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 2wh4_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 0.000 176.752 176.600 0.253 0.000 0.988 11 K CA 0.000 56.384 56.287 0.161 0.000 0.838 11 K CB 0.000 32.586 32.500 0.144 0.000 1.064 12 F N 0.636 120.589 119.950 0.005 0.000 2.313 12 F HA 0.565 5.092 4.527 0.000 0.000 0.369 12 F C 0.749 176.549 175.800 0.000 0.000 1.109 12 F CA -1.586 56.421 58.000 0.011 0.000 1.132 12 F CB 0.852 39.865 39.000 0.022 0.000 1.291 12 F HN 0.482 nan 8.300 nan 0.000 0.496 13 R N 2.078 122.622 120.500 0.072 0.000 2.073 13 R HA 0.019 4.359 4.340 0.000 0.000 0.234 13 R C 1.069 177.295 176.300 -0.125 0.000 1.134 13 R CA 1.666 57.744 56.100 -0.036 0.000 0.952 13 R CB -0.483 29.817 30.300 0.000 0.000 0.850 13 R HN 0.672 nan 8.270 nan 0.000 0.433 14 V N -1.934 117.929 119.914 -0.084 0.000 0.688 14 V HA -0.441 3.679 4.120 0.000 0.000 0.092 14 V C -0.291 175.737 176.094 -0.111 0.000 0.820 14 V CA 1.498 63.721 62.300 -0.128 0.000 3.106 14 V CB -0.712 30.948 31.823 -0.271 0.000 0.214 14 V HN 0.557 nan 8.190 nan 0.000 0.138 15 R N -0.058 120.355 120.500 -0.146 0.000 3.322 15 R HA -0.214 4.126 4.340 0.000 0.000 0.253 15 R C 0.396 176.628 176.300 -0.114 0.000 0.987 15 R CA 1.183 57.210 56.100 -0.120 0.000 0.666 15 R CB -2.782 27.466 30.300 -0.086 0.000 1.072 15 R HN 0.915 nan 8.270 nan 0.000 0.447 16 N N 0.313 118.912 118.700 -0.168 0.000 2.290 16 N HA -0.048 4.692 4.740 0.000 0.000 0.179 16 N C 1.150 176.553 175.510 -0.179 0.000 1.016 16 N CA 1.136 54.070 53.050 -0.193 0.000 0.871 16 N CB 0.076 38.317 38.487 -0.409 0.000 0.987 16 N HN 0.587 nan 8.380 nan 0.000 0.431 17 R N 0.686 121.068 120.500 -0.197 0.000 3.066 17 R HA 0.150 4.490 4.340 0.000 0.000 0.220 17 R C 0.467 176.699 176.300 -0.114 0.000 1.122 17 R CA -0.434 55.572 56.100 -0.157 0.000 1.083 17 R CB -0.135 30.066 30.300 -0.165 0.000 0.947 17 R HN -0.144 nan 8.270 nan 0.000 0.495 18 I N -1.320 119.194 120.570 -0.094 0.000 3.700 18 I HA -0.345 3.825 4.170 0.000 0.000 0.172 18 I C 1.159 177.241 176.117 -0.059 0.000 0.369 18 I CA 1.893 63.149 61.300 -0.073 0.000 1.256 18 I CB -0.810 37.145 38.000 -0.074 0.000 1.088 18 I HN 0.946 nan 8.210 nan 0.000 0.249 19 K N 0.471 120.832 120.400 -0.065 0.000 2.374 19 K HA 0.124 4.444 4.320 0.000 0.000 0.202 19 K C 0.519 177.092 176.600 -0.046 0.000 1.040 19 K CA -0.313 55.944 56.287 -0.049 0.000 1.085 19 K CB 0.462 32.932 32.500 -0.050 0.000 0.873 19 K HN 0.005 nan 8.250 nan 0.000 0.539 20 R N 1.465 121.932 120.500 -0.055 0.000 2.351 20 R HA 0.083 4.423 4.340 0.000 0.000 0.321 20 R C -0.462 175.818 176.300 -0.033 0.000 1.182 20 R CA 0.278 56.351 56.100 -0.046 0.000 1.011 20 R CB 0.475 30.740 30.300 -0.059 0.000 1.048 20 R HN 0.031 nan 8.270 nan 0.000 0.490 21 T N -0.491 114.049 114.554 -0.023 0.000 3.393 21 T HA 0.160 4.510 4.350 0.000 0.000 0.298 21 T C 1.015 175.709 174.700 -0.010 0.000 1.004 21 T CA -0.170 61.920 62.100 -0.017 0.000 0.956 21 T CB 1.089 69.948 68.868 -0.016 0.000 1.182 21 T HN 0.584 nan 8.240 nan 0.000 0.497 22 G N 1.597 110.393 108.800 -0.007 0.000 3.651 22 G HA2 0.342 4.302 3.960 0.000 0.000 0.279 22 G HA3 0.342 4.302 3.960 0.000 0.000 0.279 22 G C 0.211 175.113 174.900 0.003 0.000 1.024 22 G CA -0.662 44.438 45.100 0.000 0.000 0.813 22 G HN 0.341 nan 8.290 nan 0.000 0.518 23 R N -0.990 119.509 120.500 -0.002 0.000 1.881 23 R HA -0.165 4.175 4.340 0.000 0.000 