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 1kxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPTTFVHLFE WNWQDVAQEc EQYLGPKGYA AVQVSPPNEH ITGSQWWTRY DATA SEQUENCE QPVSYELQSR GGNRAQFIDM VNRcSAAGVD IYVDTLINHM AAGSGTGTAG DATA SEQUENCE NSFGNKSFPI YSPQDFHESc TINNSDYGND RYRVQNcELV GLADLDTASN DATA SEQUENCE YVQNTIAAYI NDLQAIGVKG FRFNASKHVA ASDIQSLMAK VNGSPVVFQE DATA SEQUENCE VIDQGGEAVG ASEYLSTGLV TEFKYSTELG NTFRNGSLAW LSNFGEGWGF DATA SEQUENCE MPSSSAVVFV DNHDNQRGHG GAGNVITFED GRLYDLANVF MLAYPYGYPK DATA SEQUENCE VMSSYDFHGD TDAGGPNVPV HNNGNLEcFA SNWKcEHRWS YIAGGVDFRN DATA SEQUENCE NTADNWAVTN WWDNTNNQIS FGRGSSGHMA INKEDSTLTA TVQTDMASGQ DATA SEQUENCE YcNVLKGELS ADAKScSGEV ITVNSDGTIN LNIGAWDAMA IHKNAKLN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.691 174.700 -0.015 0.000 1.109 1 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 2 P HA 0.268 nan 4.420 nan 0.000 0.276 2 P C 0.437 177.774 177.300 0.061 0.000 1.243 2 P CA -0.119 62.998 63.100 0.027 0.000 0.768 2 P CB 0.879 32.597 31.700 0.029 0.000 0.856 3 T N -1.410 113.213 114.554 0.114 0.000 3.046 3 T HA 0.163 4.490 4.350 -0.038 0.000 0.270 3 T C 0.321 175.255 174.700 0.391 0.000 0.920 3 T CA 0.063 62.283 62.100 0.201 0.000 0.874 3 T CB -0.089 68.908 68.868 0.216 0.000 1.214 3 T HN 0.345 nan 8.240 nan 0.000 0.536 4 T N 2.575 117.330 114.554 0.334 0.000 2.893 4 T HA 0.698 5.025 4.350 -0.038 0.000 0.293 4 T C -1.122 173.819 174.700 0.402 0.000 1.027 4 T CA -0.848 61.452 62.100 0.333 0.000 0.988 4 T CB 1.755 70.670 68.868 0.078 0.000 1.043 4 T HN 0.411 nan 8.240 nan 0.000 0.461 5 F N 0.575 120.558 119.950 0.054 0.000 2.639 5 F HA 0.955 5.459 4.527 -0.039 0.000 0.339 5 F C -0.927 174.903 175.800 0.049 0.000 1.071 5 F CA -1.344 56.670 58.000 0.024 0.000 0.994 5 F CB 1.119 40.025 39.000 -0.155 0.000 1.341 5 F HN 0.482 nan 8.300 nan 0.000 0.498 6 V N 0.368 120.284 119.914 0.003 0.000 3.007 6 V HA 0.430 4.527 4.120 -0.038 0.000 0.311 6 V C -1.820 174.208 176.094 -0.111 0.000 1.120 6 V CA -0.481 61.708 62.300 -0.185 0.000 0.980 6 V CB 1.888 33.494 31.823 -0.362 0.000 1.033 6 V HN 1.048 nan 8.190 nan 0.000 0.429 7 H N 6.048 124.972 119.070 -0.243 0.000 2.661 7 H HA 0.477 5.009 4.556 -0.039 0.000 0.290 7 H C -0.659 174.547 175.328 -0.203 0.000 1.082 7 H CA -0.693 55.278 56.048 -0.128 0.000 1.234 7 H CB 0.706 30.421 29.762 -0.078 0.000 1.387 7 H HN 0.599 nan 8.280 nan 0.000 0.476 8 L N 7.233 128.314 121.223 -0.236 0.000 2.399 8 L HA 0.133 4.450 4.340 -0.038 0.000 0.257 8 L C 0.269 176.977 176.870 -0.271 0.000 1.236 8 L CA -0.467 53.947 54.840 -0.710 0.000 1.144 8 L CB -0.646 40.765 42.059 -1.080 0.000 1.379 8 L HN 0.539 nan 8.230 nan 0.000 0.414 9 F N 4.384 124.036 119.950 -0.497 0.000 2.569 9 F HA -0.089 4.416 4.527 -0.037 0.000 0.395 9 F C 1.132 177.139 175.800 0.346 0.000 1.028 9 F CA 0.277 58.096 58.000 -0.302 0.000 1.158 9 F CB 0.171 38.903 39.000 -0.448 0.000 1.023 9 F HN 0.523 nan 8.300 nan 0.000 0.547 10 E N 2.948 123.157 120.200 0.015 0.000 3.286 10 E HA -0.279 4.048 4.350 -0.038 0.000 0.292 10 E C -1.024 175.723 176.600 0.243 0.000 0.928 10 E CA 0.766 57.178 56.400 0.019 0.000 0.982 10 E CB -1.514 28.049 29.700 -0.227 0.000 1.500 10 E HN 0.626 nan 8.360 nan 0.000 0.441 11 W N 2.353 123.622 121.300 -0.051 0.000 2.287 11 W HA 0.224 4.862 4.660 -0.038 0.000 0.313 11 W C 1.243 177.650 176.519 -0.186 0.000 1.267 11 W CA -0.308 56.908 57.345 -0.216 0.000 1.201 11 W CB 0.159 29.488 29.460 -0.219 0.000 1.196 11 W HN 0.061 nan 8.180 nan 0.000 0.536 12 N N 1.227 119.856 118.700 -0.119 0.000 2.399 12 N HA 0.026 4.743 4.740 -0.038 0.000 0.250 12 N C 0.588 176.107 175.510 0.014 0.000 1.272 12 N CA -0.340 52.526 53.050 -0.307 0.000 0.928 12 N CB 0.335 38.648 38.487 -0.290 0.000 1.158 12 N HN 0.619 nan 8.380 nan 0.000 0.463 13 W N -1.122 120.239 121.300 0.102 0.000 2.374 13 W HA -0.125 4.512 4.660 -0.039 0.000 0.288 13 W C 1.971 178.511 176.519 0.035 0.000 1.218 13 W CA -0.092 57.299 57.345 0.076 0.000 1.245 13 W CB -0.175 29.345 29.460 0.099 0.000 1.126 13 W HN 0.558 nan 8.180 nan 0.000 0.545 14 Q N 0.379 120.297 119.800 0.197 0.000 2.119 14 Q HA -0.175 4.142 4.340 -0.038 0.000 0.201 14 Q C 1.697 177.746 176.000 0.082 0.000 0.972 14 Q CA 1.322 57.187 55.803 0.104 0.000 0.847 14 Q CB -0.272 28.496 28.738 0.049 0.000 0.903 14 Q HN 0.236 nan 8.270 nan 0.000 0.433 15 D N -0.117 120.335 120.400 0.088 0.000 2.117 15 D HA -0.109 4.508 4.640 -0.038 0.000 0.198 15 D C 1.957 178.440 176.300 0.305 0.000 0.982 15 D CA 0.859 54.946 54.000 0.144 0.000 0.828 15 D CB 0.059 40.790 40.800 -0.115 0.000 0.967 15 D HN 0.033 nan 8.370 nan 0.000 0.464 16 V N 1.444 121.544 119.914 0.310 0.000 2.358 16 V HA -0.211 3.886 4.120 -0.038 0.000 0.246 16 V C 2.544 178.704 176.094 0.111 0.000 1.047 16 V CA 1.671 64.113 62.300 0.238 0.000 1.035 16 V CB -0.759 31.196 31.823 0.221 0.000 0.658 16 V HN 0.156 nan 8.190 nan 0.000 0.452 17 A N -0.637 122.234 122.820 0.084 0.000 1.908 17 A HA -0.296 4.000 4.320 -0.038 0.000 0.218 17 A C 2.194 179.770 177.584 -0.013 0.000 1.181 17 A CA 2.034 54.080 52.037 0.015 0.000 0.627 17 A CB -0.472 18.536 19.000 0.013 0.000 0.818 17 A HN 0.624 nan 8.150 nan 0.000 0.445 18 Q N -1.373 118.395 119.800 -0.052 0.000 2.123 18 Q HA -0.173 4.144 4.340 -0.038 0.000 0.199 18 Q C 2.075 178.016 176.000 -0.098 0.000 0.966 18 Q CA 1.379 57.072 55.803 -0.183 0.000 0.845 18 Q CB -0.099 28.330 28.738 -0.515 0.000 0.907 18 Q HN 0.702 nan 8.270 nan 0.000 0.439 19 E N 0.292 120.542 120.200 0.082 0.000 2.106 19 E HA -0.142 4.185 4.350 -0.038 0.000 0.192 19 E C 1.803 178.491 176.600 0.147 0.000 0.984 19 E CA 0.996 57.544 56.400 0.247 0.000 0.806 19 E CB -0.233 29.679 29.700 0.353 0.000 0.750 19 E HN 0.288 nan 8.360 nan 0.000 0.458 20 c N 0.513 119.148 118.600 0.059 0.000 2.429 20 c HA -0.102 4.445 4.570 -0.038 0.000 0.277 20 c C 2.381 176.495 174.090 0.040 0.000 1.262 20 c CA 1.156 57.501 56.329 0.026 0.000 1.733 20 c CB -0.827 41.673 42.510 -0.017 0.000 2.010 20 c HN 0.531 nan 8.230 nan 0.000 0.483 21 E N -0.120 120.097 120.200 0.027 0.000 2.072 21 E HA -0.190 4.137 4.350 -0.038 0.000 0.190 21 E C 2.235 178.866 176.600 0.051 0.000 0.982 21 E CA 1.018 57.431 56.400 0.022 0.000 0.803 21 E CB -0.169 29.528 29.700 -0.005 0.000 0.755 21 E HN 0.682 nan 8.360 nan 0.000 0.453 22 Q N -1.296 118.555 119.800 0.085 0.000 2.269 22 Q HA -0.044 4.273 4.340 -0.038 0.000 0.201 22 Q C 0.981 177.122 176.000 0.235 0.000 0.946 22 Q CA 0.893 56.780 55.803 0.140 0.000 0.877 22 Q CB 0.328 29.154 28.738 0.147 0.000 0.963 22 Q HN 0.291 nan 8.270 nan 0.000 0.472 23 Y N -0.783 119.588 120.300 0.117 0.000 3.011 23 Y HA 0.126 4.653 4.550 -0.039 0.000 0.231 23 Y C 1.589 177.588 175.900 0.165 0.000 0.983 23 Y CA -0.095 58.098 58.100 0.155 0.000 1.429 23 Y CB 0.157 38.738 38.460 0.201 0.000 1.491 23 Y HN -0.144 nan 8.280 nan 0.000 0.444 24 L N 0.171 121.539 121.223 0.241 0.000 1.990 24 L HA -0.216 4.101 4.340 -0.038 0.000 0.213 24 L C 2.501 179.444 176.870 0.121 0.000 1.072 24 L CA 1.803 56.745 54.840 0.170 0.000 0.755 24 L CB -1.320 40.769 42.059 0.051 0.000 0.889 24 L HN 0.487 nan 8.230 nan 0.000 0.432 25 G N 0.294 109.130 108.800 0.060 0.000 2.480 25 G HA2 -0.185 3.752 3.960 -0.038 0.000 0.216 25 G HA3 -0.185 3.752 3.960 -0.038 0.000 0.216 25 G C -0.540 174.364 174.900 0.006 0.000 1.200 25 G CA 0.838 45.957 45.100 0.031 0.000 0.782 25 G HN 0.324 nan 8.290 nan 0.000 0.554 26 P HA -0.059 nan 4.420 nan 0.000 0.215 26 P C 1.687 178.938 177.300 -0.081 0.000 1.153 26 P CA 1.204 64.277 63.100 -0.045 0.000 0.853 26 P CB 0.100 31.771 31.700 -0.048 0.000 0.788 27 K N -1.770 118.540 120.400 -0.150 0.000 2.525 27 K HA 0.163 4.460 4.320 -0.038 0.000 0.192 27 K C 1.356 177.916 176.600 -0.067 0.000 1.029 27 K CA 0.936 57.131 56.287 -0.154 0.000 1.029 27 K CB -0.783 31.512 32.500 -0.341 0.000 0.814 27 K HN 0.251 nan 8.250 nan 0.000 0.503 28 G N 1.141 109.933 108.800 -0.014 0.000 2.132 28 G HA2 -0.285 3.652 3.960 -0.038 0.000 0.234 28 G HA3 -0.285 3.652 3.960 -0.038 0.000 0.234 28 G C -0.297 174.598 174.900 -0.009 0.000 0.989 28 G CA -0.223 44.862 45.100 -0.025 0.000 0.676 28 G HN 0.276 nan 8.290 nan 0.000 0.522 29 Y N -0.043 120.267 120.300 0.015 0.000 2.425 29 Y HA 0.396 4.924 4.550 -0.038 0.000 0.331 29 Y C 1.779 177.698 175.900 0.031 0.000 1.157 29 Y CA 0.599 58.727 58.100 0.047 0.000 1.372 29 Y CB 1.200 39.691 38.460 0.052 0.000 1.253 29 Y HN 0.195 nan 8.280 nan 0.000 0.536 30 A N 3.007 125.953 122.820 0.211 0.000 1.930 30 A HA 0.403 4.700 4.320 -0.038 0.000 0.215 30 A C 0.932 178.529 177.584 0.022 0.000 1.176 30 A CA 1.388 53.501 52.037 0.126 0.000 0.632 30 A CB -0.243 18.869 19.000 0.188 0.000 0.819 30 A HN 0.790 nan 8.150 nan 0.000 0.445 31 A N -2.586 120.235 122.820 0.002 0.000 2.564 31 A HA 0.587 4.884 4.320 -0.038 0.000 0.291 31 A C -1.571 175.900 177.584 -0.189 0.000 1.102 31 A CA -0.212 51.658 52.037 -0.279 0.000 0.660 31 A CB 0.559 19.024 19.000 -0.892 0.000 1.283 31 A HN 0.593 nan 8.150 nan 0.000 0.430 32 V N 1.041 120.774 119.914 -0.302 0.000 2.577 32 V HA 0.508 4.605 4.120 -0.038 0.000 0.303 32 V C -0.293 175.768 176.094 -0.056 0.000 1.042 32 V CA -0.435 61.779 62.300 -0.144 0.000 0.872 32 V CB 1.661 33.386 31.823 -0.163 0.000 0.998 32 V HN 0.912 nan 8.190 nan 0.000 0.423 33 Q N 3.694 123.590 119.800 0.160 0.000 2.296 33 Q HA 0.616 4.933 4.340 -0.038 0.000 0.257 33 Q C -0.675 175.497 176.000 0.287 0.000 0.942 33 Q CA -0.420 55.550 55.803 0.279 0.000 0.939 33 Q CB 1.759 30.705 28.738 0.347 0.000 1.198 33 Q HN 0.801 nan 8.270 nan 0.000 0.429 34 V N 1.161 121.235 119.914 0.267 0.000 2.834 34 V HA 0.583 4.680 4.120 -0.038 0.000 0.313 34 V C 0.092 176.448 176.094 0.436 0.000 1.060 34 V CA -0.882 61.643 62.300 0.375 0.000 0.989 34 V CB 1.681 33.703 31.823 0.333 0.000 1.041 34 V HN 0.757 nan 8.190 nan 0.000 0.459 35 S N 3.002 119.024 115.700 0.537 0.000 2.579 35 S HA 0.309 4.756 4.470 -0.038 0.000 0.275 35 S C -2.365 172.471 174.600 0.393 0.000 1.345 35 S CA -0.294 58.171 58.200 0.440 0.000 1.031 35 S CB 0.197 63.614 63.200 0.361 0.000 0.892 35 S HN 0.839 nan 8.310 nan 0.000 0.529 36 P HA 0.009 nan 4.420 nan 0.000 0.255 36 P C -1.863 175.607 177.300 0.284 0.000 1.161 36 P CA -0.572 62.608 63.100 0.133 0.000 0.768 36 P CB 0.055 31.684 31.700 -0.118 0.000 0.746 37 P HA -0.051 nan 4.420 nan 0.000 0.255 37 P C -0.137 177.284 177.300 0.201 0.000 1.248 37 P CA 0.515 63.805 63.100 0.318 0.000 0.807 37 P CB 0.230 31.778 31.700 -0.254 0.000 1.150 38 N N 0.457 119.275 118.700 0.196 0.000 2.463 38 N HA 0.046 4.763 4.740 -0.038 0.000 0.270 38 N C -0.189 175.424 175.510 0.171 0.000 1.205 38 N CA -0.459 52.680 53.050 0.148 0.000 0.974 38 N CB 1.184 39.714 38.487 0.071 0.000 1.197 38 N HN -0.041 nan 8.380 nan 0.000 0.504 39 E N -0.040 120.203 120.200 0.072 0.000 2.414 39 E HA -0.054 4.273 4.350 -0.038 0.000 0.263 39 E C -0.767 175.849 176.600 0.027 0.000 1.000 39 E CA 0.178 56.572 56.400 -0.009 0.000 0.914 39 E CB 0.178 29.858 29.700 -0.033 0.000 0.948 39 E HN 0.789 nan 8.360 nan 0.000 0.444 40 H N 1.542 120.628 119.070 0.027 0.000 2.960 40 H HA 0.394 4.927 4.556 -0.038 0.000 0.338 40 H C -0.035 175.331 175.328 0.063 0.000 1.261 40 H CA -1.018 55.044 56.048 0.024 0.000 1.136 40 H CB 0.223 30.003 29.762 0.030 0.000 1.875 40 H HN 0.482 nan 8.280 nan 0.000 0.550 41 I N -0.183 120.533 120.570 0.243 0.000 2.892 41 I HA 0.244 4.391 4.170 -0.038 0.000 0.287 41 I C 0.349 176.599 176.117 0.221 0.000 1.205 41 I CA -0.411 61.042 61.300 0.255 0.000 1.409 41 I CB 0.808 39.003 38.000 0.326 0.000 1.367 41 I HN 0.825 nan 8.210 nan 0.000 0.597 42 T N 2.026 116.670 114.554 0.149 0.000 2.813 42 T HA 0.656 4.983 4.350 -0.038 0.000 0.297 42 T C 0.293 175.040 174.700 0.079 0.000 1.036 42 T CA 0.085 62.236 62.100 0.086 0.000 1.044 42 T CB 1.068 69.967 68.868 0.051 0.000 0.993 42 T HN 1.697 nan 8.240 nan 0.000 0.535 43 G N 0.024 108.841 108.800 0.028 0.000 2.335 43 G HA2 0.279 4.216 3.960 -0.038 0.000 0.592 43 G HA3 0.279 4.216 3.960 -0.038 0.000 0.592 43 G C 0.262 175.109 174.900 -0.087 0.000 1.442 43 G CA -0.001 45.076 45.100 -0.038 0.000 0.976 43 G HN 1.407 nan 8.290 nan 0.000 0.652 44 S N -0.701 114.921 115.700 -0.131 0.000 2.528 44 S HA 0.165 4.612 4.470 -0.038 0.000 0.219 44 S C 0.863 175.332 174.600 -0.218 0.000 0.985 44 S CA 0.726 58.844 58.200 -0.136 0.000 0.914 44 S CB 0.092 63.234 63.200 -0.097 0.000 0.776 44 S HN 0.704 nan 8.310 nan 0.000 0.526 45 Q N 1.723 121.268 119.800 -0.426 0.000 2.364 45 Q HA 0.139 4.456 4.340 -0.038 0.000 0.267 45 Q C 1.168 176.836 176.000 -0.555 0.000 0.999 45 Q CA 0.036 55.422 55.803 -0.695 0.000 0.886 45 Q CB 0.209 27.952 28.738 -1.660 0.000 1.243 45 Q HN 0.690 nan 8.270 nan 0.000 0.415 46 W N 3.467 124.609 121.300 -0.263 0.000 2.374 46 W HA -0.158 4.479 4.660 -0.037 0.000 0.288 46 W C 0.632 177.234 176.519 0.139 0.000 1.218 46 W CA 0.797 58.136 57.345 -0.010 0.000 1.245 46 W CB -0.590 29.020 29.460 0.250 0.000 1.126 46 W HN 0.858 nan 8.180 nan 0.000 0.545 47 W N 3.589 124.352 121.300 -0.894 0.000 2.961 47 W HA 0.001 4.638 4.660 -0.039 0.000 0.240 47 W C 1.684 178.100 176.519 -0.171 0.000 1.305 47 W CA 1.187 58.081 57.345 -0.752 0.000 1.465 47 W CB -1.868 26.840 29.460 -1.254 0.000 1.135 47 W HN -0.067 nan 8.180 nan 0.000 0.688 48 T N -0.699 113.840 114.554 -0.026 0.000 2.915 48 T HA -0.143 4.184 4.350 -0.038 0.000 0.269 48 T C 1.751 176.454 174.700 0.005 0.000 1.071 48 T CA 0.669 62.828 62.100 0.099 0.000 1.132 48 T CB -0.360 68.514 68.868 0.009 0.000 0.878 48 T HN -0.024 nan 8.240 nan 0.000 0.479 49 R N 0.440 120.825 120.500 -0.191 0.000 2.241 49 R HA 0.015 4.332 4.340 -0.038 0.000 0.224 49 R C 0.823 176.898 176.300 -0.375 0.000 1.101 49 R CA 0.783 56.603 56.100 -0.466 0.000 0.995 49 R CB -0.773 29.286 30.300 -0.400 0.000 0.870 49 R HN 0.602 nan 8.270 nan 0.000 0.463 50 Y N 0.443 120.832 120.300 0.149 0.000 2.532 50 Y HA 0.211 4.739 4.550 -0.038 0.000 0.283 50 Y C 0.316 176.357 175.900 0.235 0.000 1.181 50 Y CA -0.070 58.159 58.100 0.216 0.000 1.256 50 Y CB 0.462 39.075 38.460 0.255 0.000 1.112 50 Y HN -0.102 nan 8.280 nan 0.000 0.521 51 Q N 1.207 121.148 119.800 0.235 0.000 2.674 51 Q HA 0.288 4.605 4.340 -0.038 0.000 0.249 51 Q C -2.789 173.270 176.000 0.098 0.000 1.011 51 Q CA -2.071 53.849 55.803 0.194 0.000 0.734 51 Q CB 1.504 30.368 28.738 0.209 0.000 1.201 51 Q HN 0.069 nan 8.270 nan 0.000 0.498 52 P HA 0.023 nan 4.420 nan 0.000 0.272 52 P C 0.155 177.345 177.300 -0.183 0.000 1.223 52 P CA -0.114 62.957 63.100 -0.048 0.000 0.784 52 P CB 1.275 32.935 31.700 -0.066 0.000 0.923 53 V N -0.223 119.602 119.914 -0.149 0.000 3.359 53 V HA 0.138 4.235 4.120 -0.038 0.000 0.245 53 V C 0.775 176.818 176.094 -0.085 0.000 1.247 53 V CA 1.259 63.504 62.300 -0.092 0.000 1.145 53 V CB 0.382 32.181 31.823 -0.040 0.000 0.906 53 V HN 0.814 nan 8.190 nan 0.000 0.464 54 S N -2.184 113.391 115.700 -0.208 0.000 2.683 54 S HA 0.462 4.909 4.470 -0.038 0.000 0.269 54 S C -0.931 173.442 174.600 -0.378 0.000 1.165 54 S CA -0.396 57.584 58.200 -0.367 0.000 0.840 54 S CB 0.898 63.992 63.200 -0.176 0.000 1.169 54 S HN -0.049 nan 8.310 nan 0.000 0.490 55 Y N 0.890 121.049 120.300 -0.234 0.000 2.625 55 Y HA 0.452 4.979 4.550 -0.038 0.000 0.285 55 Y C 0.564 176.380 175.900 -0.140 0.000 1.168 55 Y CA -1.123 56.759 58.100 -0.364 0.000 1.250 55 Y CB -0.585 37.548 38.460 -0.545 0.000 1.130 55 Y HN 0.593 nan 8.280 nan 0.000 0.526 56 E N 0.718 120.940 120.200 0.036 0.000 2.338 56 E HA 0.180 4.507 4.350 -0.038 0.000 0.272 56 E C -0.147 176.493 176.600 0.066 0.000 1.029 56 E CA -0.255 56.177 56.400 0.054 0.000 0.872 56 E CB 0.941 30.656 29.700 0.026 0.000 1.015 56 E HN 0.216 nan 8.360 nan 0.000 0.417 57 L N 3.669 124.931 121.223 0.064 0.000 2.533 57 L HA 0.067 4.384 4.340 -0.038 0.000 0.239 57 L C 0.031 176.965 176.870 0.107 