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 3ill_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLAIML 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 0.000 174.457 174.700 -0.405 0.000 1.109 1 T CA 0.000 61.901 62.100 -0.332 0.000 1.349 1 T CB 0.000 68.536 68.868 -0.554 0.000 0.612 2 V N 2.403 122.085 119.914 -0.387 0.000 2.385 2 V HA 0.725 4.822 4.120 -0.039 0.000 0.269 2 V C 0.548 176.311 176.094 -0.553 0.000 1.043 2 V CA -0.462 61.561 62.300 -0.462 0.000 0.906 2 V CB 0.907 32.474 31.823 -0.427 0.000 0.995 2 V HN 1.111 nan 8.190 nan 0.000 0.467 3 A N 5.104 127.598 122.820 -0.544 0.000 2.312 3 A HA 0.806 5.103 4.320 -0.039 0.000 0.326 3 A C -1.224 176.115 177.584 -0.408 0.000 1.172 3 A CA -0.420 51.401 52.037 -0.361 0.000 0.821 3 A CB 0.591 19.495 19.000 -0.160 0.000 1.166 3 A HN 0.715 nan 8.150 nan 0.000 0.493 4 Y N 1.336 121.615 120.300 -0.035 0.000 2.328 4 Y HA 0.546 5.071 4.550 -0.041 0.000 0.337 4 Y C -0.072 175.839 175.900 0.018 0.000 0.966 4 Y CA -0.195 57.891 58.100 -0.023 0.000 1.136 4 Y CB 1.541 39.972 38.460 -0.049 0.000 1.170 4 Y HN 0.479 nan 8.280 nan 0.000 0.470 5 I N 3.237 123.892 120.570 0.142 0.000 2.433 5 I HA 0.608 4.755 4.170 -0.039 0.000 0.292 5 I C -0.282 175.895 176.117 0.101 0.000 1.001 5 I CA -0.919 60.446 61.300 0.109 0.000 1.119 5 I CB 1.663 39.707 38.000 0.072 0.000 1.289 5 I HN 0.664 nan 8.210 nan 0.000 0.438 6 A N 7.709 130.578 122.820 0.080 0.000 2.289 6 A HA 0.718 5.014 4.320 -0.039 0.000 0.298 6 A C -0.429 177.188 177.584 0.055 0.000 1.208 6 A CA -0.347 51.727 52.037 0.063 0.000 0.845 6 A CB 0.233 19.245 19.000 0.020 0.000 1.125 6 A HN 0.672 nan 8.150 nan 0.000 0.517 7 I N 2.341 122.937 120.570 0.045 0.000 2.336 7 I HA 0.532 4.678 4.170 -0.039 0.000 0.292 7 I C 0.751 176.862 176.117 -0.009 0.000 0.991 7 I CA -0.126 61.174 61.300 -0.000 0.000 1.227 7 I CB 1.988 39.955 38.000 -0.054 0.000 1.366 7 I HN 0.701 nan 8.210 nan 0.000 0.466 8 G N 3.315 112.109 108.800 -0.010 0.000 2.617 8 G HA2 0.562 4.499 3.960 -0.039 0.000 0.306 8 G HA3 0.562 4.499 3.960 -0.039 0.000 0.306 8 G C -1.456 173.442 174.900 -0.002 0.000 1.360 8 G CA -0.368 44.730 45.100 -0.004 0.000 0.983 8 G HN 0.489 nan 8.290 nan 0.000 0.496 9 S N -0.199 115.504 115.700 0.006 0.000 2.548 9 S HA 0.522 4.968 4.470 -0.039 0.000 0.286 9 S C 0.177 174.834 174.600 0.094 0.000 1.098 9 S CA -0.731 57.472 58.200 0.006 0.000 0.930 9 S CB 1.402 64.535 63.200 -0.111 0.000 1.070 9 S HN 0.748 nan 8.310 nan 0.000 0.480 10 N N 3.193 121.922 118.700 0.048 0.000 2.200 10 N HA 0.254 4.971 4.740 -0.039 0.000 0.224 10 N C -0.301 175.153 175.510 -0.093 0.000 1.179 10 N CA -0.340 52.653 53.050 -0.096 0.000 0.877 10 N CB -0.174 38.231 38.487 -0.136 0.000 1.072 10 N HN 0.445 nan 8.380 nan 0.000 0.519 11 L N 0.479 121.678 121.223 -0.040 0.000 2.461 11 L HA 0.227 4.543 4.340 -0.039 0.000 0.272 11 L C 1.574 178.450 176.870 0.011 0.000 1.197 11 L CA -0.276 54.550 54.840 -0.022 0.000 0.836 11 L CB 0.588 42.635 42.059 -0.020 0.000 1.105 11 L HN 0.242 nan 8.230 nan 0.000 0.477 12 A N 2.083 124.908 122.820 0.010 0.000 1.940 12 A HA -0.137 4.159 4.320 -0.039 0.000 0.219 12 A C 1.423 179.062 177.584 0.092 0.000 1.176 12 A CA 1.768 53.826 52.037 0.035 0.000 0.631 12 A CB -0.140 18.867 19.000 0.011 0.000 0.814 12 A HN 0.588 nan 8.150 nan 0.000 0.446 13 S N -0.432 115.313 115.700 0.074 0.000 2.130 13 S HA 0.443 4.889 4.470 -0.039 0.000 0.165 13 S C -1.958 172.674 174.600 0.054 0.000 1.677 13 S CA -1.004 57.254 58.200 0.097 0.000 1.227 13 S CB 1.052 64.291 63.200 0.064 0.000 1.115 13 S HN 0.314 nan 8.310 nan 0.000 0.452 14 P HA 0.126 nan 4.420 nan 0.000 0.251 14 P C 1.398 178.606 177.300 -0.152 0.000 1.223 14 P CA 0.020 63.062 63.100 -0.096 0.000 0.796 14 P CB 0.198 31.773 31.700 -0.208 0.000 1.068 15 L N 0.311 121.479 121.223 -0.091 0.000 2.083 15 L HA -0.161 4.155 4.340 -0.039 0.000 0.209 15 L C 2.837 179.683 176.870 -0.039 0.000 1.083 15 L CA 1.721 56.513 54.840 -0.081 0.000 0.752 15 L CB -0.838 41.251 42.059 0.049 0.000 0.899 15 L HN 0.071 nan 8.230 nan 0.000 0.433 16 E N 0.053 120.245 120.200 -0.014 0.000 2.051 16 E HA -0.305 4.022 4.350 -0.039 0.000 0.192 16 E C 2.211 178.796 176.600 -0.025 0.000 0.991 16 E CA 1.385 57.782 56.400 -0.005 0.000 0.799 16 E CB -0.039 29.664 29.700 0.004 0.000 0.748 16 E HN 0.441 nan 8.360 nan 0.000 0.449 17 Q N 0.214 119.987 119.800 -0.045 0.000 2.050 17 Q HA -0.156 4.160 4.340 -0.039 0.000 0.202 17 Q C 2.224 178.177 176.000 -0.077 0.000 0.980 17 Q CA 1.845 57.616 55.803 -0.054 0.000 0.840 17 Q CB 0.089 28.791 28.738 -0.060 0.000 0.898 17 Q HN 0.265 nan 8.270 nan 0.000 0.424 18 V N 1.877 121.709 119.914 -0.137 0.000 2.358 18 V HA -0.239 3.857 4.120 -0.039 0.000 0.246 18 V C 2.020 178.060 176.094 -0.090 0.000 1.047 18 V CA 1.812 63.996 62.300 -0.194 0.000 1.035 18 V CB -0.659 30.899 31.823 -0.442 0.000 0.658 18 V HN 0.437 nan 8.190 nan 0.000 0.452 19 N N 0.556 119.238 118.700 -0.031 0.000 2.188 19 N HA -0.105 4.611 4.740 -0.039 0.000 0.184 19 N C 1.904 177.425 175.510 0.018 0.000 1.018 19 N CA 1.575 54.646 53.050 0.034 0.000 0.858 19 N CB -0.325 38.196 38.487 0.056 0.000 0.989 19 N HN 0.497 nan 8.380 nan 0.000 0.426 20 A N 1.103 123.923 122.820 0.000 0.000 1.902 20 A HA 0.043 4.340 4.320 -0.039 0.000 0.217 20 A C 2.378 179.964 177.584 0.003 0.000 1.181 20 A CA 1.780 53.818 52.037 0.003 0.000 0.623 20 A CB -0.681 18.318 