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_J 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 -0.029 0.000 1.165 5 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 5 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 6 L N 2.523 123.721 121.223 -0.041 0.000 2.279 6 L HA 0.637 4.978 4.340 0.002 0.000 0.262 6 L C -0.449 176.371 176.870 -0.083 0.000 1.019 6 L CA -0.584 54.228 54.840 -0.045 0.000 0.823 6 L CB 1.362 43.400 42.059 -0.034 0.000 1.358 6 L HN 0.561 nan 8.230 nan 0.000 0.432 7 K N 0.804 121.146 120.400 -0.096 0.000 2.185 7 K HA 0.555 4.876 4.320 0.002 0.000 0.269 7 K C -1.024 175.448 176.600 -0.215 0.000 0.987 7 K CA -0.121 56.044 56.287 -0.203 0.000 0.865 7 K CB 1.128 33.489 32.500 -0.231 0.000 1.090 7 K HN 0.549 nan 8.250 nan 0.000 0.450 8 E N 3.048 123.051 120.200 -0.328 0.000 2.288 8 E HA 0.244 4.595 4.350 0.002 0.000 0.268 8 E C -0.578 175.742 176.600 -0.466 0.000 0.885 8 E CA -0.591 55.668 56.400 -0.235 0.000 0.767 8 E CB 1.021 30.630 29.700 -0.152 0.000 1.220 8 E HN 0.685 nan 8.360 nan 0.000 0.427 9 Y N 1.530 121.704 120.300 -0.211 0.000 2.481 9 Y HA 0.192 4.743 4.550 0.002 0.000 0.258 9 Y C 0.351 176.123 175.900 -0.215 0.000 1.103 9 Y CA -0.076 57.872 58.100 -0.253 0.000 1.287 9 Y CB 0.531 38.846 38.460 -0.241 0.000 1.108 9 Y HN 0.425 nan 8.280 nan 0.000 0.529 10 K N 0.658 121.017 120.400 -0.068 0.000 0.899 10 K HA -0.234 4.086 4.320 0.002 0.000 0.738 10 K C -0.955 175.622 176.600 -0.037 0.000 2.413 10 K CA 0.568 56.815 56.287 -0.068 0.000 1.634 10 K CB -0.388 32.047 32.500 -0.107 0.000 2.677 10 K HN 0.211 nan 8.250 nan 0.000 0.297 11 N N 0.313 119.006 118.700 -0.012 0.000 2.400 11 N HA 0.257 4.998 4.740 0.002 0.000 0.288 11 N C 0.785 176.268 175.510 -0.045 0.000 1.024 11 N CA 0.586 53.664 53.050 0.046 0.000 0.894 11 N CB 1.721 40.306 38.487 0.162 0.000 1.173 11 N HN 0.620 nan 8.380 nan 0.000 0.487 12 A N 3.473 126.194 122.820 -0.166 0.000 1.940 12 A HA -0.184 4.137 4.320 0.002 0.000 0.221 12 A C 0.559 177.694 177.584 -0.749 0.000 1.190 12 A CA 1.300 53.014 52.037 -0.539 0.000 0.647 12 A CB -0.613 18.040 19.000 -0.577 0.000 0.821 12 A HN 0.749 nan 8.150 nan 0.000 0.457 13 W N -1.048 120.160 121.300 -0.153 0.000 1.645 13 W HA 0.336 4.997 4.660 0.001 0.000 0.351 13 W C 1.307 177.805 176.519 -0.035 0.000 1.568 13 W CA 0.295 57.665 57.345 0.041 0.000 1.739 13 W CB 0.015 29.573 29.460 0.163 0.000 1.441 13 W HN 0.491 nan 8.180 nan 0.000 0.759 14 D N -1.291 119.305 120.400 0.326 0.000 4.286 14 D HA -0.388 4.253 4.640 0.002 0.000 0.203 14 D C 1.637 178.008 176.300 0.119 0.000 1.071 14 D CA 2.130 56.231 54.000 0.168 0.000 2.291 14 D CB -1.527 39.331 40.800 0.097 0.000 1.164 14 D HN 0.423 nan 8.370 nan 0.000 0.407 15 K N 1.378 121.789 120.400 0.018 0.000 2.089 15 K HA -0.205 4.116 4.320 0.002 0.000 0.210 15 K C 1.947 178.605 176.600 0.096 0.000 1.048 15 K CA 1.639 57.916 56.287 -0.015 0.000 0.926 15 K CB -0.429 31.986 32.500 -0.142 0.000 0.714 15 K HN 0.329 nan 8.250 nan 0.000 0.448 16 Y N 1.031 121.414 120.300 0.139 0.000 2.387 16 Y HA -0.185 4.366 4.550 0.001 0.000 0.234 16 Y C 1.978 177.971 175.900 0.154 0.000 1.007 16 Y CA 1.262 59.468 58.100 0.176 0.000 1.012 16 Y CB -1.221 37.392 38.460 0.255 0.000 1.017 16 Y HN 0.328 nan 8.280 nan 0.000 0.486 17 D N -1.688 118.950 120.400 0.397 0.000 3.910 17 D HA -0.412 4.229 4.640 0.002 0.000 0.153 17 D C 0.963 177.354 176.300 0.153 0.000 0.802 17 D CA 2.616 56.748 54.000 0.220 0.000 1.009 17 D CB -0.956 39.944 40.800 0.167 0.000 0.453 17 D HN 0.507 nan 8.370 nan 0.000 0.422 18 D N -1.290 119.181 120.400 0.118 0.000 2.921 18 D HA -0.325 4.316 4.640 0.002 0.000 0.202 18 D C 0.850 177.180 176.300 0.050 0.000 1.082 18 D CA 2.311 56.363 54.000 0.088 0.000 1.014 18 D CB -0.335 40.533 40.800 0.114 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.743 117.678 120.400 0.036 0.000 3.564 19 K HA -0.326 3.995 4.320 0.002 0.000 0.278 19 K C 1.405 177.986 176.600 -0.031 0.000 1.048 19 K CA 2.340 58.625 56.287 -0.003 0.000 1.109 19 K CB -1.591 30.909 32.500 0.000 0.000 1.405 19 K HN 0.578 nan 8.250 nan 0.000 0.452 20 Q N -0.058 119.736 119.800 -0.010 0.000 2.103 20 Q HA 0.241 4.582 4.340 0.002 0.000 0.193 20 Q C 1.910 177.874 176.000 -0.061 0.000 0.986 20 Q CA 0.813 56.602 55.803 -0.023 0.000 0.834 20 Q CB -0.118 28.631 28.738 0.018 0.000 0.915 20 Q HN 0.196 nan 8.270 nan 0.000 0.483 21 L N 1.382 122.605 121.223 -0.001 0.000 2.058 21 L HA -0.363 3.978 4.340 0.002 0.000 0.226 21 L C 2.488 179.188 176.870 -0.283 0.000 1.089 21 L CA 1.755 56.578 54.840 -0.028 0.000 0.799 21 L CB -0.602 41.552 42.059 0.159 0.000 0.900 21 L HN 0.240 nan 8.230 nan 0.000 0.442 22 K N -0.396 119.834 120.400 -0.283 0.000 1.977 22 K HA -0.280 4.041 4.320 0.002 0.000 0.218 22 K C 2.068 178.173 176.600 -0.825 0.000 1.051 22 K CA 2.056 57.939 56.287 -0.673 0.000 0.953 22 K CB -0.290 32.047 32.500 -0.271 0.000 0.727 22 K HN 0.158 nan 8.250 nan 0.000 0.445 23 E N 0.736 120.687 120.200 -0.415 0.000 2.147 23 E HA -0.175 4.176 4.350 0.002 0.000 0.199 23 E C 1.507 177.920 176.600 -0.311 0.000 1.005 23 E CA 1.098 57.307 56.400 -0.318 0.000 0.810 23 E CB 0.004 29.596 29.700 -0.180 0.000 0.736 23 E HN 0.058 nan 8.360 nan 0.000 0.460 24 V N 0.804 120.550 119.914 -0.280 0.000 3.440 24 V HA -0.122 3.999 4.120 0.002 0.000 0.274 24 V C 1.083 177.087 176.094 -0.150 0.000 1.207 24 V CA 1.645 63.852 62.300 -0.155 0.000 1.183 24 V CB -1.095 30.695 31.823 -0.055 0.000 0.837 24 V HN 0.491 nan 8.190 nan 0.000 0.532 25 F N -2.172 117.553 119.950 -0.374 0.000 2.532 25 F HA 0.500 5.028 4.527 0.002 0.000 0.372 25 F C 1.826 177.521 175.800 -0.176 0.000 0.806 25 F CA 0.229 58.026 58.000 -0.338 0.000 0.992 25 F CB -0.423 38.094 39.000 -0.804 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.812 124.052 122.820 -0.967 0.000 1.927 26 A HA -0.100 4.221 4.320 0.002 0.000 0.220 26 A C 1.999 179.488 177.584 -0.159 0.000 1.185 26 A CA 2.710 54.461 52.037 -0.477 0.000 0.639 26 A CB -0.992 17.701 19.000 -0.512 0.000 0.820 26 A HN 0.570 nan 8.150 nan 0.000 0.451 27 L N -2.565 118.546 121.223 -0.187 0.000 2.672 27 L HA 0.216 4.557 4.340 0.002 0.000 0.236 27 L C 2.409 179.262 176.870 -0.028 0.000 1.092 27 L CA 0.270 55.031 54.840 -0.132 0.000 0.887 27 L CB -0.191 41.733 42.059 -0.225 0.000 1.168 27 L HN 0.436 nan 8.230 nan 0.000 0.502 28 G N 0.536 109.332 108.800 -0.007 0.000 2.844 28 G HA2 -0.254 3.707 3.960 0.002 0.000 0.211 28 G HA3 -0.254 3.707 3.960 0.002 0.000 0.211 28 G C 0.982 176.040 174.900 0.263 0.000 1.368 28 G CA 1.076 46.246 45.100 0.117 0.000 0.815 28 G HN 0.175 nan 8.290 nan 0.000 0.649 29 D N 0.033 120.616 120.400 0.305 0.000 2.117 29 D HA -0.058 4.583 4.640 0.002 0.000 0.198 29 D C 1.696 178.192 176.300 0.327 0.000 0.982 29 D CA 0.280 54.487 54.000 0.344 0.000 0.828 29 D CB -0.149 40.853 40.800 0.336 0.000 0.967 29 D HN 0.005 nan 8.370 nan 0.000 0.464 30 R N 0.364 121.040 120.500 0.292 0.000 3.152 30 R HA -0.018 4.323 4.340 0.002 0.000 0.209 30 R C -0.327 176.184 176.300 0.352 0.000 1.649 30 R CA 0.181 56.438 56.100 0.260 0.000 1.185 30 R CB -1.104 29.271 30.300 0.124 0.000 1.258 30 R HN 0.146 nan 8.270 nan 0.000 0.656 31 F N 1.395 121.508 119.950 0.271 0.000 1.717 31 F HA -0.002 4.526 4.527 0.002 0.000 0.259 31 F C 0.597 176.534 175.800 0.228 0.000 1.252 31 F CA 0.113 58.291 58.000 0.296 0.000 1.273 31 F CB -0.204 38.894 39.000 0.164 0.000 2.021 31 F HN 0.129 nan 8.300 nan 0.000 0.124 32 K N 1.502 122.059 120.400 0.261 0.000 1.965 32 K HA -0.100 4.221 4.320 0.002 0.000 0.214 32 K C 1.766 178.220 176.600 -0.243 0.000 1.046 32 K CA 2.159 58.500 56.287 0.090 0.000 0.944 32 K CB -1.063 31.678 32.500 0.402 0.000 0.726 32 K HN 0.520 nan 8.250 nan 0.000 0.441 33 N N -0.265 118.252 118.700 -0.306 0.000 2.013 33 N HA -0.221 4.520 4.740 0.002 0.000 0.195 33 N C 1.864 177.248 175.510 -0.210 0.000 1.051 33 N CA 1.423 54.137 53.050 -0.559 0.000 0.851 33 N CB -0.253 38.145 38.487 -0.149 0.000 1.044 33 N HN 0.122 nan 8.380 nan 0.000 0.422 34 F N 1.654 121.547 119.950 -0.096 0.000 2.167 34 F HA -0.216 4.312 4.527 0.001 0.000 0.301 34 F C 2.006 177.766 175.800 -0.067 0.000 1.066 34 F CA 1.389 59.378 58.000 -0.018 0.000 1.285 34 F CB -0.255 38.795 39.000 0.083 0.000 1.032 34 F HN 0.201 nan 8.300 nan 0.000 0.495 35 I N -1.697 118.691 120.570 -0.304 0.000 3.265 35 I HA -0.108 4.063 4.170 0.002 0.000 0.282 35 I C 2.412 178.346 176.117 -0.305 0.000 1.207 35 I CA 0.746 61.812 61.300 -0.391 0.000 1.449 35 I CB -0.225 37.576 38.000 -0.331 0.000 1.121 35 I HN 0.173 nan 8.210 nan 0.000 0.442 36 S N 2.274 117.777 115.700 -0.328 0.000 2.351 36 S HA -0.207 4.264 4.470 0.002 0.000 0.220 36 S C 1.454 175.925 174.600 -0.215 0.000 1.035 36 S CA 2.002 60.025 58.200 -0.294 0.000 1.031 36 S CB -0.498 62.398 63.200 -0.506 0.000 0.928 36 S HN 0.664 nan 8.310 nan 0.000 0.433 37 N N 0.532 119.100 118.700 -0.220 0.000 2.542 37 N HA 0.060 4.801 4.740 0.002 0.000 0.234 37 N C 0.621 176.048 175.510 -0.138 0.000 1.257 37 N CA 0.373 53.332 53.050 -0.152 0.000 0.883 37 N CB -0.799 37.605 38.487 -0.138 0.000 1.197 37 N HN 0.451 nan 8.380 nan 0.000 0.488 38 C N -0.736 118.473 119.300 -0.152 0.000 3.060 38 C HA 0.252 4.713 4.460 0.002 0.000 0.548 38 C C 1.591 176.544 174.990 -0.062 0.000 1.317 38 C CA -0.279 58.662 59.018 -0.128 0.000 2.592 38 C CB 0.333 27.944 27.740 -0.214 0.000 3.519 38 C HN 0.369 nan 8.230 nan 0.000 0.524 39 K N 1.748 122.104 120.400 -0.073 0.000 2.410 39 K HA 0.156 4.477 4.320 0.002 0.000 0.200 39 K C -0.533 176.064 176.600 -0.005 0.000 1.023 39 K CA 0.569 56.840 56.287 -0.027 0.000 1.149 39 K CB 0.183 32.653 32.500 -0.050 0.000 0.859 39 K HN 0.590 nan 8.250 nan 0.000 0.514 40 T N -0.545 113.996 114.554 -0.021 0.000 3.566 40 T HA 0.236 4.587 4.350 0.002 0.000 0.330 40 T C -0.142 174.537 174.700 -0.034 0.000 0.877 40 T CA -0.761 61.328 62.100 -0.019 0.000 1.030 40 T CB 1.102 69.940 68.868 -0.050 0.000 1.033 40 T HN 0.029 nan 8.240 nan 0.000 0.463 41 E N 1.014 121.182 120.200 -0.053 0.000 2.606 41 E HA 0.137 4.488 4.350 0.002 0.000 0.224 41 E C 0.607 177.194 176.600 -0.022 0.000 0.930 41 E CA -0.414 55.960 56.400 -0.043 0.000 1.125 41 E CB 1.126 30.707 29.700 -0.197 0.000 1.123 41 E HN 0.261 nan 8.360 nan 0.000 0.522 42 R N 1.852 122.324 120.500 -0.047 0.000 2.407 42 R HA 0.075 4.416 4.340 0.002 0.000 0.298 42 R C -0.807 175.491 176.300 -0.004 0.000 1.166 42 R CA -0.074 56.017 56.100 -0.014 0.000 1.006 42 R CB 0.158 30.456 30.300 -0.003 0.000 1.145 42 R HN -0.051 nan 8.270 nan 0.000 0.538 43 E N 0.939 121.136 120.200 -0.005 0.000 2.236 43 E HA -0.287 4.064 4.350 0.002 0.000 0.228 43 E C 0.776 177.364 176.600 -0.022 0.000 1.493 43 E CA 1.339 57.731 56.400 -0.013 0.000 0.703 43 E CB -1.923 27.769 29.700 -0.013 0.000 1.149 43 E HN 0.688 nan 8.360 nan 0.000 0.362 44 C N -3.389 115.900 119.300 -0.018 0.000 2.693 44 C HA 0.364 4.825 4.460 0.002 0.000 0.286 44 C C 1.989 176.953 174.990 -0.044 0.000 1.277 44 C CA -0.347 58.659 59.018 -0.020 0.000 1.705 44 C CB -0.946 26.797 27.740 0.005 0.000 1.879 44 C HN 0.331 nan 8.230 nan 0.000 0.607 45 V N 2.052 121.931 119.914 -0.057 0.000 2.469 45 V HA -0.225 3.896 4.120 0.002 0.000 0.251 45 V C 2.763 178.780 176.094 -0.129 0.000 1.064 45 V CA 2.753 64.997 62.300 -0.094 0.000 1.066 45 V CB -1.379 30.388 31.823 -0.094 0.000 0.667 45 V HN 0.678 nan 8.190 nan 0.000 0.461 46 T N -0.082 114.411 114.554 -0.103 0.000 2.607 46 T HA -0.253 4.098 4.350 0.002 0.000 0.267 46 T C 1.767 176.388 174.700 -0.131 0.000 1.049 46 T CA 2.076 64.104 62.100 -0.119 0.000 1.162 46 T CB -0.282 68.540 68.868 -0.076 0.000 0.863 46 T HN 0.649 nan 8.240 nan 0.000 0.424 47 E N 0.636 120.784 120.200 -0.088 0.000 2.026 47 E HA -0.141 4.210 4.350 0.002 0.000 0.206 47 E C 2.272 178.823 176.600 -0.081 0.000 1.028 47 E CA 0.997 57.354 56.400 -0.072 0.000 0.845 47 E CB -0.411 29.266 29.700 -0.038 0.000 0.772 47 E HN 0.166 nan 8.360 nan 0.000 0.462 48 L N 1.112 122.291 121.223 -0.074 0.000 2.081 48 L HA -0.215 4.126 4.340 0.002 0.000 0.212 48 L C 2.257 179.064 176.870 -0.104 0.000 1.080 48 L CA 1.599 56.397 54.840 -0.069 0.000 0.754 48 L CB -0.548 41.473 42.059 -0.064 0.000 0.893 48 L HN 0.279 nan 8.230 nan 0.000 0.433 49 I N -0.572 119.880 120.570 -0.196 0.000 2.286 49 I HA -0.301 3.870 4.170 0.002 0.000 0.245 49 I C 2.511 178.518 176.117 -0.183 0.000 1.104 49 I CA 0.884 61.983 61.300 -0.336 0.000 1.397 49 I CB -0.125 37.519 38.000 -0.593 0.000 1.072 49 I HN 0.238 nan 8.210 nan 0.000 0.417 50 K N 0.409 120.685 120.400 -0.207 0.000 2.147 50 K HA -0.154 4.167 4.320 0.002 0.000 0.205 50 K C 1.957 178.484 176.600 -0.122 0.000 1.049 50 K CA 1.564 57.685 56.287 -0.278 0.000 0.936 50 K CB 0.029 32.310 32.500 -0.365 0.000 0.722 50 K HN 0.181 nan 8.250 nan 0.000 0.446 51 T N 1.038 115.560 114.554 -0.054 0.000 2.746 51 T HA -0.045 4.306 4.350 0.002 0.000 0.267 51 T C 0.970 175.707 174.700 0.062 0.000 1.039 51 T CA 0.999 63.107 62.100 0.014 0.000 1.142 51 T CB -0.180 68.696 68.868 0.013 0.000 0.866 51 T HN 0.421 nan 8.240 nan 0.000 0.444 52 A N 0.739 123.607 122.820 0.080 0.000 2.256 52 A HA 0.363 4.684 4.320 0.002 0.000 0.276 52 A C 0.934 178.630 177.584 0.186 0.000 1.259 52 A CA -0.318 51.821 52.037 0.170 0.000 0.813 52 A CB 0.006 19.177 19.000 0.284 0.000 1.200 52 A HN 0.377 nan 8.150 nan 0.000 0.506 53 E N -2.127 118.197 120.200 0.206 0.000 3.065 53 E HA -0.224 4.127 4.350 0.002 0.000 0.277 53 E C 0.744 177.519 176.600 0.291 0.000 1.008 53 E CA 1.321 57.828 56.400 0.179 0.000 0.864 53 E CB -1.317 28.366 29.700 -0.029 0.000 1.439 53 E HN 0.671 nan 8.360 nan 0.000 0.445 54 K N 1.241 121.769 120.400 0.214 0.000 2.439 54 K HA 0.002 4.323 4.320 0.002 0.000 0.197 54 K C 0.760 177.474 176.600 0.190 0.000 1.041 54 K CA 1.116 57.522 56.287 0.198 0.000 0.970 54 K CB -0.077 32.507 32.500 0.140 0.000 0.773 54 K HN 0.164 nan 8.250 nan 0.000 0.479 55 S N -0.203 115.617 115.700 0.200 0.000 3.811 55 S HA 0.506 4.977 4.470 0.002 0.000 0.205 55 S C 0.570 175.263 174.600 0.155 0.000 1.445 55 S CA -0.202 58.089 58.200 0.152 0.000 1.097 55 S CB -0.606 62.672 63.200 0.129 0.000 1.350 55 S HN 0.509 nan 8.310 nan 0.000 0.471 56 G N 0.449 109.341 108.800 0.154 0.000 2.352 56 G HA2 0.176 4.137 3.960 0.002 0.000 0.324 56 G HA3 0.176 4.137 3.960 0.002 0.000 0.324 56 G C -0.914 174.107 174.900 0.202 0.000 1.249 56 G CA -0.589 44.535 45.100 0.039 0.000 1.053 56 G HN 0.803 nan 8.290 nan 0.000 0.492 57 Y N -1.781 118.577 120.300 0.097 0.000 2.526 57 Y HA 0.040 4.591 4.550 0.002 0.000 0.022 57 Y C 1.137 177.032 175.900 -0.008 0.000 1.721 57 Y CA 1.824 60.000 58.100 0.127 0.000 1.405 57 Y CB -0.702 37.970 38.460 0.353 0.000 2.052 57 Y HN 1.508 nan 8.280 nan 0.000 0.257 58 R N 0.856 121.242 120.500 -0.190 0.000 4.750 58 R HA 0.066 4.407 4.340 0.002 0.000 0.036 58 R C 1.388 177.282 176.300 -0.676 0.000 0.797 58 R CA 0.956 56.751 56.100 -0.508 0.000 2.150 58 R CB -0.831 29.365 30.300 -0.172 0.000 1.192 58 R HN 0.768 nan 8.270 nan 0.000 0.453 59 N N 0.766 119.269 118.700 -0.329 0.000 2.209 59 N HA -0.412 4.329 4.740 0.002 0.000 0.153 59 N C 1.280 176.657 175.510 -0.222 0.000 0.326 59 N CA 3.220 56.123 53.050 -0.245 0.000 1.500 59 N CB -1.313 37.043 38.487 -0.218 0.000 1.300 59 N HN 0.481 nan 8.380 nan 0.000 0.409 60 I N 1.247 121.675 120.570 -0.237 0.000 4.792 60 I HA -0.447 3.724 4.170 0.002 0.000 0.050 60 I C 1.820 177.902 176.117 -0.057 0.000 0.633 60 I CA 3.530 64.771 61.300 -0.098 0.000 0.487 60 I CB -1.086 36.878 38.000 -0.060 0.000 0.488 60 I HN 0.757 nan 8.210 nan 0.000 0.159 61 E N -0.509 119.657 120.200 -0.057 0.000 2.290 61 E HA 0.099 4.450 4.350 0.002 0.000 0.199 61 E C 0.534 177.105 176.600 -0.049 0.000 0.912 61 E CA 0.709 57.087 56.400 -0.035 0.000 0.924 