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 3i8h_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 R N 0.333 120.791 120.500 -0.070 0.000 2.561 2 R HA 0.502 4.842 4.340 -0.000 0.000 0.266 2 R C -0.964 175.071 176.300 -0.442 0.000 1.091 2 R CA -0.931 54.989 56.100 -0.299 0.000 0.927 2 R CB 2.953 32.969 30.300 -0.472 0.000 1.240 2 R HN 0.622 nan 8.270 nan 0.000 0.449 3 R N 2.335 122.610 120.500 -0.374 0.000 2.316 3 R HA 0.220 4.560 4.340 -0.000 0.000 0.314 3 R C -1.105 174.966 176.300 -0.382 0.000 1.069 3 R CA 0.324 56.272 56.100 -0.254 0.000 0.959 3 R CB 0.403 30.630 30.300 -0.121 0.000 0.987 3 R HN 0.459 nan 8.270 nan 0.000 0.446 4 Y N 1.468 121.741 120.300 -0.045 0.000 2.391 4 Y HA 0.199 4.749 4.550 -0.000 0.000 0.341 4 Y C -0.204 175.612 175.900 -0.140 0.000 0.965 4 Y CA -0.931 57.128 58.100 -0.067 0.000 1.067 4 Y CB 2.063 40.482 38.460 -0.069 0.000 1.199 4 Y HN 0.489 nan 8.280 nan 0.000 0.450 5 E N 2.905 123.120 120.200 0.025 0.000 1.924 5 E HA 0.280 4.630 4.350 -0.000 0.000 0.261 5 E C -0.808 175.659 176.600 -0.223 0.000 1.088 5 E CA -0.422 55.848 56.400 -0.216 0.000 0.909 5 E CB 0.608 30.312 29.700 0.006 0.000 1.112 5 E HN 0.326 nan 8.360 nan 0.000 0.425 6 V N 3.657 123.396 119.914 -0.292 0.000 2.673 6 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 6 V C 0.493 176.430 176.094 -0.262 0.000 1.046 6 V CA 0.060 62.198 62.300 -0.269 0.000 1.126 6 V CB 0.272 31.884 31.823 -0.353 0.000 0.934 6 V HN 0.616 nan 8.190 nan 0.000 0.487 7 N N 4.703 123.320 118.700 -0.140 0.000 2.296 7 N HA 0.673 5.413 4.740 -0.000 0.000 0.294 7 N C -1.104 174.362 175.510 -0.072 0.000 1.033 7 N CA -0.452 52.588 53.050 -0.018 0.000 0.839 7 N CB 2.733 41.273 38.487 0.089 0.000 1.395 7 N HN 0.496 nan 8.380 nan 0.000 0.479 8 I N 1.107 121.646 120.570 -0.051 0.000 2.722 8 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 8 I C -0.691 175.354 176.117 -0.121 0.000 1.161 8 I CA -0.944 60.300 61.300 -0.093 0.000 1.032 8 I CB 2.767 40.697 38.000 -0.116 0.000 1.244 8 I HN 0.067 nan 8.210 nan 0.000 0.421 9 V N 6.133 125.935 119.914 -0.185 0.000 2.380 9 V HA 0.298 4.418 4.120 -0.000 0.000 0.268 9 V C -0.003 175.992 176.094 -0.166 0.000 1.008 9 V CA -0.368 61.734 62.300 -0.330 0.000 0.823 9 V CB 0.849 32.361 31.823 -0.517 0.000 1.053 9 V HN 0.429 nan 8.190 nan 0.000 0.446 10 L N 2.110 123.306 121.223 -0.046 0.000 2.470 10 L HA 0.363 4.703 4.340 -0.000 0.000 0.243 10 L C 1.097 177.962 176.870 -0.008 0.000 1.227 10 L CA 0.267 55.098 54.840 -0.015 0.000 0.824 10 L CB 0.151 42.216 42.059 0.009 0.000 1.175 10 L HN 0.502 nan 8.230 nan 0.000 0.503 11 N N 1.498 120.187 118.700 -0.018 0.000 2.458 11 N HA 0.015 4.755 4.740 -0.000 0.000 0.258 11 N C -1.839 173.676 175.510 0.009 0.000 1.219 11 N CA -1.041 52.002 53.050 -0.011 0.000 0.902 11 N CB 1.072 39.546 38.487 -0.021 0.000 1.076 11 N HN 0.337 nan 8.380 nan 0.000 0.455 12 P HA 0.012 nan 4.420 nan 0.000 0.226 12 P C 0.200 177.520 177.300 0.033 0.000 1.161 12 P CA 0.663 63.808 63.100 0.074 0.000 0.804 12 P CB 0.439 32.194 31.700 0.091 0.000 0.829 13 N N 0.244 118.952 118.700 0.013 0.000 2.575 13 N HA 0.052 4.792 4.740 -0.000 0.000 0.192 13 N C 0.699 176.200 175.510 -0.015 0.000 1.200 13 N CA 0.420 53.472 53.050 0.003 0.000 0.897 13 N CB -0.043 38.446 38.487 0.004 0.000 0.990 13 N HN 0.315 nan 8.380 nan 0.000 0.449 14 L N 1.227 122.427 121.223 -0.038 0.000 2.375 14 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 14 L C 0.379 177.210 