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 1vov_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.294 176.300 -0.010 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 9 N N 0.883 119.576 118.700 -0.012 0.000 4.088 9 N HA -0.169 4.571 4.740 0.000 0.000 0.318 9 N C -1.698 173.806 175.510 -0.009 0.000 2.184 9 N CA 0.768 53.812 53.050 -0.011 0.000 3.032 9 N CB -0.015 38.468 38.487 -0.007 0.000 0.280 9 N HN 0.422 nan 8.380 nan 0.000 0.793 10 L N 1.501 122.719 121.223 -0.010 0.000 2.545 10 L HA 0.312 4.652 4.340 0.000 0.000 0.258 10 L C 0.771 177.641 176.870 -0.000 0.000 0.942 10 L CA -0.314 54.524 54.840 -0.004 0.000 0.855 10 L CB 2.086 44.140 42.059 -0.008 0.000 1.374 10 L HN 0.652 nan 8.230 nan 0.000 0.411 11 S N 2.178 117.882 115.700 0.007 0.000 2.421 11 S HA 0.081 4.551 4.470 0.000 0.000 0.224 11 S C 1.434 176.047 174.600 0.021 0.000 1.035 11 S CA 0.826 59.032 58.200 0.011 0.000 0.953 11 S CB 0.236 63.441 63.200 0.009 0.000 0.810 11 S HN 0.749 nan 8.310 nan 0.000 0.497 12 A N 0.934 123.771 122.820 0.028 0.000 2.258 12 A HA 0.250 4.570 4.320 0.000 0.000 0.206 12 A C 1.557 179.188 177.584 0.078 0.000 1.222 12 A CA 0.308 52.372 52.037 0.045 0.000 0.822 12 A CB -0.628 18.398 19.000 0.044 0.000 0.804 12 A HN 0.480 nan 8.150 nan 0.000 0.483 13 L N -1.411 119.846 121.223 0.055 0.000 2.558 13 L HA 0.002 4.342 4.340 0.000 0.000 0.225 13 L C 2.200 179.115 176.870 0.076 0.000 1.128 13 L CA 0.578 55.451 54.840 0.055 0.000 0.868 13 L CB -0.210 41.830 42.059 -0.031 0.000 1.006 13 L HN 0.565 nan 8.230 nan 0.000 0.454 14 K N 0.348 120.781 120.400 0.056 0.000 1.969 14 K HA -0.270 4.050 4.320 0.000 0.000 0.223 14 K C 2.201 178.837 176.600 0.060 0.000 1.048 14 K CA 1.481 57.794 56.287 0.044 0.000 0.983 14 K CB -0.242 32.275 32.500 0.029 0.000 0.738 14 K HN 0.051 nan 8.250 nan 0.000 0.446 15 R N 0.068 120.601 120.500 0.055 0.000 2.193 15 R HA -0.159 4.181 4.340 0.000 0.000 0.229 15 R C 2.236 178.575 176.300 0.065 0.000 1.110 15 R CA 1.326 57.451 56.100 0.042 0.000 0.988 15 R CB -0.580 29.730 30.300 0.017 0.000 0.871 15 R HN 0.511 nan 8.270 nan 0.000 0.458 16 H N 0.937 120.007 119.070 -0.001 0.000 2.326 16 H HA 0.018 4.574 4.556 0.000 0.000 0.301 16 H C 0.400 175.728 175.328 -0.000 0.000 1.081 16 H CA 1.246 57.294 56.048 -0.000 0.000 1.334 16 H CB 0.097 29.859 29.762 -0.000 0.000 1.385 16 H HN 0.033 nan 8.280 nan 0.000 0.504 17 R N 1.343 121.965 120.500 0.204 0.000 4.739 17 R HA 0.017 4.357 4.340 0.000 0.000 0.203 17 R C 0.794 177.139 176.300 0.074 0.000 2.125 17 R CA 0.215 56.380 56.100 0.108 0.000 1.743 17 R CB 0.130 30.455 30.300 0.043 0.000 1.271 17 R HN 0.589 nan 8.270 nan 0.000 0.746 18 Q N -1.803 118.042 119.800 0.076 0.000 2.398 18 Q HA -0.010 4.330 4.340 0.000 0.000 0.238 18 Q C 1.580 177.596 176.000 0.027 0.000 0.761 18 Q CA 0.396 56.222 55.803 0.038 0.000 0.960 18 Q CB 0.525 29.279 28.738 0.025 0.000 1.288 18 Q HN 0.356 nan 8.270 nan 0.000 0.503 19 S N 1.224 116.938 115.700 0.024 0.000 2.507 19 S HA -0.081 4.389 4.470 0.000 0.000 0.235 19 S C 1.779 176.391 174.600 0.020 0.000 0.988 19 S CA 0.448 58.651 58.200 0.006 0.000 0.944 19 S CB -0.171 63.014 63.200 -0.026 0.000 0.762 19 S HN 0.321 nan 8.310 nan 0.000 0.526 20 L N 0.887 122.133 121.223 0.039 0.000 2.017 20 L HA 0.009 4.349 4.340 0.000 0.000 0.208 20 L C 1.528 178.411 176.870 0.021 0.000 1.073 20 L CA 1.525 56.386 54.840 0.035 