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 1bse_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRIVYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.033 176.094 -0.101 0.000 1.182 3 V CA 0.000 62.224 62.300 -0.127 0.000 1.235 3 V CB 0.000 31.737 31.823 -0.143 0.000 1.184 4 I N 6.099 126.600 120.570 -0.115 0.000 2.291 4 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 4 I C 0.244 176.342 176.117 -0.032 0.000 1.050 4 I CA -0.093 61.167 61.300 -0.067 0.000 1.245 4 I CB 1.341 39.280 38.000 -0.101 0.000 1.405 4 I HN 0.955 nan 8.210 nan 0.000 0.478 5 N N 3.851 122.536 118.700 -0.026 0.000 2.390 5 N HA 0.024 4.764 4.740 -0.000 0.000 0.259 5 N C -0.299 175.182 175.510 -0.048 0.000 1.395 5 N CA -0.448 52.597 53.050 -0.007 0.000 0.852 5 N CB 0.322 38.759 38.487 -0.084 0.000 1.371 5 N HN 0.463 nan 8.380 nan 0.000 0.491 6 T N -3.327 111.209 114.554 -0.029 0.000 2.945 6 T HA 0.487 4.837 4.350 -0.000 0.000 0.286 6 T C 0.935 175.627 174.700 -0.014 0.000 1.025 6 T CA -0.590 61.476 62.100 -0.056 0.000 1.039 6 T CB 0.728 69.608 68.868 0.019 0.000 1.068 6 T HN -0.144 nan 8.240 nan 0.000 0.497 7 F N 0.871 120.856 119.950 0.058 0.000 2.091 7 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 7 F C 2.347 178.183 175.800 0.060 0.000 1.103 7 F CA 1.665 59.702 58.000 0.062 0.000 1.228 7 F CB -0.603 38.427 39.000 0.050 0.000 0.984 7 F HN 0.594 nan 8.300 nan 0.000 0.477 8 D N -0.369 120.175 120.400 0.240 0.000 2.097 8 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 8 D C 2.528 178.902 176.300 0.122 0.000 0.984 8 D CA 1.506 55.596 54.000 0.150 0.000 0.826 8 D CB -0.946 39.922 40.800 0.113 0.000 0.973 8 D HN 0.330 nan 8.370 nan 0.000 0.460 9 G N 0.790 109.655 108.800 0.109 0.000 2.433 9 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 9 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 9 G C 1.883 176.861 174.900 0.131 0.000 1.186 9 G CA 0.931 46.093 45.100 0.103 0.000 0.779 9 G HN 0.234 nan 8.290 nan 0.000 0.543 10 V N 1.552 121.529 119.914 0.105 0.000 2.358 10 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 10 V C 3.326 179.488 176.094 0.112 0.000 1.047 10 V CA 1.847 64.199 62.300 0.087 0.000 1.035 10 V CB -0.860 30.988 31.823 0.042 0.000 0.658 10 V HN 0.485 nan 8.190 nan 0.000 0.452 11 A N 0.190 123.090 122.820 0.134 0.000 1.892 11 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 11 A C 2.011 179.652 177.584 0.096 0.000 1.188 11 A CA 2.293 54.411 52.037 0.135 0.000 0.631 11 A CB -0.678 18.412 19.000 0.149 0.000 0.822 11 A HN 0.542 nan 8.150 nan 0.000 0.447 12 D N -2.085 118.371 120.400 0.093 0.000 2.144 12 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 12 D C 1.705 178.024 176.300 0.032 0.000 0.978 12 D CA 1.317 55.343 54.000 0.044 0.000 0.833 12 D CB -0.414 40.417 40.800 0.052 0.000 0.961 12 D HN 0.581 nan 8.370 nan 0.000 0.470 13 Y N 1.349 121.655 120.300 0.011 0.000 2.145 13 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 13 Y C 2.268 178.140 175.900 -0.047 0.000 1.145 13 Y CA 1.236 59.382 58.100 0.077 0.000 1.148 13 Y CB -0.391 38.097 38.460 0.047 0.000 0.981 13 Y HN -0.114 nan 8.280 nan 0.000 0.507 14 L N -0.195 121.089 121.223 0.102 0.000 2.046 14 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 14 L C 2.538 179.106 176.870 -0.503 0.000 1.077 14 L CA 1.641 56.400 54.840 -0.135 0.000 0.747 14 L CB -0.588 41.436 42.059 -0.058 0.000 0.896 14 L HN 0.275 nan 8.230 nan 0.000 0.432 15 Q N -0.927 118.683 119.800 -0.317 0.000 2.224 15 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 15 Q C 2.038 177.616 176.000 -0.703 0.000 0.970 15 Q CA 1.919 57.486 55.803 -0.393 0.000 0.865 15 Q CB -0.008 28.668 28.738 -0.103 0.000 0.922 15 Q HN 0.598 nan 8.270 nan 0.000 0.445 16 T N -0.732 113.345 114.554 -0.795 0.000 2.837 16 T HA -0.054 4.296 4.350 -0.000 0.000 0.248 16 T C 1.259 175.104 174.700 -1.425 0.000 1.033 16 T CA 0.821 62.302 62.100 -1.031 0.000 1.150 16 T CB -0.416 67.750 68.868 -1.171 0.000 0.865 16 T HN 0.263 nan 8.240 nan 0.000 0.425 17 Y N 0.787 120.561 120.300 -0.876 0.000 2.511 17 Y HA 0.209 4.759 4.550 -0.000 0.000 0.279 17 Y C 0.517 176.050 175.900 -0.611 0.000 1.157 17 Y CA -0.417 57.260 58.100 -0.705 0.000 1.300 17 Y CB -1.031 37.027 38.460 -0.670 0.000 1.052 17 Y HN 0.432 nan 8.280 nan 0.000 0.529 18 H N 0.414 119.185 119.070 -0.498 0.000 2.626 18 H HA -0.216 4.340 4.556 -0.000 0.000 0.317 18 H C -0.169 175.116 175.328 -0.072 0.000 1.140 18 H CA 0.798 56.451 56.048 -0.658 0.000 1.134 18 H CB -1.721 27.761 29.762 -0.466 0.000 1.486 18 H HN 0.506 nan 8.280 nan 0.000 0.417 19 K N -1.327 119.134 120.400 0.101 0.000 2.685 19 K HA 0.497 4.816 4.320 -0.000 0.000 0.290 19 K C -1.374 175.319 176.600 0.155 0.000 1.018 19 K CA -1.132 55.270 56.287 0.191 0.000 0.860 19 K CB 1.364 33.985 32.500 0.201 0.000 1.498 19 K HN 0.034 nan 8.250 nan 0.000 0.390 20 L N 1.230 122.481 121.223 0.046 0.000 2.439 20 L HA 0.448 4.788 4.340 -0.000 0.000 0.261 20 L C -2.047 174.740 176.870 -0.138 0.000 1.153 20 L CA -2.086 52.683 54.840 -0.118 0.000 0.808 20 L CB 0.809 42.733 42.059 -0.225 0.000 1.126 20 L HN 0.567 nan 8.230 nan 0.000 0.460 21 P HA 0.020 nan 4.420 nan 0.000 0.271 21 P C -0.253 176.998 177.300 -0.082 0.000 1.233 21 P CA -0.294 62.479 63.100 -0.546 0.000 0.789 21 P CB 0.465 31.762 31.700 -0.671 0.000 0.951 22 D N 0.511 120.844 120.400 -0.111 0.000 2.309 22 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 22 D C 1.104 177.361 176.300 -0.071 0.000 0.968 22 D CA 0.977 54.946 54.000 -0.052 0.000 0.882 22 D CB -0.361 40.402 40.800 -0.062 0.000 0.918 22 D HN 0.542 nan 8.370 nan 0.000 0.503 23 N N -0.035 118.576 118.700 -0.148 0.000 2.449 23 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 23 N C -0.220 175.035 175.510 -0.424 0.000 1.161 23 N CA 0.040 52.925 53.050 -0.274 0.000 0.863 23 N CB -0.106 38.188 38.487 -0.322 0.000 0.980 23 N HN 0.129 nan 8.380 nan 0.000 0.458 24 Y N 1.385 121.631 120.300 -0.090 0.000 2.361 24 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 24 Y C 0.561 176.429 175.900 -0.054 0.000 1.101 24 Y CA -1.032 57.024 58.100 -0.073 0.000 1.137 24 Y CB 1.383 39.809 38.460 -0.058 0.000 1.207 24 Y HN 0.010 nan 8.280 nan 0.000 0.463 25 I N -0.764 119.874 120.570 0.112 0.000 2.827 25 I HA 0.609 4.779 4.170 -0.000 0.000 0.298 25 I C -0.369 175.775 176.117 0.045 0.000 1.235 25 I CA -1.104 60.226 61.300 0.050 0.000 1.021 25 I CB 2.240 40.230 38.000 -0.017 0.000 1.259 25 I HN 0.543 nan 8.210 nan 0.000 0.427 26 T N 0.496 115.085 114.554 0.058 0.000 2.828 26 T HA 0.356 4.705 4.350 -0.000 0.000 0.290 26 T C 0.827 175.554 174.700 0.046 0.000 1.019 26 T CA -0.436 61.702 62.100 0.065 0.000 1.031 26 T CB 1.448 70.368 68.868 0.086 0.000 1.001 26 T HN 0.824 nan 8.240 nan 0.000 0.531 27 K N 0.490 120.941 120.400 0.086 0.000 2.089 27 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 27 K C 2.701 179.455 176.600 0.257 0.000 1.048 27 K CA 1.767 58.175 56.287 0.202 0.000 0.926 27 K CB -0.421 32.241 32.500 0.270 0.000 0.714 27 K HN 0.539 nan 8.250 nan 0.000 0.448 28 S N 0.707 116.507 115.700 0.166 0.000 2.368 28 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 28 S C 1.772 176.445 174.600 0.123 0.000 1.029 28 S CA 1.170 59.452 58.200 0.137 0.000 0.988 28 S CB -0.070 63.190 63.200 0.099 0.000 0.838 28 S HN 0.306 nan 8.310 nan 0.000 0.462 29 E N 1.015 121.274 120.200 0.099 0.000 2.031 29 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 29 E C 2.321 178.971 176.600 0.085 0.000 0.994 29 E CA 1.055 57.500 56.400 0.074 0.000 0.800 29 E CB -0.246 29.484 29.700 0.050 0.000 0.752 29 E HN 0.474 nan 8.360 nan 0.000 0.447 30 