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 2ox5_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKX ESGQRKXXXX XLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.655 177.584 0.119 0.000 1.274 1 A CA 0.000 52.171 52.037 0.223 0.000 0.836 1 A CB 0.000 19.148 19.000 0.247 0.000 0.831 2 D N 2.075 122.479 120.400 0.007 0.000 2.372 2 D HA 0.413 5.053 4.640 0.000 0.000 0.243 2 D C -0.274 175.976 176.300 -0.083 0.000 1.121 2 D CA 0.854 54.840 54.000 -0.022 0.000 0.898 2 D CB 0.490 41.269 40.800 -0.036 0.000 1.202 2 D HN 0.232 nan 8.370 nan 0.000 0.428 3 D N 0.006 120.362 120.400 -0.074 0.000 2.811 3 D HA -0.189 4.451 4.640 0.000 0.000 0.231 3 D C -0.368 175.819 176.300 -0.188 0.000 1.157 3 D CA 0.819 54.753 54.000 -0.110 0.000 0.716 3 D CB -1.473 39.267 40.800 -0.100 0.000 1.077 3 D HN 0.411 nan 8.370 nan 0.000 0.428 4 A N 1.160 123.821 122.820 -0.265 0.000 2.807 4 A HA 0.336 4.656 4.320 0.000 0.000 0.307 4 A C 0.791 178.118 177.584 -0.428 0.000 1.532 4 A CA -0.450 51.290 52.037 -0.494 0.000 1.215 4 A CB 0.087 18.437 19.000 -1.083 0.000 1.127 4 A HN 0.230 nan 8.150 nan 0.000 0.543 5 K N 2.419 122.627 120.400 -0.321 0.000 2.293 5 K HA 0.607 4.927 4.320 0.000 0.000 0.267 5 K C -3.187 173.226 176.600 -0.313 0.000 1.010 5 K CA -1.809 54.327 56.287 -0.252 0.000 0.875 5 K CB 1.559 33.968 32.500 -0.152 0.000 1.106 5 K HN 0.204 nan 8.250 nan 0.000 0.450 6 P HA 0.160 nan 4.420 nan 0.000 0.279 6 P C -1.393 175.808 177.300 -0.166 0.000 1.239 6 P CA -0.542 62.326 63.100 -0.387 0.000 0.789 6 P CB 0.736 32.223 31.700 -0.355 0.000 0.933 7 R N 1.150 121.571 120.500 -0.130 0.000 2.514 7 R HA 0.694 5.034 4.340 0.000 0.000 0.296 7 R C -1.699 174.551 176.300 -0.083 0.000 1.012 7 R CA -0.904 55.149 56.100 -0.078 0.000 0.897 7 R CB 0.876 31.135 30.300 -0.068 0.000 1.184 7 R HN 0.107 nan 8.270 nan 0.000 0.440 8 V N 2.754 122.589 119.914 -0.132 0.000 2.667 8 V HA 0.484 4.604 4.120 0.000 0.000 0.308 8 V C -0.462 175.533 176.094 -0.166 0.000 1.048 8 V CA -0.919 61.225 62.300 -0.261 0.000 0.928 8 V CB 2.074 33.530 31.823 -0.612 0.000 1.004 8 V HN 0.709 nan 8.190 nan 0.000 0.444 9 K N 2.355 122.652 120.400 -0.172 0.000 2.507 9 K HA 0.728 5.048 4.320 0.000 0.000 0.253 9 K C -1.558 174.960 176.600 -0.138 0.000 0.969 9 K CA -0.158 56.063 56.287 -0.110 0.000 0.908 9 K CB 1.469 33.927 32.500 -0.071 0.000 1.127 9 K HN 0.489 nan 8.250 nan 0.000 0.437 10 V N 4.485 124.341 119.914 -0.097 0.000 2.925 10 V HA 0.506 4.626 4.120 0.000 0.000 0.311 10 V C -2.242 173.843 176.094 -0.014 0.000 1.104 10 V CA -1.946 60.290 62.300 -0.105 0.000 0.954 10 V CB 1.755 33.477 31.823 -0.169 0.000 1.022 10 V HN 0.690 nan 8.190 nan 0.000 0.427 11 P HA 0.213 nan 4.420 nan 0.000 0.271 11 P C 0.736 178.088 177.300 0.086 0.000 1.218 11 P CA -0.206 62.920 63.100 0.044 0.000 0.780 11 P CB 0.616 32.344 31.700 0.047 0.000 0.901 12 S N -0.398 115.346 115.700 0.074 0.000 2.481 12 S HA 0.050 4.520 4.470 0.000 0.000 0.231 12 S C 0.676 175.329 174.600 0.089 0.000 0.996 12 S CA 0.281 58.533 58.200 0.087 0.000 0.942 12 S CB -0.544 62.695 63.200 0.064 0.000 0.768 12 S HN 0.619 nan 8.310 nan 0.000 0.520 13 S N -0.266 115.481 115.700 0.079 0.000 2.607 13 S HA 0.882 5.352 4.470 0.000 0.000 0.273 13 S C -1.020 173.622 174.600 0.070 0.000 1.148 13 S CA -0.528 57.714 58.200 0.069 0.000 0.833 13 