176.870 -0.065 0.000 1.107 14 L CA -0.984 53.822 54.840 -0.056 0.000 0.806 14 L CB 0.691 42.701 42.059 -0.082 0.000 1.146 14 L HN 0.067 nan 8.230 nan 0.000 0.447 15 D N 0.553 120.922 120.400 -0.051 0.000 2.344 15 D HA 0.007 4.647 4.640 -0.000 0.000 0.244 15 D C 0.949 177.207 176.300 -0.070 0.000 1.134 15 D CA -0.669 53.304 54.000 -0.045 0.000 0.930 15 D CB 0.590 41.375 40.800 -0.026 0.000 1.175 15 D HN 0.508 nan 8.370 nan 0.000 0.437 16 Q N 0.989 120.755 119.800 -0.057 0.000 2.242 16 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 16 Q C 1.560 177.524 176.000 -0.060 0.000 0.992 16 Q CA 2.003 57.767 55.803 -0.066 0.000 0.889 16 Q CB -1.031 27.694 28.738 -0.021 0.000 0.913 16 Q HN 0.501 nan 8.270 nan 0.000 0.422 17 S N 0.596 116.271 115.700 -0.042 0.000 2.325 17 S HA -0.158 4.312 4.470 -0.000 0.000 0.213 17 S C 2.008 176.583 174.600 -0.043 0.000 1.031 17 S CA 1.168 59.348 58.200 -0.032 0.000 0.984 17 S CB -0.127 63.061 63.200 -0.021 0.000 0.939 17 S HN 0.524 nan 8.310 nan 0.000 0.438 18 Q N 0.636 120.409 119.800 -0.045 0.000 2.103 18 Q HA -0.240 4.100 4.340 -0.000 0.000 0.213 18 Q C 2.275 178.235 176.000 -0.066 0.000 1.008 18 Q CA 2.190 57.965 55.803 -0.047 0.000 0.879 18 Q CB -0.621 28.088 28.738 -0.048 0.000 0.946 18 Q HN 0.635 nan 8.270 nan 0.000 0.413 19 L N 0.259 121.417 121.223 -0.108 0.000 1.978 19 L HA -0.291 4.049 4.340 -0.000 0.000 0.218 19 L C 2.309 179.120 176.870 -0.098 0.000 1.075 19 L CA 1.879 56.622 54.840 -0.162 0.000 0.767 19 L CB -0.541 41.331 42.059 -0.312 0.000 0.890 19 L HN 0.282 nan 8.230 nan 0.000 0.434 20 A N -0.203 122.574 122.820 -0.072 0.000 1.997 20 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 20 A C 2.108 179.685 177.584 -0.012 0.000 1.172 20 A CA 1.859 53.880 52.037 -0.027 0.000 0.645 20 A CB -0.671 18.318 19.000 -0.017 0.000 0.813 20 A HN 0.504 nan 8.150 nan 0.000 0.454 21 L N -0.410 120.800 121.223 -0.021 0.000 1.961 21 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 21 L C 2.560 179.427 176.870 -0.005 0.000 1.075 21 L CA 1.785 56.618 54.840 -0.011 0.000 0.749 21 L CB -1.805 40.245 42.059 -0.015 0.000 0.890 21 L HN 0.414 nan 8.230 nan 0.000 0.433 22 E N 0.177 120.368 120.200 -0.015 0.000 2.169 22 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 22 E C 2.109 178.718 176.600 0.014 0.000 1.016 22 E CA 1.312 57.707 56.400 -0.008 0.000 0.817 22 E CB -0.130 29.557 29.700 -0.023 0.000 0.736 22 E HN 0.387 nan 8.360 nan 0.000 0.462 23 K N 0.781 121.192 120.400 0.019 0.000 2.155 23 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 23 K C 1.799 178.442 176.600 0.071 0.000 1.052 23 K CA 1.049 57.374 56.287 0.064 0.000 0.948 23 K CB 0.055 32.592 32.500 0.062 0.000 0.728 23 K HN -0.040 nan 8.250 nan 0.000 0.448 24 E N 0.125 120.350 120.200 0.041 0.000 2.476 24 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 24 E C 0.906 177.527 176.600 0.035 0.000 1.064 24 E CA 0.049 56.472 56.400 0.039 0.000 0.866 24 E CB 0.335 30.048 29.700 0.022 0.000 0.952 24 E HN 0.229 nan 8.360 nan 0.000 0.492 25 I N -0.074 120.517 120.570 0.035 0.000 3.172 25 I HA -0.025 4.145 4.170 -0.000 0.000 0.278 25 I C 1.943 178.085 176.117 0.042 0.000 1.174 25 I CA 0.405 61.723 61.300 0.029 0.000 1.445 25 I CB -0.703 37.308 38.000 0.018 0.000 1.175 25 I HN 0.190 nan 8.210 nan 0.000 0.447 26 I N 0.967 121.569 120.570 0.053 0.000 2.394 26 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 26 I C 2.613 178.788 176.117 0.098 0.000 1.136 26 I