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 3do5_1_A DATA FIRST_RESID 2 DATA SEQUENCE IKIAIVGFGT VGQGVAELLI RKREEIEKAI GEFKVTAVAD SKSSISGDFS DATA SEQUENCE LVEALRXKRE TGXLRDDAKA IEVVRSADYD VLIEASVTRX XXXEGVNYIR DATA SEQUENCE EALKRGKHVV TSNKGPLVAE FHGLXSLAER NGVRLXYEAT VGGAXPVVKL DATA SEQUENCE AKRYLALCEI ESVKGIFNGT CNYILSRXEE ERLPYEHILK EAQELGYAEA DATA SEQUENCE DPSYDVEGID AALKLVIIAN TIGVKASYED VEVTGITQIT PEAFQVAAEK DATA SEQUENCE GYTIRLIAEV SREKLKVSPR LVPFHHPLAI KGTXNAAXFK TDTAGSIFVA DATA SEQUENCE GRGAGKEETA SAILSDLYEI YAG 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.119 176.117 0.003 0.000 1.063 2 I CA 0.000 61.222 61.300 -0.130 0.000 1.566 2 I CB 0.000 37.779 38.000 -0.369 0.000 1.214 3 K N 6.515 126.941 120.400 0.044 0.000 2.240 3 K HA 0.725 5.082 4.320 0.060 0.000 0.271 3 K C -0.949 175.756 176.600 0.174 0.000 1.018 3 K CA -0.303 56.049 56.287 0.108 0.000 0.874 3 K CB 1.792 34.353 32.500 0.103 0.000 1.098 3 K HN 0.388 nan 8.250 nan 0.000 0.458 4 I N 2.443 123.107 120.570 0.155 0.000 2.404 4 I HA 0.419 4.625 4.170 0.060 0.000 0.293 4 I C -0.309 175.854 176.117 0.075 0.000 0.992 4 I CA -0.840 60.539 61.300 0.132 0.000 1.149 4 I CB 1.943 39.997 38.000 0.091 0.000 1.315 4 I HN 0.596 nan 8.210 nan 0.000 0.446 5 A N 7.517 130.301 122.820 -0.060 0.000 2.317 5 A HA 0.830 5.186 4.320 0.060 0.000 0.327 5 A C -0.632 176.845 177.584 -0.177 0.000 1.178 5 A CA -0.492 51.413 52.037 -0.219 0.000 0.817 5 A CB 0.721 19.313 19.000 -0.679 0.000 1.189 5 A HN 0.676 nan 8.150 nan 0.000 0.489 6 I N 2.449 122.939 120.570 -0.134 0.000 2.362 6 I HA 0.378 4.584 4.170 0.060 0.000 0.289 6 I C -0.870 175.156 176.117 -0.152 0.000 0.994 6 I CA -0.721 60.525 61.300 -0.090 0.000 1.158 6 I CB 1.875 39.872 38.000 -0.006 0.000 1.315 6 I HN 0.272 nan 8.210 nan 0.000 0.451 7 V N 5.320 125.151 119.914 -0.138 0.000 2.409 7 V HA 0.822 4.978 4.120 0.060 0.000 0.291 7 V C 0.205 176.262 176.094 -0.061 0.000 1.020 7 V CA -0.379 61.807 62.300 -0.190 0.000 0.848 7 V CB 1.329 32.938 31.823 -0.356 0.000 0.990 7 V HN 1.036 nan 8.190 nan 0.000 0.430 8 G N 4.401 113.196 108.800 -0.007 0.000 3.434 8 G HA2 -0.082 3.914 3.960 0.060 0.000 0.686 8 G HA3 -0.082 3.914 3.960 0.060 0.000 0.686 8 G C -0.983 174.053 174.900 0.227 0.000 1.099 8 G CA -0.602 44.552 45.100 0.090 0.000 0.931 8 G HN 0.783 nan 8.290 nan 0.000 0.520 9 F N 3.228 123.166 119.950 -0.021 0.000 2.677 9 F HA 0.521 5.085 4.527 0.061 0.000 0.388 9 F C 1.141 176.937 175.800 -0.006 0.000 1.400 9 F CA 0.048 58.040 58.000 -0.014 0.000 1.162 9 F CB 0.326 39.311 39.000 -0.025 0.000 1.135 9 F HN 0.784 nan 8.300 nan 0.000 0.516 10 G N -0.021 108.785 108.800 0.009 0.000 2.666 10 G HA2 0.119 4.115 3.960 0.060 0.000 0.207 10 G HA3 0.119 4.115 3.960 0.060 0.000 0.207 10 G C 1.091 175.916 174.900 -0.123 0.000 1.481 10 G CA 0.512 45.579 45.100 -0.055 0.000 1.071 10 G HN 0.116 nan 8.290 nan 0.000 0.572 11 T N -0.226 114.280 114.554 -0.080 0.000 2.665 11 T HA -0.167 4.220 4.350 0.060 0.000 0.268 11 T C 2.524 177.182 174.700 -0.070 0.000 1.035 11 T CA 1.697 63.750 62.100 -0.078 0.000 1.151 11 T CB -0.314 68.531 68.868 -0.038 0.000 0.862 11 T HN 0.110 nan 8.240 nan 0.000 0.438 12 V N 1.092 120.987 119.914 -0.032 0.000 2.270 12 V HA -0.046 4.110 4.120 0.060 0.000 0.245 12 V C 2.898 178.989 176.094 -0.004 0.000 1.043 12 V CA 1.960 64.257 62.300 -0.005 0.000 1.014 12 V CB -1.385 30.453 31.823 0.025 0.000 0.645 12 V HN 0.584 nan 8.190 nan 0.000 0.447 13 G N -1.025 107.783 108.800 0.014 0.000 2.422 13 G HA2 -0.268 3.729 3.960 0.060 0.000 0.218 13 G HA3 -0.268 3.729 3.960 0.060 0.000 0.218 13 G C 1.513 176.398 174.900 -0.025 0.000 1.146 13 G CA 0.805 45.974 45.100 0.114 0.000 0.769 13 G HN 0.558 nan 8.290 nan 0.000 0.547 14 Q N -0.042 119.520 119.800 -0.397 0.000 2.119 14 Q HA 0.012 4.389 4.340 0.060 0.000 0.201 14 Q C 2.859 178.752 176.000 -0.178 0.000 0.972 14 Q CA 0.876 56.336 55.803 -0.571 0.000 0.847 14 Q CB -0.331 28.038 28.738 -0.615 0.000 0.903 14 Q HN 0.451 nan 8.270 nan 0.000 0.433 15 G N 0.438 109.177 108.800 -0.103 0.000 2.440 15 G HA2 -0.242 3.755 3.960 0.060 0.000 0.218 15 G HA3 -0.242 3.755 3.960 0.060 0.000 0.218 15 G C 1.501 176.405 174.900 0.008 0.000 1.154 15 G CA 0.972 46.052 45.100 -0.034 0.000 0.767 15 G HN 0.215 nan 8.290 nan 0.000 0.552 16 V N 1.427 121.361 119.914 0.033 0.000 2.343 16 V HA -0.110 4.047 4.120 0.060 0.000 0.247 16 V C 3.300 179.449 176.094 0.090 0.000 1.051 16 V CA 1.995 64.330 62.300 0.059 0.000 1.036 16 V CB -0.812 31.058 31.823 0.078 0.000 0.654 16 V HN 0.485 nan 8.190 nan 0.000 0.451 17 A N -0.328 122.581 122.820 0.148 0.000 1.898 17 A HA -0.234 4.122 4.320 0.060 0.000 0.216 17 A C 2.166 179.826 177.584 0.126 0.000 1.181 17 A CA 1.825 53.979 52.037 0.195 0.000 0.620 17 A CB -0.480 18.734 19.000 0.356 0.000 0.819 17 A HN 0.604 nan 8.150 nan 0.000 0.442 18 E N -0.793 119.451 120.200 0.073 0.000 2.085 18 E HA -0.201 4.185 4.350 0.060 0.000 0.194 18 E C 1.881 178.514 176.600 0.056 0.000 0.994 18 E CA 1.253 57.684 56.400 0.052 0.000 0.801 18 E CB -0.217 29.494 29.700 0.018 0.000 0.743 18 E HN 0.428 nan 8.360 nan 0.000 0.453 19 L N 0.552 121.803 121.223 0.047 0.000 2.056 19 L HA -0.125 4.251 4.340 0.060 0.000 0.207 19 L C 2.111 179.016 176.870 0.058 0.000 1.078 19 L CA 1.369 56.233 54.840 0.040 0.000 0.749 19 L CB -0.387 41.685 42.059 0.022 0.000 0.901 19 L HN 0.165 nan 8.230 nan 0.000 0.433 20 L N -1.294 119.968 121.223 0.066 0.000 2.079 20 L HA -0.278 4.098 4.340 0.060 0.000 0.210 20 L C 2.378 179.383 176.870 0.224 0.000 1.081 20 L CA 1.366 56.269 54.840 0.106 0.000 0.752 20 L CB -0.418 41.709 42.059 0.112 0.000 0.896 20 L HN 0.280 nan 8.230 nan 0.000 0.433 21 I N -0.670 119.995 120.570 0.158 0.000 2.162 21 I HA -0.268 3.938 4.170 0.060 0.000 0.238 21 I C 2.823 178.999 176.117 0.099 0.000 1.076 21 I CA 1.062 62.438 61.300 0.127 0.000 1.353 21 I CB -0.331 37.725 38.000 0.095 0.000 1.063 21 I HN 0.201 nan 8.210 nan 0.000 0.408 22 R N 1.542 122.088 120.500 0.077 0.000 2.091 22 R HA -0.164 4.212 4.340 0.060 0.000 0.238 22 R C 1.183 177.520 176.300 0.061 0.000 1.136 22 R CA 1.509 57.643 56.100 0.057 0.000 0.959 22 R CB 0.045 30.370 30.300 0.042 0.000 0.856 22 R HN 0.115 nan 8.270 nan 0.000 0.437 23 K N 0.797 121.242 120.400 0.075 0.000 2.570 23 K HA 0.044 4.401 4.320 0.060 0.000 0.210 23 K C 1.066 177.744 176.600 0.131 0.000 1.048 23 K CA -0.081 56.252 56.287 0.077 0.000 1.167 23 K CB 0.502 33.033 32.500 0.053 0.000 0.892 23 K HN 0.266 nan 8.250 nan 0.000 0.480 24 R N 1.568 122.166 120.500 0.163 0.000 2.081 24 R HA -0.161 4.216 4.340 0.060 0.000 0.235 24 R C 1.778 178.180 176.300 0.171 0.000 1.131 24 R CA 1.677 57.922 56.100 0.242 0.000 0.960 24 R CB 0.166 30.544 30.300 0.130 0.000 0.856 24 R HN 0.274 nan 8.270 nan 0.000 0.436 25 E N 0.029 120.285 120.200 0.092 0.000 2.031 25 E HA -0.207 4.179 4.350 0.060 0.000 0.193 25 E C 1.883 178.534 176.600 0.084 0.000 0.994 25 E CA 1.657 58.096 56.400 0.065 0.000 0.800 25 E CB 0.073 29.796 29.700 0.038 0.000 0.752 25 E HN 0.431 nan 8.360 nan 0.000 0.447 26 E N 0.691 120.941 120.200 0.082 0.000 2.110 26 E HA -0.204 4.182 4.350 0.060 0.000 0.193 26 E C 2.234 178.900 176.600 0.111 0.000 0.988 26 E CA 0.980 57.427 56.400 0.079 0.000 0.804 26 E CB -0.594 29.138 29.700 0.052 0.000 0.745 26 E HN 0.436 nan 8.360 nan 0.000 0.458 27 I N 1.467 122.122 120.570 0.141 0.000 2.226 27 I HA -0.236 3.971 4.170 0.060 0.000 0.245 27 I C 2.517 178.756 176.117 0.204 0.000 1.100 27 I CA 1.469 62.864 61.300 0.159 0.000 1.374 27 I CB -0.293 37.778 38.000 0.118 0.000 1.057 27 I HN 0.064 nan 8.210 nan 0.000 0.413 28 E N 1.140 121.486 120.200 0.243 0.000 2.150 28 E HA -0.211 4.175 4.350 0.060 0.000 0.193 28 E C 1.862 178.527 176.600 0.107 0.000 0.985 28 E CA 0.977 57.489 56.400 0.186 0.000 0.814 28 E CB -0.031 29.733 29.700 0.106 0.000 0.752 28 E HN 0.553 nan 8.360 nan 0.000 0.466 29 K N -0.152 120.305 120.400 0.094 0.000 2.487 29 K HA 0.180 4.536 4.320 0.060 0.000 0.192 29 K C 1.443 178.095 176.600 0.088 0.000 1.027 29 K CA 0.714 57.044 56.287 0.072 0.000 1.054 29 K CB 0.583 33.117 32.500 0.057 0.000 0.824 29 K HN -0.025 nan 8.250 nan 0.000 0.510 30 A N 1.749 124.640 122.820 0.119 0.000 1.984 30 A HA 0.195 4.551 4.320 0.060 0.000 0.203 30 A C 1.856 179.491 177.584 0.085 0.000 1.292 30 A CA 0.198 52.328 52.037 0.156 0.000 0.782 30 A CB -0.003 19.166 19.000 0.281 0.000 0.924 30 A HN 0.422 nan 8.150 nan 0.000 0.475 31 I N -4.788 115.829 120.570 0.078 0.000 4.240 31 I HA 0.586 4.792 4.170 0.060 0.000 0.331 31 I C 0.776 176.905 176.117 0.021 0.000 1.381 31 I CA 0.187 61.503 61.300 0.028 0.000 1.136 31 I CB 0.558 38.574 38.000 0.025 0.000 1.137 31 I HN 0.502 nan 8.210 nan 0.000 0.411 32 G N 1.712 110.543 108.800 0.052 0.000 2.610 32 G HA2 0.043 4.039 3.960 0.060 0.000 0.304 32 G HA3 0.043 4.039 3.960 0.060 0.000 0.304 32 G C -0.292 174.650 174.900 0.070 0.000 1.309 32 G CA -0.311 44.811 45.100 0.037 0.000 0.906 32 G HN 0.722 nan 8.290 nan 0.000 0.521 33 E N -0.793 119.417 120.200 0.017 0.000 2.392 33 E HA 0.620 5.006 4.350 0.060 0.000 0.264 33 E C 0.046 176.667 176.600 0.035 0.000 1.024 33 E CA 0.818 57.203 56.400 -0.025 0.000 0.903 33 E CB 0.369 30.025 29.700 -0.074 0.000 0.963 33 E HN 2.019 nan 8.360 nan 0.000 0.432 34 F N -1.944 117.960 119.950 -0.078 0.000 2.613 34 F HA 0.903 5.467 4.527 0.061 0.000 0.310 34 F C -0.333 175.423 175.800 -0.073 0.000 1.085 34 F CA -0.849 57.099 58.000 -0.087 0.000 0.945 34 F CB 1.269 40.217 39.000 -0.085 0.000 1.298 34 F HN 0.655 nan 8.300 nan 0.000 0.455 35 K N 1.365 121.810 120.400 0.076 0.000 2.501 35 K HA 0.746 5.102 4.320 0.060 0.000 0.252 35 K C -1.911 174.743 176.600 0.090 0.000 0.934 35 K CA -0.640 55.633 56.287 -0.024 0.000 0.797 35 K CB 1.566 33.998 32.500 -0.114 0.000 1.270 35 K HN 0.856 nan 8.250 nan 0.000 0.431 36 V N 3.415 123.356 119.914 0.044 0.000 2.389 36 V HA 0.194 4.350 4.120 0.060 0.000 0.264 36 V C 1.629 177.707 176.094 -0.028 0.000 1.049 36 V CA 0.605 62.939 62.300 0.056 0.000 0.932 36 V CB 0.606 32.485 31.823 0.093 0.000 1.011 36 V HN 1.080 nan 8.190 nan 0.000 0.475 37 T N 1.344 115.953 114.554 0.093 0.000 3.065 37 T HA 0.504 4.890 4.350 0.060 0.000 0.252 37 T C 0.472 175.369 174.700 0.327 0.000 1.099 37 T CA 0.521 62.714 62.100 0.155 0.000 1.063 