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 2pd9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHIYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.059 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N 0.391 116.084 115.700 -0.012 0.000 2.489 2 S HA 0.157 4.643 4.470 0.027 0.000 0.228 2 S C 0.769 175.382 174.600 0.022 0.000 0.995 2 S CA 0.685 58.873 58.200 -0.020 0.000 0.934 2 S CB -0.091 62.986 63.200 -0.205 0.000 0.771 2 S HN 0.708 nan 8.310 nan 0.000 0.522 3 R N -0.246 120.250 120.500 -0.008 0.000 2.854 3 R HA 0.693 5.049 4.340 0.027 0.000 0.271 3 R C -1.414 174.860 176.300 -0.044 0.000 0.994 3 R CA -0.767 55.312 56.100 -0.035 0.000 0.945 3 R CB 1.871 32.145 30.300 -0.043 0.000 1.194 3 R HN 0.298 nan 8.270 nan 0.000 0.476 4 I N 1.545 122.069 120.570 -0.077 0.000 2.569 4 I HA 0.320 4.506 4.170 0.027 0.000 0.296 4 I C -0.790 175.282 176.117 -0.076 0.000 1.028 4 I CA -1.012 60.245 61.300 -0.071 0.000 1.082 4 I CB 1.657 39.611 38.000 -0.076 0.000 1.264 4 I HN 0.429 nan 8.210 nan 0.000 0.429 5 L N 7.238 128.430 121.223 -0.050 0.000 2.319 5 L HA 0.259 4.615 4.340 0.027 0.000 0.280 5 L C -0.765 176.085 176.870 -0.033 0.000 1.099 5 L CA -0.499 54.320 54.840 -0.035 0.000 0.828 5 L CB 1.018 43.062 42.059 -0.024 0.000 1.150 5 L HN 0.523 nan 8.230 nan 0.000 0.442 6 L N 4.276 125.487 121.223 -0.019 0.000 2.421 6 L HA 0.170 4.527 4.340 0.027 0.000 0.263 6 L C 1.481 178.355 176.870 0.008 0.000 1.122 6 L CA 0.200 55.039 54.840 -0.002 0.000 0.804 6 L CB 1.052 43.130 42.059 0.030 0.000 1.150 6 L HN 0.627 nan 8.230 nan 0.000 0.457 7 N N 0.012 118.720 118.700 0.014 0.000 2.521 7 N HA -0.112 4.645 4.740 0.027 0.000 0.188 7 N C 0.341 175.870 175.510 0.032 0.000 1.146 7 N CA 0.372 53.434 53.050 0.020 0.000 0.893 7 N CB -0.123 38.376 38.487 0.020 0.000 0.975 7 N HN 0.671 nan 8.380 nan 0.000 0.451 8 N N 0.181 118.896 118.700 0.025 0.000 2.280 8 N HA 0.076 4.833 4.740 0.027 0.000 0.192 8 N C 1.153 176.663 175.510 0.001 0.000 1.109 8 N CA 0.642 53.696 53.050 0.006 0.000 0.855 8 N CB 0.159 38.632 38.487 -0.024 0.000 0.974 8 N HN 0.346 nan 8.380 nan 0.000 0.482 9 G N -0.947 107.859 108.800 0.010 0.000 2.176 9 G HA2 -0.187 3.790 3.960 0.027 0.000 0.253 9 G HA3 -0.187 3.790 3.960 0.027 0.000 0.253 9 G C 0.204 175.112 174.900 0.013 0.000 0.979 9 G CA 0.302 45.406 45.100 0.006 0.000 0.641 9 G HN 0.841 nan 8.290 nan 0.000 0.530 10 A N -0.409 122.431 122.820 0.032 0.000 2.269 10 A HA 0.829 5.165 4.320 0.027 0.000 0.319 10 A C 0.168 177.789 177.584 0.062 0.000 1.110 10 A CA -0.247 51.830 52.037 0.066 0.000 0.847 10 A CB 0.871 19.944 19.000 0.122 0.000 1.161 10 A HN 0.324 nan 8.150 nan 0.000 0.497 11 K N 0.458 120.898 120.400 0.067 0.000 2.206 11 K HA 0.521 4.857 4.320 0.027 0.000 0.264 11 K C -0.817 175.727 176.600 -0.093 0.000 0.967 11 K CA -0.018 56.264 56.287 -0.007 0.000 0.844 11 K CB 1.846 34.345 32.500 -0.002 0.000 1.099 11 K HN 0.737 nan 8.250 nan 0.000 0.441 12 M N 4.449 123.865 119.600 -0.308 0.000 2.243 12 M HA 0.392 4.888 4.480 0.027 0.000 0.324 12 M C -2.551 173.481 176.300 -0.446 0.000 1.031 12 M CA -2.144 52.665 55.300 -0.818 0.000 0.949 12 M CB 1.713 33.718 32.600 -0.992 0.000 1.615 12 M HN 0.225 nan 8.290 nan 0.000 0.430 13 P HA 0.032 nan 4.420 nan 0.000 0.267 13 P C 0.562 177.897 177.300 0.058 0.000 1.209 13 P CA 0.098 63.177 63.100 -0.035 0.000 0.763 13 P CB 0.113 31.895 31.700 0.137 0.000 0.816 14 I N 1.143 121.758 120.570 0.076 0.000 3.001 14 I HA 0.033 4.219 4.170 0.027 0.000 0.268 14 I C 0.263 176.449 176.117 0.115 0.000 1.267 14 I CA 1.007 62.350 61.300 0.072 0.000 1.472 14 I CB -0.125 37.888 38.000 0.021 0.000 1.089 14 I HN 0.102 nan 8.210 nan 0.000 0.468 15 L N 2.001 123.331 121.223 0.180 0.000 2.333 15 L HA 0.884 5.241 4.340 0.027 0.000 0.280 15 L C -0.176 176.821 176.870 0.212 0.000 1.004 15 L CA -0.320 54.602 54.840 0.136 0.000 0.820 15 L CB 1.341 43.417 42.059 0.029 0.000 1.247 15 L HN 0.135 nan 8.230 nan 0.000 0.416 16 G N 3.642 112.474 108.800 0.053 0.000 2.680 16 G HA2 0.551 4.527 3.960 0.027 0.000 0.290 16 G HA3 0.551 4.527 3.960 0.027 0.000 0.290 16 G C -2.076 172.906 174.900 0.137 0.000 1.355 16 G CA -0.763 44.233 45.100 -0.173 0.000 0.903 16 G HN 0.626 nan 8.290 nan 0.000 0.474 17 L N 1.465 122.751 121.223 0.105 0.000 2.264 17 L HA 0.700 5.057 4.340 0.027 0.000 0.289 17 L C 0.841 177.717 176.870 0.009 0.000 1.044 17 L CA -0.222 54.618 54.840 -0.001 0.000 0.807 17 L CB 0.871 42.787 42.059 -0.238 0.000 1.192 17 L HN 0.648 nan 8.230 nan 0.000 0.425 18 G N 1.952 110.778 108.800 0.044 0.000 2.503 18 G HA2 0.415 4.391 3.960 0.027 0.000 0.257 18 G HA3 0.415 4.391 3.960 0.027 0.000 0.257 18 G C 0.441 175.375 174.900 0.057 0.000 1.214 18 G CA 0.308 45.458 45.100 0.084 0.000 0.839 18 G HN 0.795 nan 8.290 nan 0.000 0.559 19 T N -2.709 111.906 114.554 0.102 0.000 3.087 19 T HA 0.057 4.423 4.350 0.027 0.000 0.283 19 T C 0.142 174.827 174.700 -0.026 0.000 0.956 19 T CA -0.523 61.625 62.100 0.080 0.000 0.894 19 T CB -0.078 68.898 68.868 0.179 0.000 1.160 19 T HN 0.451 nan 8.240 nan 0.000 0.532 20 W N 3.943 124.922 121.300 -0.535 0.000 2.308 20 W HA 0.430 5.109 4.660 0.032 0.000 0.324 20 W C 0.491 176.789 176.519 -0.369 0.000 1.387 20 W CA -0.430 56.381 57.345 -0.890 0.000 1.250 20 W CB 0.064 28.895 29.460 -1.049 0.000 1.257 20 W HN 0.418 nan 8.180 nan 0.000 0.554 21 K N 2.210 122.341 120.400 -0.449 0.000 3.512 21 K HA -0.186 4.150 4.320 0.027 0.000 0.309 21 K C 0.186 176.647 176.600 -0.231 0.000 1.350 21 K CA 0.982 56.995 56.287 -0.457 0.000 0.960 21 K CB -1.908 30.119 32.500 -0.788 0.000 1.290 21 K HN 0.370 nan 8.250 nan 0.000 0.454 22 S N 2.303 117.924 115.700 -0.132 0.000 2.455 22 S HA 0.226 4.712 4.470 0.027 0.000 0.278 22 S C -2.152 172.425 174.600 -0.038 0.000 1.216 22 S CA -0.893 57.261 58.200 -0.077 0.000 1.055 22 S CB 0.676 63.851 63.200 -0.041 0.000 0.939 22 S HN -0.000 nan 8.310 nan 0.000 0.494 23 P HA 0.100 nan 4.420 nan 0.000 0.269 23 P C -1.706 175.593 177.300 -0.002 0.000 1.209 23 P CA -1.280 61.807 63.100 -0.022 0.000 0.776 23 P CB 0.152 31.833 31.700 -0.031 0.000 0.876 24 P HA -0.137 nan 4.420 nan 0.000 0.218 24 P C 1.245 178.551 177.300 0.010 0.000 1.148 24 P CA 1.715 64.828 63.100 0.021 0.000 0.822 24 P CB -0.320 31.398 31.700 0.030 0.000 0.784 25 G N -0.715 108.087 108.800 0.003 0.000 2.985 25 G HA2 -0.090 3.886 3.960 0.027 0.000 0.209 25 G HA3 -0.090 3.886 3.960 0.027 0.000 0.209 25 G C 1.317 176.212 174.900 -0.007 0.000 1.165 25 G CA 0.123 45.223 45.100 -0.001 0.000 0.776 25 G HN 0.331 nan 8.290 nan 0.000 0.541 26 Q N -0.970 118.823 119.800 -0.012 0.000 2.280 26 Q HA 0.242 4.598 4.340 0.027 0.000 0.244 26 Q C 2.113 178.101 176.000 -0.021 0.000 0.847 26 Q CA -0.139 55.652 55.803 -0.019 0.000 0.945 26 Q CB 0.800 29.521 28.738 -0.028 0.000 1.115 26 Q HN 0.251 nan 8.270 nan 0.000 0.513 27 V N 0.460 120.366 119.914 -0.013 0.000 2.719 27 V HA -0.160 3.976 4.120 0.027 0.000 0.252 27 V C 1.774 177.860 176.094 -0.014 0.000 1.065 27 V CA 1.981 64.273 62.300 -0.013 0.000 1.086 27 V CB -0.023 31.804 31.823 0.007 0.000 0.700 27 V HN 0.374 nan 8.190 nan 0.000 0.467 28 T N -0.036 114.513 114.554 -0.008 0.000 2.708 28 T HA -0.228 4.139 4.350 0.027 0.000 0.266 28 T C 1.761 176.449 174.700 -0.020 0.000 1.037 28 T CA 1.984 64.078 62.100 -0.010 0.000 1.146 28 T CB -0.219 68.647 68.868 -0.004 0.000 0.865 28 T HN 0.709 nan 8.240 nan 0.000 0.435 29 E N 0.955 121.143 120.200 -0.021 0.000 2.106 29 E HA -0.108 4.258 4.350 0.027 0.000 0.192 29 E C 2.386 178.963 176.600 -0.040 0.000 0.984 29 E CA 0.946 57.331 56.400 -0.026 0.000 0.806 29 E CB -0.208 29.480 29.700 -0.022 0.000 0.750 29 E HN 0.465 nan 8.360 nan 0.000 0.458 30 A N 0.663 123.455 122.820 -0.047 0.000 1.883 30 A HA -0.146 4.191 4.320 0.027 0.000 0.217 30 A C 2.397 179.919 177.584 -0.103 0.000 1.186 30 A CA 1.618 53.610 52.037 -0.074 0.000 0.624 30 A CB -0.682 18.274 19.000 -0.074 0.000 0.822 30 A HN 0.234 nan 8.150 nan 0.000 0.444 31 V N -0.092 119.775 119.914 -0.080 0.000 2.453 31 V HA -0.224 3.913 4.120 0.027 0.000 0.247 31 V C 2.404 178.456 176.094 -0.069 0.000 1.048 31 V CA 2.209 64.459 62.300 -0.084 0.000 1.049 31 V CB -0.655 31.143 31.823 -0.041 0.000 0.672 31 V HN 0.531 nan 8.190 nan 0.000 0.457 32 K N -0.137 120.235 120.400 -0.048 0.000 2.026 32 K HA -0.140 4.197 4.320 0.027 0.000 0.208 32 K C 2.092 178.666 176.600 -0.042 0.000 1.048 32 K CA 1.456 57.721 56.287 -0.036 0.000 0.929 32 K CB -0.442 32.042 32.500 -0.025 0.000 0.713 32 K HN 0.300 nan 8.250 nan 0.000 0.439 33 V N 1.406 121.289 119.914 -0.051 0.000 2.343 33 V HA -0.285 3.852 4.120 0.027 0.000 0.247 33 V C 2.343 178.401 176.094 -0.061 0.000 1.051 33 V CA 2.046 64.318 62.300 -0.046 0.000 1.036 33 V CB -0.724 31.074 31.823 -0.042 0.000 0.654 33 V HN 0.388 nan 8.190 nan 0.000 0.451 34 A N 0.047 122.786 122.820 -0.134 0.000 1.865 34 A HA -0.225 4.111 4.320 0.027 0.000 0.217 34 A C 2.178 179.741 177.584 -0.034 0.000 1.191 34 A CA 2.244 54.142 52.037 -0.231 0.000 0.623 34 A CB -0.607 18.042 19.000 -0.585 0.000 0.826 34 A HN 0.507 nan 8.150 nan 0.000 0.444 35 I N -0.193 120.353 120.570 -0.039 0.000 2.226 35 I HA -0.236 3.951 4.170 0.027 0.000 0.245 35 I C 1.817 177.916 176.117 -0.030 0.000 1.100 35 I CA 1.438 62.733 61.300 -0.008 0.000 1.374 35 I CB -0.513 37.486 38.000 -0.002 0.000 1.057 35 I HN 0.246 nan 8.210 nan 0.000 0.413 36 D N 0.444 120.826 120.400 -0.030 0.000 2.149 36 D HA -0.132 4.524 4.640 0.027 0.000 0.198 36 D C 1.950 178.222 176.300 -0.045 0.000 0.990 36 D CA 1.238 55.220 54.000 -0.029 0.000 0.839 36 D CB -0.066 40.723 40.800 -0.019 0.000 0.948 36 D HN 0.184 nan 8.370 nan 0.000 0.460 37 V N -1.137 118.740 119.914 -0.062 0.000 3.647 37 V HA 0.353 4.489 4.120 0.027 0.000 0.279 37 V C 1.531 177.415 176.094 -0.349 0.000 1.314 37 V CA 0.712 62.953 62.300 -0.099 0.000 1.125 37 V CB 0.596 32.414 31.823 -0.008 0.000 0.907 37 V HN 0.375 nan 8.190 nan 0.000 0.434 38 G N -1.268 107.279 108.800 -0.423 0.000 2.227 38 G HA2 -0.200 3.776 3.960 0.027 0.000 0.168 38 G HA3 -0.200 3.776 3.960 0.027 0.000 0.168 38 G C -0.115 174.363 174.900 -0.702 0.000 1.006 38 G CA -0.619 44.114 45.100 -0.611 0.000 0.684 38 G HN 0.346 nan 8.290 nan 0.000 0.489 39 Y N 0.977 120.858 120.300 -0.698 0.000 2.497 39 Y HA 0.538 5.105 4.550 0.027 0.000 0.334 39 Y C 1.730 177.625 175.900 -0.008 0.000 1.199 39 Y CA 0.058 58.037 58.100 -0.202 0.000 1.425 39 Y CB 0.657 39.073 38.460 -0.073 0.000 1.291 39 Y HN -0.005 nan 8.280 nan 0.000 0.562 40 R N 1.072 121.749 120.500 0.295 0.000 2.549 40 R HA 0.080 4.436 4.340 0.027 0.000 0.344 40 R C -0.686 175.825 176.300 0.352 0.000 0.979 40 R CA -0.062 56.189 56.100 0.252 0.000 1.140 40 R CB 0.122 30.541 30.300 0.198 0.000 1.377 40 R HN 0.791 nan 8.270 nan 0.000 0.541 41 H N 0.413 119.651 119.070 0.279 0.000 2.689 41 H HA 0.420 4.992 4.556 0.027 0.000 0.346 41 H C -1.054 