S CB 1.695 64.924 63.200 0.048 0.000 1.130 13 S HN 0.940 nan 8.310 nan 0.000 0.470 14 A N 1.030 123.887 122.820 0.061 0.000 2.589 14 A HA 0.707 5.027 4.320 0.000 0.000 0.296 14 A C -1.099 176.508 177.584 0.039 0.000 1.062 14 A CA -1.044 51.027 52.037 0.056 0.000 0.686 14 A CB 1.032 20.079 19.000 0.078 0.000 1.282 14 A HN 0.786 nan 8.150 nan 0.000 0.404 15 K N 1.081 121.501 120.400 0.033 0.000 2.414 15 K HA 0.398 4.718 4.320 0.000 0.000 0.272 15 K C 0.580 177.194 176.600 0.023 0.000 0.993 15 K CA 0.464 56.766 56.287 0.024 0.000 0.964 15 K CB 0.627 33.140 32.500 0.022 0.000 0.925 15 K HN 0.910 nan 8.250 nan 0.000 0.487 16 A N 1.558 124.387 122.820 0.015 0.000 2.520 16 A HA 0.357 4.677 4.320 0.000 0.000 0.245 16 A C 1.335 178.926 177.584 0.012 0.000 1.072 16 A CA 0.690 52.732 52.037 0.009 0.000 0.761 16 A CB -0.601 18.401 19.000 0.003 0.000 1.004 16 A HN 0.934 nan 8.150 nan 0.000 0.499 17 G N 0.912 109.719 108.800 0.012 0.000 2.253 17 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 17 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 17 G C 0.356 175.271 174.900 0.026 0.000 0.998 17 G CA 0.510 45.620 45.100 0.016 0.000 0.621 17 G HN 1.056 nan 8.290 nan 0.000 0.524 18 E N 1.194 121.413 120.200 0.032 0.000 2.415 18 E HA 0.359 4.709 4.350 0.000 0.000 0.262 18 E C -0.167 176.466 176.600 0.056 0.000 1.038 18 E CA 0.436 56.860 56.400 0.040 0.000 0.921 18 E CB 0.269 29.993 29.700 0.041 0.000 0.950 18 E HN 0.165 nan 8.360 nan 0.000 0.438 19 T N 3.124 117.711 114.554 0.054 0.000 2.771 19 T HA 0.324 4.674 4.350 0.000 0.000 0.291 19 T C -0.497 174.242 174.700 0.065 0.000 0.954 19 T CA -0.654 61.485 62.100 0.065 0.000 1.045 19 T CB 0.798 69.698 68.868 0.053 0.000 0.917 19 T HN 0.367 nan 8.240 nan 0.000 0.484 20 V N 1.517 121.481 119.914 0.084 0.000 2.680 20 V HA 0.697 4.817 4.120 0.000 0.000 0.309 20 V C 0.076 176.173 176.094 0.005 0.000 1.052 20 V CA -0.831 61.502 62.300 0.055 0.000 0.908 20 V CB 1.691 33.567 31.823 0.088 0.000 1.001 20 V HN 0.749 nan 8.190 nan 0.000 0.431 21 T N 4.140 118.671 114.554 -0.037 0.000 2.832 21 T HA 0.549 4.899 4.350 0.000 0.000 0.296 21 T C -0.115 174.459 174.700 -0.209 0.000 0.968 21 T CA -0.094 61.945 62.100 -0.102 0.000 1.107 21 T CB 1.182 70.009 68.868 -0.067 0.000 0.916 21 T HN 0.726 nan 8.240 nan 0.000 0.517 22 V N 4.785 124.455 119.914 -0.406 0.000 2.459 22 V HA 0.430 4.550 4.120 0.000 0.000 0.295 22 V C -0.061 175.662 176.094 -0.617 0.000 1.029 22 V CA -0.858 61.105 62.300 -0.562 0.000 0.874 22 V CB 1.640 32.976 31.823 -0.811 0.000 0.985 22 V HN 0.749 nan 8.190 nan 0.000 0.438 23 K N 3.462 123.631 120.400 -0.384 0.000 2.323 23 K HA 0.835 5.155 4.320 0.000 0.000 0.259 23 K C -0.670 175.744 176.600 -0.309 0.000 0.947 23 K CA -0.446 55.633 56.287 -0.346 0.000 0.819 23 K CB 2.339 34.776 32.500 -0.104 0.000 1.109 23 K HN 0.770 nan 8.250 nan 0.000 0.429 24 A N 3.586 126.201 122.820 -0.342 0.000 2.332 24 A HA 0.583 4.903 4.320 0.000 0.000 0.300 24 A C -1.566 175.974 177.584 -0.073 0.000 1.153 24 A CA -0.658 51.292 52.037 -0.145 0.000 0.764 24 A CB 0.698 19.721 19.000 0.039 0.000 1.174 24 A HN 0.615 nan 8.150 nan 0.000 0.467 25 L N 2.808 124.060 121.223 0.049 0.000 2.354 25 L HA 0.912 5.252 4.340 0.000 0.000 0.269 25 L C -1.074 175.728 176.870 -0.112 0.000 1.005 25 L CA -0.646 54.214 54.840 0.032 0.000 