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 2wv5_1_B DATA FIRST_RESID 7 DATA SEQUENCE DLQKMVMGNT KPVELILDGK TVAICCATGV FGTAYLVPRH LFAEKYDKIM DATA SEQUENCE LDGRAMTDSD YRVFEFEIKV KGQDMLSDAA LMVLHRGNKV RDITKHFRDT DATA SEQUENCE ARMKKGTPVV GVVNNADVGR LIFSGEALTY KDIVVLMDGD TMPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SMLQKMKAHV 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.236 176.300 -0.107 0.000 2.045 7 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 7 D CB 0.000 40.770 40.800 -0.049 0.000 0.688 8 L N 0.593 121.727 121.223 -0.148 0.000 2.027 8 L HA 0.101 4.441 4.340 -0.000 0.000 0.206 8 L C 2.513 179.269 176.870 -0.189 0.000 1.074 8 L CA 3.164 57.863 54.840 -0.235 0.000 0.745 8 L CB -0.506 41.384 42.059 -0.281 0.000 0.898 8 L HN 0.552 nan 8.230 nan 0.000 0.433 9 Q N -0.323 119.382 119.800 -0.158 0.000 2.077 9 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 9 Q C 2.175 178.103 176.000 -0.120 0.000 0.989 9 Q CA 2.841 58.554 55.803 -0.149 0.000 0.853 9 Q CB -0.092 28.564 28.738 -0.137 0.000 0.907 9 Q HN 0.566 nan 8.270 nan 0.000 0.418 10 K N 0.307 120.649 120.400 -0.097 0.000 2.365 10 K HA -0.063 4.257 4.320 -0.000 0.000 0.199 10 K C 1.493 178.053 176.600 -0.067 0.000 1.045 10 K CA 1.297 57.540 56.287 -0.073 0.000 0.962 10 K CB -0.503 31.963 32.500 -0.057 0.000 0.759 10 K HN 0.469 nan 8.250 nan 0.000 0.469 11 M N -0.492 119.058 119.600 -0.085 0.000 2.287 11 M HA 0.012 4.491 4.480 -0.000 0.000 0.266 11 M C 1.838 178.099 176.300 -0.065 0.000 1.079 11 M CA 0.989 56.246 55.300 -0.072 0.000 1.146 11 M CB 0.358 32.898 32.600 -0.101 0.000 1.374 11 M HN 0.115 nan 8.290 nan 0.000 0.435 12 V N 0.553 120.410 119.914 -0.094 0.000 2.591 12 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 12 V C 2.339 178.399 176.094 -0.056 0.000 1.053 12 V CA 1.252 63.506 62.300 -0.076 0.000 1.068 12 V CB -0.368 31.382 31.823 -0.121 0.000 0.689 12 V HN 0.550 nan 8.190 nan 0.000 0.462 13 M N 1.426 120.983 119.600 -0.071 0.000 2.213 13 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 13 M C 1.864 178.146 176.300 -0.029 0.000 1.062 13 M CA 1.967 57.231 55.300 -0.060 0.000 1.105 13 M CB -1.055 31.503 32.600 -0.071 0.000 1.385 13 M HN 0.248 nan 8.290 nan 0.000 0.417 14 G N -0.559 108.227 108.800 -0.023 0.000 2.422 14 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.218 14 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.218 14 G C 1.363 176.274 174.900 0.018 0.000 1.140 14 G CA 0.728 45.826 45.100 -0.003 0.000 0.775 14 G HN 0.476 nan 8.290 nan 0.000 0.545 15 N N 0.137 118.847 118.700 0.018 0.000 2.424 15 N HA 0.033 4.773 4.740 -0.000 0.000 0.178 15 N C 0.449 176.008 175.510 0.082 0.000 1.060 15 N CA 0.289 53.364 53.050 0.042 0.000 0.901 15 N CB 0.064 38.567 38.487 0.027 0.000 0.979 15 N HN 0.062 nan 8.380 nan 0.000 0.451 16 T N 2.379 116.962 114.554 0.049 0.000 2.752 16 T HA 0.182 4.532 4.350 -0.000 0.000 0.295 16 T C 0.179 174.908 174.700 0.048 0.000 0.923 16 T CA -0.121 62.010 62.100 0.052 0.000 1.112 16 T CB 0.687 69.558 68.868 0.004 0.000 0.884 16 T HN -0.125 nan 8.240 nan 0.000 0.525 17 K N 4.443 124.881 120.400 0.063 0.000 2.203 17 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 17 K C -2.671 173.910 176.600 -0.032 0.000 0.944 17 K CA -2.891 53.403 56.287 0.012 0.000 0.829 17 K CB 1.481 33.976 32.500 -0.008 0.000 1.125 17 K HN 0.263 nan 8.250 nan 0.000 0.430 18 P HA 0.210 nan 4.420 nan 0.000 0.279 18 P C -0.568 176.680 177.300 -0.086 0.000 1.239 18 P CA -0.442 62.629 63.100 -0.048 0.000 0.789 18 P CB 0.950 32.632 31.700 -0.031 0.000 0.933 19 V N 3.326 123.184 119.914 -0.094 0.000 2.604 19 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 19 V C -0.124 175.898 176.094 -0.120 0.000 1.043 19 V CA -0.464 61.752 62.300 -0.139 0.000 0.888 19 V CB 1.762 33.472 31.823 -0.188 0.000 0.995 19 V HN 0.476 nan 8.190 nan 0.000 0.429 20 E N 3.189 123.313 120.200 -0.126 0.000 2.292 20 E HA 0.628 4.978 4.350 -0.000 0.000 0.272 20 E C -1.331 175.196 176.600 -0.122 0.000 0.881 20 E CA -0.428 55.912 56.400 -0.100 0.000 0.754 20 E CB 2.392 32.057 29.700 -0.059 0.000 1.201 20 E HN 0.549 nan 8.360 nan 0.000 0.425 21 L N 3.587 124.744 121.223 -0.110 0.000 2.272 21 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 21 L C -0.644 176.229 176.870 0.004 0.000 1.032 21 L CA -0.829 53.955 54.840 -0.094 0.000 0.810 21 L CB 0.545 42.543 42.059 -0.102 0.000 1.205 21 L HN 0.351 nan 8.230 nan 0.000 0.422 22 I N 5.041 125.640 120.570 0.049 0.000 2.359 22 I HA 0.350 4.520 4.170 -0.000 0.000 0.294 22 I C -0.371 175.806 176.117 0.100 0.000 0.987 22 I CA -0.647 60.689 61.300 0.061 0.000 1.225 22 I CB 1.714 39.743 38.000 0.049 0.000 1.366 22 I HN 0.361 nan 8.210 nan 0.000 0.466 23 L N 6.791 128.055 121.223 0.070 0.000 2.485 23 L HA 0.464 4.804 4.340 -0.000 0.000 0.260 23 L C -0.874 176.018 176.870 0.036 0.000 0.998 23 L CA 0.139 55.016 54.840 0.061 0.000 0.883 23 L CB 0.168 42.264 42.059 0.060 0.000 1.196 23 L HN 0.587 nan 8.230 nan 0.000 0.443 24 D N 4.072 124.491 120.400 0.031 0.000 2.800 24 D HA -0.153 4.486 4.640 -0.000 0.000 0.248 24 D C 1.094 177.406 176.300 0.020 0.000 1.091 24 D CA 1.304 55.317 54.000 0.021 0.000 0.746 24 D CB -1.154 39.655 40.800 0.015 0.000 1.062 24 D HN 1.180 nan 8.370 nan 0.000 0.431 25 G N -1.208 107.606 108.800 0.023 0.000 2.205 25 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.269 25 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.269 25 G C 0.459 175.369 174.900 0.017 0.000 0.977 25 G CA 1.672 46.784 45.100 0.019 0.000 0.652 25 G HN 1.102 nan 8.290 nan 0.000 0.539 26 K N 0.213 120.625 120.400 0.019 0.000 2.221 26 K HA 0.800 5.120 4.320 -0.000 0.000 0.258 26 K C 0.188 176.799 176.600 0.018 0.000 0.944 26 K CA 0.213 56.510 56.287 0.016 0.000 0.823 26 K CB 1.039 33.548 32.500 0.014 0.000 1.113 26 K HN 0.513 nan 8.250 nan 0.000 0.431 27 T N 2.350 116.910 114.554 0.011 0.000 2.784 27 T HA 0.222 4.572 4.350 -0.000 0.000 0.291 27 T C 1.409 176.114 174.700 0.008 0.000 0.942 27 T CA 0.428 62.532 62.100 0.006 0.000 1.161 27 T CB 0.141 69.009 68.868 -0.001 0.000 0.885 27 T HN 0.841 nan 8.240 nan 0.000 0.534 28 V N 0.939 120.860 119.914 0.012 0.000 3.661 28 V HA 0.753 4.872 4.120 -0.000 0.000 0.271 28 V C 0.535 176.631 176.094 0.004 0.000 1.315 28 V CA 0.239 62.549 62.300 0.016 0.000 1.072 28 V CB -0.465 31.379 31.823 0.035 0.000 0.830 28 V HN 0.881 nan 8.190 nan 0.000 0.443 29 A N -0.006 122.805 122.820 -0.015 0.000 2.589 29 A HA 0.853 5.172 4.320 -0.000 0.000 0.296 29 A C -1.324 176.228 177.584 -0.054 0.000 1.062 29 A CA -0.510 51.506 52.037 -0.036 0.000 0.686 29 A CB 1.685 20.651 19.000 -0.057 0.000 1.282 29 A HN 0.270 nan 8.150 nan 0.000 0.404 30 I N 1.095 121.639 120.570 -0.043 0.000 2.582 30 I HA 0.627 4.797 4.170 -0.000 0.000 0.292 30 I C 0.035 176.136 176.117 -0.027 0.000 1.066 30 I CA -0.502 60.776 61.300 -0.037 0.000 1.053 30 I CB 2.107 40.103 38.000 -0.006 0.000 1.241 30 I HN 1.175 nan 8.210 nan 0.000 0.421 31 C N 2.754 122.031 119.300 -0.038 0.000 3.230 31 C HA 0.767 5.227 4.460 -0.000 0.000 0.376 31 C C -0.835 174.152 174.990 -0.006 0.000 1.956 31 C