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 2v84_1_A DATA FIRST_RESID 7 DATA SEQUENCE DVLYLYNWTY YTPTSLIKKF EQQYNVQVVY DDYASNEDMF AKLSIGASGY DATA SEQUENCE DLVVPSGDFV SIMKRKHLLE KIDLSKIPNV QFIKESVRAR IAYDPKMEYS DATA SEQUENCE VPYYLGAAGI AVNKKAVPSY ARTWSIFSRK DLAYRMSMMD DMREVMGAAL DATA SEQUENCE ASLGYNVNTK NEQELAQAAI LVTDHWKPNL VKFDSDGYAK SFASGDFVVA DATA SEQUENCE HGFAEAFFAE TPEAMHEHID FFIPQDVASP VYVDSFCIPK GARNRDLAHA DATA SEQUENCE FINFFLEPAH YAEFLDTFGF PSTIHREAAA YQKKTPYYSE HDLERGTLKT DATA SEQUENCE DVGAAIEHYN AHWNAVRFR 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.343 176.300 0.071 0.000 2.045 7 D CA 0.000 54.032 54.000 0.054 0.000 0.868 7 D CB 0.000 40.825 40.800 0.041 0.000 0.688 8 V N 2.117 122.091 119.914 0.101 0.000 2.540 8 V HA 0.571 4.741 4.120 0.083 0.000 0.302 8 V C -1.346 174.857 176.094 0.181 0.000 1.035 8 V CA -0.774 61.599 62.300 0.122 0.000 0.873 8 V CB 2.156 34.045 31.823 0.111 0.000 0.992 8 V HN 0.051 nan 8.190 nan 0.000 0.428 9 L N 7.592 128.906 121.223 0.152 0.000 2.264 9 L HA 0.559 4.948 4.340 0.083 0.000 0.289 9 L C -1.230 175.716 176.870 0.126 0.000 1.044 9 L CA 0.031 54.959 54.840 0.147 0.000 0.807 9 L CB 1.102 43.212 42.059 0.085 0.000 1.192 9 L HN 0.667 nan 8.230 nan 0.000 0.425 10 Y N 6.057 126.365 120.300 0.013 0.000 2.595 10 Y HA 0.372 4.969 4.550 0.078 0.000 0.347 10 Y C -0.211 175.794 175.900 0.175 0.000 1.025 10 Y CA -0.320 57.827 58.100 0.079 0.000 1.295 10 Y CB 0.877 39.333 38.460 -0.006 0.000 1.147 10 Y HN 0.496 nan 8.280 nan 0.000 0.515 11 L N 4.848 126.171 121.223 0.167 0.000 2.292 11 L HA 0.392 4.782 4.340 0.083 0.000 0.284 11 L C -1.654 175.329 176.870 0.187 0.000 1.065 11 L CA -0.736 54.121 54.840 0.028 0.000 0.806 11 L CB 0.422 42.265 42.059 -0.359 0.000 1.175 11 L HN 0.419 nan 8.230 nan 0.000 0.431 12 Y N 5.856 126.079 120.300 -0.128 0.000 2.338 12 Y HA 0.563 5.161 4.550 0.080 0.000 0.328 12 Y C -0.581 175.271 175.900 -0.080 0.000 0.965 12 Y CA -0.810 57.148 58.100 -0.237 0.000 1.208 12 Y CB 0.845 38.830 38.460 -0.793 0.000 1.132 12 Y HN 0.846 nan 8.280 nan 0.000 0.469 13 N N 2.843 121.371 118.700 -0.287 0.000 2.972 13 N HA 0.326 5.116 4.740 0.083 0.000 0.262 13 N C -1.681 173.236 175.510 -0.988 0.000 1.478 13 N CA -0.736 51.982 53.050 -0.553 0.000 0.841 13 N CB 1.113 39.422 38.487 -0.297 0.000 1.512 13 N HN 0.396 nan 8.380 nan 0.000 0.548 14 W N 0.705 121.480 121.300 -0.876 0.000 2.158 14 W HA 0.200 4.908 4.660 0.080 0.000 0.339 14 W C 0.675 177.021 176.519 -0.289 0.000 1.294 14 W CA 0.109 57.045 57.345 -0.682 0.000 1.231 14 W CB -0.097 29.054 29.460 -0.516 0.000 1.143 14 W HN 0.216 nan 8.180 nan 0.000 0.571 15 T N 3.830 118.276 114.554 -0.180 0.000 2.905 15 T HA -0.125 4.275 4.350 0.083 0.000 0.299 15 T C -0.246 174.339 174.700 -0.193 0.000 1.024 15 T CA 0.621 62.462 62.100 -0.431 0.000 1.151 15 T CB -0.236 68.201 68.868 -0.718 0.000 0.987 15 T HN 0.515 nan 8.240 nan 0.000 0.535 16 Y N -0.950 119.474 120.300 0.207 0.000 4.784 16 Y HA -0.290 4.310 4.550 0.083 0.000 0.278 16 Y C 1.269 177.561 175.900 0.652 0.000 0.980 16 Y CA 0.696 59.014 58.100 0.364 0.000 1.845 16 Y CB -2.543 36.096 38.460 0.299 0.000 1.177 16 Y HN 0.737 nan 8.280 nan 0.000 0.460 17 Y N 1.561 122.171 120.300 0.516 0.000 2.224 17 Y HA -0.013 4.588 4.550 0.086 0.000 0.289 17 Y C 1.210 177.529 175.900 0.698 0.000 1.146 17 Y CA 1.698 60.076 58.100 0.463 0.000 1.182 17 Y CB -0.222 38.330 38.460 0.154 0.000 0.983 17 Y HN 0.153 nan 8.280 nan 0.000 0.524 18 T N 4.451 119.361 114.554 0.593 0.000 2.747 18 T HA 0.228 4.628 4.350 0.083 0.000 0.301 18 T C -2.613 172.457 174.700 0.616 0.000 0.952 18 T CA -1.379 61.035 62.100 0.524 0.000 0.983 18 T CB 0.993 69.955 68.868 0.156 0.000 0.930 18 T HN -0.016 nan 8.240 nan 0.000 0.494 19 P HA 0.058 nan 4.420 nan 0.000 0.262 19 P C 1.380 178.893 177.300 0.355 0.000 1.199 19 P CA -0.055 63.284 63.100 0.399 0.000 0.763 19 P CB 0.315 32.172 31.700 0.261 0.000 0.790 20 T N -0.127 114.617 114.554 0.317 0.000 2.760 20 T HA -0.248 4.152 4.350 0.083 0.000 0.269 20 T C 1.753 176.587 174.700 0.223 0.000 1.047 20 T CA 1.841 64.107 62.100 0.277 0.000 1.139 20 T CB -1.087 67.909 68.868 0.214 0.000 0.855 20 T HN 0.432 nan 8.240 nan 0.000 0.471 21 S N 2.063 117.868 115.700 0.175 0.000 2.383 21 S HA -0.009 4.511 4.470 0.083 0.000 0.229 21 S C 2.049 176.759 174.600 0.184 0.000 1.030 21 S CA 1.030 59.311 58.200 0.135 0.000 1.002 21 S CB -0.894 62.349 63.200 0.071 0.000 0.829 21 S HN 0.540 nan 8.310 nan 0.000 0.467 22 L N 0.383 121.760 121.223 0.255 0.000 2.109 22 L HA 0.120 4.510 4.340 0.083 0.000 0.207 22 L C 2.571 179.719 176.870 0.464 0.000 1.086 22 L CA 0.859 55.925 54.840 0.377 0.000 0.760 22 L CB -0.452 41.861 42.059 0.424 0.000 0.910 22 L HN 0.291 nan 8.230 nan 0.000 0.437 23 I N -0.140 120.675 120.570 0.409 0.000 2.179 23 I HA -0.305 3.915 4.170 0.083 0.000 0.242 23 I C 2.512 178.802 176.117 0.287 0.000 1.088 23 I CA 1.283 62.803 61.300 0.368 0.000 1.357 23 I CB -0.270 37.908 38.000 0.298 0.000 1.051 23 I HN 0.210 nan 8.210 nan 0.000 0.409 24 K N 0.931 121.466 120.400 0.225 0.000 2.074 24 K HA -0.234 4.136 4.320 0.083 0.000 0.209 24 K C 2.075 178.768 176.600 0.154 0.000 1.048 24 K CA 1.490 57.876 56.287 0.163 0.000 0.926 24 K CB -0.393 32.183 32.500 0.127 0.000 0.713 24 K HN 0.365 nan 8.250 nan 0.000 0.444 25 K N 0.211 120.730 120.400 0.197 0.000 2.057 25 K HA -0.109 4.261 4.320 0.083 0.000 0.206 25 K C 2.031 178.714 176.600 0.138 0.000 1.050 25 K CA 1.140 57.552 56.287 0.208 0.000 0.935 25 K CB -0.244 32.446 32.500 0.317 0.000 0.715 25 K HN 0.034 nan 8.250 nan 0.000 0.439 26 F N 2.371 122.184 119.950 -0.228 0.000 2.171 26 F HA -0.158 4.403 4.527 0.056 0.000 0.300 26 F C 1.856 177.644 175.800 -0.019 0.000 1.090 26 F CA 1.484 59.198 58.000 -0.477 0.000 1.293 26 F CB 0.084 38.724 39.000 -0.602 0.000 1.013 26 F HN 0.041 nan 8.300 nan 0.000 0.486 27 E N -0.441 119.818 120.200 0.099 0.000 2.047 27 E HA -0.256 4.144 4.350 0.083 0.000 0.191 27 E C 2.241 178.830 176.600 -0.018 0.000 0.987 27 E CA 1.218 57.644 56.400 0.042 0.000 0.799 27 E CB -0.293 29.470 29.700 0.106 0.000 0.752 27 E HN 0.520 nan 8.360 nan 0.000 0.449 28 Q N 0.509 120.312 119.800 0.004 0.000 2.079 28 Q HA -0.215 4.175 4.340 0.083 0.000 0.200 28 Q C 2.233 178.191 176.000 -0.070 0.000 0.974 28 Q CA 1.306 57.101 55.803 -0.013 0.000 0.840 28 Q CB 0.069 28.817 28.738 0.017 0.000 0.898 28 Q HN 0.263 nan 8.270 nan 0.000 0.430 29 Q N -0.715 119.018 119.800 -0.113 0.000 2.050 29 Q HA -0.181 4.209 4.340 0.083 0.000 0.202 29 Q C 0.772 176.507 176.000 -0.441 0.000 0.980 29 Q CA 1.561 57.205 55.803 -0.266 0.000 0.840 29 Q CB 0.009 28.575 28.738 -0.286 0.000 0.898 29 Q HN 0.417 nan 8.270 nan 0.000 0.424 30 Y N 0.112 120.238 120.300 -0.289 0.000 2.457 30 Y HA 0.228 4.846 4.550 0.115 0.000 0.263 30 Y C -0.106 175.676 175.900 -0.196 0.000 1.164 30 Y CA -0.272 57.651 58.100 -0.296 0.000 1.274 30 Y CB 0.508 38.632 38.460 -0.560 0.000 1.097 30 Y HN 0.142 nan 8.280 nan 0.000 0.523 31 N N 0.558 119.228 118.700 -0.050 0.000 2.705 31 N HA -0.147 4.642 4.740 0.083 0.000 0.255 31 N C -0.765 174.742 175.510 -0.006 0.000 1.008 31 N CA 1.106 54.143 53.050 -0.021 0.000 0.742 31 N CB -1.355 37.124 38.487 -0.013 0.000 0.906 31 N HN 0.304 nan 8.380 nan 0.000 0.541 32 V N -3.369 116.534 119.914 -0.018 0.000 3.164 32 V HA 0.768 4.938 4.120 0.083 0.000 0.313 32 V C 0.013 176.132 176.094 0.040 0.000 1.188 32 V CA -0.905 61.401 62.300 0.009 0.000 1.058 32 V CB 2.445 34.262 31.823 -0.010 0.000 1.110 32 V HN 0.101 nan 8.190 nan 0.000 0.453 33 Q N 0.006 119.843 119.800 0.063 0.000 2.413 33 Q HA 0.786 5.176 4.340 0.083 0.000 0.276 33 Q C -1.573 174.471 176.000 0.074 0.000 1.099 33 Q CA -0.860 54.983 55.803 0.066 0.000 0.814 33 Q CB 2.836 31.594 28.738 0.032 0.000 1.379 33 Q HN 0.697 nan 8.270 nan 0.000 0.436 34 V N 1.755 121.710 119.914 0.069 0.000 2.384 34 V HA 0.284 4.454 4.120 0.083 0.000 0.287 34 V C -0.400 175.681 176.094 -0.021 0.000 1.020 34 V CA -0.841 61.471 62.300 0.020 0.000 0.850 34 V CB 1.517 33.342 31.823 0.002 0.000 0.987 34 V HN 0.550 nan 8.190 nan 0.000 0.436 35 V N 5.946 125.779 119.914 -0.135 0.000 2.387 35 V HA 0.146 4.316 4.120 0.083 0.000 0.260 35 V C -0.373 175.744 176.094 0.039 0.000 1.054 35 V CA -0.305 61.893 62.300 -0.170 0.000 0.967 35 V CB 0.290 31.762 31.823 -0.586 0.000 1.036 35 V HN 0.750 nan 8.190 nan 0.000 0.481 36 Y N 4.950 125.230 120.300 -0.033 0.000 2.717 36 Y HA 0.443 5.046 4.550 0.089 0.000 0.329 36 Y C -0.074 175.865 175.900 0.064 0.000 1.017 36 Y CA -2.196 55.916 58.100 0.020 0.000 1.275 36 Y CB 0.391 38.854 38.460 0.006 0.000 1.109 36 Y HN 0.612 nan 8.280 nan 0.000 0.511 37 D N 5.277 125.954 120.400 0.463 0.000 2.277 37 D HA 0.116 4.806 4.640 0.083 0.000 0.249 37 D C -0.090 176.458 176.300 0.413 0.000 1.134 37 D CA 0.112 54.330 54.000 0.363 0.000 0.863 37 D CB 1.272 42.305 40.800 0.388 0.000 1.143 37 D HN 0.583 nan 8.370 nan 0.000 0.458 38 D N 0.859 121.299 120.400 0.066 0.000 2.340 38 D HA 0.331 5.020 4.640 0.083 0.000 0.251 38 D C -0.390 175.819 176.300 -0.150 0.000 1.080 38 D CA -0.510 53.385 54.000 -0.175 0.000 0.971 38 D CB 1.100 41.669 40.800 -0.385 0.000 1.137 38 D HN 0.375 nan 8.370 nan 0.000 0.475 39 Y N -3.998 116.052 120.300 -0.417 0.000 2.562 39 Y HA 0.625 5.223 4.550 0.079 0.000 0.345 39 Y C -0.117 175.455 175.900 -0.545 0.000 1.045 39 Y CA -1.398 56.401 58.100 -0.501 0.000 1.028 39 Y CB 1.599 39.591 38.460 -0.781 0.000 1.297 39 Y HN 0.391 nan 8.280 nan 0.000 0.463 40 A N 1.061 123.756 122.820 -0.208 0.000 2.308 40 A HA 0.539 4.909 4.320 0.083 0.000 0.217 40 A C 0.331 177.756 177.584 -0.264 0.000 1.216 40 A CA 0.706 52.641 52.037 -0.170 0.000 0.864 40 A CB -0.601 18.375 19.000 -0.040 0.000 0.902 40 A HN 1.183 nan 8.150 nan 0.000 0.499 41 S N -2.041 113.352 115.700 -0.512 0.000 2.567 41 S HA 0.277 4.796 4.470 0.083 0.000 0.270 41 S C -0.202 173.949 174.600 -0.749 0.000 1.152 41 S CA -0.593 57.272 58.200 -0.559 0.000 0.835 41 S CB 0.360 63.454 63.200 -0.176 0.000 1.115 41 S HN 0.019 nan 8.310 nan 0.000 0.459 42 N N 1.000 119.286 118.700 -0.690 0.000 2.381 42 N HA -0.020 4.770 4.740 0.083 0.000 0.182 42 N C 1.061 176.038 175.510 -0.889 0.000 1.025 42 N CA 1.236 53.691 53.050 -0.992 0.000 0.888 42 N CB -0.305 37.372 38.487 -1.351 0.000 0.965 42 N HN 0.714 nan 8.380 nan 0.000 0.438 43 E N 0.418 120.327 120.200 -0.483 0.000 2.152 43 E HA -0.068 4.332 4.350 0.083 0.000 0.192 43 E C 1.180 177.716 176.600 -0.106 0.000 0.983 43 E CA 0.714 57.023 56.400 -0.153 0.000 0.818 43 E CB 0.021 29.707 29.700 -0.024 0.000 0.758 43 E HN 0.254 nan 8.360 nan 0.000 0.467 44 D N -0.084 120.180 120.400 -0.227 0.000 2.103 44 D HA -0.111 4.579 4.640 0.083 0.000 0.199 44 D C 1.812 177.950 176.300 -0.271 0.000 0.978 44 D CA 0.680 54.569 54.000 -0.185 0.000 0.829 44 D CB -0.232 40.461 40.800 -0.178 0.000 0.981 44 D HN 0.103 nan 8.370 nan 0.000 0.464 45 M N 0.165 119.339 119.600 -0.709 0.000 2.073 45 M HA -0.211 4.319 4.480 0.083 0.000 0.258 45 M C 2.116 178.217 176.300 -0.331 0.000 1.070 45 M CA 1.398 56.150 55.300 -0.913 0.000 1.103 45 M CB -0.841 30.621 32.600 -1.897 0.000 1.321 45 M HN 