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 3dnm_1_C DATA FIRST_RESID 14 DATA SEQUENCE TKMDPRDFLQ LLKINAEKAX XXXPLDQKRA GMEALCERFP RAEGVELTLT DATA SEQUENCE DLGGVPCIRQ ATDGAGAAHI LYFHGGGYIS GSPSTHLVLT TQLAKQSSAT DATA SEQUENCE LWSLDYRLAP ENPFPAAVDD CVAAYRALLK TAGSADRIII AGDSAGGGLT DATA SEQUENCE TASMLKAKED GLPMPAGLVM LSPFVDLTLS RWSNSNLADR DFLAEPDTLG DATA SEQUENCE EMSELYVGGE DRKNPLISPV YADLSGLPEM LIHVGSEEAL LSDSTTLAER DATA SEQUENCE AGAAGVSVEL KIWPDMPHVF QMYGKFVNAA DISIKEICHW ISARI 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.676 174.700 -0.041 0.000 1.109 14 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 14 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 15 K N 3.568 123.953 120.400 -0.024 0.000 2.154 15 K HA 0.640 4.959 4.320 -0.002 0.000 0.264 15 K C 0.738 177.346 176.600 0.014 0.000 1.008 15 K CA -0.308 55.969 56.287 -0.016 0.000 0.937 15 K CB 0.525 33.023 32.500 -0.004 0.000 1.002 15 K HN 0.597 nan 8.250 nan 0.000 0.469 16 M N 0.663 120.288 119.600 0.043 0.000 2.159 16 M HA 0.127 4.606 4.480 -0.002 0.000 0.293 16 M C 0.216 176.570 176.300 0.089 0.000 1.186 16 M CA -0.377 54.979 55.300 0.094 0.000 1.073 16 M CB 0.568 33.285 32.600 0.195 0.000 1.419 16 M HN 0.507 nan 8.290 nan 0.000 0.490 17 D N 0.917 121.380 120.400 0.105 0.000 2.280 17 D HA 0.196 4.835 4.640 -0.002 0.000 0.243 17 D C -2.043 174.335 176.300 0.130 0.000 1.129 17 D CA -1.788 52.267 54.000 0.091 0.000 0.848 17 D CB 1.589 42.434 40.800 0.075 0.000 1.107 17 D HN 0.140 nan 8.370 nan 0.000 0.471 18 P HA -0.213 nan 4.420 nan 0.000 0.222 18 P C 1.234 178.633 177.300 0.166 0.000 1.155 18 P CA 1.434 64.620 63.100 0.142 0.000 0.890 18 P CB 0.212 31.955 31.700 0.072 0.000 0.790 19 R N -1.064 119.505 120.500 0.114 0.000 2.115 19 R HA -0.092 4.247 4.340 -0.002 0.000 0.230 19 R C 1.769 178.132 176.300 0.105 0.000 1.111 19 R CA 1.252 57.410 56.100 0.097 0.000 0.976 19 R CB -0.620 29.720 30.300 0.067 0.000 0.870 19 R HN 0.310 nan 8.270 nan 0.000 0.445 20 D N 0.320 120.796 120.400 0.127 0.000 2.091 20 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 20 D C 1.608 178.004 176.300 0.159 0.000 0.980 20 D CA 0.949 55.023 54.000 0.124 0.000 0.831 20 D CB -0.391 40.490 40.800 0.135 0.000 0.987 20 D HN 0.106 nan 8.370 nan 0.000 0.460 21 F N 1.714 121.707 119.950 0.070 0.000 2.115 21 F HA -0.234 4.292 4.527 -0.002 0.000 0.300 21 F C 2.221 178.033 175.800 0.021 0.000 1.092 21 F CA 1.123 59.160 58.000 0.062 0.000 1.245 21 F CB -0.072 38.966 39.000 0.064 0.000 0.995 21 F HN -0.108 nan 8.300 nan 0.000 0.481 22 L N -0.207 121.005 121.223 -0.018 0.000 2.083 22 L HA -0.236 4.103 4.340 -0.002 0.000 0.209 22 L C 2.600 179.440 176.870 -0.050 0.000 1.083 22 L CA 1.030 55.860 54.840 -0.018 0.000 0.752 22 L CB -0.757 41.386 42.059 0.139 0.000 0.899 22 L HN 0.243 nan 8.230 nan 0.000 0.433 23 Q N -0.392 119.369 119.800 -0.065 0.000 2.079 23 Q HA -0.193 4.146 4.340 -0.002 0.000 0.200 23 Q C 2.216 178.087 176.000 -0.215 0.000 0.974 23 Q CA 1.291 57.008 55.803 -0.144 0.000 0.840 23 Q CB -0.399 28.307 28.738 -0.054 0.000 0.898 23 Q HN 0.354 nan 8.270 nan 0.000 0.430 24 L N 0.851 121.981 121.223 -0.154 0.000 1.970 24 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 24 L C 2.200 178.918 176.870 -0.254 0.000 1.071 24 L CA 1.703 56.461 54.840 -0.136 0.000 0.751 24 L CB -0.994 41.053 42.059 -0.020 0.000 0.889 24 L HN 0.172 nan 8.230 nan 0.000 0.432 25 L N -0.502 120.480 121.223 -0.401 0.000 2.081 25 L HA -0.295 4.045 4.340 -0.002 0.000 0.212 25 L C 2.672 179.295 176.870 -0.412 0.000 1.080 25 L CA 1.846 56.471 54.840 -0.358 0.000 0.754 25 L CB -0.744 41.111 42.059 -0.340 0.000 0.893 25 L HN 0.404 nan 8.230 nan 0.000 0.433 26 K N 1.023 120.965 120.400 -0.763 0.000 1.991 26 K HA -0.229 4.090 4.320 -0.002 0.000 0.212 26 K C 2.141 178.441 176.600 -0.500 0.000 1.049 26 K CA 2.189 57.818 56.287 -1.097 0.000 0.932 26 K CB -0.231 31.591 32.500 -1.130 0.000 0.717 26 K HN 0.397 nan 8.250 nan 0.000 0.441 27 I N -1.029 119.342 120.570 -0.332 0.000 2.163 27 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 27 I C 1.460 177.490 176.117 -0.145 0.000 1.085 27 I CA 1.910 63.095 61.300 -0.192 0.000 1.347 27 I CB -0.962 36.961 38.000 -0.129 0.000 1.044 27 I HN 0.105 nan 8.210 nan 0.000 0.408 28 N N 1.969 120.587 118.700 -0.136 0.000 2.091 28 N HA -0.186 4.553 4.740 -0.002 0.000 0.193 28 N C 1.983 177.452 175.510 -0.069 0.000 1.021 28 N CA 2.205 55.207 53.050 -0.080 0.000 0.862 28 N CB -0.492 37.957 38.487 -0.064 0.000 1.018 28 N HN 0.613 nan 8.380 nan 0.000 0.429 29 A N 1.800 124.562 122.820 -0.098 0.000 1.828 29 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 29 A C 1.918 179.473 177.584 -0.048 0.000 1.203 29 A CA 1.846 53.851 52.037 -0.054 0.000 0.614 29 A CB -0.858 18.116 19.000 -0.042 0.000 0.844 29 A HN 0.513 nan 8.150 nan 0.000 0.445 30 E N -0.134 120.023 120.200 -0.073 0.000 2.333 30 E HA -0.201 4.148 4.350 -0.002 0.000 0.200 30 E C 0.160 176.736 176.600 -0.040 0.000 1.010 30 E CA 1.050 57.418 56.400 -0.053 0.000 0.841 30 E CB -0.287 29.370 29.700 -0.071 0.000 0.757 30 E HN 0.365 nan 8.360 nan 0.000 0.508 31 K N 0.840 121.214 120.400 -0.042 0.000 2.811 31 K HA 0.457 4.777 4.320 -0.002 0.000 0.217 31 K C -0.111 176.479 176.600 -0.017 0.000 1.115 31 K CA -0.027 56.243 56.287 -0.029 0.000 1.179 31 K CB 1.016 33.496 32.500 -0.032 0.000 0.994 31 K HN 0.179 nan 8.250 nan 0.000 0.464 38 L N -0.217 121.024 121.223 0.030 0.000 4.892 38 L HA -0.180 4.159 4.340 -0.002 0.000 0.403 38 L C 0.280 177.174 176.870 0.039 0.000 0.913 38 L CA 1.118 55.977 54.840 0.032 0.000 1.653 38 L CB -2.310 39.766 42.059 0.027 0.000 1.780 38 L HN 0.487 nan 8.230 nan 0.000 0.597 39 D N -0.754 119.673 120.400 0.045 0.000 2.931 39 D HA -0.274 4.365 4.640 -0.002 0.000 0.228 39 D C 1.131 177.460 176.300 0.048 0.000 1.180 39 D CA 1.559 55.591 54.000 0.054 0.000 0.784 39 D CB -0.199 40.639 40.800 0.064 0.000 1.093 39 D HN 0.557 nan 8.370 nan 0.000 0.421 40 Q N -0.712 119.111 119.800 0.039 0.000 2.247 40 Q HA 0.236 4.575 4.340 -0.002 0.000 0.204 40 Q C 1.342 177.361 176.000 0.031 0.000 0.872 40 Q CA 0.243 56.065 55.803 0.033 0.000 0.951 40 Q CB 0.361 29.115 28.738 0.027 0.000 1.099 40 Q HN 0.452 nan 8.270 nan 0.000 0.501 41 K N -0.366 120.056 120.400 0.037 0.000 2.442 41 K HA -0.043 4.276 4.320 -0.002 0.000 0.198 41 K C 1.049 177.670 176.600 0.035 0.000 1.042 41 K CA 0.518 56.827 56.287 0.036 0.000 0.958 41 K CB 0.059 32.585 32.500 0.044 0.000 0.766 41 K HN 0.100 nan 8.250 nan 0.000 0.474 42 R N 0.517 121.038 120.500 0.036 0.000 2.395 42 R HA -0.034 4.305 4.340 -0.002 0.000 0.203 42 R C 1.417 177.726 176.300 0.016 0.000 1.076 42 R CA 0.557 56.674 56.100 0.029 0.000 1.059 42 R CB -0.093 30.226 30.300 0.032 0.000 0.860 42 R HN 0.245 nan 8.270 nan 0.000 0.476 43 A N -0.631 122.199 122.820 0.017 0.000 1.989 43 A HA 0.224 4.543 4.320 -0.002 0.000 0.201 43 A C 2.133 179.725 177.584 0.013 0.000 1.720 43 A CA 0.391 52.435 52.037 0.011 0.000 0.956 43 A CB -0.740 18.267 19.000 0.012 0.000 1.094 43 A HN 0.280 nan 8.150 nan 0.000 0.561 44 G N 0.082 108.893 108.800 0.018 0.000 2.507 44 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.221 44 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.221 44 G C 1.593 176.508 174.900 0.026 0.000 1.119 44 G CA 1.560 46.673 45.100 0.021 0.000 0.751 44 G HN 0.446 nan 8.290 nan 0.000 0.574 45 M N -0.416 119.201 119.600 0.028 0.000 2.193 45 M HA 0.079 4.558 4.480 -0.002 0.000 0.265 45 M C 2.387 178.695 176.300 0.013 0.000 1.071 45 M CA 1.062 56.380 55.300 0.030 0.000 1.140 45 M CB -0.086 32.534 32.600 0.033 0.000 1.369 45 M HN 0.064 nan 8.290 nan 0.000 0.423 46 E N 0.591 120.793 120.200 0.002 0.000 2.160 46 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 46 E C 1.818 178.415 176.600 -0.005 0.000 0.991 46 E CA 1.559 57.952 56.400 -0.011 0.000 0.810 46 E CB -0.084 29.609 29.700 -0.012 0.000 0.742 46 E HN 0.638 nan 8.360 nan 0.000 0.466 47 A N 0.936 123.757 122.820 0.001 0.000 1.871 47 A HA 0.001 4.320 4.320 -0.002 0.000 0.211 47 A C 2.259 179.839 177.584 -0.006 0.000 1.207 47 A CA 0.568 52.602 52.037 -0.005 0.000 0.620 47 A CB -0.712 18.284 19.000 -0.006 0.000 0.860 47 A HN 0.270 nan 8.150 nan 0.000 0.450 48 L N -0.244 120.984 121.223 0.009 0.000 2.089 48 L HA -0.264 4.075 4.340 -0.002 0.000 0.213 48 L C 2.101 178.999 176.870 0.046 0.000 1.079 48 L CA 2.075 56.923 54.840 0.013 0.000 0.758 48 L CB -0.300 41.797 42.059 0.063 0.000 0.891 48 L HN 0.465 nan 8.230 nan 0.000 0.433 49 C N 0.338 119.698 119.300 0.100 0.000 2.514 49 C HA -0.028 4.431 4.460 -0.002 0.000 0.271 49 C C 2.409 177.471 174.990 0.119 0.000 1.399 49 C CA 0.522 59.657 59.018 0.195 0.000 1.765 49 C CB -0.994 26.770 27.740 0.040 0.000 1.893 49 C HN 0.684 nan 8.230 nan 0.000 0.531 50 E N 1.159 121.377 120.200 0.029 0.000 2.427 50 E HA -0.148 4.202 4.350 -0.002 0.000 0.196 50 E C 2.004 178.591 176.600 -0.021 0.000 1.028 50 E CA 0.418 56.820 56.400 0.004 0.000 0.864 50 E CB -0.281 29.411 29.700 -0.013 0.000 0.813 50 E HN 0.599 nan 8.360 nan 0.000 0.514 51 R N -0.127 120.329 120.500 -0.075 0.000 2.297 51 R HA 0.127 4.466 4.340 -0.002 0.000 0.197 51 R C -0.496 175.640 176.300 -0.275 0.000 0.943 51 R CA -0.080 55.906 56.100 -0.190 0.000 1.038 51 R CB 0.143 30.279 30.300 -0.273 0.000 0.957 51 R HN -0.015 nan 8.270 nan 0.000 0.484 52 F N 2.079 122.016 119.950 -0.022 0.000 2.399 52 F HA 0.373 4.900 4.527 -0.000 0.000 0.334 52 F C -1.491 174.285 175.800 -0.039 0.000 1.097 52 F CA -2.842 55.144 58.000 -0.024 0.000 1.076 52 F CB 0.886 39.855 39.000 -0.053 0.000 1.162 52 F HN -0.007 nan 8.300 nan 0.000 0.495 53 P HA 0.142 nan 4.420 nan 0.000 0.270 53 P C -1.031 176.296 177.300 0.044 0.000 1.227 53 P CA -0.124 63.019 63.100 0.072 0.000 0.788 53 P CB 0.930 32.665 31.700 0.059 0.000 0.926 54 R N -0.287 120.219 120.500 0.010 0.000 2.771 54 R HA 0.580 4.919 4.340 -0.002 0.000 0.274 54 R C -0.537 175.751 176.300 -0.020 0.000 0.987 54 R CA -1.075 55.018 56.100 -0.012 0.000 0.908 54 R CB 1.881 32.171 30.300 -0.016 0.000 1.213 54 R HN 0.513 nan 8.270 nan 0.000 0.468 55 A N 2.020 124.822 122.820 -0.031 0.000 2.524 55 A HA -0.058 4.262 4.320 -0.002 0.000 0.271 55 A C 0.355 