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 1mj3_1_E DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGXXLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.152 177.584 -0.721 0.000 1.274 31 A CA 0.000 51.693 52.037 -0.574 0.000 0.836 31 A CB 0.000 18.747 19.000 -0.422 0.000 0.831 32 N N 0.227 118.655 118.700 -0.453 0.000 2.482 32 N HA 0.533 5.273 4.740 -0.000 0.000 0.242 32 N C -0.739 174.602 175.510 -0.282 0.000 1.100 32 N CA -0.144 52.710 53.050 -0.326 0.000 0.946 32 N CB -0.418 37.961 38.487 -0.180 0.000 1.227 32 N HN 0.547 nan 8.380 nan 0.000 0.508 33 F N 0.386 120.284 119.950 -0.087 0.000 2.456 33 F HA 0.228 4.755 4.527 -0.000 0.000 0.358 33 F C 1.902 177.599 175.800 -0.172 0.000 1.095 33 F CA -0.343 57.593 58.000 -0.105 0.000 1.216 33 F CB 1.544 40.501 39.000 -0.072 0.000 1.125 33 F HN 0.577 nan 8.300 nan 0.000 0.549 34 Q N 1.925 121.681 119.800 -0.072 0.000 2.123 34 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 34 Q C 0.487 176.168 176.000 -0.532 0.000 0.966 34 Q CA 1.631 57.170 55.803 -0.439 0.000 0.845 34 Q CB 0.086 28.356 28.738 -0.780 0.000 0.907 34 Q HN 0.791 nan 8.270 nan 0.000 0.439 35 Y N -0.886 119.436 120.300 0.036 0.000 2.500 35 Y HA 0.313 4.863 4.550 -0.000 0.000 0.246 35 Y C 0.428 176.276 175.900 -0.088 0.000 1.146 35 Y CA -0.560 57.520 58.100 -0.032 0.000 1.230 35 Y CB 0.632 39.054 38.460 -0.063 0.000 1.214 35 Y HN 0.021 nan 8.280 nan 0.000 0.526 36 I N -2.453 118.111 120.570 -0.009 0.000 2.969 36 I HA 0.657 4.827 4.170 -0.000 0.000 0.307 36 I C -1.184 174.910 176.117 -0.038 0.000 1.149 36 I CA -1.380 59.849 61.300 -0.119 0.000 1.008 36 I CB 2.878 40.666 38.000 -0.353 0.000 1.232 36 I HN -0.235 nan 8.210 nan 0.000 0.435 37 I N 2.725 123.285 120.570 -0.015 0.000 2.474 37 I HA 0.512 4.682 4.170 -0.000 0.000 0.294 37 I C -0.238 175.919 176.117 0.066 0.000 1.005 37 I CA -0.459 60.879 61.300 0.064 0.000 1.113 37 I CB 2.395 40.426 38.000 0.051 0.000 1.289 37 I HN 0.790 nan 8.210 nan 0.000 0.436 38 T N 1.397 116.036 114.554 0.143 0.000 2.908 38 T HA 0.716 5.066 4.350 -0.000 0.000 0.290 38 T C -0.733 174.099 174.700 0.220 0.000 1.034 38 T CA -0.776 61.447 62.100 0.204 0.000 1.010 38 T CB 2.695 71.682 68.868 0.198 0.000 1.068 38 T HN 0.656 nan 8.240 nan 0.000 0.481 39 E N 0.209 120.571 120.200 0.271 0.000 2.390 39 E HA 0.416 4.766 4.350 -0.000 0.000 0.280 39 E C -1.473 175.224 176.600 0.162 0.000 0.992 39 E CA -0.868 55.637 56.400 0.175 0.000 0.790 39 E CB 2.382 32.138 29.700 0.093 0.000 1.248 39 E HN 0.585 nan 8.360 nan 0.000 0.447 40 K N 2.005 122.468 120.400 0.104 0.000 2.182 40 K HA 0.500 4.820 4.320 -0.000 0.000 0.262 40 K C -0.655 175.940 176.600 -0.009 0.000 0.957 40 K CA -0.508 55.791 56.287 0.019 0.000 0.842 40 K CB 1.318 33.857 32.500 0.064 0.000 1.099 40 K HN 0.234 nan 8.250 nan 0.000 0.438 41 K N 0.499 120.866 120.400 -0.055 0.000 2.367 41 K HA 0.545 4.865 4.320 -0.000 0.000 0.272 41 K C -0.347 176.225 176.600 -0.047 0.000 1.046 41 K CA -0.674 55.589 56.287 -0.041 0.000 0.895 41 K CB 1.730 34.205 32.500 -0.042 0.000 1.512 41 K HN 0.764 nan 8.250 nan 0.000 0.433 42 G N 1.450 110.230 108.800 -0.034 0.000 2.752 42 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.234 42 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.234 42 G C -0.627 174.262 174.900 -0.018 0.000 1.367 42 G CA 0.114 45.197 45.100 -0.028 0.000 0.879 42 G HN 0.541 nan 8.290 nan 0.000 0.563 43 K N 1.245 121.637 120.400 -0.013 0.000 2.484 43 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 43 K C 1.354 177.951 176.600 -0.004 0.000 1.013 43 K CA 1.124 57.409 56.287 -0.004 0.000 1.029 43 K CB -0.235 32.266 32.500 0.002 0.000 0.902 43 K HN 0.784 nan 8.250 nan 0.000 0.481 44 N N 2.500 121.201 118.700 0.000 0.000 2.693 44 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 44 N C -1.062 174.448 175.510 -0.001 0.000 1.119 44 N CA 1.343 54.395 53.050 0.003 0.000 0.717 44 N CB -1.414 37.077 38.487 0.007 0.000 1.071 44 N HN 0.681 nan 8.380 nan 0.000 0.555 45 S N -2.564 113.131 115.700 -0.007 0.000 3.581 45 S HA -0.231 4.239 4.470 -0.000 0.000 0.354 45 S C 1.175 175.756 174.600 -0.030 0.000 1.059 45 S CA 0.980 59.172 58.200 -0.014 0.000 1.060 45 S CB -1.626 61.578 63.200 0.006 0.000 0.908 45 S HN 0.811 nan 8.310 nan 0.000 0.475 46 S N -1.640 114.038 115.700 -0.037 0.000 2.603 46 S HA 0.331 4.801 4.470 -0.000 0.000 0.220 46 S C 0.444 174.983 174.600 -0.101 0.000 0.967 46 S CA 0.034 58.205 58.200 -0.049 0.000 0.920 46 S CB 0.266 63.452 63.200 -0.024 0.000 0.773 46 S HN 0.379 nan 8.310 nan 0.000 0.529 47 V N 1.725 121.558 119.914 -0.134 0.000 2.448 47 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 47 V C 0.608 176.483 176.094 -0.365 0.000 1.025 47 V CA -0.592 61.585 62.300 -0.204 0.000 0.859 47 V CB 1.234 32.974 31.823 -0.137 0.000 0.988 47 V HN 0.402 nan 8.190 nan 0.000 0.431 48 G N 4.204 112.599 108.800 -0.675 0.000 2.333 48 G HA2 0.515 4.475 3.960 -0.000 0.000 0.290 48 G HA3 0.515 4.475 3.960 -0.000 0.000 0.290 48 G C -0.953 173.552 174.900 -0.659 0.000 1.150 48 G CA -0.304 43.948 45.100 -1.414 0.000 0.895 48 G HN 0.529 nan 8.290 nan 0.000 0.444 49 L N 3.915 124.974 121.223 -0.274 0.000 2.272 49 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 49 L C -0.384 176.571 176.870 0.141 0.000 1.032 49 L CA -0.746 54.077 54.840 -0.027 0.000 0.810 49 L CB 0.899 42.958 42.059 0.001 0.000 1.205 49 L HN 0.409 nan 8.230 nan 0.000 0.422 50 I N 4.848 125.490 120.570 0.120 0.000 2.406 50 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 50 I C -0.396 175.734 176.117 0.022 0.000 0.999 50 I CA -0.488 60.874 61.300 0.103 0.000 1.124 50 I CB 1.687 39.741 38.000 0.091 0.000 1.289 50 I HN 0.559 nan 8.210 nan 0.000 0.441 51 Q N 6.766 126.563 119.800 -0.005 0.000 2.348 51 Q HA 0.470 4.810 4.340 -0.000 0.000 0.265 51 Q C -1.038 174.919 176.000 -0.072 0.000 0.998 51 Q CA -0.810 54.977 55.803 -0.027 0.000 0.831 51 Q CB 1.598 30.339 28.738 0.005 0.000 1.251 51 Q HN 0.610 nan 8.270 nan 0.000 0.456 52 L N 3.681 124.829 121.223 -0.125 0.000 2.540 52 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 52 L C 0.613 177.444 176.870 -0.065 0.000 1.212 52 L CA 0.575 55.333 54.840 -0.137 0.000 0.893 52 L CB 0.045 41.959 42.059 -0.242 0.000 1.138 52 L HN 0.683 nan 8.230 nan 0.000 0.491 53 N N 3.761 122.450 118.700 -0.019 0.000 2.711 53 N HA 0.174 4.914 4.740 -0.000 0.000 0.263 53 N C -0.467 175.079 175.510 0.061 0.000 1.667 53 N CA -0.270 52.790 53.050 0.017 0.000 0.785 53 N CB 0.510 39.011 38.487 0.022 0.000 1.231 53 N HN 0.616 nan 8.380 nan 0.000 0.503 54 R N 1.953 122.481 120.500 0.048 0.000 2.701 54 R HA 0.282 4.622 4.340 -0.000 0.000 0.281 54 R C -1.924 174.400 176.300 0.039 0.000 1.367 54 R CA -1.197 54.950 56.100 0.078 0.000 1.510 54 R CB 0.512 30.858 30.300 0.078 0.000 1.306 54 R HN 0.205 nan 8.270 nan 0.000 0.682 55 P HA -0.189 nan 4.420 nan 0.000 0.219 55 P C 0.250 177.571 177.300 0.034 0.000 1.146 55 P CA 1.209 64.329 63.100 0.033 0.000 0.808 55 P CB 0.256 31.975 31.700 0.032 0.000 0.779 56 K N -0.473 119.949 120.400 0.036 0.000 2.442 56 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 56 K C 1.551 178.165 176.600 0.024 0.000 1.042 56 K CA 1.071 57.377 56.287 0.032 0.000 0.958 56 K CB -0.106 32.416 32.500 0.035 0.000 0.766 56 K HN 0.087 nan 8.250 nan 0.000 0.474 57 A N 0.380 123.212 122.820 0.020 0.000 2.610 57 A HA 0.262 4.582 4.320 -0.000 0.000 0.291 57 A C 0.306 177.891 177.584 0.001 0.000 1.116 57 A CA -0.422 51.618 52.037 0.005 0.000 0.963 57 A CB -0.021 18.976 19.000 -0.004 0.000 1.220 57 A HN 0.274 nan 8.150 nan 0.000 0.530 58 L N -0.122 121.111 121.223 0.017 0.000 3.678 58 L HA -0.300 4.040 4.340 -0.000 0.000 0.425 58 L C -0.008 176.868 176.870 0.011 0.000 1.240 58 L CA 0.412 55.271 54.840 0.032 0.000 0.876 58 L CB -1.898 40.183 42.059 0.036 0.000 1.766 58 L HN 0.673 nan 8.230 nan 0.000 0.917 59 N N -2.592 116.100 118.700 -0.014 0.000 2.708 59 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 59 N C 0.664 176.134 175.510 -0.068 0.000 1.097 59 N CA 1.306 54.321 53.050 -0.058 0.000 0.710 59 N CB -0.782 37.644 38.487 -0.101 0.000 1.032 59 N HN 0.735 nan 8.380 nan 0.000 0.551 60 A N 0.245 123.039 122.820 -0.043 0.000 2.567 60 A HA 0.205 4.525 4.320 -0.000 0.000 0.240 60 A C 1.021 178.562 177.584 -0.072 0.000 1.053 60 A CA 0.166 52.185 52.037 -0.031 0.000 0.755 60 A CB 0.086 19.073 19.000 -0.022 0.000 0.978 60 A HN 0.358 nan 8.150 nan 0.000 0.507 61 L N 4.310 125.519 121.223 -0.023 0.000 2.423 61 L HA 0.139 4.479 4.340 -0.000 0.000 0.249 61 L C 0.740 177.589 176.870 -0.035 0.000 1.276 61 L CA -0.729 54.054 54.840 -0.095 0.000 1.199 61 L CB -1.231 40.737 42.059 -0.152 0.000 1.407 61 L HN 0.868 nan 8.230 nan 0.000 0.410 62 C N -1.190 118.034 119.300 -0.128 0.000 2.705 62 C HA 0.151 4.611 4.460 -0.000 0.000 0.382 62 C C 2.029 176.944 174.990 -0.125 0.000 1.322 62 C CA -0.783 58.172 59.018 -0.105 0.000 2.290 62 C CB 0.399 28.026 27.740 -0.187 0.000 2.650 62 C HN 0.675 nan 8.230 nan 0.000 0.695 63 N N 1.326 120.001 118.700 -0.042 0.000 2.149 63 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 63 N C 1.954 177.425 175.510 -0.064 0.000 1.019 63 N CA 2.016 55.053 53.050 -0.020 0.000 0.857 63 N CB -0.804 37.700 38.487 0.028 0.000 0.997 63 N HN 0.995 nan 8.380 nan 0.000 0.426 64 G N 1.485 110.229 108.800 -0.094 0.000 2.418 64 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 64 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 64 G C 1.497 176.360 174.900 -0.061 0.000 1.158 64 G CA 0.487 45.578 45.100 -0.015 0.000 0.771 64 G HN 0.266 nan 8.290 nan 0.000 0.545 65 L N 0.961 121.981 121.223 -0.338 0.000 2.056 65 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 65 L C 2.464 179.205 176.870 -0.216 0.000 1.078 65 L CA 1.191 55.861 54.840 -0.284 0.000 0.749 65 L CB -0.891 40.889 42.059 -0.465 0.000 0.901 65 L HN 0.102 nan 8.230 nan 0.000 0.433 66 I N 0.310 120.719 120.570 -0.267 0.000 2.163 66 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 66 I C 2.613 178.623 176.117 -0.179 0.000 1.085 66 I CA 1.424 62.542 61.300 -0.304 0.000 1.347 66 I CB -1.006 36.747 38.000 -0.411 0.000 1.044 66 I HN 0.468 nan 8.210 nan 0.000 0.408 67 E N 0.600 120.741 120.200 -0.098 0.000 2.085 67 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 67 E C 2.064 178.634 176.600 -0.051 0.000 0.994 67 E CA 1.381 57.746 56.400 -0.057 0.000 0.801 67 E CB 0.104 29.808 29.700 0.006 0.000 0.743 67 E HN 0.515 nan 8.360 nan 0.000 0.453 68 E N 0.110 120.291 120.200 -0.033 0.000 2.072 68 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 68 E C 2.162 178.593 176.600 -0.281 0.000 0.982 68 E CA 0.506 56.858 56.400 -0.080 0.000 0.803 68 E CB -0.080 29.578 29.700 -0.068 0.000 0.755 68 E HN 0.151 nan 8.360 nan 0.000 0.453 69 L N 2.116 123.187 121.223 -0.252 0.000 2.013 69 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 69 L C 1.580 178.361 176.870 -0.148 0.000 1.073 69 L CA 1.863 56.563 54.840 -0.234 0.000 0.753 69 L CB -0.607 41.326 42.059 -0.210 0.000 0.890 69 L HN 0.010 nan 8.230 nan 0.000 0.432 70 N N -0.593 118.035 118.700 -0.120 0.000 2.188 70 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 70 N C 1.843 177.309 175.510 -0.073 0.000 1.018 70 N CA 1.283 54.293 53.050 -0.068 0.000 0.858 70 N CB -0.220 38.135 38.487 -0.220 0.000 0.989 70 N HN 0.566 nan 8.380 nan 0.000 0.426 71 Q N 0.287 120.037 119.800 -0.083 0.000 2.050 71 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 71 Q C 2.056 178.042 176.000 -0.023 0.000 0.980 71 Q CA 1.669 57.462 55.803 -0.018 0.000 0.840 71 Q CB -0.172 28.629 28.738 0.106 0.000 0.898 71 Q HN 0.398 nan 8.270 nan 0.000 0.424 72 A N 0.528 123.284 122.820 -0.106 0.000 1.933 72 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 72 A C 2.032 179.503 177.584 -0.189 0.000 1.175 72 A CA 1.093 53.004 52.037 -0.209 0.000 0.628 72 A CB -0.590 18.202 19.000 -0.347 0.000 0.814 72 A HN 0.282 nan 8.150 nan 0.000 0.444 73 L N -1.049 120.155 121.223 -0.032 0.000 2.027 73 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 73 L C 2.646 179.570 176.870 0.091 0.000 1.074 73 L CA 1.309 56.199 54.840 0.083 0.000 0.745 73 L CB -0.469 41.657 42.059 0.111 0.000 0.898 73 L HN 0.223 nan 8.230 nan 0.000 0.433 74 E N -0.112 120.142 120.200 0.089 0.000 2.097 74 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 74 E C 2.205 178.821 176.600 0.027 0.000 1.000 74 E CA 1.701 58.153 56.400 0.086 0.000 0.804 74 E CB -0.406 29.335 29.700 0.068 0.000 0.740 74 E HN 0.341 nan 8.360 nan 0.000 0.454 75 T N 0.482 115.003 114.554 -0.055 0.000 2.737 75 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 75 T C 1.502 176.172 174.700 -0.051 0.000 1.038 75 T CA 1.111 63.145 62.100 -0.109 0.000 1.144 75 T CB -0.360 68.378 68.868 -0.217 0.000 0.866 75 T HN 0.073 nan 8.240 nan 0.000 0.434 76 F N 1.687 121.661 119.950 0.040 0.000 2.091 76 F HA -0.080 4.447 4.527 0.000 0.000 0.299 76 F C 2.507 178.318 175.800 0.019 0.000 1.103 76 F CA 1.091 59.106 58.000 0.026 0.000 1.228 76 F CB -1.170 37.841 39.000 0.019 0.000 0.984 76 F HN 0.174 nan 8.300 nan 0.000 0.477 77 E N 0.525 120.846 120.200 0.202 0.000 2.097 77 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 77 E C 1.815 178.468 176.600 0.088 0.000 1.000 77 E CA 1.840 58.309 56.400 0.115 0.000 0.804 77 E CB -0.306 29.443 29.700 0.082 0.000 0.740 77 E HN 0.479 nan 8.360 nan 0.000 0.454 78 E N 0.041 120.289 120.200 0.080 0.000 2.435 78 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 78 E C -0.196 176.443 176.600 0.065 0.000 1.029 78 E CA 0.231 56.665 56.400 0.056 0.000 0.865 78 E CB 0.125 29.847 29.700 0.037 0.000 0.833 78 E HN 0.177 nan 8.360 nan 0.000 0.510 79 D N 1.030 121.493 120.400 0.104 0.000 2.336 79 D HA 0.000 4.640 4.640 -0.000 0.000 0.249 79 D C -1.531 174.818 176.300 0.081 0.000 1.213 79 D CA -2.220 51.845 54.000 0.108 0.000 0.870 79 D CB 1.209 42.124 40.800 0.191 0.000 1.076 79 D HN -0.041 nan 8.370 nan 0.000 0.483 80 P HA -0.064 nan 4.420 nan 0.000 0.226 80 P C 0.825 178.146 177.300 0.036 0.000 1.153 80 P CA 0.407 63.529 63.100 0.037 0.000 0.777 80 P CB 0.318 32.032 31.700 0.024 0.000 0.794 81 A N -0.122 122.724 122.820 0.043 0.000 2.067 81 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 81 A C 1.220 178.814 177.584 0.018 0.000 1.156 81 A CA 0.551 52.608 52.037 0.032 0.000 0.683 81 A CB -0.571 18.451 19.000 0.037 0.000 0.808 81 A HN 0.092 nan 8.150 nan 0.000 0.455 82 V N 0.026 119.954 119.914 0.024 0.000 2.383 82 V HA 0.495 4.615 4.120 -0.000 0.000 0.275 82 V C 1.316 177.400 176.094 -0.017 0.000 1.036 82 V CA 0.391 62.680 62.300 -0.018 0.000 0.889 82 V CB 1.131 32.950 31.823 -0.006 0.000 0.985 82 V HN 0.352 nan 8.190 nan 0.000 0.459 83 G N 3.273 112.050 108.800 -0.039 0.000 2.939 83 G HA2 0.606 4.566 3.960 -0.000 0.000 0.216 83 G HA3 0.606 4.566 3.960 -0.000 0.000 0.216 83 G C 0.264 175.136 174.900 -0.047 0.000 1.125 83 G CA 0.731 45.813 45.100 -0.029 0.000 0.766 83 G HN 0.977 nan 8.290 nan 0.000 0.541 84 A N -0.461 122.311 122.820 -0.080 0.000 2.612 84 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 84 A C -1.772 175.727 177.584 -0.141 0.000 1.075 84 A CA -0.562 51.423 52.037 -0.087 0.000 0.680 84 A CB 1.056 20.011 19.000 -0.076 0.000 1.279 84 A HN 0.110 nan 8.150 nan 0.000 0.411 85 I N 0.676 121.179 120.570 -0.112 0.000 2.569 85 I HA 0.557 4.727 4.170 -0.000 0.000 0.296 85 I C -0.841 175.226 176.117 -0.084 0.000 1.028 85 I CA -1.109 60.111 61.300 -0.134 0.000 1.082 85 I CB 2.215 40.189 38.000 -0.043 0.000 1.264 85 I HN 0.339 nan 8.210 nan 0.000 0.429 86 V N 5.992 125.858 119.914 -0.080 0.000 2.417 86 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 86 V C -0.584 175.527 176.094 0.029 0.000 1.024 86 V CA -0.658 61.626 62.300 -0.027 0.000 0.861 86 V CB 1.892 33.695 31.823 -0.033 0.000 0.985 86 V HN 0.407 nan 8.190 nan 0.000 0.436 87 L N 4.936 126.211 121.223 0.086 0.000 2.313 87 L HA 0.896 5.236 4.340 -0.000 0.000 0.283 87 L C -0.249 176.771 176.870 0.250 0.000 1.013 87 L CA 0.754 55.672 54.840 0.131 0.000 0.816 87 L CB 1.850 43.998 42.059 0.148 0.000 1.236 87 L HN 0.779 nan 8.230 nan 0.000 0.419 88 T N 2.322 116.965 114.554 0.148 0.000 2.816 88 T HA 0.811 5.161 4.350 -0.000 0.000 0.299 88 T C -0.225 174.474 174.700 -0.002 0.000 1.230 88 T CA 0.048 62.275 62.100 0.211 0.000 1.007 88 T CB 1.336 70.308 68.868 0.173 0.000 1.289 88 T HN 0.853 nan 8.240 nan 0.000 0.508 89 G N 0.251 109.084 108.800 0.056 0.000 3.247 89 G HA2 0.725 4.685 3.960 -0.000 0.000 0.163 89 G HA3 0.725 4.685 3.960 -0.000 0.000 0.163 89 G C 0.359 175.275 174.900 0.026 0.000 1.206 89 G CA 0.035 45.102 45.100 -0.054 0.000 0.918 89 G HN 0.978 nan 8.290 nan 0.000 0.625 90 G N -1.573 107.248 108.800 0.035 0.000 2.642 90 G HA2 0.425 4.385 3.960 -0.000 0.000 0.291 90 G HA3 0.425 4.385 3.960 -0.000 0.000 0.291 90 G C 0.559 175.489 174.900 0.049 0.000 1.345 90 G CA 0.496 45.619 45.100 0.039 0.000 1.043 90 G HN 0.547 nan 8.290 nan 0.000 0.528 91 E N -0.846 119.374 120.200 0.034 0.000 2.208 91 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 91 E C 1.978 178.579 176.600 0.002 0.000 0.988 91 E CA 1.120 57.533 56.400 0.023 0.000 0.828 91 E CB 0.016 29.726 29.700 0.016 0.000 0.763 91 E HN 0.472 nan 8.360 nan 0.000 0.478 92 K N -0.411 119.998 120.400 0.014 0.000 2.211 92 K HA 0.156 4.476 4.320 -0.000 0.000 0.201 92 K C -0.325 176.293 176.600 0.031 0.000 1.052 92 K CA 0.755 57.042 56.287 0.000 0.000 0.973 92 K CB 0.465 32.991 32.500 0.043 0.000 0.766 92 K HN 0.098 nan 8.250 nan 0.000 0.466 93 A N -0.026 122.848 122.820 0.089 0.000 2.488 93 A HA 0.350 4.670 4.320 -0.000 0.000 0.298 93 A C -0.405 177.266 177.584 0.145 0.000 1.044 93 A CA -0.762 51.367 52.037 0.154 0.000 0.693 93 A CB 0.579 19.699 19.000 0.200 0.000 1.272 93 A HN 0.228 nan 8.150 nan 0.000 0.402 94 F N 2.634 122.589 119.950 0.008 0.000 2.074 94 F HA 0.445 4.972 4.527 0.000 0.000 0.293 94 F C 0.870 176.680 175.800 0.016 0.000 1.116 94 F CA 1.724 59.725 58.000 0.002 0.000 1.212 94 F CB 0.152 39.141 39.000 -0.019 0.000 0.998 94 F HN 0.998 nan 8.300 nan 0.000 0.471 95 A N -1.084 121.814 122.820 0.130 0.000 2.547 95 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 95 A C -0.187 177.468 177.584 0.119 0.000 1.062 95 A CA -0.165 51.894 52.037 0.036 0.000 0.748 95 A CB 0.147 19.108 19.000 -0.065 0.000 1.288 95 A HN 0.597 nan 8.150 nan 0.000 0.396 96 A N 0.884 123.742 122.820 0.063 0.000 2.307 96 A HA 0.613 4.933 4.320 -0.000 0.000 