0.028 nan 8.290 nan 0.000 0.405 46 F N 1.266 120.986 119.950 -0.382 0.000 2.126 46 F HA -0.158 4.420 4.527 0.085 0.000 0.299 46 F C 2.298 178.061 175.800 -0.062 0.000 1.096 46 F CA 2.244 60.160 58.000 -0.140 0.000 1.255 46 F CB -0.585 38.420 39.000 0.008 0.000 0.997 46 F HN 0.285 nan 8.300 nan 0.000 0.479 47 A N -0.144 122.727 122.820 0.085 0.000 1.940 47 A HA -0.265 4.105 4.320 0.083 0.000 0.219 47 A C 2.204 179.758 177.584 -0.050 0.000 1.176 47 A CA 2.025 54.086 52.037 0.041 0.000 0.631 47 A CB -0.780 18.260 19.000 0.067 0.000 0.814 47 A HN 0.460 nan 8.150 nan 0.000 0.446 48 K N -1.405 118.975 120.400 -0.034 0.000 2.217 48 K HA 0.026 4.396 4.320 0.083 0.000 0.202 48 K C 1.362 177.928 176.600 -0.056 0.000 1.051 48 K CA 0.819 57.098 56.287 -0.013 0.000 0.952 48 K CB -0.071 32.456 32.500 0.045 0.000 0.736 48 K HN 0.356 nan 8.250 nan 0.000 0.453 49 L N 0.682 121.822 121.223 -0.139 0.000 2.607 49 L HA 0.240 4.630 4.340 0.083 0.000 0.228 49 L C -0.354 176.322 176.870 -0.322 0.000 1.123 49 L CA 0.379 55.113 54.840 -0.176 0.000 0.890 49 L CB -0.076 41.896 42.059 -0.145 0.000 1.103 49 L HN -0.112 nan 8.230 nan 0.000 0.468 50 S N 0.433 115.890 115.700 -0.405 0.000 2.559 50 S HA 0.090 4.610 4.470 0.083 0.000 0.282 50 S C 0.421 174.908 174.600 -0.188 0.000 1.336 50 S CA -0.456 57.509 58.200 -0.392 0.000 1.037 50 S CB 0.024 63.094 63.200 -0.218 0.000 0.853 50 S HN 0.160 nan 8.310 nan 0.000 0.523 51 I N 2.691 123.183 120.570 -0.129 0.000 3.450 51 I HA -0.126 4.094 4.170 0.083 0.000 0.336 51 I C 1.373 177.459 176.117 -0.051 0.000 1.252 51 I CA 0.963 62.228 61.300 -0.058 0.000 1.427 51 I CB -0.872 37.118 38.000 -0.016 0.000 1.367 51 I HN 0.861 nan 8.210 nan 0.000 0.485 52 G N 4.237 113.007 108.800 -0.050 0.000 2.659 52 G HA2 0.593 4.603 3.960 0.083 0.000 0.197 52 G HA3 0.593 4.603 3.960 0.083 0.000 0.197 52 G C 0.138 175.009 174.900 -0.048 0.000 1.099 52 G CA 0.607 45.681 45.100 -0.044 0.000 0.759 52 G HN 0.854 nan 8.290 nan 0.000 0.715 53 A N 0.865 123.654 122.820 -0.053 0.000 2.497 53 A HA 0.666 5.036 4.320 0.083 0.000 0.280 53 A C 0.104 177.649 177.584 -0.065 0.000 1.065 53 A CA 0.161 52.167 52.037 -0.051 0.000 0.781 53 A CB 0.735 19.706 19.000 -0.048 0.000 1.289 53 A HN 0.920 nan 8.150 nan 0.000 0.415 54 S N 1.262 116.934 115.700 -0.046 0.000 2.626 54 S HA 0.503 5.022 4.470 0.083 0.000 0.257 54 S C 1.102 175.603 174.600 -0.165 0.000 1.288 54 S CA 0.282 58.449 58.200 -0.056 0.000 0.980 54 S CB 0.872 64.149 63.200 0.128 0.000 0.975 54 S HN 1.649 nan 8.310 nan 0.000 0.577 55 G N -1.083 107.486 108.800 -0.385 0.000 3.141 55 G HA2 0.261 4.271 3.960 0.083 0.000 0.218 55 G HA3 0.261 4.271 3.960 0.083 0.000 0.218 55 G C -0.402 174.153 174.900 -0.575 0.000 1.170 55 G CA -0.325 44.456 45.100 -0.531 0.000 0.769 55 G HN 0.589 nan 8.290 nan 0.000 0.546 56 Y N 0.396 120.619 120.300 -0.128 0.000 2.301 56 Y HA 0.254 4.850 4.550 0.077 0.000 0.328 56 Y C 1.121 177.017 175.900 -0.007 0.000 1.242 56 Y CA -0.675 57.417 58.100 -0.013 0.000 1.323 56 Y CB 1.192 39.679 38.460 0.045 0.000 1.266 56 Y HN -0.005 nan 8.280 nan 0.000 0.527 57 D N 0.985 121.511 120.400 0.212 0.000 2.338 57 D HA 0.150 4.839 4.640 0.083 0.000 0.208 57 D C -0.175 176.189 176.300 0.107 0.000 0.997 57 D CA 0.873 54.941 54.000 0.113 0.000 0.880 57 D CB 0.685 41.539 40.800 0.090 0.000 0.980 57 D HN 0.315 nan 8.370 nan 0.000 0.509 58 L N 0.528 121.838 121.223 0.145 0.000 2.422 58 L HA 0.515 4.905 4.340 0.083 0.000 0.264 58 L C -1.009 175.952 176.870 0.152 0.000 0.984 58 L CA -0.788 54.129 54.840 0.129 0.000 0.819 58 L CB 3.449 45.556 42.059 0.081 0.000 1.330 58 L HN -0.288 nan 8.230 nan 0.000 0.410 59 V N 2.643 122.646 119.914 0.148 0.000 3.159 59 V HA 0.601 4.771 4.120 0.083 0.000 0.308 59 V C -1.290 174.845 176.094 0.069 0.000 1.190 59 V CA -0.352 62.011 62.300 0.104 0.000 1.037 59 V CB 2.837 34.711 31.823 0.086 0.000 1.060 59 V HN 0.355 nan 8.190 nan 0.000 0.437 60 V N 5.495 125.428 119.914 0.032 0.000 2.383 60 V HA 0.414 4.584 4.120 0.083 0.000 0.261 60 V C -2.556 173.592 176.094 0.090 0.000 0.987 60 V CA -1.185 61.081 62.300 -0.057 0.000 0.853 60 V CB 0.885 32.490 31.823 -0.364 0.000 1.095 60 V HN 0.788 nan 8.190 nan 0.000 0.461 61 P HA 0.403 nan 4.420 nan 0.000 0.278 61 P C 0.044 177.406 177.300 0.103 0.000 1.258 61 P CA -0.168 62.980 63.100 0.080 0.000 0.811 61 P CB 0.952 32.707 31.700 0.091 0.000 1.063 62 S N -0.597 115.180 115.700 0.127 0.000 2.669 62 S HA 0.395 4.915 4.470 0.083 0.000 0.270 62 S C 1.683 176.271 174.600 -0.020 0.000 1.225 62 S CA -0.020 58.240 58.200 0.101 0.000 0.991 62 S CB 0.225 63.511 63.200 0.144 0.000 0.987 62 S HN 0.555 nan 8.310 nan 0.000 0.552 63 G N 1.022 109.731 108.800 -0.152 0.000 2.422 63 G HA2 -0.242 3.768 3.960 0.083 0.000 0.218 63 G HA3 -0.242 3.768 3.960 0.083 0.000 0.218 63 G C 1.092 175.738 174.900 -0.423 0.000 1.146 63 G CA 1.022 45.751 45.100 -0.620 0.000 0.769 63 G HN 0.900 nan 8.290 nan 0.000 0.547 64 D N 0.740 121.049 120.400 -0.152 0.000 2.144 64 D HA -0.132 4.558 4.640 0.083 0.000 0.199 64 D C 1.976 178.133 176.300 -0.238 0.000 0.984 64 D CA 0.664 54.559 54.000 -0.174 0.000 0.834 64 D CB -0.833 39.860 40.800 -0.178 0.000 0.955 64 D HN 0.366 nan 8.370 nan 0.000 0.465 65 F N 0.746 120.609 119.950 -0.146 0.000 2.456 65 F HA -0.012 4.564 4.527 0.082 0.000 0.298 65 F C 2.564 178.319 175.800 -0.076 0.000 1.104 65 F CA 0.286 58.227 58.000 -0.098 0.000 1.435 65 F CB -0.102 38.866 39.000 -0.054 0.000 1.078 65 F HN -0.162 nan 8.300 nan 0.000 0.546 66 V N -1.209 118.701 119.914 -0.007 0.000 2.358 66 V HA -0.288 3.882 4.120 0.083 0.000 0.246 66 V C 2.511 178.596 176.094 -0.016 0.000 1.047 66 V CA 2.075 64.363 62.300 -0.021 0.000 1.035 66 V CB -0.856 30.902 31.823 -0.109 0.000 0.658 66 V HN 0.407 nan 8.190 nan 0.000 0.452 67 S N -0.287 115.373 115.700 -0.066 0.000 2.356 67 S HA -0.157 4.363 4.470 0.083 0.000 0.223 67 S C 1.962 176.506 174.600 -0.094 0.000 1.032 67 S CA 1.696 59.876 58.200 -0.033 0.000 1.005 67 S CB -0.387 62.806 63.200 -0.011 0.000 0.867 67 S HN 0.483 nan 8.310 nan 0.000 0.449 68 I N 1.151 121.631 120.570 -0.150 0.000 2.151 68 I HA -0.258 3.961 4.170 0.083 0.000 0.243 68 I C 2.576 178.663 176.117 -0.049 0.000 1.080 68 I CA 1.802 63.001 61.300 -0.168 0.000 1.339 68 I CB -0.302 37.483 38.000 -0.358 0.000 1.039 68 I HN 0.378 nan 8.210 nan 0.000 0.409 69 M N -0.402 119.219 119.600 0.035 0.000 2.319 69 M HA -0.144 4.386 4.480 0.083 0.000 0.265 69 M C 2.189 178.451 176.300 -0.063 0.000 1.068 69 M CA 1.420 56.773 55.300 0.087 0.000 1.118 69 M CB -0.232 32.459 32.600 0.152 0.000 1.395 69 M HN 0.039 nan 8.290 nan 0.000 0.435 70 K N 0.268 120.584 120.400 -0.140 0.000 2.026 70 K HA -0.115 4.255 4.320 0.083 0.000 0.208 70 K C 2.049 178.412 176.600 -0.394 0.000 1.048 70 K CA 1.319 57.417 56.287 -0.316 0.000 0.929 70 K CB -0.054 32.261 32.500 -0.308 0.000 0.713 70 K HN 0.324 nan 8.250 nan 0.000 0.439 71 R N 0.590 120.907 120.500 -0.305 0.000 2.115 71 R HA -0.041 4.348 4.340 0.083 0.000 0.226 71 R C 1.721 177.725 176.300 -0.492 0.000 1.100 71 R CA 0.869 56.744 56.100 -0.375 0.000 0.980 71 R CB -0.007 30.174 30.300 -0.199 0.000 0.875 71 R HN 0.090 nan 8.270 nan 0.000 0.445 72 K N 0.084 120.321 120.400 -0.271 0.000 2.487 72 K HA 0.014 4.384 4.320 0.083 0.000 0.192 72 K C -0.480 176.095 176.600 -0.042 0.000 1.027 72 K CA 0.127 56.352 56.287 -0.102 0.000 1.054 72 K CB 0.196 32.730 32.500 0.058 0.000 0.824 72 K HN 0.305 nan 8.250 nan 0.000 0.510 73 H N -0.612 118.441 119.070 -0.028 0.000 2.826 73 H HA -0.143 4.462 4.556 0.081 0.000 0.306 73 H C 0.416 175.738 175.328 -0.009 0.000 1.235 73 H CA 0.329 56.358 56.048 -0.031 0.000 1.150 73 H CB -1.555 28.202 29.762 -0.008 0.000 1.409 73 H HN 0.088 nan 8.280 nan 0.000 0.420 74 L N -0.154 121.095 121.223 0.044 0.000 2.607 74 L HA 0.249 4.639 4.340 0.083 0.000 0.228 74 L C 1.026 177.933 176.870 0.061 0.000 1.123 74 L CA 0.909 55.767 54.840 0.029 0.000 0.890 74 L CB 0.378 42.419 42.059 -0.029 0.000 1.103 74 L HN 0.198 nan 8.230 nan 0.000 0.468 75 L N -1.005 120.280 121.223 0.103 0.000 2.341 75 L HA 0.425 4.815 4.340 0.083 0.000 0.267 75 L C -0.102 176.966 176.870 0.330 0.000 1.009 75 L CA -0.669 54.288 54.840 0.194 0.000 0.819 75 L CB 2.205 44.394 42.059 0.217 0.000 1.323 75 L HN -0.053 nan 8.230 nan 0.000 0.425 76 E N 1.423 121.789 120.200 0.276 0.000 2.214 76 E HA 0.313 4.713 4.350 0.083 0.000 0.274 76 E C -0.959 175.703 176.600 0.103 0.000 0.977 76 E CA -0.916 55.610 56.400 0.211 0.000 0.827 76 E CB 1.913 31.684 29.700 0.117 0.000 1.130 76 E HN 0.358 nan 8.360 nan 0.000 0.394 77 K N 1.763 122.099 120.400 -0.106 0.000 2.485 77 K HA 0.113 4.483 4.320 0.083 0.000 0.277 77 K C -0.033 176.503 176.600 -0.106 0.000 0.990 77 K CA 0.366 56.428 56.287 -0.374 0.000 0.994 77 K CB 0.396 32.702 32.500 -0.324 0.000 0.906 77 K HN 0.340 nan 8.250 nan 0.000 0.488 78 I N 1.852 122.367 120.570 -0.093 0.000 2.385 78 I HA 0.015 4.235 4.170 0.083 0.000 0.294 78 I C 0.090 176.288 176.117 0.136 0.000 0.988 78 I CA -0.602 60.746 61.300 0.079 0.000 1.265 78 I CB 1.360 39.372 38.000 0.020 0.000 1.388 78 I HN 0.535 nan 8.210 nan 0.000 0.480 79 D N 6.623 127.220 120.400 0.327 0.000 2.441 79 D HA 0.197 4.887 4.640 0.083 0.000 0.221 79 D C 0.777 177.127 176.300 0.082 0.000 1.156 79 D CA -0.095 53.945 54.000 0.068 0.000 0.896 79 D CB 0.795 41.510 40.800 -0.142 0.000 1.028 79 D HN 0.416 nan 8.370 nan 0.000 0.509 80 L N 2.449 123.702 121.223 0.051 0.000 2.465 80 L HA -0.103 4.287 4.340 0.083 0.000 0.224 80 L C 2.266 179.142 176.870 0.011 0.000 1.145 80 L CA 0.687 55.554 54.840 0.045 0.000 0.834 80 L CB -0.356 41.713 42.059 0.016 0.000 0.944 80 L HN 0.376 nan 8.230 nan 0.000 0.451 81 S N -0.588 115.102 115.700 -0.016 0.000 2.474 81 S HA -0.141 4.379 4.470 0.083 0.000 0.235 81 S C 1.691 176.273 174.600 -0.031 0.000 0.997 81 S CA 0.635 58.817 58.200 -0.031 0.000 0.949 81 S CB -0.166 63.010 63.200 -0.040 0.000 0.766 81 S HN 0.424 nan 8.310 nan 0.000 0.517 82 K N 0.520 120.898 120.400 -0.036 0.000 2.404 82 K HA 0.364 4.734 4.320 0.083 0.000 0.194 82 K C -0.170 176.463 176.600 0.055 0.000 1.023 82 K CA 0.209 56.480 56.287 -0.027 0.000 1.094 82 K CB 0.145 32.547 32.500 -0.163 0.000 0.841 82 K HN 0.478 nan 8.250 nan 0.000 0.523 83 I N 1.720 122.322 120.570 0.053 0.000 2.956 83 I HA 0.115 4.334 4.170 0.083 0.000 0.311 83 I C -1.940 174.169 176.117 -0.013 0.000 1.436 83 I CA -1.508 59.820 61.300 0.046 0.000 0.872 83 I CB 1.217 39.257 38.000 0.066 0.000 2.099 83 I HN -0.167 nan 8.210 nan 0.000 0.624 84 P HA -0.144 nan 4.420 nan 0.000 0.219 84 P C 0.815 177.990 177.300 -0.208 0.000 1.146 84 P CA 1.392 64.432 63.100 -0.100 0.000 0.808 84 P CB 0.121 31.774 31.700 -0.078 0.000 0.779 85 N N -0.322 118.279 118.700 -0.164 0.000 2.571 85 N HA -0.048 4.742 4.740 0.083 0.000 0.189 85 N C 1.657 177.029 175.510 -0.231 0.000 1.154 85 N CA 0.164 53.058 53.050 -0.259 0.000 0.907 85 N CB -0.880 37.659 38.487 0.087 0.000 0.977 85 N HN 0.026 nan 8.380 nan 0.000 0.449 86 V N 1.833 121.655 119.914 -0.152 0.000 2.688 86 V HA -0.275 3.894 4.120 0.083 0.000 0.256 86 V C 2.415 178.396 176.094 -0.189 0.000 1.084 86 V CA 1.685 