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 1xtc_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIYTL NDKIFSYTES LAGKREMAII TFKNGAIFQV DATA SEQUENCE EVPSSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcTWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.707 174.700 0.012 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 P HA 0.295 nan 4.420 nan 0.000 0.267 2 P C 0.208 177.516 177.300 0.014 0.000 1.200 2 P CA -0.156 62.953 63.100 0.017 0.000 0.772 2 P CB 0.618 32.337 31.700 0.031 0.000 0.855 3 Q N 0.980 120.785 119.800 0.009 0.000 2.247 3 Q HA 0.089 4.423 4.340 -0.009 0.000 0.211 3 Q C -0.555 175.448 176.000 0.005 0.000 0.861 3 Q CA -0.098 55.709 55.803 0.007 0.000 0.949 3 Q CB 0.104 28.844 28.738 0.005 0.000 1.115 3 Q HN 0.683 nan 8.270 nan 0.000 0.507 4 N N -2.537 116.166 118.700 0.005 0.000 3.348 4 N HA 0.020 4.754 4.740 -0.009 0.000 0.233 4 N C -0.232 175.277 175.510 -0.001 0.000 1.440 4 N CA -0.673 52.378 53.050 0.001 0.000 0.887 4 N CB -0.207 38.279 38.487 -0.001 0.000 1.410 4 N HN -0.036 nan 8.380 nan 0.000 0.502 5 I N -0.352 120.214 120.570 -0.007 0.000 2.623 5 I HA -0.256 3.908 4.170 -0.009 0.000 0.261 5 I C 0.660 176.767 176.117 -0.017 0.000 1.204 5 I CA 1.660 62.951 61.300 -0.016 0.000 1.444 5 I CB -0.130 37.854 38.000 -0.027 0.000 1.094 5 I HN 0.721 nan 8.210 nan 0.000 0.451 6 T N 0.160 114.707 114.554 -0.012 0.000 2.770 6 T HA -0.102 4.242 4.350 -0.009 0.000 0.258 6 T C 1.415 176.112 174.700 -0.005 0.000 1.039 6 T CA 1.359 63.452 62.100 -0.013 0.000 1.143 6 T CB -0.275 68.584 68.868 -0.014 0.000 0.866 6 T HN 0.403 nan 8.240 nan 0.000 0.428 7 D N 1.404 121.804 120.400 0.000 0.000 2.312 7 D HA 0.007 4.642 4.640 -0.009 0.000 0.211 7 D C 2.051 178.360 176.300 0.016 0.000 0.964 7 D CA 0.170 54.172 54.000 0.003 0.000 0.877 7 D CB -0.131 40.669 40.800 0.001 0.000 0.924 7 D HN 0.141 nan 8.370 nan 0.000 0.515 8 L N 1.316 122.555 121.223 0.025 0.000 1.961 8 L HA -0.127 4.208 4.340 -0.009 0.000 0.209 8 L C 2.614 179.549 176.870 0.108 0.000 1.075 8 L CA 1.490 56.365 54.840 0.060 0.000 0.749 8 L CB -1.280 40.802 42.059 0.040 0.000 0.890 8 L HN 0.148 nan 8.230 nan 0.000 0.433 9 c N 0.616 119.250 118.600 0.057 0.000 2.401 9 c HA -0.212 4.353 4.570 -0.009 0.000 0.276 9 c C 3.008 177.154 174.090 0.094 0.000 1.233 9 c CA 1.163 57.520 56.329 0.047 0.000 1.753 9 c CB -1.306 41.173 42.510 -0.053 0.000 2.029 9 c HN 0.651 nan 8.230 nan 0.000 0.478 10 A N -0.231 122.615 122.820 0.044 0.000 2.076 10 A HA -0.204 4.110 4.320 -0.009 0.000 0.220 10 A C 1.988 179.573 177.584 0.002 0.000 1.160 10 A CA 1.917 53.968 52.037 0.024 0.000 0.653 10 A CB -0.655 18.348 19.000 0.005 0.000 0.801 10 A HN 0.838 nan 8.150 nan 0.000 0.455 11 E N -1.735 118.438 120.200 -0.045 0.000 2.208 11 E HA -0.056 4.288 4.350 -0.009 0.000 0.193 11 E C -0.343 176.038 176.600 -0.365 0.000 0.988 11 E CA 0.330 56.590 56.400 -0.232 0.000 0.828 11 E CB -0.052 29.414 29.700 -0.389 0.000 0.763 11 E HN 0.780 nan 8.360 nan 0.000 0.478 12 Y N 0.250 120.574 120.300 0.040 0.000 2.374 12 Y HA 0.175 4.710 4.550 -0.025 0.000 0.322 12 Y C 0.773 176.743 175.900 0.117 0.000 1.275 12 Y CA -0.800 57.343 58.100 0.071 0.000 1.307 12 Y CB 0.655 39.173 38.460 0.097 0.000 1.282 12 Y HN 0.015 nan 8.280 nan 0.000 0.509 13 H N -0.329 118.959 119.070 0.363 0.000 2.616 13 H HA 0.398 4.951 4.556 -0.005 0.000 0.353 13 H C -0.612 174.918 175.328 0.336 0.000 1.170 13 H CA -0.987 55.208 56.048 0.245 0.000 1.212 13 H CB 1.335 31.191 29.762 0.156 0.000 1.653 13 H HN 0.727 nan 8.280 nan 0.000 0.537 14 