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 1q6h_1_A DATA FIRST_RESID 15 DATA SEQUENCE AFKNDDQKSA YALGASLGRY XENSLKEQEK LGIKLDKDQL IAGVQDAFAD DATA SEQUENCE KSKLSDQEIE QTLQAFEARV KSSAQAKXEK DAADNEAKGK EYREKFAKEK DATA SEQUENCE GVKTSSTGLV YQVVEAGKGE APKDSDTVVV NYKGTLIDGK EFDNSYTRGE DATA SEQUENCE PLSFRLDGVI PGWTEGLKNI KKGGKIKLVI PPELAYGKAG VPGIPPNSTL DATA SEQUENCE VFDVELLDVK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.318 177.584 -0.443 0.000 1.274 15 A CA 0.000 51.780 52.037 -0.428 0.000 0.836 15 A CB 0.000 18.773 19.000 -0.379 0.000 0.831 16 F N 1.710 121.613 119.950 -0.080 0.000 2.506 16 F HA 0.333 4.860 4.527 0.001 0.000 0.371 16 F C 1.486 177.268 175.800 -0.031 0.000 1.078 16 F CA -0.092 57.873 58.000 -0.059 0.000 1.195 16 F CB 0.792 39.753 39.000 -0.065 0.000 1.099 16 F HN 0.012 nan 8.300 nan 0.000 0.548 17 K N 2.076 122.560 120.400 0.141 0.000 2.314 17 K HA 0.056 4.377 4.320 0.001 0.000 0.198 17 K C -0.094 176.553 176.600 0.078 0.000 1.045 17 K CA 0.447 56.779 56.287 0.076 0.000 0.988 17 K CB -0.311 32.218 32.500 0.048 0.000 0.783 17 K HN 0.815 nan 8.250 nan 0.000 0.484 18 N N -1.758 117.001 118.700 0.099 0.000 3.116 18 N HA -0.001 4.739 4.740 0.001 0.000 0.244 18 N C -0.131 175.410 175.510 0.050 0.000 1.485 18 N CA -0.573 52.515 53.050 0.063 0.000 0.884 18 N CB 0.340 38.856 38.487 0.048 0.000 1.415 18 N HN -0.297 nan 8.380 nan 0.000 0.524 19 D N -0.907 119.508 120.400 0.025 0.000 2.144 19 D HA -0.104 4.537 4.640 0.001 0.000 0.199 19 D C 0.526 176.825 176.300 -0.002 0.000 0.984 19 D CA 1.353 55.354 54.000 0.002 0.000 0.834 19 D CB -0.004 40.796 40.800 0.001 0.000 0.955 19 D HN 0.524 nan 8.370 nan 0.000 0.465 20 D N -0.296 120.115 120.400 0.017 0.000 2.178 20 D HA -0.110 4.530 4.640 0.001 0.000 0.202 20 D C 1.991 178.311 176.300 0.034 0.000 0.974 20 D CA 0.683 54.696 54.000 0.023 0.000 0.841 20 D CB -0.071 40.748 40.800 0.031 0.000 0.953 20 D HN 0.472 nan 8.370 nan 0.000 0.478 21 Q N 0.090 119.922 119.800 0.053 0.000 2.062 21 Q HA -0.033 4.307 4.340 0.001 0.000 0.196 21 Q C 2.123 178.089 176.000 -0.057 0.000 0.967 21 Q CA 0.715 56.575 55.803 0.094 0.000 0.832 21 Q CB 0.132 29.001 28.738 0.217 0.000 0.899 21 Q HN 0.121 nan 8.270 nan 0.000 0.442 22 K N 0.324 120.627 120.400 -0.162 0.000 2.031 22 K HA -0.062 4.259 4.320 0.001 0.000 0.205 22 K C 2.248 178.676 176.600 -0.287 0.000 1.049 22 K CA 1.275 57.281 56.287 -0.469 0.000 0.939 22 K CB 0.081 32.420 32.500 -0.268 0.000 0.717 22 K HN -0.020 nan 8.250 nan 0.000 0.438 23 S N 0.488 116.108 115.700 -0.132 0.000 2.382 23 S HA -0.125 4.346 4.470 0.001 0.000 0.228 23 S C 1.924 176.483 174.600 -0.068 0.000 1.027 23 S CA 1.132 59.282 58.200 -0.083 0.000 0.991 23 S CB -0.181 62.992 63.200 -0.046 0.000 0.823 23 S HN 0.496 nan 8.310 nan 0.000 0.469 24 A N 0.294 123.087 122.820 -0.045 0.000 1.902 24 A HA -0.111 4.209 4.320 0.001 0.000 0.217 24 A C 1.934 179.495 177.584 -0.038 0.000 1.181 24 A CA 1.466 53.492 52.037 -0.018 0.000 0.623 24 A CB -0.946 18.073 19.000 0.030 0.000 0.818 24 A HN 0.578 nan 8.150 nan 0.000 0.443 25 Y N 0.543 120.735 120.300 -0.181 0.000 2.145 25 Y HA -0.112 4.439 4.550 0.001 0.000 0.286 25 Y C 2.698 178.500 175.900 -0.164 0.000 1.145 25 Y CA 1.415 59.405 58.100 -0.183 0.000 1.148 25 Y CB -0.423 37.827 38.460 -0.349 0.000 0.981 25 Y HN 0.319 nan 8.280 nan 0.000 0.507 26 A N 0.082 122.869 122.820 -0.056 0.000 1.902 26 A HA -0.211 4.110 4.320 0.001 0.000 0.217 26 A C 2.312 179.828 177.584 -0.113 0.000 1.181 26 A CA 1.801 53.798 52.037 -0.066 0.000 0.623 26 A CB -1.242 17.724 19.000 -0.056 0.000 0.818 26 A HN 0.594 nan 8.150 nan 0.000 0.443 27 L N -0.627 120.532 121.223 -0.107 0.000 2.012 27 L HA -0.132 4.208 4.340 0.001 0.000 0.210 27 L C 2.653 179.439 176.870 -0.140 0.000 1.073 27 L CA 1.523 56.302 54.840 -0.102 0.000 0.748 27 L CB -0.522 41.490 42.059 -0.078 0.000 0.891 27 L HN 0.452 nan 8.230 nan 0.000 0.431 28 G N -1.342 107.340 108.800 -0.197 0.000 2.418 28 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 28 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 28 G C 1.625 176.375 174.900 -0.250 0.000 1.158 28 G CA 0.682 45.637 45.100 -0.242 0.000 0.771 28 G HN 0.541 nan 8.290 nan 0.000 0.545 29 A N 0.461 123.088 122.820 -0.321 0.000 1.930 29 A HA 0.015 4.336 4.320 0.001 0.000 0.217 29 A C 2.619 180.136 177.584 -0.111 0.000 1.175 29 A CA 2.233 54.123 52.037 -0.244 0.000 0.627 29 A CB -0.747 18.109 19.000 -0.241 0.000 0.815 29 A HN 0.403 nan 8.150 nan 0.000 0.443 30 S N -0.476 115.170 115.700 -0.091 0.000 2.356 30 S HA -0.095 4.376 4.470 0.001 0.000 0.223 30 S C 1.936 176.530 174.600 -0.010 0.000 1.032 30 S CA 1.443 59.619 58.200 -0.040 0.000 1.005 30 S CB -0.469 62.703 63.200 -0.047 0.000 0.867 30 S HN 0.492 nan 8.310 nan 0.000 0.449 31 L N 0.749 121.946 121.223 -0.042 0.000 2.046 31 L HA 0.001 4.342 4.340 0.001 0.000 0.208 31 L C 2.826 179.727 176.870 0.052 0.000 1.077 31 L CA 1.240 56.080 54.840 0.001 0.000 0.747 31 L CB -0.986 41.037 42.059 -0.059 0.000 0.896 31 L HN 0.471 nan 8.230 nan 0.000 0.432 32 G N -0.249 108.536 108.800 -0.025 0.000 2.422 32 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 32 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 32 G C 1.710 176.610 174.900 -0.001 0.000 1.146 32 G CA 0.788 45.871 45.100 -0.028 0.000 0.769 32 G HN 0.216 nan 8.290 nan 0.000 0.547 33 R N -0.581 119.927 120.500 0.013 0.000 2.075 33 R HA -0.007 4.334 4.340 0.001 0.000 0.232 33 R C 1.378 177.703 176.300 0.042 0.000 1.126 33 R CA 0.151 56.263 56.100 0.019 0.000 0.963 33 R CB -0.849 29.465 30.300 0.022 0.000 0.858 33 R HN 0.368 nan 8.270 nan 0.000 0.435 37 N N 0.637 119.271 118.700 -0.109 0.000 2.104 37 N HA -0.113 4.628 4.740 0.001 0.000 0.190 37 N C 1.681 177.105 175.510 -0.144 0.000 1.024 37 N CA 1.705 54.691 53.050 -0.107 0.000 0.853 37 N CB -0.014 38.420 38.487 -0.087 0.000 1.008 37 N HN 0.017 nan 8.380 nan 0.000 0.424 38 S N 0.927 116.478 115.700 -0.248 0.000 2.359 38 S HA -0.088 4.383 4.470 0.001 0.000 0.224 38 S C 1.863 176.405 174.600 -0.096 0.000 1.035 38 S CA 0.887 58.956 58.200 -0.217 0.000 1.018 38 S CB -0.279 62.725 63.200 -0.327 0.000 0.876 38 S HN 0.148 nan 8.310 nan 0.000 0.448 39 L N 1.745 122.918 121.223 -0.083 0.000 2.083 39 L HA -0.050 4.290 4.340 0.001 0.000 0.209 39 L C 2.254 179.110 176.870 -0.023 0.000 1.083 39 L CA 1.566 56.387 54.840 -0.031 0.000 0.752 39 L CB -0.563 41.474 42.059 -0.037 0.000 0.899 39 L HN 0.199 nan 8.230 nan 0.000 0.433 40 K N -0.666 119.710 120.400 -0.039 0.000 2.063 40 K HA -0.179 4.142 4.320 0.001 0.000 0.208 40 K C 1.970 178.556 176.600 -0.024 0.000 1.048 40 K CA 1.227 57.497 56.287 -0.028 0.000 0.928 40 K CB -0.130 32.351 32.500 -0.032 0.000 0.713 40 K HN 0.284 nan 8.250 nan 0.000 0.442 41 E N 1.069 121.249 120.200 -0.032 0.000 2.106 41 E HA -0.180 4.170 4.350 0.001 0.000 0.192 41 E C 2.058 178.648 176.600 -0.017 0.000 0.984 41 E CA 1.200 57.584 56.400 -0.027 0.000 0.806 41 E CB -0.087 29.591 29.700 -0.036 0.000 0.750 41 E HN 0.398 nan 8.360 nan 0.000 0.458 42 Q N 0.509 120.308 119.800 -0.002 0.000 2.079 42 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 42 Q