0.445 23 R C -0.391 175.913 176.300 0.007 0.000 1.342 23 R CA 0.215 56.315 56.100 -0.000 0.000 1.456 23 R CB -0.569 29.732 30.300 0.001 0.000 3.510 23 R HN 0.356 nan 8.270 nan 0.000 0.462 24 L N -0.267 120.960 121.223 0.007 0.000 3.052 24 L HA -0.193 4.147 4.340 0.000 0.000 0.652 24 L C 0.336 177.218 176.870 0.020 0.000 1.019 24 L CA 1.209 56.058 54.840 0.015 0.000 1.317 24 L CB -0.933 41.140 42.059 0.023 0.000 1.728 24 L HN 0.690 nan 8.230 nan 0.000 0.839 25 R N 2.902 123.408 120.500 0.009 0.000 2.265 25 R HA 0.449 4.789 4.340 0.000 0.000 0.314 25 R C 0.452 176.764 176.300 0.020 0.000 1.053 25 R CA -0.540 55.560 56.100 0.000 0.000 0.931 25 R CB 0.944 31.226 30.300 -0.031 0.000 1.024 25 R HN 0.489 nan 8.270 nan 0.000 0.457 26 L N 3.903 125.151 121.223 0.041 0.000 2.589 26 L HA 0.231 4.571 4.340 0.000 0.000 0.244 26 L C -0.406 176.462 176.870 -0.003 0.000 1.159 26 L CA -0.033 54.863 54.840 0.093 0.000 1.074 26 L CB 0.839 43.039 42.059 0.236 0.000 1.391 26 L HN 0.567 nan 8.230 nan 0.000 0.423 27 S N 1.595 117.276 115.700 -0.031 0.000 2.564 27 S HA 0.439 4.909 4.470 0.000 0.000 0.278 27 S C -0.213 174.384 174.600 -0.005 0.000 1.333 27 S CA -0.354 57.794 58.200 -0.086 0.000 1.048 27 S CB 1.066 64.230 63.200 -0.060 0.000 0.900 27 S HN 0.365 nan 8.310 nan 0.000 0.505 28 V N 5.500 125.395 119.914 -0.032 0.000 2.715 28 V HA 0.614 4.734 4.120 0.000 0.000 0.310 28 V C -0.659 175.568 176.094 0.221 0.000 1.054 28 V CA -0.820 61.553 62.300 0.123 0.000 0.928 28 V CB 1.724 33.632 31.823 0.142 0.000 1.007 28 V HN 0.868 nan 8.190 nan 0.000 0.437 29 F N 4.688 124.687 119.950 0.083 0.000 2.557 29 F HA 0.669 5.196 4.527 0.000 0.000 0.316 29 F C -0.412 175.445 175.800 0.095 0.000 1.141 29 F CA -0.796 57.223 58.000 0.031 0.000 0.922 29 F CB 1.270 40.214 39.000 -0.094 0.000 1.194 29 F HN 0.451 nan 8.300 nan 0.000 0.443 30 R N 5.179 125.695 120.500 0.028 0.000 2.480 30 R HA 0.450 4.790 4.340 0.000 0.000 0.306 30 R C -1.518 174.568 176.300 -0.356 0.000 0.958 30 R CA -0.191 55.801 56.100 -0.180 0.000 0.861 30 R CB 2.052 32.379 30.300 0.046 0.000 1.171 30 R HN 0.772 nan 8.270 nan 0.000 0.445 31 S N 2.976 118.430 115.700 -0.410 0.000 2.722 31 S HA 0.306 4.776 4.470 0.000 0.000 0.292 31 S C 1.493 176.026 174.600 -0.112 0.000 1.135 31 S CA -0.782 57.243 58.200 -0.291 0.000 1.003 31 S CB 1.179 64.175 63.200 -0.340 0.000 1.067 31 S HN 0.677 nan 8.310 nan 0.000 0.546 32 L N 1.833 123.008 121.223 -0.080 0.000 2.131 32 L HA -0.035 4.305 4.340 0.000 0.000 0.210 32 L C 2.383 179.231 176.870 -0.037 0.000 1.092 32 L CA 0.976 55.791 54.840 -0.042 0.000 0.759 32 L CB -0.267 41.771 42.059 -0.035 0.000 0.903 32 L HN 0.574 nan 8.230 nan 0.000 0.435 33 K N -1.226 119.123 120.400 -0.084 0.000 2.121 33 K HA 0.158 4.478 4.320 0.000 0.000 0.203 33 K C 0.835 177.542 176.600 0.178 0.000 1.041 33 K CA 0.948 57.205 56.287 -0.050 0.000 0.969 33 K CB 0.134 32.443 32.500 -0.318 0.000 0.799 33 K HN 0.418 nan 8.250 nan 0.000 0.456 34 H N -1.691 117.383 119.070 0.007 0.000 3.779 34 H HA 0.564 5.120 4.556 0.000 0.000 0.320 34 H C -0.729 174.612 175.328 0.021 0.000 1.666 34 H CA -1.140 54.907 56.048 -0.002 0.000 1.439 34 H CB 2.223 31.963 29.762 -0.036 0.000 1.281 34 H HN -0.105 nan 8.280 nan 0.000 0.809 35 I N 0.682 121.378 120.570 0.210 0.000 2.735 35 I HA 0.180 4.350 4.170 0.000 0.000 0.287 35 I C -1.937 174.326 176.117 0.244 0.000 1.452 35 I CA -0.487 60.942 