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_C 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 0.000 176.853 176.870 -0.028 0.000 1.165 5 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 5 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 6 L N 1.014 122.216 121.223 -0.036 0.000 2.319 6 L HA 0.549 4.890 4.340 0.002 0.000 0.267 6 L C -0.249 176.581 176.870 -0.066 0.000 1.011 6 L CA -0.676 54.141 54.840 -0.039 0.000 0.818 6 L CB 1.838 43.879 42.059 -0.031 0.000 1.316 6 L HN -0.093 nan 8.230 nan 0.000 0.432 7 K N 1.386 121.741 120.400 -0.074 0.000 2.208 7 K HA 0.580 4.901 4.320 0.002 0.000 0.247 7 K C -1.306 175.217 176.600 -0.129 0.000 0.953 7 K CA -0.601 55.601 56.287 -0.141 0.000 0.837 7 K CB 2.204 34.590 32.500 -0.190 0.000 1.131 7 K HN 0.555 nan 8.250 nan 0.000 0.431 8 E N 1.284 121.360 120.200 -0.208 0.000 2.321 8 E HA 0.147 4.498 4.350 0.002 0.000 0.281 8 E C -0.828 175.627 176.600 -0.242 0.000 0.910 8 E CA -0.307 56.016 56.400 -0.128 0.000 0.770 8 E CB 0.881 30.525 29.700 -0.094 0.000 1.225 8 E HN 0.526 nan 8.360 nan 0.000 0.417 9 Y N 2.942 123.112 120.300 -0.216 0.000 2.583 9 Y HA 0.153 4.704 4.550 0.002 0.000 0.293 9 Y C 0.656 176.420 175.900 -0.228 0.000 1.157 9 Y CA 0.380 58.317 58.100 -0.272 0.000 1.315 9 Y CB 0.168 38.465 38.460 -0.270 0.000 1.021 9 Y HN 0.471 nan 8.280 nan 0.000 0.536 10 K N 0.318 120.682 120.400 -0.061 0.000 1.135 10 K HA -0.312 4.009 4.320 0.002 0.000 0.764 10 K C -0.414 176.160 176.600 -0.044 0.000 1.864 10 K CA 0.819 57.066 56.287 -0.067 0.000 1.361 10 K CB -0.470 31.970 32.500 -0.100 0.000 2.469 10 K HN 0.357 nan 8.250 nan 0.000 0.418 11 N N -0.373 118.309 118.700 -0.029 0.000 2.384 11 N HA 0.402 5.143 4.740 0.002 0.000 0.301 11 N C 0.586 176.044 175.510 -0.086 0.000 1.133 11 N CA 0.364 53.419 53.050 0.009 0.000 0.853 11 N CB 1.790 40.346 38.487 0.115 0.000 1.241 11 N HN 0.546 nan 8.380 nan 0.000 0.502 12 A N 2.597 125.317 122.820 -0.166 0.000 1.877 12 A HA -0.065 4.256 4.320 0.002 0.000 0.216 12 A C 0.443 177.587 177.584 -0.734 0.000 1.186 12 A CA 0.854 52.571 52.037 -0.534 0.000 0.620 12 A CB -0.655 18.006 19.000 -0.565 0.000 0.822 12 A HN 0.748 nan 8.150 nan 0.000 0.443 13 W N -0.589 120.635 121.300 -0.125 0.000 1.673 13 W HA 0.323 4.984 4.660 0.002 0.000 0.369 13 W C 1.199 177.706 176.519 -0.019 0.000 1.661 13 W CA 0.390 57.774 57.345 0.065 0.000 1.821 13 W CB 0.045 29.608 29.460 0.172 0.000 1.427 13 W HN 0.503 nan 8.180 nan 0.000 0.755 14 D N -1.302 119.296 120.400 0.331 0.000 4.365 14 D HA -0.386 4.255 4.640 0.002 0.000 0.198 14 D C 1.639 178.011 176.300 0.121 0.000 0.997 14 D CA 2.105 56.208 54.000 0.172 0.000 2.182 14 D CB -1.516 39.345 40.800 0.102 0.000 1.147 14 D HN 0.427 nan 8.370 nan 0.000 0.409 15 K N 1.371 121.783 120.400 0.021 0.000 2.089 15 K HA -0.205 4.116 4.320 0.002 0.000 0.210 15 K C 1.958 178.613 176.600 0.092 0.000 1.048 15 K CA 1.648 57.926 56.287 -0.014 0.000 0.926 15 K CB -0.433 31.982 32.500 -0.142 0.000 0.714 15 K HN 0.327 nan 8.250 nan 0.000 0.448 16 Y N 1.052 121.436 120.300 0.140 0.000 2.285 16 Y HA -0.194 4.357 4.550 0.002 0.000 0.227 16 Y C 1.977 177.970 175.900 0.155 0.000 1.003 16 Y CA 1.314 59.521 58.100 0.178 0.000 1.003 16 Y CB -1.223 37.391 38.460 0.256 0.000 0.994 16 Y HN 0.334 nan 8.280 nan 0.000 0.500 17 D N -1.703 118.933 120.400 0.394 0.000 3.910 17 D HA -0.413 4.228 4.640 0.002 0.000 0.153 17 D C 0.973 177.365 176.300 0.154 0.000 0.802 17 D CA 2.629 56.760 54.000 0.219 0.000 1.009 17 D CB -0.942 39.958 40.800 0.167 0.000 0.453 17 D HN 0.507 nan 8.370 nan 0.000 0.422 18 D N -1.338 119.133 120.400 0.119 0.000 2.921 18 D HA -0.324 4.317 4.640 0.002 0.000 0.202 18 D C 0.858 177.189 176.300 0.052 0.000 1.082 18 D CA 2.309 56.363 54.000 0.090 0.000 1.014 18 D CB -0.345 40.526 40.800 0.117 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.720 117.703 120.400 0.038 0.000 3.507 19 K HA -0.327 3.995 4.320 0.002 0.000 0.287 19 K C 1.410 177.993 176.600 -0.029 0.000 0.922 19 K CA 2.344 58.631 56.287 -0.001 0.000 1.216 19 K CB -1.591 30.910 32.500 0.002 0.000 1.428 19 K HN 0.576 nan 8.250 nan 0.000 0.453 20 Q N -0.018 119.778 119.800 -0.007 0.000 2.103 20 Q HA 0.234 4.575 4.340 0.002 0.000 0.193 20 Q C 1.914 177.881 176.000 -0.054 0.000 0.986 20 Q CA 0.855 56.647 55.803 -0.019 0.000 0.834 20 Q CB -0.125 28.626 28.738 0.022 0.000 0.915 20 Q HN 0.200 nan 8.270 nan 0.000 0.483 21 L N 1.367 122.594 121.223 0.007 0.000 2.058 21 L HA -0.365 3.976 4.340 0.002 0.000 0.226 21 L C 2.495 179.205 176.870 -0.266 0.000 1.089 21 L CA 1.755 56.587 54.840 -0.014 0.000 0.799 21 L CB -0.620 41.545 42.059 0.177 0.000 0.900 21 L HN 0.242 nan 8.230 nan 0.000 0.442 22 K N -0.388 119.849 120.400 -0.271 0.000 1.977 22 K HA -0.283 4.038 4.320 0.002 0.000 0.218 22 K C 2.065 178.182 176.600 -0.806 0.000 1.051 22 K CA 2.075 57.966 56.287 -0.660 0.000 0.953 22 K CB -0.299 32.040 32.500 -0.269 0.000 0.727 22 K HN 0.160 nan 8.250 nan 0.000 0.445 23 E N 0.728 120.685 120.200 -0.406 0.000 2.147 23 E HA -0.178 4.173 4.350 0.002 0.000 0.199 23 E C 1.521 177.940 176.600 -0.302 0.000 1.005 23 E CA 1.134 57.347 56.400 -0.311 0.000 0.810 23 E CB -0.003 29.591 29.700 -0.175 0.000 0.736 23 E HN 0.063 nan 8.360 nan 0.000 0.460 24 V N 0.768 120.520 119.914 -0.269 0.000 3.330 24 V HA -0.124 3.997 4.120 0.002 0.000 0.273 24 V C 1.109 177.118 176.094 -0.142 0.000 1.179 24 V CA 1.656 63.867 62.300 -0.147 0.000 1.174 24 V CB -1.083 30.710 31.823 -0.050 0.000 0.794 24 V HN 0.489 nan 8.190 nan 0.000 0.527 25 F N -2.153 117.568 119.950 -0.381 0.000 2.532 25 F HA 0.507 5.035 4.527 0.002 0.000 0.372 25 F C 1.852 177.547 175.800 -0.176 0.000 0.806 25 F CA 0.251 58.045 58.000 -0.343 0.000 0.992 25 F CB -0.415 38.098 39.000 -0.812 0.000 0.990 25 F HN -0.118 nan 8.300 nan 0.000 0.632 26 A N 1.813 124.074 122.820 -0.932 0.000 1.940 26 A HA -0.116 4.205 4.320 0.002 0.000 0.221 26 A C 2.000 179.487 177.584 -0.161 0.000 1.190 26 A CA 2.741 54.493 52.037 -0.475 0.000 0.647 26 A CB -1.015 17.678 19.000 -0.512 0.000 0.821 26 A HN 0.574 nan 8.150 nan 0.000 0.457 27 L N -2.593 118.519 121.223 -0.185 0.000 2.672 27 L HA 0.217 4.558 4.340 0.002 0.000 0.236 27 L C 2.408 179.262 176.870 -0.027 0.000 1.092 27 L CA 0.270 55.031 54.840 -0.131 0.000 0.887 27 L CB -0.183 41.741 42.059 -0.225 0.000 1.168 27 L HN 0.435 nan 8.230 nan 0.000 0.502 28 G N 0.524 109.321 108.800 -0.005 0.000 2.844 28 G HA2 -0.253 3.708 3.960 0.002 0.000 0.211 28 G HA3 -0.253 3.708 3.960 0.002 0.000 0.211 28 G C 0.983 176.040 174.900 0.261 0.000 1.368 28 G CA 1.071 46.242 45.100 0.117 0.000 0.815 28 G HN 0.176 nan 8.290 nan 0.000 0.649 29 D N 0.007 120.588 120.400 0.301 0.000 2.117 29 D HA -0.054 4.587 4.640 0.002 0.000 0.198 29 D C 1.679 178.173 176.300 0.324 0.000 0.982 29 D CA 0.264 54.469 54.000 0.341 0.000 0.828 29 D CB -0.133 40.867 40.800 0.333 0.000 0.967 29 D HN 0.004 nan 8.370 nan 0.000 0.464 30 R N 0.368 121.042 120.500 0.290 0.000 3.152 30 R HA -0.009 4.332 4.340 0.002 0.000 0.209 30 R C -0.339 176.172 176.300 0.351 0.000 1.649 30 R CA 0.166 56.421 56.100 0.258 0.000 1.185 30 R CB -1.093 29.280 30.300 0.122 0.000 1.258 30 R HN 0.137 nan 8.270 nan 0.000 0.656 31 F N 1.414 121.527 119.950 0.272 0.000 1.717 31 F HA -0.004 4.524 4.527 0.002 0.000 0.259 31 F C 0.600 176.536 175.800 0.227 0.000 1.252 31 F CA 0.118 58.297 58.000 0.298 0.000 1.273 31 F CB -0.204 38.895 39.000 0.165 0.000 2.021 31 F HN 0.131 nan 8.300 nan 0.000 0.124 32 K N 1.508 122.064 120.400 0.260 0.000 1.969 32 K HA -0.108 4.213 4.320 0.002 0.000 0.216 32 K C 1.761 178.212 176.600 -0.248 0.000 1.048 32 K CA 2.179 58.517 56.287 0.085 0.000 0.948 32 K CB -1.083 31.655 32.500 0.398 0.000 0.726 32 K HN 0.521 nan 8.250 nan 0.000 0.442 33 N N -0.287 118.224 118.700 -0.315 0.000 2.013 33 N HA -0.223 4.518 4.740 0.002 0.000 0.195 33 N C 1.861 177.243 175.510 -0.214 0.000 1.051 33 N CA 1.450 54.159 53.050 -0.569 0.000 0.851 33 N CB -0.256 38.139 38.487 -0.154 0.000 1.044 33 N HN 0.124 nan 8.380 nan 0.000 0.422 34 F N 1.649 121.540 119.950 -0.098 0.000 2.167 34 F HA -0.218 4.311 4.527 0.002 0.000 0.301 34 F C 2.001 177.761 175.800 -0.067 0.000 1.066 34 F CA 1.396 59.384 58.000 -0.019 0.000 1.285 34 F CB -0.260 38.789 39.000 0.081 0.000 1.032 34 F HN 0.203 nan 8.300 nan 0.000 0.495 35 I N -1.680 118.703 120.570 -0.313 0.000 3.265 35 I HA -0.107 4.064 4.170 0.002 0.000 0.282 35 I C 2.404 178.336 176.117 -0.310 0.000 1.207 35 I CA 0.739 61.800 61.300 -0.399 0.000 1.449 35 I CB -0.221 37.577 38.000 -0.337 0.000 1.121 35 I HN 0.177 nan 8.210 nan 0.000 0.442 36 S N 2.285 117.786 115.700 -0.331 0.000 2.351 36 S HA -0.208 4.263 4.470 0.002 0.000 0.220 36 S C 1.472 175.943 174.600 -0.216 0.000 1.035 36 S CA 2.015 60.037 58.200 -0.295 0.000 1.031 36 S CB -0.491 62.406 63.200 -0.505 0.000 0.928 36 S HN 0.664 nan 8.310 nan 0.000 0.433 37 N N 0.512 119.079 118.700 -0.221 0.000 2.542 37 N HA 0.054 4.796 4.740 0.002 0.000 0.234 37 N C 0.653 176.080 175.510 -0.140 0.000 1.257 37 N CA 0.387 53.345 53.050 -0.154 0.000 0.883 37 N CB -0.809 37.593 38.487 -0.140 0.000 1.197 37 N HN 0.448 nan 8.380 nan 0.000 0.488 38 C N -0.695 118.512 119.300 -0.155 0.000 2.854 38 C HA 0.252 4.713 4.460 0.002 0.000 0.524 38 C C 1.605 176.556 174.990 -0.065 0.000 1.332 38 C CA -0.261 58.679 59.018 -0.130 0.000 2.553 38 C CB 0.330 27.939 27.740 -0.217 0.000 3.360 38 C HN 0.369 nan 8.230 nan 0.000 0.541 39 K N 1.698 122.052 120.400 -0.076 0.000 2.410 39 K HA 0.155 4.476 4.320 0.002 0.000 0.200 39 K C -0.541 176.055 176.600 -0.008 0.000 1.023 39 K CA 0.566 56.836 56.287 -0.029 0.000 1.149 39 K CB 0.188 32.657 32.500 -0.052 0.000 0.859 39 K HN 0.586 nan 8.250 nan 0.000 0.514 40 T N -0.544 113.995 114.554 -0.025 0.000 3.566 40 T HA 0.236 4.587 4.350 0.002 0.000 0.330 40 T C -0.147 174.529 174.700 -0.039 0.000 0.877 40 T CA -0.766 61.320 62.100 -0.023 0.000 1.030 40 T CB 1.119 69.956 68.868 -0.053 0.000 1.033 40 T HN 0.030 nan 8.240 nan 0.000 0.463 41 E N 1.020 121.184 120.200 -0.060 0.000 2.606 41 E HA 0.137 4.488 4.350 0.002 0.000 0.224 41 E C 0.600 177.183 176.600 -0.028 0.000 0.930 41 E CA -0.415 55.955 56.400 -0.050 0.000 1.125 41 E CB 1.132 30.710 29.700 -0.204 0.000 1.123 41 E HN 0.265 nan 8.360 nan 0.000 0.522 42 R N 1.843 122.312 120.500 -0.052 0.000 2.487 42 R HA 0.075 4.416 4.340 0.002 0.000 0.288 42 R C -0.803 175.493 176.300 -0.006 0.000 1.394 42 R CA -0.060 56.029 56.100 -0.018 0.000 1.155 42 R CB 0.133 30.429 30.300 -0.007 0.000 1.156 42 R HN -0.048 nan 8.270 nan 0.000 0.553 43 E N 0.837 121.033 120.200 -0.006 0.000 2.292 43 E HA -0.291 4.060 4.350 0.002 0.000 0.232 43 E C 0.805 177.391 176.600 -0.022 0.000 1.451 43 E CA 1.360 57.751 56.400 -0.014 0.000 0.705 43 E CB -1.956 27.736 29.700 -0.014 0.000 1.169 43 E HN 0.696 nan 8.360 nan 0.000 0.373 44 C N -3.316 115.973 119.300 -0.019 0.000 2.693 44 C HA 0.357 4.818 4.460 0.002 0.000 0.286 44 C C 2.007 176.970 174.990 -0.045 0.000 1.277 44 C CA -0.321 58.684 59.018 -0.021 0.000 1.705 44 C CB -0.952 26.790 27.740 0.004 0.000 1.879 44 C HN 0.332 nan 8.230 nan 0.000 0.607 45 V N 2.083 121.962 119.914 -0.058 0.000 2.453 45 V HA -0.229 3.892 4.120 0.002 0.000 0.252 45 V C 2.766 178.783 176.094 -0.128 0.000 1.068 45 V CA 2.748 64.991 62.300 -0.095 0.000 1.070 45 V CB -1.393 30.372 31.823 -0.095 0.000 0.664 45 V HN 0.682 nan 8.190 nan 0.000 0.461 46 T N -0.074 114.419 114.554 -0.101 0.000 2.607 46 T HA -0.256 4.095 4.350 0.002 0.000 0.267 46 T C 1.763 176.386 174.700 -0.128 0.000 1.049 46 T CA 2.088 64.118 62.100 -0.115 0.000 1.162 46 T CB -0.284 68.540 68.868 -0.072 0.000 0.863 46 T HN 0.652 nan 8.240 nan 0.000 0.424 47 E N 0.636 120.784 120.200 -0.087 0.000 2.013 47 E HA -0.137 4.214 4.350 0.002 0.000 0.202 47 E C 2.277 178.828 176.600 -0.082 0.000 1.018 47 E CA 0.978 57.335 56.400 -0.072 0.000 0.834 47 E CB -0.411 29.266 29.700 -0.038 0.000 0.770 47 E HN 0.166 nan 8.360 nan 0.000 0.459 48 L N 1.112 122.290 121.223 -0.075 0.000 2.081 48 L HA -0.213 4.128 4.340 0.002 0.000 0.212 48 L C 2.253 179.059 176.870 -0.108 0.000 1.080 48 L CA 1.597 56.394 54.840 -0.071 0.000 0.754 48 L CB -0.539 41.480 42.059 -0.066 0.000 0.893 48 L HN 0.277 nan 8.230 nan 0.000 0.433 49 I N -0.593 119.858 120.570 -0.198 0.000 2.406 49 I HA -0.297 3.874 4.170 0.002 0.000 0.249 49 I C 2.504 178.512 176.117 -0.181 0.000 1.122 49 I CA 0.851 61.948 61.300 -0.339 0.000 1.431 49 I CB -0.120 37.525 38.000 -0.592 0.000 1.087 49 I HN 0.235 nan 8.210 nan 0.000 0.424 50 K N 0.408 120.685 120.400 -0.204 0.000 2.148 50 K HA -0.149 4.172 4.320 0.002 0.000 0.204 50 K C 1.957 178.481 176.600 -0.126 0.000 1.050 50 K CA 1.536 57.657 56.287 -0.277 0.000 0.942 50 K CB 0.039 32.320 32.500 -0.365 0.000 0.724 50 K HN 0.179 nan 8.250 nan 0.000 0.446 51 T N 1.057 115.577 114.554 -0.056 0.000 2.746 51 T HA -0.040 4.311 4.350 0.002 0.000 0.267 51 T C 0.981 175.716 174.700 0.060 0.000 1.039 51 T CA 0.993 63.099 62.100 0.011 0.000 1.142 51 T CB -0.186 68.689 68.868 0.011 0.000 0.866 51 T HN 0.420 nan 8.240 nan 0.000 0.444 52 A N 0.770 123.637 122.820 0.079 0.000 2.256 52 A HA 0.345 4.666 4.320 0.002 0.000 0.276 52 A C 0.939 178.633 177.584 0.184 0.000 1.259 52 A CA -0.298 51.840 52.037 0.168 0.000 0.813 52 A CB -0.016 19.152 19.000 0.280 0.000 1.200 52 A HN 0.390 nan 8.150 nan 0.000 0.506 53 E N -2.139 118.184 120.200 0.205 0.000 3.065 53 E HA -0.224 4.127 4.350 0.002 0.000 0.277 53 E C 0.740 177.510 176.600 0.284 0.000 1.008 53 E CA 1.323 57.827 56.400 0.174 0.000 0.864 53 E CB -1.319 28.363 29.700 -0.031 0.000 1.439 53 E HN 0.673 nan 8.360 nan 0.000 0.445 54 K N 1.247 121.773 120.400 0.209 0.000 2.439 54 K HA 0.003 4.324 4.320 0.002 0.000 0.197 54 K C 0.757 177.471 176.600 0.189 0.000 1.041 54 K CA 1.102 57.505 56.287 0.195 0.000 0.970 54 K CB -0.078 32.504 32.500 0.137 0.000 0.773 54 K HN 0.163 nan 8.250 nan 0.000 0.479 55 S N -0.204 115.616 115.700 0.200 0.000 3.811 55 S HA 0.502 4.973 4.470 0.002 0.000 0.205 55 S C 0.579 175.273 174.600 0.157 0.000 1.445 55 S CA -0.194 58.097 58.200 0.153 0.000 1.097 55 S CB -0.636 62.642 63.200 0.130 0.000 1.350 55 S HN 0.511 nan 8.310 nan 0.000 0.471 56 G N 0.466 109.358 108.800 0.152 0.000 2.352 56 G HA2 0.169 4.130 3.960 0.002 0.000 0.324 56 G HA3 0.169 4.130 3.960 0.002 0.000 0.324 56 G C -0.896 174.122 174.900 0.196 0.000 1.249 56 G CA -0.581 44.541 45.100 0.037 0.000 1.053 56 G HN 0.824 nan 8.290 nan 0.000 0.492 57 Y N -1.773 118.586 120.300 0.097 0.000 2.526 57 Y HA 0.040 4.591 4.550 0.002 0.000 0.022 57 Y C 1.137 177.041 175.900 0.006 0.000 1.721 57 Y CA 1.833 60.011 58.100 0.129 0.000 1.405 57 Y CB -0.700 37.970 38.460 0.350 0.000 2.052 57 Y HN 1.506 nan 8.280 nan 0.000 0.257 58 R N 0.869 121.265 120.500 -0.172 0.000 4.750 58 R HA 0.067 4.408 4.340 0.002 0.000 0.036 58 R C 1.388 177.294 176.300 -0.656 0.000 0.797 58 R CA 0.958 56.772 56.100 -0.477 0.000 2.150 58 R CB -0.837 29.368 30.300 -0.159 0.000 1.192 58 R HN 0.766 nan 8.270 nan 0.000 0.453 59 N N 0.781 119.287 118.700 -0.323 0.000 2.209 59 N HA -0.411 4.330 4.740 0.002 0.000 0.153 59 N C 1.287 176.664 175.510 -0.223 0.000 0.326 59 N CA 3.242 56.146 53.050 -0.244 0.000 1.500 59 N CB -1.321 37.033 38.487 -0.221 0.000 1.300 59 N HN 0.492 nan 8.380 nan 0.000 0.409 60 I N 1.207 121.632 120.570 -0.242 0.000 4.792 60 I HA -0.447 3.724 4.170 0.002 0.000 0.050 60 I C 1.800 177.882 176.117 -0.059 0.000 0.633 60 I CA 3.539 64.777 61.300 -0.104 0.000 0.487 60 I CB -1.074 36.885 38.000 -0.068 0.000 0.488 60 I HN 0.758 nan 8.210 nan 0.000 0.159 61 E N -0.554 119.611 120.200 -0.057 0.000 2.290 61 E HA 0.106 4.457 4.350 0.002 0.000 0.199 61 E C 0.522 177.092 176.600 -0.049 0.000 0.912 61 E CA 0.691 57.070 56.400 -0.035 0.000 0.924 61 E CB -0.343 29.350 29.700 -0.012 0.000 0.901 61 E HN 0.684 nan 8.360 nan 0.000 0.487 62 D N 1.704 122.065 120.400 -0.065 0.000 2.662 62 D HA 0.073 4.714 4.640 0.002 0.000 0.228 62 D C -0.697 175.559 176.300 -0.073 0.000 1.090 62 D CA 0.304 54.266 54.000 -0.063 0.000 1.118 62 D CB -0.567 40.194 40.800 -0.065 0.000 1.129 62 D HN -0.006 nan 8.370 nan 0.000 0.472 63 I N 1.335 121.866 120.570 -0.065 0.000 2.371 63 I HA 0.173 4.345 4.170 0.002 0.000 0.282 63 I C 0.444 176.528 176.117 -0.055 0.000 1.031 63 I CA -0.030 61.228 61.300 -0.070 0.000 1.180 63 I CB 1.103 39.060 38.000 -0.073 0.000 1.336 63 I HN 0.221 nan 8.210 nan 0.000 0.467 64 L N 5.361 126.551 121.223 -0.054 0.000 3.298 64 L HA 0.466 4.808 4.340 0.002 0.000 0.296 64 L C 1.450 178.293 176.870 -0.045 0.000 1.237 64 L CA 0.270 55.083 54.840 -0.044 0.000 1.038 64 L CB 0.251 42.288 42.059 -0.037 0.000 1.423 64 L HN 0.750 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 -0.306 4.015 4.320 0.002 0.000 0.227 65 A C 1.613 179.167 177.584 -0.050 0.000 0.457 65 A CA 2.089 54.094 52.037 -0.053 0.000 1.106 65 A CB -1.040 17.933 19.000 -0.045 0.000 1.453 65 A HN 0.273 nan 8.150 nan 0.000 0.714 66 K N 0.019 120.393 120.400 -0.043 0.000 2.358 66 K HA 0.304 4.625 4.320 0.002 0.000 0.200 66 K C 1.762 178.339 176.600 -0.038 0.000 1.030 66 K CA 0.909 57.173 56.287 -0.038 0.000 1.097 66 K CB -0.197 32.284 32.500 -0.032 0.000 0.862 66 K HN 0.730 nan 8.250 nan 0.000 0.534 67 G N 1.741 110.515 108.800 -0.042 0.000 2.462 67 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 67 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 67 G C 1.041 175.915 174.900 -0.043 0.000 1.121 67 G CA 0.812 45.888 45.100 -0.041 0.000 0.758 67 G HN 0.220 nan 8.290 nan 0.000 0.559 68 E N -0.492 119.678 120.200 -0.051 0.000 2.753 68 E HA 0.060 4.411 4.350 0.002 0.000 0.218 68 E C 0.425 176.993 176.600 -0.053 0.000 0.956 68 E CA 0.697 57.065 56.400 -0.053 0.000 1.244 68 E CB 0.024 29.684 29.700 -0.067 0.000 1.114 68 E HN 0.421 nan 8.360 nan 0.000 0.530 69 T N 0.312 114.837 114.554 -0.049 0.000 3.177 69 T HA -0.242 4.110 4.350 0.002 0.000 0.439 69 T C 0.305 174.975 174.700 -0.051 0.000 0.771 69 T CA -0.069 62.004 62.100 -0.046 0.000 2.254 69 T CB -1.581 67.265 68.868 -0.038 0.000 1.667 69 T HN 0.187 nan 8.240 nan 0.000 0.619 70 L N 1.568 122.756 121.223 -0.059 0.000 2.825 70 L HA 0.360 4.701 4.340 0.002 0.000 0.278 70 L C 0.429 177.268 176.870 -0.051 0.000 1.125 70 L CA 1.568 56.370 54.840 -0.064 0.000 1.023 70 L CB -0.485 41.529 42.059 -0.076 0.000 1.377 70 L HN 0.876 nan 8.230 nan 0.000 0.471 71 K N 2.289 122.661 120.400 -0.048 0.000 2.491 71 K HA 0.247 4.568 4.320 0.002 0.000 0.275 71 K C -0.960 175.616 176.600 -0.039 0.000 0.982 71 K CA -0.584 55.679 56.287 -0.040 0.000 0.794 71 K CB 0.660 33.139 32.500 -0.036 0.000 1.488 71 K HN 0.524 nan 8.250 nan 0.000 0.360 72 E N 0.483 120.662 120.200 -0.036 0.000 2.760 72 E HA 0.065 4.416 4.350 0.002 0.000 0.268 72 E C 0.513 177.090 176.600 -0.039 0.000 0.935 72 E CA 1.031 57.410 56.400 -0.035 0.000 0.960 72 E CB -0.374 29.308 29.700 -0.031 0.000 0.931 72 E HN 0.778 nan 8.360 nan 0.000 0.483 73 G N 2.629 111.405 108.800 -0.040 0.000 2.186 73 G HA2 -0.288 3.674 3.960 0.002 0.000 0.266 73 G HA3 -0.288 3.674 3.960 0.002 0.000 0.266 73 G C -0.252 174.606 174.900 -0.070 0.000 0.982 73 G CA 0.457 45.528 45.100 -0.048 0.000 0.670 73 G HN 0.740 nan 8.290 nan 0.000 0.533 74 D N 0.673 121.033 120.400 -0.067 0.000 2.304 74 D HA 0.481 5.123 4.640 0.002 0.000 0.247 74 D C 0.629 176.858 176.300 -0.118 0.000 1.089 74 D CA 0.349 54.293 54.000 -0.093 0.000 0.910 74 D CB 0.944 41.700 40.800 -0.073 0.000 1.199 74 D HN 0.641 nan 8.370 nan 0.000 0.426 75 K N -0.495 119.770 120.400 -0.225 0.000 2.541 75 K HA 0.579 4.900 4.320 0.002 0.000 0.250 75 K C -0.870 175.568 176.600 -0.271 0.000 0.950 75 K CA -0.908 55.144 56.287 -0.393 0.000 0.805 75 K CB 1.792 33.657 32.500 -1.059 0.000 1.166 75 K HN 0.199 nan 8.250 nan 0.000 0.430 76 V N -0.513 119.489 119.914 0.146 0.000 3.130 76 V HA 0.720 4.841 4.120 0.002 0.000 0.310 76 V C -1.367 175.039 176.094 0.521 0.000 1.158 76 V CA -0.987 61.451 62.300 0.230 0.000 1.029 76 V CB 1.261 33.074 31.823 -0.017 0.000 1.057 76 V HN 0.876 nan 8.190 nan 0.000 0.436 77 Y N 0.364 120.870 120.300 0.342 0.000 2.602 77 Y HA 0.997 5.549 4.550 0.002 0.000 0.342 77 Y C -0.439 175.572 175.900 0.186 0.000 1.029 77 Y CA -1.479 56.788 58.100 0.278 0.000 1.080 77 Y CB 1.711 40.277 38.460 0.176 0.000 1.284 77 Y HN 1.212 nan 8.280 nan 0.000 0.485 78 A N 2.960 126.076 122.820 0.494 0.000 2.353 78 A HA 0.446 4.767 4.320 0.002 0.000 0.299 78 A C -1.479 176.294 177.584 0.316 0.000 1.089 78 A CA -0.842 51.390 52.037 0.324 0.000 0.736 78 A CB 0.843 19.977 19.000 0.225 0.000 1.195 78 A HN 0.781 nan 8.150 nan 0.000 0.447 79 N N 2.030 120.901 118.700 0.284 0.000 2.455 79 N HA 0.112 4.853 4.740 0.002 0.000 0.280 79 N C -0.852 174.731 175.510 0.120 0.000 1.055 79 N CA -0.049 53.108 53.050 0.177 0.000 0.961 79 N CB 0.991 39.578 38.487 0.167 0.000 1.121 79 N HN 0.781 nan 8.380 nan 0.000 0.476 80 N N 2.673 121.427 118.700 0.091 0.000 2.699 80 N HA 0.097 4.838 4.740 0.002 0.000 0.232 80 N C -0.250 175.289 175.510 0.049 0.000 1.027 80 N CA -0.380 52.714 53.050 0.074 0.000 0.920 80 N CB 0.225 38.759 38.487 0.078 0.000 1.148 80 N HN 0.459 nan 8.380 nan 0.000 0.509 81 R N 2.901 123.428 120.500 0.045 0.000 3.591 81 R HA -0.236 4.105 4.340 0.002 0.000 0.268 81 R C 0.951 177.262 176.300 0.019 0.000 1.102 81 R CA 1.221 57.338 56.100 0.028 0.000 0.732 81 R CB -1.920 28.392 30.300 0.020 0.000 1.117 81 R HN 0.957 nan 8.270 nan 0.000 0.472 82 G N -1.585 107.229 108.800 0.023 0.000 2.302 82 G HA2 -0.423 3.539 3.960 0.002 0.000 0.263 82 G HA3 -0.423 3.539 3.960 0.002 0.000 0.263 82 G C 0.902 175.801 174.900 -0.002 0.000 0.995 82 G CA 0.642 45.747 45.100 0.007 0.000 0.622 82 G HN 0.408 nan 8.290 nan 0.000 0.538 83 K N 0.817 121.219 120.400 0.004 0.000 2.314 83 K HA 0.256 4.578 4.320 0.002 0.000 0.198 83 K C 1.369 177.974 176.600 0.009 0.000 1.045 83 K CA 1.061 57.347 56.287 -0.001 0.000 0.988 83 K CB 0.367 32.865 32.500 -0.004 0.000 0.783 83 K HN 0.687 nan 8.250 nan 0.000 0.484 84 G N 0.954 109.768 108.800 0.022 0.000 2.574 84 G HA2 0.584 4.545 3.960 0.002 0.000 0.299 84 G HA3 0.584 4.545 3.960 0.002 0.000 0.299 84 G C -1.854 173.072 174.900 0.043 0.000 1.298 84 G CA -0.430 44.691 45.100 0.034 0.000 0.952 84 G HN 0.027 nan 8.290 nan 0.000 0.477 85 L N 0.668 121.919 121.223 0.046 0.000 2.482 85 L HA 0.830 5.171 4.340 0.002 0.000 0.263 85 L C -1.493 175.434 176.870 0.095 0.000 0.957 85 L CA -0.890 53.986 54.840 0.060 0.000 0.836 85 L CB 1.991 44.043 42.059 -0.011 0.000 1.324 85 L HN 0.635 nan 8.230 nan 0.000 0.406 86 I N 4.900 125.568 120.570 0.164 0.000 2.534 86 I HA 0.556 4.727 4.170 0.002 0.000 0.288 86 I C -1.474 174.795 176.117 0.254 0.000 1.077 86 I CA -0.547 60.857 61.300 0.175 0.000 1.051 86 I CB 1.644 39.783 38.000 0.231 0.000 1.234 86 I HN 0.727 nan 8.210 nan 0.000 0.425 87 M N 7.028 126.711 119.600 0.139 0.000 2.436 87 M HA 0.513 4.995 4.480 0.002 0.000 0.331 87 M C -1.386 175.013 176.300 0.165 0.000 1.135 87 M CA -0.444 55.003 55.300 0.245 0.000 0.987 87 M CB 2.068 34.702 32.600 0.057 0.000 1.687 87 M HN 0.386 nan 8.290 nan 0.000 0.445 88 F N 1.945 122.076 119.950 0.301 0.000 2.594 88 F HA 0.772 5.300 4.527 0.002 0.000 0.335 88 F C -0.612 175.329 175.800 0.234 0.000 1.058 88 F CA -1.006 57.134 58.000 0.233 0.000 0.981 88 F CB 1.832 40.929 39.000 0.161 0.000 1.289 88 F HN 0.396 nan 8.300 nan 0.000 0.490 89 L N 2.977 124.395 121.223 0.324 0.000 2.666 89 L HA 0.498 4.839 4.340 0.002 0.000 0.258 89 L C -1.407 175.524 176.870 0.102 0.000 0.991 89 L CA -0.221 54.715 54.840 0.160 0.000 0.916 89 L CB 0.350 42.486 42.059 0.129 0.000 1.199 89 L HN 0.374 nan 8.230 nan 0.000 0.439 90 I N 3.281 123.891 120.570 0.067 0.000 2.752 90 I HA 0.532 4.703 4.170 0.002 0.000 0.287 90 I C 1.313 177.419 176.117 -0.019 0.000 1.188 90 I CA 0.995 62.306 61.300 0.019 0.000 1.427 90 I CB 0.655 38.652 38.000 -0.004 0.000 1.365 90 I HN 0.704 nan 8.210 nan 0.000 0.585 91 G N 3.885 112.657 108.800 -0.047 0.000 2.788 91 G HA2 0.456 4.417 3.960 0.002 0.000 0.293 91 G HA3 0.456 4.417 3.960 0.002 0.000 0.293 91 G C 0.319 175.183 174.900 -0.060 0.000 1.305 91 G CA -0.676 44.391 45.100 -0.056 0.000 1.005 91 G HN 0.550 nan 8.290 nan 0.000 0.496 92 K N -0.076 120.292 120.400 -0.054 0.000 1.988 92 K HA -0.100 4.221 4.320 0.002 0.000 0.221 92 K C 0.913 177.481 176.600 -0.053 0.000 1.053 92 K CA 1.402 57.661 56.287 -0.047 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 1.891 122.050 120.200 -0.069 0.000 2.461 93 E HA -0.027 4.325 4.350 0.002 0.000 0.263 93 E C -2.226 174.322 176.600 -0.087 0.000 1.143 93 E CA -1.153 55.200 56.400 -0.078 0.000 0.994 93 E CB -0.077 29.554 29.700 -0.114 0.000 0.973 93 E HN 0.190 nan 8.360 nan 0.000 0.457 94 P HA 0.020 nan 4.420 nan 0.000 0.277 94 P C 0.690 177.920 177.300 -0.118 0.000 1.240 94 P CA -0.408 62.678 63.100 -0.022 0.000 0.798 94 P CB 0.808 32.588 31.700 0.134 0.000 0.979 95 L N 1.847 123.001 121.223 -0.115 0.000 2.043 95 L HA -0.218 4.123 4.340 0.002 0.000 0.212 95 L C 2.644 179.420 176.870 -0.158 0.000 1.075 95 L CA 2.247 56.930 54.840 -0.262 0.000 0.752 95 L CB -2.505 39.509 42.059 -0.076 0.000 0.891 95 L HN 0.532 nan 8.230 nan 0.000 0.432 96 Y N 1.009 121.270 120.300 -0.064 0.000 2.348 96 Y HA -0.291 4.260 4.550 0.002 0.000 0.285 96 Y C 2.322 178.219 175.900 -0.004 0.000 1.173 96 Y CA 1.833 59.933 58.100 0.000 0.000 1.263 96 Y CB -1.112 37.348 38.460 -0.000 0.000 0.974 96 Y HN 0.128 nan 8.280 nan 0.000 0.547 97 T N -0.061 114.110 114.554 -0.639 0.000 2.643 97 T HA 0.291 4.642 4.350 0.002 0.000 0.264 97 T C 1.011 175.522 174.700 -0.315 0.000 1.045 97 T CA 1.514 63.235 62.100 -0.632 0.000 1.155 97 T CB -0.878 67.738 68.868 -0.421 0.000 0.863 97 T HN 0.716 nan 8.240 nan 0.000 0.420 98 G N -0.627 108.009 108.800 -0.273 0.000 2.323 98 G HA2 0.476 4.437 3.960 0.002 0.000 0.291 98 G HA3 0.476 4.437 3.960 0.002 0.000 0.291 98 G C -2.113 172.638 174.900 -0.248 0.000 1.278 98 G CA -0.995 44.055 45.100 -0.084 0.000 0.860 98 G HN 0.165 nan 8.290 nan 0.000 0.504 99 F N -0.587 119.340 119.950 -0.037 0.000 2.664 99 F HA 0.737 5.266 4.527 0.002 0.000 0.317 99 F C -0.138 175.634 175.800 -0.046 0.000 1.108 99 F CA -0.938 57.047 58.000 -0.025 0.000 0.957 99 F CB 2.543 41.553 39.000 0.018 0.000 1.365 99 F HN 0.047 nan 8.300 nan 0.000 0.475 100 K N 2.902 123.398 120.400 0.160 0.000 2.592 100 K HA 0.478 4.799 4.320 0.002 0.000 0.212 100 K C -1.027 175.660 176.600 0.146 0.000 1.013 100 K CA -0.010 56.296 56.287 0.031 0.000 1.034 100 K CB 1.030 33.431 32.500 -0.166 0.000 1.292 100 K HN 0.510 nan 8.250 nan 0.000 0.521 101 I N 2.753 123.442 120.570 0.198 0.000 2.499 101 I HA 0.378 4.549 4.170 0.002 0.000 0.296 101 I C 0.147 176.321 176.117 0.094 0.000 0.992 101 I CA -0.898 60.474 61.300 0.120 0.000 1.297 101 I CB 1.003 39.037 38.000 0.057 0.000 1.410 101 I HN 0.161 nan 8.210 nan 0.000 0.507 102 L N 4.644 125.858 121.223 -0.016 0.000 2.376 102 L HA 0.615 4.956 4.340 0.002 0.000 0.275 102 L C 0.036 176.818 176.870 -0.147 0.000 0.987 102 L CA -0.392 54.362 54.840 -0.143 0.000 0.828 102 L CB 1.847 43.785 42.059 -0.202 0.000 1.249 102 L HN 0.727 nan 8.230 nan 0.000 0.409 103 G N 2.158 110.855 108.800 -0.173 0.000 2.498 103 G HA2 0.891 4.852 3.960 0.002 0.000 0.312 103 G HA3 0.891 4.852 3.960 0.002 0.000 0.312 103 G C -1.407 173.419 174.900 -0.123 0.000 1.230 103 G CA -0.419 44.600 45.100 -0.136 0.000 0.968 103 G HN 0.772 nan 8.290 nan 0.000 0.481 104 A N 0.657 123.428 122.820 -0.081 0.000 2.590 104 A HA 0.647 4.968 4.320 0.002 0.000 0.296 104 A C -1.000 176.563 177.584 -0.034 0.000 1.050 104 A CA -0.816 51.174 52.037 -0.078 0.000 0.697 104 A CB 0.689 19.628 19.000 -0.101 0.000 1.277 104 A HN 1.730 nan 8.150 nan 0.000 0.411 105 H N -0.263 118.786 119.070 -0.034 0.000 2.467 105 H HA 0.698 5.255 4.556 0.002 0.000 0.331 105 H C 0.494 175.810 175.328 -0.019 0.000 1.120 105 H CA -0.325 55.707 56.048 -0.026 0.000 1.270 105 H CB 0.628 30.376 29.762 -0.023 0.000 1.466 105 H HN 0.674 nan 8.280 nan 0.000 0.504 106 I N -1.121 119.491 120.570 0.070 0.000 3.860 106 I HA 0.143 4.314 4.170 0.002 0.000 0.319 106 I C -0.297 175.868 176.117 0.080 0.000 1.279 106 I CA -0.504 60.800 61.300 0.007 0.000 1.220 106 I CB -0.099 37.891 38.000 -0.017 0.000 1.027 106 I HN 0.494 nan 8.210 nan 0.000 0.428 107 D N 1.655 122.183 120.400 0.214 0.000 2.329 107 D HA 0.389 5.030 4.640 0.002 0.000 0.246 107 D C -0.404 176.028 176.300 0.219 0.000 1.111 107 D CA -0.180 53.937 54.000 0.195 0.000 0.941 107 D CB 1.744 42.671 40.800 0.211 0.000 1.169 107 D HN 0.068 nan 8.370 nan 0.000 0.441 108 S N -0.135 115.663 115.700 0.163 0.000 2.541 108 S HA 0.474 4.946 4.470 0.002 0.000 0.271 108 S C -2.759 171.910 174.600 0.115 0.000 1.133 108 S CA -1.073 57.159 58.200 0.053 0.000 0.876 108 S CB 2.111 65.224 63.200 -0.144 0.000 1.105 108 S HN 0.467 nan 8.310 nan 0.000 0.470 109 P HA 0.291 nan 4.420 nan 0.000 0.265 109 P C -0.764 176.646 177.300 0.184 0.000 1.187 109 P CA -0.006 63.044 63.100 -0.084 0.000 0.766 109 P CB 0.210 31.705 31.700 -0.342 0.000 0.820 110 R N 1.311 121.849 120.500 0.063 0.000 2.780 110 R HA 0.550 4.891 4.340 0.002 0.000 0.280 110 R C -1.156 175.012 176.300 -0.220 0.000 1.016 110 R CA -0.979 55.063 56.100 -0.097 0.000 0.854 110 R CB -0.140 30.288 30.300 0.213 0.000 1.293 110 R HN 0.189 nan 8.270 nan 0.000 0.483 111 L N 0.592 121.655 121.223 -0.267 0.000 2.387 111 L HA 0.739 5.080 4.340 0.002 0.000 0.266 111 L C -0.815 176.043 176.870 -0.022 0.000 1.059 111 L CA -0.755 54.014 54.840 -0.119 0.000 0.801 111 L CB 1.259 43.267 42.059 -0.086 0.000 1.223 111 L HN 0.883 nan 8.230 nan 0.000 0.456 112 D N 0.542 120.944 120.400 0.004 0.000 2.726 112 D HA 0.240 4.882 4.640 0.002 0.000 0.203 112 D C -0.713 175.582 176.300 -0.009 0.000 1.297 112 D CA -0.622 53.368 54.000 -0.017 0.000 0.863 112 D CB 0.455 41.221 40.800 -0.057 0.000 1.669 112 D HN 0.297 nan 8.370 nan 0.000 0.561 113 L N 1.191 122.395 121.223 -0.032 0.000 2.640 113 L HA -0.063 4.278 4.340 0.002 0.000 0.300 113 L C 1.461 178.304 176.870 -0.044 0.000 1.259 113 L CA 0.353 55.161 54.840 -0.053 0.000 0.879 113 L CB -0.053 41.943 42.059 -0.105 0.000 1.125 113 L HN 0.287 nan 8.230 nan 0.000 0.507 114 K N 1.925 122.300 120.400 -0.041 0.000 2.332 114 K HA 0.049 4.370 4.320 0.002 0.000 0.246 114 K C 1.098 177.671 176.600 -0.046 0.000 1.066 114 K CA -0.647 55.617 56.287 -0.037 0.000 0.898 114 K CB 0.254 32.744 32.500 -0.017 0.000 1.192 114 K HN 0.547 nan 8.250 nan 0.000 0.509 115 Q N 0.661 120.442 119.800 -0.033 0.000 2.172 115 Q HA -0.059 4.283 4.340 0.002 0.000 0.200 115 Q C -0.052 175.956 176.000 0.014 0.000 0.964 115 Q CA 1.125 56.927 55.803 -0.002 0.000 0.855 115 Q CB 0.085 28.819 28.738 -0.008 0.000 0.918 115 Q HN 0.422 nan 8.270 nan 0.000 0.444 116 N N 0.418 119.102 118.700 -0.027 0.000 2.723 116 N HA 0.131 4.872 4.740 0.002 0.000 0.290 116 N C -2.036 173.419 175.510 -0.092 0.000 1.882 116 N CA -0.802 52.226 53.050 -0.037 0.000 0.851 116 N CB 1.202 39.689 38.487 -0.000 0.000 1.234 116 N HN 0.096 nan 8.380 nan 0.000 0.491 117 P HA -0.109 nan 4.420 nan 0.000 0.217 117 P C 0.667 177.889 177.300 -0.131 0.000 1.150 117 P CA 0.415 63.396 63.100 -0.199 0.000 0.832 117 P CB 0.737 32.220 31.700 -0.361 0.000 0.787 118 L N 1.379 122.425 121.223 -0.295 0.000 2.418 118 L HA 0.220 4.561 4.340 0.002 0.000 0.274 118 L C -0.310 176.593 176.870 0.055 0.000 1.135 118 L CA -0.541 54.205 54.840 -0.157 0.000 0.870 118 L CB -0.815 41.144 42.059 -0.168 0.000 1.154 118 L HN 0.070 nan 8.230 nan 0.000 0.462 119 Y N 2.091 122.356 120.300 -0.058 0.000 