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 3hxf_1_A DATA FIRST_RESID 16 DATA SEQUENCE AKRLEREQKL KLYQSATQAV FQKRQAGELD ESVLELTSQI LGANPDFATL DATA SEQUENCE WNCRREVLQH LETEKSPEES AALVKAELGF LESCLRVNPK SYGTWHHRCW DATA SEQUENCE LLSRLPEPNW ARELELCARF LEADERNFHC WDYRRFVAAQ AAVAPAEELA DATA SEQUENCE FTDSLITRNF SNYSSWHYRS CLLPQLHPQP XXXXXXRLPE NVLLKELELV DATA SEQUENCE QNAFFTDPND QSAWFYHRWL LGAGSGRCEL SVEKSTVLQS ELESCKELQE DATA SEQUENCE LEPENKWCLL TIILLMRALD PLLYEKETLQ YFSTLKAVDP MRAAYLDDLR DATA SEQUENCE SKFLLENSVL KMEYA 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.584 177.584 -0.000 0.000 1.274 16 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 16 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 17 K N 0.005 120.406 120.400 0.001 0.000 1.977 17 K HA -0.000 4.178 4.320 -0.236 0.000 0.218 17 K C 2.042 178.642 176.600 0.001 0.000 1.051 17 K CA 3.139 59.427 56.287 0.001 0.000 0.953 17 K CB -1.562 30.939 32.500 0.002 0.000 0.727 17 K HN 1.532 nan 8.250 nan 0.000 0.445 18 R N 0.216 120.717 120.500 0.001 0.000 2.752 18 R HA 0.672 4.870 4.340 -0.236 0.000 0.279 18 R C 1.735 178.035 176.300 0.000 0.000 1.212 18 R CA 0.965 57.066 56.100 0.001 0.000 1.169 18 R CB -1.480 28.820 30.300 0.001 0.000 1.286 18 R HN 1.032 nan 8.270 nan 0.000 0.564 19 L N -2.780 118.443 121.223 -0.000 0.000 2.678 19 L HA 0.587 4.786 4.340 -0.236 0.000 0.187 19 L C 2.264 179.133 176.870 -0.001 0.000 1.073 19 L CA 1.029 55.868 54.840 -0.001 0.000 0.883 19 L CB -0.824 41.235 42.059 -0.001 0.000 1.501 19 L HN 0.476 nan 8.230 nan 0.000 0.488 20 E N 0.864 121.063 120.200 -0.001 0.000 2.338 20 E HA -0.071 4.138 4.350 -0.236 0.000 0.197 20 E C 2.351 178.951 176.600 -0.001 0.000 1.007 20 E CA 2.682 59.081 56.400 -0.001 0.000 0.849 20 E CB -1.220 28.479 29.700 -0.002 0.000 0.774 20 E HN 1.032 nan 8.360 nan 0.000 0.506 21 R N -0.027 120.473 120.500 -0.000 0.000 2.115 21 R HA -0.151 4.047 4.340 -0.236 0.000 0.239 21 R C 2.622 178.922 176.300 -0.000 0.000 1.133 21 R CA 3.145 59.245 56.100 -0.000 0.000 0.935 21 R CB -1.861 28.439 30.300 0.000 0.000 0.853 21 R HN 0.856 nan 8.270 nan 0.000 0.433 22 E N -0.447 119.753 120.200 -0.000 0.000 2.268 22 E HA -0.052 4.156 4.350 -0.236 0.000 0.195 22 E C 2.405 179.005 176.600 -0.001 0.000 0.995 22 E CA 1.880 58.280 56.400 -0.000 0.000 0.836 22 E CB -1.099 28.601 29.700 -0.000 0.000 0.763 22 E HN 0.944 nan 8.360 nan 0.000 0.491 23 Q N -0.121 119.678 119.800 -0.002 0.000 2.016 23 Q HA -0.029 4.169 4.340 -0.236 0.000 0.200 23 Q C 2.692 178.690 176.000 -0.003 0.000 0.978 23 Q CA 3.024 58.826 55.803 -0.003 0.000 0.833 23 Q CB -1.323 27.413 28.738 -0.004 0.000 0.895 23 Q HN 0.850 nan 8.270 nan 0.000 0.427 24 K N 0.150 120.549 120.400 -0.003 0.000 2.032 24 K HA 0.174 4.352 4.320 -0.236 0.000 0.209 24 K C 2.664 179.264 176.600 -0.000 0.000 1.048 24 K CA 2.754 59.039 56.287 -0.002 0.000 0.927 24 K CB -1.948 30.552 32.500 -0.001 0.000 0.712 24 K HN 1.237 nan 8.250 nan 0.000 0.441 25 L N 0.735 121.959 121.223 0.001 0.000 2.012 25 L HA -0.007 4.191 4.340 -0.236 0.000 0.210 25 L C 3.054 179.927 176.870 0.006 0.000 1.073 25 L CA 3.674 58.516 54.840 0.004 0.000 0.748 25 L CB -2.254 39.806 42.059 0.003 0.000 0.891 25 L HN 0.748 nan 8.230 nan 0.000 0.431 26 K N -0.480 119.922 120.400 0.003 0.000 2.097 26 K HA 0.237 4.415 4.320 -0.236 0.000 0.205 26 K C 2.519 179.119 176.600 -0.000 0.000 1.050 26 K CA 2.680 58.968 56.287 0.003 0.000 0.938 26 K CB -1.818 30.682 32.500 0.000 0.000 0.718 26 K HN 1.391 nan 8.250 nan 0.000 0.442 27 L N -0.151 121.070 121.223 -0.004 0.000 2.046 27 L HA 0.045 4.243 4.340 -0.236 0.000 0.208 27 L C 3.001 179.863 176.870 -0.012 0.000 1.077 27 L CA 2.926 57.760 54.840 -0.011 0.000 0.747 27 L CB -2.365 39.686 42.059 -0.014 0.000 0.896 27 L HN 0.816 nan 8.230 nan 0.000 0.432 28 Y N -1.205 119.094 120.300 -0.002 0.000 2.114 28 Y HA -0.046 4.362 4.550 -0.236 0.000 0.284 28 Y C 2.922 178.835 175.900 0.022 0.000 1.143 28 Y CA 3.539 61.644 58.100 0.009 0.000 1.135 28 Y CB -1.380 37.095 38.460 0.024 0.000 0.980 28 Y HN 0.675 nan 8.280 nan 0.000 0.499 29 Q N 0.734 120.550 119.800 0.027 0.000 2.061 29 Q HA -0.264 3.935 4.340 -0.236 0.000 0.204 29 Q C 2.532 178.551 176.000 0.033 0.000 0.984 29 Q CA 3.361 59.188 55.803 0.041 0.000 0.846 29 Q CB -1.655 27.101 28.738 0.031 0.000 0.902 29 Q HN 1.198 nan 8.270 nan 0.000 0.421 30 S N 0.053 115.760 115.700 0.011 0.000 2.368 30 S HA 0.168 4.496 4.470 -0.236 0.000 0.224 30 S C 2.415 177.003 174.600 -0.021 0.000 1.029 30 S CA 1.417 59.617 58.200 -0.000 0.000 0.988 30 S CB -0.538 62.657 63.200 -0.007 0.000 0.838 30 S HN 1.043 nan 8.310 nan 0.000 0.462 31 A N 1.968 124.764 122.820 -0.040 0.000 1.873 31 A HA -0.022 4.157 4.320 -0.236 0.000 0.215 31 A C 2.434 179.942 177.584 -0.127 0.000 1.186 31 A CA 2.050 54.038 52.037 -0.083 0.000 0.616 31 A CB -1.723 17.220 19.000 -0.095 0.000 0.823 31 A HN 0.523 nan 8.150 nan 0.000 0.442 32 T N -0.086 114.407 114.554 -0.102 0.000 2.635 32 T HA -0.238 3.971 4.350 -0.236 0.000 0.267 32 T C 2.050 176.680 174.700 -0.117 0.000 1.040 32 T CA 1.736 63.737 62.100 -0.165 0.000 1.156 32 T CB -0.364 68.545 68.868 0.069 0.000 0.863 32 T HN 0.563 nan 8.240 nan 0.000 0.430 33 Q N 0.295 120.125 119.800 0.050 0.000 2.028 33 Q HA -0.275 3.924 4.340 -0.236 0.000 0.213 33 Q C 2.671 178.695 176.000 0.040 0.000 1.017 33 Q CA 2.019 57.880 55.803 0.096 0.000 0.875 33 Q CB -0.445 28.328 28.738 0.058 0.000 0.962 33 Q HN 0.599 nan 8.270 nan 0.000 0.413 34 A N -0.151 122.650 122.820 -0.031 0.000 1.933 34 A HA -0.146 4.033 4.320 -0.236 0.000 0.218 34 A C 2.275 179.803 177.584 -0.094 0.000 1.175 34 A CA 1.545 53.551 52.037 -0.052 0.000 0.628 34 A CB -0.672 18.288 19.000 -0.067 0.000 0.814 34 A HN 0.271 nan 8.150 nan 0.000 0.444 35 V N -1.123 118.671 119.914 -0.201 0.000 2.343 35 V HA -0.240 3.739 4.120 -0.236 0.000 0.247 35 V C 2.324 178.295 176.094 -0.205 0.000 1.051 35 V CA 2.079 64.202 62.300 -0.295 0.000 1.036 35 V CB -0.932 30.582 31.823 -0.516 0.000 0.654 35 V HN 0.555 nan 8.190 nan 0.000 0.451 36 F N 0.921 120.833 119.950 -0.063 0.000 2.146 36 F HA -0.129 4.257 4.527 -0.236 0.000 0.298 36 F C 2.833 178.610 175.800 -0.037 0.000 1.096 36 F CA 1.355 59.329 58.000 -0.043 0.000 1.275 36 F CB -1.426 37.565 39.000 -0.016 0.000 1.008 36 F HN 0.250 nan 8.300 nan 0.000 0.480 37 Q N 0.867 120.747 119.800 0.132 0.000 2.030 37 Q HA -0.232 3.966 4.340 -0.236 0.000 0.204 37 Q C 2.180 178.195 176.000 0.024 0.000 0.986 37 Q CA 2.120 57.960 55.803 0.061 0.000 0.843 37 Q CB -1.140 27.619 28.738 0.035 0.000 0.904 37 Q HN 0.445 nan 8.270 nan 0.000 0.420 38 K N -0.456 119.940 120.400 -0.006 0.000 2.103 38 K HA -0.159 4.020 4.320 -0.236 0.000 0.207 38 K C 2.444 179.028 176.600 -0.027 0.000 1.048 38 K CA 1.341 57.610 56.287 -0.031 0.000 0.930 38 K CB -0.132 32.331 32.500 -0.062 0.000 0.716 38 K HN 0.460 nan 8.250 nan 0.000 0.444 39 R N 0.949 121.445 120.500 -0.006 0.000 2.062 39 R HA -0.203 3.996 4.340 -0.236 0.000 0.231 39 R C 2.713 179.021 176.300 0.014 0.000 1.136 39 R CA 1.956 58.060 56.100 0.005 0.000 0.948 39 R CB -0.325 30.011 30.300 0.061 0.000 0.845 39 R HN 0.229 nan 8.270 nan 0.000 0.430 40 Q N 0.102 119.924 119.800 0.037 0.000 2.135 40 Q HA -0.087 4.112 4.340 -0.236 0.000 0.204 40 Q C 1.982 177.984 176.000 0.003 0.000 0.981 40 Q CA 1.839 57.655 55.803 0.021 0.000 0.856 40 Q CB -0.851 27.903 28.738 0.027 0.000 0.902 40 Q HN 0.643 nan 8.270 nan 0.000 0.425 41 A N -0.704 122.115 122.820 -0.002 0.000 2.216 41 A HA 0.403 4.581 4.320 -0.236 0.000 0.214 41 A C 2.241 179.808 177.584 -0.028 0.000 1.160 41 A CA 1.268 53.297 52.037 -0.013 0.000 0.725 41 A CB -0.741 18.249 19.000 -0.015 0.000 0.784 41 A HN 1.857 nan 8.150 nan 0.000 0.472 42 G N -0.530 108.248 108.800 -0.038 0.000 2.153 42 G HA2 -0.279 3.539 3.960 -0.236 0.000 0.252 42 G HA3 -0.279 3.539 3.960 -0.236 0.000 0.252 42 G C -0.108 174.726 174.900 -0.109 0.000 0.994 42 G CA 0.419 45.478 45.100 -0.069 0.000 0.698 42 G HN 0.706 nan 8.290 nan 0.000 0.521 43 E N 0.264 120.411 120.200 -0.087 0.000 1.802 43 E HA 0.370 4.579 4.350 -0.236 0.000 0.265 43 E C 0.564 177.090 176.600 -0.123 0.000 1.168 43 E CA -0.358 55.985 56.400 -0.096 0.000 1.033 43 E CB 0.183 29.846 29.700 -0.061 0.000 1.095 43 E HN 0.426 nan 8.360 nan 0.000 0.436 44 L N 4.252 125.349 121.223 -0.210 0.000 2.384 44 L HA 0.110 4.309 4.340 -0.236 0.000 0.258 44 L C 0.003 176.820 176.870 -0.088 0.000 1.266 44 L CA -0.164 54.554 54.840 -0.203 0.000 1.162 44 L CB -0.903 40.907 42.059 -0.416 0.000 1.375 44 L HN 0.443 nan 8.230 nan 0.000 0.420 45 D N -0.856 119.512 120.400 -0.053 0.000 2.714 45 D HA 0.363 4.861 4.640 -0.236 0.000 0.278 45 D C 0.971 177.251 176.300 -0.033 0.000 1.102 45 D CA -0.056 53.936 54.000 -0.013 0.000 1.108 45 D CB 0.768 41.560 40.800 -0.012 0.000 1.444 45 D HN -0.046 nan 8.370 nan 0.000 0.568 46 E N -0.504 119.680 120.200 -0.027 0.000 2.204 46 E HA -0.139 4.070 4.350 -0.236 0.000 0.195 46 E C 1.782 178.336 176.600 -0.077 0.000 0.990 46 E CA 1.847 58.217 56.400 -0.050 0.000 0.821 46 E CB -1.156 28.522 29.700 -0.037 0.000 0.750 46 E HN 0.523 nan 8.360 nan 0.000 0.477 47 S N 0.016 115.674 115.700 -0.070 0.000 2.383 47 S HA -0.149 4.180 4.470 -0.236 0.000 0.229 47 S C 2.218 176.747 174.600 -0.117 0.000 1.030 47 S CA 1.389 59.538 58.200 -0.085 0.000 1.002 47 S CB -0.454 62.705 63.200 -0.069 0.000 0.829 47 S HN 0.410 nan 8.310 nan 0.000 0.467 48 V N 1.376 121.217 119.914 -0.121 0.000 2.427 48 V HA -0.060 3.918 4.120 -0.236 0.000 0.248 48 V C 2.533 178.506 176.094 -0.201 0.000 1.051 48 V CA 1.299 63.502 62.300 -0.161 0.000 1.048 48 V CB -0.821 30.915 31.823 -0.145 0.000 0.666 48 V HN 0.354 nan 8.190 nan 0.000 0.456 49 L N 0.114 121.229 121.223 -0.180 0.000 2.046 49 L HA -0.130 4.069 4.340 -0.236 0.000 0.208 49 L C 2.500 179.201 176.870 -0.283 0.000 1.077 49 L CA 1.963 56.660 54.840 -0.237 0.000 0.747 49 L CB -1.107 40.844 42.059 -0.180 0.000 0.896 49 L HN 0.434 nan 8.230 nan 0.000 0.432 50 E N -0.053 120.022 120.200 -0.209 0.000 2.038 50 E HA -0.210 3.998 4.350 -0.236 0.000 0.195 50 E C 2.249 178.727 176.600 -0.204 0.000 1.000 50 E CA 1.557 57.841 56.400 -0.193 0.000 0.803 50 E CB -0.460 29.160 29.700 -0.132 0.000 0.750 50 E HN 0.418 nan 8.360 nan 0.000 0.448 51 L N 0.395 121.501 121.223 -0.195 0.000 2.042 51 L HA -0.194 4.005 4.340 -0.236 0.000 0.210 51 L C 2.679 179.397 176.870 -0.252 0.000 1.076 51 L CA 1.963 56.683 54.840 -0.201 0.000 0.749 51 L CB -0.946 40.994 42.059 -0.199 0.000 0.893 51 L HN 0.380 nan 8.230 nan 0.000 0.432 52 T N -3.764 110.601 114.554 -0.316 0.000 2.904 52 T HA -0.134 4.075 4.350 -0.236 0.000 0.267 52 T C 2.045 176.533 174.700 -0.354 0.000 1.059 52 T CA 1.007 62.875 62.100 -0.386 0.000 1.137 52 T CB -0.468 68.126 68.868 -0.456 0.000 0.879 52 T HN 0.449 