0.819 25 L CB 1.702 43.804 42.059 0.072 0.000 1.311 25 L HN 0.708 nan 8.230 nan 0.000 0.423 26 I N 1.954 122.387 120.570 -0.227 0.000 2.722 26 I HA 0.487 4.657 4.170 0.000 0.000 0.295 26 I C -0.742 175.202 176.117 -0.289 0.000 1.161 26 I CA -0.314 60.699 61.300 -0.477 0.000 1.032 26 I CB 2.437 39.792 38.000 -1.074 0.000 1.244 26 I HN 0.786 nan 8.210 nan 0.000 0.421 27 S N 4.852 120.384 115.700 -0.280 0.000 2.474 27 S HA 0.525 4.995 4.470 0.000 0.000 0.276 27 S C -0.652 173.860 174.600 -0.147 0.000 1.227 27 S CA -0.111 57.980 58.200 -0.182 0.000 1.050 27 S CB 0.434 63.532 63.200 -0.170 0.000 0.939 27 S HN 0.779 nan 8.310 nan 0.000 0.490 28 H N 0.468 119.435 119.070 -0.171 0.000 3.112 28 H HA 0.384 4.940 4.556 0.000 0.000 0.347 28 H C -0.721 174.569 175.328 -0.064 0.000 1.188 28 H CA -0.697 55.275 56.048 -0.127 0.000 1.240 28 H CB 1.122 30.813 29.762 -0.118 0.000 1.920 28 H HN 0.702 nan 8.280 nan 0.000 0.535 32 S N 1.154 116.890 115.700 0.059 0.000 2.406 32 S HA 0.056 4.526 4.470 0.000 0.000 0.228 32 S C 1.415 176.044 174.600 0.048 0.000 1.020 32 S CA 1.278 59.510 58.200 0.053 0.000 0.965 32 S CB 0.108 63.333 63.200 0.042 0.000 0.798 32 S HN 1.115 nan 8.310 nan 0.000 0.488 33 G N 0.394 109.220 108.800 0.043 0.000 2.157 33 G HA2 -0.194 3.766 3.960 0.000 0.000 0.239 33 G HA3 -0.194 3.766 3.960 0.000 0.000 0.239 33 G C 0.674 175.592 174.900 0.029 0.000 0.982 33 G CA 0.350 45.472 45.100 0.036 0.000 0.650 33 G HN 0.471 nan 8.290 nan 0.000 0.527 34 Q N -0.507 119.310 119.800 0.027 0.000 2.247 34 Q HA 0.158 4.498 4.340 0.000 0.000 0.211 34 Q C 1.404 177.415 176.000 0.018 0.000 0.861 34 Q CA 0.603 56.420 55.803 0.022 0.000 0.949 34 Q CB 0.676 29.428 28.738 0.022 0.000 1.115 34 Q HN 0.891 nan 8.270 nan 0.000 0.507 35 R N -0.561 119.950 120.500 0.018 0.000 2.828 35 R HA 0.774 5.114 4.340 0.000 0.000 0.264 35 R C -0.354 175.954 176.300 0.013 0.000 1.022 35 R CA -0.748 55.360 56.100 0.014 0.000 1.021 35 R CB 1.938 32.246 30.300 0.013 0.000 1.163 35 R HN -0.245 nan 8.270 nan 0.000 0.494 43 I N 4.086 124.667 120.570 0.018 0.000 2.742 43 I HA 0.035 4.205 4.170 0.000 0.000 0.287 43 I C -1.394 174.739 176.117 0.026 0.000 1.186 43 I CA -0.875 60.437 61.300 0.020 0.000 1.417 43 I CB 0.244 38.255 38.000 0.018 0.000 1.377 43 I HN 0.069 nan 8.210 nan 0.000 0.556 44 P HA -0.013 nan 4.420 nan 0.000 0.270 44 P C -0.424 176.902 177.300 0.044 0.000 1.223 44 P CA -0.449 62.671 63.100 0.034 0.000 0.785 44 P CB 0.470 32.189 31.700 0.033 0.000 0.923 45 R N 1.255 121.784 120.500 0.048 0.000 2.522 45 R HA 0.197 4.537 4.340 0.000 0.000 0.284 45 R C -0.506 175.841 176.300 0.078 0.000 1.032 45 R CA 0.397 56.534 56.100 0.062 0.000 1.049 45 R CB -0.172 30.163 30.300 0.057 0.000 0.956 45 R HN 0.414 nan 8.270 nan 0.000 0.422 46 S N 6.406 122.169 115.700 0.105 0.000 2.571 46 S HA 0.342 4.812 4.470 0.000 0.000 0.238 46 S C -0.612 174.119 174.600 0.219 0.000 1.153 46 S CA -0.872 57.415 58.200 0.145 0.000 1.141 46 S CB 0.095 63.378 63.200 0.137 0.000 1.133 46 S HN 0.603 nan 8.310 nan 0.000 0.464 47 I N 0.778 121.444 120.570 0.160 0.000 2.957 47 I HA 0.680 4.850 4.170 0.000 0.000 0.310 47 I C -0.536 175.571 176.117 -0.016 0.000 1.063 47 I CA -1.503 59.848 61.300 0.084 0.000 1.033 47 I CB 1.498 39.544 38.000 0.077 0.000 1.230 47 I HN 0.332 nan 8.210 nan 0.000 0.447 48 I N 