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 3oh5_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 0.000 176.599 176.600 -0.001 0.000 0.988 11 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 11 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 12 F N 2.789 122.744 119.950 0.008 0.000 2.377 12 F HA 0.432 4.959 4.527 0.000 0.000 0.360 12 F C 1.432 177.233 175.800 0.002 0.000 1.147 12 F CA -1.018 56.989 58.000 0.012 0.000 1.170 12 F CB 0.667 39.681 39.000 0.025 0.000 1.339 12 F HN 0.467 nan 8.300 nan 0.000 0.552 13 R N 1.789 122.340 120.500 0.086 0.000 2.187 13 R HA 0.001 4.341 4.340 0.000 0.000 0.215 13 R C 1.103 177.450 176.300 0.078 0.000 1.106 13 R CA 1.053 57.171 56.100 0.031 0.000 0.869 13 R CB -1.104 29.212 30.300 0.027 0.000 0.789 13 R HN 0.601 nan 8.270 nan 0.000 0.447 14 V N -0.748 119.215 119.914 0.083 0.000 0.664 14 V HA -0.345 3.775 4.120 0.000 0.000 0.092 14 V C -0.798 175.307 176.094 0.019 0.000 1.163 14 V CA 1.813 64.158 62.300 0.075 0.000 3.184 14 V CB -0.905 31.000 31.823 0.136 0.000 0.393 14 V HN 0.763 nan 8.190 nan 0.000 0.378 15 R N 0.348 120.847 120.500 -0.001 0.000 2.939 15 R HA -0.204 4.136 4.340 0.000 0.000 0.255 15 R C 0.256 176.527 176.300 -0.049 0.000 0.882 15 R CA 1.039 57.120 56.100 -0.032 0.000 0.658 15 R CB -2.443 27.844 30.300 -0.023 0.000 1.447 15 R HN 0.853 nan 8.270 nan 0.000 0.506 16 N N 1.167 119.805 118.700 -0.103 0.000 2.300 16 N HA -0.041 4.699 4.740 0.000 0.000 0.179 16 N C 0.741 176.181 175.510 -0.116 0.000 1.016 16 N CA 0.701 53.670 53.050 -0.135 0.000 0.876 16 N CB 0.091 38.390 38.487 -0.313 0.000 0.979 16 N HN 0.423 nan 8.380 nan 0.000 0.432 17 R N 0.627 121.053 120.500 -0.122 0.000 3.127 17 R HA -0.061 4.279 4.340 0.000 0.000 0.290 17 R C 0.784 177.051 176.300 -0.055 0.000 1.089 17 R CA -0.084 55.966 56.100 -0.083 0.000 1.188 17 R CB -0.028 30.226 30.300 -0.077 0.000 1.175 17 R HN -0.064 nan 8.270 nan 0.000 0.550 18 I N -0.881 119.665 120.570 -0.041 0.000 4.624 18 I HA -0.421 3.749 4.170 0.000 0.000 0.049 18 I C 1.352 177.456 176.117 -0.022 0.000 0.621 18 I CA 2.401 63.684 61.300 -0.029 0.000 0.836 18 I CB -0.958 37.027 38.000 -0.026 0.000 0.765 18 I HN 0.848 nan 8.210 nan 0.000 0.159 19 K N 1.500 121.885 120.400 -0.023 0.000 2.668 19 K HA -0.035 4.285 4.320 0.000 0.000 0.204 19 K C -0.175 176.416 176.600 -0.015 0.000 1.016 19 K CA 0.216 56.494 56.287 -0.015 0.000 1.131 19 K CB 0.024 32.518 32.500 -0.010 0.000 0.891 19 K HN 0.098 nan 8.250 nan 0.000 0.499 20 R N 0.416 120.904 120.500 -0.021 0.000 2.198 20 R HA 0.134 4.474 4.340 0.000 0.000 0.339 20 R C 0.137 176.431 176.300 -0.009 0.000 1.020 20 R CA -0.146 55.944 56.100 -0.016 0.000 0.864 20 R CB 1.331 31.615 30.300 -0.027 0.000 1.105 20 R HN 0.058 nan 8.270 nan 0.000 0.463 21 T N -0.139 114.414 114.554 -0.002 0.000 3.138 21 T HA 0.062 4.412 4.350 0.000 0.000 0.245 21 T C 1.157 175.859 174.700 0.003 0.000 0.982 21 T CA 0.538 62.638 62.100 -0.000 0.000 1.134 21 T CB 0.195 69.063 68.868 0.001 0.000 1.032 21 T HN 0.659 nan 8.240 nan 0.000 0.442 22 G N 2.820 111.624 108.800 0.008 0.000 3.180 22 G HA2 0.325 4.285 3.960 0.000 0.000 0.252 22 G HA3 0.325 4.285 3.960 0.000 0.000 0.252 22 G C 0.035 174.943 174.900 0.012 0.000 0.871 22 G CA -0.185 44.922 45.100 0.010 0.000 1.979 22 G HN 0.360 nan 8.290 nan 0.000 0.624 23 R N -1.188 119.317 120.500 0.009 0.000 3.115 23 R HA -0.181 4.159 4.340 0.000 