61.300 0.215 0.000 1.061 35 I CB 1.199 39.259 38.000 0.099 0.000 1.383 35 I HN 0.410 nan 8.210 nan 0.000 0.425 36 Y N 5.421 125.727 120.300 0.010 0.000 2.587 36 Y HA 0.897 5.447 4.550 0.000 0.000 0.337 36 Y C 0.112 176.085 175.900 0.121 0.000 1.065 36 Y CA -1.376 56.775 58.100 0.084 0.000 1.126 36 Y CB 2.007 40.554 38.460 0.145 0.000 1.279 36 Y HN 0.583 nan 8.280 nan 0.000 0.489 37 A N 1.486 124.467 122.820 0.268 0.000 2.427 37 A HA 0.724 5.044 4.320 0.000 0.000 0.298 37 A C -1.418 176.261 177.584 0.159 0.000 1.036 37 A CA -0.766 51.391 52.037 0.199 0.000 0.701 37 A CB 1.368 20.469 19.000 0.170 0.000 1.250 37 A HN 0.742 nan 8.150 nan 0.000 0.412 38 Q N 1.807 121.684 119.800 0.129 0.000 2.321 38 Q HA 0.435 4.775 4.340 0.000 0.000 0.270 38 Q C -1.152 174.889 176.000 0.067 0.000 1.032 38 Q CA -0.807 55.051 55.803 0.092 0.000 0.784 38 Q CB 2.467 31.252 28.738 0.078 0.000 1.264 38 Q HN 0.630 nan 8.270 nan 0.000 0.448 39 I N 4.646 125.251 120.570 0.060 0.000 2.287 39 I HA 0.328 4.498 4.170 0.000 0.000 0.290 39 I C -0.184 175.952 176.117 0.032 0.000 1.069 39 I CA -0.183 61.147 61.300 0.049 0.000 1.237 39 I CB 0.100 38.130 38.000 0.051 0.000 1.418 39 I HN 0.527 nan 8.210 nan 0.000 0.481 40 I N 4.904 125.486 120.570 0.019 0.000 2.412 40 I HA 0.226 4.396 4.170 0.000 0.000 0.296 40 I C 0.054 176.172 176.117 0.003 0.000 0.987 40 I CA -0.643 60.661 61.300 0.007 0.000 1.180 40 I CB 1.828 39.825 38.000 -0.005 0.000 1.340 40 I HN 0.405 nan 8.210 nan 0.000 0.455 41 D N 5.038 125.439 120.400 0.002 0.000 2.485 41 D HA 0.248 4.888 4.640 0.000 0.000 0.221 41 D C -0.251 176.045 176.300 -0.006 0.000 1.112 41 D CA -0.352 53.648 54.000 -0.000 0.000 0.911 41 D CB 0.512 41.314 40.800 0.003 0.000 1.019 41 D HN 0.370 nan 8.370 nan 0.000 0.516 42 D N 1.352 121.745 120.400 -0.012 0.000 2.274 42 D HA 0.067 4.707 4.640 0.000 0.000 0.256 42 D C 0.815 177.107 176.300 -0.013 0.000 1.274 42 D CA -0.083 53.907 54.000 -0.017 0.000 0.998 42 D CB 0.284 41.069 40.800 -0.024 0.000 1.139 42 D HN 0.317 nan 8.370 nan 0.000 0.540 43 E N -1.268 118.923 120.200 -0.015 0.000 3.680 43 E HA -0.283 4.067 4.350 0.000 0.000 0.309 43 E C 0.471 177.065 176.600 -0.009 0.000 0.793 43 E CA 1.273 57.666 56.400 -0.012 0.000 1.083 43 E CB -0.522 29.172 29.700 -0.010 0.000 1.548 43 E HN 0.526 nan 8.360 nan 0.000 0.456 44 K N -1.803 118.592 120.400 -0.010 0.000 2.563 44 K HA 0.113 4.433 4.320 0.000 0.000 0.189 44 K C 0.453 177.048 176.600 -0.008 0.000 1.803 44 K CA 0.544 56.827 56.287 -0.007 0.000 1.139 44 K CB 0.892 33.390 32.500 -0.004 0.000 1.648 44 K HN 0.123 nan 8.250 nan 0.000 0.583 45 G N 2.381 111.175 108.800 -0.011 0.000 2.367 45 G HA2 -0.196 3.764 3.960 0.000 0.000 0.295 45 G HA3 -0.196 3.764 3.960 0.000 0.000 0.295 45 G C -0.544 174.351 174.900 -0.008 0.000 1.019 45 G CA 0.577 45.669 45.100 -0.013 0.000 1.224 45 G HN 0.087 nan 8.290 nan 0.000 0.510 46 V N -0.151 119.760 119.914 -0.005 0.000 3.048 46 V HA 0.653 4.773 4.120 0.000 0.000 0.303 46 V C 0.125 176.222 176.094 0.005 0.000 1.214 46 V CA -0.630 61.670 62.300 0.001 0.000 0.984 46 V CB 2.431 34.255 31.823 0.003 0.000 1.054 46 V HN 0.503 nan 8.190 nan 0.000 0.430 47 T N 4.401 118.961 114.554 0.011 0.000 2.743 47 T HA 0.421 4.771 4.350 0.000 0.000 0.292 47 T C 0.691 175.404 174.700 0.022 0.000 0.972 47 T CA -0.354 61.758 62.100 0.019 0.000 0.967 47 T CB 1.286 70.170 68.868 0.027 0.000 0.926 47 T HN 