3.579 124.009 120.570 -0.234 0.000 2.587 48 I HA 0.020 4.190 4.170 0.000 0.000 0.284 48 I C 1.257 177.456 176.117 0.135 0.000 1.134 48 I CA 0.279 61.584 61.300 0.009 0.000 1.410 48 I CB 0.258 38.298 38.000 0.067 0.000 1.392 48 I HN 0.754 nan 8.210 nan 0.000 0.545 49 N N 7.165 125.969 118.700 0.173 0.000 2.220 49 N HA 0.102 4.842 4.740 0.000 0.000 0.195 49 N C 0.424 176.018 175.510 0.140 0.000 1.123 49 N CA -0.306 52.826 53.050 0.137 0.000 0.874 49 N CB 1.032 39.577 38.487 0.096 0.000 0.995 49 N HN 0.553 nan 8.380 nan 0.000 0.498 50 R N 0.018 120.653 120.500 0.225 0.000 2.604 50 R HA 0.295 4.635 4.340 0.000 0.000 0.261 50 R C -2.370 174.120 176.300 0.317 0.000 1.080 50 R CA -0.590 55.627 56.100 0.195 0.000 0.917 50 R CB 1.652 32.007 30.300 0.091 0.000 1.252 50 R HN 0.044 nan 8.270 nan 0.000 0.456 51 F N 2.802 122.706 119.950 -0.077 0.000 2.556 51 F HA 0.595 5.122 4.527 0.000 0.000 0.314 51 F C -1.163 174.444 175.800 -0.322 0.000 1.106 51 F CA -0.215 57.616 58.000 -0.282 0.000 0.911 51 F CB 2.241 40.939 39.000 -0.504 0.000 1.190 51 F HN 0.538 nan 8.300 nan 0.000 0.448 52 T N 2.533 116.374 114.554 -1.187 0.000 2.900 52 T HA 0.612 4.962 4.350 0.000 0.000 0.295 52 T C -1.426 172.480 174.700 -1.324 0.000 1.044 52 T CA -0.844 60.649 62.100 -1.011 0.000 0.995 52 T CB 1.109 69.716 68.868 -0.435 0.000 1.072 52 T HN 0.924 nan 8.240 nan 0.000 0.473 53 C N 2.689 121.419 119.300 -0.951 0.000 2.431 53 C HA 0.728 5.188 4.460 0.000 0.000 0.321 53 C C -0.778 173.965 174.990 -0.411 0.000 1.202 53 C CA -0.229 58.371 59.018 -0.695 0.000 1.398 53 C CB 0.205 27.687 27.740 -0.431 0.000 2.047 53 C HN 1.043 nan 8.230 nan 0.000 0.465 54 E N 3.159 123.156 120.200 -0.338 0.000 2.256 54 E HA 0.588 4.938 4.350 0.000 0.000 0.267 54 E C -1.587 174.906 176.600 -0.178 0.000 0.892 54 E CA -0.812 55.461 56.400 -0.213 0.000 0.775 54 E CB 2.395 31.977 29.700 -0.196 0.000 1.207 54 E HN 0.542 nan 8.360 nan 0.000 0.420 55 L N 2.523 123.631 121.223 -0.191 0.000 2.343 55 L HA 0.341 4.681 4.340 0.000 0.000 0.278 55 L C -0.734 175.978 176.870 -0.264 0.000 0.996 55 L CA -0.045 54.577 54.840 -0.364 0.000 0.831 55 L CB 0.337 42.121 42.059 -0.458 0.000 1.232 55 L HN 0.666 nan 8.230 nan 0.000 0.413 56 N N 4.063 122.614 118.700 -0.249 0.000 2.740 56 N HA -0.206 4.534 4.740 0.000 0.000 0.248 56 N C 0.906 176.342 175.510 -0.123 0.000 1.062 56 N CA 0.617 53.568 53.050 -0.164 0.000 0.704 56 N CB -1.108 37.286 38.487 -0.155 0.000 0.968 56 N HN 1.275 nan 8.380 nan 0.000 0.547 57 G N -1.539 107.188 108.800 -0.121 0.000 2.168 57 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 57 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 57 G C 0.033 174.874 174.900 -0.098 0.000 0.977 57 G CA 0.392 45.433 45.100 -0.098 0.000 0.659 57 G HN 0.786 nan 8.290 nan 0.000 0.533 58 V N 0.846 120.693 119.914 -0.110 0.000 2.459 58 V HA 0.604 4.724 4.120 0.000 0.000 0.295 58 V C 0.520 176.548 176.094 -0.110 0.000 1.029 58 V CA -0.986 61.255 62.300 -0.098 0.000 0.874 58 V CB 1.571 33.345 31.823 -0.082 0.000 0.985 58 V HN 0.385 nan 8.190 nan 0.000 0.438 59 N N 4.677 123.310 118.700 -0.111 0.000 2.483 59 N HA 0.069 4.809 4.740 0.000 0.000 0.264 59 N C 0.632 176.069 175.510 -0.121 0.000 1.197 59 N CA 0.150 53.116 53.050 -0.140 0.000 0.927 59 N CB 1.832 40.231 38.487 -0.145 0.000 1.065 59 N HN 0.566 nan 