0.000 0.615 23 R C -0.088 176.221 176.300 0.015 0.000 0.927 23 R CA 0.146 56.252 56.100 0.010 0.000 1.826 23 R CB -0.327 29.979 30.300 0.010 0.000 1.936 23 R HN 0.440 nan 8.270 nan 0.000 0.604 24 L N 0.076 121.307 121.223 0.014 0.000 3.092 24 L HA -0.216 4.124 4.340 0.000 0.000 0.617 24 L C 0.380 177.264 176.870 0.023 0.000 1.006 24 L CA 1.349 56.201 54.840 0.020 0.000 1.302 24 L CB -0.890 41.186 42.059 0.028 0.000 1.573 24 L HN 0.704 nan 8.230 nan 0.000 0.771 25 R N 3.263 123.770 120.500 0.012 0.000 2.346 25 R HA 0.598 4.938 4.340 0.000 0.000 0.311 25 R C -0.108 176.195 176.300 0.004 0.000 0.983 25 R CA -0.782 55.317 56.100 -0.001 0.000 0.880 25 R CB 1.112 31.397 30.300 -0.025 0.000 1.100 25 R HN 0.494 nan 8.270 nan 0.000 0.453 26 L N 4.002 125.226 121.223 0.002 0.000 2.353 26 L HA 0.324 4.664 4.340 0.000 0.000 0.269 26 L C -0.892 175.905 176.870 -0.121 0.000 1.085 26 L CA -0.023 54.821 54.840 0.007 0.000 0.938 26 L CB 1.035 43.170 42.059 0.127 0.000 1.312 26 L HN 0.655 nan 8.230 nan 0.000 0.429 27 S N 1.943 117.598 115.700 -0.076 0.000 2.545 27 S HA 0.291 4.761 4.470 0.000 0.000 0.275 27 S C 0.720 175.301 174.600 -0.032 0.000 1.299 27 S CA -0.719 57.424 58.200 -0.094 0.000 1.048 27 S CB 1.795 64.965 63.200 -0.049 0.000 0.938 27 S HN 0.434 nan 8.310 nan 0.000 0.496 28 V N 2.780 122.672 119.914 -0.038 0.000 3.324 28 V HA 0.527 4.647 4.120 0.000 0.000 0.192 28 V C 0.065 176.296 176.094 0.228 0.000 1.223 28 V CA -0.116 62.234 62.300 0.084 0.000 1.400 28 V CB -0.526 31.341 31.823 0.072 0.000 1.277 28 V HN 0.966 nan 8.190 nan 0.000 0.486 29 F N 1.367 121.327 119.950 0.015 0.000 2.169 29 F HA -0.073 4.454 4.527 0.000 0.000 0.526 29 F C -0.394 175.429 175.800 0.037 0.000 1.294 29 F CA -0.538 57.459 58.000 -0.005 0.000 1.686 29 F CB -0.124 38.827 39.000 -0.083 0.000 2.697 29 F HN 0.483 nan 8.300 nan 0.000 0.724 30 R N 5.423 125.762 120.500 -0.268 0.000 2.265 30 R HA 0.697 5.037 4.340 0.000 0.000 0.319 30 R C -0.023 175.939 176.300 -0.564 0.000 1.006 30 R CA 0.447 56.367 56.100 -0.300 0.000 0.880 30 R CB 1.759 32.008 30.300 -0.086 0.000 1.077 30 R HN 0.478 nan 8.270 nan 0.000 0.454 31 S N 2.614 118.002 115.700 -0.519 0.000 2.078 31 S HA 0.220 4.690 4.470 0.000 0.000 0.194 31 S C 0.833 175.340 174.600 -0.155 0.000 1.346 31 S CA 0.132 58.083 58.200 -0.416 0.000 1.309 31 S CB -0.098 62.986 63.200 -0.193 0.000 0.721 31 S HN 0.678 nan 8.310 nan 0.000 0.396 32 L N -0.522 120.663 121.223 -0.062 0.000 2.685 32 L HA 0.369 4.709 4.340 0.000 0.000 0.235 32 L C 2.057 178.942 176.870 0.025 0.000 1.070 32 L CA 0.212 55.044 54.840 -0.014 0.000 0.888 32 L CB -0.086 41.972 42.059 -0.001 0.000 1.203 32 L HN 0.362 nan 8.230 nan 0.000 0.499 33 K N -1.036 119.406 120.400 0.070 0.000 2.306 33 K HA 0.227 4.547 4.320 0.000 0.000 0.200 33 K C 0.680 177.481 176.600 0.334 0.000 1.083 33 K CA 0.679 57.082 56.287 0.194 0.000 0.959 33 K CB 0.394 33.039 32.500 0.242 0.000 0.994 33 K HN 0.296 nan 8.250 nan 0.000 0.492 34 H N -1.278 117.801 119.070 0.015 0.000 3.424 34 H HA 0.491 5.047 4.556 0.000 0.000 0.249 34 H C -0.526 174.819 175.328 0.029 0.000 1.664 34 H CA -1.033 55.033 56.048 0.030 0.000 1.629 34 H CB 2.143 31.948 29.762 0.071 0.000 1.444 34 H HN -0.109 nan 8.280 nan 0.000 0.927 35 I N 1.340 122.080 120.570 0.283 0.000 2.693 35 I HA 0.041 4.211 4.170 0.000 0.000 0.271 35 I C -1.733 174.591 176.117 0.346 0.000 1.408 35 I CA -0.427 61.001 61.300 