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 3h4v_1_H DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRNDXX XXXXXXGDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDXX XXXXEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.605 174.700 -0.159 0.000 1.109 5 T CA 0.000 62.038 62.100 -0.104 0.000 1.349 5 T CB 0.000 68.814 68.868 -0.091 0.000 0.612 6 V N 3.879 123.683 119.914 -0.182 0.000 2.585 6 V HA 0.283 4.403 4.120 0.000 0.000 0.296 6 V C -1.574 174.320 176.094 -0.333 0.000 1.035 6 V CA -1.232 60.908 62.300 -0.267 0.000 1.084 6 V CB 0.074 31.730 31.823 -0.279 0.000 0.953 6 V HN 0.388 nan 8.190 nan 0.000 0.483 7 P HA 0.400 nan 4.420 nan 0.000 0.279 7 P C -1.020 176.003 177.300 -0.461 0.000 1.252 7 P CA -0.394 62.404 63.100 -0.503 0.000 0.811 7 P CB 1.338 32.579 31.700 -0.765 0.000 1.035 8 V N 0.891 120.664 119.914 -0.235 0.000 2.487 8 V HA 0.606 4.726 4.120 0.000 0.000 0.298 8 V C 0.128 176.327 176.094 0.175 0.000 1.028 8 V CA -0.784 61.461 62.300 -0.092 0.000 0.860 8 V CB 1.331 33.072 31.823 -0.138 0.000 0.991 8 V HN 0.771 nan 8.190 nan 0.000 0.427 9 A N 4.870 127.856 122.820 0.277 0.000 2.317 9 A HA 0.843 5.163 4.320 0.000 0.000 0.327 9 A C -0.927 176.778 177.584 0.201 0.000 1.178 9 A CA -0.526 51.665 52.037 0.257 0.000 0.817 9 A CB 1.170 20.238 19.000 0.113 0.000 1.189 9 A HN 0.860 nan 8.150 nan 0.000 0.489 10 L N 3.874 125.234 121.223 0.228 0.000 2.257 10 L HA 0.617 4.957 4.340 0.000 0.000 0.290 10 L C -0.921 176.029 176.870 0.134 0.000 1.044 10 L CA -0.081 54.882 54.840 0.205 0.000 0.810 10 L CB 1.114 43.321 42.059 0.247 0.000 1.193 10 L HN 0.340 nan 8.230 nan 0.000 0.425 11 V N 4.674 124.659 119.914 0.119 0.000 2.350 11 V HA 0.468 4.588 4.120 0.000 0.000 0.285 11 V C 0.615 176.773 176.094 0.107 0.000 1.014 11 V CA -0.258 62.091 62.300 0.082 0.000 0.831 11 V CB 1.260 33.125 31.823 0.070 0.000 1.000 11 V HN 0.915 nan 8.190 nan 0.000 0.433 12 T N 1.098 115.682 114.554 0.049 0.000 2.788 12 T HA 0.520 4.870 4.350 0.000 0.000 0.280 12 T C 1.112 175.901 174.700 0.148 0.000 0.984 12 T CA 0.311 62.434 62.100 0.039 0.000 0.972 12 T CB 1.241 69.960 68.868 -0.249 0.000 1.039 12 T HN 1.902 nan 8.240 nan 0.000 0.530 13 G N 0.071 109.051 108.800 0.300 0.000 2.421 13 G HA2 -0.034 3.926 3.960 0.000 0.000 0.300 13 G HA3 -0.034 3.926 3.960 0.000 0.000 0.300 13 G C 0.735 175.751 174.900 0.193 0.000 0.974 13 G CA 0.221 45.474 45.100 0.256 0.000 1.062 13 G HN 1.502 nan 8.290 nan 0.000 0.514 14 A N -0.828 122.127 122.820 0.225 0.000 2.251 14 A HA 0.651 4.971 4.320 0.000 0.000 0.209 14 A C 2.459 180.109 177.584 0.109 0.000 1.187 14 A CA 1.332 53.459 52.037 0.149 0.000 0.823 14 A CB -0.182 18.915 19.000 0.162 0.000 0.846 14 A HN 1.708 nan 8.150 nan 0.000 0.486 15 A N 0.673 123.563 122.820 0.117 0.000 1.877 15 A HA 0.098 4.418 4.320 0.000 0.000 0.216 15 A C 1.216 178.817 177.584 0.029 0.000 1.186 15 A CA 1.667 53.738 52.037 0.056 0.000 0.620 15 A CB -0.138 18.894 19.000 0.053 0.000 0.822 15 A HN 0.672 nan 8.150 nan 0.000 0.443 16 K N -4.448 115.977 120.400 0.041 0.000 2.466 16 K HA 0.686 5.006 4.320 0.000 0.000 0.277 16 K C 0.229 176.841 176.600 0.021 0.000 1.039 16 K CA -0.752 55.548 56.287 0.022 0.000 0.904 16 K CB 1.308 33.818 32.500 0.016 0.000 1.506 16 K HN 0.118 nan 8.250 nan 0.000 0.441 17 R N -0.852 119.652 120.500 0.008 0.000 3.943 17 R HA -0.300 4.040 4.340 0.000 0.000 0.368 17 R C 1.455 177.755 176.300 -0.001 0.000 0.242 17 R CA 1.796 57.896 56.100 0.001 0.000 1.197 17 R CB -2.075 28.227 30.300 0.005 0.000 0.990 17 R HN 0.571 nan 8.270 nan 0.000 0.565 18 L N 0.100 121.323 121.223 0.000 0.000 2.049 18 L HA -0.035 4.305 4.340 0.000 0.000 0.203 18 L C 2.632 179.505 176.870 0.005 0.000 1.074 18 L CA 1.620 56.458 54.840 -0.004 0.000 0.749 18 L CB -0.972 41.080 42.059 -0.011 0.000 0.907 18 L HN 0.798 nan 8.230 nan 0.000 0.439 19 G N 0.719 109.532 108.800 0.021 0.000 2.672 19 G HA2 -0.382 3.578 3.960 0.000 0.000 0.218 19 G HA3 -0.382 3.578 3.960 0.000 0.000 0.218 19 G C 1.641 176.558 174.900 0.029 0.000 1.238 19 G CA 1.278 46.399 45.100 0.036 0.000 0.791 19 G HN 0.344 nan 8.290 nan 0.000 0.606 20 R N 0.046 120.563 120.500 0.028 0.000 2.170 20 R HA -0.066 4.274 4.340 0.000 0.000 0.242 20 R C 2.464 178.762 176.300 -0.003 0.000 1.145 20 R CA 1.859 57.966 56.100 0.013 0.000 0.984 20 R CB -0.447 29.856 30.300 0.005 0.000 0.869 20 R HN 0.364 nan 8.270 nan 0.000 0.455 21 S N 0.070 115.767 115.700 -0.004 0.000 2.414 21 S HA 0.085 4.555 4.470 0.000 0.000 0.227 21 S C 1.789 176.382 174.600 -0.012 0.000 1.022 21 S CA 0.531 58.725 58.200 -0.011 0.000 0.958 21 S CB 0.008 63.200 63.200 -0.013 0.000 0.797 21 S HN 0.348 nan 8.310 nan 0.000 0.493 22 I N 1.233 121.796 120.570 -0.010 0.000 2.252 22 I HA -0.112 4.058 4.170 0.000 0.000 0.245 22 I C 2.661 178.761 176.117 -0.029 0.000 1.102 22 I CA 1.098 62.385 61.300 -0.022 0.000 1.385 22 I CB -0.467 37.522 38.000 -0.019 0.000 1.064 22 I HN 0.291 nan 8.210 nan 0.000 0.414 23 A N 0.590 123.407 122.820 -0.005 0.000 1.854 23 A HA -0.193 4.127 4.320 0.000 0.000 0.214 23 A C 2.199 179.794 177.584 0.018 0.000 1.192 23 A CA 1.428 53.472 52.037 0.012 0.000 0.611 23 A CB -0.630 18.390 19.000 0.033 0.000 0.832 23 A HN 0.354 nan 8.150 nan 0.000 0.442 24 E N -0.613 119.582 120.200 -0.009 0.000 2.114 24 E HA -0.186 4.164 4.350 0.000 0.000 0.199 24 E C 2.050 178.664 176.600 0.022 0.000 1.008 24 E CA 1.108 57.495 56.400 -0.021 0.000 0.810 24 E CB -0.355 29.326 29.700 -0.032 0.000 0.739 24 E HN 0.619 nan 8.360 nan 0.000 0.456 25 G N 0.635 109.436 108.800 0.003 0.000 2.414 25 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 25 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 25 G C 1.540 176.426 174.900 -0.022 0.000 1.188 25 G CA 0.380 45.478 45.100 -0.004 0.000 0.783 25 G HN 0.088 nan 8.290 nan 0.000 0.537 26 L N -0.176 120.993 121.223 -0.091 0.000 2.017 26 L HA -0.136 4.204 4.340 0.000 0.000 0.208 26 L C 2.741 179.576 176.870 -0.057 0.000 1.073 26 L CA 1.474 56.158 54.840 -0.260 0.000 0.745 26 L CB -0.576 41.225 42.059 -0.431 0.000 0.894 26 L HN 0.337 nan 8.230 nan 0.000 0.432 27 H N 0.515 119.554 119.070 -0.052 0.000 2.457 27 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 27 H C 1.855 177.204 175.328 0.034 0.000 1.092 27 H CA 1.622 57.681 56.048 0.018 0.000 1.309 27 H CB 0.320 30.083 29.762 0.003 0.000 1.382 27 H HN 0.343 nan 8.280 nan 0.000 0.535 28 A N 0.693 123.635 122.820 0.203 0.000 2.123 28 A HA -0.003 4.317 4.320 0.000 0.000 0.214 28 A C 1.848 179.475 177.584 0.072 0.000 1.152 28 A CA 0.399 52.521 52.037 0.141 0.000 0.728 28 A CB 0.033 19.104 19.000 0.117 0.000 0.814 28 A HN 0.234 nan 8.150 nan 0.000 0.464 29 E N -0.229 120.024 120.200 0.089 0.000 2.505 29 E HA 0.118 4.468 4.350 0.000 0.000 0.197 29 E C 1.252 177.925 176.600 0.122 0.000 1.111 29 E CA 0.444 56.923 56.400 0.131 0.000 0.887 29 E CB -0.858 28.959 29.700 0.194 0.000 0.913 29 E HN 0.723 nan 8.360 nan 0.000 0.517 30 G N 0.595 109.410 108.800 0.026 0.000 2.153 30 G HA2 -0.337 3.623 3.960 0.000 0.000 0.252 30 G HA3 -0.337 3.623 3.960 0.000 0.000 0.252 30 G C 0.010 174.831 174.900 -0.132 0.000 0.994 30 G CA 0.257 45.301 45.100 -0.093 0.000 0.698 30 G HN 0.254 nan 8.290 nan 0.000 0.521 31 Y N 0.423 120.581 120.300 -0.236 0.000 2.330 31 Y HA 0.495 5.045 4.550 0.000 0.000 0.341 31 Y C 0.982 176.661 175.900 -0.368 0.000 1.278 31 Y CA 0.201 58.153 58.100 -0.246 0.000 1.453 31 Y CB 0.855 39.224 38.460 -0.151 0.000 1.342 31 Y HN 0.471 nan 8.280 nan 0.000 0.590 32 A N 1.812 124.461 122.820 -0.286 0.000 2.301 32 A HA 0.677 4.997 4.320 0.000 0.000 0.312 32 A C -1.248 176.119 177.584 -0.362 0.000 1.182 32 A CA -0.588 51.122 52.037 -0.546 0.000 0.826 32 A CB 0.282 18.556 19.000 -1.211 0.000 1.134 32 A HN 0.477 nan 8.150 nan 0.000 0.501 33 V N 1.598 121.409 119.914 -0.172 0.000 2.495 33 V HA 0.300 4.420 4.120 0.000 0.000 0.298 33 V C -0.040 176.208 176.094 0.255 0.000 1.031 33 V CA -0.798 61.544 62.300 0.070 0.000 0.871 33 V CB 1.332 33.231 31.823 0.126 0.000 0.988 33 V HN 0.985 nan 8.190 nan 0.000 0.432 34 C N 7.046 126.530 119.300 0.307 0.000 2.289 34 C HA 0.459 4.919 4.460 0.000 0.000 0.340 34 C C 0.585 175.716 174.990 0.234 0.000 1.152 34 C CA -0.541 58.671 59.018 0.323 0.000 1.650 34 C CB -1.586 26.342 27.740 0.313 0.000 2.203 34 C HN 0.825 nan 8.230 nan 0.000 0.511 35 L N 8.090 129.445 121.223 0.220 0.000 2.399 35 L HA 0.206 4.546 4.340 0.000 0.000 0.257 35 L C 1.221 178.243 176.870 0.253 0.000 1.236 35 L CA -0.067 54.900 54.840 0.211 0.000 1.144 35 L CB -0.747 41.418 42.059 0.177 0.000 1.379 35 L HN 0.751 nan 8.230 nan 0.000 0.414 36 H N 3.569 122.728 119.070 0.148 0.000 2.948 36 H HA 0.044 4.600 4.556 0.000 0.000 0.351 36 H C -1.069 174.382 175.328 0.205 0.000 1.079 36 H CA 0.448 56.560 56.048 0.107 0.000 1.407 36 H CB 0.723 30.521 29.762 0.061 0.000 1.373 36 H HN 0.452 nan 8.280 nan 0.000 0.605 37 Y N 1.361 121.168 120.300 -0.822 0.000 2.655 37 Y HA 