N N -0.038 118.977 118.700 0.526 0.000 2.747 14 N HA -0.182 4.553 4.740 -0.009 0.000 0.249 14 N C -0.737 174.964 175.510 0.318 0.000 1.107 14 N CA 1.454 54.751 53.050 0.412 0.000 0.707 14 N CB -1.352 37.419 38.487 0.474 0.000 1.054 14 N HN 0.813 nan 8.380 nan 0.000 0.555 15 T N -0.286 114.371 114.554 0.172 0.000 2.927 15 T HA 0.729 5.074 4.350 -0.009 0.000 0.286 15 T C -1.491 173.205 174.700 -0.007 0.000 1.040 15 T CA -0.323 61.771 62.100 -0.009 0.000 1.010 15 T CB 1.264 70.046 68.868 -0.144 0.000 1.177 15 T HN 0.288 nan 8.240 nan 0.000 0.546 16 Q N 2.616 122.377 119.800 -0.065 0.000 2.795 16 Q HA 0.235 4.569 4.340 -0.009 0.000 0.225 16 Q C -1.442 174.461 176.000 -0.162 0.000 0.967 16 Q CA -0.776 54.951 55.803 -0.126 0.000 1.105 16 Q CB 0.247 28.868 28.738 -0.194 0.000 1.759 16 Q HN 0.567 nan 8.270 nan 0.000 0.514 17 I N 1.732 122.225 120.570 -0.129 0.000 3.327 17 I HA 0.218 4.382 4.170 -0.009 0.000 0.280 17 I C -0.467 175.552 176.117 -0.164 0.000 1.207 17 I CA -0.031 61.222 61.300 -0.077 0.000 1.280 17 I CB 0.108 38.074 38.000 -0.057 0.000 1.417 17 I HN 0.673 nan 8.210 nan 0.000 0.639 18 Y N 0.246 120.480 120.300 -0.109 0.000 2.362 18 Y HA 0.203 4.741 4.550 -0.021 0.000 0.326 18 Y C 0.185 176.000 175.900 -0.141 0.000 1.083 18 Y CA -0.732 57.299 58.100 -0.115 0.000 1.073 18 Y CB 1.790 40.141 38.460 -0.183 0.000 1.211 18 Y HN 0.439 nan 8.280 nan 0.000 0.433 19 T N 3.590 118.165 114.554 0.034 0.000 2.882 19 T HA 0.472 4.816 4.350 -0.009 0.000 0.287 19 T C 0.662 175.334 174.700 -0.047 0.000 1.014 19 T CA -0.328 61.765 62.100 -0.012 0.000 1.049 19 T CB 1.223 70.086 68.868 -0.009 0.000 1.001 19 T HN 0.716 nan 8.240 nan 0.000 0.525 20 L N -0.121 121.063 121.223 -0.066 0.000 3.174 20 L HA 0.159 4.494 4.340 -0.009 0.000 0.313 20 L C 0.060 176.939 176.870 0.015 0.000 1.021 20 L CA -0.384 54.398 54.840 -0.097 0.000 1.269 20 L CB 0.040 41.895 42.059 -0.340 0.000 2.173 20 L HN 0.609 nan 8.230 nan 0.000 0.591 21 N N 1.939 120.653 118.700 0.024 0.000 2.756 21 N HA -0.246 4.489 4.740 -0.009 0.000 0.269 21 N C -0.394 175.169 175.510 0.089 0.000 0.949 21 N CA 0.922 54.003 53.050 0.051 0.000 0.845 21 N CB -0.902 37.604 38.487 0.031 0.000 0.919 21 N HN 0.414 nan 8.380 nan 0.000 0.566 22 D N -0.352 120.143 120.400 0.157 0.000 2.887 22 D HA 0.525 5.160 4.640 -0.009 0.000 0.221 22 D C -0.091 176.349 176.300 0.234 0.000 1.276 22 D CA -0.380 53.754 54.000 0.224 0.000 1.078 22 D CB 0.946 41.947 40.800 0.335 0.000 1.217 22 D HN 0.271 nan 8.370 nan 0.000 0.631 23 K N -0.424 120.119 120.400 0.239 0.000 2.571 23 K HA 0.435 4.749 4.320 -0.009 0.000 0.289 23 K C -1.208 175.283 176.600 -0.181 0.000 1.028 23 K CA -0.697 55.631 56.287 0.069 0.000 0.895 23 K CB 0.718 33.238 32.500 0.034 0.000 1.534 23 K HN 0.339 nan 8.250 nan 0.000 0.421 24 I N 1.518 121.960 120.570 -0.214 0.000 2.499 24 I HA 0.206 4.371 4.170 -0.009 0.000 0.296 24 I C 0.413 176.552 176.117 0.036 0.000 0.992 24 I CA -0.610 60.503 61.300 -0.312 0.000 1.297 24 I CB 0.907 38.839 38.000 -0.112 0.000 1.410 24 I HN 0.650 nan 8.210 nan 0.000 0.507 25 F N 2.901 122.788 119.950 -0.105 0.000 2.419 25 F HA 0.225 4.745 4.527 -0.011 0.000 0.283 25 F C 0.875 176.740 175.800 0.109 0.000 1.044 25 F CA 0.319 58.344 58.000 0.042 0.000 1.376 25 F CB 0.543 39.551 39.000 0.013 0.000 1.131 25 F HN 0.356 nan 8.300 nan 0.000 0.585 26 S N -1.065 114.564 115.700 -0.118 0.000 2.599 26 S HA 0.458 4.922 4.470 -0.009 0.000 0.294 26 S C -2.121 172.263 174.600 -0.361 0.000 1.094 26 S CA -0.341 57.688 58.200 -0.285 0.000 0.931 26 S CB 2.186 65.298 