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 3kuh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPAYDMKN 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 0.000 174.435 174.700 -0.441 0.000 1.109 1 T CA 0.000 61.894 62.100 -0.344 0.000 1.349 1 T CB 0.000 68.545 68.868 -0.539 0.000 0.612 2 V N 2.418 122.085 119.914 -0.411 0.000 2.368 2 V HA 0.667 4.993 4.120 0.344 0.000 0.266 2 V C 0.606 176.354 176.094 -0.577 0.000 1.045 2 V CA -0.467 61.547 62.300 -0.478 0.000 0.899 2 V CB 0.675 32.245 31.823 -0.421 0.000 1.006 2 V HN 1.092 nan 8.190 nan 0.000 0.470 3 A N 5.418 127.899 122.820 -0.566 0.000 2.290 3 A HA 0.751 5.277 4.320 0.344 0.000 0.310 3 A C -1.045 176.303 177.584 -0.394 0.000 1.202 3 A CA -0.359 51.445 52.037 -0.387 0.000 0.837 3 A CB 0.337 19.209 19.000 -0.213 0.000 1.139 3 A HN 0.706 nan 8.150 nan 0.000 0.509 4 Y N 2.678 122.954 120.300 -0.039 0.000 2.331 4 Y HA 0.454 5.210 4.550 0.343 0.000 0.338 4 Y C 0.116 176.039 175.900 0.039 0.000 0.976 4 Y CA -0.603 57.492 58.100 -0.009 0.000 1.137 4 Y CB 1.273 39.715 38.460 -0.029 0.000 1.172 4 Y HN 0.396 nan 8.280 nan 0.000 0.478 5 I N 3.311 123.987 120.570 0.177 0.000 2.406 5 I HA 0.499 4.875 4.170 0.344 0.000 0.290 5 I C 0.102 176.316 176.117 0.161 0.000 0.999 5 I CA -1.082 60.307 61.300 0.149 0.000 1.124 5 I CB 1.270 39.333 38.000 0.105 0.000 1.289 5 I HN 0.627 nan 8.210 nan 0.000 0.441 6 A N 7.722 130.638 122.820 0.159 0.000 2.327 6 A HA 0.779 5.306 4.320 0.344 0.000 0.283 6 A C -0.256 177.419 177.584 0.152 0.000 1.127 6 A CA -0.346 51.792 52.037 0.168 0.000 0.810 6 A CB 0.498 19.603 19.000 0.174 0.000 1.066 6 A HN 0.658 nan 8.150 nan 0.000 0.492 7 I N 1.709 122.369 120.570 0.150 0.000 2.433 7 I HA 0.601 4.977 4.170 0.344 0.000 0.292 7 I C 0.551 176.732 176.117 0.107 0.000 1.001 7 I CA -0.375 60.988 61.300 0.104 0.000 1.119 7 I CB 2.330 40.366 38.000 0.060 0.000 1.289 7 I HN 0.719 nan 8.210 nan 0.000 0.438 8 G N 2.750 111.609 108.800 0.099 0.000 2.620 8 G HA2 0.634 4.801 3.960 0.344 0.000 0.301 8 G HA3 0.634 4.801 3.960 0.344 0.000 0.301 8 G C -1.598 173.361 174.900 0.098 0.000 1.347 8 G CA -0.502 44.680 45.100 0.136 0.000 0.971 8 G HN 0.503 nan 8.290 nan 0.000 0.488 9 S N 0.110 115.839 115.700 0.049 0.000 2.543 9 S HA 0.504 5.181 4.470 0.344 0.000 0.273 9 S C -0.505 173.916 174.600 -0.299 0.000 1.152 9 S CA -0.632 57.499 58.200 -0.115 0.000 0.910 9 S CB 1.330 64.420 63.200 -0.184 0.000 1.105 9 S HN 1.041 nan 8.310 nan 0.000 0.465 10 N N 4.504 122.937 118.700 -0.444 0.000 2.232 10 N HA 0.270 5.216 4.740 0.344 0.000 0.240 10 N C -0.855 174.500 175.510 -0.259 0.000 1.307 10 N CA -0.167 52.585 53.050 -0.497 0.000 0.859 10 N CB -0.118 37.716 38.487 -1.089 0.000 1.260 10 N HN 0.501 nan 8.380 nan 0.000 0.501 11 L N -0.111 121.006 121.223 -0.176 0.000 2.350 11 L HA 0.730 5.277 4.340 0.344 0.000 0.260 11 L C 0.004 176.832 176.870 -0.071 0.000 1.015 11 L CA -1.051 53.730 54.840 -0.098 0.000 0.821 11 L CB 2.068 44.078 42.059 -0.081 0.000 1.370 11 L HN 0.057 nan 8.230 nan 0.000 0.416 12 A N 1.805 124.601 122.820 -0.041 0.000 2.667 12 A HA -0.131 4.395 4.320 0.344 0.000 0.298 12 A C 0.534 178.099 177.584 -0.031 0.000 1.483 12 A CA 1.008 53.027 52.037 -0.030 0.000 0.738 12 A CB -1.702 17.278 19.000 -0.033 0.000 1.067 12 A HN 1.375 nan 8.150 nan 0.000 0.451 13 S N -2.090 113.604 115.700 -0.011 0.000 3.634 13 S HA -0.048 4.629 4.470 0.344 0.000 0.501 13 S C -0.716 173.844 174.600 -0.066 0.000 0.789 13 S CA 0.559 58.762 58.200 0.006 0.000 1.378 13 S CB -0.710 62.496 63.200 0.010 0.000 0.896 13 S HN 0.629 nan 8.310 nan 0.000 0.703 14 P HA -0.128 nan 4.420 nan 0.000 0.216 14 P C 1.698 178.715 177.300 -0.472 0.000 1.150 14 P CA 0.903 63.806 63.100 -0.327 0.000 0.843 14 P CB 0.119 31.525 31.700 -0.491 0.000 0.787 15 L N 0.195 121.163 121.223 -0.425 0.000 2.046 15 L HA -0.159 4.387 4.340 0.344 0.000 0.208 15 L C 2.047 178.765 176.870 -0.253 0.000 1.077 15 L CA 1.932 56.518 54.840 -0.423 0.000 0.747 15 L CB -1.284 40.708 42.059 -0.111 0.000 0.896 15 L HN -0.045 nan 8.230 nan 0.000 0.432 16 E N -1.073 119.048 120.200 -0.131 0.000 2.077 16 E HA -0.236 4.320 4.350 0.344 0.000 0.193 16 E C 2.114 178.645 176.600 -0.114 0.000 0.989 16 E CA 1.172 57.521 56.400 -0.085 0.000 0.800 16 E CB -0.117 29.559 29.700 -0.041 0.000 0.746 16 E HN 0.569 nan 8.360 nan 0.000 0.452 17 Q N 0.269 119.981 119.800 -0.146 0.000 2.084 17 Q HA -0.126 4.421 4.340 0.344 0.000 0.202 17 Q C 2.431 178.331 176.000 -0.166 0.000 0.978 17 Q CA 1.051 56.772 55.803 -0.136 0.000 0.844 17 Q CB -0.351 28.303 28.738 -0.141 0.000 0.898 17 Q HN 0.226 nan 8.270 nan 0.000 0.426 18 V N 1.581 121.328 119.914 -0.279 0.000 2.548 18 V HA -0.210 4.117 4.120 0.344 0.000 0.249 18 V C 1.748 177.708 176.094 -0.224 0.000 1.055 18 V CA 1.555 63.658 62.300 -0.328 0.000 1.065 18 V CB -0.662 30.774 31.823 -0.645 0.000 0.681 18 V HN 0.402 nan 8.190 nan 0.000 0.462 19 N N 0.502 119.092 118.700 -0.184 0.000 2.142 19 N HA -0.112 4.834 4.740 0.344 0.000 0.186 19 N C 1.968 177.466 175.510 -0.021 0.000 1.023 19 N CA 1.157 54.181 53.050 -0.043 0.000 0.852 19 N CB -0.276 38.207 38.487 -0.007 0.000 0.998 19 N HN 0.470 nan 8.380 nan 0.000 0.424 20 A N 1.224 124.020 122.820 -0.040 0.000 1.902 20 A HA -0.007 4.520 4.320 0.344 0.000 0.217 20 A C 2.316 179.893 177.584 -0.012 0.000 1.181 20 A CA 1.635 53.660 52.037 -0.020 0.000 0.623 20 A