37 T CB 0.378 69.326 68.868 0.132 0.000 0.948 37 T HN 0.912 nan 8.240 nan 0.000 0.506 38 A N 0.244 123.224 122.820 0.267 0.000 2.589 38 A HA 0.693 5.050 4.320 0.060 0.000 0.296 38 A C -1.468 176.096 177.584 -0.033 0.000 1.062 38 A CA -0.721 51.379 52.037 0.104 0.000 0.686 38 A CB 1.794 20.793 19.000 -0.001 0.000 1.282 38 A HN 0.268 nan 8.150 nan 0.000 0.404 39 V N 0.231 120.001 119.914 -0.241 0.000 2.841 39 V HA 0.889 5.046 4.120 0.060 0.000 0.310 39 V C -0.004 175.855 176.094 -0.391 0.000 1.090 39 V CA -0.009 62.059 62.300 -0.387 0.000 0.930 39 V CB 1.826 33.254 31.823 -0.659 0.000 1.014 39 V HN 1.888 nan 8.190 nan 0.000 0.425 40 A N 2.734 125.354 122.820 -0.333 0.000 2.455 40 A HA 0.876 5.232 4.320 0.060 0.000 0.300 40 A C -0.964 176.533 177.584 -0.145 0.000 1.040 40 A CA -0.541 51.353 52.037 -0.238 0.000 0.697 40 A CB 1.741 20.606 19.000 -0.225 0.000 1.265 40 A HN 0.902 nan 8.150 nan 0.000 0.407 41 D N 0.414 120.771 120.400 -0.072 0.000 2.570 41 D HA 0.366 5.042 4.640 0.060 0.000 0.266 41 D C 1.265 177.570 176.300 0.009 0.000 1.182 41 D CA 0.410 54.425 54.000 0.025 0.000 1.088 41 D CB -0.081 40.774 40.800 0.092 0.000 1.186 41 D HN 0.493 nan 8.370 nan 0.000 0.618 42 S N -1.846 113.876 115.700 0.035 0.000 2.561 42 S HA -0.057 4.449 4.470 0.060 0.000 0.225 42 S C 0.927 175.544 174.600 0.028 0.000 0.977 42 S CA 0.866 59.091 58.200 0.042 0.000 0.926 42 S CB -0.639 62.587 63.200 0.043 0.000 0.769 42 S HN 0.693 nan 8.310 nan 0.000 0.533 43 K N -0.161 120.245 120.400 0.010 0.000 2.608 43 K HA 0.256 4.612 4.320 0.060 0.000 0.209 43 K C -0.010 176.581 176.600 -0.015 0.000 1.369 43 K CA 0.078 56.367 56.287 0.002 0.000 1.029 43 K CB 0.653 33.156 32.500 0.006 0.000 1.139 43 K HN 0.349 nan 8.250 nan 0.000 0.623 44 S N 0.147 115.827 115.700 -0.033 0.000 2.688 44 S HA 0.766 5.272 4.470 0.060 0.000 0.275 44 S C -0.884 173.656 174.600 -0.099 0.000 1.175 44 S CA -0.256 57.910 58.200 -0.056 0.000 0.818 44 S CB 1.746 64.917 63.200 -0.048 0.000 1.157 44 S HN 0.380 nan 8.310 nan 0.000 0.482 45 S N -0.226 115.395 115.700 -0.131 0.000 2.615 45 S HA 0.792 5.299 4.470 0.060 0.000 0.269 45 S C -1.503 172.942 174.600 -0.258 0.000 1.161 45 S CA -0.886 57.195 58.200 -0.200 0.000 0.817 45 S CB 1.188 64.285 63.200 -0.171 0.000 1.131 45 S HN 1.360 nan 8.310 nan 0.000 0.467 46 I N 1.620 121.954 120.570 -0.394 0.000 2.607 46 I HA 0.693 4.899 4.170 0.060 0.000 0.290 46 I C -1.009 174.723 176.117 -0.643 0.000 1.129 46 I CA -0.041 60.919 61.300 -0.566 0.000 1.042 46 I CB 1.867 39.391 38.000 -0.794 0.000 1.242 46 I HN 1.153 nan 8.210 nan 0.000 0.421 47 S N 4.523 120.004 115.700 -0.365 0.000 2.705 47 S HA 1.013 5.519 4.470 0.060 0.000 0.280 47 S C -0.103 174.579 174.600 0.137 0.000 1.174 47 S CA -0.202 57.973 58.200 -0.042 0.000 0.823 47 S CB 1.356 64.547 63.200 -0.016 0.000 1.162 47 S HN 1.667 nan 8.310 nan 0.000 0.487 48 G N 0.749 109.674 108.800 0.208 0.000 2.527 48 G HA2 -0.004 3.993 3.960 0.060 0.000 0.227 48 G HA3 -0.004 3.993 3.960 0.060 0.000 0.227 48 G C -1.177 173.868 174.900 0.242 0.000 1.291 48 G CA 0.177 45.379 45.100 0.171 0.000 0.904 48 G HN 1.065 nan 8.290 nan 0.000 0.577 49 D N 0.843 121.332 120.400 0.149 0.000 2.249 49 D HA 0.657 5.333 4.640 0.060 0.000 0.246 49 D C 0.002 176.404 176.300 0.169 0.000 1.114 49 D CA 0.190 54.227 54.000 0.062 0.000 0.854 49 D CB 0.314 41.117 40.800 0.005 0.000 1.132 49 D HN 0.884 nan 8.370 nan 0.000 0.461 50 F N 0.166 120.106 119.950 -0.017 0.000 2.741 50 F HA 0.506 5.069 4.527 0.060 0.000 0.313 50 F C -0.998 174.795 175.800 -0.012 0.000 1.153 50 F CA -1.216 56.774 58.000 -0.016 0.000 0.931 50 F CB 0.506 39.492 39.000 -0.023 0.000 1.335 50 F HN 0.134 nan 8.300 nan 0.000 0.460 51 S N 1.391 117.110 115.700 0.032 0.000 2.608 51 S HA 0.518 5.024 4.470 0.060 0.000 0.291 51 S C 0.483 175.135 174.600 0.088 0.000 1.146 51 S CA -0.824 57.329 58.200 -0.078 0.000 1.043 51 S CB 1.637 64.832 63.200 -0.007 0.000 1.037 51 S HN 0.921 nan 8.310 nan 0.000 0.520 52 L N 2.092 123.325 121.223 0.017 0.000 2.083 52 L HA -0.057 4.319 4.340 0.060 0.000 0.209 52 L C 2.607 179.601 176.870 0.206 0.000 1.083 52 L CA 1.059 56.006 54.840 0.178 0.000 0.752 52 L CB -0.420 41.726 42.059 0.146 0.000 0.899 52 L HN 0.759 nan 8.230 nan 0.000 0.433 53 V N -0.202 119.792 119.914 0.133 0.000 2.626 53 V HA -0.256 3.900 4.120 0.060 0.000 0.252 53 V C 2.351 178.524 176.094 0.132 0.000 1.067 53 V CA 1.992 64.363 62.300 0.119 0.000 1.081 53 V CB -0.078 31.789 31.823 0.073 0.000 0.686 53 V HN 0.565 nan 8.190 nan 0.000 0.468 54 E N 0.241 120.531 120.200 0.151 0.000 2.028 54 E HA -0.184 4.202 4.350 0.060 0.000 0.191 54 E C 2.199 178.894 176.600 0.158 0.000 0.988 54 E CA 1.454 57.942 56.400 0.147 0.000 0.799 54 E CB -0.405 29.400 29.700 0.174 0.000 0.755 54 E HN 0.625 nan 8.360 nan 0.000 0.447 55 A N 1.031 123.984 122.820 0.221 0.000 1.908 55 A HA -0.186 4.170 4.320 0.060 0.000 0.218 55 A C 2.152 179.902 177.584 0.277 0.000 1.181 55 A CA 1.424 53.551 52.037 0.150 0.000 0.627 55 A CB -0.669 18.395 19.000 0.107 0.000 0.818 55 A HN 0.392 nan 8.150 nan 0.000 0.445 56 L N -0.402 121.009 121.223 0.313 0.000 2.044 56 L HA 0.018 4.395 4.340 0.060 0.000 0.205 56 L C 1.585 178.543 176.870 0.147 0.000 1.075 56 L CA 1.164 56.168 54.840 0.272 0.000 0.747 56 L CB -0.616 41.562 42.059 0.198 0.000 0.903 56 L HN 0.329 nan 8.230 nan 0.000 0.435 60 R N 1.099 121.621 120.500 0.036 0.000 2.075 60 R HA 0.051 4.427 4.340 0.060 0.000 0.232 60 R C 1.588 177.895 176.300 0.012 0.000 1.126 60 R CA 1.852 57.957 56.100 0.008 0.000 0.963 60 R CB -0.137 30.163 30.300 0.001 0.000 0.858 60 R HN 0.290 nan 8.270 nan 0.000 0.435 61 E N -0.462 119.751 120.200 0.021 0.000 2.150 61 E HA -0.126 4.260 4.350 0.060 0.000 0.193 61 E C 1.540 178.149 176.600 0.014 0.000 0.985 61 E CA 1.706 58.117 56.400 0.017 0.000 0.814 61 E CB 0.184 29.897 29.700 0.021 0.000 0.752 61 E HN 0.446 nan 8.360 nan 0.000 0.466 62 T N -3.492 111.073 114.554 0.018 0.000 2.986 62 T HA 0.413 4.799 4.350 0.060 0.000 0.264 62 T C 0.796 175.505 174.700 0.014 0.000 0.964 62 T CA 0.132 62.240 62.100 0.014 0.000 0.895 62 T CB 0.908 69.784 68.868 0.013 0.000 1.163 62 T HN 0.277 nan 8.240 nan 0.000 0.517 66 R N -0.445 119.988 120.500 -0.111 0.000 2.128 66 R HA 0.130 4.506 4.340 0.060 0.000 0.211 66 R C -0.565 175.690 176.300 -0.076 0.000 1.067 66 R CA 0.532 56.578 56.100 -0.089 0.000 1.010 66 R CB 0.414 30.646 30.300 -0.114 0.000 0.922 66 R HN 0.521 nan 8.270 nan 0.000 0.457 67 D N -0.369 119.974 120.400 -0.094 0.000 2.272 67 D HA 0.074 4.750 4.640 0.060 0.000 0.247 67 D C -0.199 176.065 176.300 -0.061 0.000 0.990 67 D CA -0.425 53.531 54.000 -0.073 0.000 0.931 67 D CB 1.547 42.297 40.800 -0.084 0.000 1.195 67 D HN -0.056 nan 8.370 nan 0.000 0.477 68 D N 0.000 120.374 120.400 -0.043 0.000 2.289 68 D HA 0.014 4.690 4.640 0.060 0.000 0.207 68 D C 0.211 176.492 176.300 -0.032 0.000 0.966 68 D CA 0.166 54.147 54.000 -0.032 0.000 0.868 68 D CB 0.362 41.149 40.800 -0.021 0.000 0.943 68 D HN 0.446 nan 8.370 nan 0.000 0.514 69 A N 1.946 124.744 122.820 -0.037 0.000 2.566 69 A HA -0.014 4.342 4.320 0.060 0.000 0.245 69 A C 0.621 178.179 177.584 -0.043 0.000 1.056 69 A CA 0.298 52.315 52.037 -0.034 0.000 0.757 69 A CB 0.236 19.214 19.000 -0.038 0.000 0.979 69 A HN -0.068 nan 8.150 nan 0.000 0.508 70 K N 2.010 122.396 120.400 -0.025 0.000 2.107 70 K HA 0.405 4.762 4.320 0.060 0.000 0.251 70 K C 1.581 178.151 176.600 -0.050 0.000 1.012 70 K CA 0.246 56.520 56.287 -0.022 0.000 0.920 70 K CB 0.574 33.084 32.500 0.017 0.000 1.033 70 K HN 0.701 nan 8.250 nan 0.000 0.478 71 A N 1.341 124.109 122.820 -0.086 0.000 1.927 71 A HA -0.222 4.134 4.320 0.060 0.000 0.220 71 A C 2.050 179.510 177.584 -0.206 0.000 1.185 71 A CA 1.811 53.699 52.037 -0.249 0.000 0.639 71 A CB -0.549 18.179 19.000 -0.454 0.000 0.820 71 A HN 0.659 nan 8.150 nan 0.000 0.451 72 I N 0.050 120.648 120.570 0.046 0.000 2.226 72 I HA -0.150 4.056 4.170 0.060 0.000 0.245 72 I C 2.707 178.866 176.117 0.070 0.000 1.100 72 I CA 2.299 63.702 61.300 0.172 0.000 1.374 72 I CB -0.646 37.494 38.000 0.233 0.000 1.057 72 I HN 0.491 nan 8.210 nan 0.000 0.413 73 E N -0.455 119.764 120.200 0.032 0.000 2.077 73 E HA -0.151 4.235 4.350 0.060 0.000 0.193 73 E C 2.237 178.849 176.600 0.019 0.000 0.989 73 E CA 1.814 58.229 56.400 0.024 0.000 0.800 73 E CB -1.398 28.308 29.700 0.010 0.000 0.746 73 E HN 0.386 nan 8.360 nan 0.000 0.452 74 V N 0.677 120.577 119.914 -0.023 0.000 2.343 74 V HA -0.234 3.922 4.120 0.060 0.000 0.247 74 V C 2.662 178.778 176.094 0.036 0.000 1.051 74 V CA 1.739 64.023 62.300 -0.026 0.000 1.036 74 V CB -0.145 31.606 31.823 -0.120 0.000 0.654 74 V HN 0.508 nan 8.190 nan 0.000 0.451 75 V N 1.234 121.144 119.914 -0.006 0.000 2.343 75 V HA -0.236 3.921 4.120 0.060 0.000 0.247 75 V C 2.463 178.693 176.094 0.227 0.000 1.051 75 V CA 2.458 64.816 62.300 0.097 0.000 1.036 75 V CB -0.816 31.047 31.823 0.066 0.000 0.654 75 V HN 0.688 nan 8.190 nan 0.000 0.451 76 R N -0.452 120.130 120.500 0.138 0.000 2.276 76 R HA 0.139 4.515 4.340 0.060 0.000 0.196 76 R C 1.611 177.959 176.300 0.080 0.000 0.961 76 R CA 1.079 57.242 56.100 0.104 0.000 1.024 76 R CB -0.111 30.234 30.300 0.076 0.000 0.940 76 R HN 0.424 nan 8.270 nan 0.000 0.480 77 S N -0.013 115.744 115.700 0.095 0.000 2.691 77 S HA 0.308 4.814 4.470 0.060 0.000 0.258 77 S C 0.572 175.222 174.600 0.082 0.000 1.078 77 S CA -0.063 58.175 58.200 0.063 0.000 1.000 77 S CB 0.962 64.188 63.200 0.042 0.000 0.942 77 S HN 0.440 nan 8.310 nan 0.000 0.521 78 A N 2.062 124.976 122.820 0.157 0.000 2.406 78 A HA 0.377 4.734 4.320 0.060 0.000 0.243 78 A C -0.183 177.521 177.584 0.200 0.000 1.082 78 A CA 0.012 52.165 52.037 0.192 0.000 0.786 78 A CB 0.003 19.134 19.000 0.219 0.000 1.029 78 A HN 0.182 nan 8.150 nan 0.000 0.495 79 D N 0.702 121.193 120.400 0.153 0.000 2.411 79 D HA 0.474 5.150 4.640 0.060 0.000 0.225 79 D C -0.962 175.430 176.300 0.153 0.000 1.156 79 D CA 0.263 54.302 54.000 0.064 0.000 0.874 79 D CB -0.254 40.569 40.800 0.039 0.000 1.034 79 D HN 0.406 nan 8.370 nan 0.000 0.502 80 Y N 0.394 120.710 120.300 0.028 0.000 2.625 80 Y HA 0.483 5.070 4.550 0.061 0.000 0.338 80 Y C -0.121 175.809 175.900 0.049 0.000 1.123 80 Y CA -0.967 57.158 58.100 0.041 0.000 1.046 80 Y CB 1.018 39.505 