8.380 nan 0.000 0.461 60 V N 3.837 123.667 119.914 -0.141 0.000 2.341 60 V HA 0.081 4.201 4.120 0.000 0.000 0.240 60 V C 0.662 176.629 176.094 -0.212 0.000 1.035 60 V CA 0.707 62.951 62.300 -0.094 0.000 1.033 60 V CB 0.101 31.954 31.823 0.049 0.000 0.678 60 V HN 0.535 nan 8.190 nan 0.000 0.464 61 V N -0.001 119.672 119.914 -0.401 0.000 2.971 61 V HA 0.591 4.711 4.120 0.000 0.000 0.309 61 V C -2.206 173.616 176.094 -0.453 0.000 1.130 61 V CA -0.537 61.485 62.300 -0.462 0.000 0.964 61 V CB 2.273 33.641 31.823 -0.758 0.000 1.029 61 V HN 0.477 nan 8.190 nan 0.000 0.427 62 D N 3.877 124.079 120.400 -0.331 0.000 2.421 62 D HA 0.423 5.063 4.640 0.000 0.000 0.254 62 D C -1.125 175.034 176.300 -0.234 0.000 1.238 62 D CA -0.048 53.778 54.000 -0.291 0.000 0.919 62 D CB 1.792 42.465 40.800 -0.212 0.000 1.152 62 D HN 0.303 nan 8.370 nan 0.000 0.552 63 V N 2.685 122.448 119.914 -0.252 0.000 2.350 63 V HA 0.653 4.773 4.120 0.000 0.000 0.276 63 V C 0.719 176.740 176.094 -0.122 0.000 1.028 63 V CA -1.028 61.141 62.300 -0.217 0.000 0.860 63 V CB 1.011 32.578 31.823 -0.427 0.000 0.990 63 V HN 0.693 nan 8.190 nan 0.000 0.453 64 A N 7.020 129.797 122.820 -0.072 0.000 2.354 64 A HA 0.707 5.027 4.320 0.000 0.000 0.281 64 A C -0.290 177.310 177.584 0.026 0.000 1.174 64 A CA -0.168 51.855 52.037 -0.022 0.000 0.828 64 A CB -0.137 18.847 19.000 -0.025 0.000 1.099 64 A HN 0.801 nan 8.150 nan 0.000 0.516 65 I N 3.091 123.702 120.570 0.069 0.000 2.354 65 I HA 0.278 4.448 4.170 0.000 0.000 0.292 65 I C -0.481 175.699 176.117 0.106 0.000 0.989 65 I CA -0.516 60.862 61.300 0.130 0.000 1.188 65 I CB 1.651 39.779 38.000 0.213 0.000 1.342 65 I HN 0.618 nan 8.210 nan 0.000 0.457 66 D N 7.052 127.514 120.400 0.103 0.000 2.384 66 D HA 0.282 4.922 4.640 0.000 0.000 0.250 66 D C -1.869 174.482 176.300 0.085 0.000 1.029 66 D CA -1.419 52.629 54.000 0.080 0.000 0.990 66 D CB 1.513 42.350 40.800 0.063 0.000 1.175 66 D HN 0.205 nan 8.370 nan 0.000 0.532 67 P HA -0.054 nan 4.420 nan 0.000 0.229 67 P C 0.624 177.961 177.300 0.063 0.000 1.150 67 P CA 0.751 63.892 63.100 0.068 0.000 0.765 67 P CB 0.143 31.877 31.700 0.057 0.000 0.783 68 A N -1.155 121.702 122.820 0.063 0.000 2.218 68 A HA 0.098 4.418 4.320 0.000 0.000 0.209 68 A C 0.924 178.545 177.584 0.061 0.000 1.168 68 A CA 0.127 52.197 52.037 0.055 0.000 0.804 68 A CB -0.543 18.487 19.000 0.049 0.000 0.834 68 A HN 0.010 nan 8.150 nan 0.000 0.482 69 V N 1.411 121.374 119.914 0.081 0.000 2.715 69 V HA 0.118 4.238 4.120 0.000 0.000 0.299 69 V C 0.851 176.971 176.094 0.044 0.000 1.054 69 V CA -0.147 62.200 62.300 0.078 0.000 1.077 69 V CB 1.250 33.160 31.823 0.145 0.000 0.972 69 V HN 0.427 nan 8.190 nan 0.000 0.484 70 S N 2.777 118.483 115.700 0.009 0.000 2.584 70 S HA 0.111 4.581 4.470 0.000 0.000 0.270 70 S C 0.492 175.095 174.600 0.004 0.000 1.346 70 S CA -0.474 57.725 58.200 -0.002 0.000 1.018 70 S CB 0.398 63.581 63.200 -0.028 0.000 0.899 70 S HN 0.891 nan 8.310 nan 0.000 0.542 71 T N 4.134 118.695 114.554 0.011 0.000 2.903 71 T HA -0.040 4.310 4.350 0.000 0.000 0.299 71 T C 0.370 175.063 174.700 -0.011 0.000 1.041 71 T CA 0.263 62.373 62.100 0.016 0.000 1.138 71 T CB -0.325 68.543 68.868 0.000 0.000 1.040 71 T HN 0.682 nan 8.240 nan 0.000 0.524 72 N N 0.888 119.587 118.700 -0.001 0.000 2.641 72 N HA -0.110 4.630 4.740 