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 1ji7_1_A DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEXNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDELYEL LQHILKQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.688 174.600 0.146 0.000 0.000 15 S CA 0.000 58.268 58.200 0.113 0.000 0.000 15 S CB 0.000 63.270 63.200 0.117 0.000 0.000 16 I N 1.584 122.285 120.570 0.218 0.000 2.382 16 I HA 0.672 4.842 4.170 0.001 0.000 0.285 16 I C 0.432 176.740 176.117 0.318 0.000 1.007 16 I CA -0.651 60.840 61.300 0.317 0.000 1.142 16 I CB 1.451 39.665 38.000 0.358 0.000 1.289 16 I HN 0.898 nan 8.210 nan 0.000 0.453 17 R N 6.759 127.440 120.500 0.301 0.000 2.409 17 R HA 0.725 5.066 4.340 0.001 0.000 0.313 17 R C -1.072 175.268 176.300 0.067 0.000 0.953 17 R CA -0.572 55.629 56.100 0.169 0.000 0.849 17 R CB 0.975 31.346 30.300 0.119 0.000 1.171 17 R HN 0.614 nan 8.270 nan 0.000 0.458 18 L N 4.185 125.309 121.223 -0.165 0.000 2.452 18 L HA 0.410 4.751 4.340 0.001 0.000 0.267 18 L C -1.477 175.131 176.870 -0.436 0.000 1.188 18 L CA -1.717 52.764 54.840 -0.599 0.000 0.821 18 L CB 1.340 43.110 42.059 -0.482 0.000 1.102 18 L HN 0.561 nan 8.230 nan 0.000 0.470 19 P HA 0.019 nan 4.420 nan 0.000 0.272 19 P C 0.066 177.183 177.300 -0.306 0.000 1.230 19 P CA -0.279 62.618 63.100 -0.338 0.000 0.788 19 P CB 0.873 32.367 31.700 -0.344 0.000 0.949 20 A N 2.392 125.159 122.820 -0.088 0.000 1.927 20 A HA -0.245 4.076 4.320 0.001 0.000 0.220 20 A C 1.916 179.476 177.584 -0.039 0.000 1.185 20 A CA 1.978 53.996 52.037 -0.032 0.000 0.639 20 A CB -1.857 17.167 19.000 0.040 0.000 0.820 20 A HN 0.811 nan 8.150 nan 0.000 0.451 21 H N -1.343 117.682 119.070 -0.076 0.000 2.563 21 H HA 0.197 4.753 4.556 0.001 0.000 0.272 21 H C 1.012 176.269 175.328 -0.118 0.000 1.005 21 H CA 0.988 56.989 56.048 -0.078 0.000 1.171 21 H CB -0.401 29.317 29.762 -0.074 0.000 1.351 21 H HN 0.478 nan 8.280 nan 0.000 0.602 22 L N 0.315 121.273 121.223 -0.442 0.000 3.069 22 L HA 0.278 4.618 4.340 0.001 0.000 0.271 22 L C 1.749 178.568 176.870 -0.086 0.000 1.201 22 L CA -0.114 54.499 54.840 -0.378 0.000 1.015 22 L CB 0.379 42.064 42.059 -0.624 0.000 1.371 22 L HN 0.010 nan 8.230 nan 0.000 0.574 23 R N 0.740 121.207 120.500 -0.055 0.000 2.276 23 R HA 0.061 4.401 4.340 0.001 0.000 0.203 23 R C 0.844 177.205 176.300 0.102 0.000 1.017 23 R CA 0.271 56.380 56.100 0.015 0.000 1.010 23 R CB -0.088 30.203 30.300 -0.015 0.000 0.900 23 R HN 0.314 nan 8.270 nan 0.000 0.469 24 L N -0.061 121.266 121.223 0.173 0.000 