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 1v0b_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYHGLEKIGE GTYGVVYKAQ NNYGETFALK KIXXXXXXXX XXXXXIREIS DATA SEQUENCE ILKELKHSNI VKLYDVIHTK KRLVLVFEHL DQDLKKLLDV CEGGLESVTA DATA SEQUENCE KSFLLQLLNG IAYCHDRRVL HRDLKPQNLL INREGELKIA DFGLARAFGX DATA SEQUENCE XXXXXXXXXV TLWYRAPDVL MGSKKYSTTI DIWSVGCIFA EMVNGAPLFP DATA SEQUENCE GVSEADQLMR IFRILGTPNS KNWPNVTELP KYDPNFTVYE PLPWESFLKG DATA SEQUENCE LDESGIDLLS KMLKLDPNQR ITAKQALEHA YFKEN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.370 176.600 -0.383 0.000 0.988 3 K CA 0.000 56.182 56.287 -0.174 0.000 0.838 3 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 4 Y N 1.976 122.278 120.300 0.003 0.000 2.446 4 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 4 Y C 0.821 176.767 175.900 0.077 0.000 1.055 4 Y CA -0.693 57.422 58.100 0.024 0.000 1.101 4 Y CB 1.167 39.594 38.460 -0.055 0.000 1.221 4 Y HN 0.404 nan 8.280 nan 0.000 0.460 5 H N -1.275 117.856 119.070 0.101 0.000 2.894 5 H HA 0.583 5.139 4.556 0.000 0.000 0.368 5 H C 0.571 175.934 175.328 0.058 0.000 1.181 5 H CA -1.573 54.505 56.048 0.050 0.000 1.146 5 H CB 1.683 31.451 29.762 0.010 0.000 1.839 5 H HN 0.798 nan 8.280 nan 0.000 0.557 6 G N 0.543 109.374 108.800 0.050 0.000 2.147 6 G HA2 -0.282 3.679 3.960 0.000 0.000 0.244 6 G HA3 -0.282 3.679 3.960 0.000 0.000 0.244 6 G C -0.036 174.855 174.900 -0.014 0.000 1.005 6 G CA 0.067 45.164 45.100 -0.005 0.000 0.713 6 G HN 0.713 nan 8.290 nan 0.000 0.515 7 L N 0.942 122.162 121.223 -0.005 0.000 2.700 7 L HA 0.387 4.727 4.340 0.000 0.000 0.276 7 L C 0.555 177.451 176.870 0.045 0.000 1.200 7 L CA 1.207 56.037 54.840 -0.016 0.000 0.951 7 L CB 0.332 42.335 42.059 -0.094 0.000 1.226 7 L HN 0.435 nan 8.230 nan 0.000 0.489 8 E N 5.295 125.556 120.200 0.101 0.000 2.246 8 E HA 0.243 4.594 4.350 0.000 0.000 0.266 8 E C -1.039 175.683 176.600 0.205 0.000 0.880 8 E CA -0.970 55.506 56.400 0.126 0.000 0.762 8 E CB 1.146 30.876 29.700 0.050 0.000 1.180 8 E HN 0.537 nan 8.360 nan 0.000 0.416 9 K N 5.534 126.047 120.400 0.188 0.000 2.379 9 K HA 0.137 4.457 4.320 0.000 0.000 0.284 9 K C 0.827 177.405 176.600 -0.037 0.000 1.044 9 K CA 0.029 56.314 56.287 -0.004 0.000 0.974 9 K CB 0.381 32.846 32.500 -0.060 0.000 0.962 9 K HN 0.675 nan 8.250 nan 0.000 0.474 10 I N 0.311 120.836 120.570 -0.075 0.000 4.288 10 I HA 0.414 4.584 4.170 0.000 0.000 0.331 10 I C 0.557 176.647 176.117 -0.045 0.000 1.322 10 I CA -0.439 60.847 61.300 -0.024 0.000 1.149 10 I CB 0.895 38.917 38.000 0.036 0.000 1.112 10 I HN 0.660 nan 8.210 nan 0.000 0.403 11 G N 1.390 110.129 108.800 -0.101 0.000 2.322 11 G HA2 0.296 4.256 3.960 0.000 0.000 0.295 11 G HA3 0.296 4.256 3.960 0.000 0.000 0.295 11 G C -2.095 172.730 174.900 -0.125 0.000 1.369 11 G CA -0.621 44.425 45.100 -0.090 0.000 0.821 11 G HN 0.110 nan 8.290 nan 0.000 0.536 12 E N -0.292 119.850 120.200 -0.096 0.000 2.156 12 E HA 0.628 4.978 4.350 0.000 0.000 0.279 12 E C 0.588 177.141 176.600 -0.079 0.000 0.965 12 E CA 0.177 56.520 56.400 -0.095 0.000 0.789 12 E CB 0.989 30.641 29.700 -0.080 0.000 1.098 12 E HN 0.866 nan 8.360 nan 0.000 0.397 13 G N 1.944 110.703 108.800 -0.069 0.000 2.511 13 G HA2 0.206 4.166 3.960 0.000 0.000 0.316 13 G HA3 0.206 4.166 3.960 0.000 0.000 0.316 13 G C 0.571 175.427 174.900 -0.074 0.000 1.210 13 G CA -0.237 44.834 45.100 -0.049 0.000 0.969 13 G HN 0.571 nan 8.290 nan 0.000 0.492 14 T N -0.478 114.018 114.554 -0.098 0.000 2.833 14 T HA -0.124 4.226 4.350 0.000 0.000 0.269 14 T C 1.291 175.747 174.700 -0.406 0.000 1.054 14 T CA 1.677 63.617 62.100 -0.266 0.000 1.135 14 T CB -0.265 68.404 68.868 -0.332 0.000 0.869 14 T HN 0.469 nan 8.240 nan 0.000 0.466 15 Y N 0.202 120.458 120.300 -0.073 0.000 2.481 15 Y HA 0.507 5.057 4.550 0.000 0.000 0.247 15 Y C 1.316 177.172 175.900 -0.073 0.000 1.151 15 Y CA -0.297 57.747 58.100 -0.094 0.000 1.238 15 Y CB 1.078 39.421 38.460 -0.195 0.000 1.179 15 Y HN 0.327 nan 8.280 nan 0.000 0.524 16 G N -0.736 108.098 108.800 0.057 0.000 2.344 16 G HA2 0.259 4.219 3.960 0.000 0.000 0.282 16 G HA3 0.259 4.219 3.960 0.000 0.000 0.282 16 G C -1.810 173.080 174.900 -0.016 0.000 1.281 16 G CA -0.937 44.181 45.100 0.030 0.000 0.877 16 G HN -0.231 nan 8.290 nan 0.000 0.494 17 V N 0.212 120.103 119.914 -0.038 0.000 2.583 17 V HA 0.492 4.613 4.120 0.000 0.000 0.287 17 V C 0.409 176.344 176.094 -0.265 0.000 1.051 17 V CA -0.441 61.739 62.300 -0.199 0.000 1.010 17 V CB 1.240 32.897 31.823 -0.278 0.000 0.988 17 V HN 0.615 nan 8.190 nan 0.000 0.478 18 V N 5.610 125.325 119.914 -0.332 0.000 2.398 18 V HA 0.509 4.630 4.120 0.000 0.000 0.286 18 V C -0.705 175.195 176.094 -0.322 0.000 1.026 18 V CA -0.494 61.695 62.300 -0.185 0.000 0.868 18 V CB 1.103 32.891 31.823 -0.058 0.000 0.982 18 V HN 0.757 nan 8.190 nan 0.000 0.443 19 Y N 2.452 122.771 120.300 0.032 0.000 2.659 19 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 19 Y C 0.096 175.994 175.900 -0.004 0.000 1.064 19 Y CA -1.201 56.902 58.100 0.006 0.000 1.141 19 Y CB 1.628 40.078 38.460 -0.016 0.000 1.316 19 Y HN 0.421 nan 8.280 nan 0.000 0.509 20 K N 0.832 121.317 120.400 0.143 0.000 2.324 20 K HA 0.901 5.221 4.320 0.000 0.000 0.253 20 K C -1.542 175.054 176.600 -0.006 0.000 0.932 20 K CA -0.551 55.722 56.287 -0.024 0.000 0.799 20 K CB 1.595 34.019 32.500 -0.127 0.000 1.154 20 K HN 0.854 nan 8.250 nan 0.000 0.425 21 A N 2.846 125.659 122.820 -0.011 0.000 2.599 21 A HA 0.461 4.782 4.320 0.000 0.000 0.290 21 A C -1.830 175.803 177.584 0.082 0.000 1.101 21 A CA -0.834 51.214 52.037 0.019 0.000 0.674 21 A CB 1.738 20.769 19.000 0.051 0.000 1.277 21 A HN 0.647 nan 8.150 nan 0.000 0.419 22 Q N 0.824 120.593 119.800 -0.051 0.000 2.365 22 Q HA 0.393 4.733 4.340 0.000 0.000 0.269 22 Q C -0.910 175.091 176.000 0.002 0.000 1.061 22 Q CA -1.086 54.675 55.803 -0.071 0.000 0.816 22 Q CB 2.339 30.841 28.738 -0.393 0.000 1.325 22 Q HN 0.855 nan 8.270 nan 0.000 0.446 23 N N 1.006 119.827 118.700 0.202 0.000 2.458 23 N HA 0.116 4.857 4.740 0.000 0.000 0.271 23 N C 0.329 175.901 175.510 0.103 0.000 1.210 23 N CA -0.480 52.566 53.050 -0.005 0.000 0.978 23 N CB 0.444 38.943 38.487 0.021 0.000 1.206 23 N HN 0.401 nan 8.380 nan 0.000 0.536 24 N N -0.165 118.476 118.700 -0.097 0.000 2.192 24 N HA -0.192 4.549 4.740 0.000 0.000 0.188 24 N C 0.678 176.043 175.510 -0.242 0.000 1.013 24 N CA 1.331 54.246 53.050 -0.225 0.000 0.863 24 N CB -0.454 37.764 38.487 -0.448 0.000 0.990 24 N HN 0.592 nan 8.380 nan 0.000 0.430 25 Y N 0.092 120.420 120.300 0.046 0.000 2.553 25 Y HA 0.161 4.711 4.550 0.001 0.000 0.303 25 Y C 1.818 177.762 175.900 0.072 0.000 1.194 25 Y CA 0.252 58.386 58.100 0.057 0.000 1.305 25 Y CB -0.290 38.211 38.460 0.068 0.000 1.045 25 Y HN 0.119 nan 8.280 nan 0.000 0.514 26 G N -0.310 108.603 108.800 0.188 0.000 2.148 26 G HA2 -0.249 3.712 3.960 0.000 0.000 0.254 26 G HA3 -0.249 3.712 3.960 0.000 0.000 0.254 26 G C -0.122 174.846 174.900 0.113 0.000 0.981 26 G CA -0.089 45.100 45.100 0.148 0.000 0.670 26 G HN 0.253 nan 8.290 nan 0.000 0.528 27 E N 0.885 121.176 120.200 0.152 0.000 2.231 27 E HA 0.491 4.841 4.350 0.000 0.000 0.277 27 E C 0.424 176.973 176.600 -0.086 0.000 0.999 27 E CA -0.248 56.149 56.400 -0.005 0.000 0.827 27 E CB 1.132 30.796 29.700 -0.060 0.000 1.101 27 E HN 0.167 nan 8.360 nan 0.000 0.393 28 T N 2.463 116.869 114.554 -0.248 0.000 2.913 28 T HA 0.441 4.791 4.350 0.000 0.000 0.297 28 T C -0.282 174.094 174.700 -0.540 0.000 1.029 28 T CA 0.149 62.110 62.100 -0.232 0.000 1.104 28 T CB 0.072 68.825 68.868 -0.191 0.000 0.964 28 T HN 0.204 nan 8.240 nan 0.000 0.532 29 F N -0.093 119.839 119.950 -0.029 0.000 2.645 29 F HA 0.604 5.131 4.527 0.000 0.000 0.310 29 F C -0.149 175.659 175.800 0.014 0.000 1.102 29 F CA -1.343 56.663 58.000 0.011 0.000 0.952 29 F CB 1.552 40.547 39.000 -0.009 0.000 1.326 29 F HN 0.598 nan 8.300 nan 0.000 0.456 30 A N 2.804 125.824 122.820 0.334 0.000 2.276 30 A HA 0.823 5.143 4.320 0.000 0.000 0.316 30 A C -1.235 176.498 177.584 0.249 0.000 1.229 30 A CA -0.533 51.675 52.037 0.284 0.000 0.851 30 A CB 0.379 19.604 19.000 0.374 0.000 1.165 30 A HN 0.705 nan 8.150 nan 0.000 0.513 31 L N 2.422 123.745 121.223 0.165 0.000 2.305 31 L HA 0.495 4.836 4.340 0.000 0.000 0.284 31 L C 0.154 177.158 176.870 0.224 0.000 1.013 31 L CA -0.524 54.374 54.840 0.097 0.000 0.819 31 L CB 1.669 43.681 42.059 -0.077 0.000 1.227 31 L HN 0.758 nan 8.230 nan 0.000 0.417 32 K N 4.278 124.803 120.400 0.207 0.000 2.293 32 K HA 0.289 4.609 4.320 0.000 0.000 0.267 32 K C -0.623 176.061 176.600 0.141 0.000 1.010 32 K CA -0.657 55.758 56.287 0.213 0.000 0.875 32 K CB 1.334 34.031 32.500 0.328 0.000 1.106 32 K HN 0.445 nan 8.250 nan 0.000 0.450 33 K N 6.188 126.687 120.400 0.166 0.000 2.201 33 K HA 0.214 4.534 4.320 0.000 0.000 0.278 33 K C -0.249 176.394 176.600 0.072 0.000 1.027 33 K CA -0.652 55.712 56.287 0.129 0.000 0.909 33 K CB 0.615 33.247 32.500 0.220 0.000 1.062 33 K HN 0.474 nan 8.250 nan 0.000 0.465 49 R N 1.553 122.009 