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 2vig_1_F DATA FIRST_RESID 34 DATA SEQUENCE LPETHQMLLQ TCRDFAEKEL FPIAAQVDKE HLFPAAQVKK MGGLGLLAMD DATA SEQUENCE VPEELGGAGL DYLAYAIAME EISRGCASTG VIMSVNNSLY LGPILKFGSK DATA SEQUENCE EQKQAWVTPF TSGDKIGCFA LSEPGNGSDA GAASTTARAE GDSWVLNGTK DATA SEQUENCE AWITNAWEAS AAVVFASTDX XXXXXSISAF LVPMPTPGLT LGKKEDKLGI DATA SEQUENCE RGSSTANLIF EDCRIPKDSI LGEPGMGFKI AMQTLDMGRI GIASQALGIA DATA SEQUENCE QTALDCAVNY AENRMAFGAP LTKLQVIQFK LADMALALES ARLLTWRAAM DATA SEQUENCE LKDNKKPFIK EAAMAKLAAS EAATAISHQA IQILGGMGYV TEMPAERHYR DATA SEQUENCE DARITEIYEG TSEIQRLVIA GHLLRSYRSA 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.842 176.870 -0.047 0.000 1.165 34 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 34 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 35 P HA 0.200 nan 4.420 nan 0.000 0.269 35 P C 0.665 177.982 177.300 0.028 0.000 1.217 35 P CA 0.291 63.363 63.100 -0.046 0.000 0.783 35 P CB 0.598 32.243 31.700 -0.091 0.000 0.898 36 E N 0.418 120.636 120.200 0.030 0.000 2.085 36 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 36 E C 1.690 178.319 176.600 0.048 0.000 0.994 36 E CA 2.389 58.809 56.400 0.034 0.000 0.801 36 E CB -1.955 27.759 29.700 0.022 0.000 0.743 36 E HN 0.741 nan 8.360 nan 0.000 0.453 37 T N -2.203 112.395 114.554 0.075 0.000 2.904 37 T HA -0.088 4.261 4.350 -0.000 0.000 0.267 37 T C 1.885 176.597 174.700 0.020 0.000 1.059 37 T CA 1.381 63.511 62.100 0.049 0.000 1.137 37 T CB -0.378 68.520 68.868 0.050 0.000 0.879 37 T HN 0.617 nan 8.240 nan 0.000 0.467 38 H N 1.239 120.274 119.070 -0.058 0.000 2.502 38 H HA 0.206 4.762 4.556 -0.000 0.000 0.283 38 H C 2.526 177.821 175.328 -0.056 0.000 1.015 38 H CA 1.029 57.029 56.048 -0.081 0.000 1.298 38 H CB -0.207 29.473 29.762 -0.137 0.000 1.411 38 H HN 0.478 nan 8.280 nan 0.000 0.556 39 Q N -0.640 119.208 119.800 0.079 0.000 2.123 39 Q HA -0.129 4.211 4.340 -0.000 0.000 0.199 39 Q C 2.730 178.747 176.000 0.028 0.000 0.966 39 Q CA 1.702 57.535 55.803 0.050 0.000 0.845 39 Q CB -0.098 28.667 28.738 0.045 0.000 0.907 39 Q HN 0.627 nan 8.270 nan 0.000 0.439 40 M N 0.343 119.951 119.600 0.013 0.000 2.132 40 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 40 M C 2.156 178.449 176.300 -0.012 0.000 1.065 40 M CA 1.687 56.987 55.300 0.001 0.000 1.122 40 M CB -1.441 31.154 32.600 -0.007 0.000 1.365 40 M HN 0.329 nan 8.290 nan 0.000 0.411 41 L N 0.109 121.307 121.223 -0.043 0.000 2.042 41 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 41 L C 2.433 179.289 176.870 -0.023 0.000 1.076 41 L CA 2.194 56.996 54.840 -0.063 0.000 0.749 41 L CB -0.663 41.310 42.059 -0.144 0.000 0.893 41 L HN 0.582 nan 8.230 nan 0.000 0.432 42 L N -1.108 120.115 121.223 0.001 0.000 2.046 42 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 42 L C 2.604 179.501 176.870 0.045 0.000 1.077 42 L CA 1.581 56.441 54.840 0.033 0.000 0.747 42 L CB -0.276 41.819 42.059 0.060 0.000 0.896 42 L HN 0.409 nan 8.230 nan 0.000 0.432 43 Q N -0.634 119.189 119.800 0.039 0.000 2.079 43 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 43 Q C 2.031 178.063 176.000 0.053 0.000 0.974 43 Q CA 2.504 58.333 55.803 0.044 0.000 0.840 43 Q CB -0.471 28.288 28.738 0.034 0.000 0.898 43 Q HN 0.465 nan 8.270 nan 0.000 0.430 44 T N -0.643 113.935 114.554 0.040 0.000 2.720 44 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 44 T C 1.902 176.655 174.700 0.089 0.000 1.037 44 T CA 1.454 63.585 62.100 0.051 0.000 1.144 44 T CB -0.578 68.299 68.868 0.015 0.000 0.864 44 T HN 0.371 nan 8.240 nan 0.000 0.444 45 C N 0.676 120.016 119.300 0.067 0.000 2.467 45 C HA 0.136 4.596 4.460 -0.000 0.000 0.279 45 C C 2.831 177.922 174.990 0.168 0.000 1.347 45 C CA -0.009 59.068 59.018 0.097 0.000 1.748 45 C CB -0.886 26.877 27.740 0.038 0.000 1.977 45 C HN 0.516 nan 8.230 nan 0.000 0.501 46 R N 1.203 121.781 120.500 0.130 0.000 2.075 46 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 46 R C 1.612 177.997 176.300 0.142 0.000 1.126 46 R CA 1.810 57.993 56.100 0.138 0.000 0.963 46 R CB -0.297 30.060 30.300 0.096 0.000 0.858 46 R HN 0.446 nan 8.270 nan 0.000 0.435 47 D N -0.072 120.400 120.400 0.120 0.000 2.117 47 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 47 D C 1.535 177.914 176.300 0.133 0.000 0.987 47 D CA 1.111 55.172 54.000 0.100 0.000 0.829 47 D CB -0.344 40.507 40.800 0.084 0.000 0.961 47 D HN 0.217 nan 8.370 nan 0.000 0.460 48 F N 1.456 121.433 119.950 0.046 0.000 2.113 48 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 48 F C 2.222 178.067 175.800 0.075 0.000 1.103 48 F CA 1.577 59.605 58.000 0.046 0.000 1.248 48 F CB -0.109 38.909 39.000 0.031 0.000 0.999 48 F HN -0.059 nan 8.300 nan 0.000 0.475 49 A N 0.064 123.061 122.820 0.295 0.000 1.877 49 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 49 A C 2.066 179.821 177.584 0.285 0.000 1.186 49 A CA 1.868 54.053 52.037 0.245 0.000 0.620 49 A CB -0.928 18.246 19.000 0.290 0.000 0.822 49 A HN 0.532 nan 8.150 nan 0.000 0.443 50 E N -0.589 119.770 120.200 0.266 0.000 2.110 50 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 50 E C 2.112 178.743 176.600 0.052 0.000 0.988 50 E CA 1.478 57.968 56.400 0.151 0.000 0.804 50 E CB -0.068 29.606 29.700 -0.044 0.000 0.745 50 E HN 0.644 nan 8.360 nan 0.000 0.458 51 K N 0.306 120.686 120.400 -0.034 0.000 2.044 51 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 51 K C 1.623 178.121 176.600 -0.170 0.000 1.049 51 K CA 1.071 57.297 56.287 -0.101 0.000 0.945 51 K CB 0.338 32.763 32.500 -0.125 0.000 0.724 51 K HN -0.041 nan 8.250 nan 0.000 0.440 52 E N -0.144 119.844 120.200 -0.354 0.000 2.389 52 E HA 0.055 4.405 4.350 -0.000 0.000 0.199 52 E C 1.848 178.300 176.600 -0.246 0.000 0.978 52 E CA 0.274 56.416 56.400 -0.431 0.000 0.912 52 E CB 0.668 29.764 29.700 -1.007 0.000 0.907 52 E HN 0.306 nan 8.360 nan 0.000 0.494 53 L N -1.056 120.080 121.223 -0.145 0.000 2.435 53 L HA 0.167 4.507 4.340 -0.000 0.000 0.195 53 L C 2.134 178.971 176.870 -0.054 0.000 1.072 53 L CA 0.204 54.995 54.840 -0.082 0.000 0.833 53 L CB -0.416 41.605 42.059 -0.063 0.000 1.081 53 L HN -0.033 nan 8.230 nan 0.000 0.485 54 F N 1.640 121.570 119.950 -0.035 0.000 2.120 54 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 54 F C -0.210 175.580 175.800 -0.017 0.000 1.095 54 F CA 1.899 59.894 58.000 -0.008 0.000 1.249 54 F CB -1.705 37.293 39.000 -0.002 0.000 0.995 54 F HN 0.170 nan 8.300 nan 0.000 0.480 55 P HA -0.078 nan 4.420 nan 0.000 0.226 55 P C 1.290 178.603 177.300 0.021 0.000 1.153 55 P CA 1.250 64.388 63.100 0.062 0.000 0.777 55 P CB -0.271 31.445 31.700 0.027 0.000 0.794 56 I N -6.070 114.498 120.570 -0.003 0.000 4.057 56 I HA 0.392 4.562 4.170 -0.000 0.000 0.334 56 I C 1.780 177.880 176.117 -0.028 0.000 1.308 56 I CA 0.001 61.289 61.300 -0.019 0.000 1.125 56 I CB -0.359 37.621 38.000 -0.034 0.000 1.034 56 I HN -0.269 nan 8.210 nan 0.000 0.401 57 A N 2.058 124.854 122.820 -0.039 0.000 1.908 57 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 57 A C 2.583 180.141 177.584 -0.043 0.000 1.181 57 A CA 2.110 54.112 52.037 -0.058 0.000 0.627 57 A CB -0.890 18.055 19.000 -0.091 0.000 0.818 57 A HN 0.581 nan 8.150 nan 0.000 0.445 58 A N -0.940 121.862 122.820 -0.029 0.000 1.877 58 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 58 A C 2.231 179.801 177.584 -0.023 0.000 1.186 58 A CA 1.856 53.875 52.037 -0.031 0.000 0.620 58 A CB -0.608 18.379 19.000 -0.020 0.000 0.822 58 A HN 0.667 nan 8.150 nan 0.000 0.443 59 Q N -0.298 119.495 119.800 -0.012 0.000 2.119 59 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 59 Q C 1.982 177.984 176.000 0.003 0.000 0.972 59 Q CA 1.717 57.520 55.803 -0.001 0.000 0.847 59 Q CB -0.197 28.543 28.738 0.002 0.000 0.903 59 Q HN 0.398 nan 8.270 nan 0.000 0.433 60 V N 1.470 121.378 119.914 -0.010 0.000 2.287 60 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 60 V C 1.976 178.057 176.094 -0.021 0.000 1.053 60 V CA 2.330 64.625 62.300 -0.009 0.000 1.027 60 V CB -0.691 31.114 31.823 -0.029 0.000 0.646 60 V HN 0.549 nan 8.190 nan 0.000 0.447 61 D N -0.260 120.112 120.400 -0.048 0.000 2.097 61 D HA -0.219 4.420 4.640 -0.000 0.000 0.197 61 D C 2.246 178.498 176.300 -0.081 0.000 0.984 61 D CA 1.682 55.625 54.000 -0.095 0.000 0.826 61 D CB -0.215 40.532 40.800 -0.088 0.000 0.973 61 D HN 0.342 nan 8.370 nan 0.000 0.460 62 K N -0.018 120.374 120.400 -0.013 0.000 2.026 62 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 62 K C 1.489 178.176 176.600 0.144 0.000 1.048 62 K CA 1.366 57.678 56.287 0.041 0.000 0.929 62 K CB 0.004 32.517 32.500 0.022 0.000 0.713 62 K HN 0.201 nan 8.250 nan 0.000 0.439 63 E N -0.491 119.783 120.200 0.123 0.000 2.465 63 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 63 E C -0.856 175.893 176.600 0.248 0.000 1.053 63 E CA -0.080 56.409 56.400 0.149 0.000 0.869 63 E CB 0.179 29.921 29.700 0.070 0.000 0.977 63 E HN 0.360 nan 8.360 nan 0.000 0.483 64 H N -0.360 118.712 119.070 0.003 0.000 2.604 64 H HA -0.184 4.372 4.556 -0.000 0.000 0.321 64 H C -0.937 174.412 175.328 0.035 0.000 1.132 64 H CA 0.302 56.358 56.048 0.015 0.000 1.129 64 H CB -1.651 28.110 29.762 -0.002 0.000 1.526 64 H HN 0.079 nan 8.280 nan 0.000 0.415 65 L N 0.587 121.891 121.223 0.134 0.000 2.305 65 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 65 L C -0.365 176.593 176.870 0.148 0.000 1.013 65 L CA -0.933 53.983 54.840 0.126 0.000 0.819 65 L CB 0.476 42.584 42.059 0.081 0.000 1.227 65 L HN 0.230 nan 8.230 nan 0.000 0.417 66 F N 8.263 128.243 119.950 0.050 0.000 2.571 66 F HA 0.351 4.878 4.527 -0.000 0.000 0.384 66 F C -1.500 174.333 175.800 0.054 0.000 1.058 66 F CA -1.566 56.470 58.000 0.060 0.000 1.200 66 F CB 0.448 39.492 39.000 0.073 0.000 1.077 66 F HN 0.479 nan 8.300 nan 0.000 0.558 67 P HA 0.151 nan 4.420 nan 0.000 0.220 67 P C 0.308 177.328 177.300 -0.466 0.000 1.806 67 P CA 0.253 63.132 63.100 -0.368 0.000 0.976 67 P CB 0.184 31.727 31.700 -0.261 0.000 1.952 68 A N 2.657 125.291 122.820 -0.310 0.000 1.884 68 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 68 A C 2.260 179.843 177.584 -0.001 0.000 1.197 68 A CA 2.300 54.321 52.037 -0.026 0.000 0.637 68 A CB -1.319 17.841 19.000 0.267 0.000 0.827 68 A HN 0.383 nan 8.150 nan 0.000 0.450 69 A N -1.528 121.296 122.820 0.007 0.000 1.930 69 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 69 A C 2.085 179.696 177.584 0.045 0.000 1.175 69 A CA 1.872 53.928 52.037 0.032 0.000 0.627 69 A CB -0.435 18.580 19.000 0.026 0.000 0.815 69 A HN 0.549 nan 8.150 nan 0.000 0.443 70 Q N -0.448 119.364 119.800 0.020 0.000 2.046 70 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 70 Q C 2.097 178.180 176.000 0.139 0.000 0.975 70 Q CA 1.651 57.516 55.803 0.104 0.000 0.836 70 Q CB -0.616 28.147 28.738 0.043 0.000 0.896 70 Q HN 0.413 nan 8.270 nan 0.000 0.428 71 V N 1.016 120.932 119.914 0.003 0.000 2.343 71 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 71 V C 2.183 178.302 176.094 0.042 0.000 1.051 71 V CA 1.951 64.250 62.300 -0.001 0.000 1.036 71 V CB -0.556 31.224 31.823 -0.072 0.000 0.654 71 V HN 0.297 nan 8.190 nan 0.000 0.451 72 K N 0.985 121.419 120.400 0.057 0.000 2.032 72 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 72 K C 2.048 178.682 176.600 0.056 0.000 1.048 72 K CA 1.740 58.063 56.287 0.060 0.000 0.927 72 K CB -0.390 32.149 32.500 0.064 0.000 0.712 72 K HN 0.392 nan 8.250 nan 0.000 0.441 73 K N -0.104 120.356 120.400 0.100 0.000 2.032 73 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 73 K C 2.283 178.887 176.600 0.006 0.000 1.048 73 K CA 2.035 58.403 56.287 0.136 0.000 0.927 73 K CB -0.240 32.456 32.500 0.326 0.000 0.712 73 K HN 0.203 nan 8.250 nan 0.000 0.441 74 M N 0.170 119.715 119.600 -0.091 0.000 2.106 74 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 74 M C 2.354 178.563 176.300 -0.151 0.000 1.068 74 M CA 1.836 56.953 55.300 -0.305 0.000 1.100 74 M CB -0.708 31.755 32.600 -0.227 0.000 1.351 74 M HN 0.370 nan 8.290 nan 0.000 0.404 75 G N -0.175 108.593 108.800 -0.054 0.000 2.476 75 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 75 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 75 G C 1.497 176.379 174.900 -0.030 0.000 1.164 75 G CA 1.095 46.183 45.100 -0.020 0.000 0.768 75 G HN 0.584 nan 8.290 nan 0.000 0.560 76 G N 0.528 109.312 108.800 -0.026 0.000 2.448 76 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.219 76 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.219 76 G C 1.665 176.540 174.900 -0.041 0.000 1.127 76 G CA 0.561 45.649 45.100 -0.020 0.000 0.766 76 G HN 0.448 nan 8.290 nan 0.000 0.552 77 L N -0.056 121.114 121.223 -0.088 0.000 2.492 77 L HA 0.235 4.575 4.340 -0.000 0.000 0.223 77 L C 2.101 178.914 176.870 -0.096 0.000 1.132 77 L CA 0.530 55.304 54.840 -0.111 0.000 0.850 77 L CB 0.015 41.945 42.059 -0.215 0.000 0.966 77 L HN 0.392 nan 8.230 nan 0.000 0.454 78 G N -0.186 108.568 108.800 -0.077 0.000 2.157 78 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.239 78 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.239 78 G C 0.766 175.631 174.900 -0.058 0.000 0.982 78 G CA 0.168 45.235 45.100 -0.055 0.000 0.650 78 G HN 0.280 nan 8.290 nan 0.000 0.527 79 L N -0.515 120.658 121.223 -0.082 0.000 2.395 79 L HA 0.150 4.490 4.340 -0.000 0.000 0.218 79 L C 2.296 179.158 176.870 -0.014 0.000 1.130 79 L CA 0.519 55.319 54.840 -0.066 0.000 0.826 79 L CB -0.182 41.798 