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 2gb4_1_A DATA FIRST_RESID 10 DATA SEQUENCE DAEVQKNQVL TLEDWKEKWV TRHISFHQEQ GHQLLKKHLD TFLKGQSGLR DATA SEQUENCE VFFPLCGKAI EMKWFADRGH TVVGVEISEI GIREFFAEQN LSYTEEPLAE DATA SEQUENCE IAGAKVFKSS SGSISLYCCS IFDLPRANIG KFDRIWDRGA LVAINPGDHD DATA SEQUENCE RYADIILSLL RKEFQYLVAV LSYDPTKHAG PPFYVPSAEL KRLFGTKCSM DATA SEQUENCE QCLEEVDALE ERHKAWGLDY LFEKLYLLTE K 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.393 176.300 0.155 0.000 2.045 10 D CA 0.000 54.050 54.000 0.083 0.000 0.868 10 D CB 0.000 40.848 40.800 0.081 0.000 0.688 11 A N 1.288 124.207 122.820 0.166 0.000 2.070 11 A HA -0.119 4.218 4.320 0.028 0.000 0.220 11 A C 1.651 179.270 177.584 0.057 0.000 1.159 11 A CA 1.578 53.692 52.037 0.128 0.000 0.656 11 A CB -0.385 18.637 19.000 0.037 0.000 0.800 11 A HN 0.383 nan 8.150 nan 0.000 0.453 12 E N -0.653 119.570 120.200 0.037 0.000 2.442 12 E HA 0.032 4.399 4.350 0.028 0.000 0.195 12 E C 1.529 178.132 176.600 0.005 0.000 1.030 12 E CA 0.240 56.641 56.400 0.001 0.000 0.869 12 E CB 0.063 29.761 29.700 -0.004 0.000 0.857 12 E HN 0.378 nan 8.360 nan 0.000 0.505 13 V N 1.400 121.334 119.914 0.034 0.000 2.568 13 V HA -0.264 3.873 4.120 0.028 0.000 0.253 13 V C 1.654 177.761 176.094 0.023 0.000 1.072 13 V CA 1.793 64.108 62.300 0.026 0.000 1.084 13 V CB -0.241 31.603 31.823 0.036 0.000 0.676 13 V HN 0.295 nan 8.190 nan 0.000 0.469 14 Q N -0.799 119.022 119.800 0.035 0.000 2.198 14 Q HA 0.065 4.422 4.340 0.028 0.000 0.209 14 Q C 1.949 177.912 176.000 -0.062 0.000 0.848 14 Q CA -0.139 55.689 55.803 0.042 0.000 0.974 14 Q CB 0.247 29.089 28.738 0.174 0.000 1.115 14 Q HN 0.739 nan 8.270 nan 0.000 0.494 15 K N 0.045 120.397 120.400 -0.080 0.000 2.209 15 K HA -0.136 4.201 4.320 0.028 0.000 0.204 15 K C 0.735 177.246 176.600 -0.148 0.000 1.048 15 K CA 1.669 57.871 56.287 -0.142 0.000 0.940 15 K CB -0.015 32.422 32.500 -0.106 0.000 0.729 15 K HN 0.122 nan 8.250 nan 0.000 0.451 16 N N 0.399 119.042 118.700 -0.095 0.000 2.230 16 N HA 0.034 4.791 4.740 0.028 0.000 0.202 16 N C -0.591 174.878 175.510 -0.068 0.000 1.119 16 N CA -0.351 52.648 53.050 -0.085 0.000 0.851 16 N CB 0.531 38.983 38.487 -0.057 0.000 0.990 16 N HN 0.253 nan 8.380 nan 0.000 0.497 17 Q N 0.840 120.606 119.800 -0.058 0.000 2.327 17 Q HA 0.351 4.708 4.340 0.028 0.000 0.254 17 Q C -0.784 175.223 176.000 0.012 0.000 0.952 17 Q CA 0.151 55.972 55.803 0.029 0.000 0.884 17 Q CB 1.895 30.747 28.738 0.190 0.000 1.224 17 Q HN -0.049 nan 8.270 nan 0.000 0.422 18 V N 3.243 123.206 119.914 0.082 0.000 2.733 18 V HA 0.343 4.480 4.120 0.028 0.000 0.306 18 V C -1.162 175.005 176.094 0.121 0.000 1.084 18 V CA -0.742 61.614 62.300 0.093 0.000 0.905 18 V CB 1.908 33.747 31.823 0.027 0.000 1.010 18 V HN 0.532 nan 8.190 nan 0.000 0.424 19 L N 4.248 125.582 121.223 0.185 0.000 2.329 19 L HA 0.777 5.134 4.340 0.028 0.000 0.279 19 L C 0.642 177.608 176.870 0.160 0.000 1.014 19 L CA 0.362 55.230 54.840 0.047 0.000 0.814 19 L CB 2.286 44.228 42.059 -0.194 0.000 1.257 19 L HN 0.929 nan 8.230 nan 0.000 0.424 20 T N 0.514 115.128 114.554 0.100 0.000 2.862 20 T HA 0.353 4.720 4.350 0.028 0.000 0.276 20 T C 1.450 176.335 174.700 0.308 0.000 0.974 20 T CA -0.593 61.614 62.100 0.179 0.000 0.966 20 T CB 0.527 69.456 68.868 0.102 0.000 1.072 20 T HN 0.487 nan 8.240 nan 0.000 0.538 21 L N 0.301 121.701 121.223 0.295 0.000 2.079 21 L HA -0.075 4.282 4.340 0.028 0.000 0.210 21 L C 2.890 179.933 176.870 0.289 0.000 1.081 21 L CA 1.302 56.337 54.840 0.326 0.000 0.752 21 L CB -0.550 41.645 42.059 0.226 0.000 0.896 21 L HN 0.684 nan 8.230 nan 0.000 0.433 22 E N -0.097 120.220 120.200 0.195 0.000 2.152 22 E HA -0.161 4.206 4.350 0.028 0.000 0.192 22 E C 1.735 178.422 176.600 0.146 0.000 0.983 22 E CA 0.854 57.349 56.400 0.157 0.000 0.818 22 E CB -0.275 29.489 29.700 0.107 0.000 0.758 22 E HN 0.486 nan 8.360 nan 0.000 0.467 23 D N 0.028 120.486 120.400 0.097 0.000 2.117 23 D HA -0.155 4.502 4.640 0.028 0.000 0.197 23 D C 1.845 178.161 176.300 0.027 0.000 0.987 23 D CA 0.767 54.762 54.000 -0.008 0.000 0.829 23 D CB -0.441 40.269 40.800 -0.151 0.000 0.961 23 D HN 0.289 nan 8.370 nan 0.000 0.460 24 W N 1.467 122.854 121.300 0.146 0.000 2.381 24 W HA -0.069 4.609 4.660 0.029 0.000 0.301 24 W C 2.534 179.239 176.519 0.310 0.000 1.205 24 W CA 0.567 58.037 57.345 0.209 0.000 1.285 24 W CB -0.063 29.515 29.460 0.196 0.000 1.133 24 W HN -0.059 nan 8.180 nan 0.000 0.521 25 K N 0.186 120.872 120.400 0.477 0.000 2.103 25 K HA -0.239 4.098 4.320 0.028 0.000 0.207 25 K C 1.828 178.633 176.600 0.342 0.000 1.048 25 K CA 1.753 58.271 56.287 0.385 0.000 0.930 25 K CB -0.330 32.319 32.500 0.249 0.000 0.716 25 K HN 0.190 nan 8.250 nan 0.000 0.444 26 E N 1.224 121.570 120.200 0.245 0.000 2.106 26 E HA -0.182 4.185 4.350 0.028 0.000 0.192 26 E C 1.606 178.326 176.600 0.199 0.000 0.984 26 E CA 1.073 57.582 56.400 0.182 0.000 0.806 26 E CB 0.206 29.968 29.700 0.103 0.000 0.750 26 E HN 0.172 nan 8.360 nan 0.000 0.458 27 K N -0.290 120.226 120.400 0.194 0.000 2.074 27 K HA -0.197 4.140 4.320 0.028 0.000 0.209 27 K C 1.783 178.478 176.600 0.159 0.000 1.048 27 K CA 1.879 58.268 56.287 0.170 0.000 0.926 27 K CB -0.241 32.348 32.500 0.148 0.000 0.713 27 K HN 0.277 nan 8.250 nan 0.000 0.444 28 W N 0.195 121.638 121.300 0.238 0.000 2.388 28 W HA -0.140 4.537 4.660 0.027 0.000 0.294 28 W C 2.046 178.632 176.519 0.111 0.000 1.212 28 W CA 0.440 57.893 57.345 0.180 0.000 1.271 28 W CB -0.452 29.118 29.460 0.183 0.000 1.126 28 W HN -0.183 nan 8.180 nan 0.000 0.535 29 V N 0.238 120.354 119.914 0.337 0.000 2.407 29 V HA -0.271 3.866 4.120 0.028 0.000 0.248 29 V C 2.278 178.459 176.094 0.144 0.000 1.055 29 V CA 2.412 64.839 62.300 0.211 0.000 1.049 29 V CB -1.338 30.588 31.823 0.172 0.000 0.662 29 V HN 0.385 nan 8.190 nan 0.000 0.455 30 T N -3.638 111.001 114.554 0.143 0.000 3.107 30 T HA 0.074 4.441 4.350 0.028 0.000 0.249 30 T C 0.899 175.569 174.700 -0.050 0.000 1.096 30 T CA -0.189 61.969 62.100 0.097 0.000 1.012 30 T CB 0.123 69.122 68.868 0.219 0.000 0.977 30 T HN 0.343 nan 8.240 nan 0.000 0.527 31 R N 0.019 120.480 120.500 -0.064 0.000 3.762 31 R HA -0.134 4.223 4.340 0.028 0.000 0.328 31 R C -1.154 174.925 176.300 -0.369 0.000 1.164 31 R CA 0.522 56.503 56.100 -0.198 0.000 0.861 31 R CB -3.343 26.848 30.300 -0.181 0.000 1.408 31 R HN 0.686 nan 8.270 nan 0.000 0.502 32 H N 0.834 119.812 119.070 -0.154 0.000 2.820 32 H HA 0.353 4.926 4.556 0.028 0.000 0.248 32 H C 1.392 176.544 175.328 -0.293 0.000 1.714 32 H CA 0.248 56.195 56.048 -0.167 0.000 1.334 32 H CB -0.008 29.699 29.762 -0.091 0.000 1.693 32 H HN 0.369 nan 8.280 nan 0.000 0.548 33 I N -1.096 119.205 120.570 -0.447 0.000 3.061 33 I HA 0.237 4.424 4.170 0.028 0.000 0.341 33 I C 1.135 176.648 176.117 -1.005 0.000 1.457 33 I CA -0.402 60.267 61.300 -1.051 0.000 0.921 33 I CB 0.770 38.019 38.000 -1.253 0.000 1.845 33 I HN 0.238 nan 8.210 nan 0.000 0.535 34 S N 1.338 116.747 115.700 -0.486 0.000 2.474 34 S HA -0.179 4.308 4.470 0.028 0.000 0.235 34 S C 1.658 176.168 174.600 -0.150 0.000 0.997 34 S CA 0.861 58.917 58.200 -0.239 0.000 0.949 34 S CB -0.859 62.297 63.200 -0.073 0.000 0.766 34 S HN 0.732 nan 8.310 nan 0.000 0.517 35 F N 1.382 121.386 119.950 0.090 0.000 2.293 35 F HA 0.236 4.780 4.527 0.028 0.000 0.300 35 F C 1.209 177.095 175.800 0.142 0.000 1.086 35 F CA -0.019 58.061 58.000 0.133 0.000 1.375 35 F CB -1.604 37.505 39.000 0.182 0.000 1.045 35 F HN 0.280 nan 8.300 nan 0.000 0.516 36 H N 1.862 120.823 119.070 -0.181 0.000 2.848 36 H HA 0.256 4.829 4.556 0.029 0.000 0.341 36 H C -0.571 174.797 175.328 0.066 0.000 1.060 36 H CA -0.159 55.929 56.048 0.068 0.000 1.444 36 H CB 0.441 30.135 29.762 -0.114 0.000 1.446 36 H HN 0.320 nan 8.280 nan 0.000 0.583 37 Q N 4.491 123.956 119.800 -0.558 0.000 2.400 37 Q HA 0.089 4.446 4.340 0.028 0.000 0.255 37 Q C 0.608 176.316 176.000 -0.487 0.000 1.008 37 Q CA -0.402 55.197 55.803 -0.340 0.000 0.841 37 Q CB 1.222 29.913 28.738 -0.078 0.000 1.220 37 Q HN 0.828 nan 8.270 nan 