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_F 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 0.000 176.855 176.870 -0.025 0.000 1.165 5 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 5 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 6 L N 1.840 123.043 121.223 -0.032 0.000 2.295 6 L HA 0.528 4.869 4.340 0.002 0.000 0.281 6 L C 0.163 176.997 176.870 -0.061 0.000 1.018 6 L CA -0.299 54.521 54.840 -0.033 0.000 0.841 6 L CB 1.022 43.066 42.059 -0.025 0.000 1.218 6 L HN -0.028 nan 8.230 nan 0.000 0.424 7 K N 2.555 122.908 120.400 -0.078 0.000 2.527 7 K HA 0.124 4.445 4.320 0.002 0.000 0.278 7 K C -0.356 176.140 176.600 -0.173 0.000 0.981 7 K CA 0.695 56.885 56.287 -0.161 0.000 1.009 7 K CB 0.416 32.796 32.500 -0.200 0.000 0.895 7 K HN 0.634 nan 8.250 nan 0.000 0.493 8 E N 2.985 123.027 120.200 -0.263 0.000 2.290 8 E HA 0.215 4.566 4.350 0.002 0.000 0.274 8 E C -1.411 174.999 176.600 -0.317 0.000 0.889 8 E CA -0.759 55.530 56.400 -0.185 0.000 0.760 8 E CB 0.701 30.331 29.700 -0.116 0.000 1.206 8 E HN 0.556 nan 8.360 nan 0.000 0.419 9 Y N 2.459 122.635 120.300 -0.207 0.000 2.350 9 Y HA 0.306 4.857 4.550 0.002 0.000 0.340 9 Y C 0.398 176.183 175.900 -0.193 0.000 1.006 9 Y CA -0.267 57.689 58.100 -0.240 0.000 1.166 9 Y CB 1.085 39.402 38.460 -0.239 0.000 1.168 9 Y HN 0.185 nan 8.280 nan 0.000 0.502 10 K N 2.600 122.950 120.400 -0.082 0.000 2.164 10 K HA 0.313 4.634 4.320 0.002 0.000 0.258 10 K C -0.742 175.824 176.600 -0.055 0.000 0.951 10 K CA -1.000 55.244 56.287 -0.072 0.000 0.844 10 K CB 0.854 33.294 32.500 -0.100 0.000 1.099 10 K HN 0.664 nan 8.250 nan 0.000 0.435 11 N N 1.312 120.005 118.700 -0.012 0.000 2.356 11 N HA -0.087 4.654 4.740 0.002 0.000 0.252 11 N C 0.798 176.269 175.510 -0.065 0.000 1.241 11 N CA 0.258 53.331 53.050 0.038 0.000 0.861 11 N CB 0.786 39.364 38.487 0.152 0.000 1.075 11 N HN 0.659 nan 8.380 nan 0.000 0.461 12 A N 2.153 124.873 122.820 -0.167 0.000 1.908 12 A HA -0.140 4.181 4.320 0.002 0.000 0.218 12 A C 0.303 177.442 177.584 -0.742 0.000 1.181 12 A CA 0.993 52.705 52.037 -0.541 0.000 0.627 12 A CB -0.637 18.014 19.000 -0.582 0.000 0.818 12 A HN 0.737 nan 8.150 nan 0.000 0.445 13 W N -0.737 120.487 121.300 -0.126 0.000 1.673 13 W HA 0.333 4.994 4.660 0.001 0.000 0.369 13 W C 1.221 177.729 176.519 -0.017 0.000 1.661 13 W CA 0.334 57.720 57.345 0.068 0.000 1.821 13 W CB 0.056 29.620 29.460 0.172 0.000 1.427 13 W HN 0.481 nan 8.180 nan 0.000 0.755 14 D N -1.301 119.299 120.400 0.334 0.000 4.365 14 D HA -0.387 4.254 4.640 0.002 0.000 0.198 14 D C 1.645 178.019 176.300 0.123 0.000 0.997 14 D CA 2.098 56.202 54.000 0.173 0.000 2.182 14 D CB -1.513 39.349 40.800 0.102 0.000 1.147 14 D HN 0.426 nan 8.370 nan 0.000 0.409 15 K N 1.372 121.786 120.400 0.023 0.000 2.089 15 K HA -0.209 4.112 4.320 0.002 0.000 0.210 15 K C 1.953 178.612 176.600 0.098 0.000 1.048 15 K CA 1.695 57.974 56.287 -0.012 0.000 0.926 15 K CB -0.453 31.962 32.500 -0.142 0.000 0.714 15 K HN 0.327 nan 8.250 nan 0.000 0.448 16 Y N 1.012 121.393 120.300 0.136 0.000 2.285 16 Y HA -0.198 4.353 4.550 0.001 0.000 0.227 16 Y C 1.998 177.989 175.900 0.153 0.000 1.003 16 Y CA 1.328 59.532 58.100 0.174 0.000 1.003 16 Y CB -1.229 37.382 38.460 0.251 0.000 0.994 16 Y HN 0.346 nan 8.280 nan 0.000 0.500 17 D N -1.730 118.905 120.400 0.392 0.000 3.910 17 D HA -0.412 4.229 4.640 0.002 0.000 0.153 17 D C 0.975 177.366 176.300 0.151 0.000 0.802 17 D CA 2.612 56.743 54.000 0.218 0.000 1.009 17 D CB -0.962 39.938 40.800 0.166 0.000 0.453 17 D HN 0.511 nan 8.370 nan 0.000 0.422 18 D N -1.300 119.170 120.400 0.118 0.000 2.921 18 D HA -0.326 4.315 4.640 0.002 0.000 0.202 18 D C 0.857 177.187 176.300 0.050 0.000 1.082 18 D CA 2.324 56.376 54.000 0.087 0.000 1.014 18 D CB -0.336 40.532 40.800 0.114 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.744 117.678 120.400 0.036 0.000 3.507 19 K HA -0.324 3.997 4.320 0.002 0.000 0.287 19 K C 1.406 177.988 176.600 -0.030 0.000 0.922 19 K CA 2.339 58.625 56.287 -0.002 0.000 1.216 19 K CB -1.598 30.902 32.500 0.001 0.000 1.428 19 K HN 0.576 nan 8.250 nan 0.000 0.453 20 Q N -0.025 119.769 119.800 -0.009 0.000 2.103 20 Q HA 0.238 4.579 4.340 0.002 0.000 0.193 20 Q C 1.910 177.875 176.000 -0.057 0.000 0.986 20 Q CA 0.827 56.618 55.803 -0.021 0.000 0.834 20 Q CB -0.128 28.622 28.738 0.020 0.000 0.915 20 Q HN 0.196 nan 8.270 nan 0.000 0.483 21 L N 1.372 122.596 121.223 0.001 0.000 2.040 21 L HA -0.367 3.974 4.340 0.002 0.000 0.228 21 L C 2.495 179.200 176.870 -0.274 0.000 1.092 21 L CA 1.766 56.591 54.840 -0.025 0.000 0.805 21 L CB -0.616 41.537 42.059 0.157 0.000 0.905 21 L HN 0.243 nan 8.230 nan 0.000 0.443 22 K N -0.404 119.827 120.400 -0.281 0.000 1.977 22 K HA -0.284 4.037 4.320 0.002 0.000 0.218 22 K C 2.068 178.182 176.600 -0.809 0.000 1.051 22 K CA 2.083 57.969 56.287 -0.667 0.000 0.953 22 K CB -0.296 32.041 32.500 -0.273 0.000 0.727 22 K HN 0.163 nan 8.250 nan 0.000 0.445 23 E N 0.723 120.679 120.200 -0.406 0.000 2.147 23 E HA -0.175 4.176 4.350 0.002 0.000 0.199 23 E C 1.512 177.933 176.600 -0.298 0.000 1.005 23 E CA 1.092 57.306 56.400 -0.310 0.000 0.810 23 E CB 0.008 29.603 29.700 -0.175 0.000 0.736 23 E HN 0.061 nan 8.360 nan 0.000 0.460 24 V N 0.774 120.528 119.914 -0.266 0.000 3.383 24 V HA -0.123 3.998 4.120 0.002 0.000 0.272 24 V C 1.098 177.113 176.094 -0.131 0.000 1.181 24 V CA 1.653 63.868 62.300 -0.142 0.000 1.171 24 V CB -1.080 30.716 31.823 -0.046 0.000 0.800 24 V HN 0.491 nan 8.190 nan 0.000 0.515 25 F N -2.186 117.545 119.950 -0.365 0.000 2.532 25 F HA 0.503 5.031 4.527 0.002 0.000 0.372 25 F C 1.840 177.539 175.800 -0.167 0.000 0.806 25 F CA 0.243 58.048 58.000 -0.325 0.000 0.992 25 F CB -0.419 38.114 39.000 -0.778 0.000 0.990 25 F HN -0.119 nan 8.300 nan 0.000 0.632 26 A N 1.796 124.056 122.820 -0.933 0.000 1.940 26 A HA -0.107 4.214 4.320 0.002 0.000 0.221 26 A C 1.995 179.486 177.584 -0.156 0.000 1.190 26 A CA 2.718 54.476 52.037 -0.466 0.000 0.647 26 A CB -0.993 17.703 19.000 -0.507 0.000 0.821 26 A HN 0.574 nan 8.150 nan 0.000 0.457 27 L N -2.617 118.497 121.223 -0.181 0.000 2.749 27 L HA 0.218 4.559 4.340 0.002 0.000 0.242 27 L C 2.405 179.260 176.870 -0.025 0.000 1.103 27 L CA 0.272 55.034 54.840 -0.130 0.000 0.906 27 L CB -0.182 41.743 42.059 -0.224 0.000 1.228 27 L HN 0.433 nan 8.230 nan 0.000 0.517 28 G N 0.539 109.338 108.800 -0.001 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 0.981 176.039 174.900 0.264 0.000 1.368 28 G CA 1.089 46.261 45.100 0.121 0.000 0.815 28 G HN 0.178 nan 8.290 nan 0.000 0.649 29 D N 0.018 120.601 120.400 0.306 0.000 2.117 29 D HA -0.054 4.587 4.640 0.002 0.000 0.198 29 D C 1.670 178.166 176.300 0.327 0.000 0.982 29 D CA 0.263 54.470 54.000 0.345 0.000 0.828 29 D CB -0.137 40.865 40.800 0.338 0.000 0.967 29 D HN 0.004 nan 8.370 nan 0.000 0.464 30 R N 0.379 121.055 120.500 0.293 0.000 2.824 30 R HA -0.008 4.333 4.340 0.002 0.000 0.240 30 R C -0.338 176.174 176.300 0.352 0.000 1.548 30 R CA 0.178 56.435 56.100 0.261 0.000 1.119 30 R CB -1.077 29.298 30.300 0.126 0.000 1.189 30 R HN 0.139 nan 8.270 nan 0.000 0.596 31 F N 1.591 121.705 119.950 0.273 0.000 1.759 31 F HA -0.009 4.519 4.527 0.002 0.000 0.251 31 F C 0.592 176.530 175.800 0.230 0.000 1.266 31 F CA 0.119 58.298 58.000 0.298 0.000 1.245 31 F CB -0.215 38.883 39.000 0.164 0.000 2.065 31 F HN 0.144 nan 8.300 nan 0.000 0.108 32 K N 1.518 122.074 120.400 0.261 0.000 1.969 32 K HA -0.111 4.210 4.320 0.002 0.000 0.216 32 K C 1.757 178.208 176.600 -0.249 0.000 1.048 32 K CA 2.195 58.534 56.287 0.086 0.000 0.948 32 K CB -1.085 31.654 32.500 0.398 0.000 0.726 32 K HN 0.526 nan 8.250 nan 0.000 0.442 33 N N -0.306 118.202 118.700 -0.320 0.000 2.013 33 N HA -0.223 4.518 4.740 0.002 0.000 0.195 33 N C 1.862 177.244 175.510 -0.213 0.000 1.051 33 N CA 1.448 54.158 53.050 -0.567 0.000 0.851 33 N CB -0.259 38.138 38.487 -0.151 0.000 1.044 33 N HN 0.125 nan 8.380 nan 0.000 0.422 34 F N 1.633 121.526 119.950 -0.096 0.000 2.167 34 F HA -0.216 4.312 4.527 0.001 0.000 0.301 34 F C 1.994 177.754 175.800 -0.066 0.000 1.066 34 F CA 1.389 59.379 58.000 -0.017 0.000 1.285 34 F CB -0.249 38.802 39.000 0.084 0.000 1.032 34 F HN 0.206 nan 8.300 nan 0.000 0.495 35 I N -1.663 118.726 120.570 -0.301 0.000 3.265 35 I HA -0.102 4.069 4.170 0.002 0.000 0.282 35 I C 2.384 178.318 176.117 -0.306 0.000 1.207 35 I CA 0.724 61.791 61.300 -0.388 0.000 1.449 35 I CB -0.210 37.593 38.000 -0.329 0.000 1.121 35 I HN 0.176 nan 8.210 nan 0.000 0.442 36 S N 2.271 117.773 115.700 -0.331 0.000 2.351 36 S HA -0.198 4.273 4.470 0.002 0.000 0.220 36 S C 1.473 175.943 174.600 -0.216 0.000 1.035 36 S CA 1.950 59.972 58.200 -0.296 0.000 1.031 36 S CB -0.470 62.427 63.200 -0.505 0.000 0.928 36 S HN 0.662 nan 8.310 nan 0.000 0.433 37 N N 0.554 119.121 118.700 -0.221 0.000 2.542 37 N HA 0.053 4.794 4.740 0.002 0.000 0.234 37 N C 0.645 176.073 175.510 -0.137 0.000 1.257 37 N CA 0.375 53.334 53.050 -0.152 0.000 0.883 37 N CB -0.812 37.592 38.487 -0.139 0.000 1.197 37 N HN 0.446 nan 8.380 nan 0.000 0.488 38 C N -0.714 118.494 119.300 -0.153 0.000 2.854 38 C HA 0.253 4.714 4.460 0.002 0.000 0.524 38 C C 1.608 176.560 174.990 -0.063 0.000 1.332 38 C CA -0.267 58.675 59.018 -0.128 0.000 2.553 38 C CB 0.336 27.948 27.740 -0.214 0.000 3.360 38 C HN 0.370 nan 8.230 nan 0.000 0.541 39 K N 1.681 122.036 120.400 -0.075 0.000 2.410 39 K HA 