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 1rd9_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN 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 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 P HA 0.428 nan 4.420 nan 0.000 0.278 2 P C 0.256 177.557 177.300 0.002 0.000 1.238 2 P CA -0.453 62.650 63.100 0.004 0.000 0.794 2 P CB 0.925 32.633 31.700 0.013 0.000 0.955 3 Q N 0.744 120.542 119.800 -0.002 0.000 2.384 3 Q HA 0.086 4.429 4.340 0.004 0.000 0.207 3 Q C -0.057 175.940 176.000 -0.005 0.000 0.904 3 Q CA 0.393 56.194 55.803 -0.003 0.000 0.933 3 Q CB 0.178 28.913 28.738 -0.004 0.000 1.077 3 Q HN 0.697 nan 8.270 nan 0.000 0.522 4 N N -1.748 116.948 118.700 -0.006 0.000 2.927 4 N HA 0.145 4.887 4.740 0.004 0.000 0.248 4 N C -0.055 175.446 175.510 -0.014 0.000 1.443 4 N CA -0.649 52.394 53.050 -0.011 0.000 0.870 4 N CB 0.263 38.742 38.487 -0.012 0.000 1.444 4 N HN -0.107 nan 8.380 nan 0.000 0.519 5 I N -0.425 120.131 120.570 -0.023 0.000 2.361 5 I HA -0.208 3.964 4.170 0.004 0.000 0.251 5 I C 1.025 177.120 176.117 -0.035 0.000 1.133 5 I CA 1.518 62.797 61.300 -0.036 0.000 1.413 5 I CB -0.072 37.898 38.000 -0.051 0.000 1.073 5 I HN 0.733 nan 8.210 nan 0.000 0.424 6 T N 0.482 115.020 114.554 -0.027 0.000 2.737 6 T HA -0.151 4.201 4.350 0.004 0.000 0.265 6 T C 1.430 176.122 174.700 -0.014 0.000 1.038 6 T CA 1.628 63.714 62.100 -0.023 0.000 1.144 6 T CB -0.256 68.601 68.868 -0.019 0.000 0.866 6 T HN 0.382 nan 8.240 nan 0.000 0.434 7 D N 0.952 121.346 120.400 -0.010 0.000 2.144 7 D HA 0.007 4.650 4.640 0.004 0.000 0.200 7 D C 2.052 178.355 176.300 0.006 0.000 0.978 7 D CA 0.416 54.413 54.000 -0.006 0.000 0.833 7 D CB -0.462 40.333 40.800 -0.008 0.000 0.961 7 D HN 0.246 nan 8.370 nan 0.000 0.470 8 L N 0.150 121.383 121.223 0.016 0.000 2.017 8 L HA -0.198 4.145 4.340 0.004 0.000 0.208 8 L C 2.463 179.399 176.870 0.110 0.000 1.073 8 L CA 1.341 56.217 54.840 0.060 0.000 0.745 8 L CB -0.238 41.844 42.059 0.039 0.000 0.894 8 L HN 0.103 nan 8.230 nan 0.000 0.432 9 c N -0.129 118.487 118.600 0.028 0.000 2.413 9 c HA -0.124 4.448 4.570 0.004 0.000 0.277 9 c C 2.987 177.115 174.090 0.062 0.000 1.265 9 c CA 0.811 57.141 56.329 0.002 0.000 1.752 9 c CB -1.086 41.381 42.510 -0.072 0.000 1.998 9 c HN 0.686 nan 8.230 nan 0.000 0.489 10 A N -0.367 122.470 122.820 0.028 0.000 2.172 10 A HA -0.115 4.208 4.320 0.004 0.000 0.216 10 A C 1.897 179.458 177.584 -0.038 0.000 1.154 10 A CA 1.269 53.308 52.037 0.004 0.000 0.701 10 A CB -0.551 18.443 19.000 -0.010 0.000 0.789 10 A HN 0.796 nan 8.150 nan 0.000 0.465 11 E N -1.697 118.473 120.200 -0.051 0.000 2.427 11 E HA -0.025 4.328 4.350 0.004 0.000 0.196 11 E C -0.733 175.579 176.600 -0.480 0.000 1.028 11 E CA 0.257 56.500 56.400 -0.263 0.000 0.864 11 E CB 0.003 29.500 29.700 -0.339 0.000 0.813 11 E HN 0.771 nan 8.360 nan 0.000 0.514 12 Y N -0.489 119.753 120.300 -0.097 0.000 2.468 12 Y HA 0.283 4.836 4.550 0.004 0.000 0.342 12 Y C 0.152 176.027 175.900 -0.042 0.000 1.021 12 Y CA -0.937 57.134 58.100 -0.049 0.000 1.079 12 Y CB 1.048 39.530 38.460 0.036 0.000 1.226 12 Y HN -0.095 nan 8.280 nan 0.000 0.460 13 H N 0.880 120.101 119.070 0.250 0.000 2.615 13 H HA 0.165 4.723 4.556 0.004 0.000 0.363 13 H C -0.130 175.351 175.328 0.254 0.000 1.148 13 H CA 0.194 56.356 56.048 0.190 0.000 1.401 13 H CB 0.299 30.145 29.762 0.140 0.000 1.461 13 H HN 0.732 nan 8.280 nan 0.000 0.588 14 N N -0.423 118.470 118.700 0.323 0.000 2.747 14 N HA -0.193 4.549 4.740 0.004 0.000 0.249 