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 2glj_1_W DATA FIRST_RESID 5 DATA SEQUENCE LLKEYKNAWD KYDDKQLKEV FALGDRFKNF ISNCKTEREC VTELIKTAEK DATA SEQUENCE SGYRNIEDIL AKGETLKEGD KVYANNRGKG LIMFLIGKEP LYTGFKILGA DATA SEQUENCE HIDSPRLDLK QNPLYEDTDL AMLETHYYGG IKKYQWVTLP LAIHGVIVKK DATA SEQUENCE DGTIVNVCVG EDDNDPVFGV SDILVHLASE QLEKKASKVI EGEDLNILIG DATA SEQUENCE SIPLKDGEEK QKVKHNIMKI LNEKYDISEE DFVSAELEIV PAGKARDYGF DATA SEQUENCE DRSMVMGYGQ DDRICAYTSF EAMLEMKNAK KTCITILVDK EEVGSIGATG DATA SEQUENCE MQSKFFENTV ADIMSXXXXX DELKLRKALY NSEMLSSDVS AAFDPNYPNV DATA SEQUENCE MEKRNSAYLG KGIVFNKYTG SRGKSGCNDA NPEYIAELRR ILSKESVNWQ DATA SEQUENCE TAELGKVDQG GGGTIAYILA EYGMQVIDCG VALLNXHAPW EISSKADIYE DATA SEQUENCE TKNGYSAFLN N 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.850 176.870 -0.033 0.000 1.165 5 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 5 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 6 L N 1.504 122.699 121.223 -0.047 0.000 2.441 6 L HA 0.510 4.850 4.340 -0.000 0.000 0.270 6 L C -0.837 175.978 176.870 -0.092 0.000 0.973 6 L CA -0.168 54.640 54.840 -0.052 0.000 0.842 6 L CB 1.442 43.476 42.059 -0.041 0.000 1.239 6 L HN 0.184 nan 8.230 nan 0.000 0.406 7 K N 2.768 123.097 120.400 -0.119 0.000 2.412 7 K HA 0.300 4.620 4.320 -0.000 0.000 0.281 7 K C -0.437 176.002 176.600 -0.269 0.000 1.027 7 K CA 0.361 56.504 56.287 -0.239 0.000 0.989 7 K CB 0.606 32.922 32.500 -0.308 0.000 0.935 7 K HN 0.614 nan 8.250 nan 0.000 0.475 8 E N 4.203 124.199 120.200 -0.340 0.000 2.246 8 E HA 0.178 4.528 4.350 -0.000 0.000 0.266 8 E C -1.308 175.076 176.600 -0.360 0.000 0.880 8 E CA -0.823 55.432 56.400 -0.242 0.000 0.762 8 E CB 0.617 30.233 29.700 -0.139 0.000 1.180 8 E HN 0.591 nan 8.360 nan 0.000 0.416 9 Y N 3.025 123.203 120.300 -0.202 0.000 2.365 9 Y HA 0.253 4.803 4.550 -0.000 0.000 0.340 9 Y C 0.380 176.165 175.900 -0.191 0.000 1.016 9 Y CA -0.406 57.552 58.100 -0.238 0.000 1.196 9 Y CB 0.834 39.150 38.460 -0.241 0.000 1.167 9 Y HN 0.331 nan 8.280 nan 0.000 0.509 10 K N 1.816 122.166 120.400 -0.084 0.000 2.177 10 K HA 0.324 4.644 4.320 -0.000 0.000 0.238 10 K C -0.691 175.879 176.600 -0.049 0.000 1.015 10 K CA -0.892 55.353 56.287 -0.071 0.000 0.922 10 K CB 0.532 32.975 32.500 -0.095 0.000 1.127 10 K HN 0.525 nan 8.250 nan 0.000 0.469 11 N N 0.189 118.877 118.700 -0.019 0.000 2.499 11 N HA 0.216 4.956 4.740 -0.000 0.000 0.281 11 N C 0.353 175.820 175.510 -0.073 0.000 1.098 11 N CA 0.008 53.075 53.050 0.028 0.000 0.979 11 N CB 1.459 40.034 38.487 0.146 0.000 1.121 11 N HN 0.614 nan 8.380 nan 0.000 0.466 12 A N 1.848 124.562 122.820 -0.175 0.000 1.917 12 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 12 A C 0.268 177.399 177.584 -0.755 0.000 1.182 12 A CA 1.156 52.864 52.037 -0.549 0.000 0.633 12 A CB -0.719 17.930 19.000 -0.584 0.000 0.819 12 A HN 0.737 nan 8.150 nan 0.000 0.448 13 W N -0.876 120.341 121.300 -0.138 0.000 1.673 13 W HA 0.337 4.997 4.660 -0.000 0.000 0.369 13 W C 1.252 177.757 176.519 -0.023 0.000 1.661 13 W CA 0.309 57.689 57.345 0.058 0.000 1.821 13 W CB 0.030 29.592 29.460 0.170 0.000 1.427 13 W HN 0.484 nan 8.180 nan 0.000 0.755 14 D N -1.288 119.311 120.400 0.332 0.000 4.365 14 D HA -0.388 4.252 4.640 -0.000 0.000 0.198 14 D C 1.640 178.013 176.300 0.122 0.000 0.997 14 D CA 2.122 56.225 54.000 0.172 0.000 2.182 14 D CB -1.520 39.341 40.800 0.101 0.000 1.147 14 D HN 0.422 nan 8.370 nan 0.000 0.409 15 K N 1.371 121.785 120.400 0.023 0.000 2.089 15 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 15 K C 1.955 178.616 176.600 0.101 0.000 1.048 15 K CA 1.678 57.959 56.287 -0.010 0.000 0.926 15 K CB -0.454 31.963 32.500 -0.138 0.000 0.714 15 K HN 0.327 nan 8.250 nan 0.000 0.448 16 Y N 1.029 121.412 120.300 0.137 0.000 2.285 16 Y HA -0.200 4.350 4.550 -0.000 0.000 0.227 16 Y C 1.992 177.984 175.900 0.153 0.000 1.003 16 Y CA 1.325 59.529 58.100 0.174 0.000 1.003 16 Y CB -1.231 37.380 38.460 0.252 0.000 0.994 16 Y HN 0.344 nan 8.280 nan 0.000 0.500 17 D N -1.735 118.901 120.400 0.393 0.000 3.910 17 D HA -0.410 4.230 4.640 -0.000 0.000 0.153 17 D C 0.972 177.363 176.300 0.151 0.000 0.802 17 D CA 2.600 56.731 54.000 0.218 0.000 1.009 17 D CB -0.964 39.936 40.800 0.167 0.000 0.453 17 D HN 0.511 nan 8.370 nan 0.000 0.422 18 D N -1.283 119.188 120.400 0.118 0.000 2.921 18 D HA -0.326 4.314 4.640 -0.000 0.000 0.202 18 D C 0.862 177.192 176.300 0.050 0.000 1.082 18 D CA 2.324 56.377 54.000 0.087 0.000 1.014 18 D CB -0.334 40.534 40.800 0.114 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.760 117.662 120.400 0.036 0.000 3.507 19 K HA -0.325 3.995 4.320 -0.000 0.000 0.287 19 K C 1.411 177.993 176.600 -0.030 0.000 0.922 19 K CA 2.339 58.624 56.287 -0.002 0.000 1.216 19 K CB -1.592 30.908 32.500 0.001 0.000 1.428 19 K HN 0.572 nan 8.250 nan 0.000 0.453 20 Q N -0.016 119.778 119.800 -0.009 0.000 2.103 20 Q HA 0.236 4.576 4.340 -0.000 0.000 0.193 20 Q C 1.911 177.876 176.000 -0.058 0.000 0.986 20 Q CA 0.843 56.633 55.803 -0.021 0.000 0.834 20 Q CB -0.124 28.626 28.738 0.019 0.000 0.915 20 Q HN 0.199 nan 8.270 nan 0.000 0.483 21 L N 1.362 122.585 121.223 -0.000 0.000 2.058 21 L HA -0.368 3.972 4.340 -0.000 0.000 0.226 21 L C 2.491 179.198 176.870 -0.271 0.000 1.089 21 L CA 1.763 56.586 54.840 -0.028 0.000 0.799 21 L CB -0.614 41.536 42.059 0.152 0.000 0.900 21 L HN 0.243 nan 8.230 nan 0.000 0.442 22 K N -0.400 119.833 120.400 -0.278 0.000 1.977 22 K HA -0.281 4.039 4.320 -0.000 0.000 0.218 22 K C 2.063 178.180 176.600 -0.806 0.000 1.051 22 K CA 2.059 57.947 56.287 -0.664 0.000 0.953 22 K CB -0.294 32.042 32.500 -0.273 0.000 0.727 22 K HN 0.157 nan 8.250 nan 0.000 0.445 23 E N 0.730 120.687 120.200 -0.405 0.000 2.147 23 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 23 E C 1.506 177.927 176.600 -0.298 0.000 1.005 23 E CA 1.135 57.350 56.400 -0.309 0.000 0.810 23 E CB -0.007 29.588 29.700 -0.175 0.000 0.736 23 E HN 0.061 nan 8.360 nan 0.000 0.460 24 V N 0.794 120.550 119.914 -0.264 0.000 3.440 24 V HA -0.124 3.996 4.120 -0.000 0.000 0.274 24 V C 1.077 177.093 176.094 -0.131 0.000 1.207 24 V CA 1.650 63.865 62.300 -0.142 0.000 1.183 24 V CB -1.109 30.685 31.823 -0.049 0.000 0.837 24 V HN 0.490 nan 8.190 nan 0.000 0.532 25 F N -2.221 117.512 119.950 -0.362 0.000 2.532 25 F HA 0.494 5.021 4.527 -0.000 0.000 0.372 25 F C 1.834 177.535 175.800 -0.165 0.000 0.806 25 F CA 0.231 58.038 58.000 -0.322 0.000 0.992 25 F CB -0.424 38.114 39.000 -0.771 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.818 124.077 122.820 -0.936 0.000 1.940 26 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 26 A C 2.004 179.494 177.584 -0.157 0.000 1.190 26 A CA 2.762 54.516 52.037 -0.473 0.000 0.647 26 A CB -1.011 17.681 19.000 -0.514 0.000 0.821 26 A HN 0.576 nan 8.150 nan 0.000 0.457 27 L N -2.616 118.498 121.223 -0.182 0.000 2.672 27 L HA 0.215 4.555 4.340 -0.000 0.000 0.236 27 L C 2.419 179.273 176.870 -0.027 0.000 1.092 27 L CA 0.279 55.040 54.840 -0.131 0.000 0.887 27 L CB -0.195 41.729 42.059 -0.225 0.000 1.168 27 L HN 0.437 nan 8.230 nan 0.000 0.502 28 G N 0.534 109.333 108.800 -0.002 0.000 2.844 28 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.211 28 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.211 28 G C 0.988 176.045 174.900 0.262 0.000 1.368 28 G CA 1.095 46.267 45.100 0.119 0.000 0.815 28 G HN 0.179 nan 8.290 nan 0.000 0.649 29 D N 0.016 120.599 120.400 0.304 0.000 2.117 29 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 29 D C 1.681 178.177 176.300 0.327 0.000 0.982 29 D CA 0.265 54.471 54.000 0.343 0.000 0.828 29 D CB -0.143 40.858 40.800 0.335 0.000 0.967 29 D HN 0.004 nan 8.370 nan 0.000 0.464 30 R N 0.384 121.060 120.500 0.293 0.000 3.152 30 R HA -0.013 4.327 4.340 -0.000 0.000 0.209 30 R C -0.335 176.177 176.300 0.353 0.000 1.649 30 R CA 0.180 56.437 56.100 0.262 0.000 1.185 30 R CB -1.094 29.281 30.300 0.125 0.000 1.258 30 R HN 0.143 nan 8.270 nan 0.000 0.656 31 F N 1.515 121.629 119.950 0.273 0.000 1.754 31 F HA -0.006 4.521 4.527 -0.000 0.000 0.250 31 F C 0.590 176.527 175.800 0.228 0.000 1.263 31 F CA 0.119 58.297 58.000 0.297 0.000 1.254 31 F CB -0.212 38.886 39.000 0.163 0.000 2.053 31 F HN 0.138 nan 8.300 nan 0.000 0.112 32 K N 1.524 122.082 120.400 0.264 0.000 1.969 32 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 32 K C 1.758 178.214 176.600 -0.240 0.000 1.048 32 K CA 2.175 58.515 56.287 0.089 0.000 0.948 32 K CB -1.093 31.644 32.500 0.395 0.000 0.726 32 K HN 0.521 nan 8.250 nan 0.000 0.442 33 N N -0.270 118.242 118.700 -0.314 0.000 2.013 33 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 33 N C 1.860 177.245 175.510 -0.208 0.000 1.051 33 N CA 1.507 54.219 53.050 -0.562 0.000 0.851 33 N CB -0.266 38.132 38.487 -0.149 0.000 1.044 33 N HN 0.127 nan 8.380 nan 0.000 0.422 34 F N 1.609 121.503 119.950 -0.094 0.000 2.158 34 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 34 F C 2.004 177.765 175.800 -0.065 0.000 1.060 34 F CA 1.410 59.401 58.000 -0.016 0.000 1.284 34 F CB -0.257 38.794 39.000 0.084 0.000 1.035 34 F HN 0.211 nan 8.300 nan 0.000 0.496 35 I N -1.665 118.726 120.570 -0.298 0.000 3.526 35 I HA -0.103 4.067 4.170 -0.000 0.000 0.294 35 I C 2.391 178.326 176.117 -0.303 0.000 1.229 35 I CA 0.738 61.806 61.300 -0.386 0.000 1.408 35 I CB -0.210 37.593 38.000 -0.327 0.000 1.127 35 I HN 0.178 nan 8.210 nan 0.000 0.439 36 S N 2.279 117.783 115.700 -0.326 0.000 2.351 36 S HA -0.200 4.270 4.470 -0.000 0.000 0.220 36 S C 1.467 175.940 174.600 -0.212 0.000 1.035 36 S CA 1.966 59.992 58.200 -0.290 0.000 1.031 36 S CB -0.475 62.430 63.200 -0.493 0.000 0.928 36 S HN 0.663 nan 8.310 nan 0.000 0.433 37 N N 0.513 119.083 118.700 -0.218 0.000 2.542 37 N HA 0.061 4.801 4.740 -0.000 0.000 0.234 37 N C 0.628 176.056 175.510 -0.137 0.000 1.257 37 N CA 0.351 53.310 53.050 -0.151 0.000 0.883 37 N CB -0.793 37.612 38.487 -0.137 0.000 1.197 37 N HN 0.443 nan 8.380 nan 0.000 0.488 38 C N -0.704 118.505 119.300 -0.151 0.000 2.854 38 C HA 0.251 4.711 4.460 -0.000 0.000 0.524 38 C C 1.589 176.542 174.990 -0.062 0.000 1.332 38 C CA -0.259 58.683 59.018 -0.127 0.000 2.553 38 C CB 0.348 27.961 27.740 -0.212 0.000 3.360 38 C HN 0.371 nan 8.230 nan 0.000 0.541 39 K N 1.705 122.060 120.400 -0.074 0.000 2.410 39 K HA 0.157 4.477 4.320 -0.000 0.000 0.200 39 K C -0.547 176.049 176.600 -0.006 0.000 1.023 39 K CA 0.563 56.834 56.287 -0.028 0.000 1.149 39 K CB 0.186 32.655 32.500 -0.050 0.000 0.859 39 K HN 0.585 nan 8.250 nan 0.000 0.514 40 T N -0.566 113.975 114.554 -0.022 0.000 3.566 40 T HA 0.231 4.581 4.350 -0.000 0.000 0.330 40 T C -0.150 174.530 174.700 -0.034 0.000 0.877 40 T CA -0.760 61.329 62.100 -0.019 0.000 1.030 40 T CB 1.082 69.920 68.868 -0.050 0.000 1.033 40 T HN 0.031 nan 8.240 nan 0.000 0.463 41 E N 1.024 121.191 120.200 -0.055 0.000 2.641 41 E HA 0.139 4.489 4.350 -0.000 0.000 0.224 41 E C 0.605 177.190 176.600 -0.024 0.000 0.951 41 E CA -0.414 55.958 56.400 -0.047 0.000 1.102 41 E CB 1.128 30.704 29.700 -0.208 0.000 1.091 41 E HN 0.263 nan 8.360 nan 0.000 0.507 42 R N 1.826 122.298 120.500 -0.046 0.000 2.487 42 R HA 0.075 4.415 4.340 -0.000 0.000 0.288 42 R C -0.809 175.489 176.300 -0.003 0.000 1.394 42 R CA -0.064 56.029 56.100 -0.013 0.000 1.155 42 R CB 0.140 30.439 30.300 -0.002 0.000 1.156 42 R HN -0.048 nan 8.270 nan 0.000 0.553 43 E N 0.859 121.057 120.200 -0.004 0.000 2.292 43 E HA -0.290 4.060 4.350 -0.000 0.000 0.232 43 E C 0.790 177.378 176.600 -0.021 0.000 1.451 43 E CA 1.363 57.756 56.400 -0.012 0.000 0.705 43 E CB -1.930 27.762 29.700 -0.013 0.000 1.169 43 E HN 0.695 nan 8.360 nan 0.000 0.373 44 C N -3.370 115.920 119.300 -0.017 0.000 2.693 44 C HA 0.363 4.823 4.460 -0.000 0.000 0.286 44 C C 2.000 176.964 174.990 -0.044 0.000 1.277 44 C CA -0.323 58.682 59.018 -0.020 0.000 1.705 44 C CB -0.933 26.810 27.740 0.005 0.000 1.879 44 C HN 0.327 nan 8.230 nan 0.000 0.607 45 V N 2.057 121.937 119.914 -0.057 0.000 2.453 45 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 45 V C 2.766 178.784 176.094 -0.128 0.000 1.068 45 V CA 2.752 64.996 62.300 -0.093 0.000 1.070 45 V CB -1.394 30.372 31.823 -0.094 0.000 0.664 45 V HN 0.680 nan 8.190 nan 0.000 0.461 46 T N -0.101 114.392 114.554 -0.102 0.000 2.607 46 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 46 T C 1.772 176.395 174.700 -0.129 0.000 1.049 46 T CA 2.076 64.107 62.100 -0.116 0.000 1.162 46 T CB -0.273 68.551 68.868 -0.073 0.000 0.863 46 T HN 0.651 nan 8.240 nan 0.000 0.424 47 E N 0.617 120.765 120.200 -0.087 0.000 2.013 47 E HA -0.130 4.220 4.350 -0.000 0.000 0.202 47 E C 2.279 178.830 176.600 -0.081 0.000 1.018 47 E CA 0.950 57.307 56.400 -0.072 0.000 0.834 47 E CB -0.401 29.277 29.700 -0.038 0.000 0.770 47 E HN 0.168 nan 8.360 nan 0.000 0.459 48 L N 1.145 122.323 121.223 -0.074 0.000 2.081 48 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 48 L C 2.250 179.056 176.870 -0.106 0.000 1.080 48 L CA 1.593 56.392 54.840 -0.069 0.000 0.754 48 L CB -0.541 41.479 42.059 -0.065 0.000 0.893 48 L HN 0.276 nan 8.230 nan 0.000 0.433 49 I N -0.574 119.878 120.570 -0.197 0.000 2.353 49 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 49 I C 2.499 178.508 176.117 -0.180 0.000 1.119 49 I CA 0.863 61.961 61.300 -0.337 0.000 1.417 49 I CB -0.124 37.518 38.000 -0.596 0.000 1.078 49 I HN 0.239 nan 8.210 nan 0.000 0.421 50 K N 0.402 120.679 120.400 -0.204 0.000 2.148 50 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 50 K C 1.948 178.472 176.600 -0.126 0.000 1.050 50 K CA 1.490 57.610 56.287 -0.278 0.000 0.942 50 K CB 0.050 32.329 32.500 -0.368 0.000 0.724 50 K HN 0.177 nan 8.250 nan 0.000 0.446 51 T N 1.032 115.553 114.554 -0.056 0.000 2.777 51 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 51 T C 0.965 175.701 174.700 0.061 0.000 1.040 51 T CA 0.969 63.076 62.100 0.012 0.000 1.141 51 T CB -0.165 68.710 68.868 0.012 0.000 0.868 51 T HN 0.413 nan 8.240 nan 0.000 0.444 52 A N 0.774 123.642 122.820 0.080 0.000 2.256 52 A HA 0.356 4.676 4.320 -0.000 0.000 0.276 52 A C 0.926 178.621 177.584 0.185 0.000 1.259 52 A CA -0.312 51.826 52.037 0.170 0.000 0.813 52 A CB -0.001 19.169 19.000 0.283 0.000 1.200 52 A HN 0.382 nan 8.150 nan 0.000 0.506 53 E N -2.130 118.192 120.200 0.204 0.000 3.065 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.277 53 E C 0.726 177.498 176.600 0.286 0.000 1.008 53 E CA 1.324 57.828 56.400 0.174 0.000 0.864 53 E CB -1.320 28.359 29.700 -0.036 0.000 1.439 53 E HN 0.671 nan 8.360 nan 0.000 0.445 54 K N 1.248 121.775 120.400 0.211 0.000 2.439 54 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 54 K C 0.702 177.416 176.600 0.190 0.000 1.041 54 K CA 1.076 57.481 56.287 0.196 0.000 0.970 54 K CB -0.054 32.529 32.500 0.139 0.000 0.773 54 K HN 0.160 nan 8.250 nan 0.000 0.479 55 S N -0.163 115.658 115.700 0.201 0.000 3.811 55 S HA 0.520 4.990 4.470 -0.000 0.000 0.205 55 S C 0.562 175.257 174.600 0.159 0.000 1.445 55 S CA -0.218 58.074 58.200 0.153 0.000 1.097 55 S CB -0.562 62.715 63.200 0.129 0.000 1.350 55 S HN 0.509 nan 8.310 nan 0.000 0.471 56 G N 0.533 109.425 108.800 0.153 0.000 2.396 56 G HA2 0.164 4.124 3.960 -0.000 0.000 0.254 56 G HA3 0.164 4.124 3.960 -0.000 0.000 0.254 56 G C -0.890 174.133 174.900 0.206 0.000 1.248 56 G CA -0.581 44.541 45.100 0.037 0.000 1.033 56 G HN 0.851 nan 8.290 nan 0.000 0.502 57 Y N -1.828 118.531 120.300 0.098 0.000 2.518 57 Y HA 0.042 4.592 4.550 -0.000 0.000 0.022 57 Y C 1.129 177.030 175.900 0.001 0.000 1.713 57 Y CA 1.828 60.005 58.100 0.129 0.000 1.411 57 Y CB -0.719 37.950 38.460 0.349 0.000 2.057 57 Y HN 1.529 nan 8.280 nan 0.000 0.256 58 R N 0.834 121.231 120.500 -0.171 0.000 4.750 58 R HA 0.067 4.407 4.340 -0.000 0.000 0.036 58 R C 1.374 177.278 176.300 -0.661 0.000 0.797 58 R CA 0.962 56.770 56.100 -0.487 0.000 2.150 58 R CB -0.843 29.360 30.300 -0.162 0.000 1.192 58 R HN 0.774 nan 8.270 nan 0.000 0.453 59 N N 0.744 119.251 118.700 -0.321 0.000 2.209 59 N HA -0.410 4.330 4.740 -0.000 0.000 0.153 59 N C 1.279 176.656 175.510 -0.222 0.000 0.326 59 N CA 3.230 56.135 53.050 -0.242 0.000 1.500 59 N CB -1.328 37.028 38.487 -0.218 0.000 