0.213 0.000 1.179 35 I CB 0.278 38.319 38.000 0.069 0.000 1.497 35 I HN 0.397 nan 8.210 nan 0.000 0.434 36 Y N 5.547 125.872 120.300 0.042 0.000 2.408 36 Y HA 0.862 5.412 4.550 0.000 0.000 0.324 36 Y C 0.610 176.584 175.900 0.123 0.000 1.302 36 Y CA -1.709 56.460 58.100 0.116 0.000 1.384 36 Y CB 0.865 39.438 38.460 0.188 0.000 1.367 36 Y HN 0.589 nan 8.280 nan 0.000 0.525 37 A N 0.873 123.860 122.820 0.279 0.000 2.491 37 A HA 0.543 4.863 4.320 0.000 0.000 0.293 37 A C -1.355 176.313 177.584 0.141 0.000 1.047 37 A CA -0.682 51.465 52.037 0.184 0.000 0.735 37 A CB 1.302 20.395 19.000 0.155 0.000 1.281 37 A HN 0.720 nan 8.150 nan 0.000 0.398 38 Q N 2.035 121.900 119.800 0.107 0.000 2.321 38 Q HA 0.512 4.852 4.340 0.000 0.000 0.270 38 Q C -1.192 174.839 176.000 0.052 0.000 1.032 38 Q CA -0.726 55.123 55.803 0.077 0.000 0.784 38 Q CB 1.595 30.372 28.738 0.065 0.000 1.264 38 Q HN 0.675 nan 8.270 nan 0.000 0.448 39 I N 5.675 126.275 120.570 0.050 0.000 2.291 39 I HA 0.281 4.451 4.170 0.000 0.000 0.292 39 I C -0.185 175.948 176.117 0.028 0.000 1.064 39 I CA -0.047 61.277 61.300 0.041 0.000 1.269 39 I CB 0.403 38.431 38.000 0.047 0.000 1.418 39 I HN 0.585 nan 8.210 nan 0.000 0.485 40 I N 5.220 125.800 120.570 0.017 0.000 2.412 40 I HA 0.214 4.384 4.170 0.000 0.000 0.296 40 I C -0.085 176.035 176.117 0.006 0.000 0.987 40 I CA -0.713 60.591 61.300 0.008 0.000 1.180 40 I CB 1.981 39.978 38.000 -0.004 0.000 1.340 40 I HN 0.404 nan 8.210 nan 0.000 0.455 41 D N 5.022 125.426 120.400 0.006 0.000 2.412 41 D HA 0.273 4.913 4.640 0.000 0.000 0.224 41 D C -0.470 175.830 176.300 -0.001 0.000 1.093 41 D CA -0.249 53.754 54.000 0.004 0.000 0.850 41 D CB 0.743 41.547 40.800 0.007 0.000 1.046 41 D HN 0.384 nan 8.370 nan 0.000 0.507 42 D N 1.861 122.259 120.400 -0.004 0.000 2.440 42 D HA 0.208 4.848 4.640 0.000 0.000 0.269 42 D C 0.726 177.023 176.300 -0.005 0.000 1.249 42 D CA -0.366 53.629 54.000 -0.008 0.000 1.055 42 D CB 0.361 41.154 40.800 -0.012 0.000 1.104 42 D HN 0.472 nan 8.370 nan 0.000 0.561 43 E N -1.606 118.590 120.200 -0.007 0.000 3.812 43 E HA -0.332 4.018 4.350 0.000 0.000 0.321 43 E C 0.492 177.089 176.600 -0.004 0.000 0.674 43 E CA 1.349 57.746 56.400 -0.005 0.000 1.113 43 E CB -0.423 29.276 29.700 -0.003 0.000 1.602 43 E HN 0.245 nan 8.360 nan 0.000 0.440 44 K N -0.729 119.669 120.400 -0.004 0.000 2.609 44 K HA 0.207 4.527 4.320 0.000 0.000 0.195 44 K C 0.189 176.787 176.600 -0.004 0.000 1.144 44 K CA 0.574 56.859 56.287 -0.003 0.000 1.084 44 K CB 1.135 33.635 32.500 -0.000 0.000 0.877 44 K HN 0.186 nan 8.250 nan 0.000 0.540 45 G N 1.528 110.325 108.800 -0.006 0.000 2.359 45 G HA2 -0.228 3.732 3.960 0.000 0.000 0.278 45 G HA3 -0.228 3.732 3.960 0.000 0.000 0.278 45 G C -0.301 174.596 174.900 -0.006 0.000 0.872 45 G CA 0.896 45.990 45.100 -0.009 0.000 1.185 45 G HN 0.144 nan 8.290 nan 0.000 0.474 46 V N -0.327 119.585 119.914 -0.002 0.000 3.049 46 V HA 0.705 4.825 4.120 0.000 0.000 0.309 46 V C 0.187 176.284 176.094 0.005 0.000 1.148 46 V CA -0.666 61.635 62.300 0.002 0.000 0.990 46 V CB 2.614 34.439 31.823 0.003 0.000 1.039 46 V HN 0.364 nan 8.190 nan 0.000 0.430 47 T N 3.738 118.297 114.554 0.009 0.000 2.823 47 T HA 0.617 4.967 4.350 0.000 0.000 0.279 47 T C 0.344 175.055 174.700 0.019 0.000 0.998 47 T CA -0.199 61.910 62.100 0.015 0.000 0.994 47 T CB 1.672 70.552 68.868 0.020 0.000 0.960 47 T HN 0.413 nan 8.240 