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 3klh_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.327 177.300 0.045 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 I N -1.046 119.560 120.570 0.060 0.000 3.650 2 I HA 0.228 4.418 4.170 0.034 0.000 0.261 2 I C 0.362 176.529 176.117 0.083 0.000 1.154 2 I CA 0.171 61.516 61.300 0.076 0.000 1.418 2 I CB 0.421 38.481 38.000 0.100 0.000 1.539 2 I HN -0.091 nan 8.210 nan 0.000 0.449 3 S N 1.475 117.228 115.700 0.089 0.000 2.571 3 S HA 0.421 4.911 4.470 0.034 0.000 0.284 3 S C -2.136 172.510 174.600 0.076 0.000 1.128 3 S CA -1.130 57.124 58.200 0.090 0.000 0.970 3 S CB 1.663 64.933 63.200 0.117 0.000 1.039 3 S HN 0.023 nan 8.310 nan 0.000 0.485 4 P HA 0.104 nan 4.420 nan 0.000 0.242 4 P C 0.565 177.898 177.300 0.056 0.000 1.197 4 P CA 0.049 63.181 63.100 0.053 0.000 0.765 4 P CB -0.021 31.705 31.700 0.044 0.000 0.936 5 I N 1.000 121.611 120.570 0.067 0.000 2.752 5 I HA -0.009 4.181 4.170 0.034 0.000 0.287 5 I C 0.763 176.921 176.117 0.067 0.000 1.188 5 I CA -0.292 61.048 61.300 0.067 0.000 1.427 5 I CB 0.557 38.605 38.000 0.079 0.000 1.365 5 I HN -0.062 nan 8.210 nan 0.000 0.585 6 E N 4.885 125.120 120.200 0.058 0.000 2.414 6 E HA -0.049 4.322 4.350 0.034 0.000 0.263 6 E C -0.413 176.226 176.600 0.066 0.000 1.000 6 E CA -0.122 56.311 56.400 0.056 0.000 0.914 6 E CB 0.732 30.460 29.700 0.047 0.000 0.948 6 E HN 0.608 nan 8.360 nan 0.000 0.444 7 T N 3.157 117.749 114.554 0.063 0.000 2.870 7 T HA 0.110 4.480 4.350 0.034 0.000 0.300 7 T C -0.617 174.117 174.700 0.056 0.000 0.989 7 T CA -0.542 61.598 62.100 0.067 0.000 1.139 7 T CB 0.721 69.624 68.868 0.058 0.000 0.920 7 T HN 0.294 nan 8.240 nan 0.000 0.537 8 V N 9.050 129.000 119.914 0.061 0.000 2.406 8 V HA 0.553 4.693 4.120 0.034 0.000 0.272 8 V C -2.120 173.955 176.094 -0.032 0.000 1.043 8 V CA -2.260 60.069 62.300 0.047 0.000 0.915 8 V CB 1.163 33.050 31.823 0.106 0.000 0.988 8 V HN 0.835 nan 8.190 nan 0.000 0.466 9 P HA 0.169 nan 4.420 nan 0.000 0.271 9 P C -0.878 176.296 177.300 -0.210 0.000 1.233 9 P CA 0.186 63.238 63.100 -0.080 0.000 0.764 9 P CB 1.148 32.838 31.700 -0.017 0.000 0.825 10 V N 5.188 124.896 119.914 -0.343 0.000 2.487 10 V HA 0.403 4.543 4.120 0.034 0.000 0.298 10 V C 0.382 176.308 176.094 -0.280 0.000 1.028 10 V CA -0.548 61.393 62.300 -0.599 0.000 0.860 10 V CB 1.770 32.871 31.823 -1.204 0.000 0.991 10 V HN 0.579 nan 8.190 nan 0.000 0.427 11 K N 4.377 124.702 120.400 -0.124 0.000 2.378 11 K HA 0.815 5.155 4.320 0.034 0.000 0.252 11 K C -1.235 175.406 176.600 0.068 0.000 0.931 11 K CA -0.945 55.370 56.287 0.047 0.000 0.794 11 K CB 2.052 34.582 32.500 0.049 0.000 1.181 11 K HN 0.284 nan 8.250 nan 0.000 0.425 12 L N 1.287 122.561 121.223 0.085 0.000 2.474 12 L HA 0.180 4.540 4.340 0.034 0.000 0.259 12 L C 0.671 177.563 176.870 0.038 0.000 1.232 12 L CA -0.354 54.508 54.840 0.038 0.000 0.821 12 L CB -0.080 41.906 42.059 -0.121 0.000 1.108 12 L HN 0.510 nan 8.230 nan 0.000 0.495 13 K N 2.040 122.462 120.400 0.036 0.000 2.489 13 K HA 0.072 4.413 4.320 0.034 0.000 0.278 13 K C -2.181 174.432 176.600 0.023 0.000 1.000 13 K CA -1.214 55.089 56.287 0.027 0.000 1.012 13 K CB -0.140 32.374 32.500 0.024 0.000 0.903 13 K HN 0.412 nan 8.250 nan 0.000 0.485 14 P HA -0.088 nan 4.420 nan 0.000 0.262 14 P C 0.543 177.857 177.300 0.024 0.000 1.182 14 P CA 0.599 63.713 63.100 0.023 0.000 0.761 14 P CB 0.314 32.024 31.700 0.017 0.000 0.795 15 G N 2.296 111.115 108.800 0.031 0.000 2.155 15 G HA2 -0.259 3.721 3.960 0.034 0.000 0.257 15 G HA3 -0.259 3.721 3.960 0.034 0.000 0.257 15 G C 0.057 174.979 174.900 0.036 0.000 0.983 15 G CA 0.146 45.265 45.100 0.033 0.000 0.676 15 G HN 0.529 nan 8.290 nan 0.000 0.528 16 M N 0.086 119.707 119.600 0.034 0.000 2.383 16 M HA 0.453 4.953 4.480 0.034 0.000 0.325 16 M C -0.034 176.287 176.300 0.035 0.000 1.092 16 M CA -0.851 54.469 55.300 0.034 0.000 0.961 16 M CB 1.768 34.382 32.600 0.023 0.000 1.672 16 M HN 0.102 nan 8.290 nan 0.000 0.438 17 D N 1.306 121.748 120.400 0.070 0.000 2.453 17 D HA 0.558 5.218 4.640 0.034 0.000 0.282 17 D C 0.108 176.447 176.300 0.065 0.000 1.222 17 D CA 0.097 54.177 54.000 0.133 0.000 1.079 17 D CB 0.861 41.801 40.800 0.233 0.000 1.128 17 D HN 0.686 nan 8.370 nan 0.000 0.568 18 G N -0.932 108.035 108.800 0.278 0.000 2.502 18 G HA2 0.469 4.450 3.960 0.034 0.000 0.305 18 G HA3 0.469 4.450 3.960 0.034 0.000 0.305 18 G C -2.374 172.720 174.900 0.325 0.000 1.190 18 G CA -1.088 44.043 45.100 0.052 0.000 0.933 18 G HN 0.398 nan 8.290 nan 0.000 0.503 19 P HA 0.177 nan 4.420 nan 0.000 0.267 19 P C -0.821 176.627 177.300 0.247 0.000 1.205 19 P CA 0.185 63.407 63.100 0.204 0.000 0.765 19 P CB 0.906 32.704 31.700 0.163 0.000 0.828 20 K N 2.253 122.745 120.400 0.155 0.000 3.237 20 K HA 0.287 4.628 4.320 0.034 0.000 0.197 20 K C -0.472 176.170 176.600 0.071 0.000 1.133 20 K CA -0.522 55.821 56.287 0.093 0.000 0.944 20 K CB 0.980 33.502 32.500 0.036 0.000 0.952 20 K HN 0.229 nan 8.250 nan 0.000 0.515 21 V N 1.613 121.575 119.914 0.080 0.000 2.546 21 V HA 0.176 4.316 4.120 0.034 0.000 0.284 21 V C 0.514 176.643 176.094 0.058 0.000 1.050 21 V CA -0.659 61.689 62.300 0.080 0.000 0.981 21 V CB 1.095 32.974 31.823 0.094 0.000 0.990 21 V HN 0.329 nan 8.190 nan 0.000 0.474 22 K N 2.373 122.819 120.400 0.076 0.000 2.168 22 K HA 0.311 4.651 4.320 0.034 0.000 0.258 22 K C -0.159 176.465 176.600 0.040 0.000 1.010 22 K CA -0.561 55.761 56.287 0.057 0.000 0.929 22 K CB 0.525 33.070 32.500 0.075 0.000 0.998 22 K HN 0.592 nan 8.250 nan 0.000 0.479 23 Q N 2.301 122.092 119.800 -0.016 0.000 2.314 23 Q HA 0.108 4.468 4.340 0.034 0.000 0.257 23 Q C -1.487 174.511 176.000 -0.004 0.000 0.975 23 Q CA -0.447 55.279 55.803 -0.128 0.000 0.933 23 Q CB 0.333 29.000 28.738 -0.119 0.000 1.195 23 Q HN 0.411 nan 8.270 nan 0.000 0.426 24 W N 3.672 124.991 121.300 0.031 0.000 2.161 24 W HA 0.616 5.296 4.660 0.034 0.000 0.344 24 W C -2.278 174.229 176.519 -0.021 0.000 1.262 24 W CA -2.546 54.799 57.345 -0.000 0.000 1.270 24 W CB -0.753 28.699 29.460 -0.013 0.000 1.126 24 W HN 0.530 nan 8.180 nan 0.000 0.598 25 P HA 0.053 nan 4.420 nan 0.000 0.266 25 P C -0.627 176.781 177.300 0.180 0.000 1.193 25 P CA 0.255 63.437 63.100 0.136 0.000 0.770 25 P CB 0.408 32.144 31.700 0.060 0.000 0.836 26 L N 0.798 122.075 121.223 0.090 0.000 2.401 26 L HA 0.413 4.774 4.340 0.034 0.000 0.266 26 L C 0.532 177.418 176.870 0.027 0.000 0.991 26 L CA -0.817 54.070 54.840 0.078 0.000 0.818 26 L CB 2.329 44.419 42.059 0.052 0.000 1.321 26 L HN 0.278 nan 8.230 nan 0.000 0.413 27 T N -0.124 114.443 114.554 0.022 0.000 2.907 27 T HA 0.017 4.387 4.350 0.034 0.000 0.298 27 T C 1.091 175.787 174.700 -0.007 0.000 1.017 27 T CA 0.021 62.127 62.100 0.011 0.000 1.118 27 T CB 0.957 69.841 68.868 0.027 0.000 0.948 27 T HN 0.817 nan 8.240 nan 0.000 0.531 28 E N 2.260 122.454 120.200 -0.009 0.000 2.136 28 E HA -0.270 4.100 4.350 0.034 0.000 0.202 28 E C 1.715 178.279 176.600 -0.061 0.000 1.019 28 E CA 2.082 58.464 56.400 -0.030 0.000 0.819 28 E CB -0.070 29.622 29.700 -0.014 0.000 0.739 28 E HN 0.897 nan 8.360 nan 0.000 0.458 29 E N 0.105 120.289 120.200 -0.027 0.000 2.118 29 E HA -0.222 4.148 4.350 0.034 0.000 0.195 29 E C 1.877 178.303 176.600 -0.291 0.000 0.992 29 E CA 1.314 57.685 56.400 -0.048 0.000 0.804 29 E CB 0.117 29.896 29.700 0.131 0.000 0.741 29 E HN 0.185 nan 8.360 nan 0.000 0.458 30 K N -0.112 120.160 120.400 -0.212 0.000 2.186 30 K HA 0.011 4.351 4.320 0.034 0.000 0.202 30 K C 2.131 178.549 176.600 -0.302 0.000 1.052 30 K CA 0.722 56.803 56.287 -0.342 0.000 0.965 30 K CB 0.106 32.584 32.500 -0.036 0.000 0.746 30 K HN 0.194 nan 8.250 nan 0.000 0.457 31 I N 1.212 121.675 120.570 -0.179 0.000 2.252 31 I HA -0.270 3.921 4.170 0.034 0.000 0.245 31 I C 2.471 178.477 176.117 -0.185 0.000 1.102 31 I CA 1.157 62.374 61.300 -0.139 0.000 1.385 31 I CB -0.180 37.773 38.000 -0.079 0.000 1.064 31 I HN 0.116 nan 8.210 nan 0.000 0.414 32 K N 1.295 121.570 120.400 -0.208 0.000 2.032 32 K HA -0.208 4.132 4.320 0.034 0.000 0.209 32 K C 2.187 178.607 176.600 -0.301 0.000 1.048 32 K CA 1.702 57.866 56.287 -0.206 0.000 0.927 32 K CB -0.122 32.274 32.500 -0.172 0.000 0.712 32 K HN 0.309 nan 8.250 nan 0.000 0.441 33 A N 0.634 123.136 122.820 -0.530 0.000 1.930 33 A HA -0.104 4.236 4.320 0.034 0.000 0.217 33 A C 1.980 179.321 177.584 -0.406 0.000 1.175 33 A CA 0.998 52.633 52.037 -0.670 0.000 0.627 33 A CB -0.432 17.623 19.000 -1.575 0.000 0.815 33 A HN 0.331 nan 8.150 nan 0.000 0.443 34 L N -0.756 120.262 121.223 -0.341 0.000 2.109 34 L HA -0.038 4.322 4.340 0.034 0.000 0.207 34 L C 2.401 179.174 176.870 -0.162 0.000 1.086 34 L CA 1.457 56.166 54.840 -0.219 0.000 0.760 34 L CB -0.296 41.660 42.059 -0.172 0.000 0.910 34 L HN 0.189 nan 8.230 nan 0.000 0.437 35 V N -0.678 119.151 119.914 -0.142 0.000 2.427 35 V HA -0.268 3.872 4.120 0.034 0.000 0.248 35 V C 2.495 178.524 176.094 -0.108 0.000 1.051 35 V CA 2.055 64.300 62.300 -0.092 0.000 1.048 35 V CB -0.110 31.673 31.823 -0.067 0.000 0.666 35 V HN 0.647 nan 8.190 nan 0.000 0.456 36 E N -0.370 119.752 120.200 -0.129 0.000 2.028 36 E HA -0.208 4.163 4.350 0.034 0.000 0.191 36 E C 2.250 178.781 176.600 -0.115 0.000 0.988 36 E CA 1.665 57.998 56.400 -0.111 0.000 0.799 36 E CB -0.220 29.412 29.700 -0.114 0.000 0.755 36 E HN 0.537 nan 8.360 nan 0.000 0.447 37 I N 0.959 121.449 120.570 -0.132 0.000 2.614 37 I HA -0.203 3.987 4.170 0.034 0.000 0.258 37 I C 1.793 177.802 176.117 -0.181 0.000 1.189 37 I CA 0.830 62.054 61.300 -0.126 0.000 1.462 37 I CB -0.556 37.384 38.000 -0.101 0.000 1.092 37 I HN 0.365 nan 8.210 nan 0.000 0.442 38 C N 0.362 119.533 119.300 -0.216 0.000 2.492 38 C HA -0.055 4.425 4.460 0.034 0.000 0.279 38 C C 2.712 177.515 174.990 -0.311 0.000 1.335 38 C CA 1.192 60.003 59.018 -0.344 0.000 1.734 38 C CB -0.761 26.717 27.740 -0.436 0.000 2.027 38 C HN 0.511 nan 8.230 nan 0.000 0.496 39 T N 0.542 114.992 114.554 -0.174 0.000 2.684 39 T HA -0.215 4.156 4.350 0.034 0.000 0.267 39 T C 1.661 176.301 174.700 -0.099 0.000 1.036 39 T CA 1.926 63.970 62.100 -0.092 0.000 1.148 39 T CB -0.289 68.545 68.868 -0.056 0.000 0.863 39 T HN 0.573 nan 8.240 nan 0.000 0.436 40 E N 0.902 121.035 120.200 -0.111 0.000 2.110 40 E HA -0.023 4.347 4.350 0.034 0.000 0.193 40 E C 2.036 178.556 176.600 -0.134 0.000 0.988 40 E CA 1.097 57.437 56.400 -0.100 0.000 0.804 40 E CB -0.274 29.374 29.700 -0.086 0.000 0.745 40 E HN 0.493 nan 8.360 nan 0.000 0.458 41 M N -0.126 119.353 119.600 -0.202 0.000 2.394 41 M HA -0.051 4.449 4.480 0.034 0.000 0.264 41 M C 1.935 178.108 176.300 -0.213 0.000 1.073 41 M CA 1.167 56.306 55.300 -0.268 0.000 1.111 41 M CB 0.027 32.384 32.600 -0.405 0.000 1.401 41 M HN 0.035 nan 8.290 nan 0.000 0.448 42 E N 1.349 121.452 120.200 -0.161 0.000 2.046 42 E HA -0.119 4.251 4.350 0.034 0.000 0.190 42 E C 1.663 178.231 176.600 -0.053 0.000 0.982 42 E CA 1.569 57.926 56.400 -0.072 0.000 0.800 42 E CB 0.026 29.734 29.700 0.013 0.000 0.756 42 E HN 0.317 nan 8.360 nan 0.000 0.449 43 K N 0.340 120.707 120.400 -0.056 0.000 1.991 43 K HA -0.155 4.185 4.320 0.034 0.000 0.212 43 K C 2.137 178.712 176.600 -0.043 0.000 1.049 43 K CA 1.824 58.087 56.287 -0.041 0.000 0.932 43 K CB -0.220 32.257 32.500 -0.039 0.000 0.717 43 K HN 0.233 nan 8.250 nan 0.000 0.441 44 E N -0.313 119.852 120.200 -0.058 0.000 2.463 44 E HA -0.069 4.301 4.350 0.034 0.000 0.201 44 E C 0.753 177.325 176.600 -0.046 0.000 1.045 44 E CA 0.449 56.819 56.400 -0.049 0.000 0.872 44 E CB -0.063 29.601 29.700 -0.061 0.000 0.797 44 E HN 0.546 nan 8.360 nan 0.000 0.538 45 G N 1.465 110.230 108.800 -0.058 0.000 2.176 45 G HA2 -0.358 3.622 3.960 0.034 0.000 0.252 45 G HA3 -0.358 3.622 3.960 0.034 0.000 0.252 45 G C 0.682 175.551 174.900 -0.052 0.000 1.024 45 G CA 0.788 45.861 45.100 -0.045 0.000 0.755 45 G HN 0.286 nan 8.290 nan 0.000 0.507 46 K N -1.162 119.169 120.400 -0.116 0.000 2.211 46 K HA 0.268 4.608 4.320 0.034 0.000 0.201 46 K C 0.896 177.384 176.600 -0.188 0.000 1.052 46 K CA 0.601 56.802 56.287 -0.144 0.000 0.973 46 K CB 0.432 32.730 32.500 -0.337 0.000 0.766 46 K HN 0.377 nan 8.250 nan 0.000 0.466 47 I N 0.388 120.828 120.570 -0.217 0.000 2.569 47 I HA 0.229 4.419 4.170 0.034 0.000 0.296 47 I C -0.503 175.591 176.117 -0.038 0.000 1.028 47 I CA -0.640 60.544 61.300 -0.193 0.000 1.082 47 I CB 1.936 39.763 38.000 -0.287 0.000 1.264 47 I HN -0.204 nan 8.210 nan 0.000 0.429 48 S N 4.716 120.418 115.700 0.003 0.000 2.482 48 S HA 0.453 4.943 4.470 0.034 0.000 0.303 48 S C -0.203 174.367 174.600 -0.050 0.000 1.091 48 S CA -0.823 57.375 58.200 -0.004 0.000 1.057 48 S CB 1.864 65.042 63.200 -0.036 0.000 1.031 48 S HN 0.347 nan 8.310 nan 0.000 0.485 49 K N 2.537 122.851 120.400 -0.144 0.000 2.382 49 K HA 0.396 4.736 4.320 0.034 0.000 0.275 49 K C -0.075 176.354 176.600 -0.284 0.000 1.009 49 K CA 0.133 56.185 56.287 -0.391 0.000 0.970 49 K CB 0.243 32.525 32.500 -0.363 0.000 0.934 49 K HN 0.598 nan 8.250 nan 0.000 0.479 50 I N -2.069 118.303 120.570 -0.331 0.000 3.174 50 I HA 0.649 4.839 4.170 0.034 0.000 0.313 50 I C 0.032 176.017 176.117 -0.221 0.000 1.155 50 I CA -1.076 60.091 61.300 -0.222 0.000 0.977 50 I CB 2.172 40.065 38.000 -0.178 0.000 1.248 50 I HN 0.585 nan 8.210 nan 0.000 0.453 51 G N 0.939 109.644 108.800 -0.158 0.000 3.135 51 G HA2 0.581 4.561 3.960 0.034 0.000 0.159 51 G HA3 0.581 4.561 3.960 0.034 0.000 0.159 51 G C -2.361 172.472 174.900 -0.112 0.000 1.244 51 G CA -1.020 43.997 45.100 -0.138 0.000 0.965 51 G HN 0.471 nan 8.290 nan 0.000 0.599 52 P HA 0.008 nan 4.420 nan 0.000 0.221 52 P C 1.631 178.886 177.300 -0.076 0.000 1.150 52 P CA 1.113 64.165 63.100 -0.081 0.000 0.800 52 P CB 0.174 31.832 31.700 -0.071 0.000 0.787 53 E N -0.382 119.776 120.200 -0.071 0.000 2.333 53 E HA -0.189 4.181 4.350 0.034 0.000 0.200 53 E C 0.429 176.995 176.600 -0.058 0.000 1.010 53 E CA 1.053 57.416 56.400 -0.061 0.000 0.841 53 E CB -1.264 28.402 29.700 -0.056 0.000 0.757 53 E HN 0.195 nan 8.360 nan 0.000 0.508 54 N N 2.374 121.040 118.700 -0.058 0.000 2.500 54 N HA 0.094 4.854 4.740 0.034 0.000 0.236 54 N C -1.744 173.726 175.510 -0.067 0.000 1.022 54 N CA -1.953 51.084 53.050 -0.022 0.000 0.935 54 N CB 1.277 39.757 38.487 -0.013 0.000 1.147 54 N HN -0.058 nan 8.380 nan 0.000 0.512 55 P HA -0.055 nan 4.420 nan 0.000 0.234 55 P C -0.488 176.549 177.300 -0.438 0.000 1.167 55 P CA 0.650 63.540 63.100 -0.351 0.000 0.763 55 P CB 0.083 31.494 31.700 -0.482 0.000 0.835 56 Y N 0.250 120.548 120.300 -0.004 0.000 2.403 56 Y HA 0.537 5.109 4.550 0.036 0.000 0.323 56 Y C 0.985 176.893 175.900 0.013 0.000 1.226 56 Y CA -0.567 57.549 58.100 0.028 0.000 1.235 56 Y CB 0.787 39.288 38.460 