38.460 0.045 0.000 1.299 80 Y HN -0.053 nan 8.280 nan 0.000 0.464 81 D N 0.584 121.104 120.400 0.201 0.000 2.431 81 D HA 0.076 4.752 4.640 0.060 0.000 0.235 81 D C -0.509 175.987 176.300 0.326 0.000 0.980 81 D CA 0.942 55.044 54.000 0.170 0.000 0.912 81 D CB 1.487 42.403 40.800 0.194 0.000 1.056 81 D HN 0.296 nan 8.370 nan 0.000 0.494 82 V N 1.654 121.831 119.914 0.437 0.000 2.588 82 V HA 0.441 4.597 4.120 0.060 0.000 0.304 82 V C -1.585 174.697 176.094 0.314 0.000 1.042 82 V CA -0.897 61.650 62.300 0.411 0.000 0.877 82 V CB 2.163 34.228 31.823 0.404 0.000 0.996 82 V HN -0.075 nan 8.190 nan 0.000 0.425 83 L N 7.648 129.003 121.223 0.222 0.000 2.275 83 L HA 0.621 4.998 4.340 0.060 0.000 0.288 83 L C -0.428 176.453 176.870 0.019 0.000 1.046 83 L CA 0.169 54.995 54.840 -0.024 0.000 0.805 83 L CB 1.176 43.209 42.059 -0.043 0.000 1.193 83 L HN 0.632 nan 8.230 nan 0.000 0.426 84 I N 5.183 125.741 120.570 -0.021 0.000 2.297 84 I HA 0.278 4.484 4.170 0.060 0.000 0.291 84 I C 0.020 176.136 176.117 -0.001 0.000 1.033 84 I CA -0.298 61.011 61.300 0.014 0.000 1.253 84 I CB 0.916 38.931 38.000 0.025 0.000 1.396 84 I HN 0.556 nan 8.210 nan 0.000 0.476 85 E N 6.761 126.979 120.200 0.030 0.000 2.070 85 E HA 0.422 4.809 4.350 0.060 0.000 0.261 85 E C -0.535 176.106 176.600 0.069 0.000 0.926 85 E CA -0.341 56.087 56.400 0.045 0.000 0.760 85 E CB 1.594 31.341 29.700 0.079 0.000 1.133 85 E HN 0.705 nan 8.360 nan 0.000 0.420 86 A N 3.415 126.274 122.820 0.065 0.000 2.749 86 A HA 0.168 4.524 4.320 0.060 0.000 0.299 86 A C 0.427 178.059 177.584 0.080 0.000 1.105 86 A CA -0.392 51.690 52.037 0.074 0.000 0.987 86 A CB -0.139 18.906 19.000 0.075 0.000 1.180 86 A HN 0.437 nan 8.150 nan 0.000 0.528 87 S N -0.326 115.435 115.700 0.101 0.000 2.572 87 S HA 0.348 4.854 4.470 0.060 0.000 0.279 87 S C 0.132 174.784 174.600 0.086 0.000 1.341 87 S CA -0.288 57.983 58.200 0.119 0.000 1.043 87 S CB 1.026 64.364 63.200 0.230 0.000 0.887 87 S HN 0.402 nan 8.310 nan 0.000 0.516 88 V N 4.555 124.512 119.914 0.072 0.000 2.326 88 V HA 0.078 4.234 4.120 0.060 0.000 0.249 88 V C 1.448 177.557 176.094 0.026 0.000 1.114 88 V CA -0.147 62.175 62.300 0.037 0.000 1.028 88 V CB -0.931 30.909 31.823 0.030 0.000 1.170 88 V HN 1.135 nan 8.190 nan 0.000 0.494 89 T N 3.043 117.602 114.554 0.009 0.000 2.580 89 T HA -0.135 4.252 4.350 0.060 0.000 0.265 89 T C 1.454 176.136 174.700 -0.030 0.000 1.063 89 T CA 1.286 63.380 62.100 -0.010 0.000 1.170 89 T CB -0.071 68.783 68.868 -0.023 0.000 0.863 89 T HN 0.554 nan 8.240 nan 0.000 0.418 96 G N 2.034 110.598 108.800 -0.394 0.000 2.476 96 G HA2 -0.309 3.688 3.960 0.060 0.000 0.218 96 G HA3 -0.309 3.688 3.960 0.060 0.000 0.218 96 G C 1.562 176.387 174.900 -0.125 0.000 1.164 96 G CA 1.490 46.492 45.100 -0.163 0.000 0.768 96 G HN 0.162 nan 8.290 nan 0.000 0.560 97 V N 1.295 121.131 119.914 -0.130 0.000 2.332 97 V HA -0.191 3.966 4.120 0.060 0.000 0.248 97 V C 2.462 178.506 176.094 -0.085 0.000 1.055 97 V CA 2.629 64.880 62.300 -0.083 0.000 1.038 97 V CB -0.450 31.331 31.823 -0.069 0.000 0.651 97 V HN 0.353 nan 8.190 nan 0.000 0.450 98 N N -0.694 117.910 118.700 -0.160 0.000 2.270 98 N HA -0.116 4.660 4.740 0.060 0.000 0.181 98 N C 1.663 177.164 175.510 -0.015 0.000 1.016 98 N CA 1.733 54.712 53.050 -0.118 0.000 0.870 98 N CB -0.517 37.867 38.487 -0.172 0.000 0.979 98 N HN 0.613 nan 8.380 nan 0.000 0.431 99 Y N 1.382 121.685 120.300 0.005 0.000 2.200 99 Y HA 0.046 4.632 4.550 0.060 0.000 0.290 99 Y C 2.331 178.242 175.900 0.018 0.000 1.137 99 Y CA 0.065 58.171 58.100 0.010 0.000 1.163 99 Y CB -0.795 37.665 38.460 -0.001 0.000 0.988 99 Y HN -0.007 nan 8.280 nan 0.000 0.518 100 I N -0.111 120.548 120.570 0.149 0.000 2.113 100 I HA -0.320 3.886 4.170 0.060 0.000 0.238 100 I C 2.500 178.651 176.117 0.057 0.000 1.070 100 I CA 1.395 62.745 61.300 0.084 0.000 1.332 100 I CB -0.442 37.577 38.000 0.032 0.000 1.044 100 I HN 0.107 nan 8.210 nan 0.000 0.402 101 R N 0.413 120.929 120.500 0.027 0.000 2.103 101 R HA -0.260 4.116 4.340 0.060 0.000 0.242 101 R C 2.240 178.560 176.300 0.033 0.000 1.142 101 R CA 1.936 58.043 56.100 0.012 0.000 0.960 101 R CB -0.463 29.834 30.300 -0.005 0.000 0.858 101 R HN 0.310 nan 8.270 nan 0.000 0.439 102 E N 0.760 120.998 120.200 0.064 0.000 2.152 102 E HA -0.068 4.319 4.350 0.060 0.000 0.192 102 E C 1.737 178.397 176.600 0.100 0.000 0.983 102 E CA 1.348 57.796 56.400 0.079 0.000 0.818 102 E CB -0.049 29.714 29.700 0.104 0.000 0.758 102 E HN 0.327 nan 8.360 nan 0.000 0.467 103 A N 0.413 123.316 122.820 0.137 0.000 1.897 103 A HA -0.037 4.319 4.320 0.060 0.000 0.215 103 A C 2.255 179.888 177.584 0.082 0.000 1.181 103 A CA 1.124 53.267 52.037 0.178 0.000 0.620 103 A CB -0.627 18.524 19.000 0.253 0.000 0.821 103 A HN 0.321 nan 8.150 nan 0.000 0.443 104 L N -0.579 120.675 121.223 0.052 0.000 2.046 104 L HA -0.180 4.196 4.340 0.060 0.000 0.208 104 L C 2.413 179.274 176.870 -0.014 0.000 1.077 104 L CA 1.572 56.416 54.840 0.007 0.000 0.747 104 L CB -0.447 41.609 42.059 -0.005 0.000 0.896 104 L HN 0.327 nan 8.230 nan 0.000 0.432 105 K N -0.090 120.308 120.400 -0.003 0.000 2.362 105 K HA -0.095 4.261 4.320 0.060 0.000 0.200 105 K C 1.915 178.503 176.600 -0.021 0.000 1.046 105 K CA 0.752 57.032 56.287 -0.012 0.000 0.952 105 K CB 0.011 32.509 32.500 -0.003 0.000 0.753 105 K HN 0.298 nan 8.250 nan 0.000 0.466 106 R N -0.360 120.126 120.500 -0.023 0.000 2.317 106 R HA 0.034 4.410 4.340 0.060 0.000 0.208 106 R C 0.533 176.782 176.300 -0.085 0.000 0.914 106 R CA 0.464 56.531 56.100 -0.054 0.000 1.060 106 R CB 0.589 30.848 30.300 -0.068 0.000 1.015 106 R HN 0.254 nan 8.270 nan 0.000 0.498 107 G N 2.339 111.092 108.800 -0.078 0.000 2.248 107 G HA2 -0.221 3.775 3.960 0.060 0.000 0.263 107 G HA3 -0.221 3.775 3.960 0.060 0.000 0.263 107 G C -0.504 174.301 174.900 -0.158 0.000 1.082 107 G CA -0.051 44.983 45.100 -0.111 0.000 0.863 107 G HN 0.041 nan 8.290 nan 0.000 0.495 108 K N 0.380 120.711 120.400 -0.116 0.000 2.259 108 K HA 0.486 4.842 4.320 0.060 0.000 0.252 108 K C 0.332 176.902 176.600 -0.049 0.000 0.936 108 K CA -0.984 55.251 56.287 -0.086 0.000 0.810 108 K CB 1.110 33.637 32.500 0.046 0.000 1.143 108 K HN 0.359 nan 8.250 nan 0.000 0.427 109 H N 0.408 119.526 119.070 0.081 0.000 2.757 109 H HA 0.213 4.805 4.556 0.061 0.000 0.370 109 H C -0.191 175.192 175.328 0.091 0.000 1.172 109 H CA 0.012 56.091 56.048 0.051 0.000 1.426 109 H CB 0.839 30.607 29.762 0.011 0.000 1.438 109 H HN 0.073 nan 8.280 nan 0.000 0.612 110 V N 2.843 122.876 119.914 0.198 0.000 2.623 110 V HA 0.176 4.333 4.120 0.060 0.000 0.304 110 V C -0.350 175.806 176.094 0.102 0.000 1.054 110 V CA -0.766 61.614 62.300 0.134 0.000 0.882 110 V CB 2.217 34.100 31.823 0.099 0.000 1.002 110 V HN 0.427 nan 8.190 nan 0.000 0.424 111 V N 3.491 123.458 119.914 0.089 0.000 2.378 111 V HA 0.646 4.802 4.120 0.060 0.000 0.288 111 V C 0.078 176.218 176.094 0.077 0.000 1.016 111 V CA -0.180 62.164 62.300 0.074 0.000 0.840 111 V CB 1.772 33.629 31.823 0.057 0.000 0.994 111 V HN 0.935 nan 8.190 nan 0.000 0.431 112 T N 2.133 116.743 114.554 0.093 0.000 2.924 112 T HA 0.477 4.863 4.350 0.060 0.000 0.291 112 T C 0.712 175.472 174.700 0.099 0.000 1.045 112 T CA 0.239 62.393 62.100 0.090 0.000 1.015 112 T CB 1.909 70.826 68.868 0.081 0.000 1.103 112 T HN 0.802 nan 8.240 nan 0.000 0.496 113 S N 1.911 117.663 115.700 0.087 0.000 2.603 113 S HA 0.293 4.800 4.470 0.060 0.000 0.232 113 S C 0.159 174.812 174.600 0.089 0.000 1.016 113 S CA -0.555 57.697 58.200 0.087 0.000 0.976 113 S CB -0.072 63.172 63.200 0.072 0.000 0.921 113 S HN 0.586 nan 8.310 nan 0.000 0.516 114 N N 2.503 121.253 118.700 0.084 0.000 2.444 114 N HA 0.329 5.105 4.740 0.060 0.000 0.271 114 N C 0.503 176.058 175.510 0.074 0.000 1.069 114 N CA -0.148 52.949 53.050 0.077 0.000 0.965 114 N CB 1.417 39.943 38.487 0.066 0.000 1.092 114 N HN 0.330 nan 8.380 nan 0.000 0.476 115 K N 1.289 121.743 120.400 0.090 0.000 2.116 115 K HA -0.009 4.348 4.320 0.060 0.000 0.203 115 K C 1.890 178.532 176.600 0.071 0.000 1.052 115 K CA 0.800 57.141 56.287 0.090 0.000 0.952 115 K CB -0.074 32.496 32.500 0.118 0.000 0.729 115 K HN 0.591 nan 8.250 nan 0.000 0.446 116 G N 2.790 111.629 108.800 0.065 0.000 2.574 116 G HA2 -0.244 3.753 3.960 0.060 0.000 0.220 116 G HA3 -0.244 3.753 3.960 0.060 0.000 0.220 116 G C -0.994 173.921 174.900 0.024 0.000 1.173 116 G CA 0.983 46.109 45.100 0.042 0.000 0.772 116 G HN 0.256 nan 8.290 nan 0.000 0.585 117 P HA -0.011 nan 4.420 nan 0.000 0.217 117 P C 2.042 179.333 177.300 -0.015 0.000 1.150 117 P CA 0.693 63.785 63.100 -0.014 0.000 0.832 117 P CB -0.132 31.550 31.700 -0.029 0.000 0.787 118 L N -1.428 119.785 121.223 -0.018 0.000 2.093 118 L HA -0.109 4.267 4.340 0.060 0.000 0.208 118 L C 2.375 179.333 176.870 0.147 0.000 1.085 118 L CA 1.068 55.907 54.840 -0.002 0.000 0.755 118 L CB -0.902 41.117 42.059 -0.068 0.000 0.904 118 L HN -0.156 nan 8.230 nan 0.000 0.435 119 V N -0.142 119.837 119.914 0.109 0.000 2.358 119 V HA -0.221 3.935 4.120 0.060 0.000 0.246 119 V C 2.639 178.797 176.094 0.107 0.000 1.047 119 V CA 1.787 64.159 62.300 0.120 0.000 1.035 119 V CB -0.723 31.170 31.823 0.117 0.000 0.658 119 V HN 0.460 nan 8.190 nan 0.000 0.452 120 A N -0.993 121.871 122.820 0.074 0.000 1.970 120 A HA -0.065 4.291 4.320 0.060 0.000 0.216 120 A C 1.761 179.384 177.584 0.065 0.000 1.170 120 A CA 1.407 53.478 52.037 0.056 0.000 0.645 120 A CB -0.084 18.931 19.000 0.025 0.000 0.816 120 A HN 0.558 nan 8.150 nan 0.000 0.447 121 E N -2.199 118.043 120.200 0.071 0.000 3.918 121 E HA 0.258 4.644 4.350 0.060 0.000 0.183 121 E C 0.148 176.791 176.600 0.072 0.000 1.021 121 E CA -0.371 56.067 56.400 0.062 0.000 1.431 121 E CB -0.009 29.698 29.700 0.012 0.000 1.140 121 E HN 0.358 nan 8.360 nan 0.000 0.435 122 F N 0.539 120.482 119.950 -0.013 0.000 2.025 122 F HA -0.249 4.315 4.527 0.061 0.000 0.297 122 F C 2.187 177.983 175.800 -0.007 0.000 1.132 122 F CA 2.645 60.621 58.000 -0.039 0.000 1.191 122 F CB -0.149 38.834 39.000 -0.029 0.000 0.963 122 F HN 0.438 nan 8.300 nan 0.000 0.481 123 H N -0.454 118.774 119.070 0.264 0.000 2.353 123 H HA -0.027 4.565 4.556 0.060 0.000 0.300 123 H C 2.354 177.696 175.328 0.024 0.000 1.090 123 H CA 1.799 57.935 56.048 0.147 0.000 