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 2dds_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 0.000 176.276 176.300 -0.040 0.000 2.045 8 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 8 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 9 T N 0.801 115.332 114.554 -0.038 0.000 2.886 9 T HA 0.617 4.968 4.350 0.002 0.000 0.292 9 T C -1.085 173.589 174.700 -0.043 0.000 1.012 9 T CA -0.407 61.673 62.100 -0.033 0.000 0.982 9 T CB 1.727 70.600 68.868 0.008 0.000 1.018 9 T HN 0.293 nan 8.240 nan 0.000 0.451 10 L N 3.185 124.367 121.223 -0.068 0.000 2.313 10 L HA 0.616 4.957 4.340 0.002 0.000 0.283 10 L C -0.837 176.033 176.870 -0.001 0.000 1.013 10 L CA -0.326 54.479 54.840 -0.058 0.000 0.816 10 L CB 0.953 42.930 42.059 -0.135 0.000 1.236 10 L HN 0.482 nan 8.230 nan 0.000 0.419 11 K N 4.865 125.295 120.400 0.050 0.000 2.339 11 K HA 0.664 4.985 4.320 0.002 0.000 0.264 11 K C -1.450 175.192 176.600 0.068 0.000 0.986 11 K CA -0.654 55.673 56.287 0.066 0.000 0.866 11 K CB 2.047 34.602 32.500 0.091 0.000 1.103 11 K HN 0.397 nan 8.250 nan 0.000 0.441 12 V N 4.187 124.130 119.914 0.048 0.000 2.604 12 V HA 0.495 4.616 4.120 0.002 0.000 0.305 12 V C -0.485 175.631 176.094 0.037 0.000 1.043 12 V CA -0.917 61.407 62.300 0.039 0.000 0.888 12 V CB 1.863 33.708 31.823 0.036 0.000 0.995 12 V HN 0.802 nan 8.190 nan 0.000 0.429 13 M N 3.201 122.811 119.600 0.017 0.000 2.530 13 M HA 0.720 5.201 4.480 0.002 0.000 0.307 13 M C -0.912 175.404 176.300 0.027 0.000 1.161 13 M CA -0.097 55.219 55.300 0.027 0.000 0.903 13 M CB 2.432 35.045 32.600 0.022 0.000 1.711 13 M HN 0.735 nan 8.290 nan 0.000 0.451 14 T N 2.274 116.859 114.554 0.052 0.000 2.893 14 T HA 0.485 4.836 4.350 0.002 0.000 0.293 14 T C -2.061 172.711 174.700 0.120 0.000 1.027 14 T CA -0.315 61.823 62.100 0.064 0.000 0.988 14 T CB 0.907 69.813 68.868 0.063 0.000 1.043 14 T HN 0.877 nan 8.240 nan 0.000 0.461 15 H N 4.023 123.082 119.070 -0.018 0.000 3.083 15 H HA 0.317 4.874 4.556 0.002 0.000 0.339 15 H C -0.700 174.574 175.328 -0.089 0.000 1.020 15 H CA -0.781 55.260 56.048 -0.011 0.000 1.360 15 H CB 1.035 30.838 29.762 0.068 0.000 1.811 15 H HN 0.690 nan 8.280 nan 0.000 0.493 16 N N 4.748 123.412 118.700 -0.059 0.000 2.401 16 N HA 0.012 4.753 4.740 0.002 0.000 0.255 16 N C 0.777 176.051 175.510 -0.393 0.000 1.110 16 N CA -0.136 52.710 53.050 -0.340 0.000 0.949 16 N CB 1.432 39.538 38.487 -0.636 0.000 1.110 16 N HN 0.414 nan 8.380 nan 0.000 0.490 17 V N 2.055 121.740 119.914 -0.383 0.000 3.633 17 V HA 0.086 4.207 4.120 0.002 0.000 0.283 17 V C 0.416 176.445 176.094 -0.108 0.000 1.305 17 V CA -0.289 61.798 62.300 -0.354 0.000 1.153 17 V CB -1.998 29.651 31.823 -0.288 0.000 0.950 17 V HN 0.765 nan 8.190 nan 0.000 0.432 18 Y N 0.929 121.081 120.300 -0.246 0.000 3.027 18 Y HA -0.271 4.280 4.550 0.002 0.000 0.195 18 Y C 0.311 176.121 175.900 -0.149 0.000 1.381 18 Y CA 0.411 58.400 58.100 -0.185 0.000 1.015 18 Y CB -1.434 36.898 38.460 -0.212 0.000 1.329 18 Y HN 0.522 nan 8.280 nan 0.000 0.462 19 M N 3.660 123.151 119.600 -0.180 0.000 2.986 19 M HA 0.283 4.764 4.480 0.002 0.000 0.241 19 M C -0.149 176.138 176.300 -0.022 0.000 1.191 19 M CA -0.266 54.945 55.300 -0.150 0.000 1.143 19 M CB 0.133 32.674 32.600 -0.098 0.000 1.242 19 M HN 0.182 nan 8.290 nan 0.000 0.543 20 L N 0.292 121.426 121.223 -0.148 0.000 2.473 20 L HA 0.131 4.472 4.340 0.002 0.000 0.268 20 L C 1.160 178.095 176.870 0.109 0.000 1.215 20 L CA -0.022 54.827 54.840 0.016 0.000 0.823 20 L CB 0.545 42.479 42.059 -0.207 0.000 1.099 20 L HN 0.464 nan 8.230 nan 0.000 0.483 21 S N -0.108 115.679 115.700 0.146 0.000 2.537 21 S HA -0.012 4.459 4.470 0.002 0.000 0.286 21 S C 1.269 175.958 174.600 0.149 0.000 1.299 21 S CA -0.195 58.083 58.200 0.129 0.000 1.067 21 S CB 0.651 63.903 63.200 0.087 0.000 0.864 21 S HN 0.756 nan 8.310 nan 0.000 0.494 22 T N 2.324 116.941 114.554 0.106 0.000 3.113 22 T HA -0.003 4.348 4.350 0.002 0.000 0.263 22 T C 1.190 175.927 174.700 0.062 0.000 1.143 22 T CA 1.079 63.237 62.100 0.097 0.000 1.090 22 T CB -0.615 68.290 68.868 0.061 0.000 0.922 22 T HN 0.745 nan 8.240 nan 0.000 0.521 23 N N 0.435 119.165 118.700 0.050 0.000 2.409 23 N HA 0.227 4.968 4.740 0.002 0.000 0.179 23 N C 1.455 176.961 175.510 -0.005 0.000 1.032 23 N CA 0.471 53.532 53.050 0.018 0.000 0.898 23 N CB -0.025 38.472 38.487 0.016 0.000 0.971 23 N HN 0.350 nan 8.380 nan 0.000 0.441 24 L N -1.358 119.869 121.223 0.007 0.000 2.500 24 L HA 0.163 4.504 4.340 0.002 0.000 0.219 24 L C -0.363 176.315 176.870 -0.320 0.000 1.057 24 L CA 0.343 55.114 54.840 -0.116 0.000 0.854 24 L CB 0.414 42.447 42.059 -0.042 0.000 1.078 24 L HN 0.110 nan 8.230 nan 0.000 0.480 25 Y N -0.171 120.184 120.300 0.090 0.000 2.787 25 Y HA 0.289 4.840 4.550 0.002 0.000 0.352 25 Y C -1.877 174.071 175.900 0.080 0.000 1.027 25 Y CA -1.856 56.325 58.100 0.135 0.000 1.219 25 Y CB 0.625 39.250 38.460 0.275 0.000 1.110 25 Y HN -0.087 nan 8.280 nan 0.000 0.614 26 P HA -0.095 nan 4.420 nan 0.000 0.220 26 P C -0.265 177.046 177.300 0.019 0.000 1.148 26 P CA 1.428 64.543 63.100 0.024 0.000 0.803 26 P CB 0.292 31.958 31.700 -0.057 0.000 0.782 27 N N -1.896 116.794 118.700 -0.017 0.000 2.761 27 N HA 0.169 4.910 4.740 0.002 0.000 0.317 27 N C -0.432 175.017 175.510 -0.102 0.000 1.546 27 N CA -0.253 52.756 53.050 -0.068 0.000 1.015 27 N CB -0.330 38.062 38.487 -0.160 0.000 1.343 27 N HN 0.164 nan 8.380 nan 0.000 0.504 28 W N -0.107 121.260 121.300 0.113 0.000 2.966 28 W HA 0.280 4.941 4.660 0.002 0.000 0.406 28 W C 1.105 177.648 176.519 0.040 0.000 1.027 28 W CA -0.702 56.707 57.345 0.108 0.000 1.930 28 W CB 0.808 30.262 29.460 -0.010 0.000 1.144 28 W HN 0.303 nan 8.180 nan 0.000 0.626 29 G N 1.440 110.392 108.800 0.253 0.000 2.258 29 G HA2 -0.441 3.520 3.960 0.002 0.000 0.274 29 G HA3 -0.441 3.520 3.960 0.002 0.000 0.274 29 G C 0.835 175.644 174.900 -0.152 0.000 1.021 29 G CA 0.902 46.013 45.100 0.019 0.000 0.798 29 G HN 0.343 nan 8.290 nan 0.000 0.507 30 Q N -0.588 119.188 119.800 -0.040 0.000 2.077 30 Q HA -0.072 4.269 4.340 0.002 0.000 0.206 30 Q C 2.838 178.790 176.000 -0.080 0.000 0.989 30 Q CA 2.503 58.262 55.803 -0.072 0.000 0.853 30 Q CB -0.529 28.199 28.738 -0.016 0.000 0.907 30 Q HN 0.554 nan 8.270 nan 0.000 0.418 31 T N 0.319 114.845 114.554 -0.046 0.000 2.708 31 T HA -0.203 4.148 4.350 0.002 0.000 0.266 31 T C 1.681 176.347 174.700 -0.057 0.000 1.037 31 T CA 1.514 63.592 62.100 -0.037 0.000 1.146 31 T CB -0.253 68.607 68.868 -0.014 0.000 0.865 31 T HN 0.420 nan 8.240 nan 0.000 0.435 32 E N 0.772 120.924 120.200 -0.078 0.000 2.077 32 E HA -0.132 4.219 4.350 0.002 0.000 0.193 32 E C 2.364 178.873 176.600 -0.152 0.000 0.989 32 E CA 0.940 57.286 56.400 -0.090 0.000 0.800 32 E CB 0.027 29.685 29.700 -0.070 0.000 0.746 32 E HN 0.343 nan 8.360 nan 0.000 0.452 33 R N -0.185 120.151 120.500 -0.273 0.000 2.189 33 R HA -0.036 4.305 4.340 0.002 0.000 0.223 33 R C 2.282 178.539 176.300 -0.071 0.000 1.092 33 R CA 0.697 56.651 56.100 -0.243 0.000 0.989 33 R CB -0.138 29.940 30.300 -0.370 0.000 0.876 33 R HN 0.173 nan 8.270 nan 0.000 0.457 34 A N 1.431 124.209 122.820 -0.071 0.000 1.933 34 A HA -0.188 4.133 4.320 0.002 0.000 0.218 34 A C 1.435 179.012 177.584 -0.011 0.000 1.175 34 A CA 1.690 53.706 52.037 -0.036 0.000 0.628 34 A CB -0.215 18.763 19.000 -0.036 0.000 0.814 34 A HN 0.129 nan 8.150 nan 0.000 0.444 35 D N -0.052 120.343 120.400 -0.009 0.000 2.123 35 D HA -0.044 4.597 4.640 0.002 0.000 0.200 35 D C 2.018 178.348 176.300 0.050 0.000 0.976 35 D CA 0.845 54.853 54.000 0.013 0.000 0.831 35 D CB -0.315 40.492 40.800 0.011 0.000 0.974 35 D HN 0.430 nan 8.370 nan 0.000 0.469 36 L N 0.430 121.699 121.223 0.077 0.000 2.017 36 L HA -0.123 4.218 4.340 0.002 0.000 0.208 36 L C 2.510 179.555 176.870 0.292 0.000 1.073 36 L CA 0.829 55.789 54.840 0.199 0.000 0.745 36 L CB -0.353 41.820 42.059 0.190 0.000 0.894 36 L HN 0.021 nan 8.230 nan 0.000 0.432 37 I N -0.061 120.642 120.570 0.221 0.000 2.179 37 I HA -0.197 3.974 4.170 0.002 0.000 0.242 37 I C 2.643 178.723 176.117 -0.063 0.000 1.088 37 I CA 1.425 62.754 61.300 0.048 0.000 1.357 37 I CB -0.890 37.143 38.000 0.055 0.000 1.051 37 I HN 0.279 nan 8.210 nan 0.000 0.409 38 G N 0.400 109.191 108.800 -0.015 0.000 2.462 38 G HA2 -0.211 3.750 3.960 0.002 0.000 0.220 38 G HA3 -0.211 3.750 3.960 0.002 0.000 0.220 38 G C 1.558 176.439 174.900 -0.032 0.000 1.121 38 G CA 0.893 45.977 45.100 -0.028 0.000 0.758 38 G HN 0.523 nan 8.290 nan 0.000 0.559 39 A N -0.394 122.425 122.820 -0.003 0.000 2.348 39 A HA 0.766 5.087 4.320 0.002 0.000 0.224 39 A C 1.396 178.983 177.584 0.004 0.000 1.227 39 A CA 0.797 52.838 52.037 0.006 0.000 0.885 39 A CB 0.008 19.032 19.000 0.040 0.000 0.933 39 A HN 0.702 nan 8.150 nan 0.000 0.506 40 A N 0.308 123.106 122.820 -0.037 0.000 2.462 40 A HA 0.337 4.658 4.320 0.002 0.000 0.243 40 A C 0.605 178.106 177.584 -0.138 0.000 1.076 40 A CA 0.110 52.115 52.037 -0.053 0.000 0.773 40 A CB 0.182 19.018 19.000 -0.273 0.000 1.010 40 A HN 0.272 nan 8.150 nan 0.000 0.493 41 D N 0.356 120.754 120.400 -0.004 0.000 2.149 41 D HA -0.145 4.496 4.640 0.002 0.000 0.201 41 D C 1.612 177.890 176.300 -0.036 0.000 0.972 41 D CA 2.191 56.188 54.000 -0.005 0.000 0.835 41 D CB -0.322 40.516 40.800 0.064 0.000 0.966 41 D HN 0.854 nan 8.370 nan 0.000 0.476 42 Y N 0.304 120.586 120.300 -0.030 0.000 2.333 42 Y HA -0.037 4.514 4.550 0.002 0.000 0.290 42 Y C 1.871 177.745 175.900 -0.044 0.000 1.144 42 Y CA 0.719 58.791 58.100 -0.047 0.000 1.228 42 Y CB -0.622 37.786 38.460 -0.087 0.000 0.985 42 Y HN -0.032 nan 8.280 nan 0.000 0.542 43 I N 0.389 120.445 120.570 -0.857 0.000 3.793 43 I HA 0.059 4.230 4.170 0.002 0.000 0.315 43 I C 0.331 176.384 176.117 -0.106 0.000 1.275 43 I CA 0.014 60.985 61.300 -0.548 0.000 1.214 43 I CB -0.185 37.352 38.000 -0.772 0.000 1.018 43 I HN 0.132 nan 8.210 nan 0.000 0.439 44 K N 1.007 121.365 120.400 -0.070 0.000 2.098 44 K HA 0.241 4.562 4.320 0.002 0.000 0.244 44 K C 0.386 177.030 176.600 0.073 0.000 1.014 44 K CA -0.598 55.705 56.287 0.027 0.000 0.917 44 K CB 0.366 32.839 32.500 -0.044 0.000 1.072 44 K HN 0.049 nan 8.250 nan 0.000 0.477 45 N N 0.880 119.608 118.700 0.048 0.000 2.741 45 N HA -0.167 4.575 4.740 0.002 0.000 0.250 45 N C -0.822 174.764 175.510 0.126 0.000 1.115 45 N CA 1.032 54.114 