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 1i5k_1_A DATA FIRST_RESID 0 DATA SEQUENCE EcMHGSGENY DGKISKTMSG LEcQAWDSQS PHAHGYIPSK FPNKNLKKNY DATA SEQUENCE cRNPDRDLRP WcFTTDPNKR WEYcDIPRc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.701 176.600 0.168 0.000 1.382 0 E CA 0.000 56.483 56.400 0.138 0.000 0.976 0 E CB 0.000 29.737 29.700 0.061 0.000 0.812 1 c N -0.857 117.856 118.600 0.189 0.000 3.321 1 c HA 0.908 5.478 4.570 -0.000 0.000 0.329 1 c C -0.400 173.797 174.090 0.178 0.000 1.394 1 c CA -1.051 55.352 56.329 0.123 0.000 1.291 1 c CB 1.213 43.772 42.510 0.081 0.000 1.606 1 c HN 0.348 nan 8.230 nan 0.000 0.463 2 M N 1.221 120.881 119.600 0.099 0.000 2.691 2 M HA 0.574 5.054 4.480 -0.000 0.000 0.293 2 M C 0.565 176.953 176.300 0.147 0.000 1.259 2 M CA -0.496 54.885 55.300 0.134 0.000 0.827 2 M CB 1.741 34.219 32.600 -0.203 0.000 1.753 2 M HN 0.988 nan 8.290 nan 0.000 0.465 3 H N 0.734 119.829 119.070 0.041 0.000 2.368 3 H HA 0.231 4.787 4.556 -0.000 0.000 0.303 3 H C 1.212 176.549 175.328 0.015 0.000 1.043 3 H CA 1.918 57.981 56.048 0.026 0.000 1.238 3 H CB -1.127 28.653 29.762 0.030 0.000 1.417 3 H HN 0.837 nan 8.280 nan 0.000 0.548 4 G N -0.880 108.057 108.800 0.228 0.000 2.449 4 G HA2 0.035 3.995 3.960 -0.000 0.000 0.192 4 G HA3 0.035 3.995 3.960 -0.000 0.000 0.192 4 G C 1.536 176.404 174.900 -0.054 0.000 1.776 4 G CA 0.385 45.529 45.100 0.073 0.000 0.699 4 G HN 0.428 nan 8.290 nan 0.000 0.745 5 S N -0.363 115.312 115.700 -0.041 0.000 2.503 5 S HA 0.352 4.822 4.470 -0.000 0.000 0.217 5 S C 1.542 176.031 174.600 -0.185 0.000 0.999 5 S CA 1.167 59.323 58.200 -0.074 0.000 0.914 5 S CB 0.239 63.453 63.200 0.023 0.000 0.782 5 S HN 1.702 nan 8.310 nan 0.000 0.520 6 G N 1.756 110.238 108.800 -0.530 0.000 2.132 6 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 6 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 6 G C 0.363 175.302 174.900 0.065 0.000 1.000 6 G CA 0.347 45.133 45.100 -0.524 0.000 0.693 6 G HN 0.553 nan 8.290 nan 0.000 0.515 7 E N -0.342 119.990 120.200 0.219 0.000 2.401 7 E HA -0.051 4.299 4.350 -0.000 0.000 0.199 7 E C 1.674 178.420 176.600 0.244 0.000 1.023 7 E CA 0.736 57.249 56.400 0.190 0.000 0.859 7 E CB -0.022 29.764 29.700 0.143 0.000 0.780 7 E HN 0.551 nan 8.360 nan 0.000 0.523 8 N N -0.141 118.866 118.700 0.512 0.000 2.171 8 N HA -0.037 4.703 4.740 -0.000 0.000 0.212 8 N C -0.274 175.387 175.510 0.252 0.000 1.184 8 N CA -0.134 53.057 53.050 0.236 0.000 0.888 8 N CB 0.414 38.875 38.487 -0.044 0.000 1.038 8 N HN 0.107 nan 8.380 nan 0.000 0.517 9 Y N 2.514 122.966 120.300 0.253 0.000 2.881 9 Y HA -0.133 4.417 4.550 -0.000 0.000 0.335 9 Y C 0.723 176.646 