0.336 4.886 4.550 0.000 0.000 0.336 37 Y C -0.137 175.472 175.900 -0.486 0.000 1.154 37 Y CA -0.988 56.811 58.100 -0.501 0.000 1.055 37 Y CB 1.064 39.448 38.460 -0.126 0.000 1.295 37 Y HN 0.701 nan 8.280 nan 0.000 0.465 38 H N 0.235 119.315 119.070 0.015 0.000 5.160 38 H HA 0.424 4.980 4.556 0.000 0.000 0.101 38 H C 0.953 176.425 175.328 0.239 0.000 1.326 38 H CA -0.228 55.865 56.048 0.075 0.000 0.614 38 H CB 0.885 30.735 29.762 0.147 0.000 1.662 38 H HN 0.740 nan 8.280 nan 0.000 0.195 39 R N 0.195 120.748 120.500 0.088 0.000 2.193 39 R HA 0.103 4.443 4.340 0.000 0.000 0.213 39 R C 0.806 177.137 176.300 0.052 0.000 1.055 39 R CA 0.442 56.545 56.100 0.005 0.000 0.995 39 R CB 0.135 30.386 30.300 -0.082 0.000 0.893 39 R HN -0.032 nan 8.270 nan 0.000 0.459 40 S N 0.811 116.551 115.700 0.067 0.000 4.120 40 S HA 0.302 4.772 4.470 0.000 0.000 0.196 40 S C 0.782 175.189 174.600 -0.323 0.000 1.447 40 S CA -0.399 57.763 58.200 -0.064 0.000 0.939 40 S CB 0.809 64.001 63.200 -0.015 0.000 1.496 40 S HN 0.397 nan 8.310 nan 0.000 0.460 41 A N 2.338 124.929 122.820 -0.382 0.000 1.878 41 A HA 0.238 4.558 4.320 0.000 0.000 0.213 41 A C 2.290 179.606 177.584 -0.447 0.000 1.192 41 A CA 1.140 52.742 52.037 -0.725 0.000 0.619 41 A CB -0.936 17.916 19.000 -0.248 0.000 0.837 41 A HN 0.692 nan 8.150 nan 0.000 0.446 42 A N 0.270 122.953 122.820 -0.228 0.000 1.873 42 A HA -0.221 4.099 4.320 0.000 0.000 0.218 42 A C 1.875 179.366 177.584 -0.154 0.000 1.193 42 A CA 2.176 54.124 52.037 -0.148 0.000 0.629 42 A CB -0.606 18.341 19.000 -0.089 0.000 0.826 42 A HN 0.524 nan 8.150 nan 0.000 0.447 43 E N -0.158 119.949 120.200 -0.155 0.000 2.152 43 E HA 0.119 4.469 4.350 0.000 0.000 0.192 43 E C 2.149 178.671 176.600 -0.131 0.000 0.983 43 E CA 1.024 57.357 56.400 -0.113 0.000 0.818 43 E CB -0.424 29.230 29.700 -0.076 0.000 0.758 43 E HN 0.581 nan 8.360 nan 0.000 0.467 44 A N 1.170 123.853 122.820 -0.229 0.000 1.972 44 A HA -0.193 4.127 4.320 0.000 0.000 0.219 44 A C 1.529 179.027 177.584 -0.143 0.000 1.169 44 A CA 1.733 53.642 52.037 -0.213 0.000 0.635 44 A CB -0.328 18.385 19.000 -0.479 0.000 0.810 44 A HN 0.156 nan 8.150 nan 0.000 0.446 45 N N -0.201 118.395 118.700 -0.174 0.000 2.432 45 N HA 0.158 4.898 4.740 0.000 0.000 0.174 45 N C 1.715 177.192 175.510 -0.055 0.000 1.037 45 N CA 1.110 54.105 53.050 -0.092 0.000 0.892 45 N CB -0.581 37.847 38.487 -0.098 0.000 1.049 45 N HN 0.367 nan 8.380 nan 0.000 0.442 46 A N 1.135 123.917 122.820 -0.064 0.000 1.948 46 A HA -0.120 4.200 4.320 0.000 0.000 0.220 46 A C 2.114 179.675 177.584 -0.038 0.000 1.177 46 A CA 1.181 53.191 52.037 -0.044 0.000 0.636 46 A CB -0.684 18.289 19.000 -0.046 0.000 0.815 46 A HN 0.261 nan 8.150 nan 0.000 0.449 47 L N -0.764 120.432 121.223 -0.044 0.000 2.056 47 L HA -0.035 4.305 4.340 0.000 0.000 0.207 47 L C 2.499 179.348 176.870 -0.036 0.000 1.078 47 L CA 2.568 57.383 54.840 -0.042 0.000 0.749 47 L CB -0.703 41.334 42.059 -0.038 0.000 0.901 47 L HN 0.274 nan 8.230 nan 0.000 0.433 48 S N -0.882 114.812 115.700 -0.011 0.000 2.387 48 S HA -0.071 4.399 4.470 0.000 0.000 0.226 48 S C 2.124 176.738 174.600 0.024 0.000 1.026 48 S CA 0.985 59.198 58.200 0.021 0.000 0.972 48 S CB -0.411 62.814 63.200 0.043 0.000 0.814 48 S HN 0.681 nan 8.310 nan 0.000 0.477 49 A N 0.773 123.600 122.820 0.011 0.000 1.851 49 A HA -0.122 4.198 4.320 0.000 0.000 0.216 49 A C 2.331 179.919 177.584 0.006 0.000 1.195 49 A CA 2.454 54.499 52.037 0.014 0.000 0.622 49 A CB -1.770 17.233 19.000 0.005 0.000 0.831 49 A HN 0.525 nan 8.150 nan 0.000 0.444 50 T N 0.364 114.908 114.554 -0.016 0.000 2.649 50 T HA -0.203 4.147 4.350 0.000 0.000 0.268 50 T C 1.661 176.333 174.700 -0.048 0.000 1.036 50 T CA 1.980 64.060 62.100 -0.033 0.000 1.157 50 T CB -0.459 68.377 68.868 -0.052 0.000 0.861 50 T HN 0.392 nan 8.240 nan 0.000 0.445 51 L N 0.315 121.489 121.223 -0.081 0.000 2.446 51 L HA 0.126 4.466 4.340 0.000 0.000 0.219 51 L C 2.417 179.341 176.870 0.089 0.000 1.116 51 L CA 0.502 55.264 54.840 -0.130 0.000 0.844 51 L CB -0.270 41.540 42.059 -0.415 0.000 0.970 51 L HN 0.155 nan 8.230 nan 0.000 0.457 52 N N 0.293 119.040 118.700 0.079 0.000 2.336 52 N HA 0.028 4.768 4.740 0.000 0.000 0.177 52 N C 1.971 177.532 175.510 0.085 0.000 1.018 52 N CA 1.067 54.184 53.050 0.112 0.000 0.878 52 N CB 0.154 38.704 38.487 0.105 0.000 0.997 52 N HN 0.220 nan 8.380 nan 0.000 0.433 53 A N 1.717 124.570 122.820 0.055 0.000 1.884 53 A HA -0.209 4.111 4.320 0.000 0.000 0.219 53 A C 2.291 179.906 177.584 0.052 0.000 1.197 53 A CA 1.552 53.615 52.037 0.043 0.000 0.637 53 A CB -0.580 18.435 19.000 0.024 0.000 0.827 53 A HN 0.230 nan 8.150 nan 0.000 0.450 54 R N -1.370 119.166 120.500 0.060 0.000 2.062 54 R HA 0.041 4.381 4.340 0.000 0.000 0.229 54 R C 0.291 176.653 176.300 0.102 0.000 1.128 54 R CA 1.046 57.192 56.100 0.077 0.000 0.960 54 R CB 0.038 30.388 30.300 0.084 0.000 0.855 54 R HN 0.385 nan 8.270 nan 0.000 0.432 55 R N 0.558 121.145 120.500 0.144 0.000 2.507 55 R HA 0.300 4.639 4.340 0.000 0.000 0.298 55 R C -2.621 173.754 176.300 0.125 0.000 1.087 55 R CA -2.067 54.103 56.100 0.116 0.000 0.917 55 R CB 2.157 32.505 30.300 0.081 0.000 1.173 55 R HN 0.105 nan 8.270 nan 0.000 0.472 56 P HA -0.163 nan 4.420 nan 0.000 0.263 56 P C -0.204 177.193 177.300 0.160 0.000 1.175 56 P CA 0.521 63.690 63.100 0.115 0.000 0.761 56 P CB 0.473 32.225 31.700 0.087 0.000 0.794 57 N N 2.033 120.862 118.700 0.216 0.000 2.716 57 N HA -0.206 4.534 4.740 0.000 0.000 0.250 57 N C 0.144 175.916 175.510 0.436 0.000 1.033 57 N CA 1.177 54.444 53.050 0.362 0.000 0.727 57 N CB -1.503 37.213 38.487 0.382 0.000 0.950 57 N HN 0.383 nan 8.380 nan 0.000 0.541 58 S N -2.157 113.719 115.700 0.294 0.000 2.578 58 S HA 0.631 5.101 4.470 0.000 0.000 0.231 58 S C 0.342 175.052 174.600 0.184 0.000 0.994 58 S CA 0.109 58.382 58.200 0.121 0.000 0.956 58 S CB 0.859 64.087 63.200 0.046 0.000 0.870 58 S HN 0.877 nan 8.310 nan 0.000 0.494 59 A N 1.798 124.869 122.820 0.418 0.000 2.550 59 A HA 0.635 4.955 4.320 0.000 0.000 0.282 59 A C -0.607 177.161 177.584 0.308 0.000 1.071 59 A CA -0.876 51.381 52.037 0.366 0.000 0.838 59 A CB 0.414 19.542 19.000 0.212 0.000 1.361 59 A HN 0.749 nan 8.150 nan 0.000 0.408 60 I N 0.630 121.390 120.570 0.317 0.000 2.525 60 I HA 0.903 5.073 4.170 0.000 0.000 0.301 60 I C 0.173 176.359 176.117 0.115 0.000 0.992 60 I CA -0.374 60.948 61.300 0.037 0.000 1.162 60 I CB 2.264 40.090 38.000 -0.291 0.000 1.332 60 I HN 0.538 nan 8.210 nan 0.000 0.458 61 T N 2.899 117.520 114.554 0.112 0.000 2.929 61 T HA 0.812 5.162 4.350 0.000 0.000 0.284 61 T C -0.422 174.352 174.700 0.123 0.000 1.014 61 T CA -0.615 61.604 62.100 0.198 0.000 1.051 61 T CB 1.754 70.808 68.868 0.309 0.000 1.028 61 T HN 0.626 nan 8.240 nan 0.000 0.485 62 V N 1.677 121.602 119.914 0.019 0.000 2.924 62 V HA 0.429 4.549 4.120 0.000 0.000 0.300 62 V C -0.976 174.813 176.094 -0.509 0.000 1.227 62 V CA -0.999 61.208 62.300 -0.155 0.000 0.954 62 V CB 2.020 33.823 31.823 -0.034 0.000 1.055 62 V HN 1.006 nan 8.190 nan 0.000 0.429 63 Q N 2.146 121.590 119.800 -0.593 0.000 2.271 63 Q HA 0.822 5.162 4.340 0.000 0.000 0.258 63 Q C -0.707 175.141 176.000 -0.254 0.000 0.936 63 Q CA -0.251 55.121 55.803 -0.718 0.000 0.909 63 Q CB 2.019 30.354 28.738 -0.672 0.000 1.253 63 Q HN 1.075 nan 8.270 nan 0.000 0.440 64 A N 3.402 126.141 122.820 -0.134 0.000 2.572 64 A HA 0.378 4.698 4.320 0.000 0.000 0.295 64 A C -1.345 176.321 177.584 0.138 0.000 1.072 64 A CA -0.761 51.328 52.037 0.087 0.000 0.691 64 A CB 1.524 20.597 19.000 0.122 0.000 1.291 64 A HN 0.691 nan 8.150 nan 0.000 0.404 65 D N 0.981 121.442 120.400 0.102 0.000 2.348 65 D HA 0.399 5.039 4.640 0.000 0.000 0.253 65 D C 0.642 176.910 176.300 -0.054 0.000 1.161 65 D CA 0.203 54.154 54.000 -0.080 0.000 0.876 65 D CB 0.648 41.541 40.800 0.155 0.000 1.160 65 D HN 0.378 nan 8.370 nan 0.000 0.459 66 L N 1.939 123.075 121.223 -0.144 0.000 2.638 66 L HA 0.122 4.462 4.340 0.000 0.000 0.232 66 L C 1.162 178.039 176.870 0.012 0.000 1.099 66 L CA -0.202 54.614 54.840 -0.040 0.000 0.883 66 L CB -0.005 42.005 42.059 -0.081 0.000 1.136 66 L HN 0.294 nan 8.230 nan 0.000 0.492 67 S N 1.224 116.927 115.700 0.005 0.000 2.553 67 S HA -0.190 4.280 4.470 0.000 0.000 0.293 67 S C 0.765 175.431 174.600 0.110 0.000 1.296 67 S CA -0.043 58.204 58.200 0.079 0.000 1.046 67 S CB 0.104 63.367 63.200 0.105 0.000 0.810 67 S HN 0.423 nan 8.310 nan 0.000 0.505 68 N N 2.599 121.378 118.700 0.132 0.000 3.105 68 N HA 0.139 4.879 4.740 0.000 0.000 0.309 68 N C -0.327 175.262 175.510 0.131 0.000 1.291 68 N CA -0.189 52.953 53.050 0.153 0.000 1.153 68 N CB -0.443 38.134 38.487 0.149 0.000 1.447 68 N HN 0.447 nan 8.380 nan 0.000 0.555 69 V N -2.159 117.827 119.914 0.121 0.000 2.919 69 V HA 0.863 4.983 4.120 0.000 0.000 0.316 69 V C 0.433 176.583 176.094 0.093 0.000 1.077 69 V CA -1.568 60.791 62.300 0.099 0.000 0.977 69 V CB 1.248 33.127 31.823 