A N 0.723 123.593 122.820 0.083 0.000 1.902 30 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 30 A C 2.056 179.810 177.584 0.283 0.000 1.181 30 A CA 1.661 53.758 52.037 0.100 0.000 0.623 30 A CB -0.554 18.360 19.000 -0.145 0.000 0.818 30 A HN 0.199 nan 8.150 nan 0.000 0.443 31 Q N -0.814 119.200 119.800 0.357 0.000 2.096 31 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 31 Q C 2.334 178.427 176.000 0.154 0.000 0.982 31 Q CA 1.587 57.556 55.803 0.276 0.000 0.850 31 Q CB -0.390 28.468 28.738 0.200 0.000 0.901 31 Q HN 0.704 nan 8.270 nan 0.000 0.422 32 A N 0.195 123.091 122.820 0.126 0.000 1.972 32 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 32 A C 1.817 179.448 177.584 0.078 0.000 1.169 32 A CA 1.076 53.163 52.037 0.083 0.000 0.635 32 A CB -0.424 18.617 19.000 0.069 0.000 0.810 32 A HN 0.348 nan 8.150 nan 0.000 0.446 33 L N -1.929 119.351 121.223 0.094 0.000 2.558 33 L HA 0.234 4.574 4.340 -0.000 0.000 0.225 33 L C 1.600 178.526 176.870 0.093 0.000 1.128 33 L CA 0.610 55.498 54.840 0.079 0.000 0.868 33 L CB 0.022 42.123 42.059 0.071 0.000 1.006 33 L HN 0.568 nan 8.230 nan 0.000 0.454 34 G N -1.492 107.380 108.800 0.120 0.000 2.183 34 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.168 34 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.168 34 G C -0.309 174.687 174.900 0.161 0.000 1.008 34 G CA -0.522 44.642 45.100 0.106 0.000 0.677 34 G HN 0.214 nan 8.290 nan 0.000 0.498 35 W N 1.935 123.239 121.300 0.008 0.000 2.253 35 W HA 0.568 5.228 4.660 -0.000 0.000 0.322 35 W C -0.323 176.204 176.519 0.015 0.000 1.342 35 W CA -0.800 56.549 57.345 0.006 0.000 1.218 35 W CB 1.048 30.510 29.460 0.003 0.000 1.205 35 W HN 0.262 nan 8.180 nan 0.000 0.551 36 V N 9.303 129.049 119.914 -0.281 0.000 2.326 36 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 36 V C 1.104 176.794 176.094 -0.674 0.000 1.015 36 V CA -0.059 61.976 62.300 -0.441 0.000 0.823 36 V CB 0.282 32.003 31.823 -0.170 0.000 1.009 36 V HN 0.889 nan 8.190 nan 0.000 0.436 37 A N 3.675 125.859 122.820 -1.059 0.000 1.917 37 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 37 A C 2.291 179.857 177.584 -0.031 0.000 1.182 37 A CA 2.506 54.168 52.037 -0.625 0.000 0.633 37 A CB -0.375 18.266 19.000 -0.598 0.000 0.819 37 A HN 0.689 nan 8.150 nan 0.000 0.448 38 S N -0.947 114.731 115.700 -0.037 0.000 2.442 38 S HA -0.098 4.372 4.470 -0.000 0.000 0.236 38 S C 1.765 176.522 174.600 0.261 0.000 1.007 38 S CA 1.588 59.870 58.200 0.136 0.000 0.965 38 S CB -0.138 63.073 63.200 0.018 0.000 0.773 38 S HN 0.643 nan 8.310 nan 0.000 0.504 39 K N -0.202 120.250 120.400 0.086 0.000 2.352 39 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 39 K C 1.074 177.483 176.600 -0.318 0.000 1.038 39 K CA 0.413 56.679 56.287 -0.034 0.000 1.023 39 K CB 0.317 32.794 32.500 -0.039 0.000 0.840 39 K HN 0.317 nan 8.250 nan 0.000 0.519 40 G N 3.237 111.789 108.800 -0.413 0.000 2.305 40 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.287 40 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.287 40 G C 0.050 174.842 174.900 -0.180 0.000 1.036 40 G CA 0.713 45.399 45.100 -0.690 0.000 0.887 40 G HN 0.498 nan 8.290 nan 0.000 0.505 41 N N -0.357 118.381 118.700 0.065 0.000 2.251 41 N HA 0.220 4.959 4.740 -0.000 0.000 0.217 41 N C 1.663 177.298 175.510 0.208 0.000 1.124 41 N CA 0.243 53.361 53.050 0.114 0.000 0.843 41 N CB 0.167 38.704 38.487 0.083 0.000 1.024 41 N HN 0.466 nan 8.380 nan 0.000 0.501 42 L N 1.000 122.378 121.223 0.259 0.000 2.013 42 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 42 L C 2.197 179.103 176.870 0.060 0.000 1.073 42 L CA 2.058 56.916 54.840 0.030 0.000 0.753 42 L CB -0.937 40.862 42.059 -0.432 0.000 0.890 42 L HN 0.261 nan 8.230 nan 0.000 0.432 43 A N -1.113 121.783 122.820 0.127 0.000 2.070 43 