0.353 nan 8.240 nan 0.000 0.459 48 L N 3.815 125.051 121.223 0.022 0.000 2.049 48 L HA 0.178 4.518 4.340 0.000 0.000 0.203 48 L C 0.934 177.820 176.870 0.026 0.000 1.074 48 L CA 1.219 56.072 54.840 0.022 0.000 0.749 48 L CB -0.726 41.346 42.059 0.021 0.000 0.907 48 L HN 0.415 nan 8.230 nan 0.000 0.439 49 V N -1.665 118.269 119.914 0.033 0.000 3.126 49 V HA 0.810 4.930 4.120 0.000 0.000 0.314 49 V C -0.535 175.588 176.094 0.048 0.000 1.138 49 V CA -0.498 61.824 62.300 0.037 0.000 1.034 49 V CB 2.012 33.857 31.823 0.037 0.000 1.075 49 V HN 0.349 nan 8.190 nan 0.000 0.442 50 S N 0.254 115.984 115.700 0.050 0.000 2.558 50 S HA 0.825 5.295 4.470 0.000 0.000 0.277 50 S C -0.934 173.697 174.600 0.052 0.000 1.143 50 S CA -0.101 58.139 58.200 0.066 0.000 0.865 50 S CB 1.762 65.008 63.200 0.076 0.000 1.102 50 S HN 1.979 nan 8.310 nan 0.000 0.454 51 A N 1.961 124.815 122.820 0.056 0.000 3.007 51 A HA 0.688 5.008 4.320 0.000 0.000 0.314 51 A C 0.088 177.665 177.584 -0.012 0.000 1.153 51 A CA -0.352 51.696 52.037 0.019 0.000 0.780 51 A CB 0.003 19.015 19.000 0.020 0.000 1.258 51 A HN 1.688 nan 8.150 nan 0.000 0.460 52 S N 0.812 116.477 115.700 -0.060 0.000 2.562 52 S HA 0.386 4.856 4.470 0.000 0.000 0.281 52 S C 1.213 175.635 174.600 -0.298 0.000 1.333 52 S CA 0.391 58.443 58.200 -0.247 0.000 1.052 52 S CB 1.453 64.472 63.200 -0.302 0.000 0.884 52 S HN 1.026 nan 8.310 nan 0.000 0.506 53 S N 2.100 117.554 115.700 -0.410 0.000 2.317 53 S HA -0.052 4.418 4.470 0.000 0.000 0.182 53 S C 1.712 176.081 174.600 -0.386 0.000 1.327 53 S CA 0.483 58.491 58.200 -0.320 0.000 2.118 53 S CB -0.667 62.370 63.200 -0.273 0.000 0.645 53 S HN 0.673 nan 8.310 nan 0.000 0.358 54 L N 1.627 122.482 121.223 -0.613 0.000 2.351 54 L HA -0.044 4.296 4.340 0.000 0.000 0.220 54 L C 2.312 178.955 176.870 -0.378 0.000 1.127 54 L CA 1.515 55.966 54.840 -0.649 0.000 0.786 54 L CB -2.069 39.158 42.059 -1.385 0.000 0.914 54 L HN 0.590 nan 8.230 nan 0.000 0.443 55 A N -0.585 122.041 122.820 -0.324 0.000 2.268 55 A HA 0.119 4.439 4.320 0.000 0.000 0.221 55 A C 1.565 179.075 177.584 -0.124 0.000 1.287 55 A CA 0.359 52.302 52.037 -0.157 0.000 0.902 55 A CB -0.466 18.459 19.000 -0.124 0.000 0.877 55 A HN 0.476 nan 8.150 nan 0.000 0.487 56 L N -3.157 117.976 121.223 -0.150 0.000 3.631 56 L HA 0.346 4.686 4.340 0.000 0.000 0.346 56 L C 0.069 176.873 176.870 -0.110 0.000 1.329 56 L CA 0.079 54.855 54.840 -0.106 0.000 1.018 56 L CB -0.203 41.795 42.059 -0.102 0.000 1.412 56 L HN 0.293 nan 8.230 nan 0.000 0.618 57 K N 0.218 120.537 120.400 -0.134 0.000 1.789 57 K HA -0.250 4.070 4.320 0.000 0.000 0.500 57 K C -0.547 175.966 176.600 -0.145 0.000 1.852 57 K CA 1.038 57.251 56.287 -0.123 0.000 0.769 57 K CB -0.599 31.855 32.500 -0.078 0.000 1.303 57 K HN 0.497 nan 8.250 nan 0.000 0.656 58 L N 0.323 121.484 121.223 -0.104 0.000 1.714 58 L HA -0.116 4.224 4.340 0.000 0.000 0.484 58 L C -0.202 176.611 176.870 -0.095 0.000 1.002 58 L CA 2.190 56.973 54.840 -0.094 0.000 1.207 58 L CB -0.967 41.033 42.059 -0.099 0.000 1.513 58 L HN 0.802 nan 8.230 nan 0.000 0.810 59 K N 2.796 123.157 120.400 -0.064 0.000 2.815 59 K HA -0.120 4.200 4.320 0.000 0.000 0.155 59 K C 1.033 177.605 176.600 -0.047 0.000 1.291 59 K CA 1.583 57.841 56.287 -0.049 0.000 0.933 59 K CB -0.620 31.856 32.500 -0.040 0.000 0.577 59 K HN 0.958 nan 8.250 nan 0.000 1.039 60 G N -0.343 108.441 108.800 -0.028 