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 3czz_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI AAVDGSLKWQ DATA SEQUENCE GSNFIEAcRN TQLAGSSELA AEcKTAAGQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.769 176.870 -0.168 0.000 1.165 1 L CA 0.000 54.749 54.840 -0.151 0.000 0.813 1 L CB 0.000 41.934 42.059 -0.208 0.000 0.961 2 G N 0.898 109.617 108.800 -0.135 0.000 2.531 2 G HA2 -0.247 3.706 3.960 -0.013 0.000 0.274 2 G HA3 -0.247 3.706 3.960 -0.013 0.000 0.274 2 G C 0.003 174.907 174.900 0.007 0.000 1.159 2 G CA 0.271 45.327 45.100 -0.072 0.000 0.969 2 G HN 0.837 nan 8.290 nan 0.000 0.554 3 K N -1.232 119.180 120.400 0.020 0.000 3.160 3 K HA -0.253 4.059 4.320 -0.013 0.000 0.280 3 K C 1.169 177.752 176.600 -0.028 0.000 1.154 3 K CA 2.008 58.280 56.287 -0.025 0.000 0.822 3 K CB -2.364 30.108 32.500 -0.047 0.000 1.239 3 K HN 1.467 nan 8.250 nan 0.000 0.489 4 F N 0.903 120.858 119.950 0.009 0.000 2.192 4 F HA -0.224 4.294 4.527 -0.016 0.000 0.301 4 F C 2.138 177.965 175.800 0.045 0.000 1.079 4 F CA 1.622 59.639 58.000 0.028 0.000 1.303 4 F CB -0.977 38.048 39.000 0.043 0.000 1.024 4 F HN 0.130 nan 8.300 nan 0.000 0.494 5 S N -0.025 114.920 115.700 -1.258 0.000 2.442 5 S HA -0.236 4.227 4.470 -0.013 0.000 0.236 5 S C 1.711 176.124 174.600 -0.312 0.000 1.007 5 S CA 1.168 58.826 58.200 -0.905 0.000 0.965 5 S CB -0.913 61.821 63.200 -0.775 0.000 0.773 5 S HN 0.749 nan 8.310 nan 0.000 0.504 6 Q N 0.932 120.609 119.800 -0.204 0.000 2.297 6 Q HA -0.016 4.316 4.340 -0.013 0.000 0.204 6 Q C 1.356 177.347 176.000 -0.016 0.000 0.962 6 Q CA 1.486 57.238 55.803 -0.084 0.000 0.879 6 Q CB -0.172 28.528 28.738 -0.063 0.000 0.947 6 Q HN 0.922 nan 8.270 nan 0.000 0.462 7 T N -4.073 110.490 114.554 0.014 0.000 3.231 7 T HA 0.363 4.705 4.350 -0.013 0.000 0.292 7 T C 0.002 174.806 174.700 0.173 0.000 1.001 7 T CA -0.582 61.567 62.100 0.082 0.000 0.920 7 T CB -0.182 68.716 68.868 0.049 0.000 1.140 7 T HN 0.018 nan 8.240 nan 0.000 0.525 8 c N 1.602 120.312 118.600 0.183 0.000 2.971 8 c HA 0.962 5.524 4.570 -0.013 0.000 0.310 8 c C -1.153 173.117 174.090 0.299 0.000 1.285 8 c CA -1.202 55.286 56.329 0.266 0.000 1.593 8 c CB 1.279 43.974 42.510 0.309 0.000 2.076 8 c HN 0.713 nan 8.230 nan 0.000 0.472 9 Y N -1.099 119.282 120.300 0.136 0.000 2.744 9 Y HA 0.602 5.145 4.550 -0.013 0.000 0.330 9 Y C -0.180 175.775 175.900 0.092 0.000 1.263 9 Y CA -1.203 56.949 58.100 0.086 0.000 1.065 9 Y CB 0.108 38.597 38.460 0.048 0.000 1.306 9 Y HN 0.612 nan 8.280 nan 0.000 0.459 10 N N -0.138 118.620 118.700 0.097 0.000 2.727 10 N HA -0.173 4.560 4.740 -0.013 0.000 0.249 10 N C -1.051 174.455 175.510 -0.006 0.000 1.048 10 N CA 0.934 53.987 53.050 0.005 0.000 0.714 10 N CB -1.271 37.140 38.487 -0.125 0.000 0.959 10 N HN 0.678 nan 8.380 nan 0.000 0.544 11 S N -0.226 115.520 115.700 0.076 0.000 2.592 11 S HA 0.756 5.218 4.470 -0.013 0.000 0.271 11 S C 0.628 175.278 174.600 0.084 0.000 1.326 11 S CA 0.046 58.314 58.200 0.113 0.000 1.024 11 S CB 1.823 65.172 63.200 0.248 0.000 0.921 11 S HN 0.560 nan 8.310 nan 0.000 0.527 12 A N 1.938 124.797 122.820 0.066 0.000 2.594 12 A HA 0.747 5.060 4.320 -0.013 0.000 0.295 12 A C -1.307 176.304 177.584 0.046 0.000 1.071 12 A CA -0.656 51.412 52.037 0.052 0.000 0.685 12 A CB 0.977 19.996 19.000 0.032 0.000 1.285 12 A HN 0.716 nan 8.150 nan 0.000 0.405 13 I N 1.109 121.708 120.570 0.048 0.000 2.436 13 I HA 0.482 4.644 4.170 -0.013 0.000 0.289 13 I C -0.611 175.531 176.117 0.042 0.000 1.010 13 I CA -0.589 60.740 61.300 0.049 0.000 1.098 13 I CB 2.152 40.190 38.000 0.063 0.000 1.266 13 I HN 0.687 nan 8.210 nan 0.000 0.434 14 Q N 5.028 124.849 119.800 0.036 0.000 2.320 14 Q HA 0.595 4.928 4.340 -0.013 0.000 0.268 14 Q C 0.088 176.103 176.000 0.025 0.000 1.023 14 Q CA 0.306 56.124 55.803 0.025 0.000 0.744 14 Q CB 1.666 30.412 28.738 0.014 0.000 1.246 14 Q HN 0.873 nan 8.270 nan 0.000 0.462 15 G N 2.747 111.563 108.800 0.026 0.000 2.565 15 G HA2 -0.366 3.587 3.960 -0.013 0.000 0.295 15 G HA3 -0.366 3.587 3.960 -0.013 0.000 0.295 15 G C 0.554 175.483 174.900 0.047 0.000 1.165 15 G CA 0.710 45.816 45.100 0.011 0.000 0.977 15 G HN 1.364 nan 8.290 nan 0.000 0.546 16 S N -0.561 115.146 115.700 0.011 0.000 2.554 16 S HA 0.563 5.026 4.470 -0.013 0.000 0.226 16 S C 0.390 175.052 174.600 0.103 0.000 0.980 16 S CA 0.717 58.975 58.200 0.097 0.000 0.939 16 S CB 0.733 63.874 63.200 -0.098 0.000 0.832 16 S HN 1.158 nan 8.310 nan 0.000 0.486 17 V N 2.917 122.862 119.914 0.052 0.000 2.383 17 V HA 0.496 4.608 4.120 -0.013 0.000 0.275 17 V C -0.310 175.799 176.094 0.025 0.000 1.036 17 V CA -0.802 61.516 62.300 0.031 0.000 0.889 17 V CB 1.136 32.965 31.823 0.010 0.000 0.985 17 V HN 0.527 nan 8.190 nan 0.000 0.459 18 L N 5.623 126.849 121.223 0.005 0.000 2.275 18 L HA 0.698 5.031 4.340 -0.013 0.000 0.288 18 L C 0.124 176.970 176.870 -0.039 0.000 1.046 18 L CA 0.832 55.657 54.840 -0.024 0.000 0.805 18 L CB 1.659 43.665 42.059 -0.089 0.000 1.193 18 L HN 0.703 nan 8.230 nan 0.000 0.426 19 T N 3.547 118.090 114.554 -0.020 0.000 2.863 19 T HA 0.708 5.050 4.350 -0.013 0.000 0.285 19 T C -0.912 173.783 174.700 -0.008 0.000 1.009 19 T CA -0.548 61.541 62.100 -0.019 0.000 0.989 19 T CB 1.512 70.374 68.868 -0.009 0.000 1.004 19 T HN 0.675 nan 8.240 nan 0.000 0.455 20 S N 0.829 116.522 115.700 -0.013 0.000 2.565 20 S HA 0.627 5.089 4.470 -0.013 0.000 0.269 20 S C -1.282 173.292 174.600 -0.043 0.000 1.153 20 S CA -0.629 57.574 58.200 0.005 0.000 0.835 20 S CB 1.690 64.970 63.200 0.133 0.000 1.122 20 S HN 0.610 nan 8.310 nan 0.000 0.462 21 T N 2.486 116.945 114.554 -0.159 0.000 2.756 21 T HA 0.567 4.909 4.350 -0.013 0.000 0.290 21 T C -0.774 173.920 174.700 -0.009 0.000 0.985 21 T CA -0.239 61.745 62.100 -0.195 0.000 0.955 21 T CB -0.147 68.389 68.868 -0.553 0.000 0.930 21 T HN 0.634 nan 8.240 nan 0.000 0.451 22 c N 2.821 121.508 118.600 0.144 0.000 2.561 22 c HA 0.518 5.080 4.570 -0.013 0.000 0.319 22 c C 0.552 174.701 174.090 0.098 0.000 1.198 22 c CA -1.126 55.315 56.329 0.186 0.000 1.665 22 c CB 1.230 43.814 42.510 0.123 0.000 2.258 22 c HN 0.897 nan 8.230 nan 0.000 0.493 23 E N 1.797 121.958 120.200 -0.066 0.000 2.338 23 E HA 0.237 4.579 4.350 -0.013 0.000 0.272 23 E C -0.001 176.447 176.600 -0.254 0.000 1.029 23 E CA -0.209 55.871 56.400 -0.534 0.000 0.872 23 E CB 0.628 29.989 29.700 -0.565 0.000 1.015 23 E HN 0.519 nan 8.360 nan 0.000 0.417 24 R N 1.927 122.269 120.500 -0.263 0.000 2.637 24 R HA 0.091 4.423 4.340 -0.013 0.000 0.269 24 R C 1.323 177.556 176.300 -0.111 0.000 1.089 24 R CA -0.101 55.923 56.100 -0.127 0.000 1.177 24 R CB 0.463 30.709 30.300 -0.090 0.000 1.091 24 R HN 0.627 nan 8.270 nan 0.000 0.540 25 T N 0.978 115.494 114.554 -0.064 0.000 2.665 25 T HA -0.141 4.202 4.350 -0.013 0.000 0.268 25 T C 1.066 175.736 174.700 -0.050 0.000 1.035 25 T CA 1.432 63.503 62.100 -0.049 0.000 1.151 25 T CB -0.118 68.732 68.868 -0.030 0.000 0.862 25 T HN 0.513 nan 8.240 nan 0.000 0.438 26 N N 1.004 119.676 118.700 -0.046 0.000 2.268 26 N