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 3bhl_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW 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 0.000 176.655 176.600 0.091 0.000 0.988 2 K CA 0.000 56.343 56.287 0.093 0.000 0.838 2 K CB 0.000 32.534 32.500 0.056 0.000 1.064 3 Q N 0.096 119.955 119.800 0.098 0.000 2.124 3 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 3 Q C 1.665 177.740 176.000 0.125 0.000 0.977 3 Q CA 2.124 57.959 55.803 0.052 0.000 0.850 3 Q CB -0.346 28.309 28.738 -0.139 0.000 0.901 3 Q HN 0.442 nan 8.270 nan 0.000 0.429 4 Y N 0.652 121.002 120.300 0.084 0.000 2.163 4 Y HA -0.129 4.420 4.550 -0.000 0.000 0.288 4 Y C 1.632 177.523 175.900 -0.015 0.000 1.136 4 Y CA 1.286 59.401 58.100 0.024 0.000 1.147 4 Y CB -0.070 38.400 38.460 0.017 0.000 0.987 4 Y HN 0.013 nan 8.280 nan 0.000 0.509 5 L N 0.049 121.303 121.223 0.052 0.000 2.083 5 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 5 L C 2.319 179.140 176.870 -0.081 0.000 1.083 5 L CA 1.725 56.543 54.840 -0.038 0.000 0.752 5 L CB -0.591 41.503 42.059 0.059 0.000 0.899 5 L HN 0.307 nan 8.230 nan 0.000 0.433 6 E N -0.000 120.177 120.200 -0.037 0.000 2.110 6 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 6 E C 2.087 178.635 176.600 -0.088 0.000 0.988 6 E CA 1.052 57.434 56.400 -0.030 0.000 0.804 6 E CB -0.115 29.594 29.700 0.015 0.000 0.745 6 E HN 0.255 nan 8.360 nan 0.000 0.458 7 L N 0.673 121.792 121.223 -0.174 0.000 2.017 7 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 7 L C 2.132 178.809 176.870 -0.323 0.000 1.073 7 L CA 1.699 56.325 54.840 -0.358 0.000 0.745 7 L CB -0.389 41.376 42.059 -0.489 0.000 0.894 7 L HN 0.137 nan 8.230 nan 0.000 0.432 8 M N -1.041 118.347 119.600 -0.353 0.000 2.082 8 M HA -0.287 4.193 4.480 -0.000 0.000 0.258 8 M C 2.348 178.564 176.300 -0.139 0.000 1.069 8 M CA 2.252 57.395 55.300 -0.262 0.000 1.102 8 M CB -0.428 32.021 32.600 -0.253 0.000 1.336 8 M HN 0.360 nan 8.290 nan 0.000 0.404 9 Q N 0.612 120.351 119.800 -0.103 0.000 2.167 9 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 9 Q C 1.798 177.775 176.000 -0.039 0.000 0.970 9 Q CA 1.597 57.374 55.803 -0.044 0.000 0.855 9 Q CB -0.149 28.576 28.738 -0.021 0.000 0.911 9 Q HN 0.359 nan 8.270 nan 0.000 0.438 10 K N -0.861 119.500 120.400 -0.065 0.000 2.057 10 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 10 K C 1.747 178.321 176.600 -0.044 0.000 1.049 10 K CA 1.366 57.627 56.287 -0.044 0.000 0.931 10 K CB 0.015 32.483 32.500 -0.053 0.000 0.714 10 K HN 0.148 nan 8.250 nan 0.000 0.440 11 V N 1.897 121.764 119.914 -0.079 0.000 2.343 11 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 11 V C 2.315 178.400 176.094 -0.015 0.000 1.051 11 V CA 1.579 63.850 62.300 -0.047 0.000 1.036 11 V CB -0.385 31.398 31.823 -0.066 0.000 0.654 11 V HN 0.316 nan 8.190 nan 0.000 0.451 12 L N -0.233 120.982 121.223 -0.014 0.000 2.046 12 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 12 L C 2.289 179.170 176.870 0.020 0.000 1.077 12 L CA 1.532 56.382 54.840 0.016 0.000 0.747 12 L CB -0.665 41.417 42.059 0.038 0.000 0.896 12 L HN 0.332 nan 8.230 nan 0.000 0.432 13 D N -0.358 120.049 120.400 0.011 0.000 2.194 13 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 13 D C 1.782 178.092 176.300 0.017 0.000 0.964 13 D CA 1.072 55.081 54.000 0.015 0.000 0.846 13 D CB 0.195 41.003 40.800 0.012 0.000 0.962 13 D HN 0.433 nan 8.370 nan 0.000 0.490 14 E N -0.209 120.002 120.200 0.017 0.000 2.541 14 E HA 0.216 4.566 4.350 -0.000 0.000 0.219 14 E C 1.065 177.682 176.600 0.029 0.000 0.922 14 E CA -0.205 56.210 56.400 0.025 0.000 1.095 14 E CB 1.097 30.816 29.700 0.032 0.000 1.112 14 E HN 0.005 nan 8.360 nan 0.000 0.516 15 G N 1.798 110.613 108.800 0.024 0.000 2.594 15 G HA2 0.237 4.197 3.960 -0.000 0.000 0.243 15 G HA3 0.237 4.197 3.960 -0.000 0.000 0.243 15 G C 0.109 175.023 174.900 0.024 0.000 1.229 15 G CA 0.010 45.127 45.100 0.028 0.000 0.843 15 G HN 0.056 nan 8.290 nan 0.000 0.578 16 T N -1.008 113.559 114.554 0.023 0.000 2.885 16 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 16 T C -0.148 174.553 174.700 0.003 0.000 1.019 16 T CA -0.769 61.339 62.100 0.013 0.000 1.010 16 T CB 1.762 70.637 68.868 0.011 0.000 1.022 16 T HN 0.522 nan 8.240 nan 0.000 0.466 17 Q N 1.756 121.556 119.800 0.000 0.000 2.289 17 Q HA 0.286 4.625 4.340 -0.000 0.000 0.273 17 Q C -0.341 175.649 176.000 -0.016 0.000 1.029 17 Q CA 0.326 56.124 55.803 -0.008 0.000 0.896 17 Q CB 0.662 29.399 28.738 -0.002 0.000 1.182 17 Q HN 0.487 nan 8.270 nan 0.000 0.385 18 K N 2.124 122.505 120.400 -0.031 0.000 2.426 18 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 18 K C -0.789 175.786 176.600 -0.042 0.000 0.941 18 K CA -0.926 55.337 56.287 -0.040 0.000 0.808 18 K CB 1.489 33.953 32.500 -0.060 0.000 1.265 18 K HN 0.487 nan 8.250 nan 0.000 0.432 19 N N 2.131 120.814 118.700 -0.029 0.000 2.467 19 N HA 0.104 4.844 4.740 -0.000 0.000 0.262 19 N C -0.834 174.658 175.510 -0.030 0.000 1.234 19 N CA 0.198 53.238 53.050 -0.017 0.000 0.952 19 N CB 0.635 39.119 38.487 -0.004 0.000 1.158 19 N HN 0.656 nan 8.380 nan 0.000 0.463 20 D N -1.686 118.711 120.400 -0.006 0.000 2.579 20 D HA 0.162 4.802 4.640 -0.000 0.000 0.257 20 D C 0.584 176.910 176.300 0.043 0.000 1.176 20 D CA -0.627 53.372 54.000 -0.002 0.000 0.914 20 D CB 1.603 42.383 40.800 -0.033 0.000 1.431 20 D HN 0.401 nan 8.370 nan 0.000 0.454 21 R N -0.277 120.257 120.500 0.056 0.000 2.140 21 R HA -0.210 4.130 4.340 -0.000 0.000 0.250 21 R C 1.779 178.135 176.300 0.095 0.000 1.150 21 R CA 2.826 58.974 56.100 0.079 0.000 0.966 21 R CB -0.741 29.618 30.300 0.100 0.000 0.869 21 R HN 0.674 nan 8.270 nan 0.000 0.445 22 T N -3.501 111.126 114.554 0.123 0.000 3.118 22 T HA 0.137 4.487 4.350 -0.000 0.000 0.260 22 T C 1.323 176.071 174.700 0.079 0.000 1.139 22 T CA 0.760 62.928 62.100 0.114 0.000 1.085 22 T CB 0.203 69.146 68.868 0.125 0.000 0.934 22 T HN 0.534 nan 8.240 nan 0.000 0.518 23 G N 0.280 109.125 108.800 0.076 0.000 2.148 23 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 23 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 23 G C 0.794 175.728 174.900 0.057 0.000 0.981 23 G CA 0.645 45.777 45.100 0.054 0.000 0.670 23 G HN 0.567 nan 8.290 nan 0.000 0.528 24 T N -0.124 114.486 114.554 0.093 0.000 2.976 24 T HA 0.452 4.802 4.350 -0.000 0.000 0.257 24 T C 1.592 176.356 174.700 0.105 0.000 1.051 24 T CA 1.618 63.780 62.100 0.103 0.000 1.141 24 T CB 0.023 68.978 68.868 0.145 0.000 0.881 24 T HN 2.184 nan 8.240 nan 0.000 0.461 25 G N 1.696 110.556 108.800 0.100 0.000 2.777 25 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 25 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 25 G C -0.205 174.690 174.900 -0.009 0.000 1.177 25 G CA -0.501 44.617 45.100 0.030 0.000 0.775 25 G HN 0.774 nan 8.290 nan 0.000 0.613 26 T N -0.599 113.894 114.554 -0.102 0.000 2.887 26 T HA 0.787 5.137 4.350 -0.000 0.000 0.292 26 T C -0.300 174.353 174.700 -0.078 0.000 1.087 26 T CA -1.018 60.980 62.100 -0.171 0.000 1.009 26 T CB 2.292 70.934 68.868 -0.377 0.000 1.203 26 T HN 1.240 nan 8.240 nan 0.000 0.518 27 L N 1.953 123.147 121.223 -0.048 0.000 2.287 27 L HA 0.677 5.017 4.340 -0.000 0.000 0.287 27 L C -0.461 176.419 176.870 0.016 0.000 1.022 27 L CA -0.507 54.328 54.840 -0.009 0.000 0.814 27 L CB 1.539 43.600 42.059 0.004 0.000 1.217 27 L HN 0.960 nan 8.230 nan 0.000 0.420 28 S N 5.492 121.209 115.700 0.028 0.000 2.538 28 S HA 0.679 5.149 4.470 -0.000 0.000 0.288 28 S C -0.637 174.011 174.600 0.081 0.000 1.108 28 S CA -0.702 57.541 58.200 0.071 0.000 0.971 28 S CB 1.407 64.635 63.200 0.047 0.000 1.041 28 S HN 0.541 nan 8.310 nan 0.000 0.483 29 I N 0.903 121.538 120.570 0.109 0.000 3.023 29 I HA 0.804 4.974 4.170 -0.000 0.000 0.312 29 I C -1.490 174.766 176.117 0.231 0.000 1.056 29 I CA -1.082 60.298 61.300 0.134 0.000 1.033 29 I CB 1.733 39.786 38.000 0.088 0.000 1.233 29 I HN 0.582 nan 8.210 nan 0.000 0.462 30 F N 2.576 122.555 119.950 0.048 0.000 2.496 30 F HA 0.744 5.270 4.527 -0.000 0.000 0.341 30 F C 0.149 175.978 175.800 0.048 0.000 1.134 30 F CA -0.275 57.752 58.000 0.046 0.000 0.968 30 F CB 1.126 40.146 39.000 0.034 0.000 1.205 30 F HN 0.963 nan 8.300 nan 0.000 0.436 31 G N 5.230 113.792 108.800 -0.395 0.000 3.409 31 G HA2 0.078 4.037 3.960 -0.000 0.000 0.686 31 G HA3 0.078 4.037 3.960 -0.000 0.000 0.686 31 G C -1.718 173.151 174.900 -0.051 0.000 1.017 31 G CA -0.452 44.437 45.100 -0.351 0.000 0.854 31 G HN 1.145 nan 8.290 nan 0.000 0.508 32 H N 1.410 120.379 119.070 -0.168 0.000 3.042 32 H HA 0.727 5.282 4.556 -0.000 0.000 0.346 32 H C -1.151 174.136 175.328 -0.069 0.000 1.294 32 H CA -0.440 55.585 56.048 -0.039 0.000 1.141 32 H CB 2.505 32.344 29.762 0.130 0.000 1.872 32 H HN 0.790 nan 8.280 nan 0.000 0.541 33 Q N 3.733 123.209 119.800 -0.541 0.000 2.320 33 Q HA 0.500 4.840 4.340 -0.000 0.000 0.272 33 Q C -1.562 174.231 176.000 -0.344 0.000 1.023 33 Q CA -0.725 54.898 55.803 -0.301 0.000 0.855 33 Q CB 2.538 31.121 28.738 -0.259 0.000 1.367 33 Q HN 0.682 nan 8.270 nan 0.000 0.406 34 M N 1.026 120.577 119.600 -0.082 0.000 2.683 34 M HA 0.681 5.160 4.480 -0.000 0.000 0.274 34 M C -1.709 174.455 176.300 -0.227 0.000 1.272 34 M CA -1.073 54.135 55.300 -0.152 0.000 0.833 34 M CB 