120.500 -0.074 0.000 2.170 49 R HA -0.147 4.194 4.340 0.000 0.000 0.242 49 R C 1.768 178.047 176.300 -0.035 0.000 1.145 49 R CA 1.440 57.512 56.100 -0.047 0.000 0.984 49 R CB 0.061 30.336 30.300 -0.043 0.000 0.869 49 R HN 0.418 nan 8.270 nan 0.000 0.455 50 E N 0.429 120.598 120.200 -0.051 0.000 2.072 50 E HA -0.123 4.227 4.350 0.000 0.000 0.190 50 E C 1.994 178.595 176.600 0.002 0.000 0.982 50 E CA 1.018 57.398 56.400 -0.033 0.000 0.803 50 E CB -0.025 29.635 29.700 -0.068 0.000 0.755 50 E HN 0.219 nan 8.360 nan 0.000 0.453 51 I N 1.526 122.097 120.570 0.000 0.000 2.179 51 I HA -0.266 3.904 4.170 0.000 0.000 0.242 51 I C 2.514 178.656 176.117 0.042 0.000 1.088 51 I CA 1.300 62.638 61.300 0.063 0.000 1.357 51 I CB -0.668 37.392 38.000 0.101 0.000 1.051 51 I HN 0.006 nan 8.210 nan 0.000 0.409 52 S N 1.153 116.860 115.700 0.011 0.000 2.351 52 S HA -0.201 4.269 4.470 0.000 0.000 0.220 52 S C 2.084 176.694 174.600 0.017 0.000 1.035 52 S CA 1.389 59.592 58.200 0.005 0.000 1.031 52 S CB -1.288 61.907 63.200 -0.009 0.000 0.928 52 S HN 0.427 nan 8.310 nan 0.000 0.433 53 I N 1.294 121.874 120.570 0.017 0.000 2.623 53 I HA -0.149 4.021 4.170 0.000 0.000 0.261 53 I C 1.382 177.526 176.117 0.044 0.000 1.204 53 I CA 0.630 61.944 61.300 0.024 0.000 1.444 53 I CB -0.559 37.452 38.000 0.018 0.000 1.094 53 I HN 0.217 nan 8.210 nan 0.000 0.451 54 L N 0.336 121.596 121.223 0.062 0.000 2.551 54 L HA -0.084 4.256 4.340 0.000 0.000 0.228 54 L C 2.138 179.060 176.870 0.087 0.000 1.153 54 L CA 1.339 56.236 54.840 0.096 0.000 0.851 54 L CB -0.894 41.246 42.059 0.136 0.000 0.959 54 L HN 0.160 nan 8.230 nan 0.000 0.451 55 K N 0.276 120.707 120.400 0.050 0.000 2.211 55 K HA -0.172 4.148 4.320 0.000 0.000 0.203 55 K C 1.524 178.142 176.600 0.031 0.000 1.050 55 K CA 1.209 57.512 56.287 0.026 0.000 0.945 55 K CB 0.008 32.511 32.500 0.007 0.000 0.732 55 K HN 0.534 nan 8.250 nan 0.000 0.451 56 E N 1.044 121.273 120.200 0.049 0.000 2.512 56 E HA -0.047 4.303 4.350 0.000 0.000 0.195 56 E C -0.115 176.557 176.600 0.120 0.000 1.083 56 E CA 0.087 56.525 56.400 0.063 0.000 0.873 56 E CB -0.118 29.612 29.700 0.050 0.000 0.897 56 E HN 0.176 nan 8.360 nan 0.000 0.514 57 L N 2.589 123.891 121.223 0.133 0.000 2.401 57 L HA 0.254 4.594 4.340 0.000 0.000 0.283 57 L C -0.326 176.601 176.870 0.095 0.000 1.151 57 L CA -0.082 54.890 54.840 0.221 0.000 0.942 57 L CB 0.131 42.301 42.059 0.186 0.000 1.283 57 L HN 0.044 nan 8.230 nan 0.000 0.442 58 K N 3.501 123.934 120.400 0.055 0.000 2.394 58 K HA 0.495 4.816 4.320 0.000 0.000 0.260 58 K C -0.846 175.532 176.600 -0.371 0.000 0.967 58 K CA -0.712 55.512 56.287 -0.105 0.000 0.855 58 K CB 1.825 34.301 32.500 -0.039 0.000 1.101 58 K HN 0.374 nan 8.250 nan 0.000 0.433 59 H N 1.792 120.569 119.070 -0.489 0.000 3.222 59 H HA -0.038 4.518 4.556 0.000 0.000 0.315 59 H C 0.637 175.774 175.328 -0.318 0.000 1.116 59 H CA -0.059 55.628 56.048 -0.603 0.000 1.511 59 H CB 1.508 30.649 29.762 -1.034 0.000 2.059 59 H HN 0.694 nan 8.280 nan 0.000 0.420 60 S N 3.353 118.738 115.700 -0.526 0.000 2.462 60 S HA -0.245 4.225 4.470 0.000 0.000 0.255 60 S C 0.680 175.236 174.600 -0.072 0.000 1.058 60 S CA 1.885 59.922 58.200 -0.272 0.000 1.019 60 S CB -0.070 62.949 63.200 -0.302 0.000 0.801 60 S HN 0.661 nan 8.310 nan 0.000 0.491 61 N N 0.551 119.366 118.700 0.192 0.000 2.234 61 N HA 0.346 5.086 4.740 0.000 0.000 0.227 61 N C -0.907 174.657 175.510 0.089 0.000 1.151 61 N CA -0.076 53.078 53.050 0.173 0.000 0.865 61 N CB 0.613 39.220 38.487 0.201 0.000 1.066 61 N HN 0.379 nan 8.380 nan 0.000 0.515 62 I N 1.355 121.957 120.570 0.053 0.000 2.466 62 I HA 0.242 4.412 4.170 0.000 0.000 0.289 62 I C 0.244 176.381 176.117 0.034 0.000 1.026 62 I CA -0.935 60.380 61.300 0.024 0.000 1.078 62 I CB 2.014 39.992 38.000 -0.037 0.000 1.249 62 I HN -0.336 nan 8.210 nan 0.000 0.429 63 V N 6.694 126.635 119.914 0.045 0.000 2.475 63 V HA -0.070 4.050 4.120 0.000 0.000 0.292 63 V C 0.976 177.154 176.094 0.141 0.000 1.003 63 V CA 0.069 62.399 62.300 0.050 0.000 1.120 63 V CB -0.058 31.727 31.823 -0.064 0.000 0.937 63 V HN 0.655 nan 8.190 nan 0.000 0.476 64 K N 4.810 125.296 120.400 0.143 0.000 2.368 64 K HA 0.212 4.532 4.320 0.000 0.000 0.282 64 K C -0.495 176.254 176.600 0.249 0.000 1.035 64 K CA -0.683 55.654 56.287 0.082 0.000 0.973 64 K CB 0.592 33.011 32.500 -0.136 0.000 0.957 64 K HN 0.506 nan 8.250 nan 0.000 0.474 65 L N 6.219 127.555 121.223 0.188 0.000 2.260 65 L HA 0.169 4.510 4.340 0.000 0.000 0.289 65 L C -0.391 176.441 176.870 -0.063 0.000 1.057 65 L CA 0.222 55.122 54.840 0.099 0.000 0.811 65 L CB 0.456 42.550 42.059 0.058 0.000 1.184 65 L HN 0.721 nan 8.230 nan 0.000 0.429 66 Y N 2.015 122.315 120.300 0.001 0.000 2.177 66 Y HA 0.167 4.717 4.550 0.001 0.000 0.291 66 Y C 0.883 176.753 175.900 -0.049 0.000 1.117 66 Y CA 0.814 58.926 58.100 0.019 0.000 1.114 66 Y CB 0.269 38.769 38.460 0.066 0.000 1.017 66 Y HN 0.663 nan 8.280 nan 0.000 0.505 67 D N -2.113 118.315 120.400 0.047 0.000 2.570 67 D HA 0.472 5.112 4.640 0.000 0.000 0.244 67 D C -1.663 174.582 176.300 -0.092 0.000 1.178 67 D CA -0.452 53.542 54.000 -0.010 0.000 0.881 67 D CB 2.179 42.992 40.800 0.021 0.000 1.453 67 D HN -0.276 nan 8.370 nan 0.000 0.447 68 V N 2.632 122.515 119.914 -0.051 0.000 2.380 68 V HA 0.348 4.468 4.120 0.000 0.000 0.268 68 V C -0.157 175.941 176.094 0.006 0.000 1.008 68 V CA -0.573 61.698 62.300 -0.048 0.000 0.823 68 V CB 0.484 32.289 31.823 -0.029 0.000 1.053 68 V HN 0.456 nan 8.190 nan 0.000 0.446 69 I N 3.177 123.749 120.570 0.002 0.000 2.471 69 I HA 0.285 4.456 4.170 0.000 0.000 0.286 69 I C 0.079 176.258 176.117 0.103 0.000 1.079 69 I CA -0.106 61.218 61.300 0.041 0.000 1.398 69 I CB 0.416 38.420 38.000 0.007 0.000 1.403 69 I HN 0.539 nan 8.210 nan 0.000 0.530 70 H N 5.048 124.119 119.070 0.000 0.000 2.718 70 H HA 0.375 4.932 4.556 0.001 0.000 0.295 70 H C -0.742 174.591 175.328 0.008 0.000 1.051 70 H CA -0.602 55.452 56.048 0.010 0.000 1.260 70 H CB 0.809 30.580 29.762 0.015 0.000 1.403 70 H HN 0.633 nan 8.280 nan 0.000 0.488 71 T N 2.434 116.858 114.554 -0.215 0.000 2.809 71 T HA 0.283 4.634 4.350 0.000 0.000 0.284 71 T C -0.564 174.002 174.700 -0.223 0.000 0.992 71 T CA -1.252 60.741 62.100 -0.178 0.000 0.957 71 T CB 1.035 69.854 68.868 -0.083 0.000 0.942 71 T HN 0.475 nan 8.240 nan 0.000 0.439 72 K N 3.056 123.337 120.400 -0.199 0.000 4.789 72 K HA -0.214 4.107 4.320 0.000 0.000 0.290 72 K C 0.128 176.638 176.600 -0.150 0.000 0.798 72 K CA 0.809 57.011 56.287 -0.141 0.000 0.860 72 K CB -1.389 31.065 32.500 -0.076 0.000 1.852 72 K HN 1.041 nan 8.250 nan 0.000 0.413 73 K N 0.028 120.300 120.400 -0.214 0.000 3.156 73 K HA -0.266 4.054 4.320 0.000 0.000 0.266 73 K C -0.249 176.303 176.600 -0.079 0.000 0.966 73 K CA 1.047 57.264 56.287 -0.118 0.000 0.719 73 K CB -0.845 31.639 32.500 -0.026 0.000 1.333 73 K HN 0.507 nan 8.250 nan 0.000 0.468 74 R N 0.840 121.257 120.500 -0.139 0.000 2.984 74 R HA 0.148 4.488 4.340 0.000 0.000 0.252 74 R C -0.989 175.302 176.300 -0.015 0.000 1.842 74 R CA -0.829 55.243 56.100 -0.047 0.000 1.389 74 R CB 0.694 30.963 30.300 -0.051 0.000 1.454 74 R HN 0.050 nan 8.270 nan 0.000 0.578 75 L N 2.581 123.855 121.223 0.085 0.000 2.416 75 L HA 0.343 4.683 4.340 0.000 0.000 0.272 75 L C -0.669 176.239 176.870 0.063 0.000 1.161 75 L CA 0.258 55.191 54.840 0.154 0.000 0.845 75 L CB 1.282 43.483 42.059 0.236 0.000 1.119 75 L HN 0.182 nan 8.230 nan 0.000 0.464 76 V N 6.107 126.043 119.914 0.036 0.000 2.760 76 V HA 0.459 4.579 4.120 0.000 0.000 0.309 76 V C -0.426 175.626 176.094 -0.070 0.000 1.077 76 V CA -0.700 61.590 62.300 -0.016 0.000 0.910 76 V CB 1.962 33.756 31.823 -0.049 0.000 1.008 76 V HN 0.603 nan 8.190 nan 0.000 0.424 77 L N 4.108 125.263 121.223 -0.113 0.000 2.329 77 L HA 0.695 5.036 4.340 0.000 0.000 0.279 77 L C -0.734 175.923 176.870 -0.356 0.000 1.014 77 L CA -0.938 53.713 54.840 -0.315 0.000 0.814 77 L CB 2.044 43.818 42.059 -0.475 0.000 1.257 77 L HN 0.356 nan 8.230 nan 0.000 0.424 78 V N 3.310 122.985 119.914 -0.398 0.000 2.328 78 V HA 0.444 4.564 4.120 0.000 0.000 0.278 78 V C -0.364 175.668 176.094 -0.103 0.000 1.021 78 V CA -0.254 61.915 62.300 -0.218 0.000 0.838 78 V CB 0.679 32.377 31.823 -0.208 0.000 0.999 78 V HN 0.429 nan 8.190 nan 0.000 0.447 79 F N 1.921 122.039 119.950 0.280 0.000 2.598 79 F HA 0.509 5.037 4.527 0.000 0.000 0.327 79 F C 0.801 176.904 175.800 0.505 0.000 1.057 79 F CA -1.078 57.151 58.000 0.382 0.000 0.957 79 F CB 1.396 40.529 39.000 0.222 0.000 1.278 79 F HN 0.583 nan 8.300 nan 0.000 0.484 80 E N 0.091 120.761 120.200 0.783 0.000 2.404 80 E HA 0.091 4.442 4.350 0.000 0.000 0.261 80 E C -1.309 175.498 176.600 0.345 0.000 1.074 80 E CA -0.401 56.325 56.400 0.544 0.000 0.917 80 E CB 0.888 30.863 29.700 0.458 0.000 0.965 80 E HN 0.683 nan 8.360 nan 0.000 0.433 81 H N 1.515 120.649 119.070 0.107 0.000 2.499 81 H HA 0.572 5.128 4.556 0.000 0.000 0.340 81 H C -1.498 173.841 175.328 0.019 0.000 1.148 81 H CA -0.723 55.361 56.048 0.060 0.000 