61 E CB -0.357 29.336 29.700 -0.012 0.000 0.901 61 E HN 0.686 nan 8.360 nan 0.000 0.487 62 D N 1.697 122.058 120.400 -0.066 0.000 2.662 62 D HA 0.071 4.712 4.640 0.002 0.000 0.228 62 D C -0.699 175.557 176.300 -0.074 0.000 1.090 62 D CA 0.304 54.266 54.000 -0.064 0.000 1.118 62 D CB -0.568 40.192 40.800 -0.067 0.000 1.129 62 D HN -0.006 nan 8.370 nan 0.000 0.472 63 I N 1.355 121.885 120.570 -0.065 0.000 2.371 63 I HA 0.173 4.344 4.170 0.002 0.000 0.282 63 I C 0.429 176.512 176.117 -0.056 0.000 1.031 63 I CA -0.034 61.223 61.300 -0.070 0.000 1.180 63 I CB 1.094 39.050 38.000 -0.073 0.000 1.336 63 I HN 0.221 nan 8.210 nan 0.000 0.467 64 L N 5.368 126.558 121.223 -0.055 0.000 3.298 64 L HA 0.466 4.807 4.340 0.002 0.000 0.296 64 L C 1.461 178.304 176.870 -0.045 0.000 1.237 64 L CA 0.243 55.057 54.840 -0.044 0.000 1.038 64 L CB 0.243 42.279 42.059 -0.038 0.000 1.423 64 L HN 0.748 nan 8.230 nan 0.000 0.605 65 A N 0.406 123.194 122.820 -0.054 0.000 1.691 65 A HA -0.311 4.010 4.320 0.002 0.000 0.227 65 A C 1.630 179.184 177.584 -0.050 0.000 0.423 65 A CA 2.137 54.142 52.037 -0.053 0.000 1.102 65 A CB -1.026 17.947 19.000 -0.045 0.000 1.455 65 A HN 0.283 nan 8.150 nan 0.000 0.714 66 K N -0.055 120.319 120.400 -0.043 0.000 2.374 66 K HA 0.304 4.625 4.320 0.002 0.000 0.202 66 K C 1.755 178.332 176.600 -0.038 0.000 1.040 66 K CA 0.901 57.165 56.287 -0.038 0.000 1.085 66 K CB -0.191 32.290 32.500 -0.032 0.000 0.873 66 K HN 0.722 nan 8.250 nan 0.000 0.539 67 G N 1.735 110.510 108.800 -0.043 0.000 2.462 67 G HA2 -0.208 3.753 3.960 0.002 0.000 0.220 67 G HA3 -0.208 3.753 3.960 0.002 0.000 0.220 67 G C 1.038 175.912 174.900 -0.044 0.000 1.121 67 G CA 0.810 45.885 45.100 -0.041 0.000 0.758 67 G HN 0.218 nan 8.290 nan 0.000 0.559 68 E N -0.481 119.688 120.200 -0.051 0.000 2.753 68 E HA 0.060 4.411 4.350 0.002 0.000 0.218 68 E C 0.420 176.989 176.600 -0.053 0.000 0.956 68 E CA 0.693 57.061 56.400 -0.054 0.000 1.244 68 E CB 0.019 29.679 29.700 -0.067 0.000 1.114 68 E HN 0.419 nan 8.360 nan 0.000 0.530 69 T N 0.316 114.841 114.554 -0.049 0.000 3.110 69 T HA -0.242 4.109 4.350 0.002 0.000 0.445 69 T C 0.308 174.977 174.700 -0.050 0.000 0.772 69 T CA -0.069 62.004 62.100 -0.045 0.000 2.271 69 T CB -1.572 67.273 68.868 -0.037 0.000 1.657 69 T HN 0.187 nan 8.240 nan 0.000 0.594 70 L N 1.567 122.755 121.223 -0.058 0.000 2.825 70 L HA 0.361 4.702 4.340 0.002 0.000 0.278 70 L C 0.428 177.267 176.870 -0.050 0.000 1.125 70 L CA 1.565 56.368 54.840 -0.063 0.000 1.023 70 L CB -0.464 41.549 42.059 -0.076 0.000 1.377 70 L HN 0.877 nan 8.230 nan 0.000 0.471 71 K N 2.309 122.681 120.400 -0.047 0.000 2.491 71 K HA 0.247 4.568 4.320 0.002 0.000 0.275 71 K C -0.961 175.616 176.600 -0.038 0.000 0.982 71 K CA -0.585 55.678 56.287 -0.039 0.000 0.794 71 K CB 0.662 33.141 32.500 -0.035 0.000 1.488 71 K HN 0.526 nan 8.250 nan 0.000 0.360 72 E N 0.486 120.665 120.200 -0.034 0.000 2.760 72 E HA 0.060 4.411 4.350 0.002 0.000 0.268 72 E C 0.511 177.088 176.600 -0.038 0.000 0.935 72 E CA 1.038 57.417 56.400 -0.034 0.000 0.960 72 E CB -0.379 29.302 29.700 -0.030 0.000 0.931 72 E HN 0.778 nan 8.360 nan 0.000 0.483 73 G N 2.634 111.411 108.800 -0.039 0.000 2.186 73 G HA2 -0.287 3.674 3.960 0.002 0.000 0.266 73 G HA3 -0.287 3.674 3.960 0.002 0.000 0.266 73 G C -0.256 174.602 174.900 -0.069 0.000 0.982 73 G CA 0.462 45.533 45.100 -0.048 0.000 0.670 73 G HN 0.739 nan 8.290 nan 0.000 0.533 74 D N 0.646 121.006 120.400 -0.066 0.000 2.264 74 D HA 0.489 5.130 4.640 0.002 0.000 0.249 74 D C 0.616 176.847 176.300 -0.114 0.000 1.070 74 D CA 0.314 54.260 54.000 -0.091 0.000 0.912 74 D CB 0.962 41.719 40.800 -0.071 0.000 1.193 74 D HN 0.635 nan 8.370 nan 0.000 0.427 75 K N -0.521 119.748 120.400 -0.217 0.000 2.541 75 K HA 0.582 4.903 4.320 0.002 0.000 0.250 75 K C -0.876 175.572 176.600 -0.253 0.000 0.950 75 K CA -0.906 55.156 56.287 -0.376 0.000 0.805 75 K CB 1.806 33.684 32.500 -1.037 0.000 1.166 75 K HN 0.202 nan 8.250 nan 0.000 0.430 76 V N -0.558 119.449 119.914 0.155 0.000 3.130 76 V HA 0.722 4.843 4.120 0.002 0.000 0.310 76 V C -1.387 175.026 176.094 0.533 0.000 1.158 76 V CA -0.986 61.457 62.300 0.238 0.000 1.029 76 V CB 1.269 33.084 31.823 -0.013 0.000 1.057 76 V HN 0.882 nan 8.190 nan 0.000 0.436 77 Y N 0.265 120.771 120.300 0.343 0.000 2.605 77 Y HA 1.000 5.551 4.550 0.002 0.000 0.343 77 Y C -0.443 175.568 175.900 0.185 0.000 1.036 77 Y CA -1.438 56.829 58.100 0.277 0.000 1.065 77 Y CB 1.699 40.263 38.460 0.173 0.000 1.288 77 Y HN 1.219 nan 8.280 nan 0.000 0.481 78 A N 2.879 126.008 122.820 0.515 0.000 2.353 78 A HA 0.451 4.772 4.320 0.002 0.000 0.299 78 A C -1.508 176.267 177.584 0.319 0.000 1.089 78 A CA -0.839 51.400 52.037 0.338 0.000 0.736 78 A CB 0.882 20.020 19.000 0.230 0.000 1.195 78 A HN 0.778 nan 8.150 nan 0.000 0.447 79 N N 2.045 120.916 118.700 0.285 0.000 2.455 79 N HA 0.112 4.853 4.740 0.002 0.000 0.280 79 N C -0.866 174.715 175.510 0.119 0.000 1.055 79 N CA -0.062 53.093 53.050 0.174 0.000 0.961 79 N CB 1.000 39.585 38.487 0.163 0.000 1.121 79 N HN 0.782 nan 8.380 nan 0.000 0.476 80 N N 2.707 121.461 118.700 0.090 0.000 2.699 80 N HA 0.092 4.833 4.740 0.002 0.000 0.232 80 N C -0.223 175.316 175.510 0.048 0.000 1.027 80 N CA -0.379 52.715 53.050 0.073 0.000 0.920 80 N CB 0.227 38.760 38.487 0.077 0.000 1.148 80 N HN 0.457 nan 8.380 nan 0.000 0.509 81 R N 2.957 123.483 120.500 0.044 0.000 3.591 81 R HA -0.237 4.104 4.340 0.002 0.000 0.268 81 R C 0.952 177.263 176.300 0.018 0.000 1.102 81 R CA 1.212 57.329 56.100 0.028 0.000 0.732 81 R CB -1.922 28.390 30.300 0.020 0.000 1.117 81 R HN 0.959 nan 8.270 nan 0.000 0.472 82 G N -1.587 107.227 108.800 0.022 0.000 2.257 82 G HA2 -0.419 3.541 3.960 0.002 0.000 0.267 82 G HA3 -0.419 3.541 3.960 0.002 0.000 0.267 82 G C 0.889 175.787 174.900 -0.003 0.000 0.984 82 G CA 0.652 45.756 45.100 0.006 0.000 0.626 82 G HN 0.409 nan 8.290 nan 0.000 0.540 83 K N 0.772 121.174 120.400 0.003 0.000 2.314 83 K HA 0.270 4.591 4.320 0.002 0.000 0.198 83 K C 1.343 177.948 176.600 0.008 0.000 1.045 83 K CA 1.049 57.335 56.287 -0.002 0.000 0.988 83 K CB 0.451 32.948 32.500 -0.004 0.000 0.783 83 K HN 0.701 nan 8.250 nan 0.000 0.484 84 G N 0.943 109.755 108.800 0.021 0.000 2.619 84 G HA2 0.583 4.544 3.960 0.002 0.000 0.296 84 G HA3 0.583 4.544 3.960 0.002 0.000 0.296 84 G C -1.886 173.037 174.900 0.040 0.000 1.334 84 G CA -0.435 44.684 45.100 0.032 0.000 0.934 84 G HN 0.024 nan 8.290 nan 0.000 0.476 85 L N 0.654 121.903 121.223 0.043 0.000 2.482 85 L HA 0.844 5.185 4.340 0.002 0.000 0.263 85 L C -1.484 175.440 176.870 0.091 0.000 0.957 85 L CA -0.908 53.965 54.840 0.054 0.000 0.836 85 L CB 2.008 44.056 42.059 -0.019 0.000 1.324 85 L HN 0.643 nan 8.230 nan 0.000 0.406 86 I N 4.788 125.453 120.570 0.160 0.000 2.571 86 I HA 0.545 4.716 4.170 0.002 0.000 0.289 86 I C -1.495 174.774 176.117 0.252 0.000 1.115 86 I CA -0.548 60.855 61.300 0.172 0.000 1.045 86 I CB 1.684 39.823 38.000 0.231 0.000 1.238 86 I HN 0.726 nan 8.210 nan 0.000 0.424 87 M N 6.985 126.667 119.600 0.137 0.000 2.436 87 M HA 0.512 4.993 4.480 0.002 0.000 0.331 87 M C -1.393 174.999 176.300 0.153 0.000 1.135 87 M CA -0.450 54.995 55.300 0.242 0.000 0.987 87 M CB 2.058 34.694 32.600 0.060 0.000 1.687 87 M HN 0.381 nan 8.290 nan 0.000 0.445 88 F N 1.979 122.109 119.950 0.301 0.000 2.575 88 F HA 0.763 5.291 4.527 0.002 0.000 0.330 88 F C -0.619 175.320 175.800 0.232 0.000 1.056 88 F CA -0.991 57.149 58.000 0.233 0.000 0.964 88 F CB 1.838 40.935 39.000 0.162 0.000 1.258 88 F HN 0.389 nan 8.300 nan 0.000 0.484 89 L N 3.118 124.535 121.223 0.324 0.000 2.666 89 L HA 0.507 4.848 4.340 0.002 0.000 0.258 89 L C -1.403 175.530 176.870 0.105 0.000 0.991 89 L CA -0.236 54.700 54.840 0.161 0.000 0.916 89 L CB 0.390 42.525 42.059 0.127 0.000 1.199 89 L HN 0.377 nan 8.230 nan 0.000 0.439 90 I N 3.371 123.983 120.570 0.070 0.000 2.692 90 I HA 0.535 4.706 4.170 0.002 0.000 0.284 90 I C 1.302 177.409 176.117 -0.017 0.000 1.159 90 I CA 0.962 62.275 61.300 0.022 0.000 1.423 90 I CB 0.695 38.694 38.000 -0.001 0.000 1.380 90 I HN 0.704 nan 8.210 nan 0.000 0.580 91 G N 3.959 112.732 108.800 -0.045 0.000 2.788 91 G HA2 0.453 4.414 3.960 0.002 0.000 0.293 91 G HA3 0.453 4.414 3.960 0.002 0.000 0.293 91 G C 0.331 175.197 174.900 -0.058 0.000 1.305 91 G CA -0.672 44.395 45.100 -0.054 0.000 1.005 91 G HN 0.551 nan 8.290 nan 0.000 0.496 92 K N -0.075 120.293 120.400 -0.053 0.000 1.988 92 K HA -0.101 4.220 4.320 0.002 0.000 0.221 92 K C 0.912 177.481 176.600 -0.051 0.000 1.053 92 K CA 1.408 57.667 56.287 -0.046 0.000 0.959 92 K CB -0.285 32.191 32.500 -0.041 0.000 0.728 92 K HN 0.562 nan 8.250 nan 0.000 0.447 93 E N 1.893 122.053 120.200 -0.068 0.000 2.461 93 E HA -0.027 4.324 4.350 0.002 0.000 0.263 93 E C -2.228 174.320 176.600 -0.086 0.000 1.143 93 E CA -1.154 55.200 56.400 -0.077 0.000 0.994 93 E CB -0.072 29.559 29.700 -0.114 0.000 0.973 93 E HN 0.190 nan 8.360 nan 0.000 0.457 94 P HA 0.018 nan 4.420 nan 0.000 0.277 94 P C 0.695 177.925 177.300 -0.117 0.000 1.240 94 P CA -0.407 62.680 63.100 -0.021 0.000 0.798 94 P CB 0.803 32.584 31.700 0.135 0.000 0.979 95 L N 1.850 123.006 121.223 -0.113 0.000 2.013 95 L HA -0.219 4.122 4.340 0.002 0.000 0.212 95 L C 2.642 179.417 176.870 -0.158 0.000 1.073 95 L CA 2.255 56.941 54.840 -0.257 0.000 0.753 95 L CB -2.515 39.501 42.059 -0.072 0.000 0.890 95 L HN 0.531 nan 8.230 nan 0.000 0.432 96 Y N 1.026 121.288 120.300 -0.063 0.000 2.332 96 Y HA -0.294 4.257 4.550 0.002 0.000 0.283 96 Y C 2.307 178.204 175.900 -0.004 0.000 1.186 96 Y CA 1.830 59.930 58.100 -0.000 0.000 1.266 96 Y CB -1.117 37.343 38.460 -0.000 0.000 0.973 96 Y HN 0.134 nan 8.280 nan 0.000 0.548 97 T N -0.094 114.085 114.554 -0.626 0.000 2.668 97 T HA 0.303 4.654 4.350 0.002 0.000 0.262 97 T C 1.010 175.521 174.700 -0.315 0.000 1.045 97 T CA 1.476 63.200 62.100 -0.627 0.000 1.152 97 T CB -0.855 67.761 68.868 -0.420 0.000 0.864 97 T HN 0.712 nan 8.240 nan 0.000 0.419 98 G N -0.600 108.035 108.800 -0.275 0.000 2.323 98 G HA2 0.474 4.435 3.960 0.002 0.000 0.291 98 G HA3 0.474 4.435 3.960 0.002 0.000 0.291 98 G C -2.119 172.632 174.900 -0.248 0.000 1.278 98 G CA -0.999 44.049 45.100 -0.087 0.000 0.860 98 G HN 0.162 nan 8.290 nan 0.000 0.504 99 F N -0.593 119.335 119.950 -0.037 0.000 2.664 99 F HA 0.740 5.268 4.527 0.002 0.000 0.317 99 F C -0.141 175.631 175.800 -0.047 0.000 1.108 99 F CA -0.941 57.044 58.000 -0.025 0.000 0.957 99 F CB 2.543 41.554 39.000 0.018 0.000 1.365 99 F HN 0.050 nan 8.300 nan 0.000 0.475 100 K N 2.881 123.374 120.400 0.156 0.000 2.592 100 K HA 0.481 4.802 4.320 0.002 0.000 0.212 100 K C -1.049 175.635 176.600 0.140 0.000 1.013 100 K CA -0.009 56.294 56.287 0.027 0.000 1.034 100 K CB 1.069 33.468 32.500 -0.169 0.000 1.292 100 K HN 0.511 nan 8.250 nan 0.000 0.521 101 I N 2.794 123.479 120.570 0.192 0.000 2.499 101 I HA 0.386 4.557 4.170 0.002 0.000 0.296 101 I C 0.122 176.294 176.117 0.092 0.000 0.992 101 I CA -0.916 60.453 61.300 0.116 0.000 1.297 101 I CB 1.034 39.066 38.000 0.053 0.000 1.410 101 I HN 0.164 nan 8.210 nan 0.000 0.507 102 L N 4.676 125.889 121.223 -0.017 0.000 2.372 102 L HA 0.617 4.958 4.340 0.002 0.000 0.274 102 L C 0.032 176.814 176.870 -0.147 0.000 0.988 102 L CA -0.394 54.362 54.840 -0.141 0.000 0.833 102 L CB 1.848 43.786 42.059 -0.201 0.000 1.236 102 L HN 0.726 nan 8.230 nan 0.000 0.410 103 G N 2.157 110.854 108.800 -0.173 0.000 2.473 103 G HA2 0.893 4.854 3.960 0.002 0.000 0.321 103 G HA3 0.893 4.854 3.960 0.002 0.000 0.321 103 G C -1.401 173.425 174.900 -0.123 0.000 1.200 103 G CA -0.419 44.600 45.100 -0.136 0.000 0.963 103 G HN 0.773 nan 8.290 nan 0.000 0.483 104 A N 0.659 123.431 122.820 -0.081 0.000 2.590 104 A HA 0.646 4.967 4.320 0.002 0.000 0.296 104 A C -0.986 176.578 177.584 -0.033 0.000 1.050 104 A CA -0.808 51.184 52.037 -0.076 0.000 0.697 104 A CB 0.675 19.616 19.000 -0.099 0.000 1.277 104 A HN 1.732 nan 8.150 nan 0.000 0.411 105 H N -0.304 118.745 119.070 -0.035 0.000 2.467 105 H HA 0.710 5.267 4.556 0.002 0.000 0.331 105 H C 0.487 175.803 175.328 -0.020 0.000 1.120 105 H CA -0.328 55.703 56.048 -0.027 0.000 1.270 105 H CB 0.668 30.415 29.762 -0.024 0.000 1.466 105 H HN 0.683 nan 8.280 nan 0.000 0.504 106 I N -1.237 119.374 120.570 0.069 0.000 3.968 106 I HA 0.159 4.330 4.170 0.002 0.000 0.328 106 I C -0.347 175.816 176.117 0.078 0.000 1.290 106 I CA -0.514 60.789 61.300 0.004 0.000 1.163 106 I CB -0.061 37.928 38.000 -0.018 0.000 1.024 106 I HN 0.488 nan 8.210 nan 0.000 0.413 107 D N 1.639 122.167 120.400 0.213 0.000 2.329 107 D HA 0.400 5.041 4.640 0.002 0.000 0.246 107 D C -0.408 176.024 176.300 0.220 0.000 1.111 107 D CA -0.200 53.916 54.000 0.195 0.000 0.941 107 D CB 1.743 42.670 40.800 0.212 0.000 1.169 107 D HN 0.062 nan 8.370 nan 0.000 0.441 108 S N -0.094 115.703 115.700 0.162 0.000 2.541 108 S HA 0.476 4.947 4.470 0.002 0.000 0.271 108 S C -2.757 171.911 174.600 0.114 0.000 1.133 108 S CA -1.083 57.148 58.200 0.052 0.000 0.876 108 S CB 2.097 65.206 63.200 -0.152 0.000 1.105 108 S HN 0.466 nan 8.310 nan 0.000 0.470 109 P HA 0.265 nan 4.420 nan 0.000 0.265 109 P C -0.746 176.668 177.300 0.190 0.000 1.187 109 P CA 0.023 63.077 63.100 -0.075 0.000 0.766 109 P CB 0.222 31.725 31.700 -0.329 0.000 0.820 110 R N 1.411 121.952 120.500 0.069 0.000 2.789 110 R HA 0.577 4.917 4.340 0.002 0.000 0.279 110 R C -1.155 175.004 176.300 -0.236 0.000 1.010 110 R CA -0.999 55.043 56.100 -0.098 0.000 0.855 110 R CB -0.034 30.389 30.300 0.206 0.000 1.312 110 R HN 0.189 nan 8.270 nan 0.000 0.479 111 L N 0.630 121.683 121.223 -0.283 0.000 2.375 111 L HA 0.731 5.072 4.340 0.002 0.000 0.268 111 L C -0.892 175.960 176.870 -0.030 0.000 1.058 111 L CA -0.801 53.959 54.840 -0.133 0.000 0.803 111 L CB 1.418 43.414 42.059 -0.105 0.000 1.212 111 L HN 0.870 nan 8.230 nan 0.000 0.451 112 D N 0.939 121.338 120.400 -0.002 0.000 2.804 112 D HA 0.250 4.891 4.640 0.002 0.000 0.209 112 D C -0.669 175.623 176.300 -0.013 0.000 1.314 112 D CA -0.620 53.367 54.000 -0.020 0.000 0.894 112 D CB 0.518 41.282 40.800 -0.058 0.000 1.615 112 D HN 0.296 nan 8.370 nan 0.000 0.571 113 L N 1.206 122.407 121.223 -0.037 0.000 2.667 113 L HA -0.082 4.259 4.340 0.002 0.000 0.296 113 L C 1.465 178.306 176.870 -0.049 0.000 1.252 113 L CA 0.384 55.188 54.840 -0.059 0.000 0.891 113 L CB -0.061 41.930 42.059 -0.114 0.000 1.141 113 L HN 0.293 nan 8.230 nan 0.000 0.501 114 K N 1.967 122.340 120.400 -0.045 0.000 2.462 114 K HA 0.048 4.369 4.320 0.002 0.000 0.257 114 K C 1.107 177.677 176.600 -0.049 0.000 1.062 114 K CA -0.628 55.635 56.287 -0.040 0.000 0.923 114 K CB 0.236 32.724 32.500 -0.019 0.000 1.210 114 K HN 0.551 nan 8.250 nan 0.000 0.502 115 Q N 0.650 120.429 119.800 -0.035 0.000 2.230 115 Q HA -0.049 4.292 4.340 0.002 0.000 0.202 115 Q C -0.065 175.943 176.000 0.012 0.000 0.963 115 Q CA 1.096 56.897 55.803 -0.003 0.000 0.866 115 Q CB 0.102 28.835 28.738 -0.009 0.000 0.931 115 Q HN 0.419 nan 8.270 nan 0.000 0.452 116 N N 0.456 119.139 118.700 -0.029 0.000 2.723 116 N HA 0.131 4.872 4.740 0.002 0.000 0.290 116 N C -2.045 173.410 175.510 -0.091 0.000 1.882 116 N CA -0.785 52.243 53.050 -0.037 0.000 0.851 116 N CB 1.250 39.738 38.487 0.001 0.000 1.234 116 N HN 0.092 nan 8.380 nan 0.000 0.491 117 P HA -0.104 nan 4.420 nan 0.000 0.217 117 P C 0.658 177.875 177.300 -0.138 0.000 1.150 117 P CA 0.399 63.375 63.100 -0.206 0.000 0.832 117 P CB 0.754 32.229 31.700 -0.374 0.000 0.787 118 L N 1.433 122.480 121.223 -0.294 0.000 2.369 118 L HA 0.224 4.565 4.340 0.002 0.000 0.279 118 L C -0.325 176.576 176.870 0.053 0.000 1.108 118 L CA -0.566 54.181 54.840 -0.155 0.000 0.852 118 L CB -0.816 41.152 