HA 0.340 5.072 4.740 -0.013 0.000 0.204 26 N C 0.672 176.156 175.510 -0.044 0.000 1.124 26 N CA 0.390 53.418 53.050 -0.036 0.000 0.838 26 N CB 0.982 39.456 38.487 -0.022 0.000 0.994 26 N HN 0.557 nan 8.380 nan 0.000 0.489 27 G N -0.744 108.008 108.800 -0.080 0.000 2.459 27 G HA2 0.377 4.329 3.960 -0.013 0.000 0.685 27 G HA3 0.377 4.329 3.960 -0.013 0.000 0.685 27 G C -0.227 174.610 174.900 -0.105 0.000 1.303 27 G CA -0.269 44.776 45.100 -0.091 0.000 0.907 27 G HN 0.526 nan 8.290 nan 0.000 0.632 28 G N -1.252 107.494 108.800 -0.089 0.000 2.730 28 G HA2 0.401 4.353 3.960 -0.013 0.000 0.686 28 G HA3 0.401 4.353 3.960 -0.013 0.000 0.686 28 G C -0.804 173.990 174.900 -0.176 0.000 1.343 28 G CA 0.196 45.301 45.100 0.009 0.000 0.826 28 G HN 1.862 nan 8.290 nan 0.000 0.582 29 Y N 0.113 120.449 120.300 0.060 0.000 2.576 29 Y HA 0.740 5.282 4.550 -0.013 0.000 0.346 29 Y C 0.418 176.344 175.900 0.044 0.000 1.018 29 Y CA -0.813 57.330 58.100 0.071 0.000 1.050 29 Y CB 2.800 41.330 38.460 0.117 0.000 1.280 29 Y HN 0.939 nan 8.280 nan 0.000 0.474 30 N N -0.640 118.167 118.700 0.178 0.000 2.324 30 N HA 0.414 5.146 4.740 -0.013 0.000 0.285 30 N C -1.881 173.671 175.510 0.070 0.000 1.076 30 N CA -0.427 52.680 53.050 0.096 0.000 0.864 30 N CB 1.763 40.282 38.487 0.052 0.000 1.632 30 N HN 0.509 nan 8.380 nan 0.000 0.478 31 T N 1.632 116.209 114.554 0.038 0.000 2.744 31 T HA 0.596 4.938 4.350 -0.013 0.000 0.291 31 T C -0.311 174.392 174.700 0.006 0.000 0.957 31 T CA -0.359 61.744 62.100 0.004 0.000 1.002 31 T CB 0.396 69.256 68.868 -0.013 0.000 0.919 31 T HN 0.604 nan 8.240 nan 0.000 0.468 32 S N 2.468 118.169 115.700 0.001 0.000 2.732 32 S HA 0.876 5.338 4.470 -0.013 0.000 0.293 32 S C -0.839 173.753 174.600 -0.013 0.000 1.159 32 S CA -0.798 57.401 58.200 -0.001 0.000 0.847 32 S CB 1.967 65.170 63.200 0.005 0.000 1.169 32 S HN 0.479 nan 8.310 nan 0.000 0.501 33 S N 0.075 115.767 115.700 -0.013 0.000 2.595 33 S HA 0.766 5.228 4.470 -0.013 0.000 0.281 33 S C -1.333 173.256 174.600 -0.019 0.000 1.117 33 S CA -0.716 57.472 58.200 -0.021 0.000 0.873 33 S CB 1.391 64.584 63.200 -0.011 0.000 1.108 33 S HN 0.871 nan 8.310 nan 0.000 0.477 34 I N 1.390 121.944 120.570 -0.026 0.000 2.656 34 I HA 0.373 4.535 4.170 -0.013 0.000 0.292 34 I C -1.786 174.334 176.117 0.004 0.000 1.144 34 I CA -0.524 60.770 61.300 -0.010 0.000 1.038 34 I CB 1.816 39.807 38.000 -0.015 0.000 1.244 34 I HN 0.510 nan 8.210 nan 0.000 0.420 35 D N 7.312 127.720 120.400 0.014 0.000 2.365 35 D HA 0.235 4.867 4.640 -0.013 0.000 0.237 35 D C 1.012 177.345 176.300 0.055 0.000 1.190 35 D CA -0.045 53.969 54.000 0.025 0.000 0.867 35 D CB 1.061 41.864 40.800 0.005 0.000 1.050 35 D HN 0.559 nan 8.370 nan 0.000 0.491 36 L N 3.391 124.677 121.223 0.106 0.000 2.353 36 L HA -0.133 4.199 4.340 -0.013 0.000 0.220 36 L C 1.895 178.926 176.870 0.268 0.000 1.133 36 L CA 0.366 55.306 54.840 0.167 0.000 0.798 36 L CB -0.368 41.796 42.059 0.176 0.000 0.922 36 L HN 0.324 nan 8.230 nan 0.000 0.445 37 N N -0.216 118.609 118.700 0.207 0.000 2.453 37 N HA -0.133 4.599 4.740 -0.013 0.000 0.183 37 N C 1.751 177.294 175.510 0.056 0.000 1.041 37 N CA 0.954 54.064 53.050 0.101 0.000 0.900 37 N CB 0.091 38.501 38.487 -0.129 0.000 0.961 37 N HN 0.110 nan 8.380 nan 0.000 0.443 38 S N -1.119 114.593 115.700 0.020 0.000 2.489 38 S HA -0.006 4.457 4.470 -0.013 0.000 0.228 38 S C 1.357 175.903 174.600 -0.090 0.000 0.995 38 S CA 0.910 59.089 58.200 -0.035 0.000 0.934 38 S CB 0.242 63.412 63.200 -0.050 0.000 