C 2.192 178.200 176.000 0.013 0.000 0.974 42 Q CA 1.215 57.029 55.803 0.019 0.000 0.840 42 Q CB -0.101 28.690 28.738 0.089 0.000 0.898 42 Q HN 0.330 nan 8.270 nan 0.000 0.430 43 E N 1.337 121.543 120.200 0.010 0.000 2.118 43 E HA -0.237 4.113 4.350 0.001 0.000 0.195 43 E C 1.386 177.985 176.600 -0.002 0.000 0.992 43 E CA 1.106 57.510 56.400 0.006 0.000 0.804 43 E CB 0.123 29.823 29.700 0.000 0.000 0.741 43 E HN 0.210 nan 8.360 nan 0.000 0.458 44 K N -0.141 120.253 120.400 -0.008 0.000 2.442 44 K HA -0.058 4.263 4.320 0.001 0.000 0.198 44 K C 1.494 178.085 176.600 -0.015 0.000 1.042 44 K CA 0.598 56.878 56.287 -0.012 0.000 0.958 44 K CB 0.101 32.592 32.500 -0.016 0.000 0.766 44 K HN 0.244 nan 8.250 nan 0.000 0.474 45 L N -0.808 120.405 121.223 -0.016 0.000 2.769 45 L HA 0.244 4.585 4.340 0.001 0.000 0.240 45 L C 0.954 177.814 176.870 -0.016 0.000 1.163 45 L CA -0.005 54.821 54.840 -0.023 0.000 0.962 45 L CB 0.450 42.486 42.059 -0.039 0.000 1.258 45 L HN 0.322 nan 8.230 nan 0.000 0.513 46 G N 1.036 109.833 108.800 -0.006 0.000 2.176 46 G HA2 -0.276 3.684 3.960 0.001 0.000 0.253 46 G HA3 -0.276 3.684 3.960 0.001 0.000 0.253 46 G C 0.163 175.071 174.900 0.013 0.000 0.979 46 G CA -0.212 44.889 45.100 0.001 0.000 0.641 46 G HN 0.296 nan 8.290 nan 0.000 0.530 47 I N 1.027 121.611 120.570 0.023 0.000 2.307 47 I HA 0.361 4.531 4.170 0.001 0.000 0.289 47 I C 0.180 176.338 176.117 0.068 0.000 1.021 47 I CA -0.269 61.068 61.300 0.061 0.000 1.224 47 I CB 1.325 39.378 38.000 0.087 0.000 1.376 47 I HN -0.072 nan 8.210 nan 0.000 0.470 48 K N 7.617 128.051 120.400 0.057 0.000 2.540 48 K HA 0.469 4.790 4.320 0.001 0.000 0.218 48 K C -0.655 175.963 176.600 0.030 0.000 1.017 48 K CA -0.516 55.792 56.287 0.035 0.000 1.029 48 K CB 1.236 33.747 32.500 0.019 0.000 1.348 48 K HN 0.512 nan 8.250 nan 0.000 0.508 49 L N 1.231 122.469 121.223 0.025 0.000 2.482 49 L HA 0.048 4.388 4.340 0.001 0.000 0.273 49 L C 0.756 177.609 176.870 -0.028 0.000 1.228 49 L CA -0.013 54.815 54.840 -0.019 0.000 0.827 49 L CB 0.283 42.296 42.059 -0.077 0.000 1.099 49 L HN 0.534 nan 8.230 nan 0.000 0.494 50 D N 1.794 122.171 120.400 -0.039 0.000 2.336 50 D HA 0.029 4.669 4.640 0.001 0.000 0.249 50 D C 0.737 177.014 176.300 -0.038 0.000 1.213 50 D CA -0.016 53.965 54.000 -0.031 0.000 0.870 50 D CB 1.010 41.794 40.800 -0.028 0.000 1.076 50 D HN 0.394 nan 8.370 nan 0.000 0.483 51 K N 2.510 122.892 120.400 -0.030 0.000 2.209 51 K HA -0.117 4.204 4.320 0.001 0.000 0.204 51 K C 0.976 177.558 176.600 -0.029 0.000 1.048 51 K CA 0.772 57.040 56.287 -0.032 0.000 0.940 51 K CB 0.372 32.857 32.500 -0.025 0.000 0.729 51 K HN 0.441 nan 8.250 nan 0.000 0.451 52 D N 0.799 121.185 120.400 -0.023 0.000 2.117 52 D HA -0.122 4.518 4.640 0.001 0.000 0.198 52 D C 2.044 178.330 176.300 -0.022 0.000 0.982 52 D CA 0.986 54.974 54.000 -0.019 0.000 0.828 52 D CB 0.082 40.874 40.800 -0.013 0.000 0.967 52 D HN 0.138 nan 8.370 nan 0.000 0.464 53 Q N 0.410 120.193 119.800 -0.028 0.000 2.167 53 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 53 Q C 2.458 178.434 176.000 -0.040 0.000 0.970 53 Q CA 0.233 56.017 55.803 -0.032 0.000 0.855 53 Q CB -0.274 28.441 28.738 -0.039 0.000 0.911 53 Q HN 0.349 nan 8.270 nan 0.000 0.438 54 L N 0.277 121.470 121.223 -0.049 0.000 2.046 54 L HA -0.172 4.169 4.340 0.001 0.000 0.208 54 L C 2.015 178.860 176.870 -0.042 0.000 1.077 54 L CA 0.904 55.710 54.840 -0.056 0.000 0.747 54 L CB -0.136 41.884 42.059 -0.065 0.000 0.896 54 L HN 0.136 nan 8.230 nan 0.000 0.432 55 I N 0.033 120.582 120.570 -0.035 0.000 2.394 55 I HA -0.192 3.979 4.170 0.001 0.000 0.251 55 I C 2.764 178.870 176.117 -0.018 0.000 1.136 55 I CA 1.336 62.618 61.300 -0.030 0.000 1.425 55 I CB -1.703 36.281 38.000 -0.026 0.000 1.079 55 I HN 0.309 nan 8.210 nan 0.000 0.425 56 A N 1.048 123.860 122.820 -0.014 0.000 1.902 56 A HA -0.081 4.240 4.320 0.001 0.000 0.217 56 A C 2.513 180.098 177.584 0.001 0.000 1.181 56 A CA 1.763 53.798 52.037 -0.004 0.000 0.623 56 A CB -1.268 17.728 19.000 -0.006 0.000 0.818 56 A HN 0.408 nan 8.150 nan 0.000 0.443 57 G N -0.397 108.397 108.800 -0.010 0.000 2.418 57 G HA2 -0.133 3.827 3.960 0.001 0.000 0.217 57 G HA3 -0.133 3.827 3.960 0.001 0.000 0.217 57 G C 1.517 176.423 174.900 0.010 0.000 1.158 57 G CA 1.321 46.418 45.100 -0.005 0.000 0.771 57 G HN 0.323 nan 8.290 nan 0.000 0.545 58 V N 0.615 120.527 119.914 -0.003 0.000 2.255 58 V HA -0.288 3.833 4.120 0.001 0.000 0.247 58 V C 2.901 179.020 176.094 0.042 0.000 1.051 58 V CA 2.408 64.705 62.300 -0.004 0.000 1.018 58 V CB -0.819 30.970 31.823 -0.057 0.000 0.641 58 V HN 0.430 nan 8.190 nan 0.000 0.445 59 Q N -0.314 119.508 119.800 0.036 0.000 2.020 59 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 59 Q C 2.142 178.212 176.000 0.115 0.000 0.982 59 Q CA 1.924 57.777 55.803 0.085 0.000 0.838 59 Q CB -0.312 28.457 28.738 0.050 0.000 0.899 59 Q HN 0.619 nan 8.270 nan 0.000 0.423 60 D N 0.419 120.860 120.400 0.069 0.000 2.097 60 D HA -0.148 4.493 4.640 0.001 0.000 0.195 60 D C 1.796 178.136 176.300 0.067 0.000 0.989 60 D CA 1.495 55.528 54.000 0.055 0.000 0.827 60 D CB -0.325 40.494 40.800 0.030 0.000 0.966 60 D HN 0.283 nan 8.370 nan 0.000 0.456 61 A N 0.280 123.147 122.820 0.078 0.000 1.933 61 A HA -0.163 4.158 4.320 0.001 0.000 0.218 61 A C 2.040 179.704 177.584 0.134 0.000 1.175 61 A CA 0.829 52.917 52.037 0.084 0.000 0.628 61 A CB -0.935 18.112 19.000 0.077 0.000 0.814 61 A HN 0.210 nan 8.150 nan 0.000 0.444 62 F N 0.629 120.576 119.950 -0.005 0.000 2.333 62 F HA 0.046 4.574 4.527 0.001 0.000 0.300 62 F C 2.138 177.937 175.800 -0.002 0.000 1.083 62 F CA 0.717 58.715 58.000 -0.004 0.000 1.395 62 F CB -0.095 38.902 39.000 -0.004 0.000 1.056 62 F HN 0.218 nan 8.300 nan 0.000 0.529 63 A N -0.873 121.969 122.820 0.037 0.000 2.345 63 A HA 0.176 4.497 4.320 0.001 0.000 0.225 63 A C 0.446 178.005 177.584 -0.042 0.000 1.243 63 A CA 0.518 52.530 52.037 -0.041 0.000 0.875 63 A CB -0.405 18.606 19.000 0.019 0.000 0.929 63 A HN 0.382 nan 8.150 nan 0.000 0.502 64 D N -0.557 119.825 120.400 -0.030 0.000 2.870 64 D HA -0.139 4.502 4.640 0.001 0.000 0.228 64 D C 0.102 176.397 176.300 -0.008 0.000 1.147 64 D CA 1.309 55.296 54.000 -0.022 0.000 0.757 64 D CB -1.195 39.579 40.800 -0.043 0.000 1.091 64 D HN 0.649 nan 8.370 nan 0.000 0.429 65 K N -0.067 120.336 120.400 0.005 0.000 2.792 65 K HA 0.133 4.453 4.320 0.001 0.000 0.207 65 K C 0.150 176.757 176.600 0.012 0.000 1.103 65 K CA -0.236 56.055 56.287 0.007 0.000 1.048 65 K CB 1.268 33.772 32.500 0.007 0.000 0.777 65 K HN 0.012 nan 8.250 nan 0.000 0.468 66 S N 1.206 116.915 115.700 0.014 0.000 2.552 66 S HA 0.020 4.491 4.470 0.001 0.000 0.289 66 S C 0.968 175.573 174.600 0.007 0.000 1.304 66 S CA 0.103 58.311 58.200 0.014 0.000 1.063 66 S CB 0.587 63.796 63.200 0.015 0.000 0.848 66 S HN 0.280 nan 8.310 nan 0.000 0.499 67 K N 3.155 123.558 120.400 0.005 0.000 2.504 67 K HA 0.159 4.480 4.320 0.001 0.000 0.195 67 K C -0.152 176.449 176.600 0.001 0.000 1.036 67 K CA 0.605 56.893 56.287 0.002 0.000 0.984 67 K CB -0.087 32.413 32.500 0.000 0.000 0.788 67 K HN 0.529 nan 8.250 nan 0.000 