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 1zpr_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHQLLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.654 176.600 0.091 0.000 0.988 2 K CA 0.000 56.341 56.287 0.090 0.000 0.838 2 K CB 0.000 32.536 32.500 0.061 0.000 1.064 3 Q N 1.055 120.926 119.800 0.119 0.000 2.084 3 Q HA -0.016 4.325 4.340 0.000 0.000 0.202 3 Q C 1.998 178.091 176.000 0.156 0.000 0.978 3 Q CA 2.139 58.000 55.803 0.098 0.000 0.844 3 Q CB -0.590 28.157 28.738 0.015 0.000 0.898 3 Q HN 0.450 nan 8.270 nan 0.000 0.426 4 Y N 0.843 121.193 120.300 0.083 0.000 2.163 4 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 4 Y C 1.586 177.472 175.900 -0.024 0.000 1.136 4 Y CA 1.323 59.432 58.100 0.014 0.000 1.147 4 Y CB -0.137 38.319 38.460 -0.007 0.000 0.987 4 Y HN 0.029 nan 8.280 nan 0.000 0.509 5 L N -0.127 121.048 121.223 -0.079 0.000 2.217 5 L HA -0.135 4.206 4.340 0.000 0.000 0.211 5 L C 2.230 179.016 176.870 -0.140 0.000 1.107 5 L CA 1.263 55.994 54.840 -0.181 0.000 0.783 5 L CB -0.494 41.536 42.059 -0.049 0.000 0.919 5 L HN 0.260 nan 8.230 nan 0.000 0.442 6 E N 0.194 120.355 120.200 -0.065 0.000 2.106 6 E HA -0.222 4.128 4.350 0.000 0.000 0.192 6 E C 2.089 178.638 176.600 -0.085 0.000 0.984 6 E CA 0.863 57.237 56.400 -0.043 0.000 0.806 6 E CB -0.032 29.674 29.700 0.011 0.000 0.750 6 E HN 0.266 nan 8.360 nan 0.000 0.458 7 L N 0.575 121.719 121.223 -0.131 0.000 2.093 7 L HA -0.125 4.216 4.340 0.000 0.000 0.208 7 L C 2.042 178.735 176.870 -0.294 0.000 1.085 7 L CA 1.557 56.229 54.840 -0.280 0.000 0.755 7 L CB -0.242 41.611 42.059 -0.344 0.000 0.904 7 L HN 0.123 nan 8.230 nan 0.000 0.435 8 M N -1.081 118.315 119.600 -0.339 0.000 2.065 8 M HA -0.261 4.219 4.480 0.000 0.000 0.259 8 M C 2.372 178.561 176.300 -0.185 0.000 1.069 8 M CA 2.107 57.234 55.300 -0.289 0.000 1.110 8 M CB -0.464 31.942 32.600 -0.322 0.000 1.328 8 M HN 0.326 nan 8.290 nan 0.000 0.405 9 Q N 0.812 120.521 119.800 -0.152 0.000 2.135 9 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 9 Q C 1.849 177.801 176.000 -0.079 0.000 0.981 9 Q CA 1.779 57.524 55.803 -0.097 0.000 0.856 9 Q CB -0.200 28.498 28.738 -0.067 0.000 0.902 9 Q HN 0.305 nan 8.270 nan 0.000 0.425 10 K N -0.870 119.475 120.400 -0.093 0.000 2.032 10 K HA -0.139 4.182 4.320 0.000 0.000 0.209 10 K C 1.857 178.414 176.600 -0.071 0.000 1.048 10 K CA 1.589 57.831 56.287 -0.075 0.000 0.927 10 K CB -0.115 32.321 32.500 -0.107 0.000 0.712 10 K HN 0.160 nan 8.250 nan 0.000 0.441 11 V N 1.424 121.277 119.914 -0.101 0.000 2.295 11 V HA -0.252 3.869 4.120 0.000 0.000 0.246 11 V C 2.325 178.391 176.094 -0.046 0.000 1.049 11 V CA 1.368 63.626 62.300 -0.070 0.000 1.024 11 V CB -0.358 31.414 31.823 -0.085 0.000 0.648 11 V HN 0.279 nan 8.190 nan 0.000 0.447 12 L N -0.014 121.172 121.223 -0.060 0.000 2.046 12 L HA -0.176 4.164 4.340 0.000 0.000 0.208 12 L C 2.127 178.987 176.870 -0.017 0.000 1.077 12 L CA 2.033 56.846 54.840 -0.044 0.000 0.747 12 L CB -0.690 41.325 42.059 -0.072 0.000 0.896 12 L HN 0.357 nan 8.230 nan 0.000 0.432 13 D N -1.227 119.162 120.400 -0.019 0.000 2.249 13 D HA -0.076 4.564 4.640 0.000 0.000 0.205 13 D C 1.525 177.825 176.300 -0.000 0.000 0.962 13 D CA 0.895 54.893 54.000 -0.004 0.000 0.860 13 D CB 0.354 41.151 40.800 -0.004 0.000 0.955 13 D HN 0.515 nan 8.370 nan 0.000 0.505 14 E N 0.073 120.272 120.200 -0.003 0.000 2.541 14 E HA 0.187 4.538 4.350 0.000 0.000 0.219 14 E C 1.061 177.667 176.600 0.010 0.000 0.922 14 E CA -0.261 56.143 56.400 0.006 0.000 1.095 14 E CB 1.032 30.738 29.700 0.010 0.000 1.112 14 E HN -0.028 nan 8.360 nan 0.000 0.516 15 G N 1.923 110.726 108.800 0.005 0.000 2.554 15 G HA2 0.151 4.111 3.960 0.000 0.000 0.238 15 G HA3 0.151 4.111 3.960 0.000 0.000 0.238 15 G C 0.236 175.142 174.900 0.010 0.000 1.259 15 G CA -0.076 45.032 45.100 0.012 0.000 0.843 15 G HN 0.051 nan 8.290 nan 0.000 0.582 16 T N 0.003 114.564 114.554 0.012 0.000 2.907 16 T HA 0.400 4.750 4.350 0.000 0.000 0.284 16 T C 0.052 174.748 174.700 -0.006 0.000 1.004 16 T CA -0.817 61.285 62.100 0.003 0.000 1.063 16 T CB 1.900 70.770 68.868 0.004 0.000 0.992 16 T HN 0.409 nan 8.240 nan 0.000 0.483 17 Q N 1.792 121.587 119.800 -0.008 0.000 2.271 17 Q HA 0.238 4.578 4.340 0.000 0.000 0.273 17 Q C -0.574 175.413 176.000 -0.022 0.000 1.051 17 Q CA 0.625 56.420 55.803 -0.015 0.000 0.901 17 Q CB 0.557 29.290 28.738 -0.008 0.000 1.174 17 Q HN 0.645 nan 8.270 nan 0.000 0.385 18 K N 2.849 123.226 120.400 -0.037 0.000 2.371 18 K HA 0.309 4.629 4.320 0.000 0.000 0.251 18 K C -0.242 176.333 176.600 -0.042 0.000 0.934 18 K CA -0.684 55.578 56.287 -0.041 0.000 0.798 18 K CB 1.746 34.213 32.500 -0.055 0.000 1.204 18 K HN 0.563 nan 8.250 nan 0.000 0.427 19 N N 2.669 121.353 118.700 -0.027 0.000 2.520 19 N HA -0.021 4.720 4.740 0.000 0.000 0.273 19 N C -1.151 174.346 175.510 -0.023 0.000 1.155 19 N CA 0.253 53.293 53.050 -0.016 0.000 0.967 19 N CB 0.772 39.256 38.487 -0.005 0.000 1.092 19 N HN 0.651 nan 8.380 nan 0.000 0.457 20 D N 2.398 122.792 120.400 -0.010 0.000 2.497 20 D HA 0.130 4.770 4.640 0.000 0.000 0.243 20 D C 0.908 177.229 176.300 0.036 0.000 1.039 20 D CA -0.585 53.410 54.000 -0.009 0.000 1.052 20 D CB 1.368 42.143 40.800 -0.041 0.000 1.344 20 D HN 0.543 nan 8.370 nan 0.000 0.553 21 R N -0.157 120.373 120.500 0.051 0.000 2.134 21 R HA -0.186 4.154 4.340 0.000 0.000 0.248 21 R C 1.630 177.977 176.300 0.078 0.000 1.143 21 R CA 2.688 58.829 56.100 0.069 0.000 0.957 21 R CB -0.725 29.629 30.300 0.089 0.000 0.867 21 R HN 0.641 nan 8.270 nan 0.000 0.441 22 T N -1.394 113.221 114.554 0.103 0.000 2.833 22 T HA 0.010 4.360 4.350 0.000 0.000 0.269 22 T C 1.359 176.094 174.700 0.058 0.000 1.054 22 T CA 1.163 63.315 62.100 0.086 0.000 1.135 22 T CB -0.339 68.588 68.868 0.097 0.000 0.869 22 T HN 0.596 nan 8.240 nan 0.000 0.466 23 G N 0.677 109.512 108.800 0.059 0.000 2.149 23 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 23 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 23 G C 0.704 175.630 174.900 0.043 0.000 1.018 23 G CA 0.547 45.671 45.100 0.041 0.000 0.728 23 G HN 0.518 nan 8.290 nan 0.000 0.508 24 T N -0.521 114.077 114.554 0.074 0.000 3.021 24 T HA 0.493 4.843 4.350 0.000 0.000 0.245 24 T C 1.498 176.245 174.700 0.079 0.000 1.028 24 T CA 1.431 63.578 62.100 0.079 0.000 1.139 24 T CB 0.374 69.311 68.868 0.116 0.000 0.884 24 T HN 2.184 nan 8.240 nan 0.000 0.457 25 G N 1.715 110.561 108.800 0.078 0.000 2.911 25 G HA2 0.186 4.146 3.960 0.000 0.000 0.686 25 G HA3 0.186 4.146 3.960 0.000 0.000 0.686 25 G C -0.329 174.554 174.900 -0.028 0.000 1.136 25 G CA -0.620 44.490 45.100 0.017 0.000 0.764 25 G HN 0.683 nan 8.290 nan 0.000 0.626 26 T N -1.402 113.084 114.554 -0.113 0.000 2.887 26 T HA 0.802 5.152 4.350 0.000 0.000 0.292 26 T C -0.864 173.781 174.700 -0.090 0.000 1.087 26 T CA -0.961 61.022 62.100 -0.194 0.000 1.009 26 T CB 2.406 71.034 68.868 -0.400 0.000 1.203 26 T HN 1.561 nan 8.240 nan 0.000 0.518 27 L N 2.503 123.691 121.223 -0.057 0.000 2.343 27 L HA 0.719 5.059 4.340 0.000 0.000 0.278 27 L C -0.408 176.467 176.870 0.009 0.000 0.996 27 L CA 0.003 54.833 54.840 -0.018 0.000 0.831 27 L CB 1.468 43.522 42.059 -0.009 0.000 1.232 27 L HN 1.109 nan 8.230 nan 0.000 0.413 28 S N 5.092 120.804 115.700 0.021 0.000 2.570 28 S HA 0.874 5.344 4.470 0.000 0.000 0.286 28 S C -0.433 174.209 174.600 0.070 0.000 1.099 28 S CA -0.837 57.402 58.200 0.064 0.000 0.913 28 S CB 1.686 64.936 63.200 0.084 0.000 1.085 28 S HN 0.625 nan 8.310 nan 0.000 0.480 29 I N -1.418 119.207 120.570 0.093 0.000 3.067 29 I HA 0.844 5.015 4.170 0.000 0.000 0.312 29 I C -1.540 174.703 176.117 0.209 0.000 1.073 29 I CA -1.296 60.072 61.300 0.114 0.000 1.016 29 I CB 1.876 39.912 38.000 0.059 0.000 1.227 29 I HN 0.645 nan 8.210 nan 0.000 0.456 30 F N 2.170 122.141 119.950 0.035 0.000 2.539 30 F HA 0.741 5.268 4.527 0.000 0.000 0.328 30 F C 0.104 175.925 175.800 0.035 0.000 1.148 30 F CA -0.221 57.800 58.000 0.034 0.000 0.940 30 F CB 1.277 40.292 39.000 0.025 0.000 1.194 30 F HN 0.959 nan 8.300 nan 0.000 0.438 31 G N 4.075 112.567 108.800 -0.513 0.000 3.436 31 G HA2 0.205 4.166 3.960 0.000 0.000 0.685 31 G HA3 0.205 4.166 3.960 0.000 0.000 0.685 31 G C -1.850 173.012 174.900 -0.063 0.000 1.039 31 G CA -0.495 44.361 45.100 -0.407 0.000 0.879 31 G HN 1.345 nan 8.290 nan 0.000 0.478 32 H N 0.446 119.399 119.070 -0.195 0.000 3.121 32 H HA 0.687 5.244 4.556 0.000 0.000 0.337 32 H C -0.739 174.559 175.328 -0.050 0.000 1.198 32 H CA -0.197 55.836 56.048 -0.025 0.000 1.274 32 H CB 1.859 31.736 29.762 0.191 0.000 1.954 32 H HN 0.841 nan 8.280 nan 0.000 0.531 33 Q N 4.548 124.109 119.800 -0.399 0.000 2.372 33 Q HA 0.641 4.982 4.340 0.000 0.000 0.273 33 Q C -1.515 174.320 176.000 -0.275 0.000 1.078 33 Q CA -0.942 54.710 55.803 -0.252 0.000 0.806 33 Q CB 1.907 30.488 28.738 -0.261 0.000 1.332 33 Q HN 0.673 nan 8.270 nan 0.000 0.435 34 M N 2.428 121.994 119.600 -0.056 0.000 2.518 34 M HA 0.544 5.024 4.480 0.000 0.000 0.300 34 M C -0.994 175.063 176.300 -0.405 0.000 1.175 34 M CA -0.722 54.447 55.300 -0.218 0.000 0.890 34 M CB 2.740 