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 2xmr_1_A DATA FIRST_RESID 24 DATA SEQUENCE AKTHSVETPY GSVTFTVYGT PAPARPAILT YHDVGLNYKS CFQPLFQFED DATA SEQUENCE MQEIIQNFVR VHVDAPGMEE GAPVFPLGYQ YPSLDQLADM IPCVLQYLNF DATA SEQUENCE STIIGVGVGA GAYILARYAL NHPDTVEGLV LINIDPNAKG WMDWAAHKLT DATA SEQUENCE GLTSSIPEMI LGHLFSQEEL SGNSELIQKY RNIITHAPNL DNIELYWNSY DATA SEQUENCE NNRRDLNFER GGDITLRCPV MLVVGDQAPH EDAVVECNSK LDPTQTSFLK DATA SEQUENCE MADSGGQPQL TQPGKLTEAF KYFLQGMGYM A 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.414 177.584 -0.283 0.000 1.274 24 A CA 0.000 51.879 52.037 -0.264 0.000 0.836 24 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 25 K N 0.780 121.000 120.400 -0.299 0.000 2.324 25 K HA 0.707 5.014 4.320 -0.022 0.000 0.253 25 K C -0.756 175.584 176.600 -0.434 0.000 0.932 25 K CA -0.206 55.881 56.287 -0.334 0.000 0.799 25 K CB 1.951 34.260 32.500 -0.318 0.000 1.154 25 K HN 0.502 nan 8.250 nan 0.000 0.425 26 T N 3.770 118.043 114.554 -0.469 0.000 2.744 26 T HA 0.362 4.699 4.350 -0.022 0.000 0.291 26 T C -0.534 173.795 174.700 -0.618 0.000 0.957 26 T CA -0.320 61.526 62.100 -0.424 0.000 1.002 26 T CB 0.228 68.937 68.868 -0.266 0.000 0.919 26 T HN 0.426 nan 8.240 nan 0.000 0.468 27 H N 0.536 119.252 119.070 -0.589 0.000 2.754 27 H HA 0.810 5.353 4.556 -0.022 0.000 0.352 27 H C -0.184 174.545 175.328 -0.999 0.000 1.213 27 H CA -0.745 54.835 56.048 -0.780 0.000 1.244 27 H CB 1.694 30.864 29.762 -0.986 0.000 1.843 27 H HN 0.562 nan 8.280 nan 0.000 0.587 28 S N 0.453 115.754 115.700 -0.665 0.000 2.533 28 S HA 0.586 5.043 4.470 -0.022 0.000 0.271 28 S C -1.682 172.729 174.600 -0.315 0.000 1.143 28 S CA -0.606 57.333 58.200 -0.434 0.000 0.891 28 S CB 0.633 63.700 63.200 -0.223 0.000 1.105 28 S HN 0.696 nan 8.310 nan 0.000 0.468 29 V N 1.186 121.036 119.914 -0.106 0.000 2.925 29 V HA 0.757 4.864 4.120 -0.022 0.000 0.311 29 V C -0.695 175.409 176.094 0.016 0.000 1.104 29 V CA -0.920 61.347 62.300 -0.056 0.000 0.954 29 V CB 1.881 33.683 31.823 -0.034 0.000 1.022 29 V HN 0.816 nan 8.190 nan 0.000 0.427 30 E N 2.454 122.668 120.200 0.022 0.000 2.331 30 E HA 0.601 4.937 4.350 -0.022 0.000 0.272 30 E C 0.136 176.748 176.600 0.021 0.000 1.036 30 E CA 0.098 56.514 56.400 0.027 0.000 0.864 30 E CB 1.907 31.621 29.700 0.023 0.000 1.035 30 E HN 1.101 nan 8.360 nan 0.000 0.408 31 T N -1.513 113.048 114.554 0.012 0.000 2.865 31 T HA 0.395 4.732 4.350 -0.022 0.000 0.294 31 T C -2.224 172.414 174.700 -0.104 0.000 1.119 31 T CA -1.816 60.274 62.100 -0.017 0.000 1.007 31 T CB 1.488 70.379 68.868 0.038 0.000 1.225 31 T HN -0.047 nan 8.240 nan 0.000 0.515 32 P HA 0.016 nan 4.420 nan 0.000 0.221 32 P C 0.043 177.009 177.300 -0.557 0.000 1.145 32 P CA 1.020 63.824 63.100 -0.492 0.000 0.795 32 P CB -0.181 31.029 31.700 -0.818 0.000 0.775 33 Y N -1.239 119.056 120.300 -0.008 0.000 2.658 33 Y HA 0.521 5.057 4.550 -0.022 0.000 0.276 33 Y C 1.503 177.390 175.900 -0.022 0.000 1.167 33 Y CA 0.017 58.094 58.100 -0.038 0.000 1.230 33 Y CB -0.096 38.331 38.460 -0.055 0.000 1.144 33 Y HN -0.069 nan 8.280 nan 0.000 0.529 34 G N 0.127 108.976 108.800 0.081 0.000 2.498 34 G HA2 -0.046 3.901 3.960 -0.022 0.000 0.651 34 G HA3 -0.046 3.901 3.960 -0.022 0.000 0.651 34 G C -0.469 174.491 174.900 0.100 0.000 1.284 34 G CA -0.697 44.468 45.100 0.109 0.000 0.950 34 G HN 0.418 nan 8.290 nan 0.000 0.511 35 S N -1.682 114.086 115.700 0.112 0.000 2.610 35 S HA 0.774 5.231 4.470 -0.022 0.000 0.273 35 S C -0.052 174.614 174.600 0.109 0.000 1.274 35 S CA -0.017 58.236 58.200 0.089 0.000 1.023 35 S CB 2.071 65.308 63.200 0.061 0.000 0.962 35 S HN 2.141 nan 8.310 nan 0.000 0.523 36 V N 1.222 121.201 119.914 0.108 0.000 2.789 36 V HA 0.633 4.739 4.120 -0.022 0.000 0.311 36 V C -0.559 175.622 176.094 0.144 0.000 1.073 36 V CA -0.273 62.110 62.300 0.139 0.000 0.921 36 V CB 2.317 34.235 31.823 0.157 0.000 1.009 36 V HN 1.128 nan 8.190 nan 0.000 0.426 37 T N 7.225 121.835 114.554 0.094 0.000 2.867 37 T HA 0.819 5.156 4.350 -0.022 0.000 0.282 37 T C -0.995 173.756 174.700 0.085 0.000 1.000 37 T CA -0.023 62.050 62.100 -0.045 0.000 1.042 37 T CB 0.885 69.718 68.868 -0.059 0.000 0.973 37 T HN 0.714 nan 8.240 nan 0.000 0.465 38 F N -1.024 118.895 119.950 -0.051 0.000 2.678 38 F HA 0.684 5.198 4.527 -0.022 0.000 0.308 38 F C -0.759 175.031 175.800 -0.017 0.000 1.118 38 F CA -1.090 56.883 58.000 -0.045 0.000 0.959 38 F CB 0.911 39.866 39.000 -0.075 0.000 1.305 38 F HN 0.316 nan 8.300 nan 0.000 0.443 39 T N 2.225 116.849 114.554 0.116 0.000 2.807 39 T HA 0.658 4.994 4.350 -0.022 0.000 0.279 39 T C -0.917 173.809 174.700 0.044 0.000 0.993 39 T CA -0.697 61.391 62.100 -0.020 0.000 0.970 39 T CB 1.827 70.634 68.868 -0.102 0.000 0.950 39 T HN 0.586 nan 8.240 nan 0.000 0.441 40 V N 3.973 123.885 119.914 -0.003 0.000 2.435 40 V HA 0.527 4.634 4.120 -0.022 0.000 0.290 40 V C -1.162 174.851 176.094 -0.134 0.000 1.030 40 V CA -0.788 61.552 62.300 0.066 0.000 0.881 40 V CB 0.726 32.685 31.823 0.226 0.000 0.983 40 V HN 0.815 nan 8.190 nan 0.000 0.445 41 Y N 1.670 122.030 120.300 0.100 0.000 2.499 41 Y HA 0.825 5.362 4.550 -0.022 0.000 0.347 41 Y C 0.614 176.581 175.900 0.113 0.000 0.987 41 Y CA 0.050 58.215 58.100 0.108 0.000 1.044 41 Y CB 2.451 40.985 38.460 0.123 0.000 1.245 41 Y HN 0.985 nan 8.280 nan 0.000 0.461 42 G N 0.712 109.680 108.800 0.279 0.000 2.617 42 G HA2 -0.090 3.857 3.960 -0.022 0.000 0.686 42 G HA3 -0.090 3.857 3.960 -0.022 0.000 0.686 42 G C -0.769 174.215 174.900 0.139 0.000 1.214 42 G CA -1.035 44.185 45.100 0.200 0.000 0.796 42 G HN 0.600 nan 8.290 nan 0.000 0.654 43 T N 2.866 117.483 114.554 0.105 0.000 2.930 43 T HA 0.462 4.798 4.350 -0.022 0.000 0.306 43 T C -1.661 173.070 174.700 0.051 0.000 1.045 43 T CA 0.112 62.255 62.100 0.071 0.000 1.134 43 T CB 0.442 69.340 68.868 0.051 0.000 0.961 43 T HN 0.506 nan 8.240 nan 0.000 0.545 44 P HA 0.255 nan 4.420 nan 0.000 0.262 44 P C -1.349 175.938 177.300 -0.021 0.000 1.182 44 P CA -0.015 63.101 63.100 0.026 0.000 0.761 44 P CB 0.371 32.094 31.700 0.038 0.000 0.795 45 A N 5.666 128.443 122.820 -0.072 0.000 3.082 45 A HA 0.384 4.691 4.320 -0.022 0.000 0.328 45 A C -1.417 176.083 177.584 -0.140 0.000 1.089 45 A CA -0.855 51.113 52.037 -0.114 0.000 0.802 45 A CB 0.429 19.337 19.000 -0.152 0.000 1.138 45 A HN 0.346 nan 8.150 nan 0.000 0.474 46 P HA -0.101 nan 4.420 nan 0.000 0.220 46 P C 1.004 178.261 177.300 -0.071 0.000 1.148 46 P CA 1.623 64.677 63.100 -0.076 0.000 0.803 46 P CB 0.298 31.979 31.700 -0.032 0.000 0.782 47 A N -0.606 122.170 122.820 -0.073 0.000 2.415 47 A HA 0.196 4.503 4.320 -0.022 0.000 0.248 47 A C 0.853 178.405 177.584 -0.054 0.000 1.299 47 A CA -0.203 51.810 52.037 -0.040 0.000 0.899 47 A CB -0.274 18.713 19.000 -0.021 0.000 0.997 47 A HN 0.088 nan 8.150 nan 0.000 0.506 48 R N 0.402 120.815 120.500 -0.144 0.000 2.795 48 R HA 0.435 4.762 4.340 -0.022 0.000 0.275 48 R C -2.994 173.235 176.300 -0.119 0.000 0.981 48 R CA -2.046 53.915 56.100 -0.231 0.000 0.917 48 R CB 1.715 31.690 30.300 -0.541 0.000 1.202 48 R HN 0.080 nan 8.270 nan 0.000 0.469 49 P HA 0.059 nan 4.420 nan 0.000 0.272 49 P C -0.791 176.529 177.300 0.035 0.000 1.230 49 P CA -0.240 62.872 63.100 0.020 0.000 0.788 49 P CB 0.609 32.367 31.700 0.097 0.000 0.949 50 A N 3.014 125.788 122.820 -0.077 0.000 2.440 50 A HA 0.267 4.574 4.320 -0.022 0.000 0.251 50 A C 0.584 178.175 177.584 0.011 0.000 1.089 50 A CA -0.479 51.514 52.037 -0.074 0.000 0.779 50 A CB -0.648 18.286 19.000 -0.110 0.000 1.022 50 A HN 0.491 nan 8.150 nan 0.000 0.492 51 I N 2.673 123.238 120.570 -0.009 0.000 2.421 51 I HA 0.133 4.290 4.170 -0.022 0.000 0.291 51 I C -0.049 175.990 176.117 -0.130 0.000 1.089 51 I CA 0.324 61.590 61.300 -0.058 0.000 1.354 51 I CB 0.364 38.321 38.000 -0.071 0.000 1.413 51 I HN 0.567 nan 8.210 nan 0.000 0.513 52 L N 7.979 129.149 121.223 -0.088 0.000 2.313 52 L HA 0.519 4.846 4.340 -0.022 0.000 0.283 52 L C 0.266 177.070 176.870 -0.110 0.000 1.013 52 L CA -0.136 54.629 54.840 -0.125 0.000 0.816 52 L CB 1.497 43.511 42.059 -0.074 0.000 1.236 52 L HN 0.663 nan 8.230 nan 0.000 0.419 53 T N 1.093 115.546 114.554 -0.169 0.000 2.918 53 T HA 0.538 4.875 4.350 -0.022 0.000 0.286 53 T C -1.091 173.706 174.700 0.161 0.000 1.026 53 T CA -0.533 61.493 62.100 -0.125 0.000 1.031 53 T CB 1.608 70.183 68.868 -0.488 0.000 1.046 53 T HN 0.464 nan 8.240 nan 0.000 0.479 54 Y N 2.299 122.758 120.300 0.265 0.000 2.401 54 Y HA 0.418 4.954 4.550 -0.023 0.000 0.330 54 Y C -0.112 176.073 175.900 0.474 0.000 1.071 54 Y CA -1.050 57.236 58.100 0.309 0.000 1.049 54 Y CB 1.442 39.995 38.460 0.154 0.000 1.239 54 Y HN 1.118 nan 8.280 nan 0.000 0.437 55 H N 0.696 120.147 119.070 0.635 0.000 2.500 55 H HA 0.533 5.075 4.556 -0.022 0.000 0.351 55 H C -0.684 174.878 175.328 0.391 0.000 1.281 55 H CA -0.808 55.473 56.048 0.388 0.000 1.368 55 H CB 0.780 30.686 29.762 0.240 0.000 1.616 55 H HN 0.448 nan 8.280 nan 0.000 0.591 56 D N -0.431 120.155 120.400 0.311 0.000 2.387 56 D HA 0.151 4.778 4.640 -0.022 0.000 0.251 56 D C -0.206 176.248 176.300 0.257 0.000 1.141 56 D CA -0.677 53.427 54.000 0.174 0.000 0.987 56 D CB 1.351 42.142 40.800 -0.015 0.000 1.116 56 D HN 0.388 nan 8.370 nan 0.000 0.491 57 V N 1.198 121.060 119.914 -0.087 0.000 2.617 57 V HA 0.361 4.468 4.120 -0.022 0.000 0.304 57 V C 1.642 177.763 176.094 0.046 0.000 1.040 57 V CA 1.261 63.455 62.300 -0.177 0.000 1.149 57 V CB 0.419 32.045 31.823 -0.329 0.000 0.914 57 V HN 0.930 nan 8.190 nan 0.000 0.487 58 G N 3.581 112.453 108.800 0.121 0.000 2.234 58 G HA2 -0.189 3.758 3.960 -0.022 0.000 0.235 58 G HA3 -0.189 3.758 3.960 -0.022 0.000 0.235 58 G C -0.070 174.889 174.900 0.099 0.000 0.997 58 G CA 0.160 45.303 45.100 0.072 0.000 0.623 58 G HN 0.548 nan 8.290 nan 0.000 