2.675 35.237 32.600 -0.063 0.000 1.708 34 M HN 0.577 nan 8.290 nan 0.000 0.463 35 R N 0.889 121.134 120.500 -0.425 0.000 2.686 35 R HA 0.759 5.098 4.340 -0.000 0.000 0.283 35 R C -2.351 173.582 176.300 -0.612 0.000 0.978 35 R CA -0.420 55.470 56.100 -0.349 0.000 0.897 35 R CB 1.984 32.168 30.300 -0.194 0.000 1.192 35 R HN 0.755 nan 8.270 nan 0.000 0.457 36 F N 2.309 122.287 119.950 0.047 0.000 2.445 36 F HA 0.318 4.845 4.527 -0.000 0.000 0.348 36 F C 0.178 176.028 175.800 0.083 0.000 1.125 36 F CA -0.718 57.328 58.000 0.078 0.000 0.983 36 F CB 1.725 40.798 39.000 0.121 0.000 1.198 36 F HN 0.481 nan 8.300 nan 0.000 0.436 37 N N 4.202 123.002 118.700 0.166 0.000 2.405 37 N HA 0.182 4.922 4.740 -0.000 0.000 0.260 37 N C 0.868 176.475 175.510 0.162 0.000 1.152 37 N CA -0.231 52.899 53.050 0.134 0.000 0.948 37 N CB 0.694 39.229 38.487 0.081 0.000 1.111 37 N HN 0.741 nan 8.380 nan 0.000 0.485 38 L N 2.674 123.995 121.223 0.164 0.000 2.362 38 L HA -0.130 4.209 4.340 -0.000 0.000 0.219 38 L C 2.057 179.028 176.870 0.168 0.000 1.134 38 L CA 0.771 55.716 54.840 0.176 0.000 0.807 38 L CB -0.278 41.866 42.059 0.141 0.000 0.927 38 L HN 0.713 nan 8.230 nan 0.000 0.447 39 Q N -0.186 119.686 119.800 0.119 0.000 2.369 39 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 39 Q C 1.201 177.267 176.000 0.109 0.000 0.963 39 Q CA 0.760 56.628 55.803 0.108 0.000 0.894 39 Q CB 0.103 28.887 28.738 0.077 0.000 0.965 39 Q HN 0.494 nan 8.270 nan 0.000 0.475 40 D N -0.236 120.232 120.400 0.113 0.000 2.224 40 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 40 D C 0.834 177.202 176.300 0.114 0.000 0.965 40 D CA 1.118 55.180 54.000 0.102 0.000 0.852 40 D CB 0.398 41.257 40.800 0.099 0.000 0.947 40 D HN 0.301 nan 8.370 nan 0.000 0.494 41 G N -0.583 108.304 108.800 0.144 0.000 2.361 41 G HA2 0.109 4.069 3.960 -0.000 0.000 0.305 41 G HA3 0.109 4.069 3.960 -0.000 0.000 0.305 41 G C -1.752 173.259 174.900 0.184 0.000 1.367 41 G CA -1.090 44.105 45.100 0.158 0.000 0.951 41 G HN 0.018 nan 8.290 nan 0.000 0.615 42 F N 3.084 123.046 119.950 0.021 0.000 2.424 42 F HA 0.609 5.136 4.527 -0.000 0.000 0.356 42 F C -1.514 174.243 175.800 -0.072 0.000 1.110 42 F CA -2.434 55.543 58.000 -0.039 0.000 1.161 42 F CB 1.778 40.692 39.000 -0.144 0.000 1.115 42 F HN 0.172 nan 8.300 nan 0.000 0.507 43 P HA 0.089 nan 4.420 nan 0.000 0.225 43 P C -0.920 175.985 177.300 -0.658 0.000 1.813 43 P CA -0.051 62.722 63.100 -0.544 0.000 1.013 43 P CB 0.346 31.679 31.700 -0.612 0.000 1.961 44 L N 3.391 124.363 121.223 -0.417 0.000 2.265 44 L HA 0.228 4.568 4.340 -0.000 0.000 0.289 44 L C 0.022 176.801 176.870 -0.152 0.000 1.033 44 L CA -0.701 53.954 54.840 -0.307 0.000 0.814 44 L CB 1.468 43.364 42.059 -0.271 0.000 1.203 44 L HN -0.105 nan 8.230 nan 0.000 0.423 45 V N 4.552 124.332 119.914 -0.223 0.000 2.681 45 V HA -0.055 4.065 4.120 -0.000 0.000 0.306 45 V C 1.524 177.661 176.094 0.073 0.000 1.077 45 V CA 1.355 63.552 62.300 -0.172 0.000 1.224 45 V CB 0.577 32.142 31.823 -0.429 0.000 0.879 45 V HN 1.023 nan 8.190 nan 0.000 0.494 46 T N -0.818 113.792 114.554 0.092 0.000 3.001 46 T HA -0.046 4.304 4.350 -0.000 0.000 0.251 46 T C 1.408 176.181 174.700 0.122 0.000 1.040 46 T CA 0.492 62.660 62.100 0.113 0.000 0.985 46 T CB -0.039 68.887 68.868 0.097 0.000 1.011 46 T HN 0.773 nan 8.240 nan 0.000 0.509 47 T N 0.406 115.031 114.554 0.119 0.000 3.160 47 T HA 0.212 4.562 4.350 -0.000 0.000 0.257 47 T C 0.452 175.197 174.700 0.075 0.000 1.147 47 T CA -0.180 61.998 62.100 0.129 0.000 1.064 47 T CB -0.524 68.381 68.868 0.062 0.000 0.949 47 T HN 0.797 nan 8.240 nan 0.000 0.526 48 K N -0.050 120.373 120.400 0.039 0.000 2.536 48 K HA 0.474 4.794 4.320 -0.000 0.000 0.269 48 K C -1.191 175.396 176.600 -0.022 0.000 0.965 48 K CA -1.259 55.038 56.287 0.018 0.000 0.860 48 K CB 1.740 34.238 32.500 -0.003 0.000 1.423 48 K HN -0.045 nan 8.250 nan 0.000 0.438 49 R N 1.666 122.133 120.500 -0.055 0.000 2.370 49 R HA 0.210 4.550 4.340 -0.000 0.000 0.309 49 R C -1.092 175.116 176.300 -0.154 0.000 1.059 49 R CA -0.258 55.785 56.100 -0.096 0.000 0.981 49 R CB 0.181 30.396 30.300 -0.142 0.000 0.972 49 R HN 0.657 nan 8.270 nan 0.000 0.437 50 C N 4.005 123.278 119.300 -0.044 0.000 2.366 50 C HA 0.387 4.847 4.460 -0.000 0.000 0.345 50 C C -0.431 174.435 174.990 -0.206 0.000 1.209 50 C CA -0.790 58.135 59.018 -0.156 0.000 2.050 50 C CB 0.909 28.558 27.740 -0.151 0.000 2.359 50 C HN 0.741 nan 8.230 nan 0.000 0.527 51 H N 3.166 122.218 119.070 -0.029 0.000 2.685 51 H HA 0.175 4.731 4.556 -0.000 0.000 0.286 51 H C 0.692 175.915 175.328 -0.175 0.000 1.102 51 H CA -0.398 55.627 56.048 -0.037 0.000 1.254 51 H CB 1.003 30.788 29.762 0.039 0.000 1.397 51 H HN 0.552 nan 8.280 nan 0.000 0.473 52 L N 3.924 125.113 121.223 -0.058 0.000 2.187 52 L HA -0.150 4.189 4.340 -0.000 0.000 0.213 52 L C 2.587 179.401 176.870 -0.094 0.000 1.100 52 L CA 1.406 56.129 54.840 -0.194 0.000 0.765 52 L CB -0.467 41.441 42.059 -0.252 0.000 0.904 52 L HN 0.517 nan 8.230 nan 0.000 0.437 53 R N -0.984 119.563 120.500 0.077 0.000 2.143 53 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 53 R C 2.271 178.709 176.300 0.231 0.000 1.126 53 R CA 2.431 58.682 56.100 0.251 0.000 0.927 53 R CB -0.566 29.834 30.300 0.168 0.000 0.860 53 R HN 0.381 nan 8.270 nan 0.000 0.433 54 S N 0.013 115.795 115.700 0.137 0.000 2.382 54 S HA -0.070 4.399 4.470 -0.000 0.000 0.228 54 S C 1.886 176.544 174.600 0.097 0.000 1.027 54 S CA 1.368 59.672 58.200 0.172 0.000 0.991 54 S CB -0.189 63.188 63.200 0.296 0.000 0.823 54 S HN 0.309 nan 8.310 nan 0.000 0.469 55 I N 1.117 121.592 120.570 -0.159 0.000 2.179 55 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 55 I C 1.991 178.017 176.117 -0.153 0.000 1.088 55 I CA 1.221 62.364 61.300 -0.261 0.000 1.357 55 I CB -0.363 37.337 38.000 -0.499 0.000 1.051 55 I HN 0.246 nan 8.210 nan 0.000 0.409 56 I N -0.211 120.258 120.570 -0.169 0.000 2.202 56 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 56 I C 2.630 178.719 176.117 -0.046 0.000 1.091 56 I CA 1.281 62.434 61.300 -0.245 0.000 1.368 56 I CB -0.656 37.105 38.000 -0.398 0.000 1.058 56 I HN 0.292 nan 8.210 nan 0.000 0.410 57 H N 0.375 119.546 119.070 0.167 0.000 2.387 57 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 57 H C 2.099 177.544 175.328 0.195 0.000 1.090 57 H CA 1.516 57.710 56.048 0.242 0.000 1.332 57 H CB -0.133 29.692 29.762 0.105 0.000 1.386 57 H HN 0.446 nan 8.280 nan 0.000 0.516 58 E N 0.489 120.781 120.200 0.153 0.000 2.085 58 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 58 E C 2.225 178.655 176.600 -0.284 0.000 0.994 58 E CA 0.789 57.158 56.400 -0.051 0.000 0.801 58 E CB -0.012 29.650 29.700 -0.063 0.000 0.743 58 E HN 0.172 nan 8.360 nan 0.000 0.453 59 L N 0.914 122.039 121.223 -0.165 0.000 2.056 59 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 59 L C 2.187 179.126 176.870 0.114 0.000 1.078 59 L CA 1.415 56.227 54.840 -0.047 0.000 0.749 59 L CB -0.353 41.685 42.059 -0.036 0.000 0.901 59 L HN 0.203 nan 8.230 nan 0.000 0.433 60 L N -2.093 119.213 121.223 0.139 0.000 2.083 60 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 60 L C 2.388 179.354 176.870 0.160 0.000 1.083 60 L CA 1.584 56.549 54.840 0.207 0.000 0.752 60 L CB -0.846 41.379 42.059 0.276 0.000 0.899 60 L HN 0.510 nan 8.230 nan 0.000 0.433 61 W N 0.827 122.061 121.300 -0.109 0.000 2.355 61 W HA -0.237 4.423 4.660 -0.000 0.000 0.309 61 W C 2.294 178.785 176.519 -0.047 0.000 1.206 61 W CA 1.338 58.554 57.345 -0.215 0.000 1.284 61 W CB -0.357 29.039 29.460 -0.107 0.000 1.145 61 W HN -0.024 nan 8.180 nan 0.000 0.502 62 F N 0.528 120.452 119.950 -0.044 0.000 2.095 62 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 62 F C 2.339 178.069 175.800 -0.117 0.000 1.104 62 F CA 1.492 59.266 58.000 -0.376 0.000 1.232 62 F CB -1.591 37.054 39.000 -0.591 0.000 0.987 62 F HN -0.127 nan 8.300 nan 0.000 0.475 63 L N -0.600 120.841 121.223 0.364 0.000 2.191 63 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 63 L C 2.360 179.417 176.870 0.311 0.000 1.103 63 L CA 0.806 55.944 54.840 0.496 0.000 0.769 63 L CB -0.556 41.822 42.059 0.533 0.000 0.908 63 L HN 0.127 nan 8.230 nan 0.000 0.438 64 Q N -0.071 119.801 119.800 0.120 0.000 2.369 64 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 64 Q C 1.645 177.581 176.000 -0.106 0.000 0.963 64 Q CA 0.985 56.778 55.803 -0.017 0.000 0.894 64 Q CB 0.043 28.728 28.738 -0.089 0.000 0.965 64 Q HN 0.590 nan 8.270 nan 0.000 0.475 65 G N 1.572 110.304 108.800 -0.114 0.000 2.136 65 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.242 65 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.242 65 G C -0.266 174.464 174.900 -0.283 0.000 0.989 65 G CA 0.297 45.298 45.100 -0.165 0.000 0.682 65 G HN 0.345 nan 8.290 nan 0.000 0.522 66 D N 0.249 120.387 120.400 -0.437 0.000 2.255 66 D HA 0.608 5.248 4.640 -0.000 0.000 0.249 66 D C 1.514 177.291 176.300 -0.871 0.000 1.078 66 D CA 0.644 54.330 54.000 -0.522 0.000 0.896 66 D CB 1.101 41.644 40.800 -0.429 0.000 1.194 66 D HN 0.364 nan 8.370 nan 0.000 0.429 67 T N -0.155 114.127 114.554 -0.454 0.000 3.209 67 T HA 0.180 4.530 4.350 -0.000 0.000 0.295 67 T C 0.196 174.927 174.700 0.051 0.000 0.977 67 T CA -0.734 61.155 62.100 -0.353 0.000 0.922 67 T