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 3ili_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLALDIML 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 0.000 174.442 174.700 -0.429 0.000 1.109 1 T CA 0.000 61.915 62.100 -0.308 0.000 1.349 1 T CB 0.000 68.599 68.868 -0.449 0.000 0.612 2 V N 2.306 121.970 119.914 -0.418 0.000 2.385 2 V HA 0.684 4.802 4.120 -0.003 0.000 0.269 2 V C 0.595 176.307 176.094 -0.637 0.000 1.043 2 V CA -0.431 61.561 62.300 -0.514 0.000 0.906 2 V CB 0.711 32.253 31.823 -0.469 0.000 0.995 2 V HN 1.101 nan 8.190 nan 0.000 0.467 3 A N 5.269 127.709 122.820 -0.633 0.000 2.312 3 A HA 0.800 5.118 4.320 -0.003 0.000 0.326 3 A C -1.162 176.144 177.584 -0.463 0.000 1.172 3 A CA -0.412 51.358 52.037 -0.444 0.000 0.821 3 A CB 0.539 19.398 19.000 -0.235 0.000 1.166 3 A HN 0.709 nan 8.150 nan 0.000 0.493 4 Y N 1.319 121.585 120.300 -0.056 0.000 2.328 4 Y HA 0.558 5.106 4.550 -0.003 0.000 0.337 4 Y C -0.019 175.888 175.900 0.012 0.000 0.966 4 Y CA -0.287 57.791 58.100 -0.036 0.000 1.136 4 Y CB 1.555 39.977 38.460 -0.062 0.000 1.170 4 Y HN 0.467 nan 8.280 nan 0.000 0.470 5 I N 3.276 123.934 120.570 0.147 0.000 2.406 5 I HA 0.594 4.762 4.170 -0.003 0.000 0.290 5 I C -0.278 175.906 176.117 0.112 0.000 0.999 5 I CA -0.976 60.393 61.300 0.116 0.000 1.124 5 I CB 1.628 39.677 38.000 0.082 0.000 1.289 5 I HN 0.674 nan 8.210 nan 0.000 0.441 6 A N 7.746 130.623 122.820 0.096 0.000 2.331 6 A HA 0.753 5.071 4.320 -0.003 0.000 0.283 6 A C -0.435 177.204 177.584 0.092 0.000 1.142 6 A CA -0.276 51.814 52.037 0.089 0.000 0.812 6 A CB 0.341 19.372 19.000 0.052 0.000 1.074 6 A HN 0.676 nan 8.150 nan 0.000 0.497 7 I N 1.762 122.387 120.570 0.092 0.000 2.441 7 I HA 0.591 4.759 4.170 -0.003 0.000 0.295 7 I C 0.649 176.803 176.117 0.062 0.000 0.994 7 I CA -0.367 60.967 61.300 0.056 0.000 1.144 7 I CB 2.302 40.309 38.000 0.011 0.000 1.314 7 I HN 0.714 nan 8.210 nan 0.000 0.445 8 G N 2.643 111.476 108.800 0.055 0.000 2.591 8 G HA2 0.618 4.576 3.960 -0.003 0.000 0.306 8 G HA3 0.618 4.576 3.960 -0.003 0.000 0.306 8 G C -1.507 173.394 174.900 0.002 0.000 1.334 8 G CA -0.478 44.670 45.100 0.080 0.000 0.981 8 G HN 0.503 nan 8.290 nan 0.000 0.491 9 S N 0.122 115.780 115.700 -0.071 0.000 2.584 9 S HA 0.382 4.850 4.470 -0.003 0.000 0.280 9 S C -0.428 173.999 174.600 -0.288 0.000 1.162 9 S CA -0.663 57.424 58.200 -0.188 0.000 0.951 9 S CB 1.092 64.162 63.200 -0.217 0.000 1.108 9 S HN 0.908 nan 8.310 nan 0.000 0.464 10 N N 3.733 122.205 118.700 -0.380 0.000 2.197 10 N HA 0.203 4.941 4.740 -0.003 0.000 0.228 10 N C -0.318 175.063 175.510 -0.215 0.000 1.212 10 N CA -0.346 52.484 53.050 -0.366 0.000 0.883 10 N CB 0.084 38.151 38.487 -0.700 0.000 1.107 10 N HN 0.452 nan 8.380 nan 0.000 0.519 11 L N 0.775 121.887 121.223 -0.184 0.000 2.326 11 L HA 0.661 4.999 4.340 -0.003 0.000 0.278 11 L C 1.036 177.857 176.870 -0.082 0.000 1.092 11 L CA 0.410 55.176 54.840 -0.124 0.000 0.810 11 L CB 0.666 42.656 42.059 -0.115 0.000 1.153 11 L HN 0.391 nan 8.230 nan 0.000 0.439 12 A N 3.346 126.134 122.820 -0.053 0.000 5.264 12 A HA -0.313 4.005 4.320 -0.003 0.000 0.342 12 A C 0.778 178.360 177.584 -0.003 0.000 1.706 12 A CA 1.700 53.720 52.037 -0.027 0.000 0.706 12 A CB -2.157 16.823 19.000 -0.032 0.000 1.455 12 A HN 0.893 nan 8.150 nan 0.000 0.402 13 S N 2.123 117.819 115.700 -0.006 0.000 2.592 13 S HA 0.502 4.970 4.470 -0.003 0.000 0.305 13 S C -1.888 172.681 174.600 -0.051 0.000 1.118 13 S CA -0.355 57.857 58.200 0.019 0.000 1.075 13 S CB 1.175 64.392 63.200 0.028 0.000 1.107 13 S HN 0.461 nan 8.310 nan 0.000 0.503 14 P HA -0.140 nan 4.420 nan 0.000 0.216 14 P C 1.619 178.665 177.300 -0.423 0.000 1.150 14 P CA 0.499 63.405 63.100 -0.323 0.000 0.843 14 P CB 0.129 31.488 31.700 -0.568 0.000 0.787 15 L N -0.002 121.004 121.223 -0.362 0.000 2.079 15 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 15 L C 1.987 178.752 176.870 -0.175 0.000 1.081 15 L CA 2.090 56.745 54.840 -0.307 0.000 0.752 15 L CB -1.162 40.873 42.059 -0.040 0.000 0.896 15 L HN 0.111 nan 8.230 nan 0.000 0.433 16 E N -1.015 119.118 120.200 -0.111 0.000 2.016 16 E HA -0.254 4.094 4.350 -0.003 0.000 0.190 16 E C 1.969 178.515 176.600 -0.090 0.000 0.985 16 E CA 0.981 57.341 56.400 -0.067 0.000 0.802 16 E CB -0.063 29.616 29.700 -0.036 0.000 0.762 16 E HN 0.497 nan 8.360 nan 0.000 0.448 17 Q N 0.960 120.692 119.800 -0.114 0.000 2.045 17 Q HA -0.191 4.147 4.340 -0.003 0.000 0.206 17 Q C 2.302 178.225 176.000 -0.128 0.000 0.991 17 Q CA 1.803 57.541 55.803 -0.107 0.000 0.851 17 Q CB -0.039 28.629 28.738 -0.116 0.000 0.911 17 Q HN 0.110 nan 8.270 nan 0.000 0.418 18 V N 2.068 121.855 119.914 -0.211 0.000 2.317 18 V HA -0.328 3.790 4.120 -0.003 0.000 0.251 18 V C 2.111 178.113 176.094 -0.152 0.000 1.065 18 V CA 2.123 64.268 62.300 -0.258 0.000 1.049 18 V CB -0.783 30.722 31.823 -0.530 0.000 0.651 18 V HN 0.454 nan 8.190 nan 0.000 0.450 19 N N 0.165 118.801 118.700 -0.107 0.000 2.166 19 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 19 N C 1.864 177.371 175.510 -0.005 0.000 1.019 19 N CA 1.598 54.644 53.050 -0.006 0.000 0.856 19 N CB -0.393 38.110 38.487 0.027 0.000 0.993 19 N HN 0.521 nan 8.380 nan 0.000 0.426 20 A N 0.858 123.663 122.820 -0.025 0.000 1.930 20 A HA 0.077 4.395 4.320 -0.003 0.000 0.217 20 A C 2.347 179.925 177.584 -0.010 0.000 1.175 20 A CA 1.672 53.701 52.037 -0.014 0.000 0.627 20 A CB -0.611 18.377 