0.068 0.000 1.248 56 Y HN -0.140 nan 8.280 nan 0.000 0.489 57 N N -1.267 117.550 118.700 0.195 0.000 2.927 57 N HA 0.664 5.424 4.740 0.034 0.000 0.248 57 N C -1.863 173.698 175.510 0.085 0.000 1.443 57 N CA -0.510 52.605 53.050 0.108 0.000 0.870 57 N CB 2.163 40.677 38.487 0.044 0.000 1.444 57 N HN 0.611 nan 8.380 nan 0.000 0.519 58 T N 0.749 115.317 114.554 0.023 0.000 2.885 58 T HA 0.527 4.897 4.350 0.034 0.000 0.322 58 T C -3.006 171.600 174.700 -0.157 0.000 1.387 58 T CA -0.606 61.444 62.100 -0.082 0.000 1.041 58 T CB 2.139 70.868 68.868 -0.232 0.000 1.287 58 T HN 0.278 nan 8.240 nan 0.000 0.491 59 P HA 0.576 nan 4.420 nan 0.000 0.286 59 P C -1.181 175.850 177.300 -0.448 0.000 1.261 59 P CA -0.621 62.164 63.100 -0.525 0.000 0.821 59 P CB 0.884 31.984 31.700 -1.000 0.000 1.013 60 V N 0.286 119.945 119.914 -0.425 0.000 2.962 60 V HA 0.910 5.051 4.120 0.034 0.000 0.313 60 V C -0.803 175.241 176.094 -0.084 0.000 1.099 60 V CA -0.916 61.215 62.300 -0.281 0.000 0.971 60 V CB 1.647 33.264 31.823 -0.344 0.000 1.028 60 V HN 0.618 nan 8.190 nan 0.000 0.430 61 F N -0.218 119.626 119.950 -0.178 0.000 2.817 61 F HA 1.023 5.571 4.527 0.035 0.000 0.317 61 F C -0.609 175.182 175.800 -0.015 0.000 1.168 61 F CA -0.937 57.027 58.000 -0.060 0.000 0.911 61 F CB 0.889 39.944 39.000 0.091 0.000 1.337 61 F HN 0.999 nan 8.300 nan 0.000 0.464 62 A N 1.161 123.998 122.820 0.027 0.000 2.454 62 A HA 0.892 5.232 4.320 0.034 0.000 0.302 62 A C -1.180 176.630 177.584 0.377 0.000 1.079 62 A CA -0.775 51.296 52.037 0.057 0.000 0.731 62 A CB 1.473 20.514 19.000 0.068 0.000 1.299 62 A HN 1.266 nan 8.150 nan 0.000 0.413 63 I N -1.214 119.551 120.570 0.326 0.000 2.465 63 I HA 0.565 4.755 4.170 0.034 0.000 0.291 63 I C -0.240 175.882 176.117 0.008 0.000 1.014 63 I CA -0.762 60.682 61.300 0.240 0.000 1.093 63 I CB 2.052 40.166 38.000 0.189 0.000 1.267 63 I HN 0.628 nan 8.210 nan 0.000 0.431 64 K N 6.681 126.779 120.400 -0.503 0.000 2.184 64 K HA 0.267 4.607 4.320 0.034 0.000 0.259 64 K C -0.463 175.851 176.600 -0.476 0.000 1.119 64 K CA -0.493 55.184 56.287 -1.017 0.000 0.991 64 K CB 0.420 31.910 32.500 -1.684 0.000 1.522 64 K HN 0.608 nan 8.250 nan 0.000 0.405 65 K N 3.500 123.721 120.400 -0.299 0.000 2.466 65 K HA -0.080 4.260 4.320 0.034 0.000 0.278 65 K C 0.432 176.923 176.600 -0.183 0.000 1.048 65 K CA 0.494 56.661 56.287 -0.199 0.000 1.088 65 K CB 0.533 32.937 32.500 -0.159 0.000 0.884 65 K HN 0.466 nan 8.250 nan 0.000 0.478 66 K N 1.811 122.130 120.400 -0.134 0.000 2.525 66 K HA -0.122 4.218 4.320 0.034 0.000 0.192 66 K C 1.125 177.703 176.600 -0.036 0.000 1.029 66 K CA 0.493 56.734 56.287 -0.077 0.000 1.029 66 K CB 0.103 32.581 32.500 -0.036 0.000 0.814 66 K HN 0.504 nan 8.250 nan 0.000 0.503 67 D N 0.996 121.339 120.400 -0.095 0.000 2.084 67 D HA -0.104 4.556 4.640 0.034 0.000 0.196 67 D C 1.415 177.654 176.300 -0.103 0.000 0.985 67 D CA 1.527 55.436 54.000 -0.152 0.000 0.826 67 D CB 0.185 40.837 40.800 -0.246 0.000 0.978 67 D HN 0.149 nan 8.370 nan 0.000 0.456 68 S N -2.832 112.805 115.700 -0.105 0.000 2.819 68 S HA 0.286 4.776 4.470 0.034 0.000 0.249 68 S C 0.823 175.382 174.600 -0.068 0.000 1.030 68 S CA 0.589 58.746 58.200 -0.073 0.000 1.052 68 S CB 0.572 63.725 63.200 -0.078 0.000 1.017 68 S HN 0.154 nan 8.310 nan 0.000 0.576 69 T N 1.285 115.780 114.554 -0.099 0.000 12.481 69 T HA -0.196 4.174 4.350 0.034 0.000 0.418 69 T C 0.164 174.750 174.700 -0.189 0.000 1.450 69 T CA 1.938 63.960 62.100 -0.131 0.000 2.393 69 T CB -1.482 67.347 68.868 -0.066 0.000 2.837 69 T HN 0.491 nan 8.240 nan 0.000 0.792 70 K N 1.740 122.083 120.400 -0.096 0.000 2.524 70 K HA 0.108 4.449 4.320 0.034 0.000 0.279 70 K C 0.243 176.815 176.600 -0.046 0.000 0.993 70 K CA 0.398 56.667 56.287 -0.029 0.000 1.030 70 K CB 0.073 32.586 32.500 0.022 0.000 0.891 70 K HN 0.449 nan 8.250 nan 0.000 0.488 71 W N 1.569 122.856 121.300 -0.022 0.000 2.079 71 W HA 0.125 4.804 4.660 0.032 0.000 0.354 71 W C 1.018 177.512 176.519 -0.041 0.000 1.302 71 W CA 0.002 57.328 57.345 -0.030 0.000 1.281 71 W CB 0.266 29.707 29.460 -0.031 0.000 1.165 71 W HN 0.479 nan 8.180 nan 0.000 0.603 72 R N 1.612 122.259 120.500 0.245 0.000 2.651 72 R HA 0.316 4.676 4.340 0.034 0.000 0.278 72 R C -1.219 175.106 176.300 0.041 0.000 1.010 72 R CA -0.885 55.273 56.100 0.097 0.000 0.896 72 R CB 1.387 31.704 30.300 0.029 0.000 1.211 72 R HN 0.428 nan 8.270 nan 0.000 0.456 73 K N 4.312 124.702 120.400 -0.016 0.000 2.172 73 K HA 0.432 4.772 4.320 0.034 0.000 0.276 73 K C -1.122 175.366 176.600 -0.186 0.000 1.013 73 K CA -0.441 55.770 56.287 -0.128 0.000 0.913 73 K CB 0.745 33.168 32.500 -0.129 0.000 1.055 73 K HN 0.562 nan 8.250 nan 0.000 0.461 74 L N 3.997 124.977 121.223 -0.406 0.000 2.386 74 L HA 0.459 4.819 4.340 0.034 0.000 0.271 74 L C -1.169 175.407 176.870 -0.490 0.000 0.993 74 L CA -1.203 53.361 54.840 -0.461 0.000 0.819 74 L CB 2.278 43.879 42.059 -0.763 0.000 1.294 74 L HN 0.378 nan 8.230 nan 0.000 0.414 75 V N 1.262 121.013 119.914 -0.272 0.000 2.444 75 V HA 0.169 4.310 4.120 0.034 0.000 0.294 75 V C -0.444 175.528 176.094 -0.203 0.000 1.022 75 V CA -0.549 61.520 62.300 -0.386 0.000 0.850 75 V CB 1.886 33.344 31.823 -0.608 0.000 0.992 75 V HN 0.638 nan 8.190 nan 0.000 0.426 76 D N 3.908 124.254 120.400 -0.090 0.000 2.671 76 D HA 0.134 4.795 4.640 0.034 0.000 0.228 76 D C 0.409 176.725 176.300 0.027 0.000 1.102 76 D CA -0.110 53.964 54.000 0.122 0.000 1.044 76 D CB -0.256 40.750 40.800 0.343 0.000 1.113 76 D HN 0.387 nan 8.370 nan 0.000 0.480 77 F N 1.088 121.096 119.950 0.097 0.000 2.726 77 F HA 0.193 4.742 4.527 0.037 0.000 0.296 77 F C 1.987 177.849 175.800 0.103 0.000 1.250 77 F CA -0.046 58.007 58.000 0.088 0.000 1.434 77 F CB -0.084 38.973 39.000 0.095 0.000 1.043 77 F HN 0.177 nan 8.300 nan 0.000 0.508 78 R N -0.183 120.445 120.500 0.213 0.000 2.092 78 R HA -0.118 4.242 4.340 0.034 0.000 0.231 78 R C 2.049 178.433 176.300 0.140 0.000 1.119 78 R CA 1.040 57.219 56.100 0.131 0.000 0.970 78 R CB -0.057 30.246 30.300 0.005 0.000 0.864 78 R HN 0.198 nan 8.270 nan 0.000 0.440 79 E N 0.843 121.127 120.200 0.139 0.000 2.031 79 E HA -0.181 4.189 4.350 0.034 0.000 0.193 79 E C 1.953 178.655 176.600 0.170 0.000 0.994 79 E CA 0.882 57.360 56.400 0.130 0.000 0.800 79 E CB -0.368 29.402 29.700 0.117 0.000 0.752 79 E HN 0.100 nan 8.360 nan 0.000 0.447 80 L N 2.190 123.550 121.223 0.227 0.000 2.079 80 L HA -0.164 4.196 4.340 0.034 0.000 0.210 80 L C 1.508 178.577 176.870 0.332 0.000 1.081 80 L CA 1.683 56.668 54.840 0.241 0.000 0.752 80 L CB -0.807 41.432 42.059 0.300 0.000 0.896 80 L HN 0.031 nan 8.230 nan 0.000 0.433 81 N N -0.261 118.650 118.700 0.352 0.000 2.364 81 N HA -0.159 4.601 4.740 0.034 0.000 0.183 81 N C 1.679 177.441 175.510 0.420 0.000 1.022 81 N CA 1.022 54.287 53.050 0.358 0.000 0.883 81 N CB -0.091 38.500 38.487 0.174 0.000 0.965 81 N HN 0.516 nan 8.380 nan 0.000 0.438 82 K N 0.294 120.866 120.400 0.286 0.000 2.166 82 K HA 0.153 4.494 4.320 0.034 0.000 0.201 82 K C 1.575 178.287 176.600 0.185 0.000 1.052 82 K CA 0.249 56.670 56.287 0.223 0.000 0.969 82 K CB 0.232 32.814 32.500 0.137 0.000 0.761 82 K HN 0.014 nan 8.250 nan 0.000 0.459 83 R N 0.677 121.281 120.500 0.173 0.000 2.285 83 R HA -0.043 4.318 4.340 0.034 0.000 0.213 83 R C 1.368 177.758 176.300 0.151 0.000 1.068 83 R CA 1.189 57.358 56.100 0.114 0.000 1.004 83 R CB -0.391 29.936 30.300 0.045 0.000 0.873 83 R HN 0.306 nan 8.270 nan 0.000 0.467 84 T N -4.270 110.451 114.554 0.279 0.000 3.288 84 T HA 0.120 4.490 4.350 0.034 0.000 0.293 84 T C 1.056 175.921 174.700 0.276 0.000 1.008 84 T CA -0.424 61.871 62.100 0.325 0.000 0.929 84 T CB 0.502 69.692 68.868 0.536 0.000 1.152 84 T HN -0.017 nan 8.240 nan 0.000 0.517 85 Q N 0.715 120.587 119.800 0.119 0.000 2.561 85 Q HA -0.085 4.275 4.340 0.034 0.000 0.217 85 Q C 1.385 177.061 176.000 -0.541 0.000 0.980 85 Q CA 1.049 56.649 55.803 -0.338 0.000 0.927 85 Q CB -0.036 28.601 28.738 -0.169 0.000 0.980 85 Q HN 0.605 nan 8.270 nan 0.000 0.525 86 D N -1.132 119.123 120.400 -0.241 0.000 2.259 86 D HA -0.107 4.553 4.640 0.034 0.000 0.216 86 D C 1.254 177.453 176.300 -0.168 0.000 0.961 86 D CA 0.334 54.221 54.000 -0.189 0.000 0.878 86 D CB -0.056 40.709 40.800 -0.058 0.000 1.009 86 D HN 0.266 nan 8.370 nan 0.000 0.490 87 F N 1.326 121.160 119.950 -0.193 0.000 2.051 87 F HA -0.108 4.435 4.527 0.027 0.000 0.296 87 F C 2.000 177.734 175.800 -0.110 0.000 1.122 87 F CA 2.210 60.142 58.000 -0.112 0.000 1.201 87 F CB -0.673 38.313 39.000 -0.024 0.000 0.978 87 F HN 0.241 nan 8.300 nan 0.000 0.472 88 W N 0.718 121.719 121.300 -0.499 0.000 2.539 88 W HA 0.066 4.744 4.660 0.030 0.000 0.281 88 W C 1.969 178.293 176.519 -0.325 0.000 1.220 88 W CA 0.879 57.865 57.345 -0.598 0.000 1.332 88 W CB -1.297 27.887 29.460 -0.460 0.000 1.095 88 W HN 0.289 nan 8.180 nan 0.000 0.571 89 E N 1.521 121.226 120.200 -0.826 0.000 2.008 89 E HA -0.153 4.217 4.350 0.034 0.000 0.191 89 E C 2.193 178.603 176.600 -0.318 0.000 0.986 89 E CA 1.876 57.904 56.400 -0.619 0.000 0.807 89 E CB -0.082 28.996 29.700 -1.038 0.000 0.766 89 E HN -0.007 nan 8.360 nan 0.000 0.450 90 V N 0.849 120.565 119.914 -0.330 0.000 2.300 90 V HA -0.171 3.970 4.120 0.034 0.000 0.241 90 V C 2.494 178.490 176.094 -0.164 0.000 1.034 90 V CA 1.531 63.712 62.300 -0.199 0.000 1.021 90 V CB -0.775 30.943 31.823 -0.174 0.000 0.662 90 V HN 0.262 nan 8.190 nan 0.000 0.458 91 Q N 1.176 120.863 119.800 -0.189 0.000 1.998 91 Q HA -0.169 4.191 4.340 0.034 0.000 0.209 91 Q C 0.389 176.292 176.000 -0.162 0.000 1.002 91 Q CA 2.023 57.732 55.803 -0.157 0.000 0.858 91 Q CB -0.414 28.218 28.738 -0.176 0.000 0.932 91 Q HN 0.697 nan 8.270 nan 0.000 0.416 92 L N -1.315 119.760 121.223 -0.246 0.000 2.529 92 L HA 0.746 5.106 4.340 0.034 0.000 0.258 92 L C -0.025 176.740 176.870 -0.175 0.000 1.032 92 L CA -0.346 54.377 54.840 -0.194 0.000 0.899 92 L CB 1.422 43.358 42.059 -0.206 0.000 1.174 92 L HN 0.042 nan 8.230 nan 0.000 0.458 93 G N 1.409 110.163 108.800 -0.078 0.000 2.441 93 G HA2 0.757 4.737 3.960 0.034 0.000 0.334 93 G HA3 0.757 4.737 3.960 0.034 0.000 0.334 93 G C -0.758 174.175 174.900 0.054 0.000 1.161 93 G CA -0.828 44.276 45.100 0.007 0.000 0.935 93 G HN 0.305 nan 8.290 nan 0.000 0.488 94 I N 2.085 122.721 120.570 0.111 0.000 2.337 94 I HA 0.235 4.425 4.170 0.034 0.000 0.291 94 I C -1.669 174.608 176.117 0.267 0.000 1.046 94 I CA -1.377 60.013 61.300 0.150 0.000 1.324 94 I CB 1.128 39.195 38.000 0.110 0.000 1.409 94 I HN 0.216 nan 8.210 nan 0.000 0.494 95 P HA 0.028 nan 4.420 nan 0.000 0.269 95 P C -0.971 176.529 177.300 0.334 0.000 1.211 95 P CA 0.031 63.267 63.100 0.226 0.000 0.781 95 P CB 0.315 32.102 31.700 0.145 0.000 0.877 96 H N 1.385 120.527 119.070 0.120 0.000 2.495 96 H HA 0.454 5.030 4.556 0.033 0.000 0.348 96 H C -2.298 172.975 175.328 -0.092 0.000 1.113 96 H CA -1.984 54.013 56.048 -0.085 0.000 1.195 96 H CB 0.930 30.589 29.762 -0.171 0.000 1.521 96 H HN 0.255 nan 8.280 nan 0.000 0.509 97 P HA 0.200 nan 4.420 nan 0.000 0.292 97 P C -0.086 176.967 177.300 -0.412 0.000 1.326 97 P CA -0.439 62.428 63.100 -0.389 0.000 0.787 97 P CB 1.626 33.161 31.700 -0.274 0.000 0.903 98 A N 3.629 126.381 122.820 -0.114 0.000 2.121 98 A HA 0.015 4.356 4.320 0.034 0.000 0.218 98 A C 2.027 179.568 177.584 -0.072 0.000 1.154 98 A CA 1.569 53.588 52.037 -0.030 0.000 0.679 98 A CB -1.005 18.011 19.000 0.027 0.000 0.795 98 A HN 0.622 nan 8.150 nan 0.000 0.458 99 G N -0.948 107.796 108.800 -0.093 0.000 2.712 99 G HA2 0.042 4.022 3.960 0.034 0.000 0.212 99 G HA3 0.042 4.022 3.960 0.034 0.000 0.212 99 G C 1.365 176.215 174.900 -0.083 0.000 1.142 99 G CA 0.483 45.542 45.100 -0.068 0.000 0.789 99 G HN 0.427 nan 8.290 nan 0.000 0.535 100 L N 0.851 121.994 121.223 -0.134 0.000 2.083 100 L HA -0.089 4.272 4.340 0.034 0.000 0.209 100 L C 3.102 179.903 176.870 -0.114 0.000 1.083 100 L CA 1.878 56.652 54.840 -0.111 0.000 0.752 100 L CB -0.149 41.815 42.059 -0.158 0.000 0.899 100 L HN 0.387 nan 8.230 nan 0.000 0.433 101 K N 0.094 120.421 120.400 -0.123 0.000 2.152 101 K HA -0.197 4.144 4.320 0.034 0.000 0.206 101 K C 0.823 177.348 176.600 -0.126 0.000 1.048 101 K CA 1.298 57.510 56.287 -0.125 0.000 0.933 101 K CB -0.322 32.110 32.500 -0.114 0.000 0.721 101 K HN 0.238 nan 8.250 nan 0.000 0.447 102 K N 1.563 121.909 120.400 -0.090 0.000 3.165 102 K HA 0.177 4.517 4.320 0.034 0.000 0.259 102 K C -0.730 175.832 176.600 -0.062 0.000 1.282 102 K CA -0.090 56.157 56.287 -0.067 0.000 1.259 102 K CB 0.342 32.817 32.500 -0.041 0.000 1.546 102 K HN -0.015 nan 8.250 nan 0.000 0.384 103 K N 1.112 121.459 120.400 -0.088 0.000 2.482 103 K HA 0.108 4.448 4.320 0.034 0.000 0.251 103 K C 0.532 177.081 176.600 -0.085 0.000 0.936 103 K CA -0.454 55.796 56.287 -0.061 0.000 0.791 103 K CB 1.889 34.368 32.500 -0.033 0.000 1.213 103 K HN 0.129 nan 8.250 nan 0.000 0.428 104 K N -0.218 120.151 120.400 -0.051 0.000 2.147 104 K HA 0.009 4.349 4.320 0.034 0.000 0.205 104 K C 0.337 176.958 176.600 0.034 0.000 1.049 104 K CA 0.989 57.254 56.287 -0.037 0.000 0.936 104 K CB 0.093 32.571 32.500 -0.037 0.000 0.722 104 K HN 0.176 nan 8.250 nan 0.000 0.446 105 S N 0.330 115.986 115.700 -0.074 0.000 2.547 105 S HA 0.461 4.951 4.470 0.034 0.000 0.281 105 S C -1.696 172.765 174.600 -0.231 0.000 1.118 105 S CA -0.934 57.124 58.200 -0.235 0.000 0.947 105 S CB 2.454 65.336 63.200 -0.530 0.000 1.053 105 S HN 0.175 nan 8.310 nan 0.000 0.482 106 V N 3.455 123.270 119.914 -0.166 0.000 2.668 106 V HA 0.729 4.869 4.120 0.034 0.000 0.304 106 V C -0.813 175.359 176.094 0.130 0.000 1.071 106 V CA -0.016 62.325 62.300 0.069 0.000 0.894 106 V CB 1.842 33.701 31.823 0.059 0.000 1.008 106 V HN 0.899 nan 8.190 nan 0.000 0.425 107 T N 5.454 120.161 114.554 0.254 0.000 2.945 107 T HA 0.661 5.031 4.350 0.034 0.000 0.286 107 T C -0.747 173.990 174.700 0.062 0.000 1.025 107 T CA -0.401 61.806 62.100 0.178 0.000 1.039 107 T CB 1.800 70.800 68.868 0.220 0.000 1.068 107 T HN 1.000 nan 8.240 nan 0.000 0.497 108 V N 3.421 123.307 119.914 -0.048 0.000 2.531 108 V HA 0.589 4.729 4.120 0.034 0.000 0.301 108 V C -1.626 174.337 176.094 -0.219 0.000 1.034 108 V CA -0.896 61.259 62.300 -0.242 0.000 0.865 108 V CB 1.098 32.677 31.823 -0.407 0.000 0.995 108 V HN 0.591 nan 8.190 nan 0.000 0.424 109 L N 4.928 126.018 121.223 -0.222 0.000 2.317 109 L HA 0.553 4.913 4.340 0.034 0.000 0.281 109 L C -0.066 176.682 176.870 -0.204 0.000 1.024 109 L CA -0.125 54.603 54.840 -0.187 0.000 0.810 109 L CB 1.431 43.395 42.059 -0.157 0.000 1.240 109 L HN 0.790 nan 8.230 nan 0.000 0.427 110 D N 2.188 122.477 120.400 -0.185 0.000 2.470 110 D HA 0.111 4.771 4.640 0.034 0.000 0.226 110 D C 0.519 176.707 176.300 -0.187 0.000 