1.327 123 H CB -0.916 28.929 29.762 0.138 0.000 1.383 123 H HN 0.348 nan 8.280 nan 0.000 0.508 124 G N 0.743 109.558 108.800 0.025 0.000 2.442 124 G HA2 -0.118 3.878 3.960 0.060 0.000 0.219 124 G HA3 -0.118 3.878 3.960 0.060 0.000 0.219 124 G C 0.809 175.630 174.900 -0.132 0.000 1.141 124 G CA 0.771 45.839 45.100 -0.054 0.000 0.763 124 G HN 0.295 nan 8.290 nan 0.000 0.554 128 L N 3.373 124.519 121.223 -0.129 0.000 2.046 128 L HA 0.238 4.614 4.340 0.060 0.000 0.208 128 L C 2.318 179.146 176.870 -0.069 0.000 1.077 128 L CA 2.484 57.275 54.840 -0.083 0.000 0.747 128 L CB -0.905 41.111 42.059 -0.072 0.000 0.896 128 L HN 0.398 nan 8.230 nan 0.000 0.432 129 A N -0.502 122.272 122.820 -0.077 0.000 1.902 129 A HA -0.181 4.176 4.320 0.060 0.000 0.217 129 A C 2.353 179.910 177.584 -0.045 0.000 1.181 129 A CA 2.246 54.251 52.037 -0.053 0.000 0.623 129 A CB -1.203 17.769 19.000 -0.047 0.000 0.818 129 A HN 0.535 nan 8.150 nan 0.000 0.443 130 E N 0.238 120.405 120.200 -0.054 0.000 2.077 130 E HA -0.224 4.162 4.350 0.060 0.000 0.193 130 E C 2.118 178.696 176.600 -0.035 0.000 0.989 130 E CA 1.447 57.824 56.400 -0.039 0.000 0.800 130 E CB -0.663 29.012 29.700 -0.042 0.000 0.746 130 E HN 0.756 nan 8.360 nan 0.000 0.452 131 R N 0.289 120.764 120.500 -0.043 0.000 2.096 131 R HA -0.022 4.354 4.340 0.060 0.000 0.235 131 R C 1.015 177.295 176.300 -0.033 0.000 1.127 131 R CA 1.001 57.080 56.100 -0.034 0.000 0.968 131 R CB -0.203 30.076 30.300 -0.035 0.000 0.861 131 R HN 0.385 nan 8.270 nan 0.000 0.440 132 N N -0.502 118.174 118.700 -0.040 0.000 2.405 132 N HA 0.087 4.863 4.740 0.060 0.000 0.269 132 N C 0.383 175.864 175.510 -0.048 0.000 1.249 132 N CA 0.149 53.171 53.050 -0.047 0.000 0.974 132 N CB 0.694 39.149 38.487 -0.053 0.000 1.204 132 N HN 0.139 nan 8.380 nan 0.000 0.565 133 G N -0.046 108.716 108.800 -0.062 0.000 4.420 133 G HA2 0.432 4.428 3.960 0.060 0.000 0.299 133 G HA3 0.432 4.428 3.960 0.060 0.000 0.299 133 G C -0.015 174.849 174.900 -0.061 0.000 1.343 133 G CA -0.258 44.812 45.100 -0.048 0.000 1.272 133 G HN 0.350 nan 8.290 nan 0.000 0.610 134 V N -3.109 116.771 119.914 -0.056 0.000 3.167 134 V HA 0.754 4.910 4.120 0.060 0.000 0.310 134 V C -0.608 175.552 176.094 0.110 0.000 1.207 134 V CA -1.795 60.476 62.300 -0.048 0.000 1.059 134 V CB 2.003 33.668 31.823 -0.264 0.000 1.079 134 V HN 0.191 nan 8.190 nan 0.000 0.446 135 R N 0.135 120.820 120.500 0.307 0.000 2.854 135 R HA 0.825 5.201 4.340 0.060 0.000 0.271 135 R C -1.522 174.846 176.300 0.113 0.000 0.996 135 R CA -0.660 55.517 56.100 0.128 0.000 0.961 135 R CB 2.012 32.331 30.300 0.031 0.000 1.182 135 R HN 0.811 nan 8.270 nan 0.000 0.479 139 E N 2.339 122.473 120.200 -0.109 0.000 2.130 139 E HA -0.121 4.266 4.350 0.060 0.000 0.196 139 E C 2.093 178.687 176.600 -0.010 0.000 0.998 139 E CA 2.186 58.524 56.400 -0.104 0.000 0.806 139 E CB -0.100 29.551 29.700 -0.082 0.000 0.738 139 E HN 0.649 nan 8.360 nan 0.000 0.459 140 A N -0.437 122.403 122.820 0.033 0.000 2.206 140 A HA -0.057 4.299 4.320 0.060 0.000 0.211 140 A C 2.185 179.810 177.584 0.069 0.000 1.158 140 A CA 1.523 53.588 52.037 0.047 0.000 0.761 140 A CB -0.888 18.142 19.000 0.051 0.000 0.801 140 A HN 0.446 nan 8.150 nan 0.000 0.473 141 T N -3.231 111.385 114.554 0.103 0.000 2.951 141 T HA 0.140 4.526 4.350 0.060 0.000 0.268 141 T C 0.536 175.276 174.700 0.066 0.000 1.073 141 T CA 1.060 63.229 62.100 0.115 0.000 1.134 141 T CB -0.305 68.671 68.868 0.180 0.000 0.884 141 T HN 0.751 nan 8.240 nan 0.000 0.479 142 V N -0.524 119.405 119.914 0.025 0.000 2.668 142 V HA 0.630 4.787 4.120 0.060 0.000 0.304 142 V C 0.621 176.685 176.094 -0.049 0.000 1.071 142 V CA 0.400 62.657 62.300 -0.071 0.000 0.894 142 V CB 0.978 32.674 31.823 -0.213 0.000 1.008 142 V HN 0.785 nan 8.190 nan 0.000 0.425 143 G N 4.082 112.884 108.800 0.003 0.000 2.175 143 G HA2 0.037 4.034 3.960 0.060 0.000 0.244 143 G HA3 0.037 4.034 3.960 0.060 0.000 0.244 143 G C 1.842 176.777 174.900 0.059 0.000 0.982 143 G CA 0.952 46.094 45.100 0.070 0.000 0.641 143 G HN 2.642 nan 8.290 nan 0.000 0.527 144 G N 0.567 109.394 108.800 0.045 0.000 2.629 144 G HA2 0.118 4.114 3.960 0.060 0.000 0.313 144 G HA3 0.118 4.114 3.960 0.060 0.000 0.313 144 G C 1.224 176.142 174.900 0.030 0.000 1.217 144 G CA 2.533 47.657 45.100 0.040 0.000 0.994 144 G HN 2.233 nan 8.290 nan 0.000 0.549 148 V N 0.781 120.714 119.914 0.033 0.000 3.273 148 V HA -0.026 4.130 4.120 0.060 0.000 0.208 148 V C 1.666 177.770 176.094 0.015 0.000 1.464 148 V CA 0.989 63.359 62.300 0.118 0.000 1.270 148 V CB 0.565 32.460 31.823 0.120 0.000 1.161 148 V HN 0.340 nan 8.190 nan 0.000 0.512 149 V N 0.557 120.415 119.914 -0.093 0.000 2.283 149 V HA -0.171 3.985 4.120 0.060 0.000 0.243 149 V C 2.261 178.189 176.094 -0.277 0.000 1.039 149 V CA 2.246 64.423 62.300 -0.206 0.000 1.016 149 V CB -0.626 30.950 31.823 -0.412 0.000 0.650 149 V HN 0.444 nan 8.190 nan 0.000 0.449 150 K N -0.467 119.744 120.400 -0.315 0.000 2.211 150 K HA -0.134 4.222 4.320 0.060 0.000 0.203 150 K C 2.020 178.145 176.600 -0.792 0.000 1.050 150 K CA 0.982 56.966 56.287 -0.505 0.000 0.945 150 K CB -0.240 32.008 32.500 -0.420 0.000 0.732 150 K HN 0.210 nan 8.250 nan 0.000 0.451 151 L N 0.991 121.927 121.223 -0.478 0.000 2.007 151 L HA -0.076 4.300 4.340 0.060 0.000 0.205 151 L C 2.265 178.882 176.870 -0.422 0.000 1.073 151 L CA 1.749 56.358 54.840 -0.385 0.000 0.744 151 L CB -0.846 41.065 42.059 -0.247 0.000 0.898 151 L HN 0.090 nan 8.230 nan 0.000 0.435 152 A N -0.908 121.697 122.820 -0.359 0.000 1.908 152 A HA -0.289 4.068 4.320 0.060 0.000 0.218 152 A C 2.467 179.964 177.584 -0.145 0.000 1.181 152 A CA 2.309 54.224 52.037 -0.205 0.000 0.627 152 A CB -0.524 18.512 19.000 0.061 0.000 0.818 152 A HN 0.465 nan 8.150 nan 0.000 0.445 153 K N -1.576 118.716 120.400 -0.180 0.000 2.242 153 K HA 0.073 4.429 4.320 0.060 0.000 0.200 153 K C 2.194 178.686 176.600 -0.181 0.000 1.050 153 K CA 0.455 56.660 56.287 -0.138 0.000 0.981 153 K CB 0.065 32.492 32.500 -0.122 0.000 0.795 153 K HN 0.415 nan 8.250 nan 0.000 0.477 154 R N -1.090 119.207 120.500 -0.340 0.000 2.119 154 R HA 0.065 4.442 4.340 0.060 0.000 0.202 154 R C 2.077 178.285 176.300 -0.153 0.000 1.114 154 R CA 0.556 56.479 56.100 -0.295 0.000 1.089 154 R CB -0.250 29.801 30.300 -0.415 0.000 1.000 154 R HN 0.127 nan 8.270 nan 0.000 0.487 155 Y N 0.591 120.845 120.300 -0.077 0.000 2.314 155 Y HA 0.029 4.615 4.550 0.060 0.000 0.293 155 Y C 1.489 177.339 175.900 -0.083 0.000 1.129 155 Y CA 0.277 58.331 58.100 -0.077 0.000 1.201 155 Y CB -0.242 38.166 38.460 -0.088 0.000 0.999 155 Y HN -0.075 nan 8.280 nan 0.000 0.541 156 L N -0.013 121.188 121.223 -0.037 0.000 2.728 156 L HA 0.379 4.755 4.340 0.060 0.000 0.235 156 L C 2.001 178.854 176.870 -0.029 0.000 1.197 156 L CA -0.214 54.598 54.840 -0.048 0.000 0.992 156 L CB -1.244 40.742 42.059 -0.122 0.000 1.263 156 L HN 0.162 nan 8.230 nan 0.000 0.484 157 A N -0.055 122.750 122.820 -0.025 0.000 1.892 157 A HA -0.151 4.206 4.320 0.060 0.000 0.218 157 A C 1.854 179.442 177.584 0.006 0.000 1.188 157 A CA 1.655 53.685 52.037 -0.013 0.000 0.631 157 A CB -0.525 18.468 19.000 -0.011 0.000 0.822 157 A HN 0.396 nan 8.150 nan 0.000 0.447 158 L N -0.569 120.662 121.223 0.012 0.000 2.653 158 L HA 0.111 4.487 4.340 0.060 0.000 0.232 158 L C -0.163 176.719 176.870 0.019 0.000 1.169 158 L CA -0.720 54.130 54.840 0.017 0.000 0.951 158 L CB -0.385 41.685 42.059 0.018 0.000 1.181 158 L HN 0.310 nan 8.230 nan 0.000 0.460 159 C N -0.129 119.182 119.300 0.019 0.000 2.358 159 C HA 0.262 4.758 4.460 0.060 0.000 0.354 159 C C 0.803 175.811 174.990 0.031 0.000 1.183 159 C CA -0.771 58.263 59.018 0.025 0.000 2.150 159 C CB 1.730 29.487 27.740 0.027 0.000 2.361 159 C HN 0.325 nan 8.230 nan 0.000 0.535 160 E N 1.608 121.830 120.200 0.036 0.000 2.046 160 E HA 0.355 4.741 4.350 0.060 0.000 0.279 160 E C -0.910 175.724 176.600 0.057 0.000 0.989 160 E CA -0.143 56.281 56.400 0.040 0.000 0.798 160 E CB 0.412 30.132 29.700 0.034 0.000 1.086 160 E HN 0.530 nan 8.360 nan 0.000 0.399 161 I N 5.104 125.717 120.570 0.072 0.000 2.363 161 I HA 0.001 4.207 4.170 0.060 0.000 0.292 161 I C 1.047 177.217 176.117 0.088 0.000 1.075 161 I CA 0.209 61.576 61.300 0.111 0.000 1.333 161 I CB 0.809 38.907 38.000 0.164 0.000 1.415 161 I HN 0.659 nan 8.210 nan 0.000 0.502 162 E N 3.605 123.853 120.200 0.080 0.000 2.170 162 E HA -0.020 4.366 4.350 0.060 0.000 0.191 162 E C 0.292 176.919 176.600 0.046 0.000 0.981 162 E CA 0.455 56.887 56.400 0.053 0.000 0.830 162 E CB 0.301 30.028 29.700 0.045 0.000 0.775 162 E HN 0.742 nan 8.360 nan 0.000 0.470 163 S N -0.811 114.924 115.700 0.058 0.000 2.567 163 S HA 0.498 5.005 4.470 0.060 0.000 0.270 163 S C -1.096 173.505 174.600 0.002 0.000 1.152 163 S CA -1.078 57.138 58.200 0.026 0.000 0.835 163 S CB 2.007 65.213 63.200 0.011 0.000 1.115 163 S HN -0.097 nan 8.310 nan 0.000 0.459 164 V N 1.502 121.384 119.914 -0.053 0.000 2.577 164 V HA 0.610 4.766 4.120 0.060 0.000 0.303 164 V C -0.810 175.216 176.094 -0.114 0.000 1.042 164 V CA -0.614 61.579 62.300 -0.179 0.000 0.872 164 V CB 1.774 33.452 31.823 -0.242 0.000 0.998 164 V HN 0.929 nan 8.190 nan 0.000 0.423 165 K N 2.752 123.066 120.400 -0.143 0.000 2.376 165 K HA 0.821 5.177 4.320 0.060 0.000 0.257 165 K C 0.024 176.491 176.600 -0.221 0.000 0.939 165 K CA -0.382 55.827 56.287 -0.130 0.000 0.809 165 K CB 2.423 34.878 32.500 -0.075 0.000 1.121 165 K HN 0.949 nan 8.250 nan 0.000 0.425 166 G N 1.884 110.435 108.800 -0.415 0.000 2.663 166 G HA2 0.553 4.549 3.960 0.060 0.000 0.299 166 G HA3 0.553 4.549 3.960 0.060 0.000 0.299 166 G C -1.453 172.948 174.900 -0.831 0.000 1.372 166 G CA -0.742 43.950 45.100 -0.679 0.000 0.781 166 G HN 0.443 nan 8.290 nan 0.000 0.491 167 I N 1.008 121.131 120.570 -0.746 0.000 2.359 167 I HA 0.312 4.518 4.170 0.060 0.000 0.284 167 I C -0.597 175.266 176.117 -0.423 0.000 1.018 167 I CA -0.426 60.610 61.300 -0.441 0.000 1.173 167 I CB 1.186 39.089 38.000 -0.162 0.000 1.326 167 I HN 0.317 nan 8.210 nan 0.000 0.462 168 F N 3.607 123.554 119.950 -0.005 0.000 2.654 168 F HA 0.281 4.847 4.527 0.065 0.000 0.303 168 F C 0.727 176.529 175.800 0.004 0.000 1.099 168 F CA -0.432 57.566 58.000 -0.003 0.000 1.270 168 F CB 0.032 39.028 39.000 -0.008 0.000 