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 43 A C 1.918 179.517 177.584 0.025 0.000 1.159 43 A CA 1.795 53.872 52.037 0.068 0.000 0.656 43 A CB -0.704 18.299 19.000 0.006 0.000 0.800 43 A HN 0.616 nan 8.150 nan 0.000 0.453 44 D N -0.460 119.962 120.400 0.037 0.000 2.213 44 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 44 D C 2.180 178.497 176.300 0.029 0.000 0.961 44 D CA 1.690 55.705 54.000 0.024 0.000 0.853 44 D CB -0.179 40.637 40.800 0.027 0.000 0.967 44 D HN 0.487 nan 8.370 nan 0.000 0.496 45 V N -1.211 118.731 119.914 0.048 0.000 2.599 45 V HA 0.372 4.492 4.120 -0.000 0.000 0.245 45 V C 0.996 177.104 176.094 0.024 0.000 1.046 45 V CA 0.958 63.286 62.300 0.047 0.000 1.065 45 V CB -0.133 31.742 31.823 0.087 0.000 0.703 45 V HN 0.061 nan 8.190 nan 0.000 0.464 46 A N 1.313 124.138 122.820 0.008 0.000 3.216 46 A HA 0.750 5.070 4.320 -0.000 0.000 0.321 46 A C -2.839 174.729 177.584 -0.026 0.000 1.042 46 A CA -1.384 50.643 52.037 -0.017 0.000 0.838 46 A CB 0.018 18.996 19.000 -0.036 0.000 1.136 46 A HN 0.406 nan 8.150 nan 0.000 0.483 47 P HA 0.236 nan 4.420 nan 0.000 0.261 47 P C 1.292 178.566 177.300 -0.044 0.000 1.173 47 P CA 2.323 65.407 63.100 -0.027 0.000 0.760 47 P CB 0.768 32.451 31.700 -0.027 0.000 0.783 48 G N 1.673 110.441 108.800 -0.053 0.000 2.268 48 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.240 48 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.240 48 G C 0.188 175.022 174.900 -0.110 0.000 1.010 48 G CA -0.131 44.921 45.100 -0.080 0.000 0.618 48 G HN 0.501 nan 8.290 nan 0.000 0.516 49 K N 0.870 121.207 120.400 -0.104 0.000 2.090 49 K HA 0.810 5.130 4.320 -0.000 0.000 0.249 49 K C -0.082 176.417 176.600 -0.169 0.000 0.995 49 K CA -0.176 56.009 56.287 -0.170 0.000 0.914 49 K CB 1.504 33.914 32.500 -0.150 0.000 1.057 49 K HN 0.233 nan 8.250 nan 0.000 0.462 50 S N 0.565 116.074 115.700 -0.319 0.000 2.564 50 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 50 S C -0.361 174.081 174.600 -0.262 0.000 1.124 50 S CA -0.827 57.164 58.200 -0.349 0.000 0.869 50 S CB 1.294 64.277 63.200 -0.362 0.000 1.105 50 S HN 0.296 nan 8.310 nan 0.000 0.472 51 I N 2.365 122.760 120.570 -0.293 0.000 2.588 51 I HA 0.564 4.734 4.170 -0.000 0.000 0.283 51 I C 0.942 177.150 176.117 0.151 0.000 1.119 51 I CA 0.665 61.870 61.300 -0.157 0.000 1.419 51 I CB 0.057 37.886 38.000 -0.286 0.000 1.394 51 I HN 0.858 nan 8.210 nan 0.000 0.562 52 G N 2.524 111.442 108.800 0.196 0.000 2.442 52 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 52 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 52 G C -0.052 174.924 174.900 0.127 0.000 1.564 52 G CA 0.163 45.361 45.100 0.163 0.000 0.828 52 G HN 0.978 nan 8.290 nan 0.000 0.571 53 G N -0.222 108.663 108.800 0.141 0.000 2.218 53 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 53 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 53 G C -0.036 174.950 174.900 0.143 0.000 0.994 53 G CA 0.375 45.587 45.100 0.186 0.000 0.637 53 G HN 0.828 nan 8.290 nan 0.000 0.505 54 D N 0.654 121.129 120.400 0.124 0.000 2.339 54 D HA 0.393 5.032 4.640 -0.000 0.000 0.245 54 D C 1.124 177.478 176.300 0.090 0.000 1.115 54 D CA -0.152 53.912 54.000 0.106 0.000 0.917 54 D CB 1.298 42.169 40.800 0.118 0.000 1.192 54 D HN 0.282 nan 8.370 nan 0.000 0.428 55 I N 1.086 121.699 120.570 0.072 0.000 2.813 55 I HA -0.078 4.092 4.170 -0.000 0.000 0.287 55 I C 0.170 176.370 176.117 0.139 0.000 1.196 55 I CA 0.385 61.726 61.300 0.068 0.000 1.421 55 I CB 0.230 38.251 38.000 0.035 0.000 1.365 55 I HN 0.219 nan 8.210 nan 0.000 0.591 56 F N 5.538 125.473 119.950 -0.025 0.000 2.477 56 F HA 0.265 4.792 4.527 -0.000 0.000 0.335 56 F C 1.184 176.952 175.800 -0.054 0.000 1.130 56 F CA -0.591 57.380 58.000 -0.047 0.000 0.948 56 F CB 1.435 40.406 39.000 -0.047 0.000 