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 3jzu_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.658 32.600 0.096 0.000 1.302 2 K N 5.011 125.407 120.400 -0.007 0.000 2.468 2 K HA 0.592 4.912 4.320 0.001 0.000 0.252 2 K C -1.184 175.390 176.600 -0.042 0.000 0.932 2 K CA -0.788 55.484 56.287 -0.024 0.000 0.794 2 K CB 2.699 35.186 32.500 -0.023 0.000 1.241 2 K HN 0.647 nan 8.250 nan 0.000 0.428 3 I N 3.254 123.789 120.570 -0.059 0.000 2.533 3 I HA -0.048 4.122 4.170 0.001 0.000 0.284 3 I C 1.519 177.591 176.117 -0.075 0.000 1.109 3 I CA 0.391 61.643 61.300 -0.080 0.000 1.412 3 I CB 0.632 38.574 38.000 -0.096 0.000 1.396 3 I HN 0.696 nan 8.210 nan 0.000 0.543 4 K N 6.333 126.683 120.400 -0.083 0.000 2.141 4 K HA 0.092 4.413 4.320 0.001 0.000 0.202 4 K C 0.158 176.697 176.600 -0.102 0.000 1.045 4 K CA 0.648 56.891 56.287 -0.075 0.000 0.971 4 K CB 0.495 32.959 32.500 -0.060 0.000 0.795 4 K HN 0.768 nan 8.250 nan 0.000 0.459 5 Q N -0.280 119.423 119.800 -0.161 0.000 2.482 5 Q HA 0.430 4.770 4.340 0.001 0.000 0.286 5 Q C -1.520 174.256 176.000 -0.373 0.000 1.007 5 Q CA -1.097 54.553 55.803 -0.257 0.000 0.801 5 Q CB 2.337 30.898 28.738 -0.295 0.000 1.455 5 Q HN -0.100 nan 8.270 nan 0.000 0.398 6 V N 1.885 121.555 119.914 -0.407 0.000 2.483 6 V HA 0.436 4.556 4.120 0.001 0.000 0.297 6 V C -1.080 174.812 176.094 -0.337 0.000 1.027 6 V CA -0.625 61.479 62.300 -0.328 0.000 0.855 6 V CB 1.507 33.239 31.823 -0.153 0.000 0.995 6 V HN 0.709 nan 8.190 nan 0.000 0.424 7 H N 2.814 121.853 119.070 -0.053 0.000 2.524 7 H HA 0.772 5.328 4.556 0.000 0.000 0.353 7 H C -0.724 174.583 175.328 -0.034 0.000 1.136 7 H CA -0.593 55.431 56.048 -0.040 0.000 1.193 7 H CB 2.523 32.261 29.762 -0.040 0.000 1.558 7 H HN 0.463 nan 8.280 nan 0.000 0.515 8 V N 3.785 123.763 119.914 0.105 0.000 2.876 8 V HA 0.645 4.766 4.120 0.001 0.000 0.312 8 V C -1.009 175.106 176.094 0.035 0.000 1.085 8 V CA -0.744 61.586 62.300 0.049 0.000 0.945 8 V CB 2.414 34.246 31.823 0.016 0.000 1.017 8 V HN 0.975 nan 8.190 nan 0.000 0.428 9 R N 4.843 125.359 120.500 0.026 0.000 2.740 9 R HA 0.896 5.237 4.340 0.001 0.000 0.273 9 R C -0.948 175.355 176.300 0.006 0.000 0.998 9 R CA -0.524 55.584 56.100 0.013 0.000 0.900 9 R CB 2.038 32.348 30.300 0.017 0.000 1.223 9 R HN 0.903 nan 8.270 nan 0.000 0.466 10 A N 1.168 123.986 122.820 -0.004 0.000 2.327 10 A HA 0.478 4.798 4.320 0.001 0.000 0.283 10 A C -0.426 177.154 177.584 -0.006 0.000 1.127 10 A CA -0.422 51.610 52.037 -0.009 0.000 0.810 10 A CB 1.119 20.110 19.000 -0.015 0.000 1.066 10 A HN 0.651 nan 8.150 nan 0.000 0.492 11 S N 1.589 117.283 115.700 -0.009 0.000 2.605 11 S HA 0.545 5.015 4.470 0.001 0.000 0.308 11 S C -0.928 173.663 174.600 -0.015 0.000 1.113 11 S CA -0.702 57.493 58.200 -0.009 0.000 1.049 11 S CB 0.362 63.559 63.200 -0.005 0.000 1.001 11 S HN 0.582 nan 8.310 nan 0.000 0.480 12 K N 4.876 125.268 120.400 -0.013 0.000 2.483 12 K HA 0.525 4.845 4.320 0.001 0.000 0.256 12 K C -1.147 175.446 176.600 -0.011 0.000 0.961 12 K CA -0.337 55.941 56.287 -0.016 0.000 0.873 12 K CB 1.434 33.925 32.500 -0.015 0.000 1.107 12 K HN 0.573 nan 8.250 nan 0.000 0.432 13 I N 2.650 123.212 120.570 -0.013 0.000 2.436 13 I HA 0.247 4.418 4.170 0.001 0.000 0.289 13 I C 0.001 176.116 176.117 -0.002 0.000 1.010 13 I CA -0.940 60.356 61.300 -0.006 0.000 1.098 13 I CB 1.739 39.734 38.000 -0.008 0.000 1.266 13 I HN 0.390 nan 8.210 nan 0.000 0.434 14 K N 6.511 126.914 120.400 0.005 0.000 2.382 14 K HA 0.376 4.697 4.320 0.001 0.000 0.275 14 K C -0.793 175.820 176.600 0.022 0.000 1.009 14 K CA -0.294 56.001 56.287 0.013 0.000 0.970 14 K CB 0.749 33.258 32.500 0.015 0.000 0.934 14 K HN 0.545 nan 8.250 nan 0.000 0.479 15 L N 4.514 125.758 121.223 0.034 0.000 2.379 15 L HA 0.183 4.523 4.340 0.001 0.000 0.269 15 L C 1.424 178.334 176.870 0.066 0.000 1.084 15 L CA -0.399 54.473 54.840 0.053 0.000 0.802 15 L CB 1.168 43.272 42.059 0.075 0.000 1.175 15 L HN 0.727 nan 8.230 nan 0.000 0.448 16 K N 0.915 121.362 120.400 0.080 0.000 2.147 16 K HA -0.112 4.208 4.320 0.001 0.000 0.205 16 K C -0.202 176.443 176.600 0.076 0.000 1.049 16 K CA 1.156 57.487 56.287 0.074 0.000 0.936 16 K CB 0.057 32.606 32.500 0.082 0.000 0.722 16 K HN 0.637 nan 8.250 nan 0.000 0.446 17 E N -0.357 119.910 120.200 0.112 0.000 2.352 17 E HA 0.207 4.557 4.350 0.001 0.000 0.280 17 E C -1.306 175.373 176.600 0.132 0.000 0.930 17 E CA -0.776 55.679 56.400 0.090 0.000 0.765 17 E CB 1.294 31.025 29.700 0.052 0.000 1.219 17 E HN -0.260 nan 8.360 nan 0.000 0.434 18 T N 2.149 116.748 114.554 0.075 0.000 2.934 18 T HA 0.081 4.431 4.350 0.001 0.000 0.306 18 T C -0.872 173.879 174.700 0.085 0.000 1.042 18 T CA 0.444 62.601 62.100 0.094 0.000 1.145 18 T CB -0.131 68.765 68.868 0.047 0.000 0.982 18 T HN 0.252 nan 8.240 nan 0.000 0.544 19 F N 2.059 122.030 119.950 0.035 0.000 2.444 19 F HA 0.356 4.883 4.527 0.000 0.000 0.342 19 F C 0.700 176.528 175.800 0.047 0.000 1.121 19 F CA -0.558 57.463 58.000 0.035 0.000 0.997 19 F CB 1.632 40.656 39.000 0.040 0.000 1.130 19 F HN 0.397 nan 8.300 nan 0.000 0.454 20 T N 6.520 121.080 114.554 0.010 0.000 2.779 20 T HA 0.654 5.004 4.350 0.001 0.000 0.280 20 T C -0.191 174.529 174.700 0.032 0.000 0.987 20 T CA -0.411 61.707 62.100 0.029 0.000 0.966 20 T CB 0.761 69.606 68.868 -0.037 0.000 0.933 20 T HN 0.505 nan 8.240 nan 0.000 0.442 21 I N -0.329 120.245 120.570 0.006 0.000 3.294 21 I HA 0.829 4.999 4.170 0.001 0.000 0.311 21 I C 1.322 177.354 176.117 -0.141 0.000 1.111 21 I CA -1.472 59.791 61.300 -0.062 0.000 0.976 21 I CB 1.137 39.088 38.000 -0.082 0.000 1.260 21 I HN 0.550 nan 8.210 nan 0.000 0.474 22 A N 1.322 124.039 122.820 -0.172 0.000 2.019 22 A HA 0.023 4.343 4.320 0.001 0.000 0.219 22 A C 1.954 179.409 177.584 -0.214 0.000 1.164 22 A CA 1.411 53.346 52.037 -0.170 0.000 0.644 22 A CB -0.931 17.958 19.000 -0.185 0.000 0.805 22 A HN 0.741 nan 8.150 nan 0.000 0.449 23 L N -1.963 119.039 121.223 -0.368 0.000 2.395 23 L HA 0.266 4.607 4.340 0.001 0.000 0.218 23 L C 1.382 177.965 176.870 -0.479 0.000 1.130 23 L CA 0.493 55.029 54.840 -0.506 0.000 0.826 23 L CB -0.480 41.049 42.059 -0.882 0.000 0.941 23 L HN 0.609 nan 8.230 nan 0.000 0.451 24 G N -0.639 107.936 108.800 -0.374 0.000 2.356 24 G HA2 0.149 4.109 3.960 0.001 0.000 0.266 24 G HA3 0.149 4.109 3.960 0.001 0.000 0.266 24 G C -0.949 174.022 174.900 0.118 0.000 1.312 24 G CA -0.126 44.949 45.100 -0.041 0.000 0.922 24 G HN 0.006 nan 8.290 nan 0.000 0.480 25 T N -2.202 112.521 114.554 0.282 0.000 2.924 25 T HA 0.755 5.105 4.350 0.001 0.000 0.291 25 T C -1.096 173.780 174.700 0.294 0.000 1.045 25 T CA -0.637 61.615 62.100 0.252 0.000 1.015 25 T CB 2.218 71.168 68.868 0.137 0.000 1.103 25 T HN 1.579 nan 8.240 nan 0.000 0.496 26 I N 1.672 122.380 120.570 0.229 0.000 2.569 26 I HA 0.541 4.712 4.170 0.001 0.000 0.290 26 I C -0.296 175.888 176.117 0.112 0.000 1.088 26 I CA -0.885 60.492 61.300 0.128 0.000 1.047 26 I CB 2.158 40.220 38.000 0.103 0.000 1.237 26 I HN 0.912 nan 8.210 nan 0.000 0.421 27 E N 3.675 123.911 120.200 0.059 0.000 2.541 27 E HA 0.382 4.733 4.350 0.001 0.000 0.219 27 E C 0.023 176.641 176.600 0.031 0.000 0.922 27 E CA -0.148 56.285 56.400 0.055 0.000 1.095 27 E CB 0.414 30.140 29.700 0.043 0.000 1.112 27 E HN 0.292 nan 8.360 nan 0.000 0.516 28 S N -0.151 115.553 115.700 0.006 0.000 2.546 28 S HA 0.751 5.221 4.470 0.001 0.000 0.274 28 S C -1.553 173.028 174.600 -0.030 0.000 1.121 28 S CA -0.439 57.756 58.200 -0.008 0.000 0.887 28 S CB 1.326 64.518 63.200 -0.012 0.000 1.094 28 S HN 0.288 nan 8.310 nan 0.000 0.474 29 A N 3.427 126.229 122.820 -0.031 0.000 2.444 29 A HA 0.548 4.868 4.320 0.001 0.000 0.332 29 A C -1.044 176.514 177.584 -0.043 0.000 1.430 29 A CA -0.526 51.482 52.037 -0.048 0.000 0.975 29 A CB -0.047 18.925 19.000 -0.047 0.000 1.147 29 A HN 0.699 nan 8.150 nan 0.000 0.524 30 D N 2.356 122.724 120.400 -0.053 0.000 2.373 30 D HA 0.465 5.106 4.640 0.001 0.000 0.227 30 D C 0.106 176.376 176.300 -0.051 0.000 1.091 30 D CA 0.301 54.273 54.000 -0.046 0.000 0.840 30 D CB 1.555 42.326 40.800 -0.048 0.000 1.060 30 D HN 0.528 nan 8.370 nan 0.000 0.502 31 S N 0.111 115.788 115.700 -0.039 0.000 2.667 31 S HA 0.857 5.328 4.470 0.001 0.000 0.292 31 S C -0.719 173.866 174.600 -0.025 0.000 1.126 31 S CA -1.061 57.117 58.200 -0.037 0.000 0.881 31 S CB 2.063 65.242 63.200 -0.035 0.000 1.132 31 S HN 0.337 nan 8.310 nan 0.000 0.492 32 A N 1.070 123.877 122.820 -0.023 0.000 2.288 32 A HA 0.758 5.078 4.320 0.001 0.000 0.320 32 A C -0.554 177.034 177.584 0.006 0.000 1.217 32 A CA -0.809 51.221 52.037 -0.012 0.000 0.840 32 A CB -0.063 18.924 19.000 -0.023 0.000 1.179 32 A HN 0.797 nan 8.150 nan 0.000 0.504 33 I N 3.389 123.972 120.570 0.022 0.000 2.362 33 I HA 0.356 4.526 4.170 0.001 0.000 0.289 33 I C -0.636 175.516 176.117 0.058 0.000 0.994 33 I CA -0.682 60.648 61.300 0.051 0.000 1.158 33 I CB 1.789 39.830 38.000 0.067 0.000 1.315 33 I HN 0.325 nan 8.210 nan 0.000 0.451 34 V N 5.821 125.767 119.914 0.054 0.000 2.630 34 V HA 0.420 4.540 4.120 0.001 0.000 0.305 34 V C -0.172 175.910 176.094 -0.020 0.000 1.046 34 V CA -0.711 61.603 62.300 0.023 0.000 0.934 34 V CB 1.889 33.713 31.823 0.002 0.000 1.003 34 V HN 0.662 nan 8.190 nan 0.000 0.451 35 E N 3.780 123.938 120.200 -0.070 0.000 2.218 35 E HA 0.551 4.901 4.350 0.001 0.000 0.263 35 E C -1.339 175.138 176.600 -0.205 0.000 0.879 35 E CA -0.449 55.812 56.400 -0.232 0.000 0.762 35 E CB 2.527 32.115 29.700 -0.187 0.000 1.166 35 E HN 0.533 nan 8.360 nan 0.000 0.415 36 I N 2.730 123.153 120.570 -0.245 0.000 2.355 36 I HA 0.221 4.392 4.170 0.001 0.000 0.288 36 I C -0.029 175.966 176.117 -0.202 0.000 0.999 36 I CA -0.450 60.725 61.300 -0.208 0.000 1.163 36 I CB 1.416 39.312 38.000 -0.172 0.000 1.316 36 I HN 0.488 nan 8.210 nan 0.000 0.454 37 E N 5.190 125.278 120.200 -0.186 0.000 2.191 37 E HA 0.449 4.799 4.350 0.001 0.000 0.274 37 E C -0.512 176.023 176.600 -0.109 0.000 0.948 37 E CA -0.570 55.749 56.400 -0.134 0.000 0.802 37 E CB 1.543 31.183 29.700 -0.100 0.000 1.137 37 E HN 0.653 nan 8.360 nan 0.000 0.397 38 T N 0.984 115.490 114.554 -0.079 0.000 2.912 38 T HA 0.235 4.585 4.350 0.001 0.000 0.280 38 T C 0.961 175.636 174.700 -0.042 0.000 0.989 38 T CA -0.788 61.276 62.100 -0.059 0.000 0.995 38 T CB 1.287 70.129 68.868 -0.044 0.000 1.077 38 T HN 0.443 nan 8.240 nan 0.000 0.531 39 E N 0.725 120.905 120.200 -0.033 0.000 2.153 39 E HA -0.162 4.189 4.350 0.001 0.000 0.194 39 E C 2.055 178.647 176.600 -0.015 0.000 0.988 39 E CA 1.534 57.921 56.400 -0.023 0.000 0.811 39 E CB -0.142 29.547 29.700 -0.019 0.000 0.746 39 E HN 0.960 nan 8.360 nan 0.000 0.466 40 E N -0.343 119.850 120.200 -0.012 0.000 2.347 40 E HA -0.032 4.318 4.350 0.001 0.000 0.196 40 E C 1.164 177.761 176.600 -0.005 0.000 1.008 40 E CA 0.900 57.297 56.400 -0.005 0.000 0.852 40 E CB 0.121 29.821 29.700 -0.000 0.000 0.783 40 E HN 0.200 nan 8.360 nan 0.000 0.505 41 G N 1.028 109.822 108.800 -0.011 0.000 2.192 41 G HA2 -0.197 3.763 3.960 0.001 0.000 0.193 41 G HA3 -0.197 3.763 3.960 0.001 0.000 0.193 41 G C 0.145 175.037 174.900 -0.012 0.000 0.999 41 G CA -0.016 45.079 45.100 -0.008 0.000 0.659 41 G HN 0.157 nan 8.290 nan 0.000 0.503 42 L N 1.283 122.495 121.223 -0.017 0.000 2.426 42 L HA 0.545 4.885 4.340 0.001 0.000 0.271 42 L C 0.402 177.239 176.870 -0.056 0.000 1.169 42 L CA -0.452 54.376 54.840 -0.022 0.000 0.836 42 L CB 1.354 43.403 42.059 -0.017 0.000 1.112 42 L HN -0.033 nan 8.230 nan 0.000 0.465 43 V N 1.721 121.596 119.914 -0.066 0.000 2.540 43 V HA 0.628 4.748 4.120 0.001 0.000 0.302 43 V C 0.391 176.359 176.094 -0.210 0.000 1.035 43 V CA -0.567 61.636 62.300 -0.161 0.000 0.873 43 V CB 1.710 33.420 31.823 -0.188 0.000 0.992 43 V HN 0.877 nan 8.190 nan 0.000 0.428 44 G N 2.581 111.214 108.800 -0.279 0.000 2.416 44 G HA2 0.650 4.611 3.960 0.001 0.000 0.329 44 G HA3 0.650 4.611 3.960 0.001 0.000 0.329 44 G C -1.667 173.017 174.900 -0.360 0.000 1.173 44 G CA -0.396 44.576 45.100 -0.214 0.000 0.929 44 G HN 0.481 nan 8.290 nan 0.000 0.475 45 Y N 0.239 120.525 120.300 -0.023 0.000 2.360 45 Y HA 0.640 5.191 4.550 0.000 0.000 0.337 45 Y C 0.867 176.759 175.900 -0.012 0.000 1.039 45 Y CA -0.108 57.985 58.100 -0.013 0.000 1.109 45 Y CB 2.564 41.019 38.460 -0.008 0.000 1.201 45 Y HN 0.760 nan 8.280 nan 0.000 0.458 46 