0.093 0.000 1.039 69 V HN 0.177 nan 8.190 nan 0.000 0.441 70 A N 1.895 124.759 122.820 0.074 0.000 2.316 70 A HA 0.830 5.150 4.320 0.000 0.000 0.284 70 A C 0.435 178.055 177.584 0.059 0.000 1.115 70 A CA 0.316 52.389 52.037 0.061 0.000 0.812 70 A CB 0.470 19.498 19.000 0.047 0.000 1.064 70 A HN 1.502 nan 8.150 nan 0.000 0.489 71 T N -1.610 112.976 114.554 0.054 0.000 2.831 71 T HA 0.753 5.103 4.350 0.000 0.000 0.287 71 T C -0.081 174.643 174.700 0.041 0.000 1.070 71 T CA -0.144 61.988 62.100 0.053 0.000 1.010 71 T CB 1.203 70.109 68.868 0.063 0.000 1.264 71 T HN 1.624 nan 8.240 nan 0.000 0.532 72 A N 2.343 125.186 122.820 0.039 0.000 2.409 72 A HA 0.649 4.969 4.320 0.000 0.000 0.267 72 A C -1.632 175.968 177.584 0.026 0.000 1.127 72 A CA -1.055 51.000 52.037 0.030 0.000 0.795 72 A CB -0.931 18.086 19.000 0.028 0.000 1.061 72 A HN 0.788 nan 8.150 nan 0.000 0.502 82 P HA 0.207 nan 4.420 nan 0.000 0.257 82 P C -0.128 177.188 177.300 0.025 0.000 1.189 82 P CA 0.242 63.356 63.100 0.024 0.000 0.780 82 P CB 0.354 32.068 31.700 0.024 0.000 0.772 83 V N 4.502 124.434 119.914 0.030 0.000 2.470 83 V HA 0.131 4.251 4.120 0.000 0.000 0.276 83 V C 1.196 177.316 176.094 0.044 0.000 1.040 83 V CA 0.074 62.394 62.300 0.033 0.000 1.008 83 V CB 0.351 32.194 31.823 0.033 0.000 0.990 83 V HN 0.602 nan 8.190 nan 0.000 0.477 84 T N 2.603 117.185 114.554 0.046 0.000 2.927 84 T HA 0.406 4.756 4.350 0.000 0.000 0.281 84 T C 0.996 175.742 174.700 0.077 0.000 0.998 84 T CA -0.519 61.617 62.100 0.061 0.000 1.019 84 T CB 1.390 70.289 68.868 0.050 0.000 1.061 84 T HN 0.362 nan 8.240 nan 0.000 0.518 85 L N 1.553 122.842 121.223 0.111 0.000 1.991 85 L HA -0.071 4.269 4.340 0.000 0.000 0.221 85 L C 2.181 179.097 176.870 0.077 0.000 1.079 85 L CA 2.386 57.315 54.840 0.148 0.000 0.778 85 L CB -1.421 40.796 42.059 0.263 0.000 0.893 85 L HN 0.857 nan 8.230 nan 0.000 0.437 86 F N -0.066 119.707 119.950 -0.296 0.000 2.111 86 F HA -0.350 4.177 4.527 0.000 0.000 0.300 86 F C 2.194 177.825 175.800 -0.281 0.000 1.088 86 F CA 2.586 60.169 58.000 -0.696 0.000 1.243 86 F CB -0.713 37.699 39.000 -0.980 0.000 0.996 86 F HN 0.192 nan 8.300 nan 0.000 0.483 87 T N 1.017 115.616 114.554 0.075 0.000 2.732 87 T HA -0.127 4.223 4.350 0.000 0.000 0.261 87 T C 1.956 176.623 174.700 -0.055 0.000 1.040 87 T CA 1.375 63.520 62.100 0.075 0.000 1.145 87 T CB -0.232 68.705 68.868 0.115 0.000 0.866 87 T HN 0.263 nan 8.240 nan 0.000 0.427 88 R N 0.398 120.887 120.500 -0.019 0.000 2.119 88 R HA -0.143 4.197 4.340 0.000 0.000 0.246 88 R C 2.677 178.953 176.300 -0.040 0.000 1.146 88 R CA 1.586 57.681 56.100 -0.008 0.000 0.962 88 R CB -1.172 29.146 30.300 0.031 0.000 0.863 88 R HN 0.426 nan 8.270 nan 0.000 0.442 89 C N -0.046 119.193 119.300 -0.101 0.000 2.508 89 C HA 0.054 4.514 4.460 0.000 0.000 0.280 89 C C 2.971 177.842 174.990 -0.198 0.000 1.262 89 C CA 0.487 59.433 59.018 -0.120 0.000 1.706 89 C CB -1.120 26.565 27.740 -0.092 0.000 2.078 89 C HN 0.602 nan 8.230 nan 0.000 0.480 90 A N 0.531 123.090 122.820 -0.434 0.000 2.001 90 A HA -0.340 3.980 4.320 0.000 0.000 0.224 90 A C 1.917 179.412 177.584 -0.149 0.000 1.203 90 A CA 2.488 54.285 52.037 -0.400 0.000 0.667 90 A CB -0.720 17.986 19.000 -0.489 0.000 0.823 90 A HN 0.777 nan 8.150 nan 0.000 0.473 91 E N -0.905 119.238 120.200 -0.095 0.000 2.230 91 E HA 0.050 4.400 4.350 0.000 0.000 0.192 91 E C 1.892 178.500 176.600 0.015 0.000 0.987 91 E CA 0.392 56.778 56.400 -0.023 0.000 0.841 91 E CB -0.106 29.588 29.700 -0.011 0.000 0.783 91 E HN 0.665 nan 8.360 nan 0.000 0.481 92 L N 0.249 121.485 121.223 0.020 0.000 2.156 92 L HA -0.120 4.220 4.340 0.000 0.000 0.208 92 L C 2.283 179.216 176.870 0.105 0.000 1.095 92 L CA 0.590 55.471 54.840 0.069 0.000 0.770 92 L CB -0.225 41.881 42.059 0.078 0.000 0.914 92 L HN 0.085 nan 8.230 nan 0.000 0.439 93 V N 0.142 120.115 119.914 0.097 0.000 2.323 93 V HA -0.219 3.901 4.120 0.000 0.000 0.244 93 V C 2.795 179.022 176.094 0.221 0.000 1.041 93 V CA 1.629 64.027 62.300 0.162 0.000 1.025 93 V CB -0.755 31.132 31.823 0.107 0.000 0.656 93 V HN 0.444 nan 8.190 nan 0.000 0.451 94 A N 0.362 123.254 122.820 0.119 0.000 1.892 94 A HA -0.238 4.082 4.320 0.000 0.000 0.218 94 A C 2.435 180.106 177.584 0.145 0.000 1.188 94 A CA 2.402 54.510 52.037 0.117 0.000 0.631 94 A CB -0.943 18.083 19.000 0.043 0.000 0.822 94 A HN 0.614 nan 8.150 nan 0.000 0.447 95 A N -1.277 121.606 122.820 0.105 0.000 1.986 95 A HA -0.198 4.122 4.320 0.000 0.000 0.220 95 A C 2.283 179.913 177.584 0.076 0.000 1.171 95 A CA 1.819 53.897 52.037 0.069 0.000 0.640 95 A CB -1.202 17.824 19.000 0.044 0.000 0.811 95 A HN 0.636 nan 8.150 nan 0.000 0.451 96 C N -2.661 116.739 119.300 0.165 0.000 2.476 96 C HA -0.011 4.449 4.460 0.000 0.000 0.278 96 C C 2.449 177.535 174.990 0.160 0.000 1.274 96 C CA 0.828 59.976 59.018 0.216 0.000 1.713 96 C CB -1.535 26.343 27.740 0.231 0.000 2.039 96 C HN 0.715 nan 8.230 nan 0.000 0.484 97 Y N 1.262 121.626 120.300 0.107 0.000 2.242 97 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 97 Y C 2.813 178.746 175.900 0.055 0.000 1.137 97 Y CA 1.944 60.092 58.100 0.080 0.000 1.181 97 Y CB -0.970 37.509 38.460 0.033 0.000 0.989 97 Y HN 0.271 nan 8.280 nan 0.000 0.527 98 T N -1.816 112.839 114.554 0.169 0.000 2.788 98 T HA -0.235 4.115 4.350 0.000 0.000 0.268 98 T C 1.546 176.234 174.700 -0.021 0.000 1.044 98 T CA 1.963 64.101 62.100 0.064 0.000 1.139 98 T CB -0.373 68.520 68.868 0.042 0.000 0.867 98 T HN 0.512 nan 8.240 nan 0.000 0.454 99 H N -1.697 117.256 119.070 -0.194 0.000 2.465 99 H HA 0.059 4.615 4.556 0.000 0.000 0.289 99 H C 1.207 176.269 175.328 -0.442 0.000 1.022 99 H CA 0.923 56.692 56.048 -0.465 0.000 1.340 99 H CB 0.309 29.541 29.762 -0.883 0.000 1.437 99 H HN 0.302 nan 8.280 nan 0.000 0.539 100 W N -1.181 120.183 121.300 0.106 0.000 2.199 100 W HA 0.361 5.021 4.660 -0.000 0.000 0.264 100 W C 0.993 177.471 176.519 -0.068 0.000 0.923 100 W CA 0.616 57.981 57.345 0.032 0.000 1.221 100 W CB 0.226 29.715 29.460 0.048 0.000 0.974 100 W HN 0.346 nan 8.180 nan 0.000 0.562 101 G N 2.869 111.728 108.800 0.098 0.000 2.160 101 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 101 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 101 G C 0.189 174.996 174.900 -0.155 0.000 1.008 101 G CA 0.747 45.865 45.100 0.031 0.000 0.724 101 G HN 0.326 nan 8.290 nan 0.000 0.514 102 R N -2.358 117.836 120.500 -0.509 0.000 2.690 102 R HA 0.669 5.009 4.340 0.000 0.000 0.269 102 R C -1.639 174.129 176.300 -0.887 0.000 1.037 102 R CA -0.521 55.148 56.100 -0.719 0.000 0.877 102 R CB 0.951 31.116 30.300 -0.225 0.000 1.255 102 R HN 0.602 nan 8.270 nan 0.000 0.467 103 C N 2.254 121.144 119.300 -0.683 0.000 2.571 103 C HA 0.352 4.812 4.460 0.000 0.000 0.343 103 C C 0.344 175.308 174.990 -0.043 0.000 1.082 103 C CA -0.429 58.451 59.018 -0.230 0.000 1.339 103 C CB 0.728 28.405 27.740 -0.105 0.000 1.893 103 C HN 0.935 nan 8.230 nan 0.000 0.445 104 D N 1.872 122.380 120.400 0.180 0.000 2.144 104 D HA 0.064 4.704 4.640 0.000 0.000 0.207 104 D C 0.457 177.164 176.300 0.677 0.000 0.970 104 D CA 1.354 55.556 54.000 0.336 0.000 0.853 104 D CB 0.443 41.285 40.800 0.071 0.000 1.007 104 D HN 0.368 nan 8.370 nan 0.000 0.469 105 V N 1.576 121.837 119.914 0.578 0.000 2.555 105 V HA 0.317 4.437 4.120 0.000 0.000 0.302 105 V C -0.664 175.672 176.094 0.403 0.000 1.038 105 V CA -0.832 61.731 62.300 0.437 0.000 0.887 105 V CB 2.442 34.427 31.823 0.270 0.000 0.991 105 V HN 0.007 nan 8.190 nan 0.000 0.434 106 L N 6.415 127.688 121.223 0.084 0.000 2.346 106 L HA 0.785 5.125 4.340 0.000 0.000 0.276 106 L C -0.810 176.012 176.870 -0.080 0.000 1.006 106 L CA -0.081 54.755 54.840 -0.006 0.000 0.817 106 L CB 2.012 43.921 42.059 -0.250 0.000 1.272 106 L HN 0.397 nan 8.230 nan 0.000 0.421 107 V N 4.730 124.629 119.914 -0.025 0.000 2.349 107 V HA 0.436 4.556 4.120 0.000 0.000 0.284 107 V C -0.407 175.665 176.094 -0.037 0.000 1.014 107 V CA -0.723 61.553 62.300 -0.040 0.000 0.826 107 V CB 1.167 32.977 31.823 -0.023 0.000 1.009 107 V HN 0.728 nan 8.190 nan 0.000 0.431 108 N N 3.956 122.622 118.700 -0.057 0.000 2.605 108 N HA 0.086 4.826 4.740 0.000 0.000 0.258 108 N C 0.741 176.229 175.510 -0.037 0.000 1.156 108 N CA 0.144 53.161 53.050 -0.054 0.000 1.008 108 N CB 0.586 39.032 38.487 -0.067 0.000 1.354 108 N HN 0.792 nan 8.380 nan 0.000 0.509 109 N N 0.953 119.641 118.700 -0.019 0.000 2.445 109 N HA 0.068 4.809 4.740 0.000 0.000 0.204 109 N C -0.030 175.493 175.510 0.022 0.000 1.098 109 N CA -0.192 52.860 53.050 0.003 0.000 0.859 109 N CB 0.332 38.829 38.487 0.016 0.000 1.249 109 N HN 0.320 nan 8.380 nan 0.000 0.462 110 A N 0.257 123.087 122.820 0.017 0.000 2.524 110 A HA 0.467 4.787 4.320 0.000 0.000 0.250 110 A C -0.153 177.464 177.584 0.055 0.000 1.078 110 A CA 0.197 52.263 52.037 0.049 0.000 0.761 110 A CB -0.106 18.917 19.000 0.038 0.000 1.012 110 A HN 0.225 nan 8.150 nan 0.000 0.500 111 