175.900 0.037 0.000 1.263 9 Y CA 0.814 58.988 58.100 0.123 0.000 1.572 9 Y CB 0.378 38.853 38.460 0.026 0.000 1.237 9 Y HN -0.074 nan 8.280 nan 0.000 0.568 10 D N 4.282 124.313 120.400 -0.615 0.000 2.673 10 D HA 0.184 4.824 4.640 -0.000 0.000 0.278 10 D C 0.471 176.329 176.300 -0.738 0.000 1.393 10 D CA 0.198 53.897 54.000 -0.501 0.000 0.805 10 D CB -0.141 40.515 40.800 -0.239 0.000 1.110 10 D HN 0.807 nan 8.370 nan 0.000 0.476 11 G N 0.270 108.150 108.800 -1.534 0.000 2.653 11 G HA2 0.119 4.079 3.960 -0.000 0.000 0.265 11 G HA3 0.119 4.079 3.960 -0.000 0.000 0.265 11 G C 0.723 175.235 174.900 -0.646 0.000 1.237 11 G CA -0.247 44.279 45.100 -0.956 0.000 0.946 11 G HN 0.045 nan 8.290 nan 0.000 0.522 12 K N -0.666 119.471 120.400 -0.438 0.000 2.358 12 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 12 K C 0.680 177.225 176.600 -0.091 0.000 1.025 12 K CA -0.326 55.522 56.287 -0.731 0.000 1.104 12 K CB 0.200 32.347 32.500 -0.589 0.000 0.855 12 K HN 0.267 nan 8.250 nan 0.000 0.531 13 I N 2.066 122.732 120.570 0.159 0.000 2.845 13 I HA -0.118 4.052 4.170 -0.000 0.000 0.296 13 I C 0.710 176.980 176.117 0.255 0.000 1.216 13 I CA 1.003 62.413 61.300 0.183 0.000 1.438 13 I CB 0.196 38.277 38.000 0.134 0.000 1.342 13 I HN 0.104 nan 8.210 nan 0.000 0.577 14 S N 5.340 121.164 115.700 0.207 0.000 2.665 14 S HA 0.464 4.934 4.470 -0.000 0.000 0.235 14 S C -0.217 174.443 174.600 0.101 0.000 1.084 14 S CA -0.861 57.454 58.200 0.192 0.000 1.151 14 S CB 0.355 63.689 63.200 0.223 0.000 1.151 14 S HN 0.674 nan 8.310 nan 0.000 0.461 15 K N 0.999 121.447 120.400 0.080 0.000 2.512 15 K HA 0.579 4.899 4.320 -0.000 0.000 0.263 15 K C -0.503 176.125 176.600 0.046 0.000 0.966 15 K CA -0.717 55.600 56.287 0.050 0.000 0.851 15 K CB 2.123 34.649 32.500 0.043 0.000 1.395 15 K HN 0.411 nan 8.250 nan 0.000 0.440 16 T N -2.058 112.517 114.554 0.034 0.000 2.862 16 T HA 0.218 4.568 4.350 -0.000 0.000 0.276 16 T C 1.461 176.180 174.700 0.032 0.000 0.974 16 T CA -0.810 61.314 62.100 0.040 0.000 0.966 16 T CB 0.400 69.281 68.868 0.022 0.000 1.072 16 T HN 0.727 nan 8.240 nan 0.000 0.538 17 M N 0.543 120.168 119.600 0.042 0.000 2.706 17 M HA 0.026 4.506 4.480 -0.000 0.000 0.253 17 M C 1.410 177.716 176.300 0.009 0.000 1.063 17 M CA 1.258 56.575 55.300 0.029 0.000 1.067 17 M CB -0.851 31.774 32.600 0.042 0.000 1.423 17 M HN 0.638 nan 8.290 nan 0.000 0.530 18 S N -1.247 114.454 115.700 0.002 0.000 2.701 18 S HA 0.554 5.024 4.470 -0.000 0.000 0.242 18 S C 1.218 175.817 174.600 -0.003 0.000 1.025 18 S CA 0.089 58.284 58.200 -0.007 0.000 1.016 18 S CB 0.572 63.759 63.200 -0.022 0.000 0.977 18 S HN 0.761 nan 8.310 nan 0.000 0.546 19 G N 1.163 109.966 