G N 1.405 110.273 108.800 0.113 0.000 2.680 46 G HA2 0.642 4.602 3.960 0.001 0.000 0.290 46 G HA3 0.642 4.602 3.960 0.001 0.000 0.290 46 G C -1.926 173.015 174.900 0.067 0.000 1.355 46 G CA -0.797 44.345 45.100 0.070 0.000 0.903 46 G HN 0.524 nan 8.290 nan 0.000 0.474 47 E N -1.015 119.210 120.200 0.042 0.000 2.352 47 E HA 0.561 4.912 4.350 0.001 0.000 0.280 47 E C -0.949 175.655 176.600 0.006 0.000 0.930 47 E CA -0.997 55.418 56.400 0.024 0.000 0.765 47 E CB 1.977 31.688 29.700 0.018 0.000 1.219 47 E HN 0.827 nan 8.360 nan 0.000 0.434 48 G N 1.442 110.239 108.800 -0.006 0.000 2.660 48 G HA2 0.560 4.521 3.960 0.001 0.000 0.305 48 G HA3 0.560 4.521 3.960 0.001 0.000 0.305 48 G C -0.486 174.389 174.900 -0.042 0.000 1.329 48 G CA -0.507 44.578 45.100 -0.024 0.000 1.000 48 G HN 0.415 nan 8.290 nan 0.000 0.514 49 G N 4.043 112.810 108.800 -0.054 0.000 3.102 49 G HA2 0.625 4.586 3.960 0.001 0.000 0.345 49 G HA3 0.625 4.586 3.960 0.001 0.000 0.345 49 G C -2.400 172.448 174.900 -0.088 0.000 1.200 49 G CA -1.308 43.751 45.100 -0.068 0.000 1.163 49 G HN 0.447 nan 8.290 nan 0.000 0.465 50 P HA 0.249 nan 4.420 nan 0.000 0.280 50 P C 0.265 177.484 177.300 -0.135 0.000 1.244 50 P CA -0.024 63.011 63.100 -0.109 0.000 0.784 50 P CB 2.107 33.749 31.700 -0.098 0.000 0.913 51 G N 3.307 112.023 108.800 -0.140 0.000 2.603 51 G HA2 0.215 4.176 3.960 0.001 0.000 0.324 51 G HA3 0.215 4.176 3.960 0.001 0.000 0.324 51 G C 0.856 175.646 174.900 -0.183 0.000 1.178 51 G CA -0.590 44.383 45.100 -0.211 0.000 1.023 51 G HN 0.585 nan 8.290 nan 0.000 0.482 52 I N 2.557 122.976 120.570 -0.251 0.000 2.248 52 I HA -0.163 4.008 4.170 0.001 0.000 0.248 52 I C 2.001 178.122 176.117 0.008 0.000 1.107 52 I CA 1.290 62.517 61.300 -0.121 0.000 1.373 52 I CB 0.112 38.036 38.000 -0.126 0.000 1.055 52 I HN 0.666 nan 8.210 nan 0.000 0.418 53 F N -1.294 118.677 119.950 0.035 0.000 2.731 53 F HA 0.199 4.726 4.527 0.000 0.000 0.304 53 F C 1.400 177.237 175.800 0.062 0.000 1.133 53 F CA -0.410 57.617 58.000 0.045 0.000 1.380 53 F CB -0.231 38.788 39.000 0.032 0.000 1.079 53 F HN -0.085 nan 8.300 nan 0.000 0.550 54 I N 0.813 121.602 120.570 0.365 0.000 3.518 54 I HA -0.025 4.145 4.170 0.001 0.000 0.260 54 I C 2.237 178.525 176.117 0.286 0.000 1.148 54 I CA 1.456 62.928 61.300 0.286 0.000 1.440 54 I CB -0.651 37.450 38.000 0.168 0.000 1.485 54 I HN 0.252 nan 8.210 nan 0.000 0.456 55 T N -2.517 112.155 114.554 0.197 0.000 3.010 55 T HA 0.347 4.697 4.350 0.001 0.000 0.257 55 T C 1.505 176.401 174.700 0.328 0.000 1.020 55 T CA 0.687 62.980 62.100 0.322 0.000 0.938 55 T CB 0.791 69.745 68.868 0.144 0.000 1.049 55 T HN 0.470 nan 8.240 nan 0.000 0.522 56 G N 1.400 110.315 108.800 0.191 0.000 2.179 56 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 56 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 56 G C -0.162 174.794 174.900 0.094 0.000 0.977 56 G CA 0.183 45.373 45.100 0.150 0.000 0.641 56 G HN 0.670 nan 8.290 nan 0.000 0.533 57 E N 1.177 121.411 120.200 0.056 0.000 2.383 57 E HA 0.489 4.840 4.350 0.001 0.000 0.264 57 E C 0.829 177.406 176.600 -0.037 0.000 1.050 57 E CA 0.619 57.013 56.400 -0.010 0.000 0.896 57 E CB 0.693 30.349 29.700 -0.073 0.000 0.982 57 E HN 0.467 nan 8.360 nan 0.000 0.424 58 T N -0.714 113.815 114.554 -0.042 0.000 2.930 58 T HA 0.244 4.594 4.350 0.001 0.000 0.290 58 T C 0.555 175.221 174.700 -0.057 0.000 1.052 58 T CA -0.918 61.153 62.100 -0.049 0.000 1.017 58 T CB 1.109 69.957 68.868 -0.033 0.000 1.137 58 T HN 0.304 nan 8.240 nan 0.000 0.511 59 L N 1.563 122.753 121.223 -0.056 0.000 2.056 59 L HA 0.214 4.554 4.340 0.001 0.000 0.207 59 L C 2.743 179.583 176.870 -0.050 0.000 1.078 59 L CA 2.423 57.231 54.840 -0.053 0.000 0.749 59 L CB -1.449 40.581 42.059 -0.047 0.000 0.901 59 L HN 0.942 nan 8.230 nan 0.000 0.433 60 A N -0.526 122.268 122.820 -0.044 0.000 1.902 60 A HA -0.094 4.226 4.320 0.001 0.000 0.217 60 A C 2.322 179.874 177.584 -0.053 0.000 1.181 60 A CA 1.636 53.647 52.037 -0.043 0.000 0.623 60 A CB -1.570 17.410 19.000 -0.033 0.000 0.818 60 A HN 0.525 nan 8.150 nan 0.000 0.443 61 G N -0.785 107.983 108.800 -0.054 0.000 2.422 61 G HA2 -0.129 3.832 3.960 0.001 0.000 0.218 61 G HA3 -0.129 3.832 3.960 0.001 0.000 0.218 61 G C 1.718 176.558 174.900 -0.100 0.000 1.140 61 G CA 1.937 46.997 45.100 -0.067 0.000 0.775 61 G HN 0.680 nan 8.290 nan 0.000 0.545 62 T N -0.215 114.282 114.554 -0.094 0.000 2.857 62 T HA 0.056 4.406 4.350 0.001 0.000 0.266 62 T C 2.423 177.052 174.700 -0.118 0.000 1.048 62 T CA 0.840 62.873 62.100 -0.111 0.000 1.139 62 T CB -0.292 68.525 68.868 -0.085 0.000 0.874 62 T HN 0.166 nan 8.240 nan 0.000 0.455 63 L N 0.904 122.073 121.223 -0.089 0.000 2.046 63 L HA -0.042 4.299 4.340 0.001 0.000 0.208 63 L C 3.110 179.918 176.870 -0.104 0.000 1.077 63 L CA 1.933 56.726 54.840 -0.079 0.000 0.747 63 L CB -0.571 41.455 42.059 -0.054 0.000 0.896 63 L HN 0.414 nan 8.230 nan 0.000 0.432 64 E N -0.304 119.830 120.200 -0.111 0.000 2.051 64 E HA -0.211 4.139 4.350 0.001 0.000 0.192 64 E C 1.986 178.463 176.600 -0.204 0.000 0.991 64 E CA 1.884 58.211 56.400 -0.123 0.000 0.799 64 E CB 0.079 29.719 29.700 -0.100 0.000 0.748 64 E HN 0.408 nan 8.360 nan 0.000 0.449 65 T N 1.438 115.821 114.554 -0.285 0.000 2.746 65 T HA -0.134 4.216 4.350 0.001 0.000 0.267 65 T C 1.936 176.174 174.700 -0.771 0.000 1.039 65 T CA 1.331 63.099 62.100 -0.555 0.000 1.142 65 T CB -0.201 68.328 68.868 -0.565 0.000 0.866 65 T HN 0.193 nan 8.240 nan 0.000 0.444 66 I N 0.914 121.228 120.570 -0.427 0.000 2.208 66 I HA -0.185 3.985 4.170 0.001 0.000 0.245 66 I C 2.675 178.717 176.117 -0.125 0.000 1.097 66 I CA 1.435 62.613 61.300 -0.203 0.000 1.363 66 I CB -0.394 37.565 38.000 -0.068 0.000 1.051 66 I HN 0.342 nan 8.210 nan 0.000 0.413 67 E N 0.688 120.810 120.200 -0.131 0.000 2.085 67 E HA -0.219 4.132 4.350 0.001 0.000 0.194 67 E C 2.328 178.886 176.600 -0.070 0.000 0.994 67 E CA 1.189 57.544 56.400 -0.075 0.000 0.801 67 E CB -0.094 29.566 29.700 -0.066 0.000 0.743 67 E HN 0.481 nan 8.360 nan 0.000 0.453 68 L N -0.050 121.089 121.223 -0.139 0.000 2.056 68 L HA -0.163 4.177 4.340 0.001 0.000 0.207 68 L C 2.314 179.218 176.870 0.056 0.000 1.078 68 L CA 0.747 55.537 54.840 -0.083 0.000 0.749 68 L CB -0.384 41.581 42.059 -0.157 0.000 0.901 68 L HN 0.110 nan 8.230 nan 0.000 0.433 69 F N 0.580 120.501 119.950 -0.049 0.000 2.134 69 F HA -0.083 4.445 4.527 0.002 0.000 0.299 69 F C 2.558 178.314 175.800 -0.073 0.000 1.097 69 F CA 0.960 58.921 58.000 -0.065 0.000 1.264 69 F CB -1.728 37.224 39.000 -0.080 0.000 1.001 69 F HN 0.017 nan 8.300 nan 0.000 0.479 70 G N -0.563 108.313 108.800 0.127 0.000 2.440 70 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 70 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 70 G C 1.506 176.405 174.900 -0.002 0.000 1.154 70 G CA 0.547 45.662 45.100 0.025 0.000 0.767 70 G HN 0.245 nan 8.290 nan 0.000 0.552 71 Q N 0.144 119.949 119.800 0.009 0.000 2.472 71 Q HA 0.207 4.548 4.340 0.001 0.000 0.208 71 Q C 2.415 178.417 176.000 0.003 0.000 0.958 71 Q CA 0.861 56.662 55.803 -0.003 0.000 0.932 71 Q CB 0.036 28.772 28.738 -0.003 0.000 1.007 71 Q HN 0.516 nan 8.270 nan 0.000 0.508 72 A N 0.500 123.334 122.820 0.022 0.000 2.220 72 A HA 0.109 4.429 4.320 0.001 0.000 0.211 72 A C 1.627 179.200 177.584 -0.018 0.000 1.176 72 A CA 0.019 52.064 52.037 0.014 0.000 0.834 72 A CB -0.040 18.988 19.000 0.046 0.000 0.868 72 A HN 0.383 nan 8.150 nan 0.000 0.488 73 I N -3.106 117.445 120.570 -0.032 0.000 3.941 73 I HA 0.353 4.523 4.170 0.001 0.000 0.335 73 I C -0.640 175.439 176.117 -0.063 0.000 1.402 73 I CA -0.647 60.616 61.300 -0.062 0.000 1.112 73 I CB 0.080 38.024 38.000 -0.093 0.000 1.043 73 I HN -0.171 nan 8.210 nan 0.000 0.395 74 I N 3.560 124.100 120.570 -0.051 0.000 2.683 74 I HA 0.158 4.328 4.170 0.001 0.000 0.286 74 I C 1.554 177.643 176.117 -0.047 0.000 1.175 74 I CA 1.301 62.568 61.300 -0.054 0.000 1.429 74 I CB -0.169 37.804 38.000 -0.046 0.000 1.371 74 I HN 0.633 nan 8.210 nan 0.000 0.569 75 G N 5.511 114.282 108.800 -0.049 0.000 2.217 75 G HA2 -0.217 3.744 3.960 0.001 0.000 0.246 75 G HA3 -0.217 3.744 3.960 0.001 0.000 0.246 75 G C 0.322 175.198 174.900 -0.040 0.000 0.990 75 G CA -0.323 44.754 45.100 -0.040 0.000 0.627 75 G HN 0.465 nan 8.290 nan 0.000 0.522 76 L N 0.643 121.835 121.223 -0.051 0.000 2.453 76 L HA 0.379 4.720 4.340 0.001 0.000 0.261 76 L C 0.652 177.493 176.870 -0.049 0.000 1.179 76 L CA -0.846 53.962 54.840 -0.053 0.000 0.813 76 L CB 0.604 42.619 42.059 -0.073 0.000 1.110 76 L HN 0.182 nan 8.230 nan 0.000 0.466 77 N N 1.874 120.555 118.700 -0.032 0.000 2.444 77 N HA 0.167 4.907 4.740 0.001 0.000 0.271 77 N C -1.953 173.535 175.510 -0.036 0.000 1.069 77 N CA -1.840 51.210 53.050 -0.000 0.000 0.965 77 N CB 1.753 40.267 38.487 0.046 0.000 1.092 77 N HN 0.210 nan 8.380 nan 0.000 0.476 78 P HA -0.083 nan 4.420 nan 0.000 0.218 78 P C 0.763 177.876 177.300 -0.312 0.000 1.146 78 P CA 1.198 64.161 63.100 -0.228 0.000 0.813 78 P CB 0.032 31.557 31.700 -0.290 0.000 0.778 79 F N -1.408 118.453 119.950 -0.148 0.000 2.407 79 F HA -0.024 4.503 4.527 0.001 0.000 0.299 79 F C 1.416 177.132 175.800 -0.141 0.000 1.097 79 F CA 0.705 58.617 58.000 -0.147 0.000 1.422 79 F CB -0.750 38.194 39.000 -0.093 0.000 1.067 79 F HN -0.133 nan 8.300 nan 0.000 0.539 80 N N 1.363 120.074 118.700 0.018 0.000 3.254 80 N HA -0.039 4.701 4.740 0.001 0.000 0.308 80 N C 1.318 176.759 175.510 -0.115 0.000 1.281 80 N CA 0.122 53.154 53.050 -0.029 0.000 1.212 80 N CB -0.503 37.967 38.487 -0.030 0.000 1.478 80 N HN 0.179 nan 8.380 nan 0.000 0.548 81 I N 0.424 120.895 120.570 -0.166 0.000 2.614 81 I HA -0.137 4.033 4.170 0.001 0.000 0.258 81 I C 1.782 177.717 176.117 -0.305 0.000 1.189 81 I CA 1.211 62.349 61.300 -0.270 0.000 1.462 81 I CB 0.182 37.979 38.000 -0.340 0.000 1.092 81 I HN 0.272 nan 8.210 nan 0.000 0.442 82 E N 0.466 120.547 120.200 -0.199 0.000 2.047 82 E HA -0.262 4.089 4.350 0.001 0.000 0.191 82 E C 2.111 178.663 176.600 -0.081 0.000 0.987 82 E CA 1.115 57.439 56.400 -0.127 0.000 0.799 82 E CB -0.269 29.426 29.700 -0.008 0.000 0.752 82 E HN 0.521 nan 8.360 nan 0.000 0.449 83 K N 0.589 120.942 120.400 -0.078 0.000 2.103 83 K HA -0.074 4.247 4.320 0.001 0.000 0.204 83 K C 2.145 178.676 176.600 -0.114 0.000 1.052 83 K CA 0.453 56.698 56.287 -0.071 0.000 0.945 83 K CB 0.083 32.547 32.500 -0.059 0.000 0.722 83 K HN -0.033 nan 8.250 nan 0.000 0.443 84 I N 1.477 121.947 120.570 -0.167 0.000 2.163 84 I HA -0.300 3.870 4.170 0.001 0.000 0.243 84 I C 2.294 178.212 176.117 -0.332 0.000 1.085 84 I CA 1.673 62.818 61.300 -0.259 0.000 1.347 84 I CB -1.395 36.414 38.000 -0.318 0.000 1.044 84 I HN 0.353 nan 8.210 nan 0.000 0.408 85 H N 0.189 119.114 119.070 -0.241 0.000 2.428 85 H HA -0.125 4.432 4.556 0.001 0.000 0.296 85 H C 2.137 177.377 175.328 -0.146 0.000 1.062 85 H CA 1.370 57.297 56.048 -0.202 0.000 1.350 85 H CB 0.144 29.813 29.762 -0.155 0.000 1.403 85 H HN 0.470 nan 8.280 nan 0.000 0.533 86 E N 0.828 121.021 120.200 -0.012 0.000 2.058 86 E HA -0.131 4.219 4.350 0.001 0.000 0.194 86 E C 2.293 178.865 176.600 -0.046 0.000 0.997 86 E CA 1.307 57.700 56.400 -0.012 0.000 0.801 86 E CB 0.136 29.828 29.700 -0.013 0.000 0.746 86 E HN 0.075 nan 8.360 nan 0.000 0.450 87 V N 1.143 121.003 119.914 -0.090 0.000 2.287 87 V HA -0.307 3.813 4.120 0.001 0.000 0.248 87 V C 2.500 178.516 176.094 -0.131 0.000 1.053 87 V CA 2.123 64.367 62.300 -0.094 0.000 1.027 87 V CB -0.438 31.318 31.823 -0.111 0.000 0.646 87 V HN 0.411 nan 8.190 nan 0.000 0.447 88 M N -0.562 118.854 119.600 -0.307 0.000 2.175 88 M HA -0.159 4.321 4.480 0.001 0.000 0.264 88 M C 1.856 178.049 176.300 -0.178 0.000 1.063 88 M CA 1.626 56.583 55.300 -0.571 0.000 1.119 88 M CB -0.637 31.286 32.600 -1.127 0.000 1.377 88 M HN 0.323 nan 8.290 nan 0.000 0.415 89 D N 0.290 120.643 120.400 -0.077 0.000 2.224 89 D HA -0.105 4.535 4.640 0.001 0.000 0.205 89 D C 1.827 178.164 176.300 0.062 0.000 0.965 89 D CA 1.039 55.060 54.000 0.037 0.000 0.852 89 D CB -0.158 40.676 40.800 0.056 0.000 0.947 89 D HN 0.352 nan 8.370 nan 0.000 0.494 90 K N 0.330 120.754 120.400 0.040 0.000 2.228 90 K HA 0.039 4.359 4.320 0.001 0.000 0.202 90 K C 2.013 178.660 176.600 0.078 0.000 1.051 90 K CA 0.334 56.651 56.287 0.051 0.000 0.960 90 K CB 0.183 32.701 32.500 0.030 0.000 