14 N C -0.944 174.690 175.510 0.208 0.000 1.107 14 N CA 0.682 53.880 53.050 0.248 0.000 0.707 14 N CB -0.931 37.721 38.487 0.276 0.000 1.054 14 N HN 0.685 nan 8.380 nan 0.000 0.555 15 T N -2.399 112.215 114.554 0.100 0.000 2.930 15 T HA 0.685 5.038 4.350 0.004 0.000 0.290 15 T C -0.510 174.180 174.700 -0.018 0.000 1.052 15 T CA -0.832 61.230 62.100 -0.063 0.000 1.017 15 T CB 2.806 71.547 68.868 -0.212 0.000 1.137 15 T HN 0.316 nan 8.240 nan 0.000 0.511 16 Q N 0.359 120.140 119.800 -0.032 0.000 2.482 16 Q HA 0.598 4.940 4.340 0.004 0.000 0.286 16 Q C -1.690 174.350 176.000 0.067 0.000 1.007 16 Q CA -1.215 54.616 55.803 0.048 0.000 0.801 16 Q CB 1.510 30.328 28.738 0.133 0.000 1.455 16 Q HN 0.567 nan 8.270 nan 0.000 0.398 17 I N 2.355 122.967 120.570 0.070 0.000 2.365 17 I HA 0.311 4.483 4.170 0.004 0.000 0.291 17 I C -0.617 175.599 176.117 0.165 0.000 1.004 17 I CA -0.389 60.951 61.300 0.066 0.000 1.311 17 I CB 0.743 38.743 38.000 0.000 0.000 1.401 17 I HN 0.682 nan 8.210 nan 0.000 0.491 18 H N 3.316 122.350 119.070 -0.060 0.000 2.476 18 H HA 0.390 4.949 4.556 0.005 0.000 0.328 18 H C -0.299 174.959 175.328 -0.116 0.000 1.073 18 H CA -0.349 55.671 56.048 -0.047 0.000 1.229 18 H CB 1.362 31.115 29.762 -0.015 0.000 1.432 18 H HN 0.373 nan 8.280 nan 0.000 0.477 19 T N 5.623 120.156 114.554 -0.036 0.000 2.743 19 T HA 0.154 4.507 4.350 0.004 0.000 0.292 19 T C 0.880 175.520 174.700 -0.100 0.000 0.972 19 T CA -0.571 61.487 62.100 -0.069 0.000 0.967 19 T CB 0.617 69.452 68.868 -0.055 0.000 0.926 19 T HN 0.277 nan 8.240 nan 0.000 0.459 20 L N 2.211 123.337 121.223 -0.162 0.000 2.362 20 L HA 0.282 4.624 4.340 0.004 0.000 0.204 20 L C 1.086 177.892 176.870 -0.107 0.000 1.060 20 L CA 0.598 55.298 54.840 -0.233 0.000 0.827 20 L CB -1.053 40.652 42.059 -0.590 0.000 1.027 20 L HN 0.639 nan 8.230 nan 0.000 0.474 21 N N 2.159 120.819 118.700 -0.066 0.000 2.699 21 N HA -0.221 4.521 4.740 0.004 0.000 0.256 21 N C -0.351 175.183 175.510 0.040 0.000 0.993 21 N CA 1.042 54.088 53.050 -0.007 0.000 0.759 21 N CB -0.819 37.663 38.487 -0.008 0.000 0.906 21 N HN 0.457 nan 8.380 nan 0.000 0.541 22 D N -0.608 119.847 120.400 0.092 0.000 2.623 22 D HA 0.248 4.890 4.640 0.004 0.000 0.241 22 D C -0.666 175.827 176.300 0.321 0.000 1.241 22 D CA -0.685 53.431 54.000 0.194 0.000 0.788 22 D CB 1.125 42.070 40.800 0.242 0.000 1.413 22 D HN 0.195 nan 8.370 nan 0.000 0.429 23 K N 1.123 121.684 120.400 0.269 0.000 2.138 23 K HA 0.434 4.757 4.320 0.004 0.000 0.251 23 K C 0.106 176.868 176.600 0.270 0.000 1.015 23 K CA -0.552 55.875 56.287 0.234 0.000 0.917 23 K CB 0.765 33.333 32.500 0.112 0.000 1.021 23 K HN 0.380 nan 8.250 nan 0.000 0.485 24 I N 2.563 123.202 120.570 0.114 0.000 2.533 24 I HA -0.051 4.121 4.170 0.004 0.000 0.284 24 I C 0.899 177.092 176.117 0.126 0.000 1.109 24 I CA -0.183 61.036 61.300 -0.135 0.000 1.412 24 I CB 0.236 38.234 38.000 -0.004 0.000 1.396 24 I HN 0.687 nan 8.210 nan 0.000 0.543 25 F N 5.560 125.447 119.950 -0.106 0.000 2.187 25 F HA -0.039 4.490 4.527 0.004 0.000 0.295 25 F C 1.276 177.134 175.800 0.096 0.000 1.091 25 F CA 0.673 58.702 58.000 0.048 0.000 1.308 25 F CB 0.318 39.329 39.000 0.017 0.000 1.030 25 F HN 0.530 nan 8.300 nan 0.000 0.487 26 S N -1.519 114.167 115.700 -0.023 0.000 2.541 26 S HA 0.409 4.881 4.470 0.004 0.000 0.271 26 S C -1.606 172.792 174.600 -0.336 0.000 1.133 26 S CA -0.615 57.424 58.200 -0.268 0.000 0.876 26 S CB 1.582 64.710 63.200 -0.121 0.000 1.105 26 S HN 0.218 nan 8.310 nan 0.000 