1.196 110 D CA -0.184 53.711 54.000 -0.176 0.000 0.979 110 D CB 0.404 41.110 40.800 -0.156 0.000 1.059 110 D HN 0.267 nan 8.370 nan 0.000 0.515 111 V N 2.446 122.228 119.914 -0.221 0.000 3.067 111 V HA 0.480 4.620 4.120 0.034 0.000 0.388 111 V C 1.434 177.250 176.094 -0.464 0.000 1.330 111 V CA 0.035 62.150 62.300 -0.307 0.000 1.501 111 V CB 0.153 31.789 31.823 -0.310 0.000 1.382 111 V HN 0.366 nan 8.190 nan 0.000 0.532 112 G N 0.834 109.429 108.800 -0.342 0.000 2.394 112 G HA2 -0.127 3.854 3.960 0.034 0.000 0.214 112 G HA3 -0.127 3.854 3.960 0.034 0.000 0.214 112 G C 1.004 175.529 174.900 -0.625 0.000 1.176 112 G CA 0.835 45.720 45.100 -0.358 0.000 0.786 112 G HN 0.522 nan 8.290 nan 0.000 0.533 113 D N 1.275 121.386 120.400 -0.482 0.000 2.239 113 D HA -0.128 4.532 4.640 0.034 0.000 0.202 113 D C 2.675 178.691 176.300 -0.473 0.000 0.993 113 D CA 1.088 54.830 54.000 -0.430 0.000 0.874 113 D CB -0.330 40.403 40.800 -0.112 0.000 0.922 113 D HN 0.320 nan 8.370 nan 0.000 0.464 114 A N 0.038 122.487 122.820 -0.618 0.000 2.024 114 A HA -0.219 4.121 4.320 0.034 0.000 0.220 114 A C 1.753 178.793 177.584 -0.907 0.000 1.164 114 A CA 1.065 52.664 52.037 -0.729 0.000 0.643 114 A CB -0.794 17.612 19.000 -0.990 0.000 0.806 114 A HN 0.242 nan 8.150 nan 0.000 0.451 115 Y N -1.512 118.333 120.300 -0.758 0.000 2.395 115 Y HA 0.007 4.575 4.550 0.029 0.000 0.293 115 Y C 1.211 177.005 175.900 -0.175 0.000 1.123 115 Y CA 0.138 57.901 58.100 -0.562 0.000 1.227 115 Y CB -0.585 37.567 38.460 -0.514 0.000 1.012 115 Y HN 0.316 nan 8.280 nan 0.000 0.552 116 F N 0.114 120.123 119.950 0.099 0.000 2.708 116 F HA 0.022 4.569 4.527 0.032 0.000 0.299 116 F C 1.277 177.141 175.800 0.108 0.000 1.289 116 F CA 0.064 58.138 58.000 0.122 0.000 1.444 116 F CB -1.296 37.757 39.000 0.089 0.000 1.086 116 F HN 0.018 nan 8.300 nan 0.000 0.528 117 S N -2.280 113.579 115.700 0.266 0.000 2.937 117 S HA 0.458 4.948 4.470 0.034 0.000 0.252 117 S C -0.300 174.449 174.600 0.249 0.000 1.022 117 S CA -0.343 57.996 58.200 0.232 0.000 1.079 117 S CB -0.198 63.126 63.200 0.206 0.000 1.035 117 S HN -0.122 nan 8.310 nan 0.000 0.594 118 V N 3.772 123.848 119.914 0.271 0.000 2.623 118 V HA 0.540 4.680 4.120 0.034 0.000 0.304 118 V C -2.655 173.574 176.094 0.225 0.000 1.054 118 V CA -2.056 60.399 62.300 0.258 0.000 0.882 118 V CB 2.402 34.424 31.823 0.331 0.000 1.002 118 V HN 0.175 nan 8.190 nan 0.000 0.424 119 P HA 0.142 nan 4.420 nan 0.000 0.271 119 P C -0.631 176.760 177.300 0.152 0.000 1.220 119 P CA -0.209 62.982 63.100 0.152 0.000 0.768 119 P CB 1.386 33.155 31.700 0.114 0.000 0.848 120 L N 3.474 124.789 121.223 0.153 0.000 2.371 120 L HA 0.268 4.628 4.340 0.034 0.000 0.272 120 L C 0.371 177.301 176.870 0.101 0.000 1.124 120 L CA -0.217 54.706 54.840 0.137 0.000 0.816 120 L CB -0.125 42.020 42.059 0.142 0.000 1.129 120 L HN 0.274 nan 8.230 nan 0.000 0.448 121 D N 3.056 123.502 120.400 0.077 0.000 2.661 121 D HA -0.142 4.518 4.640 0.034 0.000 0.244 121 D C 1.167 177.513 176.300 0.078 0.000 1.196 121 D CA 0.861 54.896 54.000 0.059 0.000 0.881 121 D CB 0.542 41.347 40.800 0.009 0.000 1.141 121 D HN 0.751 nan 8.370 nan 0.000 0.530 122 E N 2.735 122.966 120.200 0.051 0.000 2.187 122 E HA -0.288 4.082 4.350 0.034 0.000 0.199 122 E C 1.105 177.710 176.600 0.009 0.000 1.004 122 E CA 1.335 57.753 56.400 0.030 0.000 0.813 122 E CB 0.208 29.921 29.700 0.022 0.000 0.736 122 E HN 0.648 nan 8.360 nan 0.000 0.468 123 D N -0.595 119.820 120.400 0.025 0.000 2.162 123 D HA -0.124 4.536 4.640 0.034 0.000 0.205 123 D C 1.694 177.978 176.300 -0.027 0.000 0.964 123 D CA 0.426 54.425 54.000 -0.001 0.000 0.847 123 D CB -0.225 40.593 40.800 0.031 0.000 0.988 123 D HN 0.237 nan 8.370 nan 0.000 0.480 124 F N 1.805 121.686 119.950 -0.114 0.000 2.546 124 F HA 0.001 4.550 4.527 0.037 0.000 0.298 124 F C 2.258 177.930 175.800 -0.212 0.000 1.120 124 F CA 0.557 58.491 58.000 -0.110 0.000 1.456 124 F CB 0.098 39.053 39.000 -0.074 0.000 1.088 124 F HN -0.142 nan 8.300 nan 0.000 0.572 125 R N 0.962 121.380 120.500 -0.137 0.000 2.127 125 R HA -0.203 4.157 4.340 0.034 0.000 0.238 125 R C 2.311 178.434 176.300 -0.294 0.000 1.134 125 R CA 1.741 57.738 56.100 -0.171 0.000 0.975 125 R CB -0.542 29.724 30.300 -0.056 0.000 0.865 125 R HN 0.418 nan 8.270 nan 0.000 0.447 126 K N 0.250 120.380 120.400 -0.450 0.000 2.113 126 K HA -0.201 4.139 4.320 0.034 0.000 0.208 126 K C 1.273 177.570 176.600 -0.506 0.000 1.047 126 K CA 1.707 57.719 56.287 -0.458 0.000 0.928 126 K CB -0.424 31.750 32.500 -0.543 0.000 0.716 126 K HN 0.195 nan 8.250 nan 0.000 0.446 127 Y N 2.541 122.499 120.300 -0.570 0.000 2.497 127 Y HA -0.067 4.502 4.550 0.032 0.000 0.292 127 Y C 2.303 178.027 175.900 -0.294 0.000 1.137 127 Y CA 1.283 59.012 58.100 -0.618 0.000 1.285 127 Y CB -0.689 37.210 38.460 -0.936 0.000 0.991 127 Y HN 0.337 nan 8.280 nan 0.000 0.556 128 T N -2.149 112.353 114.554 -0.086 0.000 3.219 128 T HA 0.499 4.869 4.350 0.034 0.000 0.249 128 T C 0.821 175.752 174.700 0.384 0.000 1.099 128 T CA 0.021 62.267 62.100 0.243 0.000 0.988 128 T CB -0.692 68.287 68.868 0.184 0.000 0.999 128 T HN 0.213 nan 8.240 nan 0.000 0.550 129 A N 1.757 124.697 122.820 0.199 0.000 2.483 129 A HA 0.577 4.917 4.320 0.034 0.000 0.238 129 A C -0.080 177.629 177.584 0.208 0.000 1.070 129 A CA -0.534 51.584 52.037 0.135 0.000 0.770 129 A CB -0.304 18.720 19.000 0.039 0.000 1.008 129 A HN 0.796 nan 8.150 nan 0.000 0.497 130 F N -1.228 118.746 119.950 0.040 0.000 2.645 130 F HA 0.781 5.327 4.527 0.032 0.000 0.310 130 F C -0.448 175.350 175.800 -0.004 0.000 1.102 130 F CA -0.769 57.217 58.000 -0.024 0.000 0.952 130 F CB 1.282 40.241 39.000 -0.069 0.000 1.326 130 F HN 0.383 nan 8.300 nan 0.000 0.456 131 T N 2.783 117.410 114.554 0.122 0.000 2.863 131 T HA 0.629 4.999 4.350 0.034 0.000 0.285 131 T C -0.614 174.147 174.700 0.101 0.000 1.009 131 T CA -0.504 61.608 62.100 0.019 0.000 0.989 131 T CB 1.627 70.476 68.868 -0.030 0.000 1.004 131 T HN 0.569 nan 8.240 nan 0.000 0.455 132 I N 5.203 125.823 120.570 0.082 0.000 2.354 132 I HA 0.349 4.539 4.170 0.034 0.000 0.292 132 I C -1.911 174.216 176.117 0.017 0.000 0.989 132 I CA -2.362 58.986 61.300 0.080 0.000 1.188 132 I CB 2.059 40.134 38.000 0.125 0.000 1.342 132 I HN 0.358 nan 8.210 nan 0.000 0.457 133 P HA 0.270 nan 4.420 nan 0.000 0.282 133 P C -1.048 176.244 177.300 -0.013 0.000 1.287 133 P CA -0.417 62.676 63.100 -0.012 0.000 0.792 133 P CB 1.312 33.005 31.700 -0.012 0.000 1.163 134 S N -1.020 114.671 115.700 -0.014 0.000 2.541 134 S HA 0.545 5.035 4.470 0.034 0.000 0.280 134 S C 0.355 174.947 174.600 -0.013 0.000 1.112 134 S CA -1.013 57.178 58.200 -0.016 0.000 0.925 134 S CB 0.469 63.658 63.200 -0.019 0.000 1.067 134 S HN 0.492 nan 8.310 nan 0.000 0.479 135 I N 0.410 120.971 120.570 -0.014 0.000 2.752 135 I HA 0.253 4.444 4.170 0.034 0.000 0.289 135 I C 0.623 176.734 176.117 -0.009 0.000 1.197 135 I CA 0.224 61.518 61.300 -0.011 0.000 1.432 135 I CB -0.437 37.556 38.000 -0.011 0.000 1.359 135 I HN 0.960 nan 8.210 nan 0.000 0.571 136 N N 4.360 123.056 118.700 -0.006 0.000 2.735 136 N HA -0.271 4.489 4.740 0.034 0.000 0.248 136 N C -0.214 175.291 175.510 -0.008 0.000 1.083 136 N CA 1.141 54.188 53.050 -0.006 0.000 0.703 136 N CB -1.311 37.172 38.487 -0.006 0.000 1.005 136 N HN 0.917 nan 8.380 nan 0.000 0.550 137 N N -0.420 118.274 118.700 -0.009 0.000 2.698 137 N HA -0.252 4.508 4.740 0.034 0.000 0.258 137 N C 0.863 176.365 175.510 -0.014 0.000 0.978 137 N CA 1.295 54.338 53.050 -0.011 0.000 0.777 137 N CB -0.588 37.894 38.487 -0.009 0.000 0.907 137 N HN 0.780 nan 8.380 nan 0.000 0.543 138 E N -0.553 119.638 120.200 -0.015 0.000 2.107 138 E HA -0.083 4.287 4.350 0.034 0.000 0.191 138 E C 0.376 176.964 176.600 -0.020 0.000 0.982 138 E CA 1.235 57.625 56.400 -0.017 0.000 0.809 138 E CB 0.351 30.042 29.700 -0.016 0.000 0.756 138 E HN 0.562 nan 8.360 nan 0.000 0.459 139 T N -1.244 113.296 114.554 -0.024 0.000 2.916 139 T HA 0.468 4.838 4.350 0.034 0.000 0.305 139 T C -2.811 171.868 174.700 -0.034 0.000 1.119 139 T CA -1.936 60.146 62.100 -0.030 0.000 1.008 139 T CB 1.585 70.434 68.868 -0.033 0.000 1.129 139 T HN -0.220 nan 8.240 nan 0.000 0.480 140 P HA 0.291 nan 4.420 nan 0.000 0.267 140 P C 0.684 177.953 177.300 -0.053 0.000 1.201 140 P CA 0.128 63.200 63.100 -0.046 0.000 0.775 140 P CB 0.072 31.740 31.700 -0.054 0.000 0.854 141 G N 2.322 111.091 108.800 -0.053 0.000 2.432 141 G HA2 0.221 4.201 3.960 0.034 0.000 0.239 141 G HA3 0.221 4.201 3.960 0.034 0.000 0.239 141 G C -0.272 174.575 174.900 -0.088 0.000 1.291 141 G CA -0.385 44.683 45.100 -0.055 0.000 0.863 141 G HN 0.377 nan 8.290 nan 0.000 0.560 142 I N 2.136 122.654 120.570 -0.086 0.000 2.312 142 I HA 0.254 4.444 4.170 0.034 0.000 0.291 142 I C 0.827 176.782 176.117 -0.270 0.000 1.031 142 I CA -0.219 60.980 61.300 -0.169 0.000 1.293 142 I CB 0.603 38.550 38.000 -0.088 0.000 1.403 142 I HN 0.461 nan 8.210 nan 0.000 0.484 143 R N 5.990 126.241 120.500 -0.413 0.000 2.598 143 R HA 0.722 5.082 4.340 0.034 0.000 0.279 143 R C -1.283 174.537 176.300 -0.799 0.000 0.984 143 R CA -0.684 55.130 56.100 -0.476 0.000 0.999 143 R CB 1.552 31.662 30.300 -0.317 0.000 1.114 143 R HN 0.351 nan 8.270 nan 0.000 0.493 144 Y N -0.469 119.401 120.300 -0.718 0.000 2.677 144 Y HA 0.288 4.858 4.550 0.033 0.000 0.334 144 Y C -0.289 175.258 175.900 -0.589 0.000 1.154 144 Y CA -0.933 56.751 58.100 -0.693 0.000 1.070 144 Y CB 2.308 40.219 38.460 -0.914 0.000 1.294 144 Y HN 0.575 nan 8.280 nan 0.000 0.475 145 Q N -0.733 119.004 119.800 -0.105 0.000 2.565 145 Q HA 0.548 4.908 4.340 0.034 0.000 0.294 145 Q C -2.210 173.847 176.000 0.095 0.000 1.005 145 Q CA -1.184 54.654 55.803 0.058 0.000 0.771 145 Q CB 2.250 30.994 28.738 0.011 0.000 1.486 145 Q HN 0.589 nan 8.270 nan 0.000 0.422 146 Y N 0.632 121.000 120.300 0.114 0.000 2.352 146 Y HA 0.366 4.935 4.550 0.032 0.000 0.326 146 Y C 0.702 176.631 175.900 0.047 0.000 1.166 146 Y CA -0.282 57.879 58.100 0.102 0.000 1.182 146 Y CB 1.383 39.914 38.460 0.119 0.000 1.216 146 Y HN 0.702 nan 8.280 nan 0.000 0.474 147 N N 0.679 119.493 118.700 0.189 0.000 2.166 147 N HA 0.097 4.857 4.740 0.034 0.000 0.213 147 N C -0.993 174.622 175.510 0.175 0.000 1.222 147 N CA 0.363 53.490 53.050 0.130 0.000 0.900 147 N CB 1.673 40.200 38.487 0.067 0.000 1.055 147 N HN 0.347 nan 8.380 nan 0.000 0.515 148 V N 0.745 120.823 119.914 0.274 0.000 3.078 148 V HA 0.420 4.560 4.120 0.034 0.000 0.311 148 V C -0.770 175.541 176.094 0.362 0.000 1.138 148 V CA -0.909 61.572 62.300 0.303 0.000 1.007 148 V CB 2.154 34.166 31.823 0.314 0.000 1.045 148 V HN -0.052 nan 8.190 nan 0.000 0.432 149 L N 6.270 127.672 121.223 0.298 0.000 2.737 149 L HA 0.156 4.516 4.340 0.034 0.000 0.279 149 L C -1.965 175.001 176.870 0.160 0.000 1.200 149 L CA -0.614 54.355 54.840 0.216 0.000 0.952 149 L CB 0.026 42.206 42.059 0.202 0.000 1.240 149 L HN 0.560 nan 8.230 nan 0.000 0.486 150 P HA 0.131 nan 4.420 nan 0.000 0.281 150 P C -1.189 175.940 177.300 -0.284 0.000 1.249 150 P CA -0.637 62.124 63.100 -0.565 0.000 0.810 150 P CB 0.874 31.666 31.700 -1.514 0.000 1.008 151 Q N 0.410 120.178 119.800 -0.053 0.000 2.288 151 Q HA 0.458 4.818 4.340 0.034 0.000 0.254 151 Q C 1.002 177.025 176.000 0.038 0.000 0.932 151 Q CA 0.125 55.912 55.803 -0.028 0.000 0.902 151 Q CB 0.447 29.237 28.738 0.087 0.000 1.203 151 Q HN 0.868 nan 8.270 nan 0.000 0.415 152 G N 1.850 110.649 108.800 -0.000 0.000 2.141 152 G HA2 -0.233 3.747 3.960 0.034 0.000 0.231 152 G HA3 -0.233 3.747 3.960 0.034 0.000 0.231 152 G C -1.000 173.962 174.900 0.102 0.000 0.984 152 G CA -0.204 44.971 45.100 0.123 0.000 0.660 152 G HN 0.642 nan 8.290 nan 0.000 0.525 153 W N 1.970 123.042 121.300 -0.380 0.000 2.417 153 W HA 0.738 5.415 4.660 0.029 0.000 0.315 153 W C 0.794 177.028 176.519 -0.475 0.000 1.045 153 W CA -1.688 55.357 57.345 -0.500 0.000 1.221 153 W CB 0.951 29.972 29.460 -0.731 0.000 1.309 153 W HN -0.130 nan 8.180 nan 0.000 0.453 154 K N 3.058 122.926 120.400 -0.886 0.000 2.293 154 K HA -0.139 4.201 4.320 0.034 0.000 0.204 154 K C 1.812 177.588 176.600 -1.374 0.000 1.045 154 K CA 1.560 57.057 56.287 -1.317 0.000 0.933 154 K CB -0.666 30.596 32.500 -2.063 0.000 0.736 154 K HN 0.821 nan 8.250 nan 0.000 0.463 155 G N 0.386 107.928 108.800 -2.097 0.000 2.430 155 G HA2 -0.159 3.821 3.960 0.034 0.000 0.216 155 G HA3 -0.159 3.821 3.960 0.034 0.000 0.216 155 G C 1.662 176.022 174.900 -0.900 0.000 1.146 155 G CA 0.495 44.603 45.100 -1.654 0.000 0.793 155 G HN 0.217 nan 8.290 nan 0.000 0.537 156 S N 1.812 117.008 115.700 -0.840 0.000 2.359 156 S HA -0.117 4.373 4.470 0.034 0.000 0.222 156 S C 0.350 174.748 174.600 -0.337 0.000 1.038 156 S CA 1.774 59.672 58.200 -0.503 0.000 1.051 156 S CB -0.977 61.660 63.200 -0.939 0.000 0.944 156 S HN 0.424 nan 8.310 nan 0.000 0.433 157 P HA -0.022 nan 4.420 nan 0.000 0.220 157 P C 1.145 178.468 177.300 0.038 0.000 1.148 157 P CA 1.460 64.596 63.100 0.061 0.000 0.803 157 P CB -0.073 31.584 31.700 -0.072 0.000 0.782 158 A N -0.104 122.646 122.820 -0.117 0.000 1.897 158 A HA -0.082 4.258 4.320 0.034 0.000 0.215 158 A C 2.339 179.906 177.584 -0.028 0.000 1.181 158 A CA 1.112 53.071 52.037 -0.130 0.000 0.620 158 A CB -1.339 17.465 19.000 -0.328 0.000 0.821 158 A HN 0.124 nan 8.150 nan 0.000 0.443 159 I N -2.364 118.258 120.570 0.087 0.000 2.277 159 I HA -0.108 4.083 4.170 0.034 0.000 0.243 159 I C 2.129 178.362 176.117 0.193 0.000 1.094 159 I CA 1.016 62.429 61.300 0.189 0.000 1.393 159 I CB -0.209 37.951 38.000 0.268 0.000 1.078 159 I HN 0.364 nan 8.210 nan 0.000 0.417 160 F N 1.549 121.565 119.950 0.110 0.000 2.722 160 F HA -0.144 4.422 4.527 0.065 0.000 0.298 160 F C 2.411 178.236 175.800 0.042 0.000 1.175 160 F CA 0.931 59.002 58.000 0.119 0.000 1.462 160 F CB -0.349 38.803 39.000 0.252 0.000 1.111 160 F HN 0.093 nan 8.300 nan 0.000 0.592 161 Q N -0.736 119.104 119.800 0.067 0.000 2.124 161 Q HA -0.202 4.158 4.340 0.034 0.000 0.202 161 Q C 2.406 178.321 176.000 -0.143 0.000 0.977 161 Q CA 1.711 57.495 55.803 -0.031 0.000 0.850 161 Q CB -0.255 28.478 28.738 -0.008 0.000 0.901 161 Q HN 0.377 nan 8.270 nan 0.000 0.429 162 S N 0.039 115.658 115.700 -0.135 0.000 2.353 162 S HA -0.181 4.309 4.470 0.034 0.000 0.222 162 S C 1.997 176.460 174.600 -0.228 0.000 1.035 162 S CA 1.803 59.923 58.200 -0.134 0.000 1.025 162 S CB -0.343 62.809 63.200 -0.080 0.000 0.902 162 S HN 0.713 nan 8.310 nan 0.000 0.440 163 S N 0.338 115.802 115.700 -0.393 0.000 2.428 163 S HA -0.053 4.437 4.470 0.034 0.000 0.230 163 S C 1.803 176.048 174.600 -0.593 0.000 1.014 163 S CA 1.184 59.096 58.200 -0.481 0.000 0.957 163 S CB -0.433 62.419 63.200 -0.580 0.000 0.784 163 S HN 0.459 nan 