CA -0.773 58.241 59.018 -0.007 0.000 1.141 31 C CB 1.234 28.932 27.740 -0.069 0.000 2.302 31 C HN 0.832 nan 8.230 nan 0.000 0.422 32 C N 1.018 120.327 119.300 0.015 0.000 2.771 32 C HA 1.005 5.465 4.460 -0.000 0.000 0.333 32 C C 0.176 175.165 174.990 -0.002 0.000 1.267 32 C CA 0.441 59.466 59.018 0.012 0.000 1.721 32 C CB 1.320 29.091 27.740 0.051 0.000 2.222 32 C HN 1.434 nan 8.230 nan 0.000 0.485 33 A N 0.660 123.485 122.820 0.009 0.000 2.381 33 A HA 0.721 5.041 4.320 -0.000 0.000 0.299 33 A C -0.633 177.040 177.584 0.149 0.000 1.049 33 A CA -0.127 51.937 52.037 0.046 0.000 0.715 33 A CB 0.862 19.817 19.000 -0.075 0.000 1.222 33 A HN 0.782 nan 8.150 nan 0.000 0.428 34 T N 2.082 116.748 114.554 0.188 0.000 2.770 34 T HA 0.533 4.883 4.350 -0.000 0.000 0.297 34 T C 0.595 175.394 174.700 0.166 0.000 0.997 34 T CA 0.131 62.337 62.100 0.176 0.000 0.949 34 T CB 1.203 70.166 68.868 0.158 0.000 0.941 34 T HN 1.000 nan 8.240 nan 0.000 0.457 35 G N 1.608 110.464 108.800 0.093 0.000 2.364 35 G HA2 0.391 4.351 3.960 -0.000 0.000 0.267 35 G HA3 0.391 4.351 3.960 -0.000 0.000 0.267 35 G C 1.110 175.928 174.900 -0.136 0.000 1.233 35 G CA -0.623 44.323 45.100 -0.256 0.000 0.885 35 G HN 0.698 nan 8.290 nan 0.000 0.490 36 V N 1.179 120.968 119.914 -0.209 0.000 2.922 36 V HA 0.609 4.729 4.120 -0.000 0.000 0.242 36 V C 0.438 176.583 176.094 0.085 0.000 1.094 36 V CA 0.701 62.998 62.300 -0.006 0.000 1.106 36 V CB -1.031 30.796 31.823 0.005 0.000 0.799 36 V HN 0.928 nan 8.190 nan 0.000 0.474 37 F N -2.385 117.507 119.950 -0.097 0.000 2.725 37 F HA 0.825 5.351 4.527 -0.000 0.000 0.309 37 F C 0.480 176.221 175.800 -0.098 0.000 1.132 37 F CA -0.602 57.355 58.000 -0.072 0.000 0.957 37 F CB 0.449 39.426 39.000 -0.038 0.000 1.286 37 F HN 0.613 nan 8.300 nan 0.000 0.440 38 G N 1.958 110.880 108.800 0.204 0.000 2.692 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.339 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.339 38 G C 0.590 175.459 174.900 -0.051 0.000 1.226 38 G CA 1.789 46.961 45.100 0.120 0.000 0.979 38 G HN 2.195 nan 8.290 nan 0.000 0.549 39 T N -2.301 112.213 114.554 -0.067 0.000 3.415 39 T HA 0.750 5.100 4.350 -0.000 0.000 0.282 39 T C 0.022 174.645 174.700 -0.128 0.000 1.007 39 T CA 1.008 63.073 62.100 -0.058 0.000 0.958 39 T CB 0.609 69.546 68.868 0.115 0.000 1.171 39 T HN 1.873 nan 8.240 nan 0.000 0.500 40 A N 1.479 124.012 122.820 -0.479 0.000 2.288 40 A HA 0.780 5.100 4.320 -0.000 0.000 0.320 40 A C -1.249 175.978 177.584 -0.595 0.000 1.217 40 A CA -0.753 50.991 52.037 -0.489 0.000 0.840 40 A CB 0.771 19.197 19.000 -0.957 0.000 1.179 40 A HN 0.523 nan 8.150 nan 0.000 0.504 41 Y N 1.027 121.228 120.300 -0.164 0.000 2.524 41 Y HA 0.542 5.092 4.550 -0.000 0.000 0.344 41 Y C -0.004 175.880 175.900 -0.027 0.000 1.012 41 Y CA -0.895 57.151 58.100 -0.090 0.000 1.068 41 Y CB 1.780 40.201 38.460 -0.066 0.000 1.249 41 Y HN 0.519 nan 8.280 nan 0.000 0.468 42 L N 4.199 125.526 121.223 0.174 0.000 2.265 42 L HA 0.661 5.001 4.340 -0.000 0.000 0.288 42 L C -0.545 176.430 176.870 0.174 0.000 1.058 42 L CA -0.803 54.147 54.840 0.182 0.000 0.809 42 L CB 0.570 42.745 42.059 0.193 0.000 1.179 42 L HN 0.510 nan 8.230 nan 0.000 0.429 43 V N 1.822 121.833 119.914 0.161 0.000 3.078 43 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 43 V C -2.747 173.400 176.094 0.089 0.000 1.138 43 V CA -2.824 59.526 62.300 0.083 0.000 1.007 43 V CB 1.795 33.618 31.823 0.001 0.000 1.045 43 V HN 0.449 nan 8.190 nan 0.000 0.432 44 P HA 0.308 nan 4.420 nan 0.000 0.267 44 P C 0.340 177.621 177.300 -0.032 0.000 1.209 44 P CA -0.023 63.071 63.100 -0.011 0.000 0.763 44 P CB 0.769 32.341 31.700 -0.213 0.000 0.816 45 R N 4.206 124.812 120.500 0.176 0.000 2.075 45 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 45 R C 2.023 178.441 176.300 0.197 0.000 1.126 45 R CA 1.308 57.572 56.100 0.273 0.000 0.963 45 R CB -0.596 29.864 30.300 0.266 0.000 0.858 45 R HN 0.626 nan 8.270 nan 0.000 0.435 46 H N 0.490 119.609 119.070 0.081 0.000 2.566 46 H HA -0.124 4.432 4.556 -0.000 0.000 0.285 46 H C 1.731 177.053 175.328 -0.010 0.000 1.041 46 H CA 1.062 57.140 56.048 0.049 0.000 1.207 46 H CB -0.283 29.492 29.762 0.022 0.000 1.353 46 H HN 0.324 nan 8.280 nan 0.000 0.604 47 L N 0.461 121.411 121.223 -0.454 0.000 2.056 47 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 47 L C 1.663 178.290 176.870 -0.405 0.000 1.078 47 L CA 1.325 55.820 54.840 -0.575 0.000 0.749 47 L CB -0.787 40.757 42.059 -0.859 0.000 0.901 47 L HN 0.060 nan 8.230 nan 0.000 0.433 48 F N -0.306 119.638 119.950 -0.009 0.000 2.771 48 F HA 0.072 4.600 4.527 0.000 0.000 0.299 48 F C 2.236 178.134 175.800 0.164 0.000 1.177 48 F CA 0.501 58.584 58.000 0.138 0.000 1.450 48 F CB -0.797 38.270 39.000 0.112 0.000 1.114 48 F HN 0.199 nan 8.300 nan 0.000 0.587 49 A N -1.130 121.817 122.820 0.212 0.000 2.123 49 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 49 A C 1.155 178.822 177.584 0.138 0.000 1.152 49 A CA 0.356 52.493 52.037 0.166 0.000 0.728 49 A CB -0.183 18.902 19.000 0.142 0.000 0.814 49 A HN 0.028 nan 8.150 nan 0.000 0.464 50 E N 0.469 120.758 120.200 0.148 0.000 2.349 50 E HA 0.197 4.547 4.350 -0.000 0.000 0.265 50 E C -0.382 176.339 176.600 0.201 0.000 1.064 50 E CA -0.303 56.183 56.400 0.143 0.000 0.886 50 E CB 0.808 30.568 29.700 0.100 0.000 1.036 50 E HN 0.337 nan 8.360 nan 0.000 0.413 51 K N 2.648 123.115 120.400 0.112 0.000 2.262 51 K HA 0.215 4.535 4.320 -0.000 0.000 0.282 51 K C -1.155 175.489 176.600 0.074 0.000 1.066 51 K CA -0.241 56.058 56.287 0.020 0.000 0.901 51 K CB 0.172 32.668 32.500 -0.006 0.000 1.089 51 K HN 0.451 nan 8.250 nan 0.000 0.476 52 Y N 0.812 121.129 120.300 0.028 0.000 2.677 52 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 52 Y C -0.647 175.275 175.900 0.036 0.000 1.154 52 Y CA -1.091 57.023 58.100 0.024 0.000 1.070 52 Y CB 1.052 39.523 38.460 0.018 0.000 1.294 52 Y HN 0.547 nan 8.280 nan 0.000 0.475 53 D N -1.485 119.015 120.400 0.166 0.000 2.516 53 D HA 0.334 4.974 4.640 -0.000 0.000 0.241 53 D C -0.360 176.069 176.300 0.215 0.000 1.246 53 D CA 0.296 54.347 54.000 0.086 0.000 0.808 53 D CB 0.437 41.252 40.800 0.025 0.000 1.147 53 D HN 0.861 nan 8.370 nan 0.000 0.527 54 K N 0.673 121.274 120.400 0.336 0.000 2.561 54 K HA 0.632 4.952 4.320 -0.000 0.000 0.254 54 K C -1.616 175.077 176.600 0.154 0.000 0.942 54 K CA -0.527 55.895 56.287 0.224 0.000 0.818 54 K CB 0.902 33.473 32.500 0.118 0.000 1.306 54 K HN 0.161 nan 8.250 nan 0.000 0.435 55 I N 3.515 124.138 120.570 0.088 0.000 2.355 55 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 55 I C -0.146 175.934 176.117 -0.063 0.000 0.999 55 I CA -1.058 60.189 61.300 -0.089 0.000 1.163 55 I CB 1.747 39.638 38.000 -0.182 0.000 1.316 55 I HN 0.589 nan 8.210 nan 0.000 0.454 56 M N 7.466 127.010 119.600 -0.093 0.000 2.105 56 M HA 0.293 4.773 4.480 -0.000 0.000 0.350 56 M C -0.834 175.390 176.300 -0.126 0.000 1.308 56 M CA -0.557 54.696 55.300 -0.079 0.000 1.108 56 M CB 0.936 33.501 32.600 -0.059 0.000 1.622 56 M HN 0.305 nan 8.290 nan 0.000 0.468 57 L N 5.342 126.485 121.223 -0.133 