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 1z1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.757 120.568 119.800 0.018 0.000 2.348 2 Q HA 0.668 4.976 4.340 -0.054 0.000 0.265 2 Q C -1.179 174.839 176.000 0.029 0.000 0.998 2 Q CA -0.591 55.225 55.803 0.021 0.000 0.831 2 Q CB 0.897 29.653 28.738 0.030 0.000 1.251 2 Q HN 0.369 nan 8.270 nan 0.000 0.456 3 I N 3.937 124.520 120.570 0.022 0.000 2.362 3 I HA 0.304 4.441 4.170 -0.054 0.000 0.289 3 I C 0.340 176.474 176.117 0.027 0.000 0.994 3 I CA -0.731 60.585 61.300 0.027 0.000 1.158 3 I CB 1.859 39.864 38.000 0.008 0.000 1.315 3 I HN 0.680 nan 8.210 nan 0.000 0.451 4 T N 3.604 118.195 114.554 0.062 0.000 2.874 4 T HA 0.514 4.831 4.350 -0.054 0.000 0.281 4 T C 0.412 175.097 174.700 -0.024 0.000 0.994 4 T CA -0.707 61.425 62.100 0.054 0.000 1.015 4 T CB 1.444 70.464 68.868 0.253 0.000 1.028 4 T HN 0.461 nan 8.240 nan 0.000 0.523 5 L N 0.077 121.166 121.223 -0.222 0.000 2.872 5 L HA 0.324 4.632 4.340 -0.054 0.000 0.245 5 L C 0.874 177.573 176.870 -0.286 0.000 1.211 5 L CA -0.562 54.133 54.840 -0.241 0.000 1.013 5 L CB -0.338 41.561 42.059 -0.267 0.000 1.326 5 L HN 0.757 nan 8.230 nan 0.000 0.525 6 W N 1.172 122.466 121.300 -0.011 0.000 2.519 6 W HA 0.003 4.632 4.660 -0.052 0.000 0.266 6 W C 1.439 177.952 176.519 -0.011 0.000 1.253 6 W CA 0.473 57.811 57.345 -0.011 0.000 1.274 6 W CB -0.132 29.324 29.460 -0.008 0.000 1.114 6 W HN 0.040 nan 8.180 nan 0.000 0.596 7 K N 0.856 121.350 120.400 0.157 0.000 2.395 7 K HA 0.565 4.852 4.320 -0.054 0.000 0.247 7 K C -0.203 176.418 176.600 0.034 0.000 0.973 7 K CA -1.137 55.204 56.287 0.091 0.000 0.828 7 K CB 0.571 33.127 32.500 0.094 0.000 1.272 7 K HN -0.034 nan 8.250 nan 0.000 0.439 8 R N 2.246 122.757 120.500 0.018 0.000 2.538 8 R HA 0.086 4.394 4.340 -0.054 0.000 0.282 8 R C -1.878 174.423 176.300 0.002 0.000 1.009 8 R CA -1.180 54.919 56.100 -0.001 0.000 1.063 8 R CB 0.412 30.710 30.300 -0.002 0.000 0.945 8 R HN 0.508 nan 8.270 nan 0.000 0.414 9 P HA 0.052 nan 4.420 nan 0.000 0.244 9 P C -0.705 176.592 177.300 -0.005 0.000 1.769 9 P CA 0.265 63.361 63.100 -0.006 0.000 1.102 9 P CB 0.111 31.800 31.700 -0.018 0.000 1.937 10 L N 3.145 124.369 121.223 0.002 0.000 2.307 10 L HA 0.544 4.852 4.340 -0.054 0.000 0.282 10 L C 0.772 177.645 176.870 0.005 0.000 1.051 10 L CA -0.788 54.053 54.840 0.001 0.000 0.804 10 L CB 1.751 43.812 42.059 0.003 0.000 1.197 10 L HN 0.128 nan 8.230 nan 0.000 0.431 11 V N -0.892 119.024 119.914 0.004 0.000 3.159 11 V HA 0.596 4.684 4.120 -0.054 0.000 0.308 11 V C -0.307 175.792 176.094 0.008 0.000 1.190 11 V CA -0.651 61.654 62.300 0.009 0.000 1.037 11 V CB 1.970 33.799 31.823 0.010 0.000 1.060 11 V HN 0.619 nan 8.190 nan 0.000 0.437 12 T N 3.968 118.529 114.554 0.012 0.000 2.806 12 T HA 0.717 5.034 4.350 -0.054 0.000 0.290 12 T C -0.024 174.684 174.700 0.013 0.000 0.966 12 T CA 0.065 62.171 62.100 0.010 0.000 1.060 12 T CB 0.581 69.455 68.868 0.010 0.000 0.927 12 T HN 0.964 nan 8.240 nan 0.000 0.485 13 I N 0.202 120.775 120.570 0.006 0.000 2.957 13 I HA 0.817 4.955 4.170 -0.054 0.000 0.310 13 I C -0.556 175.562 176.117 0.001 0.000 1.063 13 I CA -1.600 59.704 61.300 0.007 0.000 1.033 13 I CB 2.308 40.310 38.000 0.003 0.000 1.230 13 I HN 0.405 nan 8.210 nan 0.000 0.447 14 R N 4.104 124.604 120.500 0.001 0.000 2.439 14 R HA 0.769 5.077 4.340 -0.054 0.000 0.310 14 R C -1.790 174.503 176.300 -0.012 0.000 0.955 14 R CA -0.573 55.523 56.100 -0.006 0.000 0.853 14 R CB 1.696 31.994 30.300 -0.003 0.000 1.171 14 R HN 0.899 nan 8.270 nan 0.000 0.449 15 I N 2.967 123.523 120.570 -0.023 0.000 2.722 15 I HA 0.419 4.556 4.170 -0.054 0.000 0.295 15 I C 0.455 176.544 176.117 -0.047 0.000 1.161 15 I CA -0.047 61.232 61.300 -0.035 0.000 1.032 15 I CB 2.141 40.114 38.000 -0.044 0.000 1.244 15 I HN 0.872 nan 8.210 nan 0.000 0.421 16 G N 4.370 113.138 108.800 -0.054 0.000 2.233 16 G HA2 -0.180 3.748 3.960 -0.054 0.000 0.270 16 G HA3 -0.180 3.748 3.960 -0.054 0.000 0.270 16 G C 1.072 175.949 174.900 -0.037 0.000 1.011 16 G CA 0.651 45.716 45.100 -0.057 0.000 0.762 16 G HN 2.127 nan 8.290 nan 0.000 0.511 17 G N -1.716 107.068 108.800 -0.027 0.000 2.179 17 G HA2 -0.201 3.727 3.960 -0.054 0.000 0.260 17 G HA3 -0.201 3.727 3.960 -0.054 0.000 0.260 17 G C 0.195 175.084 174.900 -0.018 0.000 0.977 17 G CA 1.455 46.544 45.100 -0.018 0.000 0.641 17 G HN 1.602 nan 8.290 nan 0.000 0.533 18 Q N -0.432 119.355 119.800 -0.023 0.000 2.348 18 Q HA 0.740 5.048 4.340 -0.054 0.000 0.271 18 Q C -0.781 175.208 176.000 -0.018 0.000 1.067 18 Q CA -1.117 54.673 55.803 -0.021 0.000 0.839 18 Q CB 1.165 29.887 28.738 -0.026 0.000 1.354 18 Q HN 0.137 nan 8.270 nan 0.000 0.447 19 L N 2.810 124.024 121.223 -0.014 0.000 2.307 19 L HA 0.534 4.842 4.340 -0.054 0.000 0.282 19 L C -0.297 176.566 176.870 -0.012 0.000 1.051 19 L CA 0.085 54.919 54.840 -0.011 0.000 0.804 19 L CB 1.242 43.297 42.059 -0.007 0.000 1.197 19 L HN 0.565 nan 8.230 nan 0.000 0.431 20 K N 2.064 122.458 120.400 -0.011 0.000 2.509 20 K HA 0.488 4.776 4.320 -0.054 0.000 0.266 20 K C -1.090 175.505 176.600 -0.008 0.000 0.987 20 K CA -0.862 55.417 56.287 -0.012 0.000 0.868 20 K CB 2.414 34.903 32.500 -0.018 0.000 1.421 20 K HN 0.392 nan 8.250 nan 0.000 0.444 21 E N 0.705 120.900 120.200 -0.008 0.000 2.191 21 E HA 0.621 4.939 4.350 -0.054 0.000 0.278 21 E C -0.980 175.616 176.600 -0.007 0.000 0.972 21 E CA -0.573 55.824 56.400 -0.005 0.000 0.804 21 E CB 2.074 31.772 29.700 -0.004 0.000 1.110 21 E HN 0.647 nan 8.360 nan 0.000 0.394 22 A N 2.529 125.346 122.820 -0.006 0.000 2.587 22 A HA 0.517 4.804 4.320 -0.054 0.000 0.293 22 A C -1.589 175.990 177.584 -0.008 0.000 1.087 22 A CA -0.714 51.318 52.037 -0.009 0.000 0.692 22 A CB 1.283 20.278 19.000 -0.009 0.000 1.291 22 A HN 0.427 nan 8.150 nan 0.000 0.407 23 L N 1.379 122.595 121.223 -0.012 0.000 2.289 23 L HA 0.555 4.863 4.340 -0.054 0.000 0.285 23 L C -0.661 176.200 176.870 -0.016 0.000 1.049 23 L CA -0.288 54.544 54.840 -0.014 0.000 0.804 23 L CB 0.726 42.775 42.059 -0.017 0.000 1.195 23 L HN 0.583 nan 8.230 nan 0.000 0.428 24 L N 5.076 126.288 121.223 -0.018 0.000 2.385 24 L HA 0.233 4.541 4.340 -0.054 0.000 0.281 24 L C -0.299 176.556 176.870 -0.024 0.000 