174.434 175.328 0.267 0.000 1.037 41 H CA -0.674 55.551 56.048 0.295 0.000 1.234 41 H CB 1.418 31.334 29.762 0.256 0.000 1.572 41 H HN -0.184 nan 8.280 nan 0.000 0.524 42 I N 4.214 125.032 120.570 0.414 0.000 2.436 42 I HA 0.120 4.306 4.170 0.027 0.000 0.289 42 I C -0.436 175.854 176.117 0.287 0.000 1.010 42 I CA -0.553 60.879 61.300 0.219 0.000 1.098 42 I CB 1.458 39.544 38.000 0.143 0.000 1.266 42 I HN 0.726 nan 8.210 nan 0.000 0.434 43 D N 5.211 125.723 120.400 0.187 0.000 2.274 43 D HA 0.520 5.177 4.640 0.027 0.000 0.239 43 D C -0.808 175.639 176.300 0.245 0.000 1.104 43 D CA 0.096 54.239 54.000 0.239 0.000 0.840 43 D CB 0.979 41.907 40.800 0.213 0.000 1.100 43 D HN 0.521 nan 8.370 nan 0.000 0.477 44 C N 2.830 122.246 119.300 0.193 0.000 2.771 44 C HA 1.043 5.519 4.460 0.027 0.000 0.333 44 C C -0.315 174.604 174.990 -0.119 0.000 1.267 44 C CA -0.616 58.487 59.018 0.143 0.000 1.721 44 C CB 0.952 28.750 27.740 0.096 0.000 2.222 44 C HN 0.795 nan 8.230 nan 0.000 0.485 45 A N -0.825 121.763 122.820 -0.386 0.000 2.594 45 A HA 0.586 4.922 4.320 0.027 0.000 0.296 45 A C -0.061 177.334 177.584 -0.315 0.000 1.061 45 A CA -0.262 51.440 52.037 -0.560 0.000 0.689 45 A CB 0.236 18.545 19.000 -1.151 0.000 1.280 45 A HN 1.065 nan 8.150 nan 0.000 0.406 46 H N 1.964 120.917 119.070 -0.195 0.000 2.387 46 H HA -0.148 4.424 4.556 0.028 0.000 0.299 46 H C 1.492 176.675 175.328 -0.241 0.000 1.099 46 H CA 2.941 58.911 56.048 -0.130 0.000 1.315 46 H CB -0.062 29.659 29.762 -0.069 0.000 1.380 46 H HN 0.673 nan 8.280 nan 0.000 0.513 47 I N -2.059 118.186 120.570 -0.541 0.000 3.176 47 I HA -0.103 4.083 4.170 0.027 0.000 0.275 47 I C 0.857 176.840 176.117 -0.224 0.000 1.298 47 I CA 0.606 61.392 61.300 -0.857 0.000 1.445 47 I CB -0.465 36.678 38.000 -1.429 0.000 1.075 47 I HN 0.067 nan 8.210 nan 0.000 0.482 48 Y N 1.734 121.965 120.300 -0.114 0.000 2.583 48 Y HA 0.097 4.665 4.550 0.029 0.000 0.293 48 Y C 1.262 177.194 175.900 0.052 0.000 1.157 48 Y CA -0.508 57.630 58.100 0.064 0.000 1.315 48 Y CB -1.128 37.420 38.460 0.147 0.000 1.021 48 Y HN 0.427 nan 8.280 nan 0.000 0.536 49 Q N 0.227 120.084 119.800 0.096 0.000 2.494 49 Q HA -0.294 4.063 4.340 0.027 0.000 0.266 49 Q C 0.161 176.217 176.000 0.092 0.000 1.053 49 Q CA 1.037 56.882 55.803 0.070 0.000 1.029 49 Q CB -2.238 26.575 28.738 0.125 0.000 1.423 49 Q HN 0.898 nan 8.270 nan 0.000 0.516 50 N N -2.508 116.259 118.700 0.112 0.000 2.167 50 N HA 0.118 4.874 4.740 0.027 0.000 0.234 50 N C 0.551 176.116 175.510 0.091 0.000 1.312 50 N CA -0.372 52.738 53.050 0.101 0.000 0.861 50 N CB 0.483 39.038 38.487 0.112 0.000 1.217 50 N HN 0.106 nan 8.380 nan 0.000 0.504 51 E N 1.247 121.499 120.200 0.087 0.000 2.110 51 E HA -0.193 4.174 4.350 0.027 0.000 0.193 51 E C 1.215 177.849 176.600 0.056 0.000 0.988 51 E CA 0.966 57.412 56.400 0.076 0.000 0.804 51 E CB -0.055 29.693 29.700 0.080 0.000 0.745 51 E HN 0.341 nan 8.360 nan 0.000 0.458 52 N N 1.270 120.004 118.700 0.056 0.000 2.069 52 N HA -0.206 4.550 4.740 0.027 0.000 0.191 52 N C 1.475 177.003 175.510 0.030 0.000 1.031 52 N CA 1.583 54.657 53.050 0.040 0.000 0.852 52 N CB 0.037 38.550 38.487 0.043 0.000 1.018 52 N HN 0.073 nan 8.380 nan 0.000 0.423 53 E N -0.755 119.466 120.200 0.035 0.000 2.150 53 E HA -0.036 4.331 4.350 0.027 0.000 0.193 53 E C 2.035 178.649 176.600 0.022 0.000 0.985 53 E CA 0.534 56.950 56.400 0.026 0.000 0.814 53 E CB -0.112 29.605 29.700 0.028 0.000 0.752 53 E HN 0.114 nan 8.360 nan 0.000 0.466 54 V N 0.524 120.457 119.914 0.033 0.000 2.295 54 V HA -0.220 3.916 4.120 0.027 0.000 0.246 54 V C 2.251 178.353 176.094 0.014 0.000 1.049 54 V CA 2.068 64.385 62.300 0.029 0.000 1.024 54 V CB -1.025 30.828 31.823 0.051 0.000 0.648 54 V HN 0.461 nan 8.190 nan 0.000 0.447 55 G N -0.390 108.418 108.800 0.013 0.000 2.442 55 G HA2 -0.214 3.763 3.960 0.027 0.000 0.219 55 G HA3 -0.214 3.763 3.960 0.027 0.000 0.219 55 G C 1.672 176.569 174.900 -0.005 0.000 1.141 55 G CA 1.207 46.306 45.100 -0.002 0.000 0.763 55 G HN 0.389 nan 8.290 nan 0.000 0.554 56 V N 1.460 121.374 119.914 0.001 0.000 2.343 56 V HA -0.156 3.981 4.120 0.027 0.000 0.247 56 V C 3.298 179.389 176.094 -0.005 0.000 1.051 56 V CA 2.036 64.335 62.300 -0.002 0.000 1.036 56 V CB -0.809 31.015 31.823 0.002 0.000 0.654 56 V HN 0.495 nan 8.190 nan 0.000 0.451 57 A N 0.035 122.852 122.820 -0.005 0.000 1.877 57 A HA -0.167 4.170 4.320 0.027 0.000 0.216 57 A C 2.172 179.749 177.584 -0.010 0.000 1.186 57 A CA 1.922 53.953 52.037 -0.009 0.000 0.620 57 A CB -0.542 18.451 19.000 -0.012 0.000 0.822 57 A HN 0.487 nan 8.150 nan 0.000 0.443 58 I N -0.640 119.924 120.570 -0.010 0.000 2.151 58 I HA -0.330 3.856 4.170 0.027 0.000 0.243 58 I C 2.795 178.901 176.117 -0.018 0.000 1.080 58 I CA 2.004 63.295 61.300 -0.014 0.000 1.339 58 I CB -0.365 37.623 38.000 -0.021 0.000 1.039 58 I HN 0.434 nan 8.210 nan 0.000 0.409 59 Q N 1.271 121.059 119.800 -0.020 0.000 2.124 59 Q HA -0.275 4.081 4.340 0.027 0.000 0.202 59 Q C 1.997 177.988 176.000 -0.014 0.000 0.977 59 Q CA 2.085 57.876 55.803 -0.020 0.000 0.850 59 Q CB -0.276 28.450 28.738 -0.019 0.000 0.901 59 Q HN 0.554 nan 8.270 nan 0.000 0.429 60 E N -0.681 119.513 120.200 -0.011 0.000 2.077 60 E HA -0.212 4.154 4.350 0.027 0.000 0.193 60 E C 1.438 178.033 176.600 -0.008 0.000 0.989 60 E CA 1.100 57.495 56.400 -0.009 0.000 0.800 60 E CB 0.050 29.745 29.700 -0.008 0.000 0.746 60 E HN 0.123 nan 8.360 nan 0.000 0.452 61 K N 0.408 120.803 120.400 -0.008 0.000 2.155 61 K HA -0.034 4.303 4.320 0.027 0.000 0.203 61 K C 2.260 178.857 176.600 -0.005 0.000 1.052 61 K CA 0.554 56.837 56.287 -0.006 0.000 0.948 61 K CB -0.207 32.290 32.500 -0.006 0.000 0.728 61 K HN 0.286 nan 8.250 nan 0.000 0.448 62 L N 0.416 121.634 121.223 -0.008 0.000 2.046 62 L HA -0.102 4.254 4.340 0.027 0.000 0.208 62 L C 2.801 179.667 176.870 -0.006 0.000 1.077 62 L CA 1.207 56.043 54.840 -0.008 0.000 0.747 62 L CB -0.386 41.664 42.059 -0.015 0.000 0.896 62 L HN 0.149 nan 8.230 nan 0.000 0.432 63 R N 0.659 121.154 120.500 -0.007 0.000 2.081 63 R HA -0.168 4.188 4.340 0.027 0.000 0.235 63 R C 1.913 178.211 176.300 -0.004 0.000 1.131 63 R CA 1.529 57.626 56.100 -0.006 0.000 0.960 63 R CB -0.075 30.221 30.300 -0.006 0.000 0.856 63 R HN 0.408 nan 8.270 nan 0.000 0.436 64 E N 0.496 120.694 120.200 -0.004 0.000 2.478 64 E HA -0.113 4.253 4.350 0.027 0.000 0.198 64 E C -0.157 176.443 176.600 -0.001 0.000 1.046 64 E CA 0.217 56.615 56.400 -0.003 0.000 0.870 64 E CB 0.192 29.890 29.700 -0.003 0.000 0.818 64 E HN 0.327 nan 8.360 nan 0.000 0.527 65 Q N -0.984 118.816 119.800 -0.000 0.000 2.475 65 Q HA -0.213 4.143 4.340 0.027 0.000 0.280 65 Q C 0.975 176.976 176.000 0.002 0.000 1.234 65 Q CA 0.274 56.078 55.803 0.002 0.000 0.873 65 Q CB -2.015 26.724 28.738 0.002 0.000 1.256 65 Q HN 0.223 nan 8.270 nan 0.000 0.475 66 V N -0.901 119.014 119.914 0.001 0.000 2.515 66 V HA -0.108 4.028 4.120 0.027 0.000 0.250 66 V C 1.124 177.221 176.094 0.004 0.000 1.058 66 V CA 1.818 64.119 62.300 0.001 0.000 1.064 66 V CB 0.188 32.010 31.823 -0.002 0.000 0.675 66 V HN 0.437 nan 8.190 nan 0.000 0.461 67 V N -3.490 116.429 119.914 0.007 0.000 3.147 67 V HA 0.587 4.723 4.120 0.027 0.000 0.306 67 V C -0.927 175.176 176.094 0.015 0.000 1.209 67 V CA -1.394 60.915 62.300 0.015 0.000 1.023 67 V CB 2.213 34.048 31.823 0.021 0.000 1.059 67 V HN 0.066 nan 8.190 nan 0.000 0.435 68 K N 0.590 121.003 120.400 0.022 0.000 2.118 68 K HA 0.521 4.858 4.320 0.027 0.000 0.254 68 K C 0.724 177.342 176.600 0.030 0.000 0.961 68 K CA -0.940 55.361 56.287 0.024 0.000 0.876 68 K CB 1.921 34.438 32.500 0.027 0.000 1.077 68 K HN 0.773 nan 8.250 nan 0.000 0.440 69 R N 2.141 122.656 120.500 0.026 0.000 2.117 69 R HA -0.181 4.176 4.340 0.027 0.000 0.243 69 R C 1.515 177.857 176.300 0.071 0.000 1.143 69 R CA 2.071 58.183 56.100 0.021 0.000 0.968 69 R CB -0.134 30.174 30.300 0.014 0.000 0.863 69 R HN 0.728 nan 8.270 nan 0.000 0.444 70 E N 0.199 120.454 120.200 0.091 0.000 2.265 70 E HA -0.205 4.162 4.350 0.027 0.000 0.196 70 E C 0.972 177.633 176.600 0.101 0.000 0.996 70 E CA 1.355 57.821 56.400 0.109 0.000 0.832 70 E CB -0.197 29.548 29.700 0.075 0.000 0.756 70 E HN 0.592 nan 8.360 nan 0.000 0.491 71 E N 0.587 120.837 120.200 0.084 0.000 2.442 71 E HA 0.148 4.514 4.350 0.027 0.000 0.195 71 E C 0.478 177.150 176.600 0.121 0.000 1.030 71 E CA -0.069 56.386 56.400 0.090 0.000 0.869 71 E CB 0.257 29.995 29.700 0.064 0.000 0.857 71 E HN 0.214 nan 8.360 nan 0.000 0.505 72 L N 0.628 121.918 121.223 0.111 0.000 2.379 72 L HA 0.351 4.708 4.340 0.027 0.000 0.269 72 L C -0.544 176.428 176.870 0.170 0.000 1.084 72 L CA -0.681 54.238 54.840 0.131 0.000 0.802 72 L CB 0.819 42.914 42.059 0.059 0.000 1.175 72 L HN -0.045 nan 8.230 nan 0.000 0.448 73 F N 3.900 123.891 119.950 0.069 0.000 2.532 73 F HA 0.472 5.015 4.527 0.027 0.000 0.365 73 F C -0.657 175.179 175.800 0.060 0.000 1.112 73 F CA -0.628 57.392 58.000 0.034 0.000 1.082 73 F CB 0.693 39.675 39.000 -0.031 0.000 1.319 73 F HN 0.086 nan 8.300 nan 0.000 0.457 74 I N 6.500 126.993 120.570 -0.128 0.000 2.354 74 I HA 0.439 4.626 4.170 0.027 0.000 0.292 74 I C -0.485 175.603 176.117 -0.049 0.000 0.989 74 I CA -1.002 60.293 61.300 -0.008 0.000 1.188 74 I CB 1.289 39.245 38.000 -0.074 0.000 1.342 74 I HN 0.108 nan 8.210 nan 0.000 0.457 75 V N 5.078 125.065 119.914 0.123 0.000 2.555 75 V HA 0.686 4.823 4.120 0.027 0.000 0.302 75 V C 0.107 176.273 176.094 0.120 0.000 1.038 75 V CA -0.346 62.035 62.300 0.135 0.000 0.887 75 V CB 1.923 33.905 31.823 0.265 0.000 0.991 75 V HN 0.907 nan 8.190 nan 0.000 0.434 76 S N 3.575 119.357 115.700 0.136 0.000 2.794 76 S HA 0.780 5.266 4.470 0.027 0.000 0.299 76 S C -1.557 173.092 174.600 0.083 0.000 1.179 76 S CA -0.813 57.460 58.200 0.121 0.000 0.838 76 S CB 2.109 65.403 63.200 0.156 0.000 1.206 76 S HN 0.718 nan 8.310 nan 0.000 0.523 77 K N 0.992 121.366 120.400 -0.043 0.000 2.498 77 K HA 0.458 4.795 4.320 0.027 0.000 0.254 77 K C -1.703 174.762 176.600 -0.225 0.000 0.933 77 K CA -0.772 55.330 56.287 -0.309 0.000 0.806 77 K CB 1.993 34.244 32.500 -0.414 0.000 1.301 77 K HN 0.444 nan 8.250 nan 0.000 0.432 78 L N 3.273 124.219 121.223 -0.461 0.000 2.315 78 L HA 0.248 4.604 4.340 0.027 0.000 0.283 78 L C -0.266 176.730 176.870 0.209 0.000 1.089 78 L CA -0.084 54.671 54.840 -0.141 0.000 0.833 78 L CB 0.262 42.141 42.059 -0.301 0.000 1.170 78 L HN 0.643 nan 8.230 nan 0.000 0.442 79 W N 5.814 127.220 121.300 0.177 0.000 2.126 79 W HA 0.064 4.747 4.660 0.039 0.000 0.346 79 W C 0.938 177.515 176.519 0.095 0.000 1.279 79 W CA -0.865 56.563 57.345 0.139 0.000 1.259 79 W CB 1.213 30.734 29.460 0.102 0.000 1.133 79 W HN 0.688 nan 8.180 nan 0.000 0.592 80 C N 1.512 119.818 119.300 -1.655 0.000 2.403 80 C HA -0.236 4.241 4.460 0.027 0.000 0.279 80 C C 2.500 176.836 174.990 -1.091 0.000 1.269 