1.300 59 N HN 0.494 nan 8.380 nan 0.000 0.409 60 I N 1.240 121.666 120.570 -0.239 0.000 4.792 60 I HA -0.447 3.723 4.170 -0.000 0.000 0.050 60 I C 1.814 177.896 176.117 -0.059 0.000 0.633 60 I CA 3.538 64.776 61.300 -0.103 0.000 0.487 60 I CB -1.075 36.885 38.000 -0.068 0.000 0.488 60 I HN 0.756 nan 8.210 nan 0.000 0.159 61 E N -0.525 119.641 120.200 -0.058 0.000 2.290 61 E HA 0.100 4.450 4.350 -0.000 0.000 0.199 61 E C 0.549 177.120 176.600 -0.049 0.000 0.912 61 E CA 0.706 57.084 56.400 -0.036 0.000 0.924 61 E CB -0.357 29.336 29.700 -0.012 0.000 0.901 61 E HN 0.686 nan 8.360 nan 0.000 0.487 62 D N 1.700 122.061 120.400 -0.065 0.000 2.662 62 D HA 0.064 4.704 4.640 -0.000 0.000 0.228 62 D C -0.690 175.567 176.300 -0.073 0.000 1.090 62 D CA 0.309 54.271 54.000 -0.062 0.000 1.118 62 D CB -0.593 40.168 40.800 -0.065 0.000 1.129 62 D HN -0.003 nan 8.370 nan 0.000 0.472 63 I N 1.313 121.845 120.570 -0.065 0.000 2.371 63 I HA 0.170 4.340 4.170 -0.000 0.000 0.282 63 I C 0.443 176.527 176.117 -0.055 0.000 1.031 63 I CA -0.021 61.238 61.300 -0.070 0.000 1.180 63 I CB 1.059 39.016 38.000 -0.073 0.000 1.336 63 I HN 0.215 nan 8.210 nan 0.000 0.467 64 L N 5.359 126.549 121.223 -0.054 0.000 3.298 64 L HA 0.467 4.807 4.340 -0.000 0.000 0.296 64 L C 1.459 178.302 176.870 -0.045 0.000 1.237 64 L CA 0.246 55.060 54.840 -0.044 0.000 1.038 64 L CB 0.236 42.272 42.059 -0.037 0.000 1.423 64 L HN 0.745 nan 8.230 nan 0.000 0.605 65 A N 0.404 123.192 122.820 -0.054 0.000 1.693 65 A HA -0.309 4.011 4.320 -0.000 0.000 0.227 65 A C 1.631 179.185 177.584 -0.050 0.000 0.457 65 A CA 2.121 54.126 52.037 -0.053 0.000 1.106 65 A CB -1.034 17.939 19.000 -0.046 0.000 1.453 65 A HN 0.280 nan 8.150 nan 0.000 0.714 66 K N -0.032 120.343 120.400 -0.043 0.000 2.358 66 K HA 0.302 4.622 4.320 -0.000 0.000 0.200 66 K C 1.765 178.342 176.600 -0.038 0.000 1.030 66 K CA 0.908 57.172 56.287 -0.038 0.000 1.097 66 K CB -0.202 32.279 32.500 -0.032 0.000 0.862 66 K HN 0.726 nan 8.250 nan 0.000 0.534 67 G N 1.745 110.520 108.800 -0.042 0.000 2.485 67 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 67 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 67 G C 1.042 175.916 174.900 -0.043 0.000 1.115 67 G CA 0.817 45.893 45.100 -0.041 0.000 0.751 67 G HN 0.219 nan 8.290 nan 0.000 0.567 68 E N -0.490 119.680 120.200 -0.050 0.000 2.753 68 E HA 0.061 4.411 4.350 -0.000 0.000 0.218 68 E C 0.424 176.993 176.600 -0.052 0.000 0.956 68 E CA 0.697 57.065 56.400 -0.053 0.000 1.244 68 E CB 0.026 29.687 29.700 -0.066 0.000 1.114 68 E HN 0.420 nan 8.360 nan 0.000 0.530 69 T N 0.316 114.841 114.554 -0.048 0.000 3.177 69 T HA -0.241 4.108 4.350 -0.000 0.000 0.439 69 T C 0.308 174.978 174.700 -0.050 0.000 0.771 69 T CA -0.069 62.004 62.100 -0.045 0.000 2.254 69 T CB -1.579 67.267 68.868 -0.037 0.000 1.667 69 T HN 0.188 nan 8.240 nan 0.000 0.619 70 L N 1.568 122.756 121.223 -0.058 0.000 2.825 70 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 70 L C 0.434 177.274 176.870 -0.051 0.000 1.125 70 L CA 1.568 56.370 54.840 -0.063 0.000 1.023 70 L CB -0.475 41.538 42.059 -0.076 0.000 1.377 70 L HN 0.874 nan 8.230 nan 0.000 0.471 71 K N 2.289 122.661 120.400 -0.047 0.000 2.491 71 K HA 0.248 4.567 4.320 -0.000 0.000 0.275 71 K C -0.957 175.620 176.600 -0.038 0.000 0.982 71 K CA -0.595 55.669 56.287 -0.039 0.000 0.794 71 K CB 0.670 33.149 32.500 -0.035 0.000 1.488 71 K HN 0.523 nan 8.250 nan 0.000 0.360 72 E N 0.483 120.662 120.200 -0.035 0.000 2.892 72 E HA 0.057 4.407 4.350 -0.000 0.000 0.273 72 E C 0.512 177.089 176.600 -0.039 0.000 0.921 72 E CA 1.036 57.415 56.400 -0.035 0.000 0.968 72 E CB -0.379 29.303 29.700 -0.030 0.000 0.941 72 E HN 0.778 nan 8.360 nan 0.000 0.492 73 G N 2.632 111.408 108.800 -0.039 0.000 2.186 73 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.266 73 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.266 73 G C -0.249 174.609 174.900 -0.070 0.000 0.982 73 G CA 0.464 45.536 45.100 -0.048 0.000 0.670 73 G HN 0.741 nan 8.290 nan 0.000 0.533 74 D N 0.668 121.029 120.400 -0.066 0.000 2.304 74 D HA 0.480 5.120 4.640 -0.000 0.000 0.247 74 D C 0.627 176.858 176.300 -0.115 0.000 1.089 74 D CA 0.340 54.285 54.000 -0.091 0.000 0.910 74 D CB 0.943 41.700 40.800 -0.071 0.000 1.199 74 D HN 0.640 nan 8.370 nan 0.000 0.426 75 K N -0.498 119.769 120.400 -0.220 0.000 2.541 75 K HA 0.585 4.905 4.320 -0.000 0.000 0.250 75 K C -0.866 175.584 176.600 -0.251 0.000 0.950 75 K CA -0.910 55.147 56.287 -0.383 0.000 0.805 75 K CB 1.824 33.689 32.500 -1.059 0.000 1.166 75 K HN 0.201 nan 8.250 nan 0.000 0.430 76 V N -0.541 119.474 119.914 0.168 0.000 3.130 76 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 76 V C -1.386 175.024 176.094 0.526 0.000 1.158 76 V CA -0.987 61.461 62.300 0.247 0.000 1.029 76 V CB 1.260 33.078 31.823 -0.009 0.000 1.057 76 V HN 0.883 nan 8.190 nan 0.000 0.436 77 Y N 0.367 120.871 120.300 0.341 0.000 2.602 77 Y HA 1.000 5.550 4.550 -0.000 0.000 0.342 77 Y C -0.438 175.573 175.900 0.184 0.000 1.029 77 Y CA -1.448 56.817 58.100 0.275 0.000 1.080 77 Y CB 1.713 40.275 38.460 0.169 0.000 1.284 77 Y HN 1.219 nan 8.280 nan 0.000 0.485 78 A N 2.901 126.024 122.820 0.505 0.000 2.353 78 A HA 0.448 4.768 4.320 -0.000 0.000 0.299 78 A C -1.504 176.272 177.584 0.319 0.000 1.089 78 A CA -0.837 51.399 52.037 0.332 0.000 0.736 78 A CB 0.857 19.994 19.000 0.228 0.000 1.195 78 A HN 0.777 nan 8.150 nan 0.000 0.447 79 N N 2.046 120.918 118.700 0.286 0.000 2.455 79 N HA 0.111 4.851 4.740 -0.000 0.000 0.280 79 N C -0.856 174.726 175.510 0.120 0.000 1.055 79 N CA -0.055 53.102 53.050 0.177 0.000 0.961 79 N CB 0.985 39.573 38.487 0.168 0.000 1.121 79 N HN 0.781 nan 8.380 nan 0.000 0.476 80 N N 2.699 121.454 118.700 0.091 0.000 2.699 80 N HA 0.095 4.835 4.740 -0.000 0.000 0.232 80 N C -0.229 175.311 175.510 0.049 0.000 1.027 80 N CA -0.385 52.709 53.050 0.074 0.000 0.920 80 N CB 0.226 38.760 38.487 0.078 0.000 1.148 80 N HN 0.455 nan 8.380 nan 0.000 0.509 81 R N 2.963 123.490 120.500 0.045 0.000 3.591 81 R HA -0.238 4.102 4.340 -0.000 0.000 0.268 81 R C 0.955 177.267 176.300 0.019 0.000 1.102 81 R CA 1.211 57.328 56.100 0.029 0.000 0.732 81 R CB -1.916 28.397 30.300 0.021 0.000 1.117 81 R HN 0.960 nan 8.270 nan 0.000 0.472 82 G N -1.579 107.235 108.800 0.023 0.000 2.257 82 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.267 82 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.267 82 G C 0.892 175.791 174.900 -0.002 0.000 0.984 82 G CA 0.648 45.753 45.100 0.008 0.000 0.626 82 G HN 0.410 nan 8.290 nan 0.000 0.540 83 K N 0.787 121.190 120.400 0.004 0.000 2.314 83 K HA 0.270 4.590 4.320 -0.000 0.000 0.198 83 K C 1.348 177.954 176.600 0.009 0.000 1.045 83 K CA 1.050 57.337 56.287 -0.001 0.000 0.988 83 K CB 0.451 32.949 32.500 -0.003 0.000 0.783 83 K HN 0.696 nan 8.250 nan 0.000 0.484 84 G N 0.934 109.747 108.800 0.022 0.000 2.642 84 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 84 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 84 G C -1.883 173.042 174.900 0.042 0.000 1.341 84 G CA -0.429 44.691 45.100 0.034 0.000 0.916 84 G HN 0.022 nan 8.290 nan 0.000 0.474 85 L N 0.552 121.803 121.223 0.045 0.000 2.482 85 L HA 0.840 5.180 4.340 -0.000 0.000 0.263 85 L C -1.500 175.426 176.870 0.093 0.000 0.957 85 L CA -0.909 53.966 54.840 0.058 0.000 0.836 85 L CB 2.009 44.060 42.059 -0.014 0.000 1.324 85 L HN 0.648 nan 8.230 nan 0.000 0.406 86 I N 4.758 125.426 120.570 0.162 0.000 2.571 86 I HA 0.554 4.724 4.170 -0.000 0.000 0.289 86 I C -1.499 174.768 176.117 0.251 0.000 1.115 86 I CA -0.546 60.858 61.300 0.172 0.000 1.045 86 I CB 1.680 39.820 38.000 0.233 0.000 1.238 86 I HN 0.729 nan 8.210 nan 0.000 0.424 87 M N 6.986 126.665 119.600 0.133 0.000 2.456 87 M HA 0.516 4.996 4.480 -0.000 0.000 0.324 87 M C -1.393 174.995 176.300 0.148 0.000 1.124 87 M CA -0.448 54.995 55.300 0.238 0.000 0.959 87 M CB 2.082 34.714 32.600 0.054 0.000 1.692 87 M HN 0.382 nan 8.290 nan 0.000 0.444 88 F N 1.940 122.070 119.950 0.299 0.000 2.575 88 F HA 0.772 5.299 4.527 -0.000 0.000 0.330 88 F C -0.621 175.320 175.800 0.235 0.000 1.056 88 F CA -0.995 57.145 58.000 0.233 0.000 0.964 88 F CB 1.838 40.935 39.000 0.163 0.000 1.258 88 F HN 0.396 nan 8.300 nan 0.000 0.484 89 L N 3.014 124.433 121.223 0.326 0.000 2.666 89 L HA 0.500 4.840 4.340 -0.000 0.000 0.258 89 L C -1.401 175.533 176.870 0.106 0.000 0.991 89 L CA -0.223 54.714 54.840 0.162 0.000 0.916 89 L CB 0.337 42.474 42.059 0.130 0.000 1.199 89 L HN 0.376 nan 8.230 nan 0.000 0.439 90 I N 3.244 123.857 120.570 0.071 0.000 2.752 90 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 90 I C 1.320 177.427 176.117 -0.016 0.000 1.188 90 I CA 1.016 62.330 61.300 0.022 0.000 1.427 90 I CB 0.638 38.638 38.000 -0.002 0.000 1.365 90 I HN 0.705 nan 8.210 nan 0.000 0.585 91 G N 3.834 112.607 108.800 -0.045 0.000 2.788 91 G HA2 0.457 4.417 3.960 -0.000 0.000 0.293 91 G HA3 0.457 4.417 3.960 -0.000 0.000 0.293 91 G C 0.308 175.173 174.900 -0.058 0.000 1.305 91 G CA -0.672 44.395 45.100 -0.054 0.000 1.005 91 G HN 0.549 nan 8.290 nan 0.000 0.496 92 K N -0.074 120.294 120.400 -0.053 0.000 1.988 92 K HA -0.094 4.226 4.320 -0.000 0.000 0.221 92 K C 0.904 177.473 176.600 -0.052 0.000 1.053 92 K CA 1.381 57.641 56.287 -0.046 0.000 0.959 92 K CB -0.279 32.196 32.500 -0.041 0.000 0.728 92 K HN 0.563 nan 8.250 nan 0.000 0.447 93 E N 1.921 122.080 120.200 -0.069 0.000 2.458 93 E HA -0.031 4.319 4.350 -0.000 0.000 0.264 93 E C -2.229 174.319 176.600 -0.088 0.000 1.097 93 E CA -1.138 55.215 56.400 -0.078 0.000 0.973 93 E CB -0.080 29.551 29.700 -0.115 0.000 0.963 93 E HN 0.190 nan 8.360 nan 0.000 0.451 94 P HA 0.016 nan 4.420 nan 0.000 0.277 94 P C 0.691 177.919 177.300 -0.120 0.000 1.240 94 P CA -0.407 62.680 63.100 -0.023 0.000 0.798 94 P CB 0.800 32.580 31.700 0.134 0.000 0.979 95 L N 1.848 123.000 121.223 -0.118 0.000 2.013 95 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 95 L C 2.646 179.415 176.870 -0.168 0.000 1.073 95 L CA 2.245 56.923 54.840 -0.270 0.000 0.753 95 L CB -2.516 39.492 42.059 -0.086 0.000 0.890 95 L HN 0.530 nan 8.230 nan 0.000 0.432 96 Y N 1.032 121.290 120.300 -0.069 0.000 2.332 96 Y HA -0.298 4.252 4.550 -0.000 0.000 0.283 96 Y C 2.318 178.213 175.900 -0.007 0.000 1.186 96 Y CA 1.849 59.946 58.100 -0.004 0.000 1.266 96 Y CB -1.138 37.320 38.460 -0.003 0.000 0.973 96 Y HN 0.132 nan 8.280 nan 0.000 0.548 97 T N -0.064 114.110 114.554 -0.634 0.000 2.643 97 T HA 0.292 4.642 4.350 -0.000 0.000 0.264 97 T C 1.020 175.530 174.700 -0.317 0.000 1.045 97 T CA 1.515 63.236 62.100 -0.632 0.000 1.155 97 T CB -0.870 67.745 68.868 -0.422 0.000 0.863 97 T HN 0.729 nan 8.240 nan 0.000 0.420 98 G N -0.606 108.029 108.800 -0.275 0.000 2.323 98 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 98 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 98 G C -2.105 172.648 174.900 -0.246 0.000 1.278 98 G CA -1.000 44.050 45.100 -0.083 0.000 0.860 98 G HN 0.165 nan 8.290 nan 0.000 0.504 99 F N -0.623 119.305 119.950 -0.037 0.000 2.664 99 F HA 0.746 5.273 4.527 -0.000 0.000 0.317 99 F C -0.175 175.596 175.800 -0.047 0.000 1.108 99 F CA -0.933 57.052 58.000 -0.025 0.000 0.957 99 F CB 2.507 41.518 39.000 0.019 0.000 1.365 99 F HN 0.066 nan 8.300 nan 0.000 0.475 100 K N 2.825 123.322 120.400 0.161 0.000 2.592 100 K HA 0.477 4.797 4.320 -0.000 0.000 0.212 100 K C -1.066 175.619 176.600 0.140 0.000 1.013 100 K CA -0.009 56.295 56.287 0.029 0.000 1.034 100 K CB 1.077 33.479 32.500 -0.164 0.000 1.292 100 K HN 0.507 nan 8.250 nan 0.000 0.521 101 I N 2.831 123.516 120.570 0.191 0.000 2.499 101 I HA 0.376 4.546 4.170 -0.000 0.000 0.296 101 I C 0.141 176.313 176.117 0.092 0.000 0.992 101 I CA -0.883 60.486 61.300 0.114 0.000 1.297 101 I CB 0.981 39.012 38.000 0.051 0.000 1.410 101 I HN 0.166 nan 8.210 nan 0.000 0.507 102 L N 4.736 125.948 121.223 -0.018 0.000 2.376 102 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 102 L C 0.039 176.820 176.870 -0.148 0.000 0.987 102 L CA -0.398 54.356 54.840 -0.142 0.000 0.828 102 L CB 1.865 43.801 42.059 -0.205 0.000 1.249 102 L HN 0.726 nan 8.230 nan 0.000 0.409 103 G N 2.136 110.831 108.800 -0.174 0.000 2.498 103 G HA2 0.891 4.851 3.960 -0.000 0.000 0.312 103 G HA3 0.891 4.851 3.960 -0.000 0.000 0.312 103 G C -1.429 173.396 174.900 -0.125 0.000 1.230 103 G CA -0.423 44.595 45.100 -0.137 0.000 0.968 103 G HN 0.776 nan 8.290 nan 0.000 0.481 104 A N 0.681 123.451 122.820 -0.083 0.000 2.590 104 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 104 A C -0.997 176.565 177.584 -0.036 0.000 1.050 104 A CA -0.820 51.169 52.037 -0.080 0.000 0.697 104 A CB 0.691 19.629 19.000 -0.103 0.000 1.277 104 A HN 1.732 nan 8.150 nan 0.000 0.411 105 H N -0.253 118.796 119.070 -0.034 0.000 2.467 105 H HA 0.693 5.249 4.556 -0.000 0.000 0.331 105 H C 0.503 175.821 175.328 -0.018 0.000 1.120 105 H CA -0.313 55.719 56.048 -0.025 0.000 1.270 105 H CB 0.611 30.360 29.762 -0.021 0.000 1.466 105 H HN 0.673 nan 8.280 nan 0.000 0.504 106 I N -1.105 119.506 120.570 0.068 0.000 3.860 106 I HA 0.140 4.310 4.170 -0.000 0.000 0.319 106 I C -0.309 175.856 176.117 0.081 0.000 1.279 106 I CA -0.503 60.801 61.300 0.007 0.000 1.220 106 I CB -0.107 37.883 38.000 -0.016 0.000 1.027 106 I HN 0.491 nan 8.210 nan 0.000 0.428 107 D N 1.638 122.167 120.400 0.215 0.000 2.329 107 D HA 0.389 5.029 4.640 -0.000 0.000 0.246 107 D C -0.414 176.019 176.300 0.223 0.000 1.111 107 D CA -0.192 53.926 54.000 0.197 0.000 0.941 107 D CB 1.752 42.681 40.800 0.214 0.000 1.169 107 D HN 0.062 nan 8.370 nan 0.000 0.441 108 S N -0.037 115.763 115.700 0.167 0.000 2.541 108 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 108 S C -2.746 171.927 174.600 0.123 0.000 1.133 108 S CA -1.085 57.150 58.200 0.058 0.000 0.876 108 S CB 2.108 65.220 63.200 -0.147 0.000 1.105 108 S HN 0.466 nan 8.310 nan 0.000 0.470 109 P HA 0.279 nan 4.420 nan 0.000 0.265 109 P C -0.752 176.666 177.300 0.197 0.000 1.187 109 P CA 0.005 63.063 63.100 -0.069 0.000 0.766 109 P CB 0.218 31.718 31.700 -0.333 0.000 0.820 110 R N 1.231 121.777 120.500 0.076 0.000 2.829 110 R HA 0.554 4.894 4.340 -0.000 0.000 0.284 110 R C -1.175 174.997 176.300 -0.213 0.000 1.006 110 R CA -0.976 55.076 56.100 -0.080 0.000 0.844 110 R CB -0.126 30.304 30.300 0.217 0.000 1.309 110 R HN 0.190 nan 8.270 nan 0.000 0.494 111 L N 0.597 121.663 121.223 -0.263 0.000 2.375 111 L HA 0.741 5.081 4.340 -0.000 0.000 0.268 111 L C -0.840 176.016 176.870 -0.024 0.000 1.058 111 L CA -0.781 53.989 54.840 -0.117 0.000 0.803 111 L CB 1.338 43.341 42.059 -0.092 0.000 1.212 111 L HN 0.880 nan 8.230 nan 0.000 0.451 112 D N 0.700 121.102 120.400 0.003 0.000 2.726 112 D HA 0.242 4.882 4.640 -0.000 0.000 0.203 112 D C -0.693 175.601 176.300 -0.010 0.000 1.297 112 D CA -0.618 53.372 54.000 -0.018 0.000 0.863 112 D CB 0.468 41.233 40.800 -0.058 0.000 1.669 112 D HN 0.302 nan 8.370 nan 0.000 0.561 113 L N 1.227 122.429 121.223 -0.035 0.000 2.667 113 L HA -0.078 4.262 4.340 -0.000 0.000 0.296 113 L C 1.476 178.318 176.870 -0.047 0.000 1.252 113 L CA 0.379 55.185 54.840 -0.057 0.000 0.891 113 L CB -0.067 41.925 42.059 -0.112 0.000 1.141 113 L HN 0.292 nan 8.230 nan 0.000 0.501 114 K N 1.992 122.366 120.400 -0.043 0.000 2.462 114 K HA 0.047 4.366 4.320 -0.000 0.000 0.257 114 K C 1.117 177.689 176.600 -0.047 0.000 1.062 114 K CA -0.615 55.650 56.287 -0.038 0.000 0.923 114 K CB 0.233 32.723 32.500 -0.017 0.000 1.210 114 K HN 0.554 nan 8.250 nan 0.000 0.502 115 Q N 0.652 120.432 119.800 -0.034 0.000 2.172 115 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 115 Q C -0.061 175.948 176.000 0.014 0.000 0.964 115 Q CA 1.095 56.897 55.803 -0.002 0.000 0.855 115 Q CB 0.105 28.839 28.738 -0.008 0.000 0.918 115 Q HN 0.421 nan 8.270 nan 0.000 0.444 116 N N 0.497 119.181 118.700 -0.028 0.000 2.723 116 N HA 0.133 4.873 4.740 -0.000 0.000 0.290 116 N C -2.055 173.399 175.510 -0.092 0.000 1.882 116 N CA -0.790 52.237 53.050 -0.037 0.000 0.851 116 N CB 1.247 39.734 38.487 0.001 0.000 1.234 116 N HN 0.094 nan 8.380 nan 0.000 0.491 117 P HA -0.103 nan 4.420 nan 0.000 0.217 117 P C 0.660 