53.050 0.053 0.000 0.724 45 N CB -0.754 37.752 38.487 0.031 0.000 1.090 45 N HN 0.525 nan 8.380 nan 0.000 0.558 46 Q N -0.054 119.891 119.800 0.243 0.000 2.195 46 Q HA 0.334 4.675 4.340 0.002 0.000 0.250 46 Q C 0.986 177.174 176.000 0.314 0.000 0.988 46 Q CA -0.442 55.494 55.803 0.222 0.000 0.911 46 Q CB 1.040 29.854 28.738 0.127 0.000 1.258 46 Q HN 0.002 nan 8.270 nan 0.000 0.475 47 D N -0.539 120.019 120.400 0.264 0.000 2.259 47 D HA 0.105 4.746 4.640 0.002 0.000 0.216 47 D C 0.065 176.553 176.300 0.314 0.000 0.961 47 D CA 0.854 55.089 54.000 0.392 0.000 0.878 47 D CB 0.955 41.983 40.800 0.380 0.000 1.009 47 D HN 0.129 nan 8.370 nan 0.000 0.490 48 V N 0.985 120.980 119.914 0.135 0.000 2.888 48 V HA 0.397 4.518 4.120 0.002 0.000 0.309 48 V C -0.498 175.533 176.094 -0.105 0.000 1.114 48 V CA -0.856 61.458 62.300 0.023 0.000 0.940 48 V CB 3.008 34.861 31.823 0.050 0.000 1.021 48 V HN -0.261 nan 8.190 nan 0.000 0.426 49 V N 4.904 124.687 119.914 -0.218 0.000 2.531 49 V HA 0.541 4.662 4.120 0.002 0.000 0.301 49 V C -0.455 175.563 176.094 -0.127 0.000 1.034 49 V CA -0.407 61.759 62.300 -0.224 0.000 0.865 49 V CB 1.942 33.501 31.823 -0.440 0.000 0.995 49 V HN 0.708 nan 8.190 nan 0.000 0.424 50 I N 5.658 126.195 120.570 -0.056 0.000 2.336 50 I HA 0.459 4.630 4.170 0.002 0.000 0.292 50 I C -0.585 175.515 176.117 -0.027 0.000 0.991 50 I CA -0.321 60.965 61.300 -0.023 0.000 1.227 50 I CB 1.350 39.359 38.000 0.015 0.000 1.366 50 I HN 0.350 nan 8.210 nan 0.000 0.466 51 L N 6.776 127.970 121.223 -0.048 0.000 2.346 51 L HA 0.515 4.856 4.340 0.002 0.000 0.276 51 L C -0.471 176.322 176.870 -0.129 0.000 1.006 51 L CA -0.501 54.290 54.840 -0.082 0.000 0.817 51 L CB 1.636 43.638 42.059 -0.096 0.000 1.272 51 L HN 0.616 nan 8.230 nan 0.000 0.421 52 N N 1.373 119.948 118.700 -0.208 0.000 2.292 52 N HA 0.305 5.046 4.740 0.002 0.000 0.303 52 N C -0.798 174.452 175.510 -0.434 0.000 1.140 52 N CA -0.800 52.052 53.050 -0.329 0.000 0.788 52 N CB 1.642 39.845 38.487 -0.473 0.000 1.361 52 N HN 0.596 nan 8.380 nan 0.000 0.489 53 E N -0.581 119.246 120.200 -0.622 0.000 2.476 53 E HA -0.161 4.190 4.350 0.002 0.000 0.251 53 E C -0.277 175.901 176.600 -0.703 0.000 1.130 53 E CA 0.160 56.004 56.400 -0.928 0.000 0.736 53 E CB -1.358 28.125 29.700 -0.362 0.000 1.298 53 E HN 0.413 nan 8.360 nan 0.000 0.400 54 V N -2.116 117.461 119.914 -0.561 0.000 2.135 54 V HA 0.209 4.330 4.120 0.002 0.000 0.287 54 V C 1.228 177.202 176.094 -0.201 0.000 1.607 54 V CA -0.047 62.087 62.300 -0.277 0.000 1.585 54 V CB -1.122 30.600 31.823 -0.168 0.000 1.470 54 V HN 0.193 nan 8.190 nan 0.000 0.513 55 F N 0.520 120.462 119.950 -0.014 0.000 2.098 55 F HA 0.057 4.585 4.527 0.002 0.000 0.294 55 F C 1.681 177.485 175.800 0.005 0.000 1.107 55 F CA 0.790 58.793 58.000 0.004 0.000 1.234 55 F CB 0.015 39.017 39.000 0.004 0.000 1.002 55 F HN 0.446 nan 8.300 nan 0.000 0.472 56 D N 0.773 121.289 120.400 0.194 0.000 2.451 56 D HA -0.053 4.588 4.640 0.002 0.000 0.254 56 D C 0.858 177.201 176.300 0.073 0.000 1.204 56 D CA 0.160 54.226 54.000 0.110 0.000 0.896 56 D CB 0.377 41.218 40.800 0.069 0.000 1.136 56 D HN -0.016 nan 8.370 nan 0.000 0.499 57 N N 1.807 120.549 118.700 0.070 0.000 2.084 57 N HA -0.182 4.559 4.740 0.002 0.000 0.190 57 N C 1.621 177.149 175.510 0.030 0.000 1.030 57 N CA 0.832 53.913 53.050 0.052 0.000 0.849 57 N CB -0.443 38.075 38.487 0.052 0.000 1.012 57 N HN 0.378 nan 8.380 nan 0.000 0.423 58 S N 0.168 115.884 115.700 0.026 0.000 2.355 58 S HA 0.008 4.479 4.470 0.002 0.000 0.222 58 S C 1.932 176.536 174.600 0.006 0.000 1.031 58 S CA 1.280 59.489 58.200 0.014 0.000 0.993 58 S CB -0.338 62.870 63.200 0.014 0.000 0.859 58 S HN 0.395 nan 8.310 nan 0.000 0.453 59 A N 1.131 123.955 122.820 0.005 0.000 1.930 59 A HA -0.015 4.306 4.320 0.002 0.000 0.217 59 A C 2.409 179.982 177.584 -0.017 0.000 1.175 59 A CA 2.005 54.037 52.037 -0.009 0.000 0.627 59 A CB -1.066 17.925 19.000 -0.015 0.000 0.815 59 A HN 0.776 nan 8.150 nan 0.000 0.443 60 S N 0.326 116.019 115.700 -0.012 0.000 2.368 60 S HA -0.183 4.288 4.470 0.002 0.000 0.224 60 S C 1.427 176.016 174.600 -0.019 0.000 1.029 60 S CA 1.454 59.640 58.200 -0.023 0.000 0.988 60 S CB -0.549 62.640 63.200 -0.018 0.000 0.838 60 S HN 0.467 nan 8.310 nan 0.000 0.462 61 D N 1.488 121.883 120.400 -0.008 0.000 2.178 61 D HA -0.035 4.606 4.640 0.002 0.000 0.202 61 D C 2.087 178.379 176.300 -0.013 0.000 0.974 61 D CA 0.930 54.924 54.000 -0.010 0.000 0.841 61 D CB -0.351 40.447 40.800 -0.003 0.000 0.953 61 D HN 0.515 nan 8.370 nan 0.000 0.478 62 R N 0.113 120.606 120.500 -0.012 0.000 2.075 62 R HA -0.105 4.236 4.340 0.002 0.000 0.232 62 R C 2.196 178.487 176.300 -0.016 0.000 1.126 62 R CA 0.736 56.829 56.100 -0.013 0.000 0.963 62 R CB -0.335 29.958 30.300 -0.012 0.000 0.858 62 R HN 0.112 nan 8.270 nan 0.000 0.435 63 L N 1.058 122.268 121.223 -0.021 0.000 2.017 63 L HA -0.116 4.225 4.340 0.002 0.000 0.208 63 L C 1.944 178.802 176.870 -0.020 0.000 1.073 63 L CA 1.688 56.514 54.840 -0.024 0.000 0.745 63 L CB -0.490 41.547 42.059 -0.037 0.000 0.894 63 L HN 0.253 nan 8.230 nan 0.000 0.432 64 L N -0.556 120.654 121.223 -0.022 0.000 2.079 64 L HA -0.148 4.193 4.340 0.002 0.000 0.210 64 L C 2.518 179.383 176.870 -0.010 0.000 1.081 64 L CA 1.306 56.136 54.840 -0.018 0.000 0.752 64 L CB -1.393 40.651 42.059 -0.025 0.000 0.896 64 L HN 0.491 nan 8.230 nan 0.000 0.433 65 G N -0.308 108.484 108.800 -0.014 0.000 2.408 65 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 65 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 65 G C 1.369 176.261 174.900 -0.012 0.000 1.150 65 G CA 0.530 45.622 45.100 -0.014 0.000 0.776 65 G HN 0.328 nan 8.290 nan 0.000 0.542 66 N N 0.380 119.074 118.700 -0.010 0.000 2.309 66 N HA 0.016 4.757 4.740 0.002 0.000 0.182 66 N C 1.958 177.466 175.510 -0.003 0.000 1.018 66 N CA 0.497 53.541 53.050 -0.010 0.000 0.876 66 N CB -0.070 38.411 38.487 -0.009 0.000 0.972 66 N HN 0.307 nan 8.380 nan 0.000 0.434 67 L N 0.193 121.427 121.223 0.019 0.000 2.567 67 L HA 0.106 4.447 4.340 0.002 0.000 0.225 67 L C 2.063 178.974 176.870 0.069 0.000 1.119 67 L CA 0.074 54.962 54.840 0.080 0.000 0.871 67 L CB 0.008 42.141 42.059 0.123 0.000 1.036 67 L HN -0.059 nan 8.230 nan 0.000 0.459 68 K N 1.508 121.916 120.400 0.014 0.000 2.032 68 K HA -0.249 4.072 4.320 0.002 0.000 0.209 68 K C 2.060 178.629 176.600 -0.052 0.000 1.048 68 K CA 1.633 57.914 56.287 -0.010 0.000 0.927 68 K CB -0.031 32.456 32.500 -0.022 0.000 0.712 68 K HN -0.086 nan 8.250 nan 0.000 0.441 69 K N 1.032 121.387 120.400 -0.075 0.000 2.020 69 K HA -0.196 4.125 4.320 0.002 0.000 0.212 69 K C 2.081 178.567 176.600 -0.191 0.000 1.050 69 K CA 2.329 58.548 56.287 -0.114 0.000 0.929 69 K CB -0.378 32.060 32.500 -0.104 0.000 0.714 69 K HN 0.420 nan 8.250 nan 0.000 0.443 70 E N -1.786 118.243 120.200 -0.283 0.000 2.170 70 E HA -0.081 4.270 4.350 0.002 0.000 0.191 70 E C -0.238 175.945 176.600 -0.696 0.000 0.981 70 E CA 0.470 56.539 56.400 -0.551 0.000 0.830 70 E CB 0.193 29.430 29.700 -0.773 0.000 0.775 70 E HN 0.349 nan 8.360 nan 0.000 0.470 71 Y N 0.438 120.678 120.300 -0.100 0.000 2.638 71 Y HA 0.287 4.837 4.550 0.001 0.000 0.367 71 Y C -1.973 173.879 175.900 -0.080 0.000 1.001 71 Y CA -2.481 55.564 58.100 -0.092 0.000 1.133 71 Y CB 1.205 39.622 38.460 -0.072 0.000 1.199 71 Y HN 0.117 nan 8.280 nan 0.000 0.642 72 P HA -0.132 nan 4.420 nan 0.000 0.222 72 P C -0.403 176.894 177.300 -0.006 0.000 1.147 72 P CA 1.031 64.119 63.100 -0.020 0.000 0.790 72 P CB 0.481 32.146 31.700 -0.058 0.000 0.780 73 N N 1.651 120.360 118.700 0.015 0.000 2.420 73 N HA 0.169 4.910 4.740 0.002 0.000 0.249 73 N C 0.069 175.583 175.510 0.008 0.000 1.033 73 N CA 0.131 53.189 53.050 0.012 0.000 0.944 73 N CB 0.987 39.497 38.487 0.038 0.000 1.113 73 N HN 0.327 nan 8.380 nan 0.000 0.502 74 Q N 0.168 119.950 119.800 -0.030 0.000 2.421 74 Q HA 0.396 4.737 4.340 0.002 0.000 0.280 74 Q C -0.122 175.807 176.000 -0.118 0.000 1.085 74 Q CA -0.953 54.818 55.803 -0.054 0.000 0.807 74 Q CB 2.171 30.881 28.738 -0.047 0.000 1.405 74 Q HN 0.555 nan 8.270 nan 0.000 0.419 75 T N -1.968 112.505 114.554 -0.135 0.000 2.912 75 T HA 0.782 5.133 4.350 0.002 0.000 0.280 75 T C 0.248 174.775 174.700 -0.288 0.000 0.989 75 T CA -0.522 61.407 62.100 -0.286 0.000 0.995 75 T CB 1.255 70.019 68.868 -0.173 0.000 1.077 75 T HN 0.647 nan 8.240 nan 0.000 0.531 76 A N 0.914 123.413 122.820 -0.535 0.000 2.267 76 A HA 0.615 4.936 4.320 0.002 0.000 0.271 76 A C 0.178 177.807 177.584 0.076 0.000 1.131 76 A CA -0.797 51.087 52.037 -0.256 0.000 0.818 76 A CB 0.033 18.813 19.000 -0.365 0.000 1.118 76 A HN 0.840 nan 8.150 nan 0.000 0.501 77 V N 1.227 121.241 119.914 0.167 0.000 2.461 77 V HA 0.168 4.289 4.120 0.002 0.000 0.275 77 V C 0.375 176.672 176.094 0.339 0.000 1.047 77 V CA -0.405 62.020 62.300 0.208 0.000 0.955 77 V CB 0.747 32.635 31.823 0.108 0.000 0.988 77 V HN 0.775 nan 8.190 nan 0.000 0.471 78 L N 5.802 127.193 121.223 0.281 0.000 2.653 78 L HA 0.286 4.627 4.340 0.002 0.000 0.288 78 L C 1.301 178.229 176.870 0.096 0.000 1.243 78 L CA 1.867 56.765 54.840 0.095 0.000 0.906 78 L CB -0.246 41.797 42.059 -0.026 0.000 1.154 78 L HN 1.049 nan 8.230 nan 0.000 0.498 79 G N 3.540 112.383 108.800 0.072 0.000 2.166 79 G HA2 -0.395 3.566 3.960 0.002 0.000 0.260 79 G HA3 -0.395 3.566 3.960 0.002 0.000 0.260 79 G C 1.221 176.291 174.900 0.284 0.000 0.986 79 G CA 0.784 46.024 45.100 0.234 0.000 0.683 79 G HN 0.849 nan 8.290 nan 0.000 0.527 80 R N 0.283 120.948 120.500 0.276 0.000 2.189 80 R HA 0.359 4.700 4.340 0.002 0.000 0.203 80 R C 1.202 177.655 176.300 0.255 0.000 1.012 80 R CA 1.518 57.753 56.100 0.225 0.000 1.015 80 R CB 0.157 30.567 30.300 0.182 0.000 0.938 80 R HN 0.824 nan 8.270 nan 0.000 0.472 81 S N -1.693 114.195 115.700 0.313 0.000 2.643 81 S HA 0.290 4.761 4.470 0.002 0.000 0.270 81 S C -0.506 174.165 174.600 0.118 0.000 1.166 81 S CA -0.475 57.875 58.200 0.249 0.000 0.815 81 S CB 1.743 65.052 63.200 0.182 0.000 1.139 81 S HN 0.071 nan 8.310 nan 0.000 0.472 82 S N -0.881 114.829 115.700 0.017 0.000 2.941 82 S HA 0.574 5.045 4.470 0.002 0.000 0.248 82 S C 0.540 175.137 174.600 -0.005 0.000 0.962 82 S CA -0.293 57.804 58.200 -0.171 0.000 1.092 82 S CB -0.065 62.774 63.200 -0.602 0.000 1.113 82 S HN 1.286 nan 8.310 nan 0.000 0.512 83 G N 