0.000 0.000 0.267 72 N C -2.656 172.819 175.510 -0.058 0.000 1.087 72 N CA 0.081 53.107 53.050 -0.039 0.000 0.731 72 N CB -1.011 37.439 38.487 -0.061 0.000 0.886 72 N HN 0.456 nan 8.380 nan 0.000 0.547 73 P HA 0.039 nan 4.420 nan 0.000 0.268 73 P C -0.531 176.597 177.300 -0.288 0.000 1.205 73 P CA 0.272 63.264 63.100 -0.179 0.000 0.771 73 P CB 0.502 32.163 31.700 -0.066 0.000 0.858 74 Y N 3.026 122.912 120.300 -0.690 0.000 2.425 74 Y HA 0.620 5.170 4.550 0.000 0.000 0.344 74 Y C -1.549 173.800 175.900 -0.918 0.000 0.969 74 Y CA -0.989 56.768 58.100 -0.572 0.000 1.052 74 Y CB 1.400 39.676 38.460 -0.307 0.000 1.215 74 Y HN 0.193 nan 8.280 nan 0.000 0.451 75 F N 4.141 123.673 119.950 -0.697 0.000 2.569 75 F HA 0.432 4.959 4.527 0.000 0.000 0.312 75 F C -0.591 174.889 175.800 -0.533 0.000 1.109 75 F CA -0.837 56.911 58.000 -0.421 0.000 0.919 75 F CB 2.211 41.072 39.000 -0.231 0.000 1.211 75 F HN 0.475 nan 8.300 nan 0.000 0.446 76 E N 4.017 124.187 120.200 -0.051 0.000 2.234 76 E HA 0.686 5.036 4.350 0.000 0.000 0.266 76 E C -1.701 174.998 176.600 0.166 0.000 0.877 76 E CA -0.565 55.755 56.400 -0.133 0.000 0.758 76 E CB 1.963 31.631 29.700 -0.054 0.000 1.170 76 E HN 0.506 nan 8.360 nan 0.000 0.415 77 F N 0.361 120.341 119.950 0.050 0.000 2.831 77 F HA 0.540 5.067 4.527 0.000 0.000 0.318 77 F C -1.468 174.367 175.800 0.058 0.000 1.174 77 F CA -1.191 56.849 58.000 0.068 0.000 0.918 77 F CB 1.059 40.111 39.000 0.088 0.000 1.364 77 F HN 0.079 nan 8.300 nan 0.000 0.475 78 D N 1.174 121.727 120.400 0.255 0.000 2.505 78 D HA 0.580 5.220 4.640 0.000 0.000 0.249 78 D C -0.966 175.473 176.300 0.232 0.000 1.082 78 D CA -0.244 53.843 54.000 0.145 0.000 0.839 78 D CB 2.147 43.011 40.800 0.105 0.000 1.317 78 D HN 0.921 nan 8.370 nan 0.000 0.497 79 A N 2.036 124.984 122.820 0.213 0.000 2.324 79 A HA 0.449 4.769 4.320 0.000 0.000 0.330 79 A C -0.030 177.665 177.584 0.186 0.000 1.165 79 A CA -0.767 51.431 52.037 0.268 0.000 0.813 79 A CB 1.219 20.501 19.000 0.471 0.000 1.197 79 A HN 0.400 nan 8.150 nan 0.000 0.484 80 K N 2.097 122.575 120.400 0.131 0.000 2.284 80 K HA 0.460 4.780 4.320 0.000 0.000 0.287 80 K C -1.198 175.439 176.600 0.061 0.000 1.081 80 K CA -0.236 56.099 56.287 0.082 0.000 0.910 80 K CB 0.548 33.078 32.500 0.049 0.000 1.088 80 K HN 0.424 nan 8.250 nan 0.000 0.478 81 V N 5.537 125.489 119.914 0.064 0.000 2.334 81 V HA 0.068 4.188 4.120 0.000 0.000 0.267 81 V C 0.191 176.286 176.094 0.001 0.000 1.040 81 V CA -0.374 61.939 62.300 0.022 0.000 0.866 81 V CB 1.050 32.909 31.823 0.060 0.000 1.019 81 V HN 0.847 nan 8.190 nan 0.000 0.468 82 D N 3.154 123.539 120.400 -0.025 0.000 2.324 82 D HA 0.304 4.944 4.640 0.000 0.000 0.212 82 D C 0.763 177.046 176.300 -0.028 0.000 0.984 82 D CA 0.917 54.905 54.000 -0.021 0.000 0.885 82 D CB 1.013 41.798 40.800 -0.025 0.000 0.996 82 D HN 0.632 nan 8.370 nan 0.000 0.505 83 A N 0.149 122.941 122.820 -0.048 0.000 2.539 83 A HA 0.703 5.023 4.320 0.000 0.000 0.296 83 A C -0.624 176.922 177.584 -0.064 0.000 1.073 83 A CA -0.447 51.562 52.037 -0.047 0.000 0.700 83 A CB 1.526 20.497 19.000 -0.050 0.000 1.296 83 A HN 0.059 nan 8.150 nan 0.000 0.405 84 A N 0.027 122.820 122.820 -0.045 0.000 2.507 84 A HA 0.651 4.971 4.320 0.000 0.000 0.235 84 A C 1.024 178.566 177.584 -0.070 0.000 1.070 84 A CA 1.135 53.145 52.037 -0.044 0.000 0.768 84 A CB -0.101 18.887 19.000 -0.020 0.000 1.011 84 A HN 2.759 nan 8.150 nan 0.000 0.502 85 G N 0.143 108.898 108.800 -0.075 0.000 2.564 85 G HA2 0.456 4.416 3.960 0.000 0.000 0.139 85 G HA3 0.456 4.416 3.960 0.000 0.000 0.139 85 G C -0.978 173.868 174.900 -0.090 0.000 1.147 85 G CA 0.043 45.089 45.100 -0.090 0.000 1.031 85 G HN 1.454 nan 8.290 nan 0.000 0.482 86 E N -0.621 119.496 120.200 -0.140 0.000 2.331 86 E HA 0.647 4.997 4.350 0.000 0.000 0.275 86 E C -1.664 174.819 176.600 -0.194 0.000 0.895 86 E CA -0.943 55.408 56.400 -0.081 0.000 0.753 86 E CB 2.003 31.709 29.700 0.009 0.000 1.216 86 E HN 0.251 nan 8.360 nan 0.000 0.434 87 F N 1.767 121.701 119.950 -0.027 0.000 2.412 87 F HA 0.306 4.833 4.527 0.000 0.000 0.348 87 F C 0.727 176.415 175.800 -0.188 0.000 1.102 87 F CA -0.159 57.738 58.000 -0.171 0.000 1.196 87 F CB 1.223 40.114 39.000 -0.182 0.000 1.144 87 F HN 0.394 nan 8.300 nan 0.000 0.541 88 K N 4.039 124.342 120.400 -0.161 0.000 2.413 88 K HA 0.491 4.811 4.320 0.000 0.000 0.257 88 K C -1.828 174.557 176.600 -0.359 0.000 0.946 88 K CA -0.453 55.758 56.287 -0.128 0.000 0.823 88 K CB 0.710 33.158 32.500 -0.086 0.000 1.109 88 K HN 0.433 nan 8.250 nan 0.000 0.427 89 F N 2.144 122.085 119.950 -0.016 0.000 2.427 89 F HA 0.359 4.886 4.527 0.000 0.000 0.346 89 F C -0.028 175.593 175.800 -0.299 0.000 1.120 89 F CA -0.521 57.337 58.000 -0.237 0.000 1.033 89 F CB 2.298 41.250 39.000 -0.079 0.000 1.126 89 F HN 0.309 nan 8.300 nan 0.000 0.462 90 T N 2.796 117.096 114.554 -0.424 0.000 2.848 90 T HA 0.337 4.687 4.350 0.000 0.000 0.285 90 T C -1.147 173.366 174.700 -0.312 0.000 0.995 90 T CA -0.727 61.209 62.100 -0.273 0.000 0.970 90 T CB 1.028 69.698 68.868 -0.330 0.000 0.976 90 T HN 0.426 nan 8.240 nan 0.000 0.441 91 W N 2.520 123.836 121.300 0.026 0.000 2.587 91 W HA 0.460 5.120 4.660 0.000 0.000 0.324 91 W C -1.234 175.219 176.519 -0.111 0.000 1.040 91 W CA -0.953 56.491 57.345 0.165 0.000 1.222 91 W CB 1.282 30.986 29.460 0.407 0.000 1.381 91 W HN 0.629 nan 8.180 nan 0.000 0.483 92 Y N 1.678 122.175 120.300 0.329 0.000 2.328 92 Y HA 0.136 4.686 4.550 0.000 0.000 0.337 92 Y C 0.429 176.426 175.900 0.162 0.000 0.966 92 Y CA -0.476 57.716 58.100 0.153 0.000 1.136 92 Y CB 1.039 39.543 38.460 0.074 0.000 1.170 92 Y HN 0.199 nan 8.280 nan 0.000 0.470 93 D N 2.203 122.742 120.400 0.231 0.000 2.210 93 D HA 0.049 4.689 4.640 0.000 0.000 0.249 93 D C 0.441 176.844 176.300 0.171 0.000 1.062 93 D CA -0.085 54.049 54.000 0.224 0.000 0.891 93 D CB 1.450 42.413 40.800 0.272 0.000 1.186 93 D HN 0.643 nan 8.370 nan 0.000 0.432 94 D N 1.244 121.738 120.400 0.156 0.000 2.172 94 D HA -0.219 4.421 4.640 0.000 0.000 0.196 94 D C 1.171 177.537 176.300 0.110 0.000 0.999 94 D CA 1.176 55.248 54.000 0.121 0.000 0.856 94 D CB 0.028 40.898 40.800 0.116 0.000 0.934 94 D HN 0.613 nan 8.370 nan 0.000 0.453 95 D N -1.286 119.193 120.400 0.132 0.000 2.363 95 D HA 0.068 4.708 4.640 0.000 0.000 0.226 95 D C 1.495 177.839 176.300 0.073 0.000 1.020 95 D CA 1.013 55.074 54.000 0.103 0.000 0.892 95 D CB -0.064 40.808 40.800 0.119 0.000 0.900 95 D HN 0.272 nan 8.370 nan 0.000 0.531 96 G N -0.775 108.066 108.800 0.068 0.000 2.213 96 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 96 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 96 G C 