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 3lle_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFFE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.306 55.300 0.011 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 S N 0.263 115.971 115.700 0.013 0.000 2.645 1 S HA 0.350 4.804 4.470 -0.027 0.000 0.266 1 S C 0.645 175.255 174.600 0.016 0.000 1.258 1 S CA -0.021 58.187 58.200 0.013 0.000 0.990 1 S CB 1.349 64.556 63.200 0.011 0.000 0.967 1 S HN 0.704 nan 8.310 nan 0.000 0.556 2 E N 0.347 120.557 120.200 0.016 0.000 2.077 2 E HA -0.099 4.235 4.350 -0.027 0.000 0.193 2 E C 1.775 178.386 176.600 0.018 0.000 0.989 2 E CA 0.901 57.313 56.400 0.019 0.000 0.800 2 E CB -0.508 29.204 29.700 0.020 0.000 0.746 2 E HN 0.705 nan 8.360 nan 0.000 0.452 3 L N 0.935 122.166 121.223 0.012 0.000 2.012 3 L HA -0.244 4.080 4.340 -0.027 0.000 0.210 3 L C 2.177 179.060 176.870 0.022 0.000 1.073 3 L CA 1.650 56.497 54.840 0.011 0.000 0.748 3 L CB -0.170 41.892 42.059 0.005 0.000 0.891 3 L HN 0.147 nan 8.230 nan 0.000 0.431 4 E N -0.330 119.884 120.200 0.022 0.000 2.077 4 E HA -0.263 4.071 4.350 -0.027 0.000 0.193 4 E C 2.170 178.790 176.600 0.032 0.000 0.989 4 E CA 1.328 57.744 56.400 0.026 0.000 0.800 4 E CB 0.032 29.743 29.700 0.019 0.000 0.746 4 E HN 0.460 nan 8.360 nan 0.000 0.452 5 K N 0.396 120.814 120.400 0.030 0.000 2.057 5 K HA -0.118 4.186 4.320 -0.027 0.000 0.207 5 K C 2.211 178.840 176.600 0.049 0.000 1.049 5 K CA 1.076 57.385 56.287 0.035 0.000 0.931 5 K CB -0.137 32.382 32.500 0.031 0.000 0.714 5 K HN 0.056 nan 8.250 nan 0.000 0.440 6 A N 1.011 123.860 122.820 0.047 0.000 1.902 6 A HA -0.131 4.173 4.320 -0.027 0.000 0.217 6 A C 2.372 180.006 177.584 0.083 0.000 1.181 6 A CA 1.436 53.508 52.037 0.058 0.000 0.623 6 A CB -0.680 18.343 19.000 0.039 0.000 0.818 6 A HN 0.071 nan 8.150 nan 0.000 0.443 7 V N -0.344 119.617 119.914 0.079 0.000 2.295 7 V HA -0.242 3.862 4.120 -0.027 0.000 0.246 7 V C 2.595 178.766 176.094 0.128 0.000 1.049 7 V CA 2.062 64.430 62.300 0.114 0.000 1.024 7 V CB -0.782 31.095 31.823 0.090 0.000 0.648 7 V HN 0.378 nan 8.190 nan 0.000 0.447 8 V N 0.334 120.298 119.914 0.083 0.000 2.332 8 V HA -0.281 3.822 4.120 -0.027 0.000 0.248 8 V C 2.697 178.848 176.094 0.096 0.000 1.055 8 V CA 2.027 64.367 62.300 0.067 0.000 1.038 8 V CB -1.206 30.640 31.823 0.039 0.000 0.651 8 V HN 0.571 nan 8.190 nan 0.000 0.450 9 A N -0.423 122.460 122.820 0.105 0.000 1.902 9 A HA -0.208 4.096 4.320 -0.027 0.000 0.217 9 A C 2.267 179.966 177.584 0.192 0.000 1.181 9 A CA 2.136 54.249 52.037 0.126 0.000 0.623 9 A CB -0.524 18.541 19.000 0.109 0.000 0.818 9 A HN 0.521 nan 8.150 nan 0.000 0.443 10 L N -0.596 120.766 121.223 0.232 0.000 2.093 10 L HA -0.102 4.222 4.340 -0.027 0.000 0.208 10 L C 2.296 179.446 176.870 0.467 0.000 1.085 10 L CA 1.375 56.433 54.840 0.363 0.000 0.755 10 L CB -0.227 42.040 42.059 0.347 0.000 0.904 10 L HN 0.427 nan 8.230 nan 0.000 0.435 11 I N -0.073 120.697 120.570 0.334 0.000 2.252 11 I HA -0.286 3.868 4.170 -0.027 0.000 0.245 11 I C 2.186 178.483 176.117 0.300 0.000 1.102 11 I CA 1.403 62.824 