 0.172 0.000 1.336 60 S CA -0.745 57.541 58.200 0.143 0.000 0.993 60 S CB 0.311 63.618 63.200 0.179 0.000 0.923 60 S HN 0.388 nan 8.310 nan 0.000 0.567 61 L N 2.202 123.571 121.223 0.245 0.000 2.492 61 L HA 0.273 4.592 4.340 -0.035 0.000 0.280 61 L C -1.556 175.393 176.870 0.132 0.000 1.240 61 L CA -1.484 53.452 54.840 0.159 0.000 0.831 61 L CB -0.072 42.050 42.059 0.105 0.000 1.100 61 L HN 0.627 nan 8.230 nan 0.000 0.505 62 P HA 0.182 nan 4.420 nan 0.000 0.281 62 P C 0.251 177.386 177.300 -0.275 0.000 1.281 62 P CA -0.054 63.013 63.100 -0.055 0.000 0.811 62 P CB 1.113 32.784 31.700 -0.048 0.000 1.154 63 G N -1.302 107.411 108.800 -0.145 0.000 2.136 63 G HA2 -0.227 3.712 3.960 -0.035 0.000 0.242 63 G HA3 -0.227 3.712 3.960 -0.035 0.000 0.242 63 G C -0.151 174.540 174.900 -0.348 0.000 0.989 63 G CA -0.417 44.566 45.100 -0.194 0.000 0.682 63 G HN 0.346 nan 8.290 nan 0.000 0.522 64 F N -0.759 119.184 119.950 -0.013 0.000 2.444 64 F HA 0.561 5.063 4.527 -0.041 0.000 0.331 64 F C 1.652 177.558 175.800 0.177 0.000 1.167 64 F CA -0.202 57.736 58.000 -0.102 0.000 1.262 64 F CB 0.449 39.433 39.000 -0.026 0.000 1.196 64 F HN -0.020 nan 8.300 nan 0.000 0.583 65 F N 0.189 120.351 119.950 0.353 0.000 2.776 65 F HA 0.136 4.645 4.527 -0.031 0.000 0.300 65 F C 0.158 176.002 175.800 0.072 0.000 1.116 65 F CA -0.471 57.694 58.000 0.275 0.000 1.375 65 F CB -0.043 39.053 39.000 0.159 0.000 1.109 65 F HN 0.493 nan 8.300 nan 0.000 0.585 66 N N -1.327 117.311 118.700 -0.102 0.000 2.823 66 N HA 0.247 4.965 4.740 -0.035 0.000 0.251 66 N C 0.281 175.289 175.510 -0.837 0.000 1.392 66 N CA -1.061 51.509 53.050 -0.799 0.000 0.864 66 N CB 0.790 39.081 38.487 -0.327 0.000 1.481 66 N HN -0.167 nan 8.380 nan 0.000 0.508 67 R N 0.618 120.564 120.500 -0.923 0.000 2.081 67 R HA 0.080 4.399 4.340 -0.035 0.000 0.235 67 R C 1.055 177.195 176.300 -0.266 0.000 1.131 67 R CA 1.268 57.124 56.100 -0.407 0.000 0.960 67 R CB -0.448 29.725 30.300 -0.212 0.000 0.856 67 R HN 0.592 nan 8.270 nan 0.000 0.436 68 K N 0.576 120.815 120.400 -0.269 0.000 2.057 68 K HA -0.028 4.271 4.320 -0.035 0.000 0.207 68 K C 2.307 178.749 176.600 -0.263 0.000 1.049 68 K CA 1.519 57.666 56.287 -0.233 0.000 0.931 68 K CB -0.310 32.084 32.500 -0.177 0.000 0.714 68 K HN 0.342 nan 8.250 nan 0.000 0.440 69 A N 1.528 124.176 122.820 -0.287 0.000 1.902 69 A HA -0.143 4.155 4.320 -0.035 0.000 0.217 69 A C 2.368 179.420 177.584 -0.887 0.000 1.181 69 A CA 1.907 53.672 52.037 -0.452 0.000 0.623 69 A CB -0.660 18.161 19.000 -0.297 0.000 0.818 69 A HN 0.351 nan 8.150 nan 0.000 0.443 70 A N -0.160 122.275 122.820 -0.641 0.000 1.877 70 A HA -0.186 4.113 4.320 -0.035 0.000 0.216 70 A C 1.931 179.361 177.584 -0.257 0.000 1.186 70 A CA 1.690 53.457 52.037 -0.450 0.000 0.620 70 A CB -0.583 18.458 19.000 0.068 0.000 0.822 70 A HN 0.635 nan 8.150 nan 0.000 0.443 71 E N -0.519 119.563 120.200 -0.195 0.000 2.077 71 E HA -0.207 4.122 4.350 -0.035 0.000 0.193 71 E C 2.306 178.844 176.600 -0.104 0.000 0.989 71 E CA 1.203 57.513 56.400 -0.149 0.000 0.800 71 E CB -0.176 29.233 29.700 -0.484 0.000 0.746 71 E HN 0.550 nan 8.360 nan 0.000 0.452 72 Q N 0.270 119.966 119.800 -0.174 0.000 2.096 72 Q HA -0.161 4.158 4.340 -0.035 0.000 0.204 72 Q C 2.341 178.310 176.000 -0.051 0.000 0.982 72 Q CA 1.261 57.051 55.803 -0.021 0.000 0.850 72 Q CB -0.447 28.296 