42.059 -0.152 0.000 1.169 118 L HN 0.063 nan 8.230 nan 0.000 0.452 119 Y N 2.087 122.354 120.300 -0.055 0.000 2.638 119 Y HA 0.629 5.180 4.550 0.002 0.000 0.335 119 Y C -1.314 174.585 175.900 -0.002 0.000 1.155 119 Y CA -1.240 56.848 58.100 -0.020 0.000 1.046 119 Y CB 1.081 39.525 38.460 -0.026 0.000 1.303 119 Y HN 0.601 nan 8.280 nan 0.000 0.460 120 E N 2.270 122.509 120.200 0.065 0.000 2.185 120 E HA 0.203 4.554 4.350 0.002 0.000 0.261 120 E C -1.982 174.686 176.600 0.113 0.000 0.879 120 E CA -0.612 55.771 56.400 -0.028 0.000 0.756 120 E CB 1.203 30.912 29.700 0.015 0.000 1.152 120 E HN 0.770 nan 8.360 nan 0.000 0.416 121 D N 3.714 124.159 120.400 0.075 0.000 2.481 121 D HA 0.145 4.786 4.640 0.002 0.000 0.246 121 D C -1.101 175.241 176.300 0.069 0.000 1.109 121 D CA -0.198 53.890 54.000 0.147 0.000 0.845 121 D CB 1.231 42.202 40.800 0.285 0.000 1.160 121 D HN 0.529 nan 8.370 nan 0.000 0.534 122 T N 4.708 119.296 114.554 0.058 0.000 2.781 122 T HA -0.168 4.183 4.350 0.002 0.000 0.476 122 T C 0.338 175.053 174.700 0.025 0.000 0.785 122 T CA 0.822 62.945 62.100 0.038 0.000 2.497 122 T CB -0.748 68.143 68.868 0.038 0.000 1.663 122 T HN 0.761 nan 8.240 nan 0.000 0.547 123 D N -1.315 119.098 120.400 0.022 0.000 4.508 123 D HA -0.268 4.373 4.640 0.002 0.000 0.178 123 D C 1.110 177.413 176.300 0.005 0.000 0.644 123 D CA 1.828 55.837 54.000 0.015 0.000 1.244 123 D CB -1.320 39.489 40.800 0.014 0.000 0.727 123 D HN 0.855 nan 8.370 nan 0.000 0.495 124 L N 0.052 121.274 121.223 -0.002 0.000 2.517 124 L HA 0.368 4.709 4.340 0.002 0.000 0.294 124 L C 0.466 177.301 176.870 -0.059 0.000 1.264 124 L CA 0.270 55.098 54.840 -0.019 0.000 0.839 124 L CB -0.051 41.999 42.059 -0.015 0.000 1.098 124 L HN 0.418 nan 8.230 nan 0.000 0.525 125 A N 2.769 125.537 122.820 -0.086 0.000 2.304 125 A HA 0.744 5.065 4.320 0.002 0.000 0.314 125 A C -0.235 177.190 177.584 -0.266 0.000 1.187 125 A CA -0.714 51.211 52.037 -0.187 0.000 0.810 125 A CB 1.256 20.186 19.000 -0.117 0.000 1.183 125 A HN 0.750 nan 8.150 nan 0.000 0.487 126 M N 0.852 120.114 119.600 -0.563 0.000 2.278 126 M HA 0.654 5.135 4.480 0.002 0.000 0.227 126 M C -0.796 175.223 176.300 -0.468 0.000 1.138 126 M CA -0.539 54.461 55.300 -0.501 0.000 1.014 126 M CB 0.554 32.855 32.600 -0.498 0.000 1.289 126 M HN 0.501 nan 8.290 nan 0.000 0.567 127 L N 1.026 122.129 121.223 -0.201 0.000 2.555 127 L HA 0.342 4.683 4.340 0.002 0.000 0.264 127 L C -1.008 175.903 176.870 0.068 0.000 0.972 127 L CA -0.298 54.490 54.840 -0.088 0.000 0.876 127 L CB 1.375 43.352 42.059 -0.137 0.000 1.216 127 L HN 0.499 nan 8.230 nan 0.000 0.415 128 E N 1.833 122.135 120.200 0.170 0.000 2.437 128 E HA 0.333 4.684 4.350 0.002 0.000 0.263 128 E C 0.119 176.744 176.600 0.043 0.000 1.030 128 E CA 0.304 56.778 56.400 0.122 0.000 0.934 128 E CB 0.763 30.498 29.700 0.059 0.000 0.943 128 E HN 0.666 nan 8.360 nan 0.000 0.444 129 T N -0.971 113.619 114.554 0.060 0.000 2.716 129 T HA 0.449 4.800 4.350 0.002 0.000 0.286 129 T C -0.590 174.190 174.700 0.133 0.000 1.052 129 T CA -0.809 61.330 62.100 0.066 0.000 1.024 129 T CB 2.088 70.990 68.868 0.056 0.000 1.349 129 T HN 0.527 nan 8.240 nan 0.000 0.525 130 H N 0.987 120.069 119.070 0.021 0.000 3.225 130 H HA 0.191 4.749 4.556 0.002 0.000 0.338 130 H C -1.333 173.995 175.328 0.000 0.000 1.433 130 H CA -0.812 55.251 56.048 0.024 0.000 1.648 130 H CB 0.082 29.820 29.762 -0.040 0.000 2.064 130 H HN 0.819 nan 8.280 nan 0.000 0.587 131 Y N 3.404 123.675 120.300 -0.049 0.000 2.890 131 Y HA 0.235 4.786 4.550 0.002 0.000 0.341 131 Y C -1.114 174.832 175.900 0.076 0.000 1.269 131 Y CA -0.251 57.805 58.100 -0.075 0.000 1.517 131 Y CB 0.011 38.362 38.460 -0.182 0.000 1.314 131 Y HN 0.475 nan 8.280 nan 0.000 0.622 132 Y N 2.673 122.873 120.300 -0.167 0.000 2.442 132 Y HA 0.567 5.118 4.550 0.002 0.000 0.344 132 Y C 0.581 176.387 175.900 -0.157 0.000 0.976 132 Y CA -0.714 57.268 58.100 -0.197 0.000 1.040 132 Y CB 1.946 40.328 38.460 -0.130 0.000 1.228 132 Y HN 1.145 nan 8.280 nan 0.000 0.451 133 G N 2.311 110.574 108.800 -0.895 0.000 2.234 133 G HA2 0.027 3.988 3.960 0.002 0.000 0.235 133 G HA3 0.027 3.988 3.960 0.002 0.000 0.235 133 G C 0.703 175.377 174.900 -0.377 0.000 0.997 133 G CA 0.182 44.795 45.100 -0.812 0.000 0.623 133 G HN 2.183 nan 8.290 nan 0.000 0.514 134 G N -0.338 108.372 108.800 -0.149 0.000 2.734 134 G HA2 0.099 4.060 3.960 0.002 0.000 0.277 134 G HA3 0.099 4.060 3.960 0.002 0.000 0.277 134 G C 0.625 175.496 174.900 -0.048 0.000 1.099 134 G CA 0.381 45.493 45.100 0.021 0.000 1.218 134 G HN 1.918 nan 8.290 nan 0.000 0.554 135 I N -1.897 118.589 120.570 -0.139 0.000 3.428 135 I HA 0.369 4.540 4.170 0.002 0.000 0.286 135 I C 2.054 177.971 176.117 -0.335 0.000 1.287 135 I CA 0.330 61.511 61.300 -0.198 0.000 1.396 135 I CB -0.199 37.556 38.000 -0.407 0.000 1.062 135 I HN 0.259 nan 8.210 nan 0.000 0.471 136 K N 1.479 121.573 120.400 -0.509 0.000 4.460 136 K HA -0.309 4.012 4.320 0.002 0.000 0.286 136 K C 0.540 176.755 176.600 -0.641 0.000 0.773 136 K CA 2.374 58.323 56.287 -0.563 0.000 1.065 136 K CB -1.303 31.081 32.500 -0.195 0.000 1.517 136 K HN 0.575 nan 8.250 nan 0.000 0.679 137 K N 1.149 121.355 120.400 -0.322 0.000 2.167 137 K HA 0.028 4.349 4.320 0.002 0.000 0.275 137 K C -0.246 176.282 176.600 -0.119 0.000 1.103 137 K CA 0.014 56.219 56.287 -0.137 0.000 0.963 137 K CB -0.138 32.348 32.500 -0.023 0.000 1.243 137 K HN 0.226 nan 8.250 nan 0.000 0.407 138 Y N 1.217 121.505 120.300 -0.021 0.000 2.497 138 Y HA -0.049 4.501 4.550 0.001 0.000 0.345 138 Y C 0.573 176.554 175.900 0.135 0.000 1.204 138 Y CA -0.043 58.056 58.100 -0.002 0.000 1.265 138 Y CB -0.211 38.179 38.460 -0.118 0.000 1.121 138 Y HN 0.408 nan 8.280 nan 0.000 0.493 139 Q N -0.889 119.066 119.800 0.259 0.000 3.179 139 Q HA 0.028 4.369 4.340 0.002 0.000 0.328 139 Q C -0.222 175.922 176.000 0.241 0.000 1.336 139 Q CA 0.164 56.088 55.803 0.202 0.000 0.939 139 Q CB -0.642 28.166 28.738 0.117 0.000 1.658 139 Q HN 0.539 nan 8.270 nan 0.000 0.486 140 W N -0.443 120.897 121.300 0.067 0.000 2.991 140 W HA 0.195 4.856 4.660 0.001 0.000 0.391 140 W C 0.745 177.309 176.519 0.075 0.000 1.054 140 W CA -0.340 57.046 57.345 0.068 0.000 1.856 140 W CB 0.407 29.902 29.460 0.059 0.000 1.132 140 W HN 0.179 nan 8.180 nan 0.000 0.601 141 V N -2.245 117.814 119.914 0.241 0.000 4.510 141 V HA 0.028 4.149 4.120 0.002 0.000 0.153 141 V C 1.869 178.034 176.094 0.119 0.000 1.194 141 V CA 1.302 63.704 62.300 0.169 0.000 1.217 141 V CB -1.557 30.341 31.823 0.125 0.000 1.157 141 V HN 0.050 nan 8.190 nan 0.000 0.363 142 T N 2.086 116.692 114.554 0.087 0.000 2.850 142 T HA -0.255 4.096 4.350 0.002 0.000 0.232 142 T C 0.871 175.608 174.700 0.061 0.000 1.186 142 T CA 2.567 64.704 62.100 0.063 0.000 1.104 142 T CB -1.240 67.654 68.868 0.044 0.000 0.792 142 T HN 0.927 nan 8.240 nan 0.000 0.505 143 L N 1.880 123.137 121.223 0.058 0.000 2.506 143 L HA 0.299 4.640 4.340 0.002 0.000 0.281 143 L C -2.782 174.134 176.870 0.078 0.000 1.228 143 L CA -1.717 53.160 54.840 0.062 0.000 0.850 143 L CB -1.139 40.964 42.059 0.073 0.000 1.110 143 L HN -0.023 nan 8.230 nan 0.000 0.496 144 P HA 0.291 nan 4.420 nan 0.000 0.267 144 P C -0.713 176.650 177.300 0.106 0.000 1.205 144 P CA -0.060 63.096 63.100 0.092 0.000 0.765 144 P CB 0.779 32.528 31.700 0.081 0.000 0.828 145 L N 2.842 124.150 121.223 0.143 0.000 2.319 145 L HA 0.800 5.141 4.340 0.002 0.000 0.267 145 L C 0.211 177.227 176.870 0.243 0.000 1.011 145 L CA -0.756 54.179 54.840 0.160 0.000 0.818 145 L CB 1.432 43.611 42.059 0.201 0.000 1.316 145 L HN 0.342 nan 8.230 nan 0.000 0.432 146 A N 2.216 125.153 122.820 0.195 0.000 2.413 146 A HA 0.870 5.191 4.320 0.002 0.000 0.307 146 A C -0.907 176.809 177.584 0.220 0.000 1.087 146 A CA -0.486 51.706 52.037 0.258 0.000 0.750 146 A CB 0.987 20.132 19.000 0.241 0.000 1.296 146 A HN 0.564 nan 8.150 nan 0.000 0.423 147 I N 1.712 122.371 120.570 0.147 0.000 2.359 147 I HA 0.468 4.639 4.170 0.002 0.000 0.294 147 I C 0.004 176.160 176.117 0.065 0.000 0.987 147 I CA -0.295 61.032 61.300 0.044 0.000 1.225 147 I CB 1.308 39.206 38.000 -0.169 0.000 1.366 147 I HN 0.780 nan 8.210 nan 0.000 0.466 148 H N 2.654 121.699 119.070 -0.042 0.000 3.436 148 H HA 0.862 5.419 4.556 0.002 0.000 0.312 148 H C 0.384 175.684 175.328 -0.046 0.000 1.675 148 H CA 0.065 56.095 56.048 -0.030 0.000 1.361 148 H CB 1.105 30.854 29.762 -0.022 0.000 1.731 148 H HN 0.793 nan 8.280 nan 0.000 0.732 149 G N -0.950 107.919 108.800 0.114 0.000 2.548 149 G HA2 0.113 4.074 3.960 0.002 0.000 0.208 149 G HA3 0.113 4.074 3.960 0.002 0.000 0.208 149 G C -1.329 173.559 174.900 -0.021 0.000 1.308 149 G CA -0.269 44.844 45.100 0.022 0.000 0.924 149 G HN 0.960 nan 8.290 nan 0.000 0.540 150 V N -0.273 119.614 119.914 -0.044 0.000 3.087 150 V HA 0.783 4.904 4.120 0.002 0.000 0.306 150 V C -0.676 175.364 176.094 -0.090 0.000 1.187 150 V CA -0.808 61.452 62.300 -0.066 0.000 0.999 150 V CB 1.849 33.647 31.823 -0.042 0.000 1.049 150 V HN 1.062 nan 8.190 nan 0.000 0.431 151 I N 5.144 125.638 120.570 -0.128 0.000 2.474 151 I HA 0.573 4.744 4.170 0.002 0.000 0.294 151 I C -0.807 175.243 176.117 -0.113 0.000 1.005 151 I CA -1.075 60.135 61.300 -0.150 0.000 1.113 151 I CB 2.092 39.934 38.000 -0.264 0.000 1.289 151 I HN 0.317 nan 8.210 nan 0.000 0.436 152 V N 6.098 125.957 119.914 -0.093 0.000 2.347 152 V HA 0.305 4.426 4.120 0.002 0.000 0.280 152 V C 0.330 176.382 176.094 -0.070 0.000 1.021 152 V CA -0.989 61.271 62.300 -0.067 0.000 0.847 152 V CB 1.227 33.022 31.823 -0.046 0.000 0.990 152 V HN 0.602 nan 8.190 nan 0.000 0.444 153 K N 3.080 123.444 120.400 -0.060 0.000 2.230 153 K HA 0.120 4.441 4.320 0.002 0.000 0.253 153 K C 1.256 177.833 176.600 -0.039 0.000 1.008 153 K CA -0.221 56.034 56.287 -0.054 0.000 0.910 153 K CB 0.972 33.449 32.500 -0.039 0.000 0.994 153 K HN 0.535 nan 8.250 nan 0.000 0.495 154 K N 1.425 121.804 120.400 -0.034 0.000 2.147 154 K HA -0.190 4.131 4.320 0.002 0.000 0.205 154 K C 0.973 177.562 176.600 -0.018 0.000 1.049 154 K CA 2.088 58.360 56.287 -0.024 0.000 0.936 154 K CB 0.003 32.491 32.500 -0.019 0.000 0.722 154 K HN 0.599 nan 8.250 nan 0.000 0.446 155 D N -1.450 118.940 120.400 -0.017 0.000 2.348 155 D HA -0.044 4.597 4.640 0.002 0.000 0.216 155 D C 1.135 177.428 176.300 -0.012 0.000 0.970 155 D CA 1.134 55.127 54.000 -0.012 0.000 0.889 155 D CB 0.028 40.822 40.800 -0.010 0.000 0.912 155 D HN 0.406 nan 8.370 nan 0.000 0.524 156 G N -1.020 107.771 108.800 -0.016 0.000 2.179 156 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 156 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 156 G C 0.272 175.163 174.900 -0.014 0.000 0.990 156 G CA 0.088 45.179 45.100 -0.014 0.000 0.646 156 G HN 0.421 nan 8.290 nan 0.000 0.517 157 T N 1.620 116.165 114.554 -0.015 0.000 2.817 157 T HA 0.447 4.798 4.350 0.002 0.000 0.295 157 T C 0.774 175.464 174.700 -0.017 0.000 0.958 157 T CA 0.345 62.438 62.100 -0.012 0.000 1.157 157 T CB 1.053 69.916 68.868 -0.009 0.000 0.898 157 T HN 0.293 nan 8.240 nan 0.000 0.536 158 I N 4.717 125.279 120.570 -0.012 0.000 2.301 158 I HA 0.241 4.412 4.170 0.002 0.000 0.292 158 I C 0.421 176.533 176.117 -0.008 0.000 1.046 158 I CA -0.691 60.599 61.300 -0.017 0.000 1.282 158 I CB 0.793 38.786 38.000 -0.012 0.000 1.409 158 I HN 0.390 nan 8.210 nan 0.000 0.484 159 V N 4.519 124.421 119.914 -0.021 0.000 2.472 159 V HA 0.523 4.644 4.120 0.002 0.000 0.290 159 V C -0.194 175.892 176.094 -0.013 0.000 1.037 159 V CA -0.725 61.580 62.300 0.009 0.000 0.908 159 V CB 1.477 33.312 31.823 0.021 0.000 0.985 159 V HN 0.571 nan 8.190 nan 0.000 0.454 160 N N 3.409 122.130 118.700 0.035 0.000 2.438 160 N HA 0.565 5.306 4.740 0.002 0.000 0.282 160 N C -0.771 174.769 175.510 0.049 0.000 1.037 160 N CA -0.272 52.790 53.050 0.020 0.000 0.942 160 N CB 2.018 40.521 38.487 0.027 0.000 1.136 160 N HN 0.663 nan 8.380 nan 0.000 0.481 161 V N 1.173 121.068 119.914 -0.031 0.000 2.495 161 V HA 0.410 4.531 4.120 0.002 0.000 0.298 161 V C -0.160 175.889 176.094 -0.076 0.000 1.031 161 V CA -0.685 61.593 62.300 -0.038 0.000 0.871 161 V CB 1.712 33.423 31.823 -0.187 0.000 0.988 161 V HN 0.827 nan 8.190 nan 0.000 0.432 162 C N 6.014 125.272 119.300 -0.071 0.000 3.309 162 C HA 0.595 5.056 4.460 0.002 0.000 0.335 162 C C -0.782 174.133 174.990 -0.124 0.000 1.018 162 C CA -0.225 58.634 59.018 -0.266 0.000 1.326 162 C CB -0.358 27.226 27.740 -0.261 0.000 1.752 162 C HN 0.681 nan 8.230 nan 0.000 0.567 163 V N 4.257 124.140 119.914 -0.051 0.000 2.459 163 V HA 0.866 4.987 4.120 0.002 0.000 0.295 163 V C 1.107 177.298 176.094 0.162 0.000 1.029 163 V CA 0.823 63.188 62.300 0.107 0.000 0.874 163 V CB 1.452 33.431 31.823 0.259 0.000 0.985 163 V HN 1.212 nan 8.190 nan 0.000 0.438 164 G N 3.053 111.934 108.800 0.136 0.000 2.179 164 G HA2 -0.166 3.795 3.960 0.002 0.000 0.220 164 G HA3 -0.166 3.795 3.960 0.002 0.000 0.220 164 G C 0.547 175.504 174.900 0.095 0.000 0.990 164 G CA 0.227 45.407 45.100 0.134 0.000 0.646 164 G HN 0.586 nan 8.290 nan 0.000 0.517 165 E N 0.703 120.940 120.200 0.062 0.000 2.099 165 E HA 0.070 4.421 4.350 0.002 0.000 0.191 165 E C 0.694 177.320 176.600 0.043 0.000 0.962 165 E CA 0.253 56.690 56.400 0.061 0.000 0.826 165 E CB -0.060 29.667 29.700 0.046 0.000 0.788 165 E HN 0.544 nan 8.360 nan 0.000 0.461 166 D N 2.063 122.479 120.400 0.027 0.000 2.399 166 D HA -0.034 4.607 4.640 0.002 0.000 0.241 166 D C 0.498 176.811 176.300 0.022 0.000 1.133 166 D CA 0.134 54.147 54.000 0.021 0.000 0.890 166 D CB 0.779 41.587 40.800 0.012 0.000 1.201 166 D HN -0.025 nan 8.370 nan 0.000 0.432 167 D N 0.991 121.403 120.400 0.021 0.000 2.389 167 D HA -0.115 4.526 4.640 0.002 0.000 0.221 167 D C 0.728 177.034 176.300 0.008 0.000 0.974 167 D CA 0.788 54.799 54.000 0.018 0.000 0.923 167 D CB 0.268 41.079 40.800 0.019 0.000 0.892 167 D HN 0.318 nan 8.370 nan 0.000 0.518 168 N N 0.516 119.220 118.700 0.006 0.000 2.184 168 N HA -0.006 4.735 4.740 0.002 0.000 0.206 168 N C -0.158 175.349 175.510 -0.005 0.000 1.151 168 N CA -0.047 53.002 53.050 -0.002 0.000 0.878 168 N CB 1.049 39.535 38.487 -0.002 0.000 1.014 168 N HN 0.114 nan 8.380 nan 0.000 0.512 169 D N 2.209 122.610 120.400 0.002 0.000 2.304 169 D HA 0.215 4.856 4.640 0.002 0.000 0.247 169 D C -1.791 174.495 176.300 -0.024 0.000 1.089 169 D CA -0.964 53.039 54.000 0.005 0.000 0.910 169 D CB 1.450 42.269 40.800 0.032 0.000 1.199 169 D HN 0.102 nan 8.370 nan 0.000 0.426 170 P HA 0.116 nan 4.420 nan 0.000 0.274 170 P C -0.356 176.792 177.300 -0.253 0.000 1.256 170 P CA -0.402 62.593 63.100 -0.175 0.000 0.795 170 P CB 0.884 32.447 31.700 -0.228 0.000 1.038 171 V N -2.915 116.767 119.914 -0.387 0.000 3.181 171 V HA 0.757 4.878 4.120 0.002 0.000 0.314 171 V C -0.619 175.048 176.094 -0.712 0.000 1.173 171 V CA -0.795 61.313 62.300 -0.320 0.000 1.052 171 V CB 1.333 33.106 31.823 -0.082 0.000 1.123 171 V HN 0.391 nan 8.190 nan 0.000 0.454 172 F N -0.901 119.075 119.950 0.042 0.000 2.675 172 F HA 1.018 5.545 4.527 0.001 0.000 0.324 172 F C 0.591 176.422 175.800 0.053 0.000 1.106 172 F CA 0.005 58.030 58.000 0.043 0.000 0.970 172 F CB 2.168 41.195 39.000 0.045 0.000 1.385 172 F HN 1.090 nan 8.300 nan 0.000 0.489 173 G N -0.362 108.595 108.800 0.262 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 -2.554 172.438 174.900 0.153 0.000 1.467 173 G CA -0.732 44.477 45.100 0.181 0.000 0.804 173 G HN 0.498 nan 8.290 nan 0.000 0.535 174 V N 1.284 121.285 119.914 0.145 0.000 2.427 174 V HA 0.628 4.749 4.120 0.002 0.000 0.286 174 V C 0.911 177.063 176.094 0.097 0.000 1.034 174 V CA -0.167 62.207 62.300 0.123 0.000 0.893 174 V CB 1.191 33.100 31.823 0.144 0.000 0.982 174 V HN 1.156 nan 8.190 nan 0.000 