CB -0.213 68.482 68.868 -0.288 0.000 1.152 67 T HN 0.280 nan 8.240 nan 0.000 0.527 68 N N 1.728 120.562 118.700 0.224 0.000 2.314 68 N HA 0.322 5.062 4.740 -0.000 0.000 0.304 68 N C 1.063 176.789 175.510 0.359 0.000 1.073 68 N CA -0.692 52.503 53.050 0.243 0.000 0.822 68 N CB 2.063 40.625 38.487 0.125 0.000 1.280 68 N HN 0.397 nan 8.380 nan 0.000 0.489 69 I N 0.679 121.312 120.570 0.107 0.000 3.334 69 I HA 0.067 4.237 4.170 -0.000 0.000 0.282 69 I C 1.612 177.536 176.117 -0.321 0.000 1.313 69 I CA 0.375 61.565 61.300 -0.183 0.000 1.396 69 I CB -0.190 37.620 38.000 -0.317 0.000 1.054 69 I HN 0.387 nan 8.210 nan 0.000 0.495 70 A N 1.903 124.661 122.820 -0.103 0.000 1.892 70 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 70 A C 2.312 179.893 177.584 -0.005 0.000 1.188 70 A CA 2.078 54.083 52.037 -0.054 0.000 0.631 70 A CB -1.218 17.807 19.000 0.042 0.000 0.822 70 A HN 0.705 nan 8.150 nan 0.000 0.447 71 Y N 0.561 120.842 120.300 -0.030 0.000 2.224 71 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 71 Y C 1.904 177.706 175.900 -0.164 0.000 1.146 71 Y CA 1.841 59.925 58.100 -0.026 0.000 1.182 71 Y CB -0.287 38.251 38.460 0.130 0.000 0.983 71 Y HN 0.225 nan 8.280 nan 0.000 0.524 72 L N -0.836 120.188 121.223 -0.331 0.000 2.046 72 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 72 L C 2.426 179.145 176.870 -0.252 0.000 1.077 72 L CA 1.444 56.023 54.840 -0.435 0.000 0.747 72 L CB -0.834 40.952 42.059 -0.456 0.000 0.896 72 L HN 0.266 nan 8.230 nan 0.000 0.432 73 H N 0.150 119.071 119.070 -0.249 0.000 2.387 73 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 73 H C 2.133 177.321 175.328 -0.233 0.000 1.090 73 H CA 1.051 56.984 56.048 -0.192 0.000 1.332 73 H CB -0.211 29.487 29.762 -0.107 0.000 1.386 73 H HN 0.390 nan 8.280 nan 0.000 0.516 74 E N -0.008 120.109 120.200 -0.138 0.000 2.265 74 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 74 E C 0.622 177.027 176.600 -0.326 0.000 0.996 74 E CA 1.035 57.315 56.400 -0.200 0.000 0.832 74 E CB -0.041 29.552 29.700 -0.178 0.000 0.756 74 E HN 0.535 nan 8.360 nan 0.000 0.491 75 N N 0.273 118.677 118.700 -0.493 0.000 2.235 75 N HA 0.085 4.825 4.740 -0.000 0.000 0.231 75 N C -0.873 174.356 175.510 -0.468 0.000 1.177 75 N CA -0.160 52.500 53.050 -0.650 0.000 0.874 75 N CB 0.745 38.441 38.487 -1.318 0.000 1.097 75 N HN -0.040 nan 8.380 nan 0.000 0.518 76 N N -0.055 118.469 118.700 -0.294 0.000 2.735 76 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 76 N C -1.239 174.176 175.510 -0.159 0.000 1.083 76 N CA 0.540 53.469 53.050 -0.201 0.000 0.703 76 N CB -1.335 37.043 38.487 -0.181 0.000 1.005 76 N HN 0.040 nan 8.380 nan 0.000 0.550 77 V N 0.784 120.609 119.914 -0.150 0.000 2.370 77 V HA 0.395 4.515 4.120 -0.000 0.000 0.283 77 V C 1.394 177.508 176.094 0.033 0.000 1.023 77 V CA 0.124 62.386 62.300 -0.064 0.000 0.857 77 V CB 1.677 33.437 31.823 -0.104 0.000 0.985 77 V HN 0.432 nan 8.190 nan 0.000 0.443 78 T N 0.525 115.105 114.554 0.044 0.000 3.085 78 T HA 0.147 4.497 4.350 -0.000 0.000 0.264 78 T C 1.357 176.114 174.700 0.095 0.000 1.019 78 T CA 0.313 62.462 62.100 0.081 0.000 0.910 78 T CB -0.278 68.588 68.868 -0.003 0.000 1.059 78 T HN 0.602 nan 8.240 nan 0.000 0.542 79 I N -3.428 117.184 120.570 0.070 0.000 2.756 79 I HA 0.212 4.382 4.170 -0.000 0.000 0.262 79 I C 1.439 177.553 176.117 -0.004 0.000 1.225 79 I CA 0.652 61.943 61.300 -0.016 0.000 1.472 79 I CB -0.451 37.469 38.000 -0.134 0.000 1.094 79 I HN 0.172 nan 8.210 nan 0.000 0.454 80 W N 1.391 122.806 121.300 0.192 0.000 3.132 80 W HA 0.192 4.851 4.660 -0.000 0.000 0.364 80 W C 1.439 178.156 176.519 0.330 0.000 1.129 80 W CA -0.420 57.138 57.345 0.355 0.000 1.815 80 W CB 0.209 29.780 29.460 0.185 0.000 1.099 80 W HN 0.037 nan 8.180 nan 0.000 0.605 81 D N 0.650 121.243 120.400 0.321 0.000 2.149 81 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 81 D C 1.497 177.800 176.300 0.005 0.000 0.990 81 D CA 1.445 55.555 54.000 0.183 0.000 0.839 81 D CB -0.114 40.752 40.800 0.110 0.000 0.948 81 D HN 0.172 nan 8.370 nan 0.000 0.460 82 E N -0.929 119.072 120.200 -0.332 0.000 2.409 82 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 82 E C 1.236 177.338 176.600 -0.830 0.000 1.024 82 E CA 0.502 56.408 56.400 -0.823 0.000 0.861 82 E CB -0.044 28.737 29.700 -1.532 0.000 0.788 82 E HN 0.499 nan 8.360 nan 0.000 0.521 83 W N -0.422 120.996 121.300 0.198 0.000 2.871 83 W HA 0.498 5.158 4.660 -0.000 0.000 0.340 83 W C 0.335 176.979 176.519 0.208 0.000 1.058 83 W CA -0.449 57.033 57.345 0.228 0.000 1.633 83 W CB 0.025 29.696 29.460 0.352 0.000 1.067 83 W HN -0.103 nan 8.180 nan 0.000 0.554 84 A N 2.343 125.363 122.820 0.334 0.000 2.371 84 A HA 0.277 4.597 4.320 -0.000 0.000 0.257 84 A C 0.329 177.997 177.584 0.139 0.000 1.089 84 A CA -0.088 52.088 52.037 0.232 0.000 0.794 84 A CB 0.273 19.394 19.000 0.202 0.000 1.029 84 A HN 0.159 nan 8.150 nan 0.000 0.488 85 D N 0.432 120.898 120.400 0.111 0.000 2.414 85 D HA 0.019 4.659 4.640 -0.000 0.000 0.259 85 D C 1.047 177.383 176.300 0.059 0.000 1.269 85 D CA 0.207 54.251 54.000 0.073 0.000 1.028 85 D CB 0.129 40.965 40.800 0.060 0.000 1.093 85 D HN 0.697 nan 8.370 nan 0.000 0.545 86 E N -0.636 119.590 120.200 0.044 0.000 2.333 86 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 86 E C 0.525 177.148 176.600 0.039 0.000 1.007 86 E CA 1.068 57.491 56.400 0.037 0.000 0.845 86 E CB -0.663 29.053 29.700 0.027 0.000 0.766 86 E HN 0.515 nan 8.360 nan 0.000 0.507 87 N N -0.113 118.610 118.700 0.039 0.000 2.280 87 N HA 0.174 4.914 4.740 -0.000 0.000 0.192 87 N C 0.640 176.173 175.510 0.039 0.000 1.109 87 N CA 0.246 53.317 53.050 0.035 0.000 0.855 87 N CB 1.225 39.729 38.487 0.028 0.000 0.974 87 N HN 0.330 nan 8.380 nan 0.000 0.482 88 G N 0.552 109.381 108.800 0.048 0.000 2.157 88 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 88 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 88 G C -0.685 174.256 174.900 0.068 0.000 0.979 88 G CA -0.270 44.855 45.100 0.042 0.000 0.650 88 G HN 0.272 nan 8.290 nan 0.000 0.529 89 D N -0.127 120.313 120.400 0.067 0.000 2.256 89 D HA 0.497 5.137 4.640 -0.000 0.000 0.250 89 D C 1.453 177.802 176.300 0.081 0.000 1.093 89 D CA -0.278 53.759 54.000 0.061 0.000 0.882 89 D CB 1.420 42.239 40.800 0.032 0.000 1.185 89 D HN 0.153 nan 8.370 nan 0.000 0.437 90 L N 1.285 122.545 121.223 0.061 0.000 2.616 90 L HA 0.230 4.570 4.340 -0.000 0.000 0.229 90 L C 1.343 178.202 176.870 -0.018 0.000 1.110 90 L CA 0.060 54.931 54.840 0.050 0.000 0.884 90 L CB -0.068 41.983 42.059 -0.015 0.000 1.115 90 L HN 0.634 nan 8.230 nan 0.000 0.481 91 G N 1.434 110.209 108.800 -0.043 0.000 2.741 91 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.222 91 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.222 91 G C -2.556 172.259 174.900 -0.141 0.000 1.364 91 G CA -0.470 44.582 45.100 -0.080 0.000 0.866 91 G HN 0.026 nan 8.290 nan 0.000 0.555 92 P HA 0.362 nan 4.420 nan 0.000 0.214 92 P C 0.930 178.074 177.300 -0.260 0.000 1.826 92 P CA 0.379 63.360 63.100 -0.199 0.000 0.977 92 P CB -0.120 31.470 31.700 -0.183 0.000 1.930 93 V N -0.967 118.766 119.914 -0.302 0.000 3.751 93 V HA 0.088 4.207 4.120 -0.000 0.000 0.274 93 V C 1.586 177.423 176.094 -0.428 0.000 0.960 93 V CA -0.154 61.893 62.300 -0.421 0.000 0.960 93 V CB -1.049 30.512 31.823 -0.436 0.000 1.244 93 V HN 0.075 nan 8.190 nan 0.000 0.417 94 Y N 1.444 121.455 120.300 -0.480 0.000 2.003 94 Y HA -0.226 4.324 4.550 -0.000 0.000 0.261 94 Y C 2.803 178.207 175.900 -0.826 0.000 1.211 94 Y CA 2.893 60.531 58.100 -0.770 0.000 1.098 94 Y CB -1.659 35.962 38.460 -1.398 0.000 0.925 94 Y HN 0.774 nan 8.280 nan 0.000 0.498 95 G N -0.352 108.094 108.800 -0.590 0.000 2.513 95 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 95 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 95 G C 1.785 176.566 174.900 -0.199 0.000 1.160 95 G CA 1.411 46.252 45.100 -0.432 0.000 0.767 95 G HN 0.250 nan 8.290 nan 0.000 0.571 96 K N 0.009 120.284 120.400 -0.209 0.000 2.026 96 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 96 K C 2.597 179.208 176.600 0.018 0.000 1.048 96 K CA 1.320 57.542 56.287 -0.108 0.000 0.929 96 K CB -0.273 32.138 32.500 -0.148 0.000 0.713 96 K HN 0.249 nan 8.250 nan 0.000 0.439 97 Q N -0.635 119.187 119.800 0.037 0.000 2.119 97 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 97 Q C 2.043 178.322 176.000 0.465 0.000 0.972 97 Q CA 1.063 57.003 55.803 0.229 0.000 0.847 97 Q CB -0.441 28.432 28.738 0.224 0.000 0.903 97 Q HN 0.379 nan 8.270 nan 0.000 0.433 98 W N 1.364 122.755 121.300 0.152 0.000 2.358 98 W HA -0.097 4.563 4.660 -0.000 0.000 0.303 98 W C 2.031 178.639 176.519 0.149 0.000 1.208 98 W CA 0.783 58.236 57.345 0.179 0.000 1.274 98 W CB -0.258 29.323 29.460 0.201 0.000 1.138 98 W HN 0.130 nan 8.180 nan 0.000 0.515 99 R N -1.086 119.608 120.500 0.323 0.000 2.265 99 R HA 0.338 4.678 4.340 -0.000 0.000 0.194 99 R C 0.432 176.807 176.300 0.126 0.000 0.931 99 R CA 0.869 57.064 56.100 0.158 0.000 1.032 99 R CB -0.164 30.148 30.300 0.021 0.000 0.980 99 R HN 0.011 nan 8.270 nan 0.000 0.497 100 A N 0.193 123.122 122.820 0.183 0.000 3.455 100 A HA 0.105 4.425 4.320 -0.000 0.000 0.225 100 A C -1.216 176.566 177.584 0.330 0.000 1.052 100 A CA -0.679 