0.771 38 S HN 0.437 nan 8.310 nan 0.000 0.522 39 V N -2.228 117.636 119.914 -0.082 0.000 3.337 39 V HA 0.548 4.660 4.120 -0.013 0.000 0.307 39 V C -0.194 175.891 176.094 -0.015 0.000 1.505 39 V CA -0.384 61.801 62.300 -0.190 0.000 1.072 39 V CB -0.292 31.189 31.823 -0.570 0.000 0.929 39 V HN 0.210 nan 8.190 nan 0.000 0.455 40 I N 1.531 122.098 120.570 -0.004 0.000 2.498 40 I HA 0.865 5.027 4.170 -0.013 0.000 0.290 40 I C 0.119 176.262 176.117 0.043 0.000 1.032 40 I CA -0.616 60.593 61.300 -0.151 0.000 1.073 40 I CB 2.000 39.684 38.000 -0.528 0.000 1.251 40 I HN 0.231 nan 8.210 nan 0.000 0.426 41 A N 4.376 127.179 122.820 -0.029 0.000 2.313 41 A HA 0.972 5.285 4.320 -0.013 0.000 0.323 41 A C -0.819 176.776 177.584 0.019 0.000 1.133 41 A CA -0.666 51.399 52.037 0.047 0.000 0.847 41 A CB 1.650 20.659 19.000 0.014 0.000 1.308 41 A HN 0.779 nan 8.150 nan 0.000 0.475 42 A N 0.320 123.173 122.820 0.054 0.000 2.332 42 A HA 0.615 4.927 4.320 -0.013 0.000 0.300 42 A C -1.186 176.393 177.584 -0.008 0.000 1.153 42 A CA -0.361 51.688 52.037 0.020 0.000 0.764 42 A CB 0.872 19.915 19.000 0.072 0.000 1.174 42 A HN 1.074 nan 8.150 nan 0.000 0.467 43 V N 2.846 122.745 119.914 -0.025 0.000 2.378 43 V HA 0.354 4.466 4.120 -0.013 0.000 0.288 43 V C 0.241 176.316 176.094 -0.033 0.000 1.016 43 V CA 0.023 62.308 62.300 -0.025 0.000 0.840 43 V CB 1.098 32.911 31.823 -0.017 0.000 0.994 43 V HN 1.088 nan 8.190 nan 0.000 0.431 44 D N 4.384 124.760 120.400 -0.041 0.000 2.701 44 D HA -0.187 4.446 4.640 -0.013 0.000 0.235 44 D C 1.260 177.528 176.300 -0.053 0.000 1.155 44 D CA 2.152 56.124 54.000 -0.048 0.000 0.649 44 D CB -1.036 39.744 40.800 -0.033 0.000 1.050 44 D HN 1.429 nan 8.370 nan 0.000 0.425 45 G N -1.772 106.989 108.800 -0.064 0.000 2.217 45 G HA2 -0.251 3.702 3.960 -0.013 0.000 0.246 45 G HA3 -0.251 3.702 3.960 -0.013 0.000 0.246 45 G C 0.369 175.247 174.900 -0.036 0.000 0.990 45 G CA 0.363 45.428 45.100 -0.059 0.000 0.627 45 G HN 0.782 nan 8.290 nan 0.000 0.522 46 S N 0.833 116.510 115.700 -0.039 0.000 2.437 46 S HA 0.674 5.136 4.470 -0.013 0.000 0.305 46 S C 0.467 175.021 174.600 -0.076 0.000 1.109 46 S CA -0.642 57.530 58.200 -0.048 0.000 1.099 46 S CB 1.433 64.610 63.200 -0.038 0.000 1.004 46 S HN 0.447 nan 8.310 nan 0.000 0.475 47 L N 4.135 125.285 121.223 -0.121 0.000 2.456 47 L HA 0.325 4.657 4.340 -0.013 0.000 0.272 47 L C 0.440 177.164 176.870 -0.244 0.000 1.189 47 L CA 0.273 54.978 54.840 -0.225 0.000 0.846 47 L CB 0.165 42.019 42.059 -0.343 0.000 1.111 47 L HN 0.634 nan 8.230 nan 0.000 0.475 48 K N 1.659 121.891 120.400 -0.281 0.000 2.551 48 K HA 0.422 4.734 4.320 -0.013 0.000 0.269 48 K C -1.569 174.872 176.600 -0.265 0.000 0.949 48 K CA -1.030 55.116 56.287 -0.235 0.000 0.849 48 K CB 1.043 33.504 32.500 -0.065 0.000 1.411 48 K HN 0.262 nan 8.250 nan 0.000 0.432 49 W N 1.431 122.735 121.300 0.007 0.000 2.030 49 W HA 0.175 4.837 4.660 0.003 0.000 0.371 49 W C 0.070 176.578 176.519 -0.018 0.000 1.456 49 W CA 0.282 57.625 57.345 -0.004 0.000 1.570 49 W CB 0.315 29.773 29.460 -0.002 0.000 1.249 49 W HN 0.605 nan 8.180 nan 0.000 0.677 50 Q N -0.048 119.907 119.800 0.260 0.000 2.461 50 Q HA -0.083 4.249 4.340 -0.013 0.000 0.298 50 Q C -0.325 175.720 176.000 0.074 0.000 1.399 50 Q CA 1.403 57.285 55.803 0.131 0.000 0.778 50 Q CB -2.139 26.664 28.738 0.109 0.000 1.130 50 Q HN 0.870 nan 8.270 nan 0.000 0.407 51 G N -1.514 107.317 108.800 0.051 0.000 2.320 51 G HA2 0.673 4.626 3.960 -0.013 0.000 0.296 51 G HA3 0.673 4.626 3.960 -0.013 0.000 0.296 51 G C -1.159 173.746 174.900 0.008 0.000 1.306 51 G CA 0.296 45.410 45.100 0.022 0.000 0.836 51 G HN 0.925 nan 8.290 nan 0.000 0.517 52 S N -1.659 114.050 115.700 0.014 0.000 2.656 52 S HA 0.662 5.124 4.470 -0.013 0.000 0.273 52 S C 0.015 174.637 174.600 0.036 0.000 1.168 52 S CA 0.369 58.583 58.200 0.023 0.000 0.817 52 S CB 1.839 65.033 63.200 -0.009 0.000 1.146 52 S HN 2.219 nan 8.310 nan 0.000 0.475 53 N N -0.461 118.254 118.700 0.025 0.000 2.776 53 N HA -0.167 4.565 4.740 -0.013 0.000 0.249 53 N C 0.147 175.626 175.510 -0.053 0.000 1.111 53 N CA 1.033 54.053 53.050 -0.049 0.000 0.711 53 N CB -2.110 36.348 38.487 -0.049 0.000 1.065 53 N HN 0.871 nan 8.380 nan 0.000 0.556 54 F N -1.109 118.803 119.950 -0.063 0.000 2.250 54 F HA 0.047 4.568 4.527 -0.010 0.000 0.301 54 F C 1.939 177.715 175.800 -0.041 0.000 1.077 54 F CA 0.801 58.764 58.000 -0.063 0.000 1.348 54 F CB -0.541 38.406 39.000 -0.088 0.000 1.040 54 F HN 0.189 nan 8.300 nan 0.000 0.509 55 I N 1.255 121.213 120.570 -1.020 0.000 2.567 55 I HA -0.198 3.965 4.170 -0.013 0.000 0.257 55 I C 2.443 178.394 176.117 -0.278 0.000 1.184 55 I CA 1.169 62.015 61.300 -0.756 0.000 1.451 55 I CB -0.821 36.725 38.000 -0.757 0.000 1.089 55 I HN 0.369 nan 8.210 nan 0.000 0.441 56 E N 0.740 120.824 120.200 -0.193 0.000 2.268 56 E HA -0.127 4.215 4.350 -0.013 0.000 0.195 56 E C 1.672 178.245 176.600 -0.045 0.000 0.995 56 E CA 1.254 57.597 56.400 -0.094 0.000 0.836 56 E CB 0.127 29.781 29.700 -0.076 0.000 0.763 56 E HN 0.527 nan 8.360 nan 0.000 0.491 57 A N -0.484 122.317 122.820 -0.032 0.000 2.431 57 A HA 0.250 4.563 4.320 -0.013 0.000 0.239 57 A C 0.432 178.048 177.584 0.054 0.000 1.230 57 A CA -0.283 51.742 52.037 -0.021 0.000 0.928 57 A CB 0.183 19.153 19.000 -0.050 0.000 1.006 57 A HN 0.233 nan 8.150 nan 0.000 0.520 58 c N -0.141 118.528 118.600 0.114 0.000 2.779 58 c HA 0.878 5.440 4.570 -0.013 0.000 0.314 58 c C 0.166 174.371 174.090 0.192 0.000 1.231 58 c CA -0.984 55.478 56.329 0.222 0.000 1.652 58 c CB 1.665 44.343 42.510 0.280 0.000 2.198 58 c HN 0.755 nan 8.230 nan 0.000 0.483 59 R N 0.449 121.072 120.500 0.204 0.000 2.831 59 R HA 0.630 4.962 4.340 -0.013 0.000 0.266 59 R C -0.452 175.889 176.300 0.069 0.000 1.051 59 R CA -0.567 55.585 56.100 0.086 0.000 0.943 59 R CB 0.271 30.565 30.300 -0.010 0.000 1.228 59 R HN 0.594 nan 8.270 nan 0.000 0.467 60 N N 0.439 119.154 118.700 0.025 0.000 2.705 60 N HA -0.165 4.567 4.740 -0.013 0.000 0.255 60 N C -1.152 174.389 175.510 0.053 0.000 1.008 60 N CA 1.228 54.292 53.050 0.023 0.000 0.742 60 N CB -0.877 37.610 38.487 -0.000 0.000 0.906 60 N HN 0.795 nan 8.380 nan 0.000 0.541 61 T N -1.478 113.121 114.554 0.076 0.000 2.919 61 T HA 0.475 4.817 4.350 -0.013 0.000 0.302 61 T C 0.169 174.909 174.700 0.066 0.000 1.031 61 T CA -0.213 61.947 62.100 0.100 0.000 1.127 61 T CB 1.597 70.561 68.868 0.160 0.000 0.952 61 T HN 0.353 nan 8.240 nan 0.000 0.540 62 Q N 0.616 120.451 119.800 0.057 0.000 2.482 62 Q HA 0.505 4.837 4.340 -0.013 0.000 0.286 62 Q C -1.674 174.355 176.000 0.048 0.000 1.007 62 Q CA -1.148 54.683 55.803 0.047 0.000 0.801 62 Q CB 2.495 31.255 28.738 0.036 0.000 1.455 62 Q HN 0.673 nan 8.270 nan 0.000 0.398 63 L N 1.378 122.633 121.223 0.054 0.000 2.265 63 L HA 0.702 5.034 4.340 -0.013 0.000 0.288 63 L C -1.184 175.720 176.870 0.056 0.000 1.058 63 L CA 0.085 54.965 54.840 0.066 0.000 0.809 63 L CB 1.008 43.117 42.059 0.082 0.000 1.179 63 L HN 0.705 nan 8.230 nan 0.000 0.429 64 A N 4.284 127.137 