1.106 24 L CA 0.054 54.882 54.840 -0.021 0.000 0.856 24 L CB 0.176 42.221 42.059 -0.023 0.000 1.186 24 L HN 0.585 nan 8.230 nan 0.000 0.453 25 D N 2.158 122.544 120.400 -0.023 0.000 2.462 25 D HA 0.092 4.700 4.640 -0.054 0.000 0.249 25 D C 1.242 177.527 176.300 -0.025 0.000 1.117 25 D CA -0.327 53.657 54.000 -0.027 0.000 0.900 25 D CB 1.335 42.119 40.800 -0.026 0.000 1.039 25 D HN 0.589 nan 8.370 nan 0.000 0.516 26 T N -0.454 114.083 114.554 -0.027 0.000 3.007 26 T HA 0.004 4.321 4.350 -0.054 0.000 0.270 26 T C 1.642 176.328 174.700 -0.023 0.000 1.107 26 T CA 0.636 62.723 62.100 -0.022 0.000 1.118 26 T CB 0.092 68.948 68.868 -0.021 0.000 0.889 26 T HN 0.278 nan 8.240 nan 0.000 0.506 27 G N 0.505 109.287 108.800 -0.030 0.000 3.088 27 G HA2 0.527 4.455 3.960 -0.054 0.000 0.212 27 G HA3 0.527 4.455 3.960 -0.054 0.000 0.212 27 G C 0.337 175.217 174.900 -0.032 0.000 1.173 27 G CA -0.008 45.073 45.100 -0.032 0.000 0.779 27 G HN 0.812 nan 8.290 nan 0.000 0.540 28 A N 0.188 122.992 122.820 -0.028 0.000 2.303 28 A HA 0.559 4.846 4.320 -0.054 0.000 0.320 28 A C 0.557 178.129 177.584 -0.019 0.000 1.192 28 A CA -0.524 51.496 52.037 -0.028 0.000 0.821 28 A CB 1.075 20.058 19.000 -0.028 0.000 1.188 28 A HN 0.028 nan 8.150 nan 0.000 0.492 29 D N 0.824 121.212 120.400 -0.019 0.000 2.183 29 D HA -0.033 4.575 4.640 -0.054 0.000 0.203 29 D C 0.027 176.326 176.300 -0.002 0.000 0.969 29 D CA 1.469 55.465 54.000 -0.008 0.000 0.842 29 D CB 0.282 41.079 40.800 -0.005 0.000 0.957 29 D HN 0.636 nan 8.370 nan 0.000 0.484 30 D N -0.504 119.894 120.400 -0.005 0.000 2.467 30 D HA 0.263 4.871 4.640 -0.054 0.000 0.245 30 D C -0.323 175.978 176.300 0.002 0.000 1.038 30 D CA -0.326 53.676 54.000 0.004 0.000 1.038 30 D CB 1.431 42.236 40.800 0.009 0.000 1.278 30 D HN -0.278 nan 8.370 nan 0.000 0.564 31 T N 0.610 115.171 114.554 0.011 0.000 2.749 31 T HA 0.434 4.752 4.350 -0.054 0.000 0.287 31 T C -0.246 174.461 174.700 0.012 0.000 0.970 31 T CA -0.489 61.616 62.100 0.008 0.000 0.980 31 T CB 0.823 69.699 68.868 0.014 0.000 0.924 31 T HN 0.036 nan 8.240 nan 0.000 0.456 32 V N 5.623 125.537 119.914 0.001 0.000 2.487 32 V HA 0.529 4.616 4.120 -0.054 0.000 0.298 32 V C -0.507 175.582 176.094 -0.008 0.000 1.028 32 V CA -0.945 61.354 62.300 -0.000 0.000 0.860 32 V CB 1.605 33.422 31.823 -0.010 0.000 0.991 32 V HN 0.709 nan 8.190 nan 0.000 0.427 33 I N 3.414 123.979 120.570 -0.008 0.000 2.603 33 I HA 0.416 4.553 4.170 -0.054 0.000 0.300 33 I C 0.591 176.692 176.117 -0.026 0.000 1.017 33 I CA -0.761 60.527 61.300 -0.020 0.000 1.098 33 I CB 2.106 40.088 38.000 -0.030 0.000 1.279 33 I HN 0.858 nan 8.210 nan 0.000 0.437 34 E N 4.068 124.250 120.200 -0.030 0.000 2.415 34 E HA 0.008 4.326 4.350 -0.054 0.000 0.262 34 E C -0.097 176.478 176.600 -0.042 0.000 1.038 34 E CA -0.478 55.903 56.400 -0.032 0.000 0.921 34 E CB 0.905 30.588 29.700 -0.029 0.000 0.950 34 E HN 0.374 nan 8.360 nan 0.000 0.438 35 E N 2.598 122.771 120.200 -0.045 0.000 2.652 35 E HA -0.065 4.253 4.350 -0.054 0.000 0.255 35 E C -0.180 176.386 176.600 -0.057 0.000 0.952 35 E CA 0.797 57.163 56.400 -0.057 