177.923 177.584 -0.026 0.000 1.097 55 A CA 0.365 52.384 52.037 -0.030 0.000 0.791 55 A CB -0.348 18.630 19.000 -0.038 0.000 1.028 55 A HN 0.734 nan 8.150 nan 0.000 0.518 56 E N 2.435 122.623 120.200 -0.020 0.000 2.493 56 E HA 0.260 4.609 4.350 -0.002 0.000 0.255 56 E C 1.220 177.808 176.600 -0.020 0.000 0.999 56 E CA 0.961 57.350 56.400 -0.019 0.000 0.934 56 E CB -0.048 29.642 29.700 -0.015 0.000 0.940 56 E HN 1.392 nan 8.360 nan 0.000 0.473 57 G N 2.698 111.484 108.800 -0.022 0.000 2.195 57 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.224 57 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.224 57 G C 0.140 175.022 174.900 -0.030 0.000 0.990 57 G CA 0.018 45.104 45.100 -0.024 0.000 0.639 57 G HN 0.924 nan 8.290 nan 0.000 0.514 58 V N -1.433 118.460 119.914 -0.035 0.000 2.465 58 V HA 0.742 4.861 4.120 -0.002 0.000 0.279 58 V C 0.131 176.195 176.094 -0.049 0.000 1.045 58 V CA -1.046 61.227 62.300 -0.044 0.000 0.938 58 V CB 1.752 33.546 31.823 -0.049 0.000 0.986 58 V HN 0.247 nan 8.190 nan 0.000 0.467 59 E N 5.024 125.190 120.200 -0.057 0.000 2.105 59 E HA 0.370 4.719 4.350 -0.002 0.000 0.285 59 E C -0.756 175.798 176.600 -0.076 0.000 1.055 59 E CA -0.332 56.032 56.400 -0.060 0.000 0.843 59 E CB 1.270 30.934 29.700 -0.060 0.000 1.067 59 E HN 0.698 nan 8.360 nan 0.000 0.398 60 L N 3.513 124.697 121.223 -0.065 0.000 2.313 60 L HA 0.243 4.582 4.340 -0.002 0.000 0.282 60 L C 0.289 177.116 176.870 -0.071 0.000 1.092 60 L CA 0.041 54.839 54.840 -0.069 0.000 0.831 60 L CB 0.518 42.547 42.059 -0.050 0.000 1.159 60 L HN 0.365 nan 8.230 nan 0.000 0.442 61 T N 4.418 118.915 114.554 -0.096 0.000 2.876 61 T HA 0.561 4.910 4.350 -0.002 0.000 0.289 61 T C -0.196 174.457 174.700 -0.079 0.000 1.014 61 T CA -0.546 61.499 62.100 -0.092 0.000 0.986 61 T CB 1.837 70.627 68.868 -0.130 0.000 1.021 61 T HN 0.311 nan 8.240 nan 0.000 0.458 62 L N 2.804 124.001 121.223 -0.044 0.000 2.265 62 L HA 0.717 5.056 4.340 -0.002 0.000 0.289 62 L C 0.525 177.395 176.870 -0.000 0.000 1.033 62 L CA -0.474 54.357 54.840 -0.016 0.000 0.814 62 L CB 1.324 43.382 42.059 -0.002 0.000 1.203 62 L HN 0.690 nan 8.230 nan 0.000 0.423 63 T N 0.871 115.440 114.554 0.026 0.000 2.606 63 T HA 0.404 4.753 4.350 -0.002 0.000 0.289 63 T C -2.057 172.722 174.700 0.131 0.000 1.113 63 T CA -0.402 61.739 62.100 0.068 0.000 1.106 63 T CB 1.769 70.674 68.868 0.061 0.000 1.611 63 T HN 0.814 nan 8.240 nan 0.000 0.471 64 D N 0.175 120.690 120.400 0.191 0.000 2.579 64 D HA 0.464 5.103 4.640 -0.002 0.000 0.257 64 D C -1.412 175.048 176.300 0.266 0.000 1.176 64 D CA -0.577 53.547 54.000 0.207 0.000 0.914 64 D CB 1.280 42.160 40.800 0.133 0.000 1.431 64 D HN 0.557 nan 8.370 nan 0.000 0.454 65 L N 0.265 121.607 121.223 0.200 0.000 2.404 65 L HA 0.483 4.823 4.340 -0.002 0.000 0.272 65 L C 0.984 177.893 176.870 0.066 0.000 0.980 65 L CA -0.420 54.483 54.840 0.105 0.000 0.836 65 L CB 1.869 43.974 42.059 0.077 0.000 1.238 65 L HN 0.942 nan 8.230 nan 0.000 0.408 66 G N 2.191 111.006 108.800 0.026 0.000 2.321 66 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.287 66 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.287 66 G C 0.885 175.809 174.900 0.040 0.000 1.018 66 G CA 0.755 45.867 45.100 0.020 0.000 0.855 66 G HN 1.426 nan 8.290 nan 0.000 0.507 67 G N -3.234 105.600 108.800 0.055 0.000 2.149 67 G HA2 0.072 4.031 3.960 -0.002 0.000 0.235 67 G HA3 0.072 4.031 3.960 -0.002 0.000 0.235 67 G C 0.101 175.043 174.900 0.071 0.000 1.018 67 G CA 0.370 45.504 45.100 0.057 0.000 0.728 67 G HN 1.667 nan 8.290 nan 0.000 0.508 68 V N 0.731 120.702 119.914 0.095 0.000 2.443 68 V HA 0.453 4.572 4.120 -0.002 0.000 0.293 68 V C -1.931 174.247 176.094 0.139 0.000 1.021 68 V CA -1.865 60.503 62.300 0.113 0.000 0.848 68 V CB 2.198 34.100 31.823 0.131 0.000 0.998 68 V HN 0.089 nan 8.190 nan 0.000 0.424 69 P HA 0.180 nan 4.420 nan 0.000 0.265 69 P C -0.542 176.849 177.300 0.153 0.000 1.187 69 P CA 0.206 63.376 63.100 0.116 0.000 0.766 69 P CB 0.245 31.994 31.700 0.081 0.000 0.820 70 C N 1.616 121.009 119.300 0.155 0.000 3.307 70 C HA 0.586 5.045 4.460 -0.002 0.000 0.333 70 C C -1.085 173.971 174.990 0.109 0.000 1.291 70 C CA -0.992 58.136 59.018 0.183 0.000 1.273 70 C CB 0.235 28.158 27.740 0.305 0.000 1.580 70 C HN 0.417 nan 8.230 nan 0.000 0.481 71 I N 2.307 122.925 120.570 0.081 0.000 2.337 71 I HA 0.414 4.583 4.170 -0.002 0.000 0.285 71 I C 0.545 176.620 176.117 -0.071 0.000 1.041 71 I CA -0.122 61.178 61.300 -0.001 0.000 1.199 71 I CB 0.649 38.649 38.000 -0.000 0.000 1.370 71 I HN 0.695 nan 8.210 nan 0.000 0.470 72 R N 7.236 127.609 120.500 -0.211 0.000 2.242 72 R HA 0.234 4.573 4.340 -0.002 0.000 0.334 72 R C -0.565 175.555 176.300 -0.299 0.000 1.071 72 R CA -0.298 55.532 56.100 -0.450 0.000 0.922 72 R CB 0.529 30.290 30.300 -0.899 0.000 1.023 72 R HN 0.595 nan 8.270 nan 0.000 0.458 73 Q N 3.044 122.711 119.800 -0.221 0.000 2.274 73 Q HA 0.756 5.095 4.340 -0.002 0.000 0.260 73 Q C -1.201 174.718 176.000 -0.135 0.000 0.974 73 Q CA -1.123 54.593 55.803 -0.145 0.000 0.876 73 Q CB 2.313 30.992 28.738 -0.097 0.000 1.297 73 Q HN 0.635 nan 8.270 nan 0.000 0.446 74 A N 1.118 123.873 122.820 -0.107 0.000 2.597 74 A HA 0.644 4.963 4.320 -0.002 0.000 0.292 74 A C -0.692 176.853 177.584 -0.064 0.000 1.057 74 A CA -0.697 51.289 52.037 -0.085 0.000 0.674 74 A CB 1.363 20.304 19.000 -0.099 0.000 1.278 74 A HN 0.758 nan 8.150 nan 0.000 0.416 75 T N -1.293 113.231 114.554 -0.050 0.000 2.927 75 T HA 0.500 4.849 4.350 -0.002 0.000 0.281 75 T C 0.183 174.862 174.700 -0.035 0.000 0.998 75 T CA -0.068 62.009 62.100 -0.039 0.000 1.019 75 T CB 1.041 69.891 68.868 -0.030 0.000 1.061 75 T HN 0.412 nan 8.240 nan 0.000 0.518 76 D N 1.613 121.995 120.400 -0.029 0.000 2.158 76 D HA -0.014 4.625 4.640 -0.002 0.000 0.197 76 D C 1.683 177.971 176.300 -0.021 0.000 0.995 76 D CA 1.564 55.550 54.000 -0.023 0.000 0.846 76 D CB -0.601 40.188 40.800 -0.019 0.000 0.941 76 D HN 0.842 nan 8.370 nan 0.000 0.456 77 G N -0.184 108.604 108.800 -0.021 0.000 3.741 77 G HA2 0.435 4.394 3.960 -0.002 0.000 0.263 77 G HA3 0.435 4.394 3.960 -0.002 0.000 0.263 77 G C -0.058 174.827 174.900 -0.024 0.000 1.175 77 G CA -0.030 45.058 45.100 -0.019 0.000 1.642 77 G HN 0.285 nan 8.290 nan 0.000 0.644 78 A N 0.007 122.810 122.820 -0.029 0.000 2.316 78 A HA 0.810 5.129 4.320 -0.002 0.000 0.284 78 A C 1.117 178.678 177.584 -0.038 0.000 1.115 78 A CA 0.178 52.190 52.037 -0.041 0.000 0.812 78 A CB 0.966 19.934 19.000 -0.053 0.000 1.064 78 A HN 0.522 nan 8.150 nan 0.000 0.489 79 G N 0.040 108.811 108.800 -0.049 0.000 3.022 79 G HA2 0.438 4.397 3.960 -0.002 0.000 0.157 79 G HA3 0.438 4.397 3.960 -0.002 0.000 0.157 79 G C 0.746 175.621 174.900 -0.042 0.000 1.691 79 G CA 0.560 45.636 45.100 -0.039 0.000 1.079 79 G HN 1.556 nan 8.290 nan 0.000 0.549 80 A N -1.436 121.363 122.820 -0.036 0.000 2.585 80 A HA 0.767 5.086 4.320 -0.002 0.000 0.266 80 A C 0.829 178.410 177.584 -0.006 0.000 1.178 80 A CA 0.973 53.013 52.037 0.005 0.000 0.966 80 A CB -0.050 18.978 19.000 0.047 0.000 1.170 80 A HN 1.141 nan 8.150 nan 0.000 0.558 81 A N -0.023 122.738 122.820 -0.097 0.000 2.279 81 A HA 0.726 5.045 4.320 -0.002 0.000 0.303 81 A C -0.530 176.890 177.584 -0.273 0.000 1.108 81 A CA -0.239 51.767 52.037 -0.051 0.000 0.830 81 A CB 0.289 19.279 19.000 -0.016 0.000 1.106 81 A HN 0.538 nan 8.150 nan 0.000 0.493 82 H N -0.904 118.233 119.070 0.112 0.000 2.821 82 H HA 0.668 5.223 4.556 -0.002 0.000 0.373 82 H C -1.017 174.398 175.328 0.144 0.000 1.165 82 H CA -0.400 55.753 56.048 0.175 0.000 1.154 82 H CB 1.617 31.478 29.762 0.165 0.000 1.765 82 H HN 0.498 nan 8.280 nan 0.000 0.549 83 I N 2.445 123.201 120.570 0.309 0.000 2.447 83 I HA 0.152 4.321 4.170 -0.002 0.000 0.287 83 I C -1.129 175.120 176.117 0.221 0.000 1.023 83 I CA -0.846 60.576 61.300 0.202 0.000 1.083 83 I CB 1.925 40.031 38.000 0.176 0.000 1.245 83 I HN 0.175 nan 8.210 nan 0.000 0.434 84 L N 7.941 129.190 121.223 0.043 0.000 2.264 84 L HA 0.396 4.735 4.340 -0.002 0.000 0.287 84 L C -1.198 175.467 176.870 -0.342 0.000 1.039 84 L CA -0.188 54.617 54.840 -0.058 0.000 0.829 84 L CB 0.426 42.406 42.059 -0.133 0.000 1.211 84 L HN 0.378 nan 8.230 nan 0.000 0.427 85 Y N 5.016 125.178 120.300 -0.230 0.000 2.342 85 Y HA 0.611 5.160 4.550 -0.001 0.000 0.334 85 Y C -1.124 174.686 175.900 -0.151 0.000 1.067 85 Y CA -0.598 57.337 58.100 -0.275 0.000 1.128 85 Y CB 1.048 39.475 38.460 -0.056 0.000 1.200 85 Y HN 0.436 nan 8.280 nan 0.000 0.464 86 F N 5.263 125.022 119.950 -0.318 0.000 2.427 86 F HA 0.268 4.794 4.527 -0.002 0.000 0.348 86 F C 0.408 176.128 175.800 -0.134 0.000 1.125 86 F CA -1.383 56.554 58.000 -0.104 0.000 0.989 86 F CB 0.345 39.174 39.000 -0.284 0.000 1.165 86 F HN 0.545 nan 8.300 nan 0.000 0.442 87 H N 0.500 119.815 119.070 0.409 0.000 2.660 87 H HA 0.546 5.102 4.556 -0.001 0.000 0.374 87 H C 0.310 175.576 175.328 -0.102 0.000 1.291 87 H CA -0.216 55.817 56.048 -0.025 0.000 1.437 87 H CB 0.611 30.256 29.762 -0.194 0.000 1.509 87 H HN 0.681 nan 8.280 nan 0.000 0.614 88 G N -1.941 106.699 108.800 -0.266 0.000 2.525 88 G HA2 0.422 4.381 3.960 -0.002 0.000 0.287 88 G HA3 0.422 4.381 3.960 -0.002 0.000 0.287 88 G C 0.390 175.470 174.900 0.300 0.000 1.350 88 G CA -0.578 44.547 45.100 0.041 0.000 1.039 88 G HN 1.254 nan 8.290 nan 0.000 0.513 89 G N -2.517 106.428 108.800 0.242 0.000 2.247 89 G HA2 0.360 4.319 3.960 -0.002 0.000 0.111 89 G HA3 0.360 4.319 3.960 -0.002 0.000 0.111 89 G C 1.010 176.015 174.900 0.175 0.000 1.045 89 G CA 0.528 45.775 45.100 0.244 0.000 0.715 89 G HN 2.232 nan 8.290 nan 0.000 0.485 90 G N -0.223 108.663 108.800 0.142 0.000 2.467 90 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.302 90 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.302 90 G C 0.951 175.994 174.900 0.239 0.000 0.930 90 G CA 1.443 46.687 45.100 0.240 0.000 1.008 90 G HN 2.018 nan 8.290 nan 0.000 0.512 91 Y N -3.609 116.716 120.300 0.042 0.000 4.916 91 Y HA -0.400 4.149 4.550 -0.002 0.000 0.247 91 Y C 2.096 178.062 175.900 0.110 0.000 0.962 91 Y CA 1.925 59.975 58.100 -0.084 0.000 1.933 91 Y CB -1.742 36.275 38.460 -0.738 0.000 1.451 91 Y HN 0.786 nan 8.280 