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 1dy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.466 174.700 -0.391 0.000 1.109 1 T CA 0.000 61.933 62.100 -0.278 0.000 1.349 1 T CB 0.000 68.627 68.868 -0.401 0.000 0.612 2 V N 1.750 121.420 119.914 -0.407 0.000 2.370 2 V HA 0.797 4.916 4.120 -0.002 0.000 0.279 2 V C 0.274 176.008 176.094 -0.600 0.000 1.029 2 V CA -0.505 61.510 62.300 -0.474 0.000 0.870 2 V CB 1.056 32.631 31.823 -0.413 0.000 0.984 2 V HN 1.154 nan 8.190 nan 0.000 0.451 3 A N 4.739 127.191 122.820 -0.614 0.000 2.337 3 A HA 0.855 5.174 4.320 -0.002 0.000 0.329 3 A C -1.426 175.877 177.584 -0.469 0.000 1.146 3 A CA -0.483 51.280 52.037 -0.457 0.000 0.800 3 A CB 0.887 19.710 19.000 -0.295 0.000 1.220 3 A HN 0.708 nan 8.150 nan 0.000 0.472 4 Y N 1.271 121.540 120.300 -0.053 0.000 2.328 4 Y HA 0.560 5.109 4.550 -0.001 0.000 0.337 4 Y C 0.008 175.919 175.900 0.018 0.000 0.966 4 Y CA -0.238 57.844 58.100 -0.031 0.000 1.136 4 Y CB 1.524 39.953 38.460 -0.052 0.000 1.170 4 Y HN 0.474 nan 8.280 nan 0.000 0.470 5 I N 3.235 123.894 120.570 0.148 0.000 2.404 5 I HA 0.625 4.794 4.170 -0.002 0.000 0.293 5 I C -0.218 175.968 176.117 0.115 0.000 0.992 5 I CA -0.911 60.462 61.300 0.121 0.000 1.149 5 I CB 1.602 39.653 38.000 0.084 0.000 1.315 5 I HN 0.672 nan 8.210 nan 0.000 0.446 6 A N 7.600 130.480 122.820 0.100 0.000 2.310 6 A HA 0.808 5.127 4.320 -0.002 0.000 0.299 6 A C -0.534 177.102 177.584 0.087 0.000 1.147 6 A CA -0.383 51.705 52.037 0.085 0.000 0.818 6 A CB 0.478 19.505 19.000 0.045 0.000 1.096 6 A HN 0.664 nan 8.150 nan 0.000 0.495 7 I N 1.602 122.221 120.570 0.082 0.000 2.433 7 I HA 0.605 4.774 4.170 -0.002 0.000 0.292 7 I C 0.544 176.689 176.117 0.047 0.000 1.001 7 I CA -0.385 60.943 61.300 0.048 0.000 1.119 7 I CB 2.373 40.373 38.000 -0.000 0.000 1.289 7 I HN 0.724 nan 8.210 nan 0.000 0.438 8 G N 2.710 111.542 108.800 0.053 0.000 2.620 8 G HA2 0.640 4.599 3.960 -0.002 0.000 0.301 8 G HA3 0.640 4.599 3.960 -0.002 0.000 0.301 8 G C -1.597 173.360 174.900 0.094 0.000 1.347 8 G CA -0.500 44.659 45.100 0.099 0.000 0.971 8 G HN 0.502 nan 8.290 nan 0.000 0.488 9 S N 0.126 115.875 115.700 0.082 0.000 2.543 9 S HA 0.496 4.965 4.470 -0.002 0.000 0.273 9 S C -0.539 173.905 174.600 -0.260 0.000 1.152 9 S CA -0.610 57.541 58.200 -0.081 0.000 0.910 9 S CB 1.258 64.359 63.200 -0.165 0.000 1.105 9 S HN 1.045 nan 8.310 nan 0.000 0.465 10 N N 4.378 122.842 118.700 -0.394 0.000 2.217 10 N HA 0.273 5.012 4.740 -0.002 0.000 0.239 10 N C -0.814 174.551 175.510 -0.241 0.000 1.330 10 N CA -0.144 52.618 53.050 -0.480 0.000 0.838 10 N CB -0.103 37.734 38.487 -1.083 0.000 1.287 10 N HN 0.494 nan 8.380 nan 0.000 0.498 11 L N -0.096 121.032 121.223 -0.159 0.000 2.376 11 L HA 0.729 5.068 4.340 -0.002 0.000 0.258 11 L C -0.136 176.698 176.870 -0.060 0.000 1.013 11 L CA -1.111 53.677 54.840 -0.087 0.000 0.822 11 L CB 2.109 44.128 42.059 -0.067 0.000 1.388 11 L HN 0.050 nan 8.230 nan 0.000 0.413 12 A N 1.694 124.494 122.820 -0.032 0.000 2.519 12 A HA -0.142 4.177 4.320 -0.002 0.000 0.297 12 A C 0.476 178.047 177.584 -0.021 0.000 1.472 12 A CA 0.790 52.815 52.037 -0.020 0.000 0.739 12 A CB -1.851 17.136 19.000 -0.023 0.000 1.096 12 A HN 1.016 nan 8.150 nan 0.000 0.414 13 S N -2.166 113.533 115.700 -0.001 0.000 3.530 13 S HA -0.113 4.356 4.470 -0.002 0.000 0.472 13 S C -0.883 173.682 174.600 -0.059 0.000 0.818 13 S CA 0.426 58.635 58.200 0.014 0.000 1.367 13 S CB -0.923 62.288 63.200 0.019 0.000 0.912 13 S HN 0.694 nan 8.310 nan 0.000 0.672 14 P HA -0.147 nan 4.420 nan 0.000 0.216 14 P C 1.704 178.742 177.300 -0.437 0.000 1.150 14 P CA 0.597 63.506 63.100 -0.320 0.000 0.843 14 P CB 0.132 31.536 31.700 -0.493 0.000 0.787 15 L N 0.209 121.183 121.223 -0.416 0.000 2.046 15 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 15 L C 2.001 178.763 176.870 -0.180 0.000 1.077 15 L CA 1.921 56.548 54.840 -0.356 0.000 0.747 15 L CB -1.319 40.676 42.059 -0.106 0.000 0.896 15 L HN -0.034 nan 8.230 nan 0.000 0.432 16 E N -1.167 118.975 120.200 -0.097 0.000 2.106 16 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 16 E C 2.107 178.658 176.600 -0.082 0.000 0.984 16 E CA 1.020 57.387 56.400 -0.056 0.000 0.806 16 E CB -0.113 29.573 29.700 -0.023 0.000 0.750 16 E HN 0.551 nan 8.360 nan 0.000 0.458 17 Q N 0.317 120.047 119.800 -0.117 0.000 2.084 17 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 17 Q C 2.441 178.358 176.000 -0.138 0.000 0.978 17 Q CA 1.082 56.818 55.803 -0.112 0.000 0.844 17 Q CB -0.339 28.326 28.738 -0.122 0.000 0.898 17 Q HN 0.229 nan 8.270 nan 0.000 0.426 18 V N 1.423 121.198 119.914 -0.232 0.000 2.453 18 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 18 V C 1.821 177.807 176.094 -0.179 0.000 1.048 18 V CA 1.567 63.695 62.300 -0.286 0.000 1.049 18 V CB -0.664 30.809 31.823 -0.583 0.000 0.672 18 V HN 0.397 nan 8.190 nan 0.000 0.457 19 N N 0.359 118.988 118.700 -0.118 0.000 2.166 19 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 19 N C 1.929 177.438 175.510 -0.000 0.000 1.019 19 N CA 1.145 54.197 53.050 0.003 0.000 0.856 19 N CB -0.231 38.284 38.487 0.046 0.000 0.993 19 N HN 0.483 nan 8.380 nan 0.000 0.426 20 A N 1.152 123.959 122.820 -0.022 0.000 1.898 20 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 20 A C 2.309 179.889 177.584 -0.006 0.000 1.181 20 A CA 1.542 53.574 52.037 -0.009 0.000 0.620 20 A CB -0.727 18.264 19.000 -0.015 0.000 0.819 20 A HN 0.337 nan 