1.916 110.765 108.800 0.083 0.000 2.574 83 G HA2 0.448 4.409 3.960 0.002 0.000 0.248 83 G HA3 0.448 4.409 3.960 0.002 0.000 0.248 83 G C 0.941 175.876 174.900 0.059 0.000 1.422 83 G CA -0.045 45.085 45.100 0.050 0.000 1.051 83 G HN 0.685 nan 8.290 nan 0.000 0.560 84 S N -0.200 115.514 115.700 0.023 0.000 2.595 84 S HA -0.090 4.381 4.470 0.002 0.000 0.235 84 S C 1.660 176.246 174.600 -0.024 0.000 0.974 84 S CA 1.485 59.693 58.200 0.014 0.000 0.942 84 S CB -0.179 63.022 63.200 0.002 0.000 0.766 84 S HN 0.685 nan 8.310 nan 0.000 0.536 85 E N 0.187 120.336 120.200 -0.085 0.000 2.418 85 E HA -0.076 4.276 4.350 0.002 0.000 0.197 85 E C -0.470 175.885 176.600 -0.408 0.000 1.026 85 E CA 0.142 56.387 56.400 -0.258 0.000 0.862 85 E CB -0.337 29.154 29.700 -0.348 0.000 0.799 85 E HN 0.809 nan 8.360 nan 0.000 0.518 86 W N 1.033 122.310 121.300 -0.038 0.000 2.587 86 W HA 0.295 4.957 4.660 0.004 0.000 0.324 86 W C 0.703 177.210 176.519 -0.021 0.000 1.040 86 W CA -0.965 56.358 57.345 -0.038 0.000 1.222 86 W CB 1.606 31.013 29.460 -0.088 0.000 1.381 86 W HN -0.232 nan 8.180 nan 0.000 0.483 87 D N 1.537 122.104 120.400 0.279 0.000 2.183 87 D HA -0.039 4.602 4.640 0.002 0.000 0.203 87 D C 0.146 176.539 176.300 0.154 0.000 0.969 87 D CA 1.413 55.519 54.000 0.177 0.000 0.842 87 D CB 0.463 41.369 40.800 0.176 0.000 0.957 87 D HN 0.289 nan 8.370 nan 0.000 0.484 88 K N -0.685 119.820 120.400 0.175 0.000 2.542 88 K HA 0.317 4.638 4.320 0.002 0.000 0.259 88 K C -1.281 175.289 176.600 -0.050 0.000 0.932 88 K CA -0.406 55.922 56.287 0.069 0.000 0.820 88 K CB 2.662 35.215 32.500 0.088 0.000 1.345 88 K HN -0.292 nan 8.250 nan 0.000 0.432 89 T N 3.435 117.892 114.554 -0.160 0.000 2.842 89 T HA 0.428 4.779 4.350 0.002 0.000 0.308 89 T C -0.382 174.131 174.700 -0.311 0.000 1.041 89 T CA -0.554 61.324 62.100 -0.370 0.000 0.964 89 T CB 0.139 68.723 68.868 -0.473 0.000 0.972 89 T HN 0.245 nan 8.240 nan 0.000 0.460 90 L N 2.178 123.175 121.223 -0.377 0.000 2.332 90 L HA 0.867 5.208 4.340 0.002 0.000 0.269 90 L C 1.127 177.575 176.870 -0.704 0.000 1.016 90 L CA -0.810 53.779 54.840 -0.418 0.000 0.809 90 L CB 1.148 43.038 42.059 -0.282 0.000 1.280 90 L HN 0.841 nan 8.230 nan 0.000 0.447 91 G N 0.849 109.201 108.800 -0.747 0.000 2.632 91 G HA2 -0.299 3.662 3.960 0.002 0.000 0.224 91 G HA3 -0.299 3.662 3.960 0.002 0.000 0.224 91 G C -0.078 174.620 174.900 -0.337 0.000 1.341 91 G CA 0.127 44.775 45.100 -0.755 0.000 0.880 91 G HN 0.873 nan 8.290 nan 0.000 0.566 92 N N 0.097 118.649 118.700 -0.245 0.000 2.652 92 N HA 0.147 4.888 4.740 0.002 0.000 0.259 92 N C 0.322 175.770 175.510 -0.104 0.000 1.240 92 N CA -0.250 52.725 53.050 -0.124 0.000 0.951 92 N CB -0.256 38.186 38.487 -0.074 0.000 1.281 92 N HN 0.542 nan 8.380 nan 0.000 0.507 93 Y N 1.069 121.239 120.300 -0.218 0.000 2.610 93 Y HA 0.018 4.570 4.550 0.003 0.000 0.332 93 Y C -0.139 175.689 175.900 -0.121 0.000 1.201 93 Y CA 0.467 58.454 58.100 -0.188 0.000 1.465 93 Y CB 0.734 39.063 38.460 -0.218 0.000 1.283 93 Y HN -0.028 nan 8.280 nan 0.000 0.563 94 S N 3.116 118.271 115.700 -0.909 0.000 2.571 94 S HA 0.309 4.780 4.470 0.002 0.000 0.284 94 S C 0.234 174.341 174.600 -0.822 0.000 1.128 94 S CA -0.201 57.627 58.200 -0.620 0.000 0.970 94 S CB 0.860 63.866 63.200 -0.323 0.000 1.039 94 S HN 0.839 nan 8.310 nan 0.000 0.485 95 S N 2.583 118.017 115.700 -0.442 0.000 2.562 95 S HA 0.005 4.476 4.470 0.002 0.000 0.221 95 S C 1.283 175.802 174.600 -0.136 0.000 0.975 95 S CA 0.677 58.745 58.200 -0.220 0.000 0.918 95 S CB -0.283 62.927 63.200 0.017 0.000 0.772 95 S HN 0.887 nan 8.310 nan 0.000 0.531 96 S N 1.330 116.941 115.700 -0.147 0.000 2.540 96 S HA 0.139 4.610 4.470 0.002 0.000 0.218 96 S C 0.784 175.327 174.600 -0.094 0.000 0.977 96 S CA -0.029 58.116 58.200 -0.091 0.000 0.918 96 S CB -0.812 62.346 63.200 -0.069 0.000 0.806 96 S HN 0.639 nan 8.310 nan 0.000 0.496 97 T N 0.647 115.121 114.554 -0.134 0.000 2.932 97 T HA 0.273 4.625 4.350 0.002 0.000 0.312 97 T C -1.741 172.918 174.700 -0.068 0.000 1.071 97 T CA -0.870 61.166 62.100 -0.107 0.000 1.128 97 T CB 0.323 69.111 68.868 -0.134 0.000 0.984 97 T HN -0.026 nan 8.240 nan 0.000 0.549 98 P HA 0.135 nan 4.420 nan 0.000 0.223 98 P C 0.186 177.467 177.300 -0.033 0.000 1.151 98 P CA 0.915 63.991 63.100 -0.039 0.000 0.787 98 P CB 0.226 31.902 31.700 -0.041 0.000 0.788 99 E N -0.630 119.546 120.200 -0.040 0.000 2.429 99 E HA 0.294 4.645 4.350 0.002 0.000 0.276 99 E C -1.344 175.277 176.600 0.034 0.000 0.953 99 E CA -1.015 55.375 56.400 -0.016 0.000 0.787 99 E CB 0.965 30.599 29.700 -0.110 0.000 1.307 99 E HN -0.151 nan 8.360 nan 0.000 0.458 100 D N 0.007 120.489 120.400 0.136 0.000 2.466 100 D HA 0.372 5.013 4.640 0.002 0.000 0.262 100 D C 1.070 177.539 176.300 0.282 0.000 1.177 100 D CA -0.325 53.778 54.000 0.171 0.000 1.035 100 D CB 0.569 41.478 40.800 0.182 0.000 1.105 100 D HN 0.475 nan 8.370 nan 0.000 0.551 101 G N -2.047 106.871 108.800 0.197 0.000 2.598 101 G HA2 0.242 4.203 3.960 0.002 0.000 0.215 101 G HA3 0.242 4.203 3.960 0.002 0.000 0.215 101 G C 1.251 176.252 174.900 0.167 0.000 1.131 101 G CA 0.079 45.296 45.100 0.196 0.000 0.785 101 G HN 1.208 nan 8.290 nan 0.000 0.539 102 G N -1.318 107.500 108.800 0.030 0.000 2.187 102 G HA2 -0.224 3.737 3.960 0.002 0.000 0.261 102 G HA3 -0.224 3.737 3.960 0.002 0.000 0.261 102 G C 0.116 174.852 174.900 -0.273 0.000 1.000 102 G CA 0.449 45.293 45.100 -0.427 0.000 0.718 102 G HN 0.805 nan 8.290 nan 0.000 0.519 103 V N -0.049 119.818 119.914 -0.077 0.000 2.513 103 V HA 0.911 5.033 4.120 0.002 0.000 0.299 103 V C 0.400 176.516 176.094 0.038 0.000 1.035 103 V CA -0.034 62.249 62.300 -0.028 0.000 0.889 103 V CB 1.627 33.465 31.823 0.025 0.000 0.988 103 V HN 1.391 nan 8.190 nan 0.000 0.440 104 A N 5.203 128.035 122.820 0.020 0.000 2.587 104 A HA 0.929 5.250 4.320 0.002 0.000 0.293 104 A C -1.391 176.205 177.584 0.020 0.000 1.087 104 A CA -0.511 51.555 52.037 0.049 0.000 0.692 104 A CB 1.601 20.608 19.000 0.010 0.000 1.291 104 A HN 0.687 nan 8.150 nan 0.000 0.407 105 I N 1.358 121.943 120.570 0.025 0.000 2.498 105 I HA 0.580 4.751 4.170 0.002 0.000 0.290 105 I C -0.496 175.601 176.117 -0.032 0.000 1.032 105 I CA -1.057 60.240 61.300 -0.005 0.000 1.073 105 I CB 2.151 40.166 38.000 0.024 0.000 1.251 105 I HN 0.654 nan 8.210 nan 0.000 0.426 106 V N 2.015 121.885 119.914 -0.073 0.000 2.960 106 V HA 0.914 5.035 4.120 0.002 0.000 0.315 106 V C -0.546 175.517 176.094 -0.052 0.000 1.087 106 V CA -0.426 61.839 62.300 -0.059 0.000 0.982 106 V CB 1.891 33.666 31.823 -0.078 0.000 1.039 106 V HN 0.781 nan 8.190 nan 0.000 0.437 107 S N 0.938 116.685 115.700 0.078 0.000 2.565 107 S HA 0.454 4.925 4.470 0.002 0.000 0.269 107 S C 0.153 174.886 174.600 0.222 0.000 1.153 107 S CA -0.138 58.169 58.200 0.178 0.000 0.835 107 S CB 2.105 65.405 63.200 0.168 0.000 1.122 107 S HN 1.167 nan 8.310 nan 0.000 0.462 108 K N 0.630 121.132 120.400 0.171 0.000 2.426 108 K HA 0.179 4.500 4.320 0.002 0.000 0.193 108 K C -0.415 175.935 176.600 -0.418 0.000 1.028 108 K CA -0.158 56.005 56.287 -0.207 0.000 1.047 108 K CB 0.054 32.297 32.500 -0.429 0.000 0.821 108 K HN 0.479 nan 8.250 nan 0.000 0.513 109 W N 1.885 123.211 121.300 0.044 0.000 2.578 109 W HA 0.375 5.035 4.660 0.000 0.000 0.346 109 W C -2.486 174.042 176.519 0.016 0.000 1.075 109 W CA -2.975 54.379 57.345 0.015 0.000 1.233 109 W CB 0.535 29.997 29.460 0.005 0.000 1.358 109 W HN -0.249 nan 8.180 nan 0.000 0.574 110 P HA 0.009 nan 4.420 nan 0.000 0.264 110 P C -0.417 176.980 177.300 0.162 0.000 1.193 110 P CA 0.517 63.714 63.100 0.161 0.000 0.763 110 P CB 0.391 32.181 31.700 0.150 0.000 0.810 111 I N 2.579 123.213 120.570 0.107 0.000 2.304 111 I HA 0.209 4.380 4.170 0.002 0.000 0.291 111 I C 1.313 177.481 176.117 0.085 0.000 1.018 111 I CA -0.270 61.080 61.300 0.082 0.000 1.260 111 I CB 1.422 39.443 38.000 0.035 0.000 1.390 111 I HN 0.389 nan 8.210 nan 0.000 0.475 112 A N 5.221 128.106 122.820 0.108 0.000 2.016 112 A HA 0.037 4.358 4.320 0.002 0.000 0.217 112 A C 0.804 178.422 177.584 0.058 0.000 1.162 112 A CA 0.964 53.057 52.037 0.093 0.000 0.662 112 A CB 0.073 19.121 19.000 0.080 0.000 0.812 112 A HN 0.768 nan 8.150 nan 0.000 0.450 113 E N -0.652 119.587 120.200 0.065 0.000 2.335 113 E HA 0.475 4.826 4.350 0.002 0.000 0.280 113 E C -1.743 174.953 176.600 0.159 0.000 0.918 113 E CA -0.622 55.859 56.400 0.135 0.000 0.765 113 E CB 1.155 30.989 29.700 0.224 0.000 1.218 113 E HN 0.190 nan 8.360 nan 0.000 0.425 114 K N 4.120 124.650 120.400 0.217 0.000 2.463 114 K HA 0.550 4.871 4.320 0.002 0.000 0.255 114 K C -0.903 176.018 176.600 0.534 0.000 0.942 114 K CA -0.448 56.019 56.287 0.300 0.000 0.814 114 K CB 1.561 34.113 32.500 0.088 0.000 1.122 114 K HN 0.392 nan 8.250 nan 0.000 0.425 115 I N 2.942 123.868 120.570 0.592 0.000 2.582 115 I HA 0.173 4.344 4.170 0.002 0.000 0.292 115 I C -0.600 175.501 176.117 -0.027 0.000 1.066 115 I CA -0.908 60.610 61.300 0.363 0.000 1.053 115 I CB 2.364 40.585 38.000 0.368 0.000 1.241 115 I HN 0.591 nan 8.210 nan 0.000 0.421 116 Q N 5.840 125.275 119.800 -0.608 0.000 2.306 116 Q HA 0.562 4.903 4.340 0.002 0.000 0.265 116 Q C -1.856 173.691 176.000 -0.755 0.000 1.022 116 Q CA -0.802 54.402 55.803 -1.000 0.000 0.853 116 Q CB 2.847 30.444 28.738 -1.901 0.000 1.327 116 Q HN 0.651 nan 8.270 nan 0.000 0.449 117 Y N 1.509 121.178 120.300 -1.052 0.000 2.386 117 Y HA 0.485 5.036 4.550 0.001 0.000 0.334 117 Y C -1.666 173.682 175.900 -0.921 0.000 1.002 117 Y CA -0.991 56.450 58.100 -1.098 0.000 1.068 117 Y CB 1.931 39.215 38.460 -1.960 0.000 1.203 117 Y HN 0.589 nan 8.280 nan 0.000 0.443 118 V N 7.286 126.831 119.914 -0.614 0.000 2.394 118 V HA 0.275 4.396 4.120 0.002 0.000 0.282 118 V C -0.122 175.851 176.094 -0.201 0.000 1.031 118 V CA -0.698 61.366 62.300 -0.394 0.000 0.881 118 V CB 0.767 32.451 31.823 -0.233 0.000 0.982 118 V HN 0.681 nan 8.190 nan 0.000 0.451 119 F N 2.474 122.456 119.950 0.053 0.000 2.629 119 F HA 0.098 4.627 4.527 0.003 0.000 0.369 119 F C 1.718 177.540 175.800 0.035 0.000 1.125 119 F CA 0.225 58.300 58.000 0.125 0.000 1.330 119 F CB 0.672 39.736 39.000 0.106 0.000 1.071 119 F HN 0.645 nan 8.300 nan 0.000 0.595 120 A N 3.583 126.571 122.820 0.280 0.000 1.930 120 A HA -0.026 4.295 4.320 0.002 0.000 0.217 120 A C 0.620 178.258 177.584 0.090 0.000 