0.470 27 Y N 1.240 121.120 120.300 -0.698 0.000 2.338 27 Y HA 0.639 5.190 4.550 0.002 0.000 0.333 27 Y C -0.948 174.761 175.900 -0.318 0.000 0.968 27 Y CA -0.108 57.687 58.100 -0.510 0.000 1.123 27 Y CB 2.078 40.137 38.460 -0.669 0.000 1.165 27 Y HN 0.882 nan 8.280 nan 0.000 0.452 28 T N 6.562 120.651 114.554 -0.775 0.000 2.861 28 T HA 0.438 4.791 4.350 0.004 0.000 0.287 28 T C -1.325 172.985 174.700 -0.649 0.000 1.003 28 T CA -0.846 60.948 62.100 -0.510 0.000 0.977 28 T CB 1.404 70.101 68.868 -0.284 0.000 0.996 28 T HN 0.732 nan 8.240 nan 0.000 0.448 29 E N 0.677 120.667 120.200 -0.349 0.000 2.367 29 E HA 0.722 5.075 4.350 0.004 0.000 0.273 29 E C -1.315 175.233 176.600 -0.086 0.000 0.903 29 E CA -0.948 55.328 56.400 -0.207 0.000 0.764 29 E CB 2.068 31.725 29.700 -0.070 0.000 1.252 29 E HN 0.423 nan 8.360 nan 0.000 0.446 30 S N 1.563 117.228 115.700 -0.057 0.000 2.536 30 S HA 0.399 4.872 4.470 0.004 0.000 0.287 30 S C -0.197 174.396 174.600 -0.012 0.000 1.101 30 S CA -0.822 57.358 58.200 -0.033 0.000 0.950 30 S CB 1.002 64.180 63.200 -0.038 0.000 1.056 30 S HN 0.639 nan 8.310 nan 0.000 0.481 31 L N 2.608 123.828 121.223 -0.005 0.000 2.808 31 L HA 0.734 5.076 4.340 0.004 0.000 0.246 31 L C 0.732 177.601 176.870 -0.001 0.000 1.153 31 L CA -0.287 54.553 54.840 0.001 0.000 0.956 31 L CB -0.446 41.616 42.059 0.005 0.000 1.270 31 L HN 0.565 nan 8.230 nan 0.000 0.528 32 A N 0.831 123.648 122.820 -0.005 0.000 2.445 32 A HA 0.564 4.886 4.320 0.004 0.000 0.242 32 A C 0.972 178.554 177.584 -0.003 0.000 1.075 32 A CA 0.217 52.251 52.037 -0.005 0.000 0.777 32 A CB -0.295 18.700 19.000 -0.008 0.000 1.013 32 A HN 0.432 nan 8.150 nan 0.000 0.493 33 G N 0.320 109.119 108.800 -0.002 0.000 2.340 33 G HA2 0.384 4.347 3.960 0.004 0.000 0.245 33 G HA3 0.384 4.347 3.960 0.004 0.000 0.245 33 G C 0.495 175.395 174.900 -0.001 0.000 1.294 33 G CA 0.293 45.393 45.100 -0.000 0.000 0.896 33 G HN 0.999 nan 8.290 nan 0.000 0.522 34 K N -0.039 120.362 120.400 0.001 0.000 3.500 34 K HA -0.150 4.172 4.320 0.004 0.000 0.313 34 K C 0.822 177.422 176.600 0.001 0.000 1.338 34 K CA 1.176 57.464 56.287 0.001 0.000 0.963 34 K CB -0.462 32.037 32.500 -0.001 0.000 1.267 34 K HN 0.437 nan 8.250 nan 0.000 0.448 35 R N 0.854 121.353 120.500 -0.001 0.000 2.734 35 R HA 0.103 4.445 4.340 0.004 0.000 0.395 35 R C -1.072 175.226 176.300 -0.004 0.000 1.096 35 R CA -0.174 55.924 56.100 -0.003 0.000 1.071 35 R CB 0.627 30.921 30.300 -0.010 0.000 1.348 35 R HN 0.168 nan 8.270 nan 0.000 0.600 36 E N 2.400 122.602 120.200 0.003 0.000 1.814 36 E HA 0.174 4.527 4.350 0.004 0.000 0.264 36 E C 0.557 177.161 176.600 0.007 0.000 1.179 36 E CA 0.135 56.538 56.400 0.004 0.000 0.972 36 E CB 0.291 29.997 29.700 0.010 0.000 1.077 36 E HN 0.294 nan 8.360 nan 0.000 0.417 37 M N -0.652 118.944 119.600 -0.007 0.000 2.683 37 M HA 0.865 5.347 4.480 0.004 0.000 0.274 37 M C -1.532 174.740 176.300 -0.048 0.000 1.272 37 M CA -1.240 54.054 55.300 -0.009 0.000 0.833 37 M CB 1.903 34.500 32.600 -0.004 0.000 1.708 37 M HN 0.145 nan 8.290 nan 0.000 0.463 38 A N 1.450 124.236 122.820 -0.057 0.000 2.413 38 A HA 0.942 5.264 4.320 0.004 0.000 0.307 38 A C -1.275 176.227 177.584 -0.137 0.000 1.087 38 A CA -0.844 51.092 52.037 -0.169 0.000 0.750 38 A CB 1.444 20.360 19.000 -0.141 0.000 1.296 38 A HN 0.839 nan 8.150 nan 0.000 0.423 39 I N 2.171 122.600 120.570 -0.235 0.000 2.533 39 I HA 0.472 4.644 4.170 0.004 0.000 0.290 39 I C -0.587 175.426 176.117 -0.173 0.000 1.056 39 I CA -0.489 60.732 61.300 -0.133 0.000 1.057 39 I CB 1.895 39.826 38.000 -0.114 0.000 1.240 39 I HN 0.730 nan 8.210 nan 0.000 0.423 40 I N 2.287 122.844 120.570 -0.022 0.000 2.740 40 I HA 0.855 5.028 4.170 0.004 0.000 0.303 40 I C -0.252 175.884 176.117 0.032 0.000 1.044 40 I CA -0.359 60.930 61.300 -0.018 0.000 1.064 40 I CB 2.377 40.404 38.000 0.045 0.000 1.249 40 I HN 0.606 nan 8.210 nan 0.000 0.433 41 T N 0.436 114.961 114.554 -0.048 0.000 2.901 41 T HA 0.709 5.061 4.350 0.004 0.000 0.293 41 T C -0.939 173.673 174.700 -0.147 0.000 1.084 41 T CA -0.541 61.575 62.100 0.026 0.000 1.008 41 T CB 1.712 70.635 68.868 0.093 0.000 1.170 41 T HN 0.471 nan 8.240 nan 0.000 0.509 42 F N 0.370 120.439 119.950 0.197 0.000 2.575 42 F HA 0.597 5.126 4.527 0.004 0.000 0.330 42 F C 1.706 177.503 175.800 -0.006 0.000 1.056 42 F CA -1.359 56.754 58.000 0.188 0.000 0.964 42 F CB 2.116 41.236 39.000 0.200 0.000 1.258 42 F HN 0.705 nan 8.300 nan 0.000 0.484 43 K N 0.771 121.245 120.400 0.124 0.000 2.211 43 K HA -0.191 4.131 4.320 0.004 0.000 0.204 43 K C 1.265 177.788 176.600 -0.129 0.000 1.047 43 K CA 1.735 57.896 56.287 -0.209 0.000 0.935 43 K CB -0.152 32.334 32.500 -0.024 0.000 0.728 43 K HN 0.715 nan 8.250 nan 0.000 0.452 44 N N -0.504 118.211 118.700 0.025 0.000 2.521 44 N HA -0.021 4.721 4.740 0.004 0.000 0.188 44 N C 1.002 176.504 175.510 -0.014 0.000 1.146 44 N CA 1.141 54.195 53.050 0.007 0.000 0.893 44 N CB 0.355 38.867 38.487 0.041 0.000 0.975 44 N HN 0.345 nan 8.380 nan 0.000 0.451 45 G N -1.361 107.421 108.800 -0.031 0.000 2.232 45 G HA2 -0.180 3.783 3.960 0.004 0.000 0.226 45 G HA3 -0.180 3.783 3.960 0.004 0.000 0.226 45 G C 0.226 175.103 174.900 -0.038 0.000 0.996 45 G CA 0.063 45.130 45.100 -0.055 0.000 0.626 45 G HN 0.792 nan 8.290 nan 0.000 0.509 46 A N 0.488 123.324 122.820 0.026 0.000 2.477 46 A HA 0.615 4.937 4.320 0.004 0.000 0.246 46 A C 0.508 177.998 177.584 -0.158 0.000 1.078 46 A CA 1.557 53.547 52.037 -0.078 0.000 0.770 46 A CB 0.306 19.370 19.000 0.107 0.000 1.011 46 A HN 0.839 nan 8.150 nan 0.000 0.494 47 T N 2.372 116.606 114.554 -0.533 0.000 2.861 47 T HA 0.662 5.014 4.350 0.004 0.000 0.287 47 T C -1.037 173.186 174.700 -0.795 0.000 1.003 47 T CA 0.042 61.893 62.100 -0.415 0.000 0.977 47 T CB 0.539 69.269 68.868 -0.230 0.000 0.996 47 T HN 0.391 nan 8.240 nan 0.000 0.448 48 F N 1.564 121.563 119.950 0.082 0.000 2.588 48 F HA 0.571 5.100 4.527 0.003 0.000 0.314 48 F C 0.074 175.907 175.800 0.054 0.000 1.069 48 F CA -1.142 56.905 58.000 0.079 0.000 0.931 48 F CB 2.016 41.085 39.000 0.116 0.000 1.260 48 F HN 0.475 nan 8.300 nan 0.000 0.465 49 Q N 0.272 120.220 119.800 0.248 0.000 2.348 49 Q HA 0.818 5.160 4.340 0.004 0.000 0.271 49 Q C -1.879 174.218 176.000 0.162 0.000 1.067 49 Q CA -1.117 54.774 55.803 0.148 0.000 0.839 49 Q CB 2.458 31.258 28.738 0.103 0.000 1.354 49 Q HN 0.439 nan 8.270 nan 0.000 0.447 50 V N 2.260 122.240 119.914 0.109 0.000 2.364 50 V HA 0.180 4.302 4.120 0.004 0.000 0.272 50 V C 0.016 176.167 176.094 0.094 0.000 1.036 50 V CA -0.507 61.858 62.300 0.108 0.000 0.880 50 V CB 0.842 32.713 31.823 0.080 0.000 0.991 50 V HN 0.785 nan 8.190 nan 0.000 0.460 51 E N 2.628 122.906 120.200 0.130 0.000 2.404 51 E HA 0.188 4.541 4.350 0.004 0.000 0.261 51 E C -0.376 176.293 176.600 0.117 0.000 1.074 51 E CA -0.434 56.042 56.400 0.126 0.000 0.917 51 E CB 1.200 31.000 29.700 0.166 0.000 0.965 51 E HN 0.482 nan 8.360 nan 0.000 0.433 52 V N 4.494 124.463 119.914 0.091 0.000 2.617 52 V HA -0.015 4.108 4.120 0.004 0.000 