0.514 59 L N 0.462 121.774 121.223 0.149 0.000 2.299 59 L HA 0.756 5.083 4.340 -0.022 0.000 0.268 59 L C 0.301 177.045 176.870 -0.210 0.000 1.012 59 L CA -0.890 53.973 54.840 0.038 0.000 0.816 59 L CB 1.560 43.652 42.059 0.055 0.000 1.355 59 L HN 0.424 nan 8.230 nan 0.000 0.457 60 N N -1.787 116.684 118.700 -0.380 0.000 3.102 60 N HA 0.106 4.833 4.740 -0.022 0.000 0.299 60 N C 0.391 175.708 175.510 -0.323 0.000 1.482 60 N CA -0.816 51.779 53.050 -0.759 0.000 0.785 60 N CB 0.091 38.378 38.487 -0.332 0.000 1.680 60 N HN 0.613 nan 8.380 nan 0.000 0.594 61 Y N 0.307 120.519 120.300 -0.146 0.000 2.102 61 Y HA -0.230 4.306 4.550 -0.023 0.000 0.280 61 Y C 2.238 178.165 175.900 0.045 0.000 1.178 61 Y CA 2.727 60.885 58.100 0.097 0.000 1.146 61 Y CB -0.169 38.354 38.460 0.105 0.000 0.968 61 Y HN 0.717 nan 8.280 nan 0.000 0.504 62 K N -0.030 120.211 120.400 -0.264 0.000 2.032 62 K HA -0.173 4.134 4.320 -0.022 0.000 0.209 62 K C 2.168 178.615 176.600 -0.255 0.000 1.048 62 K CA 2.009 58.100 56.287 -0.326 0.000 0.927 62 K CB -0.363 32.091 32.500 -0.076 0.000 0.712 62 K HN 0.517 nan 8.250 nan 0.000 0.441 63 S N -0.893 114.713 115.700 -0.157 0.000 2.527 63 S HA -0.059 4.398 4.470 -0.022 0.000 0.222 63 S C 2.118 176.733 174.600 0.025 0.000 0.985 63 S CA 0.440 58.616 58.200 -0.040 0.000 0.921 63 S CB -0.175 63.000 63.200 -0.043 0.000 0.772 63 S HN 0.478 nan 8.310 nan 0.000 0.529 64 C N -0.199 119.015 119.300 -0.144 0.000 2.543 64 C HA 0.466 4.913 4.460 -0.022 0.000 0.289 64 C C 1.533 176.287 174.990 -0.393 0.000 1.368 64 C CA 0.086 58.925 59.018 -0.298 0.000 1.778 64 C CB -0.825 26.682 27.740 -0.388 0.000 2.155 64 C HN 0.551 nan 8.230 nan 0.000 0.529 65 F N 0.139 119.996 119.950 -0.156 0.000 2.752 65 F HA 0.278 4.792 4.527 -0.021 0.000 0.310 65 F C 2.170 177.879 175.800 -0.151 0.000 1.097 65 F CA 0.216 58.186 58.000 -0.050 0.000 1.238 65 F CB -0.630 38.440 39.000 0.118 0.000 1.061 65 F HN 0.232 nan 8.300 nan 0.000 0.591 66 Q N 1.207 120.774 119.800 -0.388 0.000 2.050 66 Q HA -0.139 4.188 4.340 -0.022 0.000 0.202 66 Q C -0.827 175.171 176.000 -0.002 0.000 0.980 66 Q CA 1.921 57.539 55.803 -0.309 0.000 0.840 66 Q CB -0.916 27.570 28.738 -0.420 0.000 0.898 66 Q HN 0.163 nan 8.270 nan 0.000 0.424 67 P HA -0.184 nan 4.420 nan 0.000 0.216 67 P C 1.282 178.632 177.300 0.083 0.000 1.153 67 P CA 1.032 64.163 63.100 0.053 0.000 0.858 67 P CB -0.109 31.610 31.700 0.032 0.000 0.789 68 L N -2.029 119.238 121.223 0.073 0.000 2.044 68 L HA -0.036 4.291 4.340 -0.022 0.000 0.205 68 L C 2.072 178.934 176.870 -0.014 0.000 1.075 68 L CA 1.815 56.644 54.840 -0.019 0.000 0.747 68 L CB -1.111 40.913 42.059 -0.058 0.000 0.903 68 L HN -0.186 nan 8.230 nan 0.000 0.435 69 F N -0.406 119.581 119.950 0.062 0.000 2.502 69 F HA -0.053 4.461 4.527 -0.022 0.000 0.298 69 F C 2.427 178.260 175.800 0.055 0.000 1.111 69 F CA 0.963 58.996 58.000 0.055 0.000 1.445 69 F CB -0.306 38.721 39.000 0.046 0.000 1.081 69 F HN 0.215 nan 8.300 nan 0.000 0.558 70 Q N -0.947 118.975 119.800 0.202 0.000 2.424 70 Q HA -0.020 4.307 4.340 -0.022 0.000 0.204 70 Q C 0.283 176.368 176.000 0.142 0.000 0.933 70 Q CA -0.200 55.684 55.803 0.134 0.000 0.929 70 Q CB 0.027 28.824 28.738 0.097 0.000 1.037 70 Q HN 0.246 nan 8.270 nan 0.000 0.511 71 F N 2.507 122.459 119.950 0.003 0.000 2.612 71 F HA -0.150 4.363 4.527 -0.024 0.000 0.389 71 F C 1.519 177.315 175.800 -0.006 0.000 1.055 71 F CA 0.420 58.412 58.000 -0.013 0.000 1.232 71 F CB 0.489 39.464 39.000 -0.042 0.000 1.044 71 F HN 0.069 nan 8.300 nan 0.000 0.560 72 E N 2.821 122.743 120.200 -0.464 0.000 2.086 72 E HA -0.301 4.035 4.350 -0.022 0.000 0.200 72 E C 1.317 177.798 176.600 -0.200 0.000 1.012 72 E CA 2.144 58.366 56.400 -0.296 0.000 0.812 72 E CB 0.038 29.549 29.700 -0.314 0.000 0.743 72 E HN 0.763 nan 8.360 nan 0.000 0.453 73 D N 0.021 120.244 120.400 -0.295 0.000 2.178 73 D HA -0.174 4.453 4.640 -0.022 0.000 0.201 73 D C 1.857 178.220 176.300 0.106 0.000 0.980 73 D CA 1.041 55.030 54.000 -0.019 0.000 0.842 73 D CB -0.231 40.633 40.800 0.107 0.000 0.948 73 D HN 0.243 nan 8.370 nan 0.000 0.472 74 M N 0.588 120.300 119.600 0.185 0.000 2.156 74 M HA -0.099 4.368 4.480 -0.022 0.000 0.264 74 M C 1.836 178.194 176.300 0.096 0.000 1.067 74 M CA 1.271 56.634 55.300 0.106 0.000 1.131 74 M CB -0.239 32.354 32.600 -0.012 0.000 1.368 74 M HN -0.234 nan 8.290 nan 0.000 0.416 75 Q N 0.520 120.373 119.800 0.088 0.000 2.133 75 Q HA -0.257 4.070 4.340 -0.022 0.000 0.208 75 Q C 2.035 178.095 176.000 0.100 0.000 0.991 75 Q CA 2.256 58.117 55.803 0.095 0.000 0.867 75 Q CB -0.560 28.212 28.738 0.058 0.000 0.911 75 Q HN 0.690 nan 8.270 nan 0.000 0.417 76 E N -0.100 120.144 120.200 0.074 0.000 2.085 76 E HA -0.154 4.183 4.350 -0.022 0.000 0.194 76 E C 2.118 178.787 176.600 0.115 0.000 0.994 76 E CA 0.961 57.405 56.400 0.074 0.000 0.801 76 E CB -0.122 29.605 29.700 0.045 0.000 0.743 76 E HN 0.363 nan 8.360 nan 0.000 0.453 77 I N 1.223 121.882 120.570 0.149 0.000 2.233 77 I HA -0.206 3.950 4.170 -0.022 0.000 0.243 77 I C 2.570 178.891 176.117 0.341 0.000 1.093 77 I CA 0.897 62.330 61.300 0.221 0.000 1.380 77 I CB -0.356 37.785 38.000 0.236 0.000 1.067 77 I HN 0.168 nan 8.210 nan 0.000 0.413 78 I N -0.170 120.589 120.570 0.315 0.000 3.111 78 I HA -0.188 3.969 4.170 -0.022 0.000 0.272 78 I C 2.428 178.761 176.117 0.361 0.000 1.268 78 I CA 0.760 62.303 61.300 0.405 0.000 1.467 78 I CB -0.742 37.457 38.000 0.332 0.000 1.087 78 I HN 0.362 nan 8.210 nan 0.000 0.467 79 Q N 1.570 121.513 119.800 0.237 0.000 2.297 79 Q HA -0.175 4.151 4.340 -0.022 0.000 0.208 79 Q C 0.731 176.796 176.000 0.109 0.000 0.981 79 Q CA 1.541 57.438 55.803 0.157 0.000 0.876 79 Q CB -0.603 28.198 28.738 0.106 0.000 0.921 79 Q HN 0.586 nan 8.270 nan 0.000 0.446 80 N N -0.397 118.359 118.700 0.092 0.000 2.276 80 N HA 0.207 4.934 4.740 -0.022 0.000 0.212 80 N C -1.198 174.079 175.510 -0.389 0.000 1.127 80 N CA 0.235 53.197 53.050 -0.146 0.000 0.834 80 N CB 0.322 38.662 38.487 -0.245 0.000 1.014 80 N HN 0.133 nan 8.380 nan 0.000 0.491 81 F N -0.704 119.244 119.950 -0.003 0.000 2.613 81 F HA 0.395 4.908 4.527 -0.023 0.000 0.314 81 F C 0.200 175.994 175.800 -0.010 0.000 1.075 81 F CA -1.032 56.948 58.000 -0.032 0.000 0.945 81 F CB 1.317 40.324 39.000 0.010 0.000 1.310 81 F HN -0.375 nan 8.300 nan 0.000 0.467 82 V N 2.085 122.079 119.914 0.134 0.000 2.644 82 V HA 0.571 4.678 4.120 -0.022 0.000 0.295 82 V C -0.495 175.656 176.094 0.094 0.000 1.053 82 V CA -0.632 61.722 62.300 0.090 0.000 0.987 82 V CB 1.657 33.454 31.823 -0.042 0.000 1.006 82 V HN 0.588 nan 8.190 nan 0.000 0.472 83 R N 2.422 122.976 120.500 0.090 0.000 2.599 83 R HA 0.739 5.066 4.340 -0.022 0.000 0.295 83 R C -1.441 174.747 176.300 -0.187 0.000 0.963 83 R CA -0.500 55.534 56.100 -0.109 0.000 0.883 83 R CB 2.077 32.288 30.300 -0.150 0.000 1.171 83 R HN 0.465 nan 8.270 nan 0.000 0.450 84 V N 3.862 123.564 119.914 -0.353 0.000 2.376 84 V HA 0.325 4.431 4.120 -0.022 0.000 0.287 84 V C -0.700 175.131 176.094 -0.439 0.000 1.015 84 V CA -0.841 61.319 62.300 -0.233 0.000 0.834 84 V CB 1.320 33.104 31.823 -0.066 0.000 1.001 84 V HN 0.700 nan 8.190 nan 0.000 0.428 85 H N 3.675 122.684 119.070 -0.101 0.000 2.623 85 H HA 0.432 4.975 4.556 -0.022 0.000 0.299 85 H C -0.401 174.899 175.328 -0.046 0.000 1.052 85 H CA -0.374 55.548 56.048 -0.210 0.000 1.231 85 H CB 1.898 31.265 29.762 -0.658 0.000 1.389 85 H HN 0.395 nan 8.280 nan 0.000 0.469 86 V N 4.148 124.099 119.914 0.062 0.000 2.498 86 V HA 0.038 4.145 4.120 -0.022 0.000 0.279 86 V C 0.603 176.714 176.094 0.029 0.000 1.048 86 V CA -0.418 61.871 62.300 -0.017 0.000 0.967 86 V CB 1.271 32.936 31.823 -0.263 0.000 0.988 86 V HN 0.644 nan 8.190 nan 0.000 0.473 87 D N 3.347 123.794 120.400 0.079 0.000 2.233 87 D HA 0.525 5.152 4.640 -0.022 0.000 0.240 87 D C 0.280 176.651 176.300 0.119 0.000 1.074 87 D CA -0.007 54.101 54.000 0.179 0.000 0.838 87 D CB 2.041 42.910 40.800 0.116 0.000 1.124 87 D HN 0.731 nan 8.370 nan 0.000 0.475 88 A N 3.909 126.885 122.820 0.261 0.000 2.507 88 A HA 0.273 4.580 4.320 -0.022 0.000 0.235 88 A C -2.146 175.549 177.584 0.186 0.000 1.070 88 A CA -0.737 51.350 52.037 0.084 0.000 0.768 88 A CB -0.325 18.609 19.000 -0.110 0.000 1.011 88 A HN 0.315 nan 8.150 nan 0.000 0.502 89 P HA 0.183 nan 4.420 nan 0.000 0.262 89 P C 1.024 178.608 177.300 0.474 0.000 1.182 89 P CA 2.058 65.341 63.100 0.305 0.000 0.761 89 P CB 0.416 32.260 31.700 0.239 0.000 0.795 90 G N 2.912 111.847 108.800 0.224 0.000 2.179 90 G HA2 -0.290 3.657 3.960 -0.022 0.000 0.260 90 G HA3 -0.290 3.657 3.960 -0.022 0.000 0.260 90 G C 0.709 175.609 174.900 -0.000 0.000 0.977 90 G CA 0.180 45.233 45.100 -0.077 0.000 0.641 90 G HN 0.427 nan 8.290 nan 0.000 0.533 91 M N 0.811 120.465 119.600 0.090 0.000 2.367 91 M HA 0.221 4.688 4.480 -0.022 0.000 0.256 91 M C 1.238 177.541 176.300 0.006 0.000 1.091 91 M CA 0.405 55.748 55.300 0.073 0.000 1.049 91 M CB -0.394 32.305 32.600 0.165 0.000 1.406 91 M HN 0.581 nan 8.290 nan 0.000 0.498 92 E N 1.727 121.932 120.200 0.008 0.000 2.408 92 E HA 0.026 4.363 4.350 -0.022 0.000 0.259 92 E C -0.526 176.056 176.600 -0.029 0.000 1.110 92 E CA 0.078 56.474 56.400 -0.006 0.000 0.929 92 E CB 0.752 30.448 29.700 -0.006 0.000 0.971 92 E HN 0.112 nan 8.360 nan 0.000 0.438 93 E N 0.602 120.789 120.200 -0.021 0.000 2.585 93 E HA 0.103 4.440 4.350 -0.022 0.000 0.252 93 E C 0.825 177.400 176.600 -0.043 0.000 0.981 93 E CA 1.277 57.660 56.400 -0.029 0.000 0.943 93 E CB 0.079 29.770 29.700 -0.015 0.000 0.923 93 E HN 0.810 nan 8.360 nan 0.000 0.486 94 G N 2.384 111.155 108.800 -0.049 0.000 2.143 94 G HA2 -0.296 3.650 3.960 -0.022 0.000 0.248 94 G HA3 -0.296 3.650 3.960 -0.022 0.000 0.248 94 G C 0.478 175.332 174.900 -0.077 0.000 0.991 94 G CA 0.163 