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 3os0_1_A DATA FIRST_RESID 10 DATA SEQUENCE AELDQLLQGH YIKGYPKQYT YFLEDGKVKV SRPEGVKIIP PQSDRQKIVL DATA SEQUENCE QAHNLAHTGR EATLLKIANL YWWPNMRKDV VKQLGRCQQC LITNASNKAS DATA SEQUENCE GPILRPDRPQ KPFDKFFIDY IGPLPPSQGY LYVLVVVDGM TGFTWLYPTK DATA SEQUENCE APSTSATVKS LNVLTSIAIP KVIHSDQGAA FTSSTFAEWA KERGIHLEFS DATA SEQUENCE TPYHPQSSGK VERKNSDIKR LLTKLLVGRP TKWYDLLPVV QLALNNTYSP DATA SEQUENCE VLKYTPHQLL FGIDSNTPFA NQDTLDLTRE EELSLLQEIR TSLYHPSTPP DATA SEQUENCE ASSRSWSPVV GQLVQERVAR PASLRPRWHK PSTVLKVLNP RTVVILDHLG DATA SEQUENCE NNRTVSIDNL KPTSH 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.527 177.584 -0.095 0.000 1.274 10 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 10 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 11 E N 0.937 121.075 120.200 -0.103 0.000 2.516 11 E HA 0.189 4.539 4.350 0.000 0.000 0.199 11 E C 0.823 177.316 176.600 -0.177 0.000 1.069 11 E CA 0.652 56.979 56.400 -0.122 0.000 0.876 11 E CB -0.125 29.515 29.700 -0.100 0.000 0.843 11 E HN 0.526 nan 8.360 nan 0.000 0.530 12 L N 0.183 121.302 121.223 -0.173 0.000 2.585 12 L HA 0.075 4.415 4.340 0.000 0.000 0.226 12 L C 1.650 178.415 176.870 -0.175 0.000 1.113 12 L CA 0.595 55.302 54.840 -0.222 0.000 0.876 12 L CB 0.034 41.993 42.059 -0.167 0.000 1.072 12 L HN 0.006 nan 8.230 nan 0.000 0.468 13 D N 0.174 120.495 120.400 -0.132 0.000 2.117 13 D HA -0.195 4.445 4.640 0.000 0.000 0.197 13 D C 1.922 178.159 176.300 -0.105 0.000 0.987 13 D CA 1.111 55.053 54.000 -0.098 0.000 0.829 13 D CB 0.383 41.130 40.800 -0.087 0.000 0.961 13 D HN 0.256 nan 8.370 nan 0.000 0.460 14 Q N -0.121 119.589 119.800 -0.151 0.000 2.152 14 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 14 Q C 2.132 178.104 176.000 -0.048 0.000 0.985 14 Q CA 0.787 56.503 55.803 -0.146 0.000 0.863 14 Q CB -0.255 28.384 28.738 -0.166 0.000 0.904 14 Q HN 0.238 nan 8.270 nan 0.000 0.422 15 L N -0.623 120.505 121.223 -0.159 0.000 2.005 15 L HA -0.131 4.209 4.340 0.000 0.000 0.207 15 L C 1.964 178.837 176.870 0.005 0.000 1.072 15 L CA 1.523 56.248 54.840 -0.192 0.000 0.744 15 L CB -0.714 41.033 42.059 -0.519 0.000 0.895 15 L HN 0.244 nan 8.230 nan 0.000 0.433 16 L N -1.287 119.942 121.223 0.011 0.000 2.079 16 L HA -0.283 4.057 4.340 0.000 0.000 0.210 16 L C 2.582 179.518 176.870 0.111 0.000 1.081 16 L CA 1.253 56.143 54.840 0.085 0.000 0.752 16 L CB -0.515 41.576 42.059 0.052 0.000 0.896 16 L HN 0.385 nan 8.230 nan 0.000 0.433 17 Q N -0.683 119.183 119.800 0.110 0.000 2.119 17 Q HA -0.092 4.249 4.340 0.000 0.000 0.201 17 Q C 1.628 177.738 176.000 0.184 0.000 0.972 17 Q CA 1.260 57.163 55.803 0.167 0.000 0.847 17 Q CB 0.007 28.887 28.738 0.237 0.000 0.903 17 Q HN 0.664 nan 8.270 nan 0.000 0.433 18 G N -0.872 108.046 108.800 0.196 0.000 2.227 18 G HA2 -0.143 3.818 3.960 0.000 0.000 0.168 18 G HA3 -0.143 3.818 3.960 0.000 0.000 0.168 18 G C -0.099 174.868 174.900 0.112 0.000 1.006 18 G CA -0.478 44.706 45.100 0.139 0.000 0.684 18 G HN 0.303 nan 8.290 nan 0.000 0.489 19 H N -0.788 118.318 119.070 0.061 0.000 2.730 19 H HA 0.381 4.938 4.556 0.000 0.000 0.376 19 H C -0.168 175.226 175.328 0.110 0.000 1.299 19 H CA 0.796 56.891 56.048 0.078 0.000 1.447 19 H CB 0.891 30.676 29.762 0.038 0.000 1.493 19 H HN 0.287 nan 8.280 nan 0.000 0.619 20 Y N 0.713 121.095 120.300 0.138 0.000 2.387 20 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 20 Y C -1.088 174.867 175.900 0.091 0.000 1.067 20 Y CA -0.752 57.409 58.100 0.101 0.000 1.114 20 Y CB 0.657 39.175 38.460 0.096 0.000 1.208 20 Y HN 0.357 nan 8.280 nan 0.000 0.458 21 I N 4.900 125.029 120.570 -0.736 0.000 2.582 21 I HA 0.434 4.604 4.170 0.000 0.000 0.292 21 I C -0.377 175.308 176.117 -0.720 0.000 1.066 21 I CA -1.293 59.636 61.300 -0.617 0.000 1.053 21 I CB 1.706 39.581 38.000 -0.208 0.000 1.241 21 I HN 0.738 nan 8.210 nan 0.000 0.421 22 K N 3.519 123.631 120.400 -0.480 0.000 2.466 22 K HA 0.451 4.772 4.320 0.000 0.000 0.278 22 K C 1.011 177.588 176.600 -0.037 0.000 1.048 22 K CA 0.626 56.827 56.287 -0.144 0.000 1.088 22 K CB -0.521 31.996 32.500 0.028 0.000 0.884 22 K HN 1.207 nan 8.250 nan 0.000 0.478 23 G N 0.972 109.777 108.800 0.008 0.000 2.339 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 23 G C -0.073 174.789 174.900 -0.064 0.000 1.015 23 G CA 0.083 45.134 45.100 -0.081 0.000 0.635 23 G HN 0.832 nan 8.290 nan 0.000 0.499 24 Y N 2.539 122.933 120.300 0.156 0.000 2.385 24 Y HA 0.548 5.098 4.550 0.000 0.000 0.341 24 Y C -2.045 174.074 175.900 0.365 0.000 0.965 24 Y CA -2.213 56.073 58.100 0.311 0.000 1.180 24 Y CB 1.339 39.839 38.460 0.066 0.000 1.139 24 Y HN -0.005 nan 8.280 nan 0.000 0.502 25 P HA 0.016 nan 4.420 nan 0.000 0.268 25 P C 0.712 178.267 177.300 0.425 0.000 1.205 25 P CA -0.345 63.000 63.100 0.407 0.000 0.771 25 P CB 1.120 32.984 31.700 0.273 0.000 0.858 26 K N 2.502 123.081 120.400 0.298 0.000 2.167 26 K HA -0.120 4.200 4.320 0.000 0.000 0.203 26 K C 1.557 178.232 176.600 0.124 0.000 1.052 26 K CA 1.269 57.728 56.287 0.286 0.000 0.956 26 K CB 0.042 32.667 32.500 0.208 0.000 0.735 26 K HN 0.597 nan 8.250 nan 0.000 0.451 27 Q N -0.655 119.097 119.800 -0.081 0.000 2.541 27 Q HA -0.074 4.266 4.340 0.000 0.000 0.215 27 Q C -0.419 175.414 176.000 -0.277 0.000 0.977 27 Q CA 0.609 56.288 55.803 -0.206 0.000 0.934 27 Q CB -0.212 28.343 28.738 -0.305 0.000 0.988 27 Q HN 0.030 nan 8.270 nan 0.000 0.521 28 Y N 1.599 121.854 120.300 -0.075 0.000 2.387 28 Y HA 0.304 4.854 4.550 0.000 0.000 0.330 28 Y C 0.358 176.002 175.900 -0.425 0.000 1.133 28 Y CA -1.462 56.444 58.100 -0.322 0.000 1.152 28 Y CB 1.636 39.760 38.460 -0.560 0.000 1.215 28 Y HN -0.009 nan 8.280 nan 0.000 0.466 29 T N -0.143 114.316 114.554 -0.159 0.000 2.749 29 T HA 0.497 4.847 4.350 0.000 0.000 0.287 29 T C -1.178 173.460 174.700 -0.103 0.000 0.970 29 T CA -0.676 61.391 62.100 -0.056 0.000 0.980 29 T CB -0.214 68.700 68.868 0.077 0.000 0.924 29 T HN 0.368 nan 8.240 nan 0.000 0.456 30 Y N 4.212 124.622 120.300 0.183 0.000 2.478 30 Y HA 0.502 5.052 4.550 0.000 0.000 0.329 30 Y C 0.119 176.086 175.900 0.111 0.000 0.967 30 Y CA -1.718 56.431 58.100 0.082 0.000 1.255 30 Y CB 0.205 38.693 38.460 0.046 0.000 1.103 30 Y HN 0.783 nan 8.280 nan 0.000 0.497 31 F N 0.839 120.877 119.950 0.145 0.000 2.544 31 F HA 0.871 5.398 4.527 0.000 0.000 0.378 31 F C -1.414 174.439 175.800 0.088 0.000 1.112 31 F CA -1.759 56.299 58.000 0.098 0.000 1.115 31 F CB 0.721 39.756 39.000 0.058 0.000 1.436 31 F HN 0.169 nan 8.300 nan 0.000 0.496 32 L N 0.536 121.943 121.223 0.307 0.000 2.362 32 L HA 0.543 4.883 4.340 0.000 0.000 0.275 32 L C -1.173 175.848 176.870 0.252 0.000 0.998 32 L CA -0.038 54.897 54.840 0.158 0.000 0.820 32 L CB 1.864 43.992 42.059 0.115 0.000 1.270 32 L HN 0.776 nan 8.230 nan 0.000 0.415 33 E N 2.287 122.579 120.200 0.154 0.000 2.356 33 E HA 0.253 4.603 4.350 0.000 0.000 0.275 33 E C -1.058 175.594 176.600 0.087 0.000 0.904 33 E CA -0.704 55.792 56.400 0.160 0.000 0.757 33 E CB 1.796 31.631 29.700 0.226 0.000 1.232 33 E HN 0.695 nan 8.360 nan 0.000 0.442 34 D N 1.246 121.691 120.400 0.074 0.000 2.739 34 D HA -0.251 4.389 4.640 0.000 0.000 0.230 34 D C 0.781 177.106 176.300 0.042 0.000 1.167 34 D CA 1.575 55.606 54.000 0.052 0.000 0.640 34 D CB -0.913 39.916 40.800 0.048 0.000 1.045 34 D HN 0.890 nan 8.370 nan 0.000 0.421 35 G N -1.163 107.662 108.800 0.041 0.000 2.199 35 G HA2 -0.380 3.580 3.960 0.000 0.000 0.254 35 G HA3 -0.380 3.580 3.960 0.000 0.000 0.254 35 G C 0.248 175.165 174.900 0.027 0.000 0.982 35 G CA 0.546 45.665 45.100 0.031 0.000 0.632 35 G HN 0.501 nan 8.290 nan 0.000 0.529 36 K N 0.107 120.525 120.400 0.030 0.000 2.203 36 K HA 0.665 4.985 4.320 0.000 0.000 0.251 36 K C 0.068 176.666 176.600 -0.003 0.000 0.944 36 K CA -0.944 55.358 56.287 0.024 0.000 0.829 36 K CB 2.891 35.415 32.500 0.040 0.000 1.125 36 K HN 0.029 nan 8.250 nan 0.000 0.430 37 V N 3.207 123.117 119.914 -0.006 0.000 2.488 37 V HA 0.159 4.279 4.120 0.000 0.000 0.277 37 V C -0.077 175.973 176.094 -0.074 0.000 1.046 37 V CA -0.112 62.165 62.300 -0.038 0.000 0.986 37 V CB 0.330 32.146 31.823 -0.013 0.000 0.989 37 V HN 0.652 nan 8.190 nan 0.000 0.475 38 K N 3.325 123.560 120.400 -0.275 0.000 2.435 38 K HA 0.792 5.112 4.320 0.000 0.000 0.251 38 K C -1.430 174.869 176.600 -0.501 0.000 0.954 38 K CA -0.798 55.238 56.287 -0.417 0.000 0.820 38 K CB 2.929 35.022 32.500 -0.679 0.000 1.292 38 K HN 0.409 nan 8.250 nan 0.000 0.436 39 V N 0.745 120.505 119.914 -0.257 0.000 2.823 39 V HA 0.376 4.496 4.120 0.000 0.000 0.312 39 V C -0.959 175.029 176.094 -0.176 0.000 1.072 39 V CA -0.467 61.699 62.300 -0.222 0.000 0.937 39 V CB 2.072 33.794 31.823 -0.168 0.000 1.013 39 V HN 0.828 nan 8.190 nan 0.000 0.430 40 S N 6.992 122.625 115.700 -0.110 0.000 2.411 40 S HA 0.596 5.066 4.470 0.000 0.000 0.294 40 S C -0.254 174.185 174.600 -0.268 0.000 1.115 40 S CA -0.521 57.643 58.200 -0.060 0.000 1.071 40 S CB -0.013 63.231 63.200 0.074 0.000 0.967 40 S HN 0.767 nan 8.310 nan 0.000 0.488 41 R N 3.856 124.194 120.500 -0.269 0.000 2.803 41 R HA 0.383 4.724 4.340 0.000 0.000 0.276 41 R C -2.036 174.162 176.300 -0.169 0.000 0.978 41 R CA -2.299 53.580 56.100 -0.368 0.000 0.939 41 R CB 1.033 31.052 30.300 -0.469 0.000 1.179 41 R HN 0.331 nan 8.270 nan 0.000 0.472 42 P HA -0.107 nan 4.420 nan 0.000 0.226 42 P C 0.716 177.989 177.300 -0.044 0.000 1.146 42 P CA 1.164 64.235 63.100 -0.048 0.000 0.773 42 P CB 0.310 32.000 31.700 -0.016 0.000 0.772 43 E N -0.327 119.835 120.200 -0.062 0.000 2.474 43 E HA 0.458 4.808 4.350 0.000 0.000 0.195 43 E C 0.972 177.552 176.600 -0.035 0.000 1.039 43 E CA 0.545 56.922 56.400 -0.038 0.000 0.881 43 E CB -0.273 29.409 29.700 -0.030 0.000 0.970 43 E HN 0.318 nan 8.360 nan 0.000 0.486 44 G N -1.518 107.254 108.800 -0.046 0.000 2.343 44 G HA2 0.153 4.114 3.960 0.000 0.000 0.465 44 G HA3 0.153 4.114 3.960 0.000 0.000 0.465 44 G C -0.866 174.011 174.900 -0.038 0.000 1.282 44 G CA -0.299 44.783 45.100 -0.030 0.000 0.996 44 G HN 0.648 nan 8.290 nan 0.000 0.521 45 V N 1.939 121.851 119.914 -0.004 0.000 2.432 45 V HA 0.591 4.711 4.120 0.000 0.000 0.275 45 V C -0.048 176.041 176.094 -0.007 0.000 1.043 45 V CA -0.292 62.014 62.300 0.011 0.000 0.925 45 V CB 1.406 33.292 31.823 0.105 0.000 0.985 45 V HN 0.643 nan 8.190 nan 0.000 0.466 46 K N 4.777 125.170 120.400 -0.013 0.000 2.328 46 K HA 0.605 4.925 4.320 0.000 0.000 0.246 46 K C -0.750 175.892 176.600 0.070 0.000 0.955 46 K CA -0.781 55.528 56.287 0.037 0.000 0.817 46 K CB 2.734 35.311 32.500 0.128 0.000 1.208 46 K HN 0.430 nan 8.250 nan 0.000 0.432 47 I N 2.498 123.123 120.570 0.090 0.000 2.441 47 I HA 0.199 4.369 4.170 0.000 0.000 0.287 47 I C 0.326 176.681 176.117 0.396 0.000 1.049 47 I CA -0.261 61.148 61.300 0.183 0.000 1.381 47 I CB 0.421 38.517 38.000 0.160 0.000 1.409 47 I HN 0.261 nan 8.210 nan 0.000 0.523 48 I N 8.728 129.488 120.570 0.317 0.000 2.307 48 I HA 0.291 4.462 4.170 0.000 0.000 0.289 48 I C -2.100 174.135 176.117 0.197 0.000 1.021 48 I CA -1.845 59.671 61.300 0.360 0.000 1.224 48 I CB 0.844 39.070 38.000 0.377 0.000 1.376 48 I HN 0.310 nan 8.210 nan 0.000 0.470 49 P HA 0.309 nan 4.420 nan 0.000 0.281 49 P C -2.661 174.533 177.300 -0.177 0.000 1.249 49 P CA -2.001 61.042 63.100 -0.095 0.000 0.810 49 P CB 0.239 31.744 31.700 -0.324 0.000 1.008 50 P HA 0.064 nan 4.420 nan 0.000 0.271 50 P C 1.017 178.160 177.300 -0.262 0.000 1.216 50 P CA 0.069 63.066 63.100 -0.173 0.000 0.776 50 P CB 0.733 32.355 31.700 -0.130 0.000 0.881 51 Q N 2.878 122.530 119.800 -0.246 0.000 2.197 51 Q HA -0.255 4.085 4.340 0.000 0.000 0.211 51 Q C 1.785 177.624 176.000 -0.268 0.000 0.993 51 Q CA 2.832 58.459 55.803 -0.293 0.000 0.883 51 Q CB -0.453 28.168 28.738 -0.194 0.000 0.916 51 Q HN 0.583 nan 8.270 nan 0.000 0.418 52 S N -0.991 114.590 115.700 -0.199 0.000 2.507 52 S HA -0.083 4.387 4.470 0.000 0.000 0.235 52 S C 0.937 175.429 174.600 -0.180 0.000 0.988 52 S CA 1.051 59.154 58.200 -0.162 0.000 0.944 52 S CB 0.173 63.302 63.200 -0.119 0.000 0.762 52 S HN 0.345 nan 8.310 nan 0.000 0.526 53 D N 1.006 121.265 120.400 -0.236 0.000 2.389 53 D HA 0.229 4.869 4.640 0.000 0.000 0.206 53 D C 1.957 178.055 176.300 -0.338 0.000 1.055 53 D CA 0.102 53.956 54.000 -0.243 0.000 0.856 53 D CB 0.052 40.719 40.800 -0.221 0.000 0.957 53 D HN 0.358 nan 8.370 nan 0.000 0.509 54 R N 0.373 120.588 120.500 -0.476 0.000 2.075 54 R HA -0.028 4.312 4.340 0.000 0.000 0.232 54 R C 2.135 178.236 176.300 -0.332 0.000 1.126 54 R CA 0.808 56.508 56.100 -0.666 0.000 0.963 54 R CB -0.032 29.622 30.300 -1.076 0.000 0.858 