0.000 1.376 57 L CA 0.049 54.912 54.840 0.038 0.000 1.240 57 L CB -0.594 41.417 42.059 -0.080 0.000 1.487 57 L HN 0.368 nan 8.230 nan 0.000 0.419 58 Q N 1.711 121.573 119.800 0.103 0.000 2.347 58 Q HA 0.447 4.764 4.340 -0.038 0.000 0.265 58 Q C -0.576 175.467 176.000 0.072 0.000 1.024 58 Q CA -0.384 55.478 55.803 0.099 0.000 0.731 58 Q CB 1.643 30.409 28.738 0.047 0.000 1.245 58 Q HN 0.450 nan 8.270 nan 0.000 0.472 59 S N 2.013 117.796 115.700 0.139 0.000 2.794 59 S HA 0.499 4.946 4.470 -0.038 0.000 0.299 59 S C 0.496 175.161 174.600 0.109 0.000 1.179 59 S CA -0.794 57.491 58.200 0.142 0.000 0.838 59 S CB 1.121 64.553 63.200 0.387 0.000 1.206 59 S HN 0.640 nan 8.310 nan 0.000 0.523 60 R N -0.020 120.627 120.500 0.245 0.000 2.152 60 R HA 0.021 4.338 4.340 -0.038 0.000 0.232 60 R C 1.898 178.084 176.300 -0.189 0.000 1.117 60 R CA 1.802 57.934 56.100 0.053 0.000 0.981 60 R CB -1.128 29.237 30.300 0.107 0.000 0.870 60 R HN 0.822 nan 8.270 nan 0.000 0.451 61 G N -1.099 107.452 108.800 -0.415 0.000 2.572 61 G HA2 0.283 4.220 3.960 -0.038 0.000 0.216 61 G HA3 0.283 4.220 3.960 -0.038 0.000 0.216 61 G C 0.366 174.553 174.900 -1.189 0.000 1.133 61 G CA 0.468 44.864 45.100 -1.173 0.000 0.791 61 G HN 0.656 nan 8.290 nan 0.000 0.538 62 G N -0.378 108.142 108.800 -0.467 0.000 2.357 62 G HA2 0.292 4.229 3.960 -0.038 0.000 0.289 62 G HA3 0.292 4.229 3.960 -0.038 0.000 0.289 62 G C -1.033 174.029 174.900 0.270 0.000 1.302 62 G CA -0.247 44.816 45.100 -0.063 0.000 0.936 62 G HN 0.669 nan 8.290 nan 0.000 0.513 63 N N -0.743 118.131 118.700 0.290 0.000 2.491 63 N HA 0.476 5.193 4.740 -0.038 0.000 0.279 63 N C 1.351 177.055 175.510 0.323 0.000 1.236 63 N CA -0.234 52.970 53.050 0.256 0.000 0.982 63 N CB 0.910 39.489 38.487 0.154 0.000 1.194 63 N HN 0.784 nan 8.380 nan 0.000 0.582 64 R N -0.745 119.885 120.500 0.217 0.000 2.091 64 R HA -0.156 4.161 4.340 -0.038 0.000 0.238 64 R C 1.703 178.130 176.300 0.212 0.000 1.136 64 R CA 1.846 58.064 56.100 0.197 0.000 0.959 64 R CB -0.802 29.572 30.300 0.123 0.000 0.856 64 R HN 0.723 nan 8.270 nan 0.000 0.437 65 A N 0.638 123.558 122.820 0.168 0.000 1.902 65 A HA -0.218 4.079 4.320 -0.038 0.000 0.217 65 A C 2.061 179.737 177.584 0.153 0.000 1.181 65 A CA 1.553 53.670 52.037 0.134 0.000 0.623 65 A CB -0.478 18.583 19.000 0.102 0.000 0.818 65 A HN 0.524 nan 8.150 nan 0.000 0.443 66 Q N -1.986 117.947 119.800 0.222 0.000 2.119 66 Q HA -0.133 4.184 4.340 -0.038 0.000 0.201 66 Q C 1.890 178.043 176.000 0.255 0.000 0.972 66 Q CA 1.495 57.457 55.803 0.264 0.000 0.847 66 Q CB -0.281 28.670 28.738 0.356 0.000 0.903 66 Q HN 0.748 nan 8.270 nan 0.000 0.433 67 F N 1.161 121.162 119.950 0.085 0.000 2.102 67 F HA -0.187 4.317 4.527 -0.039 0.000 0.298 67 F C 1.839 177.526 175.800 -0.188 0.000 1.105 67 F CA 1.263 59.072 58.000 -0.318 0.000 1.239 67 F CB -0.049 38.706 39.000 -0.408 0.000 0.991 67 F HN -0.047 nan 8.300 nan 0.000 0.474 68 I N 0.112 120.691 120.570 0.015 0.000 2.226 68 I HA -0.286 3.861 4.170 -0.038 0.000 0.245 68 I C 2.133 178.183 176.117 -0.111 0.000 1.100 68 I CA 1.776 63.046 61.300 -0.050 0.000 1.374 68 I CB -0.651 37.380 38.000 0.051 0.000 1.057 68 I HN 0.159 nan 8.210 nan 0.000 0.413 69 D N 1.065 121.434 120.400 -0.051 0.000 2.104 69 D HA -0.277 4.340 4.640 -0.038 0.000 0.194 69 D C 2.291 178.534 176.300 -0.094 0.000 0.994 69 D CA 1.545 55.520 54.000 -0.041 0.000 0.830 69 D CB -0.095 40.713 40.800 0.014 0.000 0.959 69 D HN 0.232 nan 8.370 nan 0.000 0.452 70 M N -0.261 119.252 119.600 -0.146 0.000 2.108 70 M HA -0.179 4.278 4.480 -0.038 0.000 0.261 70 M C 1.783 177.922 176.300 -0.270 0.000 1.066 70 M CA 1.415 56.600 55.300 -0.190 0.000 1.107 70 M CB -0.052 32.408 32.600 -0.233 0.000 1.356 70 M HN 0.005 nan 8.290 nan 0.000 0.406 71 V N 1.643 121.319 119.914 -0.398 0.000 2.343 71 V HA -0.270 3.827 4.120 -0.038 0.000 0.247 71 V C 2.094 178.077 176.094 -0.185 0.000 1.051 71 V CA 1.933 64.033 62.300 -0.333 0.000 1.036 71 V CB -1.259 30.345 31.823 -0.365 0.000 0.654 71 V HN 0.534 nan 8.190 nan 0.000 0.451 72 N N 0.521 119.135 118.700 -0.143 0.000 2.062 72 N HA -0.117 4.600 4.740 -0.038 0.000 0.191 72 N C 1.973 177.438 175.510 -0.075 0.000 1.042 72 N CA 1.403 54.400 53.050 -0.088 0.000 0.845 72 N CB -0.419 38.031 38.487 -0.062 0.000 1.024 72 N HN 0.435 nan 8.380 nan 0.000 0.424 73 R N 0.347 120.804 120.500 -0.073 0.000 2.091 73 R HA -0.054 4.263 4.340 -0.038 0.000 0.238 73 R C 2.379 178.644 176.300 -0.058 0.000 1.136 73 R CA 1.216 57.283 56.100 -0.055 0.000 0.959 73 R CB -0.816 29.457 30.300 -0.046 0.000 0.856 73 R HN 0.301 nan 8.270 nan 0.000 0.437 74 c N -0.367 118.185 118.600 -0.082 0.000 2.446 74 c HA -0.061 4.486 4.570 -0.038 0.000 0.277 74 c C 3.075 177.121 174.090 -0.073 0.000 1.275 74 c CA 0.892 57.173 56.329 -0.080 0.000 1.727 74 c CB -0.742 41.699 42.510 -0.115 0.000 2.010 74 c HN 0.543 nan 8.230 nan 0.000 0.486 75 S N 0.478 116.128 115.700 -0.082 0.000 2.370 75 S HA -0.136 4.311 4.470 -0.038 0.000 0.226 75 S C 2.019 176.591 174.600 -0.046 0.000 1.033 75 S CA 1.547 59.707 58.200 -0.067 0.000 1.011 75 S CB -0.291 62.867 63.200 -0.070 0.000 0.852 75 S HN 0.628 nan 8.310 nan 0.000 0.457 76 A N 0.615 123.410 122.820 -0.042 0.000 2.015 76 A HA 0.281 4.578 4.320 -0.038 0.000 0.219 76 A C 2.139 179.709 177.584 -0.023 0.000 1.163 76 A CA 1.545 53.564 52.037 -0.030 0.000 0.646 76 A CB -0.809 18.175 19.000 -0.027 0.000 0.806 76 A HN 0.677 nan 8.150 nan 0.000 0.448 77 A N -1.792 121.013 122.820 -0.025 0.000 2.251 77 A HA 0.426 4.723 4.320 -0.038 0.000 0.209 77 A C 1.652 179.228 177.584 -0.013 0.000 1.187 77 A CA 1.093 53.121 52.037 -0.015 0.000 0.823 77 A CB -0.839 18.155 19.000 -0.010 0.000 0.846 77 A HN 1.841 nan 8.150 nan 0.000 0.486 78 G N -1.522 107.265 108.800 -0.021 0.000 2.132 78 G HA2 -0.148 3.789 3.960 -0.038 0.000 0.228 78 G HA3 -0.148 3.789 3.960 -0.038 0.000 0.228 78 G C -0.075 174.812 174.900 -0.022 0.000 1.000 78 G CA 0.116 45.205 45.100 -0.019 0.000 0.693 78 G HN 0.945 nan 8.290 nan 0.000 0.515 79 V N 0.820 120.711 119.914 -0.038 0.000 2.487 79 V HA 0.505 4.602 4.120 -0.038 0.000 0.298 79 V C -0.174 175.856 176.094 -0.106 0.000 1.028 79 V CA -1.261 61.004 62.300 -0.057 0.000 0.860 79 V CB 1.804 33.597 31.823 -0.051 0.000 0.991 79 V HN 0.208 nan 8.190 nan 0.000 0.427 80 D N 3.506 123.818 120.400 -0.147 0.000 2.358 80 D HA 0.447 5.064 4.640 -0.038 0.000 0.244 80 D C -0.297 175.827 176.300 -0.294 0.000 1.163 80 D CA -0.115 53.768 54.000 -0.194 0.000 0.945 80 D CB 1.284 41.978 40.800 -0.176 0.000 1.152 80 D HN 0.175 nan 8.370 nan 0.000 0.451 81 I N 1.296 121.726 120.570 -0.234 0.000 2.433 81 I HA 0.239 4.386 4.170 -0.038 0.000 0.292 81 I C -0.579 175.500 176.117 -0.063 0.000 1.001 81 I CA -0.594 60.578 61.300 -0.213 0.000 1.119 81 I CB 0.794 38.661 38.000 -0.223 0.000 1.289 81 I HN 0.253 nan 8.210 nan 0.000 0.438 82 Y N 4.622 124.837 120.300 -0.141 0.000 2.341 82 Y HA 0.476 5.003 4.550 -0.039 0.000 0.338 82 Y C 0.069 175.908 175.900 -0.102 0.000 0.965 82 Y CA -1.227 56.770 58.100 -0.172 0.000 1.108 82 Y CB 2.581 41.029 38.460 -0.020 0.000 1.180 82 Y HN 0.163 nan 8.280 nan 0.000 0.458 83 V N 3.324 123.207 119.914 -0.052 0.000 2.407 83 V HA 0.043 4.140 4.120 -0.038 0.000 0.278 83 V C -0.095 176.096 176.094 0.161 0.000 1.037 83 V CA -0.671 61.677 62.300 0.080 0.000 0.900 83 V CB 1.355 33.229 31.823 0.085 0.000 0.983 83 V HN 0.687 nan 8.190 nan 0.000 0.459 84 D N 3.694 124.205 120.400 0.183 0.000 2.346 84 D HA 0.125 4.742 4.640 -0.038 0.000 0.260 84 D C -0.019 176.409 176.300 0.214 0.000 1.252 84 D CA 0.249 54.358 54.000 0.181 0.000 0.895 84 D CB 0.746 41.669 40.800 0.205 0.000 1.097 84 D HN 0.583 nan 8.370 nan 0.000 0.489 85 T N 4.885 119.587 114.554 0.247 0.000 2.771 85 T HA 0.272 4.598 4.350 -0.038 0.000 0.281 85 T C 0.198 174.957 174.700 0.097 0.000 0.982 85 T CA -0.861 61.374 62.100 0.225 0.000 0.978 85 T CB 1.105 70.152 68.868 0.298 0.000 0.930 85 T HN 0.166 nan 8.240 nan 0.000 0.447 86 L N 5.253 126.479 121.223 0.005 0.000 2.282 86 L HA 0.363 4.680 4.340 -0.038 0.000 0.287 86 L C 1.266 178.009 176.870 -0.212 0.000 1.075 86 L CA 0.143 54.920 54.840 -0.105 0.000 0.839 86 L CB 0.077 42.055 42.059 -0.135 0.000 1.219 86 L HN 0.787 nan 8.230 nan 0.000 0.434 87 I N -0.689 119.734 120.570 -0.246 0.000 3.968 87 I HA 0.181 4.328 4.170 -0.038 0.000 0.328 87 I C 1.318 177.299 176.117 -0.227 0.000 1.290 87 I CA 0.249 61.370 61.300 -0.297 0.000 1.163 87 I CB 0.158 37.885 38.000 -0.456 0.000 1.024 87 I HN 0.446 nan 8.210 nan 0.000 0.413 88 N N 0.781 119.351 118.700 -0.216 0.000 2.415 88 N HA 0.022 4.739 4.740 -0.038 0.000 0.174 88 N C 0.433 175.918 175.510 -0.042 0.000 1.048 88 N CA 0.408 53.414 53.050 -0.073 0.000 0.895 88 N CB 0.362 38.934 38.487 0.141 0.000 1.036 88 N HN 0.643 nan 8.380 nan 0.000 0.449 89 H N -2.981 116.061 119.070 -0.047 0.000 2.918 89 H HA 0.358 4.891 4.556 -0.039 0.000 0.303 89 H C -1.061 174.229 175.328 -0.063 0.000 1.380 89 H CA -0.892 55.135 56.048 -0.036 0.000 1.134 89 H CB 0.519 30.273 29.762 -0.013 0.000 1.842 89 H HN -0.191 nan 8.280 nan 0.000 0.533 90 M N 0.355 120.019 119.600 0.106 0.000 2.775 90 M HA 0.574 5.031 4.480 -0.038 0.000 0.296 90 M C 0.433 176.750 176.300 0.027 0.000 1.248 90 M CA -0.645 54.566 55.300 -0.148 0.000 0.800 90 M CB 1.831 34.023 32.600 -0.681 0.000 1.765 90 M HN 0.845 nan 8.290 nan 0.000 0.472 91 A N 0.883 123.686 122.820 -0.028 0.000 2.492 91 A HA 0.541 4.838 4.320 -0.038 0.000 0.236 91 A C 0.145 177.863 177.584 0.224 0.000 1.078 91 A CA 0.106 52.198 52.037 0.092 0.000 0.773 91 A CB -0.203 18.720 19.000 -0.128 0.000 1.023 91 A HN 0.870 nan 8.150 nan 0.000 0.504 92 A N 0.542 123.482 122.820 0.199 0.000 2.293 92 A HA 0.706 5.003 4.320 -0.038 0.000 0.302 92 A C 1.298 179.038 177.584 0.259 0.000 1.119 92 A CA 0.561 52.697 52.037 0.165 0.000 0.823 92 A CB -0.150 18.886 19.000 0.060 0.000 1.097 92 A HN 2.884 nan 8.150 nan 0.000 0.491 93 G N 0.586 109.479 108.800 0.156 0.000 2.556 93 G HA2 0.069 4.006 3.960 -0.038 0.000 0.283 93 G HA3 0.069 4.006 3.960 -0.038 0.000 0.283 93 G C 0.354 175.287 174.900 0.054 0.000 1.177 93 G CA 1.046 46.201 45.100 0.091 0.000 0.978 93 G HN 2.591 nan 8.290 nan 0.000 0.554 94 S N -1.207 114.401 115.700 -0.153 0.000 2.579 94 S HA 1.003 5.450 4.470 -0.038 0.000 0.272 94 S C 0.119 174.218 174.600 -0.835 0.000 1.141 94 S CA 0.568 58.367 58.200 -0.670 0.000 0.843 94 S CB 1.789 64.732 63.200 -0.429 0.000 1.122 94 S HN 2.846 nan 8.310 nan 0.000 0.468 95 G N 0.444 108.438 108.800 -1.343 0.000 2.455 95 G HA2 0.488 4.425 3.960 -0.038 0.000 0.223 95 G HA3 0.488 4.425 3.960 -0.038 0.000 0.223 95 G C -1.355 173.260 174.900 -0.475 0.000 1.226 95 G CA -0.056 44.642 45.100 -0.671 0.000 0.948 95 G HN 1.093 nan 8.290 nan 0.000 0.478 96 T N -0.379 114.154 114.554 -0.035 0.000 2.906 96 T HA 0.729 5.056 4.350 -0.038 0.000 0.295 96 T C 0.316 175.167 174.700 0.251 0.000 1.061 96 T CA 0.223 62.390 62.100 0.112 0.000 1.000 96 T CB 1.723 70.609 68.868 0.029 0.000 1.103 96 T HN 1.265 nan 8.240 nan 0.000 0.486 97 G N 0.084 109.005 108.800 0.202 0.000 2.521 97 G HA2 0.475 4.412 3.960 -0.038 0.000 0.323 97 G HA3 0.475 4.412 3.960 -0.038 0.000 0.323 97 G C 1.092 175.990 174.900 -0.003 0.000 1.211 97 G CA -0.327 44.838 45.100 0.108 0.000 0.979 97 G HN 0.780 nan 8.290 nan 0.000 0.490 98 T N -2.880 111.601 114.554 -0.121 0.000 3.051 98 T HA 0.125 4.452 4.350 -0.038 0.000 0.269 98 T C 1.670 176.327 174.700 -0.072 0.000 1.127 98 T CA 1.392 63.400 62.100 -0.154 0.000 1.107 98 T CB 0.111 68.764 68.868 -0.358 0.000 0.898 98 T HN 0.698 nan 8.240 nan 0.000 0.517 99 A N -0.033 122.765 122.820 -0.038 0.000 2.430 99 A HA 0.718 5.015 4.320 -0.038 0.000 0.243 99 A C 1.848 179.437 177.584 0.007 0.000 1.254 99 A CA 0.308 52.341 52.037 -0.007 0.000 0.914 99 A CB -0.419 18.582 19.000 0.002 0.000 0.998 99 A HN 1.087 nan 8.150 nan 0.000 0.515 100 G N -0.305 108.503 108.800 0.012 0.000 2.213 100 G HA2 -0.223 3.714 3.960 -0.038 0.000 0.236 100 G HA3 -0.223 3.714 3.960 -0.038 0.000 0.236 100 G C -0.020 174.900 174.900 0.034 0.000 0.991 100 G CA -0.033 45.079 45.100 0.019 0.000 0.629 100 G HN 0.432 nan 8.290 nan 0.000 0.517 101 N N 1.572 120.303 118.700 0.052 0.000 2.513 101 N HA 0.457 5.174 4.740 -0.038 0.000 0.268 101 N C 0.605 176.193 175.510 0.130 0.000 1.180 101 N CA 0.920 54.016 53.050 0.078 0.000 0.948 101 N CB 1.390 39.926 38.487 0.083 0.000 1.083 101 N HN 0.726 nan 8.380 nan 0.000 0.455 102 S N 1.056 116.811 115.700 0.093 0.000 2.690 102 S HA 0.841 5.288 4.470 -0.038 0.000 0.291 102 S C -0.429 174.238 174.600 0.112 0.000 1.138 102 S CA -0.711 57.523 58.200 0.056 0.000 1.013 102 S CB 1.031 64.200 63.200 -0.051 0.000 1.053 102 S HN 0.503 nan 8.310 nan 0.000 0.539 103 F N -2.495 117.367 119.950 -0.146 0.000 2.686 103 F HA 0.928 5.432 4.527 -0.038 0.000 0.311 103 F C -0.371 175.231 175.800 -0.330 0.000 1.128 103 F CA -0.442 57.359 58.000 -0.332 0.000 0.946 103 F CB 1.266 39.937 39.000 -0.548 0.000 1.336 103 F HN 1.062 nan 8.300 nan 0.000 0.457 104 G N 0.328 108.908 108.800 -0.366 0.000 2.404 104 G HA2 0.367 4.304 3.960 -0.038 0.000 0.298 104 G HA3 0.367 4.304 3.960 -0.038 0.000 0.298 104 G C -1.555 173.218 174.900 -0.213 0.000 1.577 104 G CA -0.584 44.321 45.100 -0.326 0.000 0.847 104 G HN 1.315 nan 8.290 nan 0.000 0.598 105 N N 0.499 119.109 118.700 -0.150 0.000 2.714 105 N HA -0.211 4.506 4.740 -0.038 0.000 0.253 105 N C 0.557 176.003 175.510 -0.106 0.000 1.024 105 N CA 0.833 53.821 53.050 -0.103 0.000 0.726 105 N CB -0.635 37.805 38.487 -0.077 0.000 0.908 105 N HN 0.959 nan 8.380 nan 0.000 0.542 106 K N -2.077 118.232 120.400 -0.151 0.000 3.069 106 K HA -0.241 4.056 4.320 -0.038 0.000 0.267 106 K C -0.588 176.047 176.600 0.057 0.000 1.082 106 K CA 1.024 57.214 56.287 -0.162 0.000 0.782 106 K CB -1.142 31.185 32.500 -0.288 0.000 1.230 106 K HN 0.446 nan 8.250 nan 0.000 0.488 107 S N 0.414 116.029 115.700 -0.141 0.000 2.596 107 S HA 0.713 5.160 4.470 -0.038 0.000 0.318 107 S C -0.726 173.753 174.600 -0.201 0.000 1.097 107 S CA -0.821 57.381 58.200 0.003 0.000 1.080 107 S CB 0.506 63.695 63.200 -0.019 0.000 0.991 107 S HN 0.237 nan 8.310 nan 0.000 0.471 108 F N 3.500 123.583 119.950 0.223 0.000 2.639 108 F HA 0.509 5.013 4.527 -0.038 0.000 0.339 108 F C -1.517 174.332 175.800 0.082 0.000 1.071 108 F CA -2.121 55.983 58.000 0.174 0.000 0.994 108 F CB 0.890 39.999 39.000 0.182 0.000 1.341 108 F HN 0.313 nan 8.300 nan 0.000 0.498 109 P HA -0.110 nan 4.420 nan 0.000 0.218 109 P C 1.003 178.305 177.300 0.004 0.000 1.148 109 P CA 1.646 64.790 63.100 0.073 0.000 0.822 109 P CB 0.100 31.818 31.700 0.029 0.000 0.784 110 I N -8.380 112.141 120.570 -0.082 0.000 4.154 110 I HA 0.302 4.449 4.170 -0.038 0.000 0.334 110 I C -0.484 175.435 176.117 -0.329 0.000 1.371 110 I CA -0.377 60.758 61.300 -0.275 0.000 1.110 110 I CB 0.328 37.978 38.000 -0.583 0.000 1.085 110 I HN -0.254 nan 8.210 nan 0.000 0.398 111 Y N 1.409 121.816 120.300 0.179 0.000 2.504 111 Y HA 0.581 5.108 4.550 -0.038 0.000 0.344 111 Y C 0.232 176.314 175.900 0.303 0.000 1.023 111 Y CA -1.241 56.977 58.100 0.196 0.000 1.020 111 Y CB 1.971 40.476 38.460 0.076 0.000 1.282 111 Y HN 0.104 nan 8.280 nan 0.000 0.454 112 S N 1.083 117.016 115.700 0.388 0.000 2.718 112 S HA 0.540 4.987 4.470 -0.038 0.000 0.300 112 S C -2.411 172.439 174.600 0.416 0.000 1.117 112 S CA -1.707 56.675 58.200 0.303 0.000 1.002 112 S CB 2.321 65.603 63.200 0.135 0.000 1.092 112 S HN 0.332 nan 8.310 nan 0.000 0.542 113 P HA -0.075 nan 4.420 nan 0.000 0.217 113 P C 0.905 178.399 177.300 0.323 0.000 1.148 113 P CA 1.188 64.482 63.100 0.323 0.000 0.828 113 P CB -0.040 31.752 31.700 0.154 0.000 0.783 114 Q N -0.976 118.942 119.800 0.197 0.000 2.488 114 Q HA -0.063 4.254 4.340 -0.038 0.000 0.211 114 Q C 1.025 177.073 176.000 