45.229 45.100 -0.057 0.000 0.689 94 G HN 0.791 nan 8.290 nan 0.000 0.522 95 A N 0.909 123.674 122.820 -0.092 0.000 2.477 95 A HA 0.612 4.919 4.320 -0.022 0.000 0.246 95 A C -0.560 176.917 177.584 -0.179 0.000 1.078 95 A CA -0.224 51.728 52.037 -0.141 0.000 0.770 95 A CB 0.231 19.137 19.000 -0.158 0.000 1.011 95 A HN 0.384 nan 8.150 nan 0.000 0.494 96 P HA 0.235 nan 4.420 nan 0.000 0.272 96 P C -0.506 176.598 177.300 -0.326 0.000 1.223 96 P CA -0.246 62.728 63.100 -0.209 0.000 0.784 96 P CB 0.587 32.185 31.700 -0.170 0.000 0.923 97 V N 3.079 122.865 119.914 -0.214 0.000 2.508 97 V HA 0.054 4.161 4.120 -0.022 0.000 0.281 97 V C 0.695 176.684 176.094 -0.175 0.000 1.041 97 V CA -0.113 62.067 62.300 -0.201 0.000 1.016 97 V CB -0.863 30.918 31.823 -0.070 0.000 0.984 97 V HN 0.314 nan 8.190 nan 0.000 0.478 98 F N 6.667 126.561 119.950 -0.092 0.000 2.563 98 F HA 0.259 4.772 4.527 -0.022 0.000 0.363 98 F C -1.016 174.767 175.800 -0.029 0.000 1.123 98 F CA -1.863 56.030 58.000 -0.177 0.000 1.307 98 F CB -0.379 38.393 39.000 -0.381 0.000 1.115 98 F HN 0.366 nan 8.300 nan 0.000 0.592 99 P HA 0.082 nan 4.420 nan 0.000 0.272 99 P C -0.489 176.943 177.300 0.219 0.000 1.240 99 P CA -0.459 62.755 63.100 0.190 0.000 0.791 99 P CB 0.760 32.569 31.700 0.183 0.000 0.978 100 L N 0.637 121.955 121.223 0.159 0.000 2.456 100 L HA 0.284 4.611 4.340 -0.022 0.000 0.272 100 L C 1.679 178.640 176.870 0.152 0.000 1.189 100 L CA 2.014 56.942 54.840 0.147 0.000 0.846 100 L CB -0.525 41.596 42.059 0.103 0.000 1.111 100 L HN 0.861 nan 8.230 nan 0.000 0.475 101 G N 1.905 110.793 108.800 0.145 0.000 2.179 101 G HA2 -0.368 3.579 3.960 -0.022 0.000 0.260 101 G HA3 -0.368 3.579 3.960 -0.022 0.000 0.260 101 G C 0.152 175.126 174.900 0.123 0.000 0.977 101 G CA 0.150 45.318 45.100 0.113 0.000 0.641 101 G HN 0.634 nan 8.290 nan 0.000 0.533 102 Y N 2.099 122.437 120.300 0.063 0.000 2.805 102 Y HA 0.328 4.865 4.550 -0.022 0.000 0.331 102 Y C 1.007 176.916 175.900 0.015 0.000 1.241 102 Y CA 0.784 58.896 58.100 0.021 0.000 1.546 102 Y CB 0.454 38.916 38.460 0.002 0.000 1.248 102 Y HN 0.403 nan 8.280 nan 0.000 0.559 103 Q N 6.354 125.840 119.800 -0.522 0.000 2.406 103 Q HA 0.106 4.433 4.340 -0.022 0.000 0.242 103 Q C -1.284 174.465 176.000 -0.420 0.000 1.036 103 Q CA -0.369 55.240 55.803 -0.325 0.000 0.904 103 Q CB 0.482 29.060 28.738 -0.268 0.000 1.244 103 Q HN 0.653 nan 8.270 nan 0.000 0.478 104 Y N 3.955 124.157 120.300 -0.164 0.000 2.346 104 Y HA 0.200 4.737 4.550 -0.022 0.000 0.330 104 Y C -2.014 173.862 175.900 -0.040 0.000 1.178 104 Y CA -2.104 55.990 58.100 -0.010 0.000 1.331 104 Y CB 0.685 39.231 38.460 0.144 0.000 1.253 104 Y HN 0.473 nan 8.280 nan 0.000 0.529 105 P HA 0.042 nan 4.420 nan 0.000 0.267 105 P C -0.894 176.358 177.300 -0.081 0.000 1.200 105 P CA -0.125 62.814 63.100 -0.268 0.000 0.772 105 P CB 0.525 32.020 31.700 -0.343 0.000 0.855 106 S N 1.987 117.620 115.700 -0.111 0.000 2.596 106 S HA 0.114 4.571 4.470 -0.022 0.000 0.260 106 S C 1.437 176.024 174.600 -0.022 0.000 1.336 106 S CA -0.530 57.646 58.200 -0.041 0.000 0.993 106 S CB -0.052 63.095 63.200 -0.089 0.000 0.923 106 S HN 0.326 nan 8.310 nan 0.000 0.567 107 L N 0.247 121.476 121.223 0.011 0.000 2.079 107 L HA -0.141 4.186 4.340 -0.022 0.000 0.210 107 L C 2.080 178.997 176.870 0.079 0.000 1.081 107 L CA 1.545 56.419 54.840 0.058 0.000 0.752 107 L CB -0.866 41.169 42.059 -0.040 0.000 0.896 107 L HN 0.659 nan 8.230 nan 0.000 0.433 108 D N -0.157 120.273 120.400 0.050 0.000 2.117 108 D HA -0.176 4.451 4.640 -0.022 0.000 0.198 108 D C 2.335 178.601 176.300 -0.056 0.000 0.982 108 D CA 1.073 55.095 54.000 0.037 0.000 0.828 108 D CB -0.093 40.712 40.800 0.010 0.000 0.967 108 D HN 0.389 nan 8.370 nan 0.000 0.464 109 Q N -0.112 119.560 119.800 -0.213 0.000 2.119 109 Q HA -0.019 4.308 4.340 -0.022 0.000 0.201 109 Q C 2.440 178.329 176.000 -0.185 0.000 0.972 109 Q CA 0.557 56.066 55.803 -0.491 0.000 0.847 109 Q CB -0.005 28.122 28.738 -1.017 0.000 0.903 109 Q HN 0.306 nan 8.270 nan 0.000 0.433 110 L N 0.098 121.270 121.223 -0.085 0.000 2.046 110 L HA -0.190 4.136 4.340 -0.022 0.000 0.208 110 L C 2.476 179.380 176.870 0.056 0.000 1.077 110 L CA 1.012 55.860 54.840 0.014 0.000 0.747 110 L CB -0.611 41.455 42.059 0.010 0.000 0.896 110 L HN 0.221 nan 8.230 nan 0.000 0.432 111 A N -0.522 122.333 122.820 0.058 0.000 1.969 111 A HA -0.198 4.109 4.320 -0.022 0.000 0.218 111 A C 1.758 179.486 177.584 0.241 0.000 1.169 111 A CA 1.670 53.793 52.037 0.144 0.000 0.635 111 A CB -0.403 18.699 19.000 0.169 0.000 0.810 111 A HN 0.322 nan 8.150 nan 0.000 0.445 112 D N -0.653 119.870 120.400 0.206 0.000 2.378 112 D HA 0.010 4.636 4.640 -0.022 0.000 0.227 112 D C 1.654 178.108 176.300 0.255 0.000 1.012 112 D CA 0.644 54.807 54.000 0.271 0.000 0.905 112 D CB -0.124 40.862 40.800 0.310 0.000 0.895 112 D HN 0.513 nan 8.370 nan 0.000 0.532 113 M N -0.655 119.069 119.600 0.206 0.000 2.476 113 M HA 0.090 4.557 4.480 -0.022 0.000 0.262 113 M C 1.884 178.218 176.300 0.057 0.000 1.111 113 M CA 0.378 55.766 55.300 0.147 0.000 1.127 113 M CB 0.388 33.081 32.600 0.154 0.000 1.376 113 M HN -0.016 nan 8.290 nan 0.000 0.465 114 I N 0.661 121.253 120.570 0.036 0.000 2.252 114 I HA -0.172 3.985 4.170 -0.022 0.000 0.245 114 I C -0.632 175.396 176.117 -0.149 0.000 1.102 114 I CA 1.270 62.485 61.300 -0.142 0.000 1.385 114 I CB -1.657 36.111 38.000 -0.386 0.000 1.064 114 I HN 0.118 nan 8.210 nan 0.000 0.414 115 P HA -0.161 nan 4.420 nan 0.000 0.216 115 P C 1.754 179.025 177.300 -0.048 0.000 1.150 115 P CA 1.479 64.558 63.100 -0.036 0.000 0.843 115 P CB -0.121 31.571 31.700 -0.014 0.000 0.787 116 C N -1.482 117.801 119.300 -0.029 0.000 2.446 116 C HA -0.075 4.371 4.460 -0.022 0.000 0.277 116 C C 2.730 177.674 174.990 -0.077 0.000 1.275 116 C CA 0.686 59.691 59.018 -0.021 0.000 1.727 116 C CB -1.439 26.305 27.740 0.006 0.000 2.010 116 C HN 0.104 nan 8.230 nan 0.000 0.486 117 V N 1.146 120.933 119.914 -0.211 0.000 2.255 117 V HA -0.252 3.855 4.120 -0.022 0.000 0.247 117 V C 2.314 178.180 176.094 -0.381 0.000 1.051 117 V CA 2.026 64.022 62.300 -0.506 0.000 1.018 117 V CB -0.682 30.697 31.823 -0.741 0.000 0.641 117 V HN 0.547 nan 8.190 nan 0.000 0.445 118 L N -0.648 120.421 121.223 -0.257 0.000 2.093 118 L HA -0.197 4.130 4.340 -0.022 0.000 0.208 118 L C 2.670 179.462 176.870 -0.130 0.000 1.085 118 L CA 1.537 56.272 54.840 -0.176 0.000 0.755 118 L CB -0.617 41.397 42.059 -0.074 0.000 0.904 118 L HN 0.396 nan 8.230 nan 0.000 0.435 119 Q N -1.086 118.671 119.800 -0.073 0.000 2.123 119 Q HA -0.219 4.108 4.340 -0.022 0.000 0.199 119 Q C 2.088 178.064 176.000 -0.041 0.000 0.966 119 Q CA 1.405 57.184 55.803 -0.040 0.000 0.845 119 Q CB -0.257 28.475 28.738 -0.010 0.000 0.907 119 Q HN 0.454 nan 8.270 nan 0.000 0.439 120 Y N 1.336 121.547 120.300 -0.149 0.000 2.165 120 Y HA -0.210 4.327 4.550 -0.022 0.000 0.286 120 Y C 1.595 177.357 175.900 -0.231 0.000 1.155 120 Y CA 1.406 59.427 58.100 -0.130 0.000 1.164 120 Y CB -0.014 38.417 38.460 -0.049 0.000 0.978 120 Y HN 0.008 nan 8.280 nan 0.000 0.513 121 L N 0.284 121.360 121.223 -0.246 0.000 2.509 121 L HA -0.047 4.280 4.340 -0.022 0.000 0.222 121 L C 0.332 176.847 176.870 -0.592 0.000 1.123 121 L CA 0.520 54.970 54.840 -0.650 0.000 0.856 121 L CB -0.390 40.931 42.059 -1.230 0.000 0.985 121 L HN 0.251 nan 8.230 nan 0.000 0.456 122 N N 0.110 118.644 118.700 -0.277 0.000 2.740 122 N HA -0.196 4.531 4.740 -0.022 0.000 0.248 122 N C -0.830 174.791 175.510 0.185 0.000 1.062 122 N CA 0.824 53.842 53.050 -0.055 0.000 0.704 122 N CB -1.104 37.364 38.487 -0.030 0.000 0.968 122 N HN 0.091 nan 8.380 nan 0.000 0.547 123 F N 0.181 120.115 119.950 -0.026 0.000 2.422 123 F HA 0.332 4.849 4.527 -0.018 0.000 0.333 123 F C 1.848 177.646 175.800 -0.002 0.000 1.095 123 F CA -1.547 56.444 58.000 -0.015 0.000 1.038 123 F CB 1.554 40.537 39.000 -0.028 0.000 1.156 123 F HN -0.021 nan 8.300 nan 0.000 0.483 124 S N -0.770 115.048 115.700 0.195 0.000 2.506 124 S HA 0.152 4.609 4.470 -0.022 0.000 0.219 124 S C 0.516 175.188 174.600 0.121 0.000 1.031 124 S CA 0.399 58.676 58.200 0.127 0.000 0.911 124 S CB -0.059 63.196 63.200 0.092 0.000 0.812 124 S HN 0.669 nan 8.310 nan 0.000 0.497 125 T N 0.553 115.171 114.554 0.106 0.000 2.896 125 T HA 0.789 5.126 4.350 -0.022 0.000 0.297 125 T C -0.693 174.068 174.700 0.101 0.000 1.108 125 T CA -0.983 61.186 62.100 0.115 0.000 1.004 125 T CB 1.798 70.731 68.868 0.107 0.000 1.159 125 T HN 0.633 nan 8.240 nan 0.000 0.499 126 I N -1.417 119.231 120.570 0.130 0.000 2.969 126 I HA 0.741 4.898 4.170 -0.022 0.000 0.307 126 I C -1.572 174.632 176.117 0.144 0.000 1.149 126 I CA -1.902 59.465 61.300 0.112 0.000 1.008 126 I CB 2.148 40.201 38.000 0.088 0.000 1.232 126 I HN 0.668 nan 8.210 nan 0.000 0.435 127 I N 3.156 123.805 120.570 0.132 0.000 2.330 127 I HA 0.496 4.653 4.170 -0.022 0.000 0.289 127 I C 0.583 176.791 176.117 0.151 0.000 1.001 127 I CA -0.414 60.997 61.300 0.185 0.000 1.193 127 I CB 1.645 39.776 38.000 0.218 0.000 1.345 127 I HN 0.815 nan 8.210 nan 0.000 0.461 128 G N 5.749 114.650 108.800 0.168 0.000 2.338 128 G HA2 0.537 4.484 3.960 -0.022 0.000 0.298 128 G HA3 0.537 4.484 3.960 -0.022 0.000 0.298 128 G C -0.719 174.254 174.900 0.120 0.000 1.140 128 G CA -0.241 44.935 45.100 0.127 0.000 0.860 128 G HN 0.356 nan 8.290 nan 0.000 0.470 129 V N 1.872 121.827 119.914 0.068 0.000 2.407 129 V HA 0.808 4.915 4.120 -0.022 0.000 0.291 129 V C 0.554 176.743 176.094 0.158 0.000 1.018 129 V CA -0.302 62.029 62.300 0.051 0.000 0.842 129 V CB 1.323 33.097 31.823 -0.081 0.000 0.996 129 V HN 1.047 nan 8.190 nan 0.000 0.426 130 G N 3.037 112.004 108.800 0.279 0.000 2.612 130 G HA2 0.702 4.649 3.960 -0.022 0.000 0.298 130 G HA3 0.702 4.649 3.960 -0.022 