1.215 81 H CB 1.067 30.841 29.762 0.021 0.000 1.529 81 H HN 0.436 nan 8.280 nan 0.000 0.510 82 L N 3.682 124.464 121.223 -0.736 0.000 2.482 82 L HA 0.222 4.562 4.340 0.000 0.000 0.263 82 L C 0.349 176.828 176.870 -0.651 0.000 0.957 82 L CA -0.583 53.929 54.840 -0.547 0.000 0.836 82 L CB 2.296 44.210 42.059 -0.242 0.000 1.324 82 L HN 0.681 nan 8.230 nan 0.000 0.406 83 D N 0.188 120.361 120.400 -0.379 0.000 2.178 83 D HA -0.030 4.610 4.640 0.000 0.000 0.202 83 D C 0.251 176.488 176.300 -0.105 0.000 0.974 83 D CA 1.350 55.247 54.000 -0.172 0.000 0.841 83 D CB 0.389 41.160 40.800 -0.048 0.000 0.953 83 D HN 0.542 nan 8.370 nan 0.000 0.478 84 Q N -0.374 119.359 119.800 -0.112 0.000 2.633 84 Q HA 0.485 4.825 4.340 0.000 0.000 0.292 84 Q C -1.189 174.743 176.000 -0.113 0.000 1.089 84 Q CA -0.973 54.780 55.803 -0.084 0.000 0.811 84 Q CB 2.159 30.864 28.738 -0.056 0.000 1.472 84 Q HN -0.015 nan 8.270 nan 0.000 0.464 85 D N -1.158 119.178 120.400 -0.107 0.000 2.579 85 D HA 0.181 4.821 4.640 0.000 0.000 0.257 85 D C -0.052 176.160 176.300 -0.147 0.000 1.176 85 D CA -0.801 53.115 54.000 -0.139 0.000 0.914 85 D CB 0.604 41.334 40.800 -0.117 0.000 1.431 85 D HN 0.404 nan 8.370 nan 0.000 0.454 86 L N 0.538 121.646 121.223 -0.193 0.000 2.127 86 L HA -0.024 4.316 4.340 0.000 0.000 0.211 86 L C 1.973 178.801 176.870 -0.070 0.000 1.089 86 L CA 1.916 56.648 54.840 -0.179 0.000 0.757 86 L CB -0.623 41.313 42.059 -0.206 0.000 0.899 86 L HN 0.659 nan 8.230 nan 0.000 0.434 87 K N -0.518 119.847 120.400 -0.059 0.000 2.057 87 K HA -0.206 4.115 4.320 0.000 0.000 0.207 87 K C 2.140 178.741 176.600 0.002 0.000 1.049 87 K CA 1.583 57.863 56.287 -0.011 0.000 0.931 87 K CB -0.046 32.445 32.500 -0.016 0.000 0.714 87 K HN 0.315 nan 8.250 nan 0.000 0.440 88 K N 0.317 120.707 120.400 -0.016 0.000 2.032 88 K HA -0.178 4.143 4.320 0.000 0.000 0.209 88 K C 2.078 178.687 176.600 0.015 0.000 1.048 88 K CA 1.315 57.600 56.287 -0.003 0.000 0.927 88 K CB -0.225 32.266 32.500 -0.015 0.000 0.712 88 K HN 0.073 nan 8.250 nan 0.000 0.441 89 L N 1.215 122.447 121.223 0.016 0.000 2.083 89 L HA -0.133 4.208 4.340 0.000 0.000 0.209 89 L C 1.937 178.847 176.870 0.066 0.000 1.083 89 L CA 1.477 56.349 54.840 0.053 0.000 0.752 89 L CB -0.264 41.846 42.059 0.086 0.000 0.899 89 L HN 0.152 nan 8.230 nan 0.000 0.433 90 L N -1.394 119.864 121.223 0.059 0.000 2.179 90 L HA -0.116 4.224 4.340 0.000 0.000 0.208 90 L C 1.812 178.716 176.870 0.056 0.000 1.096 90 L CA 0.643 55.524 54.840 0.068 0.000 0.779 90 L CB -0.483 41.621 42.059 0.075 0.000 0.922 90 L HN 0.161 nan 8.230 nan 0.000 0.443 91 D N -0.456 119.973 120.400 0.048 0.000 2.350 91 D HA -0.093 4.547 4.640 0.000 0.000 0.216 91 D C 1.811 178.132 176.300 0.035 0.000 0.968 91 D CA 1.081 55.107 54.000 0.042 0.000 0.894 91 D CB 0.336 41.157 40.800 0.036 0.000 0.909 91 D HN 0.319 nan 8.370 nan 0.000 0.520 92 V N -2.811 117.124 119.914 0.036 0.000 3.605 92 V HA 0.266 4.386 4.120 0.000 0.000 0.284 92 V C 0.645 176.759 176.094 0.033 0.000 1.386 92 V CA -0.471 61.848 62.300 0.031 0.000 1.053 92 V CB -0.400 31.441 31.823 0.029 0.000 0.857 92 V HN -0.055 nan 8.190 nan 0.000 0.436 93 C N 1.445 120.768 119.300 0.040 0.000 2.341 93 C HA 0.657 5.117 4.460 0.000 0.000 0.338 93 C C 0.145 175.154 174.990 0.032 0.000 1.257 93 C CA -0.395 58.646 59.018 0.039 0.000 1.883 93 C CB 0.636 28.407 27.740 0.051 0.000 2.334 93 C HN 0.647 nan 8.230 nan 0.000 0.524 94 E N 0.463 120.678 120.200 0.025 0.000 2.166 94 E HA 0.475 4.825 4.350 0.000 0.000 0.275 94 E C 0.799 177.409 176.600 0.017 0.000 0.941 94 E CA 0.333 56.745 56.400 0.019 0.000 0.784 94 E CB 1.096 30.805 29.700 0.014 0.000 1.115 94 E HN 1.055 nan 8.360 nan 0.000 0.399 95 G N 2.765 111.573 108.800 0.013 0.000 2.148 95 G HA2 -0.179 3.781 3.960 0.000 0.000 0.254 95 G HA3 -0.179 3.781 3.960 0.000 0.000 0.254 95 G C 0.536 175.445 174.900 0.015 0.000 0.981 95 G CA 0.160 45.265 45.100 0.009 0.000 0.670 95 G HN 1.331 nan 8.290 nan 0.000 0.528 96 G N -1.749 107.067 108.800 0.027 0.000 2.661 96 G HA2 0.181 4.141 3.960 0.000 0.000 0.685 96 G HA3 0.181 4.141 3.960 0.000 0.000 0.685 96 G C -0.121 174.809 174.900 0.049 0.000 1.298 96 G CA -0.376 44.749 45.100 0.041 0.000 0.855 96 G HN 1.148 nan 8.290 nan 0.000 0.560 97 L N 0.294 121.559 121.223 0.069 0.000 2.466 97 L HA 0.380 4.721 4.340 0.000 0.000 0.257 97 L C 0.815 177.708 176.870 0.039 0.000 1.189 97 L CA -0.847 54.032 54.840 0.065 0.000 0.813 97 L CB 0.371 42.487 42.059 0.097 0.000 1.118 97 L HN 0.500 nan 8.230 nan 0.000 0.471 98 E N 0.875 121.082 120.200 0.012 0.000 2.351 98 E HA -0.008 4.343 4.350 0.000 0.000 0.266 98 E C 1.163 177.761 176.600 -0.004 0.000 1.031 98 E CA 0.289 56.687 56.400 -0.003 0.000 0.911 98 E CB 0.989 30.674 29.700 -0.024 0.000 0.986 98 E HN 0.697 nan 8.360 nan 0.000 0.446 99 S N 2.596 118.307 115.700 0.019 0.000 2.425 99 S HA -0.307 4.163 4.470 0.000 0.000 0.256 99 S C 1.889 176.495 174.600 0.008 0.000 1.101 99 S CA 1.840 60.067 58.200 0.045 0.000 1.188 99 S CB -0.789 62.433 63.200 0.037 0.000 1.085 99 S HN 0.416 nan 8.310 nan 0.000 0.439 100 V N 1.825 121.715 119.914 -0.039 0.000 2.720 100 V HA -0.124 3.996 4.120 0.000 0.000 0.256 100 V C 2.317 178.332 176.094 -0.133 0.000 1.082 100 V CA 2.526 64.778 62.300 -0.080 0.000 1.101 100 V CB -1.184 30.593 31.823 -0.077 0.000 0.693 100 V HN 0.757 nan 8.190 nan 0.000 0.479 101 T N 0.047 114.502 114.554 -0.165 0.000 2.894 101 T HA 0.106 4.457 4.350 0.000 0.000 0.258 101 T C 1.992 176.449 174.700 -0.406 0.000 1.043 101 T CA 1.193 63.075 62.100 -0.363 0.000 1.141 101 T CB -0.286 68.382 68.868 -0.332 0.000 0.873 101 T HN 0.633 nan 8.240 nan 0.000 0.449 102 A N 1.723 124.475 122.820 -0.113 0.000 1.933 102 A HA -0.114 4.206 4.320 0.000 0.000 0.218 102 A C 2.183 179.826 177.584 0.098 0.000 1.175 102 A CA 1.897 53.975 52.037 0.068 0.000 0.628 102 A CB -0.481 18.638 19.000 0.200 0.000 0.814 102 A HN 0.462 nan 8.150 nan 0.000 0.444 103 K N -0.452 119.994 120.400 0.077 0.000 2.057 103 K HA -0.123 4.197 4.320 0.000 0.000 0.206 103 K C 2.363 179.023 176.600 0.100 0.000 1.050 103 K CA 1.506 57.864 56.287 0.117 0.000 0.935 103 K CB -0.243 32.200 32.500 -0.096 0.000 0.715 103 K HN 0.407 nan 8.250 nan 0.000 0.439 104 S N -0.028 115.640 115.700 -0.053 0.000 2.356 104 S HA -0.124 4.346 4.470 0.000 0.000 0.223 104 S C 1.777 176.413 174.600 0.060 0.000 1.032 104 S CA 1.216 59.376 58.200 -0.067 0.000 1.005 104 S CB -0.455 62.627 63.200 -0.196 0.000 0.867 104 S HN 0.430 nan 8.310 nan 0.000 0.449 105 F N 0.658 120.615 119.950 0.012 0.000 2.134 105 F HA -0.108 4.419 4.527 0.001 0.000 0.299 105 F C 2.285 178.074 175.800 -0.019 0.000 1.097 105 F CA 0.619 58.616 58.000 -0.005 0.000 1.264 105 F CB -0.327 38.676 39.000 0.005 0.000 1.001 105 F HN 0.278 nan 8.300 nan 0.000 0.479 106 L N 0.310 121.641 121.223 0.180 0.000 2.012 106 L HA -0.234 4.107 4.340 0.000 0.000 0.210 106 L C 2.195 179.085 176.870 0.033 0.000 1.073 106 L CA 1.470 56.351 54.840 0.068 0.000 0.748 106 L CB -0.900 41.144 42.059 -0.025 0.000 0.891 106 L HN 0.100 nan 8.230 nan 0.000 0.431 107 L N -0.631 120.574 121.223 -0.030 0.000 2.042 107 L HA -0.257 4.083 4.340 0.000 0.000 0.210 107 L C 2.490 179.253 176.870 -0.177 0.000 1.076 107 L CA 1.885 56.513 54.840 -0.353 0.000 0.749 107 L CB -0.736 41.108 42.059 -0.359 0.000 0.893 107 L HN 0.458 nan 8.230 nan 0.000 0.432 108 Q N -1.302 118.472 119.800 -0.043 0.000 2.083 108 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 108 Q C 2.185 178.183 176.000 -0.004 0.000 0.969 108 Q CA 1.493 57.298 55.803 0.004 0.000 0.838 108 Q CB -0.327 28.451 28.738 0.066 0.000 0.900 108 Q HN 0.477 nan 8.270 nan 0.000 0.436 109 L N 0.756 121.977 121.223 -0.004 0.000 2.017 109 L HA -0.174 4.166 4.340 0.000 0.000 0.208 109 L C 1.952 178.799 176.870 -0.037 0.000 1.073 109 L CA 1.676 56.506 54.840 -0.016 0.000 0.745 109 L CB -0.469 41.582 42.059 -0.014 0.000 0.894 109 L HN 0.173 nan 8.230 nan 0.000 0.432 110 L N -0.300 120.890 121.223 -0.056 0.000 2.083 110 L HA -0.198 4.142 4.340 0.000 0.000 0.209 110 L C 2.417 179.226 176.870 -0.101 0.000 1.083 110 L CA 1.135 55.933 54.840 -0.069 0.000 0.752 110 L CB -0.778 41.242 42.059 -0.066 0.000 0.899 110 L HN 0.411 nan 8.230 nan 0.000 0.433 111 N N 0.200 118.838 118.700 -0.103 0.000 2.120 111 N HA -0.134 4.606 4.740 0.000 0.000 0.188 111 N C 1.826 177.177 175.510 -0.265 0.000 1.024 111 N CA 1.617 54.614 53.050 -0.088 0.000 0.852 111 N CB -0.267 38.241 38.487 0.034 0.000 1.003 111 N HN 0.390 nan 8.380 nan 0.000 0.424 112 G N 1.208 109.857 108.800 -0.252 0.000 2.408 112 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 112 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 112 G C 1.710 176.384 174.900 -0.377 0.000 1.150 112 G CA 0.193 45.046 45.100 -0.413 0.000 0.776 112 G HN 0.222 nan 8.290 nan 0.000 0.542 113 I N 1.330 121.765 120.570 -0.225 0.000 2.252 113 I HA -0.147 4.023 4.170 0.000 0.000 0.245 113 I C 3.305 179.173 176.117 -0.414 0.000 1.102 113 I CA 0.871 61.999 61.300 -0.286 0.000 1.385 113 I CB -0.223 