61.300 0.202 0.000 1.385 11 I CB -0.469 37.496 38.000 -0.059 0.000 1.064 11 I HN 0.342 nan 8.210 nan 0.000 0.414 12 D N 0.900 121.422 120.400 0.204 0.000 2.084 12 D HA -0.143 4.480 4.640 -0.027 0.000 0.194 12 D C 2.196 178.624 176.300 0.212 0.000 0.990 12 D CA 1.386 55.483 54.000 0.163 0.000 0.826 12 D CB -0.014 40.848 40.800 0.104 0.000 0.971 12 D HN 0.084 nan 8.370 nan 0.000 0.453 13 V N 0.481 120.543 119.914 0.246 0.000 2.407 13 V HA -0.177 3.927 4.120 -0.027 0.000 0.248 13 V C 2.299 178.557 176.094 0.274 0.000 1.055 13 V CA 1.553 64.015 62.300 0.269 0.000 1.049 13 V CB -0.806 31.197 31.823 0.300 0.000 0.662 13 V HN 0.204 nan 8.190 nan 0.000 0.455 14 F N 1.227 121.221 119.950 0.073 0.000 2.091 14 F HA -0.283 4.221 4.527 -0.038 0.000 0.299 14 F C 2.341 178.073 175.800 -0.112 0.000 1.103 14 F CA 2.436 60.333 58.000 -0.172 0.000 1.228 14 F CB -0.421 38.490 39.000 -0.149 0.000 0.984 14 F HN 0.257 nan 8.300 nan 0.000 0.477 15 H N -0.589 118.519 119.070 0.063 0.000 2.462 15 H HA -0.052 4.504 4.556 -0.000 0.000 0.292 15 H C 2.137 177.373 175.328 -0.153 0.000 1.049 15 H CA 1.425 57.431 56.048 -0.071 0.000 1.334 15 H CB -0.210 29.558 29.762 0.011 0.000 1.404 15 H HN 0.424 nan 8.280 nan 0.000 0.544 16 Q N -0.795 118.993 119.800 -0.020 0.000 2.226 16 Q HA -0.172 4.152 4.340 -0.027 0.000 0.204 16 Q C 1.028 176.759 176.000 -0.449 0.000 0.975 16 Q CA 1.431 57.108 55.803 -0.210 0.000 0.866 16 Q CB 0.100 28.693 28.738 -0.242 0.000 0.915 16 Q HN 0.610 nan 8.270 nan 0.000 0.440 17 Y N -1.007 119.164 120.300 -0.214 0.000 2.396 17 Y HA -0.049 4.486 4.550 -0.026 0.000 0.292 17 Y C 2.735 178.426 175.900 -0.347 0.000 1.128 17 Y CA 0.863 58.811 58.100 -0.253 0.000 1.194 17 Y CB 0.019 38.323 38.460 -0.260 0.000 1.124 17 Y HN 0.114 nan 8.280 nan 0.000 0.543 18 S N -0.671 114.767 115.700 -0.436 0.000 2.402 18 S HA -0.071 4.383 4.470 -0.027 0.000 0.229 18 S C 2.096 176.510 174.600 -0.310 0.000 1.021 18 S CA 1.024 58.908 58.200 -0.526 0.000 0.974 18 S CB -0.917 61.694 63.200 -0.981 0.000 0.800 18 S HN 0.380 nan 8.310 nan 0.000 0.484 19 G N 0.838 109.488 108.800 -0.250 0.000 2.848 19 G HA2 0.086 4.030 3.960 -0.027 0.000 0.208 19 G HA3 0.086 4.030 3.960 -0.027 0.000 0.208 19 G C 1.483 176.302 174.900 -0.135 0.000 1.152 19 G CA -0.245 44.754 45.100 -0.168 0.000 0.789 19 G HN 0.505 nan 8.290 nan 0.000 0.531 20 R N -0.098 120.319 120.500 -0.139 0.000 2.062 20 R HA 0.138 4.462 4.340 -0.027 0.000 0.226 20 R C 0.316 176.569 176.300 -0.079 0.000 1.125 20 R CA 0.896 56.931 56.100 -0.108 0.000 0.966 20 R CB 0.114 30.353 30.300 -0.102 0.000 0.861 20 R HN 0.405 nan 8.270 nan 0.000 0.433 21 E N -1.668 118.487 120.200 -0.076 0.000 2.393 21 E HA 0.409 4.742 4.350 -0.027 0.000 0.273 21 E C -0.158 176.411 176.600 -0.052 0.000 0.918 21 E CA -0.480 55.888 56.400 -0.054 0.000 0.773 21 E CB 1.817 31.492 29.700 -0.041 0.000 1.275 21 E HN 0.156 nan 8.360 nan 0.000 0.451 22 G N 1.936 110.716 108.800 -0.034 0.000 2.652 22 G HA2 -0.346 3.598 3.960 -0.027 0.000 0.318 22 G HA3 -0.346 3.598 3.960 -0.027 0.000 0.318 22 G C -0.067 174.821 174.900 -0.020 0.000 1.295 22 G CA 0.471 