51.486 52.037 0.213 0.000 1.005 100 A CB -0.206 18.827 19.000 0.056 0.000 1.318 100 A HN 0.293 nan 8.150 nan 0.000 0.639 101 W N 2.871 124.248 121.300 0.130 0.000 2.469 101 W HA 0.366 5.025 4.660 -0.000 0.000 0.321 101 W C -3.140 173.376 176.519 -0.005 0.000 1.415 101 W CA -1.761 55.627 57.345 0.072 0.000 1.308 101 W CB 0.661 30.151 29.460 0.050 0.000 1.368 101 W HN 0.262 nan 8.180 nan 0.000 0.546 102 P HA 0.088 nan 4.420 nan 0.000 0.282 102 P C -0.025 177.221 177.300 -0.090 0.000 1.262 102 P CA 0.220 63.103 63.100 -0.360 0.000 0.773 102 P CB 1.004 32.501 31.700 -0.340 0.000 0.879 103 T N 0.994 115.509 114.554 -0.065 0.000 2.902 103 T HA 0.368 4.718 4.350 -0.000 0.000 0.280 103 T C -1.746 172.949 174.700 -0.008 0.000 0.992 103 T CA -1.956 60.184 62.100 0.066 0.000 1.015 103 T CB 0.386 69.287 68.868 0.055 0.000 1.044 103 T HN 0.089 nan 8.240 nan 0.000 0.520 104 P HA 0.044 nan 4.420 nan 0.000 0.220 104 P C 0.273 177.570 177.300 -0.006 0.000 1.148 104 P CA 0.867 63.971 63.100 0.007 0.000 0.803 104 P CB -0.086 31.630 31.700 0.026 0.000 0.782 105 D N -1.916 118.483 120.400 -0.003 0.000 2.328 105 D HA 0.262 4.902 4.640 -0.000 0.000 0.226 105 D C 1.348 177.643 176.300 -0.008 0.000 1.066 105 D CA 0.700 54.699 54.000 -0.002 0.000 0.861 105 D CB -0.470 40.334 40.800 0.006 0.000 0.912 105 D HN 0.115 nan 8.370 nan 0.000 0.521 106 G N 0.249 109.030 108.800 -0.032 0.000 2.176 106 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.232 106 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.232 106 G C 0.456 175.337 174.900 -0.033 0.000 0.986 106 G CA -0.511 44.569 45.100 -0.032 0.000 0.643 106 G HN 0.089 nan 8.290 nan 0.000 0.522 107 R N 0.611 121.082 120.500 -0.048 0.000 2.649 107 R HA 0.662 5.002 4.340 -0.000 0.000 0.270 107 R C 0.126 176.326 176.300 -0.166 0.000 1.105 107 R CA -0.233 55.864 56.100 -0.005 0.000 1.193 107 R CB 0.081 30.395 30.300 0.023 0.000 1.120 107 R HN 0.515 nan 8.270 nan 0.000 0.561 108 H N 0.021 119.133 119.070 0.071 0.000 2.679 108 H HA 0.441 4.997 4.556 -0.000 0.000 0.360 108 H C -0.342 175.045 175.328 0.100 0.000 1.105 108 H CA -0.620 55.488 56.048 0.100 0.000 1.196 108 H CB 2.136 31.936 29.762 0.063 0.000 1.636 108 H HN 0.247 nan 8.280 nan 0.000 0.531 109 I N 2.325 123.035 120.570 0.233 0.000 2.339 109 I HA 0.005 4.175 4.170 -0.000 0.000 0.290 109 I C 0.059 176.276 176.117 0.167 0.000 0.994 109 I CA -0.591 60.796 61.300 0.146 0.000 1.191 109 I CB 1.464 39.496 38.000 0.053 0.000 1.343 109 I HN 0.457 nan 8.210 nan 0.000 0.458 110 D N 6.259 126.732 120.400 0.121 0.000 2.422 110 D HA 0.108 4.747 4.640 -0.000 0.000 0.227 110 D C 0.823 177.188 176.300 0.109 0.000 1.190 110 D CA 0.057 54.131 54.000 0.123 0.000 0.905 110 D CB 0.939 41.796 40.800 0.095 0.000 1.034 110 D HN 0.487 nan 8.370 nan 0.000 0.507 111 Q N 2.785 122.650 119.800 0.107 0.000 2.167 111 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 111 Q C 1.646 177.657 176.000 0.018 0.000 0.970 111 Q CA 0.673 56.484 55.803 0.014 0.000 0.855 111 Q CB 0.443 29.153 28.738 -0.046 0.000 0.911 111 Q HN 0.609 nan 8.270 nan 0.000 0.438 112 I N 0.430 121.077 120.570 0.128 0.000 2.202 112 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 112 I C 2.094 178.296 176.117 0.141 0.000 1.091 112 I CA 1.455 62.850 61.300 0.159 0.000 1.368 112 I CB -1.353 36.879 38.000 0.386 0.000 1.058 112 I HN 0.173 nan 8.210 nan 0.000 0.410 113 T N 0.713 115.415 114.554 0.247 0.000 2.788 113 T HA -0.132 4.217 4.350 -0.000 0.000 0.268 113 T C 1.921 176.654 174.700 0.055 0.000 1.044 113 T CA 1.892 64.094 62.100 0.170 0.000 1.139 113 T CB -0.303 68.703 68.868 0.229 0.000 0.867 113 T HN 0.348 nan 8.240 nan 0.000 0.454 114 T N 1.833 116.410 114.554 0.037 0.000 2.684 114 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 114 T C 2.153 176.827 174.700 -0.043 0.000 1.036 114 T CA 1.049 63.143 62.100 -0.010 0.000 1.148 114 T CB -0.587 68.263 68.868 -0.030 0.000 0.863 114 T HN 0.146 nan 8.240 nan 0.000 0.436 115 V N 1.296 121.171 119.914 -0.066 0.000 2.407 115 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 115 V C 2.395 178.397 176.094 -0.153 0.000 1.055 115 V CA 1.117 63.350 62.300 -0.112 0.000 1.049 115 V CB -0.592 31.146 31.823 -0.143 0.000 0.662 115 V HN 0.296 nan 8.190 nan 0.000 0.455 116 L N 0.614 121.758 121.223 -0.133 0.000 2.046 116 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 116 L C 2.008 178.824 176.870 -0.090 0.000 1.077 116 L CA 2.096 56.855 54.840 -0.135 0.000 0.747 116 L CB -1.077 40.916 42.059 -0.110 0.000 0.896 116 L HN 0.404 nan 8.230 nan 0.000 0.432 117 N N -1.649 117.017 118.700 -0.056 0.000 2.270 117 N HA -0.168 4.572 4.740 -0.000 0.000 0.181 117 N C 1.698 177.181 175.510 -0.045 0.000 1.016 117 N CA 0.804 53.830 53.050 -0.039 0.000 0.870 117 N CB -0.036 38.440 38.487 -0.018 0.000 0.979 117 N HN 0.484 nan 8.380 nan 0.000 0.431 118 Q N 0.687 120.456 119.800 -0.052 0.000 2.084 118 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 118 Q C 2.010 177.978 176.000 -0.053 0.000 0.978 118 Q CA 1.001 56.776 55.803 -0.047 0.000 0.844 118 Q CB -0.075 28.637 28.738 -0.043 0.000 0.898 118 Q HN 0.415 nan 8.270 nan 0.000 0.426 119 L N 0.413 121.590 121.223 -0.078 0.000 2.083 119 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 119 L C 2.208 179.039 176.870 -0.064 0.000 1.083 119 L CA 1.230 56.023 54.840 -0.080 0.000 0.752 119 L CB -0.212 41.770 42.059 -0.128 0.000 0.899 119 L HN 0.128 nan 8.230 nan 0.000 0.433 120 K N -0.488 119.876 120.400 -0.060 0.000 2.103 120 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 120 K C 1.629 178.207 176.600 -0.037 0.000 1.052 120 K CA 1.023 57.283 56.287 -0.046 0.000 0.945 120 K CB 0.037 32.513 32.500 -0.041 0.000 0.722 120 K HN 0.288 nan 8.250 nan 0.000 0.443 121 N N 0.076 118.755 118.700 -0.036 0.000 2.454 121 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 121 N C -0.286 175.207 175.510 -0.029 0.000 1.049 121 N CA 0.761 53.794 53.050 -0.029 0.000 0.887 121 N CB 0.664 39.136 38.487 -0.024 0.000 1.095 121 N HN 0.039 nan 8.380 nan 0.000 0.446 122 D N -0.028 120.352 120.400 -0.033 0.000 2.978 122 D HA 0.174 4.814 4.640 -0.000 0.000 0.268 122 D C -2.137 174.140 176.300 -0.039 0.000 1.252 122 D CA -1.280 52.700 54.000 -0.033 0.000 0.771 122 D CB 0.917 41.701 40.800 -0.026 0.000 1.361 122 D HN -0.057 nan 8.370 nan 0.000 0.558 123 P HA -0.005 nan 4.420 nan 0.000 0.226 123 P C 0.441 177.690 177.300 -0.085 0.000 1.153 123 P CA 0.577 63.640 63.100 -0.062 0.000 0.777 123 P CB 0.547 32.204 31.700 -0.071 0.000 0.794 124 D N -0.562 119.791 120.400 -0.078 0.000 2.340 124 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 124 D C 0.763 177.039 176.300 -0.041 0.000 1.039 124 D CA 0.330 54.278 54.000 -0.088 0.000 0.866 124 D CB -0.227 40.530 40.800 -0.072 0.000 0.913 124 D HN 0.090 nan 8.370 nan 0.000 0.523 125 S N 0.261 115.946 115.700 -0.025 0.000 2.558 125 S HA 0.006 4.475 4.470 -0.000 0.000 0.288 125 S C 1.117 175.731 174.600 0.022 0.000 1.318 125 S CA -0.054 58.143 58.200 -0.004 0.000 1.056 125 S CB 0.633 63.829 63.200 -0.007 0.000 0.853 125 S HN 0.113 nan 8.310 nan 0.000 0.505 126 R N 2.519 123.038 120.500 0.031 0.000 2.388 126 R HA 0.217 4.557 4.340 -0.000 0.000 0.247 126 R C 0.682 177.008 176.300 0.043 0.000 0.931 126 R CA 0.072 56.206 56.100 0.057 0.000 1.082 126 R CB 0.206 30.539 30.300 0.054 0.000 1.135 126 R HN 0.544 nan 8.270 nan 0.000 0.525 127 R N 0.591 121.104 120.500 0.021 0.000 2.652 127 R HA 0.293 4.633 4.340 -0.000 0.000 0.372 127 R C -0.230 176.056 176.300 -0.023 0.000 1.104 127 R CA -0.106 55.992 56.100 -0.004 0.000 1.072 127 R CB 0.649 30.939 30.300 -0.017 0.000 1.367 127 R HN 0.056 nan 8.270 nan 0.000 0.577 128 I N 2.124 122.701 120.570 0.011 0.000 2.224 128 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 128 I C -0.276 175.847 176.117 0.010 0.000 1.155 128 I CA 0.134 61.454 61.300 0.032 0.000 1.297 128 I CB 0.046 38.110 38.000 0.108 0.000 1.487 128 I HN 0.022 nan 8.210 nan 0.000 0.564 129 I N 4.674 125.159 120.570 -0.142 0.000 2.608 129 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 129 I C -0.556 175.256 176.117 -0.509 0.000 1.049 129 I CA -0.953 60.118 61.300 -0.382 0.000 1.063 129 I CB 2.777 40.520 38.000 -0.429 0.000 1.248 129 I HN -0.008 nan 8.210 nan 0.000 0.424 130 V N 3.818 123.213 119.914 -0.865 0.000 2.487 130 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 130 V C -0.296 175.329 176.094 -0.782 0.000 1.028 130 V CA -0.505 61.248 62.300 -0.913 0.000 0.860 130 V CB 1.759 32.684 31.823 -1.497 0.000 0.991 130 V HN 0.742 nan 8.190 nan 0.000 0.427 131 S N 2.894 118.402 115.700 -0.319 0.000 2.473 131 S HA 0.693 5.163 4.470 -0.000 0.000 0.307 131 S C 0.716 175.601 174.600 0.474 0.000 1.094 131 S CA 0.180 58.449 58.200 0.115 0.000 1.070 131 S CB 1.786 65.138 63.200 0.253 0.000 1.019 131 S HN 0.988 nan 8.310 nan 0.000 0.480 132 A N 4.620 127.800 122.820 0.600 0.000 2.275 132 A HA 0.211 4.530 4.320 -0.000 0.000 0.212 132 A C 0.635 178.465 177.584 0.409 0.000 1.201 132 A CA -0.367 51.991 52.037 0.535 0.000 0.843 132 A CB -0.050 19.244 19.000 0.491 0.000 0.873 132 A HN 0.868 nan 8.150 nan 0.000 0.492 133 W N 2.122 123.655 121.300 0.388 0.000 1.664 133 W HA 0.221 4.881 4.660 -0.000 0.000 0.428 133 W C -0.347 176.335 176.519 0.272 0.000 0.726 