8.310 nan 0.000 0.499 164 M N 2.465 121.661 119.600 -0.673 0.000 2.175 164 M HA 0.058 4.558 4.480 0.034 0.000 0.264 164 M C 2.229 178.377 176.300 -0.253 0.000 1.063 164 M CA 1.831 56.895 55.300 -0.394 0.000 1.119 164 M CB -1.428 31.099 32.600 -0.122 0.000 1.377 164 M HN 0.345 nan 8.290 nan 0.000 0.415 165 T N -0.482 113.955 114.554 -0.196 0.000 2.962 165 T HA -0.121 4.249 4.350 0.034 0.000 0.270 165 T C 1.826 176.446 174.700 -0.133 0.000 1.088 165 T CA 1.553 63.580 62.100 -0.121 0.000 1.127 165 T CB -0.192 68.631 68.868 -0.075 0.000 0.883 165 T HN 0.530 nan 8.240 nan 0.000 0.493 166 K N 0.136 120.427 120.400 -0.183 0.000 2.186 166 K HA 0.154 4.494 4.320 0.034 0.000 0.202 166 K C 2.035 178.438 176.600 -0.327 0.000 1.052 166 K CA 0.645 56.843 56.287 -0.150 0.000 0.965 166 K CB -0.066 32.389 32.500 -0.074 0.000 0.746 166 K HN 0.391 nan 8.250 nan 0.000 0.457 167 I N 1.163 121.387 120.570 -0.578 0.000 2.546 167 I HA -0.196 3.994 4.170 0.034 0.000 0.255 167 I C 1.655 177.456 176.117 -0.526 0.000 1.163 167 I CA 0.825 61.463 61.300 -1.104 0.000 1.457 167 I CB 0.016 37.379 38.000 -1.061 0.000 1.092 167 I HN 0.147 nan 8.210 nan 0.000 0.434 168 L N -0.071 121.008 121.223 -0.239 0.000 2.529 168 L HA 0.005 4.365 4.340 0.034 0.000 0.223 168 L C 2.305 179.201 176.870 0.043 0.000 1.113 168 L CA 0.136 54.957 54.840 -0.032 0.000 0.861 168 L CB -0.296 41.733 42.059 -0.050 0.000 1.012 168 L HN 0.110 nan 8.230 nan 0.000 0.461 169 E N 1.453 121.653 120.200 -0.001 0.000 2.086 169 E HA -0.223 4.147 4.350 0.034 0.000 0.205 169 E C -0.612 176.021 176.600 0.054 0.000 1.027 169 E CA 2.189 58.608 56.400 0.032 0.000 0.830 169 E CB -0.970 28.750 29.700 0.034 0.000 0.751 169 E HN 0.265 nan 8.360 nan 0.000 0.456 170 P HA -0.107 nan 4.420 nan 0.000 0.213 170 P C 1.260 178.534 177.300 -0.042 0.000 1.170 170 P CA 1.188 64.302 63.100 0.022 0.000 0.893 170 P CB -0.275 31.454 31.700 0.049 0.000 0.784 171 F N 0.858 120.665 119.950 -0.239 0.000 2.120 171 F HA -0.225 4.321 4.527 0.031 0.000 0.300 171 F C 1.982 177.731 175.800 -0.085 0.000 1.095 171 F CA 1.765 59.644 58.000 -0.202 0.000 1.249 171 F CB -0.302 38.603 39.000 -0.159 0.000 0.995 171 F HN -0.212 nan 8.300 nan 0.000 0.480 172 K N -0.242 120.275 120.400 0.195 0.000 2.211 172 K HA -0.184 4.156 4.320 0.034 0.000 0.203 172 K C 2.076 178.688 176.600 0.020 0.000 1.050 172 K CA 1.109 57.468 56.287 0.121 0.000 0.945 172 K CB -0.115 32.447 32.500 0.103 0.000 0.732 172 K HN 0.233 nan 8.250 nan 0.000 0.451 173 K N 0.610 121.005 120.400 -0.009 0.000 2.116 173 K HA -0.067 4.273 4.320 0.034 0.000 0.203 173 K C 1.558 178.115 176.600 -0.071 0.000 1.052 173 K CA 0.847 57.117 56.287 -0.028 0.000 0.952 173 K CB 0.376 32.867 32.500 -0.015 0.000 0.729 173 K HN -0.012 nan 8.250 nan 0.000 0.446 174 Q N 0.190 119.907 119.800 -0.137 0.000 2.403 174 Q HA 0.047 4.407 4.340 0.034 0.000 0.203 174 Q C -0.349 175.514 176.000 -0.228 0.000 0.932 174 Q CA 0.622 56.314 55.803 -0.185 0.000 0.945 174 Q CB 0.464 29.053 28.738 -0.248 0.000 1.045 174 Q HN 0.342 nan 8.270 nan 0.000 0.511 175 N N 0.381 118.962 118.700 -0.198 0.000 2.639 175 N HA 0.066 4.826 4.740 0.034 0.000 0.265 175 N C -2.297 173.188 175.510 -0.042 0.000 1.689 175 N CA -0.466 52.491 53.050 -0.155 0.000 0.813 175 N CB 1.218 39.536 38.487 -0.281 0.000 1.353 175 N HN -0.053 nan 8.380 nan 0.000 0.510 176 P HA -0.081 nan 4.420 nan 0.000 0.234 176 P C -0.363 176.946 177.300 0.015 0.000 1.162 176 P CA 1.061 64.163 63.100 0.002 0.000 0.759 176 P CB 0.329 32.026 31.700 -0.005 0.000 0.813 177 D N -0.334 120.075 120.400 0.014 0.000 2.424 177 D HA 0.248 4.908 4.640 0.034 0.000 0.220 177 D C 0.592 176.922 176.300 0.051 0.000 1.150 177 D CA 0.025 54.041 54.000 0.026 0.000 0.831 177 D CB 0.514 41.324 40.800 0.017 0.000 0.981 177 D HN 0.304 nan 8.370 nan 0.000 0.500 178 I N 0.823 121.436 120.570 0.071 0.000 2.465 178 I HA 0.232 4.422 4.170 0.034 0.000 0.291 178 I C -0.347 175.833 176.117 0.105 0.000 1.014 178 I CA -0.941 60.425 61.300 0.110 0.000 1.093 178 I CB 2.733 40.836 38.000 0.172 0.000 1.267 178 I HN -0.393 nan 8.210 nan 0.000 0.431 179 V N 7.219 127.190 119.914 0.095 0.000 2.472 179 V HA 0.491 4.631 4.120 0.034 0.000 0.290 179 V C -0.070 176.088 176.094 0.107 0.000 1.037 179 V CA -0.424 61.924 62.300 0.080 0.000 0.908 179 V CB 1.857 33.705 31.823 0.042 0.000 0.985 179 V HN 0.453 nan 8.190 nan 0.000 0.454 180 I N 4.887 125.524 120.570 0.112 0.000 2.478 180 I HA 0.439 4.629 4.170 0.034 0.000 0.287 180 I C -1.479 174.754 176.117 0.194 0.000 1.042 180 I CA -0.640 60.736 61.300 0.126 0.000 1.067 180 I CB 1.857 39.895 38.000 0.063 0.000 1.233 180 I HN 0.600 nan 8.210 nan 0.000 0.431 181 Y N 5.886 126.248 120.300 0.104 0.000 2.462 181 Y HA 0.436 5.007 4.550 0.036 0.000 0.346 181 Y C -0.808 175.230 175.900 0.230 0.000 0.976 181 Y CA -0.750 57.431 58.100 0.134 0.000 1.044 181 Y CB 1.892 40.411 38.460 0.099 0.000 1.230 181 Y HN 0.536 nan 8.280 nan 0.000 0.455 182 Q N 5.162 124.671 119.800 -0.485 0.000 2.307 182 Q HA 0.347 4.707 4.340 0.034 0.000 0.262 182 Q C -2.270 173.414 176.000 -0.526 0.000 0.961 182 Q CA -0.836 54.767 55.803 -0.334 0.000 0.882 182 Q CB 1.248 29.883 28.738 -0.171 0.000 1.264 182 Q HN 0.762 nan 8.270 nan 0.000 0.446 183 Y N 6.579 126.763 120.300 -0.193 0.000 2.373 183 Y HA 0.276 4.847 4.550 0.035 0.000 0.327 183 Y C 0.105 176.077 175.900 0.120 0.000 1.036 183 Y CA -0.335 57.757 58.100 -0.014 0.000 1.265 183 Y CB 0.469 39.092 38.460 0.271 0.000 1.108 183 Y HN 1.015 nan 8.280 nan 0.000 0.471 184 M N 1.092 120.444 119.600 -0.413 0.000 7.319 184 M HA -0.403 4.097 4.480 0.034 0.000 0.292 184 M C -0.161 176.161 176.300 0.037 0.000 0.480 184 M CA 2.273 57.423 55.300 -0.251 0.000 1.311 184 M CB -0.881 31.563 32.600 -0.259 0.000 0.421 184 M HN 0.561 nan 8.290 nan 0.000 0.545 185 D N 1.520 121.978 120.400 0.097 0.000 2.434 185 D HA 0.280 4.940 4.640 0.034 0.000 0.232 185 D C -0.875 175.424 176.300 -0.002 0.000 1.166 185 D CA 0.444 54.500 54.000 0.093 0.000 0.830 185 D CB -0.117 40.715 40.800 0.054 0.000 0.960 185 D HN 0.256 nan 8.370 nan 0.000 0.497 186 D N 0.154 120.575 120.400 0.036 0.000 2.671 186 D HA 0.382 5.042 4.640 0.034 0.000 0.232 186 D C -0.970 175.273 176.300 -0.094 0.000 1.114 186 D CA -0.607 53.353 54.000 -0.066 0.000 0.858 186 D CB 2.384 43.164 40.800 -0.034 0.000 1.544 186 D HN -0.142 nan 8.370 nan 0.000 0.471 187 L N 2.318 123.413 121.223 -0.213 0.000 2.372 187 L HA 0.372 4.732 4.340 0.034 0.000 0.273 187 L C -1.629 175.129 176.870 -0.186 0.000 0.989 187 L CA -0.525 54.237 54.840 -0.129 0.000 0.841 187 L CB 0.781 42.759 42.059 -0.135 0.000 1.225 187 L HN 0.272 nan 8.230 nan 0.000 0.414 188 Y N 4.241 124.600 120.300 0.097 0.000 2.367 188 Y HA 0.542 5.111 4.550 0.033 0.000 0.342 188 Y C -0.070 175.892 175.900 0.103 0.000 0.979 188 Y CA -0.485 57.697 58.100 0.136 0.000 1.161 188 Y CB 1.413 40.012 38.460 0.233 0.000 1.155 188 Y HN 0.229 nan 8.280 nan 0.000 0.503 189 V N 3.589 123.603 119.914 0.166 0.000 2.378 189 V HA 0.727 4.868 4.120 0.034 0.000 0.288 189 V C 0.218 176.425 176.094 0.189 0.000 1.016 189 V CA -0.762 61.611 62.300 0.122 0.000 0.840 189 V CB 1.436 33.267 31.823 0.015 0.000 0.994 189 V HN 0.896 nan 8.190 nan 0.000 0.431 190 G N 2.784 111.694 108.800 0.184 0.000 2.495 190 G HA2 0.728 4.708 3.960 0.034 0.000 0.318 190 G HA3 0.728 4.708 3.960 0.034 0.000 0.318 190 G C -0.577 174.449 174.900 0.210 0.000 1.257 190 G CA -0.304 44.922 45.100 0.210 0.000 0.962 190 G HN 0.891 nan 8.290 nan 0.000 0.483 191 S N 0.004 115.876 115.700 0.287 0.000 2.595 191 S HA 0.524 5.015 4.470 0.034 0.000 0.281 191 S C -0.714 173.969 174.600 0.140 0.000 1.117 191 S CA -0.769 57.572 58.200 0.235 0.000 0.873 191 S CB 2.513 65.931 63.200 0.363 0.000 1.108 191 S HN 0.288 nan 8.310 nan 0.000 0.477 192 D N 0.999 121.458 120.400 0.098 0.000 2.363 192 D HA 0.305 4.965 4.640 0.034 0.000 0.214 192 D C 0.446 176.781 176.300 0.059 0.000 1.093 192 D CA 0.065 54.096 54.000 0.051 0.000 0.837 192 D CB -0.026 40.791 40.800 0.029 0.000 0.948 192 D HN 0.475 nan 8.370 nan 0.000 0.507 193 L N 0.632 121.918 121.223 0.106 0.000 2.472 193 L HA 0.110 4.470 4.340 0.034 0.000 0.260 193 L C 1.237 178.161 176.870 0.090 0.000 1.209 193 L CA -0.377 54.522 54.840 0.099 0.000 0.817 193 L CB 0.481 42.620 42.059 0.133 0.000 1.106 193 L HN -0.074 nan 8.230 nan 0.000 0.479 194 E N 0.626 120.868 120.200 0.071 0.000 2.418 194 E HA -0.094 4.277 4.350 0.034 0.000 0.261 194 E C 0.826 177.481 176.600 0.092 0.000 1.070 194 E CA -0.184 56.249 56.400 0.055 0.000 0.931 194 E CB 0.919 30.644 29.700 0.041 0.000 0.954 194 E HN 0.491 nan 8.360 nan 0.000 0.439 195 I N 4.185 124.795 120.570 0.066 0.000 2.118 195 I HA -0.209 3.981 4.170 0.034 0.000 0.241 195 I C 1.979 178.189 176.117 0.154 0.000 1.070 195 I CA 2.567 63.926 61.300 0.100 0.000 1.327 195 I CB -0.871 37.166 38.000 0.063 0.000 1.034 195 I HN 0.704 nan 8.210 nan 0.000 0.405 196 G N -0.776 108.090 108.800 0.110 0.000 2.432 196 G HA2 -0.253 3.727 3.960 0.034 0.000 0.219 196 G HA3 -0.253 3.727 3.960 0.034 0.000 0.219 196 G C 1.590 176.555 174.900 0.108 0.000 1.135 196 G CA 0.550 45.714 45.100 0.108 0.000 0.767 196 G HN 0.461 nan 8.290 nan 0.000 0.550 197 Q N -0.439 119.425 119.800 0.107 0.000 2.389 197 Q HA -0.030 4.330 4.340 0.034 0.000 0.204 197 Q C 1.962 178.041 176.000 0.131 0.000 0.944 197 Q CA 0.850 56.709 55.803 0.094 0.000 0.908 197 Q CB -0.015 28.767 28.738 0.073 0.000 1.002 197 Q HN 0.772 nan 8.270 nan 0.000 0.493 198 H N -0.148 118.966 119.070 0.073 0.000 2.329 198 H HA 0.036 4.612 4.556 0.034 0.000 0.306 198 H C 1.862 177.251 175.328 0.101 0.000 1.062 198 H CA 1.390 57.491 56.048 0.088 0.000 1.364 198 H CB 0.340 30.158 29.762 0.094 0.000 1.409 198 H HN -0.050 nan 8.280 nan 0.000 0.519 199 R N -0.047 120.598 120.500 0.243 0.000 2.119 199 R HA -0.129 4.231 4.340 0.034 0.000 0.246 199 R C 2.350 178.698 176.300 0.079 0.000 1.146 199 R CA 2.047 58.254 56.100 0.177 0.000 0.962 199 R CB -0.902 29.509 30.300 0.185 0.000 0.863 199 R HN 0.402 nan 8.270 nan 0.000 0.442 200 T N 0.184 114.777 114.554 0.065 0.000 2.612 200 T HA -0.156 4.214 4.350 0.034 0.000 0.259 200 T C 1.688 176.412 174.700 0.041 0.000 1.065 200 T CA 1.602 63.727 62.100 0.042 0.000 1.167 200 T CB -0.313 68.578 68.868 0.038 0.000 0.863 200 T HN 0.095 nan 8.240 nan 0.000 0.407 201 K N 0.868 121.288 120.400 0.034 0.000 2.173 201 K HA -0.094 4.246 4.320 0.034 0.000 0.207 201 K C 1.975 178.629 176.600 0.089 0.000 1.046 201 K CA 1.171 57.502 56.287 0.073 0.000 0.929 201 K CB -0.613 31.912 32.500 0.042 0.000 0.720 201 K HN 0.232 nan 8.250 nan 0.000 0.453 202 I N 0.550 121.092 120.570 -0.046 0.000 2.233 202 I HA -0.161 4.030 4.170 0.034 0.000 0.243 202 I C 2.129 178.246 176.117 -0.000 0.000 1.093 202 I CA 1.272 62.533 61.300 -0.066 0.000 1.380 202 I CB -1.040 36.910 38.000 -0.084 0.000 1.067 202 I HN 0.302 nan 8.210 nan 0.000 0.413 203 E N 1.339 121.557 120.200 0.030 0.000 2.209 203 E HA -0.228 4.142 4.350 0.034 0.000 0.196 203 E C 1.999 178.636 176.600 0.061 0.000 0.993 203 E CA 1.406 57.830 56.400 0.039 0.000 0.819 203 E CB -0.012 29.708 29.700 0.033 0.000 0.745 203 E HN 0.468 nan 8.360 nan 0.000 0.477 204 E N -0.625 119.638 120.200 0.105 0.000 2.112 204 E HA -0.126 4.244 4.350 0.034 0.000 0.190 204 E C 1.930 178.678 176.600 0.246 0.000 0.979 204 E CA 0.727 57.233 56.400 0.176 0.000 0.814 204 E CB -0.128 29.698 29.700 0.210 0.000 0.762 204 E HN 0.213 nan 8.360 nan 0.000 0.460 205 L N 1.615 122.935 121.223 0.162 0.000 2.083 205 L HA -0.138 4.222 4.340 0.034 0.000 0.209 205 L C 2.052 178.875 176.870 -0.078 0.000 1.083 205 L CA 1.611 56.349 54.840 -0.170 0.000 0.752 205 L CB -0.208 41.494 42.059 -0.596 0.000 0.899 205 L HN -0.057 nan 8.230 nan 0.000 0.433 206 R N -0.860 119.620 120.500 -0.034 0.000 2.096 206 R HA -0.150 4.210 4.340 0.034 0.000 0.235 206 R C 2.131 178.443 176.300 0.020 0.000 1.127 206 R CA 1.286 57.370 56.100 -0.026 0.000 0.968 206 R CB -0.383 29.911 30.300 -0.010 0.000 0.861 206 R HN 0.523 nan 8.270 nan 0.000 0.440 207 Q N -0.092 119.752 119.800 0.074 0.000 1.990 207 Q HA -0.185 4.175 4.340 0.034 0.000 0.200 207 Q C 2.061 178.156 176.000 0.159 0.000 0.980 207 Q CA 1.624 57.491 55.803 0.106 0.000 0.832 207 Q CB -0.821 27.991 28.738 0.124 0.000 0.897 207 Q HN 0.468 nan 8.270 nan 0.000 0.427 208 H N 0.775 119.917 119.070 0.119 0.000 2.426 208 H HA -0.074 4.502 4.556 0.033 0.000 0.298 208 H C 1.908 177.340 175.328 0.174 0.000 1.107 208 H CA 1.470 57.626 56.048 0.180 0.000 1.298 208 H CB -0.220 29.681 29.762 0.233 0.000 1.377 208 H HN 0.109 nan 8.280 nan 0.000 0.519 209 L N -0.975 120.195 121.223 -0.088 0.000 2.068 209 L HA -0.086 4.274 4.340 0.034 0.000 0.204 209 L C 2.381 179.251 176.870 0.001 0.000 1.076 209 L CA 0.770 55.521 54.840 -0.147 0.000 0.753 209 L CB -0.436 41.539 42.059 -0.140 0.000 0.910 209 L HN 0.278 nan 8.230 nan 0.000 0.439 210 L N 0.358 121.594 121.223 0.023 0.000 2.189 210 L HA -0.188 4.172 4.340 0.034 0.000 0.214 210 L C 2.320 179.233 176.870 0.072 0.000 1.097 210 L CA 1.699 56.565 54.840 0.043 0.000 0.764 210 L CB -0.519 41.562 42.059 0.036 0.000 0.900 210 L HN 0.098 nan 8.230 nan 0.000 0.436 211 R N -2.029 118.533 120.500 0.104 0.000 2.328 211 R HA -0.086 4.274 4.340 0.034 0.000 0.200 211 R C 0.879 177.238 176.300 0.097 0.000 0.983 211 R CA 0.291 56.449 56.100 0.096 0.000 1.062 211 R CB -0.156 30.232 30.300 0.146 0.000 0.956 211 R HN 0.468 nan 8.270 nan 0.000 0.479 212 W N -0.770 120.485 121.300 -0.075 0.000 2.304 212 W HA 0.215 4.871 4.660 -0.006 0.000 0.326 212 W C 0.465 176.963 176.519 -0.035 0.000 0.920 212 W CA 0.603 57.906 57.345 -0.070 0.000 1.518 212 W CB 1.300 30.673 29.460 -0.145 0.000 1.112 212 W HN 0.282 nan 8.180 nan 0.000 0.528 213 G N 1.289 110.191 108.800 0.168 0.000 2.254 213 G HA2 -0.280 3.701 3.960 0.034 0.000 0.225 213 G HA3 -0.280 3.701 3.960 0.034 0.000 0.225 213 G C -0.299 174.650 174.900 0.081 0.000 1.003 213 G CA -0.094 45.075 45.100 0.115 0.000 0.622 213 G HN -0.025 nan 8.290 nan 0.000 0.507 214 L N 3.078 124.345 121.223 0.073 0.000 2.369 214 L HA 0.547 4.907 4.340 0.034 0.000 0.279 214 L C 1.178 178.029 176.870 -0.031 0.000 1.108 214 L CA 0.699 55.530 54.840 -0.015 0.000 0.852 214 L CB 0.900 42.923 42.059 -0.060 0.000 1.169 214 L HN 0.445 nan 8.230 nan 0.000 0.452 215 T N -0.727 113.801 114.554 -0.043 0.000 2.895 215 T HA 0.811 5.181 4.350 0.034 0.000 0.283 215 T C 0.032 174.691 174.700 -0.068 0.000 1.014 215 T CA -0.723 61.355 62.100 -0.036 0.000 1.037 215 T CB 1.545 70.406 68.868 -0.010 0.000 1.006 215 T HN 0.583 nan 8.240 nan 0.000 0.468 216 T N 0.097 114.614 114.554 -0.061 0.000 2.861 216 T HA 0.624 4.994 4.350 0.034 0.000 0.287 216 T C -2.988 171.677 174.700 -0.059 0.000 1.003 