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 1v0o_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYHGLEKIGE GTYGVVYKAQ NNYGETFALK KIRLXXXXXX XXXXTIREIS DATA SEQUENCE ILKELKHSNI VKLYDVIHTK KRLVLVFEHL DQDLKKLLDV CEGGLESVTA DATA SEQUENCE KSFLLQLLNG IAYCHDRRVL HRDLKPQNLL INREGELKIA DFGLARAFGI DATA SEQUENCE PVRKYTHEVV TLWYRAPDVL MGSKKYSTTI DIWSVGCIFA EMVNGTPLFP 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 0.000 175.952 176.600 -1.079 0.000 0.988 3 K CA 0.000 55.934 56.287 -0.589 0.000 0.838 3 K CB 0.000 32.335 32.500 -0.276 0.000 1.064 4 Y N 1.444 121.363 120.300 -0.635 0.000 2.492 4 Y HA 0.572 5.118 4.550 -0.006 0.000 0.346 4 Y C 0.116 175.507 175.900 -0.848 0.000 0.997 4 Y CA -0.817 56.904 58.100 -0.632 0.000 1.025 4 Y CB 2.014 40.326 38.460 -0.246 0.000 1.263 4 Y HN 0.486 nan 8.280 nan 0.000 0.454 5 H N -0.233 118.926 119.070 0.147 0.000 3.008 5 H HA 0.501 5.053 4.556 -0.006 0.000 0.354 5 H C 0.401 175.768 175.328 0.066 0.000 1.252 5 H CA -1.272 54.816 56.048 0.066 0.000 1.117 5 H CB 1.909 31.684 29.762 0.022 0.000 1.857 5 H HN 0.804 nan 8.280 nan 0.000 0.547 6 G N 1.351 110.249 108.800 0.164 0.000 2.246 6 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.273 6 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.273 6 G C 0.007 174.954 174.900 0.079 0.000 1.055 6 G CA -0.132 45.029 45.100 0.102 0.000 0.851 6 G HN 0.332 nan 8.290 nan 0.000 0.500 7 L N -0.316 120.938 121.223 0.053 0.000 2.490 7 L HA 0.342 4.678 4.340 -0.006 0.000 0.274 7 L C 0.694 177.627 176.870 0.106 0.000 1.201 7 L CA 1.056 55.922 54.840 0.043 0.000 0.869 7 L CB 0.594 42.574 42.059 -0.132 0.000 1.123 7 L HN 0.396 nan 8.230 nan 0.000 0.484 8 E N 2.488 122.801 120.200 0.189 0.000 2.274 8 E HA 0.192 4.538 4.350 -0.006 0.000 0.269 8 E C -0.873 175.870 176.600 0.238 0.000 0.891 8 E CA -0.755 55.753 56.400 0.181 0.000 0.784 8 E CB 2.604 32.361 29.700 0.096 0.000 1.225 8 E HN 0.339 nan 8.360 nan 0.000 0.412 9 K N 4.481 125.004 120.400 0.206 0.000 2.379 9 K HA 0.133 4.449 4.320 -0.006 0.000 0.284 9 K C 0.751 177.328 176.600 -0.040 0.000 1.044 9 K CA 0.171 56.442 56.287 -0.027 0.000 0.974 9 K CB 0.394 32.852 32.500 -0.069 0.000 0.962 9 K HN 0.650 nan 8.250 nan 0.000 0.474 10 I N 0.356 120.874 120.570 -0.087 0.000 4.323 10 I HA 0.392 4.559 4.170 -0.006 0.000 0.328 10 I C 0.636 176.712 176.117 -0.068 0.000 1.310 10 I CA -0.285 60.996 61.300 -0.031 0.000 1.186 10 I CB 0.801 38.828 38.000 0.044 0.000 1.130 10 I HN 0.741 nan 8.210 nan 0.000 0.411 11 G N 2.051 110.771 108.800 -0.133 0.000 2.399 11 G HA2 0.380 4.337 3.960 -0.006 0.000 0.256 11 G HA3 0.380 4.337 3.960 -0.006 0.000 0.256 11 G C -1.839 172.960 174.900 -0.169 0.000 1.236 11 G CA -0.021 45.002 45.100 -0.128 0.000 0.914 11 G HN 0.525 nan 8.290 nan 0.000 0.482 12 E N -1.011 119.106 120.200 -0.138 0.000 2.381 12 E HA 0.559 4.905 4.350 -0.006 0.000 0.286 12 E C 0.253 176.785 176.600 -0.114 0.000 0.960 12 E CA -0.494 55.827 56.400 -0.132 0.000 0.793 12 E CB 0.998 30.622 29.700 -0.126 0.000 1.225 12 E HN 1.111 nan 8.360 nan 0.000 0.420 13 G N 0.623 109.367 108.800 -0.094 0.000 2.468 13 G HA2 0.116 4.072 3.960 -0.006 0.000 0.264 13 G HA3 0.116 4.072 3.960 -0.006 0.000 0.264 13 G C 0.781 175.622 174.900 -0.097 0.000 1.460 13 G CA 0.429 45.482 45.100 -0.079 0.000 1.060 13 G HN 0.641 nan 8.290 nan 0.000 0.543 14 T N -2.484 112.021 114.554 -0.082 0.000 2.851 14 T HA 0.033 4.380 4.350 -0.006 0.000 0.262 14 T C 0.566 175.044 174.700 -0.370 0.000 1.043 14 T CA 0.965 62.942 62.100 -0.205 0.000 1.140 14 T CB -0.197 68.584 68.868 -0.145 0.000 0.872 14 T HN 0.302 nan 8.240 nan 0.000 0.446 15 Y N 0.907 121.191 120.300 -0.026 0.000 2.495 15 Y HA 0.645 5.191 4.550 -0.006 0.000 0.362 15 Y C 0.545 176.445 175.900 0.001 0.000 0.956 15 Y CA -0.645 57.447 58.100 -0.013 0.000 1.127 15 Y CB 1.185 39.643 38.460 -0.003 0.000 1.173 15 Y HN 0.478 nan 8.280 nan 0.000 0.639 16 G N -0.533 108.311 108.800 0.074 0.000 2.384 16 G HA2 0.379 4.336 3.960 -0.006 0.000 0.300 16 G HA3 0.379 4.336 3.960 -0.006 0.000 0.300 16 G C -1.967 172.930 174.900 -0.005 0.000 1.582 16 G CA -0.864 44.274 45.100 0.063 0.000 0.875 16 G HN 0.014 nan 8.290 nan 0.000 0.628 17 V N 0.302 120.208 119.914 -0.014 0.000 2.567 17 V HA 0.661 4.777 4.120 -0.006 0.000 0.289 17 V C 0.391 176.341 176.094 -0.241 0.000 1.049 17 V CA -0.660 61.541 62.300 -0.166 0.000 0.969 17 V CB 1.543 33.240 31.823 -0.210 0.000 0.995 17 V HN 0.683 nan 8.190 nan 0.000 0.471 18 V N 4.343 124.034 119.914 -0.372 0.000 2.513 18 V HA 0.544 4.660 4.120 -0.006 0.000 0.299 18 V C -1.086 174.754 176.094 -0.424 0.000 1.035 18 V CA -0.689 61.464 62.300 -0.245 0.000 0.889 18 V CB 1.521 33.269 31.823 -0.125 0.000 0.988 18 V HN 0.758 nan 8.190 nan 0.000 0.440 19 Y N 1.880 122.204 120.300 0.040 0.000 2.477 19 Y HA 0.481 5.027 4.550 -0.006 0.000 0.347 19 Y C 0.132 176.045 175.900 0.023 0.000 0.981 19 Y CA -0.891 57.227 58.100 0.030 0.000 1.033 19 Y CB 1.932 40.406 38.460 0.023 0.000 1.245 19 Y HN 0.483 nan 8.280 nan 0.000 0.455 20 K N 2.271 122.746 120.400 0.125 0.000 2.297 20 K HA 0.759 5.075 4.320 -0.006 0.000 0.286 20 K C -0.962 175.661 176.600 0.039 0.000 1.053 20 K CA -0.081 56.177 56.287 -0.049 0.000 0.940 20 K CB 0.363 32.758 32.500 -0.175 0.000 1.019 20 K HN 0.826 nan 8.250 nan 0.000 0.475 21 A N 3.835 126.689 122.820 0.056 0.000 2.587 21 A HA 0.452 4.768 4.320 -0.006 0.000 0.293 21 A C -1.672 176.040 177.584 0.213 0.000 1.087 21 A CA -0.881 51.236 52.037 0.134 0.000 0.692 21 A CB 1.723 20.812 19.000 0.147 0.000 1.291 21 A HN 0.649 nan 8.150 nan 0.000 0.407 22 Q N 0.922 120.857 119.800 0.226 0.000 2.306 22 Q HA 0.439 4.775 4.340 -0.006 0.000 0.265 22 Q C -0.029 176.144 176.000 0.289 0.000 1.022 22 Q CA -0.697 55.265 55.803 0.266 0.000 0.853 22 Q CB 1.250 30.094 28.738 0.176 0.000 1.327 22 Q HN 0.749 nan 8.270 nan 0.000 0.449 23 N N 0.328 119.230 118.700 0.336 0.000 2.260 23 N HA -0.014 4.722 4.740 -0.006 0.000 0.230 23 N C 0.872 176.440 175.510 0.097 0.000 1.323 23 N CA 0.786 53.929 53.050 0.156 0.000 0.897 23 N CB 0.284 38.984 38.487 0.355 0.000 1.146 23 N HN 0.787 nan 8.380 nan 0.000 0.460 24 N N -0.342 118.337 118.700 -0.036 0.000 2.550 24 N HA -0.107 4.629 4.740 -0.006 0.000 0.186 24 N C 0.707 175.899 175.510 -0.531 0.000 1.110 24 N CA 1.091 54.005 53.050 -0.227 0.000 0.912 24 N CB -0.572 37.697 38.487 -0.363 0.000 0.968 24 N HN 0.541 nan 8.380 nan 0.000 0.448 25 Y N -1.360 118.970 120.300 0.050 0.000 2.531 25 Y HA 0.436 4.982 4.550 -0.006 0.000 0.249 25 Y C 1.918 177.855 175.900 0.062 0.000 1.168 25 Y CA -0.153 57.975 58.100 0.047 0.000 1.226 25 Y CB 0.449 38.933 38.460 0.040 0.000 1.177 25 Y HN 0.293 nan 8.280 nan 0.000 0.527 26 G N 0.556 109.448 108.800 0.153 0.000 2.143 26 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.249 26 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.249 26 G C -0.104 174.875 174.900 0.131 0.000 0.981 26 G CA -0.064 45.110 45.100 0.123 0.000 0.665 26 G HN 0.422 nan 8.290 nan 0.000 0.528 27 E N 0.578 120.890 120.200 0.188 0.000 2.301 27 E HA 0.503 4.849 4.350 -0.006 0.000 0.275 27 E C 0.016 176.657 176.600 0.069 0.000 1.030 27 E CA -0.141 56.319 56.400 0.099 0.000 0.852 27 E CB 0.950 30.732 29.700 0.136 0.000 1.060 27 E HN 0.111 nan 8.360 nan 0.000 0.401 28 T N 2.849 117.310 114.554 -0.156 0.000 2.837 28 T HA 0.469 4.815 4.350 -0.006 0.000 0.285 28 T C -0.851 173.620 174.700 -0.382 0.000 0.984 28 T CA -0.272 61.759 62.100 -0.115 0.000 1.049 28 T CB 0.179 68.999 68.868 -0.079 0.000 0.947 28 T HN 0.215 nan 8.240 nan 0.000 0.472 29 F N 0.553 120.596 119.950 0.154 0.000 2.629 29 F HA 0.686 5.209 4.527 -0.006 0.000 0.316 29 F C 0.047 175.935 175.800 0.147 0.000 1.081 29 F CA -1.394 56.738 58.000 0.220 0.000 0.954 29 F CB 1.456 40.598 39.000 0.236 0.000 1.337 29 F HN 0.552 nan 8.300 nan 0.000 0.474 30 A N 2.275 125.351 122.820 0.427 0.000 2.276 30 A HA 0.783 5.099 4.320 -0.006 0.000 0.316 30 A C -1.122 176.638 177.584 0.294 0.000 1.229 30 A CA -0.527 51.702 52.037 0.319 0.000 0.851 30 A CB 0.281 19.474 19.000 0.321 0.000 1.165 30 A HN 0.706 nan 8.150 nan 0.000 0.513 31 L N 2.274 123.625 121.223 0.213 0.000 2.295 31 L HA 0.469 4.806 4.340 -0.006 0.000 0.285 31 L C 0.345 177.368 176.870 0.255 0.000 1.035 31 L CA -0.463 54.478 54.840 0.169 0.000 0.806 31 L CB 1.662 43.757 42.059 0.061 0.000 1.214 31 L HN 0.751 nan 8.230 nan 0.000 0.426 32 K N 4.328 124.884 120.400 0.260 0.000 2.414 32 K HA 0.178 4.495 4.320 -0.006 0.000 0.251 32 K C -0.300 176.420 176.600 0.199 0.000 1.037 32 K CA -0.599 55.826 56.287 0.230 0.000 0.980 32 K CB 0.738 33.427 32.500 0.315 0.000 1.280 32 K HN 0.387 nan 8.250 nan 0.000 0.451 33 K N 6.325 126.862 120.400 0.227 0.000 2.363 33 K HA 0.066 4.382 4.320 -0.006 0.000 0.289 33 K C -0.095 176.591 176.600 0.143 0.000 1.063 33 K CA -0.389 56.013 56.287 0.192 0.000 0.967 33 K CB 0.337 33.006 32.500 0.282 0.000 0.987 33 K HN 0.538 nan 8.250 nan 0.000 0.473 34 I N 4.990 125.629 120.570 0.115 0.000 2.452 34 I HA -0.014 4.153 4.170 -0.006 0.000 0.287 34 I C 1.637 177.809 176.117 0.091 0.000 1.079 34 I CA 0.096 61.457 61.300 0.103 0.000 1.387 34 I CB 0.878 38.926 38.000 0.080 0.000 1.404 34 I HN 0.673 nan 8.210 nan 0.000 0.522 35 R N 5.361 125.925 120.500 0.106 0.000 2.113 35 R HA -0.112 4.224 4.340 -0.006 0.000 0.244 35 R C 0.834 177.177 176.300 0.071 0.000 1.142 35 R CA 1.086 57.243 56.100 0.097 0.000 0.953 35 R CB -0.180 30.196 30.300 0.126 0.000 0.860 35 R HN 0.643 nan 8.270 nan 0.000 0.438 48 I N 1.821 122.399 120.570 0.012 0.000 2.454 48 I HA -0.127 4.039 4.170 -0.006 