0.000 2.342 57 L HA 0.375 4.714 4.340 -0.000 0.000 0.276 57 L C 0.011 176.797 176.870 -0.139 0.000 0.997 57 L CA 0.443 55.165 54.840 -0.197 0.000 0.838 57 L CB 0.860 42.727 42.059 -0.320 0.000 1.224 57 L HN 0.757 nan 8.230 nan 0.000 0.416 58 D N 4.241 124.575 120.400 -0.109 0.000 2.772 58 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 58 D C 1.090 177.369 176.300 -0.036 0.000 1.143 58 D CA 1.855 55.820 54.000 -0.059 0.000 0.700 58 D CB -0.977 39.797 40.800 -0.042 0.000 1.076 58 D HN 1.354 nan 8.370 nan 0.000 0.430 59 G N -0.404 108.373 108.800 -0.038 0.000 2.176 59 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.253 59 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.253 59 G C 0.311 175.202 174.900 -0.014 0.000 0.979 59 G CA 0.467 45.554 45.100 -0.020 0.000 0.641 59 G HN 0.734 nan 8.290 nan 0.000 0.530 60 R N 0.630 121.117 120.500 -0.022 0.000 2.346 60 R HA 0.711 5.051 4.340 -0.000 0.000 0.311 60 R C 0.324 176.621 176.300 -0.004 0.000 0.983 60 R CA 0.127 56.223 56.100 -0.007 0.000 0.880 60 R CB 0.880 31.178 30.300 -0.003 0.000 1.100 60 R HN 0.566 nan 8.270 nan 0.000 0.453 61 A N 5.763 128.592 122.820 0.015 0.000 2.309 61 A HA 0.563 4.883 4.320 -0.000 0.000 0.298 61 A C -0.470 177.146 177.584 0.053 0.000 1.165 61 A CA -0.484 51.570 52.037 0.028 0.000 0.821 61 A CB 0.680 19.699 19.000 0.030 0.000 1.102 61 A HN 0.805 nan 8.150 nan 0.000 0.500 62 M N 1.275 120.927 119.600 0.086 0.000 2.575 62 M HA 0.483 4.963 4.480 -0.000 0.000 0.284 62 M C -0.286 176.117 176.300 0.171 0.000 1.253 62 M CA -0.542 54.839 55.300 0.135 0.000 0.861 62 M CB 2.848 35.577 32.600 0.216 0.000 1.733 62 M HN 0.770 nan 8.290 nan 0.000 0.462 63 T N -4.061 110.554 114.554 0.101 0.000 2.930 63 T HA 0.355 4.704 4.350 -0.000 0.000 0.290 63 T C 0.363 174.976 174.700 -0.145 0.000 1.052 63 T CA -0.894 61.250 62.100 0.072 0.000 1.017 63 T CB 1.449 70.336 68.868 0.032 0.000 1.137 63 T HN 0.628 nan 8.240 nan 0.000 0.511 64 D N 1.320 121.654 120.400 -0.111 0.000 2.220 64 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 64 D C 2.037 178.013 176.300 -0.540 0.000 1.001 64 D CA 2.086 55.857 54.000 -0.383 0.000 0.875 64 D CB -0.257 40.495 40.800 -0.080 0.000 0.921 64 D HN 0.754 nan 8.370 nan 0.000 0.454 65 S N -0.285 115.253 115.700 -0.269 0.000 2.660 65 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 65 S C 1.036 175.607 174.600 -0.047 0.000 0.963 65 S CA 0.204 58.324 58.200 -0.133 0.000 0.932 65 S CB 0.334 63.501 63.200 -0.055 0.000 0.775 65 S HN 0.070 nan 8.310 nan 0.000 0.531 66 D N 0.356 120.586 120.400 -0.283 0.000 2.360 66 D HA 0.220 4.860 4.640 -0.000 0.000 0.210 66 D C -0.000 176.040 176.300 -0.433 0.000 1.047 66 D CA 0.371 54.301 54.000 -0.117 0.000 0.854 66 D CB 0.454 41.239 40.800 -0.026 0.000 0.936 66 D HN 0.689 nan 8.370 nan 0.000 0.514 67 Y N -2.714 117.323 120.300 -0.437 0.000 2.764 67 Y HA 0.609 5.159 4.550 -0.000 0.000 0.331 67 Y C -0.581 175.107 175.900 -0.354 0.000 1.280 67 Y CA -1.361 56.389 58.100 -0.583 0.000 1.065 67 Y CB 0.446 38.767 38.460 -0.230 0.000 1.319 67 Y HN -0.487 nan 8.280 nan 0.000 0.453 68 R N -0.381 120.148 120.500 0.048 0.000 2.854 68 R HA 0.885 5.225 4.340 -0.000 0.000 0.271 68 R C -1.689 174.516 176.300 -0.158 0.000 0.994 68 R CA -0.890 55.151 56.100 -0.097 0.000 0.945 68 R CB 1.981 32.150 30.300 -0.219 0.000 1.194 68 R HN 0.703 nan 8.270 nan 0.000 0.476 69 V N 2.807 122.481 119.914 -0.400 0.000 2.398 69 V HA 0.513 4.633 4.120 -0.000 0.000 0.282 69 V C -1.059 174.752 176.094 -0.472 0.000 1.014 69 V CA -0.788 61.280 62.300 -0.388 0.000 0.838 69 V CB 0.840 32.317 31.823 -0.577 0.000 1.018 69 V HN 0.707 nan 8.190 nan 0.000 0.432 70 F N 2.097 121.924 119.950 -0.205 0.000 2.375 70 F HA 0.557 5.084 4.527 0.000 0.000 0.333 70 F C 0.840 176.428 175.800 -0.354 0.000 1.104 70 F CA -0.430 57.402 58.000 -0.278 0.000 1.149 70 F CB 0.974 39.764 39.000 -0.350 0.000 1.190 70 F HN 0.397 nan 8.300 nan 0.000 0.533 71 E N 1.449 121.558 120.200 -0.153 0.000 2.207 71 E HA 0.454 4.804 4.350 -0.000 0.000 0.270 71 E C -1.455 175.013 176.600 -0.221 0.000 0.927 71 E CA -0.801 55.506 56.400 -0.154 0.000 0.799 71 E CB 1.772 31.451 29.700 -0.035 0.000 1.172 71 E HN 0.356 nan 8.360 nan 0.000 0.404 72 F N 1.141 121.141 119.950 0.084 0.000 2.421 72 F HA 0.277 4.804 4.527 0.000 0.000 0.337 72 F C 0.518 176.358 175.800 0.067 0.000 1.105 72 F CA -0.511 57.530 58.000 0.068 0.000 1.049 72 F CB 1.400 40.441 39.000 0.069 0.000 1.139 72 F HN 0.297 nan 8.300 nan 0.000 0.479 73 E N 4.713 125.064 120.200 0.252 0.000 2.145 73 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 73 E C -1.040 175.650 176.600 0.150 0.000 0.906 73 E CA -0.621 55.876 56.400 0.161 0.000 0.761 73 E CB 1.255 31.021 29.700 0.111 0.000 1.116 73 E HN 0.548 nan 8.360 nan 0.000 0.408 74 I N -0.068 120.582 120.570 0.132 0.000 2.404 74 I HA 0.560 4.729 4.170 -0.000 0.000 0.293 74 I C -0.057 176.118 176.117 0.098 0.000 0.992 74 I CA -1.119 60.251 61.300 0.117 0.000 1.149 74 I CB 1.386 39.465 38.000 0.132 0.000 1.315 74 I HN 0.251 nan 8.210 nan 0.000 0.446 75 K N 4.833 125.285 120.400 0.087 0.000 2.383 75 K HA 0.489 4.809 4.320 -0.000 0.000 0.286 75 K C -0.666 175.984 176.600 0.084 0.000 1.051 75 K CA -0.203 56.128 56.287 0.074 0.000 0.974 75 K CB 0.965 33.502 32.500 0.062 0.000 0.968 75 K HN 0.644 nan 8.250 nan 0.000 0.475 76 V N 1.773 121.729 119.914 0.071 0.000 2.462 76 V HA 0.618 4.738 4.120 -0.000 0.000 0.288 76 V C 0.268 176.393 176.094 0.052 0.000 1.020 76 V CA 0.671 63.013 62.300 0.071 0.000 0.857 76 V CB 0.391 32.251 31.823 0.062 0.000 1.013 76 V HN 1.826 nan 8.190 nan 0.000 0.431 77 K N 3.588 124.020 120.400 0.052 0.000 3.239 77 K HA 0.006 4.326 4.320 -0.000 0.000 0.270 77 K C 1.991 178.612 176.600 0.034 0.000 1.049 77 K CA 2.037 58.348 56.287 0.040 0.000 0.769 77 K CB -2.347 30.172 32.500 0.032 0.000 1.305 77 K HN 2.818 nan 8.250 nan 0.000 0.469 78 G N -0.854 107.968 108.800 0.037 0.000 5.353 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.283 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.283 78 G C 0.504 175.425 174.900 0.034 0.000 1.457 78 G CA 1.036 46.155 45.100 0.032 0.000 0.951 78 G HN 2.201 nan 8.290 nan 0.000 0.731 79 Q N 1.998 121.817 119.800 0.032 0.000 2.432 79 Q HA 0.449 4.789 4.340 -0.000 0.000 0.264 79 Q C -1.088 174.937 176.000 0.041 0.000 1.035 79 Q CA 0.365 56.188 55.803 0.033 0.000 0.908 79 Q CB 0.744 29.499 28.738 0.028 0.000 1.280 79 Q HN 0.458 nan 8.270 nan 0.000 0.455 80 D N 2.222 122.649 120.400 0.044 0.000 2.210 80 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 80 D C -0.210 176.122 176.300 0.054 0.000 1.062 80 D CA -0.073 53.959 54.000 0.054 0.000 0.891 80 D CB 1.178 42.013 40.800 0.057 0.000 1.186 80 D HN 0.483 nan 8.370 nan 0.000 0.432 81 M N 0.969 120.608 119.600 0.065 0.000 2.690 81 M HA 0.310 4.790 4.480 -0.000 0.000 0.302 81 M C -0.873 175.477 176.300 0.083 0.000 1.234 81 M CA -1.183 54.155 55.300 0.063 0.000 0.853 81 M CB 2.129 34.761 32.600 0.053 0.000 1.748 81 M HN 0.008 nan 8.290 nan 0.000 0.469 82 L N 1.481 122.752 121.223 0.080 0.000 2.278 82 L HA 0.298 4.638 4.340 -0.000 0.000 0.287 