CA 0.926 62.260 61.300 0.058 0.000 1.425 26 I CB -0.256 37.781 38.000 0.062 0.000 1.079 26 I HN 0.258 nan 8.210 nan 0.000 0.425 27 Q N 1.101 120.966 119.800 0.110 0.000 1.921 27 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 27 Q C 2.283 178.330 176.000 0.078 0.000 0.994 27 Q CA 1.640 57.510 55.803 0.111 0.000 0.857 27 Q CB -0.707 28.078 28.738 0.078 0.000 0.925 27 Q HN 0.456 nan 8.270 nan 0.000 0.421 28 R N 0.543 121.072 120.500 0.049 0.000 2.162 28 R HA -0.251 4.089 4.340 -0.000 0.000 0.245 28 R C 2.354 178.671 176.300 0.028 0.000 1.129 28 R CA 1.775 57.890 56.100 0.025 0.000 0.940 28 R CB -0.863 29.442 30.300 0.009 0.000 0.875 28 R HN 0.379 nan 8.270 nan 0.000 0.437 29 A N 1.331 124.181 122.820 0.051 0.000 1.882 29 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 29 A C 2.237 179.912 177.584 0.152 0.000 1.253 29 A CA 2.019 54.119 52.037 0.104 0.000 0.664 29 A CB -1.032 18.045 19.000 0.128 0.000 0.838 29 A HN 0.274 nan 8.150 nan 0.000 0.460 30 L N -1.058 120.241 121.223 0.127 0.000 1.976 30 L HA -0.340 4.000 4.340 -0.000 0.000 0.223 30 L C 2.773 179.709 176.870 0.111 0.000 1.081 30 L CA 2.413 57.328 54.840 0.126 0.000 0.784 30 L CB -0.688 41.447 42.059 0.126 0.000 0.896 30 L HN 0.697 nan 8.230 nan 0.000 0.438 31 E N 0.284 120.525 120.200 0.069 0.000 2.070 31 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 31 E C 1.896 178.493 176.600 -0.005 0.000 1.004 31 E CA 1.937 58.358 56.400 0.034 0.000 0.805 31 E CB -0.131 29.581 29.700 0.020 0.000 0.744 31 E HN 0.555 nan 8.360 nan 0.000 0.451 32 N N -0.995 117.670 118.700 -0.058 0.000 2.104 32 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 32 N C 1.021 176.371 175.510 -0.267 0.000 1.024 32 N CA 1.199 54.133 53.050 -0.192 0.000 0.853 32 N CB -0.157 38.151 38.487 -0.298 0.000 1.008 32 N HN 0.252 nan 8.380 nan 0.000 0.424 33 Y N 0.003 120.300 120.300 -0.005 0.000 2.470 33 Y HA 0.194 4.744 4.550 -0.000 0.000 0.302 33 Y C 1.474 177.373 175.900 -0.001 0.000 1.194 33 Y CA -0.066 58.029 58.100 -0.009 0.000 1.271 33 Y CB 0.288 38.734 38.460 -0.024 0.000 1.092 33 Y HN 0.095 nan 8.280 nan 0.000 0.513 34 G N 0.187 109.039 108.800 0.086 0.000 2.143 34 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 34 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 34 G C 0.215 175.163 174.900 0.081 0.000 0.991 34 G CA -0.032 45.110 45.100 0.070 0.000 0.689 34 G HN 0.600 nan 8.290 nan 0.000 0.522 35 A N 0.551 123.427 122.820 0.095 0.000 2.444 35 A HA 0.590 4.910 4.320 -0.000 0.000 0.287 35 A C 0.888 178.516 177.584 0.072 0.000 1.195 35 A CA 0.374 52.465 52.037 0.089 0.000 0.858 35 A CB 0.097 19.155 19.000 0.097 0.000 1.117 35 A HN 0.756 nan 8.150 nan 0.000 0.521 36 R N 4.462 124.999 120.500 0.062 0.000 2.230 36 R HA 0.412 4.752 4.340 -0.000 0.000 0.337 36 R C -0.495 175.833 176.300 0.046 0.000 1.063 36 R CA -0.392 55.736 56.100 0.047 0.000 0.935 36 R CB 0.169 30.491 30.300 0.038 0.000 1.121 36 R HN 0.470 nan 8.270 nan 0.000 0.486 37 V N 3.779 123.720 119.914 0.046 0.000 3.747 37 V HA -0.051 4.069 4.120 -0.000 0.000 0.299 37 V C 1.133 177.239 176.094 0.019 0.000 1.103 37 V CA 0.474 62.795 62.300 0.035 0.000 1.154 37 V CB 0.689 32.519 31.823 0.011 0.000 1.127 37 V HN 0.930 nan 8.190 nan 0.000 0.482 38 E N -0.945 119.262 120.200 0.011 0.000 3.575 38 E HA 0.193 4.543 4.350 -0.000 0.000 0.263 38 E C 0.051 176.676 176.600 0.043 0.000 1.230 38 E CA -0.392 56.024 56.400 0.026 0.000 1.875 38 E CB 0.634 30.353 29.700 