0.000 0.947 35 E CB 0.202 29.867 29.700 -0.057 0.000 0.912 35 E HN 0.587 nan 8.360 nan 0.000 0.489 36 M N 2.233 121.790 119.600 -0.071 0.000 2.833 36 M HA 0.413 4.861 4.480 -0.054 0.000 0.270 36 M C -1.251 174.997 176.300 -0.087 0.000 1.209 36 M CA -1.051 54.207 55.300 -0.071 0.000 0.826 36 M CB 1.335 33.890 32.600 -0.076 0.000 1.657 36 M HN -0.061 nan 8.290 nan 0.000 0.492 37 N N 1.714 120.371 118.700 -0.072 0.000 2.419 37 N HA 0.653 5.360 4.740 -0.054 0.000 0.264 37 N C -1.639 173.797 175.510 -0.124 0.000 1.031 37 N CA -0.087 52.925 53.050 -0.063 0.000 0.951 37 N CB 1.362 39.837 38.487 -0.019 0.000 1.101 37 N HN 0.566 nan 8.380 nan 0.000 0.488 38 L N 3.598 124.692 121.223 -0.216 0.000 2.362 38 L HA 0.539 4.847 4.340 -0.054 0.000 0.271 38 L C -1.933 174.842 176.870 -0.158 0.000 1.002 38 L CA -1.757 52.880 54.840 -0.339 0.000 0.818 38 L CB 2.499 44.051 42.059 -0.844 0.000 1.298 38 L HN 0.294 nan 8.230 nan 0.000 0.420 39 P HA 0.412 nan 4.420 nan 0.000 0.274 39 P C -0.150 177.249 177.300 0.165 0.000 1.237 39 P CA 0.178 63.314 63.100 0.061 0.000 0.793 39 P CB 1.318 33.037 31.700 0.032 0.000 0.977 40 G N -1.216 107.715 108.800 0.218 0.000 2.603 40 G HA2 0.336 4.263 3.960 -0.054 0.000 0.686 40 G HA3 0.336 4.263 3.960 -0.054 0.000 0.686 40 G C -0.572 174.519 174.900 0.318 0.000 1.286 40 G CA -0.301 44.950 45.100 0.252 0.000 0.871 40 G HN 0.680 nan 8.290 nan 0.000 0.568 41 K N 0.069 120.564 120.400 0.158 0.000 2.154 41 K HA 0.754 5.041 4.320 -0.054 0.000 0.264 41 K C 0.403 176.963 176.600 -0.066 0.000 1.008 41 K CA 0.574 56.858 56.287 -0.005 0.000 0.937 41 K CB 0.745 33.191 32.500 -0.089 0.000 1.002 41 K HN 1.888 nan 8.250 nan 0.000 0.469 42 W N -1.870 119.244 121.300 -0.309 0.000 3.031 42 W HA 0.746 5.366 4.660 -0.067 0.000 0.337 42 W C -0.493 175.856 176.519 -0.283 0.000 1.187 42 W CA -0.853 56.159 57.345 -0.556 0.000 1.166 42 W CB 0.505 29.309 29.460 -1.094 0.000 1.437 42 W HN 0.839 nan 8.180 nan 0.000 0.551 43 K N 1.827 122.263 120.400 0.060 0.000 2.316 43 K HA 0.710 4.997 4.320 -0.054 0.000 0.251 43 K C -3.099 173.667 176.600 0.277 0.000 0.934 43 K CA -1.715 54.582 56.287 0.017 0.000 0.802 43 K CB 1.129 33.613 32.500 -0.027 0.000 1.171 43 K HN 0.299 nan 8.250 nan 0.000 0.426 44 P HA 0.438 nan 4.420 nan 0.000 0.271 44 P C -0.463 176.924 177.300 0.146 0.000 1.216 44 P CA -0.062 63.213 63.100 0.291 0.000 0.776 44 P CB 1.068 32.908 31.700 0.233 0.000 0.881 45 K N 1.701 122.174 120.400 0.121 0.000 2.533 45 K HA 0.774 5.062 4.320 -0.054 0.000 0.272 45 K C -1.221 175.435 176.600 0.094 0.000 0.985 45 K CA -0.637 55.704 56.287 0.091 0.000 0.876 45 K CB 1.419 33.969 32.500 0.083 0.000 1.452 45 K HN 0.465 nan 8.250 nan 0.000 0.439 46 M N 2.124 121.792 119.600 0.113 0.000 2.326 46 M HA 0.658 5.106 4.480 -0.054 0.000 0.306 46 M C -0.592 175.855 176.300 0.244 0.000 1.054 46 M CA -0.999 54.404 55.300 0.172 0.000 0.922 46 M CB 1.505 34.205 32.600 0.167 0.000 1.632 46 M HN 0.766 nan 8.290 nan 0.000 0.436 47 I N -0.734 119.958 120.570 0.204 0.000 2.892 47 I HA 1.036 5.174 4.170 -0.054 0.000 0.306 47 I C -0.271 175.719 176.117 -0.213 0.000 