63.921 62.300 -0.106 0.000 1.103 86 V CB -0.416 31.380 31.823 -0.044 0.000 0.688 86 V HN 0.488 nan 8.190 nan 0.000 0.480 87 Q N -0.884 118.710 119.800 -0.343 0.000 2.234 87 Q HA -0.218 4.172 4.340 0.083 0.000 0.206 87 Q C 1.609 177.401 176.000 -0.347 0.000 0.980 87 Q CA 2.251 57.823 55.803 -0.385 0.000 0.869 87 Q CB -0.561 27.859 28.738 -0.530 0.000 0.912 87 Q HN 0.529 nan 8.270 nan 0.000 0.436 88 F N 0.731 120.532 119.950 -0.249 0.000 2.811 88 F HA 0.212 4.788 4.527 0.082 0.000 0.301 88 F C 0.426 175.955 175.800 -0.453 0.000 1.151 88 F CA -0.776 56.949 58.000 -0.459 0.000 1.412 88 F CB 0.040 38.510 39.000 -0.883 0.000 1.113 88 F HN 0.065 nan 8.300 nan 0.000 0.579 89 I N 1.720 122.215 120.570 -0.125 0.000 2.436 89 I HA -0.008 4.212 4.170 0.083 0.000 0.289 89 I C 0.711 176.799 176.117 -0.048 0.000 1.083 89 I CA -0.520 60.731 61.300 -0.082 0.000 1.372 89 I CB -0.089 37.890 38.000 -0.036 0.000 1.408 89 I HN -0.020 nan 8.210 nan 0.000 0.516 90 K N 4.270 124.653 120.400 -0.028 0.000 2.527 90 K HA -0.125 4.245 4.320 0.083 0.000 0.278 90 K C 1.130 177.728 176.600 -0.004 0.000 0.981 90 K CA 0.109 56.393 56.287 -0.005 0.000 1.009 90 K CB 0.783 33.290 32.500 0.011 0.000 0.895 90 K HN 0.397 nan 8.250 nan 0.000 0.493 91 E N 1.830 122.030 120.200 0.000 0.000 2.118 91 E HA -0.187 4.212 4.350 0.083 0.000 0.195 91 E C 1.500 178.102 176.600 0.003 0.000 0.992 91 E CA 2.134 58.534 56.400 -0.001 0.000 0.804 91 E CB -0.049 29.653 29.700 0.003 0.000 0.741 91 E HN 0.623 nan 8.360 nan 0.000 0.458 92 S N -1.009 114.697 115.700 0.011 0.000 2.402 92 S HA -0.107 4.412 4.470 0.083 0.000 0.229 92 S C 2.116 176.722 174.600 0.010 0.000 1.021 92 S CA 1.102 59.311 58.200 0.014 0.000 0.974 92 S CB -0.492 62.721 63.200 0.022 0.000 0.800 92 S HN 0.125 nan 8.310 nan 0.000 0.484 93 V N 2.482 122.400 119.914 0.008 0.000 2.379 93 V HA -0.078 4.092 4.120 0.083 0.000 0.245 93 V C 2.845 178.937 176.094 -0.002 0.000 1.044 93 V CA 1.681 63.987 62.300 0.009 0.000 1.036 93 V CB -0.748 31.085 31.823 0.017 0.000 0.664 93 V HN 0.441 nan 8.190 nan 0.000 0.453 94 R N 0.605 121.099 120.500 -0.009 0.000 2.103 94 R HA -0.210 4.180 4.340 0.083 0.000 0.242 94 R C 2.387 178.665 176.300 -0.036 0.000 1.142 94 R CA 1.663 57.748 56.100 -0.025 0.000 0.960 94 R CB -0.691 29.596 30.300 -0.021 0.000 0.858 94 R HN 0.537 nan 8.270 nan 0.000 0.439 95 A N 1.177 123.985 122.820 -0.020 0.000 1.969 95 A HA -0.141 4.228 4.320 0.083 0.000 0.218 95 A C 2.022 179.593 177.584 -0.021 0.000 1.169 95 A CA 1.139 53.165 52.037 -0.018 0.000 0.635 95 A CB -0.252 18.747 19.000 -0.003 0.000 0.810 95 A HN 0.243 nan 8.150 nan 0.000 0.445 96 R N -0.234 120.257 120.500 -0.015 0.000 2.200 96 R HA 0.110 4.500 4.340 0.083 0.000 0.208 96 R C 0.761 177.043 176.300 -0.029 0.000 1.033 96 R CA 0.876 56.976 56.100 -0.001 0.000 1.000 96 R CB -0.426 29.889 30.300 0.026 0.000 0.906 96 R HN 0.744 nan 8.270 nan 0.000 0.462 97 I N -1.556 118.945 120.570 -0.116 0.000 2.293 97 I HA 0.273 4.493 4.170 0.083 0.000 0.280 97 I C 1.082 176.871 176.117 -0.547 0.000 1.075 97 I CA -0.199 60.871 61.300 -0.384 0.000 1.702 97 I CB 0.674 38.424 38.000 -0.417 0.000 1.477 97 I HN -0.133 nan 8.210 nan 0.000 0.733 98 A N 3.063 125.725 122.820 -0.263 0.000 2.172 98 A HA -0.135 4.234 4.320 0.083 0.000 0.216 98 A C 1.903 179.409 177.584 -0.130 0.000 1.154 98 A CA 1.159 53.106 52.037 -0.150 0.000 0.701 98 A CB -0.793 18.188 19.000 -0.030 0.000 0.789 98 A HN 0.885 nan 8.150 nan 0.000 0.465 99 Y N -1.780 118.542 120.300 0.037 0.000 2.421 99 Y HA 0.236 4.834 4.550 0.080 0.000 0.292 99 Y C 0.548 176.478 175.900 0.051 0.000 1.136 99 Y CA 0.658 58.777 58.100 0.032 0.000 1.255 99 Y CB -0.241 38.238 38.460 0.032 0.000 0.991 99 Y HN 0.264 nan 8.280 nan 0.000 0.552 100 D N -0.138 120.069 120.400 -0.321 0.000 3.250 100 D HA 0.165 4.855 4.640 0.083 0.000 0.252 100 D C -2.276 173.934 176.300 -0.149 0.000 1.342 100 D CA -1.439 52.524 54.000 -0.061 0.000 0.807 100 D CB 0.572 41.495 40.800 0.205 0.000 1.449 100 D HN -0.041 nan 8.370 nan 0.000 0.610 101 P HA -0.119 nan 4.420 nan 0.000 0.220 101 P C 0.617 177.886 177.300 -0.052 0.000 1.148 101 P CA 0.778 63.809 63.100 -0.114 0.000 0.803 101 P CB 0.340 31.995 31.700 -0.075 0.000 0.782 102 K N -0.850 119.542 120.400 -0.013 0.000 2.372 102 K HA 0.291 4.660 4.320 0.083 0.000 0.200 102 K C 0.618 177.228 176.600 0.017 0.000 1.022 102 K CA -0.208 56.080 56.287 0.002 0.000 1.125 102 K CB -0.164 32.342 32.500 0.010 0.000 0.855 102 K HN -0.049 nan 8.250 nan 0.000 0.524 103 M N 0.657 120.278 119.600 0.034 0.000 2.461 103 M HA -0.272 4.258 4.480 0.083 0.000 0.203 103 M C 0.810 177.150 176.300 0.066 0.000 0.428 103 M CA 0.725 56.069 55.300 0.073 0.000 0.509 103 M CB -1.424 31.213 32.600 0.062 0.000 1.851 103 M HN 0.273 nan 8.290 nan 0.000 0.834 104 E N -0.260 119.979 120.200 0.065 0.000 2.274 104 E HA -0.104 4.296 4.350 0.083 0.000 0.194 104 E C 0.908 177.374 176.600 -0.223 0.000 0.996 104 E CA 1.285 57.644 56.400 -0.069 0.000 0.840 104 E CB 0.279 29.947 29.700 -0.054 0.000 0.772 104 E HN 0.780 nan 8.360 nan 0.000 0.491 105 Y N -0.817 119.546 120.300 0.105 0.000 2.610 105 Y HA 0.230 4.834 4.550 0.089 0.000 0.254 105 Y C -0.283 175.700 175.900 0.139 0.000 1.110 105 Y CA -0.108 58.060 58.100 0.114 0.000 1.238 105 Y CB 1.384 39.914 38.460 0.117 0.000 1.322 105 Y HN -0.018 nan 8.280 nan 0.000 0.547 106 S N -0.728 115.137 115.700 0.276 0.000 2.547 106 S HA 0.776 5.296 4.470 0.083 0.000 0.270 106 S C -1.507 173.244 174.600 0.251 0.000 1.150 106 S CA -0.738 57.632 58.200 0.284 0.000 0.850 106 S CB 1.962 65.382 63.200 0.366 0.000 1.118 106 S HN -0.194 nan 8.310 nan 0.000 0.461 107 V N 2.306 122.395 119.914 0.291 0.000 2.577 107 V HA 0.542 4.712 4.120 0.083 0.000 0.303 107 V C -2.634 173.666 176.094 0.343 0.000 1.042 107 V CA -2.092 60.379 62.300 0.285 0.000 0.872 107 V CB 1.818 33.809 31.823 0.281 0.000 0.998 107 V HN 0.805 nan 8.190 nan 0.000 0.423 108 P HA 0.028 nan 4.420 nan 0.000 0.264 108 P C -0.522 176.974 177.300 0.327 0.000 1.183 108 P CA 0.535 63.805 63.100 0.283 0.000 0.763 108 P CB 0.510 32.336 31.700 0.210 0.000 0.807 109 Y N 3.607 123.987 120.300 0.133 0.000 2.506 109 Y HA 0.287 4.884 4.550 0.078 0.000 0.287 109 Y C -0.091 176.061 175.900 0.420 0.000 1.147 109 Y CA 0.679 58.805 58.100 0.042 0.000 1.241 109 Y CB 0.453 38.644 38.460 -0.448 0.000 1.279 109 Y HN 0.335 nan 8.280 nan 0.000 0.527 110 Y N 0.096 120.701 120.300 0.508 0.000 2.573 110 Y HA 0.458 5.057 4.550 0.081 0.000 0.328 110 Y C -2.292 173.788 175.900 0.300 0.000 1.170 110 Y CA -1.958 56.436 58.100 0.490 0.000 1.078 110 Y CB 1.100 39.960 38.460 0.666 0.000 1.341 110 Y HN -0.082 nan 8.280 nan 0.000 0.459 111 L N 5.083 125.781 121.223 -0.876 0.000 2.381 111 L HA 0.979 5.369 4.340 0.083 0.000 0.274 111 L C -0.461 175.657 176.870 -1.253 0.000 0.988 111 L CA -0.091 54.299 54.840 -0.751 0.000 0.824 111 L CB 1.431 43.282 42.059 -0.347 0.000 1.263 111 L HN 0.901 nan 8.230 nan 0.000 0.410 112 G N 2.900 110.930 108.800 -1.282 0.000 2.815 112 G HA2 0.868 4.878 3.960 0.083 0.000 0.305 112 G HA3 0.868 4.878 3.960 0.083 0.000 0.305 112 G C -2.005 172.426 174.900 -0.782 0.000 1.277 112 G CA -0.120 44.532 45.100 -0.747 0.000 0.795 112 G HN 0.902 nan 8.290 nan 0.000 0.528 113 A N -1.598 121.083 122.820 -0.233 0.000 2.589 113 A HA 0.900 5.270 4.320 0.083 0.000 0.296 113 A C -0.057 177.761 177.584 0.390 0.000 1.062 113 A CA 0.260 52.342 52.037 0.075 0.000 0.686 113 A CB 1.010 20.017 19.000 0.013 0.000 1.282 113 A HN 2.297 nan 8.150 nan 0.000 0.404 114 A N 0.333 123.471 122.820 0.530 0.000 2.406 114 A HA 0.764 5.134 4.320 0.083 0.000 0.243 114 A C 0.815 178.608 177.584 0.349 0.000 1.082 114 A CA 0.689 52.935 52.037 0.348 0.000 0.786 114 A CB 0.226 19.184 19.000 -0.070 0.000 1.029 114 A HN 2.409 nan 8.150 nan 0.000 0.495 115 G N -0.892 108.094 108.800 0.310 0.000 2.896 115 G HA2 0.572 4.581 3.960 0.083 0.000 0.247 115 G HA3 0.572 4.581 3.960 0.083 0.000 0.247 115 G C -1.160 173.535 174.900 -0.341 0.000 1.187 115 G CA -0.610 44.368 45.100 -0.203 0.000 0.837 115 G HN 0.740 nan 8.290 nan 0.000 0.559 116 I N 0.774 120.680 120.570 -1.106 0.000 2.498 116 I HA 0.617 4.837 4.170 0.083 0.000 0.290 116 I C 0.012 175.353 176.117 -1.294 0.000 1.032 116 I CA -0.950 59.740 61.300 -1.017 0.000 1.073 116 I CB 2.312 39.548 38.000 -1.274 0.000 1.251 116 I HN 0.597 nan 8.210 nan 0.000 0.426 117 A N 6.015 128.200 122.820 -1.058 0.000 2.292 117 A HA 0.829 5.199 4.320 0.083 0.000 0.319 117 A C -0.745 176.407 177.584 -0.720 0.000 1.206 117 A CA -0.493 50.842 52.037 -1.170 0.000 0.835 117 A CB 1.138 18.661 19.000 -2.462 0.000 1.164 117 A HN 0.451 nan 8.150 nan 0.000 0.505 118 V N 3.058 122.747 119.914 -0.375 0.000 2.540 118 V HA 0.280 4.450 4.120 0.083 0.000 0.302 118 V C -0.169 175.973 176.094 0.079 0.000 1.035 118 V CA -0.985 61.197 62.300 -0.196 0.000 0.873 118 V CB 1.916 33.394 31.823 -0.575 0.000 0.992 118 V HN 0.925 nan 8.190 nan 0.000 0.428 119 N N 4.043 122.826 118.700 0.139 0.000 2.415 119 N HA 0.171 4.961 4.740 0.083 0.000 0.250 119 N C 0.894 176.412 175.510 0.013 0.000 1.127 119 N CA 0.066 53.139 53.050 0.038 0.000 0.945 119 N CB 0.839 39.188 38.487 -0.231 0.000 1.196 119 N HN 0.608 nan 8.380 nan 0.000 0.499 120 K N 2.521 122.983 120.400 0.103 0.000 2.283 120 K HA -0.118 4.251 4.320 0.083 0.000 0.202 120 K C 1.551 178.240 176.600 0.148 0.000 1.048 120 K CA 0.908 57.293 56.287 0.164 0.000 0.948 120 K CB 0.265 32.900 32.500 0.226 0.000 0.742 120 K HN 0.624 nan 8.250 nan 0.000 0.458 121 K N 0.104 120.577 120.400 0.122 0.000 2.167 121 K HA 0.057 4.427 4.320 0.083 0.000 0.203 121 K C 1.959 178.573 176.600 0.024 0.000 1.052 121 K CA 1.119 57.453 56.287 0.077 0.000 0.956 121 K CB 0.056 32.571 32.500 0.026 0.000 0.735 121 K HN -0.027 nan 8.250 nan 0.000 0.451 122 A N 1.384 124.200 122.820 -0.006 0.000 2.030 122 A HA 0.163 4.533 4.320 0.083 0.000 0.215 122 A C 0.768 178.353 177.584 0.001 0.000 1.164 122 A CA 0.296 52.320 52.037 -0.020 0.000 0.697 122 A CB 0.410 19.375 19.000 -0.058 0.000 0.827 122 A HN 0.100 nan 8.150 nan 0.000 0.457 123 V N 0.678 120.601 119.914 0.016 0.000 2.315 123 V HA 0.230 4.399 4.120 0.083 0.000 0.265 123 V C -2.280 173.920 176.094 0.177 0.000 1.019 123 V CA -0.881 61.448 62.300 0.048 0.000 0.824 123 V CB 1.130 32.920 31.823 -0.054 0.000 1.072 123 V HN 0.187 nan 8.190 nan 0.000 0.448 124 P HA -0.004 nan 4.420 nan 0.000 0.222 124 P C 0.668 178.047 177.300 0.132 0.000 1.153 124 P CA 0.970 64.159 63.100 0.150 0.000 0.798 124 P CB 0.453 32.197 31.700 0.074 0.000 0.796 125 S N -0.504 115.274 115.700 0.129 0.000 2.552 125 S HA 0.619 5.138 4.470 0.083 0.000 0.314 125 S C -1.438 173.224 174.600 0.103 0.000 1.099 125 S CA -0.680 57.525 58.200 0.007 0.000 1.070 125 S CB -0.012 63.174 63.200 -0.024 0.000 0.998 125 S HN 0.095 nan 8.310 nan 0.000 0.474 126 Y N 1.045 121.292 120.300 -0.090 0.000 2.604 126 Y HA 0.768 5.368 4.550 0.083 0.000 0.331 126 Y C -0.692 175.108 175.900 -0.167 0.000 1.158 126 Y CA -1.395 56.634 58.100 -0.118 0.000 1.056 126 Y CB 0.488 38.881 38.460 -0.112 0.000 1.330 126 Y HN 0.637 nan 8.280 nan 0.000 0.457 127 A N 2.261 125.035 