35.312 32.600 -0.047 0.000 1.710 34 M HN 0.572 nan 8.290 nan 0.000 0.453 35 R N 1.706 121.846 120.500 -0.599 0.000 2.599 35 R HA 0.718 5.058 4.340 0.000 0.000 0.295 35 R C -2.107 173.766 176.300 -0.712 0.000 0.963 35 R CA -0.358 55.460 56.100 -0.469 0.000 0.883 35 R CB 1.440 31.583 30.300 -0.261 0.000 1.171 35 R HN 0.567 nan 8.270 nan 0.000 0.450 36 F N 2.669 122.638 119.950 0.033 0.000 2.499 36 F HA 0.313 4.840 4.527 0.000 0.000 0.333 36 F C 0.266 176.112 175.800 0.078 0.000 1.138 36 F CA -0.962 57.081 58.000 0.073 0.000 0.945 36 F CB 1.610 40.690 39.000 0.132 0.000 1.181 36 F HN 0.384 nan 8.300 nan 0.000 0.435 37 N N 4.085 122.892 118.700 0.179 0.000 2.430 37 N HA 0.179 4.919 4.740 0.000 0.000 0.265 37 N C 0.579 176.194 175.510 0.174 0.000 1.100 37 N CA 0.109 53.244 53.050 0.140 0.000 0.961 37 N CB 0.977 39.518 38.487 0.089 0.000 1.075 37 N HN 0.754 nan 8.380 nan 0.000 0.478 38 L N 2.422 123.748 121.223 0.171 0.000 2.418 38 L HA -0.001 4.339 4.340 0.000 0.000 0.218 38 L C 2.060 179.035 176.870 0.176 0.000 1.125 38 L CA 0.270 55.221 54.840 0.186 0.000 0.835 38 L CB -0.112 42.056 42.059 0.181 0.000 0.953 38 L HN 0.508 nan 8.230 nan 0.000 0.454 39 Q N 0.343 120.220 119.800 0.128 0.000 2.124 39 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 39 Q C 1.196 177.265 176.000 0.115 0.000 0.977 39 Q CA 1.275 57.144 55.803 0.110 0.000 0.850 39 Q CB -0.215 28.572 28.738 0.081 0.000 0.901 39 Q HN 0.511 nan 8.270 nan 0.000 0.429 40 D N 0.090 120.559 120.400 0.114 0.000 2.392 40 D HA 0.098 4.739 4.640 0.000 0.000 0.228 40 D C 0.784 177.156 176.300 0.121 0.000 1.003 40 D CA 0.980 55.044 54.000 0.107 0.000 0.917 40 D CB 0.189 41.051 40.800 0.102 0.000 0.890 40 D HN 0.315 nan 8.370 nan 0.000 0.532 41 G N -0.273 108.617 108.800 0.150 0.000 2.334 41 G HA2 -0.025 3.935 3.960 0.000 0.000 0.566 41 G HA3 -0.025 3.935 3.960 0.000 0.000 0.566 41 G C -1.426 173.589 174.900 0.191 0.000 1.413 41 G CA -1.164 44.034 45.100 0.163 0.000 0.993 41 G HN 0.015 nan 8.290 nan 0.000 0.642 42 F N 3.026 122.978 119.950 0.004 0.000 2.456 42 F HA 0.562 5.089 4.527 0.000 0.000 0.358 42 F C -1.168 174.568 175.800 -0.106 0.000 1.095 42 F CA -1.989 55.969 58.000 -0.070 0.000 1.216 42 F CB 1.550 40.448 39.000 -0.171 0.000 1.125 42 F HN 0.198 nan 8.300 nan 0.000 0.549 43 P HA 0.068 nan 4.420 nan 0.000 0.220 43 P C -0.797 176.175 177.300 -0.547 0.000 1.806 43 P CA -0.022 62.749 63.100 -0.548 0.000 0.976 43 P CB 0.138 31.389 31.700 -0.748 0.000 1.952 44 L N 2.343 123.393 121.223 -0.288 0.000 2.275 44 L HA 0.270 4.611 4.340 0.000 0.000 0.288 44 L C 0.071 176.855 176.870 -0.143 0.000 1.046 44 L CA -0.724 53.969 54.840 -0.244 0.000 0.805 44 L CB 1.559 43.468 42.059 -0.250 0.000 1.193 44 L HN -0.089 nan 8.230 nan 0.000 0.426 45 V N 5.173 124.972 119.914 -0.193 0.000 2.673 45 V HA 0.112 4.232 4.120 0.000 0.000 0.303 45 V C 1.197 177.357 176.094 0.110 0.000 1.046 45 V CA 1.104 63.327 62.300 -0.128 0.000 1.126 45 V CB 1.097 32.714 31.823 -0.343 0.000 0.934 45 V HN 1.074 nan 8.190 nan 0.000 0.487 46 T N 0.409 115.040 114.554 0.129 0.000 3.044 46 T HA 0.013 4.363 4.350 0.000 0.000 0.260 46 T C 1.121 175.902 174.700 0.135 0.000 1.019 46 T CA 0.476 62.678 62.100 0.171 0.000 0.921 46 T CB -0.225 68.743 68.868 0.166 0.000 1.053 46 T HN 0.871 nan 8.240 nan 0.000 0.533 47 T N 0.425 115.010 114.554 0.053 0.000 3.148 47 T HA 0.246 4.597 4.350 0.000 0.000 0.253 47 T C 0.339 175.045 174.700 0.010 0.000 1.134 47 T CA -0.279 61.780 62.100 -0.068 0.000 1.051 47 T CB -0.597 68.217 68.868 -0.090 0.000 0.959 47 T HN 0.792 nan 8.240 nan 0.000 0.525 48 K N -0.150 120.279 120.400 0.048 0.000 2.562 48 K HA 0.474 4.794 4.320 0.000 0.000 0.267 48 K C -1.144 175.492 176.600 0.060 0.000 0.938 48 K CA -1.207 55.110 56.287 0.050 0.000 0.840 48 K CB 1.630 34.128 32.500 -0.004 0.000 1.390 48 K HN -0.048 nan 8.250 nan 0.000 0.428 49 R N 1.886 122.423 120.500 0.062 0.000 2.370 49 R HA 0.205 4.545 4.340 0.000 0.000 0.309 49 R C -1.128 175.250 176.300 0.130 0.000 1.059 49 R CA -0.247 55.917 56.100 0.106 0.000 0.981 49 R CB 0.308 30.646 30.300 0.063 0.000 0.972 49 R HN 0.690 nan 8.270 nan 0.000 0.437 50 C N 5.201 124.633 119.300 0.219 0.000 2.329 50 C HA 0.308 4.768 4.460 0.000 0.000 0.329 50 C C -0.362 174.710 174.990 0.137 0.000 1.275 50 C CA -0.672 58.395 59.018 0.081 0.000 1.726 50 C CB 0.557 28.271 27.740 -0.043 0.000 2.291 50 C HN 0.881 nan 8.230 nan 0.000 0.514 51 H N 4.274 123.349 119.070 0.008 0.000 2.640 51 H HA 0.291 4.847 4.556 0.000 0.000 0.297 51 H C 0.460 175.751 175.328 -0.060 0.000 1.073 51 H CA -1.210 54.844 56.048 0.010 0.000 1.305 51 H CB 0.378 30.166 29.762 0.043 0.000 1.404 51 H HN 0.425 nan 8.280 nan 0.000 0.459 52 L N 3.696 124.935 121.223 0.028 0.000 2.191 52 L HA -0.100 4.240 4.340 0.000 0.000 0.212 52 L C 2.580 179.440 176.870 -0.016 0.000 1.103 52 L CA 1.559 56.358 54.840 -0.070 0.000 0.769 52 L CB -1.098 40.883 42.059 -0.130 0.000 0.908 52 L HN 0.707 nan 8.230 nan 0.000 0.438 53 R N 0.011 120.502 120.500 -0.015 0.000 2.113 53 R HA -0.192 4.148 4.340 0.000 0.000 0.244 53 R C 2.272 178.591 176.300 0.031 0.000 1.142 53 R CA 2.270 58.359 56.100 -0.018 0.000 0.953 53 R CB -0.271 29.899 30.300 -0.215 0.000 0.860 53 R HN 0.208 nan 8.270 nan 0.000 0.438 54 S N 0.215 115.972 115.700 0.096 0.000 2.371 54 S HA 0.005 4.476 4.470 0.000 0.000 0.224 54 S C 1.904 176.608 174.600 0.173 0.000 1.029 54 S CA 1.269 59.623 58.200 0.256 0.000 0.978 54 S CB -0.194 63.323 63.200 0.528 0.000 0.833 54 S HN 0.303 nan 8.310 nan 0.000 0.466 55 I N 1.467 121.943 120.570 -0.157 0.000 2.127 55 I HA -0.210 3.960 4.170 0.000 0.000 0.241 55 I C 2.099 178.069 176.117 -0.245 0.000 1.075 55 I CA 1.420 62.441 61.300 -0.465 0.000 1.334 55 I CB -0.458 37.172 38.000 -0.616 0.000 1.040 55 I HN 0.253 nan 8.210 nan 0.000 0.405 56 I N -0.201 120.234 120.570 -0.224 0.000 2.163 56 I HA -0.286 3.884 4.170 0.000 0.000 0.240 56 I C 2.646 178.674 176.117 -0.148 0.000 1.081 56 I CA 1.282 62.424 61.300 -0.265 0.000 1.353 56 I CB -0.717 37.128 38.000 -0.258 0.000 1.054 56 I HN 0.293 nan 8.210 nan 0.000 0.407 57 H N 0.436 119.557 119.070 0.084 0.000 2.421 57 H HA -0.166 4.390 4.556 0.000 0.000 0.298 57 H C 2.128 177.594 175.328 0.230 0.000 1.087 57 H CA 1.232 57.395 56.048 0.191 0.000 1.330 57 H CB -0.137 29.649 29.762 0.040 0.000 1.388 57 H HN 0.469 nan 8.280 nan 0.000 0.526 58 Q N 0.270 120.177 119.800 0.179 0.000 2.050 58 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 58 Q C 2.320 178.119 176.000 -0.336 0.000 0.980 58 Q CA 1.000 56.814 55.803 0.019 0.000 0.840 58 Q CB -0.011 28.765 28.738 0.063 0.000 0.898 58 Q HN 0.244 nan 8.270 nan 0.000 0.424 59 L N 0.665 121.749 121.223 -0.231 0.000 2.046 59 L HA -0.157 4.183 4.340 0.000 0.000 0.208 59 L C 2.086 178.981 176.870 0.040 0.000 1.077 59 L CA 1.520 56.276 54.840 -0.140 0.000 0.747 59 L CB -0.464 41.533 42.059 -0.104 0.000 0.896 59 L HN 0.254 nan 8.230 nan 0.000 0.432 60 L N -2.385 118.887 121.223 0.082 0.000 2.093 60 L HA -0.225 4.115 4.340 0.000 0.000 0.208 60 L C 2.388 179.321 176.870 0.106 0.000 1.085 60 L CA 1.350 56.281 54.840 0.152 0.000 0.755 60 L CB -0.954 41.235 42.059 0.217 0.000 0.904 60 L HN 0.479 nan 8.230 nan 0.000 0.435 61 W N 1.168 122.398 121.300 -0.116 0.000 2.318 61 W HA -0.266 4.395 4.660 0.001 0.000 0.313 61 W C 2.332 178.845 176.519 -0.010 0.000 1.221 61 W CA 1.448 58.683 57.345 -0.185 0.000 1.266 61 W CB -0.494 28.938 29.460 -0.046 0.000 1.150 61 W HN 0.000 nan 8.180 nan 0.000 0.496 62 F N 0.247 120.086 119.950 -0.185 0.000 2.075 62 F HA -0.179 4.348 4.527 0.001 0.000 0.297 62 F C 2.400 178.108 175.800 -0.153 0.000 1.113 62 F CA 1.375 59.103 58.000 -0.453 0.000 1.218 62 F CB -1.599 37.002 39.000 -0.665 0.000 0.984 62 F HN -0.141 nan 8.300 nan 0.000 0.472 63 L N -0.603 120.821 121.223 0.334 0.000 2.265 63 L HA -0.214 4.126 4.340 0.000 0.000 0.215 63 L C 2.193 179.236 176.870 0.287 0.000 1.117 63 L CA 0.974 56.100 54.840 0.477 0.000 0.782 63 L CB -0.658 41.706 42.059 0.508 0.000 0.914 63 L HN 0.226 nan 8.230 nan 0.000 0.441 64 Q N -0.169 119.690 119.800 0.098 0.000 2.369 64 Q HA -0.031 4.309 4.340 0.000 0.000 0.206 64 Q C 1.430 177.373 176.000 -0.095 0.000 0.963 64 Q CA 0.679 56.465 55.803 -0.029 0.000 0.894 64 Q CB 0.093 28.774 28.738 -0.095 0.000 0.965 64 Q HN 0.599 nan 8.270 nan 0.000 0.475 65 G N 1.877 110.617 108.800 -0.099 0.000 2.147 65 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 65 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 65 G C -0.582 174.192 174.900 -0.210 0.000 1.005 65 G CA 0.385 45.406 45.100 -0.131 0.000 0.713 65 G HN 0.386 nan 8.290 nan 0.000 0.515 66 D N 0.020 120.225 120.400 -0.325 0.000 2.233 66 D HA 0.607 5.247 4.640 0.000 0.000 0.240 66 D C 1.278 177.243 176.300 -0.559 0.000 1.074 66 D CA 0.292 54.113 54.000 -0.299 0.000 0.838 66 D CB 0.898 41.608 40.800 -0.149 0.000 1.124 66 D HN 0.198 nan 8.370 nan 0.000 0.475 67 T N 0.652 115.051 114.554 -0.258 0.000 3.266 67 T HA 0.240 4.591 4.350 0.000 0.000 0.278 67 T C 0.117 174.903 174.700 0.144 0.000 1.010 67 T CA -0.851 61.127 62.100 -0.202 0.000 0.909 67 T CB -0.376 68.369 68.868 -0.204 0.000 1.122 67 T HN 0.273 nan 8.240 nan 0.000 0.536 68 N N 1.686 120.584 118.700 0.330 0.000 2.346 68 N HA 0.257 4.997 4.740 0.000 0.000 0.289 68 N C 0.907 176.607 175.510 0.317 0.000 1.027 68 N CA -0.661 52.544 53.050 0.258 0.000 0.864 68 N CB 2.027 40.600 38.487 0.143 0.000 1.370 68 N HN 0.415 nan 8.380 nan 0.000 0.481 69 I N 1.353 121.968 120.570 0.076 0.000 3.334 69 I HA 0.045 4.215 4.170 0.000 0.000 0.282 69 I C 1.662 177.654 176.117 -0.210 0.000 1.313 69 I CA 0.417 61.599 61.300 -0.198 0.000 1.396 69 I CB -0.164 37.642 38.000 -0.324 0.000 1.054 69 I HN 0.391 nan 8.210 nan 0.000 0.495 70 A N 2.076 124.866 122.820 -0.051 0.000 1.884 70 A HA -0.316 4.004 4.320 0.000 0.000 0.219 70 A C 2.309 179.928 177.584 0.060 0.000 1.197 70 A CA 2.263 54.310 52.037 0.018 0.000 0.637 70 A CB -1.344 17.699 19.000 0.071 0.000 0.827 70 A HN 0.707 nan 8.150 nan 0.000 0.450 71 Y N 0.537 120.834 120.300 -0.005 0.000 2.114 71 Y HA -0.238 4.313 4.550 0.001 0.000 0.282 71 Y C 1.996 177.816 175.900 -0.134 0.000 1.165 71 Y CA 2.064 60.152 58.100 -0.019 0.000 1.148 71 Y CB -0.394 38.126 38.460 0.101 0.000 0.972 71 Y HN 0.235 nan 8.280 nan 0.000 0.504 72 L N -0.779 120.274 121.223 -0.283 0.000 2.042 72 L HA -0.299 4.042 4.340 0.000 0.000 0.210 72 L C 2.594 179.323 176.870 -0.235 0.000 1.076 72 L CA 1.833 56.438 54.840 -0.392 0.000 0.749 72 L CB -0.872 40.911 42.059 -0.460 0.000 0.893 72 L HN 0.411 nan 8.230 nan 0.000 0.432 73 H N -0.037 118.876 119.070 -0.263 0.000 2.293 73 H HA -0.183 4.373 4.556 0.000 0.000 0.300 73 H C 2.132 177.323 175.328 -0.228 0.000 1.082 73 H CA 1.466 57.400 56.048 -0.191 0.000 1.308 73 H CB 0.181 29.876 29.762 -0.111 0.000 1.375 73 H HN 0.411 nan 8.280 nan 0.000 0.495 74 E N 0.223 120.345 120.200 -0.130 0.000 2.273 74 E HA -0.131 4.219 4.350 0.000 0.000 0.198 74 E C 0.947 177.335 176.600 -0.353 0.000 1.002 74 E CA 0.598 56.876 56.400 -0.204 0.000 0.828 74 E CB 0.083 29.686 29.700 -0.163 0.000 0.747 74 E HN 0.432 nan 8.360 nan 0.000 0.491 75 N N 0.219 118.596 118.700 -0.537 0.000 2.234 75 N HA 0.061 4.801 4.740 0.000 0.000 0.227 75 N C -0.554 174.625 175.510 -0.552 0.000 1.151 75 N CA -0.002 52.618 53.050 -0.717 0.000 0.865 75 N CB 0.591 38.269 38.487 -1.348 0.000 1.066 75 N HN 0.113 nan 8.380 nan 0.000 0.515 76 N N -0.062 118.422 118.700 -0.360 0.000 2.776 76 N HA -0.155 4.585 4.740 0.000 0.000 0.249 76 N C -1.438 173.962 175.510 -0.183 0.000 1.111 76 N CA 0.159 53.057 53.050 -0.254 0.000 0.711 76 N CB -0.639 37.712 38.487 -0.227 0.000 1.065 76 N HN -0.094 nan 8.380 nan 0.000 0.556 77 V N 0.090 119.909 119.914 -0.158 0.000 2.417 77 V HA 0.297 4.417 4.120 0.000 0.000 0.291 77 V C 1.015 177.131 176.094 0.036 0.000 1.024 77 V CA -0.299 61.975 62.300 -0.043 0.000 0.861 77 V CB 1.704 33.497 31.823 -0.051 0.000 0.985 77 V HN 0.194 nan 8.190 nan 0.000 0.436 78 T N 4.109 118.704 114.554 0.068 0.000 2.990 78 T HA 0.114 4.465 4.350 0.000 0.000 0.250 78 T C 1.852 176.624 174.700 0.120 0.000 1.041 78 T CA 0.537 62.694 62.100 0.096 0.000 1.010 78 T CB -0.082 68.810 68.868 0.040 0.000 1.003 78 T HN 0.726 nan 8.240 nan 0.000 0.499 79 I N -1.754 118.873 120.570 0.095 0.000 2.290 79 I HA -0.199 3.971 4.170 0.000 0.000 0.253 79 I C 1.608 177.776 176.117 0.085 0.000 1.112 79 I CA 1.668 62.977 61.300 0.015 0.000 1.377 79 I CB -0.431 37.477 38.000 -0.153 0.000 1.060 79 I HN 0.258 nan 8.210 nan 0.000 0.428 80 W N 1.198 122.623 121.300 0.208 0.000 3.127 80 W HA 0.173 4.834 4.660 0.001 0.000 0.344 80 W C 1.538 178.226 176.519 0.281 0.000 1.151 80 W CA -0.406 57.157 57.345 0.364 0.000 1.765 80 W CB 0.128 29.698 29.460 0.183 0.000 1.085 80 W HN 0.033 nan 8.180 nan 0.000 0.596 81 D N 0.750 121.327 120.400 0.295 0.000 2.178 81 D HA -0.179 4.462 4.640 0.000 0.000 0.201 81 D C 1.752 178.053 176.300 0.001 0.000 0.980 81 D CA 1.321 55.407 54.000 0.144 0.000 0.842 81 D CB -0.217 40.664 40.800 0.136 0.000 0.948 81 D HN 0.367 nan 8.370 nan 0.000 0.472 82 E N -0.227 119.829 120.200 -0.239 0.000 2.106 82 E HA -0.135 4.215 4.350 0.000 0.000 0.192 82 E C 1.827 178.102 176.600 -0.541 0.000 0.984 82 E CA 0.625 56.663 56.400 -0.605 0.000 0.806 82 E CB -0.139 28.744 29.700 -1.360 0.000 0.750 82 E HN 0.505 nan 8.360 nan 0.000 0.458 83 W N 0.833 122.235 121.300 0.170 0.000 2.942 83 W HA 0.366 5.026 4.660 0.000 0.000 0.263 83 W C 0.889 177.526 176.519 0.197 0.000 1.296 83 W CA -0.337 57.137 57.345 0.215 0.000 1.504 83 W CB 0.114 29.791 29.460 0.362 0.000 1.096 83 W HN -0.131 nan 8.180 nan 0.000 0.639 84 A N 2.403 125.404 122.820 0.302 0.000 2.388 84 A HA 0.193 4.513 4.320 0.000 0.000 0.257 84 A C 0.389 178.040 177.584 0.111 0.000 1.095 84 A CA -0.223 51.935 52.037 0.201 0.000 0.791 84 A CB 0.167 19.249 19.000 0.137 0.000 1.029 84 A HN 0.158 nan 8.150 nan 0.000 0.489 85 D N 1.452 121.907 120.400 0.092 0.000 2.384 85 D HA 0.040 4.681 4.640 0.000 0.000 0.244 85 D C 0.705 177.027 176.300 0.038 0.000 1.251 85 D CA 0.040 54.075 54.000 0.059 0.000 0.961 85 D CB 0.164 40.994 40.800 0.051 0.000 1.116 85 D HN 0.546 nan 8.370 nan 0.000 0.484 86 E N -0.305 119.912 120.200 0.028 0.000 2.233 86 E HA -0.274 4.076 4.350 0.000 0.000 0.210 86 E C 0.778 177.390 176.600 0.019 0.000 1.046 86 E CA 2.066 58.478 56.400 0.020 0.000 0.844 86 E CB -0.499 29.211 29.700 0.017 0.000 0.741 86 E HN 0.677 nan 8.360 nan 0.000 0.465 87 N N -1.451 117.261 118.700 0.020 0.000 2.598 87 N HA 0.197 4.937 4.740 0.000 0.000 0.309 87 N C 0.621 176.140 175.510 0.016 0.000 1.645 87 N CA 0.400 53.461 53.050 0.018 0.000 0.936 87 N CB 1.128 39.626 38.487 0.017 0.000 1.323 87 N HN 0.260 nan 8.380 nan 0.000 0.497 88 G N 0.415 109.222 108.800 0.011 0.000 2.234 88 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 88 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 88 G C -0.422 174.498 174.900 0.032 0.000 0.997 88 G CA 0.008 45.104 45.100 -0.006 0.000 0.623 88 G HN 0.515 nan 8.290 nan 0.000 0.514 89 D N 0.444 120.873 120.400 0.049 0.000 2.294 89 D HA 0.538 5.178 4.640 0.000 0.000 0.250 89 D C 0.966 177.317 176.300 0.085 0.000 1.058 89 D CA -0.385 53.653 54.000 0.063 0.000 0.950 89 D CB 1.346 42.168 40.800 0.037 0.000 1.158 89 D HN -0.005 nan 8.370 nan 0.000 0.453 90 L N 0.378 121.643 121.223 0.071 0.000 2.858 90 L HA 0.218 4.558 4.340 0.000 0.000 0.251 90 L C 1.300 178.178 176.870 0.014 0.000 1.149 90 L CA 0.248 55.135 54.840 0.078 0.000 0.955 90 L CB -0.836 41.243 42.059 0.033 0.000 1.289 90 L HN 0.757 nan 8.230 nan 0.000 0.542 91 G N 2.097 110.889 108.800 -0.014 0.000 2.642 91 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 91 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 91 G C -2.171 172.669 174.900 -0.099 0.000 1.338 91 G CA -0.273 44.798 45.100 -0.048 0.000 0.883 91 G HN 0.091 nan 8.290 nan 0.000 0.570 92 P HA 0.328 nan 4.420 nan 0.000 0.238 92 P C 0.711 177.875 177.300 -0.227 0.000 1.714 92 P CA -0.064 62.936 63.100 -0.166 0.000 0.908 92 P CB -0.034 31.566 31.700 -0.166 0.000 1.893 93 V N 0.531 120.292 119.914 -0.256 0.000 3.546 93 V HA -0.097 4.024 4.120 0.000 0.000 0.296 93 V C 1.817 177.649 176.094 -0.437 0.000 1.082 93 V CA 0.069 62.148 62.300 -0.368 0.000 1.086 93 V CB -0.423 31.220 31.823 -0.300 0.000 1.174 93 V HN 0.198 nan 8.190 nan 0.000 0.464 94 Y N 1.678 121.709 120.300 -0.448 0.000 2.130 94 Y HA -0.394 4.157 4.550 0.000 0.000 0.245 94 Y C 2.371 177.735 175.900 -0.892 0.000 1.287 94 Y CA 2.456 60.096 58.100 -0.767 0.000 1.047 94 Y CB -1.531 36.044 38.460 -1.475 0.000 0.849 94 Y HN 0.759 nan 8.280 nan 0.000 0.517 95 G N -1.119 107.267 108.800 -0.691 0.000 2.432 95 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 95 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 95 G C 1.671 176.454 174.900 -0.196 0.000 1.135 95 G CA 0.977 45.794 45.100 -0.472 0.000 0.767 95 G HN 0.294 nan 8.290 nan 0.000 0.550 96 K N -0.220 120.062 120.400 -0.196 0.000 2.103 96 K HA -0.054 4.266 4.320 0.000 0.000 0.204 96 K C 2.544 179.174 176.600 0.051 0.000 1.052 96 K CA 0.850 57.089 56.287 -0.080 0.000 0.945 96 K CB -0.023 32.409 32.500 -0.114 0.000 0.722 96 K HN 0.187 nan 8.250 nan 0.000 0.443 97 Q N -0.685 119.165 119.800 0.083 0.000 2.123 97 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 97 Q C 1.872 178.169 176.000 0.495 0.000 0.966 97 Q CA 1.025 57.008 55.803 0.301 0.000 0.845 97 Q CB -0.331 28.594 28.738 0.313 0.000 0.907 97 Q HN 0.359 nan 8.270 nan 0.000 0.439 98 W N 1.137 122.522 121.300 0.143 0.000 2.388 98 W HA -0.067 4.593 4.660 0.000 0.000 0.294 98 W C 1.951 178.550 176.519 0.133 0.000 1.212 98 W CA 0.736 58.172 57.345 0.152 0.000 1.271 98 W CB -0.115 29.447 29.460 0.170 0.000 1.126 98 W HN 0.108 nan 8.180 nan 0.000 0.535 99 R N -1.215 119.484 120.500 0.331 0.000 2.307 99 R HA 0.363 4.703 4.340 0.000 0.000 0.200 99 R C 0.324 176.712 176.300 0.146 0.000 0.893 99 R CA 0.808 57.021 56.100 0.188 0.000 1.042 99 R CB 0.030 30.382 30.300 0.086 0.000 1.059 99 R HN -0.014 nan 8.270 nan 0.000 0.530 100 A N 0.251 123.190 122.820 0.198 0.000 3.455 100 A HA 0.111 4.431 4.320 0.000 0.000 0.225 100 A C -1.119 176.692 177.584 0.379 0.000 1.052 100 A CA -0.679 51.505 52.037 0.245 0.000 1.005 