0.000 0.298 130 G C -1.651 173.468 174.900 0.365 0.000 1.336 130 G CA -0.611 44.736 45.100 0.412 0.000 0.953 130 G HN 0.493 nan 8.290 nan 0.000 0.482 131 V N 1.381 121.487 119.914 0.320 0.000 2.495 131 V HA 0.757 4.864 4.120 -0.022 0.000 0.298 131 V C 1.280 177.399 176.094 0.042 0.000 1.031 131 V CA 0.746 63.102 62.300 0.094 0.000 0.871 131 V CB 0.647 32.418 31.823 -0.088 0.000 0.988 131 V HN 1.819 nan 8.190 nan 0.000 0.432 132 G N 4.533 113.307 108.800 -0.043 0.000 2.665 132 G HA2 -0.283 3.664 3.960 -0.022 0.000 0.326 132 G HA3 -0.283 3.664 3.960 -0.022 0.000 0.326 132 G C 1.326 176.249 174.900 0.038 0.000 1.231 132 G CA 0.975 46.009 45.100 -0.111 0.000 0.992 132 G HN 1.574 nan 8.290 nan 0.000 0.549 133 A N -0.229 122.562 122.820 -0.048 0.000 1.927 133 A HA 0.098 4.404 4.320 -0.022 0.000 0.220 133 A C 3.031 180.746 177.584 0.219 0.000 1.185 133 A CA 3.204 55.307 52.037 0.110 0.000 0.639 133 A CB -1.316 17.606 19.000 -0.131 0.000 0.820 133 A HN 2.160 nan 8.150 nan 0.000 0.451 134 G N -0.938 107.999 108.800 0.229 0.000 2.432 134 G HA2 0.032 3.979 3.960 -0.022 0.000 0.219 134 G HA3 0.032 3.979 3.960 -0.022 0.000 0.219 134 G C 1.687 176.702 174.900 0.191 0.000 1.135 134 G CA 1.375 46.625 45.100 0.251 0.000 0.767 134 G HN 0.846 nan 8.290 nan 0.000 0.550 135 A N -0.077 122.862 122.820 0.199 0.000 1.930 135 A HA 0.011 4.318 4.320 -0.022 0.000 0.217 135 A C 2.165 179.855 177.584 0.177 0.000 1.175 135 A CA 1.599 53.740 52.037 0.175 0.000 0.627 135 A CB -0.619 18.465 19.000 0.141 0.000 0.815 135 A HN 0.444 nan 8.150 nan 0.000 0.443 136 Y N 0.556 120.910 120.300 0.090 0.000 2.114 136 Y HA -0.205 4.332 4.550 -0.021 0.000 0.284 136 Y C 2.013 177.938 175.900 0.041 0.000 1.143 136 Y CA 1.816 59.961 58.100 0.075 0.000 1.135 136 Y CB -0.385 38.124 38.460 0.083 0.000 0.980 136 Y HN 0.257 nan 8.280 nan 0.000 0.499 137 I N -0.128 120.597 120.570 0.258 0.000 2.151 137 I HA -0.395 3.762 4.170 -0.022 0.000 0.243 137 I C 2.380 178.513 176.117 0.026 0.000 1.080 137 I CA 1.709 63.041 61.300 0.054 0.000 1.339 137 I CB -0.517 37.276 38.000 -0.344 0.000 1.039 137 I HN 0.285 nan 8.210 nan 0.000 0.409 138 L N 0.076 121.327 121.223 0.047 0.000 2.056 138 L HA -0.162 4.165 4.340 -0.022 0.000 0.207 138 L C 2.836 179.807 176.870 0.168 0.000 1.078 138 L CA 1.192 56.115 54.840 0.138 0.000 0.749 138 L CB -0.763 41.384 42.059 0.146 0.000 0.901 138 L HN 0.243 nan 8.230 nan 0.000 0.433 139 A N 0.390 123.265 122.820 0.091 0.000 1.933 139 A HA -0.258 4.049 4.320 -0.022 0.000 0.218 139 A C 2.346 179.934 177.584 0.008 0.000 1.175 139 A CA 1.929 54.012 52.037 0.078 0.000 0.628 139 A CB -0.469 18.590 19.000 0.100 0.000 0.814 139 A HN 0.316 nan 8.150 nan 0.000 0.444 140 R N -1.287 119.147 120.500 -0.110 0.000 2.075 140 R HA -0.154 4.173 4.340 -0.022 0.000 0.232 140 R C 1.918 178.222 176.300 0.007 0.000 1.126 140 R CA 2.008 58.035 56.100 -0.120 0.000 0.963 140 R CB -1.098 29.116 30.300 -0.145 0.000 0.858 140 R HN 0.580 nan 8.270 nan 0.000 0.435 141 Y N 0.348 120.657 120.300 0.016 0.000 2.165 141 Y HA -0.127 4.409 4.550 -0.023 0.000 0.286 141 Y C 2.016 177.988 175.900 0.119 0.000 1.155 141 Y CA 1.947 60.106 58.100 0.099 0.000 1.164 141 Y CB -0.667 37.854 38.460 0.102 0.000 0.978 141 Y HN 0.171 nan 8.280 nan 0.000 0.513 142 A N 0.450 123.289 122.820 0.032 0.000 1.902 142 A HA -0.149 4.158 4.320 -0.022 0.000 0.217 142 A C 2.315 179.847 177.584 -0.086 0.000 1.181 142 A CA 1.774 53.801 52.037 -0.017 0.000 0.623 142 A CB -1.148 17.918 19.000 0.110 0.000 0.818 142 A HN 0.567 nan 8.150 nan 0.000 0.443 143 L N -0.283 120.907 121.223 -0.056 0.000 2.079 143 L HA -0.222 4.105 4.340 -0.022 0.000 0.210 143 L C 2.270 179.041 176.870 -0.164 0.000 1.081 143 L CA 1.318 56.118 54.840 -0.066 0.000 0.752 143 L CB -0.668 41.363 42.059 -0.046 0.000 0.896 143 L HN 0.383 nan 8.230 nan 0.000 0.433 144 N N -1.043 117.498 118.700 -0.265 0.000 2.142 144 N HA -0.101 4.626 4.740 -0.022 0.000 0.186 144 N C 0.681 175.770 175.510 -0.701 0.000 1.023 144 N CA 1.161 53.927 53.050 -0.473 0.000 0.852 144 N CB -0.050 38.126 38.487 -0.518 0.000 0.998 144 N HN 0.367 nan 8.380 nan 0.000 0.424 145 H N -0.800 118.047 119.070 -0.371 0.000 2.439 145 H HA 0.213 4.755 4.556 -0.022 0.000 0.230 145 H C -1.685 173.509 175.328 -0.223 0.000 1.420 145 H CA -1.171 54.678 56.048 -0.331 0.000 1.305 145 H CB 1.489 30.933 29.762 -0.531 0.000 1.667 145 H HN 0.200 nan 8.280 nan 0.000 0.515 146 P HA -0.109 nan 4.420 nan 0.000 0.223 146 P C 0.537 177.860 177.300 0.037 0.000 1.151 146 P CA 0.896 63.992 63.100 -0.007 0.000 0.787 146 P CB 0.258 31.950 31.700 -0.012 0.000 0.788 147 D N -0.377 120.050 120.400 0.045 0.000 2.371 147 D HA -0.101 4.526 4.640 -0.022 0.000 0.221 147 D C 1.556 177.909 176.300 0.089 0.000 0.986 147 D CA 1.166 55.203 54.000 0.061 0.000 0.899 147 D CB -1.078 39.754 40.800 0.053 0.000 0.902 147 D HN 0.235 nan 8.370 nan 0.000 0.530 148 T N -2.399 112.225 114.554 0.116 0.000 3.086 148 T HA 0.193 4.530 4.350 -0.022 0.000 0.250 148 T C 0.401 175.222 174.700 0.202 0.000 1.074 148 T CA -0.393 61.806 62.100 0.165 0.000 0.988 148 T CB -0.032 68.968 68.868 0.220 0.000 0.988 148 T HN -0.034 nan 8.240 nan 0.000 0.530 149 V N 1.948 121.968 119.914 0.177 0.000 2.376 149 V HA 0.373 4.480 4.120 -0.022 0.000 0.287 149 V C 0.594 176.782 176.094 0.156 0.000 1.015 149 V CA -0.675 61.743 62.300 0.197 0.000 0.834 149 V CB 1.591 33.543 31.823 0.215 0.000 1.001 149 V HN 0.356 nan 8.190 nan 0.000 0.428 150 E N 3.215 123.515 120.200 0.166 0.000 2.318 150 E HA 0.287 4.624 4.350 -0.022 0.000 0.193 150 E C 0.912 177.611 176.600 0.164 0.000 0.998 150 E CA 0.699 57.193 56.400 0.157 0.000 0.859 150 E CB 0.782 30.597 29.700 0.192 0.000 0.812 150 E HN 0.831 nan 8.360 nan 0.000 0.492 151 G N 0.266 109.199 108.800 0.222 0.000 2.547 151 G HA2 0.538 4.485 3.960 -0.022 0.000 0.291 151 G HA3 0.538 4.485 3.960 -0.022 0.000 0.291 151 G C -1.837 173.280 174.900 0.362 0.000 1.471 151 G CA -0.812 44.489 45.100 0.334 0.000 0.798 151 G HN -0.027 nan 8.290 nan 0.000 0.504 152 L N 0.297 121.753 121.223 0.389 0.000 2.464 152 L HA 0.571 4.898 4.340 -0.022 0.000 0.266 152 L C -0.622 176.253 176.870 0.009 0.000 0.965 152 L CA -1.118 53.843 54.840 0.201 0.000 0.833 152 L CB 2.568 44.709 42.059 0.137 0.000 1.296 152 L HN 0.350 nan 8.230 nan 0.000 0.405 153 V N 4.775 124.682 119.914 -0.011 0.000 2.347 153 V HA 0.417 4.524 4.120 -0.022 0.000 0.280 153 V C -0.157 175.940 176.094 0.005 0.000 1.021 153 V CA -0.283 61.948 62.300 -0.115 0.000 0.847 153 V CB 1.462 33.231 31.823 -0.091 0.000 0.990 153 V HN 0.475 nan 8.190 nan 0.000 0.444 154 L N 6.781 128.003 121.223 -0.002 0.000 2.353 154 L HA 0.584 4.910 4.340 -0.022 0.000 0.270 154 L C -0.554 176.352 176.870 0.060 0.000 1.003 154 L CA -0.232 54.641 54.840 0.055 0.000 0.862 154 L CB 1.469 43.559 42.059 0.052 0.000 1.221 154 L HN 0.481 nan 8.230 nan 0.000 0.430 155 I N 3.950 124.566 120.570 0.077 0.000 2.331 155 I HA 0.262 4.418 4.170 -0.022 0.000 0.292 155 I C 0.175 176.309 176.117 0.028 0.000 0.998 155 I CA -0.388 60.946 61.300 0.056 0.000 1.267 155 I CB 0.982 39.015 38.000 0.054 0.000 1.386 155 I HN 0.625 nan 8.210 nan 0.000 0.476 156 N N 3.987 122.706 118.700 0.032 0.000 2.725 156 N HA -0.218 4.509 4.740 -0.022 0.000 0.249 156 N C -0.286 175.183 175.510 -0.069 0.000 1.103 156 N CA 0.670 53.714 53.050 -0.010 0.000 0.707 156 N CB -1.296 37.131 38.487 -0.099 0.000 1.043 156 N HN 0.602 nan 8.380 nan 0.000 0.553 157 I N 0.296 120.883 120.570 0.027 0.000 2.556 157 I HA 0.008 4.165 4.170 -0.022 0.000 0.284 157 I C 0.129 176.295 176.117 0.081 0.000 1.114 157 I CA 0.265 61.609 61.300 0.073 0.000 1.418 157 I CB 0.511 38.581 38.000 0.117 0.000 1.394 157 I HN -0.015 nan 8.210 nan 0.000 0.552 158 D N 9.521 129.994 120.400 0.121 0.000 2.454 158 D HA 0.330 4.957 4.640 -0.022 0.000 0.247 158 D C -2.019 174.375 176.300 0.156 0.000 1.129 158 D CA -1.950 52.124 54.000 0.123 0.000 0.877 158 D CB 1.689 42.564 40.800 0.124 0.000 1.082 158 D HN 0.315 nan 8.370 nan 0.000 0.537 159 P HA 0.087 nan 4.420 nan 0.000 0.255 159 P C -0.467 176.843 177.300 0.016 0.000 1.248 159 P CA -0.019 63.123 63.100 0.071 0.000 0.807 159 P CB 0.376 32.090 31.700 0.024 0.000 1.150 160 N N 0.121 118.828 118.700 0.011 0.000 2.473 160 N HA 0.438 5.165 4.740 -0.022 0.000 0.291 160 N C -0.002 175.464 175.510 -0.073 0.000 1.083 160 N CA -0.671 52.359 53.050 -0.032 0.000 0.951 160 N CB 1.020 39.484 38.487 -0.039 0.000 1.164 160 N HN -0.067 nan 8.380 nan 0.000 0.480 161 A N 1.413 124.188 122.820 -0.075 0.000 2.448 161 A HA 0.018 4.325 4.320 -0.022 0.000 0.239 161 A C 0.350 177.843 177.584 -0.152 0.000 1.080 161 A CA 0.075 52.041 52.037 -0.118 0.000 0.779 161 A CB 0.138 19.113 19.000 -0.043 0.000 1.026 161 A HN 0.664 nan 8.150 nan 0.000 0.499 162 K N 0.883 121.135 120.400 -0.246 0.000 2.412 162 K HA 0.264 4.570 4.320 -0.022 0.000 0.284 162 K C 0.720 177.248 176.600 -0.119 0.000 1.046 162 K CA 0.475 56.536 56.287 -0.376 0.000 0.999 162 K CB 0.196 32.133 32.500 -0.939 0.000 0.941 162 K HN 0.819 nan 8.250 nan 0.000 0.474 163 G N 3.707 112.435 108.800 -0.119 0.000 2.539 163 G HA2 -0.042 3.905 3.960 -0.022 0.000 0.258 163 G HA3 -0.042 3.905 3.960 -0.022 0.000 0.258 163 G C 0.948 175.897 174.900 0.081 0.000 1.202 163 G CA -0.598 44.478 45.100 -0.040 0.000 0.851 163 G HN 1.013 nan 8.290 nan 0.000 0.556 164 W N 0.930 122.319 121.300 0.148 0.000 2.350 164 W HA -0.161 4.486 4.660 -0.022 0.000 0.289 164 W C 1.743 178.352 176.519 0.150 0.000 1.215 164 W CA 0.874 58.325 57.345 0.176 0.000 1.236 164 W CB -0.657 28.855 29.460 0.087 0.000 1.130 164 W HN 0.400 nan 8.180 nan 0.000 0.541 165 M N 1.056 120.435 119.600 -0.367 0.000 2.099 165 M HA -0.176 4.291 4.480 -0.022 0.000 0.262 165 M C 1.753 178.009 176.300 -0.073 0.000 1.067 165 M CA 