1.078 47 I CA -0.858 60.488 61.300 0.076 0.000 1.032 47 I CB 2.192 40.193 38.000 0.002 0.000 1.229 47 I HN 0.646 nan 8.210 nan 0.000 0.435 48 G N 1.255 109.675 108.800 -0.633 0.000 2.454 48 G HA2 0.761 4.689 3.960 -0.054 0.000 0.329 48 G HA3 0.761 4.689 3.960 -0.054 0.000 0.329 48 G C -0.678 173.915 174.900 -0.511 0.000 1.177 48 G CA -0.542 43.873 45.100 -1.141 0.000 0.951 48 G HN 1.089 nan 8.290 nan 0.000 0.485 49 G N -0.768 107.792 108.800 -0.401 0.000 3.166 49 G HA2 0.423 4.351 3.960 -0.054 0.000 0.267 49 G HA3 0.423 4.351 3.960 -0.054 0.000 0.267 49 G C 0.549 175.349 174.900 -0.167 0.000 1.256 49 G CA -0.408 44.563 45.100 -0.214 0.000 0.859 49 G HN 0.430 nan 8.290 nan 0.000 0.590 50 I N 0.976 121.484 120.570 -0.104 0.000 2.286 50 I HA -0.017 4.120 4.170 -0.054 0.000 0.248 50 I C 2.435 178.519 176.117 -0.055 0.000 1.115 50 I CA 2.028 63.286 61.300 -0.070 0.000 1.392 50 I CB -0.642 37.328 38.000 -0.051 0.000 1.065 50 I HN 0.523 nan 8.210 nan 0.000 0.418 51 G N -0.788 107.979 108.800 -0.055 0.000 3.126 51 G HA2 0.463 4.390 3.960 -0.054 0.000 0.224 51 G HA3 0.463 4.390 3.960 -0.054 0.000 0.224 51 G C 0.678 175.571 174.900 -0.011 0.000 1.142 51 G CA 0.587 45.671 45.100 -0.027 0.000 0.759 51 G HN 0.660 nan 8.290 nan 0.000 0.550 52 G N -0.853 107.920 108.800 -0.046 0.000 2.320 52 G HA2 0.243 4.171 3.960 -0.054 0.000 0.274 52 G HA3 0.243 4.171 3.960 -0.054 0.000 0.274 52 G C -1.448 173.404 174.900 -0.081 0.000 1.324 52 G CA -1.128 43.988 45.100 0.027 0.000 0.957 52 G HN 0.098 nan 8.290 nan 0.000 0.481 53 F N 0.833 120.783 119.950 0.000 0.000 2.458 53 F HA 0.815 5.349 4.527 0.010 0.000 0.330 53 F C 1.059 176.860 175.800 0.000 0.000 1.082 53 F CA -0.495 57.506 58.000 0.001 0.000 0.995 53 F CB 1.757 40.759 39.000 0.003 0.000 1.170 53 F HN 0.615 nan 8.300 nan 0.000 0.478 54 I N -1.188 119.474 120.570 0.154 0.000 3.145 54 I HA 0.620 4.758 4.170 -0.054 0.000 0.313 54 I C -1.372 174.804 176.117 0.099 0.000 1.122 54 I CA -1.276 60.079 61.300 0.092 0.000 0.987 54 I CB 2.401 40.419 38.000 0.030 0.000 1.236 54 I HN 0.367 nan 8.210 nan 0.000 0.453 55 K N 2.645 123.082 120.400 0.062 0.000 2.183 55 K HA 0.669 4.957 4.320 -0.054 0.000 0.274 55 K C -0.709 175.902 176.600 0.018 0.000 1.009 55 K CA -0.694 55.625 56.287 0.053 0.000 0.888 55 K CB 2.169 34.696 32.500 0.045 0.000 1.078 55 K HN 0.583 nan 8.250 nan 0.000 0.459 56 V N -0.400 119.526 119.914 0.020 0.000 3.141 56 V HA 0.592 4.679 4.120 -0.054 0.000 0.312 56 V C -0.788 175.279 176.094 -0.044 0.000 1.157 56 V CA -1.347 60.941 62.300 -0.019 0.000 1.041 56 V CB 1.911 33.738 31.823 0.008 0.000 1.071 56 V HN 0.668 nan 8.190 nan 0.000 0.441 57 R N 1.416 121.838 120.500 -0.130 0.000 2.338 57 R HA 0.498 4.806 4.340 -0.054 0.000 0.317 57 R C -0.774 175.502 176.300 -0.040 0.000 0.968 57 R CA -0.457 55.513 56.100 -0.217 0.000 0.849 57 R CB 1.922 31.750 30.300 -0.785 0.000 1.128 57 R HN 0.894 nan 8.270 nan 0.000 0.448 58 Q N 3.170 122.990 119.800 0.033 0.000 2.278 58 Q HA 0.239 4.547 4.340 -0.054 0.000 0.257 58 Q C -1.466 174.495 176.000 -0.066 0.000 0.928 58 Q CA -0.467 55.361 55.803 0.041 0.000 0.932 