100 A CB -0.197 18.849 19.000 0.076 0.000 1.318 100 A HN 0.292 nan 8.150 nan 0.000 0.639 101 W N 2.832 124.208 121.300 0.127 0.000 2.322 101 W HA 0.323 4.983 4.660 -0.000 0.000 0.328 101 W C -3.058 173.457 176.519 -0.007 0.000 1.395 101 W CA -1.378 56.006 57.345 0.065 0.000 1.267 101 W CB 0.775 30.259 29.460 0.040 0.000 1.259 101 W HN 0.287 nan 8.180 nan 0.000 0.560 102 P HA 0.073 nan 4.420 nan 0.000 0.282 102 P C -0.024 177.211 177.300 -0.109 0.000 1.274 102 P CA 0.136 63.049 63.100 -0.311 0.000 0.770 102 P CB 0.727 32.246 31.700 -0.301 0.000 0.867 103 T N 1.708 116.231 114.554 -0.052 0.000 2.813 103 T HA 0.174 4.524 4.350 0.000 0.000 0.297 103 T C -1.606 173.078 174.700 -0.027 0.000 1.036 103 T CA -1.326 60.799 62.100 0.042 0.000 1.044 103 T CB -0.411 68.473 68.868 0.025 0.000 0.993 103 T HN 0.151 nan 8.240 nan 0.000 0.535 104 P HA -0.078 nan 4.420 nan 0.000 0.216 104 P C 1.042 178.326 177.300 -0.027 0.000 1.150 104 P CA 1.088 64.178 63.100 -0.018 0.000 0.837 104 P CB -0.082 31.621 31.700 0.004 0.000 0.786 105 D N -1.689 118.699 120.400 -0.019 0.000 2.344 105 D HA 0.052 4.692 4.640 0.000 0.000 0.242 105 D C 1.186 177.469 176.300 -0.030 0.000 1.159 105 D CA 0.567 54.556 54.000 -0.018 0.000 0.859 105 D CB -0.617 40.179 40.800 -0.006 0.000 0.925 105 D HN 0.234 nan 8.370 nan 0.000 0.510 106 G N 1.157 109.920 108.800 -0.060 0.000 2.253 106 G HA2 -0.336 3.624 3.960 0.000 0.000 0.251 106 G HA3 -0.336 3.624 3.960 0.000 0.000 0.251 106 G C 0.623 175.457 174.900 -0.110 0.000 0.998 106 G CA 0.064 45.121 45.100 -0.072 0.000 0.621 106 G HN 0.443 nan 8.290 nan 0.000 0.524 107 R N -0.139 120.308 120.500 -0.089 0.000 2.747 107 R HA 0.567 4.908 4.340 0.000 0.000 0.278 107 R C -0.228 175.929 176.300 -0.239 0.000 1.153 107 R CA -0.010 56.060 56.100 -0.050 0.000 1.206 107 R CB 0.167 30.469 30.300 0.004 0.000 1.161 107 R HN 0.518 nan 8.270 nan 0.000 0.589 108 H N -0.673 118.433 119.070 0.060 0.000 2.600 108 H HA 0.418 4.974 4.556 0.000 0.000 0.357 108 H C -0.682 174.701 175.328 0.092 0.000 1.106 108 H CA -0.484 55.616 56.048 0.086 0.000 1.193 108 H CB 1.506 31.302 29.762 0.056 0.000 1.594 108 H HN 0.267 nan 8.280 nan 0.000 0.526 109 I N 1.776 122.471 120.570 0.208 0.000 2.404 109 I HA 0.129 4.300 4.170 0.000 0.000 0.293 109 I C -0.440 175.761 176.117 0.140 0.000 0.992 109 I CA -0.647 60.729 61.300 0.127 0.000 1.149 109 I CB 1.584 39.609 38.000 0.043 0.000 1.315 109 I HN 0.569 nan 8.210 nan 0.000 0.446 110 D N 6.064 126.522 120.400 0.097 0.000 2.456 110 D HA 0.157 4.798 4.640 0.000 0.000 0.219 110 D C 0.802 177.145 176.300 0.072 0.000 1.126 110 D CA -0.104 53.959 54.000 0.105 0.000 0.890 110 D CB 1.024 41.879 40.800 0.092 0.000 1.025 110 D HN 0.484 nan 8.370 nan 0.000 0.511 111 Q N 2.586 122.420 119.800 0.058 0.000 2.167 111 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 111 Q C 1.586 177.573 176.000 -0.022 0.000 0.970 111 Q CA 0.746 56.527 55.803 -0.037 0.000 0.855 111 Q CB 0.551 29.223 28.738 -0.110 0.000 0.911 111 Q HN 0.603 nan 8.270 nan 0.000 0.438 112 I N 0.259 120.881 120.570 0.087 0.000 2.353 112 I HA -0.151 4.019 4.170 0.000 0.000 0.248 112 I C 1.969 178.172 176.117 0.143 0.000 1.119 112 I CA 1.277 62.654 61.300 0.128 0.000 1.417 112 I CB -1.054 37.151 38.000 0.342 0.000 1.078 112 I HN 0.164 nan 8.210 nan 0.000 0.421 113 T N 0.588 115.261 114.554 0.199 0.000 2.857 113 T HA -0.102 4.249 4.350 0.000 0.000 0.266 113 T C 1.926 176.655 174.700 0.048 0.000 1.048 113 T CA 1.651 63.845 62.100 0.156 0.000 1.139 113 T CB -0.213 68.760 68.868 0.175 0.000 0.874 113 T HN 0.316 nan 8.240 nan 0.000 0.455 114 T N 2.015 116.580 114.554 0.019 0.000 2.622 114 T HA -0.102 4.249 4.350 0.000 0.000 0.266 114 T C 2.174 176.842 174.700 -0.053 0.000 1.047 114 T CA 1.116 63.202 62.100 -0.024 0.000 1.159 114 T CB -0.678 68.160 68.868 -0.050 0.000 0.863 114 T HN 0.124 nan 8.240 nan 0.000 0.422 115 V N 1.537 121.405 119.914 -0.076 0.000 2.332 115 V HA -0.153 3.968 4.120 0.000 0.000 0.248 115 V C 2.512 178.517 176.094 -0.148 0.000 1.055 115 V CA 1.511 63.736 62.300 -0.124 0.000 1.038 115 V CB -0.724 31.010 31.823 -0.148 0.000 0.651 115 V HN 0.430 nan 8.190 nan 0.000 0.450 116 L N -0.025 121.129 121.223 -0.115 0.000 2.012 116 L HA -0.191 4.149 4.340 0.000 0.000 0.210 116 L C 2.440 179.261 176.870 -0.082 0.000 1.073 116 L CA 1.664 56.435 54.840 -0.114 0.000 0.748 116 L CB -0.746 41.264 42.059 -0.081 0.000 0.891 116 L HN 0.380 nan 8.230 nan 0.000 0.431 117 N N -0.323 118.347 118.700 -0.051 0.000 2.244 117 N HA -0.160 4.580 4.740 0.000 0.000 0.183 117 N C 1.875 177.356 175.510 -0.050 0.000 1.016 117 N CA 1.002 54.029 53.050 -0.038 0.000 0.866 117 N CB -0.083 38.392 38.487 -0.019 0.000 0.980 117 N HN 0.483 nan 8.380 nan 0.000 0.430 118 Q N 0.423 120.186 119.800 -0.063 0.000 2.079 118 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 118 Q C 2.172 178.126 176.000 -0.077 0.000 0.974 118 Q CA 0.778 56.542 55.803 -0.064 0.000 0.840 118 Q CB -0.078 28.620 28.738 -0.067 0.000 0.898 118 Q HN 0.337 nan 8.270 nan 0.000 0.430 119 L N 0.659 121.817 121.223 -0.108 0.000 2.131 119 L HA -0.198 4.142 4.340 0.000 0.000 0.210 119 L C 2.155 178.974 176.870 -0.084 0.000 1.092 119 L CA 0.853 55.624 54.840 -0.115 0.000 0.759 119 L CB -0.275 41.681 42.059 -0.171 0.000 0.903 119 L HN 0.147 nan 8.230 nan 0.000 0.435 120 K N -0.487 119.870 120.400 -0.071 0.000 2.098 120 K HA 0.031 4.351 4.320 0.000 0.000 0.203 120 K C 1.576 178.149 176.600 -0.044 0.000 1.051 120 K CA 0.911 57.166 56.287 -0.053 0.000 0.957 120 K CB -0.473 32.001 32.500 -0.043 0.000 0.738 120 K HN 0.356 nan 8.250 nan 0.000 0.447 121 N N 0.644 119.318 118.700 -0.042 0.000 2.405 121 N HA -0.076 4.664 4.740 0.000 0.000 0.175 121 N C -0.331 175.158 175.510 -0.035 0.000 1.051 121 N CA 0.650 53.679 53.050 -0.034 0.000 0.899 121 N CB 0.414 38.884 38.487 -0.028 0.000 1.000 121 N HN 0.110 nan 8.380 nan 0.000 0.451 122 D N -0.255 120.119 120.400 -0.042 0.000 2.968 122 D HA 0.147 4.788 4.640 0.000 0.000 0.301 122 D C -2.042 174.228 176.300 -0.049 0.000 1.226 122 D CA -1.354 52.621 54.000 -0.041 0.000 0.746 122 D CB 0.883 41.662 40.800 -0.035 0.000 1.278 122 D HN -0.003 nan 8.370 nan 0.000 0.544 123 P HA 0.042 nan 4.420 nan 0.000 0.236 123 P C 0.363 177.609 177.300 -0.090 0.000 1.177 123 P CA 0.435 63.491 63.100 -0.074 0.000 0.773 123 P CB 0.582 32.235 31.700 -0.079 0.000 0.878 124 D N -0.369 119.984 120.400 -0.078 0.000 2.349 124 D HA 0.001 4.641 4.640 0.000 0.000 0.224 124 D C 0.757 177.030 176.300 -0.046 0.000 1.029 124 D CA 0.403 54.352 54.000 -0.085 0.000 0.879 124 D CB -0.139 40.623 40.800 -0.064 0.000 0.906 124 D HN 0.098 nan 8.370 nan 0.000 0.528 125 S N 0.336 116.018 115.700 -0.030 0.000 2.558 125 S HA 0.021 4.491 4.470 0.000 0.000 0.288 125 S C 1.091 175.706 174.600 0.026 0.000 1.318 125 S CA -0.104 58.091 58.200 -0.007 0.000 1.056 125 S CB 0.606 63.798 63.200 -0.015 0.000 0.853 125 S HN 0.106 nan 8.310 nan 0.000 0.505 126 R N 2.742 123.263 120.500 0.034 0.000 2.515 126 R HA 0.234 4.575 4.340 0.000 0.000 0.294 126 R C 0.470 176.794 176.300 0.040 0.000 1.021 126 R CA 0.058 56.196 56.100 0.063 0.000 1.081 126 R CB 0.240 30.573 30.300 0.056 0.000 1.263 126 R HN 0.496 nan 8.270 nan 0.000 0.557 127 R N 0.521 121.032 120.500 0.018 0.000 2.642 127 R HA 0.286 4.627 4.340 0.000 0.000 0.435 127 R C -0.354 175.927 176.300 -0.031 0.000 1.046 127 R CA -0.144 55.948 56.100 -0.012 0.000 1.103 127 R CB 0.795 31.080 30.300 -0.025 0.000 1.425 127 R HN 0.064 nan 8.270 nan 0.000 0.586 128 I N 2.393 122.968 120.570 0.007 0.000 2.224 128 I HA 0.269 4.439 4.170 0.000 0.000 0.293 128 I C -0.150 175.964 176.117 -0.004 0.000 1.155 128 I CA 0.126 61.437 61.300 0.017 0.000 1.297 128 I CB 0.106 38.157 38.000 0.085 0.000 1.487 128 I HN 0.018 nan 8.210 nan 0.000 0.564 129 I N 4.916 125.388 120.570 -0.162 0.000 2.646 129 I HA 0.518 4.689 4.170 0.000 0.000 0.299 129 I C -0.515 175.293 176.117 -0.515 0.000 1.036 129 I CA -1.013 60.055 61.300 -0.387 0.000 1.074 129 I CB 2.730 40.466 38.000 -0.441 0.000 1.258 129 I HN 0.011 nan 8.210 nan 0.000 0.430 130 V N 3.359 122.760 119.914 -0.855 0.000 2.588 130 V HA 0.442 4.562 4.120 0.000 0.000 0.304 130 V C -0.391 175.233 176.094 -0.784 0.000 1.042 130 V CA -0.498 61.268 62.300 -0.890 0.000 0.877 130 V CB 1.855 32.817 31.823 -1.434 0.000 0.996 130 V HN 0.760 nan 8.190 nan 0.000 0.425 131 S N 2.550 118.034 115.700 -0.360 0.000 2.500 131 S HA 0.759 5.229 4.470 0.000 0.000 0.301 131 S C 0.578 175.418 174.600 0.400 0.000 1.092 131 S CA 0.283 58.500 58.200 0.028 0.000 1.030 131 S CB 1.955 65.212 63.200 0.094 0.000 1.031 131 S HN 1.002 nan 8.310 nan 0.000 0.483 132 A N 4.053 127.216 122.820 0.572 0.000 2.229 132 A HA 0.256 4.576 4.320 0.000 0.000 0.211 132 A C 0.738 178.582 177.584 0.434 0.000 1.193 132 A CA -0.392 51.964 52.037 0.531 0.000 0.879 132 A CB -0.089 19.211 19.000 0.499 0.000 0.911 132 A HN 0.872 nan 8.150 nan 0.000 0.492 133 W N 2.877 124.390 121.300 0.355 0.000 1.539 133 W HA 0.097 4.757 4.660 -0.000 0.000 0.502 133 W C -0.254 176.420 176.519 0.259 0.000 0.689 133 W CA -0.239 57.250 57.345 0.241 0.000 2.088 133 