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 2ddr_1_C DATA FIRST_RESID 8 DATA SEQUENCE DTLKVMTHNV YMLSTNLYPN WGQTERADLI GAADYIKNQD VVILNEVFDN DATA SEQUENCE SASDRLLGNL KKEYPNQTAV LGRSSGSEWD KTLGNYSSST PEDGGVAIVS DATA SEQUENCE KWPIAEKIQY VFAKGcGPDN LSNKGFVYTK IKKNDRFVHV IGTHLQAEDS DATA SEQUENCE McGKTSPASV RTNQLKEIQD FIKNKNIPNN EYVLIGGDMN VNKINAENNN DATA SEQUENCE DSEYASMFKT LNASVPSYTG HTATWDATTN SIAKYNFPDS PAEYLDYIIA DATA SEQUENCE SKDHANPSYI ENKVLQPKSP QWTVTSWFQK YTYNDYSDHY PVEATISM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.279 176.300 -0.036 0.000 2.045 8 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 8 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 9 T N 0.530 115.065 114.554 -0.031 0.000 2.876 9 T HA 0.638 5.021 4.350 0.054 0.000 0.289 9 T C -1.307 173.372 174.700 -0.036 0.000 1.014 9 T CA -0.443 61.641 62.100 -0.026 0.000 0.986 9 T CB 1.334 70.209 68.868 0.012 0.000 1.021 9 T HN 0.389 nan 8.240 nan 0.000 0.458 10 L N 2.846 124.037 121.223 -0.054 0.000 2.356 10 L HA 0.607 4.980 4.340 0.054 0.000 0.277 10 L C -0.964 175.911 176.870 0.009 0.000 0.996 10 L CA -0.374 54.440 54.840 -0.043 0.000 0.822 10 L CB 1.078 43.069 42.059 -0.114 0.000 1.256 10 L HN 0.485 nan 8.230 nan 0.000 0.413 11 K N 4.882 125.317 120.400 0.059 0.000 2.339 11 K HA 0.685 5.038 4.320 0.054 0.000 0.264 11 K C -1.448 175.196 176.600 0.075 0.000 0.986 11 K CA -0.674 55.656 56.287 0.072 0.000 0.866 11 K CB 2.114 34.671 32.500 0.096 0.000 1.103 11 K HN 0.400 nan 8.250 nan 0.000 0.441 12 V N 4.197 124.143 119.914 0.053 0.000 2.656 12 V HA 0.485 4.638 4.120 0.054 0.000 0.307 12 V C -0.516 175.601 176.094 0.039 0.000 1.051 12 V CA -0.902 61.424 62.300 0.043 0.000 0.893 12 V CB 1.835 33.682 31.823 0.042 0.000 0.999 12 V HN 0.805 nan 8.190 nan 0.000 0.426 13 M N 3.299 122.909 119.600 0.017 0.000 2.530 13 M HA 0.706 5.218 4.480 0.054 0.000 0.307 13 M C -0.891 175.423 176.300 0.023 0.000 1.161 13 M CA -0.095 55.220 55.300 0.024 0.000 0.903 13 M CB 2.391 35.003 32.600 0.020 0.000 1.711 13 M HN 0.729 nan 8.290 nan 0.000 0.451 14 T N 2.498 117.079 114.554 0.045 0.000 2.861 14 T HA 0.475 4.858 4.350 0.054 0.000 0.287 14 T C -2.029 172.737 174.700 0.110 0.000 1.003 14 T CA -0.306 61.828 62.100 0.056 0.000 0.977 14 T CB 0.830 69.730 68.868 0.053 0.000 0.996 14 T HN 0.867 nan 8.240 nan 0.000 0.448 15 H N 4.089 123.143 119.070 -0.026 0.000 3.017 15 H HA 0.316 4.911 4.556 0.066 0.000 0.340 15 H C -0.889 174.380 175.328 -0.099 0.000 1.014 15 H CA -0.853 55.181 56.048 -0.023 0.000 1.341 15 H CB 1.041 30.837 29.762 0.057 0.000 1.739 15 H HN 0.521 nan 8.280 nan 0.000 0.506 16 N N 4.614 123.275 118.700 -0.066 0.000 2.402 16 N HA -0.007 4.766 4.740 0.054 0.000 0.252 16 N C 0.860 176.127 175.510 -0.406 0.000 1.118 16 N CA 0.021 52.860 53.050 -0.351 0.000 0.945 16 N CB 1.172 39.258 38.487 -0.668 0.000 1.147 16 N HN 0.508 nan 8.380 nan 0.000 0.495 17 V N 2.613 122.285 119.914 -0.404 0.000 3.646 17 V HA 0.138 4.290 4.120 0.054 0.000 0.277 17 V C 0.484 176.493 176.094 -0.140 0.000 1.274 17 V CA -0.364 61.707 62.300 -0.381 0.000 1.164 17 V CB -1.924 29.716 31.823 -0.306 0.000 0.926 17 V HN 0.657 nan 8.190 nan 0.000 0.442 18 Y N 1.116 121.251 120.300 -0.275 0.000 2.988 18 Y HA -0.273 4.309 4.550 0.054 0.000 0.193 18 Y C 0.292 176.070 175.900 -0.204 0.000 1.388 18 Y CA 0.423 58.391 58.100 -0.221 0.000 0.904 18 Y CB -1.319 36.990 38.460 -0.251 0.000 1.297 18 Y HN 0.526 nan 8.280 nan 0.000 0.432 19 M N 4.597 124.066 119.600 -0.218 0.000 2.986 19 M HA 0.281 4.794 4.480 0.054 0.000 0.241 19 M C -0.193 176.071 176.300 -0.059 0.000 1.191 19 M CA -0.301 54.885 55.300 -0.190 0.000 1.143 19 M CB 0.169 32.691 32.600 -0.129 0.000 1.242 19 M HN 0.199 nan 8.290 nan 0.000 0.543 20 L N 0.356 121.469 121.223 -0.184 0.000 2.482 20 L HA 0.128 4.501 4.340 0.054 0.000 0.273 20 L C 1.163 178.100 176.870 0.111 0.000 1.228 20 L CA -0.002 54.850 54.840 0.020 0.000 0.827 20 L CB 0.522 42.491 42.059 -0.150 0.000 1.099 20 L HN 0.480 nan 8.230 nan 0.000 0.494 21 S N -0.110 115.680 115.700 0.151 0.000 2.537 21 S HA -0.011 4.492 4.470 0.054 0.000 0.286 21 S C 1.280 175.958 174.600 0.130 0.000 1.299 21 S CA -0.182 58.089 58.200 0.119 0.000 1.067 21 S CB 0.668 63.912 63.200 0.074 0.000 0.864 21 S HN 0.764 nan 8.310 nan 0.000 0.494 22 T N 2.263 116.871 114.554 0.089 0.000 3.113 22 T HA -0.009 4.374 4.350 0.054 0.000 0.263 22 T C 1.204 175.931 174.700 0.045 0.000 1.143 22 T CA 1.110 63.258 62.100 0.080 0.000 1.090 22 T CB -0.617 68.279 68.868 0.048 0.000 0.922 22 T HN 0.744 nan 8.240 nan 0.000 0.521 23 N N 0.509 119.227 118.700 0.031 0.000 2.409 23 N HA 0.202 4.974 4.740 0.054 0.000 0.179 23 N C 1.459 176.949 175.510 -0.034 0.000 1.032 23 N CA 0.557 53.606 53.050 -0.001 0.000 0.898 23 N CB -0.058 38.428 38.487 -0.001 0.000 0.971 23 N HN 0.368 nan 8.380 nan 0.000 0.441 24 L N -1.360 119.841 121.223 -0.037 0.000 2.500 24 L HA 0.160 4.533 4.340 0.054 0.000 0.219 24 L C -0.383 176.244 176.870 -0.405 0.000 1.057 24 L CA 0.337 55.062 54.840 -0.193 0.000 0.854 24 L CB 0.418 42.385 42.059 -0.152 0.000 1.078 24 L HN 0.109 nan 8.230 nan 0.000 0.480 25 Y N -0.399 119.943 120.300 0.069 0.000 2.705 25 Y HA 0.292 4.876 4.550 0.056 0.000 0.355 25 Y C -1.907 174.019 175.900 0.043 0.000 1.039 25 Y CA -1.939 56.218 58.100 0.095 0.000 1.233 25 Y CB 0.578 39.191 38.460 0.255 0.000 1.103 25 Y HN -0.107 nan 8.280 nan 0.000 0.624 26 P HA -0.112 nan 4.420 nan 0.000 0.218 26 P C -0.234 177.066 177.300 -0.000 0.000 1.148 26 P CA 1.513 64.621 63.100 0.014 0.000 0.822 26 P CB 0.287 31.961 31.700 -0.044 0.000 0.784 27 N N -2.070 116.597 118.700 -0.055 0.000 2.699 27 N HA 0.166 4.938 4.740 0.054 0.000 0.317 27 N C -0.419 175.030 175.510 -0.102 0.000 1.661 27 N CA -0.263 52.724 53.050 -0.105 0.000 0.979 27 N CB -0.357 37.980 38.487 -0.250 0.000 1.329 27 N HN 0.155 nan 8.380 nan 0.000 0.497 28 W N 0.104 121.409 121.300 0.007 0.000 3.102 28 W HA 0.269 4.963 4.660 0.057 0.000 0.401 28 W C 1.085 177.583 176.519 -0.035 0.000 1.070 28 W CA -0.615 56.731 57.345 0.001 0.000 1.921 28 W CB 0.705 30.103 29.460 -0.104 0.000 1.118 28 W HN 0.321 nan 8.180 nan 0.000 0.647 29 G N 1.467 110.393 108.800 0.210 0.000 2.283 29 G HA2 -0.433 3.560 3.960 0.054 0.000 0.280 29 G HA3 -0.433 3.560 3.960 0.054 0.000 0.280 29 G C 0.790 175.560 174.900 -0.216 0.000 1.029 29 G CA 0.801 45.871 45.100 -0.050 0.000 0.840 29 G HN 0.353 nan 8.290 nan 0.000 0.505 30 Q N -0.570 119.182 119.800 -0.079 0.000 2.061 30 Q HA -0.050 4.323 4.340 0.054 0.000 0.204 30 Q C 2.865 178.800 176.000 -0.109 0.000 0.984 30 Q CA 2.480 58.219 55.803 -0.106 0.000 0.846 30 Q CB -0.472 28.241 28.738 -0.043 0.000 0.902 30 Q HN 0.553 nan 8.270 nan 0.000 0.421 31 T N 0.633 115.145 114.554 -0.071 0.000 2.674 31 T HA -0.156 4.226 4.350 0.054 0.000 0.265 31 T C 1.505 176.159 174.700 -0.078 0.000 1.039 31 T CA 1.600 63.666 62.100 -0.056 0.000 1.150 31 T CB -0.250 68.601 68.868 -0.028 0.000 0.864 31 T HN 0.291 nan 8.240 nan 0.000 0.427 32 E N 1.002 121.140 120.200 -0.103 0.000 2.058 32 E HA -0.081 4.302 4.350 0.054 0.000 0.194 32 E C 2.397 178.885 176.600 -0.187 0.000 0.997 32 E CA 1.013 57.342 56.400 -0.118 0.000 0.801 32 E CB -0.165 29.471 29.700 -0.107 0.000 0.746 32 E HN 0.341 nan 8.360 nan 0.000 0.450 33 R N 0.162 120.467 120.500 -0.325 0.000 2.148 33 R HA 0.010 4.383 4.340 0.054 0.000 0.227 33 R C 2.253 178.501 176.300 -0.086 0.000 1.103 33 R CA 0.887 56.818 56.100 -0.282 0.000 0.983 33 R CB -0.267 29.791 30.300 -0.402 0.000 0.874 33 R HN 0.169 nan 8.270 nan 0.000 0.451 34 A N 1.444 124.212 122.820 -0.086 0.000 1.902 34 A HA -0.192 4.161 4.320 0.054 0.000 0.217 34 A C 1.448 179.023 177.584 -0.015 0.000 1.181 34 A CA 1.743 53.753 52.037 -0.044 0.000 0.623 34 A CB -0.249 18.724 19.000 -0.046 0.000 0.818 34 A HN 0.137 nan 8.150 nan 0.000 0.443 35 D N -0.085 120.307 120.400 -0.015 0.000 2.123 35 D HA -0.046 4.626 4.640 0.054 0.000 0.200 35 D C 1.994 178.323 176.300 0.048 0.000 0.976 35 D CA 0.821 54.826 54.000 0.009 0.000 0.831 35 D CB -0.291 40.513 40.800 0.006 0.000 0.974 35 D HN 0.436 nan 8.370 nan 0.000 0.469 36 L N 0.343 121.610 121.223 0.074 0.000 2.027 36 L HA -0.097 4.275 4.340 0.054 0.000 0.206 36 L C 2.470 179.525 176.870 0.308 0.000 1.074 36 L CA 0.782 55.742 54.840 0.199 0.000 0.745 36 L CB -0.314 41.852 42.059 0.179 0.000 0.898 36 L HN 0.015 nan 8.230 nan 0.000 0.433 37 I N -0.093 120.620 120.570 0.239 0.000 2.252 37 I HA -0.187 4.015 4.170 0.054 0.000 0.245 37 I C 2.622 178.706 176.117 -0.055 0.000 1.102 37 I CA 1.354 62.697 61.300 0.072 0.000 1.385 37 I CB -0.812 37.232 38.000 0.074 0.000 1.064 37 I HN 0.269 nan 8.210 nan 0.000 0.414 38 G N 0.433 109.228 108.800 -0.009 0.000 2.450 38 G HA2 -0.198 3.794 3.960 0.054 0.000 0.220 38 G HA3 -0.198 3.794 3.960 0.054 0.000 0.220 38 G C 1.588 176.470 174.900 -0.030 0.000 1.130 38 G CA 0.831 45.916 45.100 -0.025 0.000 0.760 38 G HN 0.510 nan 8.290 nan 0.000 0.557 39 A N -0.271 122.550 122.820 0.002 0.000 2.308 39 A HA 0.760 5.112 4.320 0.054 0.000 0.217 39 A C 1.410 178.999 177.584 0.009 0.000 1.216 39 A CA 0.781 52.823 52.037 0.009 0.000 0.864 39 A CB -0.062 18.963 19.000 0.041 0.000 0.902 39 A HN 0.693 nan 8.150 nan 0.000 0.499 40 A N 0.206 123.007 122.820 -0.032 0.000 2.445 40 A HA 0.334 4.686 4.320 0.054 0.000 0.242 40 A C 0.610 178.110 177.584 -0.140 0.000 1.075 40 A CA 0.116 52.117 52.037 -0.059 0.000 0.777 40 A CB 0.196 19.009 19.000 -0.311 0.000 1.013 40 A HN 0.275 nan 8.150 nan 0.000 0.493 41 D N 0.236 120.628 120.400 -0.013 0.000 2.183 41 D HA -0.120 4.553 4.640 0.054 0.000 0.203 41 D C 1.622 177.899 176.300 -0.040 0.000 0.969 41 D CA 2.078 56.072 54.000 -0.010 0.000 0.842 41 D CB -0.289 40.547 40.800 0.060 0.000 0.957 41 D HN 0.841 nan 8.370 nan 0.000 0.484 42 Y N 0.446 120.725 120.300 -0.035 0.000 2.256 42 Y HA -0.050 4.521 4.550 0.035 0.000 0.288 42 Y C 1.906 177.776 175.900 -0.049 0.000 1.155 42 Y CA 0.756 58.824 58.100 -0.054 0.000 1.203 42 Y CB -0.697 37.703 38.460 -0.100 0.000 0.980 42 Y HN -0.047 nan 8.280 nan 0.000 0.530 43 I N 0.404 120.457 120.570 -0.861 0.000 3.684 43 I HA 0.025 4.228 4.170 0.054 0.000 0.304 43 I C 0.467 176.522 176.117 -0.103 0.000 1.278 43 I CA 0.109 61.082 61.300 -0.544 0.000 1.272 43 I CB -0.203 37.339 38.000 -0.763 0.000 1.029 43 I HN 0.139 nan 8.210 nan 0.000 0.458 44 K N 1.122 121.480 120.400 -0.070 0.000 2.102 44 