63.200 -0.147 0.000 1.093 26 S HN 0.138 nan 8.310 nan 0.000 0.488 27 Y N 0.870 120.772 120.300 -0.664 0.000 2.386 27 Y HA 0.552 5.095 4.550 -0.013 0.000 0.334 27 Y C -0.974 174.723 175.900 -0.338 0.000 1.002 27 Y CA -0.182 57.573 58.100 -0.575 0.000 1.068 27 Y CB 1.820 39.778 38.460 -0.838 0.000 1.203 27 Y HN 0.604 nan 8.280 nan 0.000 0.443 28 T N 6.230 120.227 114.554 -0.928 0.000 2.949 28 T HA 0.270 4.614 4.350 -0.009 0.000 0.300 28 T C -1.433 172.831 174.700 -0.726 0.000 0.988 28 T CA -0.699 61.034 62.100 -0.612 0.000 0.993 28 T CB 1.071 69.753 68.868 -0.310 0.000 0.984 28 T HN 0.624 nan 8.240 nan 0.000 0.442 29 E N 2.001 121.926 120.200 -0.458 0.000 2.191 29 E HA 0.528 4.873 4.350 -0.009 0.000 0.263 29 E C -0.932 175.602 176.600 -0.110 0.000 0.881 29 E CA -0.380 55.875 56.400 -0.241 0.000 0.757 29 E CB 1.530 31.232 29.700 0.002 0.000 1.147 29 E HN 0.530 nan 8.360 nan 0.000 0.414 30 S N 3.534 119.180 115.700 -0.089 0.000 2.621 30 S HA 0.485 4.950 4.470 -0.009 0.000 0.302 30 S C 0.319 174.902 174.600 -0.028 0.000 1.093 30 S CA -0.667 57.502 58.200 -0.053 0.000 1.017 30 S CB 0.988 64.156 63.200 -0.052 0.000 1.077 30 S HN 0.623 nan 8.310 nan 0.000 0.517 31 L N 1.648 122.860 121.223 -0.019 0.000 3.128 31 L HA 0.649 4.984 4.340 -0.009 0.000 0.277 31 L C 0.539 177.403 176.870 -0.011 0.000 1.171 31 L CA -0.298 54.536 54.840 -0.010 0.000 1.008 31 L CB -0.434 41.622 42.059 -0.004 0.000 1.442 31 L HN 0.642 nan 8.230 nan 0.000 0.584 32 A N 1.880 124.692 122.820 -0.014 0.000 2.548 32 A HA 0.427 4.741 4.320 -0.009 0.000 0.247 32 A C 1.036 178.614 177.584 -0.010 0.000 1.067 32 A CA 0.537 52.567 52.037 -0.011 0.000 0.757 32 A CB -0.466 18.526 19.000 -0.013 0.000 0.996 32 A HN 0.514 nan 8.150 nan 0.000 0.504 33 G N 1.555 110.351 108.800 -0.007 0.000 2.093 33 G HA2 0.235 4.190 3.960 -0.009 0.000 0.250 33 G HA3 0.235 4.190 3.960 -0.009 0.000 0.250 33 G C 0.688 175.585 174.900 -0.006 0.000 1.056 33 G CA 0.887 45.983 45.100 -0.006 0.000 0.916 33 G HN 1.220 nan 8.290 nan 0.000 0.421 34 K N 0.115 120.512 120.400 -0.005 0.000 3.595 34 K HA -0.144 4.170 4.320 -0.009 0.000 0.264 34 K C 1.104 177.700 176.600 -0.005 0.000 1.163 34 K CA 1.117 57.402 56.287 -0.003 0.000 1.011 34 K CB -0.487 32.012 32.500 -0.003 0.000 1.297 34 K HN 0.462 nan 8.250 nan 0.000 0.520 35 R N 1.069 121.563 120.500 -0.009 0.000 2.700 35 R HA 0.150 4.484 4.340 -0.009 0.000 0.399 35 R C -0.756 175.533 176.300 -0.019 0.000 1.115 35 R CA -0.176 55.916 56.100 -0.014 0.000 1.058 35 R CB 0.727 31.016 30.300 -0.019 0.000 1.389 35 R HN 0.143 nan 8.270 nan 0.000 0.582 36 E N 1.242 121.433 120.200 -0.016 0.000 1.791 36 E HA 0.182 4.526 4.350 -0.009 0.000 0.263 36 E C -0.428 176.160 176.600 -0.020 0.000 1.213 36 E CA 0.360 56.750 56.400 -0.017 0.000 0.991 36 E CB -0.107 29.585 29.700 -0.012 0.000 1.068 36 E HN 0.149 nan 8.360 nan 0.000 0.417 37 M N 2.009 121.590 119.600 -0.030 0.000 2.755 37 M HA 0.780 5.254 4.480 -0.009 0.000 0.298 37 M C -1.360 174.892 176.300 -0.080 0.000 1.251 37 M CA -1.127 54.149 55.300 -0.040 0.000 0.817 37 M CB 2.302 34.876 32.600 -0.044 0.000 1.760 37 M HN 0.409 nan 8.290 nan 0.000 0.473 38 A N 2.076 124.838 122.820 -0.096 0.000 2.402 38 A HA 0.726 5.041 4.320 -0.009 0.000 0.291 38 A C -1.439 176.048 177.584 -0.161 0.000 1.051 38 A CA -0.610 51.298 52.037 -0.215 0.000 0.716 38 A CB 0.894 19.824 19.000 -0.117 0.000 1.223 38 A HN 0.739 nan 8.150 nan 0.000 0.425 39 I N 3.125 123.547 120.570 -0.246 0.000 2.378 39 I HA 0.388 4.553 4.170 -0.009 0.000 0.291 39 I C -0.913 175.129 176.117 -0.124 0.000 0.992 39 I CA -0.785 60.443 61.300 -0.121 0.000 1.154 39 I CB 1.558 39.498 38.000 -0.101 0.000 1.315 39 I HN 0.388 nan 8.210 nan 0.000 0.448 40 I N 5.046 125.636 120.570 0.033 0.000 2.359 40 I HA 0.346 4.511 4.170 -0.009 0.000 0.294 40 I C 0.207 176.422 176.117 0.164 0.000 0.987 40 I CA -0.228 61.128 61.300 0.093 0.000 1.225 40 I CB 1.671 39.777 38.000 0.177 0.000 1.366 40 I HN 0.501 nan 8.210 nan 0.000 0.466 41 T N 6.911 121.514 114.554 0.083 0.000 2.841 41 T HA 0.530 4.874 4.350 -0.009 0.000 0.285 41 T C -0.532 174.249 174.700 0.135 0.000 0.991 41 T CA -0.291 61.909 62.100 0.167 0.000 0.966 41 T CB 0.548 69.510 68.868 0.157 0.000 0.962 41 T HN 0.025 nan 8.240 nan 0.000 0.438 42 F N 1.816 121.886 119.950 0.199 0.000 2.397 42 F HA 0.443 4.962 4.527 -0.013 0.000 0.331 42 F C 1.758 177.629 175.800 0.118 0.000 1.090 42 F CA -0.964 57.145 58.000 0.182 0.000 1.065 42 F CB 1.335 40.419 39.000 0.140 0.000 1.184 42 F HN 0.486 nan 8.300 nan 0.000 0.499 43 K N 1.042 121.575 120.400 0.222 0.000 2.218 43 K HA -0.239 4.076 4.320 -0.009 0.000 0.205 43 K C 0.551 177.092 176.600 -0.098 0.000 1.046 43 K CA 1.601 57.833 56.287 -0.092 0.000 0.933 43 K CB -0.264 32.188 32.500 -0.080 0.000 0.728 43 K HN 0.703 nan 8.250 nan 0.000 0.454 44 N N -0.492 118.238 118.700 0.050 0.000 3.091 44 N HA 0.078 4.812 4.740 -0.009 0.000 0.301 44 N C 0.443 175.973 175.510 0.033 0.000 1.325 44 N CA 0.522 53.587 53.050 0.026 0.000 1.143 44 N CB 0.250 38.769 38.487 0.054 0.000 1.450 44 N HN 0.167 nan 8.380 nan 0.000 0.542 45 G N -1.296 107.507 108.800 0.005 0.000 2.256 45 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.279 45 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.279 45 G C 0.374 175.295 174.900 0.034 0.000 0.998 45 G CA 0.454 45.561 45.100 0.012 0.000 0.720 45 G HN 0.955 nan 8.290 nan 0.000 0.521 46 A N -0.524 122.353 122.820 0.095 0.000 2.409 46 A HA 0.698 5.012 4.320 -0.009 0.000 0.262 46 A C 0.334 177.954 177.584 0.060 0.000 1.113 46 A CA 0.024 52.096 52.037 0.058 0.000 0.790 46 A CB 0.421 19.528 19.000 0.179 0.000 1.046 46 A HN 0.713 nan 8.150 nan 0.000 0.496 47 I N 1.492 121.925 120.570 -0.227 0.000 2.569 47 I HA 0.631 4.795 4.170 -0.009 0.000 0.296 47 I C -0.993 174.700 176.117 -0.708 0.000 1.028 47 I CA -0.264 60.901 61.300 -0.225 0.000 1.082 47 I CB 1.870 39.772 38.000 -0.163 0.000 1.264 47 I HN 0.575 nan 8.210 nan 0.000 0.429 48 F N 2.766 122.737 119.950 0.035 0.000 2.626 48 F HA 0.490 5.023 4.527 0.010 0.000 0.311 48 F C -0.237 175.590 175.800 0.044 0.000 1.088 48 F CA -0.598 57.427 58.000 0.041 0.000 0.949 48 F CB 1.995 41.012 39.000 0.028 0.000 1.322 48 F HN 0.422 nan 8.300 nan 0.000 0.461 49 Q N 0.268 120.221 119.800 0.255 0.000 2.495 49 Q HA 0.880 5.214 4.340 -0.009 0.000 0.283 49 Q C -2.084 174.017 176.000 0.169 0.000 1.097 49 Q CA -1.008 54.888 55.803 0.155 0.000 0.836 49 Q CB 2.571 31.371 28.738 0.102 0.000 1.426 49 Q HN 0.452 nan 8.270 nan 0.000 0.459 50 V N 1.527 121.506 119.914 0.109 0.000 2.380 50 V HA 0.263 4.377 4.120 -0.009 0.000 0.286 50 V C -0.815 175.320 176.094 0.068 0.000 1.015 50 V CA -0.802 61.555 62.300 0.095 0.000 0.834 50 V CB 0.795 32.659 31.823 0.069 0.000 1.009 50 V HN 0.813 nan 8.190 nan 0.000 0.428 51 E N 2.645 122.902 120.200 0.094 0.000 2.392 51 E HA 0.420 4.764 4.350 -0.009 0.000 0.256 51 E C -0.265 176.334 176.600 -0.000 0.000 1.145 51 E CA -0.681 55.762 56.400 0.072 0.000 0.929 51 E CB 0.652 30.434 29.700 0.138 0.000 0.998 51 E HN 0.466 nan 8.360 nan 0.000 0.442 52 V N 1.660 121.577 119.914 0.006 0.000 2.614 52 