54 R HN 0.148 nan 8.270 nan 0.000 0.435 55 Q N 1.058 120.718 119.800 -0.234 0.000 2.170 55 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 55 Q C 1.925 177.867 176.000 -0.096 0.000 0.976 55 Q CA 1.542 57.267 55.803 -0.129 0.000 0.858 55 Q CB 0.123 28.792 28.738 -0.115 0.000 0.907 55 Q HN 0.220 nan 8.270 nan 0.000 0.433 56 K N -0.066 120.265 120.400 -0.114 0.000 2.186 56 K HA -0.018 4.302 4.320 0.000 0.000 0.202 56 K C 1.931 178.491 176.600 -0.066 0.000 1.052 56 K CA 0.410 56.649 56.287 -0.079 0.000 0.965 56 K CB 0.013 32.465 32.500 -0.080 0.000 0.746 56 K HN 0.143 nan 8.250 nan 0.000 0.457 57 I N 1.003 121.508 120.570 -0.108 0.000 2.226 57 I HA -0.246 3.924 4.170 0.000 0.000 0.245 57 I C 2.081 178.213 176.117 0.025 0.000 1.100 57 I CA 0.892 62.146 61.300 -0.076 0.000 1.374 57 I CB -0.053 37.806 38.000 -0.237 0.000 1.057 57 I HN -0.011 nan 8.210 nan 0.000 0.413 58 V N 0.599 120.542 119.914 0.049 0.000 2.427 58 V HA -0.261 3.859 4.120 0.000 0.000 0.248 58 V C 2.368 178.488 176.094 0.043 0.000 1.051 58 V CA 1.449 63.796 62.300 0.078 0.000 1.048 58 V CB -0.464 31.412 31.823 0.088 0.000 0.666 58 V HN 0.343 nan 8.190 nan 0.000 0.456 59 L N -0.242 120.987 121.223 0.010 0.000 2.012 59 L HA -0.250 4.090 4.340 0.000 0.000 0.210 59 L C 2.523 179.406 176.870 0.022 0.000 1.073 59 L CA 2.068 56.914 54.840 0.011 0.000 0.748 59 L CB -0.462 41.590 42.059 -0.012 0.000 0.891 59 L HN 0.300 nan 8.230 nan 0.000 0.431 60 Q N -1.244 118.564 119.800 0.014 0.000 2.084 60 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 60 Q C 2.229 178.236 176.000 0.011 0.000 0.978 60 Q CA 1.730 57.540 55.803 0.011 0.000 0.844 60 Q CB -0.270 28.482 28.738 0.024 0.000 0.898 60 Q HN 0.702 nan 8.270 nan 0.000 0.426 61 A N -0.163 122.681 122.820 0.041 0.000 1.873 61 A HA -0.242 4.078 4.320 0.000 0.000 0.215 61 A C 1.767 179.354 177.584 0.005 0.000 1.186 61 A CA 1.835 53.896 52.037 0.040 0.000 0.616 61 A CB -0.895 18.150 19.000 0.074 0.000 0.823 61 A HN 0.535 nan 8.150 nan 0.000 0.442 62 H N 0.467 119.493 119.070 -0.074 0.000 2.319 62 H HA -0.118 4.439 4.556 0.000 0.000 0.299 62 H C 1.766 176.947 175.328 -0.245 0.000 1.092 62 H CA 2.146 58.118 56.048 -0.126 0.000 1.302 62 H CB -0.149 29.538 29.762 -0.125 0.000 1.373 62 H HN 0.393 nan 8.280 nan 0.000 0.497 63 N N 0.217 118.733 118.700 -0.306 0.000 2.364 63 N HA -0.101 4.639 4.740 0.000 0.000 0.183 63 N C 1.923 177.234 175.510 -0.332 0.000 1.022 63 N CA 0.872 53.624 53.050 -0.498 0.000 0.883 63 N CB -0.230 38.127 38.487 -0.217 0.000 0.965 63 N HN 0.421 nan 8.380 nan 0.000 0.438 64 L N -0.287 120.821 121.223 -0.193 0.000 2.012 64 L HA -0.149 4.191 4.340 0.000 0.000 0.210 64 L C 1.415 178.236 176.870 -0.081 0.000 1.073 64 L CA 1.616 56.398 54.840 -0.097 0.000 0.748 64 L CB -0.190 41.834 42.059 -0.057 0.000 0.891 64 L HN 0.141 nan 8.230 nan 0.000 0.431 65 A N -3.619 119.126 122.820 -0.125 0.000 2.592 65 A HA 0.185 4.505 4.320 0.000 0.000 0.290 65 A C 0.093 177.641 177.584 -0.060 0.000 0.998 65 A CA -0.413 51.593 52.037 -0.052 0.000 0.983 65 A CB -0.193 18.790 19.000 -0.029 0.000 1.240 65 A HN 0.436 nan 8.150 nan 0.000 0.535 66 H N 1.451 120.300 119.070 -0.368 0.000 2.713 66 H HA -0.156 4.400 4.556 0.000 0.000 0.311 66 H C 0.497 175.596 175.328 -0.380 0.000 1.175 66 H CA 1.303 56.964 56.048 -0.645 0.000 1.143 66 H CB -1.953 27.649 29.762 -0.266 0.000 1.434 66 H HN 0.778 nan 8.280 nan 0.000 0.418 67 T N -2.138 112.276 114.554 -0.233 0.000 2.898 67 T HA 0.468 4.818 4.350 0.000 0.000 0.301 67 T C 1.374 176.163 174.700 0.149 0.000 1.049 67 T CA -0.218 61.881 62.100 -0.002 0.000 1.095 67 T CB 2.283 71.147 68.868 -0.006 0.000 0.976 67 T HN 0.383 nan 8.240 nan 0.000 0.539 68 G N 0.569 109.442 108.800 0.121 0.000 2.485 68 G HA2 0.203 4.163 3.960 0.000 0.000 0.260 68 G HA3 0.203 4.163 3.960 0.000 0.000 0.260 68 G C 0.879 175.825 174.900 0.077 0.000 1.459 68 G CA -0.536 44.638 45.100 0.122 0.000 1.060 68 G HN 0.837 nan 8.290 nan 0.000 0.546 69 R N -0.527 120.005 120.500 0.054 0.000 2.109 69 R HA -0.092 4.248 4.340 0.000 0.000 0.227 69 R C 2.471 178.775 176.300 0.008 0.000 1.132 69 R CA 1.835 57.945 56.100 0.017 0.000 0.907 69 R CB -0.522 29.793 30.300 0.026 0.000 0.825 69 R HN 0.531 nan 8.270 nan 0.000 0.432 70 E N 0.290 120.497 120.200 0.011 0.000 2.085 70 E HA -0.172 4.178 4.350 0.000 0.000 0.194 70 E C 1.848 178.450 176.600 0.004 0.000 0.994 70 E CA 1.413 57.814 56.400 0.002 0.000 0.801 70 E CB -0.377 29.327 29.700 0.006 0.000 0.743 70 E HN 0.483 nan 8.360 nan 0.000 0.453 71 A N 0.759 123.588 122.820 0.015 0.000 2.015 71 A HA -0.111 4.209 4.320 0.000 0.000 0.219 71 A C 2.381 179.972 177.584 0.012 0.000 1.163 71 A CA 1.804 53.849 52.037 0.013 0.000 0.646 71 A CB -0.613 18.397 19.000 0.016 0.000 0.806 71 A HN 0.230 nan 8.150 nan 0.000 0.448 72 T N -0.071 114.497 114.554 0.024 0.000 2.770 72 T HA -0.069 4.282 4.350 0.000 0.000 0.263 72 T C 1.856 176.557 174.700 0.002 0.000 1.039 72 T CA 1.295 63.412 62.100 0.029 0.000 1.142 72 T CB -0.349 68.562 68.868 0.072 0.000 0.868 72 T HN 0.344 nan 8.240 nan 0.000 0.435 73 L N 0.937 122.147 121.223 -0.023 0.000 2.042 73 L HA -0.023 4.317 4.340 0.000 0.000 0.210 73 L C 2.151 178.996 176.870 -0.043 0.000 1.076 73 L CA 1.550 56.354 54.840 -0.061 0.000 0.749 73 L CB -0.502 41.509 42.059 -0.081 0.000 0.893 73 L HN 0.210 nan 8.230 nan 0.000 0.432 74 L N -0.683 120.528 121.223 -0.020 0.000 2.131 74 L HA -0.208 4.132 4.340 0.000 0.000 0.210 74 L C 2.647 179.518 176.870 0.001 0.000 1.092 74 L CA 0.997 55.831 54.840 -0.010 0.000 0.759 74 L CB -0.665 41.392 42.059 -0.004 0.000 0.903 74 L HN 0.199 nan 8.230 nan 0.000 0.435 75 K N 0.327 120.732 120.400 0.009 0.000 2.002 75 K HA -0.091 4.230 4.320 0.000 0.000 0.209 75 K C 2.071 178.702 176.600 0.052 0.000 1.048 75 K CA 1.564 57.866 56.287 0.025 0.000 0.930 75 K CB -0.450 32.068 32.500 0.030 0.000 0.714 75 K HN 0.277 nan 8.250 nan 0.000 0.438 76 I N 1.069 121.676 120.570 0.062 0.000 2.226 76 I HA -0.258 3.912 4.170 0.000 0.000 0.245 76 I C 2.315 178.504 176.117 0.120 0.000 1.100 76 I CA 1.265 62.651 61.300 0.142 0.000 1.374 76 I CB -0.384 37.655 38.000 0.065 0.000 1.057 76 I HN 0.040 nan 8.210 nan 0.000 0.413 77 A N 0.729 123.561 122.820 0.019 0.000 2.070 77 A HA -0.188 4.132 4.320 0.000 0.000 0.220 77 A C 2.002 179.597 177.584 0.017 0.000 1.159 77 A CA 1.484 53.530 52.037 0.014 0.000 0.656 77 A CB -0.638 18.358 19.000 -0.008 0.000 0.800 77 A HN 0.415 nan 8.150 nan 0.000 0.453 78 N N 0.138 118.839 118.700 0.002 0.000 2.069 78 N HA -0.128 4.612 4.740 0.000 0.000 0.191 78 N C 1.493 176.954 175.510 -0.081 0.000 1.031 78 N CA 1.786 54.820 53.050 -0.027 0.000 0.852 78 N CB -0.306 38.167 38.487 -0.024 0.000 1.018 78 N HN 0.575 nan 8.380 nan 0.000 0.423 79 L N -2.129 118.992 121.223 -0.171 0.000 2.500 79 L HA 0.189 4.529 4.340 0.000 0.000 0.219 79 L C -0.164 176.424 176.870 -0.470 0.000 1.057 79 L CA 0.104 54.690 54.840 -0.424 0.000 0.854 79 L CB 0.044 41.648 42.059 -0.757 0.000 1.078 79 L HN -0.011 nan 8.230 nan 0.000 0.480 80 Y N -1.815 118.554 120.300 0.115 0.000 2.549 80 Y HA 0.443 4.993 4.550 0.000 0.000 0.339 80 Y C -0.736 175.278 175.900 0.191 0.000 1.053 80 Y CA -1.166 57.049 58.100 0.193 0.000 1.105 80 Y CB 1.419 40.067 38.460 0.313 0.000 1.258 80 Y HN -0.114 nan 8.280 nan 0.000 0.478 81 W N 3.204 124.668 121.300 0.273 0.000 2.936 81 W HA 0.647 5.307 4.660 0.000 0.000 0.338 81 W C -2.121 174.599 176.519 0.334 0.000 1.121 81 W CA -1.196 56.221 57.345 0.120 0.000 1.209 81 W CB 1.495 30.981 29.460 0.044 0.000 1.420 81 W HN 0.646 nan 8.180 nan 0.000 0.516 82 W N 3.882 124.458 121.300 -1.205 0.000 2.982 82 W HA 0.674 5.334 4.660 0.000 0.000 0.344 82 W C -3.156 172.311 176.519 -1.754 0.000 1.215 82 W CA -2.353 54.190 57.345 -1.337 0.000 1.182 82 W CB -0.011 29.165 29.460 -0.473 0.000 1.437 82 W HN 0.203 nan 8.180 nan 0.000 0.570 83 P HA 0.167 nan 4.420 nan 0.000 0.276 83 P C -0.550 176.550 177.300 -0.335 0.000 1.235 83 P CA 0.338 63.068 63.100 -0.616 0.000 0.772 83 P CB 0.534 31.950 31.700 -0.474 0.000 0.871 84 N N 1.535 120.047 118.700 -0.313 0.000 2.756 84 N HA -0.173 4.567 4.740 0.000 0.000 0.248 84 N C 0.732 176.087 175.510 -0.257 0.000 1.062 84 N CA 0.596 53.527 53.050 -0.199 0.000 0.696 84 N CB -1.886 36.550 38.487 -0.086 0.000 0.946 84 N HN 0.516 nan 8.380 nan 0.000 0.548 85 M N 0.028 119.286 119.600 -0.570 0.000 2.082 85 M HA -0.191 4.290 4.480 0.000 0.000 0.258 85 M C 2.098 178.204 176.300 -0.323 0.000 1.069 85 M CA 2.059 56.904 55.300 -0.757 0.000 1.102 85 M CB -0.119 31.852 32.600 -1.047 0.000 1.336 85 M HN 0.252 nan 8.290 nan 0.000 0.404 86 R N 0.278 120.638 120.500 -0.233 0.000 2.120 86 R HA -0.125 4.215 4.340 0.000 0.000 0.234 86 R C 2.618 178.869 176.300 -0.082 0.000 1.123 86 R CA 1.766 57.786 56.100 -0.133 0.000 0.975 86 R CB -0.621 29.620 30.300 -0.098 0.000 0.866 86 R HN 0.405 nan 8.270 nan 0.000 0.446 87 K N 1.357 121.717 120.400 -0.067 0.000 2.032 87 K HA -0.190 4.130 4.320 0.000 0.000 0.209 87 K C 1.602 178.191 176.600 -0.019 0.000 1.048 87 K CA 2.040 58.307 56.287 -0.033 0.000 0.927 87 K CB -0.819 31.668 32.500 -0.023 0.000 0.712 87 K HN 0.187 nan 8.250 nan 0.000 0.441 88 D N 0.263 120.677 120.400 0.023 0.000 2.144 88 D HA -0.090 4.550 4.640 0.000 0.000 0.199 88 D C 2.004 178.303 176.300 -0.001 0.000 0.984 88 D CA 1.448 55.481 54.000 0.057 0.000 0.834 88 D CB -0.154 40.785 40.800 0.232 0.000 0.955 88 D HN 0.218 nan 8.370 nan 0.000 0.465 89 V N 1.442 121.337 119.914 -0.032 0.000 2.295 89 V HA -0.203 3.917 4.120 0.000 0.000 0.246 89 V C 2.769 178.774 176.094 -0.149 0.000 1.049 89 V CA 1.740 63.994 62.300 -0.078 0.000 1.024 89 V CB -0.586 31.186 31.823 -0.084 0.000 0.648 89 V HN 0.175 nan 8.190 nan 0.000 0.447 90 V N -0.192 119.637 119.914 -0.141 0.000 2.667 90 V HA -0.097 4.023 4.120 0.000 0.000 0.252 90 V C 2.599 178.560 176.094 -0.221 0.000 1.065 90 V CA 2.231 64.397 62.300 -0.224 0.000 1.083 90 V CB -1.059 30.710 31.823 -0.089 0.000 0.692 90 V HN 0.532 nan 8.190 nan 0.000 0.468 91 K N -0.461 119.863 120.400 -0.126 0.000 2.032 91 K HA -0.231 4.089 4.320 0.000 0.000 0.209 91 K C 2.132 178.646 176.600 -0.142 0.000 1.048 91 K CA 2.076 58.302 56.287 -0.101 0.000 0.927 91 K CB -1.094 31.369 32.500 -0.062 0.000 0.712 91 K HN 0.586 nan 8.250 nan 0.000 0.441 92 Q N 0.133 119.830 119.800 -0.172 0.000 2.050 92 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 92 Q C 2.332 178.133 176.000 -0.333 0.000 0.980 92 Q CA 1.580 57.249 55.803 -0.223 0.000 0.840 92 Q CB -0.390 28.210 28.738 -0.231 0.000 0.898 92 Q HN 0.661 nan 8.270 nan 0.000 0.424 93 L N -0.660 120.295 121.223 -0.447 0.000 2.042 93 L HA -0.159 4.181 4.340 0.000 0.000 0.210 93 L C 2.252 178.905 176.870 -0.361 0.000 1.076 93 L CA 1.338 55.844 54.840 -0.556 0.000 0.749 93 L CB -0.959 40.565 42.059 -0.892 0.000 0.893 93 L HN 0.283 nan 8.230 nan 0.000 0.432 94 G N -0.445 108.177 108.800 -0.296 0.000 2.498 94 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 94 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 94 G C 1.688 176.566 174.900 -0.036 0.000 1.119 94 G CA 0.239 45.315 45.100 -0.041 0.000 0.766 94 G HN 0.341 nan 8.290 nan 0.000 0.552 95 R N -1.182 119.269 120.500 -0.081 0.000 2.437 95 R HA 0.158 4.498 4.340 0.000 0.000 0.257 95 R C 0.003 176.282 176.300 -0.035 0.000 0.927 95 R CA -0.345 55.725 56.100 -0.049 0.000 1.078 95 R CB 0.275 30.543 30.300 -0.054 0.000 1.161 95 R HN 0.231 nan 8.270 nan 0.000 0.529 96 C N 2.113 121.383 119.300 -0.049 0.000 2.289 96 C HA 0.135 4.595 4.460 0.000 0.000 0.340 96 C C 1.814 176.841 174.990 0.062 0.000 1.152 96 C CA -0.499 58.535 59.018 0.027 0.000 1.650 96 C CB 0.164 27.936 27.740 0.052 0.000 2.203 96 C HN 0.452 nan 8.230 nan 0.000 0.511 97 Q N 2.784 122.618 119.800 0.057 0.000 2.112 97 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 97 Q C 2.011 178.039 176.000 0.047 0.000 0.987 97 Q CA 2.332 58.163 55.803 0.046 0.000 0.858 97 Q CB -0.001 28.761 28.738 0.041 0.000 0.905 97 Q HN 0.916 nan 8.270 nan 0.000 0.420 98 Q N -1.548 118.281 119.800 0.048 0.000 2.119 98 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 98 Q C 2.291 178.294 176.000 0.006 0.000 0.972 98 Q CA 1.533 57.327 55.803 -0.014 0.000 0.847 98 Q CB -0.390 28.261 28.738 -0.146 0.000 0.903 98 Q HN 0.402 nan 8.270 nan 0.000 0.433 99 C N -0.099 119.256 119.300 0.092 0.000 2.446 99 C HA -0.022 4.439 4.460 0.000 0.000 0.277 99 C C 2.370 177.404 174.990 0.072 0.000 1.275 99 C CA 0.393 59.483 59.018 0.120 0.000 1.727 99 C CB -0.901 26.979 27.740 0.234 0.000 2.010 99 C HN 0.497 nan 8.230 nan 0.000 0.486 100 L N 1.263 122.517 121.223 0.052 0.000 2.141 100 