K HA 0.210 4.563 4.320 0.054 0.000 0.244 44 K C 0.372 177.015 176.600 0.071 0.000 1.021 44 K CA -0.504 55.797 56.287 0.023 0.000 0.913 44 K CB 0.328 32.803 32.500 -0.042 0.000 1.062 44 K HN 0.082 nan 8.250 nan 0.000 0.485 45 N N 0.777 119.506 118.700 0.049 0.000 2.741 45 N HA -0.163 4.609 4.740 0.054 0.000 0.250 45 N C -0.868 174.718 175.510 0.126 0.000 1.115 45 N CA 1.005 54.089 53.050 0.057 0.000 0.724 45 N CB -0.841 37.669 38.487 0.038 0.000 1.090 45 N HN 0.519 nan 8.380 nan 0.000 0.558 46 Q N -0.026 119.917 119.800 0.238 0.000 2.241 46 Q HA 0.360 4.733 4.340 0.054 0.000 0.262 46 Q C 0.963 177.155 176.000 0.319 0.000 1.014 46 Q CA -0.480 55.459 55.803 0.227 0.000 0.885 46 Q CB 1.109 29.929 28.738 0.137 0.000 1.311 46 Q HN -0.009 nan 8.270 nan 0.000 0.461 47 D N -0.535 120.027 120.400 0.270 0.000 2.262 47 D HA 0.110 4.783 4.640 0.054 0.000 0.212 47 D C 0.035 176.528 176.300 0.321 0.000 0.964 47 D CA 0.821 55.058 54.000 0.395 0.000 0.875 47 D CB 1.035 42.070 40.800 0.393 0.000 0.996 47 D HN 0.121 nan 8.370 nan 0.000 0.497 48 V N 0.951 120.951 119.914 0.144 0.000 2.888 48 V HA 0.376 4.529 4.120 0.054 0.000 0.309 48 V C -0.533 175.498 176.094 -0.106 0.000 1.114 48 V CA -0.849 61.466 62.300 0.025 0.000 0.940 48 V CB 3.046 34.904 31.823 0.057 0.000 1.021 48 V HN -0.274 nan 8.190 nan 0.000 0.426 49 V N 4.940 124.721 119.914 -0.221 0.000 2.531 49 V HA 0.547 4.700 4.120 0.054 0.000 0.301 49 V C -0.483 175.536 176.094 -0.125 0.000 1.034 49 V CA -0.407 61.759 62.300 -0.224 0.000 0.865 49 V CB 1.952 33.516 31.823 -0.432 0.000 0.995 49 V HN 0.711 nan 8.190 nan 0.000 0.424 50 I N 5.656 126.193 120.570 -0.055 0.000 2.336 50 I HA 0.467 4.670 4.170 0.054 0.000 0.292 50 I C -0.563 175.537 176.117 -0.028 0.000 0.991 50 I CA -0.298 60.989 61.300 -0.022 0.000 1.227 50 I CB 1.354 39.363 38.000 0.015 0.000 1.366 50 I HN 0.348 nan 8.210 nan 0.000 0.466 51 L N 6.645 127.840 121.223 -0.048 0.000 2.346 51 L HA 0.530 4.903 4.340 0.054 0.000 0.274 51 L C -0.504 176.291 176.870 -0.124 0.000 1.007 51 L CA -0.525 54.267 54.840 -0.081 0.000 0.818 51 L CB 1.680 43.681 42.059 -0.095 0.000 1.284 51 L HN 0.614 nan 8.230 nan 0.000 0.424 52 N N 1.145 119.723 118.700 -0.205 0.000 2.292 52 N HA 0.302 5.074 4.740 0.054 0.000 0.303 52 N C -0.885 174.369 175.510 -0.428 0.000 1.140 52 N CA -0.793 52.067 53.050 -0.317 0.000 0.788 52 N CB 1.753 39.968 38.487 -0.453 0.000 1.361 52 N HN 0.601 nan 8.380 nan 0.000 0.489 53 E N -0.444 119.390 120.200 -0.611 0.000 2.513 53 E HA -0.158 4.224 4.350 0.054 0.000 0.257 53 E C -0.330 175.820 176.600 -0.749 0.000 1.098 53 E CA 0.151 55.976 56.400 -0.958 0.000 0.752 53 E CB -1.271 28.192 29.700 -0.395 0.000 1.324 53 E HN 0.405 nan 8.360 nan 0.000 0.403 54 V N -2.061 117.496 119.914 -0.595 0.000 2.135 54 V HA 0.220 4.373 4.120 0.054 0.000 0.287 54 V C 1.170 177.135 176.094 -0.215 0.000 1.607 54 V CA -0.077 62.043 62.300 -0.299 0.000 1.585 54 V CB -1.089 30.627 31.823 -0.178 0.000 1.470 54 V HN 0.203 nan 8.190 nan 0.000 0.513 55 F N 0.361 120.301 119.950 -0.017 0.000 2.187 55 F HA 0.092 4.653 4.527 0.057 0.000 0.295 55 F C 1.643 177.443 175.800 -0.001 0.000 1.091 55 F CA 0.572 58.573 58.000 0.001 0.000 1.308 55 F CB 0.050 39.052 39.000 0.004 0.000 1.030 55 F HN 0.448 nan 8.300 nan 0.000 0.487 56 D N 0.633 121.137 120.400 0.174 0.000 2.434 56 D HA -0.031 4.641 4.640 0.054 0.000 0.252 56 D C 0.859 177.196 176.300 0.063 0.000 1.185 56 D CA 0.171 54.230 54.000 0.097 0.000 0.886 56 D CB 0.449 41.282 40.800 0.054 0.000 1.148 56 D HN -0.058 nan 8.370 nan 0.000 0.483 57 N N 1.625 120.361 118.700 0.061 0.000 2.058 57 N HA -0.150 4.622 4.740 0.054 0.000 0.191 57 N C 1.563 177.087 175.510 0.023 0.000 1.037 57 N CA 1.003 54.079 53.050 0.044 0.000 0.848 57 N CB -0.228 38.285 38.487 0.043 0.000 1.021 57 N HN 0.287 nan 8.380 nan 0.000 0.422 58 S N 0.403 116.113 115.700 0.018 0.000 2.355 58 S HA -0.023 4.480 4.470 0.054 0.000 0.222 58 S C 2.049 176.648 174.600 -0.002 0.000 1.031 58 S CA 1.125 59.329 58.200 0.007 0.000 0.993 58 S CB -0.423 62.781 63.200 0.006 0.000 0.859 58 S HN 0.510 nan 8.310 nan 0.000 0.453 59 A N 1.763 124.581 122.820 -0.004 0.000 1.930 59 A HA -0.092 4.261 4.320 0.054 0.000 0.217 59 A C 2.359 179.927 177.584 -0.027 0.000 1.175 59 A CA 1.933 53.958 52.037 -0.020 0.000 0.627 59 A CB -0.922 18.060 19.000 -0.029 0.000 0.815 59 A HN 0.616 nan 8.150 nan 0.000 0.443 60 S N 0.337 116.025 115.700 -0.020 0.000 2.368 60 S HA -0.181 4.321 4.470 0.054 0.000 0.224 60 S C 1.400 175.986 174.600 -0.024 0.000 1.029 60 S CA 1.467 59.649 58.200 -0.030 0.000 0.988 60 S CB -0.551 62.635 63.200 -0.023 0.000 0.838 60 S HN 0.480 nan 8.310 nan 0.000 0.462 61 D N 1.417 121.809 120.400 -0.014 0.000 2.178 61 D HA -0.025 4.647 4.640 0.054 0.000 0.202 61 D C 2.080 178.370 176.300 -0.018 0.000 0.974 61 D CA 0.857 54.848 54.000 -0.015 0.000 0.841 61 D CB -0.373 40.422 40.800 -0.008 0.000 0.953 61 D HN 0.476 nan 8.370 nan 0.000 0.478 62 R N 0.148 120.637 120.500 -0.018 0.000 2.075 62 R HA -0.111 4.262 4.340 0.054 0.000 0.232 62 R C 2.179 178.467 176.300 -0.021 0.000 1.126 62 R CA 0.734 56.822 56.100 -0.018 0.000 0.963 62 R CB -0.327 29.962 30.300 -0.019 0.000 0.858 62 R HN 0.130 nan 8.270 nan 0.000 0.435 63 L N 1.208 122.415 121.223 -0.027 0.000 2.017 63 L HA -0.125 4.248 4.340 0.054 0.000 0.208 63 L C 1.998 178.854 176.870 -0.024 0.000 1.073 63 L CA 1.656 56.478 54.840 -0.029 0.000 0.745 63 L CB -0.509 41.524 42.059 -0.042 0.000 0.894 63 L HN 0.223 nan 8.230 nan 0.000 0.432 64 L N -0.528 120.679 121.223 -0.026 0.000 2.042 64 L HA -0.143 4.229 4.340 0.054 0.000 0.210 64 L C 2.528 179.389 176.870 -0.014 0.000 1.076 64 L CA 1.306 56.133 54.840 -0.022 0.000 0.749 64 L CB -1.406 40.636 42.059 -0.029 0.000 0.893 64 L HN 0.488 nan 8.230 nan 0.000 0.432 65 G N -0.285 108.504 108.800 -0.017 0.000 2.422 65 G HA2 -0.244 3.749 3.960 0.054 0.000 0.218 65 G HA3 -0.244 3.749 3.960 0.054 0.000 0.218 65 G C 1.372 176.263 174.900 -0.014 0.000 1.146 65 G CA 0.584 45.674 45.100 -0.017 0.000 0.769 65 G HN 0.325 nan 8.290 nan 0.000 0.547 66 N N 0.347 119.040 118.700 -0.012 0.000 2.309 66 N HA 0.019 4.791 4.740 0.054 0.000 0.182 66 N C 1.992 177.500 175.510 -0.003 0.000 1.018 66 N CA 0.482 53.526 53.050 -0.011 0.000 0.876 66 N CB -0.098 38.382 38.487 -0.010 0.000 0.972 66 N HN 0.305 nan 8.380 nan 0.000 0.434 67 L N 0.147 121.380 121.223 0.017 0.000 2.558 67 L HA 0.095 4.468 4.340 0.054 0.000 0.225 67 L C 2.049 178.961 176.870 0.070 0.000 1.128 67 L CA 0.131 55.018 54.840 0.078 0.000 0.868 67 L CB -0.003 42.122 42.059 0.110 0.000 1.006 67 L HN -0.052 nan 8.230 nan 0.000 0.454 68 K N 1.382 121.790 120.400 0.013 0.000 2.063 68 K HA -0.242 4.110 4.320 0.054 0.000 0.208 68 K C 2.066 178.634 176.600 -0.054 0.000 1.048 68 K CA 1.510 57.790 56.287 -0.011 0.000 0.928 68 K CB -0.007 32.479 32.500 -0.024 0.000 0.713 68 K HN -0.081 nan 8.250 nan 0.000 0.442 69 K N 1.074 121.429 120.400 -0.074 0.000 2.009 69 K HA -0.187 4.165 4.320 0.054 0.000 0.210 69 K C 2.026 178.511 176.600 -0.192 0.000 1.049 69 K CA 2.286 58.505 56.287 -0.113 0.000 0.929 69 K CB -0.332 32.107 32.500 -0.102 0.000 0.714 69 K HN 0.397 nan 8.250 nan 0.000 0.440 70 E N -1.828 118.203 120.200 -0.281 0.000 2.170 70 E HA -0.063 4.320 4.350 0.054 0.000 0.191 70 E C -0.316 175.848 176.600 -0.727 0.000 0.981 70 E CA 0.375 56.442 56.400 -0.556 0.000 0.830 70 E CB 0.225 29.467 29.700 -0.763 0.000 0.775 70 E HN 0.334 nan 8.360 nan 0.000 0.470 71 Y N 0.342 120.578 120.300 -0.107 0.000 2.658 71 Y HA 0.286 4.863 4.550 0.045 0.000 0.362 71 Y C -2.000 173.847 175.900 -0.088 0.000 1.017 71 Y CA -2.429 55.611 58.100 -0.101 0.000 1.134 71 Y CB 1.350 39.763 38.460 -0.078 0.000 1.144 71 Y HN 0.098 nan 8.280 nan 0.000 0.655 72 P HA -0.108 nan 4.420 nan 0.000 0.223 72 P C -0.418 176.874 177.300 -0.012 0.000 1.151 72 P CA 0.928 64.012 63.100 -0.026 0.000 0.787 72 P CB 0.517 32.178 31.700 -0.064 0.000 0.788 73 N N 1.714 120.418 118.700 0.007 0.000 2.420 73 N HA 0.160 4.933 4.740 0.054 0.000 0.249 73 N C 0.051 175.562 175.510 0.002 0.000 1.033 73 N CA 0.140 53.193 53.050 0.005 0.000 0.944 73 N CB 0.960 39.465 38.487 0.031 0.000 1.113 73 N HN 0.323 nan 8.380 nan 0.000 0.502 74 Q N 0.288 120.067 119.800 -0.034 0.000 2.389 74 Q HA 0.374 4.746 4.340 0.054 0.000 0.277 74 Q C -0.119 175.811 176.000 -0.116 0.000 1.082 74 Q CA -0.945 54.825 55.803 -0.055 0.000 0.810 74 Q CB 2.175 30.883 28.738 -0.050 0.000 1.374 74 Q HN 0.553 nan 8.270 nan 0.000 0.422 75 T N -1.907 112.569 114.554 -0.131 0.000 2.881 75 T HA 0.770 5.153 4.350 0.054 0.000 0.278 75 T C 0.292 174.824 174.700 -0.279 0.000 0.982 75 T CA -0.513 61.424 62.100 -0.272 0.000 0.989 75 T CB 1.224 69.990 68.868 -0.169 0.000 1.058 75 T HN 0.647 nan 8.240 nan 0.000 0.529 76 A N 0.814 123.323 122.820 -0.520 0.000 2.267 76 A HA 0.615 4.967 4.320 0.054 0.000 0.271 76 A C 0.156 177.775 177.584 0.058 0.000 1.131 76 A CA -0.805 51.074 52.037 -0.263 0.000 0.818 76 A CB 0.038 18.807 19.000 -0.386 0.000 1.118 76 A HN 0.834 nan 8.150 nan 0.000 0.501 77 V N 1.217 121.225 119.914 0.157 0.000 2.461 77 V HA 0.180 4.333 4.120 0.054 0.000 0.275 77 V C 0.358 176.656 176.094 0.341 0.000 1.047 77 V CA -0.388 62.035 62.300 0.205 0.000 0.955 77 V CB 0.710 32.598 31.823 0.109 0.000 0.988 77 V HN 0.777 nan 8.190 nan 0.000 0.471 78 L N 5.833 127.231 121.223 0.292 0.000 2.653 78 L HA 0.307 4.679 4.340 0.054 0.000 0.288 78 L C 1.284 178.213 176.870 0.098 0.000 1.243 78 L CA 1.881 56.785 54.840 0.106 0.000 0.906 78 L CB -0.202 41.845 42.059 -0.020 0.000 1.154 78 L HN 1.045 nan 8.230 nan 0.000 0.498 79 G N 3.505 112.344 108.800 0.066 0.000 2.155 79 G HA2 -0.387 3.606 3.960 0.054 0.000 0.257 79 G HA3 -0.387 3.606 3.960 0.054 0.000 0.257 79 G C 1.192 176.251 174.900 0.264 0.000 0.983 79 G CA 0.749 45.969 45.100 0.200 0.000 0.676 79 G HN 0.847 nan 8.290 nan 0.000 0.528 80 R N 0.240 120.900 120.500 0.267 0.000 2.223 80 R HA 0.362 4.734 4.340 0.054 0.000 0.198 80 R C 1.157 177.607 176.300 0.249 0.000 0.984 80 R CA 1.477 57.709 56.100 0.220 0.000 1.018 80 R CB 0.166 30.573 30.300 0.178 0.000 0.945 80 R HN 0.798 nan 8.270 nan 0.000 0.479 81 S N -1.832 114.050 115.700 0.304 0.000 2.643 81 S HA 0.269 4.772 4.470 0.054 0.000 0.270 81 S C -0.420 174.229 174.600 0.082 0.000 1.166 81 S CA -0.462 57.877 58.200 0.231 0.000 0.815 81 S CB 1.686 64.989 63.200 0.171 0.000 1.139 81 S HN 