V HA 0.158 4.273 4.120 -0.009 0.000 0.291 52 V C -1.857 174.207 176.094 -0.050 0.000 1.049 52 V CA -1.525 60.760 62.300 -0.026 0.000 1.038 52 V CB 0.180 32.005 31.823 0.003 0.000 0.980 52 V HN 0.638 nan 8.190 nan 0.000 0.481 53 P HA 0.180 nan 4.420 nan 0.000 0.306 53 P C 1.173 178.563 177.300 0.150 0.000 1.301 53 P CA 0.017 62.948 63.100 -0.282 0.000 0.744 53 P CB 0.196 31.751 31.700 -0.241 0.000 1.400 54 S N -1.702 114.146 115.700 0.247 0.000 2.468 54 S HA -0.308 4.157 4.470 -0.009 0.000 0.290 54 S C 1.981 176.684 174.600 0.171 0.000 1.392 54 S CA 2.301 60.646 58.200 0.242 0.000 1.664 54 S CB -2.209 61.043 63.200 0.087 0.000 2.244 54 S HN 0.576 nan 8.310 nan 0.000 0.587 55 S N 0.666 116.438 115.700 0.121 0.000 2.408 55 S HA -0.277 4.188 4.470 -0.009 0.000 0.241 55 S C 1.560 176.108 174.600 -0.086 0.000 1.080 55 S CA 2.023 60.227 58.200 0.007 0.000 1.109 55 S CB -0.341 62.859 63.200 -0.000 0.000 0.966 55 S HN 0.781 nan 8.310 nan 0.000 0.449 56 Q N -0.683 118.970 119.800 -0.245 0.000 2.189 56 Q HA 0.204 4.538 4.340 -0.009 0.000 0.223 56 Q C -0.366 175.356 176.000 -0.463 0.000 0.828 56 Q CA -0.060 55.520 55.803 -0.373 0.000 0.967 56 Q CB 0.487 28.947 28.738 -0.463 0.000 1.139 56 Q HN 0.653 nan 8.270 nan 0.000 0.497 57 H N -0.358 118.661 119.070 -0.085 0.000 2.509 57 H HA 0.266 4.814 4.556 -0.013 0.000 0.359 57 H C -0.234 175.076 175.328 -0.030 0.000 1.253 57 H CA -0.304 55.707 56.048 -0.061 0.000 1.373 57 H CB 0.954 30.692 29.762 -0.039 0.000 1.555 57 H HN -0.060 nan 8.280 nan 0.000 0.586 58 I N 0.949 121.595 120.570 0.126 0.000 2.648 58 I HA 0.040 4.205 4.170 -0.009 0.000 0.304 58 I C 0.509 176.673 176.117 0.079 0.000 1.009 58 I CA -0.748 60.599 61.300 0.078 0.000 1.114 58 I CB 1.814 39.852 38.000 0.064 0.000 1.293 58 I HN 0.676 nan 8.210 nan 0.000 0.449 59 D N 1.351 121.781 120.400 0.052 0.000 2.218 59 D HA -0.154 4.481 4.640 -0.009 0.000 0.204 59 D C 1.952 178.272 176.300 0.033 0.000 0.976 59 D CA 1.420 55.441 54.000 0.036 0.000 0.853 59 D CB 0.094 40.910 40.800 0.026 0.000 0.939 59 D HN 0.599 nan 8.370 nan 0.000 0.481 60 S N -0.378 115.347 115.700 0.041 0.000 2.474 60 S HA -0.144 4.320 4.470 -0.009 0.000 0.235 60 S C 1.733 176.360 174.600 0.045 0.000 0.997 60 S CA 0.553 58.777 58.200 0.040 0.000 0.949 60 S CB -0.180 63.048 63.200 0.046 0.000 0.766 60 S HN 0.288 nan 8.310 nan 0.000 0.517 61 Q N 1.369 121.203 119.800 0.057 0.000 1.946 61 Q HA 0.010 4.345 4.340 -0.009 0.000 0.199 61 Q C 1.986 177.991 176.000 0.008 0.000 0.979 61 Q CA 1.243 57.082 55.803 0.060 0.000 0.834 61 Q CB -0.284 28.533 28.738 0.131 0.000 0.899 61 Q HN 0.362 nan 8.270 nan 0.000 0.431 62 K N 1.369 121.758 120.400 -0.018 0.000 2.248 62 K HA -0.281 4.033 4.320 -0.009 0.000 0.208 62 K C 1.811 178.395 176.600 -0.027 0.000 1.044 62 K CA 2.305 58.565 56.287 -0.046 0.000 0.933 62 K CB -0.263 32.217 32.500 -0.033 0.000 0.723 62 K HN 0.291 nan 8.250 nan 0.000 0.475 63 K N -0.839 119.557 120.400 -0.007 0.000 2.243 63 K HA 0.201 4.515 4.320 -0.009 0.000 0.201 63 K C 2.158 178.759 176.600 0.002 0.000 1.051 63 K CA 0.919 57.206 56.287 -0.001 0.000 0.970 63 K CB -0.065 32.438 32.500 0.005 0.000 0.755 63 K HN 0.090 nan 8.250 nan 0.000 0.465 64 A N 2.448 125.272 122.820 0.007 0.000 1.845 64 A HA -0.070 4.244 4.320 -0.009 0.000 0.215 64 A C 2.234 179.824 177.584 0.009 0.000 1.195 64 A CA 1.412 53.458 52.037 0.014 0.000 0.616 64 A CB -0.822 18.195 19.000 0.028 0.000 0.832 64 A HN 0.285 nan 8.150 nan 0.000 0.443 65 I N -0.032 120.534 120.570 -0.006 0.000 2.381 65 I HA -0.263 3.901 4.170 -0.009 