2.467 24 L HA 0.119 4.459 4.340 0.001 0.000 0.270 24 L C -0.158 176.850 176.870 0.229 0.000 1.205 24 L CA -0.564 54.411 54.840 0.225 0.000 0.828 24 L CB 0.369 42.593 42.059 0.275 0.000 1.101 24 L HN -0.013 nan 8.230 nan 0.000 0.479 25 Q N 2.101 121.967 119.800 0.110 0.000 2.349 25 Q HA 0.040 4.380 4.340 0.001 0.000 0.287 25 Q C -1.620 174.039 176.000 -0.570 0.000 1.044 25 Q CA -1.098 54.578 55.803 -0.211 0.000 0.918 25 Q CB 0.583 29.134 28.738 -0.312 0.000 1.242 25 Q HN 0.546 nan 8.270 nan 0.000 0.405 26 P HA -0.205 nan 4.420 nan 0.000 0.217 26 P C 1.015 177.699 177.300 -1.026 0.000 1.148 26 P CA 1.181 63.136 63.100 -1.908 0.000 0.828 26 P CB 0.091 30.802 31.700 -1.648 0.000 0.783 27 I N -2.117 118.003 120.570 -0.750 0.000 2.700 27 I HA -0.230 3.941 4.170 0.001 0.000 0.261 27 I C 1.062 176.949 176.117 -0.384 0.000 1.219 27 I CA 1.380 62.344 61.300 -0.560 0.000 1.463 27 I CB -0.052 37.579 38.000 -0.615 0.000 1.092 27 I HN 0.019 nan 8.210 nan 0.000 0.452 28 Y N -1.352 118.865 120.300 -0.138 0.000 2.458 28 Y HA 0.046 4.597 4.550 0.001 0.000 0.256 28 Y C 0.405 176.400 175.900 0.159 0.000 1.159 28 Y CA -1.169 56.937 58.100 0.010 0.000 1.261 28 Y CB 0.003 38.478 38.460 0.027 0.000 1.119 28 Y HN 0.085 nan 8.280 nan 0.000 0.524 29 W N 2.649 123.978 121.300 0.048 0.000 2.210 29 W HA 0.152 4.813 4.660 0.000 0.000 0.330 29 W C 0.894 177.437 176.519 0.041 0.000 1.334 29 W CA -0.990 56.369 57.345 0.024 0.000 1.227 29 W CB 0.253 29.686 29.460 -0.045 0.000 1.178 29 W HN -0.050 nan 8.180 nan 0.000 0.560 30 S N 2.566 118.422 115.700 0.260 0.000 2.655 30 S HA 0.326 4.796 4.470 0.001 0.000 0.265 30 S C 1.327 176.025 174.600 0.163 0.000 1.240 30 S CA -0.537 57.764 58.200 0.168 0.000 0.986 30 S CB 1.255 64.522 63.200 0.112 0.000 0.985 30 S HN 0.553 nan 8.310 nan 0.000 0.562 31 R N 0.204 120.782 120.500 0.130 0.000 2.096 31 R HA -0.149 4.191 4.340 0.001 0.000 0.235 31 R C 1.659 178.030 176.300 0.117 0.000 1.127 31 R CA 2.020 58.199 56.100 0.132 0.000 0.968 31 R CB -0.737 29.627 30.300 0.108 0.000 0.861 31 R HN 0.874 nan 8.270 nan 0.000 0.440 32 D N 0.065 120.517 120.400 0.087 0.000 2.144 32 D HA -0.147 4.494 4.640 0.001 0.000 0.200 32 D C 1.184 177.509 176.300 0.042 0.000 0.978 32 D CA 1.350 55.389 54.000 0.065 0.000 0.833 32 D CB -0.026 40.802 40.800 0.046 0.000 0.961 32 D HN 0.221 nan 8.370 nan 0.000 0.470 33 D N -0.333 120.073 120.400 0.010 0.000 2.117 33 D HA -0.122 4.519 4.640 0.001 0.000 0.197 33 D C 2.270 178.453 176.300 -0.195 0.000 0.987 33 D CA 0.596 54.504 54.000 -0.154 0.000 0.829 33 D CB -0.261 40.385 40.800 -0.256 0.000 0.961 33 D HN 0.163 nan 8.370 nan 0.000 0.460 34 V N 1.577 121.518 119.914 0.045 0.000 2.332 34 V HA -0.258 3.862 4.120 0.001 0.000 0.248 34 V C 2.565 178.817 176.094 0.263 0.000 1.055 34 V CA 1.871 64.309 62.300 0.230 0.000 1.038 34 V CB -0.784 31.225 31.823 0.310 0.000 0.651 34 V HN 0.188 nan 8.190 nan 0.000 0.450 35 A N -0.939 121.989 122.820 0.180 0.000 1.933 35 A HA -0.220 4.100 4.320 0.001 0.000 0.218 35 A C 2.176 179.844 177.584 0.139 0.000 1.175 35 A CA 1.457 53.593 52.037 0.165 0.000 0.628 35 A CB -0.409 18.663 19.000 0.121 0.000 0.814 35 A HN 0.528 nan 8.150 nan 0.000 0.444 36 Q N -1.644 118.216 119.800 0.100 0.000 2.124 36 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 36 Q C 1.817 177.916 176.000 0.166 0.000 0.977 36 Q CA 1.531 57.404 55.803 0.117 0.000 0.850 36 Q CB -0.531 28.271 28.738 0.107 0.000 0.901 36 Q HN 0.937 nan 8.270 nan 0.000 0.429 37 W N 1.511 122.740 121.300 -0.119 0.000 2.358 37 W HA -0.134 4.527 4.660 0.001 0.000 0.303 37 W C 1.696 178.354 176.519 0.231 0.000 1.208 37 W CA 1.155 58.481 57.345 -0.032 0.000 1.274 37 W CB -0.473 28.827 29.460 -0.266 0.000 1.138 37 W HN 0.056 nan 8.180 nan 0.000 0.515 38 L N 0.887 122.145 121.223 0.058 0.000 2.046 38 L HA -0.230 4.111 4.340 0.001 0.000 0.208 38 L C 2.677 179.525 176.870 -0.036 0.000 1.077 38 L CA 1.987 56.757 54.840 -0.117 0.000 0.747 38 L CB -1.076 41.021 42.059 0.062 0.000 0.896 38 L HN -0.007 nan 8.230 nan 0.000 0.432 39 K N -0.198 120.240 120.400 0.065 0.000 2.026 39 K HA -0.263 4.057 4.320 0.001 0.000 0.208 39 K C 2.169 178.818 176.600 0.081 0.000 1.048 39 K CA 1.835 58.164 56.287 0.069 0.000 0.929 39 K CB -0.359 32.201 32.500 0.100 0.000 0.713 39 K HN 0.300 nan 8.250 nan 0.000 0.439 40 W N 1.273 122.548 121.300 -0.042 0.000 2.355 40 W HA -0.154 4.507 4.660 0.001 0.000 0.309 40 W C 1.932 178.403 176.519 -0.080 0.000 1.206 40 W CA 2.296 59.615 57.345 -0.044 0.000 1.284 40 W CB -0.511 28.941 29.460 -0.012 0.000 1.145 40 W HN 0.187 nan 8.180 nan 0.000 0.502 41 A N 0.284 122.965 122.820 -0.232 0.000 1.902 41 A HA -0.283 4.038 4.320 0.001 0.000 0.217 41 A C 2.013 179.452 177.584 -0.242 0.000 1.181 41 A CA 2.047 53.850 52.037 -0.389 0.000 0.623 41 A CB -1.250 17.544 19.000 -0.345 0.000 0.818 41 A HN 0.561 nan 8.150 nan 0.000 0.443 42 E N -0.131 119.965 120.200 -0.173 0.000 2.085 42 E HA -0.251 4.100 4.350 0.001 0.000 0.194 42 E C 1.648 178.153 176.600 -0.158 0.000 0.994 42 E CA 1.586 57.920 56.400 -0.111 0.000 0.801 42 E