19.000 -0.020 0.000 0.815 20 A HN 0.301 nan 8.150 nan 0.000 0.443 21 A N -0.176 122.629 122.820 -0.024 0.000 1.898 21 A HA -0.010 4.308 4.320 -0.003 0.000 0.216 21 A C 2.146 179.733 177.584 0.005 0.000 1.181 21 A CA 1.404 53.434 52.037 -0.013 0.000 0.620 21 A CB -0.558 18.423 19.000 -0.031 0.000 0.819 21 A HN 0.464 nan 8.150 nan 0.000 0.442 22 L N -0.542 120.688 121.223 0.011 0.000 2.046 22 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 22 L C 2.650 179.537 176.870 0.028 0.000 1.077 22 L CA 1.912 56.773 54.840 0.035 0.000 0.747 22 L CB -0.422 41.679 42.059 0.070 0.000 0.896 22 L HN 0.482 nan 8.230 nan 0.000 0.432 23 K N 0.512 120.926 120.400 0.023 0.000 2.032 23 K HA -0.222 4.096 4.320 -0.003 0.000 0.209 23 K C 2.127 178.736 176.600 0.015 0.000 1.048 23 K CA 1.537 57.835 56.287 0.018 0.000 0.927 23 K CB -0.109 32.400 32.500 0.015 0.000 0.712 23 K HN 0.266 nan 8.250 nan 0.000 0.441 24 A N 1.488 124.317 122.820 0.015 0.000 1.902 24 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 24 A C 2.170 179.763 177.584 0.015 0.000 1.181 24 A CA 1.327 53.375 52.037 0.019 0.000 0.623 24 A CB -0.630 18.385 19.000 0.024 0.000 0.818 24 A HN 0.344 nan 8.150 nan 0.000 0.443 25 L N -0.686 120.546 121.223 0.014 0.000 2.042 25 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 25 L C 2.698 179.560 176.870 -0.012 0.000 1.076 25 L CA 1.153 55.996 54.840 0.004 0.000 0.749 25 L CB -0.694 41.373 42.059 0.012 0.000 0.893 25 L HN 0.506 nan 8.230 nan 0.000 0.432 26 G N -1.290 107.510 108.800 0.001 0.000 2.598 26 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.215 26 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.215 26 G C 0.966 175.864 174.900 -0.004 0.000 1.131 26 G CA 0.397 45.500 45.100 0.004 0.000 0.785 26 G HN 0.291 nan 8.290 nan 0.000 0.539 27 D N 0.064 120.458 120.400 -0.011 0.000 2.360 27 D HA 0.127 4.765 4.640 -0.003 0.000 0.210 27 D C 1.087 177.355 176.300 -0.053 0.000 1.047 27 D CA -0.270 53.721 54.000 -0.016 0.000 0.854 27 D CB 0.442 41.243 40.800 0.002 0.000 0.936 27 D HN 0.265 nan 8.370 nan 0.000 0.514 28 I N 3.830 124.339 120.570 -0.101 0.000 2.683 28 I HA 0.006 4.174 4.170 -0.003 0.000 0.286 28 I C -1.784 174.209 176.117 -0.207 0.000 1.175 28 I CA -1.217 59.926 61.300 -0.261 0.000 1.429 28 I CB 0.448 38.270 38.000 -0.297 0.000 1.371 28 I HN -0.213 nan 8.210 nan 0.000 0.569 29 P HA 0.018 nan 4.420 nan 0.000 0.272 29 P C -0.254 177.001 177.300 -0.075 0.000 1.230 29 P CA -0.029 63.012 63.100 -0.098 0.000 0.788 29 P CB 0.519 32.193 31.700 -0.044 0.000 0.949 30 E N -1.702 118.486 120.200 -0.021 0.000 2.883 30 E HA -0.139 4.209 4.350 -0.003 0.000 0.271 30 E C -0.500 176.101 176.600 0.001 0.000 1.049 30 E CA 0.691 57.092 56.400 0.002 0.000 0.817 30 E CB -1.686 28.022 29.700 0.014 0.000 1.407 30 E HN 0.481 nan 8.360 nan 0.000 0.434 31 S N -0.496 115.201 115.700 -0.005 0.000 2.579 31 S HA 0.598 5.066 4.470 -0.003 0.000 0.272 31 S C -0.772 173.859 174.600 0.051 0.000 1.141 31 S CA -0.922 57.266 58.200 -0.021 0.000 0.843 31 S CB 2.082 65.236 63.200 -0.077 0.000 1.122 31 S HN 0.379 nan 8.310 nan 0.000 0.468 32 H N -0.590 118.441 119.070 -0.065 0.000 3.046 32 H HA 0.531 5.086 4.556 -0.003 0.000 0.361 32 H C -1.660 173.631 175.328 -0.061 0.000 1.235 32 H CA -0.919 55.096 56.048 -0.056 0.000 1.146 32 H CB 0.471 30.205 29.762 -0.047 0.000 1.859 32 H HN 0.529 nan 8.280 nan 0.000 0.548 33 I N 3.085 123.643 120.570 -0.021 0.000 2.471 33 I HA -0.058 4.110 4.170 -0.003 0.000 0.286 33 I C 1.376 177.478 176.117 -0.026 0.000 1.079 33 I CA -0.177 61.081 61.300 -0.070 0.000 1.398 33 I CB 0.913 38.911 38.000 -0.003 0.000 1.403 33 I HN 0.480 nan 8.210 nan 0.000 0.530 34 L N 4.981 126.124 121.223 -0.133 0.000 2.102 34 L HA 0.096 4.434 4.340 -0.003 0.000 0.202 34 L C 0.454 177.320 176.870 -0.006 0.000 1.076 34 L CA 1.088 55.894 54.840 -0.056 0.000 0.761 34 L CB -0.159 41.819 42.059 -0.134 0.000 0.921 34 L HN 0.622 nan 8.230 nan 0.000 0.444 35 T N -0.967 113.577 114.554 -0.016 0.000 2.889 35 T HA 0.563 4.911 4.350 -0.003 0.000 0.315 35 T C -0.965 173.756 174.700 0.036 0.000 1.291 35 T CA -0.444 61.665 62.100 0.016 0.000 1.028 35 T CB 2.907 71.794 68.868 0.033 0.000 1.235 35 T HN -0.304 nan 8.240 nan 0.000 0.491 36 V N 2.192 122.132 119.914 0.044 0.000 2.638 36 V HA 0.635 4.753 4.120 -0.003 0.000 0.306 36 V C 0.548 176.687 176.094 0.074 0.000 1.052 36 V CA -0.986 61.361 62.300 0.077 0.000 0.885 36 V CB 2.032 33.903 31.823 0.080 0.000 0.999 36 V HN 1.146 nan 8.190 nan 0.000 0.424 37 S N 3.441 119.224 115.700 0.140 0.000 2.606 37 S HA 0.344 4.812 4.470 -0.003 0.000 0.257 37 S C 0.465 175.116 174.600 0.085 0.000 1.327 37 S CA -0.396 57.905 58.200 0.168 0.000 0.984 37 S CB 0.687 64.069 63.200 0.304 0.000 0.941 37 S HN 0.688 nan 8.310 nan 0.000 0.576 38 S N 0.613 116.341 115.700 0.046 0.000 2.580 38 S HA 0.323 4.791 4.470 -0.003 0.000 0.266 38 S C -0.394 174.157 174.600 -0.080 0.000 1.354 38 S CA -0.164 57.913 58.200 -0.206 0.000 1.008 38 S CB -0.354 62.623 63.200 -0.371 0.000 0.898 38 S HN 0.478 nan 8.310 nan 0.000 0.555 39 F N 1.419 121.250 119.950 -0.197 0.000 2.410 39 F HA 0.450 4.975 4.527 -0.003 0.000 0.348 39 F C 0.104 175.805 175.800 -0.166 0.000 1.106 39 F CA -1.225 56.722 58.000 -0.089 0.000 1.163 39 F CB -0.154 38.809 39.000 -0.062 0.000 1.129 39 F HN 0.409 nan 8.300 nan 0.000 0.516 40 Y N 1.254 121.781 120.300 0.377 0.000 2.587 40 Y HA 0.603 5.150 4.550 -0.004 0.000 0.337 40 Y