W CB -0.125 29.469 29.460 0.224 0.000 1.686 133 W HN 0.234 nan 8.180 nan 0.000 0.211 134 N N 2.678 121.265 118.700 -0.188 0.000 2.482 134 N HA -0.003 4.737 4.740 0.000 0.000 0.242 134 N C 0.902 176.118 175.510 -0.490 0.000 1.100 134 N CA 0.114 52.837 53.050 -0.545 0.000 0.946 134 N CB 0.995 38.854 38.487 -1.047 0.000 1.227 134 N HN 0.076 nan 8.380 nan 0.000 0.508 135 V N 3.042 122.773 119.914 -0.306 0.000 2.469 135 V HA -0.184 3.937 4.120 0.000 0.000 0.251 135 V C 2.183 178.133 176.094 -0.240 0.000 1.064 135 V CA 2.236 64.369 62.300 -0.279 0.000 1.066 135 V CB -0.700 31.102 31.823 -0.034 0.000 0.667 135 V HN 0.726 nan 8.190 nan 0.000 0.461 136 G N -1.168 107.494 108.800 -0.230 0.000 2.744 136 G HA2 -0.074 3.886 3.960 0.000 0.000 0.211 136 G HA3 -0.074 3.886 3.960 0.000 0.000 0.211 136 G C 1.143 175.900 174.900 -0.237 0.000 1.143 136 G CA 0.301 45.281 45.100 -0.200 0.000 0.788 136 G HN 0.588 nan 8.290 nan 0.000 0.534 137 E N -0.570 119.442 120.200 -0.313 0.000 2.676 137 E HA 0.216 4.567 4.350 0.000 0.000 0.222 137 E C 1.769 178.202 176.600 -0.278 0.000 0.968 137 E CA -0.264 55.968 56.400 -0.281 0.000 1.090 137 E CB 0.440 29.948 29.700 -0.321 0.000 1.066 137 E HN 0.299 nan 8.360 nan 0.000 0.496 138 L N 1.995 123.023 121.223 -0.325 0.000 2.131 138 L HA -0.205 4.135 4.340 0.000 0.000 0.210 138 L C 2.295 179.042 176.870 -0.204 0.000 1.092 138 L CA 1.500 56.137 54.840 -0.338 0.000 0.759 138 L CB -0.451 41.345 42.059 -0.438 0.000 0.903 138 L HN 0.227 nan 8.230 nan 0.000 0.435 139 D N 0.291 120.596 120.400 -0.158 0.000 2.264 139 D HA -0.205 4.435 4.640 0.000 0.000 0.208 139 D C 1.438 177.692 176.300 -0.077 0.000 0.966 139 D CA 0.986 54.928 54.000 -0.095 0.000 0.864 139 D CB -0.126 40.627 40.800 -0.078 0.000 0.933 139 D HN 0.351 nan 8.370 nan 0.000 0.499 140 K N -0.450 119.890 120.400 -0.099 0.000 2.404 140 K HA 0.222 4.542 4.320 0.000 0.000 0.194 140 K C 0.589 177.148 176.600 -0.069 0.000 1.023 140 K CA -0.063 56.179 56.287 -0.075 0.000 1.094 140 K CB 0.364 32.810 32.500 -0.089 0.000 0.841 140 K HN 0.164 nan 8.250 nan 0.000 0.523 141 M N 0.422 119.972 119.600 -0.084 0.000 2.209 141 M HA 0.232 4.713 4.480 0.000 0.000 0.355 141 M C 1.139 177.445 176.300 0.010 0.000 1.171 141 M CA -0.365 54.893 55.300 -0.070 0.000 1.069 141 M CB 1.592 34.111 32.600 -0.135 0.000 1.622 141 M HN 0.062 nan 8.290 nan 0.000 0.459 142 A N 3.539 126.401 122.820 0.070 0.000 2.054 142 A HA -0.067 4.253 4.320 0.000 0.000 0.223 142 A C 0.518 178.228 177.584 0.211 0.000 1.169 142 A CA 1.695 53.840 52.037 0.181 0.000 0.655 142 A CB -0.122 19.053 19.000 0.292 0.000 0.812 142 A HN 0.662 nan 8.150 nan 0.000 0.462 143 L N -3.351 117.955 121.223 0.137 0.000 2.611 143 L HA 0.614 4.954 4.340 0.000 0.000 0.260 143 L C -0.329 176.569 176.870 0.046 0.000 0.924 143 L CA -0.031 54.873 54.840 0.108 0.000 0.901 143 L CB 0.972 43.076 42.059 0.074 0.000 1.369 143 L HN 0.294 nan 8.230 nan 0.000 0.415 144 A N 5.109 127.957 122.820 0.046 0.000 2.477 144 A HA 0.643 4.963 4.320 0.000 0.000 0.246 144 A C -2.335 175.323 177.584 0.124 0.000 1.078 144 A CA -0.877 51.166 52.037 0.010 0.000 0.770 144 A CB -0.715 18.344 19.000 0.098 0.000 1.011 144 A HN 0.602 nan 8.150 nan 0.000 0.494 145 P HA 0.104 nan 4.420 nan 0.000 0.263 145 P C 0.324 177.867 177.300 0.406 0.000 1.195 145 P CA -0.200 62.970 63.100 0.117 0.000 0.762 145 P CB 0.494 32.195 31.700 0.002 0.000 0.799 146 C N 1.856 121.401 119.300 0.408 0.000 2.505 146 C HA -0.039 4.421 4.460 0.000 0.000 0.279 146 C C 1.122 176.376 174.990 0.439 0.000 1.316 146 C CA 0.567 59.823 59.018 0.396 0.000 1.720 146 C CB -1.603 26.375 27.740 0.396 0.000 2.050 146 C HN 0.688 nan 8.230 nan 0.000 0.493 147 H N -1.325 118.073 119.070 0.546 0.000 2.741 147 H HA 0.632 5.189 4.556 0.000 0.000 0.261 147 H C 0.583 176.280 175.328 0.615 0.000 1.365 147 H CA 0.163 56.475 56.048 0.441 0.000 1.266 147 H CB 0.351 30.321 29.762 0.347 0.000 1.485 147 H HN 0.139 nan 8.280 nan 0.000 0.529 148 A N 3.065 126.219 122.820 0.557 0.000 2.016 148 A HA 0.114 4.434 4.320 0.000 0.000 0.217 148 A C 0.048 178.057 177.584 0.707 0.000 1.162 148 A CA 0.631 53.026 52.037 0.596 0.000 0.662 148 A CB -0.062 19.169 19.000 0.385 0.000 0.812 148 A HN 0.616 nan 8.150 nan 0.000 0.450 149 F N -0.830 119.381 119.950 0.434 0.000 2.654 149 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 149 F C -1.713 174.306 175.800 0.365 0.000 1.116 149 F CA -1.779 56.404 58.000 0.306 0.000 1.017 149 F CB 1.230 40.313 39.000 0.140 0.000 1.285 149 F HN 0.177 nan 8.300 nan 0.000 0.448 150 F N 2.429 122.188 119.950 -0.319 0.000 2.645 150 F HA 0.695 5.223 4.527 0.001 0.000 0.310 150 F C -1.688 173.877 175.800 -0.392 0.000 1.102 150 F CA -0.963 56.874 58.000 -0.271 0.000 0.952 150 F CB 1.781 40.663 39.000 -0.198 0.000 1.326 150 F HN 0.579 nan 8.300 nan 0.000 0.456 151 Q N 1.716 121.437 119.800 -0.132 0.000 2.305 151 Q HA 0.564 4.904 4.340 0.000 0.000 0.271 151 Q C -2.150 173.791 176.000 -0.099 0.000 1.046 151 Q CA -0.578 55.144 55.803 -0.135 0.000 0.798 151 Q CB 2.093 30.797 28.738 -0.056 0.000 1.286 151 Q HN 0.695 nan 8.270 nan 0.000 0.435 152 F N 2.208 122.214 119.950 0.094 0.000 2.408 152 F HA 0.559 5.086 4.527 0.000 0.000 0.325 152 F C -0.495 175.418 175.800 0.188 0.000 1.082 152 F CA -0.371 57.717 58.000 0.146 0.000 1.032 152 F CB 1.143 40.205 39.000 0.103 0.000 1.259 152 F HN 0.521 nan 8.300 nan 0.000 0.503 153 Y N 0.372 120.827 120.300 0.259 0.000 2.519 153 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 153 Y C -2.023 173.943 175.900 0.110 0.000 1.089 153 Y CA -1.084 57.095 58.100 0.131 0.000 1.025 153 Y CB 1.440 39.951 38.460 0.084 0.000 1.318 153 Y HN 0.332 nan 8.280 nan 0.000 0.452 154 V N 4.818 124.516 119.914 -0.360 0.000 2.495 154 V HA 0.958 5.078 4.120 0.000 0.000 0.298 154 V C -0.711 175.057 176.094 -0.543 0.000 1.031 154 V CA -0.150 61.974 62.300 -0.293 0.000 0.871 154 V CB 1.209 32.929 31.823 -0.171 0.000 0.988 154 V HN 0.973 nan 8.190 nan 0.000 0.432 155 A N 2.861 125.500 122.820 -0.301 0.000 2.488 155 A HA 0.676 4.996 4.320 0.000 0.000 0.295 155 A C -0.507 177.042 177.584 -0.058 0.000 1.045 155 A CA -0.555 51.358 52.037 -0.205 0.000 0.703 155 A CB 1.053 19.996 19.000 -0.095 0.000 1.271 155 A HN 0.839 nan 8.150 nan 0.000 0.400 156 D N 1.683 122.057 120.400 -0.045 0.000 2.697 156 D HA -0.193 4.447 4.640 0.000 0.000 0.235 156 D C 1.247 177.540 176.300 -0.012 0.000 1.167 156 D CA 2.687 56.677 54.000 -0.017 0.000 0.656 156 D CB -1.212 39.592 40.800 0.006 0.000 1.025 156 D HN 2.156 nan 8.370 nan 0.000 0.419 157 G N -0.396 108.388 108.800 -0.027 0.000 2.186 157 G HA2 -0.390 3.570 3.960 0.000 0.000 0.266 157 G HA3 -0.390 3.570 3.960 0.000 0.000 0.266 157 G C 0.319 175.214 174.900 -0.007 0.000 0.982 157 G CA 1.107 46.196 45.100 -0.020 0.000 0.670 157 G HN 0.531 nan 8.290 nan 0.000 0.533 158 K N -0.604 119.799 120.400 0.005 0.000 2.164 158 K HA 0.673 4.993 4.320 0.000 0.000 0.258 158 K C -0.645 175.987 176.600 0.053 0.000 0.951 158 K CA -1.061 55.246 56.287 0.034 0.000 0.844 158 K CB 2.227 34.763 32.500 0.059 0.000 1.099 158 K HN 0.086 nan 8.250 nan 0.000 0.435 159 L N 1.635 122.906 121.223 0.080 0.000 2.272 159 L HA 0.312 4.652 4.340 0.000 0.000 0.289 159 L C -0.858 176.149 176.870 0.228 0.000 1.032 159 L CA 0.296 55.223 54.840 0.145 0.000 0.810 159 L CB 1.414 43.545 42.059 0.120 0.000 1.205 159 L HN 0.519 nan 8.230 nan 0.000 0.422 160 S N 3.393 119.280 115.700 0.311 0.000 2.621 160 S HA 0.696 5.166 4.470 0.000 0.000 0.302 160 S C -1.237 173.548 174.600 0.309 0.000 1.093 160 S CA -0.592 57.785 58.200 0.294 0.000 1.017 160 S CB 1.652 65.009 63.200 0.261 0.000 1.077 160 S HN 0.802 nan 8.310 nan 0.000 0.517 161 C N 1.986 121.410 119.300 0.207 0.000 2.686 161 C HA 0.672 5.132 4.460 0.000 0.000 0.318 161 C C -1.032 173.935 174.990 -0.038 0.000 1.160 161 C CA -0.357 58.692 59.018 0.052 0.000 1.396 161 C CB 1.075 28.860 27.740 0.075 0.000 1.924 161 C HN 0.978 nan 8.230 nan 0.000 0.471 162 Q N 3.598 123.327 119.800 -0.118 0.000 2.333 162 Q HA 0.735 5.075 4.340 0.000 0.000 0.267 162 Q C -1.600 174.325 176.000 -0.125 0.000 1.012 162 Q CA -0.604 55.076 55.803 -0.205 0.000 0.824 162 Q CB 1.744 30.393 28.738 -0.149 0.000 1.290 162 Q HN 0.780 nan 8.270 nan 0.000 0.449 163 L N 4.310 125.402 121.223 -0.217 0.000 2.322 163 L HA 0.475 4.815 4.340 0.000 0.000 0.281 163 L C -1.929 174.839 176.870 -0.170 0.000 1.014 163 L CA -0.528 54.234 54.840 -0.131 0.000 0.815 163 L CB 1.388 43.333 42.059 -0.189 0.000 1.247 163 L HN 0.711 nan 8.230 nan 0.000 0.421 164 Y N 4.020 124.276 120.300 -0.074 0.000 2.335 164 Y HA 0.471 5.021 4.550 0.001 0.000 0.339 164 Y C -0.422 175.422 175.900 -0.093 0.000 0.987 164 Y CA -0.087 57.923 58.100 -0.150 0.000 1.140 164 Y CB 1.009 39.442 38.460 -0.045 0.000 1.173 164 Y HN 0.713 nan 8.280 nan 0.000 0.486 165 Q N 6.393 125.857 119.800 -0.560 0.000 2.368 165 Q HA 0.271 4.612 4.340 0.000 0.000 0.263 165 Q C 0.560 176.412 176.000 -0.248 0.000 1.009 165 Q CA -0.721 54.978 55.803 -0.174 0.000 0.818 165 Q CB 0.953 29.665 28.738 -0.043 0.000 1.239 165 Q HN 0.965 nan 8.270 nan 0.000 0.464 166 R N 1.180 121.728 