80 C CA 1.992 59.934 59.018 -1.792 0.000 1.774 80 C CB -1.859 23.955 27.740 -3.210 0.000 1.993 80 C HN 0.752 nan 8.230 nan 0.000 0.496 81 T N -3.425 110.734 114.554 -0.658 0.000 3.148 81 T HA 0.028 4.394 4.350 0.027 0.000 0.253 81 T C 0.538 174.978 174.700 -0.434 0.000 1.134 81 T CA 0.648 62.530 62.100 -0.364 0.000 1.051 81 T CB -0.494 68.256 68.868 -0.198 0.000 0.959 81 T HN 0.628 nan 8.240 nan 0.000 0.525 82 Y N -0.315 120.014 120.300 0.049 0.000 2.706 82 Y HA 0.419 4.984 4.550 0.026 0.000 0.255 82 Y C 1.648 177.644 175.900 0.159 0.000 1.163 82 Y CA -1.330 56.838 58.100 0.112 0.000 1.174 82 Y CB -0.428 38.106 38.460 0.124 0.000 1.200 82 Y HN 0.416 nan 8.280 nan 0.000 0.544 83 H N -0.414 118.669 119.070 0.023 0.000 2.546 83 H HA -0.006 4.559 4.556 0.014 0.000 0.277 83 H C 0.169 175.527 175.328 0.049 0.000 1.004 83 H CA 0.055 56.118 56.048 0.024 0.000 1.231 83 H CB 0.447 30.193 29.762 -0.027 0.000 1.382 83 H HN 0.291 nan 8.280 nan 0.000 0.580 84 E N 1.146 121.447 120.200 0.169 0.000 2.414 84 E HA -0.037 4.330 4.350 0.027 0.000 0.263 84 E C 1.038 177.697 176.600 0.098 0.000 1.000 84 E CA -0.048 56.420 56.400 0.113 0.000 0.914 84 E CB 0.801 30.554 29.700 0.088 0.000 0.948 84 E HN 0.049 nan 8.360 nan 0.000 0.444 85 K N 1.841 122.284 120.400 0.072 0.000 2.071 85 K HA -0.233 4.104 4.320 0.027 0.000 0.217 85 K C 1.792 178.422 176.600 0.051 0.000 1.054 85 K CA 2.023 58.341 56.287 0.051 0.000 0.937 85 K CB -0.553 31.971 32.500 0.040 0.000 0.719 85 K HN 0.689 nan 8.250 nan 0.000 0.454 86 G N -0.745 108.089 108.800 0.056 0.000 2.559 86 G HA2 -0.105 3.871 3.960 0.027 0.000 0.216 86 G HA3 -0.105 3.871 3.960 0.027 0.000 0.216 86 G C 1.115 176.057 174.900 0.071 0.000 1.126 86 G CA 0.525 45.657 45.100 0.053 0.000 0.778 86 G HN 0.220 nan 8.290 nan 0.000 0.543 87 L N -0.252 121.032 121.223 0.103 0.000 2.701 87 L HA 0.173 4.530 4.340 0.027 0.000 0.238 87 L C 2.439 179.388 176.870 0.133 0.000 1.106 87 L CA -0.149 54.782 54.840 0.152 0.000 0.898 87 L CB 0.403 42.613 42.059 0.252 0.000 1.188 87 L HN -0.004 nan 8.230 nan 0.000 0.508 88 V N 0.583 120.557 119.914 0.100 0.000 2.307 88 V HA -0.291 3.845 4.120 0.027 0.000 0.245 88 V C 2.553 178.664 176.094 0.028 0.000 1.045 88 V CA 1.914 64.263 62.300 0.082 0.000 1.024 88 V CB -0.373 31.486 31.823 0.061 0.000 0.651 88 V HN 0.402 nan 8.190 nan 0.000 0.449 89 K N 0.131 120.531 120.400 0.001 0.000 2.026 89 K HA -0.152 4.185 4.320 0.027 0.000 0.208 89 K C 2.178 178.739 176.600 -0.066 0.000 1.048 89 K CA 1.618 57.880 56.287 -0.043 0.000 0.929 89 K CB -0.635 31.844 32.500 -0.036 0.000 0.713 89 K HN 0.502 nan 8.250 nan 0.000 0.439 90 G N 0.275 109.050 108.800 -0.041 0.000 2.422 90 G HA2 -0.264 3.712 3.960 0.027 0.000 0.218 90 G HA3 -0.264 3.712 3.960 0.027 0.000 0.218 90 G C 1.528 176.341 174.900 -0.145 0.000 1.146 90 G CA 0.950 46.013 45.100 -0.062 0.000 0.769 90 G HN 0.437 nan 8.290 nan 0.000 0.547 91 A N -0.182 122.519 122.820 -0.199 0.000 1.898 91 A HA -0.085 4.251 4.320 0.027 0.000 0.216 91 A C 2.577 180.008 177.584 -0.255 0.000 1.181 91 A CA 1.756 53.545 52.037 -0.413 0.000 0.620 91 A CB -1.184 17.451 19.000 -0.609 0.000 0.819 91 A HN 0.494 nan 8.150 nan 0.000 0.442 92 C N -0.113 119.073 119.300 -0.190 0.000 2.432 92 C HA -0.156 4.321 4.460 0.027 0.000 0.277 92 C C 2.861 177.673 174.990 -0.296 0.000 1.249 92 C CA 1.643 60.426 59.018 -0.392 0.000 1.725 92 C CB -1.445 25.989 27.740 -0.509 0.000 2.028 92 C HN 0.707 nan 8.230 nan 0.000 0.477 93 Q N 0.316 119.994 119.800 -0.203 0.000 2.167 93 Q HA -0.204 4.153 4.340 0.027 0.000 0.202 93 Q C 2.108 178.033 176.000 -0.126 0.000 0.970 93 Q CA 1.583 57.296 55.803 -0.149 0.000 0.855 93 Q CB -0.277 28.399 28.738 -0.103 0.000 0.911 93 Q HN 0.556 nan 8.270 nan 0.000 0.438 94 K N 1.044 121.361 120.400 -0.139 0.000 2.057 94 K HA -0.097 4.239 4.320 0.027 0.000 0.207 94 K C 1.989 178.543 176.600 -0.077 0.000 1.049 94 K CA 1.840 58.063 56.287 -0.107 0.000 0.931 94 K CB -0.632 31.770 32.500 -0.163 0.000 0.714 94 K HN 0.034 nan 8.250 nan 0.000 0.440 95 T N 1.246 115.734 114.554 -0.109 0.000 2.746 95 T HA -0.056 4.311 4.350 0.027 0.000 0.267 95 T C 1.686 176.341 174.700 -0.074 0.000 1.039 95 T CA 1.501 63.569 62.100 -0.052 0.000 1.142 95 T CB -0.209 68.628 68.868 -0.052 0.000 0.866 95 T HN 0.134 nan 8.240 nan 0.000 0.444 96 L N 0.589 121.736 121.223 -0.128 0.000 2.042 96 L HA -0.126 4.230 4.340 0.027 0.000 0.210 96 L C 2.864 179.685 176.870 -0.081 0.000 1.076 96 L CA 1.064 55.831 54.840 -0.122 0.000 0.749 96 L CB -0.509 41.464 42.059 -0.144 0.000 0.893 96 L HN 0.235 nan 8.230 nan 0.000 0.432 97 S N -0.474 115.188 115.700 -0.063 0.000 2.356 97 S HA -0.183 4.304 4.470 0.027 0.000 0.223 97 S C 1.537 176.125 174.600 -0.020 0.000 1.032 97 S CA 1.365 59.542 58.200 -0.038 0.000 1.005 97 S CB -0.261 62.921 63.200 -0.029 0.000 0.867 97 S HN 0.432 nan 8.310 nan 0.000 0.449 98 D N 1.442 121.838 120.400 -0.005 0.000 2.117 98 D HA -0.034 4.623 4.640 0.027 0.000 0.197 98 D C 1.667 177.969 176.300 0.003 0.000 0.987 98 D CA 0.881 54.892 54.000 0.017 0.000 0.829 98 D CB -0.288 40.544 40.800 0.053 0.000 0.961 98 D HN 0.313 nan 8.370 nan 0.000 0.460 99 L N -0.270 120.943 121.223 -0.017 0.000 2.554 99 L HA 0.056 4.412 4.340 0.027 0.000 0.226 99 L C 0.274 177.115 176.870 -0.047 0.000 1.137 99 L CA 0.163 54.986 54.840 -0.028 0.000 0.863 99 L CB -0.194 41.839 42.059 -0.043 0.000 0.985 99 L HN -0.029 nan 8.230 nan 0.000 0.451 100 K N 0.680 121.051 120.400 -0.049 0.000 3.162 100 K HA -0.159 4.177 4.320 0.027 0.000 0.268 100 K C -0.726 175.826 176.600 -0.079 0.000 1.062 100 K CA 0.370 56.626 56.287 -0.051 0.000 0.769 100 K CB -1.696 30.783 32.500 -0.034 0.000 1.274 100 K HN 0.242 nan 8.250 nan 0.000 0.478 101 L N -0.359 120.800 121.223 -0.107 0.000 2.319 101 L HA 0.346 4.702 4.340 0.027 0.000 0.267 101 L C 0.984 177.771 176.870 -0.137 0.000 1.011 101 L CA -0.962 53.779 54.840 -0.165 0.000 0.818 101 L CB 1.419 43.335 42.059 -0.239 0.000 1.316 101 L HN 0.032 nan 8.230 nan 0.000 0.432 102 D N -0.223 120.094 120.400 -0.139 0.000 2.355 102 D HA 0.059 4.715 4.640 0.027 0.000 0.206 102 D C -0.495 175.825 176.300 0.034 0.000 1.010 102 D CA 0.996 54.975 54.000 -0.035 0.000 0.875 102 D CB 0.525 41.349 40.800 0.040 0.000 0.966 102 D HN 0.430 nan 8.370 nan 0.000 0.512 103 Y N -1.380 118.852 120.300 -0.114 0.000 2.625 103 Y HA 0.572 5.137 4.550 0.026 0.000 0.338 103 Y C -1.545 174.257 175.900 -0.164 0.000 1.123 103 Y CA -1.583 56.430 58.100 -0.146 0.000 1.046 103 Y CB 0.701 39.078 38.460 -0.140 0.000 1.299 103 Y HN -0.384 nan 8.280 nan 0.000 0.464 104 L N 2.766 123.942 121.223 -0.078 0.000 2.322 104 L HA 0.352 4.708 4.340 0.027 0.000 0.279 104 L C 0.765 177.601 176.870 -0.057 0.000 1.036 104 L CA -0.204 54.548 54.840 -0.146 0.000 0.807 104 L CB 1.218 43.187 42.059 -0.151 0.000 1.226 104 L HN 0.903 nan 8.230 nan 0.000 0.433 105 D N 1.668 121.907 120.400 -0.269 0.000 2.183 105 D HA -0.022 4.634 4.640 0.027 0.000 0.203 105 D C 0.083 176.118 176.300 -0.441 0.000 0.969 105 D CA 1.189 54.882 54.000 -0.512 0.000 0.842 105 D CB 0.679 40.651 40.800 -1.380 0.000 0.957 105 D HN 0.148 nan 8.370 nan 0.000 0.484 106 L N -0.120 120.943 121.223 -0.266 0.000 2.526 106 L HA 0.318 4.674 4.340 0.027 0.000 0.263 106 L C -2.058 174.869 176.870 0.096 0.000 0.943 106 L CA -0.885 53.940 54.840 -0.024 0.000 0.859 106 L CB 2.162 44.295 42.059 0.124 0.000 1.313 106 L HN -0.243 nan 8.230 nan 0.000 0.406 107 Y N 5.119 125.379 120.300 -0.067 0.000 2.350 107 Y HA 0.740 5.306 4.550 0.026 0.000 0.338 107 Y C -1.362 174.510 175.900 -0.046 0.000 0.961 107 Y CA -1.088 56.971 58.100 -0.068 0.000 1.100 107 Y CB 1.478 39.880 38.460 -0.095 0.000 1.179 107 Y HN 0.569 nan 8.280 nan 0.000 0.454 108 L N 6.470 127.532 121.223 -0.268 0.000 2.334 108 L HA 0.539 4.896 4.340 0.027 0.000 0.273 108 L C -0.361 176.303 176.870 -0.343 0.000 1.013 108 L CA -1.077 53.622 54.840 -0.234 0.000 0.816 108 L CB 2.014 43.974 42.059 -0.165 0.000 1.278 108 L HN 0.497 nan 8.230 nan 0.000 0.431 109 I N 1.562 122.022 120.570 -0.184 0.000 2.505 109 I HA -0.047 4.139 4.170 0.027 0.000 0.287 109 I C 1.251 177.390 176.117 0.036 0.000 1.104 109 I CA 0.144 61.389 61.300 -0.091 0.000 1.387 109 I CB 0.527 38.542 38.000 0.025 0.000 1.404 109 I HN 0.722 nan 8.210 nan 0.000 0.528 110 H N 5.621 124.673 119.070 -0.029 0.000 2.389 110 H HA -0.036 4.535 4.556 0.026 0.000 0.299 110 H C -0.385 174.813 175.328 -0.217 0.000 1.081 110 H CA 1.067 57.091 56.048 -0.040 0.000 1.345 110 H CB 0.444 30.313 29.762 0.178 0.000 1.393 110 H HN 0.547 nan 8.280 nan 0.000 0.520 111 W N -1.420 119.945 121.300 0.107 0.000 3.107 111 W HA 0.254 4.927 4.660 0.022 0.000 0.331 111 W C -1.861 174.634 176.519 -0.040 0.000 1.204 111 W CA -2.051 55.274 57.345 -0.033 0.000 1.184 111 W CB 1.279 30.530 29.460 -0.348 0.000 1.421 111 W HN -0.192 nan 8.180 nan 0.000 0.544 112 P HA -0.050 nan 4.420 nan 0.000 0.230 112 P C 0.505 177.686 177.300 -0.197 0.000 1.158 112 P CA 0.978 63.803 63.100 -0.458 0.000 0.769 112 P CB -0.049 31.036 31.700 -1.025 0.000 0.807 113 T N -1.611 112.750 114.554 -0.321 0.000 2.749 113 T HA 0.546 4.912 4.350 0.027 0.000 0.295 113 T C 0.698 174.912 174.700 -0.810 0.000 0.936 113 T CA -0.730 60.964 62.100 -0.675 0.000 1.060 113 T CB 1.204 69.532 68.868 -0.899 0.000 0.904 113 T HN -0.001 nan 8.240 nan 0.000 0.500 114 G N 2.787 111.292 108.800 -0.492 0.000 2.372 114 G HA2 0.564 4.541 3.960 0.027 0.000 0.283 114 G HA3 0.564 4.541 3.960 0.027 0.000 0.283 114 G C -0.959 173.902 174.900 -0.065 0.000 1.177 114 G CA -0.609 44.112 45.100 -0.632 0.000 0.842 114 G HN 0.586 nan 8.290 nan 0.000 0.503 115 F N -0.013 119.714 119.950 -0.372 0.000 2.556 115 F HA 0.495 5.034 4.527 0.019 0.000 0.327 115 F C 0.644 176.355 175.800 -0.148 0.000 1.059 115 F CA -2.219 55.654 58.000 -0.211 0.000 0.953 115 F CB 1.847 40.690 39.000 -0.262 0.000 1.227 115 F HN 0.390 nan 8.300 nan 0.000 0.478 116 K N 3.173 123.642 120.400 0.115 0.000 2.491 116 K HA 0.068 4.404 4.320 0.027 0.000 0.279 116 K C -2.515 174.102 176.600 0.028 0.000 1.026 116 K CA -0.903 55.411 56.287 0.045 0.000 1.070 116 K CB 0.193 32.707 32.500 0.022 0.000 0.887 116 K HN 0.187 nan 8.250 nan 0.000 0.481 117 P HA 0.210 nan 4.420 nan 0.000 0.272 117 P C -0.356 176.938 177.300 -0.012 0.000 1.230 117 P CA -0.212 62.861 63.100 -0.044 0.000 0.788 117 P CB 1.164 32.847 31.700 -0.027 0.000 0.949 118 G N 0.644 109.430 108.800 -0.022 0.000 2.343 118 G HA2 0.012 3.989 3.960 0.027 0.000 0.289 118 G HA3 0.012 3.989 3.960 0.027 0.000 0.289 118 G C 0.078 174.995 174.900 0.027 0.000 1.295 118 G CA -0.609 44.499 45.100 0.014 0.000 0.869 118 G HN 0.219 nan 8.290 nan 0.000 0.522 119 K N 0.108 120.521 120.400 0.022 0.000 2.148 119 K HA 0.019 4.355 4.320 0.027 0.000 0.204 119 K C 0.788 177.336 176.600 -0.087 0.000 1.050 119 K CA 0.769 57.052 56.287 -0.007 0.000 0.942 119 K CB 