8.150 nan 0.000 0.442 21 A N -0.158 122.649 122.820 -0.021 0.000 1.933 21 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 21 A C 2.150 179.739 177.584 0.008 0.000 1.175 21 A CA 1.455 53.486 52.037 -0.010 0.000 0.628 21 A CB -0.594 18.388 19.000 -0.029 0.000 0.814 21 A HN 0.475 nan 8.150 nan 0.000 0.444 22 L N -1.223 120.008 121.223 0.013 0.000 2.046 22 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 22 L C 2.598 179.489 176.870 0.035 0.000 1.077 22 L CA 1.675 56.538 54.840 0.038 0.000 0.747 22 L CB -0.402 41.701 42.059 0.073 0.000 0.896 22 L HN 0.222 nan 8.230 nan 0.000 0.432 23 K N 0.271 120.689 120.400 0.030 0.000 2.026 23 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 23 K C 2.165 178.780 176.600 0.025 0.000 1.048 23 K CA 1.555 57.858 56.287 0.027 0.000 0.929 23 K CB -0.583 31.931 32.500 0.023 0.000 0.713 23 K HN 0.260 nan 8.250 nan 0.000 0.439 24 A N 0.470 123.304 122.820 0.025 0.000 1.933 24 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 24 A C 2.139 179.742 177.584 0.032 0.000 1.175 24 A CA 1.279 53.335 52.037 0.030 0.000 0.628 24 A CB -0.654 18.366 19.000 0.032 0.000 0.814 24 A HN 0.216 nan 8.150 nan 0.000 0.444 25 L N -0.755 120.484 121.223 0.028 0.000 2.083 25 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 25 L C 2.749 179.625 176.870 0.010 0.000 1.083 25 L CA 1.056 55.909 54.840 0.022 0.000 0.752 25 L CB -0.655 41.418 42.059 0.022 0.000 0.899 25 L HN 0.500 nan 8.230 nan 0.000 0.433 26 G N -1.016 107.794 108.800 0.018 0.000 2.471 26 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.219 26 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.219 26 G C 1.203 176.112 174.900 0.016 0.000 1.125 26 G CA 0.735 45.847 45.100 0.021 0.000 0.775 26 G HN 0.313 nan 8.290 nan 0.000 0.548 27 D N -0.011 120.397 120.400 0.012 0.000 2.355 27 D HA 0.039 4.678 4.640 -0.002 0.000 0.218 27 D C 1.135 177.427 176.300 -0.014 0.000 1.004 27 D CA -0.495 53.510 54.000 0.009 0.000 0.880 27 D CB -0.187 40.626 40.800 0.022 0.000 0.911 27 D HN 0.238 nan 8.370 nan 0.000 0.528 28 I N 2.594 123.138 120.570 -0.045 0.000 2.710 28 I HA 0.046 4.215 4.170 -0.002 0.000 0.286 28 I C -1.732 174.289 176.117 -0.159 0.000 1.181 28 I CA -1.462 59.740 61.300 -0.163 0.000 1.430 28 I CB 0.551 38.436 38.000 -0.190 0.000 1.367 28 I HN -0.048 nan 8.210 nan 0.000 0.577 29 P HA 0.005 nan 4.420 nan 0.000 0.269 29 P C -0.287 176.959 177.300 -0.090 0.000 1.209 29 P CA 0.011 63.044 63.100 -0.112 0.000 0.776 29 P CB 0.401 32.051 31.700 -0.083 0.000 0.876 30 E N -1.369 118.813 120.200 -0.031 0.000 2.722 30 E HA -0.146 4.202 4.350 -0.002 0.000 0.265 30 E C -0.521 176.086 176.600 0.012 0.000 1.081 30 E CA 0.687 57.086 56.400 -0.002 0.000 0.781 30 E CB -1.658 28.041 29.700 -0.001 0.000 1.372 30 E HN 0.462 nan 8.360 nan 0.000 0.423 31 S N -0.308 115.402 115.700 0.017 0.000 2.588 31 S HA 0.641 5.110 4.470 -0.002 0.000 0.275 31 S C -0.768 173.886 174.600 0.090 0.000 1.130 31 S CA -0.918 57.287 58.200 0.008 0.000 0.855 31 S CB 2.044 65.209 63.200 -0.058 0.000 1.116 31 S HN 0.381 nan 8.310 nan 0.000 0.472 32 H N -0.681 118.355 119.070 -0.057 0.000 3.112 32 H HA 0.463 5.018 4.556 -0.002 0.000 0.347 32 H C -1.699 173.598 175.328 -0.052 0.000 1.188 32 H CA -0.811 55.209 56.048 -0.047 0.000 1.240 32 H CB 0.158 29.895 29.762 -0.041 0.000 1.920 32 H HN 0.516 nan 8.280 nan 0.000 0.535 33 I N 2.952 123.509 120.570 -0.021 0.000 2.556 33 I HA -0.111 4.058 4.170 -0.002 0.000 0.284 33 I C 0.776 176.862 176.117 -0.052 0.000 1.114 33 I CA -0.332 60.926 61.300 -0.069 0.000 1.418 33 I CB 0.755 38.754 38.000 -0.002 0.000 1.394 33 I HN 0.398 nan 8.210 nan 0.000 0.552 34 L N 5.052 126.206 121.223 -0.115 0.000 2.130 34 L HA 0.149 4.488 4.340 -0.002 0.000 0.200 34 L C 0.741 177.603 176.870 -0.015 0.000 1.075 34 L CA 1.421 56.224 54.840 -0.063 0.000 0.768 34 L CB -0.400 41.584 42.059 -0.125 0.000 0.933 34 L HN 0.650 nan 8.230 nan 0.000 0.451 35 T N -1.792 112.755 114.554 -0.011 0.000 2.853 35 T HA 0.687 5.035 4.350 -0.002 0.000 0.311 35 T C -1.100 173.627 174.700 0.045 0.000 1.307 35 T CA -0.605 61.507 62.100 0.020 0.000 1.019 35 T CB 2.533 71.423 68.868 0.036 0.000 1.264 35 T HN -0.302 nan 8.240 nan 0.000 0.497 36 V N 1.817 121.765 119.914 0.056 0.000 2.709 36 V HA 0.670 4.789 4.120 -0.002 0.000 0.308 36 V C 0.502 176.652 176.094 0.094 0.000 1.062 36 V CA -0.991 61.365 62.300 0.094 0.000 0.901 36 V CB 1.948 33.836 31.823 0.108 0.000 1.003 36 V HN 1.173 nan 8.190 nan 0.000 0.425 37 S N 3.232 119.027 115.700 0.158 0.000 2.641 37 S HA 0.438 4.907 4.470 -0.002 0.000 0.261 37 S C 0.431 175.099 174.600 0.113 0.000 1.257 37 S CA -0.438 57.869 58.200 0.179 0.000 0.983 37 S CB 0.882 64.266 63.200 0.307 0.000 0.990 37 S HN 0.674 nan 8.310 nan 0.000 0.572 38 S N 0.289 116.017 115.700 0.047 0.000 2.596 38 S HA 0.416 4.885 4.470 -0.002 0.000 0.260 38 S C -0.642 173.911 174.600 -0.077 0.000 1.336 38 S CA -0.230 57.847 58.200 -0.206 0.000 0.993 38 S CB -0.316 62.647 63.200 -0.395 0.000 0.923 38 S HN 0.494 nan 8.310 nan 0.000 0.567 39 F N 1.367 121.149 119.950 -0.281 0.000 2.404 39 F HA 0.444 4.969 4.527 -0.002 0.000 0.354 39 F C -0.196 175.482 175.800 -0.202 0.000 1.122 39 F CA -1.410 56.502 58.000 -0.146 0.000 1.080 39 F CB -0.182 38.773 39.000 -0.074 0.000 1.131 39 F HN 0.381 nan 8.300 nan 0.000 0.471 40 Y N 1.573 122.075 120.300 0.336 0.000 2.420 40 Y HA 0.533 5.081 4.550 -0.003 0.000 0.334 40 Y C 0.449 176.570 175.900 0.368 0.000 