122.820 -0.077 0.000 2.304 127 A HA 0.669 5.039 4.320 0.083 0.000 0.301 127 A C -0.141 177.332 177.584 -0.185 0.000 1.132 127 A CA -1.163 50.768 52.037 -0.177 0.000 0.819 127 A CB 0.580 19.506 19.000 -0.122 0.000 1.094 127 A HN 0.801 nan 8.150 nan 0.000 0.492 128 R N 1.537 121.799 120.500 -0.398 0.000 4.071 128 R HA 0.243 4.633 4.340 0.083 0.000 0.220 128 R C -0.372 175.712 176.300 -0.360 0.000 1.614 128 R CA 0.356 55.975 56.100 -0.802 0.000 1.505 128 R CB -0.342 29.271 30.300 -1.146 0.000 1.384 128 R HN 0.853 nan 8.270 nan 0.000 0.758 129 T N -4.668 109.788 114.554 -0.162 0.000 2.843 129 T HA 0.209 4.609 4.350 0.083 0.000 0.302 129 T C 0.560 175.129 174.700 -0.218 0.000 1.232 129 T CA -0.980 61.023 62.100 -0.161 0.000 1.009 129 T CB 0.853 69.689 68.868 -0.053 0.000 1.254 129 T HN 0.409 nan 8.240 nan 0.000 0.504 130 W N 0.860 122.150 121.300 -0.016 0.000 2.392 130 W HA 0.040 4.750 4.660 0.082 0.000 0.279 130 W C 2.541 178.916 176.519 -0.240 0.000 1.225 130 W CA 0.726 57.984 57.345 -0.144 0.000 1.233 130 W CB -0.312 29.114 29.460 -0.058 0.000 1.122 130 W HN 0.633 nan 8.180 nan 0.000 0.561 131 S N 0.603 116.399 115.700 0.159 0.000 2.595 131 S HA -0.127 4.393 4.470 0.083 0.000 0.235 131 S C 1.647 176.229 174.600 -0.030 0.000 0.974 131 S CA 0.608 58.919 58.200 0.184 0.000 0.942 131 S CB -0.470 62.844 63.200 0.190 0.000 0.766 131 S HN 0.306 nan 8.310 nan 0.000 0.536 132 I N 0.374 120.806 120.570 -0.229 0.000 2.454 132 I HA -0.179 4.040 4.170 0.083 0.000 0.254 132 I C 0.965 176.798 176.117 -0.473 0.000 1.156 132 I CA 1.279 62.358 61.300 -0.367 0.000 1.433 132 I CB -0.039 37.655 38.000 -0.510 0.000 1.082 132 I HN 0.216 nan 8.210 nan 0.000 0.432 133 F N 0.279 120.018 119.950 -0.351 0.000 2.748 133 F HA -0.043 4.533 4.527 0.083 0.000 0.299 133 F C 2.540 178.281 175.800 -0.099 0.000 1.154 133 F CA 0.821 58.593 58.000 -0.381 0.000 1.446 133 F CB -0.564 37.990 39.000 -0.743 0.000 1.112 133 F HN 0.182 nan 8.300 nan 0.000 0.584 134 S N -0.456 115.352 115.700 0.180 0.000 2.605 134 S HA 0.121 4.641 4.470 0.083 0.000 0.217 134 S C 0.770 175.445 174.600 0.125 0.000 0.958 134 S CA -0.495 57.887 58.200 0.303 0.000 0.919 134 S CB -0.353 63.084 63.200 0.396 0.000 0.780 134 S HN 0.177 nan 8.310 nan 0.000 0.507 135 R N 1.992 122.511 120.500 0.033 0.000 2.345 135 R HA 0.234 4.624 4.340 0.083 0.000 0.331 135 R C 0.795 177.082 176.300 -0.022 0.000 1.067 135 R CA -0.114 55.982 56.100 -0.007 0.000 0.962 135 R CB 0.391 30.662 30.300 -0.050 0.000 0.987 135 R HN 0.380 nan 8.270 nan 0.000 0.451 136 K N 1.579 121.972 120.400 -0.011 0.000 2.211 136 K HA -0.144 4.225 4.320 0.083 0.000 0.203 136 K C 1.227 177.796 176.600 -0.052 0.000 1.050 136 K CA 1.394 57.657 56.287 -0.040 0.000 0.945 136 K CB 0.147 32.640 32.500 -0.011 0.000 0.732 136 K HN 0.625 nan 8.250 nan 0.000 0.451 137 D N 0.763 121.146 120.400 -0.029 0.000 2.350 137 D HA -0.158 4.532 4.640 0.083 0.000 0.216 137 D C 1.266 177.550 176.300 -0.028 0.000 0.968 137 D CA 0.815 54.803 54.000 -0.019 0.000 0.894 137 D CB -0.051 40.745 40.800 -0.007 0.000 0.909 137 D HN 0.235 nan 8.370 nan 0.000 0.520 138 L N 0.074 121.267 121.223 -0.051 0.000 2.857 138 L HA 0.387 4.777 4.340 0.083 0.000 0.249 138 L C 0.951 177.766 176.870 -0.091 0.000 1.172 138 L CA -0.559 54.249 54.840 -0.053 0.000 0.980 138 L CB 0.257 42.278 42.059 -0.065 0.000 1.299 138 L HN -0.087 nan 8.230 nan 0.000 0.535 139 A N -0.510 122.205 122.820 -0.175 0.000 2.540 139 A HA 0.117 4.487 4.320 0.083 0.000 0.239 139 A C 0.180 177.531 177.584 -0.388 0.000 1.061 139 A CA 0.247 52.020 52.037 -0.440 0.000 0.758 139 A CB -0.496 18.094 19.000 -0.684 0.000 0.991 139 A HN 0.480 nan 8.150 nan 0.000 0.502 140 Y N -0.263 120.041 120.300 0.006 0.000 4.177 140 Y HA -0.220 4.380 4.550 0.083 0.000 0.227 140 Y C 1.022 176.950 175.900 0.048 0.000 1.154 140 Y CA 1.290 59.397 58.100 0.012 0.000 1.887 140 Y CB -2.138 36.338 38.460 0.026 0.000 1.594 140 Y HN 0.798 nan 8.280 nan 0.000 0.668 141 R N -0.859 119.699 120.500 0.097 0.000 2.592 141 R HA 0.492 4.882 4.340 0.083 0.000 0.439 141 R C -0.106 176.242 176.300 0.080 0.000 0.995 141 R CA -0.113 56.075 56.100 0.145 0.000 1.141 141 R CB 0.661 31.027 30.300 0.111 0.000 1.495 141 R HN 0.244 nan 8.270 nan 0.000 0.579 142 M N 0.325 119.875 119.600 -0.083 0.000 2.572 142 M HA 0.393 4.923 4.480 0.083 0.000 0.299 142 M C -0.499 175.531 176.300 -0.450 0.000 1.205 142 M CA -0.856 54.369 55.300 -0.124 0.000 0.876 142 M CB 2.620 35.256 32.600 0.060 0.000 1.728 142 M HN -0.036 nan 8.290 nan 0.000 0.458 143 S N 1.525 116.986 115.700 -0.398 0.000 2.595 143 S HA 0.865 5.384 4.470 0.083 0.000 0.281 143 S C -0.991 173.469 174.600 -0.234 0.000 1.117 143 S CA -0.967 56.973 58.200 -0.432 0.000 0.873 143 S CB 2.174 65.038 63.200 -0.560 0.000 1.108 143 S HN 0.766 nan 8.310 nan 0.000 0.477 144 M N 1.616 121.052 119.600 -0.274 0.000 2.777 144 M HA 0.476 5.006 4.480 0.083 0.000 0.307 144 M C -0.289 176.094 176.300 0.138 0.000 1.228 144 M CA -0.848 54.377 55.300 -0.126 0.000 0.871 144 M CB 1.958 34.448 32.600 -0.183 0.000 1.721 144 M HN 0.624 nan 8.290 nan 0.000 0.487 145 M N 0.990 120.681 119.600 0.152 0.000 2.232 145 M HA -0.002 4.528 4.480 0.083 0.000 0.321 145 M C 0.129 176.577 176.300 0.248 0.000 1.101 145 M CA 0.299 55.590 55.300 -0.015 0.000 1.181 145 M CB 0.200 32.562 32.600 -0.397 0.000 1.432 145 M HN 0.433 nan 8.290 nan 0.000 0.457 146 D N 1.977 122.504 120.400 0.212 0.000 2.943 146 D HA 0.167 4.857 4.640 0.083 0.000 0.249 146 D C -1.439 174.948 176.300 0.145 0.000 1.231 146 D CA 0.143 54.316 54.000 0.289 0.000 0.979 146 D CB -0.269 40.693 40.800 0.270 0.000 1.053 146 D HN 0.515 nan 8.370 nan 0.000 0.504 147 D N 1.030 121.392 120.400 -0.063 0.000 2.890 147 D HA 0.082 4.772 4.640 0.083 0.000 0.233 147 D C 1.214 177.007 176.300 -0.844 0.000 1.306 147 D CA -0.535 53.280 54.000 -0.307 0.000 0.929 147 D CB 1.254 41.950 40.800 -0.174 0.000 1.512 147 D HN -0.012 nan 8.370 nan 0.000 0.568 148 M N 3.491 122.305 119.600 -1.309 0.000 2.082 148 M HA -0.174 4.356 4.480 0.083 0.000 0.258 148 M C 1.325 177.194 176.300 -0.718 0.000 1.071 148 M CA 1.517 55.797 55.300 -1.699 0.000 1.103 148 M CB 0.136 31.974 32.600 -1.271 0.000 1.307 148 M HN 0.356 nan 8.290 nan 0.000 0.409 149 R N 0.431 120.682 120.500 -0.415 0.000 2.120 149 R HA -0.080 4.310 4.340 0.083 0.000 0.234 149 R C 1.979 178.194 176.300 -0.142 0.000 1.123 149 R CA 1.164 57.139 56.100 -0.209 0.000 0.975 149 R CB -1.004 29.195 30.300 -0.170 0.000 0.866 149 R HN 0.552 nan 8.270 nan 0.000 0.446 150 E N 0.420 120.525 120.200 -0.158 0.000 2.047 150 E HA -0.088 4.311 4.350 0.083 0.000 0.191 150 E C 2.202 178.757 176.600 -0.074 0.000 0.987 150 E CA 0.975 57.337 56.400 -0.063 0.000 0.799 150 E CB -0.215 29.461 29.700 -0.040 0.000 0.752 150 E HN 0.068 nan 8.360 nan 0.000 0.449 151 V N 1.374 121.215 119.914 -0.121 0.000 2.323 151 V HA -0.214 3.956 4.120 0.083 0.000 0.244 151 V C 2.428 178.511 176.094 -0.020 0.000 1.041 151 V CA 1.282 63.566 62.300 -0.027 0.000 1.025 151 V CB -0.409 31.482 31.823 0.112 0.000 0.656 151 V HN 0.224 nan 8.190 nan 0.000 0.451 152 M N 0.655 120.220 119.600 -0.059 0.000 2.108 152 M HA -0.114 4.415 4.480 0.083 0.000 0.261 152 M C 2.316 178.602 176.300 -0.022 0.000 1.066 152 M CA 2.119 57.414 55.300 -0.008 0.000 1.107 152 M CB -1.863 30.775 32.600 0.064 0.000 1.356 152 M HN 0.457 nan 8.290 nan 0.000 0.406 153 G N -0.189 108.587 108.800 -0.040 0.000 2.421 153 G HA2 -0.096 3.914 3.960 0.083 0.000 0.216 153 G HA3 -0.096 3.914 3.960 0.083 0.000 0.216 153 G C 1.668 176.465 174.900 -0.173 0.000 1.171 153 G CA 1.319 46.388 45.100 -0.052 0.000 0.775 153 G HN 0.550 nan 8.290 nan 0.000 0.543 154 A N 1.117 123.712 122.820 -0.376 0.000 1.908 154 A HA 0.230 4.600 4.320 0.083 0.000 0.218 154 A C 2.810 180.207 177.584 -0.312 0.000 1.181 154 A CA 2.371 53.911 52.037 -0.827 0.000 0.627 154 A CB -0.767 17.308 19.000 -1.542 0.000 0.818 154 A HN 0.797 nan 8.150 nan 0.000 0.445 155 A N -0.343 122.445 122.820 -0.054 0.000 1.873 155 A HA 0.001 4.371 4.320 0.083 0.000 0.215 155 A C 2.182 179.716 177.584 -0.084 0.000 1.186 155 A CA 1.423 53.397 52.037 -0.105 0.000 0.616 155 A CB -0.617 18.229 19.000 -0.258 0.000 0.823 155 A HN 0.457 nan 8.150 nan 0.000 0.442 156 L N -0.615 120.581 121.223 -0.046 0.000 1.989 156 L HA -0.244 4.146 4.340 0.083 0.000 0.211 156 L C 3.152 180.033 176.870 0.018 0.000 1.071 156 L CA 1.250 56.113 54.840 0.039 0.000 0.749 156 L CB -0.633 41.470 42.059 0.073 0.000 0.890 156 L HN 0.448 nan 8.230 nan 0.000 0.431 157 A N -0.453 122.363 122.820 -0.007 0.000 1.873 157 A HA -0.270 4.100 4.320 0.083 0.000 0.218 157 A C 2.484 180.089 177.584 0.035 0.000 1.193 157 A CA 2.439 54.489 52.037 0.021 0.000 0.629 157 A CB -0.947 18.068 19.000 0.024 0.000 0.826 157 A HN 0.415 nan 8.150 nan 0.000 0.447 158 S N -0.183 115.557 115.700 0.066 0.000 2.374 158 S HA -0.142 4.378 4.470 0.083 0.000 0.227 158 S C 1.510 176.094 174.600 -0.026 0.000 1.037 158 S CA 1.642 59.918 58.200 0.128 0.000 1.024 158 S CB -0.474 62.891 63.200 0.275 0.000 0.861 158 S HN 0.479 nan 8.310 nan 0.000 0.456 159 L N 0.887 122.018 121.223 -0.153 0.000 2.627 159 L HA 0.200 4.590 4.340 0.083 0.000 0.233 159 L C 1.581 178.039 176.870 -0.686 0.000 1.144 159 L CA 0.282 54.879 54.840 -0.406 0.000 0.892 159 L CB -0.654 41.127 42.059 -0.464 0.000 1.039 159 L HN 0.492 nan 8.230 nan 0.000 0.442 160 G N -1.329 107.265 108.800 -0.343 0.000 2.153 160 G HA2 -0.308 3.702 3.960 0.083 0.000 0.252 160 G HA3 -0.308 3.702 3.960 0.083 0.000 0.252 160 G C -0.137 174.681 174.900 -0.136 0.000 0.994 160 G CA -0.168 44.792 45.100 -0.233 0.000 0.698 160 G HN 0.220 nan 8.290 nan 0.000 0.521 161 Y N 0.041 120.343 120.300 0.003 0.000 2.453 161 Y HA 0.530 5.129 4.550 0.083 0.000 0.326 161 Y C 0.732 176.639 175.900 0.011 0.000 1.186 161 Y CA -2.502 55.596 58.100 -0.003 0.000 1.200 161 Y CB 0.612 39.055 38.460 -0.029 0.000 1.247 161 Y HN 0.097 nan 8.280 nan 0.000 0.482 162 N N 1.297 120.116 118.700 0.198 0.000 2.454 162 N HA -0.012 4.778 4.740 0.083 0.000 0.260 162 N C 1.121 176.706 175.510 0.124 0.000 1.218 162 N CA 0.200 53.325 53.050 0.126 0.000 0.904 162 N CB 1.279 39.824 38.487 0.096 0.000 1.065 162 N HN 0.714 nan 8.380 nan 0.000 0.462 163 V N 1.545 121.520 119.914 0.102 0.000 3.140 163 V HA -0.077 4.093 4.120 0.083 0.000 0.269 163 V C 0.668 176.841 176.094 0.132 0.000 1.149 163 V CA 1.327 63.687 62.300 0.100 0.000 1.162 163 V CB -0.405 31.455 31.823 0.063 0.000 0.756 163 V HN 0.590 nan 8.190 nan 0.000 0.523 164 N N -0.094 118.678 118.700 0.120 0.000 2.235 164 N HA 0.138 4.928 4.740 0.083 0.000 0.231 164 N C 0.601 176.210 175.510 0.165 0.000 1.177 164 N CA 0.416 53.535 53.050 0.115 0.000 0.874 164 N CB 0.760 39.276 38.487 0.048 0.000 1.097 164 N HN 0.498 nan 8.380 nan 0.000 0.518 165 T N 0.597 115.253 114.554 0.170 0.000 2.908 165 T HA 0.032 4.431 4.350 0.083 0.000 0.325 165 T C 1.103 175.885 174.700 0.137 0.000 1.092 165 T CA 0.716 62.874 62.100 0.096 0.000 1.125 165 T CB 0.732 69.601 68.868 0.001 0.000 1.016 165 T HN 0.111 nan 8.240 nan 0.000 0.550 166 K N 1.876 122.315 120.400 0.065 0.000 2.373 166 K HA 0.194 