0.032 0.000 1.961 38 E HN 0.609 nan 8.360 nan 0.000 0.904 39 K N 0.696 121.135 120.400 0.065 0.000 2.401 39 K HA 0.726 5.046 4.320 -0.000 0.000 0.255 39 K C -1.014 175.640 176.600 0.090 0.000 1.062 39 K CA -0.771 55.607 56.287 0.151 0.000 0.999 39 K CB 2.423 35.157 32.500 0.389 0.000 1.415 39 K HN -0.061 nan 8.250 nan 0.000 0.576 40 V N 0.408 120.455 119.914 0.222 0.000 2.885 40 V HA 0.131 4.251 4.120 -0.000 0.000 0.254 40 V C -2.165 174.076 176.094 0.244 0.000 1.772 40 V CA -0.416 61.949 62.300 0.107 0.000 0.915 40 V CB 1.892 33.614 31.823 -0.167 0.000 1.342 40 V HN 0.887 nan 8.190 nan 0.000 0.459 41 E N 4.178 124.565 120.200 0.312 0.000 3.286 41 E HA 0.199 4.549 4.350 -0.000 0.000 0.309 41 E C -0.223 176.481 176.600 0.173 0.000 1.174 41 E CA -0.212 56.301 56.400 0.189 0.000 0.984 41 E CB 0.780 30.536 29.700 0.093 0.000 1.401 41 E HN 0.823 nan 8.360 nan 0.000 0.388 42 E N 3.077 123.362 120.200 0.140 0.000 2.710 42 E HA -0.064 4.286 4.350 -0.000 0.000 0.299 42 E C 0.528 177.131 176.600 0.006 0.000 1.132 42 E CA -0.105 56.373 56.400 0.129 0.000 1.220 42 E CB -0.096 29.701 29.700 0.161 0.000 1.058 42 E HN 0.555 nan 8.360 nan 0.000 0.472 43 L N 2.449 123.667 121.223 -0.008 0.000 2.661 43 L HA -0.104 4.236 4.340 -0.000 0.000 0.236 43 L C 1.569 178.310 176.870 -0.215 0.000 1.176 43 L CA 0.984 55.762 54.840 -0.103 0.000 0.836 43 L CB -1.278 40.701 42.059 -0.134 0.000 0.960 43 L HN 0.680 nan 8.230 nan 0.000 0.455 44 G N -0.352 108.190 108.800 -0.430 0.000 2.578 44 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.313 44 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.313 44 G C 0.056 174.564 174.900 -0.654 0.000 1.324 44 G CA 0.115 44.539 45.100 -1.125 0.000 0.955 44 G HN 0.157 nan 8.290 nan 0.000 0.541 45 L N 0.133 121.176 121.223 -0.300 0.000 2.517 45 L HA 0.504 4.844 4.340 -0.000 0.000 0.294 45 L C 0.758 177.636 176.870 0.014 0.000 1.264 45 L CA 1.802 56.671 54.840 0.048 0.000 0.839 45 L CB 0.499 42.634 42.059 0.126 0.000 1.098 45 L HN 1.204 nan 8.230 nan 0.000 0.525 46 R N 0.816 121.370 120.500 0.090 0.000 2.753 46 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 46 R C -1.706 174.622 176.300 0.048 0.000 1.034 46 R CA -0.877 55.200 56.100 -0.037 0.000 0.869 46 R CB 0.621 30.693 30.300 -0.380 0.000 1.264 46 R HN 0.479 nan 8.270 nan 0.000 0.481 47 R N 2.488 122.974 120.500 -0.022 0.000 2.221 47 R HA 0.512 4.852 4.340 -0.000 0.000 0.327 47 R C -0.737 175.562 176.300 -0.002 0.000 1.033 47 R CA -0.320 55.782 56.100 0.002 0.000 0.887 47 R CB 0.454 30.745 30.300 -0.015 0.000 1.057 47 R HN 0.594 nan 8.270 nan 0.000 0.455 48 L N 3.852 125.080 121.223 0.009 0.000 2.334 48 L HA 0.385 4.725 4.340 -0.000 0.000 0.277 48 L C 1.349 178.173 176.870 -0.078 0.000 1.075 48 L CA -0.429 54.378 54.840 -0.055 0.000 0.804 48 L CB 1.603 43.583 42.059 -0.132 0.000 1.174 48 L HN 0.820 nan 8.230 nan 0.000 0.438 49 A N 3.279 126.049 122.820 -0.083 0.000 1.902 49 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 49 A C 0.505 178.148 177.584 0.098 0.000 1.181 49 A CA 1.402 53.459 52.037 0.032 0.000 0.623 49 A CB -0.406 18.668 19.000 0.124 0.000 0.818 49 A HN 0.708 nan 8.150 nan 0.000 0.443 50 Y N -2.686 117.639 120.300 0.041 0.000 2.570 50 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 50 Y C -3.053 172.869 175.900 0.037 0.000 1.014 50 Y CA -3.826 54.294 58.100 0.033 0.000 1.063 50 Y CB 0.753 39.230 38.460 0.027 0.000 1.272 50 Y HN -0.111 nan 8.280 nan 0.000 0.477 51 P