1.175 120 A CA 1.164 53.276 52.037 0.125 0.000 0.627 120 A CB -0.113 18.954 19.000 0.112 0.000 0.815 120 A HN 0.764 nan 8.150 nan 0.000 0.443 121 K N -3.259 117.200 120.400 0.099 0.000 2.469 121 K HA 0.625 4.946 4.320 0.002 0.000 0.268 121 K C -0.366 176.260 176.600 0.042 0.000 1.027 121 K CA -0.374 55.942 56.287 0.049 0.000 0.893 121 K CB 1.968 34.479 32.500 0.017 0.000 1.460 121 K HN 0.298 nan 8.250 nan 0.000 0.449 122 G N -0.262 108.548 108.800 0.016 0.000 2.495 122 G HA2 0.325 4.286 3.960 0.002 0.000 0.294 122 G HA3 0.325 4.286 3.960 0.002 0.000 0.294 122 G C -1.246 173.650 174.900 -0.007 0.000 1.397 122 G CA -0.732 44.370 45.100 0.003 0.000 0.790 122 G HN 0.618 nan 8.290 nan 0.000 0.486 123 c N 0.566 119.159 118.600 -0.013 0.000 2.648 123 c HA 0.638 5.209 4.570 0.002 0.000 0.419 123 c C 1.197 175.283 174.090 -0.007 0.000 1.352 123 c CA 1.341 57.662 56.329 -0.012 0.000 1.816 123 c CB -0.652 41.849 42.510 -0.014 0.000 2.598 123 c HN 2.110 nan 8.230 nan 0.000 0.598 124 G N 5.714 114.510 108.800 -0.006 0.000 2.788 124 G HA2 -0.064 3.898 3.960 0.002 0.000 0.686 124 G HA3 -0.064 3.898 3.960 0.002 0.000 0.686 124 G C -1.440 173.456 174.900 -0.006 0.000 1.147 124 G CA -0.223 44.874 45.100 -0.006 0.000 0.755 124 G HN 0.444 nan 8.290 nan 0.000 0.634 125 P HA 0.112 nan 4.420 nan 0.000 0.236 125 P C -0.213 177.081 177.300 -0.010 0.000 1.177 125 P CA 0.821 63.917 63.100 -0.007 0.000 0.773 125 P CB 0.314 32.010 31.700 -0.007 0.000 0.878 126 D N 0.791 121.184 120.400 -0.013 0.000 2.185 126 D HA 0.111 4.752 4.640 0.002 0.000 0.247 126 D C -0.234 176.052 176.300 -0.023 0.000 1.027 126 D CA -0.360 53.628 54.000 -0.020 0.000 0.861 126 D CB 0.953 41.739 40.800 -0.023 0.000 1.202 126 D HN -0.101 nan 8.370 nan 0.000 0.453 127 N N 2.176 120.856 118.700 -0.033 0.000 2.439 127 N HA 0.090 4.831 4.740 0.002 0.000 0.243 127 N C -0.138 175.338 175.510 -0.057 0.000 1.088 127 N CA -0.067 52.959 53.050 -0.040 0.000 0.940 127 N CB 0.206 38.659 38.487 -0.057 0.000 1.180 127 N HN 0.357 nan 8.380 nan 0.000 0.505 128 L N 1.682 122.877 121.223 -0.047 0.000 2.857 128 L HA 0.286 4.627 4.340 0.002 0.000 0.249 128 L C 0.897 177.730 176.870 -0.062 0.000 1.172 128 L CA -0.097 54.709 54.840 -0.056 0.000 0.980 128 L CB 0.185 42.215 42.059 -0.047 0.000 1.299 128 L HN 0.517 nan 8.230 nan 0.000 0.535 129 S N -0.407 115.262 115.700 -0.051 0.000 2.927 129 S HA 0.100 4.571 4.470 0.002 0.000 0.246 129 S C 0.232 174.834 174.600 0.004 0.000 0.907 129 S CA -0.326 57.857 58.200 -0.027 0.000 1.326 129 S CB -0.021 63.157 63.200 -0.037 0.000 1.216 129 S HN 0.405 nan 8.310 nan 0.000 0.652 130 N N 2.227 120.898 118.700 -0.049 0.000 2.708 130 N HA -0.125 4.616 4.740 0.002 0.000 0.251 130 N C -0.723 174.759 175.510 -0.047 0.000 1.017 130 N CA 0.912 53.920 53.050 -0.071 0.000 0.742 130 N CB -0.585 37.850 38.487 -0.086 0.000 0.943 130 N HN 0.440 nan 8.380 nan 0.000 0.539 131 K N 0.497 120.897 120.400 0.001 0.000 2.414 131 K HA 0.503 4.824 4.320 0.002 0.000 0.272 131 K C 1.341 177.786 176.600 -0.259 0.000 0.993 131 K CA 0.631 56.925 56.287 0.012 0.000 0.964 131 K CB 0.750 33.338 32.500 0.147 0.000 0.925 131 K HN 0.476 nan 8.250 nan 0.000 0.487 132 G N 0.654 109.120 108.800 -0.557 0.000 2.566 132 G HA2 0.332 4.293 3.960 0.002 0.000 0.138 132 G HA3 0.332 4.293 3.960 0.002 0.000 0.138 132 G C -1.660 172.802 174.900 -0.730 0.000 1.133 132 G CA -0.473 43.731 45.100 -1.492 0.000 1.037 132 G HN 0.468 nan 8.290 nan 0.000 0.491 133 F N -1.017 118.601 119.950 -0.554 0.000 2.643 133 F HA 0.882 5.410 4.527 0.001 0.000 0.314 133 F C -1.065 174.619 175.800 -0.192 0.000 1.096 133 F CA -1.599 56.248 58.000 -0.255 0.000 0.953 133 F CB 1.791 40.688 39.000 -0.170 0.000 1.345 133 F HN 0.460 nan 8.300 nan 0.000 0.468 134 V N 2.435 122.495 119.914 0.243 0.000 2.487 134 V HA 0.346 4.467 4.120 0.002 0.000 0.298 134 V C -1.416 174.893 176.094 0.357 0.000 1.028 134 V CA -0.729 61.694 62.300 0.205 0.000 0.860 134 V CB 1.377 33.337 31.823 0.228 0.000 0.991 134 V HN 0.845 nan 8.190 nan 0.000 0.427 135 Y N 4.426 124.880 120.300 0.256 0.000 2.360 135 Y HA 0.733 5.283 4.550 0.001 0.000 0.337 135 Y C 0.249 176.311 175.900 0.269 0.000 1.039 135 Y CA -0.358 57.910 58.100 0.281 0.000 1.109 135 Y CB 1.858 40.531 38.460 0.354 0.000 1.201 135 Y HN 0.740 nan 8.280 nan 0.000 0.458 136 T N 3.619 117.777 114.554 -0.661 0.000 2.916 136 T HA 0.386 4.737 4.350 0.002 0.000 0.298 136 T C -1.363 172.902 174.700 -0.724 0.000 1.031 136 T CA -1.185 60.615 62.100 -0.501 0.000 0.993 136 T CB 1.668 70.442 68.868 -0.157 0.000 1.045 136 T HN 0.733 nan 8.240 nan 0.000 0.454 137 K N 3.230 123.381 120.400 -0.415 0.000 2.265 137 K HA 0.644 4.965 4.320 0.002 0.000 0.267 137 K C -1.173 175.367 176.600 -0.101 0.000 0.994 137 K CA -0.895 55.219 56.287 -0.290 0.000 0.860 137 K CB 0.663 33.102 32.500 -0.102 0.000 1.099 137 K HN 0.691 nan 8.250 nan 0.000 0.448 138 I N 3.494 124.028 120.570 -0.060 0.000 2.509 138 I HA 0.233 4.404 4.170 0.002 0.000 0.293 138 I C -0.581 175.619 176.117 0.139 0.000 1.020 138 I CA -1.173 60.173 61.300 0.076 0.000 1.088 138 I CB 1.967 39.986 38.000 0.032 0.000 1.267 138 I HN 0.412 nan 8.210 nan 0.000 0.430 139 K N 6.111 126.588 120.400 0.128 0.000 2.231 139 K HA 0.179 4.500 4.320 0.002 0.000 0.275 139 K C -0.489 175.945 176.600 -0.275 0.000 1.105 139 K CA -0.248 55.922 56.287 -0.194 0.000 0.931 139 K CB 0.265 32.627 32.500 -0.230 0.000 1.296 139 K HN 0.255 nan 8.250 nan 0.000 0.446 140 K N 4.220 124.303 120.400 -0.529 0.000 2.292 140 K HA 0.122 4.443 4.320 0.002 0.000 0.270 140 K C -0.815 175.213 176.600 -0.953 0.000 1.062 140 K CA -0.318 55.280 56.287 -1.149 0.000 0.916 140 K CB 0.273 32.177 32.500 -0.994 0.000 1.166 140 K HN 0.764 nan 8.250 nan 0.000 0.458 141 N N 4.496 122.575 118.700 -1.035 0.000 2.642 141 N HA -0.216 4.525 4.740 0.002 0.000 0.269 141 N C -1.021 174.315 175.510 -0.290 0.000 1.073 141 N CA 1.408 54.180 53.050 -0.463 0.000 0.748 141 N CB -1.024 37.226 38.487 -0.394 0.000 0.894 141 N HN 0.837 nan 8.380 nan 0.000 0.548 142 D N -2.095 118.148 120.400 -0.262 0.000 2.945 142 D HA -0.264 4.377 4.640 0.002 0.000 0.225 142 D C -0.087 176.053 176.300 -0.267 0.000 1.158 142 D CA 1.355 55.214 54.000 -0.235 0.000 0.805 142 D CB -0.880 39.842 40.800 -0.131 0.000 1.098 142 D HN 0.826 nan 8.370 nan 0.000 0.426 143 R N -0.058 120.226 120.500 -0.360 0.000 2.566 143 R HA 0.425 4.766 4.340 0.002 0.000 0.271 143 R C -1.448 174.661 176.300 -0.318 0.000 1.071 143 R CA -0.559 55.386 56.100 -0.258 0.000 0.915 143 R CB 0.997 31.218 30.300 -0.131 0.000 1.228 143 R HN -0.151 nan 8.270 nan 0.000 0.449 144 F N 4.219 124.135 119.950 -0.056 0.000 2.411 144 F HA 0.324 4.850 4.527 -0.000 0.000 0.350 144 F C 0.665 176.377 175.800 -0.147 0.000 1.114 144 F CA -0.513 57.414 58.000 -0.121 0.000 1.135 144 F CB 1.769 40.718 39.000 -0.085 0.000 1.120 144 F HN 0.233 nan 8.300 nan 0.000 0.495 145 V N 0.779 120.666 119.914 -0.044 0.000 2.919 145 V HA 0.586 4.707 4.120 0.002 0.000 0.316 145 V C -0.845 175.053 176.094 -0.326 0.000 1.077 145 V CA -0.775 61.503 62.300 -0.037 0.000 0.977 145 V CB 2.038 33.869 31.823 0.014 0.000 1.039 145 V HN 0.661 nan 8.190 nan 0.000 0.441 146 H N 1.269 120.387 119.070 0.080 0.000 2.658 146 H HA 0.701 5.258 4.556 0.002 0.000 0.337 146 H C -1.360 173.973 175.328 0.008 0.000 1.009 146 H CA -0.469 55.589 56.048 0.017 0.000 1.231 146 H CB 2.190 32.024 29.762 0.121 0.000 1.508 146 H HN 0.599 nan 8.280 nan 0.000 0.517 147 V N 5.705 125.619 119.914 0.000 0.000 2.444 147 V HA 0.315 4.436 4.120 0.002 0.000 0.294 147 V C 0.180 176.298 176.094 0.040 0.000 1.022 147 V CA -0.553 61.766 62.300 0.032 0.000 0.850 147 V CB 1.923 33.754 31.823 0.013 0.000 0.992 147 V HN 0.604 nan 8.190 nan 0.000 0.426 148 I N 3.971 124.599 120.570 0.096 0.000 2.362 148 I HA 0.635 4.806 4.170 0.002 0.000 0.289 148 I C 0.732 176.903 176.117 0.089 0.000 0.994 148 I CA -0.210 61.160 61.300 0.118 0.000 1.158 148 I CB 1.830 39.856 38.000 0.044 0.000 1.315 148 I HN 0.721 nan 8.210 nan 0.000 0.451 149 G N 3.259 112.134 108.800 0.125 0.000 2.388 149 G HA2 0.642 4.604 3.960 0.002 0.000 0.330 149 G HA3 0.642 4.604 3.960 0.002 0.000 0.330 149 G C -0.804 174.188 174.900 0.153 0.000 1.142 149 G CA -0.213 44.953 45.100 0.111 0.000 0.908 149 G HN 0.487 nan 8.290 nan 0.000 0.473 150 T N -0.893 113.752 114.554 0.153 0.000 2.731 150 T HA 0.591 4.942 4.350 0.002 0.000 0.300 150 T C -1.827 173.024 174.700 0.252 0.000 1.283 150 T CA -0.656 61.577 62.100 0.221 0.000 1.005 150 T CB 1.552 70.597 68.868 0.293 0.000 1.420 150 T HN 0.716 nan 8.240 nan 0.000 0.503 151 H N 1.667 120.844 119.070 0.177 0.000 3.224 151 H HA 0.499 5.056 4.556 0.002 0.000 0.331 151 H C -1.136 174.336 175.328 0.240 0.000 1.002 151 H CA -0.699 55.434 56.048 0.142 0.000 1.473 151 H CB 0.716 30.521 29.762 0.071 0.000 1.830 151 H HN 0.410 nan 8.280 nan 0.000 0.485 152 L N 2.428 123.800 121.223 0.249 0.000 2.454 152 L HA 0.193 4.534 4.340 0.002 0.000 0.256 152 L C 0.498 177.343 176.870 -0.041 0.000 1.136 152 L CA -0.907 53.997 54.840 0.107 0.000 0.804 152 L CB 0.845 42.934 42.059 0.050 0.000 1.181 152 L HN 0.602 nan 8.230 nan 0.000 0.469 153 Q N 1.519 121.288 119.800 -0.052 0.000 2.304 153 Q HA 0.130 4.471 4.340 0.002 0.000 0.315 153 Q C -0.454 175.508 176.000 -0.062 0.000 1.075 153 Q CA 0.446 56.210 55.803 -0.066 0.000 0.988 153 Q CB 0.779 29.478 28.738 -0.066 0.000 1.146 153 Q HN 0.583 nan 8.270 nan 0.000 0.383 154 A N 3.910 126.688 122.820 -0.070 0.000 2.257 154 A HA 0.387 4.708 4.320 0.002 0.000 0.289 154 A C -0.427 177.122 177.584 -0.058 0.000 1.095 154 A CA -0.519 51.481 52.037 -0.061 0.000 0.836 154 A CB 0.481 19.445 19.000 -0.060 0.000 1.111 154 A HN 0.797 nan 8.150 nan 0.000 0.497 155 E N 0.469 120.623 120.200 -0.077 0.000 2.238 155 E HA 0.255 4.606 4.350 0.002 0.000 0.264 155 E C -1.252 175.317 176.600 -0.051 0.000 1.136 155 E CA 0.492 56.852 56.400 -0.066 0.000 0.929 155 E CB 0.057 29.703 29.700 -0.091 0.000 1.010 155 E HN 0.487 nan 8.360 nan 0.000 0.440 156 D N 1.804 122.186 120.400 -0.030 0.000 2.408 156 D HA 0.135 4.776 4.640 0.002 0.000 0.243 156 D C 0.730 177.027 176.300 -0.005 0.000 1.075 156 D CA -0.195 53.797 54.000 -0.013 0.000 0.832 156 D CB 1.039 41.832 40.800 -0.011 0.000 1.162 156 D HN 0.285 nan 8.370 nan 0.000 0.515 157 S N 3.233 118.936 115.700 0.006 0.000 2.419 157 S