0.452 175 S N 2.870 118.616 115.700 0.077 0.000 2.645 175 S HA 0.645 5.116 4.470 0.002 0.000 0.266 175 S C -0.695 173.938 174.600 0.054 0.000 1.258 175 S CA -0.551 57.685 58.200 0.060 0.000 0.990 175 S CB 1.666 64.896 63.200 0.050 0.000 0.967 175 S HN 0.820 nan 8.310 nan 0.000 0.556 176 D N -0.508 119.918 120.400 0.044 0.000 2.931 176 D HA 0.322 4.963 4.640 0.002 0.000 0.215 176 D C -0.333 175.984 176.300 0.029 0.000 1.297 176 D CA -0.616 53.405 54.000 0.036 0.000 0.892 176 D CB 0.851 41.675 40.800 0.039 0.000 1.642 176 D HN 0.663 nan 8.370 nan 0.000 0.560 177 I N 2.440 123.025 120.570 0.024 0.000 3.017 177 I HA -0.028 4.143 4.170 0.002 0.000 0.310 177 I C 1.048 177.177 176.117 0.019 0.000 1.220 177 I CA -0.131 61.184 61.300 0.024 0.000 1.450 177 I CB -0.181 37.831 38.000 0.020 0.000 1.317 177 I HN 0.342 nan 8.210 nan 0.000 0.570 178 L N 5.012 126.254 121.223 0.032 0.000 2.467 178 L HA 0.187 4.528 4.340 0.002 0.000 0.270 178 L C 1.490 178.341 176.870 -0.033 0.000 1.205 178 L CA -0.887 53.964 54.840 0.018 0.000 0.828 178 L CB 0.711 42.833 42.059 0.105 0.000 1.101 178 L HN 0.668 nan 8.230 nan 0.000 0.479 179 V N -0.988 118.841 119.914 -0.141 0.000 2.568 179 V HA -0.259 3.862 4.120 0.002 0.000 0.253 179 V C 2.255 178.259 176.094 -0.150 0.000 1.072 179 V CA 1.726 63.925 62.300 -0.168 0.000 1.084 179 V CB -1.495 30.185 31.823 -0.238 0.000 0.676 179 V HN 0.975 nan 8.190 nan 0.000 0.469 180 H N 0.393 119.468 119.070 0.009 0.000 2.422 180 H HA 0.001 4.558 4.556 0.002 0.000 0.298 180 H C 1.537 176.869 175.328 0.007 0.000 1.098 180 H CA 2.037 58.090 56.048 0.007 0.000 1.315 180 H CB 0.071 29.837 29.762 0.007 0.000 1.382 180 H HN 0.462 nan 8.280 nan 0.000 0.523 181 L N -0.487 120.802 121.223 0.110 0.000 3.069 181 L HA 0.305 4.646 4.340 0.002 0.000 0.271 181 L C 1.765 178.655 176.870 0.033 0.000 1.201 181 L CA 0.159 55.038 54.840 0.065 0.000 1.015 181 L CB 0.414 42.510 42.059 0.062 0.000 1.371 181 L HN 0.044 nan 8.230 nan 0.000 0.574 182 A N -1.277 121.554 122.820 0.018 0.000 2.259 182 A HA 0.025 4.346 4.320 0.002 0.000 0.208 182 A C 2.286 179.873 177.584 0.005 0.000 1.201 182 A CA 0.985 53.025 52.037 0.006 0.000 0.824 182 A CB -0.240 18.756 19.000 -0.008 0.000 0.838 182 A HN 0.296 nan 8.150 nan 0.000 0.485 183 S N 0.374 116.080 115.700 0.011 0.000 2.368 183 S HA -0.276 4.195 4.470 0.002 0.000 0.226 183 S C 1.815 176.419 174.600 0.007 0.000 1.044 183 S CA 2.095 60.301 58.200 0.010 0.000 1.062 183 S CB -0.291 62.918 63.200 0.015 0.000 0.931 183 S HN 0.703 nan 8.310 nan 0.000 0.440 184 E N 0.317 120.522 120.200 0.008 0.000 2.333 184 E HA -0.078 4.273 4.350 0.002 0.000 0.198 184 E C 1.097 177.698 176.600 0.001 0.000 1.007 184 E CA 0.376 56.779 56.400 0.005 0.000 0.845 184 E CB 0.022 29.725 29.700 0.005 0.000 0.766 184 E HN 0.606 nan 8.360 nan 0.000 0.507 185 Q N 1.119 120.920 119.800 0.001 0.000 2.835 185 Q HA 0.121 4.462 4.340 0.002 0.000 0.235 185 Q C 0.542 176.542 176.000 -0.000 0.000 1.313 185 Q CA -0.211 55.591 55.803 -0.002 0.000 1.053 185 Q CB 0.167 28.904 28.738 -0.002 0.000 1.443 185 Q HN 0.394 nan 8.270 nan 0.000 0.576 186 L N -0.083 121.140 121.223 0.000 0.000 2.953 186 L HA 0.533 4.873 4.340 0.002 0.000 0.258 186 L C 0.271 177.142 176.870 0.002 0.000 1.100 186 L CA -0.424 54.417 54.840 0.002 0.000 0.971 186 L CB 0.203 42.264 42.059 0.003 0.000 1.474 186 L HN 0.194 nan 8.230 nan 0.000 0.540 187 E N 3.111 123.311 120.200 -0.000 0.000 2.465 187 E HA 0.066 4.417 4.350 0.002 0.000 0.260 187 E C -0.509 176.090 176.600 -0.000 0.000 0.980 187 E CA 0.303 56.703 56.400 -0.001 0.000 0.927 187 E CB 0.260 29.958 29.700 -0.004 0.000 0.934 187 E HN 0.108 nan 8.360 nan 0.000 0.459 188 K N 3.498 123.899 120.400 0.002 0.000 5.135 188 K HA -0.277 4.044 4.320 0.002 0.000 0.556 188 K C 0.537 177.142 176.600 0.008 0.000 1.469 188 K CA 1.076 57.366 56.287 0.004 0.000 1.255 188 K CB -0.307 32.194 32.500 0.002 0.000 1.862 188 K HN 0.760 nan 8.250 nan 0.000 0.289 189 K N 2.330 122.737 120.400 0.012 0.000 2.209 189 K HA -0.121 4.200 4.320 0.002 0.000 0.204 189 K C 1.960 178.575 176.600 0.025 0.000 1.048 189 K CA 1.408 57.705 56.287 0.018 0.000 0.940 189 K CB -0.047 32.463 32.500 0.017 0.000 0.729 189 K HN 0.608 nan 8.250 nan 0.000 0.451 190 A N 0.267 123.099 122.820 0.020 0.000 1.985 190 A HA -0.159 4.162 4.320 0.002 0.000 0.223 190 A C 0.694 178.308 177.584 0.051 0.000 1.189 190 A CA 2.003 54.057 52.037 0.027 0.000 0.658 190 A CB -0.241 18.770 19.000 0.018 0.000 0.820 190 A HN 0.286 nan 8.150 nan 0.000 0.464 191 S N -3.065 112.652 115.700 0.029 0.000 2.354 191 S HA 0.378 4.848 4.470 0.002 0.000 0.306 191 S C -0.351 174.228 174.600 -0.036 0.000 0.900 191 S CA -0.348 57.857 58.200 0.008 0.000 0.921 191 S CB 0.977 64.174 63.200 -0.006 0.000 1.209 191 S HN 0.365 nan 8.310 nan 0.000 0.433 192 K N 2.103 122.479 120.400 -0.039 0.000 2.562 192 K HA 0.499 4.820 4.320 0.002 0.000 0.201 192 K C -1.072 175.488 176.600 -0.066 0.000 1.131 192 K CA 0.286 56.545 56.287 -0.046 0.000 1.059 192 K CB 1.043 33.532 32.500 -0.018 0.000 0.913 192 K HN 0.362 nan 8.250 nan 0.000 0.563 193 V N 1.856 121.702 119.914 -0.113 0.000 2.555 193 V HA 0.410 4.531 4.120 0.002 0.000 0.283 193 V C -0.355 175.491 176.094 -0.413 0.000 1.020 193 V CA -0.470 61.742 62.300 -0.146 0.000 0.883 193 V CB 1.455 33.259 31.823 -0.032 0.000 1.030 193 V HN 0.244 nan 8.190 nan 0.000 0.448 194 I N 1.672 121.959 120.570 -0.473 0.000 4.845 194 I HA 0.170 4.341 4.170 0.002 0.000 0.376 194 I C 1.386 177.207 176.117 -0.494 0.000 1.188 194 I CA 0.080 60.871 61.300 -0.848 0.000 1.390 194 I CB 0.469 38.024 38.000 -0.741 0.000 1.939 194 I HN 0.760 nan 8.210 nan 0.000 0.641 195 E N 1.669 121.708 120.200 -0.268 0.000 2.570 195 E HA -0.048 4.302 4.350 0.002 0.000 0.263 195 E C 0.439 176.970 176.600 -0.116 0.000 1.390 195 E CA 0.937 57.245 56.400 -0.152 0.000 1.115 195 E CB 0.249 29.896 29.700 -0.088 0.000 0.970 195 E HN 0.202 nan 8.360 nan 0.000 0.545 196 G N 0.220 108.984 108.800 -0.061 0.000 4.658 196 G HA2 0.112 4.073 3.960 0.002 0.000 0.279 196 G HA3 0.112 4.073 3.960 0.002 0.000 0.279 196 G C -0.600 174.308 174.900 0.013 0.000 0.997 196 G CA -0.371 44.717 45.100 -0.020 0.000 0.765 196 G HN 0.382 nan 8.290 nan 0.000 0.442 197 E N 1.381 121.595 120.200 0.023 0.000 4.170 197 E HA 0.196 4.547 4.350 0.002 0.000 0.215 197 E C -1.175 175.521 176.600 0.159 0.000 1.119 197 E CA -0.476 55.972 56.400 0.081 0.000 1.396 197 E CB 0.222 29.896 29.700 -0.043 0.000 1.182 197 E HN 0.465 nan 8.360 nan 0.000 0.438 198 D N -0.146 120.325 120.400 0.118 0.000 2.592 198 D HA 0.566 5.207 4.640 0.002 0.000 0.259 198 D C 0.259 176.617 176.300 0.096 0.000 1.144 198 D CA -1.298 52.764 54.000 0.103 0.000 1.080 198 D CB 0.901 41.745 40.800 0.074 0.000 1.225 198 D HN -0.048 nan 8.370 nan 0.000 0.619 199 L N 0.837 122.112 121.223 0.086 0.000 2.492 199 L HA -0.106 4.235 4.340 0.002 0.000 0.668 199 L C -1.411 175.492 176.870 0.055 0.000 1.022 199 L CA -0.286 54.607 54.840 0.087 0.000 1.371 199 L CB -1.754 40.354 42.059 0.081 0.000 2.041 199 L HN 0.804 nan 8.230 nan 0.000 0.953 200 N N 5.359 124.098 118.700 0.065 0.000 2.499 200 N HA 0.457 5.198 4.740 0.002 0.000 0.281 200 N C 1.129 176.720 175.510 0.136 0.000 1.098 200 N CA -0.210 52.860 53.050 0.033 0.000 0.979 200 N CB 1.098 39.591 38.487 0.010 0.000 1.121 200 N HN 0.792 nan 8.380 nan 0.000 0.466 201 I N -1.243 119.402 120.570 0.124 0.000 3.956 201 I HA 0.328 4.499 4.170 0.002 0.000 0.333 201 I C -0.112 176.112 176.117 0.178 0.000 1.302 201 I CA -0.408 61.067 61.300 0.292 0.000 1.122 201 I CB -0.194 37.948 38.000 0.237 0.000 1.013 201 I HN 0.482 nan 8.210 nan 0.000 0.405 202 L N -0.797 120.469 121.223 0.071 0.000 2.735 202 L HA 0.607 4.948 4.340 0.002 0.000 0.258 202 L C -1.670 175.206 176.870 0.011 0.000 0.920 202 L CA -0.723 54.140 54.840 0.038 0.000 0.958 202 L CB 1.387 43.474 42.059 0.047 0.000 1.499 202 L HN -0.033 nan 8.230 nan 0.000 0.441 203 I N 1.732 122.305 120.570 0.005 0.000 3.501 203 I HA 0.913 5.084 4.170 0.002 0.000 0.297 203 I C 1.659 177.779 176.117 0.005 0.000 1.199 203 I CA 1.075 62.376 61.300 0.002 0.000 0.987 203 I CB 1.723 39.723 38.000 -0.001 0.000 1.365 203 I HN 0.986 nan 8.210 nan 0.000 0.574 204 G N 1.031 109.835 108.800 0.006 0.000 3.318 204 G HA2 -0.396 3.565 3.960 0.002 0.000 0.519 204 G HA3 -0.396 3.565 3.960 0.002 0.000 0.519 204 G C 0.595 175.502 174.900 0.012 0.000 0.920 204 G CA 1.064 46.170 45.100 0.009 0.000 0.758 204 G HN 1.166 nan 8.290 nan 0.000 1.160 205 S N -0.629 115.078 115.700 0.010 0.000 3.348 205 S HA -0.225 4.246 4.470 0.002 0.000 0.366 205 S C 0.290 174.902 174.600 0.019 0.000 0.953 205 S CA 1.030 59.238 58.200 0.012 0.000 1.255 205 S CB -1.231 61.974 63.200 0.009 0.000 0.906 205 S HN 1.269 nan 8.310 nan 0.000 0.495 206 I N 1.177 121.761 120.570 0.023 0.000 2.355 206 I HA 0.612 4.783 4.170 0.002 0.000 0.288 206 I C -2.245 173.894 176.117 0.036 0.000 0.999 206 I CA -1.797 59.523 61.300 0.033 0.000 1.163 206 I CB 2.045 40.062 38.000 0.029 0.000 1.316 206 I HN 0.077 nan 8.210 nan 0.000 0.454 207 P HA 0.262 nan 4.420 nan 0.000 0.285 207 P C -1.528 175.810 177.300 0.062 0.000 1.177 207 P CA -0.349 62.792 63.100 0.069 0.000 0.714 207 P CB 1.264 33.033 31.700 0.114 0.000 1.846 208 L N 1.331 122.616 121.223 0.103 0.000 2.257 208 L HA 0.434 4.775 4.340 0.002 0.000 0.290 208 L C 0.332 177.259 176.870 0.096 0.000 1.044 208 L CA -0.071 54.807 54.840 0.063 0.000 0.810 208 L CB -0.264 41.777 42.059 -0.030 0.000 1.193 208 L HN 0.260 nan 8.230 nan 0.000 0.425 209 K N 2.567 122.999 120.400 0.054 0.000 3.185 209 K HA -0.265 4.056 4.320 0.002 0.000 0.298 209 K C 0.017 176.647 176.600 0.050 0.000 1.178 209 K CA 1.151 57.466 56.287 0.047 0.000 0.882 209 K CB -1.908 30.623 32.500 0.051 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.720 118.715 120.400 0.059 0.000 2.701 210 D HA -0.177 4.464 4.640 0.002 0.000 0.235 210 D C 0.666 176.990 176.300 0.039 0.000 1.155 210 D CA 1.530 55.558 54.000 0.048 0.000 0.649 210 D CB -1.787 39.032 40.800 0.032 0.000 1.050 210 D HN 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.193 109.023 108.800 0.050 0.000 3.574 211 G HA2 0.196 4.157 3.960 0.002 0.000 0.262 211 G HA3 0.196 4.157 3.960 0.002 0.000 0.262 211 G C 0.721 175.615 174.900 -0.010 0.000 1.231 211 G CA -0.047 45.066 45.100 0.023 0.000 1.608 211 G HN 0.171 nan 8.290 nan 0.000 0.628 212 E N 0.454 120.651 120.200 -0.005 0.000 3.454 212 E HA -0.281 4.070 4.350 0.002 0.000 0.262 212 E C 0.345 176.915 176.600 -0.050 0.000 1.466 212 E CA 1.414 57.802 56.400 -0.019 0.000 2.118 212 E CB -0.811 28.876 29.700 -0.022 0.000 2.041 212 E HN 0.744 nan 8.360 nan 0.000 0.490 213 E N 0.501 120.666 120.200 -0.059 0.000 6.890 213 E HA -0.226 4.125 4.350 0.002 0.000 0.195 213 E C 0.423 176.997 176.600 -0.043 0.000 1.108 213 E CA 0.914 57.264 56.400 -0.084 0.000 1.547 213 E CB -0.357 29.223 29.700 -0.201 0.000 0.935 213 E HN 0.453 nan 8.360 nan 0.000 0.290 214 K N 1.973 122.361 120.400 -0.020 0.000 2.054 214 K HA -0.294 4.027 4.320 0.002 0.000 0.227 214 K C 0.786 177.395 176.600 0.015 0.000 1.019 214 K CA 2.560 58.847 56.287 0.001 0.000 0.978 214 K CB -0.369 32.134 32.500 0.006 0.000 0.782 214 K HN 0.635 nan 8.250 nan 0.000 0.454 215 Q N 1.293 121.106 119.800 0.021 0.000 3.107 215 Q HA 0.032 4.373 4.340 0.002 0.000 0.268 215 Q C 0.607 176.649 176.000 0.070 0.000 1.382 215 Q CA 0.093 55.924 55.803 0.046 0.000 0.927 215 Q CB 0.064 28.838 28.738 0.060 0.000 1.755 215 Q HN 0.262 nan 8.270 nan 0.000 0.545 216 K N 0.041 120.478 120.400 0.061 0.000 2.001 216 K HA -0.121 4.200 4.320 0.002 0.000 0.208 216 K C 1.832 178.493 176.600 0.102 0.000 1.048 216 K CA 1.100 57.442 56.287 0.091 0.000 0.932 216 K CB 0.076 32.611 32.500 0.060 0.000 0.715 216 K HN 0.203 nan 8.250 nan 0.000 0.437 217 V N 2.253 122.204 119.914 0.061 0.000 2.324 217 V HA -0.310 3.811 4.120 0.002 0.000 0.250 217 V C 2.399 178.522 176.094 0.047 0.000 1.060 217 V CA 1.844 64.170 62.300 0.043 0.000 1.042 217 V CB -0.468 31.367 31.823 0.020 0.000 0.650 217 V HN 0.370 nan 8.190 nan 0.000 0.450 218 K N -0.347 120.088 120.400 0.058 0.000 1.985 218 K HA -0.273 4.048 4.320 0.002 0.000 0.210 218 K C 2.323 178.982 176.600 0.099 0.000 1.047 218 K CA 2.060 58.383 56.287 0.061 0.000 0.932 218 K CB -0.387 32.153 32.500 0.068 0.000 0.716 218 K HN 0.557 nan 8.250 nan 0.000 0.439 219 H N 0.843 119.932 119.070 0.032 0.000 2.357 219 H HA -0.202 4.355 4.556 0.001 0.000 0.296 219 H C 1.891 177.241 175.328 0.037 0.000 1.108 219 H CA 2.481 58.551 56.048 0.036 0.000 1.273 219 H CB -0.474 29.306 29.762 0.029 0.000 1.367 219 H HN 0.419 nan 8.280 nan 0.000 0.498 220 N N -0.458 118.242 118.700 0.001 0.000 2.084 220 N HA -0.139 4.602 4.740 0.002 0.000 0.190 220 N C 1.924 177.408 175.510 -0.044 0.000 1.030 220 N CA 1.438 54.457 53.050 -0.052 0.000 0.849 220 N CB -0.430 38.065 38.487 0.012 0.000 1.012 220 N HN 0.390 nan 8.380 nan 0.000 0.423 221 I N -0.080 120.492 120.570 0.003 0.000 2.315 221 I HA -0.114 4.057 4.170 0.002 0.000 0.248 221 I C 2.113 178.254 176.117 0.039 0.000 1.117 221 I CA 0.959 62.278 61.300 0.033 0.000 1.404 221 I CB -0.415 37.617 38.000 0.053 0.000 1.071 221 I HN 0.285 nan 8.210 nan 0.000 0.419 222 M N 0.538 120.152 119.600 0.024 0.000 2.117 222 M HA -0.227 4.254 4.480 0.002 0.000 0.262 222 M C 2.203 178.495 176.300 -0.013 0.000 1.065 222 M CA 1.769 57.094 55.300 0.042 0.000 1.114 222 M CB -0.749 31.880 32.600 0.048 0.000 1.361 222 M HN 0.145 nan 8.290 nan 0.000 0.408 223 K N 0.356 120.695 120.400 -0.102 0.000 2.026 223 K HA -0.155 4.166 4.320 0.002 0.000 0.208 223 K C 1.896 178.474 176.600 -0.038 0.000 1.048 223 K CA 1.887 58.110 56.287 -0.108 0.000 0.929 223 K CB -0.690 31.692 32.500 -0.196 0.000 0.713 223 K HN 0.501 nan 8.250 nan 0.000 0.439 224 I N 1.056 121.616 120.570 -0.017 0.000 2.286 224 I HA -0.271 3.900 4.170 0.002 0.000 0.248 224 I C 2.296 178.441 176.117 0.047 0.000 1.115 224 I CA 0.663 61.970 61.300 0.012 0.000 1.392 224 I CB -0.157 37.861 38.000 0.029 0.000 1.065 224 I HN 0.094 nan 8.210 nan 0.000 0.418 225 L N 0.809 122.083 121.223 0.084 0.000 2.376 225 L HA -0.130 4.211 4.340 0.002 0.000 0.219 225 L C 1.961 178.919 176.870 0.146 0.000 1.133 225 L CA 1.392 56.329 54.840 0.162 0.000 0.816 225 L CB -0.747 41.411 42.059 0.165 0.000 0.933 225 L HN 0.255 nan 8.230 nan 0.000 0.449 226 N N -0.664 118.071 118.700 0.059 0.000 2.290 226 N HA -0.136 4.605 4.740 0.002 0.000 0.179 226 N C 1.697 177.215 175.510 0.014 0.000 1.016 226 N CA 1.058 54.128 53.050 0.033 0.000 0.871 226 N CB 0.133 38.619 38.487 -0.001 0.000 0.987 226 N HN 0.320 nan 8.380 nan 0.000 0.431 227 E N 0.136 120.331 120.200 -0.009 0.000 2.038 227 E HA -0.126 4.225 4.350 0.002 0.000 0.195 227 E C 0.168 176.720 176.600 -0.081 0.000 1.000 227 E CA 1.045 57.423 56.400 -0.038 0.000 0.803 227 E CB -0.009 29.667 29.700 -0.040 0.000 0.750 227 E HN 0.381 nan 8.360 nan 0.000 0.448 228 K N 0.003 120.321 120.400 -0.136 0.000 2.168 228 K HA 0.179 4.500 4.320 0.002 0.000 0.258 228 K C -0.323 176.093 176.600 -0.307 0.000 1.010 228 K CA -0.211 55.846 56.287 -0.382 0.000 0.929 228 K CB 0.512 32.622 32.500 -0.650 0.000 0.998 228 K HN 0.044 nan 8.250 nan 0.000 0.479 229 Y N -0.278 120.002 120.300 -0.033 0.000 2.896 229 Y HA -0.440 4.111 4.550 0.002 0.000 0.466 229 Y C 0.707 176.578 175.900 -0.049 0.000 1.196 229 Y CA 1.122 59.194 58.100 -0.047 0.000 2.514 229 Y CB -0.774 37.647 38.460 -0.064 0.000 1.231 229 Y HN 0.777 nan 8.280 nan 0.000 0.632 230 D N -0.317 120.170 120.400 0.145 0.000 4.356 230 D HA 0.179 4.820 4.640 0.002 0.000 0.212 230 D C -0.852 175.447 176.300 -0.002 0.000 1.367 230 D CA 0.518 54.543 54.000 0.042 0.000 0.791 230 D CB -0.864 39.949 40.800 0.022 0.000 