CB -0.791 18.193 19.000 -0.026 0.000 0.818 20 A HN 0.344 nan 8.150 nan 0.000 0.443 21 A N -0.270 122.534 122.820 -0.027 0.000 1.902 21 A HA -0.026 4.500 4.320 0.344 0.000 0.217 21 A C 2.166 179.758 177.584 0.014 0.000 1.181 21 A CA 1.462 53.494 52.037 -0.008 0.000 0.623 21 A CB -0.576 18.411 19.000 -0.022 0.000 0.818 21 A HN 0.470 nan 8.150 nan 0.000 0.443 22 L N -0.591 120.643 121.223 0.019 0.000 2.046 22 L HA -0.202 4.345 4.340 0.344 0.000 0.208 22 L C 2.641 179.537 176.870 0.042 0.000 1.077 22 L CA 1.936 56.804 54.840 0.048 0.000 0.747 22 L CB -0.415 41.694 42.059 0.083 0.000 0.896 22 L HN 0.490 nan 8.230 nan 0.000 0.432 23 K N 0.493 120.913 120.400 0.034 0.000 2.032 23 K HA -0.217 4.309 4.320 0.344 0.000 0.209 23 K C 2.124 178.741 176.600 0.029 0.000 1.048 23 K CA 1.553 57.859 56.287 0.030 0.000 0.927 23 K CB -0.128 32.386 32.500 0.024 0.000 0.712 23 K HN 0.260 nan 8.250 nan 0.000 0.441 24 A N 1.291 124.127 122.820 0.028 0.000 1.933 24 A HA -0.101 4.426 4.320 0.344 0.000 0.218 24 A C 2.146 179.753 177.584 0.039 0.000 1.175 24 A CA 1.232 53.289 52.037 0.033 0.000 0.628 24 A CB -0.569 18.450 19.000 0.032 0.000 0.814 24 A HN 0.341 nan 8.150 nan 0.000 0.444 25 L N -0.648 120.597 121.223 0.037 0.000 2.046 25 L HA -0.147 4.400 4.340 0.344 0.000 0.208 25 L C 2.771 179.655 176.870 0.023 0.000 1.077 25 L CA 1.142 56.002 54.840 0.034 0.000 0.747 25 L CB -0.690 41.389 42.059 0.035 0.000 0.896 25 L HN 0.488 nan 8.230 nan 0.000 0.432 26 G N -0.957 107.861 108.800 0.030 0.000 2.470 26 G HA2 -0.210 3.956 3.960 0.344 0.000 0.220 26 G HA3 -0.210 3.956 3.960 0.344 0.000 0.220 26 G C 1.004 175.921 174.900 0.029 0.000 1.121 26 G CA 0.641 45.761 45.100 0.034 0.000 0.766 26 G HN 0.313 nan 8.290 nan 0.000 0.553 27 D N 0.144 120.559 120.400 0.026 0.000 2.340 27 D HA 0.111 4.957 4.640 0.344 0.000 0.220 27 D C 1.087 177.395 176.300 0.013 0.000 1.039 27 D CA -0.198 53.817 54.000 0.024 0.000 0.866 27 D CB 0.334 41.153 40.800 0.031 0.000 0.913 27 D HN 0.286 nan 8.370 nan 0.000 0.523 28 I N 2.409 122.975 120.570 -0.007 0.000 2.683 28 I HA 0.010 4.386 4.170 0.344 0.000 0.286 28 I C -1.934 174.112 176.117 -0.118 0.000 1.175 28 I CA -1.465 59.786 61.300 -0.081 0.000 1.429 28 I CB 0.339 38.270 38.000 -0.114 0.000 1.371 28 I HN -0.318 nan 8.210 nan 0.000 0.569 29 P HA -0.011 nan 4.420 nan 0.000 0.267 29 P C -0.281 176.955 177.300 -0.105 0.000 1.200 29 P CA 0.107 63.142 63.100 -0.108 0.000 0.772 29 P CB 0.283 31.925 31.700 -0.097 0.000 0.855 30 E N -1.254 118.920 120.200 -0.044 0.000 2.722 30 E HA -0.162 4.395 4.350 0.344 0.000 0.265 30 E C -0.570 176.006 176.600 -0.039 0.000 1.081 30 E CA 0.619 57.003 56.400 -0.026 0.000 0.781 30 E CB -1.806 27.876 29.700 -0.030 0.000 1.372 30 E HN 0.398 nan 8.360 nan 0.000 0.423 31 S N -0.307 115.372 115.700 -0.034 0.000 2.579 31 S HA 0.606 5.283 4.470 0.344 0.000 0.272 31 S C -0.762 173.839 174.600 0.002 0.000 1.141 31 S CA -0.934 57.217 58.200 -0.082 0.000 0.843 31 S CB 1.947 65.085 63.200 -0.104 0.000 1.122 31 S HN 0.388 nan 8.310 nan 0.000 0.468 32 H N -0.592 118.444 119.070 -0.057 0.000 3.046 32 H HA 0.515 5.278 4.556 0.346 0.000 0.363 32 H C -1.526 173.772 175.328 -0.050 0.000 1.203 32 H CA -0.885 55.136 56.048 -0.045 0.000 1.169 32 H CB 0.453 30.192 29.762 -0.039 0.000 1.851 32 H HN 0.499 nan 8.280 nan 0.000 0.546 33 I N 2.667 123.295 120.570 0.095 0.000 2.588 33 I HA -0.096 4.281 4.170 0.344 0.000 0.283 33 I C 1.155 177.330 176.117 0.098 0.000 1.119 33 I CA -0.010 61.316 61.300 0.042 0.000 1.419 33 I CB 0.863 38.893 38.000 0.049 0.000 1.394 33 I HN 0.502 nan 8.210 nan 0.000 0.562 34 L N 4.524 125.757 121.223 0.017 0.000 2.269 34 L HA 0.189 4.736 4.340 0.344 0.000 0.200 34 L C 0.261 177.149 176.870 0.030 0.000 1.069 34 L CA 0.834 55.694 54.840 0.033 0.000 0.804 34 L CB 0.100 42.133 42.059 -0.043 0.000 0.987 34 L HN 0.606 nan 8.230 nan 0.000 0.468 35 T N -0.452 114.116 114.554 0.024 0.000 2.982 35 T HA 0.547 5.103 4.350 0.344 0.000 0.321 35 T C -0.915 173.825 174.700 0.066 0.000 1.229 35 T CA -0.409 61.718 62.100 0.045 0.000 1.044 35 T CB 2.889 71.793 68.868 0.060 0.000 1.184 35 T HN -0.297 nan 8.240 nan 0.000 0.477 36 V N 2.253 122.206 119.914 0.065 0.000 2.735 36 V HA 0.724 5.050 4.120 0.344 0.000 0.310 36 V C 0.527 176.671 176.094 0.083 0.000 1.061 36 V CA -0.921 61.434 62.300 0.092 0.000 0.913 36 V CB 2.141 34.016 31.823 0.086 0.000 1.005 36 V HN 1.127 nan 8.190 nan 0.000 0.428 37 S N 2.922 118.707 115.700 0.142 0.000 2.661 37 S HA 0.477 5.153 4.470 0.344 0.000 0.265 37 S C 0.372 174.991 174.600 0.031 0.000 1.225 37 S CA -0.476 57.818 58.200 0.157 0.000 0.986 37 S CB 1.058 64.439 63.200 0.301 0.000 1.008 37 S HN 0.665 nan 8.310 nan 0.000 0.565 38 S N 0.206 115.900 115.700 -0.009 0.000 2.617 38 S HA 0.452 5.128 4.470 0.344 0.000 0.259 38 S C -0.666 173.803 174.600 -0.219 0.000 1.301 38 S CA -0.243 57.767 58.200 -0.317 0.000 0.984 38 S CB -0.304 62.643 63.200 -0.422 0.000 0.954 38 S HN 0.505 nan 8.310 nan 0.000 0.572 39 F N 0.942 120.704 119.950 -0.313 0.000 2.420 39 F HA 0.503 5.236 4.527 0.344 0.000 0.342 39 F C -0.314 175.326 175.800 -0.267 0.000 1.113 39 F CA -1.400 56.491 58.000 -0.181 0.000 1.059 39 F CB 0.168 39.112 39.000 -0.093 0.000 1.128 39 F HN 0.374 nan 8.300 nan 0.000 0.475 40 Y N 1.147 121.682 120.300 0.393 0.000 2.446 40 Y HA 0.521 5.280 4.550 0.347 0.000 0.345 40 Y C 0.179 176.332 