0.000 0.255 65 I C 1.991 178.106 176.117 -0.002 0.000 1.140 65 I CA 1.354 62.644 61.300 -0.015 0.000 1.404 65 I CB -0.359 37.592 38.000 -0.082 0.000 1.075 65 I HN 0.348 nan 8.210 nan 0.000 0.433 66 E N 0.098 120.295 120.200 -0.004 0.000 2.318 66 E HA -0.048 4.297 4.350 -0.009 0.000 0.193 66 E C 2.064 178.671 176.600 0.012 0.000 0.998 66 E CA 0.350 56.752 56.400 0.003 0.000 0.859 66 E CB -0.050 29.648 29.700 -0.003 0.000 0.812 66 E HN 0.467 nan 8.360 nan 0.000 0.492 67 R N -0.196 120.312 120.500 0.012 0.000 2.140 67 R HA 0.051 4.385 4.340 -0.009 0.000 0.213 67 R C 2.092 178.405 176.300 0.021 0.000 1.059 67 R CA 0.449 56.557 56.100 0.013 0.000 1.000 67 R CB 0.084 30.391 30.300 0.011 0.000 0.910 67 R HN 0.021 nan 8.270 nan 0.000 0.455 68 M N 1.385 121.001 119.600 0.027 0.000 2.101 68 M HA -0.116 4.358 4.480 -0.009 0.000 0.259 68 M C 1.602 177.940 176.300 0.062 0.000 1.083 68 M CA 1.869 57.194 55.300 0.041 0.000 1.114 68 M CB -0.230 32.396 32.600 0.043 0.000 1.281 68 M HN -0.137 nan 8.290 nan 0.000 0.422 69 K N 0.024 120.468 120.400 0.072 0.000 2.227 69 K HA -0.264 4.051 4.320 -0.009 0.000 0.208 69 K C 1.620 178.276 176.600 0.094 0.000 1.045 69 K CA 1.769 58.124 56.287 0.114 0.000 0.931 69 K CB -0.690 31.863 32.500 0.088 0.000 0.721 69 K HN 0.482 nan 8.250 nan 0.000 0.469 70 D N 0.040 120.466 120.400 0.043 0.000 2.084 70 D HA -0.077 4.558 4.640 -0.009 0.000 0.199 70 D C 1.970 178.262 176.300 -0.013 0.000 0.981 70 D CA 1.382 55.386 54.000 0.008 0.000 0.841 70 D CB -0.543 40.260 40.800 0.005 0.000 0.997 70 D HN 0.065 nan 8.370 nan 0.000 0.454 71 T N 1.833 116.389 114.554 0.004 0.000 2.592 71 T HA -0.187 4.158 4.350 -0.009 0.000 0.267 71 T C 2.177 176.876 174.700 -0.002 0.000 1.060 71 T CA 1.154 63.256 62.100 0.003 0.000 1.167 71 T CB -0.569 68.309 68.868 0.017 0.000 0.863 71 T HN 0.115 nan 8.240 nan 0.000 0.431 72 L N 0.387 121.626 121.223 0.027 0.000 1.989 72 L HA -0.167 4.167 4.340 -0.009 0.000 0.211 72 L C 2.878 179.705 176.870 -0.071 0.000 1.071 72 L CA 1.750 56.620 54.840 0.049 0.000 0.749 72 L CB -0.738 41.417 42.059 0.160 0.000 0.890 72 L HN 0.211 nan 8.230 nan 0.000 0.431 73 R N 0.724 121.065 120.500 -0.266 0.000 2.112 73 R HA -0.220 4.115 4.340 -0.009 0.000 0.242 73 R C 1.941 178.103 176.300 -0.230 0.000 1.137 73 R CA 2.321 58.062 56.100 -0.598 0.000 0.944 73 R CB -0.260 29.668 30.300 -0.619 0.000 0.857 73 R HN 0.457 nan 8.270 nan 0.000 0.435 74 I N -1.720 118.773 120.570 -0.127 0.000 3.875 74 I HA 0.235 4.399 4.170 -0.009 0.000 0.329 74 I C 1.239 177.331 176.117 -0.042 0.000 1.295 74 I CA 0.322 61.579 61.300 -0.073 0.000 1.129 74 I CB -0.651 37.311 38.000 -0.063 0.000 1.008 74 I HN 0.088 nan 8.210 nan 0.000 0.413 75 A N 0.398 123.205 122.820 -0.022 0.000 1.943 75 A HA -0.047 4.267 4.320 -0.009 0.000 0.213 75 A C 2.105 179.701 177.584 0.021 0.000 1.181 75 A CA 0.837 52.879 52.037 0.008 0.000 0.653 75 A CB -0.779 18.241 19.000 0.033 0.000 0.833 75 A HN 0.511 nan 8.150 nan 0.000 0.451 76 Y N 0.559 120.789 120.300 -0.118 0.000 2.144 76 Y HA -0.083 4.460 4.550 -0.012 0.000 0.272 76 Y C 1.978 177.808 175.900 -0.116 0.000 1.092 76 Y CA 1.386 59.411 58.100 -0.124 0.000 1.080 76 Y CB -0.523 37.859 38.460 -0.130 0.000 1.003 76 Y HN 0.107 nan 8.280 nan 0.000 0.477 77 L N 0.361 121.479 121.223 -0.176 0.000 2.119 77 L HA -0.404 3.930 4.340 -0.009 0.000 0.226 77 L C 2.293 179.018 176.870 -0.241 0.000 1.093 77 L CA 2.785 57.471 54.840 -0.257 0.000 0.806 77 L CB -1.954 40.046 42.059 -0.097 0.000 0.902 77 L HN 0.460 nan 8.230 nan 0.000 0.444 78 T N -1.499 112.963 