C 0.146 176.283 175.900 0.395 0.000 1.065 40 Y CA -1.174 57.121 58.100 0.326 0.000 1.126 40 Y CB 1.749 40.355 38.460 0.243 0.000 1.279 40 Y HN 0.428 nan 8.280 nan 0.000 0.489 41 R N 1.028 121.841 120.500 0.521 0.000 2.494 41 R HA 0.648 4.986 4.340 -0.003 0.000 0.305 41 R C -1.430 175.052 176.300 0.304 0.000 0.959 41 R CA -0.447 55.931 56.100 0.464 0.000 0.864 41 R CB 1.218 31.680 30.300 0.270 0.000 1.159 41 R HN 0.879 nan 8.270 nan 0.000 0.446 42 T N 1.637 116.352 114.554 0.269 0.000 2.906 42 T HA 0.570 4.918 4.350 -0.003 0.000 0.295 42 T C -2.804 171.988 174.700 0.154 0.000 1.061 42 T CA -2.339 59.855 62.100 0.158 0.000 1.000 42 T CB 2.107 71.006 68.868 0.052 0.000 1.103 42 T HN 0.333 nan 8.240 nan 0.000 0.486 43 P HA 0.332 nan 4.420 nan 0.000 0.274 43 P C -2.429 174.947 177.300 0.127 0.000 1.237 43 P CA -1.428 61.732 63.100 0.101 0.000 0.793 43 P CB -0.412 31.326 31.700 0.064 0.000 0.977 44 P HA 0.027 nan 4.420 nan 0.000 0.270 44 P C -0.682 176.681 177.300 0.104 0.000 1.223 44 P CA 0.139 63.358 63.100 0.199 0.000 0.785 44 P CB 0.506 32.284 31.700 0.131 0.000 0.923 45 L N 1.380 122.664 121.223 0.103 0.000 2.275 45 L HA 0.571 4.909 4.340 -0.003 0.000 0.288 45 L C 0.401 177.311 176.870 0.066 0.000 1.046 45 L CA 0.856 55.728 54.840 0.053 0.000 0.805 45 L CB -0.150 41.923 42.059 0.023 0.000 1.193 45 L HN 0.825 nan 8.230 nan 0.000 0.426 46 G N 5.481 114.313 108.800 0.053 0.000 2.674 46 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.686 46 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.686 46 G C -2.660 172.266 174.900 0.042 0.000 1.195 46 G CA -0.492 44.637 45.100 0.049 0.000 0.776 46 G HN 0.455 nan 8.290 nan 0.000 0.654 47 P HA -0.048 nan 4.420 nan 0.000 0.226 47 P C 1.778 179.094 177.300 0.027 0.000 1.153 47 P CA 1.023 64.141 63.100 0.030 0.000 0.777 47 P CB 0.205 31.921 31.700 0.026 0.000 0.794 48 Q N -0.292 119.525 119.800 0.029 0.000 2.368 48 Q HA -0.163 4.175 4.340 -0.003 0.000 0.210 48 Q C 0.360 176.373 176.000 0.021 0.000 0.982 48 Q CA 1.089 56.907 55.803 0.024 0.000 0.884 48 Q CB -1.320 27.432 28.738 0.024 0.000 0.933 48 Q HN 0.245 nan 8.270 nan 0.000 0.460 49 D N 0.469 120.885 120.400 0.026 0.000 2.828 49 D HA -0.120 4.518 4.640 -0.003 0.000 0.241 49 D C -0.604 175.708 176.300 0.020 0.000 1.142 49 D CA 0.358 54.373 54.000 0.024 0.000 0.755 49 D CB -0.294 40.515 40.800 0.016 0.000 1.014 49 D HN 0.110 nan 8.370 nan 0.000 0.420 50 Q N 0.165 119.982 119.800 0.027 0.000 2.189 50 Q HA 0.550 4.888 4.340 -0.003 0.000 0.193 50 Q C -1.960 174.048 176.000 0.014 0.000 1.034 50 Q CA -1.326 54.485 55.803 0.013 0.000 1.062 50 Q CB -0.403 28.341 28.738 0.011 0.000 1.118 50 Q HN 0.235 nan 8.270 nan 0.000 0.569 51 P HA -0.027 nan 4.420 nan 0.000 0.267 51 P C -0.674 176.643 177.300 0.028 0.000 1.200 51 P CA 0.148 63.248 63.100 0.001 0.000 0.772 51 P CB 0.332 32.010 31.700 -0.036 0.000 0.855 52 D N 0.671 121.127 120.400 0.093 0.000 2.368 52 D HA 0.056 4.694 4.640 -0.003 0.000 0.240 52 D C -0.156 176.264 176.300 0.200 0.000 1.169 52 D CA 0.529 54.641 54.000 0.186 0.000 0.906 52 D CB 0.001 40.921 40.800 0.199 0.000 1.187 52 D HN 0.263 nan 8.370 nan 0.000 0.435 53 Y N 0.247 120.612 120.300 0.108 0.000 2.299 53 Y HA 0.286 4.834 4.550 -0.003 0.000 0.326 53 Y C 0.484 176.466 175.900 0.136 0.000 1.164 53 Y CA -0.479 57.650 58.100 0.047 0.000 1.234 53 Y CB 0.842 39.253 38.460 -0.082 0.000 1.219 53 Y HN 0.154 nan 8.280 nan 0.000 0.497 54 L N 5.178 126.421 121.223 0.034 0.000 2.275 54 L HA 0.453 4.792 4.340 -0.003 0.000 0.288 54 L C -0.999 175.848 176.870 -0.039 0.000 1.046 54 L CA -0.317 54.416 54.840 -0.179 0.000 0.805 54 L CB 0.218 41.739 42.059 -0.895 0.000 1.193 54 L HN 0.693 nan 8.230 nan 0.000 0.426 55 N N 4.521 123.294 118.700 0.122 0.000 2.269 55 N HA 0.806 5.544 4.740 -0.003 0.000 0.304 55 N C -1.163 174.509 175.510 0.270 0.000 1.072 55 N CA -0.469 52.699 53.050 0.196 0.000 0.802 55 N CB 2.289 40.950 38.487 0.291 0.000 1.348 55 N HN 0.675 nan 8.380 nan 0.000 0.484 56 A N 0.379 123.334 122.820 0.226 0.000 2.602 56 A HA 0.859 5.177 4.320 -0.003 0.000 0.290 56 A C -1.654 176.065 177.584 0.225 0.000 1.114 56 A CA -0.653 51.570 52.037 0.310 0.000 0.683 56 A CB 1.450 20.654 19.000 0.341 0.000 1.281 56 A HN 0.663 nan 8.150 nan 0.000 0.416 57 A N -0.142 122.817 122.820 0.232 0.000 2.374 57 A HA 0.776 5.095 4.320 -0.003 0.000 0.317 57 A C -1.139 176.549 177.584 0.174 0.000 1.094 57 A CA -0.536 51.607 52.037 0.177 0.000 0.765 57 A CB 1.483 20.573 19.000 0.149 0.000 1.268 57 A HN 1.553 nan 8.150 nan 0.000 0.438 58 V N 1.017 121.021 119.914 0.151 0.000 2.588 58 V HA 0.680 4.798 4.120 -0.003 0.000 0.304 58 V C 0.320 176.452 176.094 0.064 0.000 1.042 58 V CA -0.444 61.916 62.300 0.101 0.000 0.877 58 V CB 1.605 33.466 31.823 0.063 0.000 0.996 58 V HN 1.276 nan 8.190 nan 0.000 0.425 59 A N 4.993 127.810 122.820 -0.004 0.000 2.260 59 A HA 0.800 5.118 4.320 -0.003 0.000 0.308 59 A C -0.899 176.521 177.584 -0.273 0.000 1.254 59 A CA -0.273 51.613 52.037 -0.251 0.000 0.874 59 A CB 0.506 19.387 19.000 -0.199 0.000 1.153 59 A HN 0.841 nan 8.150 nan 0.000 0.527 60 L N 2.225 123.238 121.223 -0.350 0.000 2.319 60 L HA 0.566 4.904 4.340 -0.003 0.000 0.281 60 L C -0.153 176.478 176.870 -0.397 0.000 1.005 60 L CA -0.389 54.265 54.840 -0.311 0.000 0.828 60 L CB 1.662 43.605 42.059 -0.194 0.000 1.227 60 L HN 0.734 nan 8.230 nan 0.000 0.415 61 E N 3.008 122.909 120.200 -0.497 0.000 2.290 61 E HA 