1.503 230 D HN 0.609 nan 8.370 nan 0.000 0.800 231 I N -1.363 119.191 120.570 -0.027 0.000 3.223 231 I HA 0.765 4.935 4.170 0.002 0.000 0.317 231 I C 0.529 176.583 176.117 -0.105 0.000 1.050 231 I CA -0.578 60.647 61.300 -0.126 0.000 1.069 231 I CB 1.548 39.375 38.000 -0.287 0.000 1.406 231 I HN 0.036 nan 8.210 nan 0.000 0.596 232 S N -0.224 115.395 115.700 -0.136 0.000 2.745 232 S HA 0.338 4.809 4.470 0.002 0.000 0.306 232 S C 0.554 175.117 174.600 -0.061 0.000 1.137 232 S CA -0.692 57.471 58.200 -0.061 0.000 0.900 232 S CB 1.637 64.821 63.200 -0.026 0.000 1.176 232 S HN 0.777 nan 8.310 nan 0.000 0.520 233 E N 0.476 120.711 120.200 0.059 0.000 2.160 233 E HA -0.146 4.205 4.350 0.002 0.000 0.195 233 E C 1.008 177.732 176.600 0.207 0.000 0.991 233 E CA 0.990 57.507 56.400 0.194 0.000 0.810 233 E CB -0.022 29.783 29.700 0.174 0.000 0.742 233 E HN 0.722 nan 8.360 nan 0.000 0.466 234 E N -0.507 119.739 120.200 0.076 0.000 4.471 234 E HA -0.119 4.232 4.350 0.002 0.000 0.438 234 E C 0.324 176.905 176.600 -0.032 0.000 1.497 234 E CA 0.429 56.864 56.400 0.057 0.000 2.657 234 E CB 0.398 30.111 29.700 0.022 0.000 1.488 234 E HN -0.057 nan 8.360 nan 0.000 0.743 235 D N -1.683 118.685 120.400 -0.054 0.000 3.177 235 D HA -0.276 4.365 4.640 0.002 0.000 0.179 235 D C 1.148 177.375 176.300 -0.122 0.000 1.613 235 D CA 1.998 55.917 54.000 -0.134 0.000 2.105 235 D CB -1.523 39.123 40.800 -0.256 0.000 1.351 235 D HN 0.421 nan 8.370 nan 0.000 0.417 236 F N 0.997 120.923 119.950 -0.040 0.000 2.202 236 F HA -0.176 4.353 4.527 0.002 0.000 0.301 236 F C 2.606 178.379 175.800 -0.045 0.000 1.082 236 F CA 1.127 59.098 58.000 -0.049 0.000 1.313 236 F CB -0.068 38.910 39.000 -0.036 0.000 1.024 236 F HN 0.005 nan 8.300 nan 0.000 0.495 237 V N -0.642 119.358 119.914 0.143 0.000 2.392 237 V HA -0.275 3.846 4.120 0.002 0.000 0.249 237 V C 1.630 177.740 176.094 0.027 0.000 1.059 237 V CA 2.045 64.385 62.300 0.066 0.000 1.051 237 V CB -0.842 31.005 31.823 0.041 0.000 0.658 237 V HN 0.438 nan 8.190 nan 0.000 0.455 238 S N -0.876 114.829 115.700 0.007 0.000 2.481 238 S HA 0.712 5.183 4.470 0.002 0.000 0.243 238 S C 0.011 174.594 174.600 -0.028 0.000 1.152 238 S CA 0.055 58.245 58.200 -0.016 0.000 1.168 238 S CB 0.393 63.577 63.200 -0.027 0.000 0.835 238 S HN 0.498 nan 8.310 nan 0.000 0.474 239 A N 0.843 123.661 122.820 -0.004 0.000 2.312 239 A HA 0.860 5.181 4.320 0.002 0.000 0.310 239 A C -0.411 177.167 177.584 -0.012 0.000 1.139 239 A CA -0.710 51.320 52.037 -0.011 0.000 0.886 239 A CB 0.996 20.026 19.000 0.050 0.000 1.350 239 A HN 0.350 nan 8.150 nan 0.000 0.479 240 E N 0.598 120.785 120.200 -0.022 0.000 2.593 240 E HA 0.450 4.801 4.350 0.002 0.000 0.232 240 E C -1.104 175.477 176.600 -0.033 0.000 1.026 240 E CA -0.615 55.762 56.400 -0.038 0.000 0.772 240 E CB -0.084 29.588 29.700 -0.048 0.000 1.310 240 E HN 0.526 nan 8.360 nan 0.000 0.413 241 L N 1.454 122.658 121.223 -0.032 0.000 2.653 241 L HA 0.270 4.611 4.340 0.002 0.000 0.288 241 L C -0.107 176.734 176.870 -0.047 0.000 1.243 241 L CA 0.688 55.506 54.840 -0.037 0.000 0.906 241 L CB 0.029 42.058 42.059 -0.050 0.000 1.154 241 L HN 0.292 nan 8.230 nan 0.000 0.498 242 E N 3.882 124.065 120.200 -0.027 0.000 2.640 242 E HA 0.378 4.729 4.350 0.002 0.000 0.360 242 E C -1.429 175.179 176.600 0.014 0.000 1.014 242 E CA -0.283 56.111 56.400 -0.009 0.000 0.757 242 E CB 1.285 30.999 29.700 0.024 0.000 1.565 242 E HN 0.553 nan 8.360 nan 0.000 0.381 243 I N 2.146 122.722 120.570 0.010 0.000 2.354 243 I HA 0.413 4.584 4.170 0.002 0.000 0.292 243 I C -0.172 175.987 176.117 0.069 0.000 0.989 243 I CA -0.811 60.516 61.300 0.044 0.000 1.188 243 I CB 1.743 39.778 38.000 0.059 0.000 1.342 243 I HN 0.109 nan 8.210 nan 0.000 0.457 244 V N 7.831 127.738 119.914 -0.012 0.000 3.049 244 V HA 0.555 4.676 4.120 0.002 0.000 0.309 244 V C -2.345 173.571 176.094 -0.297 0.000 1.148 244 V CA -1.760 60.380 62.300 -0.266 0.000 0.990 244 V CB 2.989 34.453 31.823 -0.600 0.000 1.039 244 V HN 0.543 nan 8.190 nan 0.000 0.430 245 P HA 0.191 nan 4.420 nan 0.000 0.268 245 P C -0.744 176.407 177.300 -0.248 0.000 1.205 245 P CA 0.179 63.034 63.100 -0.409 0.000 0.771 245 P CB 0.827 32.099 31.700 -0.714 0.000 0.858 246 A N 2.578 125.391 122.820 -0.011 0.000 2.286 246 A HA 0.741 5.062 4.320 0.002 0.000 0.286 246 A C 0.612 178.301 177.584 0.175 0.000 1.097 246 A CA 0.210 52.292 52.037 0.075 0.000 0.821 246 A CB -0.093 18.976 19.000 0.116 0.000 1.076 246 A HN 0.879 nan 8.150 nan 0.000 0.490 247 G N 0.544 109.440 108.800 0.160 0.000 2.640 247 G HA2 0.096 4.057 3.960 0.002 0.000 0.686 247 G HA3 0.096 4.057 3.960 0.002 0.000 0.686 247 G C -0.840 174.185 174.900 0.209 0.000 1.229 247 G CA -0.584 44.660 45.100 0.240 0.000 0.796 247 G HN 0.871 nan 8.290 nan 0.000 0.654 248 K N 0.717 121.212 120.400 0.158 0.000 2.126 248 K HA 0.700 5.021 4.320 0.002 0.000 0.257 248 K C 0.933 177.619 176.600 0.143 0.000 1.007 248 K CA 0.050 56.367 56.287 0.050 0.000 0.928 248 K CB 1.202 33.684 32.500 -0.030 0.000 1.013 248 K HN 1.192 nan 8.250 nan 0.000 0.473 249 A N 2.264 125.076 122.820 -0.013 0.000 2.425 249 A HA 0.194 4.515 4.320 0.002 0.000 0.242 249 A C -0.039 177.708 177.584 0.272 0.000 1.077 249 A CA 0.028 52.152 52.037 0.145 0.000 0.781 249 A CB 0.301 19.287 19.000 -0.022 0.000 1.020 249 A HN 0.603 nan 8.150 nan 0.000 0.494 250 R N 0.169 120.987 120.500 0.530 0.000 2.905 250 R HA 0.346 4.687 4.340 0.002 0.000 0.260 250 R C -1.473 175.104 176.300 0.462 0.000 1.086 250 R CA -0.935 55.529 56.100 0.607 0.000 0.978 250 R CB 0.837 31.309 30.300 0.286 0.000 1.215 250 R HN 0.755 nan 8.270 nan 0.000 0.480 251 D N 1.275 121.794 120.400 0.198 0.000 2.348 251 D HA 0.111 4.752 4.640 0.002 0.000 0.253 251 D C -0.840 175.531 176.300 0.117 0.000 1.161 251 D CA 0.404 54.444 54.000 0.066 0.000 0.876 251 D CB 0.510 41.274 40.800 -0.061 0.000 1.160 251 D HN 0.236 nan 8.370 nan 0.000 0.459 252 Y N 1.454 121.782 120.300 0.046 0.000 2.331 252 Y HA 0.454 5.005 4.550 0.002 0.000 0.338 252 Y C 0.450 176.348 175.900 -0.004 0.000 0.992 252 Y CA 0.210 58.320 58.100 0.016 0.000 1.121 252 Y CB 1.178 39.671 38.460 0.055 0.000 1.184 252 Y HN 0.604 nan 8.280 nan 0.000 0.469 253 G N 4.123 112.542 108.800 -0.635 0.000 2.650 253 G HA2 -0.233 3.728 3.960 0.002 0.000 0.686 253 G HA3 -0.233 3.728 3.960 0.002 0.000 0.686 253 G C -0.440 174.319 174.900 -0.235 0.000 1.205 253 G CA -0.578 44.284 45.100 -0.397 0.000 0.781 253 G HN 0.555 nan 8.290 nan 0.000 0.648 254 F N 0.825 120.676 119.950 -0.164 0.000 2.333 254 F HA 0.064 4.592 4.527 0.002 0.000 0.300 254 F C 2.339 178.077 175.800 -0.104 0.000 1.083 254 F CA 1.941 59.867 58.000 -0.123 0.000 1.395 254 F CB 0.168 39.107 39.000 -0.103 0.000 1.056 254 F HN 0.574 nan 8.300 nan 0.000 0.529 255 D N -1.446 119.001 120.400 0.079 0.000 2.424 255 D HA 0.052 4.693 4.640 0.002 0.000 0.220 255 D C 0.526 176.807 176.300 -0.033 0.000 1.150 255 D CA -0.222 53.772 54.000 -0.010 0.000 0.831 255 D CB -0.560 40.190 40.800 -0.082 0.000 0.981 255 D HN 0.091 nan 8.370 nan 0.000 0.500 256 R N 0.104 120.598 120.500 -0.009 0.000 3.502 256 R HA -0.198 4.143 4.340 0.002 0.000 0.266 256 R C 0.780 177.124 176.300 0.072 0.000 1.077 256 R CA 0.916 57.021 56.100 0.008 0.000 0.718 256 R CB -2.425 27.863 30.300 -0.021 0.000 1.120 256 R HN 0.479 nan 8.270 nan 0.000 0.457 257 S N -1.492 114.261 115.700 0.088 0.000 2.501 257 S HA 0.104 4.575 4.470 0.002 0.000 0.220 257 S C 0.859 175.673 174.600 0.356 0.000 0.997 257 S CA 0.131 58.456 58.200 0.209 0.000 0.919 257 S CB 0.342 63.553 63.200 0.018 0.000 0.778 257 S HN 0.268 nan 8.310 nan 0.000 0.523 258 M N 0.735 120.509 119.600 0.291 0.000 2.796 258 M HA 0.625 5.106 4.480 0.002 0.000 0.303 258 M C -1.465 175.011 176.300 0.292 0.000 1.240 258 M CA -0.785 54.701 55.300 0.310 0.000 0.831 258 M CB 2.471 35.273 32.600 0.336 0.000 1.750 258 M HN -0.134 nan 8.290 nan 0.000 0.484 259 V N 1.203 121.274 119.914 0.262 0.000 2.577 259 V HA 0.532 4.653 4.120 0.002 0.000 0.303 259 V C -1.016 175.219 176.094 0.235 0.000 1.042 259 V CA -0.611 61.857 62.300 0.279 0.000 0.872 259 V CB 1.821 33.813 31.823 0.281 0.000 0.998 259 V HN 0.883 nan 8.190 nan 0.000 0.423 260 M N 4.020 123.800 119.600 0.300 0.000 2.205 260 M HA 0.820 5.301 4.480 0.002 0.000 0.344 260 M C -0.040 176.518 176.300 0.429 0.000 1.085 260 M CA 0.095 55.561 55.300 0.276 0.000 1.001 260 M CB 1.429 34.193 32.600 0.274 0.000 1.626 260 M HN 0.925 nan 8.290 nan 0.000 0.442 261 G N 2.828 111.849 108.800 0.368 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 -2.655 172.211 174.900 -0.057 0.000 1.460 261 G CA -0.727 44.507 45.100 0.222 0.000 0.791 261 G HN 0.705 nan 8.290 nan 0.000 0.505 262 Y N 0.533 120.570 120.300 -0.438 0.000 2.301 262 Y HA 0.453 5.004 4.550 0.001 0.000 0.328 262 Y C 1.403 177.177 175.900 -0.210 0.000 1.242 262 Y CA 1.436 59.285 58.100 -0.419 0.000 1.323 262 Y CB 1.537 39.652 38.460 -0.575 0.000 1.266 262 Y HN 1.916 nan 8.280 nan 0.000 0.527 263 G N 3.367 111.495 108.800 -1.120 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 1.115 175.815 174.900 -0.333 0.000 0.987 263 G CA 0.573 45.211 45.100 -0.770 0.000 0.625 263 G HN 0.642 nan 8.290 nan 0.000 0.532 264 Q N 0.478 120.143 119.800 -0.225 0.000 2.207 264 Q HA -0.201 4.140 4.340 0.002 0.000 0.215 264 Q C 1.080 177.027 176.000 -0.089 0.000 1.006 264 Q CA 1.550 57.289 55.803 -0.106 0.000 0.903 264 Q CB -0.428 28.279 28.738 -0.052 0.000 0.947 264 Q HN 0.738 nan 8.270 nan 0.000 0.414 265 D N 0.979 121.329 120.400 -0.083 0.000 2.455 265 D HA -0.089 4.552 4.640 0.002 0.000 0.265 265 D C 0.387 176.628 176.300 -0.099 0.000 1.284 265 D CA 0.801 54.791 54.000 -0.017 0.000 0.944 265 D CB 0.249 41.118 40.800 0.116 0.000 1.121 265 D HN 0.182 nan 8.370 nan 0.000 0.525 266 D N 2.374 122.695 120.400 -0.133 0.000 2.463 266 D HA -0.319 4.322 4.640 0.002 0.000 0.165 266 D C 1.443 177.607 176.300 -0.227 0.000 1.471 266 D CA 1.932 55.769 54.000 -0.271 0.000 1.333 266 D CB -0.723 39.615 40.800 -0.770 0.000 1.227 266 D HN 0.575 nan 8.370 nan 0.000 0.427 267 R N 0.438 120.825 120.500 -0.190 0.000 2.193 267 R HA -0.002 4.339 4.340 0.002 0.000 0.229 267 R C 2.551 178.838 176.300 -0.021 0.000 1.110 267 R CA 1.405 57.436 56.100 -0.116 0.000 0.988 267 R CB -0.310 29.915 30.300 -0.126 0.000 0.871 267 R HN 0.588 nan 8.270 nan 0.000 0.458 268 I N -0.591 119.971 120.570 -0.014 0.000 2.406 268 I HA -0.264 3.907 4.170 0.002 0.000 0.249 268 I C 1.607 177.793 176.117 0.115 0.000 1.122 268 I CA 0.944 62.279 61.300 0.058 0.000 1.431 268 I CB 0.043 38.063 38.000 0.032 0.000 1.087 268 I HN 0.312 nan 8.210 nan 0.000 0.424 269 C N 1.011 120.351 119.300 0.065 0.000 2.466 269 C HA 0.013 4.474 4.460 0.002 0.000 0.278 269 C C 3.061 178.147 174.990 0.160 0.000 1.288 269 C CA 0.840 59.941 59.018 0.138 0.000 1.722 269 C CB -1.244 26.547 27.740 0.085 0.000 2.017 269 C HN 0.660 nan 8.230 nan 0.000 0.488 270 A N -1.069 121.784 122.820 0.055 0.000 2.024 270 A HA -0.222 4.099 4.320 0.002 0.000 0.220 270 A C 1.905 179.559 177.584 0.117 0.000 1.164 270 A CA 1.711 53.770 52.037 0.038 0.000 0.643 270 A CB -0.705 18.273 19.000 -0.037 0.000 0.806 270 A HN 0.707 nan 8.150 nan 0.000 0.451 271 Y N 1.130 121.466 120.300 0.060 0.000 2.201 271 Y HA -0.120 4.431 4.550 0.002 0.000 0.292 271 Y C 2.973 179.006 175.900 0.220 0.000 1.119 271 Y CA 2.245 60.413 58.100 0.112 0.000 1.127 271 Y CB -0.661 37.837 38.460 0.064 0.000 1.019 271 Y HN 0.418 nan 8.280 nan 0.000 0.514 272 T N -1.656 113.036 114.554 0.230 0.000 2.720 272 T HA -0.242 4.109 4.350 0.002 0.000 0.268 272 T C 2.109 176.951 174.700 0.236 0.000 1.037 272 T CA 1.892 64.088 62.100 0.159 0.000 1.144 272 T CB -1.247 67.670 68.868 0.081 0.000 0.864 272 T HN 0.458 nan 8.240 nan 0.000 0.444 273 S N 1.179 117.102 115.700 0.372 0.000 2.400 273 S HA -0.098 4.373 4.470 0.002 0.000 0.232 273 S C 1.721 176.390 174.600 0.115 0.000 1.025 273 S CA 0.923 59.267 58.200 0.241 0.000 0.993 273 S CB -1.056 62.128 63.200 -0.026 0.000 0.808 273 S HN 0.501 nan 8.310 nan 0.000 0.478 274 F N 2.755 122.643 119.950 -0.104 0.000 2.039 274 F HA 0.019 4.547 4.527 0.002 0.000 0.294 274 F C 2.478 178.170 175.800 -0.180 0.000 1.130 274 F CA 1.819 59.710 58.000 -0.181 0.000 1.189 274 F CB -0.675 38.152 39.000 -0.288 0.000 0.983 274 F HN 0.156 nan 8.300 nan 0.000 0.471 275 E N 0.419 120.462 120.200 -0.261 0.000 2.070 275 E HA -0.287 4.064 4.350 0.002 0.000 0.197 275 E C 2.341 178.843 176.600 -0.164 0.000 1.004 275 E CA 1.224 57.455 56.400 -0.282 0.000 0.805 275 E CB -0.616 28.992 29.700 -0.153 0.000 0.744 275 E HN 0.514 nan 8.360 nan 0.000 0.451 276 A N 1.455 124.249 122.820 -0.043 0.000 1.859 276 A HA -0.272 4.049 4.320 0.002 0.000 0.217 276 A C 2.187 179.760 177.584 -0.018 0.000 1.198 276 A CA 2.229 54.281 52.037 0.025 0.000 0.629 276 A CB -0.594 18.500 19.000 0.157 0.000 0.830 276 A HN 0.262 nan 8.150 nan 0.000 0.446 277 M N -0.464 119.104 119.600 -0.053 0.000 2.159 277 M HA -0.055 4.426 4.480 0.002 0.000 0.263 277 M C 1.921 178.159 176.300 -0.104 0.000 1.063 277 M CA 1.777 57.041 55.300 -0.060 0.000 1.110 277 M CB -0.623 31.939 32.600 -0.064 0.000 1.374 277 M HN 0.453 nan 8.290 nan 0.000 0.411 278 L N 0.420 121.471 121.223 -0.286 0.000 1.976 278 L HA -0.179 4.162 4.340 0.002 0.000 0.209 278 L C 1.739 178.555 176.870 -0.089 0.000 1.071 278 L CA 2.051 56.719 54.840 -0.286 0.000 0.746 278 L CB -0.658 41.030 42.059 -0.617 0.000 0.890 278 L HN 0.576 nan 8.230 nan 0.000 0.432 279 E N -0.307 119.842 120.200 -0.084 0.000 2.322 279 E HA -0.068 4.283 4.350 0.002 0.000 0.195 279 E C 0.224 176.826 176.600 0.003 0.000 1.198 279 E CA -0.178 56.211 56.400 -0.018 0.000 1.132 279 E CB -0.128 29.570 29.700 -0.003 0.000 1.213 279 E HN 0.245 nan 8.360 nan 0.000 0.450 280 M N 3.267 122.871 119.600 0.007 0.000 2.080 280 M HA 0.196 4.677 4.480 0.002 0.000 0.350 280 M C -0.745 175.566 176.300 0.017 0.000 1.143 280 M CA -0.286 55.025 55.300 0.018 0.000 1.064 280 M CB 0.831 33.446 32.600 0.024 0.000 1.429 280 M HN 0.155 nan 8.290 nan 0.000 0.418 281 K N 2.922 123.328 120.400 0.011 0.000 2.221 281 K HA 0.423 4.744 4.320 0.002 0.000 0.243 281 K C -0.039 176.560 176.600 -0.002 0.000 0.968 281 K CA -0.798 55.491 56.287 0.003 0.000 0.846 281 K CB 1.277 33.780 32.500 0.005 0.000 1.141 281 K HN 0.638 nan 8.250 nan 0.000 0.434 282 N N 0.359 119.053 118.700 -0.009 0.000 2.522 282 N HA -0.190 4.551 4.740 0.002 0.000 0.281 282 N C -1.689 173.811 175.510 -0.018 0.000 1.267 282 N CA 0.742 53.784 53.050 -0.014 0.000 0.675 282 N CB -0.705 37.777 38.487 -0.009 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.132 125.938 122.820 -0.023 0.000 2.292 283 A HA 0.414 4.735 4.320 0.002 0.000 0.319 283 A C 1.133 178.690 177.584 -0.045 0.000 1.206 283 A CA -0.559 51.458 52.037 -0.032 0.000 0.835 283 A CB 1.216 20.200 19.000 -0.026 0.000 1.164 283 A HN 0.525 nan 8.150 nan 0.000 0.505 284 K N 1.195 121.561 120.400 -0.056 0.000 2.044 284 K HA 0.062 4.383 4.320 0.002 0.000 0.204 284 K C 0.329 176.878 176.600 -0.086 0.000 1.045 284 K CA 1.204 57.453 56.287 -0.064 0.000 0.951 284 K CB 0.013 32.474 32.500 -0.065 0.000 0.738 284 K HN 0.687 nan 8.250 nan 0.000 0.443 285 K N 1.359 121.695 120.400 -0.106 0.000 2.323 285 K HA 0.171 4.492 4.320 0.002 0.000 0.259 285 K C -1.189 175.327 176.600 -0.141 0.000 0.947 285 K CA -0.229 55.971 56.287 -0.145 0.000 0.819 285 K CB 1.431 33.834 32.500 -0.163 0.000 1.109 285 K HN -0.127 nan 8.250 nan 0.000 0.429 286 T N 3.375 117.823 114.554 -0.177 0.000 2.800 286 T HA -0.040 4.311 4.350 0.002 0.000 0.283 286 T C 0.311 174.980 174.700 -0.051 0.000 0.999 286 T CA -0.058 61.970 62.100 -0.120 0.000 1.176 286 T CB -0.990 67.768 68.868 -0.183 0.000 0.973 286 T HN 0.650 nan 8.240 nan 