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 3mrz_1_O DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.741 176.600 0.236 0.000 0.988 11 K CA 0.000 56.325 56.287 0.064 0.000 0.838 11 K CB 0.000 32.514 32.500 0.024 0.000 1.064 12 F N 2.123 122.053 119.950 -0.033 0.000 2.429 12 F HA 0.299 4.826 4.527 0.000 0.000 0.350 12 F C 0.471 176.257 175.800 -0.024 0.000 1.262 12 F CA -0.803 57.175 58.000 -0.037 0.000 0.975 12 F CB -0.423 38.553 39.000 -0.039 0.000 1.648 12 F HN 0.351 nan 8.300 nan 0.000 0.472 13 R N 0.832 121.210 120.500 -0.204 0.000 2.080 13 R HA -0.090 4.250 4.340 -0.000 0.000 0.236 13 R C 1.810 178.092 176.300 -0.031 0.000 1.137 13 R CA 2.041 58.046 56.100 -0.159 0.000 0.943 13 R CB -0.597 29.627 30.300 -0.126 0.000 0.846 13 R HN 0.372 nan 8.270 nan 0.000 0.431 14 V N 1.550 121.466 119.914 0.005 0.000 2.324 14 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 14 V C 2.366 178.488 176.094 0.047 0.000 1.060 14 V CA 1.942 64.261 62.300 0.032 0.000 1.042 14 V CB -0.690 31.162 31.823 0.048 0.000 0.650 14 V HN 0.344 nan 8.190 nan 0.000 0.450 15 R N 0.607 121.154 120.500 0.077 0.000 2.096 15 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 15 R C 2.170 178.521 176.300 0.085 0.000 1.139 15 R CA 1.772 57.923 56.100 0.084 0.000 0.952 15 R CB -0.662 29.721 30.300 0.138 0.000 0.854 15 R HN 0.584 nan 8.270 nan 0.000 0.436 16 N N 0.809 119.578 118.700 0.116 0.000 2.309 16 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 16 N C 1.816 177.353 175.510 0.045 0.000 1.018 16 N CA 0.820 53.924 53.050 0.089 0.000 0.876 16 N CB -0.245 38.299 38.487 0.095 0.000 0.972 16 N HN 0.317 nan 8.380 nan 0.000 0.434 17 R N 1.354 121.873 120.500 0.032 0.000 2.081 17 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 17 R C 1.738 178.053 176.300 0.026 0.000 1.131 17 R CA 1.204 57.318 56.100 0.022 0.000 0.960 17 R CB -0.051 30.261 30.300 0.019 0.000 0.856 17 R HN 0.054 nan 8.270 nan 0.000 0.436 18 I N 0.915 121.503 120.570 0.030 0.000 2.617 18 I HA -0.110 4.060 4.170 -0.000 0.000 0.256 18 I C 1.842 177.973 176.117 0.023 0.000 1.167 18 I CA 1.062 62.378 61.300 0.028 0.000 1.469 18 I CB -1.098 36.917 38.000 0.025 0.000 1.098 18 I HN 0.184 nan 8.210 nan 0.000 0.436 19 K N 1.432 121.846 120.400 0.024 0.000 2.032 19 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 19 K C 2.181 178.792 176.600 0.018 0.000 1.048 19 K CA 1.495 57.794 56.287 0.020 0.000 0.927 19 K CB -0.193 32.323 32.500 0.027 0.000 0.712 19 K HN 0.333 nan 8.250 nan 0.000 0.441 20 R N 0.202 120.714 120.500 0.019 0.000 2.276 20 R HA 0.000 4.340 4.340 -0.000 0.000 0.203 20 R C 2.088 178.397 176.300 0.015 0.000 1.017 20 R CA 0.801 56.910 56.100 0.015 0.000 1.010 20 R CB -0.103 30.206 30.300 0.014 0.000 0.900 20 R HN 0.194 nan 8.270 nan 0.000 0.469 21 T N -0.260 114.304 114.554 0.017 0.000 2.674 21 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 21 T C 1.180 175.890 174.700 0.017 0.000 1.039 21 T CA 1.482 63.593 62.100 0.018 0.000 1.150 21 T CB 0.028 68.910 68.868 0.023 0.000 0.864 21 T HN 0.591 nan 8.240 nan 0.000 0.427 22 G N -0.195 108.616 108.800 0.017 0.000 2.623 22 G HA2 0.448 4.408 3.960 -0.000 0.000 0.085 22 G HA3 0.448 4.408 3.960 -0.000 0.000 0.085 22 G C -1.378 173.531 174.900 0.015 0.000 1.116 22 G CA -0.859 44.251 45.100 0.016 0.000 1.200 22 G HN 0.212 nan 8.290 nan 0.000 0.556 23 R N -0.595 119.916 120.500 0.017 0.000 2.902 23 R HA 0.739 5.079 4.340 -0.000 0.000 