0.488 68 L N 1.291 122.515 121.223 0.002 0.000 2.341 68 L HA 0.204 4.545 4.340 0.001 0.000 0.278 68 L C 0.338 177.211 176.870 0.004 0.000 1.005 68 L CA -0.863 53.978 54.840 0.002 0.000 0.818 68 L CB 1.827 43.885 42.059 -0.001 0.000 1.259 68 L HN 0.033 nan 8.230 nan 0.000 0.418 69 S N 0.300 116.003 115.700 0.004 0.000 2.606 69 S HA 0.060 4.530 4.470 0.001 0.000 0.257 69 S C 0.647 175.251 174.600 0.007 0.000 1.327 69 S CA -0.594 57.609 58.200 0.005 0.000 0.984 69 S CB 0.898 64.101 63.200 0.005 0.000 0.941 69 S HN 0.608 nan 8.310 nan 0.000 0.576 70 D N 0.348 120.752 120.400 0.007 0.000 2.123 70 D HA -0.169 4.471 4.640 0.001 0.000 0.196 70 D C 1.953 178.259 176.300 0.010 0.000 0.992 70 D CA 1.595 55.601 54.000 0.009 0.000 0.833 70 D CB -0.427 40.379 40.800 0.009 0.000 0.954 70 D HN 0.794 nan 8.370 nan 0.000 0.455 71 Q N 0.821 120.626 119.800 0.009 0.000 2.084 71 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 71 Q C 1.686 177.693 176.000 0.011 0.000 0.978 71 Q CA 1.333 57.142 55.803 0.010 0.000 0.844 71 Q CB 0.076 28.819 28.738 0.008 0.000 0.898 71 Q HN 0.325 nan 8.270 nan 0.000 0.426 72 E N 0.403 120.608 120.200 0.010 0.000 2.072 72 E HA -0.121 4.229 4.350 0.001 0.000 0.190 72 E C 2.144 178.751 176.600 0.011 0.000 0.982 72 E CA 1.062 57.468 56.400 0.010 0.000 0.803 72 E CB -0.053 29.651 29.700 0.007 0.000 0.755 72 E HN 0.409 nan 8.360 nan 0.000 0.453 73 I N 1.371 121.946 120.570 0.009 0.000 2.118 73 I HA -0.317 3.853 4.170 0.001 0.000 0.241 73 I C 2.701 178.829 176.117 0.018 0.000 1.070 73 I CA 1.366 62.671 61.300 0.009 0.000 1.327 73 I CB -0.286 37.719 38.000 0.009 0.000 1.034 73 I HN 0.188 nan 8.210 nan 0.000 0.405 74 E N 0.477 120.689 120.200 0.020 0.000 2.051 74 E HA -0.293 4.058 4.350 0.001 0.000 0.192 74 E C 2.223 178.842 176.600 0.032 0.000 0.991 74 E CA 1.284 57.700 56.400 0.027 0.000 0.799 74 E CB -0.091 29.622 29.700 0.022 0.000 0.748 74 E HN 0.392 nan 8.360 nan 0.000 0.449 75 Q N 0.260 120.076 119.800 0.026 0.000 2.084 75 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 75 Q C 2.009 178.034 176.000 0.041 0.000 0.978 75 Q CA 1.984 57.804 55.803 0.029 0.000 0.844 75 Q CB -0.279 28.472 28.738 0.022 0.000 0.898 75 Q HN 0.250 nan 8.270 nan 0.000 0.426 76 T N 1.936 116.512 114.554 0.037 0.000 2.708 76 T HA -0.074 4.276 4.350 0.001 0.000 0.266 76 T C 2.000 176.751 174.700 0.086 0.000 1.037 76 T CA 1.276 63.404 62.100 0.047 0.000 1.146 76 T CB -0.214 68.664 68.868 0.016 0.000 0.865 76 T HN 0.256 nan 8.240 nan 0.000 0.435 77 L N 0.717 121.986 121.223 0.076 0.000 2.141 77 L HA -0.103 4.237 4.340 0.001 0.000 0.209 77 L C 2.852 179.807 176.870 0.141 0.000 1.094 77 L CA 1.227 56.143 54.840 0.127 0.000 0.763 77 L CB -0.599 41.514 42.059 0.089 0.000 0.908 77 L HN 0.337 nan 8.230 nan 0.000 0.437 78 Q N -0.192 119.661 119.800 0.088 0.000 2.079 78 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 78 Q C 2.492 178.531 176.000 0.065 0.000 0.974 78 Q CA 1.456 57.298 55.803 0.065 0.000 0.840 78 Q CB -0.156 28.607 28.738 0.041 0.000 0.898 78 Q HN 0.555 nan 8.270 nan 0.000 0.430 79 A N 0.534 123.401 122.820 0.079 0.000 1.902 79 A HA -0.196 4.125 4.320 0.001 0.000 0.217 79 A C 1.835 179.477 177.584 0.097 0.000 1.181 79 A CA 1.065 53.145 52.037 0.072 0.000 0.623 79 A CB -0.760 18.283 19.000 0.073 0.000 0.818 79 A HN 0.427 nan 8.150 nan 0.000 0.443 80 F N 1.099 121.049 119.950 0.000 0.000 2.134 80 F HA -0.158 4.370 4.527 0.001 0.000 0.299 80 F C 2.151 177.950 175.800 -0.003 0.000 1.097 80 F CA 2.107 60.106 58.000 -0.002 0.000 1.264 80 F CB -0.389 38.610 39.000 -0.002 0.000 1.001 80 F HN 0.387 nan 8.300 nan 0.000 0.479 81 E N 0.004 120.187 120.200 -0.029 0.000 2.118 81 E HA -0.227 4.124 4.350 0.001 0.000 0.195 81 E C 2.344 178.851 176.600 -0.154 0.000 0.992 81 E CA 1.175 57.506 56.400 -0.116 0.000 0.804 81 E CB -0.439 29.256 29.700 -0.009 0.000 0.741 81 E HN 0.489 nan 8.360 nan 0.000 0.458 82 A N 1.356 124.117 122.820 -0.097 0.000 1.930 82 A HA -0.179 4.142 4.320 0.001 0.000 0.217 82 A C 2.088 179.598 177.584 -0.123 0.000 1.175 82 A CA 1.388 53.375 52.037 -0.084 0.000 0.627 82 A CB -0.400 18.576 19.000 -0.040 0.000 0.815 82 A HN 0.097 nan 8.150 nan 0.000 0.443 83 R N -0.263 120.135 120.500 -0.170 0.000 2.081 83 R HA -0.099 4.242 4.340 0.001 0.000 0.235 83 R C 1.879 178.025 176.300 -0.257 0.000 1.131 83 R CA 1.827 57.813 56.100 -0.189 0.000 0.960 83 R CB -0.454 29.730 30.300 -0.193 0.000 0.856 83 R HN 0.269 nan 8.270 nan 0.000 0.436 84 V N 1.545 121.207 119.914 -0.420 0.000 2.287 84 V HA -0.259 3.862 4.120 0.001 0.000 0.248 84 V C 2.228 178.206 176.094 -0.194 0.000 1.053 84 V CA 2.095 64.174 62.300 -0.367 0.000 1.027 84 V CB -0.409 31.145 31.823 -0.448 0.000 0.646 84 V HN 0.393 nan 8.190 nan 0.000 0.447 85 K N -0.255 120.051 120.400 -0.156 0.000 2.148 85 K HA -0.133 4.187 4.320 0.001 0.000 0.204 85 K C 2.476 179.028 176.600 -0.080 0.000 1.050 85 K CA 1.464 57.692 56.287 -0.098 0.000 0.942 85 K CB -0.293 32.161 32.500 -0.076 0.000 0.724 85 K HN 0.417 nan 8.250 nan 0.000 0.446 86 S N 0.411 116.060 115.700 -0.086 0.000 2.368 86 S HA -0.104 4.367 4.470 0.001 0.000 0.224 86 S C 1.954 176.518 174.600 -0.060 0.000 1.029 86 S CA 1.514 59.676 58.200 -0.063 0.000 0.988 86 S CB -0.088 63.077 63.200 -0.058 0.000 0.838 86 S HN 0.178 nan 8.310 nan 0.000 0.462 87 S N 1.415 117.068 115.700 -0.077 0.000 2.402 87 S HA 0.078 4.548 4.470 0.001 0.000 0.229 87 S C 2.196 176.763 174.600 -0.055 0.000 1.021 87 S CA 0.943 59.105 58.200 -0.064 0.000 0.974 87 S CB -0.616 62.538 63.200 -0.077 0.000 0.800 87 S HN 0.697 nan 8.310 nan 0.000 0.484 88 A N 1.349 124.132 122.820 -0.063 0.000 1.902 88 A HA -0.185 4.135 4.320 0.001 0.000 0.217 88 A C 2.131 179.691 177.584 -0.040 0.000 1.181 88 A CA 1.888 53.894 52.037 -0.051 0.000 0.623 88 A CB -0.728 18.239 19.000 -0.055 0.000 0.818 88 A HN 0.425 nan 8.150 nan 0.000 0.443 89 Q N -0.070 119.707 119.800 -0.039 0.000 2.079 89 Q HA 0.010 4.350 4.340 0.001 0.000 0.200 89 Q C 2.029 178.014 176.000 -0.026 0.000 0.974 89 Q CA 2.101 57.886 55.803 -0.030 0.000 0.840 89 Q CB -0.691 28.029 28.738 -0.029 0.000 0.898 89 Q HN 0.535 nan 8.270 nan 0.000 0.430 90 A N 0.885 123.688 122.820 -0.027 0.000 1.883 90 A HA -0.175 4.145 4.320 0.001 0.000 0.217 90 A C 1.455 179.027 177.584 -0.020 0.000 1.186 90 A CA 1.441 53.465 52.037 -0.022 0.000 0.624 90 A CB -0.704 18.282 19.000 -0.023 0.000 0.822 90 A HN 0.430 nan 8.150 nan 0.000 0.444 94 K N 1.358 121.752 120.400 -0.010 0.000 2.057 94 K HA -0.117 4.204 4.320 0.001 0.000 0.206 94 K C 1.260 177.855 176.600 -0.008 0.000 1.050 94 K CA 1.929 58.211 56.287 -0.008 0.000 0.935 94 K CB 0.124 32.619 32.500 -0.008 0.000 0.715 94 K HN -0.102 nan 8.250 nan 0.000 0.439 95 D N 0.598 120.992 120.400 -0.011 0.000 2.117 95 D HA -0.126 4.515 4.640 0.001 0.000 0.197 95 D C 1.801 178.094 176.300 -0.011 0.000 0.987 95 D CA 1.324 55.316 54.000 -0.013 0.000 0.829 95 D CB -0.270 40.519 40.800 -0.018 0.000 0.961 95 D HN 0.358 nan 8.370 nan 0.000 0.460 96 A N 1.064 123.878 122.820 -0.010 0.000 1.908 96 A HA -0.106 4.214 4.320 0.001 0.000 0.218 96 A C 2.311 179.893 177.584 -0.002 0.000 1.181 96 A CA 