1.094 40 Y CA -0.995 57.282 58.100 0.294 0.000 1.126 40 Y CB 1.486 40.081 38.460 0.225 0.000 1.217 40 Y HN 0.420 nan 8.280 nan 0.000 0.462 41 R N 2.031 122.837 120.500 0.510 0.000 2.246 41 R HA 0.437 4.776 4.340 -0.002 0.000 0.332 41 R C -1.201 175.289 176.300 0.317 0.000 0.974 41 R CA -0.341 56.051 56.100 0.486 0.000 0.837 41 R CB 0.446 30.899 30.300 0.254 0.000 1.145 41 R HN 0.875 nan 8.270 nan 0.000 0.467 42 T N 2.006 116.739 114.554 0.300 0.000 2.863 42 T HA 0.551 4.899 4.350 -0.002 0.000 0.285 42 T C -2.629 172.177 174.700 0.177 0.000 1.009 42 T CA -2.282 59.941 62.100 0.204 0.000 0.989 42 T CB 2.000 70.968 68.868 0.167 0.000 1.004 42 T HN 0.357 nan 8.240 nan 0.000 0.455 43 P HA 0.302 nan 4.420 nan 0.000 0.275 43 P C -2.578 174.784 177.300 0.103 0.000 1.228 43 P CA -1.524 61.647 63.100 0.117 0.000 0.786 43 P CB -0.527 31.226 31.700 0.089 0.000 0.927 44 P HA 0.084 nan 4.420 nan 0.000 0.268 44 P C -0.481 176.827 177.300 0.014 0.000 1.204 44 P CA -0.002 63.152 63.100 0.089 0.000 0.768 44 P CB 0.335 32.151 31.700 0.193 0.000 0.842 45 L N 2.966 124.148 121.223 -0.068 0.000 2.307 45 L HA 0.665 5.004 4.340 -0.002 0.000 0.282 45 L C 0.793 177.633 176.870 -0.051 0.000 1.051 45 L CA 1.100 55.940 54.840 -0.000 0.000 0.804 45 L CB 0.642 42.773 42.059 0.120 0.000 1.197 45 L HN 0.867 nan 8.230 nan 0.000 0.431 46 G N 4.232 113.005 108.800 -0.045 0.000 2.503 46 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.235 46 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.235 46 G C -2.591 172.327 174.900 0.030 0.000 1.179 46 G CA -0.437 44.621 45.100 -0.071 0.000 0.944 46 G HN 0.625 nan 8.290 nan 0.000 0.580 47 P HA 0.255 nan 4.420 nan 0.000 0.262 47 P C 0.444 177.804 177.300 0.101 0.000 1.199 47 P CA 0.295 63.467 63.100 0.119 0.000 0.763 47 P CB 0.707 32.511 31.700 0.173 0.000 0.790 48 Q N 1.542 121.390 119.800 0.081 0.000 2.424 48 Q HA -0.037 4.302 4.340 -0.002 0.000 0.204 48 Q C 0.353 176.395 176.000 0.071 0.000 0.933 48 Q CA 0.824 56.671 55.803 0.073 0.000 0.929 48 Q CB -0.022 28.750 28.738 0.056 0.000 1.037 48 Q HN 0.613 nan 8.270 nan 0.000 0.511 49 D N 1.341 121.784 120.400 0.071 0.000 2.845 49 D HA 0.009 4.648 4.640 -0.002 0.000 0.235 49 D C -0.039 176.297 176.300 0.060 0.000 1.158 49 D CA -0.025 54.010 54.000 0.058 0.000 0.990 49 D CB -0.254 40.577 40.800 0.052 0.000 1.094 49 D HN 0.213 nan 8.370 nan 0.000 0.486 50 Q N -1.299 118.538 119.800 0.062 0.000 2.522 50 Q HA 0.544 4.883 4.340 -0.002 0.000 0.285 50 Q C -3.279 172.734 176.000 0.023 0.000 0.982 50 Q CA -1.848 53.981 55.803 0.043 0.000 0.805 50 Q CB 0.978 29.759 28.738 0.073 0.000 1.457 50 Q HN -0.173 nan 8.270 nan 0.000 0.394 51 P HA 0.106 nan 4.420 nan 0.000 0.271 51 P C -0.841 176.438 177.300 -0.036 0.000 1.233 51 P CA -0.104 62.976 63.100 -0.033 0.000 0.789 51 P CB 0.319 31.987 31.700 -0.053 0.000 0.951 52 D N 0.004 120.426 120.400 0.036 0.000 2.400 52 D HA 0.060 4.699 4.640 -0.002 0.000 0.238 52 D C -0.190 176.189 176.300 0.132 0.000 1.157 52 D CA 0.694 54.772 54.000 0.130 0.000 0.889 52 D CB -0.033 40.846 40.800 0.132 0.000 1.199 52 D HN 0.252 nan 8.370 nan 0.000 0.436 53 Y N 0.203 120.576 120.300 0.121 0.000 2.376 53 Y HA 0.309 4.858 4.550 -0.002 0.000 0.325 53 Y C 0.327 176.330 175.900 0.172 0.000 1.199 53 Y CA -1.097 57.048 58.100 0.075 0.000 1.206 53 Y CB 1.077 39.477 38.460 -0.100 0.000 1.229 53 Y HN 0.136 nan 8.280 nan 0.000 0.480 54 L N 3.348 124.613 121.223 0.071 0.000 2.272 54 L HA 0.509 4.848 4.340 -0.002 0.000 0.289 54 L C -1.416 175.442 176.870 -0.021 0.000 1.032 54 L CA -0.836 53.905 54.840 -0.166 0.000 0.810 54 L CB 0.241 41.736 42.059 -0.939 0.000 1.205 54 L HN 0.659 nan 8.230 nan 0.000 0.422 55 N N 3.733 122.507 118.700 0.124 0.000 2.269 55 N HA 0.930 5.669 4.740 -0.002 0.000 0.304 55 N C -1.203 174.455 175.510 0.248 0.000 1.072 55 N CA -0.346 52.800 53.050 0.161 0.000 0.802 55 N CB 2.071 40.688 38.487 0.217 0.000 1.348 55 N HN 0.933 nan 8.380 nan 0.000 0.484 56 A N 0.713 123.646 122.820 0.190 0.000 2.588 56 A HA 0.920 5.239 4.320 -0.002 0.000 0.290 56 A C -1.725 175.979 177.584 0.201 0.000 1.136 56 A CA -0.632 51.565 52.037 0.266 0.000 0.681 56 A CB 1.221 20.361 19.000 0.232 0.000 1.282 56 A HN 0.659 nan 8.150 nan 0.000 0.421 57 A N -0.380 122.571 122.820 0.218 0.000 2.475 57 A HA 0.763 5.081 4.320 -0.002 0.000 0.301 57 A C -1.340 176.345 177.584 0.168 0.000 1.059 57 A CA -0.491 51.647 52.037 0.169 0.000 0.710 57 A CB 1.562 20.652 19.000 0.151 0.000 1.288 57 A HN 1.587 nan 8.150 nan 0.000 0.408 58 V N 0.729 120.729 119.914 0.144 0.000 2.789 58 V HA 0.747 4.866 4.120 -0.002 0.000 0.311 58 V C 0.255 176.390 176.094 0.069 0.000 1.073 58 V CA -0.365 61.997 62.300 0.102 0.000 0.921 58 V CB 1.859 33.721 31.823 0.065 0.000 1.009 58 V HN 1.405 nan 8.190 nan 0.000 0.426 59 A N 4.449 127.269 122.820 -0.000 0.000 2.260 59 A HA 0.846 5.165 4.320 -0.002 0.000 0.314 59 A C -1.040 176.397 177.584 -0.245 0.000 1.257 59 A CA -0.325 51.581 52.037 -0.218 0.000 0.871 59 A CB 0.727 19.609 19.000 -0.195 0.000 1.166 59 A HN 0.804 nan 8.150 nan 0.000 0.522 60 L N 1.784 122.811 121.223 -0.326 0.000 2.362 60 L HA 0.638 4.977 4.340 -0.002 0.000 0.275 60 L C -0.260 176.375 176.870 -0.392 0.000 0.998 60 L CA -0.365 54.295 54.840 -0.300 0.000 0.820 60 L CB 1.955 43.898 42.059 -0.194 0.000 1.270 60 L HN 0.747 nan 8.230 nan 0.000 0.415 61 E N 2.742 122.647 120.200 -0.492 0.000 2.167 61 E HA 0.544 4.892 4.350 -0.002 0.000 0.284 61 E C -1.063 175.355 176.600 -0.303 0.000 1.016 61 E CA -0.028 56.103 56.400 -0.450 0.000 0.817 61 E CB 1.135 30.493 29.700 -0.570 0.000 1.080 61 E HN 0.610 nan 8.360 nan 0.000 0.397 62 T N 2.062 116.489 114.554 -0.212 0.000 2.900 62 T HA 0.381 4.730 4.350 -0.002 0.000 0.303 62 T C -0.114 174.562 174.700 -0.039 0.000 1.142 62 T CA -0.133 61.908 62.100 -0.097 0.000 1.007 62 T CB 0.945 69.776 68.868 -0.062 0.000 1.156 62 T HN 0.397 nan 8.240 nan 0.000 0.490 63 S N 3.009 118.717 115.700 0.014 0.000 2.568 63 S HA 0.407 4.875 4.470 -0.002 0.000 0.232 63 S C 0.474 175.122 174.600 0.080 0.000 0.975 63 S CA -0.547 57.679 58.200 0.043 0.000 0.949 63 S CB -0.450 62.769 63.200 0.031 0.000 0.829 63 S HN 0.578 nan 8.310 nan 0.000 0.479 64 L N 1.984 123.269 121.223 0.102 0.000 2.418 64 L HA 0.618 4.957 4.340 -0.002 0.000 0.265 64 L C 0.925 177.909 176.870 0.189 0.000 1.143 64 L CA -0.697 54.215 54.840 0.119 0.000 0.809 64 L CB 0.544 42.663 42.059 0.100 0.000 1.124 64 L HN 0.294 nan 8.230 nan 0.000 0.456 65 A N 3.001 125.877 122.820 0.094 0.000 2.366 65 A HA 0.331 4.650 4.320 -0.002 0.000 0.249 65 A C -1.640 175.835 177.584 -0.180 0.000 1.084 65 A CA -1.099 50.935 52.037 -0.006 0.000 0.794 65 A CB -0.141 18.838 19.000 -0.035 0.000 1.034 65 A HN 0.603 nan 8.150 nan 0.000 0.491 66 P HA -0.216 nan 4.420 nan 0.000 0.215 66 P C 1.214 178.339 177.300 -0.292 0.000 1.157 66 P CA 1.821 64.421 63.100 -0.833 0.000 0.874 66 P CB -0.006 31.124 31.700 -0.950 0.000 0.790 67 E N 0.847 120.936 120.200 -0.186 0.000 2.204 67 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 67 E C 1.619 178.204 176.600 -0.025 0.000 0.989 67 E CA 1.267 57.617 56.400 -0.083 0.000 0.824 67 E CB -1.013 28.647 29.700 -0.067 0.000 0.756 67 E HN 0.374 nan 8.360 nan 0.000 0.477 68 E N 0.659 120.858 120.200 -0.002 0.000 2.072 68 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 68 E C 2.150 178.849 176.600 0.164 0.000 0.985 68 E CA 0.823 57.270 56.400 0.078 0.000 0.801 68 E CB -0.201 29.554 29.700 0.093 0.000 0.750 68 E HN 0.124 nan 8.360 nan 0.000 0.452 69 L N 1.145 122.443 121.223 0.126 0.000 2.042 69 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 69 L C 2.176 179.135 176.870 0.148 0.000 1.076 69 L CA 1.322 56.262 54.840 0.166 0.000 0.749 69 L CB -0.449 41.731 42.059 0.202 0.000 0.893 69 L HN 0.131 nan 8.230 nan 0.000 0.432 70 L N 0.103 121.375 121.223 0.082 0.000 2.042 70 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 70 L C 2.271 179.172 176.870 0.050 0.000 1.076 70 L CA 1.727 56.604 54.840 0.062 0.000 0.749 70 L CB -1.097 40.975 42.059 0.023 0.000 0.893 70 L HN 0.395 nan 8.230 nan 0.000 0.432 71 N N -0.775 117.941 118.700 0.028 0.000 2.104 71 N HA -0.225 4.514 4.740 -0.002 0.000 0.190 71 N C 1.834 177.293 175.510 -0.085 0.000 1.024 71 N CA 1.893 54.916 53.050 -0.046 0.000 0.853 71 N CB -0.479 37.951 38.487 -0.096 0.000 1.008 71 N HN 0.573 nan 8.380 nan 0.000 0.424 72 H N -0.505 118.579 119.070 0.024 0.000 2.395 72 H HA -0.005 4.550 4.556 -0.002 0.000 0.299 72 H C 2.172 177.518 175.328 0.030 0.000 1.070 72 H CA 1.878 57.941 56.048 0.026 0.000 1.356 72 H CB -0.242 29.538 29.762 0.031 0.000 1.401 72 H HN 0.382 nan 8.280 nan 0.000 0.524 73 T N -1.210 113.434 114.554 0.150 0.000 2.821 73 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 73 T C 1.831 176.573 174.700 0.069 0.000 1.046 73 T CA 1.159 63.321 62.100 0.103 0.000 1.139 73 T CB -0.124 68.805 68.868 0.102 0.000 0.871 73 T HN 0.381 nan 8.240 nan 0.000 0.454 74 Q N 0.535 120.365 119.800 0.050 0.000 2.167 74 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 74 Q C 2.580 178.588 176.000 0.014 0.000 0.970 74 Q CA 1.099 56.919 55.803 0.028 0.000 0.855 74 Q CB -0.210 28.537 28.738 0.014 0.000 0.911 74 Q HN 0.591 nan 8.270 nan 0.000 0.438 75 R N 0.992 121.492 120.500 -0.000 0.000 2.081 75 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 75 R C 2.038 178.348 176.300 0.016 0.000 1.131 75 R CA 1.174 57.269 56.100 -0.010 0.000 0.960 75 R CB -0.167 30.107 30.300 -0.043 0.000 0.856 75 R HN 0.214 nan 8.270 nan 0.000 0.436 76 I N 0.894 121.486 120.570 0.038 0.000 2.252 76 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 76 I C 2.153 178.286 176.117 0.027 0.000 1.102 76 I CA 1.485 62.808 61.300 0.038 0.000 1.385 76 I CB -0.313 37.718 38.000 0.052 0.000 1.064 76 I HN 0.301 nan 8.210 nan 0.000 0.414 77 E N 0.669 120.887 120.200 0.030 0.000 2.038 77 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 77 E C 2.241 178.851 176.600 0.018 0.000 1.000 77 E CA 1.177 57.593 56.400 0.027 0.000 0.803 77 E CB -0.212 29.510 29.700 0.037 0.000 0.750 77 E HN 0.325 nan 8.360 nan 0.000 0.448 78 L N 1.499 122.731 121.223 0.014 0.000 2.042 78 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 78 L C 2.094 178.967 176.870 0.006 0.000 1.076 78 L CA 1.853 56.697 54.840 0.007 0.000 0.749 78 L CB -0.741 41.319 42.059 0.002 0.000 0.893 78 L HN 0.233 nan 8.230 nan 0.000 0.432 79 Q N -0.670 119.135 119.800 0.008 0.000 2.181 79 Q HA -0.224 4.115 4.340 -0.002 0.000 0.205 79 Q C 1.523 177.525 176.000 0.005 0.000 0.980 79 Q CA 1.447 57.254 55.803 0.007 0.000 0.862 79 Q CB -0.065 28.680 28.738 0.012 0.000 0.905 79 Q HN 0.644 nan 8.270 nan 0.000 0.429 80 Q N -0.915 118.888 119.800 0.005 0.000 2.228 80 Q HA 0.147 4.486 4.340 -0.002 0.000 0.211 80 Q C 0.324 176.323 176.000 -0.002 0.000 0.890 80 Q CA 0.298 56.100 55.803 -0.001 0.000 0.953 80 Q CB 0.859 29.594 28.738 -0.005 0.000 1.053 80 Q HN 0.523 