175.900 0.422 0.000 0.984 40 Y CA -1.132 57.175 58.100 0.345 0.000 1.058 40 Y CB 1.858 40.476 38.460 0.263 0.000 1.220 40 Y HN 0.441 nan 8.280 nan 0.000 0.455 41 R N 2.073 122.905 120.500 0.553 0.000 2.229 41 R HA 0.504 5.050 4.340 0.344 0.000 0.332 41 R C -1.091 175.400 176.300 0.318 0.000 0.989 41 R CA -0.291 56.114 56.100 0.508 0.000 0.842 41 R CB 0.517 30.958 30.300 0.234 0.000 1.119 41 R HN 0.867 nan 8.270 nan 0.000 0.456 42 T N 2.289 117.018 114.554 0.292 0.000 2.876 42 T HA 0.530 5.086 4.350 0.344 0.000 0.289 42 T C -2.718 172.063 174.700 0.135 0.000 1.014 42 T CA -2.446 59.760 62.100 0.176 0.000 0.986 42 T CB 2.098 71.037 68.868 0.118 0.000 1.021 42 T HN 0.320 nan 8.240 nan 0.000 0.458 43 P HA 0.341 nan 4.420 nan 0.000 0.272 43 P C -2.624 174.694 177.300 0.030 0.000 1.223 43 P CA -1.379 61.764 63.100 0.071 0.000 0.784 43 P CB -0.571 31.155 31.700 0.044 0.000 0.923 44 P HA 0.125 nan 4.420 nan 0.000 0.271 44 P C -0.542 176.705 177.300 -0.088 0.000 1.216 44 P CA -0.018 63.105 63.100 0.040 0.000 0.771 44 P CB 0.337 32.148 31.700 0.185 0.000 0.864 45 L N 3.029 124.115 121.223 -0.228 0.000 2.290 45 L HA 0.563 5.109 4.340 0.344 0.000 0.284 45 L C 0.730 177.443 176.870 -0.261 0.000 1.078 45 L CA 0.703 55.404 54.840 -0.231 0.000 0.815 45 L CB -0.280 41.664 42.059 -0.191 0.000 1.162 45 L HN 0.761 nan 8.230 nan 0.000 0.435 46 G N 4.487 113.126 108.800 -0.268 0.000 2.501 46 G HA2 -0.184 3.983 3.960 0.344 0.000 0.213 46 G HA3 -0.184 3.983 3.960 0.344 0.000 0.213 46 G C -2.906 172.020 174.900 0.043 0.000 1.158 46 G CA -0.532 44.488 45.100 -0.134 0.000 1.079 46 G HN 0.559 nan 8.290 nan 0.000 0.586 47 P HA 0.279 nan 4.420 nan 0.000 0.265 47 P C 0.215 177.569 177.300 0.091 0.000 1.193 47 P CA 0.227 63.401 63.100 0.125 0.000 0.765 47 P CB 0.647 32.437 31.700 0.150 0.000 0.823 48 Q N 1.297 121.135 119.800 0.065 0.000 2.360 48 Q HA -0.014 4.533 4.340 0.344 0.000 0.202 48 Q C 0.198 176.229 176.000 0.050 0.000 0.915 48 Q CA 0.648 56.482 55.803 0.052 0.000 0.943 48 Q CB -0.031 28.727 28.738 0.034 0.000 1.064 48 Q HN 0.586 nan 8.270 nan 0.000 0.511 49 D N 0.845 121.278 120.400 0.054 0.000 3.038 49 D HA -0.000 4.846 4.640 0.344 0.000 0.243 49 D C 0.099 176.426 176.300 0.044 0.000 1.245 49 D CA -0.058 53.968 54.000 0.043 0.000 0.871 49 D CB -0.247 40.577 40.800 0.039 0.000 1.089 49 D HN 0.226 nan 8.370 nan 0.000 0.464 50 Q N -1.678 118.151 119.800 0.048 0.000 2.534 50 Q HA 0.609 5.155 4.340 0.344 0.000 0.290 50 Q C -3.276 172.735 176.000 0.019 0.000 0.991 50 Q CA -1.904 53.918 55.803 0.032 0.000 0.783 50 Q CB 1.205 29.978 28.738 0.058 0.000 1.470 50 Q HN -0.203 nan 8.270 nan 0.000 0.406 51 P HA 0.166 nan 4.420 nan 0.000 0.274 51 P C -0.953 176.338 177.300 -0.014 0.000 1.256 51 P CA -0.252 62.833 63.100 -0.025 0.000 0.795 51 P CB 0.380 32.052 31.700 -0.047 0.000 1.038 52 D N -0.085 120.347 120.400 0.052 0.000 2.400 52 D HA 0.046 4.892 4.640 0.344 0.000 0.238 52 D C -0.235 176.159 176.300 0.158 0.000 1.157 52 D CA 0.679 54.768 54.000 0.147 0.000 0.889 52 D CB -0.001 40.883 40.800 0.139 0.000 1.199 52 D HN 0.241 nan 8.370 nan 0.000 0.436 53 Y N 0.256 120.620 120.300 0.107 0.000 2.320 53 Y HA 0.305 5.069 4.550 0.356 0.000 0.324 53 Y C 0.526 176.525 175.900 0.164 0.000 1.190 53 Y CA -0.662 57.472 58.100 0.057 0.000 1.215 53 Y CB 0.994 39.387 38.460 -0.110 0.000 1.221 53 Y HN 0.179 nan 8.280 nan 0.000 0.486 54 L N 3.796 125.025 121.223 0.011 0.000 2.265 54 L HA 0.400 4.946 4.340 0.344 0.000 0.288 54 L C -1.093 175.775 176.870 -0.004 0.000 1.058 54 L CA -0.106 54.611 54.840 -0.204 0.000 0.809 54 L CB 0.227 41.687 42.059 -0.999 0.000 1.179 54 L HN 0.769 nan 8.230 nan 0.000 0.429 55 N N 3.468 122.270 118.700 0.170 0.000 2.314 55 N HA 0.863 5.810 4.740 0.344 0.000 0.304 55 N C -1.131 174.582 175.510 0.339 0.000 1.073 55 N CA -0.371 52.816 53.050 0.227 0.000 0.822 55 N CB 2.097 40.753 38.487 0.282 0.000 1.280 55 N HN 0.700 nan 8.380 nan 0.000 0.489 56 A N 0.628 123.624 122.820 0.292 0.000 2.568 56 A HA 0.921 5.447 4.320 0.344 0.000 0.291 56 A C -1.751 176.004 177.584 0.285 0.000 1.159 56 A CA -0.601 51.656 52.037 0.366 0.000 0.679 56 A CB 1.059 20.283 19.000 0.373 0.000 1.285 56 A HN 0.674 nan 8.150 nan 0.000 0.428 57 A N -0.896 122.094 122.820 0.283 0.000 2.539 57 A HA 0.827 5.353 4.320 0.344 0.000 0.296 57 A C -1.423 176.290 177.584 0.215 0.000 1.073 57 A CA -0.295 51.881 52.037 0.232 0.000 0.700 57 A CB 1.547 20.682 19.000 0.225 0.000 1.296 57 A HN 2.204 nan 8.150 nan 0.000 0.405 58 V N 0.585 120.612 119.914 0.189 0.000 2.841 58 V HA 0.798 5.125 4.120 0.344 0.000 0.310 58 V C -0.281 175.873 176.094 0.100 0.000 1.090 58 V CA 0.014 62.398 62.300 0.139 0.000 0.930 58 V CB 1.887 33.771 31.823 0.101 0.000 1.014 58 V HN 1.909 nan 8.190 nan 0.000 0.425 59 A N 6.030 128.862 122.820 0.021 0.000 2.260 59 A HA 0.809 5.335 4.320 0.344 0.000 0.308 59 A C -1.038 176.418 177.584 -0.213 0.000 1.254 59 A CA -0.372 51.525 52.037 -0.233 0.000 0.874 59 A CB 0.884 19.747 19.000 -0.229 0.000 1.153 59 A HN 1.144 nan 8.150 nan 0.000 0.527 60 L N 2.059 123.109 121.223 -0.288 0.000 2.349 60 L HA 0.580 5.126 4.340 0.344 0.000 0.278 60 L C -0.174 176.483 176.870 -0.356 0.000 0.996 60 L CA -0.386 54.305 54.840 -0.248 0.000 0.825 60 L CB 1.731 43.696 42.059 -0.157 0.000 1.243 60 L HN 0.750 nan 8.230 nan 0.000 0.412 61 E N 2.926 122.853 120.200 -0.456 0.000 2.316 