0.000 0.254 48 I C 2.507 178.638 176.117 0.022 0.000 1.156 48 I CA 1.136 62.444 61.300 0.014 0.000 1.433 48 I CB -0.126 37.879 38.000 0.008 0.000 1.082 48 I HN 0.128 nan 8.210 nan 0.000 0.432 49 R N 0.349 120.867 120.500 0.029 0.000 2.100 49 R HA -0.072 4.265 4.340 -0.006 0.000 0.220 49 R C 1.974 178.309 176.300 0.057 0.000 1.091 49 R CA 0.812 56.937 56.100 0.042 0.000 0.986 49 R CB -0.587 29.740 30.300 0.045 0.000 0.888 49 R HN 0.459 nan 8.270 nan 0.000 0.444 50 E N 1.323 121.565 120.200 0.070 0.000 2.072 50 E HA -0.121 4.226 4.350 -0.006 0.000 0.191 50 E C 2.019 178.661 176.600 0.071 0.000 0.985 50 E CA 0.813 57.275 56.400 0.103 0.000 0.801 50 E CB -0.007 29.776 29.700 0.140 0.000 0.750 50 E HN 0.213 nan 8.360 nan 0.000 0.452 51 I N 0.886 121.485 120.570 0.047 0.000 2.208 51 I HA -0.283 3.883 4.170 -0.006 0.000 0.245 51 I C 2.498 178.613 176.117 -0.004 0.000 1.097 51 I CA 1.075 62.381 61.300 0.010 0.000 1.363 51 I CB -0.181 37.818 38.000 -0.002 0.000 1.051 51 I HN 0.078 nan 8.210 nan 0.000 0.413 52 S N 0.830 116.535 115.700 0.009 0.000 2.370 52 S HA -0.169 4.297 4.470 -0.006 0.000 0.226 52 S C 2.004 176.600 174.600 -0.007 0.000 1.033 52 S CA 1.436 59.639 58.200 0.006 0.000 1.011 52 S CB -0.401 62.813 63.200 0.023 0.000 0.852 52 S HN 0.341 nan 8.310 nan 0.000 0.457 53 I N 1.232 121.796 120.570 -0.010 0.000 2.252 53 I HA -0.160 4.006 4.170 -0.006 0.000 0.245 53 I C 1.962 177.995 176.117 -0.140 0.000 1.102 53 I CA 1.055 62.322 61.300 -0.055 0.000 1.385 53 I CB -0.342 37.635 38.000 -0.037 0.000 1.064 53 I HN 0.207 nan 8.210 nan 0.000 0.414 54 L N 0.146 121.286 121.223 -0.139 0.000 2.201 54 L HA -0.177 4.160 4.340 -0.006 0.000 0.212 54 L C 2.457 179.279 176.870 -0.080 0.000 1.105 54 L CA 1.213 55.967 54.840 -0.144 0.000 0.775 54 L CB -0.552 41.471 42.059 -0.061 0.000 0.913 54 L HN 0.138 nan 8.230 nan 0.000 0.440 55 K N -0.200 120.168 120.400 -0.052 0.000 2.097 55 K HA -0.130 4.186 4.320 -0.006 0.000 0.205 55 K C 1.935 178.531 176.600 -0.007 0.000 1.050 55 K CA 1.017 57.288 56.287 -0.027 0.000 0.938 55 K CB 0.114 32.603 32.500 -0.017 0.000 0.718 55 K HN 0.266 nan 8.250 nan 0.000 0.442 56 E N 0.325 120.521 120.200 -0.007 0.000 2.250 56 E HA 0.022 4.368 4.350 -0.006 0.000 0.192 56 E C 0.577 177.220 176.600 0.071 0.000 0.986 56 E CA 0.352 56.763 56.400 0.018 0.000 0.849 56 E CB 0.106 29.807 29.700 0.002 0.000 0.797 56 E HN 0.233 nan 8.360 nan 0.000 0.482 57 L N 2.398 123.657 121.223 0.060 0.000 2.281 57 L HA 0.224 4.561 4.340 -0.006 0.000 0.285 57 L C 0.296 177.248 176.870 0.136 0.000 1.074 57 L CA -0.027 54.934 54.840 0.202 0.000 0.817 57 L CB 0.494 42.605 42.059 0.087 0.000 1.168 57 L HN -0.303 nan 8.230 nan 0.000 0.434 58 K N 3.722 124.217 120.400 0.158 0.000 2.626 58 K HA 0.412 4.728 4.320 -0.006 0.000 0.223 58 K C -1.353 175.108 176.600 -0.232 0.000 0.992 58 K CA -0.715 55.564 56.287 -0.013 0.000 1.024 58 K CB 1.915 34.434 32.500 0.031 0.000 1.225 58 K HN 0.523 nan 8.250 nan 0.000 0.498 59 H N -0.904 117.942 119.070 -0.373 0.000 3.012 59 H HA 0.202 4.754 4.556 -0.007 0.000 0.367 59 H C 0.580 175.773 175.328 -0.226 0.000 1.211 59 H CA -0.284 55.476 56.048 -0.480 0.000 1.139 59 H CB 1.904 31.173 29.762 -0.821 0.000 1.838 59 H HN 0.258 nan 8.280 nan 0.000 0.550 60 S N 1.228 116.475 115.700 -0.754 0.000 2.419 60 S HA -0.124 4.342 4.470 -0.006 0.000 0.235 60 S C 0.821 175.293 174.600 -0.213 0.000 1.019 60 S CA 1.305 59.255 58.200 -0.418 0.000 0.982 60 S CB -0.110 62.832 63.200 -0.431 0.000 0.789 60 S HN 0.611 nan 8.310 nan 0.000 0.490 61 N N 0.586 119.231 118.700 -0.091 0.000 2.321 61 N HA 0.333 5.069 4.740 -0.006 0.000 0.242 61 N C -0.667 174.920 175.510 0.127 0.000 1.141 61 N CA 0.156 53.250 53.050 0.073 0.000 0.864 61 N CB 0.667 39.241 38.487 0.145 0.000 1.100 61 N HN 0.362 nan 8.380 nan 0.000 0.510 62 I N 0.708 121.344 120.570 0.110 0.000 2.498 62 I HA 0.258 4.425 4.170 -0.006 0.000 0.290 62 I C 0.076 176.245 176.117 0.086 0.000 1.032 62 I CA -1.012 60.377 61.300 0.148 0.000 1.073 62 I CB 2.618 40.727 38.000 0.182 0.000 1.251 62 I HN -0.327 nan 8.210 nan 0.000 0.426 63 V N 6.040 126.027 119.914 0.122 0.000 2.740 63 V HA 0.098 4.214 4.120 -0.006 0.000 0.303 63 V C 0.463 176.615 176.094 0.097 0.000 1.054 63 V CA -0.326 62.028 62.300 0.089 0.000 1.106 63 V CB 0.324 32.195 31.823 0.080 0.000 0.957 63 V HN 0.605 nan 8.190 nan 0.000 0.486 64 K N 3.609 124.020 120.400 0.017 0.000 2.130 64 K HA 0.568 4.884 4.320 -0.006 0.000 0.268 64 K C -0.816 175.649 176.600 -0.225 0.000 0.983 64 K CA -0.836 55.373 56.287 -0.128 0.000 0.893 64 K CB 2.175 34.519 32.500 -0.260 0.000 1.066 64 K HN 0.428 nan 8.250 nan 0.000 0.450 65 L N 2.543 123.588 121.223 -0.297 0.000 2.295 65 L HA 0.259 4.595 4.340 -0.006 0.000 0.285 65 L C -0.179 176.470 176.870 -0.369 0.000 1.035 65 L CA 0.132 54.663 54.840 -0.515 0.000 0.806 65 L CB 0.723 42.497 42.059 -0.474 0.000 1.214 65 L HN 0.649 nan 8.230 nan 0.000 0.426 66 Y N 1.448 121.648 120.300 -0.166 0.000 2.558 66 Y HA 0.343 4.889 4.550 -0.006 0.000 0.273 66 Y C 0.285 176.119 175.900 -0.111 0.000 1.100 66 Y CA -0.540 57.514 58.100 -0.078 0.000 1.276 66 Y CB 0.905 39.361 38.460 -0.006 0.000 1.196 66 Y HN 0.581 nan 8.280 nan 0.000 0.527 67 D N -1.214 119.173 120.400 -0.021 0.000 2.648 67 D HA 0.388 5.024 4.640 -0.006 0.000 0.244 67 D C -1.767 174.475 176.300 -0.097 0.000 1.244 67 D CA -0.313 53.663 54.000 -0.040 0.000 0.772 67 D CB 2.444 43.242 40.800 -0.004 0.000 1.379 67 D HN -0.257 nan 8.370 nan 0.000 0.428 68 V N 2.477 122.361 119.914 -0.051 0.000 2.531 68 V HA 0.482 4.599 4.120 -0.006 0.000 0.301 68 V C -0.284 175.817 176.094 0.011 0.000 1.034 68 V CA -0.764 61.515 62.300 -0.034 0.000 0.865 68 V CB 1.783 33.593 31.823 -0.022 0.000 0.995 68 V HN 0.463 nan 8.190 nan 0.000 0.424 69 I N 4.811 125.395 120.570 0.023 0.000 2.347 69 I HA 0.247 4.413 4.170 -0.006 0.000 0.283 69 I C -0.002 176.181 176.117 0.110 0.000 1.058 69 I CA -0.339 60.995 61.300 0.057 0.000 1.202 69 I CB 0.807 38.834 38.000 0.044 0.000 1.386 69 I HN 0.729 nan 8.210 nan 0.000 0.475 70 H N 6.084 125.155 119.070 0.002 0.000 3.015 70 H HA 0.285 4.838 4.556 -0.006 0.000 0.268 70 H C -0.462 174.870 175.328 0.007 0.000 1.113 70 H CA 0.035 56.085 56.048 0.004 0.000 1.479 70 H CB 0.456 30.220 29.762 0.002 0.000 1.493 70 H HN 0.638 nan 8.280 nan 0.000 0.486 71 T N 1.960 116.724 114.554 0.349 0.000 2.924 71 T HA 0.321 4.667 4.350 -0.006 0.000 0.291 71 T C 1.293 176.090 174.700 0.162 0.000 1.045 71 T CA -0.416 61.840 62.100 0.259 0.000 1.015 71 T CB 1.272 70.208 68.868 0.113 0.000 1.103 71 T HN 0.695 nan 8.240 nan 0.000 0.496 72 K N 1.986 122.468 120.400 0.136 0.000 2.015 72 K HA -0.210 4.107 4.320 -0.006 0.000 0.216 72 K C 1.754 178.369 176.600 0.025 0.000 1.052 72 K CA 1.603 57.935 56.287 0.074 0.000 0.937 72 K CB -0.324 32.214 32.500 0.063 0.000 0.719 72 K HN 0.567 nan 8.250 nan 0.000 0.446 73 K N 0.113 120.531 120.400 0.029 0.000 2.166 73 K HA 0.092 4.409 4.320 -0.006 0.000 0.201 73 K C 0.719 177.327 176.600 0.014 0.000 1.052 73 K CA 0.507 56.805 56.287 0.017 0.000 0.969 73 K CB 0.337 32.849 32.500 0.020 0.000 0.761 73 K HN 0.047 nan 8.250 nan 0.000 0.459 74 R N -0.370 120.143 120.500 0.021 0.000 2.888 74 R HA 0.498 4.835 4.340 -0.006 0.000 0.264 74 R C -1.753 174.561 176.300 0.024 0.000 1.045 74 R CA -0.895 55.218 56.100 0.023 0.000 0.962 74 R CB 1.508 31.825 30.300 0.029 0.000 1.210 74 R HN -0.122 nan 8.270 nan 0.000 0.479 75 L N 0.668 121.908 121.223 0.029 0.000 2.409 75 L HA 0.641 4.977 4.340 -0.006 0.000 0.272 75 L C -1.714 175.183 176.870 0.045 0.000 0.980 75 L CA -0.521 54.337 54.840 0.030 0.000 0.826 75 L CB 2.206 44.274 42.059 0.015 0.000 1.268 75 L HN 0.375 nan 8.230 nan 0.000 0.407 76 V N 5.826 125.762 119.914 0.037 0.000 2.588 76 V HA 0.514 4.630 4.120 -0.006 0.000 0.304 76 V C -0.335 175.763 176.094 0.006 0.000 1.042 76 V CA -0.642 61.677 62.300 0.031 0.000 0.877 76 V CB 1.784 33.604 31.823 -0.005 0.000 0.996 76 V HN 0.617 nan 8.190 nan 0.000 0.425 77 L N 4.456 125.700 121.223 0.036 0.000 2.307 77 L HA 0.661 4.997 4.340 -0.006 0.000 0.284 77 L C -0.640 176.183 176.870 -0.079 0.000 1.023 77 L CA -0.854 53.951 54.840 -0.058 0.000 0.810 77 L CB 1.940 43.997 42.059 -0.003 0.000 1.231 77 L HN 0.363 nan 8.230 nan 0.000 0.423 78 V N 3.571 123.347 119.914 -0.230 0.000 2.370 78 V HA 0.440 4.556 4.120 -0.006 0.000 0.283 78 V C -0.341 175.667 176.094 -0.143 0.000 1.023 78 V CA -0.265 61.952 62.300 -0.139 0.000 0.857 78 V CB 1.183 32.868 31.823 -0.230 0.000 0.985 78 V HN 0.409 nan 8.190 nan 0.000 0.443 79 F N 1.974 121.996 119.950 0.120 0.000 2.575 79 F HA 0.495 5.019 4.527 -0.006 0.000 0.330 79 F C 0.783 176.727 175.800 0.239 0.000 1.056 79 F CA -1.020 57.015 58.000 0.059 0.000 0.964 79 F CB 1.275 40.298 39.000 0.038 0.000 1.258 79 F HN 0.628 nan 8.300 nan 0.000 0.484 80 E N 0.020 120.364 120.200 0.240 0.000 2.422 80 E HA 0.058 4.404 4.350 -0.006 0.000 0.260 80 E C -1.299 175.466 176.600 0.275 0.000 1.108 80 E CA -0.296 56.293 56.400 0.316 0.000 0.943 80 E CB 0.666 30.449 29.700 0.139 0.000 0.961 80 E HN 0.660 nan 8.360 nan 0.000 0.443 81 H N 1.280 120.413 119.070 0.106 0.000 2.495 81 H HA 0.498 5.050 4.556 -0.006 0.000 0.348 81 H C -1.617 173.721 175.328 0.017 0.000 1.113 81 H CA -0.800 55.284 56.048 0.061 0.000 1.195 81 H CB 1.014 30.805 29.762 0.048 0.000 1.521 81 H HN 0.425 nan 8.280 nan 0.000 0.509 82 L N 4.289 125.058 121.223 -0.757 0.000 2.386 82 L HA 0.246 4.582 4.340 -0.006 0.000 0.271 82 L C 1.004 177.447 176.870 -0.711 0.000 0.993 82 L CA -0.521 53.972 54.840 -0.577 0.000 0.819 