0.258 23 R C -0.437 175.875 176.300 0.020 0.000 1.071 23 R CA -0.841 55.268 56.100 0.016 0.000 1.024 23 R CB 1.430 31.739 30.300 0.015 0.000 1.184 23 R HN 0.656 nan 8.270 nan 0.000 0.492 24 L N 0.754 121.988 121.223 0.018 0.000 3.573 24 L HA -0.241 4.099 4.340 -0.000 0.000 0.578 24 L C 0.231 177.118 176.870 0.027 0.000 1.299 24 L CA 0.169 55.023 54.840 0.023 0.000 0.914 24 L CB -1.434 40.642 42.059 0.029 0.000 1.563 24 L HN 0.658 nan 8.230 nan 0.000 0.860 25 R N 1.362 121.871 120.500 0.015 0.000 2.738 25 R HA 0.470 4.810 4.340 -0.000 0.000 0.268 25 R C 0.109 176.410 176.300 0.002 0.000 1.062 25 R CA -0.447 55.655 56.100 0.003 0.000 1.158 25 R CB 0.671 30.962 30.300 -0.014 0.000 1.046 25 R HN 0.429 nan 8.270 nan 0.000 0.493 26 L N 3.040 124.245 121.223 -0.030 0.000 2.556 26 L HA 0.250 4.590 4.340 -0.000 0.000 0.243 26 L C -0.866 175.939 176.870 -0.107 0.000 1.331 26 L CA -0.275 54.552 54.840 -0.020 0.000 0.927 26 L CB 1.301 43.401 42.059 0.068 0.000 1.219 26 L HN 0.669 nan 8.230 nan 0.000 0.490 27 S N 1.552 117.223 115.700 -0.048 0.000 2.560 27 S HA 0.056 4.526 4.470 -0.000 0.000 0.323 27 S C 0.400 175.032 174.600 0.053 0.000 1.191 27 S CA -0.191 57.993 58.200 -0.027 0.000 1.231 27 S CB 0.157 63.360 63.200 0.004 0.000 1.224 27 S HN 0.317 nan 8.310 nan 0.000 0.545 28 V N 5.903 125.829 119.914 0.021 0.000 2.162 28 V HA 0.179 4.299 4.120 -0.000 0.000 0.255 28 V C -0.115 176.157 176.094 0.296 0.000 1.304 28 V CA -0.416 61.977 62.300 0.155 0.000 1.198 28 V CB -1.091 30.828 31.823 0.160 0.000 1.333 28 V HN 0.740 nan 8.190 nan 0.000 0.493 29 F N 5.985 126.052 119.950 0.195 0.000 2.421 29 F HA 0.632 5.159 4.527 -0.000 0.000 0.358 29 F C 0.611 176.585 175.800 0.290 0.000 1.115 29 F CA -0.897 57.266 58.000 0.272 0.000 1.160 29 F CB 0.485 39.555 39.000 0.117 0.000 1.123 29 F HN 0.512 nan 8.300 nan 0.000 0.508 30 R N 3.894 124.180 120.500 -0.356 0.000 2.604 30 R HA 0.637 4.977 4.340 -0.000 0.000 0.287 30 R C -0.637 175.366 176.300 -0.495 0.000 0.970 30 R CA -0.777 55.132 56.100 -0.319 0.000 0.946 30 R CB 1.366 31.436 30.300 -0.384 0.000 1.127 30 R HN 0.507 nan 8.270 nan 0.000 0.473 31 S N 1.369 117.013 115.700 -0.093 0.000 2.707 31 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 31 S C 1.051 175.639 174.600 -0.019 0.000 1.179 31 S CA -0.997 57.195 58.200 -0.012 0.000 0.992 31 S CB 0.399 63.714 63.200 0.190 0.000 1.030 31 S HN 0.669 nan 8.310 nan 0.000 0.554 32 L N 1.177 122.413 121.223 0.022 0.000 2.353 32 L HA 0.030 4.370 4.340 -0.000 0.000 0.220 32 L C 2.254 179.149 176.870 0.042 0.000 1.133 32 L CA 1.040 55.891 54.840 0.019 0.000 0.798 32 L CB -0.249 41.831 42.059 0.036 0.000 0.922 32 L HN 0.575 nan 8.230 nan 0.000 0.445 33 K N -1.924 118.547 120.400 0.119 0.000 2.585 33 K HA 0.142 4.462 4.320 -0.000 0.000 0.210 33 K C 0.540 177.191 176.600 0.084 0.000 1.504 33 K CA 0.049 56.401 56.287 0.108 0.000 1.029 33 K CB 0.711 33.301 32.500 0.150 0.000 1.332 33 K HN 0.268 nan 8.250 nan 0.000 0.569 34 H N -0.267 118.791 119.070 -0.019 0.000 2.500 34 H HA 0.348 4.904 4.556 -0.000 0.000 0.351 34 H C -0.569 174.707 175.328 -0.086 0.000 1.281 34 H CA -0.560 55.441 56.048 -0.079 0.000 1.368 34 H CB 1.678 31.414 29.762 -0.044 0.000 1.616 34 H HN -0.041 nan 8.280 nan 0.000 0.591 35 I N 1.552 122.088 120.570 -0.055 0.000 2.602 35 I HA 0.112 4.282 4.170 -0.000 0.000 0.274 35 I C -1.661 174.454 176.117 -0.002 0.000 1.191 35 I CA -0.268 61.034 61.300 0.004 0.000 