0.483 4.831 4.350 -0.003 0.000 0.277 61 E C -0.918 175.503 176.600 -0.299 0.000 1.035 61 E CA 0.218 56.351 56.400 -0.445 0.000 0.873 61 E CB 0.921 30.287 29.700 -0.557 0.000 1.029 61 E HN 0.611 nan 8.360 nan 0.000 0.419 62 T N 2.120 116.544 114.554 -0.218 0.000 2.923 62 T HA 0.349 4.697 4.350 -0.003 0.000 0.311 62 T C 0.043 174.718 174.700 -0.042 0.000 1.183 62 T CA -0.054 61.985 62.100 -0.102 0.000 1.020 62 T CB 0.821 69.656 68.868 -0.056 0.000 1.165 62 T HN 0.404 nan 8.240 nan 0.000 0.482 63 S N 3.290 119.000 115.700 0.017 0.000 2.557 63 S HA 0.376 4.844 4.470 -0.003 0.000 0.223 63 S C 0.653 175.311 174.600 0.097 0.000 0.969 63 S CA -0.493 57.737 58.200 0.050 0.000 0.927 63 S CB -0.448 62.773 63.200 0.036 0.000 0.806 63 S HN 0.612 nan 8.310 nan 0.000 0.489 64 L N 2.161 123.459 121.223 0.124 0.000 2.467 64 L HA 0.480 4.818 4.340 -0.003 0.000 0.270 64 L C 0.990 177.986 176.870 0.210 0.000 1.205 64 L CA -0.470 54.460 54.840 0.149 0.000 0.828 64 L CB 0.214 42.363 42.059 0.151 0.000 1.101 64 L HN 0.303 nan 8.230 nan 0.000 0.479 65 A N 3.480 126.356 122.820 0.094 0.000 2.386 65 A HA 0.305 4.623 4.320 -0.003 0.000 0.248 65 A C -1.618 175.841 177.584 -0.209 0.000 1.082 65 A CA -1.111 50.913 52.037 -0.022 0.000 0.789 65 A CB -0.030 18.947 19.000 -0.038 0.000 1.025 65 A HN 0.601 nan 8.150 nan 0.000 0.490 66 P HA -0.173 nan 4.420 nan 0.000 0.216 66 P C 0.949 178.064 177.300 -0.308 0.000 1.153 66 P CA 1.649 64.216 63.100 -0.887 0.000 0.858 66 P CB 0.136 31.276 31.700 -0.932 0.000 0.789 67 E N -0.694 119.388 120.200 -0.196 0.000 2.347 67 E HA -0.131 4.217 4.350 -0.003 0.000 0.196 67 E C 1.827 178.403 176.600 -0.041 0.000 1.008 67 E CA 0.532 56.876 56.400 -0.093 0.000 0.852 67 E CB -0.176 29.479 29.700 -0.075 0.000 0.783 67 E HN 0.456 nan 8.360 nan 0.000 0.505 68 E N 0.548 120.736 120.200 -0.020 0.000 2.072 68 E HA -0.163 4.185 4.350 -0.003 0.000 0.190 68 E C 2.058 178.743 176.600 0.142 0.000 0.982 68 E CA 0.450 56.880 56.400 0.049 0.000 0.803 68 E CB 0.011 29.759 29.700 0.080 0.000 0.755 68 E HN 0.090 nan 8.360 nan 0.000 0.453 69 L N 1.256 122.560 121.223 0.134 0.000 2.046 69 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 69 L C 2.178 179.138 176.870 0.149 0.000 1.077 69 L CA 1.268 56.223 54.840 0.192 0.000 0.747 69 L CB -0.463 41.730 42.059 0.223 0.000 0.896 69 L HN 0.127 nan 8.230 nan 0.000 0.432 70 L N 0.105 121.371 121.223 0.071 0.000 2.042 70 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 70 L C 2.231 179.122 176.870 0.035 0.000 1.076 70 L CA 1.733 56.604 54.840 0.051 0.000 0.749 70 L CB -1.097 40.970 42.059 0.014 0.000 0.893 70 L HN 0.376 nan 8.230 nan 0.000 0.432 71 N N -0.707 117.989 118.700 -0.005 0.000 2.061 71 N HA -0.227 4.511 4.740 -0.003 0.000 0.193 71 N C 1.876 177.316 175.510 -0.115 0.000 1.030 71 N CA 1.809 54.806 53.050 -0.089 0.000 0.856 71 N CB -0.567 37.814 38.487 -0.176 0.000 1.023 71 N HN 0.564 nan 8.380 nan 0.000 0.424 72 H N 0.101 119.186 119.070 0.024 0.000 2.363 72 H HA -0.019 4.535 4.556 -0.003 0.000 0.301 72 H C 2.126 177.471 175.328 0.029 0.000 1.074 72 H CA 1.907 57.970 56.048 0.026 0.000 1.354 72 H CB -0.437 29.343 29.762 0.030 0.000 1.397 72 H HN 0.433 nan 8.280 nan 0.000 0.516 73 T N -0.895 113.750 114.554 0.152 0.000 2.788 73 T HA -0.190 4.158 4.350 -0.003 0.000 0.268 73 T C 2.020 176.762 174.700 0.070 0.000 1.044 73 T CA 1.487 63.648 62.100 0.103 0.000 1.139 73 T CB -0.188 68.740 68.868 0.100 0.000 0.867 73 T HN 0.296 nan 8.240 nan 0.000 0.454 74 Q N 0.917 120.748 119.800 0.051 0.000 2.084 74 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 74 Q C 2.638 178.651 176.000 0.021 0.000 0.978 74 Q CA 1.278 57.100 55.803 0.031 0.000 0.844 74 Q CB -0.151 28.596 28.738 0.014 0.000 0.898 74 Q HN 0.627 nan 8.270 nan 0.000 0.426 75 R N 0.173 120.680 120.500 0.011 0.000 2.073 75 R HA -0.153 4.185 4.340 -0.003 0.000 0.234 75 R C 2.134 178.451 176.300 0.028 0.000 1.134 75 R CA 1.701 57.806 56.100 0.008 0.000 0.952 75 R CB -0.332 29.963 30.300 -0.008 0.000 0.850 75 R HN 0.344 nan 8.270 nan 0.000 0.433 76 I N 0.916 121.515 120.570 0.049 0.000 2.226 76 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 76 I C 2.172 178.305 176.117 0.027 0.000 1.100 76 I CA 1.431 62.757 61.300 0.043 0.000 1.374 76 I CB -0.317 37.715 38.000 0.054 0.000 1.057 76 I HN 0.311 nan 8.210 nan 0.000 0.413 77 E N 0.757 120.975 120.200 0.030 0.000 2.118 77 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 77 E C 2.330 178.938 176.600 0.013 0.000 0.992 77 E CA 1.202 57.615 56.400 0.023 0.000 0.804 77 E CB -0.114 29.605 29.700 0.033 0.000 0.741 77 E HN 0.508 nan 8.360 nan 0.000 0.458 78 L N 0.474 121.705 121.223 0.013 0.000 2.072 78 L HA -0.190 4.148 4.340 -0.003 0.000 0.205 78 L C 2.468 179.340 176.870 0.004 0.000 1.079 78 L CA 1.125 55.970 54.840 0.007 0.000 0.752 78 L CB -0.227 41.835 42.059 0.006 0.000 0.906 78 L HN 0.112 nan 8.230 nan 0.000 0.436 79 Q N -0.846 118.958 119.800 0.007 0.000 2.187 79 Q HA -0.116 4.223 4.340 -0.003 0.000 0.199 79 Q C 1.785 177.785 176.000 -0.000 0.000 0.957 79 Q CA 0.823 56.630 55.803 0.005 0.000 0.857 79 Q CB 0.237 28.982 28.738 0.012 0.000 0.929 79 Q HN 0.440 nan 8.270 nan 0.000 0.453 80 Q N -1.040 118.759 119.800 -0.002 0.000 2.317 80 Q HA 0.245 4.583 4.340 -0.003 0.000 0.220 80 Q C 0.508 176.496 176.000 -0.020 0.000 0.873 80 Q CA 0.466 56.262 55.803 -0.011 0.000 0.936 80 Q CB 1.672 30.403 28.738 -0.011 0.000 1.105 80 Q HN 