0.081 0.000 0.967 114 Q CA 0.908 56.786 55.803 0.125 0.000 0.926 114 Q CB -0.716 28.063 28.738 0.068 0.000 0.992 114 Q HN 0.325 nan 8.270 nan 0.000 0.506 115 D N -0.930 119.503 120.400 0.055 0.000 2.328 115 D HA 0.069 4.686 4.640 -0.038 0.000 0.221 115 D C -0.468 175.515 176.300 -0.529 0.000 1.072 115 D CA 0.279 54.168 54.000 -0.185 0.000 0.850 115 D CB 0.326 41.039 40.800 -0.145 0.000 0.922 115 D HN 0.137 nan 8.370 nan 0.000 0.516 116 F N -0.369 119.531 119.950 -0.084 0.000 2.575 116 F HA 0.332 4.836 4.527 -0.039 0.000 0.330 116 F C 0.969 176.726 175.800 -0.071 0.000 1.056 116 F CA -0.996 56.914 58.000 -0.151 0.000 0.964 116 F CB 0.981 39.944 39.000 -0.062 0.000 1.258 116 F HN -0.219 nan 8.300 nan 0.000 0.484 117 H N -0.415 118.760 119.070 0.175 0.000 2.607 117 H HA 0.437 4.970 4.556 -0.039 0.000 0.367 117 H C 0.270 175.661 175.328 0.106 0.000 1.181 117 H CA -0.305 55.799 56.048 0.093 0.000 1.402 117 H CB 0.612 30.394 29.762 0.033 0.000 1.474 117 H HN 0.737 nan 8.280 nan 0.000 0.596 118 E N 1.487 121.816 120.200 0.215 0.000 2.414 118 E HA 0.061 4.388 4.350 -0.038 0.000 0.263 118 E C -0.084 176.581 176.600 0.109 0.000 1.000 118 E CA -0.334 56.147 56.400 0.135 0.000 0.914 118 E CB 0.202 29.965 29.700 0.105 0.000 0.948 118 E HN 0.602 nan 8.360 nan 0.000 0.444 119 S N 0.123 115.868 115.700 0.074 0.000 2.549 119 S HA 0.396 4.843 4.470 -0.038 0.000 0.286 119 S C 0.240 174.861 174.600 0.036 0.000 1.314 119 S CA 0.238 58.464 58.200 0.045 0.000 1.062 119 S CB -0.845 62.365 63.200 0.018 0.000 0.865 119 S HN 1.205 nan 8.310 nan 0.000 0.498 120 c N 1.106 119.720 118.600 0.024 0.000 3.312 120 c HA 0.745 5.292 4.570 -0.038 0.000 0.332 120 c C -0.420 173.668 174.090 -0.003 0.000 1.340 120 c CA -1.092 55.245 56.329 0.015 0.000 1.265 120 c CB 0.932 43.459 42.510 0.027 0.000 1.563 120 c HN 0.612 nan 8.230 nan 0.000 0.471 121 T N 1.769 116.318 114.554 -0.008 0.000 2.794 121 T HA 0.566 4.893 4.350 -0.038 0.000 0.280 121 T C -0.102 174.579 174.700 -0.032 0.000 0.987 121 T CA -0.129 61.958 62.100 -0.021 0.000 0.993 121 T CB 0.799 69.657 68.868 -0.016 0.000 0.939 121 T HN 0.605 nan 8.240 nan 0.000 0.449 122 I N 3.908 124.448 120.570 -0.050 0.000 2.396 122 I HA 0.204 4.351 4.170 -0.038 0.000 0.289 122 I C 0.428 176.509 176.117 -0.060 0.000 1.056 122 I CA -0.377 60.870 61.300 -0.088 0.000 1.365 122 I CB 0.433 38.363 38.000 -0.118 0.000 1.407 122 I HN 0.608 nan 8.210 nan 0.000 0.509 123 N N 4.059 122.721 118.700 -0.064 0.000 2.472 123 N HA 0.148 4.865 4.740 -0.038 0.000 0.289 123 N C 0.813 176.337 175.510 0.024 0.000 1.156 123 N CA -0.643 52.404 53.050 -0.006 0.000 0.940 123 N CB 0.836 39.324 38.487 0.001 0.000 1.200 123 N HN 0.479 nan 8.380 nan 0.000 0.511 124 N N 0.358 119.130 118.700 0.120 0.000 2.137 124 N HA -0.225 4.492 4.740 -0.038 0.000 0.190 124 N C 1.264 176.908 175.510 0.223 0.000 1.017 124 N CA 1.860 55.057 53.050 0.245 0.000 0.859 124 N CB 0.028 38.606 38.487 0.153 0.000 1.002 124 N HN 0.576 nan 8.380 nan 0.000 0.428 125 S N -1.227 114.535 115.700 0.103 0.000 2.515 125 S HA -0.042 4.405 4.470 -0.038 0.000 0.231 125 S C 1.160 175.789 174.600 0.047 0.000 0.987 125 S CA 0.782 59.029 58.200 0.078 0.000 0.936 125 S CB -0.127 63.101 63.200 0.046 0.000 0.766 125 S HN 0.258 nan 8.310 nan 0.000 0.528 126 D N 0.952 121.338 120.400 -0.023 0.000 2.219 126 D HA -0.025 4.592 4.640 -0.038 0.000 0.205 126 D C 1.320 177.551 176.300 -0.116 0.000 0.970 126 D CA 0.924 54.865 54.000 -0.099 0.000 0.851 126 D CB -0.449 40.239 40.800 -0.186 0.000 0.943 126 D HN 0.567 nan 8.370 nan 0.000 0.488 127 Y N 0.980 121.292 120.300 0.019 0.000 2.224 127 Y HA -0.094 4.433 4.550 -0.038 0.000 0.289 127 Y C 2.657 178.560 175.900 0.006 0.000 1.146 127 Y CA 1.314 59.416 58.100 0.004 0.000 1.182 127 Y CB -0.336 38.123 38.460 -0.001 0.000 0.983 127 Y HN 0.025 nan 8.280 nan 0.000 0.524 128 G N -0.495 108.402 108.800 0.161 0.000 2.494 128 G HA2 -0.155 3.782 3.960 -0.038 0.000 0.216 128 G HA3 -0.155 3.782 3.960 -0.038 0.000 0.216 128 G C 1.042 175.979 174.900 0.062 0.000 1.140 128 G CA 0.886 46.045 45.100 0.098 0.000 0.801 128 G HN 0.576 nan 8.290 nan 0.000 0.536 129 N N -1.283 117.445 118.700 0.047 0.000 2.082 129 N HA 0.046 4.763 4.740 -0.038 0.000 0.228 129 N C -1.152 174.373 175.510 0.025 0.000 1.341 129 N CA -0.158 52.912 53.050 0.032 0.000 0.873 129 N CB 1.143 39.646 38.487 0.027 0.000 1.137 129 N HN 0.005 nan 8.380 nan 0.000 0.505 130 D N 1.706 122.115 120.400 0.016 0.000 2.363 130 D HA 0.145 4.762 4.640 -0.038 0.000 0.258 130 D C 0.850 177.164 176.300 0.022 0.000 1.259 130 D CA -0.418 53.597 54.000 0.026 0.000 0.921 130 D CB 1.584 42.399 40.800 0.026 0.000 1.201 130 D HN 0.092 nan 8.370 nan 0.000 0.524 131 R N 2.777 123.303 120.500 0.043 0.000 2.105 131 R HA -0.223 4.094 4.340 -0.038 0.000 0.239 131 R C 1.315 177.640 176.300 0.043 0.000 1.135 131 R CA 1.177 57.300 56.100 0.037 0.000 0.967 131 R CB -0.258 30.073 30.300 0.051 0.000 0.861 131 R HN 0.483 nan 8.270 nan 0.000 0.442 132 Y N 1.172 121.449 120.300 -0.037 0.000 2.181 132 Y HA -0.159 4.368 4.550 -0.039 0.000 0.288 132 Y C 2.160 178.022 175.900 -0.062 0.000 1.146 132 Y CA 1.865 59.935 58.100 -0.049 0.000 1.164 132 Y CB -0.017 38.414 38.460 -0.049 0.000 0.982 132 Y HN 0.004 nan 8.280 nan 0.000 0.515 133 R N -0.758 119.753 120.500 0.019 0.000 2.090 133 R HA -0.096 4.221 4.340 -0.038 0.000 0.228 133 R C 2.166 178.381 176.300 -0.142 0.000 1.110 133 R CA 1.338 57.390 56.100 -0.080 0.000 0.973 133 R CB -0.517 29.786 30.300 0.005 0.000 0.869 133 R HN 0.261 nan 8.270 nan 0.000 0.440 134 V N 1.294 121.126 119.914 -0.137 0.000 2.407 134 V HA -0.254 3.843 4.120 -0.038 0.000 0.248 134 V C 1.942 178.037 176.094 0.002 0.000 1.055 134 V CA 1.804 64.023 62.300 -0.135 0.000 1.049 134 V CB -0.347 31.370 31.823 -0.177 0.000 0.662 134 V HN 0.394 nan 8.190 nan 0.000 0.455 135 Q N -1.001 118.757 119.800 -0.070 0.000 2.384 135 Q HA 0.106 4.423 4.340 -0.038 0.000 0.207 135 Q C 1.472 177.407 176.000 -0.108 0.000 0.904 135 Q CA 0.372 56.157 55.803 -0.031 0.000 0.933 135 Q CB 0.203 28.926 28.738 -0.025 0.000 1.077 135 Q HN 0.652 nan 8.270 nan 0.000 0.522 136 N N -0.916 117.590 118.700 -0.325 0.000 2.257 136 N HA 0.095 4.812 4.740 -0.038 0.000 0.200 136 N C 0.112 175.507 175.510 -0.192 0.000 1.163 136 N CA 0.081 52.830 53.050 -0.502 0.000 0.891 136 N CB 0.931 38.776 38.487 -1.070 0.000 1.067 136 N HN 0.072 nan 8.380 nan 0.000 0.497 137 c N 1.720 120.240 118.600 -0.134 0.000 2.345 137 c HA 0.312 4.859 4.570 -0.038 0.000 0.369 137 c C 0.791 174.875 174.090 -0.009 0.000 1.273 137 c CA -0.727 55.573 56.329 -0.048 0.000 2.310 137 c CB 0.923 43.399 42.510 -0.057 0.000 2.219 137 c HN 0.286 nan 8.230 nan 0.000 0.587 138 E N 0.644 120.832 120.200 -0.019 0.000 2.313 138 E HA 0.315 4.642 4.350 -0.038 0.000 0.276 138 E C -0.857 175.682 176.600 -0.102 0.000 1.031 138 E CA -0.352 56.020 56.400 -0.048 0.000 0.857 138 E CB 0.725 30.400 29.700 -0.042 0.000 1.040 138 E HN 0.350 nan 8.360 nan 0.000 0.408 139 L N 4.996 126.108 121.223 -0.185 0.000 2.261 139 L HA 0.069 4.385 4.340 -0.038 0.000 0.289 139 L C 0.096 176.834 176.870 -0.220 0.000 1.059 139 L CA -0.298 54.393 54.840 -0.247 0.000 0.816 139 L CB 0.768 42.551 42.059 -0.460 0.000 1.191 139 L HN 0.521 nan 8.230 nan 0.000 0.431 140 V N 3.178 123.004 119.914 -0.146 0.000 5.043 140 V HA -0.205 3.892 4.120 -0.038 0.000 0.267 140 V C 1.123 177.130 176.094 -0.144 0.000 0.597 140 V CA 1.067 63.281 62.300 -0.143 0.000 0.703 140 V CB -2.727 28.989 31.823 -0.178 0.000 0.558 140 V HN 2.080 nan 8.190 nan 0.000 1.038 141 G N -0.640 108.093 108.800 -0.111 0.000 2.184 141 G HA2 -0.265 3.672 3.960 -0.038 0.000 0.264 141 G HA3 -0.265 3.672 3.960 -0.038 0.000 0.264 141 G C 0.066 174.916 174.900 -0.084 0.000 0.975 141 G CA 0.235 45.285 45.100 -0.083 0.000 0.642 141 G HN 1.454 nan 8.290 nan 0.000 0.536 142 L N 1.157 122.296 121.223 -0.141 0.000 2.410 142 L HA 0.532 4.849 4.340 -0.038 0.000 0.273 142 L C 1.362 178.202 176.870 -0.050 0.000 1.144 142 L CA -0.072 54.687 54.840 -0.134 0.000 0.863 142 L CB 0.913 42.731 42.059 -0.403 0.000 1.140 142 L HN 0.354 nan 8.230 nan 0.000 0.463 143 A N 2.748 125.561 122.820 -0.013 0.000 2.545 143 A HA -0.017 4.280 4.320 -0.038 0.000 0.253 143 A C -0.025 177.659 177.584 0.167 0.000 1.074 143 A CA -0.117 51.875 52.037 -0.076 0.000 0.760 143 A CB -0.290 18.460 19.000 -0.417 0.000 1.005 143 A HN 0.751 nan 8.150 nan 0.000 0.506 144 D N 2.704 123.225 120.400 0.201 0.000 2.339 144 D HA 0.385 5.002 4.640 -0.038 0.000 0.241 144 D C 0.044 176.420 176.300 0.128 0.000 1.183 144 D CA 0.030 54.153 54.000 0.204 0.000 0.859 144 D CB 0.261 41.179 40.800 0.198 0.000 1.067 144 D HN 0.493 nan 8.370 nan 0.000 0.484 145 L N 2.907 124.077 121.223 -0.089 0.000 2.490 145 L HA 0.064 4.381 4.340 -0.038 0.000 0.274 145 L C 0.728 177.189 176.870 -0.683 0.000 1.201 145 L CA -0.010 54.514 54.840 -0.526 0.000 0.869 145 L CB 0.496 42.219 42.059 -0.561 0.000 1.123 145 L HN 0.446 nan 8.230 nan 0.000 0.484 146 D N 1.687 121.657 120.400 -0.718 0.000 2.498 146 D HA -0.020 4.597 4.640 -0.038 0.000 0.229 146 D C 1.316 177.440 176.300 -0.293 0.000 1.188 146 D CA -0.158 53.479 54.000 -0.605 0.000 1.028 146 D CB 0.523 41.145 40.800 -0.297 0.000 1.087 146 D HN 0.593 nan 8.370 nan 0.000 0.510 147 T N -0.238 114.185 114.554 -0.219 0.000 3.155 147 T HA 0.016 4.343 4.350 -0.038 0.000 0.264 147 T C 1.475 176.148 174.700 -0.044 0.000 1.160 147 T CA 0.544 62.573 62.100 -0.118 0.000 1.075 147 T CB 0.115 68.933 68.868 -0.082 0.000 0.921 147 T HN 0.237 nan 8.240 nan 0.000 0.533 148 A N 1.033 123.854 122.820 0.001 0.000 2.195 148 A HA 0.431 4.728 4.320 -0.038 0.000 0.210 148 A C 1.425 179.017 177.584 0.013 0.000 1.165 148 A CA 0.040 52.092 52.037 0.024 0.000 0.806 148 A CB -0.156 18.882 19.000 0.064 0.000 0.847 148 A HN 0.504 nan 8.150 nan 0.000 0.482 149 S N 0.090 115.788 115.700 -0.004 0.000 2.528 149 S HA 0.094 4.541 4.470 -0.038 0.000 0.277 149 S C 0.994 175.607 174.600 0.022 0.000 1.297 149 S CA -0.149 58.062 58.200 0.019 0.000 1.052 149 S CB 0.452 63.666 63.200 0.023 0.000 0.917 149 S HN 0.452 nan 8.310 nan 0.000 0.492 150 N N 3.312 122.039 118.700 0.045 0.000 2.223 150 N HA -0.164 4.553 4.740 -0.038 0.000 0.185 150 N C 1.376 176.914 175.510 0.047 0.000 1.016 150 N CA 1.837 54.909 53.050 0.036 0.000 0.863 150 N CB -0.463 38.051 38.487 0.046 0.000 0.983 150 N HN 0.834 nan 8.380 nan 0.000 0.429 151 Y N 0.214 120.513 120.300 -0.001 0.000 2.163 151 Y HA -0.085 4.443 4.550 -0.038 0.000 0.288 151 Y C 2.048 177.970 175.900 0.036 0.000 1.136 151 Y CA 1.297 59.404 58.100 0.012 0.000 1.147 151 Y CB -0.522 37.948 38.460 0.016 0.000 0.987 151 Y HN -0.076 nan 8.280 nan 0.000 0.509 152 V N 0.845 120.706 119.914 -0.088 0.000 2.343 152 V HA -0.336 3.761 4.120 -0.038 0.000 0.247 152 V C 2.252 178.258 176.094 -0.146 0.000 1.051 152 V CA 2.341 64.573 62.300 -0.113 0.000 1.036 152 V CB -0.729 31.020 31.823 -0.125 0.000 0.654 152 V HN 0.466 nan 8.190 nan 0.000 0.451 153 Q N -0.206 119.521 119.800 -0.121 0.000 2.084 153 Q HA -0.201 4.116 4.340 -0.038 0.000 0.202 153 Q C 2.229 178.152 176.000 -0.128 0.000 0.978 153 Q CA 1.641 57.376 55.803 -0.114 0.000 0.844 153 Q CB -0.267 28.426 28.738 -0.076 0.000 0.898 153 Q HN 0.604 nan 8.270 nan 0.000 0.426 154 N N -0.157 118.458 118.700 -0.142 0.000 2.120 154 N HA -0.107 4.610 4.740 -0.038 0.000 0.188 154 N C 1.742 177.148 175.510 -0.174 0.000 1.024 154 N CA 1.630 54.597 53.050 -0.138 0.000 0.852 154 N CB -0.463 37.953 38.487 -0.118 0.000 1.003 154 N HN 0.197 nan 8.380 nan 0.000 0.424 155 T N 1.363 115.750 114.554 -0.279 0.000 2.777 155 T HA 0.039 4.366 4.350 -0.038 0.000 0.266 155 T C 2.091 176.753 174.700 -0.062 0.000 1.040 155 T CA 0.699 62.664 62.100 -0.225 0.000 1.141 155 T CB -0.118 68.505 68.868 -0.408 0.000 0.868 155 T HN 0.179 nan 8.240 nan 0.000 0.444 156 I N 1.246 121.764 120.570 -0.086 0.000 2.353 156 I HA -0.082 4.065 4.170 -0.038 0.000 0.248 156 I C 2.900 178.917 176.117 -0.168 0.000 1.119 156 I CA 0.851 62.047 61.300 -0.172 0.000 1.417 156 I CB -0.422 37.454 38.000 -0.206 0.000 1.078 156 I HN 0.179 nan 8.210 nan 0.000 0.421 157 A N 0.816 123.548 122.820 -0.148 0.000 1.933 157 A HA -0.117 4.180 4.320 -0.038 0.000 0.218 157 A C 2.525 180.039 177.584 -0.117 0.000 1.175 157 A CA 1.699 53.650 52.037 -0.143 0.000 0.628 157 A CB -0.675 18.258 19.000 -0.111 0.000 0.814 157 A HN 0.418 nan 8.150 nan 0.000 0.444 158 A N -1.511 121.263 122.820 -0.076 0.000 1.930 158 A HA -0.086 4.211 4.320 -0.038 0.000 0.217 158 A C 2.104 179.682 177.584 -0.010 0.000 1.175 158 A CA 1.489 53.503 52.037 -0.039 0.000 0.627 158 A CB -0.727 18.261 19.000 -0.020 0.000 0.815 158 A HN 0.776 nan 8.150 nan 0.000 0.443 159 Y N 0.245 120.440 120.300 -0.176 0.000 2.163 159 Y HA -0.132 4.395 4.550 -0.039 0.000 0.288 159 Y C 2.003 177.790 175.900 -0.189 0.000 1.136 159 Y CA 1.745 59.721 58.100 -0.206 0.000 1.147 159 Y CB -0.158 38.032 38.460 -0.450 0.000 0.987 159 Y HN 0.235 nan 8.280 nan 0.000 0.509 160 I N 0.789 121.134 120.570 -0.374 0.000 2.226 160 I HA -0.343 3.804 4.170 -0.038 0.000 0.245 160 I C 1.723 177.651 176.117 -0.315 0.000 1.100 160 I CA 1.361 62.325 61.300 -0.560 0.000 1.374 160 I CB -0.502 37.105 38.000 -0.656 0.000 1.057 160 I HN 0.361 nan 8.210 nan 0.000 0.413 161 N N 0.483 119.070 118.700 -0.189 0.000 2.270 161 N HA -0.164 4.553 4.740 -0.038 0.000 0.181 161 N C 1.491 176.972 175.510 -0.048 0.000 1.016 161 N CA 1.099 54.096 53.050 -0.087 0.000 0.870 161 N CB -0.361 38.087 38.487 -0.065 0.000 0.979 161 N HN 0.305 nan 8.380 nan 0.000 0.431 162 D N 0.813 121.173 120.400 -0.066 0.000 2.144 162 D HA -0.023 4.594 4.640 -0.038 0.000 0.200 162 D C 2.089 178.373 176.300 -0.026 0.000 0.978 162 D CA 0.410 54.391 54.000 -0.031 0.000 0.833 162 D CB 0.056 40.850 40.800 -0.011 0.000 0.961 162 D HN 0.208 nan 8.370 nan 0.000 0.470 163 L N 0.402 121.578 121.223 -0.078 0.000 2.093 163 L HA -0.153 4.164 4.340 -0.038 0.000 0.208 163 L C 2.572 179.503 176.870 0.102 0.000 1.085 163 L CA 0.891 55.736 54.840 0.008 0.000 0.755 163 L CB -0.306 41.751 42.059 -0.004 0.000 0.904 163 L HN 0.016 nan 8.230 nan 0.000 0.435 164 Q N -0.265 119.617 119.800 0.136 0.000 2.124 164 Q HA -0.191 4.126 4.340 -0.038 0.000 0.202 164 Q C 2.448 178.481 176.000 0.056 0.000 0.977 164 Q CA 1.520 57.398 55.803 0.126 0.000 0.850 164 Q CB -0.229 28.586 28.738 0.127 0.000 0.901 164 Q HN 0.561 nan 8.270 nan 0.000 0.429 165 A N 1.066 123.908 122.820 0.037 0.000 1.940 165 A HA -0.178 4.119 4.320 -0.038 0.000 0.219 165 A C 1.991 179.590 177.584 0.024 0.000 1.176 165 A CA 1.118 53.169 52.037 0.024 0.000 0.631 165 A CB -0.618 18.393 19.000 0.018 0.000 0.814 165 A HN 0.315 nan 8.150 nan 0.000 0.446 166 I N -1.633 118.960 120.570 0.037 0.000 2.493 166 I HA -0.085 4.062 4.170 -0.038 0.000 0.254 166 I C 1.815 177.936 176.117 0.007 0.000 1.160 166 I CA 1.258 62.581 61.300 0.039 0.000 1.445 166 I CB -0.132 37.925 38.000 0.095 0.000 1.086 166 I HN 0.550 nan 8.210 nan 0.000 0.433 167 G N 0.063 108.866 108.800 0.005 0.000 2.273 167 G HA2 -0.157 3.780 3.960 -0.038 0.000 0.162 167 G HA3 -0.157 3.780 3.960 -0.038 0.000 0.162 167 G C 0.161 175.034 174.900 -0.045 0.000 1.006 167 G CA -0.399 44.686 45.100 -0.025 0.000 0.704 167 G HN 0.040 nan 8.290 nan 0.000 0.487 168 V N 2.130 122.025 119.914 -0.032 0.000 2.585 168 V HA 0.230 4.327 4.120 -0.038 0.000 0.296 168 V C 1.396 177.417 176.094 -0.121 0.000 1.035 168 V CA 0.407 62.646 62.300 -0.101 0.000 1.084 168 V CB 1.425 33.180 31.823 -0.113 0.000 0.953 168 V HN 0.198 nan 8.190 nan 0.000 0.483 169 K N 3.051 123.376 120.400 -0.125 0.000 2.352 169 K HA 0.278 4.575 4.320 -0.038 0.000 0.194 169 K C 0.637 177.160 176.600 -0.128 0.000 1.038 169 K CA 0.602 56.855 56.287 -0.057 0.000 1.023 169 K CB 0.952 33.470 32.500 0.030 0.000 