0.155 4.476 4.320 0.002 0.000 0.200 39 K C -0.536 176.060 176.600 -0.007 0.000 1.023 39 K CA 0.564 56.834 56.287 -0.028 0.000 1.149 39 K CB 0.209 32.678 32.500 -0.052 0.000 0.859 39 K HN 0.581 nan 8.250 nan 0.000 0.514 40 T N -0.504 114.036 114.554 -0.024 0.000 3.566 40 T HA 0.236 4.587 4.350 0.002 0.000 0.330 40 T C -0.151 174.528 174.700 -0.035 0.000 0.877 40 T CA -0.762 61.326 62.100 -0.021 0.000 1.030 40 T CB 1.114 69.951 68.868 -0.052 0.000 1.033 40 T HN 0.029 nan 8.240 nan 0.000 0.463 41 E N 1.036 121.204 120.200 -0.053 0.000 2.641 41 E HA 0.138 4.489 4.350 0.002 0.000 0.224 41 E C 0.588 177.176 176.600 -0.020 0.000 0.951 41 E CA -0.415 55.960 56.400 -0.042 0.000 1.102 41 E CB 1.138 30.717 29.700 -0.202 0.000 1.091 41 E HN 0.266 nan 8.360 nan 0.000 0.507 42 R N 1.834 122.308 120.500 -0.044 0.000 2.472 42 R HA 0.074 4.415 4.340 0.002 0.000 0.294 42 R C -0.809 175.489 176.300 -0.004 0.000 1.243 42 R CA -0.074 56.018 56.100 -0.013 0.000 1.023 42 R CB 0.167 30.465 30.300 -0.004 0.000 1.157 42 R HN -0.052 nan 8.270 nan 0.000 0.530 43 E N 0.900 121.098 120.200 -0.004 0.000 2.236 43 E HA -0.288 4.063 4.350 0.002 0.000 0.228 43 E C 0.789 177.376 176.600 -0.022 0.000 1.493 43 E CA 1.351 57.744 56.400 -0.012 0.000 0.703 43 E CB -1.939 27.754 29.700 -0.013 0.000 1.149 43 E HN 0.689 nan 8.360 nan 0.000 0.362 44 C N -3.374 115.914 119.300 -0.018 0.000 2.693 44 C HA 0.366 4.827 4.460 0.002 0.000 0.286 44 C C 1.984 176.947 174.990 -0.045 0.000 1.277 44 C CA -0.337 58.668 59.018 -0.021 0.000 1.705 44 C CB -0.934 26.808 27.740 0.004 0.000 1.879 44 C HN 0.330 nan 8.230 nan 0.000 0.607 45 V N 2.034 121.913 119.914 -0.058 0.000 2.469 45 V HA -0.221 3.900 4.120 0.002 0.000 0.251 45 V C 2.760 178.776 176.094 -0.129 0.000 1.064 45 V CA 2.736 64.979 62.300 -0.095 0.000 1.066 45 V CB -1.375 30.390 31.823 -0.096 0.000 0.667 45 V HN 0.680 nan 8.190 nan 0.000 0.461 46 T N -0.076 114.417 114.554 -0.102 0.000 2.607 46 T HA -0.249 4.102 4.350 0.002 0.000 0.267 46 T C 1.775 176.397 174.700 -0.130 0.000 1.049 46 T CA 2.066 64.096 62.100 -0.117 0.000 1.162 46 T CB -0.269 68.555 68.868 -0.074 0.000 0.863 46 T HN 0.649 nan 8.240 nan 0.000 0.424 47 E N 0.633 120.781 120.200 -0.087 0.000 2.013 47 E HA -0.131 4.220 4.350 0.002 0.000 0.202 47 E C 2.280 178.830 176.600 -0.082 0.000 1.018 47 E CA 0.952 57.309 56.400 -0.072 0.000 0.834 47 E CB -0.398 29.279 29.700 -0.038 0.000 0.770 47 E HN 0.170 nan 8.360 nan 0.000 0.459 48 L N 1.134 122.312 121.223 -0.075 0.000 2.081 48 L HA -0.212 4.129 4.340 0.002 0.000 0.212 48 L C 2.255 179.059 176.870 -0.109 0.000 1.080 48 L CA 1.593 56.390 54.840 -0.071 0.000 0.754 48 L CB -0.536 41.483 42.059 -0.067 0.000 0.893 48 L HN 0.274 nan 8.230 nan 0.000 0.433 49 I N -0.561 119.888 120.570 -0.200 0.000 2.286 49 I HA -0.300 3.871 4.170 0.002 0.000 0.245 49 I C 2.507 178.515 176.117 -0.182 0.000 1.104 49 I CA 0.878 61.972 61.300 -0.344 0.000 1.397 49 I CB -0.126 37.513 38.000 -0.602 0.000 1.072 49 I HN 0.239 nan 8.210 nan 0.000 0.417 50 K N 0.398 120.675 120.400 -0.205 0.000 2.148 50 K HA -0.148 4.173 4.320 0.002 0.000 0.204 50 K C 1.954 178.480 176.600 -0.123 0.000 1.050 50 K CA 1.523 57.644 56.287 -0.277 0.000 0.942 50 K CB 0.042 32.322 32.500 -0.367 0.000 0.724 50 K HN 0.180 nan 8.250 nan 0.000 0.446 51 T N 1.040 115.562 114.554 -0.054 0.000 2.746 51 T HA -0.033 4.318 4.350 0.002 0.000 0.267 51 T C 0.967 175.705 174.700 0.062 0.000 1.039 51 T CA 0.977 63.085 62.100 0.013 0.000 1.142 51 T CB -0.173 68.703 68.868 0.013 0.000 0.866 51 T HN 0.416 nan 8.240 nan 0.000 0.444 52 A N 0.770 123.638 122.820 0.081 0.000 2.256 52 A HA 0.353 4.674 4.320 0.002 0.000 0.276 52 A C 0.927 178.626 177.584 0.192 0.000 1.259 52 A CA -0.310 51.831 52.037 0.173 0.000 0.813 52 A CB -0.004 19.167 19.000 0.285 0.000 1.200 52 A HN 0.385 nan 8.150 nan 0.000 0.506 53 E N -2.127 118.201 120.200 0.214 0.000 3.065 53 E HA -0.222 4.129 4.350 0.002 0.000 0.277 53 E C 0.730 177.504 176.600 0.290 0.000 1.008 53 E CA 1.320 57.828 56.400 0.181 0.000 0.864 53 E CB -1.312 28.374 29.700 -0.023 0.000 1.439 53 E HN 0.671 nan 8.360 nan 0.000 0.445 54 K N 1.221 121.749 120.400 0.214 0.000 2.439 54 K HA 0.007 4.328 4.320 0.002 0.000 0.197 54 K C 0.724 177.439 176.600 0.191 0.000 1.041 54 K CA 1.086 57.492 56.287 0.198 0.000 0.970 54 K CB -0.063 32.521 32.500 0.140 0.000 0.773 54 K HN 0.160 nan 8.250 nan 0.000 0.479 55 S N -0.141 115.680 115.700 0.201 0.000 3.811 55 S HA 0.506 4.977 4.470 0.002 0.000 0.205 55 S C 0.573 175.265 174.600 0.154 0.000 1.445 55 S CA -0.200 58.091 58.200 0.153 0.000 1.097 55 S CB -0.628 62.649 63.200 0.129 0.000 1.350 55 S HN 0.511 nan 8.310 nan 0.000 0.471 56 G N 0.469 109.359 108.800 