0.000 2.848 60 G HA2 -0.064 3.896 3.960 0.000 0.000 0.213 60 G HA3 -0.064 3.896 3.960 0.000 0.000 0.213 60 G C 0.281 175.177 174.900 -0.007 0.000 1.101 60 G CA -0.007 45.086 45.100 -0.012 0.000 0.778 60 G HN 0.633 nan 8.290 nan 0.000 0.536 61 N N 0.567 119.257 118.700 -0.016 0.000 2.340 61 N HA 0.059 4.799 4.740 0.000 0.000 0.236 61 N C 0.884 176.385 175.510 -0.016 0.000 1.296 61 N CA 0.421 53.462 53.050 -0.016 0.000 0.896 61 N CB 1.475 39.949 38.487 -0.022 0.000 1.127 61 N HN 0.067 nan 8.380 nan 0.000 0.442 62 K N 0.472 120.862 120.400 -0.017 0.000 2.218 62 K HA 0.050 4.370 4.320 0.000 0.000 0.222 62 K C 1.854 178.436 176.600 -0.030 0.000 1.030 62 K CA 1.629 57.906 56.287 -0.016 0.000 0.946 62 K CB -1.092 31.398 32.500 -0.016 0.000 1.000 62 K HN 0.771 nan 8.250 nan 0.000 0.461 63 T N 0.163 114.690 114.554 -0.045 0.000 2.238 63 T HA -0.337 4.013 4.350 0.000 0.000 0.209 63 T C 1.708 176.377 174.700 -0.051 0.000 1.608 63 T CA 1.942 64.005 62.100 -0.061 0.000 1.140 63 T CB -1.258 67.567 68.868 -0.072 0.000 0.854 63 T HN 0.419 nan 8.240 nan 0.000 0.402 64 E N 1.277 121.450 120.200 -0.046 0.000 2.108 64 E HA -0.156 4.194 4.350 0.000 0.000 0.203 64 E C 2.131 178.708 176.600 -0.038 0.000 1.022 64 E CA 1.820 58.196 56.400 -0.040 0.000 0.823 64 E CB -1.102 28.577 29.700 -0.035 0.000 0.744 64 E HN 0.506 nan 8.360 nan 0.000 0.456 65 V N 0.470 120.361 119.914 -0.038 0.000 2.660 65 V HA -0.285 3.835 4.120 0.000 0.000 0.257 65 V C 2.227 178.296 176.094 -0.041 0.000 1.088 65 V CA 1.739 64.014 62.300 -0.043 0.000 1.106 65 V CB -0.979 30.816 31.823 -0.046 0.000 0.686 65 V HN 0.467 nan 8.190 nan 0.000 0.481 66 A N -0.153 122.647 122.820 -0.032 0.000 1.903 66 A HA -0.075 4.245 4.320 0.000 0.000 0.213 66 A C 2.370 179.944 177.584 -0.017 0.000 1.185 66 A CA 0.903 52.929 52.037 -0.019 0.000 0.628 66 A CB -0.359 18.634 19.000 -0.011 0.000 0.830 66 A HN 0.449 nan 8.150 nan 0.000 0.446 67 R N -0.306 120.177 120.500 -0.028 0.000 2.113 67 R HA -0.248 4.092 4.340 0.000 0.000 0.244 67 R C 2.402 178.690 176.300 -0.020 0.000 1.142 67 R CA 2.081 58.165 56.100 -0.027 0.000 0.953 67 R CB -0.479 29.801 30.300 -0.034 0.000 0.860 67 R HN 0.636 nan 8.270 nan 0.000 0.438 68 Q N 0.187 119.971 119.800 -0.026 0.000 2.030 68 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 68 Q C 2.160 178.146 176.000 -0.023 0.000 0.986 68 Q CA 1.550 57.337 55.803 -0.026 0.000 0.843 68 Q CB -0.394 28.323 28.738 -0.035 0.000 0.904 68 Q HN 0.145 nan 8.270 nan 0.000 0.420 69 V N 0.394 120.291 119.914 -0.028 0.000 2.660 69 V HA -0.220 3.900 4.120 0.000 0.000 0.257 69 V C 1.633 177.731 176.094 0.005 0.000 1.088 69 V CA 2.080 64.365 62.300 -0.025 0.000 1.106 69 V CB -0.688 31.113 31.823 -0.037 0.000 0.686 69 V HN 0.541 nan 8.190 nan 0.000 0.481 70 G N -0.391 108.416 108.800 0.013 0.000 2.473 70 G HA2 -0.145 3.815 3.960 0.000 0.000 0.212 70 G HA3 -0.145 3.815 3.960 0.000 0.000 0.212 70 G C 1.527 176.439 174.900 0.020 0.000 1.211 70 G CA 0.421 45.539 45.100 0.030 0.000 0.813 70 G HN 0.473 nan 8.290 nan 0.000 0.541 71 R N 0.863 121.366 120.500 0.005 0.000 2.211 71 R HA -0.060 4.280 4.340 0.000 0.000 0.240 71 R C 2.726 179.028 176.300 0.004 0.000 1.144 71 R CA 1.041 57.142 56.100 0.002 0.000 0.992 71 R CB -0.317 29.980 30.300 -0.006 0.000 0.869 71 R HN 0.361 nan 8.270 nan 0.000 0.462 72 A N 1.102 123.923 122.820 0.001 0.000 1.929 72 A HA -0.049 4.271 4.320 0.000 