1.024 168 F HN 0.370 nan 8.300 nan 0.000 0.548 169 N N 0.243 119.024 118.700 0.135 0.000 2.549 169 N HA 0.182 4.959 4.740 0.060 0.000 0.281 169 N C 1.075 176.627 175.510 0.070 0.000 1.084 169 N CA 0.165 53.274 53.050 0.098 0.000 0.862 169 N CB 1.704 40.237 38.487 0.077 0.000 1.333 169 N HN 0.245 nan 8.380 nan 0.000 0.523 170 G N 1.661 110.492 108.800 0.052 0.000 2.442 170 G HA2 -0.235 3.761 3.960 0.060 0.000 0.219 170 G HA3 -0.235 3.761 3.960 0.060 0.000 0.219 170 G C 1.120 176.027 174.900 0.012 0.000 1.141 170 G CA 1.326 46.429 45.100 0.005 0.000 0.763 170 G HN 0.570 nan 8.290 nan 0.000 0.554 171 T N 0.344 114.924 114.554 0.043 0.000 2.708 171 T HA -0.174 4.212 4.350 0.060 0.000 0.266 171 T C 2.482 177.297 174.700 0.191 0.000 1.037 171 T CA 1.373 63.542 62.100 0.115 0.000 1.146 171 T CB -0.508 68.449 68.868 0.147 0.000 0.865 171 T HN 0.369 nan 8.240 nan 0.000 0.435 172 C N 1.345 120.736 119.300 0.152 0.000 2.425 172 C HA -0.017 4.479 4.460 0.060 0.000 0.277 172 C C 2.765 177.841 174.990 0.143 0.000 1.280 172 C CA 0.394 59.505 59.018 0.155 0.000 1.744 172 C CB -1.404 26.401 27.740 0.110 0.000 1.989 172 C HN 0.602 nan 8.230 nan 0.000 0.491 173 N N -0.240 118.529 118.700 0.115 0.000 2.142 173 N HA -0.163 4.613 4.740 0.060 0.000 0.186 173 N C 1.593 177.170 175.510 0.112 0.000 1.023 173 N CA 1.311 54.419 53.050 0.098 0.000 0.852 173 N CB -0.401 38.127 38.487 0.068 0.000 0.998 173 N HN 0.639 nan 8.380 nan 0.000 0.424 174 Y N 0.793 121.105 120.300 0.019 0.000 2.145 174 Y HA -0.070 4.518 4.550 0.064 0.000 0.286 174 Y C 1.905 177.853 175.900 0.079 0.000 1.145 174 Y CA 1.533 59.650 58.100 0.029 0.000 1.148 174 Y CB -0.282 38.169 38.460 -0.014 0.000 0.981 174 Y HN 0.093 nan 8.280 nan 0.000 0.507 175 I N -0.252 120.417 120.570 0.165 0.000 2.226 175 I HA -0.344 3.862 4.170 0.060 0.000 0.245 175 I C 2.276 178.411 176.117 0.030 0.000 1.100 175 I CA 1.420 62.783 61.300 0.106 0.000 1.374 175 I CB -0.428 37.720 38.000 0.245 0.000 1.057 175 I HN 0.278 nan 8.210 nan 0.000 0.413 176 L N -0.332 120.954 121.223 0.104 0.000 2.027 176 L HA -0.175 4.202 4.340 0.060 0.000 0.206 176 L C 2.692 179.532 176.870 -0.050 0.000 1.074 176 L CA 1.179 56.131 54.840 0.188 0.000 0.745 176 L CB -0.601 41.640 42.059 0.303 0.000 0.898 176 L HN 0.151 nan 8.230 nan 0.000 0.433 177 S N -0.734 114.918 115.700 -0.080 0.000 2.370 177 S HA -0.151 4.355 4.470 0.060 0.000 0.226 177 S C 1.282 175.714 174.600 -0.281 0.000 1.033 177 S CA 0.799 58.906 58.200 -0.154 0.000 1.011 177 S CB -0.226 62.907 63.200 -0.111 0.000 0.852 177 S HN 0.219 nan 8.310 nan 0.000 0.457 181 E N 0.821 120.855 120.200 -0.276 0.000 2.051 181 E HA -0.098 4.288 4.350 0.060 0.000 0.189 181 E C 1.284 177.803 176.600 -0.136 0.000 0.979 181 E CA 1.342 57.643 56.400 -0.164 0.000 0.803 181 E CB 0.073 29.691 29.700 -0.137 0.000 0.761 181 E HN 0.352 nan 8.360 nan 0.000 0.451 182 E N -0.172 119.939 120.200 -0.148 0.000 2.230 182 E HA 0.020 4.406 4.350 0.060 0.000 0.192 182 E C -0.000 176.532 176.600 -0.113 0.000 0.987 182 E CA -0.059 56.272 56.400 -0.115 0.000 0.841 182 E CB 0.316 29.953 29.700 -0.105 0.000 0.783 182 E HN 0.096 nan 8.360 nan 0.000 0.481 183 R N 0.198 120.619 120.500 -0.131 0.000 3.336 183 R HA -0.172 4.205 4.340 0.060 0.000 0.260 183 R C -0.870 175.389 176.300 -0.067 0.000 1.032 183 R CA 0.557 56.607 56.100 -0.083 0.000 0.693 183 R CB -2.300 27.971 30.300 -0.048 0.000 1.134 183 R HN 0.200 nan 8.270 nan 0.000 0.433 184 L N 0.043 121.217 121.223 -0.083 0.000 2.319 184 L HA 0.570 4.947 4.340 0.060 0.000 0.267 184 L C -1.851 175.016 176.870 -0.006 0.000 1.011 184 L CA -2.387 52.392 54.840 -0.101 0.000 0.818 184 L CB 1.548 43.443 42.059 -0.272 0.000 1.316 184 L HN -0.173 nan 8.230 nan 0.000 0.432 185 P HA -0.089 nan 4.420 nan 0.000 0.268 185 P C 0.056 177.448 177.300 0.154 0.000 1.208 185 P CA 0.042 63.206 63.100 0.107 0.000 0.777 185 P CB 0.346 32.106 31.700 0.099 0.000 0.875 186 Y N 2.340 122.695 120.300 0.091 0.000 2.114 186 Y HA -0.345 4.240 4.550 0.059 0.000 0.282 186 Y C 2.540 178.503 175.900 0.106 0.000 1.165 186 Y CA 2.989 61.148 58.100 0.099 0.000 1.148 186 Y CB -1.081 37.432 38.460 0.088 0.000 0.972 186 Y HN 0.475 nan 8.280 nan 0.000 0.504 187 E N 0.051 120.253 120.200 0.002 0.000 2.097 187 E HA -0.322 4.064 4.350 0.060 0.000 0.196 187 E C 2.217 178.762 176.600 -0.092 0.000 1.000 187 E CA 1.841 58.196 56.400 -0.075 0.000 0.804 187 E CB -1.486 28.255 29.700 0.069 0.000 0.740 187 E HN 0.816 nan 8.360 nan 0.000 0.454 188 H N -0.041 118.978 119.070 -0.085 0.000 2.357 188 H HA -0.010 4.582 4.556 0.061 0.000 0.301 188 H C 2.125 177.406 175.328 -0.077 0.000 1.082 188 H CA 1.608 57.619 56.048 -0.062 0.000 1.342 188 H CB -0.020 29.726 29.762 -0.027 0.000 1.389 188 H HN 0.337 nan 8.280 nan 0.000 0.511 189 I N 1.022 121.654 120.570 0.104 0.000 2.315 189 I HA -0.216 3.990 4.170 0.060 0.000 0.248 189 I C 2.746 178.845 176.117 -0.029 0.000 1.117 189 I CA 0.507 61.847 61.300 0.068 0.000 1.404 189 I CB -1.149 36.875 38.000 0.040 0.000 1.071 189 I HN 0.236 nan 8.210 nan 0.000 0.419 190 L N 1.508 122.597 121.223 -0.223 0.000 2.046 190 L HA -0.202 4.175 4.340 0.060 0.000 0.208 190 L C 2.605 179.404 176.870 -0.119 0.000 1.077 190 L CA 1.877 56.578 54.840 -0.230 0.000 0.747 190 L CB -0.721 41.037 42.059 -0.502 0.000 0.896 190 L HN -0.049 nan 8.230 nan 0.000 0.432 191 K N -0.419 119.888 120.400 -0.155 0.000 2.097 191 K HA -0.136 4.220 4.320 0.060 0.000 0.206 191 K C 1.999 178.522 176.600 -0.127 0.000 1.049 191 K CA 1.586 57.784 56.287 -0.148 0.000 0.933 191 K CB -0.643 31.733 32.500 -0.206 0.000 0.717 191 K HN 0.664 nan 8.250 nan 0.000 0.442 192 E N 0.233 120.372 120.200 -0.103 0.000 2.047 192 E HA -0.109 4.277 4.350 0.060 0.000 0.191 192 E C 2.336 178.933 176.600 -0.005 0.000 0.987 192 E CA 1.068 57.453 56.400 -0.025 0.000 0.799 192 E CB -0.354 29.400 29.700 0.091 0.000 0.752 192 E HN 0.455 nan 8.360 nan 0.000 0.449 193 A N 1.349 124.226 122.820 0.096 0.000 1.948 193 A HA -0.302 4.054 4.320 0.060 0.000 0.220 193 A C 2.065 179.598 177.584 -0.084 0.000 1.177 193 A CA 1.708 53.790 52.037 0.076 0.000 0.636 193 A CB -0.494 18.648 19.000 0.237 0.000 0.815 193 A HN 0.209 nan 8.150 nan 0.000 0.449 194 Q N -1.365 118.398 119.800 -0.062 0.000 2.049 194 Q HA -0.080 4.296 4.340 0.060 0.000 0.198 194 Q C 2.449 178.375 176.000 -0.124 0.000 0.971 194 Q CA 1.706 57.464 55.803 -0.075 0.000 0.833 194 Q CB -0.384 28.323 28.738 -0.051 0.000 0.896 194 Q HN 0.827 nan 8.270 nan 0.000 0.434 195 E N 1.132 121.253 120.200 -0.132 0.000 2.085 195 E HA -0.170 4.216 4.350 0.060 0.000 0.194 195 E C 1.769 178.243 176.600 -0.210 0.000 0.994 195 E CA 1.244 57.560 56.400 -0.140 0.000 0.801 195 E CB -0.726 28.904 29.700 -0.117 0.000 0.743 195 E HN 0.146 nan 8.360 nan 0.000 0.453 196 L N -0.857 120.162 121.223 -0.340 0.000 2.362 196 L HA 0.144 4.520 4.340 0.060 0.000 0.219 196 L C 2.280 178.782 176.870 -0.613 0.000 1.134 196 L CA 1.711 56.197 54.840 -0.591 0.000 0.807 196 L CB -0.849 40.557 42.059 -1.088 0.000 0.927 196 L HN 0.701 nan 8.230 nan 0.000 0.447 197 G N -1.931 106.636 108.800 -0.388 0.000 2.175 197 G HA2 -0.353 3.643 3.960 0.060 0.000 0.244 197 G HA3 -0.353 3.643 3.960 0.060 0.000 0.244 197 G C 0.686 175.545 174.900 -0.068 0.000 0.982 197 G CA 0.356 45.340 45.100 -0.194 0.000 0.641 197 G HN 0.268 nan 8.290 nan 0.000 0.527 198 Y N 0.383 120.621 120.300 -0.103 0.000 2.314 198 Y HA 0.509 5.095 4.550 0.060 0.000 0.293 198 Y C 1.965 177.856 175.900 -0.015 0.000 1.129 198 Y CA 0.530 58.578 58.100 -0.087 0.000 1.201 198 Y CB -0.351 37.999 38.460 -0.183 0.000 0.999 198 Y HN 0.715 nan 8.280 nan 0.000 0.541 199 A N 0.055 122.954 122.820 0.130 0.000 2.365 199 A HA 0.522 4.879 4.320 0.060 0.000 0.318 199 A C -0.216 177.402 177.584 0.057 0.000 1.091 199 A CA -0.767 51.336 52.037 0.109 0.000 0.763 199 A CB 0.968 20.040 19.000 0.119 0.000 1.248 199 A HN 0.224 nan 8.150 nan 0.000 0.442 200 E N 0.593 120.830 120.200 0.062 0.000 2.376 200 E HA 0.403 4.789 4.350 0.060 0.000 0.254 200 E C 1.378 177.996 176.600 0.031 0.000 1.213 200 E CA 0.124 56.544 56.400 0.034 0.000 0.945 200 E CB 0.668 30.385 29.700 0.028 0.000 1.057 200 E HN 0.740 nan 8.360 nan 0.000 0.479 201 A N 1.058 123.887 122.820 0.016 0.000 1.948 201 A HA -0.178 4.178 4.320 0.060 0.000 0.220 201 A C 0.885 178.488 177.584 0.031 0.000 1.177 201 A CA 1.745 53.791 52.037 0.015 0.000 0.636 201 A CB -0.267 18.736 19.000 0.006 0.000 0.815 201 A HN 0.570 nan 8.150 nan 0.000 0.449 202 D N -1.204 119.219 120.400 0.039 0.000 2.472 202 D HA 0.336 5.012 4.640 0.060 0.000 0.234 202 D C -1.919 174.431 176.300 0.083 0.000 1.088 202 D CA -2.152 51.882 54.000 0.057 0.000 0.882 202 D CB 1.250 42.077 40.800 0.045 0.000 1.037 202 D HN 0.101 nan 8.370 nan 0.000 0.520 203 P HA 0.011 nan 4.420 nan 0.000 0.255 203 P C 1.241 178.646 177.300 0.175 0.000 1.248 203 P CA -0.002 63.184 63.100 0.143 0.000 0.807 203 P CB 0.557 32.346 31.700 0.148 0.000 1.150 204 S N 0.118 115.914 115.700 0.159 0.000 2.381 204 S HA -0.270 4.237 4.470 0.060 0.000 0.230 204 S C 1.872 176.585 174.600 0.188 0.000 1.052 204 S CA 1.310 59.603 58.200 0.155 0.000 1.068 204 S CB -1.149 62.127 63.200 0.127 0.000 0.918 204 S HN 0.149 nan 8.310 nan 0.000 0.448 205 Y N 2.057 122.397 120.300 0.067 0.000 2.193 205 Y HA -0.167 4.420 4.550 0.061 0.000 0.285 205 Y C 2.013 177.964 175.900 0.085 0.000 1.166 205 Y CA 2.263 60.403 58.100 0.067 0.000 1.181 205 Y CB -0.415 38.078 38.460 0.055 0.000 0.976 205 Y HN 0.376 nan 8.280 nan 0.000 0.520 206 D N -0.853 119.666 120.400 0.199 0.000 2.165 206 D HA -0.126 4.550 4.640 0.060 0.000 0.213 206 D C 2.356 178.717 176.300 0.101 0.000 0.983 206 D CA 2.014 56.086 54.000 0.121 0.000 0.881 206 D CB -0.915 39.989 40.800 0.173 0.000 1.028 206 D HN 0.340 nan 8.370 nan 0.000 0.457 207 V N 0.057 120.057 119.914 0.144 0.000 2.759 207 V HA -0.065 4.091 4.120 0.060 0.000 0.256 207 V C 1.340 177.475 176.094 0.069 0.000 1.080 207 V CA 1.386 63.769 62.300 0.138 0.000 1.101 207 V CB -0.433 31.530 31.823 0.234 0.000 0.698 207 V HN -0.024 nan 8.190 nan 0.000 0.477 208 E N 0.998 121.236 120.200 0.063 0.000 2.479 208 E HA 0.244 4.630 4.350 0.060 0.000 0.193 208 E C 1.788 178.405 176.600 0.028 0.000 1.049 208 E CA 0.672 57.095 56.400 0.038 0.000 0.870 208 E CB 0.198 