S N 1.555 117.316 115.700 0.101 0.000 2.652 111 S HA 0.474 4.944 4.470 0.000 0.000 0.273 111 S C -0.175 174.534 174.600 0.182 0.000 1.172 111 S CA -0.181 58.098 58.200 0.131 0.000 1.009 111 S CB 0.635 63.918 63.200 0.138 0.000 1.094 111 S HN 1.389 nan 8.310 nan 0.000 0.471 112 S N 3.359 119.168 115.700 0.182 0.000 2.568 112 S HA 0.626 5.096 4.470 0.000 0.000 0.282 112 S C -0.564 174.160 174.600 0.206 0.000 1.338 112 S CA -0.298 58.014 58.200 0.186 0.000 1.045 112 S CB 0.396 63.655 63.200 0.098 0.000 0.873 112 S HN 0.897 nan 8.310 nan 0.000 0.516 113 F N 3.536 123.448 119.950 -0.064 0.000 3.152 113 F HA 0.506 5.033 4.527 -0.000 0.000 0.367 113 F C -1.797 173.995 175.800 -0.012 0.000 1.272 113 F CA -0.975 56.934 58.000 -0.152 0.000 1.172 113 F CB 0.483 39.363 39.000 -0.200 0.000 1.552 113 F HN 0.771 nan 8.300 nan 0.000 0.616 114 Y N 3.797 123.860 120.300 -0.396 0.000 2.592 114 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 114 Y C -3.179 172.150 175.900 -0.952 0.000 1.136 114 Y CA -3.216 54.487 58.100 -0.662 0.000 1.042 114 Y CB 0.443 38.715 38.460 -0.313 0.000 1.325 114 Y HN 0.231 nan 8.280 nan 0.000 0.457 115 P HA 0.154 nan 4.420 nan 0.000 0.269 115 P C -0.064 177.063 177.300 -0.289 0.000 1.217 115 P CA 0.232 62.790 63.100 -0.904 0.000 0.783 115 P CB 0.737 32.126 31.700 -0.519 0.000 0.898 116 T N -2.211 112.241 114.554 -0.170 0.000 3.686 116 T HA 0.343 4.693 4.350 0.000 0.000 0.248 116 T C -2.840 171.861 174.700 0.001 0.000 1.090 116 T CA -1.964 60.120 62.100 -0.027 0.000 1.659 116 T CB -0.315 68.568 68.868 0.025 0.000 0.780 116 T HN 0.067 nan 8.240 nan 0.000 0.632 117 P HA 0.082 nan 4.420 nan 0.000 0.266 117 P C 0.657 177.971 177.300 0.023 0.000 1.180 117 P CA -0.026 63.085 63.100 0.017 0.000 0.765 117 P CB 0.574 32.278 31.700 0.007 0.000 0.806 118 L N 1.806 123.048 121.223 0.031 0.000 2.640 118 L HA 0.243 4.583 4.340 0.000 0.000 0.230 118 L C 0.582 177.464 176.870 0.021 0.000 1.123 118 L CA 0.108 54.964 54.840 0.027 0.000 0.900 118 L CB -0.484 41.594 42.059 0.032 0.000 1.146 118 L HN 0.364 nan 8.230 nan 0.000 0.484 119 L N -3.815 117.421 121.223 0.020 0.000 3.076 119 L HA 0.617 4.957 4.340 0.000 0.000 0.298 119 L C -0.572 176.306 176.870 0.014 0.000 0.928 119 L CA -0.972 53.877 54.840 0.015 0.000 1.047 119 L CB 1.028 43.095 42.059 0.014 0.000 1.632 119 L HN -0.151 nan 8.230 nan 0.000 0.356 120 R N -1.193 119.314 120.500 0.011 0.000 3.340 120 R HA 0.252 4.592 4.340 0.000 0.000 0.264 120 R C -0.773 175.532 176.300 0.008 0.000 0.954 120 R CA -0.198 55.908 56.100 0.011 0.000 0.808 120 R CB 0.175 30.480 30.300 0.008 0.000 1.619 120 R HN 0.829 nan 8.270 nan 0.000 0.428 121 N N 1.693 120.397 118.700 0.007 0.000 2.870 121 N HA -0.113 4.627 4.740 0.000 0.000 0.206 121 N C -0.469 175.044 175.510 0.005 0.000 1.424 121 N CA 0.937 53.990 53.050 0.006 0.000 0.992 121 N CB -0.901 37.589 38.487 0.004 0.000 1.123 121 N HN 0.318 nan 8.380 nan 0.000 0.451 132 D N 0.436 120.832 120.400 -0.006 0.000 2.338 132 D HA 0.091 4.731 4.640 0.000 0.000 0.208 132 D C 2.281 178.580 176.300 -0.002 0.000 0.997 132 D CA 0.257 54.254 54.000 -0.006 0.000 0.880 132 D CB 0.565 41.362 40.800 -0.006 0.000 0.980 132 D HN 0.352 nan 8.370 nan 0.000 0.509 133 R N 0.586 121.086 120.500 -0.001 0.000 2.080 133 R HA 0.035 4.375 4.340 0.000 0.000 0.222 133 R C 1.957 178.259 176.300 0.004 0.000 1.107 133 R CA 0.814 56.914 56.100 0.000 0.000 0.980 133 R CB 0.079 30.379 30.300 -0.001 0.000 0.879 133 R HN 0.031 nan 8.270 nan 0.000 0.439 134 E N 0.475 120.677 120.200 0.003 0.000 2.017 134 E HA -0.153 4.197 4.350 0.000 0.000 0.193 134 E C 1.134 177.741 176.600 0.012 0.000 0.997 134 E CA 1.624 58.028 56.400 0.007 0.000 0.804 134 E CB -0.143 29.559 29.700 0.004 0.000 0.757 134 E HN 0.312 nan 8.360 nan 0.000 0.448 135 A N 0.634 123.457 122.820 0.006 0.000 2.252 135 A HA 0.046 4.366 4.320 0.000 0.000 0.207 135 A C 1.879 179.479 177.584 0.028 0.000 1.194 135 A CA 0.459 52.499 52.037 0.006 0.000 0.809 135 A CB -0.370 18.617 19.000 -0.021 0.000 0.814 135 A HN 0.385 nan 8.150 nan 0.000 0.482 136 M N -1.138 118.478 119.600 0.027 0.000 2.571 136 M HA 0.038 4.518 4.480 0.000 0.000 0.259 136 M C 1.306 177.624 176.300 0.031 0.000 1.205 136 M CA 0.584 55.905 55.300 0.035 0.000 1.138 136 M CB 0.094 32.705 32.600 0.018 0.000 1.329 136 M HN 0.457 nan 8.290 nan 0.000 0.503 137 E N -0.390 119.823 120.200 0.022 0.000 2.028 137 E HA -0.184 4.166 4.350 0.000 0.000 0.191 137 E C 1.716 178.343 176.600 0.045 0.000 0.988 137 E CA 2.030 58.442 56.400 0.020 0.000 0.799 137 E CB -1.032 28.677 29.700 0.015 0.000 0.755 137 E HN 0.464 nan 8.360 nan 0.000 0.447 138 T N -0.616 113.972 114.554 0.057 0.000 3.160 138 T HA 0.217 4.567 4.350 0.000 0.000 0.257 138 T C 1.692 176.482 174.700 0.150 0.000 1.147 138 T CA 0.837 62.990 62.100 0.088 0.000 1.064 138 T CB -0.004 68.906 68.868 0.070 0.000 0.949 138 T HN 0.177 nan 8.240 nan 0.000 0.526 139 A N 1.104 124.020 122.820 0.160 0.000 1.861 139 A HA 0.147 4.467 4.320 0.000 0.000 0.212 139 A C 2.538 180.242 177.584 0.199 0.000 1.199 139 A CA 1.559 53.767 52.037 0.284 0.000 0.613 139 A CB -1.204 17.970 19.000 0.289 0.000 0.846 139 A HN 0.526 nan 8.150 nan 0.000 0.446 140 T N 0.967 115.589 114.554 0.114 0.000 2.570 140 T HA -0.229 4.121 4.350 0.000 0.000 0.266 140 T C 2.217 176.982 174.700 0.108 0.000 1.071 140 T CA 2.405 64.538 62.100 0.056 0.000 1.172 140 T CB -0.727 68.108 68.868 -0.054 0.000 0.864 140 T HN 0.617 nan 8.240 nan 0.000 0.421 141 A N 1.331 124.207 122.820 0.092 0.000 1.883 141 A HA -0.195 4.125 4.320 0.000 0.000 0.217 141 A C 2.165 179.842 177.584 0.156 0.000 1.186 141 A CA 2.324 54.426 52.037 0.110 0.000 0.624 141 A CB -0.955 18.100 19.000 0.093 0.000 0.822 141 A HN 0.561 nan 8.150 nan 0.000 0.444 142 D N -0.403 120.104 120.400 0.177 0.000 2.084 142 D HA -0.086 4.554 4.640 0.000 0.000 0.196 142 D C 1.921 178.319 176.300 0.162 0.000 0.985 142 D CA 1.279 55.397 54.000 0.195 0.000 0.826 142 D CB -0.263 40.704 40.800 0.278 0.000 0.978 142 D HN 0.378 nan 8.370 nan 0.000 0.456 143 L N -0.683 120.621 121.223 0.135 0.000 1.989 143 L HA -0.166 4.174 4.340 0.000 0.000 0.211 143 L C 2.529 179.469 176.870 0.116 0.000 1.071 143 L CA 1.104 55.982 54.840 0.063 0.000 0.749 143 L CB -0.556 41.515 42.059 0.020 0.000 0.890 143 L HN 0.097 nan 8.230 nan 0.000 0.431 144 F N -0.202 119.743 119.950 -0.008 0.000 2.171 144 F HA -0.158 4.369 4.527 0.000 0.000 0.300 144 F C 2.383 178.168 175.800 -0.024 0.000 1.090 144 F CA 1.140 59.126 58.000 -0.024 0.000 1.293 144 F CB -0.559 38.425 39.000 -0.026 0.000 1.013 144 F HN 0.062 nan 8.300 nan 0.000 0.486 145 G N -0.508 108.390 108.800 0.162 0.000 2.464 145 G HA2 -0.295 3.665 3.960 0.000 0.000 0.214 145 G HA3 -0.295 3.665 3.960 0.000 0.000 0.214 145 G C 1.752 176.674 174.900 0.036 0.000 1.218 145 G CA 1.013 46.171 45.100 0.097 0.000 0.794 145 G HN 0.405 nan 8.290 nan 0.000 0.542 146 S N 0.919 116.642 115.700 0.039 0.000 2.407 146 S HA -0.196 4.274 4.470 0.000 0.000 0.235 146 S C 2.049 176.644 174.600 -0.009 0.000 1.036 146 S CA 1.993 60.203 58.200 0.017 0.000 1.013 146 S CB -0.349 62.887 63.200 0.060 0.000 0.820 146 S HN 0.383 nan 8.310 nan 0.000 0.476 147 N N 1.132 119.810 118.700 -0.036 0.000 2.428 147 N HA 0.365 5.105 4.740 0.000 0.000 0.181 147 N C 1.738 177.158 175.510 -0.149 0.000 1.028 147 N CA 1.236 54.230 53.050 -0.092 0.000 0.877 147 N CB -0.260 38.143 38.487 -0.141 0.000 1.064 147 N HN 0.568 nan 8.380 nan 0.000 0.434 148 A N 0.831 123.543 122.820 -0.180 0.000 2.042 148 A HA 0.260 4.580 4.320 0.000 0.000 0.207 148 A C 1.886 179.393 177.584 -0.130 0.000 1.598 148 A CA 0.067 51.988 52.037 -0.194 0.000 0.818 148 A CB -0.242 18.553 19.000 -0.342 0.000 1.169 148 A HN -0.043 nan 8.150 nan 0.000 0.548 149 I N 0.891 121.385 120.570 -0.127 0.000 2.133 149 I HA -0.190 3.980 4.170 0.000 0.000 0.238 149 I C 3.029 178.963 176.117 -0.306 0.000 1.074 149 I CA 1.626 62.772 61.300 -0.257 0.000 1.342 149 I CB -1.695 36.190 38.000 -0.193 0.000 1.053 149 I HN 0.368 nan 8.210 nan 0.000 0.404 150 A N 1.989 124.756 122.820 -0.089 0.000 1.882 150 A HA -0.224 4.096 4.320 0.000 0.000 0.220 150 A C 0.165 177.751 177.584 0.003 0.000 1.253 150 A CA 2.740 54.800 52.037 0.039 0.000 0.664 150 A CB -2.419 16.599 19.000 0.030 0.000 0.838 150 A HN 0.300 nan 8.150 nan 0.000 0.460 151 P HA -0.215 nan 4.420 nan 0.000 0.217 151 P C 1.524 178.811 177.300 -0.023 0.000 1.151 151 P CA 1.703 64.779 63.100 -0.040 0.000 0.849 151 P CB -0.247 31.419 31.700 -0.056 0.000 0.787 152 Y N -0.503 119.702 120.300 -0.158 0.000 2.109 152 Y HA -0.219 4.331 4.550 0.000 0.000 0.285 152 Y C 2.107 177.996 175.900 -0.018 0.000 1.131 152 Y CA 1.484 59.496 58.100 -0.145 0.000 1.121 152 Y CB -1.109 37.197 38.460 -0.256 0.000 0.987 152 Y HN -0.244 nan 8.280 nan 0.000 0.495 153 F N 0.649 120.609 119.950 0.016 0.000 2.032 153 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 153 F C 2.418 178.088 175.800 -0.217 0.000 1.125 153 F CA 1.716 59.648 58.000 -0.113 0.000 1.202 153 F CB -1.625 37.364 39.000 -0.017 0.000 0.958 153 F HN 0.111 nan 8.300 nan 0.000 0.491 154 L N -0.305 120.952 121.223 0.057 0.000 2.034 154 L HA -0.316 4.024 4.340 0.000 0.000 0.217 154 L C 2.568 179.442 176.870 0.007 0.000 1.077 154 L CA 1.545 56.388 54.840 0.006 0.000 0.769 154 L CB -0.806 41.252 42.059 -0.002 0.000 0.890 154 L HN 0.170 nan 8.230 nan 0.000 0.435 155 I N -0.423 120.104 120.570 -0.072 0.000 2.226 155 I HA -0.301 3.869 4.170 0.000 0.000 0.245 155 I C 2.652 178.743 176.117 -0.044 0.000 1.100 155 I CA 1.397 62.646 61.300 -0.084 0.000 1.374 155 I CB -0.263 37.647 38.000 -0.150 0.000 1.057 155 I HN 0.292 nan 8.210 nan 0.000 0.413 156 K N 1.198 121.503 120.400 -0.157 0.000 2.288 156 K HA -0.083 4.237 4.320 0.000 0.000 0.201 156 K C 1.959 178.562 176.600 0.004 0.000 1.048 156 K CA 1.102 57.335 56.287 -0.090 0.000 0.956 156 K CB 0.066 32.476 32.500 -0.150 0.000 0.746 156 K HN 0.275 nan 8.250 nan 0.000 0.461 157 A N -0.052 122.758 122.820 -0.016 0.000 2.072 157 A HA 0.001 4.321 4.320 0.000 0.000 0.216 157 A C 1.735 179.357 177.584 0.062 0.000 1.156 157 A CA 0.316 52.340 52.037 -0.021 0.000 0.701 157 A CB -0.432 18.498 19.000 -0.115 0.000 0.816 157 A HN 0.434 nan 8.150 nan 0.000 0.458 158 F N 0.754 120.684 119.950 -0.033 0.000 2.149 158 F HA 0.094 4.621 4.527 0.000 0.000 0.294 158 F C 2.492 178.264 175.800 -0.046 0.000 1.095 158 F CA 0.913 58.912 58.000 -0.003 0.000 1.276 158 F CB -0.330 38.668 39.000 -0.003 0.000 1.023 158 F HN 0.256 nan 8.300 nan 0.000 0.480 159 A N 0.132 123.069 122.820 0.195 0.000 1.837 159 A HA -0.313 4.007 4.320 0.000 0.000 0.216 159 A C 2.354 179.948 177.584 0.018 0.000 1.210 159 A CA 2.021 54.114 52.037 0.093 0.000 0.632 159 A CB -1.870 17.174 19.000 0.074 0.000 0.843 159 A HN 0.631 nan 8.150 nan 0.000 0.448 160 H N -0.368 118.668 119.070 -0.057 0.000 2.272 160 H HA -0.232 4.324 4.556 0.000 0.000 0.289 160 H C 2.257 177.497 175.328 -0.147 0.000 1.100 160 H CA 2.383 58.383 56.048 -0.079 0.000 1.209 160 H CB -0.027 29.701 29.762 -0.057 0.000 1.348 160 H HN 0.257 nan 8.280 nan 0.000 0.481 161 R N 0.230 120.601 120.500 -0.215 0.000 2.105 161 R HA -0.093 4.247 4.340 0.000 0.000 0.239 161 R C 2.617 178.725 176.300 -0.319 0.000 1.135 161 R CA 1.021 56.856 56.100 -0.441 0.000 0.967 161 R CB -0.971 28.866 30.300 -0.771 0.000 0.861 161 R HN 0.305 nan 8.270 nan 0.000 0.442 162 V N 0.921 120.668 119.914 -0.278 0.000 2.283 162 V HA -0.151 3.969 4.120 0.000 0.000 0.243 162 V C 2.551 178.541 176.094 -0.173 0.000 1.039 162 V CA 1.707 63.845 62.300 -0.269 0.000 1.016 162 V CB -1.003 30.523 31.823 -0.495 0.000 0.650 162 V HN 0.289 nan 8.190 nan 0.000 0.449 163 A N 0.816 123.542 122.820 -0.156 0.000 1.892 163 A HA -0.159 4.161 4.320 0.000 0.000 0.218 163 A C 2.375 179.883 177.584 -0.128 0.000 1.188 163 A CA 2.224 54.193 52.037 -0.114 0.000 0.631 163 A CB -1.287 17.666 19.000 -0.078 0.000 0.822 163 A HN 0.555 nan 8.150 nan 0.000 0.447 164 G N -1.385 107.287 108.800 -0.213 0.000 2.448 164 G HA2 0.113 4.073 3.960 0.000 0.000 0.218 164 G HA3 0.113 4.073 3.960 0.000 0.000 0.218 164 G C 0.799 175.632 174.900 -0.111 0.000 1.135 164 G CA 0.947 45.928 45.100 -0.197 0.000 0.784 164 G HN 0.415 nan 8.290 nan 0.000 0.543 165 T N 3.707 118.208 114.554 -0.088 0.000 2.871 165 T HA 0.287 4.637 4.350 0.000 0.000 0.296 165 T C -2.147 172.559 174.700 0.010 0.000 0.998 165 T CA -0.590 61.515 62.100 0.008 0.000 1.162 165 T CB 1.450 70.359 68.868 0.068 0.000 0.947 165 T HN 0.072 nan 8.240 nan 0.000 0.536 166 P HA 0.213 nan 4.420 nan 0.000 0.271 166 P C 0.625 177.860 177.300 -0.109 0.000 1.218 166 P CA -0.319 62.756 63.100 -0.041 0.000 0.780 166 P CB 0.671 32.348 31.700 -0.038 0.000 0.901 167 A N 4.808 127.565 122.820 -0.105 0.000 1.862 167 A HA -0.297 4.023 4.320 0.000 0.000 0.217 167 A C 1.961 179.454 177.584 -0.152 0.000 1.251 167 A CA 2.530 54.515 52.037 -0.086 0.000 0.673 167 A CB -1.775 17.188 19.000 -0.062 0.000 0.843 167 A HN 0.587 nan 8.150 nan 0.000 0.458 168 K N -0.942 119.302 120.400 -0.261 0.000 2.334 168 K HA -0.257 4.063 4.320 0.000 0.000 0.204 168 K C 0.961 177.442 176.600 -0.199 0.000 1.043 168 K CA 2.099 58.222 56.287 -0.273 0.000 0.933 168 K CB -0.485 31.808 32.500 -0.344 0.000 0.734 168 K HN 0.896 nan 8.250 nan 0.000 0.479 169 H N -1.392 117.694 119.070 0.027 0.000 2.528 169 H HA 0.245 4.801 4.556 0.000 0.000 0.282 169 H C 0.033 175.394 175.328 0.056 0.000 1.097 169 H CA -0.729 55.337 56.048 0.030 0.000 1.121 169 H CB 0.511 30.291 29.762 0.030 0.000 1.590 169 H HN -0.057 nan 8.280 nan 0.000 0.553 170 R N 0.672 121.247 120.500 0.126 0.000 2.580 170 R HA 0.355 4.695 4.340 0.000 0.000 0.267 170 R C 0.744 177.103 176.300 0.098 0.000 1.125 170 R CA -0.296 55.927 56.100 0.204 0.000 1.188 170 R CB 0.540 31.002 30.300 0.270 0.000 1.155 170 R HN 0.278 nan 8.270 nan 0.000 0.586 171 G N -0.886 107.923 108.800 0.014 0.000 2.539 171 G HA2 0.122 4.082 3.960 0.000 0.000 0.258 171 G HA3 0.122 4.082 3.960 0.000 0.000 0.258 171 G C 0.593 175.208 174.900 -0.476 0.000 1.202 171 G CA -0.467 44.376 45.100 -0.428 0.000 0.851 171 G HN 0.677 nan 8.290 nan 0.000 0.556 172 T N -1.976 112.372 114.554 -0.344 0.000 3.107 172 T HA 0.118 4.468 4.350 0.000 0.000 0.249 172 T C 0.738 175.297 174.700 -0.234 0.000 1.096 172 T CA -0.003 61.966 62.100 -0.218 0.000 1.012 172 T CB 0.133 68.924 68.868 -0.128 0.000 0.977 172 T HN 0.386 nan 8.240 nan 0.000 0.527 173 N N 0.712 119.189 118.700 -0.371 0.000 2.722 173 N HA 0.214 4.954 4.740 0.000 0.000 0.242 173 N C -2.039 173.377 175.510 -0.157 0.000 1.398 173 N CA -0.677 52.251 53.050 -0.203 0.000 0.755 173 N CB 0.153 38.569 38.487 -0.117 0.000 1.268 173 N HN 0.180 nan 8.380 nan 0.000 0.522 174 Y N 0.477 120.844 120.300 0.112 0.000 2.365 174 Y HA 0.420 4.970 4.550 0.000 0.000 0.340 174 Y C 0.803 176.776 175.900 0.123 0.000 1.016 174 Y CA -0.436 57.786 58.100 0.203 0.000 1.196 174 Y CB 1.291 39.912 38.460 0.268 0.000 1.167 174 Y HN 0.237 nan 8.280 nan 0.000 0.509 175 S N 5.062 120.919 115.700 0.261 0.000 2.647 175 S HA 0.661 5.131 4.470 0.000 0.000 0.300 175 S C -0.967 173.578 174.600 -0.092 0.000 1.129 175 S CA -0.634 57.606 58.200 0.066 0.000 1.029 175 S CB 0.174 63.402 63.200 0.046 0.000 1.007 175 S HN 0.549 nan 8.310 nan 0.000 0.484 176 I N 4.992 125.433 120.570 -0.214 0.000 2.359 176 I HA 0.479 4.649 4.170 0.000 0.000 0.294 176 I C -0.686 175.336 176.117 -0.159 0.000 0.987 176 I CA -0.874 60.239 61.300 -0.312 0.000 1.225 176 I CB 1.375 39.137 38.000 -0.396 0.000 1.366 176 I HN 0.441 nan 8.210 nan 0.000 0.466 177 I N 5.472 125.964 120.570 -0.131 0.000 2.465 177 I HA 0.313 4.483 4.170 0.000 0.000 0.291 177 I C -0.474 175.596 176.117 -0.079 0.000 1.014 177 I CA -0.911 60.340 61.300 -0.080 0.000 1.093 177 I CB 1.515 39.483 38.000 -0.053 0.000 1.267 177 I HN 0.463 nan 8.210 nan 0.000 0.431 178 N N 6.730 125.390 118.700 -0.066 0.000 2.501 178 N HA 0.313 5.053 4.740 0.000 0.000 0.245 178 N C -0.393 175.087 175.510 -0.050 0.000 0.974 178 N CA -0.611 52.401 53.050 -0.063 0.000 0.941 178 N CB 1.010 39.457 38.487 -0.067 0.000 1.122 178 N HN 0.301 nan 8.380 nan 0.000 0.507 179 M N 2.605 122.178 119.600 -0.044 0.000 2.364 179 M HA 0.065 4.545 4.480 0.000 0.000 0.342 179 M C 0.669 176.944 176.300 -0.043 0.000 1.601 179 M CA -0.108 55.172 55.300 -0.034 0.000 1.156 179 M CB -0.725 31.862 32.600 -0.023 0.000 1.912 179 M HN 0.260 nan 8.290 nan 0.000 0.460 180 V N 0.322 120.210 119.914 -0.044 0.000 3.859 180 V HA 0.696 4.816 4.120 0.000 0.000 0.277 180 V C -0.136 175.935 176.094 -0.038 0.000 1.173 180 V CA -0.767 61.498 62.300 -0.059 0.000 0.872 180 V CB 1.427 33.214 31.823 -0.061 0.000 1.240 180 V HN 0.701 nan 8.190 nan 0.000 0.437 181 D N -1.285 119.090 120.400 -0.042 0.000 2.686 181 D HA 0.600 5.240 4.640 0.000 0.000 0.249 181 D C 0.641 176.941 176.300 -0.000 0.000 1.260 181 D CA 0.033 54.033 54.000 -0.001 0.000 0.910 181 D CB 1.897 42.739 40.800 0.069 0.000 1.323 181 D HN 0.821 nan 8.370 nan 0.000 0.561 182 A N 4.288 127.115 122.820 0.012 0.000 1.927 182 A HA -0.199 4.121 4.320 0.000 0.000 0.220 182 A C 1.760 179.370 177.584 0.044 0.000 1.185 182 A CA 1.285 53.337 52.037 0.025 0.000 0.639 182 A CB -0.349 18.674 19.000 0.037 0.000 0.820 182 A HN 0.615 nan 8.150 nan 0.000 0.451 183 M N 0.686 120.331 119.600 0.075 0.000 2.618 183 M HA -0.010 4.470 4.480 0.000 0.000 0.240 183 M C 1.666 178.020 176.300 0.089 0.000 1.123 183 M CA 1.434 56.803 55.300 0.114 0.000 1.060 183 M CB -1.390 31.317 32.600 0.179 0.000 1.535 183 M HN 0.667 nan 8.290 nan 0.000 0.507 184 T N -3.557 111.030 114.554 0.055 0.000 3.100 184 T HA 0.056 4.406 4.350 0.000 0.000 0.253 184 T C 1.245 175.960 174.700 0.025 0.000 1.118 184 T CA 0.392 62.520 62.100 0.046 0.000 1.058 184 T CB -0.298 68.564 68.868 -0.010 0.000 0.953 184 T HN 0.176 nan 8.240 nan 0.000 0.515 185 N N 1.811 120.521 118.700 0.015 0.000 2.550 185 N HA 