1.154 56 F HN 0.616 nan 8.300 nan 0.000 0.439 57 S N 3.839 119.178 115.700 -0.602 0.000 2.378 57 S HA -0.315 4.155 4.470 -0.000 0.000 0.229 57 S C 1.157 175.518 174.600 -0.398 0.000 1.052 57 S CA 1.780 59.693 58.200 -0.477 0.000 1.084 57 S CB -0.708 62.143 63.200 -0.582 0.000 0.950 57 S HN 0.986 nan 8.310 nan 0.000 0.440 58 N N 0.086 118.396 118.700 -0.651 0.000 2.776 58 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 58 N C 0.828 176.226 175.510 -0.186 0.000 1.111 58 N CA 1.564 54.489 53.050 -0.209 0.000 0.711 58 N CB -1.990 36.438 38.487 -0.098 0.000 1.065 58 N HN 0.759 nan 8.380 nan 0.000 0.556 59 R N 0.807 121.152 120.500 -0.259 0.000 2.080 59 R HA -0.073 4.267 4.340 -0.000 0.000 0.236 59 R C 1.623 177.865 176.300 -0.098 0.000 1.137 59 R CA 1.880 57.883 56.100 -0.162 0.000 0.943 59 R CB -1.186 29.009 30.300 -0.175 0.000 0.846 59 R HN 0.653 nan 8.270 nan 0.000 0.431 60 E N 0.086 120.235 120.200 -0.085 0.000 2.510 60 E HA -0.025 4.325 4.350 -0.000 0.000 0.202 60 E C 1.179 177.767 176.600 -0.020 0.000 1.072 60 E CA 0.562 56.947 56.400 -0.023 0.000 0.883 60 E CB -0.516 29.206 29.700 0.037 0.000 0.818 60 E HN 0.775 nan 8.360 nan 0.000 0.548 61 G N 2.344 111.113 108.800 -0.053 0.000 2.402 61 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.300 61 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.300 61 G C 0.870 175.729 174.900 -0.068 0.000 0.987 61 G CA 0.977 46.041 45.100 -0.060 0.000 0.881 61 G HN 0.288 nan 8.290 nan 0.000 0.512 62 K N -1.313 119.044 120.400 -0.073 0.000 2.365 62 K HA 0.205 4.524 4.320 -0.000 0.000 0.197 62 K C 1.164 177.573 176.600 -0.318 0.000 1.042 62 K CA 0.427 56.681 56.287 -0.053 0.000 0.987 62 K CB 0.171 32.789 32.500 0.196 0.000 0.779 62 K HN 0.454 nan 8.250 nan 0.000 0.484 63 L N 2.731 123.613 121.223 -0.569 0.000 2.325 63 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 63 L C -2.246 174.379 176.870 -0.409 0.000 1.023 63 L CA -2.347 51.926 54.840 -0.944 0.000 0.811 63 L CB 1.442 42.434 42.059 -1.779 0.000 1.249 63 L HN -0.117 nan 8.230 nan 0.000 0.431 64 P HA 0.032 nan 4.420 nan 0.000 0.265 64 P C -0.046 177.399 177.300 0.242 0.000 1.222 64 P CA -0.014 63.130 63.100 0.073 0.000 0.767 64 P CB 0.822 32.614 31.700 0.152 0.000 0.801 65 G N 2.361 111.244 108.800 0.139 0.000 2.606 65 G HA2 0.424 4.384 3.960 -0.000 0.000 0.252 65 G HA3 0.424 4.384 3.960 -0.000 0.000 0.252 65 G C -0.742 174.208 174.900 0.084 0.000 1.206 65 G CA -0.232 44.947 45.100 0.131 0.000 0.861 65 G HN 0.589 nan 8.290 nan 0.000 0.561 66 K N 0.036 120.462 120.400 0.042 0.000 2.594 66 K HA 0.320 4.640 4.320 -0.000 0.000 0.274 66 K C -0.225 176.358 176.600 -0.028 0.000 1.025 66 K CA -0.383 55.902 56.287 -0.003 0.000 1.010 66 K CB 0.773 33.258 32.500 -0.026 0.000 1.377 66 K HN 1.057 nan 8.250 nan 0.000 0.429 67 S N 1.723 117.410 115.700 -0.022 0.000 2.558 67 S HA 0.359 4.828 4.470 -0.000 0.000 0.293 67 S C 1.531 176.101 174.600 -0.051 0.000 1.292 67 S CA 2.255 60.438 58.200 -0.028 0.000 1.063 67 S CB -0.011 63.176 63.200 -0.020 0.000 0.831 67 S HN 2.178 nan 8.310 nan 0.000 0.499 68 G N 3.658 112.425 108.800 -0.054 0.000 2.196 68 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 68 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 68 G C 0.144 174.972 174.900 -0.118 0.000 0.975 68 G CA 0.701 45.758 45.100 -0.072 0.000 0.648 68 G HN 0.881 nan 8.290 nan 0.000 0.538 69 R N 0.579 120.995 120.500 -0.139 0.000 2.297 69 R HA 0.565 4.905 4.340 -0.000 0.000 0.308 69 R C -0.199 175.927 176.300 -0.291 0.000 1.029 69 R CA 0.476 56.418 56.100 -0.263 0.000 0.929 69 R CB 0.906 31.012 30.300 -0.324 0.000 1.046 69 R HN 0.234 nan 8.270 nan 0.000 0.461 70 T N 2.808 117.138 114.554 -0.373 0.000 2.932 70 T HA 0.522 4.872 4.350 -0.000 0.000 0.289 70 T C -1.314 173.110 174.700 -0.460 0.000 1.039 70 