HA -0.162 4.309 4.470 0.002 0.000 0.235 157 S C 0.966 175.571 174.600 0.008 0.000 1.019 157 S CA 0.722 58.928 58.200 0.010 0.000 0.982 157 S CB -0.298 62.915 63.200 0.021 0.000 0.789 157 S HN 0.577 nan 8.310 nan 0.000 0.490 158 M N 1.121 120.726 119.600 0.008 0.000 2.495 158 M HA 0.354 4.835 4.480 0.002 0.000 0.346 158 M C -0.409 175.891 176.300 0.000 0.000 1.251 158 M CA -0.358 54.945 55.300 0.006 0.000 1.249 158 M CB 0.934 33.540 32.600 0.009 0.000 1.229 158 M HN 0.298 nan 8.290 nan 0.000 0.450 159 c N 2.722 121.320 118.600 -0.003 0.000 2.741 159 c HA 0.514 5.085 4.570 0.002 0.000 0.267 159 c C 1.486 175.572 174.090 -0.006 0.000 1.549 159 c CA 0.445 56.770 56.329 -0.007 0.000 1.772 159 c CB -1.722 40.782 42.510 -0.011 0.000 2.962 159 c HN 1.125 nan 8.230 nan 0.000 0.514 160 G N 3.039 111.837 108.800 -0.004 0.000 2.651 160 G HA2 -0.377 3.584 3.960 0.002 0.000 0.315 160 G HA3 -0.377 3.584 3.960 0.002 0.000 0.315 160 G C 1.201 176.098 174.900 -0.004 0.000 1.258 160 G CA 0.981 46.079 45.100 -0.003 0.000 1.002 160 G HN 0.608 nan 8.290 nan 0.000 0.551 161 K N 1.525 121.922 120.400 -0.005 0.000 2.361 161 K HA 0.146 4.467 4.320 0.002 0.000 0.196 161 K C 1.239 177.836 176.600 -0.006 0.000 1.039 161 K CA 1.812 58.097 56.287 -0.005 0.000 1.001 161 K CB -0.628 31.869 32.500 -0.004 0.000 0.795 161 K HN 1.202 nan 8.250 nan 0.000 0.495 162 T N -0.753 113.796 114.554 -0.009 0.000 2.950 162 T HA 0.503 4.854 4.350 0.002 0.000 0.288 162 T C -0.003 174.689 174.700 -0.013 0.000 1.035 162 T CA -0.714 61.379 62.100 -0.012 0.000 1.028 162 T CB 1.691 70.549 68.868 -0.016 0.000 1.109 162 T HN 0.213 nan 8.240 nan 0.000 0.514 163 S N 0.443 116.133 115.700 -0.015 0.000 2.654 163 S HA 0.476 4.947 4.470 0.002 0.000 0.283 163 S C -2.050 172.536 174.600 -0.024 0.000 1.180 163 S CA -1.465 56.725 58.200 -0.016 0.000 1.021 163 S CB 1.085 64.277 63.200 -0.013 0.000 1.018 163 S HN 0.466 nan 8.310 nan 0.000 0.532 164 P HA -0.083 nan 4.420 nan 0.000 0.216 164 P C 1.552 178.829 177.300 -0.039 0.000 1.150 164 P CA 1.985 65.066 63.100 -0.033 0.000 0.843 164 P CB -0.186 31.496 31.700 -0.030 0.000 0.787 165 A N 0.021 122.823 122.820 -0.030 0.000 1.902 165 A HA -0.203 4.118 4.320 0.002 0.000 0.217 165 A C 2.386 179.944 177.584 -0.043 0.000 1.181 165 A CA 2.403 54.421 52.037 -0.031 0.000 0.623 165 A CB -1.654 17.336 19.000 -0.017 0.000 0.818 165 A HN 0.343 nan 8.150 nan 0.000 0.443 166 S N -0.443 115.234 115.700 -0.038 0.000 2.402 166 S HA -0.104 4.367 4.470 0.002 0.000 0.229 166 S C 1.732 176.297 174.600 -0.059 0.000 1.021 166 S CA 1.386 59.562 58.200 -0.042 0.000 0.974 166 S CB -0.837 62.345 63.200 -0.030 0.000 0.800 166 S HN 0.240 nan 8.310 nan 0.000 0.484 167 V N 2.357 122.233 119.914 -0.063 0.000 2.358 167 V HA -0.092 4.029 4.120 0.002 0.000 0.246 167 V C 2.946 178.958 176.094 -0.138 0.000 1.047 167 V CA 1.890 64.138 62.300 -0.086 0.000 1.035 167 V CB -0.767 31.013 31.823 -0.072 0.000 0.658 167 V HN 0.455 nan 8.190 nan 0.000 0.452 168 R N -0.240 120.186 120.500 -0.123 0.000 2.081 168 R HA -0.145 4.196 4.340 0.002 0.000 0.235 168 R C 2.399 178.600 176.300 -0.165 0.000 1.131 168 R CA 1.907 57.915 56.100 -0.154 0.000 0.960 168 R CB -0.721 29.521 30.300 -0.097 0.000 0.856 168 R HN 0.478 nan 8.270 nan 0.000 0.436 169 T N 1.031 115.514 114.554 -0.120 0.000 2.788 169 T HA -0.144 4.207 4.350 0.002 0.000 0.268 169 T C 1.590 176.219 174.700 -0.117 0.000 1.044 169 T CA 1.252 63.287 62.100 -0.109 0.000 1.139 169 T CB -0.305 68.518 68.868 -0.075 0.000 0.867 169 T HN 0.322 nan 8.240 nan 0.000 0.454 170 N N 0.945 119.573 118.700 -0.120 0.000 2.188 170 N HA -0.104 4.637 4.740 0.002 0.000 0.184 170 N C 1.867 177.276 175.510 -0.168 0.000 1.018 170 N CA 1.155 54.141 53.050 -0.106 0.000 0.858 170 N CB -0.005 38.434 38.487 -0.080 0.000 0.989 170 N HN 0.550 nan 8.380 nan 0.000 0.426 171 Q N 0.278 119.879 119.800 -0.331 0.000 2.079 171 Q HA -0.027 4.314 4.340 0.002 0.000 0.200 171 Q C 2.345 178.128 176.000 -0.361 0.000 0.974 171 Q CA 0.888 56.285 55.803 -0.676 0.000 0.840 171 Q CB -0.021 27.951 28.738 -1.276 0.000 0.898 171 Q HN 0.378 nan 8.270 nan 0.000 0.430 172 L N 0.900 121.976 121.223 -0.245 0.000 2.083 172 L HA -0.198 4.143 4.340 0.002 0.000 0.209 172 L C 2.568 179.376 176.870 -0.104 0.000 1.083 172 L CA 1.146 55.896 54.840 -0.150 0.000 0.752 172 L CB -0.358 41.611 42.059 -0.149 0.000 0.899 172 L HN 0.186 nan 8.230 nan 0.000 0.433 173 K N 0.368 120.716 120.400 -0.087 0.000 2.057 173 K HA -0.189 4.132 4.320 0.002 0.000 0.206 173 K C 1.906 178.503 176.600 -0.005 0.000 1.050 173 K CA 1.339 57.600 56.287 -0.043 0.000 0.935 173 K CB 0.061 32.543 32.500 -0.030 0.000 0.715 173 K HN 0.346 nan 8.250 nan 0.000 0.439 174 E N 0.500 120.714 120.200 0.025 0.000 2.110 174 E HA -0.187 4.164 4.350 0.002 0.000 0.193 174 E C 2.078 178.686 176.600 0.014 0.000 0.988 174 E CA 1.243 57.702 56.400 0.099 0.000 0.804 174 E CB -0.097 29.766 29.700 0.272 0.000 0.745 174 E HN 0.386 nan 8.360 nan 0.000 0.458 175 I N 1.102 121.644 120.570 -0.048 0.000 2.179 175 I HA -0.277 3.894 4.170 0.002 0.000 0.242 175 I C 2.849 178.882 176.117 -0.139 0.000 1.088 175 I CA 1.007 62.124 61.300 -0.306 0.000 1.357 175 I CB -0.308 37.474 38.000 -0.364 0.000 1.051 175 I HN 0.119 nan 8.210 nan 0.000 0.409 176 Q N 0.984 120.736 119.800 -0.080 0.000 2.084 176 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 176 Q C 1.662 177.653 176.000 -0.014 0.000 0.978 176 Q CA 1.879 57.656 55.803 -0.044 0.000 0.844 176 Q CB -0.205 28.508 28.738 -0.041 0.000 0.898 176 Q HN 0.461 nan 8.270 nan 0.000 0.426 177 D N -0.286 120.122 120.400 0.013 0.000 2.144 177 D HA -0.143 4.498 4.640 0.002 0.000 0.199 177 D C 1.628 177.957 176.300 0.049 0.000 0.984 177 D CA 0.806 54.827 54.000 0.035 0.000 0.834 177 D CB -0.478 40.364 40.800 0.071 0.000 0.955 177 D HN 0.277 nan 8.370 nan 0.000 0.465 178 F N 1.235 121.143 119.950 -0.070 0.000 2.146 178 F HA -0.087 4.441 4.527 0.001 0.000 0.298 178 F C 2.096 177.832 175.800 -0.106 0.000 1.096 178 F CA 1.018 58.983 58.000 -0.058 0.000 1.275 178 F CB -0.269 38.705 39.000 -0.043 0.000 1.008 178 F HN -0.140 nan 8.300 nan 0.000 0.480 179 I N 0.625 121.076 120.570 -0.198 0.000 2.163 179 I HA -0.332 3.839 4.170 0.002 0.000 0.243 179 I C 2.596 178.568 176.117 -0.242 0.000 1.085 179 I CA 1.854 62.980 61.300 -0.290 0.000 1.347 179 I CB -0.632 37.308 38.000 -0.100 0.000 1.044 179 I HN 0.154 nan 8.210 nan 0.000 0.408 180 K N 1.233 121.558 120.400 -0.125 0.000 2.057 180 K HA -0.251 4.070 4.320 0.002 0.000 0.207 180 K C 1.879 178.396 176.600 -0.137 0.000 1.049 180 K CA 2.026 58.261 56.287 -0.086 0.000 0.931 180 K CB -0.248 32.219 32.500 -0.054 0.000 0.714 180 K HN 0.309 nan 8.250 nan 0.000 0.440 181 N N -0.001 118.592 118.700 -0.179 0.000 2.309 181 N HA -0.160 4.581 4.740 0.002 0.000 0.182 181 N C 1.587 176.941 175.510 -0.260 0.000 1.018 181 N CA 0.636 53.580 53.050 -0.177 0.000 0.876 181 N CB 0.100 38.510 38.487 -0.129 0.000 0.972 181 N HN 0.023 nan 8.380 nan 0.000 0.434 182 K N 1.558 121.696 120.400 -0.438 0.000 2.283 182 K HA -0.059 4.262 4.320 0.002 0.000 0.202 182 K C 0.046 176.488 176.600 -0.263 0.000 1.048 182 K CA 0.474 56.477 56.287 -0.473 0.000 0.948 182 K CB -0.301 31.738 32.500 -0.769 0.000 0.742 182 K HN 0.231 nan 8.250 nan 0.000 0.458 183 N N 0.143 118.733 118.700 -0.183 0.000 2.756 183 N HA -0.199 4.542 4.740 0.002 0.000 0.248 183 N C -1.154 174.304 175.510 -0.087 0.000 1.062 183 N CA 0.035 53.023 53.050 -0.105 0.000 0.696 183 N CB -0.991 37.443 38.487 -0.089 0.000 0.946 183 N HN 0.167 nan 8.380 nan 0.000 0.548 184 I N 1.130 121.647 120.570 -0.089 0.000 2.529 184 I HA 0.181 4.352 4.170 0.002 0.000 0.284 184 I C -1.678 174.461 176.117 0.037 0.000 1.082 184 I CA -1.611 59.611 61.300 -0.130 0.000 1.406 184 I CB 0.613 38.344 38.000 -0.447 0.000 1.405 184 I HN 0.072 nan 8.210 nan 0.000 0.548 185 P HA -0.047 nan 4.420 nan 0.000 0.264 185 P C 0.101 177.452 177.300 0.084 0.000 1.183 185 P CA 0.188 63.314 63.100 0.044 0.000 0.763 185 P CB 0.214 31.951 31.700 0.062 0.000 0.807 186 N N 2.296 120.984 118.700 -0.021 0.000 2.571 186 N HA -0.131 4.610 4.740 0.002 0.000 0.189 186 N C 0.669 176.138 175.510 -0.068 0.000 1.154 186 N CA -0.063 52.927 53.050 -0.100 0.000 0.907 186 N CB -0.398 37.975 38.487 -0.190 0.000 0.977 186 N HN 0.316 nan 8.380 nan 0.000 0.449 187 N N 0.256 118.929 118.700 -0.045 0.000 2.214 187 N HA 0.053 4.794 4.740 0.002 0.000 0.214 187 N C -0.823 174.602 175.510 -0.140 0.000 1.132 187 N CA -0.145 52.848 53.050 -0.094 0.000 0.856 187 N CB 0.254 38.712 38.487 -0.049 0.000 1.020 187 N HN 0.345 nan 8.380 nan 0.000 0.509 188 E N 0.086 120.243 120.200 -0.072 0.000 2.244 188 E HA 0.262 4.613 4.350 0.002 0.000 0.266 188 E C -1.139 175.407 176.600 -0.090 0.000 0.914 188 E CA -0.845 55.545 56.400 -0.016 0.000 0.794 188 E CB 1.329 31.171 29.700 0.237 0.000 1.210 188 E HN 0.112 nan 8.360 nan 0.000 0.414 189 Y N 0.495 120.900 120.300 0.175 0.000 2.335 189 Y HA 0.235 4.786 4.550 0.001 0.000 0.331 189 Y C 0.071 176.064 175.900 0.154 0.000 1.094 189 Y CA -0.404 57.777 58.100 0.134 0.000 1.253 189 Y CB 0.825 39.336 38.460 0.084 0.000 1.203 189 Y HN 0.132 nan 8.280 nan 0.000 0.508 190 V N 6.127 126.154 119.914 0.189 0.000 2.409 190 V HA 0.380 4.501 4.120 0.002 0.000 0.290 190 V C -0.427 175.734 176.094 0.111 0.000 1.017 190 V CA -0.854 61.496 62.300 0.084 0.000 0.841 190 V CB 1.075 32.754 31.823 -0.240 0.000 1.003 190 V HN 0.583 nan 8.190 nan 0.000 0.426 191 L N 5.721 127.019 121.223 0.125 0.000 2.334 191 L HA 0.710 5.052 4.340 0.002 0.000 0.273 191 L C -1.036 175.881 176.870 0.077 0.000 1.013 191 L CA -0.767 54.133 54.840 0.101 0.000 0.816 191 L CB 2.174 44.291 42.059 0.096 0.000 1.278 191 L HN 0.428 nan 8.230 nan 0.000 0.431 192 I N 1.364 121.970 120.570 0.061 0.000 2.466 192 I HA 0.759 4.930 4.170 0.002 0.000 0.289 192 I C 0.280 176.438 176.117 0.068 0.000 1.026 192 I CA -0.037 61.284 61.300 0.035 0.000 1.078 192 I CB 1.946 39.936 38.000 -0.017 0.000 1.249 192 I HN 0.598 nan 8.210 nan 0.000 0.429 193 G N 2.494 111.342 108.800 0.080 0.000 2.690 193 G HA2 0.873 4.834 3.960 0.002 0.000 0.291 193 G HA3 0.873 4.834 3.960 0.002 0.000 0.291 193 G C -0.743 174.226 174.900 0.115 0.000 1.403 193 G CA -0.397 44.771 45.100 0.114 0.000 0.864 193 G HN 1.028 nan 8.290 nan 0.000 0.480 194 G N -0.449 108.432 108.800 0.135 