37.667 38.000 -0.182 0.000 1.064 113 I HN 0.237 nan 8.210 nan 0.000 0.414 114 A N 0.454 123.128 122.820 -0.243 0.000 1.892 114 A HA -0.319 4.001 4.320 0.000 0.000 0.218 114 A C 2.311 179.827 177.584 -0.113 0.000 1.188 114 A CA 1.926 53.887 52.037 -0.126 0.000 0.631 114 A CB -1.217 17.746 19.000 -0.062 0.000 0.822 114 A HN 0.536 nan 8.150 nan 0.000 0.447 115 Y N 0.133 120.241 120.300 -0.320 0.000 2.097 115 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 115 Y C 2.644 178.400 175.900 -0.240 0.000 1.152 115 Y CA 1.866 59.795 58.100 -0.285 0.000 1.136 115 Y CB -0.781 37.369 38.460 -0.517 0.000 0.975 115 Y HN 0.387 nan 8.280 nan 0.000 0.498 116 C N -0.249 118.883 119.300 -0.280 0.000 2.446 116 C HA -0.157 4.303 4.460 0.000 0.000 0.277 116 C C 2.516 177.459 174.990 -0.078 0.000 1.275 116 C CA 1.406 60.220 59.018 -0.339 0.000 1.727 116 C CB -1.551 25.653 27.740 -0.893 0.000 2.010 116 C HN 0.654 nan 8.230 nan 0.000 0.486 117 H N 0.171 119.186 119.070 -0.093 0.000 2.422 117 H HA -0.151 4.405 4.556 0.000 0.000 0.298 117 H C 1.554 176.875 175.328 -0.011 0.000 1.098 117 H CA 1.116 57.174 56.048 0.017 0.000 1.315 117 H CB -0.031 29.761 29.762 0.051 0.000 1.382 117 H HN 0.495 nan 8.280 nan 0.000 0.523 118 D N 0.341 120.757 120.400 0.027 0.000 2.264 118 D HA -0.067 4.573 4.640 0.000 0.000 0.208 118 D C 1.505 177.763 176.300 -0.070 0.000 0.966 118 D CA 0.852 54.831 54.000 -0.035 0.000 0.864 118 D CB 0.013 40.752 40.800 -0.101 0.000 0.933 118 D HN 0.373 nan 8.370 nan 0.000 0.499 119 R N -0.088 120.349 120.500 -0.106 0.000 2.359 119 R HA 0.279 4.620 4.340 0.000 0.000 0.231 119 R C 0.140 176.447 176.300 0.012 0.000 0.913 119 R CA -0.193 55.855 56.100 -0.087 0.000 1.075 119 R CB 0.464 30.664 30.300 -0.167 0.000 1.087 119 R HN -0.049 nan 8.270 nan 0.000 0.515 120 R N -0.462 120.095 120.500 0.095 0.000 3.656 120 R HA -0.118 4.222 4.340 0.000 0.000 0.297 120 R C -1.026 175.436 176.300 0.271 0.000 1.166 120 R CA 0.466 56.695 56.100 0.216 0.000 0.799 120 R CB -2.279 28.073 30.300 0.086 0.000 1.285 120 R HN -0.014 nan 8.270 nan 0.000 0.477 121 V N 2.202 122.261 119.914 0.242 0.000 2.370 121 V HA 0.441 4.561 4.120 0.000 0.000 0.283 121 V C 0.717 177.092 176.094 0.469 0.000 1.023 121 V CA -0.571 61.904 62.300 0.291 0.000 0.857 121 V CB 1.760 33.715 31.823 0.219 0.000 0.985 121 V HN 0.134 nan 8.190 nan 0.000 0.443 122 L N 3.111 124.573 121.223 0.397 0.000 2.352 122 L HA 0.538 4.878 4.340 0.000 0.000 0.269 122 L C 0.941 177.950 176.870 0.232 0.000 1.034 122 L CA -0.635 54.421 54.840 0.359 0.000 0.806 122 L CB 1.519 43.642 42.059 0.105 0.000 1.244 122 L HN 0.701 nan 8.230 nan 0.000 0.447 123 H N 0.784 119.773 119.070 -0.134 0.000 2.334 123 H HA 0.155 4.711 4.556 0.000 0.000 0.315 123 H C 0.724 175.959 175.328 -0.154 0.000 1.056 123 H CA 0.885 56.655 56.048 -0.463 0.000 1.418 123 H CB 0.464 29.585 29.762 -1.068 0.000 1.464 123 H HN 0.587 nan 8.280 nan 0.000 0.587 124 R N -1.285 119.299 120.500 0.140 0.000 3.653 124 R HA -0.176 4.165 4.340 0.000 0.000 0.485 124 R C -0.616 175.777 176.300 0.156 0.000 0.840 124 R CA 1.202 57.377 56.100 0.124 0.000 1.409 124 R CB -1.509 28.846 30.300 0.091 0.000 2.089 124 R HN 0.449 nan 8.270 nan 0.000 0.482 125 D N -0.005 120.549 120.400 0.257 0.000 2.822 125 D HA 0.229 4.869 4.640 0.000 0.000 0.327 125 D C -0.492 175.748 176.300 -0.100 0.000 1.577 125 D CA -0.203 53.886 54.000 0.148 0.000 0.785 125 D CB 0.415 41.320 40.800 0.175 0.000 1.199 125 D HN 0.101 nan 8.370 nan 0.000 0.443 126 L N 1.548 122.540 121.223 -0.385 0.000 2.485 126 L HA 0.207 4.547 4.340 0.000 0.000 0.275 126 L C 0.579 177.173 176.870 -0.461 0.000 1.207 126 L CA 0.702 55.172 54.840 -0.616 0.000 0.855 126 L CB 0.369 42.123 42.059 -0.508 0.000 1.114 126 L HN 0.109 nan 8.230 nan 0.000 0.485 127 K N 1.450 121.544 120.400 -0.509 0.000 2.597 127 K HA 0.360 4.680 4.320 0.000 0.000 0.282 127 K C -2.756 173.584 176.600 -0.433 0.000 0.975 127 K CA -1.580 54.290 56.287 -0.696 0.000 0.867 127 K CB 1.113 33.329 32.500 -0.473 0.000 1.465 127 K HN -0.068 nan 8.250 nan 0.000 0.417 128 P HA -0.254 nan 4.420 nan 0.000 0.217 128 P C 1.187 178.391 177.300 -0.159 0.000 1.148 128 P CA 1.362 64.347 63.100 -0.191 0.000 0.834 128 P CB 0.208 31.866 31.700 -0.070 0.000 0.783 129 Q N -0.150 119.562 119.800 -0.147 0.000 2.297 129 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 129 Q C 0.782 176.705 176.000 -0.127 0.000 0.962 129 Q CA 1.261 56.993 55.803 -0.119 0.000 0.879 129 Q CB -0.271 28.406 28.738 -0.100 0.000 0.947 129 Q HN 0.311 nan 8.270 nan 0.000 0.462 130 N N -0.781 117.828 118.700 -0.153 0.000 2.235 130 N HA 0.085 4.826 4.740 0.000 0.000 0.209 130 N C -0.549 174.877 175.510 -0.139 0.000 1.122 130 N CA 0.044 53.019 53.050 -0.126 0.000 0.845 130 N CB 0.214 38.657 38.487 -0.074 0.000 1.004 130 N HN 0.115 nan 8.380 nan 0.000 0.499 131 L N 1.540 122.661 121.223 -0.171 0.000 2.314 131 L HA 0.395 4.735 4.340 0.000 0.000 0.275 131 L C -0.202 176.551 176.870 -0.195 0.000 1.068 131 L CA -0.576 54.156 54.840 -0.181 0.000 0.894 131 L CB 0.539 42.469 42.059 -0.215 0.000 1.275 131 L HN 0.020 nan 8.230 nan 0.000 0.432 132 L N 4.350 125.477 121.223 -0.160 0.000 2.397 132 L HA 0.446 4.786 4.340 0.000 0.000 0.271 132 L C -0.127 176.632 176.870 -0.185 0.000 1.148 132 L CA -0.071 54.673 54.840 -0.161 0.000 0.825 132 L CB 1.093 43.072 42.059 -0.134 0.000 1.117 132 L HN 0.482 nan 8.230 nan 0.000 0.456 133 I N 2.390 122.848 120.570 -0.187 0.000 2.534 133 I HA 0.239 4.410 4.170 0.000 0.000 0.288 133 I C -0.380 175.677 176.117 -0.100 0.000 1.077 133 I CA -0.772 60.423 61.300 -0.175 0.000 1.051 133 I CB 1.998 39.828 38.000 -0.283 0.000 1.234 133 I HN 0.657 nan 8.210 nan 0.000 0.425 134 N N 5.400 124.066 118.700 -0.057 0.000 2.495 134 N HA 0.361 5.101 4.740 0.000 0.000 0.294 134 N C 0.478 175.988 175.510 -0.001 0.000 1.276 134 N CA -0.525 52.501 53.050 -0.040 0.000 0.973 134 N CB 0.577 39.043 38.487 -0.035 0.000 1.143 134 N HN 0.404 nan 8.380 nan 0.000 0.589 135 R N -1.209 119.293 120.500 0.003 0.000 2.240 135 R HA 0.050 4.390 4.340 0.000 0.000 0.203 135 R C 0.468 176.784 176.300 0.027 0.000 1.011 135 R CA 0.735 56.846 56.100 0.018 0.000 1.007 135 R CB -0.119 30.188 30.300 0.012 0.000 0.911 135 R HN 0.597 nan 8.270 nan 0.000 0.468 136 E N -0.128 120.085 120.200 0.023 0.000 2.511 136 E HA 0.045 4.395 4.350 0.000 0.000 0.196 136 E C 0.962 177.589 176.600 0.045 0.000 1.066 136 E CA 0.664 57.078 56.400 0.023 0.000 0.871 136 E CB 0.200 29.907 29.700 0.012 0.000 0.863 136 E HN 0.460 nan 8.360 nan 0.000 0.520 137 G N 0.786 109.635 108.800 0.080 0.000 2.136 137 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 137 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 137 G C -0.168 174.865 174.900 0.222 0.000 0.989 137 G CA 0.081 45.281 45.100 0.166 0.000 0.682 137 G HN 0.334 nan 8.290 nan 0.000 0.522 138 E N -0.829 119.440 120.200 0.116 0.000 2.318 138 E HA 0.689 5.039 4.350 0.000 0.000 0.265 138 E C -0.004 176.622 176.600 0.043 0.000 1.069 138 E CA -0.608 55.843 56.400 0.085 0.000 0.893 138 E CB 1.850 31.566 29.700 0.026 0.000 1.076 138 E HN 0.296 nan 8.360 nan 0.000 0.414 139 L N 1.460 122.695 121.223 0.021 0.000 2.362 139 L HA 0.466 4.807 4.340 0.000 0.000 0.275 139 L C -1.387 175.457 176.870 -0.044 0.000 0.998 139 L CA -0.517 54.278 54.840 -0.075 0.000 0.820 139 L CB 0.959 42.956 42.059 -0.103 0.000 1.270 139 L HN 0.412 nan 8.230 nan 0.000 0.415 140 K N 6.053 126.415 120.400 -0.064 0.000 2.471 140 K HA 0.510 4.831 4.320 0.000 0.000 0.252 140 K C -1.261 175.321 176.600 -0.031 0.000 0.938 140 K CA -0.583 55.688 56.287 -0.028 0.000 0.796 140 K CB 2.574 35.060 32.500 -0.023 0.000 1.161 140 K HN 0.490 nan 8.250 nan 0.000 0.425 141 I N 2.539 123.123 120.570 0.024 0.000 2.395 141 I HA 0.230 4.400 4.170 0.000 0.000 0.289 141 I C 0.265 176.432 176.117 0.083 0.000 1.023 141 I CA -0.266 61.074 61.300 0.066 0.000 1.350 141 I CB 1.326 39.455 38.000 0.214 0.000 1.409 141 I HN 0.613 nan 8.210 nan 0.000 0.507 142 A N 4.148 126.979 122.820 0.019 0.000 2.312 142 A HA 0.527 4.848 4.320 0.000 0.000 0.328 142 A C 0.176 177.794 177.584 0.058 0.000 1.158 142 A CA -0.326 51.667 52.037 -0.074 0.000 0.821 142 A CB 0.579 19.468 19.000 -0.185 0.000 1.170 142 A HN 0.874 nan 8.150 nan 0.000 0.490 143 D N -0.981 119.372 120.400 -0.079 0.000 3.099 143 D HA -0.153 4.487 4.640 0.000 0.000 0.213 143 D C -0.322 175.777 176.300 -0.335 0.000 1.121 143 D CA 1.033 54.974 54.000 -0.099 0.000 0.951 143 D CB -1.937 38.857 40.800 -0.010 0.000 1.102 143 D HN 0.494 nan 8.370 nan 0.000 0.423 144 F N 0.763 120.607 119.950 -0.176 0.000 2.602 144 F HA 0.274 4.801 4.527 0.001 0.000 0.367 144 F C 2.105 177.860 175.800 -0.075 0.000 1.126 144 F CA 2.387 60.303 58.000 -0.140 0.000 1.321 144 F CB 0.650 39.703 39.000 0.088 0.000 1.094 144 F HN 0.193 nan 8.300 nan 0.000 0.594 145 G N 3.226 112.134 108.800 0.181 0.000 2.284 145 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 145 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 145 G C 1.063 176.025 