177.881 177.300 -0.132 0.000 1.150 117 P CA 0.399 63.379 63.100 -0.200 0.000 0.832 117 P CB 0.751 32.232 31.700 -0.364 0.000 0.787 118 L N 1.413 122.463 121.223 -0.289 0.000 2.361 118 L HA 0.232 4.572 4.340 -0.000 0.000 0.278 118 L C -0.328 176.578 176.870 0.059 0.000 1.113 118 L CA -0.578 54.171 54.840 -0.151 0.000 0.849 118 L CB -0.771 41.195 42.059 -0.154 0.000 1.155 118 L HN 0.061 nan 8.230 nan 0.000 0.452 119 Y N 2.088 122.354 120.300 -0.056 0.000 2.638 119 Y HA 0.629 5.178 4.550 -0.000 0.000 0.335 119 Y C -1.332 174.567 175.900 -0.003 0.000 1.155 119 Y CA -1.231 56.856 58.100 -0.021 0.000 1.046 119 Y CB 1.075 39.519 38.460 -0.027 0.000 1.303 119 Y HN 0.605 nan 8.280 nan 0.000 0.460 120 E N 2.249 122.488 120.200 0.065 0.000 2.185 120 E HA 0.208 4.558 4.350 -0.000 0.000 0.261 120 E C -1.996 174.668 176.600 0.107 0.000 0.879 120 E CA -0.623 55.758 56.400 -0.031 0.000 0.756 120 E CB 1.232 30.941 29.700 0.014 0.000 1.152 120 E HN 0.767 nan 8.360 nan 0.000 0.416 121 D N 3.720 124.159 120.400 0.065 0.000 2.481 121 D HA 0.146 4.786 4.640 -0.000 0.000 0.246 121 D C -1.126 175.213 176.300 0.066 0.000 1.109 121 D CA -0.205 53.880 54.000 0.142 0.000 0.845 121 D CB 1.232 42.201 40.800 0.281 0.000 1.160 121 D HN 0.531 nan 8.370 nan 0.000 0.534 122 T N 4.672 119.259 114.554 0.055 0.000 2.851 122 T HA -0.164 4.186 4.350 -0.000 0.000 0.470 122 T C 0.325 175.039 174.700 0.023 0.000 0.782 122 T CA 0.822 62.944 62.100 0.036 0.000 2.467 122 T CB -0.771 68.119 68.868 0.036 0.000 1.668 122 T HN 0.764 nan 8.240 nan 0.000 0.572 123 D N -1.375 119.037 120.400 0.021 0.000 4.508 123 D HA -0.264 4.376 4.640 -0.000 0.000 0.178 123 D C 1.088 177.390 176.300 0.004 0.000 0.644 123 D CA 1.806 55.815 54.000 0.014 0.000 1.244 123 D CB -1.332 39.476 40.800 0.013 0.000 0.727 123 D HN 0.858 nan 8.370 nan 0.000 0.495 124 L N 0.083 121.304 121.223 -0.004 0.000 2.517 124 L HA 0.380 4.720 4.340 -0.000 0.000 0.294 124 L C 0.463 177.296 176.870 -0.062 0.000 1.264 124 L CA 0.246 55.074 54.840 -0.021 0.000 0.839 124 L CB -0.032 42.017 42.059 -0.017 0.000 1.098 124 L HN 0.415 nan 8.230 nan 0.000 0.525 125 A N 2.858 125.625 122.820 -0.089 0.000 2.318 125 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 125 A C -0.243 177.180 177.584 -0.269 0.000 1.159 125 A CA -0.719 51.203 52.037 -0.191 0.000 0.799 125 A CB 1.302 20.230 19.000 -0.119 0.000 1.194 125 A HN 0.759 nan 8.150 nan 0.000 0.479 126 M N 0.820 120.077 119.600 -0.572 0.000 2.474 126 M HA 0.672 5.152 4.480 -0.000 0.000 0.238 126 M C -0.872 175.146 176.300 -0.469 0.000 1.111 126 M CA -0.582 54.416 55.300 -0.504 0.000 1.025 126 M CB 0.660 32.955 32.600 -0.508 0.000 1.348 126 M HN 0.501 nan 8.290 nan 0.000 0.579 127 L N 1.002 122.107 121.223 -0.197 0.000 2.541 127 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 127 L C -1.014 175.902 176.870 0.076 0.000 0.966 127 L CA -0.304 54.488 54.840 -0.080 0.000 0.871 127 L CB 1.439 43.418 42.059 -0.133 0.000 1.232 127 L HN 0.501 nan 8.230 nan 0.000 0.408 128 E N 1.846 122.151 120.200 0.175 0.000 2.437 128 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 128 E C 0.078 176.705 176.600 0.045 0.000 1.030 128 E CA 0.269 56.743 56.400 0.123 0.000 0.934 128 E CB 0.816 30.549 29.700 0.056 0.000 0.943 128 E HN 0.667 nan 8.360 nan 0.000 0.444 129 T N -0.993 113.597 114.554 0.061 0.000 2.716 129 T HA 0.444 4.794 4.350 -0.000 0.000 0.286 129 T C -0.617 174.163 174.700 0.133 0.000 1.052 129 T CA -0.816 61.325 62.100 0.068 0.000 1.024 129 T CB 2.081 70.984 68.868 0.058 0.000 1.349 129 T HN 0.521 nan 8.240 nan 0.000 0.525 130 H N 1.037 120.122 119.070 0.025 0.000 3.225 130 H HA 0.198 4.754 4.556 -0.000 0.000 0.338 130 H C -1.328 174.009 175.328 0.014 0.000 1.433 130 H CA -0.823 55.244 56.048 0.032 0.000 1.648 130 H CB 0.096 29.837 29.762 -0.035 0.000 2.064 130 H HN 0.817 nan 8.280 nan 0.000 0.587 131 Y N 3.421 123.700 120.300 -0.036 0.000 2.890 131 Y HA 0.240 4.790 4.550 -0.000 0.000 0.341 131 Y C -1.112 174.840 175.900 0.087 0.000 1.269 131 Y CA -0.284 57.779 58.100 -0.061 0.000 1.517 131 Y CB 0.005 38.364 38.460 -0.170 0.000 1.314 131 Y HN 0.476 nan 8.280 nan 0.000 0.622 132 Y N 2.662 122.869 120.300 -0.155 0.000 2.442 132 Y HA 0.568 5.118 4.550 -0.000 0.000 0.344 132 Y C 0.594 176.401 175.900 -0.154 0.000 0.976 132 Y CA -0.698 57.287 58.100 -0.191 0.000 1.040 132 Y CB 1.945 40.329 38.460 -0.127 0.000 1.228 132 Y HN 1.139 nan 8.280 nan 0.000 0.451 133 G N 2.314 110.575 108.800 -0.899 0.000 2.234 133 G HA2 0.022 3.982 3.960 -0.000 0.000 0.235 133 G HA3 0.022 3.982 3.960 -0.000 0.000 0.235 133 G C 0.703 175.372 174.900 -0.384 0.000 0.997 133 G CA 0.179 44.790 45.100 -0.814 0.000 0.623 133 G HN 2.181 nan 8.290 nan 0.000 0.514 134 G N -0.340 108.365 108.800 -0.158 0.000 2.643 134 G HA2 0.101 4.061 3.960 -0.000 0.000 0.280 134 G HA3 0.101 4.061 3.960 -0.000 0.000 0.280 134 G C 0.620 175.487 174.900 -0.055 0.000 1.120 134 G CA 0.379 45.488 45.100 0.015 0.000 1.165 134 G HN 1.909 nan 8.290 nan 0.000 0.540 135 I N -1.911 118.571 120.570 -0.147 0.000 3.428 135 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 135 I C 2.061 177.974 176.117 -0.339 0.000 1.287 135 I CA 0.332 61.508 61.300 -0.206 0.000 1.396 135 I CB -0.190 37.559 38.000 -0.419 0.000 1.062 135 I HN 0.254 nan 8.210 nan 0.000 0.471 136 K N 1.470 121.564 120.400 -0.510 0.000 4.460 136 K HA -0.308 4.012 4.320 -0.000 0.000 0.286 136 K C 0.522 176.726 176.600 -0.660 0.000 0.773 136 K CA 2.357 58.302 56.287 -0.570 0.000 1.065 136 K CB -1.299 31.082 32.500 -0.197 0.000 1.517 136 K HN 0.572 nan 8.250 nan 0.000 0.679 137 K N 1.121 121.322 120.400 -0.332 0.000 2.228 137 K HA 0.032 4.352 4.320 -0.000 0.000 0.284 137 K C -0.238 176.284 176.600 -0.130 0.000 1.088 137 K CA 0.017 56.218 56.287 -0.143 0.000 0.941 137 K CB -0.106 32.379 32.500 -0.025 0.000 1.158 137 K HN 0.224 nan 8.250 nan 0.000 0.438 138 Y N 1.276 121.563 120.300 -0.022 0.000 2.497 138 Y HA -0.039 4.511 4.550 -0.000 0.000 0.345 138 Y C 0.545 176.523 175.900 0.130 0.000 1.204 138 Y CA -0.090 58.007 58.100 -0.006 0.000 1.265 138 Y CB -0.173 38.215 38.460 -0.120 0.000 1.121 138 Y HN 0.411 nan 8.280 nan 0.000 0.493 139 Q N -0.860 119.095 119.800 0.258 0.000 3.179 139 Q HA 0.026 4.366 4.340 -0.000 0.000 0.328 139 Q C -0.252 175.894 176.000 0.243 0.000 1.336 139 Q CA 0.176 56.100 55.803 0.202 0.000 0.939 139 Q CB -0.647 28.162 28.738 0.118 0.000 1.658 139 Q HN 0.540 nan 8.270 nan 0.000 0.486 140 W N -0.474 120.867 121.300 0.068 0.000 2.991 140 W HA 0.200 4.860 4.660 -0.000 0.000 0.391 140 W C 0.754 177.318 176.519 0.075 0.000 1.054 140 W CA -0.347 57.039 57.345 0.069 0.000 1.856 140 W CB 0.416 29.912 29.460 0.060 0.000 1.132 140 W HN 0.181 nan 8.180 nan 0.000 0.601 141 V N -2.235 117.824 119.914 0.241 0.000 2.987 141 V HA 0.013 4.133 4.120 -0.000 0.000 0.130 141 V C 1.878 178.043 176.094 0.120 0.000 0.992 141 V CA 1.392 63.793 62.300 0.169 0.000 1.418 141 V CB -1.567 30.331 31.823 0.125 0.000 0.961 141 V HN 0.041 nan 8.190 nan 0.000 0.398 142 T N 2.255 116.861 114.554 0.087 0.000 2.850 142 T HA -0.249 4.101 4.350 -0.000 0.000 0.232 142 T C 0.885 175.622 174.700 0.062 0.000 1.186 142 T CA 2.537 64.675 62.100 0.064 0.000 1.104 142 T CB -1.217 67.678 68.868 0.045 0.000 0.792 142 T HN 0.889 nan 8.240 nan 0.000 0.505 143 L N 1.823 123.082 121.223 0.060 0.000 2.506 143 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 143 L C -2.791 174.127 176.870 0.081 0.000 1.228 143 L CA -1.801 53.078 54.840 0.064 0.000 0.850 143 L CB -1.117 40.989 42.059 0.078 0.000 1.110 143 L HN -0.031 nan 8.230 nan 0.000 0.496 144 P HA 0.275 nan 4.420 nan 0.000 0.267 144 P C -0.725 176.640 177.300 0.108 0.000 1.205 144 P CA -0.027 63.130 63.100 0.095 0.000 0.765 144 P CB 0.738 32.488 31.700 0.084 0.000 0.828 145 L N 2.828 124.138 121.223 0.144 0.000 2.319 145 L HA 0.797 5.137 4.340 -0.000 0.000 0.267 145 L C 0.222 177.237 176.870 0.241 0.000 1.011 145 L CA -0.764 54.172 54.840 0.160 0.000 0.818 145 L CB 1.436 43.614 42.059 0.198 0.000 1.316 145 L HN 0.341 nan 8.230 nan 0.000 0.432 146 A N 2.227 125.163 122.820 0.193 0.000 2.413 146 A HA 0.878 5.198 4.320 -0.000 0.000 0.307 146 A C -0.897 176.817 177.584 0.215 0.000 1.087 146 A CA -0.487 51.703 52.037 0.255 0.000 0.750 146 A CB 0.996 20.140 19.000 0.241 0.000 1.296 146 A HN 0.566 nan 8.150 nan 0.000 0.423 147 I N 1.568 122.222 120.570 0.140 0.000 2.359 147 I HA 0.470 4.640 4.170 -0.000 0.000 0.294 147 I C -0.018 176.129 176.117 0.051 0.000 0.987 147 I CA -0.311 61.012 61.300 0.038 0.000 1.225 147 I CB 1.399 39.293 38.000 -0.177 0.000 1.366 147 I HN 0.783 nan 8.210 nan 0.000 0.466 148 H N 2.576 121.619 119.070 -0.045 0.000 3.436 148 H HA 0.863 5.419 4.556 -0.000 0.000 0.312 148 H C 0.376 175.675 175.328 -0.048 0.000 1.675 148 H CA 0.075 56.103 56.048 -0.032 0.000 1.361 148 H CB 1.134 30.881 29.762 -0.025 0.000 1.731 148 H HN 0.796 nan 8.280 nan 0.000 0.732 149 G N -0.959 107.906 108.800 0.109 0.000 2.548 149 G HA2 0.115 4.075 3.960 -0.000 0.000 0.208 149 G HA3 0.115 4.075 3.960 -0.000 0.000 0.208 149 G C -1.338 173.549 174.900 -0.022 0.000 1.308 149 G CA -0.272 44.840 45.100 0.020 0.000 0.924 149 G HN 0.961 nan 8.290 nan 0.000 0.540 150 V N -0.276 119.610 119.914 -0.046 0.000 3.012 150 V HA 0.780 4.900 4.120 -0.000 0.000 0.307 150 V C -0.694 175.346 176.094 -0.089 0.000 1.166 150 V CA -0.803 61.457 62.300 -0.066 0.000 0.974 150 V CB 1.844 33.641 31.823 -0.042 0.000 1.040 150 V HN 1.061 nan 8.190 nan 0.000 0.428 151 I N 5.180 125.674 120.570 -0.126 0.000 2.474 151 I HA 0.577 4.747 4.170 -0.000 0.000 0.294 151 I C -0.819 175.231 176.117 -0.112 0.000 1.005 151 I CA -1.073 60.138 61.300 -0.149 0.000 1.113 151 I CB 2.109 39.951 38.000 -0.263 0.000 1.289 151 I HN 0.321 nan 8.210 nan 0.000 0.436 152 V N 6.108 125.966 119.914 -0.093 0.000 2.357 152 V HA 0.305 4.425 4.120 -0.000 0.000 0.284 152 V C 0.312 176.364 176.094 -0.070 0.000 1.018 152 V CA -0.996 61.265 62.300 -0.066 0.000 0.841 152 V CB 1.246 33.042 31.823 -0.046 0.000 0.991 152 V HN 0.602 nan 8.190 nan 0.000 0.437 153 K N 3.076 123.441 120.400 -0.060 0.000 2.286 153 K HA 0.115 4.435 4.320 -0.000 0.000 0.256 153 K C 1.258 177.834 176.600 -0.039 0.000 0.999 153 K CA -0.216 56.039 56.287 -0.054 0.000 0.908 153 K CB 0.979 33.456 32.500 -0.038 0.000 0.981 153 K HN 0.535 nan 8.250 nan 0.000 0.500 154 K N 1.429 121.809 120.400 -0.034 0.000 2.152 154 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 154 K C 0.980 177.569 176.600 -0.018 0.000 1.048 154 K CA 2.098 58.371 56.287 -0.024 0.000 0.933 154 K CB 0.006 32.494 32.500 -0.019 0.000 0.721 154 K HN 0.600 nan 8.250 nan 0.000 0.447 155 D N -1.491 118.899 120.400 -0.017 0.000 2.348 155 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 155 D C 1.144 177.437 176.300 -0.012 0.000 0.970 155 D CA 1.139 55.131 54.000 -0.012 0.000 0.889 155 D CB 0.035 40.829 40.800 -0.010 0.000 0.912 155 D HN 0.403 nan 8.370 nan 0.000 0.524 156 G N -1.014 107.777 108.800 -0.016 0.000 2.184 156 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.206 156 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.206 156 G C 0.266 175.157 174.900 -0.014 0.000 0.995 156 G CA 0.079 45.171 45.100 -0.014 0.000 0.651 156 G HN 0.417 nan 8.290 nan 0.000 0.511 157 T N 1.650 116.196 114.554 -0.015 0.000 2.817 157 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 157 T C 0.777 175.467 174.700 -0.017 0.000 0.958 157 T CA 0.357 62.450 62.100 -0.011 0.000 1.157 157 T CB 1.041 69.904 68.868 -0.008 0.000 0.898 157 T HN 0.294 nan 8.240 nan 0.000 0.536 158 I N 4.699 125.262 120.570 -0.011 0.000 2.301 158 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 158 I C 0.422 176.535 176.117 -0.007 0.000 1.046 158 I CA -0.703 60.588 61.300 -0.016 0.000 1.282 158 I CB 0.810 38.804 38.000 -0.011 0.000 1.409 158 I HN 0.390 nan 8.210 nan 0.000 0.484 159 V N 4.502 124.405 119.914 -0.018 0.000 2.472 159 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 159 V C -0.197 175.893 176.094 -0.007 0.000 1.037 159 V CA -0.725 61.583 62.300 0.013 0.000 0.908 159 V CB 1.476 33.317 31.823 0.030 0.000 0.985 159 V HN 0.573 nan 8.190 nan 0.000 0.454 160 N N 3.339 122.062 118.700 0.040 0.000 2.438 160 N HA 0.587 5.327 4.740 -0.000 0.000 0.282 160 N C -0.790 174.751 175.510 0.052 0.000 1.037 160 N CA -0.280 52.783 53.050 0.022 0.000 0.942 160 N CB 2.053 40.556 38.487 0.027 0.000 1.136 160 N HN 0.664 nan 8.380 nan 0.000 0.481 161 V N 1.060 120.957 119.914 -0.028 0.000 2.495 161 V HA 0.425 4.545 4.120 -0.000 0.000 0.298 161 V C -0.219 175.829 176.094 -0.077 0.000 1.031 161 V CA -0.693 61.586 62.300 -0.035 0.000 0.871 161 V CB 1.774 33.483 31.823 -0.191 0.000 0.988 161 V HN 0.836 nan 8.190 nan 0.000 0.432 162 C N 5.935 125.193 119.300 -0.070 0.000 3.309 162 C HA 0.601 5.061 4.460 -0.000 0.000 0.335 162 C C -0.823 174.095 174.990 -0.121 0.000 1.018 162 C CA -0.215 58.647 59.018 -0.261 0.000 1.326 162 C CB -0.355 27.229 27.740 -0.260 0.000 1.752 162 C HN 0.685 nan 8.230 nan 0.000 0.567 163 V N 4.350 124.232 119.914 -0.053 0.000 2.513 163 V HA 0.872 4.992 4.120 -0.000 0.000 0.299 163 V C 1.108 177.298 176.094 0.160 0.000 1.035 163 V CA 0.810 63.173 62.300 0.106 0.000 0.889 163 V CB 1.466 33.444 31.823 0.259 0.000 0.988 163 V HN 1.237 nan 8.190 nan 0.000 0.440 164 G N 3.009 111.891 108.800 0.137 0.000 2.179 164 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 164 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 164 G C 0.546 175.503 174.900 0.095 0.000 0.990 164 G CA 0.235 45.416 45.100 0.135 0.000 0.646 164 G HN 0.588 nan 8.290 nan 0.000 0.517 165 E N 0.695 120.932 120.200 0.062 0.000 2.099 165 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 165 E C 0.688 177.314 176.600 0.044 0.000 0.962 165 E CA 0.239 56.676 56.400 0.062 0.000 0.826 165 E CB -0.052 29.676 29.700 0.047 0.000 0.788 165 E HN 0.545 nan 8.360 nan 0.000 0.461 166 D N 2.060 122.477 120.400 0.028 0.000 2.399 166 D HA -0.033 4.607 4.640 -0.000 0.000 0.241 166 D C 0.494 176.808 176.300 0.023 0.000 1.133 166 D CA 0.133 54.146 54.000 0.022 0.000 0.890 166 D CB 0.790 41.598 40.800 0.013 0.000 1.201 166 D HN -0.027 nan 8.370 nan 0.000 0.432 167 D N 0.969 121.382 120.400 0.022 0.000 2.389 167 D HA -0.113 4.527 4.640 -0.000 0.000 0.221 167 D C 0.722 177.027 176.300 0.009 0.000 0.974 167 D CA 0.789 54.800 54.000 0.019 0.000 0.923 167 D CB 0.266 41.078 40.800 0.019 0.000 0.892 167 D HN 0.316 nan 8.370 nan 0.000 0.518 168 N N 0.526 119.230 118.700 0.006 0.000 2.184 168 N HA -0.005 4.735 4.740 -0.000 0.000 0.206 168 N C -0.172 175.336 175.510 -0.005 0.000 1.151 168 N CA -0.048 53.001 53.050 -0.001 0.000 0.878 168 N CB 1.060 39.546 38.487 -0.001 0.000 1.014 168 N HN 0.115 nan 8.380 nan 0.000 0.512 169 D N 2.187 122.588 120.400 0.003 0.000 2.264 169 D HA 0.217 4.857 4.640 -0.000 0.000 0.249 169 D C -1.785 174.502 176.300 -0.023 0.000 1.070 169 D CA -0.971 53.032 54.000 0.006 0.000 0.912 169 D CB 1.482 42.301 40.800 0.033 0.000 1.193 169 D HN 0.100 nan 8.370 nan 0.000 0.427 170 P HA 0.113 nan 4.420 nan 0.000 0.274 170 P C -0.357 176.795 177.300 -0.247 0.000 1.256 170 P CA -0.394 62.602 63.100 -0.173 0.000 0.795 170 P CB 0.869 32.432 31.700 -0.228 0.000 1.038 171 V N -3.047 116.635 119.914 -0.386 0.000 3.158 171 V HA 0.755 4.875 4.120 -0.000 0.000 0.315 171 V C -0.632 175.036 176.094 -0.709 0.000 1.148 171 V CA -0.808 61.302 62.300 -0.316 0.000 1.042 171 V CB 1.354 33.128 31.823 -0.081 0.000 1.101 171 V HN 0.388 nan 8.190 nan 0.000 0.448 172 F N -0.867 119.107 119.950 0.041 0.000 2.675 172 F HA 1.017 5.544 4.527 -0.000 0.000 0.324 172 F C 0.601 176.432 175.800 0.052 0.000 1.106 172 F CA 0.008 58.033 58.000 0.042 0.000 0.970 172 F CB 2.208 41.234 39.000 0.043 0.000 1.385 172 F HN 1.085 nan 8.300 nan 0.000 0.489 173 G N -0.350 108.606 108.800 0.260 0.000 2.466 173 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 173 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 173 G C -2.542 172.449 174.900 0.152 0.000 1.460 173 G CA -0.726 44.482 45.100 0.180 0.000 0.791 173 G HN 0.495 nan 8.290 nan 0.000 0.505 174 V N 1.287 121.287 119.914 0.143 0.000 2.427 174 