108.800 0.005 0.000 2.176 19 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.232 19 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.232 19 G C -0.148 174.758 174.900 0.010 0.000 0.986 19 G CA -0.045 45.060 45.100 0.009 0.000 0.643 19 G HN 0.525 nan 8.290 nan 0.000 0.522 20 L N 1.338 122.565 121.223 0.007 0.000 2.360 20 L HA 0.476 4.816 4.340 -0.000 0.000 0.276 20 L C 0.910 177.790 176.870 0.016 0.000 1.121 20 L CA -0.671 54.175 54.840 0.010 0.000 0.845 20 L CB 0.945 43.007 42.059 0.005 0.000 1.143 20 L HN 0.214 nan 8.230 nan 0.000 0.452 21 E N 2.450 122.660 120.200 0.017 0.000 2.452 21 E HA 0.014 4.364 4.350 -0.000 0.000 0.261 21 E C -0.762 175.842 176.600 0.006 0.000 0.987 21 E CA -0.108 56.302 56.400 0.017 0.000 0.926 21 E CB 0.505 30.214 29.700 0.015 0.000 0.934 21 E HN 0.507 nan 8.360 nan 0.000 0.452 22 c N 3.926 122.522 118.600 -0.008 0.000 2.595 22 c HA 0.226 4.796 4.570 -0.000 0.000 0.384 22 c C 0.466 174.504 174.090 -0.087 0.000 1.289 22 c CA -0.475 55.819 56.329 -0.059 0.000 2.372 22 c CB 0.391 42.834 42.510 -0.112 0.000 2.593 22 c HN 0.753 nan 8.230 nan 0.000 0.639 23 Q N 1.190 120.915 119.800 -0.124 0.000 2.261 23 Q HA 0.512 4.852 4.340 -0.000 0.000 0.252 23 Q C -0.216 175.616 176.000 -0.280 0.000 0.915 23 Q CA -0.396 55.337 55.803 -0.116 0.000 0.915 23 Q CB 0.966 29.694 28.738 -0.018 0.000 1.204 23 Q HN 0.883 nan 8.270 nan 0.000 0.421 24 A N 3.514 126.233 122.820 -0.169 0.000 2.488 24 A HA -0.004 4.316 4.320 -0.000 0.000 0.249 24 A C -0.055 177.479 177.584 -0.083 0.000 1.083 24 A CA -0.258 51.690 52.037 -0.148 0.000 0.768 24 A CB -0.128 18.848 19.000 -0.040 0.000 1.017 24 A HN 1.084 nan 8.150 nan 0.000 0.496 25 W N 0.609 121.955 121.300 0.077 0.000 2.341 25 W HA -0.138 4.522 4.660 0.000 0.000 0.283 25 W C 1.034 177.706 176.519 0.255 0.000 1.215 25 W CA 1.132 58.582 57.345 0.175 0.000 1.211 25 W CB 0.156 29.692 29.460 0.127 0.000 1.131 25 W HN 0.648 nan 8.180 nan 0.000 0.552 26 D N -0.337 120.260 120.400 0.327 0.000 2.395 26 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 26 D C -0.076 176.317 176.300 0.154 0.000 1.146 26 D CA 0.298 54.434 54.000 0.226 0.000 0.830 26 D CB 0.185 41.075 40.800 0.150 0.000 0.958 26 D HN -0.069 nan 8.370 nan 0.000 0.501 27 S N -0.507 115.303 115.700 0.182 0.000 2.599 27 S HA 0.312 4.782 4.470 -0.000 0.000 0.294 27 S C 0.332 175.032 174.600 0.166 0.000 1.094 27 S CA -0.466 57.804 58.200 0.116 0.000 0.931 27 S CB 1.835 65.076 63.200 0.068 0.000 1.093 27 S HN -0.097 nan 8.310 nan 0.000 0.488 28 Q N 1.196 121.041 119.800 0.076 0.000 2.171 28 Q HA 0.262 4.602 4.340 -0.000 0.000 0.218 28 Q C -0.308 175.710 176.000 0.030 0.000 0.822 28 Q CA 0.014 55.852 