2.060 57.169 55.300 -0.319 0.000 1.124 165 M CB -0.582 31.636 32.600 -0.635 0.000 1.353 165 M HN -0.201 nan 8.290 nan 0.000 0.410 166 D N -0.777 119.553 120.400 -0.117 0.000 2.144 166 D HA -0.154 4.473 4.640 -0.022 0.000 0.200 166 D C 1.638 177.922 176.300 -0.026 0.000 0.978 166 D CA 1.174 55.115 54.000 -0.098 0.000 0.833 166 D CB -0.340 40.341 40.800 -0.197 0.000 0.961 166 D HN 0.448 nan 8.370 nan 0.000 0.470 167 W N 1.611 122.904 121.300 -0.012 0.000 2.335 167 W HA -0.167 4.480 4.660 -0.022 0.000 0.311 167 W C 2.632 179.209 176.519 0.096 0.000 1.213 167 W CA 1.389 58.740 57.345 0.009 0.000 1.274 167 W CB -0.197 29.268 29.460 0.008 0.000 1.148 167 W HN -0.059 nan 8.180 nan 0.000 0.498 168 A N 0.159 123.200 122.820 0.368 0.000 1.908 168 A HA -0.158 4.149 4.320 -0.022 0.000 0.218 168 A C 1.971 179.680 177.584 0.209 0.000 1.181 168 A CA 2.388 54.586 52.037 0.268 0.000 0.627 168 A CB -1.331 17.817 19.000 0.247 0.000 0.818 168 A HN 0.243 nan 8.150 nan 0.000 0.445 169 A N -1.216 121.704 122.820 0.167 0.000 1.930 169 A HA -0.121 4.186 4.320 -0.022 0.000 0.217 169 A C 1.977 179.648 177.584 0.144 0.000 1.175 169 A CA 1.927 54.035 52.037 0.119 0.000 0.627 169 A CB -0.805 18.236 19.000 0.068 0.000 0.815 169 A HN 0.821 nan 8.150 nan 0.000 0.443 170 H N -0.285 118.831 119.070 0.078 0.000 2.357 170 H HA -0.017 4.526 4.556 -0.022 0.000 0.301 170 H C 1.983 177.399 175.328 0.147 0.000 1.082 170 H CA 2.046 58.146 56.048 0.086 0.000 1.342 170 H CB -0.028 29.729 29.762 -0.009 0.000 1.389 170 H HN 0.415 nan 8.280 nan 0.000 0.511 171 K N 0.039 120.644 120.400 0.342 0.000 2.097 171 K HA -0.084 4.223 4.320 -0.022 0.000 0.205 171 K C 2.291 178.964 176.600 0.121 0.000 1.050 171 K CA 1.238 57.674 56.287 0.249 0.000 0.938 171 K CB -0.042 32.616 32.500 0.263 0.000 0.718 171 K HN 0.256 nan 8.250 nan 0.000 0.442 172 L N 0.625 121.915 121.223 0.111 0.000 1.989 172 L HA -0.249 4.078 4.340 -0.022 0.000 0.211 172 L C 2.372 179.265 176.870 0.038 0.000 1.071 172 L CA 1.555 56.437 54.840 0.070 0.000 0.749 172 L CB -0.732 41.369 42.059 0.070 0.000 0.890 172 L HN 0.252 nan 8.230 nan 0.000 0.431 173 T N -0.531 114.036 114.554 0.021 0.000 2.699 173 T HA -0.201 4.136 4.350 -0.022 0.000 0.268 173 T C 1.644 176.329 174.700 -0.026 0.000 1.036 173 T CA 1.450 63.543 62.100 -0.011 0.000 1.147 173 T CB -0.670 68.180 68.868 -0.030 0.000 0.862 173 T HN 0.606 nan 8.240 nan 0.000 0.446 174 G N 0.628 109.401 108.800 -0.046 0.000 2.535 174 G HA2 -0.047 3.900 3.960 -0.022 0.000 0.218 174 G HA3 -0.047 3.900 3.960 -0.022 0.000 0.218 174 G C 1.379 176.290 174.900 0.019 0.000 1.122 174 G CA 0.187 45.276 45.100 -0.018 0.000 0.769 174 G HN 0.453 nan 8.290 nan 0.000 0.549 175 L N 0.588 121.825 121.223 0.023 0.000 2.313 175 L HA 0.050 4.377 4.340 -0.022 0.000 0.214 175 L C 2.622 179.503 176.870 0.018 0.000 1.119 175 L CA 1.578 56.435 54.840 0.027 0.000 0.809 175 L CB 0.047 42.125 42.059 0.031 0.000 0.933 175 L HN 0.397 nan 8.230 nan 0.000 0.449 176 T N -6.711 107.850 114.554 0.011 0.000 3.043 176 T HA 0.214 4.551 4.350 -0.022 0.000 0.272 176 T C 0.554 175.253 174.700 -0.002 0.000 0.990 176 T CA -0.259 61.845 62.100 0.006 0.000 0.897 176 T CB 0.525 69.397 68.868 0.006 0.000 1.111 176 T HN -0.065 nan 8.240 nan 0.000 0.529 177 S N 2.276 117.972 115.700 -0.006 0.000 2.503 177 S HA 0.690 5.147 4.470 -0.022 0.000 0.301 177 S C 0.152 174.743 174.600 -0.015 0.000 1.087 177 S CA -0.762 57.428 58.200 -0.016 0.000 1.042 177 S CB 1.833 65.018 63.200 -0.025 0.000 1.043 177 S HN 0.667 nan 8.310 nan 0.000 0.489 178 S N 2.092 117.776 115.700 -0.026 0.000 2.608 178 S HA 0.343 4.800 4.470 -0.022 0.000 0.261 178 S C 1.300 175.872 174.600 -0.047 0.000 1.314 178 S CA -0.535 57.649 58.200 -0.027 0.000 0.992 178 S CB 0.003 63.179 63.200 -0.040 0.000 0.935 178 S HN 0.556 nan 8.310 nan 0.000 0.564 179 I N 1.474 122.021 120.570 -0.039 0.000 2.163 179 I HA -0.049 4.108 4.170 -0.022 0.000 0.243 179 I C -0.868 175.120 176.117 -0.215 0.000 1.085 179 I CA 1.036 62.283 61.300 -0.089 0.000 1.347 179 I CB -1.294 36.697 38.000 -0.014 0.000 1.044 179 I HN 0.542 nan 8.210 nan 0.000 0.408 180 P HA -0.188 nan 4.420 nan 0.000 0.216 180 P C 1.285 178.486 177.300 -0.164 0.000 1.153 180 P CA 1.508 64.504 63.100 -0.174 0.000 0.858 180 P CB -0.061 31.555 31.700 -0.140 0.000 0.789 181 E N -1.149 118.977 120.200 -0.124 0.000 2.110 181 E HA -0.140 4.197 4.350 -0.022 0.000 0.193 181 E C 1.997 178.529 176.600 -0.113 0.000 0.988 181 E CA 1.107 57.451 56.400 -0.092 0.000 0.804 181 E CB -0.465 29.197 29.700 -0.063 0.000 0.745 181 E HN 0.286 nan 8.360 nan 0.000 0.458 182 M N 0.092 119.592 119.600 -0.166 0.000 2.236 182 M HA -0.065 4.402 4.480 -0.022 0.000 0.266 182 M C 2.215 178.254 176.300 -0.435 0.000 1.070 182 M CA 1.047 56.237 55.300 -0.183 0.000 1.137 182 M CB -0.030 32.526 32.600 -0.073 0.000 1.378 182 M HN 0.105 nan 8.290 nan 0.000 0.426 183 I N 0.277 120.424 120.570 -0.705 0.000 2.252 183 I HA -0.294 3.863 4.170 -0.022 0.000 0.245 183 I C 2.176 178.126 176.117 -0.279 0.000 1.102 183 I CA 1.167 61.992 61.300 -0.791 0.000 1.385 183 I CB -0.324 37.259 38.000 -0.695 0.000 1.064 183 I HN 0.263 nan 8.210 nan 0.000 0.414 184 L N 0.388 121.523 121.223 -0.146 0.000 2.079 184 L HA -0.160 4.166 4.340 -0.022 0.000 0.210 184 L C 2.535 179.443 176.870 0.063 0.000 1.081 184 L CA 1.535 56.397 54.840 0.037 0.000 0.752 184 L CB -0.977 41.120 42.059 0.063 0.000 0.896 184 L HN 0.339 nan 8.230 nan 0.000 0.433 185 G N -1.823 106.981 108.800 0.007 0.000 2.534 185 G HA2 -0.277 3.670 3.960 -0.022 0.000 0.217 185 G HA3 -0.277 3.670 3.960 -0.022 0.000 0.217 185 G C 1.291 176.219 174.900 0.046 0.000 1.128 185 G CA 0.611 45.729 45.100 0.030 0.000 0.784 185 G HN 0.449 nan 8.290 nan 0.000 0.542 186 H N 0.049 119.093 119.070 -0.043 0.000 2.415 186 H HA 0.223 4.766 4.556 -0.022 0.000 0.297 186 H C 2.258 177.554 175.328 -0.053 0.000 1.048 186 H CA 0.861 56.929 56.048 0.033 0.000 1.365 186 H CB -0.078 29.752 29.762 0.113 0.000 1.421 186 H HN 0.252 nan 8.280 nan 0.000 0.533 187 L N -1.034 120.003 121.223 -0.309 0.000 2.127 187 L HA 0.119 4.446 4.340 -0.022 0.000 0.203 187 L C -0.045 176.347 176.870 -0.797 0.000 1.080 187 L CA 0.301 54.745 54.840 -0.661 0.000 0.768 187 L CB 0.054 41.659 42.059 -0.757 0.000 0.924 187 L HN 0.094 nan 8.230 nan 0.000 0.444 188 F N -1.121 118.741 119.950 -0.148 0.000 2.593 188 F HA 0.332 4.846 4.527 -0.022 0.000 0.320 188 F C 0.710 176.442 175.800 -0.114 0.000 1.060 188 F CA -1.202 56.718 58.000 -0.134 0.000 0.940 188 F CB 1.339 40.264 39.000 -0.125 0.000 1.268 188 F HN -0.217 nan 8.300 nan 0.000 0.475 189 S N 0.653 116.415 115.700 0.103 0.000 2.600 189 S HA 0.096 4.553 4.470 -0.022 0.000 0.265 189 S C 0.696 175.312 174.600 0.027 0.000 1.325 189 S CA -0.626 57.588 58.200 0.023 0.000 1.002 189 S CB 0.989 64.192 63.200 0.004 0.000 0.921 189 S HN 0.638 nan 8.310 nan 0.000 0.554 190 Q N 0.770 120.570 119.800 0.001 0.000 2.119 190 Q HA -0.110 4.217 4.340 -0.022 0.000 0.201 190 Q C 2.079 178.072 176.000 -0.011 0.000 0.972 190 Q CA 1.656 57.457 55.803 -0.003 0.000 0.847 190 Q CB -0.611 28.123 28.738 -0.008 0.000 0.903 190 Q HN 0.989 nan 8.270 nan 0.000 0.433 191 E N 1.193 121.386 120.200 -0.012 0.000 2.070 191 E HA -0.235 4.102 4.350 -0.022 0.000 0.197 191 E C 1.707 178.290 176.600 -0.028 0.000 1.004 191 E CA 1.353 57.742 56.400 -0.018 0.000 0.805 191 E CB 0.120 29.810 29.700 -0.016 0.000 0.744 191 E HN 0.389 nan 8.360 nan 0.000 0.451 192 E N 0.037 120.223 120.200 -0.024 0.000 2.058 192 E HA -0.211 4.126 4.350 -0.022 0.000 0.194 192 E C 2.267 178.811 176.600 -0.094 0.000 0.997 192 E CA 1.325 57.692 56.400 -0.055 0.000 0.801 192 E CB -0.089 29.595 29.700 -0.026 0.000 0.746 192 E HN 0.354 nan 8.360 nan 0.000 0.450 193 L N 0.626 121.809 121.223 -0.066 0.000 2.156 193 L HA -0.126 4.201 4.340 -0.022 0.000 0.208 193 L C 2.641 179.471 176.870 -0.066 0.000 1.095 193 L CA 1.129 55.920 54.840 -0.081 0.000 0.770 193 L CB -0.324 41.712 42.059 -0.038 0.000 0.914 193 L HN 0.167 nan 8.230 nan 0.000 0.439 194 S N -0.530 115.142 115.700 -0.047 0.000 2.436 194 S HA -0.031 4.426 4.470 -0.022 0.000 0.228 194 S C 2.100 176.673 174.600 -0.044 0.000 1.014 194 S CA 0.583 58.760 58.200 -0.039 0.000 0.950 194 S CB -0.693 62.490 63.200 -0.028 0.000 0.784 194 S HN 0.374 nan 8.310 nan 0.000 0.504 195 G N 1.897 110.666 108.800 -0.051 0.000 2.442 195 G HA2 -0.221 3.726 3.960 -0.022 0.000 0.219 195 G HA3 -0.221 3.726 3.960 -0.022 0.000 0.219 195 G C 0.673 175.535 174.900 -0.063 0.000 1.141 195 G CA 0.798 45.866 45.100 -0.053 0.000 0.763 195 G HN 0.611 nan 8.290 nan 0.000 0.554 196 N N -0.220 118.430 118.700 -0.084 0.000 2.714 196 N HA -0.181 4.546 4.740 -0.022 0.000 0.253 196 N C 0.732 176.191 175.510 -0.085 0.000 1.024 196 N CA 0.729 53.725 53.050 -0.089 0.000 0.726 196 N CB -1.429 37.020 38.487 -0.064 0.000 0.908 196 N HN 0.650 nan 8.380 nan 0.000 0.542 197 S N -1.198 114.440 115.700 -0.104 0.000 2.617 197 S HA 0.087 4.544 4.470 -0.022 0.000 0.255 197 S C 1.286 175.836 174.600 -0.083 0.000 1.318 197 S CA 0.261 58.408 58.200 -0.087 0.000 0.978 197 S CB 0.959 64.102 63.200 -0.095 0.000 0.961 197 S HN 0.401 nan 8.310 nan 0.000 0.582 198 E N -0.656 119.509 120.200 -0.058 0.000 2.152 198 E HA -0.072 4.265 4.350 -0.022 0.000 0.192 198 E C 1.818 178.400 176.600 -0.030 0.000 0.983 198 E CA 0.608 56.985 56.400 -0.039 0.000 0.818 198 E CB -0.200 29.486 29.700 -0.022 0.000 0.758 198 E HN 0.639 nan 8.360 nan 0.000 0.467 199 L N 0.641 121.838 121.223 -0.044 0.000 2.093 199 L HA -0.163 4.164 4.340 -0.022 0.000 0.208 199 L C 1.896 178.709 176.870 -0.095 0.000 1.085 199 L CA 1.216 56.046 54.840 -0.018 0.000 0.755 199 L CB -0.173 41.845 42.059 -0.069 0.000 0.904 199 L HN 0.198 nan 8.230 nan 0.000 0.435 200 I N -0.531 119.881 120.570 -0.263 0.000 2.202 200 I HA -0.281 3.875 4.170 -0.022 0.000 0.242 200 I C 2.516 178.532 176.117 -0.168 0.000 1.091 200 I CA 1.385 62.453 61.300 -0.387 0.000 1.368 200 I CB -1.432 36.344 38.000 -0.372 0.000 1.058 200 I HN 0.436 nan 8.210 nan 0.000 0.410 201 Q N 0.461 120.201 119.800 -0.099 0.000 2.135 201 Q HA -0.235 4.091 4.340 -0.022 0.000 0.204 201 Q C 2.300 178.287 176.000 -0.021 0.000 0.981 201 Q CA 1.591 57.364 55.803 -0.051 0.000 0.856 201 Q CB -0.186 28.528 28.738 -0.040 0.000 0.902 201 Q HN 0.431 nan 8.270 nan 0.000 0.425 202 K N 0.074 120.473 120.400 -0.001 0.000 2.026 202 K HA -0.183 4.124 4.320 -0.022 0.000 0.208 202 K C 1.688 178.252 176.600 -0.060 0.000 1.048 202 K CA 1.355 57.632 56.287 -0.017 0.000 0.929 202 K CB -0.056 32.451 32.500 0.012 0.000 0.713 202 K HN 0.190 nan 8.250 nan 0.000 0.439 203 Y N 0.726 120.990 120.300 -0.060 0.000 2.314 203 Y HA -0.060 4.477 4.550 -0.022 0.000 0.293 203 Y C 2.544 178.435 175.900 -0.014 0.000 1.129 203 Y CA 1.361 59.460 58.100 -0.002 0.000 1.201 203 Y CB -0.190 38.334 38.460 0.107 0.000 0.999 203 Y HN 0.130 nan 8.280 nan 0.000 0.541 204 R N 0.564 121.099 120.500 0.059 0.000 2.083 204 R HA -0.206 4.121 4.340 -0.022 0.000 0.237 204 R C 2.115 178.392 176.300 -0.038 0.000 1.137 204 R CA 1.888 57.985 56.100 -0.005 0.000 0.951 204 R CB -0.403 29.873 30.300 -0.039 0.000 0.851 204 R HN 0.248 nan 8.270 nan 0.000 0.434 205 N N 0.436 119.131 118.700 -0.009 0.000 2.120 205 N HA -0.139 4.587 4.740 -0.022 0.000 0.188 205 N C 1.871 177.397 175.510 0.027 0.000 1.024 205 N CA 1.535 54.620 53.050 0.059 0.000 0.852 205 N CB -0.043 38.482 38.487 0.064 0.000 1.003 205 N HN 0.299 nan 8.380 nan 0.000 0.424 206 I N 0.743 121.278 120.570 -0.058 0.000 2.179 206 I HA -0.267 3.890 4.170 -0.022 0.000 0.242 206 I C 2.025 178.106 176.117 -0.059 0.000 1.088 206 I CA 1.061 62.301 61.300 -0.100 0.000 1.357 206 I CB -0.052 37.795 38.000 -0.255 0.000 1.051 206 I HN 0.088 nan 8.210 nan 0.000 0.409 207 I N -0.450 120.090 120.570 -0.052 0.000 2.296 207 I HA -0.204 3.953 4.170 -0.022 0.000 0.242 207 I C 2.458 178.513 176.117 -0.103 0.000 1.087 207 I CA 1.162 62.431 61.300 -0.053 0.000 1.393 207 I CB -0.502 37.483 38.000 -0.024 0.000 1.093 207 I HN 0.121 nan 8.210 nan 0.000 0.421 208 T N -0.293 114.152 114.554 -0.181 0.000 2.737 208 T HA -0.196 4.140 4.350 -0.022 0.000 0.269 208 T C 1.401 175.856 174.700 -0.408 0.000 1.040 208 T CA 1.426 63.322 62.100 -0.339 0.000 1.142 208 T CB -0.299 68.258 68.868 -0.517 0.000 0.861 208 T HN 0.341 nan 8.240 nan 0.000 0.456 209 H N 0.039 119.088 119.070 -0.035 0.000 2.542 209 H HA 0.578 5.120 4.556 -0.022 0.000 0.283 209 H C 0.863 176.169 175.328 -0.037 0.000 1.059 209 H CA -0.412 55.616 56.048 -0.034 0.000 1.162 209 H CB -0.357 29.382 29.762 -0.037 0.000 1.539 209 H HN 0.291 nan 8.280 nan 0.000 0.543 210 A N 2.761 125.595 122.820 0.024 0.000 2.566 210 A HA 0.067 4.374 4.320 -0.022 0.000 0.245 210 A C -1.071 176.519 177.584 0.009 0.000 1.056 210 A CA -0.745 51.295 52.037 0.005 0.000 0.757 210 A CB 0.307 19.299 19.000 -0.014 0.000 0.979 210 A HN 0.093 nan 8.150 nan 0.000 0.508 211 P HA -0.119 nan 4.420 nan 0.000 0.218 211 P C 0.684 177.974 177.300 -0.017 0.000 1.149 211 P CA 1.398 64.493 63.100 -0.007 0.000 0.817 211 P CB 0.032 31.720 31.700 -0.020 0.000 0.785 212 N N -0.290 118.396 118.700 -0.024 0.000 2.327 212 N HA 0.013 4.740 4.740 -0.022 0.000 0.231 212 N C 1.175 176.684 175.510 -0.002 0.000 1.130 212 N CA -0.186 52.845 53.050 -0.031 0.000 0.845 212 N CB -0.848 37.606 38.487 -0.054 0.000 1.073 212 N HN 0.019 nan 8.380 nan 0.000 0.496 213 L N 0.926 122.151 121.223 0.004 0.000 2.129 213 L HA -0.151 4.175 4.340 -0.022 0.000 0.212 213 L C 1.145 178.035 176.870 0.034 0.000 1.087 213 L CA 1.866 56.712 54.840 0.011 0.000 0.757 213 L CB -0.492 41.563 42.059 -0.006 0.000 0.896 213 L HN 0.050 nan 8.230 nan 0.000 0.434 214 D N -0.643 119.783 120.400 0.042 0.000 2.178 214 D HA -0.151 4.476 4.640 -0.022 0.000 0.201 214 D C 1.762 178.126 176.300 0.107 0.000 0.980 214 D CA 1.027 55.072 54.000 0.075 0.000 0.842 214 D CB -0.177 40.669 40.800 0.077 0.000 0.948 214 D HN 0.435 nan 8.370 nan 0.000 0.472 215 N N 0.630 119.387 118.700 0.095 0.000 2.171 215 N HA -0.021 4.706 4.740 -0.022 0.000 0.184 215 N C 2.087 177.650 175.510 0.087 0.000 1.021 215 N CA 0.257 53.394 53.050 0.145 0.000 0.854 215 N CB -0.244 38.290 38.487 0.079 0.000 0.994 215 N HN 0.252 nan 8.380 nan 0.000 0.426 216 I N 1.304 121.934 120.570 0.100 0.000 2.163 216 I HA -0.280 3.877 4.170 -0.022 0.000 0.243 216 I C 2.382 178.588 176.117 0.148 0.000 1.085 216 I CA 1.246 62.630 61.300 0.139 0.000 1.347 216 I CB -0.250 37.802 38.000 0.086 0.000 1.044 216 I HN 0.247 nan 8.210 nan 0.000 0.408 217 E N 0.928 121.204 120.200 0.127 0.000 2.130 217 E HA -0.254 4.083 4.350 -0.022 0.000 0.196 217 E C 2.211 178.933 176.600 0.203 0.000 0.998 217 E CA 1.273 57.796 56.400 0.204 0.000 0.806 217 E CB 0.111 29.912 29.700 0.169 0.000 0.738 217 E HN 0.244 nan 8.360 nan 0.000 0.459 218 L N 0.374 121.638 121.223 0.068 0.000 2.017 218 L HA -0.197 4.130 4.340 -0.022 0.000 0.208 218 L C 2.402 179.192 176.870 -0.133 0.000 1.073 218 L CA 1.643 56.450 54.840 -0.055 0.000 0.745 218 L CB -1.688 40.249 42.059 -0.203 0.000 0.894 218 L HN 0.361 nan 8.230 nan 0.000 0.432 219 Y N -0.884 119.170 120.300 -0.410 0.000 2.242 219 Y HA -0.274 4.263 4.550 -0.022 0.000 0.291 219 Y C 2.483 178.469 175.900 0.143 0.000 1.137 219 Y CA 0.789 58.800 58.100 -0.149 0.000 1.181 219 Y CB -0.724 37.726 38.460 -0.017 0.000 0.989 219 Y HN 0.306 nan 8.280 nan 0.000 0.527 220 W N 1.435 122.718 121.300 -0.028 0.000 2.318 220 W HA -0.327 4.320 4.660 -0.023 0.000 0.313 220 W C 1.563 178.097 176.519 0.025 0.000 1.221 220 W CA 1.893 59.194 57.345 -0.074 0.000 1.266 220 W CB -0.399 29.040 29.460 -0.035 0.000 1.150 220 W HN 0.137 nan 8.180 nan 0.000 0.496 221 N N 0.509 119.220 118.700 0.018 0.000 2.120 221 N HA -0.162 4.565 4.740 -0.022 0.000 0.188 221 N C 1.868 177.352 175.510 -0.042 0.000 1.024 221 N CA 2.017 55.025 53.050 -0.072 0.000 0.852 221 N CB -1.031 37.488 38.487 0.053 0.000 1.003 221 N HN 0.039 nan 8.380 nan 0.000 0.424 222 S N 0.383 116.134 115.700 0.085 0.000 2.359 222 S HA -0.165 4.292 4.470 -0.022 0.000 0.224 222 S C 1.757 176.337 174.600 -0.033 0.000 1.035 222 S CA 0.787 59.050 58.200 0.105 0.000 1.018 222 S CB -0.487 62.906 63.200 0.323 0.000 0.876 222 S HN 0.457 nan 8.310 nan 0.000 0.448 223 Y N 2.459 122.660 120.300 -0.165 0.000 2.139 223 Y HA -0.244 4.293 4.550 -0.022 0.000 0.282 223 Y C 1.813 177.459 175.900 -0.424 0.000 1.179 223 Y CA 1.978 59.877 58.100 -0.335 0.000 1.161 223 Y CB -0.659 37.556 38.460 -0.409 0.000 0.970 223 Y HN 0.294 nan 8.280 nan 0.000 0.511 224 N N -0.901 117.450 118.700 -0.582 0.000 2.446 224 N HA -0.076 4.651 4.740 -0.022 0.000 0.179 224 N C 0.739 175.946 175.510 -0.505 0.000 1.054 224 N CA 0.458 53.016 53.050 -0.819 0.000 0.905 224 N CB 0.098 38.047 38.487 -0.897 0.000 0.973 224 N HN 0.293 nan 8.380 nan 0.000 0.448 225 N N 0.530 119.060 118.700 -0.283 0.000 2.159 225 N HA 0.030 4.757 4.740 -0.022 0.000 0.217 225 N C -0.590 174.833 175.510 -0.145 0.000 1.223 225 N CA -0.078 52.948 53.050 -0.039 0.000 0.896 225 N CB 0.696 39.178 38.487 -0.009 0.000 1.064 225 N HN 0.316 nan 8.380 nan 0.000 0.518 226 R N 1.631 121.933 120.500 -0.330 0.000 2.734 226 R HA 0.106 4.433 4.340 -0.022 0.000 0.266 226 R C 0.381 176.544 176.300 -0.228 0.000 1.044 226 R CA -0.124 55.733 56.100 -0.405 0.000 1.128 226 R CB 0.704 30.494 30.300 -0.850 0.000 1.010 226 R HN 0.043 nan 8.270 nan 0.000 0.461 227 R N 1.085 121.523 120.500 -0.103 0.000 2.608 227 R HA 0.274 4.601 4.340 -0.022 0.000 0.255 227 R C -0.933 175.401 176.300 0.057 0.000 1.086 227 R CA -0.903 55.190 56.100 -0.013 0.000 1.125 227 R CB 0.502 30.805 30.300 0.005 0.000 1.193 227 R HN 0.512 nan 8.270 nan 0.000 0.553 228 D N 0.886 121.289 120.400 0.005 0.000 2.472 228 D HA 0.005 4.631 4.640 -0.022 0.000 0.237 228 D C 1.046 177.285 176.300 -0.101 0.000 1.141 228 D CA 0.126 54.104 54.000 -0.037 0.000 0.875 228 D CB 0.920 41.678 40.800 -0.070 0.000 1.192 228 D HN 0.480 nan 8.370 nan 0.000 0.450 229 L N 1.936 122.998 121.223 -0.268 0.000 2.179 229 L HA -0.079 4.248 4.340 -0.022 0.000 0.208 229 L C 0.647 177.156 176.870 -0.603 0.000 1.096 229 L CA 0.291 54.790 54.840 -0.568 0.000 0.779 229 L CB -0.145 41.315 42.059 -0.999 0.000 0.922 229 L HN 0.411 nan 8.230 nan 0.000 0.443 230 N N -0.984 117.418 118.700 -0.496 0.000 2.862 230 N HA -0.167 4.560 4.740 -0.022 0.000 0.248 230 N C -0.518 174.888 175.510 -0.174 0.000 1.116 230 N CA 0.420 53.311 53.050 -0.264 0.000 0.727 230 N CB -1.498 36.897 38.487 -0.153 0.000 1.083 230 N HN 0.029 nan 8.380 nan 0.000 0.555 231 F N 1.309 121.235 119.950 -0.039 0.000 2.628 231 F HA 0.181 4.696 4.527 -0.020 0.000 0.362 231 F C 1.307 177.091 175.800 -0.027 0.000 1.148 231 F CA 0.306 58.285 58.000 -0.036 0.000 1.352 231 F CB 0.425 39.401 39.000 -0.040 0.000 1.081 231 F HN 0.005 nan 8.300 nan 0.000 0.605 232 E N 2.473 122.779 120.200 0.177 0.000 2.291 232 E HA 0.189 4.526 4.350 -0.022 0.000 0.276 232 E C -0.995 175.642 176.600 0.063 0.000 0.896 232 E CA -0.909 55.543 56.400 0.087 0.000 0.774 232 E CB 1.476 31.208 29.700 0.053 0.000 1.227 232 E HN 0.603 nan 8.360 nan 0.000 0.413 233 R N 1.716 122.240 120.500 0.039 0.000 2.370 233 R HA 0.217 4.544 4.340 -0.022 0.000 0.309 233 R C 0.723 177.032 176.300 0.014 0.000 1.059 233 R CA 1.573 57.684 56.100 0.017 0.000 0.981 233 R CB 0.184 30.488 30.300 0.007 0.000 0.972 233 R HN 0.868 nan 8.270 nan 0.000 0.437 234 G N 2.586 111.392 108.800 0.010 0.000 2.143 234 G HA2 -0.243 3.704 3.960 -0.022 0.000 0.249 234 G HA3 -0.243 3.704 3.960 -0.022 0.000 0.249 234 G C 0.344 175.252 174.900 0.013 0.000 0.981 234 G