45.558 45.100 -0.021 0.000 0.999 22 G HN 0.722 nan 8.290 nan 0.000 0.548 23 D N 1.300 121.697 120.400 -0.004 0.000 2.479 23 D HA 0.069 4.692 4.640 -0.027 0.000 0.257 23 D C 1.612 177.895 176.300 -0.029 0.000 1.230 23 D CA 0.069 54.081 54.000 0.020 0.000 0.912 23 D CB 0.523 41.352 40.800 0.047 0.000 1.130 23 D HN 0.313 nan 8.370 nan 0.000 0.515 24 K N 2.837 123.197 120.400 -0.066 0.000 2.504 24 K HA -0.080 4.224 4.320 -0.027 0.000 0.195 24 K C 0.894 177.259 176.600 -0.391 0.000 1.036 24 K CA 0.639 56.793 56.287 -0.220 0.000 0.984 24 K CB 0.111 32.467 32.500 -0.241 0.000 0.788 24 K HN 0.603 nan 8.250 nan 0.000 0.488 25 H N -0.105 118.987 119.070 0.037 0.000 2.594 25 H HA 0.264 4.801 4.556 -0.032 0.000 0.279 25 H C -0.186 175.244 175.328 0.171 0.000 1.042 25 H CA 0.005 56.115 56.048 0.103 0.000 1.177 25 H CB 0.911 30.764 29.762 0.152 0.000 1.524 25 H HN 0.007 nan 8.280 nan 0.000 0.537 26 K N 0.990 121.449 120.400 0.099 0.000 2.443 26 K HA 0.478 4.781 4.320 -0.027 0.000 0.251 26 K C -0.824 175.711 176.600 -0.108 0.000 0.972 26 K CA -0.804 55.545 56.287 0.104 0.000 0.833 26 K CB 2.824 35.392 32.500 0.113 0.000 1.317 26 K HN -0.096 nan 8.250 nan 0.000 0.441 27 L N 3.199 124.357 121.223 -0.110 0.000 2.257 27 L HA 0.318 4.642 4.340 -0.027 0.000 0.290 27 L C 0.305 177.134 176.870 -0.069 0.000 1.044 27 L CA -0.632 54.111 54.840 -0.160 0.000 0.810 27 L CB 0.497 42.448 42.059 -0.181 0.000 1.193 27 L HN 0.559 nan 8.230 nan 0.000 0.425 28 K N 2.574 122.936 120.400 -0.065 0.000 2.118 28 K HA 0.273 4.577 4.320 -0.027 0.000 0.240 28 K C 0.457 177.029 176.600 -0.047 0.000 1.035 28 K CA -0.722 55.540 56.287 -0.041 0.000 0.899 28 K CB 1.075 33.555 32.500 -0.032 0.000 1.085 28 K HN 0.311 nan 8.250 nan 0.000 0.498 29 K N 0.414 120.791 120.400 -0.037 0.000 2.044 29 K HA -0.204 4.099 4.320 -0.027 0.000 0.210 29 K C 2.363 178.941 176.600 -0.036 0.000 1.049 29 K CA 2.314 58.577 56.287 -0.040 0.000 0.927 29 K CB -0.350 32.132 32.500 -0.030 0.000 0.713 29 K HN 0.786 nan 8.250 nan 0.000 0.443 30 S N 1.172 116.857 115.700 -0.025 0.000 2.370 30 S HA -0.213 4.241 4.470 -0.027 0.000 0.226 30 S C 1.850 176.446 174.600 -0.007 0.000 1.033 30 S CA 1.430 59.622 58.200 -0.013 0.000 1.011 30 S CB -0.351 62.845 63.200 -0.008 0.000 0.852 30 S HN 0.335 nan 8.310 nan 0.000 0.457 31 E N 0.945 121.135 120.200 -0.016 0.000 2.107 31 E HA 0.059 4.393 4.350 -0.027 0.000 0.191 31 E C 2.140 178.708 176.600 -0.053 0.000 0.982 31 E CA 0.875 57.279 56.400 0.007 0.000 0.809 31 E CB -0.262 29.414 29.700 -0.040 0.000 0.756 31 E HN 0.428 nan 8.360 nan 0.000 0.459 32 L N 1.375 122.547 121.223 -0.086 0.000 2.056 32 L HA -0.194 4.130 4.340 -0.027 0.000 0.207 32 L C 2.474 179.283 176.870 -0.101 0.000 1.078 32 L CA 1.486 56.258 54.840 -0.113 0.000 0.749 32 L CB -0.205 41.786 42.059 -0.112 0.000 0.901 32 L HN 0.081 nan 8.230 nan 0.000 0.433 33 K N -0.295 120.065 120.400 -0.066 0.000 2.032 33 K HA -0.217 4.087 4.320 -0.027 0.000 0.209 33 K C 1.876 178.445 176.600 -0.051 0.000 1.048 33 K CA 1.558 57.820 56.287 -0.041 0.000 0.927 33 K CB 0.045 32.533 32.500 -0.020 0.000 0.712 33 K HN 0.305 