nan 0.000 0.539 92 I N -2.863 117.868 120.570 0.268 0.000 4.181 92 I HA 0.362 4.531 4.170 -0.002 0.000 0.331 92 I C 1.034 177.262 176.117 0.184 0.000 1.312 92 I CA 0.577 62.015 61.300 0.229 0.000 1.146 92 I CB 0.635 38.756 38.000 0.203 0.000 1.074 92 I HN 0.116 nan 8.210 nan 0.000 0.402 93 S N 0.155 115.970 115.700 0.192 0.000 3.144 93 S HA 0.853 5.322 4.470 -0.002 0.000 0.325 93 S C 0.351 175.058 174.600 0.178 0.000 1.161 93 S CA -0.237 58.053 58.200 0.149 0.000 0.920 93 S CB 0.818 64.092 63.200 0.124 0.000 1.340 93 S HN 1.003 nan 8.310 nan 0.000 0.681 94 G N 0.132 108.990 108.800 0.096 0.000 2.860 94 G HA2 0.358 4.317 3.960 -0.002 0.000 0.553 94 G HA3 0.358 4.317 3.960 -0.002 0.000 0.553 94 G C -0.176 174.409 174.900 -0.525 0.000 1.439 94 G CA 0.317 45.409 45.100 -0.014 0.000 0.879 94 G HN 2.399 nan 8.290 nan 0.000 0.545 95 S N -1.179 113.939 115.700 -0.971 0.000 2.643 95 S HA 0.742 5.212 4.470 -0.002 0.000 0.266 95 S C -2.353 171.955 174.600 -0.487 0.000 1.130 95 S CA -0.029 57.641 58.200 -0.883 0.000 0.817 95 S CB 1.607 64.622 63.200 -0.308 0.000 1.107 95 S HN 0.508 nan 8.310 nan 0.000 0.471 96 P HA -0.031 nan 4.420 nan 0.000 0.215 96 P C 1.524 178.831 177.300 0.011 0.000 1.157 96 P CA 2.071 65.205 63.100 0.057 0.000 0.863 96 P CB -0.168 31.588 31.700 0.092 0.000 0.787 97 S N -0.486 115.195 115.700 -0.032 0.000 2.365 97 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 97 S C 1.866 176.440 174.600 -0.044 0.000 1.039 97 S CA 2.239 60.418 58.200 -0.034 0.000 1.033 97 S CB -1.920 61.256 63.200 -0.039 0.000 0.887 97 S HN 0.323 nan 8.310 nan 0.000 0.447 98 T N 0.630 115.144 114.554 -0.068 0.000 2.881 98 T HA -0.096 4.253 4.350 -0.002 0.000 0.270 98 T C 1.131 175.690 174.700 -0.235 0.000 1.068 98 T CA 1.089 63.114 62.100 -0.125 0.000 1.131 98 T CB -0.368 68.409 68.868 -0.151 0.000 0.871 98 T HN 0.564 nan 8.240 nan 0.000 0.479 99 H N 0.236 119.256 119.070 -0.084 0.000 2.505 99 H HA 0.367 4.923 4.556 -0.001 0.000 0.289 99 H C 1.631 176.862 175.328 -0.162 0.000 1.052 99 H CA -0.209 55.772 56.048 -0.111 0.000 1.156 99 H CB 0.089 29.820 29.762 -0.051 0.000 1.507 99 H HN 0.299 nan 8.280 nan 0.000 0.548 100 L N 0.597 121.789 121.223 -0.053 0.000 2.189 100 L HA -0.207 4.132 4.340 -0.002 0.000 0.214 100 L C 2.461 179.272 176.870 -0.098 0.000 1.097 100 L CA 0.802 55.598 54.840 -0.074 0.000 0.764 100 L CB -0.414 41.616 42.059 -0.048 0.000 0.900 100 L HN 0.139 nan 8.230 nan 0.000 0.436 101 V N -1.433 118.413 119.914 -0.114 0.000 2.231 101 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 101 V C 2.334 178.333 176.094 -0.158 0.000 1.054 101 V CA 1.944 64.165 62.300 -0.132 0.000 1.015 101 V CB -0.941 30.735 31.823 -0.244 0.000 0.638 101 V HN 0.319 nan 8.190 nan 0.000 0.444 102 L N 1.629 122.733 121.223 -0.197 0.000 1.988 102 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 102 L C 2.828 179.554 176.870 -0.239 0.000 1.071 102 L CA 2.958 57.672 54.840 -0.210 0.000 0.744 102 L CB -1.394 40.545 42.059 -0.200 0.000 0.893 102 L HN 0.682 nan 8.230 nan 0.000 0.433 103 T N -3.211 111.154 114.554 -0.316 0.000 2.720 103 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 103 T C 1.898 176.490 174.700 -0.180 0.000 1.037 103 T CA 2.320 64.212 62.100 -0.348 0.000 1.144 103 T CB -1.512 67.129 68.868 -0.378 0.000 0.864 103 T HN 0.595 nan 8.240 nan 0.000 0.444 104 T N -0.345 114.130 114.554 -0.133 0.000 2.759 104 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 104 T C 2.142 176.796 174.700 -0.077 0.000 1.042 104 T CA 1.140 63.187 62.100 -0.090 0.000 1.140 104 T CB -0.572 68.254 68.868 -0.070 0.000 0.864 104 T HN 0.234 nan 8.240 nan 0.000 0.455 105 Q N 1.134 120.881 119.800 -0.088 0.000 2.030 105 Q HA 0.001 4.340 4.340 -0.002 0.000 0.204 105 Q C 2.562 178.531 176.000 -0.052 0.000 0.986 105 Q CA 1.504 57.266 55.803 -0.068 0.000 0.843 105 Q CB -0.705 27.983 28.738 -0.083 0.000 0.904 105 Q HN 0.592 nan 8.270 nan 0.000 0.420 106 L N -0.022 121.161 121.223 -0.067 0.000 1.989 106 L HA -0.235 4.105 4.340 -0.002 0.000 0.211 106 L C 2.526 179.387 176.870 -0.015 0.000 1.071 106 L CA 1.361 56.182 54.840 -0.031 0.000 0.749 106 L CB -0.867 41.173 42.059 -0.032 0.000 0.890 106 L HN 0.153 nan 8.230 nan 0.000 0.431 107 A N -0.104 122.696 122.820 -0.033 0.000 1.958 107 A HA -0.301 4.018 4.320 -0.002 0.000 0.221 107 A C 2.416 179.986 177.584 -0.024 0.000 1.178 107 A CA 2.353 54.374 52.037 -0.027 0.000 0.642 107 A CB -0.533 18.439 19.000 -0.047 0.000 0.816 107 A HN 0.397 nan 8.150 nan 0.000 0.453 108 K N -1.184 119.201 120.400 -0.025 0.000 1.991 108 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 108 K C 2.305 178.904 176.600 -0.002 0.000 1.045 108 K CA 1.348 57.624 56.287 -0.017 0.000 0.937 108 K CB -0.193 32.296 32.500 -0.019 0.000 0.720 108 K HN 0.452 nan 8.250 nan 0.000 0.438 109 Q N 0.281 120.087 119.800 0.009 0.000 2.079 109 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 109 Q C 2.238 178.260 176.000 0.036 0.000 0.974 109 Q CA 1.501 57.324 55.803 0.034 0.000 0.840 109 Q CB -0.552 28.218 28.738 0.054 0.000 0.898 109 Q HN 0.303 nan 8.270 nan 0.000 0.430 110 S N 0.429 116.148 115.700 0.032 0.000 2.383 110 S HA -0.149 4.320 4.470 -0.002 0.000 0.229 110 S C 1.089 175.693 174.600 0.007 0.000 1.030 110 S CA 1.295 59.514 58.200 0.032 0.000 1.002 110 S CB -0.170 63.051 63.200 0.036 0.000 0.829 110 S HN 0.384 nan 8.310 nan 0.000 0.467 111 S N -0.318 115.379 115.700 -0.005 0.000 3.749 111 S HA -0.096 4.373 4.470 -0.002 0.000 0.348 111 S C -0.185 174.395 174.600 -0.034 0.000 1.045 111 S CA 0.506 58.694 58.200 -0.020 0.000 1.051 111 S CB -1.873 61.316 63.200 -0.018 0.000 0.898 111 S HN 1.176 nan 8.310 nan 0.000 0.472 112 A N 0.100 122.899 122.820 -0.036 0.000 2.437 112 A HA 0.836 5.155 4.320 -0.002 0.000 0.292 112 A C 0.026 177.563 177.584 -0.078 0.000 1.173 112 A CA -0.334 51.662 52.037 -0.068 0.000 0.785 112 A CB 1.267 20.246 19.000 -0.035 0.000 1.351 112 A HN 0.426 nan 8.150 nan 0.000 0.431 113 T N 1.491 115.956 114.554 -0.149 0.000 2.733 113 T HA 0.460 4.809 4.350 -0.002 0.000 0.294 113 T C -0.246 174.532 174.700 0.131 0.000 0.956 113 T CA 0.171 62.226 62.100 -0.075 0.000 0.987 113 T CB -0.120 68.700 68.868 -0.080 0.000 0.920 113 T HN 0.488 nan 8.240 nan 0.000 0.470 114 L N 3.780 125.046 121.223 0.071 0.000 2.360 114 L HA 0.696 5.035 4.340 -0.002 0.000 0.271 114 L C -1.436 175.539 176.870 0.175 0.000 1.057 114 L CA -0.762 54.203 54.840 0.209 0.000 0.803 114 L CB 1.007 43.124 42.059 0.097 0.000 1.207 114 L HN 0.688 nan 8.230 nan 0.000 0.445 115 W N 3.355 124.724 121.300 0.115 0.000 2.533 115 W HA 0.319 4.978 4.660 -0.001 0.000 0.291 115 W C -0.247 176.363 176.519 0.152 0.000 1.013 115 W CA -0.515 56.905 57.345 0.125 0.000 1.436 115 W CB 1.450 30.989 29.460 0.132 0.000 1.291 115 W HN 0.321 nan 8.180 nan 0.000 0.396 116 S N 3.644 119.533 115.700 0.315 0.000 2.414 116 S HA 0.301 4.770 4.470 -0.002 0.000 0.290 116 S C -0.268 174.553 174.600 0.369 0.000 1.160 116 S CA -0.411 57.989 58.200 0.334 0.000 1.069 116 S CB -0.141 63.184 63.200 0.208 0.000 1.012 116 S HN 0.402 nan 8.310 nan 0.000 0.510 117 L N 4.815 126.325 121.223 0.478 0.000 2.380 117 L HA 0.366 4.705 4.340 -0.002 0.000 0.273 117 L C 0.467 177.569 176.870 0.386 0.000 1.138 117 L CA 0.408 55.531 54.840 0.471 0.000 0.832 117 L CB 0.968 43.407 42.059 0.633 0.000 1.124 117 L HN 0.564 nan 8.230 nan 0.000 0.454 118 D N 3.546 124.094 120.400 0.246 0.000 2.943 118 D HA 0.049 4.688 4.640 -0.002 0.000 0.249 118 D C -0.629 175.717 176.300 0.075 0.000 1.231 118 D CA -0.317 53.752 54.000 0.116 0.000 0.979 118 D CB -0.394 40.455 40.800 0.081 0.000 1.053 118 D HN 0.367 nan 8.370 nan 0.000 0.504 119 Y N -0.329 120.074 120.300 0.170 0.000 2.683 119 Y HA 0.197 4.746 4.550 -0.001 0.000 0.340 119 Y C 0.879 176.833 175.900 0.091 0.000 1.245 119 Y CA -0.811 57.324 58.100 0.058 0.000 1.485 119 Y CB 0.289 38.685 38.460 -0.106 0.000 1.328 119 Y HN -0.136 nan 8.280 nan 0.000 0.603 120 R N 2.302 122.955 120.500 0.255 0.000 2.758 120 R HA 0.233 4.572 4.340 -0.002 0.000 0.263 120 R C -0.527 175.942 176.300 0.282 0.000 1.010 120 R CA -0.038 56.180 56.100 0.196 0.000 1.114 120 R CB 0.174 30.569 30.300 0.158 0.000 0.985 120 R HN 0.758 nan 8.270 nan 0.000 0.439 121 L N 0.867 122.208 121.223 0.197 0.000 2.313 121 L HA 0.671 5.010 4.340 -0.002 0.000 0.268 121 L C -0.099 176.911 176.870 0.234 0.000 1.010 121 L CA -0.979 54.001 54.840 0.233 0.000 0.814 121 L CB 1.906 44.057 42.059 0.154 0.000 1.304 121 L HN 0.662 nan 8.230 nan 0.000 0.441 122 A N 1.148 124.131 122.820 0.272 0.000 2.350 122 A HA 0.720 5.040 4.320 -0.002 0.000 0.318 122 A C -2.208 175.496 177.584 0.201 0.000 1.132 122 A CA -1.377 50.814 52.037 0.257 0.000 0.811 122 A CB 1.190 20.421 19.000 0.385 0.000 1.313 122 A HN 0.555 nan 8.150 nan 0.000 0.454 123 P HA -0.007 nan 4.420 nan 0.000 0.241 123 P C 0.324 177.689 177.300 0.108 0.000 1.191 123 P CA 0.731 63.912 63.100 0.135 0.000 0.771 123 P CB 0.428 32.191 31.700 0.105 0.000 0.929 124 E N 1.179 121.440 120.200 0.103 0.000 2.038 124 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 124 E C 0.276 176.924 176.600 0.080 0.000 1.000 124 E CA 1.277 57.725 56.400 0.081 0.000 0.803 124 E CB -0.870 28.874 29.700 0.074 0.000 0.750 124 E HN 0.390 nan 8.360 nan 0.000 0.448 125 N N 1.892 120.654 118.700 0.103 0.000 2.678 125 N HA 0.179 4.918 4.740 -0.002 0.000 0.231 125 N C -2.600 172.980 175.510 0.117 0.000 1.038 125 N CA -1.283 51.825 53.050 0.096 0.000 0.932 125 N CB 1.043 39.592 38.487 0.104 0.000 1.176 125 N HN 0.054 nan 8.380 nan 0.000 0.511 126 P HA -0.040 nan 4.420 nan 0.000 0.271 126 P C -0.077 177.263 177.300 0.066 0.000 1.233 126 P CA -0.425 62.722 63.100 0.079 0.000 0.789 126 P CB 0.673 32.399 31.700 0.044 0.000 0.951 127 F N 3.374 123.234 119.950 -0.151 0.000 2.629 127 F HA 0.050 4.576 4.527 -0.002 0.000 0.369 127 F C -1.243 174.485 175.800 -0.120 0.000 1.125 127 F CA -1.052 56.821 58.000 -0.212 0.000 1.330 127 F CB -0.094 38.617 39.000 -0.482 0.000 1.071 127 F HN 0.247 nan 8.300 nan 0.000 0.595 128 P HA 0.214 nan 4.420 nan 0.000 0.236 128 P C 0.225 177.297 177.300 -0.381 0.000 1.749 128 P CA 0.415 62.869 63.100 -1.077 0.000 0.994 128 P CB 0.177 