58 Q CB 0.854 29.632 28.738 0.066 0.000 1.221 58 Q HN 0.518 nan 8.270 nan 0.000 0.434 59 Y N 2.236 122.609 120.300 0.121 0.000 2.352 59 Y HA 0.326 4.845 4.550 -0.052 0.000 0.339 59 Y C -0.185 175.760 175.900 0.076 0.000 0.992 59 Y CA -0.744 57.427 58.100 0.117 0.000 1.100 59 Y CB 1.634 40.149 38.460 0.092 0.000 1.192 59 Y HN 0.581 nan 8.280 nan 0.000 0.458 60 D N 1.919 122.434 120.400 0.191 0.000 2.268 60 D HA 0.157 4.765 4.640 -0.054 0.000 0.249 60 D C -0.316 176.052 176.300 0.113 0.000 1.008 60 D CA -0.447 53.626 54.000 0.123 0.000 0.939 60 D CB 1.517 42.363 40.800 0.077 0.000 1.170 60 D HN 0.600 nan 8.370 nan 0.000 0.468 61 Q N 0.024 119.872 119.800 0.080 0.000 2.435 61 Q HA -0.176 4.132 4.340 -0.054 0.000 0.312 61 Q C -0.681 175.358 176.000 0.064 0.000 1.333 61 Q CA 0.326 56.166 55.803 0.063 0.000 0.883 61 Q CB -0.555 28.215 28.738 0.053 0.000 1.170 61 Q HN 0.343 nan 8.270 nan 0.000 0.443 62 I N 1.054 121.665 120.570 0.067 0.000 2.342 62 I HA 0.284 4.422 4.170 -0.054 0.000 0.291 62 I C -1.993 174.140 176.117 0.027 0.000 1.010 62 I CA -2.338 58.989 61.300 0.046 0.000 1.308 62 I CB 0.823 38.846 38.000 0.038 0.000 1.400 62 I HN -0.051 nan 8.210 nan 0.000 0.488 63 P HA 0.240 nan 4.420 nan 0.000 0.276 63 P C -0.792 176.512 177.300 0.006 0.000 1.243 63 P CA -0.073 63.034 63.100 0.013 0.000 0.768 63 P CB 0.884 32.590 31.700 0.009 0.000 0.856 64 V N 3.366 123.287 119.914 0.012 0.000 2.686 64 V HA 0.309 4.397 4.120 -0.054 0.000 0.306 64 V C -0.106 175.999 176.094 0.019 0.000 1.065 64 V CA -0.604 61.702 62.300 0.009 0.000 0.894 64 V CB 2.120 33.949 31.823 0.010 0.000 1.004 64 V HN 0.450 nan 8.190 nan 0.000 0.424 65 E N 4.186 124.397 120.200 0.017 0.000 2.133 65 E HA 0.656 4.974 4.350 -0.054 0.000 0.274 65 E C -1.116 175.507 176.600 0.039 0.000 0.930 65 E CA -0.346 56.072 56.400 0.029 0.000 0.770 65 E CB 1.288 30.997 29.700 0.016 0.000 1.104 65 E HN 0.599 nan 8.360 nan 0.000 0.403 69 H N 0.668 119.740 119.070 0.002 0.000 2.457 69 H HA 0.510 5.033 4.556 -0.054 0.000 0.335 69 H C -0.547 174.782 175.328 0.003 0.000 1.115 69 H CA -0.476 55.574 56.048 0.003 0.000 1.219 69 H CB 2.612 32.376 29.762 0.004 0.000 1.471 69 H HN 0.024 nan 8.280 nan 0.000 0.491 70 K N 1.584 122.030 120.400 0.078 0.000 2.118 70 K HA 0.602 4.889 4.320 -0.054 0.000 0.267 70 K C -1.257 175.377 176.600 0.056 0.000 0.991 70 K CA -0.536 55.781 56.287 0.050 0.000 0.916 70 K CB 1.085 33.597 32.500 0.021 0.000 1.041 70 K HN 0.760 nan 8.250 nan 0.000 0.455 71 A N 3.855 126.700 122.820 0.041 0.000 2.572 71 A HA 0.765 5.053 4.320 -0.054 0.000 0.295 71 A C -1.441 176.160 177.584 0.028 0.000 1.072 71 A CA -0.789 51.269 52.037 0.035 0.000 0.691 71 A CB 0.950 19.971 19.000 0.034 0.000 1.291 71 A HN 0.619 nan 8.150 nan 0.000 0.404 72 I N 1.255 121.842 120.570 0.028 0.000 2.529 72 I HA 0.627 4.764 4.170 -0.054 0.000 0.284 72 I C 0.377 176.514 176.117 0.032 0.000 1.088 72 I CA -0.039 61.278 61.300 0.028 0.000 1.062 72 I CB 2.119 40.135 38.000 0.026 0.000 1.218 72 I HN 1.021 nan 8.210 nan 0.000 0.442 73 G N 3.111 111.934 108.800 0.038 0.000 2.561 73 G HA2 0.373 4.301 3.960 -0.054 0.000 0.310 73 G HA3 0.373 4.301 3.960 -0.054 0.000 0.310 73 G C -1.219 173.715 174.900 0.057 0.000 1.292 73 G CA -0.456 44.669 45.100 0.042 0.000 0.811 73 G HN 0.257 nan 8.290 nan 0.000 0.482 74 T N 0.454 115.043 114.554 0.058 0.000 2.851 74 T HA 0.483 4.801 4.350 -0.054 0.000 0.298 74 T C -0.187 174.560 174.700 0.079 0.000 0.977 74 T CA 0.112 62.259 62.100 0.078 0.000 1.126 74 T CB 1.189 70.097 68.868 0.067 0.000 0.916 74 T HN 0.487 nan 8.240 nan 0.000 0.529 75 V N 5.214 125.197 119.914 0.115 0.000 2.540 75 V HA 0.432 4.520 4.120 -0.054 0.000 0.302 75 V C -0.216 175.970 176.094 0.154 0.000 1.035 75 V CA -0.882 61.479 62.300 0.101 0.000 0.873 75 V CB 1.698 33.562 31.823 0.067 0.000 0.992 75 V HN 0.718 nan 8.190 nan 0.000 0.428 76 L N 5.155 126.439 121.223 0.101 0.000 2.295 76 L HA 0.646 4.954 4.340 -0.054 0.000 0.285 76 L C -0.608 176.307 176.870 0.074 0.000 1.035 76 L CA -0.753 54.145 54.840 0.097 0.000 0.806 76 L CB 1.822 43.913 42.059 0.055 0.000 1.214 76 L HN 0.331 nan 8.230 nan 0.000 0.426 77 V N 2.380 122.345 119.914 0.084 0.000 2.417 77 V HA 0.923 5.011 4.120 -0.054 0.000 0.291 77 V C 0.419 176.493 176.094 -0.034 0.000 1.024 77 V CA -0.197 62.117 62.300 0.023 0.000 0.861 77 V CB 1.299 33.150 31.823 0.047 0.000 0.985 77 V HN 1.004 nan 8.190 nan 0.000 0.436 78 G N 5.160 113.937 108.800 -0.038 0.000 2.340 78 G HA2 0.433 4.361 3.960 -0.054 0.000 0.299 78 G HA3 0.433 4.361 3.960 -0.054 0.000 0.299 78 G C -3.203 171.675 174.900 -0.035 0.000 1.291 78 G CA -0.610 44.462 45.100 -0.047 0.000 0.841 78 G HN 0.400 nan 8.290 nan 0.000 0.500 79 P HA 0.199 nan 4.420 nan 0.000 0.241 79 P C -0.006 177.281 177.300 -0.021 0.000 1.760 79 P CA 0.457 63.543 63.100 -0.023 0.000 1.081 79 P CB 0.063 31.752 31.700 -0.018 0.000 1.975 80 T N 1.984 116.525 114.554 -0.023 0.000 2.902 80 T HA 0.410 4.728 4.350 -0.054 0.000 0.283 80 T C -1.398 173.289 174.700 -0.022 0.000 1.009 80 T CA -2.073 60.013 62.100 -0.024 0.000 1.051 80 T CB 0.836 69.689 68.868 -0.025 0.000 0.999 80 T HN -0.032 nan 8.240 nan 0.000 0.474 81 P HA 0.117 nan 4.420 nan 0.000 0.220 81 P C -0.190 177.099 177.300 -0.018 0.000 1.148 81 P CA 0.393 63.481 63.100 -0.019 0.000 0.803 81 P CB 0.222 31.910 31.700 -0.020 0.000 0.782 82 V N -1.107 118.795 119.914 -0.020 0.000 3.048 82 V HA 0.327 4.415 4.120 -0.054 0.000 0.303 82 V C -1.625 174.457 176.094 -0.019 0.000 1.214 82 V CA -1.145 61.144 62.300 -0.018 0.000 0.984 82 V CB 2.177 33.989 31.823 -0.017 0.000 1.054 82 V HN -0.241 nan 8.190 nan 0.000 0.430 83 N N 5.333 124.022 118.700 -0.018 0.000 2.475 83 N HA 0.418 5.125 4.740 -0.054 0.000 0.267 83 N C -0.347 175.154 175.510 -0.016 0.000 1.169 83 N CA 0.308 53.348 53.050 -0.017 0.000 0.947 83 N CB 0.729 39.206 38.487 -0.017 0.000 1.061 83 N HN 0.789 nan 8.380 nan 0.000 0.466 84 I N -1.100 119.460 120.570 -0.016 0.000 2.569 84 I HA 0.510 4.648 4.170 -0.054 0.000 0.296 84 I C -0.752 175.358 176.117 -0.012 0.000 1.028 84 I CA -1.002 60.288 61.300 -0.016 0.000 1.082 84 I CB 1.836 39.823 38.000 -0.020 0.000 1.264 84 I HN 0.043 nan 8.210 nan 0.000 0.429 85 I N 4.879 125.442 120.570 -0.012 