0.047 4.787 4.740 0.000 0.000 0.186 185 N C 0.365 175.884 175.510 0.016 0.000 1.110 185 N CA 0.486 53.541 53.050 0.009 0.000 0.912 185 N CB -0.083 38.403 38.487 -0.001 0.000 0.968 185 N HN 0.612 nan 8.380 nan 0.000 0.448 186 Q N 0.270 120.089 119.800 0.031 0.000 2.849 186 Q HA 0.302 4.642 4.340 0.000 0.000 0.289 186 Q C -2.556 173.482 176.000 0.062 0.000 1.012 186 Q CA -1.729 54.094 55.803 0.033 0.000 0.899 186 Q CB 1.231 29.977 28.738 0.013 0.000 1.235 186 Q HN 0.043 nan 8.270 nan 0.000 0.457 187 P HA -0.142 nan 4.420 nan 0.000 0.258 187 P C -0.598 176.760 177.300 0.096 0.000 1.172 187 P CA -0.049 63.105 63.100 0.091 0.000 0.762 187 P CB 0.329 32.081 31.700 0.085 0.000 0.764 188 L N 5.356 126.640 121.223 0.103 0.000 2.513 188 L HA 0.042 4.382 4.340 0.000 0.000 0.272 188 L C -0.091 176.833 176.870 0.090 0.000 1.187 188 L CA -0.057 54.800 54.840 0.028 0.000 0.895 188 L CB -0.106 41.868 42.059 -0.142 0.000 1.147 188 L HN 0.204 nan 8.230 nan 0.000 0.483 189 L N 6.219 127.498 121.223 0.093 0.000 2.410 189 L HA 0.418 4.758 4.340 0.000 0.000 0.273 189 L C 1.179 178.210 176.870 0.268 0.000 1.152 189 L CA 1.283 56.210 54.840 0.146 0.000 0.855 189 L CB 0.405 42.519 42.059 0.092 0.000 1.129 189 L HN 0.867 nan 8.230 nan 0.000 0.463 190 G N 3.605 112.544 108.800 0.231 0.000 2.179 190 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 190 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 190 G C 0.098 175.111 174.900 0.188 0.000 0.977 190 G CA 0.407 45.623 45.100 0.193 0.000 0.641 190 G HN 0.565 nan 8.290 nan 0.000 0.533 191 Y N 1.129 121.468 120.300 0.066 0.000 2.631 191 Y HA 0.426 4.976 4.550 -0.000 0.000 0.361 191 Y C 2.033 178.017 175.900 0.139 0.000 0.941 191 Y CA 0.129 58.285 58.100 0.093 0.000 1.327 191 Y CB 0.277 38.817 38.460 0.133 0.000 1.299 191 Y HN 0.134 nan 8.280 nan 0.000 0.578 192 T N 0.269 114.947 114.554 0.206 0.000 2.788 192 T HA -0.132 4.218 4.350 0.000 0.000 0.268 192 T C 2.024 176.832 174.700 0.181 0.000 1.044 192 T CA 1.413 63.615 62.100 0.170 0.000 1.139 192 T CB 0.028 68.968 68.868 0.119 0.000 0.867 192 T HN 0.284 nan 8.240 nan 0.000 0.454 193 I N 0.323 121.003 120.570 0.183 0.000 2.315 193 I HA -0.076 4.094 4.170 0.000 0.000 0.248 193 I C 2.142 178.367 176.117 0.179 0.000 1.117 193 I CA 1.285 62.728 61.300 0.238 0.000 1.404 193 I CB -1.226 36.902 38.000 0.214 0.000 1.071 193 I HN 0.334 nan 8.210 nan 0.000 0.419 194 Y N 1.950 122.292 120.300 0.070 0.000 2.184 194 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 194 Y C 2.714 178.648 175.900 0.056 0.000 1.129 194 Y CA 2.110 60.249 58.100 0.066 0.000 1.144 194 Y CB -0.633 37.970 38.460 0.238 0.000 0.995 194 Y HN 0.012 nan 8.280 nan 0.000 0.513 195 T N 1.526 116.162 114.554 0.135 0.000 2.620 195 T HA -0.326 4.024 4.350 0.000 0.000 0.267 195 T C 1.866 176.470 174.700 -0.160 0.000 1.044 195 T CA 2.548 64.630 62.100 -0.030 0.000 1.161 195 T CB -0.391 68.553 68.868 0.128 0.000 0.862 195 T HN 0.430 nan 8.240 nan 0.000 0.438 196 M N 0.242 119.797 119.600 -0.076 0.000 2.175 196 M HA -0.037 4.443 4.480 0.000 0.000 0.264 196 M C 2.758 178.807 176.300 -0.418 0.000 1.063 196 M CA 1.419 56.664 55.300 -0.090 0.000 1.119 196 M CB -0.387 32.331 32.600 0.197 0.000 1.377 196 M HN 0.322 nan 8.290 nan 0.000 0.415 197 A N 0.389 122.811 122.820 -0.665 0.000 1.877 197 A HA -0.143 4.177 4.320 0.000 0.000 0.216 197 A C 2.116 179.377 177.584 -0.538 0.000 1.186 197 A CA 1.433 52.944 52.037 -0.877 0.000 0.620 197 A CB -0.389 18.209 19.000 -0.671 0.000 0.822 197 A HN 0.252 nan 8.150 nan 0.000 0.443 198 K N -0.262 119.834 120.400 -0.507 0.000 2.211 198 K HA -0.062 4.258 4.320 0.000 0.000 0.203 198 K C 2.016 178.453 176.600 -0.272 0.000 1.050 198 K CA 1.061 57.108 56.287 -0.401 0.000 0.945 198 K CB -0.877 31.311 32.500 -0.520 0.000 0.732 198 K HN 0.485 nan 8.250 nan 0.000 0.451 199 G N 1.312 109.962 108.800 -0.249 0.000 2.404 199 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 199 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 199 G C 1.724 176.533 174.900 -0.151 0.000 1.174 199 G CA 1.131 46.137 45.100 -0.156 0.000 0.780 199 G HN 0.348 nan 8.290 nan 0.000 0.537 200 A N 0.671 123.367 122.820 -0.208 0.000 1.873 200 A HA -0.055 4.265 4.320 0.000 0.000 0.218 200 A C 2.408 179.898 177.584 -0.156 0.000 1.193 200 A CA 1.932 53.858 52.037 -0.185 0.000 0.629 200 A CB -0.684 18.147 19.000 -0.283 0.000 0.826 200 A HN 0.521 nan 8.150 nan 0.000 0.447 201 L N -0.090 121.021 121.223 -0.186 0.000 1.989 201 L HA -0.203 4.137 4.340 0.000 0.000 0.211 201 L C 2.230 179.039 176.870 -0.101 0.000 1.071 201 L CA 2.671 57.428 54.840 -0.138 0.000 0.749 201 L CB -0.794 41.170 42.059 -0.157 0.000 0.890 201 L HN 0.566 nan 8.230 nan 0.000 0.431 202 E N -0.572 119.564 120.200 -0.107 0.000 2.136 202 E HA -0.299 4.051 4.350 0.000 0.000 0.208 202 E C 1.988 178.552 176.600 -0.059 0.000 1.035 202 E CA 1.425 57.779 56.400 -0.077 0.000 0.838 202 E CB -0.649 29.004 29.700 -0.078 0.000 0.748 202 E HN 0.744 nan 8.360 nan 0.000 0.459 203 G N 1.078 109.841 108.800 -0.063 0.000 2.421 203 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 203 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 203 G C 1.530 176.414 174.900 -0.027 0.000 1.171 203 G CA 0.839 45.913 45.100 -0.044 0.000 0.775 203 G HN 0.230 nan 8.290 nan 0.000 0.543 204 L N 1.241 122.448 121.223 -0.028 0.000 2.042 204 L HA -0.052 4.288 4.340 0.000 0.000 0.210 204 L C 2.806 179.674 176.870 -0.003 0.000 1.076 204 L CA 2.773 57.621 54.840 0.013 0.000 0.749 204 L CB -1.130 40.948 42.059 0.032 0.000 0.893 204 L HN 0.202 nan 8.230 nan 0.000 0.432 205 T N -0.194 114.343 114.554 -0.029 0.000 2.699 205 T HA -0.220 4.130 4.350 0.000 0.000 0.268 205 T C 1.990 176.675 174.700 -0.026 0.000 1.036 205 T CA 1.868 63.947 62.100 -0.035 0.000 1.147 205 T CB -0.307 68.536 68.868 -0.041 0.000 0.862 205 T HN 0.406 nan 8.240 nan 0.000 0.446 206 R N 0.490 120.978 120.500 -0.021 0.000 2.070 206 R HA -0.017 4.323 4.340 0.000 0.000 0.233 206 R C 3.004 179.299 176.300 -0.008 0.000 1.137 206 R CA 1.445 57.536 56.100 -0.016 0.000 0.945 206 R CB -0.586 29.705 30.300 -0.015 0.000 0.845 206 R HN 0.265 nan 8.270 nan 0.000 0.430 207 S N 0.301 116.003 115.700 0.003 0.000 2.335 207 S HA -0.102 4.368 4.470 0.000 0.000 0.216 207 S C 2.087 176.699 174.600 0.018 0.000 1.032 207 S CA 1.163 59.373 58.200 0.018 0.000 1.000 207 S CB -0.300 62.923 63.200 0.039 0.000 0.928 207 S HN 0.443 nan 8.310 nan 0.000 0.434 208 A N 1.417 124.251 122.820 0.023 0.000 2.023 208 A HA -0.175 4.145 4.320 0.000 0.000 0.223 208 A C 2.298 179.874 177.584 -0.014 0.000 1.180 208 A CA 2.373 54.411 52.037 0.002 0.000 0.659 208 A CB -1.312 17.676 19.000 -0.021 0.000 0.817 208 A HN 0.719 nan 8.150 nan 0.000 0.466 209 A N -1.005 121.804 122.820 -0.019 0.000 1.872 209 A HA 0.089 4.409 4.320 0.000 0.000 0.214 209 A C 2.127 179.698 177.584 -0.022 0.000 1.187 209 A CA 1.639 53.661 52.037 -0.026 0.000 0.614 209 A CB -0.620 18.362 19.000 -0.031 0.000 0.826 209 A HN 0.709 nan 8.150 nan 0.000 0.442 210 L N 0.045 121.258 121.223 -0.015 0.000 1.976 210 L HA -0.149 4.191 4.340 0.000 0.000 0.209 210 L C 2.288 179.156 176.870 -0.003 0.000 1.071 210 L CA 2.781 57.614 54.840 -0.012 0.000 0.746 210 L CB -0.936 41.119 42.059 -0.006 0.000 0.890 210 L HN 0.588 nan 8.230 nan 0.000 0.432 211 E N -0.563 119.642 120.200 0.007 0.000 2.049 211 E HA -0.231 4.119 4.350 0.000 0.000 0.198 211 E C 1.934 178.541 176.600 0.012 0.000 1.007 211 E CA 1.980 58.389 56.400 0.015 0.000 0.809 211 E CB -0.275 29.442 29.700 0.029 0.000 0.749 211 E HN 0.577 nan 8.360 nan 0.000 0.450 212 L N 0.097 121.324 121.223 0.008 0.000 2.627 212 L HA 0.151 4.491 4.340 0.000 0.000 0.233 212 L C 2.123 179.001 176.870 0.012 0.000 1.144 212 L CA 0.103 54.949 54.840 0.011 0.000 0.892 212 L CB -0.391 41.675 42.059 0.011 0.000 1.039 212 L HN 0.178 nan 8.230 nan 0.000 0.442 213 A N 1.620 124.441 122.820 0.002 0.000 1.851 213 A HA -0.106 4.214 4.320 0.000 0.000 0.216 213 A C 0.165 177.753 177.584 0.007 0.000 1.195 213 A CA 1.456 53.490 52.037 -0.005 0.000 0.622 213 A CB -1.717 17.270 19.000 -0.022 0.000 0.831 213 A HN 0.277 nan 8.150 nan 0.000 0.444 214 P HA -0.163 nan 4.420 nan 0.000 0.218 214 P C 1.013 178.328 177.300 0.024 0.000 1.150 214 P CA 1.000 64.109 63.100 0.014 0.000 0.841 214 P CB -0.069 31.638 31.700 0.012 0.000 0.784 215 L N -1.532 119.706 121.223 0.026 0.000 2.629 215 L HA 0.108 4.448 4.340 0.000 0.000 0.230 215 L C 0.276 177.194 176.870 0.080 0.000 1.151 215 L CA 0.326 55.186 54.840 0.034 0.000 0.924 215 L CB -0.637 41.424 42.059 0.004 0.000 1.137 215 L HN 0.078 nan 8.230 nan 0.000 0.457 216 Q N 0.772 120.620 119.800 0.080 0.000 2.452 216 Q HA -0.191 4.149 4.340 0.000 0.000 0.318 216 Q C -0.433 175.674 176.000 0.179 0.000 1.386 216 Q CA 0.688 56.558 55.803 0.112 0.000 0.872 216 Q CB -1.410 27.404 28.738 0.126 0.000 1.151 216 Q HN 0.466 nan 8.270 nan 0.000 0.417 217 I N 0.993 121.637 120.570 