0.840 169 K HN 0.833 nan 8.250 nan 0.000 0.519 170 G N 0.083 108.668 108.800 -0.358 0.000 2.684 170 G HA2 0.619 4.555 3.960 -0.038 0.000 0.290 170 G HA3 0.619 4.555 3.960 -0.038 0.000 0.290 170 G C -1.647 172.611 174.900 -1.069 0.000 1.425 170 G CA -0.655 44.080 45.100 -0.609 0.000 0.822 170 G HN -0.052 nan 8.290 nan 0.000 0.482 171 F N -0.600 119.197 119.950 -0.255 0.000 2.591 171 F HA 0.634 5.138 4.527 -0.039 0.000 0.309 171 F C 0.164 175.685 175.800 -0.464 0.000 1.098 171 F CA -0.885 56.989 58.000 -0.209 0.000 0.937 171 F CB 2.748 41.682 39.000 -0.110 0.000 1.250 171 F HN 0.427 nan 8.300 nan 0.000 0.447 172 R N 2.612 122.950 120.500 -0.270 0.000 2.265 172 R HA 0.476 4.793 4.340 -0.038 0.000 0.328 172 R C -1.710 174.554 176.300 -0.059 0.000 0.969 172 R CA -0.490 55.166 56.100 -0.739 0.000 0.832 172 R CB 0.496 30.369 30.300 -0.712 0.000 1.139 172 R HN 0.445 nan 8.270 nan 0.000 0.457 173 F N 4.345 124.145 119.950 -0.251 0.000 2.405 173 F HA 0.170 4.675 4.527 -0.038 0.000 0.358 173 F C 0.889 176.660 175.800 -0.048 0.000 1.151 173 F CA -1.129 56.816 58.000 -0.091 0.000 1.161 173 F CB 0.106 39.071 39.000 -0.058 0.000 1.245 173 F HN 0.516 nan 8.300 nan 0.000 0.545 174 N N 2.421 121.238 118.700 0.195 0.000 2.492 174 N HA 0.147 4.864 4.740 -0.038 0.000 0.260 174 N C 0.589 176.205 175.510 0.176 0.000 1.215 174 N CA 0.762 53.931 53.050 0.200 0.000 0.923 174 N CB 0.820 39.488 38.487 0.303 0.000 1.092 174 N HN 0.769 nan 8.380 nan 0.000 0.448 175 A N 2.458 125.393 122.820 0.192 0.000 2.745 175 A HA -0.192 4.105 4.320 -0.038 0.000 0.296 175 A C 1.394 179.103 177.584 0.207 0.000 1.500 175 A CA 1.011 53.195 52.037 0.245 0.000 0.766 175 A CB -2.060 17.118 19.000 0.296 0.000 1.030 175 A HN 0.714 nan 8.150 nan 0.000 0.489 176 S N -0.058 115.693 115.700 0.085 0.000 2.419 176 S HA -0.183 4.264 4.470 -0.038 0.000 0.233 176 S C 1.905 176.436 174.600 -0.115 0.000 1.016 176 S CA 1.458 59.651 58.200 -0.012 0.000 0.974 176 S CB -0.227 62.907 63.200 -0.110 0.000 0.786 176 S HN 1.045 nan 8.310 nan 0.000 0.492 177 K N 1.099 121.395 120.400 -0.173 0.000 2.283 177 K HA -0.097 4.200 4.320 -0.038 0.000 0.202 177 K C 0.965 177.495 176.600 -0.116 0.000 1.048 177 K CA 1.285 57.463 56.287 -0.181 0.000 0.948 177 K CB -0.396 31.965 32.500 -0.232 0.000 0.742 177 K HN 0.448 nan 8.250 nan 0.000 0.458 178 H N 0.583 119.707 119.070 0.089 0.000 2.533 178 H HA 0.172 4.705 4.556 -0.038 0.000 0.271 178 H C -0.299 175.087 175.328 0.096 0.000 1.000 178 H CA 0.155 56.258 56.048 0.091 0.000 1.149 178 H CB 0.438 30.258 29.762 0.096 0.000 1.375 178 H HN -0.036 nan 8.280 nan 0.000 0.582 179 V N 1.017 121.050 119.914 0.198 0.000 2.531 179 V HA 0.411 4.508 4.120 -0.038 0.000 0.301 179 V C 0.217 176.436 176.094 0.208 0.000 1.034 179 V CA -1.271 61.132 62.300 0.171 0.000 0.865 179 V CB 1.704 33.605 31.823 0.130 0.000 0.995 179 V HN 0.301 nan 8.190 nan 0.000 0.424 180 A N 3.422 126.318 122.820 0.127 0.000 2.546 180 A HA 0.482 4.779 4.320 -0.038 0.000 0.243 180 A C 1.641 179.257 177.584 0.052 0.000 1.063 180 A CA 0.583 52.666 52.037 0.078 0.000 0.757 180 A CB 0.271 19.294 19.000 0.037 0.000 0.991 180 A HN 1.572 nan 8.150 nan 0.000 0.503 181 A N 2.501 125.255 122.820 -0.110 0.000 1.986 181 A HA -0.131 4.166 4.320 -0.038 0.000 0.220 181 A C 2.395 179.926 177.584 -0.088 0.000 1.171 181 A CA 2.422 54.305 52.037 -0.258 0.000 0.640 181 A CB -0.950 17.652 19.000 -0.663 0.000 0.811 181 A HN 1.681 nan 8.150 nan 0.000 0.451 182 S N -0.142 115.522 115.700 -0.061 0.000 2.423 182 S HA -0.141 4.306 4.470 -0.038 0.000 0.231 182 S C 1.330 175.930 174.600 -0.001 0.000 1.014 182 S CA 1.256 59.439 58.200 -0.027 0.000 0.965 182 S CB -0.395 62.793 63.200 -0.021 0.000 0.785 182 S HN 0.499 nan 8.310 nan 0.000 0.495 183 D N 1.887 122.294 120.400 0.013 0.000 2.144 183 D HA 0.098 4.715 4.640 -0.038 0.000 0.200 183 D C 1.823 178.131 176.300 0.013 0.000 0.978 183 D CA 0.840 54.849 54.000 0.014 0.000 0.833 183 D CB -0.328 40.486 40.800 0.023 0.000 0.961 183 D HN 0.449 nan 8.370 nan 0.000 0.470 184 I N 0.477 121.075 120.570 0.047 0.000 2.315 184 I HA -0.233 3.914 4.170 -0.038 0.000 0.248 184 I C 2.271 178.432 176.117 0.073 0.000 1.117 184 I CA 0.845 62.195 61.300 0.084 0.000 1.404 184 I CB -0.162 37.959 38.000 0.201 0.000 1.071 184 I HN -0.033 nan 8.210 nan 0.000 0.419 185 Q N 0.299 120.124 119.800 0.042 0.000 2.084 185 Q HA -0.164 4.153 4.340 -0.038 0.000 0.202 185 Q C 2.438 178.447 176.000 0.016 0.000 0.978 185 Q CA 1.917 57.736 55.803 0.026 0.000 0.844 185 Q CB -0.033 28.707 28.738 0.004 0.000 0.898 185 Q HN 0.413 nan 8.270 nan 0.000 0.426 186 S N 0.803 116.507 115.700 0.007 0.000 2.355 186 S HA -0.133 4.313 4.470 -0.038 0.000 0.222 186 S C 1.799 176.392 174.600 -0.011 0.000 1.031 186 S CA 0.901 59.099 58.200 -0.003 0.000 0.993 186 S CB -0.301 62.895 63.200 -0.006 0.000 0.859 186 S HN 0.267 nan 8.310 nan 0.000 0.453 187 L N 1.699 122.912 121.223 -0.018 0.000 2.012 187 L HA -0.054 4.263 4.340 -0.038 0.000 0.210 187 L C 2.066 178.925 176.870 -0.019 0.000 1.073 187 L CA 1.806 56.621 54.840 -0.042 0.000 0.748 187 L CB -0.611 41.400 42.059 -0.080 0.000 0.891 187 L HN 0.200 nan 8.230 nan 0.000 0.431 188 M N -0.605 119.010 119.600 0.025 0.000 2.279 188 M HA -0.072 4.385 4.480 -0.038 0.000 0.264 188 M C 2.346 178.650 176.300 0.005 0.000 1.062 188 M CA 1.506 56.827 55.300 0.035 0.000 1.099 188 M CB -1.703 30.935 32.600 0.063 0.000 1.394 188 M HN 0.465 nan 8.290 nan 0.000 0.426 189 A N 0.088 122.908 122.820 -0.000 0.000 2.067 189 A HA -0.143 4.154 4.320 -0.038 0.000 0.219 189 A C 2.159 179.734 177.584 -0.015 0.000 1.158 189 A CA 1.341 53.374 52.037 -0.006 0.000 0.661 189 A CB -0.434 18.563 19.000 -0.006 0.000 0.801 189 A HN 0.512 nan 8.150 nan 0.000 0.452 190 K N -0.734 119.651 120.400 -0.024 0.000 2.393 190 K HA 0.211 4.508 4.320 -0.038 0.000 0.193 190 K C -0.330 176.244 176.600 -0.045 0.000 1.026 190 K CA -0.088 56.178 56.287 -0.035 0.000 1.064 190 K CB 0.495 32.968 32.500 -0.046 0.000 0.833 190 K HN 0.243 nan 8.250 nan 0.000 0.521 191 V N 3.195 123.083 119.914 -0.044 0.000 2.498 191 V HA 0.056 4.153 4.120 -0.038 0.000 0.279 191 V C 0.063 176.135 176.094 -0.035 0.000 1.048 191 V CA -0.884 61.380 62.300 -0.059 0.000 0.967 191 V CB 0.942 32.725 31.823 -0.066 0.000 0.988 191 V HN 0.250 nan 8.190 nan 0.000 0.473 192 N N 3.478 122.158 118.700 -0.033 0.000 2.508 192 N HA 0.386 5.103 4.740 -0.038 0.000 0.264 192 N C 0.744 176.252 175.510 -0.002 0.000 1.216 192 N CA 0.962 54.003 53.050 -0.015 0.000 0.943 192 N CB 1.186 39.666 38.487 -0.011 0.000 1.113 192 N HN 1.042 nan 8.380 nan 0.000 0.447 193 G N 1.115 109.915 108.800 -0.001 0.000 2.564 193 G HA2 -0.259 3.678 3.960 -0.038 0.000 0.273 193 G HA3 -0.259 3.678 3.960 -0.038 0.000 0.273 193 G C -0.614 174.288 174.900 0.004 0.000 1.242 193 G CA 0.349 45.451 45.100 0.003 0.000 0.951 193 G HN 1.146 nan 8.290 nan 0.000 0.564 194 S N 0.808 116.512 115.700 0.007 0.000 2.312 194 S HA 0.640 5.087 4.470 -0.038 0.000 0.173 194 S C -1.771 172.835 174.600 0.011 0.000 1.488 194 S CA 0.055 58.256 58.200 0.002 0.000 1.239 194 S CB 2.029 65.222 63.200 -0.011 0.000 1.215 194 S HN 0.935 nan 8.310 nan 0.000 0.438 195 P HA 0.386 nan 4.420 nan 0.000 0.276 195 P C -0.404 176.894 177.300 -0.003 0.000 1.261 195 P CA -0.537 62.603 63.100 0.067 0.000 0.800 195 P CB 0.747 32.597 31.700 0.250 0.000 1.066 196 V N 1.053 120.922 119.914 -0.075 0.000 2.470 196 V HA 0.104 4.201 4.120 -0.038 0.000 0.276 196 V C 0.447 176.420 176.094 -0.202 0.000 1.040 196 V CA 0.035 62.231 62.300 -0.174 0.000 1.008 196 V CB 0.900 32.540 31.823 -0.306 0.000 0.990 196 V HN 0.245 nan 8.190 nan 0.000 0.477 197 V N 6.848 126.660 119.914 -0.169 0.000 2.531 197 V HA 0.574 4.671 4.120 -0.038 0.000 0.301 197 V C -0.548 175.457 176.094 -0.148 0.000 1.034 197 V CA -0.639 61.500 62.300 -0.268 0.000 0.865 197 V CB 1.600 33.166 31.823 -0.427 0.000 0.995 197 V HN 0.758 nan 8.190 nan 0.000 0.424 198 F N 2.337 122.088 119.950 -0.331 0.000 2.529 198 F HA 0.812 5.316 4.527 -0.038 0.000 0.320 198 F C -0.406 175.330 175.800 -0.106 0.000 1.118 198 F CA -0.850 57.048 58.000 -0.170 0.000 0.915 198 F CB 1.570 40.511 39.000 -0.099 0.000 1.161 198 F HN 0.409 nan 8.300 nan 0.000 0.445 199 Q N 2.824 122.639 119.800 0.025 0.000 2.290 199 Q HA 0.191 4.508 4.340 -0.038 0.000 0.259 199 Q C -0.680 175.378 176.000 0.096 0.000 0.941 199 Q CA -0.692 55.122 55.803 0.018 0.000 0.912 199 Q CB 2.104 30.874 28.738 0.053 0.000 1.244 199 Q HN 0.743 nan 8.270 nan 0.000 0.441 200 E N 3.318 123.574 120.200 0.093 0.000 1.944 200 E HA 0.153 4.480 4.350 -0.038 0.000 0.272 200 E C -1.259 175.397 176.600 0.094 0.000 1.195 200 E CA -0.194 56.329 56.400 0.205 0.000 0.926 200 E CB 0.367 30.194 29.700 0.212 0.000 1.051 200 E HN 0.311 nan 8.360 nan 0.000 0.404 201 V N 7.062 127.034 119.914 0.097 0.000 2.378 201 V HA 0.307 4.404 4.120 -0.038 0.000 0.288 201 V C 0.155 176.216 176.094 -0.056 0.000 1.016 201 V CA -0.684 61.570 62.300 -0.076 0.000 0.840 201 V CB 1.503 33.214 31.823 -0.186 0.000 0.994 201 V HN 0.588 nan 8.190 nan 0.000 0.431 202 I N 4.387 124.786 120.570 -0.285 0.000 2.291 202 I HA 0.391 4.538 4.170 -0.038 0.000 0.290 202 I C -0.592 175.378 176.117 -0.245 0.000 1.050 202 I CA 0.129 61.098 61.300 -0.552 0.000 1.245 202 I CB 0.882 38.422 38.000 -0.767 0.000 1.405 202 I HN 0.567 nan 8.210 nan 0.000 0.478 203 D N 6.097 126.437 120.400 -0.100 0.000 2.476 203 D HA 0.195 4.812 4.640 -0.038 0.000 0.251 203 D C 0.181 176.491 176.300 0.018 0.000 1.291 203 D CA -0.362 53.624 54.000 -0.023 0.000 0.939 203 D CB 1.352 42.174 40.800 0.036 0.000 1.221 203 D HN 0.338 nan 8.370 nan 0.000 0.567 204 Q N 2.069 121.871 119.800 0.002 0.000 2.282 204 Q HA 0.374 4.691 4.340 -0.038 0.000 0.206 204 Q C 0.687 176.715 176.000 0.047 0.000 0.878 204 Q CA 0.076 55.900 55.803 0.036 0.000 0.944 204 Q CB 1.225 29.977 28.738 0.023 0.000 1.100 204 Q HN 0.723 nan 8.270 nan 0.000 0.509 205 G N -0.621 108.204 108.800 0.042 0.000 2.617 205 G HA2 0.115 4.052 3.960 -0.038 0.000 0.686 205 G HA3 0.115 4.052 3.960 -0.038 0.000 0.686 205 G C 0.371 175.294 174.900 0.038 0.000 1.214 205 G CA -0.247 44.881 45.100 0.048 0.000 0.796 205 G HN 0.467 nan 8.290 nan 0.000 0.654 206 G N -0.483 108.341 108.800 0.041 0.000 2.155 206 G HA2 -0.178 3.759 3.960 -0.038 0.000 0.257 206 G HA3 -0.178 3.759 3.960 -0.038 0.000 0.257 206 G C 0.268 175.196 174.900 0.048 0.000 0.983 206 G CA 1.428 46.552 45.100 0.039 0.000 0.676 206 G HN 1.117 nan 8.290 nan 0.000 0.528 207 E N -0.522 119.710 120.200 0.053 0.000 2.283 207 E HA 0.587 4.914 4.350 -0.038 0.000 0.271 207 E C 1.409 178.053 176.600 0.072 0.000 1.031 207 E CA -0.090 56.354 56.400 0.072 0.000 0.868 207 E CB 1.309 31.049 29.700 0.066 0.000 1.094 207 E HN 0.344 nan 8.360 nan 0.000 0.401 208 A N 2.219 125.086 122.820 0.079 0.000 2.015 208 A HA -0.020 4.277 4.320 -0.038 0.000 0.219 208 A C 0.922 178.545 177.584 0.065 0.000 1.163 208 A CA 0.702 52.777 52.037 0.062 0.000 0.646 208 A CB 0.268 19.299 19.000 0.052 0.000 0.806 208 A HN 0.277 nan 8.150 nan 0.000 0.448 209 V N 0.001 119.963 119.914 0.081 0.000 2.384 209 V HA 0.593 4.690 4.120 -0.038 0.000 0.287 209 V C 0.538 176.704 176.094 0.121 0.000 1.020 209 V CA -0.263 62.099 62.300 0.104 0.000 0.850 209 V CB 1.118 33.008 31.823 0.112 0.000 0.987 209 V HN 0.377 nan 8.190 nan 0.000 0.436 210 G N 2.439 111.322 108.800 0.139 0.000 2.410 210 G HA2 0.550 4.487 3.960 -0.038 0.000 0.330 210 G HA3 0.550 4.487 3.960 -0.038 0.000 0.330 210 G C 0.839 175.878 174.900 0.233 0.000 1.142 210 G CA 0.073 45.260 45.100 0.144 0.000 0.902 210 G HN 0.931 nan 8.290 nan 0.000 0.491 211 A N 0.951 123.887 122.820 0.194 0.000 1.972 211 A HA -0.059 4.238 4.320 -0.038 0.000 0.219 211 A C 2.623 180.373 177.584 0.276 0.000 1.169 211 A CA 2.404 54.583 52.037 0.238 0.000 0.635 211 A CB -0.626 18.468 19.000 0.157 0.000 0.810 211 A HN 1.342 nan 8.150 nan 0.000 0.446 212 S N 0.030 115.840 115.700 0.183 0.000 2.442 212 S HA -0.195 4.252 4.470 -0.038 0.000 0.236 212 S C 1.436 176.095 174.600 0.098 0.000 1.007 212 S CA 1.401 59.679 58.200 0.131 0.000 0.965 212 S CB -0.491 62.764 63.200 0.092 0.000 0.773 212 S HN 0.693 nan 8.310 nan 0.000 0.504 213 E N -0.064 120.186 120.200 0.084 0.000 2.338 213 E HA -0.065 4.262 4.350 -0.038 0.000 0.197 213 E C 0.694 177.128 176.600 -0.278 0.000 1.007 213 E CA 0.990 57.316 56.400 -0.123 0.000 0.849 213 E CB -0.189 29.360 29.700 -0.253 0.000 0.774 213 E HN 0.830 nan 8.360 nan 0.000 0.506 214 Y N -0.361 119.972 120.300 0.055 0.000 2.458 214 Y HA 0.156 4.682 4.550 -0.039 0.000 0.256 214 Y C 1.630 177.561 175.900 0.052 0.000 1.159 214 Y CA -0.199 57.938 58.100 0.061 0.000 1.261 214 Y CB 0.240 38.748 38.460 0.081 0.000 1.119 214 Y HN -0.033 nan 8.280 nan 0.000 0.524 215 L N -0.176 121.133 121.223 0.143 0.000 2.187 215 L HA -0.229 4.088 4.340 -0.038 0.000 0.213 215 L C 2.315 179.220 176.870 0.058 0.000 1.100 215 L CA 1.768 56.665 54.840 0.095 0.000 0.765 215 L CB -0.435 41.666 42.059 0.070 0.000 0.904 215 L HN 0.322 nan 8.230 nan 0.000 0.437 216 S N -2.196 113.528 115.700 0.039 0.000 2.558 216 S HA -0.044 4.403 4.470 -0.038 0.000 0.217 216 S C 1.565 176.182 174.600 0.028 0.000 0.975 216 S CA 0.612 58.824 58.200 0.020 0.000 0.912 216 S CB -0.284 62.917 63.200 0.001 0.000 0.776 216 S HN 0.483 nan 8.310 nan 0.000 0.526 217 T N -2.083 112.505 114.554 0.057 0.000 3.069 217 T HA 0.625 4.952 4.350 -0.038 0.000 0.252 217 T C 0.888 175.608 174.700 0.034 0.000 1.053 217 T CA 0.117 62.256 62.100 0.064 0.000 0.964 217 T CB 0.479 69.419 68.868 0.121 0.000 1.005 217 T HN 0.854 nan 8.240 nan 0.000 0.532 218 G N 0.856 109.676 108.800 0.032 0.000 2.352 218 G HA2 0.330 4.267 3.960 -0.038 0.000 0.283 218 G HA3 0.330 4.267 3.960 -0.038 0.000 0.283 218 G C -1.619 173.303 174.900 0.036 0.000 1.308 218 G CA -1.163 43.935 45.100 -0.002 0.000 0.892 218 G HN 0.308 nan 8.290 nan 0.000 0.504 219 L N -0.388 120.859 121.223 0.041 0.000 2.472 219 L HA 0.635 4.952 4.340 -0.038 0.000 0.260 219 L C 0.216 177.171 176.870 0.142 0.000 1.209 219 L CA -0.741 54.148 54.840 0.081 0.000 0.817 219 L CB 0.986 43.098 42.059 0.088 0.000 1.106 219 L HN 0.369 nan 8.230 nan 0.000 0.479 220 V N -0.922 119.080 119.914 0.147 0.000 2.789 220 V HA 0.266 4.363 4.120 -0.038 0.000 0.311 220 V C -0.037 176.175 176.094 0.196 0.000 1.073 220 V CA -0.894 61.514 62.300 0.179 0.000 0.921 220 V CB 2.057 33.977 31.823 0.161 0.000 1.009 220 V HN 0.874 nan 8.190 nan 0.000 0.426 221 T N 0.175 114.897 114.554 0.279 0.000 2.799 221 T HA 0.294 4.621 4.350 -0.038 0.000 0.296 221 T C -0.093 174.728 174.700 0.202 0.000 0.947 221 T CA -0.236 62.033 62.100 0.281 0.000 1.141 221 T CB 0.816 69.976 68.868 0.486 0.000 0.891 221 T HN 0.715 nan 8.240 nan 0.000 0.533 222 E N 2.805 122.990 120.200 -0.025 0.000 1.998 222 E HA 0.299 4.626 4.350 -0.038 0.000 0.257 222 E C -0.199 176.254 176.600 -0.245 0.000 1.038 222 E CA -0.947 55.406 56.400 -0.079 0.000 0.869 222 E CB -0.709 28.930 29.700 -0.101 0.000 1.135 222 E HN 0.696 nan 8.360 nan 0.000 0.430 223 F N 2.267 122.125 119.950 -0.153 0.000 2.408 223 F HA -0.072 4.431 4.527 -0.039 0.000 0.300 223 F C 1.767 177.460 175.800 -0.179 0.000 1.090 223 F CA 0.812 58.735 58.000 -0.129 0.000 1.427 223 F CB 0.167 39.184 39.000 0.028 0.000 1.070 223 F HN 0.368 nan 8.300 nan 0.000 0.549 224 K N -0.955 119.369 120.400 -0.128 0.000 2.211 224 K HA -0.212 4.085 4.320 -0.038 0.000 0.203 224 K C 1.769 178.123 176.600 -0.410 0.000 1.050 224 K CA 1.121 57.269 56.287 -0.233 0.000 0.945 224 K CB -0.358 31.945 32.500 -0.327 0.000 0.732 224 K HN 0.259 nan 8.250 nan 0.000 0.451 225 Y N 1.356 121.165 120.300 -0.817 0.000 2.114 225 Y HA -0.293 4.239 4.550 -0.031 0.000 0.284 225 Y C 2.757 178.552 175.900 -0.175 0.000 1.143 225 Y CA 1.851 59.597 58.100 -0.589 0.000 1.135 