82 L CB 2.122 44.016 42.059 -0.276 0.000 1.294 82 L HN 0.746 nan 8.230 nan 0.000 0.414 83 D N 0.727 120.895 120.400 -0.386 0.000 2.144 83 D HA -0.098 4.539 4.640 -0.006 0.000 0.199 83 D C 0.104 176.351 176.300 -0.089 0.000 0.984 83 D CA 1.516 55.424 54.000 -0.153 0.000 0.834 83 D CB 0.461 41.245 40.800 -0.027 0.000 0.955 83 D HN 0.572 nan 8.370 nan 0.000 0.465 84 Q N 0.114 119.845 119.800 -0.115 0.000 2.484 84 Q HA 0.324 4.660 4.340 -0.006 0.000 0.285 84 Q C -1.060 174.871 176.000 -0.116 0.000 1.097 84 Q CA -0.949 54.806 55.803 -0.081 0.000 0.802 84 Q CB 2.124 30.830 28.738 -0.054 0.000 1.444 84 Q HN -0.055 nan 8.270 nan 0.000 0.429 85 D N -0.247 120.093 120.400 -0.100 0.000 2.449 85 D HA 0.165 4.801 4.640 -0.006 0.000 0.250 85 D C 0.245 176.470 176.300 -0.126 0.000 1.050 85 D CA -0.785 53.138 54.000 -0.128 0.000 1.024 85 D CB 0.754 41.485 40.800 -0.115 0.000 1.218 85 D HN 0.434 nan 8.370 nan 0.000 0.566 86 L N 0.168 121.296 121.223 -0.160 0.000 2.141 86 L HA 0.022 4.358 4.340 -0.006 0.000 0.209 86 L C 2.044 178.887 176.870 -0.045 0.000 1.094 86 L CA 1.766 56.523 54.840 -0.139 0.000 0.763 86 L CB -0.815 41.138 42.059 -0.176 0.000 0.908 86 L HN 0.646 nan 8.230 nan 0.000 0.437 87 K N -0.686 119.688 120.400 -0.045 0.000 2.147 87 K HA -0.233 4.083 4.320 -0.006 0.000 0.205 87 K C 2.055 178.661 176.600 0.011 0.000 1.049 87 K CA 1.431 57.716 56.287 -0.002 0.000 0.936 87 K CB 0.056 32.546 32.500 -0.016 0.000 0.722 87 K HN 0.145 nan 8.250 nan 0.000 0.446 88 K N 0.160 120.556 120.400 -0.006 0.000 2.062 88 K HA -0.011 4.306 4.320 -0.006 0.000 0.205 88 K C 1.781 178.396 176.600 0.025 0.000 1.051 88 K CA 0.754 57.045 56.287 0.007 0.000 0.941 88 K CB -0.044 32.454 32.500 -0.005 0.000 0.719 88 K HN 0.019 nan 8.250 nan 0.000 0.440 89 L N 0.397 121.638 121.223 0.030 0.000 2.083 89 L HA -0.108 4.229 4.340 -0.006 0.000 0.209 89 L C 1.829 178.745 176.870 0.077 0.000 1.083 89 L CA 1.459 56.339 54.840 0.067 0.000 0.752 89 L CB -0.412 41.715 42.059 0.112 0.000 0.899 89 L HN 0.127 nan 8.230 nan 0.000 0.433 90 L N -1.202 120.065 121.223 0.073 0.000 2.109 90 L HA -0.149 4.187 4.340 -0.006 0.000 0.207 90 L C 1.960 178.867 176.870 0.063 0.000 1.086 90 L CA 0.720 55.607 54.840 0.078 0.000 0.760 90 L CB -0.549 41.563 42.059 0.089 0.000 0.910 90 L HN 0.196 nan 8.230 nan 0.000 0.437 91 D N -0.302 120.130 120.400 0.055 0.000 2.264 91 D HA -0.112 4.524 4.640 -0.006 0.000 0.208 91 D C 1.916 178.239 176.300 0.039 0.000 0.966 91 D CA 1.330 55.359 54.000 0.048 0.000 0.864 91 D CB 0.200 41.024 40.800 0.041 0.000 0.933 91 D HN 0.323 nan 8.370 nan 0.000 0.499 92 V N -1.064 118.873 119.914 0.039 0.000 3.483 92 V HA 0.212 4.328 4.120 -0.006 0.000 0.301 92 V C 0.809 176.924 176.094 0.034 0.000 1.389 92 V CA -0.534 61.786 62.300 0.033 0.000 1.101 92 V CB -0.929 30.912 31.823 0.031 0.000 0.971 92 V HN 0.210 nan 8.190 nan 0.000 0.434 93 C N 0.283 119.607 119.300 0.040 0.000 2.382 93 C HA 0.760 5.217 4.460 -0.006 0.000 0.363 93 C C -0.042 174.965 174.990 0.029 0.000 1.213 93 C CA -0.404 58.636 59.018 0.037 0.000 2.363 93 C CB 0.794 28.562 27.740 0.048 0.000 2.397 93 C HN 0.624 nan 8.230 nan 0.000 0.573 94 E N 0.390 120.603 120.200 0.022 0.000 2.182 94 E HA 0.496 4.842 4.350 -0.006 0.000 0.258 94 E C 0.518 177.125 176.600 0.011 0.000 0.879 94 E CA 0.167 56.576 56.400 0.015 0.000 0.754 94 E CB 1.280 30.987 29.700 0.011 0.000 1.162 94 E HN 1.453 nan 8.360 nan 0.000 0.419 95 G N 2.875 111.680 108.800 0.009 0.000 2.198 95 G HA2 -0.092 3.864 3.960 -0.006 0.000 0.257 95 G HA3 -0.092 3.864 3.960 -0.006 0.000 0.257 95 G C 0.521 175.425 174.900 0.007 0.000 1.042 95 G CA 0.193 45.294 45.100 0.002 0.000 0.791 95 G HN 1.162 nan 8.290 nan 0.000 0.502 96 G N -1.863 106.949 108.800 0.020 0.000 2.707 96 G HA2 0.163 4.119 3.960 -0.006 0.000 0.686 96 G HA3 0.163 4.119 3.960 -0.006 0.000 0.686 96 G C -0.004 174.919 174.900 0.038 0.000 1.315 96 G CA -0.387 44.733 45.100 0.032 0.000 0.832 96 G HN 1.239 nan 8.290 nan 0.000 0.573 97 L N 0.264 121.520 121.223 0.056 0.000 2.472 97 L HA 0.349 4.686 4.340 -0.006 0.000 0.260 97 L C 1.365 178.244 176.870 0.015 0.000 1.209 97 L CA -0.615 54.252 54.840 0.045 0.000 0.817 97 L CB 0.218 42.316 42.059 0.065 0.000 1.106 97 L HN 0.660 nan 8.230 nan 0.000 0.479 98 E N 0.415 120.609 120.200 -0.010 0.000 2.481 98 E HA -0.057 4.289 4.350 -0.006 0.000 0.263 98 E C 0.796 177.378 176.600 -0.030 0.000 0.992 98 E CA -0.103 56.282 56.400 -0.026 0.000 0.938 98 E CB 0.671 30.343 29.700 -0.046 0.000 0.933 98 E HN 0.561 nan 8.360 nan 0.000 0.453 99 S N 1.863 117.556 115.700 -0.012 0.000 2.359 99 S HA -0.184 4.282 4.470 -0.006 0.000 0.224 99 S C 1.893 176.482 174.600 -0.019 0.000 1.035 99 S CA 1.033 59.240 58.200 0.012 0.000 1.018 99 S CB -0.099 63.111 63.200 0.016 0.000 0.876 99 S HN 0.517 nan 8.310 nan 0.000 0.448 100 V N 1.710 121.588 119.914 -0.060 0.000 2.407 100 V HA -0.193 3.924 4.120 -0.006 0.000 0.248 100 V C 2.174 178.175 176.094 -0.155 0.000 1.055 100 V CA 2.390 64.634 62.300 -0.094 0.000 1.049 100 V CB -1.029 30.743 31.823 -0.085 0.000 0.662 100 V HN 0.553 nan 8.190 nan 0.000 0.455 101 T N 0.367 114.792 114.554 -0.215 0.000 2.812 101 T HA -0.021 4.325 4.350 -0.006 0.000 0.264 101 T C 1.997 176.360 174.700 -0.562 0.000 1.042 101 T CA 1.419 63.243 62.100 -0.460 0.000 1.140 101 T CB -0.467 68.131 68.868 -0.450 0.000 0.870 101 T HN 0.654 nan 8.240 nan 0.000 0.445 102 A N 1.639 124.326 122.820 -0.221 0.000 1.933 102 A HA -0.088 4.229 4.320 -0.006 0.000 0.218 102 A C 2.227 179.849 177.584 0.064 0.000 1.175 102 A CA 1.767 53.798 52.037 -0.010 0.000 0.628 102 A CB -0.495 18.589 19.000 0.140 0.000 0.814 102 A HN 0.450 nan 8.150 nan 0.000 0.444 103 K N -0.312 120.119 120.400 0.051 0.000 2.057 103 K HA -0.138 4.178 4.320 -0.006 0.000 0.207 103 K C 2.381 179.042 176.600 0.102 0.000 1.049 103 K CA 1.544 57.884 56.287 0.089 0.000 0.931 103 K CB -0.223 32.211 32.500 -0.111 0.000 0.714 103 K HN 0.441 nan 8.250 nan 0.000 0.440 104 S N 0.025 115.702 115.700 -0.037 0.000 2.356 104 S HA -0.128 4.338 4.470 -0.006 0.000 0.223 104 S C 1.819 176.491 174.600 0.118 0.000 1.032 104 S CA 1.154 59.340 58.200 -0.023 0.000 1.005 104 S CB -0.465 62.655 63.200 -0.133 0.000 0.867 104 S HN 0.432 nan 8.310 nan 0.000 0.449 105 F N 0.540 120.500 119.950 0.018 0.000 2.134 105 F HA -0.080 4.445 4.527 -0.004 0.000 0.299 105 F C 2.293 178.086 175.800 -0.013 0.000 1.097 105 F CA 0.603 58.602 58.000 -0.002 0.000 1.264 105 F CB -0.276 38.729 39.000 0.008 0.000 1.001 105 F HN 0.289 nan 8.300 nan 0.000 0.479 106 L N 0.278 121.619 121.223 0.198 0.000 2.046 106 L HA -0.193 4.144 4.340 -0.006 0.000 0.208 106 L C 2.152 179.058 176.870 0.060 0.000 1.077 106 L CA 1.345 56.235 54.840 0.083 0.000 0.747 106 L CB -0.758 41.268 42.059 -0.056 0.000 0.896 106 L HN 0.100 nan 8.230 nan 0.000 0.432 107 L N -0.695 120.549 121.223 0.035 0.000 2.046 107 L HA -0.237 4.099 4.340 -0.006 0.000 0.208 107 L C 2.440 179.202 176.870 -0.180 0.000 1.077 107 L CA 1.824 56.466 54.840 -0.331 0.000 0.747 107 L CB -0.613 41.221 42.059 -0.374 0.000 0.896 107 L HN 0.424 nan 8.230 nan 0.000 0.432 108 Q N -1.114 118.660 119.800 -0.044 0.000 2.123 108 Q HA -0.179 4.157 4.340 -0.006 0.000 0.199 108 Q C 2.190 178.182 176.000 -0.013 0.000 0.966 108 Q CA 1.496 57.293 55.803 -0.010 0.000 0.845 108 Q CB -0.350 28.412 28.738 0.039 0.000 0.907 108 Q HN 0.482 nan 8.270 nan 0.000 0.439 109 L N 0.783 121.994 121.223 -0.021 0.000 2.017 109 L HA -0.162 4.175 4.340 -0.006 0.000 0.208 109 L C 1.943 178.772 176.870 -0.068 0.000 1.073 109 L CA 1.628 56.438 54.840 -0.050 0.000 0.745 109 L CB -0.491 41.538 42.059 -0.051 0.000 0.894 109 L HN 0.189 nan 8.230 nan 0.000 0.432 110 L N -0.334 120.845 121.223 -0.074 0.000 2.083 110 L HA -0.225 4.111 4.340 -0.006 0.000 0.209 110 L C 2.437 179.247 176.870 -0.100 0.000 1.083 110 L CA 1.241 56.028 54.840 -0.088 0.000 0.752 110 L CB -0.705 41.296 42.059 -0.096 0.000 0.899 110 L HN 0.432 nan 8.230 nan 0.000 0.433 111 N N 0.089 118.739 118.700 -0.084 0.000 2.142 111 N HA -0.124 4.613 4.740 -0.006 0.000 0.186 111 N C 1.810 177.260 175.510 -0.100 0.000 1.023 111 N CA 1.544 54.570 53.050 -0.040 0.000 0.852 111 N CB -0.269 38.253 38.487 0.060 0.000 0.998 111 N HN 0.358 nan 8.380 nan 0.000 0.424 112 G N 1.301 110.079 108.800 -0.036 0.000 2.418 112 G HA2 -0.169 3.788 3.960 -0.006 0.000 0.217 112 G HA3 -0.169 3.788 3.960 -0.006 0.000 0.217 112 G C 1.708 176.556 174.900 -0.086 0.000 1.158 112 G CA 0.414 45.482 45.100 -0.053 0.000 0.771 112 G HN 0.259 nan 8.290 nan 0.000 0.545 113 I N 1.228 121.717 120.570 -0.135 0.000 2.286 113 I HA -0.076 4.091 4.170 -0.006 0.000 0.245 113 I C 3.263 179.129 176.117 -0.419 0.000 1.104 113 I CA 0.777 61.913 61.300 -0.275 0.000 1.397 113 I CB -0.158 37.667 38.000 -0.292 0.000 1.072 113 I HN 0.231 nan 8.210 nan 0.000 0.417 114 A N 0.367 123.041 122.820 -0.242 0.000 1.908 114 A HA -0.302 4.014 4.320 -0.006 0.000 0.218 114 A C 2.303 179.838 177.584 -0.081 0.000 1.181 114 A CA 1.742 53.697 52.037 -0.138 0.000 0.627 114 A CB -1.078 17.884 19.000 -0.063 0.000 0.818 114 A HN 0.533 nan 8.150 nan 0.000 0.445 115 Y N 0.171 120.323 120.300 -0.247 0.000 2.145 115 Y HA -0.293 4.253 4.550 -0.006 0.000 0.286 115 Y C 2.631 178.478 175.900 -0.089 0.000 1.145 115 Y CA 1.595 59.555 58.100 -0.233 0.000 1.148 115 Y CB -0.828 37.308 38.460 -0.539 0.000 0.981 115 Y HN 0.387 nan 8.280 nan 0.000 0.507 116 C N 0.271 119.559 119.300 -0.021 0.000 2.398 116 C HA -0.263 4.194 4.460 -0.006 0.000 0.276 116 C C 2.572 177.624 174.990 0.104 0.000 1.222 116 C CA 1.870 60.919 