1.068 35 I CB -0.375 37.604 38.000 -0.035 0.000 1.274 35 I HN 0.314 nan 8.210 nan 0.000 0.485 36 Y N 4.948 125.342 120.300 0.157 0.000 2.295 36 Y HA 0.816 5.366 4.550 -0.000 0.000 0.331 36 Y C 0.855 176.842 175.900 0.144 0.000 1.311 36 Y CA -0.207 57.992 58.100 0.164 0.000 1.430 36 Y CB 0.925 39.517 38.460 0.220 0.000 1.339 36 Y HN 0.684 nan 8.280 nan 0.000 0.552 37 A N 1.093 124.081 122.820 0.281 0.000 2.500 37 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 37 A C -1.651 176.020 177.584 0.145 0.000 1.048 37 A CA -0.908 51.243 52.037 0.191 0.000 0.791 37 A CB 1.004 20.096 19.000 0.154 0.000 1.309 37 A HN 0.619 nan 8.150 nan 0.000 0.397 38 Q N 1.500 121.367 119.800 0.112 0.000 2.372 38 Q HA 0.588 4.928 4.340 -0.000 0.000 0.273 38 Q C -0.547 175.485 176.000 0.053 0.000 1.078 38 Q CA -0.581 55.267 55.803 0.076 0.000 0.806 38 Q CB 2.275 31.048 28.738 0.058 0.000 1.332 38 Q HN 0.586 nan 8.270 nan 0.000 0.435 39 I N 3.283 123.880 120.570 0.046 0.000 2.243 39 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 39 I C -0.358 175.773 176.117 0.023 0.000 1.140 39 I CA -0.071 61.251 61.300 0.037 0.000 1.289 39 I CB -0.819 37.206 38.000 0.042 0.000 1.498 39 I HN 0.640 nan 8.210 nan 0.000 0.561 40 I N 3.018 123.595 120.570 0.012 0.000 2.441 40 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 40 I C 0.351 176.469 176.117 0.002 0.000 1.049 40 I CA -0.099 61.202 61.300 0.002 0.000 1.381 40 I CB 0.929 38.923 38.000 -0.010 0.000 1.409 40 I HN 0.336 nan 8.210 nan 0.000 0.523 41 D N 5.393 125.794 120.400 0.002 0.000 2.280 41 D HA 0.236 4.876 4.640 -0.000 0.000 0.236 41 D C -0.350 175.949 176.300 -0.002 0.000 1.082 41 D CA -0.349 53.652 54.000 0.003 0.000 0.834 41 D CB 0.958 41.761 40.800 0.006 0.000 1.100 41 D HN 0.324 nan 8.370 nan 0.000 0.486 42 D N 1.419 121.818 120.400 -0.002 0.000 2.314 42 D HA 0.102 4.742 4.640 -0.000 0.000 0.252 42 D C 0.518 176.816 176.300 -0.003 0.000 1.295 42 D CA 0.122 54.119 54.000 -0.005 0.000 0.995 42 D CB 0.216 41.014 40.800 -0.003 0.000 1.125 42 D HN 0.637 nan 8.370 nan 0.000 0.537 43 E N -0.885 119.313 120.200 -0.004 0.000 2.971 43 E HA -0.365 3.985 4.350 -0.000 0.000 0.278 43 E C 0.201 176.798 176.600 -0.004 0.000 1.009 43 E CA 1.370 57.769 56.400 -0.003 0.000 0.862 43 E CB -0.644 29.056 29.700 0.000 0.000 1.436 43 E HN 0.635 nan 8.360 nan 0.000 0.434 44 K N -3.908 116.488 120.400 -0.007 0.000 2.116 44 K HA 0.092 4.412 4.320 -0.000 0.000 0.125 44 K C 0.598 177.191 176.600 -0.011 0.000 2.138 44 K CA 0.013 56.295 56.287 -0.008 0.000 1.184 44 K CB -0.252 32.245 32.500 -0.005 0.000 2.323 44 K HN 0.592 nan 8.250 nan 0.000 0.469 45 G N 1.738 110.531 108.800 -0.013 0.000 2.502 45 G HA2 -0.053 3.908 3.960 -0.000 0.000 0.273 45 G HA3 -0.053 3.908 3.960 -0.000 0.000 0.273 45 G C -0.581 174.310 174.900 -0.015 0.000 1.021 45 G CA 0.055 45.144 45.100 -0.018 0.000 1.333 45 G HN 0.300 nan 8.290 nan 0.000 0.508 46 V N 1.938 121.846 119.914 -0.010 0.000 2.655 46 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 46 V C 0.481 176.573 176.094 -0.002 0.000 1.082 46 V CA -0.513 61.783 62.300 -0.006 0.000 0.899 46 V CB 2.106 33.927 31.823 -0.003 0.000 1.014 46 V HN 0.687 nan 8.190 nan 0.000 0.429 47 T N 5.665 120.219 114.554 -0.001 0.000 2.897 47 T HA 0.526 4.876 4.350 -0.000 0.000 0.294 47 T C 0.428 175.135 174.700 0.013 0.000 1.004 47 T CA -0.031 62.073 62.100 0.007 0.000 1.106 47 T CB 1.567 70.440 68.868 0.009 0.000 0.949 47 T