19.000 -0.002 0.000 0.818 20 A HN 0.309 nan 8.150 nan 0.000 0.443 21 A N -0.355 122.459 122.820 -0.009 0.000 1.930 21 A HA 0.010 4.306 4.320 -0.039 0.000 0.217 21 A C 2.156 179.745 177.584 0.009 0.000 1.175 21 A CA 1.389 53.423 52.037 -0.004 0.000 0.627 21 A CB -0.537 18.449 19.000 -0.024 0.000 0.815 21 A HN 0.466 nan 8.150 nan 0.000 0.443 22 L N -0.495 120.736 121.223 0.015 0.000 2.056 22 L HA -0.187 4.129 4.340 -0.039 0.000 0.207 22 L C 2.665 179.554 176.870 0.031 0.000 1.078 22 L CA 1.845 56.706 54.840 0.035 0.000 0.749 22 L CB -0.406 41.694 42.059 0.068 0.000 0.901 22 L HN 0.449 nan 8.230 nan 0.000 0.433 23 K N 0.644 121.061 120.400 0.028 0.000 2.057 23 K HA -0.212 4.085 4.320 -0.039 0.000 0.207 23 K C 2.070 178.682 176.600 0.020 0.000 1.049 23 K CA 1.534 57.835 56.287 0.023 0.000 0.931 23 K CB -0.075 32.437 32.500 0.020 0.000 0.714 23 K HN 0.274 nan 8.250 nan 0.000 0.440 24 A N 1.534 124.366 122.820 0.020 0.000 1.933 24 A HA -0.103 4.193 4.320 -0.039 0.000 0.218 24 A C 2.188 179.785 177.584 0.021 0.000 1.175 24 A CA 1.118 53.170 52.037 0.024 0.000 0.628 24 A CB -0.500 18.517 19.000 0.028 0.000 0.814 24 A HN 0.329 nan 8.150 nan 0.000 0.444 25 L N -0.738 120.496 121.223 0.020 0.000 2.046 25 L HA -0.151 4.166 4.340 -0.039 0.000 0.208 25 L C 2.793 179.661 176.870 -0.003 0.000 1.077 25 L CA 1.148 55.994 54.840 0.011 0.000 0.747 25 L CB -0.719 41.348 42.059 0.013 0.000 0.896 25 L HN 0.496 nan 8.230 nan 0.000 0.432 26 G N -0.858 107.948 108.800 0.011 0.000 2.443 26 G HA2 -0.222 3.715 3.960 -0.039 0.000 0.219 26 G HA3 -0.222 3.715 3.960 -0.039 0.000 0.219 26 G C 1.048 175.952 174.900 0.007 0.000 1.131 26 G CA 0.620 45.731 45.100 0.020 0.000 0.775 26 G HN 0.297 nan 8.290 nan 0.000 0.547 27 D N 0.264 120.664 120.400 -0.000 0.000 2.363 27 D HA 0.065 4.681 4.640 -0.039 0.000 0.220 27 D C 1.185 177.460 176.300 -0.042 0.000 0.994 27 D CA -0.107 53.889 54.000 -0.007 0.000 0.890 27 D CB 0.122 40.927 40.800 0.009 0.000 0.906 27 D HN 0.288 nan 8.370 nan 0.000 0.530 28 I N 2.426 122.946 120.570 -0.083 0.000 2.683 28 I HA -0.013 4.134 4.170 -0.039 0.000 0.286 28 I C -1.918 174.075 176.117 -0.206 0.000 1.175 28 I CA -1.463 59.696 61.300 -0.235 0.000 1.429 28 I CB 0.311 38.155 38.000 -0.260 0.000 1.371 28 I HN -0.274 nan 8.210 nan 0.000 0.569 29 P HA -0.028 nan 4.420 nan 0.000 0.266 29 P C -0.224 177.021 177.300 -0.091 0.000 1.195 29 P CA 0.124 63.151 63.100 -0.122 0.000 0.768 29 P CB 0.257 31.906 31.700 -0.086 0.000 0.838 30 E N -1.251 118.931 120.200 -0.030 0.000 2.660 30 E HA -0.175 4.151 4.350 -0.039 0.000 0.260 30 E C -0.545 176.050 176.600 -0.009 0.000 1.122 30 E CA 0.653 57.050 56.400 -0.004 0.000 0.755 30 E CB -1.857 27.844 29.700 0.001 0.000 1.345 30 E HN 0.386 nan 8.360 nan 0.000 0.421 31 S N -0.228 115.466 115.700 -0.011 0.000 2.564 31 S HA 0.598 5.044 4.470 -0.039 0.000 0.274 31 S C -0.709 173.906 174.600 0.025 0.000 1.124 31 S CA -0.928 57.240 58.200 -0.052 0.000 0.869 31 S CB 1.917 65.062 63.200 -0.091 0.000 1.105 31 S HN 0.389 nan 8.310 nan 0.000 0.472 32 H N -0.433 118.599 119.070 -0.063 0.000 3.042 32 H HA 0.511 5.044 4.556 -0.038 0.000 0.346 32 H C -1.561 173.733 175.328 -0.057 0.000 1.294 32 H CA -0.950 55.066 56.048 -0.053 0.000 1.141 32 H CB 0.395 30.130 29.762 -0.045 0.000 1.872 32 H HN 0.499 nan 8.280 nan 0.000 0.541 33 I N 2.499 123.103 120.570 0.056 0.000 2.496 33 I HA -0.058 4.088 4.170 -0.039 0.000 0.285 33 I C 1.306 177.458 176.117 0.058 0.000 1.080 33 I CA -0.146 61.155 61.300 0.002 0.000 1.404 33 I CB 0.965 38.983 38.000 0.030 0.000 1.403 33 I HN 0.466 nan 8.210 nan 0.000 0.539 34 L N 4.079 125.282 121.223 -0.033 0.000 2.189 34 L HA 0.142 4.459 4.340 -0.039 0.000 0.199 34 L C 0.982 177.860 176.870 0.014 0.000 1.074 34 L CA 0.914 55.756 54.840 0.002 0.000 0.783 34 L CB -0.018 41.996 42.059 -0.075 0.000 0.955 34 L HN 0.638 nan 8.230 nan 0.000 0.460 35 T N -1.329 113.228 114.554 0.004 0.000 2.802 35 T HA 0.561 4.888 4.350 -0.039 0.000 0.311 35 T C -1.671 173.059 174.700 0.049 0.000 1.405 35 T CA -0.412 61.705 62.100 0.028 0.000 1.016 35 T CB 1.799 70.687 68.868 0.033 0.000 1.352 35 T HN -0.248 nan 8.240 nan 0.000 0.498 36 V N 2.948 122.899 119.914 0.061 0.000 2.789 36 V HA 0.651 4.748 4.120 -0.039 0.000 0.311 36 V C 0.556 176.713 176.094 0.104 0.000 1.073 36 V CA -0.834 61.526 62.300 0.100 0.000 0.921 36 V CB 1.996 33.886 31.823 0.112 0.000 1.009 36 V HN 1.119 nan 8.190 nan 0.000 0.426 37 S N 3.133 118.934 115.700 0.168 0.000 2.617 37 S HA 0.356 4.803 4.470 -0.039 0.000 0.259 37 S C 0.415 175.092 174.600 0.129 0.000 1.301 37 S CA -0.416 57.901 58.200 0.195 0.000 0.984 37 S CB 0.750 64.143 63.200 0.323 0.000 0.954 37 S HN 0.702 nan 8.310 nan 0.000 0.572 38 S N 0.764 116.504 115.700 0.066 0.000 2.576 38 S HA 0.323 4.769 4.470 -0.039 0.000 0.272 38 S C -0.370 174.202 174.600 -0.047 0.000 1.352 38 S CA -0.193 57.903 58.200 -0.174 0.000 1.021 38 S CB -0.342 62.643 63.200 -0.359 0.000 0.887 38 S HN 0.482 nan 8.310 nan 0.000 0.542 39 F N 1.366 121.178 119.950 -0.230 0.000 2.396 39 F HA 0.440 4.944 4.527 -0.039 0.000 0.343 39 F C 0.094 175.781 175.800 -0.188 0.000 1.104 39 F CA -1.319 56.599 58.000 -0.137 0.000 1.161 39 F CB -0.153 38.754 39.000 -0.154 0.000 1.146 39 F HN 0.414 nan 8.300 nan 0.000 0.522 40 Y N 1.201 121.729 120.300 0.379 0.000 2.509 40 Y HA 0.546 5.072 4.550 -0.040 0.000 0.341 40 Y C 0.146 176.318 175.900 