0.000 0.474 38 E N 1.146 121.188 120.200 -0.263 0.000 2.204 38 E HA -0.176 4.191 4.350 0.028 0.000 0.195 38 E C 0.936 177.551 176.600 0.025 0.000 0.990 38 E CA 0.860 57.240 56.400 -0.033 0.000 0.821 38 E CB 0.403 30.141 29.700 0.063 0.000 0.750 38 E HN 0.504 nan 8.360 nan 0.000 0.477 39 Q N -0.376 119.436 119.800 0.020 0.000 2.319 39 Q HA 0.159 4.516 4.340 0.028 0.000 0.202 39 Q C 0.601 176.707 176.000 0.177 0.000 0.896 39 Q CA 0.474 56.334 55.803 0.096 0.000 0.942 39 Q CB 1.449 30.231 28.738 0.072 0.000 1.083 39 Q HN 0.238 nan 8.270 nan 0.000 0.510 40 G N 1.144 110.000 108.800 0.094 0.000 2.712 40 G HA2 -0.232 3.745 3.960 0.028 0.000 0.686 40 G HA3 -0.232 3.745 3.960 0.028 0.000 0.686 40 G C -0.911 174.114 174.900 0.207 0.000 1.321 40 G CA -0.668 44.506 45.100 0.123 0.000 0.813 40 G HN 0.385 nan 8.290 nan 0.000 0.599 41 H N 1.895 121.028 119.070 0.106 0.000 2.819 41 H HA 0.249 4.821 4.556 0.026 0.000 0.303 41 H C 1.405 176.864 175.328 0.219 0.000 1.058 41 H CA 0.148 56.301 56.048 0.174 0.000 1.471 41 H CB 1.145 31.048 29.762 0.235 0.000 1.480 41 H HN 0.493 nan 8.280 nan 0.000 0.517 42 Q N 4.588 124.376 119.800 -0.020 0.000 2.245 42 Q HA -0.042 4.315 4.340 0.028 0.000 0.201 42 Q C 2.298 178.377 176.000 0.133 0.000 0.955 42 Q CA 0.514 56.350 55.803 0.055 0.000 0.870 42 Q CB 0.356 29.077 28.738 -0.029 0.000 0.945 42 Q HN 0.744 nan 8.270 nan 0.000 0.461 43 L N -0.143 121.223 121.223 0.238 0.000 2.109 43 L HA -0.128 4.229 4.340 0.028 0.000 0.207 43 L C 2.249 179.353 176.870 0.390 0.000 1.086 43 L CA 0.402 55.474 54.840 0.387 0.000 0.760 43 L CB -0.519 41.819 42.059 0.465 0.000 0.910 43 L HN 0.184 nan 8.230 nan 0.000 0.437 44 L N 0.713 122.133 121.223 0.328 0.000 2.012 44 L HA -0.236 4.121 4.340 0.028 0.000 0.210 44 L C 2.582 179.491 176.870 0.065 0.000 1.073 44 L CA 1.889 56.672 54.840 -0.094 0.000 0.748 44 L CB -0.640 40.985 42.059 -0.725 0.000 0.891 44 L HN 0.134 nan 8.230 nan 0.000 0.431 45 K N -0.192 120.309 120.400 0.168 0.000 2.044 45 K HA -0.307 4.030 4.320 0.028 0.000 0.210 45 K C 2.340 178.897 176.600 -0.071 0.000 1.049 45 K CA 2.263 58.527 56.287 -0.038 0.000 0.927 45 K CB -0.287 32.158 32.500 -0.092 0.000 0.713 45 K HN 0.398 nan 8.250 nan 0.000 0.443 46 K N -0.523 119.866 120.400 -0.018 0.000 2.097 46 K HA -0.182 4.155 4.320 0.028 0.000 0.206 46 K C 1.097 177.557 176.600 -0.235 0.000 1.049 46 K CA 1.908 58.113 56.287 -0.138 0.000 0.933 46 K CB -0.056 32.360 32.500 -0.140 0.000 0.717 46 K HN 0.371 nan 8.250 nan 0.000 0.442 47 H N -0.530 118.533 119.070 -0.013 0.000 2.551 47 H HA 0.076 4.642 4.556 0.018 0.000 0.271 47 H C 1.095 176.439 175.328 0.026 0.000 0.984 47 H CA -0.040 56.010 56.048 0.003 0.000 1.164 47 H CB 0.625 30.385 29.762 -0.003 0.000 1.437 47 H HN 0.092 nan 8.280 nan 0.000 0.550 48 L N 0.700 121.961 121.223 0.063 0.000 2.017 48 L HA -0.150 4.207 4.340 0.028 0.000 0.208 48 L C 1.418 178.369 176.870 0.134 0.000 1.073 48 L CA 1.796 56.681 54.840 0.076 0.000 0.745 48 L CB -0.234 41.785 42.059 -0.066 0.000 0.894 48 L HN 0.190 nan 8.230 nan 0.000 0.432 49 D N -1.094 119.339 120.400 0.055 0.000 2.123 49 D HA -0.183 4.474 4.640 0.028 0.000 0.196 49 D C 2.026 178.393 176.300 0.111 0.000 0.992 49 D CA 1.987 56.023 54.000 0.060 0.000 0.833 49 D CB -0.276 40.530 40.800 0.010 0.000 0.954 49 D HN 0.376 nan 8.370 nan 0.000 0.455 50 T N 0.470 115.102 114.554 0.130 0.000 2.904 50 T HA -0.104 4.263 4.350 0.028 0.000 0.267 50 T C 1.602 176.442 174.700 0.233 0.000 1.059 50 T CA 0.200 62.391 62.100 0.151 0.000 1.137 50 T CB -0.304 68.651 68.868 0.146 0.000 0.879 50 T HN 0.045 nan 8.240 nan 0.000 0.467 51 F N 1.670 121.684 119.950 0.107 0.000 2.161 51 F HA 0.039 4.574 4.527 0.013 0.000 0.300 51 F C 1.574 177.444 175.800 0.116 0.000 1.089 51 F CA 1.025 59.104 58.000 0.133 0.000 1.282 51 F CB -0.295 38.816 39.000 0.185 0.000 1.010 51 F HN 0.100 nan 8.300 nan 0.000 0.485 52 L N 0.151 121.482 121.223 0.179 0.000 2.640 52 L HA 0.070 4.427 4.340 0.028 0.000 0.230 52 L C 0.831 177.748 176.870 0.078 0.000 1.123 52 L CA -0.171 54.707 54.840 0.063 0.000 0.900 52 L CB -0.547 41.588 42.059 0.127 0.000 1.146 52 L HN -0.101 nan 8.230 nan 0.000 0.484 53 K N 1.534 121.984 120.400 0.084 0.000 2.491 53 K HA -0.011 4.326 4.320 0.028 0.000 0.279 53 K C 1.119 177.754 176.600 0.058 0.000 1.026 53 K CA 0.937 57.267 56.287 0.072 0.000 1.070 53 K CB 0.328 32.867 32.500 0.066 0.000 0.887 53 K HN 0.206 nan 8.250 nan 0.000 0.481 54 G N 2.524 111.361 108.800 0.062 0.000 2.205 54 G HA2 -0.272 3.705 3.960 0.028 0.000 0.269 54 G HA3 -0.272 3.705 3.960 0.028 0.000 0.269 54 G C -0.210 174.732 174.900 0.069 0.000 0.977 54 G CA 0.628 45.762 45.100 0.056 0.000 0.652 54 G HN 0.696 nan 8.290 nan 0.000 0.539 55 Q N 0.204 120.059 119.800 0.093 0.000 2.222 55 Q HA 0.696 5.053 4.340 0.028 0.000 0.252 55 Q C -0.438 175.691 176.000 0.215 0.000 0.926 55 Q CA -0.206 55.666 55.803 0.115 0.000 0.899 55 Q CB 1.935 30.718 28.738 0.074 0.000 1.250 55 Q HN 0.192 nan 8.270 nan 0.000 0.441 56 S N -0.390 115.418 115.700 0.179 0.000 2.526 56 S HA 0.623 5.110 4.470 0.028 0.000 0.293 56 S C 0.228 174.931 174.600 0.172 0.000 1.092 56 S CA -0.056 58.243 58.200 0.165 0.000 0.980 56 S CB 1.615 64.854 63.200 0.066 0.000 1.048 56 S HN 0.876 nan 8.310 nan 0.000 0.483 57 G N 2.186 111.064 108.800 0.131 0.000 2.273 57 G HA2 -0.215 3.762 3.960 0.028 0.000 0.280 57 G HA3 -0.215 3.762 3.960 0.028 0.000 0.280 57 G C -0.102 174.955 174.900 0.261 0.000 1.047 57 G CA 0.024 45.219 45.100 0.158 0.000 0.869 57 G HN 0.571 nan 8.290 nan 0.000 0.502 58 L N -0.771 120.741 121.223 0.482 0.000 2.467 58 L HA 0.381 4.738 4.340 0.028 0.000 0.270 58 L C 1.371 178.373 176.870 0.220 0.000 1.205 58 L CA -0.252 54.729 54.840 0.235 0.000 0.828 58 L CB 0.429 42.506 42.059 0.030 0.000 1.101 58 L HN 0.179 nan 8.230 nan 0.000 0.479 59 R N 1.586 122.168 120.500 0.138 0.000 2.255 59 R HA 0.536 4.893 4.340 0.028 0.000 0.326 59 R C -1.244 175.258 176.300 0.336 0.000 0.986 59 R CA -0.585 55.628 56.100 0.187 0.000 0.847 59 R CB 1.587 31.865 30.300 -0.035 0.000 1.111 59 R HN 0.310 nan 8.270 nan 0.000 0.452 60 V N 4.677 124.813 119.914 0.371 0.000 2.487 60 V HA 0.358 4.495 4.120 0.028 0.000 0.298 60 V C -0.836 175.392 176.094 0.224 0.000 1.028 60 V CA -0.854 61.560 62.300 0.191 0.000 0.860 60 V CB 1.540 33.276 31.823 -0.145 0.000 0.991 60 V HN 0.537 nan 8.190 nan 0.000 0.427 61 F N 5.474 125.284 119.950 -0.233 0.000 2.436 61 F HA 0.735 5.278 4.527 0.027 0.000 0.340 61 F C -0.961 174.747 175.800 -0.154 0.000 1.113 61 F CA -1.533 56.166 58.000 -0.502 0.000 1.022 61 F CB 1.393 39.643 39.000 -1.250 0.000 1.128 61 F HN 0.354 nan 8.300 nan 0.000 0.466 62 F N 7.521 126.964 119.950 -0.846 0.000 2.291 62 F HA 0.389 4.933 4.527 0.030 0.000 0.368 62 F C -2.136 172.973 175.800 -1.151 0.000 1.085 62 F CA -3.045 54.503 58.000 -0.754 0.000 1.165 62 F CB 0.288 39.074 39.000 -0.356 0.000 1.429 62 F HN 0.267 nan 8.300 nan 0.000 0.503 63 P HA 0.043 nan 4.420 nan 0.000 0.268 63 P C -0.039 177.050 177.300 -0.352 0.000 1.205 63 P CA -0.110 62.549 63.100 -0.735 0.000 0.771 63 P CB 1.333 32.828 31.700 -0.342 0.000 0.858 64 L N 1.431 122.500 121.223 -0.258 0.000 3.677 64 L HA -0.219 4.139 4.340 0.028 0.000 0.464 64 L C 1.548 178.298 176.870 -0.199 0.000 1.278 64 L CA 0.871 55.562 54.840 -0.249 0.000 0.806 64 L CB -2.354 39.521 42.059 -0.306 0.000 1.610 64 L HN 0.612 nan 8.230 nan 0.000 0.867 65 C N -2.643 116.568 119.300 -0.149 0.000 2.481 65 C HA 0.541 5.018 4.460 0.028 0.000 0.275 65 C C 2.254 177.244 174.990 -0.000 0.000 1.419 65 C CA 0.111 59.093 59.018 -0.060 0.000 1.773 65 C CB -1.163 26.487 27.740 -0.150 0.000 1.862 65 C HN 1.407 nan 8.230 nan 0.000 0.530 66 G N 2.417 111.212 108.800 -0.007 0.000 2.611 66 G HA2 -0.352 3.625 3.960 0.028 0.000 0.301 66 G HA3 -0.352 3.625 3.960 0.028 0.000 0.301 66 G C 0.357 175.302 174.900 0.075 0.000 1.233 66 G CA 0.903 46.130 45.100 0.212 0.000 0.993 66 G HN 1.064 nan 8.290 nan 0.000 0.553 67 K N 0.112 120.689 120.400 0.296 0.000 2.726 67 K HA 0.712 5.049 4.320 0.028 0.000 0.209 67 K C 0.552 