82 L C 0.254 177.197 176.870 0.121 0.000 1.072 82 L CA 0.379 55.280 54.840 0.102 0.000 0.819 82 L CB 0.935 43.044 42.059 0.084 0.000 1.176 82 L HN 0.751 nan 8.230 nan 0.000 0.435 83 S N 2.276 118.076 115.700 0.167 0.000 2.568 83 S HA -0.027 4.443 4.470 -0.000 0.000 0.282 83 S C 0.915 175.628 174.600 0.190 0.000 1.338 83 S CA -0.209 58.101 58.200 0.183 0.000 1.045 83 S CB 0.456 63.800 63.200 0.241 0.000 0.873 83 S HN 0.706 nan 8.310 nan 0.000 0.516 84 D N 2.074 122.576 120.400 0.170 0.000 2.349 84 D HA 0.236 4.876 4.640 -0.000 0.000 0.224 84 D C 0.295 176.736 176.300 0.234 0.000 1.029 84 D CA 0.402 54.517 54.000 0.192 0.000 0.879 84 D CB -0.129 40.762 40.800 0.151 0.000 0.906 84 D HN 0.638 nan 8.370 nan 0.000 0.528 85 A N 0.267 123.243 122.820 0.260 0.000 2.294 85 A HA 0.710 5.030 4.320 -0.000 0.000 0.316 85 A C 0.076 177.895 177.584 0.393 0.000 1.359 85 A CA -0.429 51.789 52.037 0.302 0.000 0.956 85 A CB 0.533 19.698 19.000 0.276 0.000 1.155 85 A HN 0.216 nan 8.150 nan 0.000 0.544 86 A N 2.066 125.068 122.820 0.303 0.000 2.281 86 A HA 0.784 5.104 4.320 -0.000 0.000 0.329 86 A C -0.797 176.915 177.584 0.214 0.000 1.122 86 A CA -0.526 51.648 52.037 0.229 0.000 0.850 86 A CB 0.900 20.047 19.000 0.244 0.000 1.207 86 A HN 1.352 nan 8.150 nan 0.000 0.495 87 L N 1.131 122.414 121.223 0.099 0.000 2.343 87 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 87 L C -0.444 176.502 176.870 0.127 0.000 0.996 87 L CA -0.214 54.696 54.840 0.118 0.000 0.831 87 L CB 1.217 43.305 42.059 0.049 0.000 1.232 87 L HN 0.770 nan 8.230 nan 0.000 0.413 88 M N 6.018 125.690 119.600 0.120 0.000 2.063 88 M HA 0.495 4.975 4.480 -0.000 0.000 0.348 88 M C -1.486 174.890 176.300 0.127 0.000 1.180 88 M CA -0.525 54.818 55.300 0.072 0.000 1.059 88 M CB 0.775 33.375 32.600 -0.001 0.000 1.544 88 M HN 0.409 nan 8.290 nan 0.000 0.447 89 V N 7.076 127.085 119.914 0.159 0.000 2.328 89 V HA 0.346 4.466 4.120 -0.000 0.000 0.278 89 V C 0.068 176.241 176.094 0.132 0.000 1.021 89 V CA -0.732 61.674 62.300 0.177 0.000 0.838 89 V CB 0.982 32.995 31.823 0.317 0.000 0.999 89 V HN 0.808 nan 8.190 nan 0.000 0.447 90 L N 4.433 125.738 121.223 0.137 0.000 2.397 90 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 90 L C 1.539 178.454 176.870 0.075 0.000 1.148 90 L CA -0.569 54.322 54.840 0.084 0.000 0.825 90 L CB 0.477 42.631 42.059 0.159 0.000 1.117 90 L HN 0.680 nan 8.230 nan 0.000 0.456 91 H N 1.297 120.460 119.070 0.156 0.000 2.333 91 H HA 0.028 4.584 4.556 -0.000 0.000 0.302 91 H C 0.319 175.707 175.328 0.100 0.000 1.075 91 H CA 0.661 56.776 56.048 0.113 0.000 1.348 91 H CB 0.125 29.931 29.762 0.073 0.000 1.393 91 H HN 0.332 nan 8.280 nan 0.000 0.509 92 R N -0.510 120.119 120.500 0.216 0.000 2.599 92 R HA 0.680 5.020 4.340 -0.000 0.000 0.295 92 R C 0.120 176.497 176.300 0.129 0.000 0.963 92 R CA -0.284 55.905 56.100 0.148 0.000 0.883 92 R CB 1.864 32.238 30.300 0.123 0.000 1.171 92 R HN 0.684 nan 8.270 nan 0.000 0.450 93 G N 0.863 109.732 108.800 0.114 0.000 2.338 93 G HA2 0.187 4.147 3.960 -0.000 0.000 0.295 93 G HA3 0.187 4.147 3.960 -0.000 0.000 0.295 93 G C -1.770 173.191 174.900 0.100 0.000 1.461 93 G CA -1.082 44.086 45.100 0.114 0.000 0.817 93 G HN 0.504 nan 8.290 nan 0.000 0.556 94 N N 1.287 120.047 118.700 0.099 0.000 2.411 94 N HA 0.494 5.234 4.740 -0.000 0.000 0.259 94 N C 0.768 176.325 175.510 0.079 0.000 1.103 94 N CA 0.321 53.420 53.050 0.081 0.000 0.954 94 N CB 1.447 39.978 38.487 0.074 0.000 1.085 94 N HN 1.014 nan 8.380 nan 0.000 0.485 95 K N 0.933 121.369 120.400 0.060 0.000 2.494 95 K HA 0.240 4.560 4.320 -0.000 0.000 0.273 95 K C 0.634 177.249 176.600 0.025 0.000 0.970 95 K CA -0.163 56.149 56.287 0.041 0.000 0.963 95 K CB -0.091 32.438 32.500 0.048 0.000 0.913 95 K HN 0.499 nan 8.250 nan 0.000 0.502 96 V N -2.989 116.916 119.914 -0.015 0.000 3.177 96 V HA 0.931 5.051 4.120 -0.000 0.000 0.319 96 V C 0.565 176.665 176.094 0.010 0.000 1.125 96 V CA -0.782 61.503 62.300 -0.025 0.000 1.029 96 V CB 1.407 33.151 31.823 -0.130 0.000 1.119 96 V HN 1.281 nan 8.190 nan 0.000 0.452 97 R N 0.894 121.408 120.500 0.023 0.000 2.296 97 R HA 0.236 4.576 4.340 -0.000 0.000 0.323 97 R C 0.137 176.488 176.300 0.084 0.000 1.067 97 R CA 0.181 56.312 56.100 0.051 0.000 0.946 97 R CB -0.684 29.645 30.300 0.048 0.000 0.991 97 R HN 0.998 nan 8.270 nan 0.000 0.448 98 D N 3.242 123.705 120.400 0.106 0.000 2.455 98 D HA -0.071 4.569 4.640 -0.000 0.000 0.265 98 D C 0.773 177.178 176.300 0.175 0.000 1.284 98 D CA 0.382 54.474 54.000 0.153 0.000 0.944 98 D CB 0.272 41.140 40.800 0.113 0.000 1.121 98 D HN 0.680 nan 8.370 nan 0.000 0.525 99 I N 0.921 121.632 120.570 0.236 0.000 3.936 99 I HA 0.090 4.260 4.170 -0.000 0.000 0.330 99 I C 1.531 177.895 176.117 0.412 0.000 1.509 99 I CA -0.467 61.039 61.300 0.343 0.000 1.126 99 I CB 0.107 38.281 38.000 0.291 0.000 1.115 99 I HN 0.122 nan 8.210 nan 0.000 0.424 100 T N -0.057 114.685 114.554 0.313 0.000 2.803 100 T HA -0.211 4.138 4.350 -0.000 0.000 0.269 100 T C 1.722 176.565 174.700 0.239 0.000 1.052 100 T CA 1.770 64.052 62.100 0.303 0.000 1.136 100 T CB -0.517 68.427 68.868 0.126 0.000 0.864 100 T HN 0.697 nan 8.240 nan 0.000 0.467 101 K N 0.749 121.178 120.400 0.048 0.000 2.574 101 K HA -0.106 4.214 4.320 -0.000 0.000 0.193 101 K C 1.327 177.815 176.600 -0.187 0.000 1.035 101 K CA 1.018 57.239 56.287 -0.109 0.000 0.982 101 K CB -0.345 32.018 32.500 -0.228 0.000 0.795 101 K HN 0.463 nan 8.250 nan 0.000 0.491 102 H N -0.512 118.658 119.070 0.167 0.000 2.529 102 H HA 0.193 4.749 4.556 -0.000 0.000 0.277 102 H C -0.359 175.012 175.328 0.071 0.000 1.004 102 H CA -0.132 55.967 56.048 0.085 0.000 1.167 102 H CB -0.037 29.728 29.762 0.005 0.000 1.445 102 H HN 0.080 nan 8.280 nan 0.000 0.554 103 F N 0.749 120.800 119.950 0.169 0.000 2.411 103 F HA 0.449 4.976 4.527 0.000 0.000 0.324 103 F C 0.973 176.824 175.800 0.085 0.000 1.086 103 F CA -0.565 57.545 58.000 0.184 0.000 1.028 103 F CB 1.190 40.253 39.000 0.106 0.000 1.284 103 F HN -0.211 nan 8.300 nan 0.000 0.501 104 R N 0.073 120.733 120.500 0.266 0.000 2.905 104 R HA 0.333 4.673 4.340 -0.000 0.000 0.260 104 R C -0.628 175.687 176.300 0.024 0.000 1.086 104 R CA -0.728 55.378 56.100 0.010 0.000 0.978 104 R CB 1.675 31.798 30.300 -0.295 0.000 1.215 104 R HN 0.557 nan 8.270 nan 0.000 0.480 105 D N -0.152 120.217 120.400 -0.051 0.000 2.716 105 D HA 0.022 4.662 4.640 -0.000 0.000 0.273 105 D C 0.817 177.071 176.300 -0.076 0.000 1.024 105 D CA 1.122 55.093 54.000 -0.047 0.000 0.944 105 D CB 0.675 41.446 40.800 -0.048 0.000 1.186 105 D HN 0.589 nan 8.370 nan 0.000 0.485 106 T N -2.056 112.435 114.554 -0.104 0.000 2.708 106 T HA 0.586 4.936 4.350 -0.000 0.000 0.256 106 T C -0.150 174.456 174.700 -0.157 0.000 0.946 106 T CA 0.042 62.073 62.100 -0.114 0.000 1.039 106 T CB 1.584 70.396 68.868 -0.094 0.000 1.557 106 T HN 0.233 nan 8.240 nan 0.000 0.576 107 A N 1.117 123.853 122.820 -0.140 0.000 1.679 107 A HA -0.046 4.274 4.320 -0.000 0.000 0.221 107 A C 0.121 177.599 177.584 -0.177 0.000 1.286 107 A CA 0.305 52.246 52.037 -0.160 0.000 0.693 107 A CB -1.696 17.178 