nan 8.240 nan 0.000 0.467 53 S N 1.931 117.396 115.700 -0.392 0.000 2.382 53 S HA -0.241 4.087 4.470 -0.236 0.000 0.228 53 S C 2.209 176.761 174.600 -0.080 0.000 1.027 53 S CA 1.089 59.072 58.200 -0.363 0.000 0.991 53 S CB -0.749 62.152 63.200 -0.498 0.000 0.823 53 S HN 0.633 nan 8.310 nan 0.000 0.469 54 Q N 0.672 120.395 119.800 -0.128 0.000 2.096 54 Q HA 0.007 4.206 4.340 -0.236 0.000 0.204 54 Q C 2.204 178.161 176.000 -0.071 0.000 0.982 54 Q CA 1.955 57.710 55.803 -0.081 0.000 0.850 54 Q CB -0.385 28.295 28.738 -0.096 0.000 0.901 54 Q HN 0.676 nan 8.270 nan 0.000 0.422 55 I N -0.435 120.062 120.570 -0.122 0.000 2.494 55 I HA -0.164 3.864 4.170 -0.236 0.000 0.250 55 I C 1.860 177.913 176.117 -0.106 0.000 1.112 55 I CA 0.556 61.793 61.300 -0.106 0.000 1.438 55 I CB 0.031 37.934 38.000 -0.163 0.000 1.111 55 I HN 0.122 nan 8.210 nan 0.000 0.431 56 L N 0.616 121.725 121.223 -0.190 0.000 2.291 56 L HA -0.010 4.188 4.340 -0.236 0.000 0.214 56 L C 2.563 179.367 176.870 -0.110 0.000 1.120 56 L CA 1.040 55.717 54.840 -0.272 0.000 0.799 56 L CB -0.762 40.914 42.059 -0.639 0.000 0.925 56 L HN 0.297 nan 8.230 nan 0.000 0.446 57 G N -0.375 108.410 108.800 -0.025 0.000 2.432 57 G HA2 -0.207 3.612 3.960 -0.236 0.000 0.219 57 G HA3 -0.207 3.612 3.960 -0.236 0.000 0.219 57 G C 1.672 176.562 174.900 -0.016 0.000 1.135 57 G CA 0.814 45.903 45.100 -0.019 0.000 0.767 57 G HN 0.460 nan 8.290 nan 0.000 0.550 58 A N -0.464 122.351 122.820 -0.009 0.000 1.984 58 A HA 0.221 4.400 4.320 -0.236 0.000 0.214 58 A C 1.249 178.843 177.584 0.016 0.000 1.173 58 A CA 0.652 52.691 52.037 0.003 0.000 0.673 58 A CB 0.007 19.010 19.000 0.005 0.000 0.830 58 A HN 0.401 nan 8.150 nan 0.000 0.453 59 N N -0.212 118.502 118.700 0.023 0.000 2.725 59 N HA 0.182 4.780 4.740 -0.236 0.000 0.248 59 N C -2.481 173.075 175.510 0.077 0.000 1.402 59 N CA -1.288 51.797 53.050 0.059 0.000 0.766 59 N CB 1.324 39.865 38.487 0.091 0.000 1.223 59 N HN 0.002 nan 8.380 nan 0.000 0.515 60 P HA 0.009 nan 4.420 nan 0.000 0.237 60 P C -0.045 177.482 177.300 0.379 0.000 1.178 60 P CA 0.776 64.009 63.100 0.221 0.000 0.766 60 P CB 0.387 32.224 31.700 0.227 0.000 0.876 61 D N -0.901 119.652 120.400 0.256 0.000 2.340 61 D HA 0.014 4.513 4.640 -0.236 0.000 0.220 61 D C 0.327 176.804 176.300 0.296 0.000 1.039 61 D CA -0.105 54.058 54.000 0.272 0.000 0.866 61 D CB -0.537 40.373 40.800 0.183 0.000 0.913 61 D HN 0.275 nan 8.370 nan 0.000 0.523 62 F N 1.601 121.596 119.950 0.074 0.000 2.662 62 F HA 0.169 4.555 4.527 -0.236 0.000 0.343 62 F C 1.563 177.399 175.800 0.059 0.000 1.302 62 F CA -0.892 57.123 58.000 0.025 0.000 1.142 62 F CB 0.510 39.469 39.000 -0.068 0.000 1.524 62 F HN -0.077 nan 8.300 nan 0.000 0.668 63 A N 2.674 125.767 122.820 0.454 0.000 1.972 63 A HA -0.156 4.022 4.320 -0.236 0.000 0.219 63 A C 2.147 179.885 177.584 0.257 0.000 1.169 63 A CA 2.067 54.331 52.037 0.379 0.000 0.635 63 A CB -0.727 18.439 19.000 0.276 0.000 0.810 63 A HN 0.632 nan 8.150 nan 0.000 0.446 64 T N 0.459 115.178 114.554 0.274 0.000 2.833 64 T HA -0.080 4.128 4.350 -0.236 0.000 0.269 64 T C 1.695 176.336 174.700 -0.099 0.000 1.054 64 T CA 1.405 63.595 62.100 0.150 0.000 1.135 64 T CB -0.326 68.745 68.868 0.339 0.000 0.869 64 T HN 0.407 nan 8.240 nan 0.000 0.466 65 L N -1.290 119.688 121.223 -0.408 0.000 2.156 65 L HA 0.013 4.211 4.340 -0.236 0.000 0.208 65 L C 2.340 178.968 176.870 -0.403 0.000 1.095 65 L CA 1.056 55.539 54.840 -0.595 0.000 0.770 65 L CB -0.481 40.997 42.059 -0.968 0.000 0.914 65 L HN 0.390 nan 8.230 nan 0.000 0.439 66 W N 0.733 121.887 121.300 -0.243 0.000 2.358 66 W HA -0.179 4.339 4.660 -0.236 0.000 0.303 66 W C 2.503 178.860 176.519 -0.271 0.000 1.208 66 W CA 0.427 57.596 57.345 -0.293 0.000 1.274 66 W CB -0.374 28.963 29.460 -0.205 0.000 1.138 66 W HN 0.199 nan 8.180 nan 0.000 0.515 67 N N -0.006 118.731 118.700 0.061 0.000 2.069 67 N HA -0.181 4.418 4.740 -0.236 0.000 0.191 67 N C 1.513 176.984 175.510 -0.064 0.000 1.031 67 N CA 1.875 54.915 53.050 -0.017 0.000 0.852 67 N CB -1.256 37.247 38.487 0.028 0.000 1.018 67 N HN 0.136 nan 8.380 nan 0.000 0.423 68 C N 0.998 120.242 119.300 -0.093 0.000 2.413 68 C HA -0.062 4.256 4.460 -0.236 0.000 0.276 68 C C 2.643 177.567 174.990 -0.111 0.000 1.236 68 C CA 0.438 59.385 59.018 -0.118 0.000 1.735 68 C CB -0.954 26.663 27.740 -0.204 0.000 2.031 68 C HN 0.485 nan 8.230 nan 0.000 0.474 69 R N 0.361 120.781 120.500 -0.133 0.000 2.081 69 R HA -0.099 4.100 4.340 -0.236 0.000 0.235 69 R C 2.463 178.766 176.300 0.005 0.000 1.131 69 R CA 1.240 57.293 56.100 -0.078 0.000 0.960 69 R CB -0.321 29.924 30.300 -0.091 0.000 0.856 69 R HN 0.611 nan 8.270 nan 0.000 0.436 70 R N 0.781 121.232 120.500 -0.082 0.000 2.081 70 R HA -0.145 4.053 4.340 -0.236 0.000 0.235 70 R C 2.149 178.451 176.300 0.003 0.000 1.131 70 R CA 1.530 57.488 56.100 -0.237 0.000 0.960 70 R CB -0.227 29.624 30.300 -0.748 0.000 0.856 70 R HN 0.381 nan 8.270 nan 0.000 0.436 71 E N 0.230 120.428 120.200 -0.003 0.000 2.085 71 E HA -0.168 4.041 4.350 -0.236 0.000 0.194 71 E C 2.070 178.725 176.600 0.091 0.000 0.994 71 E CA 1.403 57.836 56.400 0.054 0.000 0.801 71 E CB -0.021 29.688 29.700 0.016 0.000 0.743 71 E HN 0.100 nan 8.360 nan 0.000 0.453 72 V N 1.292 121.240 119.914 0.057 0.000 2.307 72 V HA -0.252 3.727 4.120 -0.236 0.000 0.245 72 V C 2.287 178.469 176.094 0.147 0.000 1.045 72 V CA 1.506 63.850 62.300 0.074 0.000 1.024 72 V CB -0.413 31.417 31.823 0.012 0.000 0.651 72 V HN 0.246 nan 8.190 nan 0.000 0.449 73 L N -0.672 120.652 121.223 0.169 0.000 2.046 73 L HA -0.232 3.966 4.340 -0.236 0.000 0.208 73 L C 2.682 179.685 176.870 0.223 0.000 1.077 73 L CA 1.626 56.595 54.840 0.214 0.000 0.747 73 L CB -0.675 41.577 42.059 0.321 0.000 0.896 73 L HN 0.348 nan 8.230 nan 0.000 0.432 74 Q N -0.853 119.110 119.800 0.271 0.000 2.096 74 Q HA -0.298 3.900 4.340 -0.236 0.000 0.204 74 Q C 2.172 178.272 176.000 0.165 0.000 0.982 74 Q CA 2.157 58.099 55.803 0.232 0.000 0.850 74 Q CB -0.269 28.624 28.738 0.258 0.000 0.901 74 Q HN 0.548 nan 8.270 nan 0.000 0.422 75 H N 0.242 119.363 119.070 0.085 0.000 2.357 75 H HA -0.030 4.385 4.556 -0.236 0.000 0.301 75 H C 1.825 177.180 175.328 0.044 0.000 1.082 75 H CA 1.283 57.364 56.048 0.055 0.000 1.342 75 H CB -0.037 29.750 29.762 0.041 0.000 1.389 75 H HN 0.109 nan 8.280 nan 0.000 0.511 76 L N 0.152 121.415 121.223 0.066 0.000 2.056 76 L HA -0.128 4.070 4.340 -0.236 0.000 0.207 76 L C 2.567 179.414 176.870 -0.037 0.000 1.078 76 L CA 1.562 56.403 54.840 0.002 0.000 0.749 76 L CB -0.512 41.590 42.059 0.072 0.000 0.901 76 L HN 0.399 nan 8.230 nan 0.000 0.433 77 E N 0.778 120.978 120.200 0.000 0.000 2.147 77 E HA -0.288 3.921 4.350 -0.236 0.000 0.199 77 E C 1.942 178.515 176.600 -0.045 0.000 1.005 77 E CA 2.565 58.959 56.400 -0.010 0.000 0.810 77 E CB -0.266 29.443 29.700 0.015 0.000 0.736 77 E HN 0.547 nan 8.360 nan 0.000 0.460 78 T N -3.318 111.186 114.554 -0.085 0.000 2.904 78 T HA 0.005 4.213 4.350 -0.236 0.000 0.267 78 T C 1.706 176.340 174.700 -0.111 0.000 1.059 78 T CA 1.416 63.458 62.100 -0.097 0.000 1.137 78 T CB -0.400 68.391 68.868 -0.128 0.000 0.879 78 T HN 0.300 nan 8.240 nan 0.000 0.467 79 E N 0.720 120.828 120.200 -0.153 0.000 2.496 79 E HA 0.423 4.631 4.350 -0.236 0.000 0.202 79 E C 0.271 176.833 176.600 -0.065 0.000 1.021 79 E CA -0.553 55.776 56.400 -0.119 0.000 1.015 79 E CB -0.147 29.449 29.700 -0.173 0.000 1.102 79 E HN 0.654 nan 8.360 nan 0.000 0.452 80 K N -0.054 120.317 120.400 -0.048 0.000 2.482 80 K HA 0.504 4.683 4.320 -0.236 0.000 0.257 80 K C -0.199 176.387 176.600 -0.023 0.000 0.969 80 K CA -0.566 55.704 56.287 -0.028 0.000 0.842 80 K CB 2.173 34.662 32.500 -0.019 0.000 1.359 80 K HN 0.287 nan 8.250 nan 0.000 0.441 81 S N 0.551 116.240 115.700 -0.017 0.000 2.579 81 S HA 0.117 4.446 4.470 -0.236 0.000 0.275 81 S C -1.965 172.625 174.600 -0.017 0.000 1.345 81 S CA -0.874 57.316 58.200 -0.016 0.000 1.031 81 S CB 0.681 63.873 63.200 -0.013 0.000 0.892 81 S HN 0.337 nan 8.310 nan 0.000 0.529 82 P HA -0.085 nan 4.420 nan 0.000 0.216 82 P C 1.836 179.126 177.300 -0.018 0.000 1.154 82 P CA 2.318 65.407 63.100 -0.019 0.000 0.865 82 P CB -0.351 31.337 31.700 -0.020 0.000 0.789 83 E N 0.388 120.578 120.200 -0.015 0.000 2.106 83 E HA -0.242 3.966 4.350 -0.236 0.000 0.192 83 E C 1.892 178.486 176.600 -0.011 0.000 0.984 83 E CA 1.490 57.882 56.400 -0.014 0.000 0.806 83 E CB -1.472 28.221 29.700 -0.012 0.000 0.750 83 E HN 0.453 nan 8.360 nan 0.000 0.458 84 E N 0.139 120.333 120.200 -0.010 0.000 2.110 84 E HA -0.096 4.112 4.350 -0.236 0.000 0.193 84 E C 2.522 179.120 176.600 -0.004 0.000 0.988 84 E CA 1.182 57.578 56.400 -0.006 0.000 0.804 84 E CB -0.055 29.641 29.700 -0.007 0.000 0.745 84 E HN 0.423 nan 8.360 nan 0.000 0.458 85 S N 0.339 116.035 115.700 -0.006 0.000 2.368 85 S HA -0.146 4.182 4.470 -0.236 0.000 0.224 85 S C 2.051 176.647 174.600 -0.006 0.000 1.029 85 S CA 0.902 59.099 58.200 -0.004 0.000 0.988 85 S CB -0.135 63.058 63.200 -0.011 0.000 0.838 85 S HN 0.385 nan 8.310 nan 0.000 0.462 86 A N 1.561 124.373 122.820 -0.013 0.000 1.902 86 A HA 0.040 4.219 4.320 -0.236 0.000 0.217 86 A C 2.350 179.929 177.584 -0.008 0.000 1.181 86 A CA 1.817 53.844 52.037 -0.017 0.000 0.623 86 A CB -1.134 17.853 19.000 -0.021 0.000 0.818 86 A HN 0.525 nan 8.150 nan 0.000 0.443 87 A N -0.401 122.417 122.820 -0.004 0.000 1.902 87 A HA -0.070 4.109 4.320 -0.236 0.000 0.217 87 A C 2.189 179.779 177.584 0.011 0.000 1.181 87 A CA 1.547 53.586 52.037 0.002 0.000 0.623 87 A CB -0.641 18.359 19.000 -0.000 0.000 0.818 87 A HN 0.472 nan 8.150 nan 0.000 0.443 88 L N -0.662 120.570 121.223 0.015 0.000 2.042 88 L HA -0.183 4.015 4.340 -0.236 0.000 0.210 88 L C 2.560 179.458 176.870 0.046 0.000 1.076 88 L CA 1.146 56.004 54.840 0.030 0.000 0.749 88 L CB -0.411 41.670 42.059 0.036 0.000 0.893 88 L HN 0.266 nan 8.230 nan 0.000 0.432 89 V N -0.281 119.653 119.914 0.032 0.000 2.295 89 V HA -0.298 3.681 4.120 -0.236 0.000 0.246 89 V C 2.448 178.563 176.094 0.035 0.000 1.049 89 V CA 1.747 64.067 62.300 0.032 0.000 1.024 89 V CB -0.447 31.372 31.823 -0.007 0.000 0.648 89 V HN 0.415 nan 8.190 nan 0.000 0.447 90 K N 0.111 120.523 120.400 0.020 0.000 2.103 90 K HA -0.154 4.024 4.320 -0.236 0.000 0.207 90 K C 2.266 178.894 176.600 0.047 0.000 1.048 90 K CA 1.487 57.787 56.287 0.023 0.000 0.930 90 K CB -0.397 32.109 32.500 0.009 0.000 0.716 90 K HN 0.487 nan 8.250 nan 0.000 0.444 91 A N 1.265 124.116 122.820 0.052 0.000 1.930 91 A HA -0.202 3.977 4.320 -0.236 0.000 0.217 91 A C 2.033 179.695 177.584 0.130 0.000 1.175 91 A CA 1.626 53.705 52.037 0.069 0.000 0.627 91 A CB -0.337 18.686 19.000 0.039 0.000 0.815 91 A HN 0.225 nan 8.150 nan 0.000 0.443 92 E N 0.153 120.439 120.200 0.143 0.000 2.077 92 E HA -0.105 4.103 4.350 -0.236 0.000 0.193 92 E C 1.844 178.582 176.600 0.229 0.000 0.989 92 E CA 1.051 57.598 56.400 0.245 0.000 0.800 92 E CB -0.368 29.476 29.700 0.240 0.000 0.746 92 E HN 0.611 nan 8.360 nan 0.000 0.452 93 L N -0.759 120.538 121.223 0.122 0.000 2.083 93 L HA -0.100 4.099 4.340 -0.236 0.000 0.209 93 L C 2.404 179.311 176.870 0.062 0.000 1.083 93 L CA 1.296 56.176 54.840 0.067 0.000 0.752 93 L CB -0.678 41.401 42.059 0.033 0.000 0.899 93 L HN 0.296 nan 8.230 nan 0.000 0.433 94 G N -0.488 108.367 108.800 0.091 0.000 2.404 94 G HA2 -0.309 3.509 3.960 -0.236 0.000 0.215 94 G HA3 -0.309 3.509 3.960 -0.236 0.000 0.215 94 G C 1.457 176.430 174.900 0.123 0.000 1.174 94 G CA 0.449 45.600 45.100 0.085 0.000 0.780 94 G HN 0.272 nan 8.290 nan 0.000 0.537 95 F N 1.425 121.394 119.950 0.032 0.000 2.091 95 F HA -0.048 4.338 4.527 -0.235 0.000 0.299 95 F C 2.395 178.227 175.800 0.052 0.000 1.103 95 F CA 1.287 59.312 58.000 0.043 0.000 1.228 95 F CB -0.410 38.629 39.000 0.065 0.000 0.984 95 F HN 0.057 nan 8.300 nan 0.000 0.477 96 L N -0.070 121.077 121.223 -0.126 0.000 2.046 96 L HA -0.212 3.986 4.340 -0.236 0.000 0.208 96 L C 2.408 179.093 176.870 -0.309 0.000 1.077 96 L CA 1.807 56.479 54.840 -0.280 0.000 0.747 96 L CB -0.693 41.269 42.059 -0.162 0.000 0.896 96 L HN 0.151 nan 8.230 nan 0.000 0.432 97 E N -0.584 119.513 120.200 -0.170 0.000 2.072 97 E HA -0.168 4.041 4.350 -0.236 0.000 0.191 97 E C 2.289 178.843 176.600 -0.077 0.000 0.985 97 E CA 1.437 57.778 56.400 -0.100 0.000 0.801 97 E CB -0.023 29.674 29.700 -0.006 0.000 0.750 97 E HN 0.310 nan 8.360 nan 0.000 0.452 98 S N 0.107 115.752 115.700 -0.093 0.000 2.382 98 S HA -0.166 4.162 4.470 -0.236 0.000 0.228 98 S C 2.081 176.597 174.600 -0.140 0.000 1.027 98 S CA 0.827 58.980 58.200 -0.078 0.000 0.991 98 S CB -0.267 62.915 63.200 -0.030 0.000 0.823 98 S HN 0.399 nan 8.310 nan 0.000 0.469 99 C N 1.275 120.403 119.300 -0.286 0.000 2.446 99 C HA 0.092 4.410 4.460 -0.236 0.000 0.277 99 C C 2.473 177.334 174.990 -0.215 0.000 1.275 99 C CA 0.327 59.175 59.018 -0.284 0.000 1.727 99 C CB -1.440 26.055 27.740 -0.408 0.000 2.010 99 C HN 0.534 nan 8.230 nan 0.000 0.486 100 L N 0.188 121.242 121.223 -0.281 0.000 2.131 100 L HA -0.142 4.056 4.340 -0.236 0.000 0.210 100 L C 2.863 179.774 176.870 0.068 0.000 1.092 100 L CA 1.350 56.012 54.840 -0.298 0.000 0.759 100 L CB -0.612 41.031 42.059 -0.695 0.000 0.903 100 L HN 0.350 nan 8.230 nan 0.000 0.435 101 R N -0.690 119.879 120.500 0.114 0.000 2.096 101 R HA -0.122 4.076 4.340 -0.236 0.000 0.235 101 R C 2.175 178.497 176.300 0.037 0.000 1.127 101 R CA 1.233 57.389 56.100 0.095 0.000 0.968 101 R CB -0.260 30.047 30.300 0.012 0.000 0.861 101 R HN 0.227 nan 8.270 nan 0.000 0.440 102 V N 0.539 120.452 119.914 -0.002 0.000 2.379 102 V HA -0.069 3.909 4.120 -0.236 0.000 0.243 102 V C 0.677 176.768 176.094 -0.004 0.000 1.035 102 V CA 1.003 63.298 62.300 -0.009 0.000 1.035 102 V CB -0.252 31.555 31.823 -0.027 0.000 0.673 102 V HN 0.256 nan 8.190 nan 0.000 0.457 103 N N 0.477 119.162 118.700 -0.025 0.000 2.716 103 N HA 0.244 4.842 4.740 -0.236 0.000 0.253 103 N C -2.204 173.268 175.510 -0.063 0.000 1.170 103 N CA -1.784 51.248 53.050 -0.029 0.000 0.807 103 N CB 1.771 40.239 38.487 -0.032 0.000 1.183 103 N HN 0.112 nan 8.380 nan 0.000 0.524 104 P HA 0.061 nan 4.420 nan 0.000 0.245 104 P C -0.329 177.023 177.300 0.086 0.000 1.212 104 P CA 0.552 63.691 63.100 0.066 0.000 0.774 104 P CB 0.294 32.157 31.700 0.272 0.000 0.999 105 K N -0.226 120.118 120.400 -0.094 0.000 3.084 105 K HA 0.242 4.420 4.320 -0.236 0.000 0.210 105 K C -0.059 176.222 176.600 -0.532 0.000 1.137 105 K CA -0.142 55.920 56.287 -0.375 0.000 1.010 105 K CB 0.737 33.134 32.500 -0.171 0.000 0.806 105 K HN -0.137 nan 8.250 nan 0.000 0.460 106 S N -0.083 115.395 115.700 -0.370 0.000 2.433 106 S HA 0.220 4.549 4.470 -0.236 0.000 0.310 106 S C 0.715 175.225 174.600 -0.152 0.000 1.097 106 S CA -0.592 57.492 58.200 -0.194 0.000 1.103 106 S CB 0.438 63.609 63.200 -0.048 0.000 0.992 106 S HN 0.308 nan 8.310 nan 0.000 0.469 107 Y N 3.809 124.114 120.300 0.008 0.000 2.224 107 Y HA 0.011 4.419 4.550 -0.236 0.000 0.289 107 Y C 2.521 178.467 175.900 0.076 0.000 1.146 107 Y CA 1.795 59.979 58.100 0.139 0.000 1.182 107 Y CB -0.673 37.899 38.460 0.186 0.000 0.983 107 Y HN 0.827 nan 8.280 nan 0.000 0.524 108 G N -1.326 107.579 108.800 0.175 0.000 2.422 108 G HA2 -0.223 3.596 3.960 -0.236 0.000 0.218 108 G HA3 -0.223 3.596 3.960 -0.236 0.000 0.218 108 G C 1.702 176.229 174.900 -0.621 0.000 1.146 108 G CA 1.636 46.699 45.100 -0.061 0.000 0.769 108 G HN 0.348 nan 8.290 nan 0.000 0.547 109 T N -0.227 114.054 114.554 -0.455 0.000 2.851 109 T HA -0.089 4.120 4.350 -0.236 0.000 0.262 109 T C 1.998 176.321 174.700 -0.627 0.000 1.043 109 T CA 0.949 62.601 62.100 -0.748 0.000 1.140 109 T CB -0.264 68.317 68.868 -0.479 0.000 0.872 109 T HN 0.507 nan 8.240 nan 0.000 0.446 110 W N 1.065 122.146 121.300 -0.365 0.000 2.388 110 W HA -0.042 4.478 4.660 -0.234 0.000 0.294 110 W C 2.491 178.889 176.519 -0.201 0.000 1.212 110 W CA 0.815 57.965 57.345 -0.325 0.000 1.271 110 W CB -0.411 28.915 29.460 -0.223 0.000 1.126 110 W HN 0.424 nan 8.180 nan 0.000 0.535 111 H N -1.164 117.913 119.070 0.013 0.000 2.353 111 H HA -0.245 4.169 4.556 -0.236 0.000 0.300 111 H C 2.218 177.519 175.328 -0.044 0.000 1.090 111 H CA 2.096 58.139 56.048 -0.008 0.000 1.327 111 H CB -0.492 29.271 29.762 0.002 0.000 1.383 111 H HN 0.228 nan 8.280 nan 0.000 0.508 112 H N 0.798 119.575 119.070 -0.488 0.000 2.387 112 H HA -0.111 4.303 4.556 -0.236 0.000 0.299 112 H C 2.615 177.838 175.328 -0.174 0.000 1.090 112 H CA 1.321 57.094 56.048 -0.458 0.000 1.332 112 H CB 0.069 29.348 29.762 -0.805 0.000 1.386 112 H HN 0.312 nan 8.280 nan 0.000 0.516 113 R N -0.144 120.209 120.500 -0.246 0.000 2.081 113 R HA -0.116 4.083 4.340 -0.236 0.000 0.235 113 R C 2.665 178.985 176.300 0.033 0.000 1.131 113 R CA 1.598 57.604 56.100 -0.157 0.000 0.960 113 R CB -0.352 29.760 30.300 -0.312 0.000 0.856 113 R HN 0.317 nan 8.270 nan 0.000 0.436 114 C N -0.700 118.610 119.300 0.016 0.000 2.432 114 C HA -0.118 4.201 4.460 -0.236 0.000 0.277 114 C C 2.254 177.221 174.990 -0.039 0.000 1.249 114 C CA 0.480 59.443 59.018 -0.091 0.000 1.725 114 C CB -1.239 26.265 27.740 -0.393 0.000 2.028 114 C HN 0.758 nan 8.230 nan 0.000 0.477 115 W N 1.281 122.383 121.300 -0.329 0.000 2.338 115 W HA -0.180 4.338 4.660 -0.236 0.000 0.304 115 W C 2.212 178.634 176.519 -0.161 0.000 1.212 115 W CA 1.626 58.810 57.345 -0.268 0.000 1.264 115 W CB -0.545 28.671 29.460 -0.407 0.000 1.142 115 W HN 0.262 nan 8.180 nan 0.000 0.512 116 L N 0.376 121.584 121.223 -0.024 0.000 2.005 116 L HA -0.174 4.024 4.340 -0.236 0.000 0.207 116 L C 2.344 179.111 176.870 -0.171 0.000 1.072 116 L CA 1.819 56.550 54.840 -0.181 0.000 0.744 116 L CB -1.215 40.802 42.059 -0.070 0.000 0.895 116 L HN 0.026 nan 8.230 nan 0.000 0.433 117 L N -0.275 120.958 121.223 0.018 0.000 2.083 117 L HA -0.145 4.054 4.340 -0.236 0.000 0.209 117 L C 2.665 179.610 176.870 0.124 0.000 1.083 117 L CA 1.966 56.853 54.840 0.078 0.000 0.752 117 L CB -1.483 40.791 42.059 0.358 0.000 0.899 117 L HN 0.607 nan 8.230 nan 0.000 0.433 118 S N -1.098 114.729 115.700 0.211 0.000 2.515 118 S HA -0.098 4.231 4.470 -0.236 0.000 0.231 118 S C 1.783 176.368 174.600 -0.025 0.000 0.987 118 S CA 0.403 58.730 58.200 0.212 0.000 0.936 118 S CB -0.172 63.175 63.200 0.245 0.000 0.766 118 S HN 0.435 nan 8.310 nan 0.000 0.528 119 R N -0.429 119.950 120.500 -0.202 0.000 2.397 119 R HA 0.356 4.554 4.340 -0.236 0.000 0.241 119 R C -0.697 175.488 176.300 -0.192 0.000 0.914 119 R CA -0.374 55.568 56.100 -0.263 0.000 1.071 119 R CB 0.055 30.041 30.300 -0.523 0.000 1.116 119 R HN 0.278 nan 8.270 nan 0.000 0.524 120 L N 1.601 122.723 121.223 -0.169 0.000 2.426 120 L HA 0.137 4.336 4.340 -0.236 0.000 0.271 120 L C -1.271 175.524 176.870 -0.124 0.000 1.169 120 L CA -1.675 53.071 54.840 -0.157 0.000 0.836 120 L CB 0.522 42.462 42.059 -0.198 0.000 1.112 120 L HN -0.128 nan 8.230 nan 0.000 0.465 121 P HA -0.069 nan 4.420 nan 0.000 0.213 121 P C -0.087 177.158 177.300 -0.093 0.000 1.170 121 P CA 1.440 64.492 63.100 -0.080 0.000 0.898 121 P CB 0.269 31.928 31.700 -0.069 0.000 0.787 122 E N 0.268 120.393 120.200 -0.125 0.000 3.303 122 E HA 0.321 4.529 4.350 -0.236 0.000 0.215 122 E C -2.450 174.001 176.600 -0.247 0.000 1.181 122 E CA -1.718 54.595 56.400 -0.146 0.000 0.998 122 E CB -0.808 28.831 29.700 -0.103 0.000 1.312 122 E HN 0.284 nan 8.360 nan 0.000 0.412 123 P HA 0.117 nan 4.420 nan 0.000 0.268 123 P C -0.509 176.368 177.300 -0.705 0.000 1.204 123 P CA -0.358 62.332 63.100 -0.682 0.000 0.768 123 P CB 0.851 31.819 31.700 -1.219 0.000 0.842 124 N N 2.065 120.469 118.700 -0.494 0.000 2.868 124 N HA 0.050 4.648 4.740 -0.236 0.000 0.252 124 N C 0.623 176.017 175.510 -0.194 0.000 1.130 124 N CA -0.340 52.544 53.050 -0.278 0.000 1.026 124 N CB -0.465 37.939 38.487 -0.138 0.000 1.335 124 N HN 0.451 nan 8.380 nan 0.000 0.516 125 W N 2.161 123.439 121.300 -0.036 0.000 2.402 125 W HA -0.075 4.444 4.660 -0.235 0.000 0.286 125 W C 2.109 178.601 176.519 -0.044 0.000 1.221 125 W CA 0.545 57.854 57.345 -0.061 0.000 1.257 125 W CB 0.092 29.487 29.460 -0.107 0.000 1.120 125 W HN 0.577 nan 8.180 nan 0.000 0.551 126 A N 0.606 123.530 122.820 0.173 0.000 1.969 126 A HA -0.188 3.991 4.320 -0.236 0.000 0.218 126 A C 1.955 179.588 177.584 0.082 0.000 1.169 126 A CA 1.626 53.722 52.037 0.097 0.000 0.635 126 A CB -0.766 18.270 19.000 0.060 0.000 0.810 126 A HN 0.338 nan 8.150 nan 0.000 0.445 127 R N -0.469 120.075 120.500 0.073 0.000 2.092 127 R HA -0.121 4.077 4.340 -0.236 0.000 0.231 127 R C 1.691 178.065 176.300 0.123 0.000 1.119 127 R CA 1.455 57.598 56.100 0.071 0.000 0.970 127 R CB -0.154 30.169 30.300 0.038 0.000 0.864 127 R HN 0.408 nan 8.270 nan 0.000 0.440 128 E N 0.927 121.231 120.200 0.173 0.000 2.072 128 E HA -0.162 4.047 4.350 -0.236 0.000 0.191 128 E C 2.097 178.837 176.600 0.234 0.000 0.985 128 E CA 0.911 57.480 56.400 0.282 0.000 0.801 128 E CB -0.199 29.747 29.700 0.410 0.000 0.750 128 E HN 0.410 nan 8.360 nan 0.000 0.452 129 L N 0.760 122.065 121.223 0.137 0.000 2.131 129 L HA -0.191 4.007 4.340 -0.236 0.000 0.210 129 L C 2.481 179.373 176.870 0.037 0.000 1.092 129 L CA 1.087 55.948 54.840 0.035 0.000 0.759 129 L CB -0.219 41.819 42.059 -0.035 0.000 0.903 129 L HN 0.085 nan 8.230 nan 0.000 0.435 130 E N 0.746 120.991 120.200 0.076 0.000 2.112 130 E HA -0.204 4.004 4.350 -0.236 0.000 0.190 130 E C 2.121 178.795 176.600 0.124 0.000 0.979 130 E CA 0.836 57.283 56.400 0.079 0.000 0.814 130 E CB -0.223 29.518 29.700 0.070 0.000 0.762 130 E HN 0.385 nan 8.360 nan 0.000 0.460 131 L N -0.082 121.246 121.223 0.175 