0.218 96 A C 1.261 178.862 177.584 0.029 0.000 1.228 96 A CA 1.342 53.393 52.037 0.023 0.000 0.857 96 A CB -0.617 18.352 19.000 -0.052 0.000 0.897 96 A HN 2.840 nan 8.150 nan 0.000 0.495 97 G N -2.149 106.699 108.800 0.079 0.000 2.347 97 G HA2 0.507 4.467 3.960 -0.000 0.000 0.341 97 G HA3 0.507 4.467 3.960 -0.000 0.000 0.341 97 G C -0.083 174.922 174.900 0.174 0.000 1.287 97 G CA -0.357 44.812 45.100 0.115 0.000 0.984 97 G HN 1.288 nan 8.290 nan 0.000 0.526 98 A N -0.510 122.443 122.820 0.221 0.000 2.366 98 A HA 0.527 4.847 4.320 -0.000 0.000 0.250 98 A C 0.413 178.067 177.584 0.117 0.000 1.099 98 A CA 0.742 52.948 52.037 0.281 0.000 0.794 98 A CB 0.274 19.352 19.000 0.131 0.000 1.056 98 A HN 0.914 nan 8.150 nan 0.000 0.499 99 D N 0.441 120.902 120.400 0.102 0.000 2.365 99 D HA 0.256 4.896 4.640 -0.000 0.000 0.237 99 D C 0.989 177.299 176.300 0.016 0.000 1.190 99 D CA -0.086 53.934 54.000 0.033 0.000 0.867 99 D CB 0.367 41.172 40.800 0.010 0.000 1.050 99 D HN 0.370 nan 8.370 nan 0.000 0.491 100 I N 3.575 124.147 120.570 0.002 0.000 2.394 100 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 100 I C 2.259 178.372 176.117 -0.007 0.000 1.136 100 I CA 0.835 62.131 61.300 -0.007 0.000 1.425 100 I CB 0.025 38.017 38.000 -0.013 0.000 1.079 100 I HN 0.296 nan 8.210 nan 0.000 0.425 101 K N 0.791 121.188 120.400 -0.005 0.000 2.057 101 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 101 K C 1.975 178.574 176.600 -0.001 0.000 1.049 101 K CA 1.428 57.713 56.287 -0.003 0.000 0.931 101 K CB -0.193 32.306 32.500 -0.002 0.000 0.714 101 K HN 0.367 nan 8.250 nan 0.000 0.440 102 E N 0.322 120.522 120.200 0.001 0.000 2.204 102 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 102 E C 1.910 178.510 176.600 -0.001 0.000 0.989 102 E CA 0.923 57.325 56.400 0.003 0.000 0.824 102 E CB 0.039 29.746 29.700 0.011 0.000 0.756 102 E HN 0.331 nan 8.360 nan 0.000 0.477 103 M N 0.201 119.797 119.600 -0.006 0.000 2.447 103 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 103 M C 2.321 178.613 176.300 -0.013 0.000 1.095 103 M CA 0.596 55.886 55.300 -0.017 0.000 1.125 103 M CB 0.051 32.632 32.600 -0.031 0.000 1.389 103 M HN 0.071 nan 8.290 nan 0.000 0.459 104 Q N 1.280 121.075 119.800 -0.008 0.000 2.082 104 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 104 Q C 0.961 176.960 176.000 -0.001 0.000 1.002 104 Q CA 1.799 57.599 55.803 -0.005 0.000 0.868 104 Q CB -0.012 28.724 28.738 -0.003 0.000 0.931 104 Q HN 0.490 nan 8.270 nan 0.000 0.414 105 N N 0.187 118.887 118.700 -0.000 0.000 2.336 105 N HA 0.022 4.762 4.740 -0.000 0.000 0.189 105 N C -0.242 175.271 175.510 0.005 0.000 1.113 105 N CA 0.177 53.229 53.050 0.004 0.000 0.858 105 N CB 0.197 38.686 38.487 0.004 0.000 0.970 105 N HN 0.082 nan 8.380 nan 0.000 0.471 106 R N 1.112 121.611 120.500 -0.001 0.000 2.694 106 R HA 0.143 4.483 4.340 -0.000 0.000 0.268 106 R C 0.959 177.268 176.300 0.014 0.000 1.061 106 R CA 0.212 56.310 56.100 -0.003 0.000 1.133 106 R CB -0.009 30.278 30.300 -0.021 0.000 1.020 106 R HN 0.167 nan 8.270 nan 0.000 0.475 107 T N -2.393 112.173 114.554 0.021 0.000 2.938 107 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 107 T C 1.018 175.766 174.700 0.080 0.000 1.028 107 T CA -0.800 61.339 62.100 0.065 0.000 1.005 107 T CB 0.696 69.608 68.868 0.072 0.000 1.157 107 T HN 0.421 nan 8.240 nan 0.000 0.550 108 F N 1.477 121.441 119.950 0.024 0.000 2.134 108 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 108 F C 2.379 178.230 175.800 0.086 0.000 1.097 108 F CA 1.547 59.578 58.000 0.051 0.000 1.264 108 F CB -0.633 38.394 39.000 0.045 0.000 1.001 108 F HN 0.570 nan 8.300 nan 0.000 0.479 109 Q N 0.491 120.281 119.800 -0.015 0.000 2.119 109 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 109 Q C 1.828 177.764 176.000 -0.106 0.000 0.972 109 Q CA 1.693 57.444 55.803 -0.087 0.000 0.847 109 Q CB -0.506 28.270 28.738 0.063 0.000 0.903 109 Q HN 0.385 nan 8.270 nan 0.000 0.433 110 D N -0.370 119.987 120.400 -0.071 0.000 2.158 110 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 110 D C 1.607 177.826 176.300 -0.136 0.000 0.995 110 D CA 0.996 54.949 54.000 -0.078 0.000 0.846 110 D CB -0.423 40.346 40.800 -0.052 0.000 0.941 110 D HN 0.300 nan 8.370 nan 0.000 0.456 111 C N -0.090 119.088 119.300 -0.204 0.000 2.422 111 C HA -0.125 4.335 4.460 -0.000 0.000 0.279 111 C C 2.409 177.165 174.990 -0.390 0.000 1.305 111 C CA 0.015 58.861 59.018 -0.286 0.000 1.757 111 C CB -1.000 26.541 27.740 -0.332 0.000 1.962 111 C HN 0.303 nan 8.230 nan 0.000 0.499 112 Y N 2.032 122.121 120.300 -0.352 0.000 2.170 112 Y HA -0.100 4.450 4.550 -0.000 0.000 0.280 112 Y C 2.860 178.648 175.900 -0.186 0.000 1.097 112 Y CA 2.173 60.077 58.100 -0.326 0.000 1.087 112 Y CB -0.585 37.602 38.460 -0.455 0.000 1.016 112 Y HN 0.250 nan 8.280 nan 0.000 0.485 113 S N -0.093 115.608 115.700 0.002 0.000 2.465 113 S HA -0.027 4.443 4.470 -0.000 0.000 0.241 113 S C 1.290 175.854 174.600 -0.060 0.000 1.000 113 S CA 0.486 58.678 58.200 -0.013 0.000 0.964 113 S CB -1.244 61.957 63.200 0.002 0.000 0.763 113 S HN 0.435 nan 8.310 nan 0.000 0.512 118 S N -0.972 114.724 115.700 -0.008 0.000 2.591 118 S HA 0.216 4.686 4.470 -0.000 0.000 0.235 118 S C 1.060 175.604 174.600 -0.094 0.000 1.074 118 S CA 0.319 58.405 58.200 -0.189 0.000 0.925 118 S CB 0.199 63.101 63.200 -0.497 0.000 0.818 118 S HN 0.584 nan 8.310 nan 0.000 0.535 119 H N -0.790 118.380 119.070 0.167 0.000 2.524 119 H HA 0.255 4.811 4.556 -0.000 0.000 0.299 119 H C 0.165 175.556 175.328 0.106 0.000 1.074 119 H CA -0.620 55.482 56.048 0.091 0.000 1.115 119 H CB -0.441 29.316 29.762 -0.009 0.000 1.522 119 H HN 0.453 nan 8.280 nan 0.000 0.543 120 W N 1.662 123.007 121.300 0.076 0.000 2.465 120 W HA -0.089 4.571 4.660 -0.000 0.000 0.268 120 W C 0.761 177.323 176.519 0.071 0.000 1.242 120 W CA 1.221 58.598 57.345 0.052 0.000 1.248 120 W CB 0.448 29.913 29.460 0.008 0.000 1.118 120 W HN 0.296 nan 8.180 nan 0.000 0.587 121 D N -3.030 117.536 120.400 0.276 0.000 2.623 121 D HA -0.050 4.590 4.640 -0.000 0.000 0.252 121 D C 1.492 177.881 176.300 0.149 0.000 1.294 121 D CA -0.126 53.988 54.000 0.191 0.000 0.824 121 D CB -1.538 39.358 40.800 0.160 0.000 1.070 121 D HN 0.240 nan 8.370 nan 0.000 0.487 122 H N 0.717 119.826 119.070 0.065 0.000 2.387 122 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 122 H C 1.750 177.091 175.328 0.022 0.000 1.099 122 H CA 1.123 57.191 56.048 0.034 0.000 1.315 122 H CB 0.310 30.073 29.762 0.001 0.000 1.380 122 H HN 0.306 nan 8.280 nan 0.000 0.513 123 I N 1.497 122.076 120.570 0.015 0.000 2.423 123 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 123 I C 2.154 178.237 176.117 -0.058 0.000 1.151 123 I CA 1.813 63.096 61.300 -0.029 0.000 1.421 123 I CB -0.148 37.864 38.000 0.020 0.000 1.079 123 I HN 0.343 nan 8.210 nan 0.000 0.431 124 T N -2.454 112.079 114.554 -0.035 0.000 3.160 124 T HA -0.008 4.342 4.350 -0.000 0.000 0.257 124 T C 1.608 176.272 174.700 -0.061 0.000 1.147 124 T CA 0.367 62.451 62.100 -0.025 0.000 1.064 124 T CB -0.340 68.535 68.868 0.011 0.000 0.949 124 T HN 0.437 nan 8.240 nan 0.000 0.526 125 R N 0.134 120.546 120.500 -0.146 0.000 2.397 125 R HA 0.330 4.670 4.340 -0.000 0.000 0.241 125 R C -0.077 176.122 176.300 -0.168 0.000 0.914 125 R CA -0.370 55.636 56.100 -0.158 0.000 1.071 125 R CB 0.329 30.497 30.300 -0.221 0.000 1.116 125 R HN 0.362 nan 8.270 nan 0.000 0.524 126 I N 2.141 122.614 120.570 -0.163 0.000 2.556 126 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 126 I C 1.289 177.380 176.117 -0.044 0.000 1.114 126 I CA 0.288 61.532 61.300 -0.093 0.000 1.418 126 I CB 1.022 38.985 38.000 -0.061 0.000 1.394 126 I HN -0.085 nan 8.210 nan 0.000 0.552 127 K N 4.645 125.030 120.400 -0.024 0.000 2.186 127 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 127 K C 0.554 177.149 176.600 -0.009 0.000 1.052 127 K CA 0.629 56.908 56.287 -0.013 0.000 0.965 127 K CB 0.057 32.554 32.500 -0.006 0.000 0.746 127 K HN 0.474 nan 8.250 nan 0.000 0.457 128 K N 1.574 121.972 120.400 -0.004 0.000 2.258 128 K HA 0.123 4.443 4.320 -0.000 0.000 0.264 128 K C -2.462 174.130 176.600 -0.012 0.000 1.007 128 K CA -1.672 54.611 56.287 -0.007 0.000 0.941 128 K CB 0.126 32.629 32.500 0.004 0.000 0.966 128 K HN -0.150 nan 8.250 nan 0.000 0.480 129 P HA 0.069 nan 4.420 nan 0.000 0.275 129 P C -1.168 176.113 177.300 -0.031 0.000 1.228 129 P CA -0.318 62.766 63.100 -0.027 0.000 0.786 129 P CB 0.747 32.425 31.700 -0.037 0.000 0.927 130 V N 4.341 124.239 119.914 -0.027 0.000 2.531 130 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 130 V C 0.021 176.092 176.094 -0.040 0.000 1.034 130 V CA -0.430 61.858 62.300 -0.021 0.000 0.865 130 V CB 1.557 33.385 31.823 0.008 0.000 0.995 130 V HN 0.387 nan 8.190 nan 0.000 0.424 131 I N 3.902 124.435 120.570 -0.062 0.000 2.354 131 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 131 I C 0.574 176.669 176.117 -0.037 0.000 0.989 131 I CA -0.531 60.703 61.300 -0.111 0.000 1.188 131 I CB 1.798 39.667 38.000 -0.219 0.000 1.342 131 I HN 0.687 nan 8.210 nan 0.000 0.457 132 A N 5.346 128.153 122.820 -0.021 0.000 2.328 132 A HA 0.747 5.067 4.320 -0.000 0.000 0.284 132 A C 0.079 177.675 