0.150 0.000 2.396 56 G HA2 0.170 4.131 3.960 0.002 0.000 0.254 56 G HA3 0.170 4.131 3.960 0.002 0.000 0.254 56 G C -0.905 174.113 174.900 0.197 0.000 1.248 56 G CA -0.591 44.530 45.100 0.034 0.000 1.033 56 G HN 0.824 nan 8.290 nan 0.000 0.502 57 Y N -1.830 118.527 120.300 0.094 0.000 2.526 57 Y HA 0.045 4.596 4.550 0.002 0.000 0.022 57 Y C 1.119 177.015 175.900 -0.007 0.000 1.721 57 Y CA 1.800 59.974 58.100 0.123 0.000 1.405 57 Y CB -0.723 37.944 38.460 0.344 0.000 2.052 57 Y HN 1.524 nan 8.280 nan 0.000 0.257 58 R N 0.855 121.247 120.500 -0.180 0.000 4.750 58 R HA 0.068 4.409 4.340 0.002 0.000 0.036 58 R C 1.378 177.284 176.300 -0.657 0.000 0.797 58 R CA 0.965 56.770 56.100 -0.493 0.000 2.150 58 R CB -0.837 29.363 30.300 -0.167 0.000 1.192 58 R HN 0.770 nan 8.270 nan 0.000 0.453 59 N N 0.752 119.260 118.700 -0.320 0.000 2.209 59 N HA -0.410 4.331 4.740 0.002 0.000 0.153 59 N C 1.279 176.658 175.510 -0.219 0.000 0.326 59 N CA 3.217 56.123 53.050 -0.240 0.000 1.500 59 N CB -1.326 37.033 38.487 -0.214 0.000 1.300 59 N HN 0.488 nan 8.380 nan 0.000 0.409 60 I N 1.243 121.673 120.570 -0.234 0.000 4.792 60 I HA -0.446 3.725 4.170 0.002 0.000 0.050 60 I C 1.813 177.896 176.117 -0.057 0.000 0.633 60 I CA 3.530 64.771 61.300 -0.098 0.000 0.487 60 I CB -1.081 36.883 38.000 -0.061 0.000 0.488 60 I HN 0.757 nan 8.210 nan 0.000 0.159 61 E N -0.526 119.640 120.200 -0.056 0.000 2.290 61 E HA 0.101 4.452 4.350 0.002 0.000 0.199 61 E C 0.530 177.101 176.600 -0.048 0.000 0.912 61 E CA 0.700 57.080 56.400 -0.035 0.000 0.924 61 E CB -0.349 29.344 29.700 -0.011 0.000 0.901 61 E HN 0.685 nan 8.360 nan 0.000 0.487 62 D N 1.694 122.055 120.400 -0.064 0.000 2.662 62 D HA 0.070 4.711 4.640 0.002 0.000 0.228 62 D C -0.695 175.562 176.300 -0.073 0.000 1.090 62 D CA 0.304 54.267 54.000 -0.062 0.000 1.118 62 D CB -0.573 40.188 40.800 -0.066 0.000 1.129 62 D HN -0.005 nan 8.370 nan 0.000 0.472 63 I N 1.335 121.866 120.570 -0.064 0.000 2.371 63 I HA 0.173 4.344 4.170 0.002 0.000 0.282 63 I C 0.435 176.519 176.117 -0.055 0.000 1.031 63 I CA -0.031 61.227 61.300 -0.069 0.000 1.180 63 I CB 1.091 39.048 38.000 -0.072 0.000 1.336 63 I HN 0.217 nan 8.210 nan 0.000 0.467 64 L N 5.348 126.539 121.223 -0.054 0.000 3.298 64 L HA 0.468 4.809 4.340 0.002 0.000 0.296 64 L C 1.458 178.301 176.870 -0.045 0.000 1.237 64 L CA 0.254 55.068 54.840 -0.044 0.000 1.038 64 L CB 0.246 42.283 42.059 -0.037 0.000 1.423 64 L HN 0.746 nan 8.230 nan 0.000 0.605 65 A N 0.402 123.190 122.820 -0.054 0.000 1.693 65 A HA -0.309 4.012 4.320 0.002 0.000 0.227 65 A C 1.626 179.180 177.584 -0.050 0.000 0.457 65 A CA 2.119 54.124 52.037 -0.053 0.000 1.106 65 A CB -1.035 17.938 19.000 -0.045 0.000 1.453 65 A HN 0.278 nan 8.150 nan 0.000 0.714 66 K N -0.008 120.367 120.400 -0.042 0.000 2.358 66 K HA 0.302 4.623 4.320 0.002 0.000 0.200 66 K C 1.761 178.338 176.600 -0.038 0.000 1.030 66 K CA 0.905 57.169 56.287 -0.038 0.000 1.097 66 K CB -0.198 32.283 32.500 -0.031 0.000 0.862 66 K HN 0.726 nan 8.250 nan 0.000 0.534 67 G N 1.736 110.511 108.800 -0.042 0.000 2.462 67 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 67 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 67 G C 1.041 175.915 174.900 -0.043 0.000 1.121 67 G CA 0.810 45.886 45.100 -0.041 0.000 0.758 67 G HN 0.219 nan 8.290 nan 0.000 0.559 68 E N -0.495 119.675 120.200 -0.050 0.000 2.753 68 E HA 0.060 4.411 4.350 0.002 0.000 0.218 68 E C 0.424 176.992 176.600 -0.052 0.000 0.956 68 E CA 0.698 57.066 56.400 -0.053 0.000 1.244 68 E CB 0.024 29.684 29.700 -0.066 0.000 1.114 68 E HN 0.419 nan 8.360 nan 0.000 0.530 69 T N 0.319 114.844 114.554 -0.048 0.000 3.177 69 T HA -0.241 4.110 4.350 0.002 0.000 0.439 69 T C 0.309 174.979 174.700 -0.050 0.000 0.771 69 T CA -0.069 62.004 62.100 -0.045 0.000 2.254 69 T CB -1.590 67.256 68.868 -0.037 0.000 1.667 69 T HN 0.188 nan 8.240 nan 0.000 0.619 70 L N 1.548 122.736 121.223 -0.058 0.000 2.825 70 L HA 0.352 4.693 4.340 0.002 0.000 0.278 70 L C 0.434 177.273 176.870 -0.050 0.000 1.125 70 L CA 1.577 56.380 54.840 -0.063 0.000 1.023 70 L CB -0.481 41.533 42.059 -0.075 0.000 1.377 70 L HN 0.875 nan 8.230 nan 0.000 0.471 71 K N 2.281 122.653 120.400 -0.046 0.000 2.491 71 K HA 0.244 4.565 4.320 0.002 0.000 0.275 71 K C -0.964 175.614 176.600 -0.038 0.000 0.982 71 K CA -0.590 55.673 56.287 -0.039 0.000 0.794 71 K CB 0.667 33.145 32.500 -0.035 0.000 1.488 71 K HN 0.525 nan 8.250 nan 0.000 0.360 72 E N 0.486 120.666 120.200 -0.034 0.000 2.812 72 E HA 0.051 4.402 4.350 0.002 0.000 0.276 72 E C 0.515 177.093 176.600 -0.038 0.000 0.946 72 E CA 1.044 57.423 56.400 -0.034 0.000 0.971 72 E CB -0.382 29.300 29.700 -0.030 0.000 0.960 72 E HN 0.780 