61 E HA 0.491 5.047 4.350 0.344 0.000 0.275 61 E C -0.931 175.413 176.600 -0.427 0.000 1.029 61 E CA 0.234 56.326 56.400 -0.514 0.000 0.871 61 E CB 0.937 30.186 29.700 -0.752 0.000 1.022 61 E HN 0.619 nan 8.360 nan 0.000 0.418 62 T N 2.091 116.460 114.554 -0.308 0.000 2.923 62 T HA 0.351 4.908 4.350 0.344 0.000 0.311 62 T C -0.062 174.570 174.700 -0.113 0.000 1.183 62 T CA -0.060 61.929 62.100 -0.185 0.000 1.020 62 T CB 0.792 69.589 68.868 -0.119 0.000 1.165 62 T HN 0.413 nan 8.240 nan 0.000 0.482 63 S N 3.409 119.081 115.700 -0.047 0.000 2.554 63 S HA 0.387 5.064 4.470 0.344 0.000 0.226 63 S C 0.576 175.206 174.600 0.049 0.000 0.980 63 S CA -0.511 57.690 58.200 0.002 0.000 0.939 63 S CB -0.449 62.750 63.200 -0.001 0.000 0.832 63 S HN 0.606 nan 8.310 nan 0.000 0.486 64 L N 2.193 123.454 121.223 0.063 0.000 2.452 64 L HA 0.514 5.061 4.340 0.344 0.000 0.267 64 L C 0.979 177.952 176.870 0.172 0.000 1.188 64 L CA -0.523 54.369 54.840 0.087 0.000 0.821 64 L CB 0.300 42.392 42.059 0.054 0.000 1.102 64 L HN 0.304 nan 8.230 nan 0.000 0.470 65 A N 3.543 126.414 122.820 0.084 0.000 2.425 65 A HA 0.276 4.803 4.320 0.344 0.000 0.242 65 A C -1.615 175.891 177.584 -0.129 0.000 1.077 65 A CA -1.047 50.990 52.037 0.001 0.000 0.781 65 A CB -0.065 18.921 19.000 -0.024 0.000 1.020 65 A HN 0.602 nan 8.150 nan 0.000 0.494 66 P HA -0.152 nan 4.420 nan 0.000 0.215 66 P C 0.842 177.989 177.300 -0.254 0.000 1.153 66 P CA 1.553 64.214 63.100 -0.732 0.000 0.853 66 P CB 0.155 31.250 31.700 -1.009 0.000 0.788 67 E N -0.520 119.577 120.200 -0.172 0.000 2.110 67 E HA -0.172 4.385 4.350 0.344 0.000 0.193 67 E C 2.000 178.593 176.600 -0.012 0.000 0.988 67 E CA 0.993 57.347 56.400 -0.076 0.000 0.804 67 E CB -0.649 29.013 29.700 -0.063 0.000 0.745 67 E HN 0.291 nan 8.360 nan 0.000 0.458 68 E N 0.104 120.312 120.200 0.014 0.000 2.107 68 E HA -0.115 4.441 4.350 0.344 0.000 0.191 68 E C 2.088 178.811 176.600 0.205 0.000 0.982 68 E CA 0.373 56.836 56.400 0.106 0.000 0.809 68 E CB -0.267 29.496 29.700 0.106 0.000 0.756 68 E HN 0.189 nan 8.360 nan 0.000 0.459 69 L N 1.045 122.345 121.223 0.129 0.000 2.012 69 L HA -0.155 4.392 4.340 0.344 0.000 0.210 69 L C 2.307 179.266 176.870 0.149 0.000 1.073 69 L CA 1.301 56.234 54.840 0.154 0.000 0.748 69 L CB -0.738 41.431 42.059 0.183 0.000 0.891 69 L HN 0.110 nan 8.230 nan 0.000 0.431 70 L N 0.096 121.368 121.223 0.083 0.000 2.042 70 L HA -0.235 4.312 4.340 0.344 0.000 0.210 70 L C 2.247 179.148 176.870 0.051 0.000 1.076 70 L CA 1.758 56.633 54.840 0.058 0.000 0.749 70 L CB -1.030 41.039 42.059 0.017 0.000 0.893 70 L HN 0.386 nan 8.230 nan 0.000 0.432 71 N N -0.771 117.952 118.700 0.039 0.000 2.104 71 N HA -0.224 4.723 4.740 0.344 0.000 0.190 71 N C 1.812 177.276 175.510 -0.077 0.000 1.024 71 N CA 1.843 54.873 53.050 -0.035 0.000 0.853 71 N CB -0.454 37.986 38.487 -0.080 0.000 1.008 71 N HN 0.576 nan 8.380 nan 0.000 0.424 72 H N -0.566 118.514 119.070 0.016 0.000 2.395 72 H HA 0.001 4.763 4.556 0.343 0.000 0.299 72 H C 2.182 177.523 175.328 0.023 0.000 1.070 72 H CA 1.877 57.937 56.048 0.020 0.000 1.356 72 H CB -0.302 29.475 29.762 0.024 0.000 1.401 72 H HN 0.373 nan 8.280 nan 0.000 0.524 73 T N -1.252 113.386 114.554 0.140 0.000 2.821 73 T HA -0.166 4.390 4.350 0.344 0.000 0.267 73 T C 1.846 176.580 174.700 0.057 0.000 1.046 73 T CA 1.159 63.315 62.100 0.093 0.000 1.139 73 T CB -0.127 68.796 68.868 0.090 0.000 0.871 73 T HN 0.367 nan 8.240 nan 0.000 0.454 74 Q N 0.525 120.348 119.800 0.038 0.000 2.119 74 Q HA -0.014 4.533 4.340 0.344 0.000 0.201 74 Q C 2.571 178.572 176.000 0.002 0.000 0.972 74 Q CA 1.181 56.993 55.803 0.016 0.000 0.847 74 Q CB -0.207 28.533 28.738 0.003 0.000 0.903 74 Q HN 0.557 nan 8.270 nan 0.000 0.433 75 R N 0.858 121.350 120.500 -0.013 0.000 2.081 75 R HA -0.141 4.406 4.340 0.344 0.000 0.235 75 R C 2.056 178.357 176.300 0.002 0.000 1.131 75 R CA 1.226 57.312 56.100 -0.024 0.000 0.960 75 R CB -0.157 30.104 30.300 -0.065 0.000 0.856 75 R HN 0.222 nan 8.270 nan 0.000 0.436 76 I N 0.704 121.288 120.570 0.024 0.000 2.226 76 I HA -0.244 4.133 4.170 0.344 0.000 0.245 76 I C 2.076 178.203 176.117 0.016 0.000 1.100 76 I CA 1.474 62.790 61.300 0.027 0.000 1.374 76 I CB -0.324 37.701 38.000 0.042 0.000 1.057 76 I HN 0.300 nan 8.210 nan 0.000 0.413 77 E N 0.872 121.083 120.200 0.019 0.000 2.058 77 E HA -0.236 4.320 4.350 0.344 0.000 0.194 77 E C 2.324 178.928 176.600 0.005 0.000 0.997 77 E CA 1.302 57.711 56.400 0.014 0.000 0.801 77 E CB -0.179 29.534 29.700 0.022 0.000 0.746 77 E HN 0.478 nan 8.360 nan 0.000 0.450 78 L N 0.989 122.213 121.223 0.002 0.000 2.093 78 L HA -0.202 4.344 4.340 0.344 0.000 0.208 78 L C 2.768 179.635 176.870 -0.004 0.000 1.085 78 L CA 1.202 56.040 54.840 -0.003 0.000 0.755 78 L CB -0.452 41.602 42.059 -0.008 0.000 0.904 78 L HN 0.232 nan 8.230 nan 0.000 0.435 79 Q N -0.181 119.617 119.800 -0.002 0.000 2.488 79 Q HA -0.158 4.388 4.340 0.344 0.000 0.211 79 Q C 1.081 177.079 176.000 -0.003 0.000 0.967 79 Q CA 0.822 56.624 55.803 -0.002 0.000 0.926 79 Q CB 0.001 28.740 28.738 0.002 0.000 0.992 79 Q HN 0.572 nan 8.270 nan 0.000 0.506 80 Q N -0.023 119.774 119.800 -0.005 0.000 2.175 80 Q HA 0.228 4.774 4.340 0.344 0.000 0.225 80 Q C 0.101 176.094 176.000 -0.013 0.000 0.837 80 Q CA 0.152 55.949 55.803 -0.011 0.000 1.032 80 Q CB 1.165 29.894 28.738 -0.016 0.000 1.137 80 Q HN 0.622 