HN 0.334 nan 8.240 nan 0.000 0.520 48 L N 2.690 123.924 121.223 0.019 0.000 3.058 48 L HA 0.348 4.688 4.340 -0.000 0.000 0.179 48 L C 0.558 177.444 176.870 0.028 0.000 1.400 48 L CA 0.290 55.143 54.840 0.022 0.000 1.241 48 L CB -0.461 41.611 42.059 0.022 0.000 1.515 48 L HN 0.357 nan 8.230 nan 0.000 0.724 49 V N 1.396 121.330 119.914 0.033 0.000 2.387 49 V HA 0.200 4.320 4.120 -0.000 0.000 0.260 49 V C 0.045 176.169 176.094 0.050 0.000 1.054 49 V CA -0.137 62.186 62.300 0.039 0.000 0.967 49 V CB 0.011 31.858 31.823 0.040 0.000 1.036 49 V HN 0.523 nan 8.190 nan 0.000 0.481 50 S N 3.728 119.459 115.700 0.052 0.000 2.497 50 S HA 0.599 5.069 4.470 -0.000 0.000 0.176 50 S C 0.205 174.850 174.600 0.076 0.000 1.445 50 S CA -0.287 57.956 58.200 0.071 0.000 1.092 50 S CB 0.945 64.186 63.200 0.069 0.000 1.216 50 S HN 0.885 nan 8.310 nan 0.000 0.486 51 A N 2.532 125.395 122.820 0.071 0.000 2.544 51 A HA 0.580 4.900 4.320 -0.000 0.000 0.301 51 A C 0.710 178.330 177.584 0.059 0.000 1.368 51 A CA -0.462 51.608 52.037 0.055 0.000 1.045 51 A CB -0.307 18.718 19.000 0.042 0.000 1.129 51 A HN 0.643 nan 8.150 nan 0.000 0.540 52 S N 1.185 116.917 115.700 0.052 0.000 2.617 52 S HA 0.358 4.828 4.470 -0.000 0.000 0.259 52 S C 1.364 175.901 174.600 -0.105 0.000 1.301 52 S CA 0.086 58.283 58.200 -0.005 0.000 0.984 52 S CB 1.342 64.563 63.200 0.035 0.000 0.954 52 S HN 0.879 nan 8.310 nan 0.000 0.572 53 S N -0.603 114.940 115.700 -0.262 0.000 3.064 53 S HA 0.258 4.728 4.470 -0.000 0.000 0.170 53 S C 1.568 176.024 174.600 -0.239 0.000 0.713 53 S CA -0.324 57.741 58.200 -0.225 0.000 0.891 53 S CB -0.739 62.317 63.200 -0.241 0.000 0.772 53 S HN 0.468 nan 8.310 nan 0.000 0.701 54 L N 2.005 123.015 121.223 -0.356 0.000 2.131 54 L HA 0.129 4.469 4.340 -0.000 0.000 0.210 54 L C 2.044 178.797 176.870 -0.196 0.000 1.092 54 L CA 1.651 56.242 54.840 -0.414 0.000 0.759 54 L CB -1.729 39.689 42.059 -1.068 0.000 0.903 54 L HN 0.571 nan 8.230 nan 0.000 0.435 55 A N -1.374 121.393 122.820 -0.088 0.000 2.648 55 A HA 0.238 4.558 4.320 -0.000 0.000 0.269 55 A C 1.342 178.939 177.584 0.022 0.000 1.392 55 A CA 0.222 52.298 52.037 0.064 0.000 1.019 55 A CB -0.242 18.902 19.000 0.239 0.000 1.009 55 A HN 0.334 nan 8.150 nan 0.000 0.565 56 L N -2.376 118.829 121.223 -0.030 0.000 2.511 56 L HA 0.476 4.816 4.340 -0.000 0.000 0.173 56 L C 1.106 177.964 176.870 -0.019 0.000 1.160 56 L CA 1.460 56.291 54.840 -0.015 0.000 0.964 56 L CB 0.154 42.197 42.059 -0.027 0.000 1.892 56 L HN 0.225 nan 8.230 nan 0.000 0.497 57 K N -1.822 118.554 120.400 -0.040 0.000 2.469 57 K HA 0.138 4.458 4.320 -0.000 0.000 0.143 57 K C -0.384 176.187 176.600 -0.049 0.000 2.062 57 K CA -0.104 56.162 56.287 -0.034 0.000 1.292 57 K CB 0.087 32.574 32.500 -0.022 0.000 2.267 57 K HN 0.086 nan 8.250 nan 0.000 0.535 58 L N 4.042 125.228 121.223 -0.063 0.000 2.489 58 L HA -0.016 4.324 4.340 -0.000 0.000 0.285 58 L C 1.253 178.077 176.870 -0.077 0.000 1.259 58 L CA 0.765 55.565 54.840 -0.067 0.000 0.828 58 L CB 0.259 42.272 42.059 -0.076 0.000 1.094 58 L HN 0.296 nan 8.230 nan 0.000 0.524 59 K N 1.056 121.416 120.400 -0.066 0.000 2.353 59 K HA 0.331 4.651 4.320 -0.000 0.000 0.191 59 K C 0.368 176.919 176.600 -0.082 0.000 1.102 59 K CA 0.354 56.604 56.287 -0.063 0.000 1.131 59 K CB -0.534 31.936 32.500 -0.049 0.000 1.566 59 K HN 0.650 nan 8.250 nan 0.000 0.490 60 G N 0.430 109.186 108.800 -0.072 0.000 2.919 60 G HA2 0.243 4.203 