nan 8.360 nan 0.000 0.479 73 G N 2.626 111.403 108.800 -0.039 0.000 2.186 73 G HA2 -0.290 3.671 3.960 0.002 0.000 0.266 73 G HA3 -0.290 3.671 3.960 0.002 0.000 0.266 73 G C -0.252 174.607 174.900 -0.069 0.000 0.982 73 G CA 0.470 45.541 45.100 -0.047 0.000 0.670 73 G HN 0.742 nan 8.290 nan 0.000 0.533 74 D N 0.664 121.025 120.400 -0.065 0.000 2.304 74 D HA 0.479 5.120 4.640 0.002 0.000 0.247 74 D C 0.626 176.858 176.300 -0.115 0.000 1.089 74 D CA 0.336 54.281 54.000 -0.091 0.000 0.910 74 D CB 0.940 41.697 40.800 -0.071 0.000 1.199 74 D HN 0.639 nan 8.370 nan 0.000 0.426 75 K N -0.507 119.760 120.400 -0.221 0.000 2.507 75 K HA 0.588 4.908 4.320 0.002 0.000 0.251 75 K C -0.863 175.587 176.600 -0.251 0.000 0.943 75 K CA -0.915 55.142 56.287 -0.383 0.000 0.794 75 K CB 1.842 33.703 32.500 -1.065 0.000 1.188 75 K HN 0.201 nan 8.250 nan 0.000 0.428 76 V N -0.556 119.458 119.914 0.167 0.000 3.130 76 V HA 0.716 4.836 4.120 0.002 0.000 0.310 76 V C -1.376 175.033 176.094 0.525 0.000 1.158 76 V CA -0.988 61.459 62.300 0.245 0.000 1.029 76 V CB 1.253 33.071 31.823 -0.008 0.000 1.057 76 V HN 0.882 nan 8.190 nan 0.000 0.436 77 Y N 0.437 120.941 120.300 0.340 0.000 2.602 77 Y HA 1.001 5.552 4.550 0.002 0.000 0.342 77 Y C -0.426 175.584 175.900 0.183 0.000 1.029 77 Y CA -1.463 56.802 58.100 0.274 0.000 1.080 77 Y CB 1.714 40.276 38.460 0.169 0.000 1.284 77 Y HN 1.220 nan 8.280 nan 0.000 0.485 78 A N 2.863 125.985 122.820 0.503 0.000 2.353 78 A HA 0.449 4.770 4.320 0.002 0.000 0.299 78 A C -1.511 176.263 177.584 0.317 0.000 1.089 78 A CA -0.842 51.394 52.037 0.331 0.000 0.736 78 A CB 0.878 20.016 19.000 0.229 0.000 1.195 78 A HN 0.778 nan 8.150 nan 0.000 0.447 79 N N 2.042 120.911 118.700 0.283 0.000 2.455 79 N HA 0.113 4.854 4.740 0.002 0.000 0.280 79 N C -0.868 174.713 175.510 0.119 0.000 1.055 79 N CA -0.056 53.099 53.050 0.174 0.000 0.961 79 N CB 0.989 39.575 38.487 0.165 0.000 1.121 79 N HN 0.782 nan 8.380 nan 0.000 0.476 80 N N 2.712 121.466 118.700 0.090 0.000 2.699 80 N HA 0.094 4.835 4.740 0.002 0.000 0.232 80 N C -0.227 175.312 175.510 0.049 0.000 1.027 80 N CA -0.384 52.710 53.050 0.073 0.000 0.920 80 N CB 0.238 38.771 38.487 0.077 0.000 1.148 80 N HN 0.452 nan 8.380 nan 0.000 0.509 81 R N 2.978 123.504 120.500 0.044 0.000 3.591 81 R HA -0.239 4.102 4.340 0.002 0.000 0.268 81 R C 0.963 177.274 176.300 0.019 0.000 1.102 81 R CA 1.213 57.330 56.100 0.028 0.000 0.732 81 R CB -1.911 28.402 30.300 0.020 0.000 1.117 81 R HN 0.966 nan 8.270 nan 0.000 0.472 82 G N -1.579 107.234 108.800 0.022 0.000 2.302 82 G HA2 -0.420 3.541 3.960 0.002 0.000 0.263 82 G HA3 -0.420 3.541 3.960 0.002 0.000 0.263 82 G C 0.893 175.791 174.900 -0.002 0.000 0.995 82 G CA 0.646 45.750 45.100 0.007 0.000 0.622 82 G HN 0.409 nan 8.290 nan 0.000 0.538 83 K N 0.812 121.214 120.400 0.003 0.000 2.314 83 K HA 0.268 4.589 4.320 0.002 0.000 0.198 83 K C 1.348 177.953 176.600 0.008 0.000 1.045 83 K CA 1.048 57.334 56.287 -0.001 0.000 0.988 83 K CB 0.437 32.935 32.500 -0.003 0.000 0.783 83 K HN 0.698 nan 8.250 nan 0.000 0.484 84 G N 0.927 109.740 108.800 0.021 0.000 2.642 84 G HA2 0.585 4.546 3.960 0.002 0.000 0.293 84 G HA3 0.585 4.546 3.960 0.002 0.000 0.293 84 G C -1.880 173.044 174.900 0.040 0.000 1.341 84 G CA -0.432 44.687 45.100 0.033 0.000 0.916 84 G HN 0.024 nan 8.290 nan 0.000 0.474 85 L N 0.562 121.811 121.223 0.044 0.000 2.482 85 L HA 0.840 5.181 4.340 0.002 0.000 0.263 85 L C -1.496 175.429 176.870 0.092 0.000 0.957 85 L CA -0.906 53.968 54.840 0.056 0.000 0.836 85 L CB 2.008 44.058 42.059 -0.015 0.000 1.324 85 L HN 0.644 nan 8.230 nan 0.000 0.406 86 I N 4.768 125.434 120.570 0.160 0.000 2.571 86 I HA 0.552 4.723 4.170 0.002 0.000 0.289 86 I C -1.495 174.771 176.117 0.249 0.000 1.115 86 I CA -0.543 60.859 61.300 0.170 0.000 1.045 86 I CB 1.677 39.815 38.000 0.231 0.000 1.238 86 I HN 0.725 nan 8.210 nan 0.000 0.424 87 M N 6.991 126.671 119.600 0.133 0.000 2.456 87 M HA 0.513 4.994 4.480 0.002 0.000 0.324 87 M C -1.396 174.992 176.300 0.146 0.000 1.124 87 M CA -0.449 54.992 55.300 0.235 0.000 0.959 87 M CB 2.077 34.706 32.600 0.048 0.000 1.692 87 M HN 0.383 nan 8.290 nan 0.000 0.444 88 F N 1.962 122.090 119.950 0.296 0.000 2.575 88 F HA 0.767 5.295 4.527 0.002 0.000 0.330 88 F C -0.615 175.325 175.800 0.235 0.000 1.056 88 F CA -0.989 57.149 58.000 0.231 0.000 0.964 88 F CB 1.832 40.929 39.000 0.162 0.000 1.258 88 F HN 0.393 nan 8.300 nan 0.000 0.484 89 L N 3.042 124.459 121.223 0.325 0.000 2.666 89 L HA 0.502 4.843 4.340 0.002 0.000 0.258 89 L C -1.394 175.540 176.870 0.106 0.000 0.991 89 L CA -0.227 54.711 54.840 0.162 0.000 0.916 89 L CB 0.339 42.476 42.059 0.129 0.000 1.199 89 L HN 0.374 nan 