120.500 0.080 0.000 2.148 166 R HA 0.124 4.464 4.340 0.000 0.000 0.223 166 R C 0.474 176.863 176.300 0.148 0.000 1.088 166 R CA 0.526 56.713 56.100 0.146 0.000 0.985 166 R CB 0.277 30.638 30.300 0.102 0.000 0.880 166 R HN 0.249 nan 8.270 nan 0.000 0.451 167 S N -0.612 115.200 115.700 0.186 0.000 2.571 167 S HA 0.509 4.979 4.470 0.000 0.000 0.284 167 S C -1.681 173.053 174.600 0.223 0.000 1.128 167 S CA -0.793 57.556 58.200 0.248 0.000 0.970 167 S CB 1.791 65.167 63.200 0.293 0.000 1.039 167 S HN 0.364 nan 8.310 nan 0.000 0.485 168 C N 4.293 123.650 119.300 0.094 0.000 2.551 168 C HA 0.714 5.174 4.460 0.000 0.000 0.332 168 C C -1.478 173.194 174.990 -0.530 0.000 1.139 168 C CA -0.544 58.466 59.018 -0.014 0.000 1.328 168 C CB 0.888 28.768 27.740 0.233 0.000 1.903 168 C HN 0.972 nan 8.230 nan 0.000 0.459 169 D N 4.273 124.546 120.400 -0.212 0.000 2.454 169 D HA 0.325 4.965 4.640 0.000 0.000 0.225 169 D C 0.905 177.243 176.300 0.064 0.000 1.081 169 D CA -0.372 53.586 54.000 -0.071 0.000 0.864 169 D CB 1.394 42.410 40.800 0.360 0.000 1.040 169 D HN 0.349 nan 8.370 nan 0.000 0.517 170 V N 3.815 123.741 119.914 0.020 0.000 2.332 170 V HA -0.195 3.925 4.120 0.000 0.000 0.248 170 V C 1.962 178.169 176.094 0.187 0.000 1.055 170 V CA 1.590 63.922 62.300 0.053 0.000 1.038 170 V CB -0.839 30.960 31.823 -0.040 0.000 0.651 170 V HN 0.582 nan 8.190 nan 0.000 0.450 171 F N -0.652 119.376 119.950 0.129 0.000 2.128 171 F HA -0.037 4.490 4.527 0.000 0.000 0.295 171 F C 1.934 177.784 175.800 0.084 0.000 1.100 171 F CA 1.586 59.654 58.000 0.113 0.000 1.260 171 F CB 0.045 39.071 39.000 0.043 0.000 1.009 171 F HN 0.043 nan 8.300 nan 0.000 0.476 172 L N -0.597 120.732 121.223 0.177 0.000 2.262 172 L HA 0.328 4.668 4.340 0.000 0.000 0.197 172 L C 2.452 179.340 176.870 0.030 0.000 1.073 172 L CA 1.790 56.669 54.840 0.065 0.000 0.800 172 L CB -1.223 40.941 42.059 0.176 0.000 0.987 172 L HN 0.141 nan 8.230 nan 0.000 0.470 173 G N -1.122 107.726 108.800 0.079 0.000 2.494 173 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 173 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 173 G C 1.471 176.417 174.900 0.078 0.000 1.140 173 G CA 0.616 45.750 45.100 0.057 0.000 0.801 173 G HN 0.268 nan 8.290 nan 0.000 0.536 174 L N 1.567 122.814 121.223 0.040 0.000 2.056 174 L HA 0.142 4.482 4.340 0.000 0.000 0.207 174 L C -0.118 176.656 176.870 -0.161 0.000 1.078 174 L CA 1.579 56.394 54.840 -0.042 0.000 0.749 174 L CB -0.932 41.084 42.059 -0.071 0.000 0.901 174 L HN 0.033 nan 8.230 nan 0.000 0.433 175 P HA -0.214 nan 4.420 nan 0.000 0.216 175 P C 1.580 178.742 177.300 -0.231 0.000 1.150 175 P CA 1.477 64.335 63.100 -0.403 0.000 0.843 175 P CB -0.178 31.253 31.700 -0.447 0.000 0.787 176 F N 0.474 120.295 119.950 -0.214 0.000 2.113 176 F HA -0.175 4.352 4.527 0.000 0.000 0.297 176 F C 1.945 177.665 175.800 -0.133 0.000 1.103 176 F CA 1.581 59.492 58.000 -0.148 0.000 1.248 176 F CB -0.592 38.352 39.000 -0.094 0.000 0.999 176 F HN -0.136 nan 8.300 nan 0.000 0.475 177 N N 0.745 119.559 118.700 0.190 0.000 2.106 177 N HA -0.164 4.576 4.740 0.000 0.000 0.188 177 N C 2.160 177.681 175.510 0.017 0.000 1.029 177 N CA 1.776 54.917 53.050 0.153 0.000 0.848 177 N CB -0.622 37.981 38.487 0.193 0.000 1.007 177 N HN 0.338 nan 8.380 nan 0.000 0.423 178 I N 1.417 121.908 120.570 -0.132 0.000 2.163 178 I HA -0.274 3.896 4.170 0.000 0.000 0.243 178 I C 2.376 178.150 176.117 -0.572 0.000 1.085 178 I CA 1.235 62.335 61.300 -0.332 0.000 1.347 178 I CB -0.374 37.327 38.000 -0.499 0.000 1.044 178 I HN 0.083 nan 8.210 nan 0.000 0.408 179 A N 0.013 122.538 122.820 -0.492 0.000 1.898 179 A HA -0.178 4.142 4.320 0.000 0.000 0.216 179 A C 2.488 179.851 177.584 -0.368 0.000 1.181 179 A CA 2.040 53.775 52.037 -0.503 0.000 0.620 179 A CB -0.730 18.059 19.000 -0.353 0.000 0.819 179 A HN 0.376 nan 8.150 nan 0.000 0.442 180 S N -1.405 114.100 115.700 -0.325 0.000 2.370 180 S HA -0.179 4.291 4.470 0.000 0.000 0.226 180 S C 1.795 176.153 174.600 -0.404 0.000 1.033 180 S CA 1.784 59.797 58.200 -0.311 0.000 1.011 180 S CB -0.513 62.556 63.200 -0.217 0.000 0.852 180 S HN 0.678 nan 8.310 nan 0.000 0.457 181 Y N 0.982 121.020 120.300 -0.437 0.000 2.420 181 Y HA 0.213 4.763 4.550 0.000 0.000 0.292 181 Y C 2.462 178.008 175.900 -0.589 0.000 1.119 181 Y CA 0.364 58.155 58.100 -0.516 0.000 1.229 181 Y CB -0.449 37.626 38.460 -0.641 0.000 1.026 181 Y HN 0.254 nan 8.280 nan 0.000 0.554 182 A N -0.345 122.087 122.820 -0.647 0.000 1.969 182 A HA -0.161 4.159 4.320 0.000 0.000 0.218 182 A C 2.082 179.709 177.584 0.071 0.000 1.169 182 A CA 1.437 53.220 52.037 -0.424 0.000 0.635 182 A CB -0.822 17.688 19.000 -0.816 0.000 0.810 182 A HN 0.440 nan 8.150 nan 0.000 0.445 183 L N -0.987 120.281 121.223 0.075 0.000 2.072 183 L HA -0.013 4.327 4.340 0.000 0.000 0.205 183 L C 2.178 179.074 176.870 0.044 0.000 1.079 183 L CA 1.708 56.624 54.840 0.128 0.000 0.752 183 L CB -0.475 41.542 42.059 -0.069 0.000 0.906 183 L HN 0.323 nan 8.230 nan 0.000 0.436 184 L N -1.239 119.957 121.223 -0.044 0.000 2.093 184 L HA -0.115 4.225 4.340 0.000 0.000 0.208 184 L C 2.336 179.292 176.870 0.144 0.000 1.085 184 L CA 1.604 56.451 54.840 0.011 0.000 0.755 184 L CB -0.561 41.484 42.059 -0.024 0.000 0.904 184 L HN 0.101 nan 8.230 nan 0.000 0.435 185 V N -0.422 119.618 119.914 0.210 0.000 2.392 185 V HA -0.344 3.777 4.120 0.000 0.000 0.249 185 V C 2.520 178.717 176.094 0.170 0.000 1.059 185 V CA 2.054 64.518 62.300 0.274 0.000 1.051 185 V CB -0.962 31.013 31.823 0.253 0.000 0.658 185 V HN 0.585 nan 8.190 nan 0.000 0.455 186 H N -1.085 118.063 119.070 0.129 0.000 2.428 186 H HA -0.023 4.534 4.556 0.000 0.000 0.296 186 H C 2.351 177.728 175.328 0.082 0.000 1.062 186 H CA 1.701 57.822 56.048 0.123 0.000 1.350 186 H CB 0.075 29.931 29.762 0.156 0.000 1.403 186 H HN 0.402 nan 8.280 nan 0.000 0.533 187 M N -0.542 119.135 119.600 0.128 0.000 2.156 187 M HA -0.140 4.340 4.480 0.000 0.000 0.264 187 M C 2.457 178.735 176.300 -0.036 0.000 1.067 187 M CA 1.186 56.440 55.300 -0.077 0.000 1.131 187 M CB -0.103 32.275 32.600 -0.369 0.000 1.368 187 M HN 0.110 nan 8.290 nan 0.000 0.416 188 M N 0.715 120.304 119.600 -0.018 0.000 2.099 188 M HA -0.035 4.445 4.480 0.000 0.000 0.262 188 M C 2.284 178.558 176.300 -0.044 0.000 1.067 188 M CA 1.992 57.252 55.300 -0.065 0.000 1.124 188 M CB -0.550 31.999 32.600 -0.084 0.000 1.353 188 M HN 0.236 nan 8.290 nan 0.000 0.410 189 A N -0.736 122.085 122.820 0.002 0.000 1.883 189 A HA -0.275 4.046 4.320 0.000 0.000 0.217 189 A C 2.155 179.750 177.584 0.017 0.000 1.186 189 A CA 2.125 54.162 52.037 -0.001 0.000 0.624 189 A CB -1.002 17.992 19.000 -0.010 0.000 0.822 189 A HN 0.686 nan 8.150 nan 0.000 0.444 190 Q N -1.265 118.573 119.800 0.062 0.000 2.030 190 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 190 Q C 2.337 178.375 176.000 0.065 0.000 0.986 190 Q CA 1.727 57.580 55.803 0.084 0.000 0.843 190 Q CB -0.159 28.676 28.738 0.162 0.000 0.904 190 Q HN 0.634 nan 8.270 nan 0.000 0.420 191 Q N -0.410 119.437 119.800 0.078 0.000 2.096 191 Q HA -0.159 4.182 4.340 0.000 0.000 0.204 191 Q C 1.960 177.957 176.000 -0.005 0.000 0.982 191 Q CA 1.215 57.043 55.803 0.042 0.000 0.850 191 Q CB -0.544 28.211 28.738 0.029 0.000 0.901 191 Q HN 0.448 nan 8.270 nan 0.000 0.422 192 C N 1.514 120.799 119.300 -0.025 0.000 2.578 192 C HA 0.046 4.506 4.460 0.000 0.000 0.285 192 C C -0.063 174.911 174.990 -0.026 0.000 1.297 192 C CA -0.674 58.320 59.018 -0.040 0.000 1.690 192 C CB -1.231 26.467 27.740 -0.071 0.000 1.773 192 C HN 0.450 nan 8.230 nan 0.000 0.594 193 D N 0.633 121.026 120.400 -0.011 0.000 2.697 193 D HA -0.172 4.468 4.640 0.000 0.000 0.235 193 D C -0.498 175.795 176.300 -0.011 0.000 1.167 193 D CA 0.809 54.805 54.000 -0.008 0.000 0.656 193 D CB -0.571 40.222 40.800 -0.011 0.000 1.025 193 D HN 0.357 nan 8.370 nan 0.000 0.419 194 L N 0.114 121.332 121.223 -0.009 0.000 2.333 194 L HA 0.487 4.827 4.340 0.000 0.000 0.263 194 L C 0.123 176.990 176.870 -0.005 0.000 1.014 194 L CA -0.818 54.015 54.840 -0.012 0.000 0.820 194 L CB 2.002 44.048 42.059 -0.022 0.000 1.352 194 L HN -0.015 nan 8.230 nan 0.000 0.421 195 E N 0.554 120.753 120.200 -0.002 0.000 2.318 195 E HA 0.541 4.891 4.350 0.000 0.000 0.265 195 E C -1.118 175.477 176.600 -0.008 0.000 1.069 195 E CA -0.621 55.779 56.400 -0.001 0.000 0.893 195 E CB 1.316 31.022 29.700 0.010 0.000 1.076 195 E HN 0.419 nan 8.360 nan 0.000 0.414 196 V N 1.439 121.331 119.914 -0.037 0.000 2.644 196 V HA 0.826 4.946 4.120 0.000 0.000 0.295 196 V C 0.560 176.669 176.094 0.024 0.000 1.053 196 V CA 0.167 62.433 62.300 -0.056 0.000 0.987 196 V CB 1.023 32.691 31.823 -0.258 0.000 1.006 196 V HN 0.758 nan 8.190 nan 0.000 0.472 197 G N 2.086 110.932 108.800 0.076 0.000 3.267 197 G HA2 0.394 4.354 3.960 0.000 0.000 0.200 197 G HA3 0.394 4.354 3.960 0.000 0.000 0.200 197 G C -0.774 174.205 174.900 0.132 0.000 1.603 197 G CA -0.323 44.841 45.100 0.106 0.000 0.753 197 G HN 0.681 nan 8.290 nan 0.000 0.755 198 D N -0.015 120.472 120.400 0.145 0.000 2.181 198 D HA 0.463 5.103 4.640 0.000 0.000 0.248 198 D C -1.488 