L HA -0.083 4.257 4.340 0.000 0.000 0.209 100 L C 2.267 179.128 176.870 -0.014 0.000 1.094 100 L CA 1.550 56.388 54.840 -0.004 0.000 0.763 100 L CB -0.545 41.513 42.059 -0.001 0.000 0.908 100 L HN 0.498 nan 8.230 nan 0.000 0.437 101 I N -5.096 115.506 120.570 0.054 0.000 3.860 101 I HA 0.047 4.217 4.170 0.000 0.000 0.319 101 I C 1.476 177.725 176.117 0.218 0.000 1.279 101 I CA 0.450 61.829 61.300 0.132 0.000 1.220 101 I CB 0.030 38.083 38.000 0.089 0.000 1.027 101 I HN -0.040 nan 8.210 nan 0.000 0.428 102 T N -0.270 114.378 114.554 0.157 0.000 3.026 102 T HA 0.208 4.558 4.350 0.000 0.000 0.245 102 T C 0.710 175.528 174.700 0.197 0.000 1.004 102 T CA -0.199 61.993 62.100 0.154 0.000 1.069 102 T CB -0.146 68.748 68.868 0.043 0.000 1.005 102 T HN 0.184 nan 8.240 nan 0.000 0.472 103 N N 2.322 121.099 118.700 0.128 0.000 2.441 103 N HA 0.418 5.159 4.740 0.000 0.000 0.251 103 N C -0.083 175.509 175.510 0.136 0.000 1.242 103 N CA 0.004 53.112 53.050 0.097 0.000 0.898 103 N CB 0.437 38.948 38.487 0.041 0.000 1.100 103 N HN 0.431 nan 8.380 nan 0.000 0.443 104 A N 1.046 123.954 122.820 0.146 0.000 2.332 104 A HA 0.298 4.618 4.320 0.000 0.000 0.258 104 A C 0.660 178.250 177.584 0.010 0.000 1.087 104 A CA -0.361 51.794 52.037 0.196 0.000 0.802 104 A CB 0.282 19.378 19.000 0.161 0.000 1.042 104 A HN 0.542 nan 8.150 nan 0.000 0.489 105 S N -0.119 115.578 115.700 -0.005 0.000 2.580 105 S HA 0.249 4.719 4.470 0.000 0.000 0.274 105 S C 0.693 175.275 174.600 -0.030 0.000 1.329 105 S CA -0.081 58.046 58.200 -0.122 0.000 1.036 105 S CB -0.007 63.104 63.200 -0.148 0.000 0.919 105 S HN 0.833 nan 8.310 nan 0.000 0.515 106 N N 2.308 120.970 118.700 -0.064 0.000 2.282 106 N HA 0.189 4.929 4.740 0.000 0.000 0.240 106 N C -1.168 174.341 175.510 -0.001 0.000 1.182 106 N CA -0.403 52.639 53.050 -0.014 0.000 0.874 106 N CB 0.319 38.796 38.487 -0.017 0.000 1.126 106 N HN 0.217 nan 8.380 nan 0.000 0.516 107 K N 0.737 121.133 120.400 -0.006 0.000 2.323 107 K HA 0.606 4.926 4.320 0.000 0.000 0.259 107 K C -0.492 176.234 176.600 0.210 0.000 0.947 107 K CA -0.582 55.748 56.287 0.072 0.000 0.819 107 K CB 2.325 34.814 32.500 -0.019 0.000 1.109 107 K HN 0.225 nan 8.250 nan 0.000 0.429 108 A N 2.099 125.054 122.820 0.223 0.000 2.322 108 A HA 0.404 4.724 4.320 0.000 0.000 0.269 108 A C 0.184 177.932 177.584 0.273 0.000 1.094 108 A CA -0.249 51.919 52.037 0.217 0.000 0.807 108 A CB 0.330 19.408 19.000 0.129 0.000 1.047 108 A HN 0.673 nan 8.150 nan 0.000 0.487 109 S N 0.021 115.830 115.700 0.182 0.000 2.576 109 S HA 0.384 4.854 4.470 0.000 0.000 0.272 109 S C 1.086 175.634 174.600 -0.086 0.000 1.352 109 S CA 0.078 58.266 58.200 -0.020 0.000 1.021 109 S CB 0.559 63.772 63.200 0.021 0.000 0.887 109 S HN 1.143 nan 8.310 nan 0.000 0.542 110 G N 1.396 110.063 108.800 -0.222 0.000 2.716 110 G HA2 0.351 4.311 3.960 0.000 0.000 0.251 110 G HA3 0.351 4.311 3.960 0.000 0.000 0.251 110 G C -2.738 172.123 174.900 -0.066 0.000 1.224 110 G CA -1.072 43.944 45.100 -0.141 0.000 0.891 110 G HN 0.423 nan 8.290 nan 0.000 0.561 111 P HA 0.124 nan 4.420 nan 0.000 0.266 111 P C 0.503 177.793 177.300 -0.017 0.000 1.195 111 P CA -0.056 63.032 63.100 -0.020 0.000 0.768 111 P CB 0.413 32.103 31.700 -0.016 0.000 0.838 112 I N -0.010 120.560 120.570 -0.000 0.000 2.813 112 I HA 0.118 4.288 4.170 0.000 0.000 0.287 112 I C 0.115 176.236 176.117 0.006 0.000 1.196 112 I CA -0.263 61.044 61.300 0.013 0.000 1.421 112 I CB -0.111 37.903 38.000 0.023 0.000 1.365 112 I HN 0.110 nan 8.210 nan 0.000 0.591 113 L N 4.720 125.954 121.223 0.018 0.000 2.439 113 L HA 0.413 4.753 4.340 0.000 0.000 0.261 113 L C 0.330 177.212 176.870 0.021 0.000 1.153 113 L CA -0.604 54.249 54.840 0.021 0.000 0.808 113 L CB 0.390 42.469 42.059 0.033 0.000 1.126 113 L HN 0.613 nan 8.230 nan 0.000 0.460 114 R N 1.668 122.185 120.500 0.029 0.000 2.443 114 R HA 0.341 4.681 4.340 0.000 0.000 0.287 114 R C -2.515 173.876 176.300 0.152 0.000 1.425 114 R CA -2.084 54.031 56.100 0.025 0.000 1.300 114 R CB 0.584 30.819 30.300 -0.109 0.000 1.129 114 R HN 0.271 nan 8.270 nan 0.000 0.577 115 P HA -0.009 nan 4.420 nan 0.000 0.266 115 P C -0.339 177.043 177.300 0.136 0.000 1.195 115 P CA -0.045 63.126 63.100 0.117 0.000 0.768 115 P CB 0.603 32.359 31.700 0.094 0.000 0.838 116 D N 2.157 122.537 120.400 -0.035 0.000 2.648 116 D HA -0.097 4.543 4.640 0.000 0.000 0.229 116 D C 0.831 177.077 176.300 -0.092 0.000 1.119 116 D CA 0.637 54.478 54.000 -0.265 0.000 0.850 116 D CB 0.327 41.003 40.800 -0.207 0.000 1.169 116 D HN 0.308 nan 8.370 nan 0.000 0.489 117 R N 3.152 123.590 120.500 -0.105 0.000 2.537 117 R HA 0.022 4.362 4.340 0.000 0.000 0.281 117 R C -2.104 174.190 176.300 -0.009 0.000 0.988 117 R CA -0.906 55.195 56.100 0.001 0.000 1.077 117 R CB 0.139 30.449 30.300 0.016 0.000 0.932 117 R HN 0.138 nan 8.270 nan 0.000 0.409 118 P HA -0.101 nan 4.420 nan 0.000 0.266 118 P C -0.227 177.074 177.300 0.002 0.000 1.186 118 P CA 0.309 63.428 63.100 0.032 0.000 0.767 118 P CB 0.576 32.320 31.700 0.073 0.000 0.820 119 Q N 1.027 120.820 119.800 -0.012 0.000 2.096 119 Q HA -0.039 4.301 4.340 0.000 0.000 0.197 119 Q C 0.211 176.199 176.000 -0.021 0.000 0.964 119 Q CA 1.301 57.091 55.803 -0.022 0.000 0.838 119 Q CB 0.107 28.831 28.738 -0.025 0.000 0.906 119 Q HN 0.453 nan 8.270 nan 0.000 0.444 120 K N 0.340 120.732 120.400 -0.014 0.000 2.328 120 K HA 0.405 4.725 4.320 0.000 0.000 0.246 120 K C -2.675 173.908 176.600 -0.028 0.000 0.955 120 K CA -2.330 53.948 56.287 -0.015 0.000 0.817 120 K CB 1.710 34.213 32.500 0.005 0.000 1.208 120 K HN -0.219 nan 8.250 nan 0.000 0.432 121 P HA -0.019 nan 4.420 nan 0.000 0.266 121 P C -0.526 176.711 177.300 -0.105 0.000 1.193 121 P CA 0.426 63.387 63.100 -0.230 0.000 0.770 121 P CB 0.067 31.534 31.700 -0.388 0.000 0.836 122 F N -1.393 118.598 119.950 0.068 0.000 2.825 122 F HA -0.286 4.241 4.527 0.000 0.000 0.358 122 F C 1.329 176.995 175.800 -0.223 0.000 0.639 122 F CA 0.744 58.659 58.000 -0.143 0.000 1.153 122 F CB -1.963 36.944 39.000 -0.156 0.000 1.610 122 F HN 0.284 nan 8.300 nan 0.000 0.305 123 D N 0.591 120.991 120.400 0.001 0.000 2.084 123 D HA -0.041 4.599 4.640 0.000 0.000 0.196 123 D C 1.090 177.344 176.300 -0.077 0.000 0.985 123 D CA 1.567 55.548 54.000 -0.032 0.000 0.826 123 D CB 0.063 40.859 40.800 -0.007 0.000 0.978 123 D HN 0.355 nan 8.370 nan 0.000 0.456 124 K N -0.189 120.193 120.400 -0.029 0.000 2.541 124 K HA 0.207 4.527 4.320 0.000 0.000 0.250 124 K C -1.410 175.264 176.600 0.123 0.000 0.950 124 K CA -0.532 55.717 56.287 -0.063 0.000 0.805 124 K CB 1.182 33.632 32.500 -0.084 0.000 1.166 124 K HN -0.280 nan 8.250 nan 0.000 0.430 125 F N 3.331 123.216 119.950 -0.109 0.000 2.399 125 F HA 0.462 4.989 4.527 0.000 0.000 0.334 125 F C -0.090 175.583 175.800 -0.213 0.000 1.097 125 F CA -0.990 56.993 58.000 -0.027 0.000 1.076 125 F CB 0.714 39.729 39.000 0.024 0.000 1.162 125 F HN 0.345 nan 8.300 nan 0.000 0.495 126 F N 3.843 123.913 119.950 0.200 0.000 2.458 126 F HA 0.579 5.106 4.527 0.000 0.000 0.336 126 F C 0.300 176.110 175.800 0.017 0.000 1.114 126 F CA -0.826 57.227 58.000 0.090 0.000 0.987 126 F CB 1.369 40.383 39.000 0.022 0.000 1.130 126 F HN 0.260 nan 8.300 nan 0.000 0.458 127 I N -0.559 120.056 120.570 0.074 0.000 2.892 127 I HA 0.887 5.057 4.170 0.000 0.000 0.306 127 I C -1.671 174.363 176.117 -0.137 0.000 1.078 127 I CA -0.658 60.584 61.300 -0.098 0.000 1.032 127 I CB 2.501 40.347 38.000 -0.257 0.000 1.229 127 I HN 0.452 nan 8.210 nan 0.000 0.435 128 D N 1.395 121.743 120.400 -0.086 0.000 2.683 128 D HA 0.426 5.066 4.640 0.000 0.000 0.246 128 D C -2.051 174.284 176.300 0.057 0.000 1.238 128 D CA -0.262 53.793 54.000 0.093 0.000 0.759 128 D CB 1.744 42.614 40.800 0.116 0.000 1.349 128 D HN 0.552 nan 8.370 nan 0.000 0.426 129 Y N 0.826 121.287 120.300 0.268 0.000 2.360 129 Y HA 0.590 5.141 4.550 0.000 0.000 0.337 129 Y C 0.092 176.090 175.900 0.164 0.000 1.039 129 Y CA -0.641 57.584 58.100 0.207 0.000 1.109 129 Y CB 1.428 39.984 38.460 0.161 0.000 1.201 129 Y HN 0.215 nan 8.280 nan 0.000 0.458 130 I N 2.868 123.623 120.570 0.309 0.000 2.392 130 I HA 0.697 4.867 4.170 0.000 0.000 0.295 130 I C 0.357 176.587 176.117 0.188 0.000 0.985 130 I CA -0.088 61.307 61.300 0.158 0.000 1.221 130 I CB 1.374 39.383 38.000 0.014 0.000 1.366 130 I HN 0.827 nan 8.210 nan 0.000 0.467 131 G N 6.079 114.922 108.800 0.073 0.000 2.354 131 G HA2 0.025 3.985 3.960 0.000 0.000 0.582 131 G HA3 0.025 3.985 3.960 0.000 0.000 0.582 131 G C -3.192 171.643 174.900 -0.109 0.000 1.316 131 G CA -1.161 43.848 45.100 -0.152 0.000 0.995 131 G HN 0.385 nan 8.290 nan 0.000 0.573 132 P HA 0.560 nan 4.420 nan 0.000 0.271 132 P C 0.011 177.120 177.300 -0.319 0.000 1.218 132 P CA -0.290 62.439 63.100 -0.619 0.000 0.780 132 P CB 0.605 32.091 31.700 -0.357 0.000 0.901 133 L N 3.453 124.508 121.223 -0.279 0.000 2.304 133 L HA 0.510 4.850 4.340 0.000 0.000 0.268 133 L C -2.161 174.769 176.870 0.100 0.000 1.010 133 L CA -2.597 52.163 54.840 -0.132 0.000 0.813 133 L CB 1.204 43.036 42.059 -0.380 0.000 1.315 133 L HN 0.180 nan 8.230 nan 0.000 0.445 134 P HA 0.074 nan 4.420 nan 0.000 0.265 134 P C -2.509 174.987 177.300 0.326 0.000 1.193 134 P CA -0.747 62.485 63.100 0.221 0.000 0.765 134 P CB -0.265 31.565 31.700 0.216 0.000 0.823 135 P HA 0.046 nan 4.420 nan 0.000 0.263 135 P C -0.376 176.939 177.300 0.024 0.000 1.195 135 P CA 0.484 63.654 63.100 0.117 0.000 0.762 135 P CB 0.392 32.119 31.700 0.045 0.000 0.799 136 S N 3.109 118.744 115.700 -0.109 0.000 2.647 136 S HA 0.171 4.641 4.470 0.000 0.000 0.300 136 S C -0.004 174.409 174.600 -0.310 0.000 1.129 136 S CA -0.401 57.584 58.200 -0.358 0.000 1.029 136 S CB 0.148 62.765 63.200 -0.972 0.000 1.007 136 S HN 0.455 nan 8.310 nan 0.000 0.484 137 Q N 2.855 122.512 119.800 -0.239 0.000 2.408 137 Q HA -0.265 4.075 4.340 0.000 0.000 0.290 137 Q C 0.997 176.908 176.000 -0.147 0.000 1.221 137 Q CA 1.039 56.703 55.803 -0.232 0.000 0.895 137 Q CB -1.778 26.703 28.738 -0.428 0.000 1.241 137 Q HN 1.561 nan 8.270 nan 0.000 0.494 138 G N -2.149 106.578 108.800 -0.122 0.000 2.175 138 G HA2 -0.334 3.626 3.960 0.000 0.000 0.244 138 G HA3 -0.334 3.626 3.960 0.000 0.000 0.244 138 G C -0.320 174.450 174.900 -0.216 0.000 0.982 138 G CA 0.231 45.230 45.100 -0.169 0.000 0.641 138 G HN 0.392 nan 8.290 nan 0.000 0.527 139 Y N -0.841 119.412 120.300 -0.079 0.000 2.420 139 Y HA 0.689 5.239 4.550 0.001 0.000 0.334 139 Y C 1.369 177.436 175.900 0.279 0.000 1.094 139 Y CA -0.612 57.551 58.100 0.105 0.000 1.126 139 Y CB 1.582 40.118 38.460 0.125 0.000 1.217 139 Y HN -0.034 nan 8.280 nan 0.000 0.462 140 L N 1.038 122.585 121.223 0.540 0.000 2.902 140 L HA 0.284 4.624 4.340 0.000 0.000 0.254 140 L C -0.879 176.066 176.870 0.125 0.000 1.115 140 L CA -0.070 54.964 54.840 0.323 0.000 0.947 140 L CB 0.433 42.517 42.059 0.042 0.000 1.369 140 L HN 0.523 nan 8.230 nan 0.000 0.538 141 Y N -0.950 119.601 120.300 0.419 0.000 2.630 141 Y HA 0.668 5.218 4.550 -0.000 0.000 0.337 141 Y C -0.328 175.773 175.900 0.334 0.000 1.051 141 Y CA -1.225 57.045 58.100 0.283 0.000 1.121 141 Y CB 2.099 40.695 38.460 0.226 0.000 1.299 141 Y HN -0.476 nan 8.280 nan 0.000 0.498 142 V N 2.596 122.749 119.914 0.397 0.000 2.577 142 V HA 0.285 4.405 4.120 0.000 0.000 0.303 142 V C -1.111 175.125 176.094 0.238 0.000 1.042 142 V CA -0.770 61.697 62.300 0.278 0.000 0.872 142 V CB 1.898 33.744 31.823 0.039 0.000 0.998 142 V HN 0.510 nan 8.190 nan 0.000 0.423 143 L N 6.758 128.067 121.223 0.143 0.000 2.278 143 L HA 0.560 4.900 4.340 0.000 0.000 0.287 143 L C -0.376 176.495 176.870 0.001 0.000 1.072 143 L CA 0.429 55.156 54.840 -0.188 0.000 0.819 143 L CB 1.202 43.145 42.059 -0.194 0.000 1.176 143 L HN 0.464 nan 8.230 nan 0.000 0.435 144 V N 6.322 126.204 119.914 -0.054 0.000 2.370 144 V HA 0.440 4.560 4.120 0.000 0.000 0.283 144 V C -0.310 175.794 176.094 0.016 0.000 1.023 144 V CA -0.623 61.681 62.300 0.007 0.000 0.857 144 V CB 1.583 33.402 31.823 -0.007 0.000 0.985 144 V HN 0.506 nan 8.190 nan 0.000 0.443 145 V N 6.011 125.973 119.914 0.080 0.000 2.378 145 V HA 0.481 4.601 4.120 0.000 0.000 0.288 145 V C -0.232 175.902 176.094 0.068 0.000 1.016 145 V CA -0.561 61.764 62.300 0.042 0.000 0.840 145 V CB 1.799 33.629 31.823 0.011 0.000 0.994 145 V HN 0.595 nan 8.190 nan 0.000 0.431 146 V N 3.519 123.464 119.914 0.053 0.000 2.448 146 V HA 0.363 4.483 4.120 0.000 0.000 0.295 146 V C -0.265 175.925 176.094 0.161 0.000 1.025 146 V CA -0.647 61.709 62.300 0.094 0.000 0.859 146 V CB 1.971 33.846 31.823 0.086 0.000 0.988 146 V HN 0.976 nan 8.190 nan 0.000 0.431 