177.389 176.600 0.396 0.000 1.082 67 K CA 0.449 56.880 56.287 0.240 0.000 1.081 67 K CB 0.770 33.385 32.500 0.191 0.000 0.830 67 K HN 1.374 nan 8.250 nan 0.000 0.470 68 A N 2.179 125.166 122.820 0.279 0.000 2.572 68 A HA -0.007 4.331 4.320 0.028 0.000 0.256 68 A C 1.195 178.885 177.584 0.176 0.000 1.041 68 A CA -0.151 52.049 52.037 0.272 0.000 0.790 68 A CB -0.662 18.511 19.000 0.289 0.000 0.947 68 A HN 0.812 nan 8.150 nan 0.000 0.518 69 I N 0.024 120.672 120.570 0.130 0.000 2.830 69 I HA -0.115 4.072 4.170 0.028 0.000 0.263 69 I C 1.260 177.158 176.117 -0.365 0.000 1.230 69 I CA 1.616 62.923 61.300 0.011 0.000 1.480 69 I CB -0.246 37.757 38.000 0.005 0.000 1.095 69 I HN 0.611 nan 8.210 nan 0.000 0.455 70 E N 1.369 121.192 120.200 -0.627 0.000 2.409 70 E HA -0.077 4.290 4.350 0.028 0.000 0.198 70 E C 2.036 178.533 176.600 -0.172 0.000 1.024 70 E CA 1.050 56.858 56.400 -0.986 0.000 0.861 70 E CB -0.413 28.795 29.700 -0.819 0.000 0.788 70 E HN 0.590 nan 8.360 nan 0.000 0.521 71 M N 0.251 119.651 119.600 -0.332 0.000 2.213 71 M HA -0.141 4.356 4.480 0.028 0.000 0.263 71 M C 2.006 178.349 176.300 0.073 0.000 1.062 71 M CA 1.165 56.198 55.300 -0.445 0.000 1.105 71 M CB -0.131 31.909 32.600 -0.934 0.000 1.385 71 M HN -0.081 nan 8.290 nan 0.000 0.417 72 K N 0.153 120.655 120.400 0.170 0.000 2.148 72 K HA -0.133 4.204 4.320 0.028 0.000 0.204 72 K C 1.461 178.267 176.600 0.343 0.000 1.050 72 K CA 1.314 57.753 56.287 0.254 0.000 0.942 72 K CB -0.206 32.406 32.500 0.187 0.000 0.724 72 K HN 0.306 nan 8.250 nan 0.000 0.446 73 W N 0.101 121.477 121.300 0.127 0.000 2.338 73 W HA -0.090 4.586 4.660 0.027 0.000 0.304 73 W C 1.867 178.412 176.519 0.042 0.000 1.212 73 W CA 0.746 58.101 57.345 0.016 0.000 1.264 73 W CB -1.298 28.089 29.460 -0.121 0.000 1.142 73 W HN 0.027 nan 8.180 nan 0.000 0.512 74 F N 0.444 120.646 119.950 0.420 0.000 2.113 74 F HA -0.093 4.449 4.527 0.025 0.000 0.297 74 F C 2.586 178.590 175.800 0.341 0.000 1.103 74 F CA 1.904 60.150 58.000 0.409 0.000 1.248 74 F CB -1.349 37.888 39.000 0.394 0.000 0.999 74 F HN -0.153 nan 8.300 nan 0.000 0.475 75 A N -0.101 122.980 122.820 0.436 0.000 1.933 75 A HA -0.191 4.146 4.320 0.028 0.000 0.218 75 A C 1.882 179.596 177.584 0.217 0.000 1.175 75 A CA 2.031 54.244 52.037 0.294 0.000 0.628 75 A CB -0.813 18.334 19.000 0.245 0.000 0.814 75 A HN 0.271 nan 8.150 nan 0.000 0.444 76 D N -0.521 120.007 120.400 0.213 0.000 2.218 76 D HA -0.081 4.576 4.640 0.028 0.000 0.204 76 D C 1.680 178.037 176.300 0.095 0.000 0.976 76 D CA 0.884 54.968 54.000 0.140 0.000 0.853 76 D CB -0.222 40.660 40.800 0.137 0.000 0.939 76 D HN 0.444 nan 8.370 nan 0.000 0.481 77 R N -0.653 119.918 120.500 0.119 0.000 2.356 77 R HA 0.256 4.613 4.340 0.028 0.000 0.234 77 R C 1.051 177.238 176.300 -0.188 0.000 0.929 77 R CA 0.400 56.521 56.100 0.035 0.000 1.084 77 R CB 0.513 30.908 30.300 0.160 0.000 1.105 77 R HN 0.106 nan 8.270 nan 0.000 0.515 78 G N 0.707 109.441 108.800 -0.111 0.000 2.157 78 G HA2 -0.236 3.741 3.960 0.028 0.000 0.248 78 G HA3 -0.236 3.741 3.960 0.028 0.000 0.248 78 G C -0.105 174.656 174.900 -0.232 0.000 0.979 78 G CA -0.263 44.733 45.100 -0.173 0.000 0.650 78 G HN 0.381 nan 8.290 nan 0.000 0.529 79 H N 0.354 119.543 119.070 0.200 0.000 2.488 79 H HA 0.545 5.118 4.556 0.029 0.000 0.347 79 H C 0.112 175.562 175.328 0.204 0.000 1.174 79 H CA 0.445 56.622 56.048 0.215 0.000 1.307 79 H CB 1.115 31.069 29.762 0.320 0.000 1.517 79 H HN 0.107 nan 8.280 nan 0.000 0.554 80 T N 2.394 117.131 114.554 0.305 0.000 2.799 80 T HA 0.336 4.703 4.350 0.028 0.000 0.286 80 T C 0.167 175.029 174.700 0.271 0.000 0.973 80 T CA -0.610 61.634 62.100 0.240 0.000 1.035 80 T CB 0.642 69.620 68.868 0.183 0.000 0.932 80 T HN 0.187 nan 8.240 nan 0.000 0.469 81 V N 4.087 124.143 119.914 0.237 0.000 2.495 81 V HA 0.580 4.717 4.120 0.028 0.000 0.298 81 V C -0.288 175.930 176.094 0.207 0.000 1.031 81 V CA -0.742 61.673 62.300 0.192 0.000 0.871 81 V CB 1.928 33.786 31.823 0.057 0.000 0.988 81 V HN 0.672 nan 8.190 nan 0.000 0.432 82 V N 3.143 123.216 119.914 0.264 0.000 2.656 82 V HA 0.921 5.058 4.120 0.028 0.000 0.307 82 V C 0.455 176.669 176.094 0.200 0.000 1.051 82 V CA -0.168 62.321 62.300 0.315 0.000 0.893 82 V CB 1.936 34.054 31.823 0.491 0.000 0.999 82 V HN 1.015 nan 8.190 nan 0.000 0.426 83 G N 1.736 110.618 108.800 0.137 0.000 2.605 83 G HA2 0.689 4.666 3.960 0.028 0.000 0.296 83 G HA3 0.689 4.666 3.960 0.028 0.000 0.296 83 G C -1.783 173.208 174.900 0.152 0.000 1.304 83 G CA -0.749 44.353 45.100 0.002 0.000 0.941 83 G HN 0.697 nan 8.290 nan 0.000 0.475 84 V N -0.061 119.878 119.914 0.042 0.000 2.588 84 V HA 0.824 4.962 4.120 0.028 0.000 0.304 84 V C -1.472 174.599 176.094 -0.039 0.000 1.042 84 V CA -0.685 61.669 62.300 0.090 0.000 0.877 84 V CB 1.860 33.763 31.823 0.133 0.000 0.996 84 V HN 0.931 nan 8.190 nan 0.000 0.425 85 E N 4.572 124.759 120.200 -0.023 0.000 2.307 85 E HA 0.311 4.678 4.350 0.028 0.000 0.280 85 E C -0.240 176.327 176.600 -0.054 0.000 0.900 85 E CA -0.491 55.853 56.400 -0.093 0.000 0.790 85 E CB 1.713 31.317 29.700 -0.161 0.000 1.261 85 E HN 0.555 nan 8.360 nan 0.000 0.405 86 I N 2.711 123.252 120.570 -0.048 0.000 2.614 86 I HA 0.070 4.257 4.170 0.028 0.000 0.258 86 I C 0.508 176.624 176.117 -0.001 0.000 1.189 86 I CA 0.928 62.238 61.300 0.016 0.000 1.462 86 I CB 0.169 38.206 38.000 0.061 0.000 1.092 86 I HN 0.386 nan 8.210 nan 0.000 0.442 87 S N 0.336 115.968 115.700 -0.113 0.000 2.430 87 S HA 0.102 4.589 4.470 0.028 0.000 0.289 87 S C 1.178 175.601 174.600 -0.294 0.000 1.143 87 S CA -0.484 57.587 58.200 -0.215 0.000 1.067 87 S CB 0.431 63.293 63.200 -0.564 0.000 0.964 87 S HN 0.456 nan 8.310 nan 0.000 0.485 88 E N 4.475 124.589 120.200 -0.144 0.000 2.150 88 E HA -0.108 4.260 4.350 0.028 0.000 0.193 88 E C 1.376 177.806 176.600 -0.283 0.000 0.985 88 E CA 1.106 57.400 56.400 -0.176 0.000 0.814 88 E CB -0.052 29.643 29.700 -0.007 0.000 0.752 88 E HN 0.896 nan 8.360 nan 0.000 0.466 89 I N 0.695 121.127 120.570 -0.230 0.000 2.163 89 I HA -0.206 3.981 4.170 0.028 0.000 0.243 89 I C 2.538 178.406 176.117 -0.415 0.000 1.085 89 I CA 1.292 62.473 61.300 -0.199 0.000 1.347 89 I CB -0.580 37.420 38.000 0.000 0.000 1.044 89 I HN 0.256 nan 8.210 nan 0.000 0.408 90 G N 1.033 109.268 108.800 -0.941 0.000 2.418 90 G HA2 -0.180 3.797 3.960 0.028 0.000 0.217 90 G HA3 -0.180 3.797 3.960 0.028 0.000 0.217 90 G C 1.709 176.229 174.900 -0.634 0.000 1.158 90 G CA 0.527 44.785 45.100 -1.403 0.000 0.771 90 G HN 0.301 nan 8.290 nan 0.000 0.545 91 I N 0.230 120.478 120.570 -0.536 0.000 2.179 91 I HA -0.171 4.017 4.170 0.028 0.000 0.242 91 I C 3.031 178.943 176.117 -0.341 0.000 1.088 91 I CA 1.046 62.101 61.300 -0.408 0.000 1.357 91 I CB -0.160 37.589 38.000 -0.419 0.000 1.051 91 I HN 0.097 nan 8.210 nan 0.000 0.409 92 R N 0.497 120.764 120.500 -0.388 0.000 2.115 92 R HA -0.127 4.230 4.340 0.028 0.000 0.230 92 R C 2.059 178.294 176.300 -0.109 0.000 1.111 92 R CA 1.036 56.978 56.100 -0.262 0.000 0.976 92 R CB -0.268 29.930 30.300 -0.172 0.000 0.870 92 R HN 0.486 nan 8.270 nan 0.000 0.445 93 E N 0.238 120.364 120.200 -0.124 0.000 2.106 93 E HA -0.194 4.173 4.350 0.028 0.000 0.192 93 E C 1.672 178.227 176.600 -0.075 0.000 0.984 93 E CA 0.929 57.295 56.400 -0.057 0.000 0.806 93 E CB -0.163 29.533 29.700 -0.006 0.000 0.750 93 E HN 0.239 nan 8.360 nan 0.000 0.458 94 F N 1.000 120.793 119.950 -0.263 0.000 2.069 94 F HA -0.254 4.289 4.527 0.027 0.000 0.298 94 F C 1.849 177.463 175.800 -0.310 0.000 1.113 94 F CA 1.541 59.340 58.000 -0.334 0.000 1.214 94 F CB -0.307 38.371 39.000 -0.537 0.000 0.978 94 F HN -0.110 nan 8.300 nan 0.000 0.474 95 F N 0.535 120.328 119.950 -0.263 0.000 2.186 95 F HA -0.029 4.515 4.527 0.029 0.000 0.299 95 F C 2.586 178.273 175.800 -0.188 0.000 1.090 95 F CA 1.146 58.971 58.000 -0.293 0.000 1.307 95 F CB -1.438 37.343 39.000 -0.366 0.000 1.019 95 F HN 0.095 nan 8.300 nan 0.000 0.489 96 A N 0.014 122.864 122.820 0.050 0.000 1.877 96 A HA -0.202 4.135 4.320 0.028 0.000 0.216 96 A C 2.136 179.696 177.584 -0.040 0.000 1.186 96 A CA 1.860 53.921 52.037 0.041 0.000 0.620 96 A CB -0.773 18.255 19.000 0.047 0.000 0.822 96 A HN 0.420 nan 8.150 nan 0.000 0.443 97 E N -0.607 119.524 120.200 -0.115 0.000 2.150 97 E HA -0.140 4.227 4.350 0.028 0.000 0.193 97 E C 1.562 178.059 176.600 -0.172 0.000 0.985 97 E CA 0.962 57.291 56.400 -0.118 0.000 0.814 97 E CB -0.051 29.583 29.700 -0.110 0.000 0.752 97 E HN 0.515 nan 8.360 nan 0.000 0.466 98 Q N 0.422 120.021 119.800 -0.336 0.000 2.365 98 Q HA 0.011 4.368 4.340 0.028 0.000 0.203 98 Q C -0.010 175.915 176.000 -0.126 0.000 0.929 98 Q CA 0.029 55.651 55.803 -0.302 0.000 0.948 98 Q CB 0.061 28.417 28.738 -0.637 0.000 1.043 98 Q HN 0.170 nan 8.270 nan 0.000 0.505 99 N N 0.325 118.988 118.700 -0.061 0.000 2.738 99 N HA -0.187 4.570 4.740 0.028 0.000 0.249 99 N C -1.504 174.045 175.510 0.066 0.000 1.047 99 N CA 0.351 53.411 53.050 0.017 0.000 0.707 99 N CB -1.268 37.227 38.487 0.013 0.000 0.937 99 N HN 0.245 nan 8.380 nan 0.000 0.545 100 L N 0.400 121.702 121.223 0.132 0.000 2.346 100 L HA 0.471 4.828 4.340 0.028 0.000 0.276 100 L C 0.532 177.566 176.870 0.273 0.000 1.006 100 L CA -0.820 54.151 54.840 0.219 0.000 0.817 100 L CB 1.843 44.113 42.059 0.352 0.000 1.272 100 L HN 0.031 nan 8.230 nan 0.000 0.421 101 S N 1.482 117.279 115.700 0.163 0.000 2.603 101 S HA 0.540 5.027 4.470 0.028 0.000 0.268 101 S C -0.974 173.662 174.600 0.060 0.000 1.317 101 S CA -0.242 58.004 58.200 0.076 0.000 1.012 101 S CB 0.797 63.994 63.200 -0.006 0.000 0.926 101 S HN 0.457 nan 8.310 nan 0.000 0.539 102 Y N -1.971 118.184 120.300 -0.243 0.000 2.609 102 Y HA 0.669 5.236 4.550 0.029 0.000 0.336 102 Y C -0.337 175.442 175.900 -0.201 0.000 1.129 102 Y CA -1.388 56.487 58.100 -0.375 0.000 1.040 102 Y CB 0.243 38.082 38.460 -1.035 0.000 1.310 102 Y HN 0.627 nan 8.280 nan 0.000 0.460 103 T N -1.131 113.384 114.554 -0.065 0.000 2.944 103 T HA 0.599 4.966 4.350 0.028 0.000 0.284 103 T C -0.818 173.882 174.700 -0.001 0.000 1.010 103 T CA -0.711 61.343 62.100 -0.077 0.000 1.025 103 T CB 2.210 71.037 68.868 -0.069 0.000 1.079 103 T HN 0.924 nan 8.240 nan 0.000 0.516 104 E N 0.527 120.669 120.200 -0.097 0.000 2.272 104 E HA 0.441 4.808 4.350 0.028 0.000 0.269 104 E C -1.612 174.825 176.600 -0.271 0.000 0.877 104 E CA -0.681 55.532 56.400 -0.313 0.000 0.755 104 E CB 1.655 31.187 29.700 -0.279 0.000 1.192 104 E HN 0.755 nan 8.360 nan 0.000 0.422 105 E N 3.930 123.930 120.200 -0.334 0.000 2.292 105 E HA 0.376 4.743 4.350 0.028 0.000 0.272 105 E C -2.556 173.918 176.600 -0.210 0.000 0.881 105 E CA -2.037 54.239 56.400 -0.207 0.000 0.754 105 E CB 2.068 31.676 29.700 -0.154 0.000 1.201 105 E HN 0.341 nan 8.360 nan 0.000 0.425 106 P HA 0.098 nan 4.420 nan 0.000 0.274 106 P C -0.606 176.658 177.300 -0.059 0.000 1.231 106 P CA -0.259 62.786 63.100 -0.092 0.000 0.790 106 P CB 0.838 32.507 31.700 -0.052 0.000 0.951 107 L N 2.128 123.336 121.223 -0.026 0.000 2.262 107 L HA 0.293 4.650 4.340 0.028 0.000 0.288 107 L C 1.613 178.496 176.870 0.022 0.000 1.035 107 L CA -0.554 54.297 54.840 0.020 0.000 0.820 107 L CB 1.184 43.284 42.059 0.068 0.000 1.204 107 L HN 0.421 nan 8.230 nan 0.000 0.424 108 A N 2.507 125.338 122.820 0.019 0.000 2.014 108 A HA -0.100 4.237 4.320 0.028 0.000 0.218 108 A C 1.703 179.299 177.584 0.020 0.000 1.163 108 A CA 1.049 53.094 52.037 0.014 0.000 0.652 108 A CB -0.099 18.906 19.000 0.009 0.000 0.808 108 A HN 0.801 nan 8.150 nan 0.000 0.449 109 E N -0.767 119.450 120.200 0.027 0.000 2.481 109 E HA 0.232 4.599 4.350 0.028 0.000 0.195 109 E C -0.276 176.342 176.600 0.030 0.000 1.047 109 E CA 0.378 56.792 56.400 0.025 0.000 0.867 109 E CB 0.162 29.874 29.700 0.021 0.000 0.858 109 E HN 0.629 nan 8.360 nan 0.000 0.513 110 I N 0.787 121.380 120.570 0.039 0.000 2.468 110 I HA 0.335 4.522 4.170 0.028 0.000 0.284 110 I C -0.620 175.523 176.117 0.044 0.000 1.038 110 I CA -1.280 60.047 61.300 0.045 0.000 1.083 110 I CB 1.798 39.834 38.000 0.060 0.000 1.223 110 I HN -0.120 nan 8.210 nan 0.000 0.443 111 A N 4.450 127.294 122.820 0.040 0.000 2.545 111 A HA 0.435 4.772 4.320 0.028 0.000 0.253 111 A C 1.379 178.989 177.584 0.043 0.000 1.074 111 A CA 1.038 53.097 52.037 0.036 0.000 0.760 111 A CB -0.472 18.549 19.000 0.035 0.000 1.005 111 A HN 1.364 nan 8.150 nan 0.000 0.506 112 G N 1.062 109.884 108.800 0.037 0.000 2.225 112 G HA2 0.108 4.085 3.960 0.028 0.000 0.254 112 G HA3 0.108 4.085 3.960 0.028 0.000 0.254 112 G C 0.653 175.581 174.900 0.048 0.000 0.988 112 G CA 0.607 45.732 45.100 0.042 0.000 0.625 112 G HN 2.150 nan 8.290 nan 0.000 0.527 113 A N -0.318 122.531 122.820 0.048 0.000 2.272 113 A HA 0.825 5.162 4.320 0.028 0.000 0.275 113 A C 0.353 177.945 177.584 0.013 0.000 1.096 113 A CA 0.547 52.619 52.037 0.058 0.000 0.822 113 A CB 0.677 19.726 19.000 0.081 0.000 1.088 113 A HN 0.529 nan 8.150 nan 0.000 0.495 114 K N -0.933 119.463 120.400 -0.006 0.000 2.508 114 K HA 0.609 4.947 4.320 0.028 0.000 0.260 114 K C -1.811 174.648 176.600 -0.235 0.000 0.949 114 K CA -0.657 55.521 56.287 -0.181 0.000 0.834 114 K CB 2.499 34.811 32.500 -0.313 0.000 1.365 114 K HN 0.472 nan 8.250 nan 0.000 0.437 115 V N 2.812 122.470 119.914 -0.427 0.000 2.656 115 V HA 0.605 4.742 4.120 0.028 0.000 0.307 115 V C -1.852 173.924 176.094 -0.530 0.000 1.051 115 V CA -0.592 61.430 62.300 -0.464 0.000 0.893 115 V CB 0.946 32.392 31.823 -0.629 0.000 0.999 115 V HN 0.602 nan 8.190 nan 0.000 0.426 116 F N 5.823 125.700 119.950 -0.121 0.000 2.427 116 F HA 0.637 5.181 4.527 0.028 0.000 0.348 116 F C 0.377 176.183 175.800 0.010 0.000 1.125 116 F CA -0.519 57.473 58.000 -0.014 0.000 0.989 116 F CB 1.777 40.813 39.000 0.061 0.000 1.165 116 F HN 0.262 nan 8.300 nan 0.000 0.442 117 K N 1.917 122.379 120.400 0.104 0.000 2.378 117 K HA 0.471 4.808 4.320 0.028 0.000 0.252 117 K C -0.361 176.288 176.600 0.082 0.000 0.931 117 K CA -0.910 55.447 56.287 0.118 0.000 0.794 117 K CB 2.183 34.712 32.500 0.048 0.000 1.181 117 K HN 0.679 nan 8.250 nan 0.000 0.425 118 S N 0.768 116.608 115.700 0.232 0.000 2.569 118 S HA -0.024 4.463 4.470 0.028 0.000 0.274 118 S C 0.954 175.623 174.600 0.114 0.000 1.353 118 S CA -0.288 58.041 58.200 0.214 0.000 1.023 118 S CB 0.990 64.408 63.200 0.364 0.000 0.876 118 S HN 0.556 nan 8.310 nan 0.000 0.540 119 S N 1.478 117.229 115.700 0.086 0.000 2.419 119 S HA -0.049 4.438 4.470 0.028 0.000 0.233 119 S C 1.431 176.062 174.600 0.052 0.000 1.016 119 S CA 1.189 59.416 58.200 0.044 0.000 0.974 119 S CB -0.357 62.858 63.200 0.026 0.000 0.786 119 S HN 0.755 nan 8.310 nan 0.000 0.492 120 S N -0.296 115.449 115.700 0.075 0.000 2.568 120 S HA 0.449 4.936 4.470 0.028 0.000 0.232 120 S C 1.271 175.920 174.600 0.081 0.000 0.975 120 S CA 0.277 58.517 58.200 0.067 0.000 0.949 120 S CB 0.695 63.934 63.200 0.064 0.000 0.829 120 S HN 0.677 nan 8.310 nan 0.000 0.479 121 G N 1.434 110.294 108.800 0.100 0.000 2.159 121 G HA2 -0.311 3.666 3.960 0.028 0.000 0.256 121 G HA3 -0.311 3.666 3.960 0.028 0.000 0.256 121 G C 0.981 175.963 174.900 0.136 0.000 0.977 121 G CA 0.565 45.730 45.100 0.110 0.000 0.652 121 G HN 0.475 nan 8.290 nan 0.000 0.531 122 S N -0.475 115.316 115.700 0.151 0.000 2.399 122 S HA 0.137 4.624 4.470 0.028 0.000 0.231 122 S C 1.060 175.773 174.600 0.188 0.000 1.022 122 S CA 1.176 59.477 58.200 0.167 0.000 0.983 122 S CB 0.013 63.315 63.200 0.171 0.000 0.803 122 S HN 0.599 nan 8.310 nan 0.000 0.480 123 I N 0.939 121.637 120.570 0.214 0.000 2.447 123 I HA 0.300 4.487 4.170 0.028 0.000 0.287 123 I C -1.011 175.243 176.117 0.229 0.000 1.023 123 I CA -0.242 61.174 61.300 0.194 0.000 1.083 123 I CB 2.187 40.306 38.000 0.199 0.000 1.245 123 I HN -0.134 nan 8.210 nan 0.000 0.434 124 S N 7.337 123.143 115.700 0.175 0.000 2.596 124 S HA 0.609 5.096 4.470 0.028 0.000 0.318 124 S C -0.488 174.183 174.600 0.119 0.000 1.097 124 S CA -0.587 57.699 58.200 0.142 0.000 1.080 124 S CB 1.203 64.497 63.200 0.156 0.000 0.991 124 S HN 0.369 nan 8.310 nan 0.000 0.471 125 L N 3.817 125.089 121.223 0.081 0.000 2.294 125 L HA 0.483 4.840 4.340 0.028 0.000 0.283 