CB -0.136 29.523 29.700 -0.067 0.000 0.743 42 E HN 0.602 nan 8.360 nan 0.000 0.453 43 N N 0.418 118.984 118.700 -0.224 0.000 2.207 43 N HA -0.145 4.596 4.740 0.001 0.000 0.182 43 N C 1.738 177.018 175.510 -0.384 0.000 1.020 43 N CA 1.201 54.108 53.050 -0.238 0.000 0.858 43 N CB -0.340 38.043 38.487 -0.174 0.000 0.991 43 N HN 0.224 nan 8.380 nan 0.000 0.427 44 E N 0.209 119.992 120.200 -0.695 0.000 2.110 44 E HA -0.043 4.307 4.350 0.001 0.000 0.193 44 E C 0.605 176.586 176.600 -1.033 0.000 0.988 44 E CA 1.187 56.974 56.400 -1.021 0.000 0.804 44 E CB -0.155 28.455 29.700 -1.818 0.000 0.745 44 E HN 0.368 nan 8.360 nan 0.000 0.458 45 F N -0.292 119.450 119.950 -0.346 0.000 2.653 45 F HA 0.321 4.848 4.527 0.000 0.000 0.304 45 F C 0.452 176.158 175.800 -0.158 0.000 1.092 45 F CA 0.017 57.880 58.000 -0.228 0.000 1.279 45 F CB 0.478 39.340 39.000 -0.230 0.000 1.044 45 F HN -0.245 nan 8.300 nan 0.000 0.564 46 S N 1.510 117.165 115.700 -0.076 0.000 3.631 46 S HA -0.187 4.283 4.470 0.001 0.000 0.366 46 S C 0.160 174.744 174.600 -0.026 0.000 0.993 46 S CA 0.060 58.225 58.200 -0.057 0.000 1.167 46 S CB -2.018 61.153 63.200 -0.049 0.000 0.909 46 S HN 0.270 nan 8.310 nan 0.000 0.478 47 L N 0.536 121.748 121.223 -0.019 0.000 2.454 47 L HA 0.457 4.797 4.340 0.001 0.000 0.256 47 L C 1.422 178.268 176.870 -0.040 0.000 1.136 47 L CA -0.975 53.858 54.840 -0.012 0.000 0.804 47 L CB 0.273 42.336 42.059 0.007 0.000 1.181 47 L HN 0.170 nan 8.230 nan 0.000 0.469 48 R N 0.607 121.073 120.500 -0.057 0.000 2.738 48 R HA 0.188 4.529 4.340 0.001 0.000 0.268 48 R C -2.236 174.035 176.300 -0.048 0.000 1.062 48 R CA -1.547 54.485 56.100 -0.114 0.000 1.158 48 R CB -0.344 29.781 30.300 -0.292 0.000 1.046 48 R HN 0.281 nan 8.270 nan 0.000 0.493 49 P HA 0.028 nan 4.420 nan 0.000 0.262 49 P C -0.432 176.884 177.300 0.026 0.000 1.182 49 P CA 0.667 63.761 63.100 -0.010 0.000 0.761 49 P CB 0.260 31.953 31.700 -0.012 0.000 0.795 50 I N 2.737 123.324 120.570 0.028 0.000 2.339 50 I HA 0.185 4.355 4.170 0.001 0.000 0.290 50 I C 0.762 176.907 176.117 0.046 0.000 0.994 50 I CA -0.752 60.578 61.300 0.050 0.000 1.191 50 I CB 0.973 39.007 38.000 0.056 0.000 1.343 50 I HN 0.269 nan 8.210 nan 0.000 0.458 51 D N 4.386 124.810 120.400 0.040 0.000 2.455 51 D HA -0.046 4.594 4.640 0.001 0.000 0.241 51 D C 1.293 177.625 176.300 0.053 0.000 1.138 51 D CA 0.198 54.218 54.000 0.032 0.000 0.877 51 D CB 1.257 42.065 40.800 0.013 0.000 1.187 51 D HN 0.665 nan 8.370 nan 0.000 0.451 52 S N 3.058 118.791 115.700 0.055 0.000 