147 D N 3.729 124.239 120.400 0.183 0.000 2.317 147 D HA 0.368 5.009 4.640 0.000 0.000 0.252 147 D C 1.370 177.836 176.300 0.277 0.000 1.174 147 D CA 0.533 54.733 54.000 0.334 0.000 0.866 147 D CB 1.799 42.792 40.800 0.321 0.000 1.127 147 D HN 0.551 nan 8.370 nan 0.000 0.467 148 G N 3.987 113.013 108.800 0.378 0.000 2.491 148 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 148 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 148 G C 1.312 176.305 174.900 0.156 0.000 1.180 148 G CA 0.779 46.080 45.100 0.335 0.000 0.774 148 G HN 0.569 nan 8.290 nan 0.000 0.562 149 M N 1.409 121.073 119.600 0.107 0.000 2.077 149 M HA -0.088 4.392 4.480 0.000 0.000 0.261 149 M C 2.794 179.105 176.300 0.018 0.000 1.070 149 M CA 2.571 57.895 55.300 0.040 0.000 1.125 149 M CB -1.029 31.569 32.600 -0.003 0.000 1.339 149 M HN 0.420 nan 8.290 nan 0.000 0.409 150 T N -3.073 111.480 114.554 -0.002 0.000 2.937 150 T HA 0.213 4.563 4.350 0.000 0.000 0.260 150 T C 1.583 176.296 174.700 0.023 0.000 1.051 150 T CA 1.386 63.478 62.100 -0.013 0.000 1.141 150 T CB -0.363 68.463 68.868 -0.069 0.000 0.879 150 T HN 0.663 nan 8.240 nan 0.000 0.459 151 G N 0.819 109.641 108.800 0.037 0.000 2.176 151 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 151 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 151 G C -0.051 174.829 174.900 -0.033 0.000 0.979 151 G CA -0.039 45.065 45.100 0.006 0.000 0.641 151 G HN 0.658 nan 8.290 nan 0.000 0.530 152 F N 2.654 122.494 119.950 -0.183 0.000 2.578 152 F HA 0.478 5.005 4.527 -0.000 0.000 0.376 152 F C 0.677 176.228 175.800 -0.415 0.000 1.085 152 F CA 1.365 59.154 58.000 -0.353 0.000 1.260 152 F CB 0.827 39.535 39.000 -0.487 0.000 1.095 152 F HN 0.028 nan 8.300 nan 0.000 0.573 153 T N 6.051 120.156 114.554 -0.748 0.000 2.848 153 T HA 0.245 4.595 4.350 0.000 0.000 0.285 153 T C -1.141 173.274 174.700 -0.475 0.000 0.995 153 T CA -0.500 61.367 62.100 -0.389 0.000 0.970 153 T CB 0.881 69.585 68.868 -0.273 0.000 0.976 153 T HN 0.457 nan 8.240 nan 0.000 0.441 154 W N 3.871 125.092 121.300 -0.132 0.000 2.475 154 W HA 0.536 5.197 4.660 0.000 0.000 0.317 154 W C -0.924 175.447 176.519 -0.246 0.000 1.046 154 W CA -0.907 56.336 57.345 -0.170 0.000 1.215 154 W CB 1.197 30.644 29.460 -0.021 0.000 1.335 154 W HN 0.354 nan 8.180 nan 0.000 0.471 155 L N 4.338 125.443 121.223 -0.197 0.000 2.287 155 L HA 0.416 4.756 4.340 0.000 0.000 0.287 155 L C -1.112 175.549 176.870 -0.348 0.000 1.022 155 L CA -0.963 53.773 54.840 -0.173 0.000 0.814 155 L CB 0.632 42.614 42.059 -0.128 0.000 1.217 155 L HN 0.255 nan 8.230 nan 0.000 0.420 156 Y N 3.720 124.072 120.300 0.086 0.000 2.328 156 Y HA 0.398 4.948 4.550 0.000 0.000 0.336 156 Y C -2.167 173.830 175.900 0.162 0.000 0.960 156 Y CA -2.609 55.553 58.100 0.104 0.000 1.134 156 Y CB 1.703 40.226 38.460 0.105 0.000 1.166 156 Y HN 0.377 nan 8.280 nan 0.000 0.464 157 P HA 0.163 nan 4.420 nan 0.000 0.281 157 P C -0.374 177.249 177.300 0.537 0.000 1.252 157 P CA -0.151 63.172 63.100 0.372 0.000 0.778 157 P CB 1.549 33.299 31.700 0.084 0.000 0.895 158 T N -0.470 114.513 114.554 0.714 0.000 2.907 158 T HA 0.434 4.784 4.350 0.000 0.000 0.290 158 T C 0.704 175.779 174.700 0.625 0.000 1.066 158 T CA -0.775 61.725 62.100 0.668 0.000 1.012 158 T CB 1.850 70.989 68.868 0.452 0.000 1.184 158 T HN 0.170 nan 8.240 nan 0.000 0.522 159 K N -0.032 120.533 120.400 0.275 0.000 2.367 159 K HA 0.590 4.910 4.320 0.000 0.000 0.194 159 K C 0.412 177.092 176.600 0.133 0.000 1.027 159 K CA 0.121 56.479 56.287 0.118 0.000 1.075 159 K CB 0.637 33.062 32.500 -0.124 0.000 0.845 159 K HN 0.776 nan 8.250 nan 0.000 0.529 160 A N 1.250 124.046 122.820 -0.040 0.000 2.605 160 A HA 0.356 4.676 4.320 0.000 0.000 0.294 160 A C -2.795 174.313 177.584 -0.794 0.000 1.062 160 A CA -1.130 50.637 52.037 -0.450 0.000 0.682 160 A CB 1.072 19.903 19.000 -0.282 0.000 1.278 160 A HN -0.150 nan 8.150 nan 0.000 0.410 161 P HA 0.162 nan 4.420 nan 0.000 0.220 161 P C 0.074 176.792 177.300 -0.970 0.000 1.778 161 P CA 0.234 62.361 63.100 -1.621 0.000 0.912 161 P CB -0.447 30.393 31.700 -1.433 0.000 1.861 162 S N -1.415 113.920 115.700 -0.607 0.000 2.693 162 S HA 0.302 4.772 4.470 0.000 0.000 0.276 162 S C 1.405 175.832 174.600 -0.288 0.000 1.192 162 S CA -0.282 57.695 58.200 -0.372 0.000 0.994 162 S CB 0.354 63.407 63.200 -0.244 0.000 1.012 162 S HN 0.017 nan 8.310 nan 0.000 0.550 163 T N 1.683 116.096 114.554 -0.236 0.000 2.708 163 T HA -0.136 4.214 4.350 0.000 0.000 0.266 163 T C 2.175 176.797 174.700 -0.129 0.000 1.037 163 T CA 1.874 63.861 62.100 -0.189 0.000 1.146 163 T CB -0.712 68.106 68.868 -0.084 0.000 0.865 163 T HN 0.776 nan 8.240 nan 0.000 0.435 164 S N 1.293 116.935 115.700 -0.096 0.000 2.383 164 S HA -0.104 4.366 4.470 0.000 0.000 0.229 164 S C 2.254 176.817 174.600 -0.061 0.000 1.030 164 S CA 1.439 59.600 58.200 -0.065 0.000 1.002 164 S CB -0.419 62.752 63.200 -0.048 0.000 0.829 164 S HN 0.502 nan 8.310 nan 0.000 0.467 165 A N 0.252 123.041 122.820 -0.052 0.000 2.021 165 A HA 0.109 4.429 4.320 0.000 0.000 0.216 165 A C 2.315 179.906 177.584 0.012 0.000 1.163 165 A CA 1.577 53.621 52.037 0.012 0.000 0.676 165 A CB -1.135 17.898 19.000 0.055 0.000 0.818 165 A HN 0.605 nan 8.150 nan 0.000 0.453 166 T N -0.281 114.262 114.554 -0.017 0.000 2.737 166 T HA -0.099 4.252 4.350 0.000 0.000 0.265 166 T C 1.896 176.445 174.700 -0.251 0.000 1.038 166 T CA 1.504 63.555 62.100 -0.081 0.000 1.144 166 T CB -0.420 68.370 68.868 -0.130 0.000 0.866 166 T HN 0.123 nan 8.240 nan 0.000 0.434 167 V N 1.781 121.509 119.914 -0.309 0.000 2.233 167 V HA -0.233 3.887 4.120 0.000 0.000 0.247 167 V C 2.527 178.448 176.094 -0.288 0.000 1.050 167 V CA 1.708 63.694 62.300 -0.523 0.000 1.010 167 V CB -0.538 31.036 31.823 -0.414 0.000 0.637 167 V HN 0.470 nan 8.190 nan 0.000 0.444 168 K N 0.017 120.332 120.400 -0.142 0.000 2.034 168 K HA -0.215 4.105 4.320 0.000 0.000 0.214 168 K C 2.397 178.920 176.600 -0.128 0.000 1.051 168 K CA 2.015 58.262 56.287 -0.067 0.000 0.931 168 K CB -0.481 32.014 32.500 -0.008 0.000 0.715 168 K HN 0.380 nan 8.250 nan 0.000 0.446 169 S N 1.329 116.896 115.700 -0.221 0.000 2.359 169 S HA -0.106 4.364 4.470 0.000 0.000 0.224 169 S C 1.947 176.159 174.600 -0.646 0.000 1.035 169 S CA 1.180 59.053 58.200 -0.545 0.000 1.018 169 S CB -0.203 62.672 63.200 -0.541 0.000 0.876 169 S HN 0.206 nan 8.310 nan 0.000 0.448 170 L N 1.388 122.394 121.223 -0.361 0.000 2.240 170 L HA -0.015 4.325 4.340 0.000 0.000 0.211 170 L C 1.994 178.907 176.870 0.072 0.000 1.106 170 L CA 0.508 55.256 54.840 -0.153 0.000 0.793 170 L CB -0.609 41.386 42.059 -0.106 0.000 0.927 170 L HN 0.223 nan 8.230 nan 0.000 0.446 171 N N -0.008 118.748 118.700 0.093 0.000 2.149 171 N HA -0.154 4.586 4.740 0.000 0.000 0.188 171 N C 1.855 177.418 175.510 0.088 0.000 1.019 171 N CA 1.113 54.270 53.050 0.179 0.000 0.857 171 N CB -0.347 38.242 38.487 0.171 0.000 0.997 171 N HN 0.112 nan 8.380 nan 0.000 0.426 172 V N 1.052 120.976 119.914 0.018 0.000 2.283 172 V HA -0.139 3.982 4.120 0.000 0.000 0.243 172 V C 2.310 178.456 176.094 0.087 0.000 1.039 172 V CA 0.934 63.274 62.300 0.067 0.000 1.016 172 V CB -0.547 31.343 31.823 0.112 0.000 0.650 172 V HN 0.196 nan 8.190 nan 0.000 0.449 173 L N 1.353 122.593 121.223 0.028 0.000 1.989 173 L HA -0.166 4.174 4.340 0.000 0.000 0.211 173 L C 2.556 179.407 176.870 -0.031 0.000 1.071 173 L CA 2.931 57.745 54.840 -0.042 0.000 0.749 173 L CB -1.431 40.525 42.059 -0.172 0.000 0.890 173 L HN 0.599 nan 8.230 nan 0.000 0.431 174 T N -3.872 110.704 114.554 0.035 0.000 3.308 174 T HA -0.001 4.349 4.350 0.000 0.000 0.255 174 T C 1.667 176.361 174.700 -0.010 0.000 1.162 174 T CA 0.851 62.964 62.100 0.022 0.000 1.031 174 T CB -0.638 68.277 68.868 0.079 0.000 0.973 174 T HN 0.322 nan 8.240 nan 0.000 0.544 175 S N 1.022 116.733 115.700 0.018 0.000 2.436 175 S HA 0.109 4.580 4.470 0.000 0.000 0.228 175 S C 1.834 176.433 174.600 -0.001 0.000 1.014 175 S CA 0.330 58.540 58.200 0.016 0.000 0.950 175 S CB -0.169 63.063 63.200 0.053 0.000 0.784 175 S HN 0.496 nan 8.310 nan 0.000 0.504 176 I N 1.152 121.724 120.570 0.005 0.000 2.235 176 I HA 0.183 4.353 4.170 0.000 0.000 0.241 176 I C 1.052 177.073 176.117 -0.160 0.000 1.085 176 I CA 0.689 61.990 61.300 0.003 0.000 1.378 176 I CB -1.447 36.631 38.000 0.131 0.000 1.076 176 I HN 0.196 nan 8.210 nan 0.000 0.415 177 A N 0.547 123.197 122.820 -0.283 0.000 2.599 177 A HA 0.613 4.933 4.320 0.000 0.000 0.294 177 A C -1.001 176.317 177.584 -0.443 0.000 1.055 177 A CA -0.528 51.166 52.037 -0.572 0.000 0.683 177 A CB 1.325 19.451 19.000 -1.456 0.000 1.278 177 A HN 0.022 nan 8.150 nan 0.000 0.412 178 I N 2.586 122.913 120.570 -0.405 0.000 2.353 178 I HA 0.423 4.593 4.170 0.000 0.000 0.293 178 I C -2.095 173.821 176.117 -0.336 0.000 0.992 178 I CA -1.735 59.385 61.300 -0.301 0.000 1.268 178 I CB 1.288 39.140 38.000 -0.246 0.000 1.387 178 I HN 0.462 nan 8.210 nan 0.000 0.478 179 P HA 0.364 nan 4.420 nan 0.000 0.284 179 P C 0.081 177.206 177.300 -0.291 0.000 1.258 179 P CA -0.609 62.206 63.100 -0.476 0.000 0.824 179 P CB 1.696 32.788 31.700 -1.013 0.000 1.038 180 K N 0.129 120.403 120.400 -0.211 0.000 2.001 180 K HA 0.040 4.360 4.320 0.000 0.000 0.208 180 K C 0.438 176.959 176.600 -0.131 0.000 1.048 180 K CA 1.248 57.449 56.287 -0.143 0.000 0.932 180 K CB -0.119 32.322 32.500 -0.097 0.000 0.715 180 K HN 0.266 nan 8.250 nan 0.000 0.437 181 V N 1.096 120.917 119.914 -0.156 0.000 2.735 181 V HA 0.372 4.492 4.120 0.000 0.000 0.310 181 V C -0.676 175.307 176.094 -0.185 0.000 1.061 181 V CA -0.847 61.372 62.300 -0.135 0.000 0.913 181 V CB 2.137 33.908 31.823 -0.086 0.000 1.005 181 V HN 0.082 nan 8.190 nan 0.000 0.428 182 I N 2.822 123.285 120.570 -0.179 0.000 2.389 182 I HA 0.426 4.596 4.170 0.000 0.000 0.288 182 I C -0.672 175.293 176.117 -0.253 0.000 0.999 182 I CA -0.427 60.796 61.300 -0.127 0.000 1.129 182 I CB 1.559 39.567 38.000 0.013 0.000 1.288 182 I HN 0.762 nan 8.210 nan 0.000 0.444 183 H N 5.463 124.283 119.070 -0.418 0.000 2.458 183 H HA 0.654 5.210 4.556 0.000 0.000 0.330 183 H C -0.491 174.664 175.328 -0.288 0.000 1.111 183 H CA -0.238 55.546 56.048 -0.440 0.000 1.245 183 H CB 1.240 30.599 29.762 -0.673 0.000 1.456 183 H HN 0.630 nan 8.280 nan 0.000 0.488 184 S N 2.742 118.229 115.700 -0.355 0.000 2.685 184 S HA 0.317 4.787 4.470 0.000 0.000 0.282 184 S C -0.951 173.695 174.600 0.078 0.000 1.159 184 S CA -0.957 57.164 58.200 -0.132 0.000 0.833 184 S CB 1.465 64.367 63.200 -0.496 0.000 1.151 184 S HN 0.772 nan 8.310 nan 0.000 0.485 185 D N 0.055 120.594 120.400 0.232 0.000 2.414 185 D HA 0.163 4.803 4.640 0.000 0.000 0.251 185 D C 0.147 176.659 176.300 0.354 0.000 1.252 185 D CA -0.461 53.704 54.000 0.274 0.000 0.999 185 D CB -0.059 40.880 40.800 0.232 0.000 1.093 185 D HN 0.643 nan 8.370 nan 0.000 0.515 186 Q N -0.482 119.425 119.800 0.178 0.000 2.292 186 Q HA 0.222 4.562 4.340 0.000 0.000 0.247 186 Q C 0.468 176.487 176.000 0.031 0.000 0.911 186 Q CA -0.318 55.511 55.803 0.043 0.000 0.948 186 Q CB 0.001 28.676 28.738 -0.105 0.000 1.093 186 Q HN 0.542 nan 8.270 nan 0.000 0.428 187 G N 0.129 109.026 108.800 0.163 0.000 2.414 187 G HA2 0.128 4.088 3.960 0.000 0.000 0.236 187 G HA3 0.128 4.088 3.960 0.000 0.000 0.236 187 G C 0.991 175.803 174.900 -0.146 0.000 1.293 187 G CA 0.221 45.318 45.100 -0.006 0.000 0.869 187 G HN 0.389 nan 8.290 nan 0.000 0.556 188 A N 2.742 125.444 122.820 -0.196 0.000 1.948 188 A HA 0.013 4.333 4.320 0.000 0.000 0.220 188 A C 2.810 180.236 177.584 -0.262 0.000 1.177 188 A CA 2.591 54.514 52.037 -0.190 0.000 0.636 188 A CB -0.733 18.165 19.000 -0.170 0.000 0.815 188 A HN 1.489 nan 8.150 nan 0.000 0.449 189 A N -1.247 121.283 122.820 -0.482 0.000 1.978 189 A HA -0.026 4.295 4.320 0.000 0.000 0.220 189 A C 1.704 178.935 177.584 -0.589 0.000 1.170 189 A CA 1.743 53.402 52.037 -0.630 0.000 0.636 189 A CB -0.657 17.796 19.000 -0.912 0.000 0.810 189 A HN 0.545 nan 8.150 nan 0.000 0.448 190 F N -0.412 119.465 119.950 -0.122 0.000 2.746 190 F HA 0.111 4.638 4.527 0.001 0.000 0.297 190 F C 2.132 178.154 175.800 0.370 0.000 1.113 190 F CA 1.038 59.019 58.000 -0.032 0.000 1.367 190 F CB -0.533 38.547 39.000 0.133 0.000 1.111 190 F HN 0.235 nan 8.300 nan 0.000 0.590 191 T N -2.998 111.685 114.554 0.215 0.000 3.054 191 T HA 0.147 4.497 4.350 0.000 0.000 0.255 191 T C 0.768 175.511 174.700 0.072 0.000 1.035 191 T CA 0.026 62.145 62.100 0.033 0.000 0.941 191 T CB -0.685 68.045 68.868 -0.231 0.000 1.026 191 T HN 0.090 nan 8.240 nan 0.000 0.533 192 S N 1.790 117.565 115.700 0.125 0.000 2.576 192 S HA 0.246 