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 3js3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRKVQVKNI TIGEGRPKIC VPIIGKNKKD IIKEAKELKD ACLDIIEWRV DATA SEQUENCE DFFENVENIK EVKEVLYELR SYIHDIPLLF TFRSVVEGGE KLISRDYYTT DATA SEQUENCE LNKEISNTGL VDLIDVELFM GDEVIDEVVN FAHKKEVKVI ISNHDFNKTP DATA SEQUENCE KKEEIVSRLC RMQELGADLP KIAVMPQNEK DVLVLLEATN EMFKIYADRP DATA SEQUENCE IITMSMSGMG VISRLCGEIF GSALTFGAAK SVSAPGQISF KELNSVLNLL DATA SEQUENCE HKS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.061 0.000 1.302 2 K N 3.126 123.483 120.400 -0.071 0.000 2.156 2 K HA 0.620 4.952 4.320 0.021 0.000 0.254 2 K C -0.546 176.026 176.600 -0.046 0.000 0.950 2 K CA -0.754 55.488 56.287 -0.075 0.000 0.849 2 K CB 2.390 34.818 32.500 -0.120 0.000 1.100 2 K HN 0.310 nan 8.250 nan 0.000 0.434 3 R N 1.035 121.514 120.500 -0.035 0.000 2.500 3 R HA 0.349 4.702 4.340 0.021 0.000 0.275 3 R C -0.749 175.544 176.300 -0.011 0.000 1.051 3 R CA -0.699 55.387 56.100 -0.022 0.000 1.088 3 R CB 0.541 30.828 30.300 -0.022 0.000 1.063 3 R HN 0.205 nan 8.270 nan 0.000 0.511 4 K N 1.127 121.523 120.400 -0.006 0.000 2.221 4 K HA 0.382 4.714 4.320 0.021 0.000 0.243 4 K C -1.113 175.489 176.600 0.004 0.000 0.968 4 K CA -0.837 55.453 56.287 0.006 0.000 0.846 4 K CB 2.290 34.795 32.500 0.009 0.000 1.141 4 K HN 0.382 nan 8.250 nan 0.000 0.434 5 V N 2.746 122.667 119.914 0.013 0.000 2.293 5 V HA 0.239 4.372 4.120 0.021 0.000 0.275 5 V C -0.647 175.454 176.094 0.012 0.000 1.021 5 V CA -0.726 61.582 62.300 0.013 0.000 0.815 5 V CB 0.952 32.791 31.823 0.026 0.000 1.025 5 V HN 0.576 nan 8.190 nan 0.000 0.448 6 Q N 4.363 124.166 119.800 0.006 0.000 2.256 6 Q HA 0.585 4.938 4.340 0.021 0.000 0.254 6 Q C -0.715 175.291 176.000 0.010 0.000 0.916 6 Q CA -0.309 55.497 55.803 0.006 0.000 0.932 6 Q CB 1.722 30.461 28.738 0.001 0.000 1.207 6 Q HN 0.716 nan 8.270 nan 0.000 0.426 7 V N 1.647 121.569 119.914 0.012 0.000 2.445 7 V HA 0.581 4.714 4.120 0.021 0.000 0.283 7 V C -0.146 175.958 176.094 0.015 0.000 1.014 7 V CA -0.707 61.603 62.300 0.017 0.000 0.852 7 V CB 0.686 32.524 31.823 0.025 0.000 1.021 7 V HN 0.989 nan 8.190 nan 0.000 0.435 8 K N 2.669 123.078 120.400 0.015 0.000 1.957 8 K HA -0.259 4.074 4.320 0.021 0.000 0.155 8 K C 0.536 177.142 176.600 0.010 0.000 1.342 8 K CA 1.738 58.035 56.287 0.016 0.000 0.382 8 K CB -1.042 31.472 32.500 0.024 0.000 0.664 8 K HN 0.721 nan 8.250 nan 0.000 0.799 9 N N 1.062 119.768 118.700 0.009 0.000 2.461 9 N HA 0.190 4.943 4.740 0.021 0.000 0.188 9 N C 0.038 175.548 175.510 0.001 0.000 1.134 9 N CA 0.667 53.719 53.050 0.004 0.000 0.878 9 N CB -0.077 38.411 38.487 0.002 0.000 0.972 9 N HN 0.228 nan 8.380 nan 0.000 0.456 10 I N 0.470 121.041 120.570 0.002 0.000 2.336 10 I HA 0.161 4.344 4.170 0.021 0.000 0.292 10 I C -0.217 175.902 176.117 0.002 0.000 0.991 10 I CA -0.331 60.968 61.300 -0.001 0.000 1.227 10 I CB 1.508 39.505 38.000 -0.005 0.000 1.366 10 I HN -0.211 nan 8.210 nan 0.000 0.466 11 T N 7.236 121.791 114.554 0.002 0.000 2.853 11 T HA 0.483 4.846 4.350 0.021 0.000 0.317 11 T C 0.120 174.827 174.700 0.012 0.000 1.059 11 T CA -0.338 61.767 62.100 0.008 0.000 0.954 11 T CB 0.013 68.888 68.868 0.010 0.000 0.994 11 T HN 0.261 nan 8.240 nan 0.000 0.479 12 I N 2.488 123.066 120.570 0.014 0.000 2.471 12 I HA 0.406 4.588 4.170 0.021 0.000 0.286 12 I C 1.343 177.482 176.117 0.038 0.000 1.079 12 I CA 0.522 61.835 61.300 0.021 0.000 1.398 12 I CB 0.713 38.724 38.000 0.020 0.000 1.403 12 I HN 0.909 nan 8.210 nan 0.000 0.530 13 G N 4.250 113.083 108.800 0.055 0.000 2.154 13 G HA2 -0.189 3.784 3.960 0.021 0.000 0.186 13 G HA3 -0.189 3.784 3.960 0.021 0.000 0.186 13 G C -0.169 174.787 174.900 0.093 0.000 1.000 13 G CA -0.316 44.836 45.100 0.086 0.000 0.664 13 G HN 0.663 nan 8.290 nan 0.000 0.513 14 E N -0.527 119.717 120.200 0.072 0.000 2.331 14 E HA 0.530 4.893 4.350 0.021 0.000 0.275 14 E C 0.828 177.470 176.600 0.069 0.000 0.895 14 E CA 0.179 56.622 56.400 0.072 0.000 0.753 14 E CB 1.445 31.174 29.700 0.049 0.000 1.216 14 E HN 1.596 nan 8.360 nan 0.000 0.434 15 G N 3.111 111.969 108.800 0.097 0.000 2.552 15 G HA2 -0.333 3.640 3.960 0.021 0.000 0.265 15 G HA3 -0.333 3.640 3.960 0.021 0.000 0.265 15 G C -0.437 174.532 174.900 0.115 0.000 1.234 15 G CA 0.189 45.369 45.100 0.134 0.000 0.944 15 G HN 0.784 nan 8.290 nan 0.000 0.568 16 R N 0.551 121.058 120.500 0.011 0.000 2.594 16 R HA 0.517 4.869 4.340 0.021 0.000 0.272 16 R C -2.542 173.753 176.300 -0.008 0.000 1.074 16 R CA -0.886 55.210 56.100 -0.007 0.000 1.105 16 R CB -0.144 30.048 30.300 -0.180 0.000 1.008 16 R HN 0.395 nan 8.270 nan 0.000 0.472 17 P HA -0.046 nan 4.420 nan 0.000 0.266 17 P C -0.949 176.334 177.300 -0.028 0.000 1.193 17 P CA 0.177 63.276 63.100 -0.001 0.000 0.770 17 P CB 0.413 32.117 31.700 0.006 0.000 0.836 18 K N 3.024 123.398 120.400 -0.043 0.000 2.201 18 K HA 0.377 4.710 4.320 0.021 0.000 0.278 18 K C 0.287 176.826 176.600 -0.102 0.000 1.027 18 K CA -0.433 55.816 56.287 -0.064 0.000 0.909 18 K CB 0.576 33.039 32.500 -0.062 0.000 1.062 18 K HN 0.439 nan 8.250 nan 0.000 0.465 19 I N 1.763 122.285 120.570 -0.081 0.000 2.395 19 I HA 0.072 4.255 4.170 0.021 0.000 0.289 19 I C 0.236 176.262 176.117 -0.152 0.000 1.023 19 I CA -0.569 60.677 61.300 -0.089 0.000 1.350 19 I CB 0.977 38.980 38.000 0.005 0.000 1.409 19 I HN 0.435 nan 8.210 nan 0.000 0.507 20 C N 7.568 126.714 119.300 -0.257 0.000 2.345 20 C HA 0.685 5.157 4.460 0.021 0.000 0.323 20 C C -0.201 174.739 174.990 -0.084 0.000 1.276 20 C CA -0.294 58.563 59.018 -0.267 0.000 1.543 20 C CB 0.590 27.947 27.740 -0.638 0.000 2.211 20 C HN 0.559 nan 8.230 nan 0.000 0.493 21 V N 8.571 128.448 119.914 -0.061 0.000 2.417 21 V HA 0.452 4.585 4.120 0.021 0.000 0.291 21 V C -2.183 173.940 176.094 0.050 0.000 1.024 21 V CA -1.366 60.903 62.300 -0.053 0.000 0.861 21 V CB 1.719 33.325 31.823 -0.362 0.000 0.985 21 V HN 0.756 nan 8.190 nan 0.000 0.436 22 P HA 0.436 nan 4.420 nan 0.000 0.278 22 P C -0.684 176.666 177.300 0.084 0.000 1.238 22 P CA -0.257 62.928 63.100 0.142 0.000 0.794 22 P CB 0.871 32.656 31.700 0.141 0.000 0.955 23 I N 4.161 124.813 120.570 0.135 0.000 2.362 23 I HA 0.254 4.437 4.170 0.021 0.000 0.289 23 I C 0.868 177.094 176.117 0.182 0.000 0.994 23 I CA -0.451 60.920 61.300 0.118 0.000 1.158 23 I CB 1.283 39.337 38.000 0.089 0.000 1.315 23 I HN 0.305 nan 8.210 nan 0.000 0.451 24 I N 3.449 124.038 120.570 0.032 0.000 3.817 24 I HA 0.368 4.551 4.170 0.021 0.000 0.325 24 I C 0.646 176.710 176.117 -0.088 0.000 1.550 24 I CA -0.269 60.958 61.300 -0.122 0.000 1.100 24 I CB -0.346 37.272 38.000 -0.637 0.000 1.216 24 I HN 0.479 nan 8.210 nan 0.000 0.481 25 G N 1.914 110.766 108.800 0.087 0.000 2.559 25 G HA2 0.114 4.087 3.960 0.021 0.000 0.235 25 G HA3 0.114 4.087 3.960 0.021 0.000 0.235 25 G C 0.641 175.705 174.900 0.273 0.000 1.266 25 G CA -0.241 44.934 45.100 0.125 0.000 0.847 25 G HN 0.250 nan 8.290 nan 0.000 0.583 26 K N 0.234 120.768 120.400 0.223 0.000 2.379 26 K HA 0.044 4.377 4.320 0.021 0.000 0.194 26 K C 0.455 177.219 176.600 0.273 0.000 1.031 26 K CA 0.395 56.833 56.287 0.251 0.000 1.037 26 K CB 0.127 32.713 32.500 0.144 0.000 0.824 26 K HN 0.794 nan 8.250 nan 0.000 0.516 27 N N -1.625 117.270 118.700 0.325 0.000 2.591 27 N HA 0.093 4.846 4.740 0.021 0.000 0.263 27 N C 0.196 175.919 175.510 0.355 0.000 1.308 27 N CA -0.789 52.472 53.050 0.353 0.000 0.837 27 N CB 1.383 39.967 38.487 0.162 0.000 1.548 27 N HN -0.274 nan 8.380 nan 0.000 0.493 28 K N 0.784 121.423 120.400 0.399 0.000 2.059 28 K HA -0.210 4.123 4.320 0.021 0.000 0.212 28 K C 1.069 177.720 176.600 0.085 0.000 1.050 28 K CA 1.720 58.119 56.287 0.187 0.000 0.927 28 K CB -0.091 32.514 32.500 0.175 0.000 0.714 28 K HN 0.558 nan 8.250 nan 0.000 0.447 29 K N 0.164 120.617 120.400 0.087 0.000 2.032 29 K HA -0.167 4.166 4.320 0.021 0.000 0.209 29 K C 1.856 178.464 176.600 0.014 0.000 1.048 29 K CA 1.928 58.239 56.287 0.040 0.000 0.927 29 K CB -0.155 32.369 32.500 0.040 0.000 0.712 29 K HN 0.323 nan 8.250 nan 0.000 0.441 30 D N 0.703 121.125 120.400 0.038 0.000 2.144 30 D HA -0.094 4.559 4.640 0.021 0.000 0.200 30 D C 1.965 178.260 176.300 -0.007 0.000 0.978 30 D CA 0.901 54.912 54.000 0.018 0.000 0.833 30 D CB -0.162 40.663 40.800 0.042 0.000 0.961 30 D HN 0.191 nan 8.370 nan 0.000 0.470 31 I N 0.949 121.521 120.570 0.003 0.000 2.179 31 I HA -0.236 3.946 4.170 0.021 0.000 0.242 31 I C 2.183 178.221 176.117 -0.132 0.000 1.088 31 I CA 0.639 61.895 61.300 -0.074 0.000 1.357 31 I CB -0.085 37.831 38.000 -0.140 0.000 1.051 31 I HN -0.034 nan 8.210 nan 0.000 0.409 32 I N 0.620 121.118 120.570 -0.120 0.000 2.226 32 I HA -0.258 3.925 4.170 0.021 0.000 0.245 32 I C 2.485 178.470 176.117 -0.220 0.000 1.100 32 I CA 1.435 62.634 61.300 -0.168 0.000 1.374 32 I CB -1.373 36.559 38.000 -0.113 0.000 1.057 32 I HN 0.247 nan 8.210 nan 0.000 0.413 33 K N 1.353 121.667 120.400 -0.142 0.000 2.063 33 K HA -0.192 4.141 4.320 0.021 0.000 0.208 33 K C 1.944 178.477 176.600 -0.112 0.000 1.048 33 K CA 1.462 57.673 56.287 -0.126 0.000 0.928 33 K CB -0.078 32.380 32.500 -0.069 0.000 0.713 33 K HN 0.411 nan 8.250 nan 0.000 0.442 34 E N -0.302 119.843 120.200 -0.091 0.000 2.051 34 E HA -0.153 4.210 4.350 0.021 0.000 0.192 34 E C 1.945 178.490 176.600 -0.091 0.000 0.991 34 E CA 1.148 57.505 56.400 -0.071 0.000 0.799 34 E CB -0.116 29.552 29.700 -0.054 0.000 0.748 34 E HN 0.364 nan 8.360 nan 0.000 0.449 35 A N 1.604 124.350 122.820 -0.124 0.000 1.902 35 A HA -0.234 4.099 4.320 0.021 0.000 0.217 35 A C 1.932 179.446 177.584 -0.118 0.000 1.181 35 A CA 1.507 53.477 52.037 -0.112 0.000 0.623 35 A CB -0.314 18.623 19.000 -0.105 0.000 0.818 35 A HN 0.062 nan 8.150 nan 0.000 0.443 36 K N -0.305 119.972 120.400 -0.204 0.000 2.057 36 K HA -0.147 4.186 4.320 0.021 0.000 0.207 36 K C 1.770 178.317 176.600 -0.088 0.000 1.049 36 K CA 1.506 57.675 56.287 -0.198 0.000 0.931 36 K CB -0.189 32.127 32.500 -0.307 0.000 0.714 36 K HN 0.595 nan 8.250 nan 0.000 0.440 37 E N 0.538 120.698 120.200 -0.067 0.000 2.338 37 E HA -0.100 4.263 4.350 0.021 0.000 0.197 37 E C 1.560 178.169 176.600 0.014 0.000 1.007 37 E CA 0.608 57.000 56.400 -0.013 0.000 0.849 37 E CB 0.099 29.803 29.700 0.006 0.000 0.774 37 E HN 0.306 nan 8.360 nan 0.000 0.506 38 L N 0.021 121.230 121.223 -0.023 0.000 2.590 38 L HA 0.090 4.443 4.340 0.021 0.000 0.227 38 L C 2.257 179.112 176.870 -0.025 0.000 1.099 38 L CA -0.007 54.805 54.840 -0.046 0.000 0.872 38 L CB -0.049 41.933 42.059 -0.127 0.000 1.088 38 L HN -0.037 nan 8.230 nan 0.000 0.479 39 K N 0.986 121.383 120.400 -0.005 0.000 2.034 39 K HA -0.219 4.114 4.320 0.021 0.000 0.214 39 K C 0.563 177.176 176.600 0.023 0.000 1.051 39 K CA 1.960 58.258 56.287 0.019 0.000 0.931 39 K CB 0.109 32.633 32.500 0.040 0.000 0.715 39 K HN 0.234 nan 8.250 nan 0.000 0.446 40 D N -0.099 120.319 120.400 0.029 0.000 2.427 40 D HA 0.157 4.810 4.640 0.021 0.000 0.224 40 D C -0.530 175.802 176.300 0.054 0.000 1.157 40 D CA 0.047 54.068 54.000 0.035 0.000 0.828 40 D CB 0.694 41.513 40.800 0.031 0.000 0.974 40 D HN 0.267 nan 8.370 nan 0.000 0.498 41 A N -0.039 122.822 122.820 0.069 0.000 2.286 41 A HA 0.308 4.641 4.320 0.021 0.000 0.286 41 A C 0.163 177.825 177.584 0.130 0.000 1.097 41 A CA -0.485 51.638 52.037 0.144 0.000 0.821 41 A CB 1.040 20.166 19.000 0.211 0.000 1.076 41 A HN 0.341 nan 8.150 nan 0.000 0.490 42 C N 2.941 122.365 119.300 0.208 0.000 2.289 42 C HA 0.607 5.080 4.460 0.021 0.000 0.340 42 C C -0.423 174.671 174.990 0.174 0.000 1.152 42 C CA -0.006 59.102 59.018 0.149 0.000 1.650 42 C CB -2.682 25.129 27.740 0.120 0.000 2.203 42 C HN 0.801 nan 8.230 nan 0.000 0.511 43 L N 3.821 125.078 121.223 0.057 0.000 2.838 43 L HA 0.703 5.055 4.340 0.021 0.000 0.266 43 L C -0.202 176.651 176.870 -0.029 0.000 1.040 43 L CA -0.111 54.726 54.840 -0.005 0.000 0.906 43 L CB 0.824 42.791 42.059 -0.154 0.000 1.501 43 L HN 0.209 nan 8.230 nan 0.000 0.407 44 D N 0.037 120.409 120.400 -0.048 0.000 2.525 44 D HA 0.425 5.078 4.640 0.021 0.000 0.248 44 D C 0.212 176.486 176.300 -0.044 0.000 1.000 44 D CA 1.327 55.301 54.000 -0.042 0.000 0.923 44 D CB 1.285 42.057 40.800 -0.047 0.000 1.101 44 D HN 0.442 nan 8.370 nan 0.000 0.493 45 I N 0.789 121.321 120.570 -0.063 0.000 2.865 45 I HA 0.355 4.538 4.170 0.021 0.000 0.302 45 I C -0.846 175.247 176.117 -0.041 0.000 1.140 45 I CA -0.827 60.449 61.300 -0.040 0.000 1.021 45 I CB 3.228 41.201 38.000 -0.045 0.000 1.233 45 I HN -0.307 nan 8.210 nan 0.000 0.427 46 I N 3.008 123.582 120.570 0.006 0.000 2.474 46 I HA 0.321 4.504 4.170 0.021 0.000 0.294 46 I C -0.369 175.817 176.117 0.116 0.000 1.005 46 I CA -0.445 60.872 61.300 0.028 0.000 1.113 46 I CB 2.009 40.017 38.000 0.013 0.000 1.289 46 I HN 0.592 nan 8.210 nan 0.000 0.436 47 E N 5.873 126.175 120.200 0.170 0.000 2.151 47 E HA 0.146 4.509 4.350 0.021 0.000 0.275 47 E C -1.627 175.148 176.600 0.291 0.000 0.936 47 E CA -0.744 55.804 56.400 0.247 0.000 0.777 47 E CB 1.272 31.165 29.700 0.322 0.000 1.108 47 E HN 0.497 nan 8.360 nan 0.000 0.401 48 W N 6.700 128.049 121.300 0.082 0.000 2.357 48 W HA 0.262 4.940 4.660 0.030 0.000 0.317 48 W C -0.588 175.918 176.519 -0.023 0.000 1.101 48 W CA -1.280 56.096 57.345 0.051 0.000 1.380 48 W CB 0.639 30.159 29.460 0.101 0.000 1.266 48 W HN 0.456 nan 8.180 nan 0.000 0.419 49 R N 5.567 126.137 120.500 0.117 0.000 3.268 49 R HA 0.025 4.377 4.340 0.021 0.000 0.217 49 R C 1.261 177.410 176.300 -0.252 0.000 1.568 49 R CA -0.087 55.977 56.100 -0.061 0.000 1.322 49 R CB 0.050 30.465 30.300 0.193 0.000 1.280 49 R HN 0.600 nan 8.270 nan 0.000 0.667 50 V N 2.186 121.609 119.914 -0.818 0.000 2.688 50 V HA -0.227 3.906 4.120 0.021 0.000 0.256 50 V C 1.628 177.518 176.094 -0.339 0.000 1.084 50 V CA 2.264 64.036 62.300 -0.881 0.000 1.103 50 V CB -0.215 30.858 31.823 -1.250 0.000 0.688 50 V HN 0.626 nan 8.190 nan 0.000 0.480 51 D N -1.064 118.986 120.400 -0.583 0.000 2.265 51 D HA -0.261 4.392 4.640 0.021 0.000 0.208 51 D C 1.803 177.818 176.300 -0.475 0.000 0.977 51 D CA 1.326 54.803 54.000 -0.872 0.000 0.871 51 D CB -0.469 39.496 40.800 -1.393 0.000 0.925 51 D HN 0.557 nan 8.370 nan 0.000 0.485 52 F N 0.229 120.092 119.950 -0.144 0.000 2.512 52 F HA 0.132 4.674 4.527 0.024 0.000 0.296 52 F C 0.934 176.813 175.800 0.132 0.000 1.110 52 F CA -0.338 57.660 58.000 -0.005 0.000 1.446 52 F CB -0.347 38.672 39.000 0.033 0.000 1.092 52 F HN -0.200 nan 8.300 nan 0.000 0.554 53 F N 3.232 123.299 119.950 0.194 0.000 2.571 53 F HA 0.015 4.558 4.527 0.026 0.000 0.384 53 F C 1.774 177.668 175.800 0.157 0.000 1.058 53 F CA -1.099 57.036 58.000 0.225 0.000 1.200 53 F CB 0.201 39.380 39.000 0.298 0.000 1.077 53 F HN 0.270 nan 8.300 nan 0.000 0.558 54 E N 3.018 123.039 120.200 -0.299 0.000 2.048 54 E HA -0.326 4.037 4.350 0.021 0.000 0.202 54 E C 0.448 176.818 176.600 -0.382 0.000 1.021 54 E CA 1.951 58.172 56.400 -0.299 0.000 0.825 54 E CB -0.480 29.071 29.700 -0.248 0.000 0.756 54 E HN 0.547 nan 8.360 nan 0.000 0.454 55 N N 0.811 119.050 118.700 -0.769 0.000 2.484 55 N HA 0.034 4.787 4.740 0.021 0.000 0.245 55 N C 0.778 176.226 175.510 -0.104 0.000 1.184 55 N CA 0.042 52.855 53.050 -0.395 0.000 0.884 55 N CB 1.059 39.364 38.487 -0.303 0.000 1.182 55 N HN 0.133 nan 8.380 nan 0.000 0.493 56 V N 0.070 120.007 119.914 0.040 0.000 2.720 56 V HA -0.155 3.978 4.120 0.021 0.000 0.256 56 V C 1.476 177.765 176.094 0.325 0.000 1.082 56 V CA 1.697 64.212 62.300 0.359 0.000 1.101 56 V CB -0.090 31.982 31.823 0.415 0.000 0.693 56 V HN 0.356 nan 8.190 nan 0.000 0.479 57 E N 0.295 120.571 120.200 0.127 0.000 2.427 57 E HA -0.064 4.299 4.350 0.021 0.000 0.196 57 E C 0.588 177.164 176.600 -0.040 0.000 1.028 57 E CA 0.165 56.509 56.400 -0.094 0.000 0.864 57 E CB -0.068 29.492 29.700 -0.234 0.000 0.813 57 E HN 0.553 nan 8.360 nan 0.000 0.514 58 N N 1.337 120.095 118.700 0.097 0.000 2.500 58 N HA 0.015 4.768 4.740 0.021 0.000 0.236 58 N C 0.411 176.045 175.510 0.206 0.000 1.022 58 N CA -0.115 53.002 53.050 0.111 0.000 0.935 58 N CB 0.740 39.277 38.487 0.083 0.000 1.147 58 N HN -0.050 nan 8.380 nan 0.000 0.512 59 I N 4.080 124.778 120.570 0.213 0.000 2.264 59 I HA -0.201 3.982 4.170 0.021 0.000 0.248 59 I C 1.821 178.015 176.117 0.129 0.000 1.111 59 I CA 1.606 63.026 61.300 0.201 0.000 1.382 59 I CB 0.080 38.190 38.000 0.182 0.000 1.060 59 I HN 0.520 nan 8.210 nan 0.000 0.418 60 K N -0.134 120.329 120.400 0.105 0.000 2.097 60 K HA -0.255 4.078 4.320 0.021 0.000 0.206 60 K C 2.095 178.729 176.600 0.056 0.000 1.049 60 K CA 1.826 58.154 56.287 0.069 0.000 0.933 60 K CB -0.231 32.312 32.500 0.072 0.000 0.717 60 K HN 0.495 nan 8.250 nan 0.000 0.442 61 E N 0.767 121.048 120.200 0.135 0.000 2.208 61 E HA -0.114 4.249 4.350 0.021 0.000 0.193 61 E C 1.786 178.536 176.600 0.251 0.000 0.988 61 E CA 0.467 56.987 56.400 0.201 0.000 0.828 61 E CB 0.274 30.137 29.700 0.272 0.000 0.763 61 E HN -0.015 nan 8.360 nan 0.000 0.478 62 V N 1.260 121.344 119.914 0.283 0.000 2.427 62 V HA -0.229 3.904 4.120 0.021 0.000 0.248 62 V C 2.117 178.253 176.094 0.070 0.000 1.051 62 V CA 1.956 64.414 62.300 0.264 0.000 1.048 62 V CB -0.349 31.650 31.823 0.294 0.000 0.666 62 V HN 0.222 nan 8.190 nan 0.000 0.456 63 K N 0.020 120.365 120.400 -0.092 0.000 2.057 63 K HA -0.211 4.122 4.320 0.021 0.000 0.206 63 K C 2.216 178.239 176.600 -0.962 0.000 1.050 63 K CA 1.608 57.654 56.287 -0.402 0.000 0.935 63 K CB -0.204 32.118 32.500 -0.296 0.000 0.715 63 K HN 0.545 nan 8.250 nan 0.000 0.439 64 E N 0.970 120.763 120.200 -0.677 0.000 2.070 64 E HA -0.216 4.147 4.350 0.021 0.000 0.197 64 E C 1.875 178.274 176.600 -0.334 0.000 1.004 64 E CA 