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 174 V C 0.903 177.054 176.094 0.095 0.000 1.034 174 V CA -0.194 62.179 62.300 0.121 0.000 0.893 174 V CB 1.192 33.100 31.823 0.141 0.000 0.982 174 V HN 1.143 nan 8.190 nan 0.000 0.452 175 S N 2.878 118.623 115.700 0.075 0.000 2.645 175 S HA 0.640 5.110 4.470 -0.000 0.000 0.266 175 S C -0.688 173.944 174.600 0.053 0.000 1.258 175 S CA -0.556 57.679 58.200 0.059 0.000 0.990 175 S CB 1.650 64.880 63.200 0.049 0.000 0.967 175 S HN 0.818 nan 8.310 nan 0.000 0.556 176 D N -0.538 119.888 120.400 0.043 0.000 2.931 176 D HA 0.323 4.963 4.640 -0.000 0.000 0.215 176 D C -0.327 175.989 176.300 0.027 0.000 1.297 176 D CA -0.614 53.406 54.000 0.035 0.000 0.892 176 D CB 0.842 41.665 40.800 0.038 0.000 1.642 176 D HN 0.660 nan 8.370 nan 0.000 0.560 177 I N 2.425 123.009 120.570 0.023 0.000 3.017 177 I HA -0.031 4.139 4.170 -0.000 0.000 0.310 177 I C 1.039 177.166 176.117 0.018 0.000 1.220 177 I CA -0.116 61.198 61.300 0.023 0.000 1.450 177 I CB -0.177 37.834 38.000 0.019 0.000 1.317 177 I HN 0.339 nan 8.210 nan 0.000 0.570 178 L N 4.975 126.216 121.223 0.030 0.000 2.467 178 L HA 0.197 4.537 4.340 -0.000 0.000 0.270 178 L C 1.488 178.336 176.870 -0.037 0.000 1.205 178 L CA -0.903 53.946 54.840 0.015 0.000 0.828 178 L CB 0.734 42.853 42.059 0.100 0.000 1.101 178 L HN 0.668 nan 8.230 nan 0.000 0.479 179 V N -0.977 118.849 119.914 -0.146 0.000 2.568 179 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 179 V C 2.245 178.247 176.094 -0.154 0.000 1.072 179 V CA 1.733 63.929 62.300 -0.172 0.000 1.084 179 V CB -1.485 30.195 31.823 -0.239 0.000 0.676 179 V HN 0.973 nan 8.190 nan 0.000 0.469 180 H N 0.370 119.446 119.070 0.009 0.000 2.422 180 H HA 0.008 4.564 4.556 -0.000 0.000 0.298 180 H C 1.563 176.896 175.328 0.007 0.000 1.098 180 H CA 2.041 58.093 56.048 0.007 0.000 1.315 180 H CB 0.073 29.839 29.762 0.007 0.000 1.382 180 H HN 0.463 nan 8.280 nan 0.000 0.523 181 L N -0.478 120.810 121.223 0.109 0.000 3.069 181 L HA 0.304 4.643 4.340 -0.000 0.000 0.271 181 L C 1.784 178.674 176.870 0.033 0.000 1.201 181 L CA 0.167 55.045 54.840 0.065 0.000 1.015 181 L CB 0.395 42.491 42.059 0.061 0.000 1.371 181 L HN 0.045 nan 8.230 nan 0.000 0.574 182 A N -1.278 121.553 122.820 0.017 0.000 2.259 182 A HA 0.027 4.347 4.320 -0.000 0.000 0.208 182 A C 2.285 179.871 177.584 0.004 0.000 1.201 182 A CA 0.977 53.017 52.037 0.005 0.000 0.824 182 A CB -0.254 18.741 19.000 -0.008 0.000 0.838 182 A HN 0.295 nan 8.150 nan 0.000 0.485 183 S N 0.387 116.093 115.700 0.010 0.000 2.368 183 S HA -0.276 4.194 4.470 -0.000 0.000 0.226 183 S C 1.815 176.419 174.600 0.007 0.000 1.044 183 S CA 2.085 60.291 58.200 0.009 0.000 1.062 183 S CB -0.296 62.914 63.200 0.015 0.000 0.931 183 S HN 0.702 nan 8.310 nan 0.000 0.440 184 E N 0.326 120.530 120.200 0.008 0.000 2.333 184 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 184 E C 1.100 177.701 176.600 0.001 0.000 1.007 184 E CA 0.397 56.800 56.400 0.005 0.000 0.845 184 E CB 0.016 29.719 29.700 0.005 0.000 0.766 184 E HN 0.609 nan 8.360 nan 0.000 0.507 185 Q N 1.099 120.900 119.800 0.001 0.000 2.835 185 Q HA 0.123 4.463 4.340 -0.000 0.000 0.235 185 Q C 0.547 176.547 176.000 -0.000 0.000 1.313 185 Q CA -0.217 55.585 55.803 -0.002 0.000 1.053 185 Q CB 0.171 28.908 28.738 -0.002 0.000 1.443 185 Q HN 0.395 nan 8.270 nan 0.000 0.576 186 L N -0.131 121.092 121.223 0.000 0.000 2.885 186 L HA 0.533 4.873 4.340 -0.000 0.000 0.251 186 L C 0.279 177.150 176.870 0.002 0.000 1.071 186 L CA -0.422 54.419 54.840 0.002 0.000 0.956 186 L CB 0.197 42.258 42.059 0.003 0.000 1.483 186 L HN 0.193 nan 8.230 nan 0.000 0.525 187 E N 3.135 123.334 120.200 -0.000 0.000 2.465 187 E HA 0.061 4.410 4.350 -0.000 0.000 0.260 187 E C -0.510 176.090 176.600 -0.000 0.000 0.980 187 E CA 0.319 56.719 56.400 -0.001 0.000 0.927 187 E CB 0.250 29.948 29.700 -0.003 0.000 0.934 187 E HN 0.110 nan 8.360 nan 0.000 0.459 188 K N 3.512 123.914 120.400 0.003 0.000 5.135 188 K HA -0.278 4.042 4.320 -0.000 0.000 0.556 188 K C 0.537 177.142 176.600 0.008 0.000 1.469 188 K CA 1.080 57.370 56.287 0.005 0.000 1.255 188 K CB -0.297 32.205 32.500 0.003 0.000 1.862 188 K HN 0.757 nan 8.250 nan 0.000 0.289 189 K N 2.329 122.737 120.400 0.012 0.000 2.209 189 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 189 K C 1.961 178.577 176.600 0.026 0.000 1.048 189 K CA 1.390 57.688 56.287 0.018 0.000 0.940 189 K CB -0.045 32.466 32.500 0.018 0.000 0.729 189 K HN 0.609 nan 8.250 nan 0.000 0.451 190 A N 0.273 123.105 122.820 0.021 0.000 1.985 190 A HA -0.157 4.163 4.320 -0.000 0.000 0.223 190 A C 0.688 178.304 177.584 0.052 0.000 1.189 190 A CA 1.991 54.045 52.037 0.028 0.000 0.658 190 A CB -0.236 18.776 19.000 0.019 0.000 0.820 190 A HN 0.284 nan 8.150 nan 0.000 0.464 191 S N -3.057 112.661 115.700 0.031 0.000 2.354 191 S HA 0.372 4.842 4.470 -0.000 0.000 0.306 191 S C -0.343 174.236 174.600 -0.035 0.000 0.900 191 S CA -0.343 57.863 58.200 0.010 0.000 0.921 191 S CB 0.961 64.158 63.200 -0.004 0.000 1.209 191 S HN 0.367 nan 8.310 nan 0.000 0.433 192 K N 2.091 122.468 120.400 -0.038 0.000 2.533 192 K HA 0.497 4.817 4.320 -0.000 0.000 0.202 192 K C -1.057 175.503 176.600 -0.066 0.000 1.096 192 K CA 0.291 56.550 56.287 -0.045 0.000 1.056 192 K CB 1.043 33.532 32.500 -0.018 0.000 0.890 192 K HN 0.362 nan 8.250 nan 0.000 0.552 193 V N 1.861 121.707 119.914 -0.112 0.000 2.555 193 V HA 0.413 4.533 4.120 -0.000 0.000 0.283 193 V C -0.350 175.496 176.094 -0.414 0.000 1.020 193 V CA -0.475 61.737 62.300 -0.146 0.000 0.883 193 V CB 1.457 33.261 31.823 -0.032 0.000 1.030 193 V HN 0.243 nan 8.190 nan 0.000 0.448 194 I N 1.679 121.964 120.570 -0.476 0.000 4.845 194 I HA 0.166 4.336 4.170 -0.000 0.000 0.376 194 I C 1.387 177.207 176.117 -0.495 0.000 1.188 194 I CA 0.080 60.872 61.300 -0.846 0.000 1.390 194 I CB 0.462 38.018 38.000 -0.740 0.000 1.939 194 I HN 0.761 nan 8.210 nan 0.000 0.641 195 E N 1.675 121.713 120.200 -0.270 0.000 2.665 195 E HA -0.050 4.300 4.350 -0.000 0.000 0.272 195 E C 0.455 176.983 176.600 -0.121 0.000 1.429 195 E CA 0.945 57.252 56.400 -0.155 0.000 1.219 195 E CB 0.227 29.873 29.700 -0.090 0.000 0.952 195 E HN 0.202 nan 8.360 nan 0.000 0.556 196 G N 0.178 108.940 108.800 -0.064 0.000 4.658 196 G HA2 0.109 4.069 3.960 -0.000 0.000 0.279 196 G HA3 0.109 4.069 3.960 -0.000 0.000 0.279 196 G C -0.601 174.305 174.900 0.011 0.000 0.997 196 G CA -0.362 44.724 45.100 -0.023 0.000 0.765 196 G HN 0.381 nan 8.290 nan 0.000 0.442 197 E N 1.412 121.624 120.200 0.020 0.000 4.170 197 E HA 0.200 4.550 4.350 -0.000 0.000 0.215 197 E C -1.172 175.522 176.600 0.157 0.000 1.119 197 E CA -0.480 55.967 56.400 0.079 0.000 1.396 197 E CB 0.226 29.900 29.700 -0.044 0.000 1.182 197 E HN 0.465 nan 8.360 nan 0.000 0.438 198 D N -0.170 120.300 120.400 0.117 0.000 2.592 198 D HA 0.565 5.205 4.640 -0.000 0.000 0.259 198 D C 0.246 176.602 176.300 0.094 0.000 1.144 198 D CA -1.301 52.760 54.000 0.101 0.000 1.080 198 D CB 0.876 41.718 40.800 0.071 0.000 1.225 198 D HN -0.048 nan 8.370 nan 0.000 0.619 199 L N 0.839 122.113 121.223 0.085 0.000 2.492 199 L HA -0.106 4.234 4.340 -0.000 0.000 0.668 199 L C -1.418 175.485 176.870 0.055 0.000 1.022 199 L CA -0.272 54.620 54.840 0.086 0.000 1.371 199 L CB -1.732 40.375 42.059 0.080 0.000 2.041 199 L HN 0.806 nan 8.230 nan 0.000 0.953 200 N N 5.375 124.113 118.700 0.065 0.000 2.499 200 N HA 0.462 5.202 4.740 -0.000 0.000 0.281 200 N C 1.125 176.715 175.510 0.134 0.000 1.098 200 N CA -0.230 52.839 53.050 0.031 0.000 0.979 200 N CB 1.113 39.605 38.487 0.008 0.000 1.121 200 N HN 0.791 nan 8.380 nan 0.000 0.466 201 I N -1.207 119.437 120.570 0.123 0.000 3.956 201 I HA 0.329 4.499 4.170 -0.000 0.000 0.333 201 I C -0.110 176.114 176.117 0.178 0.000 1.302 201 I CA -0.393 61.081 61.300 0.291 0.000 1.122 201 I CB -0.191 37.949 38.000 0.235 0.000 1.013 201 I HN 0.485 nan 8.210 nan 0.000 0.405 202 L N -0.820 120.445 121.223 0.070 0.000 2.735 202 L HA 0.604 4.944 4.340 -0.000 0.000 0.258 202 L C -1.667 175.209 176.870 0.010 0.000 0.920 202 L CA -0.725 54.137 54.840 0.037 0.000 0.958 202 L CB 1.380 43.467 42.059 0.047 0.000 1.499 202 L HN -0.031 nan 8.230 nan 0.000 0.441 203 I N 1.728 122.301 120.570 0.005 0.000 3.501 203 I HA 0.907 5.077 4.170 -0.000 0.000 0.297 203 I C 1.669 177.789 176.117 0.005 0.000 1.199 203 I CA 1.068 62.369 61.300 0.001 0.000 0.987 203 I CB 1.708 39.708 38.000 -0.001 0.000 1.365 203 I HN 0.983 nan 8.210 nan 0.000 0.574 204 G N 0.973 109.776 108.800 0.005 0.000 3.318 204 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.519 204 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.519 204 G C 0.593 175.501 174.900 0.012 0.000 0.920 204 G CA 1.094 46.199 45.100 0.009 0.000 0.758 204 G HN 1.153 nan 8.290 nan 0.000 1.160 205 S N -0.597 115.109 115.700 0.010 0.000 3.348 205 S HA -0.225 4.245 4.470 -0.000 0.000 0.366 205 S C 0.289 174.900 174.600 0.019 0.000 0.953 205 S CA 1.032 59.239 58.200 0.012 0.000 1.255 205 S CB -1.238 61.968 63.200 0.009 0.000 0.906 205 S HN 1.256 nan 8.310 nan 0.000 0.495 206 I N 1.167 121.751 120.570 0.023 0.000 2.355 206 I HA 0.618 4.788 4.170 -0.000 0.000 0.288 206 I C -2.278 173.861 176.117 0.036 0.000 0.999 206 I CA -1.796 59.524 61.300 0.033 0.000 1.163 206 I CB 2.067 40.085 38.000 0.029 0.000 1.316 206 I HN 0.079 nan 8.210 nan 0.000 0.454 207 P HA 0.261 nan 4.420 nan 0.000 0.297 207 P C -1.555 175.783 177.300 0.064 0.000 1.136 207 P CA -0.360 62.781 63.100 0.070 0.000 0.704 207 P CB 1.288 33.056 31.700 0.113 0.000 1.779 208 L N 1.357 122.644 121.223 0.106 0.000 2.257 208 L HA 0.432 4.772 4.340 -0.000 0.000 0.290 208 L C 0.342 177.271 176.870 0.097 0.000 1.044 208 L CA -0.056 54.825 54.840 0.068 0.000 0.810 208 L CB -0.288 41.760 42.059 -0.018 0.000 1.193 208 L HN 0.263 nan 8.230 nan 0.000 0.425 209 K N 2.564 122.997 120.400 0.055 0.000 3.185 209 K HA -0.266 4.054 4.320 -0.000 0.000 0.298 209 K C 0.015 176.644 176.600 0.049 0.000 1.178 209 K CA 1.152 57.467 56.287 0.048 0.000 0.882 209 K CB -1.905 30.626 32.500 0.051 0.000 1.218 209 K HN 0.952 nan 8.250 nan 0.000 0.454 210 D N -1.702 118.733 120.400 0.058 0.000 2.701 210 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 210 D C 0.663 176.985 176.300 0.038 0.000 1.155 210 D CA 1.531 55.560 54.000 0.047 0.000 0.649 210 D CB -1.782 39.037 40.800 0.031 0.000 1.050 210 D HN 0.605 nan 8.370 nan 0.000 0.425 211 G N 0.215 109.044 108.800 0.048 0.000 3.574 211 G HA2 0.202 4.162 3.960 -0.000 0.000 0.262 211 G HA3 0.202 4.162 3.960 -0.000 0.000 0.262 211 G C 0.719 175.612 174.900 -0.013 0.000 1.231 211 G CA -0.056 45.056 45.100 0.021 0.000 1.608 211 G HN 0.171 nan 8.290 nan 0.000 0.628 212 E N 0.460 120.656 120.200 -0.006 0.000 3.454 212 E HA -0.281 4.069 4.350 -0.000 0.000 0.262 212 E C 0.341 176.910 176.600 -0.051 0.000 1.466 212 E CA 1.410 57.798 56.400 -0.021 0.000 2.118 212 E CB -0.806 28.880 29.700 -0.023 0.000 2.041 212 E HN 0.743 nan 8.360 nan 0.000 0.490 213 E N 0.500 120.663 120.200 -0.060 0.000 6.890 213 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 213 E C 0.421 176.995 176.600 -0.044 0.000 1.108 213 E CA 0.909 57.258 56.400 -0.085 0.000 1.547 213 E CB -0.358 29.221 29.700 -0.202 0.000 0.935 213 E HN 0.454 nan 8.360 nan 0.000 0.290 214 K N 1.952 122.340 120.400 -0.021 0.000 2.054 214 K HA -0.294 4.026 4.320 -0.000 0.000 0.227 214 K C 0.784 177.392 176.600 0.014 0.000 1.019 214 K CA 2.559 58.846 56.287 0.000 0.000 0.978 214 K CB -0.372 32.131 32.500 0.005 0.000 0.782 214 K HN 0.635 nan 8.250 nan 0.000 0.454 215 Q N 1.278 121.090 119.800 0.021 0.000 3.107 215 Q HA 0.035 4.375 4.340 -0.000 0.000 0.268 215 Q C 0.603 176.645 176.000 0.070 0.000 1.382 215 Q CA 0.090 55.921 55.803 0.046 0.000 0.927 215 Q CB 0.073 28.847 28.738 0.060 0.000 1.755 215 Q HN 0.262 nan 8.270 nan 0.000 0.545 216 K N 0.040 120.476 120.400 0.060 0.000 2.001 216 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 216 K C 1.830 178.490 176.600 0.100 0.000 1.048 216 K CA 1.057 57.397 56.287 0.089 0.000 0.932 216 K CB 0.099 32.635 32.500 0.059 0.000 0.715 216 K HN 0.205 nan 8.250 nan 0.000 0.437 217 V N 2.246 122.196 119.914 0.060 0.000 2.324 217 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 217 V C 2.404 178.526 176.094 0.047 0.000 1.060 217 V CA 1.855 64.180 62.300 0.042 0.000 1.042 217 V CB -0.466 31.368 31.823 0.019 0.000 0.650 217 V HN 0.370 nan 8.190 nan 0.000 0.450 218 K N -0.293 120.140 120.400 0.056 0.000 1.973 218 K HA -0.286 4.034 4.320 -0.000 0.000 0.212 218 K C 2.319 178.978 176.600 0.098 0.000 1.047 218 K CA 2.158 58.480 56.287 0.060 0.000 0.937 218 K CB -0.417 32.123 32.500 0.067 0.000 0.721 218 K HN 0.561 nan 8.250 nan 0.000 0.440 219 H N 0.759 119.847 119.070 0.032 0.000 2.362 219 H HA -0.204 4.352 4.556 -0.000 0.000 0.294 219 H C 1.892 177.242 175.328 0.037 0.000 1.113 219 H CA 2.476 58.546 56.048 0.036 0.000 1.253 219 H CB -0.458 29.321 29.762 0.029 0.000 1.363 219 H HN 0.426 nan 8.280 nan 0.000 0.494 220 N N -0.450 118.252 118.700 0.004 0.000 2.084 220 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 220 N C 1.917 177.402 175.510 -0.042 0.000 1.030 220 N CA 1.407 54.429 53.050 -0.047 0.000 0.849 220 N CB -0.429 38.067 38.487 0.014 0.000 1.012 220 N HN 0.387 nan 8.380 nan 0.000 0.423 221 I N -0.020 120.553 120.570 0.003 0.000 2.286 221 I HA -0.121 4.048 4.170 -0.000 0.000 0.248 221 I C 2.127 178.267 176.117 0.039 0.000 1.115 221 I CA 0.969 62.288 61.300 0.033 0.000 1.392 221 I CB -0.428 37.603 38.000 0.052 0.000 1.065 221 I HN 0.284 nan 8.210 nan 0.000 0.418 222 M N 0.511 120.125 119.600 0.023 0.000 2.117 222 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 222 M C 2.205 178.496 176.300 -0.015 0.000 1.065 222 M CA 1.781 57.105 55.300 0.039 0.000 1.114 222 M CB -0.721 31.905 32.600 0.043 0.000 1.361 222 M HN 0.140 nan 8.290 nan 0.000 0.408 223 K N 0.335 120.673 120.400 -0.103 0.000 2.057 223 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 223 K C 1.890 178.467 176.600 -0.037 0.000 1.049 223 K CA 1.854 58.077 56.287 -0.108 0.000 0.931 223 K CB -0.654 31.731 32.500 -0.193 0.000 0.714 223 K HN 0.502 nan 8.250 nan 0.000 0.440 224 I N 1.060 121.621 120.570 -0.016 0.000 2.226 224 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 224 I C 2.295 178.442 176.117 0.051 0.000 1.100 224 I CA 0.658 61.967 61.300 0.014 0.000 1.374 224 I CB -0.159 37.859 38.000 0.031 0.000 1.057 224 I HN 0.090 nan 8.210 nan 0.000 0.413 225 L N 0.833 122.109 121.223 0.087 0.000 2.376 225 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 225 L C 1.990 178.949 176.870 0.149 0.000 1.133 225 L CA 1.419 56.359 54.840 0.166 0.000 0.816 225 L CB -0.773 41.386 42.059 0.166 0.000 0.933 225 L HN 0.258 nan 8.230 nan 0.000 0.449 226 N N -0.586 118.151 118.700 0.061 0.000 2.207 226 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 226 N C 1.706 177.225 175.510 0.015 0.000 1.020 226 N CA 1.140 54.211 53.050 0.033 0.000 0.858 226 N CB 0.117 38.604 38.487 -0.001 0.000 0.991 226 N HN 0.329 nan 8.380 nan 0.000 0.427 227 E N 0.100 120.295 120.200 -0.007 0.000 2.038 227 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 227 E C 0.183 176.736 176.600 -0.079 0.000 1.000 227 E CA 1.051 57.429 56.400 -0.036 0.000 0.803 227 E CB -0.012 29.665 29.700 -0.039 0.000 0.750 227 E HN 0.386 nan 8.360 nan 0.000 0.448 228 K N -0.030 120.291 120.400 -0.132 0.000 2.168 228 K HA 0.185 4.505 4.320 -0.000 0.000 0.258 228 K C -0.333 176.088 176.600 -0.298 0.000 1.010 228 K CA -0.225 55.834 56.287 -0.379 0.000 0.929 228 K CB 0.524 32.637 32.500 -0.645 0.000 0.998 228 K HN 0.038 nan 8.250 nan 0.000 0.479 229 Y N -0.276 120.004 120.300 -0.033 0.000 2.896 229 Y HA -0.440 4.110 4.550 -0.000 0.000 0.466 229 Y C 0.707 176.578 175.900 -0.049 0.000 1.196 229 Y CA 1.130 59.202 58.100 -0.046 0.000 2.514 229 Y CB -0.777 37.645 38.460 -0.064 0.000 1.231 229 Y HN 0.777 nan 8.280 nan 0.000 0.632 230 D N -0.317 120.170 120.400 0.144 0.000 4.356 230 D HA 0.178 4.818 4.640 -0.000 0.000 0.212 230 D C -0.852 175.447 176.300 -0.001 0.000 1.367 230 D CA 0.517 54.543 54.000 0.042 0.000 0.791 230 D CB -0.855 39.957 40.800 0.021 0.000 1.503 230 D HN 0.608 nan 8.370 nan 0.000 0.800 231 I N -1.326 119.229 120.570 -0.025 0.000 3.078 231 I HA 0.760 4.930 4.170 -0.000 0.000 0.318 231 I C 0.523 176.578 176.117 -0.103 0.000 1.016 231 I CA -0.573 60.653 61.300 -0.124 0.000 1.130 231 I CB 1.555 39.382 38.000 -0.288 0.000 1.397 231 I HN 0.034 nan 8.210 nan 0.000 0.570 232 S N -0.115 115.504 115.700 -0.134 0.000 2.745 232 S HA 0.338 4.808 4.470 -0.000 0.000 0.306 232 S C 0.553 175.118 174.600 -0.059 0.000 1.137 232 S CA -0.696 57.469 58.200 -0.060 0.000 0.900 232 S CB 1.650 64.834 63.200 -0.026 0.000 1.176 232 S HN 0.777 nan 8.310 nan 0.000 0.520 233 E N 0.464 120.700 120.200 0.060 0.000 2.160 233 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 233 E C 1.002 177.728 176.600 0.209 0.000 0.991 233 E CA 0.983 57.501 56.400 0.197 0.000 0.810 233 E CB -0.015 29.790 29.700 0.175 0.000 0.742 233 E HN 0.721 nan 8.360 nan 0.000 0.466 234 E N -0.508 119.739 120.200 0.077 0.000 4.471 234 E HA -0.116 4.234 4.350 -0.000 0.000 0.438 234 E C 0.306 176.887 176.600 -0.032 0.000 1.497 234 E CA 0.415 56.849 56.400 0.057 0.000 2.657 234 E CB 0.405 30.118 29.700 0.022 0.000 1.488 234 E HN -0.058 nan 8.360 nan 0.000 0.743 235 D N -1.704 118.663 120.400 -0.054 0.000 2.845 235 D HA -0.273 4.367 4.640 -0.000 0.000 0.167 235 D C 1.131 177.354 176.300 -0.128 0.000 1.672 235 D CA 1.976 55.894 54.000 -0.136 0.000 1.924 235 D CB -1.510 39.136 40.800 -0.257 0.000 1.372 235 D HN 0.416 nan 8.370 nan 0.000 0.423 236 F N 0.962 120.888 119.950 -0.040 0.000 2.216 236 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 236 F C 2.592 178.366 175.800 -0.044 0.000 1.085 236 F CA 1.044 59.015 58.000 -0.048 0.000 1.326 236 F CB -0.035 38.944 39.000 -0.037 0.000 1.027 236 F HN -0.002 nan 8.300 nan 0.000 0.497 237 V N -0.632 119.367 119.914 0.141 0.000 2.332 237 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 237 V C 1.634 177.744 176.094 0.027 0.000 1.055 237 V CA 2.040 64.380 62.300 0.066 0.000 1.038 237 V CB -0.854 30.993 31.823 0.040 0.000 0.651 237 V HN 0.434 nan 8.190 nan 0.000 0.450 238 S N -0.806 114.898 115.700 0.006 0.000 2.481 238 S HA 0.714 5.184 4.470 -0.000 0.000 0.243 238 S C -0.007 174.576 174.600 -0.029 0.000 1.152 238 S CA 0.052 58.242 58.200 -0.017 0.000 1.168 238 S CB 0.373 63.556 63.200 -0.027 0.000 0.835 238 S HN 0.505 nan 8.310 nan 0.000 0.474 239 A N 0.837 123.654 122.820 -0.005 0.000 2.312 239 A HA 0.864 5.184 4.320 -0.000 0.000 0.310 239 A C -0.422 177.154 177.584 -0.013 0.000 1.139 239 A CA -0.723 51.306 52.037 -0.013 0.000 0.886 239 A CB 1.002 20.028 19.000 0.044 0.000 1.350 239 A HN 0.357 nan 8.150 nan 0.000 0.479 240 E N 0.586 120.772 120.200 -0.023 0.000 2.795 240 E HA 0.449 4.799 4.350 -0.000 0.000 0.226 240 E C -1.080 175.499 176.600 -0.034 0.000 1.088 240 E CA -0.617 55.759 56.400 -0.039 0.000 0.812 240 E CB -0.122 29.549 29.700 -0.049 0.000 1.328 240 E HN 0.534 nan 8.360 nan 0.000 0.410 241 L N 1.345 122.549 121.223 -0.032 0.000 2.653 241 L HA 0.251 4.591 4.340 -0.000 0.000 0.288 241 L C -0.113 176.729 176.870 -0.047 0.000 1.243 241 L CA 0.714 55.532 54.840 -0.037 0.000 0.906 241 L CB 0.031 42.060 42.059 -0.050 0.000 1.154 241 L HN 0.295 nan 8.230 nan 0.000 0.498 242 E N 3.781 123.964 120.200 -0.028 0.000 2.640 242 E HA 0.374 4.724 4.350 -0.000 0.000 0.360 242 E C -1.450 175.158 176.600 0.013 0.000 1.014 242 E CA -0.282 56.112 56.400 -0.009 0.000 0.757 242 E CB 1.249 30.962 29.700 0.023 0.000 1.565 242 E HN 0.557 nan 8.360 nan 0.000 0.381 243 I N 2.162 122.738 120.570 0.010 0.000 2.339 243 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 243 I C -0.172 175.984 176.117 0.065 0.000 0.994 243 I CA -0.809 60.516 61.300 0.043 0.000 1.191 243 I CB 1.749 39.784 38.000 0.059 0.000 1.343 243 I HN 0.112 nan 8.210 nan 0.000 0.458 244 V N 7.823 127.727 119.914 -0.016 0.000 3.049 244 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 244 V C -2.337 173.576 176.094 -0.302 0.000 1.148 244 V CA -1.769 60.367 62.300 -0.275 0.000 0.990 244 V CB 2.970 34.423 31.823 -0.616 0.000 1.039 244 V HN 0.544 nan 8.190 nan 0.000 0.430 245 P HA 0.181 nan 4.420 nan 0.000 0.266 245 P C -0.737 176.417 177.300 -0.243 0.000 1.195 245 P CA 0.188 63.046 63.100 -0.403 0.000 0.768 245 P CB 0.804 32.081 31.700 -0.704 0.000 0.838 246 A N 2.533 125.349 122.820 -0.006 0.000 2.286 246 A HA 0.736 5.056 4.320 -0.000 0.000 0.286 246 A C 0.610 178.304 177.584 0.182 0.000 1.097 246 A CA 0.204 52.289 52.037 0.080 0.000 0.821 246 A CB -0.099 18.972 19.000 0.118 0.000 1.076 246 A HN 0.882 nan 8.150 nan 0.000 0.490 247 G N 0.589 109.488 108.800 0.165 0.000 2.640 247 G HA2 0.085 4.045 3.960 -0.000 0.000 0.686 247 G HA3 0.085 4.045 3.960 -0.000 0.000 0.686 247 G C -0.808 174.222 174.900 0.217 0.000 1.229 247 G CA -0.568 44.680 45.100 0.246 0.000 0.796 247 G HN 0.872 nan 8.290 nan 0.000 0.654 248 K N 0.731 121.227 120.400 0.159 0.000 2.168 248 K HA 0.687 5.007 4.320 -0.000 0.000 0.258 248 K C 0.953 177.639 176.600 0.143 0.000 1.010 248 K CA 0.064 56.383 56.287 0.052 0.000 0.929 248 K CB 1.082 33.567 32.500 -0.026 0.000 0.998 248 K HN 1.187 nan 8.250 nan 0.000 0.479 249 A N 2.136 124.942 122.820 -0.024 0.000 2.425 249 A HA 0.213 4.533 4.320 -0.000 0.000 0.242 249 A C -0.058 177.685 177.584 0.264 0.000 1.077 249 A CA -0.030 52.088 52.037 0.135 0.000 0.781 249 A CB 0.318 19.296 19.000 -0.036 0.000 1.020 249 A HN 0.589 nan 8.150 nan 0.000 0.494 250 R N 0.232 121.047 120.500 0.526 0.000 2.905 250 R HA 0.344 4.684 4.340 -0.000 0.000 0.260 250 R C -1.478 175.099 176.300 0.462 0.000 1.086 250 R CA -0.932 55.526 56.100 0.596 0.000 0.978 250 R CB 0.895 31.364 30.300 0.282 0.000 1.215 250 R HN 0.754 nan 8.270 nan 0.000 0.480 251 D N 1.310 121.831 120.400 0.201 0.000 2.348 251 D HA 0.100 4.739 4.640 -0.000 0.000 0.253 251 D C -0.817 175.552 176.300 0.115 0.000 1.161 251 D CA 0.421 54.462 54.000 0.069 0.000 0.876 251 D CB 0.491 41.255 40.800 -0.060 0.000 1.160 251 D HN 0.238 nan 8.370 nan 0.000 0.459 252 Y N 1.481 121.810 120.300 0.047 0.000 2.331 252 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 252 Y C 0.465 176.362 175.900 -0.004 0.000 0.992 252 Y CA 0.216 58.327 58.100 0.017 0.000 1.121 252 Y CB 1.143 39.636 38.460 0.055 0.000 1.184 252 Y HN 0.605 nan 8.280 nan 0.000 0.469 253 G N 4.157 112.571 108.800 -0.643 0.000 2.650 253 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 253 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 253 G C -0.402 174.356 174.900 -0.237 0.000 1.205 253 G CA -0.567 44.290 45.100 -0.405 0.000 0.781 253 G HN 0.560 nan 8.290 nan 0.000 0.648 254 F N 0.831 120.681 119.950 -0.166 0.000 2.333 254 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 254 F C 2.356 178.092 175.800 -0.106 0.000 1.083 254 F CA 1.997 59.923 58.000 -0.124 0.000 1.395 254 F CB 0.146 39.084 39.000 -0.103 0.000 1.056 254 F HN 0.583 nan 8.300 nan 0.000 0.529 255 D N -1.452 118.993 120.400 0.074 0.000 2.424 255 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 255 D C 0.521 176.798 176.300 -0.039 0.000 1.150 255 D CA -0.226 53.765 54.000 -0.015 0.000 0.831 255 D CB -0.554 40.195 40.800 -0.086 0.000 0.981 255 D HN 0.093 nan 8.370 nan 0.000 0.500 256 R N 0.106 120.597 120.500 -0.014 0.000 3.502 256 R HA -0.196 4.144 4.340 -0.000 0.000 0.266 256 R C 0.775 177.114 176.300 0.065 0.000 1.077 256 R CA 0.901 57.003 56.100 0.003 0.000 0.718 256 R CB -2.420 27.864 30.300 -0.026 0.000 1.120 256 R HN 0.480 nan 8.270 nan 0.000 0.457 257 S N -1.488 114.260 115.700 0.079 0.000 2.501 257 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 257 S C 0.881 175.693 174.600 0.354 0.000 0.997 257 S CA 0.154 58.471 58.200 0.195 0.000 0.919 257 S CB 0.338 63.539 63.200 0.002 0.000 0.778 257 S HN 0.271 nan 8.310 nan 0.000 0.523 258 M N 0.792 120.565 119.600 0.289 0.000 2.796 258 M HA 0.621 5.101 4.480 -0.000 0.000 0.303 258 M C -1.457 175.020 176.300 0.294 0.000 1.240 258 M CA -0.795 54.692 55.300 0.311 0.000 0.831 258 M CB 2.454 35.258 32.600 0.340 0.000 1.750 258 M HN -0.134 nan 8.290 nan 0.000 0.484 259 V N 1.229 121.302 119.914 0.265 0.000 2.577 259 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 259 V C -0.978 175.260 176.094 0.241 0.000 1.042 259 V CA -0.614 61.856 62.300 0.283 0.000 0.872 259 V CB 1.798 33.791 31.823 0.284 0.000 0.998 259 V HN 0.884 nan 8.190 nan 0.000 0.423 260 M N 4.047 123.831 119.600 0.306 0.000 2.205 260 M HA 0.818 5.298 4.480 -0.000 0.000 0.344 260 M C -0.021 176.536 176.300 0.429 0.000 1.085 260 M CA 0.109 55.578 55.300 0.281 0.000 1.001 260 M CB 1.404 34.177 32.600 0.289 0.000 1.626 260 M HN 0.921 nan 8.290 nan 0.000 0.442 261 G N 2.859 111.877 108.800 0.363 0.000 2.489 261 G HA2 0.259 4.219 3.960 -0.000 0.000 0.291 261 G HA3 0.259 4.219 3.960 -0.000 0.000 0.291 261 G C -2.649 172.216 174.900 -0.059 0.000 1.487 261 G CA -0.726 44.505 45.100 0.218 0.000 0.795 261 G HN 0.711 nan 8.290 nan 0.000 0.513 262 Y N 0.539 120.578 120.300 -0.436 0.000 2.301 262 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 262 Y C 1.401 177.174 175.900 -0.211 0.000 1.242 262 Y CA 1.432 59.281 58.100 -0.419 0.000 1.323 262 Y CB 1.546 39.657 38.460 -0.580 0.000 1.266 262 Y HN 1.910 nan 8.280 nan 0.000 0.527 263 G N 3.373 111.497 108.800 -1.125 0.000 2.234 263 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 263 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 263 G C 1.109 175.810 174.900 -0.331 0.000 0.987 263 G CA 0.586 45.226 45.100 -0.767 0.000 0.625 263 G HN 0.647 nan 8.290 nan 0.000 0.532 264 Q N 0.449 120.114 119.800 -0.225 0.000 2.182 264 Q HA -0.197 4.143 4.340 -0.000 0.000 0.213 264 Q C 1.082 177.029 176.000 -0.089 0.000 1.000 264 Q CA 1.524 57.263 55.803 -0.106 0.000 0.889 264 Q CB -0.417 28.289 28.738 -0.053 0.000 0.932 264 Q HN 0.733 nan 8.270 nan 0.000 0.415 265 D N 1.016 121.366 120.400 -0.084 0.000 2.433 265 D HA -0.097 4.543 4.640 -0.000 0.000 0.274 265 D C 0.371 176.615 176.300 -0.093 0.000 1.344 265 D CA 0.827 54.818 54.000 -0.015 0.000 0.989 265 D CB 0.195 41.066 40.800 0.118 0.000 1.116 265 D HN 0.193 nan 8.370 nan 0.000 0.533 266 D N 2.325 122.647 120.400 -0.131 0.000 2.463 266 D HA -0.319 4.321 4.640 -0.000 0.000 0.165 266 D C 1.445 177.611 176.300 -0.223 0.000 1.471 266 D CA 1.926 55.766 54.000 -0.267 0.000 1.333 266 D CB -0.744 39.602 40.800 -0.756 0.000 1.227 266 D HN 0.570 nan 8.370 nan 0.000 0.427 267 R N 0.466 120.855 120.500 -0.186 0.000 2.193 267 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 267 R C 2.564 178.851 176.300 -0.021 0.000 1.110 267 R CA 1.439 57.471 56.100 -0.113 0.000 0.988 267 R CB -0.332 29.895 30.300 -0.122 0.000 0.871 267 R HN 0.590 nan 8.270 nan 0.000 0.458 268 I N -0.545 120.016 120.570 -0.015 0.000 2.353 268 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 268 I C 1.611 177.796 176.117 0.113 0.000 1.119 268 I CA 1.005 62.339 61.300 0.057 0.000 1.417 268 I CB 0.039 38.057 38.000 0.030 0.000 1.078 268 I HN 0.322 nan 8.210 nan 0.000 0.421 269 C N 0.930 120.268 119.300 0.063 0.000 2.466 269 C HA 0.028 4.488 4.460 -0.000 0.000 0.278 269 C C 3.053 178.137 174.990 0.158 0.000 1.288 269 C CA 0.816 59.915 59.018 0.136 0.000 1.722 269 C CB -1.201 26.588 27.740 0.082 0.000 2.017 269 C HN 0.659 nan 8.230 nan 0.000 0.488 270 A N -1.084 121.768 122.820 0.054 0.000 2.024 270 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 270 A C 1.899 179.551 177.584 0.112 0.000 1.164 270 A CA 1.654 53.712 52.037 0.035 0.000 0.643 270 A CB -0.688 18.289 19.000 -0.038 0.000 0.806 270 A HN 0.701 nan 8.150 nan 0.000 0.451 271 Y N 1.138 121.472 120.300 0.057 0.000 2.201 271 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 271 Y C 2.973 179.004 175.900 0.218 0.000 1.119 271 Y CA 2.248 60.413 58.100 0.108 0.000 1.127 271 Y CB -0.662 37.834 38.460 0.061 0.000 1.019 271 Y HN 0.416 nan 8.280 nan 0.000 0.514 272 T N -1.643 113.045 114.554 0.224 0.000 2.720 272 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 272 T C 2.111 176.952 174.700 0.235 0.000 1.037 272 T CA 1.903 64.097 62.100 0.156 0.000 1.144 272 T CB -1.256 67.660 68.868 0.079 0.000 0.864 272 T HN 0.458 nan 8.240 nan 0.000 0.444 273 S N 1.126 117.048 115.700 0.371 0.000 2.400 273 S HA -0.095 4.375 4.470 -0.000 0.000 0.232 273 S C 1.719 176.385 174.600 0.110 0.000 1.025 273 S CA 0.906 59.246 58.200 0.234 0.000 0.993 273 S CB -1.045 62.133 63.200 -0.036 0.000 0.808 273 S HN 0.506 nan 8.310 nan 0.000 0.478 274 F N 2.737 122.623 119.950 -0.108 0.000 2.039 274 F HA 0.029 4.556 4.527 -0.000 0.000 0.294 274 F C 2.470 178.162 175.800 -0.179 0.000 1.130 274 F CA 1.807 59.698 58.000 -0.182 0.000 1.189 274 F CB -0.674 38.154 39.000 -0.288 0.000 0.983 274 F HN 0.155 nan 8.300 nan 0.000 0.471 275 E N 0.435 120.486 120.200 -0.250 0.000 2.070 275 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 275 E C 2.336 178.842 176.600 -0.157 0.000 1.004 275 E CA 1.227 57.465 56.400 -0.269 0.000 0.805 275 E CB -0.611 29.003 29.700 -0.143 0.000 0.744 275 E HN 0.517 nan 8.360 nan 0.000 0.451 276 A N 1.454 124.250 122.820 -0.040 0.000 1.859 276 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 276 A C 2.190 179.763 177.584 -0.017 0.000 1.198 276 A CA 2.195 54.248 52.037 0.026 0.000 0.629 276 A CB -0.597 18.495 19.000 0.154 0.000 0.830 276 A HN 0.260 nan 8.150 nan 0.000 0.446 277 M N -0.422 119.147 119.600 -0.051 0.000 2.149 277 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 277 M C 1.937 178.176 176.300 -0.102 0.000 1.064 277 M CA 1.841 57.106 55.300 -0.059 0.000 1.102 277 M CB -0.619 31.941 32.600 -0.066 0.000 1.369 277 M HN 0.453 nan 8.290 nan 0.000 0.408 278 L N 0.369 121.423 121.223 -0.282 0.000 1.976 278 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 278 L C 1.743 178.561 176.870 -0.087 0.000 1.071 278 L CA 2.039 56.710 54.840 -0.281 0.000 0.746 278 L CB -0.641 41.047 42.059 -0.618 0.000 0.890 278 L HN 0.582 nan 8.230 nan 0.000 0.432 279 E N -0.390 119.761 120.200 -0.081 0.000 2.301 279 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 279 E C 0.234 176.836 176.600 0.004 0.000 1.171 279 E CA -0.200 56.190 56.400 -0.017 0.000 1.142 279 E CB -0.092 29.607 29.700 -0.001 0.000 1.218 279 E HN 0.244 nan 8.360 nan 0.000 0.448 280 M N 3.281 122.886 119.600 0.008 0.000 2.111 280 M HA 0.196 4.676 4.480 -0.000 0.000 0.351 280 M C -0.733 175.578 176.300 0.018 0.000 1.214 280 M CA -0.264 55.047 55.300 0.018 0.000 1.120 280 M CB 0.801 33.416 32.600 0.024 0.000 1.443 280 M HN 0.155 nan 8.290 nan 0.000 0.429 281 K N 2.922 123.329 120.400 0.011 0.000 2.221 281 K HA 0.422 4.742 4.320 -0.000 0.000 0.243 281 K C -0.044 176.555 176.600 -0.002 0.000 0.968 281 K CA -0.798 55.491 56.287 0.004 0.000 0.846 281 K CB 1.284 33.787 32.500 0.005 0.000 1.141 281 K HN 0.635 nan 8.250 nan 0.000 0.434 282 N N 0.374 119.069 118.700 -0.009 0.000 2.522 282 N HA -0.191 4.549 4.740 -0.000 0.000 0.281 282 N C -1.694 173.805 175.510 -0.018 0.000 1.267 282 N CA 0.746 53.788 53.050 -0.013 0.000 0.675 282 N CB -0.696 37.785 38.487 -0.009 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.187 125.993 122.820 -0.023 0.000 2.292 283 A HA 0.411 4.731 4.320 -0.000 0.000 0.319 283 A C 1.133 178.690 177.584 -0.044 0.000 1.206 283 A CA -0.566 51.452 52.037 -0.032 0.000 0.835 283 A CB 1.220 20.205 19.000 -0.025 0.000 1.164 283 A HN 0.529 nan 8.150 nan 0.000 0.505 284 K N 1.247 121.614 120.400 -0.056 0.000 2.044 284 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 284 K C 0.336 176.884 176.600 -0.086 0.000 1.045 284 K CA 1.209 57.457 56.287 -0.064 0.000 0.951 284 K CB 0.007 32.469 32.500 -0.064 0.000 0.738 284 K HN 0.686 nan 8.250 nan 0.000 0.443 285 K N 1.386 121.723 120.400 -0.105 0.000 2.323 285 K HA 0.168 4.488 4.320 -0.000 0.000 0.259 285 K C -1.182 175.334 176.600 -0.139 0.000 0.947 285 K CA -0.222 55.978 56.287 -0.144 0.000 0.819 285 K CB 1.413 33.816 32.500 -0.161 0.000 1.109 285 K HN -0.122 nan 8.250 nan 0.000 0.429 286 T N 3.387 117.836 114.554 -0.175 0.000 2.800 286 T HA -0.047 4.303 4.350 -0.000 0.000 0.283 286 T C 0.318 174.992 174.700 -0.044 0.000 0.999 286 T CA -0.038 61.991 62.100 -0.118 0.000 1.176 286 T CB -0.988 