19.000 -0.211 0.000 1.179 107 A HN 0.763 nan 8.150 nan 0.000 0.226 108 R N 2.294 122.734 120.500 -0.100 0.000 2.439 108 R HA 0.543 4.883 4.340 -0.000 0.000 0.310 108 R C 0.122 176.423 176.300 0.001 0.000 0.955 108 R CA -1.068 54.998 56.100 -0.057 0.000 0.853 108 R CB 0.920 31.170 30.300 -0.083 0.000 1.171 108 R HN 0.772 nan 8.270 nan 0.000 0.449 109 M N 1.258 120.876 119.600 0.030 0.000 1.841 109 M HA -0.265 4.215 4.480 -0.000 0.000 0.345 109 M C 0.477 176.846 176.300 0.114 0.000 0.677 109 M CA 1.413 56.766 55.300 0.087 0.000 0.643 109 M CB -0.495 32.167 32.600 0.103 0.000 1.319 109 M HN 0.708 nan 8.290 nan 0.000 0.433 110 K N 2.424 122.896 120.400 0.120 0.000 2.394 110 K HA 0.521 4.841 4.320 -0.000 0.000 0.260 110 K C -0.138 176.539 176.600 0.129 0.000 0.967 110 K CA -0.798 55.551 56.287 0.103 0.000 0.855 110 K CB 1.082 33.624 32.500 0.070 0.000 1.101 110 K HN 0.758 nan 8.250 nan 0.000 0.433 111 K N 0.608 121.089 120.400 0.135 0.000 2.619 111 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 111 K C 1.406 178.068 176.600 0.103 0.000 0.969 111 K CA 2.363 58.728 56.287 0.130 0.000 1.042 111 K CB -0.130 32.427 32.500 0.095 0.000 0.845 111 K HN 1.424 nan 8.250 nan 0.000 0.497 112 G N 1.776 110.635 108.800 0.098 0.000 2.284 112 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.261 112 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.261 112 G C 0.320 175.268 174.900 0.080 0.000 0.997 112 G CA 0.876 46.021 45.100 0.074 0.000 0.621 112 G HN 1.015 nan 8.290 nan 0.000 0.534 113 T N 0.047 114.662 114.554 0.102 0.000 2.716 113 T HA 0.425 4.775 4.350 -0.000 0.000 0.335 113 T C -2.132 172.616 174.700 0.079 0.000 1.081 113 T CA -0.287 61.866 62.100 0.089 0.000 1.073 113 T CB 0.633 69.563 68.868 0.103 0.000 0.993 113 T HN 0.197 nan 8.240 nan 0.000 0.547 114 P HA 0.407 nan 4.420 nan 0.000 0.271 114 P C -1.124 176.171 177.300 -0.008 0.000 1.220 114 P CA -0.338 62.770 63.100 0.013 0.000 0.768 114 P CB 0.588 32.285 31.700 -0.004 0.000 0.848 115 V N 4.923 124.812 119.914 -0.041 0.000 2.612 115 V HA 0.243 4.363 4.120 -0.000 0.000 0.301 115 V C -0.307 175.661 176.094 -0.209 0.000 1.059 115 V CA -0.611 61.620 62.300 -0.116 0.000 0.886 115 V CB 2.433 34.206 31.823 -0.083 0.000 1.007 115 V HN 0.157 nan 8.190 nan 0.000 0.426 116 V N 3.817 123.557 119.914 -0.289 0.000 2.384 116 V HA 0.738 4.858 4.120 -0.000 0.000 0.287 116 V C 0.737 176.475 176.094 -0.594 0.000 1.020 116 V CA -0.282 61.788 62.300 -0.383 0.000 0.850 116 V CB 1.773 33.424 31.823 -0.286 0.000 0.987 116 V HN 0.936 nan 8.190 nan 0.000 0.436 117 G N 3.598 111.764 108.800 -1.056 0.000 2.348 117 G HA2 0.589 4.548 3.960 -0.000 0.000 0.312 117 G HA3 0.589 4.548 3.960 -0.000 0.000 0.312 117 G C -0.896 173.428 174.900 -0.960 0.000 1.126 117 G CA -0.388 43.857 45.100 -1.425 0.000 0.865 117 G HN 0.551 nan 8.290 nan 0.000 0.474 118 V N 2.291 121.876 119.914 -0.549 0.000 2.417 118 V HA 0.570 4.690 4.120 -0.000 0.000 0.291 118 V C -0.224 175.724 176.094 -0.243 0.000 1.024 118 V CA -0.628 61.467 62.300 -0.341 0.000 0.861 118 V CB 1.353 33.039 31.823 -0.228 0.000 0.985 118 V HN 0.530 nan 8.190 nan 0.000 0.436 119 V N 3.819 123.595 119.914 -0.229 0.000 2.876 119 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 119 V C -0.819 175.207 176.094 -0.113 0.000 1.085 119 V CA -0.691 61.502 62.300 -0.178 0.000 0.945 119 V CB 2.445 34.058 31.823 -0.350 0.000 1.017 119 V HN 0.955 nan 8.190 nan 0.000 0.428 120 N N 2.914 121.579 118.700 -0.059 0.000 2.572 120 N HA 0.566 5.306 4.740 -0.000 0.000 0.287 120 N C -1.536 173.969 175.510 -0.009 0.000 1.136 120 N CA -0.423 52.608 53.050 -0.032 0.000 0.900 120 N CB 1.305 39.777 38.487 -0.024 0.000 1.484 120 N HN 0.914 nan 8.380 nan 0.000 0.526 121 N N 1.419 120.123 118.700 0.006 0.000 2.504 121 N HA 0.394 5.134 4.740 -0.000 0.000 0.268 121 N C 0.235 175.757 175.510 0.021 0.000 1.184 121 N CA -0.437 52.624 53.050 0.018 0.000 0.875 121 N CB 0.872 39.390 38.487 0.050 0.000 1.630 121 N HN 0.264 nan 8.380 nan 0.000 0.486 122 A N 0.542 123.368 122.820 0.009 0.000 2.054 122 A HA -0.278 4.042 4.320 -0.000 0.000 0.223 122 A C 1.531 179.127 177.584 0.020 0.000 1.169 122 A CA 2.357 54.399 52.037 0.008 0.000 0.655 122 A CB -1.082 17.917 19.000 -0.002 0.000 0.812 122 A HN 0.882 nan 8.150 nan 0.000 0.462 123 D N -0.816 119.606 120.400 0.036 0.000 2.084 123 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 123 D C 1.717 178.050 176.300 0.055 0.000 0.981 123 D CA 2.359 56.387 54.000 0.046 0.000 0.841 123 D CB 0.004 40.841 40.800 0.063 0.000 0.997 123 D HN 0.464 nan 8.370 nan 0.000 0.454 124 V N -3.260 116.702 119.914 0.081 0.000 3.528 124 V HA 0.602 4.722 4.120 -0.000 0.000 0.294 124 V C 1.107 177.229 176.094 0.047 0.000 1.404 124 V CA 0.582 62.930 62.300 0.080 0.000 1.065 124 V CB -0.149 31.762 31.823 0.147 0.000 0.904 124 V HN 0.404 nan 8.190 nan 0.000 0.435 125 G N 1.613 110.432 108.800 0.031 0.000 2.498 125 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.245 125 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.245 125 G C -0.166 174.730 174.900 -0.007 0.000 1.204 125 G CA 0.026 45.132 45.100 0.010 0.000 0.933 125 G HN 0.620 nan 8.290 nan 0.000 0.574 126 R N 0.293 120.783 120.500 -0.017 0.000 2.210 126 R HA 0.518 4.858 4.340 -0.000 0.000 0.338 126 R C -0.197 176.075 176.300 -0.047 0.000 1.062 126 R CA -0.262 55.815 56.100 -0.038 0.000 0.902 126 R CB 0.745 31.024 30.300 -0.035 0.000 1.050 126 R HN 0.568 nan 8.270 nan 0.000 0.461 127 L N 3.946 125.121 121.223 -0.080 0.000 2.370 127 L HA 0.579 4.918 4.340 -0.000 0.000 0.266 127 L C -1.116 175.668 176.870 -0.144 0.000 1.002 127 L CA -0.858 53.931 54.840 -0.084 0.000 0.818 127 L CB 1.817 43.836 42.059 -0.067 0.000 1.325 127 L HN 0.422 nan 8.230 nan 0.000 0.418 128 I N 4.762 125.263 120.570 -0.114 0.000 2.418 128 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 128 I C -0.763 175.297 176.117 -0.096 0.000 1.008 128 I CA -0.331 60.855 61.300 -0.191 0.000 1.104 128 I CB 1.383 39.286 38.000 -0.162 0.000 1.264 128 I HN 0.453 nan 8.210 nan 0.000 0.438 129 F N 3.871 123.727 119.950 -0.156 0.000 2.480 129 F HA 0.788 5.315 4.527 -0.000 0.000 0.329 129 F C 0.270 176.005 175.800 -0.108 0.000 1.091 129 F CA -1.020 56.920 58.000 -0.099 0.000 0.972 129 F CB 1.245 40.212 39.000 -0.055 0.000 1.150 129 F HN 0.425 nan 8.300 nan 0.000 0.467 130 S N 1.469 117.260 115.700 0.151 0.000 2.608 130 S HA 0.976 5.445 4.470 -0.000 0.000 0.291 130 S C -0.311 174.373 174.600 0.140 0.000 1.146 130 S CA -0.207 58.023 58.200 0.050 0.000 1.043 130 S CB 1.360 64.570 63.200 0.017 0.000 1.037 130 S HN 1.528 nan 8.310 nan 0.000 0.520 131 G N 0.618 109.456 108.800 0.063 0.000 2.703 131 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 131 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 131 G C -1.806 173.126 174.900 0.054 0.000 1.451 131 G CA -0.888 44.265 45.100 0.089 0.000 0.869 131 G HN 0.714 nan 8.290 nan 0.000 0.516 132 E N 0.187 120.430 120.200 0.071 0.000 2.283 132 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 132 E C 0.635 177.293 176.600 0.097 0.000 1.027 132 E CA -0.349 56.092 56.400 0.069 