0.059 nan 8.310 nan 0.000 0.472 82 S N -1.043 114.637 115.700 -0.033 0.000 3.025 82 S HA 0.552 5.054 4.470 0.054 0.000 0.251 82 S C 0.581 175.161 174.600 -0.032 0.000 0.954 82 S CA -0.252 57.810 58.200 -0.229 0.000 1.092 82 S CB -0.110 62.650 63.200 -0.734 0.000 1.079 82 S HN 1.287 nan 8.310 nan 0.000 0.543 83 G N 1.917 110.758 108.800 0.069 0.000 2.509 83 G HA2 0.432 4.425 3.960 0.054 0.000 0.269 83 G HA3 0.432 4.425 3.960 0.054 0.000 0.269 83 G C 0.929 175.863 174.900 0.057 0.000 1.416 83 G CA -0.047 45.078 45.100 0.042 0.000 1.052 83 G HN 0.688 nan 8.290 nan 0.000 0.542 84 S N -0.243 115.468 115.700 0.019 0.000 2.595 84 S HA -0.095 4.408 4.470 0.054 0.000 0.235 84 S C 1.646 176.229 174.600 -0.028 0.000 0.974 84 S CA 1.459 59.666 58.200 0.011 0.000 0.942 84 S CB -0.182 63.017 63.200 -0.001 0.000 0.766 84 S HN 0.702 nan 8.310 nan 0.000 0.536 85 E N 0.165 120.311 120.200 -0.090 0.000 2.418 85 E HA -0.069 4.314 4.350 0.054 0.000 0.197 85 E C -0.441 175.902 176.600 -0.428 0.000 1.026 85 E CA 0.139 56.376 56.400 -0.272 0.000 0.862 85 E CB -0.302 29.181 29.700 -0.362 0.000 0.799 85 E HN 0.807 nan 8.360 nan 0.000 0.518 86 W N 0.874 122.150 121.300 -0.039 0.000 2.632 86 W HA 0.311 5.002 4.660 0.052 0.000 0.328 86 W C 0.731 177.238 176.519 -0.020 0.000 1.044 86 W CA -0.956 56.368 57.345 -0.036 0.000 1.225 86 W CB 1.558 30.970 29.460 -0.080 0.000 1.396 86 W HN -0.245 nan 8.180 nan 0.000 0.499 87 D N 1.386 121.951 120.400 0.276 0.000 2.224 87 D HA -0.030 4.642 4.640 0.054 0.000 0.205 87 D C 0.103 176.491 176.300 0.148 0.000 0.965 87 D CA 1.359 55.463 54.000 0.172 0.000 0.852 87 D CB 0.468 41.371 40.800 0.172 0.000 0.947 87 D HN 0.303 nan 8.370 nan 0.000 0.494 88 K N -0.746 119.754 120.400 0.167 0.000 2.542 88 K HA 0.330 4.683 4.320 0.054 0.000 0.259 88 K C -1.266 175.299 176.600 -0.058 0.000 0.932 88 K CA -0.446 55.877 56.287 0.060 0.000 0.820 88 K CB 2.612 35.156 32.500 0.074 0.000 1.345 88 K HN -0.298 nan 8.250 nan 0.000 0.432 89 T N 3.051 117.506 114.554 -0.165 0.000 2.842 89 T HA 0.444 4.827 4.350 0.054 0.000 0.308 89 T C -0.440 174.073 174.700 -0.311 0.000 1.041 89 T CA -0.565 61.317 62.100 -0.364 0.000 0.964 89 T CB 0.194 68.784 68.868 -0.463 0.000 0.972 89 T HN 0.249 nan 8.240 nan 0.000 0.460 90 L N 2.158 123.149 121.223 -0.387 0.000 2.331 90 L HA 0.868 5.241 4.340 0.054 0.000 0.268 90 L C 1.114 177.558 176.870 -0.710 0.000 1.015 90 L CA -0.783 53.791 54.840 -0.442 0.000 0.807 90 L CB 1.156 43.007 42.059 -0.347 0.000 1.293 90 L HN 0.853 nan 8.230 nan 0.000 0.451 91 G N 0.703 109.041 108.800 -0.769 0.000 2.632 91 G HA2 -0.304 3.688 3.960 0.054 0.000 0.224 91 G HA3 -0.304 3.688 3.960 0.054 0.000 0.224 91 G C -0.109 174.599 174.900 -0.319 0.000 1.341 91 G CA 0.108 44.766 45.100 -0.737 0.000 0.880 91 G HN 0.872 nan 8.290 nan 0.000 0.566 92 N N 0.081 118.652 118.700 -0.216 0.000 2.906 92 N HA 0.164 4.937 4.740 0.054 0.000 0.282 92 N C 0.328 175.785 175.510 -0.087 0.000 1.293 92 N CA -0.257 52.730 53.050 -0.105 0.000 1.059 92 N CB -0.268 38.185 38.487 -0.057 0.000 1.388 92 N HN 0.558 nan 8.380 nan 0.000 0.533 93 Y N 1.053 121.232 120.300 -0.202 0.000 2.610 93 Y HA 0.032 4.614 4.550 0.054 0.000 0.332 93 Y C -0.175 175.658 175.900 -0.112 0.000 1.201 93 Y CA 0.417 58.413 58.100 -0.174 0.000 1.465 93 Y CB 0.736 39.073 38.460 -0.206 0.000 1.283 93 Y HN -0.027 nan 8.280 nan 0.000 0.563 94 S N 3.249 118.428 115.700 -0.868 0.000 2.557 94 S HA 0.309 4.811 4.470 0.054 0.000 0.291 94 S C 0.181 174.294 174.600 -0.812 0.000 1.116 94 S CA -0.222 57.619 58.200 -0.598 0.000 0.992 94 S CB 0.858 63.872 63.200 -0.309 0.000 1.028 94 S HN 0.834 nan 8.310 nan 0.000 0.484 95 S N 2.471 117.904 115.700 -0.444 0.000 2.593 95 S HA 0.034 4.536 4.470 0.054 0.000 0.217 95 S C 1.114 175.633 174.600 -0.136 0.000 0.966 95 S CA 0.491 58.556 58.200 -0.225 0.000 0.914 95 S CB -0.271 62.945 63.200 0.027 0.000 0.776 95 S HN 0.840 nan 8.310 nan 0.000 0.523 96 S N 1.146 116.755 115.700 -0.152 0.000 2.568 96 S HA 0.168 4.670 4.470 0.054 0.000 0.232 96 S C 0.697 175.238 174.600 -0.098 0.000 0.975 96 S CA -0.135 58.008 58.200 -0.095 0.000 0.949 96 S CB -0.637 62.520 63.200 -0.072 0.000 0.829 96 S HN 0.612 nan 8.310 nan 0.000 0.479 97 T N 0.236 114.709 114.554 -0.134 0.000 2.898 97 T HA 0.388 4.771 4.350 0.054 0.000 0.301 97 T C -1.889 172.767 174.700 -0.074 0.000 1.049 97 T CA -1.091 60.944 62.100 -0.109 0.000 1.095 97 T CB 0.507 69.294 68.868 -0.134 0.000 0.976 97 T HN -0.051 nan 8.240 nan 0.000 0.539 98 P HA 0.220 nan 4.420 nan 0.000 0.231 98 P C 0.055 177.328 177.300 -0.045 0.000 1.168 98 P CA 0.687 63.758 63.100 -0.048 0.000 0.779 98 P CB 0.259 31.929 31.700 -0.050 0.000 0.844 99 E N -0.421 119.747 120.200 -0.053 0.000 2.429 99 E HA 0.305 4.688 4.350 0.054 0.000 0.276 99 E C -1.368 175.240 176.600 0.014 0.000 0.953 99 E CA -0.968 55.410 56.400 -0.036 0.000 0.787 99 E CB 0.997 30.613 29.700 -0.140 0.000 1.307 99 E HN -0.158 nan 8.360 nan 0.000 0.458 100 D N -0.039 120.430 120.400 0.115 0.000 2.506 100 D HA 0.390 5.062 4.640 0.054 0.000 0.272 100 D C 1.054 177.511 176.300 0.262 0.000 1.214 100 D CA -0.314 53.781 54.000 0.158 0.000 1.067 100 D CB 0.522 41.429 40.800 0.177 0.000 1.117 100 D HN 0.472 nan 8.370 nan 0.000 0.578 101 G N -2.210 106.709 108.800 0.198 0.000 2.572 101 G HA2 0.262 4.255 3.960 0.054 0.000 0.216 101 G HA3 0.262 4.255 3.960 0.054 0.000 0.216 101 G C 1.240 176.275 174.900 0.225 0.000 1.133 101 G CA 0.108 45.334 45.100 0.209 0.000 0.791 101 G HN 1.237 nan 8.290 nan 0.000 0.538 102 G N -1.325 107.535 108.800 0.100 0.000 2.168 102 G HA2 -0.221 3.772 3.960 0.054 0.000 0.257 102 G HA3 -0.221 3.772 3.960 0.054 0.000 0.257 102 G C 0.112 174.878 174.900 -0.223 0.000 0.997 102 G CA 0.398 45.307 45.100 -0.319 0.000 0.708 102 G HN 0.804 nan 8.290 nan 0.000 0.520 103 V N 0.023 119.909 119.914 -0.047 0.000 2.513 103 V HA 0.910 5.063 4.120 0.054 0.000 0.299 103 V C 0.417 176.538 176.094 0.044 0.000 1.035 103 V CA -0.031 62.261 62.300 -0.012 0.000 0.889 103 V CB 1.635 33.482 31.823 0.039 0.000 0.988 103 V HN 1.404 nan 8.190 nan 0.000 0.440 104 A N 5.186 128.020 122.820 0.023 0.000 2.572 104 A HA 0.922 5.274 4.320 0.054 0.000 0.295 104 A C -1.349 176.246 177.584 0.019 0.000 1.072 104 A CA -0.511 51.555 52.037 0.047 0.000 0.691 104 A CB 1.571 20.575 19.000 0.006 0.000 1.291 104 A HN 0.690 nan 8.150 nan 0.000 0.404 105 I N 1.486 122.070 120.570 0.024 0.000 2.545 105 I HA 0.588 4.790 4.170 0.054 0.000 0.292 105 I C -0.514 175.584 176.117 -0.033 0.000 1.040 105 I CA -1.065 60.233 61.300 -0.005 0.000 1.068 105 I CB 2.137 40.153 38.000 0.027 0.000 1.251 105 I HN 0.642 nan 8.210 nan 0.000 0.424 106 V N 1.966 121.836 119.914 -0.073 0.000 2.914 106 V HA 0.897 5.049 4.120 0.054 0.000 0.314 106 V C -0.575 175.487 176.094 -0.053 0.000 1.084 106 V CA -0.403 61.860 62.300 -0.062 0.000 0.963 106 V CB 1.884 33.657 31.823 -0.083 0.000 1.025 106 V HN 0.771 nan 8.190 nan 0.000 0.432 107 S N 1.023 116.767 115.700 0.073 0.000 2.570 107 S HA 0.476 4.979 4.470 0.054 0.000 0.270 107 S C 0.138 174.855 174.600 0.195 0.000 1.149 107 S CA -0.148 58.155 58.200 0.172 0.000 0.837 107 S CB 2.132 65.430 63.200 0.164 0.000 1.124 107 S HN 1.156 nan 8.310 nan 0.000 0.465 108 K N 0.545 121.014 120.400 0.115 0.000 2.393 108 K HA 0.192 4.545 4.320 0.054 0.000 0.193 108 K C -0.434 175.874 176.600 -0.486 0.000 1.026 108 K CA -0.257 55.872 56.287 -0.263 0.000 1.064 108 K CB 0.117 32.323 32.500 -0.491 0.000 0.833 108 K HN 0.480 nan 8.250 nan 0.000 0.521 109 W N 1.936 123.261 121.300 0.042 0.000 2.578 109 W HA 0.372 5.059 4.660 0.045 0.000 0.346 109 W C -2.471 174.057 176.519 0.014 0.000 1.075 109 W CA -2.953 54.401 57.345 0.015 0.000 1.233 109 W CB 0.634 30.099 29.460 0.008 0.000 1.358 109 W HN -0.239 nan 8.180 nan 0.000 0.574 110 P HA 0.026 nan 4.420 nan 0.000 0.265 110 P C -0.442 176.952 177.300 0.157 0.000 1.193 110 P CA 0.483 63.681 63.100 0.162 0.000 0.765 110 P CB 0.437 32.227 31.700 0.151 0.000 0.823 111 I N 2.459 123.090 120.570 0.102 0.000 2.312 111 I HA 0.236 4.439 4.170 0.054 0.000 0.290 111 I C 1.224 177.386 176.117 0.076 0.000 1.008 111 I CA -0.312 61.033 61.300 0.075 0.000 1.226 111 I CB 1.533 39.552 38.000 0.031 0.000 1.371 111 I HN 0.385 nan 8.210 nan 0.000 0.468 112 A N 5.458 128.335 122.820 0.094 0.000 2.021 112 A HA 0.163 4.516 4.320 0.054 0.000 0.216 112 A C 0.665 178.282 177.584 0.056 0.000 1.163 112 A CA 0.837 52.927 52.037 0.088 0.000 0.676 112 A CB 0.130 19.193 19.000 0.105 0.000 0.818 112 A HN 0.746 nan 8.150 nan 0.000 0.453 113 E N -0.786 119.449 120.200 0.057 0.000 2.321 113 E HA 0.438 4.820 4.350 0.054 0.000 0.278 113 E C -1.634 175.049 176.600 0.139 0.000 0.902 113 E CA -0.530 55.947 56.400 0.129 0.000 0.758 113 E CB 1.942 31.784 29.700 0.238 0.000 1.213 113 E HN 0.198 nan 8.360 nan 0.000 0.426 114 K N 2.938 123.465 120.400 0.211 0.000 2.545 114 K HA 0.557 4.909 4.320 0.054 0.000 0.252 114 K C -0.969 175.944 176.600 0.522 0.000 0.948 114 K CA -0.323 56.139 56.287 0.291 0.000 0.827 114 K CB 1.546 34.104 32.500 0.097 0.000 1.128 114 K HN 0.362 nan 8.250 nan 0.000 0.429 115 I N 2.814 123.726 120.570 0.570 0.000 2.647 115 I HA 0.203 4.405 4.170 0.054 0.000 0.295 115 I C -0.559 175.523 176.117 -0.057 0.000 1.078 115 I CA -0.935 60.575 61.300 0.350 0.000 1.048 115 I CB 2.419 40.630 38.000 0.353 0.000 1.239 115 I HN 0.574 nan 8.210 nan 0.000 0.421 116 Q N 5.483 124.917 119.800 -0.609 0.000 2.345 116 Q HA 0.559 4.932 4.340 0.054 0.000 0.268 116 Q C -1.847 173.689 176.000 -0.773 0.000 1.054 116 Q CA -0.823 54.374 55.803 -1.009 0.000 0.835 116 Q CB 2.864 30.490 28.738 -1.853 0.000 1.339 116 Q HN 0.651 nan 8.270 nan 0.000 0.447 117 Y N 1.379 121.033 120.300 -1.077 0.000 2.354 117 Y HA 0.476 5.059 4.550 0.055 0.000 0.330 117 Y C -1.646 173.716 175.900 -0.896 0.000 1.011 117 Y CA -1.018 56.436 58.100 -1.077 0.000 1.099 117 Y CB 1.925 39.270 38.460 -1.859 0.000 1.179 117 Y HN 0.588 nan 8.280 nan 0.000 0.442 118 V N 7.409 126.988 119.914 -0.559 0.000 2.370 118 V HA 0.254 4.407 4.120 0.054 0.000 0.279 118 V C -0.113 175.896 176.094 -0.143 0.000 1.029 118 V CA -0.606 61.486 62.300 -0.347 0.000 0.870 118 V CB 0.612 32.309 31.823 -0.211 0.000 0.984 118 V HN 0.669 nan 8.190 nan 0.000 0.451 119 F N 2.591 122.603 119.950 0.103 0.000 2.602 119 F HA 0.113 4.672 4.527 0.053 0.000 0.367 119 F C 1.633 177.472 175.800 0.065 0.000 1.126 119 