42.059 -0.131 0.000 0.941 79 L HN 0.233 nan 8.230 nan 0.000 0.451 80 L N -0.417 120.803 121.223 -0.005 0.000 2.591 80 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 80 L C 0.992 177.884 176.870 0.037 0.000 1.133 80 L CA 0.480 55.343 54.840 0.039 0.000 0.880 80 L CB -0.306 41.793 42.059 0.065 0.000 1.033 80 L HN 0.120 nan 8.230 nan 0.000 0.450 81 A N -1.709 121.111 122.820 0.000 0.000 3.455 81 A HA 0.340 4.660 4.320 -0.000 0.000 0.225 81 A C 1.117 178.675 177.584 -0.044 0.000 1.052 81 A CA -0.290 51.742 52.037 -0.008 0.000 1.005 81 A CB -0.024 18.999 19.000 0.037 0.000 1.318 81 A HN 0.065 nan 8.150 nan 0.000 0.639 82 M N -0.691 118.854 119.600 -0.091 0.000 2.123 82 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 82 M C 1.154 177.408 176.300 -0.077 0.000 1.069 82 M CA 1.653 56.901 55.300 -0.088 0.000 1.133 82 M CB -0.168 32.378 32.600 -0.090 0.000 1.356 82 M HN 0.551 nan 8.290 nan 0.000 0.415 83 D N 0.603 120.946 120.400 -0.094 0.000 2.370 83 D HA 0.132 4.772 4.640 -0.000 0.000 0.230 83 D C -0.632 175.659 176.300 -0.014 0.000 1.143 83 D CA 0.032 54.022 54.000 -0.016 0.000 0.834 83 D CB 0.342 41.201 40.800 0.097 0.000 0.944 83 D HN -0.096 nan 8.370 nan 0.000 0.504 84 V N 1.726 121.626 119.914 -0.023 0.000 2.481 84 V HA 0.357 4.477 4.120 -0.000 0.000 0.286 84 V C -1.971 174.119 176.094 -0.007 0.000 1.042 84 V CA -1.918 60.376 62.300 -0.009 0.000 0.928 84 V CB 1.586 33.413 31.823 0.007 0.000 0.986 84 V HN 0.076 nan 8.190 nan 0.000 0.462 85 P HA 0.059 nan 4.420 nan 0.000 0.266 85 P C 0.825 178.125 177.300 0.000 0.000 1.195 85 P CA 0.133 63.230 63.100 -0.005 0.000 0.768 85 P CB 0.527 32.225 31.700 -0.004 0.000 0.838 86 E N 2.281 122.479 120.200 -0.003 0.000 2.160 86 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 86 E C 2.063 178.665 176.600 0.004 0.000 0.991 86 E CA 1.924 58.323 56.400 -0.002 0.000 0.810 86 E CB -0.219 29.477 29.700 -0.005 0.000 0.742 86 E HN 0.667 nan 8.360 nan 0.000 0.466 87 E N 1.212 121.415 120.200 0.005 0.000 2.204 87 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 87 E C 1.877 178.487 176.600 0.017 0.000 0.990 87 E CA 0.826 57.231 56.400 0.009 0.000 0.821 87 E CB -0.644 29.061 29.700 0.007 0.000 0.750 87 E HN 0.197 nan 8.360 nan 0.000 0.477 88 L N -1.026 120.210 121.223 0.021 0.000 2.611 88 L HA 0.385 4.725 4.340 -0.000 0.000 0.229 88 L C 1.800 178.695 176.870 0.041 0.000 1.137 88 L CA 0.408 55.269 54.840 0.035 0.000 0.901 88 L CB 0.385 42.468 42.059 0.040 0.000 1.098 88 L HN 0.526 nan 8.230 nan 0.000 0.456 89 G N -0.240 108.577 108.800 0.027 0.000 2.141 89 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.231 89 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.231 89 G C 0.496 175.409 174.900 0.022 0.000 0.984 89 G CA -0.195 44.920 45.100 0.025 0.000 0.660 89 G HN 0.495 nan 8.290 nan 0.000 0.525 90 G N -1.104 107.707 108.800 0.017 0.000 2.557 90 G HA2 0.693 4.653 3.960 -0.000 0.000 0.292 90 G HA3 0.693 4.653 3.960 -0.000 0.000 0.292 90 G C 1.188 176.083 174.900 -0.009 0.000 1.237 90 G CA 0.476 45.580 45.100 0.006 0.000 0.978 90 G HN 1.235 nan 8.290 nan 0.000 0.498 91 A N -1.479 121.328 122.820 -0.022 0.000 2.123 91 A HA 0.423 4.742 4.320 -0.000 0.000 0.214 91 A C 2.004 179.568 177.584 -0.033 0.000 1.152 91 A CA 1.420 53.437 52.037 -0.033 0.000 0.728 91 A CB -0.633 18.337 19.000 -0.050 0.000 0.814 91 A HN 2.380 nan 8.150 nan 0.000 0.464 92 G N -0.971 107.814 108.800 -0.026 0.000 2.221 92 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.265 92 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.265 92 G C 0.154 175.037 174.900 -0.027 0.000 1.041 92 G CA 0.783 45.870 45.100 -0.022 0.000 0.807 92 G HN 0.445 nan 8.290 nan 0.000 0.502 93 L N -0.769 120.432 121.223 -0.036 0.000 2.805 93 L HA 0.795 5.134 4.340 -0.000 0.000 0.242 93 L C 0.605 177.474 176.870 -0.001 0.000 1.180 93 L CA -0.634 54.180 54.840 -0.042 0.000 1.001 93 L CB 0.547 42.549 42.059 -0.095 0.000 1.864 93 L HN 0.337 nan 8.230 nan 0.000 0.551 94 D N -3.233 117.182 120.400 0.025 0.000 2.533 94 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 94 D C 0.190 176.572 176.300 0.136 0.000 1.056 94 D CA -0.575 53.480 54.000 0.092 0.000 1.054 94 D CB 0.577 41.431 40.800 0.089 0.000 1.400 94 D HN 0.377 nan 8.370 nan 0.000 0.533 95 Y N -0.868 119.420 120.300 -0.019 0.000 2.421 95 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 95 Y C 2.047 177.966 175.900 0.032 0.000 1.136 95 Y CA 0.413 58.534 58.100 0.035 0.000 1.255 95 Y CB 0.167 38.598 38.460 -0.048 0.000 0.991 95 Y HN 0.331 nan 8.280 nan 0.000 0.552 96 L N -0.186 121.075 121.223 0.064 0.000 2.072 96 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 96 L C 2.422 179.253 176.870 -0.065 0.000 1.079 96 L CA 1.908 56.692 54.840 -0.094 0.000 0.752 96 L CB -0.938 41.009 42.059 -0.187 0.000 0.906 96 L HN 0.102 nan 8.230 nan 0.000 0.436 97 A N -1.017 121.837 122.820 0.058 0.000 1.883 97 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 97 A C 2.323 179.867 177.584 -0.066 0.000 1.186 97 A CA 2.004 53.990 52.037 -0.085 0.000 0.624 97 A CB -1.366 17.489 19.000 -0.242 0.000 0.822 97 A HN 0.647 nan 8.150 nan 0.000 0.444 98 Y N 0.870 121.039 120.300 -0.219 0.000 2.165 98 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 98 Y C 2.620 178.392 175.900 -0.213 0.000 1.155 98 Y CA 1.206 59.135 58.100 -0.285 0.000 1.164 98 Y CB -0.793 37.330 38.460 -0.561 0.000 0.978 98 Y HN 0.318 nan 8.280 nan 0.000 0.513 99 A N 0.435 123.090 122.820 -0.277 0.000 1.877 99 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 99 A C 2.375 179.899 177.584 -0.100 0.000 1.186 99 A CA 2.104 54.000 52.037 -0.234 0.000 0.620 99 A CB -1.198 17.766 19.000 -0.060 0.000 0.822 99 A HN 0.547 nan 8.150 nan 0.000 0.443 100 I N -0.215 120.308 120.570 -0.077 0.000 2.163 100 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 100 I C 2.982 179.089 176.117 -0.016 0.000 1.085 100 I CA 1.207 62.509 61.300 0.004 0.000 1.347 100 I CB -0.352 37.620 38.000 -0.046 0.000 1.044 100 I HN 0.366 nan 8.210 nan 0.000 0.408 101 A N 0.376 123.156 122.820 -0.068 0.000 1.877 101 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 101 A C 2.370 179.911 177.584 -0.071 0.000 1.186 101 A CA 1.392 53.395 52.037 -0.057 0.000 0.620 101 A CB -0.483 18.484 19.000 -0.056 0.000 0.822 101 A HN 0.272 nan 8.150 nan 0.000 0.443 102 M N -0.536 118.966 119.600 -0.165 0.000 2.108 102 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 102 M C 2.063 178.305 176.300 -0.097 0.000 1.066 102 M CA 1.901 57.085 55.300 -0.194 0.000 1.107 102 M CB -1.167 31.168 32.600 -0.441 0.000 1.356 102 M HN 0.698 nan 8.290 nan 0.000 0.406 103 E N -0.011 120.154 120.200 -0.059 0.000 2.051 103 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 103 E C 1.741 178.352 176.600 0.018 0.000 0.991 103 E CA 1.139 57.537 56.400 -0.003 0.000 0.799 103 E CB 0.201 29.932 29.700 0.052 0.000 0.748 103 E HN 0.352 nan 8.360 nan 0.000 0.449 104 E N 0.522 120.745 120.200 0.038 0.000 2.110 104 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 104 E C 2.133 178.776 176.600 0.072 0.000 0.988 104 E CA 0.641 57.084 56.400 0.073 0.000 0.804 104 E CB -0.135 29.616 29.700 0.085 0.000 0.745 104 E HN 0.377 nan 8.360 nan 0.000 0.458 105 I N 0.958 121.553 120.570 0.042 0.000 2.286 105 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 105 I C 2.138 178.253 176.117 -0.004 0.000 1.104 105 I CA 0.990 62.319 61.300 0.048 0.000 1.397 105 I CB -1.149 36.867 38.000 0.027 0.000 1.072 105 I HN -0.066 nan 8.210 nan 0.000 0.417 106 S N 0.192 115.879 115.700 -0.022 0.000 2.428 106 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 106 S C 2.050 176.599 174.600 -0.085 0.000 1.014 106 S CA 0.643 58.818 58.200 -0.042 0.000 0.957 106 S CB -0.238 62.945 63.200 -0.029 0.000 0.784 106 S HN 0.362 nan 8.310 nan 0.000 0.499 107 R N 1.087 121.545 120.500 -0.072 0.000 2.081 107 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 107 R C 2.323 178.412 176.300 -0.352 0.000 1.131 107 R CA 1.565 57.609 56.100 -0.093 0.000 0.960 107 R CB -0.582 29.752 30.300 0.057 0.000 0.856 107 R HN 0.438 nan 8.270 nan 0.000 0.436 108 G N -0.681 107.860 108.800 -0.431 0.000 2.396 108 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.214 108 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.214 108 G C -0.109 174.477 174.900 -0.523 0.000 1.166 108 G CA 0.678 45.238 45.100 -0.900 0.000 0.793 108 G HN 0.414 nan 8.290 nan 0.000 0.533 109 C N -0.300 118.856 119.300 -0.240 0.000 2.817 109 C HA 0.682 5.142 4.460 -0.000 0.000 0.385 109 C C 1.368 176.321 174.990 -0.062 0.000 1.050 109 C CA -0.299 58.639 59.018 -0.133 0.000 1.245 109 C CB 0.602 28.282 27.740 -0.099 0.000 1.706 109 C HN 0.493 nan 8.230 nan 0.000 0.488 110 A N 3.385 126.184 122.820 -0.035 0.000 2.014 110 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 110 A C 2.155 179.756 177.584 0.027 0.000 1.163 110 A CA 2.176 54.214 52.037 0.001 0.000 0.652 110 A CB -0.289 18.720 19.000 0.016 0.000 0.808 110 A HN 0.891 nan 8.150 nan 0.000 0.449 111 S N -0.514 115.195 115.700 0.016 0.000 2.355 111 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 111 S C 2.057 176.680 174.600 0.039 0.000 1.031 111 S CA 1.731 59.955 58.200 0.040 0.000 0.993 111 S CB -0.436 62.776 63.200 0.021 0.000 0.859 111 S HN 0.671 nan 8.310 nan 0.000 0.453 112 T N 1.460 116.014 114.554 0.000 0.000 2.759 112 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 112 T C 1.961 176.679 174.700 0.030 0.000 1.042 112 T CA 1.314 63.412 62.100 -0.003 0.000 1.140 112 T CB -0.712 68.153 68.868 -0.005 0.000 0.864 112 T HN 0.543 nan 8.240 nan 0.000 0.455 113 G N 0.474 109.291 108.800 0.028 0.000 2.402 113 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 113 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 113 G C 1.699 176.635 174.900 0.059 0.000 1.162 113 G CA 0.742 45.861 45.100 0.031 0.000 0.777 113 G HN 0.440 nan 8.290 nan 0.000 0.539 114 V N 0.683 120.652 119.914 0.092 0.000 2.548 114 V HA -0.011 4.109 4.120 -0.000 0.000 0.249 114 V C 2.690 178.858 176.094 0.123 0.000 1.055 114 V CA 1.244 63.614 62.300 0.117 0.000 1.065 114 V CB -0.242 31.705 31.823 0.207 0.000 0.681 114 V HN 0.434 nan 8.190 nan 0.000 0.462 115 I N -0.400 120.253 120.570 0.138 0.000 2.163 115 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 115 I C 2.524 178.732 176.117 0.152 0.000 1.081 115 I CA 2.399 63.804 61.300 0.176 0.000 1.353 115 I CB -0.364 37.755 38.000 0.197 0.000 1.054 115 I HN 0.367 nan 8.210 nan 0.000 0.407 116 M N -0.062 119.610 119.600 0.119 0.000 2.108 116 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 116 M C 2.463 178.861 176.300 0.162 0.000 1.066 116 M CA 2.091 57.464 55.300 0.121 0.000 1.107 116 M CB -0.139 32.514 32.600 0.088 0.000 1.356 116 M HN 0.158 nan 8.290 nan 0.000 0.406 117 S N -0.280 115.511 115.700 0.152 0.000 2.368 117 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 117 S C 1.720 176.399 174.600 0.131 0.000 1.030 117 S CA 1.482 59.795 58.200 0.188 0.000 0.999 117 S CB -0.393 62.859 63.200 0.086 0.000 0.844 117 S HN 0.475 nan 8.310 nan 0.000 0.459 118 V N 2.033 122.006 119.914 0.100 0.000 2.343 118 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 118 V C 2.339 178.524 176.094 0.151 0.000 1.051 118 V CA 2.166 64.525 62.300 0.098 0.000 1.036 118 V CB -0.978 30.923 31.823 0.129 0.000 0.654 118 V HN 0.522 nan 8.190 nan 0.000 0.451 119 N N 0.363 119.164 118.700 0.168 0.000 2.106 119 N HA -0.135 4.604 4.740 -0.000 0.000 0.188 119 N C 1.726 177.340 175.510 0.174 0.000 1.029 119 N CA 1.545 54.722 53.050 0.211 0.000 0.848 119 N CB -0.212 38.392 38.487 0.194 0.000 1.007 119 N HN 0.421 nan 8.380 nan 0.000 0.423 120 N N -0.465 118.276 118.700 0.069 0.000 2.039 120 N HA -0.079 4.661 4.740 -0.000 0.000 0.193 120 N C 1.517 176.971 175.510 -0.093 0.000 1.044 120 N CA 1.367 54.358 53.050 -0.099 0.000 0.847 120 N CB -0.330 37.933 38.487 -0.373 0.000 1.030 120 N HN 0.196 nan 8.380 nan 0.000 0.422 121 S N 0.645 116.325 115.700 -0.032 0.000 2.371 121 S HA 0.208 4.678 4.470 -0.000 0.000 0.219 121 S C 2.118 176.709 174.600 -0.014 0.000 1.040 121 S CA 0.311 58.528 58.200 0.029 0.000 0.958 121 S CB 0.174 63.447 63.200 0.122 0.000 0.860 121 S HN 0.178 nan 8.310 nan 0.000 0.487 122 L N -0.772 120.421 121.223 -0.049 0.000 2.354 122 L HA 0.138 4.478 4.340 -0.000 0.000 0.212 122 L C 2.129 179.085 176.870 0.143 0.000 1.091 122 L CA 0.892 55.627 54.840 -0.175 0.000 0.828 122 L CB -0.316 41.502 42.059 -0.401 0.000 0.973 122 L HN 0.325 nan 8.230 nan 0.000 0.461 123 Y N 0.673 121.021 120.300 0.080 0.000 2.217 123 Y HA 0.054 4.603 4.550 -0.000 0.000 0.286 123 Y C 2.242 178.174 175.900 0.054 0.000 1.117 123 Y CA 0.987 59.145 58.100 0.097 0.000 1.113 123 Y CB -0.178 38.321 38.460 0.064 0.000 1.053 123 Y HN -0.158 nan 8.280 nan 0.000 0.501 124 L N 0.007 121.177 121.223 -0.089 0.000 2.093 124 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 124 L C 2.596 179.395 176.870 -0.119 0.000 1.085 124 L CA 1.128 55.872 54.840 -0.161 0.000 0.755 124 L CB -1.278 40.800 42.059 0.031 0.000 0.904 124 L HN 0.490 nan 8.230 nan 0.000 0.435 125 G N 1.460 110.230 108.800 -0.050 0.000 2.672 125 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 125 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 125 G C -0.511 174.376 174.900 -0.023 0.000 1.238 125 G CA 1.200 46.285 45.100 -0.026 0.000 0.791 125 G HN 0.318 nan 8.290 nan 0.000 0.606 126 P HA -0.013 nan 