55.803 0.059 0.000 0.987 28 Q CB 1.108 29.837 28.738 -0.016 0.000 1.144 28 Q HN 0.505 nan 8.270 nan 0.000 0.494 29 S N 1.864 117.571 115.700 0.013 0.000 2.473 29 S HA 0.395 4.865 4.470 -0.000 0.000 0.307 29 S C -1.941 172.625 174.600 -0.057 0.000 1.094 29 S CA -1.598 56.578 58.200 -0.041 0.000 1.070 29 S CB 1.393 64.572 63.200 -0.036 0.000 1.019 29 S HN -0.068 nan 8.310 nan 0.000 0.480 30 P HA 0.057 nan 4.420 nan 0.000 0.237 30 P C -0.617 176.413 177.300 -0.451 0.000 1.178 30 P CA 0.500 63.392 63.100 -0.347 0.000 0.766 30 P CB -0.109 31.277 31.700 -0.524 0.000 0.876 31 H N 0.080 119.124 119.070 -0.043 0.000 2.505 31 H HA 0.572 5.128 4.556 -0.000 0.000 0.338 31 H C 0.033 175.324 175.328 -0.061 0.000 1.057 31 H CA -0.796 55.207 56.048 -0.076 0.000 1.202 31 H CB 1.335 31.008 29.762 -0.148 0.000 1.466 31 H HN -0.003 nan 8.280 nan 0.000 0.499 32 A N 4.182 127.045 122.820 0.073 0.000 2.440 32 A HA 0.383 4.702 4.320 -0.000 0.000 0.251 32 A C -0.148 177.463 177.584 0.045 0.000 1.089 32 A CA 0.037 52.093 52.037 0.032 0.000 0.779 32 A CB -0.128 18.886 19.000 0.024 0.000 1.022 32 A HN 0.966 nan 8.150 nan 0.000 0.492 33 H N -0.804 118.220 119.070 -0.076 0.000 2.950 33 H HA 0.469 5.025 4.556 0.000 0.000 0.307 33 H C -0.204 175.203 175.328 0.131 0.000 1.403 33 H CA -0.235 55.802 56.048 -0.019 0.000 1.145 33 H CB 1.150 30.704 29.762 -0.346 0.000 1.844 33 H HN 0.714 nan 8.280 nan 0.000 0.515 34 G N 0.539 109.481 108.800 0.237 0.000 4.044 34 G HA2 0.212 4.172 3.960 -0.000 0.000 0.297 34 G HA3 0.212 4.172 3.960 -0.000 0.000 0.297 34 G C -0.961 174.101 174.900 0.270 0.000 1.101 34 G CA -0.196 44.976 45.100 0.119 0.000 0.884 34 G HN 0.413 nan 8.290 nan 0.000 0.538 35 Y N 1.678 122.386 120.300 0.679 0.000 2.933 35 Y HA 0.302 4.853 4.550 0.001 0.000 0.380 35 Y C 0.765 177.026 175.900 0.602 0.000 1.056 35 Y CA -1.147 57.365 58.100 0.687 0.000 1.704 35 Y CB 0.032 38.988 38.460 0.827 0.000 1.558 35 Y HN 0.098 nan 8.280 nan 0.000 0.501 36 I N 1.686 122.529 120.570 0.454 0.000 2.775 36 I HA -0.060 4.110 4.170 -0.000 0.000 0.290 36 I C -1.543 174.730 176.117 0.259 0.000 1.203 36 I CA -1.597 59.869 61.300 0.276 0.000 1.433 36 I CB 0.499 38.548 38.000 0.082 0.000 1.354 36 I HN 0.164 nan 8.210 nan 0.000 0.579 37 P HA -0.063 nan 4.420 nan 0.000 0.217 37 P C 1.545 178.865 177.300 0.034 0.000 1.151 37 P CA 1.150 64.328 63.100 0.129 0.000 0.828 37 P CB 0.246 32.020 31.700 0.124 0.000 0.788 38 S N -0.324 115.378 115.700 0.003 0.000 2.419 38 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 38 S C 1.805 176.319 174.600 -0.144 0.000 1.019 38 S CA 1.273 59.442 58.200 -0.052 0.000 0.982 38 S CB -0.647 62.525 63.200 -0.046 0.000 0.789 