0.743 90 K HN 0.048 nan 8.250 nan 0.000 0.458 91 I N -0.205 120.434 120.570 0.115 0.000 2.277 91 I HA -0.100 4.071 4.170 0.001 0.000 0.243 91 I C 0.999 177.227 176.117 0.185 0.000 1.094 91 I CA 0.431 61.833 61.300 0.171 0.000 1.393 91 I CB 0.238 38.418 38.000 0.301 0.000 1.078 91 I HN -0.005 nan 8.210 nan 0.000 0.417 92 S N -0.482 115.366 115.700 0.248 0.000 2.557 92 S HA 0.607 5.077 4.470 0.001 0.000 0.291 92 S C 0.493 175.210 174.600 0.195 0.000 1.116 92 S CA -0.380 57.949 58.200 0.214 0.000 0.992 92 S CB 1.819 65.177 63.200 0.263 0.000 1.028 92 S HN 0.206 nan 8.310 nan 0.000 0.484 93 A N 3.689 126.616 122.820 0.179 0.000 2.014 93 A HA 0.335 4.655 4.320 0.001 0.000 0.218 93 A C 0.243 178.014 177.584 0.312 0.000 1.163 93 A CA 0.755 52.909 52.037 0.195 0.000 0.652 93 A CB -0.168 18.924 19.000 0.154 0.000 0.808 93 A HN 0.917 nan 8.150 nan 0.000 0.449 94 F N -1.779 118.237 119.950 0.111 0.000 2.839 94 F HA 0.524 5.051 4.527 -0.000 0.000 0.344 94 F C -0.549 175.323 175.800 0.120 0.000 1.242 94 F CA -0.503 57.569 58.000 0.120 0.000 1.091 94 F CB 1.210 40.275 39.000 0.108 0.000 1.374 94 F HN 0.149 nan 8.300 nan 0.000 0.553 95 A N 7.518 130.116 122.820 -0.370 0.000 3.192 95 A HA 0.356 4.676 4.320 0.001 0.000 0.225 95 A C -2.451 174.998 177.584 -0.225 0.000 1.208 95 A CA -0.477 51.376 52.037 -0.308 0.000 1.176 95 A CB -0.286 18.690 19.000 -0.040 0.000 1.318 95 A HN 0.389 nan 8.150 nan 0.000 0.804 96 P HA -0.243 nan 4.420 nan 0.000 0.216 96 P C 1.615 178.856 177.300 -0.099 0.000 1.153 96 P CA 2.182 65.169 63.100 -0.188 0.000 0.858 96 P CB 0.201 31.761 31.700 -0.233 0.000 0.789 97 A N 0.573 123.312 122.820 -0.135 0.000 1.902 97 A HA -0.037 4.283 4.320 0.001 0.000 0.217 97 A C 2.562 180.137 177.584 -0.015 0.000 1.181 97 A CA 2.283 54.274 52.037 -0.077 0.000 0.623 97 A CB -1.548 17.393 19.000 -0.097 0.000 0.818 97 A HN 0.251 nan 8.150 nan 0.000 0.443 98 A N -0.253 122.571 122.820 0.006 0.000 1.898 98 A HA -0.126 4.194 4.320 0.001 0.000 0.216 98 A C 2.105 179.850 177.584 0.268 0.000 1.181 98 A CA 1.723 53.815 52.037 0.092 0.000 0.620 98 A CB -0.389 18.596 19.000 -0.024 0.000 0.819 98 A HN 0.540 nan 8.150 nan 0.000 0.442 99 K N -0.272 120.290 120.400 0.271 0.000 2.097 99 K HA -0.009 4.311 4.320 0.001 0.000 0.205 99 K C 2.259 178.888 176.600 0.048 0.000 1.050 99 K CA 1.017 57.366 56.287 0.103 0.000 0.938 99 K CB -0.281 32.255 32.500 0.061 0.000 0.718 99 K HN 0.430 nan 8.250 nan 0.000 0.442 100 A N 1.587 124.449 122.820 0.070 0.000 1.930 100 A HA -0.082 4.238 4.320 0.001 0.000 0.217 100 A C 2.367 179.980 177.584 0.050 0.000 1.175 100 A CA 1.673 53.749 52.037 0.065 0.000 0.627 100 A CB -0.591 18.426 19.000 0.029 0.000 0.815 100 A HN 0.315 nan 8.150 nan 0.000 0.443 101 A N 0.262 123.108 122.820 0.044 0.000 1.865 101 A HA -0.104 4.217 4.320 0.001 0.000 0.217 101 A C 2.043 179.642 177.584 0.025 0.000 1.191 101 A CA 1.714 53.773 52.037 0.037 0.000 0.623 101 A CB -0.517 18.505 19.000 0.037 0.000 0.826 101 A HN 0.404 nan 8.150 nan 0.000 0.444 102 I N 0.501 121.082 120.570 0.018 0.000 2.179 102 I HA -0.201 3.969 4.170 0.001 0.000 0.242 102 I C 2.367 178.439 176.117 -0.076 0.000 1.088 102 I CA 1.916 63.189 61.300 -0.044 0.000 1.357 102 I CB -1.369 36.575 38.000 -0.093 0.000 1.051 102 I HN 0.496 nan 8.210 nan 0.000 0.409 103 D N 1.392 121.753 120.400 -0.064 0.000 2.116 103 D HA -0.215 4.426 4.640 0.001 0.000 0.193 103 D C 2.277 178.683 176.300 0.178 0.000 0.998 103 D CA 1.534 55.563 54.000 0.048 0.000 0.836 103 D CB -0.025 40.906 40.800 0.219 0.000 0.951 103 D HN 0.339 nan 8.370 nan 0.000 0.449 104 I N 1.143 121.792 120.570 0.132 0.000 2.226 104 I HA -0.245 3.925 4.170 0.001 0.000 0.245 104 I C 2.779 178.948 176.117 0.087 0.000 1.100 104 I CA 1.169 62.546 61.300 0.129 0.000 1.374 104 I CB -0.302 37.739 38.000 0.068 0.000 1.057 104 I HN 0.011 nan 8.210 nan 0.000 0.413 105 A N -0.319 122.517 122.820 0.026 0.000 1.972 105 A HA -0.236 4.084 4.320 0.001 0.000 0.219 105 A C 2.429 179.966 177.584 -0.078 0.000 1.169 105 A CA 1.816 53.837 52.037 -0.027 0.000 0.635 105 A CB -1.191 17.769 19.000 -0.067 0.000 0.810 105 A HN 0.551 nan 8.150 nan 0.000 0.446 106 C N -2.372 116.865 119.300 -0.105 0.000 2.453 106 C HA -0.066 4.395 4.460 0.001 0.000 0.277 106 C C 2.464 177.277 174.990 -0.296 0.000 1.262 106 C CA 0.907 59.785 59.018 -0.234 0.000 1.718 106 C CB -1.588 25.968 27.740 -0.306 0.000 2.031 106 C HN 0.722 nan 8.230 nan 0.000 0.480 107 Y N 0.857 121.065 120.300 -0.154 0.000 2.274 107 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 107 Y C 2.290 178.090 175.900 -0.166 0.000 1.145 107 Y CA 1.924 59.928 58.100 -0.160 0.000 1.203 107 Y CB -0.415 37.995 38.460 -0.084 0.000 0.984 107 Y HN 0.331 nan 8.280 nan 0.000 0.533 108 D N 0.216 120.623 120.400 0.012 0.000 2.104 108 D HA -0.180 4.460 4.640 0.001 0.000 0.194 108 D C 2.054 178.312 176.300 -0.070 0.000 0.994 108 D CA 1.306 55.292 54.000 -0.023 0.000 0.830 108 D CB -0.293 40.518 40.800 0.019 0.000 0.959 108 D HN 0.281 nan 8.370 nan 0.000 0.452 109 L N -0.372 120.774 121.223 -0.128 0.000 2.083 109 L HA -0.154 4.186 4.340 0.001 0.000 0.209 109 L C 2.720 179.451 176.870 -0.230 0.000 1.083 109 L CA 0.846 55.590 54.840 -0.160 0.000 0.752 109 L CB -0.305 41.638 42.059 -0.194 0.000 0.899 109 L HN 0.151 nan 8.230 nan 0.000 0.433 110 M N -0.935 118.405 119.600 -0.432 0.000 2.159 110 M HA -0.129 4.351 4.480 0.001 0.000 0.263 110 M C 2.285 178.512 176.300 -0.121 0.000 1.063 110 M CA 1.849 56.734 55.300 -0.691 0.000 1.110 110 M CB -0.809 31.205 32.600 -0.976 0.000 1.374 110 M HN 0.343 nan 8.290 nan 0.000 0.411 111 G N -0.304 108.450 108.800 -0.077 0.000 2.402 111 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 111 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 111 G C 1.418 176.326 174.900 0.012 0.000 1.162 111 G CA 0.443 45.538 45.100 -0.008 0.000 0.777 111 G HN 0.474 nan 8.290 nan 0.000 0.539 112 Q N -0.230 119.569 119.800 -0.002 0.000 2.079 112 Q HA -0.065 4.275 4.340 0.001 0.000 0.200 112 Q C 2.489 178.516 176.000 0.045 0.000 0.974 112 Q CA 1.403 57.216 55.803 0.017 0.000 0.840 112 Q CB -0.107 28.636 28.738 0.008 0.000 0.898 112 Q HN 0.348 nan 8.270 nan 0.000 0.430 113 K N 1.122 121.567 120.400 0.075 0.000 2.057 113 K HA -0.081 4.240 4.320 0.001 0.000 0.206 113 K C 1.748 178.429 176.600 0.135 0.000 1.050 113 K CA 1.496 57.864 56.287 0.134 0.000 0.935 113 K CB -0.390 32.276 32.500 0.276 0.000 0.715 113 K HN 0.155 nan 8.250 nan 0.000 0.439 114 A N 0.068 122.995 122.820 0.178 0.000 2.066 114 A HA -0.033 4.287 4.320 0.001 0.000 0.218 114 A C 0.160 177.781 177.584 0.062 0.000 1.157 114 A CA 1.076 53.188 52.037 0.124 0.000 0.670 114 A CB -0.309 18.791 19.000 0.168 0.000 0.804 114 A HN 0.524 nan 8.150 nan 0.000 0.453 115 Q N -1.879 117.951 119.800 0.051 0.000 2.470 115 Q HA -0.139 4.201 4.340 0.001 0.000 0.290 115 Q C -1.239 174.768 176.000 0.012 0.000 1.353 115 Q CA 0.602 56.422 55.803 0.028 0.000 0.787 115 Q CB -1.792 26.960 28.738 0.024 0.000 1.158 115 Q HN 0.634 nan 8.270 nan 0.000 0.426 116 L N 0.003 121.227 121.223 0.001 0.000 2.445 116 L HA 0.624 4.964 4.340 0.001 0.000 0.262 116 L C -2.204 174.616 176.870 -0.084 0.000 0.974 116 L CA -2.297 52.518 54.840 -0.041 0.000 0.822 116 L CB 2.050 44.090 42.059 -0.032 0.000 1.339 116 L HN -0.125 nan 8.230 nan 0.000 0.409 117 P HA 0.004 nan 4.420 nan 0.000 0.269 117 P C 0.562 177.735 177.300 -0.212 0.000 1.209 117 P CA -0.408 62.583 63.100 -0.182 0.000 0.776 117 P CB 1.273 32.769 31.700 -0.339 0.000 0.876 118 L N 4.008 125.174 121.223 -0.095 0.000 2.043 118 L HA -0.229 4.111 4.340 0.001 0.000 0.212 118 L C 2.536 179.493 176.870 0.144 0.000 1.075 118 L CA 1.997 56.819 54.840 -0.031 0.000 0.752 118 L CB -1.917 39.986 42.059 -0.259 0.000 0.891 118 L HN 0.444 nan 8.230 nan 0.000 0.432 119 Y N -1.889 118.684 120.300 0.455 0.000 2.315 119 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 119 Y C 2.172 178.154 175.900 0.136 0.000 1.154 119 Y CA 1.230 59.462 58.100 0.219 0.000 1.229 119 Y CB -1.170 37.340 38.460 0.084 0.000 0.980 119 Y HN 0.253 nan 8.280 nan 0.000 0.540 120 Q N 0.841 120.490 119.800 -0.252 0.000 2.083 120 Q HA -0.021 4.320 4.340 0.001 0.000 0.198 120 Q C 2.416 178.434 176.000 0.031 0.000 0.969 120 Q CA 1.343 57.098 55.803 -0.081 0.000 0.838 120 Q CB -0.325 28.288 28.738 -0.210 0.000 0.900 120 Q HN 0.611 nan 8.270 nan 0.000 0.436 121 L N 0.286 121.526 121.223 0.029 0.000 2.141 121 L HA -0.122 4.219 4.340 0.001 0.000 0.209 121 L C 2.068 179.010 176.870 0.119 0.000 1.094 121 L CA 0.759 55.655 54.840 0.093 0.000 0.763 121 L CB -0.297 41.838 42.059 0.126 0.000 0.908 121 L HN 0.160 nan 8.230 nan 0.000 0.437 122 L N -1.173 120.118 121.223 0.113 0.000 2.591 122 L HA 0.150 4.491 4.340 0.001 0.000 0.228 122 L C 1.463 178.390 176.870 0.096 0.000 1.133 122 L CA 0.688 55.585 54.840 0.095 0.000 0.880 122 L CB -0.048 42.046 42.059 0.059 0.000 1.033 122 L HN 0.428 nan 8.230 nan 0.000 0.450 123 G N -1.898 106.975 108.800 0.121 0.000 3.465 123 G HA2 -0.067 3.893 3.960 0.001 0.000 0.219 123 G HA3 -0.067 3.893 3.960 0.001 0.000 0.219 123 G C 0.934 175.937 174.900 0.171 0.000 0.984 123 G CA -0.104 45.069 45.100 0.122 0.000 0.864 123 G HN 0.229 nan 8.290 nan 0.000 0.485 124 G N -0.261 108.672 108.800 0.221 0.000 2.187 124 G HA2 -0.382 3.578 3.960 0.001 0.000 0.261 124 G HA3 -0.382 3.578 3.960 0.001 0.000 0.261 124 G C 0.923 175.968 174.900 0.240 0.000 1.000 124 G CA 1.335 46.594 45.100 0.264 0.000 0.718 124 G HN 1.255 nan 8.290 nan 0.000 0.519 125 Y N 0.618 120.966 120.300 0.080 0.000 2.274 125 Y HA 0.223 4.774 4.550 0.001 0.000 0.290 125 Y C 1.324 177.225 175.900 0.001 0.000 1.145 125 Y CA 1.896 60.017 58.100 0.035 0.000 1.203 125 Y CB 0.402 38.874 38.460 0.020 0.000 0.984 125 Y HN 0.362 nan 8.280 nan 0.000 0.533 126 D N -2.192 118.221 120.400 0.023 0.000 2.615 126 D HA 0.125 4.766 4.640 0.001 0.000 0.267 126 D C -1.024 175.062 176.300 -0.355 0.000 1.236 126 D CA -0.333 53.577 54.000 -0.150 0.000 0.839 126 D CB 0.808 41.545 40.800 -0.104 0.000 1.380 126 D HN 0.140 nan 8.370 nan 0.000 0.433 127 N N 0.199 118.599 118.700 -0.500 0.000 2.291 127 N HA 0.114 4.854 4.740 0.001 0.000 0.244 127 N C -0.575 174.594 175.510 -0.567 0.000 1.216 127 N CA -0.227 52.238 53.050 -0.976 0.000 0.879 127 N CB 0.433 38.447 38.487 -0.789 0.000 1.167 127 N HN 0.534 nan 8.380 nan 0.000 0.515 128 Q N -2.119 117.470 119.800 -0.352 0.000 2.687 128 Q HA 0.624 4.964 4.340 0.001 0.000 0.295 128 Q C -2.022 173.897 176.000 -0.135 0.000 0.920 128 Q CA -1.161 54.513 55.803 -0.215 0.000 0.766 128 Q CB 1.774 30.419 28.738 -0.155 0.000 1.467 128 Q HN -0.088 nan 8.270 nan 0.000 0.415 129 V N 1.158 121.022 119.914 -0.084 0.000 2.932 129 V HA 0.581 4.701 4.120 0.001 0.000 0.307 129 V C -1.726 174.365 176.094 -0.006 0.000 1.147 129 V CA -0.831 61.447 62.300 -0.036 0.000 0.951 129 V CB 2.127 33.934 31.823 -0.026 0.000 1.031 129 V HN 0.782 nan 8.190 nan 0.000 0.426 130 I N 4.812 125.389 120.570 0.012 0.000 2.336 130 I HA 0.445 4.616 4.170 0.001 0.000 0.292 130 I C 0.389 176.552 176.117 0.077 0.000 0.991 130 I CA 0.166 61.485 61.300 0.032 0.000 1.227 130 I CB 1.176 39.189 38.000 0.021 0.000 1.366 130 I HN 0.770 nan 8.210 nan 0.000 0.466 131 T N 4.625 119.264 114.554 0.142 0.000 2.918 131 T HA 0.466 4.816 4.350 0.001 0.000 0.286 131 T C -0.249 174.641 174.700 0.316 0.000 1.026 131 T CA -0.603 61.615 62.100 0.197 0.000 1.031 131 T CB 1.385 70.382 68.868 0.216 0.000 1.046 131 T HN 0.667 nan 8.240 nan 0.000 0.479 132 D N 2.243 122.785 120.400 0.237 0.000 2.478 132 D HA 0.456 5.096 4.640 0.001 0.000 0.274 132 D C -0.290 176.120 176.300 0.185 0.000 1.234 132 D CA -0.550 53.591 54.000 0.236 0.000 1.069 132 D CB 0.487 41.355 40.800 0.113 0.000 1.113 132 D HN 0.574 nan 8.370 nan 0.000 0.571 133 I N -1.310 119.233 120.570 -0.046 0.000 2.607 133 I HA 0.271 4.441 4.170 0.001 0.000 0.290 133 I C -1.091 174.973 176.117 -0.087 0.000 1.129 133 I CA -0.473 60.709 61.300 -0.195 0.000 1.042 133 I CB 1.965 39.452 38.000 -0.854 0.000 1.242 133 I HN 0.316 nan 8.210 nan 0.000 0.421 134 T N 7.610 122.160 114.554 -0.006 0.000 2.889 134 T HA 0.485 4.835 4.350 0.001 0.000 0.291 134 T C -0.286 174.546 174.700 0.221 0.000 0.995 134 T CA -0.232 61.918 62.100 0.083 0.000 1.092 134 T CB 0.774 69.686 68.868 0.073 0.000 0.954 134 T HN 0.329 nan 8.240 nan 0.000 0.506 