F CA 0.289 58.387 58.000 0.163 0.000 1.321 119 F CB 0.695 39.768 39.000 0.121 0.000 1.094 119 F HN 0.624 nan 8.300 nan 0.000 0.594 120 A N 3.421 126.425 122.820 0.306 0.000 1.970 120 A HA 0.028 4.381 4.320 0.054 0.000 0.216 120 A C 0.627 178.273 177.584 0.104 0.000 1.170 120 A CA 0.860 52.983 52.037 0.143 0.000 0.645 120 A CB -0.073 19.002 19.000 0.125 0.000 0.816 120 A HN 0.708 nan 8.150 nan 0.000 0.447 121 K N -1.753 118.713 120.400 0.110 0.000 2.340 121 K HA 0.616 4.969 4.320 0.054 0.000 0.244 121 K C -0.454 176.170 176.600 0.039 0.000 0.973 121 K CA -0.217 56.100 56.287 0.049 0.000 0.828 121 K CB 2.221 34.729 32.500 0.014 0.000 1.226 121 K HN 0.263 nan 8.250 nan 0.000 0.437 122 G N -0.459 108.350 108.800 0.016 0.000 2.632 122 G HA2 0.218 4.210 3.960 0.054 0.000 0.292 122 G HA3 0.218 4.210 3.960 0.054 0.000 0.292 122 G C 0.357 175.253 174.900 -0.006 0.000 1.465 122 G CA -0.788 44.316 45.100 0.005 0.000 0.824 122 G HN 0.686 nan 8.290 nan 0.000 0.509 123 c N 0.328 118.920 118.600 -0.014 0.000 2.385 123 c HA 0.073 4.675 4.570 0.054 0.000 0.275 123 c C 2.309 176.394 174.090 -0.007 0.000 1.207 123 c CA 1.378 57.700 56.329 -0.012 0.000 1.760 123 c CB -1.077 41.425 42.510 -0.013 0.000 2.051 123 c HN 0.996 nan 8.230 nan 0.000 0.467 124 G N 0.970 109.766 108.800 -0.006 0.000 2.484 124 G HA2 0.255 4.248 3.960 0.054 0.000 0.235 124 G HA3 0.255 4.248 3.960 0.054 0.000 0.235 124 G C -0.782 174.115 174.900 -0.006 0.000 1.282 124 G CA -0.240 44.856 45.100 -0.007 0.000 0.857 124 G HN 0.410 nan 8.290 nan 0.000 0.571 125 P HA 0.027 nan 4.420 nan 0.000 0.237 125 P C -0.254 177.040 177.300 -0.009 0.000 1.178 125 P CA 0.864 63.959 63.100 -0.007 0.000 0.766 125 P CB 0.209 31.905 31.700 -0.006 0.000 0.876 126 D N -1.267 119.126 120.400 -0.012 0.000 2.602 126 D HA 0.068 4.740 4.640 0.054 0.000 0.236 126 D C -1.043 175.243 176.300 -0.022 0.000 1.209 126 D CA -0.892 53.097 54.000 -0.019 0.000 0.831 126 D CB 0.406 41.191 40.800 -0.023 0.000 1.478 126 D HN -0.310 nan 8.370 nan 0.000 0.438 127 N N 0.753 119.434 118.700 -0.031 0.000 2.431 127 N HA 0.159 4.932 4.740 0.054 0.000 0.265 127 N C 0.024 175.500 175.510 -0.056 0.000 1.184 127 N CA 0.036 53.062 53.050 -0.039 0.000 0.943 127 N CB 0.293 38.746 38.487 -0.057 0.000 1.080 127 N HN 0.471 nan 8.380 nan 0.000 0.477 128 L N 1.772 122.966 121.223 -0.049 0.000 3.016 128 L HA 0.268 4.641 4.340 0.054 0.000 0.267 128 L C 0.849 177.677 176.870 -0.069 0.000 1.182 128 L CA -0.045 54.759 54.840 -0.060 0.000 0.997 128 L CB 0.315 42.343 42.059 -0.051 0.000 1.354 128 L HN 0.526 nan 8.230 nan 0.000 0.569 129 S N -0.509 115.157 115.700 -0.057 0.000 2.874 129 S HA 0.116 4.618 4.470 0.054 0.000 0.257 129 S C 0.220 174.817 174.600 -0.005 0.000 0.975 129 S CA -0.282 57.893 58.200 -0.041 0.000 1.326 129 S CB 0.037 63.203 63.200 -0.055 0.000 1.215 129 S HN 0.384 nan 8.310 nan 0.000 0.679 130 N N 2.166 120.838 118.700 -0.048 0.000 2.716 130 N HA -0.124 4.649 4.740 0.054 0.000 0.250 130 N C -0.720 174.768 175.510 -0.036 0.000 1.033 130 N CA 0.901 53.913 53.050 -0.064 0.000 0.727 130 N CB -0.627 37.811 38.487 -0.081 0.000 0.950 130 N HN 0.436 nan 8.380 nan 0.000 0.541 131 K N 0.462 120.871 120.400 0.014 0.000 2.414 131 K HA 0.501 4.854 4.320 0.054 0.000 0.272 131 K C 1.340 177.819 176.600 -0.201 0.000 0.993 131 K CA 0.669 56.977 56.287 0.035 0.000 0.964 131 K CB 0.742 33.338 32.500 0.160 0.000 0.925 131 K HN 0.459 nan 8.250 nan 0.000 0.487 132 G N 0.681 109.199 108.800 -0.471 0.000 2.552 132 G HA2 0.350 4.343 3.960 0.054 0.000 0.137 132 G HA3 0.350 4.343 3.960 0.054 0.000 0.137 132 G C -1.648 172.851 174.900 -0.668 0.000 1.135 132 G CA -0.491 43.788 45.100 -1.368 0.000 1.047 132 G HN 0.475 nan 8.290 nan 0.000 0.501 133 F N -1.054 118.563 119.950 -0.555 0.000 2.643 133 F HA 0.879 5.438 4.527 0.054 0.000 0.314 133 F C -1.077 174.598 175.800 -0.208 0.000 1.096 133 F CA -1.541 56.300 58.000 -0.264 0.000 0.953 133 F CB 1.791 40.677 39.000 -0.190 0.000 1.345 133 F HN 0.450 nan 8.300 nan 0.000 0.468 134 V N 2.349 122.370 119.914 0.178 0.000 2.448 134 V HA 0.355 4.508 4.120 0.054 0.000 0.295 134 V C -1.427 174.866 176.094 0.333 0.000 1.025 134 V CA -0.734 61.657 62.300 0.151 0.000 0.859 134 V CB 1.438 33.387 31.823 0.210 0.000 0.988 134 V HN 0.836 nan 8.190 nan 0.000 0.431 135 Y N 4.346 124.772 120.300 0.210 0.000 2.360 135 Y HA 0.734 5.318 4.550 0.056 0.000 0.337 135 Y C 0.212 176.270 175.900 0.263 0.000 1.039 135 Y CA -0.391 57.869 58.100 0.267 0.000 1.109 135 Y CB 1.875 40.531 38.460 0.327 0.000 1.201 135 Y HN 0.747 nan 8.280 nan 0.000 0.458 136 T N 3.530 117.710 114.554 -0.624 0.000 2.912 136 T HA 0.402 4.785 4.350 0.054 0.000 0.299 136 T C -1.399 172.864 174.700 -0.729 0.000 1.052 136 T CA -1.186 60.611 62.100 -0.505 0.000 0.996 136 T CB 1.724 70.501 68.868 -0.152 0.000 1.070 136 T HN 0.729 nan 8.240 nan 0.000 0.465 137 K N 3.071 123.205 120.400 -0.444 0.000 2.307 137 K HA 0.651 5.003 4.320 0.054 0.000 0.263 137 K C -1.222 175.309 176.600 -0.116 0.000 0.973 137 K CA -0.902 55.193 56.287 -0.319 0.000 0.846 137 K CB 0.747 33.163 32.500 -0.140 0.000 1.100 137 K HN 0.690 nan 8.250 nan 0.000 0.438 138 I N 3.461 123.986 120.570 -0.075 0.000 2.509 138 I HA 0.237 4.439 4.170 0.054 0.000 0.293 138 I C -0.550 175.627 176.117 0.100 0.000 1.020 138 I CA -1.154 60.179 61.300 0.055 0.000 1.088 138 I CB 1.951 39.972 38.000 0.035 0.000 1.267 138 I HN 0.406 nan 8.210 nan 0.000 0.430 139 K N 5.365 125.830 120.400 0.110 0.000 2.231 139 K HA 0.192 4.545 4.320 0.054 0.000 0.275 139 K C -0.547 175.897 176.600 -0.261 0.000 1.105 139 K CA -0.435 55.775 56.287 -0.128 0.000 0.931 139 K CB 0.200 32.626 32.500 -0.124 0.000 1.296 139 K HN 0.299 nan 8.250 nan 0.000 0.446 140 K N 4.266 124.366 120.400 -0.499 0.000 2.292 140 K HA 0.258 4.610 4.320 0.054 0.000 0.270 140 K C -0.783 175.331 176.600 -0.810 0.000 1.062 140 K CA 0.032 55.699 56.287 -1.034 0.000 0.916 140 K CB 0.037 32.040 32.500 -0.828 0.000 1.166 140 K HN 0.601 nan 8.250 nan 0.000 0.458 141 N N 4.987 123.169 118.700 -0.863 0.000 2.642 141 N HA -0.249 4.524 4.740 0.054 0.000 0.269 141 N C -0.679 174.660 175.510 -0.285 0.000 1.073 141 N CA 1.366 54.166 53.050 -0.416 0.000 0.748 141 N CB -0.656 37.622 38.487 -0.348 0.000 0.894 141 N HN 1.026 nan 8.380 nan 0.000 0.548 142 D N -1.520 118.715 120.400 -0.275 0.000 3.077 142 D HA -0.234 4.439 4.640 0.054 0.000 0.217 142 D C -0.088 176.016 176.300 -0.327 0.000 1.162 142 D CA 1.296 55.135 54.000 -0.270 0.000 0.943 142 D CB -0.171 40.536 40.800 -0.155 0.000 1.122 142 D HN 0.705 nan 8.370 nan 0.000 0.413 143 R N 0.147 120.423 120.500 -0.373 0.000 2.561 143 R HA 0.443 4.816 4.340 0.054 0.000 0.297 143 R C -0.976 175.133 176.300 -0.318 0.000 0.969 143 R CA -0.570 55.365 56.100 -0.275 0.000 0.879 143 R CB 0.723 30.938 30.300 -0.141 0.000 1.178 143 R HN -0.129 nan 8.270 nan 0.000 0.445 144 F N 4.628 124.544 119.950 -0.055 0.000 2.411 144 F HA 0.250 4.809 4.527 0.054 0.000 0.355 144 F C 0.579 176.291 175.800 -0.146 0.000 1.117 144 F CA -0.590 57.337 58.000 -0.122 0.000 1.139 144 F CB 1.668 40.615 39.000 -0.089 0.000 1.120 144 F HN 0.216 nan 8.300 nan 0.000 0.493 145 V N 1.040 120.933 119.914 -0.035 0.000 2.815 145 V HA 0.570 4.723 4.120 0.054 0.000 0.314 145 V C -0.769 175.164 176.094 -0.267 0.000 1.064 145 V CA -0.752 61.540 62.300 -0.015 0.000 0.952 145 V CB 1.907 33.749 31.823 0.032 0.000 1.020 145 V HN 0.654 nan 8.190 nan 0.000 0.439 146 H N 1.963 121.087 119.070 0.091 0.000 2.547 146 H HA 0.708 5.297 4.556 0.054 0.000 0.342 146 H C -1.279 174.070 175.328 0.035 0.000 1.048 146 H CA -0.493 55.577 56.048 0.037 0.000 1.204 146 H CB 2.201 32.049 29.762 0.143 0.000 1.493 146 H HN 0.618 nan 8.280 nan 0.000 0.511 147 V N 5.657 125.590 119.914 0.033 0.000 2.483 147 V HA 0.313 4.465 4.120 0.054 0.000 0.297 147 V C 0.182 176.322 176.094 0.076 0.000 1.027 147 V CA -0.575 61.760 62.300 0.059 0.000 0.855 147 V CB 1.964 33.804 31.823 0.029 0.000 0.995 147 V HN 0.612 nan 8.190 nan 0.000 0.424 148 I N 3.821 124.468 120.570 0.129 0.000 2.362 148 I HA 0.646 4.849 4.170 0.054 0.000 0.289 148 I C 0.718 176.901 176.117 0.111 0.000 0.994 148 I CA -0.216 61.176 61.300 0.153 0.000 1.158 148 I CB 1.857 39.906 38.000 0.080 0.000 1.315 148 I HN 0.733 nan 8.210 nan 0.000 0.451 149 G N 3.309 112.195 108.800 0.143 0.000 2.415 149 G HA2 0.626 4.619 3.960 0.054 0.000 0.327 149 G HA3 0.626 4.619 3.960 0.054 0.000 0.327 149 G C -0.819 174.177 174.900 0.161 0.000 1.182 149 G CA -0.214 44.958 45.100 0.120 0.000 0.924 149 G HN 0.485 nan 8.290 nan 0.000 0.470 150 T N -0.604 114.043 114.554 0.155 0.000 2.762 150 T HA 0.597 4.980 4.350 0.054 0.000 0.301 150 T C -1.760 173.091 174.700 0.251 0.000 1.299 150 T CA -0.660 61.575 62.100 0.224 0.000 1.005 150 T CB 1.617 70.659 68.868 0.289 0.000 1.377 150 T HN 0.688 nan 8.240 nan 0.000 0.504 151 H N 1.922 121.101 119.070 0.182 0.000 3.277 151 H HA 0.504 5.094 4.556 0.057 0.000 0.329 151 H C -1.019 174.454 175.328 0.241 0.000 1.034 151 H CA -0.713 55.422 56.048 0.144 0.000 1.530 151 H CB 0.668 30.478 29.762 0.081 0.000 1.837 151 H HN 0.398 nan 8.280 nan 0.000 0.493 152 L N 2.334 123.725 121.223 0.281 0.000 2.454 152 L HA 0.191 4.563 4.340 0.054 0.000 0.256 152 L C 0.519 177.372 176.870 -0.028 0.000 1.136 152 L CA -0.892 54.017 54.840 0.114 0.000 0.804 152 L CB 0.749 42.831 42.059 0.039 0.000 1.181 152 L HN 0.596 nan 8.230 nan 0.000 0.469 153 Q N 1.473 121.237 119.800 -0.060 0.000 2.308 153 Q HA 0.147 4.520 4.340 0.054 0.000 0.313 153 Q C -0.449 175.517 176.000 -0.056 0.000 1.075 153 Q CA 0.375 56.137 55.803 -0.069 0.000 0.995 153 Q CB 0.791 29.486 28.738 -0.073 0.000 1.107 153 Q HN 0.575 nan 8.270 nan 0.000 0.380 154 A N 3.972 126.755 122.820 -0.063 0.000 2.287 154 A HA 0.399 4.751 4.320 0.054 0.000 0.273 154 A C -0.357 177.196 177.584 -0.052 0.000 1.091 154 A CA -0.520 51.487 52.037 -0.050 0.000 0.817 154 A CB 0.475 19.448 19.000 -0.046 0.000 1.069 154 A HN 0.820 nan 8.150 nan 0.000 0.492 155 E N 0.031 120.189 120.200 -0.071 0.000 2.376 155 E HA 0.339 4.721 4.350 0.054 0.000 0.266 155 E C -1.069 175.505 176.600 -0.044 0.000 1.009 155 E CA 0.664 57.027 56.400 -0.061 0.000 0.902 155 E CB 0.453 30.101 29.700 -0.087 0.000 0.972 155 E HN 0.554 nan 8.360 nan 0.000 0.439 156 D N 1.621 122.008 120.400 -0.022 0.000 2.966 156 D HA 0.153 4.826 4.640 0.054 0.000 0.222 156 D C 0.208 176.511 176.300 