0.000 0.745 20 L CB -0.166 41.917 42.059 0.040 0.000 0.894 20 L HN 0.216 nan 8.230 nan 0.000 0.432 21 K N -0.983 119.428 120.400 0.018 0.000 2.576 21 K HA 0.093 4.412 4.320 0.000 0.000 0.209 21 K C 1.262 177.867 176.600 0.008 0.000 1.049 21 K CA -0.207 56.087 56.287 0.012 0.000 1.140 21 K CB 0.469 32.976 32.500 0.011 0.000 0.871 21 K HN 0.235 nan 8.250 nan 0.000 0.479 22 R N 0.663 121.168 120.500 0.007 0.000 2.087 22 R HA 0.073 4.413 4.340 0.000 0.000 0.216 22 R C 1.729 178.030 176.300 0.002 0.000 1.114 22 R CA 0.687 56.789 56.100 0.003 0.000 1.002 22 R CB 0.281 30.580 30.300 -0.001 0.000 0.903 22 R HN -0.088 nan 8.270 nan 0.000 0.445 23 R N 1.086 121.588 120.500 0.003 0.000 2.285 23 R HA -0.053 4.287 4.340 0.000 0.000 0.213 23 R C 1.954 178.257 176.300 0.003 0.000 1.068 23 R CA 0.359 56.461 56.100 0.003 0.000 1.004 23 R CB -0.694 29.609 30.300 0.004 0.000 0.873 23 R HN 0.212 nan 8.270 nan 0.000 0.467 24 L N 0.261 121.486 121.223 0.004 0.000 1.997 24 L HA -0.247 4.093 4.340 0.000 0.000 0.216 24 L C 2.106 178.978 176.870 0.003 0.000 1.074 24 L CA 2.120 56.962 54.840 0.004 0.000 0.763 24 L CB -0.266 41.796 42.059 0.004 0.000 0.890 24 L HN 0.078 nan 8.230 nan 0.000 0.434 25 R N -0.988 119.514 120.500 0.002 0.000 2.173 25 R HA 0.012 4.352 4.340 0.000 0.000 0.208 25 R C 2.085 178.386 176.300 0.002 0.000 1.035 25 R CA 0.646 56.748 56.100 0.002 0.000 1.004 25 R CB -0.219 30.082 30.300 0.001 0.000 0.917 25 R HN 0.452 nan 8.270 nan 0.000 0.462 26 N N 1.153 119.854 118.700 0.002 0.000 2.036 26 N HA -0.241 4.499 4.740 0.000 0.000 0.195 26 N C 1.415 176.927 175.510 0.003 0.000 1.037 26 N CA 1.579 54.630 53.050 0.002 0.000 0.855 26 N CB -0.274 38.214 38.487 0.001 0.000 1.033 26 N HN 0.078 nan 8.380 nan 0.000 0.423 27 K N 1.328 121.729 120.400 0.003 0.000 2.052 27 K HA -0.155 4.165 4.320 0.000 0.000 0.215 27 K C 1.820 178.422 176.600 0.003 0.000 1.053 27 K CA 1.932 58.221 56.287 0.003 0.000 0.934 27 K CB -0.782 31.720 32.500 0.003 0.000 0.717 27 K HN 0.190 nan 8.250 nan 0.000 0.450 28 A N 0.436 123.258 122.820 0.003 0.000 1.933 28 A HA -0.195 4.125 4.320 0.000 0.000 0.218 28 A C 1.923 179.509 177.584 0.003 0.000 1.175 28 A CA 2.017 54.055 52.037 0.003 0.000 0.628 28 A CB -0.475 18.527 19.000 0.003 0.000 0.814 28 A HN 0.471 nan 8.150 nan 0.000 0.444 29 K N 0.037 120.439 120.400 0.004 0.000 1.985 29 K HA -0.154 4.166 4.320 0.000 0.000 0.210 29 K C 2.008 178.611 176.600 0.005 0.000 1.047 29 K CA 1.862 58.151 56.287 0.004 0.000 0.932 29 K CB -0.241 32.262 32.500 0.005 0.000 0.716 29 K HN 0.384 nan 8.250 nan 0.000 0.439 30 K N 0.936 121.339 120.400 0.005 0.000 2.148 30 K HA -0.079 4.241 4.320 0.000 0.000 0.204 30 K C 2.397 178.999 176.600 0.004 0.000 1.050 30 K CA 1.429 57.719 56.287 0.005 0.000 0.942 30 K CB -0.101 32.402 32.500 0.005 0.000 0.724 30 K HN 0.207 nan 8.250 nan 0.000 0.446 31 S N 1.351 117.053 115.700 0.003 0.000 2.359 31 S HA -0.217 4.253 4.470 0.000 0.000 0.224 31 S C 2.339 176.940 174.600 0.003 0.000 1.035 31 S CA 1.164 59.366 58.200 0.003 0.000 1.018 31 S CB -0.544 62.657 63.200 0.003 0.000 0.876 31 S HN 0.298 nan 8.310 nan 0.000 0.448 32 A N 1.972 124.794 122.820 0.003 0.000 1.933 32 A HA 0.071 4.391 4.320 0.000 0.000 0.218 32 A C 2.256 179.842 177.584 0.003 0.000 1.175 32 A CA 1.483 53.522 52.037 0.003 0.000 0.628 32 A CB -0.875 18.127 19.000 0.003 0.000 0.814 32 A HN 0.609 nan 8.150 nan 0.000 