135 L N 2.623 123.942 121.223 0.161 0.000 2.305 135 L HA 0.528 4.869 4.340 0.001 0.000 0.284 135 L C 1.101 177.987 176.870 0.026 0.000 1.013 135 L CA -0.977 53.908 54.840 0.076 0.000 0.819 135 L CB 1.331 43.388 42.059 -0.004 0.000 1.227 135 L HN 0.745 nan 8.230 nan 0.000 0.417 136 G N 3.377 112.017 108.800 -0.267 0.000 2.636 136 G HA2 0.349 4.309 3.960 0.001 0.000 0.246 136 G HA3 0.349 4.309 3.960 0.001 0.000 0.246 136 G C 0.096 174.876 174.900 -0.199 0.000 1.216 136 G CA -0.639 44.250 45.100 -0.351 0.000 0.854 136 G HN 0.504 nan 8.290 nan 0.000 0.572 137 I N 1.361 121.857 120.570 -0.124 0.000 2.668 137 I HA 0.070 4.240 4.170 0.001 0.000 0.285 137 I C 0.273 176.331 176.117 -0.097 0.000 1.168 137 I CA 0.791 62.040 61.300 -0.084 0.000 1.424 137 I CB 0.381 38.346 38.000 -0.057 0.000 1.377 137 I HN 0.419 nan 8.210 nan 0.000 0.560 138 D N 4.679 125.034 120.400 -0.074 0.000 2.851 138 D HA 0.180 4.820 4.640 0.001 0.000 0.339 138 D C -0.859 175.414 176.300 -0.045 0.000 1.347 138 D CA -0.508 53.451 54.000 -0.068 0.000 0.888 138 D CB 1.487 42.234 40.800 -0.088 0.000 1.431 138 D HN 0.254 nan 8.370 nan 0.000 0.509 139 E N 0.800 120.976 120.200 -0.039 0.000 2.398 139 E HA 0.140 4.491 4.350 0.001 0.000 0.263 139 E C -1.621 174.962 176.600 -0.029 0.000 1.046 139 E CA -1.120 55.263 56.400 -0.029 0.000 0.908 139 E CB 0.722 30.407 29.700 -0.025 0.000 0.963 139 E HN 0.158 nan 8.360 nan 0.000 0.431 140 P HA -0.232 nan 4.420 nan 0.000 0.215 140 P C 0.901 178.186 177.300 -0.024 0.000 1.163 140 P CA 1.889 64.973 63.100 -0.026 0.000 0.894 140 P CB 0.128 31.813 31.700 -0.025 0.000 0.791 141 N N -0.851 117.837 118.700 -0.020 0.000 2.223 141 N HA -0.117 4.623 4.740 0.001 0.000 0.185 141 N C 1.398 176.896 175.510 -0.021 0.000 1.016 141 N CA 1.401 54.441 53.050 -0.017 0.000 0.863 141 N CB -1.681 36.798 38.487 -0.013 0.000 0.983 141 N HN 0.051 nan 8.380 nan 0.000 0.429 142 V N 0.835 120.733 119.914 -0.026 0.000 2.323 142 V HA -0.102 4.019 4.120 0.001 0.000 0.244 142 V C 2.471 178.542 176.094 -0.038 0.000 1.041 142 V CA 1.579 63.860 62.300 -0.032 0.000 1.025 142 V CB -0.560 31.239 31.823 -0.040 0.000 0.656 142 V HN 0.278 nan 8.190 nan 0.000 0.451 143 M N -0.039 119.536 119.600 -0.042 0.000 2.117 143 M HA -0.154 4.326 4.480 0.001 0.000 0.262 143 M C 2.427 178.707 176.300 -0.033 0.000 1.065 143 M CA 2.113 57.386 55.300 -0.045 0.000 1.114 143 M CB -0.633 31.941 32.600 -0.043 0.000 1.361 143 M HN 0.407 nan 8.290 nan 0.000 0.408 144 A N -0.078 122.726 122.820 -0.027 0.000 1.908 144 A HA -0.265 4.056 4.320 0.001 0.000 0.218 144 A C 2.002 179.576 177.584 -0.016 0.000 1.181 144 A CA 2.057 54.082 52.037 -0.020 0.000 0.627 144 A CB -0.867 18.123 19.000 -0.017 0.000 0.818 144 A HN 0.603 nan 8.150 nan 0.000 0.445 145 Q N -0.383 119.407 119.800 -0.016 0.000 2.046 145 Q HA -0.170 4.170 4.340 0.001 0.000 0.200 145 Q C 2.021 178.013 176.000 -0.012 0.000 0.975 145 Q CA 1.823 57.619 55.803 -0.012 0.000 0.836 145 Q CB -0.136 28.594 28.738 -0.013 0.000 0.896 145 Q HN 0.644 nan 8.270 nan 0.000 0.428 146 K N -0.308 120.079 120.400 -0.021 0.000 2.147 146 K HA -0.097 4.223 4.320 0.001 0.000 0.205 146 K C 1.987 178.577 176.600 -0.016 0.000 1.049 146 K CA 0.862 57.136 56.287 -0.022 0.000 0.936 146 K CB -0.084 32.392 32.500 -0.039 0.000 0.722 146 K HN 0.277 nan 8.250 nan 0.000 0.446 147 A N 0.821 123.632 122.820 -0.016 0.000 1.933 147 A HA -0.115 4.206 4.320 0.001 0.000 0.218 147 A C 2.263 179.851 177.584 0.007 0.000 1.175 147 A CA 1.295 53.327 52.037 -0.009 0.000 0.628 147 A CB -0.468 18.525 19.000 -0.012 0.000 0.814 147 A HN 0.072 nan 8.150 nan 0.000 0.444 148 V N -0.017 119.901 119.914 0.006 0.000 2.427 148 V HA -0.241 3.880 4.120 0.001 0.000 0.248 148 V C 2.358 178.467 176.094 0.024 0.000 1.051 148 V CA 2.157 64.466 62.300 0.014 0.000 1.048 148 V CB -0.809 31.019 31.823 0.009 0.000 0.666 148 V HN 0.628 nan 8.190 nan 0.000 0.456 149 E N -0.019 120.192 120.200 0.018 0.000 2.051 149 E HA -0.208 4.142 4.350 0.001 0.000 0.192 149 E C 2.318 178.948 176.600 0.051 0.000 0.991 149 E CA 1.093 57.508 56.400 0.025 0.000 0.799 149 E CB -0.113 29.594 29.700 0.013 0.000 0.748 149 E HN 0.409 nan 8.360 nan 0.000 0.449 150 K N 0.493 120.921 120.400 0.047 0.000 2.097 150 K HA -0.083 4.238 4.320 0.001 0.000 0.206 150 K C 2.200 178.938 176.600 0.231 0.000 1.049 150 K CA 0.667 57.014 56.287 0.100 0.000 0.933 150 K CB -0.692 31.773 32.500 -0.058 0.000 0.717 150 K HN 0.067 nan 8.250 nan 0.000 0.442 151 V N 1.758 121.754 119.914 0.137 0.000 2.407 151 V HA -0.198 3.922 4.120 0.001 0.000 0.248 151 V C 2.483 178.631 176.094 0.090 0.000 1.055 151 V CA 1.578 63.955 62.300 0.128 0.000 1.049 151 V CB -0.397 31.470 31.823 0.073 0.000 0.662 151 V HN 0.352 nan 8.190 nan 0.000 0.455 152 K N -0.495 119.946 120.400 0.069 0.000 2.211 152 K HA -0.118 4.203 4.320 0.001 0.000 0.203 152 K C 1.871 178.489 176.600 0.030 0.000 1.050 152 K CA 0.908 57.218 56.287 0.038 0.000 0.945 152 K CB -0.048 32.470 32.500 0.029 0.000 0.732 152 K HN 0.278 nan 8.250 nan 0.000 0.451 153 L N -0.248 121.020 121.223 0.074 0.000 2.465 153 L HA 0.049 4.389 4.340 0.001 0.000 0.224 153 L C 1.298 178.110 176.870 -0.096 0.000 1.145 153 L CA 1.693 56.558 54.840 0.043 0.000 0.834 153 L CB 0.215 42.386 42.059 0.188 0.000 0.944 153 L HN 0.512 nan 8.230 nan 0.000 0.451 154 G N -2.658 106.098 108.800 -0.073 0.000 2.192 154 G HA2 -0.238 3.722 3.960 0.001 0.000 0.193 154 G HA3 -0.238 3.722 3.960 0.001 0.000 0.193 154 G C 0.195 174.946 174.900 -0.249 0.000 0.999 154 G CA -0.530 44.458 45.100 -0.187 0.000 0.659 154 G HN 0.109 nan 8.290 nan 0.000 0.503 155 F N 1.831 121.767 119.950 -0.022 0.000 2.467 155 F HA 0.451 4.979 4.527 0.001 0.000 0.362 155 F C 1.070 176.874 175.800 0.007 0.000 1.090 155 F CA -0.241 57.757 58.000 -0.003 0.000 1.202 155 F CB 1.103 40.105 39.000 0.004 0.000 1.113 155 F HN -0.093 nan 8.300 nan 0.000 0.541 156 D N 1.091 121.582 120.400 0.152 0.000 2.379 156 D HA 0.057 4.698 4.640 0.001 0.000 0.208 156 D C 0.094 176.462 176.300 0.113 0.000 1.065 156 D CA 0.673 54.734 54.000 0.102 0.000 0.848 156 D CB 0.495 41.328 40.800 0.056 0.000 0.949 156 D HN 0.368 nan 8.370 nan 0.000 0.509 157 T N 0.981 115.631 114.554 0.159 0.000 2.881 157 T HA 0.510 4.860 4.350 0.001 0.000 0.291 157 T C -0.221 174.551 174.700 0.120 0.000 0.990 157 T CA -0.529 61.645 62.100 0.123 0.000 0.976 157 T CB 1.789 70.726 68.868 0.114 0.000 0.970 157 T HN -0.149 nan 8.240 nan 0.000 0.438 158 L N 2.808 124.073 121.223 0.069 0.000 2.341 158 L HA 0.596 4.937 4.340 0.001 0.000 0.278 158 L C 0.075 176.961 176.870 0.027 0.000 1.005 158 L CA -1.027 53.832 54.840 0.032 0.000 0.818 158 L CB 2.023 44.092 42.059 0.016 0.000 1.259 158 L HN 0.416 nan 8.230 nan 0.000 0.418 159 K N 4.211 124.622 120.400 0.018 0.000 2.264 159 K HA 0.518 4.838 4.320 0.001 0.000 0.277 159 K C -0.892 175.723 176.600 0.024 0.000 1.067 159 K CA -0.375 55.925 56.287 0.022 0.000 0.900 159 K CB 0.695 33.207 32.500 0.019 0.000 1.124 159 K HN 0.525 nan 8.250 nan 0.000 0.469 160 I N 5.236 125.816 120.570 0.017 0.000 2.304 160 I HA 0.185 4.355 4.170 0.001 0.000 0.291 160 I C 0.192 176.310 176.117 0.002 0.000 1.018 160 I CA -0.835 60.473 61.300 0.012 0.000 1.260 160 I CB 1.113 39.120 38.000 0.011 0.000 1.390 160 I HN 0.353 nan 8.210 nan 0.000 0.475 161 K N 6.427 126.830 120.400 0.005 0.000 2.249 161 K HA 0.537 4.857 4.320 0.001 0.000 0.280 161 K C -0.326 176.252 176.600 -0.036 0.000 1.033 161 K CA -0.237 56.038 56.287 -0.019 0.000 0.946 161 K CB 1.947 34.455 32.500 0.012 0.000 1.005 161 K HN 0.541 nan 8.250 nan 0.000 0.469 162 V N -2.346 117.519 119.914 -0.080 0.000 3.182 162 V HA 0.921 5.041 4.120 0.001 0.000 0.308 162 V C 0.392 176.409 176.094 -0.128 0.000 1.240 162 V CA -0.338 61.936 62.300 -0.043 0.000 1.063 162 V CB 1.845 33.704 31.823 0.060 0.000 1.076 162 V HN 0.808 nan 8.190 nan 0.000 0.446 163 G N 0.064 108.859 108.800 -0.009 0.000 2.363 163 G HA2 -0.001 3.960 3.960 0.001 0.000 0.213 163 G HA3 -0.001 3.960 3.960 0.001 0.000 0.213 163 G C 0.354 175.287 174.900 0.055 0.000 1.028 163 G CA 0.719 45.788 45.100 -0.051 0.000 0.822 163 G HN 1.828 nan 8.290 nan 0.000 0.536 164 T N -1.979 112.636 114.554 0.101 0.000 3.069 164 T HA 0.571 4.922 4.350 0.001 0.000 0.252 164 T C 1.044 175.804 174.700 0.100 0.000 1.053 164 T CA 0.648 62.791 62.100 0.071 0.000 0.964 164 T CB 1.364 70.254 68.868 0.037 0.000 1.005 164 T HN 1.949 nan 8.240 nan 0.000 0.532 165 G N 1.395 110.297 108.800 0.171 0.000 2.277 165 G HA2 0.243 4.203 3.960 0.001 0.000 0.272 165 G HA3 0.243 4.203 3.960 0.001 0.000 0.272 165 G C 0.287 175.242 174.900 0.092 0.000 1.692 165 G CA -0.404 44.768 45.100 0.119 0.000 0.926 165 G HN 0.488 nan 8.290 nan 0.000 0.720 166 I N -0.572 119.971 120.570 -0.046 0.000 2.335 166 I HA -0.074 4.096 4.170 0.001 0.000 0.251 166 I C 1.943 177.991 176.117 -0.116 0.000 1.129 166 I CA 1.991 63.167 61.300 -0.207 0.000 1.402 166 I CB -0.079 37.660 38.000 -0.434 0.000 1.069 166 I HN 0.550 nan 8.210 nan 0.000 0.424 167 E N 1.938 122.095 120.200 -0.071 0.000 2.017 167 E HA -0.172 4.178 4.350 0.001 0.000 0.193 167 E C 2.279 178.858 176.600 -0.035 0.000 0.997 167 E CA 2.103 58.470 56.400 -0.055 0.000 0.804 167 E CB -0.345 29.333 29.700 -0.037 0.000 0.757 167 E HN 0.578 nan 8.360 nan 0.000 0.448 168 A N 0.641 123.456 122.820 -0.008 0.000 1.930 168 A HA -0.165 4.156 4.320 0.001 0.000 0.217 168 A C 1.842 179.436 177.584 0.016 0.000 1.175 168 A CA 1.759 53.797 52.037 0.002 0.000 0.627 168 A CB -0.632 18.377 19.000 0.014 0.000 0.815 168 A HN 0.253 nan 8.150 nan 0.000 0.443 169 D N 0.229 120.665 120.400 0.061 0.000 2.123 169 D HA -0.136 4.504 4.640 0.001 0.000 0.196 169 D C 1.827 178.154 176.300 0.044 0.000 0.992 169 D CA 1.209 55.280 54.000 0.119 0.000 0.833 169 D CB -0.341 40.659 40.800 0.333 0.000 0.954 169 D HN 0.535 nan 8.370 nan 0.000 0.455 170 I N 1.083 121.636 120.570 -0.030 0.000 2.252 170 I HA -0.228 3.942 4.170 0.001 0.000 0.245 170 I C 2.472 178.510 176.117 -0.131 0.000 1.102 170 I CA 0.919 62.157 61.300 -0.104 0.000 1.385 170 I CB -0.176 37.742 38.000 -0.137 0.000 1.064 170 I HN -0.079 nan 8.210 nan 0.000 0.414 171 A N 0.850 123.618 122.820 -0.088 0.000 1.933 171 A HA -0.184 4.136 4.320 0.001 0.000 0.218 171 A C 2.384 179.924 177.584 -0.072 0.000 1.175 171 A CA 1.313 53.301 52.037 -0.081 0.000 0.628 171 A CB -0.502 18.469 19.000 -0.048 0.000 0.814 171 A HN 0.310 nan 8.150 nan 0.000 0.444 172 R N -0.654 119.818 120.500 -0.047 0.000 2.073 172 R HA -0.099 4.242 4.340 0.001 0.000 0.234 172 R C 2.060 178.329 176.300 -0.052 0.000 1.134 172 R CA 1.585 57.663 56.100 -0.036 0.000 0.952 172 R CB -0.676 29.617 30.300 -0.011 0.000 0.850 172 R HN 0.393 nan 8.270 nan 0.000 0.433 173 V N 1.700 121.573 119.914 -0.068 0.000 2.295 173 V HA -0.260 3.861 4.120 0.001 0.000 0.246 173 V C 2.197 178.204 176.094 -0.144 0.000 1.049 173 V CA 1.756 64.004 62.300 -0.087 0.000 1.024 173 V CB -0.443 31.328 31.823 -0.086 0.000 0.648 173 V HN 0.322 nan 8.190 nan 0.000 0.447 174 K N 0.366 120.609 120.400 -0.261 0.000 2.032 174 K HA -0.173 4.148 4.320 0.001 0.000 0.209 174 K C 2.352 178.919 176.600 -0.055 0.000 1.048 174 K CA 1.590 57.711 56.287 -0.277 0.000 0.927 174 K CB -0.503 31.794 32.500 -0.338 0.000 0.712 174 K HN 0.470 nan 8.250 nan 0.000 0.441 175 A N 1.692 124.479 122.820 -0.055 0.000 1.883 175 A HA -0.176 4.144 4.320 0.001 0.000 0.217 175 A C 2.169 179.740 177.584 -0.021 0.000 1.186 175 A CA 1.453 53.477 52.037 -0.022 0.000 0.624 175 A CB -0.687 18.298 19.000 -0.026 0.000 0.822 175 A HN 0.196 nan 8.150 nan 0.000 0.444 176 I N -1.042 119.508 120.570 -0.033 0.000 2.226 176 I HA -0.267 3.903 4.170 0.001 0.000 0.245 176 I C 2.691 178.780 176.117 -0.047 0.000 1.100 176 I CA 1.798 63.078 61.300 -0.033 0.000 1.374 176 I CB -0.301 37.680 38.000 -0.032 0.000 1.057 176 I HN 0.316 nan 8.210 nan 0.000 0.413 177 R N 1.677 122.144 120.500 -0.055 0.000 2.073 177 R HA -0.178 4.163 4.340 0.001 0.000 0.234 177 R C 2.001 178.217 176.300 -0.140 0.000 1.134 177 R CA 1.774 57.793 56.100 -0.135 0.000 0.952 177 R CB -0.547 29.699 30.300 -0.090 0.000 0.850 177 R HN 0.391 nan 8.270 nan 0.000 0.433 178 E N -0.288 119.895 120.200 -0.029 0.000 2.160 178 E HA -0.170 4.181 4.350 0.001 0.000 0.195 178 E C 1.869 178.467 176.600 -0.004 0.000 0.991 178 E CA 1.242 57.646 56.400 0.007 0.000 0.810 178 E CB -0.193 29.541 