0.453 0.000 1.038 40 Y CA -1.147 57.166 58.100 0.353 0.000 1.089 40 Y CB 1.902 40.513 38.460 0.252 0.000 1.241 40 Y HN 0.441 nan 8.280 nan 0.000 0.468 41 R N 1.619 122.461 120.500 0.570 0.000 2.393 41 R HA 0.612 4.928 4.340 -0.039 0.000 0.315 41 R C -1.388 175.094 176.300 0.303 0.000 0.952 41 R CA -0.393 56.001 56.100 0.490 0.000 0.842 41 R CB 0.981 31.393 30.300 0.187 0.000 1.163 41 R HN 0.865 nan 8.270 nan 0.000 0.450 42 T N 1.631 116.358 114.554 0.288 0.000 2.906 42 T HA 0.519 4.845 4.350 -0.039 0.000 0.295 42 T C -2.816 171.999 174.700 0.192 0.000 1.061 42 T CA -2.543 59.675 62.100 0.196 0.000 1.000 42 T CB 2.035 70.987 68.868 0.141 0.000 1.103 42 T HN 0.342 nan 8.240 nan 0.000 0.486 43 P HA 0.204 nan 4.420 nan 0.000 0.265 43 P C -2.380 175.035 177.300 0.192 0.000 1.193 43 P CA -0.940 62.226 63.100 0.110 0.000 0.765 43 P CB -0.456 31.291 31.700 0.078 0.000 0.823 44 P HA -0.003 nan 4.420 nan 0.000 0.265 44 P C -0.435 176.992 177.300 0.211 0.000 1.193 44 P CA -0.061 63.094 63.100 0.093 0.000 0.765 44 P CB 0.225 31.836 31.700 -0.149 0.000 0.823 45 L N 0.923 122.358 121.223 0.354 0.000 2.499 45 L HA 0.544 4.860 4.340 -0.039 0.000 0.273 45 L C 1.079 178.013 176.870 0.108 0.000 1.195 45 L CA 0.637 55.576 54.840 0.165 0.000 0.882 45 L CB -1.305 40.825 42.059 0.120 0.000 1.133 45 L HN 0.853 nan 8.230 nan 0.000 0.483 46 G N 2.947 111.792 108.800 0.075 0.000 2.498 46 G HA2 -0.206 3.731 3.960 -0.039 0.000 0.245 46 G HA3 -0.206 3.731 3.960 -0.039 0.000 0.245 46 G C -2.309 172.615 174.900 0.040 0.000 1.204 46 G CA -0.375 44.757 45.100 0.054 0.000 0.933 46 G HN 0.859 nan 8.290 nan 0.000 0.574 47 P HA 0.213 nan 4.420 nan 0.000 0.264 47 P C 0.432 177.735 177.300 0.006 0.000 1.183 47 P CA 0.318 63.427 63.100 0.015 0.000 0.763 47 P CB 0.424 32.130 31.700 0.011 0.000 0.807 48 Q N 1.404 121.205 119.800 0.001 0.000 2.322 48 Q HA -0.050 4.267 4.340 -0.039 0.000 0.203 48 Q C 0.816 176.803 176.000 -0.021 0.000 0.923 48 Q CA 0.399 56.197 55.803 -0.008 0.000 0.949 48 Q CB -0.011 28.725 28.738 -0.003 0.000 1.039 48 Q HN 0.524 nan 8.270 nan 0.000 0.496 49 D N 0.444 120.831 120.400 -0.020 0.000 2.219 49 D HA -0.117 4.500 4.640 -0.039 0.000 0.205 49 D C 0.449 176.726 176.300 -0.040 0.000 0.970 49 D CA 0.656 54.641 54.000 -0.025 0.000 0.851 49 D CB 0.445 41.234 40.800 -0.018 0.000 0.943 49 D HN 0.020 nan 8.370 nan 0.000 0.488 50 Q N 0.257 120.025 119.800 -0.054 0.000 2.354 50 Q HA 0.291 4.607 4.340 -0.039 0.000 0.244 50 Q C -2.284 173.651 176.000 -0.108 0.000 0.969 50 Q CA -1.648 54.103 55.803 -0.088 0.000 0.885 50 Q CB 0.959 29.626 28.738 -0.118 0.000 1.241 50 Q HN 0.022 nan 8.270 nan 0.000 0.461 51 P HA -0.015 nan 4.420 nan 0.000 0.270 51 P C -0.968 176.243 177.300 -0.149 0.000 1.227 51 P CA -0.079 62.963 63.100 -0.098 0.000 0.788 51 P CB 0.461 32.124 31.700 -0.063 0.000 0.926 52 D N -0.009 120.353 120.400 -0.064 0.000 2.368 52 D HA 0.046 4.662 4.640 -0.039 0.000 0.240 52 D C -0.117 176.201 176.300 0.030 0.000 1.169 52 D CA 0.532 54.527 54.000 -0.009 0.000 0.906 52 D CB -0.031 40.790 40.800 0.035 0.000 1.187 52 D HN 0.258 nan 8.370 nan 0.000 0.435 53 Y N 0.267 120.648 120.300 0.135 0.000 2.309 53 Y HA 0.256 4.783 4.550 -0.038 0.000 0.327 53 Y C 0.588 176.616 175.900 0.214 0.000 1.172 53 Y CA -0.424 57.733 58.100 0.094 0.000 1.280 53 Y CB 0.757 39.188 38.460 -0.048 0.000 1.234 53 Y HN 0.163 nan 8.280 nan 0.000 0.512 54 L N 4.971 126.298 121.223 0.173 0.000 2.275 54 L HA 0.456 4.773 4.340 -0.039 0.000 0.288 54 L C -0.991 175.859 176.870 -0.035 0.000 1.046 54 L CA -0.325 54.438 54.840 -0.129 0.000 0.805 54 L CB 0.297 41.877 42.059 -0.799 0.000 1.193 54 L HN 0.686 nan 8.230 nan 0.000 0.426 55 N N 4.570 123.327 118.700 0.095 0.000 2.284 55 N HA 0.792 5.508 4.740 -0.039 0.000 0.300 55 N C -1.266 174.376 175.510 0.218 0.000 1.047 55 N CA -0.471 52.674 53.050 0.159 0.000 0.821 55 N CB 2.263 40.916 38.487 0.276 0.000 1.337 55 N HN 0.672 nan 8.380 nan 0.000 0.482 56 A N 0.489 123.405 122.820 0.160 0.000 2.609 56 A HA 0.844 5.141 4.320 -0.039 0.000 0.291 56 A C -1.552 176.146 177.584 0.191 0.000 1.096 56 A CA -0.675 51.512 52.037 0.250 0.000 0.684 56 A CB 1.464 20.599 19.000 0.226 0.000 1.282 56 A HN 0.644 nan 8.150 nan 0.000 0.412 57 A N 0.149 123.102 122.820 0.222 0.000 2.337 57 A HA 0.763 5.059 4.320 -0.039 0.000 0.329 57 A C -0.928 176.761 177.584 0.176 0.000 1.146 57 A CA -0.519 51.624 52.037 0.177 0.000 0.800 57 A CB 1.233 20.334 19.000 0.169 0.000 1.220 57 A HN 1.494 nan 8.150 nan 0.000 0.472 58 V N 1.197 121.201 119.914 0.149 0.000 2.588 58 V HA 0.654 4.750 4.120 -0.039 0.000 0.304 58 V C 0.385 176.509 176.094 0.050 0.000 1.042 58 V CA -0.476 61.883 62.300 0.099 0.000 0.877 58 V CB 1.599 33.456 31.823 0.058 0.000 0.996 58 V HN 1.214 nan 8.190 nan 0.000 0.425 59 A N 5.081 127.889 122.820 -0.021 0.000 2.269 59 A HA 0.754 5.050 4.320 -0.039 0.000 0.302 59 A C -0.842 176.586 177.584 -0.261 0.000 1.266 59 A CA -0.200 51.670 52.037 -0.278 0.000 0.894 59 A CB 0.271 19.148 19.000 -0.205 0.000 1.147 59 A HN 0.798 nan 8.150 nan 0.000 0.537 60 L N 2.354 123.378 121.223 -0.333 0.000 2.319 60 L HA 0.523 4.840 4.340 -0.039 0.000 0.281 60 L C -0.040 176.607 176.870 -0.371 0.000 1.005 60 L CA -0.410 54.261 54.840 -0.282 0.000 0.828 60 L CB 1.598 43.549 42.059 -0.180 0.000 1.227 60 L HN 0.747 nan 8.230 nan 0.000 0.415 61 E N 3.092 123.011 120.200 -0.470 0.000 2.290 61 E HA 