1.536 57.614 56.400 -0.535 0.000 0.805 64 E CB 0.095 29.718 29.700 -0.127 0.000 0.744 64 E HN 0.051 nan 8.360 nan 0.000 0.451 65 V N 1.155 120.915 119.914 -0.256 0.000 2.358 65 V HA -0.241 3.892 4.120 0.021 0.000 0.246 65 V C 2.470 178.342 176.094 -0.370 0.000 1.047 65 V CA 1.520 63.634 62.300 -0.311 0.000 1.035 65 V CB -0.541 30.972 31.823 -0.516 0.000 0.658 65 V HN 0.336 nan 8.190 nan 0.000 0.452 66 L N -0.565 120.468 121.223 -0.317 0.000 2.046 66 L HA -0.168 4.185 4.340 0.021 0.000 0.208 66 L C 2.399 179.241 176.870 -0.047 0.000 1.077 66 L CA 2.091 56.820 54.840 -0.185 0.000 0.747 66 L CB -0.754 41.306 42.059 0.001 0.000 0.896 66 L HN 0.344 nan 8.230 nan 0.000 0.432 67 Y N 0.411 120.663 120.300 -0.080 0.000 2.089 67 Y HA -0.207 4.354 4.550 0.018 0.000 0.282 67 Y C 2.628 178.460 175.900 -0.113 0.000 1.139 67 Y CA 1.438 59.486 58.100 -0.085 0.000 1.123 67 Y CB -1.228 37.196 38.460 -0.061 0.000 0.980 67 Y HN 0.318 nan 8.280 nan 0.000 0.493 68 E N -0.400 119.850 120.200 0.082 0.000 2.118 68 E HA -0.199 4.164 4.350 0.021 0.000 0.195 68 E C 2.142 178.748 176.600 0.011 0.000 0.992 68 E CA 1.153 57.559 56.400 0.010 0.000 0.804 68 E CB -0.377 29.360 29.700 0.061 0.000 0.741 68 E HN 0.248 nan 8.360 nan 0.000 0.458 69 L N 1.178 122.373 121.223 -0.046 0.000 2.027 69 L HA -0.122 4.231 4.340 0.021 0.000 0.206 69 L C 2.138 178.996 176.870 -0.019 0.000 1.074 69 L CA 1.643 56.448 54.840 -0.057 0.000 0.745 69 L CB -0.257 41.629 42.059 -0.289 0.000 0.898 69 L HN -0.094 nan 8.230 nan 0.000 0.433 70 R N -0.694 119.776 120.500 -0.049 0.000 2.127 70 R HA -0.116 4.237 4.340 0.021 0.000 0.238 70 R C 2.529 178.767 176.300 -0.104 0.000 1.134 70 R CA 1.247 57.309 56.100 -0.063 0.000 0.975 70 R CB -1.162 29.094 30.300 -0.074 0.000 0.865 70 R HN 0.500 nan 8.270 nan 0.000 0.447 71 S N -0.289 115.322 115.700 -0.148 0.000 2.399 71 S HA -0.136 4.347 4.470 0.021 0.000 0.231 71 S C 1.514 175.983 174.600 -0.220 0.000 1.022 71 S CA 1.049 59.104 58.200 -0.242 0.000 0.983 71 S CB -0.071 62.900 63.200 -0.382 0.000 0.803 71 S HN 0.349 nan 8.310 nan 0.000 0.480 72 Y N 0.171 120.464 120.300 -0.012 0.000 2.490 72 Y HA 0.332 4.885 4.550 0.006 0.000 0.285 72 Y C 1.713 177.619 175.900 0.010 0.000 1.117 72 Y CA 0.086 58.185 58.100 -0.002 0.000 1.262 72 Y CB 0.138 38.582 38.460 -0.027 0.000 1.043 72 Y HN 0.282 nan 8.280 nan 0.000 0.553 73 I N -1.282 119.369 120.570 0.135 0.000 3.968 73 I HA -0.079 4.104 4.170 0.021 0.000 0.328 73 I C 1.746 177.932 176.117 0.115 0.000 1.290 73 I CA 0.428 61.784 61.300 0.093 0.000 1.163 73 I CB -1.203 36.826 38.000 0.048 0.000 1.024 73 I HN 0.328 nan 8.210 nan 0.000 0.413 74 H N 2.618 121.692 119.070 0.006 0.000 1.454 74 H HA -0.316 4.248 4.556 0.012 0.000 0.090 74 H C 0.291 175.617 175.328 -0.002 0.000 1.236 74 H CA 2.599 58.642 56.048 -0.008 0.000 1.900 74 H CB -0.307 29.447 29.762 -0.014 0.000 2.256 74 H HN 0.264 nan 8.280 nan 0.000 0.961 75 D N 0.753 121.314 120.400 0.270 0.000 2.894 75 D HA 0.299 4.952 4.640 0.021 0.000 0.273 75 D C 0.011 176.358 176.300 0.078 0.000 1.328 75 D CA -0.045 54.054 54.000 0.165 0.000 0.845 75 D CB -0.269 40.613 40.800 0.137 0.000 1.072 75 D HN 0.241 nan 8.370 nan 0.000 0.484 76 I N 1.575 122.184 120.570 0.065 0.000 2.336 76 I HA 0.221 4.404 4.170 0.021 0.000 0.292 76 I C -2.185 173.954 176.117 0.036 0.000 0.991 76 I CA -2.197 59.125 61.300 0.037 0.000 1.227 76 I CB 1.759 39.773 38.000 0.024 0.000 1.366 76 I HN -0.357 nan 8.210 nan 0.000 0.466 77 P HA -0.010 nan 4.420 nan 0.000 0.264 77 P C -0.954 176.377 177.300 0.053 0.000 1.183 77 P CA 0.010 63.133 63.100 0.038 0.000 0.763 77 P CB 0.433 32.148 31.700 0.026 0.000 0.807 78 L N 5.105 126.374 121.223 0.076 0.000 2.372 78 L HA 0.491 4.844 4.340 0.021 0.000 0.274 78 L C -1.351 175.617 176.870 0.163 0.000 0.988 78 L CA -0.898 54.013 54.840 0.118 0.000 0.833 78 L CB 1.415 43.547 42.059 0.123 0.000 1.236 78 L HN 0.103 nan 8.230 nan 0.000 0.410 79 L N 5.345 126.682 121.223 0.189 0.000 2.292 79 L HA 0.519 4.872 4.340 0.021 0.000 0.284 79 L C -1.298 175.755 176.870 0.305 0.000 1.065 79 L CA 0.169 55.142 54.840 0.222 0.000 0.806 79 L CB 0.977 43.163 42.059 0.210 0.000 1.175 79 L HN 0.615 nan 8.230 nan 0.000 0.431 80 F N 4.203 124.232 119.950 0.132 0.000 2.427 80 F HA 0.655 5.192 4.527 0.017 0.000 0.346 80 F C -0.513 175.317 175.800 0.050 0.000 1.120 80 F CA -0.057 58.004 58.000 0.102 0.000 1.033 80 F CB 1.335 40.380 39.000 0.076 0.000 1.126 80 F HN 0.544 nan 8.300 nan 0.000 0.462 81 T N 7.173 121.429 114.554 -0.496 0.000 2.937 81 T HA 0.270 4.633 4.350 0.021 0.000 0.297 81 T C -1.454 172.956 174.700 -0.484 0.000 0.991 81 T CA -0.346 61.552 62.100 -0.337 0.000 0.990 81 T CB 0.846 69.646 68.868 -0.113 0.000 0.991 81 T HN 0.468 nan 8.240 nan 0.000 0.440 82 F N 3.933 123.624 119.950 -0.433 0.000 2.334 82 F HA 0.641 5.181 4.527 0.021 0.000 0.367 82 F C 0.272 176.025 175.800 -0.078 0.000 1.115 82 F CA -1.093 56.734 58.000 -0.287 0.000 1.116 82 F CB 0.602 39.490 39.000 -0.187 0.000 1.230 82 F HN 0.326 nan 8.300 nan 0.000 0.484 83 R N 4.459 124.715 120.500 -0.406 0.000 2.216 83 R HA 0.279 4.632 4.340 0.021 0.000 0.332 83 R C -0.295 175.831 176.300 -0.289 0.000 1.056 83 R CA -0.166 55.776 56.100 -0.264 0.000 0.901 83 R CB 0.303 30.401 30.300 -0.338 0.000 1.039 83 R HN 0.697 nan 8.270 nan 0.000 0.456 84 S N 2.282 117.984 115.700 0.003 0.000 2.614 84 S HA 0.083 4.566 4.470 0.021 0.000 0.265 84 S C 1.252 175.801 174.600 -0.086 0.000 1.303 84 S CA -0.596 57.645 58.200 0.069 0.000 1.000 84 S CB 1.259 64.493 63.200 0.057 0.000 0.935 84 S HN 0.326 nan 8.310 nan 0.000 0.551 85 V N 1.638 121.516 119.914 -0.060 0.000 2.332 85 V HA -0.158 3.974 4.120 0.021 0.000 0.248 85 V C 2.533 178.549 176.094 -0.129 0.000 1.055 85 V CA 1.890 64.120 62.300 -0.118 0.000 1.038 85 V CB -0.969 30.806 31.823 -0.080 0.000 0.651 85 V HN 0.794 nan 8.190 nan 0.000 0.450 86 V N -0.093 119.772 119.914 -0.083 0.000 2.568 86 V HA -0.205 3.928 4.120 0.021 0.000 0.253 86 V C 1.682 177.755 176.094 -0.035 0.000 1.072 86 V CA 1.754 64.015 62.300 -0.065 0.000 1.084 86 V CB -0.579 31.215 31.823 -0.048 0.000 0.676 86 V HN 0.668 nan 8.190 nan 0.000 0.469 87 E N -0.755 119.416 120.200 -0.048 0.000 2.609 87 E HA 0.405 4.768 4.350 0.021 0.000 0.208 87 E C 1.219 177.681 176.600 -0.229 0.000 1.013 87 E CA 0.528 56.919 56.400 -0.017 0.000 1.093 87 E CB 0.592 30.331 29.700 0.064 0.000 1.129 87 E HN 0.536 nan 8.360 nan 0.000 0.450 88 G N 0.822 109.365 108.800 -0.427 0.000 2.179 88 G HA2 -0.225 3.747 3.960 0.021 0.000 0.220 88 G HA3 -0.225 3.747 3.960 0.021 0.000 0.220 88 G C 0.609 175.261 174.900 -0.413 0.000 0.990 88 G CA -0.399 44.331 45.100 -0.617 0.000 0.646 88 G HN 0.497 nan 8.290 nan 0.000 0.517 89 G N -0.556 108.029 108.800 -0.359 0.000 2.651 89 G HA2 0.499 4.472 3.960 0.021 0.000 0.260 89 G HA3 0.499 4.472 3.960 0.021 0.000 0.260 89 G C 0.510 175.194 174.900 -0.360 0.000 1.216 89 G CA 0.768 45.616 45.100 -0.420 0.000 0.913 89 G HN 0.350 nan 8.290 nan 0.000 0.535 90 E N -1.224 118.729 120.200 -0.411 0.000 2.421 90 E HA 0.124 4.487 4.350 0.021 0.000 0.209 90 E C 0.602 177.089 176.600 -0.190 0.000 0.871 90 E CA 0.316 56.550 56.400 -0.277 0.000 1.064 90 E CB 0.281 29.813 29.700 -0.281 0.000 1.075 90 E HN 0.380 nan 8.360 nan 0.000 0.513 91 K N 1.110 121.385 120.400 -0.208 0.000 2.227 91 K HA 0.293 4.626 4.320 0.021 0.000 0.280 91 K C -0.648 176.020 176.600 0.112 0.000 1.041 91 K CA -0.512 55.755 56.287 -0.033 0.000 0.905 91 K CB 1.680 34.194 32.500 0.023 0.000 1.068 91 K HN 0.116 nan 8.250 nan 0.000 0.470 92 L N 6.232 127.505 121.223 0.083 0.000 2.292 92 L HA 0.550 4.903 4.340 0.021 0.000 0.284 92 L C -0.581 176.350 176.870 0.102 0.000 1.065 92 L CA -0.484 54.406 54.840 0.083 0.000 0.806 92 L CB 0.426 42.494 42.059 0.015 0.000 1.175 92 L HN 0.687 nan 8.230 nan 0.000 0.431 93 I N 0.768 121.391 120.570 0.088 0.000 3.102 93 I HA 0.453 4.635 4.170 0.021 0.000 0.310 93 I C -0.461 175.667 176.117 0.018 0.000 1.246 93 I CA -0.770 60.552 61.300 0.037 0.000 0.979 93 I CB 2.062 40.064 38.000 0.004 0.000 1.267 93 I HN 0.559 nan 8.210 nan 0.000 0.451 94 S N 1.675 117.397 115.700 0.036 0.000 2.576 94 S HA 0.169 4.652 4.470 0.021 0.000 0.272 94 S C 1.083 175.714 174.600 0.053 0.000 1.352 94 S CA 0.124 58.348 58.200 0.040 0.000 1.021 94 S CB 0.855 64.090 63.200 0.059 0.000 0.887 94 S HN 0.880 nan 8.310 nan 0.000 0.542 95 R N 1.325 121.840 120.500 0.025 0.000 2.115 95 R HA -0.059 4.294 4.340 0.021 0.000 0.226 95 R C 1.530 177.875 176.300 0.076 0.000 1.100 95 R CA 1.477 57.590 56.100 0.022 0.000 0.980 95 R CB -0.369 29.924 30.300 -0.011 0.000 0.875 95 R HN 0.795 nan 8.270 nan 0.000 0.445 96 D N -0.405 120.034 120.400 0.065 0.000 2.149 96 D HA -0.194 4.459 4.640 0.021 0.000 0.201 96 D C 1.477 177.825 176.300 0.079 0.000 0.972 96 D CA 0.939 54.975 54.000 