29.700 0.057 0.000 0.742 178 E HN 0.506 nan 8.360 nan 0.000 0.466 179 A N 1.159 123.971 122.820 -0.014 0.000 1.929 179 A HA -0.097 4.223 4.320 0.001 0.000 0.216 179 A C 2.437 180.014 177.584 -0.011 0.000 1.176 179 A CA 1.467 53.500 52.037 -0.007 0.000 0.628 179 A CB -0.330 18.665 19.000 -0.009 0.000 0.816 179 A HN 0.234 nan 8.150 nan 0.000 0.444 180 V N -4.105 115.791 119.914 -0.031 0.000 3.565 180 V HA 0.548 4.668 4.120 0.001 0.000 0.260 180 V C 1.125 177.202 176.094 -0.028 0.000 1.231 180 V CA 0.472 62.759 62.300 -0.022 0.000 1.100 180 V CB -1.115 30.695 31.823 -0.021 0.000 0.807 180 V HN 1.702 nan 8.190 nan 0.000 0.454 181 G N 0.382 109.139 108.800 -0.072 0.000 2.796 181 G HA2 -0.219 3.742 3.960 0.001 0.000 0.571 181 G HA3 -0.219 3.742 3.960 0.001 0.000 0.571 181 G C -0.400 174.419 174.900 -0.135 0.000 1.370 181 G CA 0.012 45.089 45.100 -0.038 0.000 0.856 181 G HN 0.328 nan 8.290 nan 0.000 0.538 182 F N 0.227 120.191 119.950 0.023 0.000 2.797 182 F HA 0.212 4.739 4.527 0.001 0.000 0.302 182 F C 1.971 177.785 175.800 0.024 0.000 1.130 182 F CA 0.621 58.634 58.000 0.022 0.000 1.387 182 F CB 0.443 39.446 39.000 0.004 0.000 1.107 182 F HN 0.325 nan 8.300 nan 0.000 0.577 183 D N 0.145 120.634 120.400 0.149 0.000 2.347 183 D HA 0.027 4.667 4.640 0.001 0.000 0.213 183 D C 0.761 177.106 176.300 0.074 0.000 0.985 183 D CA 0.729 54.790 54.000 0.102 0.000 0.879 183 D CB 0.340 41.185 40.800 0.075 0.000 0.919 183 D HN 0.040 nan 8.370 nan 0.000 0.526 184 I N 1.113 121.716 120.570 0.055 0.000 2.385 184 I HA 0.182 4.353 4.170 0.001 0.000 0.294 184 I C 0.593 176.737 176.117 0.045 0.000 0.988 184 I CA -0.739 60.588 61.300 0.045 0.000 1.265 184 I CB 1.184 39.199 38.000 0.026 0.000 1.388 184 I HN -0.371 nan 8.210 nan 0.000 0.480 185 K N 6.300 126.735 120.400 0.057 0.000 2.234 185 K HA 0.561 4.882 4.320 0.001 0.000 0.282 185 K C -0.887 175.742 176.600 0.049 0.000 1.039 185 K CA -0.357 55.966 56.287 0.059 0.000 0.928 185 K CB 1.118 33.656 32.500 0.063 0.000 1.039 185 K HN 0.417 nan 8.250 nan 0.000 0.470 186 L N 4.765 126.015 121.223 0.045 0.000 2.325 186 L HA 0.465 4.806 4.340 0.001 0.000 0.281 186 L C -0.188 176.710 176.870 0.047 0.000 1.004 186 L CA -0.861 54.002 54.840 0.038 0.000 0.823 186 L CB 1.345 43.418 42.059 0.024 0.000 1.236 186 L HN 0.594 nan 8.230 nan 0.000 0.415 187 R N 3.980 124.504 120.500 0.041 0.000 2.562 187 R HA 0.791 5.131 4.340 0.001 0.000 0.298 187 R C -1.289 175.030 176.300 0.032 0.000 0.961 187 R CA -0.855 55.269 56.100 0.040 0.000 0.881 187 R CB 1.586 31.908 30.300 0.036 0.000 1.159 187 R HN 0.450 nan 8.270 nan 0.000 0.450 188 L N 1.476 122.720 121.223 0.035 0.000 2.344 188 L HA 0.489 4.830 4.340 0.001 0.000 0.272 188 L C -0.422 176.432 176.870 -0.028 0.000 1.035 188 L CA -0.904 53.948 54.840 0.020 0.000 0.807 188 L CB 1.399 43.500 42.059 0.069 0.000 1.237 188 L HN 0.690 nan 8.230 nan 0.000 0.442 189 D N 0.621 120.974 120.400 -0.078 0.000 2.479 189 D HA 0.390 5.030 4.640 0.001 0.000 0.246 189 D C -0.056 176.102 176.300 -0.237 0.000 1.336 189 D CA -0.390 53.534 54.000 -0.126 0.000 0.967 189 D CB 2.140 42.897 40.800 -0.071 0.000 1.275 189 D HN 0.567 nan 8.370 nan 0.000 0.577 190 A N 3.485 126.060 122.820 -0.409 0.000 2.275 190 A HA 0.143 4.463 4.320 0.001 0.000 0.212 190 A C 0.803 178.127 177.584 -0.432 0.000 1.201 190 A CA -0.047 51.602 52.037 -0.645 0.000 0.843 190 A CB -0.660 17.508 19.000 -1.386 0.000 0.873 190 A HN 0.756 nan 8.150 nan 0.000 0.492 191 N N 0.325 118.862 118.700 -0.273 0.000 2.686 191 N HA -0.270 4.471 4.740 0.001 0.000 0.261 191 N C 0.030 175.424 175.510 -0.194 0.000 1.001 191 N CA 0.854 53.787 53.050 -0.195 0.000 0.764 191 N CB -1.196 37.177 38.487 -0.190 0.000 0.898 191 N HN 0.687 nan 8.380 nan 0.000 0.544 192 Q N -4.296 115.392 119.800 -0.187 0.000 2.362 192 Q HA -0.346 3.995 4.340 0.001 0.000 0.220 192 Q C 1.241 177.161 176.000 -0.132 0.000 0.713 192 Q CA 1.010 56.736 55.803 -0.127 0.000 1.345 192 Q CB -1.624 27.072 28.738 -0.070 0.000 1.570 192 Q HN 0.706 nan 8.270 nan 0.000 0.701 193 A N -0.398 122.272 122.820 -0.250 0.000 2.067 193 A HA -0.064 4.257 4.320 0.001 0.000 0.219 193 A C 0.405 178.020 177.584 0.052 0.000 1.158 193 A CA 0.770 52.707 52.037 -0.167 0.000 0.661 193 A CB -0.015 18.831 19.000 -0.256 0.000 0.801 193 A HN 0.406 nan 8.150 nan 0.000 0.452 194 W N 0.243 121.543 121.300 -0.000 0.000 2.516 194 W HA 0.495 5.156 4.660 0.001 0.000 0.343 194 W C 0.475 177.003 176.519 0.014 0.000 1.094 194 W CA -0.694 56.655 57.345 0.007 0.000 1.250 194 W CB -0.037 29.430 29.460 0.012 0.000 1.308 194 W HN 0.150 nan 8.180 nan 0.000 0.588 195 T N -1.337 113.369 114.554 0.253 0.000 2.849 195 T HA 0.202 4.553 4.350 0.001 0.000 0.284 195 T C -1.758 173.046 174.700 0.174 0.000 1.004 195 T CA -1.315 60.873 62.100 0.147 0.000 1.021 195 T CB 1.579 70.496 68.868 0.081 0.000 1.013 195 T HN 0.014 nan 8.240 nan 0.000 0.527 196 P HA -0.083 nan 4.420 nan 0.000 0.216 196 P C 1.470 178.937 177.300 0.279 0.000 1.153 196 P CA 1.304 64.546 63.100 0.237 0.000 0.858 196 P CB 0.098 31.909 31.700 0.185 0.000 0.789 197 K N -0.875 119.633 120.400 0.181 0.000 2.062 197 K HA -0.112 4.208 4.320 0.001 0.000 0.205 197 K C 1.695 178.327 176.600 0.053 0.000 1.051 197 K CA 1.343 57.727 56.287 0.162 0.000 0.941 197 K CB -0.556 31.992 32.500 0.081 0.000 0.719 197 K HN 0.079 nan 8.250 nan 0.000 0.440 198 D N 0.789 121.190 120.400 0.003 0.000 2.178 198 D HA -0.107 4.533 4.640 0.001 0.000 0.201 198 D C 1.746 177.897 176.300 -0.248 0.000 0.980 198 D CA 1.039 54.958 54.000 -0.135 0.000 0.842 198 D CB -0.107 40.603 40.800 -0.151 0.000 0.948 198 D HN 0.179 nan 8.370 nan 0.000 0.472 199 A N 0.406 123.201 122.820 -0.042 0.000 1.865 199 A HA -0.173 4.147 4.320 0.001 0.000 0.217 199 A C 2.526 180.086 177.584 -0.041 0.000 1.191 199 A CA 1.523 53.594 52.037 0.056 0.000 0.623 199 A CB -0.889 18.302 19.000 0.318 0.000 0.826 199 A HN 0.149 nan 8.150 nan 0.000 0.444 200 V N 0.400 120.315 119.914 0.003 0.000 2.332 200 V HA -0.300 3.821 4.120 0.001 0.000 0.248 200 V C 2.571 178.621 176.094 -0.073 0.000 1.055 200 V CA 2.478 64.758 62.300 -0.034 0.000 1.038 200 V CB -0.704 31.099 31.823 -0.034 0.000 0.651 200 V HN 0.699 nan 8.190 nan 0.000 0.450 201 K N 0.162 120.503 120.400 -0.098 0.000 2.009 201 K HA -0.218 4.102 4.320 0.001 0.000 0.210 201 K C 2.219 178.714 176.600 -0.174 0.000 1.049 201 K CA 1.763 57.977 56.287 -0.121 0.000 0.929 201 K CB -0.371 32.050 32.500 -0.130 0.000 0.714 201 K HN 0.417 nan 8.250 nan 0.000 0.440 202 A N 1.521 124.152 122.820 -0.315 0.000 1.858 202 A HA -0.153 4.167 4.320 0.001 0.000 0.216 202 A C 2.140 179.612 177.584 -0.187 0.000 1.190 202 A CA 1.720 53.535 52.037 -0.371 0.000 0.617 202 A CB -0.709 17.791 19.000 -0.835 0.000 0.827 202 A HN 0.380 nan 8.150 nan 0.000 0.443 203 I N -0.346 120.149 120.570 -0.125 0.000 2.194 203 I HA -0.361 3.809 4.170 0.001 0.000 0.246 203 I C 2.763 178.881 176.117 0.002 0.000 1.093 203 I CA 1.764 63.061 61.300 -0.005 0.000 1.355 203 I CB -0.478 37.544 38.000 0.037 0.000 1.046 203 I HN 0.480 nan 8.210 nan 0.000 0.413 204 Q N 0.369 120.155 119.800 -0.023 0.000 2.172 204 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 204 Q C 2.407 178.416 176.000 0.015 0.000 0.964 204 Q CA 1.358 57.159 55.803 -0.002 0.000 0.855 204 Q CB -0.181 28.546 28.738 -0.018 0.000 0.918 204 Q HN 0.576 nan 8.270 nan 0.000 0.444 205 A N 0.383 123.194 122.820 -0.015 0.000 2.121 205 A HA -0.071 4.250 4.320 0.001 0.000 0.218 205 A C 1.454 179.071 177.584 0.056 0.000 1.154 205 A CA 0.826 52.863 52.037 -0.000 0.000 0.679 205 A CB 0.110 19.072 19.000 -0.063 0.000 0.795 205 A HN 0.191 nan 8.150 nan 0.000 0.458 206 L N -0.947 120.316 121.223 0.066 0.000 2.818 206 L HA 0.295 4.635 4.340 0.001 0.000 0.243 206 L C 2.206 179.246 176.870 0.282 0.000 1.185 206 L CA 0.747 55.690 54.840 0.172 0.000 0.988 206 L CB -1.290 40.806 42.059 0.061 0.000 1.292 206 L HN 0.374 nan 8.230 nan 0.000 0.519 207 A N -0.030 122.906 122.820 0.193 0.000 1.940 207 A HA -0.185 4.136 4.320 0.001 0.000 0.219 207 A C 1.589 179.255 177.584 0.137 0.000 1.176 207 A CA 1.771 53.889 52.037 0.135 0.000 0.631 207 A CB -0.195 18.852 19.000 0.078 0.000 0.814 207 A HN 0.336 nan 8.150 nan 0.000 0.446 208 D N -2.074 118.412 120.400 0.143 0.000 2.328 208 D HA 0.096 4.736 4.640 0.001 0.000 0.226 208 D C 0.194 176.403 176.300 -0.151 0.000 1.066 208 D CA 0.457 54.431 54.000 -0.045 0.000 0.861 208 D CB -0.152 40.549 40.800 -0.165 0.000 0.912 208 D HN 0.667 nan 8.370 nan 0.000 0.521 209 Y N 0.257 120.667 120.300 0.184 0.000 2.507 209 Y HA 0.134 4.684 4.550 0.001 0.000 0.254 209 Y C 0.588 176.613 175.900 0.207 0.000 1.171 209 Y CA -0.345 57.878 58.100 0.205 0.000 1.238 209 Y CB 0.214 38.712 38.460 0.064 0.000 1.148 209 Y HN -0.141 nan 8.280 nan 0.000 0.525 210 Q N 1.590 121.571 119.800 0.302 0.000 2.454 210 Q HA -0.184 4.156 4.340 0.001 0.000 0.341 210 Q C -1.203 174.898 176.000 0.168 0.000 1.437 210 Q CA -0.221 55.724 55.803 0.236 0.000 0.935 210 Q CB -0.925 28.025 28.738 0.353 0.000 1.164 210 Q HN 0.264 nan 8.270 nan 0.000 0.373 211 I N 2.240 122.897 120.570 0.145 0.000 2.396 211 I HA -0.006 4.165 4.170 0.001 0.000 0.289 211 I C 1.636 177.807 176.117 0.090 0.000 1.056 211 I CA 0.584 61.951 61.300 0.111 0.000 1.365 211 I CB 1.078 39.145 38.000 0.112 0.000 1.407 211 I HN 0.587 nan 8.210 nan 0.000 0.509 212 E N 6.681 126.927 120.200 0.077 0.000 2.047 212 E HA -0.118 4.232 4.350 0.001 0.000 0.191 212 E C -0.291 176.344 176.600 0.057 0.000 0.987 212 E CA 1.160 57.598 56.400 0.064 0.000 0.799 212 E CB 0.411 30.146 29.700 0.058 0.000 0.752 212 E HN 0.593 nan 8.360 nan 0.000 0.449 213 L N -3.703 117.554 121.223 0.057 0.000 2.869 213 L HA 0.496 4.837 4.340 0.001 0.000 0.265 213 L C -1.446 175.458 176.870 0.057 0.000 1.011 213 L CA -1.130 53.742 54.840 0.052 0.000 0.913 213 L CB 1.816 43.899 42.059 0.040 0.000 1.490 213 L HN -0.308 nan 8.230 nan 0.000 0.410 214 V N 0.599 120.548 119.914 0.058 0.000 2.483 214 V HA 0.531 4.652 4.120 0.001 0.000 0.297 214 V C -0.385 175.724 176.094 0.024 0.000 1.027 214 V CA -0.306 62.029 62.300 0.059 0.000 0.855 214 V CB 1.407 33.303 31.823 0.121 0.000 0.995 214 V HN 0.878 nan 8.190 nan 0.000 0.424 215 E N 3.067 123.260 120.200 -0.013 0.000 2.249 215 E HA 0.331 4.681 4.350 0.001 0.000 0.280 215 E C -0.068 176.495 176.600 -0.062 0.000 1.016 215 E CA -0.668 55.716 56.400 -0.026 0.000 0.830 215 E CB 0.777 30.459 29.700 -0.030 0.000 1.081 215 E HN 0.637 nan 8.360 nan 0.000 0.395 216 Q N 3.920 123.700 119.800 -0.033 0.000 2.394 216 Q HA -0.173 4.168 4.340 0.001 0.000 0.369 216 Q C -1.971 173.972 176.000 -0.096 0.000 1.312 216 Q CA 0.590 56.369 55.803 -0.041 0.000 1.155 216 Q CB -0.099 28.617 28.738 -0.036 0.000 1.311 216 Q HN 0.458 nan 8.270 nan 0.000 0.315 217 P HA -0.086 nan 4.420 nan 0.000 0.221 217 P C 0.418 177.721 177.300 0.004 0.000 1.150 217 P CA 1.463 64.536 63.100 -0.045 0.000 0.800 217 P CB 0.140 31.948 31.700 0.179 0.000 0.787 218 V N -4.554 115.380 119.914 0.034 0.000 3.158 218 V HA 0.539 4.659 4.120 0.001 0.000 0.315 218 V C 0.071 176.172 176.094 0.011 0.000 1.148 218 V CA -1.684 60.646 62.300 0.050 0.000 1.042 218 V CB 1.306 33.181 31.823 0.088 0.000 1.101 218 V HN -0.325 nan 8.190 nan 0.000 0.448 219 K N 1.569 121.977 120.400 0.014 0.000 2.561 219 K HA 0.014 4.334 4.320 0.001 0.000 0.280 219 K C 1.676 178.275 176.600 -0.002 0.000 0.975 219 K CA 0.814 57.101 56.287 0.000 0.000 1.024 219 K CB 0.485 32.987 32.500 0.002 0.000 0.883 219 K HN 0.915 nan 8.250 nan 0.000 0.496 220 R N 2.545 123.041 120.500 -0.008 0.000 2.117 220 R HA -0.151 4.189 4.340 0.001 0.000 0.243 220 R C 1.100 177.376 176.300 -0.039 0.000 1.143 220 R CA 1.107 57.197 56.100 -0.016 0.000 0.968 220 R CB -0.084 30.205 30.300 -0.018 0.000 0.863 220 R HN 0.343 nan 8.270 nan 0.000 0.444 221 R N 0.742 121.216 120.500 -0.043 0.000 2.275 221 R HA 0.022 4.362 4.340 0.001 0.000 0.199 221 R C 0.205 176.488 176.300 -0.028 0.000 0.989 221 R CA 0.424 56.494 56.100 -0.050 0.000 1.016 221 R CB -0.412 29.855 30.300 -0.055 0.000 0.918 221 R HN 0.243 nan 8.270 nan 0.000 0.473 222 D N 1.644 122.037 120.400 -0.012 0.000 2.688 222 D HA 0.046 4.686 4.640 0.001 0.000 0.228 222 D C 1.175 177.482 176.300 0.012 0.000 1.116 222 D CA -0.010 53.991 54.000 0.001 0.000 1.023 222 D CB -0.133 40.675 40.800 0.013 0.000 1.100 222 D HN 