2.500 52 S HA -0.124 4.346 4.470 0.001 0.000 0.239 52 S C 0.872 175.527 174.600 0.091 0.000 0.989 52 S CA 0.505 58.752 58.200 0.078 0.000 0.951 52 S CB 0.056 63.294 63.200 0.063 0.000 0.759 52 S HN 0.473 nan 8.310 nan 0.000 0.523 53 N N 0.752 119.488 118.700 0.060 0.000 2.328 53 N HA 0.200 4.941 4.740 0.001 0.000 0.247 53 N C 0.291 175.805 175.510 0.007 0.000 1.165 53 N CA 0.162 53.243 53.050 0.052 0.000 0.873 53 N CB 0.494 38.999 38.487 0.030 0.000 1.125 53 N HN 0.349 nan 8.380 nan 0.000 0.513 54 T N -0.312 114.241 114.554 -0.001 0.000 2.867 54 T HA 0.024 4.374 4.350 0.001 0.000 0.268 54 T C 0.191 174.627 174.700 -0.439 0.000 1.057 54 T CA 1.132 63.108 62.100 -0.206 0.000 1.136 54 T CB -0.051 68.705 68.868 -0.187 0.000 0.874 54 T HN 0.162 nan 8.240 nan 0.000 0.466 55 F N 1.620 121.586 119.950 0.026 0.000 2.686 55 F HA 0.405 4.932 4.527 0.000 0.000 0.365 55 F C 0.340 176.172 175.800 0.054 0.000 1.196 55 F CA -1.119 56.894 58.000 0.022 0.000 1.198 55 F CB 0.785 39.806 39.000 0.035 0.000 1.454 55 F HN -0.056 nan 8.300 nan 0.000 0.539 59 G N -0.087 108.797 108.800 0.140 0.000 2.422 59 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 59 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 59 G C 0.906 175.755 174.900 -0.086 0.000 1.146 59 G CA 0.905 46.011 45.100 0.011 0.000 0.769 59 G HN 0.592 nan 8.290 nan 0.000 0.547 60 K N 0.528 120.901 120.400 -0.044 0.000 2.063 60 K HA -0.030 4.291 4.320 0.001 0.000 0.208 60 K C 2.938 179.525 176.600 -0.021 0.000 1.048 60 K CA 1.123 57.376 56.287 -0.056 0.000 0.928 60 K CB -0.219 32.271 32.500 -0.016 0.000 0.713 60 K HN 0.286 nan 8.250 nan 0.000 0.442 61 A N 1.335 124.169 122.820 0.022 0.000 1.898 61 A HA -0.129 4.191 4.320 0.001 0.000 0.216 61 A C 2.094 179.720 177.584 0.070 0.000 1.181 61 A CA 0.946 53.014 52.037 0.052 0.000 0.620 61 A CB -0.501 18.544 19.000 0.075 0.000 0.819 61 A HN 0.220 nan 8.150 nan 0.000 0.442 62 L N -0.104 121.154 121.223 0.057 0.000 2.079 62 L HA -0.125 4.215 4.340 0.001 0.000 0.210 62 L C 2.116 179.042 176.870 0.093 0.000 1.081 62 L CA 1.644 56.524 54.840 0.068 0.000 0.752 62 L CB -0.380 41.672 42.059 -0.012 0.000 0.896 62 L HN 0.409 nan 8.230 nan 0.000 0.433 63 L N -1.352 119.862 121.223 -0.014 0.000 2.456 63 L HA -0.151 4.190 4.340 0.001 0.000 0.224 63 L C 2.052 178.943 176.870 0.034 0.000 1.148 63 L CA 0.474 55.289 54.840 -0.041 0.000 0.825 63 L CB -0.328 41.644 42.059 -0.144 0.000 0.937 63 L HN 0.321 nan 8.230 nan 0.000 0.450 64 L N -0.784 120.482 121.223 0.072 0.000 2.446 64 L HA 0.074 