0.222 nan 8.270 nan 0.000 0.520 81 G N 0.889 109.679 108.800 -0.016 0.000 2.866 81 G HA2 0.722 4.680 3.960 -0.003 0.000 0.289 81 G HA3 0.722 4.680 3.960 -0.003 0.000 0.289 81 G C -1.103 173.785 174.900 -0.020 0.000 1.396 81 G CA -0.769 44.317 45.100 -0.024 0.000 0.848 81 G HN 0.107 nan 8.290 nan 0.000 0.515 82 R N -1.976 118.508 120.500 -0.027 0.000 2.752 82 R HA 0.693 5.032 4.340 -0.003 0.000 0.271 82 R C -0.792 175.487 176.300 -0.036 0.000 1.026 82 R CA -0.809 55.275 56.100 -0.027 0.000 0.901 82 R CB 1.184 31.465 30.300 -0.031 0.000 1.243 82 R HN 0.989 nan 8.270 nan 0.000 0.463 83 V N -0.478 119.413 119.914 -0.038 0.000 2.904 83 V HA 0.556 4.674 4.120 -0.003 0.000 0.305 83 V C -0.096 175.949 176.094 -0.082 0.000 1.067 83 V CA -1.064 61.200 62.300 -0.060 0.000 1.044 83 V CB 1.068 32.857 31.823 -0.056 0.000 1.050 83 V HN 0.640 nan 8.190 nan 0.000 0.475 84 R N 2.584 123.012 120.500 -0.120 0.000 2.298 84 R HA 0.206 4.544 4.340 -0.003 0.000 0.310 84 R C 1.337 177.549 176.300 -0.147 0.000 1.068 84 R CA 0.046 56.067 56.100 -0.131 0.000 0.957 84 R CB 0.962 31.168 30.300 -0.157 0.000 1.003 84 R HN 1.013 nan 8.270 nan 0.000 0.454 85 K N 1.810 122.149 120.400 -0.102 0.000 2.211 85 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 85 K C 1.406 177.947 176.600 -0.100 0.000 1.047 85 K CA 1.762 58.001 56.287 -0.081 0.000 0.935 85 K CB 0.022 32.493 32.500 -0.049 0.000 0.728 85 K HN 0.455 nan 8.250 nan 0.000 0.452 86 A N 1.188 123.931 122.820 -0.128 0.000 2.030 86 A HA -0.038 4.280 4.320 -0.003 0.000 0.215 86 A C 0.997 178.409 177.584 -0.288 0.000 1.164 86 A CA 0.681 52.641 52.037 -0.128 0.000 0.697 86 A CB 0.020 18.968 19.000 -0.087 0.000 0.827 86 A HN 0.473 nan 8.150 nan 0.000 0.457 87 E N -0.264 119.651 120.200 -0.475 0.000 3.651 87 E HA 0.252 4.600 4.350 -0.003 0.000 0.220 87 E C 0.504 176.513 176.600 -0.984 0.000 1.222 87 E CA -0.374 55.389 56.400 -1.062 0.000 1.114 87 E CB 0.109 29.349 29.700 -0.768 0.000 1.278 87 E HN 0.389 nan 8.360 nan 0.000 0.412 88 R N 0.692 120.794 120.500 -0.664 0.000 2.120 88 R HA -0.130 4.208 4.340 -0.003 0.000 0.234 88 R C 1.389 177.603 176.300 -0.143 0.000 1.123 88 R CA 1.913 57.862 56.100 -0.252 0.000 0.975 88 R CB -0.113 30.167 30.300 -0.034 0.000 0.866 88 R HN 0.531 nan 8.270 nan 0.000 0.446 89 W N 0.639 121.951 121.300 0.020 0.000 2.595 89 W HA 0.201 4.859 4.660 -0.003 0.000 0.257 89 W C 0.929 177.467 176.519 0.033 0.000 1.267 89 W CA 0.069 57.428 57.345 0.023 0.000 1.300 89 W CB -0.695 28.777 29.460 0.020 0.000 1.120 89 W HN -0.148 nan 8.180 nan 0.000 0.618 90 G N 1.617 110.139 108.800 -0.462 0.000 2.631 90 G HA2 0.325 4.283 3.960 -0.003 0.000 0.271 90 G HA3 0.325 4.283 3.960 -0.003 0.000 0.271 90 G C -2.264 172.604 174.900 -0.053 0.000 1.302 90 G CA -1.075 43.896 45.100 -0.216 0.000 1.002 90 G HN -0.100 nan 8.290 nan 0.000 0.519 91 P HA 0.191 nan 4.420 nan 0.000 0.269 91 P C 0.114 177.415 177.300 0.003 0.000 1.209 91 P CA -0.018 63.109 63.100 0.046 0.000 0.776 91 P CB 0.591 32.351 31.700 0.099 0.000 0.876 92 R N 0.317 120.829 120.500 0.020 0.000 2.649 92 R HA 0.196 4.534 4.340 -0.003 0.000 0.270 92 R C 1.724 178.013 176.300 -0.018 0.000 1.105 92 R CA -0.005 56.092 56.100 -0.005 0.000 1.193 92 R CB -0.203 30.103 30.300 0.010 0.000 1.120 92 R HN 0.515 nan 8.270 nan 0.000 0.561 93 T N -1.254 113.274 114.554 -0.043 0.000 2.821 93 T HA -0.077 4.271 4.350 -0.003 0.000 0.267 93 T C 0.739 175.399 174.700 -0.067 0.000 1.046 93 T CA 0.608 62.664 62.100 -0.073 0.000 1.139 93 T CB 0.020 68.841 68.868 -0.078 0.000 0.871 93 T HN 0.247 nan 8.240 nan 0.000 0.454 94 L N 1.424 122.626 121.223 -0.035 0.000 2.333 94 L HA 0.769 5.107 4.340 -0.003 0.000 0.280 94 L C -0.813 176.068 176.870 0.019 0.000 1.004 94 L CA -1.227 53.600 54.840 -0.022 0.000 0.820 94 L CB 1.388 43.430 42.059 -0.029 0.000 1.247 94 L HN 0.269 nan 8.230 nan 0.000 0.416 95 A N 6.430 129.276 122.820 0.043 0.000 2.318 95 A HA 0.767 5.085 4.320 -0.003 0.000 0.317 95 A C -1.319 176.311 177.584 0.076 0.000 1.159 95 A CA -0.469 51.614 52.037 0.078 0.000 0.799 95 A CB 0.663 19.734 19.000 0.118 0.000 1.194 95 A HN 0.700 nan 8.150 nan 0.000 0.479 96 L N 3.118 124.390 121.223 0.081 0.000 2.319 96 L HA 0.441 4.779 4.340 -0.003 0.000 0.281 96 L C -0.986 175.951 176.870 0.111 0.000 1.005 96 L CA -0.507 54.384 54.840 0.085 0.000 0.828 96 L CB 1.704 43.806 42.059 0.072 0.000 1.227 96 L HN 0.636 nan 8.230 nan 0.000 0.415 97 D N 4.441 124.914 120.400 0.121 0.000 2.375 97 D HA 0.410 5.048 4.640 -0.003 0.000 0.247 97 D C -0.186 176.207 176.300 0.156 0.000 1.061 97 D CA -0.425 53.671 54.000 0.160 0.000 0.834 97 D CB 3.107 44.011 40.800 0.174 0.000 1.247 97 D HN 0.327 nan 8.370 nan 0.000 0.489 98 I N 3.213 123.891 120.570 0.179 0.000 2.389 98 I HA 0.034 4.202 4.170 -0.003 0.000 0.295 98 I C 1.846 178.091 176.117 0.214 0.000 1.117 98 I CA 0.011 61.423 61.300 0.187 0.000 1.317 98 I CB 0.524 38.639 38.000 0.192 0.000 1.431 98 I HN 0.294 nan 8.210 nan 0.000 0.521 99 M N 5.683 125.396 119.600 0.190 0.000 2.160 99 M HA 0.103 4.581 4.480 -0.003 0.000 0.264 99 M C 0.230 176.653 176.300 0.205 0.000 1.073 99 M CA 1.501 56.911 55.300 0.184 0.000 1.142 99 M CB 0.203 32.861 32.600 0.097 0.000 1.358 99 M HN 0.406 nan 8.290 nan 0.000 0.422 100 L N -1.564 119.788 121.223 0.214 0.000 2.434 100 L HA 0.445 4.783 4.340 -0.003 0.000 0.260 100 L C -1.553 175.467 176.870 0.251 0.000 0.983 100 L CA -0.662 54.306 54.840 0.213 0.000 0.820 