2.457 54.490 52.037 -0.006 0.000 0.627 96 A CB -0.756 18.241 19.000 -0.005 0.000 0.818 96 A HN 0.251 nan 8.150 nan 0.000 0.445 97 A N -0.174 122.645 122.820 -0.001 0.000 1.873 97 A HA -0.133 4.188 4.320 0.001 0.000 0.215 97 A C 1.790 179.377 177.584 0.004 0.000 1.186 97 A CA 1.802 53.840 52.037 0.002 0.000 0.616 97 A CB -0.579 18.422 19.000 0.002 0.000 0.823 97 A HN 0.447 nan 8.150 nan 0.000 0.442 98 D N 0.330 120.730 120.400 0.001 0.000 2.097 98 D HA -0.130 4.510 4.640 0.001 0.000 0.195 98 D C 1.621 177.923 176.300 0.003 0.000 0.989 98 D CA 1.296 55.297 54.000 0.003 0.000 0.827 98 D CB -0.390 40.410 40.800 -0.001 0.000 0.966 98 D HN 0.354 nan 8.370 nan 0.000 0.456 99 N N 0.592 119.290 118.700 -0.003 0.000 2.188 99 N HA -0.141 4.600 4.740 0.001 0.000 0.184 99 N C 1.723 177.234 175.510 0.003 0.000 1.018 99 N CA 0.692 53.738 53.050 -0.007 0.000 0.858 99 N CB -0.270 38.207 38.487 -0.017 0.000 0.989 99 N HN 0.250 nan 8.380 nan 0.000 0.426 100 E N 0.943 121.147 120.200 0.007 0.000 2.085 100 E HA -0.065 4.285 4.350 0.001 0.000 0.194 100 E C 1.765 178.379 176.600 0.024 0.000 0.994 100 E CA 1.410 57.819 56.400 0.016 0.000 0.801 100 E CB -0.230 29.478 29.700 0.014 0.000 0.743 100 E HN 0.328 nan 8.360 nan 0.000 0.453 101 A N 0.520 123.352 122.820 0.021 0.000 1.873 101 A HA -0.162 4.158 4.320 0.001 0.000 0.215 101 A C 2.065 179.672 177.584 0.039 0.000 1.186 101 A CA 1.754 53.808 52.037 0.028 0.000 0.616 101 A CB -0.408 18.605 19.000 0.022 0.000 0.823 101 A HN 0.181 nan 8.150 nan 0.000 0.442 102 K N -0.577 119.844 120.400 0.034 0.000 2.057 102 K HA -0.078 4.242 4.320 0.001 0.000 0.207 102 K C 2.083 178.728 176.600 0.076 0.000 1.049 102 K CA 1.180 57.496 56.287 0.048 0.000 0.931 102 K CB -0.459 32.057 32.500 0.026 0.000 0.714 102 K HN 0.461 nan 8.250 nan 0.000 0.440 103 G N 1.536 110.366 108.800 0.051 0.000 2.418 103 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 103 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 103 G C 1.424 176.400 174.900 0.127 0.000 1.158 103 G CA 0.839 45.980 45.100 0.068 0.000 0.771 103 G HN 0.241 nan 8.290 nan 0.000 0.545 104 K N 0.507 120.962 120.400 0.091 0.000 2.097 104 K HA -0.087 4.233 4.320 0.001 0.000 0.206 104 K C 2.279 178.940 176.600 0.101 0.000 1.049 104 K CA 1.587 57.927 56.287 0.088 0.000 0.933 104 K CB -0.149 32.386 32.500 0.058 0.000 0.717 104 K HN 0.470 nan 8.250 nan 0.000 0.442 105 E N -0.644 119.618 120.200 0.104 0.000 2.072 105 E HA -0.222 4.128 4.350 0.001 0.000 0.190 105 E C 1.881 178.557 176.600 0.127 0.000 0.982 105 E CA 0.890 57.347 56.400 0.094 0.000 0.803 105 E CB -0.241 29.508 29.700 0.082 0.000 0.755 105 E HN 0.421 nan 8.360 nan 0.000 0.453 106 Y N 1.431 121.756 120.300 0.040 0.000 2.145 106 Y HA -0.184 4.367 4.550 0.000 0.000 0.286 106 Y C 2.249 178.204 175.900 0.092 0.000 1.145 106 Y CA 2.005 60.135 58.100 0.050 0.000 1.148 106 Y CB 0.000 38.474 38.460 0.024 0.000 0.981 106 Y HN -0.066 nan 8.280 nan 0.000 0.507 107 R N -0.022 120.654 120.500 0.293 0.000 2.081 107 R HA -0.154 4.187 4.340 0.001 0.000 0.235 107 R C 2.099 178.473 176.300 0.123 0.000 1.131 107 R CA 1.523 57.764 56.100 0.235 0.000 0.960 107 R CB -0.331 30.092 30.300 0.205 0.000 0.856 107 R HN 0.416 nan 8.270 nan 0.000 0.436 108 E N 0.873 121.120 120.200 0.078 0.000 2.077 108 E HA -0.186 4.165 4.350 0.001 0.000 0.193 108 E C 1.862 178.461 176.600 -0.002 0.000 0.989 108 E CA 1.001 57.420 56.400 0.031 0.000 0.800 108 E CB -0.065 29.652 29.700 0.028 0.000 0.746 108 E HN 0.282 nan 8.360 nan 0.000 0.452 109 K N 0.074 120.468 120.400 -0.009 0.000 2.002 109 K HA -0.150 4.170 4.320 0.001 0.000 0.209 109 K C 2.151 178.727 176.600 -0.040 0.000 1.048 109 K CA 1.026 57.291 56.287 -0.037 0.000 0.930 109 K CB -0.279 32.189 32.500 -0.053 0.000 0.714 109 K HN -0.002 nan 8.250 nan 0.000 0.438 110 F N 1.488 121.306 119.950 -0.221 0.000 2.161 110 F HA -0.114 4.413 4.527 0.001 0.000 0.300 110 F C 1.915 177.641 175.800 -0.124 0.000 1.089 110 F CA 1.359 59.233 58.000 -0.211 0.000 1.282 110 F CB -0.577 38.254 39.000 -0.282 0.000 1.010 110 F HN 0.103 nan 8.300 nan 0.000 0.485 111 A N -0.009 122.700 122.820 -0.185 0.000 2.070 111 A HA -0.172 4.149 4.320 0.001 0.000 0.220 111 A C 2.162 179.590 177.584 -0.259 0.000 1.159 111 A CA 1.517 53.398 52.037 -0.259 0.000 0.656 111 A CB -0.636 18.305 19.000 -0.099 0.000 0.800 111 A HN 0.496 nan 8.150 nan 0.000 0.453 112 K N 0.257 120.539 120.400 -0.196 0.000 2.365 112 K HA 0.044 4.365 4.320 0.001 0.000 0.197 112 K C 0.060 176.552 176.600 -0.179 0.000 1.042 112 K CA 0.149 56.343 56.287 -0.156 0.000 0.987 112 K CB 0.145 32.586 32.500 -0.098 0.000 0.779 112 K HN 0.611 nan 8.250 nan 0.000 0.484 113 E N 1.996 122.046 120.200 -0.249 0.000 2.404 113 E HA -0.015 4.336 4.350 0.001 0.000 0.261 113 E C -0.272 176.199 176.600 -0.215 0.000 1.074 113 E CA -0.100 56.169 56.400 -0.218 0.000 0.917 113 E CB 0.587 30.144 29.700 -0.238 0.000 0.965 113 E HN -0.008 nan 8.360 nan 0.000 0.433 114 K N 0.556 120.873 120.400 -0.138 0.000 2.484 114 K HA -0.009 4.312 4.320 0.001 0.000 0.280 114 K C 0.754 177.277 176.600 -0.129 0.000 1.013 114 K CA 1.014 57.233 56.287 -0.113 0.000 1.029 114 K CB 0.055 32.514 32.500 -0.068 0.000 0.902 114 K HN 0.722 nan 8.250 nan 0.000 0.481 115 G N 2.002 110.727 108.800 -0.126 0.000 2.205 115 G HA2 -0.243 3.718 3.960 0.001 0.000 0.261 115 G HA3 -0.243 3.718 3.960 0.001 0.000 0.261 115 G C -0.111 174.678 174.900 -0.185 0.000 0.980 115 G CA 0.196 45.226 45.100 -0.116 0.000 0.632 115 G HN 0.518 nan 8.290 nan 0.000 0.533 116 V N 0.788 120.524 119.914 -0.297 0.000 2.567 116 V HA 0.633 4.754 4.120 0.001 0.000 0.289 116 V C 0.462 176.309 176.094 -0.412 0.000 1.049 116 V CA -0.259 61.780 62.300 -0.435 0.000 0.969 116 V CB 1.638 33.012 31.823 -0.749 0.000 0.995 116 V HN 0.330 nan 8.190 nan 0.000 0.471 117 K N 1.660 121.718 120.400 -0.570 0.000 2.328 117 K HA 0.692 5.013 4.320 0.001 0.000 0.246 117 K C -0.842 175.434 176.600 -0.540 0.000 0.955 117 K CA -0.679 55.257 56.287 -0.586 0.000 0.817 117 K CB 2.256 34.311 32.500 -0.742 0.000 1.208 117 K HN 0.668 nan 8.250 nan 0.000 0.432 118 T N 1.083 115.476 114.554 -0.269 0.000 2.792 118 T HA 0.242 4.593 4.350 0.001 0.000 0.280 118 T C -0.113 174.593 174.700 0.009 0.000 0.990 118 T CA -0.695 61.347 62.100 -0.097 0.000 0.960 118 T CB 1.286 70.122 68.868 -0.055 0.000 0.939 118 T HN 0.688 nan 8.240 nan 0.000 0.439 119 S N 1.752 117.533 115.700 0.135 0.000 2.681 119 S HA 0.269 4.739 4.470 0.001 0.000 0.270 119 S C 1.872 176.521 174.600 0.083 0.000 1.209 119 S CA -0.089 58.207 58.200 0.161 0.000 0.988 119 S CB 0.766 64.090 63.200 0.207 0.000 1.006 119 S HN 0.720 nan 8.310 nan 0.000 0.558 120 S N 0.046 115.786 115.700 0.066 0.000 2.420 120 S HA -0.164 4.307 4.470 0.001 0.000 0.237 120 S C 1.705 176.328 174.600 0.039 0.000 1.023 120 S CA 1.567 59.792 58.200 0.042 0.000 0.991 120 S CB -1.670 61.550 63.200 0.033 0.000 0.792 120 S HN 1.077 nan 8.310 nan 0.000 0.488 121 T N -3.244 111.338 114.554 0.047 0.000 3.065 121 T HA 0.512 4.863 4.350 0.001 0.000 0.252 121 T C 1.615 176.343 174.700 0.046 0.000 1.099 121 T CA 0.722 62.845 62.100 0.039 0.000 1.063 121 T