225 Y CB -0.557 37.575 38.460 -0.547 0.000 0.980 225 Y HN 0.006 nan 8.280 nan 0.000 0.499 226 S N -1.074 114.611 115.700 -0.024 0.000 2.370 226 S HA -0.219 4.228 4.470 -0.038 0.000 0.226 226 S C 2.122 176.777 174.600 0.092 0.000 1.033 226 S CA 2.429 60.646 58.200 0.029 0.000 1.011 226 S CB -0.979 62.187 63.200 -0.056 0.000 0.852 226 S HN 0.761 nan 8.310 nan 0.000 0.457 227 T N -0.908 113.704 114.554 0.097 0.000 2.857 227 T HA 0.082 4.409 4.350 -0.038 0.000 0.266 227 T C 1.691 176.487 174.700 0.161 0.000 1.048 227 T CA 0.993 63.173 62.100 0.134 0.000 1.139 227 T CB -0.438 68.515 68.868 0.142 0.000 0.874 227 T HN 0.269 nan 8.240 nan 0.000 0.455 228 E N 0.956 121.277 120.200 0.202 0.000 2.107 228 E HA 0.062 4.389 4.350 -0.038 0.000 0.191 228 E C 2.114 178.834 176.600 0.200 0.000 0.982 228 E CA 0.492 57.090 56.400 0.330 0.000 0.809 228 E CB -0.469 29.581 29.700 0.582 0.000 0.756 228 E HN 0.408 nan 8.360 nan 0.000 0.459 229 L N 0.572 121.846 121.223 0.085 0.000 2.056 229 L HA -0.001 4.316 4.340 -0.038 0.000 0.207 229 L C 2.141 179.029 176.870 0.030 0.000 1.078 229 L CA 2.169 56.941 54.840 -0.114 0.000 0.749 229 L CB -0.884 41.077 42.059 -0.165 0.000 0.901 229 L HN 0.127 nan 8.230 nan 0.000 0.433 230 G N -0.904 107.938 108.800 0.069 0.000 2.402 230 G HA2 -0.317 3.620 3.960 -0.038 0.000 0.216 230 G HA3 -0.317 3.620 3.960 -0.038 0.000 0.216 230 G C 1.538 176.511 174.900 0.123 0.000 1.162 230 G CA 0.737 45.893 45.100 0.094 0.000 0.777 230 G HN 0.526 nan 8.290 nan 0.000 0.539 231 N N 0.013 118.795 118.700 0.138 0.000 2.188 231 N HA -0.113 4.604 4.740 -0.038 0.000 0.184 231 N C 2.082 177.680 175.510 0.146 0.000 1.018 231 N CA 1.649 54.791 53.050 0.152 0.000 0.858 231 N CB 0.012 38.612 38.487 0.189 0.000 0.989 231 N HN 0.235 nan 8.380 nan 0.000 0.426 232 T N -0.023 114.613 114.554 0.136 0.000 2.812 232 T HA -0.023 4.304 4.350 -0.038 0.000 0.264 232 T C 1.537 176.154 174.700 -0.139 0.000 1.042 232 T CA 0.750 62.868 62.100 0.031 0.000 1.140 232 T CB -0.374 68.484 68.868 -0.016 0.000 0.870 232 T HN 0.158 nan 8.240 nan 0.000 0.445 233 F N 1.508 121.337 119.950 -0.203 0.000 2.234 233 F HA 0.040 4.549 4.527 -0.030 0.000 0.299 233 F C 2.548 178.256 175.800 -0.153 0.000 1.087 233 F CA 0.982 58.846 58.000 -0.227 0.000 1.340 233 F CB -0.078 38.795 39.000 -0.211 0.000 1.031 233 F HN -0.012 nan 8.300 nan 0.000 0.500 234 R N -0.496 120.060 120.500 0.093 0.000 2.075 234 R HA 0.051 4.368 4.340 -0.038 0.000 0.220 234 R C 1.044 177.361 176.300 0.028 0.000 1.118 234 R CA 1.548 57.695 56.100 0.077 0.000 0.986 234 R CB -0.310 30.049 30.300 0.099 0.000 0.884 234 R HN 0.293 nan 8.270 nan 0.000 0.439 235 N N -0.659 118.053 118.700 0.019 0.000 2.171 235 N HA 0.126 4.843 4.740 -0.038 0.000 0.212 235 N C 0.255 175.740 175.510 -0.042 0.000 1.184 235 N CA -0.058 53.001 53.050 0.014 0.000 0.888 235 N CB 1.540 40.070 38.487 0.070 0.000 1.038 235 N HN 0.082 nan 8.380 nan 0.000 0.517 236 G N -0.347 108.348 108.800 -0.174 0.000 3.122 236 G HA2 0.575 4.512 3.960 -0.038 0.000 0.180 236 G HA3 0.575 4.512 3.960 -0.038 0.000 0.180 236 G C -0.899 173.430 174.900 -0.951 0.000 1.279 236 G CA -0.379 44.376 45.100 -0.574 0.000 0.987 236 G HN 0.039 nan 8.290 nan 0.000 0.589 237 S N -0.294 114.360 115.700 -1.744 0.000 2.482 237 S HA 0.344 4.791 4.470 -0.038 0.000 0.303 237 S C 1.326 175.358 174.600 -0.948 0.000 1.091 237 S CA -0.584 56.860 58.200 -1.259 0.000 1.057 237 S CB 1.719 64.098 63.200 -1.368 0.000 1.031 237 S HN 0.418 nan 8.310 nan 0.000 0.485 238 L N 1.818 122.632 121.223 -0.682 0.000 2.191 238 L HA -0.104 4.213 4.340 -0.038 0.000 0.212 238 L C 2.575 179.308 176.870 -0.229 0.000 1.103 238 L CA 1.143 55.641 54.840 -0.571 0.000 0.769 238 L CB -0.686 41.010 42.059 -0.606 0.000 0.908 238 L HN 0.839 nan 8.230 nan 0.000 0.438 239 A N -0.397 122.312 122.820 -0.184 0.000 2.076 239 A HA -0.203 4.094 4.320 -0.038 0.000 0.220 239 A C 1.807 179.522 177.584 0.219 0.000 1.160 239 A CA 1.110 53.207 52.037 0.100 0.000 0.653 239 A CB -0.661 18.340 19.000 0.001 0.000 0.801 239 A HN 0.530 nan 8.150 nan 0.000 0.455 240 W N -0.117 121.178 121.300 -0.008 0.000 2.465 240 W HA 0.060 4.651 4.660 -0.114 0.000 0.268 240 W C 1.483 178.065 176.519 0.106 0.000 1.242 240 W CA 0.251 57.620 57.345 0.040 0.000 1.248 240 W CB -1.023 28.491 29.460 0.091 0.000 1.118 240 W HN 0.279 nan 8.180 nan 0.000 0.587 241 L N 1.266 122.546 121.223 0.095 0.000 2.622 241 L HA -0.104 4.213 4.340 -0.038 0.000 0.233 241 L C 2.445 179.098 176.870 -0.362 0.000 1.156 241 L CA 1.006 55.700 54.840 -0.245 0.000 0.866 241 L CB -1.014 40.650 42.059 -0.658 0.000 0.980 241 L HN -0.048 nan 8.230 nan 0.000 0.448 242 S N 0.925 116.247 115.700 -0.630 0.000 2.440 242 S HA -0.176 4.271 4.470 -0.038 0.000 0.238 242 S C 1.356 175.609 174.600 -0.579 0.000 1.010 242 S CA 1.452 58.812 58.200 -1.400 0.000 0.972 242 S CB -0.391 61.981 63.200 -1.379 0.000 0.774 242 S HN 0.730 nan 8.310 nan 0.000 0.501 243 N N -0.266 118.336 118.700 -0.163 0.000 2.365 243 N HA 0.179 4.895 4.740 -0.038 0.000 0.257 243 N C -0.445 175.133 175.510 0.113 0.000 1.287 243 N CA -0.824 52.241 53.050 0.026 0.000 0.882 243 N CB -1.051 37.458 38.487 0.037 0.000 1.250 243 N HN 0.456 nan 8.380 nan 0.000 0.507 244 F N 1.495 121.256 119.950 -0.315 0.000 2.602 244 F HA 0.308 4.803 4.527 -0.054 0.000 0.367 244 F C 1.455 176.948 175.800 -0.510 0.000 1.126 244 F CA 1.826 59.298 58.000 -0.879 0.000 1.321 244 F CB 0.326 38.724 39.000 -1.005 0.000 1.094 244 F HN 0.455 nan 8.300 nan 0.000 0.594 245 G N 4.322 112.369 108.800 -1.256 0.000 2.348 245 G HA2 -0.232 3.705 3.960 -0.038 0.000 0.199 245 G HA3 -0.232 3.705 3.960 -0.038 0.000 0.199 245 G C 0.276 174.778 174.900 -0.663 0.000 1.235 245 G CA -0.054 44.438 45.100 -1.013 0.000 1.264 245 G HN 0.514 nan 8.290 nan 0.000 0.543 246 E N 0.834 120.960 120.200 -0.123 0.000 2.160 246 E HA 0.069 4.396 4.350 -0.038 0.000 0.195 246 E C 2.502 179.069 176.600 -0.056 0.000 0.991 246 E CA 1.821 58.224 56.400 0.006 0.000 0.810 246 E CB -0.554 29.209 29.700 0.105 0.000 0.742 246 E HN 0.765 nan 8.360 nan 0.000 0.466 247 G N -0.208 108.559 108.800 -0.055 0.000 2.432 247 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.219 247 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.219 247 G C 0.593 175.492 174.900 -0.002 0.000 1.135 247 G CA 0.492 45.593 45.100 0.002 0.000 0.767 247 G HN 0.255 nan 8.290 nan 0.000 0.550 248 W N 0.017 121.015 121.300 -0.504 0.000 3.256 248 W HA 0.424 5.031 4.660 -0.088 0.000 0.269 248 W C 1.734 178.019 176.519 -0.389 0.000 1.310 248 W CA -0.107 56.913 57.345 -0.543 0.000 1.673 248 W CB -0.034 28.874 29.460 -0.921 0.000 1.115 248 W HN 0.360 nan 8.180 nan 0.000 0.686 249 G N -1.050 107.703 108.800 -0.079 0.000 2.144 249 G HA2 -0.251 3.686 3.960 -0.038 0.000 0.218 249 G HA3 -0.251 3.686 3.960 -0.038 0.000 0.218 249 G C 0.234 175.292 174.900 0.265 0.000 0.988 249 G CA -0.725 44.421 45.100 0.077 0.000 0.659 249 G HN 0.201 nan 8.290 nan 0.000 0.522 250 F N 1.045 120.999 119.950 0.007 0.000 2.399 250 F HA 0.572 5.087 4.527 -0.020 0.000 0.313 250 F C 1.786 177.654 175.800 0.113 0.000 1.202 250 F CA -0.804 57.206 58.000 0.017 0.000 1.192 250 F CB 0.469 39.378 39.000 -0.152 0.000 1.256 250 F HN 0.219 nan 8.300 nan 0.000 0.558 251 M N 0.693 120.515 119.600 0.371 0.000 2.157 251 M HA 0.380 4.837 4.480 -0.038 0.000 0.304 251 M C -2.716 173.760 176.300 0.292 0.000 1.171 251 M CA -1.655 53.800 55.300 0.259 0.000 1.157 251 M CB -0.486 32.227 32.600 0.188 0.000 1.403 251 M HN 0.073 nan 8.290 nan 0.000 0.473 252 P HA -0.012 nan 4.420 nan 0.000 0.265 252 P C 0.288 177.587 177.300 -0.002 0.000 1.187 252 P CA 0.182 63.348 63.100 0.109 0.000 0.766 252 P CB 0.723 32.449 31.700 0.042 0.000 0.820 253 S N 2.671 118.313 115.700 -0.096 0.000 2.365 253 S HA -0.182 4.265 4.470 -0.038 0.000 0.225 253 S C 1.823 176.183 174.600 -0.400 0.000 1.039 253 S CA 2.122 60.002 58.200 -0.532 0.000 1.033 253 S CB -0.943 62.056 63.200 -0.334 0.000 0.887 253 S HN 0.599 nan 8.310 nan 0.000 0.447 254 S N -0.443 115.111 115.700 -0.245 0.000 2.547 254 S HA 0.131 4.578 4.470 -0.038 0.000 0.235 254 S C 1.536 176.044 174.600 -0.154 0.000 0.980 254 S CA 0.970 59.037 58.200 -0.222 0.000 0.941 254 S CB -0.193 62.895 63.200 -0.187 0.000 0.763 254 S HN 0.405 nan 8.310 nan 0.000 0.532 255 S N 0.503 116.134 115.700 -0.115 0.000 2.526 255 S HA 0.587 5.033 4.470 -0.038 0.000 0.220 255 S C 0.614 175.198 174.600 -0.026 0.000 1.017 255 S CA 0.022 58.195 58.200 -0.045 0.000 0.930 255 S CB 0.481 63.683 63.200 0.003 0.000 0.856 255 S HN 0.733 nan 8.310 nan 0.000 0.497 256 A N 1.534 124.298 122.820 -0.094 0.000 2.301 256 A HA 0.688 4.985 4.320 -0.038 0.000 0.312 256 A C -0.378 177.163 177.584 -0.072 0.000 1.182 256 A CA -0.303 51.691 52.037 -0.072 0.000 0.826 256 A CB 0.692 19.637 19.000 -0.093 0.000 1.134 256 A HN 0.155 nan 8.150 nan 0.000 0.501 257 V N 3.710 123.606 119.914 -0.030 0.000 2.398 257 V HA 0.511 4.608 4.120 -0.038 0.000 0.286 257 V C 0.180 176.174 176.094 -0.168 0.000 1.026 257 V CA -0.169 62.099 62.300 -0.053 0.000 0.868 257 V CB 1.178 32.983 31.823 -0.030 0.000 0.982 257 V HN 0.973 nan 8.190 nan 0.000 0.443 258 V N 3.510 123.254 119.914 -0.283 0.000 3.113 258 V HA 0.965 5.062 4.120 -0.038 0.000 0.316 258 V C -0.934 174.913 176.094 -0.412 0.000 1.125 258 V CA -0.924 61.006 62.300 -0.616 0.000 1.026 258 V CB 2.057 33.264 31.823 -1.026 0.000 1.080 258 V HN 0.867 nan 8.190 nan 0.000 0.444 259 F N -1.410 118.353 119.950 -0.311 0.000 2.744 259 F HA 0.738 5.245 4.527 -0.034 0.000 0.311 259 F C 0.043 175.843 175.800 -0.001 0.000 1.144 259 F CA -0.855 57.039 58.000 -0.176 0.000 0.938 259 F CB 0.712 39.581 39.000 -0.219 0.000 1.292 259 F HN 0.248 nan 8.300 nan 0.000 0.444 260 V N 0.233 120.288 119.914 0.234 0.000 2.453 260 V HA 0.018 4.115 4.120 -0.038 0.000 0.247 260 V C 0.129 176.411 176.094 0.313 0.000 1.048 260 V CA 2.171 64.587 62.300 0.192 0.000 1.049 260 V CB -0.717 31.107 31.823 0.002 0.000 0.672 260 V HN 0.935 nan 8.190 nan 0.000 0.457 261 D N -1.082 119.554 120.400 0.394 0.000 2.639 261 D HA 0.270 4.887 4.640 -0.038 0.000 0.271 261 D C -1.132 175.173 176.300 0.007 0.000 1.254 261 D CA -0.647 53.532 54.000 0.297 0.000 0.810 261 D CB 1.491 42.413 40.800 0.205 0.000 1.351 261 D HN 0.252 nan 8.370 nan 0.000 0.427 262 N N -1.829 116.733 118.700 -0.230 0.000 2.831 262 N HA 0.130 4.847 4.740 -0.038 0.000 0.276 262 N C 1.112 176.414 175.510 -0.346 0.000 1.416 262 N CA -0.481 52.298 53.050 -0.452 0.000 0.799 262 N CB 0.376 38.292 38.487 -0.951 0.000 1.554 262 N HN 0.602 nan 8.380 nan 0.000 0.541 263 H N -0.907 117.884 119.070 -0.465 0.000 2.457 263 H HA -0.031 4.502 4.556 -0.038 0.000 0.297 263 H C -0.169 174.746 175.328 -0.688 0.000 1.092 263 H CA 1.451 57.000 56.048 -0.832 0.000 1.309 263 H CB -0.029 28.850 29.762 -1.472 0.000 1.382 263 H HN 0.536 nan 8.280 nan 0.000 0.535 264 D N 1.382 121.189 120.400 -0.987 0.000 2.146 264 D HA -0.129 4.488 4.640 -0.038 0.000 0.209 264 D C 2.030 178.238 176.300 -0.154 0.000 0.973 264 D CA 1.348 55.020 54.000 -0.546 0.000 0.860 264 D CB -0.217 40.349 40.800 -0.391 0.000 1.015 264 D HN 0.529 nan 8.370 nan 0.000 0.465 265 N N 1.480 120.131 118.700 -0.081 0.000 2.520 265 N HA -0.184 4.533 4.740 -0.038 0.000 0.185 265 N C 1.516 177.031 175.510 0.008 0.000 1.068 265 N CA 0.843 53.917 53.050 0.040 0.000 0.911 265 N CB -0.661 37.934 38.487 0.179 0.000 0.961 265 N HN 0.369 nan 8.380 nan 0.000 0.446 266 Q N 0.188 119.948 119.800 -0.067 0.000 2.472 266 Q HA -0.000 4.317 4.340 -0.038 0.000 0.208 266 Q C 0.630 176.627 176.000 -0.006 0.000 0.958 266 Q CA 0.485 56.270 55.803 -0.030 0.000 0.932 266 Q CB -0.104 28.613 28.738 -0.036 0.000 1.007 266 Q HN 0.573 nan 8.270 nan 0.000 0.508 267 R N -1.124 119.332 120.500 -0.073 0.000 2.629 267 R HA 0.488 4.805 4.340 -0.038 0.000 0.408 267 R C 0.694 176.981 176.300 -0.022 0.000 1.057 267 R CA 0.061 56.117 56.100 -0.074 0.000 1.119 267 R CB 0.688 30.794 30.300 -0.324 0.000 1.403 267 R HN 0.205 nan 8.270 nan 0.000 0.576 268 G N 1.009 109.797 108.800 -0.020 0.000 2.258 268 G HA2 -0.265 3.672 3.960 -0.038 0.000 0.233 268 G HA3 -0.265 3.672 3.960 -0.038 0.000 0.233 268 G C -0.066 174.764 174.900 -0.117 0.000 1.006 268 G CA -0.148 44.903 45.100 -0.083 0.000 0.620 268 G HN 0.529 nan 8.290 nan 0.000 0.511 269 H N 1.074 120.145 119.070 0.001 0.000 3.205 269 H HA 0.405 4.937 4.556 -0.039 0.000 0.262 269 H C 1.516 176.828 175.328 -0.027 0.000 1.333 269 H CA 0.969 57.014 56.048 -0.005 0.000 1.499 269 H CB -0.049 29.725 29.762 0.019 0.000 1.609 269 H HN 1.358 nan 8.280 nan 0.000 0.498 270 G N 2.639 111.464 108.800 0.041 0.000 2.132 270 G HA2 -0.176 3.761 3.960 -0.038 0.000 0.228 270 G HA3 -0.176 3.761 3.960 -0.038 0.000 0.228 270 G C 0.375 175.313 174.900 0.064 0.000 1.000 270 G CA -0.175 44.925 45.100 -0.000 0.000 0.693 270 G HN 1.003 nan 8.290 nan 0.000 0.515 271 G N -1.270 107.571 108.800 0.068 0.000 2.768 271 G HA2 0.851 4.788 3.960 -0.038 0.000 0.297 271 G HA3 0.851 4.788 3.960 -0.038 0.000 0.297 271 G C -0.111 174.826 174.900 0.062 0.000 1.430 271 G CA 0.724 45.883 45.100 0.099 0.000 1.030 271 G HN 1.492 nan 8.290 nan 0.000 0.553 272 A N 0.711 123.571 122.820 0.065 0.000 2.250 272 A HA 0.762 5.059 4.320 -0.038 0.000 0.283 272 A C 1.890 179.507 177.584 0.055 0.000 1.206 272 A CA 0.467 52.535 52.037 0.051 0.000 0.840 272 A CB 0.109 19.140 19.000 0.051 0.000 1.220 272 A HN 1.755 nan 8.150 nan 0.000 0.505 273 G N -0.156 108.673 108.800 0.048 0.000 2.509 273 G HA2 -0.195 3.742 3.960 -0.038 0.000 0.218 273 G HA3 -0.195 3.742 3.960 -0.038 0.000 0.218 273 G C 0.857 175.791 174.900 0.057 0.000 1.124 273 G CA 1.092 46.219 45.100 0.046 0.000 0.776 273 G HN 0.838 nan 8.290 nan 0.000 0.547 274 N N 0.458 119.199 118.700 0.069 0.000 2.512 274 N HA -0.038 4.679 4.740 -0.038 0.000 0.183 274 N C 0.629 176.194 175.510 0.092 0.000 1.073 274 N CA 0.058 53.158 53.050 0.083 0.000 0.911 274 N CB -0.491 38.052 38.487 0.093 0.000 0.964 274 N HN 0.120 nan 8.380 nan 0.000 0.447 275 V N 1.925 121.894 119.914 0.091 0.000 2.585 275 V HA 0.051 4.148 4.120 -0.038 0.000 0.296 275 V C 0.762 176.912 176.094 0.094 0.000 1.035 275 V CA -0.283 62.080 62.300 0.105 0.000 1.084 275 V CB 0.401 32.292 31.823 0.113 0.000 0.953 275 V HN 0.161 nan 8.190 nan 0.000 0.483 276 I N 5.346 125.991 120.570 0.125 0.000 2.365 276 I HA 0.479 4.626 4.170 -0.038 0.000 0.291 276 I C 0.601 176.844 176.117 0.209 0.000 1.004 276 I CA 0.077 61.470 61.300 0.155 0.000 1.311 276 I CB 1.556 39.652 38.000 0.160 0.000 1.401 276 I HN 0.835 nan 8.210 nan 0.000 0.491 277 T N 1.560 116.109 114.554 -0.008 0.000 2.742 277 T HA 0.370 4.697 4.350 -0.038 0.000 0.282 277 T C 0.878 175.067 174.700 -0.853 0.000 1.025 277 T CA -0.680 61.177 62.100 -0.406 0.000 1.020 277 T CB 0.927 69.548 68.868 -0.412 0.000 1.317 277 T HN 0.467 nan 8.240 nan 0.000 0.538 278 F N 0.390 119.790 119.950 -0.917 0.000 2.250 278 F HA 0.101 4.605 4.527 -0.038 0.000 0.301 278 F C 1.908 177.667 175.800 -0.068 0.000 1.077 278 F CA 1.238 58.913 58.000 -0.542 0.000 1.348 278 F CB -1.248 37.564 39.000 -0.313 0.000 1.040 278 F HN 0.641 nan 8.300 nan 0.000 0.509 279 E N 0.414 120.209 120.200 -0.674 0.000 2.265 279 E HA -0.168 4.159 4.350 -0.038 0.000 0.196 279 E C 1.100 177.649 176.600 -0.085 0.000 0.996 279 E CA 1.124 57.324 56.400 -0.333 0.000 0.832 279 E CB -0.359 29.044 29.700 -0.495 0.000 0.756 279 E HN 0.586 nan 8.360 nan 0.000 0.491 280 D N -0.101 120.274 120.400 -0.042 0.000 2.340 280 D HA 0.036 4.653 4.640 -0.038 0.000 0.220 280 D C 1.277 177.683 176.300 0.178 0.000 1.039 280 D CA 0.674 54.723 54.000 0.082 0.000 0.866 280 D CB 0.415 41.283 40.800 0.115 0.000 0.913 280 D HN 0.205 nan 8.370 nan 0.000 0.523 281 G N 2.455 111.387 108.800 0.220 0.000 2.665 281 G HA2 -0.467 3.470 3.960 -0.038 0.000 