4.564 4.320 0.083 0.000 0.200 166 K C 0.623 177.214 176.600 -0.015 0.000 1.054 166 K CA -0.295 56.043 56.287 0.085 0.000 1.065 166 K CB 0.327 32.872 32.500 0.074 0.000 0.886 166 K HN 0.413 nan 8.250 nan 0.000 0.546 167 N N 2.113 120.759 118.700 -0.089 0.000 2.452 167 N HA -0.054 4.736 4.740 0.083 0.000 0.266 167 N C 0.108 175.484 175.510 -0.223 0.000 1.209 167 N CA 0.594 53.545 53.050 -0.164 0.000 0.929 167 N CB 0.895 39.252 38.487 -0.216 0.000 1.063 167 N HN 0.169 nan 8.380 nan 0.000 0.472 168 E N 1.776 121.832 120.200 -0.239 0.000 2.106 168 E HA -0.195 4.205 4.350 0.083 0.000 0.192 168 E C 1.565 178.037 176.600 -0.215 0.000 0.984 168 E CA 0.998 57.225 56.400 -0.287 0.000 0.806 168 E CB 0.186 29.670 29.700 -0.360 0.000 0.750 168 E HN 0.710 nan 8.360 nan 0.000 0.458 169 Q N 0.727 120.407 119.800 -0.200 0.000 2.230 169 Q HA -0.123 4.266 4.340 0.083 0.000 0.202 169 Q C 1.411 177.273 176.000 -0.229 0.000 0.963 169 Q CA 1.041 56.740 55.803 -0.174 0.000 0.866 169 Q CB -0.162 28.497 28.738 -0.131 0.000 0.931 169 Q HN 0.375 nan 8.270 nan 0.000 0.452 170 E N 1.099 121.088 120.200 -0.351 0.000 2.072 170 E HA -0.056 4.344 4.350 0.083 0.000 0.191 170 E C 2.243 178.674 176.600 -0.281 0.000 0.985 170 E CA 0.866 56.977 56.400 -0.481 0.000 0.801 170 E CB -0.053 29.164 29.700 -0.805 0.000 0.750 170 E HN 0.280 nan 8.360 nan 0.000 0.452 171 L N 0.541 121.568 121.223 -0.327 0.000 2.056 171 L HA -0.162 4.227 4.340 0.083 0.000 0.207 171 L C 2.599 179.107 176.870 -0.603 0.000 1.078 171 L CA 0.977 55.562 54.840 -0.423 0.000 0.749 171 L CB -0.465 41.339 42.059 -0.425 0.000 0.901 171 L HN 0.145 nan 8.230 nan 0.000 0.433 172 A N -0.514 121.996 122.820 -0.516 0.000 1.908 172 A HA -0.298 4.071 4.320 0.083 0.000 0.218 172 A C 2.258 179.667 177.584 -0.291 0.000 1.181 172 A CA 1.943 53.692 52.037 -0.481 0.000 0.627 172 A CB -0.587 18.342 19.000 -0.118 0.000 0.818 172 A HN 0.483 nan 8.150 nan 0.000 0.445 173 Q N -0.715 118.974 119.800 -0.185 0.000 2.084 173 Q HA -0.122 4.268 4.340 0.083 0.000 0.202 173 Q C 2.218 178.144 176.000 -0.124 0.000 0.978 173 Q CA 1.601 57.350 55.803 -0.090 0.000 0.844 173 Q CB -0.345 28.411 28.738 0.031 0.000 0.898 173 Q HN 0.631 nan 8.270 nan 0.000 0.426 174 A N 0.600 123.327 122.820 -0.156 0.000 1.902 174 A HA -0.132 4.237 4.320 0.083 0.000 0.217 174 A C 2.271 179.718 177.584 -0.228 0.000 1.181 174 A CA 1.656 53.581 52.037 -0.187 0.000 0.623 174 A CB -1.027 17.876 19.000 -0.162 0.000 0.818 174 A HN 0.544 nan 8.150 nan 0.000 0.443 175 A N -0.086 122.569 122.820 -0.275 0.000 1.908 175 A HA -0.116 4.254 4.320 0.083 0.000 0.218 175 A C 2.120 179.622 177.584 -0.136 0.000 1.181 175 A CA 1.620 53.541 52.037 -0.195 0.000 0.627 175 A CB -0.621 18.216 19.000 -0.272 0.000 0.818 175 A HN 0.509 nan 8.150 nan 0.000 0.445 176 I N -1.054 119.429 120.570 -0.145 0.000 2.252 176 I HA -0.215 4.005 4.170 0.083 0.000 0.245 176 I C 2.400 178.428 176.117 -0.149 0.000 1.102 176 I CA 0.968 62.198 61.300 -0.117 0.000 1.385 176 I CB -0.261 37.690 38.000 -0.082 0.000 1.064 176 I HN 0.361 nan 8.210 nan 0.000 0.414 177 L N 0.513 121.628 121.223 -0.179 0.000 1.989 177 L HA -0.202 4.188 4.340 0.083 0.000 0.211 177 L C 2.452 179.027 176.870 -0.492 0.000 1.071 177 L CA 1.913 56.578 54.840 -0.292 0.000 0.749 177 L CB -0.497 41.271 42.059 -0.486 0.000 0.890 177 L HN -0.005 nan 8.230 nan 0.000 0.431 178 V N -1.105 118.563 119.914 -0.411 0.000 2.261 178 V HA -0.296 3.874 4.120 0.083 0.000 0.246 178 V C 2.420 178.517 176.094 0.005 0.000 1.047 178 V CA 2.263 64.472 62.300 -0.151 0.000 1.015 178 V CB -1.227 30.638 31.823 0.071 0.000 0.642 178 V HN 0.538 nan 8.190 nan 0.000 0.446 179 T N -0.304 114.228 114.554 -0.037 0.000 2.708 179 T HA -0.170 4.230 4.350 0.083 0.000 0.266 179 T C 1.619 176.276 174.700 -0.071 0.000 1.037 179 T CA 1.774 63.863 62.100 -0.017 0.000 1.146 179 T CB -0.318 68.530 68.868 -0.032 0.000 0.865 179 T HN 0.439 nan 8.240 nan 0.000 0.435 180 D N -0.392 119.894 120.400 -0.191 0.000 2.305 180 D HA 0.025 4.715 4.640 0.083 0.000 0.206 180 D C 1.831 177.867 176.300 -0.440 0.000 0.974 180 D CA 0.782 54.576 54.000 -0.344 0.000 0.871 180 D CB 0.035 40.533 40.800 -0.504 0.000 0.947 180 D HN 0.471 nan 8.370 nan 0.000 0.516 181 H N -2.207 116.833 119.070 -0.049 0.000 2.695 181 H HA 0.093 4.699 4.556 0.083 0.000 0.267 181 H C 1.325 176.812 175.328 0.264 0.000 0.973 181 H CA 0.276 56.339 56.048 0.025 0.000 1.223 181 H CB 0.399 30.110 29.762 -0.086 0.000 1.442 181 H HN 0.157 nan 8.280 nan 0.000 0.478 182 W N 1.566 122.951 121.300 0.142 0.000 2.780 182 W HA 0.209 4.919 4.660 0.083 0.000 0.272 182 W C 2.454 178.980 176.519 0.011 0.000 1.116 182 W CA -0.178 57.233 57.345 0.110 0.000 1.600 182 W CB -0.666 28.865 29.460 0.119 0.000 1.086 182 W HN 0.006 nan 8.180 nan 0.000 0.584 183 K N 0.888 121.430 120.400 0.237 0.000 2.089 183 K HA -0.207 4.163 4.320 0.083 0.000 0.210 183 K C -0.668 175.934 176.600 0.003 0.000 1.048 183 K CA 2.061 58.379 56.287 0.052 0.000 0.926 183 K CB -1.216 31.354 32.500 0.116 0.000 0.714 183 K HN -0.043 nan 8.250 nan 0.000 0.448 184 P HA -0.084 nan 4.420 nan 0.000 0.225 184 P C 0.029 177.288 177.300 -0.069 0.000 1.148 184 P CA 1.055 64.167 63.100 0.021 0.000 0.779 184 P CB 0.047 31.760 31.700 0.021 0.000 0.780 185 N N -1.181 117.467 118.700 -0.086 0.000 2.280 185 N HA 0.092 4.882 4.740 0.083 0.000 0.192 185 N C 0.312 175.704 175.510 -0.197 0.000 1.109 185 N CA 0.248 53.165 53.050 -0.221 0.000 0.855 185 N CB 0.287 38.723 38.487 -0.085 0.000 0.974 185 N HN 0.239 nan 8.380 nan 0.000 0.482 186 L N 0.648 121.792 121.223 -0.132 0.000 2.312 186 L HA 0.271 4.661 4.340 0.083 0.000 0.281 186 L C 1.701 178.521 176.870 -0.082 0.000 1.070 186 L CA -0.489 54.241 54.840 -0.183 0.000 0.805 186 L CB 1.803 43.635 42.059 -0.378 0.000 1.174 186 L HN -0.233 nan 8.230 nan 0.000 0.434 187 V N 2.038 121.890 119.914 -0.104 0.000 2.295 187 V HA -0.176 3.994 4.120 0.083 0.000 0.246 187 V C 0.723 176.782 176.094 -0.059 0.000 1.049 187 V CA 1.872 64.173 62.300 0.001 0.000 1.024 187 V CB -0.828 31.021 31.823 0.044 0.000 0.648 187 V HN 1.019 nan 8.190 nan 0.000 0.447 188 K N -2.326 117.953 120.400 -0.202 0.000 2.755 188 K HA 0.299 4.668 4.320 0.083 0.000 0.294 188 K C -1.655 174.739 176.600 -0.345 0.000 1.060 188 K CA -0.886 55.284 56.287 -0.195 0.000 0.845 188 K CB 0.593 33.108 32.500 0.024 0.000 1.539 188 K HN -0.122 nan 8.250 nan 0.000 0.379 189 F N 1.038 120.993 119.950 0.008 0.000 2.410 189 F HA 0.423 5.000 4.527 0.083 0.000 0.348 189 F C -0.144 175.713 175.800 0.096 0.000 1.106 189 F CA 0.346 58.371 58.000 0.042 0.000 1.163 189 F CB 1.184 40.221 39.000 0.061 0.000 1.129 189 F HN 0.510 nan 8.300 nan 0.000 0.516 190 D N 0.743 121.317 120.400 0.291 0.000 2.764 190 D HA 0.240 4.930 4.640 0.083 0.000 0.227 190 D C -0.506 175.996 176.300 0.338 0.000 1.347 190 D CA -0.234 53.950 54.000 0.307 0.000 0.953 190 D CB 1.778 42.803 40.800 0.375 0.000 1.476 190 D HN 0.331 nan 8.370 nan 0.000 0.585 191 S N 1.938 117.826 115.700 0.313 0.000 2.539 191 S HA 0.093 4.613 4.470 0.083 0.000 0.221 191 S C 0.553 175.353 174.600 0.333 0.000 0.987 191 S CA 0.083 58.489 58.200 0.342 0.000 0.929 191 S CB 0.327 63.650 63.200 0.205 0.000 0.832 191 S HN 0.648 nan 8.310 nan 0.000 0.492 192 D N -0.899 119.623 120.400 0.203 0.000 2.480 192 D HA 0.191 4.880 4.640 0.083 0.000 0.243 192 D C 1.383 177.633 176.300 -0.084 0.000 1.120 192 D CA 0.149 54.165 54.000 0.026 0.000 0.835 192 D CB -0.417 40.427 40.800 0.072 0.000 1.204 192 D HN 0.207 nan 8.370 nan 0.000 0.513 193 G N 0.030 108.834 108.800 0.007 0.000 3.192 193 G HA2 0.024 4.034 3.960 0.083 0.000 0.239 193 G HA3 0.024 4.034 3.960 0.083 0.000 0.239 193 G C 0.964 175.851 174.900 -0.023 0.000 1.084 193 G CA -0.014 45.072 45.100 -0.022 0.000 0.784 193 G HN 0.349 nan 8.290 nan 0.000 0.540 194 Y N 0.287 120.666 120.300 0.132 0.000 2.293 194 Y HA 0.247 4.847 4.550 0.082 0.000 0.291 194 Y C 2.514 178.503 175.900 0.150 0.000 1.137 194 Y CA 0.639 58.907 58.100 0.280 0.000 1.202 194 Y CB -0.687 37.941 38.460 0.281 0.000 0.990 194 Y HN 0.112 nan 8.280 nan 0.000 0.537 195 A N 1.013 123.532 122.820 -0.503 0.000 1.929 195 A HA -0.110 4.260 4.320 0.083 0.000 0.216 195 A C 2.317 179.887 177.584 -0.024 0.000 1.176 195 A CA 1.580 53.438 52.037 -0.298 0.000 0.628 195 A CB -0.642 17.998 19.000 -0.601 0.000 0.816 195 A HN 0.493 nan 8.150 nan 0.000 0.444 196 K N -0.203 120.128 120.400 -0.114 0.000 2.057 196 K HA -0.069 4.301 4.320 0.083 0.000 0.206 196 K C 2.165 178.708 176.600 -0.096 0.000 1.050 196 K CA 1.458 57.699 56.287 -0.076 0.000 0.935 196 K CB -0.120 32.323 32.500 -0.096 0.000 0.715 196 K HN 0.422 nan 8.250 nan 0.000 0.439 197 S N 0.309 115.888 115.700 -0.202 0.000 2.402 197 S HA -0.106 4.413 4.470 0.083 0.000 0.229 197 S C 1.455 175.897 174.600 -0.264 0.000 1.021 197 S CA 0.893 58.809 58.200 -0.473 0.000 0.974 197 S CB -0.291 62.121 63.200 -1.313 0.000 0.800 197 S HN 0.350 nan 8.310 nan 0.000 0.484 198 F N 2.485 122.398 119.950 -0.061 0.000 2.146 198 F HA -0.013 4.564 4.527 0.084 0.000 0.298 198 F C 2.296 178.125 175.800 0.049 0.000 1.096 198 F CA 0.938 59.019 58.000 0.134 0.000 1.275 198 F CB -0.507 38.744 39.000 0.418 0.000 1.008 198 F HN 0.181 nan 8.300 nan 0.000 0.480 199 A N -0.226 122.674 122.820 0.134 0.000 1.933 199 A HA -0.187 4.183 4.320 0.083 0.000 0.218 199 A C 2.301 179.836 177.584 -0.082 0.000 1.175 199 A CA 1.939 53.996 52.037 0.034 0.000 0.628 199 A CB -1.309 17.735 19.000 0.072 0.000 0.814 199 A HN 0.500 nan 8.150 nan 0.000 0.444 200 S N -2.130 113.506 115.700 -0.105 0.000 2.453 200 S HA 0.319 4.839 4.470 0.083 0.000 0.231 200 S C 1.553 176.069 174.600 -0.141 0.000 1.005 200 S CA 1.278 59.410 58.200 -0.113 0.000 0.949 200 S CB -0.259 62.874 63.200 -0.111 0.000 0.774 200 S HN 1.909 nan 8.310 nan 0.000 0.510 201 G N 0.828 109.507 108.800 -0.201 0.000 2.179 201 G HA2 -0.218 3.791 3.960 0.083 0.000 0.220 201 G HA3 -0.218 3.791 3.960 0.083 0.000 0.220 201 G C 0.388 175.219 174.900 -0.115 0.000 0.990 201 G CA 0.328 45.307 45.100 -0.200 0.000 0.646 201 G HN 0.451 nan 8.290 nan 0.000 0.517 202 D N -0.149 120.183 120.400 -0.114 0.000 2.117 202 D HA 0.101 4.791 4.640 0.083 0.000 0.198 202 D C 0.787 177.211 176.300 0.205 0.000 0.982 202 D CA 0.967 54.943 54.000 -0.040 0.000 0.828 202 D CB -0.074 40.604 40.800 -0.204 0.000 0.967 202 D HN 0.335 nan 8.370 nan 0.000 0.464 203 F N -0.116 119.864 119.950 0.051 0.000 2.436 203 F HA 0.222 4.798 4.527 0.083 0.000 0.340 203 F C 1.286 177.103 175.800 0.028 0.000 1.113 203 F CA -1.647 56.422 58.000 0.115 0.000 1.022 203 F CB 1.430 40.593 39.000 0.272 0.000 1.128 203 F HN -0.290 nan 8.300 nan 0.000 0.466 204 V N -0.003 120.035 119.914 0.206 0.000 3.644 204 V HA 0.374 4.544 4.120 0.083 0.000 0.267 204 V C -0.049 176.139 176.094 0.156 0.000 1.277 204 V CA 0.064 62.384 62.300 0.034 0.000 1.096 204 V CB 0.055 31.859 31.823 -0.031 0.000 0.828 204 V HN 0.338 nan 8.190 nan 0.000 0.446 205 V N 0.908 120.939 119.914 0.194 0.000 2.733 205 V HA 0.923 5.093 4.120 0.083 0.000 0.306 205 V C -0.281 175.937 176.094 0.208 0.000 1.084 205 V CA 0.076 62.413 62.300 0.062 0.000 0.905 205 V