28.738 0.009 0.000 0.901 72 Q HN 0.150 nan 8.270 nan 0.000 0.422 73 S N 0.332 115.888 115.700 -0.240 0.000 2.368 73 S HA -0.109 4.340 4.470 -0.035 0.000 0.224 73 S C 2.017 176.546 174.600 -0.118 0.000 1.029 73 S CA 1.164 59.233 58.200 -0.219 0.000 0.988 73 S CB -0.095 62.958 63.200 -0.245 0.000 0.838 73 S HN 0.414 nan 8.310 nan 0.000 0.462 74 A N 1.500 124.309 122.820 -0.019 0.000 1.883 74 A HA 0.134 4.433 4.320 -0.035 0.000 0.217 74 A C 2.498 180.083 177.584 0.003 0.000 1.186 74 A CA 2.016 54.087 52.037 0.056 0.000 0.624 74 A CB -1.472 17.632 19.000 0.173 0.000 0.822 74 A HN 0.809 nan 8.150 nan 0.000 0.444 75 A N -0.477 122.382 122.820 0.064 0.000 1.933 75 A HA -0.179 4.119 4.320 -0.035 0.000 0.218 75 A C 2.039 179.528 177.584 -0.157 0.000 1.175 75 A CA 1.818 53.876 52.037 0.034 0.000 0.628 75 A CB -0.555 18.571 19.000 0.210 0.000 0.814 75 A HN 0.701 nan 8.150 nan 0.000 0.444 76 E N -0.082 119.895 120.200 -0.370 0.000 2.058 76 E HA -0.159 4.169 4.350 -0.035 0.000 0.194 76 E C 1.885 178.235 176.600 -0.417 0.000 0.997 76 E CA 1.667 57.619 56.400 -0.746 0.000 0.801 76 E CB -0.179 28.776 29.700 -1.241 0.000 0.746 76 E HN 0.309 nan 8.360 nan 0.000 0.450 77 V N 1.423 121.164 119.914 -0.288 0.000 2.287 77 V HA -0.309 3.790 4.120 -0.035 0.000 0.248 77 V C 2.523 178.450 176.094 -0.278 0.000 1.053 77 V CA 1.916 64.103 62.300 -0.187 0.000 1.027 77 V CB -0.962 30.825 31.823 -0.059 0.000 0.646 77 V HN 0.481 nan 8.190 nan 0.000 0.447 78 A N -0.097 122.448 122.820 -0.458 0.000 1.873 78 A HA -0.222 4.077 4.320 -0.035 0.000 0.218 78 A C 2.224 179.390 177.584 -0.696 0.000 1.193 78 A CA 2.216 53.629 52.037 -1.040 0.000 0.629 78 A CB -0.682 17.738 19.000 -0.966 0.000 0.826 78 A HN 0.501 nan 8.150 nan 0.000 0.447 79 L N -1.189 119.770 121.223 -0.439 0.000 2.012 79 L HA -0.232 4.087 4.340 -0.035 0.000 0.210 79 L C 2.901 179.621 176.870 -0.250 0.000 1.073 79 L CA 1.774 56.423 54.840 -0.319 0.000 0.748 79 L CB -0.517 41.452 42.059 -0.151 0.000 0.891 79 L HN 0.356 nan 8.230 nan 0.000 0.431 80 R N -0.358 120.012 120.500 -0.217 0.000 2.091 80 R HA -0.213 4.105 4.340 -0.035 0.000 0.238 80 R C 2.284 178.509 176.300 -0.126 0.000 1.136 80 R CA 1.593 57.607 56.100 -0.144 0.000 0.959 80 R CB -0.231 29.991 30.300 -0.130 0.000 0.856 80 R HN 0.242 nan 8.270 nan 0.000 0.437 81 E N 0.979 121.088 120.200 -0.151 0.000 2.072 81 E HA -0.079 4.250 4.350 -0.035 0.000 0.190 81 E C 1.842 178.387 176.600 -0.092 0.000 0.982 81 E CA 0.901 57.261 56.400 -0.068 0.000 0.803 81 E CB -0.137 29.595 29.700 0.053 0.000 0.755 81 E HN 0.209 nan 8.360 nan 0.000 0.453 82 L N -0.109 120.985 121.223 -0.216 0.000 2.187 82 L HA -0.137 4.181 4.340 -0.035 0.000 0.213 82 L C 2.225 179.012 176.870 -0.138 0.000 1.100 82 L CA 1.119 55.815 54.840 -0.240 0.000 0.765 82 L CB -0.368 41.357 42.059 -0.556 0.000 0.904 82 L HN 0.184 nan 8.230 nan 0.000 0.437 83 A N -0.836 121.919 122.820 -0.109 0.000 2.123 83 A HA -0.007 4.292 4.320 -0.035 0.000 0.214 83 A C 1.298 178.868 177.584 -0.024 0.000 1.152 83 A CA 0.364 52.373 52.037 -0.046 0.000 0.728 83 A CB -0.081 18.896 19.000 -0.037 0.000 0.814 83 A HN 0.230 nan 8.150 nan 0.000 0.464 84 K N 0.000 120.383 120.400 -0.028 0.000 2.780 84 K HA 0.000 4.299 4.320 -0.035 0.000 0.191 84 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 84 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543