0.005 0.000 1.292 156 D CA -0.078 53.921 54.000 -0.002 0.000 0.907 156 D CB 1.026 41.825 40.800 -0.001 0.000 1.621 156 D HN 0.253 nan 8.370 nan 0.000 0.557 157 S N 3.046 118.756 115.700 0.017 0.000 2.383 157 S HA -0.126 4.376 4.470 0.054 0.000 0.227 157 S C 1.493 176.102 174.600 0.015 0.000 1.026 157 S CA 0.546 58.756 58.200 0.018 0.000 0.981 157 S CB -0.293 62.924 63.200 0.028 0.000 0.818 157 S HN 0.638 nan 8.310 nan 0.000 0.472 158 M N 1.175 120.785 119.600 0.017 0.000 2.652 158 M HA 0.244 4.756 4.480 0.054 0.000 0.226 158 M C 1.373 177.678 176.300 0.007 0.000 1.244 158 M CA -0.252 55.056 55.300 0.013 0.000 0.986 158 M CB -0.536 32.074 32.600 0.017 0.000 1.666 158 M HN 0.508 nan 8.290 nan 0.000 0.460 159 c N 0.968 119.570 118.600 0.003 0.000 2.449 159 c HA 0.200 4.803 4.570 0.054 0.000 0.283 159 c C 1.599 175.688 174.090 -0.003 0.000 1.453 159 c CA 1.260 57.587 56.329 -0.003 0.000 1.779 159 c CB -1.619 40.886 42.510 -0.007 0.000 1.779 159 c HN 0.895 nan 8.230 nan 0.000 0.546 160 G N 0.911 109.711 108.800 0.000 0.000 2.445 160 G HA2 -0.159 3.834 3.960 0.054 0.000 0.212 160 G HA3 -0.159 3.834 3.960 0.054 0.000 0.212 160 G C 0.672 175.572 174.900 -0.001 0.000 1.217 160 G CA 0.247 45.347 45.100 -0.000 0.000 1.002 160 G HN 0.426 nan 8.290 nan 0.000 0.574 161 K N 0.467 120.866 120.400 -0.001 0.000 2.062 161 K HA 0.049 4.401 4.320 0.054 0.000 0.205 161 K C 1.754 178.352 176.600 -0.003 0.000 1.051 161 K CA 2.523 58.810 56.287 -0.001 0.000 0.941 161 K CB -1.517 30.983 32.500 -0.001 0.000 0.719 161 K HN 1.409 nan 8.250 nan 0.000 0.440 162 T N -0.002 114.549 114.554 -0.005 0.000 2.753 162 T HA 0.271 4.654 4.350 0.054 0.000 0.309 162 T C 0.511 175.205 174.700 -0.009 0.000 1.043 162 T CA -0.323 61.772 62.100 -0.008 0.000 0.964 162 T CB 0.684 69.545 68.868 -0.012 0.000 1.206 162 T HN 0.408 nan 8.240 nan 0.000 0.528 163 S N -0.829 114.864 115.700 -0.013 0.000 2.566 163 S HA 0.530 5.033 4.470 0.054 0.000 0.298 163 S C -2.420 172.168 174.600 -0.021 0.000 1.083 163 S CA -1.601 56.591 58.200 -0.013 0.000 0.978 163 S CB 1.698 64.892 63.200 -0.010 0.000 1.073 163 S HN 0.425 nan 8.310 nan 0.000 0.491 164 P HA -0.042 nan 4.420 nan 0.000 0.218 164 P C 1.522 178.800 177.300 -0.038 0.000 1.148 164 P CA 1.852 64.934 63.100 -0.031 0.000 0.822 164 P CB -0.119 31.565 31.700 -0.027 0.000 0.784 165 A N 0.103 122.906 122.820 -0.028 0.000 1.902 165 A HA -0.199 4.154 4.320 0.054 0.000 0.217 165 A C 2.388 179.947 177.584 -0.042 0.000 1.181 165 A CA 2.375 54.394 52.037 -0.029 0.000 0.623 165 A CB -1.635 17.356 19.000 -0.014 0.000 0.818 165 A HN 0.338 nan 8.150 nan 0.000 0.443 166 S N -0.437 115.242 115.700 -0.036 0.000 2.382 166 S HA -0.111 4.392 4.470 0.054 0.000 0.228 166 S C 1.743 176.309 174.600 -0.058 0.000 1.027 166 S CA 1.407 59.583 58.200 -0.040 0.000 0.991 166 S CB -0.867 62.317 63.200 -0.028 0.000 0.823 166 S HN 0.233 nan 8.310 nan 0.000 0.469 167 V N 2.384 122.261 119.914 -0.063 0.000 2.307 167 V HA -0.099 4.053 4.120 0.054 0.000 0.245 167 V C 2.960 178.968 176.094 -0.143 0.000 1.045 167 V CA 1.916 64.164 62.300 -0.087 0.000 1.024 167 V CB -0.747 31.032 31.823 -0.073 0.000 0.651 167 V HN 0.460 nan 8.190 nan 0.000 0.449 168 R N -0.334 120.088 120.500 -0.130 0.000 2.096 168 R HA -0.147 4.226 4.340 0.054 0.000 0.235 168 R C 2.378 178.574 176.300 -0.174 0.000 1.127 168 R CA 1.900 57.901 56.100 -0.165 0.000 0.968 168 R CB -0.701 29.537 30.300 -0.103 0.000 0.861 168 R HN 0.476 nan 8.270 nan 0.000 0.440 169 T N 0.989 115.469 114.554 -0.123 0.000 2.788 169 T HA -0.135 4.247 4.350 0.054 0.000 0.268 169 T C 1.579 176.209 174.700 -0.117 0.000 1.044 169 T CA 1.175 63.209 62.100 -0.109 0.000 1.139 169 T CB -0.286 68.538 68.868 -0.073 0.000 0.867 169 T HN 0.322 nan 8.240 nan 0.000 0.454 170 N N 0.924 119.552 118.700 -0.120 0.000 2.188 170 N HA -0.100 4.672 4.740 0.054 0.000 0.184 170 N C 1.868 177.283 175.510 -0.159 0.000 1.018 170 N CA 1.143 54.132 53.050 -0.102 0.000 0.858 170 N CB 0.010 38.451 38.487 -0.076 0.000 0.989 170 N HN 0.544 nan 8.380 nan 0.000 0.426 171 Q N 0.262 119.864 119.800 -0.329 0.000 2.079 171 Q HA -0.015 4.357 4.340 0.054 0.000 0.200 171 Q C 2.338 178.128 176.000 -0.350 0.000 0.974 171 Q CA 0.870 56.273 55.803 -0.666 0.000 0.840 171 Q CB 0.008 27.930 28.738 -1.361 0.000 0.898 171 Q HN 0.368 nan 8.270 nan 0.000 0.430 172 L N 0.918 121.992 121.223 -0.248 0.000 2.083 172 L HA -0.197 4.175 4.340 0.054 0.000 0.209 172 L C 2.559 179.362 176.870 -0.111 0.000 1.083 172 L CA 1.159 55.904 54.840 -0.158 0.000 0.752 172 L CB -0.355 41.611 42.059 -0.155 0.000 0.899 172 L HN 0.179 nan 8.230 nan 0.000 0.433 173 K N 0.388 120.734 120.400 -0.089 0.000 2.097 173 K HA -0.191 4.161 4.320 0.054 0.000 0.206 173 K C 1.866 178.458 176.600 -0.013 0.000 1.049 173 K CA 1.336 57.595 56.287 -0.046 0.000 0.933 173 K CB 0.063 32.545 32.500 -0.030 0.000 0.717 173 K HN 0.360 nan 8.250 nan 0.000 0.442 174 E N 0.488 120.697 120.200 0.015 0.000 2.106 174 E HA -0.167 4.216 4.350 0.054 0.000 0.192 174 E C 2.073 178.652 176.600 -0.036 0.000 0.984 174 E CA 1.149 57.593 56.400 0.072 0.000 0.806 174 E CB -0.070 29.770 29.700 0.234 0.000 0.750 174 E HN 0.393 nan 8.360 nan 0.000 0.458 175 I N 1.142 121.645 120.570 -0.110 0.000 2.202 175 I HA -0.273 3.929 4.170 0.054 0.000 0.242 175 I C 2.843 178.858 176.117 -0.169 0.000 1.091 175 I CA 0.984 62.057 61.300 -0.378 0.000 1.368 175 I CB -0.294 37.454 38.000 -0.420 0.000 1.058 175 I HN 0.112 nan 8.210 nan 0.000 0.410 176 Q N 1.040 120.781 119.800 -0.097 0.000 2.084 176 Q HA -0.243 4.129 4.340 0.054 0.000 0.202 176 Q C 1.672 177.662 176.000 -0.017 0.000 0.978 176 Q CA 1.930 57.703 55.803 -0.050 0.000 0.844 176 Q CB -0.221 28.490 28.738 -0.045 0.000 0.898 176 Q HN 0.465 nan 8.270 nan 0.000 0.426 177 D N -0.244 120.160 120.400 0.007 0.000 2.123 177 D HA -0.152 4.520 4.640 0.054 0.000 0.196 177 D C 1.657 177.986 176.300 0.048 0.000 0.992 177 D CA 0.922 54.941 54.000 0.033 0.000 0.833 177 D CB -0.560 40.282 40.800 0.069 0.000 0.954 177 D HN 0.279 nan 8.370 nan 0.000 0.455 178 F N 1.353 121.264 119.950 -0.065 0.000 2.102 178 F HA -0.127 4.432 4.527 0.053 0.000 0.298 178 F C 2.146 177.887 175.800 -0.097 0.000 1.105 178 F CA 1.141 59.115 58.000 -0.043 0.000 1.239 178 F CB -0.329 38.667 39.000 -0.007 0.000 0.991 178 F HN -0.136 nan 8.300 nan 0.000 0.474 179 I N 0.683 121.159 120.570 -0.156 0.000 2.163 179 I HA -0.350 3.852 4.170 0.054 0.000 0.243 179 I C 2.607 178.586 176.117 -0.231 0.000 1.085 179 I CA 1.959 63.105 61.300 -0.257 0.000 1.347 179 I CB -0.678 37.279 38.000 -0.071 0.000 1.044 179 I HN 0.186 nan 8.210 nan 0.000 0.408 180 K N 1.328 121.657 120.400 -0.119 0.000 2.026 180 K HA -0.252 4.101 4.320 0.054 0.000 0.208 180 K C 1.867 178.388 176.600 -0.132 0.000 1.048 180 K CA 2.119 58.357 56.287 -0.081 0.000 0.929 180 K CB -0.275 32.195 32.500 -0.050 0.000 0.713 180 K HN 0.304 nan 8.250 nan 0.000 0.439 181 N N -0.024 118.573 118.700 -0.171 0.000 2.289 181 N HA -0.154 4.619 4.740 0.054 0.000 0.184 181 N C 1.561 176.921 175.510 -0.249 0.000 1.016 181 N CA 0.648 53.597 53.050 -0.169 0.000 0.872 181 N CB 0.099 38.511 38.487 -0.126 0.000 0.973 181 N HN 0.048 nan 8.380 nan 0.000 0.433 182 K N 1.489 121.639 120.400 -0.418 0.000 2.365 182 K HA -0.032 4.320 4.320 0.054 0.000 0.199 182 K C -0.101 176.344 176.600 -0.257 0.000 1.045 182 K CA 0.383 56.397 56.287 -0.456 0.000 0.962 182 K CB -0.274 31.769 32.500 -0.760 0.000 0.759 182 K HN 0.205 nan 8.250 nan 0.000 0.469 183 N N 0.317 118.911 118.700 -0.178 0.000 2.727 183 N HA -0.198 4.575 4.740 0.054 0.000 0.251 183 N C -1.172 174.288 175.510 -0.083 0.000 1.040 183 N CA -0.009 52.983 53.050 -0.096 0.000 0.712 183 N CB -0.914 37.523 38.487 -0.083 0.000 0.912 183 N HN 0.171 nan 8.380 nan 0.000 0.545 184 I N 1.027 121.544 120.570 -0.089 0.000 2.474 184 I HA 0.217 4.420 4.170 0.054 0.000 0.287 184 I C -1.678 174.463 176.117 0.040 0.000 1.048 184 I CA -1.762 59.442 61.300 -0.160 0.000 1.383 184 I CB 0.683 38.352 38.000 -0.550 0.000 1.412 184 I HN 0.095 nan 8.210 nan 0.000 0.531 185 P HA -0.072 nan 4.420 nan 0.000 0.264 185 P C 0.252 177.634 177.300 0.136 0.000 1.179 185 P CA 0.077 63.217 63.100 0.067 0.000 0.763 185 P CB 0.300 32.046 31.700 0.077 0.000 0.806 186 N N 2.785 121.499 118.700 0.025 0.000 2.515 186 N HA -0.121 4.652 4.740 0.054 0.000 0.185 186 N C 0.468 175.952 175.510 -0.044 0.000 1.109 186 N CA 0.675 53.689 53.050 -0.060 0.000 0.903 186 N CB -0.545 37.853 38.487 -0.147 0.000 0.969 186 N HN 0.386 nan 8.380 nan 0.000 0.450 187 N N -0.133 118.550 118.700 -0.028 0.000 2.230 187 N HA 0.028 4.801 4.740 0.054 0.000 0.202 187 N C -0.656 174.771 175.510 -0.137 0.000 1.119 187 N CA -0.145 52.855 53.050 -0.084 0.000 0.851 187 N CB 0.227 38.688 38.487 -0.042 0.000 0.990 187 N HN 0.276 nan 8.380 nan 0.000 0.497 188 E N 0.165 120.327 120.200 -0.062 0.000 2.207 188 E HA 0.247 4.629 4.350 0.054 0.000 0.270 188 E C -1.117 175.436 176.600 -0.077 0.000 0.927 188 E CA -0.851 55.538 56.400 -0.018 0.000 0.799 188 E CB 1.249 31.088 29.700 0.232 0.000 1.172 188 E HN 0.114 nan 8.360 nan 0.000 0.404 189 Y N 0.614 121.018 120.300 0.173 0.000 2.377 189 Y HA 0.198 4.786 4.550 0.063 0.000 0.330 189 Y C 0.113 176.108 175.900 0.159 0.000 1.108 189 Y CA -0.352 57.831 58.100 0.138 0.000 1.308 189 Y CB 0.707 39.222 38.460 0.092 0.000 1.216 189 Y HN 0.141 nan 8.280 nan 0.000 0.518 190 V N 6.172 126.212 119.914 0.210 0.000 2.376 190 V HA 0.352 4.505 4.120 0.054 0.000 0.287 190 V C -0.381 175.796 176.094 0.139 0.000 1.015 190 V CA -0.871 61.499 62.300 0.117 0.000 0.834 190 V CB 0.997 32.721 31.823 -0.164 0.000 1.001 190 V HN 0.581 nan 8.190 nan 0.000 0.428 191 L N 5.735 127.046 121.223 0.148 0.000 2.325 191 L HA 0.689 5.061 4.340 0.054 0.000 0.278 191 L C -0.949 175.977 176.870 0.093 0.000 1.023 191 L CA -0.720 54.190 54.840 0.116 0.000 0.811 191 L CB 2.061 44.184 42.059 0.106 0.000 1.249 191 L HN 0.442 nan 8.230 nan 0.000 0.431 192 I N 1.675 122.288 120.570 0.072 0.000 2.418 192 I HA 0.698 4.901 4.170 0.054 0.000 0.287 192 I C 0.307 176.466 176.117 0.070 0.000 1.008 192 I CA 0.031 61.357 61.300 0.044 0.000 1.104 192 I CB 1.892 39.885 38.000 -0.011 0.000 1.264 192 I HN 0.598 nan 8.210 nan 0.000 0.438 193 G N 2.692 111.541 108.800 0.082 0.000 2.672 193 G HA2 0.881 4.874 3.960 0.054 0.000 0.292 193 G HA3 0.881 4.874 3.960 0.054 0.000 0.292 193 G C -0.687 174.278 