CB 1.310 33.000 31.823 -0.220 0.000 1.010 205 V HN 0.626 nan 8.190 nan 0.000 0.424 206 A N 2.484 125.400 122.820 0.159 0.000 2.515 206 A HA 0.701 5.071 4.320 0.083 0.000 0.298 206 A C -1.069 176.700 177.584 0.308 0.000 1.059 206 A CA -0.606 51.639 52.037 0.346 0.000 0.698 206 A CB 1.382 20.768 19.000 0.643 0.000 1.289 206 A HN 1.005 nan 8.150 nan 0.000 0.404 207 H N 0.735 119.905 119.070 0.167 0.000 2.646 207 H HA 0.543 5.149 4.556 0.083 0.000 0.325 207 H C 0.524 175.682 175.328 -0.284 0.000 1.075 207 H CA 0.774 56.834 56.048 0.019 0.000 1.421 207 H CB 0.799 30.491 29.762 -0.116 0.000 1.461 207 H HN 1.179 nan 8.280 nan 0.000 0.525 208 G N 3.284 111.952 108.800 -0.220 0.000 2.323 208 G HA2 0.107 4.117 3.960 0.083 0.000 0.291 208 G HA3 0.107 4.117 3.960 0.083 0.000 0.291 208 G C -1.971 172.854 174.900 -0.126 0.000 1.278 208 G CA -0.907 43.759 45.100 -0.723 0.000 0.860 208 G HN 0.411 nan 8.290 nan 0.000 0.504 209 F N 1.418 121.461 119.950 0.156 0.000 2.404 209 F HA 0.608 5.186 4.527 0.085 0.000 0.345 209 F C 1.641 177.556 175.800 0.192 0.000 1.110 209 F CA 0.078 58.223 58.000 0.241 0.000 1.130 209 F CB 1.644 40.748 39.000 0.172 0.000 1.129 209 F HN 0.713 nan 8.300 nan 0.000 0.500 210 A N 2.618 125.523 122.820 0.142 0.000 1.917 210 A HA -0.205 4.165 4.320 0.083 0.000 0.219 210 A C 2.203 179.913 177.584 0.210 0.000 1.182 210 A CA 1.921 53.806 52.037 -0.255 0.000 0.633 210 A CB -0.718 17.928 19.000 -0.590 0.000 0.819 210 A HN 0.806 nan 8.150 nan 0.000 0.448 211 E N 0.541 120.943 120.200 0.337 0.000 2.153 211 E HA -0.133 4.267 4.350 0.083 0.000 0.194 211 E C 1.937 178.649 176.600 0.187 0.000 0.988 211 E CA 1.428 58.006 56.400 0.297 0.000 0.811 211 E CB -0.684 29.149 29.700 0.222 0.000 0.746 211 E HN 0.532 nan 8.360 nan 0.000 0.466 212 A N 0.841 123.732 122.820 0.117 0.000 1.872 212 A HA -0.006 4.364 4.320 0.083 0.000 0.214 212 A C 2.012 179.511 177.584 -0.143 0.000 1.187 212 A CA 1.017 53.019 52.037 -0.059 0.000 0.614 212 A CB -0.839 18.052 19.000 -0.182 0.000 0.826 212 A HN 0.192 nan 8.150 nan 0.000 0.442 213 F N -0.948 118.954 119.950 -0.080 0.000 2.126 213 F HA -0.141 4.436 4.527 0.083 0.000 0.299 213 F C 2.016 177.581 175.800 -0.391 0.000 1.096 213 F CA 1.556 59.374 58.000 -0.303 0.000 1.255 213 F CB -0.783 37.848 39.000 -0.615 0.000 0.997 213 F HN 0.226 nan 8.300 nan 0.000 0.479 214 F N -0.584 119.276 119.950 -0.149 0.000 2.335 214 F HA 0.081 4.658 4.527 0.083 0.000 0.296 214 F C 2.371 178.178 175.800 0.012 0.000 1.091 214 F CA 0.729 58.506 58.000 -0.372 0.000 1.399 214 F CB -1.099 37.235 39.000 -1.110 0.000 1.067 214 F HN -0.089 nan 8.300 nan 0.000 0.520 215 A N -0.376 122.552 122.820 0.181 0.000 1.969 215 A HA -0.201 4.169 4.320 0.083 0.000 0.218 215 A C 1.982 179.633 177.584 0.111 0.000 1.169 215 A CA 1.910 54.034 52.037 0.146 0.000 0.635 215 A CB -0.566 18.482 19.000 0.079 0.000 0.810 215 A HN 0.341 nan 8.150 nan 0.000 0.445 216 E N -0.983 119.265 120.200 0.081 0.000 2.447 216 E HA 0.063 4.463 4.350 0.083 0.000 0.195 216 E C -0.224 176.439 176.600 0.105 0.000 1.028 216 E CA 0.393 56.825 56.400 0.053 0.000 0.876 216 E CB 0.214 29.910 29.700 -0.007 0.000 0.885 216 E HN 0.388 nan 8.360 nan 0.000 0.500 217 T N 3.066 117.732 114.554 0.187 0.000 2.794 217 T HA 0.351 4.750 4.350 0.083 0.000 0.280 217 T C -2.665 172.187 174.700 0.253 0.000 0.987 217 T CA -1.737 60.497 62.100 0.224 0.000 0.993 217 T CB 1.617 70.648 68.868 0.272 0.000 0.939 217 T HN -0.006 nan 8.240 nan 0.000 0.449 218 P HA 0.051 nan 4.420 nan 0.000 0.267 218 P C 0.835 178.044 177.300 -0.151 0.000 1.200 218 P CA 0.030 63.138 63.100 0.013 0.000 0.772 218 P CB 0.867 32.573 31.700 0.011 0.000 0.855 219 E N 2.206 122.203 120.200 -0.338 0.000 2.160 219 E HA -0.236 4.164 4.350 0.083 0.000 0.195 219 E C 1.863 178.285 176.600 -0.297 0.000 0.991 219 E CA 1.475 57.474 56.400 -0.669 0.000 0.810 219 E CB -0.249 29.264 29.700 -0.313 0.000 0.742 219 E HN 0.533 nan 8.360 nan 0.000 0.466 220 A N 0.454 123.215 122.820 -0.099 0.000 2.024 220 A HA -0.170 4.199 4.320 0.083 0.000 0.220 220 A C 1.906 179.562 177.584 0.120 0.000 1.164 220 A CA 1.320 53.367 52.037 0.016 0.000 0.643 220 A CB -0.148 18.867 19.000 0.025 0.000 0.806 220 A HN 0.215 nan 8.150 nan 0.000 0.451 221 M N -1.321 118.373 119.600 0.156 0.000 2.371 221 M HA 0.147 4.677 4.480 0.083 0.000 0.246 221 M C 1.205 177.767 176.300 0.436 0.000 1.103 221 M CA 0.130 55.619 55.300 0.316 0.000 1.010 221 M CB -1.278 31.437 32.600 0.191 0.000 1.457 221 M HN 0.585 nan 8.290 nan 0.000 0.486 222 H N 0.971 120.191 119.070 0.250 0.000 2.387 222 H HA -0.172 4.434 4.556 0.083 0.000 0.299 222 H C 1.707 177.200 175.328 0.276 0.000 1.099 222 H CA 1.572 57.812 56.048 0.320 0.000 1.315 222 H CB 0.255 30.238 29.762 0.368 0.000 1.380 222 H HN 0.555 nan 8.280 nan 0.000 0.513 223 E N 0.756 121.113 120.200 0.261 0.000 2.333 223 E HA -0.175 4.225 4.350 0.083 0.000 0.198 223 E C 0.973 177.556 176.600 -0.029 0.000 1.007 223 E CA 1.015 57.453 56.400 0.064 0.000 0.845 223 E CB -0.133 29.513 29.700 -0.089 0.000 0.766 223 E HN 0.674 nan 8.360 nan 0.000 0.507 224 H N 0.214 119.392 119.070 0.181 0.000 2.539 224 H HA 0.276 4.882 4.556 0.083 0.000 0.269 224 H C 0.356 175.777 175.328 0.156 0.000 0.980 224 H CA 0.161 56.293 56.048 0.140 0.000 1.152 224 H CB 0.440 30.260 29.762 0.097 0.000 1.407 224 H HN 0.180 nan 8.280 nan 0.000 0.564 225 I N 1.553 122.289 120.570 0.277 0.000 2.359 225 I HA 0.069 4.288 4.170 0.083 0.000 0.294 225 I C -0.084 176.169 176.117 0.226 0.000 0.987 225 I CA -0.611 60.815 61.300 0.208 0.000 1.225 225 I CB 1.677 39.683 38.000 0.009 0.000 1.366 225 I HN -0.134 nan 8.210 nan 0.000 0.466 226 D N 6.635 127.145 120.400 0.184 0.000 2.441 226 D HA 0.256 4.946 4.640 0.083 0.000 0.231 226 D C -1.298 175.109 176.300 0.180 0.000 1.073 226 D CA -0.307 53.855 54.000 0.270 0.000 0.850 226 D CB 0.893 41.907 40.800 0.356 0.000 1.062 226 D HN 0.233 nan 8.370 nan 0.000 0.524 227 F N 5.543 125.563 119.950 0.117 0.000 2.420 227 F HA 0.609 5.186 4.527 0.083 0.000 0.342 227 F C -1.352 174.529 175.800 0.134 0.000 1.113 227 F CA -0.726 57.237 58.000 -0.061 0.000 1.059 227 F CB 0.476 39.550 39.000 0.123 0.000 1.128 227 F HN 0.207 nan 8.300 nan 0.000 0.475 228 F N 4.612 124.028 119.950 -0.889 0.000 2.631 228 F HA 0.678 5.255 4.527 0.083 0.000 0.308 228 F C -1.819 173.504 175.800 -0.796 0.000 1.097 228 F CA -1.715 55.939 58.000 -0.578 0.000 0.952 228 F CB 0.776 39.596 39.000 -0.300 0.000 1.307 228 F HN 0.211 nan 8.300 nan 0.000 0.450 229 I N 3.060 123.462 120.570 -0.280 0.000 2.321 229 I HA 0.392 4.611 4.170 0.083 0.000 0.291 229 I C -2.383 173.692 176.117 -0.070 0.000 0.998 229 I CA -2.123 59.039 61.300 -0.230 0.000 1.227 229 I CB 1.414 39.365 38.000 -0.081 0.000 1.368 229 I HN 0.341 nan 8.210 nan 0.000 0.466 230 P HA -0.028 nan 4.420 nan 0.000 0.262 230 P C -0.109 177.195 177.300 0.008 0.000 1.182 230 P CA 0.081 63.102 63.100 -0.131 0.000 0.761 230 P CB 0.467 31.879 31.700 -0.479 0.000 0.795 231 Q N 1.889 121.690 119.800 0.002 0.000 2.319 231 Q HA -0.020 4.370 4.340 0.083 0.000 0.209 231 Q C 0.869 176.890 176.000 0.035 0.000 0.884 231 Q CA 0.577 56.399 55.803 0.032 0.000 0.938 231 Q CB 0.195 28.944 28.738 0.018 0.000 1.098 231 Q HN 0.608 nan 8.270 nan 0.000 0.517 232 D N 0.205 120.621 120.400 0.026 0.000 2.340 232 D HA -0.006 4.684 4.640 0.083 0.000 0.220 232 D C 0.841 177.181 176.300 0.066 0.000 1.039 232 D CA 0.141 54.160 54.000 0.031 0.000 0.866 232 D CB 0.256 41.059 40.800 0.005 0.000 0.913 232 D HN 0.035 nan 8.370 nan 0.000 0.523 233 V N -4.149 115.831 119.914 0.111 0.000 3.181 233 V HA 0.787 4.957 4.120 0.083 0.000 0.308 233 V C -0.454 175.729 176.094 0.149 0.000 1.214 233 V CA -1.107 61.276 62.300 0.138 0.000 1.053 233 V CB 1.361 33.309 31.823 0.209 0.000 1.069 233 V HN -0.034 nan 8.190 nan 0.000 0.441 234 A N 1.483 124.380 122.820 0.129 0.000 3.056 234 A HA 0.605 4.975 4.320 0.083 0.000 0.274 234 A C 0.672 178.346 177.584 0.150 0.000 1.661 234 A CA -0.087 52.023 52.037 0.122 0.000 1.363 234 A CB -1.456 17.598 19.000 0.091 0.000 1.139 234 A HN 0.964 nan 8.150 nan 0.000 0.598 235 S N 2.797 118.631 115.700 0.224 0.000 2.563 235 S HA 0.257 4.776 4.470 0.083 0.000 0.284 235 S C -2.336 172.375 174.600 0.185 0.000 1.331 235 S CA -0.488 57.888 58.200 0.294 0.000 1.047 235 S CB 0.026 63.518 63.200 0.486 0.000 0.859 235 S HN 0.561 nan 8.310 nan 0.000 0.514 236 P HA 0.208 nan 4.420 nan 0.000 0.268 236 P C -0.933 176.457 177.300 0.151 0.000 1.204 236 P CA -0.096 63.075 63.100 0.118 0.000 0.768 236 P CB 0.328 32.075 31.700 0.078 0.000 0.842 237 V N 4.462 124.442 119.914 0.110 0.000 2.769 237 V HA 0.501 4.671 4.120 0.083 0.000 0.312 237 V C -0.442 175.701 176.094 0.082 0.000 1.061 237 V CA -0.603 61.725 62.300 0.046 0.000 0.931 237 V CB 1.625 33.446 31.823 -0.004 0.000 1.010 237 V HN 0.496 nan 8.190 nan 0.000 0.433 238 Y N 2.071 122.405 120.300 0.057 0.000 2.509 238 Y HA 0.877 5.476 4.550 0.082 0.000 0.341 238 Y C -0.813 175.095 175.900 0.014 0.000 1.038 238 Y CA -1.745 56.376 58.100 0.036 0.000 1.089 238 Y CB 1.834 40.311 38.460 0.028 0.000 1.241 238 Y HN 0.411 nan 8.280 nan 0.000 0.468 239 V N 3.768 123.823 119.914 0.234 0.000 2.483 239 V HA 0.463 4.633 4.120 0.083 0.000 0.297 239 V C -1.414 174.836 176.094 0.260 0.000 1.027 239 V CA -0.461 61.966 62.300 0.212 0.000 0.855 239 V CB 1.364 33.306 31.823 0.199 0.000 0.995 239 V HN 0.957 nan 8.190 nan 0.000 0.424 240 D N 4.030 124.622 120.400 0.320 0.000 2.193 240 D HA 0.675 5.364 4.640 0.083 0.000 0.249 240 D C -0.527 175.894 176.300 0.202 0.000 1.034 240 D CA 0.039 54.173 54.000 0.224 0.000 0.902 240 D CB 2.097 43.052 40.800 0.258 0.000 1.182 240 D HN 0.593 nan 8.370 nan 0.000 0.436 241 S N 0.311 116.075 115.700 0.107 0.000 2.564 241 S HA 0.453 4.973 4.470 0.083 0.000 0.274 241 S C -0.751 173.883 174.600 0.056 0.000 1.124 241 S CA -0.700 57.590 58.200 0.150 0.000 0.869 241 S CB 0.977 64.315 63.200 0.230 0.000 1.105 241 S HN 0.191 nan 8.310 nan 0.000 0.472 242 F N 1.460 121.529 119.950 0.197 0.000 2.495 242 F HA 0.386 4.975 4.527 0.104 0.000 0.365 242 F C 0.623 176.487 175.800 0.107 0.000 1.090 242 F CA -0.168 57.907 58.000 0.126 0.000 1.235 242 F CB 0.254 39.322 39.000 0.113 0.000 1.119 242 F HN 0.380 nan 8.300 nan 0.000 0.562 243 C N 4.370 123.838 119.300 0.280 0.000 2.802 243 C HA 0.610 5.120 4.460 0.083 0.000 0.307 243 C C -0.094 174.987 174.990 0.152 0.000 1.222 243 C CA -1.246 57.893 59.018 0.202 0.000 1.580 243 C CB 1.780 29.627 27.740 0.179 0.000 2.119 243 C HN 0.605 nan 8.230 nan 0.000 0.479 244 I N 3.373 124.012 120.570 0.115 0.000 2.307 244 I HA 0.277 4.497 4.170 0.083 0.000 0.289 244 I C -2.264 173.915 176.117 0.104 0.000 1.021 244 I CA -1.603 59.743 61.300 0.078 0.000 1.224 244 I CB 1.295 39.302 38.000 0.012 0.000 1.376 244 I HN 0.315 nan 8.210 nan 0.000 0.470 245 P HA -0.007 nan 4.420 nan 0.000 0.269 245 P C -0.520 176.823 177.300 0.072 0.000 1.209 245 P CA -0.442 62.713 63.100 0.091 0.000 0.776 245 P CB 0.494 32.259 31.700 0.107 0.000 0.876 246 K N 2.261 122.699 120.400 0.064 0.000 2.511 246 K HA 0.101 4.470 4.320 0.083 0.000 0.280 246 K C 1.037 177.649 176.600 