4.716 4.470 0.000 0.000 0.276 192 S C 1.590 176.286 174.600 0.160 0.000 1.339 192 S CA -0.101 58.158 58.200 0.099 0.000 1.039 192 S CB 1.278 64.520 63.200 0.071 0.000 0.902 192 S HN 0.426 nan 8.310 nan 0.000 0.516 193 S N 2.108 117.869 115.700 0.102 0.000 2.419 193 S HA -0.138 4.332 4.470 0.000 0.000 0.233 193 S C 1.658 176.336 174.600 0.130 0.000 1.016 193 S CA 1.307 59.569 58.200 0.104 0.000 0.974 193 S CB -1.430 61.807 63.200 0.062 0.000 0.786 193 S HN 0.814 nan 8.310 nan 0.000 0.492 194 T N 1.688 116.324 114.554 0.137 0.000 2.720 194 T HA -0.037 4.313 4.350 0.000 0.000 0.268 194 T C 1.261 176.119 174.700 0.264 0.000 1.037 194 T CA 1.493 63.690 62.100 0.163 0.000 1.144 194 T CB -0.541 68.403 68.868 0.126 0.000 0.864 194 T HN 0.483 nan 8.240 nan 0.000 0.444 195 F N 1.810 121.838 119.950 0.130 0.000 2.325 195 F HA 0.262 4.789 4.527 -0.000 0.000 0.299 195 F C 2.325 178.283 175.800 0.264 0.000 1.090 195 F CA 0.222 58.340 58.000 0.196 0.000 1.392 195 F CB -0.564 38.538 39.000 0.169 0.000 1.053 195 F HN 0.125 nan 8.300 nan 0.000 0.521 196 A N -0.232 122.709 122.820 0.201 0.000 1.902 196 A HA -0.181 4.139 4.320 0.000 0.000 0.217 196 A C 2.314 179.917 177.584 0.031 0.000 1.181 196 A CA 1.773 53.865 52.037 0.093 0.000 0.623 196 A CB -0.742 18.332 19.000 0.124 0.000 0.818 196 A HN 0.434 nan 8.150 nan 0.000 0.443 197 E N -1.512 118.735 120.200 0.078 0.000 2.046 197 E HA -0.188 4.162 4.350 0.000 0.000 0.190 197 E C 1.830 178.452 176.600 0.036 0.000 0.982 197 E CA 1.032 57.462 56.400 0.050 0.000 0.800 197 E CB -0.274 29.469 29.700 0.071 0.000 0.756 197 E HN 0.801 nan 8.360 nan 0.000 0.449 198 W N 1.525 122.777 121.300 -0.080 0.000 2.321 198 W HA -0.275 4.385 4.660 0.000 0.000 0.306 198 W C 2.142 178.546 176.519 -0.193 0.000 1.217 198 W CA 2.665 59.949 57.345 -0.102 0.000 1.257 198 W CB -0.245 29.190 29.460 -0.042 0.000 1.145 198 W HN 0.088 nan 8.180 nan 0.000 0.509 199 A N 0.071 122.805 122.820 -0.144 0.000 1.897 199 A HA -0.150 4.170 4.320 0.000 0.000 0.215 199 A C 2.049 179.441 177.584 -0.321 0.000 1.181 199 A CA 1.694 53.519 52.037 -0.354 0.000 0.620 199 A CB -0.884 17.927 19.000 -0.315 0.000 0.821 199 A HN 0.350 nan 8.150 nan 0.000 0.443 200 K N -0.046 120.235 120.400 -0.198 0.000 2.026 200 K HA -0.191 4.129 4.320 0.000 0.000 0.208 200 K C 1.840 178.329 176.600 -0.185 0.000 1.048 200 K CA 1.708 57.907 56.287 -0.145 0.000 0.929 200 K CB -0.223 32.230 32.500 -0.077 0.000 0.713 200 K HN 0.582 nan 8.250 nan 0.000 0.439 201 E N -0.208 119.864 120.200 -0.215 0.000 2.219 201 E HA -0.198 4.152 4.350 0.000 0.000 0.198 201 E C 1.716 178.148 176.600 -0.280 0.000 0.998 201 E CA 1.166 57.432 56.400 -0.222 0.000 0.818 201 E CB 0.101 29.665 29.700 -0.228 0.000 0.741 201 E HN 0.235 nan 8.360 nan 0.000 0.477 202 R N -1.512 118.755 120.500 -0.390 0.000 2.397 202 R HA 0.122 4.462 4.340 0.000 0.000 0.241 202 R C 0.957 177.081 176.300 -0.293 0.000 0.914 202 R CA 0.476 56.337 56.100 -0.398 0.000 1.071 202 R CB 1.111 31.033 30.300 -0.629 0.000 1.116 202 R HN 0.193 nan 8.270 nan 0.000 0.524 203 G N 1.518 110.175 108.800 -0.239 0.000 2.148 203 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 203 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 203 G C 0.135 174.936 174.900 -0.165 0.000 0.981 203 G CA -0.142 44.854 45.100 -0.173 0.000 0.670 203 G HN 0.225 nan 8.290 nan 0.000 0.528 204 I N 1.469 121.911 120.570 -0.212 0.000 2.371 204 I HA 0.204 4.374 4.170 0.000 0.000 0.290 204 I C 0.909 176.959 176.117 -0.111 0.000 1.028 204 I CA -0.721 60.470 61.300 -0.181 0.000 1.345 204 I CB 0.822 38.683 38.000 -0.232 0.000 1.407 204 I HN 0.175 nan 8.210 nan 0.000 0.501 205 H N 7.521 126.491 119.070 -0.167 0.000 2.620 205 H HA 0.348 4.904 4.556 0.000 0.000 0.313 205 H C -0.933 174.285 175.328 -0.183 0.000 1.075 205 H CA -0.680 55.280 56.048 -0.148 0.000 1.397 205 H CB 1.044 30.734 29.762 -0.120 0.000 1.446 205 H HN 0.488 nan 8.280 nan 0.000 0.493 206 L N 4.892 125.717 121.223 -0.663 0.000 2.305 206 L HA 0.232 4.572 4.340 0.000 0.000 0.281 206 L C 0.350 176.606 176.870 -1.022 0.000 1.085 206 L CA -0.034 54.367 54.840 -0.732 0.000 0.813 206 L CB 1.186 42.926 42.059 -0.533 0.000 1.157 206 L HN 0.654 nan 8.230 nan 0.000 0.436 207 E N 3.268 122.910 120.200 -0.930 0.000 2.234 207 E HA 0.490 4.840 4.350 0.000 0.000 0.266 207 E C -1.795 174.259 176.600 -0.910 0.000 0.877 207 E CA -0.604 55.391 56.400 -0.675 0.000 0.758 207 E CB 1.623 31.139 29.700 -0.306 0.000 1.170 207 E HN 0.286 nan 8.360 nan 0.000 0.415 208 F N 1.443 121.208 119.950 -0.309 0.000 2.508 208 F HA 0.347 4.874 4.527 -0.000 0.000 0.325 208 F C 0.545 176.200 175.800 -0.243 0.000 1.090 208 F CA -0.680 57.130 58.000 -0.317 0.000 0.945 208 F CB 2.199 41.129 39.000 -0.116 0.000 1.156 208 F HN 0.282 nan 8.300 nan 0.000 0.463 209 S N 0.786 116.491 115.700 0.009 0.000 2.568 209 S HA 0.186 4.656 4.470 0.000 0.000 0.282 209 S C 0.074 174.788 174.600 0.190 0.000 1.338 209 S CA -0.659 57.676 58.200 0.225 0.000 1.045 209 S CB 0.324 63.723 63.200 0.332 0.000 0.873 209 S HN 0.707 nan 8.310 nan 0.000 0.516 210 T N 2.226 116.892 114.554 0.188 0.000 2.937 210 T HA 0.213 4.563 4.350 0.000 0.000 0.316 210 T C -2.340 172.446 174.700 0.144 0.000 1.079 210 T CA -1.248 60.932 62.100 0.133 0.000 1.131 210 T CB -0.212 68.701 68.868 0.075 0.000 1.000 210 T HN 0.343 nan 8.240 nan 0.000 0.549 211 P HA 0.089 nan 4.420 nan 0.000 0.272 211 P C -0.474 176.901 177.300 0.126 0.000 1.230 211 P CA -0.466 62.622 63.100 -0.020 0.000 0.788 211 P CB -0.078 31.593 31.700 -0.049 0.000 0.949 212 Y N -1.462 118.928 120.300 0.149 0.000 3.001 212 Y HA -0.232 4.318 4.550 0.000 0.000 0.207 212 Y C 0.761 176.794 175.900 0.222 0.000 1.231 212 Y CA 1.066 59.253 58.100 0.145 0.000 1.024 212 Y CB -2.757 35.767 38.460 0.107 0.000 1.267 212 Y HN 0.572 nan 8.280 nan 0.000 0.501 213 H N 0.281 119.447 119.070 0.159 0.000 2.806 213 H HA 0.129 4.685 4.556 0.000 0.000 0.218 213 H C -2.009 173.394 175.328 0.126 0.000 1.392 213 H CA -1.300 54.835 56.048 0.145 0.000 1.358 213 H CB 1.264 31.115 29.762 0.148 0.000 1.944 213 H HN 0.070 nan 8.280 nan 0.000 0.530 214 P HA -0.186 nan 4.420 nan 0.000 0.218 214 P C 1.375 178.634 177.300 -0.068 0.000 1.146 214 P CA 0.901 64.003 63.100 0.004 0.000 0.813 214 P CB 0.485 32.193 31.700 0.012 0.000 0.778 215 Q N 0.138 119.788 119.800 -0.251 0.000 2.182 215 Q HA -0.178 4.163 4.340 0.000 0.000 0.213 215 Q C 2.403 178.365 176.000 -0.062 0.000 1.000 215 Q CA 2.590 58.255 55.803 -0.231 0.000 0.889 215 Q CB -0.925 27.544 28.738 -0.448 0.000 0.932 215 Q HN 0.247 nan 8.270 nan 0.000 0.415 216 S N -0.601 115.144 115.700 0.074 0.000 2.423 216 S HA -0.031 4.439 4.470 0.000 0.000 0.231 216 S C 1.304 175.998 174.600 0.156 0.000 1.014 216 S CA 0.860 59.193 58.200 0.221 0.000 0.965 216 S CB 0.090 63.541 63.200 0.418 0.000 0.785 216 S HN 0.199 nan 8.310 nan 0.000 0.495 217 S N 1.024 116.814 115.700 0.150 0.000 2.618 217 S HA 0.250 4.721 4.470 0.000 0.000 0.242 217 S C 1.806 176.360 174.600 -0.076 0.000 0.972 217 S CA -0.040 58.226 58.200 0.109 0.000 1.004 217 S CB 0.122 63.459 63.200 0.227 0.000 0.778 217 S HN 0.588 nan 8.310 nan 0.000 0.459 218 G N 2.918 111.638 108.800 -0.134 0.000 2.556 218 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 218 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 218 G C 1.509 176.269 174.900 -0.234 0.000 1.156 218 G CA 0.982 45.985 45.100 -0.162 0.000 0.766 218 G HN 0.433 nan 8.290 nan 0.000 0.583 219 K N -0.495 119.634 120.400 -0.452 0.000 2.020 219 K HA -0.069 4.251 4.320 0.000 0.000 0.212 219 K C 2.566 179.018 176.600 -0.248 0.000 1.050 219 K CA 1.549 57.555 56.287 -0.468 0.000 0.929 219 K CB -0.595 31.364 32.500 -0.902 0.000 0.714 219 K HN 0.255 nan 8.250 nan 0.000 0.443 220 V N 1.438 121.249 119.914 -0.171 0.000 2.488 220 V HA -0.140 3.980 4.120 0.000 0.000 0.246 220 V C 1.963 178.038 176.094 -0.032 0.000 1.046 220 V CA 1.510 63.791 62.300 -0.033 0.000 1.053 220 V CB -0.088 31.779 31.823 0.073 0.000 0.679 220 V HN 0.258 nan 8.190 nan 0.000 0.458 221 E N 0.451 120.630 120.200 -0.034 0.000 2.058 221 E HA -0.267 4.084 4.350 0.000 0.000 0.194 221 E C 2.341 178.916 176.600 -0.042 0.000 0.997 221 E CA 1.575 57.962 56.400 -0.021 0.000 0.801 221 E CB -0.436 29.253 29.700 -0.018 0.000 0.746 221 E HN 0.436 nan 8.360 nan 0.000 0.450 222 R N 1.658 122.119 120.500 -0.066 0.000 2.120 222 R HA -0.136 4.204 4.340 0.000 0.000 0.234 222 R C 2.005 178.268 176.300 -0.062 0.000 1.123 222 R CA 1.655 57.716 56.100 -0.065 0.000 0.975 222 R CB -0.265 29.988 30.300 -0.078 0.000 0.866 222 R HN -0.084 nan 8.270 nan 0.000 0.446 223 K N 0.273 120.633 120.400 -0.067 0.000 2.103 223 K HA 0.013 4.333 4.320 0.000 0.000 0.204 223 K C 1.468 178.032 176.600 -0.061 0.000 1.052 223 K CA 1.469 57.716 56.287 -0.068 0.000 0.945 223 K CB -0.213 32.245 32.500 -0.069 0.000 0.722 223 K HN 0.206 nan 8.250 nan 0.000 0.443 224 N N 0.159 118.831 118.700 -0.047 0.000 2.149 224 N HA -0.174 4.567 4.740 0.000 0.000 0.188 224 N C 1.710 177.189 175.510 -0.051 0.000 1.019 224 N CA 1.424 54.448 53.050 -0.044 0.000 0.857 224 N CB -0.717 37.756 38.487 -0.022 0.000 0.997 224 N HN 0.207 nan 8.380 nan 0.000 0.426 225 S N 0.799 116.471 115.700 -0.047 0.000 2.359 225 S HA -0.147 4.323 4.470 0.000 0.000 0.224 225 S C 1.295 175.864 174.600 -0.051 0.000 1.035 225 S CA 1.374 59.547 58.200 -0.046 0.000 1.018 225 S CB -0.224 62.951 63.200 -0.041 0.000 0.876 225 S HN 0.202 nan 8.310 nan 0.000 0.448 226 D N 0.919 121.285 120.400 -0.056 0.000 2.117 226 D HA -0.022 4.618 4.640 0.000 0.000 0.198 226 D C 1.913 178.173 176.300 -0.066 0.000 0.982 226 D CA 1.032 54.996 54.000 -0.060 0.000 0.828 226 D CB -0.432 40.327 40.800 -0.067 0.000 0.967 226 D HN 0.460 nan 8.370 nan 0.000 0.464 227 I N 1.043 121.568 120.570 -0.074 0.000 2.127 227 I HA -0.280 3.890 4.170 0.000 0.000 0.241 227 I C 2.380 178.451 176.117 -0.077 0.000 1.075 227 I CA 1.290 62.541 61.300 -0.081 0.000 1.334 227 I CB -0.145 37.801 38.000 -0.089 0.000 1.040 227 I HN -0.083 nan 8.210 nan 0.000 0.405 228 K N 0.209 120.562 120.400 -0.079 0.000 2.057 228 K HA -0.200 4.121 4.320 0.000 0.000 0.207 228 K C 2.310 178.876 176.600 -0.057 0.000 1.049 228 K CA 1.273 57.512 56.287 -0.080 0.000 0.931 228 K CB -0.240 32.213 32.500 -0.077 0.000 0.714 228 K HN 0.225 nan 8.250 nan 0.000 0.440 229 R N 0.959 121.429 120.500 -0.049 0.000 2.096 229 R HA -0.137 4.203 4.340 0.000 0.000 0.235 229 R C 2.271 178.551 176.300 -0.034 0.000 1.127 229 R CA 0.969 57.046 56.100 -0.038 0.000 0.968 229 R CB -0.172 30.106 30.300 -0.037 0.000 0.861 229 R HN 0.056 nan 8.270 nan 0.000 0.440 230 L N 0.824 122.024 121.223 -0.039 0.000 2.027 230 L HA -0.067 4.273 4.340 0.000 0.000 0.206 230 L C 1.993 178.851 176.870 -0.019 0.000 1.074 230 L CA 1.547 56.367 54.840 -0.033 0.000 0.745 230 L CB -0.503 41.530 42.059 -0.043 0.000 0.898 230 L HN 0.247 nan 8.230 nan 0.000 0.433 231 L N -1.191 120.020 121.223 -0.021 0.000 1.990 231 L HA -0.290 4.050 4.340 0.000 0.000 0.213 231 L C 2.365 179.243 176.870 0.013 0.000 1.072 231 L CA 1.998 56.840 54.840 0.004 0.000 0.755 231 L CB -1.040 41.012 42.059 -0.013 0.000 0.889 231 L HN 0.302 nan 8.230 nan 0.000 0.432 232 T N -0.248 114.303 114.554 -0.006 0.000 2.570 232 T HA -0.278 4.072 4.350 0.000 0.000 0.266 232 T C 1.854 176.557 174.700 0.005 0.000 1.071 232 T CA 1.770 63.869 62.100 -0.001 0.000 1.172 232 T CB -0.218 68.642 68.868 -0.013 0.000 0.864 232 T HN 0.282 nan 8.240 nan 0.000 0.421 233 K N 0.627 121.025 120.400 -0.003 0.000 2.074 233 K HA -0.063 4.257 4.320 0.000 0.000 0.209 233 K C 2.231 178.835 176.600 0.006 0.000 1.048 233 K CA 1.232 57.518 56.287 -0.002 0.000 0.926 233 K CB -0.420 32.075 32.500 -0.009 0.000 0.713 233 K HN 0.313 nan 8.250 nan 0.000 0.444 234 L N 0.543 121.772 121.223 0.010 0.000 2.376 234 L HA -0.082 4.258 4.340 0.000 0.000 0.219 234 L C 1.656 178.542 176.870 0.027 0.000 1.133 234 L CA 0.564 55.413 54.840 0.016 0.000 0.816 234 L CB -0.015 42.055 42.059 0.018 0.000 0.933 234 L HN 0.164 nan 8.230 nan 0.000 0.449 235 L N -1.104 120.139 121.223 0.033 0.000 2.667 235 L HA 0.145 4.485 4.340 0.000 0.000 0.232 235 L C 0.488 177.377 176.870 0.031 0.000 1.138 235 L CA -0.432 54.433 54.840 0.043 0.000 0.921 235 L CB 0.608 42.707 42.059 0.067 0.000 1.180 235 L HN -0.127 nan 8.230 nan 0.000 0.487 236 V N 1.599 121.525 119.914 0.021 0.000 2.617 236 V HA 0.050 4.170 4.120 0.000 0.000 0.304 236 V C 1.462 177.565 176.094 0.015 0.000 1.040 236 V CA 1.014 63.322 62.300 0.015 0.000 1.149 236 V CB 0.277 32.105 31.823 0.009 0.000 0.914 236 V HN 0.658 nan 8.190 nan 0.000 0.487 237 G N 4.410 113.219 