T CA -0.612 61.329 62.100 -0.265 0.000 1.024 70 T CB 0.707 69.497 68.868 -0.129 0.000 1.090 70 T HN 0.607 nan 8.240 nan 0.000 0.496 71 W N 1.991 123.195 121.300 -0.161 0.000 2.627 71 W HA 0.761 5.421 4.660 -0.000 0.000 0.339 71 W C 0.579 176.937 176.519 -0.269 0.000 1.058 71 W CA -0.894 56.317 57.345 -0.223 0.000 1.223 71 W CB 1.518 30.911 29.460 -0.112 0.000 1.389 71 W HN 0.547 nan 8.180 nan 0.000 0.541 72 R N 1.130 121.450 120.500 -0.300 0.000 2.836 72 R HA 0.503 4.842 4.340 -0.000 0.000 0.269 72 R C -0.928 175.110 176.300 -0.438 0.000 1.010 72 R CA -1.175 54.660 56.100 -0.441 0.000 0.930 72 R CB 2.739 32.571 30.300 -0.780 0.000 1.218 72 R HN 0.631 nan 8.270 nan 0.000 0.473 73 E N 0.194 120.340 120.200 -0.091 0.000 2.392 73 E HA 0.829 5.179 4.350 -0.000 0.000 0.269 73 E C -1.631 175.092 176.600 0.205 0.000 0.924 73 E CA -1.272 55.188 56.400 0.098 0.000 0.784 73 E CB 2.248 32.051 29.700 0.172 0.000 1.292 73 E HN 0.564 nan 8.360 nan 0.000 0.447 74 A N 1.458 124.394 122.820 0.194 0.000 2.517 74 A HA 0.470 4.790 4.320 -0.000 0.000 0.297 74 A C -1.669 175.983 177.584 0.113 0.000 1.050 74 A CA -0.971 51.113 52.037 0.077 0.000 0.694 74 A CB 1.352 20.208 19.000 -0.239 0.000 1.277 74 A HN 0.595 nan 8.150 nan 0.000 0.400 75 D N 1.558 122.054 120.400 0.159 0.000 2.390 75 D HA 0.444 5.083 4.640 -0.000 0.000 0.249 75 D C 0.020 176.386 176.300 0.110 0.000 1.144 75 D CA 0.536 54.596 54.000 0.100 0.000 0.880 75 D CB 0.685 41.507 40.800 0.037 0.000 1.182 75 D HN 0.308 nan 8.370 nan 0.000 0.451 76 I N 2.592 123.134 120.570 -0.046 0.000 2.530 76 I HA 0.199 4.369 4.170 -0.000 0.000 0.297 76 I C 0.473 176.480 176.117 -0.183 0.000 1.011 76 I CA -0.537 60.634 61.300 -0.214 0.000 1.107 76 I CB 1.493 39.066 38.000 -0.713 0.000 1.285 76 I HN 0.370 nan 8.210 nan 0.000 0.436 77 N N 2.993 121.600 118.700 -0.154 0.000 2.776 77 N HA -0.285 4.455 4.740 -0.000 0.000 0.250 77 N C -0.608 174.894 175.510 -0.013 0.000 1.112 77 N CA 0.713 53.705 53.050 -0.097 0.000 0.733 77 N CB -1.651 36.767 38.487 -0.116 0.000 1.097 77 N HN 0.649 nan 8.380 nan 0.000 0.558 78 Y N 0.965 121.200 120.300 -0.109 0.000 2.313 78 Y HA 0.443 4.993 4.550 -0.000 0.000 0.332 78 Y C 1.793 177.632 175.900 -0.102 0.000 1.071 78 Y CA 0.886 58.931 58.100 -0.091 0.000 1.169 78 Y CB 0.941 39.346 38.460 -0.092 0.000 1.192 78 Y HN 0.169 nan 8.280 nan 0.000 0.487 79 T N -0.239 113.878 114.554 -0.728 0.000 3.125 79 T HA 0.349 4.699 4.350 -0.000 0.000 0.252 79 T C 0.079 174.268 174.700 -0.851 0.000 0.981 79 T CA 0.543 62.304 62.100 -0.565 0.000 1.069 79 T CB -0.387 68.306 68.868 -0.291 0.000 1.091 79 T HN 0.717 nan 8.240 nan 0.000 0.460 80 S N -0.929 114.154 115.700 -1.028 0.000 2.611 80 S HA 0.657 5.127 4.470 -0.000 0.000 0.268 80 S C 0.448 174.827 174.600 -0.368 0.000 1.156 80 S CA -0.022 57.781 58.200 -0.661 0.000 0.817 80 S CB 1.051 64.083 63.200 -0.279 0.000 1.122 80 S HN 1.757 nan 8.310 nan 0.000 0.466 81 G N 0.722 109.494 108.800 -0.047 0.000 2.512 81 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.254 81 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.254 81 G C -0.587 174.428 174.900 0.192 0.000 1.199 81 G CA -0.102 45.001 45.100 0.005 0.000 0.941 81 G HN 1.231 nan 8.290 nan 0.000 0.569 82 F N 2.542 122.658 119.950 0.277 0.000 2.471 82 F HA 0.485 5.012 4.527 -0.000 0.000 0.353 82 F C 1.834 177.832 175.800 0.331 0.000 1.113 82 F CA -0.080 58.092 58.000 0.287 0.000 1.262 82 F CB 0.517 39.639 39.000 0.203 0.000 1.146 82 F HN 0.433 nan 8.300 nan 0.000 0.578 83 R N 2.112 122.885 120.500 0.454 0.000 2.678 83 R HA -0.043 4.297 4.340 -0.000 0.000 0.264 83 R C 0.231 176.687 176.300 0.261 0.000 0.995 83 R CA -0.073 56.173 56.100 0.243 0.000 1.098 83 R CB 0.033 30.428 30.300 0.160 0.000 0.949 83 R HN 0.737 nan 8.270 nan 0.000 0.422 84 N N -0.483 118.320 