0.000 0.843 132 E CB 1.895 31.624 29.700 0.048 0.000 1.062 132 E HN 0.710 nan 8.360 nan 0.000 0.401 133 A N 3.175 126.079 122.820 0.140 0.000 2.346 133 A HA 0.356 4.676 4.320 -0.000 0.000 0.252 133 A C 0.158 177.792 177.584 0.084 0.000 1.089 133 A CA 0.048 52.214 52.037 0.216 0.000 0.797 133 A CB 0.333 19.599 19.000 0.443 0.000 1.047 133 A HN 0.726 nan 8.150 nan 0.000 0.494 134 L N -0.834 120.376 121.223 -0.023 0.000 3.944 134 L HA 0.381 4.721 4.340 -0.000 0.000 0.198 134 L C 0.401 177.317 176.870 0.077 0.000 1.162 134 L CA 0.457 55.283 54.840 -0.023 0.000 1.054 134 L CB 0.304 42.276 42.059 -0.144 0.000 1.673 134 L HN 0.885 nan 8.230 nan 0.000 0.737 135 T N -2.805 111.759 114.554 0.018 0.000 2.889 135 T HA 0.394 4.744 4.350 -0.000 0.000 0.315 135 T C -1.128 173.719 174.700 0.244 0.000 1.291 135 T CA -0.486 61.723 62.100 0.181 0.000 1.028 135 T CB 1.852 70.790 68.868 0.116 0.000 1.235 135 T HN 0.147 nan 8.240 nan 0.000 0.491 136 Y N 1.726 122.189 120.300 0.272 0.000 2.335 136 Y HA 0.597 5.147 4.550 -0.000 0.000 0.348 136 Y C -0.163 175.833 175.900 0.160 0.000 1.280 136 Y CA -0.108 58.162 58.100 0.282 0.000 1.504 136 Y CB 0.646 39.249 38.460 0.239 0.000 1.366 136 Y HN 0.615 nan 8.280 nan 0.000 0.621 137 K N 2.807 122.745 120.400 -0.771 0.000 2.498 137 K HA 0.146 4.466 4.320 -0.000 0.000 0.254 137 K C -0.357 175.748 176.600 -0.824 0.000 0.933 137 K CA -0.613 55.347 56.287 -0.545 0.000 0.806 137 K CB 1.865 34.224 32.500 -0.235 0.000 1.301 137 K HN 0.682 nan 8.250 nan 0.000 0.432 138 D N 1.113 121.294 120.400 -0.365 0.000 2.103 138 D HA 0.139 4.779 4.640 -0.000 0.000 0.199 138 D C 0.244 176.462 176.300 -0.138 0.000 0.978 138 D CA 1.193 55.089 54.000 -0.174 0.000 0.829 138 D CB 0.494 41.279 40.800 -0.025 0.000 0.981 138 D HN 0.429 nan 8.370 nan 0.000 0.464 139 I N -0.235 120.258 120.570 -0.128 0.000 2.752 139 I HA 0.222 4.391 4.170 -0.000 0.000 0.295 139 I C -1.199 174.839 176.117 -0.133 0.000 1.219 139 I CA -0.872 60.365 61.300 -0.105 0.000 1.030 139 I CB 3.045 41.008 38.000 -0.063 0.000 1.259 139 I HN -0.421 nan 8.210 nan 0.000 0.423 140 V N 5.330 125.148 119.914 -0.161 0.000 2.540 140 V HA 0.438 4.557 4.120 -0.000 0.000 0.302 140 V C -0.244 175.726 176.094 -0.205 0.000 1.035 140 V CA -0.780 61.382 62.300 -0.231 0.000 0.873 140 V CB 2.244 33.836 31.823 -0.385 0.000 0.992 140 V HN 0.403 nan 8.190 nan 0.000 0.428 141 V N 6.041 125.841 119.914 -0.190 0.000 2.383 141 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 141 V C 0.178 176.163 176.094 -0.181 0.000 1.036 141 V CA -0.389 61.821 62.300 -0.151 0.000 0.889 141 V CB 1.267 33.026 31.823 -0.107 0.000 0.985 141 V HN 0.630 nan 8.190 nan 0.000 0.459 142 L N 4.588 125.710 121.223 -0.168 0.000 2.456 142 L HA 0.349 4.689 4.340 -0.000 0.000 0.257 142 L C 1.751 178.548 176.870 -0.122 0.000 1.162 142 L CA -0.358 54.379 54.840 -0.172 0.000 0.808 142 L CB 0.429 42.384 42.059 -0.173 0.000 1.136 142 L HN 0.714 nan 8.230 nan 0.000 0.466 143 M N 1.322 120.856 119.600 -0.111 0.000 2.213 143 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 143 M C 1.182 177.444 176.300 -0.063 0.000 1.062 143 M CA 1.809 57.062 55.300 -0.078 0.000 1.105 143 M CB -0.212 32.347 32.600 -0.068 0.000 1.385 143 M HN 0.795 nan 8.290 nan 0.000 0.417 144 D N -0.558 119.801 120.400 -0.068 0.000 2.344 144 D HA 0.073 4.713 4.640 -0.000 0.000 0.242 144 D C 1.077 177.347 176.300 -0.050 0.000 1.159 144 D CA 0.754 54.724 54.000 -0.050 0.000 0.859 144 D CB -0.881 39.891 40.800 -0.046 0.000 0.925 144 D HN 0.624 nan 8.370 nan 0.000 0.510 145 G N 0.874 109.639 108.800 -0.058 0.000 2.233 145 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.270 145 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.270 145 G C -0.073 174.794 174.900 -0.054 0.000 1.011 145 G CA 0.485 45.553 45.100 -0.053 0.000 0.762 145 G HN 0.559 nan 8.290 nan 0.000 0.511 146 D N -0.567 119.792 120.400 -0.069 0.000 2.340 146 D HA 0.630 5.270 4.640 -0.000 0.000 0.251 146 D C 0.138 176.391 176.300 -0.079 0.000 1.080 146 D CA 0.143 54.104 54.000 -0.064 0.000 0.971 146 D CB 1.150 41.908 40.800 -0.070 0.000 1.137 146 D HN -0.023 nan 8.370 nan 0.000 0.475 147 T N 2.232 116.750 114.554 -0.060 0.000 2.792 147 T HA 0.447 4.797 4.350 -0.000 0.000 0.280 147 T C -0.134 174.533 174.700 -0.055 0.000 0.990 147 T CA -0.570 61.492 62.100 -0.063 0.000 0.960 147 T CB 0.788 69.633 68.868 -0.038 0.000 0.939 147 T HN 0.221 nan 8.240 nan 0.000 0.439 148 M N 5.891 125.445 119.600 -0.077 0.000 2.197 148 M HA 0.372 4.852 4.480 -0.000 0.000 0.301 148 M C -2.604 173.672 176.300 -0.041 0.000 0.987 148 M CA -2.084 53.184 55.300 -0.053 0.000 0.921 148 M CB 2.547 35.094 32.600 -0.089 0.000 1.569 148 M HN 0.276 nan 8.290 nan 0.000 0.431 149 P HA 0.291 nan 4.420 nan 0.000 0.284 149 P C 0.225 177.553 177.300 0.047 0.000 1.258 149 P CA 0.096 63.206 63.100 0.017 0.000 0.824 149 P CB 1.215 32.945 31.700 0.051 0.000 1.038 150 G N 1.738 110.558 108.800 0.032 0.000 2.374 150 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.289 150 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.289 150 G C -0.456 174.529 174.900 0.142 0.000 1.004 150 G CA -0.097 45.082 45.100 0.133 0.000 1.292 150 G HN 0.461 nan 8.290 nan 0.000 0.502 151 L N 0.010 121.199 121.223 -0.058 0.000 2.333 151 L HA 0.823 5.163 4.340 -0.000 0.000 0.269 151 L C -0.119 176.873 176.870 0.203 0.000 1.010 151 L CA -1.369 53.536 54.840 0.108 0.000 0.818 151 L CB 1.947 44.042 42.059 0.061 0.000 1.306 151 L HN 0.218 nan 8.230 nan 0.000 0.430 152 F N 1.765 121.826 119.950 0.185 0.000 2.427 152 F HA 0.737 5.264 4.527 -0.000 0.000 0.348 152 F C 0.101 175.934 175.800 0.055 0.000 1.125 152 F CA -0.774 57.358 58.000 0.219 0.000 0.989 152 F CB 1.119 40.306 39.000 0.312 0.000 1.165 152 F HN 0.501 nan 8.300 nan 0.000 0.442 153 A N 5.443 127.906 122.820 -0.595 0.000 2.271 153 A HA 0.734 5.053 4.320 -0.000 0.000 0.288 153 A C -1.733 175.229 177.584 -1.036 0.000 1.094 153 A CA -0.180 51.305 52.037 -0.919 0.000 0.828 153 A CB 0.341 18.975 19.000 -0.610 0.000 1.091 153 A HN 1.027 nan 8.150 nan 0.000 0.493 154 Y N -2.963 116.967 120.300 -0.617 0.000 2.521 154 Y HA 0.485 5.035 4.550 -0.000 0.000 0.326 154 Y C -0.632 175.111 175.900 -0.261 0.000 1.176 154 Y CA -1.417 56.440 58.100 -0.405 0.000 1.079 154 Y CB 0.281 38.564 38.460 -0.295 0.000 1.341 154 Y HN 0.381 nan 8.280 nan 0.000 0.456 155 K N 1.383 121.800 120.400 0.029 0.000 2.383 155 K HA 0.855 5.175 4.320 -0.000 0.000 0.286 155 K C -0.134 176.523 176.600 0.095 0.000 1.051 155 K CA 0.348 56.640 56.287 0.008 0.000 0.974 155 K CB 0.260 32.761 32.500 0.002 0.000 0.968 155 K HN 1.347 nan 8.250 nan 0.000 0.475 156 A N 1.150 124.003 122.820 0.054 0.000 2.590 156 A HA 0.687 5.007 4.320 -0.000 0.000 0.294 156 A C -1.214 176.332 177.584 -0.062 0.000 1.046 156 A CA -0.448 51.620 52.037 0.051 0.000 0.684 156 A CB 1.160 20.264 19.000 0.172 0.000 1.279 156 A HN 0.972 nan 8.150 nan 0.000 0.415 157 A N 1.407 124.176 122.820 -0.086 0.000 2.316 157 A HA 0.703 5.022 4.320 -0.000 0.000 0.311 157 A C 0.372 177.808 177.584 -0.246 0.000 1.339 157 A CA 0.505 52.471 52.037 -0.118 0.000 