2.638 119 Y HA 0.630 5.181 4.550 0.002 0.000 0.335 119 Y C -1.329 174.569 175.900 -0.003 0.000 1.155 119 Y CA -1.227 56.860 58.100 -0.022 0.000 1.046 119 Y CB 1.067 39.511 38.460 -0.027 0.000 1.303 119 Y HN 0.607 nan 8.280 nan 0.000 0.460 120 E N 2.229 122.463 120.200 0.055 0.000 2.216 120 E HA 0.212 4.563 4.350 0.002 0.000 0.260 120 E C -2.008 174.653 176.600 0.100 0.000 0.880 120 E CA -0.629 55.747 56.400 -0.040 0.000 0.765 120 E CB 1.287 30.992 29.700 0.009 0.000 1.174 120 E HN 0.773 nan 8.360 nan 0.000 0.417 121 D N 3.692 124.127 120.400 0.058 0.000 2.481 121 D HA 0.148 4.789 4.640 0.002 0.000 0.246 121 D C -1.132 175.206 176.300 0.063 0.000 1.109 121 D CA -0.204 53.878 54.000 0.136 0.000 0.845 121 D CB 1.235 42.200 40.800 0.274 0.000 1.160 121 D HN 0.535 nan 8.370 nan 0.000 0.534 122 T N 4.659 119.245 114.554 0.054 0.000 2.851 122 T HA -0.165 4.186 4.350 0.002 0.000 0.470 122 T C 0.321 175.034 174.700 0.022 0.000 0.782 122 T CA 0.828 62.949 62.100 0.035 0.000 2.467 122 T CB -0.784 68.105 68.868 0.035 0.000 1.668 122 T HN 0.765 nan 8.240 nan 0.000 0.572 123 D N -1.364 119.047 120.400 0.020 0.000 4.508 123 D HA -0.265 4.376 4.640 0.002 0.000 0.178 123 D C 1.116 177.417 176.300 0.002 0.000 0.644 123 D CA 1.769 55.777 54.000 0.013 0.000 1.244 123 D CB -1.341 39.466 40.800 0.012 0.000 0.727 123 D HN 0.852 nan 8.370 nan 0.000 0.495 124 L N 0.080 121.300 121.223 -0.005 0.000 2.510 124 L HA 0.362 4.703 4.340 0.002 0.000 0.300 124 L C 0.472 177.304 176.870 -0.062 0.000 1.283 124 L CA 0.308 55.135 54.840 -0.022 0.000 0.834 124 L CB -0.080 41.968 42.059 -0.018 0.000 1.085 124 L HN 0.438 nan 8.230 nan 0.000 0.545 125 A N 2.488 125.254 122.820 -0.090 0.000 2.330 125 A HA 0.757 5.078 4.320 0.002 0.000 0.313 125 A C -0.287 177.136 177.584 -0.268 0.000 1.124 125 A CA -0.721 51.202 52.037 -0.191 0.000 0.774 125 A CB 1.341 20.270 19.000 -0.118 0.000 1.198 125 A HN 0.740 nan 8.150 nan 0.000 0.465 126 M N 0.781 120.038 119.600 -0.572 0.000 2.474 126 M HA 0.668 5.149 4.480 0.002 0.000 0.238 126 M C -0.847 175.175 176.300 -0.463 0.000 1.111 126 M CA -0.608 54.386 55.300 -0.508 0.000 1.025 126 M CB 0.650 32.936 32.600 -0.523 0.000 1.348 126 M HN 0.499 nan 8.290 nan 0.000 0.579 127 L N 1.080 122.191 121.223 -0.187 0.000 2.555 127 L HA 0.346 4.687 4.340 0.002 0.000 0.264 127 L C -1.005 175.912 176.870 0.078 0.000 0.972 127 L CA -0.290 54.506 54.840 -0.073 0.000 0.876 127 L CB 1.332 43.316 42.059 -0.125 0.000 1.216 127 L HN 0.501 nan 8.230 nan 0.000 0.415 128 E N 1.843 122.150 120.200 0.179 0.000 2.437 128 E HA 0.321 4.672 4.350 0.002 0.000 0.263 128 E C 0.128 176.755 176.600 0.046 0.000 1.030 128 E CA 0.313 56.787 56.400 0.123 0.000 0.934 128 E CB 0.752 30.484 29.700 0.053 0.000 0.943 128 E HN 0.663 nan 8.360 nan 0.000 0.444 129 T N -0.924 113.668 114.554 0.062 0.000 2.716 129 T HA 0.447 4.798 4.350 0.002 0.000 0.286 129 T C -0.585 174.195 174.700 0.133 0.000 1.052 129 T CA -0.811 61.331 62.100 0.070 0.000 1.024 129 T CB 2.093 70.998 68.868 0.062 0.000 1.349 129 T HN 0.527 nan 8.240 nan 0.000 0.525 130 H N 1.023 120.108 119.070 0.025 0.000 3.225 130 H HA 0.193 4.750 4.556 0.003 0.000 0.338 130 H C -1.304 174.027 175.328 0.005 0.000 1.433 130 H CA -0.818 55.247 56.048 0.028 0.000 1.648 130 H CB 0.064 29.803 29.762 -0.038 0.000 2.064 130 H HN 0.816 nan 8.280 nan 0.000 0.587 131 Y N 3.352 123.627 120.300 -0.042 0.000 2.861 131 Y HA 0.231 4.782 4.550 0.002 0.000 0.344 131 Y C -1.102 174.848 175.900 0.085 0.000 1.272 131 Y CA -0.245 57.815 58.100 -0.067 0.000 1.502 131 Y CB -0.001 38.353 38.460 -0.176 0.000 1.333 131 Y HN 0.475 nan 8.280 nan 0.000 0.634 132 Y N 2.537 122.736 120.300 -0.169 0.000 2.442 132 Y HA 0.567 5.118 4.550 0.002 0.000 0.344 132 Y C 0.580 176.384 175.900 -0.160 0.000 0.976 132 Y CA -0.718 57.263 58.100 -0.198 0.000 1.040 132 Y CB 1.955 40.337 38.460 -0.130 0.000 1.228 132 Y HN 1.148 nan 8.280 nan 0.000 0.451 133 G N 2.264 110.520 108.800 -0.906 0.000 2.234 133 G HA2 0.030 3.991 3.960 0.002 0.000 0.235 133 G HA3 0.030 3.991 3.960 0.002 0.000 0.235 133 G C 0.713 175.384 174.900 -0.382 0.000 0.997 133 G CA 0.209 44.817 45.100 -0.820 0.000 0.623 133 G HN 2.203 nan 8.290 nan 0.000 0.514 134 G N -0.360 108.346 108.800 -0.157 0.000 2.734 134 G HA2 0.106 4.068 3.960 0.002 0.000 0.277 134 G HA3 0.106 4.068 3.960 0.002 0.000 0.277 134 G C 0.610 175.479 174.900 -0.051 0.000 1.099 134 G CA 0.372 45.484 45.100 0.019 0.000 1.218 134 G HN 1.911 nan 8.290 nan 0.000 0.554 135 I N -1.840 118.644 120.570 -0.142 0.000 3.428 135 I HA 0.370 4.541 4.170 0.002 0.000 0.286 135 I C 2.056 177.970 176.117 -0.340 0.000 1.287 135 I CA 0.333 61.508 61.300 -0.208 0.000 1.396 135 I CB -0.193 37.551 38.000 -0.426 0.000 1.062 135 I HN 0.265 nan 8.210 nan 0.000 0.471 136 K N 1.478 121.570 120.400 -0.514 0.000 4.460 136 K HA -0.308 4.013 4.320 0.002 0.000 0.286 136 K C 0.526 176.731 176.600 -0.658 0.000 0.773 136 K CA 2.369 58.313 56.287 -0.572 0.000 1.065 136 K CB -1.293 31.088 32.500 -0.198 0.000 1.517 136 K HN 0.575 nan 8.250 nan 0.000 0.679 137 K N 1.140 121.342 120.400 -0.331 0.000 2.228 137 K HA 0.030 4.352 4.320 0.002 0.000 0.284 137 K C -0.249 176.277 176.600 -0.125 0.000 1.088 137 K CA 0.014 56.217 56.287 -0.141 0.000 0.941 137 K CB -0.125 32.361 32.500 -0.025 0.000 1.158 137 K HN 0.226 nan 8.250 nan 0.000 0.438 138 Y N 1.240 121.525 120.300 -0.026 0.000 2.544 138 Y HA -0.046 4.505 4.550 0.001 0.000 0.356 138 Y C 0.568 176.546 175.900 0.130 0.000 1.173 138 Y CA -0.068 58.027 58.100 -0.007 0.000 1.318 138 Y CB -0.201 38.187 38.460 -0.121 0.000 1.207 138 Y HN 0.408 nan 8.280 nan 0.000 0.490 139 Q N -0.887 119.068 119.800 0.259 0.000 3.179 139 Q HA 0.027 4.368 4.340 0.002 0.000 0.328 139 Q C -0.229 175.915 176.000 0.239 0.000 1.336 139 Q CA 0.168 56.092 55.803 0.201 0.000 0.939 139 Q CB -0.642 28.167 28.738 0.118 0.000 1.658 139 Q HN 0.542 nan 8.270 nan 0.000 0.486 140 W N -0.519 120.822 121.300 0.068 0.000 2.991 140 W HA 0.198 4.858 4.660 0.001 0.000 0.391 140 W C 0.757 177.321 176.519 0.075 0.000 1.054 140 W CA -0.346 57.041 57.345 0.069 0.000 1.856 140 W CB 0.403 29.899 29.460 0.060 0.000 1.132 140 W HN 0.174 nan 8.180 nan 0.000 0.601 141 V N -2.199 117.857 119.914 0.236 0.000 4.510 141 V HA 0.014 4.135 4.120 0.002 0.000 0.153 141 V C 1.875 178.038 176.094 0.115 0.000 1.194 141 V CA 1.358 63.758 62.300 0.166 0.000 1.217 141 V CB -1.568 30.329 31.823 0.123 0.000 1.157 141 V HN 0.045 nan 8.190 nan 0.000 0.363 142 T N 2.134 116.738 114.554 0.084 0.000 2.850 142 T HA -0.250 4.101 4.350 0.002 0.000 0.232 142 T C 0.873 175.608 174.700 0.058 0.000 1.186 142 T CA 2.543 64.679 62.100 0.061 0.000 1.104 142 T CB -1.213 67.681 68.868 0.043 0.000 0.792 142 T HN 0.898 nan 8.240 nan 0.000 0.505 143 L N 1.775 123.031 121.223 0.055 0.000 2.506 143 L HA 0.311 4.652 4.340 0.002 0.000 0.281 143 L C -2.787 174.128 176.870 0.075 0.000 1.228 143 L CA -1.787 53.089 54.840 0.060 0.000 0.850 143 L CB -1.109 40.994 42.059 0.072 0.000 1.110 143 L HN -0.031 nan 8.230 nan 0.000 0.496 144 P HA 0.281 nan 4.420 nan 0.000 0.267 144 P C -0.729 176.633 177.300 0.104 0.000 1.205 144 P CA -0.045 63.109 63.100 0.090 0.000 0.765 144 P CB 0.748 32.496 31.700 0.080 0.000 0.828 145 L N 2.771 124.078 121.223 0.140 0.000 2.319 145 L HA 0.798 5.139 4.340 0.002 0.000 0.267 145 L C 0.218 177.233 176.870 0.242 0.000 1.011 145 L CA -0.803 54.131 54.840 0.157 0.000 0.818 145 L CB 1.408 43.585 42.059 0.196 0.000 1.316 145 L HN 0.340 nan 8.230 nan 0.000 0.432 146 A N 2.181 125.117 122.820 0.194 0.000 2.413 146 A HA 0.874 5.195 4.320 0.002 0.000 0.307 146 A C -0.882 176.831 177.584 0.214 0.000 1.087 146 A CA -0.483 51.706 52.037 0.254 0.000 0.750 146 A CB 0.971 20.115 19.000 0.240 0.000 1.296 146 A HN 0.567 nan 8.150 nan 0.000 0.423 147 I N 1.713 122.362 120.570 0.131 0.000 2.359 147 I HA 0.461 4.633 4.170 0.002 0.000 0.294 147 I C -0.011 176.132 176.117 0.043 0.000 0.987 147 I CA -0.302 61.016 61.300 0.030 0.000 1.225 147 I CB 1.328 39.216 38.000 -0.186 0.000 1.366 147 I HN 0.779 nan 8.210 nan 0.000 0.466 148 H N 2.664 121.706 119.070 -0.046 0.000 3.436 148 H HA 0.867 5.424 4.556 0.002 0.000 0.312 148 H C 0.399 175.698 175.328 -0.048 0.000 1.675 148 H CA 0.060 56.088 56.048 -0.032 0.000 1.361 148 H CB 1.123 30.871 29.762 -0.024 0.000 1.731 148 H HN 0.792 nan 8.280 nan 0.000 0.732 149 G N -0.979 107.887 108.800 0.110 0.000 2.548 149 G HA2 0.118 4.079 3.960 0.002 0.000 0.208 149 G HA3 0.118 4.079 3.960 0.002 0.000 0.208 149 G C -1.338 173.548 174.900 -0.023 0.000 1.308 149 G CA -0.270 44.842 45.100 0.020 0.000 0.924 149 G HN 0.966 nan 8.290 nan 0.000 0.540 150 V N -0.284 119.603 119.914 -0.046 0.000 3.087 150 V HA 0.780 4.901 4.120 0.002 0.000 0.306 150 V C -0.722 175.318 176.094 -0.091 0.000 1.187 150 V CA -0.792 61.468 62.300 -0.068 0.000 0.999 150 V CB 1.848 33.645 31.823 -0.043 0.000 1.049 150 V HN 1.067 nan 8.190 nan 0.000 0.431 151 I N 5.097 125.589 120.570 -0.129 0.000 2.474 151 I HA 0.584 4.756 4.170 0.002 0.000 0.294 151 I C -0.828 175.221 176.117 -0.114 0.000 1.005 151 I CA -1.080 60.129 61.300 -0.152 0.000 1.113 151 I CB 2.116 39.956 38.000 -0.267 0.000 1.289 151 I HN 0.324 nan 8.210 nan 0.000 0.436 152 V N 6.032 125.889 119.914 -0.095 0.000 2.357 152 V HA 0.310 4.431 4.120 0.002 0.000 0.284 152 V C 0.306 176.358 176.094 -0.071 0.000 1.018 152 V CA -1.001 61.258 62.300 -0.068 0.000 0.841 152 V CB 1.273 33.067 31.823 -0.047 0.000 0.991 152 V HN 0.603 nan 8.190 nan 0.000 0.437 153 K N 3.040 123.403 120.400 -0.061 0.000 2.286 153 K HA 0.116 4.437 4.320 0.002 0.000 0.256 153 K C 1.253 177.829 176.600 -0.040 0.000 0.999 153 K CA -0.220 56.034 56.287 -0.055 0.000 0.908 153 K CB 0.968 33.444 32.500 -0.039 0.000 0.981 153 K HN 0.539 nan 8.250 nan 0.000 0.500 154 K N 1.398 121.777 120.400 -0.035 0.000 2.147 154 K HA -0.186 4.136 4.320 0.002 0.000 0.205 154 K C 0.956 177.545 176.600 -0.018 0.000 1.049 154 K CA 2.056 58.328 56.287 -0.024 0.000 0.936 154 K CB 0.018 32.506 32.500 -0.020 0.000 0.722 154 K HN 0.593 nan 8.250 nan 0.000 0.446 155 D N -1.499 118.890 120.400 -0.017 0.000 2.348 155 D HA -0.035 4.606 4.640 0.002 0.000 0.216 155 D C 1.140 177.433 176.300 -0.012 0.000 0.970 155 D CA 1.109 55.102 54.000 -0.012 0.000 0.889 155 D CB 0.076 40.869 40.800 -0.011 0.000 0.912 155 D HN 0.395 nan 8.370 nan 0.000 0.524 156 G N -0.972 107.818 108.800 -0.016 0.000 2.184 156 G HA2 -0.223 3.738 3.960 0.002 0.000 0.206 156 G HA3 -0.223 3.738 3.960 0.002 0.000 0.206 156 G C 0.275 175.166 174.900 -0.014 0.000 0.995 156 G CA 0.076 45.167 45.100 -0.015 0.000 0.651 156 G HN 0.413 nan 8.290 nan 0.000 0.511 157 T N 1.696 116.241 114.554 -0.015 0.000 2.817 157 T HA 0.438 4.789 4.350 0.002 0.000 0.295 157 T C 0.786 175.475 174.700 -0.018 0.000 0.958 157 T CA 0.357 62.450 62.100 -0.012 0.000 1.157 157 T CB 1.009 69.871 68.868 -0.009 0.000 0.898 157 T HN 0.296 nan 8.240 nan 0.000 0.536 158 I N 4.703 125.266 120.570 -0.012 0.000 2.301 158 I HA 0.240 4.411 4.170 0.002 0.000 0.292 158 I C 0.434 176.546 176.117 -0.008 0.000 1.046 158 I CA -0.680 60.610 61.300 -0.017 0.000 1.282 158 I CB 0.796 38.789 38.000 -0.012 0.000 1.409 158 I HN 0.389 nan 8.210 nan 0.000 0.484 159 V N 4.589 124.491 119.914 -0.020 0.000 2.427 159 V HA 0.521 4.642 4.120 0.002 0.000 0.286 159 V C -0.202 175.885 176.094 -0.011 0.000 1.034 159 V CA -0.725 61.581 62.300 0.009 0.000 0.893 159 V CB 1.461 33.297 31.823 0.022 0.000 0.982 159 V HN 0.574 nan 8.190 nan 0.000 0.452 160 N N 3.474 122.196 118.700 0.036 0.000 2.455 160 N HA 0.570 5.312 4.740 0.002 0.000 0.280 160 N C -0.767 174.773 175.510 0.049 0.000 1.055 160 N CA -0.275 52.787 53.050 0.020 0.000 0.961 160 N CB 2.038 40.541 38.487 0.027 0.000 1.121 160 N HN 0.663 nan 8.380 nan 0.000 0.476 161 V N 1.132 121.027 119.914 -0.032 0.000 2.495 161 V HA 0.410 4.531 4.120 0.002 0.000 0.298 161 V C -0.193 175.854 176.094 -0.077 0.000 1.031 161 V CA -0.688 61.587 62.300 -0.040 0.000 0.871 161 V CB 1.732 33.438 31.823 -0.194 0.000 0.988 161 V HN 0.834 nan 8.190 nan 0.000 0.432 162 C N 6.023 125.280 119.300 -0.072 0.000 3.309 162 C HA 0.593 5.054 4.460 0.002 0.000 0.335 162 C C -0.780 174.135 174.990 -0.126 0.000 1.018 162 C CA -0.223 58.637 59.018 -0.263 0.000 1.326 162 C CB -0.370 27.218 27.740 -0.254 0.000 1.752 162 C HN 0.680 nan 8.230 nan 0.000 0.567 163 V N 4.281 124.160 119.914 -0.058 0.000 2.459 163 V HA 0.862 4.983 4.120 0.002 0.000 0.295 163 V C 1.127 177.315 176.094 0.156 0.000 1.029 163 V CA 0.851 63.213 62.300 0.103 0.000 0.874 163 V CB 1.449 33.423 31.823 0.253 0.000 0.985 163 V HN 1.218 nan 8.190 nan 0.000 0.438 164 G N 3.070 111.952 108.800 0.136 0.000 2.179 164 G HA2 -0.168 3.794 3.960 0.002 0.000 0.220 164 G HA3 -0.168 3.794 3.960 0.002 0.000 0.220 164 G C 0.556 175.512 174.900 0.093 0.000 0.990 164 G CA 0.234 45.414 45.100 0.134 0.000 0.646 164 G HN 0.587 nan 8.290 nan 0.000 0.517 165 E N 0.698 120.934 120.200 0.059 0.000 2.099 165 E HA 0.072 4.424 4.350 0.002 0.000 0.191 165 E C 0.704 177.330 176.600 0.043 0.000 0.962 165 E CA 0.248 56.683 56.400 0.060 0.000 0.826 165 E CB -0.059 29.667 29.700 0.044 0.000 0.788 165 E HN 0.545 nan 8.360 nan 0.000 0.461 166 D N 2.021 122.438 120.400 0.027 0.000 2.399 166 D HA -0.034 4.607 4.640 0.002 0.000 0.241 166 D C 0.498 176.812 176.300 0.023 0.000 1.133 166 D CA 0.131 54.144 54.000 0.021 0.000 0.890 166 D CB 0.778 41.586 40.800 0.013 0.000 1.201 166 D HN -0.028 nan 8.370 nan 0.000 0.432 167 D N 0.944 121.357 120.400 0.021 0.000 2.389 167 D HA -0.113 4.528 4.640 0.002 0.000 0.221 167 D C 0.716 177.021 176.300 0.009 0.000 0.974 167 D CA 0.787 54.798 54.000 0.018 0.000 0.923 167 D CB 0.267 41.078 40.800 0.019 0.000 0.892 167 D HN 0.315 nan 8.370 nan 0.000 0.518 168 N N 0.517 119.221 118.700 0.007 0.000 2.184 168 N HA -0.005 4.736 4.740 0.002 0.000 0.206 168 N C -0.167 175.341 175.510 -0.004 0.000 1.151 168 N CA -0.052 52.998 53.050 -0.001 0.000 0.878 168 N CB 1.067 39.553 38.487 -0.001 0.000 1.014 168 N HN 0.114 nan 8.380 nan 0.000 0.512 169 D N 2.201 122.603 120.400 0.003 0.000 2.264 169 D HA 0.220 4.861 4.640 0.002 0.000 0.249 169 D C -1.789 174.499 176.300 -0.020 0.000 1.070 169 D CA -0.967 53.037 54.000 0.008 0.000 0.912 169 D CB 1.461 42.281 40.800 0.034 0.000 1.193 169 D HN 0.098 nan 8.370 nan 0.000 0.427 170 P HA 0.119 nan 4.420 nan 0.000 0.274 170 P C -0.365 176.787 177.300 -0.246 0.000 1.256 170 P CA -0.400 62.600 63.100 -0.167 0.000 0.795 170 P CB 0.868 32.437 31.700 -0.217 0.000 1.038 171 V N -3.014 116.664 119.914 -0.392 0.000 3.158 171 V HA 0.752 4.873 4.120 0.002 0.000 0.315 171 V C -0.627 175.028 176.094 -0.732 0.000 1.148 171 V CA -0.805 61.299 62.300 -0.328 0.000 1.042 171 V CB 1.361 33.133 31.823 -0.085 0.000 1.101 171 V HN 0.383 nan 8.190 nan 0.000 0.448 172 F N -0.838 119.136 119.950 0.040 0.000 2.675 172 F HA 1.023 5.551 4.527 0.002 0.000 0.324 172 F C 0.614 176.445 175.800 0.051 0.000 1.106 172 F CA -0.003 58.022 58.000 0.041 0.000 0.970 172 F CB 2.183 41.209 39.000 0.044 0.000 1.385 172 F HN 1.089 nan 8.300 nan 0.000 0.489 173 G N -0.378 108.575 108.800 0.255 0.000 2.368 173 G HA2 0.496 4.457 3.960 0.002 0.000 0.293 173 G HA3 0.496 4.457 3.960 0.002 0.000 0.293 173 G C -2.553 172.438 174.900 0.151 0.000 1.467 173 G CA -0.729 44.477 45.100 0.176 0.000 0.804 173 G HN 0.495 nan 8.290 nan 0.000 0.535 174 V N 1.291 121.290 119.914 0.143 0.000 2.427 174 V HA 0.627 4.749 4.120 0.002 0.000 0.286 174 V C 0.913 177.065 176.094 0.095 0.000 1.034 174 V CA -0.167 62.206 62.300 0.122 0.000 0.893 174 V CB 1.199 33.108 31.823 0.144 0.000 0.982 174 V HN 1.155 nan 8.190 nan 0.000 0.452 175 S N 2.916 118.661 115.700 0.075 0.000 2.645 175 S HA 0.646 5.117 4.470 0.002 0.000 0.266 175 S C -0.689 173.942 174.600 0.053 0.000 1.258 175 S CA -0.546 57.689 58.200 0.059 0.000 0.990 175 S CB 1.662 64.891 63.200 0.049 0.000 0.967 175 S HN 0.820 nan 8.310 nan 0.000 0.556 176 D N -0.599 119.827 120.400 0.043 0.000 2.937 176 D HA 0.318 4.959 4.640 0.002 0.000 0.215 176 D C -0.381 175.935 176.300 0.028 0.000 1.274 176 D CA -0.616 53.405 54.000 0.035 0.000 0.869 176 D CB 0.865 41.688 40.800 0.038 0.000 1.675 176 D HN 0.660 nan 8.370 nan 0.000 0.538 177 I N 2.496 123.080 120.570 0.023 0.000 3.017 177 I HA -0.019 4.152 4.170 0.002 0.000 0.310 177 I C 1.049 177.176 176.117 0.018 0.000 1.220 177 I CA -0.148 61.166 61.300 0.023 0.000 1.450 177 I CB -0.186 37.825 38.000 0.019 0.000 1.317 177 I HN 0.338 nan 8.210 nan 0.000 0.570 178 L N 5.087 126.328 121.223 0.031 0.000 2.467 178 L HA 0.181 4.522 4.340 0.002 0.000 0.270 178 L C 1.492 178.342 176.870 -0.034 0.000 1.205 178 L CA -0.874 53.977 54.840 0.017 0.000 0.828 178 L CB 0.686 42.807 42.059 0.103 0.000 1.101 178 L HN 0.665 nan 8.230 nan 0.000 0.479 179 V N -0.976 118.852 119.914 -0.143 0.000 2.568 179 V HA -0.254 3.867 4.120 0.002 0.000 0.253 179 V C 2.249 178.250 176.094 -0.155 0.000 1.072 179 V CA 1.702 63.900 62.300 -0.170 0.000 1.084 179 V CB -1.477 30.202 31.823 -0.239 0.000 0.676 179 V HN 0.973 nan 8.190 nan 0.000 0.469 180 H N 0.372 119.447 119.070 0.008 0.000 2.422 180 H HA 0.003 4.561 4.556 0.002 0.000 0.298 180 H C 1.579 176.911 175.328 0.007 0.000 1.098 180 H CA 2.059 58.112 56.048 0.007 0.000 1.315 180 H CB 0.075 29.840 29.762 0.006 0.000 1.382 180 H HN 0.462 nan 8.280 nan 0.000 0.523 181 L N -0.490 120.797 121.223 0.107 0.000 2.959 181 L HA 0.301 4.643 4.340 0.002 0.000 0.259 181 L C 1.800 178.689 176.870 0.033 0.000 1.185 181 L CA 0.173 55.052 54.840 0.064 0.000 0.998 181 L CB 0.381 42.477 42.059 0.061 0.000 1.337 181 L HN 0.044 nan 8.230 nan 0.000 0.555 182 A N -1.259 121.571 122.820 0.017 0.000 2.259 182 A HA 0.022 4.343 4.320 0.002 0.000 0.208 182 A C 2.287 179.873 177.584 0.004 0.000 1.201 182 A CA 0.983 53.022 52.037 0.005 0.000 0.824 182 A CB -0.276 18.719 19.000 -0.009 0.000 0.838 182 A HN 0.296 nan 8.150 nan 0.000 0.485 183 S N 0.357 116.063 115.700 0.010 0.000 2.359 183 S HA -0.271 4.200 4.470 0.002 0.000 0.223 183 S C 1.812 176.416 174.600 0.007 0.000 1.039 183 S CA 2.068 60.273 58.200 0.009 0.000 1.042 183 S CB -0.288 62.921 63.200 0.015 0.000 0.915 183 S HN 0.703 nan 8.310 nan 0.000 0.439 184 E N 0.318 120.522 120.200 0.007 0.000 2.333 184 E HA -0.077 4.274 4.350 0.002 0.000 0.198 184 E C 1.095 177.696 176.600 0.001 0.000 1.007 184 E CA 0.374 56.776 56.400 0.004 0.000 0.845 184 E CB 0.023 29.726 29.700 0.005 0.000 0.766 184 E HN 0.604 nan 8.360 nan 0.000 0.507 185 Q N 1.120 120.920 119.800 0.001 0.000 2.835 185 Q HA 0.121 4.462 4.340 0.002 0.000 0.235 185 Q C 0.545 176.545 176.000 -0.001 0.000 1.313 185 Q CA -0.212 55.589 55.803 -0.002 0.000 1.053 185 Q CB 0.166 28.903 28.738 -0.002 0.000 1.443 185 Q HN 0.394 nan 8.270 nan 0.000 0.576 186 L N -0.129 121.094 121.223 -0.000 0.000 2.953 186 L HA 0.533 4.874 4.340 0.002 0.000 0.258 186 L C 0.274 177.145 176.870 0.002 0.000 1.100 186 L CA -0.420 54.421 54.840 0.002 0.000 0.971 186 L CB 0.208 42.269 42.059 0.003 0.000 1.474 186 L HN 0.191 nan 8.230 nan 0.000 0.540 187 E N 3.091 123.291 120.200 -0.000 0.000 2.465 187 E HA 0.066 4.417 4.350 0.002 0.000 0.260 187 E C -0.504 176.096 176.600 -0.000 0.000 0.980 187 E CA 0.303 56.703 56.400 -0.001 0.000 0.927 187 E CB 0.263 29.961 29.700 -0.003 0.000 0.934 187 E HN 0.107 nan 8.360 nan 0.000 0.459 188 K N 3.514 123.915 120.400 0.003 0.000 5.135 188 K HA -0.277 4.044 4.320 0.002 0.000 0.556 188 K C 0.544 177.149 176.600 0.008 0.000 1.469 188 K CA 1.074 57.364 56.287 0.005 0.000 1.255 188 K CB -0.314 32.188 32.500 0.003 0.000 1.862 188 K HN 0.760 nan 8.250 nan 0.000 0.289 189 K N 2.302 122.709 120.400 0.012 0.000 2.209 189 K HA -0.132 4.189 4.320 0.002 0.000 0.204 189 K C 1.950 178.566 176.600 0.025 0.000 1.048 189 K CA 1.432 57.730 56.287 0.018 0.000 0.940 189 K CB -0.047 32.464 32.500 0.018 0.000 0.729 189 K HN 0.608 nan 8.250 nan 0.000 0.451 190 A N 0.251 123.083 122.820 0.020 0.000 1.985 190 A HA -0.155 4.166 4.320 0.002 0.000 0.223 190 A C 0.672 178.287 177.584 0.052 0.000 1.189 190 A CA 1.979 54.032 52.037 0.028 0.000 0.658 190 A CB -0.229 18.783 19.000 0.019 0.000 0.820 190 A HN 0.285 nan 8.150 nan 0.000 0.464 191 S N -3.052 112.666 115.700 0.030 0.000 2.354 191 S HA 0.362 4.834 4.470 0.002 0.000 0.306 191 S C -0.348 174.230 174.600 -0.037 0.000 0.900 191 S CA -0.341 57.864 58.200 0.008 0.000 0.921 191 S CB 0.928 64.124 63.200 -0.007 0.000 1.209 191 S HN 0.367 nan 8.310 nan 0.000 0.433 192 K N 2.092 122.468 120.400 -0.040 0.000 2.533 192 K HA 0.504 4.825 4.320 0.002 0.000 0.202 192 K C -1.059 175.500 176.600 -0.067 0.000 1.096 192 K CA 0.282 56.541 56.287 -0.046 0.000 1.056 192 K CB 1.035 33.523 32.500 -0.019 0.000 0.890 192 K HN 0.361 nan 8.250 nan 0.000 0.552 193 V N 1.843 121.688 119.914 -0.115 0.000 2.555 193 V HA 0.409 4.530 4.120 0.002 0.000 0.283 193 V C -0.356 175.490 176.094 -0.414 0.000 1.020 193 V CA -0.474 61.737 62.300 -0.149 0.000 0.883 193 V CB 1.453 33.255 31.823 -0.036 0.000 1.030 193 V HN 0.243 nan 8.190 nan 0.000 0.448 194 I N 1.652 121.939 120.570 -0.471 0.000 4.845 194 I HA 0.165 4.336 4.170 0.002 0.000 0.376 194 I C 1.406 177.231 176.117 -0.486 0.000 1.188 194 I CA 0.086 60.881 61.300 -0.842 0.000 1.390 194 I CB 0.466 38.023 38.000 -0.738 0.000 1.939 194 I HN 0.763 nan 8.210 nan 0.000 0.641 195 E N 1.695 121.736 120.200 -0.264 0.000 2.665 195 E HA -0.060 4.291 4.350 0.002 0.000 0.272 195 E C 0.449 176.980 176.600 -0.115 0.000 1.429 195 E CA 0.967 57.277 56.400 -0.150 0.000 1.219 195 E CB 0.205 29.853 29.700 -0.088 0.000 0.952 195 E HN 0.204 nan 8.360 nan 0.000 0.556 196 G N 0.207 108.971 108.800 -0.060 0.000 4.773 196 G HA2 0.114 4.075 3.960 0.002 0.000 0.269 196 G HA3 0.114 4.075 3.960 0.002 0.000 0.269 196 G C -0.612 174.296 174.900 0.013 0.000 0.992 196 G CA -0.364 44.725 45.100 -0.019 0.000 0.775 196 G HN 0.379 nan 8.290 nan 0.000 0.471 197 E N 1.371 121.584 120.200 0.022 0.000 4.170 197 E HA 0.199 4.550 4.350 0.002 0.000 0.215 197 E C -1.167 175.528 176.600 0.158 0.000 1.119 197 E CA -0.472 55.975 56.400 0.077 0.000 1.396 197 E CB 0.241 29.914 29.700 -0.046 0.000 1.182 197 E HN 0.467 nan 8.360 nan 0.000 0.438 198 D N -0.181 120.291 120.400 0.120 0.000 2.592 198 D HA 0.561 5.202 4.640 0.002 0.000 0.259 198 D C 0.248 176.607 176.300 0.099 0.000 1.144 198 D CA -1.302 52.760 54.000 0.104 0.000 1.080 198 D CB 0.865 41.711 40.800 0.075 0.000 1.225 198 D HN -0.048 nan 8.370 nan 0.000 0.619 199 L N 0.831 122.108 121.223 0.089 0.000 2.706 199 L HA -0.111 4.230 4.340 0.002 0.000 0.666 199 L C -1.395 175.510 176.870 0.059 0.000 1.021 199 L CA -0.268 54.626 54.840 0.091 0.000 1.360 199 L CB -1.718 40.393 42.059 0.087 0.000 1.957 199 L HN 0.799 nan 8.230 nan 0.000 0.920 200 N N 5.399 124.138 118.700 0.066 0.000 2.472 200 N HA 0.446 5.187 4.740 0.002 0.000 0.277 200 N C 1.132 176.721 175.510 0.131 0.000 1.081 200 N CA -0.216 52.853 53.050 0.032 0.000 0.973 200 N CB 1.083 39.574 38.487 0.008 0.000 1.105 200 N HN 0.792 nan 8.380 nan 0.000 0.470 201 I N -1.174 119.468 120.570 0.121 0.000 3.956 201 I HA 0.324 4.495 4.170 0.002 0.000 0.333 201 I C -0.107 176.113 176.117 0.171 0.000 1.302 201 I CA -0.379 61.091 61.300 0.283 0.000 1.122 201 I CB -0.186 37.958 38.000 0.241 0.000 1.013 201 I HN 0.483 nan 8.210 nan 0.000 0.405 202 L N -0.783 120.480 121.223 0.066 0.000 2.735 202 L HA 0.610 4.951 4.340 0.002 0.000 0.258 202 L C -1.652 175.223 176.870 0.008 0.000 0.920 202 L CA -0.726 54.135 54.840 0.035 0.000 0.958 202 L CB 1.421 43.507 42.059 0.045 0.000 1.499 202 L HN -0.033 nan 8.230 nan 0.000 0.441 203 I N 1.715 122.287 120.570 0.003 0.000 3.501 203 I HA 0.910 5.081 4.170 0.002 0.000 0.297 203 I C 1.651 177.771 176.117 0.004 0.000 1.199 203 I CA 1.081 62.381 61.300 0.000 0.000 0.987 203 I CB 1.730 39.729 38.000 -0.002 0.000 1.365 203 I HN 0.989 nan 8.210 nan 0.000 0.574 204 G N 1.093 109.895 108.800 0.005 0.000 3.318 204 G HA2 -0.395 3.566 3.960 0.002 0.000 0.519 204 G HA3 -0.395 3.566 3.960 0.002 0.000 0.519 204 G C 0.583 175.490 174.900 0.011 0.000 0.920 204 G CA 1.049 46.154 45.100 0.008 0.000 0.758 204 G HN 1.178 nan 8.290 nan 0.000 1.160 205 S N -0.648 115.058 115.700 0.010 0.000 3.348 205 S HA -0.226 4.245 4.470 0.002 0.000 0.366 205 S C 0.290 174.901 174.600 0.019 0.000 0.953 205 S CA 1.043 59.250 58.200 0.012 0.000 1.255 205 S CB -1.230 61.976 63.200 0.009 0.000 0.906 205 S HN 1.303 nan 8.310 nan 0.000 0.495 206 I N 1.180 121.764 120.570 0.022 0.000 2.354 206 I HA 0.619 4.790 4.170 0.002 0.000 0.286 206 I C -2.316 173.822 176.117 0.036 0.000 1.007 206 I CA -1.726 59.593 61.300 0.033 0.000 1.167 206 I CB 1.994 40.011 38.000 0.029 0.000 1.320 206 I HN 0.089 nan 8.210 nan 0.000 0.458 207 P HA 0.259 nan 4.420 nan 0.000 0.295 207 P C -1.645 175.694 177.300 0.064 0.000 1.074 207 P CA -0.389 62.754 63.100 0.070 0.000 0.668 207 P CB 1.369 33.138 31.700 0.114 0.000 1.696 208 L N 1.399 122.686 121.223 0.107 0.000 2.257 208 L HA 0.440 4.781 4.340 0.002 0.000 0.290 208 L C 0.355 177.285 176.870 0.099 0.000 1.044 208 L CA -0.042 54.840 54.840 0.069 0.000 0.810 208 L CB -0.293 41.758 42.059 -0.014 0.000 1.193 208 L HN 0.272 nan 8.230 nan 0.000 0.425 209 K N 2.577 123.011 120.400 0.056 0.000 3.185 209 K HA -0.266 4.055 4.320 0.002 0.000 0.298 209 K C 0.021 176.651 176.600 0.050 0.000 1.178 209 K CA 1.152 57.468 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 -1.728 118.708 120.400 0.059 0.000 2.701 210 D HA -0.177 4.464 4.640 0.002 0.000 0.235 210 D C 0.665 176.987 176.300 0.037 0.000 1.155 210 D CA 1.533 55.561 54.000 0.047 0.000 0.649 210 D CB -1.784 39.034 40.800 0.031 0.000 1.050 210 D HN 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.202 109.030 108.800 0.047 0.000 3.574 211 G HA2 0.198 4.159 3.960 0.002 0.000 0.262 211 G HA3 0.198 4.159 3.960 0.002 0.000 0.262 211 G C 0.725 175.617 174.900 -0.014 0.000 1.231 211 G CA -0.052 45.059 45.100 0.019 0.000 1.608 211 G HN 0.170 nan 8.290 nan 0.000 0.628 212 E N 0.465 120.660 120.200 -0.008 0.000 3.454 212 E HA -0.283 4.068 4.350 0.002 0.000 0.262 212 E C 0.346 176.914 176.600 -0.053 0.000 1.466 212 E CA 1.421 57.808 56.400 -0.022 0.000 2.118 212 E CB -0.805 28.880 29.700 -0.024 0.000 2.041 212 E HN 0.745 nan 8.360 nan 0.000 0.490 213 E N 0.506 120.669 120.200 -0.062 0.000 6.890 213 E HA -0.225 4.126 4.350 0.002 0.000 0.195 213 E C 0.422 176.995 176.600 -0.045 0.000 1.108 213 E CA 0.913 57.261 56.400 -0.086 0.000 1.547 213 E CB -0.359 29.219 29.700 -0.203 0.000 0.935 213 E HN 0.452 nan 8.360 nan 0.000 0.290 214 K N 1.967 122.354 120.400 -0.021 0.000 2.054 214 K HA -0.294 4.028 4.320 0.002 0.000 0.227 214 K C 0.779 177.388 176.600 0.014 0.000 1.019 214 K CA 2.553 58.840 56.287 -0.000 0.000 0.978 214 K CB -0.370 32.133 32.500 0.005 0.000 0.782 214 K HN 0.634 nan 8.250 nan 0.000 0.454 215 Q N 1.307 121.119 119.800 0.020 0.000 3.107 215 Q HA 0.028 4.369 4.340 0.002 0.000 0.268 215 Q C 0.612 176.653 176.000 0.069 0.000 1.382 215 Q CA 0.104 55.934 55.803 0.045 0.000 0.927 215 Q CB 0.062 28.836 28.738 0.059 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.056 120.491 120.400 0.059 0.000 2.001 216 K HA -0.120 4.201 4.320 0.002 0.000 0.208 216 K C 1.835 178.495 176.600 0.100 0.000 1.048 216 K CA 1.098 57.438 56.287 0.088 0.000 0.932 216 K CB 0.075 32.609 32.500 0.058 0.000 0.715 216 K HN 0.205 nan 8.250 nan 0.000 0.437 217 V N 2.276 122.226 119.914 0.060 0.000 2.324 217 V HA -0.314 3.808 4.120 0.002 0.000 0.250 217 V C 2.399 178.520 176.094 0.046 0.000 1.060 217 V CA 1.859 64.184 62.300 0.042 0.000 1.042 217 V CB -0.478 31.356 31.823 0.018 0.000 0.650 217 V HN 0.373 nan 8.190 nan 0.000 0.450 218 K N -0.316 120.117 120.400 0.055 0.000 1.973 218 K HA -0.279 4.042 4.320 0.002 0.000 0.212 218 K C 2.320 178.978 176.600 0.096 0.000 1.047 218 K CA 2.097 58.419 56.287 0.058 0.000 0.937 218 K CB -0.403 32.137 32.500 0.066 0.000 0.721 218 K HN 0.556 nan 8.250 nan 0.000 0.440 219 H N 0.817 119.906 119.070 0.031 0.000 2.362 219 H HA -0.209 4.348 4.556 0.002 0.000 0.294 219 H C 1.899 177.250 175.328 0.037 0.000 1.113 219 H CA 2.507 58.576 56.048 0.036 0.000 1.253 219 H CB -0.490 29.289 29.762 0.029 0.000 1.363 219 H HN 0.427 nan 8.280 nan 0.000 0.494 220 N N -0.451 118.251 118.700 0.002 0.000 2.084 220 N HA -0.140 4.601 4.740 0.002 0.000 0.190 220 N C 1.935 177.419 175.510 -0.044 0.000 1.030 220 N CA 1.460 54.480 53.050 -0.049 0.000 0.849 220 N CB -0.445 38.051 38.487 0.015 0.000 1.012 220 N HN 0.393 nan 8.380 nan 0.000 0.423 221 I N -0.045 120.526 120.570 0.002 0.000 2.226 221 I HA -0.130 4.041 4.170 0.002 0.000 0.245 221 I C 2.143 178.282 176.117 0.038 0.000 1.100 221 I CA 0.995 62.314 61.300 0.032 0.000 1.374 221 I CB -0.442 37.588 38.000 0.051 0.000 1.057 221 I HN 0.287 nan 8.210 nan 0.000 0.413 222 M N 0.560 120.174 119.600 0.023 0.000 2.108 222 M HA -0.238 4.243 4.480 0.002 0.000 0.261 222 M C 2.211 178.503 176.300 -0.012 0.000 1.066 222 M CA 1.800 57.124 55.300 0.041 0.000 1.107 222 M CB -0.748 31.878 32.600 0.044 0.000 1.356 222 M HN 0.150 nan 8.290 nan 0.000 0.406 223 K N 0.297 120.636 120.400 -0.101 0.000 2.057 223 K HA -0.152 4.169 4.320 0.002 0.000 0.207 223 K C 1.893 178.471 176.600 -0.036 0.000 1.049 223 K CA 1.842 58.065 56.287 -0.106 0.000 0.931 223 K CB -0.649 31.737 32.500 -0.190 0.000 0.714 223 K HN 0.506 nan 8.250 nan 0.000 0.440 224 I N 1.017 121.579 120.570 -0.015 0.000 2.226 224 I HA -0.268 3.903 4.170 0.002 0.000 0.245 224 I C 2.284 178.432 176.117 0.051 0.000 1.100 224 I CA 0.630 61.939 61.300 0.015 0.000 1.374 224 I CB -0.152 37.867 38.000 0.031 0.000 1.057 224 I HN 0.086 nan 8.210 nan 0.000 0.413 225 L N 0.855 122.130 121.223 0.088 0.000 2.376 225 L HA -0.144 4.197 4.340 0.002 0.000 0.219 225 L C 1.976 178.936 176.870 0.151 0.000 1.133 225 L CA 1.435 56.375 54.840 0.167 0.000 0.816 225 L CB -0.776 41.383 42.059 0.166 0.000 0.933 225 L HN 0.261 nan 8.230 nan 0.000 0.449 226 N N -0.659 118.079 118.700 0.062 0.000 2.251 226 N HA -0.138 4.603 4.740 0.002 0.000 0.181 226 N C 1.704 177.223 175.510 0.016 0.000 1.019 226 N CA 1.077 54.148 53.050 0.034 0.000 0.862 226 N CB 0.127 38.614 38.487 -0.000 0.000 0.992 226 N HN 0.326 nan 8.380 nan 0.000 0.429 227 E N 0.122 120.318 120.200 -0.007 0.000 2.038 227 E HA -0.124 4.227 4.350 0.002 0.000 0.195 227 E C 0.164 176.717 176.600 -0.079 0.000 1.000 227 E CA 1.042 57.420 56.400 -0.036 0.000 0.803 227 E CB -0.007 29.669 29.700 -0.039 0.000 0.750 227 E HN 0.379 nan 8.360 nan 0.000 0.448 228 K N 0.021 120.341 120.400 -0.133 0.000 2.168 228 K HA 0.183 4.504 4.320 0.002 0.000 0.258 228 K C -0.354 176.065 176.600 -0.302 0.000 1.010 228 K CA -0.205 55.852 56.287 -0.384 0.000 0.929 228 K CB 0.523 32.627 32.500 -0.660 0.000 0.998 228 K HN 0.045 nan 8.250 nan 0.000 0.479 229 Y N -0.268 120.012 120.300 -0.033 0.000 2.904 229 Y HA -0.438 4.113 4.550 0.002 0.000 0.466 229 Y C 0.702 176.572 175.900 -0.049 0.000 1.202 229 Y CA 1.101 59.173 58.100 -0.047 0.000 2.492 229 Y CB -0.775 37.646 38.460 -0.065 0.000 1.237 229 Y HN 0.777 nan 8.280 nan 0.000 0.633 230 D N -0.299 120.188 120.400 0.146 0.000 3.941 230 D HA 0.179 4.820 4.640 0.002 0.000 0.254 230 D C -0.844 175.455 176.300 -0.002 0.000 1.536 230 D CA 0.516 54.542 54.000 0.042 0.000 0.788 230 D CB -0.847 39.966 40.800 0.021 0.000 1.432 230 D HN 0.611 nan 8.370 nan 0.000 0.733 231 I N -1.341 119.213 120.570 -0.027 0.000 3.078 231 I HA 0.761 4.932 4.170 0.002 0.000 0.318 231 I C 0.527 176.581 176.117 -0.105 0.000 1.016 231 I CA -0.571 60.653 