29.930 29.700 0.054 0.000 0.944 208 E HN 0.919 nan 8.360 nan 0.000 0.492 209 G N 1.704 110.515 108.800 0.018 0.000 2.148 209 G HA2 -0.280 3.716 3.960 0.060 0.000 0.254 209 G HA3 -0.280 3.716 3.960 0.060 0.000 0.254 209 G C 1.033 175.929 174.900 -0.007 0.000 0.981 209 G CA 0.427 45.528 45.100 0.002 0.000 0.670 209 G HN 0.274 nan 8.290 nan 0.000 0.528 210 I N 0.932 121.482 120.570 -0.035 0.000 2.202 210 I HA -0.066 4.140 4.170 0.060 0.000 0.242 210 I C 2.374 178.364 176.117 -0.212 0.000 1.091 210 I CA 2.175 63.453 61.300 -0.037 0.000 1.368 210 I CB -1.151 36.802 38.000 -0.079 0.000 1.058 210 I HN 0.311 nan 8.210 nan 0.000 0.410 211 D N 1.078 121.156 120.400 -0.537 0.000 2.116 211 D HA -0.179 4.497 4.640 0.060 0.000 0.193 211 D C 2.188 178.408 176.300 -0.134 0.000 0.998 211 D CA 1.883 55.557 54.000 -0.544 0.000 0.836 211 D CB 0.117 40.611 40.800 -0.510 0.000 0.951 211 D HN 0.270 nan 8.370 nan 0.000 0.449 212 A N 0.259 123.056 122.820 -0.038 0.000 1.933 212 A HA 0.022 4.379 4.320 0.060 0.000 0.218 212 A C 2.357 179.996 177.584 0.091 0.000 1.175 212 A CA 2.262 54.354 52.037 0.092 0.000 0.628 212 A CB -1.041 18.013 19.000 0.090 0.000 0.814 212 A HN 0.356 nan 8.150 nan 0.000 0.444 213 A N -0.320 122.522 122.820 0.036 0.000 1.898 213 A HA 0.037 4.393 4.320 0.060 0.000 0.216 213 A C 2.150 179.762 177.584 0.047 0.000 1.181 213 A CA 1.316 53.345 52.037 -0.012 0.000 0.620 213 A CB -0.573 18.361 19.000 -0.110 0.000 0.819 213 A HN 0.459 nan 8.150 nan 0.000 0.442 214 L N -0.536 120.784 121.223 0.161 0.000 2.012 214 L HA -0.260 4.116 4.340 0.060 0.000 0.210 214 L C 2.615 179.524 176.870 0.065 0.000 1.073 214 L CA 2.019 56.959 54.840 0.167 0.000 0.748 214 L CB -0.472 41.660 42.059 0.122 0.000 0.891 214 L HN 0.346 nan 8.230 nan 0.000 0.431 215 K N -0.411 119.996 120.400 0.011 0.000 2.057 215 K HA -0.211 4.145 4.320 0.060 0.000 0.207 215 K C 2.014 178.524 176.600 -0.152 0.000 1.049 215 K CA 1.176 57.405 56.287 -0.096 0.000 0.931 215 K CB -0.315 32.082 32.500 -0.172 0.000 0.714 215 K HN 0.073 nan 8.250 nan 0.000 0.440 216 L N 1.004 122.202 121.223 -0.042 0.000 2.046 216 L HA -0.161 4.216 4.340 0.060 0.000 0.208 216 L C 1.956 178.798 176.870 -0.047 0.000 1.077 216 L CA 1.499 56.339 54.840 -0.000 0.000 0.747 216 L CB -0.302 41.790 42.059 0.055 0.000 0.896 216 L HN -0.090 nan 8.230 nan 0.000 0.432 217 V N -0.219 119.670 119.914 -0.042 0.000 2.343 217 V HA -0.312 3.844 4.120 0.060 0.000 0.247 217 V C 2.510 178.547 176.094 -0.095 0.000 1.051 217 V CA 2.129 64.395 62.300 -0.056 0.000 1.036 217 V CB -0.503 31.323 31.823 0.005 0.000 0.654 217 V HN 0.424 nan 8.190 nan 0.000 0.451 218 I N -0.428 120.119 120.570 -0.038 0.000 2.179 218 I HA -0.254 3.952 4.170 0.060 0.000 0.242 218 I C 2.312 178.413 176.117 -0.025 0.000 1.088 218 I CA 1.836 63.145 61.300 0.015 0.000 1.357 218 I CB -0.314 37.760 38.000 0.122 0.000 1.051 218 I HN 0.232 nan 8.210 nan 0.000 0.409 219 I N 0.778 121.319 120.570 -0.049 0.000 2.179 219 I HA -0.304 3.902 4.170 0.060 0.000 0.242 219 I C 2.851 178.940 176.117 -0.046 0.000 1.088 219 I CA 1.361 62.641 61.300 -0.032 0.000 1.357 219 I CB -0.528 37.421 38.000 -0.086 0.000 1.051 219 I HN 0.197 nan 8.210 nan 0.000 0.409 220 A N 1.112 123.881 122.820 -0.086 0.000 1.873 220 A HA -0.258 4.098 4.320 0.060 0.000 0.218 220 A C 2.121 179.603 177.584 -0.170 0.000 1.193 220 A CA 2.156 54.135 52.037 -0.097 0.000 0.629 220 A CB -0.875 18.064 19.000 -0.101 0.000 0.826 220 A HN 0.457 nan 8.150 nan 0.000 0.447 221 N N -0.643 117.849 118.700 -0.347 0.000 2.166 221 N HA -0.115 4.662 4.740 0.060 0.000 0.186 221 N C 1.713 176.948 175.510 -0.457 0.000 1.019 221 N CA 1.875 54.547 53.050 -0.630 0.000 0.856 221 N CB -0.507 37.090 38.487 -1.484 0.000 0.993 221 N HN 0.516 nan 8.380 nan 0.000 0.426 222 T N 2.091 116.512 114.554 -0.222 0.000 2.788 222 T HA -0.069 4.317 4.350 0.060 0.000 0.268 222 T C 1.856 176.609 174.700 0.089 0.000 1.044 222 T CA 0.764 62.947 62.100 0.137 0.000 1.139 222 T CB -0.134 68.888 68.868 0.257 0.000 0.867 222 T HN 0.460 nan 8.240 nan 0.000 0.454 223 I N -1.516 119.078 120.570 0.040 0.000 3.812 223 I HA 0.497 4.703 4.170 0.060 0.000 0.320 223 I C 1.356 177.491 176.117 0.029 0.000 1.276 223 I CA 0.183 61.517 61.300 0.056 0.000 1.164 223 I CB -0.398 37.654 38.000 0.087 0.000 1.009 223 I HN 0.279 nan 8.210 nan 0.000 0.431 224 G N 1.217 110.019 108.800 0.003 0.000 2.157 224 G HA2 -0.204 3.793 3.960 0.060 0.000 0.239 224 G HA3 -0.204 3.793 3.960 0.060 0.000 0.239 224 G C 0.058 174.944 174.900 -0.024 0.000 0.982 224 G CA 0.014 45.115 45.100 0.003 0.000 0.650 224 G HN 0.292 nan 8.290 nan 0.000 0.527 225 V N 1.518 121.401 119.914 -0.053 0.000 2.320 225 V HA 0.664 4.821 4.120 0.060 0.000 0.265 225 V C 0.991 177.027 176.094 -0.096 0.000 1.048 225 V CA 0.011 62.276 62.300 -0.059 0.000 0.865 225 V CB 0.598 32.392 31.823 -0.049 0.000 1.043 225 V HN 0.786 nan 8.190 nan 0.000 0.474 226 K N 3.205 123.558 120.400 -0.078 0.000 2.472 226 K HA 0.628 4.984 4.320 0.060 0.000 0.280 226 K C 0.153 176.704 176.600 -0.080 0.000 1.028 226 K CA 0.625 56.860 56.287 -0.085 0.000 1.045 226 K CB 0.362 32.825 32.500 -0.061 0.000 0.902 226 K HN 1.377 nan 8.250 nan 0.000 0.478 227 A N 1.789 124.553 122.820 -0.094 0.000 2.547 227 A HA 0.755 5.111 4.320 0.060 0.000 0.297 227 A C -0.146 177.411 177.584 -0.046 0.000 1.056 227 A CA 0.032 52.026 52.037 -0.072 0.000 0.688 227 A CB 1.253 20.199 19.000 -0.090 0.000 1.282 227 A HN 1.559 nan 8.150 nan 0.000 0.400 228 S N 0.459 116.149 115.700 -0.018 0.000 2.704 228 S HA 0.536 5.042 4.470 0.060 0.000 0.305 228 S C 0.658 175.282 174.600 0.040 0.000 1.107 228 S CA -0.372 57.846 58.200 0.031 0.000 0.993 228 S CB 0.724 63.950 63.200 0.044 0.000 1.110 228 S HN 1.031 nan 8.310 nan 0.000 0.534 229 Y N 1.781 122.078 120.300 -0.006 0.000 2.207 229 Y HA -0.180 4.406 4.550 0.061 0.000 0.287 229 Y C 2.476 178.372 175.900 -0.006 0.000 1.156 229 Y CA 2.404 60.501 58.100 -0.005 0.000 1.182 229 Y CB -0.322 38.141 38.460 0.005 0.000 0.979 229 Y HN 0.931 nan 8.280 nan 0.000 0.521 230 E N -1.300 118.984 120.200 0.139 0.000 2.338 230 E HA -0.181 4.205 4.350 0.060 0.000 0.197 230 E C 1.060 177.648 176.600 -0.019 0.000 1.007 230 E CA 1.271 57.718 56.400 0.079 0.000 0.849 230 E CB -0.270 29.479 29.700 0.082 0.000 0.774 230 E HN 0.464 nan 8.360 nan 0.000 0.506 231 D N 1.110 121.478 120.400 -0.053 0.000 2.323 231 D HA 0.008 4.685 4.640 0.060 0.000 0.209 231 D C 0.347 176.580 176.300 -0.112 0.000 0.973 231 D CA 0.359 54.318 54.000 -0.069 0.000 0.874 231 D CB 0.382 41.147 40.800 -0.058 0.000 0.930 231 D HN 0.051 nan 8.370 nan 0.000 0.521 232 V N 1.750 121.546 119.914 -0.197 0.000 2.530 232 V HA 0.086 4.242 4.120 0.060 0.000 0.282 232 V C 0.541 176.522 176.094 -0.189 0.000 1.048 232 V CA -0.434 61.730 62.300 -0.226 0.000 0.997 232 V CB 1.413 33.011 31.823 -0.375 0.000 0.987 232 V HN -0.079 nan 8.190 nan 0.000 0.477 233 E N 3.208 123.331 120.200 -0.128 0.000 2.089 233 E HA 0.388 4.774 4.350 0.060 0.000 0.284 233 E C -1.056 175.486 176.600 -0.098 0.000 1.023 233 E CA -0.322 56.022 56.400 -0.093 0.000 0.819 233 E CB 1.586 31.245 29.700 -0.069 0.000 1.076 233 E HN 0.499 nan 8.360 nan 0.000 0.396 234 V N 3.553 123.415 119.914 -0.086 0.000 2.398 234 V HA 0.355 4.511 4.120 0.060 0.000 0.286 234 V C 0.016 176.089 176.094 -0.035 0.000 1.026 234 V CA -0.522 61.739 62.300 -0.065 0.000 0.868 234 V CB 1.739 33.535 31.823 -0.045 0.000 0.982 234 V HN 0.636 nan 8.190 nan 0.000 0.443 235 T N 3.517 118.049 114.554 -0.038 0.000 2.921 235 T HA 0.617 5.004 4.350 0.060 0.000 0.297 235 T C 0.447 175.126 174.700 -0.034 0.000 1.013 235 T CA -0.227 61.851 62.100 -0.037 0.000 0.990 235 T CB 1.793 70.631 68.868 -0.050 0.000 1.023 235 T HN 0.908 nan 8.240 nan 0.000 0.447 236 G N 0.952 109.733 108.800 -0.031 0.000 2.510 236 G HA2 0.559 4.555 3.960 0.060 0.000 0.280 236 G HA3 0.559 4.555 3.960 0.060 0.000 0.280 236 G C 0.813 175.682 174.900 -0.052 0.000 1.386 236 G CA -0.725 44.358 45.100 -0.029 0.000 1.047 236 G HN 0.886 nan 8.290 nan 0.000 0.527 237 I N -2.636 117.901 120.570 -0.055 0.000 4.082 237 I HA 0.203 4.410 4.170 0.060 0.000 0.337 237 I C 1.975 177.970 176.117 -0.204 0.000 1.352 237 I CA 0.689 61.947 61.300 -0.069 0.000 1.097 237 I CB 0.506 38.526 38.000 0.033 0.000 1.048 237 I HN 0.410 nan 8.210 nan 0.000 0.393 238 T N -1.863 112.490 114.554 -0.336 0.000 3.051 238 T HA -0.011 4.375 4.350 0.060 0.000 0.269 238 T C 1.401 175.852 174.700 -0.415 0.000 1.127 238 T CA 0.885 62.574 62.100 -0.685 0.000 1.107 238 T CB -0.239 68.315 68.868 -0.524 0.000 0.898 238 T HN 0.409 nan 8.240 nan 0.000 0.517 239 Q N 0.419 120.091 119.800 -0.214 0.000 2.188 239 Q HA 0.364 4.740 4.340 0.060 0.000 0.212 239 Q C -0.202 175.746 176.000 -0.085 0.000 0.846 239 Q CA -0.159 55.571 55.803 -0.123 0.000 0.989 239 Q CB 0.456 29.138 28.738 -0.093 0.000 1.114 239 Q HN 0.515 nan 8.270 nan 0.000 0.488 240 I N 2.372 122.896 120.570 -0.077 0.000 2.342 240 I HA 0.189 4.395 4.170 0.060 0.000 0.291 240 I C 0.834 176.992 176.117 0.069 0.000 1.010 240 I CA 0.013 61.288 61.300 -0.042 0.000 1.308 240 I CB 0.935 38.904 38.000 -0.051 0.000 1.400 240 I HN -0.048 nan 8.210 nan 0.000 0.488 241 T N 3.546 118.143 114.554 0.071 0.000 2.942 241 T HA 0.491 4.878 4.350 0.060 0.000 0.289 241 T C -2.077 172.762 174.700 0.232 0.000 1.044 241 T CA -1.916 60.267 62.100 0.139 0.000 1.023 241 T CB 2.081 70.995 68.868 0.076 0.000 1.123 241 T HN 0.196 nan 8.240 nan 0.000 0.512 242 P HA -0.101 nan 4.420 nan 0.000 0.216 242 P C 1.395 178.814 177.300 0.197 0.000 1.150 242 P CA 0.994 64.231 63.100 0.227 0.000 0.843 242 P CB 0.131 31.894 31.700 0.105 0.000 0.787 243 E N -0.073 120.197 120.200 0.116 0.000 2.110 243 E HA -0.150 4.236 4.350 0.060 0.000 0.193 243 E C 1.931 178.565 176.600 0.056 0.000 0.988 243 E CA 1.445 57.889 56.400 0.074 0.000 0.804 243 E CB -1.093 28.633 29.700 0.042 0.000 0.745 243 E HN 0.077 nan 8.360 nan 0.000 0.458 244 A N -0.392 122.443 122.820 0.026 0.000 1.902 244 A HA -0.140 4.217 4.320 0.060 0.000 0.217 244 A C 2.063 179.593 177.584 -0.091 0.000 1.181 244 A CA 1.419 53.410 52.037 -0.076 0.000 0.623 244 A CB -0.935 17.961 19.000 -0.173 0.000 0.818 244 A HN 0.358 nan 8.150 nan 0.000 0.443 245 F N -0.413 119.543 119.950 0.009 0.000 2.234 245 F HA -0.146 