177.584 0.020 0.000 1.160 132 A CA -0.395 51.667 52.037 0.042 0.000 0.818 132 A CB 0.560 19.527 19.000 -0.055 0.000 1.087 132 A HN 0.817 nan 8.150 nan 0.000 0.504 133 A N 3.023 125.913 122.820 0.117 0.000 2.316 133 A HA 0.564 4.884 4.320 -0.000 0.000 0.324 133 A C -0.565 177.089 177.584 0.117 0.000 1.375 133 A CA -0.372 51.750 52.037 0.142 0.000 0.882 133 A CB 0.334 19.428 19.000 0.157 0.000 1.152 133 A HN 0.872 nan 8.150 nan 0.000 0.512 134 V N 4.659 124.571 119.914 -0.002 0.000 2.304 134 V HA 0.204 4.324 4.120 -0.000 0.000 0.269 134 V C -0.129 175.956 176.094 -0.015 0.000 1.036 134 V CA -0.704 61.507 62.300 -0.149 0.000 0.840 134 V CB 0.588 32.201 31.823 -0.349 0.000 1.036 134 V HN 0.829 nan 8.190 nan 0.000 0.466 135 N N 3.206 121.940 118.700 0.056 0.000 2.487 135 N HA 0.621 5.361 4.740 -0.000 0.000 0.292 135 N C 0.681 176.161 175.510 -0.049 0.000 1.108 135 N CA 1.050 54.106 53.050 0.012 0.000 0.956 135 N CB 1.943 40.456 38.487 0.044 0.000 1.176 135 N HN 0.887 nan 8.380 nan 0.000 0.484 136 G N 0.919 109.639 108.800 -0.133 0.000 2.564 136 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 136 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 136 G C -0.756 173.979 174.900 -0.275 0.000 1.242 136 G CA -0.062 44.891 45.100 -0.245 0.000 0.951 136 G HN 0.513 nan 8.290 nan 0.000 0.564 137 Y N 1.034 121.293 120.300 -0.069 0.000 2.526 137 Y HA 0.427 4.977 4.550 -0.000 0.000 0.330 137 Y C 1.081 176.933 175.900 -0.081 0.000 1.156 137 Y CA 0.514 58.560 58.100 -0.091 0.000 1.419 137 Y CB 1.017 39.459 38.460 -0.029 0.000 1.250 137 Y HN 1.076 nan 8.280 nan 0.000 0.540 138 A N 6.099 128.906 122.820 -0.022 0.000 2.646 138 A HA 0.698 5.018 4.320 -0.000 0.000 0.312 138 A C -1.216 176.417 177.584 0.081 0.000 1.245 138 A CA -0.581 51.468 52.037 0.020 0.000 0.755 138 A CB -0.184 18.647 19.000 -0.282 0.000 1.132 138 A HN 0.734 nan 8.150 nan 0.000 0.458 139 L N 1.782 123.085 121.223 0.133 0.000 2.381 139 L HA 0.814 5.154 4.340 -0.000 0.000 0.268 139 L C 1.133 178.068 176.870 0.108 0.000 0.997 139 L CA -0.188 54.715 54.840 0.105 0.000 0.818 139 L CB 1.801 43.884 42.059 0.040 0.000 1.310 139 L HN 1.055 nan 8.230 nan 0.000 0.416 140 G N 1.742 110.598 108.800 0.094 0.000 2.583 140 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 140 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 140 G C 0.889 175.860 174.900 0.118 0.000 1.203 140 G CA 0.398 45.541 45.100 0.073 0.000 0.987 140 G HN 1.072 nan 8.290 nan 0.000 0.554 141 G N 0.357 109.236 108.800 0.132 0.000 2.517 141 G HA2 0.124 4.084 3.960 -0.000 0.000 0.222 141 G HA3 0.124 4.084 3.960 -0.000 0.000 0.222 141 G C 1.767 176.888 174.900 0.369 0.000 1.109 141 G CA 2.153 47.440 45.100 0.311 0.000 0.746 141 G HN 1.827 nan 8.290 nan 0.000 0.576 142 G N -0.609 108.353 108.800 0.271 0.000 2.453 142 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 142 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 142 G C 1.858 176.977 174.900 0.364 0.000 1.147 142 G CA 1.112 46.397 45.100 0.309 0.000 0.802 142 G HN 0.484 nan 8.290 nan 0.000 0.535 143 C N 0.542 120.001 119.300 0.265 0.000 2.440 143 C HA 0.089 4.549 4.460 -0.000 0.000 0.278 143 C C 2.690 177.818 174.990 0.230 0.000 1.295 143 C CA 1.322 60.501 59.018 0.269 0.000 1.738 143 C CB -0.742 27.143 27.740 0.241 0.000 1.987 143 C HN 0.589 nan 8.230 nan 0.000 0.492 144 E N 0.056 120.386 120.200 0.216 0.000 2.106 144 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 144 E C 1.927 178.656 176.600 0.215 0.000 0.984 144 E CA 1.267 57.779 56.400 0.187 0.000 0.806 144 E CB -0.262 29.549 29.700 0.186 0.000 0.750 144 E HN 0.600 nan 8.360 nan 0.000 0.458 145 L N 0.797 122.192 121.223 0.286 0.000 2.093 145 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 145 L C 2.139 179.172 176.870 0.271 0.000 1.085 145 L CA 1.876 56.873 54.840 0.262 0.000 0.755 145 L CB -0.589 41.617 42.059 0.246 0.000 0.904 145 L HN 0.021 nan 8.230 nan 0.000 0.435 146 A N -0.581 122.418 122.820 0.299 0.000 1.933 146 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 146 A C 2.265 179.886 177.584 0.062 0.000 1.175 146 A CA 2.130 54.227 52.037 0.099 0.000 0.628 146 A CB -0.556 18.385 19.000 -0.098 0.000 0.814 146 A HN 0.544 nan 8.150 nan 0.000 0.444 147 M N -1.394 118.246 119.600 0.067 0.000 2.319 147 M HA -0.000 4.480 4.480 -0.000 0.000 0.265 147 M C 2.123 178.421 176.300 -0.004 0.000 1.068 147 M CA 1.036 56.338 55.300 0.005 0.000 1.118 147 M CB -0.335 32.260 32.600 -0.008 0.000 1.395 147 M HN 0.404 nan 8.290 nan 0.000 0.435 148 M N -0.561 119.063 119.600 0.040 0.000 2.374 148 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 148 M C 0.947 177.262 176.300 0.025 0.000 1.067 148 M CA 0.329 55.648 55.300 0.032 0.000 1.103 148 M CB -0.474 32.168 32.600 0.069 0.000 1.402 148 M HN 0.268 nan 8.290 nan 0.000 0.444 149 C N 1.377 120.699 119.300 0.037 0.000 2.705 149 C HA -0.031 4.429 4.460 -0.000 0.000 0.382 149 C C 1.808 176.796 174.990 -0.003 0.000 1.322 149 C CA -0.778 58.253 59.018 0.022 0.000 2.290 149 C CB 0.263 28.023 27.740 0.033 0.000 2.650 149 C HN 0.515 nan 8.230 nan 0.000 0.695 150 D N 0.201 120.594 120.400 -0.011 0.000 2.149 150 D HA 0.075 4.715 4.640 -0.000 0.000 0.201 150 D C 0.314 176.601 176.300 -0.021 0.000 0.972 150 D CA 1.504 55.498 54.000 -0.010 0.000 0.835 150 D CB 0.198 40.991 40.800 -0.012 0.000 0.966 150 D HN 0.486 nan 8.370 nan 0.000 0.476 151 I N 0.638 121.177 120.570 -0.051 0.000 2.647 151 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 151 I C -0.748 175.319 176.117 -0.084 0.000 1.078 151 I CA -0.694 60.561 61.300 -0.075 0.000 1.048 151 I CB 3.013 40.922 38.000 -0.151 0.000 1.239 151 I HN -0.315 nan 8.210 nan 0.000 0.421 152 I N 5.260 125.814 120.570 -0.028 0.000 2.436 152 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 152 I C -1.316 174.934 176.117 0.222 0.000 1.010 152 I CA -0.794 60.519 61.300 0.022 0.000 1.098 152 I CB 1.533 39.530 38.000 -0.004 0.000 1.266 152 I HN 0.317 nan 8.210 nan 0.000 0.434 153 Y N 4.059 124.404 120.300 0.074 0.000 2.352 153 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 153 Y C 0.336 176.318 175.900 0.137 0.000 0.992 153 Y CA -1.642 56.541 58.100 0.139 0.000 1.100 153 Y CB 2.027 40.635 38.460 0.247 0.000 1.192 153 Y HN 0.557 nan 8.280 nan 0.000 0.458 154 A N 2.189 125.164 122.820 0.258 0.000 2.317 154 A HA 0.733 5.053 4.320 -0.000 0.000 0.327 154 A C 0.429 178.100 177.584 0.144 0.000 1.178 154 A CA -0.277 51.888 52.037 0.213 0.000 0.817 154 A CB 0.519 19.684 19.000 0.275 0.000 1.189 154 A HN 0.855 nan 8.150 nan 0.000 0.489 155 G N 0.251 109.119 108.800 0.114 0.000 2.569 155 G HA2 0.346 4.306 3.960 -0.000 0.000 0.249 155 G HA3 0.346 4.306 3.960 -0.000 0.000 0.249 155 G C 0.469 175.392 174.900 0.038 0.000 1.216 155 G CA -0.065 45.085 45.100 0.083 0.000 0.845 155 G HN 0.886 nan 8.290 nan 0.000 0.568 156 E N -0.139 120.077 120.200 0.026 0.000 2.209 156 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 156 E C 1.451 178.044 176.600 -0.012 0.000 0.993 156 E CA 0.983 57.384 56.400 0.002 0.000 0.819 156 E CB 0.138 29.838 29.700 0.001 0.000 0.745 156 E HN 0.349 nan 8.360 nan 0.000 0.477 157 K N -0.289 120.094 120.400 -0.028 0.000 2.498 157 K HA 0.267 4.587 4.320 -0.000 0.000 0.207 157 K C -0.144 176.391 176.600 -0.108 0.000 1.033 157 K CA -0.112 56.138 56.287 -0.063 0.000 1.138 157 K CB 1.174 33.627 32.500 -0.078 0.000 0.860 157 K HN -0.010 nan 8.250 nan 0.000 0.490 158 A N 1.452 124.221 122.820 -0.085 0.000 2.366 158 A HA 0.223 4.543 4.320 -0.000 0.000 0.249 158 A C -0.197 177.282 177.584 -0.176 0.000 1.084 158 A CA 0.150 52.081 52.037 -0.176 0.000 0.794 158 A CB 0.420 19.320 19.000 -0.166 0.000 1.034 158 A HN 0.292 nan 8.150 nan 0.000 0.491 159 Q N -0.402 119.208 119.800 -0.316 0.000 2.315 159 Q HA 0.548 4.888 4.340 -0.000 0.000 0.273 159 Q C -1.884 173.941 176.000 -0.292 0.000 1.053 159 Q CA -0.215 55.499 55.803 -0.149 0.000 0.817 159 Q CB 2.259 30.969 28.738 -0.048 0.000 1.326 159 Q HN 0.645 nan 8.270 nan 0.000 0.423 160 F N 0.077 120.060 119.950 0.055 0.000 2.492 160 F HA 0.889 5.416 4.527 0.000 0.000 0.327 160 F C 0.780 176.618 175.800 0.064 0.000 1.079 160 F CA -0.433 57.601 58.000 0.056 0.000 0.967 160 F CB 2.388 41.398 39.000 0.017 0.000 1.169 160 F HN 0.589 nan 8.300 nan 0.000 0.472 161 G N 1.020 109.960 108.800 0.232 0.000 2.547 161 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 161 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 161 G C -2.150 172.817 174.900 0.112 0.000 1.471 161 G CA -0.766 44.423 45.100 0.147 0.000 0.798 161 G HN 0.276 nan 8.290 nan 0.000 0.504 162 Q N 0.725 120.570 119.800 0.075 0.000 2.798 162 Q HA 0.289 4.629 4.340 -0.000 0.000 0.250 162 Q C -2.164 173.853 176.000 0.028 0.000 1.006 162 Q CA -1.615 54.217 55.803 0.049 0.000 0.759 162 Q CB 2.502 31.263 28.738 0.039 0.000 1.201 162 Q HN 0.457 nan 8.270 nan 0.000 0.486 163 P HA 0.065 nan 4.420 nan 0.000 0.257 163 P C 0.434 177.731 177.300 -0.005 0.000 1.325 163 P CA 0.148 63.250 63.100 0.005 0.000 0.850 163 P CB 0.727 32.423 31.700 -0.007 0.000 1.324 164 E N 0.473 120.669 120.200 -0.007 0.000 2.136 164 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 164 E C 1.720 178.311 176.600 -0.014 0.000 1.019 