0.069 nan 8.370 nan 0.000 0.487 223 L N 0.698 121.923 121.223 0.004 0.000 2.201 223 L HA -0.093 4.247 4.340 0.001 0.000 0.212 223 L C 2.084 178.972 176.870 0.030 0.000 1.105 223 L CA 0.816 55.664 54.840 0.013 0.000 0.775 223 L CB -0.090 41.970 42.059 0.001 0.000 0.913 223 L HN 0.275 nan 8.230 nan 0.000 0.440 224 E N 0.145 120.360 120.200 0.024 0.000 2.107 224 E HA -0.128 4.223 4.350 0.001 0.000 0.191 224 E C 2.245 178.886 176.600 0.068 0.000 0.982 224 E CA 0.997 57.418 56.400 0.035 0.000 0.809 224 E CB -0.180 29.525 29.700 0.008 0.000 0.756 224 E HN 0.535 nan 8.360 nan 0.000 0.459 225 G N 1.280 110.114 108.800 0.056 0.000 2.421 225 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 225 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 225 G C 1.539 176.534 174.900 0.158 0.000 1.143 225 G CA 0.207 45.366 45.100 0.098 0.000 0.784 225 G HN 0.109 nan 8.290 nan 0.000 0.541 226 L N 0.753 122.039 121.223 0.104 0.000 2.056 226 L HA 0.167 4.507 4.340 0.001 0.000 0.207 226 L C 2.592 179.520 176.870 0.097 0.000 1.078 226 L CA 2.166 57.063 54.840 0.094 0.000 0.749 226 L CB -0.517 41.577 42.059 0.058 0.000 0.901 226 L HN 0.226 nan 8.230 nan 0.000 0.433 227 K N -1.838 118.619 120.400 0.094 0.000 2.097 227 K HA -0.270 4.051 4.320 0.001 0.000 0.206 227 K C 2.274 178.941 176.600 0.111 0.000 1.049 227 K CA 1.642 57.979 56.287 0.083 0.000 0.933 227 K CB -0.434 32.109 32.500 0.072 0.000 0.717 227 K HN 0.403 nan 8.250 nan 0.000 0.442 228 Y N 1.215 121.528 120.300 0.022 0.000 2.128 228 Y HA -0.265 4.285 4.550 0.001 0.000 0.284 228 Y C 1.829 177.746 175.900 0.029 0.000 1.154 228 Y CA 1.673 59.786 58.100 0.022 0.000 1.149 228 Y CB -0.488 37.985 38.460 0.022 0.000 0.976 228 Y HN -0.155 nan 8.280 nan 0.000 0.505 229 V N -0.299 119.635 119.914 0.034 0.000 2.287 229 V HA -0.370 3.750 4.120 0.001 0.000 0.248 229 V C 2.316 178.363 176.094 -0.078 0.000 1.053 229 V CA 2.548 64.814 62.300 -0.055 0.000 1.027 229 V CB -1.328 30.544 31.823 0.082 0.000 0.646 229 V HN 0.495 nan 8.190 nan 0.000 0.447 230 T N 0.613 115.158 114.554 -0.016 0.000 2.759 230 T HA -0.173 4.177 4.350 0.001 0.000 0.269 230 T C 1.881 176.557 174.700 -0.040 0.000 1.042 230 T CA 1.962 64.054 62.100 -0.012 0.000 1.140 230 T CB -0.334 68.542 68.868 0.013 0.000 0.864 230 T HN 0.729 nan 8.240 nan 0.000 0.455 231 S N 0.176 115.838 115.700 -0.063 0.000 2.593 231 S HA 0.122 4.593 4.470 0.001 0.000 0.217 231 S C 1.665 176.191 174.600 -0.123 0.000 0.966 231 S CA -0.041 58.119 58.200 -0.066 0.000 0.914 231 S CB 0.029 63.210 63.200 -0.031 0.000 0.776 231 S HN 0.240 nan 8.310 nan 0.000 0.523 232 Q N 0.939 120.615 119.800 -0.207 0.000 2.317 232 Q HA 0.318 4.659 4.340 0.001 0.000 0.220 232 Q C 0.526 176.442 176.000 -0.141 0.000 0.873 232 Q CA 0.307 55.964 55.803 -0.243 0.000 0.936 232 Q CB 1.286 29.724 28.738 -0.500 0.000 1.105 232 Q HN 0.674 nan 8.270 nan 0.000 0.520 233 V N -1.940 117.917 119.914 -0.095 0.000 2.914 233 V HA 0.489 4.610 4.120 0.001 0.000 0.314 233 V C 0.579 176.659 176.094 -0.023 0.000 1.084 233 V CA -0.932 61.339 62.300 -0.047 0.000 0.963 233 V CB 2.064 33.870 31.823 -0.027 0.000 1.025 233 V HN -0.028 nan 8.190 nan 0.000 0.432 234 N N 1.075 119.770 118.700 -0.008 0.000 2.463 234 N HA -0.010 4.730 4.740 0.001 0.000 0.181 234 N C 0.520 176.038 175.510 0.014 0.000 1.078 234 N CA 0.418 53.469 53.050 0.002 0.000 0.902 234 N CB 0.258 38.748 38.487 0.005 0.000 0.970 234 N HN 0.863 nan 8.380 nan 0.000 0.451 235 T N 1.033 115.599 114.554 0.021 0.000 2.901 235 T HA 0.060 4.411 4.350 0.001 0.000 0.301 235 T C 0.007 174.726 174.700 0.033 0.000 1.012 235 T CA 0.131 62.252 62.100 0.036 0.000 1.135 235 T CB 1.076 69.974 68.868 0.051 0.000 0.936 235 T HN 0.020 nan 8.240 nan 0.000 0.539 236 T N 4.994 119.569 114.554 0.036 0.000 2.902 236 T HA 0.171 4.521 4.350 0.001 0.000 0.301 236 T C 0.249 174.971 174.700 0.036 0.000 1.012 236 T CA -0.191 61.928 62.100 0.032 0.000 1.151 236 T CB -0.044 68.843 68.868 0.032 0.000 0.946 236 T HN 0.259 nan 8.240 nan 0.000 0.542 237 I N 3.829 124.418 120.570 0.032 0.000 2.404 237 I HA 0.411 4.581 4.170 0.001 0.000 0.293 237 I C 0.031 176.165 176.117 0.029 0.000 0.992 237 I CA -0.776 60.545 61.300 0.036 0.000 1.149 237 I CB 1.526 39.548 38.000 0.037 0.000 1.315 237 I HN 0.638 nan 8.210 nan 0.000 0.446 238 M N 5.146 124.762 119.600 0.026 0.000 2.364 238 M HA 0.710 5.190 4.480 0.001 0.000 0.334 238 M C -0.729 175.584 176.300 0.021 0.000 1.107 238 M CA -0.547 54.766 55.300 0.022 0.000 0.988 238 M CB 1.991 34.601 32.600 0.017 0.000 1.673 238 M HN 0.695 nan 8.290 nan 0.000 0.441 239 A N 3.005 125.840 122.820 0.026 0.000 2.306 239 A HA 0.481 4.801 4.320 0.001 0.000 0.314 239 A C -0.557 177.052 177.584 0.041 0.000 1.164 239 A CA -0.416 51.641 52.037 0.033 0.000 0.822 239 A CB 0.898 19.920 19.000 0.037 0.000 1.130 239 A HN 0.954 nan 8.150 nan 0.000 0.496 240 D N 0.463 120.893 120.400 0.051 0.000 3.000 240 D HA 0.033 4.673 4.640 0.001 0.000 0.190 240 D C 1.233 177.614 176.300 0.136 0.000 1.503 240 D CA 0.466 54.506 54.000 0.067 0.000 1.496 240 D CB -0.261 40.561 40.800 0.036 0.000 1.163 240 D HN 0.420 nan 8.370 nan 0.000 0.231 241 E N 0.160 120.446 120.200 0.143 0.000 2.267 241 E HA -0.022 4.328 4.350 0.001 0.000 0.197 241 E C 1.815 178.549 176.600 0.223 0.000 0.998 241 E CA 0.935 57.497 56.400 0.269 0.000 0.830 241 E CB -0.114 29.699 29.700 0.189 0.000 0.751 241 E HN 0.043 nan 8.360 nan 0.000 0.491 242 S N -0.774 114.990 115.700 0.106 0.000 2.555 242 S HA -0.012 4.458 4.470 0.001 0.000 0.230 242 S C 0.291 174.923 174.600 0.055 0.000 0.978 242 S CA 0.176 58.397 58.200 0.035 0.000 0.934 242 S CB -0.001 63.213 63.200 0.023 0.000 0.766 242 S HN 0.322 nan 8.310 nan 0.000 0.533 243 C N 1.334 120.730 119.300 0.161 0.000 2.534 243 C HA 0.525 4.985 4.460 0.001 0.000 0.309 243 C C 0.654 175.859 174.990 0.358 0.000 1.072 243 C CA -0.918 58.208 59.018 0.181 0.000 1.441 243 C CB -1.467 26.338 27.740 0.108 0.000 1.906 243 C HN 0.390 nan 8.230 nan 0.000 0.429 244 F N 2.306 122.284 119.950 0.047 0.000 2.220 244 F HA 0.198 4.725 4.527 -0.000 0.000 0.290 244 F C 1.418 177.259 175.800 0.067 0.000 1.080 244 F CA 1.051 59.097 58.000 0.077 0.000 1.318 244 F CB -0.161 38.914 39.000 0.125 0.000 1.063 244 F HN 0.633 nan 8.300 nan 0.000 0.498 245 D N -2.115 118.446 120.400 0.268 0.000 2.758 245 D HA 0.471 5.111 4.640 0.001 0.000 0.279 245 D C 0.967 177.318 176.300 0.085 0.000 1.111 245 D CA -0.137 53.954 54.000 0.151 0.000 1.109 245 D CB 0.258 41.154 40.800 0.161 0.000 1.428 245 D HN -0.037 nan 8.370 nan 0.000 0.586 246 A N -0.682 122.167 122.820 0.049 0.000 1.940 246 A HA -0.224 4.097 4.320 0.001 0.000 0.219 246 A C 1.945 179.543 177.584 0.024 0.000 1.176 246 A CA 1.769 53.818 52.037 0.020 0.000 0.631 246 A CB -0.954 18.043 19.000 -0.005 0.000 0.814 246 A HN 0.577 nan 8.150 nan 0.000 0.446 247 Q N -0.518 119.303 119.800 0.035 0.000 2.079 247 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 247 Q C 1.432 177.444 176.000 0.019 0.000 0.974 247 Q CA 1.409 57.227 55.803 0.025 0.000 0.840 247 Q CB -0.276 28.479 28.738 0.028 0.000 0.898 247 Q HN 0.588 nan 8.270 nan 0.000 0.430 248 D N 0.672 121.090 120.400 0.031 0.000 2.144 248 D HA -0.116 4.524 4.640 0.001 0.000 0.199 248 D C 1.794 178.107 176.300 0.022 0.000 0.984 248 D CA 1.291 55.302 54.000 0.019 0.000 0.834 248 D CB -0.195 40.627 40.800 0.036 0.000 0.955 248 D HN 0.247 nan 8.370 nan 0.000 0.465 249 A N 0.750 123.589 122.820 0.030 0.000 1.902 249 A HA -0.153 4.168 4.320 0.001 0.000 0.217 249 A C 2.137 179.728 177.584 0.012 0.000 1.181 249 A CA 0.988 53.038 52.037 0.022 0.000 0.623 249 A CB -0.740 18.271 19.000 0.019 0.000 0.818 249 A HN 0.225 nan 8.150 nan 0.000 0.443 250 L N 0.176 121.404 121.223 0.009 0.000 2.046 250 L HA -0.167 4.174 4.340 0.001 0.000 0.208 250 L C 2.315 179.188 176.870 0.004 0.000 1.077 250 L CA 2.651 57.494 54.840 0.004 0.000 0.747 250 L CB -0.720 41.341 42.059 0.003 0.000 0.896 250 L HN 0.642 nan 8.230 nan 0.000 0.432 251 E N -0.798 119.404 120.200 0.003 0.000 2.077 251 E HA -0.228 4.123 4.350 0.001 0.000 0.193 251 E C 2.218 178.820 176.600 0.003 0.000 0.989 251 E CA 1.444 57.844 56.400 0.000 0.000 0.800 251 E CB -0.169 29.527 29.700 -0.006 0.000 0.746 251 E HN 0.582 nan 8.360 nan 0.000 0.452 252 L N 0.609 121.836 121.223 0.006 0.000 2.056 252 L HA -0.138 4.203 4.340 0.001 0.000 0.207 252 L C 2.771 179.647 176.870 0.010 0.000 1.078 252 L CA 1.109 55.955 54.840 0.010 0.000 0.749 252 L CB -0.682 41.386 42.059 0.015 0.000 0.901 252 L HN 0.217 nan 8.230 nan 0.000 0.433 253 V N -1.691 118.228 119.914 0.008 0.000 2.295 253 V HA -0.286 3.834 4.120 0.001 0.000 0.246 253 V C 2.498 178.595 176.094 0.006 0.000 1.049 253 V CA 2.034 64.338 62.300 0.006 0.000 1.024 253 V CB -0.835 30.991 31.823 0.004 0.000 0.648 253 V HN 0.432 nan 8.190 nan 0.000 0.447 254 K N 0.548 120.951 120.400 0.005 0.000 2.103 254 K HA -0.261 4.059 4.320 0.001 0.000 0.207 254 K C 2.271 178.874 176.600 0.006 0.000 1.048 254 K CA 2.226 58.516 56.287 0.005 0.000 0.930 254 K CB -0.156 32.346 32.500 0.003 0.000 0.716 254 K HN 0.497 nan 8.250 nan 0.000 0.444 255 K N -1.061 119.344 120.400 0.008 0.000 2.361 255 K HA 0.067 4.387 4.320 0.001 0.000 0.196 255 K C 0.463 177.072 176.600 0.014 0.000 1.039 255 K CA 0.826 57.120 56.287 0.011 0.000 1.001 255 K CB 0.538 33.045 32.500 0.012 0.000 0.795 255 K HN 0.384 nan 8.250 nan 0.000 0.495 256 G N 0.528 109.336 108.800 0.013 0.000 2.198 256 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 256 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 256 G C 0.619 175.530 174.900 0.018 0.000 1.042 256 G CA 0.691 45.799 45.100 0.014 0.000 0.791 256 G HN 0.339 nan 8.290 nan 0.000 0.502 257 T N -1.370 113.196 114.554 0.020 0.000 2.821 257 T HA 0.228 4.579 4.350 0.001 0.000 0.267 257 T C 1.412 176.128 174.700 0.027 0.000 1.046 257 T CA 1.805 63.921 62.100 0.026 0.000 1.139 257 T CB -0.047 68.835 68.868 0.024 0.000 0.871 257 T HN 1.606 nan 8.240 nan 0.000 0.454 258 V N -1.798 118.129 119.914 0.022 0.000 3.182 258 V HA 0.538 4.659 4.120 0.001 0.000 0.308 258 V C -0.606 175.499 176.094 0.017 0.000 1.240 258 V CA -0.985 61.328 62.300 0.022 0.000 1.063 258 V CB 2.084 33.922 31.823 0.024 0.000 1.076 258 V HN -0.142 nan 8.190 nan 0.000 0.446 259 D N -0.075 120.335 120.400 0.018 0.000 2.338 259 D HA 0.277 4.917 4.640 0.001 0.000 0.208 259 D C 0.300 176.608 176.300 0.014 0.000 0.997 259 D CA 1.014 55.023 54.000 0.015 0.000 0.880 259 D CB 1.556 42.366 40.800 0.016 0.000 0.980 259 D HN 0.382 nan 8.370 nan 0.000 0.509 260 V N 0.973 120.897 119.914 0.016 0.000 3.049 260 V HA 0.420 4.540 4.120 0.001 0.000 0.309 260 V C -0.770 175.333 176.094 0.016 0.000 1.148 260 V CA -0.823 61.485 62.300 0.014 0.000 0.990 260 V CB 3.288 35.121 31.823 0.015 0.000 1.039 260 V HN -0.122 nan 8.190 nan 0.000 0.430 261 I N 2.673 123.251 120.570 0.014 0.000 2.498 261 I HA 0.392 4.563 4.170 0.001 0.000 0.290 261 I C -0.536 175.591 176.117 0.016 0.000 1.032 261 I CA -0.560 60.751 61.300 0.019 0.000 1.073 261 I CB 2.055 40.068 38.000 0.020 0.000 1.251 261 I HN 0.605 nan 8.210 nan 0.000 0.426 262 N N 7.750 126.463 118.700 0.021 0.000 2.422 262 N HA 0.364 5.104 4.740 0.001 0.000 0.264 262 N C -1.026 174.492 175.510 0.013 0.000 1.063 262 N CA -0.016 53.042 53.050 0.013 0.000 0.959 262 N CB 0.831 39.326 38.487 0.013 0.000 1.087 262 N HN 0.475 nan 8.380 nan 0.000 0.483 263 I N 3.057 123.627 120.570 0.000 0.000 2.359 263 I HA 0.286 4.456 4.170 0.001 0.000 0.294 263 I C 0.198 176.302 176.117 -0.022 0.000 0.987 263 I CA -0.550 60.746 61.300 -0.007 0.000 1.225 263 I CB 1.197 39.189 38.000 -0.013 0.000 1.366 263 I HN 0.239 nan 8.210 nan 0.000 0.466 264 K N 6.064 126.444 120.400 -0.034 0.000 2.443 264 K HA 0.423 4.743 4.320 0.001 0.000 0.252 264 K C 0.424 176.991 176.600 -0.055 0.000 0.933 264 K CA -0.709 55.546 56.287 -0.053 0.000 0.792 264 K CB 2.646 35.100 32.500 -0.076 0.000 1.185 264 K HN 0.530 nan 8.250 nan 0.000 0.425 265 L N 1.769 122.963 121.223 -0.048 0.000 2.131 265 L HA -0.151 4.189 4.340 0.001 0.000 0.210 265 L C 1.723 178.566 176.870 -0.045 0.000 1.092 265 L CA 1.115 55.934 54.840 -0.035 0.000 0.759 265 L CB -0.243 41.800 42.059 -0.026 0.000 0.903 265 L HN 0.678 nan 8.230 nan 0.000 0.435 266 M N -0.667 118.889 119.600 -0.073 0.000 2.562 266 M HA -0.080 4.400 4.480 0.001 0.000 0.257 266 M C 