100 L CB 2.759 44.908 42.059 0.151 0.000 1.361 100 L HN -0.085 nan 8.230 nan 0.000 0.410 101 F N 1.798 121.793 119.950 0.076 0.000 2.646 101 F HA 0.620 5.145 4.527 -0.002 0.000 0.364 101 F C 0.807 176.623 175.800 0.027 0.000 1.137 101 F CA 0.293 58.314 58.000 0.035 0.000 1.085 101 F CB 0.961 39.981 39.000 0.033 0.000 1.331 101 F HN 0.680 nan 8.300 nan 0.000 0.472 102 G N 5.029 113.714 108.800 -0.191 0.000 2.627 102 G HA2 -0.423 3.535 3.960 -0.003 0.000 0.312 102 G HA3 -0.423 3.535 3.960 -0.003 0.000 0.312 102 G C 0.675 175.602 174.900 0.045 0.000 1.299 102 G CA 0.581 45.632 45.100 -0.082 0.000 0.989 102 G HN 0.751 nan 8.290 nan 0.000 0.547 103 N N 1.411 120.150 118.700 0.064 0.000 2.251 103 N HA 0.092 4.830 4.740 -0.003 0.000 0.217 103 N C 0.092 175.666 175.510 0.107 0.000 1.124 103 N CA 0.103 53.197 53.050 0.074 0.000 0.843 103 N CB 0.047 38.566 38.487 0.052 0.000 1.024 103 N HN 0.626 nan 8.380 nan 0.000 0.501 104 E N 0.562 120.856 120.200 0.157 0.000 2.354 104 E HA 0.159 4.507 4.350 -0.003 0.000 0.269 104 E C -0.603 176.075 176.600 0.130 0.000 1.036 104 E CA -0.175 56.318 56.400 0.154 0.000 0.876 104 E CB 2.195 32.025 29.700 0.217 0.000 1.009 104 E HN -0.065 nan 8.360 nan 0.000 0.416 105 V N 4.663 124.632 119.914 0.092 0.000 2.417 105 V HA 0.406 4.524 4.120 -0.003 0.000 0.291 105 V C -0.142 175.982 176.094 0.049 0.000 1.024 105 V CA -0.509 61.838 62.300 0.078 0.000 0.861 105 V CB 0.973 32.836 31.823 0.066 0.000 0.985 105 V HN 0.501 nan 8.190 nan 0.000 0.436 106 I N 4.321 124.916 120.570 0.042 0.000 2.533 106 I HA 0.475 4.643 4.170 -0.003 0.000 0.290 106 I C -0.167 175.956 176.117 0.010 0.000 1.056 106 I CA -0.265 61.041 61.300 0.010 0.000 1.057 106 I CB 1.973 39.961 38.000 -0.020 0.000 1.240 106 I HN 0.622 nan 8.210 nan 0.000 0.423 107 N N 4.780 123.479 118.700 -0.001 0.000 2.725 107 N HA 0.260 4.998 4.740 -0.003 0.000 0.248 107 N C -1.014 174.487 175.510 -0.015 0.000 1.402 107 N CA -0.131 52.916 53.050 -0.005 0.000 0.766 107 N CB 0.944 39.430 38.487 -0.001 0.000 1.223 107 N HN 0.796 nan 8.380 nan 0.000 0.515 108 T N -2.086 112.456 114.554 -0.021 0.000 2.905 108 T HA 0.305 4.653 4.350 -0.003 0.000 0.283 108 T C 1.069 175.753 174.700 -0.026 0.000 1.031 108 T CA -0.527 61.559 62.100 -0.024 0.000 1.002 108 T CB 1.961 70.813 68.868 -0.028 0.000 1.200 108 T HN 0.156 nan 8.240 nan 0.000 0.560 109 E N -0.275 119.910 120.200 -0.024 0.000 2.118 109 E HA -0.130 4.218 4.350 -0.003 0.000 0.195 109 E C 2.186 178.772 176.600 -0.024 0.000 0.992 109 E CA 1.008 57.393 56.400 -0.025 0.000 0.804 109 E CB 0.055 29.742 29.700 -0.021 0.000 0.741 109 E HN 0.478 nan 8.360 nan 0.000 0.458 110 R N -0.840 119.647 120.500 -0.021 0.000 2.189 110 R HA 0.126 4.464 4.340 -0.003 0.000 0.203 110 R C -0.075 176.218 176.300 -0.012 0.000 1.012 110 R CA 0.129 56.219 56.100 -0.016 0.000 1.015 110 R CB 0.466 30.756 30.300 -0.016 0.000 0.938 110 R HN -0.020 nan 8.270 nan 0.000 0.472 111 L N 0.202 121.415 121.223 -0.017 0.000 2.505 111 L HA 0.346 4.684 4.340 -0.003 0.000 0.266 111 L C -1.493 175.374 176.870 -0.006 0.000 0.954 111 L CA -0.082 54.753 54.840 -0.008 0.000 0.852 111 L CB 2.575 44.621 42.059 -0.022 0.000 1.282 111 L HN -0.208 nan 8.230 nan 0.000 0.403 112 T N 4.294 118.853 114.554 0.009 0.000 2.815 112 T HA 0.757 5.105 4.350 -0.003 0.000 0.289 112 T C -1.094 173.643 174.700 0.063 0.000 1.000 112 T CA -0.368 61.744 62.100 0.020 0.000 0.958 112 T CB 1.326 70.193 68.868 -0.001 0.000 0.944 112 T HN 0.333 nan 8.240 nan 0.000 0.442 113 V N 6.092 126.052 119.914 0.077 0.000 2.760 113 V HA 0.444 4.562 4.120 -0.003 0.000 0.309 113 V C -2.400 173.771 176.094 0.128 0.000 1.077 113 V CA -2.359 60.016 62.300 0.125 0.000 0.910 113 V CB 2.221 34.122 31.823 0.131 0.000 1.008 113 V HN 0.609 nan 8.190 nan 0.000 0.424 114 P HA 0.036 nan 4.420 nan 0.000 0.269 114 P C -0.197 177.227 177.300 0.206 0.000 1.217 114 P CA -0.048 63.181 63.100 0.215 0.000 0.783 114 P CB 0.218 32.087 31.700 0.282 0.000 0.898 115 H N 2.654 121.804 119.070 0.134 0.000 3.094 115 H HA -0.132 4.421 4.556 -0.003 0.000 0.320 115 H C 0.882 176.256 175.328 0.077 0.000 1.000 115 H CA 0.503 56.622 56.048 0.119 0.000 1.413 115 H CB 0.343 30.142 29.762 0.061 0.000 1.405 115 H HN 0.508 nan 8.280 nan 0.000 0.586 116 Y N 3.207 123.328 120.300 -0.297 0.000 2.315 116 Y HA -0.120 4.428 4.550 -0.003 0.000 0.288 116 Y C 1.093 176.993 175.900 0.001 0.000 1.154 116 Y CA 1.437 59.460 58.100 -0.128 0.000 1.229 116 Y CB -0.004 38.351 38.460 -0.175 0.000 0.980 116 Y HN 0.531 nan 8.280 nan 0.000 0.540 117 D N -0.271 119.752 120.400 -0.628 0.000 2.500 117 D HA 0.035 4.673 4.640 -0.003 0.000 0.217 117 D C 1.905 178.092 176.300 -0.187 0.000 1.159 117 D CA 0.460 54.167 54.000 -0.487 0.000 0.828 117 D CB -0.206 40.101 40.800 -0.822 0.000 1.039 117 D HN 0.492 nan 8.370 nan 0.000 0.512 118 M N -0.734 118.847 119.600 -0.032 0.000 2.279 118 M HA -0.064 4.414 4.480 -0.003 0.000 0.264 118 M C 1.262 177.430 176.300 -0.220 0.000 1.062 118 M CA 1.299 56.488 55.300 -0.185 0.000 1.099 118 M CB -0.317 32.231 32.600 -0.086 0.000 1.394 118 M HN -0.200 nan 8.290 nan 0.000 0.426 119 K N 0.686 120.976 120.400 -0.182 0.000 2.439 119 K HA 0.031 4.349 4.320 -0.003 0.000 0.197 119 K C 0.705 177.274 176.600 -0.053 0.000 1.041 119 K CA 0.622 56.788 56.287 -0.201 0.000 0.970 119 K CB -0.193 32.138 32.500 -0.282 0.000 0.773 119 K HN 0.520 nan 8.250 nan 0.000 0.479 120 N N 0.820 119.487 118.700 -0.055 0.000 2.236 120 N HA 0.028 4.766 4.740 -0.003 0.000 0.196 120 N C -0.414 175.144 175.510 0.081 0.000 1.114 120 N CA 0.230 53.329 53.050 0.080 0.000 0.859 120 N CB 0.675 39.163 38.487 0.002 0.000 0.982 120 N HN 0.051 nan 8.380 nan 0.000 0.493 121 R N 0.005 120.371 120.500 -0.223 0.000 2.310 121 R HA 0.318 4.656 4.340 -0.003 0.000 0.316 121 R C 1.114 177.001 176.300 -0.689 0.000 1.004 121 R CA -0.364 55.445 56.100 -0.485 0.000 0.900 121 R CB 1.097 30.830 30.300 -0.945 0.000 1.152 121 R HN -0.039 nan 8.270 nan 0.000 0.513 122 G N 2.631 111.159 108.800 -0.454 0.000 2.450 122 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.220 122 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.220 122 G C 1.111 175.911 174.900 -0.167 0.000 1.130 122 G CA 0.640 45.465 45.100 -0.459 0.000 0.760 122 G HN 0.671 nan 8.290 nan 0.000 0.557 123 F N -0.316 119.600 119.950 -0.057 0.000 2.451 123 F HA 0.259 4.784 4.527 -0.003 0.000 0.299 123 F C 2.302 178.054 175.800 -0.080 0.000 1.101 123 F CA 0.664 58.642 58.000 -0.036 0.000 1.436 123 F CB -0.255 38.730 39.000 -0.025 0.000 1.074 123 F HN 0.094 nan 8.300 nan 0.000 0.553 124 M N -0.065 119.196 119.600 -0.565 0.000 2.552 124 M HA 0.129 4.607 4.480 -0.003 0.000 0.264 124 M C 2.079 178.199 176.300 -0.299 0.000 1.159 124 M CA 0.791 55.857 55.300 -0.390 0.000 1.176 124 M CB -0.286 31.979 32.600 -0.559 0.000 1.327 124 M HN 0.213 nan 8.290 nan 0.000 0.481 125 L N -1.201 119.758 121.223 -0.440 0.000 2.072 125 L HA -0.115 4.223 4.340 -0.003 0.000 0.205 125 L C 2.174 178.825 176.870 -0.365 0.000 1.079 125 L CA 1.483 56.043 54.840 -0.467 0.000 0.752 125 L CB -0.506 41.079 42.059 -0.789 0.000 0.906 125 L HN 0.392 nan 8.230 nan 0.000 0.436 126 W N 0.603 121.730 121.300 -0.288 0.000 2.379 126 W HA -0.084 4.574 4.660 -0.004 0.000 0.307 126 W C -0.280 176.134 176.519 -0.176 0.000 1.200 126 W CA 0.486 57.701 57.345 -0.218 0.000 1.297 126 W CB -1.536 27.731 29.460 -0.322 0.000 1.140 126 W HN 0.085 nan 8.180 nan 0.000 0.507 127 P HA -0.186 nan 4.420 nan 0.000 0.217 127 P C 1.683 179.046 177.300 0.105 0.000 1.150 127 P CA 1.206 64.350 63.100 0.073 0.000 0.832 127 P CB -0.216 31.563 31.700 0.132 0.000 0.787 128 L N -1.126 120.106 121.223 0.014 0.000 2.012 128 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 128 L C 2.190 179.031 176.870 -0.048 0.000 1.073 128 L CA 1.802 56.597 54.840 -0.074 0.000 0.748 128 L CB -1.556 40.392 42.059 -0.185 0.000 0.891 128 L HN -0.127 nan 8.230 nan 0.000 0.431 129 F N 0.515 120.387 119.950 -0.131 0.000 2.216 129 F HA -0.198 4.327 4.527 -0.002 0.000 0.300 129 F C 2.465 178.280 175.800 0.025 0.000 1.085 129 F CA 1.879 59.828 58.000 -0.085 0.000 1.326 129 F CB -0.286 38.646 39.000 -0.114 0.000 1.027 129 F HN 0.370 nan 8.300 nan 0.000 0.497 130 E N 0.653 120.892 120.200 0.065 0.000 2.077 130 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 130 E C 2.134 178.699 176.600 -0.059 0.000 0.989 130 E CA 1.951 58.361 56.400 0.017 0.000 0.800 130 E CB -0.343 29.483 29.700 0.211 0.000 0.746 130 E HN 0.684 nan 8.360 nan 0.000 0.452 131 I N -3.353 117.205 120.570 -0.021 0.000 3.645 131 I HA 0.314 4.482 4.170 -0.003 0.000 0.300 131 I C 0.806 176.900 176.117 -0.038 0.000 1.260 131 I CA 0.265 61.565 61.300 -0.001 0.000 1.365 131 I CB 0.772 38.824 38.000 0.086 0.000 1.077 131 I HN -0.002 nan 8.210 nan 0.000 0.439 132 A N 2.393 125.131 122.820 -0.137 0.000 3.410 132 A HA 0.498 4.816 4.320 -0.003 0.000 0.276 132 A C -1.932 175.521 177.584 -0.219 0.000 0.995 132 A CA -0.766 51.169 52.037 -0.170 0.000 0.934 132 A CB -0.187 18.635 19.000 -0.298 0.000 1.191 132 A HN 0.099 nan 8.150 nan 0.000 0.511 133 P HA -0.127 nan 4.420 nan 0.000 0.222 133 P C 0.429 177.688 177.300 -0.069 0.000 1.147 133 P CA 1.240 64.075 63.100 -0.442 0.000 0.790 133 P CB 0.401 31.724 31.700 -0.628 0.000 0.780 134 E N -0.414 119.743 120.200 -0.072 0.000 2.444 134 E HA 0.123 4.471 4.350 -0.003 0.000 0.191 134 E C 0.762 177.341 176.600 -0.035 0.000 1.041 134 E CA -0.660 55.728 56.400 -0.020 0.000 0.883 134 E CB -0.480 29.206 29.700 -0.024 0.000 1.024 134 E HN 0.327 nan 8.360 nan 0.000 0.470 135 L N 1.371 122.544 121.223 -0.083 0.000 2.490 135 L HA 0.011 4.349 4.340 -0.003 0.000 0.274 135 L C -0.460 176.340 176.870 -0.117 0.000 1.201 135 L CA 0.009 54.751 54.840 -0.163 0.000 0.869 135 L CB 0.570 42.420 42.059 -0.348 0.000 1.123 135 L HN -0.233 nan 8.230 nan 0.000 0.484 136 V N 5.415 125.263 119.914 -0.109 0.000 2.540 136 V HA 0.346 4.464 4.120 -0.003 0.000 0.302 136 V C -0.071 175.992 176.094 -0.051 0.000 1.035 136 V CA -0.613 61.679 62.300 -0.013 0.000 0.873 136 V CB 1.469 33.307 31.823 0.024 0.000 0.992 136 V HN 0.496 nan 8.190 nan 0.000 0.428 137 F N 4.939 124.878 119.950 -0.018 0.000 2.440 137 F HA 0.290 4.816 4.527 -0.002 0.000 0.323 137 F C -0.987 174.820 175.800 0.010 0.000 1.192 137 F CA -1.343 56.653 58.000 -0.007 0.000 1.252 137 F CB 0.262 39.253 39.000 -0.015 0.000 1.214 137 F HN 0.356 nan 8.300 nan 0.000 0.578 138 P HA -0.176 nan 4.420 nan 0.000 0.218 138 P C 0.691 178.060 177.300 0.115 0.000 1.148 138 P CA 1.534 64.715 63.100 0.135 0.000 0.822 138 P CB -0.055 31.724 31.700 0.132 0.000 0.784 139 D N -2.015 118.463 120.400 0.129 0.000 2.349 139 D HA 0.061 4.699 4.640 -0.003 0.000 0.224 139 D C 1.451 177.791 176.300 0.065 0.000 1.029 139 D CA 0.742 54.786 54.000 0.074 0.000 0.879 139 D CB -0.822 40.001 40.800 0.039 0.000 0.906 139 D HN 0.246 nan 8.370 