nan 8.250 nan 0.000 0.441 34 E N 1.029 121.203 120.200 -0.044 0.000 2.106 34 E HA -0.193 4.141 4.350 -0.027 0.000 0.192 34 E C 2.096 178.537 176.600 -0.264 0.000 0.984 34 E CA 0.743 57.132 56.400 -0.018 0.000 0.806 34 E CB -0.307 29.483 29.700 0.150 0.000 0.750 34 E HN 0.367 nan 8.360 nan 0.000 0.458 35 L N 0.725 121.579 121.223 -0.615 0.000 2.012 35 L HA -0.179 4.145 4.340 -0.027 0.000 0.210 35 L C 2.381 179.048 176.870 -0.338 0.000 1.073 35 L CA 1.195 55.421 54.840 -1.025 0.000 0.748 35 L CB -0.194 41.396 42.059 -0.782 0.000 0.891 35 L HN 0.049 nan 8.230 nan 0.000 0.431 36 I N 0.021 120.521 120.570 -0.117 0.000 2.179 36 I HA -0.348 3.806 4.170 -0.027 0.000 0.242 36 I C 2.087 178.213 176.117 0.015 0.000 1.088 36 I CA 2.006 63.327 61.300 0.035 0.000 1.357 36 I CB -0.476 37.582 38.000 0.097 0.000 1.051 36 I HN 0.399 nan 8.210 nan 0.000 0.409 37 N N 0.406 119.097 118.700 -0.014 0.000 2.244 37 N HA -0.127 4.597 4.740 -0.027 0.000 0.183 37 N C 1.433 176.951 175.510 0.014 0.000 1.016 37 N CA 0.873 53.925 53.050 0.004 0.000 0.866 37 N CB 0.000 38.492 38.487 0.008 0.000 0.980 37 N HN 0.397 nan 8.380 nan 0.000 0.430 38 N N 0.077 118.783 118.700 0.009 0.000 2.415 38 N HA 0.006 4.730 4.740 -0.027 0.000 0.174 38 N C 0.625 176.186 175.510 0.085 0.000 1.048 38 N CA 0.735 53.824 53.050 0.065 0.000 0.895 38 N CB 0.485 39.060 38.487 0.147 0.000 1.036 38 N HN 0.249 nan 8.380 nan 0.000 0.449 39 E N -0.005 120.225 120.200 0.052 0.000 2.508 39 E HA 0.240 4.574 4.350 -0.027 0.000 0.217 39 E C 0.726 177.417 176.600 0.151 0.000 0.896 39 E CA 0.088 56.555 56.400 0.112 0.000 1.118 39 E CB 0.980 30.738 29.700 0.096 0.000 1.133 39 E HN 0.193 nan 8.360 nan 0.000 0.526 40 L N 1.916 123.218 121.223 0.131 0.000 3.218 40 L HA 0.178 4.502 4.340 -0.027 0.000 0.279 40 L C 1.488 178.464 176.870 0.177 0.000 1.287 40 L CA 0.031 54.986 54.840 0.193 0.000 1.024 40 L CB 0.353 42.503 42.059 0.151 0.000 1.409 40 L HN -0.042 nan 8.230 nan 0.000 0.580 41 S N -2.394 113.356 115.700 0.084 0.000 2.474 41 S HA -0.155 4.299 4.470 -0.027 0.000 0.235 41 S C 1.481 175.956 174.600 -0.209 0.000 0.997 41 S CA 0.856 59.009 58.200 -0.078 0.000 0.949 41 S CB -0.298 62.801 63.200 -0.168 0.000 0.766 41 S HN 0.544 nan 8.310 nan 0.000 0.517 42 H N -0.360 118.740 119.070 0.050 0.000 2.482 42 H HA 0.314 4.854 4.556 -0.028 0.000 0.286 42 H C 1.068 176.254 175.328 -0.236 0.000 1.017 42 H CA 1.298 57.278 56.048 -0.113 0.000 1.322 42 H CB -0.202 29.447 29.762 -0.188 0.000 1.426 42 H HN 0.491 nan 8.280 nan 0.000 0.546 43 F N -0.346 119.634 119.950 0.050 0.000 2.530 43 F HA 0.255 4.767 4.527 -0.026 0.000 0.292 43 F C 0.367 176.156 175.800 -0.018 0.000 1.109 43 F CA 0.328 58.326 58.000 -0.003 0.000 1.450 43 F CB 0.638 39.610 39.000 -0.046 0.000 1.114 43 F HN -0.078 nan 8.300 nan 0.000 0.560 44 L N -0.445 120.870 121.223 0.153 0.000 2.393 44 L HA 0.339 4.663 4.340 -0.027 0.000 0.260 44 L C -0.386 176.512 176.870 0.047 0.000 1.002 44 L CA -1.088 53.811 54.840 0.099 0.000 0.818 44 L CB 2.277 44.414 42.059 0.129 0.000 1.369 44 L HN -0.176 nan 8.230 nan 0.000 0.412 45 E N 1.164 121.386 120.200 