8.230 nan 0.000 0.439 90 I N 3.251 123.865 120.570 0.072 0.000 2.752 90 I HA 0.528 4.699 4.170 0.002 0.000 0.287 90 I C 1.315 177.424 176.117 -0.014 0.000 1.188 90 I CA 1.006 62.321 61.300 0.024 0.000 1.427 90 I CB 0.642 38.642 38.000 -0.000 0.000 1.365 90 I HN 0.704 nan 8.210 nan 0.000 0.585 91 G N 3.867 112.642 108.800 -0.042 0.000 2.788 91 G HA2 0.456 4.417 3.960 0.002 0.000 0.293 91 G HA3 0.456 4.417 3.960 0.002 0.000 0.293 91 G C 0.313 175.179 174.900 -0.057 0.000 1.305 91 G CA -0.673 44.395 45.100 -0.052 0.000 1.005 91 G HN 0.548 nan 8.290 nan 0.000 0.496 92 K N -0.073 120.296 120.400 -0.052 0.000 1.988 92 K HA -0.098 4.223 4.320 0.002 0.000 0.221 92 K C 0.909 177.478 176.600 -0.052 0.000 1.053 92 K CA 1.402 57.662 56.287 -0.046 0.000 0.959 92 K CB -0.283 32.192 32.500 -0.041 0.000 0.728 92 K HN 0.564 nan 8.250 nan 0.000 0.447 93 E N 1.896 122.055 120.200 -0.068 0.000 2.461 93 E HA -0.029 4.322 4.350 0.002 0.000 0.263 93 E C -2.227 174.321 176.600 -0.087 0.000 1.143 93 E CA -1.148 55.206 56.400 -0.078 0.000 0.994 93 E CB -0.082 29.549 29.700 -0.114 0.000 0.973 93 E HN 0.190 nan 8.360 nan 0.000 0.457 94 P HA 0.019 nan 4.420 nan 0.000 0.276 94 P C 0.683 177.910 177.300 -0.121 0.000 1.244 94 P CA -0.407 62.679 63.100 -0.023 0.000 0.801 94 P CB 0.799 32.578 31.700 0.132 0.000 1.006 95 L N 1.771 122.922 121.223 -0.119 0.000 2.042 95 L HA -0.215 4.126 4.340 0.002 0.000 0.210 95 L C 2.651 179.417 176.870 -0.172 0.000 1.076 95 L CA 2.236 56.912 54.840 -0.272 0.000 0.749 95 L CB -2.504 39.500 42.059 -0.092 0.000 0.893 95 L HN 0.529 nan 8.230 nan 0.000 0.432 96 Y N 1.053 121.309 120.300 -0.073 0.000 2.332 96 Y HA -0.298 4.253 4.550 0.002 0.000 0.283 96 Y C 2.322 178.216 175.900 -0.011 0.000 1.186 96 Y CA 1.848 59.943 58.100 -0.008 0.000 1.266 96 Y CB -1.144 37.313 38.460 -0.005 0.000 0.973 96 Y HN 0.132 nan 8.280 nan 0.000 0.548 97 T N -0.062 114.112 114.554 -0.633 0.000 2.643 97 T HA 0.283 4.634 4.350 0.002 0.000 0.264 97 T C 1.022 175.532 174.700 -0.318 0.000 1.045 97 T CA 1.528 63.251 62.100 -0.629 0.000 1.155 97 T CB -0.890 67.727 68.868 -0.419 0.000 0.863 97 T HN 0.732 nan 8.240 nan 0.000 0.420 98 G N -0.616 108.017 108.800 -0.278 0.000 2.323 98 G HA2 0.471 4.432 3.960 0.002 0.000 0.291 98 G HA3 0.471 4.432 3.960 0.002 0.000 0.291 98 G C -2.105 172.647 174.900 -0.247 0.000 1.278 98 G CA -1.005 44.042 45.100 -0.088 0.000 0.860 98 G HN 0.166 nan 8.290 nan 0.000 0.504 99 F N -0.616 119.312 119.950 -0.037 0.000 2.664 99 F HA 0.741 5.269 4.527 0.002 0.000 0.317 99 F C -0.160 175.611 175.800 -0.048 0.000 1.108 99 F CA -0.937 57.048 58.000 -0.026 0.000 0.957 99 F CB 2.515 41.525 39.000 0.017 0.000 1.365 99 F HN 0.057 nan 8.300 nan 0.000 0.475 100 K N 2.845 123.340 120.400 0.158 0.000 2.592 100 K HA 0.478 4.799 4.320 0.002 0.000 0.212 100 K C -1.045 175.638 176.600 0.138 0.000 1.013 100 K CA -0.010 56.293 56.287 0.026 0.000 1.034 100 K CB 1.026 33.429 32.500 -0.161 0.000 1.292 100 K HN 0.508 nan 8.250 nan 0.000 0.521 101 I N 2.817 123.499 120.570 0.187 0.000 2.440 101 I HA 0.372 4.543 4.170 0.002 0.000 0.294 101 I C 0.141 176.311 176.117 0.089 0.000 0.995 101 I CA -0.875 60.490 61.300 0.110 0.000 1.306 101 I CB 0.988 39.015 38.000 0.045 0.000 1.407 101 I HN 0.161 nan 8.210 nan 0.000 0.501 102 L N 4.836 126.046 121.223 -0.021 0.000 2.372 102 L HA 0.619 4.960 4.340 0.002 0.000 0.274 102 L C 0.045 176.824 176.870 -0.152 0.000 0.988 102 L CA -0.388 54.365 54.840 -0.145 0.000 0.833 102 L CB 1.827 43.763 42.059 -0.204 0.000 1.236 102 L HN 0.727 nan 8.230 nan 0.000 0.410 103 G N 2.164 110.858 108.800 -0.176 0.000 2.498 103 G HA2 0.895 4.856 3.960 0.002 0.000 0.312 103 G HA3 0.895 4.856 3.960 0.002 0.000 0.312 103 G C -1.419 173.405 174.900 -0.128 0.000 1.230 103 G CA -0.425 44.591 45.100 -0.140 0.000 0.968 103 G HN 0.771 nan 8.290 nan 0.000 0.481 104 A N 0.612 123.380 122.820 -0.086 0.000 2.590 104 A HA 0.646 4.967 4.320 0.002 0.000 0.296 104 A C -0.991 176.568 177.584 -0.041 0.000 1.050 104 A CA -0.813 51.174 52.037 -0.084 0.000 0.697 104 A CB 0.668 19.603 19.000 -0.107 0.000 1.277 104 A HN 1.737 nan 8.150 nan 0.000 0.411 105 H N -0.275 118.773 119.070 -0.036 0.000 2.467 105 H HA 0.698 5.255 4.556 0.002 0.000 0.331 105 H C 0.508 175.824 175.328 -0.020 0.000 1.120 105 H CA -0.314 55.718 56.048 -0.027 0.000 1.270 105 H CB 0.624 30.372 29.762 -0.023 0.000 1.466 105 H HN 0.680 nan 8.280 nan 0.000 0.504 106 I N -1.166 119.443 120.570 0.066 0.000 3.968 106 I HA 0.147 4.318 4.170 0.002 0.000 0.328 106 I C -0.331 175.835 176.117 0.081 0.000 1.290 106 I CA -0.509 60.795 61.300 0.006 0.000 1.163 106 I CB -0.097 37.892 38.000 -0.017 0.000 1.024 106 I HN 0.490 nan 8.210 nan 0.000 0.413 