174.900 0.108 0.000 1.375 193 G CA -0.435 44.731 45.100 0.110 0.000 0.890 193 G HN 0.998 nan 8.290 nan 0.000 0.476 194 G N -0.406 108.467 108.800 0.122 0.000 2.325 194 G HA2 0.335 4.328 3.960 0.054 0.000 0.285 194 G HA3 0.335 4.328 3.960 0.054 0.000 0.285 194 G C -1.718 173.245 174.900 0.106 0.000 1.303 194 G CA -0.239 44.914 45.100 0.088 0.000 0.970 194 G HN 0.839 nan 8.290 nan 0.000 0.490 195 D N 0.996 121.419 120.400 0.038 0.000 2.422 195 D HA 0.402 5.075 4.640 0.054 0.000 0.227 195 D C 1.735 178.161 176.300 0.210 0.000 1.190 195 D CA -0.507 53.524 54.000 0.051 0.000 0.905 195 D CB 0.472 41.138 40.800 -0.223 0.000 1.034 195 D HN 0.267 nan 8.370 nan 0.000 0.507 196 M N 1.939 121.692 119.600 0.256 0.000 2.558 196 M HA -0.006 4.507 4.480 0.054 0.000 0.255 196 M C 0.635 177.041 176.300 0.177 0.000 1.113 196 M CA 0.193 55.622 55.300 0.215 0.000 1.097 196 M CB -0.836 31.883 32.600 0.199 0.000 1.426 196 M HN 0.424 nan 8.290 nan 0.000 0.488 197 N N 0.809 119.627 118.700 0.197 0.000 2.714 197 N HA -0.133 4.640 4.740 0.054 0.000 0.250 197 N C -0.980 174.600 175.510 0.117 0.000 1.117 197 N CA 0.365 53.489 53.050 0.124 0.000 0.719 197 N CB -1.179 37.352 38.487 0.073 0.000 1.081 197 N HN 0.188 nan 8.380 nan 0.000 0.557 198 V N 1.246 121.283 119.914 0.205 0.000 2.357 198 V HA 0.247 4.400 4.120 0.054 0.000 0.284 198 V C 0.429 176.720 176.094 0.329 0.000 1.018 198 V CA -0.925 61.493 62.300 0.198 0.000 0.841 198 V CB 1.804 33.697 31.823 0.117 0.000 0.991 198 V HN 0.142 nan 8.190 nan 0.000 0.437 199 N N 4.001 122.836 118.700 0.224 0.000 2.458 199 N HA 0.164 4.936 4.740 0.054 0.000 0.270 199 N C 0.794 176.396 175.510 0.153 0.000 1.102 199 N CA 0.097 53.267 53.050 0.201 0.000 0.967 199 N CB 1.270 39.821 38.487 0.107 0.000 1.078 199 N HN 0.687 nan 8.380 nan 0.000 0.471 200 K N 3.795 124.243 120.400 0.080 0.000 2.211 200 K HA 0.205 4.557 4.320 0.054 0.000 0.201 200 K C 0.272 176.652 176.600 -0.365 0.000 1.052 200 K CA 0.165 56.197 56.287 -0.425 0.000 0.973 200 K CB 0.104 32.198 32.500 -0.676 0.000 0.766 200 K HN 0.595 nan 8.250 nan 0.000 0.466 201 I N 3.744 124.215 120.570 -0.164 0.000 2.828 201 I HA -0.177 4.026 4.170 0.054 0.000 0.292 201 I C -0.280 175.782 176.117 -0.092 0.000 1.206 201 I CA 0.506 61.730 61.300 -0.126 0.000 1.420 201 I CB -0.049 37.928 38.000 -0.039 0.000 1.368 201 I HN 0.476 nan 8.210 nan 0.000 0.556 202 N N 4.586 123.226 118.700 -0.101 0.000 2.747 202 N HA -0.209 4.564 4.740 0.054 0.000 0.249 202 N C 0.223 175.711 175.510 -0.037 0.000 1.107 202 N CA 1.054 54.071 53.050 -0.056 0.000 0.707 202 N CB -0.760 37.712 38.487 -0.026 0.000 1.054 202 N HN 0.832 nan 8.380 nan 0.000 0.555 203 A N -1.068 121.712 122.820 -0.066 0.000 2.653 203 A HA 0.158 4.511 4.320 0.054 0.000 0.248 203 A C 1.424 179.056 177.584 0.079 0.000 1.211 203 A CA -0.176 51.870 52.037 0.015 0.000 0.991 203 A CB 0.467 19.501 19.000 0.057 0.000 1.252 203 A HN 0.249 nan 8.150 nan 0.000 0.593 204 E N 0.744 120.933 120.200 -0.019 0.000 2.347 204 E HA -0.066 4.316 4.350 0.054 0.000 0.196 204 E C 0.533 177.195 176.600 0.103 0.000 1.008 204 E CA 0.643 57.093 56.400 0.083 0.000 0.852 204 E CB 0.026 29.707 29.700 -0.032 0.000 0.783 204 E HN 0.487 nan 8.360 nan 0.000 0.505 205 N N 0.615 119.350 118.700 0.059 0.000 2.205 205 N HA -0.021 4.752 4.740 0.054 0.000 0.201 205 N C -0.155 175.385 175.510 0.049 0.000 1.128 205 N CA 0.091 53.168 53.050 0.046 0.000 0.867 205 N CB 0.419 38.920 38.487 0.023 0.000 0.996 205 N HN 0.007 nan 8.380 nan 0.000 0.503 206 N N 1.252 119.993 118.700 0.069 0.000 2.546 206 N HA 0.182 4.955 4.740 0.054 0.000 0.238 206 N C 0.017 175.571 175.510 0.074 0.000 0.984 206 N CA -0.091 52.995 53.050 0.061 0.000 0.935 206 N CB 0.248 38.769 38.487 0.058 0.000 1.122 206 N HN 0.089 nan 8.380 nan 0.000 0.510 207 N N 1.748 120.479 118.700 0.051 0.000 2.585 207 N HA -0.106 4.667 4.740 0.054 0.000 0.188 207 N C -0.400 175.132 175.510 0.038 0.000 1.102 207 N CA 0.674 53.750 53.050 0.042 0.000 0.920 207 N CB 0.311 38.812 38.487 0.023 0.000 0.963 207 N HN 0.525 nan 8.380 nan 0.000 0.447 208 D N -0.499 119.925 120.400 0.040 0.000 2.369 208 D HA -0.003 4.669 4.640 0.054 0.000 0.211 208 D C 0.416 176.741 176.300 0.043 0.000 1.077 208 D CA -0.034 53.985 54.000 0.033 0.000 0.842 208 D CB 0.325 41.140 40.800 0.025 0.000 0.947 208 D HN 0.131 nan 8.370 nan 0.000 0.509 209 S N -0.126 115.615 115.700 0.069 0.000 2.593 209 S HA 0.053 4.555 4.470 0.054 0.000 0.269 209 S C 1.315 175.968 174.600 0.088 0.000 1.334 209 S CA -0.676 57.580 58.200 0.092 0.000 1.015 209 S CB 1.865 65.154 63.200 0.148 0.000 0.912 209 S HN 0.179 nan 8.310 nan 0.000 0.541 210 E N 0.478 120.731 120.200 0.087 0.000 2.150 210 E HA -0.212 4.170 4.350 0.054 0.000 0.193 210 E C 1.581 178.224 176.600 0.071 0.000 0.985 210 E CA 1.017 57.450 56.400 0.056 0.000 0.814 210 E CB -0.307 29.422 29.700 0.049 0.000 0.752 210 E HN 0.857 nan 8.360 nan 0.000 0.466 211 Y N 0.787 121.105 120.300 0.031 0.000 2.128 211 Y HA -0.200 4.381 4.550 0.052 0.000 0.284 211 Y C 2.062 178.047 175.900 0.142 0.000 1.154 211 Y CA 1.901 60.036 58.100 0.058 0.000 1.149 211 Y CB -0.680 37.850 38.460 0.116 0.000 0.976 211 Y HN 0.124 nan 8.280 nan 0.000 0.505 212 A N -0.835 122.002 122.820 0.029 0.000 1.930 212 A HA -0.129 4.224 4.320 0.054 0.000 0.217 212 A C 2.383 179.968 177.584 0.001 0.000 1.175 212 A CA 1.798 53.830 52.037 -0.008 0.000 0.627 212 A CB -1.044 17.992 19.000 0.059 0.000 0.815 212 A HN 0.491 nan 8.150 nan 0.000 0.443 213 S N -0.715 114.972 115.700 -0.021 0.000 2.402 213 S HA -0.151 4.352 4.470 0.054 0.000 0.229 213 S C 1.939 176.476 174.600 -0.104 0.000 1.021 213 S CA 1.420 59.596 58.200 -0.041 0.000 0.974 213 S CB -0.384 62.797 63.200 -0.033 0.000 0.800 213 S HN 0.679 nan 8.310 nan 0.000 0.484 214 M N 0.547 120.022 119.600 -0.208 0.000 2.080 214 M HA -0.159 4.354 4.480 0.054 0.000 0.260 214 M C 1.370 177.422 176.300 -0.413 0.000 1.068 214 M CA 1.805 56.883 55.300 -0.370 0.000 1.109 214 M CB -0.283 31.959 32.600 -0.597 0.000 1.342 214 M HN 0.278 nan 8.290 nan 0.000 0.405 215 F N 0.596 120.399 119.950 -0.244 0.000 2.186 215 F HA -0.129 4.428 4.527 0.050 0.000 0.299 215 F C 2.271 177.994 175.800 -0.127 0.000 1.090 215 F CA 1.391 59.276 58.000 -0.192 0.000 1.307 215 F CB -0.507 38.357 39.000 -0.227 0.000 1.019 215 F HN 0.115 nan 8.300 nan 0.000 0.489 216 K N -0.368 120.059 120.400 0.045 0.000 2.025 216 K HA -0.091 4.261 4.320 0.054 0.000 0.207 216 K C 1.994 178.580 176.600 -0.023 0.000 1.049 216 K CA 1.836 58.129 56.287 0.009 0.000 0.933 216 K CB -0.718 31.781 32.500 -0.002 0.000 0.714 216 K HN 0.149 nan 8.250 nan 0.000 0.438 217 T N 1.995 116.516 114.554 -0.055 0.000 2.788 217 T HA -0.078 4.305 4.350 0.054 0.000 0.268 217 T C 1.737 176.396 174.700 -0.068 0.000 1.044 217 T CA 1.055 63.115 62.100 -0.066 0.000 1.139 217 T CB -0.056 68.758 68.868 -0.091 0.000 0.867 217 T HN 0.112 nan 8.240 nan 0.000 0.454 218 L N 0.293 121.464 121.223 -0.086 0.000 2.567 218 L HA 0.220 4.592 4.340 0.054 0.000 0.225 218 L C 0.175 177.030 176.870 -0.023 0.000 1.119 218 L CA -0.063 54.733 54.840 -0.074 0.000 0.871 218 L CB -0.480 41.508 42.059 -0.118 0.000 1.036 218 L HN 0.220 nan 8.230 nan 0.000 0.459 219 N N 0.206 118.903 118.700 -0.005 0.000 2.725 219 N HA -0.170 4.602 4.740 0.054 0.000 0.251 219 N C -0.334 175.206 175.510 0.049 0.000 1.031 219 N CA 0.834 53.895 53.050 0.019 0.000 0.720 219 N CB -0.873 37.616 38.487 0.004 0.000 0.930 219 N HN 0.443 nan 8.380 nan 0.000 0.543 220 A N -0.589 122.284 122.820 0.089 0.000 2.322 220 A HA 0.839 5.192 4.320 0.054 0.000 0.327 220 A C 0.508 178.219 177.584 0.212 0.000 1.134 220 A CA -0.054 52.067 52.037 0.140 0.000 0.831 220 A CB 1.110 20.183 19.000 0.121 0.000 1.288 220 A HN 0.422 nan 8.150 nan 0.000 0.472 221 S N -0.339 115.454 115.700 0.154 0.000 2.672 221 S HA 0.609 5.112 4.470 0.054 0.000 0.276 221 S C -0.283 174.317 174.600 -0.001 0.000 1.207 221 S CA -0.613 57.610 58.200 0.038 0.000 1.002 221 S CB 1.156 64.359 63.200 0.006 0.000 0.998 221 S HN 0.778 nan 8.310 nan 0.000 0.542 222 V N 3.736 123.477 119.914 -0.288 0.000 2.406 222 V HA 0.402 4.555 4.120 0.054 0.000 0.272 222 V C -1.571 174.374 176.094 -0.248 0.000 1.043 222 V CA -1.394 60.651 62.300 -0.426 0.000 0.915 222 V CB 0.545 32.013 31.823 -0.592 0.000 0.988 222 V HN 0.866 nan 8.190 nan 0.000 0.466 223 P HA 0.292 nan 4.420 nan 0.000 0.276 223 P C -0.460 176.454 177.300 -0.643 0.000 1.252 223 P CA -0.487 62.391 63.100 -0.371 0.000 0.802 223 P CB 0.955 32.511 31.700 -0.240 0.000 1.035 224 S N 0.553 115.959 115.700 -0.491 0.000 2.505 224 S HA 0.245 4.748 4.470 0.054 0.000 0.276 224 S C -0.377 174.020 174.600 -0.337 0.000 1.274 224 S CA -0.079 57.906 58.200 -0.358 0.000 1.053 224 S CB -0.444 62.621 63.200 -0.226 0.000 0.919 224 S HN 0.257 nan 8.310 nan 0.000 0.490 225 Y N 1.895 122.211 120.300 0.027 0.000 2.320 225 Y HA 0.501 5.080 4.550 0.048 0.000 0.334 225 Y C 1.227 177.161 175.900 0.056 0.000 1.055 225 Y CA -0.585 57.543 58.100 0.047 0.000 1.143 225 Y CB 1.361 39.817 38.460 -0.008 0.000 1.193 225 Y HN 0.682 nan 8.280 nan 0.000 0.477 226 T N -0.536 114.165 114.554 0.246 0.000 2.812 226 T HA 0.840 5.222 4.350 0.054 0.000 0.294 226 T C 0.160 174.957 174.700 0.161 0.000 1.159 226 T CA -0.336 61.864 62.100 0.168 0.000 1.008 226 T CB 1.553 70.503 68.868 0.137 0.000 1.289 226 T HN 1.285 nan 8.240 nan 0.000 0.514 227 G N 0.992 109.863 108.800 0.118 0.000 2.542 227 G HA2 -0.076 3.917 3.960 0.054 0.000 0.235 227 G HA3 -0.076 3.917 3.960 0.054 0.000 0.235 227 G C -0.346 174.631 174.900 0.130 0.000 1.286 227 G CA 0.261 45.425 45.100 0.106 0.000 0.904 227 G HN 1.420 nan 8.290 nan 0.000 0.577 228 H N 0.636 119.707 119.070 0.002 0.000 2.836 228 H HA 0.431 5.016 4.556 0.048 0.000 0.368 228 H C 2.174 177.551 175.328 0.081 0.000 1.164 228 H CA 1.555 57.600 56.048 -0.005 0.000 1.425 228 H CB 0.834 30.536 29.762 -0.099 0.000 1.414 228 H HN 0.914 nan 8.280 nan 0.000 0.614 229 T N 0.723 114.951 114.554 -0.543 0.000 3.129 229 T HA 0.489 4.871 4.350 0.054 0.000 0.251 229 T C 0.386 174.997 174.700 -0.149 0.000 1.117 229 T CA 0.146 62.074 62.100 -0.287 0.000 1.034 229 T CB -0.074 68.635 68.868 -0.265 0.000 0.968 229 T HN 0.620 nan 8.240 nan 0.000 0.526 230 A N 0.735 123.396 122.820 -0.265 0.000 2.594 230 A HA 0.656 5.009 4.320 0.054 0.000 0.295 230 A C 0.826 178.444 177.584 0.056 0.000 1.071 230 A CA -0.187 51.837 