0.000 0.216 72 A C 2.107 179.698 177.584 0.010 0.000 1.176 72 A CA 0.647 52.683 52.037 -0.001 0.000 0.628 72 A CB -0.313 18.680 19.000 -0.012 0.000 0.816 72 A HN 0.241 nan 8.150 nan 0.000 0.444 73 L N -0.695 120.542 121.223 0.023 0.000 2.027 73 L HA -0.150 4.190 4.340 0.000 0.000 0.206 73 L C 2.993 179.883 176.870 0.033 0.000 1.074 73 L CA 1.247 56.110 54.840 0.037 0.000 0.745 73 L CB -0.560 41.535 42.059 0.061 0.000 0.898 73 L HN 0.453 nan 8.230 nan 0.000 0.433 74 A N 0.146 122.984 122.820 0.030 0.000 1.859 74 A HA -0.321 3.999 4.320 0.000 0.000 0.218 74 A C 1.979 179.575 177.584 0.019 0.000 1.209 74 A CA 2.252 54.304 52.037 0.025 0.000 0.639 74 A CB -0.837 18.174 19.000 0.018 0.000 0.835 74 A HN 0.539 nan 8.150 nan 0.000 0.450 75 E N -0.398 119.809 120.200 0.012 0.000 2.035 75 E HA -0.250 4.100 4.350 0.000 0.000 0.204 75 E C 2.090 178.697 176.600 0.011 0.000 1.025 75 E CA 1.701 58.106 56.400 0.009 0.000 0.835 75 E CB -0.275 29.428 29.700 0.004 0.000 0.764 75 E HN 0.567 nan 8.360 nan 0.000 0.457 76 K N 0.310 120.718 120.400 0.012 0.000 2.228 76 K HA -0.217 4.103 4.320 0.000 0.000 0.205 76 K C 2.026 178.637 176.600 0.018 0.000 1.045 76 K CA 1.002 57.298 56.287 0.014 0.000 0.931 76 K CB -0.190 32.320 32.500 0.016 0.000 0.727 76 K HN 0.115 nan 8.250 nan 0.000 0.458 77 A N 1.820 124.653 122.820 0.022 0.000 1.821 77 A HA -0.101 4.219 4.320 0.000 0.000 0.215 77 A C 2.048 179.643 177.584 0.020 0.000 1.214 77 A CA 0.973 53.024 52.037 0.024 0.000 0.608 77 A CB -0.845 18.174 19.000 0.031 0.000 0.862 77 A HN 0.169 nan 8.150 nan 0.000 0.448 78 L N -0.284 120.949 121.223 0.018 0.000 2.357 78 L HA -0.245 4.095 4.340 0.000 0.000 0.220 78 L C 2.622 179.499 176.870 0.012 0.000 1.123 78 L CA 0.821 55.670 54.840 0.014 0.000 0.782 78 L CB -0.683 41.384 42.059 0.012 0.000 0.910 78 L HN 0.500 nan 8.230 nan 0.000 0.442 79 A N -0.594 122.233 122.820 0.012 0.000 2.235 79 A HA 0.115 4.435 4.320 0.000 0.000 0.208 79 A C 1.325 178.915 177.584 0.010 0.000 1.172 79 A CA 0.708 52.751 52.037 0.010 0.000 0.786 79 A CB -0.130 18.875 19.000 0.009 0.000 0.804 79 A HN 0.358 nan 8.150 nan 0.000 0.479 80 L N -1.665 119.565 121.223 0.012 0.000 3.288 80 L HA 0.404 4.744 4.340 0.000 0.000 0.293 80 L C 1.401 178.279 176.870 0.012 0.000 1.294 80 L CA 0.774 55.621 54.840 0.012 0.000 1.006 80 L CB 0.312 42.380 42.059 0.014 0.000 1.407 80 L HN 0.376 nan 8.230 nan 0.000 0.592 81 G N -0.336 108.471 108.800 0.011 0.000 2.270 81 G HA2 -0.296 3.664 3.960 0.000 0.000 0.268 81 G HA3 -0.296 3.664 3.960 0.000 0.000 0.268 81 G C 0.732 175.640 174.900 0.013 0.000 0.982 81 G CA 0.292 45.399 45.100 0.011 0.000 0.628 81 G HN 0.253 nan 8.290 nan 0.000 0.544 82 I N 0.151 120.731 120.570 0.016 0.000 2.815 82 I HA 0.163 4.333 4.170 0.000 0.000 0.291 82 I C 1.257 177.386 176.117 0.020 0.000 1.209 82 I CA 1.269 62.581 61.300 0.020 0.000 1.431 82 I CB 0.957 38.972 38.000 0.024 0.000 1.351 82 I HN 0.216 nan 8.210 nan 0.000 0.585 83 K N 2.968 123.381 120.400 0.022 0.000 3.035 83 K HA 0.021 4.341 4.320 0.000 0.000 0.186 83 K C 0.067 176.682 176.600 0.025 0.000 1.903 83 K CA -0.093 56.207 56.287 0.022 0.000 1.445 83 K CB 0.256 32.766 32.500 0.016 0.000 2.187 83 K HN 0.450 nan 8.250 nan 0.000 0.619 84 Q N 2.541 122.355 119.800 0.023 0.000 2.377 84 Q HA 0.336 4.676 4.340 0.000 0.000 0.249 84 Q C -0.736 175.283 176.000 0.032 0.000 1.005 84 Q CA -0.245 55.573 55.803 0.025 