0.444 33 I N -0.391 120.181 120.570 0.004 0.000 2.127 33 I HA -0.322 3.848 4.170 0.000 0.000 0.241 33 I C 2.462 178.581 176.117 0.003 0.000 1.075 33 I CA 1.901 63.203 61.300 0.004 0.000 1.334 33 I CB -0.402 37.600 38.000 0.005 0.000 1.040 33 I HN 0.291 nan 8.210 nan 0.000 0.405 34 K N 0.507 120.908 120.400 0.003 0.000 2.020 34 K HA -0.174 4.146 4.320 0.000 0.000 0.212 34 K C 2.050 178.651 176.600 0.002 0.000 1.050 34 K CA 2.214 58.502 56.287 0.002 0.000 0.929 34 K CB -0.659 31.842 32.500 0.002 0.000 0.714 34 K HN 0.284 nan 8.250 nan 0.000 0.443 35 T N 1.651 116.206 114.554 0.002 0.000 2.803 35 T HA -0.086 4.264 4.350 0.000 0.000 0.269 35 T C 1.617 176.318 174.700 0.001 0.000 1.052 35 T CA 1.044 63.145 62.100 0.001 0.000 1.136 35 T CB -0.097 68.772 68.868 0.002 0.000 0.864 35 T HN 0.120 nan 8.240 nan 0.000 0.467 36 L N 0.502 121.726 121.223 0.001 0.000 2.591 36 L HA 0.184 4.524 4.340 0.000 0.000 0.228 36 L C 1.971 178.841 176.870 0.001 0.000 1.133 36 L CA 0.346 55.187 54.840 0.001 0.000 0.880 36 L CB 0.023 42.083 42.059 0.002 0.000 1.033 36 L HN 0.172 nan 8.230 nan 0.000 0.450 37 S N -1.035 114.665 115.700 0.001 0.000 2.512 37 S HA 0.076 4.546 4.470 0.000 0.000 0.216 37 S C 1.646 176.246 174.600 -0.000 0.000 1.006 37 S CA -0.163 58.037 58.200 0.000 0.000 0.915 37 S CB 0.461 63.661 63.200 0.000 0.000 0.824 37 S HN 0.292 nan 8.310 nan 0.000 0.497 38 K N 1.724 122.124 120.400 0.000 0.000 1.973 38 K HA 0.018 4.338 4.320 0.000 0.000 0.210 38 K C 0.113 176.713 176.600 -0.000 0.000 1.045 38 K CA 0.796 57.083 56.287 0.000 0.000 0.937 38 K CB -0.072 32.428 32.500 0.000 0.000 0.721 38 K HN 0.073 nan 8.250 nan 0.000 0.438 39 K N 0.936 121.336 120.400 -0.000 0.000 2.395 39 K HA 0.066 4.386 4.320 0.000 0.000 0.283 39 K C 0.184 176.784 176.600 -0.001 0.000 1.068 39 K CA 0.497 56.784 56.287 -0.000 0.000 1.039 39 K CB 1.085 33.585 32.500 -0.000 0.000 0.924 39 K HN 0.368 nan 8.250 nan 0.000 0.468 40 A N 1.671 124.490 122.820 -0.001 0.000 2.025 40 A HA 0.083 4.403 4.320 0.000 0.000 0.162 40 A C 0.860 178.443 177.584 -0.001 0.000 1.995 40 A CA 0.121 52.157 52.037 -0.001 0.000 1.547 40 A CB 0.432 19.431 19.000 -0.001 0.000 1.629 40 A HN 0.327 nan 8.150 nan 0.000 0.309 41 V N -0.601 119.312 119.914 -0.001 0.000 3.161 41 V HA 0.053 4.173 4.120 0.000 0.000 0.228 41 V C 2.023 178.116 176.094 -0.001 0.000 1.415 41 V CA 1.131 63.431 62.300 -0.001 0.000 1.285 41 V CB 0.079 31.901 31.823 -0.001 0.000 1.100 41 V HN 0.515 nan 8.190 nan 0.000 0.478 42 Q N 0.585 120.384 119.800 -0.001 0.000 2.135 42 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 42 Q C 1.829 177.829 176.000 -0.000 0.000 0.981 42 Q CA 1.772 57.575 55.803 -0.001 0.000 0.856 42 Q CB -0.070 28.667 28.738 -0.000 0.000 0.902 42 Q HN 0.610 nan 8.270 nan 0.000 0.425 43 L N -0.075 121.148 121.223 -0.000 0.000 2.627 43 L HA 0.115 4.455 4.340 0.000 0.000 0.233 43 L C 1.088 177.958 176.870 -0.000 0.000 1.144 43 L CA 0.226 55.066 54.840 -0.000 0.000 0.892 43 L CB 0.051 42.110 42.059 -0.000 0.000 1.039 43 L HN 0.191 nan 8.230 nan 0.000 0.442 44 A N -1.115 121.704 122.820 -0.001 0.000 2.594 44 A HA 0.095 4.415 4.320 0.000 0.000 0.287 44 A C 1.732 179.316 177.584 -0.001 0.000 1.227 44 A CA -0.320 51.717 52.037 -0.001 0.000 0.952 44 A CB 0.183 19.183 19.000 -0.001 0.000 1.161 44 A HN 0.333 nan 8.150 nan 0.000 0.524 45 Q N 0.545 120.344 119.800 -0.001 0.000 1.993 45 