3.960 -0.000 0.000 0.303 60 G HA3 0.243 4.203 3.960 -0.000 0.000 0.303 60 G C -1.540 173.322 174.900 -0.064 0.000 1.611 60 G CA -0.552 44.501 45.100 -0.079 0.000 0.876 60 G HN 0.625 nan 8.290 nan 0.000 0.481 61 N N 2.291 120.948 118.700 -0.070 0.000 3.091 61 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 61 N C 1.674 177.145 175.510 -0.065 0.000 1.398 61 N CA -0.195 52.820 53.050 -0.059 0.000 0.938 61 N CB 0.213 38.670 38.487 -0.050 0.000 1.605 61 N HN 0.467 nan 8.380 nan 0.000 0.597 62 K N -1.206 119.152 120.400 -0.070 0.000 2.127 62 K HA -0.362 3.958 4.320 -0.000 0.000 0.222 62 K C 1.448 178.004 176.600 -0.072 0.000 1.034 62 K CA 2.828 59.070 56.287 -0.074 0.000 0.955 62 K CB -1.400 31.060 32.500 -0.067 0.000 0.786 62 K HN 0.466 nan 8.250 nan 0.000 0.465 63 T N -0.441 114.071 114.554 -0.069 0.000 2.614 63 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 63 T C 1.829 176.491 174.700 -0.064 0.000 1.055 63 T CA 1.432 63.488 62.100 -0.073 0.000 1.162 63 T CB -0.434 68.387 68.868 -0.078 0.000 0.863 63 T HN 0.293 nan 8.240 nan 0.000 0.414 64 E N 0.926 121.091 120.200 -0.057 0.000 2.153 64 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 64 E C 2.292 178.863 176.600 -0.048 0.000 0.988 64 E CA 0.554 56.924 56.400 -0.049 0.000 0.811 64 E CB -0.768 28.905 29.700 -0.044 0.000 0.746 64 E HN 0.383 nan 8.360 nan 0.000 0.466 65 V N 0.631 120.512 119.914 -0.056 0.000 2.427 65 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 65 V C 2.158 178.220 176.094 -0.053 0.000 1.051 65 V CA 1.685 63.948 62.300 -0.061 0.000 1.048 65 V CB -0.754 31.020 31.823 -0.082 0.000 0.666 65 V HN 0.349 nan 8.190 nan 0.000 0.456 66 A N 0.518 123.307 122.820 -0.051 0.000 1.877 66 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 66 A C 2.358 179.929 177.584 -0.022 0.000 1.186 66 A CA 1.779 53.795 52.037 -0.035 0.000 0.620 66 A CB -0.454 18.522 19.000 -0.040 0.000 0.822 66 A HN 0.549 nan 8.150 nan 0.000 0.443 67 R N -0.366 120.116 120.500 -0.030 0.000 2.083 67 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 67 R C 2.444 178.735 176.300 -0.014 0.000 1.137 67 R CA 1.839 57.926 56.100 -0.022 0.000 0.951 67 R CB -0.488 29.794 30.300 -0.030 0.000 0.851 67 R HN 0.686 nan 8.270 nan 0.000 0.434 68 Q N 0.312 120.100 119.800 -0.020 0.000 2.046 68 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 68 Q C 2.312 178.307 176.000 -0.010 0.000 0.975 68 Q CA 1.337 57.130 55.803 -0.016 0.000 0.836 68 Q CB -0.206 28.518 28.738 -0.024 0.000 0.896 68 Q HN 0.191 nan 8.270 nan 0.000 0.428 69 V N 0.842 120.748 119.914 -0.013 0.000 2.594 69 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 69 V C 1.862 177.966 176.094 0.018 0.000 1.069 69 V CA 2.163 64.460 62.300 -0.004 0.000 1.082 69 V CB -0.668 31.146 31.823 -0.016 0.000 0.680 69 V HN 0.502 nan 8.190 nan 0.000 0.469 70 G N -0.256 108.556 108.800 0.021 0.000 2.394 70 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 70 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 70 G C 1.642 176.559 174.900 0.028 0.000 1.165 70 G CA 0.583 45.705 45.100 0.036 0.000 0.784 70 G HN 0.516 nan 8.290 nan 0.000 0.535 71 R N 0.604 121.113 120.500 0.015 0.000 2.193 71 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 71 R C 2.867 179.175 176.300 0.014 0.000 1.110 71 R CA 0.851 56.958 56.100 0.012 0.000 0.988 71 R CB -0.250 30.052 30.300 0.004 0.000 0.871 71 R HN 0.350 nan 8.270 nan 0.000 0.458 72 A N 1.345 124.174 122.820 