0.000 0.519 287 C N 4.336 123.657 119.300 0.035 0.000 2.493 287 C HA 0.921 5.382 4.460 0.002 0.000 0.326 287 C C -0.099 174.933 174.990 0.070 0.000 1.200 287 C CA -1.443 57.617 59.018 0.069 0.000 1.739 287 C CB 0.004 27.753 27.740 0.016 0.000 2.300 287 C HN 0.964 nan 8.230 nan 0.000 0.500 288 I N -0.750 119.836 120.570 0.026 0.000 2.769 288 I HA 0.695 4.866 4.170 0.002 0.000 0.298 288 I C -0.623 175.441 176.117 -0.088 0.000 1.128 288 I CA -0.395 60.819 61.300 -0.143 0.000 1.031 288 I CB 2.280 39.976 38.000 -0.507 0.000 1.235 288 I HN 0.616 nan 8.210 nan 0.000 0.423 289 T N 5.993 120.492 114.554 -0.092 0.000 2.779 289 T HA 0.647 4.998 4.350 0.002 0.000 0.280 289 T C -0.209 174.474 174.700 -0.029 0.000 0.987 289 T CA -0.281 61.793 62.100 -0.044 0.000 0.966 289 T CB 1.035 69.900 68.868 -0.004 0.000 0.933 289 T HN 0.384 nan 8.240 nan 0.000 0.442 290 I N 3.837 124.389 120.570 -0.029 0.000 2.493 290 I HA 0.537 4.708 4.170 0.002 0.000 0.298 290 I C -0.643 175.467 176.117 -0.012 0.000 0.998 290 I CA -0.990 60.309 61.300 -0.002 0.000 1.137 290 I CB 1.680 39.663 38.000 -0.028 0.000 1.310 290 I HN 0.334 nan 8.210 nan 0.000 0.445 291 L N 6.981 128.210 121.223 0.010 0.000 2.529 291 L HA 0.470 4.811 4.340 0.002 0.000 0.260 291 L C -0.324 176.557 176.870 0.018 0.000 0.997 291 L CA -0.598 54.242 54.840 -0.000 0.000 0.885 291 L CB 1.447 43.496 42.059 -0.016 0.000 1.185 291 L HN 0.452 nan 8.230 nan 0.000 0.442 292 V N -1.578 118.353 119.914 0.028 0.000 3.284 292 V HA 0.754 4.875 4.120 0.002 0.000 0.309 292 V C -0.656 175.477 176.094 0.065 0.000 1.190 292 V CA -0.469 61.855 62.300 0.039 0.000 1.038 292 V CB 2.171 34.009 31.823 0.025 0.000 1.198 292 V HN 0.691 nan 8.190 nan 0.000 0.465 293 D N -1.621 118.811 120.400 0.054 0.000 2.846 293 D HA 0.336 4.977 4.640 0.002 0.000 0.273 293 D C -0.164 176.161 176.300 0.042 0.000 1.145 293 D CA -0.437 53.606 54.000 0.070 0.000 1.091 293 D CB 1.183 42.018 40.800 0.057 0.000 1.364 293 D HN 0.485 nan 8.370 nan 0.000 0.613 294 K N -0.664 119.781 120.400 0.074 0.000 3.426 294 K HA -0.203 4.118 4.320 0.002 0.000 0.315 294 K C 1.125 177.703 176.600 -0.037 0.000 1.293 294 K CA 1.272 57.604 56.287 0.075 0.000 0.955 294 K CB -1.438 31.088 32.500 0.043 0.000 1.238 294 K HN 0.701 nan 8.250 nan 0.000 0.441 295 E N 1.664 121.784 120.200 -0.133 0.000 2.031 295 E HA -0.170 4.181 4.350 0.002 0.000 0.193 295 E C 1.097 177.515 176.600 -0.303 0.000 0.994 295 E CA 1.234 57.476 56.400 -0.265 0.000 0.800 295 E CB 0.189 29.585 29.700 -0.507 0.000 0.752 295 E HN 0.342 nan 8.360 nan 0.000 0.447 296 E N 0.291 120.256 120.200 -0.392 0.000 2.401 296 E HA -0.087 4.264 4.350 0.002 0.000 0.199 296 E C 1.618 177.987 176.600 -0.386 0.000 1.023 296 E CA 0.325 56.497 56.400 -0.380 0.000 0.859 296 E CB 0.203 29.624 29.700 -0.464 0.000 0.780 296 E HN 0.116 nan 8.360 nan 0.000 0.523 297 V N -1.052 118.679 119.914 -0.304 0.000 3.528 297 V HA 0.257 4.378 4.120 0.002 0.000 0.294 297 V C 1.093 177.122 176.094 -0.108 0.000 1.404 297 V CA 0.975 63.133 62.300 -0.236 0.000 1.065 297 V CB 0.719 32.486 31.823 -0.094 0.000 0.904 297 V HN 0.373 nan 8.190 nan 0.000 0.435 298 G N -0.665 108.079 108.800 -0.094 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 0.445 175.322 174.900 -0.038 0.000 1.002 298 G CA 0.212 45.282 45.100 -0.050 0.000 0.723 298 G HN 0.906 nan 8.290 nan 0.000 0.481 299 S N -0.635 115.034 115.700 -0.052 0.000 3.695 299 S HA -0.220 4.251 4.470 0.002 0.000 0.310 299 S C 0.813 175.392 174.600 -0.035 0.000 1.166 299 S CA 1.153 59.321 58.200 -0.054 0.000 0.882 299 S CB -2.374 60.776 63.200 -0.083 0.000 0.949 299 S HN 2.080 nan 8.310 nan 0.000 0.540 300 I N 0.171 120.731 120.570 -0.018 0.000 3.494 300 I HA 0.620 4.791 4.170 0.002 0.000 0.266 300 I C 1.510 177.621 176.117 -0.009 0.000 1.264 300 I CA 0.185 61.478 61.300 -0.011 0.000 1.230 300 I CB -0.528 37.469 38.000 -0.006 0.000 1.420 300 I HN 0.195 nan 8.210 nan 0.000 0.675 301 G N -0.196 108.601 108.800 -0.005 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 0.727 175.631 174.900 0.008 0.000 1.337 301 G CA 0.746 45.847 45.100 0.002 0.000 1.030 301 G HN 1.911 nan 8.290 nan 0.000 0.534 302 A N -2.597 120.233 122.820 0.017 0.000 1.475 302 A HA -0.227 4.094 4.320 0.002 0.000 0.222 302 A C 1.496 179.096 177.584 0.026 0.000 0.487 302 A CA 2.746 54.795 52.037 0.019 0.000 1.107 302 A CB -2.004 17.001 19.000 0.007 0.000 1.460 302 A HN 2.174 nan 8.150 nan 0.000 0.719 303 T N -3.716 110.851 114.554 0.021 0.000 3.672 303 T HA 0.608 4.959 4.350 0.002 0.000 0.296 303 T C 0.822 175.535 174.700 0.022 0.000 0.979 303 T CA 0.873 62.989 62.100 0.027 0.000 1.013 303 T CB 0.280 69.159 68.868 0.019 0.000 1.184 303 T HN 1.988 nan 8.240 nan 0.000 0.477 304 G N 1.188 109.996 108.800 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 0.720 175.601 174.900 -0.030 0.000 1.302 304 G CA 0.051 45.146 45.100 -0.008 0.000 0.685 304 G HN 0.362 nan 8.290 nan 0.000 0.914 305 M N 2.055 121.635 119.600 -0.033 0.000 2.383 305 M HA 0.277 4.758 4.480 0.002 0.000 0.247 305 M C 0.801 177.095 176.300 -0.011 0.000 1.117 305 M CA -0.046 55.222 55.300 -0.055 0.000 0.995 305 M CB 0.159 32.719 32.600 -0.068 0.000 1.480 305 M HN 0.331 nan 8.290 nan 0.000 0.485 306 Q N 0.064 119.879 119.800 0.025 0.000 2.839 306 Q HA 0.032 4.373 4.340 0.002 0.000 0.229 306 Q C 0.593 176.666 176.000 0.122 0.000 1.140 306 Q CA 0.584 56.425 55.803 0.063 0.000 1.077 306 Q CB -0.369 28.412 28.738 0.072 0.000 1.335 306 Q HN 0.117 nan 8.270 nan 0.000 0.610 307 S N -0.898 114.899 115.700 0.161 0.000 2.556 307 S HA 0.008 4.479 4.470 0.002 0.000 0.216 307 S C 1.159 175.934 174.600 0.293 0.000 0.970 307 S CA -0.136 58.229 58.200 0.275 0.000 0.912 307 S CB 0.021 63.393 63.200 0.286 0.000 0.790 307 S HN 0.529 nan 8.310 nan 0.000 0.504 308 K N 1.608 122.136 120.400 0.214 0.000 2.207 308 K HA -0.204 4.117 4.320 0.002 0.000 0.208 308 K C 1.520 178.265 176.600 0.242 0.000 1.046 308 K CA 1.532 57.933 56.287 0.189 0.000 0.929 308 K CB -0.391 32.203 32.500 0.158 0.000 0.720 308 K HN 0.503 nan 8.250 nan 0.000 0.463 309 F N -0.086 119.951 119.950 0.145 0.000 2.220 309 F HA -0.046 4.482 4.527 0.002 0.000 0.290 309 F C 2.047 177.945 175.800 0.163 0.000 1.080 309 F CA 0.614 58.697 58.000 0.139 0.000 1.318 309 F CB -0.595 38.467 39.000 0.103 0.000 1.063 309 F HN -0.020 nan 8.300 nan 0.000 0.498 310 F N 2.564 122.662 119.950 0.247 0.000 2.000 310 F HA -0.197 4.331 4.527 0.002 0.000 0.296 310 F C 1.793 177.557 175.800 -0.060 0.000 1.159 310 F CA 1.963 60.013 58.000 0.083 0.000 1.183 310 F CB -1.224 37.924 39.000 0.246 0.000 0.959 310 F HN 0.231 nan 8.300 nan 0.000 0.490 311 E N 0.271 120.484 120.200 0.021 0.000 2.614 311 E HA 0.037 4.387 4.350 0.002 0.000 0.321 311 E C 0.422 176.966 176.600 -0.093 0.000 1.354 311 E CA 0.291 56.618 56.400 -0.122 0.000 1.469 311 E CB -0.740 28.974 29.700 0.023 0.000 1.197 311 E HN 0.497 nan 8.360 nan 0.000 0.497 312 N N 0.554 119.151 118.700 -0.171 0.000 2.223 312 N HA -0.076 4.665 4.740 0.002 0.000 0.309 312 N C 0.835 176.222 175.510 -0.206 0.000 0.844 312 N CA 0.663 53.633 53.050 -0.133 0.000 0.672 312 N CB 0.001 38.478 38.487 -0.017 0.000 2.157 312 N HN 0.182 nan 8.380 nan 0.000 0.984 313 T N 0.929 115.310 114.554 -0.288 0.000 2.915 313 T HA 0.023 4.374 4.350 0.002 0.000 0.269 313 T C 1.882 176.456 174.700 -0.210 0.000 1.071 313 T CA 1.358 63.313 62.100 -0.241 0.000 1.132 313 T CB 0.183 68.715 68.868 -0.559 0.000 0.878 313 T HN 0.028 nan 8.240 nan 0.000 0.479 314 V N 1.656 121.405 119.914 -0.275 0.000 2.302 314 V HA -0.023 4.098 4.120 0.002 0.000 0.243 314 V C 2.910 178.896 176.094 -0.181 0.000 1.036 314 V CA 1.422 63.584 62.300 -0.229 0.000 1.020 314 V CB -1.245 30.393 31.823 -0.307 0.000 0.657 314 V HN 0.470 nan 8.190 nan 0.000 0.453 315 A N -0.582 122.128 122.820 -0.184 0.000 2.139 315 A HA -0.313 4.008 4.320 0.002 0.000 0.221 315 A C 2.091 179.565 177.584 -0.182 0.000 1.159 315 A CA 2.139 54.083 52.037 -0.155 0.000 0.662 315 A CB -0.506 18.414 19.000 -0.134 0.000 0.796 315 A HN 0.642 nan 8.150 nan 0.000 0.463 316 D N -0.879 119.379 120.400 -0.237 0.000 2.323 316 D HA 0.051 4.692 4.640 0.002 0.000 0.218 316 D C 1.784 177.979 176.300 -0.175 0.000 0.973 316 D CA 0.331 54.152 54.000 -0.298 0.000 0.890 316 D CB 0.065 40.502 40.800 -0.603 0.000 1.011 316 D HN 0.440 nan 8.370 nan 0.000 0.499 317 I N 1.287 121.790 120.570 -0.113 0.000 2.567 317 I HA -0.211 3.960 4.170 0.002 0.000 0.257 317 I C 2.570 178.651 176.117 -0.059 0.000 1.184 317 I CA 0.420 61.694 61.300 -0.043 0.000 1.451 317 I CB -0.114 37.881 38.000 -0.008 0.000 1.089 317 I HN 0.117 nan 8.210 nan 0.000 0.441 318 M N 0.002 119.552 119.600 -0.085 0.000 2.149 318 M HA -0.143 4.338 4.480 0.002 0.000 0.261 318 M C 1.210 177.469 176.300 -0.068 0.000 1.064 318 M CA 1.475 56.731 55.300 -0.074 0.000 1.102 318 M CB 0.127 32.677 32.600 -0.083 0.000 1.369 318 M HN 0.077 nan 8.290 nan 0.000 0.408 326 E N -0.058 120.122 120.200 -0.034 0.000 2.872 326 E HA 0.196 4.547 4.350 0.002 0.000 0.221 326 E C 0.272 176.851 176.600 -0.035 0.000 1.119 326 E CA -0.480 55.898 56.400 -0.037 0.000 1.048 326 E CB 0.486 30.165 29.700 -0.036 0.000 2.574 326 E HN -0.074 nan 8.360 nan 0.000 0.568 327 L N 3.205 124.411 121.223 -0.029 0.000 2.685 327 L HA -0.183 4.158 4.340 0.002 0.000 0.305 327 L C 1.577 178.439 176.870 -0.013 0.000 1.258 327 L CA 0.779 55.607 54.840 -0.020 0.000 0.876 327 L CB -0.003 42.046 42.059 -0.016 0.000 1.124 327 L HN 0.489 nan 8.230 nan 0.000 0.507 328 K N 3.123 123.520 120.400 -0.005 0.000 2.037 328 K HA -0.324 3.997 4.320 0.002 0.000 0.229 328 K C 1.668 178.287 176.600 0.031 0.000 1.040 328 K CA 2.797 59.091 56.287 0.013 0.000 0.981 328 K CB -0.612 31.914 32.500 0.042 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.125 117.120 121.223 0.036 0.000 4.252 329 L HA -0.437 3.904 4.340 0.002 0.000 0.370 329 L C 0.888 177.810 176.870 0.086 0.000 0.743 329 L CA 3.307 58.179 54.840 0.053 0.000 2.767 329 L CB -1.026 41.069 42.059 0.061 0.000 0.809 329 L HN 0.355 nan 8.230 nan 0.000 0.696 330 R N -1.483 119.078 120.500 0.102 0.000 1.384 330 R HA -0.315 4.026 4.340 0.002 0.000 0.053 330 R C 1.623 178.028 176.300 0.176 0.000 0.951 330 R CA 2.426 58.609 56.100 0.138 0.000 1.970 330 R CB -2.169 28.202 30.300 0.118 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.048 121.553 120.400 0.176 0.000 2.184 331 K HA -0.167 4.154 4.320 0.002 0.000 0.210 331 K C 2.040 178.799 176.600 0.264 0.000 1.048 331 K CA 2.438 58.868 56.287 0.238 0.000 0.931 331 K CB -0.718 31.929 32.500 0.246 0.000 0.718 331 K HN 0.574 nan 8.250 nan 0.000 0.465 332 A N 0.530 123.500 122.820 0.251 0.000 1.881 332 A HA -0.260 4.061 4.320 0.002 0.000 0.219 332 A C 2.182 179.983 177.584 0.362 0.000 1.215 332 A CA 2.237 54.468 52.037 0.324 0.000 0.648 332 A CB -0.836 18.364 19.000 0.334 0.000 0.832 332 A HN 0.271 nan 8.150 nan 0.000 0.455 333 L N -3.119 118.217 121.223 0.189 0.000 2.095 333 L HA -0.089 4.252 4.340 0.002 0.000 0.204 333 L C 2.566 179.544 176.870 0.181 0.000 1.080 333 L CA 1.384 56.270 54.840 0.077 0.000 0.759 333 L CB -0.713 41.243 42.059 -0.172 0.000 0.914 333 L HN 0.532 nan 8.230 nan 0.000 0.439 334 Y N 1.482 121.854 120.300 0.120 0.000 2.241 334 Y HA -0.242 4.309 4.550 0.002 0.000 0.286 334 Y C 1.909 177.861 175.900 0.087 0.000 1.166 334 Y CA 1.513 59.684 58.100 0.119 0.000 1.203 334 Y CB -0.174 38.355 38.460 0.115 0.000 0.977 334 Y HN 0.226 nan 8.280 nan 0.000 0.529 335 N N 0.283 119.060 118.700 0.127 0.000 2.295 335 N HA 0.075 4.816 4.740 0.002 0.000 0.221 335 N C -0.398 175.122 175.510 0.018 0.000 1.129 335 N CA 0.275 53.336 53.050 0.018 0.000 0.836 335 N CB 0.291 38.815 38.487 0.062 0.000 1.040 335 N HN 0.097 nan 8.380 nan 0.000 0.494 336 S N 0.365 116.097 115.700 0.052 0.000 2.713 336 S HA 0.382 4.853 4.470 0.002 0.000 0.283 336 S C 0.102 174.705 174.600 0.005 0.000 1.161 336 S CA -0.608 57.653 58.200 0.101 0.000 0.999 336 S CB 1.825 65.155 63.200 0.217 0.000 1.039 336 S HN 0.127 nan 8.310 nan 0.000 0.548 337 E N 0.933 121.170 120.200 0.062 0.000 2.224 337 E HA 0.437 4.787 4.350 0.002 0.000 0.265 337 E C -0.944 175.809 176.600 0.254 0.000 0.878 337 E CA -0.235 56.217 56.400 0.087 0.000 0.759 337 E CB 2.094 31.948 29.700 0.257 0.000 1.164 337 E HN 0.456 nan 8.360 nan 0.000 0.414 338 M N 3.125 122.820 119.600 0.158 0.000 2.724 338 M HA 0.466 4.947 4.480 0.002 0.000 0.310 338 M C -1.502 174.856 176.300 0.098 0.000 1.217 338 M CA -0.916 54.471 55.300 0.145 0.000 0.894 338 M CB 1.246 33.847 32.600 0.001 0.000 1.719 338 M HN 0.463 nan 8.290 nan 0.000 0.479 339 L N 2.333 123.521 121.223 -0.059 0.000 2.678 339 L HA 0.328 4.669 4.340 0.002 0.000 0.250 339 L C -0.556 176.175 176.870 -0.232 0.000 1.455 339 L CA 0.187 54.883 54.840 -0.240 0.000 0.823 339 L CB 0.863 42.592 42.059 -0.550 0.000 1.107 339 L HN 0.752 nan 8.230 nan 0.000 0.514 340 S N 0.758 116.369 115.700 -0.148 0.000 2.507 340 S HA 0.263 4.734 4.470 0.002 0.000 0.299 340 S C 0.494 175.015 174.600 -0.132 0.000 1.214 340 S CA 0.040 58.159 58.200 -0.135 0.000 1.137 340 S CB -0.175 62.964 63.200 -0.102 0.000 1.009 340 S HN 0.598 nan 8.310 nan 0.000 0.512 341 S N 3.741 119.360 115.700 -0.135 0.000 2.593 341 S HA 0.765 5.236 4.470 0.002 0.000 0.297 341 S C -0.988 173.588 174.600 -0.040 0.000 1.112 341 S CA -0.806 57.345 58.200 -0.082 0.000 1.043 341 S CB 1.821 65.020 63.200 -0.002 0.000 1.054 341 S HN 0.703 nan 8.310 nan 0.000 0.516 342 D N 0.210 120.596 120.400 -0.024 0.000 2.745 342 D HA 0.270 4.911 4.640 0.002 0.000 0.221 342 D C -0.294 176.002 176.300 -0.006 0.000 1.237 342 D CA -0.526 53.473 54.000 -0.002 0.000 0.781 342 D CB 1.877 42.715 40.800 0.064 0.000 1.575 342 D HN 0.716 nan 8.370 nan 0.000 0.482 343 V N 0.865 120.776 119.914 -0.005 0.000 3.061 343 V HA 0.535 4.656 4.120 0.002 0.000 0.306 343 V C 0.296 176.379 176.094 -0.019 0.000 1.118 343 V CA 0.014 62.307 62.300 -0.011 0.000 1.231 343 V CB 0.533 32.349 31.823 -0.010 0.000 0.956 343 V HN 0.462 nan 8.190 nan 0.000 0.499 344 S N 1.619 117.303 115.700 -0.027 0.000 2.677 344 S HA 0.836 5.307 4.470 0.002 0.000 0.304 344 S C 0.011 174.583 174.600 -0.047 0.000 1.108 344 S CA -0.205 57.973 58.200 -0.037 0.000 0.944 344 S CB 1.737 64.920 63.200 -0.029 0.000 1.127 344 S HN 1.491 nan 8.310 nan 0.000 0.511 345 A N 1.121 123.905 122.820 -0.060 0.000 2.347 345 A HA 0.666 4.987 4.320 0.002 0.000 0.287 345 A C 0.309 177.852 177.584 -0.068 0.000 1.199 345 A CA -0.472 51.521 52.037 -0.073 0.000 0.851 345 A CB -0.475 18.472 19.000 -0.089 0.000 1.118 345 A HN 0.964 nan 8.150 nan 0.000 0.525 346 A N 2.470 125.252 122.820 -0.064 0.000 2.340 346 A HA 0.540 4.861 4.320 0.002 0.000 0.268 346 A C -0.080 177.446 177.584 -0.098 0.000 1.100 346 A CA -0.483 51.515 52.037 -0.065 0.000 0.803 346 A CB -0.011 18.979 19.000 -0.017 0.000 1.043 346 A HN 1.074 nan 8.150 nan 0.000 0.488 347 F N 2.312 122.053 119.950 -0.348 0.000 2.590 347 F HA 0.102 4.631 4.527 0.002 0.000 0.389 347 F C 0.347 176.053 175.800 -0.157 0.000 1.049 347 F CA 0.501 58.287 58.000 -0.356 0.000 1.199 347 F CB 0.348 38.876 39.000 -0.786 0.000 1.058 347 F HN 0.573 nan 8.300 nan 0.000 0.556 348 D N 9.112 129.154 120.400 -0.596 0.000 2.280 348 D HA 0.208 4.849 4.640 0.002 0.000 0.236 348 D C -1.727 174.308 176.300 -0.442 0.000 1.082 348 D CA -2.213 51.598 54.000 -0.315 0.000 0.834 348 D CB 1.856 42.577 40.800 -0.133 0.000 1.100 348 D HN 0.299 nan 8.370 nan 0.000 0.486 349 P HA -0.072 nan 4.420 nan 0.000 0.231 349 P C 0.573 177.817 177.300 -0.093 0.000 1.158 349 P CA 0.455 63.564 63.100 0.015 0.000 0.763 349 P CB 0.634 32.417 31.700 0.138 0.000 0.805 350 N N -0.914 117.689 118.700 -0.161 0.000 2.409 350 N HA -0.024 4.717 4.740 0.002 0.000 0.174 350 N