59.018 0.052 0.000 1.746 116 C CB -1.660 26.195 27.740 0.191 0.000 2.039 116 C HN 0.670 nan 8.230 nan 0.000 0.470 117 H N -0.271 118.803 119.070 0.006 0.000 2.387 117 H HA -0.137 4.415 4.556 -0.006 0.000 0.299 117 H C 1.739 177.065 175.328 -0.002 0.000 1.090 117 H CA 1.155 57.221 56.048 0.030 0.000 1.332 117 H CB -0.098 29.684 29.762 0.033 0.000 1.386 117 H HN 0.457 nan 8.280 nan 0.000 0.516 118 D N 0.321 120.746 120.400 0.042 0.000 2.178 118 D HA -0.080 4.556 4.640 -0.006 0.000 0.202 118 D C 1.564 177.798 176.300 -0.109 0.000 0.974 118 D CA 0.787 54.761 54.000 -0.044 0.000 0.841 118 D CB 0.079 40.816 40.800 -0.105 0.000 0.953 118 D HN 0.162 nan 8.370 nan 0.000 0.478 119 R N 0.472 120.855 120.500 -0.196 0.000 2.426 119 R HA 0.225 4.561 4.340 -0.006 0.000 0.263 119 R C 0.051 176.331 176.300 -0.033 0.000 0.961 119 R CA -0.255 55.733 56.100 -0.188 0.000 1.086 119 R CB -0.194 29.893 30.300 -0.354 0.000 1.186 119 R HN 0.197 nan 8.270 nan 0.000 0.537 120 R N -0.641 119.898 120.500 0.065 0.000 3.423 120 R HA -0.113 4.223 4.340 -0.006 0.000 0.271 120 R C -0.822 175.633 176.300 0.258 0.000 1.093 120 R CA 0.494 56.706 56.100 0.187 0.000 0.730 120 R CB -2.401 27.978 30.300 0.131 0.000 1.190 120 R HN -0.080 nan 8.270 nan 0.000 0.437 121 V N 1.951 122.013 119.914 0.246 0.000 2.444 121 V HA 0.421 4.538 4.120 -0.006 0.000 0.294 121 V C 0.402 176.683 176.094 0.313 0.000 1.022 121 V CA -0.694 61.770 62.300 0.275 0.000 0.850 121 V CB 1.996 33.965 31.823 0.243 0.000 0.992 121 V HN 0.165 nan 8.190 nan 0.000 0.426 122 L N 3.882 125.239 121.223 0.224 0.000 2.275 122 L HA 0.478 4.814 4.340 -0.006 0.000 0.288 122 L C 1.216 178.205 176.870 0.199 0.000 1.046 122 L CA -0.571 54.354 54.840 0.141 0.000 0.805 122 L CB 1.052 43.040 42.059 -0.118 0.000 1.193 122 L HN 0.743 nan 8.230 nan 0.000 0.426 123 H N 3.856 123.005 119.070 0.131 0.000 2.307 123 H HA -0.053 4.500 4.556 -0.006 0.000 0.303 123 H C 0.982 176.320 175.328 0.017 0.000 1.073 123 H CA 2.033 58.083 56.048 0.003 0.000 1.338 123 H CB 0.307 29.983 29.762 -0.142 0.000 1.389 123 H HN 0.636 nan 8.280 nan 0.000 0.503 124 R N -1.607 119.005 120.500 0.187 0.000 3.922 124 R HA -0.195 4.142 4.340 -0.006 0.000 0.447 124 R C -0.349 176.111 176.300 0.266 0.000 1.035 124 R CA 1.229 57.437 56.100 0.179 0.000 1.289 124 R CB -1.836 28.538 30.300 0.125 0.000 1.906 124 R HN 0.441 nan 8.270 nan 0.000 0.540 125 D N 0.208 120.780 120.400 0.285 0.000 2.837 125 D HA 0.252 4.888 4.640 -0.006 0.000 0.340 125 D C -0.535 175.904 176.300 0.232 0.000 1.451 125 D CA -0.247 53.886 54.000 0.221 0.000 0.798 125 D CB 0.402 41.236 40.800 0.057 0.000 1.169 125 D HN 0.109 nan 8.370 nan 0.000 0.449 126 L N 1.577 122.905 121.223 0.175 0.000 2.490 126 L HA 0.234 4.570 4.340 -0.006 0.000 0.274 126 L C 0.494 177.197 176.870 -0.278 0.000 1.201 126 L CA 0.632 55.373 54.840 -0.165 0.000 0.869 126 L CB 0.302 42.230 42.059 -0.218 0.000 1.123 126 L HN 0.101 nan 8.230 nan 0.000 0.484 127 K N 1.671 121.830 120.400 -0.402 0.000 2.642 127 K HA 0.361 4.677 4.320 -0.006 0.000 0.290 127 K C -2.739 173.625 176.600 -0.393 0.000 1.006 127 K CA -1.478 54.408 56.287 -0.669 0.000 0.869 127 K CB 0.825 33.041 32.500 -0.472 0.000 1.499 127 K HN -0.101 nan 8.250 nan 0.000 0.403 128 P HA -0.205 nan 4.420 nan 0.000 0.217 128 P C 0.921 178.133 177.300 -0.146 0.000 1.148 128 P CA 1.265 64.267 63.100 -0.164 0.000 0.828 128 P CB 0.177 31.851 31.700 -0.045 0.000 0.783 129 Q N -1.068 118.651 119.800 -0.136 0.000 2.291 129 Q HA -0.109 4.228 4.340 -0.006 0.000 0.206 129 Q C 1.201 177.119 176.000 -0.137 0.000 0.976 129 Q CA 1.065 56.794 55.803 -0.122 0.000 0.875 129 Q CB -0.484 28.186 28.738 -0.114 0.000 0.927 129 Q HN 0.505 nan 8.270 nan 0.000 0.450 130 N N -0.649 117.955 118.700 -0.160 0.000 2.236 130 N HA 0.147 4.883 4.740 -0.006 0.000 0.196 130 N C -0.589 174.805 175.510 -0.193 0.000 1.114 130 N CA -0.203 52.751 53.050 -0.160 0.000 0.859 130 N CB 0.633 39.034 38.487 -0.143 0.000 0.982 130 N HN 0.020 nan 8.380 nan 0.000 0.493 131 L N 2.298 123.398 121.223 -0.204 0.000 2.276 131 L HA 0.403 4.740 4.340 -0.006 0.000 0.286 131 L C -0.861 175.877 176.870 -0.220 0.000 1.024 131 L CA -0.616 54.092 54.840 -0.219 0.000 0.826 131 L CB 1.202 43.115 42.059 -0.243 0.000 1.211 131 L HN -0.070 nan 8.230 nan 0.000 0.422 132 L N 4.793 125.896 121.223 -0.200 0.000 2.334 132 L HA 0.588 4.925 4.340 -0.006 0.000 0.275 132 L C -0.184 176.553 176.870 -0.222 0.000 1.036 132 L CA -0.399 54.325 54.840 -0.193 0.000 0.807 132 L CB 1.853 43.817 42.059 -0.159 0.000 1.231 132 L HN 0.488 nan 8.230 nan 0.000 0.438 133 I N 2.566 123.006 120.570 -0.216 0.000 2.512 133 I HA 0.259 4.426 4.170 -0.006 0.000 0.287 133 I C 0.010 176.052 176.117 -0.125 0.000 1.069 133 I CA -0.529 60.646 61.300 -0.208 0.000 1.056 133 I CB 1.837 39.653 38.000 -0.306 0.000 1.229 133 I HN 0.654 nan 8.210 nan 0.000 0.429 134 N N 5.337 123.985 118.700 -0.087 0.000 2.431 134 N HA 0.292 5.028 4.740 -0.006 0.000 0.289 134 N C 0.784 176.283 175.510 -0.018 0.000 1.277 134 N CA -0.418 52.593 53.050 -0.066 0.000 0.972 134 N CB 0.588 39.039 38.487 -0.059 0.000 1.143 134 N HN 0.477 nan 8.380 nan 0.000 0.578 135 R N -1.151 119.344 120.500 -0.008 0.000 2.193 135 R HA 0.016 4.352 4.340 -0.006 0.000 0.213 135 R C 0.284 176.598 176.300 0.023 0.000 1.055 135 R CA 0.838 56.946 56.100 0.013 0.000 0.995 135 R CB 0.035 30.342 30.300 0.012 0.000 0.893 135 R HN 0.594 nan 8.270 nan 0.000 0.459 136 E N -0.969 119.242 120.200 0.018 0.000 2.502 136 E HA 0.106 4.452 4.350 -0.006 0.000 0.194 136 E C 0.711 177.339 176.600 0.046 0.000 1.062 136 E CA 0.634 57.047 56.400 0.022 0.000 0.867 136 E CB 0.586 30.291 29.700 0.008 0.000 0.888 136 E HN 0.487 nan 8.360 nan 0.000 0.510 137 G N 1.047 109.895 108.800 0.080 0.000 2.143 137 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.248 137 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.248 137 G C -0.289 174.725 174.900 0.190 0.000 0.991 137 G CA 0.030 45.238 45.100 0.180 0.000 0.689 137 G HN 0.336 nan 8.290 nan 0.000 0.522 138 E N -0.501 119.743 120.200 0.073 0.000 2.283 138 E HA 0.578 4.924 4.350 -0.006 0.000 0.278 138 E C 0.158 176.741 176.600 -0.030 0.000 1.027 138 E CA -0.545 55.872 56.400 0.028 0.000 0.843 138 E CB 1.917 31.610 29.700 -0.011 0.000 1.062 138 E HN 0.353 nan 8.360 nan 0.000 0.401 139 L N 2.868 124.064 121.223 -0.044 0.000 2.317 139 L HA 0.453 4.789 4.340 -0.006 0.000 0.281 139 L C -1.056 175.760 176.870 -0.090 0.000 1.024 139 L CA -0.496 54.261 54.840 -0.140 0.000 0.810 139 L CB 0.686 42.644 42.059 -0.167 0.000 1.240 139 L HN 0.433 nan 8.230 nan 0.000 0.427 140 K N 5.875 126.212 120.400 -0.106 0.000 2.468 140 K HA 0.500 4.816 4.320 -0.006 0.000 0.252 140 K C -1.291 175.276 176.600 -0.055 0.000 0.932 140 K CA -0.633 55.624 56.287 -0.051 0.000 0.794 140 K CB 2.609 35.086 32.500 -0.039 0.000 1.241 140 K HN 0.511 nan 8.250 nan 0.000 0.428 141 I N 2.543 123.116 120.570 0.005 0.000 2.395 141 I HA 0.304 4.471 4.170 -0.006 0.000 0.289 141 I C 0.251 176.443 176.117 0.124 0.000 1.023 141 I CA -0.031 61.253 61.300 -0.027 0.000 1.350 141 I CB 1.325 39.300 38.000 -0.042 0.000 1.409 141 I HN 0.698 nan 8.210 nan 0.000 0.507 142 A N 4.002 126.829 122.820 0.012 0.000 2.464 142 A HA 0.595 4.911 4.320 -0.006 0.000 0.268 142 A C -0.426 177.187 177.584 0.048 0.000 1.244 142 A CA -0.447 51.649 52.037 0.098 0.000 0.871 142 A CB 0.806 19.759 19.000 -0.078 0.000 1.400 142 A HN 0.702 nan 8.150 nan 0.000 0.455 143 D N -1.701 118.740 120.400 0.068 0.000 3.508 143 D HA -0.145 4.492 4.640 -0.006 0.000 0.232 143 D C -0.767 175.455 176.300 -0.130 0.000 1.131 143 D CA 0.653 54.662 54.000 0.015 0.000 1.040 143 D CB -1.114 39.660 40.800 -0.043 0.000 0.879 143 D HN 0.400 nan 8.370 nan 0.000 0.407 144 F N 0.124 120.065 119.950 -0.015 0.000 2.668 144 F HA 0.335 4.858 4.527 -0.006 0.000 0.297 144 F C 2.254 178.024 175.800 -0.051 0.000 1.124 144 F CA 0.174 58.118 58.000 -0.093 0.000 1.353 144 F CB 0.486 39.507 39.000 0.034 0.000 0.992 144 F HN 0.346 nan 8.300 nan 0.000 0.524 145 G N 0.235 109.087 108.800 0.086 0.000 2.442 145 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.219 145 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.219 145 G C 1.458 176.404 174.900 0.077 0.000 1.141 145 G CA 0.656 45.817 45.100 0.101 0.000 0.763 145 G HN 0.404 nan 8.290 nan 0.000 0.554 146 L N 0.658 121.886 121.223 0.008 0.000 2.628 146 L HA 0.402 4.738 4.340 -0.006 0.000 0.229 146 L C 1.611 178.510 176.870 0.049 0.000 1.137 146 L CA -0.533 54.336 54.840 0.047 0.000 0.909 146 L CB 0.035 42.123 42.059 0.049 0.000 1.137 146 L HN 0.232 nan 8.230 nan 0.000 0.470 147 A N 0.721 123.554 122.820 0.021 0.000 2.346 147 A HA 0.382 4.699 4.320 -0.006 0.000 0.252 147 A C 0.213 177.870 177.584 0.123 0.000 1.089 147 A CA -0.015 52.067 52.037 0.074 0.000 0.797 147 A CB 0.445 19.568 19.000 0.206 0.000 1.047 147 A HN 0.271 nan 8.150 nan 0.000 0.494 148 R N -0.035 120.550 120.500 0.141 0.000 2.561 148 R HA 0.578 4.914 4.340 -0.006 0.000 0.297 148 R C -1.360 175.080 176.300 0.234 0.000 0.969 148 R CA -0.257 55.942 56.100 0.166 0.000 0.879 148 R CB 1.874 32.264 30.300 0.150 0.000 1.178 148 R HN 0.901 nan 8.270 nan 0.000 0.445 149 A N 3.925 126.872 122.820 0.212 0.000 2.363 149 A HA 0.426 4.742 4.320 -0.006 0.000 0.296 149 A C -0.648 177.087 177.584 0.252 0.000 1.237 149 A CA -0.410 51.762 52.037 0.226 0.000 0.773 149 A CB 0.260 19.362 19.000 0.169 0.000 1.153 149 A HN 0.817 nan 8.150 nan 0.000 0.473 150 F N 2.258 122.225 119.950 0.028 0.000 2.983 150 F HA -0.224 4.299 4.527 -0.006 0.000 