0.014 0.000 1.930 72 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 72 A C 2.136 179.735 177.584 0.024 0.000 1.175 72 A CA 0.985 53.032 52.037 0.015 0.000 0.627 72 A CB -0.377 18.631 19.000 0.012 0.000 0.815 72 A HN 0.161 nan 8.150 nan 0.000 0.443 73 L N -0.746 120.497 121.223 0.034 0.000 2.046 73 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 73 L C 3.122 180.013 176.870 0.036 0.000 1.077 73 L CA 1.024 55.889 54.840 0.042 0.000 0.747 73 L CB -0.633 41.462 42.059 0.059 0.000 0.896 73 L HN 0.431 nan 8.230 nan 0.000 0.432 74 A N 0.221 123.060 122.820 0.031 0.000 1.865 74 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 74 A C 2.174 179.771 177.584 0.021 0.000 1.191 74 A CA 1.984 54.036 52.037 0.026 0.000 0.623 74 A CB -0.553 18.459 19.000 0.021 0.000 0.826 74 A HN 0.482 nan 8.150 nan 0.000 0.444 75 E N -0.124 120.086 120.200 0.018 0.000 2.038 75 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 75 E C 2.099 178.709 176.600 0.016 0.000 1.000 75 E CA 1.590 57.998 56.400 0.015 0.000 0.803 75 E CB -0.246 29.461 29.700 0.012 0.000 0.750 75 E HN 0.638 nan 8.360 nan 0.000 0.448 76 K N 0.623 121.035 120.400 0.019 0.000 2.147 76 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 76 K C 2.134 178.747 176.600 0.022 0.000 1.049 76 K CA 1.076 57.375 56.287 0.020 0.000 0.936 76 K CB -0.084 32.430 32.500 0.023 0.000 0.722 76 K HN 0.059 nan 8.250 nan 0.000 0.446 77 A N 1.568 124.403 122.820 0.025 0.000 1.854 77 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 77 A C 2.076 179.673 177.584 0.021 0.000 1.192 77 A CA 0.893 52.946 52.037 0.026 0.000 0.611 77 A CB -0.643 18.376 19.000 0.032 0.000 0.832 77 A HN 0.139 nan 8.150 nan 0.000 0.442 78 L N -0.442 120.792 121.223 0.019 0.000 2.349 78 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 78 L C 2.846 179.724 176.870 0.014 0.000 1.130 78 L CA 0.738 55.588 54.840 0.016 0.000 0.791 78 L CB -0.494 41.574 42.059 0.014 0.000 0.918 78 L HN 0.490 nan 8.230 nan 0.000 0.444 79 A N -0.084 122.744 122.820 0.014 0.000 1.930 79 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 79 A C 2.050 179.642 177.584 0.012 0.000 1.176 79 A CA 0.829 52.873 52.037 0.012 0.000 0.632 79 A CB -0.288 18.719 19.000 0.012 0.000 0.819 79 A HN 0.381 nan 8.150 nan 0.000 0.445 80 L N -0.868 120.364 121.223 0.014 0.000 2.591 80 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 80 L C 1.416 178.294 176.870 0.013 0.000 1.133 80 L CA 0.485 55.333 54.840 0.013 0.000 0.880 80 L CB -0.188 41.880 42.059 0.015 0.000 1.033 80 L HN 0.574 nan 8.230 nan 0.000 0.450 81 G N 0.924 109.732 108.800 0.013 0.000 2.182 81 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 81 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 81 G C 0.017 174.926 174.900 0.015 0.000 1.042 81 G CA -0.261 44.847 45.100 0.013 0.000 0.775 81 G HN 0.134 nan 8.290 nan 0.000 0.501 82 I N -0.826 119.755 120.570 0.018 0.000 2.676 82 I HA 0.633 4.803 4.170 -0.000 0.000 0.309 82 I C 0.957 177.087 176.117 0.022 0.000 0.990 82 I CA -0.619 60.694 61.300 0.021 0.000 1.168 82 I CB 1.651 39.665 38.000 0.024 0.000 1.343 82 I HN 0.192 nan 8.210 nan 0.000 0.482 83 K N 1.502 121.917 120.400 0.024 0.000 2.552 83 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 83 K C 0.103 176.720 176.600 0.029 0.000 1.785 83 K CA -0.129 56.173 56.287 0.025 0.000 1.076 83 K CB 0.595 33.106 32.500 0.019 0.000 1.559 83 K HN 0.516 nan 8.250 nan 0.000 0.591 84 Q N 2.245 122.063 