107 D N 1.624 122.154 120.400 0.217 0.000 2.329 107 D HA 0.403 5.044 4.640 0.002 0.000 0.246 107 D C -0.407 176.027 176.300 0.222 0.000 1.111 107 D CA -0.204 53.916 54.000 0.199 0.000 0.941 107 D CB 1.748 42.678 40.800 0.216 0.000 1.169 107 D HN 0.068 nan 8.370 nan 0.000 0.441 108 S N -0.132 115.668 115.700 0.168 0.000 2.537 108 S HA 0.469 4.940 4.470 0.002 0.000 0.270 108 S C -2.766 171.906 174.600 0.120 0.000 1.142 108 S CA -1.068 57.165 58.200 0.054 0.000 0.870 108 S CB 2.109 65.221 63.200 -0.146 0.000 1.112 108 S HN 0.466 nan 8.310 nan 0.000 0.466 109 P HA 0.282 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 0.013 63.069 63.100 -0.073 0.000 0.766 109 P CB 0.212 31.714 31.700 -0.331 0.000 0.820 110 R N 1.364 121.905 120.500 0.069 0.000 2.789 110 R HA 0.565 4.906 4.340 0.002 0.000 0.279 110 R C -1.174 174.992 176.300 -0.224 0.000 1.010 110 R CA -0.984 55.061 56.100 -0.093 0.000 0.855 110 R CB -0.096 30.329 30.300 0.209 0.000 1.312 110 R HN 0.192 nan 8.270 nan 0.000 0.479 111 L N 0.600 121.664 121.223 -0.266 0.000 2.375 111 L HA 0.740 5.081 4.340 0.002 0.000 0.268 111 L C -0.863 175.991 176.870 -0.027 0.000 1.058 111 L CA -0.801 53.965 54.840 -0.122 0.000 0.803 111 L CB 1.396 43.399 42.059 -0.094 0.000 1.212 111 L HN 0.875 nan 8.230 nan 0.000 0.451 112 D N 0.816 121.216 120.400 -0.000 0.000 2.726 112 D HA 0.243 4.884 4.640 0.002 0.000 0.203 112 D C -0.675 175.617 176.300 -0.013 0.000 1.297 112 D CA -0.618 53.369 54.000 -0.021 0.000 0.863 112 D CB 0.502 41.265 40.800 -0.062 0.000 1.669 112 D HN 0.302 nan 8.370 nan 0.000 0.561 113 L N 1.227 122.428 121.223 -0.037 0.000 2.667 113 L HA -0.096 4.245 4.340 0.002 0.000 0.296 113 L C 1.464 178.305 176.870 -0.049 0.000 1.252 113 L CA 0.423 55.228 54.840 -0.060 0.000 0.891 113 L CB -0.073 41.918 42.059 -0.113 0.000 1.141 113 L HN 0.295 nan 8.230 nan 0.000 0.501 114 K N 2.051 122.424 120.400 -0.045 0.000 2.462 114 K HA 0.045 4.366 4.320 0.002 0.000 0.257 114 K C 1.117 177.688 176.600 -0.049 0.000 1.062 114 K CA -0.626 55.637 56.287 -0.039 0.000 0.923 114 K CB 0.247 32.736 32.500 -0.017 0.000 1.210 114 K HN 0.552 nan 8.250 nan 0.000 0.502 115 Q N 0.658 120.437 119.800 -0.034 0.000 2.172 115 Q HA -0.057 4.284 4.340 0.002 0.000 0.200 115 Q C -0.057 175.951 176.000 0.012 0.000 0.964 115 Q CA 1.117 56.918 55.803 -0.003 0.000 0.855 115 Q CB 0.088 28.822 28.738 -0.008 0.000 0.918 115 Q HN 0.421 nan 8.270 nan 0.000 0.444 116 N N 0.456 119.138 118.700 -0.029 0.000 2.723 116 N HA 0.133 4.874 4.740 0.002 0.000 0.290 116 N C -2.050 173.403 175.510 -0.094 0.000 1.882 116 N CA -0.788 52.239 53.050 -0.038 0.000 0.851 116 N CB 1.243 39.731 38.487 0.001 0.000 1.234 116 N HN 0.096 nan 8.380 nan 0.000 0.491 117 P HA -0.099 nan 4.420 nan 0.000 0.217 117 P C 0.646 177.863 177.300 -0.138 0.000 1.150 117 P CA 0.385 63.362 63.100 -0.206 0.000 0.832 117 P CB 0.764 32.241 31.700 -0.372 0.000 0.787 118 L N 1.437 122.486 121.223 -0.291 0.000 2.361 118 L HA 0.238 4.579 4.340 0.002 0.000 0.278 118 L C -0.335 176.569 176.870 0.057 0.000 1.113 118 L CA -0.599 54.151 54.840 -0.150 0.000 0.849 118 L CB -0.753 41.217 42.059 -0.148 0.000 1.155 118 L HN 0.060 nan 8.230 nan 0.000 0.452 119 Y N 2.081 122.349 120.300 -0.055 0.000 2.638 119 Y HA 0.627 5.178 4.550 0.002 0.000 0.335 119 Y C -1.332 174.567 175.900 -0.002 0.000 1.155 119 Y CA -1.225 56.863 58.100 -0.020 0.000 1.046 119 Y CB 1.073 39.517 38.460 -0.026 0.000 1.303 119 Y HN 0.605 nan 8.280 nan 0.000 0.460 120 E N 2.258 122.489 120.200 0.052 0.000 2.185 120 E HA 0.211 4.562 4.350 0.002 0.000 0.261 120 E C -1.995 174.667 176.600 0.103 0.000 0.879 120 E CA -0.626 55.751 56.400 -0.038 0.000 0.756 120 E CB 1.244 30.951 29.700 0.012 0.000 1.152 120 E HN 0.768 nan 8.360 nan 0.000 0.416 121 D N 3.678 124.115 120.400 0.062 0.000 2.481 121 D HA 0.146 4.787 4.640 0.002 0.000 0.246 121 D C -1.131 175.209 176.300 0.066 0.000 1.109 121 D CA -0.209 53.876 54.000 0.141 0.000 0.845 121 D CB 1.250 42.217 40.800 0.278 0.000 1.160 121 D HN 0.529 nan 8.370 nan 0.000 0.534 122 T N 4.665 119.252 114.554 0.055 0.000 2.851 122 T HA -0.165 4.186 4.350 0.002 0.000 0.470 122 T C 0.330 175.044 174.700 0.023 0.000 0.782 122 T CA 0.827 62.949 62.100 0.036 0.000 2.467 122 T CB -0.770 68.119 68.868 0.036 0.000 1.668 122 T HN 0.764 nan 8.240 nan 0.000 0.572 123 D N -1.335 119.078 120.400 0.021 0.000 4.508 123 D HA -0.266 4.375 4.640 0.002 0.000 0.178 123 D C 1.105 177.407 176.300 0.003 0.000 0.644 123 D CA 1.808 55.816 54.000 0.014 0.000 1.244 123 D CB -1.328 39.479 40.800 0.013 0.000 0.727 123 D HN 0.858 nan 8.370 nan 0.000 0.495 124 L N 0.066 121.287 121.223 -0.003 0.000 2.517 124 L HA 0.369 4.710 4.340 0.002 0.000 0.294 124 L