174.900 0.103 0.000 0.997 145 G CA 0.544 45.745 45.100 0.168 0.000 0.621 145 G HN 0.605 nan 8.290 nan 0.000 0.534 146 L N 0.342 121.593 121.223 0.047 0.000 2.109 146 L HA 0.124 4.464 4.340 0.000 0.000 0.207 146 L C 3.332 180.299 176.870 0.162 0.000 1.086 146 L CA 1.518 56.414 54.840 0.092 0.000 0.760 146 L CB -0.816 41.179 42.059 -0.106 0.000 0.910 146 L HN 0.415 nan 8.230 nan 0.000 0.437 147 A N 0.461 123.357 122.820 0.128 0.000 1.986 147 A HA -0.280 4.041 4.320 0.000 0.000 0.220 147 A C 2.445 180.118 177.584 0.149 0.000 1.171 147 A CA 1.979 54.132 52.037 0.193 0.000 0.640 147 A CB -0.650 18.421 19.000 0.118 0.000 0.811 147 A HN 0.371 nan 8.150 nan 0.000 0.451 148 R N -0.851 119.710 120.500 0.102 0.000 2.148 148 R HA 0.004 4.344 4.340 0.000 0.000 0.227 148 R C 1.937 178.225 176.300 -0.019 0.000 1.103 148 R CA 1.198 57.336 56.100 0.062 0.000 0.983 148 R CB -0.218 30.127 30.300 0.074 0.000 0.874 148 R HN 0.467 nan 8.270 nan 0.000 0.451 149 A N -0.944 121.829 122.820 -0.077 0.000 2.169 149 A HA 0.251 4.571 4.320 0.000 0.000 0.210 149 A C 0.205 177.322 177.584 -0.778 0.000 1.168 149 A CA 0.150 51.913 52.037 -0.456 0.000 0.813 149 A CB 0.306 18.930 19.000 -0.626 0.000 0.861 149 A HN 0.212 nan 8.150 nan 0.000 0.481 150 F N -1.921 118.019 119.950 -0.018 0.000 3.470 150 F HA 0.599 5.126 4.527 0.000 0.000 0.323 150 F C 1.327 177.233 175.800 0.178 0.000 1.340 150 F CA -0.914 57.116 58.000 0.050 0.000 0.997 150 F CB -0.426 38.545 39.000 -0.048 0.000 1.631 150 F HN 0.025 nan 8.300 nan 0.000 0.497 163 T N 2.125 116.542 114.554 -0.228 0.000 2.713 163 T HA -0.172 4.179 4.350 0.000 0.000 0.482 163 T C 0.853 175.483 174.700 -0.117 0.000 0.789 163 T CA 1.260 63.177 62.100 -0.306 0.000 2.526 163 T CB -0.596 68.139 68.868 -0.221 0.000 1.658 163 T HN 0.518 nan 8.240 nan 0.000 0.523 164 L N 0.441 121.615 121.223 -0.081 0.000 2.529 164 L HA 0.123 4.463 4.340 0.000 0.000 0.223 164 L C 2.151 179.128 176.870 0.178 0.000 1.113 164 L CA 0.007 54.887 54.840 0.066 0.000 0.861 164 L CB -0.108 41.998 42.059 0.078 0.000 1.012 164 L HN 0.612 nan 8.230 nan 0.000 0.461 165 W N -0.062 121.166 121.300 -0.119 0.000 2.389 165 W HA -0.196 4.465 4.660 0.000 0.000 0.267 165 W C 1.459 177.739 176.519 -0.398 0.000 1.219 165 W CA 0.669 57.809 57.345 -0.341 0.000 1.189 165 W CB -1.016 28.029 29.460 -0.691 0.000 1.129 165 W HN 0.262 nan 8.180 nan 0.000 0.581 166 Y N -1.160 119.370 120.300 0.383 0.000 2.557 166 Y HA 0.281 4.831 4.550 0.000 0.000 0.247 166 Y C 1.094 177.238 175.900 0.407 0.000 1.164 166 Y CA -0.820 57.499 58.100 0.365 0.000 1.218 166 Y CB -0.289 38.301 38.460 0.217 0.000 1.210 166 Y HN -0.361 nan 8.280 nan 0.000 0.529 167 R N 1.234 121.955 120.500 0.368 0.000 2.441 167 R HA 0.574 4.914 4.340 0.000 0.000 0.284 167 R C 0.219 176.501 176.300 -0.029 0.000 1.070 167 R CA -0.302 55.911 56.100 0.189 0.000 1.047 167 R CB 0.851 31.204 30.300 0.089 0.000 1.016 167 R HN 0.153 nan 8.270 nan 0.000 0.477 168 A N 4.376 127.026 122.820 -0.282 0.000 2.407 168 A HA 0.234 4.554 4.320 0.000 0.000 0.248 168 A C -1.545 175.677 177.584 -0.602 0.000 1.082 168 A CA -1.385 50.097 52.037 -0.925 0.000 0.785 168 A CB 0.145 18.816 19.000 -0.547 0.000 1.020 168 A HN 0.481 nan 8.150 nan 0.000 0.489 169 P HA -0.201 nan 4.420 nan 0.000 0.216 169 P C 0.894 178.193 177.300 -0.002 0.000 1.153 169 P CA 1.724 64.661 63.100 -0.273 0.000 0.858 169 P CB -0.052 31.595 31.700 -0.089 0.000 0.789 170 D N -0.544 119.914 120.400 0.096 0.000 2.219 170 D HA -0.092 4.549 4.640 0.000 0.000 0.205 170 D C 1.749 178.092 176.300 0.071 0.000 0.970 170 D CA 0.949 55.077 54.000 0.214 0.000 0.851 170 D CB -1.004 40.003 40.800 0.345 0.000 0.943 170 D HN 0.053 nan 8.370 nan 0.000 0.488 171 V N 1.276 121.184 119.914 -0.009 0.000 2.307 171 V HA -0.200 3.920 4.120 0.000 0.000 0.245 171 V C 2.881 178.977 176.094 0.003 0.000 1.045 171 V CA 1.050 63.348 62.300 -0.003 0.000 1.024 171 V CB -0.582 31.229 31.823 -0.020 0.000 0.651 171 V HN 0.170 nan 8.190 nan 0.000 0.449 172 L N -0.828 120.380 121.223 -0.025 0.000 2.079 172 L HA -0.207 4.133 4.340 0.000 0.000 0.210 172 L C 2.261 179.142 176.870 0.018 0.000 1.081 172 L CA 1.652 56.480 54.840 -0.021 0.000 0.752 172 L CB -0.468 41.545 42.059 -0.076 0.000 0.896 172 L HN 0.321 nan 8.230 nan 0.000 0.433 173 M N -0.550 119.080 119.600 0.050 0.000 2.633 173 M HA 0.129 4.610 4.480 0.000 0.000 0.226 173 M C 1.158 177.499 176.300 0.069 0.000 1.137 173 M CA 0.721 56.075 55.300 0.090 0.000 1.020 173 M CB 0.134 32.821 32.600 0.144 0.000 1.675 173 M HN 0.453 nan 8.290 nan 0.000 0.500 174 G N 0.358 109.188 108.800 0.050 0.000 2.159 174 G HA2 -0.217 3.744 3.960 0.000 0.000 0.227 174 G HA3 -0.217 3.744 3.960 0.000 0.000 0.227 174 G C 0.200 175.126 174.900 0.044 0.000 0.986 174 G CA 0.280 45.406 45.100 0.043 0.000 0.651 174 G HN 0.502 nan 8.290 nan 0.000 0.523 175 S N -0.128 115.603 115.700 0.051 0.000 2.549 175 S HA 0.556 5.027 4.470 0.000 0.000 0.279 175 S C 1.181 175.809 174.600 0.047 0.000 1.321 175 S CA 0.734 58.966 58.200 0.054 0.000 1.054 175 S CB 0.796 64.038 63.200 0.070 0.000 0.899 175 S HN 0.397 nan 8.310 nan 0.000 0.497 176 K N 2.160 122.589 120.400 0.049 0.000 2.438 176 K HA 0.112 4.432 4.320 0.000 0.000 0.206 176 K C 0.013 176.650 176.600 0.061 0.000 1.081 176 K CA -0.269 56.048 56.287 0.050 0.000 1.053 176 K CB 0.440 32.968 32.500 0.046 0.000 0.908 176 K HN 0.712 nan 8.250 nan 0.000 0.556 177 K N 0.852 121.291 120.400 0.066 0.000 2.258 177 K HA 0.004 4.325 4.320 0.000 0.000 0.264 177 K C -0.385 176.275 176.600 0.100 0.000 1.007 177 K CA -0.542 55.800 56.287 0.092 0.000 0.941 177 K CB 0.402 32.956 32.500 0.089 0.000 0.966 177 K HN -0.083 nan 8.250 nan 0.000 0.480 178 Y N 1.724 122.039 120.300 0.025 0.000 2.721 178 Y HA 0.007 4.557 4.550 0.000 0.000 0.329 178 Y C -0.465 175.443 175.900 0.012 0.000 1.211 178 Y CA 1.055 59.167 58.100 0.021 0.000 1.512 178 Y CB 0.467 38.936 38.460 0.015 0.000 1.249 178 Y HN 0.718 nan 8.280 nan 0.000 0.549 179 S N 3.582 118.907 115.700 -0.626 0.000 2.563 179 S HA 0.176 4.646 4.470 0.000 0.000 0.279 179 S C 0.321 174.615 174.600 -0.510 0.000 1.155 179 S CA -0.212 57.709 58.200 -0.465 0.000 0.928 179 S CB 0.717 63.825 63.200 -0.154 0.000 1.107 179 S HN 0.866 nan 8.310 nan 0.000 0.462 180 T N 0.433 114.694 114.554 -0.488 0.000 3.118 180 T HA -0.000 4.350 4.350 0.000 0.000 0.260 180 T C 1.813 176.388 174.700 -0.209 0.000 1.139 180 T CA 1.268 63.026 62.100 -0.570 0.000 1.085 180 T CB -0.749 67.655 68.868 -0.774 0.000 0.934 180 T HN 0.774 nan 8.240 nan 0.000 0.518 181 T N 0.435 114.931 114.554 -0.096 0.000 2.985 181 T HA 0.135 4.485 4.350 0.000 0.000 0.266 181 T C 1.924 176.678 174.700 0.090 0.000 1.076 181 T CA 0.269 62.384 62.100 0.025 0.000 1.135 181 T CB -0.732 68.139 68.868 0.005 0.000 0.890 181 T HN 0.429 nan 8.240 nan 0.000 0.480 182 I N 2.128 122.723 120.570 0.043 0.000 2.163 182 I HA -0.184 3.987 4.170 0.000 0.000 0.243 182 I C 2.268 178.497 176.117 0.187 0.000 1.085 182 I CA 1.666 63.020 61.300 0.090 0.000 1.347 182 I CB -0.382 37.637 38.000 0.031 0.000 1.044 182 I HN 0.198 nan 8.210 nan 0.000 0.408 183 D N 0.561 121.077 120.400 0.193 0.000 2.224 183 D HA -0.071 4.569 4.640 0.000 0.000 0.205 183 D C 2.185 178.622 176.300 0.228 0.000 0.965 183 D CA 0.968 55.097 54.000 0.215 0.000 0.852 183 D CB 0.034 41.007 40.800 0.289 0.000 0.947 183 D HN 0.266 nan 8.370 nan 0.000 0.494 184 I N 0.299 121.025 120.570 0.259 0.000 2.546 184 I HA -0.174 3.996 4.170 0.000 0.000 0.255 184 I C 2.284 178.545 176.117 0.239 0.000 1.163 184 I CA 0.515 61.948 61.300 0.221 0.000 1.457 184 I CB -0.993 37.130 38.000 0.205 0.000 1.092 184 I HN 0.254 nan 8.210 nan 0.000 0.434 185 W N 2.168 123.533 121.300 0.109 0.000 2.379 185 W HA -0.196 4.464 4.660 0.000 0.000 0.307 185 W C 2.447 179.070 176.519 0.174 0.000 1.200 185 W CA 1.613 59.038 57.345 0.134 0.000 1.297 185 W CB -0.204 29.325 29.460 0.116 0.000 1.140 185 W HN 0.082 nan 8.180 nan 0.000 0.507 186 S N 0.992 116.914 115.700 0.370 0.000 2.370 186 S HA -0.216 4.255 4.470 0.000 0.000 0.226 186 S C 1.840 176.509 174.600 0.116 0.000 1.033 186 S CA 1.847 60.207 58.200 0.266 0.000 1.011 186 S CB -0.862 62.447 63.200 0.181 0.000 0.852 186 S HN 0.140 nan 8.310 nan 0.000 0.457 187 V N 1.700 121.662 119.914 0.081 0.000 2.332 187 V HA -0.174 3.946 4.120 0.000 0.000 0.248 187 V C 2.633 178.769 176.094 0.070 0.000 1.055 187 V CA 1.959 64.290 62.300 0.051 0.000 1.038 187 V CB -1.565 30.290 31.823 0.052 0.000 0.651 187 V HN 0.596 nan 8.190 nan 0.000 0.450 188 G N -1.045 107.765 108.800 0.016 0.000 2.421 188 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 188 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 188 G C 1.717 176.576 174.900 -0.067 0.000 1.171 188 G CA 1.354 46.434 45.100 -0.033 0.000 0.775 188 G HN 0.552 nan 8.290 nan 0.000 0.543 189 C N 0.231 119.451 119.300 -0.132 0.000 2.422 189 C HA 0.102 4.563 4.460 0.000 0.000 0.279 189 C C 2.764 177.815 174.990 0.103 0.000 1.305 189 C CA 0.281 59.262 59.018 -0.061 0.000 1.757 189 C CB -0.916 26.889 