4.415 4.340 0.001 0.000 0.219 64 L C 0.950 177.910 176.870 0.150 0.000 1.116 64 L CA -0.093 54.798 54.840 0.086 0.000 0.844 64 L CB 0.068 42.166 42.059 0.065 0.000 0.970 64 L HN 0.159 nan 8.230 nan 0.000 0.457 65 L N 0.252 121.616 121.223 0.236 0.000 2.467 65 L HA 0.106 4.446 4.340 0.001 0.000 0.270 65 L C 0.896 177.980 176.870 0.358 0.000 1.205 65 L CA -0.098 54.937 54.840 0.325 0.000 0.828 65 L CB 0.669 43.006 42.059 0.464 0.000 1.101 65 L HN 0.178 nan 8.230 nan 0.000 0.479 66 T N -1.814 112.902 114.554 0.269 0.000 2.912 66 T HA 0.187 4.537 4.350 0.001 0.000 0.280 66 T C 0.809 175.507 174.700 -0.004 0.000 0.989 66 T CA -0.811 61.357 62.100 0.113 0.000 0.995 66 T CB 1.629 70.519 68.868 0.036 0.000 1.077 66 T HN 0.631 nan 8.240 nan 0.000 0.531 67 K N 0.056 120.135 120.400 -0.535 0.000 2.097 67 K HA -0.152 4.168 4.320 0.001 0.000 0.206 67 K C 2.199 178.660 176.600 -0.231 0.000 1.049 67 K CA 1.539 57.328 56.287 -0.830 0.000 0.933 67 K CB -0.172 31.634 32.500 -1.156 0.000 0.717 67 K HN 0.835 nan 8.250 nan 0.000 0.442 68 E N 0.522 120.615 120.200 -0.179 0.000 2.085 68 E HA -0.239 4.111 4.350 0.001 0.000 0.194 68 E C 1.165 177.723 176.600 -0.070 0.000 0.994 68 E CA 1.728 58.016 56.400 -0.186 0.000 0.801 68 E CB 0.023 29.629 29.700 -0.157 0.000 0.743 68 E HN 0.331 nan 8.360 nan 0.000 0.453 69 D N -0.159 120.327 120.400 0.143 0.000 2.117 69 D HA -0.159 4.481 4.640 0.001 0.000 0.197 69 D C 1.728 178.216 176.300 0.313 0.000 0.987 69 D CA 0.887 55.053 54.000 0.277 0.000 0.829 69 D CB -0.438 40.537 40.800 0.292 0.000 0.961 69 D HN 0.231 nan 8.370 nan 0.000 0.460 70 F N 1.399 121.464 119.950 0.191 0.000 2.134 70 F HA -0.081 4.446 4.527 0.000 0.000 0.299 70 F C 2.529 178.423 175.800 0.157 0.000 1.097 70 F CA 1.068 59.257 58.000 0.316 0.000 1.264 70 F CB -0.190 39.023 39.000 0.354 0.000 1.001 70 F HN -0.142 nan 8.300 nan 0.000 0.479 71 R N -1.161 119.462 120.500 0.205 0.000 2.081 71 R HA -0.192 4.149 4.340 0.001 0.000 0.235 71 R C 2.209 178.529 176.300 0.034 0.000 1.131 71 R CA 1.770 57.894 56.100 0.039 0.000 0.960 71 R CB -0.873 29.348 30.300 -0.132 0.000 0.856 71 R HN 0.361 nan 8.270 nan 0.000 0.436 72 Y N 0.334 120.653 120.300 0.032 0.000 2.200 72 Y HA -0.171 4.379 4.550 0.001 0.000 0.290 72 Y C 2.611 178.470 175.900 -0.068 0.000 1.137 72 Y CA 0.891 58.978 58.100 -0.020 0.000 1.163 72 Y CB 0.040 38.491 38.460 -0.016 0.000 0.988 72 Y HN -0.000 nan 8.280 nan 0.000 0.518 73 R N -0.647 119.892 120.500 0.066 0.000 2.115 73 R HA -0.053 4.287 4.340 0.001 0.000 0.226 73 R C 0.705 