0.304 52 V C -1.992 174.197 176.094 0.158 0.000 1.040 52 V CA -1.030 61.318 62.300 0.080 0.000 1.149 52 V CB -0.073 31.777 31.823 0.044 0.000 0.914 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.320 nan 4.420 nan 0.000 0.264 53 P C 0.236 177.660 177.300 0.207 0.000 1.193 53 P CA 0.563 63.794 63.100 0.217 0.000 0.763 53 P CB 0.643 32.383 31.700 0.067 0.000 0.810 54 G N 0.482 109.442 108.800 0.267 0.000 2.870 54 G HA2 0.368 4.330 3.960 0.004 0.000 0.299 54 G HA3 0.368 4.330 3.960 0.004 0.000 0.299 54 G C 0.724 175.599 174.900 -0.042 0.000 1.324 54 G CA -0.131 44.979 45.100 0.016 0.000 0.808 54 G HN 0.331 nan 8.290 nan 0.000 0.535 55 S N -0.444 115.207 115.700 -0.081 0.000 2.474 55 S HA -0.154 4.318 4.470 0.004 0.000 0.235 55 S C 1.901 176.426 174.600 -0.124 0.000 0.997 55 S CA 1.756 59.913 58.200 -0.072 0.000 0.949 55 S CB -0.158 63.006 63.200 -0.060 0.000 0.766 55 S HN 0.701 nan 8.310 nan 0.000 0.517 56 Q N 1.217 120.863 119.800 -0.257 0.000 2.369 56 Q HA -0.034 4.308 4.340 0.004 0.000 0.206 56 Q C -0.301 175.517 176.000 -0.304 0.000 0.963 56 Q CA 0.880 56.487 55.803 -0.328 0.000 0.894 56 Q CB -0.772 27.687 28.738 -0.465 0.000 0.965 56 Q HN 0.792 nan 8.270 nan 0.000 0.475 57 H N 1.236 120.254 119.070 -0.087 0.000 2.467 57 H HA 0.458 5.016 4.556 0.003 0.000 0.331 57 H C 0.290 175.603 175.328 -0.025 0.000 1.120 57 H CA -0.865 55.146 56.048 -0.062 0.000 1.270 57 H CB 1.342 31.074 29.762 -0.050 0.000 1.466 57 H HN 0.247 nan 8.280 nan 0.000 0.504 58 I N -1.039 119.610 120.570 0.131 0.000 2.834 58 I HA 0.208 4.380 4.170 0.004 0.000 0.305 58 I C 0.650 176.809 176.117 0.071 0.000 1.008 58 I CA -0.495 60.854 61.300 0.082 0.000 1.273 58 I CB 1.168 39.212 38.000 0.073 0.000 1.432 58 I HN 0.571 nan 8.210 nan 0.000 0.557 59 D N 1.452 121.882 120.400 0.049 0.000 2.144 59 D HA -0.201 4.442 4.640 0.004 0.000 0.199 59 D C 2.162 178.478 176.300 0.028 0.000 0.984 59 D CA 2.068 56.089 54.000 0.035 0.000 0.834 59 D CB 0.210 41.026 40.800 0.027 0.000 0.955 59 D HN 0.787 nan 8.370 nan 0.000 0.465 60 S N -0.531 115.190 115.700 0.034 0.000 2.440 60 S HA -0.226 4.246 4.470 0.004 0.000 0.238 60 S C 1.787 176.400 174.600 0.022 0.000 1.010 60 S CA 0.755 58.973 58.200 0.030 0.000 0.972 60 S CB -0.414 62.810 63.200 0.039 0.000 0.774 60 S HN 0.383 nan 8.310 nan 0.000 0.501 61 Q N 0.910 120.723 119.800 0.022 0.000 2.311 61 Q HA 0.079 4.422 4.340 0.004 0.000 0.203 61 Q C 2.038 177.998 176.000 -0.067 0.000 0.954 61 Q CA 0.689 56.484 55.803 -0.013 0.000 0.885 61 Q CB -0.148 28.582 28.738 -0.013 0.000 0.963 61 Q HN 0.622 nan 8.270 nan 0.000 0.471 62 K N 1.151 121.522 120.400 -0.048 0.000 2.020 62 K HA -0.179 4.144 4.320 0.004 0.000 0.212 62 K C 1.944 178.520 176.600 -0.041 0.000 1.050 62 K CA 1.296 57.549 56.287 -0.056 0.000 0.929 62 K CB -0.043 32.445 32.500 -0.020 0.000 0.714 62 K HN 0.069 nan 8.250 nan 0.000 0.443 63 K N 0.237 120.626 120.400 -0.019 0.000 2.097 63 K HA -0.084 4.238 4.320 0.004 0.000 0.205 63 K C 2.158 178.751 176.600 -0.012 0.000 1.050 63 K CA 1.073 57.354 56.287 -0.010 0.000 0.938 63 K CB -0.067 32.432 32.500 -0.001 0.000 0.718 63 K HN 0.150 nan 8.250 nan 0.000 0.442 64 A N 1.218 124.029 122.820 -0.016 0.000 1.930 64 A HA -0.114 4.208 4.320 0.004 0.000 0.217 64 A C 2.038 179.609 177.584 -0.020 0.000 1.175 64 A CA 1.104 53.134 52.037 -0.012 0.000 0.627 64 A CB -0.456 18.542 19.000 -0.003 0.000 0.815 64 A HN 0.160 nan 8.150 nan 0.000 0.443 65 I N -0.230 120.308 120.570 -0.053 0.000 2.226 65 I HA -0.220 3.952 4.170 