0.035 0.000 2.398 45 E HA 0.038 4.372 4.350 -0.027 0.000 0.263 45 E C -0.439 176.173 176.600 0.019 0.000 1.046 45 E CA -0.237 56.172 56.400 0.014 0.000 0.908 45 E CB 0.848 30.556 29.700 0.014 0.000 0.963 45 E HN 0.414 nan 8.360 nan 0.000 0.431 46 E N 2.192 122.394 120.200 0.003 0.000 2.529 46 E HA -0.075 4.259 4.350 -0.027 0.000 0.259 46 E C -0.652 175.956 176.600 0.014 0.000 0.966 46 E CA 0.014 56.418 56.400 0.006 0.000 0.937 46 E CB 0.413 30.111 29.700 -0.003 0.000 0.923 46 E HN 0.311 nan 8.360 nan 0.000 0.468 47 I N 5.696 126.276 120.570 0.017 0.000 2.337 47 I HA 0.065 4.218 4.170 -0.027 0.000 0.291 47 I C 0.941 177.064 176.117 0.010 0.000 1.046 47 I CA 0.169 61.479 61.300 0.017 0.000 1.324 47 I CB 0.808 38.818 38.000 0.017 0.000 1.409 47 I HN 0.516 nan 8.210 nan 0.000 0.494 48 K N 5.395 125.800 120.400 0.009 0.000 2.440 48 K HA 0.169 4.473 4.320 -0.027 0.000 0.207 48 K C -0.307 176.296 176.600 0.005 0.000 1.112 48 K CA -0.042 56.248 56.287 0.006 0.000 1.036 48 K CB 0.800 33.303 32.500 0.005 0.000 0.935 48 K HN 0.576 nan 8.250 nan 0.000 0.564 49 E N 1.008 121.212 120.200 0.006 0.000 2.222 49 E HA 0.103 4.436 4.350 -0.027 0.000 0.267 49 E C 0.053 176.655 176.600 0.004 0.000 0.884 49 E CA -0.490 55.913 56.400 0.005 0.000 0.764 49 E CB 2.127 31.830 29.700 0.006 0.000 1.169 49 E HN -0.206 nan 8.360 nan 0.000 0.413 50 Q N 2.003 121.804 119.800 0.002 0.000 2.112 50 Q HA -0.253 4.071 4.340 -0.027 0.000 0.206 50 Q C 1.743 177.743 176.000 -0.000 0.000 0.987 50 Q CA 2.421 58.223 55.803 -0.001 0.000 0.858 50 Q CB -0.056 28.681 28.738 -0.001 0.000 0.905 50 Q HN 0.768 nan 8.270 nan 0.000 0.420 51 E N -1.190 119.011 120.200 0.002 0.000 2.118 51 E HA -0.181 4.153 4.350 -0.027 0.000 0.195 51 E C 1.753 178.355 176.600 0.005 0.000 0.992 51 E CA 1.487 57.889 56.400 0.003 0.000 0.804 51 E CB 0.065 29.767 29.700 0.005 0.000 0.741 51 E HN 0.314 nan 8.360 nan 0.000 0.458 52 V N 0.361 120.279 119.914 0.007 0.000 2.295 52 V HA -0.242 3.861 4.120 -0.027 0.000 0.246 52 V C 2.430 178.528 176.094 0.005 0.000 1.049 52 V CA 1.424 63.732 62.300 0.012 0.000 1.024 52 V CB -0.361 31.473 31.823 0.018 0.000 0.648 52 V HN 0.191 nan 8.190 nan 0.000 0.447 53 V N 0.400 120.312 119.914 -0.003 0.000 2.287 53 V HA -0.284 3.820 4.120 -0.027 0.000 0.248 53 V C 2.318 178.397 176.094 -0.024 0.000 1.053 53 V CA 2.309 64.599 62.300 -0.018 0.000 1.027 53 V CB -0.788 31.025 31.823 -0.017 0.000 0.646 53 V HN 0.546 nan 8.190 nan 0.000 0.447 54 D N -0.128 120.264 120.400 -0.014 0.000 2.123 54 D HA -0.187 4.437 4.640 -0.027 0.000 0.196 54 D C 2.163 178.455 176.300 -0.014 0.000 0.992 54 D CA 1.549 55.541 54.000 -0.014 0.000 0.833 54 D CB -0.241 40.555 40.800 -0.007 0.000 0.954 54 D HN 0.346 nan 8.370 nan 0.000 0.455 55 K N 0.839 121.236 120.400 -0.006 0.000 2.025 55 K HA -0.055 4.249 4.320 -0.027 0.000 0.207 55 K C 1.925 178.523 176.600 -0.004 0.000 1.049 55 K CA 0.734 57.022 56.287 0.001 0.000 0.933 55 K CB -0.492 32.015 32.500 0.012 0.000 0.714 55 K HN -0.045 nan 8.250 nan 0.000 0.438 56 V N 0.989 120.896 119.914 -0.012 0.000 2.287 56 V HA -0.262 3.842 4.120 -0.027 0.000 