nan 0.000 0.448 48 L N 2.261 123.497 121.223 0.022 0.000 2.609 48 L HA 0.387 4.727 4.340 0.000 0.000 0.230 48 L C -0.144 176.742 176.870 0.027 0.000 1.064 48 L CA 0.192 55.045 54.840 0.022 0.000 0.873 48 L CB 0.612 42.684 42.059 0.020 0.000 1.139 48 L HN 0.373 nan 8.230 nan 0.000 0.490 49 V N -0.576 119.358 119.914 0.033 0.000 2.569 49 V HA 0.533 4.653 4.120 0.000 0.000 0.301 49 V C -0.644 175.478 176.094 0.047 0.000 1.044 49 V CA -0.659 61.663 62.300 0.037 0.000 0.874 49 V CB 1.608 33.454 31.823 0.038 0.000 1.002 49 V HN 0.100 nan 8.190 nan 0.000 0.424 50 S N 2.499 118.227 115.700 0.047 0.000 2.621 50 S HA 0.994 5.464 4.470 0.000 0.000 0.302 50 S C -0.210 174.423 174.600 0.056 0.000 1.093 50 S CA -0.507 57.729 58.200 0.061 0.000 1.017 50 S CB 2.242 65.479 63.200 0.062 0.000 1.077 50 S HN 1.600 nan 8.310 nan 0.000 0.517 51 A N 1.155 124.015 122.820 0.068 0.000 2.562 51 A HA 0.676 4.996 4.320 0.000 0.000 0.305 51 A C -0.439 177.174 177.584 0.048 0.000 1.059 51 A CA -0.473 51.592 52.037 0.046 0.000 0.835 51 A CB 0.570 19.598 19.000 0.047 0.000 1.299 51 A HN 1.343 nan 8.150 nan 0.000 0.392 52 S N 0.906 116.597 115.700 -0.015 0.000 2.732 52 S HA 0.868 5.338 4.470 0.000 0.000 0.293 52 S C 0.705 175.218 174.600 -0.145 0.000 1.159 52 S CA 0.329 58.475 58.200 -0.091 0.000 0.847 52 S CB 1.313 64.351 63.200 -0.269 0.000 1.169 52 S HN 1.917 nan 8.310 nan 0.000 0.501 53 S N -0.446 115.117 115.700 -0.228 0.000 2.074 53 S HA 0.161 4.631 4.470 0.000 0.000 0.169 53 S C 1.441 175.853 174.600 -0.313 0.000 1.394 53 S CA 0.021 58.089 58.200 -0.220 0.000 1.971 53 S CB -0.685 62.418 63.200 -0.161 0.000 0.449 53 S HN 0.712 nan 8.310 nan 0.000 0.364 54 L N 1.338 122.184 121.223 -0.628 0.000 2.353 54 L HA 0.111 4.451 4.340 0.000 0.000 0.220 54 L C 2.163 178.896 176.870 -0.227 0.000 1.133 54 L CA 1.844 56.332 54.840 -0.586 0.000 0.798 54 L CB -1.849 39.559 42.059 -1.085 0.000 0.922 54 L HN 0.698 nan 8.230 nan 0.000 0.445 55 A N -1.134 121.619 122.820 -0.113 0.000 2.252 55 A HA -0.020 4.300 4.320 0.000 0.000 0.207 55 A C 2.014 179.532 177.584 -0.110 0.000 1.194 55 A CA 0.559 52.553 52.037 -0.072 0.000 0.809 55 A CB -0.246 18.666 19.000 -0.146 0.000 0.814 55 A HN 0.516 nan 8.150 nan 0.000 0.482 56 L N -2.363 118.783 121.223 -0.127 0.000 2.296 56 L HA 0.360 4.700 4.340 0.000 0.000 0.193 56 L C 1.247 178.075 176.870 -0.071 0.000 1.123 56 L CA 1.517 56.306 54.840 -0.086 0.000 0.805 56 L CB 0.051 42.059 42.059 -0.084 0.000 1.004 56 L HN 0.325 nan 8.230 nan 0.000 0.478 57 K N -2.195 118.150 120.400 -0.092 0.000 2.014 57 K HA 0.160 4.480 4.320 0.000 0.000 0.305 57 K C -1.334 175.204 176.600 -0.103 0.000 1.580 57 K CA -0.023 56.217 56.287 -0.078 0.000 0.794 57 K CB -0.273 32.196 32.500 -0.051 0.000 3.275 57 K HN -0.092 nan 8.250 nan 0.000 1.056 58 L N 3.108 124.283 121.223 -0.079 0.000 2.931 58 L HA -0.178 4.162 4.340 0.000 0.000 0.514 58 L C -0.872 175.940 176.870 -0.096 0.000 1.002 58 L CA 1.798 56.589 54.840 -0.082 0.000 1.270 58 L CB -0.899 41.109 42.059 -0.085 0.000 1.204 58 L HN 0.693 nan 8.230 nan 0.000 0.600 59 K N 2.177 122.533 120.400 -0.072 0.000 2.425 59 K HA -0.141 4.179 4.320 0.000 0.000 0.435 59 K C 0.896 177.448 176.600 -0.079 0.000 1.472 59 K CA 1.390 57.637 56.287 -0.066 0.000 1.101 59 K CB -0.543 31.922 32.500 -0.058 0.000 1.409 59 K HN 1.000 nan 8.250 nan 0.000 0.885 60 G N 0.318 109.082 108.800 -0.060 0.000 3.979 60 G