114.554 -0.153 0.000 2.777 78 T HA -0.091 4.253 4.350 -0.009 0.000 0.266 78 T C 0.213 174.843 174.700 -0.116 0.000 1.040 78 T CA 0.639 62.673 62.100 -0.109 0.000 1.141 78 T CB -0.002 68.826 68.868 -0.066 0.000 0.868 78 T HN 0.415 nan 8.240 nan 0.000 0.444 79 E N -0.748 119.376 120.200 -0.128 0.000 6.605 79 E HA -0.074 4.271 4.350 -0.009 0.000 0.187 79 E C 0.585 177.158 176.600 -0.044 0.000 1.061 79 E CA -0.095 56.242 56.400 -0.106 0.000 1.499 79 E CB -1.143 28.492 29.700 -0.109 0.000 0.942 79 E HN 0.386 nan 8.360 nan 0.000 0.316 80 A N 3.873 126.681 122.820 -0.020 0.000 2.817 80 A HA -0.243 4.072 4.320 -0.009 0.000 0.206 80 A C 0.532 178.140 177.584 0.040 0.000 1.089 80 A CA 2.091 54.138 52.037 0.017 0.000 1.047 80 A CB -0.122 18.899 19.000 0.035 0.000 0.732 80 A HN 0.793 nan 8.150 nan 0.000 0.553 81 K N -2.613 117.833 120.400 0.077 0.000 3.548 81 K HA -0.096 4.218 4.320 -0.009 0.000 0.316 81 K C -0.528 176.142 176.600 0.116 0.000 1.177 81 K CA 0.720 57.068 56.287 0.101 0.000 0.894 81 K CB -2.657 29.880 32.500 0.061 0.000 1.392 81 K HN 1.233 nan 8.250 nan 0.000 0.451 82 V N 2.137 122.174 119.914 0.205 0.000 2.393 82 V HA -0.031 4.083 4.120 -0.009 0.000 0.257 82 V C 1.838 177.995 176.094 0.106 0.000 1.040 82 V CA 1.148 63.560 62.300 0.187 0.000 1.097 82 V CB 0.455 32.452 31.823 0.290 0.000 1.101 82 V HN 0.632 nan 8.190 nan 0.000 0.479 83 E N 6.259 126.492 120.200 0.055 0.000 2.017 83 E HA -0.209 4.135 4.350 -0.009 0.000 0.220 83 E C 0.634 177.225 176.600 -0.016 0.000 1.032 83 E CA 1.954 58.366 56.400 0.021 0.000 0.888 83 E CB 0.111 29.817 29.700 0.011 0.000 0.801 83 E HN 0.833 nan 8.360 nan 0.000 0.503 84 K N -1.013 119.369 120.400 -0.030 0.000 2.279 84 K HA 0.642 4.957 4.320 -0.009 0.000 0.238 84 K C -1.318 175.229 176.600 -0.088 0.000 1.084 84 K CA -1.050 55.205 56.287 -0.054 0.000 0.885 84 K CB 1.634 34.115 32.500 -0.032 0.000 1.319 84 K HN 0.187 nan 8.250 nan 0.000 0.494 85 L N 0.727 121.894 121.223 -0.093 0.000 2.710 85 L HA 0.240 4.574 4.340 -0.009 0.000 0.262 85 L C -1.365 175.457 176.870 -0.079 0.000 0.940 85 L CA -0.437 54.309 54.840 -0.156 0.000 0.944 85 L CB 1.246 43.079 42.059 -0.375 0.000 1.348 85 L HN 0.886 nan 8.230 nan 0.000 0.425 86 c N 3.054 121.584 118.600 -0.117 0.000 2.534 86 c HA 0.903 5.468 4.570 -0.009 0.000 0.385 86 c C 0.242 174.226 174.090 -0.177 0.000 1.264 86 c CA 0.430 56.675 56.329 -0.139 0.000 2.342 86 c CB 0.364 42.744 42.510 -0.215 0.000 2.564 86 c HN 0.967 nan 8.230 nan 0.000 0.603 87 T N 4.641 119.097 114.554 -0.163 0.000 3.047 87 T HA 0.280 4.625 4.350 -0.009 0.000 0.340 87 T C -1.361 173.300 174.700 -0.065 0.000 1.421 87 T CA -0.300 61.774 62.100 -0.043 0.000 1.090 87 T CB 0.531 69.588 68.868 0.315 0.000 1.292 87 T HN 0.730 nan 8.240 nan 0.000 0.480 88 W N 5.113 126.472 121.300 0.098 0.000 2.365 88 W HA 0.190 4.864 4.660 0.024 0.000 0.371 88 W C 1.533 177.963 176.519 -0.148 0.000 1.006 88 W CA -0.734 56.615 57.345 0.007 0.000 1.528 88 W CB -0.246 29.206 29.460 -0.013 0.000 1.497 88 W HN 0.880 nan 8.180 nan 0.000 0.367 89 N N 1.730 120.412 118.700 -0.031 0.000 2.520 89 N HA -0.195 4.540 4.740 -0.009 0.000 0.185 89 N C 0.963 176.218 175.510 -0.426 0.000 1.068 89 N CA 0.776 53.480 53.050 -0.577 0.000 0.911 89 N CB -0.176 38.351 38.487 0.066 0.000 0.961 89 N HN 0.316 nan 8.380 nan 0.000 0.446 90 N N 0.342 119.007 118.700 -0.058 0.000 2.515 90 N HA -0.015 4.720 4.740 -0.009 0.000 0.191 90 N C -0.311 175.189 175.510 -0.016 0.000 1.182 90 N CA 0.251 53.313 53.050 0.020 0.000 0.879 90 N CB 0.211 38.770 38.487 0.121 