125 L C -1.226 175.682 176.870 0.062 0.000 1.015 125 L CA -0.791 54.094 54.840 0.076 0.000 0.831 125 L CB 0.578 42.630 42.059 -0.012 0.000 1.217 125 L HN 0.608 nan 8.230 nan 0.000 0.420 126 Y N 1.766 122.133 120.300 0.111 0.000 2.336 126 Y HA 0.118 4.685 4.550 0.028 0.000 0.335 126 Y C 0.549 176.509 175.900 0.101 0.000 1.046 126 Y CA -0.131 58.032 58.100 0.106 0.000 1.198 126 Y CB 1.284 39.792 38.460 0.080 0.000 1.182 126 Y HN 0.519 nan 8.280 nan 0.000 0.502 127 C N 6.482 125.920 119.300 0.230 0.000 2.135 127 C HA 0.741 5.219 4.460 0.028 0.000 0.345 127 C C -0.049 175.032 174.990 0.153 0.000 1.067 127 C CA -0.697 58.436 59.018 0.192 0.000 1.517 127 C CB -2.792 25.126 27.740 0.295 0.000 1.923 127 C HN 0.949 nan 8.230 nan 0.000 0.466 128 C N 2.711 122.087 119.300 0.126 0.000 3.216 128 C HA 0.666 5.143 4.460 0.028 0.000 0.346 128 C C -0.226 174.810 174.990 0.076 0.000 1.384 128 C CA -0.616 58.466 59.018 0.107 0.000 1.208 128 C CB 0.692 28.503 27.740 0.118 0.000 1.483 128 C HN 0.658 nan 8.230 nan 0.000 0.453 129 S N -0.165 115.583 115.700 0.080 0.000 2.565 129 S HA 0.344 4.831 4.470 0.028 0.000 0.276 129 S C 0.934 175.527 174.600 -0.011 0.000 1.326 129 S CA -0.105 58.133 58.200 0.063 0.000 1.045 129 S CB 0.262 63.559 63.200 0.162 0.000 0.918 129 S HN 0.976 nan 8.310 nan 0.000 0.505 130 I N 4.090 124.571 120.570 -0.149 0.000 2.423 130 I HA -0.143 4.044 4.170 0.028 0.000 0.254 130 I C 0.737 176.684 176.117 -0.282 0.000 1.151 130 I CA 1.496 62.649 61.300 -0.244 0.000 1.421 130 I CB -0.092 37.703 38.000 -0.341 0.000 1.079 130 I HN 0.758 nan 8.210 nan 0.000 0.431 131 F N 0.377 120.363 119.950 0.060 0.000 2.604 131 F HA -0.105 4.439 4.527 0.029 0.000 0.298 131 F C 1.918 177.729 175.800 0.018 0.000 1.131 131 F CA 0.645 58.669 58.000 0.041 0.000 1.457 131 F CB -0.419 38.610 39.000 0.050 0.000 1.095 131 F HN 0.135 nan 8.300 nan 0.000 0.574 132 D N -0.642 119.836 120.400 0.130 0.000 2.392 132 D HA 0.022 4.679 4.640 0.028 0.000 0.206 132 D C 2.218 178.528 176.300 0.017 0.000 1.046 132 D CA 0.189 54.236 54.000 0.078 0.000 0.865 132 D CB -0.074 40.776 40.800 0.084 0.000 0.969 132 D HN 0.186 nan 8.370 nan 0.000 0.509 133 L N 1.689 122.897 121.223 -0.024 0.000 2.081 133 L HA -0.097 4.260 4.340 0.028 0.000 0.212 133 L C -0.967 175.825 176.870 -0.129 0.000 1.080 133 L CA 1.945 56.727 54.840 -0.097 0.000 0.754 133 L CB -1.130 40.846 42.059 -0.139 0.000 0.893 133 L HN -0.067 nan 8.230 nan 0.000 0.433 134 P HA -0.194 nan 4.420 nan 0.000 0.217 134 P C 1.116 178.371 177.300 -0.076 0.000 1.148 134 P CA 1.506 64.544 63.100 -0.102 0.000 0.828 134 P CB -0.133 31.528 31.700 -0.066 0.000 0.783 135 R N -0.948 119.525 120.500 -0.046 0.000 2.280 135 R HA 0.118 4.475 4.340 0.028 0.000 0.207 135 R C 1.852 178.136 176.300 -0.027 0.000 1.043 135 R CA 0.941 57.025 56.100 -0.027 0.000 1.006 135 R CB -0.518 29.780 30.300 -0.003 0.000 0.885 135 R HN 0.160 nan 8.270 nan 0.000 0.467 136 A N 1.348 124.135 122.820 -0.054 0.000 2.208 136 A HA -0.018 4.319 4.320 0.028 0.000 0.209 136 A C -0.068 177.485 177.584 -0.052 0.000 1.161 136 A CA -0.010 52.005 52.037 -0.037 0.000 0.782 136 A CB -0.351 18.595 19.000 -0.090 0.000 0.816 136 A HN 0.503 nan 8.150 nan 0.000 0.477 137 N N -0.850 117.802 118.700 -0.081 0.000 2.648 137 N HA -0.180 4.577 4.740 0.028 0.000 0.265 137 N C 0.328 175.790 175.510 -0.080 0.000 1.100 137 N CA 0.752 53.760 53.050 -0.070 0.000 0.715 137 N CB -1.440 37.027 38.487 -0.033 0.000 0.881 137 N HN 0.798 nan 8.380 nan 0.000 0.548 138 I N -3.081 117.406 120.570 -0.138 0.000 3.928 138 I HA 0.385 4.572 4.170 0.028 0.000 0.335 138 I C 1.274 177.310 176.117 -0.134 0.000 1.325 138 I CA 0.147 61.376 61.300 -0.119 0.000 1.107 138 I CB -0.009 37.861 38.000 -0.216 0.000 1.014 138 I HN 0.433 nan 8.210 nan 0.000 0.400 139 G N 2.113 110.814 108.800 -0.165 0.000 2.645 139 G HA2 -0.235 3.742 3.960 0.028 0.000 0.239 139 G HA3 -0.235 3.742 3.960 0.028 0.000 0.239 139 G C -0.541 174.149 174.900 -0.350 0.000 1.331 139 G CA -0.099 44.851 45.100 -0.250 0.000 0.890 139 G HN 0.511 nan 8.290 nan 0.000 0.572 140 K N -1.188 118.919 120.400 -0.489 0.000 2.400 140 K HA 0.741 5.078 4.320 0.028 0.000 0.246 140 K C -1.226 174.935 176.600 -0.731 0.000 0.995 140 K CA -0.668 55.377 56.287 -0.404 0.000 0.840 140 K CB 1.615 34.005 32.500 -0.184 0.000 1.293 140 K HN 0.310 nan 8.250 nan 0.000 0.445 141 F N 0.318 120.203 119.950 -0.107 0.000 2.551 141 F HA 0.237 4.779 4.527 0.026 0.000 0.316 141 F C 0.941 176.726 175.800 -0.025 0.000 1.089 141 F CA -0.671 57.294 58.000 -0.058 0.000 0.915 141 F CB 1.734 40.699 39.000 -0.059 0.000 1.186 141 F HN 0.534 nan 8.300 nan 0.000 0.456 142 D N 0.840 121.324 120.400 0.140 0.000 2.234 142 D HA 0.017 4.674 4.640 0.028 0.000 0.205 142 D C 0.499 176.850 176.300 0.085 0.000 0.962 142 D CA 1.091 55.147 54.000 0.093 0.000 0.855 142 D CB 0.416 41.232 40.800 0.028 0.000 0.951 142 D HN 0.209 nan 8.370 nan 0.000 0.500 143 R N 0.206 120.757 120.500 0.084 0.000 2.651 143 R HA 0.558 4.915 4.340 0.028 0.000 0.278 143 R C -0.656 175.718 176.300 0.124 0.000 1.010 143 R CA -0.545 55.564 56.100 0.015 0.000 0.896 143 R CB 2.210 32.355 30.300 -0.259 0.000 1.211 143 R HN -0.074 nan 8.270 nan 0.000 0.456 144 I N 1.627 122.335 120.570 0.231 0.000 2.498 144 I HA 0.364 4.551 4.170 0.028 0.000 0.290 144 I C -0.555 175.706 176.117 0.240 0.000 1.032 144 I CA -0.733 60.628 61.300 0.102 0.000 1.073 144 I CB 2.605 40.520 38.000 -0.141 0.000 1.251 144 I HN 0.426 nan 8.210 nan 0.000 0.426 145 W N 7.517 128.628 121.300 -0.315 0.000 2.329 145 W HA 0.370 5.045 4.660 0.025 0.000 0.312 145 W C -1.489 174.748 176.519 -0.469 0.000 1.054 145 W CA -0.348 56.709 57.345 -0.480 0.000 1.245 145 W CB 1.478 30.395 29.460 -0.906 0.000 1.255 145 W HN 0.477 nan 8.180 nan 0.000 0.436 146 D N 6.803 126.637 120.400 -0.942 0.000 2.454 146 D HA 0.256 4.913 4.640 0.028 0.000 0.247 146 D C -1.137 174.558 176.300 -1.008 0.000 1.129 146 D CA -0.153 53.413 54.000 -0.722 0.000 0.877 146 D CB 0.961 41.671 40.800 -0.150 0.000 1.082 146 D HN 0.366 nan 8.370 nan 0.000 0.537 147 R N 2.156 122.087 120.500 -0.949 0.000 2.604 147 R HA 0.478 4.836 4.340 0.028 0.000 0.281 147 R C 0.372 176.508 176.300 -0.273 0.000 1.020 147 R CA -0.032 55.683 56.100 -0.642 0.000 0.899 147 R CB 1.381 31.239 30.300 -0.736 0.000 1.205 147 R HN 0.539 nan 8.270 nan 0.000 0.450 148 G N 2.322 111.047 108.800 -0.126 0.000 2.321 148 G HA2 -0.328 3.649 3.960 0.028 0.000 0.287 148 G HA3 -0.328 3.649 3.960 0.028 0.000 0.287 148 G C 0.246 175.041 174.900 -0.175 0.000 1.018 148 G CA 1.021 46.080 45.100 -0.067 0.000 0.855 148 G HN 0.874 nan 8.290 nan 0.000 0.507 149 A N -1.244 121.455 122.820 -0.201 0.000 1.976 149 A HA 0.652 4.989 4.320 0.028 0.000 0.199 149 A C 1.980 179.377 177.584 -0.313 0.000 2.152 149 A CA 1.148 53.036 52.037 -0.248 0.000 1.086 149 A CB -0.461 18.410 19.000 -0.215 0.000 1.181 149 A HN 1.161 nan 8.150 nan 0.000 0.642 150 L N 1.282 122.344 121.223 -0.268 0.000 2.081 150 L HA -0.149 4.208 4.340 0.028 0.000 0.212 150 L C 2.253 179.027 176.870 -0.160 0.000 1.080 150 L CA 2.852 57.486 54.840 -0.343 0.000 0.754 150 L CB -0.468 41.559 42.059 -0.053 0.000 0.893 150 L HN 0.515 nan 8.230 nan 0.000 0.433 151 V N -3.347 116.554 119.914 -0.021 0.000 3.380 151 V HA 0.153 4.290 4.120 0.028 0.000 0.268 151 V C 2.156 178.431 176.094 0.301 0.000 1.168 151 V CA 1.050 63.454 62.300 0.173 0.000 1.156 151 V CB -1.325 30.607 31.823 0.181 0.000 0.785 151 V HN 0.404 nan 8.190 nan 0.000 0.487 152 A N 0.185 123.099 122.820 0.156 0.000 2.044 152 A HA 0.373 4.710 4.320 0.028 0.000 0.213 152 A C 1.138 178.969 177.584 0.412 0.000 1.169 152 A CA 0.101 52.300 52.037 0.272 0.000 0.724 152 A CB -0.225 18.727 19.000 -0.080 0.000 0.840 152 A HN 0.434 nan 8.150 nan 0.000 0.463 153 I N 2.266 122.926 120.570 0.150 0.000 2.710 153 I HA -0.043 4.144 4.170 0.028 0.000 0.286 153 I C -0.389 175.806 176.117 0.129 0.000 1.181 153 I CA -0.079 61.292 61.300 0.118 0.000 1.430 153 I CB -0.445 37.465 38.000 -0.150 0.000 1.367 153 I HN 0.256 nan 8.210 nan 0.000 0.577 