119.800 0.030 0.000 2.257 84 Q HA 0.050 4.390 4.340 -0.000 0.000 0.273 84 Q C -0.470 175.558 176.000 0.048 0.000 1.153 84 Q CA 0.416 56.239 55.803 0.034 0.000 0.922 84 Q CB 0.681 29.437 28.738 0.030 0.000 1.242 84 Q HN 0.064 nan 8.270 nan 0.000 0.409 85 V N 4.187 124.133 119.914 0.052 0.000 2.248 85 V HA 0.189 4.309 4.120 -0.000 0.000 0.309 85 V C 0.647 176.805 176.094 0.107 0.000 1.722 85 V CA 0.315 62.661 62.300 0.078 0.000 1.693 85 V CB -1.145 30.714 31.823 0.059 0.000 1.470 85 V HN 0.796 nan 8.190 nan 0.000 0.518 86 A N 1.979 124.855 122.820 0.094 0.000 3.026 86 A HA 0.326 4.646 4.320 -0.000 0.000 0.272 86 A C 0.021 177.682 177.584 0.129 0.000 1.782 86 A CA -0.296 51.798 52.037 0.095 0.000 1.451 86 A CB -0.754 18.279 19.000 0.055 0.000 1.081 86 A HN 0.529 nan 8.150 nan 0.000 0.611 87 F N 1.632 121.598 119.950 0.027 0.000 2.539 87 F HA 0.280 4.807 4.527 -0.000 0.000 0.340 87 F C 0.332 176.163 175.800 0.052 0.000 1.185 87 F CA 0.289 58.314 58.000 0.042 0.000 1.333 87 F CB 0.688 39.708 39.000 0.033 0.000 1.152 87 F HN 0.447 nan 8.300 nan 0.000 0.602 88 D N 4.729 124.503 120.400 -1.042 0.000 2.389 88 D HA 0.229 4.869 4.640 -0.000 0.000 0.256 88 D C 0.801 176.521 176.300 -0.967 0.000 1.239 88 D CA -0.374 53.214 54.000 -0.687 0.000 0.925 88 D CB 0.767 41.375 40.800 -0.320 0.000 1.145 88 D HN 0.673 nan 8.370 nan 0.000 0.542 89 R N 2.137 122.322 120.500 -0.524 0.000 2.119 89 R HA -0.042 4.298 4.340 -0.000 0.000 0.246 89 R C 1.098 177.425 176.300 0.045 0.000 1.146 89 R CA 1.094 57.199 56.100 0.008 0.000 0.962 89 R CB -0.339 30.110 30.300 0.248 0.000 0.863 89 R HN 0.627 nan 8.270 nan 0.000 0.442 90 G N 1.906 110.683 108.800 -0.038 0.000 2.505 90 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.191 90 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.191 90 G C -1.997 172.781 174.900 -0.204 0.000 0.542 90 G CA -0.582 44.492 45.100 -0.044 0.000 0.917 90 G HN 0.132 nan 8.290 nan 0.000 0.336 91 P HA -0.178 nan 4.420 nan 0.000 0.020 91 P C -0.355 176.725 177.300 -0.367 0.000 0.552 91 P CA 1.488 64.456 63.100 -0.219 0.000 1.026 91 P CB -0.999 30.570 31.700 -0.217 0.000 1.877 92 Y N -1.034 119.324 120.300 0.097 0.000 2.457 92 Y HA 0.360 4.910 4.550 0.000 0.000 0.343 92 Y C 0.841 176.829 175.900 0.146 0.000 0.994 92 Y CA -1.704 56.458 58.100 0.103 0.000 1.031 92 Y CB 1.844 40.364 38.460 0.101 0.000 1.246 92 Y HN -0.314 nan 8.280 nan 0.000 0.449 93 K N 2.502 123.088 120.400 0.309 0.000 2.379 93 K HA 0.071 4.391 4.320 -0.000 0.000 0.284 93 K C -1.184 175.584 176.600 0.280 0.000 1.044 93 K CA -0.154 56.279 56.287 0.244 0.000 0.974 93 K CB 0.166 32.761 32.500 0.157 0.000 0.962 93 K HN 0.580 nan 8.250 nan 0.000 0.474 94 Y N 5.308 125.711 120.300 0.173 0.000 2.637 94 Y HA 0.135 4.685 4.550 -0.000 0.000 0.350 94 Y C 0.257 176.254 175.900 0.163 0.000 1.069 94 Y CA 1.053 59.235 58.100 0.137 0.000 1.397 94 Y CB 0.114 38.624 38.460 0.083 0.000 1.163 94 Y HN 1.019 nan 8.280 nan 0.000 0.527 95 H N 1.973 120.798 119.070 -0.408 0.000 1.876 95 H HA 0.199 4.755 4.556 -0.000 0.000 0.124 95 H C 0.910 176.067 175.328 -0.286 0.000 0.939 95 H CA 0.617 56.444 56.048 -0.368 0.000 0.511 95 H CB -0.164 29.512 29.762 -0.143 0.000 0.417 95 H HN 0.655 nan 8.280 nan 0.000 0.269 96 G N 0.575 109.206 108.800 -0.281 0.000 2.930 96 G HA2 0.181 4.141 3.960 -0.000 0.000 0.209 96 G HA3 0.181 4.141 3.960 -0.000 0.000 0.209 96 G C 0.845 175.626 174.900 -0.198 0.000 2.018 96 G CA 