nan 8.270 nan 0.000 0.483 81 G N 2.291 111.086 108.800 -0.009 0.000 2.143 81 G HA2 -0.327 3.840 3.960 0.344 0.000 0.248 81 G HA3 -0.327 3.840 3.960 0.344 0.000 0.248 81 G C 0.171 175.066 174.900 -0.008 0.000 0.991 81 G CA 0.208 45.302 45.100 -0.009 0.000 0.689 81 G HN 0.321 nan 8.290 nan 0.000 0.522 82 R N 0.234 120.732 120.500 -0.004 0.000 2.504 82 R HA 0.392 4.938 4.340 0.344 0.000 0.291 82 R C 0.618 176.919 176.300 0.001 0.000 0.974 82 R CA 0.809 56.910 56.100 0.001 0.000 1.077 82 R CB 0.378 30.684 30.300 0.009 0.000 0.926 82 R HN 1.056 nan 8.270 nan 0.000 0.407 83 V N 2.548 122.463 119.914 0.002 0.000 2.540 83 V HA 0.572 4.898 4.120 0.344 0.000 0.302 83 V C -0.128 175.970 176.094 0.005 0.000 1.035 83 V CA -1.094 61.206 62.300 0.001 0.000 0.873 83 V CB 1.722 33.544 31.823 -0.001 0.000 0.992 83 V HN 0.805 nan 8.190 nan 0.000 0.428 84 R N 3.284 123.786 120.500 0.002 0.000 2.390 84 R HA 0.469 5.016 4.340 0.344 0.000 0.291 84 R C -0.431 175.869 176.300 -0.000 0.000 1.070 84 R CA -0.532 55.569 56.100 0.001 0.000 1.014 84 R CB 0.727 31.023 30.300 -0.006 0.000 1.007 84 R HN 0.759 nan 8.270 nan 0.000 0.466 85 K N 1.910 122.311 120.400 0.002 0.000 2.185 85 K HA 0.315 4.841 4.320 0.344 0.000 0.240 85 K C 0.487 177.081 176.600 -0.010 0.000 0.983 85 K CA -0.347 55.941 56.287 0.002 0.000 0.873 85 K CB 1.739 34.248 32.500 0.015 0.000 1.118 85 K HN 0.684 nan 8.250 nan 0.000 0.441 86 A N 1.080 123.894 122.820 -0.010 0.000 1.902 86 A HA -0.152 4.375 4.320 0.344 0.000 0.217 86 A C 0.697 178.264 177.584 -0.030 0.000 1.181 86 A CA 1.326 53.350 52.037 -0.020 0.000 0.623 86 A CB -0.664 18.328 19.000 -0.013 0.000 0.818 86 A HN 0.764 nan 8.150 nan 0.000 0.443 87 E N 0.156 120.349 120.200 -0.012 0.000 2.383 87 E HA 0.279 4.835 4.350 0.344 0.000 0.264 87 E C 0.054 176.630 176.600 -0.041 0.000 1.050 87 E CA -0.796 55.598 56.400 -0.010 0.000 0.896 87 E CB 0.604 30.325 29.700 0.035 0.000 0.982 87 E HN 0.369 nan 8.360 nan 0.000 0.424 88 R N 2.756 123.188 120.500 -0.113 0.000 2.539 88 R HA -0.006 4.541 4.340 0.344 0.000 0.275 88 R C -0.423 175.849 176.300 -0.046 0.000 1.077 88 R CA -0.160 55.763 56.100 -0.295 0.000 1.097 88 R CB 0.423 30.297 30.300 -0.709 0.000 1.018 88 R HN 0.822 nan 8.270 nan 0.000 0.483 89 W N 0.623 121.965 121.300 0.070 0.000 4.141 89 W HA -0.171 4.622 4.660 0.221 0.000 0.336 89 W C 0.184 176.761 176.519 0.096 0.000 1.258 89 W CA 0.837 58.227 57.345 0.076 0.000 0.747 89 W CB -2.177 27.320 29.460 0.062 0.000 2.338 89 W HN 0.812 nan 8.180 nan 0.000 1.410 90 G N 0.933 109.874 108.800 0.236 0.000 2.580 90 G HA2 0.617 4.784 3.960 0.344 0.000 0.278 90 G HA3 0.617 4.784 3.960 0.344 0.000 0.278 90 G C -1.861 173.155 174.900 0.194 0.000 1.212 90 G CA -0.777 44.434 45.100 0.185 0.000 0.939 90 G HN -0.168 nan 8.290 nan 0.000 0.513 91 P HA 0.259 nan 4.420 nan 0.000 0.274 91 P C -0.720 176.599 177.300 0.031 0.000 1.237 91 P CA -0.110 63.017 63.100 0.044 0.000 0.793 91 P CB 1.069 32.752 31.700 -0.027 0.000 0.977 92 R N -0.122 120.367 120.500 -0.018 0.000 2.663 92 R HA 0.271 4.818 4.340 0.344 0.000 0.267 92 R C 0.529 176.801 176.300 -0.046 0.000 1.038 92 R CA -0.508 55.593 56.100 0.001 0.000 0.886 92 R CB -0.560 29.778 30.300 0.062 0.000 1.249 92 R HN 0.484 nan 8.270 nan 0.000 0.463 93 T N -0.921 113.612 114.554 -0.035 0.000 2.821 93 T HA 0.065 4.621 4.350 0.344 0.000 0.267 93 T C 0.852 175.523 174.700 -0.049 0.000 1.046 93 T CA 0.955 63.024 62.100 -0.051 0.000 1.139 93 T CB -0.050 68.796 68.868 -0.037 0.000 0.871 93 T HN 0.435 nan 8.240 nan 0.000 0.454 94 L N 0.344 121.558 121.223 -0.014 0.000 2.565 94 L HA 0.657 5.204 4.340 0.344 0.000 0.261 94 L C -2.528 174.365 176.870 0.037 0.000 0.932 94 L CA -0.602 54.236 54.840 -0.002 0.000 0.878 94 L CB 2.612 44.663 42.059 -0.013 0.000 1.333 94 L HN 0.086 nan 8.230 nan 0.000 0.409 95 D N 3.973 124.411 120.400 0.063 0.000 2.620 95 D HA 0.540 5.386 4.640 0.344 0.000 0.252 95 D C -1.649 174.706 176.300 0.092 0.000 1.207 95 D CA -0.023 54.032 54.000 0.092 0.000 0.884 95 D CB 1.320 42.202 40.800 0.137 0.000 1.262 95 D HN 0.546 nan 8.370 nan 0.000 0.552 96 L N 3.415 124.691 121.223 0.087 0.000 2.316 96 L HA 0.477 5.024 4.340 0.344 0.000 0.280 96 L C -0.744 176.191 176.870 0.107 0.000 1.006 96 L CA -0.885 54.010 54.840 0.093 0.000 0.836 96 L CB 1.504 43.609 42.059 0.077 0.000 1.221 96 L HN 0.270 nan 8.230 nan 0.000 0.418 97 D N 3.944 124.421 120.400 0.128 0.000 2.256 97 D HA 0.417 5.264 4.640 0.344 0.000 0.240 97 D C 0.052 176.437 176.300 0.142 0.000 1.062 97 D CA -0.200 53.883 54.000 0.139 0.000 0.832 97 D CB 2.519 43.417 40.800 0.164 0.000 1.135 97 D HN 0.277 nan 8.370 nan 0.000 0.484 98 I N 3.329 123.984 120.570 0.141 0.000 2.389 98 I HA 0.039 4.416 4.170 0.344 0.000 0.295 98 I C 1.734 177.952 176.117 0.169 0.000 1.117 98 I CA -0.009 61.386 61.300 0.159 0.000 1.317 98 I CB 0.451 38.549 38.000 0.164 0.000 1.431 98 I HN 0.299 nan 8.210 nan 0.000 0.521 99 M N 5.636 125.341 119.600 0.174 0.000 2.123 99 M HA 0.090 4.776 4.480 0.344 0.000 0.263 99 M C 0.278 176.679 176.300 0.169 0.000 1.069 99 M CA 1.539 56.937 55.300 0.163 0.000 1.133 99 M CB 0.182 32.866 32.600 0.140 0.000 1.356 99 M HN 0.404 nan 8.290 nan 0.000 0.415 100 L N -1.403 119.938 121.223 0.196 0.000 2.434 100 L HA 0.419 4.965 4.340 0.344 0.000 0.260 100 L C -1.494 175.516 176.870 0.234 0.000 0.983 100 L CA -0.630 54.325 54.840 0.191 