4.420 nan 0.000 0.218 126 P C 1.988 179.345 177.300 0.095 0.000 1.149 126 P CA 0.945 64.159 63.100 0.191 0.000 0.817 126 P CB -0.108 31.739 31.700 0.246 0.000 0.785 127 I N -0.806 119.717 120.570 -0.078 0.000 2.252 127 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 127 I C 2.616 178.687 176.117 -0.076 0.000 1.102 127 I CA 1.124 62.353 61.300 -0.119 0.000 1.385 127 I CB -0.693 37.166 38.000 -0.236 0.000 1.064 127 I HN -0.156 nan 8.210 nan 0.000 0.414 128 L N 0.556 121.726 121.223 -0.089 0.000 2.141 128 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 128 L C 2.605 179.385 176.870 -0.150 0.000 1.094 128 L CA 1.380 56.166 54.840 -0.089 0.000 0.763 128 L CB -0.378 41.635 42.059 -0.077 0.000 0.908 128 L HN 0.212 nan 8.230 nan 0.000 0.437 129 K N -0.358 119.897 120.400 -0.241 0.000 2.098 129 K HA -0.059 4.260 4.320 -0.000 0.000 0.203 129 K C 1.439 177.640 176.600 -0.664 0.000 1.051 129 K CA 1.224 57.199 56.287 -0.521 0.000 0.957 129 K CB 0.175 32.214 32.500 -0.768 0.000 0.738 129 K HN 0.137 nan 8.250 nan 0.000 0.447 130 F N -0.176 119.733 119.950 -0.068 0.000 2.706 130 F HA 0.314 4.841 4.527 -0.000 0.000 0.308 130 F C 1.011 176.758 175.800 -0.088 0.000 1.095 130 F CA -0.492 57.462 58.000 -0.076 0.000 1.244 130 F CB 0.504 39.450 39.000 -0.090 0.000 1.063 130 F HN -0.082 nan 8.300 nan 0.000 0.582 131 G N 0.608 109.432 108.800 0.040 0.000 2.476 131 G HA2 0.376 4.335 3.960 -0.000 0.000 0.269 131 G HA3 0.376 4.335 3.960 -0.000 0.000 0.269 131 G C 0.127 175.031 174.900 0.006 0.000 1.195 131 G CA -0.266 44.834 45.100 -0.001 0.000 0.843 131 G HN 0.198 nan 8.290 nan 0.000 0.545 132 S N 0.773 116.480 115.700 0.013 0.000 2.596 132 S HA 0.111 4.581 4.470 -0.000 0.000 0.260 132 S C 1.544 176.166 174.600 0.038 0.000 1.336 132 S CA -0.053 58.163 58.200 0.026 0.000 0.993 132 S CB 1.332 64.553 63.200 0.035 0.000 0.923 132 S HN 0.736 nan 8.310 nan 0.000 0.567 133 K N 0.482 120.903 120.400 0.036 0.000 2.113 133 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 133 K C 1.670 178.308 176.600 0.064 0.000 1.047 133 K CA 2.048 58.359 56.287 0.041 0.000 0.928 133 K CB -0.253 32.267 32.500 0.032 0.000 0.716 133 K HN 0.728 nan 8.250 nan 0.000 0.446 134 E N 0.296 120.542 120.200 0.078 0.000 2.076 134 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 134 E C 2.078 178.782 176.600 0.174 0.000 0.979 134 E CA 0.970 57.434 56.400 0.108 0.000 0.807 134 E CB 0.026 29.788 29.700 0.102 0.000 0.761 134 E HN 0.318 nan 8.360 nan 0.000 0.454 135 Q N 0.704 120.610 119.800 0.178 0.000 2.061 135 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 135 Q C 1.986 178.157 176.000 0.285 0.000 0.984 135 Q CA 1.534 57.495 55.803 0.264 0.000 0.846 135 Q CB -0.134 28.640 28.738 0.060 0.000 0.902 135 Q HN 0.159 nan 8.270 nan 0.000 0.421 136 K N 0.097 120.587 120.400 0.151 0.000 2.057 136 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 136 K C 2.235 178.925 176.600 0.150 0.000 1.049 136 K CA 1.013 57.377 56.287 0.127 0.000 0.931 136 K CB -0.011 32.527 32.500 0.064 0.000 0.714 136 K HN 0.135 nan 8.250 nan 0.000 0.440 137 Q N 0.110 119.988 119.800 0.130 0.000 2.084 137 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 137 Q C 2.150 178.218 176.000 0.112 0.000 0.978 137 Q CA 1.837 57.703 55.803 0.105 0.000 0.844 137 Q CB -0.217 28.568 28.738 0.078 0.000 0.898 137 Q HN 0.359 nan 8.270 nan 0.000 0.426 138 A N -1.503 121.402 122.820 0.141 0.000 1.935 138 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 138 A C 1.342 178.901 177.584 -0.042 0.000 1.178 138 A CA 0.670 52.710 52.037 0.005 0.000 0.640 138 A CB -0.473 18.500 19.000 -0.044 0.000 0.825 138 A HN 0.414 nan 8.150 nan 0.000 0.447 139 W N -1.994 119.409 121.300 0.171 0.000 2.975 139 W HA 0.293 4.953 4.660 -0.000 0.000 0.316 139 W C 1.672 178.303 176.519 0.187 0.000 1.131 139 W CA 0.144 57.599 57.345 0.182 0.000 1.624 139 W CB 0.270 29.746 29.460 0.027 0.000 1.038 139 W HN 0.038 nan 8.180 nan 0.000 0.571 140 V N -0.397 119.726 119.914 0.348 0.000 2.490 140 V HA -0.147 3.973 4.120 -0.000 0.000 0.238 140 V C 2.091 178.380 176.094 0.325 0.000 1.056 140 V CA 2.241 64.708 62.300 0.279 0.000 1.075 140 V CB -0.982 30.925 31.823 0.140 0.000 0.746 140 V HN -0.033 nan 8.190 nan 0.000 0.479 141 T N 1.406 116.093 114.554 0.221 0.000 2.720 141 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 141 T C -0.402 174.375 174.700 0.128 0.000 1.037 141 T CA 1.998 64.186 62.100 0.145 0.000 1.144 141 T CB -1.264 67.655 68.868 0.085 0.000 0.864 141 T HN 0.421 nan 8.240 nan 0.000 0.444 142 P HA 0.091 nan 4.420 nan 0.000 0.237 142 P C 0.247 177.377 177.300 -0.284 0.000 1.178 142 P CA 0.692 63.732 63.100 -0.100 0.000 0.766 142 P CB -0.269 31.302 31.700 -0.216 0.000 0.876 143 F N -0.947 119.061 119.950 0.096 0.000 2.850 143 F HA 0.190 4.717 4.527 -0.000 0.000 0.306 143 F C 1.391 177.258 175.800 0.111 0.000 1.162 143 F CA 0.003 58.075 58.000 0.119 0.000 1.327 143 F CB -0.310 38.833 39.000 0.240 0.000 0.953 143 F HN -0.110 nan 8.300 nan 0.000 0.507 144 T N -4.958 109.699 114.554 0.170 0.000 3.010 144 T HA 0.030 4.380 4.350 -0.000 0.000 0.257 144 T C 1.542 176.278 174.700 0.059 0.000 1.020 144 T CA 0.662 62.833 62.100 0.117 0.000 0.938 144 T CB -0.053 68.870 68.868 0.092 0.000 1.049 144 T HN 0.152 nan 8.240 nan 0.000 0.522 145 S N 0.024 115.745 115.700 0.036 0.000 2.523 145 S HA 0.540 5.010 4.470 -0.000 0.000 0.217 145 S C 1.903 176.513 174.600 0.016 0.000 0.996 145 S CA 0.370 58.577 58.200 0.013 0.000 0.921 145 S CB -0.070 63.126 63.200 -0.007 0.000 0.829 145 S HN 1.123 nan 8.310 nan 0.000 0.495 146 G N 1.600 110.421 108.800 0.034 0.000 2.195 146 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.246 146 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.246 146 G C 0.530 175.457 174.900 0.046 0.000 0.984 146 G CA 0.421 45.550 45.100 0.050 0.000 0.633 146 G HN 0.496 nan 8.290 nan 0.000 0.525 147 D N 0.322 120.722 120.400 0.000 0.000 2.162 147 D HA 0.089 4.729 4.640 -0.000 0.000 0.203 147 D C 1.139 177.406 176.300 -0.055 0.000 0.967 147 D CA 1.081 55.066 54.000 -0.025 0.000 0.840 147 D CB 0.174 40.936 40.800 -0.063 0.000 0.972 147 D HN 0.369 nan 8.370 nan 0.000 0.482 148 K N 0.475 120.803 120.400 -0.119 0.000 2.426 148 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 148 K C -0.128 176.489 176.600 0.030 0.000 0.941 148 K CA -0.646 55.524 56.287 -0.194 0.000 0.808 148 K CB 3.121 35.226 32.500 -0.658 0.000 1.265 148 K HN 0.033 nan 8.250 nan 0.000 0.432 149 I N -2.544 118.148 120.570 0.202 0.000 3.074 149 I HA 0.768 4.938 4.170 -0.000 0.000 0.310 149 I C 0.007 176.203 176.117 0.132 0.000 1.153 149 I CA -1.006 60.461 61.300 0.278 0.000 0.993 149 I CB 2.392 40.511 38.000 0.199 0.000 1.237 149 I HN 0.532 nan 8.210 nan 0.000 0.443 150 G N 0.774 109.421 108.800 -0.255 0.000 2.820 150 G HA2 0.760 4.720 3.960 -0.000 0.000 0.291 150 G HA3 0.760 4.720 3.960 -0.000 0.000 0.291 150 G C -0.895 173.878 174.900 -0.212 0.000 1.323 150 G CA -0.473 44.111 45.100 -0.860 0.000 1.055 150 G HN 1.239 nan 8.290 nan 0.000 0.520 151 C N -2.843 116.423 119.300 -0.057 0.000 3.318 151 C HA 0.846 5.306 4.460 -0.000 0.000 0.322 151 C C -1.455 173.754 174.990 0.364 0.000 1.398 151 C CA -1.431 57.700 59.018 0.189 0.000 1.339 151 C CB 0.872 28.692 27.740 0.134 0.000 1.668 151 C HN 0.830 nan 8.230 nan 0.000 0.462 152 F N 1.613 121.679 119.950 0.193 0.000 2.539 152 F HA 0.701 5.228 4.527 -0.000 0.000 0.328 152 F C -0.153 175.791 175.800 0.240 0.000 1.148 152 F CA -0.210 57.928 58.000 0.231 0.000 0.940 152 F CB 1.461 40.590 39.000 0.216 0.000 1.194 152 F HN 1.154 nan 8.300 nan 0.000 0.438 153 A N 7.171 129.919 122.820 -0.120 0.000 2.536 153 A HA 0.535 4.855 4.320 -0.000 0.000 0.329 153 A C -0.709 176.862 177.584 -0.022 0.000 1.321 153 A CA -0.319 51.724 52.037 0.009 0.000 0.804 153 A CB 0.596 19.668 19.000 0.121 0.000 1.126 153 A HN 0.898 nan 8.150 nan 0.000 0.480 154 L N 1.845 123.003 121.223 -0.108 0.000 2.519 154 L HA 0.344 4.683 4.340 -0.000 0.000 0.194 154 L C 1.073 177.961 176.870 0.030 0.000 1.072 154 L CA 1.335 56.098 54.840 -0.128 0.000 0.845 154 L CB -0.275 41.564 42.059 -0.367 0.000 1.138 154 L HN 0.404 nan 8.230 nan 0.000 0.487 155 S N 0.860 116.633 115.700 0.121 0.000 2.579 155 S HA 0.267 4.737 4.470 -0.000 0.000 0.275 155 S C -0.198 174.512 174.600 0.183 0.000 1.345 155 S CA -0.340 57.977 58.200 0.195 0.000 1.031 155 S CB 0.399 63.804 63.200 0.342 0.000 0.892 155 S HN 0.325 nan 8.310 nan 0.000 0.529 156 E N 0.765 121.069 120.200 0.172 0.000 2.410 156 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 156 E C -2.127 174.548 176.600 0.125 0.000 0.937 156 E CA -2.246 54.224 56.400 0.116 0.000 0.793 156 E CB 0.918 30.672 29.700 0.089 0.000 1.314 156 E HN 0.176 nan 8.360 nan 0.000 0.447 157 P HA -0.142 nan 4.420 nan 0.000 0.216 157 P C 1.078 178.442 177.300 0.107 0.000 1.150 157 P CA 1.336 64.461 63.100 0.042 0.000 0.837 157 P CB 0.098 31.788 31.700 -0.017 0.000 0.786 158 G N -1.443 107.409 108.800 0.087 0.000 2.880 158 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 158 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 158 G C -0.075 174.883 174.900 0.097 0.000 1.157 158 G CA 0.015 45.165 45.100 0.083 0.000 0.779 158 G HN 0.479 nan 8.290 nan 0.000 0.539 159 N N -2.259 116.516 118.700 0.125 0.000 2.777 159 N HA 0.439 5.179 4.740 -0.000 0.000 0.260 159 N C 0.257 175.856 175.510 0.147 0.000 1.113 159 N CA -0.166 52.955 53.050 0.117 0.000 0.996 159 N CB 1.054 39.593 38.487 0.086 0.000 1.584 159 N HN -0.078 nan 8.380 nan 0.000 0.573 160 G N 0.429 109.312 108.800 0.139 0.000 2.894 160 G HA2 0.036 3.996 3.960 -0.000 0.000 0.202 160 G HA3 0.036 3.996 3.960 -0.000 0.000 0.202 160 G C 0.796 175.746 174.900 0.084 0.000 1.130 160 G CA 0.137 45.315 45.100 0.131 0.000 0.820 160 G HN 0.442 nan 8.290 nan 0.000 0.647 161 S N 0.755 116.494 115.700 0.065 0.000 2.368 161 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 161 S C 1.090 175.732 174.600 0.070 0.000 1.029 161 S CA 0.911 59.144 58.200 0.054 0.000 0.988 161 S CB -0.141 63.083 63.200 0.041 0.000 0.838 161 S HN 0.350 nan 8.310 nan 0.000 0.462 162 D N 1.393 121.836 120.400 0.072 0.000 2.608 162 D HA 0.440 5.080 4.640 -0.000 0.000 0.224 162 D C 0.888 177.245 176.300 0.095 0.000 1.123 162 D CA -0.057 53.989 54.000 0.076 0.000 1.030 162 D CB 0.181 41.014 40.800 0.054 0.000 1.093 162 D HN 0.189 nan 8.370 nan 0.000 0.497 163 A N 1.840 124.738 122.820 0.130 0.000 1.933 163 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 163 A C 2.124 179.814 177.584 0.177 0.000 1.175 163 A CA 1.401 53.515 52.037 0.129 0.000 0.628 163 A CB -0.568 18.480 19.000 0.080 0.000 0.814 163 A HN 0.502 nan 8.150 nan 0.000 0.444 164 G N -0.801 108.147 108.800 0.246 0.000 2.509 164 G HA2 0.141 4.100 3.960 -0.000 0.000 0.218 164 G HA3 0.141 4.100 3.960 -0.000 0.000 0.218 164 G C 1.231 176.144 174.900 0.021 0.000 1.124 164 G CA 0.833 45.988 45.100 0.093 0.000 0.776 164 G HN 0.817 nan 8.290 nan 0.000 0.547 165 A N 0.349 123.191 122.820 0.035 0.000 2.265 165 A HA 0.638 4.958 4.320 -0.000 0.000 0.213 165 A C 1.496 179.102 177.584 0.036 0.000 1.255 165 A CA 0.535 52.586 52.037 0.024 0.000 0.862 165 A CB -0.580 18.437 19.000 0.029 0.000 0.852 165 A HN 0.759 nan 8.150 nan 0.000 0.484 166 A N 0.757 123.605 122.820 0.047 0.000 2.561 166 A HA 0.315 4.634 4.320 -0.000 0.000 0.251 166 A C 1.375 178.979 177.584 0.033 0.000 1.062 166 A CA 0.643 52.709 52.037 0.049 0.000 0.761 166 A CB -0.071 18.966 19.000 0.062 0.000 0.986 166 A HN 1.123 nan 8.150 nan 0.000 0.510 167 S N 1.577 117.296 115.700 0.031 0.000 2.540 167 S HA 0.090 4.560 4.470 -0.000 0.000 0.218 167 S C 0.647 175.256 174.600 0.015 0.000 0.977 167 S CA 0.319 58.532 58.200 0.022 0.000 0.918 167 S CB -0.235 62.979 63.200 0.024 0.000 0.806 167 S HN 0.637 nan 8.310 nan 0.000 0.496 168 T N 4.307 118.870 114.554 0.015 0.000 2.902 168 T HA 0.356 4.706 4.350 -0.000 0.000 0.301 168 T C 0.344 175.017 174.700 -0.045 0.000 1.012 168 T CA 0.480 62.572 62.100 -0.013 0.000 1.151 168 T CB 0.615 69.467 68.868 -0.025 0.000 0.946 168 T HN 0.625 nan 8.240 nan 0.000 0.542 169 T N -0.284 114.230 114.554 -0.066 0.000 2.912 169 T HA 0.769 5.119 4.350 -0.000 0.000 0.288 169 T C -0.687 173.933 174.700 -0.133 0.000 1.030 169 T CA -1.124 60.937 62.100 -0.064 0.000 1.020 169 T CB 1.907 70.759 68.868 -0.026 0.000 1.056 169 T HN 0.645 nan 8.240 nan 0.000 0.480 170 A N 2.337 125.086 122.820 -0.118 0.000 2.335 170 A HA 0.753 5.073 4.320 -0.000 0.000 0.304 170 A C -0.204 177.431 177.584 0.086 0.000 1.118 170 A CA -0.960 50.972 52.037 -0.175 0.000 0.757 170 A CB 1.065 19.737 19.000 -0.546 0.000 1.188 170 A HN 0.929 nan 8.150 nan 0.000 0.460 171 R N 2.681 123.267 120.500 0.143 0.000 2.437 171 R HA 0.636 4.976 4.340 -0.000 0.000 0.310 171 R C -0.212 176.203 176.300 0.192 0.000 0.955 171 R CA -0.403 55.803 56.100 0.176 0.000 0.851 171 R CB 1.417 31.756 30.300 0.065 0.000 1.161 171 R HN 0.883 nan 8.270 nan 0.000 0.446 172 A N 3.856 126.743 122.820 0.112 0.000 2.454 172 A HA 0.150 4.470 4.320 -0.000 0.000 0.260 172 A C -0.397 177.079 177.584 -0.179 0.000 1.106 172 A CA 0.112 51.974 52.037 -0.292 0.000 0.780 172 A CB 0.308 19.016 19.000 -0.487 0.000 1.044 172 A HN 0.841 nan 8.150 nan 0.000 0.498 173 E N 2.779 122.854 120.200 -0.207 0.000 2.361 173 E HA 0.464 4.813 4.350 -0.000 0.000 0.270 173 E C 0.585 177.097 176.600 -0.147 0.000 0.911 173 E CA 0.289 56.610 56.400 -0.131 0.000 0.818 173 E CB 0.684 30.340 29.700 -0.073 0.000 1.332 173 E HN 1.614 nan 8.360 nan 0.000 0.402 174 G N 4.727 113.444 108.800 -0.139 0.000 2.536 174 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.280 174 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.280 174 G C 0.344 175.148 174.900 -0.160 0.000 1.152 174 G CA 0.391 45.419 45.100 -0.119 0.000 0.970 174 G HN 0.611 nan 8.290 nan 0.000 0.549 175 D N 1.078 121.400 120.400 -0.129 0.000 2.491 175 D HA 0.540 5.180 4.640 -0.000 0.000 0.228 175 D C 0.413 176.623 176.300 -0.150 0.000 1.183 175 D CA 0.699 54.617 54.000 -0.137 0.000 0.827 175 D CB 0.007 40.763 40.800 -0.074 0.000 0.989 175 D HN 0.404 nan 8.370 nan 0.000 0.494 176 S N -0.593 114.989 115.700 -0.197 0.000 2.634 176 S HA 0.568 5.037 4.470 -0.000 0.000 0.296 176 S C -1.189 173.235 174.600 -0.294 0.000 1.104 176 S CA -0.770 57.333 58.200 -0.161 0.000 0.920 176 S CB 1.158 64.323 63.200 -0.057 0.000 1.111 176 S HN 0.152 nan 8.310 nan 0.000 0.493 177 W N 1.127 122.386 121.300 -0.068 0.000 2.469 177 W HA 0.614 5.274 4.660 -0.000 0.000 0.320 177 W C -0.921 175.488 176.519 -0.183 0.000 1.086 177 W CA -0.684 56.570 57.345 -0.152 0.000 1.211 177 W CB 1.056 30.346 29.460 -0.284 0.000 1.298 177 W HN 0.237 nan 8.180 nan 0.000 0.525 178 V N 5.414 125.373 119.914 0.074 0.000 2.357 178 V HA 0.314 4.434 4.120 -0.000 0.000 0.284 178 V C -0.404 175.644 176.094 -0.077 0.000 1.018 178 V CA -0.887 61.410 62.300 -0.006 0.000 0.841 178 V CB 0.600 32.424 31.823 0.002 0.000 0.991 178 V HN 0.239 nan 8.190 nan 0.000 0.437 179 L N 5.315 126.458 121.223 -0.133 0.000 2.309 179 L HA 0.589 4.929 4.340 -0.000 0.000 0.282 179 L C 0.158 176.989 176.870 -0.065 0.000 1.036 179 L CA -0.001 54.698 54.840 -0.234 0.000 0.806 179 L CB 1.194 42.933 42.059 -0.534 0.000 1.220 179 L HN 0.575 nan 8.230 nan 0.000 0.429 180 N N 1.965 120.629 118.700 -0.060 0.000 2.371 180 N HA 0.790 5.530 4.740 -0.000 0.000 0.291 180 N C -0.401 175.134 175.510 0.041 0.000 1.053 180 N CA -0.215 52.855 53.050 0.032 0.000 0.870 180 N CB 2.708 41.205 38.487 0.016 0.000 1.503 180 N HN 0.755 nan 8.380 nan 0.000 0.485 181 G N 0.221 109.092 108.800 0.117 0.000 2.369 181 G HA2 0.023 3.983 3.960 -0.000 0.000 0.307 181 G HA3 0.023 3.983 3.960 -0.000 0.000 0.307 181 G C -1.608 173.399 174.900 0.180 0.000 1.327 181 G CA -0.787 44.379 45.100 0.110 0.000 0.963 181 G HN 0.318 nan 8.290 nan 0.000 0.590 182 T N 1.922 116.545 114.554 0.115 0.000 2.792 182 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 182 T C -0.188 174.571 174.700 0.099 0.000 0.990 182 T CA -0.728 61.425 62.100 0.089 0.000 0.960 182 T CB 1.500 70.378 68.868 0.018 0.000 0.939 182 T HN 0.491 nan 8.240 nan 0.000 0.439 183 K N 1.898 122.376 120.400 0.130 0.000 2.118 183 K HA 0.836 5.156 4.320 -0.000 0.000 0.267 183 K C -0.296 176.322 176.600 0.031 0.000 0.991 183 K CA -0.730 55.626 56.287 0.114 0.000 0.916 183 K CB 1.714 34.325 32.500 0.185 0.000 1.041 183 K HN 0.692 nan 8.250 nan 0.000 0.455 184 A N 0.718 123.553 122.820 0.025 0.000 2.401 184 A HA 0.673 4.993 4.320 -0.000 0.000 0.310 184 A C -1.184 176.421 177.584 0.034 0.000 1.075 184 A CA -0.740 51.197 52.037 -0.167 0.000 0.746 184 A CB 0.311 19.072 19.000 -0.399 0.000 1.277 184 A HN 0.841 nan 8.150 nan 0.000 0.425 185 W N 0.643 122.013 121.300 0.117 0.000 4.034 185 W HA -0.140 4.520 4.660 -0.000 0.000 0.345 185 W C -0.185 176.433 176.519 0.164 0.000 1.308 185 W CA -0.448 56.981 57.345 0.139 0.000 0.740 185 W CB -1.704 27.842 29.460 0.143 0.000 2.404 185 W HN 0.439 nan 8.180 nan 0.000 1.353 186 I N 1.198 121.945 120.570 0.295 0.000 2.379 186 I HA 0.096 4.265 4.170 -0.000 0.000 0.290 186 I C 1.286 177.562 176.117 0.265 0.000 1.063 186 I CA -0.037 61.422 61.300 0.265 0.000 1.351 186 I CB -0.261 37.845 38.000 0.176 0.000 1.410 186 I HN -0.130 nan 8.210 nan 0.000 0.505 187 T N 7.405 122.129 114.554 0.282 0.000 2.870 187 T HA 0.106 4.456 4.350 -0.000 0.000 0.300 187 T C 0.923 175.754 174.700 0.217 0.000 0.989 187 T CA 0.054 62.309 62.100 0.259 0.000 1.139 187 T CB 0.167 69.187 68.868 0.252 0.000 0.920 187 T HN 0.606 nan 8.240 nan 0.000 0.537 188 N N 0.207 119.031 118.700 0.206 0.000 2.948 188 N HA -0.222 4.518 4.740 -0.000 0.000 0.239 188 N C 1.238 176.806 175.510 0.096 0.000 0.954 188 N CA 0.969 54.106 53.050 0.146 0.000 0.941 188 N CB -1.535 37.036 38.487 0.142 0.000 1.101 188 N HN 0.749 nan 8.380 nan 0.000 0.579 189 A N -0.508 122.391 122.820 0.132 0.000 1.917 189 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 189 A C 1.912 179.443 177.584 -0.088 0.000 1.182 189 A CA 1.930 53.987 52.037 0.034 0.000 0.633 189 A CB -0.752 18.287 19.000 0.064 0.000 0.819 189 A HN 0.494 nan 8.150 nan 0.000 0.448 190 W N -0.758 120.506 121.300 -0.059 0.000 2.770 190 W HA 0.219 4.879 4.660 -0.000 0.000 0.256 190 W C 1.672 178.090 176.519 -0.167 0.000 1.291 190 W CA 1.013 58.301 57.345 -0.096 0.000 1.396 190 W CB 0.183 29.595 29.460 -0.080 0.000 1.114 190 W HN 0.381 nan 8.180 nan 0.000 0.637 191 E N -0.518 119.637 120.200 -0.075 0.000 2.465 191 E HA 0.222 4.572 4.350 -0.000 0.000 0.209 191 E C 0.859 177.392 176.600 -0.112 0.000 0.951 191 E CA 0.064 56.323 56.400 -0.235 0.000 0.997 191 E CB -0.084 29.178 29.700 -0.730 0.000 1.025 191 E HN -0.045 nan 8.360 nan 0.000 0.500 192 A N 0.514 123.301 122.820 -0.055 0.000 2.425 192 A HA 0.289 4.608 4.320 -0.000 0.000 0.249 192 A C 0.823 178.418 177.584 0.019 0.000 1.084 192 A CA -0.088 51.946 52.037 -0.005 0.000 0.781 192 A CB 0.539 19.531 19.000 -0.012 0.000 1.019 192 A HN 0.089 nan 8.150 nan 0.000 0.490 193 S N 0.195 115.967 115.700 0.120 0.000 2.540 193 S HA 0.502 4.972 4.470 -0.000 0.000 0.218 193 S C 0.398 175.154 174.600 0.260 0.000 0.977 193 S CA 0.545 58.848 58.200 0.171 0.000 0.918 193 S CB 0.030 63.315 63.200 0.142 0.000 0.806 193 S HN 1.340 nan 8.310 nan 0.000 0.496 194 A N 0.761 123.667 122.820 0.143 0.000 2.589 194 A HA 0.841 5.161 4.320 -0.000 0.000 0.296 194 A C -1.369 176.221 177.584 0.011 0.000 1.062 194 A CA -0.469 51.653 52.037 0.141 0.000 0.686 194 A CB 0.961 20.026 19.000 0.108 0.000 1.282 194 A HN 0.345 nan 8.150 nan 0.000 0.404 195 A N 0.476 123.410 122.820 0.191 0.000 2.435 195 A HA 0.752 5.072 4.320 -0.000 0.000 0.304 195 A C -0.975 176.709 177.584 0.166 0.000 1.064 195 A CA -0.526 51.621 52.037 0.184 0.000 0.727 195 A CB 1.480 20.573 19.000 0.155 0.000 1.284 195 A HN 1.508 nan 8.150 nan 0.000 0.415 196 V N 2.119 122.122 119.914 0.148 0.000 2.364 196 V HA 0.463 4.583 4.120 -0.000 0.000 0.272 196 V C -0.311 175.616 176.094 -0.279 0.000 1.036 196 V CA -0.305 61.923 62.300 -0.121 0.000 0.880 196 V CB 0.974 32.752 31.823 -0.075 0.000 0.991 196 V HN 0.615 nan 8.190 nan 0.000 0.460 197 V N 5.529 125.198 119.914 -0.408 0.000 2.604 197 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 197 V C -0.721 175.059 176.094 -0.523 0.000 1.043 197 V CA -0.629 61.481 62.300 -0.317 0.000 0.888 197 V CB 1.859 33.574 31.823 -0.181 0.000 0.995 197 V HN 0.658 nan 8.190 nan 0.000 0.429 198 F N 2.721 122.571 119.950 -0.167 0.000 2.444 198 F HA 0.834 5.361 4.527 -0.000 0.000 0.342 198 F C 0.436 176.185 175.800 -0.084 0.000 1.121 198 F CA -0.362 57.556 58.000 -0.135 0.000 0.997 198 F CB 1.901 40.790 39.000 -0.184 0.000 1.130 198 F HN 0.620 nan 8.300 nan 0.000 0.454 199 A N 1.531 124.418 122.820 0.112 0.000 2.498 199 A HA 0.653 4.972 4.320 -0.000 0.000 0.298 199 A C -0.789 176.827 177.584 0.053 0.000 1.075 199 A CA -0.835 51.219 52.037 0.027 0.000 0.714 199 A CB 1.580 20.498 19.000 -0.137 0.000 1.299 199 A HN 0.554 nan 8.150 nan 0.000 0.407 200 S N 0.211 115.921 115.700 0.017 0.000 2.481 200 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 200 S C 1.187 175.798 174.600 0.019 0.000 1.247 200 S CA 0.356 58.568 58.200 0.019 0.000 1.053 200 S CB 0.007 63.214 63.200 0.012 0.000 0.925 200 S HN 1.028 nan 8.310 nan 0.000 0.491 201 T N 1.251 115.822 114.554 0.028 0.000 3.037 201 T HA 0.393 4.743 4.350 -0.000 0.000 0.252 201 T C 0.650 175.390 174.700 0.065 0.000 1.073 201 T CA 0.620 62.754 62.100 0.057 0.000 1.091 201 T CB -0.511 68.380 68.868 0.039 0.000 0.935 201 T HN 0.781 nan 8.240 nan 0.000 0.488 210 I N 2.162 122.736 120.570 0.007 0.000 2.530 210 I HA 0.682 4.852 4.170 -0.000 0.000 0.297 210 I C -0.408 175.687 176.117 -0.036 0.000 1.011 210 I CA -0.494 60.825 61.300 0.032 0.000 1.107 210 I CB 2.187 40.257 38.000 0.116 0.000 1.285 210 I HN 0.139 nan 8.210 nan 0.000 0.436 211 S N 3.251 118.882 115.700 -0.115 0.000 2.568 211 S HA 0.794 5.263 4.470 -0.000 0.000 0.293 211 S C -0.545 173.670 174.600 -0.640 0.000 1.089 211 S CA -0.668 57.272 58.200 -0.433 0.000 0.945 211 S CB 2.064 64.847 63.200 -0.695 0.000 1.077 211 S HN 0.680 nan 8.310 nan 0.000 0.485 212 A N 1.604 123.872 122.820 -0.920 0.000 2.312 212 A HA 0.872 5.192 4.320 -0.000 0.000 0.326 212 A C -1.285 175.510 177.584 -1.315 0.000 1.172 212 A CA -0.378 51.004 52.037 -1.092 0.000 0.821 212 A CB 0.102 18.563 19.000 -0.899 0.000 1.166 212 A HN 0.600 nan 8.150 nan 0.000 0.493 213 F N 0.583 120.134 119.950 -0.665 0.000 2.569 213 F HA 0.447 4.974 4.527 -0.000 0.000 0.312 213 F C -0.295 175.196 175.800 -0.515 0.000 1.109 213 F CA -0.465 57.209 58.000 -0.543 0.000 0.919 213 F CB 2.013 40.704 39.000 -0.515 0.000 1.211 213 F HN 0.348 nan 8.300 nan 0.000 0.446 214 L N 4.186 125.162 121.223 -0.411 0.000 2.261 214 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 214 L C -0.794 175.807 176.870 -0.449 0.000 1.059 214 L CA -0.666 53.725 54.840 -0.749 0.000 0.816 214 L CB 0.724 41.785 42.059 -1.663 0.000 1.191 214 L HN 0.317 nan 8.230 nan 0.000 0.431 215 V N 5.144 125.005 119.914 -0.088 0.000 2.448 215 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 215 V C -2.031 174.326 176.094 0.439 0.000 1.025 215 V CA -1.707 60.717 62.300 0.206 0.000 0.859 215 V CB 1.884 33.822 31.823 0.192 0.000 0.988 215 V HN 0.566 nan 8.190 nan 0.000 0.431 216 P HA 0.432 nan 4.420 nan 0.000 0.276 216 P C -1.069 176.342 177.300 0.185 0.000 1.244 216 P CA -0.502 62.801 63.100 0.339 0.000 0.801 216 P CB 0.902 32.736 31.700 0.224 0.000 1.006 217 M N 2.045 121.719 119.600 0.123 0.000 2.165 217 M HA 0.357 4.837 4.480 -0.000 0.000 0.283 217 M C -2.472 173.832 176.300 0.006 0.000 0.978 217 M CA -1.924 53.395 55.300 0.033 0.000 0.948 217 M CB 2.362 34.964 32.600 0.003 0.000 1.599 217 M HN 0.183 nan 8.290 nan 0.000 0.450 218 P HA 0.434 nan 4.420 nan 0.000 0.276 218 P C -0.709 176.592 177.300 0.001 0.000 1.252 218 P CA -0.234 62.843 63.100 -0.038 0.000 0.802 218 P CB 1.262 32.930 31.700 -0.053 0.000 1.035 219 T N -0.120 114.430 114.554 -0.006 0.000 2.942 219 T HA 0.480 4.830 4.350 -0.000 0.000 0.327 219 T C -2.965 171.737 174.700 0.003 0.000 1.360 219 T CA -1.554 60.561 62.100 0.025 0.000 1.055 219 T CB 0.803 69.719 68.868 0.081 0.000 1.261 219 T HN 0.140 nan 8.240 nan 0.000 0.485 220 P HA 0.383 nan 4.420 nan 0.000 0.268 220 P C 0.854 178.161 177.300 0.012 0.000 1.204 220 P CA 0.950 64.052 63.100 0.004 0.000 0.768 220 P CB 0.396 32.103 31.700 0.012 0.000 0.842 221 G N 1.182 109.977 108.800 -0.008 0.000 2.176 221 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 221 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 221 G C -0.392 174.484 174.900 -0.040 0.000 0.979 221 G CA -0.077 45.023 45.100 0.002 0.000 0.641 221 G HN 0.605 nan 8.290 nan 0.000 0.530 222 L N 2.590 123.748 121.223 -0.109 0.000 2.305 222 L HA 0.829 5.169 4.340 -0.000 0.000 0.284 222 L C 0.449 177.153 176.870 -0.277 0.000 1.013 222 L CA 0.160 54.822 54.840 -0.297 0.000 0.819 222 L CB 1.485 43.364 42.059 -0.299 0.000 1.227 222 L HN 0.555 nan 8.230 nan 0.000 0.417 223 T N 2.697 117.062 114.554 -0.315 0.000 2.916 223 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 223 T C -0.439 174.071 174.700 -0.317 0.000 1.064 223 T CA -0.907 61.031 62.100 -0.269 0.000 1.011 223 T CB 1.252 70.017 68.868 -0.173 0.000 1.152 223 T HN 0.483 nan 8.240 nan 0.000 0.510 224 L N 1.551 122.570 121.223 -0.339 0.000 2.307 224 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 224 L C 1.208 178.004 176.870 -0.123 0.000 1.023 224 L CA -1.119 53.489 54.840 -0.387 0.000 0.810 224 L CB 1.410 42.915 42.059 -0.925 0.000 1.231 224 L HN 1.045 nan 8.230 nan 0.000 0.423 225 G N 1.570 110.354 108.800 -0.026 0.000 2.636 225 G HA2 0.101 4.060 3.960 -0.000 0.000 0.246 225 G HA3 0.101 4.060 3.960 -0.000 0.000 0.246 225 G C -0.306 174.788 174.900 0.322 0.000 1.216 225 G CA -0.473 44.681 45.100 0.091 0.000 0.854 225 G HN 0.656 nan 8.290 nan 0.000 0.572 226 K N 0.354 120.882 120.400 0.213 0.000 2.485 226 K HA 0.036 4.356 4.320 -0.000 0.000 0.277 226 K C 0.425 177.098 176.600 0.123 0.000 0.990 226 K CA 0.111 56.494 56.287 0.160 0.000 0.994 226 K CB 0.285 32.812 32.500 0.045 0.000 0.906 226 K HN 0.363 nan 8.250 nan 0.000 0.488 227 K N 3.221 123.591 120.400 -0.051 0.000 2.489 227 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 227 K C -0.123 176.484 176.600 0.011 0.000 1.000 227 K CA 0.139 56.388 56.287 -0.063 0.000 1.012 227 K CB 0.417 32.757 32.500 -0.267 0.000 0.903 227 K HN 0.507 nan 8.250 nan 0.000 0.485 228 E N 2.065 122.315 120.200 0.082 0.000 2.354 228 E HA -0.031 4.319 4.350 -0.000 0.000 0.269 228 E C -0.591 176.084 176.600 0.125 0.000 1.036 228 E CA -0.088 56.379 56.400 0.112 0.000 0.876 228 E CB 0.839 30.663 29.700 0.206 0.000 1.009 228 E HN 0.404 nan 8.360 nan 0.000 0.416 229 D N 2.490 122.961 120.400 0.118 0.000 2.428 229 