0.000 2.346 194 G HA2 0.356 4.317 3.960 0.002 0.000 0.294 194 G HA3 0.356 4.317 3.960 0.002 0.000 0.294 194 G C -1.724 173.256 174.900 0.133 0.000 1.294 194 G CA -0.209 44.954 45.100 0.104 0.000 0.962 194 G HN 0.867 nan 8.290 nan 0.000 0.508 195 D N 0.902 121.344 120.400 0.070 0.000 2.374 195 D HA 0.396 5.037 4.640 0.002 0.000 0.240 195 D C 1.700 178.145 176.300 0.242 0.000 1.229 195 D CA -0.477 53.582 54.000 0.100 0.000 0.895 195 D CB 0.504 41.221 40.800 -0.139 0.000 1.046 195 D HN 0.269 nan 8.370 nan 0.000 0.498 196 M N 2.059 121.827 119.600 0.280 0.000 2.558 196 M HA 0.000 4.481 4.480 0.002 0.000 0.255 196 M C 0.606 177.014 176.300 0.179 0.000 1.113 196 M CA 0.171 55.606 55.300 0.225 0.000 1.097 196 M CB -0.820 31.900 32.600 0.200 0.000 1.426 196 M HN 0.436 nan 8.290 nan 0.000 0.488 197 N N 0.875 119.696 118.700 0.202 0.000 2.714 197 N HA -0.134 4.607 4.740 0.002 0.000 0.250 197 N C -0.987 174.591 175.510 0.113 0.000 1.117 197 N CA 0.349 53.473 53.050 0.123 0.000 0.719 197 N CB -1.157 37.370 38.487 0.066 0.000 1.081 197 N HN 0.180 nan 8.380 nan 0.000 0.557 198 V N 1.194 121.227 119.914 0.199 0.000 2.409 198 V HA 0.271 4.392 4.120 0.002 0.000 0.291 198 V C 0.370 176.654 176.094 0.317 0.000 1.020 198 V CA -0.909 61.504 62.300 0.188 0.000 0.848 198 V CB 1.910 33.795 31.823 0.102 0.000 0.990 198 V HN 0.151 nan 8.190 nan 0.000 0.430 199 N N 3.916 122.748 118.700 0.220 0.000 2.444 199 N HA 0.213 4.954 4.740 0.002 0.000 0.271 199 N C 0.712 176.311 175.510 0.147 0.000 1.069 199 N CA -0.052 53.118 53.050 0.200 0.000 0.965 199 N CB 1.386 39.937 38.487 0.107 0.000 1.092 199 N HN 0.683 nan 8.380 nan 0.000 0.476 200 K N 3.767 124.213 120.400 0.077 0.000 2.262 200 K HA 0.219 4.540 4.320 0.002 0.000 0.200 200 K C 0.278 176.664 176.600 -0.357 0.000 1.049 200 K CA 0.171 56.209 56.287 -0.415 0.000 0.979 200 K CB 0.106 32.181 32.500 -0.707 0.000 0.773 200 K HN 0.595 nan 8.250 nan 0.000 0.474 201 I N 3.540 124.016 120.570 -0.158 0.000 2.828 201 I HA -0.177 3.994 4.170 0.002 0.000 0.292 201 I C -0.164 175.897 176.117 -0.094 0.000 1.206 201 I CA 0.474 61.700 61.300 -0.124 0.000 1.420 201 I CB 0.040 38.017 38.000 -0.038 0.000 1.368 201 I HN 0.495 nan 8.210 nan 0.000 0.556 202 N N 4.268 122.906 118.700 -0.103 0.000 2.782 202 N HA -0.210 4.531 4.740 0.002 0.000 0.251 202 N C 0.279 175.761 175.510 -0.046 0.000 1.101 202 N CA 1.155 54.169 53.050 -0.060 0.000 0.764 202 N CB -0.776 37.694 38.487 -0.029 0.000 1.122 202 N HN 0.821 nan 8.380 nan 0.000 0.561 203 A N -0.471 122.298 122.820 -0.085 0.000 2.653 203 A HA 0.086 4.407 4.320 0.002 0.000 0.248 203 A C 1.671 179.266 177.584 0.018 0.000 1.211 203 A CA 0.334 52.364 52.037 -0.011 0.000 0.991 203 A CB 0.383 19.406 19.000 0.039 0.000 1.252 203 A HN 0.252 nan 8.150 nan 0.000 0.593 204 E N 1.278 121.405 120.200 -0.122 0.000 2.209 204 E HA -0.186 4.165 4.350 0.002 0.000 0.196 204 E C 0.372 177.032 176.600 0.101 0.000 0.993 204 E CA 1.214 57.593 56.400 -0.034 0.000 0.819 204 E CB -0.453 29.161 29.700 -0.144 0.000 0.745 204 E HN 0.526 nan 8.360 nan 0.000 0.477 205 N N 0.935 119.665 118.700 0.050 0.000 2.280 205 N HA -0.021 4.720 4.740 0.002 0.000 0.192 205 N C -0.089 175.456 175.510 0.059 0.000 1.109 205 N CA 0.014 53.093 53.050 0.049 0.000 0.855 205 N CB 0.062 38.562 38.487 0.022 0.000 0.974 205 N HN 0.079 nan 8.380 nan 0.000 0.482 206 N N 1.731 120.480 118.700 0.082 0.000 2.462 206 N HA 0.123 4.864 4.740 0.002 0.000 0.242 206 N C 0.345 175.911 175.510 0.094 0.000 1.010 206 N CA -0.092 53.003 53.050 0.076 0.000 0.939 206 N CB 0.281 38.810 38.487 0.071 0.000 1.127 206 N HN -0.046 nan 8.380 nan 0.000 0.509 207 N N 2.235 120.972 118.700 0.062 0.000 2.550 207 N HA -0.083 4.658 4.740 0.002 0.000 0.186 207 N C -0.316 175.220 175.510 0.044 0.000 1.110 207 N CA 0.768 53.848 53.050 0.050 0.000 0.912 207 N CB 0.408 38.911 38.487 0.027 0.000 0.968 207 N HN 0.593 nan 8.380 nan 0.000 0.448 208 D N -0.708 119.720 120.400 0.047 0.000 2.398 208 D HA 0.015 4.656 4.640 0.002 0.000 0.210 208 D C 0.402 176.730 176.300 0.048 0.000 1.094 208 D CA -0.038 53.984 54.000 0.037 0.000 0.839 208 D CB 0.364 41.181 40.800 0.027 0.000 0.963 208 D HN 0.098 nan 8.370 nan 0.000 0.506 209 S N -0.145 115.602 115.700 0.078 0.000 2.589 209 S HA 0.006 4.477 4.470 0.002 0.000 0.265 209 S C 1.375 176.030 174.600 0.092 0.000 1.342 209 S CA -0.571 57.689 58.200 0.100 0.000 1.005 209 S CB 1.551 64.849 63.200 0.163 0.000 0.909 209 S HN 0.191 nan 8.310 nan 0.000 0.555 210 E N 0.330 120.582 120.200 0.087 0.000 2.153 210 E HA -0.230 4.121 4.350 0.002 0.000 0.194 210 E C 1.645 178.283 176.600 0.063 0.000 0.988 210 E CA 1.149 57.580 56.400 0.052 0.000 0.811 210 E CB -0.310 29.417 29.700 0.045 0.000 0.746 210 E HN 0.856 nan 8.360 nan 0.000 0.466 211 Y N 0.832 121.146 120.300 0.022 0.000 2.128 211 Y HA -0.226 4.325 4.550 0.002 0.000 0.284 211 Y C 2.065 178.034 175.900 0.115 0.000 1.154 211 Y CA 1.927 60.053 58.100 0.042 0.000 1.149 211 Y CB -0.725 37.798 38.460 0.106 0.000 0.976 211 Y HN 0.118 nan 8.280 nan 0.000 0.505 212 A N -0.614 122.202 122.820 -0.007 0.000 1.902 212 A HA -0.160 4.161 4.320 0.002 0.000 0.217 212 A C 2.419 179.993 177.584 -0.017 0.000 1.181 212 A CA 1.930 53.947 52.037 -0.034 0.000 0.623 212 A CB -1.194 17.839 19.000 0.054 0.000 0.818 212 A HN 0.502 nan 8.150 nan 0.000 0.443 213 S N -0.763 114.916 115.700 -0.035 0.000 2.419 213 S HA -0.196 4.275 4.470 0.002 0.000 0.233 213 S C 1.940 176.467 174.600 -0.121 0.000 1.016 213 S CA 1.570 59.738 58.200 -0.053 0.000 0.974 213 S CB -0.427 62.748 63.200 -0.042 0.000 0.786 213 S HN 0.677 nan 8.310 nan 0.000 0.492 214 M N 0.461 119.918 119.600 -0.238 0.000 2.080 214 M HA -0.166 4.315 4.480 0.002 0.000 0.260 214 M C 1.367 177.397 176.300 -0.448 0.000 1.068 214 M CA 1.823 56.879 55.300 -0.406 0.000 1.109 214 M CB -0.290 31.918 32.600 -0.653 0.000 1.342 214 M HN 0.282 nan 8.290 nan 0.000 0.405 215 F N 0.523 120.330 119.950 -0.239 0.000 2.234 215 F HA -0.100 4.428 4.527 0.002 0.000 0.299 215 F C 2.266 177.993 175.800 -0.122 0.000 1.087 215 F CA 1.328 59.217 58.000 -0.184 0.000 1.340 215 F CB -0.501 38.371 39.000 -0.214 0.000 1.031 215 F HN 0.112 nan 8.300 nan 0.000 0.500 216 K N -0.406 120.018 120.400 0.040 0.000 2.062 216 K HA -0.081 4.240 4.320 0.002 0.000 0.205 216 K C 2.015 178.600 176.600 -0.024 0.000 1.051 216 K CA 1.761 58.053 56.287 0.009 0.000 0.941 216 K CB -0.582 31.917 32.500 -0.002 0.000 0.719 216 K HN 0.139 nan 8.250 nan 0.000 0.440 217 T N 1.855 116.374 114.554 -0.059 0.000 2.746 217 T HA -0.058 4.293 4.350 0.002 0.000 0.267 217 T C 1.672 176.333 174.700 -0.066 0.000 1.039 217 T CA 0.983 63.043 62.100 -0.067 0.000 1.142 217 T CB -0.023 68.790 68.868 -0.091 0.000 0.866 217 T HN 0.107 nan 8.240 nan 0.000 0.444 218 L N 0.492 121.664 121.223 -0.086 0.000 2.591 218 L HA 0.204 4.545 4.340 0.002 0.000 0.228 218 L C 0.159 177.017 176.870 -0.020 0.000 1.133 218 L CA -0.063 54.735 54.840 -0.071 0.000 0.880 218 L CB -0.515 41.477 42.059 -0.113 0.000 1.033 218 L HN 0.240 nan 8.230 nan 0.000 0.450 219 N N 0.384 119.083 118.700 -0.003 0.000 2.714 219 N HA -0.175 4.566 4.740 0.002 0.000 0.253 219 N C -0.341 175.202 175.510 0.054 0.000 1.024 219 N CA 0.853 53.917 53.050 0.023 0.000 0.726 219 N CB -0.770 37.723 38.487 0.009 0.000 0.908 219 N HN 0.440 nan 8.380 nan 0.000 0.542 220 A N -0.579 122.298 122.820 0.096 0.000 2.330 220 A HA 0.828 5.149 4.320 0.002 0.000 0.329 220 A C 0.497 178.210 177.584 0.215 0.000 1.135 220 A CA -0.092 52.035 52.037 0.150 0.000 0.817 220 A CB 1.105 20.189 19.000 0.140 0.000 1.269 220 A HN 0.415 nan 8.150 nan 0.000 0.469 221 S N -0.201 115.585 115.700 0.144 0.000 2.652 221 S HA 0.592 5.063 4.470 0.002 0.000 0.270 221 S C -0.221 174.345 174.600 -0.058 0.000 1.243 221 S CA -0.599 57.611 58.200 0.017 0.000 0.999 221 S CB 1.111 64.308 63.200 -0.005 0.000 0.973 221 S HN 0.784 nan 8.310 nan 0.000 0.544 222 V N 3.673 123.379 119.914 -0.346 0.000 2.406 222 V HA 0.416 4.537 4.120 0.002 0.000 0.272 222 V C -1.580 174.337 176.094 -0.295 0.000 1.043 222 V CA -1.396 60.590 62.300 -0.524 0.000 0.915 222 V CB 0.569 31.995 31.823 -0.663 0.000 0.988 222 V HN 0.870 nan 8.190 nan 0.000 0.466 223 P HA 0.325 nan 4.420 nan 0.000 0.278 223 P C -0.455 176.458 177.300 -0.645 0.000 1.266 223 P CA -0.501 62.358 63.100 -0.402 0.000 0.807 223 P CB 1.007 32.535 31.700 -0.288 0.000 1.094 224 S N 0.271 115.678 115.700 -0.488 0.000 2.548 224 S HA 0.273 4.744 4.470 0.002 0.000 0.277 224 S C -0.454 173.943 174.600 -0.339 0.000 1.315 224 S CA -0.055 57.943 58.200 -0.337 0.000 1.050 224 S CB -0.335 62.753 63.200 -0.186 0.000 0.918 224 S HN 0.266 nan 8.310 nan 0.000 0.497 225 Y N 1.587 121.901 120.300 0.023 0.000 2.341 225 Y HA 0.514 5.065 4.550 0.002 0.000 0.337 225 Y C 1.117 177.049 175.900 0.053 0.000 1.014 225 Y CA -0.647 57.479 58.100 0.043 0.000 1.111 225 Y CB 1.536 39.985 38.460 -0.018 0.000 1.194 225 Y HN 0.702 nan 8.280 nan 0.000 0.462 226 T N -0.502 114.194 114.554 0.237 0.000 2.838 226 T HA 0.864 5.215 4.350 0.002 0.000 0.292 226 T C 0.221 175.015 174.700 0.158 0.000 1.113 226 T CA -0.277 61.921 62.100 0.163 0.000 1.008 226 T CB 1.606 70.553 68.868 0.132 0.000 1.259 226 T HN 1.297 nan 8.240 nan 0.000 0.520 227 G N 1.016 109.886 108.800 0.116 0.000 2.542 227 G HA2 -0.080 3.881 3.960 0.002 0.000 0.235 227 G HA3 -0.080 3.881 3.960 0.002 0.000 0.235 227 G C -0.326 174.651 174.900 0.129 0.000 1.286 227 G CA 0.273 45.436 45.100 0.106 0.000 0.904 227 G HN 1.416 nan 8.290 nan 0.000 0.577 228 H N 0.634 119.708 119.070 0.006 0.000 2.836 228 H HA 0.442 4.999 4.556 0.002 0.000 0.368 228 H C 2.129 177.508 175.328 0.084 0.000 1.164 228 H CA 1.550 57.599 56.048 0.001 0.000 1.425 228 H CB 0.802 30.512 29.762 -0.086 0.000 1.414 228 H HN 0.900 nan 8.280 nan 0.000 0.614 229 T N 0.580 114.791 114.554 -0.571 0.000 3.107 229 T HA 0.542 4.893 4.350 0.002 0.000 0.249 229 T C 0.282 174.889 174.700 -0.156 0.000 1.096 229 T CA 0.101 62.028 62.100 -0.289 0.000 1.012 229 T CB -0.105 68.610 68.868 -0.256 0.000 0.977 229 T HN 0.635 nan 8.240 nan 0.000 0.527 230 A N 0.782 123.439 122.820 -0.272 0.000 2.589 230 A HA 0.640 4.961 4.320 0.002 0.000 0.296 230 A C 0.736 178.340 177.584 0.032 0.000 1.062 230 A CA -0.223 51.786 52.037 -0.048 0.000 0.686 230 A CB 1.019 20.003 19.000 -0.027 0.000 1.282 230 A HN 0.226 nan 8.150 