164 E CA 1.148 57.538 56.400 -0.017 0.000 0.819 164 E CB -1.063 28.622 29.700 -0.024 0.000 0.739 164 E HN 0.219 nan 8.360 nan 0.000 0.458 165 I N 0.141 120.706 120.570 -0.008 0.000 2.454 165 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 165 I C 1.486 177.598 176.117 -0.007 0.000 1.156 165 I CA 1.137 62.433 61.300 -0.007 0.000 1.433 165 I CB 0.059 38.057 38.000 -0.003 0.000 1.082 165 I HN 0.082 nan 8.210 nan 0.000 0.432 166 L N -0.382 120.836 121.223 -0.008 0.000 2.551 166 L HA -0.054 4.286 4.340 -0.000 0.000 0.228 166 L C 1.495 178.358 176.870 -0.012 0.000 1.153 166 L CA 0.552 55.387 54.840 -0.009 0.000 0.851 166 L CB -0.446 41.607 42.059 -0.010 0.000 0.959 166 L HN 0.234 nan 8.230 nan 0.000 0.451 167 L N -0.634 120.581 121.223 -0.014 0.000 2.769 167 L HA 0.355 4.695 4.340 -0.000 0.000 0.240 167 L C 1.253 178.115 176.870 -0.013 0.000 1.163 167 L CA 0.090 54.921 54.840 -0.015 0.000 0.962 167 L CB 0.003 42.051 42.059 -0.019 0.000 1.258 167 L HN 0.286 nan 8.230 nan 0.000 0.513 168 G N 0.710 109.504 108.800 -0.011 0.000 2.198 168 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 168 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 168 G C 0.162 175.056 174.900 -0.010 0.000 1.025 168 G CA 0.721 45.816 45.100 -0.009 0.000 0.769 168 G HN 0.363 nan 8.290 nan 0.000 0.507 169 T N -1.025 113.520 114.554 -0.015 0.000 2.716 169 T HA 0.776 5.126 4.350 -0.000 0.000 0.286 169 T C 0.138 174.825 174.700 -0.021 0.000 1.052 169 T CA -0.101 61.988 62.100 -0.018 0.000 1.024 169 T CB 1.441 70.292 68.868 -0.029 0.000 1.349 169 T HN 1.200 nan 8.240 nan 0.000 0.525 170 I N -0.644 119.910 120.570 -0.027 0.000 3.023 170 I HA 0.789 4.959 4.170 -0.000 0.000 0.312 170 I C -2.799 173.292 176.117 -0.045 0.000 1.056 170 I CA -3.182 58.101 61.300 -0.027 0.000 1.033 170 I CB 1.709 39.697 38.000 -0.019 0.000 1.233 170 I HN 0.344 nan 8.210 nan 0.000 0.462 171 P HA 0.173 nan 4.420 nan 0.000 0.265 171 P C 0.229 177.481 177.300 -0.080 0.000 1.193 171 P CA 0.070 63.138 63.100 -0.054 0.000 0.765 171 P CB 0.701 32.386 31.700 -0.026 0.000 0.823 172 G N 1.628 110.347 108.800 -0.136 0.000 3.519 172 G HA2 0.381 4.341 3.960 -0.000 0.000 0.269 172 G HA3 0.381 4.341 3.960 -0.000 0.000 0.269 172 G C 0.418 175.204 174.900 -0.191 0.000 1.028 172 G CA 0.121 45.118 45.100 -0.172 0.000 0.809 172 G HN 0.597 nan 8.290 nan 0.000 0.521 173 A N -0.361 122.379 122.820 -0.133 0.000 2.806 173 A HA 0.600 4.920 4.320 -0.000 0.000 0.266 173 A C 1.218 178.812 177.584 0.017 0.000 0.926 173 A CA 0.588 52.595 52.037 -0.051 0.000 1.068 173 A CB -0.332 18.661 19.000 -0.010 0.000 1.189 173 A HN 1.422 nan 8.150 nan 0.000 0.481 174 G N -1.204 107.590 108.800 -0.010 0.000 2.179 174 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 174 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 174 G C 1.270 176.163 174.900 -0.010 0.000 0.990 174 G CA 0.435 45.529 45.100 -0.008 0.000 0.646 174 G HN 1.513 nan 8.290 nan 0.000 0.517 175 G N 0.248 109.046 108.800 -0.003 0.000 2.559 175 G HA2 0.180 4.140 3.960 -0.000 0.000 0.216 175 G HA3 0.180 4.140 3.960 -0.000 0.000 0.216 175 G C 1.562 176.458 174.900 -0.007 0.000 1.126 175 G CA 2.270 47.373 45.100 0.005 0.000 0.778 175 G HN 1.463 nan 8.290 nan 0.000 0.543 176 T N -3.966 110.580 114.554 -0.014 0.000 3.054 176 T HA 0.246 4.596 4.350 -0.000 0.000 0.255 176 T C 1.818 176.507 174.700 -0.019 0.000 1.035 176 T CA 0.137 62.230 62.100 -0.013 0.000 0.941 176 T CB 0.451 69.312 68.868 -0.011 0.000 1.026 176 T HN 0.112 nan 8.240 nan 0.000 0.533 177 Q N 1.124 120.907 119.800 -0.029 0.000 2.581 177 Q HA 0.350 4.690 4.340 -0.000 0.000 0.222 177 Q C 2.392 178.345 176.000 -0.079 0.000 0.904 177 Q CA 0.450 56.229 55.803 -0.040 0.000 0.923 177 Q CB 0.053 28.769 28.738 -0.037 0.000 1.117 177 Q HN 0.431 nan 8.270 nan 0.000 0.618 178 R N 0.562 121.002 120.500 -0.099 0.000 2.090 178 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 178 R C 2.322 178.548 176.300 -0.122 0.000 1.110 178 R CA 0.677 56.681 56.100 -0.161 0.000 0.973 178 R CB -0.294 29.918 30.300 -0.147 0.000 0.869 178 R HN 0.065 nan 8.270 nan 0.000 0.440 179 L N 0.916 122.096 121.223 -0.071 0.000 1.989 179 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 179 L C 1.934 178.775 176.870 -0.049 0.000 1.071 179 L CA 2.035 56.842 54.840 -0.055 0.000 0.749 179 L CB -0.803 41.241 42.059 -0.025 0.000 0.890 179 L HN 0.078 nan 8.230 nan 0.000 0.431 180 T N -0.509 114.023 114.554 -0.037 0.000 2.720 180 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 180 T C 1.993 176.685 174.700 -0.014 0.000 1.037 180 T CA 1.794 63.881 62.100 -0.020 0.000 1.144 180 T CB -0.291 68.570 68.868 -0.011 0.000 0.864 180 T HN 0.337 nan 8.240 nan 0.000 0.444 181 R N 0.636 121.119 120.500 -0.029 0.000 2.148 181 R HA 0.126 4.466 4.340 -0.000 0.000 0.227 181 R C 2.641 178.950 176.300 0.016 0.000 1.103 181 R CA 1.037 57.143 56.100 0.009 0.000 0.983 181 R CB -0.246 30.023 30.300 -0.051 0.000 0.874 181 R HN 0.378 nan 8.270 nan 0.000 0.451 182 A N 0.311 123.106 122.820 -0.042 0.000 1.903 182 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 182 A C 1.991 179.560 177.584 -0.026 0.000 1.185 182 A CA 1.222 53.239 52.037 -0.033 0.000 0.628 182 A CB 0.046 18.995 19.000 -0.084 0.000 0.830 182 A HN 0.220 nan 8.150 nan 0.000 0.446 183 V N -4.168 115.726 119.914 -0.033 0.000 3.578 183 V HA 0.577 4.697 4.120 -0.000 0.000 0.290 183 V C 0.854 176.939 176.094 -0.015 0.000 1.376 183 V CA 0.345 62.626 62.300 -0.032 0.000 1.083 183 V CB -0.886 30.910 31.823 -0.045 0.000 0.911 183 V HN 1.712 nan 8.190 nan 0.000 0.433 184 G N 0.877 109.674 108.800 -0.006 0.000 2.690 184 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 184 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 184 G C 0.156 175.056 174.900 -0.001 0.000 1.277 184 G CA 0.161 45.261 45.100 0.000 0.000 0.799 184 G HN 0.454 nan 8.290 nan 0.000 0.613 185 K N -0.029 120.372 120.400 0.002 0.000 2.026 185 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 185 K C 2.823 179.423 176.600 0.001 0.000 1.048 185 K CA 2.273 58.561 56.287 0.002 0.000 0.929 185 K CB -0.349 32.153 32.500 0.004 0.000 0.713 185 K HN 0.558 nan 8.250 nan 0.000 0.439 186 S N 0.579 116.279 115.700 0.000 0.000 2.356 186 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 186 S C 1.885 176.485 174.600 0.001 0.000 1.032 186 S CA 1.267 59.468 58.200 0.001 0.000 1.005 186 S CB -0.296 62.904 63.200 0.000 0.000 0.867 186 S HN 0.355 nan 8.310 nan 0.000 0.449 187 L N 1.581 122.803 121.223 -0.001 0.000 2.093 187 L HA 0.225 4.565 4.340 -0.000 0.000 0.208 187 L C 2.401 179.272 176.870 0.001 0.000 1.085 187 L CA 1.929 56.769 54.840 -0.000 0.000 0.755 187 L CB -1.130 40.925 42.059 -0.006 0.000 0.904 187 L HN 0.326 nan 8.230 nan 0.000 0.435 188 A N -0.953 121.866 122.820 -0.002 0.000 1.930 188 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 188 A C 2.195 179.781 177.584 0.003 0.000 1.175 188 A CA 1.727 53.763 52.037 -0.001 0.000 0.627 188 A CB -0.436 18.561 19.000 -0.006 0.000 0.815 188 A HN 0.435 nan 8.150 nan 0.000 0.443 189 M N -0.740 118.862 119.600 0.003 0.000 2.086 189 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 189 M C 2.118 178.421 176.300 0.006 0.000 1.067 189 M CA 1.910 57.212 55.300 0.004 0.000 1.116 189 M CB -1.165 31.436 32.600 0.003 0.000 1.348 189 M HN 0.688 nan 8.290 nan 0.000 0.407 190 E N 0.302 120.506 120.200 0.007 0.000 2.085 190 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 190 E C 2.031 178.639 176.600 0.014 0.000 0.994 190 E CA 1.363 57.769 56.400 0.010 0.000 0.801 190 E CB 0.021 29.726 29.700 0.010 0.000 0.743 190 E HN 0.437 nan 8.360 nan 0.000 0.453 191 M N -0.270 119.340 119.600 0.017 0.000 2.132 191 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 191 M C 2.226 178.539 176.300 0.021 0.000 1.065 191 M CA 0.951 56.266 55.300 0.025 0.000 1.122 191 M CB 0.181 32.800 32.600 0.031 0.000 1.365 191 M HN 0.071 nan 8.290 nan 0.000 0.411 192 V N 0.244 120.167 119.914 0.015 0.000 2.649 192 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 192 V C 2.046 178.144 176.094 0.007 0.000 1.054 192 V CA 1.194 63.500 62.300 0.010 0.000 1.073 192 V CB -0.317 31.509 31.823 0.006 0.000 0.699 192 V HN 0.447 nan 8.190 nan 0.000 0.463 193 L N 0.271 121.498 121.223 0.007 0.000 2.270 193 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 193 L C 2.490 179.364 176.870 0.006 0.000 1.104 193 L CA 1.670 56.513 54.840 0.005 0.000 0.804 193 L CB -0.636 41.425 42.059 0.004 0.000 0.937 193 L HN 0.547 nan 8.230 nan 0.000 0.450 194 T N -4.906 109.653 114.554 0.009 0.000 3.023 194 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 194 T C 1.560 176.267 174.700 0.012 0.000 1.050 194 T CA 0.621 62.727 62.100 0.010 0.000 1.088 194 T CB 0.717 69.592 68.868 0.013 0.000 0.946 194 T HN 0.342 nan 8.240 nan 0.000 0.480 195 G N 1.739 110.549 108.800 0.016 0.000 2.176 195 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 195 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 195 G C -0.397 174.520 174.900 0.028 0.000 0.979 195 G CA 0.009 45.120 45.100 0.018 0.000 0.641 195 G HN 0.600 nan 8.290 nan 0.000 0.530 196 D N 0.790 121.208 120.400 0.031 0.000 2.455 196 D HA 0.342 4.982 4.640 -0.000 