174.941 176.300 0.215 0.000 1.020 198 D CA -0.195 53.894 54.000 0.148 0.000 0.891 198 D CB 2.527 43.364 40.800 0.062 0.000 1.187 198 D HN 0.053 nan 8.370 nan 0.000 0.443 199 F N 1.934 121.972 119.950 0.147 0.000 2.411 199 F HA 0.356 4.883 4.527 0.000 0.000 0.352 199 F C -0.994 174.934 175.800 0.213 0.000 1.123 199 F CA -0.768 57.333 58.000 0.168 0.000 1.044 199 F CB 0.982 40.084 39.000 0.170 0.000 1.135 199 F HN -0.024 nan 8.300 nan 0.000 0.461 200 V N 6.857 126.354 119.914 -0.694 0.000 2.384 200 V HA 0.177 4.297 4.120 0.000 0.000 0.287 200 V C -1.036 174.628 176.094 -0.718 0.000 1.020 200 V CA -0.802 61.193 62.300 -0.508 0.000 0.850 200 V CB 1.126 32.758 31.823 -0.318 0.000 0.987 200 V HN 0.838 nan 8.190 nan 0.000 0.436 201 W N 4.666 125.632 121.300 -0.556 0.000 2.391 201 W HA 0.669 5.329 4.660 0.001 0.000 0.311 201 W C -0.237 176.142 176.519 -0.234 0.000 1.087 201 W CA -0.059 57.084 57.345 -0.337 0.000 1.209 201 W CB 1.567 31.053 29.460 0.042 0.000 1.273 201 W HN 0.537 nan 8.180 nan 0.000 0.482 202 T N 4.967 118.894 114.554 -1.043 0.000 2.841 202 T HA 0.663 5.013 4.350 0.000 0.000 0.283 202 T C -0.186 173.478 174.700 -1.727 0.000 1.000 202 T CA -0.494 60.965 62.100 -1.068 0.000 0.977 202 T CB 1.422 69.928 68.868 -0.603 0.000 0.979 202 T HN 0.613 nan 8.240 nan 0.000 0.446 203 G N 0.648 108.505 108.800 -1.570 0.000 2.498 203 G HA2 0.655 4.616 3.960 0.000 0.000 0.312 203 G HA3 0.655 4.616 3.960 0.000 0.000 0.312 203 G C 0.360 174.803 174.900 -0.762 0.000 1.230 203 G CA -0.487 43.901 45.100 -1.186 0.000 0.968 203 G HN 0.827 nan 8.290 nan 0.000 0.481 204 G N -0.683 107.803 108.800 -0.523 0.000 2.992 204 G HA2 0.237 4.198 3.960 0.000 0.000 0.195 204 G HA3 0.237 4.198 3.960 0.000 0.000 0.195 204 G C -0.266 174.686 174.900 0.086 0.000 2.032 204 G CA 0.003 44.961 45.100 -0.238 0.000 0.831 204 G HN 0.556 nan 8.290 nan 0.000 0.647 205 D N 1.336 121.940 120.400 0.340 0.000 2.346 205 D HA 0.319 4.959 4.640 0.000 0.000 0.260 205 D C -0.573 175.888 176.300 0.269 0.000 1.252 205 D CA 0.345 54.565 54.000 0.367 0.000 0.895 205 D CB 0.380 41.372 40.800 0.321 0.000 1.097 205 D HN 0.001 nan 8.370 nan 0.000 0.489 206 T N 4.450 119.124 114.554 0.200 0.000 2.786 206 T HA 0.481 4.831 4.350 0.000 0.000 0.283 206 T C -0.505 174.221 174.700 0.042 0.000 0.992 206 T CA -0.707 61.439 62.100 0.077 0.000 0.954 206 T CB 0.857 69.813 68.868 0.147 0.000 0.934 206 T HN 0.513 nan 8.240 nan 0.000 0.440 207 H N 0.740 119.822 119.070 0.019 0.000 3.008 207 H HA 0.809 5.365 4.556 0.000 0.000 0.354 207 H C -1.854 173.440 175.328 -0.056 0.000 1.252 207 H CA -1.379 54.633 56.048 -0.060 0.000 1.117 207 H CB 0.850 30.518 29.762 -0.156 0.000 1.857 207 H HN 0.397 nan 8.280 nan 0.000 0.547 208 L N 2.153 123.427 121.223 0.085 0.000 2.381 208 L HA 0.408 4.748 4.340 0.000 0.000 0.274 208 L C -1.534 175.357 176.870 0.035 0.000 0.988 208 L CA -0.714 54.188 54.840 0.104 0.000 0.824 208 L CB 0.824 42.916 42.059 0.056 0.000 1.263 208 L HN 0.734 nan 8.230 nan 0.000 0.410 209 Y N 2.775 123.104 120.300 0.048 0.000 2.359 209 Y HA 0.108 4.658 4.550 0.000 0.000 0.330 209 Y C 1.918 177.715 175.900 -0.172 0.000 1.143 209 Y CA 0.597 58.617 58.100 -0.133 0.000 1.318 209 Y CB 1.237 39.465 38.460 -0.387 0.000 1.234 209 Y HN 0.759 nan 8.280 nan 0.000 0.522 210 S N 1.442 117.169 115.700 0.046 0.000 2.400 210 S HA -0.252 4.218 4.470 0.000 0.000 0.234 210 S C 1.332 175.930 174.600 -0.003 0.000 1.049 210 S CA 1.803 60.014 58.200 0.017 0.000 1.039 210 S CB -0.368 62.846 63.200 0.023 0.000 0.856 210 S HN 0.806 nan 8.310 nan 0.000 0.465 211 N N 0.437 119.106 118.700 -0.052 0.000 2.346 211 N HA -0.002 4.739 4.740 0.000 0.000 0.225 211 N C -0.029 175.514 175.510 0.055 0.000 1.144 211 N CA 0.163 53.198 53.050 -0.025 0.000 0.837 211 N CB -0.656 37.811 38.487 -0.033 0.000 1.069 211 N HN 0.573 nan 8.380 nan 0.000 0.487 212 H N -1.375 117.657 119.070 -0.063 0.000 2.785 212 H HA 0.265 4.822 4.556 0.000 0.000 0.268 212 H C 0.792 175.981 175.328 -0.233 0.000 1.153 212 H CA -0.448 55.452 56.048 -0.246 0.000 1.111 212 H CB 0.730 30.346 29.762 -0.243 0.000 1.633 212 H HN 0.019 nan 8.280 nan 0.000 0.576 213 M N 0.886 120.492 119.600 0.011 0.000 2.200 213 M HA -0.104 4.376 4.480 0.000 0.000 0.265 213 M C 1.288 177.660 176.300 0.119 0.000 1.066 213 M CA 1.461 56.780 55.300 0.032 0.000 1.127 213 M CB 0.026 32.677 32.600 0.085 0.000 1.379 213 M HN 0.208 nan 8.290 nan 0.000 0.420 214 D N -0.689 119.767 120.400 0.093 0.000 2.097 214 D HA -0.163 4.478 4.640 0.000 0.000 0.197 214 D C 1.983 178.313 176.300 0.050 0.000 0.984 214 D CA 1.214 55.281 54.000 0.111 0.000 0.826 214 D CB -0.374 40.449 40.800 0.038 0.000 0.973 214 D HN 0.359 nan 8.370 nan 0.000 0.460 215 Q N 0.162 119.899 119.800 -0.106 0.000 2.124 215 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 215 Q C 2.212 178.161 176.000 -0.084 0.000 0.977 215 Q CA 1.428 57.115 55.803 -0.194 0.000 0.850 215 Q CB -0.501 27.828 28.738 -0.682 0.000 0.901 215 Q HN 0.188 nan 8.270 nan 0.000 0.429 216 T N -0.541 113.921 114.554 -0.153 0.000 2.746 216 T HA -0.158 4.192 4.350 0.000 0.000 0.267 216 T C 1.265 175.924 174.700 -0.067 0.000 1.039 216 T CA 1.598 63.673 62.100 -0.042 0.000 1.142 216 T CB -0.340 68.434 68.868 -0.157 0.000 0.866 216 T HN 0.440 nan 8.240 nan 0.000 0.444 217 H N 0.211 119.287 119.070 0.010 0.000 2.319 217 H HA -0.022 4.534 4.556 0.000 0.000 0.299 217 H C 2.140 177.480 175.328 0.020 0.000 1.092 217 H CA 1.292 57.346 56.048 0.009 0.000 1.302 217 H CB -0.230 29.531 29.762 -0.002 0.000 1.373 217 H HN 0.091 nan 8.280 nan 0.000 0.497 218 L N 0.804 122.115 121.223 0.147 0.000 2.017 218 L HA -0.192 4.148 4.340 0.000 0.000 0.208 218 L C 2.284 179.209 176.870 0.090 0.000 1.073 218 L CA 1.763 56.665 54.840 0.103 0.000 0.745 218 L CB -0.633 41.482 42.059 0.093 0.000 0.894 218 L HN 0.279 nan 8.230 nan 0.000 0.432 219 Q N -0.988 118.882 119.800 0.117 0.000 2.167 219 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 219 Q C 2.158 178.174 176.000 0.026 0.000 0.970 219 Q CA 1.274 57.134 55.803 0.095 0.000 0.855 219 Q CB -0.099 28.754 28.738 0.192 0.000 0.911 219 Q HN 0.607 nan 8.270 nan 0.000 0.438 220 L N 0.422 121.657 121.223 0.021 0.000 2.376 220 L HA -0.079 4.262 4.340 0.000 0.000 0.219 220 L C 2.311 179.182 176.870 0.003 0.000 1.133 220 L CA 0.992 55.828 54.840 -0.007 0.000 0.816 220 L CB -0.192 41.857 42.059 -0.018 0.000 0.933 220 L HN 0.296 nan 8.230 nan 0.000 0.449 221 S N -1.086 114.624 115.700 0.017 0.000 2.496 221 S HA 0.030 4.500 4.470 0.000 0.000 0.224 221 S C 1.017 175.612 174.600 -0.008 0.000 0.996 221 S CA -0.297 57.913 58.200 0.017 0.000 0.927 221 S CB -0.017 63.206 63.200 0.038 0.000 0.774 221 S HN 0.282 nan 8.310 nan 0.000 0.524 222 R N 1.419 121.879 120.500 -0.065 0.000 2.490 222 R HA 0.462 4.802 4.340 0.000 0.000 0.278 222 R C -0.633 175.569 176.300 -0.165 0.000 1.069 222 R CA -0.409 55.586 56.100 -0.176 0.000 1.080 222 R CB 0.425 30.428 30.300 -0.494 0.000 1.030 222 R HN 0.171 nan 8.270 nan 0.000 0.491 223 E N 4.118 124.277 120.200 -0.069 0.000 2.259 223 E HA 0.137 4.487 4.350 0.000 0.000 0.281 223 E C -2.127 174.489 176.600 0.026 0.000 1.037 223 E CA -1.922 54.486 56.400 0.013 0.000 0.854 223 E CB 0.701 30.452 29.700 0.085 0.000 1.051 223 E HN 0.255 nan 8.360 nan 0.000 0.409 224 P HA -0.021 nan 4.420 nan 0.000 0.266 224 P C -0.642 176.724 177.300 0.110 0.000 1.195 224 P CA 0.244 63.385 63.100 0.068 0.000 0.768 224 P CB 0.666 32.406 31.700 0.066 0.000 0.838 225 R N 2.475 123.051 120.500 0.128 0.000 2.758 225 R HA 0.513 4.853 4.340 0.000 0.000 0.265 225 R C -2.227 174.131 176.300 0.096 0.000 1.016 225 R CA -2.206 53.958 56.100 0.108 0.000 1.040 225 R CB -0.653 29.706 30.300 0.097 0.000 1.152 225 R HN 0.342 nan 8.270 nan 0.000 0.503 226 P HA -0.090 nan 4.420 nan 0.000 0.263 226 P C -0.352 177.016 177.300 0.114 0.000 1.162 226 P CA 0.636 63.788 63.100 0.086 0.000 0.758 226 P CB 0.382 32.122 31.700 0.067 0.000 0.773 227 L N 5.730 127.023 121.223 0.116 0.000 2.371 227 L HA 0.283 4.624 4.340 0.000 0.000 0.272 227 L C -1.283 175.673 176.870 0.144 0.000 1.124 227 L CA -1.828 53.094 54.840 0.137 0.000 0.816 227 L CB 0.577 42.706 42.059 0.117 0.000 1.129 227 L HN 0.342 nan 8.230 nan 0.000 0.448 228 P HA 0.139 nan 4.420 nan 0.000 0.288 228 P C -1.020 176.339 177.300 0.097 0.000 1.291 228 P CA -0.370 62.807 63.100 0.129 0.000 0.766 228 P CB 0.928 32.692 31.700 0.106 0.000 1.242 229 K N -0.139 120.277 120.400 0.026 0.000 2.464 229 K HA 0.454 4.775 4.320 0.000 0.000 0.253 229 K C -0.792 175.728 176.600 -0.134 0.000 0.933 229 K CA -0.864 55.425 56.287 0.003 0.000 0.801 229 K CB 1.646 34.161 32.500 0.026 0.000 1.271 229 K HN 0.443 nan 8.250 nan 0.000 0.430 230 L N 4.378 125.460 121.223 -0.235 0.000 2.309 230 L HA 0.543 4.884 4.340 0.000 0.000 0.282 230 L C -0.764 175.984 176.870 -0.202 0.000 1.036 230 L CA -0.796 53.797 54.840 -0.411 0.000 0.806 230 L CB 0.890 42.455 42.059 -0.824 0.000 1.220 230 L HN 0.578 nan 8.230 nan 0.000 0.429 231 I N 5.032 125.502 120.570 -0.167 0.000 2.406 231 I HA 0.310 4.480 4.170 0.000 0.000 0.290 231 I C -0.764 175.271 176.117 -0.136 0.000 