0.288 150 F C 1.343 177.078 175.800 -0.108 0.000 0.980 150 F CA 1.454 59.397 58.000 -0.095 0.000 0.965 150 F CB -0.870 38.094 39.000 -0.060 0.000 0.967 150 F HN 2.154 nan 8.300 nan 0.000 0.800 151 G N 0.397 109.073 108.800 -0.207 0.000 2.302 151 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.263 151 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.263 151 G C 0.219 175.089 174.900 -0.051 0.000 0.995 151 G CA 0.252 45.242 45.100 -0.184 0.000 0.622 151 G HN 0.807 nan 8.290 nan 0.000 0.538 152 I N 2.869 123.433 120.570 -0.011 0.000 2.312 152 I HA 0.369 4.535 4.170 -0.006 0.000 0.291 152 I C -1.919 174.237 176.117 0.065 0.000 1.031 152 I CA -3.557 57.755 61.300 0.020 0.000 1.293 152 I CB 0.546 38.566 38.000 0.033 0.000 1.403 152 I HN -0.041 nan 8.210 nan 0.000 0.484 153 P HA 0.211 nan 4.420 nan 0.000 0.285 153 P C 0.914 178.254 177.300 0.067 0.000 1.259 153 P CA -0.294 62.852 63.100 0.075 0.000 0.794 153 P CB 2.061 33.804 31.700 0.072 0.000 0.940 154 V N 3.593 123.554 119.914 0.079 0.000 2.261 154 V HA -0.122 3.994 4.120 -0.006 0.000 0.246 154 V C 1.408 177.526 176.094 0.040 0.000 1.047 154 V CA 1.727 64.066 62.300 0.064 0.000 1.015 154 V CB -0.706 31.167 31.823 0.084 0.000 0.642 154 V HN 0.615 nan 8.190 nan 0.000 0.446 155 R N -0.953 119.581 120.500 0.056 0.000 2.855 155 R HA 0.422 4.759 4.340 -0.006 0.000 0.266 155 R C -0.557 175.793 176.300 0.083 0.000 1.034 155 R CA -0.979 55.146 56.100 0.042 0.000 0.944 155 R CB 1.628 31.945 30.300 0.029 0.000 1.219 155 R HN 0.017 nan 8.270 nan 0.000 0.474 156 K N 1.644 122.088 120.400 0.074 0.000 2.298 156 K HA 0.056 4.372 4.320 -0.006 0.000 0.280 156 K C -1.030 175.657 176.600 0.146 0.000 1.032 156 K CA 0.059 56.409 56.287 0.106 0.000 0.958 156 K CB 0.522 33.068 32.500 0.076 0.000 0.978 156 K HN 0.498 nan 8.250 nan 0.000 0.472 157 Y N 3.413 123.740 120.300 0.044 0.000 2.436 157 Y HA 0.070 4.616 4.550 -0.006 0.000 0.343 157 Y C -0.169 175.763 175.900 0.054 0.000 1.008 157 Y CA 0.606 58.734 58.100 0.047 0.000 1.241 157 Y CB 0.379 38.864 38.460 0.041 0.000 1.153 157 Y HN 0.599 nan 8.280 nan 0.000 0.521 158 T N 2.537 116.969 114.554 -0.202 0.000 2.696 158 T HA 0.119 4.465 4.350 -0.006 0.000 0.291 158 T C 0.541 175.151 174.700 -0.150 0.000 1.095 158 T CA -0.592 61.457 62.100 -0.085 0.000 1.026 158 T CB 1.066 69.939 68.868 0.009 0.000 1.390 158 T HN 0.704 nan 8.240 nan 0.000 0.513 159 H N 0.153 119.155 119.070 -0.112 0.000 2.547 159 H HA 0.210 4.762 4.556 -0.006 0.000 0.272 159 H C 1.055 176.332 175.328 -0.086 0.000 0.971 159 H CA 1.099 57.088 56.048 -0.098 0.000 1.245 159 H CB 0.194 29.926 29.762 -0.049 0.000 1.440 159 H HN 0.763 nan 8.280 nan 0.000 0.540 160 E N 1.041 120.866 120.200 -0.625 0.000 2.208 160 E HA -0.011 4.336 4.350 -0.006 0.000 0.193 160 E C 1.286 177.620 176.600 -0.443 0.000 0.988 160 E CA 1.124 57.075 56.400 -0.748 0.000 0.828 160 E CB 0.415 29.988 29.700 -0.211 0.000 0.763 160 E HN 0.291 nan 8.360 nan 0.000 0.478 161 V N 0.946 120.670 119.914 -0.315 0.000 3.346 161 V HA 0.126 4.242 4.120 -0.006 0.000 0.309 161 V C 0.108 176.044 176.094 -0.264 0.000 1.457 161 V CA -0.231 61.906 62.300 -0.271 0.000 1.069 161 V CB 0.679 32.341 31.823 -0.267 0.000 0.944 161 V HN -0.040 nan 8.190 nan 0.000 0.449 162 V N -1.541 118.221 119.914 -0.255 0.000 2.960 162 V HA 0.529 4.645 4.120 -0.006 0.000 0.315 162 V C 0.215 176.202 176.094 -0.179 0.000 1.087 162 V CA -0.575 61.600 62.300 -0.209 0.000 0.982 162 V CB 1.697 33.386 31.823 -0.224 0.000 1.039 162 V HN 0.178 nan 8.190 nan 0.000 0.437 163 T N 2.590 117.054 114.554 -0.149 0.000 2.869 163 T HA 0.443 4.789 4.350 -0.006 0.000 0.295 163 T C 0.959 175.635 174.700 -0.040 0.000 0.987 163 T CA -0.047 61.954 62.100 -0.165 0.000 1.109 163 T CB 0.699 69.480 68.868 -0.145 0.000 0.932 163 T HN 0.522 nan 8.240 nan 0.000 0.518 164 L N 1.329 122.546 121.223 -0.010 0.000 2.590 164 L HA 0.167 4.503 4.340 -0.006 0.000 0.227 164 L C 1.635 178.668 176.870 0.273 0.000 1.099 164 L CA -0.025 54.899 54.840 0.141 0.000 0.872 164 L CB -0.010 42.140 42.059 0.151 0.000 1.088 164 L HN 0.679 nan 8.230 nan 0.000 0.479 165 W N -0.253 121.021 121.300 -0.044 0.000 2.421 165 W HA -0.121 4.536 4.660 -0.005 0.000 0.270 165 W C 1.367 177.676 176.519 -0.349 0.000 1.233 165 W CA 0.394 57.581 57.345 -0.262 0.000 1.226 165 W CB -0.873 28.264 29.460 -0.538 0.000 1.121 165 W HN 0.209 nan 8.180 nan 0.000 0.579 166 Y N -1.047 119.515 120.300 0.437 0.000 2.612 166 Y HA 0.311 4.857 4.550 -0.007 0.000 0.250 166 Y C 1.059 177.243 175.900 0.473 0.000 1.175 166 Y CA -0.662 57.696 58.100 0.430 0.000 1.205 166 Y CB -0.172 38.463 38.460 0.292 0.000 1.201 166 Y HN -0.401 nan 8.280 nan 0.000 0.532 167 R N 1.450 122.208 120.500 0.429 0.000 2.357 167 R HA 0.581 4.917 4.340 -0.006 0.000 0.296 167 R C 0.144 176.426 176.300 -0.030 0.000 1.052 167 R CA -0.364 55.889 56.100 0.255 0.000 0.988 167 R CB 0.910 31.316 30.300 0.176 0.000 1.025 167 R HN 0.208 nan 8.270 nan 0.000 0.469 168 A N 5.081 127.738 122.820 -0.271 0.000 2.386 168 A HA 0.235 4.551 4.320 -0.006 0.000 0.248 168 A C -1.478 175.740 177.584 -0.610 0.000 1.082 168 A CA -1.294 50.172 52.037 -0.952 0.000 0.789 168 A CB 0.189 18.869 19.000 -0.533 0.000 1.025 168 A HN 0.556 nan 8.150 nan 0.000 0.490 169 P HA -0.178 nan 4.420 nan 0.000 0.217 169 P C 0.698 178.014 177.300 0.026 0.000 1.151 169 P CA 1.545 64.476 63.100 -0.282 0.000 0.828 169 P CB -0.109 31.501 31.700 -0.150 0.000 0.788 170 D N 0.464 120.946 120.400 0.135 0.000 2.123 170 D HA -0.125 4.512 4.640 -0.006 0.000 0.196 170 D C 1.930 178.293 176.300 0.105 0.000 0.992 170 D CA 1.128 55.291 54.000 0.273 0.000 0.833 170 D CB -1.256 39.712 40.800 0.280 0.000 0.954 170 D HN 0.068 nan 8.370 nan 0.000 0.455 171 V N 1.077 120.999 119.914 0.014 0.000 2.358 171 V HA -0.198 3.918 4.120 -0.006 0.000 0.246 171 V C 2.861 178.998 176.094 0.071 0.000 1.047 171 V CA 1.122 63.442 62.300 0.032 0.000 1.035 171 V CB -0.585 31.251 31.823 0.021 0.000 0.658 171 V HN 0.153 nan 8.190 nan 0.000 0.452 172 L N -1.041 120.200 121.223 0.028 0.000 2.191 172 L HA -0.143 4.194 4.340 -0.006 0.000 0.212 172 L C 2.260 179.153 176.870 0.039 0.000 1.103 172 L CA 1.496 56.348 54.840 0.019 0.000 0.769 172 L CB -0.372 41.648 42.059 -0.064 0.000 0.908 172 L HN 0.307 nan 8.230 nan 0.000 0.438 173 M N -1.033 118.606 119.600 0.066 0.000 2.563 173 M HA 0.154 4.630 4.480 -0.006 0.000 0.231 173 M C 1.142 177.497 176.300 0.091 0.000 1.136 173 M CA 0.708 56.070 55.300 0.104 0.000 1.026 173 M CB 0.415 33.105 32.600 0.150 0.000 1.597 173 M HN 0.413 nan 8.290 nan 0.000 0.495 174 G N 0.096 108.944 108.800 0.080 0.000 2.168 174 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.197 174 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.197 174 G C 0.194 175.133 174.900 0.065 0.000 0.997 174 G CA 0.131 45.274 45.100 0.071 0.000 0.658 174 G HN 0.423 nan 8.290 nan 0.000 0.513 175 S N -0.180 115.561 115.700 0.068 0.000 2.537 175 S HA 0.431 4.897 4.470 -0.006 0.000 0.286 175 S C 1.253 175.868 174.600 0.024 0.000 1.299 175 S CA 0.840 59.072 58.200 0.054 0.000 1.067 175 S CB 0.756 63.996 63.200 0.068 0.000 0.864 175 S HN 0.404 nan 8.310 nan 0.000 0.494 176 K N 2.477 122.888 120.400 0.019 0.000 2.374 176 K HA 0.210 4.526 4.320 -0.006 0.000 0.202 176 K C 0.093 176.690 176.600 -0.006 0.000 1.040 176 K CA -0.052 56.237 56.287 0.004 0.000 1.085 176 K CB 0.415 32.929 32.500 0.023 0.000 0.873 176 K HN 0.513 nan 8.250 nan 0.000 0.539 177 K N 0.802 121.204 120.400 0.004 0.000 2.414 177 K HA -0.057 4.260 4.320 -0.006 0.000 0.272 177 K C -0.414 176.198 176.600 0.019 0.000 0.993 177 K CA -0.154 56.148 56.287 0.026 0.000 0.964 177 K CB 0.262 32.782 32.500 0.033 0.000 0.925 177 K HN 0.003 nan 8.250 nan 0.000 0.487 178 Y N 1.531 121.798 120.300 -0.055 0.000 2.569 178 Y HA -0.014 4.532 4.550 -0.006 0.000 0.332 178 Y C -0.169 175.695 175.900 -0.061 0.000 1.120 178 Y CA 0.774 58.836 58.100 -0.063 0.000 1.416 178 Y CB 0.572 38.999 38.460 -0.056 0.000 1.210 178 Y HN 0.445 nan 8.280 nan 0.000 0.528 179 S N 3.797 119.205 115.700 -0.488 0.000 2.603 179 S HA 0.155 4.622 4.470 -0.006 0.000 0.274 179 S C 0.532 174.850 174.600 -0.471 0.000 1.168 179 S CA -0.177 57.822 58.200 -0.335 0.000 0.963 179 S CB 0.750 63.855 63.200 -0.159 0.000 1.078 179 S HN 0.879 nan 8.310 nan 0.000 0.477 180 T N 0.746 115.031 114.554 -0.448 0.000 2.962 180 T HA -0.112 4.234 4.350 -0.006 0.000 0.270 180 T C 2.050 176.597 174.700 -0.256 0.000 1.088 180 T CA 1.809 63.550 62.100 -0.597 0.000 1.127 180 T CB -1.072 67.386 68.868 -0.683 0.000 0.883 180 T HN 0.810 nan 8.240 nan 0.000 0.493 181 T N 0.642 115.122 114.554 -0.123 0.000 2.849 181 T HA -0.041 4.305 4.350 -0.006 0.000 0.270 181 T C 1.847 176.583 174.700 0.060 0.000 1.066 181 T CA 0.880 62.979 62.100 -0.000 0.000 1.130 181 T CB -0.870 67.991 68.868 -0.012 0.000 0.864 181 T HN 0.489 nan 8.240 nan 0.000 0.481 182 I N 1.261 121.828 120.570 -0.005 0.000 2.208 182 I HA -0.204 3.962 4.170 -0.006 0.000 0.245 182 I C 1.730 177.952 176.117 0.175 0.000 1.097 182 I CA 1.932 63.263 61.300 0.051 0.000 1.363 182 I CB -0.150 37.814 38.000 -0.059 0.000 1.051 182 I HN 0.138 nan 8.210 nan 0.000 0.413 183 D N 0.514 121.018 120.400 0.173 0.000 2.194 183 D HA -0.083 4.553 4.640 -0.006 0.000 0.204 183 D C 2.184 178.620 176.300 0.227 0.000 0.964 183 D CA 0.836 54.974 54.000 0.231 0.000 0.846 183 D CB 0.038 41.031 40.800 0.322 0.000 0.962 183 D HN 0.310 nan 8.370 nan 0.000 0.490 184 I N 0.523 121.236 120.570 0.238 0.000 2.315 184 I HA -0.200 3.967 4.170 -0.006 0.000 0.248 184 I C 2.345 178.595 