216 T CA -1.859 60.193 62.100 -0.080 0.000 0.977 216 T CB 0.672 69.485 68.868 -0.092 0.000 0.996 216 T HN 0.492 nan 8.240 nan 0.000 0.448 217 P HA 0.067 nan 4.420 nan 0.000 0.265 217 P C -0.612 176.661 177.300 -0.044 0.000 1.167 217 P CA 0.165 63.232 63.100 -0.056 0.000 0.760 217 P CB 0.235 31.885 31.700 -0.083 0.000 0.783 218 D N 2.616 123.002 120.400 -0.024 0.000 2.411 218 D HA 0.108 4.768 4.640 0.034 0.000 0.225 218 D C -0.209 176.088 176.300 -0.006 0.000 1.156 218 D CA -0.213 53.787 54.000 0.000 0.000 0.874 218 D CB 0.146 40.953 40.800 0.011 0.000 1.034 218 D HN 0.115 nan 8.370 nan 0.000 0.502 219 K N 2.758 123.156 120.400 -0.003 0.000 2.298 219 K HA 0.171 4.511 4.320 0.034 0.000 0.280 219 K C 0.583 177.169 176.600 -0.024 0.000 1.032 219 K CA -0.514 55.751 56.287 -0.038 0.000 0.958 219 K CB 1.056 33.511 32.500 -0.075 0.000 0.978 219 K HN 0.356 nan 8.250 nan 0.000 0.472 220 K N 1.641 122.024 120.400 -0.028 0.000 2.098 220 K HA 0.238 4.579 4.320 0.034 0.000 0.257 220 K C -0.921 175.527 176.600 -0.253 0.000 0.999 220 K CA -0.527 55.748 56.287 -0.019 0.000 0.924 220 K CB 0.756 33.274 32.500 0.030 0.000 1.028 220 K HN 0.500 nan 8.250 nan 0.000 0.466 221 H N 0.519 119.456 119.070 -0.221 0.000 2.917 221 H HA 0.153 4.729 4.556 0.033 0.000 0.279 221 H C -1.092 174.078 175.328 -0.262 0.000 1.211 221 H CA -0.747 54.863 56.048 -0.730 0.000 1.534 221 H CB 1.214 30.125 29.762 -1.419 0.000 1.581 221 H HN 0.599 nan 8.280 nan 0.000 0.510 222 Q N 1.479 121.433 119.800 0.258 0.000 2.340 222 Q HA 0.192 4.552 4.340 0.034 0.000 0.249 222 Q C 0.109 176.421 176.000 0.521 0.000 0.957 222 Q CA -0.088 55.896 55.803 0.302 0.000 0.882 222 Q CB 0.896 29.774 28.738 0.233 0.000 1.235 222 Q HN 0.427 nan 8.270 nan 0.000 0.439 223 K N 1.374 121.997 120.400 0.371 0.000 2.410 223 K HA 0.226 4.566 4.320 0.034 0.000 0.200 223 K C -0.428 176.473 176.600 0.501 0.000 1.023 223 K CA 0.113 56.678 56.287 0.463 0.000 1.149 223 K CB 0.566 33.208 32.500 0.237 0.000 0.859 223 K HN 0.544 nan 8.250 nan 0.000 0.514 224 E N -0.149 120.221 120.200 0.283 0.000 2.259 224 E HA 0.225 4.595 4.350 0.034 0.000 0.257 224 E C -1.967 174.374 176.600 -0.432 0.000 0.998 224 E CA -2.260 54.160 56.400 0.034 0.000 0.866 224 E CB 0.541 30.248 29.700 0.012 0.000 1.220 224 E HN -0.241 nan 8.360 nan 0.000 0.415 225 P HA -0.234 nan 4.420 nan 0.000 0.250 225 P C -2.190 174.590 177.300 -0.866 0.000 0.775 225 P CA 1.671 64.448 63.100 -0.539 0.000 1.105 225 P CB -1.858 29.696 31.700 -0.243 0.000 0.784 226 P HA 0.072 nan 4.420 nan 0.000 0.266 226 P C -0.414 176.665 177.300 -0.369 0.000 1.419 226 P CA 0.330 63.208 63.100 -0.371 0.000 1.112 226 P CB -1.303 30.295 31.700 -0.170 0.000 1.438 227 F N 2.321 122.185 119.950 -0.144 0.000 2.625 227 F HA 0.065 4.612 4.527 0.033 0.000 0.373 227 F C 1.746 177.242 175.800 -0.507 0.000 1.158 227 F CA -0.199 57.597 58.000 -0.340 0.000 1.354 227 F CB -0.682 38.022 39.000 -0.493 0.000 1.692 227 F HN 0.205 nan 8.300 nan 0.000 0.634 228 L N 0.891 122.039 121.223 -0.125 0.000 2.137 228 L HA -0.261 4.099 4.340 0.034 0.000 0.213 228 L C 2.405 179.171 176.870 -0.174 0.000 1.085 228 L CA 1.179 55.971 54.840 -0.080 0.000 0.760 228 L CB -0.563 41.523 42.059 0.045 0.000 0.893 228 L HN 0.690 nan 8.230 nan 0.000 0.434 229 W N -1.461 119.638 121.300 -0.335 0.000 2.848 229 W HA -0.064 4.616 4.660 0.034 0.000 0.241 229 W C 1.512 177.613 176.519 -0.697 0.000 1.289 229 W CA 0.144 56.812 57.345 -1.127 0.000 1.396 229 W CB -0.794 28.055 29.460 -1.018 0.000 1.138 229 W HN 0.225 nan 8.180 nan 0.000 0.677 230 M N 0.924 120.146 119.600 -0.630 0.000 2.541 230 M HA 0.140 4.640 4.480 0.034 0.000 0.252 230 M C 2.103 178.334 176.300 -0.115 0.000 1.125 230 M CA 1.167 56.208 55.300 -0.431 0.000 1.091 230 M CB -0.885 31.426 32.600 -0.482 0.000 1.420 230 M HN 0.169 nan 8.290 nan 0.000 0.486 231 G N -1.528 107.239 108.800 -0.055 0.000 2.880 231 G HA2 -0.118 3.862 3.960 0.034 0.000 0.209 231 G HA3 -0.118 3.862 3.960 0.034 0.000 0.209 231 G C 1.051 176.084 174.900 0.223 0.000 1.157 231 G CA -0.072 45.084 45.100 0.093 0.000 0.779 231 G HN 0.225 nan 8.290 nan 0.000 0.539 232 Y N 2.060 122.403 120.300 0.070 0.000 2.181 232 Y HA -0.106 4.464 4.550 0.034 0.000 0.284 232 Y C 1.523 177.443 175.900 0.033 0.000 1.179 232 Y CA 0.388 58.529 58.100 0.068 0.000 1.179 232 Y CB -0.266 38.265 38.460 0.119 0.000 0.973 232 Y HN 0.348 nan 8.280 nan 0.000 0.519 233 E N 0.609 120.901 120.200 0.153 0.000 2.231 233 E HA 0.380 4.750 4.350 0.034 0.000 0.277 233 E C -0.838 175.571 176.600 -0.319 0.000 0.999 233 E CA -0.818 55.553 56.400 -0.048 0.000 0.827 233 E CB 1.943 31.585 29.700 -0.097 0.000 1.101 233 E HN -0.033 nan 8.360 nan 0.000 0.393 234 L N 1.789 122.830 121.223 -0.303 0.000 2.399 234 L HA 0.288 4.648 4.340 0.034 0.000 0.265 234 L C -0.110 176.336 176.870 -0.706 0.000 1.089 234 L CA -0.365 54.274 54.840 -0.335 0.000 0.802 234 L CB 0.409 42.440 42.059 -0.048 0.000 1.180 234 L HN 0.531 nan 8.230 nan 0.000 0.454 235 H N 1.406 120.293 119.070 -0.305 0.000 2.854 235 H HA 0.252 4.829 4.556 0.034 0.000 0.275 235 H C -1.924 172.912 175.328 -0.820 0.000 1.198 235 H CA -1.313 54.493 56.048 -0.403 0.000 1.489 235 H CB 0.896 30.527 29.762 -0.219 0.000 1.519 235 H HN 0.422 nan 8.280 nan 0.000 0.503 236 P HA -0.183 nan 4.420 nan 0.000 0.220 236 P C 0.662 177.663 177.300 -0.498 0.000 1.144 236 P CA 1.209 63.570 63.100 -1.231 0.000 0.800 236 P CB 0.437 31.697 31.700 -0.733 0.000 0.772 237 D N -0.969 119.263 120.400 -0.279 0.000 2.183 237 D HA -0.075 4.585 4.640 0.034 0.000 0.205 237 D C 1.691 177.974 176.300 -0.029 0.000 0.962 237 D CA 0.910 54.852 54.000 -0.098 0.000 0.849 237 D CB -0.509 40.245 40.800 -0.075 0.000 0.978 237 D HN 0.189 nan 8.370 nan 0.000 0.488 238 K N -0.179 120.188 120.400 -0.055 0.000 2.442 238 K HA -0.075 4.265 4.320 0.034 0.000 0.198 238 K C -0.068 176.651 176.600 0.198 0.000 1.042 238 K CA 0.077 56.390 56.287 0.044 0.000 0.958 238 K CB 0.177 32.704 32.500 0.044 0.000 0.766 238 K HN -0.006 nan 8.250 nan 0.000 0.474 239 W N 2.421 123.758 121.300 0.063 0.000 2.303 239 W HA 0.056 4.736 4.660 0.033 0.000 0.318 239 W C 0.513 177.068 176.519 0.060 0.000 1.362 239 W CA -0.555 56.831 57.345 0.069 0.000 1.234 239 W CB -0.035 29.461 29.460 0.058 0.000 1.248 239 W HN 0.019 nan 8.180 nan 0.000 0.546 240 T N -0.687 114.031 114.554 0.273 0.000 2.948 240 T HA 0.726 5.096 4.350 0.034 0.000 0.285 240 T C -0.731 174.041 174.700 0.120 0.000 1.019 240 T CA -0.911 61.288 62.100 0.164 0.000 1.013 240 T CB 1.983 70.923 68.868 0.120 0.000 1.117 240 T HN 0.027 nan 8.240 nan 0.000 0.533 241 V N 2.096 122.068 119.914 0.097 0.000 2.350 241 V HA 0.369 4.510 4.120 0.034 0.000 0.285 241 V C -0.150 175.987 176.094 0.072 0.000 1.014 241 V CA -0.778 61.568 62.300 0.075 0.000 0.831 241 V CB 0.976 32.862 31.823 0.105 0.000 1.000 241 V HN 0.969 nan 8.190 nan 0.000 0.433 242 Q N 8.572 128.392 119.800 0.032 0.000 2.348 242 Q HA 0.282 4.643 4.340 0.034 0.000 0.251 242 Q C -2.164 173.946 176.000 0.183 0.000 1.113 242 Q CA -1.049 54.798 55.803 0.074 0.000 0.902 242 Q CB 0.835 29.580 28.738 0.012 0.000 1.333 242 Q HN 0.524 nan 8.270 nan 0.000 0.457 243 P HA 0.196 nan 4.420 nan 0.000 0.279 243 P C -0.404 177.035 177.300 0.231 0.000 1.276 243 P CA -0.567 62.672 63.100 0.232 0.000 0.801 243 P CB 0.689 32.480 31.700 0.151 0.000 1.127 244 I N -1.150 119.515 120.570 0.158 0.000 2.428 244 I HA 0.461 4.652 4.170 0.034 0.000 0.289 244 I C -0.121 176.006 176.117 0.017 0.000 1.019 244 I CA -0.814 60.499 61.300 0.022 0.000 1.351 244 I CB 0.657 38.580 38.000 -0.129 0.000 1.412 244 I HN 0.078 nan 8.210 nan 0.000 0.513 245 V N 7.376 127.317 119.914 0.044 0.000 2.686 245 V HA 0.477 4.617 4.120 0.034 0.000 0.306 245 V C -0.471 175.592 176.094 -0.051 0.000 1.065 245 V CA -0.700 61.625 62.300 0.042 0.000 0.894 245 V CB 2.188 34.094 31.823 0.139 0.000 1.004 245 V HN 0.700 nan 8.190 nan 0.000 0.424 246 L N 8.225 129.392 121.223 -0.094 0.000 2.305 246 L HA 0.489 4.849 4.340 0.034 0.000 0.281 246 L C -1.984 174.803 176.870 -0.138 0.000 1.085 246 L CA -1.590 53.157 54.840 -0.154 0.000 0.813 246 L CB 0.986 42.991 42.059 -0.090 0.000 1.157 246 L HN 0.500 nan 8.230 nan 0.000 0.436 247 P HA 0.041 nan 4.420 nan 0.000 0.270 247 P C -1.037 176.329 177.300 0.109 0.000 1.221 247 P CA -0.058 62.953 63.100 -0.149 0.000 0.788 247 P CB 0.470 32.012 31.700 -0.263 0.000 0.904 248 E N 1.561 121.808 120.200 0.078 0.000 2.199 248 E HA 0.466 4.836 4.350 0.034 0.000 0.265 248 E C -0.303 176.311 176.600 0.023 0.000 0.882 248 E CA -0.747 55.733 56.400 0.134 0.000 0.759 248 E CB 1.590 31.343 29.700 0.090 0.000 1.148 248 E HN 0.232 nan 8.360 nan 0.000 0.412 249 K N 1.225 121.680 120.400 0.091 0.000 2.428 249 K HA 0.201 4.542 4.320 0.034 0.000 0.279 249 K C -0.566 176.101 176.600 0.111 0.000 1.041 249 K CA -0.363 55.840 56.287 -0.141 0.000 0.887 249 K CB 1.392 33.401 32.500 -0.817 0.000 1.535 249 K HN 0.594 nan 8.250 nan 0.000 0.417 250 D N -1.706 118.688 120.400 -0.011 0.000 2.434 250 D HA -0.022 4.638 4.640 0.034 0.000 0.288 250 D C 0.158 176.530 176.300 0.119 0.000 1.083 250 D CA 0.123 54.188 54.000 0.107 0.000 0.903 250 D CB 0.183 41.008 40.800 0.042 0.000 1.476 250 D HN 0.266 nan 8.370 nan 0.000 0.502 251 S N 0.158 115.828 115.700 -0.050 0.000 2.512 251 S HA 0.450 4.940 4.470 0.034 0.000 0.291 251 S C -1.165 173.355 174.600 -0.134 0.000 1.151 251 S CA -0.833 57.352 58.200 -0.026 0.000 1.120 251 S CB -0.529 62.639 63.200 -0.053 0.000 1.029 251 S HN 0.147 nan 8.310 nan 0.000 0.485 252 W N 3.439 124.729 121.300 -0.016 0.000 2.317 252 W HA 0.372 5.052 4.660 0.033 0.000 0.327 252 W C 1.241 177.750 176.519 -0.016 0.000 1.036 252 W CA -0.524 56.809 57.345 -0.020 0.000 1.419 252 W CB 0.456 29.901 29.460 -0.025 0.000 1.253 252 W HN 0.735 nan 8.180 nan 0.000 0.392 253 T N -1.616 113.011 114.554 0.122 0.000 2.667 253 T HA 0.050 4.420 4.350 0.034 0.000 0.305 253 T C 1.163 175.934 174.700 0.119 0.000 1.022 253 T CA -0.570 61.584 62.100 0.090 0.000 0.995 253 T CB 0.734 69.620 68.868 0.031 0.000 1.026 253 T HN 0.162 nan 8.240 nan 0.000 0.527 254 V N 1.561 121.520 119.914 0.075 0.000 2.295 254 V HA -0.171 3.969 4.120 0.034 0.000 0.246 254 V C 2.920 179.056 176.094 0.070 0.000 1.049 254 V CA 2.395 64.734 62.300 0.064 0.000 1.024 254 V CB -1.412 30.435 31.823 0.039 0.000 0.648 254 V HN 0.967 nan 8.190 nan 0.000 0.447 255 N N 0.769 119.504 118.700 0.058 0.000 2.021 255 N HA -0.225 4.536 4.740 0.034 0.000 0.198 255 N C 1.472 177.029 175.510 0.079 0.000 1.041 255 N CA 2.227 55.308 53.050 0.051 0.000 0.862 255 N CB -0.411 38.094 38.487 0.031 0.000 1.048 255 N HN 0.478 nan 8.380 nan 0.000 0.427 256 D N -0.020 120.445 120.400 0.108 0.000 2.133 256 D HA -0.146 4.514 4.640 0.034 0.000 0.195 256 D C 1.910 178.387 176.300 0.295 0.000 0.997 256 D CA 0.853 54.968 54.000 0.192 0.000 0.840 256 D CB -0.293 40.636 40.800 0.215 0.000 0.947 256 D HN 0.370 nan 8.370 nan 0.000 0.452 257 I N 0.803 121.518 120.570 0.241 0.000 2.394 257 I HA -0.181 4.009 4.170 0.034 0.000 0.251 257 I C 2.237 178.387 176.117 0.056 0.000 1.136 257 I CA 0.955 62.324 61.300 0.114 0.000 1.425 257 I CB -1.024 37.004 38.000 0.047 0.000 1.079 257 I HN 0.127 nan 8.210 nan 0.000 0.425 258 Q N 1.152 120.989 119.800 0.062 0.000 1.967 258 Q HA -0.197 4.164 4.340 0.034 0.000 0.202 258 Q C 2.271 178.296 176.000 0.042 0.000 0.985 258 Q CA 1.563 57.390 55.803 0.040 0.000 0.839 258 Q CB -0.157 28.605 28.738 0.039 0.000 0.906 258 Q HN 0.468 nan 8.270 nan 0.000 0.423 259 K N 0.498 120.931 120.400 0.055 0.000 2.074 259 K HA -0.191 4.150 4.320 0.034 0.000 0.209 259 K C 2.065 178.686 176.600 0.035 0.000 1.048 259 K CA 1.092 57.405 56.287 0.044 0.000 0.926 259 K CB -0.294 32.231 32.500 0.042 0.000 0.713 259 K HN 0.087 nan 8.250 nan 0.000 0.444 260 L N 0.759 122.018 121.223 0.060 0.000 2.191 260 L HA -0.126 4.234 4.340 0.034 0.000 0.212 260 L C 1.810 178.663 176.870 -0.028 0.000 1.103 260 L CA 1.322 56.173 54.840 0.019 0.000 0.769 260 L CB 0.080 42.148 42.059 0.015 0.000 0.908 260 L HN -0.094 nan 8.230 nan 0.000 0.438 261 V N -0.821 119.083 119.914 -0.016 0.000 2.599 261 V HA 0.055 4.195 4.120 0.034 0.000 0.245 261 V C 2.506 178.606 176.094 0.011 0.000 1.046 261 V CA 1.113 63.400 62.300 -0.021 0.000 1.065 261 V CB -0.890 30.919 31.823 -0.024 0.000 0.703 261 V HN 0.542 nan 8.190 nan 0.000 0.464 262 G N 0.605 109.425 108.800 0.033 0.000 2.514 262 G HA2 -0.287 3.693 3.960 0.034 0.000 0.217 262 G HA3 -0.287 3.693 3.960 0.034 0.000 0.217 262 G C 1.610 176.576 174.900 0.111 0.000 1.198 262 G CA 1.147 46.294 45.100 0.079 0.000 0.780 262 G HN 0.457 nan 8.290 nan 0.000 0.565 263 K N -0.087 120.343 120.400 0.050 0.000 2.063 263 K HA 0.004 4.345 4.320 0.034 0.000 0.208 263 K C 2.553 179.177 176.600 0.041 0.000 1.048 263 K CA 1.007 57.304 56.287 0.017 0.000 0.928 263 K CB -0.346 32.111 32.500 -0.072 0.000 0.713 263 K HN 0.259 nan 8.250 nan 0.000 0.442 264 L N 1.040 122.266 121.223 0.005 0.000 2.201 264 L HA -0.176 4.184 4.340 0.034 0.000 0.212 264 L C 2.219 179.099 176.870 0.016 0.000 1.105 264 L CA 0.772 55.607 54.840 -0.008 0.000 0.775 264 L CB -0.360 41.673 42.059 -0.044 0.000 0.913 264 L HN 0.253 nan 8.230 nan 0.000 0.440 265 N N -0.544 118.176 118.700 0.033 0.000 2.171 265 N HA -0.236 4.524 4.740 0.034 0.000 0.184 265 N C 1.745 177.251 175.510 -0.007 0.000 1.021 265 N CA 1.087 54.137 53.050 0.001 0.000 0.854 265 N CB -0.176 38.310 38.487 -0.002 0.000 0.994 265 N HN 0.324 nan 8.380 nan 0.000 0.426 266 W N 1.542 122.781 121.300 -0.100 0.000 2.332 266 W HA -0.093 4.587 4.660 0.033 0.000 0.321 266 W C 1.916 178.346 176.519 -0.149 0.000 1.219 266 W CA 2.211 59.484 57.345 -0.120 0.000 1.277 266 W CB -0.898 28.509 29.460 -0.088 0.000 1.161 266 W HN 0.195 nan 8.180 nan 0.000 0.476 267 A N 0.376 123.310 122.820 0.191 0.000 2.186 267 A HA -0.202 4.138 4.320 0.034 0.000 0.219 267 A C 2.048 179.682 177.584 0.082 0.000 1.159 267 A CA 2.193 54.307 52.037 0.129 0.000 0.680 267 A CB -1.061 18.000 19.000 0.101 0.000 0.787 267 A HN 0.380 nan 8.150 nan 0.000 0.467 268 S N -0.670 115.025 115.700 -0.008 0.000 2.447 268 S HA -0.204 4.286 4.470 0.034 0.000 0.233 268 S C 1.757 176.297 174.600 -0.101 0.000 1.006 268 S CA 1.290 59.471 58.200 -0.032 0.000 0.957 268 S CB -0.382 62.778 63.200 -0.066 0.000 0.773 268 S HN 0.699 nan 8.310 nan 0.000 0.507 269 Q N 0.019 119.672 119.800 -0.245 0.000 2.230 269 Q HA 0.080 4.440 4.340 0.034 0.000 0.202 269 Q C 1.840 177.708 176.000 -0.219 0.000 0.963 269 Q CA 1.090 56.648 55.803 -0.409 0.000 0.866 269 Q CB -0.109 28.006 28.738 -1.039 0.000 0.931 269 Q HN 0.538 nan 8.270 nan 0.000 0.452 270 I N -0.745 119.752 120.570 -0.122 0.000 2.260 270 I HA -0.117 4.073 4.170 0.034 0.000 0.237 270 I