52.037 -0.021 0.000 0.685 230 A CB 1.154 20.147 19.000 -0.012 0.000 1.285 230 A HN 0.220 nan 8.150 nan 0.000 0.405 231 T N -3.179 111.294 114.554 -0.134 0.000 3.015 231 T HA 0.170 4.553 4.350 0.054 0.000 0.250 231 T C 0.012 174.668 174.700 -0.074 0.000 1.057 231 T CA 0.594 62.649 62.100 -0.075 0.000 1.066 231 T CB -0.022 68.676 68.868 -0.284 0.000 0.959 231 T HN 0.840 nan 8.240 nan 0.000 0.488 232 W N 2.543 123.646 121.300 -0.328 0.000 2.453 232 W HA 0.623 5.314 4.660 0.051 0.000 0.310 232 W C -2.125 174.236 176.519 -0.263 0.000 1.000 232 W CA -1.330 55.713 57.345 -0.504 0.000 1.367 232 W CB 1.216 30.290 29.460 -0.644 0.000 1.269 232 W HN -0.022 nan 8.180 nan 0.000 0.418 233 D N 3.907 123.932 120.400 -0.625 0.000 2.421 233 D HA 0.372 5.044 4.640 0.054 0.000 0.254 233 D C 0.755 176.751 176.300 -0.507 0.000 1.238 233 D CA -0.012 53.736 54.000 -0.420 0.000 0.919 233 D CB 1.631 42.457 40.800 0.043 0.000 1.152 233 D HN 0.368 nan 8.370 nan 0.000 0.552 234 A N 2.497 124.937 122.820 -0.633 0.000 2.216 234 A HA -0.054 4.299 4.320 0.054 0.000 0.214 234 A C 1.798 179.271 177.584 -0.185 0.000 1.160 234 A CA 1.588 53.371 52.037 -0.424 0.000 0.725 234 A CB -0.518 18.247 19.000 -0.392 0.000 0.784 234 A HN 0.587 nan 8.150 nan 0.000 0.472 235 T N -4.218 110.259 114.554 -0.128 0.000 3.100 235 T HA 0.031 4.413 4.350 0.054 0.000 0.253 235 T C 1.245 175.941 174.700 -0.007 0.000 1.118 235 T CA 1.617 63.692 62.100 -0.041 0.000 1.058 235 T CB -0.219 68.644 68.868 -0.008 0.000 0.953 235 T HN 0.577 nan 8.240 nan 0.000 0.515 236 T N -2.647 111.905 114.554 -0.004 0.000 3.028 236 T HA 0.262 4.644 4.350 0.054 0.000 0.262 236 T C 0.309 175.046 174.700 0.061 0.000 0.916 236 T CA -0.503 61.620 62.100 0.037 0.000 0.873 236 T CB -0.203 68.695 68.868 0.050 0.000 1.232 236 T HN 0.274 nan 8.240 nan 0.000 0.529 237 N N 2.217 120.896 118.700 -0.035 0.000 2.422 237 N HA 0.221 4.994 4.740 0.054 0.000 0.266 237 N C 1.363 176.852 175.510 -0.035 0.000 1.007 237 N CA 0.526 53.519 53.050 -0.094 0.000 0.941 237 N CB 2.114 40.341 38.487 -0.434 0.000 1.115 237 N HN 0.363 nan 8.380 nan 0.000 0.492 238 S N 4.115 119.858 115.700 0.071 0.000 2.399 238 S HA -0.097 4.406 4.470 0.054 0.000 0.231 238 S C 1.900 176.701 174.600 0.335 0.000 1.022 238 S CA 0.636 58.949 58.200 0.188 0.000 0.983 238 S CB -0.216 63.115 63.200 0.219 0.000 0.803 238 S HN 0.659 nan 8.310 nan 0.000 0.480 239 I N 2.014 122.704 120.570 0.199 0.000 2.277 239 I HA -0.013 4.189 4.170 0.054 0.000 0.243 239 I C 3.089 179.271 176.117 0.108 0.000 1.094 239 I CA 0.952 62.331 61.300 0.131 0.000 1.393 239 I CB -0.694 37.208 38.000 -0.163 0.000 1.078 239 I HN 0.400 nan 8.210 nan 0.000 0.417 240 A N 0.922 123.685 122.820 -0.096 0.000 1.933 240 A HA -0.261 4.092 4.320 0.054 0.000 0.218 240 A C 2.381 179.942 177.584 -0.037 0.000 1.175 240 A CA 1.860 53.788 52.037 -0.182 0.000 0.628 240 A CB -0.543 18.009 19.000 -0.747 0.000 0.814 240 A HN 0.358 nan 8.150 nan 0.000 0.444 241 K N -1.759 118.639 120.400 -0.003 0.000 2.097 241 K HA -0.212 4.141 4.320 0.054 0.000 0.206 241 K C 1.893 178.588 176.600 0.160 0.000 1.049 241 K CA 1.747 58.066 56.287 0.054 0.000 0.933 241 K CB -0.360 32.179 32.500 0.064 0.000 0.717 241 K HN 0.556 nan 8.250 nan 0.000 0.442 242 Y N 1.487 121.901 120.300 0.190 0.000 2.163 242 Y HA -0.139 4.443 4.550 0.053 0.000 0.288 242 Y C 1.480 177.495 175.900 0.192 0.000 1.136 242 Y CA 2.166 60.412 58.100 0.242 0.000 1.147 242 Y CB -0.303 38.416 38.460 0.432 0.000 0.987 242 Y HN 0.214 nan 8.280 nan 0.000 0.509 243 N N -1.430 117.403 118.700 0.223 0.000 2.135 243 N HA -0.083 4.689 4.740 0.054 0.000 0.186 243 N C -0.575 174.808 175.510 -0.211 0.000 1.027 243 N CA 0.956 54.061 53.050 0.092 0.000 0.849 243 N CB -0.013 38.768 38.487 0.491 0.000 1.002 243 N HN 0.143 nan 8.380 nan 0.000 0.425 244 F N -0.198 119.810 119.950 0.097 0.000 2.794 244 F HA 0.315 4.875 4.527 0.055 0.000 0.353 244 F C -1.923 173.877 175.800 0.000 0.000 1.371 244 F CA -1.841 56.217 58.000 0.097 0.000 1.173 244 F CB 1.555 40.729 39.000 0.290 0.000 1.693 244 F HN -0.109 nan 8.300 nan 0.000 0.606 245 P HA -0.168 nan 4.420 nan 0.000 0.218 245 P C 0.322 177.644 177.300 0.037 0.000 1.146 245 P CA 1.621 64.741 63.100 0.033 0.000 0.813 245 P CB 0.485 32.190 31.700 0.009 0.000 0.778 246 D N -0.837 119.608 120.400 0.075 0.000 2.368 246 D HA 0.100 4.772 4.640 0.054 0.000 0.218 246 D C 0.100 176.461 176.300 0.102 0.000 1.112 246 D CA 0.165 54.207 54.000 0.070 0.000 0.834 246 D CB 0.303 41.139 40.800 0.061 0.000 0.953 246 D HN 0.103 nan 8.370 nan 0.000 0.505 247 S N 2.137 117.923 115.700 0.144 0.000 2.513 247 S HA 0.338 4.841 4.470 0.054 0.000 0.276 247 S C -2.216 172.431 174.600 0.078 0.000 1.254 247 S CA -1.008 57.297 58.200 0.176 0.000 1.053 247 S CB 1.531 64.943 63.200 0.353 0.000 0.958 247 S HN -0.007 nan 8.310 nan 0.000 0.491 248 P HA 0.176 nan 4.420 nan 0.000 0.266 248 P C -0.602 176.734 177.300 0.060 0.000 1.195 248 P CA -0.206 62.927 63.100 0.054 0.000 0.768 248 P CB 0.324 32.061 31.700 0.060 0.000 0.838 249 A N 2.838 125.660 122.820 0.005 0.000 2.520 249 A HA 0.132 4.484 4.320 0.054 0.000 0.235 249 A C 0.221 177.863 177.584 0.096 0.000 1.065 249 A CA 0.343 52.379 52.037 -0.000 0.000 0.764 249 A CB -0.178 18.814 19.000 -0.014 0.000 1.002 249 A HN 0.580 nan 8.150 nan 0.000 0.502 250 E N -0.719 119.584 120.200 0.172 0.000 2.336 250 E HA 0.405 4.787 4.350 0.054 0.000 0.267 250 E C -1.899 174.777 176.600 0.128 0.000 0.906 250 E CA -0.472 56.032 56.400 0.173 0.000 0.781 250 E CB 2.179 32.010 29.700 0.219 0.000 1.261 250 E HN 0.624 nan 8.360 nan 0.000 0.436 251 Y N 2.419 122.713 120.300 -0.009 0.000 2.464 251 Y HA 0.298 4.877 4.550 0.047 0.000 0.326 251 Y C -0.121 175.742 175.900 -0.060 0.000 0.969 251 Y CA -0.148 57.900 58.100 -0.086 0.000 1.270 251 Y CB 0.303 38.656 38.460 -0.179 0.000 1.103 251 Y HN 0.447 nan 8.280 nan 0.000 0.491 252 L N 3.251 124.394 121.223 -0.133 0.000 2.878 252 L HA 0.362 4.734 4.340 0.054 0.000 0.253 252 L C -0.647 176.202 176.870 -0.035 0.000 1.135 252 L CA 0.002 54.876 54.840 0.058 0.000 0.943 252 L CB 0.522 42.657 42.059 0.126 0.000 1.307 252 L HN 0.468 nan 8.230 nan 0.000 0.545 253 D N -0.382 119.788 120.400 -0.384 0.000 2.217 253 D HA 0.552 5.225 4.640 0.054 0.000 0.243 253 D C -1.146 174.912 176.300 -0.404 0.000 1.054 253 D CA 0.020 53.885 54.000 -0.224 0.000 0.838 253 D CB 1.307 42.039 40.800 -0.114 0.000 1.162 253 D HN -0.132 nan 8.370 nan 0.000 0.472 254 Y N 0.456 120.850 120.300 0.156 0.000 2.615 254 Y HA 0.597 5.181 4.550 0.057 0.000 0.341 254 Y C -0.582 175.404 175.900 0.144 0.000 1.089 254 Y CA -1.144 57.089 58.100 0.222 0.000 1.049 254 Y CB 1.606 40.219 38.460 0.255 0.000 1.296 254 Y HN 0.184 nan 8.280 nan 0.000 0.470 255 I N 4.040 124.807 120.570 0.328 0.000 2.540 255 I HA 0.425 4.627 4.170 0.054 0.000 0.280 255 I C -1.111 175.118 176.117 0.187 0.000 1.083 255 I CA -0.392 61.026 61.300 0.196 0.000 1.080 255 I CB 1.062 39.143 38.000 0.135 0.000 1.205 255 I HN 0.510 nan 8.210 nan 0.000 0.459 256 I N 2.145 122.810 120.570 0.158 0.000 2.846 256 I HA 0.976 5.179 4.170 0.054 0.000 0.307 256 I C -0.424 175.762 176.117 0.115 0.000 1.053 256 I CA -0.806 60.584 61.300 0.149 0.000 1.050 256 I CB 2.238 40.346 38.000 0.180 0.000 1.239 256 I HN 0.446 nan 8.210 nan 0.000 0.439 257 A N 2.579 125.472 122.820 0.120 0.000 2.312 257 A HA 0.591 4.943 4.320 0.054 0.000 0.326 257 A C -0.085 177.574 177.584 0.125 0.000 1.172 257 A CA -0.536 51.579 52.037 0.131 0.000 0.821 257 A CB 1.258 20.350 19.000 0.154 0.000 1.166 257 A HN 0.793 nan 8.150 nan 0.000 0.493 258 S N 0.710 116.488 115.700 0.131 0.000 2.528 258 S HA 0.149 4.651 4.470 0.054 0.000 0.277 258 S C 0.887 175.567 174.600 0.133 0.000 1.297 258 S CA -0.291 57.990 58.200 0.136 0.000 1.052 258 S CB 0.259 63.575 63.200 0.193 0.000 0.917 258 S HN 0.613 nan 8.310 nan 0.000 0.492 259 K N 2.766 123.215 120.400 0.082 0.000 2.432 259 K HA 0.015 4.368 4.320 0.054 0.000 0.196 259 K C 0.438 177.031 176.600 -0.012 0.000 1.038 259 K CA 0.633 56.943 56.287 0.038 0.000 0.986 259 K CB 0.075 32.587 32.500 0.019 0.000 0.782 259 K HN 0.600 nan 8.250 nan 0.000 0.485 260 D N 0.112 120.496 120.400 -0.026 0.000 2.349 260 D HA 0.016 4.688 4.640 0.054 0.000 0.224 260 D C 0.294 176.252 176.300 -0.569 0.000 1.029 260 D CA 0.779 54.639 54.000 -0.235 0.000 0.879 260 D CB 0.269 40.926 40.800 -0.239 0.000 0.906 260 D HN 0.300 nan 8.370 nan 0.000 0.528 261 H N -0.723 118.315 119.070 -0.053 0.000 4.010 261 H HA 0.551 5.139 4.556 0.054 0.000 0.378 261 H C -0.312 174.947 175.328 -0.114 0.000 1.639 261 H CA -0.782 55.216 56.048 -0.084 0.000 1.137 261 H CB 0.173 29.887 29.762 -0.080 0.000 1.373 261 H HN -0.167 nan 8.280 nan 0.000 0.737 262 A N 0.830 123.600 122.820 -0.083 0.000 2.537 262 A HA 0.098 4.451 4.320 0.054 0.000 0.260 262 A C -0.557 176.972 177.584 -0.091 0.000 1.082 262 A CA -0.032 51.805 52.037 -0.334 0.000 0.765 262 A CB -1.050 17.266 19.000 -1.140 0.000 1.019 262 A HN 0.559 nan 8.150 nan 0.000 0.507 263 N N 3.518 122.229 118.700 0.018 0.000 2.408 263 N HA 0.438 5.211 4.740 0.054 0.000 0.257 263 N C -2.741 172.910 175.510 0.235 0.000 1.064 263 N CA -0.894 52.229 53.050 0.122 0.000 0.952 263 N CB 0.688 39.211 38.487 0.060 0.000 1.093 263 N HN 0.405 nan 8.380 nan 0.000 0.490 264 P HA 0.038 nan 4.420 nan 0.000 0.268 264 P C 0.465 177.852 177.300 0.144 0.000 1.204 264 P CA -0.181 63.066 63.100 0.246 0.000 0.768 264 P CB 0.718 32.478 31.700 0.100 0.000 0.842 265 S N 1.938 117.727 115.700 0.149 0.000 2.447 265 S HA -0.100 4.403 4.470 0.054 0.000 0.233 265 S C 0.243 174.950 174.600 0.178 0.000 1.006 265 S CA 0.719 58.998 58.200 0.131 0.000 0.957 265 S CB -0.561 62.709 63.200 0.117 0.000 0.773 265 S HN 0.573 nan 8.310 nan 0.000 0.507 266 Y N -0.362 119.945 120.300 0.011 0.000 2.442 266 Y HA 0.655 5.224 4.550 0.032 0.000 0.330 266 Y C -1.659 174.231 175.900 -0.016 0.000 1.100 266 Y CA -1.441 56.655 58.100 -0.006 0.000 1.034 266 Y CB 1.438 39.892 38.460 -0.010 0.000 1.285 266 Y HN 0.208 nan 8.280 nan 0.000 0.440 267 I N 6.154 126.329 120.570 -0.658 0.000 2.548 267 I HA 0.427 4.629 4.170 0.054 0.000 0.287 267 I C -1.712 174.008 176.117 -0.661 0.000 1.103 267 I CA -0.309 60.704 61.300 -0.478 0.000 1.049 267 I CB 1.399 39.279 38.000 -0.200 0.000 1.232 267 I HN 0.816 nan 8.210 nan 0.000 0.429 268 E N 6.569 126.474 120.200 -0.492 0.000 2.207 268 E HA 0.429 