4.412 4.527 0.051 0.000 0.299 245 F C 2.594 178.421 175.800 0.045 0.000 1.087 245 F CA 1.730 59.745 58.000 0.026 0.000 1.340 245 F CB -0.304 38.718 39.000 0.037 0.000 1.031 245 F HN 0.300 nan 8.300 nan 0.000 0.500 246 Q N 0.875 120.801 119.800 0.210 0.000 2.046 246 Q HA -0.137 4.240 4.340 0.060 0.000 0.200 246 Q C 2.289 178.348 176.000 0.100 0.000 0.975 246 Q CA 2.351 58.238 55.803 0.140 0.000 0.836 246 Q CB -0.595 28.202 28.738 0.097 0.000 0.896 246 Q HN 0.348 nan 8.270 nan 0.000 0.428 247 V N -1.535 118.414 119.914 0.058 0.000 2.515 247 V HA 0.007 4.163 4.120 0.060 0.000 0.250 247 V C 2.137 178.251 176.094 0.035 0.000 1.058 247 V CA 1.662 63.981 62.300 0.032 0.000 1.064 247 V CB -1.459 30.363 31.823 -0.001 0.000 0.675 247 V HN 0.340 nan 8.190 nan 0.000 0.461 248 A N 0.824 123.654 122.820 0.017 0.000 1.898 248 A HA 0.162 4.519 4.320 0.060 0.000 0.216 248 A C 2.508 180.153 177.584 0.101 0.000 1.181 248 A CA 2.067 54.116 52.037 0.021 0.000 0.620 248 A CB -1.056 17.893 19.000 -0.084 0.000 0.819 248 A HN 0.927 nan 8.150 nan 0.000 0.442 249 A N 0.128 123.045 122.820 0.162 0.000 1.908 249 A HA -0.208 4.149 4.320 0.060 0.000 0.218 249 A C 1.832 179.562 177.584 0.243 0.000 1.181 249 A CA 1.696 53.920 52.037 0.311 0.000 0.627 249 A CB -0.611 18.596 19.000 0.345 0.000 0.818 249 A HN 0.641 nan 8.150 nan 0.000 0.445 250 E N -0.501 119.789 120.200 0.150 0.000 2.267 250 E HA -0.142 4.244 4.350 0.060 0.000 0.197 250 E C 0.748 177.408 176.600 0.099 0.000 0.998 250 E CA 0.937 57.402 56.400 0.108 0.000 0.830 250 E CB 0.038 29.783 29.700 0.075 0.000 0.751 250 E HN 0.348 nan 8.360 nan 0.000 0.491 251 K N -0.814 119.655 120.400 0.115 0.000 2.414 251 K HA 0.178 4.535 4.320 0.060 0.000 0.204 251 K C 0.697 177.256 176.600 -0.068 0.000 1.026 251 K CA 0.471 56.817 56.287 0.098 0.000 1.108 251 K CB 1.388 34.013 32.500 0.208 0.000 0.855 251 K HN 0.198 nan 8.250 nan 0.000 0.517 252 G N 1.098 109.862 108.800 -0.060 0.000 2.141 252 G HA2 -0.275 3.722 3.960 0.060 0.000 0.242 252 G HA3 -0.275 3.722 3.960 0.060 0.000 0.242 252 G C -0.472 173.897 174.900 -0.885 0.000 0.982 252 G CA -0.087 44.876 45.100 -0.228 0.000 0.662 252 G HN 0.253 nan 8.290 nan 0.000 0.527 253 Y N -0.344 119.541 120.300 -0.692 0.000 2.509 253 Y HA 0.770 5.371 4.550 0.085 0.000 0.341 253 Y C 0.780 176.083 175.900 -0.994 0.000 1.038 253 Y CA -0.087 57.513 58.100 -0.832 0.000 1.089 253 Y CB 2.115 40.327 38.460 -0.414 0.000 1.241 253 Y HN 0.147 nan 8.280 nan 0.000 0.468 254 T N 1.785 115.988 114.554 -0.584 0.000 2.870 254 T HA 0.757 5.143 4.350 0.060 0.000 0.277 254 T C -1.033 173.612 174.700 -0.093 0.000 1.000 254 T CA -0.579 61.436 62.100 -0.141 0.000 0.982 254 T CB 0.571 69.493 68.868 0.089 0.000 1.249 254 T HN 0.471 nan 8.240 nan 0.000 0.589 255 I N 1.810 122.367 120.570 -0.022 0.000 2.545 255 I HA 0.598 4.804 4.170 0.060 0.000 0.292 255 I C -0.207 175.910 176.117 -0.001 0.000 1.040 255 I CA -1.008 60.184 61.300 -0.179 0.000 1.068 255 I CB 1.836 39.482 38.000 -0.591 0.000 1.251 255 I HN 0.412 nan 8.210 nan 0.000 0.424 256 R N 3.828 124.308 120.500 -0.034 0.000 2.774 256 R HA 0.532 4.908 4.340 0.060 0.000 0.272 256 R C -1.468 174.815 176.300 -0.029 0.000 1.000 256 R CA -1.181 54.923 56.100 0.006 0.000 0.906 256 R CB 2.535 32.839 30.300 0.007 0.000 1.227 256 R HN 0.432 nan 8.270 nan 0.000 0.468 257 L N 3.125 124.338 121.223 -0.015 0.000 2.261 257 L HA 0.388 4.764 4.340 0.060 0.000 0.289 257 L C -0.743 176.084 176.870 -0.071 0.000 1.059 257 L CA 0.044 54.862 54.840 -0.036 0.000 0.816 257 L CB 0.336 42.390 42.059 -0.008 0.000 1.191 257 L HN 0.353 nan 8.230 nan 0.000 0.431 258 I N 5.153 125.670 120.570 -0.088 0.000 2.404 258 I HA 0.502 4.708 4.170 0.060 0.000 0.293 258 I C 0.214 176.259 176.117 -0.121 0.000 0.992 258 I CA -0.627 60.597 61.300 -0.126 0.000 1.149 258 I CB 1.402 39.339 38.000 -0.104 0.000 1.315 258 I HN 0.697 nan 8.210 nan 0.000 0.446 259 A N 5.890 128.605 122.820 -0.175 0.000 2.276 259 A HA 0.635 4.991 4.320 0.060 0.000 0.316 259 A C -0.195 177.346 177.584 -0.073 0.000 1.229 259 A CA -0.438 51.552 52.037 -0.079 0.000 0.851 259 A CB 0.866 19.905 19.000 0.065 0.000 1.165 259 A HN 0.790 nan 8.150 nan 0.000 0.513 260 E N 1.690 121.870 120.200 -0.034 0.000 2.275 260 E HA 0.526 4.912 4.350 0.060 0.000 0.270 260 E C -2.063 174.526 176.600 -0.019 0.000 0.882 260 E CA -0.570 55.810 56.400 -0.034 0.000 0.758 260 E CB 2.168 31.839 29.700 -0.049 0.000 1.195 260 E HN 0.603 nan 8.360 nan 0.000 0.419 261 V N 4.257 124.163 119.914 -0.012 0.000 2.443 261 V HA 0.734 4.890 4.120 0.060 0.000 0.293 261 V C -1.035 175.050 176.094 -0.015 0.000 1.021 261 V CA 0.223 62.513 62.300 -0.016 0.000 0.848 261 V CB 1.171 32.986 31.823 -0.012 0.000 0.998 261 V HN 0.816 nan 8.190 nan 0.000 0.424 262 S N 4.639 120.329 115.700 -0.017 0.000 2.819 262 S HA 0.467 4.973 4.470 0.060 0.000 0.299 262 S C 0.689 175.282 174.600 -0.012 0.000 1.192 262 S CA -0.009 58.185 58.200 -0.010 0.000 0.847 262 S CB 1.725 64.919 63.200 -0.012 0.000 1.224 262 S HN 0.697 nan 8.310 nan 0.000 0.537 263 R N 0.200 120.696 120.500 -0.008 0.000 2.073 263 R HA 0.103 4.479 4.340 0.060 0.000 0.229 263 R C 2.627 178.919 176.300 -0.014 0.000 1.120 263 R CA 2.448 58.542 56.100 -0.009 0.000 0.967 263 R CB -1.959 28.338 30.300 -0.004 0.000 0.862 263 R HN 0.929 nan 8.270 nan 0.000 0.436 264 E N 0.655 120.845 120.200 -0.016 0.000 2.158 264 E HA 0.108 4.494 4.350 0.060 0.000 0.191 264 E C 0.848 177.433 176.600 -0.026 0.000 0.982 264 E CA 1.261 57.649 56.400 -0.020 0.000 0.823 264 E CB -0.012 29.677 29.700 -0.019 0.000 0.766 264 E HN 0.664 nan 8.360 nan 0.000 0.468 265 K N -1.831 118.552 120.400 -0.028 0.000 2.482 265 K HA 0.717 5.073 4.320 0.060 0.000 0.257 265 K C -1.739 174.837 176.600 -0.039 0.000 0.969 265 K CA -1.016 55.250 56.287 -0.036 0.000 0.842 265 K CB 2.374 34.852 32.500 -0.038 0.000 1.359 265 K HN 0.130 nan 8.250 nan 0.000 0.441 266 L N 2.548 123.742 121.223 -0.049 0.000 2.595 266 L HA 0.331 4.707 4.340 0.060 0.000 0.259 266 L C -1.759 175.068 176.870 -0.072 0.000 1.033 266 L CA 0.016 54.821 54.840 -0.059 0.000 0.901 266 L CB 0.619 42.638 42.059 -0.066 0.000 1.151 266 L HN 0.697 nan 8.230 nan 0.000 0.453 267 K N 2.476 122.837 120.400 -0.065 0.000 2.556 267 K HA 0.856 5.212 4.320 0.060 0.000 0.274 267 K C -1.917 174.645 176.600 -0.064 0.000 0.966 267 K CA -1.005 55.238 56.287 -0.073 0.000 0.865 267 K CB 2.436 34.896 32.500 -0.067 0.000 1.444 267 K HN 0.021 nan 8.250 nan 0.000 0.433 268 V N 1.600 121.473 119.914 -0.069 0.000 2.483 268 V HA 0.640 4.797 4.120 0.060 0.000 0.297 268 V C -1.021 175.039 176.094 -0.057 0.000 1.027 268 V CA -0.243 62.024 62.300 -0.055 0.000 0.855 268 V CB 1.192 32.990 31.823 -0.042 0.000 0.995 268 V HN 1.020 nan 8.190 nan 0.000 0.424 269 S N 4.868 120.532 115.700 -0.060 0.000 2.595 269 S HA 0.687 5.193 4.470 0.060 0.000 0.270 269 S C -3.440 171.118 174.600 -0.071 0.000 1.145 269 S CA -1.398 56.764 58.200 -0.063 0.000 0.825 269 S CB 2.117 65.275 63.200 -0.069 0.000 1.107 269 S HN 0.364 nan 8.310 nan 0.000 0.461 270 P HA 0.467 nan 4.420 nan 0.000 0.269 270 P C -0.676 176.555 177.300 -0.115 0.000 1.215 270 P CA -0.218 62.825 63.100 -0.095 0.000 0.780 270 P CB 0.364 31.997 31.700 -0.112 0.000 0.898 271 R N 1.923 122.347 120.500 -0.127 0.000 2.643 271 R HA 0.398 4.774 4.340 0.060 0.000 0.269 271 R C -1.162 175.039 176.300 -0.166 0.000 1.037 271 R CA -0.798 55.218 56.100 -0.141 0.000 0.894 271 R CB 1.118 31.353 30.300 -0.108 0.000 1.238 271 R HN 0.340 nan 8.270 nan 0.000 0.459 272 L N 3.636 124.724 121.223 -0.225 0.000 2.410 272 L HA 0.341 4.717 4.340 0.060 0.000 0.273 272 L C -0.527 176.285 176.870 -0.098 0.000 1.152 272 L CA -0.406 54.274 54.840 -0.266 0.000 0.855 272 L CB 1.229 42.920 42.059 -0.614 0.000 1.129 272 L HN 0.278 nan 8.230 nan 0.000 0.463 273 V N 4.659 124.572 119.914 -0.001 0.000 2.483 273 V HA 0.314 4.470 4.120 0.060 0.000 0.297 273 V C -2.238 173.808 176.094 -0.080 0.000 1.027 273 V CA -1.927 60.378 62.300 0.008 0.000 0.855 273 V CB 1.910 33.721 31.823 -0.019 0.000 0.995 273 V HN 0.588 nan 8.190 nan 0.000 0.424 274 P HA 0.109 nan 4.420 nan 0.000 0.264 274 P C 0.541 177.631 177.300 -0.351 0.000 1.183 274 P CA 0.107 62.850 63.100 -0.595 0.000 0.763 274 P CB 0.330 31.390 31.700 -1.067 0.000 0.807 275 F N 1.044 120.834 119.950 -0.266 0.000 2.147 275 F HA -0.197 4.434 4.527 0.173 0.000 0.301 275 F C 1.856 177.500 175.800 -0.261 0.000 1.084 275 F CA 1.898 59.740 58.000 -0.264 0.000 1.268 275 F CB -1.164 37.597 39.000 -0.398 0.000 1.009 275 F HN 0.550 nan 8.300 nan 0.000 0.486 276 H N -3.028 116.180 119.070 0.230 0.000 2.517 276 H HA 0.135 4.614 4.556 -0.129 0.000 0.282 276 H C -0.271 175.251 175.328 0.324 0.000 1.023 276 H CA -0.234 55.957 56.048 0.238 0.000 1.169 276 H CB -0.184 29.691 29.762 0.188 0.000 1.454 276 H HN 0.040 nan 8.280 nan 0.000 0.556 277 H N -0.376 118.719 119.070 0.041 0.000 2.481 277 H HA 0.107 4.692 4.556 0.048 0.000 0.339 277 H C -1.396 173.879 175.328 -0.088 0.000 1.131 277 H CA -2.888 53.140 56.048 -0.034 0.000 1.301 277 H CB 0.935 30.673 29.762 -0.039 0.000 1.476 277 H HN 0.011 nan 8.280 nan 0.000 0.529 278 P HA -0.135 nan 4.420 nan 0.000 0.218 278 P C 0.860 178.086 177.300 -0.123 0.000 1.146 278 P CA 1.212 64.065 63.100 -0.411 0.000 0.813 278 P CB 0.299 31.266 31.700 -1.220 0.000 0.778 279 L N -1.808 119.413 121.223 -0.004 0.000 2.627 279 L HA 0.147 4.523 4.340 0.060 0.000 0.232 279 L C 1.754 178.675 176.870 0.085 0.000 1.150 279 L CA 0.014 54.920 54.840 0.110 0.000 0.917 279 L CB -0.510 41.596 42.059 0.078 0.000 1.104 279 L HN -0.063 nan 8.230 nan 0.000 0.445 280 A N -0.032 122.838 122.820 0.083 0.000 2.278 280 A HA 0.123 4.479 4.320 0.060 0.000 0.212 280 A C 0.966 178.613 177.584 0.105 0.000 1.213 280 A CA -0.337 51.752 52.037 0.088 0.000 0.840 280 A CB -0.324 18.731 19.000 0.092 0.000 0.866 280 A HN 0.320 nan 8.150 nan 0.000 0.489 281 I N 1.390 122.030 120.570 0.117 0.000 2.919 281 I HA -0.074 4.132 4.170 0.060 0.000 0.303 281 I C 0.522 176.693 176.117 0.091 0.000 1.221 281 I CA 0.519 61.889 61.300 0.117 0.000 1.444 281 I CB 0.526 38.617 38.000 0.151 0.000 1.331 281 I HN 0.469 nan 8.210 nan 0.000 0.572 282 K N 6.074 126.522 120.400 0.079 0.000 2.211 282 K HA 0.885 5.241 4.320 0.060 0.000 0.237 282 K