27.740 0.109 0.000 1.962 189 C HN 0.455 nan 8.230 nan 0.000 0.499 190 I N -0.499 120.165 120.570 0.156 0.000 2.584 190 I HA -0.111 4.059 4.170 0.000 0.000 0.255 190 I C 2.315 178.549 176.117 0.195 0.000 1.145 190 I CA 1.145 62.536 61.300 0.152 0.000 1.462 190 I CB -0.419 37.606 38.000 0.041 0.000 1.102 190 I HN 0.373 nan 8.210 nan 0.000 0.433 191 F N 1.692 121.634 119.950 -0.013 0.000 2.113 191 F HA -0.263 4.264 4.527 0.000 0.000 0.297 191 F C 2.573 178.352 175.800 -0.036 0.000 1.103 191 F CA 1.113 59.098 58.000 -0.025 0.000 1.248 191 F CB 0.121 39.072 39.000 -0.081 0.000 0.999 191 F HN 0.053 nan 8.300 nan 0.000 0.475 192 A N 0.083 122.905 122.820 0.003 0.000 1.933 192 A HA -0.264 4.056 4.320 0.000 0.000 0.218 192 A C 1.988 179.541 177.584 -0.051 0.000 1.175 192 A CA 1.810 53.766 52.037 -0.134 0.000 0.628 192 A CB -0.922 17.969 19.000 -0.182 0.000 0.814 192 A HN 0.591 nan 8.150 nan 0.000 0.444 193 E N -0.539 119.668 120.200 0.013 0.000 2.110 193 E HA -0.151 4.199 4.350 0.000 0.000 0.193 193 E C 1.916 178.561 176.600 0.075 0.000 0.988 193 E CA 1.249 57.674 56.400 0.041 0.000 0.804 193 E CB -0.190 29.583 29.700 0.122 0.000 0.745 193 E HN 0.633 nan 8.360 nan 0.000 0.458 194 M N 0.287 119.965 119.600 0.130 0.000 2.557 194 M HA -0.081 4.399 4.480 0.000 0.000 0.259 194 M C 1.978 178.354 176.300 0.127 0.000 1.086 194 M CA 0.680 56.077 55.300 0.161 0.000 1.096 194 M CB 0.360 33.107 32.600 0.245 0.000 1.424 194 M HN 0.212 nan 8.290 nan 0.000 0.488 195 V N -4.025 115.930 119.914 0.069 0.000 3.212 195 V HA 0.156 4.276 4.120 0.000 0.000 0.244 195 V C 1.368 177.462 176.094 -0.001 0.000 1.151 195 V CA 0.641 62.955 62.300 0.024 0.000 1.119 195 V CB -0.416 31.373 31.823 -0.055 0.000 0.838 195 V HN 0.301 nan 8.190 nan 0.000 0.470 196 N N 1.202 119.893 118.700 -0.015 0.000 2.353 196 N HA 0.178 4.918 4.740 0.000 0.000 0.185 196 N C 1.723 177.227 175.510 -0.011 0.000 1.098 196 N CA 1.067 54.103 53.050 -0.023 0.000 0.872 196 N CB 0.819 39.278 38.487 -0.047 0.000 0.970 196 N HN 0.779 nan 8.380 nan 0.000 0.467 197 G N 0.344 109.151 108.800 0.011 0.000 2.205 197 G HA2 -0.252 3.709 3.960 0.000 0.000 0.269 197 G HA3 -0.252 3.709 3.960 0.000 0.000 0.269 197 G C 0.131 175.037 174.900 0.010 0.000 0.977 197 G CA 0.818 45.931 45.100 0.021 0.000 0.652 197 G HN 0.706 nan 8.290 nan 0.000 0.539 198 A N -0.371 122.438 122.820 -0.018 0.000 2.572 198 A HA 0.882 5.202 4.320 0.000 0.000 0.295 198 A C -2.702 174.820 177.584 -0.103 0.000 1.072 198 A CA -1.004 51.002 52.037 -0.052 0.000 0.691 198 A CB 2.023 20.974 19.000 -0.083 0.000 1.291 198 A HN 0.191 nan 8.150 nan 0.000 0.404 199 P HA 0.115 nan 4.420 nan 0.000 0.268 199 P C 0.455 177.510 177.300 -0.409 0.000 1.205 199 P CA -0.147 62.797 63.100 -0.260 0.000 0.771 199 P CB 0.963 32.378 31.700 -0.476 0.000 0.858 200 L N 3.037 123.957 121.223 -0.504 0.000 2.068 200 L HA 0.144 4.484 4.340 0.000 0.000 0.204 200 L C 0.803 177.176 176.870 -0.829 0.000 1.076 200 L CA 1.585 55.959 54.840 -0.775 0.000 0.753 200 L CB -0.656 40.721 42.059 -1.137 0.000 0.910 200 L HN 0.278 nan 8.230 nan 0.000 0.439 201 F N 1.320 121.055 119.950 -0.357 0.000 2.564 201 F HA 0.372 4.899 4.527 0.000 0.000 0.361 201 F C -2.050 173.386 175.800 -0.607 0.000 1.161 201 F CA -1.695 56.085 58.000 -0.367 0.000 1.198 201 F CB 0.752 39.642 39.000 -0.183 0.000 1.424 201 F HN -0.005 nan 8.300 nan 0.000 0.517 202 P HA 0.141 nan 4.420 nan 0.000 0.225 202 P C 0.480 177.518 177.300 -0.438 0.000 1.830 202 P CA 0.215 62.467 63.100 -1.414 0.000 1.051 202 P CB 0.506 31.437 31.700 -1.282 0.000 1.929 203 G N 0.876 109.633 108.800 -0.072 0.000 2.594 203 G HA2 0.262 4.222 3.960 0.000 0.000 0.243 203 G HA3 0.262 4.222 3.960 0.000 0.000 0.243 203 G C 1.020 176.055 174.900 0.225 0.000 1.229 203 G CA -0.435 44.714 45.100 0.081 0.000 0.843 203 G HN 0.246 nan 8.290 nan 0.000 0.578 204 V N -1.758 118.223 119.914 0.113 0.000 3.528 204 V HA 0.472 4.592 4.120 0.000 0.000 0.294 204 V C 0.680 176.810 176.094 0.060 0.000 1.404 204 V CA 0.761 63.126 62.300 0.107 0.000 1.065 204 V CB -0.803 31.061 31.823 0.067 0.000 0.904 204 V HN 1.080 nan 8.190 nan 0.000 0.435 205 S N -1.902 113.822 115.700 0.041 0.000 2.587 205 S HA 0.438 4.908 4.470 0.000 0.000 0.269 205 S C 0.253 174.854 174.600 0.001 0.000 1.154 205 S CA -0.205 58.005 58.200 0.016 0.000 0.824 205 S CB 1.682 64.885 63.200 0.004 0.000 1.118 205 S HN 0.145 nan 8.310 nan 0.000 0.462 206 E N 0.757 120.953 120.200 -0.006 0.000 2.070 206 E HA -0.214 4.137 4.350 0.000 0.000 0.197 206 E C 2.280 178.846 176.600 -0.057 0.000 1.004 206 E CA 1.633 58.019 56.400 -0.023 0.000 0.805 206 E CB -0.423 29.269 29.700 -0.013 0.000 0.744 206 E HN 0.728 nan 8.360 nan 0.000 0.451 207 A N 1.443 124.238 122.820 -0.041 0.000 1.883 207 A HA -0.260 4.060 4.320 0.000 0.000 0.217 207 A C 1.927 179.450 177.584 -0.102 0.000 1.186 207 A CA 2.045 54.051 52.037 -0.052 0.000 0.624 207 A CB -0.562 18.428 19.000 -0.016 0.000 0.822 207 A HN 0.252 nan 8.150 nan 0.000 0.444 208 D N -1.464 118.889 120.400 -0.078 0.000 2.219 208 D HA -0.159 4.482 4.640 0.000 0.000 0.205 208 D C 2.019 178.232 176.300 -0.146 0.000 0.970 208 D CA 1.399 55.340 54.000 -0.098 0.000 0.851 208 D CB -0.096 40.675 40.800 -0.048 0.000 0.943 208 D HN 0.434 nan 8.370 nan 0.000 0.488 209 Q N -0.126 119.600 119.800 -0.124 0.000 2.119 209 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 209 Q C 2.088 177.896 176.000 -0.321 0.000 0.972 209 Q CA 1.030 56.751 55.803 -0.136 0.000 0.847 209 Q CB -0.322 28.391 28.738 -0.041 0.000 0.903 209 Q HN 0.392 nan 8.270 nan 0.000 0.433 210 L N -0.723 120.250 121.223 -0.417 0.000 1.994 210 L HA -0.185 4.155 4.340 0.000 0.000 0.208 210 L C 2.242 178.478 176.870 -1.056 0.000 1.071 210 L CA 1.109 55.467 54.840 -0.803 0.000 0.745 210 L CB -0.364 41.223 42.059 -0.788 0.000 0.892 210 L HN 0.376 nan 8.230 nan 0.000 0.431 211 M N -0.874 118.324 119.600 -0.670 0.000 2.159 211 M HA -0.151 4.329 4.480 0.000 0.000 0.263 211 M C 2.293 178.319 176.300 -0.457 0.000 1.063 211 M CA 1.446 56.433 55.300 -0.522 0.000 1.110 211 M CB -1.202 31.217 32.600 -0.302 0.000 1.374 211 M HN 0.190 nan 8.290 nan 0.000 0.411 212 R N 0.294 120.565 120.500 -0.382 0.000 2.120 212 R HA -0.013 4.328 4.340 0.000 0.000 0.234 212 R C 2.133 178.202 176.300 -0.385 0.000 1.123 212 R CA 1.167 57.097 56.100 -0.282 0.000 0.975 212 R CB -1.032 29.177 30.300 -0.152 0.000 0.866 212 R HN 0.440 nan 8.270 nan 0.000 0.446 213 I N -0.368 119.802 120.570 -0.666 0.000 2.193 213 I HA -0.193 3.977 4.170 0.000 0.000 0.240 213 I C 2.139 178.114 176.117 -0.238 0.000 1.084 213 I CA 1.210 62.008 61.300 -0.837 0.000 1.365 213 I CB -0.355 37.210 38.000 -0.724 0.000 1.064 213 I HN 0.014 nan 8.210 nan 0.000 0.410 214 F N 0.508 120.238 119.950 -0.367 0.000 2.269 214 F HA -0.183 4.344 4.527 0.001 0.000 0.301 214 F C 2.713 178.322 175.800 -0.318 0.000 1.082 214 F CA 0.431 58.261 58.000 -0.283 0.000 1.360 214 F CB -0.288 38.530 39.000 -0.304 0.000 1.041 214 F HN 0.052 nan 8.300 nan 0.000 0.512 215 R N 0.750 121.070 120.500 -0.300 0.000 2.193 215 R HA -0.085 4.256 4.340 0.000 0.000 0.213 215 R C 1.820 178.004 176.300 -0.194 0.000 1.055 215 R CA 0.783 56.608 56.100 -0.459 0.000 0.995 215 R CB 0.154 30.127 30.300 -0.545 0.000 0.893 215 R HN 0.263 nan 8.270 nan 0.000 0.459 216 I N -0.041 120.417 120.570 -0.187 0.000 2.729 216 I HA -0.068 4.102 4.170 0.000 0.000 0.256 216 I C 1.764 177.742 176.117 -0.232 0.000 1.115 216 I CA 0.700 61.844 61.300 -0.259 0.000 1.446 216 I CB -0.271 37.525 38.000 -0.339 0.000 1.176 216 I HN 0.151 nan 8.210 nan 0.000 0.446 217 L N 0.430 121.573 121.223 -0.133 0.000 2.640 217 L HA 0.378 4.718 4.340 0.000 0.000 0.230 217 L C 0.684 177.541 176.870 -0.021 0.000 1.123 217 L CA 0.071 54.851 54.840 -0.100 0.000 0.900 217 L CB 0.052 42.135 42.059 0.039 0.000 1.146 217 L HN 0.385 nan 8.230 nan 0.000 0.484 218 G N 0.050 108.853 108.800 0.005 0.000 2.650 218 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 218 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 218 G C -0.412 174.470 174.900 -0.029 0.000 1.205 218 G CA -0.935 44.184 45.100 0.031 0.000 0.781 218 G HN -0.108 nan 8.290 nan 0.000 0.648 219 T N 3.694 118.219 114.554 -0.048 0.000 2.884 219 T HA 0.554 4.904 4.350 0.000 0.000 0.298 219 T C -1.809 172.728 174.700 -0.271 0.000 0.998 219 T CA -0.216 61.710 62.100 -0.290 0.000 1.124 219 T CB 1.269 70.097 68.868 -0.068 0.000 0.931 219 T HN 0.504 nan 8.240 nan 0.000 0.531 220 P HA 0.348 nan 4.420 nan 0.000 0.274 220 P C -0.654 176.652 177.300 0.010 0.000 1.237 220 P CA -0.512 62.518 63.100 -0.116 0.000 0.793 220 P CB 0.554 32.190 31.700 -0.106 0.000 0.977 221 N N -2.209 116.531 118.700 0.067 0.000 2.927 221 N HA 0.169 4.909 4.740 0.000 0.000 0.248 221 N C -0.183 175.349 175.510 0.036 0.000 1.443 221 N CA -0.805 52.283 53.050 0.064 0.000 0.870 221 N CB -0.089 38.436 38.487 0.063 0.000 1.444 221 N HN -0.054 nan 8.380 nan 0.000 0.519 222 S N -0.734 114.966 115.700 0.001 0.000 2.595 222 S HA -0.019 4.452 4.470 0.000 0.000 0.235 222 S C 