0.013 32.502 32.500 -0.019 0.000 0.724 119 K HN 0.558 nan 8.250 nan 0.000 0.446 120 E N 0.668 120.850 120.200 -0.029 0.000 2.290 120 E HA 0.021 4.387 4.350 0.027 0.000 0.277 120 E C 0.351 177.051 176.600 0.166 0.000 1.035 120 E CA -0.313 56.083 56.400 -0.005 0.000 0.873 120 E CB 0.446 30.177 29.700 0.053 0.000 1.029 120 E HN -0.026 nan 8.360 nan 0.000 0.419 121 F N 1.376 121.455 119.950 0.215 0.000 2.293 121 F HA 0.047 4.588 4.527 0.024 0.000 0.297 121 F C 0.822 176.820 175.800 0.332 0.000 1.089 121 F CA 0.458 58.618 58.000 0.267 0.000 1.377 121 F CB 0.081 39.100 39.000 0.031 0.000 1.051 121 F HN 0.348 nan 8.300 nan 0.000 0.511 122 F N 1.857 122.075 119.950 0.446 0.000 2.564 122 F HA 0.346 4.893 4.527 0.033 0.000 0.361 122 F C -2.325 173.502 175.800 0.045 0.000 1.161 122 F CA -2.615 55.520 58.000 0.226 0.000 1.198 122 F CB 0.407 39.496 39.000 0.149 0.000 1.424 122 F HN -0.274 nan 8.300 nan 0.000 0.517 123 P HA 0.214 nan 4.420 nan 0.000 0.276 123 P C -0.740 176.542 177.300 -0.030 0.000 1.235 123 P CA 0.119 63.242 63.100 0.040 0.000 0.772 123 P CB 1.513 33.231 31.700 0.029 0.000 0.871 124 L N 2.870 124.087 121.223 -0.010 0.000 2.342 124 L HA 0.443 4.799 4.340 0.027 0.000 0.271 124 L C 0.691 177.543 176.870 -0.031 0.000 1.008 124 L CA -1.025 53.797 54.840 -0.030 0.000 0.818 124 L CB 1.717 43.768 42.059 -0.013 0.000 1.296 124 L HN 0.368 nan 8.230 nan 0.000 0.427 125 D N 0.086 120.460 120.400 -0.043 0.000 2.388 125 D HA 0.089 4.746 4.640 0.027 0.000 0.254 125 D C 0.900 177.182 176.300 -0.031 0.000 1.111 125 D CA -0.627 53.351 54.000 -0.037 0.000 0.993 125 D CB 0.627 41.400 40.800 -0.044 0.000 1.118 125 D HN 0.591 nan 8.370 nan 0.000 0.502 126 E N 0.132 120.316 120.200 -0.026 0.000 2.197 126 E HA -0.318 4.049 4.350 0.027 0.000 0.205 126 E C 1.195 177.781 176.600 -0.024 0.000 1.029 126 E CA 1.973 58.360 56.400 -0.022 0.000 0.828 126 E CB -0.610 29.078 29.700 -0.021 0.000 0.737 126 E HN 0.480 nan 8.360 nan 0.000 0.464 127 S N -0.896 114.786 115.700 -0.030 0.000 2.568 127 S HA 0.399 4.886 4.470 0.027 0.000 0.232 127 S C 1.274 175.852 174.600 -0.038 0.000 0.975 127 S CA 0.467 58.648 58.200 -0.032 0.000 0.949 127 S CB 0.538 63.718 63.200 -0.034 0.000 0.829 127 S HN 0.518 nan 8.310 nan 0.000 0.479 128 G N 1.532 110.308 108.800 -0.040 0.000 2.157 128 G HA2 -0.210 3.766 3.960 0.027 0.000 0.239 128 G HA3 -0.210 3.766 3.960 0.027 0.000 0.239 128 G C -0.246 174.617 174.900 -0.063 0.000 0.982 128 G CA -0.158 44.914 45.100 -0.047 0.000 0.650 128 G HN 0.566 nan 8.290 nan 0.000 0.527 129 N N 0.396 119.056 118.700 -0.067 0.000 2.524 129 N HA 0.459 5.216 4.740 0.027 0.000 0.283 129 N C 0.752 176.197 175.510 -0.109 0.000 1.142 129 N CA 0.285 53.284 53.050 -0.086 0.000 0.984 129 N CB 2.008 40.447 38.487 -0.081 0.000 1.155 129 N HN 0.507 nan 8.380 nan 0.000 0.467 130 V N -0.504 119.318 119.914 -0.154 0.000 2.686 130 V HA 0.190 4.327 4.120 0.027 0.000 0.295 130 V C 0.623 176.591 176.094 -0.210 0.000 1.055 130 V CA -0.823 61.322 62.300 -0.258 0.000 1.050 130 V CB 0.698 32.207 31.823 -0.523 0.000 0.984 130 V HN 0.251 nan 8.190 nan 0.000 0.482 131 V N 6.703 126.501 119.914 -0.193 0.000 2.405 131 V HA 0.264 4.400 4.120 0.027 0.000 0.264 131 V C -1.896 174.150 176.094 -0.080 0.000 1.048 131 V CA -1.100 61.132 62.300 -0.113 0.000 0.966 131 V CB 0.506 32.289 31.823 -0.066 0.000 1.015 131 V HN 0.858 nan 8.190 nan 0.000 0.477 132 P HA 0.215 nan 4.420 nan 0.000 0.276 132 P C -0.361 176.950 177.300 0.018 0.000 1.252 132 P CA -0.264 62.835 63.100 -0.001 0.000 0.802 132 P CB 0.714 32.245 31.700 -0.280 0.000 1.035 133 S N 0.407 116.149 115.700 0.070 0.000 2.541 133 S HA 0.213 4.700 4.470 0.027 0.000 0.283 133 S C 0.552 175.166 174.600 0.024 0.000 1.196 133 S CA -0.533 57.691 58.200 0.039 0.000 1.062 133 S CB 0.013 63.234 63.200 0.035 0.000 1.009 133 S HN 0.449 nan 8.310 nan 0.000 0.502 134 D N 2.116 122.524 120.400 0.014 0.000 2.324 134 D HA 0.021 4.677 4.640 0.027 0.000 0.235 134 D C 0.766 177.088 176.300 0.036 0.000 1.095 134 D CA -0.056 53.950 54.000 0.011 0.000 0.871 134 D CB -0.786 40.015 40.800 0.001 0.000 0.906 134 D HN 0.491 nan 8.370 nan 0.000 0.522 135 T N -0.557 114.034 114.554 0.061 0.000 2.919 135 T HA 0.207 4.573 4.350 0.027 0.000 0.302 135 T C 0.424 175.185 174.700 0.102 0.000 1.031 135 T CA -1.022 61.129 62.100 0.084 0.000 1.127 135 T CB 1.077 70.015 68.868 0.116 0.000 0.952 135 T HN 0.291 nan 8.240 nan 0.000 0.540 136 N N 2.399 121.153 118.700 0.090 0.000 2.477 136 N HA 0.200 4.956 4.740 0.027 0.000 0.284 136 N C 0.840 176.420 175.510 0.117 0.000 1.182 136 N CA -0.979 52.126 53.050 0.093 0.000 0.949 136 N CB 1.146 39.670 38.487 0.061 0.000 1.204 136 N HN 0.488 nan 8.380 nan 0.000 0.526 137 I N -0.490 120.149 120.570 0.115 0.000 2.361 137 I HA -0.142 4.044 4.170 0.027 0.000 0.251 137 I C 1.961 178.183 176.117 0.175 0.000 1.133 137 I CA 0.736 62.124 61.300 0.148 0.000 1.413 137 I CB -0.703 37.384 38.000 0.144 0.000 1.073 137 I HN 0.337 nan 8.210 nan 0.000 0.424 138 L N 0.755 122.059 121.223 0.135 0.000 2.131 138 L HA -0.155 4.202 4.340 0.027 0.000 0.210 138 L C 2.092 179.069 176.870 0.179 0.000 1.092 138 L CA 1.645 56.581 54.840 0.160 0.000 0.759 138 L CB -1.233 40.885 42.059 0.098 0.000 0.903 138 L HN 0.278 nan 8.230 nan 0.000 0.435 139 D N -1.309 119.167 120.400 0.126 0.000 2.149 139 D HA -0.114 4.542 4.640 0.027 0.000 0.201 139 D C 2.048 178.404 176.300 0.093 0.000 0.972 139 D CA 1.435 55.494 54.000 0.099 0.000 0.835 139 D CB -0.002 40.843 40.800 0.075 0.000 0.966 139 D HN 0.269 nan 8.370 nan 0.000 0.476 140 T N 0.459 115.073 114.554 0.100 0.000 2.720 140 T HA -0.180 4.187 4.350 0.027 0.000 0.268 140 T C 1.646 176.395 174.700 0.081 0.000 1.037 140 T CA 0.795 62.923 62.100 0.046 0.000 1.144 140 T CB -0.323 68.508 68.868 -0.061 0.000 0.864 140 T HN 0.377 nan 8.240 nan 0.000 0.444 141 W N 1.832 123.122 121.300 -0.017 0.000 2.335 141 W HA -0.171 4.499 4.660 0.016 0.000 0.311 141 W C 2.566 179.093 176.519 0.014 0.000 1.213 141 W CA 1.214 58.555 57.345 -0.005 0.000 1.274 141 W CB -0.392 29.075 29.460 0.012 0.000 1.148 141 W HN 0.306 nan 8.180 nan 0.000 0.498 142 A N 0.801 123.653 122.820 0.052 0.000 1.940 142 A HA -0.115 4.221 4.320 0.027 0.000 0.219 142 A C 2.100 179.621 177.584 -0.106 0.000 1.176 142 A CA 2.510 54.521 52.037 -0.044 0.000 0.631 142 A CB -1.248 17.772 19.000 0.034 0.000 0.814 142 A HN 0.323 nan 8.150 nan 0.000 0.446 143 A N -0.884 121.891 122.820 -0.074 0.000 1.930 143 A HA -0.092 4.245 4.320 0.027 0.000 0.217 143 A C 2.160 179.665 177.584 -0.131 0.000 1.175 143 A CA 1.810 53.804 52.037 -0.071 0.000 0.627 143 A CB -0.441 18.545 19.000 -0.024 0.000 0.815 143 A HN 0.446 nan 8.150 nan 0.000 0.443 144 M N -0.382 119.069 119.600 -0.248 0.000 2.132 144 M HA -0.120 4.377 4.480 0.027 0.000 0.263 144 M C 1.854 177.933 176.300 -0.369 0.000 1.065 144 M CA 1.406 56.506 55.300 -0.334 0.000 1.122 144 M CB -1.448 30.794 32.600 -0.596 0.000 1.365 144 M HN 0.532 nan 8.290 nan 0.000 0.411 145 E N 0.217 120.149 120.200 -0.448 0.000 2.118 145 E HA -0.191 4.176 4.350 0.027 0.000 0.195 145 E C 1.932 178.509 176.600 -0.040 0.000 0.992 145 E CA 0.948 57.243 56.400 -0.174 0.000 0.804 145 E CB -0.107 29.518 29.700 -0.124 0.000 0.741 145 E HN 0.542 nan 8.360 nan 0.000 0.458 146 E N 0.619 120.773 120.200 -0.076 0.000 2.153 146 E HA -0.178 4.188 4.350 0.027 0.000 0.194 146 E C 2.245 178.813 176.600 -0.053 0.000 0.988 146 E CA 0.706 57.082 56.400 -0.040 0.000 0.811 146 E CB -0.093 29.581 29.700 -0.043 0.000 0.746 146 E HN 0.342 nan 8.360 nan 0.000 0.466 147 L N 0.501 121.672 121.223 -0.086 0.000 2.083 147 L HA -0.176 4.181 4.340 0.027 0.000 0.209 147 L C 2.550 179.350 176.870 -0.117 0.000 1.083 147 L CA 0.732 55.511 54.840 -0.102 0.000 0.752 147 L CB -0.562 41.430 42.059 -0.113 0.000 0.899 147 L HN 0.010 nan 8.230 nan 0.000 0.433 148 V N -0.274 119.557 119.914 -0.139 0.000 2.295 148 V HA -0.286 3.851 4.120 0.027 0.000 0.246 148 V C 1.919 177.939 176.094 -0.123 0.000 1.049 148 V CA 1.893 64.077 62.300 -0.193 0.000 1.024 148 V CB -0.522 31.068 31.823 -0.388 0.000 0.648 148 V HN 0.432 nan 8.190 nan 0.000 0.447 149 D N -0.223 120.159 120.400 -0.030 0.000 2.350 149 D HA -0.106 4.551 4.640 0.027 0.000 0.216 149 D C 1.864 178.148 176.300 -0.028 0.000 0.968 149 D CA 0.800 54.804 54.000 0.007 0.000 0.894 149 D CB -0.019 40.817 40.800 0.060 0.000 0.909 149 D HN 0.613 nan 8.370 nan 0.000 0.520 150 E N -0.871 119.299 120.200 -0.050 0.000 2.481 150 E HA 0.244 4.610 4.350 0.027 0.000 0.198 150 E C 1.167 177.727 176.600 -0.066 0.000 1.027 150 E CA 0.188 56.556 56.400 -0.053 0.000 0.900 150 E CB 0.823 30.491 29.700 -0.053 0.000 0.993 150 E HN 0.154 nan 8.360 nan 0.000 0.482 151 G N 1.467 110.216 108.800 -0.086 0.000 2.148 151 G HA2 -0.295 3.682 3.960 0.027 0.000 0.254 151 G HA3 -0.295 3.682 3.960 0.027 0.000 0.254 151 G C 0.835 175.683 174.900 -0.086 0.000 0.981 151 G CA 0.274 45.313 45.100 -0.101 0.000 0.670 151 G HN 0.283 nan 8.290 nan 0.000 0.528 152 L N -0.499 120.669 121.223 -0.092 0.000 2.313 152 L HA 0.263 4.619 4.340 0.027 0.000 0.214 152 L C 1.397 178.211 176.870 -0.093 0.000 1.119 152 L CA 1.497 56.281 54.840 -0.093 0.000 0.809 152 L CB -0.100 41.875 42.059 -0.141 0.000 0.933 152 L HN 0.580 nan 8.230 nan 0.000 0.449 153 V N -4.814 115.033 119.914 -0.112 0.000 2.888 153 V HA 0.390 4.526 4.120 0.027 0.000 0.309 153 V C 0.355 176.370 176.094 -0.131 0.000 1.114 153 V CA -0.919 61.320 62.300 -0.102 0.000 0.940 153 V CB 2.325 34.075 31.823 -0.121 0.000 1.021 153 V HN -0.093 nan 8.190 nan 0.000 0.426 154 K N 2.267 122.596 120.400 -0.118 0.000 2.262 154 K HA 0.546 4.883 4.320 0.027 0.000 0.200 154 K C 0.614 177.122 176.600 -0.154 0.000 1.049 154 K CA 1.382 57.566 56.287 -0.170 0.000 0.979 154 K CB 0.655 33.050 32.500 -0.174 0.000 0.773 154 K HN 1.135 nan 8.250 nan 0.000 0.474 155 A N 1.297 124.053 122.820 -0.107 0.000 2.539 155 A HA 0.699 5.035 4.320 0.027 0.000 0.296 155 A C -0.725 176.841 177.584 -0.030 0.000 1.073 155 A CA -0.894 51.106 52.037 -0.061 0.000 0.700 155 A CB 1.246 20.265 19.000 0.031 0.000 1.296 155 A HN 0.180 nan 8.150 nan 0.000 0.405 156 I N -0.934 119.628 120.570 -0.014 0.000 2.740 156 I HA 0.998 5.185 4.170 0.027 0.000 0.303 156 I C 0.165 176.391 176.117 0.182 0.000 1.044 156 I CA -0.795 60.509 61.300 0.007 0.000 1.064 156 I CB 2.272 40.129 38.000 -0.240 0.000 1.249 156 I HN 0.903 nan 8.210 nan 0.000 0.433 157 G N 3.930 112.845 108.800 0.191 0.000 2.706 157 G HA2 0.714 4.690 3.960 0.027 0.000 0.307 157 G HA3 0.714 4.690 3.960 0.027 0.000 0.307 157 G C -1.300 173.617 174.900 0.028 0.000 1.307 157 G CA -0.778 44.420 45.100 0.165 0.000 0.790 157 G HN 0.997 nan 8.290 nan 0.000 0.503 158 I N -2.967 117.482 120.570 -0.202 0.000 3.174 158 I HA 0.901 5.087 4.170 0.027 0.000 0.313 158 I C -0.977 174.966 176.117 -0.289 0.000 1.155 158 I CA -1.082 59.911 