0.960 157 A CB -0.647 18.325 19.000 -0.047 0.000 1.152 157 A HN 2.091 nan 8.150 nan 0.000 0.547 158 T N 0.786 115.154 114.554 -0.310 0.000 2.900 158 T HA 0.778 5.128 4.350 -0.000 0.000 0.295 158 T C -0.279 174.058 174.700 -0.605 0.000 1.044 158 T CA -0.963 60.828 62.100 -0.515 0.000 0.995 158 T CB 1.522 70.099 68.868 -0.485 0.000 1.072 158 T HN 0.723 nan 8.240 nan 0.000 0.473 159 R N 0.990 120.766 120.500 -1.207 0.000 2.943 159 R HA 0.825 5.165 4.340 -0.000 0.000 0.246 159 R C -0.218 175.771 176.300 -0.518 0.000 1.201 159 R CA -1.323 54.342 56.100 -0.724 0.000 1.056 159 R CB 1.164 31.077 30.300 -0.645 0.000 1.243 159 R HN 0.831 nan 8.270 nan 0.000 0.498 160 A N -0.028 122.652 122.820 -0.233 0.000 2.425 160 A HA 0.481 4.801 4.320 -0.000 0.000 0.249 160 A C 1.026 178.596 177.584 -0.022 0.000 1.084 160 A CA 0.744 52.742 52.037 -0.065 0.000 0.781 160 A CB -0.115 18.868 19.000 -0.028 0.000 1.019 160 A HN 0.930 nan 8.150 nan 0.000 0.490 161 G N -0.080 108.781 108.800 0.101 0.000 2.278 161 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.210 161 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.210 161 G C 0.716 175.811 174.900 0.325 0.000 1.000 161 G CA 0.543 45.741 45.100 0.163 0.000 0.635 161 G HN 0.613 nan 8.290 nan 0.000 0.495 162 Y N 1.595 121.959 120.300 0.106 0.000 2.439 162 Y HA 0.533 5.083 4.550 -0.000 0.000 0.292 162 Y C 2.366 178.432 175.900 0.276 0.000 1.130 162 Y CA 0.161 58.341 58.100 0.133 0.000 1.254 162 Y CB -0.790 37.649 38.460 -0.034 0.000 1.000 162 Y HN 0.573 nan 8.280 nan 0.000 0.554 163 A N 0.006 123.114 122.820 0.481 0.000 2.587 163 A HA 0.346 4.666 4.320 -0.000 0.000 0.235 163 A C 1.730 179.457 177.584 0.238 0.000 1.044 163 A CA 1.219 53.486 52.037 0.383 0.000 0.754 163 A CB -0.722 18.438 19.000 0.266 0.000 0.968 163 A HN 0.913 nan 8.150 nan 0.000 0.509 164 G N 1.274 110.213 108.800 0.232 0.000 2.195 164 G HA2 0.017 3.977 3.960 -0.000 0.000 0.246 164 G HA3 0.017 3.977 3.960 -0.000 0.000 0.246 164 G C 0.908 175.907 174.900 0.166 0.000 0.984 164 G CA 0.445 45.640 45.100 0.158 0.000 0.633 164 G HN 2.035 nan 8.290 nan 0.000 0.525 165 G N 0.206 109.131 108.800 0.209 0.000 2.503 165 G HA2 0.712 4.672 3.960 -0.000 0.000 0.257 165 G HA3 0.712 4.672 3.960 -0.000 0.000 0.257 165 G C 0.324 175.305 174.900 0.136 0.000 1.214 165 G CA 0.694 45.872 45.100 0.129 0.000 0.839 165 G HN 1.500 nan 8.290 nan 0.000 0.559 166 A N 0.639 123.476 122.820 0.028 0.000 2.310 166 A HA 0.616 4.936 4.320 -0.000 0.000 0.299 166 A C -0.174 177.340 177.584 -0.117 0.000 1.147 166 A CA -0.401 51.634 52.037 -0.003 0.000 0.818 166 A CB 1.182 20.154 19.000 -0.047 0.000 1.096 166 A HN 0.761 nan 8.150 nan 0.000 0.495 167 V N 3.729 123.585 119.914 -0.097 0.000 2.398 167 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 167 V C -0.103 175.798 176.094 -0.322 0.000 1.026 167 V CA -0.311 61.859 62.300 -0.217 0.000 0.868 167 V CB 1.245 33.029 31.823 -0.065 0.000 0.982 167 V HN 0.739 nan 8.190 nan 0.000 0.443 168 L N 4.509 125.504 121.223 -0.380 0.000 2.309 168 L HA 0.862 5.202 4.340 -0.000 0.000 0.282 168 L C 0.167 176.800 176.870 -0.394 0.000 1.036 168 L CA -0.320 54.273 54.840 -0.412 0.000 0.806 168 L CB 1.642 43.504 42.059 -0.329 0.000 1.220 168 L HN 0.748 nan 8.230 nan 0.000 0.429 169 A N 1.857 124.351 122.820 -0.544 0.000 2.475 169 A HA 0.742 5.062 4.320 -0.000 0.000 0.301 169 A C -0.333 177.165 177.584 -0.143 0.000 1.059 169 A CA -0.693 51.126 52.037 -0.364 0.000 0.710 169 A CB 1.513 20.230 19.000 -0.471 0.000 1.288 169 A HN 0.617 nan 8.150 nan 0.000 0.408 170 K N 1.063 121.474 120.400 0.019 0.000 2.349 170 K HA 0.448 4.768 4.320 -0.000 0.000 0.289 170 K C -0.572 176.147 176.600 0.200 0.000 1.064 170 K CA 0.232 56.581 56.287 0.103 0.000 0.947 170 K CB 0.276 32.808 32.500 0.052 0.000 1.007 170 K HN 0.705 nan 8.250 nan 0.000 0.478 171 D N 2.103 122.643 120.400 0.233 0.000 2.736 171 D HA 0.442 5.082 4.640 -0.000 0.000 0.293 171 D C 0.822 177.127 176.300 0.009 0.000 1.241 171 D CA 1.016 55.062 54.000 0.075 0.000 0.965 171 D CB -0.335 40.332 40.800 -0.223 0.000 0.992 171 D HN 1.023 nan 8.370 nan 0.000 0.510 172 G N 1.024 109.839 108.800 0.025 0.000 2.584 172 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.229 172 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.229 172 G C 1.149 176.061 174.900 0.019 0.000 1.320 172 G CA 0.021 45.126 45.100 0.009 0.000 0.891 172 G HN 0.771 nan 8.290 nan 0.000 0.573 173 A N -0.492 122.334 122.820 0.009 0.000 1.892 173 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 173 A C 1.889 179.485 177.584 0.020 0.000 1.188 173 A CA 2.969 55.012 52.037 0.011 0.000 0.631 173 A CB -1.602 17.401 19.000 0.004 0.000 0.822 173 A HN 2.544 nan 8.150 nan 0.000 0.447 174 D N 0.421 120.832 120.400 0.018 0.000 2.368 174 D HA 0.430 5.070 4.640 -0.000 0.000 0.268 174 D C 0.276 176.629 176.300 0.088 0.000 1.298 174 D CA 0.653 54.674 54.000 0.035 0.000 0.938 174 D CB -0.378 40.425 40.800 0.005 0.000 1.101 174 D HN 0.387 nan 8.370 nan 0.000 0.509 175 T N 0.723 115.337 114.554 0.100 0.000 2.874 175 T HA 0.717 5.067 4.350 -0.000 0.000 0.281 175 T C 0.064 174.915 174.700 0.252 0.000 0.994 175 T CA -0.020 62.166 62.100 0.144 0.000 1.015 175 T CB 0.462 69.334 68.868 0.008 0.000 1.028 175 T HN 0.651 nan 8.240 nan 0.000 0.523 176 F N -1.489 118.390 119.950 -0.117 0.000 3.169 176 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 176 F C -2.028 173.621 175.800 -0.253 0.000 1.175 176 F CA -1.557 56.352 58.000 -0.151 0.000 0.887 176 F CB 0.920 39.851 39.000 -0.115 0.000 1.457 176 F HN 0.309 nan 8.300 nan 0.000 0.496 177 I N 2.392 122.644 120.570 -0.531 0.000 2.330 177 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 177 I C 0.420 176.121 176.117 -0.693 0.000 1.025 177 I CA -0.867 59.964 61.300 -0.783 0.000 1.197 177 I CB 1.622 38.925 38.000 -1.162 0.000 1.358 177 I HN 0.607 nan 8.210 nan 0.000 0.467 178 V N 5.248 124.781 119.914 -0.636 0.000 2.515 178 V HA 0.095 4.215 4.120 -0.000 0.000 0.250 178 V C 1.262 177.397 176.094 0.068 0.000 1.058 178 V CA 1.409 63.541 62.300 -0.279 0.000 1.064 178 V CB -1.156 30.484 31.823 -0.306 0.000 0.675 178 V HN 1.053 nan 8.190 nan 0.000 0.461 179 G N -0.283 108.573 108.800 0.093 0.000 2.398 179 G HA2 0.355 4.315 3.960 -0.000 0.000 0.251 179 G HA3 0.355 4.315 3.960 -0.000 0.000 0.251 179 G C -0.571 174.479 174.900 0.250 0.000 1.277 179 G CA 0.015 45.290 45.100 0.293 0.000 0.927 179 G HN 0.432 nan 8.290 nan 0.000 0.477 180 T N -2.582 112.139 114.554 0.280 0.000 2.848 180 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 180 T C -0.281 174.615 174.700 0.326 0.000 0.995 180 T CA -0.393 61.873 62.100 0.276 0.000 0.970 180 T CB 1.709 70.726 68.868 0.249 0.000 0.976 180 T HN 1.036 nan 8.240 nan 0.000 0.441 181 H N 1.974 121.219 119.070 0.292 0.000 3.140 181 H HA 0.224 4.780 4.556 0.000 0.000 0.316 181 H C 0.732 176.233 175.328 0.289 0.000 0.986 181 H CA 1.148 57.405 56.048 0.349 0.000 1.397 181 H CB 0.583 30.593 29.762 0.413 0.000 1.377 181 H HN 0.687 nan 8.280 nan 0.000 0.585 182 S N 2.453 118.002 115.700 -0.253 0.000 3.039 182 S HA 0.491 4.961 4.470 -0.000 