0.059 0.000 0.835 96 D CB -0.072 40.756 40.800 0.047 0.000 0.966 96 D HN 0.339 nan 8.370 nan 0.000 0.476 97 Y N -0.424 119.862 120.300 -0.024 0.000 2.337 97 Y HA -0.197 4.365 4.550 0.021 0.000 0.293 97 Y C 2.144 178.000 175.900 -0.074 0.000 1.123 97 Y CA 1.058 59.125 58.100 -0.055 0.000 1.201 97 Y CB -0.280 38.136 38.460 -0.075 0.000 1.011 97 Y HN -0.039 nan 8.280 nan 0.000 0.545 98 Y N 0.622 120.763 120.300 -0.265 0.000 2.207 98 Y HA -0.260 4.303 4.550 0.022 0.000 0.287 98 Y C 2.223 177.960 175.900 -0.271 0.000 1.156 98 Y CA 2.299 60.178 58.100 -0.368 0.000 1.182 98 Y CB -0.592 37.720 38.460 -0.246 0.000 0.979 98 Y HN 0.051 nan 8.280 nan 0.000 0.521 99 T N -0.718 113.777 114.554 -0.098 0.000 2.777 99 T HA -0.146 4.217 4.350 0.021 0.000 0.266 99 T C 1.733 176.297 174.700 -0.227 0.000 1.040 99 T CA 1.939 63.958 62.100 -0.135 0.000 1.141 99 T CB -0.546 68.308 68.868 -0.025 0.000 0.868 99 T HN 0.391 nan 8.240 nan 0.000 0.444 100 T N 2.475 116.882 114.554 -0.244 0.000 2.777 100 T HA -0.018 4.345 4.350 0.021 0.000 0.266 100 T C 1.896 176.398 174.700 -0.330 0.000 1.040 100 T CA 0.765 62.719 62.100 -0.244 0.000 1.141 100 T CB -0.438 68.340 68.868 -0.150 0.000 0.868 100 T HN 0.107 nan 8.240 nan 0.000 0.444 101 L N 2.149 123.029 121.223 -0.572 0.000 1.994 101 L HA -0.067 4.286 4.340 0.021 0.000 0.208 101 L C 2.013 178.733 176.870 -0.250 0.000 1.071 101 L CA 1.790 56.341 54.840 -0.481 0.000 0.745 101 L CB -0.824 40.849 42.059 -0.643 0.000 0.892 101 L HN 0.132 nan 8.230 nan 0.000 0.431 102 N N -0.184 118.358 118.700 -0.263 0.000 2.166 102 N HA -0.178 4.575 4.740 0.021 0.000 0.186 102 N C 1.772 177.236 175.510 -0.078 0.000 1.019 102 N CA 1.429 54.396 53.050 -0.139 0.000 0.856 102 N CB -0.142 38.204 38.487 -0.235 0.000 0.993 102 N HN 0.487 nan 8.380 nan 0.000 0.426 103 K N 0.955 121.303 120.400 -0.087 0.000 2.007 103 K HA -0.026 4.307 4.320 0.021 0.000 0.206 103 K C 1.827 178.490 176.600 0.104 0.000 1.047 103 K CA 0.754 57.058 56.287 0.028 0.000 0.937 103 K CB 0.054 32.404 32.500 -0.250 0.000 0.718 103 K HN 0.084 nan 8.250 nan 0.000 0.438 104 E N 0.838 121.015 120.200 -0.037 0.000 2.077 104 E HA -0.170 4.193 4.350 0.021 0.000 0.193 104 E C 2.032 178.611 176.600 -0.036 0.000 0.989 104 E CA 0.958 57.351 56.400 -0.011 0.000 0.800 104 E CB -0.081 29.591 29.700 -0.047 0.000 0.746 104 E HN 0.244 nan 8.360 nan 0.000 0.452 105 I N 0.972 121.445 120.570 -0.162 0.000 2.315 105 I HA -0.154 4.028 4.170 0.021 0.000 0.248 105 I C 2.275 178.274 176.117 -0.197 0.000 1.117 105 I CA 0.874 61.988 61.300 -0.311 0.000 1.404 105 I CB -1.158 36.317 38.000 -0.875 0.000 1.071 105 I HN -0.054 nan 8.210 nan 0.000 0.419 106 S N 1.153 116.794 115.700 -0.098 0.000 2.382 106 S HA -0.200 4.283 4.470 0.021 0.000 0.228 106 S C 1.771 176.336 174.600 -0.059 0.000 1.027 106 S CA 1.519 59.688 58.200 -0.051 0.000 0.991 106 S CB -0.417 62.793 63.200 0.016 0.000 0.823 106 S HN 0.445 nan 8.310 nan 0.000 0.469 107 N N 1.351 120.089 118.700 0.064 0.000 2.453 107 N HA -0.094 4.659 4.740 0.021 0.000 0.183 107 N C 1.666 177.183 175.510 0.010 0.000 1.041 107 N CA 1.591 54.676 53.050 0.058 0.000 0.900 107 N CB -0.406 38.243 38.487 0.271 0.000 0.961 107 N HN 0.572 nan 8.380 nan 0.000 0.443 108 T N -4.201 110.354 114.554 0.001 0.000 2.915 108 T HA 0.106 4.469 4.350 0.021 0.000 0.269 108 T C 1.627 176.320 174.700 -0.012 0.000 1.071 108 T CA 1.126 63.234 62.100 0.013 0.000 1.132 108 T CB -0.534 68.354 68.868 0.033 0.000 0.878 108 T HN 0.264 nan 8.240 nan 0.000 0.479 109 G N 1.060 109.838 108.800 -0.037 0.000 2.179 109 G HA2 -0.248 3.725 3.960 0.021 0.000 0.260 109 G HA3 -0.248 3.725 3.960 0.021 0.000 0.260 109 G C 0.726 175.608 174.900 -0.030 0.000 0.977 109 G CA 0.411 45.486 45.100 -0.042 0.000 0.641 109 G HN 0.567 nan 8.290 nan 0.000 0.533 110 L N 0.396 121.608 121.223 -0.020 0.000 2.446 110 L HA 0.277 4.630 4.340 0.021 0.000 0.219 110 L C 1.551 178.427 176.870 0.009 0.000 1.116 110 L CA 0.845 55.680 54.840 -0.008 0.000 0.844 110 L CB 0.003 42.073 42.059 0.019 0.000 0.970 110 L HN 0.390 nan 8.230 nan 0.000 0.457 111 V N -4.460 115.457 119.914 0.005 0.000 2.612 111 V HA 0.351 4.484 4.120 0.021 0.000 0.301 111 V C 0.187 176.308 176.094 0.044 0.000 1.046 111 V CA -0.662 61.668 62.300 0.049 0.000 0.946 111 V CB 1.981 33.840 31.823 0.060 0.000 1.003 111 V HN 0.023 nan 8.190 nan 0.000 0.459 112 D N 2.268 122.708 120.400 0.068 0.000 2.338 112 D HA 0.254 4.906 4.640 0.021 0.000 0.208 112 D C 0.036 176.380 176.300 0.074 0.000 0.997 112 D CA 0.946 54.980 54.000 0.056 0.000 0.880 112 D CB 0.858 41.690 40.800 0.053 0.000 0.980 112 D HN 0.459 nan 8.370 nan 0.000 0.509 113 L N 0.338 121.624 121.223 0.104 0.000 2.393 113 L HA 0.526 4.878 4.340 0.021 0.000 0.260 113 L C -0.714 176.250 176.870 0.157 0.000 1.002 113 L CA -0.669 54.243 54.840 0.120 0.000 0.818 113 L CB 3.041 45.172 42.059 0.120 0.000 1.369 113 L HN -0.229 nan 8.230 nan 0.000 0.412 114 I N 0.467 121.126 120.570 0.148 0.000 2.686 114 I HA 0.400 4.583 4.170 0.021 0.000 0.295 114 I C -1.598 174.606 176.117 0.145 0.000 1.114 114 I CA -0.390 61.014 61.300 0.175 0.000 1.038 114 I CB 2.120 40.212 38.000 0.153 0.000 1.238 114 I HN 0.651 nan 8.210 nan 0.000 0.420 115 D N 6.299 126.785 120.400 0.143 0.000 2.193 115 D HA 0.382 5.035 4.640 0.021 0.000 0.244 115 D C -1.536 174.855 176.300 0.152 0.000 1.064 115 D CA -0.042 54.041 54.000 0.139 0.000 0.845 115 D CB 2.169 43.049 40.800 0.134 0.000 1.148 115 D HN 0.278 nan 8.370 nan 0.000 0.464 116 V N 3.680 123.694 119.914 0.167 0.000 2.638 116 V HA 0.314 4.447 4.120 0.021 0.000 0.306 116 V C -0.765 175.455 176.094 0.209 0.000 1.052 116 V CA -0.718 61.723 62.300 0.236 0.000 0.885 116 V CB 1.875 33.802 31.823 0.173 0.000 0.999 116 V HN 0.510 nan 8.190 nan 0.000 0.424 117 E N 4.631 124.980 120.200 0.249 0.000 2.259 117 E HA 0.119 4.482 4.350 0.021 0.000 0.281 117 E C 0.584 177.222 176.600 0.065 0.000 1.037 117 E CA -0.312 56.170 56.400 0.138 0.000 0.854 117 E CB 1.801 31.572 29.700 0.119 0.000 1.051 117 E HN 0.681 nan 8.360 nan 0.000 0.409 118 L N 4.214 125.422 121.223 -0.025 0.000 1.978 118 L HA -0.249 4.104 4.340 0.021 0.000 0.218 118 L C 1.507 178.349 176.870 -0.046 0.000 1.075 118 L CA 1.946 56.725 54.840 -0.101 0.000 0.767 118 L CB -0.424 41.472 42.059 -0.271 0.000 0.890 118 L HN 0.604 nan 8.230 nan 0.000 0.434 119 F N -1.139 118.823 119.950 0.019 0.000 2.236 119 F HA -0.251 4.289 4.527 0.021 0.000 0.302 119 F C 2.426 178.211 175.800 -0.025 0.000 1.073 119 F CA 1.423 59.422 58.000 -0.002 0.000 1.336 119 F CB -0.923 38.075 39.000 -0.002 0.000 1.040 119 F HN 0.187 nan 8.300 nan 0.000 0.507 120 M N -0.166 119.508 119.600 0.123 0.000 2.260 120 M HA 0.064 4.557 4.480 0.021 0.000 0.261 120 M C 0.990 177.317 176.300 0.044 0.000 1.066 120 M CA 1.333 56.642 55.300 0.014 0.000 1.082 120 M CB -0.802 31.753 32.600 -0.075 0.000 1.388 120 M HN 0.193 nan 8.290 nan 0.000 0.419 121 G N -1.322 107.520 108.800 0.069 0.000 2.539 121 G HA2 -0.144 3.829 3.960 0.021 0.000 0.686 121 G HA3 -0.144 3.829 3.960 0.021 0.000 0.686 121 G C -0.301 174.629 174.900 0.049 0.000 1.258 121 G CA -0.344 44.791 45.100 0.059 0.000 0.846 121 G HN 0.189 nan 8.290 nan 0.000 0.647 122 D N 0.132 120.557 120.400 0.041 0.000 2.149 122 D HA -0.044 4.609 4.640 0.021 0.000 0.198 122 D C 2.269 178.588 176.300 0.033 0.000 0.990 122 D CA 1.825 55.845 54.000 0.034 0.000 0.839 122 D CB 0.097 40.914 40.800 0.028 0.000 0.948 122 D HN 0.687 nan 8.370 nan 0.000 0.460 123 E N 0.066 120.285 120.200 0.031 0.000 2.031 123 E HA -0.119 4.243 4.350 0.021 0.000 0.193 123 E C 2.293 178.913 176.600 0.034 0.000 0.994 123 E CA 0.835 57.251 56.400 0.027 0.000 0.800 123 E CB -0.020 29.693 29.700 0.022 0.000 0.752 123 E HN 0.107 nan 8.360 nan 0.000 0.447 124 V N 1.589 121.532 119.914 0.049 0.000 2.295 124 V HA -0.248 3.885 4.120 0.021 0.000 0.246 124 V C 2.315 178.457 176.094 0.080 0.000 1.049 124 V CA 1.510 63.856 62.300 0.076 0.000 1.024 124 V CB -0.414 31.477 31.823 0.114 0.000 0.648 124 V HN 0.240 nan 8.190 nan 0.000 0.447 125 I N 0.226 120.840 120.570 0.074 0.000 2.179 125 I HA -0.273 3.910 4.170 0.021 0.000 0.242 125 I C 2.312 178.450 176.117 0.036 0.000 1.088 125 I CA 2.110 63.448 61.300 0.063 0.000 1.357 125 I CB -0.425 37.606 38.000 0.052 0.000 1.051 125 I HN 0.343 nan 8.210 nan 0.000 0.409 126 D N 0.447 120.865 120.400 0.030 0.000 2.144 126 D HA -0.242 4.411 4.640 0.021 0.000 0.199 126 D C 2.143 178.454 176.300 0.019 0.000 0.984 126 D CA 1.180 55.193 54.000 0.022 0.000 0.834 126 D CB 0.083 40.898 40.800 0.024 0.000 0.955 126 D HN 0.296 nan 8.370 nan 0.000 0.465 127 E N -0.668 119.545 120.200 0.022 0.000 2.072 127 E HA -0.112 4.251 4.350 0.021 0.000 0.190 127 E C 1.999 178.620 176.600 0.036 0.000 0.982 127 E CA 0.617 57.027 56.400 0.018 0.000 0.803 127 E CB 0.236 29.931 29.700 -0.008 