61.300 -0.511 0.000 0.977 158 I CB 2.215 39.428 38.000 -1.312 0.000 1.248 158 I HN 0.652 nan 8.210 nan 0.000 0.453 159 S N 1.981 117.579 115.700 -0.171 0.000 2.546 159 S HA 0.428 4.915 4.470 0.027 0.000 0.272 159 S C -0.353 174.294 174.600 0.079 0.000 1.140 159 S CA -0.475 57.707 58.200 -0.030 0.000 0.920 159 S CB 0.905 64.044 63.200 -0.103 0.000 1.083 159 S HN 0.931 nan 8.310 nan 0.000 0.476 160 N N 1.159 119.880 118.700 0.036 0.000 2.741 160 N HA -0.152 4.605 4.740 0.027 0.000 0.250 160 N C -1.176 174.415 175.510 0.136 0.000 1.115 160 N CA 0.885 53.933 53.050 -0.005 0.000 0.724 160 N CB -1.408 36.699 38.487 -0.633 0.000 1.090 160 N HN 0.444 nan 8.380 nan 0.000 0.558 161 F N 1.887 121.800 119.950 -0.061 0.000 2.411 161 F HA 0.252 4.794 4.527 0.025 0.000 0.350 161 F C 1.426 177.226 175.800 0.000 0.000 1.114 161 F CA -1.260 56.708 58.000 -0.054 0.000 1.135 161 F CB 0.598 39.560 39.000 -0.063 0.000 1.120 161 F HN 0.076 nan 8.300 nan 0.000 0.495 162 N N 2.161 120.905 118.700 0.073 0.000 2.347 162 N HA -0.015 4.741 4.740 0.027 0.000 0.253 162 N C 1.330 176.852 175.510 0.020 0.000 1.274 162 N CA -0.035 53.052 53.050 0.062 0.000 0.941 162 N CB -0.070 38.406 38.487 -0.019 0.000 1.200 162 N HN 0.679 nan 8.380 nan 0.000 0.514 163 H N -0.248 118.712 119.070 -0.184 0.000 2.387 163 H HA -0.029 4.545 4.556 0.030 0.000 0.299 163 H C 1.291 176.422 175.328 -0.328 0.000 1.090 163 H CA 1.350 57.212 56.048 -0.310 0.000 1.332 163 H CB -0.198 29.192 29.762 -0.620 0.000 1.386 163 H HN 0.500 nan 8.280 nan 0.000 0.516 164 L N 0.449 121.181 121.223 -0.818 0.000 2.217 164 L HA -0.126 4.230 4.340 0.027 0.000 0.211 164 L C 2.859 179.557 176.870 -0.285 0.000 1.107 164 L CA 1.011 55.466 54.840 -0.642 0.000 0.783 164 L CB -0.299 41.420 42.059 -0.567 0.000 0.919 164 L HN 0.310 nan 8.230 nan 0.000 0.442 165 Q N -0.693 118.997 119.800 -0.183 0.000 2.123 165 Q HA -0.123 4.234 4.340 0.027 0.000 0.199 165 Q C 2.370 178.440 176.000 0.117 0.000 0.966 165 Q CA 1.074 56.843 55.803 -0.055 0.000 0.845 165 Q CB 0.001 28.649 28.738 -0.150 0.000 0.907 165 Q HN 0.320 nan 8.270 nan 0.000 0.439 166 V N 1.299 121.299 119.914 0.143 0.000 2.295 166 V HA -0.299 3.837 4.120 0.027 0.000 0.246 166 V C 2.181 178.328 176.094 0.087 0.000 1.049 166 V CA 2.181 64.563 62.300 0.137 0.000 1.024 166 V CB -0.614 31.363 31.823 0.257 0.000 0.648 166 V HN 0.426 nan 8.190 nan 0.000 0.447 167 E N -0.385 119.863 120.200 0.079 0.000 2.097 167 E HA -0.276 4.091 4.350 0.027 0.000 0.196 167 E C 2.308 178.899 176.600 -0.016 0.000 1.000 167 E CA 1.679 58.107 56.400 0.047 0.000 0.804 167 E CB -0.099 29.547 29.700 -0.091 0.000 0.740 167 E HN 0.362 nan 8.360 nan 0.000 0.454 168 M N 0.487 120.058 119.600 -0.048 0.000 2.108 168 M HA -0.175 4.322 4.480 0.027 0.000 0.261 168 M C 2.293 178.558 176.300 -0.059 0.000 1.066 168 M CA 1.129 56.401 55.300 -0.046 0.000 1.107 168 M CB -0.720 31.852 32.600 -0.046 0.000 1.356 168 M HN 0.273 nan 8.290 nan 0.000 0.406 169 I N -0.095 120.414 120.570 -0.101 0.000 2.252 169 I HA -0.251 3.935 4.170 0.027 0.000 0.245 169 I C 2.419 178.406 176.117 -0.216 0.000 1.102 169 I CA 1.187 62.336 61.300 -0.253 0.000 1.385 169 I CB -1.142 36.539 38.000 -0.530 0.000 1.064 169 I HN 0.289 nan 8.210 nan 0.000 0.414 170 L N 0.719 121.859 121.223 -0.138 0.000 2.131 170 L HA -0.199 4.158 4.340 0.027 0.000 0.210 170 L C 1.441 178.290 176.870 -0.036 0.000 1.092 170 L CA 1.185 55.980 54.840 -0.076 0.000 0.759 170 L CB -0.580 41.468 42.059 -0.018 0.000 0.903 170 L HN 0.318 nan 8.230 nan 0.000 0.435 171 N N -0.079 118.604 118.700 -0.028 0.000 2.270 171 N HA 0.003 4.759 4.740 0.027 0.000 0.198 171 N C 0.350 175.853 175.510 -0.012 0.000 1.117 171 N CA 0.153 53.196 53.050 -0.012 0.000 0.845 171 N CB 0.083 38.566 38.487 -0.006 0.000 0.980 171 N HN 0.237 nan 8.380 nan 0.000 0.486 172 K N 2.309 122.697 120.400 -0.020 0.000 2.472 172 K HA 0.050 4.387 4.320 0.027 0.000 0.280 172 K C -2.427 174.184 176.600 0.018 0.000 1.028 172 K CA -0.995 55.295 56.287 0.005 0.000 1.045 172 K CB 0.414 32.928 32.500 0.023 0.000 0.902 172 K HN -0.113 nan 8.250 nan 0.000 0.478 173 P HA 0.038 nan 4.420 nan 0.000 0.267 173 P C 0.039 177.353 177.300 0.023 0.000 1.205 173 P CA 0.626 63.736 63.100 0.017 0.000 0.765 173 P CB 0.850 32.559 31.700 0.015 0.000 0.828 174 G N 2.812 111.619 108.800 0.012 0.000 2.143 174 G HA2 -0.230 3.746 3.960 0.027 0.000 0.249 174 G HA3 -0.230 3.746 3.960 0.027 0.000 0.249 174 G C 0.122 175.028 174.900 0.010 0.000 0.981 174 G CA -0.537 44.566 45.100 0.005 0.000 0.665 174 G HN 0.609 nan 8.290 nan 0.000 0.528 175 L N 0.426 121.667 121.223 0.030 0.000 2.667 175 L HA 0.171 4.528 4.340 0.027 0.000 0.278 175 L C 1.271 178.141 176.870 0.001 0.000 1.217 175 L CA 1.978 56.858 54.840 0.066 0.000 0.935 175 L CB 0.706 42.798 42.059 0.055 0.000 1.193 175 L HN 0.458 nan 8.230 nan 0.000 0.493 176 K N 4.483 124.859 120.400 -0.039 0.000 2.262 176 K HA 0.072 4.409 4.320 0.027 0.000 0.200 176 K C -0.632 175.704 176.600 -0.439 0.000 1.058 176 K CA 0.398 56.488 56.287 -0.329 0.000 0.974 176 K CB 0.374 32.551 32.500 -0.539 0.000 0.910 176 K HN 0.540 nan 8.250 nan 0.000 0.484 177 Y N 1.514 121.924 120.300 0.185 0.000 2.361 177 Y HA 0.339 4.905 4.550 0.026 0.000 0.337 177 Y C -0.643 175.469 175.900 0.353 0.000 0.965 177 Y CA -1.232 56.983 58.100 0.192 0.000 1.091 177 Y CB 1.536 40.059 38.460 0.105 0.000 1.182 177 Y HN -0.220 nan 8.280 nan 0.000 0.450 178 K N 4.365 124.973 120.400 0.347 0.000 2.319 178 K HA 0.223 4.560 4.320 0.027 0.000 0.265 178 K C -2.455 174.328 176.600 0.305 0.000 1.000 178 K CA -1.592 54.826 56.287 0.218 0.000 0.943 178 K CB 0.028 32.578 32.500 0.084 0.000 0.950 178 K HN 0.310 nan 8.250 nan 0.000 0.485 179 P HA -0.073 nan 4.420 nan 0.000 0.265 179 P C -0.460 176.890 177.300 0.082 0.000 1.193 179 P CA 0.253 63.413 63.100 0.100 0.000 0.765 179 P CB 0.979 32.522 31.700 -0.261 0.000 0.823 180 A N 3.470 126.359 122.820 0.115 0.000 1.975 180 A HA 0.149 4.485 4.320 0.027 0.000 0.215 180 A C 0.779 178.377 177.584 0.022 0.000 1.170 180 A CA 1.228 53.302 52.037 0.062 0.000 0.656 180 A CB 0.006 19.056 19.000 0.082 0.000 0.821 180 A HN 0.437 nan 8.150 nan 0.000 0.449 181 V N 0.013 119.936 119.914 0.016 0.000 2.888 181 V HA 0.288 4.424 4.120 0.027 0.000 0.309 181 V C -1.006 175.060 176.094 -0.046 0.000 1.114 181 V CA -0.904 61.394 62.300 -0.004 0.000 0.940 181 V CB 1.949 33.789 31.823 0.029 0.000 1.021 181 V HN 0.501 nan 8.190 nan 0.000 0.426 182 N N 2.956 121.629 118.700 -0.046 0.000 2.479 182 N HA 0.372 5.128 4.740 0.027 0.000 0.261 182 N C -0.804 174.701 175.510 -0.009 0.000 0.979 182 N CA -0.427 52.591 53.050 -0.054 0.000 0.930 182 N CB 1.467 39.933 38.487 -0.034 0.000 1.172 182 N HN 0.802 nan 8.380 nan 0.000 0.499 183 Q N 5.675 125.480 119.800 0.009 0.000 2.303 183 Q HA 0.447 4.803 4.340 0.027 0.000 0.257 183 Q C -0.833 175.217 176.000 0.083 0.000 0.941 183 Q CA -0.530 55.316 55.803 0.072 0.000 0.931 183 Q CB 0.756 29.564 28.738 0.116 0.000 1.215 183 Q HN 0.671 nan 8.270 nan 0.000 0.437 184 I N -0.380 120.164 120.570 -0.043 0.000 2.994 184 I HA 0.529 4.715 4.170 0.027 0.000 0.306 184 I C -0.794 174.841 176.117 -0.803 0.000 1.195 184 I CA -1.240 59.887 61.300 -0.289 0.000 1.001 184 I CB 2.122 40.036 38.000 -0.143 0.000 1.244 184 I HN 0.560 nan 8.210 nan 0.000 0.437 185 E N 2.375 121.806 120.200 -1.283 0.000 2.376 185 E HA 0.282 4.648 4.350 0.027 0.000 0.266 185 E C -1.460 174.845 176.600 -0.491 0.000 1.009 185 E CA -0.064 55.693 56.400 -1.071 0.000 0.902 185 E CB 0.960 30.273 29.700 -0.645 0.000 0.972 185 E HN 0.713 nan 8.360 nan 0.000 0.439 186 C N 6.886 125.998 119.300 -0.313 0.000 2.871 186 C HA 0.519 4.996 4.460 0.027 0.000 0.378 186 C C -1.498 173.422 174.990 -0.116 0.000 1.052 186 C CA -0.325 58.524 59.018 -0.281 0.000 1.250 186 C CB 0.468 28.094 27.740 -0.191 0.000 1.689 186 C HN 0.997 nan 8.230 nan 0.000 0.506 187 H N 2.314 121.460 119.070 0.126 0.000 2.917 187 H HA 0.326 4.899 4.556 0.027 0.000 0.299 187 H C -2.900 172.600 175.328 0.287 0.000 1.418 187 H CA -1.038 55.141 56.048 0.218 0.000 1.138 187 H CB 0.531 30.394 29.762 0.168 0.000 1.830 187 H HN 0.124 nan 8.280 nan 0.000 0.514 188 P HA -0.104 nan 4.420 nan 0.000 0.221 188 P C 0.608 178.137 177.300 0.382 0.000 1.145 188 P CA 1.333 64.583 63.100 0.250 0.000 0.795 188 P CB -0.108 31.570 31.700 -0.038 0.000 0.775 189 Y N -1.776 118.835 120.300 0.518 0.000 2.529 189 Y HA 0.304 4.870 4.550 0.027 0.000 0.290 189 Y C 1.039 177.181 175.900 0.403 0.000 1.177 189 Y CA -0.436 57.948 58.100 0.474 0.000 1.305 189 Y CB -0.374 38.389 38.460 0.505 0.000 1.047 189 Y HN -0.112 nan 8.280 nan 0.000 0.522 190 L N 0.303 121.689 121.223 0.272 0.000 2.457 190 L HA 0.270 4.626 4.340 0.027 0.000 0.259 190 L C 0.857 177.668 176.870 -0.099 0.000 1.377 190 L CA 0.071 54.893 54.840 -0.030 0.000 0.887 190 L CB 0.197 42.084 42.059 -0.287 0.000 1.085 190 L HN 0.066 nan 8.230 nan 0.000 0.509 191 T N -2.223 112.350 114.554 0.030 0.000 3.067 191 T HA 0.011 4.378 4.350 0.027 0.000 0.261 191 T C 0.709 175.382 174.700 -0.045 0.000 1.110 191 T CA 0.455 62.577 62.100 0.037 0.000 1.113 191 T CB -0.111 68.823 68.868 0.111 0.000 0.917 191 T HN 0.510 nan 8.240 nan 0.000 0.499 192 Q N 0.052 119.819 119.800 -0.055 0.000 2.481 192 Q HA -0.232 4.124 4.340 0.027 0.000 0.272 192 Q C 0.655 176.605 176.000 -0.082 0.000 1.157 192 Q CA 0.974 56.737 55.803 -0.068 0.000 0.935 192 Q CB -1.828 26.858 28.738 -0.087 0.000 1.338 192 Q HN 0.685 nan 8.270 nan 0.000 0.494 193 E N 0.695 120.838 120.200 -0.095 0.000 2.070 193 E HA -0.173 4.193 4.350 0.027 0.000 0.197 193 E C 1.787 178.285 176.600 -0.169 0.000 1.004 193 E CA 1.735 58.065 56.400 -0.116 0.000 0.805 193 E CB 0.061 29.696 29.700 -0.108 0.000 0.744 193 E HN 0.412 nan 8.360 nan 0.000 0.451 194 K N -0.077 120.138 120.400 -0.308 0.000 2.002 194 K HA -0.144 4.192 4.320 0.027 0.000 0.209 194 K C 2.160 178.595 176.600 -0.275 0.000 1.048 194 K CA 1.082 57.009 56.287 -0.599 0.000 0.930 194 K CB -0.296 31.304 32.500 -1.499 0.000 0.714 194 K HN 0.072 nan 8.250 nan 0.000 0.438 195 L N 1.645 122.856 121.223 -0.020 0.000 2.093 195 L HA -0.079 4.277 4.340 0.027 0.000 0.208 195 L C 1.960 178.932 176.870 0.170 0.000 1.085 195 L CA 1.357 56.370 54.840 0.287 0.000 0.755 195 L CB -0.241 42.002 42.059 0.307 0.000 0.904 195 L HN 0.140 nan 8.230 nan 0.000 0.435 196 I N -0.708 119.887 120.570 0.042 0.000 2.179 196 I HA -0.308 3.878 4.170 0.027 0.000 0.242 196 I C 2.516 178.635 176.117 0.003 0.000 1.088 196 I CA 1.469 62.770 61.300 0.000 0.000 1.357 196 I CB -0.273 37.691 38.000 -0.059 0.000 1.051 196 I HN 0.392 nan 8.210 nan 0.000 0.409 197 Q N 0.528 120.325 119.800 -0.005 0.000 2.124 197 Q HA -0.275 4.082 4.340 0.027 0.000 0.202 197 Q C 2.105 178.135 176.000 0.050 0.000 0.977 197 Q CA 1.858 57.658 55.803 -0.006 0.000 0.850 197 Q CB -0.655 28.064 28.738 -0.033 