38 S HN 0.233 nan 8.310 nan 0.000 0.490 39 K N 0.142 120.395 120.400 -0.246 0.000 2.137 39 K HA 0.135 4.455 4.320 -0.000 0.000 0.202 39 K C -0.321 175.692 176.600 -0.978 0.000 1.052 39 K CA 0.740 56.646 56.287 -0.634 0.000 0.961 39 K CB 0.122 32.133 32.500 -0.815 0.000 0.741 39 K HN 0.374 nan 8.250 nan 0.000 0.452 40 F N 0.796 120.740 119.950 -0.011 0.000 2.597 40 F HA 0.243 4.770 4.527 -0.000 0.000 0.336 40 F C -1.815 173.966 175.800 -0.031 0.000 1.432 40 F CA -1.890 56.096 58.000 -0.022 0.000 1.120 40 F CB 1.266 40.252 39.000 -0.024 0.000 1.253 40 F HN -0.038 nan 8.300 nan 0.000 0.546 41 P HA -0.239 nan 4.420 nan 0.000 0.217 41 P C 0.855 178.165 177.300 0.017 0.000 1.148 41 P CA 1.632 64.736 63.100 0.007 0.000 0.828 41 P CB 0.187 31.873 31.700 -0.023 0.000 0.783 42 N N -0.517 118.203 118.700 0.033 0.000 2.449 42 N HA -0.037 4.703 4.740 -0.000 0.000 0.191 42 N C 0.980 176.500 175.510 0.016 0.000 1.161 42 N CA 0.317 53.380 53.050 0.023 0.000 0.863 42 N CB -0.220 38.284 38.487 0.028 0.000 0.980 42 N HN 0.126 nan 8.380 nan 0.000 0.458 43 K N 0.443 120.852 120.400 0.015 0.000 2.358 43 K HA 0.105 4.425 4.320 -0.000 0.000 0.200 43 K C -0.247 176.288 176.600 -0.108 0.000 1.030 43 K CA -0.315 55.949 56.287 -0.039 0.000 1.097 43 K CB -0.002 32.474 32.500 -0.039 0.000 0.862 43 K HN 0.040 nan 8.250 nan 0.000 0.534 44 N N 0.830 119.484 118.700 -0.077 0.000 2.735 44 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 44 N C -0.932 174.477 175.510 -0.168 0.000 1.083 44 N CA 0.170 53.170 53.050 -0.084 0.000 0.703 44 N CB -1.130 37.320 38.487 -0.062 0.000 1.005 44 N HN 0.015 nan 8.380 nan 0.000 0.550 45 L N -0.106 120.964 121.223 -0.254 0.000 2.544 45 L HA 0.127 4.467 4.340 -0.000 0.000 0.240 45 L C 0.622 177.419 176.870 -0.121 0.000 1.421 45 L CA 0.650 55.177 54.840 -0.522 0.000 1.206 45 L CB -0.659 41.130 42.059 -0.451 0.000 1.463 45 L HN 0.039 nan 8.230 nan 0.000 0.437 46 K N 0.922 121.316 120.400 -0.009 0.000 2.218 46 K HA 0.270 4.589 4.320 -0.000 0.000 0.276 46 K C 0.918 177.559 176.600 0.067 0.000 1.022 46 K CA -0.321 56.022 56.287 0.094 0.000 0.946 46 K CB 0.666 33.274 32.500 0.180 0.000 1.000 46 K HN 0.173 nan 8.250 nan 0.000 0.468 47 K N 0.980 121.340 120.400 -0.067 0.000 1.986 47 K HA -0.382 3.938 4.320 -0.000 0.000 0.108 47 K C 0.271 176.822 176.600 -0.083 0.000 1.060 47 K CA 2.502 58.663 56.287 -0.210 0.000 0.493 47 K CB -0.673 31.461 32.500 -0.610 0.000 0.546 47 K HN 0.992 nan 8.250 nan 0.000 0.981 48 N N -0.682 117.829 118.700 -0.315 0.000 2.497 48 N HA 0.119 4.859 4.740 -0.000 0.000 0.284 48 N C -1.043 174.469 175.510 0.002 0.000 1.459 48 N CA -0.521 52.422 53.050 -0.179 0.000 0.899 48 N CB 0.285 38.666 