0.004 0.000 0.245 65 I C 2.403 178.510 176.117 -0.017 0.000 1.100 65 I CA 1.230 62.495 61.300 -0.058 0.000 1.374 65 I CB -0.287 37.628 38.000 -0.141 0.000 1.057 65 I HN 0.260 nan 8.210 nan 0.000 0.413 66 E N 0.558 120.748 120.200 -0.015 0.000 2.077 66 E HA -0.249 4.103 4.350 0.004 0.000 0.193 66 E C 2.154 178.762 176.600 0.013 0.000 0.989 66 E CA 1.062 57.464 56.400 0.004 0.000 0.800 66 E CB -0.454 29.247 29.700 0.002 0.000 0.746 66 E HN 0.442 nan 8.360 nan 0.000 0.452 67 R N 0.190 120.695 120.500 0.007 0.000 2.081 67 R HA -0.131 4.211 4.340 0.004 0.000 0.235 67 R C 2.323 178.635 176.300 0.020 0.000 1.131 67 R CA 1.593 57.699 56.100 0.011 0.000 0.960 67 R CB -0.190 30.114 30.300 0.006 0.000 0.856 67 R HN 0.074 nan 8.270 nan 0.000 0.436 68 M N 1.257 120.870 119.600 0.023 0.000 2.086 68 M HA -0.140 4.342 4.480 0.004 0.000 0.261 68 M C 1.642 177.981 176.300 0.066 0.000 1.067 68 M CA 1.866 57.189 55.300 0.037 0.000 1.116 68 M CB -0.013 32.608 32.600 0.035 0.000 1.348 68 M HN 0.011 nan 8.290 nan 0.000 0.407 69 K N -0.196 120.249 120.400 0.075 0.000 2.097 69 K HA -0.158 4.165 4.320 0.004 0.000 0.206 69 K C 1.608 178.270 176.600 0.102 0.000 1.049 69 K CA 1.484 57.848 56.287 0.128 0.000 0.933 69 K CB -0.392 32.180 32.500 0.121 0.000 0.717 69 K HN 0.390 nan 8.250 nan 0.000 0.442 70 D N 0.240 120.669 120.400 0.049 0.000 2.097 70 D HA -0.123 4.520 4.640 0.004 0.000 0.195 70 D C 1.878 178.175 176.300 -0.005 0.000 0.989 70 D CA 1.369 55.375 54.000 0.011 0.000 0.827 70 D CB -0.454 40.349 40.800 0.006 0.000 0.966 70 D HN 0.115 nan 8.370 nan 0.000 0.456 71 T N 1.105 115.669 114.554 0.016 0.000 2.746 71 T HA -0.055 4.298 4.350 0.004 0.000 0.267 71 T C 2.212 176.925 174.700 0.022 0.000 1.039 71 T CA 0.565 62.674 62.100 0.015 0.000 1.142 71 T CB -0.245 68.637 68.868 0.024 0.000 0.866 71 T HN 0.113 nan 8.240 nan 0.000 0.444 72 L N 0.474 121.734 121.223 0.062 0.000 2.056 72 L HA -0.056 4.286 4.340 0.004 0.000 0.207 72 L C 2.847 179.693 176.870 -0.040 0.000 1.078 72 L CA 1.316 56.221 54.840 0.108 0.000 0.749 72 L CB -0.537 41.673 42.059 0.252 0.000 0.901 72 L HN 0.170 nan 8.230 nan 0.000 0.433 73 R N 0.540 120.875 120.500 -0.275 0.000 2.080 73 R HA -0.229 4.113 4.340 0.004 0.000 0.236 73 R C 2.321 178.475 176.300 -0.243 0.000 1.137 73 R CA 1.976 57.692 56.100 -0.641 0.000 0.943 73 R CB -0.329 29.633 30.300 -0.562 0.000 0.846 73 R HN 0.202 nan 8.270 nan 0.000 0.431 74 I N 0.932 121.424 120.570 -0.129 0.000 2.394 74 I HA -0.095 4.077 4.170 0.004 0.000 0.251 74 I C 2.072 178.159 176.117 -0.050 0.000 1.136 74 I CA 1.407 62.661 61.300 -0.076 0.000 1.425 74 I CB -0.233 37.735 38.000 -0.053 0.000 1.079 74 I HN 0.316 nan 8.210 nan 0.000 0.425 75 A N -0.199 122.611 122.820 -0.018 0.000 1.883 75 A HA -0.303 4.019 4.320 0.004 0.000 0.217 75 A C 2.380 179.968 177.584 0.007 0.000 1.186 75 A CA 2.068 54.112 52.037 0.011 0.000 0.624 75 A CB -1.383 17.650 19.000 0.055 0.000 0.822 75 A HN 0.604 nan 8.150 nan 0.000 0.444 76 Y N 0.532 120.783 120.300 -0.082 0.000 2.097 76 Y HA -0.176 4.377 4.550 0.004 0.000 0.282 76 Y C 1.931 177.779 175.900 -0.086 0.000 1.152 76 Y CA 1.998 60.048 58.100 -0.083 0.000 1.136 76 Y CB -0.406 37.990 38.460 -0.108 0.000 0.975 76 Y HN 0.202 nan 8.280 nan 0.000 0.498 77 L N -0.320 120.766 121.223 -0.230 0.000 2.201 77 L HA -0.152 4.191 4.340 0.004 0.000 0.212 77 L C 2.257 178.985 176.870 -0.236 0.000 1.105 77 L CA 1.760 56.436 54.840 -0.273 0.000 0.775 77 L CB -0.767 41.230 42.059 -0.104 0.000 0.913 77 L HN 0.419 nan 8.230 