CA -0.023 45.082 45.100 0.009 0.000 0.665 234 G HN 0.882 nan 8.290 nan 0.000 0.528 235 G N -0.943 107.870 108.800 0.022 0.000 2.557 235 G HA2 0.505 4.452 3.960 -0.022 0.000 0.292 235 G HA3 0.505 4.452 3.960 -0.022 0.000 0.292 235 G C 0.347 175.261 174.900 0.023 0.000 1.237 235 G CA 0.343 45.458 45.100 0.025 0.000 0.978 235 G HN 0.102 nan 8.290 nan 0.000 0.498 236 D N -0.673 119.739 120.400 0.020 0.000 2.369 236 D HA 0.066 4.693 4.640 -0.022 0.000 0.211 236 D C 0.604 176.916 176.300 0.021 0.000 1.077 236 D CA 0.315 54.324 54.000 0.015 0.000 0.842 236 D CB 0.890 41.694 40.800 0.006 0.000 0.947 236 D HN 0.199 nan 8.370 nan 0.000 0.509 237 I N 2.216 122.808 120.570 0.037 0.000 2.395 237 I HA 0.102 4.259 4.170 -0.022 0.000 0.282 237 I C -0.049 176.154 176.117 0.144 0.000 1.107 237 I CA -0.070 61.266 61.300 0.060 0.000 1.210 237 I CB 0.416 38.431 38.000 0.025 0.000 1.456 237 I HN -0.205 nan 8.210 nan 0.000 0.504 238 T N 1.882 116.504 114.554 0.113 0.000 2.906 238 T HA 0.646 4.983 4.350 -0.022 0.000 0.295 238 T C -0.314 174.420 174.700 0.057 0.000 1.075 238 T CA -0.915 61.242 62.100 0.096 0.000 1.005 238 T CB 1.848 70.729 68.868 0.022 0.000 1.136 238 T HN 0.105 nan 8.240 nan 0.000 0.498 239 L N 1.349 122.548 121.223 -0.039 0.000 2.397 239 L HA 0.462 4.789 4.340 -0.022 0.000 0.271 239 L C 1.273 178.128 176.870 -0.026 0.000 1.148 239 L CA -0.580 54.233 54.840 -0.044 0.000 0.825 239 L CB 0.579 42.556 42.059 -0.137 0.000 1.117 239 L HN 0.704 nan 8.230 nan 0.000 0.456 240 R N 1.051 121.553 120.500 0.004 0.000 2.546 240 R HA 0.201 4.527 4.340 -0.022 0.000 0.320 240 R C -0.541 175.773 176.300 0.023 0.000 1.021 240 R CA -0.157 55.949 56.100 0.010 0.000 1.088 240 R CB 0.222 30.529 30.300 0.013 0.000 1.278 240 R HN 0.796 nan 8.270 nan 0.000 0.557 241 C N -2.755 116.567 119.300 0.038 0.000 3.044 241 C HA 0.721 5.167 4.460 -0.022 0.000 0.315 241 C C -2.704 172.339 174.990 0.088 0.000 1.320 241 C CA -3.174 55.883 59.018 0.064 0.000 1.582 241 C CB 1.939 29.739 27.740 0.100 0.000 2.039 241 C HN -0.002 nan 8.230 nan 0.000 0.466 242 P HA 0.345 nan 4.420 nan 0.000 0.267 242 P C -0.840 176.702 177.300 0.404 0.000 1.200 242 P CA 0.228 63.454 63.100 0.210 0.000 0.772 242 P CB 0.374 32.114 31.700 0.066 0.000 0.855 243 V N 3.771 123.909 119.914 0.372 0.000 2.733 243 V HA 0.413 4.520 4.120 -0.022 0.000 0.306 243 V C -0.362 175.750 176.094 0.029 0.000 1.084 243 V CA -0.494 61.906 62.300 0.167 0.000 0.905 243 V CB 2.027 33.864 31.823 0.024 0.000 1.010 243 V HN 0.529 nan 8.190 nan 0.000 0.424 244 M N 5.721 125.116 119.600 -0.341 0.000 2.072 244 M HA 0.594 5.061 4.480 -0.022 0.000 0.331 244 M C -1.587 174.644 176.300 -0.115 0.000 1.004 244 M CA -0.429 54.696 55.300 -0.291 0.000 0.952 244 M CB 0.902 33.128 32.600 -0.623 0.000 1.511 244 M HN 0.569 nan 8.290 nan 0.000 0.422 245 L N 5.742 126.988 121.223 0.039 0.000 2.276 245 L HA 0.576 4.903 4.340 -0.022 0.000 0.286 245 L C -0.887 176.127 176.870 0.239 0.000 1.061 245 L CA -0.722 54.188 54.840 0.117 0.000 0.807 245 L CB 1.382 43.487 42.059 0.077 0.000 1.177 245 L HN 0.449 nan 8.230 nan 0.000 0.429 246 V N 4.479 124.491 119.914 0.163 0.000 2.656 246 V HA 0.673 4.779 4.120 -0.022 0.000 0.307 246 V C -0.440 175.744 176.094 0.149 0.000 1.051 246 V CA -0.615 61.761 62.300 0.127 0.000 0.893 246 V CB 2.511 34.357 31.823 0.039 0.000 0.999 246 V HN 0.481 nan 8.190 nan 0.000 0.426 247 V N 2.646 122.637 119.914 0.128 0.000 3.147 247 V HA 0.801 4.908 4.120 -0.022 0.000 0.299 247 V C 0.122 176.235 176.094 0.031 0.000 1.302 247 V CA -0.009 62.358 62.300 0.113 0.000 1.015 247 V CB 2.567 34.526 31.823 0.227 0.000 1.086 247 V HN 1.018 nan 8.190 nan 0.000 0.437 248 G N 1.830 110.639 108.800 0.016 0.000 2.390 248 G HA2 0.412 4.359 3.960 -0.022 0.000 0.270 248 G HA3 0.412 4.359 3.960 -0.022 0.000 0.270 248 G C -0.446 174.455 174.900 0.001 0.000 1.211 248 G CA -0.107 44.987 45.100 -0.011 0.000 0.842 248 G HN 0.789 nan 8.290 nan 0.000 0.519 249 D N 1.197 121.587 120.400 -0.017 0.000 2.488 249 D HA 0.055 4.682 4.640 -0.022 0.000 0.238 249 D C 0.992 177.290 176.300 -0.003 0.000 1.138 249 D CA 0.560 54.556 54.000 -0.007 0.000 0.873 249 D CB 0.548 41.335 40.800 -0.022 0.000 1.183 249 D HN 0.378 nan 8.370 nan 0.000 0.458 250 Q N -0.768 119.035 119.800 0.005 0.000 2.406 250 Q HA -0.223 4.104 4.340 -0.022 0.000 0.236 250 Q C -0.367 175.625 176.000 -0.015 0.000 0.799 250 Q CA 1.272 57.073 55.803 -0.003 0.000 1.286 250 Q CB -2.375 26.359 28.738 -0.007 0.000 1.615 250 Q HN 0.556 nan 8.270 nan 0.000 0.621 251 A N 0.367 123.178 122.820 -0.015 0.000 2.271 251 A HA 0.550 4.857 4.320 -0.022 0.000 0.288 251 A C -1.139 176.393 177.584 -0.086 0.000 1.094 251 A CA -0.917 51.095 52.037 -0.043 0.000 0.828 251 A CB 0.282 19.263 19.000 -0.032 0.000 1.091 251 A HN -0.067 nan 8.150 nan 0.000 0.493 252 P HA -0.160 nan 4.420 nan 0.000 0.217 252 P C 0.556 177.631 177.300 -0.375 0.000 1.148 252 P CA 1.560 64.463 63.100 -0.328 0.000 0.828 252 P CB 0.013 31.393 31.700 -0.533 0.000 0.783 253 H N -1.743 117.329 119.070 0.003 0.000 2.549 253 H HA 0.138 4.681 4.556 -0.022 0.000 0.279 253 H C 1.712 177.066 175.328 0.043 0.000 1.018 253 H CA 0.082 56.146 56.048 0.027 0.000 1.175 253 H CB -0.004 29.770 29.762 0.021 0.000 1.485 253 H HN 0.336 nan 8.280 nan 0.000 0.543 254 E N 1.505 121.768 120.200 0.104 0.000 2.065 254 E HA -0.215 4.122 4.350 -0.022 0.000 0.201 254 E C 0.904 177.570 176.600 0.110 0.000 1.016 254 E CA 1.605 58.078 56.400 0.122 0.000 0.818 254 E CB 0.308 30.061 29.700 0.087 0.000 0.749 254 E HN 0.280 nan 8.360 nan 0.000 0.453 255 D N -0.140 120.302 120.400 0.070 0.000 2.123 255 D HA -0.142 4.485 4.640 -0.022 0.000 0.196 255 D C 1.792 178.115 176.300 0.037 0.000 0.992 255 D CA 1.515 55.542 54.000 0.045 0.000 0.833 255 D CB -0.410 40.405 40.800 0.025 0.000 0.954 255 D HN 0.326 nan 8.370 nan 0.000 0.455 256 A N 0.309 123.169 122.820 0.066 0.000 1.902 256 A HA -0.132 4.175 4.320 -0.022 0.000 0.217 256 A C 2.480 180.082 177.584 0.031 0.000 1.181 256 A CA 1.342 53.417 52.037 0.065 0.000 0.623 256 A CB -0.653 18.422 19.000 0.125 0.000 0.818 256 A HN 0.162 nan 8.150 nan 0.000 0.443 257 V N -0.450 119.485 119.914 0.034 0.000 2.379 257 V HA -0.191 3.915 4.120 -0.022 0.000 0.245 257 V C 2.541 178.458 176.094 -0.295 0.000 1.044 257 V CA 1.725 63.989 62.300 -0.060 0.000 1.036 257 V CB -0.839 31.017 31.823 0.055 0.000 0.664 257 V HN 0.349 nan 8.190 nan 0.000 0.453 258 V N 0.110 119.897 119.914 -0.212 0.000 2.282 258 V HA -0.332 3.775 4.120 -0.022 0.000 0.249 258 V C 2.496 178.468 176.094 -0.204 0.000 1.057 258 V CA 2.490 64.627 62.300 -0.271 0.000 1.032 258 V CB -0.578 31.239 31.823 -0.010 0.000 0.645 258 V HN 0.650 nan 8.190 nan 0.000 0.447 259 E N -0.953 119.187 120.200 -0.098 0.000 2.072 259 E HA -0.266 4.071 4.350 -0.022 0.000 0.191 259 E C 2.336 178.906 176.600 -0.051 0.000 0.985 259 E CA 1.620 57.988 56.400 -0.053 0.000 0.801 259 E CB -0.222 29.469 29.700 -0.015 0.000 0.750 259 E HN 0.647 nan 8.360 nan 0.000 0.452 260 C N 1.223 120.493 119.300 -0.050 0.000 2.398 260 C HA -0.176 4.271 4.460 -0.022 0.000 0.276 260 C C 2.632 177.556 174.990 -0.110 0.000 1.222 260 C CA 1.620 60.634 59.018 -0.008 0.000 1.746 260 C CB -1.475 26.274 27.740 0.015 0.000 2.039 260 C HN 0.538 nan 8.230 nan 0.000 0.470 261 N N 0.746 119.300 118.700 -0.244 0.000 2.137 261 N HA -0.145 4.582 4.740 -0.022 0.000 0.190 261 N C 1.840 177.262 175.510 -0.147 0.000 1.017 261 N CA 2.260 55.146 53.050 -0.272 0.000 0.859 261 N CB -0.219 37.958 38.487 -0.516 0.000 1.002 261 N HN 0.724 nan 8.380 nan 0.000 0.428 262 S N -1.451 114.184 115.700 -0.108 0.000 2.522 262 S HA 0.064 4.521 4.470 -0.022 0.000 0.227 262 S C 1.267 175.850 174.600 -0.028 0.000 0.986 262 S CA 0.391 58.559 58.200 -0.053 0.000 0.929 262 S CB 0.003 63.182 63.200 -0.035 0.000 0.769 262 S HN 0.206 nan 8.310 nan 0.000 0.529 263 K N 0.508 120.893 120.400 -0.025 0.000 2.355 263 K HA 0.413 4.720 4.320 -0.022 0.000 0.198 263 K C 0.322 176.898 176.600 -0.040 0.000 1.039 263 K CA -0.017 56.280 56.287 0.017 0.000 1.075 263 K CB 0.275 32.846 32.500 0.119 0.000 0.870 263 K HN 0.414 nan 8.250 nan 0.000 0.540 264 L N 1.204 122.356 121.223 -0.119 0.000 2.387 264 L HA 0.245 4.571 4.340 -0.022 0.000 0.266 264 L C 0.344 177.160 176.870 -0.090 0.000 1.059 264 L CA -0.994 53.742 54.840 -0.173 0.000 0.801 264 L CB 0.595 42.502 42.059 -0.254 0.000 1.223 264 L HN -0.075 nan 8.230 nan 0.000 0.456 265 D N 2.482 122.835 120.400 -0.079 0.000 2.363 265 D HA 0.030 4.656 4.640 -0.022 0.000 0.263 265 D C -1.515 174.772 176.300 -0.022 0.000 1.258 265 D CA -1.610 52.367 54.000 -0.038 0.000 0.907 265 D CB 1.064 41.846 40.800 -0.031 0.000 1.107 265 D HN 0.195 nan 8.370 nan 0.000 0.495 266 P HA -0.122 nan 4.420 nan 0.000 0.226 266 P C 1.015 178.327 177.300 0.019 0.000 1.153 266 P CA 0.963 64.067 63.100 0.007 0.000 0.777 266 P CB -0.038 31.668 31.700 0.009 0.000 0.794 267 T N -4.624 109.938 114.554 0.013 0.000 3.088 267 T HA 0.044 4.381 4.350 -0.022 0.000 0.259 267 T C 1.620 176.335 174.700 0.024 0.000 1.122 267 T CA 0.605 62.715 62.100 0.016 0.000 1.095 267 T CB -0.345 68.527 68.868 0.007 0.000 0.930 267 T HN -0.015 nan 8.240 nan 0.000 0.508 268 Q N 0.692 120.508 119.800 0.026 0.000 2.217 268 Q HA 0.269 4.596 4.340 -0.022 0.000 0.217 268 Q C -0.231 175.818 176.000 0.081 0.000 0.844 268 Q CA 0.307 56.136 55.803 0.043 0.000 0.957 268 Q CB 1.325 30.077 28.738 0.024 0.000 1.127 268 Q HN 0.458 nan 8.270 nan 0.000 0.503 269 T N 1.184 115.779 114.554 0.068 0.000 2.824 269 T HA 0.456 4.792 4.350 -0.022 0.000 0.282 269 T C -0.332 174.434 174.700 0.110 0.000 0.993 269 T CA -0.510 61.636 62.100 0.076 0.000 0.967 269 T CB 1.735 70.607 68.868 0.007 0.000 0.960 269 T HN 0.066 nan 8.240 nan 0.000 0.441 270 S N 2.204 117.992 115.700 