108.800 0.014 0.000 2.356 237 G HA2 -0.287 3.674 3.960 0.000 0.000 0.296 237 G HA3 -0.287 3.674 3.960 0.000 0.000 0.296 237 G C 0.093 175.002 174.900 0.015 0.000 1.022 237 G CA 0.955 46.063 45.100 0.013 0.000 0.961 237 G HN 0.892 nan 8.290 nan 0.000 0.510 238 R N -0.420 120.092 120.500 0.021 0.000 2.629 238 R HA 0.486 4.826 4.340 0.000 0.000 0.266 238 R C -2.577 173.742 176.300 0.030 0.000 1.051 238 R CA -1.586 54.528 56.100 0.023 0.000 0.895 238 R CB 1.975 32.291 30.300 0.026 0.000 1.246 238 R HN 0.082 nan 8.270 nan 0.000 0.459 239 P HA 0.057 nan 4.420 nan 0.000 0.272 239 P C -0.288 177.046 177.300 0.056 0.000 1.223 239 P CA -0.134 62.988 63.100 0.036 0.000 0.784 239 P CB 0.728 32.443 31.700 0.025 0.000 0.923 240 T N -0.697 113.904 114.554 0.078 0.000 4.309 240 T HA 0.144 4.495 4.350 0.000 0.000 0.242 240 T C 0.328 175.138 174.700 0.183 0.000 1.142 240 T CA -0.617 61.565 62.100 0.136 0.000 1.042 240 T CB -0.889 68.069 68.868 0.150 0.000 1.366 240 T HN 0.108 nan 8.240 nan 0.000 0.942 241 K N 2.751 123.210 120.400 0.098 0.000 2.266 241 K HA 0.183 4.503 4.320 0.000 0.000 0.274 241 K C 0.778 177.387 176.600 0.015 0.000 1.090 241 K CA -0.715 55.565 56.287 -0.012 0.000 0.925 241 K CB 0.528 33.000 32.500 -0.047 0.000 1.225 241 K HN 0.722 nan 8.250 nan 0.000 0.458 242 W N 2.137 123.483 121.300 0.076 0.000 2.996 242 W HA 0.014 4.674 4.660 0.001 0.000 0.270 242 W C 1.184 177.743 176.519 0.066 0.000 1.280 242 W CA -0.378 56.999 57.345 0.054 0.000 1.549 242 W CB -0.728 28.754 29.460 0.037 0.000 1.079 242 W HN 0.538 nan 8.180 nan 0.000 0.629 243 Y N 3.241 123.183 120.300 -0.596 0.000 2.114 243 Y HA -0.294 4.257 4.550 0.001 0.000 0.282 243 Y C 1.928 177.738 175.900 -0.150 0.000 1.165 243 Y CA 2.636 60.450 58.100 -0.477 0.000 1.148 243 Y CB -0.539 37.534 38.460 -0.646 0.000 0.972 243 Y HN -0.234 nan 8.280 nan 0.000 0.504 244 D N -0.150 120.257 120.400 0.012 0.000 2.312 244 D HA -0.079 4.561 4.640 0.000 0.000 0.211 244 D C 1.920 178.192 176.300 -0.047 0.000 0.964 244 D CA 0.882 54.870 54.000 -0.019 0.000 0.877 244 D CB -0.072 40.757 40.800 0.049 0.000 0.924 244 D HN 0.433 nan 8.370 nan 0.000 0.515 245 L N -0.107 121.117 121.223 0.001 0.000 2.446 245 L HA 0.069 4.409 4.340 0.000 0.000 0.219 245 L C 2.255 179.121 176.870 -0.007 0.000 1.116 245 L CA -0.009 54.842 54.840 0.017 0.000 0.844 245 L CB 0.113 42.214 42.059 0.070 0.000 0.970 245 L HN 0.026 nan 8.230 nan 0.000 0.457 246 L N 0.820 122.032 121.223 -0.017 0.000 1.978 246 L HA -0.210 4.131 4.340 0.000 0.000 0.218 246 L C -0.079 176.731 176.870 -0.101 0.000 1.075 246 L CA 2.001 56.814 54.840 -0.045 0.000 0.767 246 L CB -1.889 40.128 42.059 -0.069 0.000 0.890 246 L HN 0.237 nan 8.230 nan 0.000 0.434 247 P HA -0.159 nan 4.420 nan 0.000 0.216 247 P C 1.873 179.118 177.300 -0.092 0.000 1.150 247 P CA 1.507 64.538 63.100 -0.115 0.000 0.843 247 P CB -0.084 31.555 31.700 -0.102 0.000 0.787 248 V N -0.022 119.849 119.914 -0.071 0.000 2.295 248 V HA -0.188 3.932 4.120 0.000 0.000 0.246 248 V C 2.815 178.867 176.094 -0.071 0.000 1.049 248 V CA 1.733 63.998 62.300 -0.057 0.000 1.024 248 V CB -1.182 30.620 31.823 -0.035 0.000 0.648 248 V HN -0.048 nan 8.190 nan 0.000 0.447 249 V N -0.179 119.692 119.914 -0.071 0.000 2.307 249 V HA -0.332 3.788 4.120 0.000 0.000 0.245 249 V C 2.434 178.448 176.094 -0.132 0.000 1.045 249 V CA 2.346 64.596 62.300 -0.084 0.000 1.024 249 V CB -0.733 31.052 31.823 -0.064 0.000 0.651 249 V HN 0.649 nan 8.190 nan 0.000 0.449 250 Q N -0.241 119.466 119.800 -0.156 0.000 2.029 250 Q HA -0.306 4.034 4.340 0.000 0.000 0.209 250 Q C 2.272 178.111 176.000 -0.269 0.000 0.999 250 Q CA 2.678 58.340 55.803 -0.234 0.000 0.857 250 Q CB -0.320 28.276 28.738 -0.236 0.000 0.926 250 Q HN 0.545 nan 8.270 nan 0.000 0.415 251 L N 0.526 121.634 121.223 -0.192 0.000 2.017 251 L HA -0.100 4.240 4.340 0.000 0.000 0.208 251 L C 2.344 179.122 176.870 -0.153 0.000 1.073 251 L CA 2.208 56.951 54.840 -0.162 0.000 0.745 251 L CB -0.857 41.145 42.059 -0.095 0.000 0.894 251 L HN 0.337 nan 8.230 nan 0.000 0.432 252 A N -0.356 122.390 122.820 -0.123 0.000 1.873 252 A HA -0.230 4.090 4.320 0.000 0.000 0.218 252 A C 2.254 179.761 177.584 -0.129 0.000 1.193 252 A CA 2.372 54.348 52.037 -0.102 0.000 0.629 252 A CB -1.054 17.900 19.000 -0.077 0.000 0.826 252 A HN 0.520 nan 8.150 nan 0.000 0.447 253 L N -0.756 120.369 121.223 -0.163 0.000 2.109 253 L HA -0.124 4.217 4.340 0.000 0.000 0.207 253 L C 2.097 178.830 176.870 -0.228 0.000 1.086 253 L CA 0.921 55.656 54.840 -0.175 0.000 0.760 253 L CB -0.622 41.330 42.059 -0.179 0.000 0.910 253 L HN 0.332 nan 8.230 nan 0.000 0.437 254 N N 0.317 118.817 118.700 -0.334 0.000 2.364 254 N HA -0.137 4.603 4.740 0.000 0.000 0.183 254 N C 1.038 176.441 175.510 -0.178 0.000 1.022 254 N CA 0.926 53.717 53.050 -0.432 0.000 0.883 254 N CB -0.191 37.777 38.487 -0.864 0.000 0.965 254 N HN 0.354 nan 8.380 nan 0.000 0.438 255 N N -0.206 118.402 118.700 -0.154 0.000 2.238 255 N HA 0.051 4.791 4.740 0.000 0.000 0.222 255 N C -0.528 174.874 175.510 -0.180 0.000 1.133 255 N CA 0.159 53.126 53.050 -0.139 0.000 0.854 255 N CB 0.728 39.133 38.487 -0.136 0.000 1.041 255 N HN -0.017 nan 8.380 nan 0.000 0.510 256 T N 0.788 115.248 114.554 -0.157 0.000 2.799 256 T HA 0.269 4.619 4.350 0.000 0.000 0.286 256 T C -0.053 174.580 174.700 -0.111 0.000 0.973 256 T CA -0.250 61.785 62.100 -0.108 0.000 1.035 256 T CB 0.736 69.561 68.868 -0.071 0.000 0.932 256 T HN 0.011 nan 8.240 nan 0.000 0.469 257 Y N 1.819 122.103 120.300 -0.028 0.000 2.497 257 Y HA 0.178 4.728 4.550 0.000 0.000 0.334 257 Y C 1.265 177.148 175.900 -0.029 0.000 1.199 257 Y CA 0.221 58.308 58.100 -0.023 0.000 1.425 257 Y CB 0.668 39.096 38.460 -0.052 0.000 1.291 257 Y HN 0.489 nan 8.280 nan 0.000 0.562 258 S N 5.673 121.467 115.700 0.157 0.000 2.466 258 S HA 0.264 4.734 4.470 0.000 0.000 0.313 258 S C -1.771 172.872 174.600 0.072 0.000 1.078 258 S CA -1.819 56.432 58.200 0.086 0.000 1.115 258 S CB 0.449 63.696 63.200 0.077 0.000 1.006 258 S HN 0.417 nan 8.310 nan 0.000 0.487 259 P HA -0.171 nan 4.420 nan 0.000 0.218 259 P C 1.551 178.813 177.300 -0.064 0.000 1.154 259 P CA 0.759 63.837 63.100 -0.037 0.000 0.872 259 P CB 0.097 31.764 31.700 -0.054 0.000 0.790 260 V N -1.006 118.869 119.914 -0.065 0.000 2.407 260 V HA -0.192 3.928 4.120 0.000 0.000 0.248 260 V C 2.048 178.106 176.094 -0.060 0.000 1.055 260 V CA 1.693 63.916 62.300 -0.129 0.000 1.049 260 V CB -0.858 30.859 31.823 -0.178 0.000 0.662 260 V HN 0.024 nan 8.190 nan 0.000 0.455 261 L N -0.787 120.464 121.223 0.046 0.000 2.249 261 L HA 0.142 4.482 4.340 0.000 0.000 0.207 261 L C 1.356 178.284 176.870 0.097 0.000 1.090 261 L CA 0.580 55.511 54.840 0.151 0.000 0.802 261 L CB -0.217 41.981 42.059 0.233 0.000 0.947 261 L HN 0.203 nan 8.230 nan 0.000 0.453 262 K N -1.218 119.171 120.400 -0.018 0.000 3.339 262 K HA -0.190 4.130 4.320 0.000 0.000 0.299 262 K C -1.217 175.165 176.600 -0.365 0.000 1.270 262 K CA 0.841 56.988 56.287 -0.234 0.000 0.875 262 K CB -2.345 29.910 32.500 -0.409 0.000 1.298 262 K HN 0.285 nan 8.250 nan 0.000 0.485 263 Y N -0.578 119.901 120.300 0.299 0.000 2.597 263 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 263 Y C 0.752 176.658 175.900 0.009 0.000 1.097 263 Y CA -0.617 57.610 58.100 0.211 0.000 1.037 263 Y CB 1.591 40.123 38.460 0.120 0.000 1.305 263 Y HN 0.087 nan 8.280 nan 0.000 0.463 264 T N -1.119 113.407 114.554 -0.047 0.000 2.922 264 T HA 0.319 4.669 4.350 0.000 0.000 0.285 264 T C -2.193 172.529 174.700 0.037 0.000 1.005 264 T CA -2.276 59.739 62.100 -0.143 0.000 1.061 264 T CB 1.827 70.490 68.868 -0.342 0.000 1.007 264 T HN 0.336 nan 8.240 nan 0.000 0.502 265 P HA -0.184 nan 4.420 nan 0.000 0.219 265 P C 1.336 178.771 177.300 0.224 0.000 1.146 265 P CA 1.157 64.303 63.100 0.077 0.000 0.808 265 P CB -0.196 31.497 31.700 -0.011 0.000 0.779 266 H N 1.057 120.250 119.070 0.206 0.000 2.293 266 H HA -0.113 4.443 4.556 0.000 0.000 0.300 266 H C 1.856 177.335 175.328 0.250 0.000 1.082 266 H CA 1.921 58.207 56.048 0.396 0.000 1.308 266 H CB -0.442 29.517 29.762 0.328 0.000 1.375 266 H HN 0.106 nan 8.280 nan 0.000 0.495 267 Q N 0.089 120.090 119.800 0.335 0.000 2.135 267 Q HA -0.121 4.220 4.340 0.000 0.000 0.204 267 Q C 2.748 178.776 176.000 0.046 0.000 0.981 267 Q CA 1.554 57.497 55.803 0.233 0.000 0.856 267 Q CB 0.033 28.914 28.738 0.239 0.000 0.902 267 Q HN 0.466 nan 8.270 nan 0.000 0.425 268 L N -0.355 120.864 121.223 -0.007 0.000 2.313 268 L HA -0.118 4.222 4.340 0.000 0.000 0.214 268 L C 2.051 178.810 176.870 -0.184 0.000 1.119 268 L CA 0.115 54.893 54.840 -0.104 0.000 0.809 268 L CB -0.166 41.855 42.059 -0.064 0.000 0.933 268 L HN 0.253 nan 8.230 nan 0.000 0.449 269 L N -0.834 120.214 121.223 -0.291 0.000 2.102 269 L HA -0.009 4.331 4.340 0.000 0.000 0.202 269 L C 1.748 178.209 176.870 -0.682 0.000 1.076 269 L CA 1.946 56.395 54.840 -0.652 0.000 0.761 269 L CB -0.243 41.091 42.059 -1.207 0.000 0.921 269 L HN 0.050 nan 8.230 nan 0.000 0.444 270 F N -1.142 118.644 119.950 -0.273 0.000 2.720 270 F HA 0.407 4.934 4.527 0.000 0.000 0.301 270 F C 1.805 177.558 175.800 -0.078 0.000 1.103 270 F CA 0.371 58.254 58.000 -0.195 0.000 1.291 270 F CB -0.025 38.797 39.000 -0.297 0.000 1.086 270 F HN 0.125 nan 8.300 nan 0.000 0.592 271 G N 1.816 110.672 108.800 0.094 0.000 2.168 271 G HA2 -0.325 3.636 3.960 0.000 0.000 0.263 271 G HA3 -0.325 3.636 3.960 0.000 0.000 0.263 271 G C 0.065 175.049 174.900 0.141 0.000 0.977 271 G CA 0.542 45.691 45.100 0.083 0.000 0.659 271 G HN 0.420 nan 8.290 nan 0.000 0.533 272 I N -0.287 120.413 120.570 0.218 0.000 2.787 272 I HA 0.327 4.497 4.170 0.000 0.000 0.294 272 I C -1.362 174.950 176.117 0.325 0.000 1.365 272 I CA -0.992 60.436 61.300 0.214 0.000 1.029 272 I CB 1.543 39.630 38.000 0.145 0.000 1.313 272 I HN -0.079 nan 8.210 nan 0.000 0.431 273 D N 4.268 124.790 120.400 0.203 0.000 2.382 273 D HA 0.243 4.883 4.640 0.000 0.000 0.240 273 D C 0.296 176.594 176.300 -0.004 0.000 1.146 273 D CA 0.337 54.364 54.000 0.045 0.000 0.897 273 D CB 1.287 42.080 40.800 -0.012 0.000 1.197 273 D HN 0.577 nan 8.370 nan 0.000 0.432 274 S N 1.303 116.882 115.700 -0.202 0.000 2.481 274 S HA 0.124 4.594 4.470 0.000 0.000 0.267 274 S C 0.602 175.139 174.600 -0.104 0.000 1.174 274 S CA -0.628 57.501 58.200 -0.118 0.000 1.027 274 S CB 0.226 63.351 63.200 -0.125 0.000 1.117 274 S HN 0.361 nan 8.310 nan 0.000 0.495 275 N N 1.882 120.533 118.700 -0.081 0.000 3.259 275 N HA 0.199 4.939 4.740 0.000 0.000 0.308 275 N C -0.344 175.126 175.510 -0.067 0.000 1.334 275 N CA -0.167 52.846 53.050 -0.062 0.000 1.202 275 N CB -0.925 37.534 38.487 -0.046 0.000 1.485 275 N HN 0.722 nan 8.380 nan 0.000 0.549 276 T N -1.967 112.538 114.554 -0.081 0.000 2.944 276 T HA 0.578 4.929 4.350 0.000 0.000 0.284 276 T C -2.520 172.161 174.700 -0.031 0.000 1.010 276 T CA -2.009 60.053 62.100 -0.063 0.000 1.025 276 T CB 1.105 69.917 68.868 -0.092 0.000 1.079 276 T HN 0.006 nan 8.240 nan 0.000 0.516 277 P HA 0.236 nan 4.420 nan 0.000 0.266 277 P C -0.228 177.173 177.300 0.168 0.000 1.195 277 P CA -0.007 63.097 63.100 0.008 0.000 0.768 277 P CB -0.315 31.451 31.700 0.111 0.000 0.838 278 F N -1.260 118.687 119.950 -0.005 0.000 3.091 278 F HA -0.242 4.285 4.527 0.000 0.000 0.288 278 F C 0.912 176.726 175.800 0.024 0.000 0.907 278 F CA 0.364 58.373 58.000 0.014 0.000 1.028 278 F CB -2.201 36.816 39.000 0.029 0.000 1.022 278 F HN 0.310 nan 8.300 nan 0.000 0.665 279 A N 1.095 123.972 122.820 0.096 0.000 2.548 279 A HA 0.124 4.444 4.320 0.000 0.000 0.247 279 A C 0.832 178.475 177.584 0.098 0.000 1.067 279 A CA 0.054 52.130 52.037 0.065 0.000 0.757 279 A CB 0.092 19.095 19.000 0.006 0.000 0.996 279 A HN 0.509 nan 8.150 nan 0.000 0.504 280 N N 2.227 121.003 118.700 0.127 0.000 2.483 280 N HA 0.011 4.751 4.740 0.000 0.000 0.264 280 N C 0.333 175.905 175.510 0.103 0.000 1.197 280 N CA 0.465 53.600 53.050 0.140 0.000 0.927 280 N CB 0.432 39.037 38.487 0.197 0.000 1.065 280 N HN 0.779 nan 8.380 nan 0.000 0.461 281 Q N 2.178 122.030 119.800 0.087 0.000 2.144 281 Q HA 0.149 4.489 4.340 0.000 0.000 0.305 281 Q C -0.743 175.295 176.000 0.064 0.000 0.876 281 Q CA -0.554 55.289 55.803 0.067 0.000 1.130 281 Q CB 0.279 29.045 28.738 0.046 0.000 1.267 281 Q HN 0.448 nan 8.270 nan 0.000 0.433 282 D N 2.082 122.529 120.400 0.078 0.000 2.144 282 D HA -0.128 4.512 4.640 0.000 0.000 0.199 282 D C 1.575 177.913 176.300 0.063 0.000 0.984 282 D CA 2.263 56.305 54.000 0.069 0.000 0.834 282 D CB 0.103 40.952 40.800 0.082 0.000 0.955 282 D HN 0.567 nan 8.370 nan 0.000 0.465 283 T N -1.421 