1.872 178.077 176.300 -0.158 0.000 1.099 266 M CA 1.277 56.517 55.300 -0.100 0.000 1.099 266 M CB -0.675 31.862 32.600 -0.104 0.000 1.427 266 M HN 0.193 nan 8.290 nan 0.000 0.489 267 K N -0.316 119.981 120.400 -0.173 0.000 2.202 267 K HA -0.003 4.318 4.320 0.001 0.000 0.201 267 K C 1.934 178.462 176.600 -0.120 0.000 1.051 267 K CA 1.235 57.347 56.287 -0.292 0.000 0.977 267 K CB 0.262 32.562 32.500 -0.333 0.000 0.792 267 K HN 0.507 nan 8.250 nan 0.000 0.469 268 C N -1.465 117.814 119.300 -0.034 0.000 2.780 268 C HA 0.438 4.898 4.460 0.001 0.000 0.267 268 C C 1.342 176.363 174.990 0.051 0.000 1.266 268 C CA -0.023 59.019 59.018 0.040 0.000 1.709 268 C CB -0.333 27.424 27.740 0.030 0.000 1.975 268 C HN 0.562 nan 8.230 nan 0.000 0.582 269 G N -0.080 108.739 108.800 0.032 0.000 2.131 269 G HA2 0.428 4.389 3.960 0.001 0.000 0.201 269 G HA3 0.428 4.389 3.960 0.001 0.000 0.201 269 G C 0.583 175.584 174.900 0.168 0.000 1.000 269 G CA 0.169 45.324 45.100 0.090 0.000 0.680 269 G HN 2.486 nan 8.290 nan 0.000 0.514 270 G N -1.650 107.210 108.800 0.100 0.000 2.423 270 G HA2 0.191 4.151 3.960 0.001 0.000 0.684 270 G HA3 0.191 4.151 3.960 0.001 0.000 0.684 270 G C 0.726 175.666 174.900 0.066 0.000 1.309 270 G CA -0.122 45.054 45.100 0.128 0.000 0.950 270 G HN 0.886 nan 8.290 nan 0.000 0.587 271 I N -0.103 120.479 120.570 0.020 0.000 2.208 271 I HA -0.229 3.942 4.170 0.001 0.000 0.245 271 I C 2.423 178.494 176.117 -0.076 0.000 1.097 271 I CA 1.875 63.077 61.300 -0.163 0.000 1.363 271 I CB -0.242 37.395 38.000 -0.605 0.000 1.051 271 I HN 0.729 nan 8.210 nan 0.000 0.413 272 H N 1.127 120.223 119.070 0.043 0.000 2.387 272 H HA -0.171 4.386 4.556 0.000 0.000 0.299 272 H C 1.862 177.117 175.328 -0.122 0.000 1.099 272 H CA 1.618 57.686 56.048 0.033 0.000 1.315 272 H CB 0.350 30.117 29.762 0.009 0.000 1.380 272 H HN 0.341 nan 8.280 nan 0.000 0.513 273 E N 0.329 120.448 120.200 -0.134 0.000 2.122 273 E HA -0.008 4.342 4.350 0.001 0.000 0.190 273 E C 2.391 178.930 176.600 -0.101 0.000 0.977 273 E CA 0.702 57.014 56.400 -0.146 0.000 0.820 273 E CB -0.392 29.266 29.700 -0.070 0.000 0.770 273 E HN 0.505 nan 8.360 nan 0.000 0.462 274 A N 1.657 124.432 122.820 -0.074 0.000 1.902 274 A HA -0.136 4.184 4.320 0.001 0.000 0.217 274 A C 2.384 179.921 177.584 -0.079 0.000 1.181 274 A CA 1.082 53.082 52.037 -0.063 0.000 0.623 274 A CB -0.807 18.157 19.000 -0.060 0.000 0.818 274 A HN 0.175 nan 8.150 nan 0.000 0.443 275 L N -0.580 120.577 121.223 -0.109 0.000 2.079 275 L HA -0.257 4.083 4.340 0.001 0.000 0.210 275 L C 2.587 179.395 176.870 -0.104 0.000 1.081 275 L CA 1.893 56.671 54.840 -0.105 0.000 0.752 275 L CB -0.439 41.550 42.059 -0.116 0.000 0.896 275 L HN 0.387 nan 8.230 nan 0.000 0.433 276 K N 0.157 120.475 120.400 -0.137 0.000 2.026 276 K HA -0.157 4.163 4.320 0.001 0.000 0.208 276 K C 2.052 178.614 176.600 -0.064 0.000 1.048 276 K CA 1.382 57.602 56.287 -0.111 0.000 0.929 276 K CB -0.278 32.145 32.500 -0.128 0.000 0.713 276 K HN 0.251 nan 8.250 nan 0.000 0.439 277 I N 1.500 122.039 120.570 -0.051 0.000 2.163 277 I HA -0.306 3.865 4.170 0.001 0.000 0.243 277 I C 2.301 178.402 176.117 -0.027 0.000 1.085 277 I CA 1.263 62.548 61.300 -0.025 0.000 1.347 277 I CB -0.415 37.578 38.000 -0.011 0.000 1.044 277 I HN 0.224 nan 8.210 nan 0.000 0.408 278 N N 0.716 119.393 118.700 -0.038 0.000 2.166 278 N HA -0.208 4.532 4.740 0.001 0.000 0.186 278 N C 1.889 177.375 175.510 -0.039 0.000 1.019 278 N CA 1.428 54.456 53.050 -0.038 0.000 0.856 278 N CB 0.003 38.464 38.487 -0.045 0.000 0.993 278 N HN 0.345 nan 8.380 nan 0.000 0.426 279 Q N -0.225 119.550 119.800 -0.043 0.000 2.079 279 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 279 Q C 2.095 178.077 176.000 -0.030 0.000 0.974 279 Q CA 1.240 57.020 55.803 -0.039 0.000 0.840 279 Q CB -0.051 28.662 28.738 -0.042 0.000 0.898 279 Q HN 0.481 nan 8.270 nan 0.000 0.430 280 I N 0.178 120.731 120.570 -0.027 0.000 2.127 280 I HA -0.359 3.811 4.170 0.001 0.000 0.241 280 I C 2.393 178.501 176.117 -0.015 0.000 1.075 280 I CA 0.926 62.215 61.300 -0.018 0.000 1.334 280 I CB -0.331 37.660 38.000 -0.014 0.000 1.040 280 I HN 0.342 nan 8.210 nan 0.000 0.405 281 C N 0.278 119.569 119.300 -0.015 0.000 2.429 281 C HA -0.181 4.280 4.460 0.001 0.000 0.277 281 C C 2.780 177.759 174.990 -0.017 0.000 1.262 281 C CA 1.073 60.084 59.018 -0.012 0.000 1.733 281 C CB -1.043 26.691 27.740 -0.011 0.000 2.010 281 C HN 0.534 nan 8.230 nan 0.000 0.483 282 E N 0.590 120.774 120.200 -0.025 0.000 2.058 282 E HA -0.218 4.132 4.350 0.001 0.000 0.194 282 E C 1.914 178.500 176.600 -0.024 0.000 0.997 282 E CA 1.831 58.212 56.400 -0.031 0.000 0.801 282 E CB -0.117 29.557 29.700 -0.044 0.000 0.746 282 E HN 0.579 nan 8.360 nan 0.000 0.450 283 T N 0.079 114.621 114.554 -0.020 0.000 2.833 283 T HA -0.083 4.267 4.350 0.001 0.000 0.269 283 T C 1.508 176.202 174.700 -0.011 0.000 1.054 283 T CA 1.158 63.249 62.100 -0.015 0.000 1.135 283 T CB -0.105 68.755 68.868 -0.013 0.000 0.869 283 T HN 0.292 nan 8.240 nan 0.000 0.466 284 A N 0.230 123.045 122.820 -0.009 0.000 2.307 284 A HA 0.560 4.880 4.320 0.001 0.000 0.218 284 A C 1.727 179.308 177.584 -0.005 0.000 1.228 284 A CA 0.512 52.546 52.037 -0.005 0.000 0.857 284 A CB -0.613 18.385 19.000 -0.003 0.000 0.897 284 A HN 0.649 nan 8.150 nan 0.000 0.495 285 G N -0.450 108.345 108.800 -0.008 0.000 2.176 285 G HA2 -0.225 3.735 3.960 0.001 0.000 0.252 285 G HA3 -0.225 3.735 3.960 0.001 0.000 0.252 285 G C -0.048 174.849 174.900 -0.005 0.000 1.024 285 G CA 0.461 45.557 45.100 -0.007 0.000 0.755 285 G HN 0.507 nan 8.290 nan 0.000 0.507 286 I N 0.717 121.283 120.570 -0.007 0.000 2.355 286 I HA 0.300 4.470 4.170 0.001 0.000 0.288 286 I C 0.577 176.689 176.117 -0.008 0.000 0.999 286 I CA -0.696 60.602 61.300 -0.003 0.000 1.163 286 I CB 1.260 39.260 38.000 0.000 0.000 1.316 286 I HN 0.125 nan 8.210 nan 0.000 0.454 287 E N 4.344 124.541 120.200 -0.005 0.000 2.374 287 E HA 0.330 4.680 4.350 0.001 0.000 0.260 287 E C -1.024 175.573 176.600 -0.005 0.000 1.101 287 E CA -0.383 56.012 56.400 -0.009 0.000 0.907 287 E CB 1.362 31.060 29.700 -0.004 0.000 1.014 287 E HN 0.532 nan 8.360 nan 0.000 0.427 288 C N 2.006 121.300 119.300 -0.009 0.000 2.614 288 C HA 0.549 5.010 4.460 0.001 0.000 0.320 288 C C -0.224 174.765 174.990 -0.002 0.000 1.200 288 C CA -0.719 58.296 59.018 -0.005 0.000 1.700 288 C CB 0.934 28.667 27.740 -0.012 0.000 2.275 288 C HN 0.731 nan 8.230 nan 0.000 0.492 289 M N 2.910 122.510 119.600 0.001 0.000 2.311 289 M HA 0.631 5.111 4.480 0.001 0.000 0.325 289 M C -1.118 175.180 176.300 -0.003 0.000 1.061 289 M CA -0.531 54.771 55.300 0.003 0.000 0.957 289 M CB 1.059 33.664 32.600 0.008 0.000 1.646 289 M HN 0.731 nan 8.290 nan 0.000 0.434 290 I N 4.466 125.033 120.570 -0.006 0.000 2.441 290 I HA 0.623 4.793 4.170 0.001 0.000 0.287 290 I C 0.093 176.198 176.117 -0.021 0.000 1.049 290 I CA 0.538 61.829 61.300 -0.014 0.000 1.381 290 I CB 0.995 38.987 38.000 -0.014 0.000 1.409 290 I HN 0.766 nan 8.210 nan 0.000 0.523 291 G N 5.556 114.338 108.800 -0.030 0.000 3.175 291 G HA2 0.757 4.717 3.960 0.001 0.000 0.255 291 G HA3 0.757 4.717 3.960 0.001 0.000 0.255 291 G C -1.300 173.564 174.900 -0.060 0.000 1.352 291 G CA -0.079 44.996 45.100 -0.042 0.000 1.037 291 G HN 1.026 nan 8.290 nan 0.000 0.556 292 C N -2.372 116.884 119.300 -0.074 0.000 3.306 292 C HA 0.792 5.252 4.460 0.001 0.000 0.335 292 C C -0.642 174.293 174.990 -0.092 0.000 1.382 292 C CA -1.214 57.751 59.018 -0.090 0.000 1.254 292 C CB 0.790 28.460 27.740 -0.115 0.000 1.555 292 C HN 0.677 nan 8.230 nan 0.000 0.463 293 M N 1.821 121.364 119.600 -0.095 0.000 2.444 293 M HA 0.472 4.953 4.480 0.001 0.000 0.319 293 M C 1.253 177.482 176.300 -0.118 0.000 1.183 293 M CA -0.084 55.162 55.300 -0.089 0.000 1.032 293 M CB 1.210 33.755 32.600 -0.092 0.000 1.569 293 M HN 1.080 nan 8.290 nan 0.000 0.468 294 A N 1.299 124.048 122.820 -0.118 0.000 2.066 294 A HA -0.061 4.259 4.320 0.001 0.000 0.218 294 A C 1.483 178.992 177.584 -0.125 0.000 1.157 294 A CA 1.234 53.178 52.037 -0.155 0.000 0.670 294 A CB -0.419 18.495 19.000 -0.143 0.000 0.804 294 A HN 0.865 nan 8.150 nan 0.000 0.453 295 E N 0.819 120.951 120.200 -0.113 0.000 2.516 295 E HA 0.026 4.376 4.350 0.001 0.000 0.199 295 E C 0.102 176.651 176.600 -0.085 0.000 1.069 295 E CA 0.240 56.581 56.400 -0.098 0.000 0.876 295 E CB 0.038 29.671 29.700 -0.110 0.000 0.843 295 E HN 0.707 nan 8.360 nan 0.000 0.530 296 E N 0.126 120.270 120.200 -0.092 0.000 2.283 296 E HA 0.298 4.648 4.350 0.001 0.000 0.267 296 E C 0.298 176.852 176.600 -0.076 0.000 1.045 296 E CA -0.232 56.121 56.400 -0.079 0.000 0.884 296 E CB 1.394 31.044 29.700 -0.083 0.000 1.106 296 E HN 0.104 nan 8.360 nan 0.000 0.408 297 T N -2.359 112.161 114.554 -0.056 0.000 2.678 297 T HA 0.170 4.520 4.350 0.001 0.000 0.260 297 T C 1.256 175.931 174.700 -0.043 0.000 0.932 297 T CA -0.373 61.698 62.100 -0.048 0.000 1.043 297 T CB 0.575 69.424 68.868 -0.032 0.000 1.413 297 T HN 0.306 nan 8.240 nan 0.000 0.568 298 T N 1.008 115.543 114.554 -0.031 0.000 2.721 298 T HA -0.089 4.262 4.350 0.001 0.000 0.268 298 T C 1.923 176.616 174.700 -0.012 0.000 1.038 298 T CA 1.767 63.855 62.100 -0.021 0.000 1.145 298 T CB -0.725 68.131 68.868 -0.020 0.000 0.858 298 T HN 0.488 nan 8.240 nan 0.000 0.459 299 I N 1.168 121.731 120.570 -0.011 0.000 2.113 299 I HA -0.093 4.077 4.170 0.001 0.000 0.238 299 I C 3.031 179.154 176.117 0.010 0.000 1.070 299 I CA 1.503 62.807 61.300 0.008 0.000 1.332 299 I CB -0.975 37.043 38.000 0.029 0.000 1.044 299 I HN 0.326 nan 8.210 nan 0.000 0.402 300 G N 1.400 110.197 108.800 -0.005 0.000 2.418 300 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 300 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 300 G C 1.611 176.500 174.900 -0.018 0.000 1.158 300 G CA 0.488 45.580 45.100 -0.014 0.000 0.771 300 G HN 0.179 nan 8.290 nan 0.000 0.545 301 I N 1.387 121.938 120.570 -0.032 0.000 2.226 301 I HA -0.112 4.058 4.170 0.001 0.000 0.245 301 I C 2.905 179.026 176.117 0.007 0.000 1.100 301 I CA 1.499 62.775 61.300 -0.040 0.000 1.374 301 I CB -1.511 36.441 38.000 -0.080 0.000 1.057 301 I HN 0.115 nan 8.210 nan 0.000 0.413 302 T N 1.361 115.938 114.554 0.039 0.000 2.746 302 T HA -0.096 4.254 4.350 0.001 0.000 0.267 302 T C 2.062 176.870 174.700 0.180 0.000 1.039 302 T CA 1.491 63.662 62.100 0.119 0.000 1.142 302 T CB -0.261 68.676 68.868 0.115 0.000 0.866 302 T HN 0.444 nan 8.240 nan 0.000 0.444 303 A N 1.475 124.346 122.820 0.084 0.000 1.902 303 A HA 0.144 4.464 4.320 0.001 0.000 0.217 303 A C 2.645 180.266 177.584 0.061 0.000 1.181 303 A CA 1.837 53.905 52.037 0.053 0.000 0.623 303 A CB -1.106 17.900 19.000 0.009 0.000 0.818 303 A HN 0.504 nan 8.150 nan 0.000 0.443 304 A N -0.238 122.601 122.820 0.032 0.000 1.933 304 A HA 0.176 4.497 4.320 0.001 0.000 0.218 304 A C 2.470 180.073 177.584 0.031 0.000 1.175 304 A CA 2.012 54.055 52.037 0.010 0.000 0.628 304 A CB -0.912 18.078 19.000 -0.016 0.000 0.814 304 A HN 1.039 nan 8.150 nan 0.000 0.444 305 A N -1.366 121.484 122.820 0.050 0.000 1.930 305 A HA -0.165 4.155 4.320 0.001 0.000 0.217 305 A C 2.045 179.646 177.584 0.028 0.000 1.175 305 A CA 1.429 53.480 52.037 0.025 0.000 0.627 305 A CB -0.895 18.110 19.000 0.008 0.000 0.815 305 A HN 0.687 nan 8.150 nan 0.000 0.443 306 H N -1.246 117.850 119.070 0.044 0.000 2.389 306 H HA -0.102 4.454 4.556 0.001 0.000 0.299 306 H C 2.108 177.479 175.328 0.072 0.000 1.081 306 H CA 1.774 57.883 56.048 0.102 0.000 1.345 306 H CB -0.060 29.767 29.762 0.108 0.000 1.393 306 H HN 0.462 nan 8.280 nan 0.000 0.520 307 L N 0.988 122.287 121.223 0.127 0.000 2.027 307 L HA -0.024 4.317 4.340 0.001 0.000 0.206 307 L C 2.540 179.430 176.870 0.034 0.000 1.074 307 L CA 1.862 56.726 54.840 0.040 0.000 0.745 307 L CB -0.806 41.237 42.059 -0.026 0.000 0.898 307 L HN 0.104 nan 8.230 nan 0.000 0.433 308 A N -0.322 122.512 122.820 0.024 0.000 1.930 308 A HA -0.022 4.298 4.320 0.001 0.000 0.217 308 A C 2.441 180.040 177.584 0.025 0.000 1.175 308 A CA 1.650 53.695 52.037 0.013 0.000 0.627 308 A CB -1.144 17.859 19.000 0.004 0.000 0.815 308 A HN 0.600 nan 8.150 nan 0.000 0.443 309 A N -0.209 122.619 122.820 0.013 0.000 1.930 309 A HA 0.212 4.533 4.320 0.001 0.000 0.217 309 A C 2.438 180.069 177.584 0.078 0.000 1.175 309 A CA 1.864 53.895 52.037 -0.010 