nan 8.270 nan 0.000 0.471 81 G N 1.927 110.727 108.800 0.001 0.000 2.141 81 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.242 81 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.242 81 G C 0.109 175.011 174.900 0.004 0.000 0.982 81 G CA -0.030 45.070 45.100 0.001 0.000 0.662 81 G HN 0.279 nan 8.290 nan 0.000 0.527 82 R N 0.266 120.771 120.500 0.009 0.000 2.370 82 R HA 0.503 4.842 4.340 -0.002 0.000 0.309 82 R C -0.187 176.121 176.300 0.012 0.000 1.059 82 R CA 0.086 56.195 56.100 0.016 0.000 0.981 82 R CB 0.677 30.992 30.300 0.025 0.000 0.972 82 R HN 0.298 nan 8.270 nan 0.000 0.437 83 V N 7.064 126.985 119.914 0.012 0.000 2.380 83 V HA 0.428 4.547 4.120 -0.002 0.000 0.286 83 V C -0.118 175.981 176.094 0.007 0.000 1.015 83 V CA -0.762 61.542 62.300 0.007 0.000 0.834 83 V CB 1.203 33.028 31.823 0.003 0.000 1.009 83 V HN 0.794 nan 8.190 nan 0.000 0.428 84 R N 3.972 124.474 120.500 0.004 0.000 2.573 84 R HA 0.804 5.143 4.340 -0.002 0.000 0.272 84 R C -0.526 175.766 176.300 -0.014 0.000 1.009 84 R CA -0.958 55.142 56.100 -0.000 0.000 1.059 84 R CB 1.493 31.793 30.300 -0.001 0.000 1.112 84 R HN 0.712 nan 8.270 nan 0.000 0.517 85 K N -0.566 119.819 120.400 -0.025 0.000 2.466 85 K HA 0.541 4.860 4.320 -0.002 0.000 0.260 85 K C 0.140 176.703 176.600 -0.061 0.000 1.011 85 K CA -0.829 55.437 56.287 -0.036 0.000 0.871 85 K CB 1.856 34.340 32.500 -0.028 0.000 1.404 85 K HN 0.453 nan 8.250 nan 0.000 0.450 86 A N 0.658 123.437 122.820 -0.069 0.000 2.070 86 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 86 A C 0.630 178.126 177.584 -0.146 0.000 1.159 86 A CA 1.246 53.223 52.037 -0.101 0.000 0.656 86 A CB -0.892 18.056 19.000 -0.086 0.000 0.800 86 A HN 0.769 nan 8.150 nan 0.000 0.453 87 E N 0.024 120.151 120.200 -0.121 0.000 2.104 87 E HA 0.250 4.599 4.350 -0.002 0.000 0.278 87 E C 0.319 176.819 176.600 -0.167 0.000 1.127 87 E CA -0.575 55.736 56.400 -0.149 0.000 0.897 87 E CB 0.548 30.199 29.700 -0.081 0.000 1.043 87 E HN 0.408 nan 8.360 nan 0.000 0.410 88 R N 2.647 122.943 120.500 -0.340 0.000 2.075 88 R HA 0.003 4.342 4.340 -0.002 0.000 0.226 88 R C 0.398 176.586 176.300 -0.187 0.000 1.114 88 R CA 0.996 56.854 56.100 -0.403 0.000 0.972 88 R CB 0.240 29.873 30.300 -1.112 0.000 0.869 88 R HN 0.661 nan 8.270 nan 0.000 0.437 89 W N 1.310 122.659 121.300 0.082 0.000 2.824 89 W HA 0.380 5.040 4.660 -0.001 0.000 0.435 89 W C 0.292 176.872 176.519 0.102 0.000 0.765 89 W CA -0.816 56.587 57.345 0.097 0.000 2.346 89 W CB -0.455 29.063 29.460 0.096 0.000 1.275 89 W HN 0.059 nan 8.180 nan 0.000 0.831 90 G N 1.842 110.790 108.800 0.247 0.000 2.557 90 G HA2 0.535 4.493 3.960 -0.002 0.000 0.302 90 G HA3 0.535 4.493 3.960 -0.002 0.000 0.302 90 G C -2.431 172.580 174.900 0.185 0.000 1.311 90 G CA -1.153 44.056 45.100 0.182 0.000 1.030 90 G HN -0.296 nan 8.290 nan 0.000 0.509 91 P HA 0.217 nan 4.420 nan 0.000 0.269 91 P C -0.760 176.567 177.300 0.046 0.000 1.215 91 P CA 0.056 63.186 63.100 0.049 0.000 0.780 91 P CB 0.932 32.621 31.700 -0.019 0.000 0.898 92 R N 0.222 120.728 120.500 0.009 0.000 2.680 92 R HA 0.296 4.635 4.340 -0.002 0.000 0.269 92 R C 0.573 176.863 176.300 -0.018 0.000 1.026 92 R CA -0.557 55.559 56.100 0.027 0.000 0.889 92 R CB -0.488 29.866 30.300 0.090 0.000 1.241 92 R HN 0.471 nan 8.270 nan 0.000 0.463 93 T N -1.052 113.494 114.554 -0.013 0.000 2.821 93 T HA 0.075 4.424 4.350 -0.002 0.000 0.267 93 T C 0.827 175.508 174.700 -0.031 0.000 1.046 93 T CA 0.861 62.942 62.100 -0.033 0.000 1.139 93 T CB -0.044 68.811 68.868 -0.022 0.000 0.871 93 T HN 0.423 nan 8.240 nan 0.000 0.454 94 L N 0.409 121.633 121.223 0.002 0.000 2.549 94 L HA 0.658 4.997 4.340 -0.002 0.000 0.259 94 L C -2.528 174.372 176.870 0.049 0.000 0.934 94 L CA -0.623 54.223 54.840 0.010 0.000 0.865 94 L CB 2.604 44.661 42.059 -0.002 0.000 1.352 94 L HN 0.087 nan 8.230 nan 0.000 0.410 95 D N 4.019 124.459 120.400 0.068 0.000 2.620 95 D HA 0.542 5.181 4.640 -0.002 0.000 0.252 95 D C -1.651 174.703 176.300 0.091 0.000 1.207 95 D CA -0.019 54.040 54.000 0.099 0.000 0.884 95 D CB 1.254 42.139 40.800 0.140 0.000 1.262 95 D HN 0.544 nan 8.370 nan 0.000 0.552 96 L N 3.405 124.685 121.223 0.095 0.000 2.316 96 L HA 0.487 4.826 4.340 -0.002 0.000 0.280 96 L C -0.718 176.228 176.870 0.126 0.000 1.006 96 L CA -0.895 54.002 54.840 0.095 0.000 0.836 96 L CB 1.520 43.627 42.059 0.080 0.000 1.221 96 L HN 0.276 nan 8.230 nan 0.000 0.418 97 D N 3.533 124.018 120.400 0.141 0.000 2.192 97 D HA 0.465 5.104 4.640 -0.002 0.000 0.246 97 D C -0.048 176.363 176.300 0.184 0.000 1.042 97 D CA -0.189 53.926 54.000 0.191 0.000 0.847 97 D CB 2.627 43.557 40.800 0.217 0.000 1.186 97 D HN 0.264 nan 8.370 nan 0.000 0.461 98 I N 3.088 123.784 120.570 0.211 0.000 2.308 98 I HA 0.092 4.260 4.170 -0.002 0.000 0.293 98 I C 1.590 177.852 176.117 0.241 0.000 1.078 98 I CA -0.104 61.323 61.300 0.210 0.000 1.292 98 I CB 0.661 38.785 38.000 0.208 0.000 1.423 98 I HN 0.292 nan 8.210 nan 0.000 0.493 99 M N 5.522 125.248 119.600 0.211 0.000 2.160 99 M HA 0.081 4.560 4.480 -0.002 0.000 0.264 99 M C -0.063 176.370 176.300 0.223 0.000 1.073 99 M CA 1.342 56.763 55.300 0.202 0.000 1.142 99 M CB 0.258 32.924 32.600 0.110 0.000 1.358 99 M HN 0.359 nan 8.290 nan 0.000 0.422 100 L N -1.398 119.964 121.223 0.231 0.000 2.434 100 L HA 0.434 4.773 4.340 -0.002 0.000 0.260 100 L C -1.517 175.510 176.870 0.261 0.000 0.983 100 L CA -0.319 54.660 54.840 0.232 0.000 0.820 100 