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 229 D C -0.757 175.633 176.300 0.149 0.000 1.123 229 D CA -0.311 53.778 54.000 0.148 0.000 0.869 229 D CB 0.175 41.025 40.800 0.084 0.000 1.032 229 D HN 0.071 nan 8.370 nan 0.000 0.506 230 K N 2.822 123.308 120.400 0.143 0.000 2.098 230 K HA 0.193 4.513 4.320 -0.000 0.000 0.258 230 K C 0.925 177.533 176.600 0.014 0.000 0.973 230 K CA -0.945 55.385 56.287 0.072 0.000 0.898 230 K CB 2.112 34.642 32.500 0.050 0.000 1.057 230 K HN 0.239 nan 8.250 nan 0.000 0.447 231 L N 1.006 122.220 121.223 -0.015 0.000 2.042 231 L HA -0.077 4.262 4.340 -0.000 0.000 0.210 231 L C 0.686 177.509 176.870 -0.078 0.000 1.076 231 L CA 2.092 56.905 54.840 -0.046 0.000 0.749 231 L CB -0.309 41.708 42.059 -0.070 0.000 0.893 231 L HN 0.839 nan 8.230 nan 0.000 0.432 232 G N -2.599 106.146 108.800 -0.092 0.000 2.782 232 G HA2 0.382 4.341 3.960 -0.000 0.000 0.304 232 G HA3 0.382 4.341 3.960 -0.000 0.000 0.304 232 G C -0.084 174.764 174.900 -0.087 0.000 1.315 232 G CA -0.309 44.731 45.100 -0.101 0.000 0.791 232 G HN 0.721 nan 8.290 nan 0.000 0.519 233 I N -1.936 118.597 120.570 -0.063 0.000 3.906 233 I HA -0.290 3.880 4.170 -0.000 0.000 0.126 233 I C 1.071 177.181 176.117 -0.011 0.000 1.081 233 I CA 0.893 62.184 61.300 -0.015 0.000 2.733 233 I CB -0.959 37.061 38.000 0.034 0.000 1.518 233 I HN 0.518 nan 8.210 nan 0.000 0.341 234 R N 1.795 122.241 120.500 -0.090 0.000 2.236 234 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 234 R C 2.317 178.594 176.300 -0.038 0.000 1.036 234 R CA 1.025 57.027 56.100 -0.163 0.000 1.001 234 R CB -0.191 29.794 30.300 -0.523 0.000 0.896 234 R HN 0.757 nan 8.270 nan 0.000 0.464 235 G N 0.879 109.680 108.800 0.003 0.000 2.471 235 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.219 235 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.219 235 G C 0.527 175.538 174.900 0.185 0.000 1.125 235 G CA 0.461 45.607 45.100 0.077 0.000 0.775 235 G HN 0.364 nan 8.290 nan 0.000 0.548 236 S N 0.221 116.027 115.700 0.177 0.000 2.525 236 S HA 0.543 5.013 4.470 -0.000 0.000 0.278 236 S C 0.202 174.939 174.600 0.229 0.000 1.234 236 S CA -0.010 58.342 58.200 0.254 0.000 1.058 236 S CB 1.705 65.043 63.200 0.229 0.000 0.983 236 S HN 0.474 nan 8.310 nan 0.000 0.495 237 S N 2.557 118.405 115.700 0.247 0.000 2.565 237 S HA 0.605 5.074 4.470 -0.000 0.000 0.274 237 S C -0.334 174.417 174.600 0.251 0.000 1.309 237 S CA -0.553 57.776 58.200 0.214 0.000 1.043 237 S CB 0.532 63.864 63.200 0.219 0.000 0.939 237 S HN 0.819 nan 8.310 nan 0.000 0.504 238 T N 1.937 116.643 114.554 0.252 0.000 2.928 238 T HA 0.791 5.140 4.350 -0.000 0.000 0.296 238 T C -0.582 174.274 174.700 0.259 0.000 1.000 238 T CA -0.441 61.828 62.100 0.282 0.000 0.989 238 T CB 1.332 70.393 68.868 0.321 0.000 1.005 238 T HN 1.242 nan 8.240 nan 0.000 0.442 239 A N 3.106 126.068 122.820 0.237 0.000 2.612 239 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 239 A C -1.117 176.500 177.584 0.056 0.000 1.075 239 A CA -1.054 51.095 52.037 0.186 0.000 0.680 239 A CB 1.023 20.275 19.000 0.420 0.000 1.279 239 A HN 0.599 nan 8.150 nan 0.000 0.411 240 N N -0.224 118.462 118.700 -0.023 0.000 2.479 240 N HA 0.436 5.176 4.740 -0.000 0.000 0.257 240 N C -1.030 174.424 175.510 -0.094 0.000 1.232 240 N CA 0.100 53.105 53.050 -0.075 0.000 0.920 240 N CB 0.385 38.811 38.487 -0.101 0.000 1.105 240 N HN 0.441 nan 8.380 nan 0.000 0.444 241 L N 2.694 123.854 121.223 -0.105 0.000 2.280 241 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 241 L C -0.382 176.303 176.870 -0.309 0.000 1.023 241 L CA -0.171 54.521 54.840 -0.247 0.000 0.819 241 L CB 0.729 42.678 42.059 -0.183 0.000 1.212 241 L HN 0.430 nan 8.230 nan 0.000 0.420 242 I N 4.232 124.561 120.570 -0.402 0.000 2.328 242 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 242 I C -0.755 175.126 176.117 -0.394 0.000 1.012 242 I CA -0.209 60.932 61.300 -0.265 0.000 1.195 242 I CB 0.575 38.482 38.000 -0.155 0.000 1.350 242 I HN 0.288 nan 8.210 nan 0.000 0.464 243 F N 4.816 124.737 119.950 -0.049 0.000 2.404 243 F HA 0.443 4.970 4.527 -0.000 0.000 0.354 243 F C 0.465 176.240 175.800 -0.042 0.000 1.122 243 F CA -0.523 57.446 58.000 -0.051 0.000 1.080 243 F CB 1.133 40.095 39.000 -0.062 0.000 1.131 243 F HN 0.427 nan 8.300 nan 0.000 0.471 244 E N 3.624 123.887 120.200 0.105 0.000 2.255 244 E HA 0.153 4.503 4.350 -0.000 0.000 0.256 244 E C -1.033 175.599 176.600 0.052 0.000 0.887 244 E CA -0.549 55.887 56.400 0.060 0.000 0.782 244 E CB 0.692 30.404 29.700 0.019 0.000 1.214 244 E HN 0.599 nan 8.360 nan 0.000 0.417 245 D N 2.488 122.916 120.400 0.047 0.000 2.692 245 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 245 D C -0.585 175.742 176.300 0.046 0.000 1.172 245 D CA 0.714 54.734 54.000 0.034 0.000 0.636 245 D CB -1.311 39.500 40.800 0.019 0.000 1.028 245 D HN 0.288 nan 8.370 nan 0.000 0.419 246 C N 1.487 120.835 119.300 0.080 0.000 2.464 246 C HA 0.331 4.791 4.460 -0.000 0.000 0.370 246 C C 0.812 175.837 174.990 0.058 0.000 1.267 246 C CA -0.636 58.447 59.018 0.108 0.000 1.781 246 C CB -0.465 27.442 27.740 0.279 0.000 2.431 246 C HN 0.166 nan 8.230 nan 0.000 0.556 247 R N 6.382 126.913 120.500 0.053 0.000 2.312 247 R HA 0.730 5.070 4.340 -0.000 0.000 0.311 247 R C -0.242 176.097 176.300 0.066 0.000 1.004 247 R CA -0.239 55.887 56.100 0.042 0.000 0.902 247 R CB 1.026 31.344 30.300 0.030 0.000 1.073 247 R HN 0.865 nan 8.270 nan 0.000 0.457 248 I N -0.959 119.659 120.570 0.079 0.000 2.828 248 I HA 0.616 4.786 4.170 -0.000 0.000 0.302 248 I C -2.674 173.535 176.117 0.153 0.000 1.101 248 I CA -3.391 57.983 61.300 0.124 0.000 1.031 248 I CB 2.535 40.603 38.000 0.115 0.000 1.231 248 I HN 0.323 nan 8.210 nan 0.000 0.427 249 P HA 0.093 nan 4.420 nan 0.000 0.269 249 P C 0.014 177.440 177.300 0.211 0.000 1.215 249 P CA -0.244 62.939 63.100 0.139 0.000 0.780 249 P CB 0.750 32.537 31.700 0.145 0.000 0.898 250 K N 1.188 121.625 120.400 0.062 0.000 2.147 250 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 250 K C 0.988 177.764 176.600 0.294 0.000 1.049 250 K CA 1.518 57.816 56.287 0.018 0.000 0.936 250 K CB -0.515 31.847 32.500 -0.229 0.000 0.722 250 K HN 0.425 nan 8.250 nan 0.000 0.446 251 D N 0.329 120.840 120.400 0.185 0.000 2.384 251 D HA -0.056 4.584 4.640 -0.000 0.000 0.222 251 D C 1.385 177.781 176.300 0.160 0.000 0.976 251 D CA 0.589 54.688 54.000 0.165 0.000 0.915 251 D CB 0.042 40.921 40.800 0.132 0.000 0.896 251 D HN -0.002 nan 8.370 nan 0.000 0.523 252 S N -0.044 115.790 115.700 0.224 0.000 2.453 252 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 252 S C 1.117 175.702 174.600 -0.025 0.000 1.005 252 S CA -0.228 58.032 58.200 0.099 0.000 0.949 252 S CB 0.268 63.574 63.200 0.176 0.000 0.774 252 S HN 0.345 nan 8.310 nan 0.000 0.510 253 I N 2.420 123.019 120.570 0.049 0.000 2.683 253 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 253 I C -0.451 175.473 176.117 -0.323 0.000 1.175 253 I CA -0.223 60.880 61.300 -0.328 0.000 1.429 253 I CB 0.526 38.362 38.000 -0.274 0.000 1.371 253 I HN 0.067 nan 8.210 nan 0.000 0.569 254 L N 8.949 129.881 121.223 -0.485 0.000 2.272 254 L HA 0.654 4.994 4.340 -0.000 0.000 0.289 254 L C 0.419 177.096 176.870 -0.321 0.000 1.032 254 L CA 0.965 55.595 54.840 -0.351 0.000 0.810 254 L CB 0.598 42.423 42.059 -0.391 0.000 1.205 254 L HN 0.921 nan 8.230 nan 0.000 0.422 255 G N 4.235 112.935 108.800 -0.167 0.000 2.552 255 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.265 255 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.265 255 G C -0.358 174.458 174.900 -0.139 0.000 1.234 255 G CA -0.094 44.930 45.100 -0.128 0.000 0.944 255 G HN 0.687 nan 8.290 nan 0.000 0.568 256 E N 1.206 121.328 120.200 -0.132 0.000 2.222 256 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 256 E C -2.385 174.132 176.600 -0.139 0.000 0.963 256 E CA -1.705 54.641 56.400 -0.090 0.000 0.837 256 E CB 1.197 30.873 29.700 -0.040 0.000 1.183 256 E HN 0.244 nan 8.360 nan 0.000 0.403 257 P HA 0.017 nan 4.420 nan 0.000 0.264 257 P C 0.698 177.951 177.300 -0.078 0.000 1.183 257 P CA 1.099 64.145 63.100 -0.091 0.000 0.763 257 P CB 0.320 32.051 31.700 0.050 0.000 0.807 258 G N 2.645 111.385 108.800 -0.100 0.000 2.217 258 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.246 258 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.246 258 G C 0.930 175.791 174.900 -0.064 0.000 0.990 258 G CA 0.283 45.348 45.100 -0.059 0.000 0.627 258 G HN 0.485 nan 8.290 nan 0.000 0.522 259 M N 1.258 120.788 119.600 -0.117 0.000 2.619 259 M HA 0.162 4.642 4.480 -0.000 0.000 0.251 259 M C 2.530 178.742 176.300 -0.148 0.000 1.106 259 M CA 1.191 56.408 55.300 -0.139 0.000 1.086 259 M CB -0.118 32.359 32.600 -0.205 0.000 1.465 259 M HN 0.337 nan 8.290 nan 0.000 0.506 260 G N 0.250 108.987 108.800 -0.104 0.000 2.442 260 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 260 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 260 G C 1.259 176.215 174.900 0.094 0.000 1.141 260 G CA 0.520 45.632 45.100 0.020 0.000 0.763 260 G HN 0.408 nan 8.290 nan 0.000 0.554 261 F N 1.433 121.343 119.950 -0.067 0.000 2.113 261 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 261 F C 2.710 178.447 175.800 -0.105 0.000 1.103 261 F CA 1.676 59.616 58.000 -0.099 0.000 1.248 261 F CB -0.070 38.884 39.000 -0.077 0.000 0.999 261 F HN 0.032 nan 8.300 nan 0.000 0.475 262 K N 0.206 120.591 120.400 -0.025 0.000 2.097 262 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 262 K C 2.083 178.569 176.600 -0.189 0.000 1.049 262 K CA 1.861 58.088 56.287 -0.100 0.000 0.933 262 K CB -0.333 32.151 32.500 -0.027 0.000 0.717 262 K HN 0.350 nan 8.250 nan 0.000 0.442 263 I N 0.834 121.232 120.570 -0.288 0.000 2.226 263 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 263 I C 2.486 178.573 176.117 -0.049 0.000 1.100 263 I CA 1.077 62.153 61.300 -0.373 0.000 1.374 263 I CB -0.322 37.377 38.000 -0.501 0.000 1.057 263 I HN 0.159 nan 8.210 nan 0.000 0.413 264 A N 0.548 123.267 122.820 -0.169 0.000 1.873 264 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 264 A C 2.313 179.742 177.584 -0.258 0.000 1.186 264 A CA 1.331 53.151 52.037 -0.361 0.000 0.616 264 A CB -0.390 18.017 19.000 -0.988 0.000 0.823 264 A HN 0.242 nan 8.150 nan 0.000 0.442 265 M N -0.291 119.070 119.600 -0.399 0.000 2.117 265 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 265 M C 2.168 178.373 176.300 -0.159 0.000 1.065 265 M CA 1.445 56.549 55.300 -0.326 0.000 1.114 265 M CB -1.545 30.814 32.600 -0.402 0.000 1.361 265 M HN 0.528 nan 8.290 nan 0.000 0.408 266 Q N -1.099 118.653 119.800 -0.081 0.000 2.230 266 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 266 Q C 1.908 177.928 176.000 0.033 0.000 0.963 266 Q CA 1.495 57.294 55.803 -0.007 0.000 0.866 266 Q CB -0.114 28.708 28.738 0.141 0.000 0.931 266 Q HN 0.504 nan 8.270 nan 0.000 0.452 267 T N 1.172 115.759 114.554 0.056 0.000 2.812 267 T HA -0.031 4.319 4.350 -0.000 0.000 0.264 267 T C 1.819 176.474 174.700 -0.076 0.000 1.042 267 T CA 0.641 62.763 62.100 0.037 0.000 1.140 267 T CB -0.097 68.846 68.868 0.125 0.000 0.870 267 T HN 0.166 nan 8.240 nan 0.000 0.445 268 L N 1.132 122.288 121.223 -0.112 0.000 2.191 268 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 268 L C 2.349 179.191 176.870 -0.048 0.000 1.103 268 L CA 0.949 55.716 54.840 -0.121 0.000 0.769 268 L CB -0.565 41.427 42.059 -0.112 0.000 0.908 268 L HN 0.191 nan 8.230 nan 0.000 0.438 269 D N -0.125 120.252 120.400 -0.038 0.000 2.097 269 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 269 D C 2.328 178.764 176.300 0.228 0.000 0.989 269 D CA 1.391 55.392 54.000 0.003 0.000 0.827 269 D CB -0.105 40.556 40.800 -0.230 0.000 0.966 269 D HN 0.330 nan 8.370 nan 0.000 0.456 270 M N 0.371 120.102 119.600 0.219 0.000 2.086 270 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 270 M C 2.419 178.890 176.300 0.285 0.000 1.067 270 M CA 1.723 57.174 55.300 0.251 0.000 1.116 270 M CB -0.633 32.037 32.600 0.116 0.000 1.348 270 M HN 0.019 nan 8.290 nan 0.000 0.407 271 G N 0.144 109.012 108.800 0.114 0.000 2.432 271 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.219 271 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.219 271 G C 1.627 176.562 174.900 0.058 0.000 1.135 271 G CA 0.620 45.748 45.100 0.047 0.000 0.767 271 G HN 0.395 nan 8.290 nan 0.000 0.550 272 R N -0.272 120.269 120.500 0.067 0.000 2.120 272 R HA 0.059 4.399 4.340 -0.000 0.000 0.234 272 R C 2.478 178.838 176.300 0.100 0.000 1.123 272 R CA 0.876 57.014 56.100 0.064 0.000 0.975 272 R CB -0.300 30.035 30.300 0.060 0.000 0.866 272 R HN 0.409 nan 8.270 nan 0.000 0.446 273 I N -0.383 120.294 120.570 0.178 0.000 2.252 273 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 273 I C 2.517 178.671 176.117 0.060 0.000 1.102 273 I CA 1.403 62.808 61.300 0.174 0.000 1.385 273 I CB -0.572 37.611 38.000 0.304 0.000 1.064 273 I HN 0.289 nan 8.210 nan 0.000 0.414 274 G N 1.394 110.243 108.800 0.082 0.000 2.418 274 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 274 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 274 G C 1.573 176.424 174.900 -0.082 0.000 1.158 274 G CA 0.502 45.540 45.100 -0.103 0.000 0.771 274 G HN 0.182 nan 8.290 nan 0.000 0.545 275 I N 1.836 122.393 120.570 -0.021 0.000 2.353 275 I HA -0.027 4.143 4.170 -0.000 0.000 0.248 275 I C 3.248 179.380 176.117 0.026 0.000 1.119 275 I CA 0.841 62.143 