HA 0.269 nan 4.420 nan 0.000 0.280 51 P C -0.646 176.722 177.300 0.114 0.000 1.300 51 P CA 0.341 63.485 63.100 0.074 0.000 0.785 51 P CB 0.958 32.705 31.700 0.079 0.000 0.874 52 I N 3.103 123.676 120.570 0.006 0.000 2.312 52 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 52 I C 0.696 176.828 176.117 0.025 0.000 1.031 52 I CA -0.289 61.033 61.300 0.036 0.000 1.293 52 I CB 0.535 38.506 38.000 -0.048 0.000 1.403 52 I HN 0.527 nan 8.210 nan 0.000 0.484 53 A N 6.358 129.204 122.820 0.043 0.000 2.546 53 A HA -0.201 4.119 4.320 -0.000 0.000 0.295 53 A C 1.227 178.824 177.584 0.023 0.000 1.455 53 A CA 0.693 52.745 52.037 0.025 0.000 0.730 53 A CB -1.277 17.727 19.000 0.007 0.000 1.111 53 A HN 0.861 nan 8.150 nan 0.000 0.411 54 K N -1.674 118.746 120.400 0.033 0.000 3.557 54 K HA -0.245 4.075 4.320 -0.000 0.000 0.292 54 K C -0.036 176.579 176.600 0.026 0.000 1.167 54 K CA 1.969 58.273 56.287 0.029 0.000 1.048 54 K CB -1.509 31.004 32.500 0.021 0.000 1.368 54 K HN 0.988 nan 8.250 nan 0.000 0.425 55 D N 0.921 121.333 120.400 0.020 0.000 2.193 55 D HA 0.187 4.827 4.640 -0.000 0.000 0.244 55 D C -1.885 174.422 176.300 0.012 0.000 1.064 55 D CA -1.899 52.111 54.000 0.017 0.000 0.845 55 D CB 1.520 42.328 40.800 0.014 0.000 1.148 55 D HN -0.102 nan 8.370 nan 0.000 0.464 56 P HA -0.001 nan 4.420 nan 0.000 0.258 56 P C -0.709 176.596 177.300 0.008 0.000 1.403 56 P CA 0.301 63.407 63.100 0.009 0.000 0.826 56 P CB 0.043 31.755 31.700 0.020 0.000 1.414 57 Q N -1.987 117.825 119.800 0.019 0.000 2.479 57 Q HA 0.693 5.033 4.340 -0.000 0.000 0.276 57 Q C -1.218 174.822 176.000 0.066 0.000 0.989 57 Q CA -1.105 54.733 55.803 0.059 0.000 0.864 57 Q CB 1.282 30.061 28.738 0.069 0.000 1.444 57 Q HN -0.056 nan 8.270 nan 0.000 0.388 58 G N 0.495 109.369 108.800 0.123 0.000 2.660 58 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 58 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 58 G C -2.208 172.761 174.900 0.115 0.000 1.369 58 G CA -0.689 44.425 45.100 0.023 0.000 0.912 58 G HN 0.472 nan 8.290 nan 0.000 0.479 59 Y N 0.341 120.607 120.300 -0.058 0.000 2.319 59 Y HA 0.619 5.169 4.550 -0.000 0.000 0.328 59 Y C -0.752 175.126 175.900 -0.036 0.000 1.133 59 Y CA -0.269 57.873 58.100 0.070 0.000 1.265 59 Y CB 0.735 39.217 38.460 0.037 0.000 1.218 59 Y HN 0.277 nan 8.280 nan 0.000 0.508 60 F N 5.543 125.329 119.950 -0.274 0.000 2.495 60 F HA 0.577 5.104 4.527 -0.000 0.000 0.327 60 F C -1.312 174.481 175.800 -0.012 0.000 1.103 60 F CA -0.958 56.994 58.000 -0.079 0.000 0.949 60 F CB 1.292 40.250 39.000 -0.071 0.000 1.142 60 F HN 0.152 nan 8.300 nan 0.000 0.457 61 L N 2.617 124.025 121.223 0.310 0.000 2.410 61 L HA 0.446 4.786 4.340 -0.000 0.000 0.270 61 L C -1.470 175.697 176.870 0.495 0.000 0.983 61 L CA -0.778 54.314 54.840 0.421 0.000 0.822 61 L CB 1.802 44.146 42.059 0.475 0.000 1.285 61 L HN 0.721 nan 8.230 nan 0.000 0.409 62 W N 4.398 125.933 121.300 0.392 0.000 2.683 62 W HA 0.670 5.330 4.660 -0.000 0.000 0.329 62 W C -1.706 175.171 176.519 0.598 0.000 1.037 62 W CA -0.600 56.960 57.345 0.358 0.000 1.232 62 W CB 1.173 30.749 29.460 0.194 0.000 1.390 62 W HN 0.388 nan 8.180 nan 0.000 0.465 63 Y N 4.429 124.382 120.300 -0.579 0.000 2.442 63 Y HA 0.243 4.793 4.550 -0.000 0.000 0.344 63 Y C 0.061 175.346 175.900 -1.026 0.000 0.976 63 Y CA -1.436 56.318 58.100 -0.576 0.000 1.040 63 Y CB 2.391 40.705 38.460 -0.244 0.000 1.228 63 Y HN 0.288 nan 8.280 nan 0.000 0.451 64 Q N 4.255 