176.919 176.300 -0.145 0.000 1.100 73 R CA 1.086 57.091 56.100 -0.158 0.000 0.980 73 R CB 0.008 30.013 30.300 -0.491 0.000 0.875 73 R HN -0.082 nan 8.270 nan 0.000 0.445 74 S N -0.037 115.646 115.700 -0.027 0.000 2.395 74 S HA 0.299 4.769 4.470 0.001 0.000 0.207 74 S C -2.278 172.330 174.600 0.013 0.000 1.454 74 S CA -1.702 56.507 58.200 0.016 0.000 1.211 74 S CB 1.186 64.457 63.200 0.119 0.000 1.093 74 S HN -0.155 nan 8.310 nan 0.000 0.472 75 P HA -0.114 nan 4.420 nan 0.000 0.218 75 P C 0.993 178.197 177.300 -0.161 0.000 1.148 75 P CA 1.160 64.165 63.100 -0.159 0.000 0.822 75 P CB 0.060 31.591 31.700 -0.283 0.000 0.784 76 H N -2.192 116.899 119.070 0.036 0.000 2.482 76 H HA 0.256 4.812 4.556 -0.000 0.000 0.286 76 H C 1.006 176.356 175.328 0.036 0.000 1.017 76 H CA 1.164 57.229 56.048 0.029 0.000 1.322 76 H CB 0.133 29.907 29.762 0.020 0.000 1.426 76 H HN 0.105 nan 8.280 nan 0.000 0.546 77 S N -0.922 114.879 115.700 0.168 0.000 2.820 77 S HA 0.148 4.619 4.470 0.001 0.000 0.265 77 S C 1.999 176.704 174.600 0.175 0.000 1.043 77 S CA 0.211 58.492 58.200 0.134 0.000 1.245 77 S CB 0.966 64.234 63.200 0.113 0.000 1.187 77 S HN 0.472 nan 8.310 nan 0.000 0.673 78 G N 3.462 112.391 108.800 0.215 0.000 2.440 78 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 78 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 78 G C 1.178 176.286 174.900 0.346 0.000 1.154 78 G CA 1.636 46.959 45.100 0.372 0.000 0.767 78 G HN 0.633 nan 8.290 nan 0.000 0.552 79 D N 0.592 121.093 120.400 0.169 0.000 2.117 79 D HA -0.131 4.510 4.640 0.001 0.000 0.197 79 D C 1.995 178.354 176.300 0.097 0.000 0.987 79 D CA 1.257 55.316 54.000 0.098 0.000 0.829 79 D CB -0.683 40.134 40.800 0.028 0.000 0.961 79 D HN 0.346 nan 8.370 nan 0.000 0.460 80 E N 0.666 120.903 120.200 0.061 0.000 2.077 80 E HA -0.114 4.237 4.350 0.001 0.000 0.193 80 E C 2.361 178.954 176.600 -0.012 0.000 0.989 80 E CA 0.505 56.887 56.400 -0.029 0.000 0.800 80 E CB -0.187 29.458 29.700 -0.090 0.000 0.746 80 E HN 0.380 nan 8.360 nan 0.000 0.452 81 L N -0.161 121.137 121.223 0.125 0.000 2.083 81 L HA -0.190 4.150 4.340 0.001 0.000 0.209 81 L C 2.641 179.699 176.870 0.313 0.000 1.083 81 L CA 1.364 56.355 54.840 0.251 0.000 0.752 81 L CB -0.616 41.690 42.059 0.411 0.000 0.899 81 L HN 0.195 nan 8.230 nan 0.000 0.433 82 Y N 0.983 121.229 120.300 -0.091 0.000 2.145 82 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 82 Y C 2.626 178.377 175.900 -0.249 0.000 1.145 82 Y CA 1.559 59.284 58.100 -0.626 0.000 1.148 82 Y CB 0.082 