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 45 Q C 1.566 177.565 176.000 -0.000 0.000 0.984 45 Q CA 2.351 58.153 55.803 -0.001 0.000 0.837 45 Q CB -0.056 28.682 28.738 -0.000 0.000 0.902 45 Q HN 0.783 nan 8.270 nan 0.000 0.423 46 E N -1.367 118.832 120.200 -0.000 0.000 2.028 46 E HA -0.025 4.325 4.350 0.000 0.000 0.190 46 E C 0.627 177.227 176.600 -0.000 0.000 0.984 46 E CA 0.794 57.194 56.400 -0.000 0.000 0.800 46 E CB 0.185 29.885 29.700 -0.000 0.000 0.758 46 E HN 0.540 nan 8.360 nan 0.000 0.448 47 G N 0.981 109.781 108.800 -0.000 0.000 2.767 47 G HA2 -0.070 3.890 3.960 0.000 0.000 0.228 47 G HA3 -0.070 3.890 3.960 0.000 0.000 0.228 47 G C -0.568 174.332 174.900 -0.001 0.000 1.271 47 G CA -0.739 44.361 45.100 -0.001 0.000 1.029 47 G HN -0.094 nan 8.290 nan 0.000 0.543 48 K N -0.163 120.237 120.400 -0.000 0.000 2.118 48 K HA 0.739 5.059 4.320 0.000 0.000 0.264 48 K C 0.949 177.549 176.600 -0.001 0.000 1.000 48 K CA 0.227 56.513 56.287 -0.000 0.000 0.929 48 K CB 1.861 34.360 32.500 -0.000 0.000 1.021 48 K HN 0.414 nan 8.250 nan 0.000 0.463 49 A N 1.304 124.124 122.820 -0.000 0.000 1.999 49 A HA 0.034 4.354 4.320 0.000 0.000 0.190 49 A C 1.391 178.974 177.584 -0.000 0.000 1.737 49 A CA -0.190 51.846 52.037 -0.001 0.000 1.257 49 A CB -0.042 18.958 19.000 -0.001 0.000 1.401 49 A HN 0.840 nan 8.150 nan 0.000 0.430 50 E N 0.723 120.923 120.200 -0.000 0.000 2.279 50 E HA -0.276 4.074 4.350 0.000 0.000 0.205 50 E C 1.296 177.895 176.600 -0.000 0.000 1.028 50 E CA 1.748 58.148 56.400 -0.000 0.000 0.830 50 E CB -0.044 29.656 29.700 -0.000 0.000 0.736 50 E HN 0.911 nan 8.360 nan 0.000 0.478 51 E N -1.928 118.272 120.200 -0.000 0.000 2.603 51 E HA 0.256 4.606 4.350 0.000 0.000 0.224 51 E C 1.638 178.238 176.600 -0.000 0.000 0.896 51 E CA 0.452 56.852 56.400 -0.000 0.000 1.224 51 E CB 0.245 29.945 29.700 -0.000 0.000 1.206 51 E HN 0.105 nan 8.360 nan 0.000 0.576 52 A N 1.959 124.778 122.820 -0.001 0.000 2.070 52 A HA -0.092 4.228 4.320 0.000 0.000 0.220 52 A C 2.224 179.808 177.584 -0.001 0.000 1.159 52 A CA 1.275 53.312 52.037 -0.001 0.000 0.656 52 A CB -0.542 18.457 19.000 -0.001 0.000 0.800 52 A HN 0.267 nan 8.150 nan 0.000 0.453 53 L N -1.946 119.277 121.223 -0.001 0.000 2.313 53 L HA 0.206 4.546 4.340 0.000 0.000 0.214 53 L C 1.852 178.721 176.870 -0.001 0.000 1.119 53 L CA 1.878 56.718 54.840 -0.001 0.000 0.809 53 L CB -0.863 41.196 42.059 -0.001 0.000 0.933 53 L HN 0.107 nan 8.230 nan 0.000 0.449 54 K N 1.096 121.495 120.400 -0.001 0.000 2.362 54 K HA 0.044 4.364 4.320 0.000 0.000 0.200 54 K C 1.805 178.404 176.600 -0.000 0.000 1.046 54 K CA 0.984 57.271 56.287 -0.000 0.000 0.952 54 K CB -0.472 32.028 32.500 -0.000 0.000 0.753 54 K HN 0.435 nan 8.250 nan 0.000 0.466 55 I N 0.585 121.154 120.570 -0.001 0.000 2.700 55 I HA -0.245 3.925 4.170 0.000 0.000 0.261 55 I C 2.221 178.338 176.117 -0.001 0.000 1.219 55 I CA 0.532 61.831 61.300 -0.001 0.000 1.463 55 I CB -0.364 37.635 38.000 -0.001 0.000 1.092 55 I HN 0.309 nan 8.210 nan 0.000 0.452 56 M N 1.074 120.673 119.600 -0.001 0.000 2.195 56 M HA -0.227 4.253 4.480 0.000 0.000 0.260 56 M C 1.772 178.071 176.300 -0.002 0.000 1.066 56 M CA 2.170 57.469 55.300 -0.002 0.000 1.089 56 M CB -0.419 32.180 32.600 -0.002 0.000 1.377 56 M HN 0.244 nan 8.290 nan 0.000 0.411 57 R N -2.139 118.361 120.500 -0.001 0.000 2.556 57 R HA 0.056 4.396 4.340 0.000 