HA2 0.110 4.070 3.960 0.000 0.000 0.287 60 G HA3 0.110 4.070 3.960 0.000 0.000 0.287 60 G C -0.405 174.469 174.900 -0.044 0.000 1.011 60 G CA -0.010 45.058 45.100 -0.054 0.000 0.818 60 G HN 0.504 nan 8.290 nan 0.000 0.470 61 N N -0.255 118.417 118.700 -0.048 0.000 2.472 61 N HA 0.412 5.152 4.740 0.000 0.000 0.289 61 N C 1.305 176.785 175.510 -0.050 0.000 1.156 61 N CA -0.663 52.362 53.050 -0.042 0.000 0.940 61 N CB 1.530 39.993 38.487 -0.039 0.000 1.200 61 N HN -0.206 nan 8.380 nan 0.000 0.511 62 K N -0.087 120.287 120.400 -0.044 0.000 2.118 62 K HA -0.004 4.316 4.320 0.000 0.000 0.214 62 K C 1.904 178.473 176.600 -0.052 0.000 1.023 62 K CA 1.609 57.869 56.287 -0.045 0.000 0.948 62 K CB -1.098 31.380 32.500 -0.037 0.000 0.851 62 K HN 0.821 nan 8.250 nan 0.000 0.455 63 T N 0.491 115.010 114.554 -0.059 0.000 2.685 63 T HA -0.215 4.135 4.350 0.000 0.000 0.268 63 T C 1.873 176.536 174.700 -0.062 0.000 1.034 63 T CA 1.758 63.814 62.100 -0.072 0.000 1.149 63 T CB -0.303 68.511 68.868 -0.090 0.000 0.860 63 T HN 0.150 nan 8.240 nan 0.000 0.449 64 E N 0.695 120.862 120.200 -0.055 0.000 2.023 64 E HA -0.035 4.315 4.350 0.000 0.000 0.196 64 E C 2.456 179.027 176.600 -0.048 0.000 1.003 64 E CA 1.238 57.608 56.400 -0.049 0.000 0.809 64 E CB -0.797 28.877 29.700 -0.045 0.000 0.755 64 E HN 0.343 nan 8.360 nan 0.000 0.449 65 V N 1.128 121.010 119.914 -0.053 0.000 2.231 65 V HA -0.261 3.859 4.120 0.000 0.000 0.248 65 V C 1.310 177.376 176.094 -0.046 0.000 1.054 65 V CA 1.522 63.787 62.300 -0.059 0.000 1.015 65 V CB -0.824 30.950 31.823 -0.081 0.000 0.638 65 V HN 0.393 nan 8.190 nan 0.000 0.444 66 A N 0.290 123.086 122.820 -0.041 0.000 3.052 66 A HA 0.210 4.530 4.320 0.000 0.000 0.285 66 A C 1.405 178.974 177.584 -0.025 0.000 1.928 66 A CA 1.455 53.479 52.037 -0.022 0.000 1.453 66 A CB -0.785 18.201 19.000 -0.023 0.000 0.970 66 A HN 0.628 nan 8.150 nan 0.000 0.603 67 R N -0.518 119.971 120.500 -0.017 0.000 2.230 67 R HA -0.110 4.230 4.340 0.000 0.000 0.028 67 R C 1.119 177.410 176.300 -0.014 0.000 0.822 67 R CA 0.487 56.575 56.100 -0.019 0.000 3.410 67 R CB -0.928 29.351 30.300 -0.035 0.000 0.797 67 R HN 0.544 nan 8.270 nan 0.000 0.568 68 Q N 1.256 121.042 119.800 -0.023 0.000 2.248 68 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 68 Q C 1.904 177.895 176.000 -0.015 0.000 0.984 68 Q CA 2.080 57.870 55.803 -0.022 0.000 0.875 68 Q CB -0.031 28.688 28.738 -0.031 0.000 0.910 68 Q HN 0.343 nan 8.270 nan 0.000 0.433 69 V N 0.381 120.288 119.914 -0.012 0.000 2.244 69 V HA -0.128 3.992 4.120 0.000 0.000 0.244 69 V C 2.063 178.170 176.094 0.022 0.000 1.042 69 V CA 2.393 64.694 62.300 0.001 0.000 1.006 69 V CB -0.926 30.901 31.823 0.005 0.000 0.641 69 V HN 0.420 nan 8.190 nan 0.000 0.446 70 G N 0.457 109.276 108.800 0.031 0.000 2.553 70 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 70 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 70 G C 1.656 176.575 174.900 0.032 0.000 1.195 70 G CA 1.182 46.309 45.100 0.045 0.000 0.779 70 G HN 0.526 nan 8.290 nan 0.000 0.577 71 R N 0.786 121.295 120.500 0.016 0.000 2.115 71 R HA -0.201 4.139 4.340 0.000 0.000 0.239 71 R C 3.001 179.310 176.300 0.014 0.000 1.133 71 R CA 1.648 57.755 56.100 0.011 0.000 0.935 71 R CB -1.215 29.085 30.300 0.001 0.000 0.853 71 R HN 0.369 nan 8.270 nan 0.000 0.433 72 A N 1.643 124.469 122.820 0.011 0.000 1.927 72 A HA -0.190 4.130 4.320 0.000 0.000 