nan 0.000 0.528 140 G N -0.196 108.661 108.800 0.096 0.000 2.213 140 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.236 140 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.236 140 G C 0.038 174.987 174.900 0.082 0.000 0.991 140 G CA -0.057 45.088 45.100 0.074 0.000 0.629 140 G HN 0.429 nan 8.290 nan 0.000 0.517 141 E N 0.743 120.998 120.200 0.092 0.000 2.384 141 E HA 0.409 4.757 4.350 -0.003 0.000 0.266 141 E C 0.633 177.345 176.600 0.188 0.000 1.012 141 E CA 0.217 56.660 56.400 0.072 0.000 0.901 141 E CB 0.365 30.033 29.700 -0.052 0.000 0.967 141 E HN 0.445 nan 8.360 nan 0.000 0.435 142 M N 3.350 123.023 119.600 0.121 0.000 2.188 142 M HA 0.056 4.534 4.480 -0.003 0.000 0.357 142 M C 1.049 177.446 176.300 0.162 0.000 1.204 142 M CA -0.447 54.933 55.300 0.132 0.000 1.095 142 M CB 1.097 33.734 32.600 0.063 0.000 1.604 142 M HN 0.494 nan 8.290 nan 0.000 0.464 143 L N 4.727 126.069 121.223 0.199 0.000 2.043 143 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 143 L C 2.648 179.516 176.870 -0.003 0.000 1.075 143 L CA 2.162 57.102 54.840 0.167 0.000 0.752 143 L CB -0.584 41.523 42.059 0.080 0.000 0.891 143 L HN 0.814 nan 8.230 nan 0.000 0.432 144 R N -1.013 119.507 120.500 0.033 0.000 2.105 144 R HA -0.249 4.089 4.340 -0.003 0.000 0.239 144 R C 2.180 178.441 176.300 -0.064 0.000 1.135 144 R CA 1.751 57.822 56.100 -0.049 0.000 0.967 144 R CB -0.861 29.494 30.300 0.090 0.000 0.861 144 R HN 0.421 nan 8.270 nan 0.000 0.442 145 Q N 1.177 120.967 119.800 -0.018 0.000 2.083 145 Q HA 0.011 4.349 4.340 -0.003 0.000 0.198 145 Q C 2.039 178.037 176.000 -0.004 0.000 0.969 145 Q CA 1.602 57.400 55.803 -0.009 0.000 0.838 145 Q CB -0.093 28.639 28.738 -0.009 0.000 0.900 145 Q HN 0.513 nan 8.270 nan 0.000 0.436 146 I N -0.251 120.301 120.570 -0.030 0.000 2.163 146 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 146 I C 2.029 178.153 176.117 0.012 0.000 1.085 146 I CA 1.097 62.378 61.300 -0.031 0.000 1.347 146 I CB -0.298 37.653 38.000 -0.081 0.000 1.044 146 I HN 0.218 nan 8.210 nan 0.000 0.408 147 L N -0.506 120.634 121.223 -0.139 0.000 2.083 147 L HA -0.248 4.090 4.340 -0.003 0.000 0.209 147 L C 2.741 179.584 176.870 -0.044 0.000 1.083 147 L CA 1.240 55.953 54.840 -0.212 0.000 0.752 147 L CB -0.781 40.787 42.059 -0.818 0.000 0.899 147 L HN 0.403 nan 8.230 nan 0.000 0.433 148 H N -0.244 118.750 119.070 -0.127 0.000 2.284 148 H HA -0.114 4.440 4.556 -0.003 0.000 0.304 148 H C 2.135 177.439 175.328 -0.040 0.000 1.069 148 H CA 2.008 58.020 56.048 -0.060 0.000 1.327 148 H CB 0.212 29.938 29.762 -0.059 0.000 1.387 148 H HN 0.196 nan 8.280 nan 0.000 0.498 149 T N 1.148 115.773 114.554 0.118 0.000 2.746 149 T HA -0.094 4.254 4.350 -0.003 0.000 0.267 149 T C 2.021 176.687 174.700 -0.058 0.000 1.039 149 T CA 1.151 63.275 62.100 0.041 0.000 1.142 149 T CB -0.048 68.831 68.868 0.019 0.000 0.866 149 T HN 0.379 nan 8.240 nan 0.000 0.444 150 R N 0.849 121.292 120.500 -0.095 0.000 2.299 150 R HA 0.404 4.742 4.340 -0.003 0.000 0.197 150 R C 1.259 177.329 176.300 -0.383 0.000 0.971 150 R CA 0.469 56.408 56.100 -0.268 0.000 1.030 150 R CB -0.089 30.003 30.300 -0.346 0.000 0.932 150 R HN 0.322 nan 8.270 nan 0.000 0.477 151 A N 1.135 123.836 122.820 -0.197 0.000 2.739 151 A HA -0.212 4.106 4.320 -0.003 0.000 0.296 151 A C -0.134 177.395 177.584 -0.093 0.000 1.488 151 A CA 0.377 52.333 52.037 -0.134 0.000 0.746 151 A CB -2.481 16.435 19.000 -0.140 0.000 1.047 151 A HN 0.300 nan 8.150 nan 0.000 0.477 152 F N 1.086 121.053 119.950 0.028 0.000 2.563 152 F HA 0.241 4.766 4.527 -0.003 0.000 0.363 152 F C 1.145 177.106 175.800 0.270 0.000 1.123 152 F CA 0.615 58.703 58.000 0.147 0.000 1.307 152 F CB 0.415 39.510 39.000 0.158 0.000 1.115 152 F HN 0.371 nan 8.300 nan 0.000 0.592 153 D N 2.984 123.609 120.400 0.375 0.000 2.382 153 D HA 0.089 4.727 4.640 -0.003 0.000 0.245 153 D C 0.137 176.536 176.300 0.165 0.000 1.120 153 D CA -0.058 54.069 54.000 0.212 0.000 0.890 153 D CB 0.722 41.596 40.800 0.124 0.000 1.201 153 D HN 0.384 nan 8.370 nan 0.000 0.433 154 K N 0.876 121.147 120.400 -0.216 0.000 2.180 154 K HA 0.313 4.631 4.320 -0.003 0.000 0.251 154 K C 0.188 176.555 176.600 -0.388 0.000 1.014 154 K CA -0.443 55.370 56.287 -0.789 0.000 0.913 154 K CB 0.723 32.770 32.500 -0.755 0.000 1.008 154 K HN 0.237 nan 8.250 nan 0.000 0.490 155 L N 1.527 122.503 121.223 -0.412 0.000 2.375 155 L HA 0.252 4.590 4.340 -0.003 0.000 0.268 155 L C 0.041 176.959 176.870 0.080 0.000 1.058 155 L CA -0.738 54.071 54.840 -0.053 0.000 0.803 155 L CB 1.173 43.243 42.059 0.020 0.000 1.212 155 L HN 0.628 nan 8.230 nan 0.000 0.451 156 N N 1.002 119.783 118.700 0.136 0.000 2.530 156 N HA 0.162 4.901 4.740 -0.003 0.000 0.277 156 N C -0.671 174.969 175.510 0.217 0.000 1.168 156 N CA -0.738 52.388 53.050 0.126 0.000 0.979 156 N CB 0.858 39.381 38.487 0.060 0.000 1.141 156 N HN 0.350 nan 8.380 nan 0.000 0.459 157 K N 0.985 121.448 120.400 0.105 0.000 2.319 157 K HA -0.018 4.300 4.320 -0.003 0.000 0.265 157 K C 0.303 176.968 176.600 0.108 0.000 1.000 157 K CA -0.208 56.086 56.287 0.010 0.000 0.943 157 K CB 0.692 33.150 32.500 -0.070 0.000 0.950 157 K HN 0.586 nan 8.250 nan 0.000 0.485 158 W N 0.000 121.300 121.300 0.000 0.000 2.388 158 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 158 W CA 0.000 57.379 57.345 0.057 0.000 1.226 158 W CB 0.000 29.535 29.460 0.125 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535