67.770 68.868 -0.183 0.000 0.973 286 T HN 0.657 nan 8.240 nan 0.000 0.519 287 C N 4.357 123.681 119.300 0.040 0.000 2.493 287 C HA 0.922 5.382 4.460 -0.000 0.000 0.326 287 C C -0.146 174.887 174.990 0.072 0.000 1.200 287 C CA -1.433 57.629 59.018 0.073 0.000 1.739 287 C CB 0.049 27.801 27.740 0.019 0.000 2.300 287 C HN 0.967 nan 8.230 nan 0.000 0.500 288 I N -0.652 119.934 120.570 0.027 0.000 2.769 288 I HA 0.687 4.857 4.170 -0.000 0.000 0.298 288 I C -0.632 175.430 176.117 -0.092 0.000 1.128 288 I CA -0.383 60.830 61.300 -0.146 0.000 1.031 288 I CB 2.275 39.968 38.000 -0.511 0.000 1.235 288 I HN 0.624 nan 8.210 nan 0.000 0.423 289 T N 6.123 120.618 114.554 -0.097 0.000 2.779 289 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 289 T C -0.225 174.456 174.700 -0.033 0.000 0.987 289 T CA -0.283 61.788 62.100 -0.048 0.000 0.966 289 T CB 1.102 69.965 68.868 -0.008 0.000 0.933 289 T HN 0.389 nan 8.240 nan 0.000 0.442 290 I N 3.866 124.416 120.570 -0.033 0.000 2.441 290 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 290 I C -0.678 175.431 176.117 -0.014 0.000 0.994 290 I CA -0.966 60.331 61.300 -0.005 0.000 1.144 290 I CB 1.717 39.696 38.000 -0.035 0.000 1.314 290 I HN 0.332 nan 8.210 nan 0.000 0.445 291 L N 7.105 128.334 121.223 0.009 0.000 2.485 291 L HA 0.491 4.831 4.340 -0.000 0.000 0.260 291 L C -0.319 176.562 176.870 0.018 0.000 0.998 291 L CA -0.620 54.219 54.840 -0.000 0.000 0.883 291 L CB 1.452 43.502 42.059 -0.015 0.000 1.196 291 L HN 0.443 nan 8.230 nan 0.000 0.443 292 V N -1.533 118.398 119.914 0.028 0.000 3.284 292 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 292 V C -0.665 175.469 176.094 0.067 0.000 1.190 292 V CA -0.493 61.831 62.300 0.040 0.000 1.038 292 V CB 2.186 34.024 31.823 0.026 0.000 1.198 292 V HN 0.691 nan 8.190 nan 0.000 0.465 293 D N -1.493 118.941 120.400 0.056 0.000 2.784 293 D HA 0.340 4.980 4.640 -0.000 0.000 0.256 293 D C -0.166 176.162 176.300 0.046 0.000 1.129 293 D CA -0.440 53.604 54.000 0.074 0.000 1.102 293 D CB 1.160 41.996 40.800 0.060 0.000 1.330 293 D HN 0.488 nan 8.370 nan 0.000 0.626 294 K N -0.659 119.788 120.400 0.079 0.000 3.426 294 K HA -0.202 4.118 4.320 -0.000 0.000 0.315 294 K C 1.111 177.689 176.600 -0.036 0.000 1.293 294 K CA 1.255 57.589 56.287 0.079 0.000 0.955 294 K CB -1.441 31.087 32.500 0.046 0.000 1.238 294 K HN 0.702 nan 8.250 nan 0.000 0.441 295 E N 1.654 121.775 120.200 -0.132 0.000 2.047 295 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 295 E C 1.085 177.504 176.600 -0.302 0.000 0.987 295 E CA 1.185 57.428 56.400 -0.262 0.000 0.799 295 E CB 0.196 29.594 29.700 -0.503 0.000 0.752 295 E HN 0.337 nan 8.360 nan 0.000 0.449 296 E N 0.319 120.282 120.200 -0.394 0.000 2.463 296 E HA -0.088 4.262 4.350 -0.000 0.000 0.201 296 E C 1.615 177.981 176.600 -0.391 0.000 1.045 296 E CA 0.324 56.495 56.400 -0.382 0.000 0.872 296 E CB 0.209 29.630 29.700 -0.464 0.000 0.797 296 E HN 0.116 nan 8.360 nan 0.000 0.538 297 V N -1.063 118.664 119.914 -0.311 0.000 3.528 297 V HA 0.257 4.377 4.120 -0.000 0.000 0.294 297 V C 1.097 177.123 176.094 -0.113 0.000 1.404 297 V CA 0.977 63.130 62.300 -0.245 0.000 1.065 297 V CB 0.730 32.489 31.823 -0.107 0.000 0.904 297 V HN 0.372 nan 8.190 nan 0.000 0.435 298 G N -0.650 108.092 108.800 -0.096 0.000 2.551 298 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.186 298 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.186 298 G C 0.438 175.316 174.900 -0.036 0.000 1.002 298 G CA 0.208 45.278 45.100 -0.049 0.000 0.723 298 G HN 0.912 nan 8.290 nan 0.000 0.481 299 S N -0.668 115.002 115.700 -0.049 0.000 3.695 299 S HA -0.218 4.252 4.470 -0.000 0.000 0.310 299 S C 0.791 175.372 174.600 -0.032 0.000 1.166 299 S CA 1.138 59.308 58.200 -0.050 0.000 0.882 299 S CB -2.373 60.781 63.200 -0.078 0.000 0.949 299 S HN 2.083 nan 8.310 nan 0.000 0.540 300 I N 0.133 120.694 120.570 -0.016 0.000 3.494 300 I HA 0.633 4.803 4.170 -0.000 0.000 0.266 300 I C 1.498 177.610 176.117 -0.008 0.000 1.264 300 I CA 0.163 61.457 61.300 -0.010 0.000 1.230 300 I CB -0.516 37.481 38.000 -0.005 0.000 1.420 300 I HN 0.197 nan 8.210 nan 0.000 0.675 301 G N -0.096 108.702 108.800 -0.004 0.000 2.590 301 G HA2 0.409 4.369 3.960 -0.000 0.000 0.276 301 G HA3 0.409 4.369 3.960 -0.000 0.000 0.276 301 G C 0.721 175.627 174.900 0.009 0.000 1.337 301 G CA 0.764 45.866 45.100 0.003 0.000 1.030 301 G HN 1.918 nan 8.290 nan 0.000 0.534 302 A N -2.565 120.266 122.820 0.017 0.000 1.475 302 A HA -0.225 4.095 4.320 -0.000 0.000 0.222 302 A C 1.498 179.099 177.584 0.027 0.000 0.487 302 A CA 2.718 54.767 52.037 0.020 0.000 1.107 302 A CB -1.990 17.015 19.000 0.008 0.000 1.460 302 A HN 2.180 nan 8.150 nan 0.000 0.719 303 T N -3.694 110.873 114.554 0.022 0.000 3.604 303 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 303 T C 0.831 175.545 174.700 0.024 0.000 0.978 303 T CA 0.882 62.999 62.100 0.028 0.000 0.999 303 T CB 0.284 69.164 68.868 0.020 0.000 1.204 303 T HN 2.000 nan 8.240 nan 0.000 0.476 304 G N 1.179 109.987 108.800 0.015 0.000 2.917 304 G HA2 0.259 4.219 3.960 -0.000 0.000 0.202 304 G HA3 0.259 4.219 3.960 -0.000 0.000 0.202 304 G C 0.727 175.610 174.900 -0.029 0.000 1.302 304 G CA 0.066 45.163 45.100 -0.006 0.000 0.685 304 G HN 0.358 nan 8.290 nan 0.000 0.914 305 M N 2.020 121.601 119.600 -0.032 0.000 2.371 305 M HA 0.275 4.755 4.480 -0.000 0.000 0.246 305 M C 0.835 177.130 176.300 -0.010 0.000 1.103 305 M CA -0.024 55.243 55.300 -0.054 0.000 1.010 305 M CB 0.152 32.712 32.600 -0.067 0.000 1.457 305 M HN 0.331 nan 8.290 nan 0.000 0.486 306 Q N 0.085 119.900 119.800 0.026 0.000 2.839 306 Q HA 0.022 4.362 4.340 -0.000 0.000 0.229 306 Q C 0.579 176.652 176.000 0.121 0.000 1.140 306 Q CA 0.609 56.450 55.803 0.064 0.000 1.077 306 Q CB -0.387 28.394 28.738 0.073 0.000 1.335 306 Q HN 0.115 nan 8.270 nan 0.000 0.610 307 S N -0.918 114.877 115.700 0.160 0.000 2.556 307 S HA 0.017 4.487 4.470 -0.000 0.000 0.216 307 S C 1.134 175.908 174.600 0.290 0.000 0.970 307 S CA -0.185 58.179 58.200 0.273 0.000 0.912 307 S CB 0.034 63.404 63.200 0.282 0.000 0.790 307 S HN 0.520 nan 8.310 nan 0.000 0.504 308 K N 1.620 122.148 120.400 0.213 0.000 2.144 308 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 308 K C 1.521 178.265 176.600 0.240 0.000 1.047 308 K CA 1.520 57.920 56.287 0.188 0.000 0.927 308 K CB -0.383 32.212 32.500 0.159 0.000 0.716 308 K HN 0.500 nan 8.250 nan 0.000 0.454 309 F N -0.046 119.990 119.950 0.144 0.000 2.179 309 F HA -0.055 4.471 4.527 -0.000 0.000 0.292 309 F C 2.057 177.952 175.800 0.159 0.000 1.089 309 F CA 0.666 58.748 58.000 0.137 0.000 1.295 309 F CB -0.592 38.469 39.000 0.102 0.000 1.041 309 F HN -0.017 nan 8.300 nan 0.000 0.487 310 F N 2.528 122.623 119.950 0.240 0.000 2.000 310 F HA -0.201 4.326 4.527 -0.000 0.000 0.296 310 F C 1.813 177.573 175.800 -0.066 0.000 1.159 310 F CA 1.967 60.011 58.000 0.074 0.000 1.183 310 F CB -1.217 37.928 39.000 0.241 0.000 0.959 310 F HN 0.228 nan 8.300 nan 0.000 0.490 311 E N 0.259 120.470 120.200 0.019 0.000 2.860 311 E HA 0.031 4.381 4.350 -0.000 0.000 0.318 311 E C 0.437 176.978 176.600 -0.097 0.000 1.481 311 E CA 0.303 56.630 56.400 -0.122 0.000 1.613 311 E CB -0.753 28.963 29.700 0.027 0.000 1.279 311 E HN 0.499 nan 8.360 nan 0.000 0.489 312 N N 0.477 119.071 118.700 -0.177 0.000 2.223 312 N HA -0.075 4.665 4.740 -0.000 0.000 0.309 312 N C 0.846 176.228 175.510 -0.214 0.000 0.844 312 N CA 0.661 53.628 53.050 -0.138 0.000 0.672 312 N CB 0.006 38.481 38.487 -0.021 0.000 2.157 312 N HN 0.177 nan 8.380 nan 0.000 0.984 313 T N 0.945 115.321 114.554 -0.297 0.000 2.915 313 T HA 0.019 4.369 4.350 -0.000 0.000 0.269 313 T C 1.883 176.454 174.700 -0.215 0.000 1.071 313 T CA 1.370 63.321 62.100 -0.248 0.000 1.132 313 T CB 0.173 68.707 68.868 -0.557 0.000 0.878 313 T HN 0.029 nan 8.240 nan 0.000 0.479 314 V N 1.647 121.392 119.914 -0.281 0.000 2.273 314 V HA -0.021 4.099 4.120 -0.000 0.000 0.242 314 V C 2.905 178.889 176.094 -0.183 0.000 1.035 314 V CA 1.418 63.579 62.300 -0.232 0.000 1.013 314 V CB -1.242 30.395 31.823 -0.310 0.000 0.652 314 V HN 0.470 nan 8.190 nan 0.000 0.452 315 A N -0.599 122.109 122.820 -0.187 0.000 2.139 315 A HA -0.311 4.009 4.320 -0.000 0.000 0.221 315 A C 2.085 179.559 177.584 -0.183 0.000 1.159 315 A CA 2.118 54.061 52.037 -0.156 0.000 0.662 315 A CB -0.506 18.413 19.000 -0.135 0.000 0.796 315 A HN 0.642 nan 8.150 nan 0.000 0.463 316 D N -0.872 119.385 120.400 -0.239 0.000 2.323 316 D HA 0.052 4.692 4.640 -0.000 0.000 0.218 316 D C 1.778 177.973 176.300 -0.176 0.000 0.973 316 D CA 0.340 54.160 54.000 -0.300 0.000 0.890 316 D CB 0.075 40.513 40.800 -0.604 0.000 1.011 316 D HN 0.443 nan 8.370 nan 0.000 0.499 317 I N 1.270 121.771 120.570 -0.114 0.000 2.454 317 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 317 I C 2.580 178.661 176.117 -0.061 0.000 1.156 317 I CA 0.412 61.686 61.300 -0.044 0.000 1.433 317 I CB -0.110 37.885 38.000 -0.010 0.000 1.082 317 I HN 0.111 nan 8.210 nan 0.000 0.432 318 M N -0.002 119.546 119.600 -0.086 0.000 2.149 318 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 318 M C 1.203 177.461 176.300 -0.069 0.000 1.064 318 M CA 1.488 56.742 55.300 -0.075 0.000 1.102 318 M CB 0.122 32.671 32.600 -0.084 0.000 1.369 318 M HN 0.083 nan 8.290 nan 0.000 0.408 326 E N -0.062 120.117 120.200 -0.035 0.000 2.872 326 E HA 0.200 4.550 4.350 -0.000 0.000 0.221 326 E C 0.267 176.846 176.600 -0.035 0.000 1.119 326 E CA -0.485 55.892 56.400 -0.038 0.000 1.048 326 E CB 0.481 30.159 29.700 -0.036 0.000 2.574 326 E HN -0.075 nan 8.360 nan 0.000 0.568 327 L N 3.201 124.407 121.223 -0.029 0.000 2.685 327 L HA -0.186 4.154 4.340 -0.000 0.000 0.305 327 L C 1.576 178.438 176.870 -0.013 0.000 1.258 327 L CA 0.783 55.611 54.840 -0.021 0.000 0.876 327 L CB -0.009 42.040 42.059 -0.017 0.000 1.124 327 L HN 0.493 nan 8.230 nan 0.000 0.507 328 K N 3.132 123.529 120.400 -0.005 0.000 2.037 328 K HA -0.323 3.997 4.320 -0.000 0.000 0.229 328 K C 1.668 178.286 176.600 0.031 0.000 1.040 328 K CA 2.795 59.089 56.287 0.013 0.000 0.981 328 K CB -0.600 31.926 32.500 0.043 0.000 0.749 328 K HN 0.749 nan 8.250 nan 0.000 0.451 329 L N -4.123 117.121 121.223 0.035 0.000 4.252 329 L HA -0.436 3.904 4.340 -0.000 0.000 0.370 329 L C 0.886 177.808 176.870 0.085 0.000 0.743 329 L CA 3.285 58.156 54.840 0.052 0.000 2.767 329 L CB -1.033 41.061 42.059 0.059 0.000 0.809 329 L HN 0.353 nan 8.230 nan 0.000 0.696 330 R N -1.473 119.087 120.500 0.101 0.000 1.384 330 R HA -0.318 4.022 4.340 -0.000 0.000 0.053 330 R C 1.625 178.030 176.300 0.176 0.000 0.951 330 R CA 2.431 58.614 56.100 0.138 0.000 1.970 330 R CB -2.168 28.203 30.300 0.117 0.000 0.294 330 R HN 0.639 nan 8.270 nan 0.000 0.723 331 K N 1.043 121.549 120.400 0.177 0.000 2.184 331 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 331 K C 2.044 178.804 176.600 0.266 0.000 1.048 331 K CA 2.439 58.870 56.287 0.241 0.000 0.931 331 K CB -0.720 31.929 32.500 0.248 0.000 0.718 331 K HN 0.575 nan 8.250 nan 0.000 0.465 332 A N 0.516 123.487 122.820 0.252 0.000 1.896 332 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 332 A C 2.181 179.983 177.584 0.364 0.000 1.206 332 A CA 2.223 54.454 52.037 0.323 0.000 0.647 332 A CB -0.822 18.379 19.000 0.334 0.000 0.828 332 A HN 0.270 nan 8.150 nan 0.000 0.455 333 L N -3.148 118.192 121.223 0.195 0.000 2.068 333 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 333 L C 2.562 179.542 176.870 0.184 0.000 1.076 333 L CA 1.380 56.270 54.840 0.084 0.000 0.753 333 L CB -0.724 41.238 42.059 -0.163 0.000 0.910 333 L HN 0.526 nan 8.230 nan 0.000 0.439 334 Y N 1.496 121.869 120.300 0.122 0.000 2.241 334 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 334 Y C 1.915 177.868 175.900 0.088 0.000 1.166 334 Y CA 1.529 59.701 58.100 0.120 0.000 1.203 334 Y CB -0.185 38.345 38.460 0.116 0.000 0.977 334 Y HN 0.228 nan 8.280 nan 0.000 0.529 335 N N 0.277 119.052 118.700 0.125 0.000 2.295 335 N HA 0.073 4.813 4.740 -0.000 0.000 0.221 335 N C -0.400 175.119 175.510 0.016 0.000 1.129 335 N CA 0.285 53.344 53.050 0.015 0.000 0.836 335 N CB 0.274 38.797 38.487 0.059 0.000 1.040 335 N HN 0.098 nan 8.380 nan 0.000 0.494 336 S N 0.371 116.102 115.700 0.051 0.000 2.713 336 S HA 0.378 4.848 4.470 -0.000 0.000 0.283 336 S C 0.115 174.716 174.600 0.001 0.000 1.161 336 S CA -0.608 57.651 58.200 0.098 0.000 0.999 336 S CB 1.821 65.148 63.200 0.212 0.000 1.039 336 S HN 0.127 nan 8.310 nan 0.000 0.548 337 E N 0.921 121.156 120.200 0.058 0.000 2.224 337 E HA 0.441 4.791 4.350 -0.000 0.000 0.265 337 E C -0.947 175.807 176.600 0.256 0.000 0.878 337 E CA -0.243 56.207 56.400 0.083 0.000 0.759 337 E CB 2.102 31.951 29.700 0.247 0.000 1.164 337 E HN 0.455 nan 8.360 nan 0.000 0.414 338 M N 3.095 122.795 119.600 0.166 0.000 2.724 338 M HA 0.462 4.941 4.480 -0.000 0.000 0.310 338 M C -1.499 174.867 176.300 0.111 0.000 1.217 338 M CA -0.913 54.479 55.300 0.153 0.000 0.894 338 M CB 1.258 33.862 32.600 0.005 0.000 1.719 338 M HN 0.462 nan 8.290 nan 0.000 0.479 339 L N 2.301 123.493 121.223 -0.052 0.000 2.625 339 L HA 0.325 4.665 4.340 -0.000 0.000 0.255 339 L C -0.547 176.187 176.870 -0.227 0.000 1.493 339 L CA 0.185 54.883 54.840 -0.235 0.000 0.796 339 L CB 0.862 42.592 42.059 -0.548 0.000 1.064 339 L HN 0.749 nan 8.230 nan 0.000 0.516 340 S N 0.733 116.348 115.700 -0.143 0.000 2.507 340 S HA 0.252 4.722 4.470 -0.000 0.000 0.299 340 S C 0.505 175.028 174.600 -0.128 0.000 1.214 340 S CA 0.049 58.170 58.200 -0.132 0.000 1.137 340 S CB -0.193 62.947 63.200 -0.099 0.000 1.009 340 S HN 0.593 nan 8.310 nan 0.000 0.512 341 S N 3.731 119.352 115.700 -0.133 0.000 2.638 341 S HA 0.764 5.234 4.470 -0.000 0.000 0.298 341 S C -0.970 173.605 174.600 -0.043 0.000 1.111 341 S CA -0.807 57.344 58.200 -0.081 0.000 1.027 341 S CB 1.813 65.012 63.200 -0.001 0.000 1.064 341 S HN 0.703 nan 8.310 nan 0.000 0.525 342 D N 0.183 120.567 120.400 -0.027 0.000 2.745 342 D HA 0.267 4.907 4.640 -0.000 0.000 0.221 342 D C -0.311 175.983 176.300 -0.011 0.000 1.237 342 D CA -0.528 53.468 54.000 -0.007 0.000 0.781 342 D CB 1.881 42.717 40.800 0.061 0.000 1.575 342 D HN 0.715 nan 8.370 nan 0.000 0.482 343 V N 0.883 120.791 119.914 -0.010 0.000 3.061 343 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 343 V C 0.301 176.381 176.094 -0.024 0.000 1.118 343 V CA 0.015 62.305 62.300 -0.017 0.000 1.231 343 V CB 0.535 32.349 31.823 -0.015 0.000 0.956 343 V HN 0.460 nan 8.190 nan 0.000 0.499 344 S N 1.707 117.387 115.700 -0.032 0.000 2.677 344 S HA 0.840 5.310 4.470 -0.000 0.000 0.304 344 S C 0.025 174.595 174.600 -0.051 0.000 1.108 344 S CA -0.207 57.968 58.200 -0.041 0.000 0.944 344 S CB 1.730 64.910 63.200 -0.034 0.000 1.127 344 S HN 1.492 nan 8.310 nan 0.000 0.511 345 A N 1.078 123.860 122.820 -0.063 0.000 2.347 345 A HA 0.669 4.989 4.320 -0.000 0.000 0.287 345 A C 0.289 177.830 177.584 -0.071 0.000 1.199 345 A CA -0.487 51.504 52.037 -0.075 0.000 0.851 345 A CB -0.438 18.508 19.000 -0.089 0.000 1.118 345 A HN 0.963 nan 8.150 nan 0.000 0.525 346 A N 2.461 125.241 122.820 -0.067 0.000 2.354 346 A HA 0.536 4.856 4.320 -0.000 0.000 0.269 346 A C -0.076 177.448 177.584 -0.100 0.000 1.109 346 A CA -0.483 51.513 52.037 -0.068 0.000 0.800 346 A CB -0.033 18.954 19.000 -0.023 0.000 1.045 346 A HN 1.080 nan 8.150 nan 0.000 0.489 347 F N 2.404 122.144 119.950 -0.350 0.000 2.590 347 F HA 0.089 4.616 4.527 -0.000 0.000 0.389 347 F C 0.361 176.068 175.800 -0.155 0.000 1.049 347 F CA 0.535 58.322 58.000 -0.355 0.000 1.199 347 F CB 0.341 38.870 39.000 -0.784 0.000 1.058 347 F HN 0.577 nan 8.300 nan 0.000 0.556 348 D N 9.139 129.170 120.400 -0.615 0.000 2.280 348 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 348 D C -1.739 174.283 176.300 -0.463 0.000 1.082 348 D CA -2.234 51.567 54.000 -0.332 0.000 0.834 348 D CB 1.822 42.539 40.800 -0.139 0.000 1.100 348 D HN 0.299 nan 8.370 nan 0.000 0.486 349 P HA -0.067 nan 4.420 nan 0.000 0.236 349 P C 0.561 177.801 177.300 -0.100 0.000 1.172 349 P CA 0.435 63.533 63.100 -0.003 0.000 0.759 349 P CB 0.630 32.408 31.700 0.131 0.000 0.843 350 N N -0.899 117.701 