154 N N 8.749 127.488 118.700 0.065 0.000 2.412 154 N HA 0.012 4.769 4.740 0.028 0.000 0.254 154 N C -1.568 173.639 175.510 -0.505 0.000 1.232 154 N CA -1.060 51.798 53.050 -0.319 0.000 0.880 154 N CB 0.218 38.630 38.487 -0.126 0.000 1.076 154 N HN 0.320 nan 8.380 nan 0.000 0.458 155 P HA -0.124 nan 4.420 nan 0.000 0.216 155 P C 1.200 178.077 177.300 -0.705 0.000 1.150 155 P CA 1.368 63.858 63.100 -1.018 0.000 0.843 155 P CB 0.126 31.381 31.700 -0.741 0.000 0.787 156 G N -0.859 107.696 108.800 -0.408 0.000 2.509 156 G HA2 -0.179 3.798 3.960 0.028 0.000 0.218 156 G HA3 -0.179 3.798 3.960 0.028 0.000 0.218 156 G C 0.899 175.686 174.900 -0.188 0.000 1.124 156 G CA 0.566 45.512 45.100 -0.257 0.000 0.776 156 G HN 0.213 nan 8.290 nan 0.000 0.547 157 D N -0.779 119.526 120.400 -0.158 0.000 2.340 157 D HA 0.112 4.769 4.640 0.028 0.000 0.217 157 D C 1.517 177.921 176.300 0.174 0.000 1.081 157 D CA -0.107 53.863 54.000 -0.051 0.000 0.842 157 D CB -0.117 40.657 40.800 -0.044 0.000 0.934 157 D HN 0.471 nan 8.370 nan 0.000 0.511 158 H N 0.554 119.619 119.070 -0.008 0.000 2.353 158 H HA -0.099 4.475 4.556 0.030 0.000 0.300 158 H C 1.181 176.541 175.328 0.053 0.000 1.090 158 H CA 0.851 56.921 56.048 0.037 0.000 1.327 158 H CB 0.552 30.284 29.762 -0.050 0.000 1.383 158 H HN 0.046 nan 8.280 nan 0.000 0.508 159 D N 0.460 120.934 120.400 0.123 0.000 2.097 159 D HA -0.111 4.546 4.640 0.028 0.000 0.195 159 D C 2.214 178.554 176.300 0.067 0.000 0.989 159 D CA 0.902 54.921 54.000 0.032 0.000 0.827 159 D CB -0.238 40.556 40.800 -0.010 0.000 0.966 159 D HN 0.283 nan 8.370 nan 0.000 0.456 160 R N -0.643 119.924 120.500 0.112 0.000 2.081 160 R HA -0.159 4.198 4.340 0.028 0.000 0.235 160 R C 2.319 178.810 176.300 0.317 0.000 1.131 160 R CA 0.923 57.125 56.100 0.170 0.000 0.960 160 R CB -0.423 29.934 30.300 0.096 0.000 0.856 160 R HN 0.256 nan 8.270 nan 0.000 0.436 161 Y N 1.068 121.562 120.300 0.323 0.000 2.097 161 Y HA -0.256 4.310 4.550 0.027 0.000 0.282 161 Y C 2.244 178.209 175.900 0.108 0.000 1.152 161 Y CA 1.492 59.736 58.100 0.239 0.000 1.136 161 Y CB -0.509 38.081 38.460 0.217 0.000 0.975 161 Y HN 0.059 nan 8.280 nan 0.000 0.498 162 A N 0.129 122.991 122.820 0.070 0.000 1.902 162 A HA -0.205 4.132 4.320 0.028 0.000 0.217 162 A C 1.827 179.372 177.584 -0.065 0.000 1.181 162 A CA 2.096 54.085 52.037 -0.079 0.000 0.623 162 A CB -0.900 17.846 19.000 -0.422 0.000 0.818 162 A HN 0.567 nan 8.150 nan 0.000 0.443 163 D N -0.096 120.273 120.400 -0.052 0.000 2.178 163 D HA -0.080 4.577 4.640 0.028 0.000 0.202 163 D C 1.726 177.977 176.300 -0.082 0.000 0.974 163 D CA 0.916 54.886 54.000 -0.050 0.000 0.841 163 D CB -0.313 40.471 40.800 -0.026 0.000 0.953 163 D HN 0.539 nan 8.370 nan 0.000 0.478 164 I N 0.550 121.060 120.570 -0.100 0.000 2.202 164 I HA -0.208 3.979 4.170 0.028 0.000 0.242 164 I C 2.065 178.026 176.117 -0.260 0.000 1.091 164 I CA 0.528 61.730 61.300 -0.164 0.000 1.368 164 I CB -0.064 37.842 38.000 -0.157 0.000 1.058 164 I HN -0.010 nan 8.210 nan 0.000 0.410 165 I N 0.772 121.132 120.570 -0.350 0.000 2.163 165 I HA -0.287 3.900 4.170 0.028 0.000 0.243 165 I C 2.562 178.478 176.117 -0.336 0.000 1.085 165 I CA 1.869 62.927 61.300 -0.403 0.000 1.347 165 I CB -1.072 36.637 38.000 -0.484 0.000 1.044 165 I HN 0.259 nan 8.210 nan 0.000 0.408 166 L N 0.752 121.862 121.223 -0.189 0.000 2.079 166 L HA -0.215 4.142 4.340 0.028 0.000 0.210 166 L C 2.628 179.384 176.870 -0.190 0.000 1.081 166 L CA 1.703 56.435 54.840 -0.179 0.000 0.752 166 L CB -0.707 41.322 42.059 -0.051 0.000 0.896 166 L HN 0.342 nan 8.230 nan 0.000 0.433 167 S N -0.562 115.040 115.700 -0.164 0.000 2.515 167 S HA -0.043 4.445 4.470 0.028 0.000 0.231 167 S C 1.633 176.138 174.600 -0.158 0.000 0.987 167 S CA 0.570 58.687 58.200 -0.139 0.000 0.936 167 S CB -0.303 62.826 63.200 -0.119 0.000 0.766 167 S HN 0.439 nan 8.310 nan 0.000 0.528 168 L N 0.486 121.584 121.223 -0.208 0.000 2.607 168 L HA 0.432 4.789 4.340 0.028 0.000 0.228 168 L C 0.049 176.862 176.870 -0.094 0.000 1.123 168 L CA -0.067 54.675 54.840 -0.164 0.000 0.890 168 L CB 0.055 41.930 42.059 -0.307 0.000 1.103 168 L HN 0.252 nan 8.230 nan 0.000 0.468 169 L N 0.590 121.694 121.223 -0.199 0.000 2.292 169 L HA 0.325 4.682 4.340 0.028 0.000 0.284 169 L C 0.561 177.373 176.870 -0.096 0.000 1.065 169 L CA -0.408 54.293 54.840 -0.233 0.000 0.806 169 L CB 1.149 42.831 42.059 -0.628 0.000 1.175 169 L HN 0.148 nan 8.230 nan 0.000 0.431 170 R N 1.691 122.192 120.500 0.002 0.000 2.822 170 R HA 0.074 4.431 4.340 0.028 0.000 0.277 170 R C 0.716 177.110 176.300 0.157 0.000 1.102 170 R CA -0.694 55.434 56.100 0.048 0.000 1.207 170 R CB 0.453 30.781 30.300 0.047 0.000 1.139 170 R HN 0.342 nan 8.270 nan 0.000 0.557 171 K N 1.022 121.495 120.400 0.122 0.000 2.148 171 K HA -0.055 4.282 4.320 0.028 0.000 0.204 171 K C 0.010 176.726 176.600 0.193 0.000 1.050 171 K CA 1.459 57.836 56.287 0.149 0.000 0.942 171 K CB 0.106 32.650 32.500 0.073 0.000 0.724 171 K HN 0.458 nan 8.250 nan 0.000 0.446 172 E N -0.299 119.985 120.200 0.140 0.000 2.179 172 E HA 0.445 4.812 4.350 0.028 0.000 0.275 172 E C -0.767 175.916 176.600 0.139 0.000 0.945 172 E CA -0.768 55.657 56.400 0.042 0.000 0.792 172 E CB 1.285 30.979 29.700 -0.010 0.000 1.125 172 E HN 0.017 nan 8.360 nan 0.000 0.397 173 F N -1.080 118.876 119.950 0.011 0.000 2.773 173 F HA 0.428 4.976 4.527 0.035 0.000 0.314 173 F C -1.564 174.257 175.800 0.034 0.000 1.160 173 F CA -1.114 56.892 58.000 0.011 0.000 0.920 173 F CB 1.281 40.296 39.000 0.025 0.000 1.323 173 F HN 0.157 nan 8.300 nan 0.000 0.457 174 Q N 1.348 121.281 119.800 0.221 0.000 2.304 174 Q HA 0.355 4.712 4.340 0.028 0.000 0.270 174 Q C -2.284 174.064 176.000 0.579 0.000 1.035 174 Q CA -0.902 55.072 55.803 0.284 0.000 0.781 174 Q CB 3.250 32.064 28.738 0.127 0.000 1.261 174 Q HN 0.740 nan 8.270 nan 0.000 0.444 175 Y N 3.403 123.971 120.300 0.446 0.000 2.349 175 Y HA 0.411 4.978 4.550 0.028 0.000 0.324 175 Y C -1.975 174.030 175.900 0.175 0.000 1.005 175 Y CA -1.046 57.223 58.100 0.281 0.000 1.240 175 Y CB 0.658 39.188 38.460 0.117 0.000 1.117 175 Y HN 0.597 nan 8.280 nan 0.000 0.463 176 L N 7.142 128.496 121.223 0.219 0.000 2.275 176 L HA 0.674 5.031 4.340 0.028 0.000 0.288 176 L C -0.664 176.010 176.870 -0.326 0.000 1.046 176 L CA -1.052 53.741 54.840 -0.079 0.000 0.805 176 L CB 1.586 43.601 42.059 -0.072 0.000 1.193 176 L HN 0.497 nan 8.230 nan 0.000 0.426 177 V N 3.628 123.282 119.914 -0.434 0.000 2.686 177 V HA 0.784 4.921 4.120 0.028 0.000 0.306 177 V C -0.571 175.341 176.094 -0.303 0.000 1.065 177 V CA -0.319 61.689 62.300 -0.487 0.000 0.894 177 V CB 1.934 33.397 31.823 -0.601 0.000 1.004 177 V HN 0.786 nan 8.190 nan 0.000 0.424 178 A N 6.621 129.210 122.820 -0.385 0.000 2.271 178 A HA 0.849 5.186 4.320 0.028 0.000 0.317 178 A C -0.387 177.165 177.584 -0.054 0.000 1.245 178 A CA -0.053 51.873 52.037 -0.186 0.000 0.857 178 A CB 1.191 20.027 19.000 -0.274 0.000 1.175 178 A HN 1.849 nan 8.150 nan 0.000 0.512 179 V N 0.695 120.659 119.914 0.084 0.000 3.113 179 V HA 0.852 4.989 4.120 0.028 0.000 0.316 179 V C -0.637 175.592 176.094 0.224 0.000 1.125 179 V CA -1.078 61.305 62.300 0.139 0.000 1.026 179 V CB 1.641 33.543 31.823 0.131 0.000 1.080 179 V HN 0.682 nan 8.190 nan 0.000 0.444 180 L N 2.020 123.416 121.223 0.290 0.000 2.381 180 L HA 0.643 5.000 4.340 0.028 0.000 0.274 180 L C -0.054 177.120 176.870 0.507 0.000 0.988 180 L CA -0.368 54.698 54.840 0.378 0.000 0.824 180 L CB 2.003 44.299 42.059 0.394 0.000 1.263 180 L HN 0.882 nan 8.230 nan 0.000 0.410 181 S N 3.196 119.194 115.700 0.497 0.000 2.429 181 S HA 0.716 5.203 4.470 0.028 0.000 0.302 181 S C -0.939 173.959 174.600 0.496 0.000 1.115 181 S CA -0.282 58.260 58.200 0.570 0.000 1.095 181 S CB 0.342 63.900 63.200 0.596 0.000 0.987 181 S HN 0.483 nan 8.310 nan 0.000 0.474 182 Y N 1.124 121.497 120.300 0.122 0.000 2.725 182 Y HA 0.578 5.144 4.550 0.028 0.000 0.333 182 Y C -1.139 174.471 175.900 -0.483 0.000 1.242 182 Y CA -1.419 56.507 58.100 -0.289 0.000 1.059 182 Y CB 