0.000 0.755 127 E HN 0.112 nan 8.360 nan 0.000 0.453 128 V N 0.513 120.445 119.914 0.030 0.000 2.358 128 V HA -0.213 3.920 4.120 0.021 0.000 0.246 128 V C 2.382 178.483 176.094 0.011 0.000 1.047 128 V CA 1.250 63.574 62.300 0.039 0.000 1.035 128 V CB -0.214 31.625 31.823 0.026 0.000 0.658 128 V HN 0.185 nan 8.190 nan 0.000 0.452 129 V N 0.628 120.511 119.914 -0.050 0.000 2.295 129 V HA -0.233 3.899 4.120 0.021 0.000 0.246 129 V C 2.368 178.298 176.094 -0.273 0.000 1.049 129 V CA 2.174 64.346 62.300 -0.213 0.000 1.024 129 V CB -0.874 30.850 31.823 -0.165 0.000 0.648 129 V HN 0.540 nan 8.190 nan 0.000 0.447 130 N N -0.296 118.358 118.700 -0.077 0.000 2.104 130 N HA -0.174 4.578 4.740 0.021 0.000 0.190 130 N C 1.592 177.140 175.510 0.064 0.000 1.024 130 N CA 1.513 54.566 53.050 0.005 0.000 0.853 130 N CB -0.476 38.047 38.487 0.060 0.000 1.008 130 N HN 0.512 nan 8.380 nan 0.000 0.424 131 F N 1.125 121.032 119.950 -0.072 0.000 2.367 131 F HA 0.162 4.702 4.527 0.022 0.000 0.298 131 F C 2.068 177.839 175.800 -0.048 0.000 1.094 131 F CA 0.567 58.539 58.000 -0.047 0.000 1.409 131 F CB -0.228 38.743 39.000 -0.047 0.000 1.064 131 F HN 0.004 nan 8.300 nan 0.000 0.528 132 A N -0.640 122.123 122.820 -0.095 0.000 1.897 132 A HA -0.173 4.160 4.320 0.021 0.000 0.215 132 A C 1.894 179.432 177.584 -0.076 0.000 1.181 132 A CA 1.747 53.701 52.037 -0.138 0.000 0.620 132 A CB -1.278 17.664 19.000 -0.097 0.000 0.821 132 A HN 0.612 nan 8.150 nan 0.000 0.443 133 H N -0.695 118.339 119.070 -0.060 0.000 2.457 133 H HA -0.007 4.561 4.556 0.020 0.000 0.294 133 H C 1.859 177.134 175.328 -0.089 0.000 1.064 133 H CA 0.720 56.736 56.048 -0.053 0.000 1.330 133 H CB 0.201 29.953 29.762 -0.016 0.000 1.395 133 H HN 0.250 nan 8.280 nan 0.000 0.541 134 K N 0.918 121.294 120.400 -0.041 0.000 2.063 134 K HA -0.109 4.224 4.320 0.021 0.000 0.208 134 K C 1.150 177.657 176.600 -0.155 0.000 1.048 134 K CA 1.091 57.307 56.287 -0.118 0.000 0.928 134 K CB 0.105 32.455 32.500 -0.251 0.000 0.713 134 K HN 0.239 nan 8.250 nan 0.000 0.442 135 K N 0.916 121.187 120.400 -0.216 0.000 2.437 135 K HA 0.068 4.401 4.320 0.021 0.000 0.205 135 K C -0.425 176.126 176.600 -0.081 0.000 1.026 135 K CA -0.030 56.153 56.287 -0.173 0.000 1.153 135 K CB 0.519 32.867 32.500 -0.254 0.000 0.863 135 K HN 0.184 nan 8.250 nan 0.000 0.502 136 E N 0.212 120.392 120.200 -0.034 0.000 2.476 136 E HA -0.165 4.198 4.350 0.021 0.000 0.251 136 E C -0.741 175.873 176.600 0.023 0.000 1.130 136 E CA 0.209 56.608 56.400 -0.001 0.000 0.736 136 E CB -1.405 28.284 29.700 -0.018 0.000 1.298 136 E HN -0.019 nan 8.360 nan 0.000 0.400 137 V N 1.097 121.039 119.914 0.047 0.000 2.481 137 V HA 0.211 4.344 4.120 0.021 0.000 0.286 137 V C 0.649 176.827 176.094 0.140 0.000 1.042 137 V CA -0.484 61.851 62.300 0.059 0.000 0.928 137 V CB 1.635 33.468 31.823 0.016 0.000 0.986 137 V HN 0.025 nan 8.190 nan 0.000 0.462 138 K N 3.086 123.555 120.400 0.116 0.000 2.174 138 K HA 0.583 4.915 4.320 0.021 0.000 0.275 138 K C -0.719 175.965 176.600 0.140 0.000 1.015 138 K CA -0.408 55.964 56.287 0.142 0.000 0.933 138 K CB 1.961 34.516 32.500 0.092 0.000 1.025 138 K HN 0.415 nan 8.250 nan 0.000 0.463 139 V N 4.194 124.207 119.914 0.164 0.000 2.495 139 V HA 0.423 4.556 4.120 0.021 0.000 0.298 139 V C 0.249 176.412 176.094 0.114 0.000 1.031 139 V CA -0.854 61.517 62.300 0.119 0.000 0.871 139 V CB 1.549 33.414 31.823 0.070 0.000 0.988 139 V HN 0.568 nan 8.190 nan 0.000 0.432 140 I N 5.455 126.092 120.570 0.113 0.000 2.331 140 I HA 0.444 4.627 4.170 0.021 0.000 0.292 140 I C -0.420 175.756 176.117 0.097 0.000 0.998 140 I CA -0.292 61.074 61.300 0.110 0.000 1.267 140 I CB 1.427 39.510 38.000 0.137 0.000 1.386 140 I HN 0.428 nan 8.210 nan 0.000 0.476 141 I N 5.953 126.567 120.570 0.072 0.000 2.339 141 I HA 0.263 4.445 4.170 0.021 0.000 0.290 141 I C 0.141 176.273 176.117 0.025 0.000 0.994 141 I CA -0.150 61.182 61.300 0.053 0.000 1.191 141 I CB 1.560 39.578 38.000 0.030 0.000 1.343 141 I HN 0.590 nan 8.210 nan 0.000 0.458 142 S N 5.721 121.441 115.700 0.033 0.000 2.566 142 S HA 0.557 5.040 4.470 0.021 0.000 0.298 142 S C -0.876 173.676 174.600 -0.082 0.000 1.083 142 S CA -0.828 57.359 58.200 -0.022 0.000 0.978 142 S CB 2.463 65.725 63.200 0.103 0.000 1.073 142 S HN 0.720 nan 8.310 nan 0.000 0.491 143 N N 0.869 119.410 118.700 -0.264 0.000 2.369 143 N HA 0.341 5.094 4.740 0.021 0.000 0.287 143 N C -2.135 173.164 175.510 -0.350 0.000 1.067 143 N CA -0.318 52.593 53.050 -0.231 0.000 0.888 143 N CB 1.561 39.865 38.487 -0.305 0.000 1.616 143 N HN 0.831 nan 8.380 nan 0.000 0.482 144 H N 0.469 119.561 119.070 0.037 0.000 2.600 144 H HA 0.351 4.919 4.556 0.020 0.000 0.357 144 H C -1.216 174.190 175.328 0.129 0.000 1.106 144 H CA -0.613 55.462 56.048 0.046 0.000 1.193 144 H CB 1.977 31.837 29.762 0.165 0.000 1.594 144 H HN 0.350 nan 8.280 nan 0.000 0.526 145 D N 2.678 123.144 120.400 0.109 0.000 2.473 145 D HA 0.112 4.765 4.640 0.021 0.000 0.253 145 D C -0.403 175.917 176.300 0.032 0.000 1.233 145 D CA -0.454 53.632 54.000 0.143 0.000 0.908 145 D CB 0.494 41.347 40.800 0.089 0.000 1.170 145 D HN 0.454 nan 8.370 nan 0.000 0.558 146 F N 2.184 122.176 119.950 0.071 0.000 2.797 146 F HA 0.208 4.747 4.527 0.020 0.000 0.302 146 F C 1.621 177.438 175.800 0.027 0.000 1.130 146 F CA 0.220 58.245 58.000 0.043 0.000 1.387 146 F CB 0.221 39.237 39.000 0.026 0.000 1.107 146 F HN 0.316 nan 8.300 nan 0.000 0.577 147 N N -0.997 117.794 118.700 0.152 0.000 2.382 147 N HA 0.081 4.834 4.740 0.021 0.000 0.200 147 N C 0.273 175.813 175.510 0.051 0.000 1.122 147 N CA -0.025 53.081 53.050 0.093 0.000 0.870 147 N CB 0.737 39.271 38.487 0.079 0.000 1.176 147 N HN 0.003 nan 8.380 nan 0.000 0.474 148 K N 0.290 120.714 120.400 0.041 0.000 2.509 148 K HA 0.366 4.698 4.320 0.021 0.000 0.266 148 K C -1.646 174.957 176.600 0.004 0.000 0.987 148 K CA -0.494 55.806 56.287 0.021 0.000 0.868 148 K CB 2.135 34.652 32.500 0.029 0.000 1.421 148 K HN -0.263 nan 8.250 nan 0.000 0.444 149 T N 3.991 118.543 114.554 -0.004 0.000 2.821 149 T HA 0.363 4.726 4.350 0.021 0.000 0.307 149 T C -2.604 172.092 174.700 -0.006 0.000 1.034 149 T CA -1.348 60.743 62.100 -0.015 0.000 0.953 149 T CB 1.363 70.216 68.868 -0.024 0.000 0.968 149 T HN 0.394 nan 8.240 nan 0.000 0.462 150 P HA 0.172 nan 4.420 nan 0.000 0.271 150 P C 0.045 177.342 177.300 -0.006 0.000 1.233 150 P CA -0.637 62.464 63.100 0.002 0.000 0.789 150 P CB 0.576 32.279 31.700 0.004 0.000 0.951 151 K N 1.623 122.021 120.400 -0.003 0.000 2.336 151 K HA -0.050 4.282 4.320 0.021 0.000 0.262 151 K C 1.540 178.135 176.600 -0.008 0.000 0.992 151 K CA 0.174 56.458 56.287 -0.004 0.000 0.927 151 K CB 0.171 32.670 32.500 -0.001 0.000 0.956 151 K HN 0.556 nan 8.250 nan 0.000 0.495 152 K N 1.250 121.648 120.400 -0.004 0.000 2.044 152 K HA -0.248 4.084 4.320 0.021 0.000 0.210 152 K C 1.090 177.681 176.600 -0.014 0.000 1.049 152 K CA 1.916 58.202 56.287 -0.002 0.000 0.927 152 K CB -0.085 32.423 32.500 0.014 0.000 0.713 152 K HN 0.360 nan 8.250 nan 0.000 0.443 153 E N 1.043 121.234 120.200 -0.016 0.000 2.085 153 E HA -0.175 4.188 4.350 0.021 0.000 0.194 153 E C 2.063 178.630 176.600 -0.055 0.000 0.994 153 E CA 1.660 58.037 56.400 -0.039 0.000 0.801 153 E CB -0.104 29.582 29.700 -0.024 0.000 0.743 153 E HN 0.441 nan 8.360 nan 0.000 0.453 154 E N 0.168 120.348 120.200 -0.034 0.000 2.107 154 E HA -0.069 4.294 4.350 0.021 0.000 0.191 154 E C 2.284 178.859 176.600 -0.042 0.000 0.982 154 E CA 0.568 56.949 56.400 -0.032 0.000 0.809 154 E CB -0.194 29.499 29.700 -0.012 0.000 0.756 154 E HN 0.364 nan 8.360 nan 0.000 0.459 155 I N 0.768 121.316 120.570 -0.038 0.000 2.142 155 I HA -0.236 3.947 4.170 0.021 0.000 0.240 155 I C 2.445 178.529 176.117 -0.055 0.000 1.078 155 I CA 0.801 62.076 61.300 -0.042 0.000 1.343 155 I CB -0.384 37.599 38.000 -0.029 0.000 1.046 155 I HN -0.082 nan 8.210 nan 0.000 0.405 156 V N 0.138 120.012 119.914 -0.068 0.000 2.332 156 V HA -0.338 3.795 4.120 0.021 0.000 0.248 156 V C 2.650 178.652 176.094 -0.153 0.000 1.055 156 V CA 2.329 64.560 62.300 -0.115 0.000 1.038 156 V CB -0.683 31.025 31.823 -0.192 0.000 0.651 156 V HN 0.491 nan 8.190 nan 0.000 0.450 157 S N -0.537 115.079 115.700 -0.140 0.000 2.370 157 S HA -0.233 4.249 4.470 0.021 0.000 0.226 157 S C 2.173 176.721 174.600 -0.086 0.000 1.033 157 S CA 1.741 59.870 58.200 -0.120 0.000 1.011 157 S CB -0.227 62.921 63.200 -0.087 0.000 0.852 157 S HN 0.586 nan 8.310 nan 0.000 0.457 158 R N 0.285 120.739 120.500 -0.077 0.000 2.066 158 R HA 0.049 4.402 4.340 0.021 0.000 0.232 158 R C 2.422 178.679 176.300 -0.072 0.000 1.131 158 R CA 1.571 57.623 56.100 -0.081 0.000 0.955 158 R CB -0.598 29.643 30.300 -0.099 0.000 0.851 158 R HN 0.417 nan 8.270 nan 0.000 0.432 159 L N -0.027 121.160 121.223 -0.060 0.000 2.079 159 L HA -0.248 4.105 4.340 0.021 0.000 0.210 159 L C 2.614 179.470 176.870 -0.024 0.000 1.081 159 L CA 0.943 55.763 54.840 -0.033 0.000 0.752 159 L CB -0.539 41.515 42.059 -0.009 0.000 0.896 159 L HN 0.331 nan 8.230 nan 0.000 0.433 160 C N -0.488 118.786 119.300 -0.045 0.000 2.446 160 C HA -0.146 4.326 4.460 0.021 0.000 0.277 160 C C 3.020 177.998 174.990 -0.020 0.000 1.275 160 C CA 0.743 59.742 59.018 -0.032 0.000 1.727 160 C CB -0.708 26.988 27.740 -0.074 0.000 2.010 160 C HN 0.482 nan 8.230 nan 0.000 0.486 161 R N 0.973 121.453 120.500 -0.033 0.000 2.083 161 R HA -0.069 4.284 4.340 0.021 0.000 0.237 161 R C 2.067 178.358 176.300 -0.015 0.000 1.137 161 R CA 1.883 57.969 56.100 -0.024 0.000 0.951 161 R CB -0.564 29.715 30.300 -0.036 0.000 0.851 161 R HN 0.500 nan 8.270 nan 0.000 0.434 162 M N -0.152 119.434 119.600 -0.024 0.000 2.149 162 M HA -0.230 4.263 4.480 0.021 0.000 0.261 162 M C 2.454 178.762 176.300 0.013 0.000 1.064 162 M CA 1.941 57.234 55.300 -0.011 0.000 1.102 162 M CB -0.283 32.306 32.600 -0.019 0.000 1.369 162 M HN 0.317 nan 8.290 nan 0.000 0.408 163 Q N 0.423 120.232 119.800 0.015 0.000 2.079 163 Q HA -0.182 4.171 4.340 0.021 0.000 0.200 163 Q C 1.736 177.754 176.000 0.030 0.000 0.974 163 Q CA 1.447 57.266 55.803 0.028 0.000 0.840 163 Q CB 0.097 28.852 28.738 0.028 0.000 0.898 163 Q HN 0.541 nan 8.270 nan 0.000 0.430 164 E N 0.217 120.431 120.200 0.022 0.000 2.110 164 E HA -0.172 4.191 4.350 0.021 0.000 0.193 164 E C 1.656 178.274 176.600 0.030 0.000 0.988 164 E CA 0.810 57.225 56.400 0.024 0.000 0.804 164 E CB -0.042 29.667 29.700 0.016 0.000 0.745 164 E HN 0.364 nan 8.360 nan 0.000 0.458 165 L N -0.080 121.160 121.223 0.028 0.000 2.675 165 L HA 0.049 4.401 4.340 0.021 0.000 0.238 165 L C 1.290 178.190 176.870 0.051 0.000 1.155 165 L CA 0.422 55.282 54.840 0.033 0.000 0.881 165 L CB -0.320 41.753 42.059 0.024 0.000 1.008 165 L HN 0.326 nan 8.230 nan 0.000 0.443 166 G N -0.190 108.650 108.800 0.067 0.000 2.143 166 G HA2 -0.271 3.701 3.960 0.021 0.000 0.249 166 G HA3 -0.271 3.701 3.960 0.021 0.000 0.249 166 G C 0.412 175.396 174.900 0.139 0.000 0.981 166 G CA -0.046 45.122 45.100 0.113 0.000 0.665 166 G HN 0.516 nan 8.290 nan 0.000 0.528 167 A N 0.280 123.154 122.820 0.091 0.000 2.524 167 A HA 0.465 4.797 4.320 0.021 0.000 0.250 167 A C 1.309 178.954 177.584 0.102 0.000 1.078 167 A CA 0.880 52.973 52.037 0.093 0.000 0.761 167 A CB 0.241 19.278 19.000 0.061 0.000 1.012 167 A HN 0.323 nan 8.150 nan 0.000 0.500 168 D N 1.364 121.842 120.400 0.129 0.000 2.219 168 D HA -0.013 4.640 4.640 0.021 0.000 0.205 168 D C -0.009 176.335 176.300 0.072 0.000 0.970 168 D CA 1.401 55.458 54.000 0.095 0.000 0.851 168 D CB 0.111 40.977 40.800 0.109 0.000 0.943 168 D HN 0.503 nan 8.370 nan 0.000 0.488 169 L N 1.239 122.510 121.223 0.079 0.000 2.573 169 L HA 0.280 4.633 4.340 0.021 0.000 0.260 169 L C -2.698 174.213 176.870 0.067 0.000 0.997 169 L CA -1.751 53.133 54.840 0.073 0.000 0.890 169 L CB 2.772 44.880 42.059 0.081 0.000 1.179 169 L HN -0.336 nan 8.230 nan 0.000 0.439 170 P HA 0.135 nan 4.420 nan 0.000 0.271 170 P C -1.053 176.265 177.300 0.030 0.000 1.216 170 P CA -0.177 62.942 63.100 0.032 0.000 0.776 170 P CB 0.825 32.538 31.700 0.023 0.000 0.881 171 K N 3.195 123.596 120.400 0.000 0.000 2.507 171 K HA 0.629 4.962 4.320 0.021 0.000 0.251 171 K C -1.720 174.811 176.600 -0.115 0.000 0.943 171 K CA -0.726 55.551 56.287 -0.018 0.000 0.794 171 K CB 1.379 33.889 32.500 0.017 0.000 1.188 171 K HN 0.417 nan 8.250 nan 0.000 0.428 172 I N 3.029 123.527 120.570 -0.121 0.000 2.569 172 I HA 0.527 4.710 4.170 0.021 0.000 0.290 172 I C -1.496 174.507 176.117 -0.189 0.000 1.088 172 I CA -0.574 60.612 61.300 -0.189 0.000 1.047 172 I CB 1.948 39.873 38.000 -0.124 0.000 1.237 172 I HN 0.837 nan 8.210 nan 0.000 0.421 173 A N 7.478 130.126 122.820 -0.287 0.000 2.331 173 A HA 0.796 5.129 4.320 0.021 0.000 0.320 173 A C -0.994 176.475 177.584 -0.192 0.000 1.138 173 A CA -0.467 51.441 52.037 -0.214 0.000 0.790 173 A CB 1.415 20.290 19.000 -0.207 0.000 1.206 173 A HN 0.655 nan 8.150 nan 0.000 0.470 174 V N -0.068 119.751 119.914 -0.158 0.000 3.074 174 V HA 0.900 5.033 4.120 0.021 0.000 0.314 174 V C -0.517 175.488 176.094 -0.147 0.000 1.117 174 V CA -1.036 61.184 62.300 -0.133 0.000 1.014 174 V CB 1.862 33.637 31.823 -0.079 0.000 1.057 174 V HN 0.954 nan 8.190 nan 0.000 0.438 175 M N 4.473 124.004 119.600 -0.114 0.000 2.227 175 M HA 0.725 5.218 4.480 0.021 0.000 0.335 175 M C -2.863 173.411 176.300 -0.043 0.000 1.053 175 M CA -2.278 52.969 55.300 -0.088 0.000 0.973 175 M CB 2.106 34.667 32.600 -0.064 0.000 1.623 175 M HN 0.633 nan 8.290 nan 0.000 0.434 176 P HA 0.304 nan 4.420 nan 0.000 0.286 176 P C -1.240 176.053 177.300 -0.012 0.000 1.261 176 P CA -0.179 62.906 63.100 -0.025 0.000 0.821 176 P CB 1.089 32.771 31.700 -0.030 0.000 1.013 177 Q N 1.125 120.920 119.800 -0.007 0.000 2.281 177 Q HA 0.145 4.498 4.340 0.021 0.000 0.215 177 Q C -0.015 175.983 176.000 -0.003 0.000 0.867 177 Q CA 0.220 56.023 55.803 -0.000 0.000 0.940 177 Q CB 0.172 28.912 28.738 0.003 0.000 1.111 177 Q HN 0.592 nan 8.270 nan 0.000 0.513 178 N N -2.290 116.405 118.700 -0.008 0.000 3.046 178 N HA 0.089 4.841 4.740 0.021 0.000 0.243 178 N C -0.431 175.069 175.510 -0.015 0.000 1.452 178 N CA -0.576 52.469 53.050 -0.009 0.000 0.882 178 N CB 0.523 39.006 38.487 -0.006 0.000 1.425 178 N HN -0.302 nan 8.380 nan 0.000 0.517 179 E N -0.109 120.082 120.200 -0.015 0.000 2.077 179 E HA -0.141 4.221 4.350 0.021 0.000 0.193 179 E C 1.145 177.729 176.600 -0.027 0.000 0.989 179 E CA 1.366 57.753 56.400 -0.021 0.000 0.800 179 E CB -0.042 29.647 29.700 -0.017 0.000 0.746 179 E HN 0.619 nan 8.360 nan 0.000 0.452 180 K N 1.159 121.546 120.400 -0.021 0.000 2.152 180 K HA -0.165 4.168 4.320 0.021 0.000 0.206 180 K C 1.162 177.745 176.600 -0.028 0.000 1.048 180 K CA 1.474 57.747 56.287 -0.023 0.000 0.933 180 K CB -0.369 32.123 32.500 -0.014 0.000 0.721 180 K HN 0.018 nan 8.250 nan 0.000 0.447 181 D N -0.338 120.046 120.400 -0.026 0.000 2.178 181 D HA -0.119 4.533 4.640 0.021 0.000 0.201 181 D C 1.794 178.068 176.300 -0.044 0.000 0.980 181 D CA 1.102 55.085 54.000 -0.029 0.000 0.842 181 D CB -0.025 40.760 40.800 -0.024 0.000 0.948 181 D HN 0.052 nan 8.370 nan 0.000 0.472 182 V N 0.838 120.721 119.914 -0.051 0.000 2.343 182 V HA -0.203 3.930 4.120 0.021 0.000 0.247 182 V C 2.565 178.600 176.094 -0.098 0.000 1.051 182 V CA 1.106 63.363 62.300 -0.071 0.000 1.036 182 V CB -0.403 31.379 31.823 -0.069 0.000 0.654 182 V HN 0.216 nan 8.190 nan 0.000 0.451 183 L N -0.565 120.604 121.223 -0.090 0.000 2.093 183 L HA -0.099 4.254 4.340 0.021 0.000 0.208 183 L C 2.470 179.290 176.870 -0.082 0.000 1.085 183 L CA 0.783 55.558 54.840 -0.108 0.000 0.755 183 L CB -0.718 41.297 42.059 -0.072 0.000 0.904 183 L HN 0.187 nan 8.230 nan 0.000 0.435 184 V N 0.290 120.173 119.914 -0.052 0.000 2.287 184 V HA -0.314 3.819 4.120 0.021 0.000 0.248 184 V C 2.450 178.521 176.094 -0.038 0.000 1.053 184 V CA 1.657 63.937 62.300 -0.033 0.000 1.027 184 V CB -0.516 31.294 31.823 -0.023 0.000 0.646 184 V HN 0.393 nan 8.190 nan 0.000 0.447 185 L N -0.191 120.998 121.223 -0.056 0.000 2.012 185 L HA -0.174 4.178 4.340 0.021 0.000 0.210 185 L C 2.326 179.156 176.870 -0.067 0.000 1.073 185 L CA 2.192 56.999 54.840 -0.056 0.000 0.748 185 L CB -0.728 41.291 42.059 -0.067 0.000 0.891 185 L HN 0.291 nan 8.230 nan 0.000 0.431 186 L N -0.122 121.021 121.223 -0.133 0.000 2.046 186 L HA -0.246 4.107 4.340 0.021 0.000 0.208 186 L C 2.627 179.458 176.870 -0.064 0.000 1.077 186 L CA 1.645 56.357 54.840 -0.213 0.000 0.747 186 L CB -0.526 41.209 42.059 -0.539 0.000 0.896 186 L HN 0.399 nan 8.230 nan 0.000 0.432 187 E N 0.435 120.614 120.200 -0.035 0.000 2.058 187 E HA -0.257 4.106 4.350 0.021 0.000 0.194 187 E C 2.209 178.855 176.600 0.077 0.000 0.997 187 E CA 1.348 57.776 56.400 0.047 0.000 0.801 187 E CB -0.007 29.710 29.700 0.030 0.000 0.746 187 E HN 0.452 nan 8.360 nan 0.000 0.450 188 A N 0.112 122.960 122.820 0.048 0.000 1.930 188 A HA -0.143 4.189 4.320 0.021 0.000 0.217 188 A C 2.371 180.012 177.584 0.095 0.000 1.175 188 A CA 1.875 53.949 52.037 0.061 0.000 0.627 188 A CB -0.863 18.150 19.000 0.022 0.000 0.815 188 A HN 0.333 nan 8.150 nan 0.000 0.443 189 T N 0.074 114.678 114.554 0.085 0.000 2.684 189 T HA -0.163 4.200 4.350 0.021 0.000 0.267 189 T C 1.948 176.765 174.700 0.195 0.000 1.036 189 T CA 1.466 63.638 62.100 0.119 0.000 1.148 189 T CB -0.411 68.507 68.868 0.083 0.000 0.863 189 T HN 0.658 nan 8.240 nan 0.000 0.436 190 N N 0.411 119.235 118.700 0.208 0.000 2.216 190 N HA -0.107 4.646 4.740 0.021 0.000 0.183 190 N C 2.035 177.697 175.510 0.253 0.000 1.017 190 N CA 0.939 54.133 53.050 0.241 0.000 0.861 190 N CB 0.041 38.676 38.487 0.247 0.000 0.986 190 N HN 