nan 0.000 0.440 78 T N -4.605 109.849 114.554 -0.166 0.000 3.107 78 T HA 0.058 4.411 4.350 0.004 0.000 0.249 78 T C 0.657 175.286 174.700 -0.118 0.000 1.096 78 T CA -0.122 61.908 62.100 -0.117 0.000 1.012 78 T CB -0.020 68.806 68.868 -0.069 0.000 0.977 78 T HN 0.378 nan 8.240 nan 0.000 0.527 79 E N 0.339 120.438 120.200 -0.168 0.000 2.586 79 E HA -0.170 4.182 4.350 0.004 0.000 0.259 79 E C 0.218 176.796 176.600 -0.037 0.000 1.107 79 E CA 0.045 56.372 56.400 -0.121 0.000 0.754 79 E CB -2.117 27.515 29.700 -0.114 0.000 1.335 79 E HN 0.839 nan 8.360 nan 0.000 0.411 80 A N 1.494 124.302 122.820 -0.019 0.000 2.477 80 A HA 0.180 4.502 4.320 0.004 0.000 0.246 80 A C 0.491 178.110 177.584 0.058 0.000 1.078 80 A CA 0.103 52.150 52.037 0.015 0.000 0.770 80 A CB 0.496 19.505 19.000 0.014 0.000 1.011 80 A HN 0.228 nan 8.150 nan 0.000 0.494 81 K N 2.696 123.131 120.400 0.059 0.000 2.379 81 K HA 0.311 4.633 4.320 0.004 0.000 0.284 81 K C -0.752 175.904 176.600 0.093 0.000 1.044 81 K CA -0.201 56.137 56.287 0.086 0.000 0.974 81 K CB 0.281 32.816 32.500 0.058 0.000 0.962 81 K HN 0.433 nan 8.250 nan 0.000 0.474 82 V N 5.211 125.215 119.914 0.150 0.000 2.432 82 V HA 0.011 4.133 4.120 0.004 0.000 0.271 82 V C 1.364 177.477 176.094 0.032 0.000 1.046 82 V CA -0.100 62.271 62.300 0.118 0.000 0.945 82 V CB 1.137 33.105 31.823 0.242 0.000 0.992 82 V HN 0.962 nan 8.190 nan 0.000 0.471 83 E N 4.700 124.900 120.200 0.000 0.000 2.011 83 E HA 0.032 4.384 4.350 0.004 0.000 0.191 83 E C 0.316 176.876 176.600 -0.065 0.000 0.980 83 E CA 0.804 57.188 56.400 -0.026 0.000 0.814 83 E CB 0.388 30.077 29.700 -0.019 0.000 0.775 83 E HN 0.649 nan 8.360 nan 0.000 0.454 84 K N 0.037 120.395 120.400 -0.071 0.000 2.435 84 K HA 0.506 4.829 4.320 0.004 0.000 0.251 84 K C -1.159 175.362 176.600 -0.133 0.000 0.954 84 K CA -0.582 55.647 56.287 -0.097 0.000 0.820 84 K CB 2.321 34.780 32.500 -0.069 0.000 1.292 84 K HN 0.036 nan 8.250 nan 0.000 0.436 85 L N 1.252 122.361 121.223 -0.191 0.000 2.365 85 L HA 0.472 4.814 4.340 0.004 0.000 0.273 85 L C -0.715 176.032 176.870 -0.205 0.000 1.000 85 L CA -1.044 53.643 54.840 -0.255 0.000 0.819 85 L CB 1.894 43.649 42.059 -0.506 0.000 1.284 85 L HN 0.681 nan 8.230 nan 0.000 0.418 86 c N 4.965 123.437 118.600 -0.213 0.000 2.307 86 c HA 0.789 5.361 4.570 0.004 0.000 0.340 86 c C 0.098 173.987 174.090 -0.334 0.000 1.275 86 c CA -0.382 55.802 56.329 -0.243 0.000 1.811 86 c CB 0.074 42.422 42.510 -0.270 0.000 2.372 86 c HN 0.626 nan 8.230 nan 0.000 0.531 87 V N 4.218 123.945 119.914 -0.312 0.000 3.007 87 V HA 0.671 4.793 4.120 0.004 0.000 0.311 87 V C -0.869 175.033 176.094 -0.321 0.000 1.120 87 V CA -0.924 61.213 62.300 -0.271 0.000 0.980 87 V CB 1.624 33.398 31.823 -0.083 0.000 1.033 87 V HN 0.930 nan 8.190 nan 0.000 0.429 88 W N 3.723 124.976 121.300 -0.079 0.000 2.345 88 W HA 0.323 4.985 4.660 0.004 0.000 0.308 88 W C 0.508 176.880 176.519 -0.245 0.000 1.273 88 W CA -0.110 57.175 57.345 -0.099 0.000 1.243 88 W CB 1.171 30.602 29.460 -0.049 0.000 1.260 88 W HN 0.996 nan 8.180 nan 0.000 0.509 89 N N 1.799 120.392 118.700 -0.179 0.000 2.295 89 N HA -0.129 4.614 4.740 0.004 0.000 0.221 89 N C 0.225 175.642 175.510 -0.155 0.000 1.129 89 N CA -0.066 52.608 53.050 -0.626 0.000 0.836 89 N CB -0.641 37.448 38.487 -0.663 0.000 1.040 89 N HN 0.283 nan 8.380 nan 0.000 0.494 90 N N 0.100 118.809 118.700 0.015 0.000 2.251 90 N HA 0.067 4.809 4.740 0.004 0.000 0.217 90 N C -0.559 174.987 175.510 0.060 0.000 1.124 90 N CA -0.047 