C 0.449 176.406 176.117 -0.266 0.000 1.075 270 I CA 1.111 62.316 61.300 -0.158 0.000 1.376 270 I CB -0.820 37.052 38.000 -0.214 0.000 1.107 270 I HN 0.044 nan 8.210 nan 0.000 0.420 271 Y N 1.691 122.009 120.300 0.030 0.000 2.434 271 Y HA 0.319 4.890 4.550 0.034 0.000 0.341 271 Y C -1.662 174.252 175.900 0.022 0.000 0.965 271 Y CA -2.250 55.858 58.100 0.014 0.000 1.205 271 Y CB 0.231 38.674 38.460 -0.029 0.000 1.121 271 Y HN 0.037 nan 8.280 nan 0.000 0.507 272 P HA -0.051 nan 4.420 nan 0.000 0.234 272 P C 1.261 178.622 177.300 0.102 0.000 1.167 272 P CA 0.885 64.061 63.100 0.128 0.000 0.763 272 P CB 0.413 32.204 31.700 0.152 0.000 0.835 273 G N -0.620 108.250 108.800 0.117 0.000 3.327 273 G HA2 0.108 4.088 3.960 0.034 0.000 0.240 273 G HA3 0.108 4.088 3.960 0.034 0.000 0.240 273 G C 0.194 175.105 174.900 0.018 0.000 1.222 273 G CA -0.043 45.092 45.100 0.058 0.000 0.871 273 G HN 0.128 nan 8.290 nan 0.000 0.525 274 I N 1.260 121.845 120.570 0.024 0.000 2.321 274 I HA 0.402 4.592 4.170 0.034 0.000 0.291 274 I C -0.400 175.703 176.117 -0.022 0.000 0.998 274 I CA -0.645 60.649 61.300 -0.010 0.000 1.227 274 I CB 1.473 39.475 38.000 0.004 0.000 1.368 274 I HN -0.149 nan 8.210 nan 0.000 0.466 275 K N 5.211 125.589 120.400 -0.037 0.000 2.203 275 K HA 0.535 4.875 4.320 0.034 0.000 0.251 275 K C 0.428 176.996 176.600 -0.053 0.000 0.944 275 K CA -0.392 55.871 56.287 -0.041 0.000 0.829 275 K CB 2.988 35.464 32.500 -0.039 0.000 1.125 275 K HN 0.429 nan 8.250 nan 0.000 0.430 276 V N -0.993 118.891 119.914 -0.051 0.000 3.411 276 V HA 0.237 4.377 4.120 0.034 0.000 0.287 276 V C 1.627 177.688 176.094 -0.055 0.000 1.543 276 V CA -0.215 62.050 62.300 -0.058 0.000 1.028 276 V CB 0.586 32.379 31.823 -0.050 0.000 0.840 276 V HN 0.474 nan 8.190 nan 0.000 0.435 277 R N 1.542 122.013 120.500 -0.048 0.000 2.083 277 R HA -0.136 4.224 4.340 0.034 0.000 0.237 277 R C 2.299 178.570 176.300 -0.049 0.000 1.137 277 R CA 2.453 58.527 56.100 -0.043 0.000 0.951 277 R CB -0.814 29.463 30.300 -0.037 0.000 0.851 277 R HN 0.602 nan 8.270 nan 0.000 0.434 278 Q N -0.365 119.403 119.800 -0.054 0.000 2.226 278 Q HA -0.056 4.304 4.340 0.034 0.000 0.204 278 Q C 1.368 177.323 176.000 -0.075 0.000 0.975 278 Q CA 1.538 57.305 55.803 -0.060 0.000 0.866 278 Q CB 0.010 28.711 28.738 -0.062 0.000 0.915 278 Q HN 0.353 nan 8.270 nan 0.000 0.440 279 L N -0.832 120.339 121.223 -0.087 0.000 2.408 279 L HA 0.121 4.481 4.340 0.034 0.000 0.215 279 L C 2.174 178.990 176.870 -0.090 0.000 1.081 279 L CA 1.041 55.814 54.840 -0.112 0.000 0.840 279 L CB -0.565 41.408 42.059 -0.144 0.000 1.002 279 L HN 0.174 nan 8.230 nan 0.000 0.468 280 S N -1.122 114.538 115.700 -0.067 0.000 2.453 280 S HA -0.107 4.384 4.470 0.034 0.000 0.231 280 S C 2.000 176.576 174.600 -0.039 0.000 1.005 280 S CA 0.421 58.592 58.200 -0.048 0.000 0.949 280 S CB -0.190 62.987 63.200 -0.038 0.000 0.774 280 S HN 0.121 nan 8.310 nan 0.000 0.510 281 K N 1.903 122.277 120.400 -0.043 0.000 2.152 281 K HA 0.121 4.461 4.320 0.034 0.000 0.206 281 K C 1.785 178.366 176.600 -0.031 0.000 1.048 281 K CA 1.150 57.417 56.287 -0.034 0.000 0.933 281 K CB -0.952 31.527 32.500 -0.036 0.000 0.721 281 K HN 0.466 nan 8.250 nan 0.000 0.447 282 L N 0.004 121.204 121.223 -0.039 0.000 2.187 282 L HA -0.136 4.225 4.340 0.034 0.000 0.213 282 L C 0.394 177.254 176.870 -0.017 0.000 1.100 282 L CA 0.625 55.446 54.840 -0.031 0.000 0.765 282 L CB -0.418 41.614 42.059 -0.045 0.000 0.904 282 L HN 0.057 nan 8.230 nan 0.000 0.437 283 L N -0.234 120.979 121.223 -0.017 0.000 2.277 283 L HA 0.261 4.621 4.340 0.034 0.000 0.284 283 L C 0.714 177.579 176.870 -0.009 0.000 1.028 283 L CA -0.282 54.554 54.840 -0.007 0.000 0.835 283 L CB 1.423 43.480 42.059 -0.004 0.000 1.215 283 L HN -0.065 nan 8.230 nan 0.000 0.425 284 R N 1.719 122.215 120.500 -0.006 0.000 2.342 284 R HA 0.362 4.722 4.340 0.034 0.000 0.179 284 R C 0.749 177.047 176.300 -0.004 0.000 0.989 284 R CA 0.602 56.698 56.100 -0.007 0.000 1.125 284 R CB 0.049 30.344 30.300 -0.008 0.000 1.211 284 R HN 0.637 nan 8.270 nan 0.000 0.568 285 G N -0.943 107.857 108.800 -0.002 0.000 2.557 285 G HA2 0.229 4.209 3.960 0.034 0.000 0.302 285 G HA3 0.229 4.209 3.960 0.034 0.000 0.302 285 G C -0.661 174.241 174.900 0.002 0.000 1.311 285 G CA -0.004 45.096 45.100 0.000 0.000 1.030 285 G HN 0.253 nan 8.290 nan 0.000 0.509 286 T N -0.606 113.950 114.554 0.003 0.000 4.282 286 T HA 0.209 4.579 4.350 0.034 0.000 0.231 286 T C 0.386 175.090 174.700 0.006 0.000 1.004 286 T CA -0.046 62.057 62.100 0.005 0.000 1.146 286 T CB -0.956 67.915 68.868 0.005 0.000 1.285 286 T HN 0.362 nan 8.240 nan 0.000 0.971 287 K N 1.634 122.039 120.400 0.008 0.000 2.126 287 K HA 0.595 4.935 4.320 0.034 0.000 0.257 287 K C 0.478 177.085 176.600 0.012 0.000 1.007 287 K CA -0.764 55.529 56.287 0.010 0.000 0.928 287 K CB 0.820 33.327 32.500 0.012 0.000 1.013 287 K HN 0.566 nan 8.250 nan 0.000 0.473 288 A N 2.459 125.286 122.820 0.012 0.000 2.401 288 A HA 0.151 4.491 4.320 0.034 0.000 0.259 288 A C 1.273 178.867 177.584 0.016 0.000 1.103 288 A CA -0.415 51.630 52.037 0.012 0.000 0.789 288 A CB -0.057 18.949 19.000 0.010 0.000 1.035 288 A HN 0.819 nan 8.150 nan 0.000 0.491 289 L N 1.914 123.146 121.223 0.016 0.000 1.997 289 L HA -0.175 4.186 4.340 0.034 0.000 0.216 289 L C 2.163 179.044 176.870 0.019 0.000 1.074 289 L CA 1.982 56.834 54.840 0.019 0.000 0.763 289 L CB -0.951 41.118 42.059 0.017 0.000 0.890 289 L HN 0.902 nan 8.230 nan 0.000 0.434 290 T N -1.293 113.269 114.554 0.013 0.000 4.578 290 T HA 0.109 4.479 4.350 0.034 0.000 0.236 290 T C 0.049 174.756 174.700 0.013 0.000 1.038 290 T CA -0.142 61.964 62.100 0.010 0.000 1.067 290 T CB -0.367 68.504 68.868 0.005 0.000 1.390 290 T HN 0.333 nan 8.240 nan 0.000 1.076 291 E N 1.917 122.130 120.200 0.021 0.000 2.528 291 E HA 0.292 4.662 4.350 0.034 0.000 0.277 291 E C -0.845 175.777 176.600 0.036 0.000 0.980 291 E CA -0.731 55.683 56.400 0.024 0.000 0.796 291 E CB 1.408 31.121 29.700 0.021 0.000 1.427 291 E HN 0.306 nan 8.360 nan 0.000 0.394 292 V N 6.373 126.308 119.914 0.035 0.000 2.529 292 V HA -0.067 4.073 4.120 0.034 0.000 0.249 292 V C 0.716 176.847 176.094 0.062 0.000 1.021 292 V CA 0.870 63.201 62.300 0.053 0.000 1.203 292 V CB -1.150 30.696 31.823 0.039 0.000 1.136 292 V HN 0.624 nan 8.190 nan 0.000 0.474 293 I N 7.085 127.702 120.570 0.078 0.000 2.452 293 I HA 0.217 4.407 4.170 0.034 0.000 0.287 293 I C -1.847 174.313 176.117 0.071 0.000 1.079 293 I CA -1.634 59.703 61.300 0.061 0.000 1.387 293 I CB 1.149 39.178 38.000 0.049 0.000 1.404 293 I HN 0.366 nan 8.210 nan 0.000 0.522 294 P HA 0.108 nan 4.420 nan 0.000 0.267 294 P C -0.480 176.826 177.300 0.010 0.000 1.205 294 P CA -0.197 62.926 63.100 0.040 0.000 0.765 294 P CB 0.544 32.258 31.700 0.023 0.000 0.828 295 L N 3.800 125.025 121.223 0.003 0.000 2.315 295 L HA 0.136 4.496 4.340 0.034 0.000 0.283 295 L C 0.443 177.279 176.870 -0.057 0.000 1.089 295 L CA -0.118 54.680 54.840 -0.070 0.000 0.833 295 L CB 0.270 42.246 42.059 -0.137 0.000 1.170 295 L HN 0.430 nan 8.230 nan 0.000 0.442 296 T N 3.113 117.628 114.554 -0.065 0.000 2.855 296 T HA -0.014 4.356 4.350 0.034 0.000 0.314 296 T C 1.193 175.861 174.700 -0.054 0.000 1.077 296 T CA -0.688 61.381 62.100 -0.050 0.000 1.095 296 T CB 0.873 69.711 68.868 -0.050 0.000 0.987 296 T HN 0.543 nan 8.240 nan 0.000 0.546 297 E N 1.884 122.061 120.200 -0.039 0.000 2.038 297 E HA -0.161 4.209 4.350 0.034 0.000 0.195 297 E C 1.986 178.559 176.600 -0.045 0.000 1.000 297 E CA 1.570 57.948 56.400 -0.037 0.000 0.803 297 E CB -0.209 29.476 29.700 -0.026 0.000 0.750 297 E HN 0.820 nan 8.360 nan 0.000 0.448 298 E N 0.566 120.740 120.200 -0.044 0.000 2.481 298 E HA 0.107 4.478 4.350 0.034 0.000 0.195 298 E C 1.509 178.072 176.600 -0.062 0.000 1.047 298 E CA 0.791 57.163 56.400 -0.047 0.000 0.867 298 E CB -0.113 29.564 29.700 -0.038 0.000 0.858 298 E HN 0.207 nan 8.360 nan 0.000 0.513 299 A N 1.284 124.060 122.820 -0.074 0.000 1.887 299 A HA -0.038 4.302 4.320 0.034 0.000 0.212 299 A C 2.023 179.529 177.584 -0.130 0.000 1.198 299 A CA 0.918 52.896 52.037 -0.100 0.000 0.628 299 A CB -0.320 18.617 19.000 -0.105 0.000 0.847 299 A HN 0.238 nan 8.150 nan 0.000 0.449 300 E N -0.536 119.588 120.200 -0.127 0.000 2.511 300 E HA -0.002 4.368 4.350 0.034 0.000 0.196 300 E C 1.338 177.875 176.600 -0.105 0.000 1.066 300 E CA 0.052 56.366 56.400 -0.144 0.000 0.871 300 E CB -0.095 29.533 29.700 -0.120 0.000 0.863 300 E HN 0.441 nan 8.360 nan 0.000 0.520 301 L N 0.325 121.496 121.223 -0.087 0.000 2.418 301 L HA 0.059 4.419 4.340 0.034 0.000 0.218 301 L C 1.354 178.179 176.870 -0.074 0.000 1.125 301 L CA 1.253 56.052 54.840 -0.068 0.000 0.835 301 L CB 0.329 42.356 42.059 -0.054 0.000 0.953 301 L HN -0.031 nan 8.230 nan 0.000 0.454 302 E N -0.988 119.156 120.200 -0.093 0.000 2.290 302 E HA 0.036 4.406 4.350 0.034 0.000 0.197 302 E C 1.927 178.458 176.600 -0.115 0.000 0.948 302 E CA 0.672 57.015 56.400 -0.095 0.000 0.895 302 E CB -0.268 29.376 29.700 -0.094 0.000 0.865 302 E HN 0.435 nan 8.360 nan 0.000 0.486 303 L N 0.049 121.183 121.223 -0.149 0.000 2.083 303 L HA -0.100 4.260 4.340 0.034 0.000 0.209 303 L C 1.785 178.581 176.870 -0.123 0.000 1.083 303 L CA 1.826 56.558 54.840 -0.179 0.000 0.752 303 L CB -0.080 41.812 42.059 -0.278 0.000 0.899 303 L HN 0.136 nan 8.230 nan 0.000 0.433 304 A N -1.675 121.087 122.820 -0.097 0.000 2.238 304 A HA -0.004 4.336 4.320 0.034 0.000 0.210 304 A C 2.067 179.613 177.584 -0.064 0.000 1.179 304 A CA 0.410 52.408 52.037 -0.065 0.000 0.827 304 A CB -0.209 18.763 19.000 -0.046 0.000 0.856 304 A HN 0.460 nan 8.150 nan 0.000 0.488 305 E N 0.570 120.725 120.200 -0.074 0.000 2.162 305 E HA -0.047 4.323 4.350 0.034 0.000 0.193 305 E C 1.246 177.796 176.600 -0.084 0.000 0.953 305 E CA 0.425 56.783 56.400 -0.069 0.000 0.849 305 E CB -0.158 29.504 29.700 -0.063 0.000 0.810 305 E HN 0.463 nan 8.360 nan 0.000 0.470 306 N N 1.681 120.323 118.700 -0.096 0.000 2.104 306 N HA -0.192 4.568 4.740 0.034 0.000 0.190 306 N C 1.912 177.335 175.510 -0.144 0.000 1.024 306 N CA 1.525 54.505 53.050 -0.116 0.000 0.853 306 N CB -0.470 37.950 38.487 -0.112 0.000 1.008 306 N HN 0.318 nan 8.380 nan 0.000 0.424 307 R N 0.643 121.070 120.500 -0.121 0.000 2.241 307 R HA 0.042 4.402 4.340 0.034 0.000 0.224 307 R C 1.149 177.380 176.300 -0.115 0.000 1.101 307 R CA 0.991 57.021 56.100 -0.116 0.000 0.995 307 R CB -0.124 30.130 30.300 -0.076 0.000 0.870 307 R HN -0.003 nan 8.270 nan 0.000 0.463 308 E N 0.988 121.125 120.200 -0.103 0.000 2.502 308 E HA 0.057 4.427 4.350 0.034 0.000 0.194 308 E C 1.139 177.670 176.600 -0.116 0.000 1.062 308 E CA 0.366 56.714 56.400 -0.087 0.000 0.867 308 E CB 0.287 29.949 29.700 -0.063 0.000 0.888 308 E HN 0.568 nan 8.360 nan 0.000 0.510 309 I N -0.801 119.657 120.570 -0.187 0.000 4.323 309 I HA 0.028 4.218 4.170 0.034 0.000 0.328 309 I C 1.296 177.097 176.117 -0.527 0.000 1.310 309 I CA 0.056 61.195 61.300 -0.267 0.000 1.186 309 I CB 0.457 38.308 38.000 -0.248 0.000 1.130 309 I HN -0.093 nan 8.210 nan 0.000 0.411 310 L N 1.783 122.722 121.223 -0.474 0.000 2.682 310 L HA 0.114 4.475 4.340 0.034 0.000 0.240 310 L C 0.682 177.420 176.870 -0.220 0.000 1.178 310 L CA 0.713 55.237 54.840 -0.527 0.000 0.970 310 L CB -0.445 41.425 42.059 -0.315 0.000 1.179 310 L HN 0.195 nan 8.230 nan 0.000 0.435 311 K N -0.691 119.620 120.400 -0.149 0.000 2.644 311 K HA 0.214 4.554 4.320 0.034 0.000 0.198 311 K C -0.311 176.303 176.600 0.023 0.000 1.113 311 K CA -0.183 56.091 56.287 -0.021 0.000 1.073 311 K CB 1.077 33.567 32.500 -0.018 0.000 0.811 311 K HN 0.018 nan 8.250 nan 0.000 0.508 312 E N 1.550 121.774 120.200 0.040 0.000 2.281 312 E HA 0.335 4.705 4.350 0.034 0.000 0.262 312 E C -2.524 174.199 176.600 0.205 0.000 0.933 312 E CA -2.288 54.172 56.400 0.101 0.000 0.809 312 E CB 0.801 30.538 29.700 0.061 0.000 1.242 312 E HN -0.046 nan 8.360 nan 0.000 0.418 313 P HA 0.078 nan 4.420 nan 0.000 0.271 313 P C 0.138 177.517 177.300 0.132 0.000 1.226 313 P CA -0.166 63.021 63.100 0.145 0.000 0.765 313 P CB 0.403 32.170 31.700 0.112 0.000 0.835 314 V N 3.846 123.820 119.914 0.101 0.000 3.209 314 V HA -0.135 4.005 4.120 0.034 0.000 0.305 314 V C 1.234 177.355 176.094 0.046 0.000 1.127 314 V CA 0.234 62.518 62.300 -0.027 0.000 1.235 314 V CB -0.874 30.918 31.823 -0.052 0.000 0.987 314 V HN 0.587 nan 8.190 nan 0.000 0.499 315 H N 2.414 121.482 119.070 -0.003 0.000 3.342 315 H HA 0.225 4.801 4.556 0.033 0.000 0.237 315 H C 1.426 176.786 175.328 0.053 0.000 1.044 315 H CA 0.611 56.678 56.048 0.031 0.000 1.436 315 H CB -0.546 29.222 29.762 0.010 0.000 1.569 315 H HN 1.098 nan 8.280 nan 0.000 0.507 316 G N 3.669 112.597 108.800 0.213 0.000 2.422 316 G HA2 -0.288 3.692 3.960 0.034 0.000 0.301 316 G HA3 -0.288 3.692 3.960 0.034 0.000 0.301 316 G C 0.285 175.304 174.900 0.197 0.000 0.981 316 G CA 0.587 45.780 45.100 0.156 0.000 0.994 316 G HN 0.591 nan 8.290 nan 0.000 0.514 317 V N 1.452 121.488 119.914 0.204 0.000 2.405 317 V HA 0.644 4.784 4.120 0.034 0.000 0.264 317 V C 0.325 176.599 176.094 0.299 0.000 1.048 317 V CA -0.515 61.921 62.300 0.226 0.000 0.966 317 V CB -0.176 31.740 31.823 0.155 0.000 1.015 317 V HN 0.668 nan 8.190 nan 0.000 0.477 318 Y N 5.335 125.687 120.300 0.087 0.000 2.524 318 Y HA 0.672 5.242 4.550 0.033 0.000 0.344 318 Y C -0.936 175.031 175.900 0.112 0.000 1.012 318 Y CA -1.733 56.436 58.100 0.115 0.000 1.068 318 Y CB 1.266 39.777 38.460 0.084 0.000 1.249 318 Y HN 0.622 nan 8.280 nan 0.000 0.468 319 Y N 2.499 122.744 120.300 -0.093 0.000 2.304 319 Y HA 0.357 4.927 4.550 0.033 0.000 0.328 319 Y C -0.995 174.686 175.900 -0.365 0.000 1.123 319 Y CA -0.642 57.304 58.100 -0.258 0.000 1.218 319 Y CB 1.179 39.615 38.460 -0.040 0.000 1.207 319 Y HN 0.818 nan 8.280 nan 0.000 0.495 320 D N 8.164 127.898 120.400 -1.109 0.000 2.440 320 D HA 0.326 4.986 4.640 0.034 0.000 0.239 320 D C -2.139 173.537 176.300 -1.040 0.000 1.084 320 D CA -2.582 50.903 54.000 -0.859 0.000 0.843 320 D CB 1.708 42.127 40.800 -0.636 0.000 1.097 320 D HN 0.361 nan 8.370 nan 0.000 0.531 321 P HA -0.049 nan 4.420 nan 0.000 0.236 321 P C 0.351 177.499 177.300 -0.252 0.000 1.172 321 P CA 0.415 63.247 63.100 -0.447 0.000 0.759 321 P CB 0.393 32.046 31.700 -0.079 0.000 0.843 322 S N -1.192 114.344 115.700 -0.273 0.000 2.524 322 S HA 0.131 4.622 4.470 0.034 0.000 0.215 322 S C 0.743 175.229 174.600 -0.189 0.000 0.986 322 S CA 0.076 58.166 58.200 -0.184 0.000 0.911 322 S CB 0.187 63.302 63.200 -0.143 0.000 0.805 322 S HN 0.254 nan 8.310 nan 0.000 0.501 323 K N 1.598 121.845 120.400 -0.255 0.000 2.208 323 K HA 0.395 4.735 4.320 0.034 0.000 0.247 323 K C -1.051 175.424 176.600 -0.208 0.000 