61.300 -0.127 0.000 1.130 231 I CB 1.540 39.365 38.000 -0.291 0.000 1.397 231 I HN 0.035 nan 8.210 nan 0.000 0.570 232 S N -0.166 115.453 115.700 -0.135 0.000 2.810 232 S HA 0.338 4.810 4.470 0.002 0.000 0.315 232 S C 0.554 175.121 174.600 -0.055 0.000 1.138 232 S CA -0.693 57.472 58.200 -0.059 0.000 0.889 232 S CB 1.625 64.810 63.200 -0.025 0.000 1.236 232 S HN 0.776 nan 8.310 nan 0.000 0.548 233 E N 0.472 120.711 120.200 0.066 0.000 2.160 233 E HA -0.141 4.210 4.350 0.002 0.000 0.195 233 E C 1.015 177.747 176.600 0.220 0.000 0.991 233 E CA 0.960 57.483 56.400 0.205 0.000 0.810 233 E CB -0.017 29.789 29.700 0.178 0.000 0.742 233 E HN 0.719 nan 8.360 nan 0.000 0.466 234 E N -0.472 119.777 120.200 0.082 0.000 4.471 234 E HA -0.118 4.233 4.350 0.002 0.000 0.438 234 E C 0.322 176.905 176.600 -0.029 0.000 1.497 234 E CA 0.442 56.878 56.400 0.060 0.000 2.657 234 E CB 0.397 30.111 29.700 0.023 0.000 1.488 234 E HN -0.060 nan 8.360 nan 0.000 0.743 235 D N -1.683 118.685 120.400 -0.054 0.000 2.845 235 D HA -0.277 4.365 4.640 0.002 0.000 0.167 235 D C 1.150 177.373 176.300 -0.128 0.000 1.672 235 D CA 2.004 55.922 54.000 -0.137 0.000 1.924 235 D CB -1.514 39.131 40.800 -0.259 0.000 1.372 235 D HN 0.413 nan 8.370 nan 0.000 0.423 236 F N 0.981 120.907 119.950 -0.040 0.000 2.202 236 F HA -0.166 4.363 4.527 0.003 0.000 0.301 236 F C 2.618 178.391 175.800 -0.045 0.000 1.082 236 F CA 1.119 59.090 58.000 -0.049 0.000 1.313 236 F CB -0.073 38.905 39.000 -0.037 0.000 1.024 236 F HN -0.003 nan 8.300 nan 0.000 0.495 237 V N -0.609 119.390 119.914 0.142 0.000 2.392 237 V HA -0.280 3.841 4.120 0.002 0.000 0.249 237 V C 1.615 177.725 176.094 0.027 0.000 1.059 237 V CA 2.049 64.388 62.300 0.066 0.000 1.051 237 V CB -0.867 30.980 31.823 0.041 0.000 0.658 237 V HN 0.438 nan 8.190 nan 0.000 0.455 238 S N -0.832 114.871 115.700 0.006 0.000 2.481 238 S HA 0.718 5.189 4.470 0.002 0.000 0.243 238 S C -0.026 174.555 174.600 -0.031 0.000 1.152 238 S CA 0.048 58.237 58.200 -0.018 0.000 1.168 238 S CB 0.401 63.584 63.200 -0.028 0.000 0.835 238 S HN 0.506 nan 8.310 nan 0.000 0.474 239 A N 0.824 123.640 122.820 -0.006 0.000 2.312 239 A HA 0.864 5.185 4.320 0.002 0.000 0.310 239 A C -0.443 177.132 177.584 -0.013 0.000 1.139 239 A CA -0.723 51.305 52.037 -0.014 0.000 0.886 239 A CB 1.036 20.064 19.000 0.047 0.000 1.350 239 A HN 0.357 nan 8.150 nan 0.000 0.479 240 E N 0.622 120.807 120.200 -0.024 0.000 2.593 240 E HA 0.452 4.803 4.350 0.002 0.000 0.232 240 E C -1.086 175.493 176.600 -0.034 0.000 1.026 240 E CA -0.617 55.759 56.400 -0.039 0.000 0.772 240 E CB -0.096 29.574 29.700 -0.049 0.000 1.310 240 E HN 0.529 nan 8.360 nan 0.000 0.413 241 L N 1.416 122.620 121.223 -0.032 0.000 2.653 241 L HA 0.268 4.609 4.340 0.002 0.000 0.288 241 L C -0.093 176.749 176.870 -0.046 0.000 1.243 241 L CA 0.692 55.510 54.840 -0.036 0.000 0.906 241 L CB 0.037 42.067 42.059 -0.048 0.000 1.154 241 L HN 0.294 nan 8.230 nan 0.000 0.498 242 E N 3.781 123.965 120.200 -0.027 0.000 2.565 242 E HA 0.378 4.729 4.350 0.002 0.000 0.343 242 E C -1.453 175.156 176.600 0.015 0.000 0.968 242 E CA -0.284 56.112 56.400 -0.008 0.000 0.773 242 E CB 1.294 31.008 29.700 0.023 0.000 1.513 242 E HN 0.549 nan 8.360 nan 0.000 0.384 243 I N 2.180 122.758 120.570 0.013 0.000 2.354 243 I HA 0.419 4.590 4.170 0.002 0.000 0.292 243 I C -0.191 175.968 176.117 0.070 0.000 0.989 243 I CA -0.824 60.505 61.300 0.047 0.000 1.188 243 I CB 1.765 39.804 38.000 0.065 0.000 1.342 243 I HN 0.114 nan 8.210 nan 0.000 0.457 244 V N 7.843 127.750 119.914 -0.011 0.000 3.049 244 V HA 0.553 4.675 4.120 0.002 0.000 0.309 244 V C -2.334 173.581 176.094 -0.298 0.000 1.148 244 V CA -1.766 60.375 62.300 -0.265 0.000 0.990 244 V CB 2.970 34.441 31.823 -0.587 0.000 1.039 244 V HN 0.543 nan 8.190 nan 0.000 0.430 245 P HA 0.175 nan 4.420 nan 0.000 0.266 245 P C -0.740 176.415 177.300 -0.241 0.000 1.195 245 P CA 0.191 63.048 63.100 -0.405 0.000 0.768 245 P CB 0.776 32.054 31.700 -0.704 0.000 0.838 246 A N 2.456 125.272 122.820 -0.007 0.000 2.302 246 A HA 0.739 5.061 4.320 0.002 0.000 0.285 246 A C 0.600 178.291 177.584 0.180 0.000 1.105 246 A CA 0.194 52.279 52.037 0.080 0.000 0.816 246 A CB -0.063 19.008 19.000 0.117 0.000 1.067 246 A HN 0.884 nan 8.150 nan 0.000 0.489 247 G N 0.620 109.518 108.800 0.162 0.000 2.640 247 G HA2 0.086 4.048 3.960 0.002 0.000 0.686 247 G HA3 0.086 4.048 3.960 0.002 0.000 0.686 247 G C -0.823 174.204 174.900 0.210 0.000 1.229 247 G CA -0.584 44.660 45.100 0.240 0.000 0.796 247 G HN 0.876 nan 8.290 nan 0.000 0.654 248 K N 0.769 121.262 120.400 0.156 0.000 2.168 248 K HA 0.688 5.009 4.320 0.002 0.000 0.258 248 K C 0.959 177.644 176.600 0.142 0.000 1.010 248 K CA 0.059 56.376 56.287 0.049 0.000 0.929 248 K CB 1.129 33.611 32.500 -0.030 0.000 0.998 248 K HN 1.198 nan 8.250 nan 0.000 0.479 249 A N 2.267 125.076 122.820 -0.018 0.000 2.406 249 A HA 0.192 4.513 4.320 0.002 0.000 0.243 249 A C -0.033 177.724 177.584 0.288 0.000 1.082 249 A CA 0.037 52.162 52.037 0.146 0.000 0.786 249 A CB 0.305 19.288 19.000 -0.027 0.000 1.029 249 A HN 0.607 nan 8.150 nan 0.000 0.495 250 R N 0.129 120.953 120.500 0.539 0.000 2.869 250 R HA 0.338 4.679 4.340 0.002 0.000 0.263 250 R C -1.497 175.076 176.300 0.456 0.000 1.066 250 R CA -0.938 55.528 56.100 0.610 0.000 0.960 250 R CB 0.864 31.337 30.300 0.289 0.000 1.221 250 R HN 0.755 nan 8.270 nan 0.000 0.474 251 D N 1.309 121.823 120.400 0.190 0.000 2.348 251 D HA 0.102 4.744 4.640 0.002 0.000 0.253 251 D C -0.814 175.554 176.300 0.114 0.000 1.161 251 D CA 0.442 54.478 54.000 0.060 0.000 0.876 251 D CB 0.486 41.246 40.800 -0.066 0.000 1.160 251 D HN 0.236 nan 8.370 nan 0.000 0.459 252 Y N 1.426 121.751 120.300 0.043 0.000 2.341 252 Y HA 0.449 5.000 4.550 0.002 0.000 0.337 252 Y C 0.471 176.367 175.900 -0.007 0.000 1.014 252 Y CA 0.215 58.324 58.100 0.015 0.000 1.111 252 Y CB 1.196 39.688 38.460 0.053 0.000 1.194 252 Y HN 0.606 nan 8.280 nan 0.000 0.462 253 G N 4.165 112.589 108.800 -0.627 0.000 2.650 253 G HA2 -0.240 3.721 3.960 0.002 0.000 0.686 253 G HA3 -0.240 3.721 3.960 0.002 0.000 0.686 253 G C -0.390 174.374 174.900 -0.226 0.000 1.205 253 G CA -0.545 44.320 45.100 -0.392 0.000 0.781 253 G HN 0.576 nan 8.290 nan 0.000 0.648 254 F N 0.835 120.686 119.950 -0.164 0.000 2.333 254 F HA 0.043 4.571 4.527 0.002 0.000 0.300 254 F C 2.349 178.086 175.800 -0.105 0.000 1.083 254 F CA 2.012 59.938 58.000 -0.123 0.000 1.395 254 F CB 0.148 39.086 39.000 -0.103 0.000 1.056 254 F HN 0.588 nan 8.300 nan 0.000 0.529 255 D N -1.471 118.974 120.400 0.075 0.000 2.424 255 D HA 0.053 4.694 4.640 0.002 0.000 0.220 255 D C 0.530 176.807 176.300 -0.038 0.000 1.150 255 D CA -0.244 53.747 54.000 -0.015 0.000 0.831 255 D CB -0.575 40.173 40.800 -0.086 0.000 0.981 255 D HN 0.090 nan 8.370 nan 0.000 0.500 256 R N 0.122 120.614 120.500 -0.013 0.000 3.484 256 R HA -0.204 4.137 4.340 0.002 0.000 0.260 256 R C 0.833 177.171 176.300 0.063 0.000 1.053 256 R CA 0.898 57.000 56.100 0.002 0.000 0.703 256 R CB -2.354 27.930 30.300 -0.026 0.000 1.089 256 R HN 0.485 nan 8.270 nan 0.000 0.459 257 S N -1.450 114.294 115.700 0.075 0.000 2.470 257 S HA 0.068 4.539 4.470 0.002 0.000 0.225 257 S C 0.903 175.710 174.600 0.345 0.000 1.006 257 S CA 0.243 58.553 58.200 0.182 0.000 0.934 257 S CB 0.310 63.504 63.200 -0.010 0.000 0.778 257 S HN 0.272 nan 8.310 nan 0.000 0.517 258 M N 0.705 120.476 119.600 0.285 0.000 2.852 258 M HA 0.627 5.108 4.480 0.002 0.000 0.301 258 M C -1.428 175.044 176.300 0.288 0.000 1.229 258 M CA -0.798 54.686 55.300 0.305 0.000 0.832 258 M CB 2.386 35.181 32.600 0.325 0.000 1.726 258 M HN -0.135 nan 8.290 nan 0.000 0.497 259 V N 1.163 121.232 119.914 0.259 0.000 2.577 259 V HA 0.515 4.636 4.120 0.002 0.000 0.303 259 V C -1.020 175.215 176.094 0.236 0.000 1.042 259 V CA -0.605 61.862 62.300 0.278 0.000 0.872 259 V CB 1.790 33.782 31.823 0.281 0.000 0.998 259 V HN 0.878 nan 8.190 nan 0.000 0.423 260 M N 4.050 123.831 119.600 0.302 0.000 2.205 260 M HA 0.822 5.303 4.480 0.002 0.000 0.344 260 M C -0.003 176.556 176.300 0.432 0.000 1.085 260 M CA 0.119 55.587 55.300 0.280 0.000 1.001 260 M CB 1.422 34.194 32.600 0.286 0.000 1.626 260 M HN 0.921 nan 8.290 nan 0.000 0.442 261 G N 2.815 111.837 108.800 0.369 0.000 2.466 261 G HA2 0.257 4.218 3.960 0.002 0.000 0.291 261 G HA3 0.257 4.218 3.960 0.002 0.000 0.291 261 G C -2.640 172.224 174.900 -0.059 0.000 1.460 261 G CA -0.729 44.504 45.100 0.222 0.000 0.791 261 G HN 0.709 nan 8.290 nan 0.000 0.505 262 Y N 0.517 120.551 120.300 -0.444 0.000 2.301 262 Y HA 0.451 5.002 4.550 0.001 0.000 0.328 262 Y C 1.408 177.182 175.900 -0.210 0.000 1.242 262 Y CA 1.421 59.269 58.100 -0.420 0.000 1.323 262 Y CB 1.525 39.638 38.460 -0.578 0.000 1.266 262 Y HN 1.920 nan 8.280 nan 0.000 0.527 263 G N 3.369 111.498 108.800 -1.118 0.000 2.234 263 G HA2 -0.344 3.617 3.960 0.002 0.000 0.260 263 G HA3 -0.344 3.617 3.960 0.002 0.000 0.260 263 G C 1.109 175.811 174.900 -0.330 0.000 0.987 263 G CA 0.589 45.222 45.100 -0.779 0.000 0.625 263 G HN 0.647 nan 8.290 nan 0.000 0.532 264 Q N 0.450 120.117 119.800 -0.221 0.000 2.207 264 Q HA -0.200 4.141 4.340 0.002 0.000 0.215 264 Q C 1.086 177.034 176.000 -0.088 0.000 1.006 264 Q CA 1.546 57.286 55.803 -0.104 0.000 0.903 264 Q CB -0.422 28.285 28.738 -0.051 0.000 0.947 264 Q HN 0.738 nan 8.270 nan 0.000 0.414 265 D N 0.989 121.340 120.400 -0.081 0.000 2.455 265 D HA -0.090 4.551 4.640 0.002 0.000 0.265 265 D C 0.386 176.630 176.300 -0.094 0.000 1.284 265 D CA 0.815 54.806 54.000 -0.015 0.000 0.944 265 D CB 0.220 41.091 40.800 0.118 0.000 1.121 265 D HN 0.189 nan 8.370 nan 0.000 0.525 266 D N 2.362 122.683 120.400 -0.131 0.000 2.463 266 D HA -0.319 4.322 4.640 0.002 0.000 0.165 266 D C 1.440 177.605 176.300 -0.225 0.000 1.471 266 D CA 1.930 55.769 54.000 -0.269 0.000 1.333 266 D CB -0.744 39.599 40.800 -0.761 0.000 1.227 266 D HN 0.571 nan 8.370 nan 0.000 0.427 267 R N 0.455 120.843 120.500 -0.187 0.000 2.193 267 R HA -0.009 4.332 4.340 0.002 0.000 0.229 267 R C 2.552 178.839 176.300 -0.022 0.000 1.110 267 R CA 1.425 57.456 56.100 -0.115 0.000 0.988 267 R CB -0.321 29.905 30.300 -0.124 0.000 0.871 267 R HN 0.593 nan 8.270 nan 0.000 0.458 268 I N -0.590 119.970 120.570 -0.016 0.000 2.406 268 I HA -0.266 3.905 4.170 0.002 0.000 0.249 268 I C 1.604 177.788 176.117 0.111 0.000 1.122 268 I CA 0.953 62.287 61.300 0.056 0.000 1.431 268 I CB 0.050 38.068 38.000 0.030 0.000 1.087 268 I HN 0.313 nan 8.210 nan 0.000 0.424 269 C N 0.985 120.322 119.300 0.061 0.000 2.466 269 C HA 0.019 4.480 4.460 0.002 0.000 0.278 269 C C 3.063 178.148 174.990 0.159 0.000 1.288 269 C CA 0.808 59.907 59.018 0.134 0.000 1.722 269 C CB -1.260 26.529 27.740 0.081 0.000 2.017 269 C HN 0.658 nan 8.230 nan 0.000 0.488 270 A N -0.957 121.896 122.820 0.054 0.000 2.024 270 A HA -0.228 4.093 4.320 0.002 0.000 0.220 270 A C 1.917 179.570 177.584 0.115 0.000 1.164 270 A CA 1.758 53.818 52.037 0.037 0.000 0.643 270 A CB -0.724 18.255 19.000 -0.036 0.000 0.806 270 A HN 0.701 nan 8.150 nan 0.000 0.451 271 Y N 1.182 121.517 120.300 0.058 0.000 2.177 271 Y HA -0.128 4.423 4.550 0.002 0.000 0.291 271 Y C 2.989 179.022 175.900 0.222 0.000 1.117 271 Y CA 2.308 60.474 58.100 0.110 0.000 1.114 271 Y CB -0.704 37.792 38.460 0.061 0.000 1.017 271 Y HN 0.421 nan 8.280 nan 0.000 0.505 272 T N -1.659 113.029 114.554 0.223 0.000 2.720 272 T HA -0.243 4.108 4.350 0.002 0.000 0.268 272 T C 2.097 176.938 174.700 0.234 0.000 1.037 272 T CA 1.905 64.098 62.100 0.155 0.000 1.144 272 T CB -1.246 67.669 68.868 0.078 0.000 0.864 272 T HN 0.462 nan 8.240 nan 0.000 0.444 273 S N 1.088 117.009 115.700 0.369 0.000 2.399 273 S HA -0.083 4.388 4.470 0.002 0.000 0.231 273 S C 1.711 176.380 174.600 0.115 0.000 1.022 273 S CA 0.861 59.209 58.200 0.246 0.000 0.983 273 S CB -1.030 62.158 63.200 -0.021 0.000 0.803 273 S HN 0.505 nan 8.310 nan 0.000 0.480 274 F N 2.745 122.631 119.950 -0.106 0.000 2.039 274 F HA 0.027 4.555 4.527 0.002 0.000 0.294 274 F C 2.470 178.161 175.800 -0.181 0.000 1.130 274 F CA 1.801 59.691 58.000 -0.184 0.000 1.189 274 F CB -0.666 38.158 39.000 -0.292 0.000 0.983 274 F HN 0.151 nan 8.300 nan 0.000 0.471 275 E N 0.414 120.460 120.200 -0.257 0.000 2.070 275 E HA -0.286 4.066 4.350 0.002 0.000 0.197 275 E C 2.334 178.837 176.600 -0.162 0.000 1.004 275 E CA 1.225 57.459 56.400 -0.275 0.000 0.805 275 E CB -0.601 29.012 29.700 -0.144 0.000 0.744 275 E HN 0.517 nan 8.360 nan 0.000 0.451 276 A N 1.428 124.222 122.820 -0.043 0.000 1.873 276 A HA -0.262 4.059 4.320 0.002 0.000 0.218 276 A C 2.182 179.754 177.584 -0.019 0.000 1.193 276 A CA 2.161 54.212 52.037 0.024 0.000 0.629 276 A CB -0.568 18.524 19.000 0.153 0.000 0.826 276 A HN 0.262 nan 8.150 nan 0.000 0.447 277 M N -0.444 119.122 119.600 -0.056 0.000 2.159 277 M HA -0.043 4.438 4.480 0.002 0.000 0.263 277 M C 1.908 178.142 176.300 -0.110 0.000 1.063 277 M CA 1.750 57.012 55.300 -0.063 0.000 1.110 277 M CB -0.603 31.956 32.600 -0.069 0.000 1.374 277 M HN 0.446 nan 8.290 nan 0.000 0.411 278 L N 0.412 121.460 121.223 -0.292 0.000 1.988 278 L HA -0.163 4.178 4.340 0.002 0.000 0.207 278 L C 1.717 178.532 176.870 -0.090 0.000 1.071 278 L CA 1.973 56.639 54.840 -0.290 0.000 0.744 278 L CB -0.625 41.058 42.059 -0.627 0.000 0.893 278 L HN 0.575 nan 8.230 nan 0.000 0.433 279 E N -0.337 119.812 120.200 -0.084 0.000 2.301 279 E HA -0.052 4.299 4.350 0.002 0.000 0.195 279 E C 0.206 176.808 176.600 0.003 0.000 1.171 279 E CA -0.193 56.196 56.400 -0.018 0.000 1.142 279 E CB -0.091 29.608 29.700 -0.002 0.000 1.218 279 E HN 0.241 nan 8.360 nan 0.000 0.448 280 M N 3.276 122.880 119.600 0.007 0.000 2.080 280 M HA 0.201 4.682 4.480 0.002 0.000 0.350 280 M C -0.758 175.553 176.300 0.018 0.000 1.143 280 M CA -0.297 55.014 55.300 0.018 0.000 1.064 280 M CB 0.849 33.464 32.600 0.024 0.000 1.429 280 M HN 0.158 nan 8.290 nan 0.000 0.418 281 K N 2.895 123.302 120.400 0.012 0.000 2.208 281 K HA 0.425 4.746 4.320 0.002 0.000 0.247 281 K C -0.042 176.557 176.600 -0.002 0.000 0.953 281 K CA -0.791 55.499 56.287 0.004 0.000 0.837 281 K CB 1.297 33.801 32.500 0.006 0.000 1.131 281 K HN 0.637 nan 8.250 nan 0.000 0.431 282 N N 0.385 119.080 118.700 -0.009 0.000 2.522 282 N HA -0.190 4.551 4.740 0.002 0.000 0.281 282 N C -1.697 173.802 175.510 -0.018 0.000 1.267 282 N CA 0.744 53.786 53.050 -0.013 0.000 0.675 282 N CB -0.696 37.786 38.487 -0.009 0.000 0.890 282 N HN 0.854 nan 8.380 nan 0.000 0.542 283 A N 3.180 125.986 122.820 -0.024 0.000 2.292 283 A HA 0.416 4.737 4.320 0.002 0.000 0.319 283 A C 1.127 178.684 177.584 -0.046 0.000 1.206 283 A CA -0.568 51.450 52.037 -0.033 0.000 0.835 283 A CB 1.230 20.214 19.000 -0.027 0.000 1.164 283 A HN 0.529 nan 8.150 nan 0.000 0.505 284 K N 1.220 121.586 120.400 -0.057 0.000 2.044 284 K HA 0.061 4.382 4.320 0.002 0.000 0.204 284 K C 0.335 176.882 176.600 -0.087 0.000 1.045 284 K CA 1.205 57.453 56.287 -0.065 0.000 0.951 284 K CB 0.008 32.469 32.500 -0.066 0.000 0.738 284 K HN 0.686 nan 8.250 nan 0.000 0.443 285 K N 1.370 121.706 120.400 -0.107 0.000 2.323 285 K HA 0.170 4.492 4.320 0.002 0.000 0.259 285 K C -1.181 175.334 176.600 -0.143 0.000 0.947 285 K CA -0.229 55.970 56.287 -0.146 0.000 0.819 285 K CB 1.435 33.837 32.500 -0.164 0.000 1.109 285 K HN -0.121 nan 8.250 nan 0.000 0.429 286 T N 3.327 117.773 114.554 -0.180 0.000 2.800 286 T HA -0.039 4.312 4.350 0.002 0.000 0.283 286 T C 0.309 174.977 174.700 -0.053 0.000 0.999 286 T CA -0.060 61.965 62.100 -0.124 0.000 1.176 286 T CB -0.948 67.805 68.868 -0.191 0.000 0.973 286 T HN 0.657 nan 8.240 nan 0.000 0.519 287 C N 4.295 123.617 119.300 0.036 0.000 2.493 287 C HA 0.921 5.382 4.460 0.002 0.000 0.326 287 C C -0.142 174.893 