0.442 4.769 4.350 -0.039 0.000 0.277 61 E C -0.889 175.486 176.600 -0.375 0.000 1.035 61 E CA 0.278 56.389 56.400 -0.481 0.000 0.873 61 E CB 0.847 30.147 29.700 -0.666 0.000 1.029 61 E HN 0.595 nan 8.360 nan 0.000 0.419 62 T N 2.248 116.644 114.554 -0.264 0.000 2.923 62 T HA 0.383 4.710 4.350 -0.039 0.000 0.311 62 T C -0.154 174.495 174.700 -0.086 0.000 1.183 62 T CA -0.070 61.941 62.100 -0.148 0.000 1.020 62 T CB 0.790 69.605 68.868 -0.088 0.000 1.165 62 T HN 0.413 nan 8.240 nan 0.000 0.482 63 S N 3.139 118.829 115.700 -0.017 0.000 2.593 63 S HA 0.403 4.850 4.470 -0.039 0.000 0.236 63 S C 0.559 175.206 174.600 0.078 0.000 0.991 63 S CA -0.526 57.689 58.200 0.025 0.000 0.963 63 S CB -0.382 62.828 63.200 0.017 0.000 0.865 63 S HN 0.597 nan 8.310 nan 0.000 0.488 64 L N 2.096 123.381 121.223 0.102 0.000 2.464 64 L HA 0.533 4.850 4.340 -0.039 0.000 0.264 64 L C 0.987 177.986 176.870 0.215 0.000 1.199 64 L CA -0.541 54.379 54.840 0.133 0.000 0.818 64 L CB 0.292 42.425 42.059 0.124 0.000 1.102 64 L HN 0.314 nan 8.230 nan 0.000 0.473 65 A N 2.978 125.864 122.820 0.110 0.000 2.386 65 A HA 0.299 4.595 4.320 -0.039 0.000 0.248 65 A C -1.656 175.828 177.584 -0.168 0.000 1.082 65 A CA -1.093 50.948 52.037 0.007 0.000 0.789 65 A CB -0.049 18.936 19.000 -0.025 0.000 1.025 65 A HN 0.597 nan 8.150 nan 0.000 0.490 66 P HA -0.220 nan 4.420 nan 0.000 0.216 66 P C 1.336 178.461 177.300 -0.292 0.000 1.153 66 P CA 1.773 64.366 63.100 -0.845 0.000 0.858 66 P CB 0.061 31.174 31.700 -0.979 0.000 0.789 67 E N 0.726 120.810 120.200 -0.193 0.000 2.150 67 E HA -0.209 4.117 4.350 -0.039 0.000 0.193 67 E C 1.629 178.208 176.600 -0.034 0.000 0.985 67 E CA 1.351 57.696 56.400 -0.092 0.000 0.814 67 E CB -0.956 28.700 29.700 -0.074 0.000 0.752 67 E HN 0.348 nan 8.360 nan 0.000 0.466 68 E N 0.626 120.821 120.200 -0.008 0.000 2.072 68 E HA -0.117 4.209 4.350 -0.039 0.000 0.191 68 E C 2.174 178.873 176.600 0.165 0.000 0.985 68 E CA 0.854 57.296 56.400 0.070 0.000 0.801 68 E CB -0.164 29.593 29.700 0.096 0.000 0.750 68 E HN 0.126 nan 8.360 nan 0.000 0.452 69 L N 1.188 122.489 121.223 0.131 0.000 2.046 69 L HA -0.160 4.157 4.340 -0.039 0.000 0.208 69 L C 2.186 179.140 176.870 0.140 0.000 1.077 69 L CA 1.345 56.288 54.840 0.172 0.000 0.747 69 L CB -0.521 41.655 42.059 0.195 0.000 0.896 69 L HN 0.143 nan 8.230 nan 0.000 0.432 70 L N 0.116 121.378 121.223 0.066 0.000 2.042 70 L HA -0.235 4.082 4.340 -0.039 0.000 0.210 70 L C 2.224 179.114 176.870 0.032 0.000 1.076 70 L CA 1.764 56.631 54.840 0.046 0.000 0.749 70 L CB -1.108 40.956 42.059 0.008 0.000 0.893 70 L HN 0.378 nan 8.230 nan 0.000 0.432 71 N N -0.737 117.963 118.700 -0.000 0.000 2.094 71 N HA -0.219 4.497 4.740 -0.039 0.000 0.191 71 N C 1.877 177.315 175.510 -0.119 0.000 1.023 71 N CA 1.789 54.789 53.050 -0.083 0.000 0.857 71 N CB -0.521 37.871 38.487 -0.158 0.000 1.013 71 N HN 0.573 nan 8.380 nan 0.000 0.426 72 H N -0.122 118.960 119.070 0.019 0.000 2.372 72 H HA 0.007 4.538 4.556 -0.042 0.000 0.301 72 H C 2.067 177.409 175.328 0.023 0.000 1.065 72 H CA 1.815 57.876 56.048 0.021 0.000 1.364 72 H CB -0.281 29.496 29.762 0.025 0.000 1.406 72 H HN 0.423 nan 8.280 nan 0.000 0.521 73 T N -0.546 114.095 114.554 0.145 0.000 2.746 73 T HA -0.157 4.170 4.350 -0.039 0.000 0.267 73 T C 1.933 176.670 174.700 0.062 0.000 1.039 73 T CA 1.087 63.244 62.100 0.095 0.000 1.142 73 T CB -0.214 68.708 68.868 0.090 0.000 0.866 73 T HN 0.320 nan 8.240 nan 0.000 0.444 74 Q N 0.621 120.447 119.800 0.044 0.000 2.084 74 Q HA -0.104 4.212 4.340 -0.039 0.000 0.202 74 Q C 2.627 178.636 176.000 0.015 0.000 0.978 74 Q CA 1.533 57.350 55.803 0.025 0.000 0.844 74 Q CB -0.253 28.491 28.738 0.010 0.000 0.898 74 Q HN 0.600 nan 8.270 nan 0.000 0.426 75 R N 0.858 121.361 120.500 0.004 0.000 2.083 75 R HA -0.165 4.152 4.340 -0.039 0.000 0.237 75 R C 2.101 178.415 176.300 0.022 0.000 1.137 75 R CA 1.400 57.501 56.100 0.001 0.000 0.951 75 R CB -0.265 30.024 30.300 -0.018 0.000 0.851 75 R HN 0.230 nan 8.270 nan 0.000 0.434 76 I N 0.925 121.521 120.570 0.042 0.000 2.226 76 I HA -0.238 3.908 4.170 -0.039 0.000 0.245 76 I C 2.215 178.346 176.117 0.023 0.000 1.100 76 I CA 1.452 62.775 61.300 0.039 0.000 1.374 76 I CB -0.310 37.719 38.000 0.049 0.000 1.057 76 I HN 0.318 nan 8.210 nan 0.000 0.413 77 E N 0.740 120.955 120.200 0.024 0.000 2.085 77 E HA -0.223 4.104 4.350 -0.039 0.000 0.194 77 E C 2.347 178.951 176.600 0.008 0.000 0.994 77 E CA 1.224 57.634 56.400 0.017 0.000 0.801 77 E CB -0.132 29.581 29.700 0.023 0.000 0.743 77 E HN 0.502 nan 8.360 nan 0.000 0.453 78 L N 0.535 121.762 121.223 0.007 0.000 2.056 78 L HA -0.213 4.103 4.340 -0.039 0.000 0.207 78 L C 2.485 179.354 176.870 -0.001 0.000 1.078 78 L CA 1.217 56.056 54.840 -0.000 0.000 0.749 78 L CB -0.271 41.788 42.059 -0.001 0.000 0.901 78 L HN 0.146 nan 8.230 nan 0.000 0.433 79 Q N -0.938 118.864 119.800 0.004 0.000 2.187 79 Q HA -0.117 4.199 4.340 -0.039 0.000 0.199 79 Q C 1.782 177.783 176.000 0.002 0.000 0.957 79 Q CA 0.823 56.629 55.803 0.005 0.000 0.857 79 Q CB 0.261 29.006 28.738 0.011 0.000 0.929 79 Q HN 0.439 nan 8.270 nan 0.000 0.453 80 Q N -1.087 118.714 119.800 0.001 0.000 2.281 80 Q HA 0.240 4.557 4.340 -0.039 0.000 0.215 80 Q C 0.459 176.453 176.000 -0.010 0.000 0.867 80 Q CA 0.407 56.208 55.803 -0.004 0.000 0.940 80 Q CB 1.621 30.357 28.738 -0.004 0.000 1.111 80 Q HN 0.206 nan 8.270 