4.812 4.350 0.054 0.000 0.270 268 E C -1.270 175.284 176.600 -0.078 0.000 0.927 268 E CA -0.757 55.466 56.400 -0.295 0.000 0.799 268 E CB 1.702 31.352 29.700 -0.082 0.000 1.172 268 E HN 0.665 nan 8.360 nan 0.000 0.404 269 N N 3.575 122.271 118.700 -0.007 0.000 2.524 269 N HA 0.152 4.925 4.740 0.054 0.000 0.261 269 N C -1.320 174.309 175.510 0.199 0.000 0.998 269 N CA -0.384 52.748 53.050 0.137 0.000 0.915 269 N CB 1.427 40.080 38.487 0.277 0.000 1.187 269 N HN 0.257 nan 8.380 nan 0.000 0.507 270 K N 2.859 123.346 120.400 0.146 0.000 2.265 270 K HA 0.324 4.677 4.320 0.054 0.000 0.267 270 K C -0.883 175.779 176.600 0.104 0.000 0.994 270 K CA -0.521 55.848 56.287 0.136 0.000 0.860 270 K CB 1.171 33.731 32.500 0.100 0.000 1.099 270 K HN 0.134 nan 8.250 nan 0.000 0.448 271 V N 6.567 126.550 119.914 0.116 0.000 2.408 271 V HA 0.219 4.372 4.120 0.054 0.000 0.267 271 V C 0.249 176.337 176.094 -0.011 0.000 1.047 271 V CA -0.591 61.740 62.300 0.051 0.000 0.937 271 V CB 0.586 32.459 31.823 0.083 0.000 0.999 271 V HN 0.688 nan 8.190 nan 0.000 0.472 272 L N 4.738 125.905 121.223 -0.093 0.000 2.399 272 L HA 0.538 4.911 4.340 0.054 0.000 0.265 272 L C 0.334 176.962 176.870 -0.404 0.000 1.089 272 L CA -0.472 54.262 54.840 -0.176 0.000 0.802 272 L CB 0.916 42.888 42.059 -0.146 0.000 1.180 272 L HN 0.574 nan 8.230 nan 0.000 0.454 273 Q N 2.049 121.571 119.800 -0.463 0.000 2.928 273 Q HA 0.270 4.643 4.340 0.054 0.000 0.353 273 Q C -2.369 173.439 176.000 -0.320 0.000 0.870 273 Q CA -1.514 53.828 55.803 -0.768 0.000 0.963 273 Q CB 1.070 29.284 28.738 -0.872 0.000 1.419 273 Q HN 0.386 nan 8.270 nan 0.000 0.396 274 P HA 0.176 nan 4.420 nan 0.000 0.280 274 P C -0.632 176.798 177.300 0.217 0.000 1.244 274 P CA -0.333 62.788 63.100 0.035 0.000 0.784 274 P CB 1.196 32.861 31.700 -0.058 0.000 0.913 275 K N 1.531 122.053 120.400 0.204 0.000 2.159 275 K HA 0.363 4.715 4.320 0.054 0.000 0.266 275 K C 0.599 177.240 176.600 0.069 0.000 0.975 275 K CA -0.448 55.918 56.287 0.131 0.000 0.865 275 K CB 1.873 34.414 32.500 0.069 0.000 1.087 275 K HN 0.599 nan 8.250 nan 0.000 0.446 276 S N 1.950 117.480 115.700 -0.282 0.000 2.693 276 S HA 0.576 5.078 4.470 0.054 0.000 0.276 276 S C -2.417 172.145 174.600 -0.063 0.000 1.192 276 S CA -1.265 56.626 58.200 -0.516 0.000 0.994 276 S CB 0.977 63.580 63.200 -0.995 0.000 1.012 276 S HN 0.204 nan 8.310 nan 0.000 0.550 277 P HA 0.177 nan 4.420 nan 0.000 0.270 277 P C -0.631 176.757 177.300 0.148 0.000 1.223 277 P CA -0.300 62.859 63.100 0.097 0.000 0.785 277 P CB 0.244 32.015 31.700 0.119 0.000 0.923 278 Q N 1.482 121.339 119.800 0.095 0.000 2.330 278 Q HA 0.126 4.499 4.340 0.054 0.000 0.279 278 Q C -0.503 175.604 176.000 0.178 0.000 1.024 278 Q CA 0.580 56.415 55.803 0.053 0.000 0.900 278 Q CB 0.443 29.174 28.738 -0.010 0.000 1.221 278 Q HN 0.537 nan 8.270 nan 0.000 0.396 279 W N 0.843 122.182 121.300 0.065 0.000 2.936 279 W HA 0.597 5.288 4.660 0.051 0.000 0.338 279 W C -1.327 175.263 176.519 0.118 0.000 1.121 279 W CA -0.998 56.398 57.345 0.084 0.000 1.209 279 W CB 0.773 30.290 29.460 0.095 0.000 1.420 279 W HN 0.313 nan 8.180 nan 0.000 0.516 280 T N 2.238 116.968 114.554 0.293 0.000 2.893 280 T HA 0.599 4.981 4.350 0.054 0.000 0.291 280 T C -0.233 174.622 174.700 0.259 0.000 1.028 280 T CA -0.469 61.723 62.100 0.154 0.000 0.995 280 T CB 2.259 71.159 68.868 0.053 0.000 1.051 280 T HN 0.558 nan 8.240 nan 0.000 0.470 281 V N -0.417 119.624 119.914 0.212 0.000 3.078 281 V HA 0.922 5.074 4.120 0.054 0.000 0.311 281 V C -0.668 175.483 176.094 0.094 0.000 1.138 281 V CA -0.837 61.567 62.300 0.173 0.000 1.007 281 V CB 2.089 34.037 31.823 0.209 0.000 1.045 281 V HN 0.826 nan 8.190 nan 0.000 0.432 282 T N 1.977 116.537 114.554 0.010 0.000 2.824 282 T HA 0.760 5.143 4.350 0.054 0.000 0.282 282 T C -0.469 174.142 174.700 -0.149 0.000 0.993 282 T CA -0.413 61.670 62.100 -0.027 0.000 0.967 282 T CB 1.494 70.321 68.868 -0.069 0.000 0.960 282 T HN 0.935 nan 8.240 nan 0.000 0.441 283 S N 2.014 117.631 115.700 -0.138 0.000 2.614 283 S HA 0.400 4.902 4.470 0.054 0.000 0.275 283 S C -1.022 173.465 174.600 -0.187 0.000 1.161 283 S CA -0.883 56.976 58.200 -0.568 0.000 0.969 283 S CB 0.809 63.266 63.200 -1.238 0.000 1.059 283 S HN 0.852 nan 8.310 nan 0.000 0.482 284 W N 3.364 124.763 121.300 0.165 0.000 5.563 284 W HA -0.236 4.457 4.660 0.054 0.000 0.396 284 W C -0.449 176.355 176.519 0.476 0.000 1.519 284 W CA 0.006 57.543 57.345 0.321 0.000 0.953 284 W CB -2.866 26.747 29.460 0.256 0.000 2.691 284 W HN 0.944 nan 8.180 nan 0.000 1.444 285 F N -2.578 117.457 119.950 0.143 0.000 3.021 285 F HA -0.315 4.245 4.527 0.054 0.000 0.294 285 F C 1.203 177.034 175.800 0.052 0.000 0.761 285 F CA 1.978 60.027 58.000 0.080 0.000 1.102 285 F CB -1.793 37.257 39.000 0.083 0.000 1.380 285 F HN 0.220 nan 8.300 nan 0.000 0.387 286 Q N 0.237 120.167 119.800 0.217 0.000 2.337 286 Q HA 0.450 4.823 4.340 0.054 0.000 0.266 286 Q C -0.029 175.862 176.000 -0.181 0.000 1.023 286 Q CA -1.067 54.738 55.803 0.003 0.000 0.829 286 Q CB 2.705 31.451 28.738 0.013 0.000 1.306 286 Q HN 0.219 nan 8.270 nan 0.000 0.449 287 K N 2.336 122.555 120.400 -0.302 0.000 2.172 287 K HA 0.343 4.695 4.320 0.054 0.000 0.276 287 K C -1.569 174.729 176.600 -0.504 0.000 1.013 287 K CA -0.233 55.899 56.287 -0.259 0.000 0.913 287 K CB 0.636 33.043 32.500 -0.155 0.000 1.055 287 K HN 0.509 nan 8.250 nan 0.000 0.461 288 Y N 1.166 121.385 120.300 -0.135 0.000 2.391 288 Y HA 0.292 4.874 4.550 0.054 0.000 0.341 288 Y C -0.289 175.386 175.900 -0.375 0.000 0.965 288 Y CA -0.757 57.183 58.100 -0.267 0.000 1.067 288 Y CB 2.640 40.960 38.460 -0.233 0.000 1.199 288 Y HN 0.461 nan 8.280 nan 0.000 0.450 289 T N 3.218 117.494 114.554 -0.463 0.000 2.841 289 T HA 0.601 4.983 4.350 0.054 0.000 0.283 289 T C -1.361 172.795 174.700 -0.906 0.000 1.000 289 T CA -0.804 60.985 62.100 -0.519 0.000 0.977 289 T CB 0.657 69.341 68.868 -0.307 0.000 0.979 289 T HN 0.365 nan 8.240 nan 0.000 0.446 290 Y N 1.652 121.488 120.300 -0.773 0.000 2.605 290 Y HA 0.493 5.075 4.550 0.053 0.000 0.343 290 Y C 0.819 176.322 175.900 -0.662 0.000 1.036 290 Y CA -1.246 56.404 58.100 -0.750 0.000 1.065 290 Y CB 1.460 39.309 38.460 -1.018 0.000 1.288 290 Y HN 0.640 nan 8.280 nan 0.000 0.481 291 N N -0.628 118.010 118.700 -0.104 0.000 2.466 291 N HA 0.139 4.912 4.740 0.054 0.000 0.272 291 N C -1.411 174.151 175.510 0.088 0.000 1.455 291 N CA -0.158 52.888 53.050 -0.007 0.000 0.875 291 N CB 0.462 38.936 38.487 -0.022 0.000 1.372 291 N HN 0.561 nan 8.380 nan 0.000 0.492 292 D N -0.061 120.483 120.400 0.240 0.000 2.457 292 D HA 0.220 4.892 4.640 0.054 0.000 0.240 292 D C 0.169 176.657 176.300 0.313 0.000 1.041 292 D CA -0.461 53.675 54.000 0.226 0.000 0.861 292 D CB 1.647 42.573 40.800 0.210 0.000 1.394 292 D HN -0.028 nan 8.370 nan 0.000 0.473 293 Y N 0.419 120.903 120.300 0.308 0.000 2.395 293 Y HA 0.006 4.591 4.550 0.058 0.000 0.293 293 Y C 1.507 177.472 175.900 0.108 0.000 1.123 293 Y CA 0.481 58.713 58.100 0.220 0.000 1.227 293 Y CB 0.580 39.206 38.460 0.277 0.000 1.012 293 Y HN 0.200 nan 8.280 nan 0.000 0.552 294 S N -1.187 114.664 115.700 0.252 0.000 2.636 294 S HA 0.110 4.612 4.470 0.054 0.000 0.268 294 S C -0.396 174.188 174.600 -0.027 0.000 1.159 294 S CA -0.339 57.910 58.200 0.082 0.000 0.815 294 S CB 0.651 63.832 63.200 -0.031 0.000 1.130 294 S HN 0.289 nan 8.310 nan 0.000 0.471 295 D N 0.323 120.605 120.400 -0.197 0.000 2.347 295 D HA 0.027 4.700 4.640 0.054 0.000 0.213 295 D C 0.291 176.479 176.300 -0.185 0.000 0.985 295 D CA 0.737 54.573 54.000 -0.272 0.000 0.879 295 D CB -0.346 40.199 40.800 -0.424 0.000 0.919 295 D HN 0.557 nan 8.370 nan 0.000 0.526 296 H N -0.728 118.276 119.070 -0.109 0.000 2.533 296 H HA 0.265 4.852 4.556 0.051 0.000 0.343 296 H C -0.620 174.715 175.328 0.011 0.000 1.160 296 H CA -0.646 55.381 56.048 -0.035 0.000 1.218 296 H CB 1.317 31.113 29.762 0.056 0.000 1.566 296 H HN -0.008 nan 8.280 nan 0.000 0.522 297 Y N 1.931 122.317 120.300 0.144 0.000 2.376 297 Y HA 0.179 4.768 4.550 0.065 0.000 0.325 297 Y C -1.749 174.043 175.900 -0.179 0.000 1.199 297 Y CA -2.090 55.987 58.100 -0.038 0.000 1.206 297 Y CB 1.364 39.775 38.460 -0.081 0.000 1.229 297 Y HN 0.441 nan 8.280 nan 0.000 0.480 298 P HA 0.143 nan 4.420 nan 0.000 0.281 298 P C -1.137 176.072 177.300 -0.152 0.000 1.249 298 P CA -0.230 62.591 63.100 -0.466 0.000 0.810 298 P CB 1.938 33.154 31.700 -0.807 0.000 1.008 299 V N 2.370 122.248 119.914 -0.060 0.000 2.384 299 V HA 0.279 4.431 4.120 0.054 0.000 0.287 299 V C 0.385 176.498 176.094 0.031 0.000 1.020 299 V CA -0.455 61.844 62.300 -0.002 0.000 0.850 299 V CB 1.145 32.977 31.823 0.016 0.000 0.987 299 V HN 0.584 nan 8.190 nan 0.000 0.436 300 E N 3.595 123.822 120.200 0.046 0.000 2.109 300 E HA 0.682 5.065 4.350 0.054 0.000 0.278 300 E C -0.437 176.204 176.600 0.070 0.000 0.954 300 E CA -0.505 55.930 56.400 0.059 0.000 0.779 300 E CB 1.414 31.151 29.700 0.062 0.000 1.093 300 E HN 0.838 nan 8.360 nan 0.000 0.401 301 A N 3.669 126.527 122.820 0.064 0.000 2.317 301 A HA 0.537 4.890 4.320 0.054 0.000 0.327 301 A C -0.525 177.087 177.584 0.047 0.000 1.178 301 A CA -0.550 51.519 52.037 0.054 0.000 0.817 301 A CB 1.597 20.629 19.000 0.053 0.000 1.189 301 A HN 0.577 nan 8.150 nan 0.000 0.489 302 T N 2.693 117.273 114.554 0.043 0.000 2.791 302 T HA 0.544 4.927 4.350 0.054 0.000 0.288 302 T C -0.718 174.004 174.700 0.037 0.000 0.999 302 T CA 0.081 62.221 62.100 0.067 0.000 0.952 302 T CB 0.318 69.270 68.868 0.140 0.000 0.938 302 T HN 0.384 nan 8.240 nan 0.000 0.444 303 I N 2.428 122.997 120.570 -0.002 0.000 2.389 303 I HA 0.381 4.584 4.170 0.054 0.000 0.288 303 I C 0.471 176.545 176.117 -0.071 0.000 0.999 303 I CA -0.445 60.816 61.300 -0.065 0.000 1.129 303 I CB 1.937 39.841 38.000 -0.160 0.000 1.288 303 I HN 0.485 nan 8.210 nan 0.000 0.444 304 S N 7.304 123.008 115.700 0.006 0.000 2.499 304 S HA 0.641 5.143 4.470 0.054 0.000 0.275 304 S C -0.094 174.442 174.600 -0.106 0.000 1.257 304 S CA -0.414 57.788 58.200 0.004 0.000 1.050 304 S CB 0.164 63.429 63.200 0.108 0.000 0.937 304 S HN 0.501 nan 8.310 nan 0.000 0.490 305 M N 0.000 119.522 119.600 -0.130 0.000 2.572 305 M HA 0.000 4.513 4.480 0.054 0.000 0.227 305 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 305 M CB 0.000 32.471 32.600 -0.214 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411