0.365 38.679 38.460 -0.243 0.000 1.306 182 Y HN 0.436 nan 8.280 nan 0.000 0.454 183 D N 3.335 123.439 120.400 -0.494 0.000 2.352 183 D HA 0.264 4.921 4.640 0.028 0.000 0.245 183 D C -1.778 174.395 176.300 -0.211 0.000 1.224 183 D CA -2.652 51.151 54.000 -0.329 0.000 0.879 183 D CB 1.353 42.032 40.800 -0.203 0.000 1.057 183 D HN 0.429 nan 8.370 nan 0.000 0.491 184 P HA -0.072 nan 4.420 nan 0.000 0.241 184 P C 1.005 178.303 177.300 -0.004 0.000 1.191 184 P CA 0.618 63.618 63.100 -0.166 0.000 0.771 184 P CB -0.030 31.571 31.700 -0.166 0.000 0.929 185 T N -3.733 110.807 114.554 -0.024 0.000 3.085 185 T HA 0.059 4.426 4.350 0.028 0.000 0.263 185 T C 1.697 176.407 174.700 0.017 0.000 1.127 185 T CA 0.620 62.721 62.100 0.001 0.000 1.103 185 T CB -0.427 68.440 68.868 -0.002 0.000 0.921 185 T HN -0.003 nan 8.240 nan 0.000 0.510 186 K N 0.138 120.564 120.400 0.044 0.000 2.323 186 K HA 0.108 4.445 4.320 0.028 0.000 0.197 186 K C 0.482 177.133 176.600 0.085 0.000 1.043 186 K CA 0.308 56.627 56.287 0.053 0.000 0.997 186 K CB 0.163 32.689 32.500 0.043 0.000 0.807 186 K HN 0.625 nan 8.250 nan 0.000 0.497 187 H N -1.675 117.392 119.070 -0.005 0.000 2.974 187 H HA 0.292 4.865 4.556 0.028 0.000 0.366 187 H C -0.070 175.217 175.328 -0.068 0.000 1.155 187 H CA 0.105 56.066 56.048 -0.143 0.000 1.186 187 H CB 2.280 31.826 29.762 -0.360 0.000 1.799 187 H HN -0.079 nan 8.280 nan 0.000 0.541 188 A N 3.210 125.547 122.820 -0.804 0.000 1.832 188 A HA 0.348 4.685 4.320 0.028 0.000 0.214 188 A C 1.108 178.279 177.584 -0.688 0.000 1.200 188 A CA 1.334 53.014 52.037 -0.594 0.000 0.610 188 A CB -0.895 17.808 19.000 -0.494 0.000 0.842 188 A HN 1.415 nan 8.150 nan 0.000 0.444 189 G N -1.946 106.100 108.800 -1.257 0.000 2.674 189 G HA2 0.129 4.106 3.960 0.028 0.000 0.686 189 G HA3 0.129 4.106 3.960 0.028 0.000 0.686 189 G C -3.220 171.061 174.900 -1.032 0.000 1.195 189 G CA -0.388 44.189 45.100 -0.871 0.000 0.776 189 G HN 0.455 nan 8.290 nan 0.000 0.654 190 P HA 0.329 nan 4.420 nan 0.000 0.274 190 P C -2.537 174.703 177.300 -0.100 0.000 1.231 190 P CA -1.182 61.528 63.100 -0.651 0.000 0.790 190 P CB 0.675 32.326 31.700 -0.081 0.000 0.951 191 P HA 0.213 nan 4.420 nan 0.000 0.281 191 P C -0.436 176.978 177.300 0.191 0.000 1.252 191 P CA -0.091 63.096 63.100 0.144 0.000 0.778 191 P CB 0.218 32.087 31.700 0.281 0.000 0.895 192 F N 2.037 122.184 119.950 0.327 0.000 2.490 192 F HA 0.105 4.649 4.527 0.028 0.000 0.336 192 F C 1.199 177.227 175.800 0.379 0.000 1.178 192 F CA 0.112 58.307 58.000 0.325 0.000 1.301 192 F CB -0.094 39.032 39.000 0.210 0.000 1.175 192 F HN 0.317 nan 8.300 nan 0.000 0.593 193 Y N 1.823 122.298 120.300 0.290 0.000 2.393 193 Y HA 0.476 5.043 4.550 0.028 0.000 0.338 193 Y C -0.786 175.183 175.900 0.116 0.000 1.029 193 Y CA -1.098 57.002 58.100 0.001 0.000 1.239 193 Y CB 0.344 38.565 38.460 -0.398 0.000 1.170 193 Y HN 0.226 nan 8.280 nan 0.000 0.515 194 V N 9.914 129.684 119.914 -0.241 0.000 2.327 194 V HA 0.322 4.459 4.120 0.028 0.000 0.272 194 V C -2.206 173.663 176.094 -0.375 0.000 1.019 194 V CA -1.628 60.516 62.300 -0.260 0.000 0.814 194 V CB 0.826 32.608 31.823 -0.068 0.000 1.040 194 V HN 0.707 nan 8.190 nan 0.000 0.440 195 P HA 0.242 nan 4.420 nan 0.000 0.276 195 P C 1.091 178.290 177.300 -0.168 0.000 1.252 195 P CA -0.142 62.764 63.100 -0.323 0.000 0.802 195 P CB 1.321 32.825 31.700 -0.327 0.000 1.035 196 S N 0.909 116.568 115.700 -0.068 0.000 2.389 196 S HA -0.254 4.233 4.470 0.028 0.000 0.231 196 S C 1.974 176.499 174.600 -0.124 0.000 1.052 196 S CA 2.030 60.156 58.200 -0.123 0.000 1.053 196 S CB -1.044 62.187 63.200 0.052 0.000 0.886 196 S HN 0.630 nan 8.310 nan 0.000 0.456 197 A N 0.480 123.260 122.820 -0.067 0.000 1.972 197 A HA -0.132 4.205 4.320 0.028 0.000 0.219 197 A C 1.974 179.514 177.584 -0.074 0.000 1.169 197 A CA 2.047 54.053 52.037 -0.053 0.000 0.635 197 A CB -0.601 18.384 19.000 -0.025 0.000 0.810 197 A HN 0.549 nan 8.150 nan 0.000 0.446 198 E N -0.218 119.921 120.200 -0.102 0.000 2.072 198 E HA -0.074 4.293 4.350 0.028 0.000 0.190 198 E C 1.683 178.215 176.600 -0.113 0.000 0.982 198 E CA 0.819 57.162 56.400 -0.094 0.000 0.803 198 E CB -0.394 29.252 29.700 -0.090 0.000 0.755 198 E HN 0.395 nan 8.360 nan 0.000 0.453 199 L N 1.225 122.369 121.223 -0.131 0.000 2.043 199 L HA -0.191 4.166 4.340 0.028 0.000 0.212 199 L C 2.499 179.364 176.870 -0.008 0.000 1.075 199 L CA 1.969 56.767 54.840 -0.070 0.000 0.752 199 L CB -0.601 41.288 42.059 -0.283 0.000 0.891 199 L HN 0.142 nan 8.230 nan 0.000 0.432 200 K N -0.373 119.986 120.400 -0.067 0.000 2.103 200 K HA -0.192 4.145 4.320 0.028 0.000 0.204 200 K C 2.396 178.979 176.600 -0.028 0.000 1.052 200 K CA 1.072 57.346 56.287 -0.022 0.000 0.945 200 K CB -0.042 32.443 32.500 -0.026 0.000 0.722 200 K HN 0.153 nan 8.250 nan 0.000 0.443 201 R N 0.714 121.177 120.500 -0.061 0.000 2.091 201 R HA -0.105 4.252 4.340 0.028 0.000 0.238 201 R C 2.288 178.506 176.300 -0.136 0.000 1.136 201 R CA 1.385 57.439 56.100 -0.076 0.000 0.959 201 R CB -0.178 30.081 30.300 -0.069 0.000 0.856 201 R HN 0.231 nan 8.270 nan 0.000 0.437 202 L N -1.032 120.042 121.223 -0.249 0.000 2.131 202 L HA -0.047 4.310 4.340 0.028 0.000 0.206 202 L C 1.285 177.791 176.870 -0.606 0.000 1.087 202 L CA 1.031 55.536 54.840 -0.559 0.000 0.767 202 L CB -0.016 41.438 42.059 -1.008 0.000 0.917 202 L HN 0.185 nan 8.230 nan 0.000 0.441 203 F N -1.927 118.023 119.950 -0.001 0.000 2.831 203 F HA 0.282 4.828 4.527 0.032 0.000 0.334 203 F C 2.094 177.917 175.800 0.038 0.000 1.071 203 F CA 0.068 58.086 58.000 0.030 0.000 1.172 203 F CB -0.532 38.503 39.000 0.059 0.000 1.054 203 F HN -0.157 nan 8.300 nan 0.000 0.572 204 G N -0.458 108.442 108.800 0.168 0.000 2.509 204 G HA2 -0.135 3.842 3.960 0.028 0.000 0.218 204 G HA3 -0.135 3.842 3.960 0.028 0.000 0.218 204 G C 1.575 176.532 174.900 0.095 0.000 1.124 204 G CA 1.485 46.655 45.100 0.118 0.000 0.776 204 G HN 0.251 nan 8.290 nan 0.000 0.547 205 T N -0.125 114.476 114.554 0.078 0.000 3.023 205 T HA 0.055 4.422 4.350 0.028 0.000 0.266 205 T C 2.095 176.846 174.700 0.086 0.000 1.093 205 T CA 0.990 63.127 62.100 0.063 0.000 1.129 205 T CB 0.034 68.924 68.868 0.037 0.000 0.899 205 T HN 0.272 nan 8.240 nan 0.000 0.491 206 K N -0.699 119.775 120.400 0.124 0.000 2.373 206 K HA 0.281 4.619 4.320 0.028 0.000 0.200 206 K C -0.350 176.388 176.600 0.230 0.000 1.054 206 K CA -0.024 56.353 56.287 0.151 0.000 1.065 206 K CB 0.844 33.419 32.500 0.125 0.000 0.886 206 K HN 0.179 nan 8.250 nan 0.000 0.546 207 C N 0.465 119.906 119.300 0.235 0.000 2.626 207 C HA 0.471 4.948 4.460 0.028 0.000 0.310 207 C C 0.044 175.132 174.990 0.163 0.000 1.191 207 C CA -1.228 57.954 59.018 0.273 0.000 1.517 207 C CB 1.717 29.652 27.740 0.326 0.000 2.102 207 C HN 0.212 nan 8.230 nan 0.000 0.479 208 S N 2.783 118.551 115.700 0.114 0.000 2.576 208 S HA 0.568 5.055 4.470 0.028 0.000 0.276 208 S C -0.313 174.337 174.600 0.083 0.000 1.339 208 S CA -0.093 58.150 58.200 0.073 0.000 1.039 208 S CB 0.258 63.476 63.200 0.031 0.000 0.902 208 S HN 0.654 nan 8.310 nan 0.000 0.516 209 M N 2.520 122.167 119.600 0.080 0.000 2.326 209 M HA 0.430 4.927 4.480 0.028 0.000 0.292 209 M C -0.834 175.536 176.300 0.116 0.000 1.081 209 M CA -0.472 54.887 55.300 0.099 0.000 0.919 209 M CB 2.115 34.772 32.600 0.095 0.000 1.634 209 M HN 0.614 nan 8.290 nan 0.000 0.451 210 Q N 1.863 121.739 119.800 0.128 0.000 2.304 210 Q HA 0.430 4.787 4.340 0.028 0.000 0.270 210 Q C -1.649 174.377 176.000 0.042 0.000 1.035 210 Q CA -0.593 55.260 55.803 0.083 0.000 0.781 210 Q CB 2.721 31.482 28.738 0.039 0.000 1.261 210 Q HN 0.963 nan 8.270 nan 0.000 0.444 211 C N 5.699 124.969 119.300 -0.049 0.000 2.576 211 C HA 0.288 4.765 4.460 0.028 0.000 0.401 211 C C 1.361 176.212 174.990 -0.232 0.000 1.314 211 C CA -0.316 58.479 59.018 -0.372 0.000 1.855 211 C CB -0.964 26.534 27.740 -0.403 0.000 2.537 211 C HN 1.025 nan 8.230 nan 0.000 0.578 212 L N 3.671 124.731 121.223 -0.271 0.000 2.298 212 L HA 0.329 4.686 4.340 0.028 0.000 0.209 212 L C 0.889 177.682 176.870 -0.130 0.000 1.084 212 L CA 0.814 55.547 54.840 -0.177 0.000 0.816 212 L CB -0.273 41.609 42.059 -0.295 0.000 0.967 212 L HN 0.643 nan 8.230 nan 0.000 0.460 213 E N 0.001 120.094 120.200 -0.178 0.000 2.390 213 E HA 0.289 4.656 4.350 0.028 0.000 0.280 213 E C -1.343 175.196 176.600 -0.102 0.000 0.992 213 E CA -0.319 56.031 56.400 -0.083 0.000 0.790 213 E CB 2.939 32.632 29.700 -0.013 0.000 1.248 213 E HN -0.021 nan 8.360 nan 0.000 0.447 214 E N 1.898 122.067 120.200 -0.051 0.000 2.283 214 E HA 0.441 4.809 4.350 0.028 0.000 0.258 214 E C -1.595 175.013 176.600 0.014 0.000 0.893 214 E CA -0.448 55.932 56.400 -0.033 0.000 0.798 214 E CB 1.445 31.086 29.700 -0.098 0.000 1.242 214 E HN 0.187 nan 8.360 nan 0.000 0.414 215 V N 2.934 122.903 119.914 0.091 0.000 2.823 215 V HA 0.235 4.372 4.120 0.028 0.000 0.312 215 V C -0.283 175.935 176.094 0.208 0.000 1.072 215 V CA -1.017 61.352 62.300 0.115 0.000 0.937 215 V CB 1.989 33.869 31.823 0.095 0.000 1.013 215 V HN 0.737 nan 8.190 nan 0.000 0.430 216 D N 2.339 122.860 120.400 0.202 0.000 2.383 216 D HA 0.504 5.161 4.640 0.028 0.000 0.252 216 D C 0.482 176.844 176.300 0.103 0.000 1.166 216 D CA 0.525 54.665 54.000 0.233 0.000 0.879 216 D CB 1.674 42.585 40.800 0.186 0.000 1.164 216 D HN 0.733 nan 8.370 nan 0.000 0.462 217 A N 4.247 127.092 122.820 0.041 0.000 2.545 217 A HA 0.163 4.500 4.320 0.028 0.000 0.263 217 A C 0.554 178.042 177.584 -0.159 0.000 1.202 217 A CA -0.459 51.555 52.037 -0.038 0.000 0.959 217 A CB -0.260 18.726 19.000 -0.023 0.000 1.124 217 A HN 0.596 nan 8.150 nan 0.000 0.543 218 L N 1.462 122.590 121.223 -0.158 0.000 2.500 218 L HA 0.284 4.642 4.340 0.028 0.000 0.272 218 L C -0.575 176.296 176.870 0.002 0.000 1.149 218 L CA 0.082 54.809 54.840 -0.188 0.000 0.897 218 L CB 0.380 42.356 42.059 -0.139 0.000 1.178 218 L HN 0.304 nan 8.230 nan 0.000 0.473 219 E N 2.932 123.278 120.200 0.243 0.000 2.191 219 E HA 0.298 4.665 4.350 0.028 0.000 0.274 219 E C 0.947 177.561 176.600 0.024 0.000 0.948 219 E CA 0.347 56.816 56.400 0.114 0.000 0.802 219 E CB 1.563 31.257 29.700 -0.011 0.000 1.137 219 E HN 0.668 nan 8.360 nan 0.000 0.397 220 E N 2.840 123.000 120.200 -0.066 0.000 2.187 220 E HA -0.314 4.053 4.350 0.028 0.000 0.199 220 E C 1.732 178.211 176.600 -0.201 0.000 1.004 220 E CA 2.151 58.492 56.400 -0.098 0.000 0.813 220 E CB -0.983 28.671 29.700 -0.077 0.000 0.736 220 E HN 0.591 nan 8.360 nan 0.000 0.468 221 R N -0.398 119.902 120.500 -0.334 0.000 2.185 221 R HA -0.165 4.192 4.340 0.028 0.000 0.247 221 R C 1.892 177.696 176.300 -0.827 0.000 1.159 221 R CA 2.159 57.935 56.100 -0.539 0.000 0.988 221 R CB -0.961 28.948 30.300 -0.651 0.000 0.871 221 R HN 0.660 nan 8.270 nan 0.000 0.458 222 H N -0.225 118.519 119.070 -0.543 0.000 2.555 222 H HA 0.192 4.765 4.556 0.029 0.000 0.269 222 H C 2.259 177.468 175.328 -0.198 0.000 0.988 222 H CA 1.189 56.903 56.048 -0.557 0.000 1.178 222 H CB 0.169 29.664 29.762 -0.446 0.000 1.373 222 H HN 0.542 nan 8.280 nan 0.000 0.588 223 K N 1.154 121.502 120.400 -0.086 0.000 1.965 223 K HA 0.033 4.370 4.320 0.028 0.000 0.214 223 K C 2.408 179.025 176.600 0.028 0.000 1.046 223 K CA 1.287 57.562 56.287 -0.021 0.000 0.944 223 K CB -1.334 31.142 32.500 -0.040 0.000 0.726 223 K HN 0.384 nan 8.250 nan 0.000 0.441 224 A N -0.740 122.093 122.820 0.021 0.000 2.070 224 A HA -0.025 4.312 4.320 0.028 0.000 0.220 224 A C 2.157 179.840 177.584 0.166 0.000 1.159 224 A CA 1.434 53.511 52.037 0.067 0.000 0.656 224 A CB -0.775 18.253 19.000 0.046 0.000 0.800 224 A HN 0.735 nan 8.150 nan 0.000 0.453 225 W N -0.710 120.534 121.300 -0.095 0.000 2.325 225 W HA 0.017 4.694 4.660 0.028 0.000 0.299 225 W C 2.011 178.487 176.519 -0.071 0.000 1.215 225 W CA 1.837 59.113 57.345 -0.115 0.000 1.244 225 W CB -0.564 28.767 29.460 -0.216 0.000 1.140 225 W HN 0.619 nan 8.180 nan 0.000 0.523 226 G N -2.224 106.672 108.800 0.161 0.000 2.284 226 G HA2 -0.224 3.754 3.960 0.028 0.000 0.201 226 G HA3 -0.224 3.754 3.960 0.028 0.000 0.201 226 G C 0.075 174.999 174.900 0.041 0.000 0.998 226 G CA -0.206 44.939 45.100 0.074 0.000 0.651 226 G HN 0.065 nan 8.290 nan 0.000 0.489 227 L N 2.325 123.579 121.223 0.053 0.000 2.410 227 L HA 0.387 4.744 4.340 0.028 0.000 0.273 227 L C 0.884 177.712 176.870 -0.069 0.000 1.144 227 L CA 0.374 55.185 54.840 -0.049 0.000 0.863 227 L CB 0.828 42.854 42.059 -0.055 0.000 1.140 227 L HN 0.393 nan 8.230 nan 0.000 0.463 228 D N 1.908 122.252 120.400 -0.094 0.000 2.440 228 D HA 0.040 4.697 4.640 0.028 0.000 0.216 228 D C -0.434 175.872 176.300 0.010 0.000 1.150 228 D CA -0.069 53.917 54.000 -0.023 0.000 0.832 228 D CB 0.163 40.982 40.800 0.033 0.000 0.992 228 D HN 0.374 nan 8.370 nan 0.000 0.502 229 Y N -1.412 118.787 120.300 -0.169 0.000 2.544 229 Y HA 0.681 5.248 4.550 0.028 0.000 0.342 229 Y C -2.144 173.463 175.900 -0.489 0.000 1.062 229 Y CA -1.851 56.005 58.100 -0.408 0.000 1.023 229 Y CB 1.292 39.490 38.460 -0.438 0.000 1.308 229 Y HN -0.120 nan 8.280 nan 0.000 0.457 230 L N 4.533 125.419 121.223 -0.562 0.000 2.639 230 L HA 0.717 5.074 4.340 0.028 0.000 0.264 230 L C -2.465 174.187 176.870 -0.362 0.000 0.948 230 L CA -0.682 53.926 54.840 -0.387 0.000 0.912 230 L CB 1.253 43.053 42.059 -0.431 0.000 1.294 230 L HN 0.618 nan 8.230 nan 0.000 0.412 231 F N 2.079 122.150 119.950 0.201 0.000 2.551 231 F HA 0.582 5.127 4.527 0.030 0.000 0.316 231 F C 0.135 176.023 175.800 0.147 0.000 1.089 231 F CA -0.705 57.378 58.000 0.137 0.000 0.915 231 F CB 1.860 40.938 39.000 0.130 0.000 1.186 231 F HN 0.453 nan 8.300 nan 0.000 0.456 232 E N 2.629 123.001 120.200 0.287 0.000 2.197 232 E HA 0.396 4.763 4.350 0.028 0.000 0.281 232 E C -1.270 175.442 176.600 0.187 0.000 0.995 232 E CA -0.650 55.887 56.400 0.228 0.000 0.808 232 E CB 0.917 30.736 29.700 0.198 0.000 1.093 232 E HN 0.581 nan 8.360 nan 0.000 0.394 233 K N 3.679 124.179 120.400 0.167 0.000 2.324 233 K HA 0.400 4.737 4.320 0.028 0.000 0.253 233 K C -1.245 175.355 176.600 0.001 0.000 0.932 233 K CA -1.004 55.312 56.287 0.048 0.000 0.799 233 K CB 1.723 34.273 32.500 0.083 0.000 1.154 233 K HN 0.292 nan 8.250 nan 0.000 0.425 234 L N 3.479 124.611 121.223 -0.151 0.000 2.313 234 L HA 0.440 4.797 4.340 0.028 0.000 0.283 234 L C -1.695 174.969 176.870 -0.344 0.000 1.013 234 L CA -0.367 54.382 54.840 -0.152 0.000 0.816 234 L CB 0.602 42.591 42.059 -0.117 0.000 1.236 234 L HN 0.481 nan 8.230 nan 0.000 0.419 235 Y N 4.700 124.913 120.300 -0.146 0.000 2.429 235 Y HA 0.612 5.181 4.550 0.031 0.000 0.342 235 Y C -0.594 175.199 175.900 -0.178 0.000 1.004 235 Y CA -0.735 57.277 58.100 -0.148 0.000 1.075 235 Y CB 2.014 40.380 38.460 -0.158 0.000 1.214 235 Y HN 0.478 nan 8.280 nan 0.000 0.455 236 L N 4.309 125.550 121.223 0.029 0.000 2.298 236 L HA 0.597 4.954 4.340 0.028 0.000 0.284 236 L C -1.771 175.130 176.870 0.051 0.000 1.013 236 L CA -0.571 54.287 54.840 0.030 0.000 0.824 236 L CB 0.567 42.654 42.059 0.046 0.000 1.221 236 L HN 0.490 nan 8.230 nan 0.000 0.418 237 L N 4.795 126.044 121.223 0.043 0.000 2.317 237 L HA 0.827 5.185 4.340 0.028 0.000 0.281 237 L C 0.344 177.349 176.870 0.225 0.000 1.024 237 L CA 0.090 55.004 54.840 0.123 0.000 0.810 237 L CB 1.967 44.053 42.059 0.044 0.000 1.240 237 L HN 0.847 nan 8.230 nan 0.000 0.427 238 T N -1.682 112.901 114.554 0.048 0.000 2.787 238 T HA 0.525 4.892 4.350 0.028 0.000 0.297 238 T C -0.736 173.667 174.700 -0.496 0.000 1.221 238 T CA -1.068 60.754 62.100 -0.464 0.000 1.006 238 T CB 1.436 70.137 68.868 -0.277 0.000 1.328 238 T HN 0.514 nan 8.240 nan 0.000 0.509 239 E N 1.446 121.165 120.200 -0.801 0.000 2.413 239 E HA 0.139 4.506 4.350 0.028 0.000 0.263 239 E C -0.284 176.281 176.600 -0.060 0.000 1.015 239 E CA -0.411 55.834 56.400 -0.259 0.000 0.916 239 E CB 0.547 30.129 29.700 -0.196 0.000 0.947 239 E HN 0.460 nan 8.360 nan 0.000 0.440 240 K N 0.000 120.431 120.400 0.052 0.000 2.780 240 K HA 0.000 4.337 4.320 0.028 0.000 0.191 240 K CA 0.000 56.316 56.287 0.048 0.000 0.838 240 K CB 0.000 32.543 32.500 0.072 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543