0.528 nan 8.380 nan 0.000 0.428 191 E N 0.368 120.695 120.200 0.212 0.000 2.077 191 E HA -0.220 4.143 4.350 0.021 0.000 0.193 191 E C 2.035 178.803 176.600 0.281 0.000 0.989 191 E CA 1.025 57.556 56.400 0.219 0.000 0.800 191 E CB -0.017 29.817 29.700 0.222 0.000 0.746 191 E HN 0.209 nan 8.360 nan 0.000 0.452 192 M N 0.068 119.836 119.600 0.280 0.000 2.067 192 M HA -0.105 4.388 4.480 0.021 0.000 0.260 192 M C 1.914 178.356 176.300 0.238 0.000 1.069 192 M CA 1.532 57.000 55.300 0.281 0.000 1.117 192 M CB -0.630 32.084 32.600 0.190 0.000 1.334 192 M HN 0.294 nan 8.290 nan 0.000 0.407 193 F N 0.422 120.431 119.950 0.098 0.000 2.120 193 F HA -0.252 4.288 4.527 0.020 0.000 0.300 193 F C 1.950 177.773 175.800 0.039 0.000 1.095 193 F CA 1.989 60.028 58.000 0.065 0.000 1.249 193 F CB -0.179 38.859 39.000 0.064 0.000 0.995 193 F HN 0.119 nan 8.300 nan 0.000 0.480 194 K N -0.384 120.128 120.400 0.186 0.000 2.166 194 K HA 0.081 4.414 4.320 0.021 0.000 0.201 194 K C 1.911 178.466 176.600 -0.076 0.000 1.052 194 K CA 1.455 57.767 56.287 0.042 0.000 0.969 194 K CB 0.159 32.731 32.500 0.120 0.000 0.761 194 K HN 0.327 nan 8.250 nan 0.000 0.459 195 I N -1.348 119.163 120.570 -0.098 0.000 2.899 195 I HA -0.066 4.117 4.170 0.021 0.000 0.257 195 I C 1.432 177.323 176.117 -0.378 0.000 1.115 195 I CA 0.570 61.685 61.300 -0.309 0.000 1.451 195 I CB 0.044 37.730 38.000 -0.525 0.000 1.251 195 I HN 0.004 nan 8.210 nan 0.000 0.456 196 Y N 1.492 121.790 120.300 -0.003 0.000 2.503 196 Y HA 0.439 5.001 4.550 0.021 0.000 0.277 196 Y C 1.584 177.472 175.900 -0.020 0.000 1.102 196 Y CA -0.281 57.815 58.100 -0.007 0.000 1.261 196 Y CB -0.330 38.135 38.460 0.008 0.000 1.096 196 Y HN -0.056 nan 8.280 nan 0.000 0.546 197 A N 0.790 123.678 122.820 0.114 0.000 2.511 197 A HA 0.033 4.366 4.320 0.021 0.000 0.242 197 A C 0.663 178.229 177.584 -0.029 0.000 1.069 197 A CA 0.513 52.573 52.037 0.038 0.000 0.763 197 A CB -0.049 18.959 19.000 0.013 0.000 1.001 197 A HN 0.364 nan 8.150 nan 0.000 0.498 198 D N 0.207 120.599 120.400 -0.013 0.000 2.474 198 D HA 0.085 4.737 4.640 0.021 0.000 0.213 198 D C 0.665 176.946 176.300 -0.033 0.000 1.120 198 D CA 0.329 54.312 54.000 -0.028 0.000 0.836 198 D CB 0.242 41.040 40.800 -0.003 0.000 1.019 198 D HN 0.710 nan 8.370 nan 0.000 0.507 199 R N -0.662 119.825 120.500 -0.021 0.000 2.829 199 R HA 0.493 4.846 4.340 0.021 0.000 0.267 199 R C -3.151 173.158 176.300 0.015 0.000 1.051 199 R CA -1.317 54.778 56.100 -0.008 0.000 0.927 199 R CB -0.566 29.740 30.300 0.009 0.000 1.292 199 R HN -0.283 nan 8.270 nan 0.000 0.445 200 P HA 0.332 nan 4.420 nan 0.000 0.274 200 P C -0.364 176.992 177.300 0.092 0.000 1.231 200 P CA -0.379 62.772 63.100 0.086 0.000 0.790 200 P CB 0.422 32.170 31.700 0.081 0.000 0.951 201 I N -1.462 119.183 120.570 0.125 0.000 2.892 201 I HA 0.647 4.830 4.170 0.021 0.000 0.306 201 I C -0.929 175.250 176.117 0.104 0.000 1.078 201 I CA -1.469 59.895 61.300 0.107 0.000 1.032 201 I CB 2.287 40.357 38.000 0.116 0.000 1.229 201 I HN 0.087 nan 8.210 nan 0.000 0.435 202 I N 2.943 123.565 120.570 0.086 0.000 2.436 202 I HA 0.525 4.708 4.170 0.021 0.000 0.289 202 I C -0.435 175.723 176.117 0.068 0.000 1.010 202 I CA -0.298 61.057 61.300 0.092 0.000 1.098 202 I CB 2.196 40.273 38.000 0.128 0.000 1.266 202 I HN 0.820 nan 8.210 nan 0.000 0.434 203 T N 4.760 119.352 114.554 0.063 0.000 2.900 203 T HA 0.842 5.205 4.350 0.021 0.000 0.303 203 T C -0.739 173.977 174.700 0.028 0.000 1.142 203 T CA -0.827 61.289 62.100 0.026 0.000 1.007 203 T CB 2.291 71.170 68.868 0.019 0.000 1.156 203 T HN 0.541 nan 8.240 nan 0.000 0.490 204 M N 0.341 119.937 119.600 -0.006 0.000 2.465 204 M HA 0.620 5.113 4.480 0.021 0.000 0.284 204 M C -1.405 174.865 176.300 -0.049 0.000 1.212 204 M CA -0.756 54.539 55.300 -0.008 0.000 0.910 204 M CB 1.414 34.031 32.600 0.027 0.000 1.725 204 M HN 0.670 nan 8.290 nan 0.000 0.477 205 S N 2.637 118.308 115.700 -0.049 0.000 2.438 205 S HA 0.700 5.182 4.470 0.021 0.000 0.316 205 S C -0.227 174.338 174.600 -0.059 0.000 1.084 205 S CA -0.620 57.541 58.200 -0.065 0.000 1.107 205 S CB 0.494 63.656 63.200 -0.063 0.000 0.981 205 S HN 0.742 nan 8.310 nan 0.000 0.466 206 M N 3.535 123.082 119.600 -0.088 0.000 2.157 206 M HA 0.305 4.798 4.480 0.021 0.000 0.304 206 M C 0.757 177.032 176.300 -0.042 0.000 1.171 206 M CA 0.252 55.504 55.300 -0.082 0.000 1.157 206 M CB 0.662 33.158 32.600 -0.173 0.000 1.403 206 M HN 1.082 nan 8.290 nan 0.000 0.473 207 S N -0.381 115.311 115.700 -0.014 0.000 3.914 207 S HA -0.129 4.354 4.470 0.021 0.000 0.674 207 S C 0.639 175.243 174.600 0.007 0.000 1.528 207 S CA -0.186 58.019 58.200 0.008 0.000 1.636 207 S CB -1.612 61.593 63.200 0.008 0.000 0.356 207 S HN 1.123 nan 8.310 nan 0.000 1.280 208 G N 0.843 109.651 108.800 0.012 0.000 2.469 208 G HA2 -0.213 3.760 3.960 0.021 0.000 0.220 208 G HA3 -0.213 3.760 3.960 0.021 0.000 0.220 208 G C 1.371 176.272 174.900 0.001 0.000 1.136 208 G CA 1.479 46.585 45.100 0.010 0.000 0.759 208 G HN 1.109 nan 8.290 nan 0.000 0.562 209 M N 0.787 120.386 119.600 -0.003 0.000 2.159 209 M HA 0.046 4.539 4.480 0.021 0.000 0.263 209 M C 2.213 178.502 176.300 -0.019 0.000 1.063 209 M CA 1.775 57.069 55.300 -0.010 0.000 1.110 209 M CB -0.022 32.572 32.600 -0.010 0.000 1.374 209 M HN 0.189 nan 8.290 nan 0.000 0.411 210 G N -1.151 107.636 108.800 -0.022 0.000 3.284 210 G HA2 0.163 4.136 3.960 0.021 0.000 0.236 210 G HA3 0.163 4.136 3.960 0.021 0.000 0.236 210 G C 1.084 175.969 174.900 -0.025 0.000 1.158 210 G CA -0.088 44.992 45.100 -0.033 0.000 0.774 210 G HN 0.328 nan 8.290 nan 0.000 0.545 211 V N 1.102 121.009 119.914 -0.010 0.000 2.546 211 V HA -0.237 3.896 4.120 0.021 0.000 0.254 211 V C 2.519 178.612 176.094 -0.001 0.000 1.076 211 V CA 1.619 63.921 62.300 0.003 0.000 1.087 211 V CB -0.381 31.448 31.823 0.010 0.000 0.674 211 V HN 0.592 nan 8.190 nan 0.000 0.470 212 I N 1.118 121.678 120.570 -0.016 0.000 2.335 212 I HA -0.269 3.913 4.170 0.021 0.000 0.251 212 I C 2.534 178.633 176.117 -0.030 0.000 1.129 212 I CA 1.931 63.218 61.300 -0.022 0.000 1.402 212 I CB -0.087 37.885 38.000 -0.045 0.000 1.069 212 I HN 0.570 nan 8.210 nan 0.000 0.424 213 S N 0.418 116.090 115.700 -0.045 0.000 2.507 213 S HA -0.109 4.374 4.470 0.021 0.000 0.235 213 S C 1.874 176.476 174.600 0.002 0.000 0.988 213 S CA 0.482 58.654 58.200 -0.048 0.000 0.944 213 S CB -0.437 62.728 63.200 -0.057 0.000 0.762 213 S HN 0.551 nan 8.310 nan 0.000 0.526 214 R N 0.094 120.607 120.500 0.020 0.000 2.280 214 R HA 0.379 4.732 4.340 0.021 0.000 0.195 214 R C 1.527 177.855 176.300 0.047 0.000 0.935 214 R CA 0.409 56.538 56.100 0.048 0.000 1.033 214 R CB -0.122 30.215 30.300 0.062 0.000 0.964 214 R HN 0.428 nan 8.270 nan 0.000 0.489 215 L N -0.395 120.852 121.223 0.040 0.000 2.470 215 L HA 0.100 4.453 4.340 0.021 0.000 0.219 215 L C 1.748 178.654 176.870 0.060 0.000 1.071 215 L CA 0.098 54.965 54.840 0.045 0.000 0.850 215 L CB 0.288 42.370 42.059 0.039 0.000 1.040 215 L HN 0.231 nan 8.230 nan 0.000 0.475 216 C N -1.193 118.154 119.300 0.079 0.000 2.492 216 C HA 0.432 4.905 4.460 0.021 0.000 0.317 216 C C 2.230 177.317 174.990 0.162 0.000 1.347 216 C CA -0.513 58.593 59.018 0.147 0.000 1.759 216 C CB -1.410 26.475 27.740 0.241 0.000 2.127 216 C HN 0.440 nan 8.230 nan 0.000 0.579 217 G N 0.964 109.815 108.800 0.084 0.000 2.450 217 G HA2 -0.225 3.748 3.960 0.021 0.000 0.220 217 G HA3 -0.225 3.748 3.960 0.021 0.000 0.220 217 G C 1.631 176.521 174.900 -0.016 0.000 1.130 217 G CA 1.089 46.217 45.100 0.048 0.000 0.760 217 G HN 0.729 nan 8.290 nan 0.000 0.557 218 E N -0.254 119.943 120.200 -0.006 0.000 2.106 218 E HA -0.090 4.272 4.350 0.021 0.000 0.192 218 E C 2.312 178.819 176.600 -0.154 0.000 0.984 218 E CA 0.576 56.949 56.400 -0.046 0.000 0.806 218 E CB -0.029 29.687 29.700 0.025 0.000 0.750 218 E HN 0.341 nan 8.360 nan 0.000 0.458 219 I N -0.059 120.410 120.570 -0.169 0.000 2.400 219 I HA -0.134 4.049 4.170 0.021 0.000 0.248 219 I C 1.690 177.453 176.117 -0.590 0.000 1.109 219 I CA 1.083 62.148 61.300 -0.392 0.000 1.425 219 I CB -0.827 36.871 38.000 -0.503 0.000 1.094 219 I HN 0.149 nan 8.210 nan 0.000 0.425 220 F N 0.515 120.335 119.950 -0.217 0.000 2.569 220 F HA 0.257 4.796 4.527 0.020 0.000 0.295 220 F C 1.950 177.519 175.800 -0.385 0.000 1.115 220 F CA 0.923 58.785 58.000 -0.230 0.000 1.450 220 F CB -0.025 38.908 39.000 -0.113 0.000 1.107 220 F HN 0.237 nan 8.300 nan 0.000 0.563 221 G N -0.888 107.670 108.800 -0.404 0.000 2.336 221 G HA2 -0.221 3.752 3.960 0.021 0.000 0.194 221 G HA3 -0.221 3.752 3.960 0.021 0.000 0.194 221 G C 0.356 175.227 174.900 -0.049 0.000 0.999 221 G CA -0.033 44.723 45.100 -0.574 0.000 0.669 221 G HN 0.229 nan 8.290 nan 0.000 0.482 222 S N 1.072 116.777 115.700 0.008 0.000 2.498 222 S HA 0.569 5.051 4.470 0.021 0.000 