CB -0.066 68.824 68.868 0.036 0.000 0.948 121 T HN 1.189 nan 8.240 nan 0.000 0.506 122 G N 0.875 109.710 108.800 0.059 0.000 2.179 122 G HA2 -0.176 3.785 3.960 0.001 0.000 0.220 122 G HA3 -0.176 3.785 3.960 0.001 0.000 0.220 122 G C -0.128 174.825 174.900 0.089 0.000 0.990 122 G CA -0.119 45.019 45.100 0.063 0.000 0.646 122 G HN 0.751 nan 8.290 nan 0.000 0.517 123 L N 1.877 123.164 121.223 0.107 0.000 2.490 123 L HA 0.561 4.902 4.340 0.001 0.000 0.274 123 L C 0.415 177.404 176.870 0.200 0.000 1.201 123 L CA -0.014 54.914 54.840 0.147 0.000 0.869 123 L CB 1.122 43.266 42.059 0.142 0.000 1.123 123 L HN 0.155 nan 8.230 nan 0.000 0.484 124 V N 6.868 126.907 119.914 0.210 0.000 2.435 124 V HA 0.530 4.650 4.120 0.001 0.000 0.290 124 V C -0.613 175.657 176.094 0.294 0.000 1.030 124 V CA -0.424 61.988 62.300 0.186 0.000 0.881 124 V CB 1.001 32.954 31.823 0.216 0.000 0.983 124 V HN 0.809 nan 8.190 nan 0.000 0.445 125 Y N 1.620 121.990 120.300 0.116 0.000 2.597 125 Y HA 0.759 5.309 4.550 0.000 0.000 0.340 125 Y C -0.822 175.129 175.900 0.086 0.000 1.097 125 Y CA -1.209 56.963 58.100 0.121 0.000 1.037 125 Y CB 1.909 40.397 38.460 0.046 0.000 1.305 125 Y HN 0.544 nan 8.280 nan 0.000 0.463 126 Q N 2.700 122.671 119.800 0.285 0.000 2.294 126 Q HA 0.579 4.919 4.340 0.001 0.000 0.264 126 Q C -1.958 174.164 176.000 0.203 0.000 0.992 126 Q CA -0.840 55.062 55.803 0.165 0.000 0.747 126 Q CB 2.213 31.073 28.738 0.203 0.000 1.262 126 Q HN 0.821 nan 8.270 nan 0.000 0.452 127 V N 4.660 124.687 119.914 0.188 0.000 2.555 127 V HA 0.057 4.177 4.120 0.001 0.000 0.286 127 V C 0.867 177.018 176.094 0.095 0.000 1.044 127 V CA 0.118 62.503 62.300 0.142 0.000 1.026 127 V CB 1.252 33.152 31.823 0.128 0.000 0.981 127 V HN 0.790 nan 8.190 nan 0.000 0.480 128 V N 3.488 123.453 119.914 0.085 0.000 2.690 128 V HA 0.203 4.324 4.120 0.001 0.000 0.240 128 V C 0.611 176.738 176.094 0.055 0.000 1.078 128 V CA 0.783 63.125 62.300 0.070 0.000 1.102 128 V CB 0.049 31.918 31.823 0.076 0.000 0.800 128 V HN 0.907 nan 8.190 nan 0.000 0.479 129 E N -0.980 119.252 120.200 0.053 0.000 2.275 129 E HA 0.575 4.925 4.350 0.001 0.000 0.270 129 E C 0.330 176.952 176.600 0.038 0.000 0.882 129 E CA 0.209 56.634 56.400 0.042 0.000 0.758 129 E CB 2.188 31.913 29.700 0.041 0.000 1.195 129 E HN 0.122 nan 8.360 nan 0.000 0.419 130 A N 3.129 125.968 122.820 0.031 0.000 1.930 130 A HA 0.203 4.524 4.320 0.001 0.000 0.217 130 A C 1.191 178.786 177.584 0.019 0.000 1.175 130 A CA 1.547 53.599 52.037 0.025 0.000 0.627 130 A CB -0.790 18.223 19.000 0.022 0.000 0.815 130 A HN 0.946 nan 8.150 nan 0.000 0.443 131 G N -1.439 107.373 108.800 0.020 0.000 2.693 131 G HA2 -0.132 3.828 3.960 0.001 0.000 0.226 131 G HA3 -0.132 3.828 3.960 0.001 0.000 0.226 131 G C -0.245 174.661 174.900 0.011 0.000 1.354 131 G CA 0.192 45.302 45.100 0.017 0.000 0.873 131 G HN 1.001 nan 8.290 nan 0.000 0.562 132 K N -0.388 120.017 120.400 0.008 0.000 2.550 132 K HA 0.641 4.962 4.320 0.001 0.000 0.252 132 K C 0.328 176.930 176.600 0.002 0.000 0.943 132 K CA 0.553 56.843 56.287 0.006 0.000 0.806 132 K CB 1.162 33.666 32.500 0.007 0.000 1.289 132 K HN 2.628 nan 8.250 nan 0.000 0.435 133 G N 2.104 110.904 108.800 0.000 0.000 2.247 133 G HA2 -0.033 3.928 3.960 0.001 0.000 0.229 133 G HA3 -0.033 3.928 3.960 0.001 0.000 0.229 133 G C -1.617 173.280 174.900 -0.005 0.000 1.345 133 G CA -0.790 44.309 45.100 -0.003 0.000 1.100 133 G HN 0.470 nan 8.290 nan 0.000 0.473 134 E N 0.645 120.841 120.200 -0.008 0.000 2.313 134 E HA 0.588 4.938 4.350 0.001 0.000 0.272 134 E C 0.564 177.157 176.600 -0.012 0.000 1.038 134 E CA 0.086 56.480 56.400 -0.009 0.000 0.863 134 E CB 1.416 31.110 29.700 -0.011 0.000 1.060 134 E HN 1.132 nan 8.360 nan 0.000 0.402 135 A N 4.114 126.926 122.820 -0.012 0.000 2.450 135 A HA 0.350 4.671 4.320 0.001 0.000 0.255 135 A C -2.111 175.463 177.584 -0.017 0.000 1.096 135 A CA -1.252 50.775 52.037 -0.016 0.000 0.778 135 A CB -0.386 18.604 19.000 -0.016 0.000 1.031 135 A HN 0.287 nan 8.150 nan 0.000 0.494 136 P HA 0.168 nan 4.420 nan 0.000 0.262 136 P C -0.458 176.834 177.300 -0.014 0.000 1.182 136 P CA 0.450 63.538 63.100 -0.020 0.000 0.761 136 P CB 0.399 32.087 31.700 -0.020 0.000 0.795 137 K N 2.021 122.414 120.400 -0.011 0.000 2.295 137 K HA 0.271 4.592 4.320 0.001 0.000 0.239 137 K C 0.963 177.564 176.600 0.002 0.000 0.991 137 K CA -0.581 55.703 56.287 -0.005 0.000 0.845 137 K CB 0.449 32.945 32.500 -0.007 0.000 1.197 137 K HN 0.132 nan 8.250 nan 0.000 0.441 138 D N -0.031 120.372 120.400 0.006 0.000 2.133 138 D HA -0.182 4.459 4.640 0.001 0.000 0.192 138 D C 1.168 177.477 176.300 0.015 0.000 1.001 138 D CA 2.004 56.013 54.000 0.014 0.000 0.844 138 D CB -0.137 40.669 40.800 0.011 0.000 0.944 138 D HN 0.548 nan 8.370 nan 0.000 0.447 139 S N -0.150 115.554 115.700 0.007 0.000 2.603 139 S HA 0.002 4.472 4.470 0.001 0.000 0.220 139 S C 0.388 174.987 174.600 -0.002 0.000 0.967 139 S CA -0.361 57.842 58.200 0.005 0.000 0.920 139 S CB 0.170 63.371 63.200 0.002 0.000 0.773 139 S HN -0.042 nan 8.310 nan 0.000 0.529 140 D N 2.613 123.008 120.400 -0.008 0.000 2.357 140 D HA 0.269 4.910 4.640 0.001 0.000 0.242 140 D C -0.179 176.096 176.300 -0.042 0.000 1.153 140 D CA 0.456 54.441 54.000 -0.025 0.000 0.918 140 D CB 0.936 41.716 40.800 -0.032 0.000 1.181 140 D HN 0.097 nan 8.370 nan 0.000 0.435 141 T N 0.518 115.034 114.554 -0.064 0.000 2.799 141 T HA 0.464 4.814 4.350 0.001 0.000 0.286 141 T C 0.097 174.691 174.700 -0.176 0.000 0.973 141 T CA -0.719 61.316 62.100 -0.109 0.000 1.035 141 T CB 0.957 69.777 68.868 -0.081 0.000 0.932 141 T HN 0.213 nan 8.240 nan 0.000 0.469 142 V N 1.028 120.738 119.914 -0.340 0.000 2.715 142 V HA 0.892 5.013 4.120 0.001 0.000 0.310 142 V C -0.618 175.204 176.094 -0.453 0.000 1.054 142 V CA -0.926 61.143 62.300 -0.385 0.000 0.928 142 V CB 1.837 33.393 31.823 -0.446 0.000 1.007 142 V HN 0.576 nan 8.190 nan 0.000 0.437 143 V N 4.247 124.009 119.914 -0.255 0.000 2.444 143 V HA 0.759 4.880 4.120 0.001 0.000 0.294 143 V C -0.122 175.927 176.094 -0.075 0.000 1.022 143 V CA -0.186 62.016 62.300 -0.162 0.000 0.850 143 V CB 1.419 33.188 31.823 -0.090 0.000 0.992 143 V HN 1.170 nan 8.190 nan 0.000 0.426 144 V N 1.712 121.624 119.914 -0.003 0.000 3.007 144 V HA 0.752 4.872 4.120 0.001 0.000 0.311 144 V C -0.852 175.325 176.094 0.139 0.000 1.120 144 V CA -0.821 61.559 62.300 0.134 0.000 0.980 144 V CB 2.552 34.581 31.823 0.344 0.000 1.033 144 V HN 0.662 nan 8.190 nan 0.000 0.429 145 N N 1.856 120.599 118.700 0.073 0.000 2.405 145 N HA 0.768 5.508 4.740 0.001 0.000 0.299 145 N C -1.239 174.322 175.510 0.085 0.000 1.075 145 N CA -0.129 52.792 53.050 -0.214 0.000 0.884 145 N CB 1.893 40.062 38.487 -0.530 0.000 1.194 145 N HN 1.007 nan 8.380 nan 0.000 0.491 146 Y N -1.622 118.626 120.300 -0.088 0.000 2.656 146 Y HA 0.514 5.065 4.550 0.002 0.000 0.334 146 Y C -1.187 174.897 175.900 0.305 0.000 1.179 146 Y CA -1.224 57.036 58.100 0.266 0.000 1.050 146 Y CB 1.324 40.102 38.460 0.530 0.000 1.308 146 Y HN 0.295 nan 8.280 nan 0.000 0.456 147 K N 1.288 121.982 120.400 0.491 0.000 2.397 147 K HA 0.761 5.082 4.320 