0.999 231 I CA -0.436 60.798 61.300 -0.110 0.000 1.124 231 I CB 1.979 39.917 38.000 -0.102 0.000 1.289 231 I HN 0.397 nan 8.210 nan 0.000 0.441 232 I N 6.508 127.003 120.570 -0.124 0.000 2.355 232 I HA 0.261 4.431 4.170 0.000 0.000 0.288 232 I C 0.870 176.863 176.117 -0.207 0.000 0.999 232 I CA -0.159 61.002 61.300 -0.232 0.000 1.163 232 I CB 1.306 39.247 38.000 -0.099 0.000 1.316 232 I HN 0.445 nan 8.210 nan 0.000 0.454 233 K N 5.483 125.720 120.400 -0.272 0.000 2.459 233 K HA 0.140 4.460 4.320 0.000 0.000 0.193 233 K C -0.036 176.450 176.600 -0.191 0.000 1.030 233 K CA 0.375 56.542 56.287 -0.200 0.000 1.026 233 K CB 0.093 32.477 32.500 -0.193 0.000 0.809 233 K HN 0.609 nan 8.250 nan 0.000 0.504 234 R N -0.502 119.854 120.500 -0.239 0.000 2.604 234 R HA 0.235 4.576 4.340 0.000 0.000 0.261 234 R C -1.708 174.419 176.300 -0.288 0.000 1.080 234 R CA -1.050 54.920 56.100 -0.216 0.000 0.917 234 R CB 0.753 30.936 30.300 -0.196 0.000 1.252 234 R HN -0.219 nan 8.270 nan 0.000 0.456 235 K N 3.195 123.462 120.400 -0.222 0.000 2.267 235 K HA 0.345 4.665 4.320 0.000 0.000 0.282 235 K C -2.109 174.326 176.600 -0.275 0.000 1.078 235 K CA -1.650 54.492 56.287 -0.242 0.000 0.903 235 K CB 0.853 33.282 32.500 -0.118 0.000 1.111 235 K HN 0.427 nan 8.250 nan 0.000 0.475 236 P HA 0.012 nan 4.420 nan 0.000 0.273 236 P C -0.495 176.720 177.300 -0.142 0.000 1.250 236 P CA -0.257 62.669 63.100 -0.290 0.000 0.793 236 P CB 0.582 32.034 31.700 -0.413 0.000 1.011 237 E N -0.911 119.247 120.200 -0.069 0.000 2.489 237 E HA 0.123 4.473 4.350 0.000 0.000 0.193 237 E C -0.112 176.491 176.600 0.005 0.000 1.057 237 E CA -0.202 56.183 56.400 -0.025 0.000 0.866 237 E CB -0.102 29.594 29.700 -0.007 0.000 0.916 237 E HN 0.337 nan 8.360 nan 0.000 0.500 238 S N -0.778 114.932 115.700 0.016 0.000 2.565 238 S HA 0.270 4.741 4.470 0.000 0.000 0.269 238 S C 0.297 174.932 174.600 0.057 0.000 1.153 238 S CA -0.928 57.282 58.200 0.017 0.000 0.835 238 S CB 0.927 64.178 63.200 0.084 0.000 1.122 238 S HN 0.046 nan 8.310 nan 0.000 0.462 239 I N 0.287 120.795 120.570 -0.102 0.000 2.530 239 I HA 0.033 4.203 4.170 0.000 0.000 0.257 239 I C 0.796 176.895 176.117 -0.031 0.000 1.179 239 I CA 1.389 62.642 61.300 -0.077 0.000 1.440 239 I CB -0.359 37.397 38.000 -0.406 0.000 1.087 239 I HN 0.680 nan 8.210 nan 0.000 0.440 240 F N 0.001 120.089 119.950 0.229 0.000 2.811 240 F HA 0.065 4.592 4.527 0.000 0.000 0.301 240 F C 1.456 177.372 175.800 0.193 0.000 1.151 240 F CA 0.256 58.370 58.000 0.189 0.000 1.412 240 F CB -0.558 38.519 39.000 0.127 0.000 1.113 240 F HN 0.121 nan 8.300 nan 0.000 0.579 241 D N -1.954 118.641 120.400 0.324 0.000 2.440 241 D HA 0.028 4.668 4.640 0.000 0.000 0.216 241 D C 0.080 176.485 176.300 0.176 0.000 1.150 241 D CA 0.041 54.164 54.000 0.205 0.000 0.832 241 D CB 0.003 40.858 40.800 0.093 0.000 0.992 241 D HN 0.082 nan 8.370 nan 0.000 0.502 242 Y N 1.087 121.468 120.300 0.134 0.000 2.357 242 Y HA 0.292 4.842 4.550 0.000 0.000 0.340 242 Y C 1.322 177.345 175.900 0.205 0.000 1.260 242 Y CA 0.231 58.418 58.100 0.146 0.000 1.425 242 Y CB 0.836 39.439 38.460 0.239 0.000 1.326 242 Y HN -0.406 nan 8.280 nan 0.000 0.580 243 R N 0.576 121.294 120.500 0.364 0.000 2.799 243 R HA 0.173 4.514 4.340 0.000 0.000 0.270 243 R C 0.292 176.836 176.300 0.407 0.000 1.010 243 R CA -0.830 55.474 56.100 0.340 0.000 0.916 243 R CB 1.073 31.501 30.300 0.212 0.000 1.228 243 R HN 0.659 nan 8.270 nan 0.000 0.469 244 F N 2.146 122.249 119.950 0.255 0.000 2.126 244 F HA -0.162 4.365 4.527 0.000 0.000 0.299 244 F C 1.507 177.433 175.800 0.209 0.000 1.096 244 F CA 2.000 60.112 58.000 0.188 0.000 1.255 244 F CB 0.202 39.271 39.000 0.115 0.000 0.997 244 F HN 0.616 nan 8.300 nan 0.000 0.479 245 E N 0.308 120.505 120.200 -0.005 0.000 2.160 245 E HA -0.221 4.129 4.350 0.000 0.000 0.195 245 E C 1.641 178.130 176.600 -0.186 0.000 0.991 245 E CA 1.467 57.794 56.400 -0.121 0.000 0.810 245 E CB -0.576 29.127 29.700 0.004 0.000 0.742 245 E HN 0.440 nan 8.360 nan 0.000 0.466 246 D N -0.544 119.737 120.400 -0.198 0.000 2.384 246 D HA -0.083 4.557 4.640 0.000 0.000 0.222 246 D C -0.293 175.594 176.300 -0.690 0.000 0.976 246 D CA 0.796 54.521 54.000 -0.457 0.000 0.915 246 D CB -0.052 40.366 40.800 -0.638 0.000 0.896 246 D HN 0.136 nan 8.370 nan 0.000 0.523 247 F N -0.102 119.699 119.950 -0.248 0.000 2.546 247 F HA 0.491 5.018 4.527 0.000 0.000 0.320 247 F C 0.466 176.082 175.800 -0.307 0.000 1.076 247 F CA -1.077 56.761 58.000 -0.270 0.000 0.928 247 F CB 2.006 40.815 39.000 -0.319 0.000 1.189 247 F HN -0.431 nan 8.300 nan 0.000 0.465 248 E N 1.650 121.784 120.200 -0.110 0.000 2.383 248 E HA 0.643 4.993 4.350 0.000 0.000 0.275 248 E C -1.751 174.747 176.600 -0.171 0.000 0.918 248 E CA -0.524 55.791 56.400 -0.142 0.000 0.764 248 E CB 1.791 31.416 29.700 -0.125 0.000 1.252 248 E HN 0.371 nan 8.360 nan 0.000 0.449 249 I N 2.741 123.216 120.570 -0.159 0.000 2.476 249 I HA 0.321 4.491 4.170 0.000 0.000 0.281 249 I C -0.224 175.850 176.117 -0.072 0.000 1.040 249 I CA -0.583 60.607 61.300 -0.183 0.000 1.094 249 I CB 1.290 39.143 38.000 -0.245 0.000 1.219 249 I HN 0.570 nan 8.210 nan 0.000 0.450 250 E N 4.121 124.290 120.200 -0.052 0.000 2.222 250 E HA 0.539 4.889 4.350 0.000 0.000 0.272 250 E C 0.912 177.535 176.600 0.039 0.000 0.982 250 E CA 0.174 56.572 56.400 -0.004 0.000 0.842 250 E CB 1.735 31.425 29.700 -0.017 0.000 1.144 250 E HN 0.837 nan 8.360 nan 0.000 0.397 251 G N 2.836 111.671 108.800 0.058 0.000 2.176 251 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 251 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 251 G C -0.383 174.595 174.900 0.129 0.000 0.979 251 G CA 0.449 45.594 45.100 0.075 0.000 0.641 251 G HN 0.555 nan 8.290 nan 0.000 0.530 252 Y N 2.162 122.457 120.300 -0.009 0.000 2.613 252 Y HA 0.535 5.085 4.550 0.000 0.000 0.354 252 Y C -0.044 175.855 175.900 -0.002 0.000 1.063 252 Y CA -1.454 56.645 58.100 -0.001 0.000 1.384 252 Y CB 0.595 39.047 38.460 -0.013 0.000 1.199 252 Y HN 0.121 nan 8.280 nan 0.000 0.517 253 D N 8.999 129.280 120.400 -0.199 0.000 2.485 253 D HA 0.293 4.933 4.640 0.000 0.000 0.256 253 D C -2.847 173.247 176.300 -0.343 0.000 1.141 253 D CA -2.223 51.621 54.000 -0.260 0.000 0.942 253 D CB 0.757 41.482 40.800 -0.124 0.000 1.003 253 D HN 0.255 nan 8.370 nan 0.000 0.507 254 P HA 0.133 nan 4.420 nan 0.000 0.276 254 P C -0.080 177.118 177.300 -0.170 0.000 1.244 254 P CA -0.350 62.533 63.100 -0.361 0.000 0.801 254 P CB 1.026 32.398 31.700 -0.548 0.000 1.006 255 H N 0.972 119.980 119.070 -0.102 0.000 2.679 255 H HA 0.135 4.691 4.556 0.000 0.000 0.369 255 H C -1.608 173.695 175.328 -0.041 0.000 1.178 255 H CA -0.934 55.084 56.048 -0.049 0.000 1.419 255 H CB 0.022 29.778 29.762 -0.010 0.000 1.458 255 H HN 0.380 nan 8.280 nan 0.000 0.605 256 P HA -0.030 nan 4.420 nan 0.000 0.269 256 P C 0.338 177.679 177.300 0.068 0.000 1.215 256 P CA -0.260 62.868 63.100 0.047 0.000 0.780 256 P CB 0.459 32.183 31.700 0.040 0.000 0.898 257 G N 1.838 110.672 108.800 0.055 0.000 2.559 257 G HA2 0.320 4.280 3.960 0.000 0.000 0.235 257 G HA3 0.320 4.280 3.960 0.000 0.000 0.235 257 G C -0.280 174.669 174.900 0.082 0.000 1.266 257 G CA -0.457 44.680 45.100 0.061 0.000 0.847 257 G HN 0.465 nan 8.290 nan 0.000 0.583 258 I N 1.467 122.103 120.570 0.109 0.000 2.466 258 I HA 0.293 4.463 4.170 0.000 0.000 0.289 258 I C -0.378 175.841 176.117 0.171 0.000 1.026 258 I CA -1.044 60.355 61.300 0.165 0.000 1.078 258 I CB 2.179 40.355 38.000 0.294 0.000 1.249 258 I HN 0.317 nan 8.210 nan 0.000 0.429 259 K N 5.242 125.711 120.400 0.116 0.000 2.123 259 K HA 0.918 5.238 4.320 0.000 0.000 0.259 259 K C -0.841 175.802 176.600 0.071 0.000 0.960 259 K CA -0.761 55.581 56.287 0.092 0.000 0.872 259 K CB 2.478 35.009 32.500 0.053 0.000 1.079 259 K HN 0.640 nan 8.250 nan 0.000 0.440 260 A N 2.504 125.357 122.820 0.055 0.000 2.513 260 A HA 0.497 4.817 4.320 0.000 0.000 0.296 260 A C -2.717 174.883 177.584 0.028 0.000 1.052 260 A CA -1.204 50.815 52.037 -0.029 0.000 0.714 260 A CB 1.110 19.930 19.000 -0.299 0.000 1.279 260 A HN 0.607 nan 8.150 nan 0.000 0.397 261 P HA 0.387 nan 4.420 nan 0.000 0.271 261 P C -0.362 177.023 177.300 0.142 0.000 1.218 261 P CA -0.006 63.145 63.100 0.085 0.000 0.780 261 P CB 0.948 32.681 31.700 0.056 0.000 0.901 262 V N 1.661 121.617 119.914 0.069 0.000 2.509 262 V HA 0.492 4.612 4.120 0.000 0.000 0.284 262 V C 0.699 176.772 176.094 -0.036 0.000 1.047 262 V CA -0.657 61.678 62.300 0.057 0.000 0.952 262 V CB 0.958 32.824 31.823 0.072 0.000 0.988 262 V HN 0.772 nan 8.190 nan 0.000 0.469 263 A N 6.202 128.920 122.820 -0.170 0.000 2.256 263 A HA 0.748 5.068 4.320 0.000 0.000 0.317 263 A C -0.437 177.095 177.584 -0.086 0.000 1.318 263 A CA -0.317 51.553 52.037 -0.279 0.000 0.894 263 A CB 0.332 18.846 19.000 -0.810 0.000 1.165 263 A HN 0.763 nan 8.150 nan 0.000 0.525 264 I N 0.000 120.582 120.570 0.019 0.000 2.984 264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 264 I CA 0.000 61.390 61.300 0.150 0.000 1.566 264 I CB 0.000 38.030 38.000 0.051 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494