122.820 0.054 0.000 2.288 64 A HA 0.770 5.083 4.320 -0.013 0.000 0.320 64 A C 0.678 178.291 177.584 0.048 0.000 1.217 64 A CA 0.181 52.244 52.037 0.043 0.000 0.840 64 A CB 0.357 19.377 19.000 0.033 0.000 1.179 64 A HN 1.566 nan 8.150 nan 0.000 0.504 65 G N 1.728 110.552 108.800 0.040 0.000 2.566 65 G HA2 -0.218 3.735 3.960 -0.013 0.000 0.280 65 G HA3 -0.218 3.735 3.960 -0.013 0.000 0.280 65 G C 1.249 176.176 174.900 0.045 0.000 1.225 65 G CA 1.256 46.377 45.100 0.035 0.000 0.966 65 G HN 2.155 nan 8.290 nan 0.000 0.560 66 S N -1.271 114.447 115.700 0.030 0.000 2.503 66 S HA 0.394 4.857 4.470 -0.013 0.000 0.215 66 S C 1.666 176.287 174.600 0.036 0.000 1.003 66 S CA 1.445 59.657 58.200 0.020 0.000 0.910 66 S CB 0.265 63.443 63.200 -0.037 0.000 0.790 66 S HN 2.230 nan 8.310 nan 0.000 0.514 67 S N -0.444 115.294 115.700 0.064 0.000 2.911 67 S HA 0.343 4.805 4.470 -0.013 0.000 0.261 67 S C -0.429 174.286 174.600 0.192 0.000 1.021 67 S CA -0.637 57.655 58.200 0.153 0.000 1.222 67 S CB -0.017 63.200 63.200 0.029 0.000 1.171 67 S HN 0.410 nan 8.310 nan 0.000 0.669 68 E N 1.464 121.738 120.200 0.124 0.000 2.191 68 E HA 0.493 4.836 4.350 -0.013 0.000 0.278 68 E C -1.310 175.329 176.600 0.066 0.000 0.972 68 E CA -0.864 55.590 56.400 0.091 0.000 0.804 68 E CB 1.964 31.697 29.700 0.055 0.000 1.110 68 E HN 0.317 nan 8.360 nan 0.000 0.394 69 L N 2.383 123.617 121.223 0.019 0.000 2.275 69 L HA 0.574 4.907 4.340 -0.013 0.000 0.288 69 L C -1.013 175.826 176.870 -0.051 0.000 1.046 69 L CA -0.145 54.677 54.840 -0.030 0.000 0.805 69 L CB 0.944 42.925 42.059 -0.130 0.000 1.193 69 L HN 0.565 nan 8.230 nan 0.000 0.426 70 A N 4.290 127.101 122.820 -0.015 0.000 2.355 70 A HA 1.028 5.341 4.320 -0.013 0.000 0.324 70 A C -0.616 176.977 177.584 0.015 0.000 1.117 70 A CA 0.119 52.152 52.037 -0.008 0.000 0.785 70 A CB 1.411 20.418 19.000 0.012 0.000 1.254 70 A HN 1.394 nan 8.150 nan 0.000 0.453 71 A N 1.226 124.061 122.820 0.024 0.000 2.536 71 A HA 0.765 5.078 4.320 -0.013 0.000 0.293 71 A C -1.359 176.277 177.584 0.086 0.000 1.119 71 A CA -0.619 51.461 52.037 0.073 0.000 0.654 71 A CB 0.802 19.876 19.000 0.124 0.000 1.291 71 A HN 0.726 nan 8.150 nan 0.000 0.439 72 E N -0.350 119.933 120.200 0.138 0.000 2.191 72 E HA 0.552 4.895 4.350 -0.013 0.000 0.263 72 E C -1.484 175.324 176.600 0.346 0.000 0.881 72 E CA -0.414 56.110 56.400 0.206 0.000 0.757 72 E CB 1.810 31.610 29.700 0.168 0.000 1.147 72 E HN 0.623 nan 8.360 nan 0.000 0.414 73 c N 2.405 121.152 118.600 0.244 0.000 2.634 73 c HA 0.400 4.963 4.570 -0.013 0.000 0.313 73 c C -0.106 173.831 174.090 -0.256 0.000 1.198 73 c CA -0.938 55.438 56.329 0.079 0.000 1.605 73 c CB 1.317 43.850 42.510 0.039 0.000 2.196 73 c HN 0.728 nan 8.230 nan 0.000 0.486 74 K N 1.915 121.934 120.400 -0.634 0.000 2.349 74 K HA 0.336 4.648 4.320 -0.013 0.000 0.288 74 K C 0.575 176.951 176.600 -0.373 0.000 1.058 74 K CA 0.168 55.937 56.287 -0.864 0.000 0.953 74 K CB 0.649 32.580 32.500 -0.950 0.000 0.997 74 K HN 0.930 nan 8.250 nan 0.000 0.477 75 T N 0.935 115.325 114.554 -0.274 0.000 2.788 75 T HA 0.235 4.577 4.350 -0.013 0.000 0.287 75 T C 1.404 176.028 174.700 -0.127 0.000 1.007 75 T CA -0.234 61.779 62.100 -0.146 0.000 1.005 75 T CB 1.481 70.296 68.868 -0.089 0.000 1.012 75 T HN 0.561 nan 8.240 nan 0.000 0.530 76 A N 0.949 123.720 122.820 -0.082 0.000 1.933 76 A HA 0.168 4.481 4.320 -0.013 0.000 0.218 76 A C 2.590 180.141 177.584 -0.054 0.000 1.175 76 A CA 1.708 53.707 52.037 -0.064 0.000 0.628 76 A CB -1.498 17.476 