31.194 31.700 -1.138 0.000 1.599 129 A N 1.950 124.677 122.820 -0.155 0.000 1.859 129 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 129 A C 2.353 179.940 177.584 0.006 0.000 1.209 129 A CA 2.433 54.453 52.037 -0.028 0.000 0.639 129 A CB -1.455 17.583 19.000 0.063 0.000 0.835 129 A HN 0.321 nan 8.150 nan 0.000 0.450 130 A N -0.966 121.907 122.820 0.089 0.000 1.877 130 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 130 A C 2.236 179.758 177.584 -0.102 0.000 1.186 130 A CA 2.008 54.083 52.037 0.064 0.000 0.620 130 A CB -1.150 17.913 19.000 0.104 0.000 0.822 130 A HN 0.551 nan 8.150 nan 0.000 0.443 131 V N 0.680 120.535 119.914 -0.097 0.000 2.469 131 V HA -0.250 3.869 4.120 -0.002 0.000 0.251 131 V C 2.000 178.014 176.094 -0.134 0.000 1.064 131 V CA 2.321 64.540 62.300 -0.135 0.000 1.066 131 V CB -0.847 30.917 31.823 -0.098 0.000 0.667 131 V HN 0.488 nan 8.190 nan 0.000 0.461 132 D N -0.279 120.040 120.400 -0.135 0.000 2.183 132 D HA -0.104 4.535 4.640 -0.002 0.000 0.203 132 D C 1.916 178.192 176.300 -0.041 0.000 0.969 132 D CA 0.946 54.891 54.000 -0.092 0.000 0.842 132 D CB -0.236 40.502 40.800 -0.103 0.000 0.957 132 D HN 0.430 nan 8.370 nan 0.000 0.484 133 D N -0.105 120.278 120.400 -0.029 0.000 2.117 133 D HA -0.094 4.545 4.640 -0.002 0.000 0.198 133 D C 2.199 178.514 176.300 0.025 0.000 0.982 133 D CA 0.569 54.580 54.000 0.020 0.000 0.828 133 D CB -0.476 40.364 40.800 0.067 0.000 0.967 133 D HN 0.217 nan 8.370 nan 0.000 0.464 134 C N 0.653 119.912 119.300 -0.068 0.000 2.413 134 C HA -0.089 4.370 4.460 -0.002 0.000 0.276 134 C C 3.004 178.061 174.990 0.112 0.000 1.236 134 C CA 0.188 59.177 59.018 -0.047 0.000 1.735 134 C CB -0.903 26.582 27.740 -0.426 0.000 2.031 134 C HN 0.162 nan 8.230 nan 0.000 0.474 135 V N 1.544 121.492 119.914 0.058 0.000 2.287 135 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 135 V C 2.730 178.902 176.094 0.130 0.000 1.053 135 V CA 2.321 64.692 62.300 0.117 0.000 1.027 135 V CB -1.365 30.493 31.823 0.058 0.000 0.646 135 V HN 0.621 nan 8.190 nan 0.000 0.447 136 A N 0.163 123.027 122.820 0.072 0.000 1.851 136 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 136 A C 2.483 180.102 177.584 0.058 0.000 1.195 136 A CA 2.386 54.452 52.037 0.048 0.000 0.622 136 A CB -1.105 17.916 19.000 0.035 0.000 0.831 136 A HN 0.618 nan 8.150 nan 0.000 0.444 137 A N -1.724 121.157 122.820 0.101 0.000 1.958 137 A HA -0.221 4.098 4.320 -0.002 0.000 0.221 137 A C 2.161 179.794 177.584 0.080 0.000 1.178 137 A CA 1.911 54.011 52.037 0.106 0.000 0.642 137 A CB -0.839 18.290 19.000 0.215 0.000 0.816 137 A HN 0.804 nan 8.150 nan 0.000 0.453 138 Y N -0.402 119.901 120.300 0.004 0.000 2.130 138 Y HA -0.152 4.397 4.550 -0.002 0.000 0.287 138 Y C 2.641 178.498 175.900 -0.071 0.000 1.124 138 Y CA 1.752 59.831 58.100 -0.034 0.000 1.118 138 Y CB -0.245 38.226 38.460 0.019 0.000 0.994 138 Y HN 0.277 nan 8.280 nan 0.000 0.497 139 R N 0.623 121.040 120.500 -0.138 0.000 2.133 139 R HA -0.261 4.078 4.340 -0.002 0.000 0.247 139 R C 2.135 178.293 176.300 -0.237 0.000 1.151 139 R CA 1.533 57.494 56.100 -0.231 0.000 0.971 139 R CB -0.540 29.707 30.300 -0.088 0.000 0.866 139 R HN 0.507 nan 8.270 nan 0.000 0.447 140 A N 0.912 123.627 122.820 -0.174 0.000 1.854 140 A HA -0.125 4.194 4.320 -0.002 0.000 0.214 140 A C 2.025 179.437 177.584 -0.287 0.000 1.192 140 A CA 1.040 52.968 52.037 -0.182 0.000 0.611 140 A CB -0.664 18.260 19.000 -0.125 0.000 0.832 140 A HN 0.374 nan 8.150 nan 0.000 0.442 141 L N -0.065 120.944 121.223 -0.356 0.000 2.129 141 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 141 L C 2.181 178.792 176.870 -0.433 0.000 1.087 141 L CA 1.478 56.012 54.840 -0.509 0.000 0.757 141 L CB -0.538 41.251 42.059 -0.449 0.000 0.896 141 L HN 0.433 nan 8.230 nan 0.000 0.434 142 L N -0.651 120.311 121.223 -0.435 0.000 1.944 142 L HA -0.318 4.021 4.340 -0.002 0.000 0.218 142 L C 2.645 179.354 176.870 -0.269 0.000 1.075 142 L CA 2.034 56.636 54.840 -0.398 0.000 0.767 142 L CB -0.583 41.204 42.059 -0.452 0.000 0.890 142 L HN 0.248 nan 8.230 nan 0.000 0.434 143 K N -0.785 119.477 120.400 -0.229 0.000 2.015 143 K HA -0.256 4.063 4.320 -0.002 0.000 0.220 143 K C 1.934 178.440 176.600 -0.158 0.000 1.055 143 K CA 2.434 58.624 56.287 -0.161 0.000 0.951 143 K CB -0.763 31.658 32.500 -0.131 0.000 0.725 143 K HN 0.347 nan 8.250 nan 0.000 0.449 144 T N 0.975 115.409 114.554 -0.200 0.000 2.699 144 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 144 T C 1.966 176.540 174.700 -0.210 0.000 1.036 144 T CA 1.616 63.604 62.100 -0.187 0.000 1.147 144 T CB -0.352 68.367 68.868 -0.249 0.000 0.862 144 T HN 0.437 nan 8.240 nan 0.000 0.446 145 A N 0.168 122.801 122.820 -0.310 0.000 1.969 145 A HA 0.315 4.634 4.320 -0.002 0.000 0.218 145 A C 2.335 179.873 177.584 -0.076 0.000 1.169 145 A CA 1.987 53.881 52.037 -0.240 0.000 0.635 145 A CB -0.963 17.900 19.000 -0.228 0.000 0.810 145 A HN 0.813 nan 8.150 nan 0.000 0.445 146 G N -2.211 106.535 108.800 -0.090 0.000 2.527 146 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.218 146 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.218 146 G C 0.445 175.315 174.900 -0.051 0.000 1.177 146 G CA 0.755 45.825 45.100 -0.050 0.000 0.695 146 G HN 1.742 nan 8.290 nan 0.000 0.517 147 S N -0.836 114.839 115.700 -0.042 0.000 2.537 147 S HA 0.714 5.183 4.470 -0.002 0.000 0.270 147 S C 0.938 175.526 174.600 -0.020 0.000 1.142 147 S CA 0.727 58.907 58.200 -0.033 0.000 0.870 147 S CB 1.271 64.465 63.200 -0.010 0.000 1.112 147 S HN 1.842 nan 8.310 nan 0.000 0.466 148 A N 2.426 125.238 122.820 -0.013 0.000 2.186 148 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 148 A C 1.352 178.978 177.584 0.070 0.000 1.159 148 A CA 1.870 53.938 52.037 0.050 0.000 0.680 148 A CB -0.654 18.401 19.000 0.092 0.000 0.787 148 A HN 0.825 nan 8.150 nan 0.000 0.467 149 D N -0.459 119.964 120.400 0.038 0.000 2.178 149 D HA -0.069 4.570 4.640 -0.002 0.000 0.202 149 D C 1.752 178.076 176.300 0.040 0.000 0.974 149 D CA 0.980 54.998 54.000 0.029 0.000 0.841 149 D CB -0.139 40.669 40.800 0.013 0.000 0.953 149 D HN 0.290 nan 8.370 nan 0.000 0.478 150 R N -0.349 120.189 120.500 0.062 0.000 2.320 150 R HA 0.302 4.641 4.340 -0.002 0.000 0.211 150 R C 0.109 176.493 176.300 0.141 0.000 0.931 150 R CA 0.025 56.185 56.100 0.099 0.000 1.071 150 R CB 0.209 30.597 30.300 0.147 0.000 1.025 150 R HN 0.144 nan 8.270 nan 0.000 0.495 151 I N 0.416 121.059 120.570 0.121 0.000 2.412 151 I HA 0.342 4.511 4.170 -0.002 0.000 0.296 151 I C -0.377 175.807 176.117 0.111 0.000 0.987 151 I CA -0.660 60.728 61.300 0.147 0.000 1.180 151 I CB 1.867 39.989 38.000 0.204 0.000 1.340 151 I HN -0.131 nan 8.210 nan 0.000 0.455 152 I N 6.572 127.199 120.570 0.094 0.000 2.500 152 I HA 0.300 4.469 4.170 -0.002 0.000 0.286 152 I C -0.578 175.531 176.117 -0.014 0.000 1.063 152 I CA -0.698 60.639 61.300 0.063 0.000 1.062 152 I CB 1.755 39.819 38.000 0.107 0.000 1.223 152 I HN 0.286 nan 8.210 nan 0.000 0.435 153 I N 5.248 125.760 120.570 -0.096 0.000 2.441 153 I HA 0.565 4.734 4.170 -0.002 0.000 0.287 153 I C 0.558 176.521 176.117 -0.256 0.000 1.049 153 I CA 0.021 61.172 61.300 -0.249 0.000 1.381 153 I CB 0.708 38.550 38.000 -0.265 0.000 1.409 153 I HN 0.569 nan 8.210 nan 0.000 0.523 154 A N 4.205 126.771 122.820 -0.423 0.000 2.539 154 A HA 0.983 5.302 4.320 -0.002 0.000 0.296 154 A C -0.272 176.749 177.584 -0.938 0.000 1.073 154 A CA -0.211 51.559 52.037 -0.444 0.000 0.700 154 A CB 2.176 21.065 19.000 -0.186 0.000 1.296 154 A HN 0.987 nan 8.150 nan 0.000 0.405 155 G N 0.526 108.813 108.800 -0.854 0.000 2.519 155 G HA2 0.549 4.508 3.960 -0.002 0.000 0.292 155 G HA3 0.549 4.508 3.960 -0.002 0.000 0.292 155 G C -1.854 172.797 174.900 -0.415 0.000 1.507 155 G CA -0.101 44.395 45.100 -1.008 0.000 0.806 155 G HN 1.007 nan 8.290 nan 0.000 0.523 156 D N -0.551 119.723 120.400 -0.210 0.000 2.392 156 D HA 0.691 5.330 4.640 -0.002 0.000 0.246 156 D C 0.988 177.243 176.300 -0.075 0.000 1.013 156 D CA 0.332 54.280 54.000 -0.087 0.000 0.993 156 D CB 1.678 42.482 40.800 0.007 0.000 1.219 156 D HN 0.918 nan 8.370 nan 0.000 0.538 157 S N 0.115 115.788 115.700 -0.045 0.000 4.106 157 S HA -0.408 4.061 4.470 -0.002 0.000 0.541 157 S C 1.725 176.382 174.600 0.096 0.000 1.846 157 S CA 2.633 60.915 58.200 0.137 0.000 4.137 157 S CB -1.550 61.825 63.200 0.292 0.000 0.892 157 S HN 1.171 nan 8.310 nan 0.000 0.535 158 A N 0.858 123.692 122.820 0.024 0.000 2.125 158 A HA 0.224 4.543 4.320 -0.002 0.000 0.219 158 A C 2.393 179.652 177.584 -0.541 0.000 1.156 158 A CA 1.984 53.816 52.037 -0.341 0.000 0.671 158 A CB -1.477 17.056 19.000 -0.780 0.000 0.794 158 A HN 1.448 nan 8.150 nan 0.000 0.459 159 G N -0.627 107.979 108.800 -0.323 0.000 2.448 159 G HA2 0.113 4.072 3.960 -0.002 0.000 0.218 159 G HA3 0.113 4.072 3.960 -0.002 0.000 0.218 159 G C 1.392 176.194 174.900 -0.162 0.000 1.135 159 G CA 1.051 45.984 45.100 -0.277 0.000 0.784 159 G HN 0.611 nan 8.290 nan 0.000 0.543 160 G N 0.876 109.592 108.800 -0.140 0.000 2.394 160 G HA2 0.098 4.057 3.960 -0.002 0.000 0.215 160 G HA3 0.098 4.057 3.960 -0.002 0.000 0.215 160 G C 1.760 176.633 174.900 -0.044 0.000 1.165 160 G CA 1.224 46.266 45.100 -0.097 0.000 0.784 160 G HN 0.494 nan 8.290 nan 0.000 0.535 161 G N 1.010 109.791 108.800 -0.033 0.000 2.440 161 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.218 161 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.218 161 G C 1.803 176.716 174.900 0.021 0.000 1.154 161 G CA 0.766 45.881 45.100 0.025 0.000 0.767 161 G HN 0.413 nan 8.290 nan 0.000 0.552 162 L N 0.927 122.110 121.223 -0.066 0.000 2.046 162 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 162 L C 3.438 180.328 176.870 0.033 0.000 1.077 162 L CA 1.864 56.625 54.840 -0.131 0.000 0.747 162 L CB -0.822 40.916 42.059 -0.536 0.000 0.896 162 L HN 0.491 nan 8.230 nan 0.000 0.432 163 T N -3.531 111.127 114.554 0.173 0.000 2.665 163 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 163 T C 1.773 176.494 174.700 0.035 0.000 1.035 163 T CA 2.124 64.313 62.100 0.147 0.000 1.151 163 T CB -0.624 68.215 68.868 -0.049 0.000 0.862 163 T HN 0.239 nan 8.240 nan 0.000 0.438 164 T