C -0.151 174.948 175.510 -0.685 0.000 1.037 350 N CA 0.772 53.602 53.050 -0.367 0.000 0.898 350 N CB 0.086 38.373 38.487 -0.332 0.000 1.010 350 N HN 0.289 nan 8.380 nan 0.000 0.445 351 Y N 0.246 120.435 120.300 -0.186 0.000 2.628 351 Y HA 0.323 4.873 4.550 0.000 0.000 0.354 351 Y C -1.787 173.940 175.900 -0.289 0.000 1.061 351 Y CA -1.596 56.398 58.100 -0.176 0.000 1.251 351 Y CB 1.696 40.067 38.460 -0.148 0.000 1.098 351 Y HN -0.021 nan 8.280 nan 0.000 0.626 352 P HA -0.059 nan 4.420 nan 0.000 0.220 352 P C 0.419 177.762 177.300 0.071 0.000 1.154 352 P CA 1.074 64.115 63.100 -0.097 0.000 0.830 352 P CB 0.596 32.407 31.700 0.185 0.000 0.803 353 N N 0.253 118.993 118.700 0.066 0.000 2.635 353 N HA -0.062 4.679 4.740 0.002 0.000 0.191 353 N C 1.567 177.113 175.510 0.060 0.000 1.155 353 N CA 0.362 53.457 53.050 0.075 0.000 0.927 353 N CB -0.408 38.115 38.487 0.060 0.000 0.976 353 N HN 0.106 nan 8.380 nan 0.000 0.448 354 V N -0.242 119.694 119.914 0.037 0.000 3.354 354 V HA 0.199 4.320 4.120 0.002 0.000 0.258 354 V C 0.603 176.712 176.094 0.025 0.000 1.159 354 V CA 0.589 62.898 62.300 0.015 0.000 1.125 354 V CB 0.101 31.911 31.823 -0.022 0.000 0.774 354 V HN 0.110 nan 8.190 nan 0.000 0.464 355 M N -0.682 118.959 119.600 0.068 0.000 2.662 355 M HA 0.401 4.882 4.480 0.002 0.000 0.310 355 M C 0.507 176.909 176.300 0.169 0.000 1.204 355 M CA -0.336 55.035 55.300 0.118 0.000 0.891 355 M CB 1.933 34.625 32.600 0.154 0.000 1.732 355 M HN -0.193 nan 8.290 nan 0.000 0.467 356 E N 1.071 121.349 120.200 0.130 0.000 2.485 356 E HA -0.068 4.283 4.350 0.002 0.000 0.194 356 E C 0.343 177.007 176.600 0.107 0.000 1.098 356 E CA 0.394 56.859 56.400 0.108 0.000 0.878 356 E CB 0.196 29.944 29.700 0.080 0.000 0.939 356 E HN 0.646 nan 8.360 nan 0.000 0.503 357 K N -0.054 120.434 120.400 0.147 0.000 11.088 357 K HA -0.283 4.038 4.320 0.002 0.000 0.518 357 K C 0.075 176.720 176.600 0.075 0.000 0.411 357 K CA 2.158 58.465 56.287 0.033 0.000 1.873 357 K CB -0.924 31.577 32.500 0.001 0.000 0.794 357 K HN 0.127 nan 8.250 nan 0.000 1.246 358 R N 1.142 121.663 120.500 0.035 0.000 2.641 358 R HA 0.216 4.557 4.340 0.002 0.000 0.269 358 R C 0.078 176.395 176.300 0.029 0.000 1.074 358 R CA 0.616 56.722 56.100 0.011 0.000 1.133 358 R CB 0.134 30.436 30.300 0.003 0.000 1.029 358 R HN 0.587 nan 8.270 nan 0.000 0.488 359 N N -0.004 118.689 118.700 -0.010 0.000 2.776 359 N HA -0.156 4.585 4.740 0.002 0.000 0.249 359 N C -1.370 174.148 175.510 0.013 0.000 1.111 359 N CA 1.105 54.154 53.050 -0.001 0.000 0.711 359 N CB -0.776 37.732 38.487 0.035 0.000 1.065 359 N HN 0.451 nan 8.380 nan 0.000 0.556 360 S N -0.485 115.234 115.700 0.032 0.000 2.541 360 S HA 0.695 5.166 4.470 0.002 0.000 0.280 360 S C -0.010 174.586 174.600 -0.007 0.000 1.112 360 S CA -0.470 57.734 58.200 0.008 0.000 0.925 360 S CB 2.492 65.699 63.200 0.011 0.000 1.067 360 S HN 0.439 nan 8.310 nan 0.000 0.479 361 A N 2.058 124.849 122.820 -0.048 0.000 2.440 361 A HA 0.628 4.949 4.320 0.002 0.000 0.251 361 A C -1.276 176.249 177.584 -0.098 0.000 1.089 361 A CA 0.140 52.177 52.037 -0.000 0.000 0.779 361 A CB -0.143 18.860 19.000 0.004 0.000 1.022 361 A HN 0.688 nan 8.150 nan 0.000 0.492 362 Y N 0.700 121.009 120.300 0.015 0.000 2.429 362 Y HA 0.393 4.945 4.550 0.002 0.000 0.342 362 Y C 0.276 176.222 175.900 0.077 0.000 1.004 362 Y CA -0.681 57.453 58.100 0.057 0.000 1.075 362 Y CB 1.766 40.230 38.460 0.007 0.000 1.214 362 Y HN 0.591 nan 8.280 nan 0.000 0.455 363 L N 3.243 124.604 121.223 0.229 0.000 2.742 363 L HA 0.169 4.510 4.340 0.002 0.000 0.275 363 L C 0.956 177.971 176.870 0.241 0.000 1.141 363 L CA 1.368 56.329 54.840 0.202 0.000 0.987 363 L CB -0.538 41.638 42.059 0.195 0.000 1.319 363 L HN 1.063 nan 8.230 nan 0.000 0.478 364 G N 2.589 111.508 108.800 0.199 0.000 2.168 364 G HA2 -0.235 3.726 3.960 0.002 0.000 0.197 364 G HA3 -0.235 3.726 3.960 0.002 0.000 0.197 364 G C 0.686 175.647 174.900 0.102 0.000 0.997 364 G CA -0.208 45.009 45.100 0.195 0.000 0.658 364 G HN 0.577 nan 8.290 nan 0.000 0.513 365 K N 0.901 121.363 120.400 0.102 0.000 2.577 365 K HA 0.470 4.791 4.320 0.002 0.000 0.210 365 K C 1.290 177.906 176.600 0.026 0.000 1.048 365 K CA 0.463 56.783 56.287 0.054 0.000 1.188 365 K CB 0.307 32.856 32.500 0.082 0.000 0.910 365 K HN 1.351 nan 8.250 nan 0.000 0.483 366 G N 1.680 110.483 108.800 0.006 0.000 2.582 366 G HA2 -0.239 3.722 3.960 0.002 0.000 0.222 366 G HA3 -0.239 3.722 3.960 0.002 0.000 0.222 366 G C -0.622 174.319 174.900 0.068 0.000 1.311 366 G CA -0.810 44.300 45.100 0.016 0.000 0.915 366 G HN 0.241 nan 8.290 nan 0.000 0.528 367 I N 0.063 120.702 120.570 0.114 0.000 2.638 367 I HA 0.475 4.646 4.170 0.002 0.000 0.286 367 I C 0.743 176.998 176.117 0.231 0.000 1.088 367 I CA -0.745 60.619 61.300 0.107 0.000 1.397 367 I CB 0.802 38.847 38.000 0.075 0.000 1.414 367 I HN 0.477 nan 8.210 nan 0.000 0.566 368 V N 7.321 127.299 119.914 0.108 0.000 2.539 368 V HA 0.350 4.471 4.120 0.002 0.000 0.292 368 V C -0.557 175.561 176.094 0.040 0.000 1.045 368 V CA -0.351 62.036 62.300 0.144 0.000 0.945 368 V CB 1.330 33.184 31.823 0.051 0.000 0.993 368 V HN 0.435 nan 8.190 nan 0.000 0.464 369 F N 2.775 122.773 119.950 0.080 0.000 2.507 369 F HA 0.536 5.063 4.527 0.001 0.000 0.325 369 F C 0.313 176.106 175.800 -0.011 0.000 1.116 369 F CA -0.663 57.352 58.000 0.026 0.000 0.930 369 F CB 1.952 40.963 39.000 0.019 0.000 1.146 369 F HN 0.403 nan 8.300 nan 0.000 0.447 370 N N 4.027 122.761 118.700 0.056 0.000 2.569 370 N HA 0.141 4.882 4.740 0.002 0.000 0.254 370 N C 0.686 176.175 175.510 -0.035 0.000 1.004 370 N CA -0.417 52.610 53.050 -0.038 0.000 0.904 370 N CB 2.132 40.578 38.487 -0.069 0.000 1.165 370 N HN 0.678 nan 8.380 nan 0.000 0.513 371 K N 2.044 122.396 120.400 -0.081 0.000 2.032 371 K HA -0.146 4.175 4.320 0.002 0.000 0.209 371 K C -0.106 176.536 176.600 0.070 0.000 1.048 371 K CA 1.628 57.926 56.287 0.018 0.000 0.927 371 K CB 0.134 32.670 32.500 0.061 0.000 0.712 371 K HN 0.613 nan 8.250 nan 0.000 0.441 372 Y N -2.062 118.277 120.300 0.065 0.000 2.605 372 Y HA 0.536 5.086 4.550 0.001 0.000 0.343 372 Y C -1.240 174.683 175.900 0.039 0.000 1.036 372 Y CA -1.067 57.061 58.100 0.046 0.000 1.065 372 Y CB 1.793 40.274 38.460 0.036 0.000 1.288 372 Y HN -0.062 nan 8.280 nan 0.000 0.481 373 T N -0.782 113.908 114.554 0.227 0.000 3.424 373 T HA 0.606 4.957 4.350 0.002 0.000 0.293 373 T C -0.349 174.422 174.700 0.120 0.000 0.788 373 T CA -0.177 62.004 62.100 0.135 0.000 1.337 373 T CB 0.103 69.001 68.868 0.050 0.000 0.948 373 T HN 1.339 nan 8.240 nan 0.000 0.534 374 G N 1.235 110.115 108.800 0.134 0.000 3.302 374 G HA2 0.819 4.780 3.960 0.002 0.000 0.170 374 G HA3 0.819 4.780 3.960 0.002 0.000 0.170 374 G C -0.405 174.520 174.900 0.042 0.000 1.119 374 G CA -0.375 44.762 45.100 0.061 0.000 0.826 374 G HN 0.581 nan 8.290 nan 0.000 0.646 375 S N -1.135 114.575 115.700 0.016 0.000 4.333 375 S HA 0.375 4.845 4.470 0.002 0.000 0.203 375 S C 0.081 174.681 174.600 0.000 0.000 1.107 375 S CA -0.696 57.508 58.200 0.007 0.000 1.753 375 S CB 0.188 63.384 63.200 -0.006 0.000 1.009 375 S HN 0.247 nan 8.310 nan 0.000 0.779 376 R N 2.328 122.822 120.500 -0.010 0.000 2.808 376 R HA 0.258 4.599 4.340 0.002 0.000 0.248 376 R C 0.493 176.776 176.300 -0.028 0.000 1.539 376 R CA 0.711 56.801 56.100 -0.015 0.000 1.071 376 R CB -1.163 29.127 30.300 -0.016 0.000 1.172 376 R HN 0.949 nan 8.270 nan 0.000 0.579 377 G N 2.088 110.867 108.800 -0.034 0.000 2.325 377 G HA2 -0.307 3.654 3.960 0.002 0.000 0.248 377 G HA3 -0.307 3.654 3.960 0.002 0.000 0.248 377 G C 0.271 175.120 174.900 -0.084 0.000 1.108 377 G CA 0.056 45.118 45.100 -0.062 0.000 0.881 377 G HN 0.682 nan 8.290 nan 0.000 0.494 378 K N -1.908 118.445 120.400 -0.077 0.000 3.274 378 K HA -0.223 4.098 4.320 0.002 0.000 0.300 378 K C 0.898 177.472 176.600 -0.044 0.000 1.230 378 K CA 0.992 57.237 56.287 -0.070 0.000 0.884 378 K CB -1.631 30.759 32.500 -0.185 0.000 1.242 378 K HN 1.252 nan 8.250 nan 0.000 0.467 379 S N 0.531 116.205 115.700 -0.044 0.000 2.537 379 S HA 0.331 4.802 4.470 0.002 0.000 0.286 379 S C 0.996 175.558 174.600 -0.064 0.000 1.299 379 S CA 0.856 59.023 58.200 -0.054 0.000 1.067 379 S CB 0.563 63.734 63.200 -0.048 0.000 0.864 379 S HN 0.759 nan 8.310 nan 0.000 0.494 380 G N 3.494 112.230 108.800 -0.106 0.000 2.387 380 G HA2 -0.114 3.846 3.960 0.002 0.000 0.270 380 G HA3 -0.114 3.846 3.960 0.002 0.000 0.270 380 G C 0.160 174.963 174.900 -0.161 0.000 0.957 380 G CA 0.061 45.055 45.100 -0.176 0.000 1.352 380 G HN 2.106 nan 8.290 nan 0.000 0.457 381 C N 0.105 119.312 119.300 -0.154 0.000 3.224 381 C HA 0.699 5.160 4.460 0.002 0.000 0.348 381 C C -0.133 174.871 174.990 0.023 0.000 1.242 381 C CA -1.171 57.831 59.018 -0.028 0.000 1.180 381 C CB 1.441 29.211 27.740 0.050 0.000 1.458 381 C HN 1.040 nan 8.230 nan 0.000 0.485 382 N N 0.990 119.763 118.700 0.122 0.000 2.514 382 N HA 0.329 5.070 4.740 0.002 0.000 0.277 382 N C -1.334 174.248 175.510 0.119 0.000 1.126 382 N CA 0.423 53.548 53.050 0.124 0.000 0.978 382 N CB 1.324 39.900 38.487 0.149 0.000 1.106 382 N HN 0.894 nan 8.380 nan 0.000 0.461 383 D N 2.004 122.468 120.400 0.106 0.000 2.453 383 D HA 0.384 5.025 4.640 0.002 0.000 0.238 383 D C -0.524 175.849 176.300 0.122 0.000 1.088 383 D CA -0.430 53.652 54.000 0.136 0.000 0.854 383 D CB 1.060 41.926 40.800 0.111 0.000 1.076 383 D HN 0.615 nan 8.370 nan 0.000 0.533 384 A N 4.091 126.996 122.820 0.141 0.000 2.531 384 A HA 0.176 4.497 4.320 0.002 0.000 0.236 384 A C 0.418 178.092 177.584 0.149 0.000 1.062 384 A CA -0.235 51.895 52.037 0.155 0.000 0.760 384 A CB 0.153 19.271 19.000 0.198 0.000 0.995 384 A HN 0.652 nan 8.150 nan 0.000 0.501 385 N N 3.751 122.540 118.700 0.148 0.000 2.520 385 N HA 0.166 4.907 4.740 0.002 0.000 0.273 385 N C -1.652 173.942 175.510 0.139 0.000 1.155 385 N CA -1.387 51.738 53.050 0.125 0.000 0.967 385 N CB 0.960 39.505 38.487 0.097 0.000 1.092 385 N HN 0.436 nan 8.380 nan 0.000 0.457 386 P HA -0.193 nan 4.420 nan 0.000 0.215 386 P C 0.931 178.265 177.300 0.056 0.000 1.153 386 P CA 1.542 64.681 63.100 0.065 0.000 0.853 386 P CB 0.324 32.056 31.700 0.054 0.000 0.788 387 E N -0.277 119.967 120.200 0.074 0.000 2.097 387 E HA -0.244 4.107 4.350 0.002 0.000 0.196 387 E C 2.210 178.874 176.600 0.106 0.000 1.000 387 E CA 1.308 57.751 56.400 0.071 0.000 0.804 387 E CB -1.665 28.079 29.700 0.074 0.000 0.740 387 E HN 0.314 nan 8.360 nan 0.000 0.454 388 Y N 1.767 122.069 120.300 0.004 0.000 2.220 388 Y HA -0.018 4.532 4.550 0.001 0.000 0.291 388 Y C 2.298 178.193 175.900 -0.008 0.000 1.129 388 Y CA 0.791 58.898 58.100 0.013 0.000 1.161 388 Y CB -0.263 38.215 38.460 0.029 0.000 0.997 388 Y HN -0.103 nan 8.280 nan 0.000 0.522 389 I N 0.019 120.547 120.570 -0.070 0.000 2.142 389 I HA -0.354 3.817 4.170 0.002 0.000 0.240 389 I C 2.698 178.632 176.117 -0.305 0.000 1.078 389 I CA 1.335 62.496 61.300 -0.232 0.000 1.343 389 I CB -0.944 36.989 38.000 -0.111 0.000 1.046 389 I HN 0.282 nan 8.210 nan 0.000 0.405 390 A N 0.470 123.185 122.820 -0.174 0.000 1.903 390 A HA -0.264 4.057 4.320 0.002 0.000 0.219 390 A C 2.255 179.725 177.584 -0.189 0.000 1.191 390 A CA 1.856 53.796 52.037 -0.161 0.000 0.638 390 A CB -0.584 18.373 19.000 -0.073 0.000 0.823 390 A HN 0.386 nan 8.150 nan 0.000 0.451 391 E N -0.070 120.035 120.200 -0.159 0.000 2.038 391 E HA -0.191 4.160 4.350 0.002 0.000 0.195 391 E C 2.089 178.564 176.600 -0.208 0.000 1.000 391 E CA 1.314 57.633 56.400 -0.136 0.000 0.803 391 E CB -0.531 29.130 29.700 -0.065 0.000 0.750 391 E HN 0.697 nan 8.360 nan 0.000 0.448 392 L N 0.353 121.364 121.223 -0.353 0.000 2.079 392 L HA -0.220 4.121 4.340 0.002 0.000 0.210 392 L C 2.702 179.293 176.870 -0.464 0.000 1.081 392 L CA 1.263 55.875 54.840 -0.380 0.000 0.752 392 L CB -0.385 41.368 42.059 -0.510 0.000 0.896 392 L HN 0.072 nan 8.230 nan 0.000 0.433 393 R N -0.360 119.804 120.500 -0.560 0.000 2.088 393 R HA -0.203 4.138 4.340 0.002 0.000 0.232 393 R C 2.453 178.587 176.300 -0.276 0.000 1.136 393 R CA 1.694 57.444 56.100 -0.584 0.000 0.926 393 R CB -0.495 29.542 30.300 -0.439 0.000 0.837 393 R HN 0.247 nan 8.270 nan 0.000 0.429 394 R N 1.034 121.428 120.500 -0.176 0.000 2.112 394 R HA -0.212 4.129 4.340 0.002 0.000 0.242 394 R C 2.249 178.511 176.300 -0.065 0.000 1.137 394 R CA 2.034 58.082 56.100 -0.086 0.000 0.944 394 R CB -0.453 29.808 30.300 -0.066 0.000 0.857 394 R HN 0.232 nan 8.270 nan 0.000 0.435 395 I N 0.870 121.394 120.570 -0.076 0.000 2.127 395 I HA -0.303 3.868 4.170 0.002 0.000 0.241 395 I C 1.903 178.011 176.117 -0.015 0.000 1.075 395 I CA 1.240 62.526 61.300 -0.025 0.000 1.334 395 I CB -0.265 37.745 38.000 0.016 0.000 1.040 395 I HN 0.215 nan 8.210 nan 0.000 0.405 396 L N 0.380 121.563 121.223 -0.066 0.000 2.737 396 L HA -0.039 4.302 4.340 0.002 0.000 0.246 396 L C 1.682 178.585 176.870 0.056 0.000 1.153 396 L CA 0.170 55.000 54.840 -0.017 0.000 0.920 396 L CB -0.464 41.527 42.059 -0.113 0.000 1.090 396 L HN 0.185 nan 8.230 nan 0.000 0.430 397 S N -1.383 114.337 115.700 0.033 0.000 2.691 397 S HA -0.001 4.470 4.470 0.002 0.000 0.241 397 S C 1.867 176.490 174.600 0.039 0.000 1.077 397 S CA -0.251 57.986 58.200 0.062 0.000 0.900 397 S CB 0.271 63.498 63.200 0.045 0.000 0.805 397 S HN 0.267 nan 8.310 nan 0.000 0.529 398 K N 1.956 122.370 120.400 0.023 0.000 1.978 398 K HA -0.087 4.234 4.320 0.002 0.000 0.214 398 K C 1.008 177.625 176.600 0.028 0.000 1.049 398 K CA 1.481 57.780 56.287 0.021 0.000 0.939 398 K CB -0.354 32.154 32.500 0.014 0.000 0.721 398 K HN 0.162 nan 8.250 nan 0.000 0.441 399 E N 1.570 121.789 120.200 0.032 0.000 2.526 399 E HA -0.049 4.302 4.350 0.002 0.000 0.198 399 E C 0.860 177.483 176.600 0.039 0.000 1.091 399 E CA 0.326 56.747 56.400 0.035 0.000 0.880 399 E CB -0.183 29.539 29.700 0.037 0.000 0.873 399 E HN 0.437 nan 8.360 nan 0.000 0.527 400 S N -0.831 114.896 115.700 0.045 0.000 3.973 400 S HA -0.303 4.168 4.470 0.002 0.000 0.627 400 S C -0.164 174.477 174.600 0.068 0.000 2.126 400 S CA 0.777 59.008 58.200 0.051 0.000 4.069 400 S CB -0.870 62.356 63.200 0.044 0.000 0.220 400 S HN 0.386 nan 8.310 nan 0.000 0.739 401 V N 0.585 120.528 119.914 0.049 0.000 3.345 401 V HA -0.116 4.005 4.120 0.002 0.000 0.481 401 V C -0.245 175.910 176.094 0.101 0.000 0.682 401 V CA 0.745 63.074 62.300 0.049 0.000 2.024 401 V CB -1.584 30.273 31.823 0.057 0.000 2.475 401 V HN 0.962 nan 8.190 nan 0.000 0.501 402 N N 5.878 124.593 118.700 0.024 0.000 2.499 402 N HA 0.744 5.485 4.740 0.002 0.000 0.281 402 N C -0.333 175.251 175.510 0.124 0.000 1.098 402 N CA -0.302 52.736 53.050 -0.021 0.000 0.979 402 N CB 0.873 39.283 38.487 -0.129 0.000 1.121 402 N HN 0.799 nan 8.380 nan 0.000 0.466 403 W N 0.931 122.249 121.300 0.031 0.000 3.031 403 W HA 0.544 5.205 4.660 0.001 0.000 0.337 403 W C -1.302 175.326 176.519 0.182 0.000 1.187 403 W CA -0.962 56.451 57.345 0.114 0.000 1.166 403 W CB 0.716 30.227 29.460 0.084 0.000 1.437 403 W HN 0.504 nan 8.180 nan 0.000 0.551 404 Q N 0.871 120.944 119.800 0.456 0.000 2.377 404 Q HA 0.523 4.864 4.340 0.002 0.000 0.279 404 Q C -1.710 174.531 176.000 0.402 0.000 1.049 404 Q CA -0.676 55.316 55.803 0.317 0.000 0.825 404 Q CB 2.608 31.408 28.738 0.104 0.000 1.401 404 Q HN 0.382 nan 8.270 nan 0.000 0.404 405 T N 0.413 115.140 114.554 0.289 0.000 2.867 405 T HA 0.813 5.164 4.350 0.002 0.000 0.282 405 T C -1.030 173.703 174.700 0.054 0.000 1.000 405 T CA 0.092 62.334 62.100 0.237 0.000 1.042 405 T CB 1.149 70.175 68.868 0.264 0.000 0.973 405 T HN 0.738 nan 8.240 nan 0.000 0.465 406 A N 3.525 126.367 122.820 0.037 0.000 2.532 406 A HA 0.847 5.168 4.320 0.002 0.000 0.290 406 A C -0.950 176.596 177.584 -0.063 0.000 1.143 