19.000 -0.043 0.000 0.814 76 A HN 1.259 nan 8.150 nan 0.000 0.444 77 A N -2.306 120.486 122.820 -0.048 0.000 2.121 77 A HA 0.347 4.659 4.320 -0.013 0.000 0.218 77 A C 1.996 179.560 177.584 -0.034 0.000 1.154 77 A CA 1.750 53.768 52.037 -0.033 0.000 0.679 77 A CB -0.617 18.369 19.000 -0.022 0.000 0.795 77 A HN 1.774 nan 8.150 nan 0.000 0.458 78 G N -2.093 106.670 108.800 -0.061 0.000 2.541 78 G HA2 -0.161 3.791 3.960 -0.013 0.000 0.201 78 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.201 78 G C 0.281 175.150 174.900 -0.052 0.000 1.026 78 G CA 0.061 45.128 45.100 -0.055 0.000 0.687 78 G HN 0.517 nan 8.290 nan 0.000 0.492 79 Q N -0.012 119.779 119.800 -0.015 0.000 2.354 79 Q HA 0.598 4.931 4.340 -0.013 0.000 0.244 79 Q C -0.604 175.402 176.000 0.011 0.000 0.969 79 Q CA -0.351 55.492 55.803 0.066 0.000 0.885 79 Q CB 0.827 29.607 28.738 0.069 0.000 1.241 79 Q HN 0.258 nan 8.270 nan 0.000 0.461 80 F N 0.665 120.617 119.950 0.002 0.000 2.375 80 F HA 0.356 4.879 4.527 -0.006 0.000 0.333 80 F C 0.283 176.085 175.800 0.004 0.000 1.104 80 F CA -0.623 57.380 58.000 0.004 0.000 1.149 80 F CB 1.098 40.101 39.000 0.005 0.000 1.190 80 F HN 0.217 nan 8.300 nan 0.000 0.533 81 V N -0.707 119.299 119.914 0.154 0.000 2.962 81 V HA 0.650 4.763 4.120 -0.013 0.000 0.313 81 V C -0.287 175.864 176.094 0.096 0.000 1.099 81 V CA -1.074 61.283 62.300 0.095 0.000 0.971 81 V CB 1.368 33.214 31.823 0.037 0.000 1.028 81 V HN 0.705 nan 8.190 nan 0.000 0.430 82 S N 1.675 117.415 115.700 0.067 0.000 2.565 82 S HA 0.615 5.078 4.470 -0.013 0.000 0.276 82 S C -0.093 174.524 174.600 0.029 0.000 1.326 82 S CA 0.534 58.764 58.200 0.051 0.000 1.045 82 S CB 0.590 63.812 63.200 0.036 0.000 0.918 82 S HN 1.552 nan 8.310 nan 0.000 0.505 83 T N 3.402 117.967 114.554 0.018 0.000 2.894 83 T HA 0.615 4.957 4.350 -0.013 0.000 0.309 83 T C -1.887 172.794 174.700 -0.031 0.000 1.208 83 T CA -0.762 61.331 62.100 -0.011 0.000 1.016 83 T CB 1.031 69.885 68.868 -0.023 0.000 1.192 83 T HN 0.754 nan 8.240 nan 0.000 0.491 84 K N 1.909 122.280 120.400 -0.049 0.000 2.512 84 K HA 0.790 5.102 4.320 -0.013 0.000 0.263 84 K C -1.444 175.102 176.600 -0.091 0.000 0.966 84 K CA -0.892 55.358 56.287 -0.061 0.000 0.851 84 K CB 2.747 35.234 32.500 -0.021 0.000 1.395 84 K HN 0.614 nan 8.250 nan 0.000 0.440 85 I N 0.880 121.385 120.570 -0.108 0.000 2.752 85 I HA 0.272 4.434 4.170 -0.013 0.000 0.295 85 I C -1.733 174.387 176.117 0.006 0.000 1.219 85 I CA -0.746 60.484 61.300 -0.116 0.000 1.030 85 I CB 2.175 39.953 38.000 -0.371 0.000 1.259 85 I HN 0.558 nan 8.210 nan 0.000 0.423 86 N N 6.914 125.700 118.700 0.144 0.000 2.437 86 N HA 0.294 5.027 4.740 -0.013 0.000 0.243 86 N C 0.639 176.397 175.510 0.413 0.000 1.041 86 N CA -0.131 53.050 53.050 0.217 0.000 0.940 86 N CB 0.794 39.387 38.487 0.176 0.000 1.133 86 N HN 0.680 nan 8.380 nan 0.000 0.506 87 L N 1.541 123.002 121.223 0.398 0.000 2.265 87 L HA -0.105 4.228 4.340 -0.013 0.000 0.215 87 L C 1.024 178.196 176.870 0.504 0.000 1.117 87 L CA 0.745 55.925 54.840 0.566 0.000 0.782 87 L CB -0.127 42.205 42.059 0.454 0.000 0.914 87 L HN 0.429 nan 8.230 nan 0.000 0.441 88 D N 0.059 120.673 120.400 0.357 0.000 2.350 88 D HA -0.143 4.489 4.640 -0.013 0.000 0.216 88 D C 1.574 177.893 176.300 0.032 0.000 0.968 88 D CA 0.767 54.885 54.000 0.196 0.000 0.894 88 D CB -0.029 40.796 40.800 0.042 0.000 0.909 88 D HN 0.289 nan 8.370 nan 0.000 0.520 89 D N -0.943 119.460 120.400 0.004 0.000 2.144 89 D HA -0.087 4.546 4.640 -0.013 0.000 0.200 89 