0.001 0.000 0.253 147 K C -1.111 175.603 176.600 0.190 0.000 0.932 147 K CA -0.888 55.551 56.287 0.254 0.000 0.795 147 K CB 1.975 34.576 32.500 0.169 0.000 1.159 147 K HN 1.154 nan 8.250 nan 0.000 0.424 148 G N 2.154 110.847 108.800 -0.179 0.000 2.487 148 G HA2 0.457 4.417 3.960 0.001 0.000 0.314 148 G HA3 0.457 4.417 3.960 0.001 0.000 0.314 148 G C -0.741 173.439 174.900 -1.200 0.000 1.267 148 G CA -0.507 44.001 45.100 -0.986 0.000 0.937 148 G HN 0.608 nan 8.290 nan 0.000 0.481 149 T N 0.184 114.379 114.554 -0.598 0.000 2.907 149 T HA 0.705 5.055 4.350 0.001 0.000 0.292 149 T C 0.194 174.957 174.700 0.104 0.000 1.043 149 T CA -0.827 61.162 62.100 -0.184 0.000 1.003 149 T CB 1.548 70.340 68.868 -0.126 0.000 1.084 149 T HN 0.311 nan 8.240 nan 0.000 0.483 150 L N 1.988 123.300 121.223 0.148 0.000 2.468 150 L HA 0.413 4.754 4.340 0.001 0.000 0.254 150 L C 2.251 179.040 176.870 -0.135 0.000 1.171 150 L CA -1.036 53.818 54.840 0.022 0.000 0.809 150 L CB 0.393 42.457 42.059 0.007 0.000 1.155 150 L HN 0.801 nan 8.230 nan 0.000 0.473 151 I N -1.741 118.668 120.570 -0.270 0.000 2.756 151 I HA -0.170 4.001 4.170 0.001 0.000 0.262 151 I C 1.391 177.352 176.117 -0.261 0.000 1.225 151 I CA 1.090 62.074 61.300 -0.527 0.000 1.472 151 I CB -0.467 37.066 38.000 -0.779 0.000 1.094 151 I HN 0.738 nan 8.210 nan 0.000 0.454 152 D N 1.092 121.415 120.400 -0.128 0.000 2.340 152 D HA 0.118 4.759 4.640 0.001 0.000 0.220 152 D C 1.665 177.947 176.300 -0.031 0.000 1.039 152 D CA 0.725 54.694 54.000 -0.052 0.000 0.866 152 D CB 0.249 41.030 40.800 -0.031 0.000 0.913 152 D HN 0.528 nan 8.370 nan 0.000 0.523 153 G N 0.076 108.849 108.800 -0.044 0.000 2.213 153 G HA2 -0.257 3.704 3.960 0.001 0.000 0.226 153 G HA3 -0.257 3.704 3.960 0.001 0.000 0.226 153 G C 0.268 175.156 174.900 -0.020 0.000 0.992 153 G CA -0.100 44.983 45.100 -0.028 0.000 0.632 153 G HN 0.376 nan 8.290 nan 0.000 0.511 154 K N 1.889 122.287 120.400 -0.004 0.000 2.419 154 K HA 0.169 4.490 4.320 0.001 0.000 0.282 154 K C 0.440 177.060 176.600 0.034 0.000 1.056 154 K CA 0.042 56.341 56.287 0.019 0.000 1.035 154 K CB 0.422 32.943 32.500 0.034 0.000 0.921 154 K HN 0.611 nan 8.250 nan 0.000 0.472 155 E N 4.191 124.388 120.200 -0.006 0.000 2.257 155 E HA -0.024 4.327 4.350 0.001 0.000 0.278 155 E C 0.293 176.891 176.600 -0.003 0.000 1.049 155 E CA -0.172 56.185 56.400 -0.071 0.000 0.876 155 E CB 0.254 29.912 29.700 -0.070 0.000 1.035 155 E HN 0.524 nan 8.360 nan 0.000 0.419 156 F N 2.164 122.105 119.950 -0.015 0.000 2.717 156 F HA 0.452 4.979 4.527 0.001 0.000 0.297 156 F C -0.050 175.779 175.800 0.048 0.000 1.113 156 F CA -0.669 57.331 58.000 -0.001 0.000 1.319 156 F CB 0.641 39.627 39.000 -0.023 0.000 1.097 156 F HN 0.233 nan 8.300 nan 0.000 0.595 157 D N 0.275 120.514 120.400 -0.268 0.000 2.803 157 D HA 0.257 4.898 4.640 0.001 0.000 0.218 157 D C -2.108 174.138 176.300 -0.091 0.000 1.245 157 D CA -0.478 53.512 54.000 -0.017 0.000 0.821 157 D CB 1.510 42.478 40.800 0.281 0.000 1.626 157 D HN 0.024 nan 8.370 nan 0.000 0.487 158 N N 1.493 120.128 118.700 -0.109 0.000 2.747 158 N HA 0.067 4.808 4.740 0.001 0.000 0.262 158 N C 0.465 175.829 175.510 -0.242 0.000 1.261 158 N CA 0.040 52.997 53.050 -0.154 0.000 0.809 158 N CB 1.182 39.650 38.487 -0.032 0.000 1.450 158 N HN 0.273 nan 8.380 nan 0.000 0.560 159 S N 2.163 117.501 115.700 -0.603 0.000 2.400 159 S HA -0.164 4.307 4.470 0.001 0.000 0.232 159 S C 1.418 175.848 174.600 -0.283 0.000 1.025 159 S CA 0.898 58.789 58.200 -0.514 0.000 0.993 159 S CB -0.572 62.176 63.200 -0.753 0.000 0.808 159 S HN 0.548 nan 8.310 nan 0.000 0.478 160 Y N 3.089 123.292 120.300 -0.162 0.000 2.207 160 Y HA -0.127 4.423 4.550 0.001 0.000 0.287 160 Y C 3.260 179.122 175.900 -0.065 0.000 1.156 160 Y CA 1.486 59.536 58.100 -0.083 0.000 1.182 160 Y CB -1.353 37.069 38.460 -0.063 0.000 0.979 160 Y HN 0.569 nan 8.280 nan 0.000 0.521 161 T N -1.811 112.792 114.554 0.082 0.000 3.007 161 T HA -0.107 4.243 4.350 0.001 0.000 0.270 161 T C 1.645 176.350 174.700 0.009 0.000 1.107 161 T CA 0.864 62.986 62.100 0.037 0.000 1.118 161 T CB -0.201 68.677 68.868 0.016 0.000 0.889 161 T HN 0.320 nan 8.240 nan 0.000 0.506 162 R N 0.439 120.928 120.500 -0.018 0.000 2.297 162 R HA 0.304 4.645 4.340 0.001 0.000 0.197 162 R C 1.980 178.273 176.300 -0.012 0.000 0.943 162 R CA 0.418 56.507 56.100 -0.019 0.000 1.038 162 R CB -0.103 30.176 30.300 -0.034 0.000 0.957 162 R HN 0.584 nan 8.270 nan 0.000 0.484 163 G N 1.929 110.727 108.800 -0.004 0.000 2.184 163 G HA2 -0.323 3.638 3.960 0.001 0.000 0.264 163 G HA3 -0.323 3.638 3.960 0.001 0.000 0.264 163 G C -0.147 174.749 174.900 -0.008 0.000 0.975 163 G CA 0.770 45.874 45.100 0.006 0.000 0.642 163 G HN 0.529 nan 8.290 nan 0.000 0.536 164 E N -0.328 119.852 120.200 -0.033 0.000 2.390 164 E HA 0.657 5.008 4.350 0.001 0.000 0.277 164 E C -3.151 173.404 176.600 -0.075 0.000 0.939 164 E CA -2.388 53.989 56.400 -0.039 0.000 0.769 164 E CB 2.446 32.134 29.700 -0.020 0.000 1.251 164 E HN 0.111 nan 8.360 nan 0.000 0.450 165 P HA 0.116 nan 4.420 nan 0.000 0.274 165 P C -0.722 176.574 177.300 -0.006 0.000 1.246 165 P CA -0.629 62.429 63.100 -0.068 0.000 0.795 165 P CB 0.685 32.358 31.700 -0.046 0.000 1.006 166 L N 0.995 122.260 121.223 0.069 0.000 2.292 166 L HA 0.457 4.798 4.340 0.001 0.000 0.284 166 L C 0.059 176.985 176.870 0.093 0.000 1.065 166 L CA 0.036 54.963 54.840 0.146 0.000 0.806 166 L CB 1.158 43.416 42.059 0.332 0.000 1.175 166 L HN 0.365 nan 8.230 nan 0.000 0.431 167 S N 5.209 120.951 115.700 0.069 0.000 2.454 167 S HA 0.847 5.317 4.470 0.001 0.000 0.306 167 S C -0.896 173.745 174.600 0.068 0.000 1.100 167 S CA -0.490 57.686 58.200 -0.041 0.000 1.087 167 S CB 0.276 63.453 63.200 -0.038 0.000 1.019 167 S HN 0.518 nan 8.310 nan 0.000 0.480 168 F N 1.147 121.055 119.950 -0.069 0.000 2.713 168 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 168 F C -0.722 175.042 175.800 -0.060 0.000 1.141 168 F CA -1.441 56.511 58.000 -0.080 0.000 0.939 168 F CB 0.878 39.795 39.000 -0.139 0.000 1.325 168 F HN 0.393 nan 8.300 nan 0.000 0.453 169 R N 1.900 122.519 120.500 0.198 0.000 2.442 169 R HA 0.276 4.616 4.340 0.001 0.000 0.291 169 R C 0.884 177.324 176.300 0.234 0.000 1.069 169 R CA -0.626 55.542 56.100 0.114 0.000 1.022 169 R CB 1.030 31.373 30.300 0.071 0.000 0.976 169 R HN 0.810 nan 8.270 nan 0.000 0.443 170 L N 2.917 124.220 121.223 0.133 0.000 2.081 170 L HA -0.211 4.130 4.340 0.001 0.000 0.212 170 L C 1.124 178.094 176.870 0.166 0.000 1.080 170 L CA 2.065 57.017 54.840 0.187 0.000 0.754 170 L CB -0.292 41.815 42.059 0.080 0.000 0.893 170 L HN 0.730 nan 8.230 nan 0.000 0.433 171 D N -1.998 118.458 120.400 0.094 0.000 2.491 171 D HA 0.143 4.783 4.640 0.001 0.000 0.228 171 D C 1.401 177.719 176.300 0.030 0.000 1.183 171 D CA 0.527 54.559 54.000 0.053 0.000 0.827 171 D CB -0.518 40.301 40.800 0.031 0.000 0.989 171 D HN 0.273 nan 8.370 nan 0.000 0.494 172 G N -0.040 108.785 108.800 0.042 0.000 3.393 172 G HA2 0.387 4.347 3.960 0.001 0.000 0.255 172 G HA3 0.387 4.347 3.960 0.001 0.000 0.255 172 G C 0.396 175.243 174.900 -0.088 0.000 1.097 172 