0.220 72 A C 2.345 179.941 177.584 0.021 0.000 1.185 72 A CA 1.380 53.423 52.037 0.011 0.000 0.639 72 A CB -0.706 18.297 19.000 0.004 0.000 0.820 72 A HN 0.289 nan 8.150 nan 0.000 0.451 73 L N -0.911 120.332 121.223 0.032 0.000 1.956 73 L HA -0.267 4.073 4.340 0.000 0.000 0.216 73 L C 3.079 179.973 176.870 0.041 0.000 1.073 73 L CA 1.639 56.506 54.840 0.045 0.000 0.762 73 L CB -0.659 41.440 42.059 0.066 0.000 0.889 73 L HN 0.473 nan 8.230 nan 0.000 0.433 74 A N -0.395 122.449 122.820 0.040 0.000 1.870 74 A HA -0.358 3.962 4.320 0.000 0.000 0.219 74 A C 1.963 179.562 177.584 0.027 0.000 1.224 74 A CA 2.414 54.471 52.037 0.035 0.000 0.650 74 A CB -1.001 18.016 19.000 0.030 0.000 0.836 74 A HN 0.607 nan 8.150 nan 0.000 0.454 75 E N -0.693 119.519 120.200 0.021 0.000 2.037 75 E HA -0.304 4.046 4.350 0.000 0.000 0.214 75 E C 2.145 178.756 176.600 0.017 0.000 1.041 75 E CA 2.004 58.414 56.400 0.016 0.000 0.872 75 E CB -0.285 29.422 29.700 0.011 0.000 0.785 75 E HN 0.619 nan 8.360 nan 0.000 0.476 76 K N 0.104 120.515 120.400 0.019 0.000 2.077 76 K HA -0.262 4.058 4.320 0.000 0.000 0.213 76 K C 2.096 178.709 176.600 0.022 0.000 1.051 76 K CA 1.460 57.759 56.287 0.019 0.000 0.929 76 K CB -0.267 32.246 32.500 0.022 0.000 0.715 76 K HN 0.159 nan 8.250 nan 0.000 0.451 77 A N 1.380 124.216 122.820 0.026 0.000 1.824 77 A HA -0.176 4.144 4.320 0.000 0.000 0.215 77 A C 2.150 179.748 177.584 0.024 0.000 1.209 77 A CA 1.471 53.526 52.037 0.029 0.000 0.614 77 A CB -0.975 18.046 19.000 0.036 0.000 0.852 77 A HN 0.208 nan 8.150 nan 0.000 0.447 78 L N -0.544 120.693 121.223 0.023 0.000 2.064 78 L HA -0.339 4.001 4.340 0.000 0.000 0.216 78 L C 3.049 179.928 176.870 0.016 0.000 1.077 78 L CA 1.389 56.240 54.840 0.019 0.000 0.766 78 L CB -0.712 41.357 42.059 0.018 0.000 0.890 78 L HN 0.506 nan 8.230 nan 0.000 0.435 79 A N 0.372 123.201 122.820 0.015 0.000 1.997 79 A HA -0.171 4.149 4.320 0.000 0.000 0.221 79 A C 1.308 178.900 177.584 0.013 0.000 1.172 79 A CA 1.971 54.016 52.037 0.013 0.000 0.645 79 A CB -0.692 18.316 19.000 0.012 0.000 0.813 79 A HN 0.461 nan 8.150 nan 0.000 0.454 80 L N -4.838 116.394 121.223 0.015 0.000 2.999 80 L HA 0.736 5.076 4.340 0.000 0.000 0.263 80 L C 0.843 177.722 176.870 0.015 0.000 1.320 80 L CA -0.081 54.768 54.840 0.014 0.000 0.913 80 L CB -0.509 41.559 42.059 0.014 0.000 1.296 80 L HN 0.616 nan 8.230 nan 0.000 0.546 81 G N -0.249 108.560 108.800 0.015 0.000 2.900 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.223 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.223 81 G C 0.417 175.328 174.900 0.018 0.000 1.293 81 G CA -0.018 45.091 45.100 0.015 0.000 0.792 81 G HN 0.358 nan 8.290 nan 0.000 0.527 82 I N 2.242 122.825 120.570 0.021 0.000 3.192 82 I HA -0.035 4.135 4.170 0.000 0.000 0.314 82 I C 1.367 177.500 176.117 0.027 0.000 1.243 82 I CA 1.492 62.808 61.300 0.025 0.000 1.404 82 I CB 0.397 38.415 38.000 0.030 0.000 1.374 82 I HN 0.450 nan 8.210 nan 0.000 0.522 83 K N 4.121 124.537 120.400 0.026 0.000 2.431 83 K HA 0.104 4.424 4.320 0.000 0.000 0.213 83 K C 0.390 177.009 176.600 0.032 0.000 1.258 83 K CA -0.057 56.246 56.287 0.027 0.000 0.845 83 K CB 0.414 32.926 32.500 0.021 0.000 1.498 83 K HN 0.401 nan 8.250 nan 0.000 0.451 84 Q N 1.187 121.005 119.800 0.030 0.000 2.267 84 Q HA 0.283 4.623 4.340 0.000 0.000 0.255 84 Q C -0.682 175.343 176.000 0.042 0.000 0.923 84 Q CA -0.166 55.657 