1.067 175.691 174.600 0.041 0.000 0.974 222 S CA 0.496 58.688 58.200 -0.012 0.000 0.942 222 S CB -0.281 62.899 63.200 -0.033 0.000 0.766 222 S HN 0.392 nan 8.310 nan 0.000 0.536 223 K N 2.239 122.674 120.400 0.059 0.000 2.063 223 K HA 0.090 4.410 4.320 0.000 0.000 0.204 223 K C 1.619 178.275 176.600 0.093 0.000 1.039 223 K CA 1.156 57.482 56.287 0.066 0.000 0.957 223 K CB -0.739 31.794 32.500 0.055 0.000 0.764 223 K HN 0.483 nan 8.250 nan 0.000 0.447 224 N N -0.852 117.917 118.700 0.115 0.000 2.463 224 N HA -0.114 4.627 4.740 0.000 0.000 0.181 224 N C 0.008 175.648 175.510 0.217 0.000 1.078 224 N CA 0.380 53.512 53.050 0.137 0.000 0.902 224 N CB 0.038 38.601 38.487 0.127 0.000 0.970 224 N HN 0.146 nan 8.380 nan 0.000 0.451 225 W N 1.299 122.592 121.300 -0.012 0.000 1.982 225 W HA 0.471 5.131 4.660 0.000 0.000 0.299 225 W C -3.255 173.231 176.519 -0.056 0.000 1.011 225 W CA -2.904 54.425 57.345 -0.027 0.000 1.324 225 W CB 0.526 29.962 29.460 -0.040 0.000 1.372 225 W HN -0.155 nan 8.180 nan 0.000 0.323 226 P HA 0.076 nan 4.420 nan 0.000 0.268 226 P C 0.312 177.665 177.300 0.088 0.000 1.204 226 P CA 1.088 64.261 63.100 0.122 0.000 0.768 226 P CB 0.657 32.420 31.700 0.106 0.000 0.842 227 N N -0.148 118.509 118.700 -0.071 0.000 2.878 227 N HA -0.150 4.591 4.740 0.000 0.000 0.247 227 N C 0.910 176.232 175.510 -0.314 0.000 1.021 227 N CA 0.762 53.739 53.050 -0.121 0.000 0.873 227 N CB -1.777 36.710 38.487 -0.000 0.000 1.128 227 N HN 0.301 nan 8.380 nan 0.000 0.571 228 V N 1.293 120.811 119.914 -0.660 0.000 2.720 228 V HA -0.166 3.954 4.120 0.000 0.000 0.256 228 V C 2.276 177.734 176.094 -1.060 0.000 1.082 228 V CA 2.720 64.274 62.300 -1.244 0.000 1.101 228 V CB -0.541 30.258 31.823 -1.706 0.000 0.693 228 V HN 0.646 nan 8.190 nan 0.000 0.479 229 T N -2.968 111.082 114.554 -0.840 0.000 3.072 229 T HA -0.045 4.305 4.350 0.000 0.000 0.266 229 T C 1.413 175.970 174.700 -0.238 0.000 1.127 229 T CA 1.168 62.911 62.100 -0.595 0.000 1.107 229 T CB -0.341 68.340 68.868 -0.313 0.000 0.910 229 T HN 0.684 nan 8.240 nan 0.000 0.513 230 E N 0.703 120.774 120.200 -0.215 0.000 2.435 230 E HA 0.184 4.534 4.350 0.000 0.000 0.195 230 E C 0.145 176.710 176.600 -0.059 0.000 1.029 230 E CA -0.105 56.238 56.400 -0.095 0.000 0.865 230 E CB -0.094 29.567 29.700 -0.065 0.000 0.833 230 E HN 0.548 nan 8.360 nan 0.000 0.510 231 L N 2.033 123.204 121.223 -0.087 0.000 2.410 231 L HA 0.035 4.375 4.340 0.000 0.000 0.273 231 L C -1.465 175.429 176.870 0.040 0.000 1.152 231 L CA -1.365 53.468 54.840 -0.012 0.000 0.855 231 L CB 0.315 42.361 42.059 -0.021 0.000 1.129 231 L HN -0.171 nan 8.230 nan 0.000 0.463 232 P HA -0.192 nan 4.420 nan 0.000 0.216 232 P C 0.562 177.887 177.300 0.041 0.000 1.157 232 P CA 1.566 64.686 63.100 0.034 0.000 0.880 232 P CB 0.175 31.893 31.700 0.030 0.000 0.791 233 K N -2.482 117.956 120.400 0.064 0.000 2.437 233 K HA 0.071 4.391 4.320 0.000 0.000 0.205 233 K C 0.158 176.816 176.600 0.097 0.000 1.026 233 K CA -0.520 55.803 56.287 0.060 0.000 1.153 233 K CB -0.181 32.362 32.500 0.071 0.000 0.863 233 K HN 0.152 nan 8.250 nan 0.000 0.502 234 Y N 2.040 122.334 120.300 -0.011 0.000 2.497 234 Y HA -0.035 4.516 4.550 0.001 0.000 0.334 234 Y C -0.119 175.637 175.900 -0.239 0.000 1.199 234 Y CA -0.129 57.965 58.100 -0.011 0.000 1.425 234 Y CB 0.499 38.913 38.460 -0.078 0.000 1.291 234 Y HN -0.019 nan 8.280 nan 0.000 0.562 235 D N 7.964 127.448 120.400 -1.526 0.000 2.462 235 D HA 0.282 4.923 4.640 0.000 0.000 0.245 235 D C -2.186 173.202 176.300 -1.520 0.000 1.122 235 D CA -2.281 50.800 54.000 -1.531 0.000 0.864 235 D CB 1.958 41.690 40.800 -1.781 0.000 1.098 235 D HN 0.337 nan 8.370 nan 0.000 0.541 236 P HA -0.065 nan 4.420 nan 0.000 0.223 236 P C 0.567 177.689 177.300 -0.297 0.000 1.144 236 P CA 0.778 63.640 63.100 -0.397 0.000 0.783 236 P CB 0.353 31.963 31.700 -0.150 0.000 0.771 237 N N -1.754 116.720 118.700 -0.376 0.000 2.280 237 N HA 0.041 4.782 4.740 0.000 0.000 0.192 237 N C 0.238 175.680 175.510 -0.114 0.000 1.109 237 N CA 0.019 52.945 53.050 -0.206 0.000 0.855 237 N CB -0.301 38.078 38.487 -0.180 0.000 0.974 237 N HN 0.101 nan 8.380 nan 0.000 0.482 238 F N 2.104 121.980 119.950 -0.123 0.000 2.613 238 F HA -0.115 4.413 4.527 0.000 0.000 0.373 238 F C 1.567 177.385 175.800 0.029 0.000 1.085 238 F CA 0.035 58.022 58.000 -0.022 0.000 1.309 238 F CB -0.256 38.739 39.000 -0.008 0.000 0.986 238 F HN -0.218 nan 8.300 nan 0.000 0.592 239 T N 3.440 118.197 114.554 0.338 0.000 2.916 239 T HA 0.230 4.580 4.350 0.000 0.000 0.303 239 T C -0.040 174.790 174.700 0.217 0.000 1.025 239 T CA -0.548 61.681 62.100 0.215 0.000 1.142 239 T CB 0.498 69.531 68.868 0.276 0.000 0.947 239 T HN 0.292 nan 8.240 nan 0.000 0.544 240 V N 4.946 124.884 119.914 0.040 0.000 2.427 240 V HA 0.244 4.364 4.120 0.000 0.000 0.268 240 V C -0.625 175.415 176.094 -0.089 0.000 1.046 240 V CA -0.204 62.110 62.300 0.023 0.000 0.970 240 V CB -0.532 31.283 31.823 -0.013 0.000 1.001 240 V HN 0.710 nan 8.190 nan 0.000 0.476 241 Y N 2.608 122.912 120.300 0.006 0.000 2.485 241 Y HA 0.532 5.082 4.550 0.000 0.000 0.345 241 Y C 0.502 176.396 175.900 -0.010 0.000 0.998 241 Y CA -1.011 57.091 58.100 0.004 0.000 1.059 241 Y CB 1.580 40.050 38.460 0.016 0.000 1.234 241 Y HN 0.500 nan 8.280 nan 0.000 0.461 242 E N 3.501 123.779 120.200 0.129 0.000 2.283 242 E HA 0.322 4.672 4.350 0.000 0.000 0.271 242 E C -2.578 174.061 176.600 0.064 0.000 1.031 242 E CA -2.183 54.260 56.400 0.071 0.000 0.868 242 E CB 0.638 30.362 29.700 0.040 0.000 1.094 242 E HN 0.286 nan 8.360 nan 0.000 0.401 243 P HA 0.159 nan 4.420 nan 0.000 0.271 243 P C -0.203 177.078 177.300 -0.032 0.000 1.216 243 P CA -0.021 63.062 63.100 -0.029 0.000 0.776 243 P CB 0.627 32.298 31.700 -0.049 0.000 0.881 244 L N 4.881 126.089 121.223 -0.024 0.000 2.399 244 L HA 0.355 4.696 4.340 0.000 0.000 0.266 244 L C -1.913 174.927 176.870 -0.051 0.000 1.114 244 L CA -2.273 52.594 54.840 0.045 0.000 0.804 244 L CB 0.286 42.453 42.059 0.181 0.000 1.146 244 L HN 0.192 nan 8.230 nan 0.000 0.451 245 P HA -0.058 nan 4.420 nan 0.000 0.264 245 P C -0.248 176.811 177.300 -0.402 0.000 1.193 245 P CA 0.113 63.123 63.100 -0.151 0.000 0.763 245 P CB 0.330 31.990 31.700 -0.068 0.000 0.810 246 W N 2.195 123.257 121.300 -0.396 0.000 2.317 246 W HA -0.218 4.442 4.660 0.000 0.000 0.318 246 W C 1.986 177.964 176.519 -0.902 0.000 1.227 246 W CA 1.419 58.275 57.345 -0.817 0.000 1.269 246 W CB -1.032 28.191 29.460 -0.395 0.000 1.155 246 W HN 0.446 nan 8.180 nan 0.000 0.484 247 E N 0.005 120.057 120.200 -0.247 0.000 2.209 247 E HA -0.210 4.141 4.350 0.000 0.000 0.196 247 E C 2.130 178.585 176.600 -0.241 0.000 0.993 247 E CA 1.835 58.109 56.400 -0.209 0.000 0.819 247 E CB -0.879 28.759 29.700 -0.104 0.000 0.745 247 E HN 0.268 nan 8.360 nan 0.000 0.477 248 S N -0.060 115.473 115.700 -0.278 0.000 2.555 248 S HA -0.083 4.387 4.470 0.000 0.000 0.230 248 S C 1.000 175.573 174.600 -0.045 0.000 0.978 248 S CA 0.536 58.659 58.200 -0.129 0.000 0.934 248 S CB -0.420 62.755 63.200 -0.042 0.000 0.766 248 S HN 0.440 nan 8.310 nan 0.000 0.533 249 F N -1.121 118.799 119.950 -0.051 0.000 2.837 249 F HA 0.587 5.114 4.527 0.001 0.000 0.328 249 F C -0.314 175.437 175.800 -0.081 0.000 1.173 249 F CA -1.082 56.873 58.000 -0.075 0.000 1.160 249 F CB 0.064 39.003 39.000 -0.101 0.000 1.115 249 F HN 0.006 nan 8.300 nan 0.000 0.512 250 L N 3.175 124.317 121.223 -0.134 0.000 2.725 250 L HA 0.258 4.599 4.340 0.000 0.000 0.270 250 L C -0.043 176.759 176.870 -0.112 0.000 1.422 250 L CA -0.701 54.069 54.840 -0.117 0.000 0.770 250 L CB 0.659 42.601 42.059 -0.195 0.000 1.081 250 L HN 0.187 nan 8.230 nan 0.000 0.527 251 K N 0.045 120.403 120.400 -0.069 0.000 2.559 251 K HA 0.177 4.497 4.320 0.000 0.000 0.279 251 K C 0.721 177.289 176.600 -0.053 0.000 0.967 251 K CA 0.563 56.818 56.287 -0.054 0.000 1.000 251 K CB 0.292 32.772 32.500 -0.032 0.000 0.890 251 K HN 0.307 nan 8.250 nan 0.000 0.501 252 G N 1.731 110.506 108.800 -0.041 0.000 2.220 252 G HA2 -0.126 3.834 3.960 0.000 0.000 0.248 252 G HA3 -0.126 3.834 3.960 0.000 0.000 0.248 252 G C -0.900 173.982 174.900 -0.030 0.000 0.791 252 G CA 0.392 45.476 45.100 -0.026 0.000 1.197 252 G HN 0.728 nan 8.290 nan 0.000 0.336 253 L N 1.705 122.904 121.223 -0.040 0.000 2.847 253 L HA 0.403 4.743 4.340 0.000 0.000 0.261 253 L C 0.004 176.849 176.870 -0.041 0.000 0.926 253 L CA -0.516 54.298 54.840 -0.043 0.000 1.010 253 L CB 1.288 43.258 42.059 -0.149 0.000 1.538 253 L HN 0.584 nan 8.230 nan 0.000 0.465 254 D N 2.448 122.857 120.400 0.015 0.000 2.312 254 D HA 0.007 4.647 4.640 0.000 0.000 0.244 254 D C 0.686 176.972 176.300 -0.023 0.000 1.328 254 D CA 0.260 54.266 54.000 0.011 0.000 0.965 254 D CB 0.569 41.400 40.800 0.052 0.000 1.140 254 D HN 0.678 nan 8.370 nan 0.000 0.523 255 E N -0.671 119.522 120.200 -0.013 0.000 2.047 255 E HA -0.136 4.215 4.350 0.000 0.000 0.191 255 E C 2.206 178.790 176.600 -0.027 0.000 0.987 255 E CA 1.371 57.751 56.400 -0.033 0.000 0.799 255 E CB -0.101 29.590 