0.326 281 G HA3 -0.467 3.470 3.960 -0.038 0.000 0.326 281 G C 1.214 176.275 174.900 0.269 0.000 1.231 281 G CA 0.821 46.058 45.100 0.227 0.000 0.992 281 G HN 0.328 nan 8.290 nan 0.000 0.549 282 R N 0.447 121.050 120.500 0.172 0.000 2.159 282 R HA 0.073 4.390 4.340 -0.038 0.000 0.237 282 R C 2.582 179.020 176.300 0.230 0.000 1.131 282 R CA 2.425 58.618 56.100 0.154 0.000 0.982 282 R CB -0.818 29.590 30.300 0.180 0.000 0.868 282 R HN 0.679 nan 8.270 nan 0.000 0.453 283 L N -0.638 120.782 121.223 0.328 0.000 2.093 283 L HA -0.097 4.219 4.340 -0.038 0.000 0.208 283 L C 1.856 178.798 176.870 0.120 0.000 1.085 283 L CA 1.695 56.678 54.840 0.238 0.000 0.755 283 L CB -0.747 41.496 42.059 0.306 0.000 0.904 283 L HN 0.262 nan 8.230 nan 0.000 0.435 284 Y N 0.283 120.631 120.300 0.080 0.000 2.242 284 Y HA -0.230 4.298 4.550 -0.037 0.000 0.291 284 Y C 2.301 178.240 175.900 0.065 0.000 1.137 284 Y CA 1.866 60.005 58.100 0.066 0.000 1.181 284 Y CB -0.238 38.332 38.460 0.183 0.000 0.989 284 Y HN 0.312 nan 8.280 nan 0.000 0.527 285 D N 0.066 120.576 120.400 0.183 0.000 2.092 285 D HA -0.208 4.409 4.640 -0.038 0.000 0.193 285 D C 2.308 178.584 176.300 -0.039 0.000 0.994 285 D CA 1.797 55.837 54.000 0.066 0.000 0.828 285 D CB -0.428 40.265 40.800 -0.179 0.000 0.963 285 D HN 0.376 nan 8.370 nan 0.000 0.450 286 L N 0.716 121.891 121.223 -0.079 0.000 2.083 286 L HA -0.133 4.184 4.340 -0.038 0.000 0.209 286 L C 2.622 179.341 176.870 -0.251 0.000 1.083 286 L CA 1.022 55.836 54.840 -0.043 0.000 0.752 286 L CB -0.475 41.612 42.059 0.047 0.000 0.899 286 L HN -0.035 nan 8.230 nan 0.000 0.433 287 A N 0.152 122.590 122.820 -0.637 0.000 1.902 287 A HA -0.194 4.102 4.320 -0.038 0.000 0.217 287 A C 2.112 179.482 177.584 -0.357 0.000 1.181 287 A CA 1.674 53.136 52.037 -0.959 0.000 0.623 287 A CB -0.567 17.935 19.000 -0.830 0.000 0.818 287 A HN 0.451 nan 8.150 nan 0.000 0.443 288 N N 0.070 118.596 118.700 -0.290 0.000 2.142 288 N HA -0.116 4.601 4.740 -0.038 0.000 0.186 288 N C 1.790 177.307 175.510 0.011 0.000 1.023 288 N CA 1.552 54.513 53.050 -0.148 0.000 0.852 288 N CB -0.236 38.126 38.487 -0.209 0.000 0.998 288 N HN 0.263 nan 8.380 nan 0.000 0.424 289 V N 1.519 121.461 119.914 0.046 0.000 2.287 289 V HA -0.251 3.846 4.120 -0.038 0.000 0.248 289 V C 2.058 178.219 176.094 0.111 0.000 1.053 289 V CA 1.609 63.959 62.300 0.083 0.000 1.027 289 V CB -0.698 31.198 31.823 0.121 0.000 0.646 289 V HN 0.209 nan 8.190 nan 0.000 0.447 290 F N 0.121 120.123 119.950 0.086 0.000 2.075 290 F HA -0.266 4.233 4.527 -0.045 0.000 0.297 290 F C 2.466 178.444 175.800 0.296 0.000 1.113 290 F CA 2.498 60.630 58.000 0.218 0.000 1.218 290 F CB -0.312 38.843 39.000 0.259 0.000 0.984 290 F HN 0.094 nan 8.300 nan 0.000 0.472 291 M N 0.072 119.840 119.600 0.279 0.000 2.082 291 M HA -0.249 4.208 4.480 -0.038 0.000 0.258 291 M C 1.964 178.397 176.300 0.221 0.000 1.069 291 M CA 2.057 57.553 55.300 0.327 0.000 1.102 291 M CB -0.454 32.351 32.600 0.342 0.000 1.336 291 M HN 0.345 nan 8.290 nan 0.000 0.404 292 L N -0.184 121.130 121.223 0.152 0.000 2.217 292 L HA -0.066 4.251 4.340 -0.038 0.000 0.211 292 L C 2.646 179.637 176.870 0.201 0.000 1.107 292 L CA 0.873 55.805 54.840 0.154 0.000 0.783 292 L CB -0.759 41.367 42.059 0.112 0.000 0.919 292 L HN 0.411 nan 8.230 nan 0.000 0.442 293 A N -1.266 121.642 122.820 0.147 0.000 1.975 293 A HA -0.103 4.194 4.320 -0.038 0.000 0.215 293 A C 0.892 178.713 177.584 0.396 0.000 1.170 293 A CA 0.141 52.312 52.037 0.223 0.000 0.656 293 A CB -0.357 18.511 19.000 -0.220 0.000 0.821 293 A HN 0.285 nan 8.150 nan 0.000 0.449 294 Y N 1.761 122.124 120.300 0.105 0.000 2.442 294 Y HA 0.263 4.785 4.550 -0.046 0.000 0.330 294 Y C -1.756 174.275 175.900 0.218 0.000 1.129 294 Y CA -1.845 56.275 58.100 0.033 0.000 1.365 294 Y CB 0.988 39.191 38.460 -0.428 0.000 1.233 294 Y HN 0.132 nan 8.280 nan 0.000 0.529 295 P HA -0.031 nan 4.420 nan 0.000 0.237 295 P C -1.470 175.984 177.300 0.258 0.000 1.723 295 P CA 0.651 63.866 63.100 0.193 0.000 0.882 295 P CB -0.726 31.087 31.700 0.189 0.000 1.810 296 Y N 0.839 121.300 120.300 0.269 0.000 2.376 296 Y HA 0.503 5.035 4.550 -0.031 0.000 0.340 296 Y C 0.728 176.740 175.900 0.188 0.000 0.965 296 Y CA 0.495 58.761 58.100 0.275 0.000 1.078 296 Y CB 1.570 40.331 38.460 0.502 0.000 1.193 296 Y HN 0.457 nan 8.280 nan 0.000 0.452 297 G N 3.262 111.700 108.800 -0.604 0.000 2.894 297 G HA2 -0.329 3.608 3.960 -0.038 0.000 0.247 297 G HA3 -0.329 3.608 3.960 -0.038 0.000 0.247 297 G C -1.867 173.001 174.900 -0.054 0.000 1.442 297 G CA -0.132 44.725 45.100 -0.406 0.000 0.897 297 G HN 0.996 nan 8.290 nan 0.000 0.550 298 Y N 3.136 123.342 120.300 -0.157 0.000 2.491 298 Y HA 0.589 5.115 4.550 -0.040 0.000 0.334 298 Y C -1.845 174.068 175.900 0.021 0.000 0.969 298 Y CA -2.996 55.088 58.100 -0.026 0.000 1.241 298 Y CB 1.287 39.730 38.460 -0.029 0.000 1.105 298 Y HN 0.529 nan 8.280 nan 0.000 0.503 299 P HA 0.280 nan 4.420 nan 0.000 0.281 299 P C -1.639 175.447 177.300 -0.356 0.000 1.249 299 P CA -0.543 62.490 63.100 -0.111 0.000 0.810 299 P CB 1.597 33.295 31.700 -0.003 0.000 1.008 300 K N 0.951 121.034 120.400 -0.528 0.000 2.463 300 K HA 0.502 4.799 4.320 -0.038 0.000 0.255 300 K C -0.966 175.413 176.600 -0.370 0.000 0.942 300 K CA -0.998 54.749 56.287 -0.900 0.000 0.814 300 K CB 1.373 32.746 32.500 -1.879 0.000 1.122 300 K HN 0.026 nan 8.250 nan 0.000 0.425 301 V N 4.068 123.862 119.914 -0.199 0.000 2.686 301 V HA 0.141 4.238 4.120 -0.038 0.000 0.295 301 V C 0.180 176.235 176.094 -0.065 0.000 1.055 301 V CA -0.440 61.841 62.300 -0.032 0.000 1.050 301 V CB 1.031 32.949 31.823 0.158 0.000 0.984 301 V HN 0.897 nan 8.190 nan 0.000 0.482 302 M N 4.331 123.935 119.600 0.007 0.000 2.277 302 M HA 0.444 4.901 4.480 -0.038 0.000 0.350 302 M C -0.134 176.162 176.300 -0.007 0.000 1.180 302 M CA 0.623 55.925 55.300 0.003 0.000 1.103 302 M CB 1.456 34.100 32.600 0.074 0.000 1.577 302 M HN 0.606 nan 8.290 nan 0.000 0.459 303 S N 2.768 118.433 115.700 -0.059 0.000 2.774 303 S HA 0.744 5.191 4.470 -0.038 0.000 0.297 303 S C -1.150 173.513 174.600 0.105 0.000 1.143 303 S CA -0.603 57.595 58.200 -0.003 0.000 1.090 303 S CB 0.482 63.586 63.200 -0.161 0.000 1.019 303 S HN 0.843 nan 8.310 nan 0.000 0.482 304 S N 2.936 118.695 115.700 0.098 0.000 2.786 304 S HA 0.816 5.263 4.470 -0.038 0.000 0.307 304 S C -1.278 173.407 174.600 0.142 0.000 1.121 304 S CA -0.716 57.541 58.200 0.096 0.000 0.975 304 S CB 0.686 63.835 63.200 -0.085 0.000 1.220 304 S HN 0.784 nan 8.310 nan 0.000 0.550 305 Y N -1.152 119.171 120.300 0.040 0.000 2.545 305 Y HA 0.628 5.155 4.550 -0.037 0.000 0.348 305 Y C -0.965 174.818 175.900 -0.195 0.000 1.002 305 Y CA -1.429 56.568 58.100 -0.172 0.000 1.039 305 Y CB 0.470 38.707 38.460 -0.371 0.000 1.271 305 Y HN 0.440 nan 8.280 nan 0.000 0.467 306 D N 2.821 123.132 120.400 -0.148 0.000 2.346 306 D HA 0.034 4.651 4.640 -0.038 0.000 0.260 306 D C 0.106 176.239 176.300 -0.278 0.000 1.252 306 D CA -0.064 53.777 54.000 -0.265 0.000 0.895 306 D CB 0.229 40.827 40.800 -0.337 0.000 1.097 306 D HN 0.621 nan 8.370 nan 0.000 0.489 307 F N 2.061 121.950 119.950 -0.100 0.000 2.765 307 F HA 0.206 4.709 4.527 -0.039 0.000 0.302 307 F C 0.861 176.664 175.800 0.005 0.000 1.111 307 F CA -0.553 57.459 58.000 0.020 0.000 1.359 307 F CB -0.496 38.594 39.000 0.149 0.000 1.097 307 F HN 0.309 nan 8.300 nan 0.000 0.577 308 H N 0.351 119.415 119.070 -0.009 0.000 2.692 308 H HA -0.173 4.360 4.556 -0.038 0.000 0.316 308 H C 1.763 177.131 175.328 0.067 0.000 1.176 308 H CA 0.545 56.596 56.048 0.005 0.000 1.142 308 H CB -1.651 28.147 29.762 0.059 0.000 1.475 308 H HN 0.775 nan 8.280 nan 0.000 0.423 309 G N -0.277 108.568 108.800 0.075 0.000 2.284 309 G HA2 -0.355 3.582 3.960 -0.038 0.000 0.261 309 G HA3 -0.355 3.582 3.960 -0.038 0.000 0.261 309 G C 0.177 175.324 174.900 0.412 0.000 0.997 309 G CA 0.583 45.821 45.100 0.229 0.000 0.621 309 G HN 0.658 nan 8.290 nan 0.000 0.534 310 D N 1.402 122.083 120.400 0.468 0.000 2.352 310 D HA 0.438 5.055 4.640 -0.038 0.000 0.245 310 D C 1.967 178.521 176.300 0.424 0.000 1.224 310 D CA 0.633 54.868 54.000 0.392 0.000 0.879 310 D CB 0.674 41.669 40.800 0.325 0.000 1.057 310 D HN 0.328 nan 8.370 nan 0.000 0.491 311 T N 0.096 114.846 114.554 0.326 0.000 3.118 311 T HA -0.049 4.278 4.350 -0.038 0.000 0.260 311 T C 0.805 175.823 174.700 0.531 0.000 1.139 311 T CA 0.473 62.731 62.100 0.262 0.000 1.085 311 T CB 0.244 69.247 68.868 0.226 0.000 0.934 311 T HN 0.227 nan 8.240 nan 0.000 0.518 312 D N 1.349 122.035 120.400 0.476 0.000 2.392 312 D HA 0.326 4.943 4.640 -0.038 0.000 0.206 312 D C 1.081 177.558 176.300 0.294 0.000 1.046 312 D CA 0.141 54.414 54.000 0.456 0.000 0.865 312 D CB 0.078 41.106 40.800 0.379 0.000 0.969 312 D HN 0.581 nan 8.370 nan 0.000 0.509 313 A N 1.239 124.264 122.820 0.342 0.000 2.565 313 A HA 0.430 4.727 4.320 -0.038 0.000 0.237 313 A C 1.071 178.865 177.584 0.350 0.000 1.053 313 A CA 0.562 52.764 52.037 0.274 0.000 0.755 313 A CB 0.213 19.392 19.000 0.299 0.000 0.980 313 A HN 0.137 nan 8.150 nan 0.000 0.506 314 G N 0.877 109.744 108.800 0.110 0.000 2.563 314 G HA2 0.517 4.454 3.960 -0.038 0.000 0.283 314 G HA3 0.517 4.454 3.960 -0.038 0.000 0.283 314 G C 0.612 175.287 174.900 -0.376 0.000 1.309 314 G CA -0.106 44.993 45.100 -0.000 0.000 1.022 314 G HN 1.195 nan 8.290 nan 0.000 0.501 315 G N -0.945 107.393 108.800 -0.770 0.000 2.588 315 G HA2 0.489 4.426 3.960 -0.038 0.000 0.278 315 G HA3 0.489 4.426 3.960 -0.038 0.000 0.278 315 G C -2.260 172.103 174.900 -0.895 0.000 1.307 315 G CA -0.690 43.527 45.100 -1.472 0.000 1.016 315 G HN 0.520 nan 8.290 nan 0.000 0.503 316 P HA 0.082 nan 4.420 nan 0.000 0.269 316 P C 0.125 177.217 177.300 -0.346 0.000 1.217 316 P CA -0.232 62.468 63.100 -0.666 0.000 0.783 316 P CB 0.484 31.589 31.700 -0.992 0.000 0.898 317 N N 0.143 118.720 118.700 -0.205 0.000 2.327 317 N HA 0.153 4.870 4.740 -0.038 0.000 0.231 317 N C -0.609 174.866 175.510 -0.059 0.000 1.130 317 N CA 0.311 53.294 53.050 -0.111 0.000 0.845 317 N CB 0.227 38.660 38.487 -0.091 0.000 1.073 317 N HN 0.109 nan 8.380 nan 0.000 0.496 318 V N 1.625 121.521 119.914 -0.029 0.000 2.760 318 V HA 0.452 4.549 4.120 -0.038 0.000 0.309 318 V C -2.367 173.819 176.094 0.153 0.000 1.077 318 V CA -1.999 60.317 62.300 0.028 0.000 0.910 318 V CB 3.058 34.883 31.823 0.004 0.000 1.008 318 V HN -0.027 nan 8.190 nan 0.000 0.424 319 P HA 0.186 nan 4.420 nan 0.000 0.274 319 P C 0.834 178.008 177.300 -0.211 0.000 1.246 319 P CA 0.062 63.114 63.100 -0.080 0.000 0.795 319 P CB 1.424 33.063 31.700 -0.101 0.000 1.006 320 V N 0.393 119.887 119.914 -0.700 0.000 2.307 320 V HA -0.133 3.964 4.120 -0.038 0.000 0.245 320 V C 1.290 177.009 176.094 -0.626 0.000 1.045 320 V CA 1.623 63.353 62.300 -0.951 0.000 1.024 320 V CB -1.361 29.487 31.823 -1.625 0.000 0.651 320 V HN 0.563 nan 8.190 nan 0.000 0.449 321 H N 1.526 120.419 119.070 -0.295 0.000 2.821 321 H HA 0.291 4.824 4.556 -0.039 0.000 0.262 321 H C -0.433 174.831 175.328 -0.107 0.000 1.402 321 H CA -0.197 55.760 56.048 -0.151 0.000 1.293 321 H CB -0.064 29.634 29.762 -0.107 0.000 1.533 321 H HN 0.210 nan 8.280 nan 0.000 0.528 322 N N 2.763 121.446 118.700 -0.028 0.000 2.699 322 N HA 0.013 4.730 4.740 -0.038 0.000 0.232 322 N C -0.479 175.034 175.510 0.005 0.000 1.027 322 N CA -0.456 52.585 53.050 -0.014 0.000 0.920 322 N CB -0.205 38.265 38.487 -0.028 0.000 1.148 322 N HN 0.511 nan 8.380 nan 0.000 0.509 323 N N 2.661 121.370 118.700 0.015 0.000 2.714 323 N HA -0.221 4.496 4.740 -0.038 0.000 0.253 323 N C 0.636 176.159 175.510 0.023 0.000 1.024 323 N CA 0.732 53.791 53.050 0.016 0.000 0.726 323 N CB -1.022 37.471 38.487 0.009 0.000 0.908 323 N HN 0.850 nan 8.380 nan 0.000 0.542 324 G N -1.526 107.296 108.800 0.037 0.000 2.179 324 G HA2 -0.348 3.589 3.960 -0.038 0.000 0.260 324 G HA3 -0.348 3.589 3.960 -0.038 0.000 0.260 324 G C -0.088 174.838 174.900 0.043 0.000 0.977 324 G CA 0.449 45.576 45.100 0.044 0.000 0.641 324 G HN 0.567 nan 8.290 nan 0.000 0.533 325 N N -0.536 118.180 118.700 0.025 0.000 2.405 325 N HA 0.667 5.384 4.740 -0.038 0.000 0.299 325 N C -0.695 174.793 175.510 -0.036 0.000 1.075 325 N CA -0.608 52.446 53.050 0.006 0.000 0.884 325 N CB 1.788 40.273 38.487 -0.003 0.000 1.194 325 N HN 0.174 nan 8.380 nan 0.000 0.491 326 L N 2.024 123.211 121.223 -0.059 0.000 2.264 326 L HA 0.305 4.622 4.340 -0.038 0.000 0.287 326 L C -0.137 176.630 176.870 -0.172 0.000 1.039 326 L CA -0.247 54.488 54.840 -0.175 0.000 0.829 326 L CB 0.645 42.617 42.059 -0.144 0.000 1.211 326 L HN 0.501 nan 8.230 nan 0.000 0.427 327 E N 4.062 124.149 120.200 -0.188 0.000 2.773 327 E HA 0.079 4.406 4.350 -0.038 0.000 0.302 327 E C -0.390 176.163 176.600 -0.077 0.000 1.574 327 E CA 0.080 56.439 56.400 -0.068 0.000 1.775 327 E CB -0.313 29.421 29.700 0.055 0.000 1.413 327 E HN 0.520 nan 8.360 nan 0.000 0.471 328 c N -0.582 117.855 118.600 -0.272 0.000 2.401 328 c HA 0.390 4.937 4.570 -0.038 0.000 0.356 328 c C 1.069 174.929 174.090 -0.384 0.000 1.192 328 c CA -0.493 55.518 56.329 -0.531 0.000 2.028 328 c CB -0.159 41.574 42.510 -1.295 0.000 2.344 328 c HN 0.701 nan 8.230 nan 0.000 0.525 329 F N -1.086 118.954 119.950 0.149 0.000 2.732 329 F HA -0.287 4.216 4.527 -0.039 0.000 0.443 329 F C 1.125 176.969 175.800 0.073 0.000 0.572 329 F CA 1.051 59.128 58.000 0.128 0.000 1.050 329 F CB -2.042 36.990 39.000 0.052 0.000 1.665 329 F HN 0.720 nan 8.300 nan 0.000 0.278 330 A N 0.340 123.265 122.820 0.174 0.000 3.699 330 A HA 0.658 4.955 4.320 -0.038 0.000 0.167 330 A C 1.539 179.171 177.584 0.079 0.000 1.780 330 A CA 0.570 52.676 52.037 0.115 0.000 1.483 330 A CB -0.598 18.451 19.000 0.082 0.000 1.720 330 A HN 0.620 nan 8.150 nan 0.000 0.671 331 S N -0.313 115.426 115.700 0.065 0.000 2.614 331 S HA 0.174 4.621 4.470 -0.038 0.000 0.230 331 S C 0.475 175.087 174.600 0.021 0.000 0.952 331 S CA -0.280 57.975 58.200 0.092 0.000 0.949 331 S CB -0.441 62.866 63.200 0.177 0.000 0.786 331 S HN 0.505 nan 8.310 nan 0.000 0.478 332 N N 1.015 119.672 118.700 -0.073 0.000 1.968 332 N HA 0.331 5.048 4.740 -0.038 0.000 0.151 332 N C -0.726 174.590 175.510 -0.324 0.000 1.344 332 N CA -0.255 52.631 53.050 -0.274 0.000 1.057 332 N CB -0.376 37.949 38.487 -0.271 0.000 1.232 332 N HN 0.405 nan 8.380 nan 0.000 0.355 333 W N 2.338 123.578 121.300 -0.100 0.000 2.287 333 W HA 0.341 4.978 4.660 -0.039 0.000 0.313 333 W C 1.364 177.836 176.519 -0.079 0.000 1.267 333 W CA -0.628 56.671 57.345 -0.077 0.000 1.201 333 W CB 0.774 30.111 29.460 -0.205 0.000 1.196 333 W HN 0.091 nan 8.180 nan 0.000 0.536 334 K N 1.876 122.349 120.400 0.122 0.000 2.186 334 K HA -0.002 4.295 4.320 -0.038 0.000 0.202 334 K C 0.790 177.540 176.600 0.250 0.000 1.052 334 K CA 0.425 56.766 56.287 0.091 0.000 0.965 334 K CB -0.866 31.467 32.500 -0.280 0.000 0.746 334 K HN 0.686 nan 8.250 nan 0.000 0.457 335 c N 2.120 120.833 118.600 0.189 0.000 4.209 335 c HA -0.097 4.450 4.570 -0.038 0.000 0.305 335 c C 1.244 175.281 174.090 -0.089 0.000 1.339 335 c CA 0.255 56.643 56.329 0.098 0.000 2.062 335 c CB -2.650 39.769 42.510 -0.151 0.000 1.307 335 c HN 0.480 nan 8.230 nan 0.000 0.706 336 E N 0.520 120.520 120.200 -0.333 0.000 2.209 336 E HA -0.191 4.136 4.350 -0.038 0.000 0.196 336 E C 1.972 178.388 176.600 -0.306 0.000 0.993 336 E CA 1.659 57.511 56.400 -0.914 0.000 0.819 336 E CB -0.183 29.103 29.700 -0.689 0.000 0.745 336 E HN 0.977 nan 8.360 nan 0.000 0.477 337 H N -0.018 118.987 119.070 -0.107 0.000 2.518 337 H HA 0.067 4.599 4.556 -0.039 0.000 0.289 337 H C 1.367 176.839 175.328 0.240 0.000 1.051 337 H CA 0.968 57.049 56.048 0.055 0.000 1.280 337 H CB -0.046 29.576 29.762 -0.233 0.000 1.380 337 H HN 0.101 nan 8.280 nan 0.000 0.566 338 R N -0.641 119.682 120.500 -0.295 0.000 2.290 338 R HA 0.045 4.362 4.340 -0.038 0.000 0.197 338 R C -0.190 176.363 176.300 0.422 0.000 0.913 338 R CA -0.418 55.645 56.100 -0.061 0.000 1.040 338 R CB 0.234 30.392 30.300 -0.238 0.000 0.992 338 R HN 0.108 nan 8.270 nan 0.000 0.500 339 W N 1.299 122.712 121.300 0.189 0.000 2.264 339 W HA 0.012 4.648 4.660 -0.040 0.000 0.331 339 W C 1.785 178.428 176.519 0.207 0.000 1.364 339 W CA -0.572 56.881 57.345 0.180 0.000 1.253 339 W CB 0.227 29.824 29.460 0.227 0.000 1.215 339 W HN -0.022 nan 8.180 nan 0.000 0.561 340 S N 3.289 119.198 115.700 0.348 0.000 2.378 340 S HA -0.334 4.113 4.470 -0.038 0.000 0.229 340 S C 1.689 176.426 174.600 0.229 0.000 1.052 340 S CA 2.076 60.418 58.200 0.238 0.000 1.084 340 S CB -0.499 62.775 63.200 0.123 0.000 0.950 340 S HN 0.462 nan 8.310 nan 0.000 0.440 341 Y N 1.149 121.567 120.300 0.196 0.000 2.293 341 Y HA 0.114 4.640 4.550 -0.040 0.000 0.291 341 Y C 2.203 178.200 175.900 0.162 0.000 1.137 341 Y CA 1.004 59.198 58.100 0.157 0.000 1.202 341 Y CB -0.329 38.223 38.460 0.152 0.000 0.990 341 Y HN 0.304 nan 8.280 nan 0.000 0.537 342 I N -0.973 119.829 120.570 0.387 0.000 2.233 342 I HA -0.235 3.912 4.170 -0.038 0.000 0.243 342 I C 2.549 178.819 176.117 0.255 0.000 1.093 342 I CA 1.059 62.527 61.300 0.281 0.000 1.380 342 I CB -0.654 37.514 38.000 0.280 0.000 1.067 342 I HN 0.132 nan 8.210 nan 0.000 0.413 343 A N 1.095 124.107 122.820 0.319 0.000 1.933 343 A HA -0.111 4.186 4.320 -0.038 0.000 0.218 343 A C 2.414 180.093 177.584 0.159 0.000 1.175 343 A CA 1.859 54.073 52.037 0.296 0.000 0.628 343 A CB -1.397 17.852 19.000 0.416 0.000 0.814 343 A HN 0.466 nan 8.150 nan 0.000 0.444 344 G N -0.591 108.297 108.800 0.147 0.000 2.422 344 G HA2 0.024 3.961 3.960 -0.038 0.000 0.218 344 G HA3 0.024 3.961 3.960 -0.038 0.000 0.218 344 G C 1.485 176.449 174.900 0.107 0.000 1.146 344 G CA 1.227 46.383 45.100 0.093 0.000 0.769 344 G HN 0.695 nan 8.290 nan 0.000 0.547 345 G N 0.283 109.145 108.800 0.103 0.000 2.408 345 G HA2 -0.088 3.849 3.960 -0.038 0.000 0.217 345 G HA3 -0.088 3.849 3.960 -0.038 0.000 0.217 345 G C 1.746 176.711 174.900 0.108 0.000 1.150 345 G CA 1.051 46.211 45.100 0.099 0.000 0.776 345 G HN 0.310 nan 8.290 nan 0.000 0.542 346 V N 1.206 121.139 119.914 0.032 0.000 2.343 346 V HA -0.180 3.917 4.120 -0.038 0.000 0.247 346 V C 2.480 178.536 176.094 -0.064 0.000 1.051 346 V CA 2.331 64.580 62.300 -0.085 0.000 1.036 346 V CB -0.378 31.238 31.823 -0.345 0.000 0.654 346 V HN 0.437 nan 8.190 nan 0.000 0.451 347 D N -0.606 119.786 120.400 -0.014 0.000 2.117 347 D HA -0.231 4.386 4.640 -0.038 0.000 0.197 347 D C 1.932 178.200 176.300 -0.053 0.000 0.987 347 D CA 1.352 55.343 54.000 -0.015 0.000 0.829 347 D CB -0.190 40.659 40.800 0.082 0.000 0.961 347 D HN 0.387 nan 8.370 nan 0.000 0.460 348 F N 0.997 120.906 119.950 -0.068 0.000 2.075 348 F HA -0.075 4.428 4.527 -0.040 0.000 0.297 348 F C 2.468 178.156 175.800 -0.186 0.000 1.113 348 F CA 1.557 59.506 58.000 -0.085 0.000 1.218 348 F CB -0.241 38.753 39.000 -0.010 0.000 0.984 348 F HN -0.182 nan 8.300 nan 0.000 0.472 349 R N 0.524 121.056 120.500 0.053 0.000 2.091 349 R HA -0.208 4.108 4.340 -0.038 0.000 0.238 349 R C 2.046 178.203 176.300 -0.239 0.000 1.136 349 R CA 2.177 58.227 56.100 -0.084 0.000 0.959 349 R CB -0.620 29.712 30.300 0.052 0.000 0.856 349 R HN 0.472 nan 8.270 nan 0.000 0.437 350 N N -0.253 118.333 118.700 -0.191 0.000 2.166 350 N HA -0.143 4.574 4.740 -0.038 0.000 0.186 350 N C 0.778 176.111 175.510 -0.296 0.000 1.019 350 N CA 1.396 54.331 53.050 -0.192 0.000 0.856 350 N CB -0.090 38.302 38.487 -0.157 0.000 0.993 350 N HN 0.319 nan 8.380 nan 0.000 0.426 351 N N -0.902 117.518 118.700 -0.466 0.000 2.336 351 N HA 0.012 4.729 4.740 -0.038 0.000 0.189 351 N C 0.296 175.483 175.510 -0.538 0.000 1.113 351 N CA 0.489 53.203 53.050 -0.559 0.000 0.858 351 N CB 0.637 38.514 38.487 -1.015 0.000 0.970 351 N HN 0.220 nan 8.380 nan 0.000 0.471 352 T N -4.133 110.055 114.554 -0.610 0.000 3.145 352 T HA 0.384 4.711 4.350 -0.038 0.000 0.281 352 T C 1.399 175.684 174.700 -0.691 0.000 1.003 352 T CA -0.341 61.380 62.100 -0.632 0.000 0.901 352 T CB 0.437 68.795 68.868 -0.850 0.000 1.112 352 T HN 0.040 nan 8.240 nan 0.000 0.535 353 A N 2.651 125.110 122.820 -0.601 0.000 2.248 353 A HA 0.015 4.312 4.320 -0.038 0.000 0.210 353 A C 1.824 179.200 177.584 -0.346 0.000 1.174 353 A CA 1.127 52.788 52.037 -0.627 0.000 0.750 353 A CB -0.517 18.402 19.000 -0.135 0.000 0.780 353 A HN 0.674 nan 8.150 nan 0.000 0.478 354 D N -1.443 118.785 120.400 -0.287 0.000 2.340 354 D HA 0.047 4.664 4.640 -0.038 0.000 0.217 354 D C -0.045 176.189 176.300 -0.111 0.000 1.081 354 D CA -0.079 53.855 54.000 -0.109 0.000 0.842 354 D CB -0.179 40.573 40.800 -0.080 0.000 0.934 354 D HN 0.170 nan 8.370 nan 0.000 0.511 355 N N 0.217 118.749 118.700 -0.280 0.000 2.629 355 N HA 0.067 4.784 4.740 -0.038 0.000 0.277 355 N C -1.491 173.854 175.510 -0.276 0.000 1.188 355 N CA -0.418 52.536 53.050 -0.161 0.000 0.835 355 N CB 0.313 38.727 38.487 -0.122 0.000 1.420 355 N HN 0.017 nan 8.380 nan 0.000 0.542 356 W N 2.389 123.669 121.300 -0.033 0.000 3.364 356 W HA 0.525 5.159 4.660 -0.044 0.000 0.397 356 W C 0.872 177.365 176.519 -0.043 0.000 1.107 356 W CA -0.315 57.005 57.345 -0.041 0.000 1.892 356 W CB 0.256 29.686 29.460 -0.050 0.000 1.027 356 W HN 0.448 nan 8.180 nan 0.000 0.761 357 A N 0.015 122.893 122.820 0.097 0.000 2.311 357 A HA 0.729 5.026 4.320 -0.038 0.000 0.334 357 A C -0.731 176.884 177.584 0.052 0.000 1.139 357 A CA -0.586 51.492 52.037 0.069 0.000 0.830 357 A CB 1.067 20.111 19.000 0.073 0.000 1.234 357 A HN -0.102 nan 8.150 nan 0.000 0.483 358 V N 2.165 122.100 119.914 0.034 0.000 2.350 358 V HA 0.496 4.593 4.120 -0.038 0.000 0.276 358 V C 0.444 176.643 176.094 0.175 0.000 1.028 358 V CA 0.056 62.405 62.300 0.082 0.000 0.860 358 V CB 0.891 32.667 31.823 -0.078 0.000 0.990 358 V HN 1.075 nan 8.190 nan 0.000 0.453 359 T N 1.422 116.121 114.554 0.242 0.000 2.918 359 T HA 0.443 4.770 4.350 -0.038 0.000 0.286 359 T C 0.199 175.082 174.700 0.305 0.000 1.026 359 T CA -0.792 61.446 62.100 0.231 0.000 1.031 359 T CB 1.212 70.188 68.868 0.180 0.000 1.046 359 T HN 0.577 nan 8.240 nan 0.000 0.479 360 N N 1.191 120.063 118.700 0.287 0.000 2.686 360 N HA -0.140 4.577 4.740 -0.038 0.000 0.261 360 N C -0.512 175.243 175.510 0.408 0.000 1.001 360 N CA 0.451 53.693 53.050 0.320 0.000 0.764 360 N CB -0.491 38.180 38.487 0.306 0.000 0.898 360 N HN 0.785 nan 8.380 nan 0.000 0.544 361 W N 0.727 122.179 121.300 0.253 0.000 2.216 361 W HA 0.291 4.987 4.660 0.060 0.000 0.326 361 W C -0.190 176.522 176.519 0.320 0.000 1.319 361 W CA -0.267 57.250 57.345 0.288 0.000 1.213 361 W CB 0.404 29.978 29.460 0.190 0.000 1.171 361 W HN 0.381 nan 8.180 nan 0.000 0.557 362 W N 7.905 129.037 121.300 -0.279 0.000 3.032 362 W HA 0.373 5.032 4.660 -0.002 0.000 0.335 362 W C -1.616 174.712 176.519 -0.319 0.000 1.154 362 W CA -0.581 56.689 57.345 -0.125 0.000 1.204 362 W CB 1.111 30.540 29.460 -0.052 0.000 1.416 362 W HN 0.453 nan 8.180 nan 0.000 0.521 363 D N 1.742 121.451 120.400 -1.152 0.000 2.622 363 D HA 0.214 4.831 4.640 -0.038 0.000 0.255 363 D C -0.382 175.034 176.300 -1.473 0.000 1.246 363 D CA -0.698 52.626 54.000 -1.126 0.000 0.795 363 D CB 1.050 41.677 40.800 -0.289 0.000 1.369 363 D HN 0.287 nan 8.370 nan 0.000 0.425 364 N N 0.252 118.354 118.700 -0.996 0.000 2.295 364 N HA 0.036 4.753 4.740 -0.038 0.000 0.221 364 N C 0.437 175.775 175.510 -0.286 0.000 1.129 364 N CA 0.529 53.246 53.050 -0.553 0.000 0.836 364 N CB -0.358 37.979 38.487 -0.250 0.000 1.040 364 N HN 0.949 nan 8.380 nan 0.000 0.494 365 T N -4.348 110.045 114.554 -0.269 0.000 6.412 365 T HA -0.280 4.047 4.350 -0.038 0.000 0.279 365 T C 0.275 174.891 174.700 -0.140 0.000 2.177 365 T CA 1.565 63.584 62.100 -0.134 0.000 3.599 365 T CB -2.365 66.456 68.868 -0.078 0.000 1.259 365 T HN 0.622 nan 8.240 nan 0.000 1.146 366 N N 0.333 118.913 118.700 -0.199 0.000 2.517 366 N HA 0.215 4.932 4.740 -0.038 0.000 0.121 366 N C -0.543 174.786 175.510 -0.300 0.000 1.776 366 N CA -0.108 52.796 53.050 -0.243 0.000 1.255 366 N CB 0.344 38.722 38.487 -0.182 0.000 0.954 366 N HN 0.163 nan 8.380 nan 0.000 0.414 367 N N 1.200 119.742 118.700 -0.263 0.000 2.320 367 N HA 0.197 4.914 4.740 -0.038 0.000 0.237 367 N C -1.149 174.223 175.510 -0.229 0.000 1.129 367 N CA 0.284 53.153 53.050 -0.301 0.000 0.854 367 N CB 1.000 39.296 38.487 -0.318 0.000 1.083 367 N HN 0.384 nan 8.380 nan 0.000 0.504 368 Q N 0.961 120.655 119.800 -0.177 0.000 2.310 368 Q HA 0.549 4.866 4.340 -0.038 0.000 0.270 368 Q C -0.567 175.374 176.000 -0.099 0.000 1.025 368 Q CA -0.515 55.254 55.803 -0.056 0.000 0.772 368 Q CB 2.387 31.184 28.738 0.097 0.000 1.253 368 Q HN 0.316 nan 8.270 nan 0.000 0.450 369 I N -1.745 118.800 120.570 -0.043 0.000 2.969 369 I HA 0.890 5.037 4.170 -0.038 0.000 0.307 369 I C -0.931 175.154 176.117 -0.052 0.000 1.149 369 I CA -0.821 60.383 61.300 -0.161 0.000 1.008 369 I CB 2.618 40.431 38.000 -0.310 0.000 1.232 369 I HN 0.416 nan 8.210 nan 0.000 0.435 370 S N 3.176 118.786 115.700 -0.151 0.000 2.533 370 S HA 0.872 5.319 4.470 -0.038 0.000 0.271 370 S C -1.356 173.142 174.600 -0.171 0.000 1.143 370 S CA -0.519 57.609 58.200 -0.120 0.000 0.891 370 S CB 1.441 64.689 63.200 0.081 0.000 1.105 370 S HN 0.952 nan 8.310 nan 0.000 0.468 371 F N 0.552 120.276 119.950 -0.377 0.000 2.719 371 F HA 0.855 5.366 4.527 -0.027 0.000 0.309 371 F C -0.263 175.138 175.800 -0.666 0.000 1.138 371 F CA -0.506 57.301 58.000 -0.321 0.000 0.943 371 F CB 0.580 39.603 39.000 0.039 0.000 1.304 371 F HN 0.749 nan 8.300 nan 0.000 0.445 372 G N 0.577 109.267 108.800 -0.184 0.000 2.735 372 G HA2 0.648 4.585 3.960 -0.038 0.000 0.301 372 G HA3 0.648 4.585 3.960 -0.038 0.000 0.301 372 G C -1.089 173.938 174.900 0.211 0.000 1.279 372 G CA -1.238 43.791 45.100 -0.117 0.000 1.019 372 G HN 0.616 nan 8.290 nan 0.000 0.497 373 R N 0.309 120.891 120.500 0.136 0.000 2.886 373 R HA 0.387 4.703 4.340 -0.038 0.000 0.306 373 R C 0.888 177.198 176.300 0.016 0.000 1.300 373 R CA 0.026 56.162 56.100 0.061 0.000 1.441 373 R CB 0.117 30.375 30.300 -0.071 0.000 1.328 373 R HN 1.254 nan 8.270 nan 0.000 0.629 374 G N 1.135 109.980 108.800 0.074 0.000 2.564 374 G HA2 -0.397 3.540 3.960 -0.038 0.000 0.273 374 G HA3 -0.397 3.540 3.960 -0.038 0.000 0.273 374 G C 0.627 175.558 174.900 0.052 0.000 1.242 374 G CA 0.341 45.476 45.100 0.059 0.000 0.951 374 G HN 0.409 nan 8.290 nan 0.000 0.564 375 S N -0.684 115.031 115.700 0.026 0.000 2.660 375 S HA 0.294 4.741 4.470 -0.038 0.000 0.223 375 S C 1.962 176.562 174.600 -0.000 0.000 0.963 375 S CA 1.402 59.615 58.200 0.021 0.000 0.932 375 S CB 0.336 63.550 63.200 0.022 0.000 0.775 375 S HN 0.919 nan 8.310 nan 0.000 0.531 376 S N 0.759 116.436 115.700 -0.038 0.000 2.458 376 S HA 0.497 4.944 4.470 -0.038 0.000 0.223 376 S C 0.979 175.513 174.600 -0.111 0.000 1.019 376 S CA 0.401 58.546 58.200 -0.091 0.000 0.937 376 S CB 0.238 63.329 63.200 -0.181 0.000 0.788 376 S HN 0.876 nan 8.310 nan 0.000 0.511 377 G N -0.891 107.864 108.800 -0.075 0.000 2.451 377 G HA2 0.558 4.495 3.960 -0.038 0.000 0.292 377 G HA3 0.558 4.495 3.960 -0.038 0.000 0.292 377 G C -2.076 172.936 174.900 0.186 0.000 1.427 377 G CA -0.722 44.381 45.100 0.005 0.000 0.792 377 G HN 0.207 nan 8.290 nan 0.000 0.498 378 H N -1.159 118.015 119.070 0.172 0.000 3.046 378 H HA 0.723 5.256 4.556 -0.038 0.000 0.361 378 H C -0.210 175.042 175.328 -0.127 0.000 1.235 378 H CA -0.533 55.519 56.048 0.007 0.000 1.146 378 H CB 2.053 31.758 29.762 -0.095 0.000 1.859 378 H HN 0.952 nan 8.280 nan 0.000 0.548 379 M N 2.106 121.424 119.600 -0.470 0.000 2.755 379 M HA 0.939 5.396 4.480 -0.038 0.000 0.273 379 M C -1.823 174.243 176.300 -0.391 0.000 1.278 379 M CA -0.641 54.357 55.300 -0.504 0.000 0.819 379 M CB 1.898 33.974 32.600 -0.872 0.000 1.694 379 M HN 0.600 nan 8.290 nan 0.000 0.460 380 A N 1.057 123.716 122.820 -0.269 0.000 2.555 380 A HA 0.840 5.137 4.320 -0.038 0.000 0.297 380 A C -1.763 175.772 177.584 -0.081 0.000 1.060 380 A CA -0.575 51.373 52.037 -0.149 0.000 0.710 380 A CB 1.178 20.130 19.000 -0.080 0.000 1.282 380 A HN 0.933 nan 8.150 nan 0.000 0.399 381 I N 1.825 122.373 120.570 -0.037 0.000 2.509 381 I HA 0.383 4.530 4.170 -0.038 0.000 0.293 381 I C -0.623 175.480 176.117 -0.023 0.000 1.020 381 I CA -0.759 60.539 61.300 -0.003 0.000 1.088 381 I CB 2.378 40.402 38.000 0.040 0.000 1.267 381 I HN 0.658 nan 8.210 nan 0.000 0.430 382 N N 5.654 124.341 118.700 -0.022 0.000 2.518 382 N HA 0.247 4.964 4.740 -0.038 0.000 0.254 382 N C -0.475 174.964 175.510 -0.118 0.000 0.979 382 N CA -0.375 52.657 53.050 -0.030 0.000 0.930 382 N CB 1.186 39.691 38.487 0.031 0.000 1.152 382 N HN 0.530 nan 8.380 nan 0.000 0.505 383 K N 1.869 122.131 120.400 -0.230 0.000 2.537 383 K HA 0.206 4.503 4.320 -0.038 0.000 0.206 383 K C -0.375 176.089 176.600 -0.227 0.000 1.041 383 K CA -0.254 55.743 56.287 -0.484 0.000 1.090 383 K CB 0.350 32.454 32.500 -0.660 0.000 0.833 383 K HN 0.516 nan 8.250 nan 0.000 0.493 384 E N 0.363 120.545 120.200 -0.030 0.000 2.302 384 E HA 0.079 4.406 4.350 -0.038 0.000 0.255 384 E C -0.042 176.677 176.600 0.197 0.000 1.099 384 E CA -0.272 56.167 56.400 0.065 0.000 0.929 384 E CB 0.752 30.471 29.700 0.032 0.000 1.203 384 E HN 0.123 nan 8.360 nan 0.000 0.459 385 D N 0.004 120.495 120.400 0.152 0.000 2.339 385 D HA 0.033 4.650 4.640 -0.038 0.000 0.217 385 D C 0.197 176.550 176.300 0.089 0.000 1.050 385 D CA 0.334 54.415 54.000 0.135 0.000 0.856 385 D CB 0.406 41.256 40.800 0.083 0.000 0.922 385 D HN 0.225 nan 8.370 nan 0.000 0.518 386 S N -0.853 114.896 115.700 0.082 0.000 2.599 386 S HA 0.409 4.856 4.470 -0.038 0.000 0.287 386 S C -0.055 174.583 174.600 0.063 0.000 1.105 386 S CA -0.730 57.506 58.200 0.060 0.000 0.899 386 S CB 1.976 65.203 63.200 0.045 0.000 1.100 386 S HN -0.131 nan 8.310 nan 0.000 0.482 387 T N 2.651 117.234 114.554 0.049 0.000 2.933 387 T HA 0.163 4.490 4.350 -0.038 0.000 0.306 387 T C -0.069 174.655 174.700 0.040 0.000 1.045 387 T CA -0.075 62.051 62.100 0.042 0.000 1.143 387 T CB -0.228 68.656 68.868 0.026 0.000 1.003 387 T HN 0.632 nan 8.240 nan 0.000 0.540 388 L N 4.802 126.047 121.223 0.036 0.000 2.261 388 L HA 0.405 4.722 4.340 -0.038 0.000 0.289 388 L C 1.063 177.921 176.870 -0.020 0.000 1.059 388 L CA 0.238 55.095 54.840 0.029 0.000 0.816 388 L CB 0.428 42.509 42.059 0.036 0.000 1.191 388 L HN 0.851 nan 8.230 nan 0.000 0.431 389 T N 1.555 116.090 114.554 -0.032 0.000 3.145 389 T HA 0.571 4.898 4.350 -0.038 0.000 0.281 389 T C 0.623 175.257 174.700 -0.110 0.000 1.003 389 T CA 0.149 62.213 62.100 -0.060 0.000 0.901 389 T CB 0.020 68.870 68.868 -0.030 0.000 1.112 389 T HN 0.679 nan 8.240 nan 0.000 0.535 390 A N 1.461 124.172 122.820 -0.182 0.000 2.406 390 A HA 0.538 4.835 4.320 -0.038 0.000 0.243 390 A C 0.453 177.831 177.584 -0.344 0.000 1.082 390 A CA -0.136 51.723 52.037 -0.297 0.000 0.786 390 A CB -0.031 18.625 19.000 -0.573 0.000 1.029 390 A HN 0.367 nan 8.150 nan 0.000 0.495 391 T N 1.450 115.821 114.554 -0.306 0.000 2.749 391 T HA 0.494 4.821 4.350 -0.038 0.000 0.287 391 T C 0.015 174.504 174.700 -0.351 0.000 0.970 391 T CA -0.112 61.831 62.100 -0.261 0.000 0.980 391 T CB 0.401 69.175 68.868 -0.157 0.000 0.924 391 T HN 1.075 nan 8.240 nan 0.000 0.456 392 V N 2.157 121.856 119.914 -0.357 0.000 2.769 392 V HA 0.767 4.864 4.120 -0.038 0.000 0.312 392 V C -0.522 175.432 176.094 -0.232 0.000 1.058 392 V CA -1.233 60.861 62.300 -0.344 0.000 0.952 392 V CB 1.903 33.507 31.823 -0.365 0.000 1.019 392 V HN 0.639 nan 8.190 nan 0.000 0.445 393 Q N 2.322 122.040 119.800 -0.137 0.000 2.243 393 Q HA 0.684 5.001 4.340 -0.038 0.000 0.252 393 Q C -0.112 175.801 176.000 -0.145 0.000 0.909 