0.028 44.958 45.100 -0.284 0.000 0.751 96 G HN 0.184 nan 8.290 nan 0.000 0.770 97 R N 0.199 120.621 120.500 -0.131 0.000 2.070 97 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 97 R C 2.703 178.958 176.300 -0.075 0.000 1.138 97 R CA 2.017 58.050 56.100 -0.111 0.000 0.936 97 R CB -1.107 29.116 30.300 -0.127 0.000 0.839 97 R HN 0.356 nan 8.270 nan 0.000 0.429 98 V N 0.373 120.259 119.914 -0.047 0.000 2.546 98 V HA -0.268 3.852 4.120 -0.000 0.000 0.254 98 V C 2.305 178.449 176.094 0.084 0.000 1.076 98 V CA 2.063 64.418 62.300 0.090 0.000 1.087 98 V CB -0.731 31.220 31.823 0.214 0.000 0.674 98 V HN 0.287 nan 8.190 nan 0.000 0.470 99 K N 1.432 121.788 120.400 -0.075 0.000 1.985 99 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 99 K C 2.264 178.813 176.600 -0.085 0.000 1.047 99 K CA 1.876 58.038 56.287 -0.209 0.000 0.932 99 K CB -0.636 31.550 32.500 -0.523 0.000 0.716 99 K HN 0.517 nan 8.250 nan 0.000 0.439 100 A N 1.590 124.353 122.820 -0.094 0.000 2.024 100 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 100 A C 2.007 179.585 177.584 -0.010 0.000 1.164 100 A CA 0.994 52.997 52.037 -0.057 0.000 0.643 100 A CB -0.490 18.470 19.000 -0.067 0.000 0.806 100 A HN 0.296 nan 8.150 nan 0.000 0.451 101 L N -0.561 120.677 121.223 0.025 0.000 1.924 101 L HA -0.229 4.111 4.340 -0.000 0.000 0.222 101 L C 3.009 179.921 176.870 0.070 0.000 1.081 101 L CA 2.444 57.332 54.840 0.081 0.000 0.780 101 L CB -1.703 40.467 42.059 0.186 0.000 0.891 101 L HN 0.442 nan 8.230 nan 0.000 0.434 102 A N -1.059 121.780 122.820 0.033 0.000 2.070 102 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 102 A C 2.228 179.791 177.584 -0.034 0.000 1.159 102 A CA 1.517 53.526 52.037 -0.047 0.000 0.656 102 A CB -0.497 18.279 19.000 -0.373 0.000 0.800 102 A HN 0.580 nan 8.150 nan 0.000 0.453 103 E N -0.408 119.785 120.200 -0.013 0.000 2.017 103 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 103 E C 2.104 178.702 176.600 -0.004 0.000 0.997 103 E CA 1.182 57.581 56.400 -0.002 0.000 0.804 103 E CB -0.416 29.278 29.700 -0.010 0.000 0.757 103 E HN 0.485 nan 8.360 nan 0.000 0.448 104 G N 0.203 109.002 108.800 -0.002 0.000 2.422 104 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 104 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 104 G C 1.599 176.505 174.900 0.010 0.000 1.140 104 G CA 0.759 45.859 45.100 0.001 0.000 0.775 104 G HN 0.406 nan 8.290 nan 0.000 0.545 105 A N 0.679 123.512 122.820 0.021 0.000 1.930 105 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 105 A C 2.419 180.018 177.584 0.024 0.000 1.175 105 A CA 1.448 53.504 52.037 0.032 0.000 0.627 105 A CB -0.244 18.792 19.000 0.059 0.000 0.815 105 A HN 0.345 nan 8.150 nan 0.000 0.443 106 R N -0.665 119.842 120.500 0.012 0.000 2.210 106 R HA 0.066 4.406 4.340 -0.000 0.000 0.203 106 R C 1.193 177.494 176.300 0.002 0.000 1.010 106 R CA 0.499 56.602 56.100 0.005 0.000 1.008 106 R CB 0.056 30.350 30.300 -0.010 0.000 0.923 106 R HN 0.334 nan 8.270 nan 0.000 0.469 107 E N 0.379 120.580 120.200 0.001 0.000 2.516 107 E HA 0.039 4.389 4.350 -0.000 0.000 0.199 107 E C 0.628 177.229 176.600 0.002 0.000 1.069 107 E CA 0.492 56.892 56.400 -0.000 0.000 0.876 107 E CB 0.455 30.153 29.700 -0.003 0.000 0.843 107 E HN 0.375 nan 8.360 nan 0.000 0.530 108 G N 0.000 108.803 108.800 0.005 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.104 45.100 0.006 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925