N 2.123 116.683 114.554 0.009 0.000 2.590 164 T HA 0.177 4.526 4.350 -0.002 0.000 0.257 164 T C 2.482 177.187 174.700 0.009 0.000 1.080 164 T CA 1.606 63.706 62.100 -0.000 0.000 1.180 164 T CB -1.198 67.671 68.868 0.001 0.000 0.865 164 T HN 0.600 nan 8.240 nan 0.000 0.403 165 A N 1.752 124.587 122.820 0.025 0.000 2.054 165 A HA -0.211 4.108 4.320 -0.002 0.000 0.223 165 A C 2.469 180.067 177.584 0.023 0.000 1.169 165 A CA 2.651 54.712 52.037 0.041 0.000 0.655 165 A CB -0.952 18.096 19.000 0.079 0.000 0.812 165 A HN 0.657 nan 8.150 nan 0.000 0.462 166 S N -1.885 113.814 115.700 -0.001 0.000 2.425 166 S HA 0.016 4.485 4.470 -0.002 0.000 0.225 166 S C 1.690 176.277 174.600 -0.023 0.000 1.024 166 S CA 1.166 59.356 58.200 -0.017 0.000 0.951 166 S CB -0.229 62.959 63.200 -0.021 0.000 0.796 166 S HN 0.345 nan 8.310 nan 0.000 0.498 167 M N 1.175 120.748 119.600 -0.046 0.000 2.506 167 M HA 0.353 4.832 4.480 -0.002 0.000 0.260 167 M C 1.840 178.129 176.300 -0.019 0.000 1.104 167 M CA 0.417 55.670 55.300 -0.079 0.000 1.112 167 M CB -1.373 31.155 32.600 -0.119 0.000 1.401 167 M HN 0.319 nan 8.290 nan 0.000 0.473 168 L N -0.221 121.001 121.223 -0.001 0.000 2.109 168 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 168 L C 2.585 179.468 176.870 0.022 0.000 1.086 168 L CA 1.149 55.998 54.840 0.015 0.000 0.760 168 L CB -0.382 41.691 42.059 0.024 0.000 0.910 168 L HN 0.294 nan 8.230 nan 0.000 0.437 169 K N 0.157 120.570 120.400 0.021 0.000 2.076 169 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 169 K C 2.094 178.713 176.600 0.032 0.000 1.051 169 K CA 0.978 57.278 56.287 0.022 0.000 0.949 169 K CB -0.014 32.492 32.500 0.009 0.000 0.726 169 K HN 0.212 nan 8.250 nan 0.000 0.443 170 A N 1.712 124.557 122.820 0.043 0.000 2.076 170 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 170 A C 1.976 179.609 177.584 0.081 0.000 1.160 170 A CA 1.639 53.730 52.037 0.090 0.000 0.653 170 A CB -0.381 18.696 19.000 0.128 0.000 0.801 170 A HN 0.365 nan 8.150 nan 0.000 0.455 171 K N -0.300 120.129 120.400 0.050 0.000 2.044 171 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 171 K C 1.895 178.516 176.600 0.035 0.000 1.049 171 K CA 1.151 57.465 56.287 0.044 0.000 0.945 171 K CB -0.147 32.371 32.500 0.030 0.000 0.724 171 K HN 0.467 nan 8.250 nan 0.000 0.440 172 E N 0.492 120.710 120.200 0.029 0.000 2.516 172 E HA -0.153 4.196 4.350 -0.002 0.000 0.199 172 E C 0.113 176.726 176.600 0.021 0.000 1.069 172 E CA 0.785 57.198 56.400 0.022 0.000 0.876 172 E CB 0.221 29.933 29.700 0.020 0.000 0.843 172 E HN 0.294 nan 8.360 nan 0.000 0.530 173 D N -1.050 119.367 120.400 0.028 0.000 2.355 173 D HA 0.127 4.766 4.640 -0.002 0.000 0.206 173 D C 1.194 177.507 176.300 0.021 0.000 1.010 173 D CA 1.112 55.126 54.000 0.023 0.000 0.875 173 D CB 0.887 41.705 40.800 0.031 0.000 0.966 173 D HN 0.363 nan 8.370 nan 0.000 0.512 174 G N 0.094 108.911 108.800 0.029 0.000 2.253 174 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.209 174 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.209 174 G C 0.205 175.123 174.900 0.031 0.000 0.997 174 G CA -0.266 44.848 45.100 0.023 0.000 0.640 174 G HN 0.251 nan 8.290 nan 0.000 0.496 175 L N 3.454 124.707 121.223 0.051 0.000 2.499 175 L HA 0.298 4.637 4.340 -0.002 0.000 0.273 175 L C -1.221 175.713 176.870 0.107 0.000 1.195 175 L CA -1.329 53.553 54.840 0.070 0.000 0.882 175 L CB 0.312 42.454 42.059 0.137 0.000 1.133 175 L HN 0.095 nan 8.230 nan 0.000 0.483 176 P HA 0.076 nan 4.420 nan 0.000 0.275 176 P C -0.568 176.839 177.300 0.178 0.000 1.227 176 P CA -0.530 62.626 63.100 0.093 0.000 0.781 176 P CB 0.864 32.593 31.700 0.048 0.000 0.906 177 M N 4.461 124.134 119.600 0.122 0.000 2.245 177 M HA 0.184 4.663 4.480 -0.002 0.000 0.344 177 M C -1.493 174.884 176.300 0.127 0.000 1.170 177 M CA -1.886 53.477 55.300 0.104 0.000 1.135 177 M CB -0.660 31.968 32.600 0.048 0.000 1.574 177 M HN 0.337 nan 8.290 nan 0.000 0.452 178 P HA 0.194 nan 4.420 nan 0.000 0.293 178 P C 0.105 177.443 177.300 0.064 0.000 1.298 178 P CA -0.129 63.049 63.100 0.130 0.000 0.757 178 P CB 0.327 32.082 31.700 0.091 0.000 1.262 179 A N -0.466 122.387 122.820 0.055 0.000 1.902 179 A HA 0.235 4.554 4.320 -0.002 0.000 0.217 179 A C 1.218 178.810 177.584 0.013 0.000 1.181 179 A CA 1.951 53.997 52.037 0.014 0.000 0.623 179 A CB -1.298 17.700 19.000 -0.002 0.000 0.818 179 A HN 0.809 nan 8.150 nan 0.000 0.443 180 G N -2.600 106.242 108.800 0.069 0.000 2.466 180 G HA2 0.494 4.453 3.960 -0.002 0.000 0.291 180 G HA3 0.494 4.453 3.960 -0.002 0.000 0.291 180 G C -1.540 173.480 174.900 0.201 0.000 1.460 180 G CA -0.804 44.409 45.100 0.189 0.000 0.791 180 G HN 0.354 nan 8.290 nan 0.000 0.505 181 L N 0.457 121.816 121.223 0.227 0.000 2.362 181 L HA 0.696 5.035 4.340 -0.002 0.000 0.275 181 L C -0.538 176.299 176.870 -0.055 0.000 0.998 181 L CA -1.188 53.683 54.840 0.051 0.000 0.820 181 L CB 2.017 44.074 42.059 -0.003 0.000 1.270 181 L HN 0.273 nan 8.230 nan 0.000 0.415 182 V N 4.178 124.021 119.914 -0.118 0.000 2.409 182 V HA 0.531 4.650 4.120 -0.002 0.000 0.291 182 V C -0.067 175.898 176.094 -0.216 0.000 1.020 182 V CA -0.294 61.863 62.300 -0.239 0.000 0.848 182 V CB 1.836 33.548 31.823 -0.184 0.000 0.990 182 V HN 0.737 nan 8.190 nan 0.000 0.430 183 M N 5.889 125.363 119.600 -0.210 0.000 2.326 183 M HA 0.579 5.058 4.480 -0.002 0.000 0.306 183 M C -1.726 174.499 176.300 -0.125 0.000 1.054 183 M CA -0.664 54.543 55.300 -0.155 0.000 0.922 183 M CB 2.283 34.822 32.600 -0.101 0.000 1.632 183 M HN 0.321 nan 8.290 nan 0.000 0.436 184 L N 2.412 123.563 121.223 -0.121 0.000 2.298 184 L HA 0.429 4.768 4.340 -0.002 0.000 0.284 184 L C 0.280 177.083 176.870 -0.112 0.000 1.013 184 L CA 0.061 54.832 54.840 -0.116 0.000 0.824 184 L CB 1.475 43.434 42.059 -0.167 0.000 1.221 184 L HN 0.866 nan 8.230 nan 0.000 0.418 185 S N 2.907 118.579 115.700 -0.047 0.000 3.447 185 S HA -0.134 4.335 4.470 -0.002 0.000 0.371 185 S C -2.300 172.334 174.600 0.056 0.000 0.951 185 S CA -0.442 57.748 58.200 -0.017 0.000 1.269 185 S CB -1.559 61.482 63.200 -0.265 0.000 0.919 185 S HN 0.467 nan 8.310 nan 0.000 0.516 186 P HA 0.154 nan 4.420 nan 0.000 0.265 186 P C -0.245 177.206 177.300 0.252 0.000 1.193 186 P CA 0.149 63.316 63.100 0.111 0.000 0.765 186 P CB 0.296 32.033 31.700 0.060 0.000 0.823 187 F N 4.552 124.535 119.950 0.056 0.000 2.291 187 F HA 0.242 4.769 4.527 -0.001 0.000 0.368 187 F C 0.686 176.544 175.800 0.097 0.000 1.085 187 F CA -0.771 57.281 58.000 0.088 0.000 1.165 187 F CB 0.590 39.638 39.000 0.080 0.000 1.429 187 F HN 0.068 nan 8.300 nan 0.000 0.503 188 V N -0.104 119.905 119.914 0.158 0.000 3.502 188 V HA 0.239 4.358 4.120 -0.002 0.000 0.288 188 V C -0.401 175.659 176.094 -0.056 0.000 1.461 188 V CA -0.012 62.288 62.300 -0.001 0.000 1.029 188 V CB 0.375 32.206 31.823 0.014 0.000 0.843 188 V HN 0.581 nan 8.190 nan 0.000 0.438 189 D N 0.755 121.152 120.400 -0.004 0.000 2.438 189 D HA 0.382 5.021 4.640 -0.002 0.000 0.257 189 D C 0.467 176.807 176.300 0.067 0.000 1.148 189 D CA -0.477 53.535 54.000 0.021 0.000 0.902 189 D CB 1.253 42.064 40.800 0.019 0.000 1.062 189 D HN 0.050 nan 8.370 nan 0.000 0.518 190 L N 2.762 123.966 121.223 -0.031 0.000 2.675 190 L HA 0.051 4.391 4.340 -0.002 0.000 0.238 190 L C 2.303 179.228 176.870 0.092 0.000 1.155 190 L CA 1.035 55.856 54.840 -0.031 0.000 0.881 190 L CB -0.810 41.174 42.059 -0.125 0.000 1.008 190 L HN 0.549 nan 8.230 nan 0.000 0.443 191 T N -4.344 110.293 114.554 0.139 0.000 3.081 191 T HA 0.075 4.424 4.350 -0.002 0.000 0.250 191 T C 1.016 175.792 174.700 0.127 0.000 1.100 191 T CA -0.309 61.864 62.100 0.121 0.000 1.038 191 T CB -0.445 68.510 68.868 0.145 0.000 0.962 191 T HN 0.209 nan 8.240 nan 0.000 0.516 192 L N 1.838 123.160 121.223 0.164 0.000 3.954 192 L HA -0.198 4.141 4.340 -0.002 0.000 0.462 192 L C 0.946 177.874 176.870 0.097 0.000 1.195 192 L CA 0.360 55.288 54.840 0.147 0.000 0.739 192 L CB -2.867 39.276 42.059 0.139 0.000 1.599 192 L HN 0.587 nan 8.230 nan 0.000 0.838 193 S N -3.151 112.610 115.700 0.102 0.000 2.733 193 S HA 0.278 4.747 4.470 -0.002 0.000 0.247 193 S C 0.835 175.488 174.600 0.088 0.000 1.043 193 S CA -0.791 57.458 58.200 0.081 0.000 1.066 193 S CB 0.673 63.926 63.200 0.088 0.000 1.045 193 S HN 0.532 nan 8.310 nan 0.000 0.586 194 R N -0.104 120.459 120.500 0.106 0.000 2.668 194 R HA 0.243 4.582 4.340 -0.002 0.000 0.268 194 R C 0.890 177.287 176.300 0.160 0.000 1.232 194 R CA -0.394 55.788 56.100 0.137 0.000 1.166 194 R CB 0.082 30.465 30.300 0.139 0.000 1.179 194 R HN 0.345 nan 8.270 nan 0.000 0.606 195 W N 1.609 122.919 121.300 0.017 0.000 2.304 195 W HA -0.300 4.359 4.660 -0.001 0.000 0.328 195 W C 2.563 179.084 176.519 0.004 0.000 1.242 195 W CA 2.799 60.150 57.345 0.009 0.000 1.243 195 W CB -0.668 28.796 29.460 0.005 0.000 1.170 195 W HN 0.700 nan 8.180 nan 0.000 0.460 196 S N 0.575 116.456 115.700 0.301 0.000 2.380 196 S HA -0.365 4.104 4.470 -0.002 0.000 0.229 196 S C 1.547 176.083 174.600 -0.107 0.000 1.043 196 S CA 1.851 60.090 58.200 0.066 0.000 1.038 196 S CB -1.411 61.925 63.200 0.228 0.000 0.872 196 S HN 0.504 nan 8.310 nan 0.000 0.456 197 N N 2.316 120.996 118.700 -0.033 0.000 2.073 197 N HA -0.187 4.552 4.740 -0.002 0.000 0.199 197 N C 2.100 177.540 175.510 -0.117 0.000 1.023 197 N CA 2.491 55.510 53.050 -0.053 0.000 0.880 197 N CB -0.498 37.988 38.487 -0.001 0.000 1.052 197 N HN 0.815 nan 8.380 nan 0.000 0.449 198 S N -1.076 114.521 115.700 -0.172 0.000 2.452 198 S HA 0.146 4.615 4.470 -0.002 0.000 0.225 198 S C 1.638 176.060 174.600 -0.296 0.000 1.057 198 S CA 0.331 58.414 58.200 -0.195 0.000 0.949 198 S CB -0.356 62.744 63.200 -0.165 0.000 0.836 198 S HN 0.180 nan 8.310 nan 0.000 0.518 199 N N 1.873 120.262 118.700 -0.518 0.000 2.104 199 N HA 0.102 4.841 4.740 -0.002 0.000 0.190 199 N C 1.322 176.562 175.510 -0.449 0.000 1.024 199 N CA 1.562 54.211 53.050 -0.669 0.000 0.853 199 N CB -0.351 37.213 38.487 -1.538 0.000 1.008 199 N HN 0.386 nan 8.380 nan 0.000 0.424 200 L N -0.327 120.668 121.223 -0.381 0.000 2.628 200 L HA 0.343 4.682 4.340 -0.002 0.000 0.229 200 L C 1.869 178.622 176.870 -0.195 0.000 1.137 200 L CA -0.234 54.471 54.840 -0.226 0.000 0.909 200 L CB -0.232 41.745 42.059 -0.138 0.000 1.137 200 L HN 0.133 nan 8.230 nan 0.000 0.470 201 A N 0.469 123.177 122.820 -0.186 0.000 1.915 201 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 201 A C 1.011 178.516 177.584 -0.131 0.000 1.198 201 A CA 1.886 53.837 52.037 -0.143 0.000 0.647 201 A CB -0.340 18.589 19.000 -0.118 0.000 0.825 201 A HN 0.355 nan 8.150 nan 0.000 0.456 202 D N -0.926 119.404 120.400 -0.117 0.000 3.179 202 D HA 0.332 4.971 4.640 -0.002 0.000 0.267 202 D C 0.912 177.136 176.300 -0.127 0.000 1.348 202 D CA 0.043 54.005 54.000 -0.064 0.000 0.897 202 D CB 0.160 40.954 40.800 -0.011 0.000 1.062 202 D HN 0.566 nan 8.370 nan 0.000 0.494 203 R N -0.734 119.558 120.500 -0.347 0.000 2.636 203 R HA 0.048 4.387 4.340 -0.002 0.000 0.259 203 R C -0.092 175.539 176.300 -1.114 0.000 0.970 203 R CA -0.426 55.278 56.100 -0.660 0.000 1.107 203 R CB 0.929 31.025 30.300 -0.339 0.000 1.687 203 R HN -0.073 nan 8.270 nan 0.000 0.527 204 D N 0.955 120.962 120.400 -0.654 0.000 2.393 204 D HA 0.090 4.729 4.640 -0.002 0.000 0.232 204 D C 0.092 176.133 176.300 -0.433 0.000 1.192 204 D CA -0.256 53.447 54.000 -0.496 0.000 0.882 204 D CB 0.448 41.095 40.800 -0.256 0.000 1.038 204 D HN -0.050 nan 8.370 nan 0.000 0.499 205 F N 2.588 122.475 119.950 -0.105 0.000 2.789 205 F HA 0.133 4.660 4.527 -0.001 0.000 0.300 205 F C 1.648 177.386 175.800 -0.104 0.000 1.132 205 F CA -0.075 57.856 58.000 -0.114 0.000 1.404 205 F CB -0.110 38.799 39.000 -0.152 0.000 1.114 205 F HN 0.310 nan 8.300 nan 0.000 0.584 206 L N -0.747 120.484 121.223 0.013 0.000 2.416 206 L HA 0.342 4.681 4.340 -0.002 0.000 0.188 206 L C 1.479 178.307 176.870 -0.069 0.000 1.145 206 L CA 0.263 55.106 54.840 0.005 0.000 0.826 206 L CB -0.953 41.134 42.059 0.047 0.000 1.064 206 L HN -0.101 nan 8.230 nan 0.000 0.490 207 A N 1.665 124.378 122.820 -0.178 0.000 2.906 207 A HA 0.205 4.524 4.320 -0.002 0.000 0.289 207 A C -0.019 177.456 177.584 -0.183 0.000 1.675 207 A CA -0.124 51.744 52.037 -0.282 0.000 1.372 207 A CB -0.838 17.845 19.000 -0.528 0.000 1.091 207 A HN 0.324 nan 8.150 nan 0.000 0.579 208 E N 2.337 122.473 120.200 -0.107 0.000 2.314 208 E HA 0.194 4.543 4.350 -0.002 0.000 0.262 208 E C -1.669 174.893 176.600 -0.064 0.000 1.093 208 E CA -1.954 54.407 56.400 -0.066 0.000 0.908 208 E CB 0.462 30.152 29.700 -0.016 0.000 1.091 208 E HN 0.259 nan 8.360 nan 0.000 0.425 209 P HA -0.263 nan 4.420 nan 0.000 0.207 209 P C 0.248 177.540 177.300 -0.014 0.000 1.115 209 P CA 1.690 64.772 63.100 -0.031 0.000 0.956 209 P CB 0.036 31.723 31.700 -0.022 0.000 0.774 210 D N -1.506 118.892 120.400 -0.003 0.000 2.158 210 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 210 D C 1.781 178.091 176.300 0.016 0.000 0.995 210 D CA 1.802 55.809 54.000 0.011 0.000 0.846 210 D CB -1.247 39.560 40.800 0.012 0.000 0.941 210 D HN 0.237 nan 8.370 nan 0.000 0.456 211 T N 0.504 115.059 114.554 0.001 0.000 2.684 211 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 211 T C 2.068 176.773 174.700 0.008 0.000 1.036 211 T CA 0.738 62.840 62.100 0.002 0.000 1.148 211 T CB -0.384 68.468 68.868 -0.026 0.000 0.863 211 T HN 0.119 nan 8.240 nan 0.000 0.436 212 L N 0.648 121.855 121.223 -0.026 0.000 2.005 212 L HA 0.052 4.391 4.340 -0.002 0.000 0.207 212 L C 3.085 180.024 176.870 0.115 0.000 1.072 212 L CA 1.403 56.244 54.840 0.001 0.000 0.744 212 L CB -1.043 40.969 42.059 -0.079 0.000 0.895 212 L HN 0.367 nan 8.230 nan 0.000 0.433 213 G N -0.629 108.218 108.800 0.078 0.000 2.476 213 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.218 213 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.218 213 G C 1.462 176.422 174.900 0.100 0.000 1.164 213 G CA 1.036 46.190 45.100 0.089 0.000 0.768 213 G HN 0.462 nan 8.290 nan 0.000 0.560 214 E N -0.181 120.071 120.200 0.086 0.000 2.051 214 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 214 E C 2.581 179.259 176.600 0.130 0.000 0.991 214 E CA 0.995 57.449 56.400 0.090 0.000 0.799 214 E CB -0.185 29.558 29.700 0.072 0.000 0.748 214 E HN 0.500 nan 8.360 nan 0.000 0.449 215 M N 0.087 119.785 119.600 0.163 0.000 2.132 215 M HA -0.127 4.353 4.480 -0.002 0.000 0.263 215 M C 2.647 179.118 176.300 0.286 0.000 1.065 215 M CA 1.234 56.675 55.300 0.236 0.000 1.122 215 M CB -0.229 32.536 32.600 0.275 0.000 1.365 215 M HN 0.071 nan 8.290 nan 0.000 0.411 216 S N 0.953 116.823 115.700 0.283 0.000 2.359 216 S HA -0.210 4.259 4.470 -0.002 0.000 0.224 216 S C 1.809 176.495 174.600 0.144 0.000 1.035 216 S CA 1.983 60.327 58.200 0.239 0.000 1.018 216 S CB -0.289 63.048 63.200 0.229 0.000 0.876 216 S HN 0.661 nan 8.310 nan 0.000 0.448 217 E N 0.568 120.836 120.200 0.114 0.000 2.152 217 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 217 E C 2.186 178.830 176.600 0.074 0.000 0.983 217 E CA 1.002 57.443 56.400 0.067 0.000 0.818 217 E CB -0.537 29.195 29.700 0.054 0.000 0.758 217 E HN 0.502 nan 8.360 nan 0.000 0.467 218 L N -0.183 121.112 121.223 0.120 0.000 2.093 218 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 218 L C 2.569 179.542 176.870 0.172 0.000 1.085 218 L CA 1.465 56.386 54.840 0.135 0.000 0.755 218 L CB -0.448 41.706 42.059 0.157 0.000 0.904 218 L HN 0.232 nan 8.230 nan 0.000 0.435 219 Y N -0.398 119.923 120.300 0.035 0.000 2.153 219 Y HA -0.229 4.320 4.550 -0.002 0.000 0.289 219 Y C 2.620 178.457 175.900 -0.105 0.000 1.119 219 Y CA 1.440 59.519 58.100 -0.035 0.000 1.116 219 Y CB 0.008 38.389 38.460 -0.132 0.000 1.004 219 Y HN -0.098 nan 8.280 nan 0.000 0.501 220 V N 0.463 120.259 119.914 -0.197 0.000 2.324 220 V HA -0.126 3.993 4.120 -0.002 0.000 0.250 220 V C 1.605 177.563 176.094 -0.227 0.000 1.060 220 V CA 2.113 64.216 62.300 -0.327 0.000 1.042 220 V CB -1.394 30.312 31.823 -0.195 0.000 0.650 220 V HN 0.899 nan 8.190 nan 0.000 0.450 221 G N -0.171 108.568 108.800 -0.102 0.000 2.629 221 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.313 221 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.313 221 G C 0.835 175.694 174.900 -0.068 0.000 1.217 221 G CA 0.239 45.305 45.100 -0.058 0.000 0.994 221 G HN 1.741 nan 8.290 nan 0.000 0.549 222 G N 0.383 109.146 108.800 -0.061 0.000 3.639 222 G HA2 0.509 4.468 3.960 -0.002 0.000 0.279 222 G HA3 0.509 4.468 3.960 -0.002 0.000 0.279 222 G C 0.260 175.112 174.900 -0.081 0.000 1.312 222 G CA 0.711 45.778 45.100 -0.056 0.000 1.355 222 G HN 0.533 nan 8.290 nan 0.000 0.595 223 E N -0.143 119.978 120.200 -0.132 0.000 2.396 223 E HA 0.235 4.584 4.350 -0.002 0.000 0.251 223 E C -1.101 175.388 176.600 -0.186 0.000 0.949 223 E CA -0.760 55.531 56.400 -0.183 0.000 0.834 223 E CB 1.276 30.783 29.700 -0.323 0.000 1.309 223 E HN 0.051 nan 8.360 nan 0.000 0.405 224 D N 0.820 121.090 120.400 -0.217 0.000 2.347 224 D HA 0.111 4.750 4.640 -0.002 0.000 0.235 224 D C 0.959 177.123 176.300 -0.227 0.000 1.149 224 D CA -0.028 53.857 54.000 -0.192 0.000 0.850 224 D CB 0.609 41.306 40.800 -0.172 0.000 1.061 224 D HN 0.302 nan 8.370 nan 0.000 0.487 225 R N 2.512 122.903 120.500 -0.181 0.000 2.113 225 R HA -0.160 4.179 4.340 -0.002 0.000 0.244 225 R C 1.299 177.501 176.300 -0.163 0.000 1.142 225 R CA 1.532 57.537 56.100 -0.157 0.000 0.953 225 R CB 0.164 30.402 30.300 -0.103 0.000 0.860 225 R HN 0.345 nan 8.270 nan 0.000 0.438 226 K N 0.633 120.898 120.400 -0.225 0.000 2.589 226 K HA -0.004 4.315 4.320 -0.002 0.000 0.204 226 K C -0.231 176.254 176.600 -0.192 0.000 1.029 226 K CA -0.183 55.908 56.287 -0.327 0.000 1.177 226 K CB -0.334 31.784 32.500 -0.637 0.000 0.902 226 K HN 0.223 nan 8.250 nan 0.000 0.501 227 N N 2.000 120.589 118.700 -0.185 0.000 2.468 227 N HA -0.026 4.713 4.740 -0.002 0.000 0.265 227 N C -1.338 174.119 175.510 -0.089 0.000 1.199 227 N CA -1.306 51.639 53.050 -0.175 0.000 0.928 227 N CB 0.901 39.196 38.487 -0.320 0.000 1.059 227 N HN -0.102 nan 8.380 nan 0.000 0.467 228 P HA -0.216 nan 4.420 nan 0.000 0.216 228 P C 1.060 178.372 177.300 0.022 0.000 1.154 228 P CA 1.028 64.149 63.100 0.035 0.000 0.865 228 P CB 0.191 31.914 31.700 0.038 0.000 0.789 229 L N -1.407 119.826 121.223 0.016 0.000 2.552 229 L HA 0.069 4.408 4.340 -0.002 0.000 0.227 229 L C 2.409 179.289 176.870 0.017 0.000 1.146 229 L CA 1.005 55.902 54.840 0.096 0.000 0.858 229 L CB -1.021 41.226 42.059 0.313 0.000 0.969 229 L HN -0.032 nan 8.230 nan 0.000 0.451 230 I N -2.686 117.768 120.570 -0.193 0.000 3.445 230 I HA 0.049 4.218 4.170 -0.002 0.000 0.288 230 I C 0.285 176.332 176.117 -0.117 0.000 1.198 230 I CA 0.295 61.431 61.300 -0.273 0.000 1.417 230 I CB 0.400 38.060 38.000 -0.568 0.000 1.205 230 I HN -0.065 nan 8.210 nan 0.000 0.448 231 S N 1.653 117.323 115.700 -0.050 0.000 2.158 231 S HA 0.279 4.748 4.470 -0.002 0.000 0.160 231 S C -1.959 172.670 174.600 0.048 0.000 1.693 231 S CA -0.843 57.372 58.200 0.026 0.000 1.251 231 S CB 1.012 64.319 63.200 0.177 0.000 1.153 231 S HN -0.067 nan 8.310 nan 0.000 0.439 232 P HA -0.145 nan 4.420 nan 0.000 0.218 232 P C 1.470 178.744 177.300 -0.043 0.000 1.147 232 P CA 0.687 63.788 63.100 0.002 0.000 0.827 232 P CB 0.165 31.867 31.700 0.003 0.000 0.778 233 V N -2.127 117.705 119.914 -0.136 0.000 2.867 233 V HA -0.208 3.911 4.120 -0.002 0.000 0.260 233 V C 1.154 177.033 176.094 -0.358 0.000 1.099 233 V CA 1.758 63.892 62.300 -0.276 0.000 1.122 233 V CB -1.027 30.547 31.823 -0.414 0.000 0.708 233 V HN 0.143 nan 8.190 nan 0.000 0.490 234 Y N -0.861 119.432 120.300 -0.011 0.000 2.481 234 Y HA 0.597 5.146 4.550 -0.002 0.000 0.247 234 Y C 1.094 176.985 175.900 -0.014 0.000 1.151 234 Y CA -0.195 57.897 58.100 -0.015 0.000 1.238 234 Y CB -0.273 38.170 38.460 -0.028 0.000 1.179 234 Y HN 0.214 nan 8.280 nan 0.000 0.524 235 A N 0.122 122.999 122.820 0.095 0.000 2.259 235 A HA 0.286 4.605 4.320 -0.002 0.000 0.278 235 A C -0.390 177.220 177.584 0.044 0.000 1.107 235 A CA -0.262 51.813 52.037 0.063 0.000 0.828 235 A CB 0.067 19.093 19.000 0.043 0.000 1.111 235 A HN 0.182 nan 8.150 nan 0.000 0.498 236 D N 0.647 121.068 120.400 0.035 0.000 2.494 236 D HA 0.270 4.909 4.640 -0.002 0.000 0.217 236 D C 0.374 176.687 176.300 0.021 0.000 1.153 236 D CA -0.069 53.948 54.000 0.027 0.000 0.954 236 D CB -0.446 40.369 40.800 0.024 0.000 1.034 236 D