38.487 -0.176 0.000 1.316 48 N HN 0.148 nan 8.380 nan 0.000 0.500 49 Y N 0.887 121.346 120.300 0.267 0.000 2.411 49 Y HA 0.177 4.727 4.550 -0.000 0.000 0.333 49 Y C 1.145 177.262 175.900 0.363 0.000 1.186 49 Y CA -1.831 56.429 58.100 0.266 0.000 1.381 49 Y CB 0.405 38.992 38.460 0.211 0.000 1.273 49 Y HN 0.205 nan 8.280 nan 0.000 0.546 50 c N 5.598 124.469 118.600 0.453 0.000 2.662 50 c HA 0.435 5.005 4.570 -0.000 0.000 0.420 50 c C 0.557 174.821 174.090 0.290 0.000 1.314 50 c CA -0.529 55.974 56.329 0.290 0.000 1.963 50 c CB -0.659 41.924 42.510 0.121 0.000 2.686 50 c HN 0.626 nan 8.230 nan 0.000 0.609 51 R N 2.117 122.646 120.500 0.048 0.000 2.739 51 R HA 0.367 4.707 4.340 -0.000 0.000 0.271 51 R C -1.039 174.990 176.300 -0.452 0.000 1.010 51 R CA -0.659 55.345 56.100 -0.159 0.000 0.897 51 R CB 1.239 31.312 30.300 -0.378 0.000 1.236 51 R HN 0.663 nan 8.270 nan 0.000 0.466 52 N N 2.328 120.880 118.700 -0.246 0.000 2.844 52 N HA 0.208 4.948 4.740 -0.000 0.000 0.268 52 N C -1.916 173.547 175.510 -0.078 0.000 1.574 52 N CA -1.700 51.276 53.050 -0.123 0.000 0.838 52 N CB 0.870 39.379 38.487 0.037 0.000 1.177 52 N HN 0.228 nan 8.380 nan 0.000 0.495 53 P HA 0.076 nan 4.420 nan 0.000 0.231 53 P C -0.506 176.804 177.300 0.018 0.000 1.168 53 P CA 0.701 63.736 63.100 -0.108 0.000 0.779 53 P CB 0.335 31.894 31.700 -0.235 0.000 0.844 54 D N -0.992 119.494 120.400 0.144 0.000 2.670 54 D HA 0.131 4.771 4.640 -0.000 0.000 0.255 54 D C 0.226 176.588 176.300 0.103 0.000 1.286 54 D CA -0.735 53.346 54.000 0.135 0.000 0.830 54 D CB -0.370 40.560 40.800 0.216 0.000 1.065 54 D HN -0.118 nan 8.370 nan 0.000 0.486 55 R N -0.327 120.228 120.500 0.092 0.000 3.627 55 R HA -0.193 4.147 4.340 -0.000 0.000 0.281 55 R C -0.071 176.279 176.300 0.083 0.000 1.140 55 R CA 0.826 56.971 56.100 0.076 0.000 0.761 55 R CB -1.802 28.527 30.300 0.049 0.000 1.181 55 R HN 0.395 nan 8.270 nan 0.000 0.472 56 D N 0.097 120.576 120.400 0.132 0.000 2.414 56 D HA 0.124 4.764 4.640 -0.000 0.000 0.259 56 D C 1.498 177.880 176.300 0.136 0.000 1.269 56 D CA -0.268 53.812 54.000 0.134 0.000 1.028 56 D CB 0.559 41.465 40.800 0.178 0.000 1.093 56 D HN 0.066 nan 8.370 nan 0.000 0.545 57 L N -0.541 120.760 121.223 0.131 0.000 2.313 57 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 57 L C 0.457 177.316 176.870 -0.019 0.000 1.119 57 L CA 0.718 55.558 54.840 -0.001 0.000 0.809 57 L CB -0.186 41.785 42.059 -0.146 0.000 0.933 57 L HN 0.342 nan 8.230 nan 0.000 0.449 58 R N -3.681 116.894 120.500 0.126 0.000 2.753 58 R HA 0.367 4.707 4.340 -0.000 0.000 0.272 58 R C -3.019 173.464 176.300 0.305 0.000 1.034 58 R CA -1.721 54.439 56.100 0.099 0.000 0.869 58 R CB -0.494 29.782 30.300 -0.040 0.000 1.264 58 R HN -0.412 nan 8.270 nan 0.000 0.481 59 P HA -0.087 nan 4.420 nan 0.000 0.266 59 P C -0.783 176.729 177.300 0.355 0.000 1.180 59 P CA 0.304 63.474 63.100 0.117 0.000 0.765 59 P CB 0.316 31.941 31.700 -0.125 0.000 0.806 60 W N 1.166 122.510 121.300 0.075 0.000 3.003 60 W HA 0.637 5.297 4.660 -0.001 0.000 0.362 60 W C -1.390 175.137 176.519 0.013 0.000 1.213 60 W CA -0.829 56.522 57.345 0.010 0.000 1.157 60 W CB 0.382 29.719 29.460 -0.206 0.000 1.493 60 W HN 0.669 nan 8.180 nan 0.000 0.589 61 c N -1.319 117.472 118.600 0.319 0.000 3.253 61 c HA 0.762 5.332 4.570 -0.000 0.000 0.362 61 c C -1.434 172.550 174.090 -0.176 0.000 1.487 61 c CA -0.958 55.289 56.329 -0.136 0.000 1.179 61 c CB 1.169 43.552 42.510 -0.212 0.000 1.660 61 c HN 0.553 nan 8.230 nan 0.000 0.438 62 F N 1.428 121.169 119.950 -0.349 0.000 2.404 62 F HA 0.588 5.115 4.527 -0.000 0.000 0.339 62 F C 1.162 176.860 175.800 -0.171 0.000 1.105 62 F CA 0.088 57.952 58.000 -0.226 0.000 1.087 62 F CB 1.794 40.578 39.000 -0.361 0.000 1.143 62 F HN 0.688 nan 8.300 nan 0.000 0.491 63 T N 0.848 115.446 114.554 0.073 0.000 2.913 63 T HA 0.131 4.481 4.350 -0.000 0.000 0.297 63 T C 1.298 176.132 174.700 0.225 0.000 1.029 63 T CA -0.097 62.059 62.100 0.093 0.000 1.104 63 T CB 0.997 69.898 68.868 0.055 0.000 0.964 63 T HN 0.788 nan 8.240 nan 0.000 0.532 64 T N -0.993 113.634 114.554 0.121 0.000 3.055 64 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 64 T C 0.644 175.396 174.700 0.086 0.000 1.111 64 T CA -0.045 62.109 62.100 0.091 0.000 1.118 64 T CB -0.059 68.828 68.868 0.030 0.000 0.909 64 T HN 0.525 nan 8.240 nan 0.000 0.501 65 D N 2.716 123.187 120.400 0.118 0.000 2.343 65 D HA 0.180 4.820 4.640 -0.000 0.000 0.255 65 D C -1.760 174.634 176.300 0.157 0.000 1.187 65 D CA -2.562 51.489 54.000 0.085 0.000 0.875 65 D CB 1.716 42.550 40.800 0.057 0.000 1.136 65 D HN -0.010 nan 8.370 nan 0.000 0.469 66 P HA -0.080 nan 4.420 nan 0.000 0.216 66 P C 0.456 177.832 177.300 0.126 0.000 1.150 66 P CA 1.206 64.277 63.100 -0.047 0.000 0.837 66 P CB 0.221 31.878 31.700 -0.072 0.000 0.786 67 N N -1.469 117.289 118.700 0.096 0.000 2.494 67 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 67 N C 0.551 176.110 175.510 0.083 0.000 1.076 67 N CA 0.523 53.623 53.050 0.083 0.000 0.908 67 N CB -0.123 38.382 38.487 0.030 0.000 0.967 67 N HN -0.044 nan 8.380 nan 0.000 0.449 68 K N 0.791 121.251 120.400 0.101 0.000 2.404 68 K HA 0.253 4.573 4.320 -0.000 0.000 0.257 68 K C 0.580 177.120 176.600 -0.099 0.000 1.026 68 K CA -0.496 55.775 56.287 -0.027 0.000 0.951 68 K CB 0.654 33.117 32.500 -0.061 0.000 1.203 68 K HN -0.129 nan 8.250 