38.089 38.460 -0.755 0.000 0.981 82 Y HN 0.105 nan 8.280 nan 0.000 0.507 83 E N 0.102 120.289 120.200 -0.022 0.000 2.150 83 E HA -0.171 4.179 4.350 0.001 0.000 0.193 83 E C 2.165 178.736 176.600 -0.049 0.000 0.985 83 E CA 1.009 57.379 56.400 -0.050 0.000 0.814 83 E CB -0.613 29.092 29.700 0.008 0.000 0.752 83 E HN 0.500 nan 8.360 nan 0.000 0.466 84 L N 0.909 122.131 121.223 -0.003 0.000 2.046 84 L HA -0.139 4.202 4.340 0.001 0.000 0.208 84 L C 2.241 179.250 176.870 0.232 0.000 1.077 84 L CA 1.307 56.216 54.840 0.115 0.000 0.747 84 L CB -0.694 41.452 42.059 0.145 0.000 0.896 84 L HN 0.113 nan 8.230 nan 0.000 0.432 85 L N -0.465 120.851 121.223 0.155 0.000 2.046 85 L HA -0.197 4.144 4.340 0.001 0.000 0.208 85 L C 2.462 179.198 176.870 -0.223 0.000 1.077 85 L CA 1.710 56.494 54.840 -0.094 0.000 0.747 85 L CB -0.919 40.962 42.059 -0.296 0.000 0.896 85 L HN 0.374 nan 8.230 nan 0.000 0.432 86 Q N -1.003 118.611 119.800 -0.310 0.000 2.124 86 Q HA -0.273 4.067 4.340 0.001 0.000 0.202 86 Q C 2.259 178.195 176.000 -0.107 0.000 0.977 86 Q CA 2.066 57.708 55.803 -0.268 0.000 0.850 86 Q CB -0.835 27.735 28.738 -0.280 0.000 0.901 86 Q HN 0.750 nan 8.270 nan 0.000 0.429 87 H N 0.447 119.460 119.070 -0.095 0.000 2.321 87 H HA -0.028 4.529 4.556 0.001 0.000 0.300 87 H C 1.981 177.299 175.328 -0.018 0.000 1.087 87 H CA 1.651 57.684 56.048 -0.025 0.000 1.319 87 H CB -0.127 29.656 29.762 0.035 0.000 1.379 87 H HN 0.149 nan 8.280 nan 0.000 0.501 88 I N -0.019 120.607 120.570 0.092 0.000 2.226 88 I HA -0.268 3.903 4.170 0.001 0.000 0.245 88 I C 2.114 178.150 176.117 -0.134 0.000 1.100 88 I CA 1.046 62.354 61.300 0.012 0.000 1.374 88 I CB -0.190 37.835 38.000 0.041 0.000 1.057 88 I HN 0.299 nan 8.210 nan 0.000 0.413 89 L N 0.841 121.949 121.223 -0.191 0.000 2.141 89 L HA -0.206 4.134 4.340 0.001 0.000 0.209 89 L C 3.055 179.816 176.870 -0.182 0.000 1.094 89 L CA 1.526 56.233 54.840 -0.222 0.000 0.763 89 L CB -0.844 41.063 42.059 -0.252 0.000 0.908 89 L HN 0.227 nan 8.230 nan 0.000 0.437 90 K N 0.048 120.339 120.400 -0.182 0.000 2.155 90 K HA -0.047 4.273 4.320 0.001 0.000 0.203 90 K C 1.256 177.750 176.600 -0.176 0.000 1.052 90 K CA 0.639 56.823 56.287 -0.172 0.000 0.948 90 K CB -0.599 31.793 32.500 -0.180 0.000 0.728 90 K HN 0.400 nan 8.250 nan 0.000 0.448 91 Q N 0.000 119.675 119.800 -0.209 0.000 0.000 91 Q HA 0.000 4.340 4.340 0.001 0.000 0.000 91 Q CA 0.000 55.706 55.803 -0.162 0.000 0.000 91 Q CB 0.000 28.657 28.738 -0.136 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000