133 W CA -0.578 56.928 57.345 0.268 0.000 1.774 133 W CB -0.476 29.144 29.460 0.266 0.000 1.801 133 W HN 0.408 nan 8.180 nan 0.000 0.243 134 N N 2.437 121.020 118.700 -0.196 0.000 2.521 134 N HA 0.077 4.817 4.740 -0.000 0.000 0.236 134 N C 1.000 176.246 175.510 -0.439 0.000 1.067 134 N CA -0.281 52.461 53.050 -0.512 0.000 0.939 134 N CB 1.010 38.877 38.487 -1.033 0.000 1.201 134 N HN 0.019 nan 8.380 nan 0.000 0.511 135 V N 3.320 123.108 119.914 -0.210 0.000 2.380 135 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 135 V C 2.297 178.278 176.094 -0.188 0.000 1.063 135 V CA 2.263 64.460 62.300 -0.170 0.000 1.055 135 V CB -0.732 31.134 31.823 0.072 0.000 0.657 135 V HN 0.850 nan 8.190 nan 0.000 0.455 136 G N -1.054 107.636 108.800 -0.182 0.000 2.534 136 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 136 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 136 G C 1.300 176.079 174.900 -0.202 0.000 1.128 136 G CA 0.460 45.463 45.100 -0.163 0.000 0.784 136 G HN 0.600 nan 8.290 nan 0.000 0.542 137 E N -0.416 119.614 120.200 -0.284 0.000 2.526 137 E HA 0.224 4.574 4.350 -0.000 0.000 0.208 137 E C 2.076 178.510 176.600 -0.276 0.000 0.997 137 E CA -0.378 55.859 56.400 -0.272 0.000 0.961 137 E CB 0.291 29.800 29.700 -0.319 0.000 1.030 137 E HN 0.336 nan 8.360 nan 0.000 0.483 138 L N 2.076 123.105 121.223 -0.323 0.000 2.081 138 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 138 L C 2.266 179.011 176.870 -0.209 0.000 1.080 138 L CA 1.568 56.202 54.840 -0.345 0.000 0.754 138 L CB -0.522 41.288 42.059 -0.416 0.000 0.893 138 L HN 0.208 nan 8.230 nan 0.000 0.433 139 D N -0.036 120.273 120.400 -0.152 0.000 2.310 139 D HA -0.184 4.456 4.640 -0.000 0.000 0.212 139 D C 1.614 177.868 176.300 -0.077 0.000 0.965 139 D CA 1.059 55.004 54.000 -0.091 0.000 0.879 139 D CB -0.168 40.593 40.800 -0.066 0.000 0.921 139 D HN 0.317 nan 8.370 nan 0.000 0.510 140 K N -0.686 119.652 120.400 -0.104 0.000 2.356 140 K HA 0.178 4.497 4.320 -0.000 0.000 0.195 140 K C 0.864 177.414 176.600 -0.083 0.000 1.037 140 K CA 0.013 56.248 56.287 -0.086 0.000 1.014 140 K CB 0.283 32.722 32.500 -0.101 0.000 0.815 140 K HN 0.215 nan 8.250 nan 0.000 0.507 141 M N 0.328 119.861 119.600 -0.112 0.000 2.235 141 M HA 0.150 4.630 4.480 -0.000 0.000 0.351 141 M C 1.229 177.512 176.300 -0.028 0.000 1.178 141 M CA -0.266 54.968 55.300 -0.109 0.000 1.143 141 M CB 1.408 33.895 32.600 -0.188 0.000 1.530 141 M HN 0.035 nan 8.290 nan 0.000 0.461 142 A N 4.052 126.889 122.820 0.028 0.000 1.930 142 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 142 A C 0.729 178.403 177.584 0.150 0.000 1.175 142 A CA 1.213 53.336 52.037 0.143 0.000 0.627 142 A CB -0.035 19.128 19.000 0.270 0.000 0.815 142 A HN 0.726 nan 8.150 nan 0.000 0.443 143 L N -2.164 119.109 121.223 0.084 0.000 2.393 143 L HA 0.631 4.971 4.340 -0.000 0.000 0.260 143 L C 0.062 176.917 176.870 -0.026 0.000 1.002 143 L CA -1.014 53.855 54.840 0.048 0.000 0.818 143 L CB 2.029 44.100 42.059 0.020 0.000 1.369 143 L HN 0.145 nan 8.230 nan 0.000 0.412 144 A N 2.071 124.890 122.820 -0.001 0.000 2.462 144 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 144 A C -2.367 175.233 177.584 0.027 0.000 1.076 144 A CA -0.993 51.012 52.037 -0.053 0.000 0.773 144 A CB -0.551 18.499 19.000 0.084 0.000 1.010 144 A HN 0.398 nan 8.150 nan 0.000 0.493 145 P HA 0.121 nan 4.420 nan 0.000 0.263 145 P C 0.274 177.788 177.300 0.357 0.000 1.195 145 P CA -0.224 62.842 63.100 -0.057 0.000 0.762 145 P CB 0.414 32.089 31.700 -0.042 0.000 0.799 146 C N 1.802 121.365 119.300 0.438 0.000 2.576 146 C HA -0.041 4.419 4.460 -0.000 0.000 0.281 146 C C 1.237 176.535 174.990 0.514 0.000 1.292 146 C CA 0.547 59.847 59.018 0.469 0.000 1.697 146 C CB -1.822 26.210 27.740 0.487 0.000 2.109 146 C HN 0.686 nan 8.230 nan 0.000 0.497 147 H N -0.312 119.118 119.070 0.599 0.000 3.008 147 H HA 0.588 5.143 4.556 -0.000 0.000 0.268 147 H C 0.498 176.236 175.328 0.682 0.000 1.323 147 H CA 0.225 56.589 56.048 0.527 0.000 1.401 147 H CB 0.363 30.430 29.762 0.508 0.000 1.556 147 H HN 0.261 nan 8.280 nan 0.000 0.502 148 A N 3.703 126.886 122.820 0.604 0.000 2.014 148 A HA 0.210 4.530 4.320 -0.000 0.000 0.210 148 A C -0.023 177.997 177.584 0.727 0.000 1.188 148 A CA 0.176 52.603 52.037 0.651 0.000 0.731 148 A CB 0.191 19.525 19.000 0.558 0.000 0.858 148 A HN 0.623 nan 8.150 nan 0.000 0.464 149 F N 0.136 120.369 119.950 0.471 0.000 2.623 149 F HA 0.506 5.033 4.527 -0.000 0.000 0.323 149 F C -1.652 174.356 175.800 0.345 0.000 1.158 149 F CA -1.559 56.635 58.000 0.323 0.000 1.030 149 F CB 1.279 40.383 39.000 0.174 0.000 1.280 149 F HN 0.197 nan 8.300 nan 0.000 0.474 150 F N 3.220 123.035 119.950 -0.225 0.000 2.626 150 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 150 F C -1.582 173.992 175.800 -0.377 0.000 1.088 150 F CA -0.926 56.940 58.000 -0.223 0.000 0.949 150 F CB 1.839 40.745 39.000 -0.156 0.000 1.322 150 F HN 0.570 nan 8.300 nan 0.000 0.461 151 Q N 1.809 121.503 119.800 -0.175 0.000 2.359 151 Q HA 0.588 4.927 4.340 -0.000 0.000 0.274 151 Q C -2.216 173.636 176.000 -0.247 0.000 1.074 151 Q CA -0.626 55.064 55.803 -0.189 0.000 0.810 151 Q CB 2.337 31.044 28.738 -0.051 0.000 1.342 151 Q HN 0.721 nan 8.270 nan 0.000 0.427 152 F N 1.860 121.871 119.950 0.101 0.000 2.483 152 F HA 0.624 5.151 4.527 -0.000 0.000 0.329 152 F C -0.658 175.258 175.800 0.194 0.000 1.064 152 F CA -0.514 57.577 58.000 0.151 0.000 0.986 152 F CB 1.406 40.469 39.000 0.105 0.000 1.218 152 F HN 0.534 nan 8.300 nan 0.000 0.484 153 Y N 0.199 120.642 120.300 0.238 0.000 2.552 153 Y HA 0.675 5.225 4.550 -0.000 0.000 0.337 153 Y C -2.015 173.954 175.900 0.116 0.000 1.094 153 Y CA -1.067 57.110 58.100 0.128 0.000 1.028 153 Y CB 1.641 40.150 38.460 0.081 0.000 1.321 153 Y HN 0.341 nan 8.280 nan 0.000 0.456 154 V N 4.312 124.021 119.914 -0.341 0.000 2.577 154 V HA 0.955 5.075 4.120 -0.000 0.000 0.303 154 V C -0.861 174.993 176.094 -0.400 0.000 1.042 154 V CA -0.206 61.962 62.300 -0.219 0.000 0.872 154 V CB 1.278 33.023 31.823 -0.130 0.000 0.998 154 V HN 0.973 nan 8.190 nan 0.000 0.423 155 A N 2.641 125.373 122.820 -0.147 0.000 2.520 155 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 155 A C -0.371 177.212 177.584 -0.002 0.000 1.051 155 A CA -0.480 51.507 52.037 -0.084 0.000 0.690 155 A CB 1.204 20.224 19.000 0.032 0.000 1.281 155 A HN 0.830 nan 8.150 nan 0.000 0.402 156 D N 1.140 121.534 120.400 -0.009 0.000 2.701 156 D HA -0.187 4.452 4.640 -0.000 0.000 0.235 156 D C 1.171 177.476 176.300 0.008 0.000 1.155 156 D CA 2.855 56.859 54.000 0.006 0.000 0.649 156 D CB -1.210 39.604 40.800 0.023 0.000 1.050 156 D HN 2.172 nan 8.370 nan 0.000 0.425 157 G N -0.610 108.187 108.800 -0.005 0.000 2.155 157 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.257 157 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.257 157 G C 0.229 175.134 174.900 0.009 0.000 0.983 157 G CA 0.894 45.992 45.100 -0.003 0.000 0.676 157 G HN 0.509 nan 8.290 nan 0.000 0.528 158 K N -0.681 119.733 120.400 0.022 0.000 2.259 158 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 158 K C -0.620 176.021 176.600 0.068 0.000 0.936 158 K CA -1.100 55.214 56.287 0.044 0.000 0.810 158 K CB 2.324 34.860 32.500 0.061 0.000 1.143 158 K HN 0.094 nan 8.250 nan 0.000 0.427 159 L N 1.641 122.912 121.223 0.080 0.000 2.264 159 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 159 L C -0.842 176.152 176.870 0.207 0.000 1.044 159 L CA 0.396 55.321 54.840 0.142 0.000 0.807 159 L CB 1.370 43.496 42.059 0.112 0.000 1.192 159 L HN 0.540 nan 8.230 nan 0.000 0.425 160 S N 3.362 119.233 115.700 0.286 0.000 2.664 160 S HA 0.725 5.195 4.470 -0.000 0.000 0.304 160 S C -1.252 173.535 174.600 0.312 0.000 1.099 160 S CA -0.600 57.768 58.200 0.280 0.000 1.003 160 S CB 1.668 65.012 63.200 0.241 0.000 1.092 160 S HN 0.836 nan 8.310 nan 0.000 0.525 161 C N 1.745 121.179 119.300 0.223 0.000 2.782 161 C HA 0.663 5.123 4.460 -0.000 0.000 0.328 161 C C -1.277 173.746 174.990 0.055 0.000 1.145 161 C CA -0.348 58.699 59.018 0.048 0.000 1.358 161 C CB 1.078 28.826 27.740 0.013 0.000 1.841 161 C HN 0.967 nan 8.230 nan 0.000 0.477 162 Q N 3.604 123.367 119.800 -0.063 0.000 2.333 162 Q HA 0.701 5.041 4.340 -0.000 0.000 0.267 162 Q C -1.600 174.359 176.000 -0.070 0.000 1.012 162 Q CA -0.637 55.089 55.803 -0.128 0.000 0.824 162 Q CB 1.769 30.433 28.738 -0.123 0.000 1.290 162 Q HN 0.796 nan 8.270 nan 0.000 0.449 163 L N 4.325 125.448 121.223 -0.167 0.000 2.307 163 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 163 L C -1.792 174.954 176.870 -0.206 0.000 1.023 163 L CA -0.434 54.320 54.840 -0.143 0.000 0.810 163 L CB 1.206 43.100 42.059 -0.275 0.000 1.231 163 L HN 0.689 nan 8.230 nan 0.000 0.423 164 Y N 4.224 124.470 120.300 -0.090 0.000 2.454 164 Y HA 0.388 4.938 4.550 -0.000 0.000 0.345 164 Y C -0.215 175.638 175.900 -0.078 0.000 0.970 164 Y CA -0.105 57.903 58.100 -0.155 0.000 1.204 164 Y CB 0.754 39.185 38.460 -0.049 0.000 1.122 164 Y HN 0.721 nan 8.280 nan 0.000 0.514 165 Q N 6.176 125.584 119.800 -0.653 0.000 2.430 165 Q HA 0.229 4.569 4.340 -0.000 0.000 0.245 165 Q C 0.844 176.625 176.000 -0.364 0.000 1.021 165 Q CA -0.672 54.985 55.803 -0.244 0.000 0.867 165 Q CB 0.668 29.390 28.738 -0.027 0.000 