0.000 0.627 309 A CB -0.837 18.076 19.000 -0.146 0.000 0.815 309 A HN 0.998 nan 8.150 nan 0.000 0.443 310 A N -1.529 121.365 122.820 0.122 0.000 1.968 310 A HA 0.026 4.347 4.320 0.001 0.000 0.217 310 A C 1.180 178.842 177.584 0.131 0.000 1.169 310 A CA 0.666 52.806 52.037 0.173 0.000 0.638 310 A CB -0.082 19.023 19.000 0.175 0.000 0.812 310 A HN 0.463 nan 8.150 nan 0.000 0.446 311 Q N -0.331 119.502 119.800 0.055 0.000 2.314 311 Q HA 0.203 4.543 4.340 0.001 0.000 0.259 311 Q C 0.474 176.389 176.000 -0.142 0.000 0.951 311 Q CA -0.233 55.547 55.803 -0.039 0.000 0.909 311 Q CB 1.803 30.516 28.738 -0.041 0.000 1.236 311 Q HN 0.566 nan 8.270 nan 0.000 0.444 312 K N 2.995 123.147 120.400 -0.414 0.000 2.063 312 K HA -0.213 4.108 4.320 0.001 0.000 0.208 312 K C 1.105 177.523 176.600 -0.303 0.000 1.048 312 K CA 1.745 57.592 56.287 -0.734 0.000 0.928 312 K CB 0.234 32.053 32.500 -1.135 0.000 0.713 312 K HN 0.393 nan 8.250 nan 0.000 0.442 313 N N 0.556 119.136 118.700 -0.201 0.000 2.550 313 N HA -0.025 4.716 4.740 0.001 0.000 0.186 313 N C -0.124 175.348 175.510 -0.064 0.000 1.110 313 N CA 0.361 53.345 53.050 -0.109 0.000 0.912 313 N CB 0.068 38.503 38.487 -0.086 0.000 0.968 313 N HN 0.185 nan 8.380 nan 0.000 0.448 314 I N 1.136 121.673 120.570 -0.056 0.000 2.241 314 I HA 0.060 4.230 4.170 0.001 0.000 0.294 314 I C 1.019 177.132 176.117 -0.007 0.000 1.145 314 I CA -0.167 61.118 61.300 -0.025 0.000 1.261 314 I CB 0.505 38.494 38.000 -0.018 0.000 1.475 314 I HN 0.146 nan 8.210 nan 0.000 0.533 315 T N 1.876 116.429 114.554 -0.002 0.000 3.081 315 T HA 0.213 4.563 4.350 0.001 0.000 0.255 315 T C 0.925 175.640 174.700 0.024 0.000 1.113 315 T CA 0.145 62.255 62.100 0.016 0.000 1.082 315 T CB 0.207 69.083 68.868 0.014 0.000 0.939 315 T HN 0.400 nan 8.240 nan 0.000 0.506 316 R N 0.097 120.608 120.500 0.019 0.000 2.837 316 R HA 0.812 5.152 4.340 0.001 0.000 0.271 316 R C -1.506 174.807 176.300 0.022 0.000 0.993 316 R CA -0.856 55.259 56.100 0.026 0.000 0.931 316 R CB 2.294 32.609 30.300 0.025 0.000 1.206 316 R HN 0.250 nan 8.270 nan 0.000 0.474 317 A N 0.806 123.644 122.820 0.030 0.000 2.455 317 A HA 0.412 4.732 4.320 0.001 0.000 0.300 317 A C -1.580 176.023 177.584 0.032 0.000 1.040 317 A CA -0.559 51.493 52.037 0.025 0.000 0.697 317 A CB 1.708 20.725 19.000 0.028 0.000 1.265 317 A HN 0.721 nan 8.150 nan 0.000 0.407 318 D N 2.273 122.676 120.400 0.005 0.000 2.613 318 D HA 0.395 5.035 4.640 0.001 0.000 0.312 318 D C -1.208 175.055 176.300 -0.061 0.000 1.202 318 D CA 0.047 54.041 54.000 -0.010 0.000 0.825 318 D CB -0.033 40.757 40.800 -0.017 0.000 1.113 318 D HN 0.334 nan 8.370 nan 0.000 0.502 319 L N 2.520 123.700 121.223 -0.072 0.000 2.504 319 L HA 0.387 4.727 4.340 0.001 0.000 0.249 319 L C -0.008 176.641 176.870 -0.369 0.000 1.120 319 L CA -0.406 54.337 54.840 -0.160 0.000 0.997 319 L CB 0.817 42.816 42.059 -0.100 0.000 1.349 319 L HN 0.195 nan 8.230 nan 0.000 0.439 320 D N 0.028 120.150 120.400 -0.462 0.000 2.501 320 D HA 0.095 4.735 4.640 0.001 0.000 0.224 320 D C 1.373 177.242 176.300 -0.718 0.000 1.202 320 D CA 0.011 53.475 54.000 -0.893 0.000 0.829 320 D CB 0.692 41.286 40.800 -0.343 0.000 1.023 320 D HN 0.252 nan 8.370 nan 0.000 0.499 321 A N 1.089 123.620 122.820 -0.483 0.000 1.930 321 A HA -0.145 4.175 4.320 0.001 0.000 0.217 321 A C 2.282 179.710 177.584 -0.260 0.000 1.175 321 A CA 2.212 54.055 52.037 -0.324 0.000 0.627 321 A CB -1.141 17.723 19.000 -0.228 0.000 0.815 321 A HN 0.395 nan 8.150 nan 0.000 0.443 322 T N -2.976 111.398 114.554 -0.300 0.000 2.915 322 T HA -0.107 4.243 4.350 0.001 0.000 0.269 322 T C 1.435 176.177 174.700 0.070 0.000 1.071 322 T CA 1.261 63.296 62.100 -0.108 0.000 1.132 322 T CB -0.629 68.210 68.868 -0.049 0.000 0.878 322 T HN 0.234 nan 8.240 nan 0.000 0.479 323 F N 2.316 122.263 119.950 -0.005 0.000 2.333 323 F HA 0.268 4.795 4.527 0.001 0.000 0.300 323 F C 2.482 178.290 175.800 0.013 0.000 1.083 323 F CA 0.020 58.030 58.000 0.017 0.000 1.395 323 F CB -1.250 37.763 39.000 0.022 0.000 1.056 323 F HN 0.424 nan 8.300 nan 0.000 0.529 324 G N -0.458 108.425 108.800 0.138 0.000 3.126 324 G HA2 0.243 4.204 3.960 0.001 0.000 0.224 324 G HA3 0.243 4.204 3.960 0.001 0.000 0.224 324 G C 0.537 175.477 174.900 0.066 0.000 1.142 324 G CA -0.225 44.935 45.100 0.100 0.000 0.759 324 G HN 0.105 nan 8.290 nan 0.000 0.550 325 L N 0.877 122.130 121.223 0.050 0.000 2.380 325 L HA 0.240 4.580 4.340 0.001 0.000 0.273 325 L C 1.307 178.203 176.870 0.042 0.000 1.138 325 L CA -0.599 54.260 54.840 0.032 0.000 0.832 325 L CB 1.166 43.234 42.059 0.015 0.000 1.124 325 L HN 0.028 nan 8.230 nan 0.000 0.454 326 E N 1.139 121.358 120.200 0.032 0.000 2.216 326 E HA -0.029 4.321 4.350 0.001 0.000 0.192 326 E C 0.515 177.130 176.600 0.025 0.000 0.988 326 E CA 0.774 57.192 56.400 0.030 0.000 0.834 326 E CB 0.298 30.013 29.700 0.024 0.000 0.772 326 E HN 0.833 nan 8.360 nan 0.000 0.479 327 T N -2.999 111.566 114.554 0.019 0.000 2.843 327 T HA 0.702 5.053 4.350 0.001 0.000 0.302 327 T C -1.010 173.696 174.700 0.009 0.000 1.232 327 T CA -0.829 61.279 62.100 0.013 0.000 1.009 327 T CB 2.179 71.051 68.868 0.008 0.000 1.254 327 T HN -0.012 nan 8.240 nan 0.000 0.504 328 A N 2.016 124.839 122.820 0.004 0.000 2.317 328 A HA 0.775 5.096 4.320 0.001 0.000 0.327 328 A C -1.293 176.283 177.584 -0.014 0.000 1.178 328 A CA -1.768 50.266 52.037 -0.004 0.000 0.817 328 A CB 0.729 19.727 19.000 -0.003 0.000 1.189 328 A HN 0.778 nan 8.150 nan 0.000 0.489 329 P HA 0.064 nan 4.420 nan 0.000 0.231 329 P C 0.149 177.423 177.300 -0.042 0.000 1.168 329 P CA 1.109 64.196 63.100 -0.022 0.000 0.779 329 P CB -0.169 31.523 31.700 -0.014 0.000 0.844 330 V N -3.688 116.185 119.914 -0.068 0.000 3.188 330 V HA 0.665 4.785 4.120 0.001 0.000 0.305 330 V C -0.227 175.808 176.094 -0.099 0.000 1.232 330 V CA -0.804 61.423 62.300 -0.122 0.000 1.043 330 V CB 1.201 32.880 31.823 -0.240 0.000 1.068 330 V HN 0.093 nan 8.190 nan 0.000 0.439 331 T N -0.741 113.748 114.554 -0.109 0.000 2.902 331 T HA 0.805 5.155 4.350 0.001 0.000 0.280 331 T C 0.677 175.333 174.700 -0.075 0.000 0.992 331 T CA 0.417 62.475 62.100 -0.069 0.000 1.015 331 T CB 0.828 69.665 68.868 -0.052 0.000 1.044 331 T HN 2.896 nan 8.240 nan 0.000 0.520 332 G N -0.241 108.538 108.800 -0.035 0.000 2.725 332 G HA2 0.365 4.325 3.960 0.001 0.000 0.220 332 G HA3 0.365 4.325 3.960 0.001 0.000 0.220 332 G C 0.439 175.337 174.900 -0.003 0.000 1.357 332 G CA 0.033 45.123 45.100 -0.017 0.000 0.866 332 G HN 2.668 nan 8.290 nan 0.000 0.548 333 G N -2.472 106.345 108.800 0.027 0.000 2.697 333 G HA2 0.172 4.132 3.960 0.001 0.000 0.240 333 G HA3 0.172 4.132 3.960 0.001 0.000 0.240 333 G C 0.370 175.302 174.900 0.053 0.000 1.346 333 G CA 0.447 45.579 45.100 0.053 0.000 0.887 333 G HN 2.078 nan 8.290 nan 0.000 0.569 334 V N 1.637 121.585 119.914 0.056 0.000 2.529 334 V HA 0.421 4.541 4.120 0.001 0.000 0.292 334 V C 1.453 177.584 176.094 0.062 0.000 1.028 334 V CA 0.619 62.954 62.300 0.059 0.000 1.074 334 V CB 0.662 32.514 31.823 0.048 0.000 0.958 334 V HN 1.505 nan 8.190 nan 0.000 0.481 335 S N 5.271 121.020 115.700 0.083 0.000 2.655 335 S HA 0.351 4.822 4.470 0.001 0.000 0.265 335 S C 0.678 175.361 174.600 0.139 0.000 1.240 335 S CA -0.657 57.594 58.200 0.085 0.000 0.986 335 S CB 0.798 64.039 63.200 0.068 0.000 0.985 335 S HN 0.345 nan 8.310 nan 0.000 0.562 336 L N 0.548 121.842 121.223 0.118 0.000 2.465 336 L HA 0.262 4.603 4.340 0.001 0.000 0.224 336 L C 1.357 178.350 176.870 0.205 0.000 1.145 336 L CA 0.946 55.881 54.840 0.158 0.000 0.834 336 L CB -1.392 40.725 42.059 0.096 0.000 0.944 336 L HN 0.864 nan 8.230 nan 0.000 0.451 337 E N 0.907 121.190 120.200 0.138 0.000 2.417 337 E HA 0.156 4.506 4.350 0.001 0.000 0.261 337 E C 0.073 176.630 176.600 -0.072 0.000 1.000 337 E CA -0.134 56.294 56.400 0.048 0.000 0.919 337 E CB 0.653 30.360 29.700 0.013 0.000 0.955 337 E HN 0.257 nan 8.360 nan 0.000 0.455 338 A N 6.189 128.849 122.820 -0.266 0.000 2.544 338 A HA 0.196 4.517 4.320 0.001 0.000 0.301 338 A C -0.548 176.747 177.584 -0.481 0.000 1.368 338 A CA -0.105 51.443 52.037 -0.815 0.000 1.045 338 A CB -0.275 18.494 19.000 -0.384 0.000 1.129 338 A HN 0.596 nan 8.150 nan 0.000 0.540 339 K N 2.592 122.645 120.400 -0.578 0.000 2.527 339 K HA 0.567 4.888 4.320 0.001 0.000 0.260 339 K C -2.892 173.456 176.600 -0.420 0.000 0.937 339 K CA -1.726 54.275 56.287 -0.478 0.000 0.826 339 K CB 2.216 34.568 32.500 -0.248 0.000 1.359 339 K HN 0.121 nan 8.250 nan 0.000 0.434 340 P HA -0.111 nan 4.420 nan 0.000 0.220 340 P C 0.263 177.523 177.300 -0.067 0.000 1.152 340 P CA 0.515 63.401 63.100 -0.355 0.000 0.812 340 P CB 0.228 31.603 31.700 -0.542 0.000 0.792 341 L N 1.337 122.493 121.223 -0.111 0.000 2.281 341 L HA 0.263 4.603 4.340 0.001 0.000 0.285 341 L C -0.383 176.484 176.870 -0.005 0.000 1.074 341 L CA -0.379 54.430 54.840 -0.050 0.000 0.817 341 L CB -0.111 41.903 42.059 -0.076 0.000 1.168 341 L HN -0.172 nan 8.230 nan 0.000 0.434 342 L N 5.904 127.132 121.223 0.009 0.000 2.301 342 L HA 0.454 4.795 4.340 0.001 0.000 0.278 342 L C -0.140 176.705 176.870 -0.040 0.000 1.022 342 L CA -0.402 54.447 54.840 0.015 0.000 0.854 342 L CB 0.725 42.804 42.059 0.034 0.000 1.226 342 L HN 0.589 nan 8.230 nan 0.000 0.429 343 E N 4.485 124.660 120.200 -0.041 0.000 2.200 343 E HA 0.441 4.792 4.350 0.001 0.000 0.283 343 E C -0.809 175.751 176.600 -0.066 0.000 1.015 343 E CA -0.537 55.821 56.400 -0.070 0.000 0.819 343 E CB 1.960 31.630 29.700 -0.050 0.000 1.081 343 E HN 0.465 nan 8.360 nan 0.000 0.397 344 L N 2.592 123.737 121.223 -0.130 0.000 2.312 344 L HA 0.355 4.695 4.340 0.001 0.000 0.281 344 L C 1.056 177.952 176.870 0.042 0.000 1.070 344 L CA -0.544 54.245 54.840 -0.084 0.000 0.805 344 L CB 1.043 42.921 42.059 -0.301 0.000 1.174 344 L HN 0.637 nan 8.230 nan 0.000 0.434 345 G N 1.131 110.005 108.800 0.124 0.000 2.485 345 G HA2 0.122 4.082 3.960 0.001 0.000 0.260 345 G HA3 0.122 4.082 3.960 0.001 0.000 0.260 345 G C 0.457 175.486 174.900 0.215 0.000 1.459 345 G CA -0.216 44.965 45.100 0.135 0.000 1.060 345 G HN 0.661 nan 8.290 nan 0.000 0.546 346 E N -0.285 120.003 120.200 0.147 0.000 2.481 346 E HA 0.246 4.596 4.350 0.001 0.000 0.198 346 E C 1.312 177.964 176.600 0.086 0.000 1.027 346 E CA -0.069 56.407 56.400 0.126 0.000 0.900 346 E CB 0.404 30.156 29.700 0.087 0.000 0.993 346 E HN 0.456 nan 8.360 nan 0.000 0.482 347 A N 1.593 124.470 122.820 0.095 0.000 2.483 347 A HA 0.393 4.713 4.320 0.001 0.000 0.238 347 A C 0.608 178.226 177.584 0.056 0.000 1.070 347 A CA 0.326 52.405 52.037 0.070 0.000 0.770 347 A CB 0.235 19.279 19.000 0.073 0.000 1.008 347 A HN 0.166 nan 8.150 nan 0.000 0.497 348 A N 1.700 124.539 122.820 0.031 0.000 2.483 348 A HA 0.546 4.867 4.320 0.001 0.000 0.238 348 A C 1.582 179.163 177.584 -0.004 0.000 1.070 348 A CA 0.774 52.817 52.037 0.010 0.000 0.770 348 A CB -0.785 18.224 19.000 0.016 0.000 1.008 348 A HN 2.896 nan 8.150 nan 0.000 0.497 349 G N 0.123 108.898 108.800 -0.040 0.000 2.611 349 G HA2 -0.299 3.662 3.960 0.001 0.000 0.301 349 G HA3 -0.299 3.662 3.960 0.001 0.000 0.301 349 G C 0.882 175.662 174.900 -0.200 0.000 1.233 349 G CA 0.687 45.733 45.100 -0.090 0.000 0.993 349 G HN 1.139 nan 8.290 nan 0.000 0.553 350 L N 1.804 122.927 121.223 -0.166 0.000 2.240 350 L HA 0.321 4.661 4.340 0.001 0.000 0.211 350 L C 2.416 179.282 176.870 -0.007 0.000 1.106 350 L CA 1.192 55.908 54.840 -0.206 0.000 0.793 350 L CB -0.565 41.448 42.059 -0.077 0.000 0.927 350 L HN 2.047 nan 8.230 nan 0.000 0.446 351 G N 0.949 109.764 108.800 0.024 0.000 2.149 351 G HA2 -0.261 3.699 3.960 0.001 0.000 0.235 351 G HA3 -0.261 3.699 3.960 0.001 0.000 0.235 351 G C -0.000 174.915 174.900 0.025 0.000 1.018 351 G CA -0.165 44.971 45.100 0.059 0.000 0.728 351 G HN 0.264 nan 8.290 nan 0.000 0.508 352 I N 0.496 121.058 120.570 -0.013 0.000 2.460 352 I HA 0.553 4.723 4.170 0.001 0.000 0.298 352 I C 1.073 177.086 176.117 -0.173 0.000 0.989 352 I CA -0.338 60.897 61.300 -0.109 0.000 1.173 352 I CB 1.667 39.567 38.000 -0.167 0.000 1.338 352 I HN 0.306 nan 8.210 nan 0.000 0.456 353 S N 0.000 115.570 115.700 -0.217 0.000 2.498 353 S HA 0.000 4.470 4.470 0.001 0.000 0.327 353 S CA 0.000 58.095 58.200 -0.175 0.000 1.107 353 S CB 0.000 62.990 63.200 -0.350 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517