0.000 2.013 131 L HA -0.274 3.925 4.340 -0.236 0.000 0.212 131 L C 2.147 179.227 176.870 0.350 0.000 1.073 131 L CA 2.071 57.073 54.840 0.271 0.000 0.753 131 L CB -0.447 41.779 42.059 0.278 0.000 0.890 131 L HN 0.303 nan 8.230 nan 0.000 0.432 132 C N -0.045 119.416 119.300 0.269 0.000 2.429 132 C HA -0.089 4.230 4.460 -0.236 0.000 0.277 132 C C 3.111 178.175 174.990 0.123 0.000 1.262 132 C CA 0.559 59.699 59.018 0.203 0.000 1.733 132 C CB -1.517 26.269 27.740 0.076 0.000 2.010 132 C HN 0.758 nan 8.230 nan 0.000 0.483 133 A N 0.994 123.870 122.820 0.095 0.000 1.908 133 A HA -0.169 4.010 4.320 -0.236 0.000 0.218 133 A C 2.413 180.069 177.584 0.120 0.000 1.181 133 A CA 3.027 55.157 52.037 0.155 0.000 0.627 133 A CB -0.897 18.205 19.000 0.171 0.000 0.818 133 A HN 0.603 nan 8.150 nan 0.000 0.445 134 R N -1.399 119.164 120.500 0.105 0.000 2.073 134 R HA -0.081 4.118 4.340 -0.236 0.000 0.234 134 R C 2.017 178.293 176.300 -0.040 0.000 1.134 134 R CA 1.898 58.005 56.100 0.012 0.000 0.952 134 R CB -1.676 28.604 30.300 -0.033 0.000 0.850 134 R HN 0.579 nan 8.270 nan 0.000 0.433 135 F N 0.842 120.809 119.950 0.029 0.000 2.171 135 F HA 0.047 4.432 4.527 -0.237 0.000 0.300 135 F C 2.249 178.036 175.800 -0.021 0.000 1.090 135 F CA 1.384 59.402 58.000 0.030 0.000 1.293 135 F CB -0.081 38.988 39.000 0.114 0.000 1.013 135 F HN 0.027 nan 8.300 nan 0.000 0.486 136 L N -0.687 120.587 121.223 0.085 0.000 2.313 136 L HA -0.122 4.077 4.340 -0.236 0.000 0.214 136 L C 2.167 179.032 176.870 -0.007 0.000 1.119 136 L CA 0.894 55.704 54.840 -0.050 0.000 0.809 136 L CB -0.513 41.407 42.059 -0.233 0.000 0.933 136 L HN 0.161 nan 8.230 nan 0.000 0.449 137 E N 0.392 120.594 120.200 0.003 0.000 2.106 137 E HA -0.189 4.020 4.350 -0.236 0.000 0.192 137 E C 2.288 178.880 176.600 -0.014 0.000 0.984 137 E CA 1.162 57.556 56.400 -0.009 0.000 0.806 137 E CB -0.007 29.681 29.700 -0.019 0.000 0.750 137 E HN 0.496 nan 8.360 nan 0.000 0.458 138 A N 0.902 123.704 122.820 -0.029 0.000 1.929 138 A HA -0.102 4.076 4.320 -0.236 0.000 0.216 138 A C 0.913 178.510 177.584 0.022 0.000 1.176 138 A CA 1.032 53.053 52.037 -0.027 0.000 0.628 138 A CB 0.303 19.253 19.000 -0.083 0.000 0.816 138 A HN 0.123 nan 8.150 nan 0.000 0.444 139 D N -1.521 118.911 120.400 0.053 0.000 2.323 139 D HA 0.174 4.672 4.640 -0.236 0.000 0.242 139 D C 0.103 176.462 176.300 0.098 0.000 1.347 139 D CA -0.381 53.667 54.000 0.081 0.000 0.988 139 D CB 0.762 41.621 40.800 0.097 0.000 1.314 139 D HN 0.278 nan 8.370 nan 0.000 0.564 140 E N 1.926 122.199 120.200 0.120 0.000 2.472 140 E HA -0.064 4.144 4.350 -0.236 0.000 0.200 140 E C 0.705 177.542 176.600 0.395 0.000 1.046 140 E CA 0.543 57.064 56.400 0.202 0.000 0.871 140 E CB 0.354 30.157 29.700 0.171 0.000 0.806 140 E HN 0.174 nan 8.360 nan 0.000 0.533 141 R N 0.538 121.212 120.500 0.290 0.000 2.432 141 R HA 0.094 4.292 4.340 -0.236 0.000 0.260 141 R C 0.136 176.617 176.300 0.302 0.000 0.935 141 R CA -0.159 56.134 56.100 0.322 0.000 1.080 141 R CB -0.435 29.986 30.300 0.201 0.000 1.155 141 R HN 0.005 nan 8.270 nan 0.000 0.531 142 N N 2.061 120.894 118.700 0.223 0.000 2.406 142 N HA -0.074 4.525 4.740 -0.236 0.000 0.269 142 N C 0.910 176.464 175.510 0.074 0.000 1.210 142 N CA -0.172 52.911 53.050 0.055 0.000 0.966 142 N CB 0.095 38.589 38.487 0.013 0.000 1.293 142 N HN 0.154 nan 8.380 nan 0.000 0.491 143 F N 2.869 122.855 119.950 0.059 0.000 2.293 143 F HA -0.058 4.328 4.527 -0.236 0.000 0.300 143 F C 1.706 177.369 175.800 -0.229 0.000 1.086 143 F CA 0.799 58.781 58.000 -0.029 0.000 1.375 143 F CB -0.347 38.554 39.000 -0.165 0.000 1.045 143 F HN 0.437 nan 8.300 nan 0.000 0.516 144 H N -0.123 118.519 119.070 -0.713 0.000 2.353 144 H HA -0.190 4.225 4.556 -0.235 0.000 0.300 144 H C 2.514 177.190 175.328 -1.086 0.000 1.090 144 H CA 1.824 57.335 56.048 -0.896 0.000 1.327 144 H CB -0.834 28.136 29.762 -1.320 0.000 1.383 144 H HN 0.558 nan 8.280 nan 0.000 0.508 145 C N 0.445 119.230 119.300 -0.858 0.000 2.466 145 C HA -0.132 4.187 4.460 -0.236 0.000 0.278 145 C C 2.624 177.414 174.990 -0.333 0.000 1.288 145 C CA 0.231 58.775 59.018 -0.789 0.000 1.722 145 C CB -1.696 25.800 27.740 -0.407 0.000 2.017 145 C HN 0.597 nan 8.230 nan 0.000 0.488 146 W N 1.096 122.279 121.300 -0.196 0.000 2.338 146 W HA -0.090 4.431 4.660 -0.232 0.000 0.304 146 W C 2.286 178.697 176.519 -0.180 0.000 1.212 146 W CA 1.358 58.611 57.345 -0.153 0.000 1.264 146 W CB -0.387 29.003 29.460 -0.116 0.000 1.142 146 W HN 0.318 nan 8.180 nan 0.000 0.512 147 D N -1.169 119.283 120.400 0.088 0.000 2.117 147 D HA -0.242 4.257 4.640 -0.236 0.000 0.197 147 D C 1.681 178.021 176.300 0.067 0.000 0.987 147 D CA 1.356 55.386 54.000 0.049 0.000 0.829 147 D CB -0.905 39.923 40.800 0.047 0.000 0.961 147 D HN 0.165 nan 8.370 nan 0.000 0.460 148 Y N 1.637 121.863 120.300 -0.123 0.000 2.181 148 Y HA -0.183 4.226 4.550 -0.236 0.000 0.288 148 Y C 2.431 178.403 175.900 0.121 0.000 1.146 148 Y CA 1.672 59.781 58.100 0.015 0.000 1.164 148 Y CB -0.092 38.318 38.460 -0.082 0.000 0.982 148 Y HN -0.180 nan 8.280 nan 0.000 0.515 149 R N 0.157 120.657 120.500 -0.000 0.000 2.091 149 R HA -0.180 4.019 4.340 -0.236 0.000 0.238 149 R C 2.377 178.616 176.300 -0.102 0.000 1.136 149 R CA 1.721 57.772 56.100 -0.082 0.000 0.959 149 R CB -0.191 30.059 30.300 -0.084 0.000 0.856 149 R HN 0.322 nan 8.270 nan 0.000 0.437 150 R N -0.634 119.836 120.500 -0.049 0.000 2.092 150 R HA -0.143 4.056 4.340 -0.236 0.000 0.231 150 R C 2.187 178.451 176.300 -0.060 0.000 1.119 150 R CA 1.576 57.658 56.100 -0.031 0.000 0.970 150 R CB -0.431 29.860 30.300 -0.014 0.000 0.864 150 R HN 0.254 nan 8.270 nan 0.000 0.440 151 F N 1.248 121.077 119.950 -0.202 0.000 2.069 151 F HA -0.229 4.156 4.527 -0.236 0.000 0.298 151 F C 1.970 177.510 175.800 -0.433 0.000 1.113 151 F CA 1.436 59.278 58.000 -0.263 0.000 1.214 151 F CB -0.513 38.356 39.000 -0.219 0.000 0.978 151 F HN -0.289 nan 8.300 nan 0.000 0.474 152 V N 1.033 120.514 119.914 -0.722 0.000 2.287 152 V HA -0.324 3.654 4.120 -0.236 0.000 0.248 152 V C 2.846 178.513 176.094 -0.713 0.000 1.053 152 V CA 1.944 63.722 62.300 -0.870 0.000 1.027 152 V CB -1.731 29.843 31.823 -0.415 0.000 0.646 152 V HN 0.557 nan 8.190 nan 0.000 0.447 153 A N -0.046 122.528 122.820 -0.410 0.000 1.908 153 A HA -0.155 4.024 4.320 -0.236 0.000 0.218 153 A C 2.430 179.814 177.584 -0.333 0.000 1.181 153 A CA 2.285 54.151 52.037 -0.284 0.000 0.627 153 A CB -0.829 18.104 19.000 -0.113 0.000 0.818 153 A HN 0.588 nan 8.150 nan 0.000 0.445 154 A N -1.192 121.418 122.820 -0.351 0.000 1.877 154 A HA -0.176 4.003 4.320 -0.236 0.000 0.216 154 A C 2.134 179.445 177.584 -0.456 0.000 1.186 154 A CA 1.638 53.487 52.037 -0.313 0.000 0.620 154 A CB -0.491 18.371 19.000 -0.231 0.000 0.822 154 A HN 0.507 nan 8.150 nan 0.000 0.443 155 Q N -0.538 118.789 119.800 -0.788 0.000 2.084 155 Q HA -0.080 4.119 4.340 -0.236 0.000 0.202 155 Q C 2.028 177.495 176.000 -0.889 0.000 0.978 155 Q CA 1.592 56.800 55.803 -0.992 0.000 0.844 155 Q CB -0.607 26.979 28.738 -1.921 0.000 0.898 155 Q HN 0.638 nan 8.270 nan 0.000 0.426 156 A N 0.180 122.447 122.820 -0.921 0.000 2.302 156 A HA 0.418 4.597 4.320 -0.236 0.000 0.219 156 A C 0.918 178.350 177.584 -0.252 0.000 1.243 156 A CA 0.585 52.320 52.037 -0.503 0.000 0.856 156 A CB -0.332 18.445 19.000 -0.371 0.000 0.893 156 A HN 0.273 nan 8.150 nan 0.000 0.491 157 A N -0.601 122.066 122.820 -0.256 0.000 2.311 157 A HA -0.090 4.088 4.320 -0.236 0.000 0.284 157 A C 0.390 177.900 177.584 -0.123 0.000 1.409 157 A CA 0.814 52.753 52.037 -0.162 0.000 0.764 157 A CB -2.335 16.599 19.000 -0.110 0.000 1.095 157 A HN 0.829 nan 8.150 nan 0.000 0.369 158 V N 0.533 120.365 119.914 -0.136 0.000 2.555 158 V HA 0.440 4.418 4.120 -0.236 0.000 0.286 158 V C 1.152 177.203 176.094 -0.071 0.000 1.044 158 V CA 0.020 62.264 62.300 -0.093 0.000 1.026 158 V CB 0.988 32.752 31.823 -0.098 0.000 0.981 158 V HN 1.324 nan 8.190 nan 0.000 0.480 159 A N 7.105 129.892 122.820 -0.055 0.000 2.371 159 A HA 0.512 4.691 4.320 -0.236 0.000 0.257 159 A C -1.161 176.393 177.584 -0.049 0.000 1.089 159 A CA -1.183 50.824 52.037 -0.050 0.000 0.794 159 A CB 0.105 19.078 19.000 -0.044 0.000 1.029 159 A HN 0.716 nan 8.150 nan 0.000 0.488 160 P HA -0.159 nan 4.420 nan 0.000 0.219 160 P C 1.452 178.709 177.300 -0.072 0.000 1.146 160 P CA 2.015 65.073 63.100 -0.070 0.000 0.808 160 P CB 0.108 31.766 31.700 -0.070 0.000 0.779 161 A N -0.274 122.513 122.820 -0.055 0.000 1.969 161 A HA -0.191 3.987 4.320 -0.236 0.000 0.218 161 A C 2.152 179.723 177.584 -0.023 0.000 1.169 161 A CA 1.586 53.599 52.037 -0.039 0.000 0.635 161 A CB -1.036 17.944 19.000 -0.034 0.000 0.810 161 A HN 0.122 nan 8.150 nan 0.000 0.445 162 E N -0.200 119.989 120.200 -0.019 0.000 2.107 162 E HA -0.102 4.106 4.350 -0.236 0.000 0.191 162 E C 2.000 178.617 176.600 0.030 0.000 0.982 162 E CA 0.997 57.400 56.400 0.005 0.000 0.809 162 E CB -0.032 29.665 29.700 -0.004 0.000 0.756 162 E HN 0.490 nan 8.360 nan 0.000 0.459 163 E N 0.224 120.421 120.200 -0.005 0.000 2.106 163 E HA -0.164 4.044 4.350 -0.236 0.000 0.192 163 E C 2.054 178.639 176.600 -0.025 0.000 0.984 163 E CA 0.490 56.895 56.400 0.008 0.000 0.806 163 E CB -0.172 29.485 29.700 -0.072 0.000 0.750 163 E HN 0.178 nan 8.360 nan 0.000 0.458 164 L N 1.011 122.181 121.223 -0.087 0.000 2.046 164 L HA -0.122 4.076 4.340 -0.236 0.000 0.208 164 L C 2.253 179.111 176.870 -0.021 0.000 1.077 164 L CA 1.863 56.654 54.840 -0.082 0.000 0.747 164 L CB -0.775 41.246 42.059 -0.063 0.000 0.896 164 L HN 0.045 nan 8.230 nan 0.000 0.432 165 A N -1.144 121.688 122.820 0.020 0.000 1.908 165 A HA -0.304 3.875 4.320 -0.236 0.000 0.218 165 A C 2.279 179.910 177.584 0.078 0.000 1.181 165 A CA 1.963 54.022 52.037 0.037 0.000 0.627 165 A CB -1.170 17.859 19.000 0.047 0.000 0.818 165 A HN 0.503 nan 8.150 nan 0.000 0.445 166 F N 1.939 121.884 119.950 -0.009 0.000 2.095 166 F HA -0.217 4.169 4.527 -0.235 0.000 0.298 166 F C 2.785 178.608 175.800 0.038 0.000 1.104 166 F CA 2.512 60.533 58.000 0.035 0.000 1.232 166 F CB -0.710 38.346 39.000 0.094 0.000 0.987 166 F HN 0.366 nan 8.300 nan 0.000 0.475 167 T N -2.586 111.983 114.554 0.025 0.000 2.777 167 T HA -0.219 3.989 4.350 -0.236 0.000 0.266 167 T C 1.751 176.291 174.700 -0.268 0.000 1.040 167 T CA 1.569 63.595 62.100 -0.123 0.000 1.141 167 T CB -0.956 67.835 68.868 -0.128 0.000 0.868 167 T HN 0.425 nan 8.240 nan 0.000 0.444 168 D N 2.022 122.297 120.400 -0.208 0.000 2.106 168 D HA -0.196 4.302 4.640 -0.236 0.000 0.191 168 D C 2.409 178.583 176.300 -0.211 0.000 0.997 168 D CA 2.219 56.090 54.000 -0.215 0.000 0.834 168 D CB -0.303 40.422 40.800 -0.125 0.000 0.956 168 D HN 0.590 nan 8.370 nan 0.000 0.448 169 S N -0.585 115.003 115.700 -0.186 0.000 2.383 169 S HA -0.189 