1.210 165 Q HN 0.930 nan 8.270 nan 0.000 0.487 166 R N 1.185 121.645 120.500 -0.067 0.000 2.189 166 R HA 0.061 4.401 4.340 -0.000 0.000 0.223 166 R C 0.233 176.610 176.300 0.127 0.000 1.092 166 R CA 0.806 56.930 56.100 0.040 0.000 0.989 166 R CB 0.281 30.681 30.300 0.167 0.000 0.876 166 R HN 0.266 nan 8.270 nan 0.000 0.457 167 S N -1.010 114.808 115.700 0.196 0.000 2.572 167 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 167 S C -1.837 172.934 174.600 0.285 0.000 1.150 167 S CA -0.807 57.570 58.200 0.295 0.000 0.944 167 S CB 1.739 65.142 63.200 0.339 0.000 1.071 167 S HN 0.341 nan 8.310 nan 0.000 0.479 168 C N 4.848 124.236 119.300 0.147 0.000 2.442 168 C HA 0.549 5.009 4.460 -0.000 0.000 0.335 168 C C -0.865 173.843 174.990 -0.471 0.000 1.134 168 C CA -0.663 58.375 59.018 0.033 0.000 1.344 168 C CB 0.393 28.291 27.740 0.263 0.000 1.956 168 C HN 0.945 nan 8.230 nan 0.000 0.438 169 D N 4.448 124.767 120.400 -0.135 0.000 2.374 169 D HA 0.128 4.768 4.640 -0.000 0.000 0.240 169 D C 1.071 177.415 176.300 0.073 0.000 1.229 169 D CA 0.184 54.200 54.000 0.026 0.000 0.895 169 D CB 1.287 42.332 40.800 0.408 0.000 1.046 169 D HN 0.460 nan 8.370 nan 0.000 0.498 170 V N 4.698 124.614 119.914 0.004 0.000 2.427 170 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 170 V C 1.965 178.156 176.094 0.162 0.000 1.051 170 V CA 1.287 63.591 62.300 0.007 0.000 1.048 170 V CB -0.710 31.048 31.823 -0.108 0.000 0.666 170 V HN 0.566 nan 8.190 nan 0.000 0.456 171 F N -0.136 119.905 119.950 0.151 0.000 2.098 171 F HA -0.092 4.435 4.527 -0.000 0.000 0.294 171 F C 2.016 177.860 175.800 0.074 0.000 1.107 171 F CA 1.791 59.865 58.000 0.124 0.000 1.234 171 F CB 0.008 39.019 39.000 0.017 0.000 1.002 171 F HN -0.022 nan 8.300 nan 0.000 0.472 172 L N -0.878 120.417 121.223 0.120 0.000 2.145 172 L HA 0.092 4.432 4.340 -0.000 0.000 0.201 172 L C 2.634 179.458 176.870 -0.077 0.000 1.075 172 L CA 1.112 55.935 54.840 -0.028 0.000 0.773 172 L CB -1.186 40.938 42.059 0.108 0.000 0.936 172 L HN 0.301 nan 8.230 nan 0.000 0.451 173 G N -0.230 108.586 108.800 0.025 0.000 2.408 173 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.213 173 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.213 173 G C 1.486 176.425 174.900 0.065 0.000 1.177 173 G CA 0.199 45.308 45.100 0.014 0.000 0.802 173 G HN 0.131 nan 8.290 nan 0.000 0.533 174 L N 1.809 123.064 121.223 0.053 0.000 2.079 174 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 174 L C -0.102 176.726 176.870 -0.070 0.000 1.081 174 L CA 1.777 56.612 54.840 -0.008 0.000 0.752 174 L CB -0.915 41.105 42.059 -0.066 0.000 0.896 174 L HN 0.095 nan 8.230 nan 0.000 0.433 175 P HA -0.156 nan 4.420 nan 0.000 0.218 175 P C 1.467 178.702 177.300 -0.110 0.000 1.148 175 P CA 1.472 64.419 63.100 -0.254 0.000 0.822 175 P CB -0.108 31.405 31.700 -0.313 0.000 0.784 176 F N -0.090 119.751 119.950 -0.181 0.000 2.128 176 F HA -0.110 4.417 4.527 -0.000 0.000 0.295 176 F C 1.990 177.724 175.800 -0.110 0.000 1.100 176 F CA 1.475 59.400 58.000 -0.126 0.000 1.260 176 F CB -1.526 37.435 39.000 -0.065 0.000 1.009 176 F HN -0.083 nan 8.300 nan 0.000 0.476 177 N N 0.321 119.109 118.700 0.147 0.000 2.120 177 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 177 N C 1.888 177.429 175.510 0.053 0.000 1.024 177 N CA 1.524 54.653 53.050 0.133 0.000 0.852 177 N CB -0.284 38.349 38.487 0.244 0.000 1.003 177 N HN 0.171 nan 8.380 nan 0.000 0.424 178 I N 0.830 121.346 120.570 -0.089 0.000 2.179 178 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 178 I C 2.410 178.250 176.117 -0.461 0.000 1.088 178 I CA 0.995 62.138 61.300 -0.261 0.000 1.357 178 I CB -0.350 37.368 38.000 -0.470 0.000 1.051 178 I HN 0.178 nan 8.210 nan 0.000 0.409 179 A N -0.475 122.097 122.820 -0.415 0.000 1.930 179 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 179 A C 2.473 179.899 177.584 -0.263 0.000 1.175 179 A CA 2.115 53.889 52.037 -0.437 0.000 0.627 179 A CB -0.742 18.064 19.000 -0.324 0.000 0.815 179 A HN 0.393 nan 8.150 nan 0.000 0.443 180 S N -1.668 113.892 115.700 -0.233 0.000 2.348 180 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 180 S C 1.906 176.302 174.600 -0.339 0.000 1.033 180 S CA 1.568 59.629 58.200 -0.231 0.000 1.010 180 S CB -0.518 62.574 63.200 -0.181 0.000 0.891 180 S HN 0.610 nan 8.310 nan 0.000 0.442 181 Y N 1.602 121.654 120.300 -0.414 0.000 2.242 181 Y HA 0.041 4.591 4.550 -0.000 0.000 0.291 181 Y C 2.660 178.244 175.900 -0.526 0.000 1.137 181 Y CA 0.881 58.634 58.100 -0.578 0.000 1.181 181 Y CB -0.647 37.211 38.460 -1.003 0.000 0.989 181 Y HN 0.374 nan 8.280 nan 0.000 0.527 182 A N -0.021 122.525 122.820 -0.456 0.000 1.902 182 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 182 A C 2.209 179.882 177.584 0.149 0.000 1.181 182 A CA 1.520 53.444 52.037 -0.188 0.000 0.623 182 A CB -1.039 17.700 19.000 -0.434 0.000 0.818 182 A HN 0.473 nan 8.150 nan 0.000 0.443 183 L N -1.188 120.098 121.223 0.105 0.000 2.046 183 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 183 L C 2.544 179.420 176.870 0.011 0.000 1.077 183 L CA 1.198 56.067 54.840 0.049 0.000 0.747 183 L CB -0.496 41.441 42.059 -0.204 0.000 0.896 183 L HN 0.462 nan 8.230 nan 0.000 0.432 184 L N -0.603 120.589 121.223 -0.051 0.000 2.042 184 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 184 L C 2.374 179.307 176.870 0.104 0.000 1.076 184 L CA 1.609 56.446 54.840 -0.005 0.000 0.749 184 L CB -0.359 41.660 42.059 -0.067 0.000 0.893 184 L HN -0.063 nan 8.230 nan 0.000 0.432 185 V N -0.663 119.346 119.914 0.158 0.000 2.295 185 V HA -0.354 3.766 4.120 -0.000 0.000 0.246 185 V C 2.416 178.578 176.094 0.113 0.000 1.049 185 V CA 2.180 64.604 62.300 0.207 0.000 1.024 185 V CB -0.929 31.015 31.823 0.202 0.000 0.648 185 V HN 0.564 nan 8.190 nan 0.000 0.447 186 H N -0.775 118.343 119.070 0.080 0.000 2.352 186 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 186 H C 2.303 177.642 175.328 0.019 0.000 1.097 186 H CA 2.247 58.334 56.048 0.064 0.000 1.311 186 H CB -0.253 29.555 29.762 0.077 0.000 1.377 186 H HN 0.318 nan 8.280 nan 0.000 0.504 187 M N -0.738 118.909 119.600 0.079 0.000 2.086 187 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 187 M C 2.154 178.451 176.300 -0.005 0.000 1.067 187 M CA 1.589 56.838 55.300 -0.086 0.000 1.116 187 M CB -0.117 32.292 32.600 -0.317 0.000 1.348 187 M HN 0.270 nan 8.290 nan 0.000 0.407 188 M N -0.335 119.254 119.600 -0.017 0.000 2.132 188 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 188 M C 2.508 178.780 176.300 -0.046 0.000 1.065 188 M CA 1.571 56.827 55.300 -0.073 0.000 1.122 188 M CB -0.642 31.847 32.600 -0.185 0.000 1.365 188 M HN 0.373 nan 8.290 nan 0.000 0.411 189 A N 0.115 122.930 122.820 -0.009 0.000 1.902 189 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 189 A C 2.133 179.725 177.584 0.014 0.000 1.181 189 A CA 1.354 53.388 52.037 -0.005 0.000 0.623 189 A CB -0.620 18.372 19.000 -0.013 0.000 0.818 189 A HN 0.468 nan 8.150 nan 0.000 0.443 190 Q N -0.611 119.219 119.800 0.050 0.000 2.061 190 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 190 Q C 2.118 178.149 176.000 0.052 0.000 0.984 190 Q CA 1.500 57.348 55.803 0.074 0.000 0.846 190 Q CB -0.383 28.442 28.738 0.145 0.000 0.902 190 Q HN 0.663 nan 8.270 nan 0.000 0.421 191 Q N -0.816 119.015 119.800 0.051 0.000 2.291 191 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 191 Q C 1.685 177.674 176.000 -0.019 0.000 0.970 191 Q CA 0.703 56.514 55.803 0.015 0.000 0.876 191 Q CB -0.008 28.731 28.738 0.001 0.000 0.935 191 Q HN 0.393 nan 8.270 nan 0.000 0.455 192 C N 0.557 119.842 119.300 -0.025 0.000 3.038 192 C HA 0.122 4.582 4.460 -0.000 0.000 0.279 192 C C 0.105 175.082 174.990 -0.022 0.000 1.276 192 C CA -0.693 58.304 59.018 -0.036 0.000 1.697 192 C CB -0.291 27.415 27.740 -0.057 0.000 2.032 192 C HN 0.449 nan 8.230 nan 0.000 0.636 193 D N 1.260 121.653 120.400 -0.010 0.000 2.708 193 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 193 D C -0.269 176.027 176.300 -0.006 0.000 1.146 193 D CA 0.870 54.867 54.000 -0.005 0.000 0.662 193 D CB -0.974 39.821 40.800 -0.009 0.000 1.059 193 D HN 0.481 nan 8.370 nan 0.000 0.428 194 L N -0.048 121.172 121.223 -0.005 0.000 2.313 194 L HA 0.364 4.703 4.340 -0.000 0.000 0.268 194 L C 1.129 177.999 176.870 0.001 0.000 1.010 194 L CA -0.963 53.875 54.840 -0.003 0.000 0.814 194 L CB 1.311 43.367 42.059 -0.006 0.000 1.304 194 L HN -0.220 nan 8.230 nan 0.000 0.441 195 E N 0.743 120.945 120.200 0.004 0.000 2.312 195 E HA 0.303 4.653 4.350 -0.000 0.000 0.259 195 E C -0.670 175.922 176.600 -0.014 0.000 1.122 195 E CA -0.505 55.896 56.400 0.001 0.000 0.922 195 E CB 1.775 31.483 29.700 0.013 0.000 1.109 195 E HN 0.328 nan 8.360 nan 0.000 0.442 196 V N -1.327 118.558 119.914 -0.048 0.000 2.509 196 V HA 0.715 4.834 4.120 -0.000 0.000 0.284 196 V C 0.577 176.675 176.094 0.008 0.000 1.047 196 V CA -0.054 62.199 62.300 -0.078 0.000 0.952 196 V CB 1.016 32.657 31.823 -0.302 0.000 0.988 196 V HN 0.664 nan 8.190 nan 0.000 0.469 197 G N 3.149 111.983 108.800 0.057 0.000 3.365 197 G HA2 0.396 4.356 3.960 -0.000 0.000 0.185 197 G HA3 0.396 4.356 3.960 -0.000 0.000 0.185 197 G C -0.631 174.341 174.900 0.121 0.000 1.565 197 G CA -0.412 44.747 45.100 0.098 0.000 0.984 197 G HN 