176.117 0.221 0.000 1.117 184 I CA 0.634 62.054 61.300 0.200 0.000 1.404 184 I CB -1.140 36.968 38.000 0.181 0.000 1.071 184 I HN 0.265 nan 8.210 nan 0.000 0.419 185 W N 2.159 123.530 121.300 0.118 0.000 2.335 185 W HA -0.245 4.413 4.660 -0.004 0.000 0.311 185 W C 2.507 179.151 176.519 0.209 0.000 1.213 185 W CA 1.947 59.382 57.345 0.150 0.000 1.274 185 W CB -0.348 29.187 29.460 0.125 0.000 1.148 185 W HN 0.102 nan 8.180 nan 0.000 0.498 186 S N 0.817 116.756 115.700 0.398 0.000 2.383 186 S HA -0.201 4.265 4.470 -0.006 0.000 0.229 186 S C 1.817 176.518 174.600 0.168 0.000 1.030 186 S CA 1.749 60.148 58.200 0.331 0.000 1.002 186 S CB -0.761 62.612 63.200 0.288 0.000 0.829 186 S HN 0.153 nan 8.310 nan 0.000 0.467 187 V N 1.614 121.594 119.914 0.110 0.000 2.427 187 V HA -0.124 3.993 4.120 -0.006 0.000 0.248 187 V C 2.621 178.773 176.094 0.096 0.000 1.051 187 V CA 1.845 64.186 62.300 0.069 0.000 1.048 187 V CB -1.504 30.347 31.823 0.047 0.000 0.666 187 V HN 0.584 nan 8.190 nan 0.000 0.456 188 G N -1.064 107.762 108.800 0.044 0.000 2.421 188 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.216 188 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.216 188 G C 1.744 176.648 174.900 0.008 0.000 1.171 188 G CA 1.340 46.449 45.100 0.015 0.000 0.775 188 G HN 0.533 nan 8.290 nan 0.000 0.543 189 C N 0.324 119.608 119.300 -0.026 0.000 2.429 189 C HA 0.044 4.500 4.460 -0.006 0.000 0.277 189 C C 2.849 177.980 174.990 0.234 0.000 1.262 189 C CA 0.506 59.582 59.018 0.097 0.000 1.733 189 C CB -0.963 26.957 27.740 0.300 0.000 2.010 189 C HN 0.472 nan 8.230 nan 0.000 0.483 190 I N -0.200 120.525 120.570 0.258 0.000 2.315 190 I HA -0.189 3.978 4.170 -0.006 0.000 0.248 190 I C 2.367 178.624 176.117 0.233 0.000 1.117 190 I CA 1.498 62.922 61.300 0.207 0.000 1.404 190 I CB -0.529 37.505 38.000 0.056 0.000 1.071 190 I HN 0.365 nan 8.210 nan 0.000 0.419 191 F N 1.772 121.737 119.950 0.025 0.000 2.069 191 F HA -0.327 4.196 4.527 -0.007 0.000 0.298 191 F C 2.647 178.439 175.800 -0.015 0.000 1.113 191 F CA 1.245 59.243 58.000 -0.004 0.000 1.214 191 F CB -0.001 38.960 39.000 -0.064 0.000 0.978 191 F HN 0.062 nan 8.300 nan 0.000 0.474 192 A N -0.027 122.774 122.820 -0.032 0.000 1.917 192 A HA -0.316 4.000 4.320 -0.006 0.000 0.219 192 A C 2.018 179.570 177.584 -0.053 0.000 1.182 192 A CA 2.098 54.041 52.037 -0.156 0.000 0.633 192 A CB -1.034 17.882 19.000 -0.141 0.000 0.819 192 A HN 0.633 nan 8.150 nan 0.000 0.448 193 E N -0.890 119.336 120.200 0.045 0.000 2.150 193 E HA -0.117 4.229 4.350 -0.006 0.000 0.193 193 E C 2.010 178.665 176.600 0.092 0.000 0.985 193 E CA 1.022 57.468 56.400 0.077 0.000 0.814 193 E CB -0.157 29.647 29.700 0.174 0.000 0.752 193 E HN 0.676 nan 8.360 nan 0.000 0.466 194 M N 0.110 119.792 119.600 0.137 0.000 2.254 194 M HA -0.103 4.373 4.480 -0.006 0.000 0.265 194 M C 2.450 178.814 176.300 0.106 0.000 1.066 194 M CA 0.889 56.285 55.300 0.160 0.000 1.123 194 M CB 0.051 32.803 32.600 0.253 0.000 1.388 194 M HN 0.200 nan 8.290 nan 0.000 0.425 195 V N -0.571 119.370 119.914 0.046 0.000 2.488 195 V HA -0.101 4.016 4.120 -0.006 0.000 0.246 195 V C 1.584 177.661 176.094 -0.028 0.000 1.046 195 V CA 1.787 64.075 62.300 -0.020 0.000 1.053 195 V CB -0.430 31.301 31.823 -0.153 0.000 0.679 195 V HN 0.392 nan 8.190 nan 0.000 0.458 196 N N 0.525 119.206 118.700 -0.031 0.000 2.402 196 N HA 0.216 4.952 4.740 -0.006 0.000 0.174 196 N C 1.631 177.136 175.510 -0.008 0.000 1.027 196 N CA 1.417 54.448 53.050 -0.031 0.000 0.891 196 N CB 0.691 39.150 38.487 -0.047 0.000 1.016 196 N HN 0.795 nan 8.380 nan 0.000 0.439 197 G N -0.450 108.358 108.800 0.014 0.000 2.194 197 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.236 197 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.236 197 G C 0.218 175.137 174.900 0.031 0.000 0.987 197 G CA 0.618 45.735 45.100 0.029 0.000 0.635 197 G HN 0.599 nan 8.290 nan 0.000 0.520 198 T N 0.586 115.146 114.554 0.010 0.000 2.894 198 T HA 0.636 4.983 4.350 -0.006 0.000 0.309 198 T C -3.095 171.578 174.700 -0.045 0.000 1.208 198 T CA -0.932 61.162 62.100 -0.009 0.000 1.016 198 T CB 2.303 71.145 68.868 -0.043 0.000 1.192 198 T HN -0.010 nan 8.240 nan 0.000 0.491 199 P HA 0.143 nan 4.420 nan 0.000 0.263 199 P C 0.714 177.820 177.300 -0.323 0.000 1.195 199 P CA -0.325 62.677 63.100 -0.163 0.000 0.762 199 P CB 0.413 31.902 31.700 -0.351 0.000 0.799 200 L N 4.038 125.028 121.223 -0.388 0.000 2.083 200 L HA 0.045 4.381 4.340 -0.006 0.000 0.209 200 L C 0.529 176.907 176.870 -0.820 0.000 1.083 200 L CA 1.759 56.189 54.840 -0.682 0.000 0.752 200 L CB -0.546 40.939 42.059 -0.957 0.000 0.899 200 L HN 0.282 nan 8.230 nan 0.000 0.433 201 F N 0.634 120.404 119.950 -0.299 0.000 2.622 201 F HA 0.352 4.877 4.527 -0.005 0.000 0.338 201 F C -2.103 173.349 175.800 -0.581 0.000 1.334 201 F CA -1.620 56.186 58.000 -0.325 0.000 1.179 201 F CB 0.589 39.500 39.000 -0.148 0.000 1.471 201 F HN -0.028 nan 8.300 nan 0.000 0.576 202 P HA 0.162 nan 4.420 nan 0.000 0.238 202 P C 0.415 177.293 177.300 -0.704 0.000 1.794 202 P CA 0.332 62.517 63.100 -1.525 0.000 1.088 202 P CB 0.580 31.424 31.700 -1.428 0.000 1.923 203 G N 0.692 109.302 108.800 -0.317 0.000 2.504 203 G HA2 0.405 4.362 3.960 -0.006 0.000 0.288 203 G HA3 0.405 4.362 3.960 -0.006 0.000 0.288 203 G C 0.802 175.835 174.900 0.221 0.000 1.182 203 G CA -0.602 44.498 45.100 0.000 0.000 0.894 203 G HN 0.220 nan 8.290 nan 0.000 0.521 204 V N -2.330 117.662 119.914 0.130 0.000 3.556 204 V HA 0.480 4.596 4.120 -0.006 0.000 0.287 204 V C 0.660 176.813 176.094 0.100 0.000 1.422 204 V CA 0.941 63.324 62.300 0.139 0.000 1.038 204 V CB -0.343 31.536 31.823 0.093 0.000 0.850 204 V HN 1.080 nan 8.190 nan 0.000 0.437 205 S N -1.353 114.391 115.700 0.074 0.000 2.656 205 S HA 0.463 4.929 4.470 -0.006 0.000 0.273 205 S C 0.418 175.038 174.600 0.034 0.000 1.168 205 S CA 0.010 58.246 58.200 0.060 0.000 0.817 205 S CB 1.692 64.908 63.200 0.027 0.000 1.146 205 S HN 0.184 nan 8.310 nan 0.000 0.475 206 E N 0.591 120.805 120.200 0.023 0.000 2.070 206 E HA -0.157 4.189 4.350 -0.006 0.000 0.197 206 E C 2.138 178.708 176.600 -0.051 0.000 1.004 206 E CA 1.612 58.011 56.400 -0.002 0.000 0.805 206 E CB -0.376 29.321 29.700 -0.005 0.000 0.744 206 E HN 0.731 nan 8.360 nan 0.000 0.451 207 A N 0.965 123.754 122.820 -0.051 0.000 2.016 207 A HA -0.150 4.166 4.320 -0.006 0.000 0.217 207 A C 1.748 179.264 177.584 -0.113 0.000 1.162 207 A CA 1.406 53.397 52.037 -0.076 0.000 0.662 207 A CB -0.181 18.804 19.000 -0.026 0.000 0.812 207 A HN 0.190 nan 8.150 nan 0.000 0.450 208 D N -0.933 119.420 120.400 -0.077 0.000 2.117 208 D HA -0.183 4.454 4.640 -0.006 0.000 0.198 208 D C 2.025 178.245 176.300 -0.133 0.000 0.982 208 D CA 1.462 55.410 54.000 -0.086 0.000 0.828 208 D CB -0.074 40.703 40.800 -0.039 0.000 0.967 208 D HN 0.313 nan 8.370 nan 0.000 0.464 209 Q N 0.236 119.971 119.800 -0.109 0.000 2.045 209 Q HA -0.140 4.197 4.340 -0.006 0.000 0.206 209 Q C 2.212 178.031 176.000 -0.302 0.000 0.991 209 Q CA 1.337 57.060 55.803 -0.133 0.000 0.851 209 Q CB -0.709 27.999 28.738 -0.050 0.000 0.911 209 Q HN 0.419 nan 8.270 nan 0.000 0.418 210 L N -0.813 120.181 121.223 -0.382 0.000 2.012 210 L HA -0.207 4.129 4.340 -0.006 0.000 0.210 210 L C 2.137 178.442 176.870 -0.941 0.000 1.073 210 L CA 1.430 55.840 54.840 -0.717 0.000 0.748 210 L CB -0.314 41.338 42.059 -0.679 0.000 0.891 210 L HN 0.411 nan 8.230 nan 0.000 0.431 211 M N -0.977 118.276 119.600 -0.580 0.000 2.175 211 M HA -0.153 4.323 4.480 -0.006 0.000 0.264 211 M C 2.244 178.336 176.300 -0.347 0.000 1.063 211 M CA 1.364 56.419 55.300 -0.408 0.000 1.119 211 M CB -1.263 31.226 32.600 -0.185 0.000 1.377 211 M HN 0.213 nan 8.290 nan 0.000 0.415 212 R N 0.305 120.625 120.500 -0.300 0.000 2.096 212 R HA -0.019 4.318 4.340 -0.006 0.000 0.235 212 R C 2.186 178.356 176.300 -0.216 0.000 1.127 212 R CA 1.213 57.190 56.100 -0.205 0.000 0.968 212 R CB -1.011 29.227 30.300 -0.104 0.000 0.861 212 R HN 0.417 nan 8.270 nan 0.000 0.440 213 I N -0.111 120.173 120.570 -0.477 0.000 2.179 213 I HA -0.257 3.910 4.170 -0.006 0.000 0.242 213 I C 2.226 178.272 176.117 -0.118 0.000 1.088 213 I CA 1.430 62.350 61.300 -0.635 0.000 1.357 213 I CB -0.324 37.264 38.000 -0.686 0.000 1.051 213 I HN 0.056 nan 8.210 nan 0.000 0.409 214 F N 0.457 120.242 119.950 -0.276 0.000 2.186 214 F HA -0.151 4.372 4.527 -0.007 0.000 0.299 214 F C 2.722 178.358 175.800 -0.273 0.000 1.090 214 F CA 0.455 58.338 58.000 -0.195 0.000 1.307 214 F CB -0.255 38.651 39.000 -0.157 0.000 1.019 214 F HN -0.053 nan 8.300 nan 0.000 0.489 215 R N 0.023 120.334 120.500 -0.315 0.000 2.148 215 R HA -0.134 4.203 4.340 -0.006 0.000 0.227 215 R C 1.865 177.985 176.300 -0.300 0.000 1.103 215 R CA 0.797 56.545 56.100 -0.586 0.000 0.983 215 R CB -0.010 29.900 30.300 -0.650 0.000 0.874 215 R HN 0.258 nan 8.270 nan 0.000 0.451 216 I N -0.073 120.362 120.570 -0.226 0.000 2.512 216 I HA -0.106 4.060 4.170 -0.006 0.000 0.247 216 I C 1.970 177.902 176.117 -0.309 0.000 1.094 216 I CA 1.253 62.341 61.300 -0.353 0.000 1.427 216 I CB -0.734 36.994 38.000 -0.454 0.000 1.149 216 I HN 0.117 nan 8.210 nan 0.000 0.438 217 L N 0.106 121.243 121.223 -0.143 0.000 2.554 217 L HA 0.376 4.712 4.340 -0.006 0.000 0.225 217 L C 0.713 177.572 176.870 -0.018 0.000 1.104 217 L CA 0.229 55.014 54.840 -0.092 0.000 0.866 217 L CB -0.191 41.920 42.059 0.086 0.000 1.047 217 L HN 0.427 nan 8.230 nan 0.000 0.468 218 G N 0.041 108.845 108.800 0.006 0.000 2.674 218 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.686 218 