0.124 0.000 2.410 217 I HA 0.353 4.523 4.170 0.000 0.000 0.286 217 I C 0.286 176.438 176.117 0.057 0.000 1.009 217 I CA -0.603 60.782 61.300 0.141 0.000 1.111 217 I CB 1.418 39.482 38.000 0.106 0.000 1.262 217 I HN 0.081 nan 8.210 nan 0.000 0.443 218 R N 5.022 125.554 120.500 0.053 0.000 2.486 218 R HA 0.740 5.080 4.340 0.000 0.000 0.286 218 R C -1.097 175.179 176.300 -0.039 0.000 0.999 218 R CA -0.780 55.321 56.100 0.000 0.000 0.993 218 R CB 2.031 32.333 30.300 0.004 0.000 1.084 218 R HN 0.333 nan 8.270 nan 0.000 0.487 219 V N 2.805 122.691 119.914 -0.047 0.000 2.568 219 V HA 0.323 4.443 4.120 0.000 0.000 0.276 219 V C -0.936 175.131 176.094 -0.046 0.000 1.002 219 V CA -1.035 61.226 62.300 -0.066 0.000 0.879 219 V CB 1.020 32.803 31.823 -0.066 0.000 1.040 219 V HN 0.799 nan 8.190 nan 0.000 0.457 220 N N 2.144 120.820 118.700 -0.040 0.000 2.405 220 N HA 0.680 5.420 4.740 0.000 0.000 0.285 220 N C -0.143 175.351 175.510 -0.026 0.000 1.262 220 N CA -0.476 52.560 53.050 -0.023 0.000 0.773 220 N CB 2.827 41.315 38.487 0.002 0.000 1.490 220 N HN 0.705 nan 8.380 nan 0.000 0.486 221 G N -0.295 108.493 108.800 -0.019 0.000 2.356 221 G HA2 0.509 4.469 3.960 0.000 0.000 0.322 221 G HA3 0.509 4.469 3.960 0.000 0.000 0.322 221 G C -0.684 174.210 174.900 -0.010 0.000 1.125 221 G CA -0.356 44.730 45.100 -0.024 0.000 0.885 221 G HN 0.260 nan 8.290 nan 0.000 0.467 222 V N 1.462 121.368 119.914 -0.013 0.000 2.370 222 V HA 0.673 4.793 4.120 0.000 0.000 0.283 222 V C 0.696 176.783 176.094 -0.012 0.000 1.023 222 V CA -0.395 61.902 62.300 -0.004 0.000 0.857 222 V CB 1.592 33.417 31.823 0.003 0.000 0.985 222 V HN 0.914 nan 8.190 nan 0.000 0.443 223 G N 7.009 115.804 108.800 -0.009 0.000 2.671 223 G HA2 0.666 4.626 3.960 0.000 0.000 0.318 223 G HA3 0.666 4.626 3.960 0.000 0.000 0.318 223 G C -2.841 172.055 174.900 -0.007 0.000 1.250 223 G CA -1.193 43.901 45.100 -0.011 0.000 1.028 223 G HN 0.511 nan 8.290 nan 0.000 0.501 224 P HA 0.434 nan 4.420 nan 0.000 0.287 224 P C 0.629 177.915 177.300 -0.024 0.000 1.296 224 P CA -0.194 62.893 63.100 -0.023 0.000 0.811 224 P CB 2.529 34.204 31.700 -0.041 0.000 1.211 225 G N -0.650 108.125 108.800 -0.042 0.000 2.766 225 G HA2 0.399 4.359 3.960 0.000 0.000 0.201 225 G HA3 0.399 4.359 3.960 0.000 0.000 0.201 225 G C -0.422 174.383 174.900 -0.157 0.000 1.177 225 G CA -0.141 44.927 45.100 -0.054 0.000 0.773 225 G HN 0.392 nan 8.290 nan 0.000 0.648 226 L N 1.639 122.754 121.223 -0.180 0.000 2.541 226 L HA 0.576 4.916 4.340 0.000 0.000 0.266 226 L C -1.314 175.463 176.870 -0.154 0.000 0.966 226 L CA -0.502 54.206 54.840 -0.219 0.000 0.871 226 L CB 2.430 44.284 42.059 -0.341 0.000 1.232 226 L HN -0.004 nan 8.230 nan 0.000 0.408 227 S N 0.925 116.546 115.700 -0.132 0.000 2.521 227 S HA 0.447 4.917 4.470 0.000 0.000 0.295 227 S C 0.238 174.785 174.600 -0.088 0.000 1.098 227 S CA -0.847 57.296 58.200 -0.095 0.000 0.999 227 S CB 2.287 65.442 63.200 -0.075 0.000 1.034 227 S HN 0.647 nan 8.310 nan 0.000 0.483 228 V N 0.836 120.706 119.914 -0.073 0.000 5.730 228 V HA -0.217 3.903 4.120 0.000 0.000 0.132 228 V C -0.210 175.849 176.094 -0.059 0.000 0.734 228 V CA 0.336 62.599 62.300 -0.061 0.000 0.496 228 V CB -2.092 29.705 31.823 -0.044 0.000 0.199 228 V HN 0.638 nan 8.190 nan 0.000 0.350 229 L N 3.861 125.038 121.223 -0.078 0.000 2.513 229 L HA 0.411 4.751 4.340 0.000 0.000 0.272 229 L C 0.576 177.428 176.870 -0.030 0.000 1.187 229 L CA 0.530 55.331 54.840 -0.064 0.000 0.895 229 L CB 0.992 42.989 42.059 -0.103 0.000 1.147 229 L HN 0.655 nan 8.230 nan 0.000 0.483 230 V N -0.627 119.286 119.914 -0.001 0.000 2.567 230 V HA 0.303 4.423 4.120 0.000 0.000 0.289 230 V C -0.376 175.733 176.094 0.025 0.000 1.049 230 V CA -1.076 61.230 62.300 0.011 0.000 0.969 230 V CB 1.253 33.087 31.823 0.018 0.000 0.995 230 V HN 0.681 nan 8.190 nan 0.000 0.471 231 D N 2.959 123.372 120.400 0.021 0.000 2.498 231 D HA 0.250 4.890 4.640 0.000 0.000 0.229 231 D C 0.087 176.411 176.300 0.040 0.000 1.188 231 D CA -0.210 53.806 54.000 0.027 0.000 1.028 231 D CB -0.461 40.349 40.800 0.017 0.000 1.087 231 D HN 0.687 nan 8.370 nan 0.000 0.510 240 G N 1.180 110.104 108.800 0.205 0.000 3.189 240 G HA2 -0.040 3.920 3.960 0.000 0.000 0.225 240 G HA3 -0.040 3.920 3.960 0.000 0.000 0.225 240 G C 1.097 176.126 174.900 0.215 0.000 1.159 240 G CA 0.391 45.580 45.100 0.148 0.000 0.763 240 G HN 0.193 nan 8.290 nan 0.000 0.549 241 H N -0.670 118.408 119.070 0.014 0.000 2.927 241 H HA 0.149 4.705 4.556 0.000 0.000 0.255 241 H C 1.998 177.306 175.328 -0.034 0.000 0.974 241 H CA 0.170 56.229 56.048 0.018 0.000 1.199 241 H CB -0.401 29.374 29.762 0.021 0.000 1.447 241 H HN 0.323 nan 8.280 nan 0.000 0.467 242 R N 2.137 122.498 120.500 -0.231 0.000 2.174 242 R HA -0.190 4.150 4.340 0.000 0.000 0.253 242 R C 1.838 178.112 176.300 -0.044 0.000 1.165 242 R CA 2.271 58.263 56.100 -0.181 0.000 0.984 242 R CB -0.386 29.837 30.300 -0.128 0.000 0.873 242 R HN 0.393 nan 8.270 nan 0.000 0.456 243 S N -0.865 114.850 115.700 0.025 0.000 2.515 243 S HA 0.039 4.509 4.470 0.000 0.000 0.231 243 S C 1.203 175.856 174.600 0.088 0.000 0.987 243 S CA 0.369 58.602 58.200 0.055 0.000 0.936 243 S CB 0.217 63.454 63.200 0.063 0.000 0.766 243 S HN 0.256 nan 8.310 nan 0.000 0.528 244 K N 0.973 121.451 120.400 0.130 0.000 2.354 244 K HA 0.364 4.684 4.320 0.000 0.000 0.194 244 K C -0.008 176.801 176.600 0.347 0.000 1.038 244 K CA -0.036 56.397 56.287 0.242 0.000 1.052 244 K CB 0.082 32.795 32.500 0.356 0.000 0.861 244 K HN 0.287 nan 8.250 nan 0.000 0.535 245 V N 4.309 124.361 119.914 0.230 0.000 2.421 245 V HA 0.012 4.132 4.120 0.000 0.000 0.271 245 V C -1.478 174.702 176.094 0.145 0.000 1.031 245 V CA -0.808 61.647 62.300 0.257 0.000 1.032 245 V CB 1.004 32.858 31.823 0.053 0.000 1.009 245 V HN 0.032 nan 8.190 nan 0.000 0.477 246 P HA -0.128 nan 4.420 nan 0.000 0.215 246 P C 0.345 177.625 177.300 -0.032 0.000 1.157 246 P CA 0.790 63.907 63.100 0.028 0.000 0.874 246 P CB 0.194 31.894 31.700 0.001 0.000 0.790 247 L N -1.345 119.830 121.223 -0.080 0.000 2.290 247 L HA 0.171 4.511 4.340 0.000 0.000 0.284 247 L C 0.329 177.076 176.870 -0.204 0.000 1.078 247 L CA -0.149 54.522 54.840 -0.282 0.000 0.815 247 L CB -0.497 41.312 42.059 -0.418 0.000 1.162 247 L HN 0.126 nan 8.230 nan 0.000 0.435 248 Y N 1.683 121.984 120.300 0.001 0.000 2.865 248 Y HA -0.409 4.141 4.550 0.000 0.000 0.480 248 Y C 1.165 177.062 175.900 -0.005 0.000 1.252 248 Y CA 1.126 59.222 58.100 -0.006 0.000 2.596 248 Y CB -1.769 36.683 38.460 -0.014 0.000 0.917 248 Y HN 0.718 nan 8.280 nan 0.000 0.522 249 Q N 0.052 119.937 119.800 0.142 0.000 2.470 249 Q HA -0.198 4.142 4.340 0.000 0.000 0.294 249 Q C 0.159 176.198 176.000 0.064 0.000 1.356 249 Q CA 1.529 57.382 55.803 0.083 0.000 0.805 249 Q CB -1.246 27.529 28.738 0.062 0.000 1.157 249 Q HN 0.830 nan 8.270 nan 0.000 0.431 250 R N -1.251 119.292 120.500 0.071 0.000 2.846 250 R HA 0.731 5.071 4.340 0.000 0.000 0.263 250 R C -1.052 175.226 176.300 -0.037 0.000 1.080 250 R CA -0.962 55.139 56.100 0.002 0.000 0.961 250 R CB 1.131 31.424 30.300 -0.012 0.000 1.231 250 R HN 0.028 nan 8.270 nan 0.000 0.465 251 D N 0.685 121.036 120.400 -0.082 0.000 2.387 251 D HA 0.151 4.791 4.640 0.000 0.000 0.251 251 D C -0.191 176.066 176.300 -0.072 0.000 1.141 251 D CA -0.527 53.410 54.000 -0.105 0.000 0.987 251 D CB 1.042 41.761 40.800 -0.135 0.000 1.116 251 D HN 0.609 nan 8.370 nan 0.000 0.491 252 S N -0.533 115.127 115.700 -0.067 0.000 2.614 252 S HA 0.317 4.787 4.470 0.000 0.000 0.265 252 S C 0.414 174.971 174.600 -0.071 0.000 1.303 252 S CA -0.915 57.250 58.200 -0.058 0.000 1.000 252 S CB 0.815 63.995 63.200 -0.035 0.000 0.935 252 S HN 0.637 nan 8.310 nan 0.000 0.551 253 S N 0.600 116.254 115.700 -0.077 0.000 2.584 253 S HA 0.519 4.989 4.470 0.000 0.000 0.273 253 S C 1.415 175.985 174.600 -0.049 0.000 1.311 253 S CA -0.438 57.723 58.200 -0.066 0.000 1.034 253 S CB 0.680 63.837 63.200 -0.073 0.000 0.939 253 S HN 1.273 nan 8.310 nan 0.000 0.513 254 A N 3.748 126.543 122.820 -0.041 0.000 1.929 254 A HA -0.144 4.176 4.320 0.000 0.000 0.221 254 A C 2.453 180.021 177.584 -0.026 0.000 1.211 254 A CA 2.632 54.650 52.037 -0.031 0.000 0.657 254 A CB -1.822 17.162 19.000 -0.026 0.000 0.827 254 A HN 1.584 nan 8.150 nan 0.000 0.462 255 A N -0.865 121.938 122.820 -0.028 0.000 1.933 255 A HA -0.180 4.140 4.320 0.000 0.000 0.218 255 A C 1.872 179.443 177.584 -0.021 0.000 1.175 255 A CA 1.705 53.728 52.037 -0.022 0.000 0.628 255 A CB -0.570 18.416 19.000 -0.024 0.000 0.814 255 A HN 0.669 nan 8.150 nan 0.000 0.444 256 E N -0.728 119.453 120.200 -0.031 0.000 2.267 256 E HA -0.114 4.236 4.350 0.000 0.000 0.197 256 E C 1.626 178.218 176.600 -0.013 0.000 0.998 256 E CA 1.242 57.627 56.400 -0.024 0.000 0.830 256 E CB -0.057 29.621 29.700 -0.036 0.000 0.751 256 E HN 0.490 nan 8.360 nan 0.000 0.491 257 V N -0.239 119.665 119.914 -0.017 0.000 2.788 257 V HA -0.124 3.996 4.120 0.000 0.000 0.241 257 V C 2.220 178.311 176.094 -0.006 0.000 1.083 257 V CA 1.151 63.444 62.300 -0.012 0.000 1.103 257 V CB 0.335 32.147 31.823 -0.019 0.000 0.800 257 V HN 0.286 nan 8.190 nan 0.000 0.476 258 S N 0.531 116.226 115.700 -0.009 0.000 2.338 258 S HA -0.259 4.211 4.470 0.000 0.000 0.218 258 S C 1.626 176.229 174.600 0.004 0.000 1.032 258 S CA 1.532 59.728 58.200 -0.007 0.000 0.999 258 S CB -0.782 62.411 63.200 -0.013 0.000 0.905 258 S HN 0.459 nan 8.310 nan 0.000 0.439 259 D N 1.548 121.953 120.400 0.009 0.000 4.399 259 D HA -0.173 4.467 4.640 0.000 0.000 0.192 259 D C 1.801 178.139 176.300 0.063 0.000 1.389 259 D CA 1.675 55.692 54.000 0.030 0.000 0.883 259 D CB -1.000 39.811 40.800 0.017 0.000 0.872 259 D HN 0.389 nan 8.370 nan 0.000 0.589 260 V N -0.088 119.853 119.914 0.046 0.000 2.548 260 V HA -0.171 3.949 4.120 0.000 0.000 0.249 260 V C 2.408 178.570 176.094 0.114 0.000 1.055 260 V CA 1.147 63.488 62.300 0.069 0.000 1.065 260 V CB -0.194 31.644 31.823 0.025 0.000 0.681 260 V HN 0.129 nan 8.190 nan 0.000 0.462 261 V N -0.611 119.338 119.914 0.059 0.000 2.346 261 V HA -0.129 3.991 4.120 0.000 0.000 0.244 261 V C 2.254 178.355 176.094 0.011 0.000 1.037 261 V CA 1.285 63.602 62.300 0.028 0.000 1.029 261 V CB -0.596 31.221 31.823 -0.010 0.000 0.663 261 V HN 0.350 nan 8.190 nan 0.000 0.454 262 I N 0.162 120.731 120.570 -0.001 0.000 2.113 262 I HA -0.290 3.880 4.170 0.000 0.000 0.242 262 I C 2.284 178.419 176.117 0.030 0.000 1.064 262 I CA 1.974 63.260 61.300 -0.024 0.000 1.320 262 I CB -0.766 37.227 38.000 -0.011 0.000 1.028 262 I HN 0.344 nan 8.210 nan 0.000 0.406 263 F N 0.483 120.423 119.950 -0.017 0.000 2.065 263 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 263 F C 2.306 178.109 175.800 0.006 0.000 1.112 263 F CA 1.680 59.680 58.000 -0.000 0.000 1.212 263 F CB -0.331 38.670 39.000 0.002 0.000 0.975 263 F HN -0.066 nan 8.300 nan 0.000 0.476 264 L N -0.216 121.049 121.223 0.070 0.000 2.187 264 L HA -0.298 4.042 4.340 0.000 0.000 0.213 264 L C 2.455 179.234 176.870 -0.152 0.000 1.100 264 L CA 1.615 56.424 54.840 -0.053 0.000 0.765 264 L CB -1.383 40.721 42.059 0.075 0.000 0.904 264 L HN 0.451 nan 8.230 nan 0.000 0.437 265 C N -0.710 118.520 119.300 -0.117 0.000 2.500 265 C HA -0.042 4.418 4.460 0.000 0.000 0.279 265 C C 1.981 176.917 174.990 -0.090 0.000 1.288 265 C CA 0.264 59.242 59.018 -0.067 0.000 1.710 265 C CB -0.634 27.077 27.740 -0.048 0.000 2.052 265 C HN 0.638 nan 8.230 nan 0.000 0.488 266 S N 2.248 117.853 115.700 -0.158 0.000 2.673 266 S HA -0.025 4.445 4.470 0.000 0.000 0.308 266 S C 1.193 175.649 174.600 -0.240 0.000 1.246 266 S CA 0.604 58.700 58.200 -0.173 0.000 1.077 266 S CB 0.471 63.548 63.200 -0.205 0.000 0.814 266 S HN 0.685 nan 8.310 nan 0.000 0.503 267 S N 4.267 119.890 115.700 -0.128 0.000 2.402 267 S HA -0.208 4.262 4.470 0.000 0.000 0.233 267 S C 1.519 176.049 174.600 -0.117 0.000 1.030 267 S CA 1.178 59.318 58.200 -0.100 0.000 1.003 267 S CB -0.651 62.511 63.200 -0.063 0.000 0.813 267 S HN 0.858 nan 8.310 nan 0.000 0.477 268 K N 1.417 121.732 120.400 -0.142 0.000 2.531 268 K HA -0.133 4.187 4.320 0.000 0.000 0.199 268 K C 1.049 177.520 176.600 -0.216 0.000 1.047 268 K CA 1.086 57.289 56.287 -0.139 0.000 0.930 268 K CB -0.452 31.984 32.500 -0.107 0.000 0.762 268 K HN 0.624 nan 8.250 nan 0.000 0.498 269 A N 0.544 123.183 122.820 -0.302 0.000 2.643 269 A HA 0.092 4.412 4.320 0.000 0.000 0.295 269 A C 1.015 178.565 177.584 -0.057 0.000 1.065 269 A CA -0.525 51.372 52.037 -0.232 0.000 0.986 269 A CB 0.173 18.865 19.000 -0.514 0.000 1.212 269 A HN 0.234 nan 8.150 nan 0.000 0.516 270 K N -1.659 118.738 120.400 -0.004 0.000 2.362 270 K HA -0.075 4.245 4.320 0.000 0.000 0.200 270 K C 1.192 177.859 176.600 0.112 0.000 1.046 270 K CA 1.504 57.818 56.287 0.045 0.000 0.952 270 K CB -0.341 32.185 32.500 0.043 0.000 0.753 270 K HN 0.420 nan 8.250 nan 0.000 0.466 271 Y N 1.461 121.764 120.300 0.006 0.000 2.458 271 Y HA 0.328 4.878 4.550 0.000 0.000 0.254 271 Y C 0.116 176.030 175.900 0.023 0.000 1.120 271 Y CA -0.877 57.233 58.100 0.017 0.000 1.282 271 Y CB 0.658 39.130 38.460 0.020 0.000 1.109 271 Y HN -0.143 nan 8.280 nan 0.000 0.526 272 I N 1.883 122.524 120.570 0.117 0.000 2.483 272 I HA 0.056 4.226 4.170 0.000 0.000 0.291 272 I C 0.297 176.413 176.117 -0.002 0.000 1.112 272 I CA 0.654 61.990 61.300 0.061 0.000 1.350 272 I CB -0.127 37.934 38.000 0.101 0.000 1.419 272 I HN 0.037 nan 8.210 nan 0.000 0.523 273 T N 3.414 117.944 114.554 -0.040 0.000 2.916 273 T HA 0.593 4.943 4.350 0.000 0.000 0.305 273 T C 0.426 175.103 174.700 -0.039 0.000 1.119 273 T CA 0.317 62.391 62.100 -0.044 0.000 1.008 273 T CB 1.733 70.560 68.868 -0.069 0.000 1.129 273 T HN 0.893 nan 8.240 nan 0.000 0.480 274 G N 2.086 110.868 108.800 -0.030 0.000 2.176 274 G HA2 -0.128 3.832 3.960 0.000 0.000 0.232 274 G HA3 -0.128 3.832 3.960 0.000 0.000 0.232 274 G C 0.192 175.081 174.900 -0.017 0.000 0.986 274 G CA 0.774 45.858 45.100 -0.026 0.000 0.643 274 G HN 1.633 nan 8.290 nan 0.000 0.522 275 T N -2.209 112.340 114.554 -0.009 0.000 2.916 275 T HA 0.694 5.044 4.350 0.000 0.000 0.292 275 T C 0.158 174.857 174.700 -0.001 0.000 1.064 275 T CA -0.205 61.894 62.100 -0.002 0.000 1.011 275 T CB 2.478 71.353 68.868 0.011 0.000 1.152 275 T HN 0.931 nan 8.240 nan 0.000 0.510 276 C N 1.240 120.538 119.300 -0.002 0.000 2.454 276 C HA 0.851 5.311 4.460 0.000 0.000 0.336 276 C C 0.048 175.042 174.990 0.007 0.000 1.189 276 C CA -0.889 58.128 59.018 -0.002 0.000 1.877 276 C CB 0.762 28.494 27.740 -0.014 0.000 2.348 276 C HN 0.822 nan 8.230 nan 0.000 0.508 277 V N 2.519 122.440 119.914 0.011 0.000 2.435 277 V HA 0.369 4.489 4.120 0.000 0.000 0.290 277 V C 0.081 176.176 176.094 0.003 0.000 1.030 277 V CA -0.541 61.764 62.300 0.010 0.000 0.881 277 V CB 1.187 33.022 31.823 0.019 0.000 0.983 277 V HN 0.843 nan 8.190 nan 0.000 0.445 278 K N 2.921 123.321 120.400 0.001 0.000 2.144 278 K HA 0.623 4.943 4.320 0.000 0.000 0.270 278 K C -0.631 175.971 176.600 0.003 0.000 1.005 278 K CA -0.527 55.762 56.287 0.003 0.000 0.932 278 K CB 1.810 34.314 32.500 0.007 0.000 1.021 278 K HN 0.410 nan 8.250 nan 0.000 0.462 279 V N 2.284 122.203 119.914 0.008 0.000 3.028 279 V HA -0.051 4.069 4.120 0.000 0.000 0.418 279 V C -0.100 176.005 176.094 0.019 0.000 1.433 279 V CA -0.356 61.950 62.300 0.010 0.000 1.543 279 V CB 0.182 32.007 31.823 0.003 0.000 1.329 279 V HN 0.877 nan 8.190 nan 0.000 0.646 280 D N 0.586 121.004 120.400 0.031 0.000 2.367 280 D HA 0.158 4.798 4.640 0.000 0.000 0.207 280 D C 1.600 177.944 176.300 0.073 0.000 1.034 280 D CA 0.844 54.876 54.000 0.053 0.000 0.861 280 D CB 0.549 41.403 40.800 0.090 0.000 0.943 280 D HN 0.590 nan 8.370 nan 0.000 0.515 281 G N -0.164 108.669 108.800 0.055 0.000 2.160 281 G HA2 -0.040 3.920 3.960 0.000 0.000 0.244 281 G HA3 -0.040 3.920 3.960 0.000 0.000 0.244 281 G C 1.161 176.081 174.900 0.033 0.000 1.022 281 G CA 0.537 45.663 45.100 0.044 0.000 0.741 281 G HN 1.335 nan 8.290 nan 0.000 0.508 282 G N -1.669 107.152 108.800 0.035 0.000 2.199 282 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 282 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 282 G C 1.031 175.963 174.900 0.053 0.000 0.982 282 G CA 1.230 46.341 45.100 0.019 0.000 0.632 282 G HN 1.477 nan 8.290 nan 0.000 0.529 283 Y N 2.577 122.863 120.300 -0.022 0.000 2.283 283 Y HA -0.172 4.378 4.550 0.000 0.000 0.285 283 Y C 2.893 178.788 175.900 -0.008 0.000 1.176 283 Y CA 2.754 60.846 58.100 -0.013 0.000 1.229 283 Y CB -0.139 38.315 38.460 -0.011 0.000 0.975 283 Y HN 0.620 nan 8.280 nan 0.000 0.537 284 S N -1.249 114.438 115.700 -0.022 0.000 2.470 284 S HA -0.065 4.405 4.470 0.000 0.000 0.225 284 S C 1.894 176.435 174.600 -0.100 0.000 1.006 284 S CA 0.712 58.873 58.200 -0.066 0.000 0.934 284 S CB -0.792 62.410 63.200 0.004 0.000 0.778 284 S HN 0.484 nan 8.310 nan 0.000 0.517 285 L N 2.352 123.522 121.223 -0.089 0.000 2.079 285 L HA -0.038 4.302 4.340 0.000 0.000 0.210 285 L C 1.930 178.726 176.870 -0.122 0.000 1.081 285 L CA 1.136 55.924 54.840 -0.086 0.000 0.752 285 L CB -1.829 40.192 42.059 -0.063 0.000 0.896 285 L HN 0.507 nan 8.230 nan 0.000 0.433 286 T N -0.036 114.396 114.554 -0.203 0.000 2.734 286 T HA 0.334 4.684 4.350 0.000 0.000 0.314 286 T C 0.131 174.717 174.700 -0.189 0.000 1.057 286 T CA -0.646 61.322 62.100 -0.222 0.000 1.047 286 T CB 1.056 69.713 68.868 -0.351 0.000 0.991 286 T HN 0.433 nan 8.240 nan 0.000 0.540 287 R N -0.294 120.124 120.500 -0.138 0.000 2.795 287 R HA 0.772 5.112 4.340 0.000 0.000 0.268 287 R C -0.276 175.983 176.300 -0.069 0.000 1.041 287 R CA -1.174 54.870 56.100 -0.092 0.000 0.927 287 R CB 0.842 31.105 30.300 -0.062 0.000 1.235 287 R HN 0.786 nan 8.270 nan 0.000 0.463 288 A N 0.000 122.795 122.820 -0.042 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 288 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486