0.953 323 K CA -0.864 55.292 56.287 -0.218 0.000 0.837 323 K CB 0.869 33.222 32.500 -0.244 0.000 1.131 323 K HN -0.050 nan 8.250 nan 0.000 0.431 324 D N 0.762 121.065 120.400 -0.163 0.000 2.349 324 D HA 0.106 4.766 4.640 0.034 0.000 0.239 324 D C -0.587 175.583 176.300 -0.218 0.000 1.315 324 D CA -0.051 53.857 54.000 -0.153 0.000 0.937 324 D CB 0.397 41.119 40.800 -0.130 0.000 1.133 324 D HN 0.038 nan 8.370 nan 0.000 0.489 325 L N 0.413 121.490 121.223 -0.244 0.000 2.381 325 L HA 0.459 4.820 4.340 0.034 0.000 0.274 325 L C -0.866 175.729 176.870 -0.459 0.000 0.988 325 L CA -0.334 54.287 54.840 -0.364 0.000 0.824 325 L CB 1.255 43.107 42.059 -0.345 0.000 1.263 325 L HN 0.282 nan 8.230 nan 0.000 0.410 326 I N 3.131 123.307 120.570 -0.658 0.000 2.693 326 I HA 0.859 5.049 4.170 0.034 0.000 0.303 326 I C -0.352 175.215 176.117 -0.917 0.000 1.025 326 I CA -0.891 59.939 61.300 -0.783 0.000 1.086 326 I CB 2.073 39.549 38.000 -0.873 0.000 1.268 326 I HN 0.687 nan 8.210 nan 0.000 0.440 327 A N 4.024 126.382 122.820 -0.770 0.000 2.459 327 A HA 0.670 5.010 4.320 0.034 0.000 0.296 327 A C -1.145 176.223 177.584 -0.360 0.000 1.039 327 A CA -0.571 51.087 52.037 -0.630 0.000 0.698 327 A CB 1.451 19.898 19.000 -0.923 0.000 1.261 327 A HN 0.746 nan 8.150 nan 0.000 0.405 328 E N 0.966 121.087 120.200 -0.133 0.000 2.212 328 E HA 0.627 4.997 4.350 0.034 0.000 0.268 328 E C -1.487 175.146 176.600 0.055 0.000 0.902 328 E CA -0.670 55.727 56.400 -0.005 0.000 0.779 328 E CB 2.378 32.119 29.700 0.068 0.000 1.172 328 E HN 0.500 nan 8.360 nan 0.000 0.409 329 I N 2.636 123.271 120.570 0.108 0.000 2.509 329 I HA 0.122 4.312 4.170 0.034 0.000 0.293 329 I C -0.809 175.417 176.117 0.181 0.000 1.020 329 I CA -0.592 60.824 61.300 0.194 0.000 1.088 329 I CB 1.745 39.903 38.000 0.262 0.000 1.267 329 I HN 0.313 nan 8.210 nan 0.000 0.430 330 Q N 5.521 125.416 119.800 0.158 0.000 2.321 330 Q HA 0.373 4.733 4.340 0.034 0.000 0.270 330 Q C -0.855 175.121 176.000 -0.040 0.000 1.032 330 Q CA -1.003 54.845 55.803 0.075 0.000 0.784 330 Q CB 2.143 30.905 28.738 0.040 0.000 1.264 330 Q HN 0.505 nan 8.270 nan 0.000 0.448 331 K N 2.286 122.563 120.400 -0.204 0.000 2.294 331 K HA -0.026 4.315 4.320 0.034 0.000 0.288 331 K C 0.240 176.546 176.600 -0.491 0.000 1.072 331 K CA 0.167 56.012 56.287 -0.735 0.000 0.960 331 K CB 0.466 32.585 32.500 -0.636 0.000 1.043 331 K HN 0.522 nan 8.250 nan 0.000 0.455 332 Q N 3.118 122.610 119.800 -0.514 0.000 2.322 332 Q HA 0.142 4.503 4.340 0.034 0.000 0.203 332 Q C 0.120 175.953 176.000 -0.277 0.000 0.923 332 Q CA 0.686 56.318 55.803 -0.285 0.000 0.949 332 Q CB 0.246 28.878 28.738 -0.176 0.000 1.039 332 Q HN 0.970 nan 8.270 nan 0.000 0.496 333 G N 0.510 109.093 108.800 -0.363 0.000 2.880 333 G HA2 -0.375 3.605 3.960 0.034 0.000 0.617 333 G HA3 -0.375 3.605 3.960 0.034 0.000 0.617 333 G C -0.415 174.389 174.900 -0.160 0.000 1.493 333 G CA -0.066 44.896 45.100 -0.230 0.000 0.916 333 G HN 0.417 nan 8.290 nan 0.000 0.553 334 Q N -1.103 118.642 119.800 -0.092 0.000 2.437 334 Q HA -0.167 4.193 4.340 0.034 0.000 0.274 334 Q C 1.647 177.634 176.000 -0.022 0.000 1.165 334 Q CA 2.428 58.201 55.803 -0.049 0.000 0.925 334 Q CB -1.424 27.282 28.738 -0.054 0.000 1.327 334 Q HN 2.941 nan 8.270 nan 0.000 0.505 335 G N -0.787 108.008 108.800 -0.008 0.000 2.162 335 G HA2 -0.386 3.594 3.960 0.034 0.000 0.260 335 G HA3 -0.386 3.594 3.960 0.034 0.000 0.260 335 G C -0.200 174.804 174.900 0.174 0.000 0.976 335 G CA 0.569 45.748 45.100 0.132 0.000 0.655 335 G HN 0.536 nan 8.290 nan 0.000 0.533 336 Q N -0.902 118.866 119.800 -0.054 0.000 2.230 336 Q HA 0.602 4.962 4.340 0.034 0.000 0.253 336 Q C -0.954 174.907 176.000 -0.232 0.000 0.919 336 Q CA -0.936 54.873 55.803 0.009 0.000 0.908 336 Q CB 0.769 29.485 28.738 -0.037 0.000 1.245 336 Q HN 0.313 nan 8.270 nan 0.000 0.437 337 W N 1.367 122.752 121.300 0.142 0.000 2.998 337 W HA 0.398 5.079 4.660 0.034 0.000 0.335 337 W C -0.712 175.897 176.519 0.150 0.000 1.110 337 W CA -0.557 56.887 57.345 0.165 0.000 1.230 337 W CB 1.651 31.256 29.460 0.241 0.000 1.405 337 W HN 0.521 nan 8.180 nan 0.000 0.493 338 T N -0.201 114.489 114.554 0.227 0.000 2.940 338 T HA 0.846 5.216 4.350 0.034 0.000 0.288 338 T C -1.173 173.549 174.700 0.036 0.000 1.033 338 T CA -0.748 61.371 62.100 0.032 0.000 1.033 338 T CB 1.962 70.764 68.868 -0.109 0.000 1.079 338 T HN 0.439 nan 8.240 nan 0.000 0.496 339 Y N -1.091 119.118 120.300 -0.152 0.000 2.597 339 Y HA 0.795 5.366 4.550 0.034 0.000 0.340 339 Y C -1.690 174.032 175.900 -0.296 0.000 1.097 339 Y CA -1.484 56.507 58.100 -0.182 0.000 1.037 339 Y CB 1.402 39.826 38.460 -0.060 0.000 1.305 339 Y HN 0.589 nan 8.280 nan 0.000 0.463 340 Q N 2.447 122.219 119.800 -0.046 0.000 2.331 340 Q HA 0.682 5.043 4.340 0.034 0.000 0.272 340 Q C -1.596 174.422 176.000 0.031 0.000 1.062 340 Q CA -0.545 55.221 55.803 -0.061 0.000 0.806 340 Q CB 3.187 31.840 28.738 -0.141 0.000 1.312 340 Q HN 0.785 nan 8.270 nan 0.000 0.431 341 I N 3.612 124.200 120.570 0.031 0.000 2.418 341 I HA 0.589 4.780 4.170 0.034 0.000 0.287 341 I C -1.147 174.887 176.117 -0.139 0.000 1.008 341 I CA -0.961 60.227 61.300 -0.186 0.000 1.104 341 I CB 0.708 38.612 38.000 -0.159 0.000 1.264 341 I HN 0.657 nan 8.210 nan 0.000 0.438 342 Y N 2.865 123.012 120.300 -0.255 0.000 2.670 342 Y HA 0.509 5.080 4.550 0.034 0.000 0.334 342 Y C -0.198 175.546 175.900 -0.262 0.000 1.185 342 Y CA -0.943 57.017 58.100 -0.233 0.000 1.053 342 Y CB 1.047 39.408 38.460 -0.164 0.000 1.298 342 Y HN 0.415 nan 8.280 nan 0.000 0.459 343 Q N -0.373 119.418 119.800 -0.015 0.000 2.431 343 Q HA 0.264 4.624 4.340 0.034 0.000 0.244 343 Q C -0.556 175.467 176.000 0.038 0.000 0.880 343 Q CA 0.134 55.872 55.803 -0.109 0.000 0.954 343 Q CB 1.092 29.694 28.738 -0.226 0.000 1.105 343 Q HN 0.529 nan 8.270 nan 0.000 0.558 344 E N 0.280 120.530 120.200 0.084 0.000 2.244 344 E HA 0.228 4.598 4.350 0.034 0.000 0.266 344 E C -2.071 174.454 176.600 -0.125 0.000 0.914 344 E CA -2.107 54.297 56.400 0.007 0.000 0.794 344 E CB 1.247 30.929 29.700 -0.029 0.000 1.210 344 E HN -0.215 nan 8.360 nan 0.000 0.414 345 P HA -0.237 nan 4.420 nan 0.000 0.227 345 P C 0.677 177.431 177.300 -0.909 0.000 0.791 345 P CA 1.866 64.653 63.100 -0.521 0.000 1.075 345 P CB -0.052 31.550 31.700 -0.165 0.000 0.728 346 F N -2.356 117.461 119.950 -0.221 0.000 2.678 346 F HA 0.192 4.739 4.527 0.034 0.000 0.305 346 F C 1.030 176.757 175.800 -0.121 0.000 1.090 346 F CA 0.179 58.069 58.000 -0.184 0.000 1.272 346 F CB -0.098 38.832 39.000 -0.116 0.000 1.060 346 F HN -0.307 nan 8.300 nan 0.000 0.576 347 K N 2.732 123.131 120.400 -0.002 0.000 2.180 347 K HA 0.137 4.477 4.320 0.034 0.000 0.250 347 K C -0.319 176.306 176.600 0.042 0.000 1.135 347 K CA -0.169 56.140 56.287 0.037 0.000 1.037 347 K CB -0.443 32.088 32.500 0.051 0.000 1.624 347 K HN 0.395 nan 8.250 nan 0.000 0.382 348 N N 1.803 120.545 118.700 0.069 0.000 2.515 348 N HA 0.151 4.912 4.740 0.034 0.000 0.279 348 N C 0.604 176.191 175.510 0.129 0.000 1.164 348 N CA -0.604 52.529 53.050 0.140 0.000 0.982 348 N CB 1.233 39.832 38.487 0.187 0.000 1.170 348 N HN 0.137 nan 8.380 nan 0.000 0.474 349 L N -0.612 120.675 121.223 0.106 0.000 2.249 349 L HA 0.166 4.527 4.340 0.034 0.000 0.207 349 L C 0.902 177.928 176.870 0.259 0.000 1.090 349 L CA 0.697 55.631 54.840 0.156 0.000 0.802 349 L CB -0.121 41.958 42.059 0.032 0.000 0.947 349 L HN 0.663 nan 8.230 nan 0.000 0.453 350 K N 0.174 120.709 120.400 0.225 0.000 2.542 350 K HA 0.403 4.743 4.320 0.034 0.000 0.259 350 K C -1.433 175.236 176.600 0.114 0.000 0.932 350 K CA -0.451 55.976 56.287 0.233 0.000 0.820 350 K CB 2.111 34.834 32.500 0.371 0.000 1.345 350 K HN -0.073 nan 8.250 nan 0.000 0.432 351 T N -0.069 114.495 114.554 0.017 0.000 2.937 351 T HA 0.739 5.109 4.350 0.034 0.000 0.297 351 T C -0.184 174.315 174.700 -0.335 0.000 0.991 351 T CA -0.768 61.209 62.100 -0.204 0.000 0.990 351 T CB 1.608 70.438 68.868 -0.064 0.000 0.991 351 T HN 0.651 nan 8.240 nan 0.000 0.440 352 G N 1.697 109.965 108.800 -0.886 0.000 2.766 352 G HA2 0.776 4.756 3.960 0.034 0.000 0.288 352 G HA3 0.776 4.756 3.960 0.034 0.000 0.288 352 G C -1.720 172.673 174.900 -0.845 0.000 1.408 352 G CA -1.345 43.254 45.100 -0.834 0.000 0.852 352 G HN 0.935 nan 8.290 nan 0.000 0.487 353 K N -0.585 119.635 120.400 -0.300 0.000 2.545 353 K HA 0.452 4.792 4.320 0.034 0.000 0.252 353 K C -1.856 174.865 176.600 0.200 0.000 0.948 353 K CA -0.933 55.330 56.287 -0.041 0.000 0.827 353 K CB 2.189 34.686 32.500 -0.006 0.000 1.128 353 K HN 0.473 nan 8.250 nan 0.000 0.429 354 Y N 3.623 124.083 120.300 0.268 0.000 2.600 354 Y HA 0.374 4.944 4.550 0.034 0.000 0.351 354 Y C -0.105 175.931 175.900 0.225 0.000 1.042 354 Y CA -0.497 57.763 58.100 0.267 0.000 1.333 354 Y CB 0.106 38.727 38.460 0.268 0.000 1.172 354 Y HN 0.858 nan 8.280 nan 0.000 0.517 355 A N 5.874 128.573 122.820 -0.201 0.000 2.386 355 A HA 0.411 4.751 4.320 0.034 0.000 0.246 355 A C 0.254 177.591 177.584 -0.412 0.000 1.089 355 A CA -0.542 51.385 52.037 -0.183 0.000 0.790 355 A CB 0.191 19.127 19.000 -0.107 0.000 1.042 355 A HN 0.934 nan 8.150 nan 0.000 0.497 356 R N 0.055 120.455 120.500 -0.166 0.000 2.840 356 R HA 0.576 4.936 4.340 0.034 0.000 0.282 356 R C -0.210 175.997 176.300 -0.156 0.000 1.133 356 R CA 0.223 56.255 56.100 -0.112 0.000 1.208 356 R CB 0.147 30.455 30.300 0.012 0.000 1.160 356 R HN 0.663 nan 8.270 nan 0.000 0.576 357 M N -0.179 119.380 119.600 -0.069 0.000 2.322 357 M HA 0.301 4.801 4.480 0.034 0.000 0.286 357 M C 0.136 176.408 176.300 -0.046 0.000 1.111 357 M CA -0.591 54.676 55.300 -0.056 0.000 0.941 357 M CB 2.168 34.748 32.600 -0.032 0.000 1.671 357 M HN 0.827 nan 8.290 nan 0.000 0.470 358 R N 2.024 122.502 120.500 -0.037 0.000 2.237 358 R HA 0.028 4.388 4.340 0.034 0.000 0.219 358 R C 1.231 177.508 176.300 -0.038 0.000 1.080 358 R CA 1.839 57.926 56.100 -0.023 0.000 0.995 358 R CB -0.022 30.271 30.300 -0.011 0.000 0.875 358 R HN 0.938 nan 8.270 nan 0.000 0.462 359 G N -0.953 107.798 108.800 -0.081 0.000 2.712 359 G HA2 -0.066 3.914 3.960 0.034 0.000 0.212 359 G HA3 -0.066 3.914 3.960 0.034 0.000 0.212 359 G C 1.214 175.853 174.900 -0.434 0.000 1.142 359 G CA 0.429 45.448 45.100 -0.136 0.000 0.789 359 G HN 0.373 nan 8.290 nan 0.000 0.535 360 A N 1.189 123.782 122.820 -0.379 0.000 1.935 360 A HA 0.226 4.567 4.320 0.034 0.000 0.214 360 A C 1.199 178.363 177.584 -0.699 0.000 1.178 360 A CA 0.981 52.722 52.037 -0.493 0.000 0.640 360 A CB -0.630 18.251 19.000 -0.197 0.000 0.825 360 A HN 1.129 nan 8.150 nan 0.000 0.447 361 H N -0.092 118.960 119.070 -0.029 0.000 2.631 361 H HA -0.098 4.479 4.556 0.034 0.000 0.322 361 H C 0.279 175.588 175.328 -0.032 0.000 1.035 361 H CA 0.899 56.931 56.048 -0.027 0.000 1.070 361 H CB -3.069 26.675 29.762 -0.030 0.000 1.622 361 H HN 1.267 nan 8.280 nan 0.000 0.373 362 T N -1.280 113.332 114.554 0.096 0.000 3.219 362 T HA -0.320 4.050 4.350 0.034 0.000 0.433 362 T C -0.107 174.630 174.700 0.062 0.000 0.771 362 T CA 0.897 63.044 62.100 0.077 0.000 2.178 362 T CB -1.162 67.742 68.868 0.060 0.000 1.666 362 T HN 1.252 nan 8.240 nan 0.000 0.607 363 N N 0.975 119.687 118.700 0.019 0.000 2.640 363 N HA 0.233 4.993 4.740 0.034 0.000 0.262 363 N C 0.476 175.959 175.510 -0.045 0.000 1.174 363 N CA -0.492 52.526 53.050 -0.052 0.000 0.791 363 N CB 1.631 40.030 38.487 -0.148 0.000 1.279 363 N HN 0.248 nan 8.380 nan 0.000 0.535 364 D N 1.449 121.888 120.400 0.065 0.000 2.170 364 D HA -0.162 4.498 4.640 0.034 0.000 0.193 364 D C 1.739 178.096 176.300 0.095 0.000 1.004 364 D CA 1.352 55.474 54.000 0.203 0.000 0.860 364 D CB 0.370 41.316 40.800 0.242 0.000 0.931 364 D HN 0.342 nan 8.370 nan 0.000 0.448 365 V N 0.736 120.659 119.914 0.016 0.000 2.358 365 V HA -0.218 3.922 4.120 0.034 0.000 0.246 365 V C 2.467 178.481 176.094 -0.134 0.000 1.047 365 V CA 1.626 63.949 62.300 0.038 0.000 1.035 365 V CB -0.418 31.463 31.823 0.096 0.000 0.658 365 V HN 0.181 nan 8.190 nan 0.000 0.452 366 K N -0.158 119.954 120.400 -0.480 0.000 2.097 366 K HA -0.225 4.115 4.320 0.034 0.000 0.206 366 K C 2.201 178.570 176.600 -0.385 0.000 1.049 366 K CA 1.624 57.437 56.287 -0.791 0.000 0.933 366 K CB -0.085 31.735 32.500 -1.134 0.000 0.717 366 K HN 0.559 nan 8.250 nan 0.000 0.442 367 Q N 0.160 119.767 119.800 -0.322 0.000 2.172 367 Q HA -0.126 4.234 4.340 0.034 0.000 0.200 367 Q C 2.049 177.636 176.000 -0.689 0.000 0.964 367 Q CA 0.808 56.386 55.803 -0.376 0.000 0.855 367 Q CB -0.013 28.583 28.738 -0.236 0.000 0.918 367 Q HN 0.228 nan 8.270 nan 0.000 0.444 368 L N 0.912 121.761 121.223 -0.624 0.000 2.072 368 L HA -0.126 4.234 4.340 0.034 0.000 0.205 368 L C 2.499 179.279 176.870 -0.149 0.000 1.079 368 L CA 2.308 56.808 54.840 -0.566 0.000 0.752 368 L CB -0.885 41.062 42.059 -0.187 0.000 0.906 368 L HN 0.297 nan 8.230 nan 0.000 0.436 369 T N -3.540 111.081 114.554 0.111 0.000 2.821 369 T HA -0.182 4.188 4.350 0.034 0.000 0.267 369 T C 1.682 176.386 174.700 0.007 0.000 1.046 369 T CA 1.478 63.766 62.100 0.314 0.000 1.139 369 T CB -0.560 68.514 68.868 0.342 0.000 0.871 369 T HN 0.503 nan 8.240 nan 0.000 0.454 370 E N 1.350 121.450 120.200 -0.168 0.000 2.106 370 E HA 0.028 4.398 4.350 0.034 0.000 0.192 370 E C 2.637 178.941 176.600 -0.493 0.000 0.984 370 E CA 0.957 57.204 56.400 -0.256 0.000 0.806 370 E CB -0.344 29.250 29.700 -0.177 0.000 0.750 370 E HN 0.717 nan 8.360 nan 0.000 0.458 371 A N 0.916 123.280 122.820 -0.759 0.000 1.898 371 A HA -0.130 4.211 4.320 0.034 0.000 0.216 371 A C 2.488 179.781 177.584 -0.485 0.000 1.181 371 A CA 1.031 52.470 52.037 -0.997 0.000 0.620 371 A CB -0.576 17.880 19.000 -0.907 0.000 0.819 371 A HN 0.104 nan 8.150 nan 0.000 0.442 372 V N 0.006 119.732 119.914 -0.312 0.000 2.295 372 V HA -0.334 3.807 4.120 0.034 0.000 0.246 372 V C 2.665 178.672 176.094 -0.145 0.000 1.049 372 V CA 2.323 64.443 62.300 -0.300 0.000 1.024 372 V CB -0.969 30.672 31.823 -0.304 0.000 0.648 372 V HN 0.640 nan 8.190 nan 0.000 0.447 373 Q N -0.262 119.475 119.800 -0.105 0.000 2.020 373 Q HA -0.271 4.089 4.340 0.034 0.000 0.202 373 Q C 2.373 178.408 176.000 0.058 0.000 0.982 373 Q CA 1.847 57.666 55.803 0.026 0.000 0.838 373 Q CB -0.284 28.315 28.738 -0.231 0.000 0.899 373 Q HN 0.426 nan 8.270 nan 0.000 0.423 374 K N 1.233 121.578 120.400 -0.092 0.000 2.044 374 K HA -0.170 4.171 4.320 0.034 0.000 0.210 374 K C 1.720 178.225 176.600 -0.158 0.000 1.049 374 K CA 1.504 57.747 56.287 -0.073 0.000 0.927 374 K CB -0.375 32.063 32.500 -0.102 0.000 0.713 374 K HN 0.190 nan 8.250 nan 0.000 0.443 375 I N -0.023 120.394 120.570 -0.255 0.000 2.226 375 I HA -0.270 3.920 4.170 0.034 0.000 0.245 375 I C 1.941 177.971 176.117 -0.145 0.000 1.100 