4.139 4.470 -0.236 0.000 0.229 169 S C 2.010 176.479 174.600 -0.219 0.000 1.030 169 S CA 0.851 58.946 58.200 -0.175 0.000 1.002 169 S CB -0.569 62.540 63.200 -0.151 0.000 0.829 169 S HN 0.249 nan 8.310 nan 0.000 0.467 170 L N 1.017 122.056 121.223 -0.306 0.000 2.109 170 L HA 0.250 4.449 4.340 -0.236 0.000 0.207 170 L C 2.422 179.159 176.870 -0.222 0.000 1.086 170 L CA 1.253 55.933 54.840 -0.268 0.000 0.760 170 L CB -0.539 41.347 42.059 -0.289 0.000 0.910 170 L HN 0.361 nan 8.230 nan 0.000 0.437 171 I N -1.679 118.707 120.570 -0.307 0.000 2.353 171 I HA -0.220 3.808 4.170 -0.236 0.000 0.248 171 I C 2.104 178.096 176.117 -0.209 0.000 1.119 171 I CA 1.104 62.183 61.300 -0.369 0.000 1.417 171 I CB -0.312 37.260 38.000 -0.713 0.000 1.078 171 I HN 0.186 nan 8.210 nan 0.000 0.421 172 T N 0.777 115.224 114.554 -0.178 0.000 2.942 172 T HA -0.091 4.118 4.350 -0.236 0.000 0.265 172 T C 1.934 176.589 174.700 -0.074 0.000 1.062 172 T CA 0.901 62.937 62.100 -0.107 0.000 1.139 172 T CB -0.121 68.687 68.868 -0.101 0.000 0.883 172 T HN 0.427 nan 8.240 nan 0.000 0.468 173 R N 2.041 122.491 120.500 -0.083 0.000 2.193 173 R HA 0.036 4.235 4.340 -0.236 0.000 0.213 173 R C 0.417 176.695 176.300 -0.036 0.000 1.055 173 R CA 0.964 57.030 56.100 -0.056 0.000 0.995 173 R CB -0.212 30.050 30.300 -0.063 0.000 0.893 173 R HN 0.498 nan 8.270 nan 0.000 0.459 174 N N -2.384 116.294 118.700 -0.038 0.000 3.339 174 N HA 0.162 4.761 4.740 -0.236 0.000 0.275 174 N C -0.499 175.007 175.510 -0.007 0.000 1.514 174 N CA -0.184 52.859 53.050 -0.012 0.000 0.879 174 N CB -0.082 38.404 38.487 -0.002 0.000 1.557 174 N HN -0.138 nan 8.380 nan 0.000 0.524 175 F N -0.858 119.105 119.950 0.022 0.000 2.589 175 F HA 0.705 5.091 4.527 -0.236 0.000 0.207 175 F C 1.447 177.281 175.800 0.056 0.000 1.028 175 F CA -0.265 57.761 58.000 0.043 0.000 1.009 175 F CB -1.080 37.959 39.000 0.065 0.000 2.173 175 F HN 0.774 nan 8.300 nan 0.000 0.637 176 S N 0.305 116.057 115.700 0.087 0.000 3.524 176 S HA -0.215 4.113 4.470 -0.236 0.000 0.377 176 S C 0.196 174.870 174.600 0.123 0.000 0.949 176 S CA 0.956 59.223 58.200 0.113 0.000 1.264 176 S CB -2.015 61.249 63.200 0.107 0.000 0.918 176 S HN 0.681 nan 8.310 nan 0.000 0.517 177 N N -1.060 117.719 118.700 0.131 0.000 2.236 177 N HA 0.170 4.769 4.740 -0.236 0.000 0.196 177 N C 1.215 176.800 175.510 0.125 0.000 1.114 177 N CA -0.169 52.913 53.050 0.054 0.000 0.859 177 N CB 0.043 38.522 38.487 -0.012 0.000 0.982 177 N HN 0.535 nan 8.380 nan 0.000 0.493 178 Y N 1.591 121.964 120.300 0.121 0.000 2.207 178 Y HA -0.215 4.188 4.550 -0.245 0.000 0.287 178 Y C 2.252 178.165 175.900 0.021 0.000 1.156 178 Y CA 1.493 59.663 58.100 0.117 0.000 1.182 178 Y CB 0.012 38.491 38.460 0.031 0.000 0.979 178 Y HN 0.022 nan 8.280 nan 0.000 0.521 179 S N -0.904 114.854 115.700 0.097 0.000 2.383 179 S HA -0.169 4.159 4.470 -0.236 0.000 0.227 179 S C 2.124 176.414 174.600 -0.518 0.000 1.026 179 S CA 1.266 59.336 58.200 -0.217 0.000 0.981 179 S CB -0.365 62.683 63.200 -0.253 0.000 0.818 179 S HN 0.468 nan 8.310 nan 0.000 0.472 180 S N 0.727 116.214 115.700 -0.355 0.000 2.355 180 S HA -0.086 4.243 4.470 -0.236 0.000 0.222 180 S C 1.458 175.823 174.600 -0.392 0.000 1.031 180 S CA 0.987 58.950 58.200 -0.396 0.000 0.993 180 S CB -0.522 62.473 63.200 -0.342 0.000 0.859 180 S HN 0.656 nan 8.310 nan 0.000 0.453 181 W N 1.177 122.257 121.300 -0.367 0.000 2.338 181 W HA -0.159 4.373 4.660 -0.214 0.000 0.304 181 W C 2.576 178.836 176.519 -0.431 0.000 1.212 181 W CA 1.269 58.276 57.345 -0.563 0.000 1.264 181 W CB -0.591 28.458 29.460 -0.685 0.000 1.142 181 W HN 0.468 nan 8.180 nan 0.000 0.512 182 H N -1.298 117.651 119.070 -0.202 0.000 2.319 182 H HA -0.324 4.089 4.556 -0.238 0.000 0.299 182 H C 2.100 177.374 175.328 -0.090 0.000 1.092 182 H CA 2.391 58.327 56.048 -0.187 0.000 1.302 182 H CB -0.943 28.705 29.762 -0.190 0.000 1.373 182 H HN 0.130 nan 8.280 nan 0.000 0.497 183 Y N 1.691 121.705 120.300 -0.476 0.000 2.165 183 Y HA -0.154 4.254 4.550 -0.237 0.000 0.286 183 Y C 2.439 178.186 175.900 -0.255 0.000 1.155 183 Y CA 1.747 59.612 58.100 -0.393 0.000 1.164 183 Y CB -0.451 37.786 38.460 -0.372 0.000 0.978 183 Y HN 0.205 nan 8.280 nan 0.000 0.513 184 R N -0.354 120.048 120.500 -0.163 0.000 2.105 184 R HA -0.165 4.034 4.340 -0.236 0.000 0.239 184 R C 2.567 178.893 176.300 0.044 0.000 1.135 184 R CA 1.726 57.773 56.100 -0.089 0.000 0.967 184 R CB -0.639 29.647 30.300 -0.023 0.000 0.861 184 R HN 0.478 nan 8.270 nan 0.000 0.442 185 S N -0.157 115.542 115.700 -0.002 0.000 2.419 185 S HA -0.148 4.180 4.470 -0.236 0.000 0.233 185 S C 2.096 176.608 174.600 -0.147 0.000 1.016 185 S CA 1.199 59.289 58.200 -0.185 0.000 0.974 185 S CB -0.363 62.380 63.200 -0.761 0.000 0.786 185 S HN 0.374 nan 8.310 nan 0.000 0.492 186 C N 0.648 119.839 119.300 -0.181 0.000 2.507 186 C HA 0.391 4.710 4.460 -0.236 0.000 0.280 186 C C 2.593 177.575 174.990 -0.014 0.000 1.345 186 C CA -0.087 58.882 59.018 -0.082 0.000 1.736 186 C CB -1.356 26.346 27.740 -0.063 0.000 2.060 186 C HN 0.568 nan 8.230 nan 0.000 0.498 187 L N 0.276 121.458 121.223 -0.069 0.000 2.131 187 L HA -0.060 4.139 4.340 -0.236 0.000 0.206 187 L C 2.477 179.356 176.870 0.015 0.000 1.087 187 L CA 1.166 55.953 54.840 -0.088 0.000 0.767 187 L CB -0.531 41.377 42.059 -0.253 0.000 0.917 187 L HN 0.337 nan 8.230 nan 0.000 0.441 188 L N -0.078 121.202 121.223 0.095 0.000 2.017 188 L HA -0.155 4.044 4.340 -0.236 0.000 0.208 188 L C -0.239 176.779 176.870 0.246 0.000 1.073 188 L CA 1.449 56.413 54.840 0.206 0.000 0.745 188 L CB -1.681 40.533 42.059 0.260 0.000 0.894 188 L HN 0.215 nan 8.230 nan 0.000 0.432 189 P HA -0.175 nan 4.420 nan 0.000 0.221 189 P C 1.297 178.659 177.300 0.102 0.000 1.145 189 P CA 1.213 64.412 63.100 0.165 0.000 0.795 189 P CB -0.007 31.784 31.700 0.152 0.000 0.775 190 Q N -1.053 118.783 119.800 0.059 0.000 2.245 190 Q HA 0.037 4.236 4.340 -0.236 0.000 0.201 190 Q C 1.933 177.897 176.000 -0.060 0.000 0.955 190 Q CA 0.768 56.573 55.803 0.004 0.000 0.870 190 Q CB -0.377 28.356 28.738 -0.008 0.000 0.945 190 Q HN 0.311 nan 8.270 nan 0.000 0.461 191 L N -0.089 121.065 121.223 -0.116 0.000 2.395 191 L HA -0.061 4.137 4.340 -0.236 0.000 0.218 191 L C 0.634 177.103 176.870 -0.669 0.000 1.130 191 L CA 0.589 55.198 54.840 -0.385 0.000 0.826 191 L CB 0.127 41.897 42.059 -0.481 0.000 0.941 191 L HN 0.282 nan 8.230 nan 0.000 0.451 192 H N -0.421 118.655 119.070 0.010 0.000 2.535 192 H HA 0.287 4.702 4.556 -0.235 0.000 0.232 192 H C -2.320 173.014 175.328 0.010 0.000 1.405 192 H CA -1.621 54.431 56.048 0.007 0.000 1.224 192 H CB 0.076 29.842 29.762 0.006 0.000 1.763 192 H HN 0.068 nan 8.280 nan 0.000 0.529 193 P HA 0.275 nan 4.420 nan 0.000 0.281 193 P C -0.078 177.245 177.300 0.038 0.000 1.252 193 P CA 0.100 63.223 63.100 0.039 0.000 0.778 193 P CB 1.379 33.084 31.700 0.010 0.000 0.895 194 Q N 2.580 122.405 119.800 0.041 0.000 2.331 194 Q HA 0.605 4.804 4.340 -0.236 0.000 0.272 194 Q C -2.087 173.930 176.000 0.028 0.000 1.062 194 Q CA -1.331 54.491 55.803 0.032 0.000 0.806 194 Q CB -1.010 27.748 28.738 0.033 0.000 1.312 194 Q HN 0.457 nan 8.270 nan 0.000 0.431 203 L N 1.531 122.644 121.223 -0.182 0.000 2.436 203 L HA 0.586 4.784 4.340 -0.236 0.000 0.265 203 L C -1.681 175.094 176.870 -0.158 0.000 1.168 203 L CA -2.011 52.729 54.840 -0.167 0.000 0.815 203 L CB 0.695 42.612 42.059 -0.237 0.000 1.109 203 L HN 0.392 nan 8.230 nan 0.000 0.462 204 P HA 0.006 nan 4.420 nan 0.000 0.267 204 P C 0.535 177.745 177.300 -0.150 0.000 1.200 204 P CA -0.080 62.935 63.100 -0.142 0.000 0.772 204 P CB 0.505 32.111 31.700 -0.157 0.000 0.855 205 E N 2.799 122.934 120.200 -0.108 0.000 2.085 205 E HA -0.293 3.916 4.350 -0.236 0.000 0.194 205 E C 1.627 178.171 176.600 -0.094 0.000 0.994 205 E CA 1.527 57.868 56.400 -0.099 0.000 0.801 205 E CB -0.196 29.460 29.700 -0.072 0.000 0.743 205 E HN 0.490 nan 8.360 nan 0.000 0.453 206 N N 0.475 119.125 118.700 -0.084 0.000 2.149 206 N HA -0.161 4.438 4.740 -0.236 0.000 0.188 206 N C 1.879 177.336 175.510 -0.087 0.000 1.019 206 N CA 1.711 54.720 53.050 -0.069 0.000 0.857 206 N CB -0.562 37.897 38.487 -0.048 0.000 0.997 206 N HN 0.142 nan 8.380 nan 0.000 0.426 207 V N 1.210 121.033 119.914 -0.151 0.000 2.307 207 V HA -0.154 3.824 4.120 -0.236 0.000 0.245 207 V C 2.652 178.674 176.094 -0.121 0.000 1.045 207 V CA 1.120 63.313 62.300 -0.178 0.000 1.024 207 V CB -0.756 30.823 31.823 -0.407 0.000 0.651 207 V HN 0.185 nan 8.190 nan 0.000 0.449 208 L N -0.317 120.818 121.223 -0.147 0.000 2.012 208 L HA -0.173 4.026 4.340 -0.236 0.000 0.210 208 L C 2.268 179.086 176.870 -0.087 0.000 1.073 208 L CA 1.915 56.669 54.840 -0.143 0.000 0.748 208 L CB -0.480 41.471 42.059 -0.180 0.000 0.891 208 L HN 0.199 nan 8.230 nan 0.000 0.431 209 L N -0.337 120.843 121.223 -0.071 0.000 2.013 209 L HA -0.291 3.907 4.340 -0.236 0.000 0.212 209 L C 2.987 179.847 176.870 -0.016 0.000 1.073 209 L CA 2.087 56.903 54.840 -0.039 0.000 0.753 209 L CB -1.182 40.856 42.059 -0.034 0.000 0.890 209 L HN 0.367 nan 8.230 nan 0.000 0.432 210 K N -0.405 119.987 120.400 -0.014 0.000 2.097 210 K HA -0.167 4.011 4.320 -0.236 0.000 0.205 210 K C 1.930 178.556 176.600 0.043 0.000 1.050 210 K CA 1.387 57.681 56.287 0.011 0.000 0.938 210 K CB -0.500 32.007 32.500 0.011 0.000 0.718 210 K HN 0.271 nan 8.250 nan 0.000 0.442 211 E N 0.417 120.649 120.200 0.054 0.000 2.107 211 E HA 0.004 4.213 4.350 -0.236 0.000 0.191 211 E C 2.104 178.769 176.600 0.108 0.000 0.982 211 E CA 0.848 57.333 56.400 0.141 0.000 0.809 211 E CB -0.191 29.612 29.700 0.172 0.000 0.756 211 E HN 0.577 nan 8.360 nan 0.000 0.459 212 L N 0.673 121.918 121.223 0.036 0.000 2.131 212 L HA -0.183 4.016 4.340 -0.236 0.000 0.210 212 L C 2.551 179.424 176.870 0.005 0.000 1.092 212 L CA 1.249 56.112 54.840 0.038 0.000 0.759 212 L CB -0.253 41.822 42.059 0.027 0.000 0.903 212 L HN 0.149 nan 8.230 nan 0.000 0.435 213 E N 0.294 120.499 120.200 0.008 0.000 2.072 213 E HA -0.253 3.956 4.350 -0.236 0.000 0.191 213 E C 2.215 178.799 176.600 -0.026 0.000 0.985 213 E CA 0.905 57.300 56.400 -0.009 0.000 0.801 213 E CB 0.019 29.723 29.700 0.006 0.000 0.750 213 E HN 0.264 nan 8.360 nan 0.000 0.452 214 L N 0.163 121.403 121.223 0.028 0.000 2.083 214 L HA -0.110 4.088 4.340 -0.236 0.000 0.209 214 L C 2.313 179.212 176.870 0.048 0.000 1.083 214 L CA 1.202 56.088 54.840 0.076 0.000 0.752 214 L CB -0.344 41.824 42.059 0.182 0.000 0.899 214 L HN 0.119 nan 8.230 nan 0.000 0.433 215 V N -0.801 119.076 119.914 -0.061 0.000 2.488 215 V HA -0.249 3.729 4.120 -0.236 0.000 0.246 215 V C 2.835 178.394 176.094 -0.891 0.000 1.046 215 V CA 1.923 64.008 62.300 -0.360 0.000 1.053 215 V CB -0.028 31.601 31.823 -0.323 0.000 0.679 215 V HN 0.657 nan 8.190 nan 0.000 