nan 0.000 0.513 81 G N 0.075 108.870 108.800 -0.009 0.000 2.818 81 G HA2 0.771 4.707 3.960 -0.039 0.000 0.286 81 G HA3 0.771 4.707 3.960 -0.039 0.000 0.286 81 G C -0.910 173.980 174.900 -0.016 0.000 1.364 81 G CA -0.622 44.471 45.100 -0.012 0.000 0.938 81 G HN -0.065 nan 8.290 nan 0.000 0.490 82 R N -1.259 119.229 120.500 -0.020 0.000 2.836 82 R HA 0.560 4.876 4.340 -0.039 0.000 0.269 82 R C -0.810 175.466 176.300 -0.040 0.000 1.010 82 R CA -0.840 55.242 56.100 -0.030 0.000 0.930 82 R CB 2.340 32.622 30.300 -0.031 0.000 1.218 82 R HN 0.356 nan 8.270 nan 0.000 0.473 83 V N 2.061 121.938 119.914 -0.063 0.000 2.872 83 V HA 0.033 4.130 4.120 -0.039 0.000 0.307 83 V C 0.391 176.438 176.094 -0.078 0.000 1.072 83 V CA 0.505 62.749 62.300 -0.093 0.000 1.148 83 V CB 0.441 32.178 31.823 -0.144 0.000 0.954 83 V HN 0.545 nan 8.190 nan 0.000 0.490 84 R N 3.927 124.381 120.500 -0.076 0.000 2.215 84 R HA 0.277 4.593 4.340 -0.039 0.000 0.337 84 R C 0.860 177.110 176.300 -0.083 0.000 1.010 84 R CA -0.468 55.598 56.100 -0.056 0.000 0.871 84 R CB 0.773 31.060 30.300 -0.021 0.000 1.134 84 R HN 0.593 nan 8.270 nan 0.000 0.477 85 K N 1.663 122.015 120.400 -0.080 0.000 2.442 85 K HA -0.123 4.173 4.320 -0.039 0.000 0.198 85 K C 1.499 178.063 176.600 -0.061 0.000 1.044 85 K CA 1.140 57.371 56.287 -0.093 0.000 0.948 85 K CB 0.144 32.602 32.500 -0.071 0.000 0.762 85 K HN 0.547 nan 8.250 nan 0.000 0.472 86 A N 1.299 124.099 122.820 -0.033 0.000 2.021 86 A HA -0.077 4.220 4.320 -0.039 0.000 0.216 86 A C 0.953 178.547 177.584 0.017 0.000 1.163 86 A CA 0.693 52.728 52.037 -0.002 0.000 0.676 86 A CB 0.175 19.179 19.000 0.006 0.000 0.818 86 A HN 0.278 nan 8.150 nan 0.000 0.453 87 E N -0.695 119.506 120.200 0.002 0.000 3.284 87 E HA 0.239 4.565 4.350 -0.039 0.000 0.277 87 E C 0.645 177.228 176.600 -0.028 0.000 1.218 87 E CA -0.345 56.078 56.400 0.038 0.000 0.925 87 E CB 0.348 30.089 29.700 0.068 0.000 1.409 87 E HN 0.418 nan 8.360 nan 0.000 0.388 88 R N 2.350 122.748 120.500 -0.169 0.000 2.103 88 R HA -0.109 4.207 4.340 -0.039 0.000 0.242 88 R C 0.627 176.631 176.300 -0.494 0.000 1.142 88 R CA 1.743 57.541 56.100 -0.504 0.000 0.960 88 R CB 0.142 29.797 30.300 -1.076 0.000 0.858 88 R HN 0.508 nan 8.270 nan 0.000 0.439 89 W N 0.622 121.934 121.300 0.020 0.000 3.388 89 W HA 0.285 4.919 4.660 -0.043 0.000 0.324 89 W C 0.653 177.187 176.519 0.024 0.000 1.250 89 W CA -0.006 57.350 57.345 0.018 0.000 1.809 89 W CB -0.001 29.466 29.460 0.012 0.000 1.083 89 W HN 0.235 nan 8.180 nan 0.000 0.685 90 G N 1.258 110.148 108.800 0.150 0.000 2.736 90 G HA2 0.460 4.397 3.960 -0.039 0.000 0.229 90 G HA3 0.460 4.397 3.960 -0.039 0.000 0.229 90 G C -2.543 172.403 174.900 0.078 0.000 1.380 90 G CA -0.804 44.367 45.100 0.119 0.000 1.040 90 G HN -0.293 nan 8.290 nan 0.000 0.568 91 P HA 0.269 nan 4.420 nan 0.000 0.271 91 P C 0.020 177.346 177.300 0.044 0.000 1.218 91 P CA -0.071 63.070 63.100 0.069 0.000 0.780 91 P CB 0.727 32.474 31.700 0.079 0.000 0.901 92 R N 0.227 120.746 120.500 0.032 0.000 2.571 92 R HA 0.198 4.515 4.340 -0.039 0.000 0.259 92 R C 1.787 178.101 176.300 0.024 0.000 1.226 92 R CA 0.026 56.133 56.100 0.011 0.000 1.157 92 R CB -0.389 29.913 30.300 0.003 0.000 1.220 92 R HN 0.506 nan 8.270 nan 0.000 0.605 93 T N -1.308 113.251 114.554 0.008 0.000 2.833 93 T HA -0.095 4.232 4.350 -0.039 0.000 0.269 93 T C 0.739 175.447 174.700 0.012 0.000 1.054 93 T CA 0.704 62.810 62.100 0.011 0.000 1.135 93 T CB -0.047 68.816 68.868 -0.009 0.000 0.869 93 T HN 0.231 nan 8.240 nan 0.000 0.466 94 L N 1.222 122.448 121.223 0.005 0.000 2.313 94 L HA 0.702 5.018 4.340 -0.039 0.000 0.283 94 L C -1.513 175.367 176.870 0.017 0.000 1.013 94 L CA -0.768 54.072 54.840 -0.001 0.000 0.816 94 L CB 1.896 43.947 42.059 -0.014 0.000 1.236 94 L HN 0.058 nan 8.230 nan 0.000 0.419 95 D N 3.971 124.385 120.400 0.023 0.000 2.502 95 D HA 0.534 5.151 4.640 -0.039 0.000 0.249 95 D C -1.423 174.902 176.300 0.041 0.000 1.092 95 D CA -0.211 53.814 54.000 0.042 0.000 0.839 95 D CB 1.246 42.080 40.800 0.055 0.000 1.264 95 D HN 0.570 nan 8.370 nan 0.000 0.511 96 L N 3.071 124.326 121.223 0.054 0.000 2.316 96 L HA 0.726 5.043 4.340 -0.039 0.000 0.280 96 L C -0.419 176.505 176.870 0.090 0.000 1.006 96 L CA -0.952 53.925 54.840 0.061 0.000 0.836 96 L CB 1.701 43.793 42.059 0.055 0.000 1.221 96 L HN 0.436 nan 8.230 nan 0.000 0.418 97 A N 4.859 127.739 122.820 0.100 0.000 2.303 97 A HA 0.698 4.994 4.320 -0.039 0.000 0.320 97 A C -0.287 177.388 177.584 0.150 0.000 1.192 97 A CA -0.502 51.624 52.037 0.148 0.000 0.821 97 A CB 0.544 19.632 19.000 0.146 0.000 1.188 97 A HN 0.706 nan 8.150 nan 0.000 0.492 98 I N 4.179 124.854 120.570 0.176 0.000 2.406 98 I HA 0.019 4.165 4.170 -0.039 0.000 0.293 98 I C 1.187 177.435 176.117 0.218 0.000 1.101 98 I CA 0.149 61.559 61.300 0.183 0.000 1.334 98 I CB 0.586 38.693 38.000 0.178 0.000 1.421 98 I HN 0.806 nan 8.210 nan 0.000 0.513 99 M N 5.699 125.416 119.600 0.195 0.000 2.160 99 M HA 0.133 4.590 4.480 -0.039 0.000 0.264 99 M C 0.207 176.635 176.300 0.212 0.000 1.073 99 M CA 1.431 56.847 55.300 0.193 0.000 1.142 99 M CB 0.240 32.903 32.600 0.106 0.000 1.358 99 M HN 0.404 nan 8.290 nan 0.000 0.422 100 L N -1.391 119.963 121.223 0.218 0.000 2.434 100 L HA 0.423 4.740 4.340 -0.039 0.000 0.260 100 L C -1.523 175.503 176.870 0.261 0.000 0.983 100 L CA -0.593 54.376 54.840 0.215 0.000 0.820 