nan 0.000 0.404 231 T N -3.126 111.330 114.554 -0.162 0.000 3.022 231 T HA 0.199 4.550 4.350 0.002 0.000 0.250 231 T C -0.070 174.563 174.700 -0.112 0.000 1.060 231 T CA 0.573 62.619 62.100 -0.090 0.000 1.013 231 T CB -0.040 68.662 68.868 -0.275 0.000 0.982 231 T HN 0.885 nan 8.240 nan 0.000 0.508 232 W N 2.401 123.484 121.300 -0.363 0.000 2.517 232 W HA 0.600 5.261 4.660 0.002 0.000 0.301 232 W C -2.118 174.226 176.519 -0.293 0.000 1.002 232 W CA -1.311 55.712 57.345 -0.536 0.000 1.415 232 W CB 1.134 30.193 29.460 -0.669 0.000 1.275 232 W HN -0.078 nan 8.180 nan 0.000 0.413 233 D N 3.805 123.824 120.400 -0.635 0.000 2.440 233 D HA 0.362 5.003 4.640 0.002 0.000 0.252 233 D C 0.842 176.835 176.300 -0.511 0.000 1.180 233 D CA 0.047 53.793 54.000 -0.423 0.000 0.894 233 D CB 1.694 42.504 40.800 0.016 0.000 1.111 233 D HN 0.404 nan 8.370 nan 0.000 0.544 234 A N 2.450 124.906 122.820 -0.608 0.000 2.172 234 A HA -0.079 4.242 4.320 0.002 0.000 0.216 234 A C 1.808 179.279 177.584 -0.188 0.000 1.154 234 A CA 1.611 53.398 52.037 -0.417 0.000 0.701 234 A CB -0.404 18.367 19.000 -0.382 0.000 0.789 234 A HN 0.563 nan 8.150 nan 0.000 0.465 235 T N -4.121 110.354 114.554 -0.132 0.000 3.100 235 T HA 0.033 4.384 4.350 0.002 0.000 0.253 235 T C 1.237 175.930 174.700 -0.011 0.000 1.118 235 T CA 1.635 63.707 62.100 -0.046 0.000 1.058 235 T CB -0.232 68.628 68.868 -0.013 0.000 0.953 235 T HN 0.574 nan 8.240 nan 0.000 0.515 236 T N -2.559 111.988 114.554 -0.011 0.000 3.028 236 T HA 0.268 4.619 4.350 0.002 0.000 0.262 236 T C 0.284 175.016 174.700 0.054 0.000 0.916 236 T CA -0.521 61.598 62.100 0.032 0.000 0.873 236 T CB -0.156 68.742 68.868 0.050 0.000 1.232 236 T HN 0.276 nan 8.240 nan 0.000 0.529 237 N N 2.049 120.720 118.700 -0.048 0.000 2.419 237 N HA 0.239 4.980 4.740 0.002 0.000 0.277 237 N C 1.327 176.805 175.510 -0.053 0.000 1.006 237 N CA 0.489 53.477 53.050 -0.104 0.000 0.923 237 N CB 2.217 40.442 38.487 -0.436 0.000 1.140 237 N HN 0.337 nan 8.380 nan 0.000 0.488 238 S N 4.041 119.771 115.700 0.050 0.000 2.402 238 S HA -0.074 4.397 4.470 0.002 0.000 0.229 238 S C 1.895 176.667 174.600 0.286 0.000 1.021 238 S CA 0.590 58.886 58.200 0.160 0.000 0.974 238 S CB -0.215 63.104 63.200 0.199 0.000 0.800 238 S HN 0.660 nan 8.310 nan 0.000 0.484 239 I N 1.990 122.636 120.570 0.126 0.000 2.333 239 I HA -0.009 4.163 4.170 0.002 0.000 0.246 239 I C 3.079 179.197 176.117 0.001 0.000 1.106 239 I CA 0.923 62.219 61.300 -0.007 0.000 1.411 239 I CB -0.673 37.136 38.000 -0.318 0.000 1.082 239 I HN 0.403 nan 8.210 nan 0.000 0.420 240 A N 0.940 123.669 122.820 -0.151 0.000 1.933 240 A HA -0.262 4.059 4.320 0.002 0.000 0.218 240 A C 2.366 179.905 177.584 -0.076 0.000 1.175 240 A CA 1.901 53.803 52.037 -0.225 0.000 0.628 240 A CB -0.504 18.065 19.000 -0.718 0.000 0.814 240 A HN 0.344 nan 8.150 nan 0.000 0.444 241 K N -1.836 118.544 120.400 -0.033 0.000 2.097 241 K HA -0.184 4.137 4.320 0.002 0.000 0.205 241 K C 1.892 178.559 176.600 0.113 0.000 1.050 241 K CA 1.568 57.869 56.287 0.023 0.000 0.938 241 K CB -0.366 32.153 32.500 0.032 0.000 0.718 241 K HN 0.538 nan 8.250 nan 0.000 0.442 242 Y N 1.499 121.863 120.300 0.107 0.000 2.145 242 Y HA -0.183 4.368 4.550 0.002 0.000 0.286 242 Y C 1.486 177.425 175.900 0.063 0.000 1.145 242 Y CA 2.223 60.402 58.100 0.132 0.000 1.148 242 Y CB -0.329 38.329 38.460 0.329 0.000 0.981 242 Y HN 0.210 nan 8.280 nan 0.000 0.507 243 N N -1.458 117.314 118.700 0.120 0.000 2.135 243 N HA -0.084 4.658 4.740 0.002 0.000 0.186 243 N C -0.600 174.586 175.510 -0.540 0.000 1.027 243 N CA 0.970 53.932 53.050 -0.148 0.000 0.849 243 N CB -0.029 38.563 38.487 0.175 0.000 1.002 243 N HN 0.152 nan 8.380 nan 0.000 0.425 244 F N -0.222 119.761 119.950 0.055 0.000 2.794 244 F HA 0.323 4.851 4.527 0.002 0.000 0.353 244 F C -1.908 173.871 175.800 -0.034 0.000 1.371 244 F CA -1.769 56.264 58.000 0.054 0.000 1.173 244 F CB 1.568 40.694 39.000 0.210 0.000 1.693 244 F HN -0.109 nan 8.300 nan 0.000 0.606 245 P HA -0.184 nan 4.420 nan 0.000 0.217 245 P C 0.366 177.683 177.300 0.028 0.000 1.148 245 P CA 1.682 64.794 63.100 0.021 0.000 0.828 245 P CB 0.485 32.185 31.700 0.001 0.000 0.783 246 D N -0.947 119.493 120.400 0.067 0.000 2.363 246 D HA 0.087 4.728 4.640 0.002 0.000 0.214 246 D C 0.204 176.552 176.300 0.079 0.000 1.093 246 D CA 0.196 54.233 54.000 0.061 0.000 0.837 246 D CB 0.175 41.011 40.800 0.060 0.000 0.948 246 D HN 0.094 nan 8.370 nan 0.000 0.507 247 S N 2.227 117.992 115.700 0.110 0.000 2.499 247 S HA 0.293 4.764 4.470 0.002 0.000 0.275 247 S C -2.202 172.418 174.600 0.034 0.000 1.257 247 S CA -0.950 57.323 58.200 0.121 0.000 1.050 247 S CB 1.384 64.731 63.200 0.245 0.000 0.937 247 S HN -0.005 nan 8.310 nan 0.000 0.490 248 P HA 0.189 nan 4.420 nan 0.000 0.269 248 P C -0.600 176.718 177.300 0.030 0.000 1.209 248 P CA -0.230 62.887 63.100 0.029 0.000 0.776 248 P CB 0.365 32.090 31.700 0.041 0.000 0.876 249 A N 2.694 125.505 122.820 -0.014 0.000 2.520 249 A HA 0.128 4.449 4.320 0.002 0.000 0.235 249 A C 0.196 177.825 177.584 0.075 0.000 1.065 249 A CA 0.428 52.455 52.037 -0.017 0.000 0.764 249 A CB -0.200 18.787 19.000 -0.020 0.000 1.002 249 A HN 0.584 nan 8.150 nan 0.000 0.502 250 E N -0.944 119.340 120.200 0.140 0.000 2.343 250 E HA 0.406 4.757 4.350 0.002 0.000 0.270 250 E C -1.918 174.748 176.600 0.110 0.000 0.895 250 E CA -0.447 56.045 56.400 0.153 0.000 0.767 250 E CB 2.189 32.013 29.700 0.208 0.000 1.248 250 E HN 0.618 nan 8.360 nan 0.000 0.440 251 Y N 2.775 123.065 120.300 -0.018 0.000 2.464 251 Y HA 0.308 4.859 4.550 0.002 0.000 0.326 251 Y C -0.151 175.711 175.900 -0.064 0.000 0.969 251 Y CA -0.147 57.897 58.100 -0.094 0.000 1.270 251 Y CB 0.305 38.651 38.460 -0.189 0.000 1.103 251 Y HN 0.455 nan 8.280 nan 0.000 0.491 252 L N 3.218 124.369 121.223 -0.120 0.000 2.878 252 L HA 0.364 4.706 4.340 0.002 0.000 0.253 252 L C -0.651 176.221 176.870 0.003 0.000 1.135 252 L CA -0.019 54.868 54.840 0.079 0.000 0.943 252 L CB 0.527 42.666 42.059 0.133 0.000 1.307 252 L HN 0.460 nan 8.230 nan 0.000 0.545 253 D N -0.385 119.808 120.400 -0.345 0.000 2.192 253 D HA 0.558 5.199 4.640 0.002 0.000 0.246 253 D C -1.141 174.949 176.300 -0.350 0.000 1.042 253 D CA 0.053 53.950 54.000 -0.172 0.000 0.847 253 D CB 1.336 42.090 40.800 -0.077 0.000 1.186 253 D HN -0.138 nan 8.370 nan 0.000 0.461 254 Y N 0.364 120.768 120.300 0.173 0.000 2.615 254 Y HA 0.591 5.142 4.550 0.001 0.000 0.341 254 Y C -0.574 175.418 175.900 0.154 0.000 1.089 254 Y CA -1.129 57.112 58.100 0.234 0.000 1.049 254 Y CB 1.567 40.190 38.460 0.271 0.000 1.296 254 Y HN 0.180 nan 8.280 nan 0.000 0.470 255 I N 4.130 124.903 120.570 0.337 0.000 2.540 255 I HA 0.428 4.599 4.170 0.002 0.000 0.280 255 I C -1.105 175.129 176.117 0.194 0.000 1.083 255 I CA -0.408 61.013 61.300 0.202 0.000 1.080 255 I CB 1.024 39.106 38.000 0.137 0.000 1.205 255 I HN 0.505 nan 8.210 nan 0.000 0.459 256 I N 2.125 122.794 120.570 0.166 0.000 2.892 256 I HA 0.963 5.134 4.170 0.002 0.000 0.306 256 I C -0.440 175.749 176.117 0.119 0.000 1.078 256 I CA -0.803 60.593 61.300 0.161 0.000 1.032 256 I CB 2.256 40.382 38.000 0.211 0.000 1.229 256 I HN 0.449 nan 8.210 nan 0.000 0.435 257 A N 2.802 125.695 122.820 0.122 0.000 2.312 257 A HA 0.568 4.889 4.320 0.002 0.000 0.326 257 A C -0.014 177.643 177.584 0.122 0.000 1.172 257 A CA -0.522 51.591 52.037 0.127 0.000 0.821 257 A CB 1.213 20.304 19.000 0.152 0.000 1.166 257 A HN 0.807 nan 8.150 nan 0.000 0.493 258 S N 0.905 116.677 115.700 0.119 0.000 2.533 258 S HA 0.116 4.587 4.470 0.002 0.000 0.282 258 S C 0.948 175.631 174.600 0.138 0.000 1.304 258 S CA -0.154 58.124 58.200 0.130 0.000 1.063 258 S CB 0.260 63.562 63.200 0.171 0.000 0.881 258 S HN 0.634 nan 8.310 nan 0.000 0.493 259 K N 2.636 123.091 120.400 0.092 0.000 2.366 259 K HA 0.015 4.336 4.320 0.002 0.000 0.198 259 K C 0.537 177.139 176.600 0.005 0.000 1.044 259 K CA 0.634 56.950 56.287 0.047 0.000 0.973 259 K CB 0.072 32.587 32.500 0.024 0.000 0.767 259 K HN 0.603 nan 8.250 nan 0.000 0.475 260 D N 0.110 120.512 120.400 0.004 0.000 2.363 260 D HA -0.004 4.637 4.640 0.002 0.000 0.226 260 D C 0.326 176.330 176.300 -0.493 0.000 1.020 260 D CA 0.874 54.759 54.000 -0.191 0.000 0.892 260 D CB 0.238 40.918 40.800 -0.200 0.000 0.900 260 D HN 0.293 nan 8.370 nan 0.000 0.531 261 H N -0.743 118.291 119.070 -0.059 0.000 3.971 261 H HA 0.567 5.124 4.556 0.002 0.000 0.370 261 H C -0.268 174.983 175.328 -0.127 0.000 1.647 261 H CA -0.740 55.252 56.048 -0.093 0.000 1.211 261 H CB 0.076 29.784 29.762 -0.090 0.000 1.343 261 H HN -0.182 nan 8.280 nan 0.000 0.748 262 A N 0.867 123.628 122.820 -0.098 0.000 2.505 262 A HA 0.122 4.443 4.320 0.002 0.000 0.271 262 A C -0.581 176.931 177.584 -0.121 0.000 1.112 262 A CA -0.118 51.705 52.037 -0.356 0.000 0.781 262 A CB -1.172 17.132 19.000 -1.161 0.000 1.059 262 A HN 0.554 nan 8.150 nan 0.000 0.508 263 N N 3.622 122.324 118.700 0.004 0.000 2.408 263 N HA 0.420 5.161 4.740 0.002 0.000 0.257 263 N C -2.732 172.910 175.510 0.219 0.000 1.064 263 N CA -0.860 52.256 53.050 0.110 0.000 0.952 263 N CB 0.588 39.107 38.487 0.055 0.000 1.093 263 N HN 0.399 nan 8.380 nan 0.000 0.490 264 P HA 0.032 nan 4.420 nan 0.000 0.268 264 P C 0.466 177.851 177.300 0.141 0.000 1.204 264 P CA -0.169 63.078 63.100 0.245 0.000 0.768 264 P CB 0.718 32.484 31.700 0.110 0.000 0.842 265 S N 2.035 117.823 115.700 0.146 0.000 2.423 265 S HA -0.106 4.365 4.470 0.002 0.000 0.231 265 S C 0.267 174.970 174.600 0.172 0.000 1.014 265 S CA 0.735 59.012 58.200 0.128 0.000 0.965 265 S CB -0.550 62.720 63.200 0.117 0.000 0.785 265 S HN 0.560 nan 8.310 nan 0.000 0.495 266 Y N -0.159 120.148 120.300 0.012 0.000 2.401 266 Y HA 0.669 5.220 4.550 0.002 0.000 0.330 266 Y C -1.535 174.356 175.900 -0.015 0.000 1.071 266 Y CA -1.481 56.616 58.100 -0.006 0.000 1.049 266 Y CB 1.478 39.932 38.460 -0.010 0.000 1.239 266 Y HN 0.225 nan 8.280 nan 0.000 0.437 267 I N 6.241 126.420 120.570 -0.652 0.000 2.548 267 I HA 0.439 4.610 4.170 0.002 0.000 0.287 267 I C -1.705 174.027 176.117 -0.642 0.000 1.103 267 I CA -0.327 60.690 61.300 -0.472 0.000 1.049 267 I CB 1.419 39.301 38.000 -0.196 0.000 1.232 267 I HN 0.811 nan 8.210 nan 0.000 0.429 268 E N 6.587 126.503 120.200 -0.474 0.000 2.227 268 E HA 0.439 4.790 4.350 0.002 0.000 0.268 268 E C -1.330 