118.700 -0.166 0.000 2.409 350 N HA -0.021 4.719 4.740 -0.000 0.000 0.174 350 N C -0.151 174.937 175.510 -0.704 0.000 1.037 350 N CA 0.762 53.589 53.050 -0.371 0.000 0.898 350 N CB 0.092 38.383 38.487 -0.328 0.000 1.010 350 N HN 0.284 nan 8.380 nan 0.000 0.445 351 Y N 0.302 120.491 120.300 -0.184 0.000 2.628 351 Y HA 0.327 4.877 4.550 -0.000 0.000 0.354 351 Y C -1.779 173.953 175.900 -0.281 0.000 1.061 351 Y CA -1.596 56.400 58.100 -0.173 0.000 1.251 351 Y CB 1.719 40.092 38.460 -0.147 0.000 1.098 351 Y HN -0.016 nan 8.280 nan 0.000 0.626 352 P HA -0.052 nan 4.420 nan 0.000 0.220 352 P C 0.413 177.760 177.300 0.079 0.000 1.154 352 P CA 1.041 64.089 63.100 -0.087 0.000 0.830 352 P CB 0.607 32.415 31.700 0.181 0.000 0.803 353 N N 0.263 119.004 118.700 0.069 0.000 2.635 353 N HA -0.060 4.680 4.740 -0.000 0.000 0.191 353 N C 1.572 177.120 175.510 0.064 0.000 1.155 353 N CA 0.363 53.459 53.050 0.078 0.000 0.927 353 N CB -0.392 38.132 38.487 0.061 0.000 0.976 353 N HN 0.102 nan 8.380 nan 0.000 0.448 354 V N -0.210 119.729 119.914 0.043 0.000 3.354 354 V HA 0.193 4.313 4.120 -0.000 0.000 0.258 354 V C 0.618 176.731 176.094 0.032 0.000 1.159 354 V CA 0.611 62.924 62.300 0.021 0.000 1.125 354 V CB 0.095 31.908 31.823 -0.015 0.000 0.774 354 V HN 0.109 nan 8.190 nan 0.000 0.464 355 M N -0.731 118.914 119.600 0.075 0.000 2.716 355 M HA 0.403 4.883 4.480 -0.000 0.000 0.307 355 M C 0.512 176.914 176.300 0.171 0.000 1.223 355 M CA -0.338 55.036 55.300 0.123 0.000 0.871 355 M CB 1.912 34.609 32.600 0.160 0.000 1.739 355 M HN -0.199 nan 8.290 nan 0.000 0.475 356 E N 1.001 121.281 120.200 0.133 0.000 2.463 356 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 356 E C 0.324 176.988 176.600 0.107 0.000 1.083 356 E CA 0.379 56.845 56.400 0.110 0.000 0.872 356 E CB 0.218 29.967 29.700 0.082 0.000 0.966 356 E HN 0.647 nan 8.360 nan 0.000 0.491 357 K N -0.048 120.440 120.400 0.146 0.000 11.088 357 K HA -0.280 4.040 4.320 -0.000 0.000 0.518 357 K C 0.070 176.715 176.600 0.075 0.000 0.411 357 K CA 2.146 58.450 56.287 0.029 0.000 1.873 357 K CB -0.934 31.564 32.500 -0.003 0.000 0.794 357 K HN 0.124 nan 8.250 nan 0.000 1.246 358 R N 1.157 121.679 120.500 0.037 0.000 2.641 358 R HA 0.211 4.551 4.340 -0.000 0.000 0.269 358 R C 0.098 176.420 176.300 0.038 0.000 1.074 358 R CA 0.628 56.739 56.100 0.018 0.000 1.133 358 R CB 0.116 30.421 30.300 0.009 0.000 1.029 358 R HN 0.589 nan 8.270 nan 0.000 0.488 359 N N -0.067 118.636 118.700 0.005 0.000 2.776 359 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 359 N C -1.348 174.174 175.510 0.020 0.000 1.111 359 N CA 1.113 54.169 53.050 0.010 0.000 0.711 359 N CB -0.775 37.737 38.487 0.041 0.000 1.065 359 N HN 0.448 nan 8.380 nan 0.000 0.556 360 S N -0.476 115.249 115.700 0.041 0.000 2.541 360 S HA 0.705 5.175 4.470 -0.000 0.000 0.280 360 S C 0.011 174.606 174.600 -0.008 0.000 1.112 360 S CA -0.467 57.740 58.200 0.011 0.000 0.925 360 S CB 2.514 65.724 63.200 0.016 0.000 1.067 360 S HN 0.434 nan 8.310 nan 0.000 0.479 361 A N 2.007 124.795 122.820 -0.053 0.000 2.388 361 A HA 0.634 4.954 4.320 -0.000 0.000 0.257 361 A C -1.276 176.233 177.584 -0.125 0.000 1.095 361 A CA 0.112 52.141 52.037 -0.013 0.000 0.791 361 A CB -0.126 18.871 19.000 -0.005 0.000 1.029 361 A HN 0.692 nan 8.150 nan 0.000 0.489 362 Y N 0.623 120.930 120.300 0.011 0.000 2.429 362 Y HA 0.399 4.949 4.550 -0.000 0.000 0.342 362 Y C 0.270 176.213 175.900 0.072 0.000 1.004 362 Y CA -0.651 57.481 58.100 0.054 0.000 1.075 362 Y CB 1.775 40.236 38.460 0.001 0.000 1.214 362 Y HN 0.587 nan 8.280 nan 0.000 0.455 363 L N 3.126 124.481 121.223 0.221 0.000 2.742 363 L HA 0.190 4.530 4.340 -0.000 0.000 0.275 363 L C 0.930 177.942 176.870 0.238 0.000 1.141 363 L CA 1.299 56.257 54.840 0.197 0.000 0.987 363 L CB -0.523 41.651 42.059 0.192 0.000 1.319 363 L HN 1.061 nan 8.230 nan 0.000 0.478 364 G N 2.584 111.500 108.800 0.195 0.000 2.184 364 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 364 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 364 G C 0.691 175.648 174.900 0.094 0.000 0.995 364 G CA -0.234 44.981 45.100 0.192 0.000 0.651 364 G HN 0.574 nan 8.290 nan 0.000 0.511 365 K N 0.922 121.377 120.400 0.092 0.000 2.577 365 K HA 0.469 4.789 4.320 -0.000 0.000 0.210 365 K C 1.304 177.912 176.600 0.013 0.000 1.048 365 K CA 0.470 56.782 56.287 0.041 0.000 1.188 365 K CB 0.299 32.833 32.500 0.057 0.000 0.910 365 K HN 1.345 nan 8.250 nan 0.000 0.483 366 G N 1.696 110.494 108.800 -0.004 0.000 2.582 366 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.222 366 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.222 366 G C -0.617 174.318 174.900 0.057 0.000 1.311 366 G CA -0.804 44.301 45.100 0.008 0.000 0.915 366 G HN 0.242 nan 8.290 nan 0.000 0.528 367 I N 0.121 120.753 120.570 0.103 0.000 2.638 367 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 367 I C 0.755 176.998 176.117 0.210 0.000 1.088 367 I CA -0.741 60.614 61.300 0.092 0.000 1.397 367 I CB 0.799 38.837 38.000 0.063 0.000 1.414 367 I HN 0.478 nan 8.210 nan 0.000 0.566 368 V N 7.372 127.337 119.914 0.086 0.000 2.539 368 V HA 0.352 4.472 4.120 -0.000 0.000 0.292 368 V C -0.540 175.560 176.094 0.010 0.000 1.045 368 V CA -0.357 62.017 62.300 0.123 0.000 0.945 368 V CB 1.343 33.188 31.823 0.037 0.000 0.993 368 V HN 0.437 nan 8.190 nan 0.000 0.464 369 F N 2.690 122.684 119.950 0.073 0.000 2.507 369 F HA 0.540 5.067 4.527 -0.000 0.000 0.325 369 F C 0.304 176.095 175.800 -0.015 0.000 1.116 369 F CA -0.654 57.359 58.000 0.022 0.000 0.930 369 F CB 1.977 40.986 39.000 0.015 0.000 1.146 369 F HN 0.403 nan 8.300 nan 0.000 0.447 370 N N 3.913 122.645 118.700 0.054 0.000 2.531 370 N HA 0.143 4.883 4.740 -0.000 0.000 0.268 370 N C 0.638 176.128 175.510 -0.035 0.000 1.023 370 N CA -0.431 52.596 53.050 -0.039 0.000 0.896 370 N CB 2.179 40.624 38.487 -0.070 0.000 1.233 370 N HN 0.678 nan 8.380 nan 0.000 0.512 371 K N 2.009 122.358 120.400 -0.085 0.000 2.026 371 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 371 K C -0.127 176.515 176.600 0.070 0.000 1.048 371 K CA 1.601 57.897 56.287 0.015 0.000 0.929 371 K CB 0.146 32.681 32.500 0.059 0.000 0.713 371 K HN 0.616 nan 8.250 nan 0.000 0.439 372 Y N -2.041 118.297 120.300 0.065 0.000 2.581 372 Y HA 0.528 5.078 4.550 -0.000 0.000 0.345 372 Y C -1.255 174.668 175.900 0.038 0.000 1.036 372 Y CA -1.090 57.038 58.100 0.046 0.000 1.042 372 Y CB 1.796 40.277 38.460 0.036 0.000 1.289 372 Y HN -0.068 nan 8.280 nan 0.000 0.471 373 T N -0.691 113.997 114.554 0.225 0.000 3.424 373 T HA 0.612 4.962 4.350 -0.000 0.000 0.293 373 T C -0.333 174.437 174.700 0.116 0.000 0.788 373 T CA -0.170 62.011 62.100 0.134 0.000 1.337 373 T CB 0.124 69.022 68.868 0.050 0.000 0.948 373 T HN 1.335 nan 8.240 nan 0.000 0.534 374 G N 1.220 110.098 108.800 0.129 0.000 3.302 374 G HA2 0.818 4.778 3.960 -0.000 0.000 0.170 374 G HA3 0.818 4.778 3.960 -0.000 0.000 0.170 374 G C -0.422 174.502 174.900 0.039 0.000 1.119 374 G CA -0.396 44.739 45.100 0.058 0.000 0.826 374 G HN 0.575 nan 8.290 nan 0.000 0.646 375 S N -1.136 114.573 115.700 0.014 0.000 4.413 375 S HA 0.377 4.847 4.470 -0.000 0.000 0.213 375 S C 0.077 174.676 174.600 -0.001 0.000 1.104 375 S CA -0.701 57.502 58.200 0.006 0.000 1.790 375 S CB 0.191 63.386 63.200 -0.008 0.000 0.973 375 S HN 0.250 nan 8.310 nan 0.000 0.757 376 R N 2.329 122.823 120.500 -0.011 0.000 2.842 376 R HA 0.244 4.584 4.340 -0.000 0.000 0.260 376 R C 0.506 176.789 176.300 -0.028 0.000 1.495 376 R CA 0.721 56.812 56.100 -0.016 0.000 1.024 376 R CB -1.223 29.067 30.300 -0.017 0.000 1.147 376 R HN 0.949 nan 8.270 nan 0.000 0.553 377 G N 2.076 110.855 108.800 -0.034 0.000 2.325 377 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.248 377 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 377 G C 0.278 175.127 174.900 -0.085 0.000 1.108 377 G CA 0.055 45.117 45.100 -0.062 0.000 0.881 377 G HN 0.681 nan 8.290 nan 0.000 0.494 378 K N -1.912 118.442 120.400 -0.078 0.000 3.274 378 K HA -0.229 4.091 4.320 -0.000 0.000 0.300 378 K C 0.917 177.490 176.600 -0.045 0.000 1.230 378 K CA 1.014 57.258 56.287 -0.071 0.000 0.884 378 K CB -1.635 30.754 32.500 -0.185 0.000 1.242 378 K HN 1.297 nan 8.250 nan 0.000 0.467 379 S N 0.542 116.215 115.700 -0.045 0.000 2.537 379 S HA 0.331 4.801 4.470 -0.000 0.000 0.286 379 S C 1.003 175.563 174.600 -0.067 0.000 1.299 379 S CA 0.836 59.003 58.200 -0.056 0.000 1.067 379 S CB 0.570 63.740 63.200 -0.049 0.000 0.864 379 S HN 0.770 nan 8.310 nan 0.000 0.494 380 G N 3.493 112.227 108.800 -0.109 0.000 2.387 380 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.270 380 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.270 380 G C 0.171 174.969 174.900 -0.169 0.000 0.957 380 G CA 0.065 45.057 45.100 -0.180 0.000 1.352 380 G HN 2.118 nan 8.290 nan 0.000 0.457 381 C N 0.050 119.254 119.300 -0.161 0.000 3.224 381 C HA 0.705 5.165 4.460 -0.000 0.000 0.348 381 C C -0.134 174.867 174.990 0.020 0.000 1.242 381 C CA -1.166 57.831 59.018 -0.036 0.000 1.180 381 C CB 1.455 29.222 27.740 0.044 0.000 1.458 381 C HN 1.036 nan 8.230 nan 0.000 0.485 382 N N 0.932 119.704 118.700 0.120 0.000 2.514 382 N HA 0.344 5.084 4.740 -0.000 0.000 0.277 382 N C -1.367 174.215 175.510 0.119 0.000 1.126 382 N CA 0.396 53.520 53.050 0.124 0.000 0.978 382 N CB 1.368 39.945 38.487 0.151 0.000 1.106 382 N HN 0.894 nan 8.380 nan 0.000 0.461 383 D N 1.925 122.389 120.400 0.107 0.000 2.453 383 D HA 0.388 5.028 4.640 -0.000 0.000 0.238 383 D C -0.531 175.843 176.300 0.122 0.000 1.088 383 D CA -0.427 53.654 54.000 0.136 0.000 0.854 383 D CB 1.085 41.952 40.800 0.112 0.000 1.076 383 D HN 0.618 nan 8.370 nan 0.000 0.533 384 A N 4.078 126.983 122.820 0.142 0.000 2.498 384 A HA 0.179 4.499 4.320 -0.000 0.000 0.239 384 A C 0.413 178.086 177.584 0.148 0.000 1.068 384 A CA -0.242 51.889 52.037 0.156 0.000 0.766 384 A CB 0.156 19.274 19.000 0.197 0.000 1.003 384 A HN 0.654 nan 8.150 nan 0.000 0.497 385 N N 3.719 122.508 118.700 0.148 0.000 2.520 385 N HA 0.165 4.905 4.740 -0.000 0.000 0.273 385 N C -1.655 173.938 175.510 0.138 0.000 1.155 385 N CA -1.381 51.744 53.050 0.125 0.000 0.967 385 N CB 0.958 39.503 38.487 0.098 0.000 1.092 385 N HN 0.438 nan 8.380 nan 0.000 0.457 386 P HA -0.188 nan 4.420 nan 0.000 0.215 386 P C 0.922 178.254 177.300 0.053 0.000 1.153 386 P CA 1.517 64.655 63.100 0.063 0.000 0.853 386 P CB 0.337 32.069 31.700 0.053 0.000 0.788 387 E N -0.251 119.993 120.200 0.072 0.000 2.097 387 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 387 E C 2.219 178.882 176.600 0.106 0.000 1.000 387 E CA 1.292 57.734 56.400 0.070 0.000 0.804 387 E CB -1.679 28.065 29.700 0.073 0.000 0.740 387 E HN 0.305 nan 8.360 nan 0.000 0.454 388 Y N 1.835 122.136 120.300 0.003 0.000 2.200 388 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 388 Y C 2.323 178.216 175.900 -0.011 0.000 1.137 388 Y CA 0.851 58.957 58.100 0.011 0.000 1.163 388 Y CB -0.308 38.169 38.460 0.028 0.000 0.988 388 Y HN -0.102 nan 8.280 nan 0.000 0.518 389 I N 0.043 120.569 120.570 -0.072 0.000 2.127 389 I HA -0.374 3.796 4.170 -0.000 0.000 0.241 389 I C 2.695 178.627 176.117 -0.309 0.000 1.075 389 I CA 1.397 62.555 61.300 -0.237 0.000 1.334 389 I CB -0.952 36.978 38.000 -0.116 0.000 1.040 389 I HN 0.289 nan 8.210 nan 0.000 0.405 390 A N 0.408 123.122 122.820 -0.177 0.000 1.892 390 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 390 A C 2.255 179.725 177.584 -0.190 0.000 1.188 390 A CA 1.815 53.754 52.037 -0.163 0.000 0.631 390 A CB -0.560 18.394 19.000 -0.075 0.000 0.822 390 A HN 0.386 nan 8.150 nan 0.000 0.447 391 E N -0.033 120.071 120.200 -0.161 0.000 2.038 391 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 391 E C 2.087 178.561 176.600 -0.210 0.000 1.000 391 E CA 1.300 57.617 56.400 -0.138 0.000 0.803 391 E CB -0.535 29.125 29.700 -0.066 0.000 0.750 391 E HN 0.696 nan 8.360 nan 0.000 0.448 392 L N 0.368 121.377 121.223 -0.356 0.000 2.079 392 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 392 L C 2.703 179.293 176.870 -0.466 0.000 1.081 392 L CA 1.267 55.877 54.840 -0.383 0.000 0.752 392 L CB -0.390 41.357 42.059 -0.520 0.000 0.896 392 L HN 0.071 nan 8.230 nan 0.000 0.433 393 R N -0.364 119.802 120.500 -0.557 0.000 2.088 393 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 393 R C 2.458 178.593 176.300 -0.276 0.000 1.136 393 R CA 1.643 57.394 56.100 -0.581 0.000 0.926 393 R CB -0.478 29.558 30.300 -0.440 0.000 0.837 393 R HN 0.243 nan 8.270 nan 0.000 0.429 394 R N 1.032 121.426 120.500 -0.176 0.000 2.112 394 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 394 R C 2.242 178.504 176.300 -0.064 0.000 1.137 394 R CA 2.019 58.068 56.100 -0.086 0.000 0.944 394 R CB -0.449 29.811 30.300 -0.066 0.000 0.857 394 R HN 0.231 nan 8.270 nan 0.000 0.435 395 I N 0.835 121.360 120.570 -0.075 0.000 2.127 395 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 395 I C 1.915 178.024 176.117 -0.014 0.000 1.075 395 I CA 1.220 62.505 61.300 -0.024 0.000 1.334 395 I CB -0.250 37.759 38.000 0.016 0.000 1.040 395 I HN 0.213 nan 8.210 nan 0.000 0.405 396 L N 0.339 121.524 121.223 -0.063 0.000 2.737 396 L HA -0.037 4.303 4.340 -0.000 0.000 0.246 396 L C 1.716 178.622 176.870 0.060 0.000 1.153 396 L CA 0.179 55.011 54.840 -0.013 0.000 0.920 396 L CB -0.437 41.557 42.059 -0.108 0.000 1.090 396 L HN 0.185 nan 8.230 nan 0.000 0.430 397 S N -1.359 114.362 115.700 0.035 0.000 2.691 397 S HA -0.004 4.466 4.470 -0.000 0.000 0.241 397 S C 1.865 176.490 174.600 0.041 0.000 1.077 397 S CA -0.231 58.008 58.200 0.065 0.000 0.900 397 S CB 0.268 63.496 63.200 0.047 0.000 0.805 397 S HN 0.265 nan 8.310 nan 0.000 0.529 398 K N 1.958 122.373 120.400 0.024 0.000 1.969 398 K HA -0.093 4.227 4.320 -0.000 0.000 0.216 398 K C 1.013 177.630 176.600 0.029 0.000 1.048 398 K CA 1.487 57.787 56.287 0.022 0.000 0.948 398 K CB -0.377 32.132 32.500 0.014 0.000 0.726 398 K HN 0.158 nan 8.250 nan 0.000 0.442 399 E N 1.603 121.823 120.200 0.033 0.000 2.505 399 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 399 E C 0.873 177.498 176.600 0.041 0.000 1.111 399 E CA 0.345 56.767 56.400 0.036 0.000 0.887 399 E CB -0.218 29.504 29.700 0.038 0.000 0.913 399 E HN 0.441 nan 8.360 nan 0.000 0.517 400 S N -0.837 114.891 115.700 0.047 0.000 3.973 400 S HA -0.306 4.164 4.470 -0.000 0.000 0.627 400 S C -0.142 174.501 174.600 0.072 0.000 2.126 400 S CA 0.804 59.037 58.200 0.053 0.000 4.069 400 S CB -0.862 62.365 63.200 0.046 0.000 0.220 400 S HN 0.391 nan 8.310 nan 0.000 0.739 401 V N 0.601 120.545 119.914 0.051 0.000 3.345 401 V HA -0.116 4.004 4.120 -0.000 0.000 0.481 401 V C -0.237 175.919 176.094 0.103 0.000 0.682 401 V CA 0.736 63.067 62.300 0.051 0.000 2.024 401 V CB -1.582 30.276 31.823 0.059 0.000 2.475 401 V HN 0.964 nan 8.190 nan 0.000 0.501 402 N N 5.836 124.551 118.700 0.025 0.000 2.499 402 N HA 0.749 5.489 4.740 -0.000 0.000 0.281 402 N C -0.340 175.249 175.510 0.130 0.000 1.098 402 N CA -0.280 52.760 53.050 -0.017 0.000 0.979 402 N CB 0.875 39.286 38.487 -0.126 0.000 1.121 402 N HN 0.804 nan 8.380 nan 0.000 0.466 403 W N 0.835 122.160 121.300 0.042 0.000 3.033 403 W HA 0.534 5.194 4.660 -0.000 0.000 0.336 403 W C -1.335 175.297 176.519 0.188 0.000 1.173 403 W CA -0.958 56.459 57.345 0.121 0.000 1.185 403 W CB 0.706 30.229 29.460 0.105 0.000 1.425 403 W HN 0.510 nan 8.180 nan 0.000 0.536 404 Q N 0.909 120.966 119.800 0.427 0.000 2.377 404 Q HA 0.531 4.871 4.340 -0.000 0.000 0.279 404 Q C -1.675 174.545 176.000 0.367 0.000 1.049 404 Q CA -0.684 55.270 55.803 0.251 0.000 0.825 404 Q CB 2.635 31.387 28.738 0.023 0.000 1.401 404 Q HN 0.380 nan 8.270 nan 0.000 0.404 405 T N 0.398 115.103 114.554 0.252 0.000 2.867 405 T HA 0.809 5.159 4.350 -0.000 0.000 0.282 405 T C -1.023 173.708 174.700 0.051 0.000 1.000 405 T CA 0.088 62.324 62.100 0.226 0.000 1.042 405 T CB 1.133 70.157 68.868 0.259 0.000 0.973 405 T HN 0.739 nan 8.240 nan 0.000 0.465 406 A N 3.526 126.367 122.820 0.034 0.000 2.532 406 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 406 A C -0.960 176.586 177.584 -0.063 0.000 1.143 406 A CA -0.748 51.280 52.037 -0.014 0.000 