C 0.176 176.815 176.600 0.065 0.000 1.002 282 K CA -0.279 56.045 56.287 0.061 0.000 0.885 282 K CB 1.286 33.811 32.500 0.041 0.000 1.136 282 K HN 0.851 nan 8.250 nan 0.000 0.448 283 G N 0.278 109.118 108.800 0.067 0.000 2.725 283 G HA2 -0.232 3.765 3.960 0.060 0.000 0.220 283 G HA3 -0.232 3.765 3.960 0.060 0.000 0.220 283 G C -0.087 174.876 174.900 0.105 0.000 1.357 283 G CA -0.328 44.846 45.100 0.124 0.000 0.866 283 G HN 1.091 nan 8.290 nan 0.000 0.548 287 A N 0.205 122.995 122.820 -0.050 0.000 2.608 287 A HA 0.937 5.293 4.320 0.060 0.000 0.292 287 A C -1.749 175.722 177.584 -0.187 0.000 1.066 287 A CA -0.039 51.908 52.037 -0.150 0.000 0.676 287 A CB 1.554 20.532 19.000 -0.037 0.000 1.277 287 A HN 0.870 nan 8.150 nan 0.000 0.413 291 K N 2.571 123.087 120.400 0.194 0.000 2.240 291 K HA 0.748 5.104 4.320 0.060 0.000 0.271 291 K C -0.428 176.252 176.600 0.132 0.000 1.018 291 K CA -0.160 56.207 56.287 0.134 0.000 0.874 291 K CB 1.401 33.949 32.500 0.079 0.000 1.098 291 K HN 0.800 nan 8.250 nan 0.000 0.458 292 T N -0.533 114.088 114.554 0.111 0.000 2.907 292 T HA 0.218 4.604 4.350 0.060 0.000 0.290 292 T C 0.720 175.457 174.700 0.061 0.000 1.066 292 T CA -0.643 61.511 62.100 0.089 0.000 1.012 292 T CB 1.319 70.237 68.868 0.083 0.000 1.184 292 T HN 0.610 nan 8.240 nan 0.000 0.522 293 D N 0.233 120.662 120.400 0.049 0.000 2.162 293 D HA -0.057 4.619 4.640 0.060 0.000 0.205 293 D C 1.812 178.132 176.300 0.033 0.000 0.964 293 D CA 1.808 55.830 54.000 0.037 0.000 0.847 293 D CB -0.873 39.946 40.800 0.031 0.000 0.988 293 D HN 0.715 nan 8.370 nan 0.000 0.480 294 T N -3.011 111.562 114.554 0.033 0.000 3.000 294 T HA 0.467 4.854 4.350 0.060 0.000 0.248 294 T C 1.726 176.443 174.700 0.028 0.000 1.034 294 T CA 0.351 62.468 62.100 0.027 0.000 1.060 294 T CB -0.009 68.873 68.868 0.023 0.000 0.983 294 T HN 0.179 nan 8.240 nan 0.000 0.482 295 A N 1.059 123.900 122.820 0.034 0.000 2.379 295 A HA 0.714 5.070 4.320 0.060 0.000 0.236 295 A C 1.545 179.156 177.584 0.045 0.000 1.272 295 A CA 0.306 52.364 52.037 0.035 0.000 0.886 295 A CB -1.230 17.790 19.000 0.033 0.000 0.962 295 A HN 1.158 nan 8.150 nan 0.000 0.504 296 G N -0.230 108.598 108.800 0.046 0.000 2.564 296 G HA2 -0.199 3.797 3.960 0.060 0.000 0.273 296 G HA3 -0.199 3.797 3.960 0.060 0.000 0.273 296 G C 0.162 175.108 174.900 0.077 0.000 1.242 296 G CA 0.026 45.157 45.100 0.052 0.000 0.951 296 G HN 0.856 nan 8.290 nan 0.000 0.564 297 S N 0.137 115.886 115.700 0.082 0.000 2.457 297 S HA 0.641 5.147 4.470 0.060 0.000 0.289 297 S C 0.325 175.017 174.600 0.153 0.000 1.163 297 S CA -0.334 57.937 58.200 0.118 0.000 1.078 297 S CB 0.581 63.834 63.200 0.089 0.000 0.987 297 S HN 0.562 nan 8.310 nan 0.000 0.482 298 I N 3.801 124.507 120.570 0.227 0.000 2.406 298 I HA 0.444 4.650 4.170 0.060 0.000 0.290 298 I C -0.986 175.374 176.117 0.406 0.000 0.999 298 I CA -0.623 60.829 61.300 0.253 0.000 1.124 298 I CB 1.440 39.538 38.000 0.163 0.000 1.289 298 I HN 0.497 nan 8.210 nan 0.000 0.441 299 F N 7.582 127.637 119.950 0.175 0.000 2.495 299 F HA 0.753 5.321 4.527 0.067 0.000 0.327 299 F C -1.078 174.821 175.800 0.164 0.000 1.103 299 F CA -0.683 57.418 58.000 0.168 0.000 0.949 299 F CB 1.624 40.679 39.000 0.092 0.000 1.142 299 F HN 0.146 nan 8.300 nan 0.000 0.457 300 V N 4.868 124.450 119.914 -0.554 0.000 2.925 300 V HA 0.956 5.112 4.120 0.060 0.000 0.311 300 V C -1.641 174.033 176.094 -0.700 0.000 1.104 300 V CA -0.207 61.847 62.300 -0.410 0.000 0.954 300 V CB 1.734 33.532 31.823 -0.042 0.000 1.022 300 V HN 1.237 nan 8.190 nan 0.000 0.427 301 A N 3.548 126.147 122.820 -0.368 0.000 2.549 301 A HA 1.046 5.403 4.320 0.060 0.000 0.297 301 A C -0.218 177.333 177.584 -0.055 0.000 1.061 301 A CA 0.125 52.036 52.037 -0.210 0.000 0.690 301 A CB 1.816 20.744 19.000 -0.120 0.000 1.287 301 A HN 2.149 nan 8.150 nan 0.000 0.402 302 G N 0.250 109.042 108.800 -0.014 0.000 2.428 302 G HA2 0.519 4.516 3.960 0.060 0.000 0.305 302 G HA3 0.519 4.516 3.960 0.060 0.000 0.305 302 G C -1.620 173.293 174.900 0.022 0.000 1.260 302 G CA -0.958 44.149 45.100 0.012 0.000 0.853 302 G HN 0.696 nan 8.290 nan 0.000 0.480 303 R N 0.014 120.527 120.500 0.021 0.000 2.389 303 R HA 0.500 4.876 4.340 0.060 0.000 0.295 303 R C 1.354 177.672 176.300 0.030 0.000 1.075 303 R CA 0.318 56.430 56.100 0.019 0.000 1.005 303 R CB 0.977 31.286 30.300 0.015 0.000 0.987 303 R HN 0.691 nan 8.270 nan 0.000 0.452 304 G N 0.441 109.261 108.800 0.033 0.000 3.042 304 G HA2 0.412 4.408 3.960 0.060 0.000 0.212 304 G HA3 0.412 4.408 3.960 0.060 0.000 0.212 304 G C -0.054 174.877 174.900 0.051 0.000 1.166 304 G CA 0.759 45.893 45.100 0.056 0.000 0.767 304 G HN 0.713 nan 8.290 nan 0.000 0.546 305 A N -1.931 120.909 122.820 0.033 0.000 2.511 305 A HA 0.871 5.228 4.320 0.060 0.000 0.293 305 A C -0.129 177.471 177.584 0.026 0.000 1.098 305 A CA 0.136 52.195 52.037 0.037 0.000 0.643 305 A CB 0.648 19.675 19.000 0.046 0.000 1.302 305 A HN 1.879 nan 8.150 nan 0.000 0.446 306 G N -0.668 108.151 108.800 0.032 0.000 2.375 306 G HA2 0.339 4.335 3.960 0.060 0.000 0.663 306 G HA3 0.339 4.335 3.960 0.060 0.000 0.663 306 G C 0.120 175.033 174.900 0.021 0.000 1.391 306 G CA 0.436 45.553 45.100 0.027 0.000 0.949 306 G HN 1.263 nan 8.290 nan 0.000 0.646 307 K N -0.208 120.200 120.400 0.014 0.000 2.001 307 K HA 0.020 4.376 4.320 0.060 0.000 0.208 307 K C 2.056 178.659 176.600 0.005 0.000 1.048 307 K CA 1.885 58.174 56.287 0.003 0.000 0.932 307 K CB -0.147 32.347 32.500 -0.011 0.000 0.715 307 K HN 0.544 nan 8.250 nan 0.000 0.437 308 E N -0.098 120.106 120.200 0.007 0.000 2.107 308 E HA -0.175 4.212 4.350 0.060 0.000 0.191 308 E C 1.712 178.318 176.600 0.011 0.000 0.982 308 E CA 1.149 57.553 56.400 0.008 0.000 0.809 308 E CB 0.208 29.913 29.700 0.008 0.000 0.756 308 E HN 0.298 nan 8.360 nan 0.000 0.459 309 E N -0.349 119.859 120.200 0.014 0.000 2.051 309 E HA -0.135 4.251 4.350 0.060 0.000 0.192 309 E C 2.035 178.646 176.600 0.018 0.000 0.991 309 E CA 1.708 58.118 56.400 0.016 0.000 0.799 309 E CB -0.325 29.386 29.700 0.019 0.000 0.748 309 E HN 0.126 nan 8.360 nan 0.000 0.449 310 T N 0.416 114.983 114.554 0.022 0.000 2.777 310 T HA -0.095 4.291 4.350 0.060 0.000 0.266 310 T C 1.931 176.645 174.700 0.023 0.000 1.040 310 T CA 1.181 63.297 62.100 0.027 0.000 1.141 310 T CB -0.375 68.513 68.868 0.032 0.000 0.868 310 T HN 0.273 nan 8.240 nan 0.000 0.444 311 A N 1.539 124.371 122.820 0.019 0.000 1.908 311 A HA -0.142 4.214 4.320 0.060 0.000 0.218 311 A C 2.609 180.201 177.584 0.013 0.000 1.181 311 A CA 2.098 54.146 52.037 0.017 0.000 0.627 311 A CB -1.013 17.995 19.000 0.013 0.000 0.818 311 A HN 0.438 nan 8.150 nan 0.000 0.445 312 S N -0.206 115.500 115.700 0.009 0.000 2.359 312 S HA -0.125 4.381 4.470 0.060 0.000 0.224 312 S C 2.340 176.942 174.600 0.004 0.000 1.035 312 S CA 1.407 59.609 58.200 0.003 0.000 1.018 312 S CB -0.585 62.616 63.200 0.001 0.000 0.876 312 S HN 0.849 nan 8.310 nan 0.000 0.448 313 A N 1.361 124.186 122.820 0.009 0.000 1.883 313 A HA -0.103 4.254 4.320 0.060 0.000 0.217 313 A C 2.096 179.687 177.584 0.012 0.000 1.186 313 A CA 1.424 53.467 52.037 0.009 0.000 0.624 313 A CB -0.792 18.215 19.000 0.013 0.000 0.822 313 A HN 0.493 nan 8.150 nan 0.000 0.444 314 I N -0.999 119.583 120.570 0.019 0.000 2.163 314 I HA -0.261 3.946 4.170 0.060 0.000 0.243 314 I C 2.300 178.429 176.117 0.020 0.000 1.085 314 I CA 1.083 62.397 61.300 0.024 0.000 1.347 314 I CB -0.314 37.703 38.000 0.030 0.000 1.044 314 I HN 0.240 nan 8.210 nan 0.000 0.408 315 L N 0.653 121.885 121.223 0.014 0.000 2.083 315 L HA -0.217 4.159 4.340 0.060 0.000 0.209 315 L C 2.846 179.745 176.870 0.048 0.000 1.083 315 L CA 2.142 56.991 54.840 0.015 0.000 0.752 315 L CB -0.902 41.155 42.059 -0.002 0.000 0.899 315 L HN 0.361 nan 8.230 nan 0.000 0.433 316 S N -1.545 114.174 115.700 0.032 0.000 2.382 316 S HA -0.196 4.310 4.470 0.060 0.000 0.228 316 S C 1.733 176.386 174.600 0.090 0.000 1.027 316 S CA 1.312 59.541 58.200 0.049 0.000 0.991 316 S CB -0.498 62.710 63.200 0.014 0.000 0.823 316 S HN 0.410 nan 8.310 nan 0.000 0.469 317 D N 1.243 121.667 120.400 0.040 0.000 2.144 317 D HA 0.038 4.714 4.640 0.060 0.000 0.200 317 D C 1.860 178.167 176.300 0.011 0.000 0.978 317 D CA 0.657 54.663 54.000 0.009 0.000 0.833 317 D CB -0.460 40.333 40.800 -0.011 0.000 0.961 317 D HN 0.328 nan 8.370 nan 0.000 0.470 318 L N -0.006 121.247 121.223 0.049 0.000 2.017 318 L HA -0.167 4.209 4.340 0.060 0.000 0.208 318 L C 2.235 179.174 176.870 0.115 0.000 1.073 318 L CA 1.447 56.335 54.840 0.080 0.000 0.745 318 L CB -0.813 41.289 42.059 0.072 0.000 0.894 318 L HN 0.033 nan 8.230 nan 0.000 0.432 319 Y N 0.405 120.715 120.300 0.017 0.000 2.114 319 Y HA -0.342 4.244 4.550 0.061 0.000 0.282 319 Y C 2.624 178.525 175.900 0.001 0.000 1.165 319 Y CA 2.247 60.362 58.100 0.025 0.000 1.148 319 Y CB -0.168 38.299 38.460 0.011 0.000 0.972 319 Y HN 0.396 nan 8.280 nan 0.000 0.504 320 E N 0.500 120.757 120.200 0.094 0.000 2.077 320 E HA -0.197 4.189 4.350 0.060 0.000 0.193 320 E C 1.969 178.456 176.600 -0.188 0.000 0.989 320 E CA 2.099 58.489 56.400 -0.017 0.000 0.800 320 E CB -0.592 29.119 29.700 0.019 0.000 0.746 320 E HN 0.656 nan 8.360 nan 0.000 0.452 321 I N -0.859 119.545 120.570 -0.277 0.000 2.252 321 I HA -0.221 3.985 4.170 0.060 0.000 0.245 321 I C 1.191 176.948 176.117 -0.600 0.000 1.102 321 I CA 1.094 62.058 61.300 -0.560 0.000 1.385 321 I CB -0.087 37.362 38.000 -0.917 0.000 1.064 321 I HN 0.143 nan 8.210 nan 0.000 0.414 322 Y N 0.346 120.517 120.300 -0.215 0.000 2.481 322 Y HA 0.479 5.065 4.550 0.060 0.000 0.247 322 Y C 1.071 176.819 175.900 -0.255 0.000 1.151 322 Y CA -0.739 57.249 58.100 -0.186 0.000 1.238 322 Y CB -0.123 38.264 38.460 -0.122 0.000 1.179 322 Y HN -0.086 nan 8.280 nan 0.000 0.524 323 A N 0.788 123.407 122.820 -0.336 0.000 2.440 323 A HA 0.610 4.967 4.320 0.060 0.000 0.251 323 A C 0.796 178.252 177.584 -0.213 0.000 1.089 323 A CA 0.890 52.638 52.037 -0.483 0.000 0.779 323 A CB -0.329 17.968 19.000 -1.172 0.000 1.022 323 A HN 0.414 nan 8.150 nan 0.000 0.492 324 G N 0.000 108.731 108.800 -0.115 0.000 5.446 324 G HA2 0.000 3.996 3.960 0.060 0.000 0.244 324 G HA3 0.000 3.996 3.960 0.060 0.000 0.244 324 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925