0.000 0.251 182 S C -0.218 174.226 174.600 -0.260 0.000 1.064 182 S CA 0.260 58.402 58.200 -0.095 0.000 0.822 182 S CB 0.613 63.808 63.200 -0.009 0.000 0.802 182 S HN 0.838 nan 8.310 nan 0.000 0.519 183 A N 0.240 122.827 122.820 -0.390 0.000 2.515 183 A HA 0.865 5.184 4.320 -0.000 0.000 0.296 183 A C -0.397 177.177 177.584 -0.017 0.000 1.094 183 A CA -0.287 51.620 52.037 -0.217 0.000 0.718 183 A CB 1.482 20.340 19.000 -0.235 0.000 1.307 183 A HN 0.513 nan 8.150 nan 0.000 0.408 184 G N -1.458 107.403 108.800 0.102 0.000 2.660 184 G HA2 0.864 4.824 3.960 -0.000 0.000 0.290 184 G HA3 0.864 4.824 3.960 -0.000 0.000 0.290 184 G C -0.490 174.474 174.900 0.107 0.000 1.432 184 G CA -0.043 45.180 45.100 0.205 0.000 0.807 184 G HN 2.124 nan 8.290 nan 0.000 0.485 185 G N -0.852 108.005 108.800 0.095 0.000 2.405 185 G HA2 0.472 4.432 3.960 -0.000 0.000 0.303 185 G HA3 0.472 4.432 3.960 -0.000 0.000 0.303 185 G C -0.215 174.700 174.900 0.025 0.000 1.644 185 G CA 0.316 45.438 45.100 0.036 0.000 0.899 185 G HN 1.861 nan 8.290 nan 0.000 0.667 186 N N -0.565 118.132 118.700 -0.006 0.000 2.725 186 N HA 0.043 4.783 4.740 -0.000 0.000 0.251 186 N C 1.645 177.141 175.510 -0.024 0.000 1.031 186 N CA 3.015 56.057 53.050 -0.013 0.000 0.720 186 N CB -0.828 37.656 38.487 -0.004 0.000 0.930 186 N HN 2.583 nan 8.380 nan 0.000 0.543 187 G N -2.641 106.136 108.800 -0.037 0.000 2.184 187 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 187 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 187 G C 0.190 175.047 174.900 -0.071 0.000 0.975 187 G CA 0.568 45.640 45.100 -0.048 0.000 0.642 187 G HN 1.136 nan 8.290 nan 0.000 0.536 188 V N -0.070 119.786 119.914 -0.097 0.000 2.919 188 V HA 0.961 5.081 4.120 -0.000 0.000 0.316 188 V C 0.538 176.433 176.094 -0.332 0.000 1.077 188 V CA 0.414 62.572 62.300 -0.236 0.000 0.977 188 V CB 2.049 33.694 31.823 -0.296 0.000 1.039 188 V HN 1.181 nan 8.190 nan 0.000 0.441 189 G N 2.888 111.292 108.800 -0.659 0.000 2.533 189 G HA2 0.744 4.704 3.960 -0.000 0.000 0.304 189 G HA3 0.744 4.704 3.960 -0.000 0.000 0.304 189 G C -2.262 171.745 174.900 -1.489 0.000 1.263 189 G CA -0.491 44.215 45.100 -0.656 0.000 0.964 189 G HN 0.640 nan 8.290 nan 0.000 0.479 190 Y N -0.895 119.089 120.300 -0.526 0.000 2.504 190 Y HA 0.580 5.130 4.550 0.000 0.000 0.344 190 Y C 0.287 176.090 175.900 -0.162 0.000 1.023 190 Y CA -1.391 56.442 58.100 -0.446 0.000 1.020 190 Y CB 1.901 40.186 38.460 -0.292 0.000 1.282 190 Y HN 0.814 nan 8.280 nan 0.000 0.454 191 C N -0.523 118.912 119.300 0.224 0.000 2.797 191 C HA 0.844 5.304 4.460 -0.000 0.000 0.306 191 C C -0.289 174.873 174.990 0.286 0.000 1.207 191 C CA -0.783 58.425 59.018 0.318 0.000 1.507 191 C CB 1.273 29.335 27.740 0.537 0.000 2.028 191 C HN 0.847 nan 8.230 nan 0.000 0.475 192 S N 1.937 117.778 115.700 0.235 0.000 2.510 192 S HA 0.295 4.765 4.470 -0.000 0.000 0.279 192 S C 0.245 174.993 174.600 0.247 0.000 1.284 192 S CA -0.187 58.144 58.200 0.217 0.000 1.059 192 S CB -0.137 63.180 63.200 0.195 0.000 0.901 192 S HN 0.893 nan 8.310 nan 0.000 0.491 193 C N 4.328 123.783 119.300 0.258 0.000 2.593 193 C HA 0.469 4.929 4.460 -0.000 0.000 0.409 193 C C 0.418 175.489 174.990 0.136 0.000 1.304 193 C CA -0.700 58.464 59.018 0.243 0.000 2.007 193 C CB -0.516 27.401 27.740 0.296 0.000 2.614 193 C HN 0.619 nan 8.230 nan 0.000 0.585 194 V N 3.805 123.803 119.914 0.139 0.000 2.444 194 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 194 V C 0.262 176.358 176.094 0.003 0.000 1.022 194 V CA -0.244 62.022 62.300 -0.056 0.000 0.850 194 V CB 1.680 33.444 31.823 -0.099 0.000 0.992 194 V HN 0.956 nan 8.190 nan 0.000 0.426 195 S N 4.245 119.854 115.700 -0.151 0.000 2.585 195 S HA 0.234 4.704 4.470 -0.000 0.000 0.273 195 S C 1.223 175.770 174.600 -0.088 0.000 1.339 195 S CA -0.192 57.965 58.200 -0.071 0.000 1.028 195 S CB 0.932 64.074 63.200 -0.096 0.000 0.906 195 S HN 0.772 nan 8.310 nan 0.000 0.528 196 R N 1.811 122.318 120.500 0.011 0.000 2.062 196 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 196 R C 2.288 178.559 176.300 -0.047 0.000 1.128 196 R CA 1.724 57.835 56.100 0.019 0.000 0.960 196 R CB -0.867 29.469 30.300 0.060 0.000 0.855 196 R HN 0.760 nan 8.270 nan 0.000 0.432 197 S N 0.687 116.362 115.700 -0.041 0.000 2.359 197 S HA -0.261 4.209 4.470 -0.000 0.000 0.224 197 S C 2.570 177.148 174.600 -0.037 0.000 1.035 197 S CA 2.128 60.306 58.200 -0.037 0.000 1.018 197 S CB -0.589 62.596 63.200 -0.026 0.000 0.876 197 S HN 0.518 nan 8.310 nan 0.000 0.448 198 M N 1.052 120.607 119.600 -0.074 0.000 2.116 198 M HA -0.062 4.418 4.480 -0.000 0.000 0.255 198 M C 2.283 178.604 176.300 0.035 0.000 1.075 198 M CA 1.886 57.136 55.300 -0.084 0.000 1.087 198 M CB -1.867 30.471 32.600 -0.437 0.000 1.340 198 M HN 0.409 nan 8.290 nan 0.000 0.402 199 L N -0.755 120.429 121.223 -0.065 0.000 2.249 199 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 199 L C 3.006 179.853 176.870 -0.037 0.000 1.090 199 L CA 0.449 55.301 54.840 0.020 0.000 0.802 199 L CB -0.624 41.377 42.059 -0.097 0.000 0.947 199 L HN 0.506 nan 8.230 nan 0.000 0.453 200 Q N 0.760 120.516 119.800 -0.074 0.000 2.096 200 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 200 Q C 2.549 178.489 176.000 -0.100 0.000 0.982 200 Q CA 2.337 58.074 55.803 -0.111 0.000 0.850 200 Q CB -0.454 28.239 28.738 -0.075 0.000 0.901 200 Q HN 0.575 nan 8.270 nan 0.000 0.422 201 K N 0.674 121.049 120.400 -0.041 0.000 2.001 201 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 201 K C 1.884 178.462 176.600 -0.037 0.000 1.048 201 K CA 1.636 57.911 56.287 -0.020 0.000 0.932 201 K CB -0.735 31.773 32.500 0.014 0.000 0.715 201 K HN 0.130 nan 8.250 nan 0.000 0.437 202 M N 0.985 120.565 119.600 -0.034 0.000 2.279 202 M HA -0.000 4.480 4.480 -0.000 0.000 0.264 202 M C 2.118 178.392 176.300 -0.043 0.000 1.062 202 M CA 1.703 56.929 55.300 -0.123 0.000 1.099 202 M CB -0.037 32.536 32.600 -0.044 0.000 1.394 202 M HN 0.466 nan 8.290 nan 0.000 0.426 203 K N -0.830 119.479 120.400 -0.152 0.000 2.167 203 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 203 K C 1.353 177.786 176.600 -0.278 0.000 1.052 203 K CA 1.182 57.146 56.287 -0.538 0.000 0.956 203 K CB -0.041 31.794 32.500 -1.108 0.000 0.735 203 K HN 0.323 nan 8.250 nan 0.000 0.451 204 A N 0.196 122.924 122.820 -0.154 0.000 2.307 204 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 204 A C 1.298 178.878 177.584 -0.007 0.000 1.228 204 A CA 0.144 52.130 52.037 -0.084 0.000 0.857 204 A CB -0.366 18.589 19.000 -0.075 0.000 0.897 204 A HN 0.430 nan 8.150 nan 0.000 0.495 205 H N -0.686 118.324 119.070 -0.101 0.000 2.586 205 H HA 0.421 4.976 4.556 -0.001 0.000 0.273 205 H C -0.483 174.817 175.328 -0.047 0.000 0.997 205 H CA 0.634 56.633 56.048 -0.080 0.000 1.177 205 H CB 0.388 30.068 29.762 -0.137 0.000 1.471 205 H HN 0.181 nan 8.280 nan 0.000 0.538 206 V N 0.000 119.972 119.914 0.096 0.000 2.409 206 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 206 V CA 0.000 62.377 62.300 0.128 0.000 1.235 206 V CB 0.000 31.951 31.823 0.214 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556