123.638 119.800 -0.695 0.000 2.636 64 Q HA 0.326 4.666 4.340 -0.000 0.000 0.233 64 Q C -0.541 175.372 176.000 -0.145 0.000 1.143 64 Q CA -0.498 55.012 55.803 -0.488 0.000 0.969 64 Q CB 0.743 29.348 28.738 -0.222 0.000 1.185 64 Q HN 0.713 nan 8.270 nan 0.000 0.546 65 V N -0.234 119.632 119.914 -0.080 0.000 3.665 65 V HA 0.550 4.670 4.120 -0.000 0.000 0.279 65 V C -0.342 175.772 176.094 0.034 0.000 1.000 65 V CA -0.436 61.872 62.300 0.014 0.000 0.935 65 V CB 1.586 33.442 31.823 0.056 0.000 1.240 65 V HN 0.692 nan 8.190 nan 0.000 0.418 66 E N 0.690 120.928 120.200 0.063 0.000 2.349 66 E HA 0.584 4.934 4.350 -0.000 0.000 0.290 66 E C -1.213 175.445 176.600 0.097 0.000 0.901 66 E CA -0.679 55.758 56.400 0.061 0.000 0.800 66 E CB 1.644 31.359 29.700 0.024 0.000 1.303 66 E HN 0.966 nan 8.360 nan 0.000 0.397 67 M N 1.835 121.529 119.600 0.157 0.000 2.644 67 M HA 0.615 5.095 4.480 -0.000 0.000 0.273 67 M C -2.861 173.538 176.300 0.164 0.000 1.253 67 M CA -2.222 53.165 55.300 0.145 0.000 0.852 67 M CB 2.463 35.144 32.600 0.134 0.000 1.708 67 M HN 0.040 nan 8.290 nan 0.000 0.471 68 P HA 0.040 nan 4.420 nan 0.000 0.269 68 P C 0.320 177.689 177.300 0.115 0.000 1.263 68 P CA 0.217 63.378 63.100 0.102 0.000 0.813 68 P CB 0.418 32.162 31.700 0.072 0.000 0.868 69 E N 5.496 125.801 120.200 0.175 0.000 2.113 69 E HA -0.310 4.040 4.350 -0.000 0.000 0.210 69 E C 0.954 177.575 176.600 0.035 0.000 1.040 69 E CA 2.252 58.752 56.400 0.167 0.000 0.847 69 E CB -1.486 28.348 29.700 0.224 0.000 0.755 69 E HN 0.551 nan 8.360 nan 0.000 0.459 70 D N 1.132 121.556 120.400 0.040 0.000 2.292 70 D HA -0.248 4.392 4.640 -0.000 0.000 0.205 70 D C 1.701 177.995 176.300 -0.010 0.000 0.994 70 D CA 1.425 55.432 54.000 0.013 0.000 0.897 70 D CB -0.431 40.384 40.800 0.025 0.000 0.907 70 D HN 0.387 nan 8.370 nan 0.000 0.467 71 R N -0.140 120.353 120.500 -0.012 0.000 2.307 71 R HA 0.150 4.490 4.340 -0.000 0.000 0.200 71 R C 2.452 178.647 176.300 -0.174 0.000 0.893 71 R CA 0.124 56.202 56.100 -0.036 0.000 1.042 71 R CB -0.050 30.302 30.300 0.087 0.000 1.059 71 R HN 0.044 nan 8.270 nan 0.000 0.530 72 V N 2.589 122.391 119.914 -0.187 0.000 2.252 72 V HA -0.393 3.727 4.120 -0.000 0.000 0.255 72 V C 1.821 177.708 176.094 -0.344 0.000 1.071 72 V CA 2.149 64.254 62.300 -0.325 0.000 1.050 72 V CB -0.376 31.122 31.823 -0.541 0.000 0.654 72 V HN 0.373 nan 8.190 nan 0.000 0.448 73 N N -0.073 118.464 118.700 -0.271 0.000 2.061 73 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 73 N C 1.595 176.946 175.510 -0.266 0.000 1.030 73 N CA 2.089 55.000 53.050 -0.231 0.000 0.856 73 N CB -0.585 37.809 38.487 -0.156 0.000 1.023 73 N HN 0.630 nan 8.380 nan 0.000 0.424 74 D N 1.443 121.659 120.400 -0.306 0.000 2.087 74 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 74 D C 2.174 178.103 176.300 -0.618 0.000 0.993 74 D CA 0.515 54.285 54.000 -0.383 0.000 0.828 74 D CB -0.547 40.040 40.800 -0.355 0.000 0.968 74 D HN 0.208 nan 8.370 nan 0.000 0.448 75 L N 0.938 121.564 121.223 -0.994 0.000 2.030 75 L HA -0.343 3.997 4.340 -0.000 0.000 0.222 75 L C 2.412 179.040 176.870 -0.404 0.000 1.082 75 L CA 2.274 56.567 54.840 -0.910 0.000 0.785 75 L CB -0.306 41.425 42.059 -0.548 0.000 0.895 75 L HN -0.001 nan 8.230 nan 0.000 0.439 76 A N -0.114 122.512 122.820 -0.323 0.000 1.892 76 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 76 A C 2.350 179.834 177.584 -0.167 0.000 1.188 76 A CA 2.217 54.125 52.037 -0.216 0.000 0.631 76 