100 L CB 2.760 44.899 42.059 0.133 0.000 1.361 100 L HN -0.071 nan 8.230 nan 0.000 0.410 101 F N 2.127 122.127 119.950 0.082 0.000 2.552 101 F HA 0.626 5.156 4.527 0.006 0.000 0.369 101 F C 0.871 176.692 175.800 0.035 0.000 1.112 101 F CA 0.313 58.339 58.000 0.044 0.000 1.129 101 F CB 0.846 39.869 39.000 0.038 0.000 1.360 101 F HN 0.681 nan 8.300 nan 0.000 0.473 102 G N 4.754 113.427 108.800 -0.210 0.000 2.614 102 G HA2 -0.403 3.533 3.960 -0.039 0.000 0.303 102 G HA3 -0.403 3.533 3.960 -0.039 0.000 0.303 102 G C 0.553 175.468 174.900 0.024 0.000 1.270 102 G CA 0.589 45.621 45.100 -0.113 0.000 0.988 102 G HN 0.591 nan 8.290 nan 0.000 0.551 103 N N 2.175 120.902 118.700 0.044 0.000 2.251 103 N HA 0.192 4.909 4.740 -0.039 0.000 0.217 103 N C 0.011 175.580 175.510 0.100 0.000 1.124 103 N CA 0.309 53.396 53.050 0.062 0.000 0.843 103 N CB 0.430 38.942 38.487 0.042 0.000 1.024 103 N HN 0.516 nan 8.380 nan 0.000 0.501 104 E N 0.508 120.799 120.200 0.152 0.000 2.331 104 E HA 0.197 4.523 4.350 -0.039 0.000 0.272 104 E C -0.030 176.653 176.600 0.139 0.000 1.036 104 E CA -0.349 56.149 56.400 0.163 0.000 0.864 104 E CB 2.022 31.872 29.700 0.250 0.000 1.035 104 E HN -0.189 nan 8.360 nan 0.000 0.408 105 V N 4.588 124.561 119.914 0.099 0.000 2.370 105 V HA 0.363 4.460 4.120 -0.039 0.000 0.279 105 V C 0.181 176.307 176.094 0.053 0.000 1.029 105 V CA -0.464 61.884 62.300 0.081 0.000 0.870 105 V CB 0.603 32.465 31.823 0.065 0.000 0.984 105 V HN 0.462 nan 8.190 nan 0.000 0.451 106 I N 4.980 125.576 120.570 0.043 0.000 2.466 106 I HA 0.475 4.621 4.170 -0.039 0.000 0.289 106 I C -0.506 175.613 176.117 0.004 0.000 1.026 106 I CA -0.337 60.966 61.300 0.005 0.000 1.078 106 I CB 1.897 39.878 38.000 -0.032 0.000 1.249 106 I HN 0.572 nan 8.210 nan 0.000 0.429 107 N N 3.982 122.678 118.700 -0.007 0.000 2.540 107 N HA 0.560 5.276 4.740 -0.039 0.000 0.275 107 N C -0.871 174.625 175.510 -0.023 0.000 1.053 107 N CA -0.571 52.472 53.050 -0.013 0.000 0.876 107 N CB 1.929 40.412 38.487 -0.007 0.000 1.284 107 N HN 0.704 nan 8.380 nan 0.000 0.518 108 T N -2.480 112.055 114.554 -0.031 0.000 2.804 108 T HA 0.331 4.658 4.350 -0.039 0.000 0.290 108 T C 0.802 175.480 174.700 -0.037 0.000 1.099 108 T CA -0.730 61.350 62.100 -0.033 0.000 1.011 108 T CB 1.828 70.674 68.868 -0.037 0.000 1.291 108 T HN 0.322 nan 8.240 nan 0.000 0.523 109 E N 0.207 120.387 120.200 -0.035 0.000 2.110 109 E HA -0.161 4.166 4.350 -0.039 0.000 0.193 109 E C 1.984 178.562 176.600 -0.038 0.000 0.988 109 E CA 1.267 57.645 56.400 -0.037 0.000 0.804 109 E CB 0.023 29.704 29.700 -0.031 0.000 0.745 109 E HN 0.621 nan 8.360 nan 0.000 0.458 110 R N -0.585 119.895 120.500 -0.033 0.000 2.334 110 R HA 0.208 4.525 4.340 -0.039 0.000 0.212 110 R C -0.056 176.229 176.300 -0.026 0.000 0.897 110 R CA -0.171 55.913 56.100 -0.026 0.000 1.056 110 R CB 0.303 30.591 30.300 -0.020 0.000 1.046 110 R HN 0.007 nan 8.270 nan 0.000 0.513 111 L N 0.754 121.958 121.223 -0.032 0.000 2.493 111 L HA 0.431 4.748 4.340 -0.039 0.000 0.265 111 L C -1.684 175.171 176.870 -0.025 0.000 0.954 111 L CA -0.184 54.641 54.840 -0.025 0.000 0.844 111 L CB 2.772 44.811 42.059 -0.034 0.000 1.302 111 L HN 0.005 nan 8.230 nan 0.000 0.405 112 T N 4.256 118.802 114.554 -0.014 0.000 2.815 112 T HA 0.720 5.047 4.350 -0.039 0.000 0.289 112 T C -1.054 173.676 174.700 0.049 0.000 1.000 112 T CA -0.382 61.719 62.100 0.002 0.000 0.958 112 T CB 1.283 70.139 68.868 -0.021 0.000 0.944 112 T HN 0.316 nan 8.240 nan 0.000 0.442 113 V N 5.985 125.940 119.914 0.068 0.000 2.588 113 V HA 0.450 4.547 4.120 -0.039 0.000 0.304 113 V C -2.398 173.774 176.094 0.130 0.000 1.042 113 V CA -2.411 59.962 62.300 0.122 0.000 0.877 113 V CB 2.056 33.956 31.823 0.129 0.000 0.996 113 V HN 0.603 nan 8.190 nan 0.000 0.425 114 P HA 0.059 nan 4.420 nan 0.000 0.269 114 P C -0.136 177.291 177.300 0.210 0.000 1.215 114 P CA -0.108 63.127 63.100 0.225 0.000 0.780 114 P CB 0.225 32.113 31.700 0.313 0.000 0.898 115 H N 2.738 121.891 119.070 0.138 0.000 3.140 115 H HA -0.155 4.379 4.556 -0.037 0.000 0.316 115 H C 0.815 176.193 175.328 0.084 0.000 0.986 115 H CA 0.614 56.737 56.048 0.125 0.000 1.397 115 H CB 0.361 30.167 29.762 0.074 0.000 1.377 115 H HN 0.513 nan 8.280 nan 0.000 0.585 116 Y N 3.239 123.387 120.300 -0.253 0.000 2.403 116 Y HA -0.077 4.449 4.550 -0.039 0.000 0.291 116 Y C 1.028 176.937 175.900 0.014 0.000 1.143 116 Y CA 1.319 59.359 58.100 -0.099 0.000 1.257 116 Y CB 0.059 38.428 38.460 -0.152 0.000 0.984 116 Y HN 0.544 nan 8.280 nan 0.000 0.550 117 D N -0.386 119.641 120.400 -0.621 0.000 2.520 117 D HA 0.040 4.656 4.640 -0.039 0.000 0.223 117 D C 1.855 178.009 176.300 -0.244 0.000 1.186 117 D CA 0.437 54.118 54.000 -0.532 0.000 0.821 117 D CB -0.193 40.093 40.800 -0.857 0.000 1.072 117 D HN 0.441 nan 8.370 nan 0.000 0.518 118 M N -0.614 118.932 119.600 -0.090 0.000 2.213 118 M HA -0.056 4.400 4.480 -0.039 0.000 0.263 118 M C 1.282 177.432 176.300 -0.250 0.000 1.062 118 M CA 1.280 56.445 55.300 -0.225 0.000 1.105 118 M CB -0.342 32.189 32.600 -0.116 0.000 1.385 118 M HN -0.199 nan 8.290 nan 0.000 0.417 119 K N 0.722 120.999 120.400 -0.205 0.000 2.515 119 K HA 0.007 4.304 4.320 -0.039 0.000 0.196 119 K C 0.597 177.147 176.600 -0.084 0.000 1.038 119 K CA 0.626 56.788 56.287 -0.208 0.000 0.967 119 K CB -0.278 32.046 32.500 -0.294 0.000 0.780 119 K HN 0.519 nan 8.250 nan 0.000 