0.730 nan 8.290 nan 0.000 0.604 198 D N -0.335 120.152 120.400 0.145 0.000 2.181 198 D HA 0.409 5.049 4.640 -0.000 0.000 0.248 198 D C -1.353 175.101 176.300 0.257 0.000 1.020 198 D CA -0.270 53.831 54.000 0.168 0.000 0.891 198 D CB 2.354 43.208 40.800 0.090 0.000 1.187 198 D HN 0.045 nan 8.370 nan 0.000 0.443 199 F N 1.927 121.974 119.950 0.161 0.000 2.385 199 F HA 0.321 4.847 4.527 -0.000 0.000 0.360 199 F C -0.837 175.102 175.800 0.232 0.000 1.122 199 F CA -0.803 57.304 58.000 0.180 0.000 1.090 199 F CB 0.789 39.899 39.000 0.183 0.000 1.150 199 F HN -0.040 nan 8.300 nan 0.000 0.472 200 V N 7.137 126.789 119.914 -0.437 0.000 2.370 200 V HA 0.128 4.248 4.120 -0.000 0.000 0.279 200 V C -0.941 174.727 176.094 -0.710 0.000 1.029 200 V CA -0.734 61.315 62.300 -0.419 0.000 0.870 200 V CB 0.967 32.641 31.823 -0.248 0.000 0.984 200 V HN 0.830 nan 8.190 nan 0.000 0.451 201 W N 4.582 125.506 121.300 -0.627 0.000 2.376 201 W HA 0.635 5.295 4.660 -0.000 0.000 0.312 201 W C -0.130 176.250 176.519 -0.230 0.000 1.060 201 W CA -0.090 56.985 57.345 -0.451 0.000 1.221 201 W CB 1.586 30.963 29.460 -0.138 0.000 1.281 201 W HN 0.528 nan 8.180 nan 0.000 0.456 202 T N 4.895 118.855 114.554 -0.990 0.000 2.824 202 T HA 0.601 4.950 4.350 -0.000 0.000 0.282 202 T C -0.093 173.661 174.700 -1.576 0.000 0.993 202 T CA -0.497 61.051 62.100 -0.920 0.000 0.967 202 T CB 1.366 69.941 68.868 -0.489 0.000 0.960 202 T HN 0.571 nan 8.240 nan 0.000 0.441 203 G N 0.975 108.998 108.800 -1.294 0.000 2.420 203 G HA2 0.613 4.573 3.960 -0.000 0.000 0.331 203 G HA3 0.613 4.573 3.960 -0.000 0.000 0.331 203 G C 0.492 175.002 174.900 -0.649 0.000 1.168 203 G CA -0.551 43.942 45.100 -1.012 0.000 0.936 203 G HN 0.809 nan 8.290 nan 0.000 0.479 204 G N -0.098 108.382 108.800 -0.534 0.000 3.199 204 G HA2 0.177 4.136 3.960 -0.000 0.000 0.184 204 G HA3 0.177 4.136 3.960 -0.000 0.000 0.184 204 G C -0.078 174.903 174.900 0.135 0.000 1.974 204 G CA -0.016 44.951 45.100 -0.222 0.000 0.885 204 G HN 0.569 nan 8.290 nan 0.000 0.575 205 D N 1.348 121.962 120.400 0.357 0.000 2.342 205 D HA 0.264 4.903 4.640 -0.000 0.000 0.260 205 D C -0.583 175.918 176.300 0.335 0.000 1.278 205 D CA 0.288 54.519 54.000 0.385 0.000 0.910 205 D CB 0.137 41.124 40.800 0.311 0.000 1.079 205 D HN -0.018 nan 8.370 nan 0.000 0.496 206 T N 5.779 120.480 114.554 0.245 0.000 2.791 206 T HA 0.314 4.664 4.350 -0.000 0.000 0.288 206 T C -0.265 174.466 174.700 0.052 0.000 0.999 206 T CA -0.748 61.415 62.100 0.105 0.000 0.952 206 T CB 0.770 69.731 68.868 0.155 0.000 0.938 206 T HN 0.437 nan 8.240 nan 0.000 0.444 207 H N 1.850 120.929 119.070 0.015 0.000 2.961 207 H HA 0.600 5.156 4.556 -0.000 0.000 0.371 207 H C -1.705 173.578 175.328 -0.076 0.000 1.190 207 H CA -1.321 54.684 56.048 -0.071 0.000 1.138 207 H CB 1.171 30.830 29.762 -0.172 0.000 1.816 207 H HN 0.347 nan 8.280 nan 0.000 0.551 208 L N 2.571 123.816 121.223 0.038 0.000 2.305 208 L HA 0.274 4.613 4.340 -0.000 0.000 0.284 208 L C -0.595 176.269 176.870 -0.010 0.000 1.013 208 L CA -0.959 53.916 54.840 0.059 0.000 0.819 208 L CB 0.887 42.971 42.059 0.041 0.000 1.227 208 L HN 0.486 nan 8.230 nan 0.000 0.417 209 Y N 1.039 121.356 120.300 0.028 0.000 2.578 209 Y HA -0.121 4.429 4.550 -0.000 0.000 0.339 209 Y C 1.838 177.664 175.900 -0.123 0.000 1.231 209 Y CA 0.656 58.665 58.100 -0.151 0.000 1.461 209 Y CB 1.012 39.168 38.460 -0.507 0.000 1.323 209 Y HN 0.742 nan 8.280 nan 0.000 0.590 210 S N 0.386 116.130 115.700 0.073 0.000 2.442 210 S HA -0.205 4.265 4.470 -0.000 0.000 0.236 210 S C 1.046 175.666 174.600 0.034 0.000 1.007 210 S CA 1.225 59.450 58.200 0.041 0.000 0.965 210 S CB -0.393 62.831 63.200 0.040 0.000 0.773 210 S HN 0.824 nan 8.310 nan 0.000 0.504 211 N N 0.520 119.231 118.700 0.019 0.000 2.276 211 N HA 0.043 4.783 4.740 -0.000 0.000 0.212 211 N C 0.281 175.864 175.510 0.122 0.000 1.127 211 N CA -0.089 52.978 53.050 0.028 0.000 0.834 211 N CB -0.954 37.540 38.487 0.011 0.000 1.014 211 N HN 0.691 nan 8.380 nan 0.000 0.491 212 H N -0.879 118.163 119.070 -0.047 0.000 2.784 212 H HA 0.310 4.866 4.556 -0.000 0.000 0.273 212 H C 1.062 176.221 175.328 -0.282 0.000 1.112 212 H CA -0.472 55.444 56.048 -0.220 0.000 1.162 212 H CB 0.691 30.373 29.762 -0.133 0.000 1.586 212 H HN 0.033 nan 8.280 nan 0.000 0.548 213 M N 0.492 120.051 119.600 -0.069 0.000 2.156 213 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 213 M C 1.264 177.405 176.300 -0.265 0.000 1.067 213 M CA 1.138 56.319 55.300 -0.200 0.000 1.131 213 M CB -0.342 32.236 32.600 -0.038 0.000 1.368 213 M HN 0.304 nan 8.290 nan 0.000 0.416 214 D N 0.417 120.784 120.400 -0.054 0.000 2.123 214 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 214 D C 2.055 178.317 176.300 -0.063 0.000 0.992 214 D CA 1.369 55.389 54.000 0.034 0.000 0.833 214 D CB -0.203 40.603 40.800 0.011 0.000 0.954 214 D HN 0.384 nan 8.370 nan 0.000 0.455 215 Q N -0.152 119.516 119.800 -0.220 0.000 2.123 215 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 215 Q C 2.247 178.126 176.000 -0.202 0.000 0.966 215 Q CA 1.212 56.827 55.803 -0.314 0.000 0.845 215 Q CB -0.335 27.911 28.738 -0.820 0.000 0.907 215 Q HN 0.164 nan 8.270 nan 0.000 0.439 216 T N 0.106 114.492 114.554 -0.279 0.000 2.708 216 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 216 T C 1.335 175.979 174.700 -0.093 0.000 1.037 216 T CA 1.363 63.390 62.100 -0.121 0.000 1.146 216 T CB -0.276 68.465 68.868 -0.212 0.000 0.865 216 T HN 0.354 nan 8.240 nan 0.000 0.435 217 H N 0.960 120.034 119.070 0.006 0.000 2.353 217 H HA 0.078 4.634 4.556 -0.000 0.000 0.300 217 H C 2.398 177.731 175.328 0.007 0.000 1.090 217 H CA 0.849 56.899 56.048 0.005 0.000 1.327 217 H CB -0.723 29.036 29.762 -0.005 0.000 1.383 217 H HN 0.285 nan 8.280 nan 0.000 0.508 218 L N 0.422 121.716 121.223 0.117 0.000 2.012 218 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 218 L C 2.826 179.727 176.870 0.052 0.000 1.073 218 L CA 1.476 56.357 54.840 0.068 0.000 0.748 218 L CB -0.375 41.713 42.059 0.048 0.000 0.891 218 L HN 0.272 nan 8.230 nan 0.000 0.431 219 Q N 0.042 119.893 119.800 0.085 0.000 2.119 219 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 219 Q C 2.336 178.366 176.000 0.049 0.000 0.972 219 Q CA 1.222 57.078 55.803 0.089 0.000 0.847 219 Q CB -0.018 28.843 28.738 0.206 0.000 0.903 219 Q HN 0.489 nan 8.270 nan 0.000 0.433 220 L N 0.651 121.912 121.223 0.063 0.000 2.265 220 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 220 L C 2.322 179.206 176.870 0.024 0.000 1.117 220 L CA 1.144 56.012 54.840 0.048 0.000 0.782 220 L CB -0.289 41.808 42.059 0.064 0.000 0.914 220 L HN 0.306 nan 8.230 nan 0.000 0.441 221 S N -0.905 114.802 115.700 0.012 0.000 2.607 221 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 221 S C 0.859 175.426 174.600 -0.055 0.000 0.969 221 S CA -0.249 57.945 58.200 -0.010 0.000 0.927 221 S CB -0.038 63.161 63.200 -0.001 0.000 0.772 221 S HN 0.317 nan 8.310 nan 0.000 0.533 222 R N 1.067 121.505 120.500 -0.103 0.000 2.604 222 R HA 0.487 4.827 4.340 -0.000 0.000 0.287 222 R C -0.749 175.476 176.300 -0.124 0.000 0.970 222 R CA -0.713 55.241 56.100 -0.243 0.000 0.946 222 R CB 0.795 30.779 30.300 -0.528 0.000 1.127 222 R HN 0.191 nan 8.270 nan 0.000 0.473 223 E N 2.941 123.108 120.200 -0.055 0.000 2.227 223 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 223 E C -2.243 174.465 176.600 0.181 0.000 1.015 223 E CA -2.137 54.310 56.400 0.078 0.000 0.823 223 E CB 1.278 31.041 29.700 0.105 0.000 1.081 223 E HN 0.250 nan 8.360 nan 0.000 0.396 224 P HA 0.001 nan 4.420 nan 0.000 0.266 224 P C 0.038 177.416 177.300 0.131 0.000 1.195 224 P CA 0.324 63.511 63.100 0.146 0.000 0.768 224 P CB 0.668 32.435 31.700 0.112 0.000 0.838 225 R N 3.241 123.803 120.500 0.104 0.000 2.608 225 R HA 0.479 4.819 4.340 -0.000 0.000 0.255 225 R C -2.170 174.160 176.300 0.051 0.000 1.086 225 R CA -1.842 54.278 56.100 0.034 0.000 1.125 225 R CB -0.710 29.552 30.300 -0.064 0.000 1.193 225 R HN 0.325 nan 8.270 nan 0.000 0.553 226 P HA 0.077 nan 4.420 nan 0.000 0.269 226 P C -0.310 177.042 177.300 0.086 0.000 1.209 226 P CA 0.011 63.145 63.100 0.057 0.000 0.776 226 P CB 0.361 32.087 31.700 0.043 0.000 0.876 227 L N 4.747 126.027 121.223 0.095 0.000 2.485 227 L HA 0.151 4.491 4.340 -0.000 0.000 0.275 227 L C -1.466 175.482 176.870 0.130 0.000 1.207 227 L CA -1.427 53.483 54.840 0.117 0.000 0.855 227 L CB -0.351 41.773 42.059 0.107 0.000 1.114 227 L HN 0.331 nan 8.230 nan 0.000 0.485 228 P HA 0.157 nan 4.420 nan 0.000 0.275 228 P C -1.280 176.087 177.300 0.112 0.000 1.266 228 P CA -0.468 62.716 63.100 0.140 0.000 0.793 228 P CB 0.760 32.542 31.700 0.136 0.000 1.074 229 K N 0.511 120.940 120.400 0.047 0.000 2.270 229 K HA 0.465 4.784 4.320 -0.000 0.000 0.255 229 K C -0.557 175.985 176.600 -0.096 0.000 0.936 229 K CA -0.999 55.301 56.287 0.022 0.000 0.809 229 K CB 1.427 33.940 32.500 0.022 0.000 1.131 229 K HN 0.364 nan 8.250 nan 0.000 0.427 230 L N 3.822 124.948 121.223 -0.162 0.000 2.275 230 L HA 0.424 4.763 4.340 -0.000 0.000 0.288 230 L C -0.914 175.825 176.870 -0.219 0.000 1.046 230 L CA -0.342 54.277 54.840 -0.368 0.000 0.805 230 L CB 0.536 42.160 42.059 -0.724 0.000 1.193 230 L HN 0.410 nan 8.230 nan 0.000 0.426 231 I N 7.019 127.476 120.570 -0.187 0.000 2.382 231 I HA 0.340 4.509 4.170 -0.000 0.000 0.286 231 I C -0.109 175.929 176.117 -0.133 0.000 1.002 231 I CA -0.420 60.810 61.300 -0.117 0.000 1.135 231 I CB 1.279 39.224 38.000 -0.091 0.000 1.288 231 I HN 0.540 nan 8.210 nan 0.000 0.448 232 I N 6.462 126.968 120.570 -0.107 0.000 2.315 232 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 232 I C 1.198 177.238 176.117 -0.128 0.000 1.006 232 I CA -0.345 60.861 61.300 -0.157 0.000 1.265 232 I CB 1.285 39.236 38.000 -0.083 0.000 1.387 232 I HN 0.515 nan 8.210 nan 0.000 0.475 233 K N 5.005 125.299 120.400 -0.176 0.000 2.379 233 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 233 K C 0.570 177.103 176.600 -0.111 0.000 1.031 233 K CA 0.264 56.477 56.287 -0.125 0.000 1.037 233 K CB 0.499 32.923 32.500 -0.126 0.000 0.824 233 K HN 0.465 nan 8.250 nan 0.000 0.516 234 R N 0.943 121.363 120.500 -0.133 0.000 2.668 234 R HA 0.201 4.540 4.340 -0.000 0.000 0.272 234 R C -1.690 174.523 176.300 -0.146 0.000 1.019 234 R CA -0.646 55.371 56.100 -0.138 0.000 0.894 234 R CB 1.580 31.776 30.300 -0.173 0.000 1.228 234 R HN -0.209 nan 8.270 nan 0.000 0.460 235 K N 4.778 125.093 120.400 -0.141 0.000 2.414 235 K HA 0.372 4.691 4.320 -0.000 0.000 0.251 235 K C -2.274 174.185 176.600 -0.234 0.000 1.037 235 K CA -1.885 54.309 56.287 -0.154 0.000 0.980 235 K CB 1.095 33.553 32.500 -0.071 0.000 1.280 235 K HN 0.326 nan 8.250 nan 0.000 0.451 236 P HA 0.046 nan 4.420 nan 0.000 0.272 236 P C 0.163 177.325 177.300 -0.229 0.000 1.240 236 P CA -0.242 62.637 63.100 -0.367 0.000 0.791 236 P CB 0.697 32.039 31.700 -0.596 0.000 0.978 237 E N -0.820 119.293 120.200 -0.146 0.000 2.347 237 E HA -0.010 4.339 4.350 -0.000 0.000 0.196 237 E C 0.532 177.090 176.600 -0.069 0.000 1.008 237 E CA 0.876 57.225 56.400 -0.084 0.000 0.852 237 E CB 0.140 29.811 29.700 -0.048 0.000 0.783 237 E HN 0.366 nan 8.360 nan 0.000 0.505 238 S N -0.316 115.329 115.700 -0.092 0.000 2.546 238 S HA 0.256 4.726 4.470 -0.000 0.000 0.274 238 S C 0.382 174.904 174.600 -0.130 0.000 1.121 238 S CA -0.728 57.425 58.200 -0.079 0.000 0.887 238 S CB 1.459 64.682 63.200 0.039 0.000 1.094 238 S HN -0.010 nan 8.310 nan 0.000 0.474 239 I N 3.096 123.518 120.570 -0.246 0.000 2.657 239 I HA 0.061 4.231 4.170 -0.000 0.000 0.261 239 I C 0.435 176.446 176.117 -0.177 0.000 1.212 239 I CA 1.549 62.739 61.300 -0.185 0.000 1.453 239 I CB -0.254 37.490 38.000 -0.427 0.000 1.092 239 I HN 0.690 nan 8.210 nan 0.000 0.452 240 F N -0.397 119.669 119.950 0.194 0.000 2.732 240 F HA 0.199 4.725 4.527 -0.000 0.000 0.303 240 F C 1.259 177.148 175.800 0.148 0.000 1.110 240 F CA -0.100 58.006 58.000 0.176 0.000 1.355 240 F CB -0.409 38.662 39.000 0.119 0.000 1.081 240 F HN 0.056 nan 8.300 nan 0.000 0.565 241 D N -1.524 118.988 120.400 0.188 0.000 2.440 241 D HA 0.047 4.687 4.640 -0.000 0.000 0.216 241 D C -0.017 176.283 176.300 0.001 0.000 1.150 241 D CA 0.021 54.067 54.000 0.076 0.000 0.832 241 D CB -0.084 40.702 40.800 -0.023 0.000 0.992 241 D HN 0.099 nan 8.370 nan 0.000 0.502 242 Y N 1.151 121.513 120.300 0.102 0.000 2.379 242 Y HA 0.239 4.789 4.550 -0.000 0.000 0.337 242 Y C 1.347 177.336 175.900 0.148 0.000 1.238 242 Y CA 0.210 58.365 58.100 0.090 0.000 1.405 242 Y CB 0.809 39.382 38.460 0.188 0.000 1.310 242 Y HN -0.411 nan 8.280 nan 0.000 0.569 243 R N 1.424 122.077 120.500 0.255 0.000 2.854 243 R HA 0.208 4.548 4.340 -0.000 0.000 0.271 243 R C 0.416 176.914 176.300 0.329 0.000 0.996 243 R CA -0.856 55.405 56.100 0.269 0.000 0.961 243 R CB 0.988 31.385 30.300 0.161 0.000 1.182 243 R HN 0.719 nan 8.270 nan 0.000 0.479 244 F N 2.612 122.686 119.950 0.207 0.000 2.120 244 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 244 F C 2.073 177.967 175.800 0.157 0.000 1.095 244 F CA 2.350 60.435 58.000 0.143 0.000 1.249 244 F CB 0.152 39.142 39.000 -0.017 0.000 0.995 244 F HN 0.687 nan 8.300 nan 0.000 0.480 245 E N -1.009 119.300 120.200 0.182 0.000 2.338 245 E HA -0.198 4.151 4.350 -0.000 0.000 0.197 245 E C 1.198 177.730 176.600 -0.113 0.000 1.007 245 E CA 1.203 57.628 56.400 0.042 0.000 0.849 245 E CB -0.599 29.165 29.700 0.107 0.000 0.774 245 E HN 0.399 nan 8.360 nan 0.000 0.506 246 D N 0.231 120.508 120.400 -0.205 0.000 2.350 246 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 246 D C -0.402 175.518 176.300 -0.634 0.000 0.968 246 D CA 0.660 54.401 54.000 -0.432 0.000 0.894 246 D CB -0.055 40.417 40.800 -0.547 0.000 0.909 246 D HN 0.175 nan 8.370 nan 0.000 0.520 247 F N 0.537 120.341 119.950 -0.242 0.000 2.458 247 F HA 0.367 4.894 4.527 -0.000 0.000 0.336 247 F C 0.532 176.123 175.800 -0.348 0.000 1.114 247 F CA -0.944 56.859 58.000 -0.328 0.000 0.987 247 F CB 1.801 40.534 39.000 -0.445 0.000 1.130 247 F HN -0.363 nan 8.300 nan 0.000 0.458 248 E N 2.939 123.051 120.200 -0.146 0.000 2.292 248 E HA 0.474 4.824 4.350 -0.000 0.000 0.272 248 E C -1.811 174.661 176.600 -0.214 0.000 0.881 248 E CA -0.972 55.327 56.400 -0.169 0.000 0.754 248 E CB 2.479 32.106 29.700 -0.121 0.000 1.201 248 E HN 0.605 nan 8.360 nan 0.000 0.425 249 I N 3.705 124.140 120.570 -0.225 0.000 2.315 249 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 249 I C -0.664 175.393 176.117 -0.101 0.000 1.006 249 I CA -0.108 61.051 61.300 -0.235 0.000 1.265 249 I CB 0.885 38.691 38.000 -0.325 0.000 1.387 249 I HN 0.422 nan 8.210 nan 0.000 0.475 250 E N 5.260 125.420 120.200 -0.066 0.000 2.195 250 E HA 0.487 4.837 4.350 -0.000 0.000 0.271 250 E C 0.393 177.013 176.600 0.034 0.000 0.923 250 E CA -0.151 56.242 56.400 -0.012 0.000 0.790 250 E CB 1.655 31.344 29.700 -0.019 0.000 1.155 250 E HN 0.847 nan 8.360 nan 0.000 0.402 251 G N 2.595 111.426 108.800 0.052 0.000 2.198 251 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 251 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 251 G C -0.455 174.518 174.900 0.122 0.000 1.042 251 G CA 0.320 45.458 45.100 0.064 0.000 0.791 251 G HN 0.446 nan 8.290 nan 0.000 0.502 252 Y N 1.113 121.401 120.300 -0.021 0.000 2.425 252 Y HA 0.550 5.100 4.550 -0.000 0.000 0.347 252 Y C -0.061 175.821 175.900 -0.031 0.000 0.976 252 Y CA -1.686 56.401 58.100 -0.022 0.000 1.190 252 Y CB 1.471 39.916 38.460 -0.025 0.000 1.136 252 Y HN 0.115 nan 8.280 nan 0.000 0.517 253 D N 8.762 128.976 120.400 -0.310 0.000 2.607 253 D HA 0.295 4.935 4.640 -0.000 0.000 0.318 253 D C -2.952 173.077 176.300 -0.453 0.000 1.212 253 D CA -2.039 51.767 54.000 -0.323 0.000 0.861 253 D CB 0.682 41.377 40.800 -0.175 0.000 1.064 253 D HN 0.258 nan 8.370 nan 0.000 0.500 254 P HA 0.152 nan 4.420 nan 0.000 0.276 254 P C 0.146 177.255 177.300 -0.318 0.000 1.244 254 P CA -0.324 62.463 63.100 -0.521 0.000 0.801 254 P CB 1.006 32.305 31.700 -0.669 0.000 1.006 255 H N 0.401 119.384 119.070 -0.146 0.000 2.730 255 H HA 0.135 4.690 4.556 -0.000 0.000 0.376 255 H C -1.782 173.500 175.328 -0.077 0.000 1.299 255 H CA -0.724 55.276 56.048 -0.081 0.000 1.447 255 H CB -0.696 29.044 29.762 -0.038 0.000 1.493 255 H HN 0.286 nan 8.280 nan 0.000 0.619 256 P HA -0.005 nan 4.420 nan 0.000 0.269 256 P C 0.289 177.610 177.300 0.035 0.000 1.215 256 P CA -0.062 63.062 63.100 0.040 0.000 0.780 256 P CB 0.304 32.032 31.700 0.048 0.000 0.898 257 G N 1.717 110.524 108.800 0.012 0.000 2.559 257 G HA2 0.290 4.250 3.960 -0.000 0.000 0.235 257 G HA3 0.290 4.250 3.960 -0.000 0.000 0.235 257 G C -0.537 174.398 174.900 0.058 0.000 1.266 257 G CA -0.257 44.849 45.100 0.011 0.000 0.847 257 G HN 0.421 nan 8.290 nan 0.000 0.583 258 I N 1.064 121.693 120.570 0.098 0.000 2.439 258 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 258 I C 0.051 176.283 176.117 0.192 0.000 1.021 258 I CA -0.626 60.767 61.300 0.156 0.000 1.091 258 I CB 2.042 40.195 38.000 0.255 0.000 1.242 258 I HN 0.340 nan 8.210 nan 0.000 0.439 259 K N 4.778 125.243 120.400 0.109 0.000 2.185 259 K HA 0.813 5.133 4.320 -0.000 0.000 0.271 259 K C -0.425 176.205 176.600 0.050 0.000 1.013 259 K CA -0.398 55.943 56.287 0.091 0.000 0.943 259 K CB 1.661 34.194 32.500 0.054 0.000 0.998 259 K HN 0.701 nan 8.250 nan 0.000 0.468 260 A N 3.071 125.926 122.820 0.059 0.000 2.589 260 A HA 0.495 4.815 4.320 -0.000 0.000 0.296 260 A C -2.744 174.876 177.584 0.061 0.000 1.062 260 A CA -1.340 50.682 52.037 -0.025 0.000 0.686 260 A CB 1.086 19.893 19.000 -0.321 0.000 1.282 260 A HN 0.526 nan 8.150 nan 0.000 0.404 261 P HA 0.396 nan 4.420 nan 0.000 0.279 261 P C -0.388 177.015 177.300 0.172 0.000 1.239 261 P CA -0.211 62.948 63.100 0.098 0.000 0.789 261 P CB 1.494 33.225 31.700 0.052 0.000 0.933 262 V N 2.288 122.254 119.914 0.088 0.000 2.607 262 V HA 0.475 4.595 4.120 -0.000 0.000 0.289 262 V C 0.107 176.182 176.094 -0.031 0.000 1.053 262 V CA -0.533 61.813 62.300 0.077 0.000 0.996 262 V CB 0.855 32.759 31.823 0.136 0.000 0.995 262 V HN 0.795 nan 8.190 nan 0.000 0.476 263 A N 7.604 130.320 122.820 -0.173 0.000 2.309 263 A HA 0.623 4.943 4.320 -0.000 0.000 0.290 263 A C -0.091 177.536 177.584 0.072 0.000 1.206 263 A CA -0.422 51.480 52.037 -0.225 0.000 0.850 263 A CB -0.006 18.566 19.000 -0.714 0.000 1.118 263 A HN 0.804 nan 8.150 nan 0.000 0.523 264 I N 0.000 120.627 120.570 0.095 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.430 61.300 0.217 0.000 1.566 264 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494