0.248 56 V C 2.427 178.462 176.094 -0.098 0.000 1.053 56 V CA 2.127 64.402 62.300 -0.041 0.000 1.027 56 V CB -0.546 31.238 31.823 -0.065 0.000 0.646 56 V HN 0.439 nan 8.190 nan 0.000 0.447 57 M N 0.625 120.171 119.600 -0.091 0.000 2.117 57 M HA -0.171 4.293 4.480 -0.027 0.000 0.262 57 M C 2.039 178.310 176.300 -0.049 0.000 1.065 57 M CA 2.253 57.500 55.300 -0.087 0.000 1.114 57 M CB -0.621 31.942 32.600 -0.062 0.000 1.361 57 M HN 0.417 nan 8.290 nan 0.000 0.408 58 E N -1.080 119.103 120.200 -0.029 0.000 2.077 58 E HA -0.164 4.170 4.350 -0.027 0.000 0.193 58 E C 1.602 178.198 176.600 -0.007 0.000 0.989 58 E CA 2.245 58.637 56.400 -0.013 0.000 0.800 58 E CB -0.386 29.311 29.700 -0.005 0.000 0.746 58 E HN 0.567 nan 8.360 nan 0.000 0.452 59 T N 0.755 115.306 114.554 -0.004 0.000 2.821 59 T HA -0.037 4.297 4.350 -0.027 0.000 0.267 59 T C 1.712 176.420 174.700 0.014 0.000 1.046 59 T CA 1.130 63.238 62.100 0.013 0.000 1.139 59 T CB -0.102 68.787 68.868 0.034 0.000 0.871 59 T HN 0.144 nan 8.240 nan 0.000 0.454 60 L N 0.660 121.874 121.223 -0.015 0.000 2.179 60 L HA 0.077 4.401 4.340 -0.027 0.000 0.208 60 L C 1.241 178.112 176.870 0.001 0.000 1.096 60 L CA 0.660 55.492 54.840 -0.014 0.000 0.779 60 L CB -0.344 41.650 42.059 -0.108 0.000 0.922 60 L HN 0.156 nan 8.230 nan 0.000 0.443 61 D N -0.052 120.345 120.400 -0.006 0.000 2.551 61 D HA 0.019 4.643 4.640 -0.027 0.000 0.223 61 D C 1.173 177.480 176.300 0.012 0.000 1.144 61 D CA 0.101 54.105 54.000 0.006 0.000 1.025 61 D CB 0.562 41.362 40.800 -0.000 0.000 1.085 61 D HN -0.064 nan 8.370 nan 0.000 0.506 62 S N 1.562 117.272 115.700 0.016 0.000 2.442 62 S HA -0.163 4.291 4.470 -0.027 0.000 0.236 62 S C 1.277 175.886 174.600 0.015 0.000 1.007 62 S CA 1.100 59.309 58.200 0.015 0.000 0.965 62 S CB -0.022 63.186 63.200 0.014 0.000 0.773 62 S HN 0.678 nan 8.310 nan 0.000 0.504 63 D N -0.137 120.274 120.400 0.019 0.000 2.360 63 D HA 0.213 4.837 4.640 -0.027 0.000 0.210 63 D C 1.235 177.545 176.300 0.017 0.000 1.047 63 D CA 0.720 54.731 54.000 0.019 0.000 0.854 63 D CB -0.611 40.203 40.800 0.024 0.000 0.936 63 D HN 0.331 nan 8.370 nan 0.000 0.514 64 G N 1.820 110.629 108.800 0.015 0.000 2.143 64 G HA2 -0.297 3.647 3.960 -0.027 0.000 0.248 64 G HA3 -0.297 3.647 3.960 -0.027 0.000 0.248 64 G C 0.492 175.399 174.900 0.013 0.000 0.991 64 G CA 0.515 45.622 45.100 0.012 0.000 0.689 64 G HN 0.544 nan 8.290 nan 0.000 0.522 65 D N -0.264 120.147 120.400 0.017 0.000 2.340 65 D HA 0.354 4.978 4.640 -0.027 0.000 0.220 65 D C 1.856 178.165 176.300 0.015 0.000 1.039 65 D CA 0.653 54.664 54.000 0.018 0.000 0.866 65 D CB -0.603 40.213 40.800 0.026 0.000 0.913 65 D HN 1.562 nan 8.370 nan 0.000 0.523 66 G N -0.390 108.416 108.800 0.010 0.000 2.179 66 G HA2 -0.279 3.665 3.960 -0.027 0.000 0.260 66 G HA3 -0.279 3.665 3.960 -0.027 0.000 0.260 66 G C 0.042 174.944 174.900 0.002 0.000 0.977 66 G CA 0.377 45.479 45.100 0.004 0.000 0.641 66 G HN 0.495 nan 8.290 nan 0.000 0.533 67 E N -1.286 118.922 120.200 0.014 0.000 2.392 67 E HA 0.534 4.868 4.350 -0.027 0.000 0.269 67 E C -0.734 175.891 176.600 0.042 0.000 0.924 67 