0.147 0.000 2.532 270 S HA 0.818 5.274 4.470 -0.022 0.000 0.301 270 S C -1.176 173.550 174.600 0.210 0.000 1.083 270 S CA -0.902 57.398 58.200 0.165 0.000 1.025 270 S CB 1.505 64.812 63.200 0.178 0.000 1.056 270 S HN 0.515 nan 8.310 nan 0.000 0.494 271 F N 2.625 122.588 119.950 0.022 0.000 2.460 271 F HA 0.631 5.144 4.527 -0.023 0.000 0.341 271 F C -1.318 174.490 175.800 0.015 0.000 1.130 271 F CA -1.945 56.060 58.000 0.009 0.000 0.962 271 F CB 1.346 40.352 39.000 0.009 0.000 1.171 271 F HN 0.639 nan 8.300 nan 0.000 0.436 272 L N 7.414 128.584 121.223 -0.089 0.000 2.297 272 L HA 0.415 4.741 4.340 -0.022 0.000 0.277 272 L C -0.529 176.096 176.870 -0.408 0.000 1.040 272 L CA -0.128 54.577 54.840 -0.226 0.000 0.867 272 L CB 0.239 42.264 42.059 -0.057 0.000 1.244 272 L HN 0.605 nan 8.230 nan 0.000 0.433 273 K N 6.166 126.168 120.400 -0.663 0.000 2.268 273 K HA 0.401 4.708 4.320 -0.022 0.000 0.276 273 K C -0.969 175.484 176.600 -0.245 0.000 1.080 273 K CA -0.422 55.557 56.287 -0.513 0.000 0.910 273 K CB 0.579 32.687 32.500 -0.655 0.000 1.163 273 K HN 0.618 nan 8.250 nan 0.000 0.465 274 M N 3.663 123.176 119.600 -0.146 0.000 2.108 274 M HA 0.255 4.722 4.480 -0.022 0.000 0.354 274 M C 0.152 176.410 176.300 -0.069 0.000 1.229 274 M CA -0.504 54.739 55.300 -0.094 0.000 1.081 274 M CB 1.615 34.172 32.600 -0.072 0.000 1.606 274 M HN 0.571 nan 8.290 nan 0.000 0.467 275 A N 2.335 125.118 122.820 -0.060 0.000 2.425 275 A HA 0.252 4.559 4.320 -0.022 0.000 0.242 275 A C 0.639 178.201 177.584 -0.036 0.000 1.077 275 A CA -0.226 51.785 52.037 -0.042 0.000 0.781 275 A CB 0.117 19.095 19.000 -0.036 0.000 1.020 275 A HN 1.022 nan 8.150 nan 0.000 0.494 276 D N -0.000 120.382 120.400 -0.029 0.000 3.046 276 D HA -0.217 4.409 4.640 -0.022 0.000 0.210 276 D C 1.108 177.390 176.300 -0.030 0.000 1.124 276 D CA 1.741 55.725 54.000 -0.027 0.000 0.986 276 D CB -1.697 39.088 40.800 -0.025 0.000 1.118 276 D HN 0.888 nan 8.370 nan 0.000 0.416 277 S N -0.622 115.058 115.700 -0.033 0.000 2.483 277 S HA 0.405 4.862 4.470 -0.022 0.000 0.221 277 S C 1.433 176.017 174.600 -0.027 0.000 1.030 277 S CA 1.298 59.475 58.200 -0.038 0.000 0.925 277 S CB 0.971 64.141 63.200 -0.049 0.000 0.795 277 S HN 1.117 nan 8.310 nan 0.000 0.511 278 G N 0.887 109.676 108.800 -0.018 0.000 2.601 278 G HA2 -0.094 3.853 3.960 -0.022 0.000 0.252 278 G HA3 -0.094 3.853 3.960 -0.022 0.000 0.252 278 G C 0.792 175.680 174.900 -0.019 0.000 1.294 278 G CA -0.117 44.983 45.100 -0.000 0.000 0.912 278 G HN 1.135 nan 8.290 nan 0.000 0.574 279 G N -1.285 107.508 108.800 -0.011 0.000 2.443 279 G HA2 0.238 4.185 3.960 -0.022 0.000 0.219 279 G HA3 0.238 4.185 3.960 -0.022 0.000 0.219 279 G C 0.813 175.575 174.900 -0.230 0.000 1.131 279 G CA 1.720 46.743 45.100 -0.128 0.000 0.775 279 G HN 0.656 nan 8.290 nan 0.000 0.547 280 Q N -0.061 119.613 119.800 -0.210 0.000 2.907 280 Q HA 0.204 4.531 4.340 -0.022 0.000 0.262 280 Q C -2.087 173.826 176.000 -0.145 0.000 0.997 280 Q CA -1.669 53.982 55.803 -0.254 0.000 0.797 280 Q CB 2.113 30.606 28.738 -0.409 0.000 1.228 280 Q HN 0.173 nan 8.270 nan 0.000 0.466 281 P HA -0.226 nan 4.420 nan 0.000 0.218 281 P C 1.411 178.646 177.300 -0.108 0.000 1.148 281 P CA 1.331 64.377 63.100 -0.090 0.000 0.822 281 P CB 0.350 32.008 31.700 -0.069 0.000 0.784 282 Q N -0.279 119.453 119.800 -0.113 0.000 2.364 282 Q HA -0.081 4.246 4.340 -0.022 0.000 0.207 282 Q C 1.678 177.604 176.000 -0.124 0.000 0.970 282 Q CA 1.376 57.115 55.803 -0.107 0.000 0.888 282 Q CB -1.027 27.683 28.738 -0.048 0.000 0.951 282 Q HN 0.313 nan 8.270 nan 0.000 0.469 283 L N 0.878 122.022 121.223 -0.132 0.000 2.316 283 L HA 0.037 4.364 4.340 -0.022 0.000 0.207 283 L C 2.406 179.221 176.870 -0.093 0.000 1.070 283 L CA 1.399 56.172 54.840 -0.111 0.000 0.820 283 L CB -0.146 41.824 42.059 -0.148 0.000 0.992 283 L HN 0.313 nan 8.230 nan 0.000 0.466 284 T N -4.289 110.211 114.554 -0.091 0.000 3.037 284 T HA 0.052 4.389 4.350 -0.022 0.000 0.252 284 T C 1.087 175.731 174.700 -0.093 0.000 1.073 284 T CA 0.100 62.157 62.100 -0.072 0.000 1.091 284 T CB 0.286 69.125 68.868 -0.049 0.000 0.935 284 T HN 0.149 nan 8.240 nan 0.000 0.488 285 Q N 1.003 120.727 119.800 -0.126 0.000 2.563 285 Q HA 0.229 4.556 4.340 -0.022 0.000 0.367 285 Q C -2.197 173.656 176.000 -0.244 0.000 0.845 285 Q CA -1.416 54.297 55.803 -0.151 0.000 1.077 285 Q CB 1.732 30.406 28.738 -0.106 0.000 1.409 285 Q HN 0.386 nan 8.270 nan 0.000 0.396 286 P HA -0.174 nan 4.420 nan 0.000 0.218 286 P C 1.354 178.188 177.300 -0.776 0.000 1.148 286 P CA 1.478 64.221 63.100 -0.595 0.000 0.822 286 P CB 0.162 31.381 31.700 -0.802 0.000 0.784 287 G N 0.652 108.983 108.800 -0.781 0.000 2.421 287 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.216 287 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.216 287 G C 1.773 176.599 174.900 -0.123 0.000 1.171 287 G CA 0.935 45.815 45.100 -0.366 0.000 0.775 287 G HN 0.289 nan 8.290 nan 0.000 0.543 288 K N -0.448 119.885 120.400 -0.113 0.000 2.097 288 K HA 0.025 4.331 4.320 -0.022 0.000 0.205 288 K C 2.409 178.976 176.600 -0.055 0.000 1.050 288 K CA 0.848 57.106 56.287 -0.049 0.000 0.938 288 K CB -0.225 32.251 32.500 -0.041 0.000 0.718 288 K HN 0.237 nan 8.250 nan 0.000 0.442 289 L N 1.123 122.281 121.223 -0.109 0.000 2.083 289 L HA -0.123 4.204 4.340 -0.022 0.000 0.209 289 L C 1.920 178.753 176.870 -0.063 0.000 1.083 289 L CA 1.911 56.697 54.840 -0.090 0.000 0.752 289 L CB -0.736 41.244 42.059 -0.131 0.000 0.899 289 L HN 0.135 nan 8.230 nan 0.000 0.433 290 T N -0.859 113.635 114.554 -0.101 0.000 2.821 290 T HA -0.187 4.150 4.350 -0.022 0.000 0.267 290 T C 1.773 176.483 174.700 0.016 0.000 1.046 290 T CA 1.534 63.624 62.100 -0.017 0.000 1.139 290 T CB -0.102 68.787 68.868 0.034 0.000 0.871 290 T HN 0.442 nan 8.240 nan 0.000 0.454 291 E N 0.542 120.718 120.200 -0.040 0.000 2.072 291 E HA -0.079 4.258 4.350 -0.022 0.000 0.191 291 E C 2.463 178.893 176.600 -0.282 0.000 0.985 291 E CA 0.861 57.153 56.400 -0.180 0.000 0.801 291 E CB -0.136 29.526 29.700 -0.063 0.000 0.750 291 E HN 0.458 nan 8.360 nan 0.000 0.452 292 A N 0.795 123.604 122.820 -0.019 0.000 1.877 292 A HA -0.207 4.100 4.320 -0.022 0.000 0.216 292 A C 1.970 179.649 177.584 0.159 0.000 1.186 292 A CA 1.269 53.372 52.037 0.110 0.000 0.620 292 A CB -0.889 18.176 19.000 0.109 0.000 0.822 292 A HN 0.436 nan 8.150 nan 0.000 0.443 293 F N 0.868 120.805 119.950 -0.022 0.000 2.091 293 F HA -0.214 4.306 4.527 -0.011 0.000 0.299 293 F C 2.215 178.052 175.800 0.062 0.000 1.103 293 F CA 2.212 60.238 58.000 0.043 0.000 1.228 293 F CB -0.353 38.620 39.000 -0.044 0.000 0.984 293 F HN 0.272 nan 8.300 nan 0.000 0.477 294 K N -0.790 119.554 120.400 -0.094 0.000 2.034 294 K HA -0.274 4.032 4.320 -0.022 0.000 0.214 294 K C 2.122 178.621 176.600 -0.169 0.000 1.051 294 K CA 2.365 58.513 56.287 -0.232 0.000 0.931 294 K CB -0.626 31.655 32.500 -0.365 0.000 0.715 294 K HN 0.325 nan 8.250 nan 0.000 0.446 295 Y N -0.515 119.822 120.300 0.061 0.000 2.373 295 Y HA -0.099 4.434 4.550 -0.029 0.000 0.293 295 Y C 2.051 177.997 175.900 0.077 0.000 1.129 295 Y CA 0.553 58.688 58.100 0.058 0.000 1.226 295 Y CB -0.755 37.748 38.460 0.070 0.000 1.000 295 Y HN 0.146 nan 8.280 nan 0.000 0.549 296 F N 0.538 120.527 119.950 0.066 0.000 2.095 296 F HA -0.211 4.310 4.527 -0.011 0.000 0.298 296 F C 1.888 177.661 175.800 -0.045 0.000 1.104 296 F CA 1.450 59.461 58.000 0.018 0.000 1.232 296 F CB -0.698 38.315 39.000 0.021 0.000 0.987 296 F HN -0.039 nan 8.300 nan 0.000 0.475 297 L N -0.106 120.960 121.223 -0.261 0.000 2.046 297 L HA -0.255 4.072 4.340 -0.022 0.000 0.208 297 L C 2.549 179.357 176.870 -0.104 0.000 1.077 297 L CA 1.563 56.235 54.840 -0.280 0.000 0.747 297 L CB -0.868 41.035 42.059 -0.261 0.000 0.896 297 L HN 0.253 nan 8.230 nan 0.000 0.432 298 Q N -0.284 119.495 119.800 -0.034 0.000 2.050 298 Q HA -0.164 4.163 4.340 -0.022 0.000 0.202 298 Q C 2.333 178.310 176.000 -0.039 0.000 0.980 298 Q CA 1.522 57.332 55.803 0.011 0.000 0.840 298 Q CB -0.507 28.285 28.738 0.090 0.000 0.898 298 Q HN 0.613 nan 8.270 nan 0.000 0.424 299 G N 0.840 109.612 108.800 -0.048 0.000 2.450 299 G HA2 -0.250 3.697 3.960 -0.022 0.000 0.220 299 G HA3 -0.250 3.697 3.960 -0.022 0.000 0.220 299 G C 1.366 176.171 174.900 -0.159 0.000 1.130 299 G CA 0.688 45.742 45.100 -0.077 0.000 0.760 299 G HN 0.206 nan 8.290 nan 0.000 0.557 300 M N -0.098 119.342 119.600 -0.267 0.000 2.460 300 M HA 0.132 4.599 4.480 -0.022 0.000 0.263 300 M C 1.928 178.072 176.300 -0.260 0.000 1.071 300 M CA 1.135 56.272 55.300 -0.272 0.000 1.096 300 M CB 0.199 32.622 32.600 -0.294 0.000 1.408 300 M HN 0.433 nan 8.290 nan 0.000 0.463 301 G N -0.617 108.046 108.800 -0.228 0.000 2.154 301 G HA2 -0.217 3.730 3.960 -0.022 0.000 0.186 301 G HA3 -0.217 3.730 3.960 -0.022 0.000 0.186 301 G C -0.543 174.146 174.900 -0.352 0.000 1.000 301 G CA -0.686 44.244 45.100 -0.284 0.000 0.664 301 G HN 0.365 nan 8.290 nan 0.000 0.513 302 Y N 0.897 121.156 120.300 -0.069 0.000 2.341 302 Y HA 0.697 5.240 4.550 -0.011 0.000 0.337 302 Y C 0.951 176.830 175.900 -0.035 0.000 1.014 302 Y CA -1.271 56.801 58.100 -0.047 0.000 1.111 302 Y CB 1.111 39.564 38.460 -0.011 0.000 1.194 302 Y HN 0.060 nan 8.280 nan 0.000 0.462 303 M N 3.257 122.941 119.600 0.140 0.000 2.252 303 M HA 0.383 4.850 4.480 -0.022 0.000 0.348 303 M C 0.125 176.475 176.300 0.084 0.000 1.334 303 M CA 0.437 55.784 55.300 0.078 0.000 1.071 303 M CB -0.291 32.337 32.600 0.047 0.000 1.763 303 M HN 0.839 nan 8.290 nan 0.000 0.452 304 A N 0.000 122.862 122.820 0.070 0.000 2.254 304 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 304 A CA 0.000 52.078 52.037 0.067 0.000 0.836 304 A CB 0.000 19.026 19.000 0.044 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486