0.000 0.820 100 L CB 2.700 44.839 42.059 0.134 0.000 1.361 100 L HN -0.052 nan 8.230 nan 0.000 0.410 101 F N 2.156 122.144 119.950 0.063 0.000 2.443 101 F HA 0.615 5.347 4.527 0.341 0.000 0.369 101 F C 0.895 176.706 175.800 0.019 0.000 1.090 101 F CA 0.289 58.304 58.000 0.026 0.000 1.129 101 F CB 0.748 39.761 39.000 0.023 0.000 1.367 101 F HN 0.687 nan 8.300 nan 0.000 0.465 102 G N 4.760 113.443 108.800 -0.195 0.000 2.614 102 G HA2 -0.452 3.714 3.960 0.344 0.000 0.303 102 G HA3 -0.452 3.714 3.960 0.344 0.000 0.303 102 G C 0.541 175.461 174.900 0.034 0.000 1.270 102 G CA 0.719 45.763 45.100 -0.093 0.000 0.988 102 G HN 0.704 nan 8.290 nan 0.000 0.551 103 N N 1.890 120.617 118.700 0.046 0.000 2.276 103 N HA 0.186 5.132 4.740 0.344 0.000 0.212 103 N C 0.445 176.011 175.510 0.094 0.000 1.127 103 N CA 0.637 53.723 53.050 0.061 0.000 0.834 103 N CB 0.027 38.540 38.487 0.043 0.000 1.014 103 N HN 0.606 nan 8.380 nan 0.000 0.491 104 E N -0.428 119.857 120.200 0.141 0.000 2.383 104 E HA 0.131 4.688 4.350 0.344 0.000 0.264 104 E C -0.607 176.067 176.600 0.124 0.000 1.050 104 E CA -0.138 56.350 56.400 0.147 0.000 0.896 104 E CB 1.668 31.500 29.700 0.219 0.000 0.982 104 E HN -0.103 nan 8.360 nan 0.000 0.424 105 V N 4.550 124.519 119.914 0.091 0.000 2.384 105 V HA 0.368 4.694 4.120 0.344 0.000 0.287 105 V C -0.126 176.000 176.094 0.053 0.000 1.020 105 V CA -0.449 61.898 62.300 0.078 0.000 0.850 105 V CB 0.830 32.694 31.823 0.067 0.000 0.987 105 V HN 0.489 nan 8.190 nan 0.000 0.436 106 I N 4.694 125.292 120.570 0.046 0.000 2.466 106 I HA 0.476 4.852 4.170 0.344 0.000 0.289 106 I C -0.618 175.510 176.117 0.017 0.000 1.026 106 I CA -0.419 60.889 61.300 0.013 0.000 1.078 106 I CB 1.970 39.956 38.000 -0.022 0.000 1.249 106 I HN 0.592 nan 8.210 nan 0.000 0.429 107 N N 4.134 122.838 118.700 0.007 0.000 2.617 107 N HA 0.465 5.412 4.740 0.344 0.000 0.263 107 N C -0.835 174.671 175.510 -0.007 0.000 1.074 107 N CA -0.536 52.518 53.050 0.006 0.000 0.841 107 N CB 1.812 40.307 38.487 0.013 0.000 1.221 107 N HN 0.685 nan 8.380 nan 0.000 0.529 108 T N -2.636 111.909 114.554 -0.015 0.000 2.864 108 T HA 0.332 4.889 4.350 0.344 0.000 0.289 108 T C 0.873 175.557 174.700 -0.026 0.000 1.082 108 T CA -0.749 61.338 62.100 -0.022 0.000 1.009 108 T CB 2.011 70.861 68.868 -0.030 0.000 1.234 108 T HN 0.303 nan 8.240 nan 0.000 0.526 109 E N 0.089 120.272 120.200 -0.028 0.000 2.085 109 E HA -0.149 4.407 4.350 0.344 0.000 0.194 109 E C 2.070 178.647 176.600 -0.038 0.000 0.994 109 E CA 1.098 57.477 56.400 -0.033 0.000 0.801 109 E CB 0.023 29.705 29.700 -0.031 0.000 0.743 109 E HN 0.552 nan 8.360 nan 0.000 0.453 110 R N -0.816 119.664 120.500 -0.034 0.000 2.161 110 R HA 0.098 4.645 4.340 0.344 0.000 0.213 110 R C -0.054 176.229 176.300 -0.029 0.000 1.055 110 R CA 0.183 56.264 56.100 -0.033 0.000 0.996 110 R CB 0.284 30.566 30.300 -0.030 0.000 0.901 110 R HN 0.080 nan 8.270 nan 0.000 0.456 111 L N 0.269 121.475 121.223 -0.028 0.000 2.470 111 L HA 0.330 4.877 4.340 0.344 0.000 0.268 111 L C -1.386 175.481 176.870 -0.005 0.000 0.964 111 L CA -0.074 54.755 54.840 -0.018 0.000 0.839 111 L CB 2.531 44.567 42.059 -0.038 0.000 1.276 111 L HN -0.210 nan 8.230 nan 0.000 0.403 112 T N 4.230 118.797 114.554 0.022 0.000 2.847 112 T HA 0.746 5.303 4.350 0.344 0.000 0.291 112 T C -1.096 173.659 174.700 0.091 0.000 0.998 112 T CA -0.386 61.744 62.100 0.050 0.000 0.967 112 T CB 1.308 70.208 68.868 0.053 0.000 0.954 112 T HN 0.298 nan 8.240 nan 0.000 0.441 113 V N 5.800 125.767 119.914 0.089 0.000 2.686 113 V HA 0.437 4.763 4.120 0.344 0.000 0.306 113 V C -2.440 173.730 176.094 0.126 0.000 1.065 113 V CA -2.399 59.974 62.300 0.121 0.000 0.894 113 V CB 2.168 34.062 31.823 0.119 0.000 1.004 113 V HN 0.601 nan 8.190 nan 0.000 0.424 114 P HA 0.111 nan 4.420 nan 0.000 0.266 114 P C -0.164 177.241 177.300 0.175 0.000 1.193 114 P CA 0.166 63.378 63.100 0.186 0.000 0.770 114 P CB 0.409 32.261 31.700 0.253 0.000 0.836 115 A N 3.091 126.017 122.820 0.177 0.000 2.584 115 A HA -0.064 4.463 4.320 0.344 0.000 0.239 115 A C 1.020 178.707 177.584 0.173 0.000 1.043 115 A CA 0.158 52.311 52.037 0.194 0.000 0.756 115 A CB -0.803 18.294 19.000 0.161 0.000 0.963 115 A HN 0.740 nan 8.150 nan 0.000 0.511 116 Y N 0.700 121.036 120.300 0.061 0.000 2.333 116 Y HA -0.054 4.564 4.550 0.115 0.000 0.290 116 Y C 1.100 177.020 175.900 0.033 0.000 1.144 116 Y CA 1.789 59.917 58.100 0.046 0.000 1.228 116 Y CB -0.177 38.311 38.460 0.047 0.000 0.985 116 Y HN 0.556 nan 8.280 nan 0.000 0.542 117 D N -0.250 119.673 120.400 -0.794 0.000 2.469 117 D HA 0.049 4.895 4.640 0.344 0.000 0.215 117 D C 1.882 177.951 176.300 -0.386 0.000 1.154 117 D CA 0.429 54.008 54.000 -0.701 0.000 0.832 117 D CB -0.244 39.954 40.800 -1.002 0.000 1.008 117 D HN 0.510 nan 8.370 nan 0.000 0.506 118 M N -0.854 118.600 119.600 -0.243 0.000 2.213 118 M HA -0.035 4.652 4.480 0.344 0.000 0.263 118 M C 1.256 177.440 176.300 -0.194 0.000 1.062 118 M CA 1.264 56.452 55.300 -0.186 0.000 1.105 118 M CB -0.306 32.279 32.600 -0.026 0.000 1.385 118 M HN -0.216 nan 8.290 nan 0.000 0.417 119 K N 0.722 121.016 120.400 -0.177 0.000 2.504 119 K HA 0.043 4.569 4.320 0.344 0.000 0.195 119 K C 0.785 177.338 176.600 -0.079 0.000 1.036 119 K CA 0.597 56.778 56.287 -0.178 0.000 0.984 119 K CB -0.196 32.142 32.500 -0.269 0.000 0.788 119 K HN 0.485 nan 8.250 nan 