0.020 0.000 1.008 246 K CA 1.126 57.443 56.287 0.051 0.000 1.050 246 K CB -0.829 31.698 32.500 0.045 0.000 0.889 246 K HN 0.789 nan 8.250 nan 0.000 0.484 247 G N 1.925 110.733 108.800 0.013 0.000 2.159 247 G HA2 -0.297 3.713 3.960 0.083 0.000 0.256 247 G HA3 -0.297 3.713 3.960 0.083 0.000 0.256 247 G C 0.152 175.032 174.900 -0.032 0.000 0.977 247 G CA 0.102 45.193 45.100 -0.016 0.000 0.652 247 G HN 0.982 nan 8.290 nan 0.000 0.531 248 A N -0.094 122.722 122.820 -0.007 0.000 2.566 248 A HA 0.511 4.881 4.320 0.083 0.000 0.245 248 A C 1.419 178.986 177.584 -0.029 0.000 1.056 248 A CA 1.236 53.265 52.037 -0.014 0.000 0.757 248 A CB 0.061 19.078 19.000 0.028 0.000 0.979 248 A HN 0.592 nan 8.150 nan 0.000 0.508 249 R N 1.544 122.001 120.500 -0.072 0.000 2.161 249 R HA 0.016 4.406 4.340 0.083 0.000 0.213 249 R C 0.246 176.533 176.300 -0.021 0.000 1.055 249 R CA 0.726 56.785 56.100 -0.068 0.000 0.996 249 R CB 0.158 30.379 30.300 -0.132 0.000 0.901 249 R HN 0.682 nan 8.270 nan 0.000 0.456 250 N N 0.926 119.628 118.700 0.003 0.000 2.918 250 N HA 0.141 4.931 4.740 0.083 0.000 0.270 250 N C 0.077 175.632 175.510 0.075 0.000 1.536 250 N CA -0.100 52.976 53.050 0.043 0.000 0.877 250 N CB 0.566 39.091 38.487 0.063 0.000 1.190 250 N HN 0.043 nan 8.380 nan 0.000 0.492 251 R N -0.134 120.420 120.500 0.091 0.000 2.120 251 R HA -0.055 4.334 4.340 0.083 0.000 0.234 251 R C 0.667 177.131 176.300 0.272 0.000 1.123 251 R CA 1.089 57.295 56.100 0.177 0.000 0.975 251 R CB 0.266 30.681 30.300 0.192 0.000 0.866 251 R HN 0.360 nan 8.270 nan 0.000 0.446 252 D N 0.817 121.303 120.400 0.143 0.000 2.117 252 D HA -0.168 4.522 4.640 0.083 0.000 0.197 252 D C 1.925 178.299 176.300 0.123 0.000 0.987 252 D CA 1.118 55.181 54.000 0.104 0.000 0.829 252 D CB -0.088 40.739 40.800 0.045 0.000 0.961 252 D HN 0.214 nan 8.370 nan 0.000 0.460 253 L N 0.590 121.881 121.223 0.113 0.000 2.156 253 L HA -0.055 4.335 4.340 0.083 0.000 0.208 253 L C 2.495 179.449 176.870 0.140 0.000 1.095 253 L CA 0.555 55.481 54.840 0.144 0.000 0.770 253 L CB -0.227 41.929 42.059 0.163 0.000 0.914 253 L HN -0.039 nan 8.230 nan 0.000 0.439 254 A N -0.312 122.563 122.820 0.092 0.000 1.877 254 A HA -0.264 4.105 4.320 0.083 0.000 0.216 254 A C 1.916 179.463 177.584 -0.062 0.000 1.186 254 A CA 1.770 53.802 52.037 -0.009 0.000 0.620 254 A CB -0.760 18.215 19.000 -0.042 0.000 0.822 254 A HN 0.430 nan 8.150 nan 0.000 0.443 255 H N -0.516 118.550 119.070 -0.007 0.000 2.389 255 H HA 0.130 4.693 4.556 0.012 0.000 0.299 255 H C 2.390 177.711 175.328 -0.013 0.000 1.081 255 H CA 1.458 57.493 56.048 -0.023 0.000 1.345 255 H CB -0.141 29.619 29.762 -0.004 0.000 1.393 255 H HN 0.519 nan 8.280 nan 0.000 0.520 256 A N 0.109 123.020 122.820 0.150 0.000 1.969 256 A HA -0.151 4.219 4.320 0.083 0.000 0.218 256 A C 2.079 179.770 177.584 0.179 0.000 1.169 256 A CA 1.200 53.313 52.037 0.126 0.000 0.635 256 A CB -0.805 18.179 19.000 -0.026 0.000 0.810 256 A HN 0.453 nan 8.150 nan 0.000 0.445 257 F N 0.517 120.379 119.950 -0.147 0.000 2.163 257 F HA -0.047 4.519 4.527 0.066 0.000 0.297 257 F C 1.922 177.539 175.800 -0.305 0.000 1.094 257 F CA 1.414 59.117 58.000 -0.495 0.000 1.290 257 F CB -0.120 38.333 39.000 -0.912 0.000 1.017 257 F HN 0.160 nan 8.300 nan 0.000 0.483 258 I N 0.291 120.627 120.570 -0.390 0.000 2.226 258 I HA -0.340 3.879 4.170 0.083 0.000 0.245 258 I C 2.166 178.179 176.117 -0.173 0.000 1.100 258 I CA 1.703 62.618 61.300 -0.643 0.000 1.374 258 I CB -0.719 36.929 38.000 -0.587 0.000 1.057 258 I HN 0.193 nan 8.210 nan 0.000 0.413 259 N N 1.055 119.736 118.700 -0.033 0.000 2.104 259 N HA -0.260 4.529 4.740 0.083 0.000 0.190 259 N C 1.812 177.403 175.510 0.134 0.000 1.024 259 N CA 1.474 54.570 53.050 0.076 0.000 0.853 259 N CB -0.311 38.246 38.487 0.115 0.000 1.008 259 N HN 0.322 nan 8.380 nan 0.000 0.424 260 F N -0.272 119.685 119.950 0.012 0.000 2.102 260 F HA -0.072 4.505 4.527 0.082 0.000 0.298 260 F C 1.993 177.827 175.800 0.057 0.000 1.105 260 F CA 1.137 59.203 58.000 0.110 0.000 1.239 260 F CB -0.610 38.531 39.000 0.235 0.000 0.991 260 F HN 0.077 nan 8.300 nan 0.000 0.474 261 F N 0.775 120.635 119.950 -0.149 0.000 2.216 261 F HA -0.112 4.464 4.527 0.082 0.000 0.300 261 F C 1.639 177.443 175.800 0.008 0.000 1.085 261 F CA 1.483 59.393 58.000 -0.150 0.000 1.326 261 F CB -0.310 38.583 39.000 -0.178 0.000 1.027 261 F HN -0.066 nan 8.300 nan 0.000 0.497 262 L N -0.137 121.171 121.223 0.140 0.000 2.591 262 L HA 0.034 4.424 4.340 0.083 0.000 0.228 262 L C 0.294 177.238 176.870 0.124 0.000 1.133 262 L CA -0.104 54.831 54.840 0.158 0.000 0.880 262 L CB -0.614 41.574 42.059 0.216 0.000 1.033 262 L HN -0.070 nan 8.230 nan 0.000 0.450 263 E N 0.933 121.029 120.200 -0.173 0.000 2.415 263 E HA -0.011 4.389 4.350 0.083 0.000 0.263 263 E C -1.553 174.714 176.600 -0.554 0.000 0.995 263 E CA -1.384 54.761 56.400 -0.426 0.000 0.915 263 E CB 0.963 30.041 29.700 -1.037 0.000 0.951 263 E HN -0.094 nan 8.360 nan 0.000 0.449 264 P HA -0.270 nan 4.420 nan 0.000 0.216 264 P C 0.555 177.293 177.300 -0.937 0.000 1.157 264 P CA 2.263 64.766 63.100 -0.995 0.000 0.880 264 P CB 0.154 31.024 31.700 -1.385 0.000 0.791 265 A N -1.291 121.056 122.820 -0.789 0.000 1.930 265 A HA -0.213 4.157 4.320 0.083 0.000 0.217 265 A C 2.013 179.521 177.584 -0.128 0.000 1.175 265 A CA 1.400 53.254 52.037 -0.306 0.000 0.627 265 A CB -1.683 17.294 19.000 -0.039 0.000 0.815 265 A HN 0.316 nan 8.150 nan 0.000 0.443 266 H N -3.372 115.454 119.070 -0.407 0.000 2.326 266 H HA -0.137 4.467 4.556 0.080 0.000 0.301 266 H C 2.100 177.158 175.328 -0.450 0.000 1.081 266 H CA 1.522 57.306 56.048 -0.440 0.000 1.334 266 H CB -0.215 29.133 29.762 -0.690 0.000 1.385 266 H HN 0.584 nan 8.280 nan 0.000 0.504 267 Y N 1.681 121.687 120.300 -0.490 0.000 2.165 267 Y HA -0.247 4.351 4.550 0.081 0.000 0.286 267 Y C 2.684 178.397 175.900 -0.312 0.000 1.155 267 Y CA 1.115 58.887 58.100 -0.545 0.000 1.164 267 Y CB -0.420 37.614 38.460 -0.709 0.000 0.978 267 Y HN 0.176 nan 8.280 nan 0.000 0.513 268 A N -0.122 122.538 122.820 -0.266 0.000 1.933 268 A HA -0.250 4.120 4.320 0.083 0.000 0.218 268 A C 2.215 179.673 177.584 -0.210 0.000 1.175 268 A CA 1.829 53.749 52.037 -0.195 0.000 0.628 268 A CB -0.873 18.075 19.000 -0.088 0.000 0.814 268 A HN 0.636 nan 8.150 nan 0.000 0.444 269 E N -1.210 118.878 120.200 -0.186 0.000 2.110 269 E HA -0.216 4.183 4.350 0.083 0.000 0.193 269 E C 1.730 178.218 176.600 -0.187 0.000 0.988 269 E CA 1.378 57.679 56.400 -0.164 0.000 0.804 269 E CB -0.280 29.349 29.700 -0.118 0.000 0.745 269 E HN 0.610 nan 8.360 nan 0.000 0.458 270 F N 1.440 121.161 119.950 -0.383 0.000 2.075 270 F HA -0.162 4.419 4.527 0.090 0.000 0.297 270 F C 1.812 177.456 175.800 -0.259 0.000 1.113 270 F CA 1.500 59.292 58.000 -0.346 0.000 1.218 270 F CB -0.432 38.163 39.000 -0.674 0.000 0.984 270 F HN -0.007 nan 8.300 nan 0.000 0.472 271 L N 0.055 120.869 121.223 -0.683 0.000 2.046 271 L HA -0.205 4.185 4.340 0.083 0.000 0.208 271 L C 2.117 178.684 176.870 -0.505 0.000 1.077 271 L CA 1.506 55.986 54.840 -0.599 0.000 0.747 271 L CB -0.915 40.962 42.059 -0.303 0.000 0.896 271 L HN 0.071 nan 8.230 nan 0.000 0.432 272 D N -0.701 119.457 120.400 -0.404 0.000 2.219 272 D HA -0.130 4.560 4.640 0.083 0.000 0.205 272 D C 2.173 178.205 176.300 -0.446 0.000 0.970 272 D CA 1.160 54.943 54.000 -0.363 0.000 0.851 272 D CB -0.118 40.528 40.800 -0.258 0.000 0.943 272 D HN 0.217 nan 8.370 nan 0.000 0.488 273 T N -0.303 113.912 114.554 -0.564 0.000 2.803 273 T HA -0.130 4.270 4.350 0.083 0.000 0.269 273 T C 1.098 175.204 174.700 -0.991 0.000 1.052 273 T CA 0.905 62.540 62.100 -0.774 0.000 1.136 273 T CB -0.113 68.184 68.868 -0.951 0.000 0.864 273 T HN 0.164 nan 8.240 nan 0.000 0.467 274 F N -0.542 118.989 119.950 -0.699 0.000 2.706 274 F HA 0.443 5.019 4.527 0.081 0.000 0.313 274 F C 1.668 177.025 175.800 -0.739 0.000 1.096 274 F CA -0.345 57.134 58.000 -0.867 0.000 1.219 274 F CB 0.174 38.106 39.000 -1.780 0.000 1.051 274 F HN 0.172 nan 8.300 nan 0.000 0.568 275 G N 0.690 109.140 108.800 -0.584 0.000 2.160 275 G HA2 -0.286 3.723 3.960 0.083 0.000 0.244 275 G HA3 -0.286 3.723 3.960 0.083 0.000 0.244 275 G C -0.069 174.559 174.900 -0.453 0.000 1.022 275 G CA -0.448 44.209 45.100 -0.739 0.000 0.741 275 G HN 0.075 nan 8.290 nan 0.000 0.508 276 F N 1.331 121.041 119.950 -0.400 0.000 2.389 276 F HA 0.494 5.070 4.527 0.081 0.000 0.337 276 F C -0.877 174.748 175.800 -0.291 0.000 1.112 276 F CA -2.902 54.863 58.000 -0.391 0.000 1.192 276 F CB 0.873 39.564 39.000 -0.515 0.000 1.185 276 F HN -0.030 nan 8.300 nan 0.000 0.552 277 P HA 0.071 nan 4.420 nan 0.000 0.278 277 P C -0.530 176.869 177.300 0.165 0.000 1.258 277 P CA -0.531 62.577 63.100 0.014 0.000 0.811 277 P CB 1.132 32.818 31.700 -0.023 0.000 1.063 278 S N 0.174 115.960 115.700 0.144 0.000 3.919 278 S HA 0.093 4.613 4.470 0.083 0.000 0.245 278 S C 1.421 176.134 174.600 0.189 0.000 1.344 278 S CA -0.138 58.207 58.200 0.242 0.000 0.896 278 S CB -1.492 61.831 63.200 0.204 0.000 1.557 278 S HN 0.512 nan 8.310 nan 0.000 0.468 279 T N 1.334 116.002 114.554 0.189 0.000 2.867 279 T HA -0.087 4.313 4.350 0.083 0.000 0.268 279 T C 1.527 176.264 174.700 0.063 0.000 1.057 279 T CA 1.309 63.444 62.100 0.059 0.000 1.136 279 T CB -0.469 68.354 68.868 -0.076 0.000 0.874 279 T HN 0.809 nan 8.240 nan 0.000 0.466 280 I N -2.774 117.882 120.570 0.143 0.000 4.181 280 I HA 0.411 4.631 4.170 0.083 0.000 0.331 280 I C 0.532 176.683 176.117 0.056 0.000 1.312 280 I CA -0.543 60.810 61.300 0.088 0.000 1.146 280 I CB 0.246 38.308 38.000 0.103 0.000 1.074 280 I HN 0.073 nan 8.210 nan 0.000 0.402 281 H N 3.472 122.533 119.070 -0.015 0.000 2.539 281 H HA 0.424 5.029 4.556 0.081 0.000 0.332 281 H C 0.367 175.688 175.328 -0.011 0.000 1.031 281 H CA -0.567 55.424 56.048 -0.094 0.000 1.206 281 H CB 1.623 31.212 29.762 -0.288 0.000 1.446 281 H HN 0.335 nan 8.280 nan 0.000 0.496 282 R N 2.181 122.667 120.500 -0.023 0.000 2.307 282 R HA 0.044 4.434 4.340 0.083 0.000 0.199 282 R C 0.250 176.619 176.300 0.115 0.000 1.000 282 R CA 0.539 56.678 56.100 0.066 0.000 1.023 282 R CB 0.555 30.886 30.300 0.052 0.000 0.908 282 R HN 0.396 nan 8.270 nan 0.000 0.473 283 E N 0.966 121.273 120.200 0.179 0.000 2.364 283 E HA 0.167 4.567 4.350 0.083 0.000 0.203 283 E C 1.906 178.617 176.600 0.185 0.000 0.888 283 E CA 0.756 57.229 56.400 0.121 0.000 0.989 283 E CB 0.166 29.754 29.700 -0.186 0.000 0.985 283 E HN 0.313 nan 8.360 nan 0.000 0.499 284 A N 1.819 124.721 122.820 0.136 0.000 1.978 284 A HA -0.094 4.276 4.320 0.083 0.000 0.220 284 A C 2.361 180.009 177.584 0.106 0.000 1.170 284 A CA 1.853 53.848 52.037 -0.070 0.000 0.636 284 A CB -0.485 18.376 19.000 -0.232 0.000 0.810 284 A HN 0.216 nan 8.150 nan 0.000 0.448 285 A N -0.150 122.744 122.820 0.122 0.000 1.978 285 A HA 0.139 4.509 4.320 0.083 0.000 0.220 285 A C 2.373 179.997 177.584 0.067 0.000 1.170 285 A CA 1.879 53.965 52.037 0.081 0.000 0.636 285 A CB -0.826 18.216 19.000 0.070 0.000 0.810 285 A HN 1.109 nan 8.150 nan 0.000 0.448 286 A N -2.289 120.590 122.820 0.099 0.000 2.121 286 A HA 0.069 4.439 