0.000 2.307 85 I HA 0.448 4.585 4.170 -0.054 0.000 0.289 85 I C 0.923 177.034 176.117 -0.010 0.000 1.021 85 I CA 0.051 61.346 61.300 -0.008 0.000 1.224 85 I CB 0.594 38.589 38.000 -0.008 0.000 1.376 85 I HN 0.892 nan 8.210 nan 0.000 0.470 86 G N 5.676 114.472 108.800 -0.006 0.000 2.537 86 G HA2 0.346 4.274 3.960 -0.054 0.000 0.297 86 G HA3 0.346 4.274 3.960 -0.054 0.000 0.297 86 G C 0.909 175.806 174.900 -0.005 0.000 1.310 86 G CA -0.507 44.588 45.100 -0.008 0.000 1.027 86 G HN 0.576 nan 8.290 nan 0.000 0.505 87 R N 0.118 120.614 120.500 -0.005 0.000 2.159 87 R HA -0.144 4.164 4.340 -0.054 0.000 0.237 87 R C 2.407 178.708 176.300 0.002 0.000 1.131 87 R CA 1.455 57.553 56.100 -0.003 0.000 0.982 87 R CB -0.169 30.130 30.300 -0.002 0.000 0.868 87 R HN 0.710 nan 8.270 nan 0.000 0.453 88 N N 1.209 119.912 118.700 0.006 0.000 2.205 88 N HA -0.194 4.514 4.740 -0.054 0.000 0.186 88 N C 1.535 177.052 175.510 0.012 0.000 1.015 88 N CA 1.492 54.549 53.050 0.012 0.000 0.862 88 N CB -0.273 38.224 38.487 0.017 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.233 120.996 121.223 0.010 0.000 2.357 89 L HA 0.215 4.522 4.340 -0.054 0.000 0.211 89 L C 2.416 179.288 176.870 0.004 0.000 1.075 89 L CA 0.032 54.879 54.840 0.011 0.000 0.830 89 L CB -0.159 41.907 42.059 0.012 0.000 0.996 89 L HN -0.002 nan 8.230 nan 0.000 0.467 90 L N 0.223 121.444 121.223 -0.004 0.000 2.131 90 L HA -0.180 4.128 4.340 -0.054 0.000 0.210 90 L C 2.777 179.640 176.870 -0.012 0.000 1.092 90 L CA 1.890 56.722 54.840 -0.014 0.000 0.759 90 L CB -0.905 41.145 42.059 -0.017 0.000 0.903 90 L HN 0.447 nan 8.230 nan 0.000 0.435 91 T N -3.865 110.687 114.554 -0.003 0.000 2.904 91 T HA -0.184 4.134 4.350 -0.054 0.000 0.267 91 T C 1.759 176.461 174.700 0.004 0.000 1.059 91 T CA 0.739 62.839 62.100 -0.000 0.000 1.137 91 T CB -0.190 68.680 68.868 0.004 0.000 0.879 91 T HN 0.357 nan 8.240 nan 0.000 0.467 92 Q N 0.919 120.724 119.800 0.009 0.000 2.167 92 Q HA 0.075 4.382 4.340 -0.054 0.000 0.202 92 Q C 2.213 178.227 176.000 0.024 0.000 0.970 92 Q CA 1.324 57.138 55.803 0.018 0.000 0.855 92 Q CB -0.382 28.370 28.738 0.023 0.000 0.911 92 Q HN 0.845 nan 8.270 nan 0.000 0.438 93 I N -3.497 117.080 120.570 0.011 0.000 3.861 93 I HA 0.356 4.493 4.170 -0.054 0.000 0.329 93 I C 0.739 176.840 176.117 -0.027 0.000 1.321 93 I CA 0.068 61.372 61.300 0.007 0.000 1.126 93 I CB -0.387 37.591 38.000 -0.038 0.000 1.018 93 I HN 0.052 nan 8.210 nan 0.000 0.407 97 L N 1.779 123.021 121.223 0.031 0.000 2.309 97 L HA 0.645 4.953 4.340 -0.054 0.000 0.282 97 L C -0.175 176.751 176.870 0.093 0.000 1.036 97 L CA -0.902 53.980 54.840 0.070 0.000 0.806 97 L CB 1.217 43.334 42.059 0.098 0.000 1.220 97 L HN 0.649 nan 8.230 nan 0.000 0.429 98 N N 3.814 122.588 118.700 0.123 0.000 2.260 98 N HA 0.679 5.387 4.740 -0.054 0.000 0.293 98 N C -1.185 174.458 175.510 0.221 0.000 1.058 98 N CA -0.299 52.803 53.050 0.087 0.000 0.824 98 N CB 2.973 41.477 38.487 0.029 0.000 1.551 98 N HN 0.467 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.495 4.527 -0.054 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574