0.000 0.901 197 Q HN 0.568 nan 8.270 nan 0.000 0.429 198 Y N -0.324 119.988 120.300 0.020 0.000 2.145 198 Y HA -0.240 4.325 4.550 0.026 0.000 0.286 198 Y C 2.186 178.117 175.900 0.052 0.000 1.145 198 Y CA 1.781 59.925 58.100 0.073 0.000 1.148 198 Y CB -0.700 37.868 38.460 0.180 0.000 0.981 198 Y HN 0.281 nan 8.280 nan 0.000 0.507 199 C N 0.616 119.904 119.300 -0.020 0.000 2.429 199 C HA -0.201 4.275 4.460 0.027 0.000 0.277 199 C C 2.610 177.499 174.990 -0.169 0.000 1.262 199 C CA 1.472 60.403 59.018 -0.144 0.000 1.733 199 C CB -1.162 26.575 27.740 -0.006 0.000 2.010 199 C HN 0.632 nan 8.230 nan 0.000 0.483 200 Q N 1.007 120.744 119.800 -0.104 0.000 2.167 200 Q HA -0.152 4.204 4.340 0.027 0.000 0.202 200 Q C 2.339 178.269 176.000 -0.116 0.000 0.970 200 Q CA 1.826 57.571 55.803 -0.097 0.000 0.855 200 Q CB -0.334 28.361 28.738 -0.072 0.000 0.911 200 Q HN 0.858 nan 8.270 nan 0.000 0.438 201 S N 0.560 116.177 115.700 -0.139 0.000 2.442 201 S HA -0.080 4.406 4.470 0.027 0.000 0.236 201 S C 1.568 176.068 174.600 -0.167 0.000 1.007 201 S CA 0.779 58.901 58.200 -0.130 0.000 0.965 201 S CB 0.072 63.210 63.200 -0.102 0.000 0.773 201 S HN 0.124 nan 8.310 nan 0.000 0.504 202 K N 0.623 120.870 120.400 -0.254 0.000 2.374 202 K HA 0.304 4.641 4.320 0.027 0.000 0.196 202 K C 1.308 177.823 176.600 -0.142 0.000 1.023 202 K CA 0.578 56.726 56.287 -0.230 0.000 1.103 202 K CB 0.014 32.288 32.500 -0.377 0.000 0.848 202 K HN 0.588 nan 8.250 nan 0.000 0.528 203 G N 1.810 110.542 108.800 -0.114 0.000 2.141 203 G HA2 -0.237 3.740 3.960 0.027 0.000 0.242 203 G HA3 -0.237 3.740 3.960 0.027 0.000 0.242 203 G C 0.068 174.928 174.900 -0.067 0.000 0.982 203 G CA -0.191 44.865 45.100 -0.073 0.000 0.662 203 G HN 0.272 nan 8.290 nan 0.000 0.527 204 I N 1.188 121.704 120.570 -0.089 0.000 2.331 204 I HA 0.403 4.590 4.170 0.027 0.000 0.292 204 I C 0.796 176.877 176.117 -0.060 0.000 0.998 204 I CA -1.043 60.215 61.300 -0.071 0.000 1.267 204 I CB 1.660 39.606 38.000 -0.089 0.000 1.386 204 I HN -0.128 nan 8.210 nan 0.000 0.476 205 V N 7.464 127.351 119.914 -0.044 0.000 2.583 205 V HA 0.171 4.307 4.120 0.027 0.000 0.287 205 V C 0.273 176.346 176.094 -0.036 0.000 1.051 205 V CA -0.444 61.829 62.300 -0.045 0.000 1.010 205 V CB 1.664 33.459 31.823 -0.046 0.000 0.988 205 V HN 0.382 nan 8.190 nan 0.000 0.478 206 V N 4.251 124.141 119.914 -0.040 0.000 2.427 206 V HA 0.373 4.509 4.120 0.027 0.000 0.286 206 V C 0.347 176.428 176.094 -0.021 0.000 1.034 206 V CA -0.302 61.980 62.300 -0.031 0.000 0.893 206 V CB 1.895 33.692 31.823 -0.043 0.000 0.982 206 V HN 0.966 nan 8.190 nan 0.000 0.452 207 T N 4.372 118.931 114.554 0.009 0.000 2.771 207 T HA 0.601 4.968 4.350 0.027 0.000 0.281 207 T C 0.099 174.821 174.700 0.038 0.000 0.982 207 T CA -0.234 61.895 62.100 0.049 0.000 0.978 207 T CB 1.402 70.338 68.868 0.114 0.000 0.930 207 T HN 0.871 nan 8.240 nan 0.000 0.447 208 A N 3.935 126.773 122.820 0.031 0.000 2.269 208 A HA 0.616 4.952 4.320 0.027 0.000 0.302 208 A C -0.349 177.318 177.584 0.139 0.000 1.266 208 A CA -0.665 51.379 52.037 0.011 0.000 0.894 208 A CB -0.260 18.732 19.000 -0.014 0.000 1.147 208 A HN 0.807 nan 8.150 nan 0.000 0.537 209 Y N 1.114 121.473 120.300 0.097 0.000 2.458 209 Y HA 0.575 5.141 4.550 0.026 0.000 0.322 209 Y C 0.602 176.624 175.900 0.205 0.000 1.259 209 Y CA -1.549 56.640 58.100 0.147 0.000 1.302 209 Y CB 0.183 38.731 38.460 0.147 0.000 1.314 209 Y HN 0.740 nan 8.280 nan 0.000 0.509 210 S N 1.355 117.401 115.700 0.577 0.000 3.491 210 S HA -0.130 4.357 4.470 0.027 0.000 0.371 210 S C -1.820 172.998 174.600 0.363 0.000 0.980 210 S CA 0.703 59.177 58.200 0.456 0.000 1.204 210 S CB -1.327 62.211 63.200 0.564 0.000 0.915 210 S HN 0.829 nan 8.310 nan 0.000 0.482 211 P HA 0.019 nan 4.420 nan 0.000 0.229 211 P C 0.867 178.277 177.300 0.184 0.000 1.160 211 P CA 0.686 63.933 63.100 0.246 0.000 0.777 211 P CB 0.012 31.819 31.700 0.178 0.000 0.814 212 L N -1.683 119.622 121.223 0.136 0.000 2.667 212 L HA 0.378 4.735 4.340 0.027 0.000 0.232 212 L C 1.327 178.219 176.870 0.037 0.000 1.138 212 L CA 0.422 55.305 54.840 0.071 0.000 0.921 212 L CB -0.775 41.321 42.059 0.061 0.000 1.180 212 L HN 0.039 nan 8.230 nan 0.000 0.487 213 G N 0.183 109.008 108.800 0.042 0.000 2.147 213 G HA2 -0.338 3.638 3.960 0.027 0.000 0.244 213 G HA3 -0.338 3.638 3.960 0.027 0.000 0.244 213 G C 0.512 175.522 174.900 0.184 0.000 1.005 213 G CA 0.410 45.559 45.100 0.081 0.000 0.713 213 G HN 0.335 nan 8.290 nan 0.000 0.515 214 S N -0.473 115.306 115.700 0.132 0.000 3.447 214 S HA -0.149 4.337 4.470 0.027 0.000 0.371 214 S C 0.191 174.786 174.600 -0.008 0.000 0.951 214 S CA 1.040 59.276 58.200 0.059 0.000 1.269 214 S CB -0.277 62.999 63.200 0.126 0.000 0.919 214 S HN 0.635 nan 8.310 nan 0.000 0.516 215 P HA -0.098 nan 4.420 nan 0.000 0.221 215 P C 0.790 178.024 177.300 -0.110 0.000 1.145 215 P CA 1.532 64.615 63.100 -0.029 0.000 0.795 215 P CB -0.169 31.515 31.700 -0.026 0.000 0.775 216 D N -0.491 119.795 120.400 -0.190 0.000 2.328 216 D HA -0.049 4.608 4.640 0.027 0.000 0.221 216 D C 0.641 176.674 176.300 -0.445 0.000 1.072 216 D CA -0.294 53.539 54.000 -0.278 0.000 0.850 216 D CB -0.765 39.863 40.800 -0.285 0.000 0.922 216 D HN 0.244 nan 8.370 nan 0.000 0.516 217 R N 0.844 121.048 120.500 -0.493 0.000 2.538 217 R HA 0.089 4.445 4.340 0.027 0.000 0.282 217 R C -1.677 174.150 176.300 -0.789 0.000 1.009 217 R CA -0.783 54.822 56.100 -0.826 0.000 1.063 217 R CB -0.288 29.499 30.300 -0.855 0.000 0.945 217 R HN -0.141 nan 8.270 nan 0.000 0.414 218 P HA -0.132 nan 4.420 nan 0.000 0.223 218 P C 0.083 177.307 177.300 -0.127 0.000 1.144 218 P CA 1.161 64.062 63.100 -0.331 0.000 0.783 218 P CB -0.108 31.541 31.700 -0.084 0.000 0.771 219 W N -1.665 119.689 121.300 0.088 0.000 3.102 219 W HA 0.691 5.368 4.660 0.028 0.000 0.401 219 W C -0.014 176.572 176.519 0.112 0.000 1.070 219 W CA -1.027 56.374 57.345 0.094 0.000 1.921 219 W CB -1.232 28.292 29.460 0.106 0.000 1.118 219 W HN -0.166 nan 8.180 nan 0.000 0.647 220 A N 2.616 125.451 122.820 0.026 0.000 2.546 220 A HA 0.293 4.630 4.320 0.027 0.000 0.243 220 A C 0.390 178.061 177.584 0.145 0.000 1.063 220 A CA 0.197 52.300 52.037 0.110 0.000 0.757 220 A CB 0.248 19.255 19.000 0.012 0.000 0.991 220 A HN 0.177 nan 8.150 nan 0.000 0.503 221 K N 3.568 124.076 120.400 0.181 0.000 2.203 221 K HA 0.374 4.710 4.320 0.027 0.000 0.251 221 K C -2.062 174.588 176.600 0.082 0.000 0.944 221 K CA -2.144 54.221 56.287 0.131 0.000 0.829 221 K CB 1.585 34.178 32.500 0.155 0.000 1.125 221 K HN 0.372 nan 8.250 nan 0.000 0.430 222 P HA -0.194 nan 4.420 nan 0.000 0.216 222 P C 0.692 177.992 177.300 0.001 0.000 1.150 222 P CA 1.372 64.483 63.100 0.019 0.000 0.837 222 P CB 0.326 32.034 31.700 0.013 0.000 0.786 223 E N -0.160 120.047 120.200 0.011 0.000 2.516 223 E HA -0.048 4.319 4.350 0.027 0.000 0.199 223 E C -0.150 176.420 176.600 -0.049 0.000 1.069 223 E CA 0.449 56.841 56.400 -0.013 0.000 0.876 223 E CB -0.764 28.941 29.700 0.008 0.000 0.843 223 E HN 0.248 nan 8.360 nan 0.000 0.530 224 D N 3.414 123.791 120.400 -0.039 0.000 2.339 224 D HA 0.212 4.868 4.640 0.027 0.000 0.245 224 D C -1.953 174.155 176.300 -0.320 0.000 1.115 224 D CA -1.710 52.209 54.000 -0.136 0.000 0.917 224 D CB 0.631 41.461 40.800 0.049 0.000 1.192 224 D HN 0.061 nan 8.370 nan 0.000 0.428 225 P HA 0.073 nan 4.420 nan 0.000 0.271 225 P C -0.708 176.382 177.300 -0.349 0.000 1.218 225 P CA -0.381 62.383 63.100 -0.559 0.000 0.780 225 P CB 0.767 31.861 31.700 -1.009 0.000 0.901 226 S N 2.281 117.929 115.700 -0.088 0.000 2.640 226 S HA 0.251 4.738 4.470 0.027 0.000 0.320 226 S C 1.201 175.835 174.600 0.055 0.000 1.097 226 S CA -0.792 57.403 58.200 -0.008 0.000 1.092 226 S CB -0.055 63.126 63.200 -0.031 0.000 0.988 226 S HN 0.311 nan 8.310 nan 0.000 0.470 227 L N 3.751 124.968 121.223 -0.011 0.000 2.013 227 L HA -0.113 4.243 4.340 0.027 0.000 0.212 227 L C 1.925 178.739 176.870 -0.093 0.000 1.073 227 L CA 1.021 55.745 54.840 -0.193 0.000 0.753 227 L CB -0.386 41.504 42.059 -0.282 0.000 0.890 227 L HN 0.557 nan 8.230 nan 0.000 0.432 228 L N -0.409 120.783 121.223 -0.051 0.000 2.275 228 L HA -0.158 4.198 4.340 0.027 0.000 0.215 228 L C 2.030 178.881 176.870 -0.031 0.000 1.119 228 L CA 1.654 56.474 54.840 -0.033 0.000 0.790 228 L CB -0.702 41.346 42.059 -0.019 0.000 0.919 228 L HN 0.311 nan 8.230 nan 0.000 0.443 229 E N -1.609 118.573 120.200 -0.030 0.000 2.501 229 E HA 0.002 4.369 4.350 0.027 0.000 0.201 229 E C 0.080 176.658 176.600 -0.037 0.000 1.016 229 E CA -0.259 56.123 56.400 -0.031 0.000 0.920 229 E CB 0.361 30.043 29.700 -0.030 0.000 1.023 229 E HN 0.242 nan 8.360 nan 0.000 0.474 230 D N 1.821 122.197 120.400 -0.041 0.000 2.338 230 D HA 0.009 4.666 4.640 0.027 0.000 0.255 230 D C -1.605 174.651 176.300 -0.074 0.000 1.237 230 D CA -2.111 51.855 54.000 -0.058 0.000 0.883 230 D CB 1.319 42.084 40.800 -0.059 0.000 1.087 230 D HN -0.082 nan 8.370 nan 0.000 0.485 231 P HA -0.108 nan 4.420 nan 0.000 0.221 231 P C 1.055 178.322 177.300 -0.055 0.000 1.145 231 P CA 0.959 64.025 63.100 -0.056 0.000 0.795 231 P CB 0.298 31.966 31.700 -0.053 0.000 0.775 232 R N -0.755 119.685 120.500 -0.100 0.000 2.115 232 R HA 0.064 4.421 4.340 0.027 0.000 0.226 232 R C 2.392 178.705 176.300 0.022 0.000 1.100 232 R CA 0.953 57.015 56.100 -0.063 0.000 0.980 232 R CB -0.622 29.560 30.300 -0.197 0.000 0.875 232 R HN 0.249 nan 8.270 nan 0.000 0.445 233 I N 0.931 121.493 120.570 -0.013 0.000 2.333 233 I HA -0.184 4.003 4.170 0.027 0.000 0.246 233 I C 1.782 177.909 176.117 0.017 0.000 1.106 233 I CA 1.149 62.469 61.300 0.034 0.000 1.411 233 I CB -0.223 37.770 38.000 -0.012 0.000 1.082 233 I HN 0.074 nan 8.210 nan 0.000 0.420 234 K N 1.453 121.848 120.400 -0.008 0.000 2.152 234 K HA -0.148 4.189 4.320 0.027 0.000 0.206 234 K C 2.249 178.852 176.600 0.005 0.000 1.048 234 K CA 1.538 57.822 56.287 -0.006 0.000 0.933 234 K CB -0.297 32.193 32.500 -0.017 0.000 0.721 234 K HN 0.314 nan 8.250 nan 0.000 0.447 235 A N 1.396 124.222 122.820 0.011 0.000 1.930 235 A HA -0.115 4.221 4.320 0.027 0.000 0.217 235 A C 2.127 179.732 177.584 0.034 0.000 1.175 235 A CA 1.163 53.209 52.037 0.016 0.000 0.627 235 A CB -0.488 18.522 19.000 0.017 0.000 0.815 235 A HN 0.166 nan 8.150 nan 0.000 0.443 236 I N -0.256 120.353 120.570 0.066 0.000 2.226 236 I HA -0.262 3.925 4.170 0.027 0.000 0.245 236 I C 2.952 179.165 176.117 0.159 0.000 1.100 236 I CA 1.005 62.377 61.300 0.121 0.000 1.374 236 I CB -0.267 37.814 38.000 0.134 0.000 1.057 236 I HN 0.350 nan 8.210 nan 0.000 0.413 237 A N 0.678 123.551 122.820 0.089 0.000 1.902 237 A HA -0.169 4.167 4.320 0.027 0.000 0.217 237 A C 2.531 180.127 177.584 0.020 0.000 1.181 237 A CA 1.874 53.940 52.037 0.049 0.000 0.623 237 A CB -0.871 18.132 19.000 0.004 0.000 0.818 237 A HN 0.425 nan 8.150 nan 0.000 0.443 238 A N -0.252 122.572 122.820 0.007 0.000 1.933 238 A HA -0.158 4.179 4.320 0.027 0.000 0.218 238 A C 2.114 179.681 177.584 -0.028 0.000 1.175 238 A CA 1.953 53.981 52.037 -0.016 0.000 0.628 238 A CB -0.455 18.535 19.000 -0.017 0.000 0.814 238 A HN 0.567 nan 8.150 nan 0.000 0.444 239 K N -1.171 119.207 120.400 -0.035 0.000 2.152 239 K HA -0.194 4.142 4.320 0.027 0.000 0.206 239 K C 1.319 177.803 176.600 -0.193 0.000 1.048 239 K CA 1.528 57.742 56.287 -0.120 0.000 0.933 239 K CB -0.222 32.184 32.500 -0.155 0.000 0.721 239 K HN 0.645 nan 8.250 nan 0.000 0.447 240 H N 0.172 119.220 119.070 -0.037 0.000 2.551 240 H HA 0.116 4.688 4.556 0.028 0.000 0.271 240 H C -0.279 174.958 175.328 -0.151 0.000 0.984 240 H CA 0.432 56.441 56.048 -0.065 0.000 1.164 240 H CB 0.069 29.795 29.762 -0.059 0.000 1.437 240 H HN 0.339 nan 8.280 nan 0.000 0.550 241 N N 1.349 120.025 118.700 -0.040 0.000 2.727 241 N HA -0.163 4.594 4.740 0.027 0.000 0.249 241 N C -0.562 174.862 175.510 -0.142 0.000 1.048 241 N CA 0.489 53.495 53.050 -0.073 0.000 0.714 241 N CB -0.196 38.258 38.487 -0.055 0.000 0.959 241 N HN 0.195 nan 8.380 nan 0.000 0.544 242 K N -0.169 120.121 120.400 -0.185 0.000 2.395 242 K HA 0.510 4.847 4.320 0.027 0.000 0.245 242 K C 0.620 177.133 176.600 -0.145 0.000 1.017 242 K CA -0.492 55.631 56.287 -0.273 0.000 0.852 242 K CB 1.220 33.337 32.500 -0.639 0.000 1.311 242 K HN 0.179 nan 8.250 nan 0.000 0.452 243 T N -2.206 112.282 114.554 -0.110 0.000 2.816 243 T HA 0.124 4.490 4.350 0.027 0.000 0.282 243 T C 1.222 175.902 174.700 -0.034 0.000 0.993 243 T CA -0.153 61.916 62.100 -0.052 0.000 0.994 243 T CB 0.648 69.500 68.868 -0.027 0.000 1.025 243 T HN 0.432 nan 8.240 nan 0.000 0.529 244 T N 1.306 115.851 114.554 -0.015 0.000 2.788 244 T HA -0.018 4.349 4.350 0.027 0.000 0.268 244 T C 2.399 177.107 174.700 0.013 0.000 1.044 244 T CA 1.316 63.415 62.100 -0.003 0.000 1.139 244 T CB -0.846 68.016 68.868 -0.011 0.000 0.867 244 T HN 0.801 nan 8.240 nan 0.000 0.454 245 A N 1.420 124.250 122.820 0.016 0.000 1.908 245 A HA -0.215 4.121 4.320 0.027 0.000 0.218 245 A C 2.284 179.902 177.584 0.057 0.000 1.181 245 A CA 1.707 53.766 52.037 0.037 0.000 0.627 245 A CB -0.672 18.352 19.000 0.040 0.000 0.818 245 A HN 0.543 nan 8.150 nan 0.000 0.445 246 Q N -0.750 119.081 119.800 0.051 0.000 2.079 246 Q HA -0.094 4.263 4.340 0.027 0.000 0.200 246 Q C 2.148 178.256 176.000 0.180 0.000 0.974 246 Q CA 1.565 57.420 55.803 0.087 0.000 0.840 246 Q CB -0.280 28.460 28.738 0.003 0.000 0.898 246 Q HN 0.495 nan 8.270 nan 0.000 0.430 247 V N 1.041 121.038 119.914 0.138 0.000 2.358 247 V HA -0.241 3.895 4.120 0.027 0.000 0.246 247 V C 2.122 178.296 176.094 0.135 0.000 1.047 247 V CA 1.422 63.832 62.300 0.183 0.000 1.035 247 V CB -0.420 31.463 31.823 0.100 0.000 0.658 247 V HN 0.361 nan 8.190 nan 0.000 0.452 248 L N -0.807 120.475 121.223 0.099 0.000 2.131 248 L HA -0.157 4.199 4.340 0.027 0.000 0.210 248 L C 2.231 179.192 176.870 0.152 0.000 1.092 248 L CA 1.518 56.433 54.840 0.125 0.000 0.759 248 L CB -0.385 41.721 42.059 0.080 0.000 0.903 248 L HN 0.303 nan 8.230 nan 0.000 0.435 249 I N -0.889 119.740 120.570 0.098 0.000 2.480 249 I HA -0.179 4.008 4.170 0.027 0.000 0.251 249 I C 2.672 178.773 176.117 -0.027 0.000 1.124 249 I CA 0.517 61.841 61.300 0.040 0.000 1.444 249 I CB -0.110 37.903 38.000 0.021 0.000 1.098 249 I HN 0.129 nan 8.210 nan 0.000 0.428 250 R N 1.067 121.552 120.500 -0.026 0.000 2.115 250 R HA -0.181 4.176 4.340 0.027 0.000 0.230 250 R C 2.151 178.399 176.300 -0.085 0.000 1.111 250 R CA 1.312 57.305 56.100 -0.178 0.000 0.976 250 R CB -0.747 29.349 30.300 -0.339 0.000 0.870 250 R HN 0.235 nan 8.270 nan 0.000 0.445 251 F N 2.446 122.322 119.950 -0.124 0.000 2.043 251 F HA -0.085 4.459 4.527 0.028 0.000 0.297 251 F C -1.025 174.716 175.800 -0.098 0.000 1.121 251 F CA 1.258 59.199 58.000 -0.099 0.000 1.199 251 F CB -1.173 37.799 39.000 -0.046 0.000 0.968 251 F HN 0.092 nan 8.300 nan 0.000 0.478 252 P HA -0.158 nan 4.420 nan 0.000 0.219 252 P C 2.018 179.173 177.300 -0.242 0.000 1.150 252 P CA 1.843 64.731 63.100 -0.353 0.000 0.814 252 P CB -0.375 31.206 31.700 -0.198 0.000 0.787 253 M N -0.448 119.033 119.600 -0.197 0.000 2.106 253 M HA -0.191 4.305 4.480 0.027 0.000 0.259 253 M C 2.176 178.362 176.300 -0.190 0.000 1.068 253 M CA 1.887 57.067 55.300 -0.199 0.000 1.100 253 M CB -0.940 31.498 32.600 -0.271 0.000 1.351 253 M HN -0.027 nan 8.290 nan 0.000 0.404 254 Q N -0.275 119.406 119.800 -0.198 0.000 2.482 254 Q HA -0.014 4.343 4.340 0.027 0.000 0.209 254 Q C 1.106 177.011 176.000 -0.159 0.000 0.961 254 Q CA 0.421 56.125 55.803 -0.165 0.000 0.945 254 Q CB 0.143 28.794 28.738 -0.144 0.000 1.012 254 Q HN 0.507 nan 8.270 nan 0.000 0.515 255 R N 0.343 120.719 120.500 -0.206 0.000 2.359 255 R HA 0.114 4.470 4.340 0.027 0.000 0.231 255 R C -0.136 176.072 176.300 -0.154 0.000 0.913 255 R CA -0.129 55.851 56.100 -0.200 0.000 1.075 255 R CB 0.358 30.478 30.300 -0.299 0.000 1.087 255 R HN 0.123 nan 8.270 nan 0.000 0.515 256 N N 0.698 119.317 118.700 -0.135 0.000 2.776 256 N HA -0.152 4.604 4.740 0.027 0.000 0.249 256 N C -0.826 174.623 175.510 -0.102 0.000 1.111 256 N CA 0.892 53.879 53.050 -0.105 0.000 0.711 256 N CB -1.331 37.104 38.487 -0.087 0.000 1.065 256 N HN 0.252 nan 8.380 nan 0.000 0.556 257 L N -0.134 121.017 121.223 -0.120 0.000 2.375 257 L HA 0.573 4.930 4.340 0.027 0.000 0.268 257 L C 0.953 177.781 176.870 -0.071 0.000 1.058 257 L CA -1.058 53.722 54.840 -0.100 0.000 0.803 257 L CB 1.285 43.267 42.059 -0.129 0.000 1.212 257 L HN -0.255 nan 8.230 nan 0.000 0.451 258 V N 1.946 121.841 119.914 -0.031 0.000 2.686 258 V HA 0.409 4.546 4.120 0.027 0.000 0.295 258 V C -0.013 176.104 176.094 0.037 0.000 1.057 258 V CA -0.440 61.872 62.300 0.019 0.000 1.012 258 V CB 2.026 33.886 31.823 0.062 0.000 1.006 258 V HN 0.485 nan 8.190 nan 0.000 0.477 259 V N 5.914 125.859 119.914 0.052 0.000 2.841 259 V HA 0.643 4.780 4.120 0.027 0.000 0.310 259 V C -0.604 175.535 176.094 0.075 0.000 1.090 259 V CA -0.592 61.743 62.300 0.058 0.000 0.930 259 V CB 2.091 33.925 31.823 0.018 0.000 1.014 259 V HN 0.815 nan 8.190 nan 0.000 0.425 260 I N 3.850 124.482 120.570 0.103 0.000 2.925 260 I HA 0.547 4.733 4.170 0.027 0.000 0.296 260 I C -2.644 173.551 176.117 0.130 0.000 1.413 260 I CA -1.759 59.593 61.300 0.086 0.000 0.932 260 I CB 1.337 39.379 38.000 0.070 0.000 1.873 260 I HN 0.372 nan 8.210 nan 0.000 0.619 261 P HA 0.024 nan 4.420 nan 0.000 0.268 261 P C -0.619 176.748 177.300 0.112 0.000 1.205 261 P CA 0.085 63.268 63.100 0.138 0.000 0.771 261 P CB 1.189 32.977 31.700 0.147 0.000 0.858 262 K N 2.024 122.470 120.400 0.076 0.000 2.156 262 K HA 0.471 4.808 4.320 0.027 0.000 0.271 262 K C -0.846 175.754 176.600 -0.001 0.000 0.995 262 K CA -0.350 55.951 56.287 0.023 0.000 0.890 262 K CB 0.918 33.415 32.500 -0.005 0.000 1.073 262 K HN 0.492 nan 8.250 nan 0.000 0.454 263 S N 2.078 117.761 115.700 -0.028 0.000 2.537 263 S HA 0.342 4.829 4.470 0.027 0.000 0.271 263 S C -0.210 174.354 174.600 -0.060 0.000 1.148 263 S CA -0.501 57.677 58.200 -0.037 0.000 0.868 263 S CB 1.172 64.369 63.200 -0.006 0.000 1.115 263 S HN 0.409 nan 8.310 nan 0.000 0.461 264 V N 0.668 120.547 119.914 -0.057 0.000 3.528 264 V HA 0.441 4.577 4.120 0.027 0.000 0.294 264 V C 0.347 176.416 176.094 -0.043 0.000 1.404 264 V CA 0.019 62.286 62.300 -0.056 0.000 1.065 264 V CB 0.015 31.804 31.823 -0.056 0.000 0.904 264 V HN 0.705 nan 8.190 nan 0.000 0.435 265 T N 3.605 118.139 114.554 -0.033 0.000 2.727 265 T HA 0.346 4.712 4.350 0.027 0.000 0.298 265 T C -1.667 173.027 174.700 -0.010 0.000 0.942 265 T CA -0.653 61.435 62.100 -0.019 0.000 0.997 265 T CB 1.535 70.395 68.868 -0.013 0.000 0.917 265 T HN 0.199 nan 8.240 nan 0.000 0.487 266 P HA -0.165 nan 4.420 nan 0.000 0.216 266 P C 1.199 178.511 177.300 0.021 0.000 1.154 266 P CA 1.177 64.276 63.100 -0.001 0.000 0.865 266 P CB 0.245 31.943 31.700 -0.003 0.000 0.789 267 E N -0.838 119.375 120.200 0.021 0.000 2.106 267 E HA -0.125 4.242 4.350 0.027 0.000 0.192 267 E C 2.064 178.695 176.600 0.052 0.000 0.984 267 E CA 1.018 57.438 56.400 0.034 0.000 0.806 267 E CB -0.564 29.150 29.700 0.023 0.000 0.750 267 E HN 0.245 nan 8.360 nan 0.000 0.458 268 R N 0.242 120.769 120.500 0.045 0.000 2.073 268 R HA 0.044 4.401 4.340 0.027 0.000 0.229 268 R C 2.373 178.738 176.300 0.108 0.000 1.120 268 R CA 1.017 57.154 56.100 0.062 0.000 0.967 268 R CB -0.387 29.936 30.300 0.039 0.000 0.862 268 R HN 0.174 nan 8.270 nan 0.000 0.436 269 I N 0.908 121.531 120.570 0.088 0.000 2.151 269 I HA -0.328 3.858 4.170 0.027 0.000 0.243 269 I C 2.635 178.924 176.117 0.287 0.000 1.080 269 I CA 1.575 62.956 61.300 0.134 0.000 1.339 269 I CB -0.463 37.528 38.000 -0.016 0.000 1.039 269 I HN 0.208 nan 8.210 nan 0.000 0.409 270 A N -0.011 122.925 122.820 0.194 0.000 1.902 270 A HA -0.254 4.083 4.320 0.027 0.000 0.217 270 A C 2.381 180.098 177.584 0.221 0.000 1.181 270 A CA 1.829 53.990 52.037 0.208 0.000 0.623 270 A CB -0.629 18.444 19.000 0.122 0.000 0.818 270 A HN 0.506 nan 8.150 nan 0.000 0.443 271 E N 0.165 120.464 120.200 0.165 0.000 2.106 271 E HA -0.219 4.148 4.350 0.027 0.000 0.192 271 E C 1.348 178.042 176.600 0.157 0.000 0.984 271 E CA 1.349 57.829 56.400 0.133 0.000 0.806 271 E CB -0.238 29.513 29.700 0.085 0.000 0.750 271 E HN 0.533 nan 8.360 nan 0.000 0.458 272 N N 0.043 118.865 118.700 0.204 0.000 2.309 272 N HA -0.129 4.628 4.740 0.027 0.000 0.182 272 N C 1.329 176.957 175.510 0.197 0.000 1.018 272 N CA 0.638 53.810 53.050 0.204 0.000 0.876 272 N CB -0.422 38.223 38.487 0.262 0.000 0.972 272 N HN 0.193 nan 8.380 nan 0.000 0.434 273 F N 1.374 121.368 119.950 0.072 0.000 2.615 273 F HA 0.134 4.678 4.527 0.027 0.000 0.297 273 F C 0.438 176.300 175.800 0.105 0.000 1.124 273 F CA 0.345 58.323 58.000 -0.037 0.000 1.451 273 F CB 0.271 39.168 39.000 -0.172 0.000 1.103 273 F HN -0.194 nan 8.300 nan 0.000 0.569 274 K N 1.268 121.777 120.400 0.181 0.000 2.502 274 K HA 0.192 4.528 4.320 0.027 0.000 0.244 274 K C 0.291 176.958 176.600 0.112 0.000 1.249 274 K CA 0.099 56.480 56.287 0.157 0.000 1.193 274 K CB 0.170 32.756 32.500 0.144 0.000 1.674 274 K HN 0.170 nan 8.250 nan 0.000 0.302 275 V N -2.741 117.172 119.914 -0.002 0.000 3.252 275 V HA 0.224 4.360 4.120 0.027 0.000 0.320 275 V C 0.371 176.251 176.094 -0.358 0.000 1.459 275 V CA -0.252 62.003 62.300 -0.075 0.000 1.095 275 V CB -0.685 30.983 31.823 -0.259 0.000 0.997 275 V HN 0.318 nan 8.190 nan 0.000 0.469 276 F N 2.313 122.214 119.950 -0.082 0.000 2.664 276 F HA 0.333 4.876 4.527 0.027 0.000 0.303 276 F C 1.582 177.362 175.800 -0.033 0.000 1.092 276 F CA 0.159 58.089 58.000 -0.117 0.000 1.305 276 F CB 0.486 39.389 39.000 -0.162 0.000 1.054 276 F HN 0.348 nan 8.300 nan 0.000 0.565 277 D N -0.279 120.240 120.400 0.199 0.000 2.398 277 D HA 0.061 4.717 