0.000 0.488 120 N N 0.798 119.402 118.700 -0.160 0.000 2.236 120 N HA 0.032 4.979 4.740 0.344 0.000 0.196 120 N C -0.449 174.746 175.510 -0.525 0.000 1.114 120 N CA 0.256 53.223 53.050 -0.139 0.000 0.859 120 N CB 0.661 39.050 38.487 -0.163 0.000 0.982 120 N HN 0.056 nan 8.380 nan 0.000 0.493 121 R N -0.180 119.927 120.500 -0.655 0.000 2.371 121 R HA 0.329 4.876 4.340 0.344 0.000 0.312 121 R C 1.114 176.862 176.300 -0.920 0.000 0.980 121 R CA -0.383 55.122 56.100 -0.992 0.000 0.867 121 R CB 1.201 30.746 30.300 -1.259 0.000 1.163 121 R HN -0.057 nan 8.270 nan 0.000 0.492 122 G N 2.625 110.839 108.800 -0.977 0.000 2.450 122 G HA2 -0.285 3.882 3.960 0.344 0.000 0.220 122 G HA3 -0.285 3.882 3.960 0.344 0.000 0.220 122 G C 1.070 175.906 174.900 -0.107 0.000 1.130 122 G CA 0.612 45.462 45.100 -0.416 0.000 0.760 122 G HN 0.673 nan 8.290 nan 0.000 0.557 123 F N -0.696 119.193 119.950 -0.102 0.000 2.604 123 F HA 0.343 5.075 4.527 0.342 0.000 0.298 123 F C 2.218 178.013 175.800 -0.009 0.000 1.131 123 F CA 0.422 58.405 58.000 -0.028 0.000 1.457 123 F CB -0.197 38.775 39.000 -0.048 0.000 1.095 123 F HN 0.082 nan 8.300 nan 0.000 0.574 124 M N -0.126 119.301 119.600 -0.288 0.000 2.718 124 M HA 0.134 4.820 4.480 0.344 0.000 0.259 124 M C 2.094 178.359 176.300 -0.059 0.000 1.240 124 M CA 0.744 55.975 55.300 -0.114 0.000 1.210 124 M CB -0.184 32.279 32.600 -0.228 0.000 1.281 124 M HN 0.197 nan 8.290 nan 0.000 0.515 125 L N -1.288 119.840 121.223 -0.158 0.000 2.109 125 L HA -0.145 4.401 4.340 0.344 0.000 0.207 125 L C 2.137 178.964 176.870 -0.071 0.000 1.086 125 L CA 1.517 56.273 54.840 -0.140 0.000 0.760 125 L CB -0.554 41.347 42.059 -0.265 0.000 0.910 125 L HN 0.424 nan 8.230 nan 0.000 0.437 126 W N 0.656 121.950 121.300 -0.009 0.000 2.355 126 W HA -0.107 4.763 4.660 0.349 0.000 0.309 126 W C -0.233 176.298 176.519 0.019 0.000 1.206 126 W CA 0.370 57.712 57.345 -0.005 0.000 1.284 126 W CB -1.560 27.813 29.460 -0.145 0.000 1.145 126 W HN 0.094 nan 8.180 nan 0.000 0.502 127 P HA -0.182 nan 4.420 nan 0.000 0.217 127 P C 1.670 179.108 177.300 0.231 0.000 1.150 127 P CA 1.205 64.460 63.100 0.258 0.000 0.832 127 P CB -0.215 31.664 31.700 0.299 0.000 0.787 128 L N -1.312 120.008 121.223 0.162 0.000 2.046 128 L HA -0.114 4.433 4.340 0.344 0.000 0.208 128 L C 2.167 179.087 176.870 0.084 0.000 1.077 128 L CA 1.770 56.652 54.840 0.069 0.000 0.747 128 L CB -1.470 40.574 42.059 -0.025 0.000 0.896 128 L HN -0.135 nan 8.230 nan 0.000 0.432 129 F N 0.607 120.568 119.950 0.018 0.000 2.216 129 F HA -0.190 4.543 4.527 0.344 0.000 0.300 129 F C 2.480 178.344 175.800 0.107 0.000 1.085 129 F CA 1.853 59.880 58.000 0.044 0.000 1.326 129 F CB -0.319 38.728 39.000 0.078 0.000 1.027 129 F HN 0.366 nan 8.300 nan 0.000 0.497 130 E N 0.565 120.843 120.200 0.130 0.000 2.110 130 E HA -0.226 4.331 4.350 0.344 0.000 0.193 130 E C 2.065 178.653 176.600 -0.020 0.000 0.988 130 E CA 1.855 58.286 56.400 0.052 0.000 0.804 130 E CB -0.333 29.499 29.700 0.219 0.000 0.745 130 E HN 0.683 nan 8.360 nan 0.000 0.458 131 I N -3.683 116.900 120.570 0.022 0.000 3.941 131 I HA 0.358 4.734 4.170 0.344 0.000 0.321 131 I C 0.713 176.838 176.117 0.012 0.000 1.284 131 I CA 0.128 61.454 61.300 0.043 0.000 1.226 131 I CB 0.930 39.008 38.000 0.131 0.000 1.045 131 I HN -0.000 nan 8.210 nan 0.000 0.420 132 A N 2.417 125.188 122.820 -0.082 0.000 3.409 132 A HA 0.501 5.027 4.320 0.344 0.000 0.282 132 A C -2.025 175.464 177.584 -0.159 0.000 1.064 132 A CA -0.725 51.243 52.037 -0.115 0.000 0.889 132 A CB -0.140 18.699 19.000 -0.268 0.000 1.251 132 A HN 0.088 nan 8.150 nan 0.000 0.538 133 P HA -0.131 nan 4.420 nan 0.000 0.222 133 P C 0.541 177.836 177.300 -0.008 0.000 1.147 133 P CA 1.204 64.070 63.100 -0.389 0.000 0.790 133 P CB 0.410 31.801 31.700 -0.515 0.000 0.780 134 E N -0.549 119.638 120.200 -0.023 0.000 2.465 134 E HA 0.076 4.632 4.350 0.344 0.000 0.191 134 E C 0.714 177.320 176.600 0.009 0.000 1.053 134 E CA -0.612 55.800 56.400 0.019 0.000 0.869 134 E CB -0.371 29.332 29.700 0.004 0.000 0.977 134 E HN 0.205 nan 8.360 nan 0.000 0.483 135 L N 1.590 122.797 121.223 -0.027 0.000 2.525 135 L HA -0.038 4.509 4.340 0.344 0.000 0.278 135 L C -0.422 176.416 176.870 -0.053 0.000 1.218 135 L CA 0.294 55.068 54.840 -0.109 0.000 0.878 135 L CB 0.618 42.512 42.059 -0.275 0.000 1.127 135 L HN -0.273 nan 8.230 nan 0.000 0.492 136 V N 6.021 125.895 119.914 -0.065 0.000 2.540 136 V HA 0.375 4.702 4.120 0.344 0.000 0.302 136 V C -0.001 176.080 176.094 -0.021 0.000 1.035 136 V CA -0.662 61.654 62.300 0.026 0.000 0.873 136 V CB 1.360 33.209 31.823 0.043 0.000 0.992 136 V HN 0.544 nan 8.190 nan 0.000 0.428 137 F N 4.956 124.899 119.950 -0.012 0.000 2.440 137 F HA 0.302 5.035 4.527 0.344 0.000 0.323 137 F C -1.007 174.800 175.800 0.012 0.000 1.192 137 F CA -1.407 56.591 58.000 -0.003 0.000 1.252 137 F CB 0.324 39.315 39.000 -0.015 0.000 1.214 137 F HN 0.357 nan 8.300 nan 0.000 0.578 138 P HA -0.186 nan 4.420 nan 0.000 0.218 138 P C 0.789 178.158 177.300 0.115 0.000 1.146 138 P CA 1.577 64.755 63.100 0.129 0.000 0.813 138 P CB -0.034 31.741 31.700 0.125 0.000 0.778 139 D N -1.748 118.732 120.400 0.134 0.000 2.349 139 D HA 0.041 4.888 4.640 0.344 0.000 0.224 139 D C 1.406 177.743 176.300 0.062 0.000 1.029 139 D CA 0.717 54.762 54.000 0.074 0.000 0.879 139 D CB -0.782 40.042 40.800 0.039 0.000 0.906 139 