175.220 176.600 -0.084 0.000 0.907 268 E CA -0.768 55.457 56.400 -0.293 0.000 0.786 268 E CB 1.757 31.398 29.700 -0.098 0.000 1.191 268 E HN 0.677 nan 8.360 nan 0.000 0.411 269 N N 3.481 122.169 118.700 -0.020 0.000 2.483 269 N HA 0.179 4.920 4.740 0.002 0.000 0.267 269 N C -1.353 174.273 175.510 0.193 0.000 0.998 269 N CA -0.449 52.677 53.050 0.125 0.000 0.918 269 N CB 1.573 40.216 38.487 0.260 0.000 1.215 269 N HN 0.260 nan 8.380 nan 0.000 0.500 270 K N 2.467 122.954 120.400 0.146 0.000 2.274 270 K HA 0.364 4.686 4.320 0.002 0.000 0.262 270 K C -1.009 175.655 176.600 0.106 0.000 0.961 270 K CA -0.550 55.820 56.287 0.138 0.000 0.833 270 K CB 1.263 33.823 32.500 0.100 0.000 1.102 270 K HN 0.120 nan 8.250 nan 0.000 0.436 271 V N 6.412 126.395 119.914 0.116 0.000 2.385 271 V HA 0.247 4.368 4.120 0.002 0.000 0.269 271 V C 0.160 176.248 176.094 -0.010 0.000 1.043 271 V CA -0.614 61.716 62.300 0.051 0.000 0.906 271 V CB 0.549 32.422 31.823 0.083 0.000 0.995 271 V HN 0.699 nan 8.190 nan 0.000 0.467 272 L N 4.595 125.760 121.223 -0.097 0.000 2.387 272 L HA 0.543 4.884 4.340 0.002 0.000 0.266 272 L C 0.350 176.962 176.870 -0.429 0.000 1.059 272 L CA -0.504 54.225 54.840 -0.185 0.000 0.801 272 L CB 1.001 42.971 42.059 -0.149 0.000 1.223 272 L HN 0.574 nan 8.230 nan 0.000 0.456 273 Q N 1.754 121.265 119.800 -0.481 0.000 2.928 273 Q HA 0.263 4.604 4.340 0.002 0.000 0.353 273 Q C -2.359 173.431 176.000 -0.350 0.000 0.870 273 Q CA -1.535 53.795 55.803 -0.789 0.000 0.963 273 Q CB 0.971 29.200 28.738 -0.849 0.000 1.419 273 Q HN 0.381 nan 8.270 nan 0.000 0.396 274 P HA 0.117 nan 4.420 nan 0.000 0.271 274 P C -0.596 176.811 177.300 0.179 0.000 1.216 274 P CA -0.184 62.922 63.100 0.010 0.000 0.776 274 P CB 1.126 32.755 31.700 -0.119 0.000 0.881 275 K N 1.370 121.880 120.400 0.184 0.000 2.207 275 K HA 0.381 4.702 4.320 0.002 0.000 0.255 275 K C 0.463 177.059 176.600 -0.006 0.000 0.941 275 K CA -0.511 55.828 56.287 0.087 0.000 0.825 275 K CB 2.028 34.557 32.500 0.047 0.000 1.119 275 K HN 0.606 nan 8.250 nan 0.000 0.430 276 S N 1.763 117.244 115.700 -0.365 0.000 2.693 276 S HA 0.606 5.077 4.470 0.002 0.000 0.276 276 S C -2.443 172.119 174.600 -0.064 0.000 1.192 276 S CA -1.295 56.572 58.200 -0.554 0.000 0.994 276 S CB 1.048 63.634 63.200 -1.023 0.000 1.012 276 S HN 0.199 nan 8.310 nan 0.000 0.550 277 P HA 0.165 nan 4.420 nan 0.000 0.269 277 P C -0.621 176.782 177.300 0.173 0.000 1.215 277 P CA -0.268 62.897 63.100 0.107 0.000 0.780 277 P CB 0.241 32.016 31.700 0.126 0.000 0.898 278 Q N 1.641 121.510 119.800 0.114 0.000 2.330 278 Q HA 0.133 4.474 4.340 0.002 0.000 0.279 278 Q C -0.489 175.630 176.000 0.198 0.000 1.024 278 Q CA 0.627 56.475 55.803 0.076 0.000 0.900 278 Q CB 0.455 29.191 28.738 -0.003 0.000 1.221 278 Q HN 0.549 nan 8.270 nan 0.000 0.396 279 W N 0.689 122.032 121.300 0.071 0.000 3.033 279 W HA 0.584 5.246 4.660 0.003 0.000 0.336 279 W C -1.063 175.535 176.519 0.131 0.000 1.173 279 W CA -1.092 56.308 57.345 0.092 0.000 1.185 279 W CB 0.722 30.246 29.460 0.106 0.000 1.425 279 W HN 0.611 nan 8.180 nan 0.000 0.536 280 T N -0.165 114.547 114.554 0.263 0.000 2.906 280 T HA 0.750 5.101 4.350 0.002 0.000 0.295 280 T C -0.633 174.211 174.700 0.241 0.000 1.061 280 T CA -0.596 61.573 62.100 0.115 0.000 1.000 280 T CB 1.721 70.595 68.868 0.009 0.000 1.103 280 T HN 1.103 nan 8.240 nan 0.000 0.486 281 V N -1.491 118.532 119.914 0.182 0.000 3.078 281 V HA 0.894 5.015 4.120 0.002 0.000 0.311 281 V C -0.651 175.480 176.094 0.062 0.000 1.138 281 V CA -0.869 61.523 62.300 0.154 0.000 1.007 281 V CB 1.751 33.695 31.823 0.201 0.000 1.045 281 V HN 1.063 nan 8.190 nan 0.000 0.432 282 T N 2.329 116.879 114.554 -0.005 0.000 2.792 282 T HA 0.648 5.000 4.350 0.002 0.000 0.280 282 T C -0.456 174.201 174.700 -0.072 0.000 0.990 282 T CA -0.223 61.846 62.100 -0.051 0.000 0.960 282 T CB 1.286 70.079 68.868 -0.125 0.000 0.939 282 T HN 1.016 nan 8.240 nan 0.000 0.439 283 S N 2.714 118.440 115.700 0.042 0.000 2.707 283 S HA 0.391 4.862 4.470 0.002 0.000 0.303 283 S C -1.037 173.689 174.600 0.210 0.000 1.132 283 S CA -0.694 57.526 58.200 0.033 0.000 1.046 283 S CB 0.118 63.400 63.200 0.137 0.000 1.004 283 S HN 0.834 nan 8.310 nan 0.000 0.483 284 W N 5.225 126.587 121.300 0.103 0.000 6.880 284 W HA -0.249 4.412 4.660 0.002 0.000 0.423 284 W C -0.105 176.662 176.519 0.414 0.000 1.695 284 W CA 0.335 57.834 57.345 0.257 0.000 1.126 284 W CB -2.141 27.465 29.460 0.243 0.000 2.925 284 W HN 0.819 nan 8.180 nan 0.000 1.530 285 F N -1.343 118.683 119.950 0.127 0.000 3.080 285 F HA -0.297 4.232 4.527 0.002 0.000 0.292 285 F C 0.893 176.710 175.800 0.027 0.000 0.891 285 F CA 1.430 59.471 58.000 0.068 0.000 1.086 285 F CB -1.728 37.328 39.000 0.093 0.000 1.095 285 F HN 0.398 nan 8.300 nan 0.000 0.633 286 Q N -0.041 119.811 119.800 0.086 0.000 2.296 286 Q HA 0.262 4.603 4.340 0.002 0.000 0.254 286 Q C -0.328 175.443 176.000 -0.381 0.000 0.936 286 Q CA -0.933 54.788 55.803 -0.136 0.000 0.834 286 Q CB 2.546 31.227 28.738 -0.096 0.000 1.340 286 Q HN 0.277 nan 8.270 nan 0.000 0.428 287 K N 2.458 122.621 120.400 -0.396 0.000 2.298 287 K HA 0.328 4.649 4.320 0.002 0.000 0.280 287 K C -1.440 174.796 176.600 -0.607 0.000 1.032 287 K CA 0.093 56.172 56.287 -0.347 0.000 0.958 287 K CB 0.567 32.943 32.500 -0.208 0.000 0.978 287 K HN 0.445 nan 8.250 nan 0.000 0.472 288 Y N 1.028 121.220 120.300 -0.180 0.000 2.425 288 Y HA 0.270 4.821 4.550 0.002 0.000 0.344 288 Y C -0.220 175.375 175.900 -0.508 0.000 0.969 288 Y CA -0.742 57.143 58.100 -0.358 0.000 1.052 288 Y CB 2.546 40.760 38.460 -0.409 0.000 1.215 288 Y HN 0.480 nan 8.280 nan 0.000 0.451 289 T N 3.105 117.335 114.554 -0.540 0.000 2.823 289 T HA 0.621 4.972 4.350 0.002 0.000 0.279 289 T C -1.324 172.799 174.700 -0.962 0.000 0.998 289 T CA -0.757 60.996 62.100 -0.577 0.000 0.994 289 T CB 0.575 69.244 68.868 -0.332 0.000 0.960 289 T HN 0.378 nan 8.240 nan 0.000 0.448 290 Y N 1.532 121.406 120.300 -0.710 0.000 2.581 290 Y HA 0.484 5.035 4.550 0.002 0.000 0.345 290 Y C 0.705 176.235 175.900 -0.618 0.000 1.036 290 Y CA -1.233 56.428 58.100 -0.730 0.000 1.042 290 Y CB 1.598 39.397 38.460 -1.101 0.000 1.289 290 Y HN 0.654 nan 8.280 nan 0.000 0.471 291 N N -0.425 118.234 118.700 -0.068 0.000 2.466 291 N HA 0.146 4.887 4.740 0.002 0.000 0.272 291 N C -1.477 174.090 175.510 0.095 0.000 1.455 291 N CA -0.185 52.877 53.050 0.019 0.000 0.875 291 N CB 0.510 38.989 38.487 -0.013 0.000 1.372 291 N HN 0.585 nan 8.380 nan 0.000 0.492 292 D N -0.070 120.480 120.400 0.250 0.000 2.575 292 D HA 0.218 4.859 4.640 0.002 0.000 0.236 292 D C 0.135 176.604 176.300 0.282 0.000 1.075 292 D CA -0.440 53.685 54.000 0.207 0.000 0.860 292 D CB 1.648 42.569 40.800 0.201 0.000 1.475 292 D HN -0.023 nan 8.370 nan 0.000 0.474 293 Y N 0.383 120.860 120.300 0.296 0.000 2.457 293 Y HA 0.032 4.583 4.550 0.002 0.000 0.292 293 Y C 1.465 177.430 175.900 0.109 0.000 1.125 293 Y CA 0.410 58.633 58.100 0.205 0.000 1.254 293 Y CB 0.584 39.204 38.460 0.266 0.000 1.012 293 Y HN 0.190 nan 8.280 nan 0.000 0.555 294 S N -1.134 114.720 115.700 0.257 0.000 2.615 294 S HA 0.100 4.571 4.470 0.002 0.000 0.268 294 S C -0.438 174.150 174.600 -0.021 0.000 1.146 294 S CA -0.345 57.914 58.200 0.098 0.000 0.818 294 S CB 0.548 63.756 63.200 0.012 0.000 1.111 294 S HN 0.283 nan 8.310 nan 0.000 0.465 295 D N 0.410 120.684 120.400 -0.209 0.000 2.347 295 D HA 0.025 4.666 4.640 0.002 0.000 0.215 295 D C 0.340 176.550 176.300 -0.150 0.000 0.976 295 D CA 0.775 54.612 54.000 -0.271 0.000 0.884 295 D CB -0.357 40.193 40.800 -0.417 0.000 0.915 295 D HN 0.564 nan 8.370 nan 0.000 0.526 296 H N -0.829 118.189 119.070 -0.086 0.000 2.533 296 H HA 0.280 4.837 4.556 0.002 0.000 0.343 296 H C -0.621 174.726 175.328 0.032 0.000 1.160 296 H CA -0.667 55.372 56.048 -0.015 0.000 1.218 296 H CB 1.356 31.169 29.762 0.085 0.000 1.566 296 H HN -0.012 nan 8.280 nan 0.000 0.522 297 Y N 1.701 122.096 120.300 0.159 0.000 2.376 297 Y HA 0.190 4.741 4.550 0.002 0.000 0.325 297 Y C -1.788 174.008 175.900 -0.173 0.000 1.199 297 Y CA -2.152 55.925 58.100 -0.038 0.000 1.206 297 Y CB 1.518 39.930 38.460 -0.080 0.000 1.229 297 Y HN 0.436 nan 8.280 nan 0.000 0.480 298 P HA 0.142 nan 4.420 nan 0.000 0.281 298 P C -1.127 176.091 177.300 -0.136 0.000 1.249 298 P CA -0.223 62.616 63.100 -0.434 0.000 0.810 298 P CB 1.962 33.215 31.700 -0.745 0.000 1.008 299 V N 2.394 122.280 119.914 -0.047 0.000 2.384 299 V HA 0.290 4.411 4.120 0.002 0.000 0.287 299 V C 0.367 176.483 176.094 0.037 0.000 1.020 299 V CA -0.454 61.849 62.300 0.006 0.000 0.850 299 V CB 1.197 33.034 31.823 0.022 0.000 0.987 299 V HN 0.586 nan 8.190 nan 0.000 0.436 300 E N 3.522 123.752 120.200 0.050 0.000 2.133 300 E HA 0.694 5.045 4.350 0.002 0.000 0.274 300 E C -0.509 176.132 176.600 0.070 0.000 0.930 300 E CA -0.523 55.913 56.400 0.061 0.000 0.770 300 E CB 1.507 31.244 29.700 0.063 0.000 1.104 300 E HN 0.836 nan 8.360 nan 0.000 0.403 301 A N 3.584 126.442 122.820 0.063 0.000 2.317 301 A HA 0.543 4.864 4.320 0.002 0.000 0.327 301 A C -0.521 177.089 177.584 0.045 0.000 1.178 301 A CA -0.557 51.511 52.037 0.052 0.000 0.817 301 A CB 1.644 20.674 19.000 0.050 0.000 1.189 301 A HN 0.569 nan 8.150 nan 0.000 0.489 302 T N 2.633 117.211 114.554 0.040 0.000 2.791 302 T HA 0.537 4.888 4.350 0.002 0.000 0.288 302 T C -0.752 173.966 174.700 0.030 0.000 0.999 302 T CA 0.097 62.235 62.100 0.065 0.000 0.952 302 T CB 0.225 69.178 68.868 0.141 0.000 0.938 302 T HN 0.373 nan 8.240 nan 0.000 0.444 303 I N 2.510 123.077 120.570 -0.005 0.000 2.389 303 I HA 0.363 4.534 4.170 0.002 0.000 0.288 303 I C 0.456 176.528 176.117 -0.075 0.000 0.999 303 I CA -0.397 60.863 61.300 -0.067 0.000 1.129 303 I CB 1.927 39.837 38.000 -0.150 0.000 1.288 303 I HN 0.478 nan 8.210 nan 0.000 0.444 304 S N 7.226 122.927 115.700 0.001 0.000 2.499 304 S HA 0.642 5.113 4.470 0.002 0.000 0.275 304 S C -0.067 174.467 174.600 -0.111 0.000 1.257 304 S CA -0.389 57.813 58.200 0.004 0.000 1.050 304 S CB 0.172 63.443 63.200 0.118 0.000 0.937 304 S HN 0.492 nan 8.310 nan 0.000 0.490 305 M N 0.000 119.514 119.600 -0.143 0.000 2.572 305 M HA 0.000 4.481 4.480 0.002 0.000 0.227 305 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 305 M CB 0.000 32.432 32.600 -0.280 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411