A CB -0.773 18.108 19.000 -0.198 0.000 0.822 76 A HN 0.638 nan 8.150 nan 0.000 0.447 77 R N -0.320 120.076 120.500 -0.173 0.000 2.080 77 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 77 R C 2.106 178.360 176.300 -0.077 0.000 1.137 77 R CA 2.028 58.062 56.100 -0.111 0.000 0.943 77 R CB -0.386 29.855 30.300 -0.098 0.000 0.846 77 R HN 0.479 nan 8.270 nan 0.000 0.431 78 E N 0.499 120.651 120.200 -0.079 0.000 2.171 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 78 E C 1.864 178.464 176.600 0.001 0.000 0.997 78 E CA 1.545 57.958 56.400 0.020 0.000 0.810 78 E CB -0.187 29.621 29.700 0.181 0.000 0.738 78 E HN 0.490 nan 8.360 nan 0.000 0.467 79 L N -0.505 120.690 121.223 -0.047 0.000 2.072 79 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 79 L C 2.402 179.242 176.870 -0.049 0.000 1.079 79 L CA 1.097 55.906 54.840 -0.052 0.000 0.752 79 L CB -0.261 41.742 42.059 -0.094 0.000 0.906 79 L HN 0.046 nan 8.230 nan 0.000 0.436 80 R N -0.009 120.457 120.500 -0.056 0.000 2.316 80 R HA -0.015 4.325 4.340 -0.000 0.000 0.202 80 R C 2.092 178.373 176.300 -0.031 0.000 1.029 80 R CA 0.620 56.692 56.100 -0.047 0.000 1.018 80 R CB -0.226 30.043 30.300 -0.051 0.000 0.888 80 R HN 0.371 nan 8.270 nan 0.000 0.471 81 I N 0.779 121.335 120.570 -0.023 0.000 2.179 81 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 81 I C 0.707 176.816 176.117 -0.012 0.000 1.088 81 I CA 0.960 62.253 61.300 -0.013 0.000 1.357 81 I CB -0.178 37.821 38.000 -0.002 0.000 1.051 81 I HN 0.007 nan 8.210 nan 0.000 0.409 82 R N 2.283 122.775 120.500 -0.012 0.000 2.570 82 R HA -0.018 4.322 4.340 -0.000 0.000 0.277 82 R C 0.594 176.884 176.300 -0.017 0.000 1.039 82 R CA 0.045 56.137 56.100 -0.013 0.000 1.065 82 R CB -0.155 30.138 30.300 -0.012 0.000 0.964 82 R HN 0.208 nan 8.270 nan 0.000 0.428 83 D N 1.823 122.214 120.400 -0.015 0.000 2.103 83 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 83 D C 0.909 177.197 176.300 -0.020 0.000 0.997 83 D CA 1.358 55.349 54.000 -0.015 0.000 0.833 83 D CB -0.130 40.662 40.800 -0.012 0.000 0.961 83 D HN 0.478 nan 8.370 nan 0.000 0.447 84 N N 0.415 119.102 118.700 -0.021 0.000 2.651 84 N HA -0.076 4.664 4.740 -0.000 0.000 0.193 84 N C -0.253 175.239 175.510 -0.030 0.000 1.149 84 N CA 0.225 53.260 53.050 -0.026 0.000 0.933 84 N CB 0.294 38.764 38.487 -0.029 0.000 0.974 84 N HN 0.098 nan 8.380 nan 0.000 0.448 85 V N 1.506 121.402 119.914 -0.031 0.000 2.304 85 V HA 0.208 4.328 4.120 -0.000 0.000 0.269 85 V C 1.142 177.210 176.094 -0.045 0.000 1.036 85 V CA -0.384 61.892 62.300 -0.040 0.000 0.840 85 V CB 1.261 33.061 31.823 -0.039 0.000 1.036 85 V HN 0.050 nan 8.190 nan 0.000 0.466 86 R N 2.906 123.371 120.500 -0.057 0.000 2.265 86 R HA 0.333 4.673 4.340 -0.000 0.000 0.194 86 R C 0.497 176.763 176.300 -0.057 0.000 0.931 86 R CA 0.149 56.217 56.100 -0.054 0.000 1.032 86 R CB 0.500 30.764 30.300 -0.059 0.000 0.980 86 R HN 0.427 nan 8.270 nan 0.000 0.497 87 R N -0.098 120.356 120.500 -0.078 0.000 2.710 87 R HA 0.511 4.851 4.340 -0.000 0.000 0.270 87 R C -1.617 174.638 176.300 -0.076 0.000 1.021 87 R CA -0.788 55.272 56.100 -0.067 0.000 0.889 87 R CB 2.583 32.836 30.300 -0.078 0.000 1.243 87 R HN -0.182 nan 8.270 nan 0.000 0.464 88 V N 1.766 121.643 119.914 -0.062 0.000 2.882 88 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 88 V C -0.591 175.467 176.094 -0.059 0.000 1.273 88 V CA -0.578 61.675 62.300 -0.078 0.000 0.949 88 V CB 2.253 34.018 31.823 -0.096 