0.425 175.328 174.900 0.005 0.000 0.992 96 G CA 0.131 45.258 45.100 0.045 0.000 0.632 96 G HN 0.433 nan 8.290 nan 0.000 0.511 97 S N -0.398 115.279 115.700 -0.038 0.000 2.579 97 S HA 0.552 5.022 4.470 0.000 0.000 0.275 97 S C 0.219 174.592 174.600 -0.380 0.000 1.345 97 S CA 0.210 58.277 58.200 -0.221 0.000 1.031 97 S CB 2.148 65.175 63.200 -0.287 0.000 0.892 97 S HN 0.932 nan 8.310 nan 0.000 0.529 98 V N 2.640 122.246 119.914 -0.513 0.000 2.638 98 V HA 0.424 4.544 4.120 0.000 0.000 0.306 98 V C -1.593 174.188 176.094 -0.522 0.000 1.052 98 V CA -0.763 61.254 62.300 -0.471 0.000 0.885 98 V CB 1.170 32.848 31.823 -0.242 0.000 0.999 98 V HN 0.814 nan 8.190 nan 0.000 0.424 99 Y N 1.874 122.228 120.300 0.091 0.000 2.364 99 Y HA 0.742 5.292 4.550 0.000 0.000 0.340 99 Y C 0.179 176.279 175.900 0.334 0.000 0.975 99 Y CA -0.809 57.394 58.100 0.172 0.000 1.089 99 Y CB 1.724 40.248 38.460 0.106 0.000 1.192 99 Y HN 0.575 nan 8.280 nan 0.000 0.454 100 E N 1.395 121.839 120.200 0.406 0.000 2.317 100 E HA 0.390 4.740 4.350 0.000 0.000 0.270 100 E C -1.815 175.030 176.600 0.408 0.000 0.885 100 E CA -0.951 55.673 56.400 0.373 0.000 0.760 100 E CB 2.414 32.223 29.700 0.181 0.000 1.227 100 E HN 0.532 nan 8.360 nan 0.000 0.434 101 D N 1.424 122.108 120.400 0.473 0.000 2.964 101 D HA 0.355 4.995 4.640 0.000 0.000 0.234 101 D C -1.598 174.965 176.300 0.438 0.000 1.223 101 D CA -0.446 53.812 54.000 0.429 0.000 0.889 101 D CB 2.076 43.176 40.800 0.499 0.000 1.609 101 D HN 0.123 nan 8.370 nan 0.000 0.523 102 V N 3.062 123.165 119.914 0.316 0.000 2.555 102 V HA 0.584 4.704 4.120 0.000 0.000 0.302 102 V C -0.279 175.992 176.094 0.296 0.000 1.038 102 V CA -0.643 61.827 62.300 0.284 0.000 0.887 102 V CB 1.920 33.845 31.823 0.170 0.000 0.991 102 V HN 0.440 nan 8.190 nan 0.000 0.434 103 K N 5.977 126.589 120.400 0.353 0.000 2.637 103 K HA 0.531 4.851 4.320 0.000 0.000 0.248 103 K C -2.897 173.893 176.600 0.316 0.000 0.971 103 K CA -1.845 54.642 56.287 0.333 0.000 0.858 103 K CB 2.341 35.085 32.500 0.406 0.000 1.170 103 K HN 0.358 nan 8.250 nan 0.000 0.443 104 P HA 0.246 nan 4.420 nan 0.000 0.274 104 P C -0.780 176.625 177.300 0.175 0.000 1.231 104 P CA -0.412 62.774 63.100 0.143 0.000 0.790 104 P CB 1.113 32.869 31.700 0.093 0.000 0.951 105 I N 1.112 121.752 120.570 0.116 0.000 2.499 105 I HA 0.537 4.707 4.170 0.000 0.000 0.288 105 I C -0.905 175.243 176.117 0.053 0.000 1.048 105 I CA -0.992 60.383 61.300 0.125 0.000 1.062 105 I CB 1.764 39.890 38.000 0.210 0.000 1.238 105 I HN 0.339 nan 8.210 nan 0.000 0.426 106 A N 6.599 129.454 122.820 0.058 0.000 2.274 106 A HA 0.510 4.830 4.320 0.000 0.000 0.309 106 A C 0.017 177.619 177.584 0.030 0.000 1.226 106 A CA -0.508 51.550 52.037 0.034 0.000 0.853 106 A CB 0.930 19.951 19.000 0.035 0.000 1.146 106 A HN 0.834 nan 8.150 nan 0.000 0.518 107 V N 1.427 121.350 119.914 0.016 0.000 2.443 107 V HA 0.575 4.695 4.120 0.000 0.000 0.326 107 V C 0.687 176.790 176.094 0.014 0.000 1.580 107 V CA -0.060 62.249 62.300 0.015 0.000 1.629 107 V CB -1.313 30.512 31.823 0.005 0.000 1.471 107 V HN 1.021 nan 8.190 nan 0.000 0.532 108 A N 0.000 122.831 122.820 0.019 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.047 52.037 0.017 0.000 0.836 108 A CB 0.000 19.011 19.000 0.019 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486