L CB 1.777 43.948 42.059 0.187 0.000 1.361 100 L HN 0.037 nan 8.230 nan 0.000 0.410 101 F N 1.451 121.454 119.950 0.089 0.000 2.646 101 F HA 0.580 5.106 4.527 -0.002 0.000 0.364 101 F C 0.817 176.638 175.800 0.036 0.000 1.137 101 F CA 0.463 58.490 58.000 0.045 0.000 1.085 101 F CB 1.060 40.085 39.000 0.041 0.000 1.331 101 F HN 0.779 nan 8.300 nan 0.000 0.472 102 G N 4.872 113.558 108.800 -0.189 0.000 2.596 102 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.295 102 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.295 102 G C 0.552 175.480 174.900 0.047 0.000 1.240 102 G CA 0.436 45.486 45.100 -0.083 0.000 0.985 102 G HN 0.597 nan 8.290 nan 0.000 0.555 103 N N 2.115 120.856 118.700 0.069 0.000 2.273 103 N HA 0.144 4.883 4.740 -0.002 0.000 0.231 103 N C 0.035 175.610 175.510 0.108 0.000 1.134 103 N CA 0.163 53.261 53.050 0.080 0.000 0.856 103 N CB 0.270 38.791 38.487 0.056 0.000 1.068 103 N HN 0.555 nan 8.380 nan 0.000 0.510 104 E N 0.640 120.932 120.200 0.152 0.000 2.373 104 E HA 0.122 4.471 4.350 -0.002 0.000 0.267 104 E C -0.131 176.546 176.600 0.128 0.000 1.032 104 E CA -0.025 56.463 56.400 0.147 0.000 0.889 104 E CB 2.092 31.914 29.700 0.204 0.000 0.984 104 E HN -0.173 nan 8.360 nan 0.000 0.425 105 V N 4.980 124.950 119.914 0.092 0.000 2.334 105 V HA 0.342 4.461 4.120 -0.002 0.000 0.281 105 V C 0.057 176.184 176.094 0.054 0.000 1.016 105 V CA -0.431 61.916 62.300 0.079 0.000 0.832 105 V CB 0.607 32.470 31.823 0.066 0.000 0.999 105 V HN 0.457 nan 8.190 nan 0.000 0.439 106 I N 4.730 125.330 120.570 0.050 0.000 2.436 106 I HA 0.495 4.664 4.170 -0.002 0.000 0.289 106 I C -0.467 175.659 176.117 0.015 0.000 1.010 106 I CA -0.460 60.851 61.300 0.019 0.000 1.098 106 I CB 1.918 39.914 38.000 -0.008 0.000 1.266 106 I HN 0.568 nan 8.210 nan 0.000 0.434 107 N N 3.940 122.642 118.700 0.003 0.000 2.750 107 N HA 0.286 5.025 4.740 -0.002 0.000 0.253 107 N C -0.725 174.775 175.510 -0.015 0.000 1.408 107 N CA -0.505 52.543 53.050 -0.003 0.000 0.780 107 N CB 1.480 39.968 38.487 0.002 0.000 1.191 107 N HN 0.682 nan 8.380 nan 0.000 0.511 108 T N -3.398 111.142 114.554 -0.023 0.000 2.910 108 T HA 0.349 4.698 4.350 -0.002 0.000 0.287 108 T C 0.900 175.579 174.700 -0.036 0.000 1.050 108 T CA -0.733 61.350 62.100 -0.028 0.000 1.011 108 T CB 2.080 70.929 68.868 -0.031 0.000 1.195 108 T HN 0.178 nan 8.240 nan 0.000 0.540 109 E N -0.319 119.859 120.200 -0.036 0.000 2.150 109 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 109 E C 2.051 178.626 176.600 -0.043 0.000 0.985 109 E CA 0.756 57.131 56.400 -0.042 0.000 0.814 109 E CB 0.086 29.764 29.700 -0.037 0.000 0.752 109 E HN 0.506 nan 8.360 nan 0.000 0.466 110 R N -0.759 119.720 120.500 -0.036 0.000 2.173 110 R HA 0.120 4.458 4.340 -0.002 0.000 0.208 110 R C 0.004 176.289 176.300 -0.025 0.000 1.035 110 R CA 0.179 56.261 56.100 -0.030 0.000 1.004 110 R CB 0.430 30.714 30.300 -0.027 0.000 0.917 110 R HN 0.006 nan 8.270 nan 0.000 0.462 111 L N 0.500 121.706 121.223 -0.028 0.000 2.476 111 L HA 0.325 4.664 4.340 -0.002 0.000 0.269 111 L C -1.416 175.447 176.870 -0.013 0.000 0.965 111 L CA -0.066 54.764 54.840 -0.017 0.000 0.845 111 L CB 2.502 44.543 42.059 -0.030 0.000 1.259 111 L HN -0.192 nan 8.230 nan 0.000 0.403 112 T N 4.333 118.887 114.554 0.001 0.000 2.809 112 T HA 0.726 5.075 4.350 -0.002 0.000 0.296 112 T C -0.982 173.757 174.700 0.064 0.000 1.015 112 T CA -0.346 61.763 62.100 0.016 0.000 0.954 112 T CB 1.101 69.961 68.868 -0.013 0.000 0.950 112 T HN 0.294 nan 8.240 nan 0.000 0.450 113 V N 6.308 126.272 119.914 0.083 0.000 2.686 113 V HA 0.430 4.549 4.120 -0.002 0.000 0.306 113 V C -2.394 173.782 176.094 0.136 0.000 1.065 113 V CA -2.379 60.001 62.300 0.133 0.000 0.894 113 V CB 2.154 34.061 31.823 0.139 0.000 1.004 113 V HN 0.595 nan 8.190 nan 0.000 0.424 114 P HA 0.046 nan 4.420 nan 0.000 0.268 114 P C -0.271 177.159 177.300 0.217 0.000 1.208 114 P CA -0.005 63.227 63.100 0.222 0.000 0.777 114 P CB 0.178 32.048 31.700 0.284 0.000 0.875 115 H N 1.757 120.915 119.070 0.147 0.000 3.140 115 H HA -0.139 4.416 4.556 -0.002 0.000 0.316 115 H C 1.057 176.450 175.328 0.109 0.000 0.986 115 H CA 0.311 56.447 56.048 0.146 0.000 1.397 115 H CB 0.134 29.951 29.762 0.092 0.000 1.377 115 H HN 0.478 nan 8.280 nan 0.000 0.585 116 Y N 2.255 122.432 120.300 -0.205 0.000 2.384 116 Y HA -0.119 4.430 4.550 -0.001 0.000 0.289 116 Y C 1.061 176.987 175.900 0.044 0.000 1.152 116 Y CA 1.409 59.466 58.100 -0.073 0.000 1.258 116 Y CB -0.033 38.356 38.460 -0.119 0.000 0.979 116 Y HN 0.645 nan 8.280 nan 0.000 0.549 117 D N -0.377 119.699 120.400 -0.540 0.000 2.503 117 D HA 0.046 4.685 4.640 -0.002 0.000 0.218 117 D C 1.838 177.988 176.300 -0.250 0.000 1.183 117 D CA 0.434 54.145 54.000 -0.480 0.000 0.827 117 D CB -0.243 40.035 40.800 -0.870 0.000 1.034 117 D HN 0.475 nan 8.370 nan 0.000 0.510 118 M N -0.727 118.814 119.600 -0.098 0.000 2.202 118 M HA -0.060 4.419 4.480 -0.002 0.000 0.262 118 M C 1.248 177.388 176.300 -0.266 0.000 1.063 118 M CA 1.293 56.444 55.300 -0.248 0.000 1.097 118 M CB -0.334 32.192 32.600 -0.124 0.000 1.382 118 M HN -0.199 nan 8.290 nan 0.000 0.413 119 K N 0.683 120.950 120.400 -0.222 0.000 2.504 119 K HA 0.023 4.342 4.320 -0.002 0.000 0.195 119 K C 0.687 177.219 176.600 -0.114 0.000 1.036 119 K CA 0.619 56.771 56.287 -0.225 0.000 0.984 119 K CB -0.235 32.093 32.500 -0.287 0.000 0.788 119 K HN 0.510 nan 8.250 nan 0.000 0.488 120 N N 0.815 