0.281 222 S C 1.579 176.210 174.600 0.052 0.000 1.265 222 S CA 0.932 59.168 58.200 0.059 0.000 1.071 222 S CB 1.021 64.254 63.200 0.055 0.000 0.894 222 S HN 1.466 nan 8.310 nan 0.000 0.491 223 A N 4.908 127.774 122.820 0.076 0.000 2.169 223 A HA 0.384 4.717 4.320 0.021 0.000 0.212 223 A C 0.512 178.105 177.584 0.015 0.000 1.153 223 A CA 0.204 52.279 52.037 0.063 0.000 0.756 223 A CB -0.137 18.916 19.000 0.088 0.000 0.813 223 A HN 0.799 nan 8.150 nan 0.000 0.471 224 L N -1.717 119.504 121.223 -0.003 0.000 2.505 224 L HA 0.583 4.935 4.340 0.021 0.000 0.259 224 L C -1.119 175.698 176.870 -0.088 0.000 0.952 224 L CA -0.340 54.451 54.840 -0.083 0.000 0.840 224 L CB 2.395 44.380 42.059 -0.123 0.000 1.358 224 L HN -0.012 nan 8.230 nan 0.000 0.409 225 T N 2.871 117.333 114.554 -0.154 0.000 2.893 225 T HA 0.614 4.977 4.350 0.021 0.000 0.293 225 T C -1.260 173.332 174.700 -0.180 0.000 1.027 225 T CA -0.239 61.825 62.100 -0.061 0.000 0.988 225 T CB 0.724 69.602 68.868 0.016 0.000 1.043 225 T HN 0.309 nan 8.240 nan 0.000 0.461 226 F N 2.381 122.364 119.950 0.056 0.000 2.408 226 F HA 0.647 5.188 4.527 0.023 0.000 0.344 226 F C 1.119 176.967 175.800 0.079 0.000 1.112 226 F CA -0.277 57.761 58.000 0.064 0.000 1.096 226 F CB 1.757 40.798 39.000 0.068 0.000 1.129 226 F HN 0.697 nan 8.300 nan 0.000 0.486 227 G N 1.164 110.107 108.800 0.239 0.000 2.524 227 G HA2 0.687 4.660 3.960 0.021 0.000 0.310 227 G HA3 0.687 4.660 3.960 0.021 0.000 0.310 227 G C -1.580 173.476 174.900 0.259 0.000 1.279 227 G CA -0.915 44.328 45.100 0.239 0.000 0.974 227 G HN 0.859 nan 8.290 nan 0.000 0.484 228 A N 0.467 123.433 122.820 0.243 0.000 2.303 228 A HA 0.790 5.123 4.320 0.021 0.000 0.317 228 A C 1.136 178.917 177.584 0.330 0.000 1.149 228 A CA 0.325 52.490 52.037 0.214 0.000 0.822 228 A CB 1.310 20.390 19.000 0.133 0.000 1.131 228 A HN 1.538 nan 8.150 nan 0.000 0.493 229 A N 1.491 124.471 122.820 0.267 0.000 1.843 229 A HA 0.140 4.473 4.320 0.021 0.000 0.213 229 A C 1.813 179.503 177.584 0.177 0.000 1.239 229 A CA 1.547 53.788 52.037 0.339 0.000 0.606 229 A CB -0.289 18.824 19.000 0.187 0.000 0.903 229 A HN 0.786 nan 8.150 nan 0.000 0.455 230 K N -1.037 119.420 120.400 0.094 0.000 2.325 230 K HA 0.166 4.498 4.320 0.021 0.000 0.203 230 K C 0.236 176.852 176.600 0.026 0.000 1.128 230 K CA 0.783 57.097 56.287 0.046 0.000 0.931 230 K CB 0.443 32.957 32.500 0.024 0.000 1.125 230 K HN 0.535 nan 8.250 nan 0.000 0.487 231 S N -0.040 115.667 115.700 0.010 0.000 2.599 231 S HA 0.448 4.930 4.470 0.021 0.000 0.287 231 S C -0.214 174.386 174.600 0.000 0.000 1.105 231 S CA -1.007 57.190 58.200 -0.006 0.000 0.899 231 S CB 2.035 65.210 63.200 -0.041 0.000 1.100 231 S HN -0.134 nan 8.310 nan 0.000 0.482 232 V N 2.826 122.749 119.914 0.015 0.000 2.740 232 V HA 0.231 4.363 4.120 0.021 0.000 0.303 232 V C 1.557 177.669 176.094 0.030 0.000 1.054 232 V CA 0.792 63.115 62.300 0.038 0.000 1.106 232 V CB 1.233 33.088 31.823 0.053 0.000 0.957 232 V HN 1.184 nan 8.190 nan 0.000 0.486 233 S N 2.687 118.420 115.700 0.055 0.000 2.511 233 S HA 0.552 5.035 4.470 0.021 0.000 0.214 233 S C 0.352 175.014 174.600 0.102 0.000 0.997 233 S CA 0.321 58.571 58.200 0.084 0.000 0.908 233 S CB 0.464 63.707 63.200 0.071 0.000 0.803 233 S HN 1.247 nan 8.310 nan 0.000 0.504 234 A N 1.746 124.620 122.820 0.090 0.000 2.574 234 A HA 0.737 5.069 4.320 0.021 0.000 0.297 234 A C -3.286 174.362 177.584 0.106 0.000 1.062 234 A CA -1.695 50.413 52.037 0.119 0.000 0.686 234 A CB 0.807 19.844 19.000 0.062 0.000 1.285 234 A HN 0.157 nan 8.150 nan 0.000 0.403 235 P HA 0.368 nan 4.420 nan 0.000 0.267 235 P C 0.987 178.319 177.300 0.052 0.000 1.205 235 P CA 1.722 64.878 63.100 0.093 0.000 0.765 235 P CB 0.931 32.702 31.700 0.117 0.000 0.828 236 G N 2.237 111.066 108.800 0.050 0.000 2.238 236 G HA2 -0.187 3.786 3.960 0.021 0.000 0.217 236 G HA3 -0.187 3.786 3.960 0.021 0.000 0.217 236 G C 0.066 174.997 174.900 0.052 0.000 0.996 236 G CA -0.082 45.041 45.100 0.039 0.000 0.632 236 G HN 0.731 nan 8.290 nan 0.000 0.503 237 Q N 1.399 121.241 119.800 0.070 0.000 2.337 237 Q HA 0.572 4.925 4.340 0.021 0.000 0.270 237 Q C 0.928 176.974 176.000 0.078 0.000 1.002 237 Q CA 0.193 56.051 55.803 0.092 0.000 0.888 237 Q CB 1.005 29.821 28.738 0.130 0.000 1.222 237 Q HN 0.918 nan 8.270 nan 0.000 0.400 238 I N -1.302 119.314 120.570 0.077 0.000 3.204 238 I HA 0.456 4.639 4.170 0.021 0.000 0.313 238 I C 0.146 176.307 176.117 0.072 0.000 1.082 238 I CA -1.271 60.063 61.300 0.057 0.000 1.033 238 I CB 1.516 39.538 38.000 0.038 0.000 1.304 238 I HN 0.752 nan 8.210 nan 0.000 0.536 239 S N 1.499 117.220 115.700 0.035 0.000 2.560 239 S HA 0.049 4.532 4.470 0.021 0.000 0.284 239 S C 0.865 175.477 174.600 0.020 0.000 1.327 239 S CA -0.274 57.937 58.200 0.019 0.000 1.055 239 S CB 0.302 63.456 63.200 -0.076 0.000 0.868 239 S HN 0.732 nan 8.310 nan 0.000 0.506 240 F N 2.674 122.640 119.950 0.027 0.000 2.202 240 F HA 0.005 4.542 4.527 0.017 0.000 0.301 240 F C 1.840 177.647 175.800 0.012 0.000 1.082 240 F CA 1.135 59.149 58.000 0.023 0.000 1.313 240 F CB -0.657 38.357 39.000 0.024 0.000 1.024 240 F HN 0.583 nan 8.300 nan 0.000 0.495 241 K N 0.719 120.647 120.400 -0.786 0.000 2.057 241 K HA -0.153 4.180 4.320 0.021 0.000 0.207 241 K C 1.977 178.456 176.600 -0.202 0.000 1.049 241 K CA 1.976 57.948 56.287 -0.526 0.000 0.931 241 K CB -0.405 31.755 32.500 -0.567 0.000 0.714 241 K HN 0.458 nan 8.250 nan 0.000 0.440 242 E N 0.770 120.879 120.200 -0.153 0.000 2.107 242 E HA -0.158 4.205 4.350 0.021 0.000 0.191 242 E C 1.979 178.564 176.600 -0.025 0.000 0.982 242 E CA 0.522 56.880 56.400 -0.070 0.000 0.809 242 E CB -0.039 29.629 29.700 -0.053 0.000 0.756 242 E HN 0.085 nan 8.360 nan 0.000 0.459 243 L N 1.761 122.983 121.223 -0.001 0.000 2.042 243 L HA -0.209 4.143 4.340 0.021 0.000 0.210 243 L C 1.875 178.764 176.870 0.033 0.000 1.076 243 L CA 1.891 56.752 54.840 0.036 0.000 0.749 243 L CB -0.591 41.515 42.059 0.078 0.000 0.893 243 L HN 0.032 nan 8.230 nan 0.000 0.432 244 N N -1.166 117.554 118.700 0.033 0.000 2.120 244 N HA -0.216 4.537 4.740 0.021 0.000 0.188 244 N C 1.984 177.500 175.510 0.011 0.000 1.024 244 N CA 1.601 54.670 53.050 0.032 0.000 0.852 244 N CB -0.102 38.415 38.487 0.049 0.000 1.003 244 N HN 0.596 nan 8.380 nan 0.000 0.424 245 S N -0.772 114.926 115.700 -0.004 0.000 2.383 245 S HA -0.072 4.411 4.470 0.021 0.000 0.227 245 S C 2.049 176.654 174.600 0.009 0.000 1.026 245 S CA 1.133 59.332 58.200 -0.002 0.000 0.981 245 S CB -0.703 62.489 63.200 -0.014 0.000 0.818 245 S HN 0.120 nan 8.310 nan 0.000 0.472 246 V N 2.421 122.342 119.914 0.011 0.000 2.358 246 V HA -0.093 4.040 4.120 0.021 0.000 0.246 246 V C 2.580 178.693 176.094 0.031 0.000 1.047 246 V CA 1.642 63.954 62.300 0.021 0.000 1.035 246 V CB -0.944 30.892 31.823 0.021 0.000 0.658 246 V HN 0.447 nan 8.190 nan 0.000 0.452 247 L N 0.242 121.484 121.223 0.031 0.000 2.046 247 L HA -0.182 4.171 4.340 0.021 0.000 0.208 247 L C 2.498 179.399 176.870 0.053 0.000 1.077 247 L CA 1.514 56.377 54.840 0.038 0.000 0.747 247 L CB -0.756 41.316 42.059 0.022 0.000 0.896 247 L HN 0.394 nan 8.230 nan 0.000 0.432 248 N N 0.155 118.876 118.700 0.036 0.000 2.120 248 N HA -0.179 4.574 4.740 0.021 0.000 0.188 248 N C 1.756 177.314 175.510 0.080 0.000 1.024 248 N CA 1.044 54.124 53.050 0.050 0.000 0.852 248 N CB -0.415 38.086 38.487 0.022 0.000 1.003 248 N HN 0.158 nan 8.380 nan 0.000 0.424 249 L N 1.002 122.256 121.223 0.052 0.000 2.079 249 L HA -0.025 4.328 4.340 0.021 0.000 0.210 249 L C 1.762 178.662 176.870 0.049 0.000 1.081 249 L CA 1.439 56.305 54.840 0.043 0.000 0.752 249 L CB -0.460 41.616 42.059 0.028 0.000 0.896 249 L HN 0.129 nan 8.230 nan 0.000 0.433 250 L N -1.568 119.691 121.223 0.059 0.000 2.418 250 L HA -0.103 4.250 4.340 0.021 0.000 0.218 250 L C 2.349 179.258 176.870 0.065 0.000 1.125 250 L CA 0.682 55.553 54.840 0.051 0.000 0.835 250 L CB -0.652 41.437 42.059 0.051 0.000 0.953 250 L HN 0.400 nan 8.230 nan 0.000 0.454 251 H N 1.845 120.913 119.070 -0.003 0.000 2.428 251 H HA -0.130 4.441 4.556 0.026 0.000 0.296 251 H C 1.800 177.124 175.328 -0.007 0.000 1.062 251 H CA 1.460 57.505 56.048 -0.005 0.000 1.350 251 H CB 0.288 30.049 29.762 -0.001 0.000 1.403 251 H HN 0.215 nan 8.280 nan 0.000 0.533 252 K N 0.159 120.566 120.400 0.011 0.000 2.410 252 K HA 0.172 4.504 4.320 0.021 0.000 0.200 252 K C 0.182 176.759 176.600 -0.039 0.000 1.023 252 K CA 0.100 56.364 56.287 -0.037 0.000 1.149 252 K CB 0.290 32.802 32.500 0.019 0.000 0.859 252 K HN 0.231 nan 8.250 nan 0.000 0.514 253 S N 0.000 115.677 115.700 -0.039 0.000 2.498 253 S HA 0.000 4.483 4.470 0.021 0.000 0.327 253 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 253 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 253 S HN 0.000 nan 8.310 nan 0.000 0.517