53.037 53.050 0.055 0.000 0.843 90 N CB 0.394 38.919 38.487 0.063 0.000 1.024 90 N HN -0.020 nan 8.380 nan 0.000 0.501 91 K N -0.421 120.034 120.400 0.092 0.000 2.482 91 K HA 0.474 4.796 4.320 0.004 0.000 0.257 91 K C -1.052 175.663 176.600 0.192 0.000 0.969 91 K CA -0.401 55.952 56.287 0.110 0.000 0.842 91 K CB 1.948 34.510 32.500 0.103 0.000 1.359 91 K HN -0.086 nan 8.250 nan 0.000 0.441 92 T N 2.908 117.542 114.554 0.135 0.000 2.881 92 T HA 0.412 4.764 4.350 0.004 0.000 0.291 92 T C -2.429 172.310 174.700 0.064 0.000 0.990 92 T CA -1.254 60.915 62.100 0.115 0.000 0.976 92 T CB 1.632 70.542 68.868 0.070 0.000 0.970 92 T HN 0.280 nan 8.240 nan 0.000 0.438 93 P HA 0.184 nan 4.420 nan 0.000 0.269 93 P C -0.182 177.236 177.300 0.195 0.000 1.217 93 P CA -0.400 62.723 63.100 0.037 0.000 0.783 93 P CB 0.303 31.990 31.700 -0.022 0.000 0.898 94 H N -0.379 118.723 119.070 0.053 0.000 3.064 94 H HA 0.240 4.798 4.556 0.004 0.000 0.329 94 H C 0.417 175.890 175.328 0.242 0.000 1.020 94 H CA 0.077 56.221 56.048 0.159 0.000 1.402 94 H CB -0.330 29.534 29.762 0.170 0.000 1.379 94 H HN 0.409 nan 8.280 nan 0.000 0.594 95 A N 5.041 128.065 122.820 0.340 0.000 2.274 95 A HA 0.382 4.704 4.320 0.004 0.000 0.309 95 A C 0.292 178.073 177.584 0.329 0.000 1.226 95 A CA -0.723 51.520 52.037 0.344 0.000 0.853 95 A CB 0.086 19.304 19.000 0.364 0.000 1.146 95 A HN 0.708 nan 8.150 nan 0.000 0.518 96 I N 2.506 123.214 120.570 0.230 0.000 2.598 96 I HA 0.124 4.296 4.170 0.004 0.000 0.284 96 I C 1.321 177.476 176.117 0.062 0.000 1.140 96 I CA 0.239 61.582 61.300 0.071 0.000 1.420 96 I CB 1.332 39.361 38.000 0.049 0.000 1.387 96 I HN 0.793 nan 8.210 nan 0.000 0.553 97 A N 5.422 128.082 122.820 -0.267 0.000 2.035 97 A HA 0.712 5.034 4.320 0.004 0.000 0.208 97 A C 0.803 178.215 177.584 -0.287 0.000 1.206 97 A CA 0.723 52.462 52.037 -0.497 0.000 0.773 97 A CB 0.302 18.468 19.000 -1.390 0.000 0.878 97 A HN 0.763 nan 8.150 nan 0.000 0.469 98 A N -1.086 121.589 122.820 -0.241 0.000 2.610 98 A HA 0.686 5.008 4.320 0.004 0.000 0.291 98 A C -1.394 176.114 177.584 -0.126 0.000 1.086 98 A CA -0.235 51.710 52.037 -0.153 0.000 0.677 98 A CB 0.653 19.559 19.000 -0.156 0.000 1.278 98 A HN 0.711 nan 8.150 nan 0.000 0.414 99 I N 0.878 121.401 120.570 -0.079 0.000 2.686 99 I HA 0.675 4.848 4.170 0.004 0.000 0.295 99 I C -0.440 175.652 176.117 -0.041 0.000 1.114 99 I CA -0.315 60.949 61.300 -0.060 0.000 1.038 99 I CB 2.277 40.264 38.000 -0.023 0.000 1.238 99 I HN 0.908 nan 8.210 nan 0.000 0.420 100 S N 7.188 122.865 115.700 -0.039 0.000 2.513 100 S HA 0.745 5.217 4.470 0.004 0.000 0.299 100 S C -0.837 173.758 174.600 -0.008 0.000 1.087 100 S CA -0.878 57.308 58.200 -0.024 0.000 1.012 100 S CB 1.885 65.067 63.200 -0.029 0.000 1.044 100 S HN 0.619 nan 8.310 nan 0.000 0.485 101 M N 2.345 121.945 119.600 0.001 0.000 2.321 101 M HA 0.766 5.248 4.480 0.004 0.000 0.315 101 M C -0.619 175.685 176.300 0.007 0.000 1.052 101 M CA -0.536 54.771 55.300 0.013 0.000 0.936 101 M CB 2.292 34.904 32.600 0.020 0.000 1.639 101 M HN 1.001 nan 8.290 nan 0.000 0.433 102 A N 2.218 125.043 122.820 0.009 0.000 2.589 102 A HA 0.666 4.988 4.320 0.004 0.000 0.296 102 A C -0.915 176.675 177.584 0.010 0.000 1.062 102 A CA -1.043 50.998 52.037 0.005 0.000 0.686 102 A CB 1.148 20.148 19.000 -0.000 0.000 1.282 102 A HN 0.934 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.742 4.740 0.004 0.000 0.220 103 N CA 0.000 53.056 53.050 0.009 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667