375 I CA 1.559 62.654 61.300 -0.342 0.000 1.374 375 I CB -0.586 37.198 38.000 -0.359 0.000 1.057 375 I HN 0.200 nan 8.210 nan 0.000 0.413 376 T N 0.287 114.841 114.554 0.000 0.000 2.684 376 T HA -0.180 4.190 4.350 0.034 0.000 0.267 376 T C 1.928 176.529 174.700 -0.165 0.000 1.036 376 T CA 2.157 64.192 62.100 -0.108 0.000 1.148 376 T CB -0.541 68.115 68.868 -0.353 0.000 0.863 376 T HN 0.389 nan 8.240 nan 0.000 0.436 377 T N 2.273 116.846 114.554 0.032 0.000 2.635 377 T HA -0.168 4.202 4.350 0.034 0.000 0.267 377 T C 1.913 176.612 174.700 -0.001 0.000 1.040 377 T CA 1.579 63.775 62.100 0.160 0.000 1.156 377 T CB -0.455 68.601 68.868 0.313 0.000 0.863 377 T HN 0.543 nan 8.240 nan 0.000 0.430 378 E N 0.804 120.911 120.200 -0.154 0.000 2.085 378 E HA -0.122 4.249 4.350 0.034 0.000 0.194 378 E C 2.641 179.079 176.600 -0.270 0.000 0.994 378 E CA 1.337 57.495 56.400 -0.402 0.000 0.801 378 E CB -0.170 29.000 29.700 -0.884 0.000 0.743 378 E HN 0.348 nan 8.360 nan 0.000 0.453 379 S N 0.722 116.322 115.700 -0.165 0.000 2.348 379 S HA -0.155 4.335 4.470 0.034 0.000 0.221 379 S C 2.044 176.563 174.600 -0.135 0.000 1.033 379 S CA 0.937 59.146 58.200 0.015 0.000 1.010 379 S CB -0.230 62.985 63.200 0.025 0.000 0.891 379 S HN 0.211 nan 8.310 nan 0.000 0.442 380 I N 1.210 121.606 120.570 -0.290 0.000 2.163 380 I HA -0.189 4.001 4.170 0.034 0.000 0.243 380 I C 2.221 178.152 176.117 -0.310 0.000 1.085 380 I CA 0.988 62.038 61.300 -0.418 0.000 1.347 380 I CB -0.657 36.985 38.000 -0.596 0.000 1.044 380 I HN 0.153 nan 8.210 nan 0.000 0.408 381 V N 1.429 121.160 119.914 -0.305 0.000 2.220 381 V HA -0.298 3.842 4.120 0.034 0.000 0.246 381 V C 2.314 178.316 176.094 -0.153 0.000 1.049 381 V CA 2.210 64.389 62.300 -0.203 0.000 1.003 381 V CB -0.474 31.351 31.823 0.004 0.000 0.634 381 V HN 0.312 nan 8.190 nan 0.000 0.444 382 I N -1.545 118.818 120.570 -0.346 0.000 2.179 382 I HA -0.237 3.953 4.170 0.034 0.000 0.242 382 I C 2.241 177.806 176.117 -0.920 0.000 1.088 382 I CA 1.899 62.780 61.300 -0.698 0.000 1.357 382 I CB -0.329 36.853 38.000 -1.363 0.000 1.051 382 I HN 0.418 nan 8.210 nan 0.000 0.409 383 W N -0.386 120.550 121.300 -0.608 0.000 2.904 383 W HA 0.381 5.061 4.660 0.033 0.000 0.265 383 W C 1.366 177.193 176.519 -1.154 0.000 1.138 383 W CA 0.690 57.417 57.345 -1.029 0.000 1.455 383 W CB -0.202 28.552 29.460 -1.177 0.000 0.924 383 W HN 0.266 nan 8.180 nan 0.000 0.619 384 G N 2.549 110.997 108.800 -0.586 0.000 2.165 384 G HA2 -0.252 3.728 3.960 0.034 0.000 0.226 384 G HA3 -0.252 3.728 3.960 0.034 0.000 0.226 384 G C -0.109 174.778 174.900 -0.021 0.000 1.035 384 G CA 0.430 45.374 45.100 -0.259 0.000 0.744 384 G HN 0.347 nan 8.290 nan 0.000 0.501 385 K N -1.328 119.002 120.400 -0.116 0.000 2.562 385 K HA 0.696 5.036 4.320 0.034 0.000 0.267 385 K C -0.594 175.910 176.600 -0.160 0.000 0.938 385 K CA -0.905 55.357 56.287 -0.042 0.000 0.840 385 K CB 1.096 33.662 32.500 0.111 0.000 1.390 385 K HN 0.014 nan 8.250 nan 0.000 0.428 386 T N 3.819 118.293 114.554 -0.133 0.000 2.869 386 T HA 0.357 4.728 4.350 0.034 0.000 0.295 386 T C -2.228 172.411 174.700 -0.102 0.000 0.987 386 T CA -0.944 61.064 62.100 -0.153 0.000 1.109 386 T CB 0.857 69.662 68.868 -0.105 0.000 0.932 386 T HN 0.501 nan 8.240 nan 0.000 0.518 387 P HA 0.352 nan 4.420 nan 0.000 0.281 387 P C -0.872 176.264 177.300 -0.274 0.000 1.264 387 P CA -0.854 62.045 63.100 -0.336 0.000 0.824 387 P CB 1.219 32.567 31.700 -0.586 0.000 1.092 388 K N 1.286 121.497 120.400 -0.314 0.000 2.172 388 K HA 0.382 4.723 4.320 0.034 0.000 0.276 388 K C -0.998 175.426 176.600 -0.293 0.000 1.013 388 K CA -0.453 55.740 56.287 -0.157 0.000 0.913 388 K CB 0.221 32.629 32.500 -0.153 0.000 1.055 388 K HN 0.237 nan 8.250 nan 0.000 0.461 389 F N 2.762 122.634 119.950 -0.130 0.000 2.421 389 F HA 0.332 4.878 4.527 0.033 0.000 0.337 389 F C 0.340 176.025 175.800 -0.192 0.000 1.105 389 F CA -0.603 57.303 58.000 -0.157 0.000 1.049 389 F CB 1.576 40.485 39.000 -0.152 0.000 1.139 389 F HN 0.256 nan 8.300 nan 0.000 0.479 390 K N 5.048 125.422 120.400 -0.044 0.000 2.296 390 K HA 0.387 4.727 4.320 0.034 0.000 0.257 390 K C -0.958 175.618 176.600 -0.040 0.000 1.088 390 K CA -0.257 55.995 56.287 -0.058 0.000 0.980 390 K CB 0.669 33.151 32.500 -0.031 0.000 1.430 390 K HN 0.530 nan 8.250 nan 0.000 0.441 391 L N 5.362 126.498 121.223 -0.144 0.000 2.281 391 L HA 0.213 4.573 4.340 0.034 0.000 0.285 391 L C -1.682 175.186 176.870 -0.003 0.000 1.074 391 L CA -1.892 52.847 54.840 -0.169 0.000 0.817 391 L CB 0.613 42.339 42.059 -0.555 0.000 1.168 391 L HN 0.285 nan 8.230 nan 0.000 0.434 392 P HA 0.186 nan 4.420 nan 0.000 0.241 392 P C -0.496 176.898 177.300 0.156 0.000 1.760 392 P CA 0.481 63.659 63.100 0.129 0.000 1.081 392 P CB 0.530 32.329 31.700 0.165 0.000 1.975 393 I N -0.154 120.508 120.570 0.153 0.000 3.099 393 I HA 0.232 4.422 4.170 0.034 0.000 0.308 393 I C -1.460 174.714 176.117 0.094 0.000 1.405 393 I CA -0.951 60.441 61.300 0.154 0.000 0.953 393 I CB 2.429 40.554 38.000 0.207 0.000 1.324 393 I HN -0.181 nan 8.210 nan 0.000 0.495 394 Q N 3.453 123.255 119.800 0.003 0.000 2.259 394 Q HA 0.213 4.574 4.340 0.034 0.000 0.249 394 Q C 0.407 176.112 176.000 -0.492 0.000 0.914 394 Q CA -0.142 55.576 55.803 -0.142 0.000 0.904 394 Q CB 1.792 30.495 28.738 -0.059 0.000 1.213 394 Q HN 0.594 nan 8.270 nan 0.000 0.428 395 K N 2.671 122.535 120.400 -0.892 0.000 2.000 395 K HA -0.254 4.086 4.320 0.034 0.000 0.218 395 K C 1.079 177.355 176.600 -0.539 0.000 1.053 395 K CA 1.847 57.322 56.287 -1.353 0.000 0.946 395 K CB 0.239 32.338 32.500 -0.669 0.000 0.723 395 K HN 0.484 nan 8.250 nan 0.000 0.446 396 E N 0.032 120.070 120.200 -0.271 0.000 2.169 396 E HA -0.206 4.165 4.350 0.034 0.000 0.202 396 E C 2.053 178.594 176.600 -0.098 0.000 1.016 396 E CA 1.915 58.232 56.400 -0.138 0.000 0.817 396 E CB -0.683 28.970 29.700 -0.077 0.000 0.736 396 E HN 0.487 nan 8.360 nan 0.000 0.462 397 T N 0.724 115.249 114.554 -0.049 0.000 2.809 397 T HA -0.101 4.270 4.350 0.034 0.000 0.260 397 T C 1.370 176.168 174.700 0.164 0.000 1.039 397 T CA 0.864 63.024 62.100 0.100 0.000 1.141 397 T CB -0.318 68.646 68.868 0.159 0.000 0.869 397 T HN 0.394 nan 8.240 nan 0.000 0.437 398 W N 2.459 123.704 121.300 -0.092 0.000 2.358 398 W HA -0.073 4.606 4.660 0.033 0.000 0.303 398 W C 1.239 177.781 176.519 0.039 0.000 1.208 398 W CA 1.109 58.435 57.345 -0.033 0.000 1.274 398 W CB -0.154 29.220 29.460 -0.143 0.000 1.138 398 W HN 0.381 nan 8.180 nan 0.000 0.515 399 E N -0.389 119.840 120.200 0.047 0.000 2.516 399 E HA -0.085 4.285 4.350 0.034 0.000 0.199 399 E C 1.596 178.042 176.600 -0.256 0.000 1.069 399 E CA 1.011 57.410 56.400 -0.002 0.000 0.876 399 E CB 0.076 29.773 29.700 -0.005 0.000 0.843 399 E HN 0.134 nan 8.360 nan 0.000 0.530 400 T N -1.204 113.117 114.554 -0.389 0.000 3.015 400 T HA 0.024 4.394 4.350 0.034 0.000 0.250 400 T C 0.688 174.751 174.700 -1.062 0.000 1.057 400 T CA 0.320 61.935 62.100 -0.809 0.000 1.066 400 T CB 0.086 68.327 68.868 -1.044 0.000 0.959 400 T HN 0.351 nan 8.240 nan 0.000 0.488 401 W N -0.189 120.970 121.300 -0.235 0.000 2.520 401 W HA 0.320 5.000 4.660 0.033 0.000 0.272 401 W C 1.795 178.049 176.519 -0.442 0.000 0.984 401 W CA -1.369 55.802 57.345 -0.290 0.000 1.314 401 W CB -0.408 29.028 29.460 -0.041 0.000 0.945 401 W HN 0.199 nan 8.180 nan 0.000 0.596 402 W N 2.430 123.385 121.300 -0.574 0.000 2.313 402 W HA -0.269 4.411 4.660 0.033 0.000 0.293 402 W C 1.388 177.690 176.519 -0.360 0.000 1.216 402 W CA 2.498 59.366 57.345 -0.794 0.000 1.223 402 W CB -1.895 26.472 29.460 -1.822 0.000 1.138 402 W HN -0.019 nan 8.180 nan 0.000 0.535 403 T N -0.788 112.996 114.554 -1.284 0.000 2.904 403 T HA -0.180 4.190 4.350 0.034 0.000 0.267 403 T C 1.466 175.887 174.700 -0.464 0.000 1.059 403 T CA 1.441 62.872 62.100 -1.114 0.000 1.137 403 T CB -0.610 67.492 68.868 -1.278 0.000 0.879 403 T HN 0.058 nan 8.240 nan 0.000 0.467 404 E N 0.933 120.801 120.200 -0.554 0.000 2.333 404 E HA -0.079 4.291 4.350 0.034 0.000 0.198 404 E C 0.588 176.768 176.600 -0.699 0.000 1.007 404 E CA 0.978 57.002 56.400 -0.627 0.000 0.845 404 E CB -0.223 28.961 29.700 -0.861 0.000 0.766 404 E HN 0.801 nan 8.360 nan 0.000 0.507 405 Y N -2.426 117.892 120.300 0.030 0.000 2.563 405 Y HA 0.174 4.744 4.550 0.034 0.000 0.250 405 Y C 0.637 176.588 175.900 0.085 0.000 1.126 405 Y CA -1.208 56.912 58.100 0.034 0.000 1.231 405 Y CB -0.098 38.364 38.460 0.003 0.000 1.288 405 Y HN 0.022 nan 8.280 nan 0.000 0.537 406 W N 2.723 124.047 121.300 0.041 0.000 2.238 406 W HA 0.349 5.029 4.660 0.032 0.000 0.321 406 W C -0.375 176.191 176.519 0.080 0.000 1.293 406 W CA 0.341 57.769 57.345 0.137 0.000 1.204 406 W CB 1.197 30.780 29.460 0.204 0.000 1.167 406 W HN 0.053 nan 8.180 nan 0.000 0.553 407 Q N 4.211 123.720 119.800 -0.486 0.000 2.706 407 Q HA 0.404 4.764 4.340 0.034 0.000 0.335 407 Q C -1.198 174.487 176.000 -0.525 0.000 0.796 407 Q CA -0.061 55.541 55.803 -0.334 0.000 1.046 407 Q CB 0.530 29.119 28.738 -0.249 0.000 1.448 407 Q HN 0.398 nan 8.270 nan 0.000 0.385 408 A N -0.984 121.480 122.820 -0.595 0.000 2.539 408 A HA 0.576 4.916 4.320 0.034 0.000 0.296 408 A C 0.795 178.222 177.584 -0.261 0.000 1.073 408 A CA -0.038 51.581 52.037 -0.696 0.000 0.700 408 A CB 0.990 19.138 19.000 -1.420 0.000 1.296 408 A HN 0.335 nan 8.150 nan 0.000 0.405 409 T N -1.416 112.862 114.554 -0.460 0.000 2.951 409 T HA 0.027 4.397 4.350 0.034 0.000 0.268 409 T C 0.638 175.394 174.700 0.093 0.000 1.073 409 T CA 0.930 62.946 62.100 -0.140 0.000 1.134 409 T CB -0.431 68.358 68.868 -0.132 0.000 0.884 409 T HN 0.747 nan 8.240 nan 0.000 0.479 410 W N 0.430 121.972 121.300 0.403 0.000 2.497 410 W HA 0.739 5.418 4.660 0.031 0.000 0.359 410 W C -0.881 175.974 176.519 0.560 0.000 1.131 410 W CA -1.703 55.886 57.345 0.407 0.000 1.280 410 W CB 0.683 30.382 29.460 0.398 0.000 1.319 410 W HN -0.072 nan 8.180 nan 0.000 0.626 411 I N 3.316 124.346 120.570 0.768 0.000 2.447 411 I HA 0.216 4.406 4.170 0.034 0.000 0.287 411 I C -1.900 174.365 176.117 0.245 0.000 1.023 411 I CA -2.264 59.305 61.300 0.449 0.000 1.083 411 I CB 2.227 40.313 38.000 0.144 0.000 1.245 411 I HN 0.007 nan 8.210 nan 0.000 0.434 412 P HA 0.203 nan 4.420 nan 0.000 0.276 412 P C -0.884 176.329 177.300 -0.145 0.000 1.261 412 P CA -0.413 62.749 63.100 0.103 0.000 0.800 412 P CB 1.176 33.005 31.700 0.214 0.000 1.066 413 E N 0.602 120.770 120.200 -0.053 0.000 2.146 413 E HA 0.346 4.717 4.350 0.034 0.000 0.282 413 E C -1.049 175.528 176.600 -0.039 0.000 0.989 413 E CA -0.527 55.749 56.400 -0.206 0.000 0.799 413 E CB 0.373 30.006 29.700 -0.111 0.000 1.088 413 E HN 0.359 nan 8.360 nan 0.000 0.397 414 W N 3.442 124.619 121.300 -0.205 0.000 2.962 414 W HA 0.538 5.219 4.660 0.035 0.000 0.341 414 W C -1.171 175.029 176.519 -0.532 0.000 1.155 414 W CA -1.092 56.044 57.345 -0.349 0.000 1.165 414 W CB 0.306 29.427 29.460 -0.565 0.000 1.435 414 W HN 0.377 nan 8.180 nan 0.000 0.546 415 E N 0.775 120.831 120.200 -0.241 0.000 2.393 415 E HA 0.654 5.024 4.350 0.034 0.000 0.273 415 E C -1.740 174.459 176.600 -0.669 0.000 0.918 415 E CA -1.000 55.140 56.400 -0.432 0.000 0.773 415 E CB 2.191 31.796 29.700 -0.159 0.000 1.275 415 E HN 0.280 nan 8.360 nan 0.000 0.451 416 F N 0.755 120.695 119.950 -0.016 0.000 2.421 416 F HA 0.443 4.991 4.527 0.034 0.000 0.337 416 F C 0.132 175.927 175.800 -0.008 0.000 1.105 416 F CA -0.894 57.072 58.000 -0.056 0.000 1.049 416 F CB 1.916 40.885 39.000 -0.052 0.000 1.139 416 F HN 0.366 nan 8.300 nan 0.000 0.479 417 V N 0.029 120.034 119.914 0.152 0.000 2.735 417 V HA 0.519 4.659 4.120 0.034 0.000 0.310 417 V C -0.752 175.411 176.094 0.114 0.000 1.061 417 V CA -0.887 61.481 62.300 0.113 0.000 0.913 417 V CB 1.854 33.725 31.823 0.080 0.000 1.005 417 V HN 0.888 nan 8.190 nan 0.000 0.428 418 N N 1.897 120.657 118.700 0.100 0.000 2.908 418 N HA 0.210 4.970 4.740 0.034 0.000 0.316 418 N C -0.206 175.354 175.510 0.084 0.000 1.619 418 N CA -0.155 52.948 53.050 0.088 0.000 1.045 418 N CB 0.421 38.955 38.487 0.077 0.000 1.357 418 N HN 0.938 nan 8.380 nan 0.000 0.501 419 T N 1.417 116.025 114.554 0.090 0.000 2.728 419 T HA 0.316 4.686 4.350 0.034 0.000 0.296 419 T C -1.870 172.880 174.700 0.082 0.000 0.940 419 T CA -1.430 60.729 62.100 0.097 0.000 1.013 419 T CB 0.716 69.656 68.868 0.119 0.000 0.912 419 T HN 0.285 nan 8.240 nan 0.000 0.484 420 P HA 0.313 nan 4.420 nan 0.000 0.277 420 P C -2.598 174.728 177.300 0.044 0.000 1.276 420 P CA -1.550 61.583 63.100 0.055 0.000 0.788 420 P CB -0.392 31.340 31.700 0.055 0.000 1.114 421 P HA -0.011 nan 4.420 nan 0.000 0.238 421 P C 1.418 178.697 177.300 -0.035 0.000 1.434 421 P CA 0.145 63.239 63.100 -0.010 0.000 1.292 421 P CB -0.668 31.024 31.700 -0.014 0.000 1.804 422 L N 1.793 122.986 121.223 -0.050 0.000 2.054 422 L HA -0.132 4.228 4.340 0.034 0.000 0.220 422 L C 1.066 177.742 176.870 -0.322 0.000 1.081 422 L CA 1.476 56.250 54.840 -0.109 0.000 0.780 422 L CB -1.045 40.904 42.059 -0.185 0.000 0.893 422 L HN 0.216 nan 8.230 nan 0.000 0.438 423 V N -1.546 118.111 119.914 -0.429 0.000 3.045 423 V HA 0.184 4.324 4.120 0.034 0.000 0.261 423 V C -1.176 174.733 176.094 -0.307 0.000 1.836 423 V CA -0.937 61.136 62.300 -0.377 0.000 0.950 423 V CB 1.837 33.355 31.823 -0.509 0.000 1.363 423 V HN 0.146 nan 8.190 nan 0.000 0.454 424 K N 3.579 123.877 120.400 -0.170 0.000 3.006 424 K HA 0.222 4.563 4.320 0.034 0.000 0.262 424 K C 0.799 177.303 176.600 -0.160 0.000 1.289 424 K CA -0.044 56.203 56.287 -0.066 0.000 1.245 424 K CB -0.093 32.446 32.500 0.066 0.000 1.614 424 K HN 0.603 nan 8.250 nan 0.000 0.322 425 L N -0.445 120.535 121.223 -0.405 0.000 2.353 425 L HA -0.048 4.312 4.340 0.034 0.000 0.220 425 L C -0.133 176.206 176.870 -0.884 0.000 1.133 425 L CA 1.357 55.778 54.840 -0.699 0.000 0.798 425 L CB -0.027 41.420 42.059 -1.020 0.000 0.922 425 L HN 0.306 nan 8.230 nan 0.000 0.445 426 W N -1.342 119.948 121.300 -0.016 0.000 2.165 426 W HA 0.252 4.932 4.660 0.034 0.000 0.288 426 W C -0.514 176.045 176.519 0.067 0.000 0.900 426 W CA -0.981 56.382 57.345 0.030 0.000 1.914 426 W CB -0.542 28.916 29.460 -0.004 0.000 2.091 426 W HN -0.172 nan 8.180 nan 0.000 0.399 427 Y N 4.906 125.229 120.300 0.039 0.000 2.802 427 Y HA -0.069 4.501 4.550 0.034 0.000 0.351 427 Y C 1.083 177.014 175.900 0.053 0.000 1.237 427 Y CA 0.095 58.209 58.100 0.023 0.000 1.599 427 Y CB 0.122 38.579 38.460 -0.006 0.000 1.214 427 Y HN 0.336 nan 8.280 nan 0.000 0.520 428 Q N 0.000 119.682 119.800 -0.197 0.000 2.315 428 Q HA 0.000 4.360 4.340 0.034 0.000 0.214 428 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 428 Q CB 0.000 28.679 28.738 -0.099 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481