0.000 0.912 84 Q CB 0.810 29.559 28.738 0.019 0.000 1.223 84 Q HN 0.154 nan 8.270 nan 0.000 0.459 85 V N 0.219 120.159 119.914 0.043 0.000 3.181 85 V HA 1.046 5.166 4.120 0.000 0.000 0.308 85 V C -1.236 174.902 176.094 0.073 0.000 1.214 85 V CA -0.874 61.459 62.300 0.056 0.000 1.053 85 V CB 1.744 33.610 31.823 0.072 0.000 1.069 85 V HN 0.668 nan 8.190 nan 0.000 0.441 86 A N 1.662 124.530 122.820 0.080 0.000 2.350 86 A HA 0.866 5.186 4.320 0.000 0.000 0.324 86 A C -0.867 176.817 177.584 0.166 0.000 1.118 86 A CA -0.522 51.574 52.037 0.099 0.000 0.783 86 A CB 1.200 20.228 19.000 0.048 0.000 1.236 86 A HN 1.146 nan 8.150 nan 0.000 0.457 87 F N 1.147 121.113 119.950 0.026 0.000 2.426 87 F HA 0.451 4.978 4.527 0.000 0.000 0.309 87 F C 0.773 176.593 175.800 0.033 0.000 1.246 87 F CA 0.686 58.722 58.000 0.059 0.000 1.229 87 F CB 0.911 39.971 39.000 0.101 0.000 1.255 87 F HN 0.797 nan 8.300 nan 0.000 0.558 88 D N 0.026 119.782 120.400 -1.074 0.000 3.507 88 D HA 0.151 4.791 4.640 0.000 0.000 0.122 88 D C -1.073 174.769 176.300 -0.763 0.000 1.556 88 D CA 0.032 53.603 54.000 -0.715 0.000 1.328 88 D CB 0.451 41.008 40.800 -0.405 0.000 2.250 88 D HN 0.330 nan 8.370 nan 0.000 0.349 89 R N 0.474 120.686 120.500 -0.479 0.000 1.558 89 R HA -0.050 4.290 4.340 0.000 0.000 0.397 89 R C 0.638 176.796 176.300 -0.237 0.000 1.289 89 R CA 1.026 57.011 56.100 -0.192 0.000 1.129 89 R CB -1.722 28.593 30.300 0.025 0.000 3.317 89 R HN 0.577 nan 8.270 nan 0.000 0.487 90 G N 6.763 115.461 108.800 -0.171 0.000 2.700 90 G HA2 -0.189 3.771 3.960 0.000 0.000 0.179 90 G HA3 -0.189 3.771 3.960 0.000 0.000 0.179 90 G C -1.040 173.850 174.900 -0.017 0.000 1.497 90 G CA 0.874 45.856 45.100 -0.196 0.000 0.839 90 G HN 0.572 nan 8.290 nan 0.000 0.540 91 P HA -0.349 nan 4.420 nan 0.000 0.219 91 P C 1.570 179.184 177.300 0.524 0.000 1.151 91 P CA 2.583 65.893 63.100 0.350 0.000 0.850 91 P CB -0.413 31.567 31.700 0.467 0.000 0.784 92 Y N 0.855 121.236 120.300 0.135 0.000 2.418 92 Y HA -0.399 4.151 4.550 0.000 0.000 0.182 92 Y C 0.840 176.849 175.900 0.180 0.000 1.281 92 Y CA 1.486 59.677 58.100 0.152 0.000 0.917 92 Y CB -2.591 35.945 38.460 0.127 0.000 0.583 92 Y HN 0.214 nan 8.280 nan 0.000 0.613 93 K N 0.166 120.301 120.400 -0.441 0.000 4.854 93 K HA -0.281 4.039 4.320 0.000 0.000 0.338 93 K C -0.806 175.560 176.600 -0.389 0.000 1.013 93 K CA 1.239 57.250 56.287 -0.461 0.000 1.072 93 K CB -2.354 30.121 32.500 -0.042 0.000 1.642 93 K HN 0.813 nan 8.250 nan 0.000 0.426 94 Y N 3.636 123.441 120.300 -0.825 0.000 2.831 94 Y HA 0.136 4.686 4.550 0.000 0.000 0.378 94 Y C 0.487 176.382 175.900 -0.007 0.000 1.332 94 Y CA 2.057 60.007 58.100 -0.251 0.000 1.693 94 Y CB -0.082 38.296 38.460 -0.136 0.000 1.191 94 Y HN 0.709 nan 8.280 nan 0.000 0.516 95 H N 3.193 122.056 119.070 -0.344 0.000 2.919 95 H HA 0.399 4.955 4.556 0.000 0.000 0.270 95 H C 0.660 175.863 175.328 -0.209 0.000 1.412 95 H CA -0.388 55.506 56.048 -0.257 0.000 1.261 95 H CB 0.311 30.000 29.762 -0.122 0.000 1.850 95 H HN 0.705 nan 8.280 nan 0.000 0.478 96 G N 2.265 110.410 108.800 -1.092 0.000 2.805 96 G HA2 -0.485 3.475 3.960 0.000 0.000 0.360 96 G HA3 -0.485 3.475 3.960 0.000 0.000 0.360 96 G C 0.816 175.498 174.900 -0.364 0.000 1.164 96 G CA 2.037 46.685 45.100 -0.752 0.000 0.954 96 G HN 1.119 nan 8.290 nan 0.000 0.597 97 R N 1.138 121.488 120.500 -0.251 0.000 2.475 97 R HA 0.295 4.635 