61.300 0.003 0.000 1.417 275 I CB -1.351 36.647 38.000 -0.004 0.000 1.078 275 I HN 0.248 nan 8.210 nan 0.000 0.421 276 A N 0.787 123.620 122.820 0.022 0.000 1.903 276 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 276 A C 2.578 180.163 177.584 0.000 0.000 1.191 276 A CA 2.578 54.627 52.037 0.022 0.000 0.638 276 A CB -0.829 18.194 19.000 0.038 0.000 0.823 276 A HN 0.460 nan 8.150 nan 0.000 0.451 277 S N -1.018 114.662 115.700 -0.034 0.000 2.395 277 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 277 S C 2.052 176.622 174.600 -0.051 0.000 1.027 277 S CA 0.971 59.140 58.200 -0.051 0.000 0.965 277 S CB -0.277 62.837 63.200 -0.145 0.000 0.812 277 S HN 0.689 nan 8.310 nan 0.000 0.482 278 Q N 1.471 121.241 119.800 -0.050 0.000 2.045 278 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 278 Q C 2.313 178.314 176.000 0.002 0.000 0.991 278 Q CA 1.754 57.548 55.803 -0.014 0.000 0.851 278 Q CB -0.417 28.339 28.738 0.030 0.000 0.911 278 Q HN 0.553 nan 8.270 nan 0.000 0.418 279 A N 0.811 123.641 122.820 0.017 0.000 1.940 279 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 279 A C 2.104 179.682 177.584 -0.009 0.000 1.176 279 A CA 1.465 53.509 52.037 0.012 0.000 0.631 279 A CB -0.777 18.236 19.000 0.022 0.000 0.814 279 A HN 0.471 nan 8.150 nan 0.000 0.446 280 L N -0.900 120.315 121.223 -0.015 0.000 2.083 280 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 280 L C 2.787 179.642 176.870 -0.026 0.000 1.083 280 L CA 1.048 55.873 54.840 -0.025 0.000 0.752 280 L CB -0.787 41.257 42.059 -0.026 0.000 0.899 280 L HN 0.492 nan 8.230 nan 0.000 0.433 281 G N 0.228 109.013 108.800 -0.024 0.000 2.394 281 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 281 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 281 G C 1.602 176.461 174.900 -0.067 0.000 1.165 281 G CA 0.437 45.519 45.100 -0.030 0.000 0.784 281 G HN 0.256 nan 8.290 nan 0.000 0.535 282 I N 1.384 121.912 120.570 -0.069 0.000 2.179 282 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 282 I C 3.289 179.329 176.117 -0.128 0.000 1.088 282 I CA 0.964 62.197 61.300 -0.111 0.000 1.357 282 I CB -0.209 37.766 38.000 -0.040 0.000 1.051 282 I HN 0.233 nan 8.210 nan 0.000 0.409 283 A N 0.189 122.973 122.820 -0.060 0.000 1.902 283 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 283 A C 2.247 179.803 177.584 -0.048 0.000 1.181 283 A CA 2.016 54.031 52.037 -0.038 0.000 0.623 283 A CB -0.643 18.346 19.000 -0.019 0.000 0.818 283 A HN 0.416 nan 8.150 nan 0.000 0.443 284 Q N -0.816 118.955 119.800 -0.048 0.000 2.084 284 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 284 Q C 2.119 178.102 176.000 -0.028 0.000 0.978 284 Q CA 2.477 58.264 55.803 -0.026 0.000 0.844 284 Q CB -0.809 27.925 28.738 -0.006 0.000 0.898 284 Q HN 0.536 nan 8.270 nan 0.000 0.426 285 T N -0.970 113.532 114.554 -0.087 0.000 2.857 285 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 285 T C 1.569 176.191 174.700 -0.131 0.000 1.048 285 T CA 1.188 63.233 62.100 -0.092 0.000 1.139 285 T CB -0.371 68.387 68.868 -0.184 0.000 0.874 285 T HN 0.423 nan 8.240 nan 0.000 0.455 286 A N 1.194 123.880 122.820 -0.223 0.000 1.902 286 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 286 A C 2.192 179.800 177.584 0.041 0.000 1.181 286 A CA 1.556 53.578 52.037 -0.025 0.000 0.623 286 A CB -0.850 18.154 19.000 0.006 0.000 0.818 286 A HN 0.518 nan 8.150 nan 0.000 0.443 287 L N 0.147 121.381 121.223 0.018 0.000 2.056 287 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 287 L C 1.609 178.507 176.870 0.047 0.000 1.078 287 L CA 2.478 57.338 54.840 0.033 0.000 0.749 287 L CB -0.697 41.373 42.059 0.018 0.000 0.901 287 L HN 0.331 nan 8.230 nan 0.000 0.433 288 D N -0.958 119.469 120.400 0.046 0.000 2.123 288 D HA -0.256 4.384 4.640 -0.000 0.000 0.196 288 D C 2.387 178.737 176.300 0.085 0.000 0.992 288 D CA 1.567 55.602 54.000 0.059 0.000 0.833 288 D CB -0.783 40.056 40.800 0.065 0.000 0.954 288 D HN 0.561 nan 8.370 nan 0.000 0.455 289 C N 1.041 120.407 119.300 0.109 0.000 2.436 289 C HA 0.012 4.472 4.460 -0.000 0.000 0.277 289 C C 2.913 177.984 174.990 0.134 0.000 1.241 289 C CA 1.434 60.534 59.018 0.137 0.000 1.721 289 C CB -1.055 26.792 27.740 0.177 0.000 2.043 289 C HN 0.337 nan 8.230 nan 0.000 0.472 290 A N 0.013 122.898 122.820 0.108 0.000 1.883 290 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 290 A C 2.364 180.033 177.584 0.141 0.000 1.186 290 A CA 2.415 54.521 52.037 0.115 0.000 0.624 290 A CB -1.002 18.046 19.000 0.079 0.000 0.822 290 A HN 0.493 nan 8.150 nan 0.000 0.444 291 V N 0.676 120.651 119.914 0.102 0.000 2.261 291 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 291 V C 2.448 178.591 176.094 0.082 0.000 1.047 291 V CA 2.434 64.783 62.300 0.081 0.000 1.015 291 V CB -1.082 30.773 31.823 0.055 0.000 0.642 291 V HN 0.770 nan 8.190 nan 0.000 0.446 292 N N -0.828 117.925 118.700 0.088 0.000 2.166 292 N HA -0.228 4.512 4.740 -0.000 0.000 0.186 292 N C 1.785 177.342 175.510 0.079 0.000 1.019 292 N CA 1.605 54.696 53.050 0.069 0.000 0.856 292 N CB -0.327 38.200 38.487 0.067 0.000 0.993 292 N HN 0.579 nan 8.380 nan 0.000 0.426 293 Y N 0.329 120.643 120.300 0.023 0.000 2.200 293 Y HA 0.056 4.606 4.550 -0.000 0.000 0.290 293 Y C 2.209 178.121 175.900 0.020 0.000 1.137 293 Y CA 1.579 59.691 58.100 0.021 0.000 1.163 293 Y CB -0.528 37.947 38.460 0.025 0.000 0.988 293 Y HN 0.162 nan 8.280 nan 0.000 0.518 294 A N -0.031 122.865 122.820 0.125 0.000 1.969 294 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 294 A C 2.025 179.599 177.584 -0.017 0.000 1.169 294 A CA 1.547 53.622 52.037 0.065 0.000 0.635 294 A CB -0.462 18.601 19.000 0.106 0.000 0.810 294 A HN 0.491 nan 8.150 nan 0.000 0.445 295 E N 0.213 120.403 120.200 -0.016 0.000 2.268 295 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 295 E C 0.820 177.380 176.600 -0.067 0.000 0.995 295 E CA 0.772 57.156 56.400 -0.027 0.000 0.836 295 E CB -0.143 29.551 29.700 -0.010 0.000 0.763 295 E HN 0.633 nan 8.360 nan 0.000 0.491 296 N N 0.471 119.092 118.700 -0.132 0.000 2.227 296 N HA -0.010 4.730 4.740 -0.000 0.000 0.196 296 N C 0.454 175.822 175.510 -0.237 0.000 1.142 296 N CA -0.057 52.897 53.050 -0.161 0.000 0.887 296 N CB 0.758 39.156 38.487 -0.149 0.000 1.022 296 N HN -0.079 nan 8.380 nan 0.000 0.500 297 R N 1.623 121.920 120.500 -0.339 0.000 2.265 297 R HA 0.242 4.582 4.340 -0.000 0.000 0.314 297 R C -0.254 175.962 176.300 -0.141 0.000 1.053 297 R CA 0.010 55.910 56.100 -0.334 0.000 0.931 297 R CB 0.261 30.252 30.300 -0.514 0.000 1.024 297 R HN -0.166 nan 8.270 nan 0.000 0.457 298 M N 3.106 122.647 119.600 -0.099 0.000 2.277 298 M HA 0.577 5.056 4.480 -0.000 0.000 0.350 298 M C -0.493 175.785 176.300 -0.037 0.000 1.180 298 M CA -0.671 54.599 55.300 -0.050 0.000 1.103 298 M CB 1.462 34.032 32.600 -0.050 0.000 1.577 298 M HN 0.768 nan 8.290 nan 0.000 0.459 299 A N 2.201 125.024 122.820 0.006 0.000 2.517 299 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 299 A C -0.719 176.937 177.584 0.121 0.000 1.050 299 A CA -0.641 51.396 52.037 -0.001 0.000 0.694 299 A CB 0.617 19.684 19.000 0.112 0.000 1.277 299 A HN 0.793 nan 8.150 nan 0.000 0.400 300 F N 0.843 120.788 119.950 -0.010 0.000 3.079 300 F HA -0.200 4.327 4.527 -0.000 0.000 0.274 300 F C 1.654 177.447 175.800 -0.012 0.000 0.940 300 F CA 1.944 59.938 58.000 -0.010 0.000 0.932 300 F CB -1.231 37.763 39.000 -0.011 0.000 0.891 300 F HN 2.151 nan 8.300 nan 0.000 0.722 301 G N -1.677 107.167 108.800 0.073 0.000 2.175 301 G HA2 0.226 4.186 3.960 -0.000 0.000 0.244 301 G HA3 0.226 4.186 3.960 -0.000 0.000 0.244 301 G C 0.047 174.970 174.900 0.038 0.000 0.982 301 G CA 0.035 45.163 45.100 0.047 0.000 0.641 301 G HN 1.804 nan 8.290 nan 0.000 0.527 302 A N -1.001 121.846 122.820 0.045 0.000 2.601 302 A HA 0.865 5.184 4.320 -0.000 0.000 0.291 302 A C -3.080 174.519 177.584 0.024 0.000 1.075 302 A CA -0.813 51.242 52.037 0.031 0.000 0.671 302 A CB 1.004 20.027 19.000 0.038 0.000 1.277 302 A HN 0.104 nan 8.150 nan 0.000 0.417 303 P HA 0.195 nan 4.420 nan 0.000 0.268 303 P C 0.919 178.232 177.300 0.022 0.000 1.208 303 P CA -0.134 62.964 63.100 -0.003 0.000 0.777 303 P CB 0.384 32.077 31.700 -0.010 0.000 0.875 304 L N 1.117 122.353 121.223 0.022 0.000 2.127 304 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 304 L C 2.199 179.098 176.870 0.049 0.000 1.089 304 L CA 2.216 57.087 54.840 0.052 0.000 0.757 304 L CB -1.413 40.688 42.059 0.070 0.000 0.899 304 L HN 0.503 nan 8.230 nan 0.000 0.434 305 T N -3.485 111.091 114.554 0.037 0.000 2.977 305 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 305 T C 1.712 176.434 174.700 0.037 0.000 1.105 305 T CA 0.551 62.675 62.100 0.041 0.000 1.116 305 T CB -0.169 68.719 68.868 0.033 0.000 0.878 305 T HN 0.179 nan 8.240 nan 0.000 0.509 306 K N 0.928 121.346 120.400 0.029 0.000 2.365 306 K HA 0.217 4.537 4.320 -0.000 0.000 0.199 306 K C 0.784 177.394 176.600 0.016 0.000 1.045 306 K CA 0.137 56.438 56.287 0.024 0.000 0.962 306 K CB -0.398 32.115 32.500 0.021 0.000 0.759 306 K HN 0.475 nan 8.250 nan 0.000 0.469 307 L N 1.883 123.117 121.223 0.018 0.000 2.360 307 L HA 0.077 4.416 4.340 -0.000 0.000 0.276 307 L C 1.895 178.757 176.870 -0.014 0.000 1.121 307 L CA -0.119 54.717 54.840 -0.007 0.000 0.845 307 L CB 0.621 42.680 42.059 0.001 0.000 1.143 307 L HN 0.082 nan 8.230 nan 0.000 0.452 308 Q N 1.911 121.671 119.800 -0.066 0.000 2.096 308 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 308 Q C 2.019 177.920 176.000 -0.164 0.000 0.982 308 Q CA 2.052 57.782 55.803 -0.122 0.000 0.850 308 Q CB -0.045 28.538 28.738 -0.259 0.000 0.901 308 Q HN 0.855 nan 8.270 nan 0.000 0.422 309 V N -1.894 117.919 119.914 -0.169 0.000 2.626 309 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 309 V C 1.970 178.088 176.094 0.040 0.000 1.067 309 V CA 1.099 63.326 62.300 -0.121 0.000 1.081 309 V CB -0.515 31.246 31.823 -0.104 0.000 0.686 309 V HN 0.209 nan 8.190 nan 0.000 0.468 310 I N 0.419 121.018 120.570 0.048 0.000 2.333 310 I HA -0.136 4.034 4.170 -0.000 0.000 0.246 310 I C 2.814 179.004 176.117 0.121 0.000 1.106 310 I CA 1.524 62.873 61.300 0.083 0.000 1.411 310 I CB -1.275 36.767 38.000 0.070 0.000 1.082 310 I HN 0.411 nan 8.210 nan 0.000 0.420 311 Q N -0.034 119.850 119.800 0.141 0.000 2.112 311 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 311 Q C 2.252 178.404 176.000 0.253 0.000 0.987 311 Q CA 1.737 57.651 55.803 0.185 0.000 0.858 311 Q CB -0.179 28.683 28.738 0.207 0.000 0.905 311 Q HN 0.302 nan 8.270 nan 0.000 0.420 312 F N 0.901 120.858 119.950 0.011 0.000 2.186 312 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 312 F C 2.106 177.915 175.800 0.014 0.000 1.090 312 F CA 1.044 59.050 58.000 0.010 0.000 1.307 312 F CB -0.230 38.774 39.000 0.007 0.000 1.019 312 F HN -0.049 nan 8.300 nan 0.000 0.489 313 K N 0.122 120.651 120.400 0.215 0.000 2.009 313 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 313 K C 2.102 178.753 176.600 0.086 0.000 1.049 313 K CA 1.545 57.908 56.287 0.127 0.000 0.929 313 K CB -0.581 31.983 32.500 0.108 0.000 0.714 313 K HN 0.242 nan 8.250 nan 0.000 0.440 314 L N 0.286 121.559 121.223 0.084 0.000 2.083 314 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 314 L C 2.575 179.460 176.870 0.025 0.000 1.083 314 L CA 1.038 55.911 54.840 0.055 0.000 0.752 314 L CB -0.565 41.530 42.059 0.060 0.000 0.899 314 L HN 0.236 nan 8.230 nan 0.000 0.433 315 A N -0.002 122.823 122.820 0.009 0.000 1.877 315 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 315 A C 1.942 179.496 177.584 -0.050 0.000 1.186 315 A CA 2.018 54.028 52.037 -0.046 0.000 0.620 315 A CB -0.546 18.378 19.000 -0.128 0.000 0.822 315 A HN 0.354 nan 8.150 nan 0.000 0.443 316 D N -0.464 119.916 120.400 -0.035 0.000 2.144 316 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 316 D C 1.989 178.285 176.300 -0.007 0.000 0.984 316 D CA 1.459 55.445 54.000 -0.023 0.000 0.834 316 D CB -0.320 40.482 40.800 0.003 0.000 0.955 316 D HN 0.530 nan 8.370 nan 0.000 0.465 317 M N 0.569 120.174 119.600 0.008 0.000 2.099 317 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 317 M C 2.397 178.693 176.300 -0.007 0.000 1.067 317 M CA 1.392 56.700 55.300 0.012 0.000 1.124 317 M CB -0.203 32.414 32.600 0.028 0.000 1.353 317 M HN -0.049 nan 8.290 nan 0.000 0.410 318 A N 0.429 123.241 122.820 -0.013 0.000 1.883 318 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 318 A C 2.132 179.690 177.584 -0.042 0.000 1.186 318 A CA 1.631 53.652 52.037 -0.027 0.000 0.624 318 A CB -0.938 18.046 19.000 -0.025 0.000 0.822 318 A HN 0.428 nan 8.150 nan 0.000 0.444 319 L N -0.289 120.908 121.223 -0.044 0.000 2.017 319 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 319 L C 2.716 179.556 176.870 -0.049 0.000 1.073 319 L CA 2.230 57.040 54.840 -0.051 0.000 0.745 319 L CB -1.201 40.825 42.059 -0.054 0.000 0.894 319 L HN 0.369 nan 8.230 nan 0.000 0.432 320 A N -0.800 121.997 122.820 -0.037 0.000 1.902 320 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 320 A C 2.225 179.782 177.584 -0.044 0.000 1.181 320 A CA 1.932 53.950 52.037 -0.032 0.000 0.623 320 A CB -0.915 18.076 19.000 -0.015 0.000 0.818 320 A HN 0.475 nan 8.150 nan 0.000 0.443 321 L N -0.008 121.186 121.223 -0.048 0.000 2.044 321 L HA -0.071 4.268 4.340 -0.000 0.000 0.205 321 L C 2.119 178.926 176.870 -0.106 0.000 1.075 321 L CA 2.350 57.151 54.840 -0.065 0.000 0.747 321 L CB -0.833 