0.483 120 N N 0.808 119.439 118.700 -0.116 0.000 2.203 120 N HA 0.037 4.753 4.740 -0.039 0.000 0.207 120 N C -0.502 174.891 175.510 -0.196 0.000 1.130 120 N CA 0.197 53.264 53.050 0.028 0.000 0.861 120 N CB 0.711 39.201 38.487 0.005 0.000 1.005 120 N HN 0.044 nan 8.380 nan 0.000 0.507 121 R N -0.108 120.057 120.500 -0.559 0.000 2.358 121 R HA 0.322 4.638 4.340 -0.039 0.000 0.309 121 R C 1.174 176.837 176.300 -1.062 0.000 1.026 121 R CA -0.360 55.245 56.100 -0.824 0.000 0.909 121 R CB 1.053 30.694 30.300 -1.098 0.000 1.153 121 R HN -0.034 nan 8.270 nan 0.000 0.515 122 G N 2.569 110.698 108.800 -1.118 0.000 2.450 122 G HA2 -0.298 3.638 3.960 -0.039 0.000 0.220 122 G HA3 -0.298 3.638 3.960 -0.039 0.000 0.220 122 G C 1.105 175.834 174.900 -0.285 0.000 1.130 122 G CA 0.665 45.281 45.100 -0.807 0.000 0.760 122 G HN 0.670 nan 8.290 nan 0.000 0.557 123 F N -0.606 119.228 119.950 -0.193 0.000 2.451 123 F HA 0.317 4.820 4.527 -0.040 0.000 0.299 123 F C 2.290 178.019 175.800 -0.119 0.000 1.101 123 F CA 0.612 58.550 58.000 -0.103 0.000 1.436 123 F CB -0.181 38.772 39.000 -0.080 0.000 1.074 123 F HN 0.082 nan 8.300 nan 0.000 0.553 124 M N 0.025 119.226 119.600 -0.665 0.000 2.556 124 M HA 0.119 4.575 4.480 -0.039 0.000 0.264 124 M C 2.072 178.211 176.300 -0.269 0.000 1.163 124 M CA 0.826 55.873 55.300 -0.421 0.000 1.186 124 M CB -0.170 32.079 32.600 -0.586 0.000 1.321 124 M HN 0.211 nan 8.290 nan 0.000 0.485 125 L N -1.495 119.507 121.223 -0.367 0.000 2.109 125 L HA -0.146 4.171 4.340 -0.039 0.000 0.207 125 L C 2.115 178.857 176.870 -0.213 0.000 1.086 125 L CA 1.447 56.102 54.840 -0.309 0.000 0.760 125 L CB -0.531 41.250 42.059 -0.464 0.000 0.910 125 L HN 0.412 nan 8.230 nan 0.000 0.437 126 W N 0.684 121.876 121.300 -0.181 0.000 2.379 126 W HA -0.106 4.531 4.660 -0.038 0.000 0.307 126 W C -0.274 176.190 176.519 -0.092 0.000 1.200 126 W CA 0.602 57.869 57.345 -0.130 0.000 1.297 126 W CB -1.444 27.864 29.460 -0.253 0.000 1.140 126 W HN 0.086 nan 8.180 nan 0.000 0.507 127 P HA -0.174 nan 4.420 nan 0.000 0.218 127 P C 1.650 179.052 177.300 0.170 0.000 1.149 127 P CA 1.184 64.380 63.100 0.160 0.000 0.817 127 P CB -0.200 31.619 31.700 0.199 0.000 0.785 128 L N -1.178 120.092 121.223 0.078 0.000 2.046 128 L HA -0.096 4.220 4.340 -0.039 0.000 0.208 128 L C 2.168 179.043 176.870 0.008 0.000 1.077 128 L CA 1.749 56.584 54.840 -0.008 0.000 0.747 128 L CB -1.505 40.484 42.059 -0.118 0.000 0.896 128 L HN -0.127 nan 8.230 nan 0.000 0.432 129 F N 0.505 120.414 119.950 -0.069 0.000 2.216 129 F HA -0.190 4.313 4.527 -0.041 0.000 0.300 129 F C 2.440 178.281 175.800 0.069 0.000 1.085 129 F CA 1.828 59.805 58.000 -0.039 0.000 1.326 129 F CB -0.253 38.696 39.000 -0.086 0.000 1.027 129 F HN 0.373 nan 8.300 nan 0.000 0.497 130 E N 0.772 121.046 120.200 0.123 0.000 2.077 130 E HA -0.235 4.091 4.350 -0.039 0.000 0.193 130 E C 2.090 178.668 176.600 -0.037 0.000 0.989 130 E CA 1.977 58.414 56.400 0.061 0.000 0.800 130 E CB -0.364 29.486 29.700 0.251 0.000 0.746 130 E HN 0.690 nan 8.360 nan 0.000 0.452 131 I N -3.335 117.238 120.570 0.005 0.000 3.783 131 I HA 0.335 4.482 4.170 -0.039 0.000 0.310 131 I C 0.751 176.856 176.117 -0.022 0.000 1.274 131 I CA 0.221 61.532 61.300 0.019 0.000 1.294 131 I CB 0.867 38.930 38.000 0.106 0.000 1.051 131 I HN 0.011 nan 8.210 nan 0.000 0.435 132 A N 2.249 124.997 122.820 -0.121 0.000 3.453 132 A HA 0.489 4.785 4.320 -0.039 0.000 0.262 132 A C -1.970 175.485 177.584 -0.216 0.000 1.026 132 A CA -0.694 51.248 52.037 -0.159 0.000 0.938 132 A CB -0.171 18.658 19.000 -0.284 0.000 1.246 132 A HN 0.095 nan 8.150 nan 0.000 0.546 133 P HA -0.125 nan 4.420 nan 0.000 0.220 133 P C 0.485 177.748 177.300 -0.061 0.000 1.148 133 P CA 1.213 64.049 63.100 -0.440 0.000 0.803 133 P CB 0.400 31.716 31.700 -0.642 0.000 0.782 134 E N -0.350 119.807 120.200 -0.071 0.000 2.465 134 E HA 0.101 4.428 4.350 -0.039 0.000 0.191 134 E C 0.840 177.416 176.600 -0.040 0.000 1.053 134 E CA -0.618 55.769 56.400 -0.022 0.000 0.869 134 E CB -0.496 29.189 29.700 -0.025 0.000 0.977 134 E HN 0.326 nan 8.360 nan 0.000 0.483 135 L N 1.561 122.729 121.223 -0.091 0.000 2.540 135 L HA -0.036 4.281 4.340 -0.039 0.000 0.276 135 L C -0.470 176.318 176.870 -0.136 0.000 1.212 135 L CA 0.102 54.834 54.840 -0.179 0.000 0.893 135 L CB 0.499 42.340 42.059 -0.363 0.000 1.138 135 L HN -0.240 nan 8.230 nan 0.000 0.491 136 V N 5.750 125.585 119.914 -0.131 0.000 2.495 136 V HA 0.342 4.438 4.120 -0.039 0.000 0.298 136 V C -0.019 176.024 176.094 -0.085 0.000 1.031 136 V CA -0.607 61.668 62.300 -0.040 0.000 0.871 136 V CB 1.409 33.238 31.823 0.010 0.000 0.988 136 V HN 0.494 nan 8.190 nan 0.000 0.432 137 F N 4.975 124.914 119.950 -0.017 0.000 2.440 137 F HA 0.287 4.788 4.527 -0.043 0.000 0.323 137 F C -1.019 174.787 175.800 0.010 0.000 1.192 137 F CA -1.343 56.654 58.000 -0.005 0.000 1.252 137 F CB 0.327 39.320 39.000 -0.012 0.000 1.214 137 F HN 0.354 nan 8.300 nan 0.000 0.578 138 P HA -0.171 nan 4.420 nan 0.000 0.218 138 P C 0.731 178.099 177.300 0.114 0.000 1.148 138 P CA 1.496 64.676 63.100 0.133 0.000 0.822 138 P CB -0.047 31.732 31.700 0.131 0.000 0.784 139 D N -1.816 118.660 120.400 0.127 0.000 2.363 139 D HA 0.042 4.658 4.640 -0.039 0.000 0.226 139 D C 1.443 177.782 176.300 0.065 0.000 1.020 139 D CA 0.793 54.837 54.000 0.072 0.000 0.892 139 D CB -0.902 39.920 40.800 0.037 0.000 0.900 139 