4.640 0.027 0.000 0.210 277 D C 0.172 176.620 176.300 0.247 0.000 1.094 277 D CA 0.141 54.259 54.000 0.196 0.000 0.839 277 D CB -0.276 40.635 40.800 0.185 0.000 0.963 277 D HN 0.204 nan 8.370 nan 0.000 0.506 278 F N -0.236 119.698 119.950 -0.028 0.000 2.643 278 F HA 0.753 5.296 4.527 0.027 0.000 0.314 278 F C -1.427 174.321 175.800 -0.086 0.000 1.096 278 F CA -1.327 56.651 58.000 -0.037 0.000 0.953 278 F CB 1.284 40.262 39.000 -0.037 0.000 1.345 278 F HN -0.301 nan 8.300 nan 0.000 0.468 279 E N 2.421 122.494 120.200 -0.211 0.000 2.256 279 E HA 0.484 4.850 4.350 0.027 0.000 0.268 279 E C -1.371 175.083 176.600 -0.243 0.000 0.877 279 E CA -0.897 55.311 56.400 -0.320 0.000 0.757 279 E CB 2.875 32.502 29.700 -0.123 0.000 1.183 279 E HN 0.601 nan 8.360 nan 0.000 0.418 280 L N 2.418 123.447 121.223 -0.323 0.000 2.380 280 L HA 0.178 4.534 4.340 0.027 0.000 0.273 280 L C 0.845 177.710 176.870 -0.008 0.000 1.138 280 L CA -0.305 54.451 54.840 -0.141 0.000 0.832 280 L CB 0.520 42.510 42.059 -0.116 0.000 1.124 280 L HN 0.592 nan 8.230 nan 0.000 0.454 281 S N 0.518 116.271 115.700 0.088 0.000 2.624 281 S HA 0.076 4.562 4.470 0.027 0.000 0.263 281 S C 1.248 175.867 174.600 0.031 0.000 1.287 281 S CA -0.221 58.015 58.200 0.060 0.000 0.990 281 S CB 1.354 64.601 63.200 0.077 0.000 0.950 281 S HN 0.744 nan 8.310 nan 0.000 0.561 282 S N -0.053 115.658 115.700 0.017 0.000 2.399 282 S HA -0.245 4.241 4.470 0.027 0.000 0.231 282 S C 1.861 176.467 174.600 0.010 0.000 1.022 282 S CA 1.230 59.436 58.200 0.009 0.000 0.983 282 S CB -0.830 62.371 63.200 0.001 0.000 0.803 282 S HN 0.827 nan 8.310 nan 0.000 0.480 283 Q N 1.066 120.874 119.800 0.013 0.000 2.079 283 Q HA -0.170 4.186 4.340 0.027 0.000 0.200 283 Q C 1.388 177.386 176.000 -0.003 0.000 0.974 283 Q CA 1.766 57.572 55.803 0.005 0.000 0.840 283 Q CB -0.237 28.508 28.738 0.011 0.000 0.898 283 Q HN 0.531 nan 8.270 nan 0.000 0.430 284 D N 0.012 120.426 120.400 0.024 0.000 2.123 284 D HA -0.190 4.466 4.640 0.027 0.000 0.196 284 D C 1.933 178.211 176.300 -0.035 0.000 0.992 284 D CA 1.198 55.208 54.000 0.016 0.000 0.833 284 D CB -0.100 40.753 40.800 0.088 0.000 0.954 284 D HN 0.329 nan 8.370 nan 0.000 0.455 285 M N 0.422 120.031 119.600 0.015 0.000 2.086 285 M HA -0.107 4.389 4.480 0.027 0.000 0.261 285 M C 2.263 178.585 176.300 0.037 0.000 1.067 285 M CA 1.242 56.592 55.300 0.083 0.000 1.116 285 M CB -1.399 31.263 32.600 0.104 0.000 1.348 285 M HN -0.045 nan 8.290 nan 0.000 0.407 286 T N 0.475 115.023 114.554 -0.009 0.000 2.821 286 T HA -0.096 4.270 4.350 0.027 0.000 0.267 286 T C 1.829 176.452 174.700 -0.128 0.000 1.046 286 T CA 1.795 63.872 62.100 -0.039 0.000 1.139 286 T CB -0.281 68.571 68.868 -0.027 0.000 0.871 286 T HN 0.418 nan 8.240 nan 0.000 0.454 287 T N 2.402 116.851 114.554 -0.176 0.000 2.708 287 T HA -0.012 4.355 4.350 0.027 0.000 0.266 287 T C 1.836 176.091 174.700 -0.741 0.000 1.037 287 T CA 0.642 62.549 62.100 -0.323 0.000 1.146 287 T CB -0.309 68.443 68.868 -0.192 0.000 0.865 287 T HN 0.075 nan 8.240 nan 0.000 0.435 288 L N 0.860 121.693 121.223 -0.650 0.000 2.046 288 L HA 0.078 4.434 4.340 0.027 0.000 0.208 288 L C 2.340 178.843 176.870 -0.612 0.000 1.077 288 L CA 1.389 55.702 54.840 -0.879 0.000 0.747 288 L CB -1.334 40.039 42.059 -1.143 0.000 0.896 288 L HN 0.297 nan 8.230 nan 0.000 0.432 289 L N -0.588 120.499 121.223 -0.226 0.000 2.127 289 L HA -0.218 4.138 4.340 0.027 0.000 0.211 289 L C 2.512 179.343 176.870 -0.064 0.000 1.089 289 L CA 1.409 56.262 54.840 0.022 0.000 0.757 289 L CB -0.570 41.541 42.059 0.087 0.000 0.899 289 L HN 0.424 nan 8.230 nan 0.000 0.434 290 S N -1.248 114.325 115.700 -0.212 0.000 2.547 290 S HA -0.151 4.335 4.470 0.027 0.000 0.235 290 S C 1.560 176.212 174.600 0.087 0.000 0.980 290 S CA 0.426 58.575 58.200 -0.085 0.000 0.941 290 S CB -0.440 62.692 63.200 -0.114 0.000 0.763 290 S HN 0.400 nan 8.310 nan 0.000 0.532 291 Y N 1.912 122.264 120.300 0.086 0.000 2.529 291 Y HA 0.360 4.926 4.550 0.027 0.000 0.290 291 Y C 0.987 177.032 175.900 0.241 0.000 1.177 291 Y CA -1.595 56.602 58.100 0.161 0.000 1.305 291 Y CB -1.671 36.900 38.460 0.185 0.000 1.047 291 Y HN 0.332 nan 8.280 nan 0.000 0.522 292 N N 2.248 121.130 118.700 0.303 0.000 2.356 292 N HA -0.077 4.679 4.740 0.027 0.000 0.252 292 N C 0.709 176.357 175.510 0.229 0.000 1.241 292 N CA 0.343 53.555 53.050 0.271 0.000 0.861 292 N CB 0.378 38.965 38.487 0.166 0.000 1.075 292 N HN 0.419 nan 8.380 nan 0.000 0.461 293 R N 1.227 121.879 120.500 0.254 0.000 2.569 293 R HA 0.296 4.652 4.340 0.027 0.000 0.422 293 R C -0.415 176.010 176.300 0.210 0.000 0.980 293 R CA -0.615 55.590 56.100 0.175 0.000 1.164 293 R CB -0.442 29.905 30.300 0.077 0.000 1.520 293 R HN 0.394 nan 8.270 nan 0.000 0.567 294 N N 0.859 119.689 118.700 0.217 0.000 2.727 294 N HA -0.218 4.539 4.740 0.027 0.000 0.249 294 N C -1.351 174.303 175.510 0.241 0.000 1.048 294 N CA 1.345 54.500 53.050 0.175 0.000 0.714 294 N CB -0.994 37.566 38.487 0.120 0.000 0.959 294 N HN 0.527 nan 8.380 nan 0.000 0.544 295 W N 1.774 123.171 121.300 0.162 0.000 2.316 295 W HA 0.322 5.000 4.660 0.030 0.000 0.308 295 W C 0.158 176.834 176.519 0.262 0.000 1.106 295 W CA -0.656 56.807 57.345 0.197 0.000 1.262 295 W CB 0.570 30.155 29.460 0.207 0.000 1.233 295 W HN -0.036 nan 8.180 nan 0.000 0.447 296 R N 5.097 125.338 120.500 -0.432 0.000 2.346 296 R HA 0.282 4.638 4.340 0.027 0.000 0.311 296 R C 0.675 176.553 176.300 -0.705 0.000 0.983 296 R CA -0.670 55.161 56.100 -0.448 0.000 0.880 296 R CB 1.833 31.980 30.300 -0.256 0.000 1.100 296 R HN 0.463 nan 8.270 nan 0.000 0.453 297 V N 1.200 120.848 119.914 -0.444 0.000 2.270 297 V HA -0.177 3.959 4.120 0.027 0.000 0.245 297 V C 0.755 177.103 176.094 0.422 0.000 1.043 297 V CA 1.349 63.656 62.300 0.011 0.000 1.014 297 V CB 0.066 32.045 31.823 0.261 0.000 0.645 297 V HN 0.783 nan 8.190 nan 0.000 0.447 298 C N 0.873 120.411 119.300 0.396 0.000 2.301 298 C HA 0.742 5.219 4.460 0.027 0.000 0.313 298 C C 1.099 176.377 174.990 0.480 0.000 1.121 298 C CA -0.363 58.979 59.018 0.540 0.000 1.507 298 C CB -0.132 28.036 27.740 0.713 0.000 1.975 298 C HN 0.514 nan 8.230 nan 0.000 0.425 299 A N 2.361 125.361 122.820 0.299 0.000 2.470 299 A HA 0.429 4.766 4.320 0.027 0.000 0.251 299 A C 0.843 178.652 177.584 0.374 0.000 1.245 299 A CA -0.128 52.144 52.037 0.391 0.000 0.932 299 A CB -0.150 18.962 19.000 0.187 0.000 1.037 299 A HN 0.989 nan 8.150 nan 0.000 0.522 300 L N -0.578 120.728 121.223 0.139 0.000 3.762 300 L HA -0.213 4.144 4.340 0.027 0.000 0.460 300 L C 0.859 177.728 176.870 -0.002 0.000 1.255 300 L CA 0.410 55.209 54.840 -0.068 0.000 0.783 300 L CB -1.610 40.169 42.059 -0.465 0.000 1.600 300 L HN 0.520 nan 8.230 nan 0.000 0.862 301 L N -0.630 120.530 121.223 -0.104 0.000 2.353 301 L HA -0.160 4.196 4.340 0.027 0.000 0.220 301 L C 2.123 178.900 176.870 -0.155 0.000 1.133 301 L CA 1.410 56.175 54.840 -0.125 0.000 0.798 301 L CB -0.358 41.599 42.059 -0.170 0.000 0.922 301 L HN 0.845 nan 8.230 nan 0.000 0.445 302 S N -2.539 113.075 115.700 -0.143 0.000 2.607 302 S HA -0.048 4.439 4.470 0.027 0.000 0.224 302 S C 1.257 175.783 174.600 -0.123 0.000 0.969 302 S CA 0.032 58.156 58.200 -0.128 0.000 0.927 302 S CB -0.394 62.736 63.200 -0.116 0.000 0.772 302 S HN 0.433 nan 8.310 nan 0.000 0.533 303 C N 2.367 121.587 119.300 -0.134 0.000 3.115 303 C HA 0.323 4.800 4.460 0.027 0.000 0.277 303 C C 2.375 177.209 174.990 -0.260 0.000 1.460 303 C CA -0.020 58.936 59.018 -0.104 0.000 1.789 303 C CB -1.176 26.566 27.740 0.003 0.000 2.674 303 C HN 0.795 nan 8.230 nan 0.000 0.582 304 T N -2.062 112.176 114.554 -0.527 0.000 2.977 304 T HA -0.096 4.270 4.350 0.027 0.000 0.271 304 T C 1.435 175.979 174.700 -0.260 0.000 1.105 304 T CA 1.662 63.250 62.100 -0.853 0.000 1.116 304 T CB -0.198 68.338 68.868 -0.552 0.000 0.878 304 T HN 0.389 nan 8.240 nan 0.000 0.509 305 S N -0.178 115.457 115.700 -0.109 0.000 2.556 305 S HA 0.128 4.615 4.470 0.027 0.000 0.216 305 S C 0.535 175.162 174.600 0.046 0.000 0.970 305 S CA -0.593 57.602 58.200 -0.009 0.000 0.912 305 S CB -0.337 62.833 63.200 -0.051 0.000 0.790 305 S HN 0.646 nan 8.310 nan 0.000 0.504 306 H N 3.203 122.261 119.070 -0.021 0.000 2.972 306 H HA 0.019 4.589 4.556 0.023 0.000 0.343 306 H C 1.365 176.730 175.328 0.062 0.000 1.054 306 H CA 0.882 56.937 56.048 0.012 0.000 1.412 306 H CB 0.751 30.526 29.762 0.022 0.000 1.385 306 H HN 0.295 nan 8.280 nan 0.000 0.600 307 K N 3.157 123.587 120.400 0.050 0.000 2.097 307 K HA -0.113 4.224 4.320 0.027 0.000 0.206 307 K C 0.355 177.052 176.600 0.162 0.000 1.049 307 K CA 1.812 58.153 56.287 0.090 0.000 0.933 307 K CB 0.224 32.714 32.500 -0.017 0.000 0.717 307 K HN 0.444 nan 8.250 nan 0.000 0.442 308 D N 0.247 120.794 120.400 0.244 0.000 2.319 308 D HA -0.061 4.595 4.640 0.027 0.000 0.230 308 D C -0.355 175.921 176.300 -0.039 0.000 1.094 308 D CA -0.077 53.964 54.000 0.068 0.000 0.856 308 D CB -0.378 40.425 40.800 0.005 0.000 0.915 308 D HN 0.222 nan 8.370 nan 0.000 0.517 309 Y N 3.581 123.827 120.300 -0.089 0.000 2.805 309 Y HA -0.030 4.534 4.550 0.024 0.000 0.331 309 Y C -1.237 174.420 175.900 -0.405 0.000 1.241 309 Y CA -1.207 56.716 58.100 -0.296 0.000 1.546 309 Y CB 0.919 39.194 38.460 -0.308 0.000 1.248 309 Y HN -0.063 nan 8.280 nan 0.000 0.559 310 P HA -0.043 nan 4.420 nan 0.000 0.240 310 P C 0.029 176.992 177.300 -0.563 0.000 1.190 310 P CA 0.944 63.558 63.100 -0.810 0.000 0.781 310 P CB 0.222 31.396 31.700 -0.877 0.000 0.931 311 F N -1.196 118.373 119.950 -0.636 0.000 2.668 311 F HA 0.239 4.786 4.527 0.033 0.000 0.301 311 F C 2.050 177.868 175.800 0.030 0.000 1.106 311 F CA -0.752 57.109 58.000 -0.232 0.000 1.289 311 F CB -0.914 37.969 39.000 -0.196 0.000 1.006 311 F HN -0.044 nan 8.300 nan 0.000 0.535 312 H N -0.451 118.796 119.070 0.294 0.000 2.363 312 H HA 0.029 4.601 4.556 0.025 0.000 0.301 312 H C 0.822 176.243 175.328 0.155 0.000 1.074 312 H CA 0.653 56.844 56.048 0.238 0.000 1.354 312 H CB -0.088 29.789 29.762 0.191 0.000 1.397 312 H HN 0.091 nan 8.280 nan 0.000 0.516 313 E N 1.834 122.169 120.200 0.224 0.000 2.442 313 E HA -0.096 4.270 4.350 0.027 0.000 0.262 313 E C 1.332 178.029 176.600 0.162 0.000 1.004 313 E CA 0.155 56.632 56.400 0.128 0.000 0.928 313 E CB 0.928 30.640 29.700 0.020 0.000 0.937 313 E HN 0.472 nan 8.360 nan 0.000 0.446 314 E N 2.408 122.708 120.200 0.167 0.000 2.130 314 E HA -0.197 4.169 4.350 0.027 0.000 0.196 314 E C 0.232 177.047 176.600 0.358 0.000 0.998 314 E CA 1.321 57.869 56.400 0.247 0.000 0.806 314 E CB 0.128 30.005 29.700 0.295 0.000 0.738 314 E HN 0.402 nan 8.360 nan 0.000 0.459 315 F N 0.000 120.024 119.950 0.124 0.000 2.286 315 F HA 0.000 4.545 4.527 0.030 0.000 0.279 315 F CA 0.000 58.069 58.000 0.115 0.000 1.383 315 F CB 0.000 39.018 39.000 0.030 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574