G CA 0.268 45.365 45.100 -0.004 0.000 0.780 172 G HN 0.290 nan 8.290 nan 0.000 0.540 173 V N -1.865 117.969 119.914 -0.135 0.000 3.145 173 V HA 0.697 4.817 4.120 0.001 0.000 0.311 173 V C 0.517 176.500 176.094 -0.185 0.000 1.238 173 V CA -1.927 60.204 62.300 -0.282 0.000 1.066 173 V CB 1.127 32.571 31.823 -0.632 0.000 1.144 173 V HN 0.289 nan 8.190 nan 0.000 0.465 174 I N -1.915 118.518 120.570 -0.229 0.000 2.815 174 I HA 0.244 4.415 4.170 0.001 0.000 0.291 174 I C -1.610 174.472 176.117 -0.059 0.000 1.209 174 I CA -0.913 60.278 61.300 -0.181 0.000 1.431 174 I CB -0.104 37.717 38.000 -0.297 0.000 1.351 174 I HN 0.379 nan 8.210 nan 0.000 0.585 175 P HA -0.139 nan 4.420 nan 0.000 0.217 175 P C 1.612 178.918 177.300 0.011 0.000 1.148 175 P CA 1.861 64.953 63.100 -0.015 0.000 0.828 175 P CB -0.055 31.629 31.700 -0.026 0.000 0.783 176 G N -1.839 106.969 108.800 0.012 0.000 2.422 176 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 176 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 176 G C 1.260 176.142 174.900 -0.030 0.000 1.146 176 G CA 0.476 45.580 45.100 0.007 0.000 0.769 176 G HN 0.247 nan 8.290 nan 0.000 0.547 177 W N 1.013 122.221 121.300 -0.152 0.000 2.407 177 W HA 0.074 4.733 4.660 -0.000 0.000 0.305 177 W C 3.075 179.553 176.519 -0.067 0.000 1.196 177 W CA 1.665 58.913 57.345 -0.161 0.000 1.311 177 W CB -0.624 28.669 29.460 -0.279 0.000 1.135 177 W HN 0.058 nan 8.180 nan 0.000 0.514 178 T N -0.104 114.559 114.554 0.182 0.000 2.665 178 T HA -0.325 4.025 4.350 0.001 0.000 0.268 178 T C 1.535 176.262 174.700 0.044 0.000 1.035 178 T CA 1.994 64.163 62.100 0.114 0.000 1.151 178 T CB -0.430 68.476 68.868 0.064 0.000 0.862 178 T HN 0.297 nan 8.240 nan 0.000 0.438 179 E N 0.344 120.546 120.200 0.004 0.000 2.046 179 E HA -0.069 4.281 4.350 0.001 0.000 0.190 179 E C 2.564 179.099 176.600 -0.109 0.000 0.982 179 E CA 1.023 57.397 56.400 -0.043 0.000 0.800 179 E CB -0.532 29.146 29.700 -0.037 0.000 0.756 179 E HN 0.482 nan 8.360 nan 0.000 0.449 180 G N 1.610 110.327 108.800 -0.138 0.000 2.476 180 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 180 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 180 G C 1.588 176.351 174.900 -0.229 0.000 1.164 180 G CA 0.902 45.857 45.100 -0.242 0.000 0.768 180 G HN 0.245 nan 8.290 nan 0.000 0.560 181 L N -0.156 120.989 121.223 -0.130 0.000 2.362 181 L HA 0.029 4.370 4.340 0.001 0.000 0.219 181 L C 2.609 179.436 176.870 -0.072 0.000 1.134 181 L CA 0.671 55.467 54.840 -0.075 0.000 0.807 181 L CB -0.184 41.903 42.059 0.047 0.000 0.927 181 L HN 0.210 nan 8.230 nan 0.000 0.447 182 K N 0.016 120.366 120.400 -0.083 0.000 2.515 182 K HA -0.053 4.267 4.320 0.001 0.000 0.196 182 K C 1.165 177.702 176.600 -0.104 0.000 1.038 182 K CA 0.429 56.671 56.287 -0.075 0.000 0.967 182 K CB -0.059 32.403 32.500 -0.063 0.000 0.780 182 K HN 0.324 nan 8.250 nan 0.000 0.483 183 N N 0.959 119.557 118.700 -0.171 0.000 2.398 183 N HA 0.070 4.810 4.740 0.001 0.000 0.188 183 N C 0.535 175.989 175.510 -0.092 0.000 1.122 183 N CA 0.505 53.443 53.050 -0.188 0.000 0.866 183 N CB 0.265 38.492 38.487 -0.433 0.000 0.970 183 N HN 0.311 nan 8.380 nan 0.000 0.462 184 I N -3.391 117.140 120.570 -0.066 0.000 3.466 184 I HA 0.541 4.712 4.170 0.001 0.000 0.311 184 I C -0.777 175.328 176.117 -0.020 0.000 1.155 184 I CA -1.030 60.254 61.300 -0.027 0.000 0.959 184 I CB 1.870 39.861 38.000 -0.015 0.000 1.332 184 I HN -0.377 nan 8.210 nan 0.000 0.483 185 K N 0.240 120.635 120.400 -0.007 0.000 2.372 185 K HA 0.409 4.730 4.320 0.001 0.000 0.251 185 K C -1.226 175.373 176.600 -0.001 0.000 1.055 185 K CA -1.133 55.150 56.287 -0.006 0.000 0.879 185 K CB 1.849 34.347 32.500 -0.004 0.000 1.384 185 K HN 0.497 nan 8.250 nan 0.000 0.465 186 K N 0.443 120.841 120.400 -0.003 0.000 2.530 186 K HA -0.070 4.250 4.320 0.001 0.000 0.280 186 K C 0.601 177.207 176.600 0.009 0.000 1.004 186 K CA 1.676 57.963 56.287 -0.000 0.000 1.071 186 K CB -0.224 32.273 32.500 -0.005 0.000 0.876 186 K HN 0.770 nan 8.250 nan 0.000 0.487 187 G N 2.342 111.151 108.800 0.016 0.000 2.195 187 G HA2 -0.233 3.728 3.960 0.001 0.000 0.246 187 G HA3 -0.233 3.728 3.960 0.001 0.000 0.246 187 G C 0.407 175.326 174.900 0.032 0.000 0.984 187 G CA -0.057 45.058 45.100 0.024 0.000 0.633 187 G HN 0.984 nan 8.290 nan 0.000 0.525 188 G N -0.338 108.480 108.800 0.029 0.000 2.616 188 G HA2 0.590 4.551 3.960 0.001 0.000 0.268 188 G HA3 0.590 4.551 3.960 0.001 0.000 0.268 188 G C -0.239 174.691 174.900 0.049 0.000 1.213 188 G CA -0.098 45.022 45.100 0.034 0.000 0.926 188 G HN 0.517 nan 8.290 nan 0.000 0.523 189 K N -0.617 119.815 120.400 0.053 0.000 2.501 189 K HA 0.580 4.901 4.320 0.001 0.000 0.252 189 K C -1.385 175.255 176.600 0.065 0.000 0.934 189 K CA -0.563 55.767 56.287 0.070 0.000 0.797 189 K CB 2.899 35.448 32.500 0.082 0.000 1.270 189 K HN 0.427 nan 8.250 nan 0.000 0.431 190 I N 1.214 121.821 120.570 0.061 0.000 2.752 190 I HA 0.303 4.473 4.170 0.001 0.000 0.295 190 I C -1.729 174.433 176.117 0.074 0.000 1.219 190 I CA -0.717 60.621 61.300 0.065 0.000 1.030 190 I CB 2.074 40.081 38.000 0.012 0.000 1.259 190 I HN 0.541 nan 8.210 nan 0.000 0.423 191 K N 7.697 128.175 120.400 0.129 0.000 2.213 191 K HA 0.625 4.946 4.320 0.001 0.000 0.270 191 K C -1.877 174.822 176.600 0.166 0.000 1.002 191 K CA -0.557 55.815 56.287 0.142 0.000 0.868 191 K CB 1.109 33.712 32.500 0.172 0.000 1.093 191 K HN 0.606 nan 8.250 nan 0.000 0.454 192 L N 4.336 125.627 121.223 0.114 0.000 2.322 192 L HA 0.462 4.803 4.340 0.001 0.000 0.281 192 L C -0.862 176.112 176.870 0.174 0.000 1.014 192 L CA -1.268 53.644 54.840 0.121 0.000 0.815 192 L CB 2.017 44.036 42.059 -0.068 0.000 1.247 192 L HN 0.343 nan 8.230 nan 0.000 0.421 193 V N 5.051 125.091 119.914 0.210 0.000 2.304 193 V HA 0.406 4.527 4.120 0.001 0.000 0.278 193 V C 0.034 176.243 176.094 0.192 0.000 1.018 193 V CA -0.211 62.207 62.300 0.197 0.000 0.814 193 V CB 1.397 33.365 31.823 0.243 0.000 1.021 193 V HN 0.508 nan 8.190 nan 0.000 0.440 194 I N 7.431 128.107 120.570 0.177 0.000 2.339 194 I HA 0.402 4.572 4.170 0.001 0.000 0.290 194 I C -2.258 173.928 176.117 0.115 0.000 0.994 194 I CA -2.192 59.198 61.300 0.151 0.000 1.191 194 I CB 2.107 40.221 38.000 0.189 0.000 1.343 194 I HN 0.346 nan 8.210 nan 0.000 0.458 195 P HA 0.115 nan 4.420 nan 0.000 0.269 195 P C -2.103 175.223 177.300 0.044 0.000 1.209 195 P CA -1.412 61.728 63.100 0.067 0.000 0.776 195 P CB -0.036 31.701 31.700 0.061 0.000 0.876 196 P HA -0.184 nan 4.420 nan 0.000 0.217 196 P C 1.073 178.373 177.300 0.001 0.000 1.148 196 P CA 1.566 64.678 63.100 0.019 0.000 0.828 196 P CB -0.056 31.657 31.700 0.021 0.000 0.783 197 E N -0.501 119.703 120.200 0.007 0.000 2.209 197 E HA -0.095 4.256 4.350 0.001 0.000 0.196 197 E C 1.537 178.127 176.600 -0.017 0.000 0.993 197 E CA 0.871 57.270 56.400 -0.001 0.000 0.819 197 E CB -0.756 28.950 29.700 0.010 0.000 0.745 197 E HN 0.317 nan 8.360 nan 0.000 0.477 198 L N -1.228 119.986 121.223 -0.015 0.000 2.769 198 L HA 0.445 4.786 4.340 0.001 0.000 0.240 198 L C 0.799 177.620 176.870 -0.081 0.000 1.163 198 L CA -0.242 54.581 54.840 -0.030 0.000 