HN 0.359 nan 8.370 nan 0.000 0.518 237 L N 1.984 123.217 121.223 0.017 0.000 2.711 237 L HA 0.011 4.350 4.340 -0.002 0.000 0.242 237 L C 0.905 177.784 176.870 0.015 0.000 1.153 237 L CA -0.086 54.762 54.840 0.013 0.000 0.898 237 L CB -0.908 41.155 42.059 0.007 0.000 1.044 237 L HN 0.302 nan 8.230 nan 0.000 0.437 238 S N -0.538 115.172 115.700 0.016 0.000 2.562 238 S HA 0.452 4.921 4.470 -0.002 0.000 0.281 238 S C 1.284 175.894 174.600 0.017 0.000 1.333 238 S CA -0.027 58.183 58.200 0.016 0.000 1.052 238 S CB 1.489 64.698 63.200 0.016 0.000 0.884 238 S HN 0.474 nan 8.310 nan 0.000 0.506 239 G N 1.416 110.227 108.800 0.018 0.000 2.234 239 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.235 239 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.235 239 G C -0.013 174.900 174.900 0.021 0.000 0.997 239 G CA -0.051 45.061 45.100 0.020 0.000 0.623 239 G HN 0.746 nan 8.290 nan 0.000 0.514 240 L N 3.295 124.529 121.223 0.020 0.000 2.426 240 L HA 0.326 4.665 4.340 -0.002 0.000 0.271 240 L C -0.863 176.025 176.870 0.029 0.000 1.169 240 L CA -1.627 53.224 54.840 0.018 0.000 0.836 240 L CB 0.204 42.271 42.059 0.013 0.000 1.112 240 L HN 0.093 nan 8.230 nan 0.000 0.465 241 P HA -0.015 nan 4.420 nan 0.000 0.269 241 P C -0.790 176.560 177.300 0.083 0.000 1.217 241 P CA -0.445 62.685 63.100 0.050 0.000 0.783 241 P CB 0.292 32.020 31.700 0.046 0.000 0.898 242 E N 2.102 122.368 120.200 0.111 0.000 2.467 242 E HA 0.161 4.510 4.350 -0.002 0.000 0.264 242 E C 0.086 176.850 176.600 0.274 0.000 1.020 242 E CA -0.144 56.362 56.400 0.178 0.000 0.945 242 E CB -0.066 29.751 29.700 0.196 0.000 0.942 242 E HN 0.427 nan 8.360 nan 0.000 0.449 243 M N 1.775 121.497 119.600 0.203 0.000 2.395 243 M HA 0.460 4.939 4.480 -0.002 0.000 0.307 243 M C -1.602 174.629 176.300 -0.114 0.000 1.091 243 M CA -1.413 53.934 55.300 0.079 0.000 0.919 243 M CB 1.715 34.321 32.600 0.010 0.000 1.662 243 M HN 0.507 nan 8.290 nan 0.000 0.440 244 L N 4.519 125.425 121.223 -0.529 0.000 2.307 244 L HA 0.730 5.069 4.340 -0.002 0.000 0.282 244 L C -1.494 175.137 176.870 -0.398 0.000 1.051 244 L CA -0.407 53.974 54.840 -0.766 0.000 0.804 244 L CB 1.250 42.274 42.059 -1.724 0.000 1.197 244 L HN 0.830 nan 8.230 nan 0.000 0.431 245 I N 4.927 125.387 120.570 -0.183 0.000 2.500 245 I HA 0.327 4.496 4.170 -0.002 0.000 0.286 245 I C -0.685 175.551 176.117 0.199 0.000 1.063 245 I CA -0.499 60.781 61.300 -0.035 0.000 1.062 245 I CB 1.379 39.377 38.000 -0.004 0.000 1.223 245 I HN 0.644 nan 8.210 nan 0.000 0.435 246 H N 4.461 123.552 119.070 0.035 0.000 2.567 246 H HA 0.797 5.352 4.556 -0.002 0.000 0.345 246 H C -1.003 174.452 175.328 0.213 0.000 1.169 246 H CA -0.967 55.216 56.048 0.224 0.000 1.227 246 H CB 3.244 33.148 29.762 0.236 0.000 1.607 246 H HN 0.306 nan 8.280 nan 0.000 0.534 247 V N 0.929 121.145 119.914 0.504 0.000 3.177 247 V HA 0.466 4.585 4.120 -0.002 0.000 0.287 247 V C -0.788 175.598 176.094 0.486 0.000 1.465 247 V CA -0.450 62.080 62.300 0.384 0.000 1.020 247 V CB 2.148 34.110 31.823 0.231 0.000 1.152 247 V HN 0.921 nan 8.190 nan 0.000 0.448 248 G N 1.481 110.507 108.800 0.375 0.000 2.477 248 G HA2 0.485 4.444 3.960 -0.002 0.000 0.304 248 G HA3 0.485 4.444 3.960 -0.002 0.000 0.304 248 G C 0.964 175.946 174.900 0.137 0.000 1.175 248 G CA 0.210 45.449 45.100 0.233 0.000 0.907 248 G HN 1.562 nan 8.290 nan 0.000 0.509 249 S N -0.456 115.286 115.700 0.069 0.000 2.489 249 S HA -0.002 4.467 4.470 -0.002 0.000 0.228 249 S C 0.678 175.295 174.600 0.028 0.000 0.995 249 S CA 0.646 58.875 58.200 0.049 0.000 0.934 249 S CB 0.175 63.387 63.200 0.020 0.000 0.771 249 S HN 0.459 nan 8.310 nan 0.000 0.522 250 E N 1.981 122.179 120.200 -0.002 0.000 2.462 250 E HA 0.370 4.719 4.350 -0.002 0.000 0.255 250 E C -0.671 175.884 176.600 -0.076 0.000 1.311 250 E CA 0.034 56.390 56.400 -0.074 0.000 1.629 250 E CB -0.048 29.572 29.700 -0.135 0.000 1.510 250 E HN 0.688 nan 8.360 nan 0.000 0.438 251 E N -0.130 120.066 120.200 -0.007 0.000 2.248 251 E HA 0.493 4.842 4.350 -0.002 0.000 0.267 251 E C 0.164 176.758 176.600 -0.009 0.000 0.877 251 E CA -0.612 55.794 56.400 0.010 0.000 0.759 251 E CB 1.956 31.728 29.700 0.119 0.000 1.182 251 E HN 0.118 nan 8.360 nan 0.000 0.418 252 A N 3.143 125.923 122.820 -0.066 0.000 2.119 252 A HA 0.012 4.331 4.320 -0.002 0.000 0.217 252 A C 1.290 178.868 177.584 -0.010 0.000 1.153 252 A CA 0.716 52.712 52.037 -0.067 0.000 0.692 252 A CB -0.129 18.803 19.000 -0.114 0.000 0.799 252 A HN 0.562 nan 8.150 nan 0.000 0.458 253 L N -0.053 121.175 121.223 0.010 0.000 2.791 253 L HA 0.138 4.477 4.340 -0.002 0.000 0.239 253 L C 1.738 178.684 176.870 0.126 0.000 1.203 253 L CA -0.319 54.564 54.840 0.071 0.000 1.002 253 L CB 0.152 42.241 42.059 0.050 0.000 1.295 253 L HN 0.355 nan 8.230 nan 0.000 0.504 254 L N -0.143 121.157 121.223 0.127 0.000 2.017 254 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 254 L C 2.389 179.340 176.870 0.134 0.000 1.073 254 L CA 1.906 56.831 54.840 0.142 0.000 0.745 254 L CB -0.508 41.650 42.059 0.164 0.000 0.894 254 L HN 0.138 nan 8.230 nan 0.000 0.432 255 S N -0.347 115.449 115.700 0.158 0.000 2.440 255 S HA -0.187 4.282 4.470 -0.002 0.000 0.238 255 S C 1.454 176.111 174.600 0.095 0.000 1.010 255 S CA 1.321 59.603 58.200 0.137 0.000 0.972 255 S CB -0.571 62.740 63.200 0.186 0.000 0.774 255 S HN 0.575 nan 8.310 nan 0.000 0.501 256 D N 0.796 121.263 120.400 0.110 0.000 2.183 256 D HA 0.026 4.665 4.640 -0.002 0.000 0.203 256 D C 2.077 178.420 176.300 0.072 0.000 0.969 256 D CA 0.836 54.895 54.000 0.099 0.000 0.842 256 D CB -0.078 40.823 40.800 0.170 0.000 0.957 256 D HN 0.219 nan 8.370 nan 0.000 0.484 257 S N -0.653 115.097 115.700 0.084 0.000 2.371 257 S HA -0.124 4.345 4.470 -0.002 0.000 0.224 257 S C 2.201 176.824 174.600 0.038 0.000 1.029 257 S CA 1.516 59.755 58.200 0.066 0.000 0.978 257 S CB -0.461 62.793 63.200 0.089 0.000 0.833 257 S HN 0.508 nan 8.310 nan 0.000 0.466 258 T N 0.281 114.856 114.554 0.035 0.000 2.737 258 T HA -0.087 4.262 4.350 -0.002 0.000 0.265 258 T C 1.899 176.597 174.700 -0.004 0.000 1.038 258 T CA 1.815 63.919 62.100 0.008 0.000 1.144 258 T CB -1.133 67.732 68.868 -0.004 0.000 0.866 258 T HN 0.257 nan 8.240 nan 0.000 0.434 259 T N 2.394 116.947 114.554 -0.002 0.000 2.674 259 T HA 0.006 4.355 4.350 -0.002 0.000 0.265 259 T C 1.838 176.515 174.700 -0.038 0.000 1.039 259 T CA 1.396 63.481 62.100 -0.025 0.000 1.150 259 T CB -0.673 68.173 68.868 -0.036 0.000 0.864 259 T HN 0.253 nan 8.240 nan 0.000 0.427 260 L N 1.446 122.650 121.223 -0.033 0.000 2.013 260 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 260 L C 2.620 179.477 176.870 -0.022 0.000 1.073 260 L CA 2.173 56.992 54.840 -0.035 0.000 0.753 260 L CB -1.016 41.033 42.059 -0.016 0.000 0.890 260 L HN 0.249 nan 8.230 nan 0.000 0.432 261 A N -0.656 122.158 122.820 -0.011 0.000 1.873 261 A HA -0.340 3.979 4.320 -0.002 0.000 0.218 261 A C 2.315 179.892 177.584 -0.011 0.000 1.193 261 A CA 2.127 54.159 52.037 -0.007 0.000 0.629 261 A CB -0.992 18.005 19.000 -0.004 0.000 0.826 261 A HN 0.681 nan 8.150 nan 0.000 0.447 262 E N -0.849 119.341 120.200 -0.017 0.000 2.070 262 E HA -0.285 4.064 4.350 -0.002 0.000 0.197 262 E C 2.154 178.745 176.600 -0.016 0.000 1.004 262 E CA 1.501 57.890 56.400 -0.018 0.000 0.805 262 E CB -0.092 29.594 29.700 -0.023 0.000 0.744 262 E HN 0.396 nan 8.360 nan 0.000 0.451 263 R N 0.230 120.716 120.500 -0.024 0.000 2.073 263 R HA 0.034 4.373 4.340 -0.002 0.000 0.229 263 R C 2.271 178.565 176.300 -0.011 0.000 1.120 263 R CA 1.186 57.273 56.100 -0.022 0.000 0.967 263 R CB -1.257 29.016 30.300 -0.044 0.000 0.862 263 R HN 0.321 nan 8.270 nan 0.000 0.436 264 A N 0.890 123.704 122.820 -0.011 0.000 1.858 264 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 264 A C 2.458 180.046 177.584 0.007 0.000 1.190 264 A CA 1.872 53.908 52.037 -0.000 0.000 0.617 264 A CB -1.290 17.710 19.000 0.001 0.000 0.827 264 A HN 0.391 nan 8.150 nan 0.000 0.443 265 G N -0.485 108.318 108.800 0.006 0.000 2.440 265 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.218 265 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.218 265 G C 1.713 176.618 174.900 0.008 0.000 1.154 265 G CA 1.560 46.666 45.100 0.010 0.000 0.767 265 G HN 0.872 nan 8.290 nan 0.000 0.552 266 A N 0.863 123.685 122.820 0.004 0.000 2.019 266 A HA 0.339 4.658 4.320 -0.002 0.000 0.219 266 A C 2.491 180.080 177.584 0.008 0.000 1.164 266 A CA 1.894 53.934 52.037 0.004 0.000 0.644 266 A CB -0.436 18.565 19.000 0.002 0.000 0.805 266 A HN 0.867 nan 8.150 nan 0.000 0.449 267 A N -1.003 121.822 122.820 0.009 0.000 2.291 267 A HA 0.438 4.757 4.320 -0.002 0.000 0.220 267 A C 1.436 179.028 177.584 0.013 0.000 1.262 267 A CA 0.806 52.850 52.037 0.011 0.000 0.867 267 A CB -1.355 17.652 19.000 0.011 0.000 0.888 267 A HN 1.890 nan 8.150 nan 0.000 0.487 268 G N -0.658 108.150 108.800 0.013 0.000 2.351 268 G HA2 -0.099 3.861 3.960 -0.002 0.000 0.297 268 G HA3 -0.099 3.861 3.960 -0.002 0.000 0.297 268 G C -0.231 174.682 174.900 0.021 0.000 1.054 268 G CA 0.322 45.431 45.100 0.016 0.000 1.123 268 G HN 0.932 nan 8.290 nan 0.000 0.512 269 V N -0.041 119.887 119.914 0.024 0.000 2.735 269 V HA 0.714 4.833 4.120 -0.002 0.000 0.310 269 V C 0.786 176.905 176.094 0.042 0.000 1.061 269 V CA -0.286 62.033 62.300 0.032 0.000 0.913 269 V CB 1.989 33.830 31.823 0.029 0.000 1.005 269 V HN 0.711 nan 8.190 nan 0.000 0.428 270 S N 3.073 118.808 115.700 0.059 0.000 2.488 270 S HA 0.466 4.935 4.470 -0.002 0.000 0.278 270 S C -0.582 174.073 174.600 0.091 0.000 1.259 270 S CA -0.197 58.051 58.200 0.079 0.000 1.061 270 S CB 0.161 63.422 63.200 0.102 0.000 0.910 270 S HN 0.545 nan 8.310 nan 0.000 0.491 271 V N 5.948 125.906 119.914 0.073 0.000 2.623 271 V HA 0.455 4.574 4.120 -0.002 0.000 0.304 271 V C -0.509 175.614 176.094 0.048 0.000 1.054 271 V CA -0.743 61.588 62.300 0.053 0.000 0.882 271 V CB 1.953 33.792 31.823 0.026 0.000 1.002 271 V HN 0.881 nan 8.190 nan 0.000 0.424 272 E N 4.545 124.764 120.200 0.032 0.000 2.176 272 E HA 0.582 4.931 4.350 -0.002 0.000 0.267 272 E C -1.385 175.210 176.600 -0.008 0.000 0.893 272 E CA -0.654 55.760 56.400 0.022 0.000 0.761 272 E CB 2.612 