D C 1.260 177.031 176.300 -0.882 0.000 0.978 89 D CA 1.095 54.877 54.000 -0.363 0.000 0.833 89 D CB 0.149 40.800 40.800 -0.249 0.000 0.961 89 D HN 0.391 nan 8.370 nan 0.000 0.470 90 H N -1.653 117.139 119.070 -0.463 0.000 3.367 90 H HA 0.203 4.749 4.556 -0.017 0.000 0.257 90 H C -0.199 174.967 175.328 -0.269 0.000 1.201 90 H CA -0.248 55.420 56.048 -0.632 0.000 1.102 90 H CB 1.543 30.515 29.762 -1.318 0.000 1.656 90 H HN -0.006 nan 8.280 nan 0.000 0.662 91 I N 1.786 122.397 120.570 0.069 0.000 2.339 91 I HA 0.522 4.685 4.170 -0.013 0.000 0.290 91 I C 0.545 176.774 176.117 0.186 0.000 0.994 91 I CA -0.568 60.807 61.300 0.126 0.000 1.191 91 I CB 1.190 39.215 38.000 0.041 0.000 1.343 91 I HN 0.013 nan 8.210 nan 0.000 0.458 92 A N 5.686 128.572 122.820 0.110 0.000 2.387 92 A HA 0.719 5.032 4.320 -0.013 0.000 0.303 92 A C -0.474 177.193 177.584 0.138 0.000 1.145 92 A CA -0.640 51.475 52.037 0.131 0.000 0.801 92 A CB 1.430 20.451 19.000 0.036 0.000 1.342 92 A HN 0.644 nan 8.150 nan 0.000 0.440 93 N N 0.188 118.970 118.700 0.137 0.000 2.476 93 N HA 0.440 5.172 4.740 -0.013 0.000 0.257 93 N C -1.736 173.805 175.510 0.052 0.000 0.970 93 N CA -0.321 52.794 53.050 0.107 0.000 0.938 93 N CB 0.957 39.522 38.487 0.131 0.000 1.144 93 N HN 0.507 nan 8.380 nan 0.000 0.500 94 I N 3.255 123.845 120.570 0.034 0.000 2.390 94 I HA 0.328 4.491 4.170 -0.013 0.000 0.283 94 I C -0.176 175.946 176.117 0.008 0.000 1.016 94 I CA -0.028 61.281 61.300 0.015 0.000 1.151 94 I CB 0.562 38.568 38.000 0.010 0.000 1.293 94 I HN 0.723 nan 8.210 nan 0.000 0.458 95 D N 5.821 126.219 120.400 -0.003 0.000 2.701 95 D HA -0.192 4.441 4.640 -0.013 0.000 0.235 95 D C 1.088 177.383 176.300 -0.009 0.000 1.155 95 D CA 1.805 55.797 54.000 -0.013 0.000 0.649 95 D CB -1.022 39.772 40.800 -0.010 0.000 1.050 95 D HN 1.325 nan 8.370 nan 0.000 0.425 96 G N -1.703 107.094 108.800 -0.004 0.000 2.175 96 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.244 96 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.244 96 G C 0.462 175.377 174.900 0.025 0.000 0.982 96 G CA 0.448 45.553 45.100 0.008 0.000 0.641 96 G HN 0.725 nan 8.290 nan 0.000 0.527 97 T N 1.450 116.018 114.554 0.024 0.000 2.807 97 T HA 0.624 4.967 4.350 -0.013 0.000 0.279 97 T C 0.438 175.154 174.700 0.026 0.000 0.993 97 T CA -0.565 61.548 62.100 0.022 0.000 0.970 97 T CB 1.854 70.732 68.868 0.017 0.000 0.950 97 T HN 0.344 nan 8.240 nan 0.000 0.441 98 L N 3.564 124.794 121.223 0.012 0.000 2.455 98 L HA 0.424 4.757 4.340 -0.013 0.000 0.272 98 L C 0.461 177.338 176.870 0.012 0.000 1.174 98 L CA 0.124 54.958 54.840 -0.010 0.000 0.869 98 L CB 0.351 42.362 42.059 -0.080 0.000 1.130 98 L HN 0.494 nan 8.230 nan 0.000 0.474 99 K N 2.974 123.392 120.400 0.031 0.000 2.508 99 K HA 0.301 4.614 4.320 -0.013 0.000 0.260 99 K C -1.734 174.930 176.600 0.107 0.000 0.949 99 K CA -0.800 55.526 56.287 0.065 0.000 0.834 99 K CB 2.073 34.600 32.500 0.044 0.000 1.365 99 K HN 0.329 nan 8.250 nan 0.000 0.437 100 Y N 2.617 122.922 120.300 0.008 0.000 2.308 100 Y HA 0.307 4.848 4.550 -0.016 0.000 0.329 100 Y C -0.665 175.233 175.900 -0.004 0.000 1.111 100 Y CA 0.190 58.296 58.100 0.010 0.000 1.179 100 Y CB 0.940 39.417 38.460 0.030 0.000 1.201 100 Y HN 0.778 nan 8.280 nan 0.000 0.483 101 E N 0.000 119.773 120.200 -0.711 0.000 2.725 101 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 101 E CA 0.000 56.064 56.400 -0.560 0.000 0.976 101 E CB 0.000 29.560 29.700 -0.233 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440