4.320 0.083 0.000 0.218 286 A C 1.669 179.171 177.584 -0.136 0.000 1.154 286 A CA 1.183 53.205 52.037 -0.025 0.000 0.679 286 A CB -0.521 18.437 19.000 -0.071 0.000 0.795 286 A HN 0.609 nan 8.150 nan 0.000 0.458 287 Y N -0.517 119.741 120.300 -0.071 0.000 2.444 287 Y HA 0.205 4.807 4.550 0.086 0.000 0.249 287 Y C 0.972 176.817 175.900 -0.091 0.000 1.134 287 Y CA -0.345 57.705 58.100 -0.084 0.000 1.261 287 Y CB 0.234 38.627 38.460 -0.111 0.000 1.143 287 Y HN 0.298 nan 8.280 nan 0.000 0.523 288 Q N 0.915 120.740 119.800 0.043 0.000 2.327 288 Q HA 0.098 4.488 4.340 0.083 0.000 0.254 288 Q C 0.631 176.597 176.000 -0.057 0.000 0.952 288 Q CA -0.107 55.678 55.803 -0.031 0.000 0.884 288 Q CB 0.943 29.650 28.738 -0.053 0.000 1.224 288 Q HN 0.089 nan 8.270 nan 0.000 0.422 289 K N 1.295 121.646 120.400 -0.082 0.000 2.354 289 K HA 0.107 4.477 4.320 0.083 0.000 0.194 289 K C 0.044 176.579 176.600 -0.108 0.000 1.045 289 K CA 0.320 56.557 56.287 -0.085 0.000 1.026 289 K CB 0.500 32.952 32.500 -0.080 0.000 0.866 289 K HN 0.335 nan 8.250 nan 0.000 0.530 290 K N 1.570 121.883 120.400 -0.145 0.000 2.206 290 K HA 0.199 4.569 4.320 0.083 0.000 0.264 290 K C -0.869 175.609 176.600 -0.203 0.000 0.967 290 K CA -0.190 55.982 56.287 -0.192 0.000 0.844 290 K CB 1.258 33.600 32.500 -0.264 0.000 1.099 290 K HN -0.220 nan 8.250 nan 0.000 0.441 291 T N 6.400 120.837 114.554 -0.195 0.000 2.817 291 T HA 0.131 4.531 4.350 0.083 0.000 0.295 291 T C -2.340 172.172 174.700 -0.314 0.000 0.958 291 T CA -0.937 61.053 62.100 -0.184 0.000 1.157 291 T CB 0.491 69.288 68.868 -0.118 0.000 0.898 291 T HN 0.450 nan 8.240 nan 0.000 0.536 292 P HA 0.110 nan 4.420 nan 0.000 0.269 292 P C 0.145 177.254 177.300 -0.317 0.000 1.215 292 P CA -0.359 62.528 63.100 -0.354 0.000 0.780 292 P CB 0.414 31.985 31.700 -0.214 0.000 0.898 293 Y N 0.640 120.787 120.300 -0.255 0.000 2.439 293 Y HA 0.021 4.621 4.550 0.083 0.000 0.292 293 Y C 0.953 176.931 175.900 0.131 0.000 1.130 293 Y CA 0.697 58.661 58.100 -0.227 0.000 1.254 293 Y CB -0.782 37.474 38.460 -0.340 0.000 1.000 293 Y HN 0.363 nan 8.280 nan 0.000 0.554 294 Y N -3.375 117.084 120.300 0.265 0.000 2.615 294 Y HA 0.637 5.237 4.550 0.082 0.000 0.341 294 Y C -0.151 175.870 175.900 0.201 0.000 1.089 294 Y CA -2.266 56.008 58.100 0.289 0.000 1.049 294 Y CB 0.650 39.357 38.460 0.412 0.000 1.296 294 Y HN -0.227 nan 8.280 nan 0.000 0.470 295 S N -0.300 115.610 115.700 0.350 0.000 2.693 295 S HA 0.239 4.758 4.470 0.083 0.000 0.276 295 S C 0.620 175.357 174.600 0.229 0.000 1.192 295 S CA -0.015 58.316 58.200 0.218 0.000 0.994 295 S CB 1.320 64.665 63.200 0.243 0.000 1.012 295 S HN 0.934 nan 8.310 nan 0.000 0.550 296 E N -0.111 120.112 120.200 0.038 0.000 2.274 296 E HA -0.154 4.245 4.350 0.083 0.000 0.194 296 E C 1.182 177.744 176.600 -0.062 0.000 0.996 296 E CA 1.046 57.428 56.400 -0.031 0.000 0.840 296 E CB -0.500 29.112 29.700 -0.148 0.000 0.772 296 E HN 0.784 nan 8.360 nan 0.000 0.491 297 H N 0.868 120.015 119.070 0.127 0.000 2.524 297 H HA -0.012 4.594 4.556 0.084 0.000 0.282 297 H C 0.775 176.169 175.328 0.110 0.000 1.016 297 H CA 1.215 57.323 56.048 0.101 0.000 1.270 297 H CB 0.070 29.883 29.762 0.084 0.000 1.394 297 H HN 0.285 nan 8.280 nan 0.000 0.568 298 D N 0.479 121.023 120.400 0.239 0.000 2.371 298 D HA -0.026 4.664 4.640 0.083 0.000 0.221 298 D C 1.631 178.010 176.300 0.133 0.000 0.986 298 D CA 0.342 54.459 54.000 0.194 0.000 0.899 298 D CB 0.210 41.158 40.800 0.247 0.000 0.902 298 D HN 0.346 nan 8.370 nan 0.000 0.530 299 L N 0.091 121.384 121.223 0.118 0.000 2.640 299 L HA 0.153 4.542 4.340 0.083 0.000 0.230 299 L C 1.928 178.834 176.870 0.060 0.000 1.123 299 L CA 0.071 54.949 54.840 0.064 0.000 0.900 299 L CB 0.329 42.405 42.059 0.029 0.000 1.146 299 L HN -0.163 nan 8.230 nan 0.000 0.484 300 E N 0.540 120.791 120.200 0.084 0.000 2.046 300 E HA -0.136 4.263 4.350 0.083 0.000 0.190 300 E C 1.943 178.586 176.600 0.072 0.000 0.982 300 E CA 0.927 57.374 56.400 0.080 0.000 0.800 300 E CB 0.046 29.811 29.700 0.108 0.000 0.756 300 E HN 0.400 nan 8.360 nan 0.000 0.449 301 R N 0.767 121.314 120.500 0.078 0.000 2.235 301 R HA 0.034 4.424 4.340 0.083 0.000 0.213 301 R C 1.211 177.558 176.300 0.079 0.000 1.059 301 R CA 0.400 56.545 56.100 0.074 0.000 0.997 301 R CB -0.065 30.280 30.300 0.075 0.000 0.884 301 R HN 0.004 nan 8.270 nan 0.000 0.462 302 G N 0.037 108.887 108.800 0.082 0.000 2.599 302 G HA2 0.163 4.173 3.960 0.083 0.000 0.264 302 G HA3 0.163 4.173 3.960 0.083 0.000 0.264 302 G C -0.629 174.318 174.900 0.077 0.000 1.200 302 G CA -0.260 44.895 45.100 0.091 0.000 0.896 302 G HN -0.028 nan 8.290 nan 0.000 0.536 303 T N 0.776 115.380 114.554 0.083 0.000 2.770 303 T HA 0.303 4.702 4.350 0.083 0.000 0.283 303 T C -0.078 174.666 174.700 0.074 0.000 0.988 303 T CA -0.333 61.812 62.100 0.074 0.000 0.957 303 T CB 1.489 70.403 68.868 0.076 0.000 0.930 303 T HN 0.385 nan 8.240 nan 0.000 0.443 304 L N 4.295 125.561 121.223 0.072 0.000 2.513 304 L HA 0.224 4.614 4.340 0.083 0.000 0.272 304 L C 0.345 177.265 176.870 0.084 0.000 1.187 304 L CA 0.293 55.183 54.840 0.083 0.000 0.895 304 L CB 0.025 42.147 42.059 0.104 0.000 1.147 304 L HN 0.482 nan 8.230 nan 0.000 0.483 305 K N 3.664 124.115 120.400 0.085 0.000 2.368 305 K HA 0.292 4.662 4.320 0.083 0.000 0.282 305 K C 0.116 176.736 176.600 0.033 0.000 1.035 305 K CA 0.150 56.468 56.287 0.051 0.000 0.973 305 K CB 0.334 32.867 32.500 0.054 0.000 0.957 305 K HN 0.819 nan 8.250 nan 0.000 0.474 306 T N -1.682 112.871 114.554 -0.002 0.000 2.888 306 T HA 0.150 4.550 4.350 0.083 0.000 0.288 306 T C -0.444 174.201 174.700 -0.091 0.000 1.063 306 T CA -1.109 60.986 62.100 -0.009 0.000 1.010 306 T CB 1.403 70.294 68.868 0.038 0.000 1.214 306 T HN 0.404 nan 8.240 nan 0.000 0.533 307 D N 1.054 121.394 120.400 -0.101 0.000 2.412 307 D HA 0.054 4.744 4.640 0.083 0.000 0.257 307 D C 1.462 177.684 176.300 -0.131 0.000 1.217 307 D CA -0.181 53.722 54.000 -0.160 0.000 0.897 307 D CB 0.876 41.594 40.800 -0.137 0.000 1.132 307 D HN 0.567 nan 8.370 nan 0.000 0.493 308 V N 2.196 121.998 119.914 -0.188 0.000 3.649 308 V HA 0.342 4.512 4.120 0.083 0.000 0.275 308 V C 1.422 177.465 176.094 -0.086 0.000 1.281 308 V CA 0.651 62.874 62.300 -0.128 0.000 1.143 308 V CB -0.739 30.963 31.823 -0.201 0.000 0.892 308 V HN 0.759 nan 8.190 nan 0.000 0.441 309 G N 1.004 109.729 108.800 -0.124 0.000 2.550 309 G HA2 -0.231 3.779 3.960 0.083 0.000 0.277 309 G HA3 -0.231 3.779 3.960 0.083 0.000 0.277 309 G C 1.149 175.996 174.900 -0.089 0.000 1.190 309 G CA 0.862 45.902 45.100 -0.100 0.000 0.971 309 G HN 1.467 nan 8.290 nan 0.000 0.559 310 A N -0.296 122.491 122.820 -0.054 0.000 1.978 310 A HA 0.274 4.643 4.320 0.083 0.000 0.220 310 A C 2.973 180.531 177.584 -0.044 0.000 1.170 310 A CA 3.339 55.341 52.037 -0.059 0.000 0.636 310 A CB -1.064 17.914 19.000 -0.037 0.000 0.810 310 A HN 2.438 nan 8.150 nan 0.000 0.448 311 A N -0.788 122.066 122.820 0.057 0.000 2.298 311 A HA -0.108 4.262 4.320 0.083 0.000 0.215 311 A C 1.803 179.557 177.584 0.284 0.000 1.193 311 A CA 1.544 53.722 52.037 0.235 0.000 0.697 311 A CB -0.626 18.541 19.000 0.280 0.000 0.774 311 A HN 0.507 nan 8.150 nan 0.000 0.492 312 I N -0.573 120.024 120.570 0.045 0.000 2.500 312 I HA -0.067 4.153 4.170 0.083 0.000 0.252 312 I C 1.908 178.050 176.117 0.041 0.000 1.142 312 I CA 1.285 62.586 61.300 0.002 0.000 1.451 312 I CB -0.298 37.616 38.000 -0.143 0.000 1.093 312 I HN 0.244 nan 8.210 nan 0.000 0.430 313 E N -0.158 119.976 120.200 -0.110 0.000 2.160 313 E HA -0.206 4.194 4.350 0.083 0.000 0.195 313 E C 2.157 178.668 176.600 -0.149 0.000 0.991 313 E CA 1.272 57.565 56.400 -0.177 0.000 0.810 313 E CB -0.307 29.218 29.700 -0.292 0.000 0.742 313 E HN 0.563 nan 8.360 nan 0.000 0.466 314 H N -1.511 117.620 119.070 0.102 0.000 2.372 314 H HA -0.032 4.573 4.556 0.083 0.000 0.301 314 H C 1.746 177.159 175.328 0.142 0.000 1.065 314 H CA 1.104 57.192 56.048 0.068 0.000 1.364 314 H CB -0.542 29.252 29.762 0.054 0.000 1.406 314 H HN 0.285 nan 8.280 nan 0.000 0.521 315 Y N 1.842 122.256 120.300 0.189 0.000 2.128 315 Y HA -0.215 4.385 4.550 0.084 0.000 0.284 315 Y C 2.467 178.463 175.900 0.161 0.000 1.154 315 Y CA 1.325 59.516 58.100 0.151 0.000 1.149 315 Y CB -0.388 38.094 38.460 0.038 0.000 0.976 315 Y HN 0.149 nan 8.280 nan 0.000 0.505 316 N N -0.188 118.670 118.700 0.263 0.000 2.069 316 N HA -0.192 4.598 4.740 0.083 0.000 0.191 316 N C 1.956 177.577 175.510 0.185 0.000 1.031 316 N CA 1.508 54.684 53.050 0.210 0.000 0.852 316 N CB -0.755 37.798 38.487 0.111 0.000 1.018 316 N HN 0.397 nan 8.380 nan 0.000 0.423 317 A N 0.581 123.452 122.820 0.085 0.000 1.898 317 A HA -0.143 4.227 4.320 0.083 0.000 0.216 317 A C 1.872 179.428 177.584 -0.047 0.000 1.181 317 A CA 1.196 53.220 52.037 -0.021 0.000 0.620 317 A CB -0.637 18.290 19.000 -0.122 0.000 0.819 317 A HN 0.354 nan 8.150 nan 0.000 0.442 318 H N -2.184 116.945 119.070 0.098 0.000 2.363 318 H HA -0.125 4.481 4.556 0.083 0.000 0.301 318 H C 2.014 177.404 175.328 0.103 0.000 1.074 318 H CA 1.293 57.383 56.048 0.069 0.000 1.354 318 H CB -0.409 29.374 29.762 0.034 0.000 1.397 318 H HN 0.823 nan 8.280 nan 0.000 0.516 319 W N 3.390 124.739 121.300 0.082 0.000 2.381 319 W HA -0.180 4.530 4.660 0.084 0.000 0.301 319 W C 1.868 178.351 176.519 -0.059 0.000 1.205 319 W CA 1.458 58.789 57.345 -0.022 0.000 1.285 319 W CB -0.000 29.445 29.460 -0.024 0.000 1.133 319 W HN 0.259 nan 8.180 nan 0.000 0.521 320 N N 1.520 120.212 118.700 -0.013 0.000 2.289 320 N HA -0.180 4.610 4.740 0.083 0.000 0.184 320 N C 1.627 177.101 175.510 -0.060 0.000 1.016 320 N CA 1.984 55.022 53.050 -0.019 0.000 0.872 320 N CB -1.090 37.523 38.487 0.210 0.000 0.973 320 N HN 0.156 nan 8.380 nan 0.000 0.433 321 A N 1.167 123.950 122.820 -0.062 0.000 1.872 321 A HA 0.067 4.437 4.320 0.083 0.000 0.214 321 A C 2.585 180.090 177.584 -0.133 0.000 1.187 321 A CA 1.277 53.285 52.037 -0.047 0.000 0.614 321 A CB -0.804 18.194 19.000 -0.003 0.000 0.826 321 A HN 0.129 nan 8.150 nan 0.000 0.442 322 V N 0.196 119.977 119.914 -0.221 0.000 2.332 322 V HA -0.247 3.922 4.120 0.083 0.000 0.248 322 V C 2.718 178.512 176.094 -0.499 0.000 1.055 322 V CA 2.505 64.626 62.300 -0.299 0.000 1.038 322 V CB -0.739 30.864 31.823 -0.366 0.000 0.651 322 V HN 0.634 nan 8.190 nan 0.000 0.450 323 R N -0.657 119.271 120.500 -0.954 0.000 2.140 323 R HA 0.075 4.465 4.340 0.083 0.000 0.213 323 R C 1.385 177.188 176.300 -0.828 0.000 1.059 323 R CA 1.381 56.738 56.100 -1.238 0.000 1.000 323 R CB -0.178 28.871 30.300 -2.085 0.000 0.910 323 R HN 0.456 nan 8.270 nan 0.000 0.455 324 F N -0.499 119.311 119.950 -0.233 0.000 2.688 324 F HA 0.467 5.043 4.527 0.082 0.000 0.310 324 F C 0.393 176.154 175.800 -0.065 0.000 1.098 324 F CA -0.400 57.533 58.000 -0.111 0.000 1.228 324 F CB 0.360 39.301 39.000 -0.097 0.000 1.042 324 F HN -0.242 nan 8.300 nan 0.000 0.557 325 R N 0.000 120.533 120.500 0.055 0.000 2.786 325 R HA 0.000 4.390 4.340 0.083 0.000 0.208 325 R CA 0.000 56.126 56.100 0.044 0.000 0.921 325 R CB 0.000 30.313 30.300 0.021 0.000 0.687 325 R HN 0.000 nan 8.270 nan 0.000 0.535