0.000 0.241 196 D C 1.228 177.564 176.300 0.059 0.000 1.138 196 D CA 0.224 54.248 54.000 0.040 0.000 0.877 196 D CB 0.513 41.334 40.800 0.034 0.000 1.187 196 D HN 0.435 nan 8.370 nan 0.000 0.451 197 R N 1.119 121.663 120.500 0.073 0.000 2.560 197 R HA 0.540 4.880 4.340 -0.000 0.000 0.270 197 R C 0.418 176.777 176.300 0.099 0.000 1.074 197 R CA -0.537 55.624 56.100 0.102 0.000 1.140 197 R CB 0.792 31.165 30.300 0.121 0.000 1.073 197 R HN 0.507 nan 8.270 nan 0.000 0.527 198 I N -2.293 118.355 120.570 0.131 0.000 2.957 198 I HA 0.490 4.660 4.170 -0.000 0.000 0.310 198 I C 0.162 176.367 176.117 0.146 0.000 1.063 198 I CA -1.017 60.352 61.300 0.115 0.000 1.033 198 I CB 2.167 40.227 38.000 0.101 0.000 1.230 198 I HN 0.600 nan 8.210 nan 0.000 0.447 199 S N 2.882 118.645 115.700 0.106 0.000 2.634 199 S HA 0.520 4.990 4.470 -0.000 0.000 0.261 199 S C 1.230 175.928 174.600 0.163 0.000 1.271 199 S CA -0.088 58.173 58.200 0.103 0.000 0.985 199 S CB 1.447 64.677 63.200 0.051 0.000 0.968 199 S HN 0.995 nan 8.310 nan 0.000 0.568 200 A N 0.552 123.462 122.820 0.150 0.000 1.908 200 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 200 A C 2.347 179.970 177.584 0.065 0.000 1.181 200 A CA 1.644 53.785 52.037 0.173 0.000 0.627 200 A CB -1.116 17.951 19.000 0.111 0.000 0.818 200 A HN 0.897 nan 8.150 nan 0.000 0.445 201 Q N -0.555 119.263 119.800 0.029 0.000 2.079 201 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 201 Q C 1.410 177.402 176.000 -0.013 0.000 0.974 201 Q CA 1.385 57.183 55.803 -0.008 0.000 0.840 201 Q CB -0.253 28.477 28.738 -0.013 0.000 0.898 201 Q HN 0.616 nan 8.270 nan 0.000 0.430 202 D N 0.675 121.079 120.400 0.006 0.000 2.117 202 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 202 D C 1.838 178.116 176.300 -0.037 0.000 0.982 202 D CA 1.183 55.179 54.000 -0.006 0.000 0.828 202 D CB -0.125 40.683 40.800 0.014 0.000 0.967 202 D HN 0.208 nan 8.370 nan 0.000 0.464 203 A N 1.336 124.126 122.820 -0.050 0.000 1.883 203 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 203 A C 2.118 179.607 177.584 -0.158 0.000 1.186 203 A CA 2.141 54.072 52.037 -0.176 0.000 0.624 203 A CB -0.557 18.221 19.000 -0.369 0.000 0.822 203 A HN 0.200 nan 8.150 nan 0.000 0.444 204 K N -0.507 119.830 120.400 -0.104 0.000 2.009 204 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 204 K C 2.357 178.914 176.600 -0.072 0.000 1.049 204 K CA 1.892 58.126 56.287 -0.088 0.000 0.929 204 K CB -0.270 32.181 32.500 -0.081 0.000 0.714 204 K HN 0.624 nan 8.250 nan 0.000 0.440 205 Q N -0.275 119.490 119.800 -0.059 0.000 2.135 205 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 205 Q C 1.542 177.516 176.000 -0.045 0.000 0.981 205 Q CA 1.630 57.406 55.803 -0.046 0.000 0.856 205 Q CB -0.178 28.539 28.738 -0.035 0.000 0.902 205 Q HN 0.443 nan 8.270 nan 0.000 0.425 206 A N -0.540 122.247 122.820 -0.056 0.000 2.238 206 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 206 A C 1.504 179.053 177.584 -0.058 0.000 1.177 206 A CA 0.829 52.834 52.037 -0.053 0.000 0.804 206 A CB -0.361 18.605 19.000 -0.058 0.000 0.823 206 A HN 0.682 nan 8.150 nan 0.000 0.482 207 G N -1.414 107.346 108.800 -0.067 0.000 2.159 207 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 207 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 207 G C 0.792 175.641 174.900 -0.085 0.000 0.977 207 G CA 0.606 45.672 45.100 -0.057 0.000 0.652 207 G HN 0.837 nan 8.290 nan 0.000 0.531 208 L N 0.478 121.615 121.223 -0.144 0.000 2.141 208 L HA 0.455 4.795 4.340 -0.000 0.000 0.209 208 L C 1.503 178.232 176.870 -0.236 0.000 1.094 208 L CA 2.260 56.971 54.840 -0.215 0.000 0.763 208 L CB 0.074 41.927 42.059 -0.343 0.000 0.908 208 L HN 1.006 nan 8.230 nan 0.000 0.437 209 V N -4.033 115.754 119.914 -0.211 0.000 3.040 209 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 209 V C 0.610 176.682 176.094 -0.037 0.000 1.115 209 V CA 0.075 62.307 62.300 -0.114 0.000 0.998 209 V CB 1.478 33.230 31.823 -0.118 0.000 1.042 209 V HN 0.161 nan 8.190 nan 0.000 0.433 210 S N 0.304 116.039 115.700 0.057 0.000 2.505 210 S HA 0.441 4.911 4.470 -0.000 0.000 0.216 210 S C 0.458 175.052 174.600 -0.010 0.000 1.018 210 S CA -0.263 57.971 58.200 0.057 0.000 0.911 210 S CB -0.049 63.208 63.200 0.095 0.000 0.818 210 S HN 0.789 nan 8.310 nan 0.000 0.497 211 K N 0.429 120.791 120.400 -0.062 0.000 2.536 211 K HA 0.562 4.882 4.320 -0.000 0.000 0.269 211 K C -1.642 174.701 176.600 -0.428 0.000 0.965 211 K CA -0.476 55.571 56.287 -0.399 0.000 0.860 211 K CB 2.199 34.186 32.500 -0.854 0.000 1.423 211 K HN 0.126 nan 8.250 nan 0.000 0.438 212 I N 1.626 121.838 120.570 -0.597 0.000 2.509 212 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 212 I C -0.996 174.681 176.117 -0.734 0.000 1.020 212 I CA -0.747 60.291 61.300 -0.437 0.000 1.088 212 I CB 1.027 38.888 38.000 -0.232 0.000 1.267 212 I HN 0.346 nan 8.210 nan 0.000 0.430 213 F N 5.299 125.203 119.950 -0.076 0.000 2.593 213 F HA 0.557 5.084 4.527 -0.000 0.000 0.320 213 F C -2.275 173.507 175.800 -0.030 0.000 1.060 213 F CA -2.553 55.408 58.000 -0.066 0.000 0.940 213 F CB 1.172 40.129 39.000 -0.073 0.000 1.268 213 F HN 0.161 nan 8.300 nan 0.000 0.475 214 P HA -0.009 nan 4.420 nan 0.000 0.266 214 P C 0.943 178.303 177.300 0.100 0.000 1.193 214 P CA 0.218 63.379 63.100 0.102 0.000 0.770 214 P CB 0.525 32.278 31.700 0.088 0.000 0.836 215 V N 2.785 122.734 119.914 0.059 0.000 2.278 215 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 215 V C 2.169 178.292 176.094 0.049 0.000 1.062 215 V CA 2.378 64.707 62.300 0.048 0.000 1.038 215 V CB -1.107 30.729 31.823 0.022 0.000 0.646 215 V HN 0.698 nan 8.190 nan 0.000 0.447 216 E N 0.777 121.000 120.200 0.038 0.000 2.285 216 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 216 E C 1.919 178.531 176.600 0.021 0.000 0.997 216 E CA 1.529 57.945 56.400 0.027 0.000 0.845 216 E CB -0.631 29.081 29.700 0.020 0.000 0.782 216 E HN 0.752 nan 8.360 nan 0.000 0.491 217 T N -1.347 113.222 114.554 0.025 0.000 3.069 217 T HA 0.131 4.481 4.350 -0.000 0.000 0.252 217 T C 1.754 176.425 174.700 -0.048 0.000 1.053 217 T CA 0.033 62.125 62.100 -0.013 0.000 0.964 217 T CB -0.073 68.781 68.868 -0.023 0.000 1.005 217 T HN 0.036 nan 8.240 nan 0.000 0.532 218 L N 2.163 123.405 121.223 0.032 0.000 1.990 218 L HA -0.056 4.284 4.340 -0.000 0.000 0.213 218 L C 2.399 179.278 176.870 0.015 0.000 1.072 218 L CA 1.804 56.687 54.840 0.073 0.000 0.755 218 L CB -0.915 41.232 42.059 0.146 0.000 0.889 218 L HN 0.200 nan 8.230 nan 0.000 0.432 219 V N 0.125 120.055 119.914 0.028 0.000 2.427 219 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 219 V C 2.608 178.691 176.094 -0.019 0.000 1.051 219 V CA 1.852 64.169 62.300 0.028 0.000 1.048 219 V CB -0.886 30.958 31.823 0.035 0.000 0.666 219 V HN 0.677 nan 8.190 nan 0.000 0.456 220 E N 0.427 120.597 120.200 -0.050 0.000 2.077 220 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 220 E C 2.068 178.587 176.600 -0.135 0.000 0.989 220 E CA 1.484 57.838 56.400 -0.077 0.000 0.800 220 E CB -0.100 29.561 29.700 -0.065 0.000 0.746 220 E HN 0.636 nan 8.360 nan 0.000 0.452 221 E N 0.399 120.436 120.200 -0.272 0.000 2.110 221 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 221 E C 2.001 178.515 176.600 -0.144 0.000 0.988 221 E CA 1.057 57.170 56.400 -0.478 0.000 0.804 221 E CB -0.190 28.619 29.700 -1.485 0.000 0.745 221 E HN 0.410 nan 8.360 nan 0.000 0.458 222 A N 1.173 124.005 122.820 0.020 0.000 1.929 222 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 222 A C 2.261 179.841 177.584 -0.008 0.000 1.176 222 A CA 0.743 52.851 52.037 0.118 0.000 0.628 222 A CB -0.534 18.524 19.000 0.097 0.000 0.816 222 A HN 0.130 nan 8.150 nan 0.000 0.444 223 I N -0.518 120.036 120.570 -0.026 0.000 2.361 223 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 223 I C 2.717 178.814 176.117 -0.033 0.000 1.133 223 I CA 1.273 62.548 61.300 -0.042 0.000 1.413 223 I CB -0.244 37.730 38.000 -0.042 0.000 1.073 223 I HN 0.428 nan 8.210 nan 0.000 0.424 224 Q N -0.631 119.152 119.800 -0.027 0.000 2.123 224 Q HA -0.218 4.122 4.340 -0.000 0.000 0.199 224 Q C 2.517 178.528 176.000 0.018 0.000 0.966 224 Q CA 1.609 57.404 55.803 -0.014 0.000 0.845 224 Q CB -0.203 28.516 28.738 -0.031 0.000 0.907 224 Q HN 0.648 nan 8.270 nan 0.000 0.439 225 C N 0.167 119.502 119.300 0.058 0.000 2.453 225 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 225 C C 2.807 177.796 174.990 -0.002 0.000 1.262 225 C CA 1.021 60.082 59.018 0.073 0.000 1.718 225 C CB -0.984 26.829 27.740 0.122 0.000 2.031 225 C HN 0.596 nan 8.230 nan 0.000 0.480 226 A N 0.054 122.849 122.820 -0.043 0.000 1.892 226 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 226 A C 2.189 179.750 177.584 -0.038 0.000 1.188 226 A CA 2.226 54.227 52.037 -0.060 0.000 0.631 226 A CB -1.067 17.885 19.000 -0.081 0.000 0.822 226 A HN 0.814 nan 8.150 nan 0.000 0.447 227 E N -0.300 119.883 120.200 -0.028 0.000 2.077 227 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 227 E C 2.023 178.624 176.600 0.003 0.000 0.989 227 E CA 1.407 57.798 56.400 -0.016 0.000 0.800 227 E CB -0.112 29.580 29.700 -0.012 0.000 0.746 227 E HN 0.618 nan 8.360 nan 0.000 0.452 228 K N 0.151 120.558 120.400 