D HN 0.241 nan 8.370 nan 0.000 0.531 140 G N -0.074 108.783 108.800 0.096 0.000 2.194 140 G HA2 -0.279 3.657 3.960 -0.039 0.000 0.236 140 G HA3 -0.279 3.657 3.960 -0.039 0.000 0.236 140 G C -0.038 174.911 174.900 0.082 0.000 0.987 140 G CA -0.008 45.137 45.100 0.075 0.000 0.635 140 G HN 0.456 nan 8.290 nan 0.000 0.520 141 E N 0.693 120.952 120.200 0.098 0.000 2.384 141 E HA 0.438 4.764 4.350 -0.039 0.000 0.266 141 E C 0.729 177.444 176.600 0.193 0.000 1.012 141 E CA 0.119 56.568 56.400 0.081 0.000 0.901 141 E CB 0.488 30.172 29.700 -0.026 0.000 0.967 141 E HN 0.364 nan 8.360 nan 0.000 0.435 142 M N 3.294 122.970 119.600 0.126 0.000 2.233 142 M HA 0.040 4.496 4.480 -0.039 0.000 0.355 142 M C 1.046 177.451 176.300 0.174 0.000 1.191 142 M CA -0.395 54.987 55.300 0.138 0.000 1.101 142 M CB 1.225 33.864 32.600 0.066 0.000 1.592 142 M HN 0.566 nan 8.290 nan 0.000 0.461 143 L N 3.895 125.246 121.223 0.213 0.000 2.043 143 L HA -0.201 4.115 4.340 -0.039 0.000 0.212 143 L C 2.376 179.272 176.870 0.043 0.000 1.075 143 L CA 2.140 57.108 54.840 0.213 0.000 0.752 143 L CB -0.678 41.436 42.059 0.092 0.000 0.891 143 L HN 0.762 nan 8.230 nan 0.000 0.432 144 R N -0.903 119.630 120.500 0.056 0.000 2.081 144 R HA -0.227 4.089 4.340 -0.039 0.000 0.235 144 R C 2.334 178.589 176.300 -0.076 0.000 1.131 144 R CA 1.784 57.856 56.100 -0.046 0.000 0.960 144 R CB -0.272 30.097 30.300 0.114 0.000 0.856 144 R HN 0.522 nan 8.270 nan 0.000 0.436 145 Q N 0.871 120.658 119.800 -0.022 0.000 2.084 145 Q HA -0.080 4.236 4.340 -0.039 0.000 0.202 145 Q C 2.002 177.982 176.000 -0.033 0.000 0.978 145 Q CA 1.737 57.524 55.803 -0.026 0.000 0.844 145 Q CB -0.191 28.536 28.738 -0.018 0.000 0.898 145 Q HN 0.468 nan 8.270 nan 0.000 0.426 146 I N -0.280 120.263 120.570 -0.044 0.000 2.179 146 I HA -0.300 3.847 4.170 -0.039 0.000 0.242 146 I C 2.118 178.184 176.117 -0.085 0.000 1.088 146 I CA 1.056 62.317 61.300 -0.065 0.000 1.357 146 I CB -0.347 37.614 38.000 -0.066 0.000 1.051 146 I HN 0.230 nan 8.210 nan 0.000 0.409 147 L N -0.270 120.853 121.223 -0.168 0.000 2.046 147 L HA -0.276 4.040 4.340 -0.039 0.000 0.208 147 L C 2.794 179.548 176.870 -0.194 0.000 1.077 147 L CA 1.395 56.063 54.840 -0.286 0.000 0.747 147 L CB -0.826 40.764 42.059 -0.782 0.000 0.896 147 L HN 0.412 nan 8.230 nan 0.000 0.432 148 H N -0.343 118.594 119.070 -0.221 0.000 2.307 148 H HA -0.124 4.408 4.556 -0.040 0.000 0.303 148 H C 2.130 177.383 175.328 -0.124 0.000 1.073 148 H CA 2.004 57.968 56.048 -0.138 0.000 1.338 148 H CB 0.233 29.930 29.762 -0.107 0.000 1.389 148 H HN 0.222 nan 8.280 nan 0.000 0.503 149 T N 1.531 116.101 114.554 0.026 0.000 2.746 149 T HA -0.081 4.245 4.350 -0.039 0.000 0.267 149 T C 2.101 176.702 174.700 -0.164 0.000 1.039 149 T CA 0.833 62.910 62.100 -0.038 0.000 1.142 149 T CB 0.115 68.958 68.868 -0.042 0.000 0.866 149 T HN 0.244 nan 8.240 nan 0.000 0.444 150 R N 0.840 121.181 120.500 -0.266 0.000 2.193 150 R HA 0.313 4.630 4.340 -0.039 0.000 0.213 150 R C 1.520 177.485 176.300 -0.559 0.000 1.055 150 R CA 0.662 56.460 56.100 -0.503 0.000 0.995 150 R CB -0.875 28.920 30.300 -0.841 0.000 0.893 150 R HN 0.430 nan 8.270 nan 0.000 0.459 151 A N 0.980 123.582 122.820 -0.363 0.000 2.846 151 A HA -0.212 4.085 4.320 -0.039 0.000 0.287 151 A C -0.250 177.256 177.584 -0.131 0.000 1.469 151 A CA 0.328 52.234 52.037 -0.217 0.000 0.757 151 A CB -2.599 16.289 19.000 -0.186 0.000 1.033 151 A HN 0.204 nan 8.150 nan 0.000 0.516 152 F N 1.321 121.296 119.950 0.040 0.000 2.572 152 F HA 0.272 4.775 4.527 -0.039 0.000 0.370 152 F C 1.110 177.091 175.800 0.302 0.000 1.103 152 F CA 0.271 58.363 58.000 0.152 0.000 1.286 152 F CB 0.348 39.431 39.000 0.138 0.000 1.105 152 F HN 0.349 nan 8.300 nan 0.000 0.583 153 D N 3.165 123.797 120.400 0.387 0.000 2.423 153 D HA 0.024 4.640 4.640 -0.039 0.000 0.238 153 D C 0.277 176.645 176.300 0.114 0.000 1.142 153 D CA 0.120 54.244 54.000 0.206 0.000 0.884 153 D CB 0.569 41.441 40.800 0.120 0.000 1.199 153 D HN 0.395 nan 8.370 nan 0.000 0.438 154 K N 0.860 121.102 120.400 -0.263 0.000 2.230 154 K HA 0.265 4.561 4.320 -0.039 0.000 0.253 154 K C 0.104 176.466 176.600 -0.396 0.000 1.008 154 K CA -0.350 55.437 56.287 -0.833 0.000 0.910 154 K CB 0.563 32.600 32.500 -0.771 0.000 0.994 154 K HN 0.256 nan 8.250 nan 0.000 0.495 155 L N 1.746 122.730 121.223 -0.399 0.000 2.360 155 L HA 0.258 4.574 4.340 -0.039 0.000 0.271 155 L C 0.249 177.183 176.870 0.107 0.000 1.057 155 L CA -1.108 53.694 54.840 -0.062 0.000 0.803 155 L CB 0.723 42.748 42.059 -0.057 0.000 1.207 155 L HN 0.510 nan 8.230 nan 0.000 0.445 156 N N 1.928 120.722 118.700 0.157 0.000 2.520 156 N HA 0.137 4.853 4.740 -0.039 0.000 0.273 156 N C -0.354 175.311 175.510 0.257 0.000 1.155 156 N CA -0.310 52.832 53.050 0.153 0.000 0.967 156 N CB 0.964 39.497 38.487 0.077 0.000 1.092 156 N HN 0.379 nan 8.380 nan 0.000 0.457 157 K N 0.928 121.414 120.400 0.143 0.000 2.355 157 K HA 0.029 4.326 4.320 -0.039 0.000 0.270 157 K C 0.871 177.538 176.600 0.112 0.000 1.003 157 K CA -0.320 55.987 56.287 0.032 0.000 0.957 157 K CB 1.176 33.644 32.500 -0.053 0.000 0.939 157 K HN 0.539 nan 8.250 nan 0.000 0.482 158 W N 0.000 121.287 121.300 -0.021 0.000 2.388 158 W HA 0.000 4.637 4.660 -0.038 0.000 0.303 158 W CA 0.000 57.373 57.345 0.047 0.000 1.226 158 W CB 0.000 29.540 29.460 0.133 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535