118.700 0.172 0.000 2.620 84 N HA 0.040 4.780 4.740 -0.000 0.000 0.307 84 N C 0.098 175.500 175.510 -0.181 0.000 1.316 84 N CA -0.550 52.541 53.050 0.069 0.000 0.931 84 N CB 0.300 38.843 38.487 0.093 0.000 1.116 84 N HN 0.435 nan 8.380 nan 0.000 0.573 85 S N -3.019 112.521 115.700 -0.267 0.000 2.572 85 S HA 0.209 4.679 4.470 -0.000 0.000 0.228 85 S C -0.733 173.649 174.600 -0.362 0.000 0.963 85 S CA -0.617 57.193 58.200 -0.650 0.000 0.939 85 S CB -0.553 62.310 63.200 -0.562 0.000 0.804 85 S HN 0.444 nan 8.310 nan 0.000 0.480 86 D N 2.947 123.239 120.400 -0.179 0.000 2.280 86 D HA 0.461 5.101 4.640 -0.000 0.000 0.243 86 D C 0.110 176.372 176.300 -0.063 0.000 1.129 86 D CA -0.041 53.937 54.000 -0.037 0.000 0.848 86 D CB 0.763 41.544 40.800 -0.032 0.000 1.107 86 D HN 0.134 nan 8.370 nan 0.000 0.471 87 R N 1.698 122.222 120.500 0.040 0.000 2.771 87 R HA 0.549 4.889 4.340 -0.000 0.000 0.274 87 R C -0.683 175.792 176.300 0.292 0.000 0.987 87 R CA -0.935 55.207 56.100 0.071 0.000 0.908 87 R CB 2.108 32.377 30.300 -0.051 0.000 1.213 87 R HN 0.416 nan 8.270 nan 0.000 0.468 88 I N 1.436 122.158 120.570 0.255 0.000 2.377 88 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 88 I C -0.853 175.457 176.117 0.321 0.000 0.987 88 I CA -0.738 60.773 61.300 0.353 0.000 1.185 88 I CB 1.511 39.708 38.000 0.327 0.000 1.341 88 I HN 0.246 nan 8.210 nan 0.000 0.455 89 V N 7.819 127.924 119.914 0.318 0.000 2.448 89 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 89 V C -1.000 175.375 176.094 0.468 0.000 1.025 89 V CA -0.682 61.731 62.300 0.190 0.000 0.859 89 V CB 0.924 32.622 31.823 -0.208 0.000 0.988 89 V HN 0.660 nan 8.190 nan 0.000 0.431 90 Y N 1.953 122.474 120.300 0.368 0.000 2.492 90 Y HA 0.878 5.428 4.550 -0.000 0.000 0.346 90 Y C -0.049 175.824 175.900 -0.045 0.000 0.997 90 Y CA -0.968 57.287 58.100 0.258 0.000 1.025 90 Y CB 1.672 40.267 38.460 0.224 0.000 1.263 90 Y HN 0.653 nan 8.280 nan 0.000 0.454 91 S N 0.399 115.825 115.700 -0.457 0.000 2.718 91 S HA 0.365 4.835 4.470 -0.000 0.000 0.300 91 S C 0.612 174.629 174.600 -0.971 0.000 1.117 91 S CA -0.242 57.337 58.200 -1.034 0.000 1.002 91 S CB 1.253 63.446 63.200 -1.679 0.000 1.092 91 S HN 0.933 nan 8.310 nan 0.000 0.542 92 S N 0.120 115.306 115.700 -0.856 0.000 2.465 92 S HA -0.111 4.359 4.470 -0.000 0.000 0.241 92 S C 0.552 174.603 174.600 -0.915 0.000 1.000 92 S CA 1.026 58.752 58.200 -0.788 0.000 0.964 92 S CB -0.811 62.119 63.200 -0.450 0.000 0.763 92 S HN 0.901 nan 8.310 nan 0.000 0.512 93 D N -0.936 118.993 120.400 -0.786 0.000 2.755 93 D HA 0.118 4.758 4.640 -0.000 0.000 0.257 93 D C -0.573 175.528 176.300 -0.331 0.000 1.291 93 D CA -1.036 52.688 54.000 -0.461 0.000 0.836 93 D CB -1.447 39.206 40.800 -0.244 0.000 1.059 93 D HN 0.493 nan 8.370 nan 0.000 0.486 94 W N 0.725 122.012 121.300 -0.022 0.000 5.950 94 W HA -0.259 4.401 4.660 -0.000 0.000 0.383 94 W C -0.311 176.245 176.519 0.062 0.000 1.418 94 W CA -0.234 57.144 57.345 0.055 0.000 0.994 94 W CB -2.212 27.305 29.460 0.095 0.000 2.552 94 W HN 0.137 nan 8.180 nan 0.000 1.551 95 L N 1.216 122.450 121.223 0.018 0.000 2.371 95 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 95 L C 0.917 177.998 176.870 0.352 0.000 1.124 95 L CA -0.645 54.307 54.840 0.187 0.000 0.816 95 L CB 0.441 42.665 42.059 0.276 0.000 1.129 95 L HN -0.045 nan 8.230 nan 0.000 0.448 96 I N 1.985 122.757 120.570 0.337 0.000 2.466 96 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 96 I C -1.001 175.249 176.117 0.222 0.000 1.026 96 I CA -0.509 61.011 61.300 0.367 0.000 1.078 96 I CB 1.928 40.100 38.000 0.287 0.000 1.249 96 I HN 0.436 nan 8.210 nan 0.000 0.429 97 Y N 4.742 125.172 120.300 0.218 0.000 2.630 97 Y HA 0.573 5.123 4.550 -0.000 0.000 0.337 97 Y C -0.118 175.874 175.900 0.152 0.000 1.051 97 Y CA -0.823 57.349 58.100 0.120 0.000 1.121 97 Y CB 2.115 40.557 38.460 -0.031 0.000 1.299 97 Y HN 0.434 nan 8.280 nan 0.000 0.498 98 K N -0.509 120.045 120.400 0.257 0.000 2.482 98 K HA 0.799 5.119 4.320 -0.000 0.000 0.257 98 K C -1.562 175.159 176.600 0.201 0.000 0.969 98 K CA -0.791 55.595 56.287 0.164 0.000 0.842 98 K CB 2.484 34.765 32.500 -0.365 0.000 1.359 98 K HN 0.588 nan 8.250 nan 0.000 0.441 99 T N -0.056 114.591 114.554 0.155 0.000 2.933 99 T HA 0.353 4.703 4.350 -0.000 0.000 0.305 99 T C -0.335 174.363 174.700 -0.004 0.000 1.092 99 T CA -0.299 61.778 62.100 -0.038 0.000 1.008 99 T CB 1.554 70.265 68.868 -0.262 0.000 1.102 99 T HN 0.798 nan 8.240 nan 0.000 0.469 100 T N -0.233 114.285 114.554 -0.061 0.000 3.231 100 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 100 T C -0.188 174.477 174.700 -0.058 0.000 1.001 100 T CA -0.161 61.944 62.100 0.009 0.000 0.920 100 T CB -0.175 68.728 68.868 0.058 0.000 1.140 100 T HN 0.621 nan 8.240 nan 0.000 0.525 101 D N -0.312 120.017 120.400 -0.118 0.000 2.945 101 D HA 0.177 4.817 4.640 -0.000 0.000 0.366 101 D C -0.220 176.076 176.300 -0.007 0.000 1.352 101 D CA -0.770 53.200 54.000 -0.049 0.000 0.810 101 D CB -1.231 39.543 40.800 -0.044 0.000 1.170 101 D HN 0.379 nan 8.370 nan 0.000 0.461 102 H N 0.013 118.959 119.070 -0.206 0.000 2.692 102 H HA -0.250 4.306 4.556 -0.000 0.000 0.316 102 H C -0.466 174.815 175.328 -0.078 0.000 1.176 102 H CA 0.952 56.877 56.048 -0.206 0.000 1.142 102 H CB -2.229 27.545 29.762 0.021 0.000 1.475 102 H HN 0.365 nan 8.280 nan 0.000 0.423 103 Y N -3.422 116.838 120.300 -0.067 0.000 3.929 103 Y HA -0.392 4.158 4.550 -0.000 0.000 0.225 103 Y C 1.502 177.196 175.900 -0.343 0.000 1.200 103 Y CA 1.072 59.011 58.100 -0.269 0.000 1.791 103 Y CB -2.274 36.291 38.460 0.174 0.000 1.561 103 Y HN 0.613 nan 8.280 nan 0.000 0.657 104 Q N 0.074 119.762 119.800 -0.188 0.000 2.134 104 Q HA 0.055 4.395 4.340 -0.000 0.000 0.195 104 Q C 1.125 176.966 176.000 -0.265 0.000 0.958 104 Q CA 1.429 57.157 55.803 -0.125 0.000 0.840 104 Q CB 0.381 29.087 28.738 -0.053 0.000 0.918 104 Q HN 0.612 nan 8.270 nan 0.000 0.467 105 T N -1.697 112.625 114.554 -0.387 0.000 2.908 105 T HA 0.642 4.992 4.350 -0.000 0.000 0.290 105 T C -0.833 173.520 174.700 -0.579 0.000 1.034 105 T CA -0.747 61.145 62.100 -0.347 0.000 1.010 105 T CB 1.352 70.143 68.868 -0.128 0.000 1.068 105 T HN -0.086 nan 8.240 nan 0.000 0.481 106 F N 0.318 120.295 119.950 0.044 0.000 2.551 106 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 106 F C 0.383 176.271 175.800 0.146 0.000 1.089 106 F CA -0.707 57.352 58.000 0.098 0.000 0.915 106 F CB 2.821 41.868 39.000 0.077 0.000 1.186 106 F HN 0.659 nan 8.300 nan 0.000 0.456 107 T N 2.318 117.056 114.554 0.307 0.000 2.879 107 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 107 T C -0.764 173.825 174.700 -0.186 0.000 0.993 107 T CA -0.942 61.192 62.100 0.056 0.000 0.975 107 T CB 1.592 70.436 68.868 -0.040 0.000 0.981 107 T HN 0.469 nan 8.240 nan 0.000 0.439 108 K N 3.311 123.437 120.400 -0.457 0.000 2.322 108 K HA 0.316 4.636 4.320 -0.000 0.000 0.283 108 K C 0.692 177.092 176.600 -0.334 0.000 1.042 108 K CA -0.183 55.629 56.287 -0.792 0.000 0.958 108 K CB 0.267 32.303 32.500 -0.773 0.000 0.984 108 K HN 0.727 nan 8.250 nan 0.000 0.473 109 I N 0.201 120.624 120.570 -0.246 0.000 4.403 109 I HA 0.310 4.480 4.170 -0.000 0.000 0.331 109 I C 0.008 176.097 176.117 -0.048 0.000 1.327 109 I CA -0.600 60.632 61.300 -0.113 0.000 1.175 109 I CB 0.463 38.411 38.000 -0.087 0.000 1.165 109 I HN 0.297 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.474 120.500 -0.043 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.111 56.100 0.019 0.000 0.921 110 R CB 0.000 30.346 30.300 0.077 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535