0.000 0.276 57 R C 1.654 177.954 176.300 0.001 0.000 0.931 57 R CA 0.015 56.115 56.100 0.000 0.000 1.061 57 R CB 0.196 30.497 30.300 0.001 0.000 1.432 57 R HN 0.044 nan 8.270 nan 0.000 0.547 58 K N 1.298 121.699 120.400 0.001 0.000 2.283 58 K HA 0.064 4.384 4.320 0.000 0.000 0.202 58 K C 1.376 177.976 176.600 0.001 0.000 1.048 58 K CA 1.575 57.862 56.287 0.001 0.000 0.948 58 K CB 0.195 32.696 32.500 0.001 0.000 0.742 58 K HN 0.174 nan 8.250 nan 0.000 0.458 59 A N -0.628 122.192 122.820 0.000 0.000 2.287 59 A HA 0.130 4.450 4.320 0.000 0.000 0.214 59 A C 1.835 179.419 177.584 0.000 0.000 1.228 59 A CA 0.211 52.248 52.037 0.000 0.000 0.939 59 A CB -0.219 18.781 19.000 -0.001 0.000 0.992 59 A HN 0.403 nan 8.150 nan 0.000 0.502 60 E N 0.248 120.448 120.200 -0.000 0.000 2.047 60 E HA -0.160 4.190 4.350 0.000 0.000 0.191 60 E C 1.980 178.582 176.600 0.003 0.000 0.987 60 E CA 1.386 57.786 56.400 -0.000 0.000 0.799 60 E CB -0.173 29.527 29.700 -0.001 0.000 0.752 60 E HN 0.444 nan 8.360 nan 0.000 0.449 61 S N 0.176 115.879 115.700 0.004 0.000 2.440 61 S HA -0.130 4.340 4.470 0.000 0.000 0.238 61 S C 2.011 176.616 174.600 0.008 0.000 1.010 61 S CA 0.815 59.019 58.200 0.006 0.000 0.972 61 S CB -0.394 62.809 63.200 0.005 0.000 0.774 61 S HN 0.339 nan 8.310 nan 0.000 0.501 62 L N 0.247 121.474 121.223 0.007 0.000 2.021 62 L HA -0.081 4.259 4.340 0.000 0.000 0.215 62 L C 0.873 177.750 176.870 0.012 0.000 1.074 62 L CA 1.351 56.195 54.840 0.008 0.000 0.760 62 L CB -0.374 41.688 42.059 0.005 0.000 0.889 62 L HN 0.381 nan 8.230 nan 0.000 0.433 63 I N -1.723 118.855 120.570 0.013 0.000 2.900 63 I HA 0.154 4.324 4.170 0.000 0.000 0.331 63 I C -0.436 175.696 176.117 0.026 0.000 1.427 63 I CA 0.032 61.346 61.300 0.022 0.000 0.836 63 I CB 0.437 38.449 38.000 0.020 0.000 2.115 63 I HN 0.044 nan 8.210 nan 0.000 0.578 64 D N 0.303 120.719 120.400 0.025 0.000 1.979 64 D HA 0.005 4.645 4.640 0.000 0.000 0.399 64 D C 1.531 177.848 176.300 0.028 0.000 1.016 64 D CA 0.104 54.120 54.000 0.027 0.000 0.928 64 D CB 0.951 41.758 40.800 0.012 0.000 1.739 64 D HN 0.178 nan 8.370 nan 0.000 0.537 65 K N 1.489 121.901 120.400 0.021 0.000 1.993 65 K HA 0.140 4.460 4.320 0.000 0.000 0.220 65 K C 0.578 177.190 176.600 0.019 0.000 1.028 65 K CA 0.959 57.257 56.287 0.017 0.000 0.994 65 K CB -0.006 32.501 32.500 0.012 0.000 0.788 65 K HN -0.041 nan 8.250 nan 0.000 0.445 66 A N 0.298 123.128 122.820 0.016 0.000 2.798 66 A HA 0.519 4.839 4.320 0.000 0.000 0.316 66 A C -0.233 177.362 177.584 0.017 0.000 1.506 66 A CA 0.200 52.244 52.037 0.013 0.000 1.162 66 A CB 0.181 19.186 19.000 0.008 0.000 1.138 66 A HN 0.514 nan 8.150 nan 0.000 0.532 67 A N 2.361 125.196 122.820 0.025 0.000 2.524 67 A HA 0.335 4.655 4.320 0.000 0.000 0.267 67 A C 0.757 178.351 177.584 0.016 0.000 0.881 67 A CA -0.137 51.921 52.037 0.035 0.000 1.077 67 A CB -0.067 18.975 19.000 0.070 0.000 1.220 67 A HN 0.568 nan 8.150 nan 0.000 0.488 68 K N 0.117 120.511 120.400 -0.010 0.000 2.469 68 K HA 0.242 4.562 4.320 0.000 0.000 0.201 68 K C 1.316 177.874 176.600 -0.070 0.000 1.028 68 K CA 0.671 56.927 56.287 -0.051 0.000 1.170 68 K CB -0.005 32.479 32.500 -0.026 0.000 0.874 68 K HN 0.483 nan 8.250 nan 0.000 0.507 69 G N -0.310 108.459 108.800 -0.052 0.000 2.543 69 G HA2 0.081 4.041 3.960 0.000 0.000 0.221 69 G HA3 0.081 4.041 3.960 0.000 0.000 0.221 69 G C -0.428 174.435 174.900 -0.062 0.000 1.902 69 G CA 0.119 45.191 45.100 -0.047 0.000 0.838 69 G HN 0.312 nan 8.290 nan 0.000 0.650 70 S N -2.140 113.537 115.700 -0.038 0.000 2.563 70 S HA 0.683 5.153 4.470 0.000 0.000 0.279 70 S C -0.575 174.022 174.600 -0.006 0.000 1.155 70 S CA 0.168 58.348 58.200 -0.033 0.000 0.928 70 S CB 1.954 65.136 63.200 -0.031 0.000 1.107 70 S HN 0.393 nan 8.310 nan 0.000 0.462 71 T N 1.706 116.267 114.554 0.012 0.000 3.579 71 T HA 0.380 4.730 4.350 0.000 0.000 0.182 71 T C 0.516 175.237 174.700 0.034 0.000 0.819 71 T CA 0.113 62.228 62.100 0.024 0.000 0.959 71 T CB -0.343 68.547 68.868 0.036 0.000 1.037 71 T HN 0.522 nan 8.240 nan 0.000 0.303 72 L N -1.296 119.966 121.223 0.065 0.000 2.824 72 L HA 0.381 4.721 4.340 0.000 0.000 0.284 72 L C 0.684 177.630 176.870 0.128 0.000 1.031 72 L CA 0.057 54.936 54.840 0.065 0.000 1.226 72 L CB 0.197 42.279 42.059 0.039 0.000 2.283 72 L HN 0.497 nan 8.230 nan 0.000 0.569 73 H N 1.324 120.392 119.070 -0.004 0.000 1.452 73 H HA -0.342 4.214 4.556 0.000 0.000 0.090 73 H C 1.067 176.393 175.328 -0.003 0.000 2.899 73 H CA 1.556 57.602 56.048 -0.003 0.000 1.901 73 H CB -0.352 29.408 29.762 -0.004 0.000 2.257 73 H HN 0.189 nan 8.280 nan 0.000 0.961 74 K N -3.084 117.202 120.400 -0.191 0.000 10.248 74 K HA -0.303 4.017 4.320 0.000 0.000 0.479 74 K C 0.549 177.043 176.600 -0.177 0.000 0.461 74 K CA 1.880 58.086 56.287 -0.136 0.000 1.712 74 K CB -1.408 31.084 32.500 -0.014 0.000 0.800 74 K HN 0.657 nan 8.250 nan 0.000 1.182 75 N N 0.912 119.553 118.700 -0.100 0.000 2.376 75 N HA 0.263 5.003 4.740 0.000 0.000 0.249 75 N C -0.106 175.358 175.510 -0.077 0.000 1.140 75 N CA 0.724 53.726 53.050 -0.080 0.000 0.870 75 N CB 1.076 39.538 38.487 -0.043 0.000 1.124 75 N HN 0.427 nan 8.380 nan 0.000 0.505 76 A N -0.058 122.694 122.820 -0.114 0.000 2.507 76 A HA 0.565 4.885 4.320 0.000 0.000 0.270 76 A C 0.955 178.487 177.584 -0.086 0.000 1.318 76 A CA -0.106 51.888 52.037 -0.073 0.000 0.924 76 A CB 0.258 19.237 19.000 -0.035 0.000 1.061 76 A HN 0.146 nan 8.150 nan 0.000 0.516 77 A N -1.733 121.021 122.820 -0.109 0.000 3.066 77 A HA 0.656 4.976 4.320 0.000 0.000 0.194 77 A C 0.432 177.974 177.584 -0.071 0.000 0.972 77 A CA 0.805 52.790 52.037 -0.086 0.000 1.183 77 A CB -0.495 18.436 19.000 -0.115 0.000 1.269 77 A HN 1.399 nan 8.150 nan 0.000 0.567 78 A N -0.572 122.214 122.820 -0.056 0.000 1.583 78 A HA 0.223 4.543 4.320 0.000 0.000 0.191 78 A C 1.527 179.092 177.584 -0.032 0.000 2.021 78 A CA 0.850 52.862 52.037 -0.043 0.000 1.623 78 A CB -0.421 18.550 19.000 -0.049 0.000 1.582 78 A HN 0.354 nan 8.150 nan 0.000 0.283 79 R N 0.391 120.871 120.500 -0.033 0.000 2.126 79 R HA -0.123 4.217 4.340 0.000 0.000 0.224 79 R C 2.062 178.351 176.300 -0.018 0.000 1.128 79 R CA 1.893 57.978 56.100 -0.024 0.000 0.895 79 R CB -0.292 29.994 30.300 -0.022 0.000 0.817 79 R HN 0.307 nan 8.270 nan 0.000 0.435 80 R N 1.233 121.723 120.500 -0.017 0.000 2.139 80 R HA -0.129 4.211 4.340 0.000 0.000 0.243 80 R C 2.132 178.425 176.300 -0.012 0.000 1.145 80 R CA 1.394 57.486 56.100 -0.013 0.000 0.976 80 R CB -0.511 29.782 30.300 -0.011 0.000 0.866 80 R HN 0.437 nan 8.270 nan 0.000 0.449 81 K N 0.648 121.039 120.400 -0.016 0.000 1.977 81 K HA -0.141 4.179 4.320 0.000 0.000 0.218 81 K C 2.061 178.654 176.600 -0.011 0.000 1.051 81 K CA 2.235 58.514 56.287 -0.014 0.000 0.953 81 K CB -0.347 32.142 32.500 -0.018 0.000 0.727 81 K HN 0.284 nan 8.250 nan 0.000 0.445 82 S N 0.835 116.528 115.700 -0.012 0.000 2.507 82 S HA -0.051 4.419 4.470 0.000 0.000 0.235 82 S C 1.775 176.370 174.600 -0.008 0.000 0.988 82 S CA 0.551 58.745 58.200 -0.010 0.000 0.944 82 S CB -0.103 63.090 63.200 -0.011 0.000 0.762 82 S HN 0.213 nan 8.310 nan 0.000 0.526 83 R N 0.819 121.314 120.500 -0.009 0.000 2.043 83 R HA 0.302 4.642 4.340 0.000 0.000 0.221 83 R C 2.303 178.599 176.300 -0.006 0.000 1.196 83 R CA 1.120 57.216 56.100 -0.007 0.000 0.949 83 R CB -0.789 29.507 30.300 -0.008 0.000 0.838 83 R HN 0.315 nan 8.270 nan 0.000 0.446 84 L N 0.763 121.983 121.223 -0.006 0.000 2.129 84 L HA -0.211 4.129 4.340 0.000 0.000 0.212 84 L C 2.552 179.419 176.870 -0.004 0.000 1.087 84 L CA 1.333 56.170 54.840 -0.005 0.000 0.757 84 L CB -0.321 41.735 42.059 -0.005 0.000 0.896 84 L HN 0.334 nan 8.230 nan 0.000 0.434 85 M N -1.389 118.208 119.600 -0.005 0.000 2.476 85 M HA -0.144 4.336 4.480 0.000 0.000 0.262 85 M C 2.214 178.511 176.300 -0.004 0.000 1.079 85 M CA 1.281 56.578 55.300 -0.005 0.000 1.104 85 M CB -0.057 32.539 32.600 -0.005 0.000 1.409 85 M HN 0.164 nan 8.290 nan 0.000 0.467 86 R N -0.184 120.314 120.500 -0.004 0.000 2.279 86 R HA 0.068 4.408 4.340 0.000 0.000 0.195 86 R C 1.687 177.985 176.300 -0.003 0.000 0.905 86 R CA 0.184 56.281 56.100 -0.004 0.000 1.044 86 R CB 0.409 30.706 30.300 -0.004 0.000 1.056 86 R HN 0.135 nan 8.270 nan 0.000 0.535 87 K N 0.283 120.681 120.400 -0.004 0.000 2.281 87 K HA -0.074 4.246 4.320 0.000 0.000 0.203 87 K C 1.249 177.847 176.600 -0.003 0.000 1.046 87 K CA 1.519 57.804 56.287 -0.003 0.000 0.938 87 K CB 0.261 32.760 32.500 -0.003 0.000 0.737 87 K HN 0.159 nan 8.250 nan 0.000 0.458 88 V N -2.450 117.462 119.914 -0.003 0.000 3.214 88 V HA 0.270 4.390 4.120 0.000 0.000 0.330 88 V C 1.198 177.291 176.094 -0.002 0.000 1.403 88 V CA -0.304 61.994 62.300 -0.002 0.000 1.143 88 V CB 0.388 32.210 31.823 -0.002 0.000 1.098 88 V HN -0.060 nan 8.190 nan 0.000 0.463 89 R N 1.264 121.763 120.500 -0.002 0.000 2.249 89 R HA 0.017 4.357 4.340 0.000 0.000 0.230 89 R C 1.768 178.066 176.300 -0.002 0.000 1.121 89 R CA 1.722 57.821 56.100 -0.002 0.000 0.997 89 R CB -0.245 30.053 30.300 -0.002 0.000 0.867 89 R HN 0.748 nan 8.270 nan 0.000 0.465 90 Q N -1.488 118.311 119.800 -0.002 0.000 2.064 90 Q HA 0.217 4.557 4.340 0.000 0.000 0.213 90 Q C -0.072 175.927 176.000 -0.001 0.000 0.779 90 Q CA -0.031 55.772 55.803 -0.001 0.000 1.032 90 Q CB 1.067 29.805 28.738 -0.001 0.000 1.203 90 Q HN 0.228 nan 8.270 nan 0.000 0.457 91 L N 0.102 121.324 121.223 -0.001 0.000 3.122 91 L HA 0.359 4.699 4.340 0.000 0.000 0.274 91 L C 0.478 177.348 176.870 -0.001 0.000 1.222 91 L CA 0.313 55.152 54.840 -0.001 0.000 1.028 91 L CB 0.870 42.928 42.059 -0.001 0.000 1.386 91 L HN 0.077 nan 8.230 nan 0.000 0.578 92 L N -0.755 120.467 121.223 -0.001 0.000 3.584 92 L HA 0.202 4.542 4.340 0.000 0.000 0.354 92 L C 0.670 177.539 176.870 -0.001 0.000 1.345 92 L CA 0.122 54.962 54.840 -0.001 0.000 0.970 92 L CB 0.700 42.758 42.059 -0.001 0.000 1.374 92 L HN 0.044 nan 8.230 nan 0.000 0.612 93 E N 0.576 120.775 120.200 -0.001 0.000 2.756 93 E HA 0.315 4.665 4.350 0.000 0.000 0.192 93 E C 0.809 177.409 176.600 -0.001 0.000 1.022 93 E CA 0.316 56.715 56.400 -0.001 0.000 1.224 93 E CB 0.303 30.003 29.700 -0.001 0.000 1.252 93 E HN 0.190 nan 8.360 nan 