174.990 0.075 0.000 1.200 287 C CA -1.435 57.626 59.018 0.071 0.000 1.739 287 C CB 0.038 27.789 27.740 0.018 0.000 2.300 287 C HN 0.969 nan 8.230 nan 0.000 0.500 288 I N -0.683 119.907 120.570 0.032 0.000 2.769 288 I HA 0.684 4.855 4.170 0.002 0.000 0.298 288 I C -0.622 175.443 176.117 -0.086 0.000 1.128 288 I CA -0.374 60.843 61.300 -0.138 0.000 1.031 288 I CB 2.263 39.966 38.000 -0.495 0.000 1.235 288 I HN 0.623 nan 8.210 nan 0.000 0.423 289 T N 6.177 120.677 114.554 -0.090 0.000 2.779 289 T HA 0.652 5.003 4.350 0.002 0.000 0.280 289 T C -0.212 174.471 174.700 -0.028 0.000 0.987 289 T CA -0.288 61.786 62.100 -0.043 0.000 0.966 289 T CB 1.092 69.957 68.868 -0.006 0.000 0.933 289 T HN 0.389 nan 8.240 nan 0.000 0.442 290 I N 3.879 124.432 120.570 -0.028 0.000 2.441 290 I HA 0.525 4.697 4.170 0.002 0.000 0.295 290 I C -0.667 175.443 176.117 -0.011 0.000 0.994 290 I CA -0.964 60.336 61.300 -0.001 0.000 1.144 290 I CB 1.697 39.679 38.000 -0.030 0.000 1.314 290 I HN 0.330 nan 8.210 nan 0.000 0.445 291 L N 7.089 128.319 121.223 0.012 0.000 2.529 291 L HA 0.485 4.826 4.340 0.002 0.000 0.260 291 L C -0.324 176.558 176.870 0.019 0.000 0.997 291 L CA -0.615 54.226 54.840 0.002 0.000 0.885 291 L CB 1.456 43.507 42.059 -0.013 0.000 1.185 291 L HN 0.447 nan 8.230 nan 0.000 0.442 292 V N -1.543 118.389 119.914 0.029 0.000 3.284 292 V HA 0.752 4.873 4.120 0.002 0.000 0.309 292 V C -0.663 175.471 176.094 0.067 0.000 1.190 292 V CA -0.491 61.833 62.300 0.040 0.000 1.038 292 V CB 2.191 34.029 31.823 0.025 0.000 1.198 292 V HN 0.689 nan 8.190 nan 0.000 0.465 293 D N -1.469 118.964 120.400 0.055 0.000 2.784 293 D HA 0.342 4.983 4.640 0.002 0.000 0.256 293 D C -0.161 176.164 176.300 0.042 0.000 1.129 293 D CA -0.441 53.602 54.000 0.072 0.000 1.102 293 D CB 1.187 42.023 40.800 0.059 0.000 1.330 293 D HN 0.491 nan 8.370 nan 0.000 0.626 294 K N -0.674 119.771 120.400 0.075 0.000 3.426 294 K HA -0.201 4.120 4.320 0.002 0.000 0.315 294 K C 1.114 177.691 176.600 -0.038 0.000 1.293 294 K CA 1.257 57.589 56.287 0.076 0.000 0.955 294 K CB -1.437 31.090 32.500 0.044 0.000 1.238 294 K HN 0.703 nan 8.250 nan 0.000 0.441 295 E N 1.656 121.775 120.200 -0.135 0.000 2.047 295 E HA -0.164 4.187 4.350 0.002 0.000 0.191 295 E C 1.088 177.504 176.600 -0.307 0.000 0.987 295 E CA 1.195 57.434 56.400 -0.268 0.000 0.799 295 E CB 0.197 29.585 29.700 -0.519 0.000 0.752 295 E HN 0.340 nan 8.360 nan 0.000 0.449 296 E N 0.312 120.274 120.200 -0.397 0.000 2.401 296 E HA -0.085 4.266 4.350 0.002 0.000 0.199 296 E C 1.620 177.984 176.600 -0.392 0.000 1.023 296 E CA 0.316 56.486 56.400 -0.383 0.000 0.859 296 E CB 0.219 29.640 29.700 -0.467 0.000 0.780 296 E HN 0.115 nan 8.360 nan 0.000 0.523 297 V N -1.033 118.693 119.914 -0.313 0.000 3.528 297 V HA 0.254 4.375 4.120 0.002 0.000 0.294 297 V C 1.101 177.128 176.094 -0.111 0.000 1.404 297 V CA 0.983 63.137 62.300 -0.243 0.000 1.065 297 V CB 0.723 32.485 31.823 -0.101 0.000 0.904 297 V HN 0.374 nan 8.190 nan 0.000 0.435 298 G N -0.671 108.072 108.800 -0.096 0.000 2.551 298 G HA2 -0.174 3.787 3.960 0.002 0.000 0.186 298 G HA3 -0.174 3.787 3.960 0.002 0.000 0.186 298 G C 0.436 175.312 174.900 -0.038 0.000 1.002 298 G CA 0.203 45.273 45.100 -0.050 0.000 0.723 298 G HN 0.903 nan 8.290 nan 0.000 0.481 299 S N -0.630 115.038 115.700 -0.053 0.000 3.672 299 S HA -0.220 4.252 4.470 0.002 0.000 0.319 299 S C 0.802 175.381 174.600 -0.035 0.000 1.151 299 S CA 1.138 59.305 58.200 -0.054 0.000 0.911 299 S CB -2.367 60.783 63.200 -0.084 0.000 0.939 299 S HN 2.085 nan 8.310 nan 0.000 0.524 300 I N 0.102 120.661 120.570 -0.018 0.000 3.494 300 I HA 0.625 4.796 4.170 0.002 0.000 0.266 300 I C 1.493 177.604 176.117 -0.010 0.000 1.264 300 I CA 0.171 61.464 61.300 -0.011 0.000 1.230 300 I CB -0.514 37.482 38.000 -0.006 0.000 1.420 300 I HN 0.200 nan 8.210 nan 0.000 0.675 301 G N -0.101 108.695 108.800 -0.006 0.000 2.590 301 G HA2 0.412 4.373 3.960 0.002 0.000 0.276 301 G HA3 0.412 4.373 3.960 0.002 0.000 0.276 301 G C 0.722 175.626 174.900 0.007 0.000 1.337 301 G CA 0.748 45.848 45.100 0.001 0.000 1.030 301 G HN 1.921 nan 8.290 nan 0.000 0.534 302 A N -2.533 120.297 122.820 0.016 0.000 1.475 302 A HA -0.225 4.096 4.320 0.002 0.000 0.222 302 A C 1.499 179.099 177.584 0.026 0.000 0.487 302 A CA 2.730 54.778 52.037 0.019 0.000 1.107 302 A CB -2.000 17.004 19.000 0.007 0.000 1.460 302 A HN 2.186 nan 8.150 nan 0.000 0.719 303 T N -3.725 110.841 114.554 0.021 0.000 3.604 303 T HA 0.609 4.960 4.350 0.002 0.000 0.305 303 T C 0.830 175.543 174.700 0.022 0.000 0.978 303 T CA 0.880 62.995 62.100 0.026 0.000 0.999 303 T CB 0.278 69.158 68.868 0.019 0.000 1.204 303 T HN 1.992 nan 8.240 nan 0.000 0.476 304 G N 1.177 109.985 108.800 0.013 0.000 2.917 304 G HA2 0.264 4.225 3.960 0.002 0.000 0.202 304 G HA3 0.264 4.225 3.960 0.002 0.000 0.202 304 G C 0.727 175.608 174.900 -0.031 0.000 1.302 304 G CA 0.055 45.149 45.100 -0.009 0.000 0.685 304 G HN 0.359 nan 8.290 nan 0.000 0.914 305 M N 2.025 121.605 119.600 -0.034 0.000 2.371 305 M HA 0.274 4.755 4.480 0.002 0.000 0.246 305 M C 0.829 177.121 176.300 -0.012 0.000 1.103 305 M CA -0.031 55.236 55.300 -0.056 0.000 1.010 305 M CB 0.148 32.707 32.600 -0.069 0.000 1.457 305 M HN 0.334 nan 8.290 nan 0.000 0.486 306 Q N 0.065 119.879 119.800 0.024 0.000 2.839 306 Q HA 0.023 4.364 4.340 0.002 0.000 0.229 306 Q C 0.573 176.644 176.000 0.119 0.000 1.140 306 Q CA 0.596 56.436 55.803 0.062 0.000 1.077 306 Q CB -0.382 28.399 28.738 0.071 0.000 1.335 306 Q HN 0.114 nan 8.270 nan 0.000 0.610 307 S N -0.911 114.883 115.700 0.158 0.000 2.556 307 S HA 0.020 4.491 4.470 0.002 0.000 0.216 307 S C 1.123 175.897 174.600 0.289 0.000 0.970 307 S CA -0.203 58.160 58.200 0.271 0.000 0.912 307 S CB 0.039 63.406 63.200 0.279 0.000 0.790 307 S HN 0.518 nan 8.310 nan 0.000 0.504 308 K N 1.597 122.125 120.400 0.213 0.000 2.189 308 K HA -0.189 4.132 4.320 0.002 0.000 0.207 308 K C 1.513 178.258 176.600 0.241 0.000 1.046 308 K CA 1.483 57.883 56.287 0.188 0.000 0.928 308 K CB -0.368 32.227 32.500 0.158 0.000 0.720 308 K HN 0.501 nan 8.250 nan 0.000 0.458 309 F N -0.047 119.989 119.950 0.143 0.000 2.179 309 F HA -0.048 4.480 4.527 0.002 0.000 0.292 309 F C 2.041 177.936 175.800 0.159 0.000 1.089 309 F CA 0.608 58.690 58.000 0.136 0.000 1.295 309 F CB -0.595 38.466 39.000 0.101 0.000 1.041 309 F HN -0.024 nan 8.300 nan 0.000 0.487 310 F N 2.549 122.646 119.950 0.245 0.000 2.000 310 F HA -0.202 4.326 4.527 0.002 0.000 0.296 310 F C 1.803 177.567 175.800 -0.059 0.000 1.159 310 F CA 1.978 60.026 58.000 0.081 0.000 1.183 310 F CB -1.224 37.923 39.000 0.244 0.000 0.959 310 F HN 0.230 nan 8.300 nan 0.000 0.490 311 E N 0.269 120.487 120.200 0.031 0.000 2.860 311 E HA 0.031 4.382 4.350 0.002 0.000 0.318 311 E C 0.440 176.986 176.600 -0.090 0.000 1.481 311 E CA 0.304 56.636 56.400 -0.113 0.000 1.613 311 E CB -0.751 28.966 29.700 0.029 0.000 1.279 311 E HN 0.501 nan 8.360 nan 0.000 0.489 312 N N 0.483 119.082 118.700 -0.168 0.000 2.223 312 N HA -0.075 4.666 4.740 0.002 0.000 0.309 312 N C 0.856 176.244 175.510 -0.203 0.000 0.844 312 N CA 0.661 53.633 53.050 -0.130 0.000 0.672 312 N CB 0.008 38.486 38.487 -0.014 0.000 2.157 312 N HN 0.178 nan 8.380 nan 0.000 0.984 313 T N 0.972 115.356 114.554 -0.284 0.000 2.915 313 T HA 0.015 4.366 4.350 0.002 0.000 0.269 313 T C 1.887 176.464 174.700 -0.206 0.000 1.071 313 T CA 1.370 63.328 62.100 -0.236 0.000 1.132 313 T CB 0.162 68.698 68.868 -0.554 0.000 0.878 313 T HN 0.029 nan 8.240 nan 0.000 0.479 314 V N 1.645 121.395 119.914 -0.273 0.000 2.273 314 V HA -0.023 4.098 4.120 0.002 0.000 0.242 314 V C 2.909 178.896 176.094 -0.178 0.000 1.035 314 V CA 1.423 63.587 62.300 -0.226 0.000 1.013 314 V CB -1.250 30.391 31.823 -0.304 0.000 0.652 314 V HN 0.471 nan 8.190 nan 0.000 0.452 315 A N -0.571 122.140 122.820 -0.182 0.000 2.139 315 A HA -0.313 4.008 4.320 0.002 0.000 0.221 315 A C 2.088 179.565 177.584 -0.179 0.000 1.159 315 A CA 2.132 54.078 52.037 -0.152 0.000 0.662 315 A CB -0.511 18.411 19.000 -0.131 0.000 0.796 315 A HN 0.640 nan 8.150 nan 0.000 0.463 316 D N -0.868 119.392 120.400 -0.234 0.000 2.323 316 D HA 0.050 4.691 4.640 0.002 0.000 0.218 316 D C 1.781 177.978 176.300 -0.172 0.000 0.973 316 D CA 0.337 54.160 54.000 -0.294 0.000 0.890 316 D CB 0.060 40.504 40.800 -0.594 0.000 1.011 316 D HN 0.445 nan 8.370 nan 0.000 0.499 317 I N 1.246 121.750 120.570 -0.110 0.000 2.493 317 I HA -0.208 3.963 4.170 0.002 0.000 0.254 317 I C 2.576 178.658 176.117 -0.059 0.000 1.160 317 I CA 0.406 61.681 61.300 -0.042 0.000 1.445 317 I CB -0.117 37.878 38.000 -0.008 0.000 1.086 317 I HN 0.110 nan 8.210 nan 0.000 0.433 318 M N 0.035 119.585 119.600 -0.084 0.000 2.149 318 M HA -0.149 4.333 4.480 0.002 0.000 0.261 318 M C 1.202 177.461 176.300 -0.068 0.000 1.064 318 M CA 1.489 56.745 55.300 -0.074 0.000 1.102 318 M CB 0.120 32.670 32.600 -0.082 0.000 1.369 318 M HN 0.082 nan 8.290 nan 0.000 0.408 326 E N -0.066 120.113 120.200 -0.034 0.000 2.907 326 E HA 0.196 4.547 4.350 0.002 0.000 0.197 326 E C 0.267 176.846 176.600 -0.035 0.000 1.150 326 E CA -0.480 55.897 56.400 -0.038 0.000 1.134 326 E CB 0.486 30.165 29.700 -0.036 0.000 2.214 326 E HN -0.074 nan 8.360 nan 0.000 0.541 327 L N 3.215 124.421 121.223 -0.029 0.000 2.685 327 L HA -0.184 4.157 4.340 0.002 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 -0.020 0.000 0.876 327 L CB -0.002 42.047 42.059 -0.017 0.000 1.124 327 L HN 0.488 nan 8.230 nan 0.000 0.507 328 K N 3.142 123.539 120.400 -0.005 0.000 2.037 328 K HA -0.323 3.998 4.320 0.002 0.000 0.229 328 K C 1.668 178.286 176.600 0.030 0.000 1.040 328 K CA 2.799 59.093 56.287 0.012 0.000 0.981 328 K CB -0.603 31.922 32.500 0.042 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.116 117.129 121.223 0.035 0.000 4.252 329 L HA -0.435 3.906 4.340 0.002 0.000 0.370 329 L C 0.886 177.808 176.870 0.086 0.000 0.743 329 L CA 3.282 58.154 54.840 0.052 0.000 2.767 329 L CB -1.033 41.062 42.059 0.060 0.000 0.809 329 L HN 0.354 nan 8.230 nan 0.000 0.696 330 R N -1.467 119.093 120.500 0.101 0.000 1.384 330 R HA -0.319 4.022 4.340 0.002 0.000 0.053 330 R C 1.626 178.031 176.300 0.175 0.000 0.951 330 R CA 2.437 58.619 56.100 0.137 0.000 1.970 330 R CB -2.168 28.202 30.300 0.117 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.033 121.539 120.400 0.176 0.000 2.184 331 K HA -0.170 4.151 4.320 0.002 0.000 0.210 331 K C 2.046 178.805 176.600 0.265 0.000 1.048 331 K CA 2.452 58.883 56.287 0.240 0.000 0.931 331 K CB -0.724 31.924 32.500 0.247 0.000 0.718 331 K HN 0.575 nan 8.250 nan 0.000 0.465 332 A N 0.537 123.507 122.820 0.250 0.000 1.881 332 A HA -0.263 4.059 4.320 0.002 0.000 0.219 332 A C 2.185 179.984 177.584 0.358 0.000 1.215 332 A CA 2.249 54.478 52.037 0.321 0.000 0.648 332 A CB -0.848 18.350 19.000 0.331 0.000 0.832 332 A HN 0.270 nan 8.150 nan 0.000 0.455 333 L N -3.122 118.211 121.223 0.184 0.000 2.095 333 L HA -0.093 4.248 4.340 0.002 0.000 0.204 333 L C 2.568 179.544 176.870 0.177 0.000 1.080 333 L CA 1.408 56.290 54.840 0.070 0.000 0.759 333 L CB -0.723 41.226 42.059 -0.182 0.000 0.914 333 L HN 0.531 nan 8.230 nan 0.000 0.439 334 Y N 1.489 121.861 120.300 0.119 0.000 2.241 334 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 334 Y C 1.940 177.892 175.900 0.088 0.000 1.166 334 Y CA 1.529 59.700 58.100 0.119 0.000 1.203 334 Y CB -0.186 38.343 38.460 0.115 0.000 0.977 334 Y HN 0.228 nan 8.280 nan 0.000 0.529 335 N N 0.265 119.042 118.700 0.127 0.000 2.295 335 N HA 0.070 4.811 4.740 0.002 0.000 0.221 335 N C -0.376 175.145 175.510 0.018 0.000 1.129 335 N CA 0.294 53.356 53.050 0.019 0.000 0.836 335 N CB 0.265 38.788 38.487 0.061 0.000 1.040 335 N HN 0.102 nan 8.380 nan 0.000 0.494 336 S N 0.365 116.097 115.700 0.053 0.000 2.713 336 S HA 0.377 4.848 4.470 0.002 0.000 0.283 336 S C 0.107 174.710 174.600 0.005 0.000 1.161 336 S CA -0.613 57.648 58.200 0.101 0.000 0.999 336 S CB 1.808 65.138 63.200 0.216 0.000 1.039 336 S HN 0.123 nan 8.310 nan 0.000 0.548 337 E N 0.929 121.166 120.200 0.063 0.000 2.218 337 E HA 0.431 4.782 4.350 0.002 0.000 0.263 337 E C -0.939 175.815 176.600 0.258 0.000 0.879 337 E CA -0.225 56.228 56.400 0.088 0.000 0.762 337 E CB 2.062 31.914 29.700 0.254 0.000 1.166 337 E HN 0.455 nan 8.360 nan 0.000 0.415 338 M N 3.116 122.809 119.600 0.156 0.000 2.705 338 M HA 0.462 4.943 4.480 0.002 0.000 0.311 338 M C -1.463 174.892 176.300 0.092 0.000 1.214 338 M CA -0.902 54.484 55.300 0.143 0.000 0.920 338 M CB 1.217 33.819 32.600 0.003 0.000 1.687 338 M HN 0.460 nan 8.290 nan 0.000 0.481 339 L N 2.294 123.478 121.223 -0.064 0.000 2.625 339 L HA 0.324 4.665 4.340 0.002 0.000 0.255 339 L C -0.548 176.184 176.870 -0.231 0.000 1.493 339 L CA 0.186 54.882 54.840 -0.241 0.000 0.796 339 L CB 0.839 42.567 42.059 -0.551 0.000 1.064 339 L HN 0.752 nan 8.230 nan 0.000 0.516 340 S N 0.742 116.354 115.700 -0.146 0.000 2.589 340 S HA 0.249 4.720 4.470 0.002 0.000 0.306 340 S C 0.504 175.026 174.600 -0.130 0.000 1.221 340 S CA 0.055 58.175 58.200 -0.133 0.000 1.159 340 S CB -0.202 62.938 63.200 -0.100 0.000 0.990 340 S HN 0.592 nan 8.310 nan 0.000 0.514 341 S N 3.721 119.341 115.700 -0.134 0.000 2.593 341 S HA 0.761 5.232 4.470 0.002 0.000 0.297 341 S C -0.972 173.602 174.600 -0.043 0.000 1.112 341 S CA -0.817 57.334 58.200 -0.082 0.000 1.043 341 S CB 1.813 65.013 63.200 -0.001 0.000 1.054 341 S HN 0.704 nan 8.310 nan 0.000 0.516 342 D N 0.222 120.605 120.400 -0.028 0.000 2.745 342 D HA 0.271 4.913 4.640 0.002 0.000 0.221 342 D C -0.290 176.003 176.300 -0.011 0.000 1.237 342 D CA -0.536 53.460 54.000 -0.007 0.000 0.781 342 D CB 1.883 42.719 40.800 0.060 0.000 1.575 342 D HN 0.710 nan 8.370 nan 0.000 0.482 343 V N 0.922 120.830 119.914 -0.010 0.000 3.061 343 V HA 0.529 4.650 4.120 0.002 0.000 0.306 343 V C 0.302 176.382 176.094 -0.023 0.000 1.118 343 V CA 0.009 62.299 62.300 -0.017 0.000 1.231 343 V CB 0.520 32.335 31.823 -0.015 0.000 0.956 343 V HN 0.462 nan 8.190 nan 0.000 0.499 344 S N 1.675 117.356 115.700 -0.032 0.000 2.677 344 S HA 0.840 5.311 4.470 0.002 0.000 0.304 344 S C 0.023 174.593 174.600 -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 64.909 63.200 -0.035 0.000 1.127 344 S HN 1.492 nan 8.310 nan 0.000 0.511 345 A N 1.064 123.846 122.820 -0.062 0.000 2.347 345 A HA 0.671 4.992 4.320 0.002 0.000 0.287 345 A C 0.293 177.835 177.584 -0.070 0.000 1.199 345 A CA -0.481 51.511 52.037 -0.075 0.000 0.851 345 A CB -0.431 18.517 19.000 -0.088 0.000 1.118 345 A HN 0.964 nan 8.150 nan 0.000 0.525 346 A N 2.421 125.201 122.820 -0.067 0.000 2.340 346 A HA 0.542 4.863 4.320 0.002 0.000 0.268 346 A C -0.087 177.437 177.584 -0.100 0.000 1.100 346 A CA -0.481 51.514 52.037 -0.069 0.000 0.803 346 A CB -0.010 18.977 19.000 -0.023 0.000 1.043 346 A HN 1.080 nan 8.150 nan 0.000 0.488 347 F N 2.302 122.043 119.950 -0.349 0.000 2.590 347 F HA 0.105 4.633 4.527 0.002 0.000 0.389 347 F C 0.352 176.060 175.800 -0.154 0.000 1.049 347 F CA 0.470 58.260 58.000 -0.351 0.000 1.199 347 F CB 0.346 38.880 39.000 -0.777 0.000 1.058 347 F HN 0.573 nan 8.300 nan 0.000 0.556 348 D N 9.110 129.131 120.400 -0.632 0.000 2.280 348 D HA 0.207 4.848 4.640 0.002 0.000 0.236 348 D C -1.726 174.287 176.300 -0.477 0.000 1.082 348 D CA -2.220 51.574 54.000 -0.344 0.000 0.834 348 D CB 1.842 42.556 40.800 -0.145 0.000 1.100 348 D HN 0.302 nan 8.370 nan 0.000 0.486 349 P HA -0.072 nan 4.420 nan 0.000 0.231 349 P C 0.572 177.810 177.300 -0.103 0.000 1.158 349 P CA 0.450 63.546 63.100 -0.007 0.000 0.763 349 P CB 0.636 32.413 31.700 0.128 0.000 0.805 350 N N -0.886 117.711 118.700 -0.171 0.000 2.395 350 N HA -0.026 4.715 4.740 0.002 0.000 0.175 350 N C -0.133 174.965 175.510 -0.687 0.000 