0.728 406 A CB 1.669 20.665 19.000 -0.007 0.000 1.317 406 A HN 0.795 nan 8.150 nan 0.000 0.414 407 E N -0.163 120.008 120.200 -0.048 0.000 2.314 407 E HA 0.452 4.802 4.350 -0.000 0.000 0.272 407 E C -1.845 174.747 176.600 -0.013 0.000 0.884 407 E CA -0.769 55.598 56.400 -0.055 0.000 0.753 407 E CB 1.867 31.563 29.700 -0.007 0.000 1.213 407 E HN 0.533 nan 8.360 nan 0.000 0.432 408 L N 4.356 125.576 121.223 -0.005 0.000 2.404 408 L HA 0.386 4.726 4.340 -0.000 0.000 0.277 408 L C 0.089 176.965 176.870 0.009 0.000 1.184 408 L CA 1.171 56.007 54.840 -0.006 0.000 1.013 408 L CB -0.175 41.876 42.059 -0.013 0.000 1.318 408 L HN 0.692 nan 8.230 nan 0.000 0.435 409 G N 3.689 112.496 108.800 0.012 0.000 2.757 409 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 409 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 409 G C -0.424 174.502 174.900 0.043 0.000 1.452 409 G CA -0.241 44.871 45.100 0.021 0.000 0.922 409 G HN 0.950 nan 8.290 nan 0.000 0.588 410 K N 1.886 122.316 120.400 0.049 0.000 2.320 410 K HA 0.379 4.699 4.320 -0.000 0.000 0.273 410 K C 1.677 178.307 176.600 0.049 0.000 1.146 410 K CA -0.199 56.121 56.287 0.056 0.000 1.144 410 K CB 0.318 32.851 32.500 0.055 0.000 0.878 410 K HN 1.325 nan 8.250 nan 0.000 0.458 411 V N 1.737 121.688 119.914 0.062 0.000 0.689 411 V HA -0.449 3.671 4.120 -0.000 0.000 0.092 411 V C 0.999 177.116 176.094 0.038 0.000 0.824 411 V CA 2.097 64.431 62.300 0.056 0.000 3.107 411 V CB -0.853 30.996 31.823 0.043 0.000 0.218 411 V HN 0.982 nan 8.190 nan 0.000 0.142 412 D N 0.676 121.091 120.400 0.025 0.000 2.924 412 D HA 0.027 4.667 4.640 -0.000 0.000 0.239 412 D C 1.217 177.525 176.300 0.013 0.000 1.198 412 D CA 0.400 54.410 54.000 0.016 0.000 0.958 412 D CB 0.366 41.173 40.800 0.010 0.000 1.169 412 D HN 0.447 nan 8.370 nan 0.000 0.438 413 Q N -0.259 119.550 119.800 0.014 0.000 2.263 413 Q HA 0.202 4.542 4.340 -0.000 0.000 0.218 413 Q C 1.095 177.093 176.000 -0.004 0.000 0.992 413 Q CA 0.243 56.049 55.803 0.005 0.000 0.844 413 Q CB -0.394 28.348 28.738 0.007 0.000 1.126 413 Q HN 0.271 nan 8.270 nan 0.000 0.547 414 G N -0.481 108.314 108.800 -0.008 0.000 2.502 414 G HA2 0.521 4.481 3.960 -0.000 0.000 0.305 414 G HA3 0.521 4.481 3.960 -0.000 0.000 0.305 414 G C -0.355 174.540 174.900 -0.009 0.000 1.190 414 G CA 0.089 45.178 45.100 -0.018 0.000 0.933 414 G HN 0.295 nan 8.290 nan 0.000 0.503 415 G N -1.833 106.959 108.800 -0.015 0.000 2.461 415 G HA2 0.700 4.660 3.960 -0.000 0.000 0.329 415 G HA3 0.700 4.660 3.960 -0.000 0.000 0.329 415 G C -0.213 174.683 174.900 -0.007 0.000 1.170 415 G CA -0.018 45.078 45.100 -0.007 0.000 0.935 415 G HN 1.055 nan 8.290 nan 0.000 0.492 416 G N -2.291 106.512 108.800 0.004 0.000 2.694 416 G HA2 0.756 4.716 3.960 -0.000 0.000 0.290 416 G HA3 0.756 4.716 3.960 -0.000 0.000 0.290 416 G C -0.595 174.317 174.900 0.020 0.000 1.386 416 G CA -0.257 44.850 45.100 0.011 0.000 0.872 416 G HN 1.667 nan 8.290 nan 0.000 0.475 417 G N -0.082 108.738 108.800 0.034 0.000 2.213 417 G HA2 0.556 4.516 3.960 -0.000 0.000 0.249 417 G HA3 0.556 4.516 3.960 -0.000 0.000 0.249 417 G C -0.350 174.602 174.900 0.086 0.000 2.618 417 G CA 0.291 45.430 45.100 0.066 0.000 0.788 417 G HN 1.241 nan 8.290 nan 0.000 0.498 418 T N -0.196 114.425 114.554 0.111 0.000 2.927 418 T HA 0.596 4.946 4.350 -0.000 0.000 0.281 418 T C 1.672 176.408 174.700 0.060 0.000 0.998 418 T CA -0.451 61.692 62.100 0.073 0.000 1.019 418 T CB 1.496 70.394 68.868 0.050 0.000 1.061 418 T HN 1.141 nan 8.240 nan 0.000 0.518 419 I N -0.819 119.723 120.570 -0.047 0.000 3.620 419 I HA 0.357 4.527 4.170 -0.000 0.000 0.305 419 I C 1.868 177.836 176.117 -0.249 0.000 1.243 419 I CA -0.277 60.898 61.300 -0.209 0.000 1.196 419 I CB -0.812 37.091 38.000 -0.162 0.000 1.004 419 I HN 0.671 nan 8.210 nan 0.000 0.487 420 A N 1.994 124.745 122.820 -0.114 0.000 1.929 420 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 420 A C 2.190 179.724 177.584 -0.084 0.000 1.176 420 A CA 1.579 53.570 52.037 -0.076 0.000 0.628 420 A CB -0.894 18.110 19.000 0.006 0.000 0.816 420 A HN 0.780 nan 8.150 nan 0.000 0.444 421 Y N -0.730 119.542 120.300 -0.047 0.000 2.373 421 Y HA 0.041 4.591 4.550 -0.000 0.000 0.293 421 Y C 1.664 177.513 175.900 -0.085 0.000 1.129 421 Y CA 0.731 58.798 58.100 -0.054 0.000 1.226 421 Y CB -0.713 37.721 38.460 -0.042 0.000 1.000 421 Y HN 0.208 nan 8.280 nan 0.000 0.549 422 I N 0.445 120.485 120.570 -0.883 0.000 2.264 422 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 422 I C 2.100 178.003 176.117 -0.356 0.000 1.111 422 I CA 1.574 62.480 61.300 -0.658 0.000 1.382 422 I CB -0.282 37.338 38.000 -0.634 0.000 1.060 422 I HN 0.331 nan 8.210 nan 0.000 0.418 423 L N -0.115 120.949 121.223 -0.265 0.000 2.463 423 L HA 0.138 4.478 4.340 -0.000 0.000 0.219 423 L C 2.600 179.451 176.870 -0.032 0.000 1.088 423 L CA 0.333 55.092 54.840 -0.135 0.000 0.849 423 L CB -0.271 41.684 42.059 -0.174 0.000 1.012 423 L HN 0.131 nan 8.230 nan 0.000 0.468 424 A N -0.215 122.568 122.820 -0.062 0.000 2.121 424 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 424 A C 2.059 179.636 177.584 -0.011 0.000 1.154 424 A CA 1.155 53.186 52.037 -0.011 0.000 0.679 424 A CB -0.401 18.602 19.000 0.005 0.000 0.795 424 A HN 0.437 nan 8.150 nan 0.000 0.458 425 E N -1.285 118.849 120.200 -0.110 0.000 2.331 425 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 425 E C 1.066 177.565 176.600 -0.168 0.000 1.008 425 E CA 1.123 57.420 56.400 -0.171 0.000 0.843 425 E CB -0.177 29.338 29.700 -0.309 0.000 0.761 425 E HN 0.862 nan 8.360 nan 0.000 0.507 426 Y N -1.509 118.818 120.300 0.044 0.000 2.420 426 Y HA 0.125 4.675 4.550 -0.000 0.000 0.292 426 Y C 1.770 177.788 175.900 0.197 0.000 1.119 426 Y CA 0.430 58.597 58.100 0.113 0.000 1.229 426 Y CB 0.954 39.491 38.460 0.128 0.000 1.026 426 Y HN 0.204 nan 8.280 nan 0.000 0.554 427 G N -0.630 108.310 108.800 0.233 0.000 2.205 427 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.180 427 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.180 427 G C 0.237 175.038 174.900 -0.165 0.000 1.004 427 G CA -0.371 44.799 45.100 0.116 0.000 0.670 427 G HN 0.075 nan 8.290 nan 0.000 0.496 428 M N 0.474 120.040 119.600 -0.056 0.000 2.150 428 M HA 0.246 4.726 4.480 -0.000 0.000 0.278 428 M C 0.573 176.737 176.300 -0.226 0.000 1.213 428 M CA 0.656 55.877 55.300 -0.132 0.000 1.147 428 M CB 0.163 32.736 32.600 -0.044 0.000 1.371 428 M HN -0.022 nan 8.290 nan 0.000 0.444 429 Q N 1.820 121.406 119.800 -0.356 0.000 2.509 429 Q HA 0.411 4.751 4.340 -0.000 0.000 0.236 429 Q C -1.194 174.402 176.000 -0.675 0.000 1.073 429 Q CA -0.188 55.224 55.803 -0.651 0.000 0.867 429 Q CB 0.684 28.763 28.738 -1.098 0.000 1.181 429 Q HN 0.439 nan 8.270 nan 0.000 0.526 430 V N 2.723 122.479 119.914 -0.263 0.000 2.975 430 V HA 0.664 4.784 4.120 -0.000 0.000 0.318 430 V C 0.113 176.283 176.094 0.126 0.000 1.077 430 V CA -0.901 61.371 62.300 -0.046 0.000 1.000 430 V CB 2.267 34.070 31.823 -0.033 0.000 1.066 430 V HN 0.657 nan 8.190 nan 0.000 0.452 431 I N 0.121 120.782 120.570 0.151 0.000 2.828 431 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 431 I C -1.567 174.547 176.117 -0.004 0.000 1.459 431 I CA -0.407 60.979 61.300 0.142 0.000 1.015 431 I CB 2.385 40.546 38.000 0.269 0.000 1.345 431 I HN 0.587 nan 8.210 nan 0.000 0.449 432 D N 5.910 126.291 120.400 -0.032 0.000 2.312 432 D HA 0.363 5.003 4.640 -0.000 0.000 0.252 432 D C -0.747 175.398 176.300 -0.259 0.000 1.150 432 D CA 0.136 54.073 54.000 -0.104 0.000 0.870 432 D CB 1.351 42.121 40.800 -0.050 0.000 1.153 432 D HN 0.415 nan 8.370 nan 0.000 0.457 433 C N 1.074 120.204 119.300 -0.282 0.000 3.157 433 C HA 0.978 5.438 4.460 -0.000 0.000 0.368 433 C C 0.607 175.499 174.990 -0.164 0.000 1.623 433 C CA -0.254 58.533 59.018 -0.385 0.000 1.530 433 C CB 1.452 28.948 27.740 -0.406 0.000 2.152 433 C HN 0.832 nan 8.230 nan 0.000 0.456 434 G N -0.529 108.201 108.800 -0.117 0.000 2.340 434 G HA2 0.338 4.298 3.960 -0.000 0.000 0.527 434 G HA3 0.338 4.298 3.960 -0.000 0.000 0.527 434 G C -1.538 173.327 174.900 -0.057 0.000 1.381 434 G CA -0.341 44.732 45.100 -0.044 0.000 1.001 434 G HN 0.824 nan 8.290 nan 0.000 0.626 435 V N 0.175 120.067 119.914 -0.036 0.000 2.997 435 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 435 V C 1.178 177.266 176.094 -0.010 0.000 1.066 435 V CA 0.001 62.286 62.300 -0.024 0.000 1.039 435 V CB 1.503 33.318 31.823 -0.013 0.000 1.081 435 V HN 1.975 nan 8.190 nan 0.000 0.467 436 A N 3.486 126.309 122.820 0.007 0.000 2.274 436 A HA 0.738 5.058 4.320 -0.000 0.000 0.309 436 A C -0.514 177.074 177.584 0.007 0.000 1.226 436 A CA -0.375 51.665 52.037 0.005 0.000 0.853 436 A CB 0.096 19.108 19.000 0.021 0.000 1.146 436 A HN 0.748 nan 8.150 nan 0.000 0.518 437 L N 1.440 122.656 121.223 -0.013 0.000 2.335 437 L HA 0.599 4.939 4.340 -0.000 0.000 0.268 437 L C -0.819 176.032 176.870 -0.031 0.000 1.016 437 L CA -1.078 53.753 54.840 -0.016 0.000 0.805 437 L CB 1.551 43.596 42.059 -0.024 0.000 1.311 437 L HN 0.555 nan 8.230 nan 0.000 0.456 438 L N 1.987 123.188 121.223 -0.038 0.000 2.365 438 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 438 L C -0.242 176.595 176.870 -0.054 0.000 1.000 438 L CA -0.169 54.639 54.840 -0.053 0.000 0.819 438 L CB 1.343 43.363 42.059 -0.064 0.000 1.284 438 L HN 0.830 nan 8.230 nan 0.000 0.418 442 A N 1.232 124.171 122.820 0.197 0.000 2.294 442 A HA 0.462 4.782 4.320 -0.000 0.000 0.330 442 A C -1.762 175.840 177.584 0.030 0.000 1.133 442 A CA -1.516 50.599 52.037 0.129 0.000 0.836 442 A CB 0.926 19.967 19.000 0.067 0.000 1.190 442 A HN -0.068 nan 8.150 nan 0.000 0.492 443 P HA -0.081 nan 4.420 nan 0.000 0.219 443 P C -0.653 176.348 177.300 -0.499 0.000 1.146 443 P CA 1.313 64.087 63.100 -0.543 0.000 0.808 443 P CB 0.106 31.288 31.700 -0.863 0.000 0.779 444 W N 0.081 121.336 121.300 -0.076 0.000 2.587 444 W HA 0.339 4.999 4.660 -0.000 0.000 0.324 444 W C -0.160 176.327 176.519 -0.053 0.000 1.008 444 W CA -0.557 56.766 57.345 -0.038 0.000 1.265 444 W CB 1.225 30.654 29.460 -0.052 0.000 1.328 444 W HN -0.249 nan 8.180 nan 0.000 0.432 445 E N 2.779 123.046 120.200 0.113 0.000 2.222 445 E HA 0.692 5.042 4.350 -0.000 0.000 0.267 445 E C -0.527 176.084 176.600 0.017 0.000 0.963 445 E CA -1.001 55.420 56.400 0.035 0.000 0.837 445 E CB 2.220 31.917 29.700 -0.005 0.000 1.183 445 E HN 0.269 nan 8.360 nan 0.000 0.403 446 I N 1.144 121.685 120.570 -0.048 0.000 2.646 446 I HA 0.372 4.542 4.170 -0.000 0.000 0.299 446 I C -0.455 175.657 176.117 -0.008 0.000 1.036 446 I CA -0.586 60.662 61.300 -0.086 0.000 1.074 446 I CB 1.917 39.755 38.000 -0.269 0.000 1.258 446 I HN 0.531 nan 8.210 nan 0.000 0.430 447 S N 2.161 117.892 115.700 0.050 0.000 2.579 447 S HA 0.461 4.931 4.470 -0.000 0.000 0.272 447 S C -0.826 173.865 174.600 0.151 0.000 1.141 447 S CA -0.792 57.459 58.200 0.086 0.000 0.843 447 S CB 1.852 65.101 63.200 0.081 0.000 1.122 447 S HN 0.524 nan 8.310 nan 0.000 0.468 448 S N 0.549 116.347 115.700 0.163 0.000 2.430 448 S HA 0.296 4.766 4.470 -0.000 0.000 0.289 448 S C 0.994 175.723 174.600 0.215 0.000 1.143 448 S CA -0.710 57.637 58.200 0.245 0.000 1.067 448 S CB 0.250 63.604 63.200 0.257 0.000 0.964 448 S HN 0.707 nan 8.310 nan 0.000 0.485 449 K N 3.655 124.242 120.400 0.312 0.000 2.074 449 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 449 K C 2.272 178.850 176.600 -0.037 0.000 1.048 449 K CA 1.589 58.035 56.287 0.266 0.000 0.926 449 K CB -0.431 32.370 32.500 0.502 0.000 0.713 449 K HN 0.727 nan 8.250 nan 0.000 0.444 450 A N 2.264 124.982 122.820 -0.171 0.000 1.883 450 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 450 A C 1.773 179.197 177.584 -0.266 0.000 1.186 450 A CA 2.067 53.730 52.037 -0.623 0.000 0.624 450 A CB -0.485 17.943 19.000 -0.952 0.000 0.822 450 A HN 0.224 nan 8.150 nan 0.000 0.444 451 D N 0.071 120.412 120.400 -0.098 0.000 2.097 451 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 451 D C 1.963 178.220 176.300 -0.073 0.000 0.989 451 D CA 1.401 55.368 54.000 -0.055 0.000 0.827 451 D CB -0.444 40.362 40.800 0.010 0.000 0.966 451 D HN 0.548 nan 8.370 nan 0.000 0.456 452 I N 0.438 120.990 120.570 -0.031 0.000 2.087 452 I HA -0.361 3.809 4.170 -0.000 0.000 0.240 452 I C 2.465 178.553 176.117 -0.047 0.000 1.054 452 I CA 1.373 62.669 61.300 -0.005 0.000 1.311 452 I CB -0.563 37.486 38.000 0.082 0.000 1.024 452 I HN -0.001 nan 8.210 nan 0.000 0.402 453 Y N 1.908 122.051 120.300 -0.261 0.000 2.030 453 Y HA -0.369 4.181 4.550 -0.000 0.000 0.274 453 Y C 2.592 178.350 175.900 -0.236 0.000 1.153 453 Y CA 2.286 60.183 58.100 -0.338 0.000 1.115 453 Y CB -0.686 37.240 38.460 -0.890 0.000 0.969 453 Y HN 0.113 nan 8.280 nan 0.000 0.488 454 E N -0.466 119.579 120.200 -0.258 0.000 2.108 454 E HA -0.233 4.117 4.350 -0.000 0.000 0.203 454 E C 2.240 178.676 176.600 -0.273 0.000 1.022 454 E CA 2.572 58.827 56.400 -0.243 0.000 0.823 454 E CB -0.687 28.960 29.700 -0.089 0.000 0.744 454 E HN 0.569 nan 8.360 nan 0.000 0.456 455 T N 0.221 114.612 114.554 -0.272 0.000 2.635 455 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 455 T C 1.773 176.086 174.700 -0.646 0.000 1.040 455 T CA 1.764 63.599 62.100 -0.442 0.000 1.156 455 T CB -0.308 68.295 68.868 -0.442 0.000 0.863 455 T HN 0.208 nan 8.240 nan 0.000 0.430 456 K N 0.863 120.992 120.400 -0.451 0.000 2.020 456 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 456 K C 2.130 178.594 176.600 -0.226 0.000 1.050 456 K CA 1.766 57.870 56.287 -0.306 0.000 0.929 456 K CB -0.210 32.212 32.500 -0.130 0.000 0.714 456 K HN 0.215 nan 8.250 nan 0.000 0.443 457 N N 0.261 118.782 118.700 -0.298 0.000 2.137 457 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 457 N C 1.869 177.326 175.510 -0.088 0.000 1.017 457 N CA 1.468 54.391 53.050 -0.213 0.000 0.859 457 N CB -0.805 37.484 38.487 -0.330 0.000 1.002 457 N HN 0.447 nan 8.380 nan 0.000 0.428 458 G N 0.090 108.817 108.800 -0.122 0.000 2.440 458 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 458 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 458 G C 1.451 176.436 174.900 0.141 0.000 1.154 458 G CA 0.468 45.566 45.100 -0.004 0.000 0.767 458 G HN 0.393 nan 8.290 nan 0.000 0.552 459 Y N 1.715 122.006 120.300 -0.014 0.000 2.109 459 Y HA -0.209 4.341 4.550 -0.000 0.000 0.285 459 Y C 3.476 179.440 175.900 0.107 0.000 1.131 459 Y CA 1.060 59.172 58.100 0.020 0.000 1.121 459 Y CB -0.269 38.187 38.460 -0.007 0.000 0.987 459 Y HN 0.352 nan 8.280 nan 0.000 0.495 460 S N 0.891 116.728 115.700 0.228 0.000 2.387 460 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 460 S C 1.772 176.457 174.600 0.142 0.000 1.035 460 S CA 0.939 59.224 58.200 0.143 0.000 1.014 460 S CB -0.833 62.408 63.200 0.068 0.000 0.836 460 S HN 0.360 nan 8.310 nan 0.000 0.466 461 A N -0.296 122.608 122.820 0.141 0.000 2.281 461 A HA 0.435 4.755 4.320 -0.000 0.000 0.231 461 A C 0.859 178.579 177.584 0.227 0.000 1.317 461 A CA -0.026 52.089 52.037 0.131 0.000 0.959 461 A CB -1.014 18.041 19.000 0.092 0.000 0.900 461 A HN 0.581 nan 8.150 nan 0.000 0.497 462 F N -0.307 119.672 119.950 0.049 0.000 2.772 462 F HA 0.243 4.770 4.527 -0.000 0.000 0.316 462 F C 1.175 176.996 175.800 0.035 0.000 1.114 462 F CA -0.557 57.471 58.000 0.047 0.000 1.191 462 F CB 0.133 39.175 39.000 0.070 0.000 1.065 462 F HN 0.257 nan 8.300 nan 0.000 0.534 463 L N -1.095 120.139 121.223 0.018 0.000 2.095 463 L HA 0.311 4.651 4.340 -0.000 0.000 0.204 463 L C -0.157 176.647 176.870 -0.110 0.000 1.080 463 L CA 1.049 55.857 54.840 -0.053 0.000 0.759 463 L CB -0.305 41.756 42.059 0.003 0.000 0.914 463 L HN 0.067 nan 8.230 nan 0.000 0.439 464 N N -1.076 117.580 118.700 -0.074 0.000 2.823 464 N HA 0.311 5.051 4.740 -0.000 0.000 0.251 464 N C -1.419 174.064 175.510 -0.044 0.000 1.392 464 N CA -0.636 52.369 53.050 -0.074 0.000 0.864 464 N CB 1.407 39.865 38.487 -0.049 0.000 1.481 464 N HN 0.316 nan 8.380 nan 0.000 0.508 465 N N 0.000 118.674 118.700 -0.043 0.000 1.763 465 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 465 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 465 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667