0.000 0.494 94 A N 1.654 124.474 122.820 -0.001 0.000 2.484 94 A HA 0.433 4.753 4.320 0.000 0.000 0.268 94 A C 0.316 177.900 177.584 -0.001 0.000 1.114 94 A CA 0.646 52.682 52.037 -0.001 0.000 0.780 94 A CB -0.636 18.364 19.000 -0.001 0.000 1.061 94 A HN 0.443 nan 8.150 nan 0.000 0.505 95 A N 2.057 124.877 122.820 -0.001 0.000 1.758 95 A HA 0.277 4.597 4.320 0.000 0.000 0.226 95 A C 1.012 178.595 177.584 -0.001 0.000 1.327 95 A CA 1.287 53.324 52.037 -0.001 0.000 0.681 95 A CB -1.361 17.638 19.000 -0.000 0.000 1.173 95 A HN 2.810 nan 8.150 nan 0.000 0.234 96 G N 0.239 109.038 108.800 -0.001 0.000 2.899 96 G HA2 0.917 4.877 3.960 0.000 0.000 0.137 96 G HA3 0.917 4.877 3.960 0.000 0.000 0.137 96 G C 0.424 175.324 174.900 -0.001 0.000 1.198 96 G CA 1.352 46.451 45.100 -0.001 0.000 1.126 96 G HN 2.890 nan 8.290 nan 0.000 0.589 97 A N 0.513 123.332 122.820 -0.001 0.000 1.745 97 A HA 0.167 4.487 4.320 0.000 0.000 0.374 97 A C -1.144 176.440 177.584 -0.000 0.000 0.861 97 A CA 0.571 52.607 52.037 -0.001 0.000 0.509 97 A CB -1.864 17.136 19.000 -0.000 0.000 2.176 97 A HN 0.953 nan 8.150 nan 0.000 0.304 98 P HA 0.190 nan 4.420 nan 0.000 0.278 98 P C 1.122 178.422 177.300 -0.000 0.000 1.268 98 P CA 0.179 63.279 63.100 -0.000 0.000 0.813 98 P CB 0.623 32.322 31.700 -0.000 0.000 1.180 99 L N -1.599 119.624 121.223 -0.000 0.000 2.526 99 L HA 0.147 4.487 4.340 0.000 0.000 0.210 99 L C 2.350 179.220 176.870 0.000 0.000 1.048 99 L CA 0.332 55.172 54.840 -0.000 0.000 0.852 99 L CB 0.096 42.155 42.059 0.000 0.000 1.128 99 L HN 0.201 nan 8.230 nan 0.000 0.482 100 I N -0.899 119.671 120.570 0.000 0.000 3.313 100 I HA 0.282 4.452 4.170 0.000 0.000 0.233 100 I C 0.940 177.057 176.117 0.000 0.000 1.050 100 I CA 0.593 61.893 61.300 0.000 0.000 1.499 100 I CB 0.019 38.019 38.000 0.000 0.000 1.373 100 I HN 0.212 nan 8.210 nan 0.000 0.458 101 G N -0.814 107.986 108.800 0.000 0.000 2.495 101 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 101 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 101 G C -1.292 173.608 174.900 -0.000 0.000 1.397 101 G CA 0.057 45.157 45.100 0.000 0.000 0.790 101 G HN 0.512 nan 8.290 nan 0.000 0.486 102 G N -2.325 106.475 108.800 -0.000 0.000 2.815 102 G HA2 0.669 4.629 3.960 0.000 0.000 0.305 102 G HA3 0.669 4.629 3.960 0.000 0.000 0.305 102 G C -0.109 174.790 174.900 -0.000 0.000 1.277 102 G CA 0.245 45.345 45.100 -0.000 0.000 0.795 102 G HN 1.817 nan 8.290 nan 0.000 0.528 103 G N -0.652 108.148 108.800 -0.001 0.000 5.253 103 G HA2 0.487 4.447 3.960 0.000 0.000 0.238 103 G HA3 0.487 4.447 3.960 0.000 0.000 0.238 103 G C -0.035 174.864 174.900 -0.001 0.000 0.867 103 G CA -0.063 45.037 45.100 -0.001 0.000 0.717 103 G HN 0.388 nan 8.290 nan 0.000 0.405 104 L N -0.526 120.696 121.223 -0.001 0.000 2.808 104 L HA 0.669 5.009 4.340 0.000 0.000 0.222 104 L C 0.159 177.028 176.870 -0.002 0.000 2.023 104 L CA -0.850 53.989 54.840 -0.002 0.000 2.647 104 L CB 1.310 43.368 42.059 -0.002 0.000 2.689 104 L HN -0.009 nan 8.230 nan 0.000 0.616 105 S N 0.221 115.920 115.700 -0.002 0.000 2.653 105 S HA 0.770 5.240 4.470 0.000 0.000 0.272 105 S C -0.729 173.870 174.600 -0.001 0.000 1.221 105 S CA -0.459 57.740 58.200 -0.002 0.000 1.149 105 S CB 1.336 64.535 63.200 -0.002 0.000 1.029 105 S HN 0.572 nan 8.310 nan 0.000 0.481 106 A N 0.000 122.819 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486