0.012 0.000 2.063 228 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 228 K C 2.173 178.785 176.600 0.020 0.000 1.048 228 K CA 1.404 57.707 56.287 0.027 0.000 0.928 228 K CB -0.125 32.397 32.500 0.038 0.000 0.713 228 K HN 0.263 nan 8.250 nan 0.000 0.442 229 I N 0.584 121.155 120.570 0.002 0.000 2.353 229 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 229 I C 2.329 178.438 176.117 -0.014 0.000 1.119 229 I CA 0.773 62.066 61.300 -0.011 0.000 1.417 229 I CB -0.256 37.728 38.000 -0.027 0.000 1.078 229 I HN 0.121 nan 8.210 nan 0.000 0.421 230 A N 0.747 123.559 122.820 -0.013 0.000 2.067 230 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 230 A C 1.874 179.473 177.584 0.024 0.000 1.158 230 A CA 1.347 53.380 52.037 -0.007 0.000 0.661 230 A CB -0.551 18.437 19.000 -0.020 0.000 0.801 230 A HN 0.403 nan 8.150 nan 0.000 0.452 231 N N 0.906 119.634 118.700 0.046 0.000 2.381 231 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 231 N C 0.127 175.738 175.510 0.169 0.000 1.025 231 N CA 0.449 53.559 53.050 0.100 0.000 0.888 231 N CB -0.291 38.259 38.487 0.105 0.000 0.965 231 N HN 0.463 nan 8.380 nan 0.000 0.438 232 N N 0.122 118.858 118.700 0.060 0.000 2.408 232 N HA -0.011 4.729 4.740 -0.000 0.000 0.260 232 N C -0.032 175.358 175.510 -0.201 0.000 1.242 232 N CA -0.112 52.878 53.050 -0.101 0.000 0.959 232 N CB 0.509 38.902 38.487 -0.156 0.000 1.201 232 N HN -0.089 nan 8.380 nan 0.000 0.511 233 S N 0.030 115.370 115.700 -0.600 0.000 2.544 233 S HA -0.007 4.463 4.470 -0.000 0.000 0.290 233 S C 1.172 175.663 174.600 -0.182 0.000 1.276 233 S CA -0.073 57.905 58.200 -0.369 0.000 1.075 233 S CB 0.170 63.035 63.200 -0.559 0.000 0.849 233 S HN 0.355 nan 8.310 nan 0.000 0.494 234 K N 4.044 124.400 120.400 -0.073 0.000 2.057 234 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 234 K C 1.845 178.417 176.600 -0.046 0.000 1.049 234 K CA 1.722 57.983 56.287 -0.043 0.000 0.931 234 K CB -0.218 32.279 32.500 -0.006 0.000 0.714 234 K HN 0.771 nan 8.250 nan 0.000 0.440 235 I N 0.919 121.465 120.570 -0.040 0.000 2.353 235 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 235 I C 1.656 177.736 176.117 -0.061 0.000 1.119 235 I CA 0.924 62.205 61.300 -0.032 0.000 1.417 235 I CB 0.129 38.126 38.000 -0.006 0.000 1.078 235 I HN 0.066 nan 8.210 nan 0.000 0.421 236 I N 0.217 120.720 120.570 -0.112 0.000 2.252 236 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 236 I C 2.654 178.711 176.117 -0.101 0.000 1.102 236 I CA 1.207 62.432 61.300 -0.126 0.000 1.385 236 I CB -1.489 36.380 38.000 -0.217 0.000 1.064 236 I HN 0.122 nan 8.210 nan 0.000 0.414 237 V N 1.588 121.435 119.914 -0.111 0.000 2.295 237 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 237 V C 2.890 178.956 176.094 -0.047 0.000 1.049 237 V CA 1.870 64.122 62.300 -0.080 0.000 1.024 237 V CB -1.067 30.710 31.823 -0.078 0.000 0.648 237 V HN 0.461 nan 8.190 nan 0.000 0.447 238 A N -0.488 122.308 122.820 -0.039 0.000 1.908 238 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 238 A C 2.220 179.795 177.584 -0.016 0.000 1.181 238 A CA 2.397 54.422 52.037 -0.022 0.000 0.627 238 A CB -0.496 18.496 19.000 -0.014 0.000 0.818 238 A HN 0.535 nan 8.150 nan 0.000 0.445 239 M N -0.645 118.944 119.600 -0.019 0.000 2.175 239 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 239 M C 2.516 178.813 176.300 -0.006 0.000 1.063 239 M CA 1.392 56.687 55.300 -0.008 0.000 1.119 239 M CB -0.443 32.153 32.600 -0.006 0.000 1.377 239 M HN 0.465 nan 8.290 nan 0.000 0.415 240 A N 0.707 123.517 122.820 -0.017 0.000 1.898 240 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 240 A C 2.196 179.774 177.584 -0.009 0.000 1.181 240 A CA 1.872 53.900 52.037 -0.014 0.000 0.620 240 A CB -0.651 18.333 19.000 -0.026 0.000 0.819 240 A HN 0.471 nan 8.150 nan 0.000 0.442 241 K N -0.147 120.247 120.400 -0.009 0.000 2.057 241 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 241 K C 1.951 178.558 176.600 0.011 0.000 1.049 241 K CA 1.870 58.158 56.287 0.001 0.000 0.931 241 K CB -0.209 32.290 32.500 -0.002 0.000 0.714 241 K HN 0.516 nan 8.250 nan 0.000 0.440 242 E N 0.076 120.280 120.200 0.007 0.000 2.085 242 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 242 E C 1.960 178.566 176.600 0.009 0.000 0.994 242 E CA 1.487 57.894 56.400 0.012 0.000 0.801 242 E CB -0.080 29.625 29.700 0.008 0.000 0.743 242 E HN 0.276 nan 8.360 nan 0.000 0.453 243 S N -0.993 114.707 115.700 -0.000 0.000 2.368 243 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 243 S C 1.940 176.525 174.600 -0.026 0.000 1.029 243 S CA 1.068 59.260 58.200 -0.014 0.000 0.988 243 S CB -0.140 63.051 63.200 -0.015 0.000 0.838 243 S HN 0.174 nan 8.310 nan 0.000 0.462 244 V N 2.944 122.849 119.914 -0.015 0.000 2.343 244 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 244 V C 2.370 178.471 176.094 0.012 0.000 1.051 244 V CA 1.852 64.142 62.300 -0.017 0.000 1.036 244 V CB -0.851 30.980 31.823 0.013 0.000 0.654 244 V HN 0.485 nan 8.190 nan 0.000 0.451 245 N N 0.563 119.303 118.700 0.067 0.000 2.149 245 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 245 N C 1.772 177.348 175.510 0.110 0.000 1.019 245 N CA 1.593 54.732 53.050 0.150 0.000 0.857 245 N CB -0.406 38.146 38.487 0.108 0.000 0.997 245 N HN 0.510 nan 8.380 nan 0.000 0.426 246 A N 0.492 123.325 122.820 0.022 0.000 2.216 246 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 246 A C 2.165 179.701 177.584 -0.080 0.000 1.160 246 A CA 1.271 53.305 52.037 -0.004 0.000 0.725 246 A CB -0.411 18.579 19.000 -0.016 0.000 0.784 246 A HN 0.292 nan 8.150 nan 0.000 0.472 247 A N -1.112 121.583 122.820 -0.208 0.000 2.121 247 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 247 A C 1.357 178.614 177.584 -0.546 0.000 1.154 247 A CA 0.848 52.636 52.037 -0.415 0.000 0.679 247 A CB -0.601 18.043 19.000 -0.594 0.000 0.795 247 A HN 0.484 nan 8.150 nan 0.000 0.458 248 F N -0.255 119.690 119.950 -0.008 0.000 2.765 248 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 248 F C 1.411 177.210 175.800 -0.003 0.000 1.111 248 F CA 0.357 58.354 58.000 -0.005 0.000 1.359 248 F CB 0.441 39.439 39.000 -0.003 0.000 1.097 248 F HN 0.167 nan 8.300 nan 0.000 0.577 249 E N -0.625 119.627 120.200 0.086 0.000 2.641 249 E HA 0.306 4.656 4.350 -0.000 0.000 0.224 249 E C 0.340 176.957 176.600 0.028 0.000 0.951 249 E CA 0.423 56.864 56.400 0.067 0.000 1.102 249 E CB 0.925 30.663 29.700 0.064 0.000 1.091 249 E HN 0.325 nan 8.360 nan 0.000 0.507 250 M N -0.091 119.509 119.600 0.001 0.000 2.683 250 M HA 0.221 4.701 4.480 -0.000 0.000 0.274 250 M C -0.254 176.032 176.300 -0.023 0.000 1.272 250 M CA -0.732 54.563 55.300 -0.009 0.000 0.833 250 M CB 2.201 34.788 32.600 -0.021 0.000 1.708 250 M HN -0.146 nan 8.290 nan 0.000 0.463 251 T N -0.761 113.781 114.554 -0.020 0.000 2.802 251 T HA 0.189 4.539 4.350 -0.000 0.000 0.305 251 T C 0.758 175.432 174.700 -0.043 0.000 1.053 251 T CA -0.586 61.498 62.100 -0.027 0.000 1.058 251 T CB 0.657 69.513 68.868 -0.020 0.000 0.988 251 T HN 0.632 nan 8.240 nan 0.000 0.539 252 L N 1.407 122.602 121.223 -0.048 0.000 2.046 252 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 252 L C 2.606 179.445 176.870 -0.052 0.000 1.077 252 L CA 2.140 56.944 54.840 -0.060 0.000 0.747 252 L CB -1.598 40.425 42.059 -0.059 0.000 0.896 252 L HN 0.955 nan 8.230 nan 0.000 0.432 253 T N -0.084 114.447 114.554 -0.039 0.000 2.653 253 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 253 T C 1.712 176.391 174.700 -0.035 0.000 1.035 253 T CA 1.930 64.009 62.100 -0.034 0.000 1.154 253 T CB -0.247 68.607 68.868 -0.024 0.000 0.862 253 T HN 0.434 nan 8.240 nan 0.000 0.441 254 E N 0.329 120.511 120.200 -0.031 0.000 2.158 254 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 254 E C 2.563 179.140 176.600 -0.037 0.000 0.982 254 E CA 0.741 57.125 56.400 -0.027 0.000 0.823 254 E CB -0.695 28.994 29.700 -0.017 0.000 0.766 254 E HN 0.569 nan 8.360 nan 0.000 0.468 255 G N 2.289 111.061 108.800 -0.047 0.000 2.446 255 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 255 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 255 G C 1.525 176.385 174.900 -0.067 0.000 1.168 255 G CA 0.723 45.787 45.100 -0.060 0.000 0.771 255 G HN 0.190 nan 8.290 nan 0.000 0.551 256 N N 0.838 119.496 118.700 -0.070 0.000 2.104 256 N HA -0.078 4.662 4.740 -0.000 0.000 0.190 256 N C 2.163 177.624 175.510 -0.082 0.000 1.024 256 N CA 1.110 54.112 53.050 -0.080 0.000 0.853 256 N CB -0.286 38.156 38.487 -0.076 0.000 1.008 256 N HN 0.400 nan 8.380 nan 0.000 0.424 257 K N 0.425 120.787 120.400 -0.063 0.000 2.057 257 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 257 K C 2.014 178.577 176.600 -0.062 0.000 1.049 257 K CA 0.700 56.951 56.287 -0.060 0.000 0.931 257 K CB -0.291 32.189 32.500 -0.034 0.000 0.714 257 K HN 0.065 nan 8.250 nan 0.000 0.440 258 L N 1.848 123.043 121.223 -0.047 0.000 2.017 258 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 258 L C 2.339 179.183 176.870 -0.043 0.000 1.073 258 L CA 1.787 56.606 54.840 -0.035 0.000 0.745 258 L CB -0.429 41.615 42.059 -0.024 0.000 0.894 258 L HN 0.195 nan 8.230 nan 0.000 0.432 259 E N -0.270 119.896 120.200 -0.056 0.000 2.097 259 E HA -0.357 3.993 4.350 -0.000 0.000 0.196 259 E C 2.172 178.733 176.600 -0.065 0.000 1.000 259 E CA 1.715 58.082 56.400 -0.055 0.000 0.804 259 E CB -0.069 29.584 29.700 -0.078 0.000 0.740 259 E HN 0.427 nan 8.360 nan 0.000 0.454 260 K N 0.950 121.263 120.400 -0.145 0.000 2.097 260 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 260 K C 1.963 178.326 176.600 -0.395 0.000 1.049 260 K CA 1.615 57.728 56.287 -0.290 0.000 0.933 260 K CB 0.050 32.346 32.500 -0.340 0.000 0.717 260 K HN 0.025 nan 8.250 nan 0.000 0.442 261 K N -0.125 120.159 120.400 -0.194 0.000 2.103 261 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 261 K C 1.992 178.613 176.600 0.034 0.000 1.052 261 K CA 1.277 57.531 56.287 -0.056 0.000 0.945 261 K CB -0.090 32.417 32.500 0.012 0.000 0.722 261 K HN 0.105 nan 8.250 nan 0.000 0.443 262 L N 0.050 121.292 121.223 0.031 0.000 2.141 262 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 262 L C 2.302 179.254 176.870 0.136 0.000 1.094 262 L CA 0.839 55.720 54.840 0.069 0.000 0.763 262 L CB -0.362 41.724 42.059 0.046 0.000 0.908 262 L HN 0.135 nan 8.230 nan 0.000 0.437 263 F N -0.121 119.819 119.950 -0.017 0.000 2.102 263 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 263 F C 2.397 178.379 175.800 0.304 0.000 1.105 263 F CA 1.452 59.496 58.000 0.074 0.000 1.239 263 F CB -0.385 38.616 39.000 0.002 0.000 0.991 263 F HN -0.050 nan 8.300 nan 0.000 0.474 264 Y N 0.669 120.999 120.300 0.050 0.000 2.165 264 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 264 Y C 2.980 178.897 175.900 0.028 0.000 1.155 264 Y CA 1.130 59.194 58.100 -0.060 0.000 1.164 264 Y CB -1.616 36.843 38.460 -0.001 0.000 0.978 264 Y HN 0.110 nan 8.280 nan 0.000 0.513 265 S N -0.576 115.237 115.700 0.189 0.000 2.399 265 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 265 S C 2.238 176.872 174.600 0.055 0.000 1.022 265 S CA 1.683 59.947 58.200 0.106 0.000 0.983 265 S CB -0.649 62.593 63.200 0.071 0.000 0.803 265 S HN 0.763 nan 8.310 nan 0.000 0.480 266 T N -0.101 114.461 114.554 0.013 0.000 2.778 266 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 266 T C 1.342 175.927 174.700 -0.191 0.000 1.050 266 T CA 1.226 63.254 62.100 -0.119 0.000 1.137 266 T CB -0.796 67.942 68.868 -0.215 0.000 0.860 266 T HN 0.347 nan 8.240 nan 0.000 0.468 267 F N 1.836 121.694 119.950 -0.153 0.000 2.699 267 F HA 0.417 4.944 4.527 -0.000 0.000 0.298 267 F C 2.550 178.293 175.800 -0.095 0.000 1.154 267 F CA 0.136 58.053 58.000 -0.138 0.000 1.457 267 F CB -0.452 38.442 39.000 -0.177 0.000 1.106 267 F HN 0.304 nan 8.300 nan 0.000 0.585 268 A N -0.523 122.329 122.820 0.053 0.000 2.238 268 A HA 0.062 4.382 4.320 -0.000 0.000 0.208 268 A C 1.202 178.753 177.584 -0.055 0.000 1.177 268 A CA 0.794 52.835 52.037 0.006 0.000 0.804 268 A CB -1.070 17.937 19.000 0.013 0.000 0.823 268 A HN 0.249 nan 8.150 nan 0.000 0.482 269 T N -4.045 110.452 114.554 -0.094 0.000 2.945 269 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 269 T C 0.094 174.696 174.700 -0.163 0.000 1.025 269 T CA -0.400 61.611 62.100 -0.148 0.000 1.039 269 T CB 1.341 70.132 68.868 -0.128 0.000 1.068 269 T HN 0.081 nan 8.240 nan 0.000 0.497 270 D N 0.523 120.775 120.400 -0.246 0.000 2.183 270 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 270 D C 1.321 177.597 176.300 -0.041 0.000 0.969 270 D CA 0.877 54.788 54.000 -0.147 0.000 0.842 270 D CB -0.096 40.602 40.800 -0.169 0.000 0.957 270 D HN 0.573 nan 8.370 nan 0.000 0.484 271 D N 0.355 120.751 120.400 -0.006 0.000 2.219 271 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 271 D C 2.017 178.387 176.300 0.116 0.000 0.970 271 D CA 0.313 54.410 54.000 0.161 0.000 0.851 271 D CB 0.037 40.918 40.800 0.134 0.000 0.943 271 D HN 0.066 nan 8.370 nan 0.000 0.488 272 R N 1.005 121.468 120.500 -0.063 0.000 2.073 272 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 272 R C 2.155 178.393 176.300 -0.104 0.000 1.134 272 R CA 0.999 57.004 56.100 -0.157 0.000 0.952 272 R CB -0.220 29.849 30.300 -0.384 0.000 0.850 272 R HN 0.101 nan 8.270 nan 0.000 0.433 273 R N 0.548 121.001 120.500 -0.078 0.000 2.096 273 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 273 R C 2.196 178.506 176.300 0.017 0.000 1.139 273 R CA 2.237 58.324 56.100 -0.023 0.000 0.952 273 R CB -0.271 30.021 30.300 -0.013 0.000 0.854 273 R HN 0.185 nan 8.270 nan 0.000 0.436 274 E N -0.589 119.633 120.200 0.037 0.000 2.077 274 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 274 E C 1.808 178.425 176.600 0.029 0.000 0.989 274 E CA 1.862 58.274 56.400 0.021 0.000 0.800 274 E CB -0.668 29.040 29.700 0.014 0.000 0.746 274 E HN 0.429 nan 8.360 nan 0.000 0.452 275 G N 0.340 109.251 108.800 0.185 0.000 2.418 275 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 275 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 275 G C 1.668 176.656 174.900 0.146 0.000 1.158 275 G CA 1.106 46.351 45.100 0.242 0.000 0.771 275 G HN 0.276 nan 8.290 nan 0.000 0.545 276 M N 0.612 120.272 119.600 0.099 0.000 2.254 276 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 276 M C 2.862 179.248 176.300 0.144 0.000 1.066 276 M CA 0.912 56.280 55.300 0.112 0.000 1.123 276 M CB -0.062 32.574 32.600 0.060 0.000 1.388 276 M HN 0.182 nan 8.290 nan 0.000 0.425 277 S N 0.616 116.368 115.700 0.086 0.000 2.355 277 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 277 S C 2.074 176.708 174.600 0.057 0.000 1.031 277 S CA 1.335 59.572 58.200 0.062 0.000 0.993 277 S CB -0.258 62.959 63.200 0.027 0.000 0.859 277 S HN 0.546 nan 8.310 nan 0.000 0.453 278 A N 0.842 123.689 122.820 0.045 0.000 1.902 278 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 278 A C 1.893 179.523 177.584 0.078 0.000 1.181 278 A CA 1.409 53.458 52.037 0.020 0.000 0.623 278 A CB -0.884 18.093 19.000 -0.038 0.000 0.818 278 A HN 0.493 nan 8.150 nan 0.000 0.443 279 F N 0.798 120.747 119.950 -0.000 0.000 2.069 279 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 279 F C 2.303 178.111 175.800 0.013 0.000 1.113 279 F CA 2.062 60.071 58.000 0.015 0.000 1.214 279 F CB -0.492 38.529 39.000 0.035 0.000 0.978 279 F HN 0.032 nan 8.300 nan 0.000 0.474 280 V N 0.342 120.305 119.914 0.082 0.000 2.287 280 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 280 V C 2.081 178.120 176.094 -0.092 0.000 1.053 280 V CA 2.409 64.700 62.300 -0.015 0.000 1.027 280 V CB -0.690 31.180 31.823 0.079 0.000 0.646 280 V HN 0.346 nan 8.190 nan 0.000 0.447 281 E N -0.473 119.696 120.200 -0.051 0.000 2.482 281 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 281 E C 0.207 176.756 176.600 -0.085 0.000 1.047 281 E CA -0.122 56.245 56.400 -0.054 0.000 0.869 281 E CB -0.020 29.663 29.700 -0.029 0.000 0.836 281 E HN 0.542 nan 8.360 nan 0.000 0.520 282 K N 1.051 121.371 120.400 -0.134 0.000 3.419 282 K HA -0.252 4.068 4.320 -0.000 0.000 0.272 282 K C -0.326 176.227 176.600 -0.079 0.000 0.973 282 K CA 0.603 56.803 56.287 -0.146 0.000 0.749 282 K CB -1.592 30.809 32.500 -0.165 0.000 1.403 282 K HN 0.290 nan 8.250 nan 0.000 0.456 283 R N -0.736 119.731 120.500 -0.056 0.000 2.869 283 R HA 0.453 4.793 4.340 -0.000 0.000 0.263 283 R C -0.832 175.442 176.300 -0.043 0.000 1.066 283 R CA -1.417 54.656 56.100 -0.045 0.000 0.960 283 R CB 1.092 31.364 30.300 -0.047 0.000 1.221 283 R HN 0.063 nan 8.270 nan 0.000 0.474 284 K N 0.847 121.216 120.400 -0.052 0.000 2.350 284 K HA 0.287 4.607 4.320 -0.000 0.000 0.279 284 K C -0.529 175.985 176.600 -0.144 0.000 1.027 284 K CA -0.075 56.170 56.287 -0.071 0.000 0.969 284 K CB 0.930 33.395 32.500 -0.059 0.000 0.954 284 K HN 0.641 nan 8.250 nan 0.000 0.474 285 A N 4.386 127.062 122.820 -0.241 0.000 2.354 285 A HA 0.185 4.505 4.320 -0.000 0.000 0.269 285 A C -0.452 176.784 177.584 -0.581 0.000 1.109 285 A CA -0.538 51.193 52.037 -0.510 0.000 0.800 285 A CB 0.282 18.694 19.000 -0.981 0.000 1.045 285 A HN 0.902 nan 8.150 nan 0.000 0.489 286 N N 1.968 120.375 118.700 -0.487 0.000 2.707 286 N HA 0.312 5.052 4.740 -0.000 0.000 0.235 286 N C -1.546 173.812 175.510 -0.254 0.000 1.028 286 N CA 0.042 52.917 53.050 -0.291 0.000 0.906 286 N CB 0.502 38.905 38.487 -0.141 0.000 1.131 286 N HN 0.489 nan 8.380 nan 0.000 0.509 287 F N 1.127 121.086 119.950 0.015 0.000 2.399 287 F HA 0.245 4.772 4.527 -0.000 0.000 0.342 287 F C 1.696 177.514 175.800 0.029 0.000 1.106 287 F CA -0.292 57.718 58.000 0.017 0.000 1.196 287 F CB 1.045 40.051 39.000 0.011 0.000 1.163 287 F HN 0.141 nan 8.300 nan 0.000 0.547 288 K N 0.692 121.243 120.400 0.253 0.000 2.438 288 K HA 0.127 4.447 4.320 -0.000 0.000 0.205 288 K C -0.911 175.796 176.600 0.178 0.000 1.033 288 K CA -0.101 56.292 56.287 0.177 0.000 1.089 288 K CB 0.362 32.956 32.500 0.157 0.000 0.857 288 K HN 0.553 nan 8.250 nan 0.000 0.522 289 D N 1.972 122.476 120.400 0.174 0.000 2.873 289 D HA -0.168 4.472 4.640 -0.000 0.000 0.228 289 D C -0.394 176.029 176.300 0.205 0.000 1.122 289 D CA 1.411 55.482 54.000 0.118 0.000 0.758 289 D CB -1.455 39.388 40.800 0.073 0.000 1.094 289 D HN 0.658 nan 8.370 nan 0.000 0.434 290 H N 0.000 119.087 119.070 0.028 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.057 56.048 0.016 0.000 1.023 290 H CB 0.000 29.771 29.762 0.015 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496