41.194 42.059 -0.053 0.000 0.903 321 L HN 0.508 nan 8.230 nan 0.000 0.435 322 E N -1.143 118.991 120.200 -0.109 0.000 2.072 322 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 322 E C 2.246 178.749 176.600 -0.162 0.000 0.985 322 E CA 1.230 57.539 56.400 -0.152 0.000 0.801 322 E CB -0.162 29.465 29.700 -0.121 0.000 0.750 322 E HN 0.498 nan 8.360 nan 0.000 0.452 323 S N 0.167 115.800 115.700 -0.111 0.000 2.368 323 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 323 S C 2.042 176.583 174.600 -0.099 0.000 1.030 323 S CA 1.109 59.253 58.200 -0.094 0.000 0.999 323 S CB -0.099 63.064 63.200 -0.062 0.000 0.844 323 S HN 0.349 nan 8.310 nan 0.000 0.459 324 A N 1.354 124.117 122.820 -0.095 0.000 1.930 324 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 324 A C 2.139 179.645 177.584 -0.129 0.000 1.175 324 A CA 1.503 53.491 52.037 -0.082 0.000 0.627 324 A CB -0.598 18.367 19.000 -0.059 0.000 0.815 324 A HN 0.582 nan 8.150 nan 0.000 0.443 325 R N -0.252 120.114 120.500 -0.224 0.000 2.075 325 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 325 R C 1.918 177.904 176.300 -0.524 0.000 1.126 325 R CA 1.353 57.199 56.100 -0.424 0.000 0.963 325 R CB -0.392 29.550 30.300 -0.596 0.000 0.858 325 R HN 0.525 nan 8.270 nan 0.000 0.435 326 L N 0.642 121.643 121.223 -0.369 0.000 2.042 326 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 326 L C 2.444 179.285 176.870 -0.048 0.000 1.076 326 L CA 1.237 55.957 54.840 -0.201 0.000 0.749 326 L CB -0.505 41.475 42.059 -0.131 0.000 0.893 326 L HN 0.259 nan 8.230 nan 0.000 0.432 327 L N -0.737 120.459 121.223 -0.045 0.000 2.079 327 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 327 L C 2.577 179.484 176.870 0.061 0.000 1.081 327 L CA 1.485 56.332 54.840 0.013 0.000 0.752 327 L CB -0.778 41.284 42.059 0.003 0.000 0.896 327 L HN 0.299 nan 8.230 nan 0.000 0.433 328 T N -1.965 112.625 114.554 0.059 0.000 2.851 328 T HA -0.132 4.218 4.350 -0.000 0.000 0.262 328 T C 1.425 176.297 174.700 0.287 0.000 1.043 328 T CA 0.865 63.050 62.100 0.142 0.000 1.140 328 T CB -0.237 68.707 68.868 0.126 0.000 0.872 328 T HN 0.298 nan 8.240 nan 0.000 0.446 329 W N 2.242 123.538 121.300 -0.005 0.000 2.363 329 W HA 0.108 4.768 4.660 -0.000 0.000 0.296 329 W C 2.530 179.043 176.519 -0.010 0.000 1.212 329 W CA -0.076 57.264 57.345 -0.009 0.000 1.260 329 W CB -0.894 28.557 29.460 -0.015 0.000 1.131 329 W HN 0.207 nan 8.180 nan 0.000 0.530 330 R N 0.639 121.272 120.500 0.221 0.000 2.091 330 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 330 R C 2.207 178.560 176.300 0.088 0.000 1.136 330 R CA 2.108 58.281 56.100 0.122 0.000 0.959 330 R CB -0.600 29.753 30.300 0.090 0.000 0.856 330 R HN 0.025 nan 8.270 nan 0.000 0.437 331 A N 0.673 123.554 122.820 0.101 0.000 1.902 331 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 331 A C 2.367 179.921 177.584 -0.049 0.000 1.181 331 A CA 1.626 53.711 52.037 0.080 0.000 0.623 331 A CB -0.756 18.323 19.000 0.131 0.000 0.818 331 A HN 0.562 nan 8.150 nan 0.000 0.443 332 A N -0.604 122.224 122.820 0.012 0.000 1.898 332 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 332 A C 2.259 179.797 177.584 -0.077 0.000 1.181 332 A CA 1.733 53.765 52.037 -0.009 0.000 0.620 332 A CB -0.525 18.520 19.000 0.075 0.000 0.819 332 A HN 0.518 nan 8.150 nan 0.000 0.442 333 M N -0.651 118.923 119.600 -0.044 0.000 2.159 333 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 333 M C 2.103 178.361 176.300 -0.070 0.000 1.063 333 M CA 1.246 56.512 55.300 -0.055 0.000 1.110 333 M CB -0.491 32.094 32.600 -0.025 0.000 1.374 333 M HN 0.377 nan 8.290 nan 0.000 0.411 334 L N 0.088 121.273 121.223 -0.063 0.000 2.017 334 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 334 L C 2.571 179.358 176.870 -0.139 0.000 1.073 334 L CA 1.486 56.301 54.840 -0.042 0.000 0.745 334 L CB -0.686 41.408 42.059 0.058 0.000 0.894 334 L HN 0.294 nan 8.230 nan 0.000 0.432 335 K N 0.176 120.299 120.400 -0.462 0.000 2.032 335 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 335 K C 1.687 178.089 176.600 -0.329 0.000 1.048 335 K CA 2.003 57.841 56.287 -0.748 0.000 0.927 335 K CB -0.089 31.587 32.500 -1.373 0.000 0.712 335 K HN 0.202 nan 8.250 nan 0.000 0.441 336 D N 0.452 120.722 120.400 -0.217 0.000 2.178 336 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 336 D C 1.092 177.345 176.300 -0.077 0.000 0.980 336 D CA 0.847 54.781 54.000 -0.109 0.000 0.842 336 D CB -0.168 40.598 40.800 -0.057 0.000 0.948 336 D HN 0.310 nan 8.370 nan 0.000 0.472 337 N N 0.464 119.123 118.700 -0.069 0.000 2.322 337 N HA 0.011 4.751 4.740 -0.000 0.000 0.194 337 N C -0.136 175.361 175.510 -0.022 0.000 1.126 337 N CA 0.059 53.087 53.050 -0.037 0.000 0.845 337 N CB 0.553 39.024 38.487 -0.026 0.000 0.976 337 N HN 0.143 nan 8.380 nan 0.000 0.475 338 K N 0.225 120.609 120.400 -0.026 0.000 3.117 338 K HA -0.138 4.182 4.320 -0.000 0.000 0.269 338 K C -0.645 175.980 176.600 0.041 0.000 1.098 338 K CA 0.818 57.109 56.287 0.006 0.000 0.785 338 K CB -0.520 31.973 32.500 -0.011 0.000 1.242 338 K HN 0.069 nan 8.250 nan 0.000 0.491 339 K N 0.011 120.452 120.400 0.069 0.000 2.166 339 K HA 0.432 4.751 4.320 -0.000 0.000 0.245 339 K C -2.553 174.156 176.600 0.181 0.000 0.967 339 K CA -2.403 53.938 56.287 0.089 0.000 0.863 339 K CB 0.797 33.335 32.500 0.063 0.000 1.107 339 K HN -0.215 nan 8.250 nan 0.000 0.436 340 P HA 0.040 nan 4.420 nan 0.000 0.266 340 P C -0.234 177.148 177.300 0.137 0.000 1.195 340 P CA 0.142 63.278 63.100 0.060 0.000 0.768 340 P CB 0.031 31.739 31.700 0.013 0.000 0.838 341 F N -0.028 119.888 119.950 -0.057 0.000 2.875 341 F HA 0.419 4.946 4.527 -0.000 0.000 0.334 341 F C 0.754 176.493 175.800 -0.102 0.000 1.228 341 F CA -0.355 57.606 58.000 -0.064 0.000 1.094 341 F CB -1.048 37.924 39.000 -0.047 0.000 1.239 341 F HN 0.009 nan 8.300 nan 0.000 0.509 342 I N 0.873 121.179 120.570 -0.439 0.000 2.202 342 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 342 I C 2.685 178.579 176.117 -0.370 0.000 1.091 342 I CA 1.569 62.580 61.300 -0.482 0.000 1.368 342 I CB -0.273 37.344 38.000 -0.638 0.000 1.058 342 I HN 0.270 nan 8.210 nan 0.000 0.410 343 K N 1.149 121.311 120.400 -0.396 0.000 2.057 343 K HA -0.206 4.113 4.320 -0.000 0.000 0.206 343 K C 1.964 178.527 176.600 -0.062 0.000 1.050 343 K CA 1.669 57.826 56.287 -0.216 0.000 0.935 343 K CB 0.099 32.537 32.500 -0.102 0.000 0.715 343 K HN 0.201 nan 8.250 nan 0.000 0.439 344 E N 0.395 120.590 120.200 -0.008 0.000 2.072 344 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 344 E C 1.817 178.468 176.600 0.086 0.000 0.985 344 E CA 1.196 57.630 56.400 0.058 0.000 0.801 344 E CB -0.200 29.558 29.700 0.097 0.000 0.750 344 E HN 0.403 nan 8.360 nan 0.000 0.452 345 A N 1.249 124.147 122.820 0.130 0.000 1.883 345 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 345 A C 2.396 180.021 177.584 0.069 0.000 1.186 345 A CA 2.008 54.133 52.037 0.148 0.000 0.624 345 A CB -0.985 18.154 19.000 0.233 0.000 0.822 345 A HN 0.296 nan 8.150 nan 0.000 0.444 346 A N -0.630 122.202 122.820 0.019 0.000 1.902 346 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 346 A C 2.289 179.885 177.584 0.021 0.000 1.181 346 A CA 1.896 53.938 52.037 0.008 0.000 0.623 346 A CB -0.563 18.425 19.000 -0.020 0.000 0.818 346 A HN 0.542 nan 8.150 nan 0.000 0.443 347 M N -0.663 118.950 119.600 0.022 0.000 2.117 347 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 347 M C 2.585 178.901 176.300 0.027 0.000 1.065 347 M CA 1.500 56.814 55.300 0.025 0.000 1.114 347 M CB -0.503 32.113 32.600 0.026 0.000 1.361 347 M HN 0.505 nan 8.290 nan 0.000 0.408 348 A N 0.268 123.111 122.820 0.038 0.000 1.877 348 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 348 A C 2.251 179.855 177.584 0.033 0.000 1.186 348 A CA 1.699 53.758 52.037 0.038 0.000 0.620 348 A CB -0.647 18.390 19.000 0.062 0.000 0.822 348 A HN 0.312 nan 8.150 nan 0.000 0.443 349 K N -0.491 119.934 120.400 0.041 0.000 2.057 349 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 349 K C 1.954 178.573 176.600 0.031 0.000 1.049 349 K CA 1.663 57.974 56.287 0.040 0.000 0.931 349 K CB -0.507 32.019 32.500 0.044 0.000 0.714 349 K HN 0.375 nan 8.250 nan 0.000 0.440 350 L N 1.152 122.390 121.223 0.025 0.000 1.994 350 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 350 L C 2.337 179.215 176.870 0.012 0.000 1.071 350 L CA 2.300 57.151 54.840 0.018 0.000 0.745 350 L CB -1.056 41.013 42.059 0.017 0.000 0.892 350 L HN 0.186 nan 8.230 nan 0.000 0.431 351 A N -0.403 122.423 122.820 0.009 0.000 1.883 351 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 351 A C 2.442 180.025 177.584 -0.002 0.000 1.186 351 A CA 2.305 54.342 52.037 0.001 0.000 0.624 351 A CB -1.333 17.665 19.000 -0.004 0.000 0.822 351 A HN 0.617 nan 8.150 nan 0.000 0.444 352 A N 0.067 122.887 122.820 0.001 0.000 1.898 352 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 352 A C 2.545 180.133 177.584 0.006 0.000 1.181 352 A CA 2.386 54.421 52.037 -0.002 0.000 0.620 352 A CB -0.990 18.011 19.000 0.001 0.000 0.819 352 A HN 1.024 nan 8.150 nan 0.000 0.442 353 S N -0.181 115.527 115.700 0.014 0.000 2.368 353 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 353 S C 1.724 176.326 174.600 0.004 0.000 1.029 353 S CA 1.470 59.678 58.200 0.013 0.000 0.988 353 S CB -0.475 62.738 63.200 0.022 0.000 0.838 353 S HN 0.643 nan 8.310 nan 0.000 0.462 354 E N 1.440 121.642 120.200 0.003 0.000 2.107 354 E HA 0.066 4.415 4.350 -0.000 0.000 0.191 354 E C 2.402 179.008 176.600 0.009 0.000 0.982 354 E CA 0.812 57.213 56.400 0.002 0.000 0.809 354 E CB -0.365 29.335 29.700 -0.000 0.000 0.756 354 E HN 0.709 nan 8.360 nan 0.000 0.459 355 A N 1.452 124.276 122.820 0.007 0.000 1.902 355 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 355 A C 2.393 179.992 177.584 0.025 0.000 1.181 355 A CA 1.638 53.682 52.037 0.011 0.000 0.623 355 A CB -0.673 18.324 19.000 -0.004 0.000 0.818 355 A HN 0.302 nan 8.150 nan 0.000 0.443 356 A N -1.060 121.772 122.820 0.020 0.000 1.908 356 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 356 A C 2.328 179.953 177.584 0.067 0.000 1.181 356 A CA 2.477 54.532 52.037 0.030 0.000 0.627 356 A CB -1.309 17.700 19.000 0.014 0.000 0.818 356 A HN 0.433 nan 8.150 nan 0.000 0.445 357 T N -0.095 114.491 114.554 0.054 0.000 2.737 357 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 357 T C 2.254 177.062 174.700 0.179 0.000 1.038 357 T CA 1.620 63.772 62.100 0.087 0.000 1.144 357 T CB -0.437 68.437 68.868 0.011 0.000 0.866 357 T HN 0.600 nan 8.240 nan 0.000 0.434 358 A N 0.798 123.684 122.820 0.111 0.000 1.933 358 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 358 A C 2.253 179.922 177.584 0.143 0.000 1.175 358 A CA 1.162 53.265 52.037 0.111 0.000 0.628 358 A CB -0.694 18.334 19.000 0.047 0.000 0.814 358 A HN 0.529 nan 8.150 nan 0.000 0.444 359 I N 0.440 121.076 120.570 0.110 0.000 2.286 359 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 359 I C 2.901 179.091 176.117 0.123 0.000 1.104 359 I CA 1.445 62.801 61.300 0.094 0.000 1.397 359 I CB -0.200 37.832 38.000 0.053 0.000 1.072 359 I HN 0.504 nan 8.210 nan 0.000 0.417 360 S N -0.192 115.610 115.700 0.170 0.000 2.368 360 S HA -0.284 4.186 4.470 -0.000 0.000 0.224 360 S C 2.171 176.878 174.600 0.178 0.000 1.029 360 S CA 1.101 59.431 58.200 0.215 0.000 0.988 360 S CB -0.818 62.559 63.200 0.295 0.000 0.838 360 S HN 0.484 nan 8.310 nan 0.000 0.462 361 H N 1.626 120.796 119.070 0.167 0.000 2.289 361 H HA -0.087 4.468 4.556 -0.000 0.000 0.296 361 H C 2.032 177.312 175.328 -0.079 0.000 1.091 361 H CA 2.265 58.277 56.048 -0.060 0.000 1.274 361 H CB -0.259 29.569 29.762 0.110 0.000 1.364 361 H HN 0.415 nan 8.280 nan 0.000 0.490 362 Q N -0.125 119.752 119.800 0.129 0.000 2.297 362 Q HA 0.026 4.366 4.340 -0.000 0.000 0.204 362 Q C 2.350 178.352 176.000 0.003 0.000 0.962 362 Q CA 0.794 56.642 55.803 0.075 0.000 0.879 362 Q CB -0.187 28.621 28.738 0.117 0.000 0.947 362 Q HN 0.536 nan 8.270 nan 0.000 0.462 363 A N 0.825 123.646 122.820 0.002 0.000 1.898 363 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 363 A C 2.133 179.665 177.584 -0.086 0.000 1.181 363 A CA 0.778 52.812 52.037 -0.005 0.000 0.620 363 A CB -0.511 18.517 19.000 0.047 0.000 0.819 363 A HN 0.277 nan 8.150 nan 0.000 0.442 364 I N -0.826 119.646 120.570 -0.163 0.000 2.163 364 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 364 I C 2.792 178.784 176.117 -0.209 0.000 1.085 364 I CA 1.871 63.032 61.300 -0.232 0.000 1.347 364 I CB -0.322 37.448 38.000 -0.383 0.000 1.044 364 I HN 0.369 nan 8.210 nan 0.000 0.408 365 Q N 1.214 120.882 119.800 -0.221 0.000 2.096 365 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 365 Q C 2.011 177.971 176.000 -0.068 0.000 0.982 365 Q CA 1.905 57.622 55.803 -0.144 0.000 0.850 365 Q CB -0.304 28.379 28.738 -0.091 0.000 0.901 365 Q HN 0.519 nan 8.270 nan 0.000 0.422 366 I N -0.599 119.946 120.570 -0.042 0.000 2.315 366 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 366 I C 1.415 177.534 176.117 0.003 0.000 1.117 366 I CA 0.446 61.758 61.300 0.020 0.000 1.404 366 I CB -0.078 37.957 38.000 0.059 0.000 1.071 366 I HN 0.203 nan 8.210 nan 0.000 0.419 367 L N 0.357 121.474 121.223 -0.177 0.000 2.291 367 L HA 0.078 4.417 4.340 -0.000 0.000 0.214 367 L C 1.565 178.290 176.870 -0.243 0.000 1.120 367 L CA 1.317 55.858 54.840 -0.498 0.000 0.799 367 L CB -1.235 40.476 42.059 -0.579 0.000 