32.341 29.700 0.049 0.000 1.133 272 E HN 0.331 nan 8.360 nan 0.000 0.409 273 L N 3.001 124.227 121.223 0.005 0.000 2.362 273 L HA 0.585 4.924 4.340 -0.002 0.000 0.271 273 L C -1.410 175.454 176.870 -0.010 0.000 1.002 273 L CA -0.561 54.289 54.840 0.016 0.000 0.818 273 L CB 1.687 43.749 42.059 0.005 0.000 1.298 273 L HN 0.570 nan 8.230 nan 0.000 0.420 274 K N 5.171 125.575 120.400 0.007 0.000 2.565 274 K HA 0.545 4.864 4.320 -0.002 0.000 0.249 274 K C -1.637 174.876 176.600 -0.146 0.000 0.958 274 K CA -0.501 55.679 56.287 -0.179 0.000 0.806 274 K CB 1.753 34.024 32.500 -0.381 0.000 1.194 274 K HN 0.617 nan 8.250 nan 0.000 0.434 275 I N 4.163 124.605 120.570 -0.212 0.000 2.339 275 I HA 0.342 4.511 4.170 -0.002 0.000 0.290 275 I C -0.922 175.076 176.117 -0.198 0.000 0.994 275 I CA -0.808 60.456 61.300 -0.060 0.000 1.191 275 I CB 0.837 38.820 38.000 -0.028 0.000 1.343 275 I HN 0.489 nan 8.210 nan 0.000 0.458 276 W N 7.802 129.033 121.300 -0.114 0.000 2.335 276 W HA 0.434 5.093 4.660 -0.001 0.000 0.307 276 W C -2.417 173.970 176.519 -0.221 0.000 1.117 276 W CA -2.469 54.742 57.345 -0.223 0.000 1.228 276 W CB 0.095 29.288 29.460 -0.444 0.000 1.240 276 W HN 0.191 nan 8.180 nan 0.000 0.468 277 P HA -0.040 nan 4.420 nan 0.000 0.268 277 P C 0.062 177.345 177.300 -0.029 0.000 1.204 277 P CA 0.684 63.775 63.100 -0.015 0.000 0.768 277 P CB 0.582 32.268 31.700 -0.023 0.000 0.842 278 D N -0.185 120.202 120.400 -0.022 0.000 2.983 278 D HA -0.158 4.482 4.640 -0.002 0.000 0.225 278 D C -0.116 176.159 176.300 -0.042 0.000 1.174 278 D CA 1.136 55.126 54.000 -0.016 0.000 0.831 278 D CB -0.859 39.948 40.800 0.012 0.000 1.104 278 D HN 0.311 nan 8.370 nan 0.000 0.421 279 M N 0.014 119.546 119.600 -0.113 0.000 2.363 279 M HA 0.404 4.883 4.480 -0.002 0.000 0.343 279 M C -2.122 174.162 176.300 -0.026 0.000 1.165 279 M CA -1.829 53.350 55.300 -0.201 0.000 1.046 279 M CB 1.496 33.615 32.600 -0.801 0.000 1.648 279 M HN -0.217 nan 8.290 nan 0.000 0.452 280 P HA 0.240 nan 4.420 nan 0.000 0.289 280 P C -0.744 176.677 177.300 0.201 0.000 1.300 280 P CA -0.545 62.589 63.100 0.057 0.000 0.828 280 P CB 0.540 32.200 31.700 -0.066 0.000 1.235 281 H N 0.120 119.225 119.070 0.057 0.000 3.173 281 H HA -0.041 4.514 4.556 -0.002 0.000 0.311 281 H C 0.199 175.626 175.328 0.166 0.000 0.972 281 H CA 0.841 56.944 56.048 0.091 0.000 1.384 281 H CB -0.766 29.010 29.762 0.024 0.000 1.349 281 H HN 0.092 nan 8.280 nan 0.000 0.582 282 V N 6.500 126.230 119.914 -0.306 0.000 5.771 282 V HA -0.355 3.764 4.120 -0.002 0.000 0.180 282 V C 1.271 177.375 176.094 0.016 0.000 0.710 282 V CA 1.448 63.604 62.300 -0.240 0.000 0.522 282 V CB -2.506 29.174 31.823 -0.238 0.000 0.231 282 V HN 0.816 nan 8.190 nan 0.000 0.424 283 F N 0.000 119.988 119.950 0.063 0.000 2.604 283 F HA 0.075 4.601 4.527 -0.002 0.000 0.298 283 F C 1.723 177.604 175.800 0.134 0.000 1.131 283 F CA 0.931 59.038 58.000 0.178 0.000 1.457 283 F CB -0.367 38.642 39.000 0.014 0.000 1.095 283 F HN 0.375 nan 8.300 nan 0.000 0.574 284 Q N 0.622 120.019 119.800 -0.672 0.000 2.561 284 Q HA -0.017 4.322 4.340 -0.002 0.000 0.217 284 Q C 1.585 177.431 176.000 -0.256 0.000 0.980 284 Q CA 1.093 56.599 55.803 -0.495 0.000 0.927 284 Q CB -0.527 27.897 28.738 -0.523 0.000 0.980 284 Q HN 0.604 nan 8.270 nan 0.000 0.525 285 M N -1.515 117.942 119.600 -0.238 0.000 2.441 285 M HA 0.089 4.568 4.480 -0.002 0.000 0.244 285 M C -0.172 175.666 176.300 -0.770 0.000 1.122 285 M CA 0.308 55.283 55.300 -0.543 0.000 1.041 285 M CB 0.616 32.767 32.600 -0.748 0.000 1.438 285 M HN 0.157 nan 8.290 nan 0.000 0.484 286 Y N -0.807 119.402 120.300 -0.151 0.000 2.774 286 Y HA 0.370 4.919 4.550 -0.002 0.000 0.305 286 Y C 1.763 177.658 175.900 -0.007 0.000 1.067 286 Y CA -0.644 57.392 58.100 -0.107 0.000 1.304 286 Y CB -0.821 37.462 38.460 -0.295 0.000 1.209 286 Y HN 0.133 nan 8.280 nan 0.000 0.543 287 G N 0.320 109.150 108.800 0.051 0.000 2.527 287 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.219 287 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.219 287 G C 1.746 176.683 174.900 0.061 0.000 1.117 287 G CA 0.690 45.815 45.100 0.042 0.000 0.759 287 G HN 0.405 nan 8.290 nan 0.000 0.556 288 K N -0.893 119.591 120.400 0.139 0.000 2.243 288 K HA 0.098 4.418 4.320 -0.002 0.000 0.201 288 K C 1.553 178.094 176.600 -0.099 0.000 1.051 288 K CA 0.514 56.819 56.287 0.030 0.000 0.970 288 K CB -0.064 32.464 32.500 0.046 0.000 0.755 288 K HN 0.308 nan 8.250 nan 0.000 0.465 289 F N 0.978 120.864 119.950 -0.107 0.000 2.287 289 F HA 0.071 4.596 4.527 -0.002 0.000 0.276 289 F C 0.994 176.640 175.800 -0.256 0.000 1.047 289 F CA -0.322 57.541 58.000 -0.228 0.000 1.194 289 F CB -0.615 38.034 39.000 -0.585 0.000 1.118 289 F HN -0.262 nan 8.300 nan 0.000 0.556 290 V N -0.334 119.499 119.914 -0.134 0.000 2.649 290 V HA 0.262 4.381 4.120 -0.002 0.000 0.292 290 V C 0.648 176.736 176.094 -0.010 0.000 1.055 290 V CA -0.506 61.740 62.300 -0.090 0.000 1.023 290 V CB 0.988 32.731 31.823 -0.133 0.000 0.992 290 V HN 0.499 nan 8.190 nan 0.000 0.480 291 N N 2.339 121.043 118.700 0.006 0.000 2.457 291 N HA -0.005 4.734 4.740 -0.002 0.000 0.180 291 N C 1.790 177.320 175.510 0.034 0.000 1.050 291 N CA 0.813 53.877 53.050 0.022 0.000 0.906 291 N CB 0.103 38.606 38.487 0.027 0.000 0.968 291 N HN 0.940 nan 8.380 nan 0.000 0.445 292 A N 1.048 123.882 122.820 0.024 0.000 1.902 292 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 292 A C 2.340 179.936 177.584 0.020 0.000 1.181 292 A CA 1.525 53.567 52.037 0.009 0.000 0.623 292 A CB -0.911 18.023 19.000 -0.111 0.000 0.818 292 A HN 0.401 nan 8.150 nan 0.000 0.443 293 A N 0.321 123.225 122.820 0.139 0.000 1.903 293 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 293 A C 1.766 179.334 177.584 -0.026 0.000 1.191 293 A CA 2.325 54.435 52.037 0.121 0.000 0.638 293 A CB -0.827 18.233 19.000 0.100 0.000 0.823 293 A HN 0.482 nan 8.150 nan 0.000 0.451 294 D N -0.076 120.324 120.400 -0.000 0.000 2.092 294 D HA -0.148 4.491 4.640 -0.002 0.000 0.193 294 D C 1.900 178.206 176.300 0.010 0.000 0.994 294 D CA 1.283 55.282 54.000 -0.002 0.000 0.828 294 D CB -0.305 40.504 40.800 0.015 0.000 0.963 294 D HN 0.353 nan 8.370 nan 0.000 0.450 295 I N 0.592 121.184 120.570 0.036 0.000 2.151 295 I HA -0.257 3.912 4.170 -0.002 0.000 0.243 295 I C 2.470 178.655 176.117 0.113 0.000 1.080 295 I CA 1.090 62.454 61.300 0.107 0.000 1.339 295 I CB -1.386 36.749 38.000 0.226 0.000 1.039 295 I HN 0.004 nan 8.210 nan 0.000 0.409 296 S N 1.086 116.711 115.700 -0.125 0.000 2.351 296 S HA -0.157 4.312 4.470 -0.002 0.000 0.220 296 S C 2.151 176.784 174.600 0.055 0.000 1.035 296 S CA 1.379 59.506 58.200 -0.121 0.000 1.031 296 S CB -0.323 62.560 63.200 -0.528 0.000 0.928 296 S HN 0.368 nan 8.310 nan 0.000 0.433 297 I N 1.049 121.586 120.570 -0.055 0.000 2.194 297 I HA -0.218 3.951 4.170 -0.002 0.000 0.246 297 I C 2.669 178.812 176.117 0.043 0.000 1.093 297 I CA 1.527 62.806 61.300 -0.036 0.000 1.355 297 I CB -0.444 37.522 38.000 -0.058 0.000 1.046 297 I HN 0.295 nan 8.210 nan 0.000 0.413 298 K N 1.457 121.895 120.400 0.063 0.000 1.987 298 K HA -0.220 4.099 4.320 -0.002 0.000 0.216 298 K C 1.943 178.610 176.600 0.113 0.000 1.051 298 K CA 1.838 58.178 56.287 0.089 0.000 0.942 298 K CB -0.245 32.288 32.500 0.055 0.000 0.722 298 K HN 0.302 nan 8.250 nan 0.000 0.444 299 E N -0.032 120.241 120.200 0.122 0.000 2.070 299 E HA -0.216 4.133 4.350 -0.002 0.000 0.197 299 E C 2.059 178.798 176.600 0.233 0.000 1.004 299 E CA 1.722 58.221 56.400 0.164 0.000 0.805 299 E CB -0.302 29.598 29.700 0.333 0.000 0.744 299 E HN 0.335 nan 8.360 nan 0.000 0.451 300 I N 0.836 121.496 120.570 0.150 0.000 2.399 300 I HA -0.342 3.827 4.170 -0.002 0.000 0.254 300 I C 2.337 178.572 176.117 0.195 0.000 1.146 300 I CA 0.665 61.993 61.300 0.048 0.000 1.412 300 I CB -0.399 37.533 38.000 -0.113 0.000 1.076 300 I HN 0.277 nan 8.210 nan 0.000 0.432 301 C N -0.311 119.113 119.300 0.207 0.000 2.486 301 C HA -0.102 4.357 4.460 -0.002 0.000 0.279 301 C C 2.733 177.887 174.990 0.273 0.000 1.302 301 C CA 0.420 59.567 59.018 0.215 0.000 1.720 301 C CB -1.207 26.641 27.740 0.180 0.000 2.030 301 C HN 0.473 nan 8.230 nan 0.000 0.490 302 H N -1.074 118.086 119.070 0.151 0.000 2.289 302 H HA -0.225 4.330 4.556 -0.002 0.000 0.296 302 H C 1.878 177.306 175.328 0.166 0.000 1.091 302 H CA 2.303 58.433 56.048 0.137 0.000 1.274 302 H CB -0.570 29.280 29.762 0.147 0.000 1.364 302 H HN 0.701 nan 8.280 nan 0.000 0.490 303 W N 0.921 122.326 121.300 0.174 0.000 2.342 303 W HA -0.188 4.471 4.660 -0.001 0.000 0.297 303 W C 2.079 178.630 176.519 0.054 0.000 1.213 303 W CA 1.651 59.054 57.345 0.096 0.000 1.251 303 W CB -0.414 29.091 29.460 0.076 0.000 1.136 303 W HN 0.146 nan 8.180 nan 0.000 0.526 304 I N 0.326 121.101 120.570 0.343 0.000 2.202 304 I HA -0.357 3.812 4.170 -0.002 0.000 0.242 304 I C 2.788 178.902 176.117 -0.006 0.000 1.091 304 I CA 1.729 63.134 61.300 0.174 0.000 1.368 304 I CB -0.928 37.191 38.000 0.199 0.000 1.058 304 I HN 0.058 nan 8.210 nan 0.000 0.410 305 S N 1.487 117.190 115.700 0.006 0.000 2.356 305 S HA -0.191 4.278 4.470 -0.002 0.000 0.223 305 S C 2.317 176.858 174.600 -0.098 0.000 1.032 305 S CA 0.943 59.115 58.200 -0.047 0.000 1.005 305 S CB -0.761 62.401 63.200 -0.063 0.000 0.867 305 S HN 0.392 nan 8.310 nan 0.000 0.449 306 A N 3.395 126.142 122.820 -0.122 0.000 1.884 306 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 306 A C 2.379 179.818 177.584 -0.241 0.000 1.197 306 A CA 1.925 53.858 52.037 -0.174 0.000 0.637 306 A CB -0.775 18.103 19.000 -0.204 0.000 0.827 306 A HN 0.489 nan 8.150 nan 0.000 0.450 307 R N 0.062 120.335 120.500 -0.378 0.000 2.127 307 R HA -0.040 4.299 4.340 -0.002 0.000 0.228 307 R C 1.410 177.600 176.300 -0.183 0.000 1.125 307 R CA 0.951 56.836 56.100 -0.357 0.000 0.904 307 R CB -1.661 28.368 30.300 -0.452 0.000 0.831 307 R HN 0.605 nan 8.270 nan 0.000 0.431 308 I N 0.000 120.493 120.570 -0.129 0.000 2.984 308 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 308 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 308 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 308 I HN 0.000 nan 8.210 nan 0.000 0.494