0.458 216 Q N -0.016 119.228 119.800 -0.927 0.000 2.096 216 Q HA -0.336 3.863 4.340 -0.236 0.000 0.204 216 Q C 1.951 177.458 176.000 -0.822 0.000 0.982 216 Q CA 3.256 58.249 55.803 -1.350 0.000 0.850 216 Q CB -2.211 26.260 28.738 -0.444 0.000 0.901 216 Q HN 0.929 nan 8.270 nan 0.000 0.422 217 N N 0.709 119.203 118.700 -0.343 0.000 2.061 217 N HA -0.001 4.597 4.740 -0.236 0.000 0.193 217 N C 2.405 177.806 175.510 -0.182 0.000 1.030 217 N CA 3.409 56.370 53.050 -0.147 0.000 0.856 217 N CB -0.917 37.533 38.487 -0.062 0.000 1.023 217 N HN 1.047 nan 8.380 nan 0.000 0.424 218 A N 0.661 123.333 122.820 -0.248 0.000 1.855 218 A HA 0.178 4.356 4.320 -0.236 0.000 0.215 218 A C 2.130 179.576 177.584 -0.230 0.000 1.191 218 A CA 1.962 53.914 52.037 -0.141 0.000 0.613 218 A CB -0.824 18.191 19.000 0.025 0.000 0.829 218 A HN 0.920 nan 8.150 nan 0.000 0.442 219 F N -2.396 117.240 119.950 -0.524 0.000 2.456 219 F HA 0.172 4.599 4.527 -0.167 0.000 0.298 219 F C 1.510 177.031 175.800 -0.466 0.000 1.104 219 F CA -0.006 57.533 58.000 -0.768 0.000 1.435 219 F CB -0.930 37.001 39.000 -1.783 0.000 1.078 219 F HN 0.090 nan 8.300 nan 0.000 0.546 220 F N 1.240 121.168 119.950 -0.038 0.000 2.234 220 F HA 0.010 4.399 4.527 -0.229 0.000 0.296 220 F C 2.470 178.296 175.800 0.043 0.000 1.089 220 F CA 1.244 59.282 58.000 0.063 0.000 1.343 220 F CB -1.452 37.548 39.000 -0.000 0.000 1.040 220 F HN -0.049 nan 8.300 nan 0.000 0.498 221 T N -1.338 113.301 114.554 0.142 0.000 2.833 221 T HA -0.160 4.049 4.350 -0.236 0.000 0.269 221 T C 0.267 175.026 174.700 0.100 0.000 1.054 221 T CA 1.661 63.819 62.100 0.097 0.000 1.135 221 T CB -0.279 68.617 68.868 0.047 0.000 0.869 221 T HN 0.037 nan 8.240 nan 0.000 0.466 222 D N -0.232 120.227 120.400 0.098 0.000 2.411 222 D HA 0.270 4.768 4.640 -0.236 0.000 0.239 222 D C -2.461 173.939 176.300 0.167 0.000 1.307 222 D CA -2.000 52.074 54.000 0.124 0.000 0.930 222 D CB 1.350 42.208 40.800 0.097 0.000 1.395 222 D HN -0.128 nan 8.370 nan 0.000 0.536 223 P HA -0.043 nan 4.420 nan 0.000 0.223 223 P C 0.580 178.168 177.300 0.480 0.000 1.144 223 P CA 0.635 63.988 63.100 0.421 0.000 0.783 223 P CB 0.268 32.212 31.700 0.406 0.000 0.771 224 N N -0.838 118.045 118.700 0.305 0.000 2.398 224 N HA -0.043 4.556 4.740 -0.236 0.000 0.188 224 N C 0.151 175.769 175.510 0.180 0.000 1.122 224 N CA 0.436 53.647 53.050 0.268 0.000 0.866 224 N CB -0.594 38.017 38.487 0.207 0.000 0.970 224 N HN 0.147 nan 8.380 nan 0.000 0.462 225 D N 1.591 122.083 120.400 0.152 0.000 2.435 225 D HA -0.019 4.480 4.640 -0.236 0.000 0.230 225 D C 1.422 177.712 176.300 -0.016 0.000 1.215 225 D CA -0.205 53.834 54.000 0.066 0.000 0.947 225 D CB 0.362 41.189 40.800 0.046 0.000 1.048 225 D HN 0.274 nan 8.370 nan 0.000 0.512 226 Q N 2.119 121.861 119.800 -0.097 0.000 2.291 226 Q HA -0.207 3.992 4.340 -0.236 0.000 0.206 226 Q C 1.437 177.461 176.000 0.040 0.000 0.976 226 Q CA 1.419 56.992 55.803 -0.385 0.000 0.875 226 Q CB -0.350 28.009 28.738 -0.632 0.000 0.927 226 Q HN 0.436 nan 8.270 nan 0.000 0.450 227 S N 1.220 117.033 115.700 0.189 0.000 2.368 227 S HA -0.105 4.223 4.470 -0.236 0.000 0.225 227 S C 2.225 176.756 174.600 -0.114 0.000 1.030 227 S CA 0.986 59.336 58.200 0.250 0.000 0.999 227 S CB -0.516 62.891 63.200 0.345 0.000 0.844 227 S HN 0.539 nan 8.310 nan 0.000 0.459 228 A N 0.833 123.485 122.820 -0.279 0.000 1.933 228 A HA 0.022 4.200 4.320 -0.236 0.000 0.218 228 A C 1.924 179.334 177.584 -0.290 0.000 1.175 228 A CA 1.257 52.959 52.037 -0.559 0.000 0.628 228 A CB -1.336 17.387 19.000 -0.461 0.000 0.814 228 A HN 0.798 nan 8.150 nan 0.000 0.444 229 W N -1.357 119.840 121.300 -0.172 0.000 2.358 229 W HA -0.067 4.547 4.660 -0.077 0.000 0.303 229 W C 1.978 178.438 176.519 -0.099 0.000 1.208 229 W CA 0.529 57.734 57.345 -0.233 0.000 1.274 229 W CB -0.621 28.567 29.460 -0.454 0.000 1.138 229 W HN 0.330 nan 8.180 nan 0.000 0.515 230 F N -1.410 118.631 119.950 0.151 0.000 2.102 230 F HA -0.259 4.173 4.527 -0.158 0.000 0.298 230 F C 2.356 178.243 175.800 0.145 0.000 1.105 230 F CA 1.698 59.805 58.000 0.179 0.000 1.239 230 F CB -1.182 37.958 39.000 0.232 0.000 0.991 230 F HN -0.144 nan 8.300 nan 0.000 0.474 231 Y N -0.346 119.987 120.300 0.056 0.000 2.242 231 Y HA -0.263 4.142 4.550 -0.241 0.000 0.291 231 Y C 2.865 178.825 175.900 0.100 0.000 1.137 231 Y CA 1.923 60.005 58.100 -0.031 0.000 1.181 231 Y CB -0.727 37.458 38.460 -0.458 0.000 0.989 231 Y HN 0.126 nan 8.280 nan 0.000 0.527 232 H N 0.489 119.583 119.070 0.040 0.000 2.353 232 H HA -0.174 4.229 4.556 -0.256 0.000 0.300 232 H C 2.427 177.783 175.328 0.046 0.000 1.090 232 H CA 1.811 57.877 56.048 0.031 0.000 1.327 232 H CB -0.086 29.767 29.762 0.151 0.000 1.383 232 H HN 0.346 nan 8.280 nan 0.000 0.508 233 R N -0.417 120.168 120.500 0.143 0.000 2.105 233 R HA -0.196 4.003 4.340 -0.236 0.000 0.239 233 R C 2.379 178.709 176.300 0.050 0.000 1.135 233 R CA 1.920 58.074 56.100 0.089 0.000 0.967 233 R CB -0.587 29.823 30.300 0.183 0.000 0.861 233 R HN 0.375 nan 8.270 nan 0.000 0.442 234 W N 1.195 122.426 121.300 -0.115 0.000 2.355 234 W HA -0.160 4.351 4.660 -0.248 0.000 0.309 234 W C 1.552 177.922 176.519 -0.248 0.000 1.206 234 W CA 1.408 58.655 57.345 -0.163 0.000 1.284 234 W CB -0.514 28.817 29.460 -0.214 0.000 1.145 234 W HN 0.057 nan 8.180 nan 0.000 0.502 235 L N 0.058 121.012 121.223 -0.448 0.000 2.043 235 L HA -0.264 3.934 4.340 -0.236 0.000 0.212 235 L C 2.448 179.025 176.870 -0.489 0.000 1.075 235 L CA 1.091 55.561 54.840 -0.617 0.000 0.752 235 L CB -1.182 40.601 42.059 -0.460 0.000 0.891 235 L HN 0.056 nan 8.230 nan 0.000 0.432 236 L N -0.074 120.896 121.223 -0.422 0.000 2.201 236 L HA -0.070 4.129 4.340 -0.236 0.000 0.212 236 L C 2.286 179.017 176.870 -0.232 0.000 1.105 236 L CA 1.751 56.400 54.840 -0.317 0.000 0.775 236 L CB -0.966 40.916 42.059 -0.295 0.000 0.913 236 L HN 0.161 nan 8.230 nan 0.000 0.440 237 G N -2.295 106.364 108.800 -0.235 0.000 2.838 237 G HA2 0.053 3.872 3.960 -0.236 0.000 0.210 237 G HA3 0.053 3.872 3.960 -0.236 0.000 0.210 237 G C 1.419 176.155 174.900 -0.275 0.000 1.153 237 G CA 0.433 45.420 45.100 -0.188 0.000 0.778 237 G HN 0.423 nan 8.290 nan 0.000 0.539 238 A N 0.084 122.621 122.820 -0.471 0.000 2.235 238 A HA 0.539 4.718 4.320 -0.236 0.000 0.208 238 A C 1.576 178.958 177.584 -0.336 0.000 1.172 238 A CA 1.258 52.968 52.037 -0.544 0.000 0.786 238 A CB -0.171 18.255 19.000 -0.957 0.000 0.804 238 A HN 0.484 nan 8.150 nan 0.000 0.479 239 G N -1.085 107.564 108.800 -0.252 0.000 3.387 239 G HA2 0.333 4.152 3.960 -0.236 0.000 0.194 239 G HA3 0.333 4.152 3.960 -0.236 0.000 0.194 239 G C 1.373 176.198 174.900 -0.125 0.000 1.417 239 G CA 0.809 45.800 45.100 -0.183 0.000 0.777 239 G HN 0.561 nan 8.290 nan 0.000 0.721 240 S N -0.786 114.852 115.700 -0.103 0.000 2.348 240 S HA 0.414 4.743 4.470 -0.236 0.000 0.219 240 S C 1.326 175.892 174.600 -0.058 0.000 1.033 240 S CA 1.267 59.423 58.200 -0.073 0.000 0.974 240 S CB -0.608 62.554 63.200 -0.063 0.000 0.868 240 S HN 2.407 nan 8.310 nan 0.000 0.459 241 G N 0.207 108.973 108.800 -0.057 0.000 2.785 241 G HA2 0.274 4.093 3.960 -0.236 0.000 0.686 241 G HA3 0.274 4.093 3.960 -0.236 0.000 0.686 241 G C 0.248 175.127 174.900 -0.035 0.000 1.155 241 G CA 0.201 45.277 45.100 -0.041 0.000 0.760 241 G HN 0.757 nan 8.290 nan 0.000 0.624 242 R N -0.176 120.307 120.500 -0.028 0.000 2.093 242 R HA 0.122 4.321 4.340 -0.236 0.000 0.224 242 R C 2.718 179.011 176.300 -0.012 0.000 1.101 242 R CA 2.984 59.072 56.100 -0.019 0.000 0.979 242 R CB -1.317 28.975 30.300 -0.012 0.000 0.877 242 R HN 1.816 nan 8.270 nan 0.000 0.441 243 C N -0.348 118.945 119.300 -0.012 0.000 2.511 243 C HA 0.425 4.744 4.460 -0.236 0.000 0.277 243 C C 2.106 177.086 174.990 -0.017 0.000 1.451 243 C CA 0.316 59.326 59.018 -0.013 0.000 1.735 243 C CB -0.751 26.982 27.740 -0.013 0.000 1.704 243 C HN 0.716 nan 8.230 nan 0.000 0.571 244 E N 0.192 120.380 120.200 -0.020 0.000 2.548 244 E HA 0.483 4.692 4.350 -0.236 0.000 0.206 244 E C 0.339 176.923 176.600 -0.025 0.000 1.005 244 E CA -0.290 56.096 56.400 -0.023 0.000 0.951 244 E CB -0.213 29.471 29.700 -0.027 0.000 1.035 244 E HN 0.763 nan 8.360 nan 0.000 0.470 245 L N 2.787 123.997 121.223 -0.022 0.000 2.410 245 L HA 0.219 4.417 4.340 -0.236 0.000 0.273 245 L C 1.180 178.039 176.870 -0.018 0.000 1.144 245 L CA -0.463 54.364 54.840 -0.021 0.000 0.863 245 L CB 1.132 43.183 42.059 -0.013 0.000 1.140 245 L HN 0.420 nan 8.230 nan 0.000 0.463 246 S N 2.245 117.932 115.700 -0.021 0.000 2.589 246 S HA 0.027 4.356 4.470 -0.236 0.000 0.265 246 S C 1.175 175.768 174.600 -0.012 0.000 1.342 246 S CA -0.257 57.932 58.200 -0.018 0.000 1.005 246 S CB 1.451 64.639 63.200 -0.021 0.000 0.909 246 S HN 0.535 nan 8.310 nan 0.000 0.555 247 V N 0.187 120.095 119.914 -0.009 0.000 2.515 247 V HA -0.097 3.881 4.120 -0.236 0.000 0.250 247 V C 2.178 178.270 176.094 -0.003 0.000 1.058 247 V CA 2.291 64.588 62.300 -0.004 0.000 1.064 247 V CB -1.158 30.663 31.823 -0.003 0.000 0.675 247 V HN 1.037 nan 8.190 nan 0.000 0.461 248 E N 0.298 120.494 120.200 -0.007 0.000 2.072 248 E HA -0.260 3.949 4.350 -0.236 0.000 0.191 248 E C 2.308 178.904 176.600 -0.006 0.000 0.985 248 E CA 1.520 57.916 56.400 -0.006 0.000 0.801 248 E CB -0.196 29.498 29.700 -0.010 0.000 0.750 248 E HN 0.722 nan 8.360 nan 0.000 0.452 249 K N 0.115 120.508 120.400 -0.013 0.000 2.057 249 K HA -0.115 4.064 4.320 -0.236 0.000 0.206 249 K C 2.316 178.912 176.600 -0.005 0.000 1.050 249 K CA 1.290 57.567 56.287 -0.016 0.000 0.935 249 K CB -0.219 32.262 32.500 -0.031 0.000 0.715 249 K HN -0.009 nan 8.250 nan 0.000 0.439 250 S N -0.143 115.556 115.700 -0.002 0.000 2.359 250 S HA -0.179 4.149 4.470 -0.236 0.000 0.223 250 S C 1.763 176.374 174.600 0.019 0.000 1.039 250 S CA 2.257 60.463 58.200 0.010 0.000 1.042 250 S CB -0.567 62.640 63.200 0.012 0.000 0.915 250 S HN 0.503 nan 8.310 nan 0.000 0.439 251 T N 1.490 116.053 114.554 0.015 0.000 2.746 251 T HA -0.051 4.158 4.350 -0.236 0.000 0.267 251 T C 1.862 176.576 174.700 0.023 0.000 1.039 251 T CA 1.452 63.563 62.100 0.019 0.000 1.142 251 T CB -0.540 68.336 68.868 0.013 0.000 0.866 251 T HN 0.271 nan 8.240 nan 0.000 0.444 252 V N 1.615 121.542 119.914 0.020 0.000 2.295 252 V HA -0.121 3.858 4.120 -0.236 0.000 0.246 252 V C 2.505 178.627 176.094 0.048 0.000 1.049 252 V CA 1.490 63.808 62.300 0.030 0.000 1.024 252 V CB -0.688 31.148 31.823 0.021 0.000 0.648 252 V HN 0.447 nan 8.190 nan 0.000 0.447 253 L N -0.624 120.621 121.223 0.037 0.000 2.083 253 L HA -0.184 4.014 4.340 -0.236 0.000 0.209 253 L C 2.775 179.667 176.870 0.037 0.000 1.083 253 L CA 1.299 56.165 54.840 0.042 0.000 0.752 253 L CB -0.689 41.378 42.059 0.014 0.000 0.899 253 L HN 0.344 nan 8.230 nan 0.000 0.433 254 Q N -0.592 119.227 