0.000 0.984 90 N HN 0.144 nan 8.380 nan 0.000 0.453 91 K N -0.063 120.274 120.400 -0.106 0.000 2.312 91 K HA 0.518 4.833 4.320 -0.009 0.000 0.236 91 K C -0.609 176.026 176.600 0.057 0.000 1.079 91 K CA -0.486 55.793 56.287 -0.012 0.000 0.900 91 K CB 1.251 33.794 32.500 0.072 0.000 1.297 91 K HN -0.097 nan 8.250 nan 0.000 0.498 92 T N 2.421 117.064 114.554 0.149 0.000 4.412 92 T HA 0.171 4.516 4.350 -0.009 0.000 0.341 92 T C -2.638 172.123 174.700 0.102 0.000 0.789 92 T CA -1.084 61.137 62.100 0.202 0.000 0.944 92 T CB 1.006 69.967 68.868 0.154 0.000 1.145 92 T HN 0.404 nan 8.240 nan 0.000 0.464 93 P HA 0.141 nan 4.420 nan 0.000 0.269 93 P C -0.293 177.154 177.300 0.245 0.000 1.217 93 P CA -0.198 62.951 63.100 0.081 0.000 0.783 93 P CB 0.446 32.136 31.700 -0.016 0.000 0.898 94 H N -0.158 118.901 119.070 -0.017 0.000 2.899 94 H HA 0.281 4.830 4.556 -0.012 0.000 0.303 94 H C 0.402 175.952 175.328 0.370 0.000 1.042 94 H CA -0.743 55.433 56.048 0.213 0.000 1.479 94 H CB 0.638 30.601 29.762 0.335 0.000 1.493 94 H HN 0.504 nan 8.280 nan 0.000 0.534 95 A N 5.758 128.810 122.820 0.386 0.000 2.476 95 A HA 0.110 4.424 4.320 -0.009 0.000 0.275 95 A C 0.526 178.302 177.584 0.320 0.000 1.133 95 A CA -0.357 51.903 52.037 0.372 0.000 0.797 95 A CB -0.624 18.642 19.000 0.444 0.000 1.081 95 A HN 0.675 nan 8.150 nan 0.000 0.510 96 I N 2.026 122.734 120.570 0.230 0.000 2.683 96 I HA 0.153 4.317 4.170 -0.009 0.000 0.286 96 I C 1.227 177.347 176.117 0.004 0.000 1.175 96 I CA 0.842 62.174 61.300 0.054 0.000 1.429 96 I CB 1.147 39.177 38.000 0.051 0.000 1.371 96 I HN 0.718 nan 8.210 nan 0.000 0.569 97 A N 4.866 127.573 122.820 -0.189 0.000 2.600 97 A HA 0.818 5.132 4.320 -0.009 0.000 0.252 97 A C 0.349 177.780 177.584 -0.256 0.000 1.200 97 A CA 0.473 52.306 52.037 -0.340 0.000 0.981 97 A CB 0.370 18.709 19.000 -1.101 0.000 1.207 97 A HN 0.887 nan 8.150 nan 0.000 0.577 98 A N -0.698 122.019 122.820 -0.172 0.000 2.489 98 A HA 0.588 4.902 4.320 -0.009 0.000 0.293 98 A C -2.025 175.504 177.584 -0.093 0.000 1.004 98 A CA -0.226 51.742 52.037 -0.115 0.000 0.626 98 A CB 0.336 19.256 19.000 -0.133 0.000 1.345 98 A HN 0.578 nan 8.150 nan 0.000 0.447 99 I N 0.113 120.648 120.570 -0.058 0.000 2.841 99 I HA 0.666 4.831 4.170 -0.009 0.000 0.298 99 I C -0.886 175.218 176.117 -0.022 0.000 1.304 99 I CA -0.112 61.164 61.300 -0.039 0.000 1.019 99 I CB 2.350 40.344 38.000 -0.010 0.000 1.282 99 I HN 0.682 nan 8.210 nan 0.000 0.432 100 S N 6.054 121.747 115.700 -0.013 0.000 2.733 100 S HA 0.577 5.042 4.470 -0.009 0.000 0.294 100 S C -0.676 173.932 174.600 0.012 0.000 1.149 100 S CA -0.455 57.743 58.200 -0.004 0.000 1.034 100 S CB 1.381 64.575 63.200 -0.011 0.000 1.015 100 S HN 0.463 nan 8.310 nan 0.000 0.486 101 M N 3.433 123.043 119.600 0.016 0.000 2.129 101 M HA 0.634 5.109 4.480 -0.009 0.000 0.348 101 M C -0.268 176.043 176.300 0.018 0.000 1.116 101 M CA -0.014 55.301 55.300 0.024 0.000 1.022 101 M CB 1.393 34.007 32.600 0.024 0.000 1.599 101 M HN 0.652 nan 8.290 nan 0.000 0.449 102 A N 4.243 127.077 122.820 0.022 0.000 2.343 102 A HA 0.552 4.866 4.320 -0.009 0.000 0.308 102 A C -0.320 177.275 177.584 0.018 0.000 1.092 102 A CA -0.858 51.190 52.037 0.017 0.000 0.751 102 A CB 0.661 19.671 19.000 0.015 0.000 1.203 102 A HN 0.958 nan 8.150 nan 0.000 0.452 103 N N 0.000 118.707 118.700 0.012 0.000 1.763 103 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 103 N CA 0.000 53.056 53.050 0.011 0.000 0.885 103 N CB 0.000 38.491 38.487 0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667