1.029 350 N CA 0.787 53.614 53.050 -0.371 0.000 0.897 350 N CB 0.076 38.362 38.487 -0.336 0.000 0.991 350 N HN 0.290 nan 8.380 nan 0.000 0.441 351 Y N 0.302 120.490 120.300 -0.187 0.000 2.628 351 Y HA 0.325 4.876 4.550 0.001 0.000 0.354 351 Y C -1.773 173.959 175.900 -0.281 0.000 1.061 351 Y CA -1.623 56.372 58.100 -0.174 0.000 1.251 351 Y CB 1.654 40.026 38.460 -0.147 0.000 1.098 351 Y HN -0.016 nan 8.280 nan 0.000 0.626 352 P HA -0.064 nan 4.420 nan 0.000 0.219 352 P C 0.432 177.788 177.300 0.093 0.000 1.154 352 P CA 1.098 64.155 63.100 -0.072 0.000 0.826 352 P CB 0.593 32.416 31.700 0.205 0.000 0.795 353 N N 0.231 118.977 118.700 0.077 0.000 2.635 353 N HA -0.061 4.680 4.740 0.002 0.000 0.191 353 N C 1.575 177.126 175.510 0.069 0.000 1.155 353 N CA 0.361 53.460 53.050 0.083 0.000 0.927 353 N CB -0.395 38.131 38.487 0.065 0.000 0.976 353 N HN 0.105 nan 8.380 nan 0.000 0.448 354 V N -0.213 119.730 119.914 0.048 0.000 3.354 354 V HA 0.195 4.316 4.120 0.002 0.000 0.258 354 V C 0.617 176.734 176.094 0.038 0.000 1.159 354 V CA 0.594 62.909 62.300 0.025 0.000 1.125 354 V CB 0.097 31.913 31.823 -0.012 0.000 0.774 354 V HN 0.108 nan 8.190 nan 0.000 0.464 355 M N -0.686 118.965 119.600 0.086 0.000 2.662 355 M HA 0.402 4.883 4.480 0.002 0.000 0.310 355 M C 0.533 176.941 176.300 0.180 0.000 1.204 355 M CA -0.339 55.041 55.300 0.135 0.000 0.891 355 M CB 1.895 34.604 32.600 0.181 0.000 1.732 355 M HN -0.191 nan 8.290 nan 0.000 0.467 356 E N 1.040 121.322 120.200 0.137 0.000 2.485 356 E HA -0.067 4.284 4.350 0.002 0.000 0.194 356 E C 0.327 176.989 176.600 0.104 0.000 1.098 356 E CA 0.404 56.870 56.400 0.111 0.000 0.878 356 E CB 0.209 29.959 29.700 0.083 0.000 0.939 356 E HN 0.646 nan 8.360 nan 0.000 0.503 357 K N -0.054 120.427 120.400 0.136 0.000 11.088 357 K HA -0.281 4.041 4.320 0.002 0.000 0.518 357 K C 0.065 176.706 176.600 0.067 0.000 0.411 357 K CA 2.149 58.442 56.287 0.010 0.000 1.873 357 K CB -0.944 31.547 32.500 -0.016 0.000 0.794 357 K HN 0.126 nan 8.250 nan 0.000 1.246 358 R N 1.188 121.710 120.500 0.037 0.000 2.694 358 R HA 0.196 4.537 4.340 0.002 0.000 0.268 358 R C 0.121 176.449 176.300 0.046 0.000 1.061 358 R CA 0.666 56.782 56.100 0.027 0.000 1.133 358 R CB 0.075 30.382 30.300 0.013 0.000 1.020 358 R HN 0.599 nan 8.270 nan 0.000 0.475 359 N N -0.132 118.579 118.700 0.019 0.000 2.776 359 N HA -0.158 4.584 4.740 0.002 0.000 0.249 359 N C -1.342 174.182 175.510 0.023 0.000 1.111 359 N CA 1.135 54.195 53.050 0.017 0.000 0.711 359 N CB -0.776 37.738 38.487 0.045 0.000 1.065 359 N HN 0.447 nan 8.380 nan 0.000 0.556 360 S N -0.464 115.263 115.700 0.046 0.000 2.541 360 S HA 0.708 5.179 4.470 0.002 0.000 0.280 360 S C 0.029 174.624 174.600 -0.009 0.000 1.112 360 S CA -0.478 57.730 58.200 0.013 0.000 0.925 360 S CB 2.529 65.739 63.200 0.016 0.000 1.067 360 S HN 0.433 nan 8.310 nan 0.000 0.479 361 A N 2.021 124.806 122.820 -0.059 0.000 2.388 361 A HA 0.643 4.965 4.320 0.002 0.000 0.257 361 A C -1.285 176.220 177.584 -0.131 0.000 1.095 361 A CA 0.080 52.104 52.037 -0.021 0.000 0.791 361 A CB -0.108 18.885 19.000 -0.012 0.000 1.029 361 A HN 0.697 nan 8.150 nan 0.000 0.489 362 Y N 0.607 120.913 120.300 0.010 0.000 2.429 362 Y HA 0.399 4.951 4.550 0.002 0.000 0.342 362 Y C 0.249 176.192 175.900 0.072 0.000 1.004 362 Y CA -0.648 57.485 58.100 0.055 0.000 1.075 362 Y CB 1.795 40.258 38.460 0.005 0.000 1.214 362 Y HN 0.590 nan 8.280 nan 0.000 0.455 363 L N 3.142 124.497 121.223 0.221 0.000 2.742 363 L HA 0.190 4.532 4.340 0.002 0.000 0.275 363 L C 0.944 177.958 176.870 0.240 0.000 1.141 363 L CA 1.322 56.280 54.840 0.197 0.000 0.987 363 L CB -0.484 41.691 42.059 0.192 0.000 1.319 363 L HN 1.062 nan 8.230 nan 0.000 0.478 364 G N 2.614 111.533 108.800 0.199 0.000 2.184 364 G HA2 -0.237 3.724 3.960 0.002 0.000 0.206 364 G HA3 -0.237 3.724 3.960 0.002 0.000 0.206 364 G C 0.693 175.654 174.900 0.101 0.000 0.995 364 G CA -0.207 45.012 45.100 0.200 0.000 0.651 364 G HN 0.581 nan 8.290 nan 0.000 0.511 365 K N 0.923 121.380 120.400 0.095 0.000 2.596 365 K HA 0.468 4.790 4.320 0.002 0.000 0.211 365 K C 1.306 177.918 176.600 0.020 0.000 1.046 365 K CA 0.463 56.777 56.287 0.044 0.000 1.202 365 K CB 0.294 32.825 32.500 0.052 0.000 0.925 365 K HN 1.351 nan 8.250 nan 0.000 0.486 366 G N 1.715 110.517 108.800 0.003 0.000 2.582 366 G HA2 -0.243 3.718 3.960 0.002 0.000 0.222 366 G HA3 -0.243 3.718 3.960 0.002 0.000 0.222 366 G C -0.604 174.333 174.900 0.063 0.000 1.311 366 G CA -0.797 44.312 45.100 0.016 0.000 0.915 366 G HN 0.245 nan 8.290 nan 0.000 0.528 367 I N 0.098 120.735 120.570 0.111 0.000 2.696 367 I HA 0.471 4.643 4.170 0.002 0.000 0.284 367 I C 0.763 177.009 176.117 0.215 0.000 1.129 367 I CA -0.734 60.625 61.300 0.098 0.000 1.410 367 I CB 0.785 38.829 38.000 0.074 0.000 1.399 367 I HN 0.482 nan 8.210 nan 0.000 0.579 368 V N 7.350 127.315 119.914 0.086 0.000 2.539 368 V HA 0.356 4.477 4.120 0.002 0.000 0.292 368 V C -0.545 175.550 176.094 0.001 0.000 1.045 368 V CA -0.350 62.022 62.300 0.119 0.000 0.945 368 V CB 1.349 33.191 31.823 0.032 0.000 0.993 368 V HN 0.442 nan 8.190 nan 0.000 0.464 369 F N 2.650 122.643 119.950 0.073 0.000 2.507 369 F HA 0.539 5.067 4.527 0.002 0.000 0.325 369 F C 0.293 176.083 175.800 -0.016 0.000 1.116 369 F CA -0.648 57.366 58.000 0.023 0.000 0.930 369 F CB 1.992 41.004 39.000 0.020 0.000 1.146 369 F HN 0.400 nan 8.300 nan 0.000 0.447 370 N N 3.911 122.645 118.700 0.057 0.000 2.573 370 N HA 0.141 4.882 4.740 0.002 0.000 0.262 370 N C 0.647 176.137 175.510 -0.034 0.000 1.029 370 N CA -0.428 52.599 53.050 -0.039 0.000 0.882 370 N CB 2.150 40.594 38.487 -0.072 0.000 1.204 370 N HN 0.679 nan 8.380 nan 0.000 0.519 371 K N 2.014 122.364 120.400 -0.083 0.000 2.032 371 K HA -0.144 4.177 4.320 0.002 0.000 0.209 371 K C -0.121 176.522 176.600 0.072 0.000 1.048 371 K CA 1.624 57.922 56.287 0.017 0.000 0.927 371 K CB 0.137 32.673 32.500 0.061 0.000 0.712 371 K HN 0.614 nan 8.250 nan 0.000 0.441 372 Y N -2.039 118.300 120.300 0.066 0.000 2.581 372 Y HA 0.532 5.083 4.550 0.002 0.000 0.345 372 Y C -1.260 174.664 175.900 0.039 0.000 1.036 372 Y CA -1.079 57.050 58.100 0.047 0.000 1.042 372 Y CB 1.799 40.281 38.460 0.036 0.000 1.289 372 Y HN -0.064 nan 8.280 nan 0.000 0.471 373 T N -0.706 113.983 114.554 0.225 0.000 3.424 373 T HA 0.614 4.966 4.350 0.002 0.000 0.293 373 T C -0.348 174.422 174.700 0.118 0.000 0.788 373 T CA -0.168 62.013 62.100 0.134 0.000 1.337 373 T CB 0.138 69.036 68.868 0.050 0.000 0.948 373 T HN 1.342 nan 8.240 nan 0.000 0.534 374 G N 1.250 110.129 108.800 0.131 0.000 3.302 374 G HA2 0.817 4.779 3.960 0.002 0.000 0.170 374 G HA3 0.817 4.779 3.960 0.002 0.000 0.170 374 G C -0.415 174.509 174.900 0.041 0.000 1.119 374 G CA -0.369 44.767 45.100 0.060 0.000 0.826 374 G HN 0.583 nan 8.290 nan 0.000 0.646 375 S N -1.125 114.585 115.700 0.016 0.000 4.333 375 S HA 0.374 4.845 4.470 0.002 0.000 0.203 375 S C 0.096 174.697 174.600 0.001 0.000 1.107 375 S CA -0.691 57.513 58.200 0.007 0.000 1.753 375 S CB 0.177 63.374 63.200 -0.006 0.000 1.009 375 S HN 0.244 nan 8.310 nan 0.000 0.779 376 R N 2.355 122.849 120.500 -0.010 0.000 2.808 376 R HA 0.261 4.602 4.340 0.002 0.000 0.248 376 R C 0.468 176.752 176.300 -0.027 0.000 1.539 376 R CA 0.692 56.783 56.100 -0.015 0.000 1.071 376 R CB -1.165 29.125 30.300 -0.016 0.000 1.172 376 R HN 0.942 nan 8.270 nan 0.000 0.579 377 G N 2.139 110.919 108.800 -0.033 0.000 2.325 377 G HA2 -0.304 3.657 3.960 0.002 0.000 0.248 377 G HA3 -0.304 3.657 3.960 0.002 0.000 0.248 377 G C 0.266 175.116 174.900 -0.082 0.000 1.108 377 G CA 0.049 45.112 45.100 -0.061 0.000 0.881 377 G HN 0.682 nan 8.290 nan 0.000 0.494 378 K N -1.898 118.457 120.400 -0.075 0.000 3.193 378 K HA -0.231 4.090 4.320 0.002 0.000 0.294 378 K C 0.919 177.493 176.600 -0.043 0.000 1.185 378 K CA 1.016 57.263 56.287 -0.068 0.000 0.866 378 K CB -1.601 30.791 32.500 -0.179 0.000 1.227 378 K HN 1.272 nan 8.250 nan 0.000 0.467 379 S N 0.498 116.172 115.700 -0.043 0.000 2.537 379 S HA 0.336 4.807 4.470 0.002 0.000 0.286 379 S C 1.005 175.566 174.600 -0.065 0.000 1.299 379 S CA 0.824 58.992 58.200 -0.054 0.000 1.067 379 S CB 0.599 63.770 63.200 -0.047 0.000 0.864 379 S HN 0.768 nan 8.310 nan 0.000 0.494 380 G N 3.458 112.194 108.800 -0.107 0.000 2.381 380 G HA2 -0.117 3.844 3.960 0.002 0.000 0.281 380 G HA3 -0.117 3.844 3.960 0.002 0.000 0.281 380 G C 0.163 174.964 174.900 -0.164 0.000 0.984 380 G CA 0.047 45.041 45.100 -0.176 0.000 1.339 380 G HN 2.096 nan 8.290 nan 0.000 0.485 381 C N -0.093 119.113 119.300 -0.157 0.000 3.224 381 C HA 0.711 5.172 4.460 0.002 0.000 0.348 381 C C -0.128 174.874 174.990 0.019 0.000 1.242 381 C CA -1.173 57.825 59.018 -0.034 0.000 1.180 381 C CB 1.479 29.247 27.740 0.048 0.000 1.458 381 C HN 1.018 nan 8.230 nan 0.000 0.485 382 N N 0.951 119.723 118.700 0.120 0.000 2.514 382 N HA 0.334 5.076 4.740 0.002 0.000 0.277 382 N C -1.372 174.209 175.510 0.120 0.000 1.126 382 N CA 0.398 53.522 53.050 0.124 0.000 0.978 382 N CB 1.326 39.904 38.487 0.151 0.000 1.106 382 N HN 0.890 nan 8.380 nan 0.000 0.461 383 D N 2.024 122.488 120.400 0.107 0.000 2.441 383 D HA 0.384 5.025 4.640 0.002 0.000 0.231 383 D C -0.505 175.869 176.300 0.122 0.000 1.073 383 D CA -0.424 53.658 54.000 0.137 0.000 0.850 383 D CB 1.079 41.946 40.800 0.112 0.000 1.062 383 D HN 0.617 nan 8.370 nan 0.000 0.524 384 A N 4.077 126.982 122.820 0.143 0.000 2.531 384 A HA 0.174 4.495 4.320 0.002 0.000 0.236 384 A C 0.410 178.083 177.584 0.148 0.000 1.062 384 A CA -0.229 51.902 52.037 0.156 0.000 0.760 384 A CB 0.157 19.275 19.000 0.198 0.000 0.995 384 A HN 0.653 nan 8.150 nan 0.000 0.501 385 N N 3.711 122.500 118.700 0.149 0.000 2.520 385 N HA 0.170 4.911 4.740 0.002 0.000 0.273 385 N C -1.657 173.935 175.510 0.138 0.000 1.155 385 N CA -1.399 51.726 53.050 0.125 0.000 0.967 385 N CB 0.974 39.520 38.487 0.098 0.000 1.092 385 N HN 0.437 nan 8.380 nan 0.000 0.457 386 P HA -0.192 nan 4.420 nan 0.000 0.215 386 P C 0.926 178.257 177.300 0.052 0.000 1.153 386 P CA 1.534 64.672 63.100 0.062 0.000 0.853 386 P CB 0.335 32.066 31.700 0.052 0.000 0.788 387 E N -0.244 119.999 120.200 0.071 0.000 2.097 387 E HA -0.246 4.106 4.350 0.002 0.000 0.196 387 E C 2.224 178.885 176.600 0.102 0.000 1.000 387 E CA 1.307 57.748 56.400 0.069 0.000 0.804 387 E CB -1.694 28.050 29.700 0.073 0.000 0.740 387 E HN 0.307 nan 8.360 nan 0.000 0.454 388 Y N 1.836 122.137 120.300 0.002 0.000 2.200 388 Y HA -0.050 4.501 4.550 0.002 0.000 0.290 388 Y C 2.333 178.225 175.900 -0.014 0.000 1.137 388 Y CA 0.895 59.001 58.100 0.010 0.000 1.163 388 Y CB -0.322 38.155 38.460 0.027 0.000 0.988 388 Y HN -0.100 nan 8.280 nan 0.000 0.518 389 I N 0.051 120.570 120.570 -0.086 0.000 2.127 389 I HA -0.374 3.798 4.170 0.002 0.000 0.241 389 I C 2.694 178.621 176.117 -0.316 0.000 1.075 389 I CA 1.388 62.539 61.300 -0.247 0.000 1.334 389 I CB -0.942 36.985 38.000 -0.122 0.000 1.040 389 I HN 0.294 nan 8.210 nan 0.000 0.405 390 A N 0.405 123.117 122.820 -0.181 0.000 1.892 390 A HA -0.255 4.066 4.320 0.002 0.000 0.218 390 A C 2.255 179.724 177.584 -0.192 0.000 1.188 390 A CA 1.805 53.743 52.037 -0.165 0.000 0.631 390 A CB -0.554 18.400 19.000 -0.076 0.000 0.822 390 A HN 0.383 nan 8.150 nan 0.000 0.447 391 E N -0.028 120.074 120.200 -0.163 0.000 2.038 391 E HA -0.188 4.163 4.350 0.002 0.000 0.195 391 E C 2.093 178.566 176.600 -0.212 0.000 1.000 391 E CA 1.291 57.607 56.400 -0.139 0.000 0.803 391 E CB -0.542 29.118 29.700 -0.066 0.000 0.750 391 E HN 0.693 nan 8.360 nan 0.000 0.448 392 L N 0.386 121.394 121.223 -0.359 0.000 2.081 392 L HA -0.226 4.115 4.340 0.002 0.000 0.212 392 L C 2.704 179.291 176.870 -0.471 0.000 1.080 392 L CA 1.287 55.893 54.840 -0.390 0.000 0.754 392 L CB -0.394 41.344 42.059 -0.535 0.000 0.893 392 L HN 0.078 nan 8.230 nan 0.000 0.433 393 R N -0.380 119.782 120.500 -0.563 0.000 2.088 393 R HA -0.202 4.139 4.340 0.002 0.000 0.232 393 R C 2.452 178.586 176.300 -0.275 0.000 1.136 393 R CA 1.674 57.426 56.100 -0.581 0.000 0.926 393 R CB -0.490 29.546 30.300 -0.440 0.000 0.837 393 R HN 0.251 nan 8.270 nan 0.000 0.429 394 R N 1.041 121.434 120.500 -0.178 0.000 2.112 394 R HA -0.210 4.131 4.340 0.002 0.000 0.242 394 R C 2.254 178.515 176.300 -0.065 0.000 1.137 394 R CA 2.029 58.077 56.100 -0.088 0.000 0.944 394 R CB -0.455 29.804 30.300 -0.067 0.000 0.857 394 R HN 0.229 nan 8.270 nan 0.000 0.435 395 I N 0.876 121.400 120.570 -0.076 0.000 2.127 395 I HA -0.305 3.866 4.170 0.002 0.000 0.241 395 I C 1.897 178.005 176.117 -0.014 0.000 1.075 395 I CA 1.252 62.537 61.300 -0.025 0.000 1.334 395 I CB -0.253 37.757 38.000 0.016 0.000 1.040 395 I HN 0.220 nan 8.210 nan 0.000 0.405 396 L N 0.321 121.506 121.223 -0.064 0.000 2.737 396 L HA -0.031 4.310 4.340 0.002 0.000 0.246 396 L C 1.685 178.591 176.870 0.059 0.000 1.153 396 L CA 0.158 54.991 54.840 -0.012 0.000 0.920 396 L CB -0.437 41.562 42.059 -0.100 0.000 1.090 396 L HN 0.179 nan 8.230 nan 0.000 0.430 397 S N -1.367 114.353 115.700 0.033 0.000 2.691 397 S HA -0.001 4.470 4.470 0.002 0.000 0.241 397 S C 1.864 176.487 174.600 0.038 0.000 1.077 397 S CA -0.244 57.993 58.200 0.061 0.000 0.900 397 S CB 0.276 63.501 63.200 0.043 0.000 0.805 397 S HN 0.266 nan 8.310 nan 0.000 0.529 398 K N 1.964 122.377 120.400 0.022 0.000 1.969 398 K HA -0.087 4.234 4.320 0.002 0.000 0.216 398 K C 1.005 177.621 176.600 0.027 0.000 1.048 398 K CA 1.482 57.781 56.287 0.020 0.000 0.948 398 K CB -0.370 32.138 32.500 0.013 0.000 0.726 398 K HN 0.159 nan 8.250 nan 0.000 0.442 399 E N 1.598 121.816 120.200 0.031 0.000 2.505 399 E HA -0.053 4.299 4.350 0.002 0.000 0.197 399 E C 0.872 177.495 176.600 0.039 0.000 1.111 399 E CA 0.340 56.761 56.400 0.034 0.000 0.887 399 E CB -0.206 29.517 29.700 0.037 0.000 0.913 399 E HN 0.439 nan 8.360 nan 0.000 0.517 400 S N -0.830 114.897 115.700 0.044 0.000 3.973 400 S HA -0.306 4.165 4.470 0.002 0.000 0.627 400 S C -0.137 174.504 174.600 0.068 0.000 2.126 400 S CA 0.817 59.046 58.200 0.050 0.000 4.069 400 S CB -0.871 62.353 63.200 0.042 0.000 0.220 400 S HN 0.387 nan 8.310 nan 0.000 0.739 401 V N 0.643 120.586 119.914 0.047 0.000 3.401 401 V HA -0.120 4.001 4.120 0.002 0.000 0.488 401 V C -0.224 175.932 176.094 0.103 0.000 0.682 401 V CA 0.765 63.093 62.300 0.047 0.000 2.033 401 V CB -1.591 30.267 31.823 0.058 0.000 2.477 401 V HN 0.953 nan 8.190 nan 0.000 0.503 402 N N 5.874 124.590 118.700 0.027 0.000 2.499 402 N HA 0.749 5.490 4.740 0.002 0.000 0.281 402 N C -0.338 175.259 175.510 0.144 0.000 1.098 402 N CA -0.272 52.773 53.050 -0.007 0.000 0.979 402 N CB 0.870 39.287 38.487 -0.116 0.000 1.121 402 N HN 0.803 nan 8.380 nan 0.000 0.466 403 W N 0.832 122.171 121.300 0.066 0.000 3.033 403 W HA 0.532 5.193 4.660 0.002 0.000 0.336 403 W C -1.337 175.337 176.519 0.259 0.000 1.173 403 W CA -0.955 56.483 57.345 0.154 0.000 1.185 403 W CB 0.695 30.235 29.460 0.133 0.000 1.425 403 W HN 0.511 nan 8.180 nan 0.000 0.536 404 Q N 0.908 120.987 119.800 0.464 0.000 2.377 404 Q HA 0.540 4.881 4.340 0.002 0.000 0.279 404 Q C -1.683 174.513 176.000 0.327 0.000 1.049 404 Q CA -0.687 55.243 55.803 0.212 0.000 0.825 404 Q CB 2.646 31.338 28.738 -0.076 0.000 1.401 404 Q HN 0.380 nan 8.270 nan 0.000 0.404 405 T N 0.368 115.026 114.554 0.172 0.000 2.867 405 T HA 0.812 5.163 4.350 0.002 0.000 0.282 405 T C -1.045 173.667 174.700 0.021 0.000 1.000 405 T CA 0.077 62.294 62.100 0.195 0.000 1.042 405 T CB 1.150 70.169 68.868 0.251 0.000 0.973 405 T HN 0.741 nan 8.240 nan 0.000 0.465 406 A N 3.528 126.360 122.820 0.020 0.000 2.532 406 A HA 0.845 5.166 4.320 0.002 0.000 0.290 406 A C -0.964 176.580 177.584 -0.067 0.000 1.143 406 A CA -0.747 51.276 52.037 -0.023 0.000 0.728 406 A CB 1.675 20.666 19.000 -0.015 0.000 1.317 406 A HN 0.795 nan 8.150 nan 0.000 0.414 407 E N -0.177 119.993 120.200 -0.049 0.000 2.314 407 E HA 0.453 4.804 4.350 0.002 0.000 0.272 407 E C -1.848 174.744 176.600 -0.013 0.000 0.884 407 E CA -0.771 55.596 56.400 -0.055 0.000 0.753 407 E CB 1.870 31.567 29.700 -0.006 0.000 1.213 407 E HN 0.531 nan 8.360 nan 0.000 0.432 408 L N 4.312 125.532 121.223 -0.004 0.000 2.404 408 L HA 0.390 4.731 4.340 0.002 0.000 0.277 408 L C 0.074 176.950 176.870 0.011 0.000 1.184 408 L CA 1.168 56.005 54.840 -0.005 0.000 1.013 408 L CB -0.172 41.880 42.059 -0.011 0.000 1.318 408 L HN 0.689 nan 8.230 nan 0.000 0.435 409 G N 3.664 112.472 108.800 0.014 0.000 2.728 409 G HA2 -0.243 3.718 3.960 0.002 0.000 0.686 409 G HA3 -0.243 3.718 3.960 0.002 0.000 0.686 409 G C -0.418 174.509 174.900 0.045 0.000 1.337 409 G CA -0.250 44.864 45.100 0.024 0.000 0.861 409 G HN 0.951 nan 8.290 nan 0.000 0.597 410 K N 1.938 122.369 120.400 0.052 0.000 2.320 410 K HA 0.377 4.698 4.320 0.002 0.000 0.273 410 K C 1.676 178.307 176.600 0.051 0.000 1.146 410 K CA -0.186 56.136 56.287 0.058 0.000 1.144 410 K CB 0.301 32.835 32.500 0.058 0.000 0.878 410 K HN 1.338 nan 8.250 nan 0.000 0.458 411 V N 1.754 121.706 119.914 0.064 0.000 0.689 411 V HA -0.451 3.670 4.120 0.002 0.000 0.092 411 V C 1.007 177.124 176.094 0.040 0.000 0.824 411 V CA 2.103 64.438 62.300 0.057 0.000 3.107 411 V CB -0.861 30.988 31.823 0.044 0.000 0.218 411 V HN 0.982 nan 8.190 nan 0.000 0.142 412 D N 0.683 121.099 120.400 0.027 0.000 2.924 412 D HA 0.024 4.665 4.640 0.002 0.000 0.239 412 D C 1.223 177.531 176.300 0.014 0.000 1.198 412 D CA 0.401 54.411 54.000 0.017 0.000 0.958 412 D CB 0.362 41.169 40.800 0.011 0.000 1.169 412 D HN 0.448 nan 8.370 nan 0.000 0.438 413 Q N -0.259 119.550 119.800 0.016 0.000 2.263 413 Q HA 0.201 4.542 4.340 0.002 0.000 0.218 413 Q C 1.098 177.097 176.000 -0.003 0.000 0.992 413 Q CA 0.248 56.055 55.803 0.007 0.000 0.844 413 Q CB -0.387 28.356 28.738 0.008 0.000 1.126 413 Q HN 0.270 nan 8.270 nan 0.000 0.547 414 G N -0.482 108.313 108.800 -0.007 0.000 2.502 414 G HA2 0.523 4.485 3.960 0.002 0.000 0.305 414 G HA3 0.523 4.485 3.960 0.002 0.000 0.305 414 G C -0.365 174.530 174.900 -0.008 0.000 1.190 414 G CA 0.087 45.176 45.100 -0.017 0.000 0.933 414 G HN 0.293 nan 8.290 nan 0.000 0.503 415 G N -1.846 106.946 108.800 -0.014 0.000 2.461 415 G HA2 0.704 4.665 3.960 0.002 0.000 0.329 415 G HA3 0.704 4.665 3.960 0.002 0.000 0.329 415 G C -0.220 174.677 174.900 -0.006 0.000 1.170 415 G CA -0.022 45.074 45.100 -0.006 0.000 0.935 415 G HN 1.061 nan 8.290 nan 0.000 0.492 416 G N -2.301 106.503 108.800 0.006 0.000 2.725 416 G HA2 0.758 4.719 3.960 0.002 0.000 0.288 416 G HA3 0.758 4.719 3.960 0.002 0.000 0.288 416 G C -0.596 174.317 174.900 0.022 0.000 1.399 416 G CA -0.249 44.858 45.100 0.012 0.000 0.859 416 G HN 1.678 nan 8.290 nan 0.000 0.479 417 G N -0.106 108.716 108.800 0.037 0.000 2.213 417 G HA2 0.556 4.517 3.960 0.002 0.000 0.249 417 G HA3 0.556 4.517 3.960 0.002 0.000 0.249 417 G C -0.348 174.604 174.900 0.087 0.000 2.618 417 G CA 0.299 45.441 45.100 0.070 0.000 0.788 417 G HN 1.255 nan 8.290 nan 0.000 0.498 418 T N -0.196 114.424 114.554 0.109 0.000 2.927 418 T HA 0.599 4.950 4.350 0.002 0.000 0.281 418 T C 1.680 176.410 174.700 0.049 0.000 0.998 418 T CA -0.438 61.703 62.100 0.068 0.000 1.019 418 T CB 1.477 70.374 68.868 0.047 0.000 1.061 418 T HN 1.148 nan 8.240 nan 0.000 0.518 419 I N -0.804 119.732 120.570 -0.056 0.000 3.620 419 I HA 0.356 4.527 4.170 0.002 0.000 0.305 419 I C 1.890 177.853 176.117 -0.256 0.000 1.243 419 I CA -0.268 60.901 61.300 -0.218 0.000 1.196 419 I CB -0.815 37.084 38.000 -0.169 0.000 1.004 419 I HN 0.671 nan 8.210 nan 0.000 0.487 420 A N 2.021 124.770 122.820 -0.118 0.000 1.930 420 A HA -0.182 4.139 4.320 0.002 0.000 0.217 420 A C 2.192 179.727 177.584 -0.083 0.000 1.175 420 A CA 1.620 53.610 52.037 -0.078 0.000 0.627 420 A CB -0.905 18.098 19.000 0.006 0.000 0.815 420 A HN 0.782 nan 8.150 nan 0.000 0.443 421 Y N -0.769 119.503 120.300 -0.047 0.000 2.439 421 Y HA 0.051 4.603 4.550 0.002 0.000 0.292 421 Y C 1.654 177.503 175.900 -0.086 0.000 1.130 421 Y CA 0.708 58.775 58.100 -0.055 0.000 1.254 421 Y CB -0.710 37.724 38.460 -0.043 0.000 1.000 421 Y HN 0.209 nan 8.280 nan 0.000 0.554 422 I N 0.408 120.468 120.570 -0.850 0.000 2.264 422 I HA -0.273 3.898 4.170 0.002 0.000 0.248 422 I C 2.108 178.016 176.117 -0.348 0.000 1.111 422 I CA 1.540 62.456 61.300 -0.640 0.000 1.382 422 I CB -0.267 37.355 38.000 -0.630 0.000 1.060 422 I HN 0.327 nan 8.210 nan 0.000 0.418 423 L N -0.100 120.967 121.223 -0.261 0.000 2.463 423 L HA 0.131 4.472 4.340 0.002 0.000 0.219 423 L C 2.608 179.459 176.870 -0.032 0.000 1.088 423 L CA 0.353 55.111 54.840 -0.136 0.000 0.849 423 L CB -0.279 41.676 42.059 -0.174 0.000 1.012 423 L HN 0.133 nan 8.230 nan 0.000 0.468 424 A N -0.224 122.561 122.820 -0.058 0.000 2.121 424 A HA -0.220 4.102 4.320 0.002 0.000 0.218 424 A C 2.057 179.635 177.584 -0.009 0.000 1.154 424 A CA 1.179 53.210 52.037 -0.009 0.000 0.679 424 A CB -0.409 18.595 19.000 0.007 0.000 0.795 424 A HN 0.439 nan 8.150 nan 0.000 0.458 425 E N -1.299 118.837 120.200 -0.107 0.000 2.331 425 E HA -0.214 4.137 4.350 0.002 0.000 0.199 425 E C 1.070 177.570 176.600 -0.167 0.000 1.008 425 E CA 1.115 57.414 56.400 -0.169 0.000 0.843 425 E CB -0.180 29.337 29.700 -0.305 0.000 0.761 425 E HN 0.862 nan 8.360 nan 0.000 0.507 426 Y N -1.515 118.812 120.300 0.044 0.000 2.420 426 Y HA 0.120 4.672 4.550 0.002 0.000 0.292 426 Y C 1.777 177.793 175.900 0.194 0.000 1.119 426 Y CA 0.430 58.597 58.100 0.112 0.000 1.229 426 Y CB 0.948 39.483 38.460 0.125 0.000 1.026 426 Y HN 0.207 nan 8.280 nan 0.000 0.554 427 G N -0.644 108.294 108.800 0.229 0.000 2.205 427 G HA2 -0.205 3.756 3.960 0.002 0.000 0.180 427 G HA3 -0.205 3.756 3.960 0.002 0.000 0.180 427 G C 0.247 175.044 174.900 -0.171 0.000 1.004 427 G CA -0.354 44.809 45.100 0.105 0.000 0.670 427 G HN 0.074 nan 8.290 nan 0.000 0.496 428 M N 0.466 120.029 119.600 -0.062 0.000 2.150 428 M HA 0.240 4.721 4.480 0.002 0.000 0.278 428 M C 0.582 176.746 176.300 -0.226 0.000 1.213 428 M CA 0.667 55.886 55.300 -0.136 0.000 1.147 428 M CB 0.150 32.722 32.600 -0.046 0.000 1.371 428 M HN -0.023 nan 8.290 nan 0.000 0.444 429 Q N 1.787 121.377 119.800 -0.350 0.000 2.509 429 Q HA 0.413 4.754 4.340 0.002 0.000 0.236 429 Q C -1.203 174.402 176.000 -0.659 0.000 1.073 429 Q CA -0.185 55.236 55.803 -0.636 0.000 0.867 429 Q CB 0.689 28.781 28.738 -1.077 0.000 1.181 429 Q HN 0.438 nan 8.270 nan 0.000 0.526 430 V N 2.801 122.559 119.914 -0.261 0.000 2.975 430 V HA 0.664 4.785 4.120 0.002 0.000 0.318 430 V C 0.099 176.265 176.094 0.119 0.000 1.077 430 V CA -0.899 61.370 62.300 -0.051 0.000 1.000 430 V CB 2.272 34.075 31.823 -0.034 0.000 1.066 430 V HN 0.657 nan 8.190 nan 0.000 0.452 431 I N 0.154 120.812 120.570 0.148 0.000 2.828 431 I HA 0.377 4.548 4.170 0.002 0.000 0.295 431 I C -1.555 174.561 176.117 -0.002 0.000 1.459 431 I CA -0.412 60.974 61.300 0.143 0.000 1.015 431 I CB 2.413 40.577 38.000 0.272 0.000 1.345 431 I HN 0.583 nan 8.210 nan 0.000 0.449 432 D N 5.826 126.209 120.400 -0.029 0.000 2.277 432 D HA 0.361 5.002 4.640 0.002 0.000 0.249 432 D C -0.757 175.388 176.300 -0.258 0.000 1.134 432 D CA 0.129 54.067 54.000 -0.103 0.000 0.863 432 D CB 1.358 42.128 40.800 -0.050 0.000 1.143 432 D HN 0.415 nan 8.370 nan 0.000 0.458 433 C N 1.091 120.219 119.300 -0.286 0.000 3.017 433 C HA 0.977 5.438 4.460 0.002 0.000 0.380 433 C C 0.619 175.509 174.990 -0.167 0.000 1.583 433 C CA -0.232 58.551 59.018 -0.392 0.000 1.616 433 C CB 1.457 28.951 27.740 -0.411 0.000 2.145 433 C HN 0.833 nan 8.230 nan 0.000 0.466 434 G N -0.532 108.197 108.800 -0.119 0.000 2.347 434 G HA2 0.337 4.298 3.960 0.002 0.000 0.477 434 G HA3 0.337 4.298 3.960 0.002 0.000 0.477 434 G C -1.555 173.310 174.900 -0.058 0.000 1.349 434 G CA -0.327 44.746 45.100 -0.045 0.000 1.000 434 G HN 0.828 nan 8.290 nan 0.000 0.605 435 V N 0.168 120.061 119.914 -0.036 0.000 2.863 435 V HA 0.756 4.877 4.120 0.002 0.000 0.307 435 V C 1.167 177.255 176.094 -0.010 0.000 1.061 435 V CA -0.016 62.269 62.300 -0.024 0.000 1.024 435 V CB 1.500 33.316 31.823 -0.013 0.000 1.049 435 V HN 1.974 nan 8.190 nan 0.000 0.471 436 A N 3.621 126.444 122.820 0.006 0.000 2.289 436 A HA 0.735 5.056 4.320 0.002 0.000 0.298 436 A C -0.516 177.072 177.584 0.007 0.000 1.208 436 A CA -0.359 51.681 52.037 0.004 0.000 0.845 436 A CB 0.059 19.070 19.000 0.019 0.000 1.125 436 A HN 0.750 nan 8.150 nan 0.000 0.517 437 L N 1.519 122.734 121.223 -0.013 0.000 2.331 437 L HA 0.593 4.934 4.340 0.002 0.000 0.268 437 L C -0.824 176.027 176.870 -0.031 0.000 1.015 437 L CA -1.087 53.744 54.840 -0.016 0.000 0.807 437 L CB 1.599 43.644 42.059 -0.023 0.000 1.293 437 L HN 0.551 nan 8.230 nan 0.000 0.451 438 L N 2.137 123.337 121.223 -0.038 0.000 2.346 438 L HA 0.445 4.786 4.340 0.002 0.000 0.276 438 L C -0.216 176.622 176.870 -0.053 0.000 1.006 438 L CA -0.147 54.662 54.840 -0.052 0.000 0.817 438 L CB 1.307 43.328 42.059 -0.064 0.000 1.272 438 L HN 0.831 nan 8.230 nan 0.000 0.421 442 A N 1.227 124.171 122.820 0.207 0.000 2.294 442 A HA 0.460 4.781 4.320 0.002 0.000 0.330 442 A C -1.750 175.865 177.584 0.052 0.000 1.133 442 A CA -1.503 50.620 52.037 0.143 0.000 0.836 442 A CB 0.903 19.950 19.000 0.077 0.000 1.190 442 A HN -0.068 nan 8.150 nan 0.000 0.492 443 P HA -0.078 nan 4.420 nan 0.000 0.219 443 P C -0.659 176.349 177.300 -0.486 0.000 1.146 443 P CA 1.308 64.095 63.100 -0.521 0.000 0.808 443 P CB 0.104 31.295 31.700 -0.849 0.000 0.779 444 W N 0.096 121.357 121.300 -0.066 0.000 2.587 444 W HA 0.340 5.001 4.660 0.001 0.000 0.324 444 W C -0.195 176.296 176.519 -0.047 0.000 1.008 444 W CA -0.551 56.775 57.345 -0.031 0.000 1.265 444 W CB 1.209 30.642 29.460 -0.046 0.000 1.328 444 W HN -0.250 nan 8.180 nan 0.000 0.432 445 E N 2.836 123.108 120.200 0.120 0.000 2.222 445 E HA 0.688 5.039 4.350 0.002 0.000 0.267 445 E C -0.512 176.099 176.600 0.019 0.000 0.963 445 E CA -0.998 55.425 56.400 0.039 0.000 0.837 445 E CB 2.228 31.927 29.700 -0.001 0.000 1.183 445 E HN 0.270 nan 8.360 nan 0.000 0.403 446 I N 1.193 121.734 120.570 -0.048 0.000 2.603 446 I HA 0.375 4.546 4.170 0.002 0.000 0.300 446 I C -0.403 175.708 176.117 -0.011 0.000 1.017 446 I CA -0.584 60.662 61.300 -0.089 0.000 1.098 446 I CB 1.893 39.728 38.000 -0.275 0.000 1.279 446 I HN 0.535 nan 8.210 nan 0.000 0.437 447 S N 2.190 117.919 115.700 0.048 0.000 2.579 447 S HA 0.463 4.934 4.470 0.002 0.000 0.272 447 S C -0.836 173.853 174.600 0.149 0.000 1.141 447 S CA -0.791 57.460 58.200 0.085 0.000 0.843 447 S CB 1.854 65.102 63.200 0.081 0.000 1.122 447 S HN 0.525 nan 8.310 nan 0.000 0.468 448 S N 0.511 116.308 115.700 0.162 0.000 2.452 448 S HA 0.304 4.775 4.470 0.002 0.000 0.284 448 S C 0.978 175.709 174.600 0.218 0.000 1.171 448 S CA -0.715 57.633 58.200 0.247 0.000 1.064 448 S CB 0.272 63.629 63.200 0.262 0.000 0.967 448 S HN 0.708 nan 8.310 nan 0.000 0.484 449 K N 3.636 124.226 120.400 0.316 0.000 2.074 449 K HA -0.183 4.138 4.320 0.002 0.000 0.209 449 K C 2.274 178.853 176.600 -0.034 0.000 1.048 449 K CA 1.592 58.041 56.287 0.270 0.000 0.926 449 K CB -0.428 32.374 32.500 0.503 0.000 0.713 449 K HN 0.726 nan 8.250 nan 0.000 0.444 450 A N 2.264 124.989 122.820 -0.159 0.000 1.883 450 A HA -0.244 4.077 4.320 0.002 0.000 0.217 450 A C 1.771 179.196 177.584 -0.266 0.000 1.186 450 A CA 2.076 53.737 52.037 -0.625 0.000 0.624 450 A CB -0.491 17.937 19.000 -0.954 0.000 0.822 450 A HN 0.225 nan 8.150 nan 0.000 0.444 451 D N 0.059 120.404 120.400 -0.092 0.000 2.097 451 D HA -0.125 4.516 4.640 0.002 0.000 0.195 451 D C 1.962 178.220 176.300 -0.070 0.000 0.989 451 D CA 1.380 55.349 54.000 -0.051 0.000 0.827 451 D CB -0.435 40.373 40.800 0.013 0.000 0.966 451 D HN 0.552 nan 8.370 nan 0.000 0.456 452 I N 0.437 120.989 120.570 -0.030 0.000 2.087 452 I HA -0.358 3.813 4.170 0.002 0.000 0.240 452 I C 2.466 178.556 176.117 -0.045 0.000 1.054 452 I CA 1.348 62.646 61.300 -0.004 0.000 1.311 452 I CB -0.556 37.495 38.000 0.084 0.000 1.024 452 I HN -0.003 nan 8.210 nan 0.000 0.402 453 Y N 1.916 122.057 120.300 -0.265 0.000 2.030 453 Y HA -0.363 4.188 4.550 0.002 0.000 0.274 453 Y C 2.589 178.346 175.900 -0.238 0.000 1.153 453 Y CA 2.266 60.161 58.100 -0.342 0.000 1.115 453 Y CB -0.681 37.236 38.460 -0.906 0.000 0.969 453 Y HN 0.112 nan 8.280 nan 0.000 0.488 454 E N -0.471 119.568 120.200 -0.269 0.000 2.086 454 E HA -0.228 4.123 4.350 0.002 0.000 0.205 454 E C 2.244 178.681 176.600 -0.272 0.000 1.027 454 E CA 2.575 58.826 56.400 -0.248 0.000 0.830 454 E CB -0.686 28.959 29.700 -0.092 0.000 0.751 454 E HN 0.563 nan 8.360 nan 0.000 0.456 455 T N 0.271 114.663 114.554 -0.270 0.000 2.635 455 T HA -0.241 4.111 4.350 0.002 0.000 0.267 455 T C 1.777 176.090 174.700 -0.645 0.000 1.040 455 T CA 1.777 63.613 62.100 -0.441 0.000 1.156 455 T CB -0.310 68.294 68.868 -0.441 0.000 0.863 455 T HN 0.206 nan 8.240 nan 0.000 0.430 456 K N 0.869 120.999 120.400 -0.450 0.000 2.020 456 K HA -0.197 4.124 4.320 0.002 0.000 0.212 456 K C 2.123 178.588 176.600 -0.225 0.000 1.050 456 K CA 1.757 57.860 56.287 -0.307 0.000 0.929 456 K CB -0.207 32.217 32.500 -0.128 0.000 0.714 456 K HN 0.220 nan 8.250 nan 0.000 0.443 457 N N 0.245 118.769 118.700 -0.294 0.000 2.149 457 N HA -0.146 4.595 4.740 0.002 0.000 0.188 457 N C 1.862 177.319 175.510 -0.088 0.000 1.019 457 N CA 1.441 54.364 53.050 -0.212 0.000 0.857 457 N CB -0.760 37.527 38.487 -0.333 0.000 0.997 457 N HN 0.442 nan 8.380 nan 0.000 0.426 458 G N 0.087 108.815 108.800 -0.120 0.000 2.418 458 G HA2 -0.220 3.742 3.960 0.002 0.000 0.217 458 G HA3 -0.220 3.742 3.960 0.002 0.000 0.217 458 G C 1.447 176.434 174.900 0.144 0.000 1.158 458 G CA 0.425 45.525 45.100 0.001 0.000 0.771 458 G HN 0.387 nan 8.290 nan 0.000 0.545 459 Y N 1.737 122.031 120.300 -0.010 0.000 2.109 459 Y HA -0.213 4.338 4.550 0.002 0.000 0.285 459 Y C 3.478 179.443 175.900 0.109 0.000 1.131 459 Y CA 1.074 59.189 58.100 0.024 0.000 1.121 459 Y CB -0.268 38.190 38.460 -0.003 0.000 0.987 459 Y HN 0.354 nan 8.280 nan 0.000 0.495 460 S N 0.884 116.721 115.700 0.229 0.000 2.387 460 S HA -0.249 4.222 4.470 0.002 0.000 0.230 460 S C 1.765 176.451 174.600 0.142 0.000 1.035 460 S CA 0.940 59.226 58.200 0.143 0.000 1.014 460 S CB -0.830 62.411 63.200 0.068 0.000 0.836 460 S HN 0.359 nan 8.310 nan 0.000 0.466 461 A N -0.285 122.619 122.820 0.141 0.000 2.281 461 A HA 0.440 4.761 4.320 0.002 0.000 0.231 461 A C 0.832 178.552 177.584 0.227 0.000 1.317 461 A CA -0.044 52.072 52.037 0.131 0.000 0.959 461 A CB -1.020 18.035 19.000 0.092 0.000 0.900 461 A HN 0.584 nan 8.150 nan 0.000 0.497 462 F N -0.277 119.704 119.950 0.052 0.000 2.775 462 F HA 0.244 4.772 4.527 0.002 0.000 0.313 462 F C 1.161 176.982 175.800 0.036 0.000 1.121 462 F CA -0.580 57.449 58.000 0.049 0.000 1.206 462 F CB 0.139 39.183 39.000 0.073 0.000 1.052 462 F HN 0.254 nan 8.300 nan 0.000 0.524 463 L N -1.397 119.834 121.223 0.013 0.000 2.131 463 L HA 0.217 4.558 4.340 0.002 0.000 0.206 463 L C 0.717 177.517 176.870 -0.117 0.000 1.087 463 L CA 1.045 55.850 54.840 -0.058 0.000 0.767 463 L CB -0.271 41.788 42.059 0.001 0.000 0.917 463 L HN 0.223 nan 8.230 nan 0.000 0.441 464 N N -1.492 117.157 118.700 -0.085 0.000 3.479 464 N HA 0.257 4.998 4.740 0.002 0.000 0.336 464 N C -1.084 174.386 175.510 -0.066 0.000 1.623 464 N CA -0.581 52.417 53.050 -0.087 0.000 0.759 464 N CB 1.120 39.576 38.487 -0.051 0.000 2.016 464 N HN 0.219 nan 8.380 nan 0.000 0.637 465 N N 0.000 118.671 118.700 -0.048 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 465 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667