55.803 0.034 0.000 0.925 84 Q CB 1.434 30.188 28.738 0.027 0.000 1.195 84 Q HN 0.074 nan 8.270 nan 0.000 0.417 85 V N -0.215 119.731 119.914 0.054 0.000 3.189 85 V HA 1.004 5.124 4.120 0.000 0.000 0.312 85 V C -1.300 174.842 176.094 0.079 0.000 1.452 85 V CA -0.913 61.426 62.300 0.066 0.000 1.006 85 V CB 1.417 33.290 31.823 0.083 0.000 1.083 85 V HN 0.684 nan 8.190 nan 0.000 0.481 86 A N -0.612 122.269 122.820 0.101 0.000 2.465 86 A HA 0.786 5.106 4.320 0.000 0.000 0.292 86 A C -0.932 176.759 177.584 0.177 0.000 1.041 86 A CA -0.324 51.782 52.037 0.116 0.000 0.718 86 A CB 1.280 20.320 19.000 0.066 0.000 1.266 86 A HN 0.745 nan 8.150 nan 0.000 0.403 87 F N 1.859 121.846 119.950 0.063 0.000 2.100 87 F HA 0.392 4.919 4.527 0.000 0.000 0.184 87 F C 1.410 177.263 175.800 0.088 0.000 0.714 87 F CA 2.215 60.275 58.000 0.101 0.000 1.106 87 F CB 0.281 39.377 39.000 0.159 0.000 2.203 87 F HN 0.876 nan 8.300 nan 0.000 0.664 88 D N -1.258 118.920 120.400 -0.369 0.000 5.214 88 D HA -0.065 4.575 4.640 0.000 0.000 0.200 88 D C -0.971 175.001 176.300 -0.546 0.000 1.235 88 D CA 0.394 54.121 54.000 -0.455 0.000 0.964 88 D CB -0.591 39.974 40.800 -0.391 0.000 1.806 88 D HN 0.406 nan 8.370 nan 0.000 0.568 89 R N 1.359 121.517 120.500 -0.569 0.000 3.786 89 R HA 0.008 4.348 4.340 0.000 0.000 0.085 89 R C 1.120 177.277 176.300 -0.238 0.000 0.667 89 R CA 1.810 57.773 56.100 -0.228 0.000 0.690 89 R CB -0.833 29.448 30.300 -0.032 0.000 1.271 89 R HN 0.562 nan 8.270 nan 0.000 0.180 90 G N 5.938 114.639 108.800 -0.165 0.000 2.652 90 G HA2 -0.257 3.703 3.960 0.000 0.000 0.189 90 G HA3 -0.257 3.703 3.960 0.000 0.000 0.189 90 G C -1.193 173.635 174.900 -0.120 0.000 1.331 90 G CA 0.692 45.700 45.100 -0.154 0.000 0.875 90 G HN 0.717 nan 8.290 nan 0.000 0.672 91 P HA -0.072 nan 4.420 nan 0.000 0.244 91 P C 1.268 178.748 177.300 0.299 0.000 1.211 91 P CA 1.008 64.151 63.100 0.072 0.000 0.760 91 P CB -0.427 31.114 31.700 -0.266 0.000 0.961 92 Y N 0.322 120.637 120.300 0.025 0.000 2.563 92 Y HA -0.374 4.176 4.550 0.000 0.000 0.232 92 Y C 0.727 176.679 175.900 0.086 0.000 1.408 92 Y CA 1.013 59.160 58.100 0.079 0.000 0.945 92 Y CB -2.526 36.021 38.460 0.146 0.000 0.730 92 Y HN 0.091 nan 8.280 nan 0.000 0.549 93 K N 0.742 121.178 120.400 0.059 0.000 5.587 93 K HA -0.291 4.029 4.320 0.000 0.000 0.436 93 K C -0.779 175.624 176.600 -0.327 0.000 1.020 93 K CA 1.253 57.361 56.287 -0.297 0.000 1.212 93 K CB -1.925 30.534 32.500 -0.070 0.000 1.905 93 K HN 0.677 nan 8.250 nan 0.000 0.351 94 Y N 4.852 124.707 120.300 -0.742 0.000 2.733 94 Y HA 0.139 4.689 4.550 0.000 0.000 0.359 94 Y C 0.703 176.569 175.900 -0.056 0.000 1.242 94 Y CA 1.090 59.013 58.100 -0.296 0.000 1.715 94 Y CB -0.090 38.214 38.460 -0.260 0.000 1.365 94 Y HN 0.724 nan 8.280 nan 0.000 0.488 95 H N 1.906 120.758 119.070 -0.363 0.000 4.270 95 H HA 0.409 4.965 4.556 0.000 0.000 0.426 95 H C 1.398 176.571 175.328 -0.258 0.000 1.388 95 H CA -0.042 55.867 56.048 -0.233 0.000 0.906 95 H CB 0.254 29.939 29.762 -0.128 0.000 1.117 95 H HN 0.458 nan 8.280 nan 0.000 0.791 96 G N 0.800 109.008 108.800 -0.986 0.000 2.935 96 G HA2 -0.337 3.623 3.960 0.000 0.000 0.222 96 G HA3 -0.337 3.623 3.960 0.000 0.000 0.222 96 G C 0.017 174.714 174.900 -0.338 0.000 1.258 96 G CA 1.715 46.419 45.100 -0.660 0.000 0.772 96 G HN 0.899 nan 8.290 nan 0.000 0.765 97 R N -0.573 119.799 120.500 -0.214 0.000 2.566 97 R HA 