E CA -0.595 55.817 56.400 0.019 0.000 0.784 67 E CB 2.280 31.997 29.700 0.029 0.000 1.292 67 E HN 0.318 nan 8.360 nan 0.000 0.447 68 C N 2.878 122.214 119.300 0.060 0.000 2.251 68 C HA 0.333 4.777 4.460 -0.027 0.000 0.323 68 C C -0.258 174.881 174.990 0.249 0.000 1.241 68 C CA -0.577 58.511 59.018 0.116 0.000 1.601 68 C CB -1.286 26.513 27.740 0.098 0.000 2.251 68 C HN 0.726 nan 8.230 nan 0.000 0.488 69 D N 3.049 123.584 120.400 0.225 0.000 2.478 69 D HA 0.113 4.737 4.640 -0.027 0.000 0.269 69 D C 0.721 177.150 176.300 0.215 0.000 1.232 69 D CA -0.822 53.353 54.000 0.292 0.000 1.059 69 D CB 0.119 41.029 40.800 0.183 0.000 1.104 69 D HN 0.395 nan 8.370 nan 0.000 0.566 70 F N -0.452 119.393 119.950 -0.176 0.000 2.186 70 F HA -0.076 4.444 4.527 -0.011 0.000 0.299 70 F C 2.461 178.169 175.800 -0.154 0.000 1.090 70 F CA 1.584 59.238 58.000 -0.576 0.000 1.307 70 F CB -0.211 38.388 39.000 -0.667 0.000 1.019 70 F HN 0.458 nan 8.300 nan 0.000 0.489 71 Q N 0.239 120.016 119.800 -0.040 0.000 2.096 71 Q HA -0.251 4.073 4.340 -0.027 0.000 0.204 71 Q C 2.036 177.981 176.000 -0.092 0.000 0.982 71 Q CA 2.221 57.974 55.803 -0.082 0.000 0.850 71 Q CB -0.193 28.549 28.738 0.008 0.000 0.901 71 Q HN 0.550 nan 8.270 nan 0.000 0.422 72 E N -0.497 119.699 120.200 -0.006 0.000 2.150 72 E HA -0.167 4.166 4.350 -0.027 0.000 0.193 72 E C 1.636 178.277 176.600 0.068 0.000 0.985 72 E CA 0.868 57.288 56.400 0.033 0.000 0.814 72 E CB -0.151 29.590 29.700 0.069 0.000 0.752 72 E HN 0.351 nan 8.360 nan 0.000 0.466 73 F N 1.221 121.109 119.950 -0.104 0.000 2.146 73 F HA -0.196 4.316 4.527 -0.025 0.000 0.298 73 F C 2.052 177.768 175.800 -0.141 0.000 1.096 73 F CA 1.200 59.178 58.000 -0.037 0.000 1.275 73 F CB 0.010 38.992 39.000 -0.030 0.000 1.008 73 F HN -0.055 nan 8.300 nan 0.000 0.480 74 M N 0.429 119.781 119.600 -0.414 0.000 2.159 74 M HA -0.149 4.315 4.480 -0.027 0.000 0.263 74 M C 2.517 178.643 176.300 -0.291 0.000 1.063 74 M CA 1.623 56.648 55.300 -0.457 0.000 1.110 74 M CB -1.990 30.343 32.600 -0.446 0.000 1.374 74 M HN 0.330 nan 8.290 nan 0.000 0.411 75 A N -0.400 122.317 122.820 -0.173 0.000 1.930 75 A HA -0.180 4.124 4.320 -0.027 0.000 0.217 75 A C 2.063 179.607 177.584 -0.066 0.000 1.175 75 A CA 1.189 53.169 52.037 -0.095 0.000 0.627 75 A CB -0.939 18.038 19.000 -0.038 0.000 0.815 75 A HN 0.431 nan 8.150 nan 0.000 0.443 76 F N 0.711 120.524 119.950 -0.228 0.000 2.113 76 F HA -0.107 4.402 4.527 -0.030 0.000 0.297 76 F C 2.199 177.819 175.800 -0.300 0.000 1.103 76 F CA 1.666 59.536 58.000 -0.216 0.000 1.248 76 F CB -0.567 38.322 39.000 -0.186 0.000 0.999 76 F HN 0.013 nan 8.300 nan 0.000 0.475 77 V N 0.775 120.319 119.914 -0.616 0.000 2.332 77 V HA -0.337 3.767 4.120 -0.027 0.000 0.248 77 V C 2.782 178.599 176.094 -0.462 0.000 1.055 77 V CA 1.922 63.806 62.300 -0.693 0.000 1.038 77 V CB -1.598 29.821 31.823 -0.673 0.000 0.651 77 V HN 0.503 nan 8.190 nan 0.000 0.450 78 A N -0.827 121.812 122.820 -0.301 0.000 1.898 78 A HA -0.260 4.043 4.320 -0.027 0.000 0.216 78 A C 2.257 179.764 177.584 -0.129 0.000 1.181 78 A CA 2.258 54.196 52.037 -0.164 0.000 