406 A CA -0.745 51.284 52.037 -0.014 0.000 0.728 406 A CB 1.668 20.666 19.000 -0.004 0.000 1.317 406 A HN 0.795 nan 8.150 nan 0.000 0.414 407 E N -0.212 119.958 120.200 -0.049 0.000 2.314 407 E HA 0.456 4.807 4.350 0.002 0.000 0.272 407 E C -1.861 174.730 176.600 -0.015 0.000 0.884 407 E CA -0.770 55.595 56.400 -0.057 0.000 0.753 407 E CB 1.883 31.577 29.700 -0.010 0.000 1.213 407 E HN 0.528 nan 8.360 nan 0.000 0.432 408 L N 4.254 125.474 121.223 -0.006 0.000 2.404 408 L HA 0.397 4.738 4.340 0.002 0.000 0.277 408 L C 0.069 176.944 176.870 0.008 0.000 1.184 408 L CA 1.153 55.989 54.840 -0.007 0.000 1.013 408 L CB -0.141 41.910 42.059 -0.013 0.000 1.318 408 L HN 0.688 nan 8.230 nan 0.000 0.435 409 G N 3.683 112.489 108.800 0.009 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 -0.430 174.495 174.900 0.041 0.000 1.337 409 G CA -0.247 44.864 45.100 0.018 0.000 0.861 409 G HN 0.951 nan 8.290 nan 0.000 0.597 410 K N 1.926 122.354 120.400 0.047 0.000 2.320 410 K HA 0.381 4.702 4.320 0.002 0.000 0.273 410 K C 1.681 178.310 176.600 0.048 0.000 1.146 410 K CA -0.199 56.120 56.287 0.054 0.000 1.144 410 K CB 0.346 32.878 32.500 0.054 0.000 0.878 410 K HN 1.316 nan 8.250 nan 0.000 0.458 411 V N 1.793 121.744 119.914 0.062 0.000 0.689 411 V HA -0.450 3.671 4.120 0.002 0.000 0.092 411 V C 0.996 177.113 176.094 0.038 0.000 0.824 411 V CA 2.114 64.448 62.300 0.056 0.000 3.107 411 V CB -0.849 31.000 31.823 0.043 0.000 0.218 411 V HN 0.984 nan 8.190 nan 0.000 0.142 412 D N 0.670 121.085 120.400 0.025 0.000 2.924 412 D HA 0.028 4.669 4.640 0.002 0.000 0.239 412 D C 1.212 177.520 176.300 0.012 0.000 1.198 412 D CA 0.389 54.398 54.000 0.015 0.000 0.958 412 D CB 0.381 41.187 40.800 0.010 0.000 1.169 412 D HN 0.446 nan 8.370 nan 0.000 0.438 413 Q N -0.252 119.556 119.800 0.013 0.000 2.263 413 Q HA 0.203 4.544 4.340 0.002 0.000 0.218 413 Q C 1.091 177.088 176.000 -0.005 0.000 0.992 413 Q CA 0.253 56.058 55.803 0.004 0.000 0.844 413 Q CB -0.372 28.369 28.738 0.005 0.000 1.126 413 Q HN 0.274 nan 8.270 nan 0.000 0.547 414 G N -0.493 108.301 108.800 -0.009 0.000 2.522 414 G HA2 0.527 4.488 3.960 0.002 0.000 0.304 414 G HA3 0.527 4.488 3.960 0.002 0.000 0.304 414 G C -0.377 174.518 174.900 -0.009 0.000 1.210 414 G CA 0.083 45.171 45.100 -0.019 0.000 0.960 414 G HN 0.294 nan 8.290 nan 0.000 0.497 415 G N -1.855 106.936 108.800 -0.015 0.000 2.461 415 G HA2 0.703 4.664 3.960 0.002 0.000 0.329 415 G HA3 0.703 4.664 3.960 0.002 0.000 0.329 415 G C -0.229 174.668 174.900 -0.006 0.000 1.170 415 G CA -0.026 45.070 45.100 -0.007 0.000 0.935 415 G HN 1.056 nan 8.290 nan 0.000 0.492 416 G N -2.285 106.519 108.800 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 -0.596 174.318 174.900 0.023 0.000 1.399 416 G CA -0.263 44.844 45.100 0.013 0.000 0.859 416 G HN 1.667 nan 8.290 nan 0.000 0.479 417 G N -0.088 108.734 108.800 0.037 0.000 2.213 417 G HA2 0.557 4.518 3.960 0.002 0.000 0.249 417 G HA3 0.557 4.518 3.960 0.002 0.000 0.249 417 G C -0.350 174.601 174.900 0.086 0.000 2.618 417 G CA 0.294 45.436 45.100 0.070 0.000 0.788 417 G HN 1.239 nan 8.290 nan 0.000 0.498 418 T N -0.204 114.415 114.554 0.108 0.000 2.927 418 T HA 0.600 4.951 4.350 0.002 0.000 0.281 418 T C 1.658 176.384 174.700 0.043 0.000 0.998 418 T CA -0.459 61.680 62.100 0.065 0.000 1.019 418 T CB 1.499 70.394 68.868 0.045 0.000 1.061 418 T HN 1.136 nan 8.240 nan 0.000 0.518 419 I N -0.840 119.693 120.570 -0.061 0.000 3.620 419 I HA 0.368 4.539 4.170 0.002 0.000 0.305 419 I C 1.853 177.814 176.117 -0.259 0.000 1.243 419 I CA -0.308 60.858 61.300 -0.224 0.000 1.196 419 I CB -0.802 37.095 38.000 -0.172 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.961 124.705 122.820 -0.125 0.000 1.929 420 A HA -0.172 4.149 4.320 0.002 0.000 0.216 420 A C 2.184 179.716 177.584 -0.087 0.000 1.176 420 A CA 1.532 53.519 52.037 -0.083 0.000 0.628 420 A CB -0.873 18.127 19.000 -0.000 0.000 0.816 420 A HN 0.777 nan 8.150 nan 0.000 0.444 421 Y N -0.712 119.558 120.300 -0.048 0.000 2.439 421 Y HA 0.051 4.602 4.550 0.002 0.000 0.292 421 Y C 1.642 177.490 175.900 -0.087 0.000 1.130 421 Y CA 0.701 58.767 58.100 -0.056 0.000 1.254 421 Y CB -0.713 37.721 38.460 -0.044 0.000 1.000 421 Y HN 0.209 nan 8.280 nan 0.000 0.554 422 I N 0.397 120.458 120.570 -0.848 0.000 2.264 422 I HA -0.273 3.898 4.170 0.002 0.000 0.248 422 I C 2.089 177.999 176.117 -0.345 0.000 1.111 422 I CA 1.543 62.463 61.300 -0.632 0.000 1.382 422 I CB -0.261 37.365 38.000 -0.623 0.000 1.060 422 I HN 0.328 nan 8.210 nan 0.000 0.418 423 L N -0.132 120.936 121.223 -0.258 0.000 2.463 423 L HA 0.142 4.483 4.340 0.002 0.000 0.219 423 L C 2.592 179.445 176.870 -0.030 0.000 1.088 423 L CA 0.325 55.085 54.840 -0.134 0.000 0.849 423 L CB -0.262 41.692 42.059 -0.174 0.000 1.012 423 L HN 0.128 nan 8.230 nan 0.000 0.468 424 A N -0.223 122.562 122.820 -0.059 0.000 2.172 424 A HA -0.215 4.106 4.320 0.002 0.000 0.216 424 A C 2.055 179.632 177.584 -0.010 0.000 1.154 424 A CA 1.147 53.177 52.037 -0.011 0.000 0.701 424 A CB -0.401 18.602 19.000 0.005 0.000 0.789 424 A HN 0.437 nan 8.150 nan 0.000 0.465 425 E N -1.298 118.838 120.200 -0.107 0.000 2.331 425 E HA -0.210 4.141 4.350 0.002 0.000 0.199 425 E C 1.050 177.549 176.600 -0.169 0.000 1.008 425 E CA 1.075 57.375 56.400 -0.168 0.000 0.843 425 E CB -0.173 29.346 29.700 -0.301 0.000 0.761 425 E HN 0.861 nan 8.360 nan 0.000 0.507 426 Y N -1.486 118.838 120.300 0.041 0.000 2.490 426 Y HA 0.125 4.676 4.550 0.002 0.000 0.285 426 Y C 1.766 177.781 175.900 0.193 0.000 1.117 426 Y CA 0.433 58.599 58.100 0.109 0.000 1.262 426 Y CB 0.965 39.498 38.460 0.122 0.000 1.043 426 Y HN 0.205 nan 8.280 nan 0.000 0.553 427 G N -0.616 108.322 108.800 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 0.236 175.033 174.900 -0.171 0.000 1.004 427 G CA -0.370 44.794 45.100 0.108 0.000 0.670 427 G HN 0.074 nan 8.290 nan 0.000 0.496 428 M N 0.464 120.029 119.600 -0.059 0.000 2.150 428 M HA 0.244 4.725 4.480 0.002 0.000 0.278 428 M C 0.579 176.743 176.300 -0.227 0.000 1.213 428 M CA 0.647 55.866 55.300 -0.134 0.000 1.147 428 M CB 0.162 32.735 32.600 -0.044 0.000 1.371 428 M HN -0.025 nan 8.290 nan 0.000 0.444 429 Q N 1.829 121.416 119.800 -0.355 0.000 2.509 429 Q HA 0.410 4.750 4.340 0.002 0.000 0.236 429 Q C -1.197 174.401 176.000 -0.670 0.000 1.073 429 Q CA -0.181 55.234 55.803 -0.646 0.000 0.867 429 Q CB 0.646 28.735 28.738 -1.082 0.000 1.181 429 Q HN 0.437 nan 8.270 nan 0.000 0.526 430 V N 2.749 122.502 119.914 -0.268 0.000 2.975 430 V HA 0.667 4.788 4.120 0.002 0.000 0.318 430 V C 0.109 176.270 176.094 0.113 0.000 1.077 430 V CA -0.908 61.358 62.300 -0.057 0.000 1.000 430 V CB 2.289 34.089 31.823 -0.039 0.000 1.066 430 V HN 0.656 nan 8.190 nan 0.000 0.452 431 I N 0.109 120.764 120.570 0.142 0.000 2.828 431 I HA 0.376 4.547 4.170 0.002 0.000 0.295 431 I C -1.587 174.523 176.117 -0.011 0.000 1.459 431 I CA -0.413 60.968 61.300 0.136 0.000 1.015 431 I CB 2.423 40.581 38.000 0.264 0.000 1.345 431 I HN 0.585 nan 8.210 nan 0.000 0.449 432 D N 5.749 126.126 120.400 -0.038 0.000 2.277 432 D HA 0.367 5.008 4.640 0.002 0.000 0.249 432 D C -0.770 175.373 176.300 -0.262 0.000 1.134 432 D CA 0.125 54.060 54.000 -0.108 0.000 0.863 432 D CB 1.387 42.156 40.800 -0.052 0.000 1.143 432 D HN 0.414 nan 8.370 nan 0.000 0.458 433 C N 1.067 120.195 119.300 -0.286 0.000 3.017 433 C HA 0.976 5.437 4.460 0.002 0.000 0.380 433 C C 0.600 175.495 174.990 -0.158 0.000 1.583 433 C CA -0.220 58.567 59.018 -0.385 0.000 1.616 433 C CB 1.465 28.961 27.740 -0.406 0.000 2.145 433 C HN 0.832 nan 8.230 nan 0.000 0.466 434 G N -0.506 108.230 108.800 -0.108 0.000 2.340 434 G HA2 0.330 4.291 3.960 0.002 0.000 0.527 434 G HA3 0.330 4.291 3.960 0.002 0.000 0.527 434 G C -1.546 173.326 174.900 -0.047 0.000 1.381 434 G CA -0.346 44.733 45.100 -0.035 0.000 1.001 434 G HN 0.826 nan 8.290 nan 0.000 0.626 435 V N 0.189 120.086 119.914 -0.028 0.000 2.863 435 V HA 0.745 4.866 4.120 0.002 0.000 0.307 435 V C 1.177 177.269 176.094 -0.003 0.000 1.061 435 V CA 0.004 62.294 62.300 -0.017 0.000 1.024 435 V CB 1.500 33.319 31.823 -0.008 0.000 1.049 435 V HN 1.973 nan 8.190 nan 0.000 0.471 436 A N 3.730 126.558 122.820 0.013 0.000 2.289 436 A HA 0.730 5.051 4.320 0.002 0.000 0.298 436 A C -0.491 177.100 177.584 0.012 0.000 1.208 436 A CA -0.363 51.681 52.037 0.011 0.000 0.845 436 A CB 0.060 19.076 19.000 0.028 0.000 1.125 436 A HN 0.752 nan 8.150 nan 0.000 0.517 437 L N 1.441 122.658 121.223 -0.009 0.000 2.335 437 L HA 0.598 4.939 4.340 0.002 0.000 0.268 437 L C -0.820 176.034 176.870 -0.027 0.000 1.016 437 L CA -1.086 53.747 54.840 -0.012 0.000 0.805 437 L CB 1.526 43.573 42.059 -0.020 0.000 1.311 437 L HN 0.550 nan 8.230 nan 0.000 0.456 438 L N 2.021 123.223 121.223 -0.034 0.000 2.365 438 L HA 0.439 4.780 4.340 0.002 0.000 0.273 438 L C -0.248 176.591 176.870 -0.051 0.000 1.000 438 L CA -0.176 54.635 54.840 -0.049 0.000 0.819 438 L CB 1.307 43.331 42.059 -0.059 0.000 1.284 438 L HN 0.828 nan 8.230 nan 0.000 0.418 442 A N 1.266 124.204 122.820 0.197 0.000 2.282 442 A HA 0.454 4.775 4.320 0.002 0.000 0.319 442 A C -1.739 175.864 177.584 0.032 0.000 1.121 442 A CA -1.501 50.614 52.037 0.129 0.000 0.836 442 A CB 0.871 19.912 19.000 0.068 0.000 1.146 442 A HN -0.069 nan 8.150 nan 0.000 0.494 443 P HA -0.081 nan 4.420 nan 0.000 0.219 443 P C -0.671 176.329 177.300 -0.500 0.000 1.146 443 P CA 1.321 64.098 63.100 -0.538 0.000 0.808 443 P CB 0.100 31.290 31.700 -0.851 0.000 0.779 444 W N 0.030 121.286 121.300 -0.073 0.000 2.587 444 W HA 0.334 4.995 4.660 0.001 0.000 0.324 444 W C -0.208 176.279 176.519 -0.052 0.000 1.008 444 W CA -0.548 56.775 57.345 -0.037 0.000 1.265 444 W CB 1.228 30.657 29.460 -0.052 0.000 1.328 444 W HN -0.255 nan 8.180 nan 0.000 0.432 445 E N 2.786 123.054 120.200 0.113 0.000 2.222 445 E HA 0.691 5.042 4.350 0.002 0.000 0.267 445 E C -0.500 176.111 176.600 0.018 0.000 0.963 445 E CA -0.987 55.434 56.400 0.036 0.000 0.837 445 E CB 2.202 31.900 29.700 -0.003 0.000 1.183 445 E HN 0.269 nan 8.360 nan 0.000 0.403 446 I N 1.139 121.682 120.570 -0.046 0.000 2.603 446 I HA 0.377 4.548 4.170 0.002 0.000 0.300 446 I C -0.429 175.684 176.117 -0.006 0.000 1.017 446 I CA -0.581 60.669 61.300 -0.083 0.000 1.098 446 I CB 1.905 39.745 38.000 -0.266 0.000 1.279 446 I HN 0.534 nan 8.210 nan 0.000 0.437 447 S N 2.115 117.845 115.700 0.051 0.000 2.579 447 S HA 0.451 4.922 4.470 0.002 0.000 0.272 447 S C -0.843 173.847 174.600 0.151 0.000 1.141 447 S CA -0.790 57.462 58.200 0.087 0.000 0.843 447 S CB 1.839 65.089 63.200 0.082 0.000 1.122 447 S HN 0.521 nan 8.310 nan 0.000 0.468 448 S N 0.544 116.341 115.700 0.163 0.000 2.430 448 S HA 0.298 4.769 4.470 0.002 0.000 0.289 448 S C 0.987 175.713 174.600 0.209 0.000 1.143 448 S CA -0.706 57.639 58.200 0.243 0.000 1.067 448 S CB 0.242 63.595 63.200 0.255 0.000 0.964 448 S HN 0.708 nan 8.310 nan 0.000 0.485 449 K N 3.645 124.227 120.400 0.302 0.000 2.074 449 K HA -0.183 4.138 4.320 0.002 0.000 0.209 449 K C 2.271 178.834 176.600 -0.060 0.000 1.048 449 K CA 1.591 58.029 56.287 0.252 0.000 0.926 449 K CB -0.408 32.381 32.500 0.482 0.000 0.713 449 K HN 0.722 nan 8.250 nan 0.000 0.444 450 A N 2.253 124.956 122.820 -0.195 0.000 1.883 450 A HA -0.245 4.076 4.320 0.002 0.000 0.217 450 A C 1.770 179.193 177.584 -0.269 0.000 1.186 450 A CA 2.062 53.717 52.037 -0.636 0.000 0.624 450 A CB -0.495 17.937 19.000 -0.947 0.000 0.822 450 A HN 0.222 nan 8.150 nan 0.000 0.444 451 D N 0.092 120.434 120.400 -0.097 0.000 2.097 451 D HA -0.137 4.504 4.640 0.002 0.000 0.195 451 D C 1.965 178.222 176.300 -0.071 0.000 0.989 451 D CA 1.428 55.397 54.000 -0.052 0.000 0.827 451 D CB -0.454 40.354 40.800 0.014 0.000 0.966 451 D HN 0.546 nan 8.370 nan 0.000 0.456 452 I N 0.435 120.986 120.570 -0.031 0.000 2.087 452 I HA -0.366 3.805 4.170 0.002 0.000 0.240 452 I C 2.472 178.562 176.117 -0.046 0.000 1.054 452 I CA 1.408 62.705 61.300 -0.004 0.000 1.311 452 I CB -0.570 37.479 38.000 0.081 0.000 1.024 452 I HN 0.003 nan 8.210 nan 0.000 0.402 453 Y N 1.866 122.008 120.300 -0.264 0.000 2.030 453 Y HA -0.365 4.185 4.550 0.001 0.000 0.274 453 Y C 2.589 178.347 175.900 -0.237 0.000 1.153 453 Y CA 2.297 60.192 58.100 -0.341 0.000 1.115 453 Y CB -0.654 37.264 38.460 -0.903 0.000 0.969 453 Y HN 0.120 nan 8.280 nan 0.000 0.488 454 E N -0.498 119.545 120.200 -0.261 0.000 2.086 454 E HA -0.219 4.132 4.350 0.002 0.000 0.200 454 E C 2.249 178.688 176.600 -0.269 0.000 1.012 454 E CA 2.494 58.749 56.400 -0.242 0.000 0.812 454 E CB -0.662 28.986 29.700 -0.086 0.000 0.743 454 E HN 0.556 nan 8.360 nan 0.000 0.453 455 T N 0.277 114.669 114.554 -0.269 0.000 2.635 455 T HA -0.241 4.110 4.350 0.002 0.000 0.267 455 T C 1.775 176.086 174.700 -0.647 0.000 1.040 455 T CA 1.786 63.623 62.100 -0.439 0.000 1.156 455 T CB -0.316 68.292 68.868 -0.434 0.000 0.863 455 T HN 0.206 nan 8.240 nan 0.000 0.430 456 K N 0.877 121.004 120.400 -0.454 0.000 2.020 456 K HA -0.205 4.115 4.320 0.002 0.000 0.212 456 K C 2.114 178.578 176.600 -0.226 0.000 1.050 456 K CA 1.802 57.904 56.287 -0.308 0.000 0.929 456 K CB -0.218 32.205 32.500 -0.129 0.000 0.714 456 K HN 0.227 nan 8.250 nan 0.000 0.443 457 N N 0.225 118.748 118.700 -0.295 0.000 2.137 457 N HA -0.147 4.594 4.740 0.002 0.000 0.190 457 N C 1.863 177.321 175.510 -0.088 0.000 1.017 457 N CA 1.436 54.359 53.050 -0.210 0.000 0.859 457 N CB -0.752 37.538 38.487 -0.327 0.000 1.002 457 N HN 0.446 nan 8.380 nan 0.000 0.428 458 G N 0.132 108.858 108.800 -0.123 0.000 2.418 458 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 458 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 458 G C 1.443 176.431 174.900 0.145 0.000 1.158 458 G CA 0.429 45.527 45.100 -0.003 0.000 0.771 458 G HN 0.386 nan 8.290 nan 0.000 0.545 459 Y N 1.748 122.041 120.300 -0.011 0.000 2.109 459 Y HA -0.214 4.337 4.550 0.001 0.000 0.285 459 Y C 3.479 179.444 175.900 0.108 0.000 1.131 459 Y CA 1.084 59.198 58.100 0.024 0.000 1.121 459 Y CB -0.296 38.163 38.460 -0.003 0.000 0.987 459 Y HN 0.351 nan 8.280 nan 0.000 0.495 460 S N 0.885 116.722 115.700 0.229 0.000 2.387 460 S HA -0.251 4.220 4.470 0.002 0.000 0.230 460 S C 1.768 176.453 174.600 0.141 0.000 1.035 460 S CA 0.943 59.229 58.200 0.143 0.000 1.014 460 S CB -0.832 62.408 63.200 0.068 0.000 0.836 460 S HN 0.364 nan 8.310 nan 0.000 0.466 461 A N -0.292 122.613 122.820 0.141 0.000 2.281 461 A HA 0.436 4.757 4.320 0.002 0.000 0.231 461 A C 0.851 178.571 177.584 0.227 0.000 1.317 461 A CA -0.034 52.082 52.037 0.131 0.000 0.959 461 A CB -1.003 18.052 19.000 0.092 0.000 0.900 461 A HN 0.580 nan 8.150 nan 0.000 0.497 462 F N -0.251 119.729 119.950 0.051 0.000 2.775 462 F HA 0.251 4.780 4.527 0.002 0.000 0.313 462 F C 1.130 176.951 175.800 0.035 0.000 1.121 462 F CA -0.609 57.419 58.000 0.048 0.000 1.206 462 F CB 0.109 39.151 39.000 0.072 0.000 1.052 462 F HN 0.256 nan 8.300 nan 0.000 0.524 463 L N -0.581 120.649 121.223 0.013 0.000 2.084 463 L HA 0.284 4.625 4.340 0.002 0.000 0.202 463 L C -0.127 176.678 176.870 -0.109 0.000 1.074 463 L CA 1.058 55.864 54.840 -0.057 0.000 0.757 463 L CB -0.367 41.693 42.059 0.002 0.000 0.918 463 L HN 0.061 nan 8.230 nan 0.000 0.444 464 N N 0.642 119.300 118.700 -0.070 0.000 2.531 464 N HA 0.271 5.012 4.740 0.002 0.000 0.268 464 N C -1.115 174.358 175.510 -0.061 0.000 1.023 464 N CA -0.505 52.502 53.050 -0.072 0.000 0.896 464 N CB 0.704 39.166 38.487 -0.041 0.000 1.233 464 N HN 0.408 nan 8.380 nan 0.000 0.512 465 N N 0.000 118.648 118.700 -0.087 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.017 53.050 -0.056 0.000 0.885 465 N CB 0.000 38.463 38.487 -0.039 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667