0.962 198 L CB 0.221 42.283 42.059 0.005 0.000 1.258 198 L HN 0.079 nan 8.230 nan 0.000 0.513 199 A N -1.194 121.546 122.820 -0.133 0.000 2.905 199 A HA 0.355 4.676 4.320 0.001 0.000 0.193 199 A C 0.170 177.440 177.584 -0.524 0.000 1.268 199 A CA -0.067 51.771 52.037 -0.331 0.000 1.416 199 A CB -0.111 18.810 19.000 -0.132 0.000 1.753 199 A HN 0.095 nan 8.150 nan 0.000 0.583 200 Y N 1.033 121.333 120.300 0.000 0.000 2.458 200 Y HA 0.422 4.974 4.550 0.002 0.000 0.256 200 Y C 1.730 177.615 175.900 -0.024 0.000 1.159 200 Y CA 0.147 58.233 58.100 -0.024 0.000 1.261 200 Y CB -0.189 38.240 38.460 -0.052 0.000 1.119 200 Y HN 1.008 nan 8.280 nan 0.000 0.524 201 G N 1.082 109.914 108.800 0.054 0.000 2.574 201 G HA2 -0.448 3.513 3.960 0.001 0.000 0.282 201 G HA3 -0.448 3.513 3.960 0.001 0.000 0.282 201 G C 1.155 176.077 174.900 0.037 0.000 1.257 201 G CA 0.653 45.772 45.100 0.033 0.000 0.956 201 G HN 0.355 nan 8.290 nan 0.000 0.560 202 K N 0.105 120.518 120.400 0.023 0.000 2.103 202 K HA 0.235 4.556 4.320 0.001 0.000 0.204 202 K C 2.999 179.606 176.600 0.012 0.000 1.052 202 K CA 1.825 58.120 56.287 0.014 0.000 0.945 202 K CB -0.416 32.089 32.500 0.008 0.000 0.722 202 K HN 0.755 nan 8.250 nan 0.000 0.443 203 A N 0.814 123.645 122.820 0.019 0.000 1.929 203 A HA 0.141 4.462 4.320 0.001 0.000 0.216 203 A C 1.152 178.737 177.584 0.003 0.000 1.176 203 A CA 1.423 53.466 52.037 0.010 0.000 0.628 203 A CB -0.963 18.046 19.000 0.015 0.000 0.816 203 A HN 0.559 nan 8.150 nan 0.000 0.444 204 G N -1.899 106.920 108.800 0.031 0.000 2.698 204 G HA2 0.122 4.082 3.960 0.001 0.000 0.233 204 G HA3 0.122 4.082 3.960 0.001 0.000 0.233 204 G C 0.003 174.862 174.900 -0.068 0.000 1.352 204 G CA 0.604 45.704 45.100 0.000 0.000 0.879 204 G HN 1.972 nan 8.290 nan 0.000 0.567 205 V N -4.764 115.029 119.914 -0.201 0.000 3.206 205 V HA 0.837 4.958 4.120 0.001 0.000 0.305 205 V C -2.743 173.225 176.094 -0.209 0.000 1.257 205 V CA -1.768 60.387 62.300 -0.242 0.000 1.057 205 V CB 1.493 33.043 31.823 -0.455 0.000 1.075 205 V HN 0.859 nan 8.190 nan 0.000 0.443 206 P HA 0.316 nan 4.420 nan 0.000 0.261 206 P C 0.986 178.209 177.300 -0.127 0.000 1.183 206 P CA 2.198 65.230 63.100 -0.114 0.000 0.761 206 P CB 0.450 32.102 31.700 -0.080 0.000 0.785 207 G N 2.906 111.648 108.800 -0.098 0.000 2.225 207 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 207 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 207 G C 0.114 174.918 174.900 -0.160 0.000 0.988 207 G CA -0.220 44.832 45.100 -0.080 0.000 0.625 207 G HN 0.522 nan 8.290 nan 0.000 0.527 208 I N 2.314 122.744 120.570 -0.234 0.000 2.448 208 I HA 0.314 4.485 4.170 0.001 0.000 0.281 208 I C -2.369 173.647 176.117 -0.168 0.000 1.027 208 I CA -2.281 58.847 61.300 -0.286 0.000 1.111 208 I CB 2.221 39.960 38.000 -0.435 0.000 1.236 208 I HN -0.142 nan 8.210 nan 0.000 0.452 209 P HA 0.186 nan 4.420 nan 0.000 0.272 209 P C -2.509 174.759 177.300 -0.054 0.000 1.230 209 P CA -1.321 61.734 63.100 -0.075 0.000 0.788 209 P CB -0.305 31.359 31.700 -0.060 0.000 0.949 210 P HA -0.088 nan 4.420 nan 0.000 0.263 210 P C -0.061 177.232 177.300 -0.012 0.000 1.175 210 P CA 0.883 63.973 63.100 -0.017 0.000 0.761 210 P CB -0.258 31.433 31.700 -0.016 0.000 0.794 211 N N -0.363 118.338 118.700 0.002 0.000 2.727 211 N HA -0.161 4.580 4.740 0.001 0.000 0.249 211 N C -0.812 174.696 175.510 -0.004 0.000 1.048 211 N CA 0.973 54.026 53.050 0.005 0.000 0.714 211 N CB -1.664 36.826 38.487 0.004 0.000 0.959 211 N HN 0.268 nan 8.380 nan 0.000 0.544 212 S N 0.194 115.887 115.700 -0.012 0.000 2.499 212 S HA 0.226 4.697 4.470 0.001 0.000 0.275 212 S C 0.660 175.249 174.600 -0.018 0.000 1.257 212 S CA -0.316 57.863 58.200 -0.036 0.000 1.050 212 S CB 1.143 64.295 63.200 -0.081 0.000 0.937 212 S HN 0.149 nan 8.310 nan 0.000 0.490 213 T N 4.718 119.254 114.554 -0.029 0.000 2.901 213 T HA 0.291 4.641 4.350 0.001 0.000 0.301 213 T C 0.008 174.685 174.700 -0.037 0.000 1.012 213 T CA -0.075 62.018 62.100 -0.012 0.000 1.135 213 T CB -0.050 68.809 68.868 -0.016 0.000 0.936 213 T HN 0.348 nan 8.240 nan 0.000 0.539 214 L N 3.441 124.687 121.223 0.039 0.000 2.317 214 L HA 0.602 4.943 4.340 0.001 0.000 0.281 214 L C -0.454 176.433 176.870 0.027 0.000 1.024 214 L CA -1.171 53.705 54.840 0.059 0.000 0.810 214 L CB 1.713 43.903 42.059 0.217 0.000 1.240 214 L HN 0.299 nan 8.230 nan 0.000 0.427 215 V N 3.035 122.895 119.914 -0.090 0.000 2.328 215 V HA 0.392 4.513 4.120 0.001 0.000 0.278 215 V C -0.586 175.374 176.094 -0.222 0.000 1.021 215 V CA -0.298 61.944 62.300 -0.096 0.000 0.838 215 V CB 0.957 32.711 31.823 -0.115 0.000 0.999 215 V HN 0.380 nan 8.190 nan 0.000 0.447 216 F N 2.269 122.259 119.950 0.067 0.000 2.444 216 F HA 0.482 5.010 4.527 0.001 0.000 0.342 216 F C 0.407 176.231 175.800 0.040 0.000 1.121 216 F CA -0.702 57.343 58.000 0.076 0.000 0.997 216 F CB 1.601 40.603 39.000 0.004 0.000 1.130 216 F HN 0.405 nan 8.300 nan 0.000 0.454 217 D N 3.847 124.410 120.400 0.272 0.000 2.359 217 D HA 0.376 5.016 4.640 0.001 0.000 0.230 217 D C -0.566 175.915 176.300 0.302 0.000 1.118 217 D CA 0.117 54.248 54.000 0.218 0.000 0.844 217 D CB 1.903 42.807 40.800 0.173 0.000 1.059 217 D HN 0.103 nan 8.370 nan 0.000 0.493 218 V N 2.512 122.549 119.914 0.205 0.000 2.628 218 V HA 0.346 4.467 4.120 0.001 0.000 0.306 218 V C 0.163 176.368 176.094 0.186 0.000 1.045 218 V CA -0.828 61.604 62.300 0.220 0.000 0.905 218 V CB 2.352 34.171 31.823 -0.007 0.000 0.997 218 V HN 0.331 nan 8.190 nan 0.000 0.436 219 E N 2.981 123.312 120.200 0.219 0.000 2.185 219 E HA 0.392 4.742 4.350 0.001 0.000 0.261 219 E C -1.319 175.360 176.600 0.131 0.000 0.879 219 E CA -0.893 55.603 56.400 0.159 0.000 0.756 219 E CB 2.393 32.200 29.700 0.177 0.000 1.152 219 E HN 0.477 nan 8.360 nan 0.000 0.416 220 L N 5.478 126.754 121.223 0.089 0.000 2.312 220 L HA 0.180 4.521 4.340 0.001 0.000 0.287 220 L C 0.095 176.985 176.870 0.034 0.000 1.091 220 L CA 0.466 55.342 54.840 0.059 0.000 0.846 220 L CB 0.052 42.132 42.059 0.035 0.000 1.219 220 L HN 0.728 nan 8.230 nan 0.000 0.439 221 L N 2.416 123.653 121.223 0.022 0.000 2.162 221 L HA 0.238 4.579 4.340 0.001 0.000 0.205 221 L C 0.192 177.058 176.870 -0.007 0.000 1.086 221 L CA 0.494 55.340 54.840 0.011 0.000 0.778 221 L CB -0.074 41.988 42.059 0.006 0.000 0.928 221 L HN 0.596 nan 8.230 nan 0.000 0.446 222 D N -1.824 118.559 120.400 -0.028 0.000 2.609 222 D HA 0.444 5.084 4.640 0.001 0.000 0.239 222 D C -1.434 174.832 176.300 -0.057 0.000 1.229 222 D CA -0.217 53.761 54.000 -0.036 0.000 0.808 222 D CB 2.898 43.676 40.800 -0.038 0.000 1.448 222 D HN -0.333 nan 8.370 nan 0.000 0.433 223 V N 2.991 122.876 119.914 -0.048 0.000 2.482 223 V HA 0.566 4.687 4.120 0.001 0.000 0.295 223 V C -0.139 175.928 176.094 -0.045 0.000 1.026 223 V CA -0.652 61.615 62.300 -0.054 0.000 0.856 223 V CB 1.453 33.252 31.823 -0.040 0.000 1.001 223 V HN 0.652 nan 8.190 nan 0.000 0.424 224 K N 0.000 120.369 120.400 -0.052 0.000 2.780 224 K HA 0.000 4.321 4.320 0.001 0.000 0.191 224 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 224 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543