D HN 0.239 nan 8.370 nan 0.000 0.528 140 G N 0.108 108.963 108.800 0.092 0.000 2.194 140 G HA2 -0.270 3.896 3.960 0.344 0.000 0.236 140 G HA3 -0.270 3.896 3.960 0.344 0.000 0.236 140 G C -0.018 174.925 174.900 0.072 0.000 0.987 140 G CA 0.012 45.154 45.100 0.069 0.000 0.635 140 G HN 0.460 nan 8.290 nan 0.000 0.520 141 E N 0.697 120.946 120.200 0.082 0.000 2.373 141 E HA 0.457 5.014 4.350 0.344 0.000 0.267 141 E C 0.751 177.444 176.600 0.155 0.000 1.032 141 E CA -0.094 56.336 56.400 0.051 0.000 0.889 141 E CB 0.529 30.184 29.700 -0.075 0.000 0.984 141 E HN 0.301 nan 8.360 nan 0.000 0.425 142 M N 3.397 123.053 119.600 0.094 0.000 2.180 142 M HA 0.012 4.699 4.480 0.344 0.000 0.358 142 M C 1.072 177.458 176.300 0.143 0.000 1.233 142 M CA -0.258 55.115 55.300 0.122 0.000 1.114 142 M CB 1.098 33.735 32.600 0.062 0.000 1.594 142 M HN 0.587 nan 8.290 nan 0.000 0.467 143 L N 4.322 125.689 121.223 0.240 0.000 2.043 143 L HA -0.216 4.330 4.340 0.344 0.000 0.212 143 L C 2.365 179.227 176.870 -0.013 0.000 1.075 143 L CA 2.167 57.142 54.840 0.226 0.000 0.752 143 L CB -0.700 41.492 42.059 0.222 0.000 0.891 143 L HN 0.762 nan 8.230 nan 0.000 0.432 144 R N -1.173 119.340 120.500 0.022 0.000 2.105 144 R HA -0.201 4.345 4.340 0.344 0.000 0.239 144 R C 2.367 178.574 176.300 -0.156 0.000 1.135 144 R CA 1.879 57.901 56.100 -0.129 0.000 0.967 144 R CB -0.230 30.133 30.300 0.105 0.000 0.861 144 R HN 0.599 nan 8.270 nan 0.000 0.442 145 Q N -0.037 119.716 119.800 -0.078 0.000 2.212 145 Q HA -0.020 4.527 4.340 0.344 0.000 0.199 145 Q C 2.120 178.055 176.000 -0.107 0.000 0.950 145 Q CA 0.732 56.493 55.803 -0.070 0.000 0.863 145 Q CB 0.184 28.889 28.738 -0.055 0.000 0.944 145 Q HN 0.421 nan 8.270 nan 0.000 0.465 146 I N 0.651 121.126 120.570 -0.158 0.000 2.179 146 I HA -0.327 4.049 4.170 0.344 0.000 0.242 146 I C 2.134 178.052 176.117 -0.330 0.000 1.088 146 I CA 1.055 62.213 61.300 -0.236 0.000 1.357 146 I CB -0.214 37.628 38.000 -0.263 0.000 1.051 146 I HN 0.219 nan 8.210 nan 0.000 0.409 147 L N -0.160 120.830 121.223 -0.388 0.000 2.046 147 L HA -0.272 4.274 4.340 0.344 0.000 0.208 147 L C 2.712 179.351 176.870 -0.385 0.000 1.077 147 L CA 1.588 56.098 54.840 -0.550 0.000 0.747 147 L CB -0.803 40.744 42.059 -0.854 0.000 0.896 147 L HN 0.342 nan 8.230 nan 0.000 0.432 148 H N -0.431 118.449 119.070 -0.317 0.000 2.321 148 H HA -0.157 4.606 4.556 0.344 0.000 0.300 148 H C 2.190 177.387 175.328 -0.218 0.000 1.087 148 H CA 2.204 58.126 56.048 -0.209 0.000 1.319 148 H CB -0.002 29.672 29.762 -0.147 0.000 1.379 148 H HN 0.101 nan 8.280 nan 0.000 0.501 149 T N 0.962 115.391 114.554 -0.209 0.000 2.708 149 T HA -0.097 4.460 4.350 0.344 0.000 0.266 149 T C 1.948 176.417 174.700 -0.386 0.000 1.037 149 T CA 1.345 63.294 62.100 -0.251 0.000 1.146 149 T CB 0.010 68.773 68.868 -0.175 0.000 0.865 149 T HN 0.293 nan 8.240 nan 0.000 0.435 150 R N 0.942 121.117 120.500 -0.542 0.000 2.153 150 R HA 0.342 4.888 4.340 0.344 0.000 0.218 150 R C 1.555 177.412 176.300 -0.739 0.000 1.072 150 R CA 0.657 56.269 56.100 -0.814 0.000 0.990 150 R CB -0.983 28.393 30.300 -1.541 0.000 0.889 150 R HN 0.416 nan 8.270 nan 0.000 0.452 151 A N 1.551 124.046 122.820 -0.542 0.000 2.640 151 A HA -0.210 4.316 4.320 0.344 0.000 0.300 151 A C -0.306 177.222 177.584 -0.093 0.000 1.499 151 A CA 0.355 52.235 52.037 -0.262 0.000 0.759 151 A CB -2.407 16.462 19.000 -0.219 0.000 1.048 151 A HN 0.166 nan 8.150 nan 0.000 0.450 152 F N 0.953 120.923 119.950 0.034 0.000 2.553 152 F HA 0.269 5.001 4.527 0.342 0.000 0.356 152 F C 1.122 177.093 175.800 0.285 0.000 1.142 152 F CA -0.372 57.703 58.000 0.125 0.000 1.322 152 F CB 0.257 39.306 39.000 0.081 0.000 1.126 152 F HN 0.375 nan 8.300 nan 0.000 0.599 153 D N 2.460 123.092 120.400 0.386 0.000 2.506 153 D HA -0.016 4.831 4.640 0.344 0.000 0.234 153 D C 0.245 176.644 176.300 0.165 0.000 1.143 153 D CA 0.310 54.438 54.000 0.213 0.000 0.871 153 D CB 0.473 41.348 40.800 0.126 0.000 1.190 153 D HN 0.370 nan 8.370 nan 0.000 0.459 154 K N 1.204 121.534 120.400 -0.117 0.000 2.276 154 K HA 0.260 4.786 4.320 0.344 0.000 0.259 154 K C 0.199 176.611 176.600 -0.314 0.000 1.001 154 K CA -0.390 55.564 56.287 -0.555 0.000 0.927 154 K CB 0.655 32.822 32.500 -0.554 0.000 0.969 154 K HN 0.259 nan 8.250 nan 0.000 0.490 155 L N 1.967 122.952 121.223 -0.397 0.000 2.399 155 L HA 0.250 4.797 4.340 0.344 0.000 0.265 155 L C 0.225 177.147 176.870 0.086 0.000 1.089 155 L CA -0.973 53.812 54.840 -0.092 0.000 0.802 155 L CB 0.674 42.628 42.059 -0.175 0.000 1.180 155 L HN 0.569 nan 8.230 nan 0.000 0.454 156 N N 1.334 120.141 118.700 0.179 0.000 2.473 156 N HA 0.240 5.186 4.740 0.344 0.000 0.291 156 N C -0.578 175.102 175.510 0.283 0.000 1.083 156 N CA -0.725 52.433 53.050 0.180 0.000 0.951 156 N CB 1.358 39.904 38.487 0.099 0.000 1.164 156 N HN 0.327 nan 8.380 nan 0.000 0.480 157 K N 0.760 121.259 120.400 0.165 0.000 2.382 157 K HA 0.020 4.546 4.320 0.344 0.000 0.275 157 K C 0.740 177.431 176.600 0.151 0.000 1.009 157 K CA -0.277 56.055 56.287 0.075 0.000 0.970 157 K CB 1.010 33.505 32.500 -0.009 0.000 0.934 157 K HN 0.557 nan 8.250 nan 0.000 0.479 158 W N 0.000 121.317 121.300 0.029 0.000 2.388 158 W HA 0.000 4.866 4.660 0.343 0.000 0.303 158 W CA 0.000 57.387 57.345 0.071 0.000 1.226 158 W CB 0.000 29.532 29.460 0.121 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535