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.686 218 G C -0.419 174.410 174.900 -0.118 0.000 1.195 218 G CA -0.977 44.127 45.100 0.007 0.000 0.776 218 G HN -0.130 nan 8.290 nan 0.000 0.654 219 T N 4.218 118.661 114.554 -0.185 0.000 2.870 219 T HA 0.502 4.848 4.350 -0.006 0.000 0.300 219 T C -1.683 172.772 174.700 -0.408 0.000 0.989 219 T CA -0.137 61.602 62.100 -0.602 0.000 1.139 219 T CB 1.031 69.720 68.868 -0.298 0.000 0.920 219 T HN 0.522 nan 8.240 nan 0.000 0.537 220 P HA 0.181 nan 4.420 nan 0.000 0.267 220 P C -0.526 176.759 177.300 -0.025 0.000 1.200 220 P CA -0.357 62.684 63.100 -0.098 0.000 0.772 220 P CB 0.413 32.086 31.700 -0.045 0.000 0.855 221 N N -1.560 117.161 118.700 0.035 0.000 2.571 221 N HA 0.294 5.030 4.740 -0.006 0.000 0.273 221 N C 0.268 175.790 175.510 0.020 0.000 1.340 221 N CA -0.891 52.174 53.050 0.025 0.000 0.789 221 N CB 0.275 38.779 38.487 0.029 0.000 1.514 221 N HN -0.045 nan 8.380 nan 0.000 0.499 222 S N -0.601 115.088 115.700 -0.018 0.000 2.419 222 S HA -0.158 4.309 4.470 -0.006 0.000 0.233 222 S C 1.440 176.063 174.600 0.039 0.000 1.016 222 S CA 1.230 59.417 58.200 -0.021 0.000 0.974 222 S CB -0.385 62.784 63.200 -0.052 0.000 0.786 222 S HN 0.718 nan 8.310 nan 0.000 0.492 223 K N 2.801 123.229 120.400 0.046 0.000 2.001 223 K HA -0.130 4.186 4.320 -0.006 0.000 0.208 223 K C 1.586 178.239 176.600 0.089 0.000 1.048 223 K CA 1.904 58.226 56.287 0.057 0.000 0.932 223 K CB -0.275 32.253 32.500 0.046 0.000 0.715 223 K HN 0.411 nan 8.250 nan 0.000 0.437 224 N N -1.163 117.604 118.700 0.112 0.000 2.467 224 N HA -0.095 4.641 4.740 -0.006 0.000 0.184 224 N C -0.527 175.124 175.510 0.236 0.000 1.106 224 N CA 0.257 53.392 53.050 0.143 0.000 0.892 224 N CB 0.148 38.712 38.487 0.127 0.000 0.969 224 N HN 0.376 nan 8.380 nan 0.000 0.454 225 W N 1.347 122.649 121.300 0.003 0.000 2.113 225 W HA 0.464 5.121 4.660 -0.006 0.000 0.290 225 W C -3.263 173.240 176.519 -0.027 0.000 1.033 225 W CA -2.802 54.542 57.345 -0.002 0.000 1.156 225 W CB 0.546 30.006 29.460 -0.001 0.000 1.109 225 W HN -0.163 nan 8.180 nan 0.000 0.290 226 P HA 0.037 nan 4.420 nan 0.000 0.265 226 P C 0.338 177.711 177.300 0.121 0.000 1.193 226 P CA 1.233 64.420 63.100 0.144 0.000 0.765 226 P CB 0.600 32.369 31.700 0.115 0.000 0.823 227 N N 0.114 118.797 118.700 -0.029 0.000 2.878 227 N HA -0.156 4.580 4.740 -0.006 0.000 0.247 227 N C 0.959 176.326 175.510 -0.239 0.000 1.021 227 N CA 0.720 53.717 53.050 -0.089 0.000 0.873 227 N CB -1.748 36.739 38.487 -0.000 0.000 1.128 227 N HN 0.278 nan 8.380 nan 0.000 0.571 228 V N 1.402 121.024 119.914 -0.486 0.000 2.594 228 V HA -0.203 3.913 4.120 -0.006 0.000 0.253 228 V C 2.382 177.941 176.094 -0.892 0.000 1.069 228 V CA 2.810 64.545 62.300 -0.942 0.000 1.082 228 V CB -0.579 30.384 31.823 -1.432 0.000 0.680 228 V HN 0.679 nan 8.190 nan 0.000 0.469 229 T N -3.102 110.950 114.554 -0.837 0.000 3.051 229 T HA -0.101 4.245 4.350 -0.006 0.000 0.269 229 T C 1.430 175.921 174.700 -0.348 0.000 1.127 229 T CA 1.390 62.983 62.100 -0.846 0.000 1.107 229 T CB -0.364 68.206 68.868 -0.497 0.000 0.898 229 T HN 0.674 nan 8.240 nan 0.000 0.517 230 E N 0.376 120.427 120.200 -0.248 0.000 2.442 230 E HA 0.234 4.581 4.350 -0.006 0.000 0.195 230 E C 0.129 176.694 176.600 -0.059 0.000 1.030 230 E CA -0.239 56.095 56.400 -0.109 0.000 0.869 230 E CB -0.019 29.637 29.700 -0.074 0.000 0.857 230 E HN 0.537 nan 8.360 nan 0.000 0.505 231 L N 1.982 123.160 121.223 -0.075 0.000 2.453 231 L HA 0.015 4.351 4.340 -0.006 0.000 0.272 231 L C -1.481 175.418 176.870 0.049 0.000 1.182 231 L CA -1.233 53.609 54.840 0.003 0.000 0.858 231 L CB 0.353 42.414 42.059 0.004 0.000 1.120 231 L HN -0.132 nan 8.230 nan 0.000 0.474 232 P HA -0.170 nan 4.420 nan 0.000 0.217 232 P C 0.390 177.717 177.300 0.045 0.000 1.148 232 P CA 1.522 64.645 63.100 0.039 0.000 0.828 232 P CB 0.186 31.908 31.700 0.035 0.000 0.783 233 K N -2.821 117.622 120.400 0.071 0.000 2.455 233 K HA 0.109 4.426 4.320 -0.006 0.000 0.206 233 K C -0.053 176.611 176.600 0.106 0.000 1.027 233 K CA -0.548 55.778 56.287 0.065 0.000 1.113 233 K CB -0.042 32.499 32.500 0.068 0.000 0.850 233 K HN 0.083 nan 8.250 nan 0.000 0.503 234 Y N 2.088 122.384 120.300 -0.006 0.000 2.511 234 Y HA -0.015 4.531 4.550 -0.007 0.000 0.332 234 Y C -0.116 175.597 175.900 -0.311 0.000 1.177 234 Y CA 0.037 58.106 58.100 -0.052 0.000 1.422 234 Y CB 0.455 38.868 38.460 -0.079 0.000 1.271 234 Y HN 0.022 nan 8.280 nan 0.000 0.550 235 D N 8.145 127.622 120.400 -1.538 0.000 2.408 235 D HA 0.263 4.900 4.640 -0.006 0.000 0.243 235 D C -2.068 173.304 176.300 -1.545 0.000 1.075 235 D CA -2.372 50.834 54.000 -1.323 0.000 0.832 235 D CB 2.216 42.250 40.800 -1.277 0.000 1.162 235 D HN 0.327 nan 8.370 nan 0.000 0.515 236 P HA -0.034 nan 4.420 nan 0.000 0.225 236 P C 0.349 177.463 177.300 -0.311 0.000 1.148 236 P CA 0.584 63.468 63.100 -0.361 0.000 0.779 236 P CB 0.448 32.093 31.700 -0.092 0.000 0.780 237 N N -0.715 117.756 118.700 -0.381 0.000 2.276 237 N HA 0.077 4.813 4.740 -0.006 0.000 0.212 237 N C 0.032 175.462 175.510 -0.134 0.000 1.127 237 N CA -0.166 52.758 53.050 -0.211 0.000 0.834 237 N CB -0.331 38.056 38.487 -0.166 0.000 1.014 237 N HN 0.062 nan 8.380 nan 0.000 0.491 238 F N 1.717 121.568 119.950 -0.164 0.000 2.629 238 F HA -0.040 4.484 4.527 -0.005 0.000 0.377 238 F C 1.664 177.421 175.800 -0.072 0.000 1.101 238 F CA -0.125 57.827 58.000 -0.079 0.000 1.301 238 F CB -0.139 38.827 39.000 -0.058 0.000 1.062 238 F HN -0.231 nan 8.300 nan 0.000 0.583 239 T N 3.698 118.345 114.554 0.156 0.000 2.916 239 T HA 0.229 4.576 4.350 -0.006 0.000 0.303 239 T C -0.073 174.509 174.700 -0.197 0.000 1.025 239 T CA -0.383 61.668 62.100 -0.082 0.000 1.142 239 T CB 0.498 69.267 68.868 -0.165 0.000 0.947 239 T HN 0.262 nan 8.240 nan 0.000 0.544 240 V N 5.101 124.846 119.914 -0.282 0.000 2.364 240 V HA 0.316 4.432 4.120 -0.006 0.000 0.272 240 V C -0.706 175.181 176.094 -0.345 0.000 1.036 240 V CA -0.538 61.636 62.300 -0.210 0.000 0.880 240 V CB -0.194 31.562 31.823 -0.112 0.000 0.991 240 V HN 0.743 nan 8.190 nan 0.000 0.460 241 Y N 2.465 122.747 120.300 -0.029 0.000 2.446 241 Y HA 0.538 5.084 4.550 -0.006 0.000 0.338 241 Y C 0.606 176.482 175.900 -0.040 0.000 1.055 241 Y CA -0.916 57.169 58.100 -0.025 0.000 1.101 241 Y CB 1.410 39.863 38.460 -0.011 0.000 1.221 241 Y HN 0.470 nan 8.280 nan 0.000 0.460 242 E N 3.190 123.465 120.200 0.125 0.000 2.283 242 E HA 0.308 4.654 4.350 -0.006 0.000 0.271 242 E C -2.532 174.090 176.600 0.037 0.000 1.031 242 E CA -2.315 54.119 56.400 0.057 0.000 0.868 242 E CB 0.587 30.309 29.700 0.036 0.000 1.094 242 E HN 0.305 nan 8.360 nan 0.000 0.401 243 P HA 0.101 nan 4.420 nan 0.000 0.271 243 P C -0.071 177.188 177.300 -0.069 0.000 1.220 243 P CA 0.067 63.131 63.100 -0.061 0.000 0.768 243 P CB 0.408 32.067 31.700 -0.069 0.000 0.848 244 L N 5.302 126.465 121.223 -0.101 0.000 2.439 244 L HA 0.229 4.565 4.340 -0.006 0.000 0.269 244 L C -1.612 175.241 176.870 -0.029 0.000 1.179 244 L CA -1.875 52.948 54.840 -0.028 0.000 0.828 244 L CB -0.206 41.857 42.059 0.006 0.000 1.106 244 L HN 0.251 nan 8.230 nan 0.000 0.467 245 P HA -0.073 nan 4.420 nan 0.000 0.268 245 P C -0.070 177.175 177.300 -0.092 0.000 1.205 245 P CA 0.027 63.110 63.100 -0.027 0.000 0.771 245 P CB 0.386 32.094 31.700 0.014 0.000 0.858 246 W N 1.408 122.636 121.300 -0.121 0.000 2.350 246 W HA -0.141 4.513 4.660 -0.010 0.000 0.289 246 W C 1.923 178.027 176.519 -0.692 0.000 1.215 246 W CA 1.072 58.108 57.345 -0.514 0.000 1.236 246 W CB -0.756 28.514 29.460 -0.317 0.000 1.130 246 W HN 0.430 nan 8.180 nan 0.000 0.541 247 E N -0.281 119.835 120.200 -0.139 0.000 2.347 247 E HA -0.146 4.201 4.350 -0.006 0.000 0.196 247 E C 2.213 178.718 176.600 -0.159 0.000 1.008 247 E CA 1.470 57.782 56.400 -0.148 0.000 0.852 247 E CB -0.561 29.103 29.700 -0.060 0.000 0.783 247 E HN 0.185 nan 8.360 nan 0.000 0.505 248 S N -0.074 115.548 115.700 -0.130 0.000 2.461 248 S HA -0.072 4.394 4.470 -0.006 0.000 0.228 248 S C 1.362 175.986 174.600 0.041 0.000 1.005 248 S CA 0.404 58.593 58.200 -0.018 0.000 0.942 248 S CB -0.320 62.914 63.200 0.056 0.000 0.776 248 S HN 0.436 nan 8.310 nan 0.000 0.514 249 F N -0.516 119.394 119.950 -0.067 0.000 2.729 249 F HA 0.595 5.121 4.527 -0.001 0.000 0.315 249 F C -0.040 175.704 175.800 -0.093 0.000 1.102 249 F CA -0.913 57.031 58.000 -0.094 0.000 1.204 249 F CB 0.272 39.192 39.000 -0.133 0.000 1.052 249 F HN -0.017 nan 8.300 nan 0.000 0.551 250 L N 3.999 124.990 121.223 -0.387 0.000 2.637 250 L HA 0.294 4.630 4.340 -0.006 0.000 0.241 250 L C -0.378 176.371 176.870 -0.203 0.000 1.398 250 L CA -0.654 54.008 54.840 -0.297 0.000 0.895 250 L CB 0.646 42.461 42.059 -0.407 0.000 1.183 250 L HN 0.099 nan 8.230 nan 0.000 0.497 251 K N 0.190 120.512 120.400 -0.129 0.000 2.322 251 K HA 0.493 4.809 4.320 -0.006 0.000 0.283 251 K C 0.709 177.261 176.600 -0.080 0.000 1.042 251 K CA 0.377 56.609 56.287 -0.090 0.000 0.958 251 K CB 1.076 33.541 32.500 -0.058 0.000 0.984 251 K HN 0.405 nan 8.250 nan 0.000 0.473 252 G N 1.952 110.710 108.800 -0.069 0.000 2.204 252 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.244 252 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.244 252 G C -0.858 174.008 174.900 -0.057 0.000 1.062 252 G CA 0.066 45.135 45.100 -0.051 0.000 0.798 252 G HN 0.573 nan 8.290 nan 0.000 0.496 253 L N 1.517 122.690 121.223 -0.084 0.000 2.376 253 L HA 0.633 4.970 4.340 -0.006 0.000 0.275 253 L C 0.256 177.080 176.870 -0.076 0.000 0.987 253 L CA -1.156 53.627 54.840 -0.095 0.000 0.828 