113.175 114.554 0.070 0.000 3.235 283 T HA 0.119 4.469 4.350 0.000 0.000 0.251 283 T C 1.689 176.418 174.700 0.049 0.000 1.060 283 T CA -0.263 61.874 62.100 0.061 0.000 0.949 283 T CB -0.173 68.737 68.868 0.070 0.000 1.020 283 T HN -0.108 nan 8.240 nan 0.000 0.564 284 L N 1.455 122.704 121.223 0.044 0.000 2.187 284 L HA -0.027 4.313 4.340 0.000 0.000 0.213 284 L C 1.607 178.494 176.870 0.029 0.000 1.100 284 L CA 1.632 56.493 54.840 0.035 0.000 0.765 284 L CB -0.266 41.811 42.059 0.030 0.000 0.904 284 L HN 0.227 nan 8.230 nan 0.000 0.437 285 D N -1.350 119.068 120.400 0.029 0.000 2.354 285 D HA 0.142 4.782 4.640 0.000 0.000 0.209 285 D C 0.634 176.949 176.300 0.025 0.000 1.015 285 D CA 0.235 54.249 54.000 0.025 0.000 0.867 285 D CB 0.268 41.081 40.800 0.023 0.000 0.933 285 D HN 0.219 nan 8.370 nan 0.000 0.520 286 L N 1.041 122.282 121.223 0.030 0.000 2.399 286 L HA 0.248 4.588 4.340 0.000 0.000 0.266 286 L C 1.215 178.102 176.870 0.028 0.000 1.114 286 L CA -0.559 54.299 54.840 0.029 0.000 0.804 286 L CB 1.049 43.128 42.059 0.034 0.000 1.146 286 L HN -0.075 nan 8.230 nan 0.000 0.451 287 T N -1.525 113.044 114.554 0.024 0.000 2.813 287 T HA 0.095 4.445 4.350 0.000 0.000 0.297 287 T C 1.015 175.732 174.700 0.027 0.000 1.036 287 T CA -0.483 61.631 62.100 0.023 0.000 1.044 287 T CB 1.266 70.146 68.868 0.019 0.000 0.993 287 T HN 0.614 nan 8.240 nan 0.000 0.535 288 R N 0.666 121.182 120.500 0.027 0.000 2.091 288 R HA -0.096 4.244 4.340 0.000 0.000 0.238 288 R C 2.288 178.605 176.300 0.029 0.000 1.136 288 R CA 2.109 58.228 56.100 0.032 0.000 0.959 288 R CB -1.021 29.298 30.300 0.032 0.000 0.856 288 R HN 0.923 nan 8.270 nan 0.000 0.437 289 E N 0.035 120.249 120.200 0.023 0.000 2.058 289 E HA -0.214 4.136 4.350 0.000 0.000 0.194 289 E C 1.809 178.421 176.600 0.020 0.000 0.997 289 E CA 1.753 58.165 56.400 0.020 0.000 0.801 289 E CB -0.032 29.677 29.700 0.016 0.000 0.746 289 E HN 0.525 nan 8.360 nan 0.000 0.450 290 E N 0.384 120.596 120.200 0.021 0.000 2.077 290 E HA -0.228 4.122 4.350 0.000 0.000 0.193 290 E C 2.079 178.695 176.600 0.026 0.000 0.989 290 E CA 0.819 57.232 56.400 0.023 0.000 0.800 290 E CB -0.107 29.607 29.700 0.023 0.000 0.746 290 E HN 0.299 nan 8.360 nan 0.000 0.452 291 E N 0.878 121.096 120.200 0.031 0.000 2.058 291 E HA -0.175 4.175 4.350 0.000 0.000 0.194 291 E C 2.170 178.787 176.600 0.029 0.000 0.997 291 E CA 0.744 57.167 56.400 0.037 0.000 0.801 291 E CB 0.028 29.755 29.700 0.046 0.000 0.746 291 E HN 0.210 nan 8.360 nan 0.000 0.450 292 L N 0.422 121.660 121.223 0.025 0.000 2.141 292 L HA -0.143 4.197 4.340 0.000 0.000 0.209 292 L C 2.687 179.561 176.870 0.007 0.000 1.094 292 L CA 1.263 56.113 54.840 0.017 0.000 0.763 292 L CB -0.371 41.699 42.059 0.019 0.000 0.908 292 L HN 0.228 nan 8.230 nan 0.000 0.437 293 S N -0.347 115.359 115.700 0.010 0.000 2.446 293 S HA -0.123 4.347 4.470 0.000 0.000 0.225 293 S C 1.911 176.514 174.600 0.005 0.000 1.016 293 S CA 0.307 58.511 58.200 0.006 0.000 0.943 293 S CB -0.290 62.916 63.200 0.009 0.000 0.786 293 S HN 0.273 nan 8.310 nan 0.000 0.508 294 L N 0.870 122.100 121.223 0.011 0.000 2.083 294 L HA 0.140 4.480 4.340 0.000 0.000 0.209 294 L C 2.304 179.168 176.870 -0.010 0.000 1.083 294 L CA 1.303 56.151 54.840 0.013 0.000 0.752 294 L CB -0.617 41.460 42.059 0.030 0.000 0.899 294 L HN 0.436 nan 8.230 nan 0.000 0.433 295 L N -0.916 120.295 121.223 -0.019 0.000 2.046 295 L HA -0.232 4.108 4.340 0.000 0.000 0.208 295 L C 2.462 179.296 176.870 -0.061 0.000 1.077 295 L CA 1.756 56.562 54.840 -0.056 0.000 0.747 295 L CB -0.761 41.274 42.059 -0.039 0.000 0.896 295 L HN 0.400 nan 8.230 nan 0.000 0.432 296 Q N -0.458 119.322 119.800 -0.034 0.000 2.084 296 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 296 Q C 2.175 178.158 176.000 -0.028 0.000 0.978 296 Q CA 2.431 58.217 55.803 -0.029 0.000 0.844 296 Q CB -0.011 28.718 28.738 -0.015 0.000 0.898 296 Q HN 0.799 nan 8.270 nan 0.000 0.426 297 E N 0.726 120.914 120.200 -0.019 0.000 2.106 297 E HA -0.139 4.211 4.350 0.000 0.000 0.192 297 E C 1.721 178.312 176.600 -0.016 0.000 0.984 297 E CA 1.161 57.556 56.400 -0.007 0.000 0.806 297 E CB -0.745 28.960 29.700 0.009 0.000 0.750 297 E HN 0.478 nan 8.360 nan 0.000 0.458 298 I N 0.050 120.590 120.570 -0.051 0.000 2.163 298 I HA -0.294 3.876 4.170 0.000 0.000 0.243 298 I C 2.924 178.979 176.117 -0.104 0.000 1.085 298 I CA 1.650 62.883 61.300 -0.111 0.000 1.347 298 I CB -0.175 37.640 38.000 -0.310 0.000 1.044 298 I HN 0.208 nan 8.210 nan 0.000 0.408 299 R N 0.103 120.544 120.500 -0.099 0.000 2.081 299 R HA -0.149 4.191 4.340 0.000 0.000 0.235 299 R C 2.394 178.675 176.300 -0.031 0.000 1.131 299 R CA 2.093 58.150 56.100 -0.072 0.000 0.960 299 R CB -0.697 29.561 30.300 -0.070 0.000 0.856 299 R HN 0.520 nan 8.270 nan 0.000 0.436 300 T N -1.544 112.996 114.554 -0.023 0.000 2.904 300 T HA -0.075 4.275 4.350 0.000 0.000 0.267 300 T C 1.785 176.490 174.700 0.009 0.000 1.059 300 T CA 1.114 63.207 62.100 -0.011 0.000 1.137 300 T CB -0.122 68.740 68.868 -0.010 0.000 0.879 300 T HN 0.220 nan 8.240 nan 0.000 0.467 301 S N 0.942 116.657 115.700 0.024 0.000 2.743 301 S HA 0.338 4.808 4.470 0.000 0.000 0.230 301 S C 0.414 175.070 174.600 0.094 0.000 0.950 301 S CA -0.751 57.482 58.200 0.056 0.000 0.976 301 S CB -1.037 62.202 63.200 0.064 0.000 0.779 301 S HN 0.494 nan 8.310 nan 0.000 0.487 302 L N 2.396 123.672 121.223 0.088 0.000 2.397 302 L HA 0.307 4.647 4.340 0.000 0.000 0.271 302 L C 0.493 177.468 176.870 0.175 0.000 1.148 302 L CA -1.040 53.887 54.840 0.145 0.000 0.825 302 L CB 0.306 42.437 42.059 0.120 0.000 1.117 302 L HN 0.419 nan 8.230 nan 0.000 0.456 303 Y N 2.952 123.309 120.300 0.095 0.000 2.805 303 Y HA -0.098 4.452 4.550 0.000 0.000 0.331 303 Y C -0.245 175.729 175.900 0.125 0.000 1.241 303 Y CA 0.139 58.291 58.100 0.087 0.000 1.546 303 Y CB -0.050 38.446 38.460 0.059 0.000 1.248 303 Y HN 0.426 nan 8.280 nan 0.000 0.559 304 H N 8.297 126.978 119.070 -0.647 0.000 2.646 304 H HA 0.466 5.023 4.556 0.000 0.000 0.328 304 H C -2.484 172.364 175.328 -0.800 0.000 0.998 304 H CA -2.425 53.251 56.048 -0.620 0.000 1.225 304 H CB 0.958 30.563 29.762 -0.261 0.000 1.457 304 H HN 0.563 nan 8.280 nan 0.000 0.505 305 P HA 0.166 nan 4.420 nan 0.000 0.274 305 P C -0.864 176.125 177.300 -0.518 0.000 1.237 305 P CA -0.501 62.181 63.100 -0.698 0.000 0.793 305 P CB 1.214 32.687 31.700 -0.378 0.000 0.977 306 S N -0.959 114.603 115.700 -0.231 0.000 2.607 306 S HA 0.487 4.957 4.470 0.000 0.000 0.303 306 S C 0.084 174.636 174.600 -0.079 0.000 1.086 306 S CA -0.657 57.464 58.200 -0.131 0.000 0.995 306 S CB 0.593 63.757 63.200 -0.059 0.000 1.084 306 S HN 0.681 nan 8.310 nan 0.000 0.507 307 T N 0.221 114.746 114.554 -0.049 0.000 2.946 307 T HA 0.310 4.660 4.350 0.000 0.000 0.312 307 T C -2.413 172.275 174.700 -0.019 0.000 1.066 307 T CA -0.600 61.483 62.100 -0.028 0.000 1.138 307 T CB -0.922 67.937 68.868 -0.014 0.000 1.014 307 T HN 0.485 nan 8.240 nan 0.000 0.544 308 P HA 0.336 nan 4.420 nan 0.000 0.274 308 P C -2.337 174.962 177.300 -0.002 0.000 1.256 308 P CA -1.605 61.492 63.100 -0.005 0.000 0.795 308 P CB -0.579 31.119 31.700 -0.002 0.000 1.038 309 P HA 0.122 nan 4.420 nan 0.000 0.271 309 P C -0.464 176.839 177.300 0.005 0.000 1.216 309 P CA -0.049 63.054 63.100 0.004 0.000 0.771 309 P CB 0.223 31.927 31.700 0.007 0.000 0.864 310 A N 3.672 126.494 122.820 0.004 0.000 2.536 310 A HA 0.275 4.596 4.320 0.000 0.000 0.234 310 A C 0.876 178.469 177.584 0.014 0.000 1.076 310 A CA 0.146 52.186 52.037 0.006 0.000 0.769 310 A CB -0.559 18.443 19.000 0.004 0.000 1.020 310 A HN 0.671 nan 8.150 nan 0.000 0.508 311 S N 0.647 116.360 115.700 0.021 0.000 2.617 311 S HA 0.326 4.796 4.470 0.000 0.000 0.269 311 S C 1.231 175.850 174.600 0.032 0.000 1.292 311 S CA -0.064 58.153 58.200 0.029 0.000 1.010 311 S CB 1.124 64.347 63.200 0.038 0.000 0.944 311 S HN 1.440 nan 8.310 nan 0.000 0.536 312 S N 1.315 117.033 115.700 0.030 0.000 2.423 312 S HA -0.154 4.316 4.470 0.000 0.000 0.238 312 S C 0.859 175.481 174.600 0.037 0.000 1.028 312 S CA 0.883 59.101 58.200 0.030 0.000 1.000 312 S CB -0.564 62.651 63.200 0.026 0.000 0.797 312 S HN 0.792 nan 8.310 nan 0.000 0.487 313 R N 1.600 122.129 120.500 0.048 0.000 2.681 313 R HA 0.317 4.657 4.340 0.000 0.000 0.277 313 R C -0.784 175.573 176.300 0.094 0.000 1.563 313 R CA -0.050 56.086 56.100 0.060 0.000 1.673 313 R CB 1.213 31.541 30.300 0.048 0.000 1.258 313 R HN 0.504 nan 8.270 nan 0.000 0.650 314 S N -0.017 115.743 115.700 0.101 0.000 2.718 314 S HA 0.639 5.109 4.470 0.000 0.000 0.300 314 S C -0.437 174.291 174.600 0.212 0.000 1.117 314 S CA -0.861 57.426 58.200 0.145 0.000 1.002 314 S CB 1.626 64.864 63.200 0.062 0.000 1.092 314 S HN 0.471 nan 8.310 nan 0.000 0.542 315 W N -0.158 121.144 121.300 0.004 0.000 2.819 315 W HA 0.763 5.423 4.660 0.000 0.000 0.337 315 W C -1.626 174.897 176.519 0.007 0.000 1.077 315 W CA -1.072 56.272 57.345 -0.001 0.000 1.226 315 W CB 0.821 30.273 29.460 -0.014 0.000 1.419 315 W HN 0.564 nan 8.180 nan 0.000 0.502 316 S N 4.088 119.765 115.700 -0.038 0.000 2.500 316 S HA 0.566 5.036 4.470 0.000 0.000 0.301 316 S C -2.325 172.246 174.600 -0.048 0.000 1.092 316 S CA -0.985 57.076 58.200 -0.232 0.000 1.030 316 S CB 2.131 65.259 63.200 -0.120 0.000 1.031 316 S HN 0.259 nan 8.310 nan 0.000 0.483 317 P HA 0.404 nan 4.420 nan 0.000 0.278 317 P C -1.156 176.199 177.300 0.092 0.000 1.238 317 P CA -0.404 62.766 63.100 0.117 0.000 0.794 317 P CB 0.670 32.397 31.700 0.046 0.000 0.955 318 V N 2.672 122.665 119.914 0.131 0.000 2.680 318 V HA 0.159 4.280 4.120 0.000 0.000 0.309 318 V C 0.268 176.406 176.094 0.073 0.000 1.052 318 V CA -1.033 61.316 62.300 0.081 0.000 0.908 318 V CB 2.256 34.125 31.823 0.076 0.000 1.001 318 V HN 0.309 nan 8.190 nan 0.000 0.431 319 V N 4.074 124.019 119.914 0.052 0.000 2.584 319 V HA 0.354 4.474 4.120 0.000 0.000 0.303 319 V C 1.523 177.643 176.094 0.043 0.000 1.035 319 V CA 1.638 63.965 62.300 0.045 0.000 1.172 319 V CB -0.180 31.663 31.823 0.033 0.000 0.896 319 V HN 1.390 nan 8.190 nan 0.000 0.486 320 G N 2.943 111.769 108.800 0.043 0.000 2.217 320 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 320 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 320 G C 0.316 175.238 174.900 0.036 0.000 0.990 320 G CA 0.360 45.481 45.100 0.035 0.000 0.627 320 G HN 0.849 nan 8.290 nan 0.000 0.522 321 Q N 0.453 120.283 119.800 0.050 0.000 2.361 321 Q HA 0.513 4.853 4.340 0.000 0.000 0.276 321 Q C 0.487 176.505 176.000 0.028 0.000 1.022 321 Q CA -0.228 55.602 55.803 0.045 0.000 0.898 321 Q CB 0.272 29.063 28.738 0.088 0.000 1.246 321 Q HN 0.455 nan 8.270 nan 0.000 0.410 322 L N 4.168 125.387 121.223 -0.006 0.000 2.331 322 L HA 0.438 4.778 4.340 0.000 0.000 0.278 322 L C -0.515 176.313 176.870 -0.070 0.000 1.106 322 L CA -0.392 54.433 54.840 -0.025 0.000 0.824 322 L CB 1.175 43.212 42.059 -0.038 0.000 1.142 322 L HN 0.466 nan 8.230 nan 0.000 0.443 323 V N 3.192 123.076 119.914 -0.049 0.000 3.120 323 V HA 0.377 4.497 4.120 0.000 0.000 0.303 323 V C -1.181 174.899 176.094 -0.023 0.000 1.238 323 V CA -0.541 61.717 62.300 -0.069 0.000 1.008 323 V CB 2.846 34.700 31.823 0.053 0.000 1.064 323 V HN 0.761 nan 8.190 nan 0.000 0.434 324 Q N 2.156 121.931 119.800 -0.042 0.000 2.304 324 Q HA 0.443 4.783 4.340 0.000 0.000 0.270 324 Q C -0.993 175.181 176.000 0.290 0.000 1.035 324 Q CA -0.470 55.384 55.803 0.084 0.000 0.781 324 Q CB 2.920 31.644 28.738 -0.024 0.000 1.261 324 Q HN 0.735 nan 8.270 nan 0.000 0.444 325 E N 2.455 122.872 120.200 0.361 0.000 2.338 325 E HA 0.104 4.454 4.350 0.000 0.000 0.272 325 E C -0.563 176.308 176.600 0.452 0.000 1.029 325 E CA -0.401 56.245 56.400 0.410 0.000 0.872 325 E CB 0.903 30.819 29.700 0.361 0.000 1.015 325 E HN 0.376 nan 8.360 nan 0.000 0.417 326 R N 3.571 124.233 120.500 0.270 0.000 2.442 326 R HA 0.084 4.424 4.340 0.000 0.000 0.291 326 R C -0.821 175.301 176.300 -0.296 0.000 1.069 326 R CA -0.493 55.441 56.100 -0.277 0.000 1.022 326 R CB 0.611 30.603 30.300 -0.513 0.000 0.976 326 R HN 0.314 nan 8.270 nan 0.000 0.443 327 V N 6.366 125.955 119.914 -0.542 0.000 2.434 327 V HA -0.074 4.046 4.120 0.000 0.000 0.281 327 V C 1.696 177.534 176.094 -0.426 0.000 1.005 327 V CA 0.806 62.760 62.300 -0.576 0.000 1.089 327 V CB 0.029 31.471 31.823 -0.635 0.000 0.978 327 V HN 1.082 nan 8.190 nan 0.000 0.474 328 A N 6.292 128.879 122.820 -0.387 0.000 1.873 328 A HA -0.186 4.134 4.320 0.000 0.000 0.219 328 A C 1.451 178.771 177.584 -0.441 0.000 1.269 328 A CA 1.697 53.330 52.037 -0.674 0.000 0.671 328 A CB -0.189 18.354 19.000 -0.763 0.000 0.842 328 A HN 0.759 nan 8.150 nan 0.000 0.460 329 R N -0.089 120.256 120.500 -0.258 0.000 2.547 329 R HA 0.306 4.646 4.340 0.000 0.000 0.280 329 R C -2.864 173.357 176.300 -0.131 0.000 1.630 329 R CA -1.377 54.626 56.100 -0.161 0.000 1.470 329 R CB 1.200 31.453 30.300 -0.078 0.000 1.178 329 R HN 0.427 nan 8.270 nan 0.000 0.591 330 P HA 0.149 nan 4.420 nan 0.000 0.271 330 P C -0.301 176.938 177.300 -0.101 0.000 1.216 330 P CA -0.242 62.767 63.100 -0.152 0.000 0.771 330 P CB 1.206 32.788 31.700 -0.195 0.000 0.864 331 A N 2.765 125.538 122.820 -0.077 0.000 2.346 331 A HA 0.260 4.580 4.320 0.000 0.000 0.252 331 A C 0.748 178.299 177.584 -0.056 0.000 1.089 331 A CA -0.271 51.734 52.037 -0.054 0.000 0.797 331 A CB -0.262 18.715 19.000 -0.039 0.000 1.047 331 A HN 0.611 nan 8.150 nan 0.000 0.494 332 S N -0.296 115.379 115.700 -0.042 0.000 2.552 332 S HA 0.225 4.695 4.470 0.000 0.000 0.289 332 S C 0.752 175.329 174.600 -0.038 0.000 1.304 332 S CA 0.510 58.686 58.200 -0.039 0.000 1.063 332 S CB -0.778 62.404 63.200 -0.028 0.000 0.848 332 S HN 1.196 nan 8.310 nan 0.000 0.499 333 L N 1.596 122.796 121.223 -0.040 0.000 4.232 333 L HA -0.206 4.134 4.340 0.000 0.000 0.415 333 L C 0.311 177.154 176.870 -0.044 0.000 1.168 333 L CA 0.471 55.289 54.840 -0.037 0.000 0.966 333 L CB -1.219 40.824 42.059 -0.028 0.000 2.052 333 L HN 0.611 nan 8.230 nan 0.000 0.887 334 R N -0.140 120.325 120.500 -0.057 0.000 2.787 334 R HA 0.647 4.987 4.340 0.000 0.000 0.271 334 R C -2.032 174.217 176.300 -0.085 0.000 0.993 334 R CA -1.942 54.118 56.100 -0.066 0.000 0.993 334 R CB 0.481 30.738 30.300 -0.071 0.000 1.155 334 R HN -0.209 nan 8.270 nan 0.000 0.486 335 P HA 0.204 nan 4.420 nan 0.000 0.268 335 P C 0.198 177.392 177.300 -0.177 0.000 1.208 335 P CA -0.100 62.952 63.100 -0.080 0.000 0.777 335 P CB 0.708 32.384 31.700 -0.041 0.000 0.875 336 R N -0.052 120.307 120.500 -0.236 0.000 2.362 336 R HA 0.155 4.495 4.340 0.000 0.000 0.227 336 R C -0.527 175.285 176.300 -0.813 0.000 0.905 336 R CA 0.108 55.885 56.100 -0.539 0.000 1.067 336 R CB 0.228 30.155 30.300 -0.622 0.000 1.078 336 R HN 0.538 nan 8.270 nan 0.000 0.516 337 W N -0.276 120.905 121.300 -0.199 0.000 2.915 337 W HA 0.368 5.028 4.660 0.000 0.000 0.337 337 W C 0.285 176.655 176.519 -0.249 0.000 1.102 337 W CA -0.937 56.291 57.345 -0.195 0.000 1.224 337 W CB 0.806 30.209 29.460 -0.095 0.000 1.416 337 W HN -0.065 nan 8.180 nan 0.000 0.503 338 H N 1.265 120.420 119.070 0.142 0.000 2.597 338 H HA 0.234 4.790 4.556 0.000 0.000 0.370 338 H C 0.220 175.591 175.328 0.072 0.000 1.281 338 H CA -0.250 55.800 56.048 0.005 0.000 1.422 338 H CB 0.751 30.460 29.762 -0.088 0.000 1.524 338 H HN 0.232 nan 8.280 nan 0.000 0.607 339 K N 1.243 121.761 120.400 0.197 0.000 2.286 339 K HA 0.128 4.448 4.320 0.000 0.000 0.256 339 K C -2.363 174.306 176.600 0.115 0.000 0.999 339 K CA -1.191 55.172 56.287 0.126 0.000 0.908 339 K CB -0.583 31.981 32.500 0.106 0.000 0.981 339 K HN 0.307 nan 8.250 nan 0.000 0.500 340 P HA -0.010 nan 4.420 nan 0.000 0.266 340 P C -1.031 176.302 177.300 0.056 0.000 1.195 340 P CA 0.214 63.337 63.100 0.037 0.000 0.768 340 P CB 0.842 32.545 31.700 0.004 0.000 0.838 341 S N 0.664 116.399 115.700 0.058 0.000 2.704 341 S HA 0.709 5.179 4.470 0.000 0.000 0.296 341 S C -0.678 173.952 174.600 0.049 0.000 1.138 341 S CA -0.758 57.479 58.200 0.063 0.000 0.875 341 S CB 1.351 64.603 63.200 0.087 0.000 1.151 341 S HN 0.293 nan 8.310 nan 0.000 0.500 342 T N 1.309 115.892 114.554 0.048 0.000 2.855 342 T HA 0.489 4.839 4.350 0.000 0.000 0.281 342 T C -0.308 174.426 174.700 0.057 0.000 1.007 342 T CA -0.605 61.521 62.100 0.045 0.000 1.009 342 T CB 1.274 70.162 68.868 0.033 0.000 0.983 342 T HN 0.436 nan 8.240 nan 0.000 0.455 343 V N 4.741 124.694 119.914 0.065 0.000 2.421 343 V HA 0.092 4.212 4.120 0.000 0.000 0.271 343 V C 1.290 177.417 176.094 0.055 0.000 1.031 343 V CA 0.176 62.521 62.300 0.074 0.000 1.032 343 V CB -0.267 31.612 31.823 0.094 0.000 1.009 343 V HN 0.816 nan 8.190 nan 0.000 0.477 344 L N 3.012 124.265 121.223 0.050 0.000 2.084 344 L HA 0.219 4.559 4.340 0.000 0.000 0.202 344 L C 1.223 178.114 176.870 0.036 0.000 1.074 344 L CA 1.107 55.970 54.840 0.038 0.000 0.757 344 L CB -0.018 42.062 42.059 0.034 0.000 0.918 344 L HN 0.472 nan 8.230 nan 0.000 0.444 345 K N 0.048 120.471 120.400 0.039 0.000 2.469 345 K HA 0.410 4.731 4.320 0.000 0.000 0.254 345 K C -1.562 175.059 176.600 0.035 0.000 0.939 345 K CA -0.475 55.832 56.287 0.033 0.000 0.812 345 K CB 2.966 35.484 32.500 0.030 0.000 1.301 345 K HN -0.333 nan 8.250 nan 0.000 0.433 346 V N 6.115 126.046 119.914 0.028 0.000 2.275 346 V HA 0.203 4.323 4.120 0.000 0.000 0.272 346 V C 1.490 177.594 176.094 0.015 0.000 1.028 346 V CA -0.304 62.008 62.300 0.020 0.000 0.810 346 V CB 0.817 32.649 31.823 0.016 0.000 1.043 346 V HN 0.716 nan 8.190 nan 0.000 0.453 347 L N 3.141 124.375 121.223 0.018 0.000 2.093 347 L HA -0.004 4.336 4.340 0.000 0.000 0.208 347 L C 0.939 177.818 176.870 0.015 0.000 1.085 347 L CA 1.263 56.116 54.840 0.021 0.000 0.755 347 L CB -0.179 41.899 42.059 0.031 0.000 0.904 347 L HN 0.915 nan 8.230 nan 0.000 0.435 348 N N -3.871 114.832 118.700 0.004 0.000 3.179 348 N HA 0.207 4.947 4.740 0.000 0.000 0.250 348 N C -2.656 172.837 175.510 -0.029 0.000 1.507 348 N CA -1.437 51.610 53.050 -0.005 0.000 0.883 348 N CB 0.289 38.779 38.487 0.005 0.000 1.435 348 N HN -0.397 nan 8.380 nan 0.000 0.532 349 P HA 0.116 nan 4.420 nan 0.000 0.239 349 P C 0.085 177.312 177.300 -0.121 0.000 1.184 349 P CA 0.790 63.844 63.100 -0.077 0.000 0.760 349 P CB 0.159 31.820 31.700 -0.065 0.000 0.884 350 R N -2.350 118.097 120.500 -0.088 0.000 2.541 350 R HA 0.210 4.550 4.340 0.000 0.000 0.332 350 R C -0.173 176.074 176.300 -0.089 0.000 0.951 350 R CA 0.295 56.331 56.100 -0.107 0.000 1.136 350 R CB 0.914 31.176 30.300 -0.063 0.000 1.449 350 R HN 0.082 nan 8.270 nan 0.000 0.531 351 T N 0.286 114.809 114.554 -0.052 0.000 2.876 351 T HA 0.560 4.910 4.350 0.000 0.000 0.289 351 T C -0.929 173.769 174.700 -0.003 0.000 1.014 351 T CA -0.516 61.570 62.100 -0.023 0.000 0.986 351 T CB 2.882 71.755 68.868 0.008 0.000 1.021 351 T HN -0.251 nan 8.240 nan 0.000 0.458 352 V N 2.015 121.940 119.914 0.020 0.000 3.087 352 V HA 0.530 4.650 4.120 0.000 0.000 0.306 352 V C -0.894 175.234 176.094 0.056 0.000 1.187 352 V CA -0.766 61.558 62.300 0.041 0.000 0.999 352 V CB 2.664 34.522 31.823 0.059 0.000 1.049 352 V HN 0.777 nan 8.190 nan 0.000 0.431 353 V N 5.370 125.317 119.914 0.054 0.000 2.427 353 V HA 0.591 4.712 4.120 0.000 0.000 0.286 353 V C -0.229 175.902 176.094 0.061 0.000 1.034 353 V CA -0.331 62.002 62.300 0.055 0.000 0.893 353 V CB 1.375 33.225 31.823 0.045 0.000 0.982 353 V HN 0.724 nan 8.190 nan 0.000 0.452 354 I N 2.726 123.335 120.570 0.065 0.000 2.785 354 I HA 0.625 4.795 4.170 0.000 0.000 0.302 354 I C -0.765 175.379 176.117 0.046 0.000 1.069 354 I CA -1.209 60.130 61.300 0.065 0.000 1.045 354 I CB 1.890 39.944 38.000 0.090 0.000 1.236 354 I HN 0.410 nan 8.210 nan 0.000 0.429 355 L N 5.522 126.768 121.223 0.038 0.000 2.363 355 L HA 0.303 4.643 4.340 0.000 0.000 0.286 355 L C -0.024 176.858 176.870 0.020 0.000 1.106 355 L CA 0.243 55.095 54.840 0.020 0.000 0.859 355 L CB -0.622 41.447 42.059 0.017 0.000 1.223 355 L HN 0.814 nan 8.230 nan 0.000 0.446 356 D N 2.317 122.716 120.400 -0.003 0.000 2.398 356 D HA -0.037 4.603 4.640 0.000 0.000 0.247 356 D C 1.147 177.412 176.300 -0.058 0.000 1.227 356 D CA 0.647 54.644 54.000 -0.006 0.000 0.980 356 D CB 0.289 41.071 40.800 -0.030 0.000 1.106 356 D HN 0.750 nan 8.370 nan 0.000 0.493 357 H N -1.018 117.992 119.070 -0.100 0.000 2.457 357 H HA -0.045 4.511 4.556 0.000 0.000 0.297 357 H C 1.445 176.732 175.328 -0.068 0.000 1.092 357 H CA 1.200 57.194 56.048 -0.091 0.000 1.309 357 H CB -0.300 29.359 29.762 -0.172 0.000 1.382 357 H HN 0.270 nan 8.280 nan 0.000 0.535 358 L N 0.396 121.172 121.223 -0.746 0.000 2.611 358 L HA 0.243 4.583 4.340 0.000 0.000 0.229 358 L C 1.128 177.876 176.870 -0.203 0.000 1.137 358 L CA 0.372 54.947 54.840 -0.442 0.000 0.901 358 L CB 0.084 41.847 42.059 -0.495 0.000 1.098 358 L HN 0.785 nan 8.230 nan 0.000 0.456 359 G N 0.775 109.486 108.800 -0.149 0.000 2.212 359 G HA2 -0.233 3.727 3.960 0.000 0.000 0.255 359 G HA3 -0.233 3.727 3.960 0.000 0.000 0.255 359 G C -0.338 174.523 174.900 -0.064 0.000 1.062 359 G CA -0.171 44.884 45.100 -0.075 0.000 0.815 359 G HN 0.415 nan 8.290 nan 0.000 0.497 360 N N -0.260 118.396 118.700 -0.074 0.000 2.240 360 N HA 0.414 5.154 4.740 0.000 0.000 0.302 360 N C -0.460 175.036 175.510 -0.024 0.000 1.106 360 N CA -0.953 52.069 53.050 -0.047 0.000 0.778 360 N CB 0.816 39.270 38.487 -0.056 0.000 1.431 360 N HN 0.163 nan 8.380 nan 0.000 0.479 361 N N 0.573 119.269 118.700 -0.007 0.000 2.468 361 N HA 0.128 4.868 4.740 0.000 0.000 0.265 361 N C -0.257 175.262 175.510 0.014 0.000 1.199 361 N CA 0.373 53.428 53.050 0.009 0.000 0.928 361 N CB 0.750 39.245 38.487 0.014 0.000 1.059 361 N HN 0.337 nan 8.380 nan 0.000 0.467 362 R N 1.019 121.536 120.500 0.029 0.000 2.533 362 R HA 0.335 4.676 4.340 0.000 0.000 0.288 362 R C -1.322 175.013 176.300 0.058 0.000 1.039 362 R CA -0.566 55.558 56.100 0.041 0.000 0.909 362 R CB 0.989 31.317 30.300 0.047 0.000 1.195 362 R HN 0.458 nan 8.270 nan 0.000 0.438 363 T N 4.026 118.616 114.554 0.060 0.000 2.743 363 T HA 0.387 4.737 4.350 0.000 0.000 0.293 363 T C -0.240 174.506 174.700 0.077 0.000 0.945 363 T CA -0.511 61.628 62.100 0.066 0.000 1.030 363 T CB 0.938 69.847 68.868 0.067 0.000 0.912 363 T HN 0.411 nan 8.240 nan 0.000 0.483 364 V N 0.601 120.560 119.914 0.074 0.000 2.925 364 V HA 0.821 4.941 4.120 0.000 0.000 0.311 364 V C 0.006 176.114 176.094 0.024 0.000 1.104 364 V CA -1.063 61.285 62.300 0.080 0.000 0.954 364 V CB 2.045 33.944 31.823 0.128 0.000 1.022 364 V HN 0.731 nan 8.190 nan 0.000 0.427 365 S N 2.016 117.688 115.700 -0.046 0.000 2.565 365 S HA 0.354 4.824 4.470 0.000 0.000 0.276 365 S C 1.224 175.792 174.600 -0.054 0.000 1.326 365 S CA -0.051 58.026 58.200 -0.204 0.000 1.045 365 S CB 0.548 63.320 63.200 -0.714 0.000 0.918 365 S HN 1.231 nan 8.310 nan 0.000 0.505 366 I N 1.143 121.673 120.570 -0.067 0.000 2.700 366 I HA -0.025 4.145 4.170 0.000 0.000 0.261 366 I C 1.046 177.256 176.117 0.155 0.000 1.219 366 I CA 1.201 62.507 61.300 0.011 0.000 1.463 366 I CB -0.273 37.553 38.000 -0.289 0.000 1.092 366 I HN 0.420 nan 8.210 nan 0.000 0.452 367 D N 1.823 122.291 120.400 0.113 0.000 2.264 367 D HA -0.105 4.535 4.640 0.000 0.000 0.208 367 D C 1.157 177.624 176.300 0.278 0.000 0.966 367 D CA 0.895 55.032 54.000 0.229 0.000 0.864 367 D CB -0.288 40.695 40.800 0.304 0.000 0.933 367 D HN 0.500 nan 8.370 nan 0.000 0.499 368 N N 0.194 119.043 118.700 0.248 0.000 2.295 368 N HA 0.133 4.873 4.740 0.000 0.000 0.221 368 N C -0.140 175.596 175.510 0.376 0.000 1.129 368 N CA 0.092 53.303 53.050 0.268 0.000 0.836 368 N CB 1.165 39.785 38.487 0.221 0.000 1.040 368 N HN 0.208 nan 8.380 nan 0.000 0.494 369 L N 0.525 122.021 121.223 0.455 0.000 2.371 369 L HA 0.483 4.823 4.340 0.000 0.000 0.262 369 L C -0.320 176.784 176.870 0.390 0.000 1.006 369 L CA -0.952 54.177 54.840 0.481 0.000 0.818 369 L CB 2.382 44.754 42.059 0.522 0.000 1.354 369 L HN -0.027 nan 8.230 nan 0.000 0.415 370 K N 1.150 121.493 120.400 -0.095 0.000 2.375 370 K HA 0.657 4.977 4.320 0.000 0.000 0.249 370 K C -2.929 173.173 176.600 -0.830 0.000 0.942 370 K CA -1.906 54.025 56.287 -0.593 0.000 0.806 370 K CB 2.235 34.171 32.500 -0.940 0.000 1.227 370 K HN 0.105 nan 8.250 nan 0.000 0.430 371 P HA 0.038 nan 4.420 nan 0.000 0.282 371 P C -0.625 176.334 177.300 -0.567 0.000 1.262 371 P CA -0.143 62.423 63.100 -0.889 0.000 0.773 371 P CB 0.844 31.972 31.700 -0.953 0.000 0.879 372 T N 2.721 117.041 114.554 -0.389 0.000 2.908 372 T HA 0.172 4.522 4.350 0.000 0.000 0.301 372 T C 0.833 175.360 174.700 -0.289 0.000 1.019 372 T CA 0.274 62.194 62.100 -0.299 0.000 1.152 372 T CB -0.233 68.527 68.868 -0.179 0.000 0.966 372 T HN 0.453 nan 8.240 nan 0.000 0.540 373 S N 3.742 119.245 115.700 -0.329 0.000 2.654 373 S HA 0.644 5.114 4.470 0.000 0.000 0.283 373 S C -0.386 173.987 174.600 -0.378 0.000 1.180 373 S CA -0.959 56.970 58.200 -0.452 0.000 1.021 373 S CB 0.806 63.600 63.200 -0.678 0.000 1.018 373 S HN 0.901 nan 8.310 nan 0.000 0.532 374 H N 0.000 119.016 119.070 -0.089 0.000 2.539 374 H HA 0.000 4.556 4.556 0.000 0.000 0.296 374 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 374 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 374 H HN 0.000 nan 8.280 nan 0.000 0.496