nan 0.000 0.446 69 R N 3.608 124.007 120.500 -0.168 0.000 2.080 69 R HA -0.048 4.292 4.340 -0.000 0.000 0.236 69 R C -0.092 176.119 176.300 -0.148 0.000 1.137 69 R CA 1.866 57.745 56.100 -0.369 0.000 0.943 69 R CB 0.066 30.392 30.300 0.043 0.000 0.846 69 R HN 0.734 nan 8.270 nan 0.000 0.431 70 W N -1.359 119.802 121.300 -0.232 0.000 3.137 70 W HA 0.575 5.236 4.660 0.001 0.000 0.324 70 W C -1.759 174.589 176.519 -0.286 0.000 1.253 70 W CA -0.851 56.317 57.345 -0.295 0.000 1.183 70 W CB 0.823 29.957 29.460 -0.544 0.000 1.424 70 W HN -0.045 nan 8.180 nan 0.000 0.566 71 E N 0.428 120.575 120.200 -0.087 0.000 2.416 71 E HA 0.417 4.767 4.350 -0.000 0.000 0.273 71 E C -1.703 174.940 176.600 0.073 0.000 0.935 71 E CA -0.906 55.332 56.400 -0.270 0.000 0.784 71 E CB 2.826 32.434 29.700 -0.154 0.000 1.301 71 E HN 0.328 nan 8.360 nan 0.000 0.454 72 Y N 0.123 120.519 120.300 0.160 0.000 2.307 72 Y HA 0.220 4.770 4.550 -0.000 0.000 0.324 72 Y C 0.356 176.326 175.900 0.116 0.000 1.238 72 Y CA -0.326 57.913 58.100 0.232 0.000 1.280 72 Y CB 0.815 39.361 38.460 0.143 0.000 1.248 72 Y HN 0.452 nan 8.280 nan 0.000 0.508 73 c N 1.248 120.024 118.600 0.293 0.000 2.354 73 c HA 0.311 4.881 4.570 -0.000 0.000 0.381 73 c C -0.147 173.983 174.090 0.066 0.000 1.240 73 c CA -0.771 55.633 56.329 0.125 0.000 2.089 73 c CB 1.126 43.671 42.510 0.058 0.000 2.234 73 c HN 0.663 nan 8.230 nan 0.000 0.544 74 D N 1.770 122.175 120.400 0.009 0.000 2.464 74 D HA 0.400 5.040 4.640 -0.000 0.000 0.243 74 D C -0.743 175.517 176.300 -0.067 0.000 1.104 74 D CA -0.033 53.955 54.000 -0.021 0.000 0.883 74 D CB 0.341 41.136 40.800 -0.007 0.000 1.050 74 D HN 0.276 nan 8.370 nan 0.000 0.524 75 I N 3.599 124.097 120.570 -0.121 0.000 2.359 75 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 75 I C -2.007 174.048 176.117 -0.102 0.000 0.987 75 I CA -2.298 58.895 61.300 -0.178 0.000 1.225 75 I CB 1.115 38.899 38.000 -0.360 0.000 1.366 75 I HN 0.036 nan 8.210 nan 0.000 0.466 76 P HA 0.093 nan 4.420 nan 0.000 0.262 76 P C -0.121 177.171 177.300 -0.014 0.000 1.199 76 P CA -0.148 62.940 63.100 -0.020 0.000 0.763 76 P CB 0.320 32.024 31.700 0.007 0.000 0.790 77 R N 3.955 124.445 120.500 -0.017 0.000 2.491 77 R HA 0.203 4.543 4.340 -0.000 0.000 0.283 77 R C -0.352 175.959 176.300 0.020 0.000 1.072 77 R CA -0.154 55.943 56.100 -0.005 0.000 1.048 77 R CB -0.015 30.278 30.300 -0.012 0.000 0.983 77 R HN 0.451 nan 8.270 nan 0.000 0.450 78 c N 0.000 118.626 118.600 0.044 0.000 2.653 78 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 78 c CA 0.000 56.356 56.329 0.046 0.000 1.963 78 c CB 0.000 42.549 42.510 0.065 0.000 2.134 78 c HN 0.000 nan 8.230 nan 0.000 0.568