119.426 118.700 -0.149 0.000 2.236 120 N HA 0.028 4.767 4.740 -0.002 0.000 0.196 120 N C -0.429 174.999 175.510 -0.137 0.000 1.114 120 N CA 0.234 53.262 53.050 -0.037 0.000 0.859 120 N CB 0.659 39.092 38.487 -0.091 0.000 0.982 120 N HN 0.064 nan 8.380 nan 0.000 0.493 121 R N -0.049 120.167 120.500 -0.473 0.000 2.320 121 R HA 0.337 4.676 4.340 -0.002 0.000 0.319 121 R C 1.089 176.808 176.300 -0.969 0.000 0.969 121 R CA -0.377 55.255 56.100 -0.780 0.000 0.857 121 R CB 1.158 30.720 30.300 -1.230 0.000 1.160 121 R HN -0.049 nan 8.270 nan 0.000 0.491 122 G N 2.638 110.953 108.800 -0.807 0.000 2.432 122 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 122 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 122 G C 1.069 175.780 174.900 -0.314 0.000 1.135 122 G CA 0.524 45.187 45.100 -0.728 0.000 0.767 122 G HN 0.672 nan 8.290 nan 0.000 0.550 123 F N -0.841 119.011 119.950 -0.163 0.000 2.604 123 F HA 0.359 4.885 4.527 -0.003 0.000 0.298 123 F C 2.239 177.954 175.800 -0.141 0.000 1.131 123 F CA 0.392 58.327 58.000 -0.107 0.000 1.457 123 F CB -0.190 38.755 39.000 -0.092 0.000 1.095 123 F HN 0.072 nan 8.300 nan 0.000 0.574 124 M N -0.028 119.266 119.600 -0.510 0.000 2.556 124 M HA 0.128 4.606 4.480 -0.002 0.000 0.264 124 M C 2.082 178.212 176.300 -0.282 0.000 1.163 124 M CA 0.801 55.901 55.300 -0.333 0.000 1.186 124 M CB -0.159 32.157 32.600 -0.474 0.000 1.321 124 M HN 0.197 nan 8.290 nan 0.000 0.485 125 L N -1.375 119.578 121.223 -0.451 0.000 2.093 125 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 125 L C 2.103 178.758 176.870 -0.359 0.000 1.085 125 L CA 1.473 56.042 54.840 -0.452 0.000 0.755 125 L CB -0.565 41.053 42.059 -0.734 0.000 0.904 125 L HN 0.420 nan 8.230 nan 0.000 0.435 126 W N 0.614 121.753 121.300 -0.268 0.000 2.355 126 W HA -0.099 4.560 4.660 -0.001 0.000 0.309 126 W C -0.214 176.241 176.519 -0.106 0.000 1.206 126 W CA 0.539 57.777 57.345 -0.178 0.000 1.284 126 W CB -1.722 27.554 29.460 -0.305 0.000 1.145 126 W HN 0.102 nan 8.180 nan 0.000 0.502 127 P HA -0.203 nan 4.420 nan 0.000 0.216 127 P C 1.695 179.086 177.300 0.152 0.000 1.150 127 P CA 1.292 64.490 63.100 0.164 0.000 0.837 127 P CB -0.251 31.561 31.700 0.187 0.000 0.786 128 L N -1.347 119.908 121.223 0.053 0.000 2.046 128 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 128 L C 2.208 179.069 176.870 -0.015 0.000 1.077 128 L CA 1.730 56.549 54.840 -0.036 0.000 0.747 128 L CB -1.511 40.459 42.059 -0.149 0.000 0.896 128 L HN -0.146 nan 8.230 nan 0.000 0.432 129 F N 0.649 120.541 119.950 -0.097 0.000 2.171 129 F HA -0.207 4.318 4.527 -0.002 0.000 0.300 129 F C 2.485 178.305 175.800 0.034 0.000 1.090 129 F CA 1.953 59.917 58.000 -0.061 0.000 1.293 129 F CB -0.298 38.668 39.000 -0.057 0.000 1.013 129 F HN 0.385 nan 8.300 nan 0.000 0.486 130 E N 0.638 120.880 120.200 0.069 0.000 2.110 130 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 130 E C 2.107 178.672 176.600 -0.058 0.000 0.988 130 E CA 1.858 58.269 56.400 0.018 0.000 0.804 130 E CB -0.352 29.475 29.700 0.212 0.000 0.745 130 E HN 0.683 nan 8.360 nan 0.000 0.458 131 I N -3.284 117.274 120.570 -0.020 0.000 3.783 131 I HA 0.330 4.499 4.170 -0.002 0.000 0.310 131 I C 0.710 176.795 176.117 -0.053 0.000 1.274 131 I CA 0.208 61.504 61.300 -0.007 0.000 1.294 131 I CB 0.797 38.844 38.000 0.078 0.000 1.051 131 I HN 0.010 nan 8.210 nan 0.000 0.435 132 A N 2.150 124.882 122.820 -0.148 0.000 3.422 132 A HA 0.501 4.820 4.320 -0.002 0.000 0.271 132 A C -2.121 175.317 177.584 -0.242 0.000 1.104 132 A CA -0.677 51.253 52.037 -0.178 0.000 0.899 132 A CB -0.099 18.747 19.000 -0.256 0.000 1.309 132 A HN 0.055 nan 8.150 nan 0.000 0.580 133 P HA -0.102 nan 4.420 nan 0.000 0.220 133 P C 0.536 177.771 177.300 -0.108 0.000 1.148 133 P CA 1.299 64.104 63.100 -0.492 0.000 0.803 133 P CB 0.403 31.694 31.700 -0.682 0.000 0.782 134 E N -0.637 119.504 120.200 -0.099 0.000 2.444 134 E HA 0.107 4.456 4.350 -0.002 0.000 0.191 134 E C 0.557 177.118 176.600 -0.066 0.000 1.041 134 E CA -0.753 55.620 56.400 -0.045 0.000 0.883 134 E CB -0.459 29.219 29.700 -0.038 0.000 1.024 134 E HN 0.187 nan 8.360 nan 0.000 0.470 135 L N 1.487 122.638 121.223 -0.121 0.000 2.525 135 L HA -0.034 4.305 4.340 -0.002 0.000 0.278 135 L C -0.359 176.407 176.870 -0.173 0.000 1.218 135 L CA 0.263 54.983 54.840 -0.199 0.000 0.878 135 L CB 0.618 42.453 42.059 -0.374 0.000 1.127 135 L HN -0.229 nan 8.230 nan 0.000 0.492 136 V N 5.795 125.613 119.914 -0.160 0.000 2.540 136 V HA 0.372 4.491 4.120 -0.002 0.000 0.302 136 V C 0.012 176.042 176.094 -0.106 0.000 1.035 136 V CA -0.707 61.552 62.300 -0.069 0.000 0.873 136 V CB 1.371 33.191 31.823 -0.005 0.000 0.992 136 V HN 0.530 nan 8.190 nan 0.000 0.428 137 F N 4.735 124.665 119.950 -0.032 0.000 2.440 137 F HA 0.290 4.816 4.527 -0.002 0.000 0.323 137 F C -1.002 174.799 175.800 0.001 0.000 1.192 137 F CA -1.330 56.659 58.000 -0.018 0.000 1.252 137 F CB 0.332 39.316 39.000 -0.026 0.000 1.214 137 F HN 0.362 nan 8.300 nan 0.000 0.578 138 P HA -0.173 nan 4.420 nan 0.000 0.219 138 P C 0.524 177.892 177.300 0.112 0.000 1.146 138 P CA 1.446 64.625 63.100 0.132 0.000 0.808 138 P CB -0.084 31.693 31.700 0.128 0.000 0.779 139 D N -2.233 118.243 120.400 0.126 0.000 2.349 139 D HA 0.094 4.733 4.640 -0.002 0.000 0.224 139 D C 1.464 177.800 176.300 0.061 0.000 1.029 139 D CA 0.660 54.701 54.000 0.068 0.000 0.879 139 D CB -0.896 39.920 40.800 0.026 0.000 0.906 139 D HN 0.222 nan 8.370 