29.700 -0.015 0.000 0.752 255 E HN 0.366 nan 8.360 nan 0.000 0.449 256 S N 0.376 116.106 115.700 0.050 0.000 2.359 256 S HA -0.184 4.286 4.470 0.000 0.000 0.223 256 S C 2.082 176.667 174.600 -0.026 0.000 1.039 256 S CA 1.223 59.509 58.200 0.143 0.000 1.042 256 S CB -0.779 62.567 63.200 0.243 0.000 0.915 256 S HN 0.506 nan 8.310 nan 0.000 0.439 257 G N 1.638 110.403 108.800 -0.059 0.000 2.476 257 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 257 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 257 G C 1.355 175.971 174.900 -0.473 0.000 1.164 257 G CA 0.932 45.757 45.100 -0.458 0.000 0.768 257 G HN 0.487 nan 8.290 nan 0.000 0.560 258 I N 0.687 121.050 120.570 -0.344 0.000 2.226 258 I HA -0.157 4.013 4.170 0.000 0.000 0.245 258 I C 2.461 178.286 176.117 -0.486 0.000 1.100 258 I CA 1.629 62.691 61.300 -0.397 0.000 1.374 258 I CB -0.256 37.579 38.000 -0.275 0.000 1.057 258 I HN 0.193 nan 8.210 nan 0.000 0.413 259 D N 0.898 121.091 120.400 -0.345 0.000 2.084 259 D HA -0.224 4.416 4.640 0.000 0.000 0.194 259 D C 2.055 178.141 176.300 -0.356 0.000 0.990 259 D CA 1.178 55.005 54.000 -0.289 0.000 0.826 259 D CB -0.001 40.775 40.800 -0.040 0.000 0.971 259 D HN 0.101 nan 8.370 nan 0.000 0.453 260 L N 0.210 121.113 121.223 -0.535 0.000 2.012 260 L HA -0.084 4.257 4.340 0.000 0.000 0.210 260 L C 2.139 178.807 176.870 -0.337 0.000 1.073 260 L CA 1.506 55.959 54.840 -0.645 0.000 0.748 260 L CB -1.132 40.369 42.059 -0.930 0.000 0.891 260 L HN 0.246 nan 8.230 nan 0.000 0.431 261 L N -0.353 120.666 121.223 -0.340 0.000 2.042 261 L HA -0.198 4.142 4.340 0.000 0.000 0.210 261 L C 2.790 179.434 176.870 -0.377 0.000 1.076 261 L CA 2.244 56.909 54.840 -0.293 0.000 0.749 261 L CB -1.229 40.508 42.059 -0.535 0.000 0.893 261 L HN 0.653 nan 8.230 nan 0.000 0.432 262 S N -1.421 113.858 115.700 -0.701 0.000 2.419 262 S HA -0.163 4.307 4.470 0.000 0.000 0.233 262 S C 1.857 176.260 174.600 -0.328 0.000 1.016 262 S CA 0.794 58.429 58.200 -0.941 0.000 0.974 262 S CB -0.497 61.910 63.200 -1.321 0.000 0.786 262 S HN 0.433 nan 8.310 nan 0.000 0.492 263 K N 1.226 121.494 120.400 -0.220 0.000 2.217 263 K HA 0.214 4.535 4.320 0.000 0.000 0.202 263 K C 2.016 178.613 176.600 -0.005 0.000 1.051 263 K CA 0.943 57.188 56.287 -0.071 0.000 0.952 263 K CB -0.526 31.951 32.500 -0.038 0.000 0.736 263 K HN 0.528 nan 8.250 nan 0.000 0.453 264 M N 0.103 119.690 119.600 -0.021 0.000 2.334 264 M HA 0.023 4.503 4.480 0.000 0.000 0.266 264 M C 1.292 177.620 176.300 0.045 0.000 1.082 264 M CA 0.994 56.312 55.300 0.030 0.000 1.141 264 M CB 0.052 32.659 32.600 0.012 0.000 1.380 264 M HN -0.093 nan 8.290 nan 0.000 0.440 265 L N 0.776 122.007 121.223 0.014 0.000 2.928 265 L HA 0.197 4.537 4.340 0.000 0.000 0.236 265 L C -0.087 176.976 176.870 0.322 0.000 1.290 265 L CA -0.196 54.653 54.840 0.015 0.000 1.099 265 L CB -0.321 41.745 42.059 0.012 0.000 1.437 265 L HN 0.098 nan 8.230 nan 0.000 0.493 266 K N 0.510 121.076 120.400 0.277 0.000 2.276 266 K HA 0.187 4.507 4.320 0.000 0.000 0.283 266 K C 0.901 177.627 176.600 0.208 0.000 1.044 266 K CA -0.312 56.106 56.287 0.219 0.000 0.944 266 K CB 1.855 34.413 32.500 0.096 0.000 1.012 266 K HN 0.215 nan 8.250 nan 0.000 0.472 267 L N 0.846 122.111 121.223 0.068 0.000 2.109 267 L HA -0.109 4.232 4.340 0.000 0.000 0.207 267 L C 1.025 177.297 176.870 -0.996 0.000 1.086 267 L CA 0.796 55.486 54.840 -0.250 0.000 0.760 267 L CB -0.165 41.835 42.059 -0.099 0.000 0.910 267 L HN 0.641 nan 8.230 nan 0.000 0.437 268 D N 0.330 120.162 120.400 -0.947 0.000 2.358 268 D HA 0.043 4.683 4.640 0.000 0.000 0.258 268 D C -1.681 174.278 176.300 -0.568 0.000 1.223 268 D CA -1.957 51.313 54.000 -1.217 0.000 0.886 268 D CB 1.497 41.915 40.800 -0.637 0.000 1.120 268 D HN -0.107 nan 8.370 nan 0.000 0.482 269 P HA -0.096 nan 4.420 nan 0.000 0.218 269 P C 0.624 177.872 177.300 -0.085 0.000 1.148 269 P CA 0.788 63.782 63.100 -0.176 0.000 0.822 269 P CB 0.306 31.954 31.700 -0.087 0.000 0.784 270 N N -1.246 117.405 118.700 -0.083 0.000 2.494 270 N HA -0.067 4.673 4.740 0.000 0.000 0.182 270 N C 1.365 176.863 175.510 -0.020 0.000 1.076 270 N CA 0.802 53.837 53.050 -0.025 0.000 0.908 270 N CB -0.276 38.213 38.487 0.003 0.000 0.967 270 N HN 0.190 nan 8.380 nan 0.000 0.449 271 Q N -0.382 119.390 119.800 -0.047 0.000 2.217 271 Q HA 0.143 4.483 4.340 0.000 0.000 0.217 271 Q C 0.153 176.155 176.000 0.003 0.000 0.844 271 Q CA -0.118 55.675 55.803 -0.017 0.000 0.957 271 Q CB 0.975 29.699 28.738 -0.023 0.000 1.127 271 Q HN 0.275 nan 8.270 nan 0.000 0.503 272 R N 1.209 121.711 120.500 0.004 0.000 2.491 272 R HA 0.212 4.552 4.340 0.000 0.000 0.283 272 R C 0.131 176.466 176.300 0.059 0.000 1.072 272 R CA -0.141 55.988 56.100 0.048 0.000 1.048 272 R CB 0.385 30.731 30.300 0.077 0.000 0.983 272 R HN 0.102 nan 8.270 nan 0.000 0.450 273 I N 3.333 123.943 120.570 0.067 0.000 2.813 273 I HA -0.059 4.112 4.170 0.000 0.000 0.287 273 I C 0.450 176.624 176.117 0.095 0.000 1.196 273 I CA 0.502 61.847 61.300 0.075 0.000 1.421 273 I CB 0.839 38.883 38.000 0.074 0.000 1.365 273 I HN 0.812 nan 8.210 nan 0.000 0.591 274 T N 3.723 118.336 114.554 0.099 0.000 2.902 274 T HA 0.480 4.830 4.350 0.000 0.000 0.280 274 T C 1.058 175.836 174.700 0.131 0.000 0.992 274 T CA -0.209 61.964 62.100 0.122 0.000 1.015 274 T CB 1.651 70.585 68.868 0.110 0.000 1.044 274 T HN 0.730 nan 8.240 nan 0.000 0.520 275 A N 1.562 124.475 122.820 0.156 0.000 1.873 275 A HA -0.141 4.179 4.320 0.000 0.000 0.218 275 A C 2.354 179.988 177.584 0.083 0.000 1.193 275 A CA 1.936 54.035 52.037 0.103 0.000 0.629 275 A CB -1.019 18.013 19.000 0.054 0.000 0.826 275 A HN 0.947 nan 8.150 nan 0.000 0.447 276 K N -0.807 119.643 120.400 0.082 0.000 2.063 276 K HA -0.213 4.107 4.320 0.000 0.000 0.208 276 K C 2.390 179.043 176.600 0.088 0.000 1.048 276 K CA 1.798 58.126 56.287 0.068 0.000 0.928 276 K CB -0.233 32.303 32.500 0.061 0.000 0.713 276 K HN 0.654 nan 8.250 nan 0.000 0.442 277 Q N 0.094 119.954 119.800 0.100 0.000 2.050 277 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 277 Q C 2.202 178.299 176.000 0.162 0.000 0.980 277 Q CA 1.578 57.448 55.803 0.112 0.000 0.840 277 Q CB -0.235 28.564 28.738 0.101 0.000 0.898 277 Q HN 0.353 nan 8.270 nan 0.000 0.424 278 A N 0.935 123.858 122.820 0.170 0.000 1.917 278 A HA -0.202 4.118 4.320 0.000 0.000 0.219 278 A C 2.066 179.875 177.584 0.375 0.000 1.182 278 A CA 1.353 53.534 52.037 0.240 0.000 0.633 278 A CB -0.804 18.308 19.000 0.187 0.000 0.819 278 A HN 0.327 nan 8.150 nan 0.000 0.448 279 L N -0.670 120.683 121.223 0.217 0.000 2.191 279 L HA -0.182 4.158 4.340 0.000 0.000 0.212 279 L C 2.205 179.207 176.870 0.219 0.000 1.103 279 L CA 1.395 56.307 54.840 0.119 0.000 0.769 279 L CB -0.506 41.538 42.059 -0.025 0.000 0.908 279 L HN 0.480 nan 8.230 nan 0.000 0.438 280 E N -1.664 118.655 120.200 0.199 0.000 2.511 280 E HA -0.073 4.277 4.350 0.000 0.000 0.196 280 E C 0.652 177.372 176.600 0.200 0.000 1.066 280 E CA -0.175 56.320 56.400 0.160 0.000 0.871 280 E CB -0.017 29.742 29.700 0.098 0.000 0.863 280 E HN 0.398 nan 8.360 nan 0.000 0.520 281 H N 0.141 119.344 119.070 0.222 0.000 2.757 281 H HA 0.091 4.647 4.556 0.001 0.000 0.370 281 H C 1.036 176.442 175.328 0.129 0.000 1.172 281 H CA 0.653 56.789 56.048 0.147 0.000 1.426 281 H CB 1.258 31.078 29.762 0.096 0.000 1.438 281 H HN 0.067 nan 8.280 nan 0.000 0.612 282 A N 4.288 127.021 122.820 -0.145 0.000 1.968 282 A HA -0.208 4.112 4.320 0.000 0.000 0.217 282 A C 2.113 179.802 177.584 0.174 0.000 1.169 282 A CA 1.061 53.103 52.037 0.008 0.000 0.638 282 A CB -0.877 18.048 19.000 -0.125 0.000 0.812 282 A HN 0.853 nan 8.150 nan 0.000 0.446 283 Y N -0.051 120.368 120.300 0.198 0.000 2.181 283 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 283 Y C 1.575 177.357 175.900 -0.197 0.000 1.179 283 Y CA 2.015 60.045 58.100 -0.117 0.000 1.179 283 Y CB -0.431 37.792 38.460 -0.396 0.000 0.973 283 Y HN 0.296 nan 8.280 nan 0.000 0.519 284 F N -0.059 119.938 119.950 0.079 0.000 2.512 284 F HA 0.067 4.594 4.527 0.000 0.000 0.296 284 F C 2.014 177.776 175.800 -0.063 0.000 1.110 284 F CA 0.963 58.922 58.000 -0.067 0.000 1.446 284 F CB -0.394 38.619 39.000 0.023 0.000 1.092 284 F HN -0.072 nan 8.300 nan 0.000 0.554 285 K N 0.096 120.570 120.400 0.123 0.000 2.418 285 K HA 0.015 4.335 4.320 0.000 0.000 0.195 285 K C 0.377 176.981 176.600 0.007 0.000 1.035 285 K CA 0.374 56.696 56.287 0.059 0.000 1.003 285 K CB 0.050 32.579 32.500 0.048 0.000 0.793 285 K HN 0.312 nan 8.250 nan 0.000 0.494 286 E N -0.169 120.014 120.200 -0.027 0.000 2.254 286 E HA 0.461 4.812 4.350 0.000 0.000 0.261 286 E C -0.006 176.544 176.600 -0.084 0.000 1.051 286 E CA -0.412 55.958 56.400 -0.050 0.000 0.902 286 E CB 1.067 30.738 29.700 -0.048 0.000 1.168 286 E HN 0.257 nan 8.360 nan 0.000 0.423 287 N N 0.000 118.659 118.700 -0.069 0.000 1.763 287 N HA 0.000 4.740 4.740 0.000 0.000 0.220 287 N CA 0.000 nan 53.050 nan 0.000 0.885 287 N CB 0.000 nan 38.487 nan 0.000 1.341 287 N HN 0.000 nan 8.380 nan 0.000 0.667