119.800 0.032 0.000 2.084 254 Q HA -0.197 4.002 4.340 -0.236 0.000 0.202 254 Q C 2.472 178.495 176.000 0.039 0.000 0.978 254 Q CA 1.807 57.629 55.803 0.032 0.000 0.844 254 Q CB -0.391 28.375 28.738 0.046 0.000 0.898 254 Q HN 0.397 nan 8.270 nan 0.000 0.426 255 S N 0.667 116.394 115.700 0.046 0.000 2.368 255 S HA -0.168 4.160 4.470 -0.236 0.000 0.225 255 S C 1.722 176.374 174.600 0.086 0.000 1.030 255 S CA 1.163 59.393 58.200 0.051 0.000 0.999 255 S CB 0.024 63.250 63.200 0.043 0.000 0.844 255 S HN 0.344 nan 8.310 nan 0.000 0.459 256 E N 0.235 120.509 120.200 0.123 0.000 2.118 256 E HA -0.170 4.038 4.350 -0.236 0.000 0.195 256 E C 2.061 178.770 176.600 0.182 0.000 0.992 256 E CA 1.288 57.815 56.400 0.211 0.000 0.804 256 E CB -0.298 29.538 29.700 0.227 0.000 0.741 256 E HN 0.433 nan 8.360 nan 0.000 0.458 257 L N 1.687 122.957 121.223 0.079 0.000 2.017 257 L HA -0.173 4.025 4.340 -0.236 0.000 0.208 257 L C 2.008 178.895 176.870 0.028 0.000 1.073 257 L CA 1.848 56.691 54.840 0.005 0.000 0.745 257 L CB -0.315 41.694 42.059 -0.085 0.000 0.894 257 L HN -0.065 nan 8.230 nan 0.000 0.432 258 E N -0.387 119.836 120.200 0.038 0.000 2.110 258 E HA -0.141 4.068 4.350 -0.236 0.000 0.193 258 E C 2.266 178.892 176.600 0.042 0.000 0.988 258 E CA 1.339 57.760 56.400 0.035 0.000 0.804 258 E CB -0.359 29.356 29.700 0.025 0.000 0.745 258 E HN 0.527 nan 8.360 nan 0.000 0.458 259 S N 0.354 116.092 115.700 0.064 0.000 2.383 259 S HA -0.117 4.211 4.470 -0.236 0.000 0.227 259 S C 2.163 176.887 174.600 0.207 0.000 1.026 259 S CA 0.774 58.979 58.200 0.007 0.000 0.981 259 S CB -0.223 62.934 63.200 -0.071 0.000 0.818 259 S HN 0.338 nan 8.310 nan 0.000 0.472 260 C N 1.755 121.250 119.300 0.326 0.000 2.440 260 C HA 0.016 4.334 4.460 -0.236 0.000 0.278 260 C C 2.530 177.617 174.990 0.162 0.000 1.295 260 C CA 0.448 59.645 59.018 0.299 0.000 1.738 260 C CB -0.907 26.932 27.740 0.164 0.000 1.987 260 C HN 0.589 nan 8.230 nan 0.000 0.492 261 K N 1.022 121.481 120.400 0.099 0.000 2.057 261 K HA -0.124 4.054 4.320 -0.236 0.000 0.207 261 K C 2.353 179.008 176.600 0.092 0.000 1.049 261 K CA 1.945 58.289 56.287 0.095 0.000 0.931 261 K CB -0.340 32.209 32.500 0.081 0.000 0.714 261 K HN 0.649 nan 8.250 nan 0.000 0.440 262 E N 1.730 121.971 120.200 0.069 0.000 2.049 262 E HA -0.213 3.996 4.350 -0.236 0.000 0.198 262 E C 1.877 178.527 176.600 0.082 0.000 1.007 262 E CA 1.669 58.097 56.400 0.046 0.000 0.809 262 E CB -0.957 28.734 29.700 -0.015 0.000 0.749 262 E HN 0.209 nan 8.360 nan 0.000 0.450 263 L N 0.875 122.185 121.223 0.146 0.000 2.042 263 L HA -0.198 4.000 4.340 -0.236 0.000 0.210 263 L C 2.709 179.672 176.870 0.154 0.000 1.076 263 L CA 2.897 57.865 54.840 0.212 0.000 0.749 263 L CB -0.612 41.692 42.059 0.410 0.000 0.893 263 L HN 0.602 nan 8.230 nan 0.000 0.432 264 Q N -0.750 119.129 119.800 0.131 0.000 2.096 264 Q HA -0.246 3.952 4.340 -0.236 0.000 0.204 264 Q C 2.056 178.100 176.000 0.074 0.000 0.982 264 Q CA 1.905 57.765 55.803 0.095 0.000 0.850 264 Q CB -0.149 28.657 28.738 0.114 0.000 0.901 264 Q HN 0.641 nan 8.270 nan 0.000 0.422 265 E N 0.182 120.426 120.200 0.072 0.000 2.070 265 E HA -0.217 3.992 4.350 -0.236 0.000 0.197 265 E C 2.126 178.758 176.600 0.053 0.000 1.004 265 E CA 1.504 57.936 56.400 0.053 0.000 0.805 265 E CB -0.146 29.583 29.700 0.047 0.000 0.744 265 E HN 0.441 nan 8.360 nan 0.000 0.451 266 L N 0.364 121.627 121.223 0.067 0.000 2.156 266 L HA -0.077 4.122 4.340 -0.236 0.000 0.208 266 L C 0.827 177.742 176.870 0.074 0.000 1.095 266 L CA 0.779 55.661 54.840 0.070 0.000 0.770 266 L CB 0.089 42.200 42.059 0.086 0.000 0.914 266 L HN -0.084 nan 8.230 nan 0.000 0.439 267 E N -0.562 119.688 120.200 0.083 0.000 3.374 267 E HA 0.197 4.405 4.350 -0.236 0.000 0.223 267 E C -1.985 174.646 176.600 0.051 0.000 1.210 267 E CA -1.477 54.971 56.400 0.079 0.000 0.987 267 E CB 0.925 30.694 29.700 0.116 0.000 1.322 267 E HN 0.093 nan 8.360 nan 0.000 0.404 268 P HA -0.012 nan 4.420 nan 0.000 0.237 268 P C 0.914 178.210 177.300 -0.007 0.000 1.178 268 P CA 0.744 63.852 63.100 0.013 0.000 0.766 268 P CB 0.306 32.011 31.700 0.009 0.000 0.876 269 E N -0.467 119.733 120.200 -0.001 0.000 2.474 269 E HA 0.012 4.221 4.350 -0.236 0.000 0.195 269 E C 0.667 177.241 176.600 -0.043 0.000 1.039 269 E CA -0.187 56.201 56.400 -0.020 0.000 0.881 269 E CB -0.822 28.877 29.700 -0.003 0.000 0.970 269 E HN 0.100 nan 8.360 nan 0.000 0.486 270 N N 1.165 119.845 118.700 -0.034 0.000 2.402 270 N HA 0.038 4.636 4.740 -0.236 0.000 0.252 270 N C 0.941 176.334 175.510 -0.195 0.000 1.118 270 N CA 0.251 53.266 53.050 -0.058 0.000 0.945 270 N CB 1.388 39.886 38.487 0.018 0.000 1.147 270 N HN 0.352 nan 8.380 nan 0.000 0.495 271 K N 3.470 123.666 120.400 -0.341 0.000 2.228 271 K HA 0.032 4.210 4.320 -0.236 0.000 0.202 271 K C 1.365 177.601 176.600 -0.607 0.000 1.051 271 K CA 0.824 56.833 56.287 -0.465 0.000 0.960 271 K CB -0.230 31.942 32.500 -0.548 0.000 0.743 271 K HN 0.443 nan 8.250 nan 0.000 0.458 272 W N 0.655 121.579 121.300 -0.627 0.000 2.363 272 W HA -0.127 4.365 4.660 -0.280 0.000 0.296 272 W C 2.429 178.147 176.519 -1.334 0.000 1.212 272 W CA 0.612 57.295 57.345 -1.103 0.000 1.260 272 W CB -0.871 27.495 29.460 -1.823 0.000 1.131 272 W HN 0.298 nan 8.180 nan 0.000 0.530 273 C N 0.446 119.184 119.300 -0.936 0.000 2.446 273 C HA -0.133 4.186 4.460 -0.236 0.000 0.277 273 C C 2.579 177.355 174.990 -0.357 0.000 1.275 273 C CA 1.037 59.656 59.018 -0.665 0.000 1.727 273 C CB -1.312 26.271 27.740 -0.262 0.000 2.010 273 C HN 0.325 nan 8.230 nan 0.000 0.486 274 L N 0.380 121.441 121.223 -0.269 0.000 2.017 274 L HA -0.108 4.090 4.340 -0.236 0.000 0.208 274 L C 2.568 179.305 176.870 -0.222 0.000 1.073 274 L CA 1.133 55.888 54.840 -0.143 0.000 0.745 274 L CB -0.909 41.107 42.059 -0.071 0.000 0.894 274 L HN 0.350 nan 8.230 nan 0.000 0.432 275 L N -0.274 120.788 121.223 -0.270 0.000 2.042 275 L HA -0.186 4.012 4.340 -0.236 0.000 0.210 275 L C 2.439 179.201 176.870 -0.180 0.000 1.076 275 L CA 2.100 56.808 54.840 -0.219 0.000 0.749 275 L CB -0.837 41.106 42.059 -0.193 0.000 0.893 275 L HN 0.158 nan 8.230 nan 0.000 0.432 276 T N -0.315 114.113 114.554 -0.211 0.000 2.821 276 T HA -0.104 4.104 4.350 -0.236 0.000 0.267 276 T C 1.998 176.621 174.700 -0.128 0.000 1.046 276 T CA 1.673 63.713 62.100 -0.100 0.000 1.139 276 T CB -0.300 68.522 68.868 -0.076 0.000 0.871 276 T HN 0.305 nan 8.240 nan 0.000 0.454 277 I N 0.658 121.081 120.570 -0.245 0.000 2.208 277 I HA -0.174 3.854 4.170 -0.236 0.000 0.245 277 I C 2.208 178.086 176.117 -0.398 0.000 1.097 277 I CA 1.363 62.440 61.300 -0.372 0.000 1.363 277 I CB -0.357 37.261 38.000 -0.636 0.000 1.051 277 I HN 0.221 nan 8.210 nan 0.000 0.413 278 I N 0.209 120.560 120.570 -0.364 0.000 2.179 278 I HA -0.315 3.714 4.170 -0.236 0.000 0.242 278 I C 2.384 178.395 176.117 -0.176 0.000 1.088 278 I CA 1.532 62.659 61.300 -0.289 0.000 1.357 278 I CB -0.268 37.527 38.000 -0.342 0.000 1.051 278 I HN 0.190 nan 8.210 nan 0.000 0.409 279 L N -0.051 121.112 121.223 -0.100 0.000 2.131 279 L HA -0.211 3.987 4.340 -0.236 0.000 0.210 279 L C 2.478 179.290 176.870 -0.097 0.000 1.092 279 L CA 1.129 55.938 54.840 -0.051 0.000 0.759 279 L CB -0.469 41.608 42.059 0.030 0.000 0.903 279 L HN 0.283 nan 8.230 nan 0.000 0.435 280 L N -1.040 120.120 121.223 -0.104 0.000 2.056 280 L HA -0.219 3.980 4.340 -0.236 0.000 0.207 280 L C 2.671 179.421 176.870 -0.199 0.000 1.078 280 L CA 1.335 56.108 54.840 -0.111 0.000 0.749 280 L CB -0.337 41.671 42.059 -0.085 0.000 0.901 280 L HN 0.266 nan 8.230 nan 0.000 0.433 281 M N -1.149 118.265 119.600 -0.310 0.000 2.117 281 M HA -0.194 4.145 4.480 -0.236 0.000 0.262 281 M C 2.434 178.634 176.300 -0.166 0.000 1.065 281 M CA 1.518 56.575 55.300 -0.405 0.000 1.114 281 M CB -0.388 31.924 32.600 -0.481 0.000 1.361 281 M HN 0.142 nan 8.290 nan 0.000 0.408 282 R N 0.093 120.474 120.500 -0.198 0.000 2.105 282 R HA -0.089 4.110 4.340 -0.236 0.000 0.239 282 R C 2.160 178.376 176.300 -0.140 0.000 1.135 282 R CA 1.659 57.622 56.100 -0.228 0.000 0.967 282 R CB -0.676 29.376 30.300 -0.413 0.000 0.861 282 R HN 0.407 nan 8.270 nan 0.000 0.442 283 A N 0.460 123.210 122.820 -0.117 0.000 2.014 283 A HA -0.022 4.156 4.320 -0.236 0.000 0.218 283 A C 2.216 179.776 177.584 -0.040 0.000 1.163 283 A CA 0.756 52.745 52.037 -0.080 0.000 0.652 283 A CB -0.164 18.788 19.000 -0.081 0.000 0.808 283 A HN 0.153 nan 8.150 nan 0.000 0.449 284 L N -1.604 119.609 121.223 -0.017 0.000 2.130 284 L HA 0.131 4.330 4.340 -0.236 0.000 0.200 284 L C 0.195 177.133 176.870 0.113 0.000 1.075 284 L CA 0.863 55.739 54.840 0.060 0.000 0.768 284 L CB 0.306 42.422 42.059 0.095 0.000 0.933 284 L HN 0.300 nan 8.230 nan 0.000 0.451 285 D N -2.233 118.268 120.400 0.169 0.000 2.484 285 D HA 0.073 4.572 4.640 -0.236 0.000 0.223 285 D C -2.215 174.177 176.300 0.153 0.000 1.350 285 D CA -0.775 53.308 54.000 0.138 0.000 0.940 285 D CB 1.051 41.906 40.800 0.092 0.000 1.525 285 D HN -0.218 nan 8.370 nan 0.000 0.504 286 P HA -0.097 nan 4.420 nan 0.000 0.215 286 P C 1.884 179.220 177.300 0.059 0.000 1.157 286 P CA 0.902 64.020 63.100 0.030 0.000 0.874 286 P CB 0.462 32.144 31.700 -0.030 0.000 0.790 287 L N -1.887 119.362 121.223 0.044 0.000 2.044 287 L HA -0.113 4.086 4.340 -0.236 0.000 0.205 287 L C 2.412 179.284 176.870 0.002 0.000 1.075 287 L CA 0.838 55.696 54.840 0.030 0.000 0.747 287 L CB -1.056 41.027 42.059 0.040 0.000 0.903 287 L HN -0.023 nan 8.230 nan 0.000 0.435 288 L N -0.756 120.438 121.223 -0.049 0.000 2.079 288 L HA -0.220 3.978 4.340 -0.236 0.000 0.210 288 L C 1.638 178.361 176.870 -0.245 0.000 1.081 288 L CA 1.894 56.618 54.840 -0.193 0.000 0.752 288 L CB -0.457 41.401 42.059 -0.335 0.000 0.896 288 L HN 0.158 nan 8.230 nan 0.000 0.433 289 Y N -0.928 119.380 120.300 0.014 0.000 2.571 289 Y HA 0.148 4.566 4.550 -0.220 0.000 0.275 289 Y C 2.040 177.963 175.900 0.038 0.000 1.179 289 Y CA 0.055 58.167 58.100 0.020 0.000 1.242 289 Y CB -0.345 38.113 38.460 -0.003 0.000 1.126 289 Y HN 0.323 nan 8.280 nan 0.000 0.524 290 E N 1.364 121.649 120.200 0.142 0.000 2.070 290 E HA -0.306 3.903 4.350 -0.236 0.000 0.197 290 E C 2.497 179.182 176.600 0.142 0.000 1.004 290 E CA 2.210 58.687 56.400 0.128 0.000 0.805 290 E CB 0.218 29.963 29.700 0.075 0.000 0.744 290 E HN 0.483 nan 8.360 nan 0.000 0.451 291 K N 0.760 121.232 120.400 0.119 0.000 2.057 291 K HA -0.187 3.991 4.320 -0.236 0.000 0.207 291 K C 1.827 178.518 176.600 0.152 0.000 1.049 291 K CA 1.820 58.174 56.287 0.112 0.000 0.931 291 K CB -0.829 31.719 32.500 0.081 0.000 0.714 291 K HN 0.201 nan 8.250 nan 0.000 0.440 292 E N 0.063 120.384 120.200 0.201 0.000 2.150 292 E HA -0.055 4.153 4.350 -0.236 0.000 0.193 292 E C 2.333 179.113 176.600 0.300 0.000 0.985 292 E CA 1.619 58.176 56.400 0.262 