0.620 78 A CB -0.501 18.436 19.000 -0.106 0.000 0.819 78 A HN 0.523 nan 8.150 nan 0.000 0.442 79 M N 0.391 119.898 119.600 -0.154 0.000 2.065 79 M HA -0.149 4.315 4.480 -0.027 0.000 0.259 79 M C 1.972 178.197 176.300 -0.125 0.000 1.069 79 M CA 2.413 57.652 55.300 -0.101 0.000 1.110 79 M CB -0.381 32.189 32.600 -0.050 0.000 1.328 79 M HN 0.600 nan 8.290 nan 0.000 0.405 80 I N -2.265 118.134 120.570 -0.285 0.000 3.291 80 I HA -0.008 4.146 4.170 -0.027 0.000 0.279 80 I C 1.172 177.253 176.117 -0.059 0.000 1.294 80 I CA 1.238 62.410 61.300 -0.213 0.000 1.428 80 I CB -0.819 36.941 38.000 -0.400 0.000 1.070 80 I HN 0.340 nan 8.210 nan 0.000 0.478 81 T N -2.621 111.873 114.554 -0.099 0.000 3.145 81 T HA 0.120 4.454 4.350 -0.027 0.000 0.255 81 T C 1.595 176.363 174.700 0.113 0.000 1.039 81 T CA 0.412 62.525 62.100 0.022 0.000 0.928 81 T CB -0.577 68.197 68.868 -0.157 0.000 1.029 81 T HN 0.508 nan 8.240 nan 0.000 0.554 82 T N 0.341 114.980 114.554 0.142 0.000 2.759 82 T HA -0.057 4.276 4.350 -0.027 0.000 0.269 82 T C 2.238 177.103 174.700 0.275 0.000 1.042 82 T CA 1.068 63.319 62.100 0.251 0.000 1.140 82 T CB -0.818 68.131 68.868 0.134 0.000 0.864 82 T HN 0.486 nan 8.240 nan 0.000 0.455 83 A N 0.165 123.102 122.820 0.195 0.000 2.178 83 A HA 0.037 4.341 4.320 -0.027 0.000 0.218 83 A C 2.583 180.328 177.584 0.267 0.000 1.157 83 A CA 1.154 53.310 52.037 0.200 0.000 0.689 83 A CB -1.353 17.740 19.000 0.154 0.000 0.787 83 A HN 0.743 nan 8.150 nan 0.000 0.465 84 C N -1.579 117.856 119.300 0.226 0.000 2.467 84 C HA 0.007 4.451 4.460 -0.027 0.000 0.279 84 C C 2.423 177.626 174.990 0.355 0.000 1.347 84 C CA 0.569 59.740 59.018 0.254 0.000 1.748 84 C CB -1.379 26.470 27.740 0.182 0.000 1.977 84 C HN 0.675 nan 8.230 nan 0.000 0.501 85 H N 1.489 120.751 119.070 0.321 0.000 2.352 85 H HA -0.151 4.389 4.556 -0.027 0.000 0.299 85 H C 2.284 177.777 175.328 0.275 0.000 1.097 85 H CA 2.026 58.255 56.048 0.301 0.000 1.311 85 H CB -0.578 29.267 29.762 0.140 0.000 1.377 85 H HN 0.729 nan 8.280 nan 0.000 0.504 86 E N 0.782 121.144 120.200 0.270 0.000 2.267 86 E HA -0.184 4.150 4.350 -0.027 0.000 0.197 86 E C 1.378 177.928 176.600 -0.085 0.000 0.998 86 E CA 1.040 57.470 56.400 0.049 0.000 0.830 86 E CB -0.510 29.143 29.700 -0.078 0.000 0.751 86 E HN 0.331 nan 8.360 nan 0.000 0.491 87 F N -0.554 119.413 119.950 0.029 0.000 2.748 87 F HA 0.112 4.623 4.527 -0.026 0.000 0.299 87 F C 0.988 176.631 175.800 -0.262 0.000 1.154 87 F CA 0.543 58.452 58.000 -0.152 0.000 1.446 87 F CB 0.133 38.960 39.000 -0.288 0.000 1.112 87 F HN 0.002 nan 8.300 nan 0.000 0.584 88 F N -0.216 119.824 119.950 0.150 0.000 2.678 88 F HA 0.149 4.660 4.527 -0.027 0.000 0.305 88 F C 1.026 176.863 175.800 0.062 0.000 1.090 88 F CA -0.501 57.558 58.000 0.098 0.000 1.272 88 F CB -0.274 38.778 39.000 0.086 0.000 1.060 88 F HN -0.065 nan 8.300 nan 0.000 0.576 89 E N 0.000 120.313 120.200 0.189 0.000 2.725 89 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 89 E CA 0.000 56.460 56.400 0.100 0.000 0.976 89 E CB 0.000 29.744 29.700 0.073 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440