253 L CB 1.368 43.307 42.059 -0.200 0.000 1.249 253 L HN 0.322 nan 8.230 nan 0.000 0.409 254 D N 2.567 122.953 120.400 -0.023 0.000 2.369 254 D HA -0.032 4.604 4.640 -0.006 0.000 0.241 254 D C 0.550 176.831 176.300 -0.031 0.000 1.271 254 D CA 0.035 54.029 54.000 -0.009 0.000 0.942 254 D CB 0.741 41.559 40.800 0.031 0.000 1.129 254 D HN 0.680 nan 8.370 nan 0.000 0.476 255 E N -0.434 119.754 120.200 -0.020 0.000 2.077 255 E HA -0.191 4.156 4.350 -0.006 0.000 0.193 255 E C 1.854 178.436 176.600 -0.030 0.000 0.989 255 E CA 1.437 57.816 56.400 -0.035 0.000 0.800 255 E CB -0.048 29.642 29.700 -0.017 0.000 0.746 255 E HN 0.480 nan 8.360 nan 0.000 0.452 256 S N -0.554 115.167 115.700 0.035 0.000 2.383 256 S HA -0.081 4.386 4.470 -0.006 0.000 0.227 256 S C 2.020 176.609 174.600 -0.018 0.000 1.026 256 S CA 1.234 59.501 58.200 0.112 0.000 0.981 256 S CB -0.352 62.968 63.200 0.199 0.000 0.818 256 S HN 0.388 nan 8.310 nan 0.000 0.472 257 G N 1.697 110.451 108.800 -0.077 0.000 2.418 257 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.217 257 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.217 257 G C 1.421 176.061 174.900 -0.434 0.000 1.158 257 G CA 0.828 45.654 45.100 -0.456 0.000 0.771 257 G HN 0.551 nan 8.290 nan 0.000 0.545 258 I N 0.804 121.173 120.570 -0.336 0.000 2.286 258 I HA -0.139 4.027 4.170 -0.006 0.000 0.248 258 I C 2.395 178.218 176.117 -0.490 0.000 1.115 258 I CA 1.719 62.770 61.300 -0.414 0.000 1.392 258 I CB -0.330 37.492 38.000 -0.297 0.000 1.065 258 I HN 0.198 nan 8.210 nan 0.000 0.418 259 D N 1.043 121.246 120.400 -0.329 0.000 2.097 259 D HA -0.217 4.419 4.640 -0.006 0.000 0.195 259 D C 2.087 178.196 176.300 -0.319 0.000 0.989 259 D CA 1.012 54.858 54.000 -0.257 0.000 0.827 259 D CB 0.074 40.870 40.800 -0.006 0.000 0.966 259 D HN 0.096 nan 8.370 nan 0.000 0.456 260 L N 0.249 121.167 121.223 -0.508 0.000 2.012 260 L HA -0.079 4.257 4.340 -0.006 0.000 0.210 260 L C 2.058 178.731 176.870 -0.328 0.000 1.073 260 L CA 1.491 55.953 54.840 -0.630 0.000 0.748 260 L CB -1.089 40.416 42.059 -0.923 0.000 0.891 260 L HN 0.222 nan 8.230 nan 0.000 0.431 261 L N -0.334 120.701 121.223 -0.312 0.000 2.042 261 L HA -0.175 4.161 4.340 -0.006 0.000 0.210 261 L C 2.813 179.442 176.870 -0.401 0.000 1.076 261 L CA 2.229 56.906 54.840 -0.273 0.000 0.749 261 L CB -1.298 40.448 42.059 -0.520 0.000 0.893 261 L HN 0.669 nan 8.230 nan 0.000 0.432 262 S N -1.500 113.750 115.700 -0.750 0.000 2.419 262 S HA -0.190 4.276 4.470 -0.006 0.000 0.233 262 S C 1.911 176.329 174.600 -0.303 0.000 1.016 262 S CA 1.032 58.632 58.200 -1.000 0.000 0.974 262 S CB -0.465 61.843 63.200 -1.487 0.000 0.786 262 S HN 0.547 nan 8.310 nan 0.000 0.492 263 K N 0.191 120.462 120.400 -0.215 0.000 2.305 263 K HA 0.263 4.580 4.320 -0.006 0.000 0.199 263 K C 2.024 178.621 176.600 -0.004 0.000 1.047 263 K CA 0.785 57.034 56.287 -0.063 0.000 0.976 263 K CB -0.176 32.301 32.500 -0.038 0.000 0.765 263 K HN 0.428 nan 8.250 nan 0.000 0.474 264 M N 0.326 119.911 119.600 -0.026 0.000 2.193 264 M HA -0.024 4.452 4.480 -0.006 0.000 0.265 264 M C 1.022 177.351 176.300 0.049 0.000 1.071 264 M CA 1.189 56.504 55.300 0.024 0.000 1.140 264 M CB 0.214 32.819 32.600 0.010 0.000 1.369 264 M HN 0.005 nan 8.290 nan 0.000 0.423 265 L N 1.027 122.258 121.223 0.013 0.000 3.001 265 L HA 0.155 4.491 4.340 -0.006 0.000 0.234 265 L C -0.095 176.985 176.870 0.351 0.000 1.321 265 L CA -0.395 54.457 54.840 0.020 0.000 1.138 265 L CB -0.522 41.508 42.059 -0.048 0.000 1.503 265 L HN 0.008 nan 8.230 nan 0.000 0.487 266 K N 1.076 121.651 120.400 0.292 0.000 2.368 266 K HA 0.149 4.465 4.320 -0.006 0.000 0.282 266 K C 1.115 177.868 176.600 0.256 0.000 1.035 266 K CA -0.110 56.321 56.287 0.240 0.000 0.973 266 K CB 1.767 34.328 32.500 0.101 0.000 0.957 266 K HN 0.270 nan 8.250 nan 0.000 0.474 267 L N 0.468 121.777 121.223 0.142 0.000 2.027 267 L HA -0.120 4.216 4.340 -0.006 0.000 0.206 267 L C 1.019 177.395 176.870 -0.822 0.000 1.074 267 L CA 0.818 55.602 54.840 -0.093 0.000 0.745 267 L CB -0.339 41.795 42.059 0.125 0.000 0.898 267 L HN 0.595 nan 8.230 nan 0.000 0.433 268 D N 1.548 121.383 120.400 -0.942 0.000 2.346 268 D HA 0.026 4.662 4.640 -0.006 0.000 0.260 268 D C -1.469 174.456 176.300 -0.625 0.000 1.252 268 D CA -2.086 51.083 54.000 -1.384 0.000 0.895 268 D CB 1.259 41.551 40.800 -0.846 0.000 1.097 268 D HN -0.033 nan 8.370 nan 0.000 0.489 269 P HA -0.139 nan 4.420 nan 0.000 0.220 269 P C 0.534 177.765 177.300 -0.116 0.000 1.148 269 P CA 1.022 64.000 63.100 -0.204 0.000 0.803 269 P CB 0.210 31.828 31.700 -0.137 0.000 0.782 270 N N -0.274 118.349 118.700 -0.129 0.000 2.364 270 N HA -0.123 4.614 4.740 -0.006 0.000 0.183 270 N C 1.791 177.277 175.510 -0.040 0.000 1.022 270 N CA 0.745 53.762 53.050 -0.055 0.000 0.883 270 N CB -0.336 38.133 38.487 -0.031 0.000 0.965 270 N HN 0.340 nan 8.380 nan 0.000 0.438 271 Q N -0.098 119.660 119.800 -0.070 0.000 2.392 271 Q HA 0.144 4.480 4.340 -0.006 0.000 0.203 271 Q C 0.006 176.009 176.000 0.006 0.000 0.917 271 Q CA -0.010 55.777 55.803 -0.027 0.000 0.939 271 Q CB 0.515 29.231 28.738 -0.037 0.000 1.063 271 Q HN 0.257 nan 8.270 nan 0.000 0.516 272 R N 1.015 121.520 120.500 0.009 0.000 2.543 272 R HA 0.188 4.524 4.340 -0.006 0.000 0.277 272 R C 0.039 176.372 176.300 0.055 0.000 1.074 272 R CA -0.186 55.945 56.100 0.052 0.000 1.076 272 R CB 0.647 30.996 30.300 0.081 0.000 0.993 272 R HN 0.141 nan 8.270 nan 0.000 0.459 273 I N 1.775 122.383 120.570 0.063 0.000 2.813 273 I HA -0.067 4.099 4.170 -0.006 0.000 0.287 273 I C 0.754 176.922 176.117 0.084 0.000 1.196 273 I CA 0.468 61.810 61.300 0.070 0.000 1.421 273 I CB 0.850 38.892 38.000 0.071 0.000 1.365 273 I HN 0.718 nan 8.210 nan 0.000 0.591 274 T N 3.630 118.236 114.554 0.087 0.000 2.874 274 T HA 0.451 4.797 4.350 -0.006 0.000 0.281 274 T C 1.044 175.809 174.700 0.108 0.000 0.994 274 T CA -0.200 61.964 62.100 0.106 0.000 1.015 274 T CB 1.561 70.487 68.868 0.098 0.000 1.028 274 T HN 0.711 nan 8.240 nan 0.000 0.523 275 A N 0.924 123.817 122.820 0.122 0.000 1.908 275 A HA -0.062 4.254 4.320 -0.006 0.000 0.218 275 A C 2.397 180.015 177.584 0.056 0.000 1.181 275 A CA 1.537 53.615 52.037 0.068 0.000 0.627 275 A CB -0.871 18.131 19.000 0.004 0.000 0.818 275 A HN 0.919 nan 8.150 nan 0.000 0.445 276 K N -0.834 119.606 120.400 0.066 0.000 2.097 276 K HA -0.172 4.144 4.320 -0.006 0.000 0.206 276 K C 2.339 178.980 176.600 0.069 0.000 1.049 276 K CA 1.701 58.020 56.287 0.055 0.000 0.933 276 K CB -0.155 32.379 32.500 0.056 0.000 0.717 276 K HN 0.628 nan 8.250 nan 0.000 0.442 277 Q N -0.386 119.464 119.800 0.084 0.000 2.123 277 Q HA -0.064 4.272 4.340 -0.006 0.000 0.199 277 Q C 2.015 178.104 176.000 0.148 0.000 0.966 277 Q CA 1.244 57.107 55.803 0.100 0.000 0.845 277 Q CB -0.002 28.791 28.738 0.092 0.000 0.907 277 Q HN 0.303 nan 8.270 nan 0.000 0.439 278 A N 0.583 123.494 122.820 0.153 0.000 1.969 278 A HA -0.118 4.198 4.320 -0.006 0.000 0.218 278 A C 1.957 179.744 177.584 0.339 0.000 1.169 278 A CA 0.900 53.070 52.037 0.221 0.000 0.635 278 A CB -0.499 18.597 19.000 0.161 0.000 0.810 278 A HN 0.295 nan 8.150 nan 0.000 0.445 279 L N -0.705 120.621 121.223 0.171 0.000 2.201 279 L HA -0.136 4.200 4.340 -0.006 0.000 0.212 279 L C 1.987 178.954 176.870 0.162 0.000 1.105 279 L CA 1.129 56.000 54.840 0.052 0.000 0.775 279 L CB -0.362 41.659 42.059 -0.064 0.000 0.913 279 L HN 0.455 nan 8.230 nan 0.000 0.440 280 E N -1.793 118.513 120.200 0.177 0.000 2.502 280 E HA -0.037 4.310 4.350 -0.006 0.000 0.194 280 E C 0.557 177.271 176.600 0.190 0.000 1.062 280 E CA -0.189 56.300 56.400 0.149 0.000 0.867 280 E CB 0.087 29.841 29.700 0.090 0.000 0.888 280 E HN 0.344 nan 8.360 nan 0.000 0.510 281 H N 0.031 119.225 119.070 0.206 0.000 2.690 281 H HA 0.142 4.693 4.556 -0.008 0.000 0.365 281 H C 1.062 176.471 175.328 0.134 0.000 1.142 281 H CA 0.474 56.611 56.048 0.149 0.000 1.417 281 H CB 1.378 31.216 29.762 0.127 0.000 1.446 281 H HN 0.099 nan 8.280 nan 0.000 0.599 282 A N 4.562 127.350 122.820 -0.055 0.000 2.019 282 A HA -0.242 4.074 4.320 -0.006 0.000 0.219 282 A C 2.077 179.754 177.584 0.155 0.000 1.164 282 A CA 1.318 53.378 52.037 0.039 0.000 0.644 282 A CB -0.937 18.018 19.000 -0.075 0.000 0.805 282 A HN 0.861 nan 8.150 nan 0.000 0.449 283 Y N -0.193 120.205 120.300 0.162 0.000 2.193 283 Y HA -0.272 4.272 4.550 -0.010 0.000 0.285 283 Y C 1.602 177.349 175.900 -0.254 0.000 1.166 283 Y CA 2.010 60.024 58.100 -0.143 0.000 1.181 283 Y CB -0.445 37.770 38.460 -0.407 0.000 0.976 283 Y HN 0.292 nan 8.280 nan 0.000 0.520 284 F N -0.136 119.800 119.950 -0.024 0.000 2.512 284 F HA 0.080 4.606 4.527 -0.003 0.000 0.296 284 F C 1.898 177.634 175.800 -0.107 0.000 1.110 284 F CA 0.952 58.861 58.000 -0.151 0.000 1.446 284 F CB -0.333 38.645 39.000 -0.037 0.000 1.092 284 F HN -0.110 nan 8.300 nan 0.000 0.554 285 K N -0.269 120.188 120.400 0.095 0.000 2.444 285 K HA 0.053 4.369 4.320 -0.006 0.000 0.193 285 K C 0.757 177.354 176.600 -0.005 0.000 1.024 285 K CA 0.340 56.653 56.287 0.044 0.000 1.077 285 K CB 0.212 32.740 32.500 0.047 0.000 0.833 285 K HN 0.296 nan 8.250 nan 0.000 0.517 286 E N -0.867 119.306 120.200 -0.044 0.000 4.092 286 E HA 0.429 4.775 4.350 -0.006 0.000 0.295 286 E C -0.068 176.482 176.600 -0.082 0.000 0.821 286 E CA -0.166 56.204 56.400 -0.051 0.000 1.543 286 E CB 0.586 30.266 29.700 -0.033 0.000 2.143 286 E HN 0.156 nan 8.360 nan 0.000 0.465 287 N N 0.000 118.644 118.700 -0.093 0.000 1.763 287 N HA 0.000 4.736 4.740 -0.006 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