nan 0.000 0.528 140 G N -0.279 108.574 108.800 0.090 0.000 2.217 140 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.246 140 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.246 140 G C 0.026 174.972 174.900 0.076 0.000 0.990 140 G CA -0.005 45.135 45.100 0.068 0.000 0.627 140 G HN 0.451 nan 8.290 nan 0.000 0.522 141 E N 0.664 120.920 120.200 0.094 0.000 2.373 141 E HA 0.459 4.808 4.350 -0.002 0.000 0.267 141 E C 0.677 177.389 176.600 0.188 0.000 1.032 141 E CA 0.080 56.528 56.400 0.080 0.000 0.889 141 E CB 0.470 30.155 29.700 -0.024 0.000 0.984 141 E HN 0.425 nan 8.360 nan 0.000 0.425 142 M N 3.020 122.682 119.600 0.103 0.000 2.233 142 M HA 0.063 4.541 4.480 -0.002 0.000 0.355 142 M C 0.998 177.362 176.300 0.107 0.000 1.191 142 M CA -0.424 54.928 55.300 0.087 0.000 1.101 142 M CB 1.146 33.757 32.600 0.018 0.000 1.592 142 M HN 0.518 nan 8.290 nan 0.000 0.461 143 L N 3.486 124.772 121.223 0.105 0.000 2.012 143 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 143 L C 2.449 179.258 176.870 -0.102 0.000 1.073 143 L CA 2.114 57.004 54.840 0.084 0.000 0.748 143 L CB -0.624 41.432 42.059 -0.004 0.000 0.891 143 L HN 0.801 nan 8.230 nan 0.000 0.431 144 R N -0.872 119.560 120.500 -0.114 0.000 2.091 144 R HA -0.273 4.066 4.340 -0.002 0.000 0.238 144 R C 2.356 178.355 176.300 -0.500 0.000 1.136 144 R CA 1.908 57.786 56.100 -0.370 0.000 0.959 144 R CB -0.339 29.870 30.300 -0.150 0.000 0.856 144 R HN 0.600 nan 8.270 nan 0.000 0.437 145 Q N 0.866 120.516 119.800 -0.249 0.000 2.079 145 Q HA -0.113 4.226 4.340 -0.002 0.000 0.200 145 Q C 1.919 177.852 176.000 -0.110 0.000 0.974 145 Q CA 1.993 57.705 55.803 -0.150 0.000 0.840 145 Q CB -0.262 28.436 28.738 -0.067 0.000 0.898 145 Q HN 0.544 nan 8.270 nan 0.000 0.430 146 I N -0.038 120.471 120.570 -0.102 0.000 2.163 146 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 146 I C 2.171 178.258 176.117 -0.051 0.000 1.085 146 I CA 1.135 62.392 61.300 -0.072 0.000 1.347 146 I CB -0.283 37.681 38.000 -0.061 0.000 1.044 146 I HN 0.256 nan 8.210 nan 0.000 0.408 147 L N -0.524 120.598 121.223 -0.168 0.000 2.056 147 L HA -0.232 4.107 4.340 -0.002 0.000 0.207 147 L C 2.679 179.548 176.870 -0.001 0.000 1.078 147 L CA 1.274 56.001 54.840 -0.189 0.000 0.749 147 L CB -0.800 40.836 42.059 -0.705 0.000 0.901 147 L HN 0.264 nan 8.230 nan 0.000 0.433 148 H N -0.849 118.125 119.070 -0.159 0.000 2.387 148 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 148 H C 2.365 177.648 175.328 -0.075 0.000 1.090 148 H CA 1.715 57.713 56.048 -0.084 0.000 1.332 148 H CB -0.452 29.269 29.762 -0.068 0.000 1.386 148 H HN 0.194 nan 8.280 nan 0.000 0.516 149 T N 0.443 115.018 114.554 0.034 0.000 2.809 149 T HA -0.026 4.322 4.350 -0.002 0.000 0.260 149 T C 2.003 176.632 174.700 -0.118 0.000 1.039 149 T CA 0.725 62.801 62.100 -0.039 0.000 1.141 149 T CB 0.202 69.038 68.868 -0.053 0.000 0.869 149 T HN 0.260 nan 8.240 nan 0.000 0.437 150 R N 0.895 121.272 120.500 -0.205 0.000 2.240 150 R HA 0.327 4.666 4.340 -0.002 0.000 0.203 150 R C 1.326 177.366 176.300 -0.434 0.000 1.011 150 R CA 0.635 56.474 56.100 -0.435 0.000 1.007 150 R CB -0.444 29.347 30.300 -0.848 0.000 0.911 150 R HN 0.378 nan 8.270 nan 0.000 0.468 151 A N 1.297 123.989 122.820 -0.213 0.000 2.739 151 A HA -0.208 4.111 4.320 -0.002 0.000 0.296 151 A C -0.211 177.347 177.584 -0.044 0.000 1.488 151 A CA 0.358 52.349 52.037 -0.078 0.000 0.746 151 A CB -2.582 16.367 19.000 -0.084 0.000 1.047 151 A HN 0.249 nan 8.150 nan 0.000 0.477 152 F N 1.353 121.353 119.950 0.084 0.000 2.529 152 F HA 0.233 4.758 4.527 -0.002 0.000 0.365 152 F C 1.221 177.205 175.800 0.307 0.000 1.102 152 F CA 0.339 58.434 58.000 0.158 0.000 1.271 152 F CB 0.431 39.506 39.000 0.125 0.000 1.120 152 F HN 0.390 nan 8.300 nan 0.000 0.579 153 D N 3.089 123.721 120.400 0.387 0.000 2.400 153 D HA 0.021 4.660 4.640 -0.002 0.000 0.238 153 D C 0.104 176.500 176.300 0.160 0.000 1.157 153 D CA 0.149 54.283 54.000 0.224 0.000 0.889 153 D CB 0.728 41.607 40.800 0.132 0.000 1.199 153 D HN 0.415 nan 8.370 nan 0.000 0.436 154 K N 0.932 121.257 120.400 -0.125 0.000 2.168 154 K HA 0.334 4.653 4.320 -0.002 0.000 0.258 154 K C 0.044 176.437 176.600 -0.346 0.000 1.010 154 K CA -0.439 55.501 56.287 -0.579 0.000 0.929 154 K CB 0.816 33.001 32.500 -0.526 0.000 0.998 154 K HN 0.228 nan 8.250 nan 0.000 0.479 155 L N 1.965 122.935 121.223 -0.422 0.000 2.360 155 L HA 0.271 4.610 4.340 -0.002 0.000 0.271 155 L C 0.403 177.325 176.870 0.086 0.000 1.057 155 L CA -1.041 53.746 54.840 -0.087 0.000 0.803 155 L CB 0.813 42.813 42.059 -0.098 0.000 1.207 155 L HN 0.548 nan 8.230 nan 0.000 0.445 156 N N 1.365 120.151 118.700 0.142 0.000 2.483 156 N HA 0.283 5.022 4.740 -0.002 0.000 0.269 156 N C -0.588 175.057 175.510 0.225 0.000 1.209 156 N CA -0.418 52.714 53.050 0.136 0.000 0.969 156 N CB 1.273 39.807 38.487 0.078 0.000 1.173 156 N HN 0.444 nan 8.380 nan 0.000 0.475 157 K N 0.181 120.654 120.400 0.121 0.000 2.098 157 K HA 0.198 4.516 4.320 -0.002 0.000 0.258 157 K C 0.286 176.974 176.600 0.147 0.000 0.973 157 K CA -0.676 55.663 56.287 0.086 0.000 0.898 157 K CB 1.667 34.150 32.500 -0.028 0.000 1.057 157 K HN 0.468 nan 8.250 nan 0.000 0.447 158 W N 0.000 121.322 121.300 0.037 0.000 2.388 158 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 158 W CA 0.000 57.384 57.345 0.065 0.000 1.226 158 W CB 0.000 29.528 29.460 0.113 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535