0.925 367 L HN 0.428 nan 8.230 nan 0.000 0.446 368 G N -0.728 108.003 108.800 -0.114 0.000 2.556 368 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.283 368 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.283 368 G C 1.081 175.936 174.900 -0.076 0.000 1.177 368 G CA 0.186 45.248 45.100 -0.062 0.000 0.978 368 G HN 0.431 nan 8.290 nan 0.000 0.554 369 G N -0.981 107.792 108.800 -0.044 0.000 2.469 369 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 369 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 369 G C 1.877 176.771 174.900 -0.010 0.000 1.136 369 G CA 2.100 47.185 45.100 -0.025 0.000 0.759 369 G HN 0.559 nan 8.290 nan 0.000 0.562 370 M N 1.128 120.694 119.600 -0.056 0.000 2.358 370 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 370 M C 2.685 178.907 176.300 -0.129 0.000 1.064 370 M CA 1.114 56.358 55.300 -0.093 0.000 1.093 370 M CB -1.216 31.289 32.600 -0.158 0.000 1.401 370 M HN 0.296 nan 8.290 nan 0.000 0.440 371 G N -2.198 106.516 108.800 -0.144 0.000 2.534 371 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.217 371 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.217 371 G C 1.221 176.099 174.900 -0.038 0.000 1.128 371 G CA 0.068 45.091 45.100 -0.128 0.000 0.784 371 G HN 0.435 nan 8.290 nan 0.000 0.542 372 Y N 0.857 121.077 120.300 -0.134 0.000 2.466 372 Y HA 0.352 4.902 4.550 -0.000 0.000 0.272 372 Y C 0.826 176.683 175.900 -0.070 0.000 1.169 372 Y CA -0.781 57.259 58.100 -0.101 0.000 1.285 372 Y CB 0.374 38.783 38.460 -0.085 0.000 1.078 372 Y HN 0.100 nan 8.280 nan 0.000 0.523 373 V N -3.054 116.838 119.914 -0.038 0.000 3.001 373 V HA 0.390 4.510 4.120 -0.000 0.000 0.314 373 V C 0.952 176.996 176.094 -0.083 0.000 1.099 373 V CA -0.069 62.193 62.300 -0.063 0.000 0.989 373 V CB 1.218 33.036 31.823 -0.008 0.000 1.040 373 V HN 0.139 nan 8.190 nan 0.000 0.434 374 T N -3.001 111.507 114.554 -0.076 0.000 3.085 374 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 374 T C 1.560 176.228 174.700 -0.052 0.000 1.127 374 T CA 1.441 63.497 62.100 -0.074 0.000 1.103 374 T CB -0.487 68.343 68.868 -0.063 0.000 0.921 374 T HN 1.329 nan 8.240 nan 0.000 0.510 375 E N 1.188 121.367 120.200 -0.036 0.000 2.204 375 E HA 0.123 4.472 4.350 -0.000 0.000 0.195 375 E C 1.128 177.715 176.600 -0.022 0.000 0.990 375 E CA 0.860 57.248 56.400 -0.019 0.000 0.821 375 E CB -0.442 29.255 29.700 -0.005 0.000 0.750 375 E HN 0.561 nan 8.360 nan 0.000 0.477 376 M N -0.588 118.983 119.600 -0.048 0.000 2.644 376 M HA 0.318 4.798 4.480 -0.000 0.000 0.316 376 M C -2.050 174.188 176.300 -0.104 0.000 1.200 376 M CA -2.767 52.497 55.300 -0.059 0.000 0.944 376 M CB 1.734 34.280 32.600 -0.091 0.000 1.691 376 M HN -0.127 nan 8.290 nan 0.000 0.471 377 P HA 0.100 nan 4.420 nan 0.000 0.245 377 P C 0.882 177.873 177.300 -0.514 0.000 1.206 377 P CA 0.637 63.558 63.100 -0.299 0.000 0.781 377 P CB 0.046 31.623 31.700 -0.205 0.000 0.994 378 A N 2.093 124.776 122.820 -0.228 0.000 1.883 378 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 378 A C 2.253 179.778 177.584 -0.099 0.000 1.186 378 A CA 2.259 54.234 52.037 -0.104 0.000 0.624 378 A CB -1.189 17.769 19.000 -0.071 0.000 0.822 378 A HN 0.325 nan 8.150 nan 0.000 0.444 379 E N 0.277 120.402 120.200 -0.125 0.000 2.110 379 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 379 E C 1.985 178.562 176.600 -0.037 0.000 0.988 379 E CA 1.548 57.907 56.400 -0.069 0.000 0.804 379 E CB -0.470 29.148 29.700 -0.135 0.000 0.745 379 E HN 0.659 nan 8.360 nan 0.000 0.458 380 R N -0.126 120.284 120.500 -0.151 0.000 2.073 380 R HA -0.173 4.166 4.340 -0.000 0.000 0.234 380 R C 2.131 178.411 176.300 -0.034 0.000 1.134 380 R CA 1.699 57.716 56.100 -0.137 0.000 0.952 380 R CB -0.337 29.832 30.300 -0.219 0.000 0.850 380 R HN 0.331 nan 8.270 nan 0.000 0.433 381 H N -0.894 118.192 119.070 0.028 0.000 2.387 381 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 381 H C 1.741 177.122 175.328 0.088 0.000 1.099 381 H CA 1.611 57.684 56.048 0.040 0.000 1.315 381 H CB -0.707 29.083 29.762 0.046 0.000 1.380 381 H HN 0.324 nan 8.280 nan 0.000 0.513 382 Y N 1.867 122.214 120.300 0.078 0.000 2.181 382 Y HA -0.151 4.398 4.550 -0.000 0.000 0.288 382 Y C 2.531 178.437 175.900 0.010 0.000 1.146 382 Y CA 1.252 59.377 58.100 0.041 0.000 1.164 382 Y CB -0.056 38.414 38.460 0.017 0.000 0.982 382 Y HN -0.026 nan 8.280 nan 0.000 0.515 383 R N -0.260 120.245 120.500 0.008 0.000 2.073 383 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 383 R C 1.772 178.010 176.300 -0.104 0.000 1.120 383 R CA 1.460 57.502 56.100 -0.096 0.000 0.967 383 R CB -0.281 29.985 30.300 -0.057 0.000 0.862 383 R HN 0.330 nan 8.270 nan 0.000 0.436 384 D N 0.749 121.122 120.400 -0.044 0.000 2.117 384 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 384 D C 1.815 178.077 176.300 -0.064 0.000 0.982 384 D CA 1.423 55.397 54.000 -0.043 0.000 0.828 384 D CB -0.336 40.473 40.800 0.015 0.000 0.967 384 D HN 0.194 nan 8.370 nan 0.000 0.464 385 A N 1.007 123.807 122.820 -0.034 0.000 1.948 385 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 385 A C 2.162 179.680 177.584 -0.109 0.000 1.177 385 A CA 1.862 53.874 52.037 -0.043 0.000 0.636 385 A CB -0.490 18.516 19.000 0.010 0.000 0.815 385 A HN 0.047 nan 8.150 nan 0.000 0.449 386 R N -0.429 119.966 120.500 -0.176 0.000 2.105 386 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 386 R C 1.702 177.870 176.300 -0.219 0.000 1.135 386 R CA 1.599 57.573 56.100 -0.210 0.000 0.967 386 R CB -0.788 29.355 30.300 -0.261 0.000 0.861 386 R HN 0.466 nan 8.270 nan 0.000 0.442 387 I N 0.730 121.132 120.570 -0.281 0.000 2.394 387 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 387 I C 1.709 177.526 176.117 -0.500 0.000 1.136 387 I CA 2.013 63.024 61.300 -0.482 0.000 1.425 387 I CB -0.831 36.755 38.000 -0.690 0.000 1.079 387 I HN 0.454 nan 8.210 nan 0.000 0.425 388 T N -2.518 111.893 114.554 -0.240 0.000 2.929 388 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 388 T C 1.512 176.227 174.700 0.025 0.000 1.085 388 T CA 1.359 63.462 62.100 0.004 0.000 1.125 388 T CB -0.589 68.314 68.868 0.059 0.000 0.874 388 T HN 0.518 nan 8.240 nan 0.000 0.494 389 E N 0.060 120.230 120.200 -0.050 0.000 2.489 389 E HA 0.252 4.602 4.350 -0.000 0.000 0.193 389 E C 1.436 178.015 176.600 -0.036 0.000 1.057 389 E CA 0.231 56.612 56.400 -0.032 0.000 0.866 389 E CB 0.047 29.715 29.700 -0.053 0.000 0.916 389 E HN 0.615 nan 8.360 nan 0.000 0.500 390 I N -0.386 120.146 120.570 -0.064 0.000 3.345 390 I HA 0.026 4.196 4.170 -0.000 0.000 0.258 390 I C 1.141 177.278 176.117 0.033 0.000 1.134 390 I CA -0.243 61.013 61.300 -0.073 0.000 1.457 390 I CB 0.142 38.032 38.000 -0.184 0.000 1.425 390 I HN 0.021 nan 8.210 nan 0.000 0.461 391 Y N 1.569 121.820 120.300 -0.081 0.000 2.298 391 Y HA 0.290 4.840 4.550 -0.000 0.000 0.329 391 Y C 0.161 176.046 175.900 -0.026 0.000 1.293 391 Y CA -1.101 56.963 58.100 -0.060 0.000 1.388 391 Y CB 0.323 38.756 38.460 -0.045 0.000 1.309 391 Y HN 0.195 nan 8.280 nan 0.000 0.544 392 E N 0.593 120.844 120.200 0.085 0.000 2.476 392 E HA -0.173 4.177 4.350 -0.000 0.000 0.251 392 E C 0.215 176.828 176.600 0.021 0.000 1.130 392 E CA 0.862 57.254 56.400 -0.012 0.000 0.736 392 E CB -1.873 27.757 29.700 -0.117 0.000 1.298 392 E HN 1.294 nan 8.360 nan 0.000 0.400 393 G N 0.369 109.193 108.800 0.041 0.000 3.409 393 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 393 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 393 G C 0.215 175.135 174.900 0.034 0.000 1.017 393 G CA -0.148 44.970 45.100 0.029 0.000 0.854 393 G HN 0.588 nan 8.290 nan 0.000 0.508 394 T N 0.544 115.109 114.554 0.020 0.000 2.795 394 T HA 0.501 4.851 4.350 -0.000 0.000 0.314 394 T C 1.931 176.638 174.700 0.012 0.000 1.069 394 T CA 0.689 62.794 62.100 0.008 0.000 1.071 394 T CB 1.224 70.088 68.868 -0.008 0.000 0.988 394 T HN 1.162 nan 8.240 nan 0.000 0.543 395 S N 1.175 116.878 115.700 0.005 0.000 2.392 395 S HA -0.169 4.300 4.470 -0.000 0.000 0.232 395 S C 1.973 176.579 174.600 0.009 0.000 1.041 395 S CA 1.825 60.029 58.200 0.007 0.000 1.026 395 S CB -0.568 62.631 63.200 -0.001 0.000 0.845 395 S HN 0.843 nan 8.310 nan 0.000 0.465 396 E N 0.830 121.034 120.200 0.007 0.000 2.077 396 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 396 E C 1.927 178.537 176.600 0.017 0.000 0.989 396 E CA 0.661 57.066 56.400 0.010 0.000 0.800 396 E CB -0.344 29.361 29.700 0.007 0.000 0.746 396 E HN 0.322 nan 8.360 nan 0.000 0.452 397 I N 1.095 121.676 120.570 0.019 0.000 2.226 397 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 397 I C 2.061 178.195 176.117 0.029 0.000 1.100 397 I CA 1.284 62.600 61.300 0.026 0.000 1.374 397 I CB -0.656 37.360 38.000 0.027 0.000 1.057 397 I HN 0.074 nan 8.210 nan 0.000 0.413 398 Q N 0.260 120.074 119.800 0.024 0.000 2.061 398 Q HA -0.187 4.152 4.340 -0.000 0.000 0.204 398 Q C 2.443 178.460 176.000 0.029 0.000 0.984 398 Q CA 1.535 57.352 55.803 0.023 0.000 0.846 398 Q CB -0.604 28.146 28.738 0.020 0.000 0.902 398 Q HN 0.500 nan 8.270 nan 0.000 0.421 399 R N 0.247 120.762 120.500 0.026 0.000 2.105 399 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 399 R C 2.526 178.847 176.300 0.036 0.000 1.135 399 R CA 1.052 57.168 56.100 0.028 0.000 0.967 399 R CB -0.431 29.881 30.300 0.019 0.000 0.861 399 R HN 0.219 nan 8.270 nan 0.000 0.442 400 L N -0.038 121.208 121.223 0.037 0.000 2.056 400 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 400 L C 2.383 179.293 176.870 0.067 0.000 1.078 400 L CA 0.952 55.818 54.840 0.043 0.000 0.749 400 L CB -0.427 41.655 42.059 0.038 0.000 0.901 400 L HN 0.037 nan 8.230 nan 0.000 0.433 401 V N 0.223 120.184 119.914 0.079 0.000 2.295 401 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 401 V C 2.338 178.540 176.094 0.179 0.000 1.049 401 V CA 1.899 64.279 62.300 0.134 0.000 1.024 401 V CB -0.322 31.548 31.823 0.078 0.000 0.648 401 V HN 0.288 nan 8.190 nan 0.000 0.447 402 I N 0.487 121.115 120.570 0.097 0.000 2.163 402 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 402 I C 2.678 178.865 176.117 0.116 0.000 1.085 402 I CA 1.752 63.106 61.300 0.090 0.000 1.347 402 I CB -0.622 37.410 38.000 0.054 0.000 1.044 402 I HN 0.296 nan 8.210 nan 0.000 0.408 403 A N 0.789 123.659 122.820 0.084 0.000 1.908 403 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 403 A C 2.449 180.072 177.584 0.065 0.000 1.181 403 A CA 1.994 54.069 52.037 0.064 0.000 0.627 403 A CB -1.543 17.479 19.000 0.037 0.000 0.818 403 A HN 0.483 nan 8.150 nan 0.000 0.445 404 G N -1.208 107.631 108.800 0.065 0.000 2.446 404 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 404 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 404 G C 1.406 176.273 174.900 -0.055 0.000 1.168 404 G CA 1.431 46.528 45.100 -0.004 0.000 0.771 404 G HN 0.703 nan 8.290 nan 0.000 0.551 405 H N -0.784 118.304 119.070 0.030 0.000 2.436 405 H HA 0.127 4.683 4.556 -0.000 0.000 0.294 405 H C 2.255 177.617 175.328 0.058 0.000 1.048 405 H CA 0.821 56.888 56.048 0.031 0.000 1.353 405 H CB -0.117 29.654 29.762 0.015 0.000 1.414 405 H HN 0.277 nan 8.280 nan 0.000 0.536 406 L N 0.337 121.671 121.223 0.185 0.000 1.989 406 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 406 L C 1.845 178.861 176.870 0.243 0.000 1.071 406 L CA 1.621 56.580 54.840 0.198 0.000 0.749 406 L CB -0.570 41.589 42.059 0.167 0.000 0.890 406 L HN 0.266 nan 8.230 nan 0.000 0.431 407 L N -0.928 120.379 121.223 0.141 0.000 2.056 407 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 407 L C 3.120 180.059 176.870 0.115 0.000 1.078 407 L CA 1.461 56.370 54.840 0.115 0.000 0.749 407 L CB -0.880 41.196 42.059 0.028 0.000 0.901 407 L HN 0.332 nan 8.230 nan 0.000 0.433 408 R N 0.063 120.591 120.500 0.047 0.000 2.105 408 R HA -0.207 4.132 4.340 -0.000 0.000 0.239 408 R C 2.371 178.700 176.300 0.047 0.000 1.135 408 R CA 1.912 58.021 56.100 0.016 0.000 0.967 408 R CB -1.818 28.445 30.300 -0.062 0.000 0.861 408 R HN 0.503 nan 8.270 nan 0.000 0.442 409 S N -0.827 114.917 115.700 0.073 0.000 2.382 409 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 409 S C 2.038 176.622 174.600 -0.027 0.000 1.027 409 S CA 1.533 59.745 58.200 0.021 0.000 0.991 409 S CB -0.458 62.748 63.200 0.010 0.000 0.823 409 S HN 0.689 nan 8.310 nan 0.000 0.469 410 Y N 1.460 121.764 120.300 0.007 0.000 2.200 410 Y HA 0.130 4.680 4.550 -0.000 0.000 0.290 410 Y C 2.783 178.683 175.900 -0.000 0.000 1.137 410 Y CA 1.484 59.586 58.100 0.004 0.000 1.163 410 Y CB -0.274 38.188 38.460 0.004 0.000 0.988 410 Y HN 0.206 nan 8.280 nan 0.000 0.518 411 R N -0.253 120.333 120.500 0.145 0.000 2.096 411 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 411 R C 2.703 179.027 176.300 0.040 0.000 1.127 411 R CA 1.357 57.502 56.100 0.075 0.000 0.968 411 R CB -0.681 29.646 30.300 0.047 0.000 0.861 411 R HN 0.417 nan 8.270 nan 0.000 0.440 412 S N 1.357 117.072 115.700 0.025 0.000 2.356 412 S HA 0.057 4.527 4.470 -0.000 0.000 0.223 412 S C 1.288 175.887 174.600 -0.002 0.000 1.032 412 S CA 1.193 59.396 58.200 0.005 0.000 1.005 412 S CB -0.258 62.940 63.200 -0.003 0.000 0.867 412 S HN 0.391 nan 8.310 nan 0.000 0.449 413 A N 0.000 122.810 122.820 -0.016 0.000 2.254 413 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 413 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 413 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 413 A HN 0.000 nan 8.150 nan 0.000 0.486