0.000 0.814 292 E CB -0.357 29.526 29.700 0.305 0.000 0.752 292 E HN 0.570 nan 8.360 nan 0.000 0.466 293 T N 0.888 115.583 114.554 0.235 0.000 2.746 293 T HA -0.091 4.118 4.350 -0.236 0.000 0.267 293 T C 1.802 176.699 174.700 0.328 0.000 1.039 293 T CA 0.846 63.076 62.100 0.217 0.000 1.142 293 T CB -0.207 68.796 68.868 0.226 0.000 0.866 293 T HN 0.079 nan 8.240 nan 0.000 0.444 294 L N 0.662 122.068 121.223 0.304 0.000 2.056 294 L HA -0.132 4.067 4.340 -0.236 0.000 0.207 294 L C 2.909 179.910 176.870 0.219 0.000 1.078 294 L CA 1.334 56.350 54.840 0.294 0.000 0.749 294 L CB -0.587 41.577 42.059 0.175 0.000 0.901 294 L HN 0.326 nan 8.230 nan 0.000 0.433 295 Q N -0.928 118.959 119.800 0.145 0.000 2.061 295 Q HA -0.239 3.960 4.340 -0.236 0.000 0.204 295 Q C 2.158 178.126 176.000 -0.053 0.000 0.984 295 Q CA 1.894 57.715 55.803 0.029 0.000 0.846 295 Q CB -0.252 28.471 28.738 -0.025 0.000 0.902 295 Q HN 0.463 nan 8.270 nan 0.000 0.421 296 Y N -0.805 119.493 120.300 -0.004 0.000 2.224 296 Y HA -0.211 4.194 4.550 -0.242 0.000 0.289 296 Y C 1.885 177.713 175.900 -0.120 0.000 1.146 296 Y CA 1.059 59.103 58.100 -0.093 0.000 1.182 296 Y CB -0.133 38.225 38.460 -0.171 0.000 0.983 296 Y HN 0.077 nan 8.280 nan 0.000 0.524 297 F N -0.544 119.473 119.950 0.113 0.000 2.134 297 F HA -0.263 4.161 4.527 -0.172 0.000 0.299 297 F C 2.515 178.309 175.800 -0.010 0.000 1.097 297 F CA 1.690 59.712 58.000 0.036 0.000 1.264 297 F CB -0.843 38.166 39.000 0.015 0.000 1.001 297 F HN -0.131 nan 8.300 nan 0.000 0.479 298 S N -0.829 114.968 115.700 0.162 0.000 2.368 298 S HA -0.175 4.153 4.470 -0.236 0.000 0.225 298 S C 2.106 176.706 174.600 -0.000 0.000 1.030 298 S CA 1.806 60.040 58.200 0.057 0.000 0.999 298 S CB -0.656 62.556 63.200 0.021 0.000 0.844 298 S HN 0.383 nan 8.310 nan 0.000 0.459 299 T N 2.658 117.180 114.554 -0.053 0.000 2.708 299 T HA -0.035 4.173 4.350 -0.236 0.000 0.266 299 T C 1.767 176.434 174.700 -0.056 0.000 1.037 299 T CA 1.043 63.088 62.100 -0.090 0.000 1.146 299 T CB -0.441 68.309 68.868 -0.197 0.000 0.865 299 T HN 0.161 nan 8.240 nan 0.000 0.435 300 L N 1.375 122.578 121.223 -0.034 0.000 2.046 300 L HA 0.002 4.201 4.340 -0.236 0.000 0.208 300 L C 2.175 179.028 176.870 -0.029 0.000 1.077 300 L CA 1.760 56.573 54.840 -0.046 0.000 0.747 300 L CB -0.581 41.441 42.059 -0.062 0.000 0.896 300 L HN 0.094 nan 8.230 nan 0.000 0.432 301 K N -0.577 119.833 120.400 0.018 0.000 2.103 301 K HA -0.137 4.041 4.320 -0.236 0.000 0.207 301 K C 2.025 178.616 176.600 -0.016 0.000 1.048 301 K CA 1.313 57.607 56.287 0.011 0.000 0.930 301 K CB -0.362 32.156 32.500 0.030 0.000 0.716 301 K HN 0.485 nan 8.250 nan 0.000 0.444 302 A N 0.948 123.754 122.820 -0.023 0.000 1.930 302 A HA -0.092 4.087 4.320 -0.236 0.000 0.217 302 A C 2.323 179.882 177.584 -0.041 0.000 1.175 302 A CA 1.232 53.250 52.037 -0.031 0.000 0.627 302 A CB -0.384 18.596 19.000 -0.034 0.000 0.815 302 A HN 0.074 nan 8.150 nan 0.000 0.443 303 V N -0.197 119.684 119.914 -0.055 0.000 2.591 303 V HA -0.052 3.927 4.120 -0.236 0.000 0.249 303 V C 0.763 176.802 176.094 -0.091 0.000 1.053 303 V CA 1.866 64.123 62.300 -0.072 0.000 1.068 303 V CB -0.333 31.436 31.823 -0.089 0.000 0.689 303 V HN 0.572 nan 8.190 nan 0.000 0.462 304 D N -0.717 119.627 120.400 -0.094 0.000 2.607 304 D HA 0.217 4.715 4.640 -0.236 0.000 0.318 304 D C -1.480 174.782 176.300 -0.063 0.000 1.212 304 D CA -1.780 52.155 54.000 -0.110 0.000 0.861 304 D CB 1.074 41.765 40.800 -0.181 0.000 1.064 304 D HN 0.161 nan 8.370 nan 0.000 0.500 305 P HA -0.161 nan 4.420 nan 0.000 0.218 305 P C 1.620 178.909 177.300 -0.018 0.000 1.148 305 P CA 0.792 63.877 63.100 -0.025 0.000 0.822 305 P CB 0.222 31.908 31.700 -0.023 0.000 0.784 306 M N -1.432 118.153 119.600 -0.025 0.000 2.374 306 M HA -0.085 4.254 4.480 -0.236 0.000 0.264 306 M C 1.669 177.966 176.300 -0.004 0.000 1.067 306 M CA 1.353 56.644 55.300 -0.016 0.000 1.103 306 M CB -0.324 32.264 32.600 -0.020 0.000 1.402 306 M HN -0.207 nan 8.290 nan 0.000 0.444 307 R N -0.050 120.448 120.500 -0.003 0.000 2.388 307 R HA 0.265 4.463 4.340 -0.236 0.000 0.247 307 R C 1.702 178.052 176.300 0.084 0.000 0.931 307 R CA 0.223 56.352 56.100 0.048 0.000 1.082 307 R CB -0.636 29.683 30.300 0.031 0.000 1.135 307 R HN 0.268 nan 8.270 nan 0.000 0.525 308 A N 0.361 123.202 122.820 0.035 0.000 1.908 308 A HA -0.159 4.019 4.320 -0.236 0.000 0.218 308 A C 2.209 179.797 177.584 0.005 0.000 1.181 308 A CA 1.854 53.902 52.037 0.017 0.000 0.627 308 A CB -0.645 18.354 19.000 -0.002 0.000 0.818 308 A HN 0.352 nan 8.150 nan 0.000 0.445 309 A N -1.509 121.321 122.820 0.018 0.000 1.898 309 A HA -0.087 4.091 4.320 -0.236 0.000 0.216 309 A C 2.134 179.721 177.584 0.005 0.000 1.181 309 A CA 1.667 53.705 52.037 0.001 0.000 0.620 309 A CB -0.817 18.192 19.000 0.014 0.000 0.819 309 A HN 0.786 nan 8.150 nan 0.000 0.442 310 Y N 0.632 120.907 120.300 -0.042 0.000 2.128 310 Y HA -0.177 4.203 4.550 -0.284 0.000 0.284 310 Y C 1.861 177.728 175.900 -0.055 0.000 1.154 310 Y CA 1.904 59.979 58.100 -0.041 0.000 1.149 310 Y CB -0.397 38.049 38.460 -0.023 0.000 0.976 310 Y HN 0.210 nan 8.280 nan 0.000 0.505 311 L N -0.214 120.898 121.223 -0.184 0.000 2.093 311 L HA -0.188 4.011 4.340 -0.236 0.000 0.208 311 L C 2.114 178.765 176.870 -0.365 0.000 1.085 311 L CA 1.425 56.141 54.840 -0.207 0.000 0.755 311 L CB -0.590 41.525 42.059 0.094 0.000 0.904 311 L HN 0.138 nan 8.230 nan 0.000 0.435 312 D N -0.022 120.213 120.400 -0.276 0.000 2.117 312 D HA -0.177 4.321 4.640 -0.236 0.000 0.197 312 D C 1.812 177.893 176.300 -0.365 0.000 0.987 312 D CA 1.142 54.953 54.000 -0.315 0.000 0.829 312 D CB -0.153 40.537 40.800 -0.184 0.000 0.961 312 D HN 0.235 nan 8.370 nan 0.000 0.460 313 D N -0.130 120.077 120.400 -0.323 0.000 2.144 313 D HA -0.102 4.396 4.640 -0.236 0.000 0.200 313 D C 2.106 178.146 176.300 -0.433 0.000 0.978 313 D CA 0.229 54.049 54.000 -0.300 0.000 0.833 313 D CB -0.229 40.452 40.800 -0.198 0.000 0.961 313 D HN 0.117 nan 8.370 nan 0.000 0.470 314 L N 1.088 121.928 121.223 -0.638 0.000 2.017 314 L HA -0.107 4.092 4.340 -0.236 0.000 0.208 314 L C 2.285 178.591 176.870 -0.941 0.000 1.073 314 L CA 1.596 55.952 54.840 -0.807 0.000 0.745 314 L CB -0.400 41.161 42.059 -0.830 0.000 0.894 314 L HN -0.120 nan 8.230 nan 0.000 0.432 315 R N -0.913 118.975 120.500 -1.020 0.000 2.091 315 R HA -0.148 4.050 4.340 -0.236 0.000 0.238 315 R C 2.139 178.138 176.300 -0.502 0.000 1.136 315 R CA 1.834 57.283 56.100 -1.085 0.000 0.959 315 R CB -0.410 28.994 30.300 -1.492 0.000 0.856 315 R HN 0.438 nan 8.270 nan 0.000 0.437 316 S N 0.964 116.418 115.700 -0.409 0.000 2.370 316 S HA -0.159 4.170 4.470 -0.236 0.000 0.226 316 S C 1.762 176.272 174.600 -0.151 0.000 1.033 316 S CA 1.613 59.677 58.200 -0.226 0.000 1.011 316 S CB -0.196 62.891 63.200 -0.189 0.000 0.852 316 S HN 0.419 nan 8.310 nan 0.000 0.457 317 K N 0.782 121.062 120.400 -0.199 0.000 2.026 317 K HA -0.064 4.115 4.320 -0.236 0.000 0.208 317 K C 1.799 178.469 176.600 0.116 0.000 1.048 317 K CA 1.321 57.562 56.287 -0.077 0.000 0.929 317 K CB -0.345 32.072 32.500 -0.138 0.000 0.713 317 K HN 0.418 nan 8.250 nan 0.000 0.439 318 F N 1.210 121.141 119.950 -0.033 0.000 2.134 318 F HA -0.223 4.143 4.527 -0.269 0.000 0.299 318 F C 2.274 178.072 175.800 -0.003 0.000 1.097 318 F CA 0.396 58.403 58.000 0.011 0.000 1.264 318 F CB -0.180 38.867 39.000 0.079 0.000 1.001 318 F HN 0.009 nan 8.300 nan 0.000 0.479 319 L N -0.366 120.945 121.223 0.146 0.000 2.083 319 L HA -0.248 3.950 4.340 -0.236 0.000 0.209 319 L C 2.420 179.315 176.870 0.041 0.000 1.083 319 L CA 0.663 55.540 54.840 0.062 0.000 0.752 319 L CB -0.492 41.564 42.059 -0.005 0.000 0.899 319 L HN 0.188 nan 8.230 nan 0.000 0.433 320 L N -0.062 121.182 121.223 0.035 0.000 2.027 320 L HA -0.205 3.994 4.340 -0.236 0.000 0.206 320 L C 2.429 179.323 176.870 0.041 0.000 1.074 320 L CA 1.753 56.608 54.840 0.024 0.000 0.745 320 L CB -0.451 41.616 42.059 0.014 0.000 0.898 320 L HN 0.203 nan 8.230 nan 0.000 0.433 321 E N -0.623 119.622 120.200 0.075 0.000 2.097 321 E HA -0.254 3.954 4.350 -0.236 0.000 0.196 321 E C 1.851 178.477 176.600 0.044 0.000 1.000 321 E CA 1.410 57.851 56.400 0.069 0.000 0.804 321 E CB -0.244 29.515 29.700 0.099 0.000 0.740 321 E HN 0.521 nan 8.360 nan 0.000 0.454 322 N N 0.307 119.035 118.700 0.047 0.000 2.166 322 N HA -0.102 4.496 4.740 -0.236 0.000 0.186 322 N C 1.823 177.327 175.510 -0.010 0.000 1.019 322 N CA 0.971 54.033 53.050 0.020 0.000 0.856 322 N CB -0.335 38.168 38.487 0.027 0.000 0.993 322 N HN -0.030 nan 8.380 nan 0.000 0.426 323 S N 0.087 115.783 115.700 -0.006 0.000 2.356 323 S HA -0.061 4.267 4.470 -0.236 0.000 0.223 323 S C 2.188 176.777 174.600 -0.019 0.000 1.032 323 S CA 0.825 59.011 58.200 -0.023 0.000 1.005 323 S CB -0.294 62.898 63.200 -0.014 0.000 0.867 323 S HN 0.095 nan 8.310 nan 0.000 0.449 324 V N 2.199 122.115 119.914 0.003 0.000 2.343 324 V HA -0.174 3.804 4.120 -0.236 0.000 0.247 324 V C 2.173 178.280 176.094 0.023 0.000 1.051 324 V CA 1.568 63.876 62.300 0.014 0.000 1.036 324 V CB -0.775 31.061 31.823 0.023 0.000 0.654 324 V HN 0.410 nan 8.190 nan 0.000 0.451 325 L N -0.584 120.654 121.223 0.026 0.000 2.046 325 L HA -0.209 3.989 4.340 -0.236 0.000 0.208 325 L C 2.573 179.470 176.870 0.045 0.000 1.077 325 L CA 1.757 56.632 54.840 0.059 0.000 0.747 325 L CB -0.634 41.462 42.059 0.062 0.000 0.896 325 L HN 0.266 nan 8.230 nan 0.000 0.432 326 K N -0.682 119.655 120.400 -0.104 0.000 2.097 326 K HA -0.127 4.052 4.320 -0.236 0.000 0.206 326 K C 2.119 178.601 176.600 -0.198 0.000 1.049 326 K CA 1.163 57.234 56.287 -0.360 0.000 0.933 326 K CB -0.092 32.218 32.500 -0.315 0.000 0.717 326 K HN 0.169 nan 8.250 nan 0.000 0.442 327 M N 0.793 120.360 119.600 -0.055 0.000 2.374 327 M HA -0.105 4.233 4.480 -0.236 0.000 0.264 327 M C 1.419 177.762 176.300 0.072 0.000 1.067 327 M CA 1.459 56.761 55.300 0.004 0.000 1.103 327 M CB -0.478 32.123 32.600 0.002 0.000 1.402 327 M HN 0.171 nan 8.290 nan 0.000 0.444 328 E N -0.901 119.369 120.200 0.117 0.000 2.347 328 E HA -0.086 4.123 4.350 -0.236 0.000 0.196 328 E C -0.102 176.621 176.600 0.205 0.000 1.008 328 E CA 0.024 56.507 56.400 0.139 0.000 0.852 328 E CB -0.005 29.771 29.700 0.127 0.000 0.783 328 E HN 0.451 nan 8.360 nan 0.000 0.505 329 Y N 0.974 121.272 120.300 -0.003 0.000 2.717 329 Y HA -0.012 4.396 4.550 -0.237 0.000 0.330 329 Y C 1.030 176.928 175.900 -0.004 0.000 1.217 329 Y CA -0.794 57.303 58.100 -0.004 0.000 1.506 329 Y CB 0.409 38.866 38.460 -0.005 0.000 1.268 329 Y HN 0.026 nan 8.280 nan 0.000 0.561 330 A N 0.000 122.858 122.820 0.063 0.000 2.254 330 A HA 0.000 4.179 4.320 -0.236 0.000 0.244 330 A CA 0.000 52.057 52.037 0.033 0.000 0.836 330 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486