393 Q CA 0.320 56.060 55.803 -0.105 0.000 0.922 393 Q CB 1.500 30.231 28.738 -0.012 0.000 1.215 393 Q HN 1.277 nan 8.270 nan 0.000 0.427 394 T N -0.525 113.906 114.554 -0.205 0.000 2.888 394 T HA 0.473 4.800 4.350 -0.038 0.000 0.288 394 T C -0.439 174.234 174.700 -0.045 0.000 1.063 394 T CA -0.782 61.193 62.100 -0.208 0.000 1.010 394 T CB 1.104 69.703 68.868 -0.447 0.000 1.214 394 T HN 0.503 nan 8.240 nan 0.000 0.533 395 D N 0.881 121.294 120.400 0.022 0.000 2.559 395 D HA 0.283 4.900 4.640 -0.038 0.000 0.234 395 D C -0.011 176.298 176.300 0.015 0.000 1.226 395 D CA -0.012 54.006 54.000 0.029 0.000 0.830 395 D CB 0.198 41.034 40.800 0.059 0.000 1.028 395 D HN 0.519 nan 8.370 nan 0.000 0.492 396 M N 0.611 120.200 119.600 -0.019 0.000 2.367 396 M HA 0.475 4.932 4.480 -0.038 0.000 0.339 396 M C 0.426 176.751 176.300 0.040 0.000 1.177 396 M CA -0.767 54.529 55.300 -0.006 0.000 1.068 396 M CB 1.889 34.427 32.600 -0.103 0.000 1.602 396 M HN -0.133 nan 8.290 nan 0.000 0.457 397 A N 2.086 124.968 122.820 0.103 0.000 2.498 397 A HA 0.300 4.597 4.320 -0.038 0.000 0.239 397 A C 0.481 178.160 177.584 0.158 0.000 1.068 397 A CA -0.350 51.751 52.037 0.107 0.000 0.766 397 A CB -0.148 18.912 19.000 0.099 0.000 1.003 397 A HN 0.899 nan 8.150 nan 0.000 0.497 398 S N 1.562 117.315 115.700 0.090 0.000 2.576 398 S HA 0.626 5.073 4.470 -0.038 0.000 0.272 398 S C 0.626 175.278 174.600 0.087 0.000 1.352 398 S CA 0.123 58.377 58.200 0.090 0.000 1.021 398 S CB 0.828 64.049 63.200 0.035 0.000 0.887 398 S HN 2.513 nan 8.310 nan 0.000 0.542 399 G N 0.871 109.725 108.800 0.090 0.000 2.320 399 G HA2 0.265 4.202 3.960 -0.038 0.000 0.274 399 G HA3 0.265 4.202 3.960 -0.038 0.000 0.274 399 G C -2.120 172.782 174.900 0.003 0.000 1.324 399 G CA -1.009 44.075 45.100 -0.027 0.000 0.957 399 G HN 0.789 nan 8.290 nan 0.000 0.481 400 Q N -0.409 119.292 119.800 -0.166 0.000 2.340 400 Q HA 0.673 4.990 4.340 -0.038 0.000 0.268 400 Q C -1.564 174.302 176.000 -0.225 0.000 1.031 400 Q CA -0.527 55.236 55.803 -0.068 0.000 0.804 400 Q CB 2.417 31.121 28.738 -0.057 0.000 1.286 400 Q HN 0.535 nan 8.270 nan 0.000 0.448 401 Y N -0.521 119.743 120.300 -0.059 0.000 2.570 401 Y HA 0.473 5.002 4.550 -0.035 0.000 0.345 401 Y C -0.280 175.572 175.900 -0.080 0.000 1.014 401 Y CA -1.137 56.917 58.100 -0.078 0.000 1.063 401 Y CB 1.472 39.883 38.460 -0.082 0.000 1.272 401 Y HN 0.534 nan 8.280 nan 0.000 0.477 402 c N 1.894 120.529 118.600 0.058 0.000 2.452 402 c HA 0.186 4.733 4.570 -0.038 0.000 0.379 402 c C 0.499 174.584 174.090 -0.009 0.000 1.275 402 c CA -0.954 55.376 56.329 0.001 0.000 2.056 402 c CB -0.238 42.253 42.510 -0.032 0.000 2.506 402 c HN 0.698 nan 8.230 nan 0.000 0.560 403 N N 2.036 120.723 118.700 -0.022 0.000 2.402 403 N HA 0.044 4.761 4.740 -0.038 0.000 0.259 403 N C 0.932 176.407 175.510 -0.059 0.000 1.167 403 N CA -0.253 52.770 53.050 -0.045 0.000 0.949 403 N CB 0.874 39.327 38.487 -0.058 0.000 1.212 403 N HN 0.637 nan 8.380 nan 0.000 0.493 404 V N 2.054 121.946 119.914 -0.038 0.000 3.241 404 V HA -0.066 4.031 4.120 -0.038 0.000 0.269 404 V C 1.504 177.566 176.094 -0.054 0.000 1.151 404 V CA 0.841 63.133 62.300 -0.013 0.000 1.158 404 V CB -0.592 31.275 31.823 0.074 0.000 0.764 404 V HN 0.381 nan 8.190 nan 0.000 0.508 405 L N 0.144 121.278 121.223 -0.148 0.000 2.341 405 L HA 0.211 4.528 4.340 -0.038 0.000 0.214 405 L C 2.277 178.871 176.870 -0.459 0.000 1.115 405 L CA 1.399 56.042 54.840 -0.329 0.000 0.820 405 L CB -0.626 41.168 42.059 -0.442 0.000 0.944 405 L HN 0.390 nan 8.230 nan 0.000 0.452 406 K N -1.615 118.621 120.400 -0.274 0.000 2.402 406 K HA 0.505 4.802 4.320 -0.038 0.000 0.204 406 K C 0.573 177.121 176.600 -0.087 0.000 1.056 406 K CA 0.316 56.484 56.287 -0.198 0.000 1.069 406 K CB 1.357 33.766 32.500 -0.151 0.000 0.888 406 K HN 0.232 nan 8.250 nan 0.000 0.546 407 G N 1.315 110.078 108.800 -0.061 0.000 2.341 407 G HA2 0.223 4.160 3.960 -0.038 0.000 0.299 407 G HA3 0.223 4.160 3.960 -0.038 0.000 0.299 407 G C -1.949 172.947 174.900 -0.007 0.000 1.274 407 G CA -0.780 44.307 45.100 -0.022 0.000 0.853 407 G HN 0.106 nan 8.290 nan 0.000 0.493 408 E N -1.375 118.825 120.200 0.001 0.000 2.449 408 E HA 0.639 4.966 4.350 -0.038 0.000 0.278 408 E C -1.564 175.033 176.600 -0.004 0.000 0.992 408 E CA -1.038 55.366 56.400 0.006 0.000 0.807 408 E CB 2.398 32.114 29.700 0.026 0.000 1.350 408 E HN 0.589 nan 8.360 nan 0.000 0.462 409 L N 2.025 123.243 121.223 -0.008 0.000 2.380 409 L HA 0.264 4.581 4.340 -0.038 0.000 0.273 409 L C -0.013 176.853 176.870 -0.006 0.000 1.138 409 L CA 0.175 55.005 54.840 -0.017 0.000 0.832 409 L CB 1.205 43.247 42.059 -0.027 0.000 1.124 409 L HN 0.741 nan 8.230 nan 0.000 0.454 410 S N 3.591 119.285 115.700 -0.010 0.000 2.589 410 S HA 0.354 4.801 4.470 -0.038 0.000 0.265 410 S C 1.372 175.969 174.600 -0.005 0.000 1.342 410 S CA -0.181 58.016 58.200 -0.005 0.000 1.005 410 S CB 0.820 64.015 63.200 -0.008 0.000 0.909 410 S HN 0.928 nan 8.310 nan 0.000 0.555 411 A N 1.371 124.190 122.820 -0.001 0.000 1.917 411 A HA -0.174 4.123 4.320 -0.038 0.000 0.219 411 A C 1.783 179.363 177.584 -0.007 0.000 1.182 411 A CA 1.825 53.861 52.037 -0.001 0.000 0.633 411 A CB -1.064 17.936 19.000 0.001 0.000 0.819 411 A HN 0.986 nan 8.150 nan 0.000 0.448 412 D N -1.667 118.727 120.400 -0.010 0.000 2.340 412 D HA 0.306 4.923 4.640 -0.038 0.000 0.220 412 D C 0.801 177.088 176.300 -0.022 0.000 1.039 412 D CA 0.845 54.837 54.000 -0.014 0.000 0.866 412 D CB -0.419 40.373 40.800 -0.013 0.000 0.913 412 D HN 1.077 nan 8.370 nan 0.000 0.523 413 A N 0.226 123.031 122.820 -0.024 0.000 2.847 413 A HA -0.294 4.003 4.320 -0.038 0.000 0.263 413 A C 1.198 178.755 177.584 -0.044 0.000 1.391 413 A CA 1.463 53.478 52.037 -0.037 0.000 0.866 413 A CB -2.603 16.372 19.000 -0.043 0.000 1.057 413 A HN 0.409 nan 8.150 nan 0.000 0.673 414 K N -0.311 120.068 120.400 -0.035 0.000 2.358 414 K HA 0.259 4.556 4.320 -0.038 0.000 0.200 414 K C 0.485 177.065 176.600 -0.034 0.000 1.030 414 K CA 0.802 57.067 56.287 -0.036 0.000 1.097 414 K CB 0.390 32.873 32.500 -0.028 0.000 0.862 414 K HN 1.068 nan 8.250 nan 0.000 0.534 415 S N -1.313 114.368 115.700 -0.031 0.000 2.588 415 S HA 0.501 4.948 4.470 -0.038 0.000 0.269 415 S C -0.845 173.740 174.600 -0.025 0.000 1.157 415 S CA -1.126 57.058 58.200 -0.027 0.000 0.824 415 S CB 1.415 64.604 63.200 -0.018 0.000 1.126 415 S HN 0.041 nan 8.310 nan 0.000 0.464 416 c N 1.335 119.922 118.600 -0.022 0.000 2.719 416 c HA 0.831 5.378 4.570 -0.038 0.000 0.327 416 c C 1.943 176.026 174.090 -0.012 0.000 1.238 416 c CA 0.038 56.355 56.329 -0.019 0.000 1.727 416 c CB 1.698 44.196 42.510 -0.021 0.000 2.256 416 c HN 1.121 nan 8.230 nan 0.000 0.489 417 S N 0.056 115.751 115.700 -0.008 0.000 2.503 417 S HA 0.282 4.729 4.470 -0.038 0.000 0.215 417 S C 0.661 175.256 174.600 -0.009 0.000 1.003 417 S CA 0.436 58.633 58.200 -0.004 0.000 0.910 417 S CB 0.034 63.237 63.200 0.004 0.000 0.790 417 S HN 1.055 nan 8.310 nan 0.000 0.514 418 G N 1.444 110.234 108.800 -0.016 0.000 3.107 418 G HA2 0.555 4.492 3.960 -0.038 0.000 0.232 418 G HA3 0.555 4.492 3.960 -0.038 0.000 0.232 418 G C -0.914 173.974 174.900 -0.020 0.000 1.339 418 G CA -0.947 44.140 45.100 -0.021 0.000 1.033 418 G HN 0.511 nan 8.290 nan 0.000 0.567 419 E N -0.921 119.266 120.200 -0.022 0.000 2.404 419 E HA 0.363 4.690 4.350 -0.038 0.000 0.261 419 E C -0.715 175.877 176.600 -0.013 0.000 1.074 419 E CA -0.553 55.837 56.400 -0.016 0.000 0.917 419 E CB 1.363 31.054 29.700 -0.015 0.000 0.965 419 E HN 0.080 nan 8.360 nan 0.000 0.433 420 V N 3.323 123.233 119.914 -0.008 0.000 2.539 420 V HA 0.248 4.345 4.120 -0.038 0.000 0.292 420 V C -0.008 176.091 176.094 0.009 0.000 1.045 420 V CA -0.802 61.500 62.300 0.003 0.000 0.945 420 V CB 1.259 33.081 31.823 -0.003 0.000 0.993 420 V HN 0.614 nan 8.190 nan 0.000 0.464 421 I N 3.056 123.647 120.570 0.035 0.000 2.433 421 I HA 0.407 4.554 4.170 -0.038 0.000 0.292 421 I C 0.201 176.362 176.117 0.074 0.000 1.001 421 I CA -0.173 61.143 61.300 0.026 0.000 1.119 421 I CB 1.754 39.754 38.000 0.000 0.000 1.289 421 I HN 0.520 nan 8.210 nan 0.000 0.438 422 T N 5.508 120.082 114.554 0.034 0.000 2.771 422 T HA 0.486 4.813 4.350 -0.038 0.000 0.281 422 T C -0.023 174.693 174.700 0.026 0.000 0.982 422 T CA -0.385 61.746 62.100 0.052 0.000 0.978 422 T CB 1.791 70.668 68.868 0.015 0.000 0.930 422 T HN 0.229 nan 8.240 nan 0.000 0.447 423 V N 5.199 125.161 119.914 0.080 0.000 2.350 423 V HA 0.267 4.363 4.120 -0.038 0.000 0.276 423 V C 0.496 176.602 176.094 0.020 0.000 1.028 423 V CA -0.964 61.346 62.300 0.016 0.000 0.860 423 V CB 0.791 32.637 31.823 0.037 0.000 0.990 423 V HN 0.848 nan 8.190 nan 0.000 0.453 424 N N 2.317 121.005 118.700 -0.020 0.000 2.371 424 N HA 0.048 4.765 4.740 -0.038 0.000 0.243 424 N C 1.472 176.975 175.510 -0.010 0.000 1.287 424 N CA 0.366 53.405 53.050 -0.017 0.000 0.911 424 N CB 0.438 38.905 38.487 -0.033 0.000 1.142 424 N HN 0.785 nan 8.380 nan 0.000 0.451 425 S N -0.229 115.466 115.700 -0.008 0.000 2.465 425 S HA -0.192 4.255 4.470 -0.038 0.000 0.241 425 S C 0.850 175.446 174.600 -0.007 0.000 1.000 425 S CA 1.388 59.586 58.200 -0.005 0.000 0.964 425 S CB -0.341 62.856 63.200 -0.006 0.000 0.763 425 S HN 0.771 nan 8.310 nan 0.000 0.512 426 D N -0.341 120.049 120.400 -0.016 0.000 2.368 426 D HA 0.303 4.920 4.640 -0.038 0.000 0.218 426 D C 1.343 177.628 176.300 -0.026 0.000 1.112 426 D CA 0.387 54.377 54.000 -0.017 0.000 0.834 426 D CB -0.473 40.315 40.800 -0.019 0.000 0.953 426 D HN 0.530 nan 8.370 nan 0.000 0.505 427 G N 0.385 109.166 108.800 -0.032 0.000 2.179 427 G HA2 -0.284 3.653 3.960 -0.038 0.000 0.260 427 G HA3 -0.284 3.653 3.960 -0.038 0.000 0.260 427 G C 0.528 175.366 174.900 -0.103 0.000 0.977 427 G CA 0.620 45.687 45.100 -0.054 0.000 0.641 427 G HN 0.797 nan 8.290 nan 0.000 0.533 428 T N -0.922 113.574 114.554 -0.096 0.000 2.899 428 T HA 0.732 5.059 4.350 -0.038 0.000 0.284 428 T C 0.198 174.810 174.700 -0.147 0.000 1.004 428 T CA -0.561 61.459 62.100 -0.134 0.000 1.043 428 T CB 2.162 70.966 68.868 -0.106 0.000 1.013 428 T HN 0.575 nan 8.240 nan 0.000 0.518 429 I N 1.980 122.437 120.570 -0.189 0.000 2.498 429 I HA 0.306 4.453 4.170 -0.038 0.000 0.290 429 I C -0.345 175.674 176.117 -0.163 0.000 1.032 429 I CA -1.108 60.090 61.300 -0.170 0.000 1.073 429 I CB 1.918 39.793 38.000 -0.209 0.000 1.251 429 I HN 0.630 nan 8.210 nan 0.000 0.426 430 N N 7.725 126.352 118.700 -0.122 0.000 2.521 430 N HA 0.348 5.065 4.740 -0.038 0.000 0.236 430 N C -0.385 175.058 175.510 -0.112 0.000 1.067 430 N CA -0.301 52.679 53.050 -0.116 0.000 0.939 430 N CB 1.046 39.484 38.487 -0.081 0.000 1.201 430 N HN 0.428 nan 8.380 nan 0.000 0.511 431 L N 1.662 122.798 121.223 -0.144 0.000 2.483 431 L HA 0.063 4.380 4.340 -0.038 0.000 0.275 431 L C 0.967 177.789 176.870 -0.081 0.000 1.220 431 L CA 0.241 55.008 54.840 -0.122 0.000 0.833 431 L CB 0.149 42.110 42.059 -0.162 0.000 1.102 431 L HN 0.432 nan 8.230 nan 0.000 0.490 432 N N 2.502 121.169 118.700 -0.055 0.000 2.732 432 N HA 0.345 5.062 4.740 -0.038 0.000 0.235 432 N C -1.363 174.140 175.510 -0.012 0.000 1.466 432 N CA -0.181 52.852 53.050 -0.030 0.000 0.751 432 N CB 0.334 38.805 38.487 -0.026 0.000 1.317 432 N HN 0.430 nan 8.380 nan 0.000 0.525 433 I N 0.706 121.274 120.570 -0.004 0.000 2.362 433 I HA 0.499 4.646 4.170 -0.038 0.000 0.289 433 I C 1.368 177.511 176.117 0.043 0.000 0.994 433 I CA -1.053 60.259 61.300 0.021 0.000 1.158 433 I CB 1.820 39.831 38.000 0.017 0.000 1.315 433 I HN 0.248 nan 8.210 nan 0.000 0.451 434 G N 3.983 112.818 108.800 0.059 0.000 2.684 434 G HA2 0.430 4.367 3.960 -0.038 0.000 0.255 434 G HA3 0.430 4.367 3.960 -0.038 0.000 0.255 434 G C 0.144 175.112 174.900 0.112 0.000 1.219 434 G CA -0.411 44.733 45.100 0.074 0.000 0.901 434 G HN 0.802 nan 8.290 nan 0.000 0.548 435 A N -0.826 122.076 122.820 0.137 0.000 2.498 435 A HA 0.398 4.695 4.320 -0.038 0.000 0.239 435 A C -0.027 177.776 177.584 0.366 0.000 1.068 435 A CA 0.218 52.399 52.037 0.240 0.000 0.766 435 A CB -0.566 18.570 19.000 0.226 0.000 1.003 435 A HN 1.194 nan 8.150 nan 0.000 0.497 436 W N 0.333 121.642 121.300 0.015 0.000 5.963 436 W HA -0.126 4.516 4.660 -0.030 0.000 0.400 436 W C -0.014 176.517 176.519 0.020 0.000 1.530 436 W CA 1.239 58.594 57.345 0.017 0.000 1.004 436 W CB -1.444 28.018 29.460 0.004 0.000 2.706 436 W HN 0.906 nan 8.180 nan 0.000 1.495 437 D N -1.087 119.414 120.400 0.168 0.000 2.610 437 D HA 0.881 5.498 4.640 -0.038 0.000 0.271 437 D C -0.421 175.971 176.300 0.152 0.000 1.174 437 D CA -0.011 54.095 54.000 0.177 0.000 0.949 437 D CB 1.936 42.839 40.800 0.172 0.000 1.430 437 D HN 0.035 nan 8.370 nan 0.000 0.467 438 A N -0.004 122.948 122.820 0.219 0.000 2.588 438 A HA 0.812 5.109 4.320 -0.038 0.000 0.290 438 A C -1.570 176.050 177.584 0.060 0.000 1.136 438 A CA -0.576 51.536 52.037 0.126 0.000 0.681 438 A CB 1.469 20.559 19.000 0.149 0.000 1.282 438 A HN 0.576 nan 8.150 nan 0.000 0.421 439 M N -0.870 118.711 119.600 -0.030 0.000 2.470 439 M HA 0.908 5.365 4.480 -0.038 0.000 0.285 439 M C -0.915 175.292 176.300 -0.155 0.000 1.213 439 M CA -0.331 54.922 55.300 -0.080 0.000 0.901 439 M CB 1.793 34.356 32.600 -0.061 0.000 1.718 439 M HN 2.141 nan 8.290 nan 0.000 0.469 440 A N 3.509 126.237 122.820 -0.154 0.000 2.459 440 A HA 0.898 5.195 4.320 -0.038 0.000 0.296 440 A C -1.231 176.350 177.584 -0.004 0.000 1.039 440 A CA -0.671 51.242 52.037 -0.206 0.000 0.698 440 A CB 1.123 19.874 19.000 -0.416 0.000 1.261 440 A HN 1.600 nan 8.150 nan 0.000 0.405 441 I N -0.094 120.537 120.570 0.100 0.000 2.730 441 I HA 0.921 5.068 4.170 -0.038 0.000 0.298 441 I C -0.702 175.517 176.117 0.170 0.000 1.089 441 I CA -0.925 60.407 61.300 0.052 0.000 1.041 441 I CB 2.377 40.288 38.000 -0.148 0.000 1.235 441 I HN 0.932 nan 8.210 nan 0.000 0.423 442 H N 1.991 121.118 119.070 0.095 0.000 2.946 442 H HA 0.474 5.006 4.556 -0.039 0.000 0.365 442 H C -0.048 175.344 175.328 0.106 0.000 1.197 442 H CA -0.996 55.046 56.048 -0.010 0.000 1.131 442 H CB 1.321 30.988 29.762 -0.159 0.000 1.849 442 H HN 0.668 nan 8.280 nan 0.000 0.555 443 K N 0.465 121.016 120.400 0.252 0.000 2.360 443 K HA -0.100 4.197 4.320 -0.038 0.000 0.201 443 K C -0.136 176.595 176.600 0.217 0.000 1.046 443 K CA 1.882 58.320 56.287 0.252 0.000 0.940 443 K CB -0.302 32.278 32.500 0.132 0.000 0.748 443 K HN 0.601 nan 8.250 nan 0.000 0.465 444 N N 0.206 119.125 118.700 0.364 0.000 2.251 444 N HA 0.155 4.872 4.740 -0.038 0.000 0.217 444 N C -0.391 175.183 175.510 0.107 0.000 1.124 444 N CA 0.017 53.207 53.050 0.234 0.000 0.843 444 N CB 1.156 39.777 38.487 0.223 0.000 1.024 444 N HN 0.301 nan 8.380 nan 0.000 0.501 445 A N 0.701 123.457 122.820 -0.107 0.000 2.806 445 A HA 0.164 4.461 4.320 -0.038 0.000 0.266 445 A C -0.138 177.377 177.584 -0.114 0.000 0.926 445 A CA -0.411 51.516 52.037 -0.185 0.000 1.068 445 A CB 0.106 18.836 19.000 -0.449 0.000 1.189 445 A HN 0.068 nan 8.150 nan 0.000 0.481 446 K N 0.983 121.282 120.400 -0.169 0.000 2.183 446 K HA 0.618 4.915 4.320 -0.038 0.000 0.274 446 K C -0.664 175.762 176.600 -0.289 0.000 1.009 446 K CA -0.545 55.475 56.287 -0.445 0.000 0.888 446 K CB 0.704 32.864 32.500 -0.567 0.000 1.078 446 K HN 0.452 nan 8.250 nan 0.000 0.459 447 L N 3.612 124.663 121.223 -0.287 0.000 2.426 447 L HA 0.074 4.391 4.340 -0.038 0.000 0.271 447 L C 0.626 177.401 176.870 -0.158 0.000 1.169 447 L CA -0.238 54.498 54.840 -0.172 0.000 0.836 447 L CB 0.526 42.505 42.059 -0.133 0.000 1.112 447 L HN 0.752 nan 8.230 nan 0.000 0.465 448 N N 0.000 118.636 118.700 -0.107 0.000 1.763 448 N HA 0.000 4.717 4.740 -0.038 0.000 0.220 448 N CA 0.000 52.999 53.050 -0.086 0.000 0.885 448 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 448 N HN 0.000 nan 8.380 nan 0.000 0.667