0.357 4.697 4.340 0.000 0.000 0.273 97 R C -0.908 175.288 176.300 -0.174 0.000 0.981 97 R CA 0.418 56.438 56.100 -0.133 0.000 1.091 97 R CB 0.256 30.521 30.300 -0.058 0.000 0.924 97 R HN 0.703 nan 8.270 nan 0.000 0.411 98 V N 3.391 123.217 119.914 -0.146 0.000 2.769 98 V HA 0.086 4.206 4.120 0.000 0.000 0.247 98 V C -1.431 174.574 176.094 -0.149 0.000 1.794 98 V CA -1.046 61.106 62.300 -0.247 0.000 0.860 98 V CB 2.106 33.643 31.823 -0.476 0.000 1.327 98 V HN 0.883 nan 8.190 nan 0.000 0.476 99 K N 3.736 124.063 120.400 -0.121 0.000 2.535 99 K HA 0.520 4.840 4.320 0.000 0.000 0.242 99 K C 0.411 176.949 176.600 -0.104 0.000 1.210 99 K CA 0.081 56.332 56.287 -0.060 0.000 1.178 99 K CB 0.945 33.472 32.500 0.045 0.000 1.778 99 K HN 0.862 nan 8.250 nan 0.000 0.372 100 A N 3.299 126.054 122.820 -0.108 0.000 2.569 100 A HA 0.038 4.358 4.320 0.000 0.000 0.288 100 A C -0.044 177.514 177.584 -0.042 0.000 1.326 100 A CA 0.192 52.188 52.037 -0.069 0.000 0.978 100 A CB -0.376 18.588 19.000 -0.061 0.000 1.054 100 A HN 0.552 nan 8.150 nan 0.000 0.558 101 L N 3.044 124.248 121.223 -0.031 0.000 2.376 101 L HA 0.619 4.959 4.340 0.000 0.000 0.275 101 L C 0.699 177.569 176.870 -0.000 0.000 0.987 101 L CA -0.160 54.674 54.840 -0.009 0.000 0.828 101 L CB 1.392 43.456 42.059 0.008 0.000 1.249 101 L HN 0.761 nan 8.230 nan 0.000 0.409 102 A N 4.012 126.833 122.820 0.001 0.000 2.264 102 A HA 0.228 4.548 4.320 0.000 0.000 0.291 102 A C 0.943 178.534 177.584 0.012 0.000 1.253 102 A CA 0.947 52.987 52.037 0.004 0.000 0.865 102 A CB 0.073 19.075 19.000 0.003 0.000 1.129 102 A HN 0.949 nan 8.150 nan 0.000 0.513 103 E N -2.040 118.168 120.200 0.012 0.000 3.414 103 E HA -0.273 4.077 4.350 0.000 0.000 0.386 103 E C 0.986 177.599 176.600 0.022 0.000 1.447 103 E CA 1.614 58.023 56.400 0.016 0.000 1.430 103 E CB -2.236 27.475 29.700 0.019 0.000 1.533 103 E HN 1.788 nan 8.360 nan 0.000 0.423 104 G N 0.915 109.733 108.800 0.030 0.000 2.238 104 G HA2 0.187 4.147 3.960 0.000 0.000 0.234 104 G HA3 0.187 4.147 3.960 0.000 0.000 0.234 104 G C 0.725 175.647 174.900 0.035 0.000 1.181 104 G CA 0.939 46.062 45.100 0.039 0.000 0.871 104 G HN 0.701 nan 8.290 nan 0.000 0.490 105 A N 3.071 125.913 122.820 0.035 0.000 2.337 105 A HA 0.165 4.485 4.320 0.000 0.000 0.227 105 A C 2.193 179.800 177.584 0.039 0.000 1.259 105 A CA 0.295 52.350 52.037 0.030 0.000 0.870 105 A CB -0.181 18.834 19.000 0.025 0.000 0.927 105 A HN 0.672 nan 8.150 nan 0.000 0.497 106 R N 0.442 120.975 120.500 0.055 0.000 2.316 106 R HA -0.140 4.200 4.340 0.000 0.000 0.232 106 R C 0.016 176.354 176.300 0.062 0.000 1.137 106 R CA 1.347 57.493 56.100 0.076 0.000 1.012 106 R CB -0.532 29.841 30.300 0.121 0.000 0.859 106 R HN 0.554 nan 8.270 nan 0.000 0.474 107 E N -2.876 117.346 120.200 0.037 0.000 9.124 107 E HA -0.234 4.116 4.350 0.000 0.000 0.465 107 E C 0.373 176.973 176.600 -0.000 0.000 1.360 107 E CA 1.983 58.393 56.400 0.016 0.000 2.361 107 E CB -1.006 28.701 29.700 0.013 0.000 1.026 107 E HN 0.409 nan 8.360 nan 0.000 0.374 108 G N -0.339 108.447 108.800 -0.024 0.000 2.184 108 G HA2 0.110 4.070 3.960 0.000 0.000 0.264 108 G HA3 0.110 4.070 3.960 0.000 0.000 0.264 108 G C 0.745 175.618 174.900 -0.045 0.000 0.975 108 G CA 0.925 45.991 45.100 -0.056 0.000 0.642 108 G HN 1.586 nan 8.290 nan 0.000 0.536 109 G N 0.000 108.781 108.800 -0.032 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925