0.000 1.071 88 V HN 0.798 nan 8.190 nan 0.000 0.432 89 M N 4.488 124.055 119.600 -0.054 0.000 3.568 89 M HA 0.372 4.852 4.480 -0.000 0.000 0.386 89 M C -0.866 175.408 176.300 -0.043 0.000 1.765 89 M CA -0.228 55.053 55.300 -0.030 0.000 0.568 89 M CB 0.898 33.510 32.600 0.019 0.000 1.428 89 M HN 0.493 nan 8.290 nan 0.000 0.493 90 V N 1.980 121.835 119.914 -0.098 0.000 2.621 90 V HA -0.058 4.062 4.120 -0.000 0.000 0.300 90 V C 0.060 176.124 176.094 -0.051 0.000 1.031 90 V CA 0.588 62.814 62.300 -0.125 0.000 1.210 90 V CB -0.145 31.539 31.823 -0.232 0.000 0.864 90 V HN 0.378 nan 8.190 nan 0.000 0.477 91 V N 5.482 125.421 119.914 0.041 0.000 2.680 91 V HA 0.356 4.476 4.120 -0.000 0.000 0.309 91 V C 0.171 176.428 176.094 0.272 0.000 1.052 91 V CA -1.265 61.109 62.300 0.124 0.000 0.908 91 V CB 2.071 33.959 31.823 0.108 0.000 1.001 91 V HN 0.823 nan 8.190 nan 0.000 0.431 92 K N 2.438 123.013 120.400 0.293 0.000 2.363 92 K HA 0.206 4.526 4.320 -0.000 0.000 0.289 92 K C 0.213 176.849 176.600 0.060 0.000 1.063 92 K CA 0.002 56.410 56.287 0.201 0.000 0.967 92 K CB 0.277 32.858 32.500 0.136 0.000 0.987 92 K HN 0.787 nan 8.250 nan 0.000 0.473 93 S N 3.558 119.255 115.700 -0.005 0.000 2.544 93 S HA -0.025 4.445 4.470 -0.000 0.000 0.290 93 S C -0.034 174.577 174.600 0.019 0.000 1.276 93 S CA -0.089 58.130 58.200 0.031 0.000 1.075 93 S CB 0.693 63.901 63.200 0.012 0.000 0.849 93 S HN 0.569 nan 8.310 nan 0.000 0.494 94 Q N 0.833 120.668 119.800 0.059 0.000 2.333 94 Q HA 0.357 4.697 4.340 -0.000 0.000 0.266 94 Q C -0.514 175.526 176.000 0.067 0.000 1.053 94 Q CA -0.895 54.939 55.803 0.051 0.000 0.890 94 Q CB 0.947 29.719 28.738 0.056 0.000 1.337 94 Q HN 0.591 nan 8.270 nan 0.000 0.474 95 E N 1.825 122.066 120.200 0.069 0.000 2.052 95 E HA 0.210 4.560 4.350 -0.000 0.000 0.283 95 E C -2.360 174.311 176.600 0.117 0.000 1.071 95 E CA -1.768 54.681 56.400 0.081 0.000 0.851 95 E CB 0.410 30.157 29.700 0.078 0.000 1.066 95 E HN 0.133 nan 8.360 nan 0.000 0.396 96 P HA -0.102 nan 4.420 nan 0.000 0.255 96 P C -1.280 176.107 177.300 0.146 0.000 1.151 96 P CA 0.628 63.793 63.100 0.108 0.000 0.767 96 P CB -0.086 31.650 31.700 0.060 0.000 0.736 97 F N 5.407 125.365 119.950 0.012 0.000 2.436 97 F HA 0.559 5.086 4.527 -0.000 0.000 0.340 97 F C -0.289 175.514 175.800 0.006 0.000 1.113 97 F CA -0.751 57.254 58.000 0.009 0.000 1.022 97 F CB 0.824 39.831 39.000 0.011 0.000 1.128 97 F HN 0.110 nan 8.300 nan 0.000 0.466 98 L N 3.681 124.760 121.223 -0.241 0.000 2.434 98 L HA 1.005 5.345 4.340 -0.000 0.000 0.260 98 L C -1.067 175.673 176.870 -0.218 0.000 0.983 98 L CA -0.958 53.806 54.840 -0.127 0.000 0.820 98 L CB 1.352 43.363 42.059 -0.080 0.000 1.361 98 L HN 0.590 nan 8.230 nan 0.000 0.410 99 A N 1.256 124.022 122.820 -0.089 0.000 2.282 99 A HA 0.628 4.948 4.320 -0.000 0.000 0.324 99 A C 0.480 178.029 177.584 -0.059 0.000 1.119 99 A CA -0.044 51.946 52.037 -0.077 0.000 0.880 99 A CB 0.667 19.666 19.000 -0.003 0.000 1.294 99 A HN 1.160 nan 8.150 nan 0.000 0.493 100 N N -2.276 116.395 118.700 -0.048 0.000 2.776 100 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 100 N C 0.246 175.726 175.510 -0.050 0.000 1.112 100 N CA 0.091 53.118 53.050 -0.038 0.000 0.733 100 N CB -1.016 37.456 38.487 -0.026 0.000 1.097 100 N HN 1.191 nan 8.380 nan 0.000 0.558 101 A N 0.000 122.777 122.820 -0.072 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 101 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486