4.340 0.000 0.000 0.215 97 R C 0.703 176.939 176.300 -0.107 0.000 1.369 97 R CA 0.648 56.671 56.100 -0.127 0.000 1.306 97 R CB -1.518 28.751 30.300 -0.052 0.000 0.823 97 R HN 0.465 nan 8.270 nan 0.000 0.491 98 V N 1.546 121.340 119.914 -0.200 0.000 2.901 98 V HA -0.034 4.086 4.120 0.000 0.000 0.307 98 V C 0.809 176.828 176.094 -0.126 0.000 1.084 98 V CA 0.347 62.511 62.300 -0.227 0.000 1.184 98 V CB 0.731 32.331 31.823 -0.371 0.000 0.941 98 V HN 0.413 nan 8.190 nan 0.000 0.493 99 K N 4.027 124.353 120.400 -0.122 0.000 2.655 99 K HA 0.445 4.765 4.320 0.000 0.000 0.213 99 K C -0.123 176.409 176.600 -0.113 0.000 1.126 99 K CA -0.133 56.111 56.287 -0.072 0.000 1.076 99 K CB 1.256 33.762 32.500 0.009 0.000 1.644 99 K HN 0.659 nan 8.250 nan 0.000 0.523 100 A N 3.950 126.715 122.820 -0.092 0.000 3.016 100 A HA 0.285 4.605 4.320 0.000 0.000 0.303 100 A C 0.301 177.861 177.584 -0.041 0.000 1.507 100 A CA -0.565 51.434 52.037 -0.064 0.000 1.196 100 A CB -0.294 18.676 19.000 -0.050 0.000 1.169 100 A HN 0.475 nan 8.150 nan 0.000 0.544 101 L N -1.238 119.964 121.223 -0.034 0.000 2.330 101 L HA 0.924 5.264 4.340 0.000 0.000 0.271 101 L C 0.612 177.476 176.870 -0.010 0.000 1.013 101 L CA -0.350 54.479 54.840 -0.017 0.000 0.816 101 L CB 0.256 42.310 42.059 -0.008 0.000 1.287 101 L HN 0.381 nan 8.230 nan 0.000 0.435 102 A N 1.247 124.063 122.820 -0.006 0.000 2.464 102 A HA 0.154 4.474 4.320 0.000 0.000 0.274 102 A C 0.965 178.551 177.584 0.003 0.000 1.633 102 A CA 1.025 53.061 52.037 -0.002 0.000 1.015 102 A CB -0.448 18.551 19.000 -0.002 0.000 1.454 102 A HN 1.018 nan 8.150 nan 0.000 0.665 103 E N -1.912 118.291 120.200 0.005 0.000 3.287 103 E HA -0.272 4.078 4.350 0.000 0.000 0.405 103 E C 0.971 177.579 176.600 0.014 0.000 1.541 103 E CA 1.619 58.025 56.400 0.009 0.000 1.405 103 E CB -2.119 27.587 29.700 0.012 0.000 1.576 103 E HN 1.582 nan 8.360 nan 0.000 0.474 104 G N 0.509 109.321 108.800 0.020 0.000 2.614 104 G HA2 0.204 4.164 3.960 0.000 0.000 0.229 104 G HA3 0.204 4.164 3.960 0.000 0.000 0.229 104 G C 0.259 175.173 174.900 0.024 0.000 1.232 104 G CA 0.745 45.861 45.100 0.027 0.000 0.857 104 G HN 0.714 nan 8.290 nan 0.000 0.560 105 A N 2.592 125.427 122.820 0.026 0.000 3.293 105 A HA 0.359 4.679 4.320 0.000 0.000 0.282 105 A C 1.791 179.394 177.584 0.031 0.000 1.394 105 A CA -0.361 51.689 52.037 0.023 0.000 1.118 105 A CB -0.057 18.954 19.000 0.018 0.000 1.133 105 A HN 0.666 nan 8.150 nan 0.000 0.627 106 R N 0.687 121.210 120.500 0.039 0.000 2.275 106 R HA -0.003 4.337 4.340 0.000 0.000 0.199 106 R C -0.725 175.598 176.300 0.037 0.000 0.989 106 R CA 0.570 56.706 56.100 0.060 0.000 1.016 106 R CB -0.471 29.884 30.300 0.092 0.000 0.918 106 R HN 0.371 nan 8.270 nan 0.000 0.473 107 E N -0.187 120.023 120.200 0.016 0.000 2.504 107 E HA -0.184 4.166 4.350 0.000 0.000 0.183 107 E C 0.291 176.883 176.600 -0.014 0.000 1.857 107 E CA 1.089 57.491 56.400 0.002 0.000 0.670 107 E CB -1.165 28.539 29.700 0.006 0.000 1.024 107 E HN 0.647 nan 8.360 nan 0.000 0.322 108 G N 0.497 109.277 108.800 -0.034 0.000 2.414 108 G HA2 0.531 4.491 3.960 0.000 0.000 0.198 108 G HA3 0.531 4.491 3.960 0.000 0.000 0.198 108 G C 0.532 175.423 174.900 -0.014 0.000 1.399 108 G CA 0.549 45.604 45.100 -0.074 0.000 0.618 108 G HN 0.881 nan 8.290 nan 0.000 1.054 109 G N 0.000 108.798 108.800 -0.004 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