C 0.467 177.301 176.870 -0.061 0.000 1.264 124 L CA 0.274 55.101 54.840 -0.021 0.000 0.839 124 L CB -0.055 41.994 42.059 -0.016 0.000 1.098 124 L HN 0.421 nan 8.230 nan 0.000 0.525 125 A N 2.754 125.521 122.820 -0.088 0.000 2.304 125 A HA 0.750 5.071 4.320 0.002 0.000 0.314 125 A C -0.246 177.179 177.584 -0.266 0.000 1.187 125 A CA -0.718 51.206 52.037 -0.189 0.000 0.810 125 A CB 1.298 20.228 19.000 -0.117 0.000 1.183 125 A HN 0.751 nan 8.150 nan 0.000 0.487 126 M N 0.822 120.085 119.600 -0.562 0.000 2.278 126 M HA 0.667 5.148 4.480 0.002 0.000 0.227 126 M C -0.841 175.184 176.300 -0.457 0.000 1.138 126 M CA -0.591 54.413 55.300 -0.493 0.000 1.014 126 M CB 0.612 32.915 32.600 -0.495 0.000 1.289 126 M HN 0.503 nan 8.290 nan 0.000 0.567 127 L N 1.002 122.111 121.223 -0.189 0.000 2.541 127 L HA 0.347 4.688 4.340 0.002 0.000 0.266 127 L C -1.012 175.903 176.870 0.076 0.000 0.966 127 L CA -0.295 54.498 54.840 -0.078 0.000 0.871 127 L CB 1.410 43.391 42.059 -0.130 0.000 1.232 127 L HN 0.503 nan 8.230 nan 0.000 0.408 128 E N 1.857 122.163 120.200 0.175 0.000 2.437 128 E HA 0.348 4.699 4.350 0.002 0.000 0.263 128 E C 0.081 176.707 176.600 0.043 0.000 1.030 128 E CA 0.286 56.760 56.400 0.122 0.000 0.934 128 E CB 0.792 30.525 29.700 0.055 0.000 0.943 128 E HN 0.664 nan 8.360 nan 0.000 0.444 129 T N -0.977 113.613 114.554 0.060 0.000 2.716 129 T HA 0.441 4.792 4.350 0.002 0.000 0.286 129 T C -0.600 174.178 174.700 0.130 0.000 1.052 129 T CA -0.816 61.324 62.100 0.067 0.000 1.024 129 T CB 2.085 70.988 68.868 0.058 0.000 1.349 129 T HN 0.522 nan 8.240 nan 0.000 0.525 130 H N 1.051 120.135 119.070 0.023 0.000 3.225 130 H HA 0.198 4.755 4.556 0.002 0.000 0.338 130 H C -1.302 174.029 175.328 0.005 0.000 1.433 130 H CA -0.820 55.244 56.048 0.027 0.000 1.648 130 H CB 0.091 29.830 29.762 -0.038 0.000 2.064 130 H HN 0.815 nan 8.280 nan 0.000 0.587 131 Y N 3.382 123.657 120.300 -0.041 0.000 2.890 131 Y HA 0.230 4.781 4.550 0.002 0.000 0.341 131 Y C -1.120 174.830 175.900 0.084 0.000 1.269 131 Y CA -0.258 57.802 58.100 -0.067 0.000 1.517 131 Y CB -0.002 38.350 38.460 -0.179 0.000 1.314 131 Y HN 0.476 nan 8.280 nan 0.000 0.622 132 Y N 2.650 122.847 120.300 -0.172 0.000 2.442 132 Y HA 0.567 5.118 4.550 0.002 0.000 0.344 132 Y C 0.584 176.387 175.900 -0.162 0.000 0.976 132 Y CA -0.699 57.281 58.100 -0.201 0.000 1.040 132 Y CB 1.948 40.329 38.460 -0.133 0.000 1.228 132 Y HN 1.144 nan 8.280 nan 0.000 0.451 133 G N 2.298 110.562 108.800 -0.894 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 0.705 175.374 174.900 -0.385 0.000 0.997 133 G CA 0.186 44.797 45.100 -0.816 0.000 0.623 133 G HN 2.188 nan 8.290 nan 0.000 0.514 134 G N -0.346 108.358 108.800 -0.159 0.000 2.734 134 G HA2 0.105 4.066 3.960 0.002 0.000 0.277 134 G HA3 0.105 4.066 3.960 0.002 0.000 0.277 134 G C 0.606 175.474 174.900 -0.054 0.000 1.099 134 G CA 0.373 45.482 45.100 0.015 0.000 1.218 134 G HN 1.914 nan 8.290 nan 0.000 0.554 135 I N -1.894 118.587 120.570 -0.150 0.000 3.428 135 I HA 0.377 4.548 4.170 0.002 0.000 0.286 135 I C 2.052 177.961 176.117 -0.347 0.000 1.287 135 I CA 0.276 61.449 61.300 -0.211 0.000 1.396 135 I CB -0.174 37.569 38.000 -0.428 0.000 1.062 135 I HN 0.249 nan 8.210 nan 0.000 0.471 136 K N 1.502 121.594 120.400 -0.513 0.000 4.460 136 K HA -0.308 4.013 4.320 0.002 0.000 0.286 136 K C 0.526 176.740 176.600 -0.644 0.000 0.773 136 K CA 2.342 58.290 56.287 -0.565 0.000 1.065 136 K CB -1.275 31.108 32.500 -0.194 0.000 1.517 136 K HN 0.574 nan 8.250 nan 0.000 0.679 137 K N 1.102 121.308 120.400 -0.324 0.000 2.228 137 K HA 0.032 4.353 4.320 0.002 0.000 0.284 137 K C -0.255 176.273 176.600 -0.121 0.000 1.088 137 K CA 0.009 56.217 56.287 -0.132 0.000 0.941 137 K CB -0.091 32.397 32.500 -0.020 0.000 1.158 137 K HN 0.218 nan 8.250 nan 0.000 0.438 138 Y N 1.297 121.584 120.300 -0.022 0.000 2.544 138 Y HA -0.035 4.516 4.550 0.001 0.000 0.356 138 Y C 0.548 176.526 175.900 0.131 0.000 1.173 138 Y CA -0.097 58.000 58.100 -0.005 0.000 1.318 138 Y CB -0.168 38.221 38.460 -0.118 0.000 1.207 138 Y HN 0.413 nan 8.280 nan 0.000 0.490 139 Q N -0.886 119.072 119.800 0.264 0.000 3.179 139 Q HA 0.026 4.366 4.340 0.002 0.000 0.328 139 Q C -0.220 175.928 176.000 0.247 0.000 1.336 139 Q CA 0.166 56.093 55.803 0.206 0.000 0.939 139 Q CB -0.648 28.162 28.738 0.121 0.000 1.658 139 Q HN 0.540 nan 8.270 nan 0.000 0.486 140 W N -0.496 120.846 121.300 0.070 0.000 2.991 140 W HA 0.199 4.859 4.660 0.001 0.000 0.391 140 W C 0.751 177.316 176.519 0.076 0.000 1.054 140 W CA -0.356 57.031 57.345 0.070 0.000 1.856 140 W CB 0.390 29.887 29.460 0.061 0.000 1.132 140 W HN 0.170 nan 8.180 nan 0.000 0.601 141 V N -2.257 117.801 119.914 0.240 0.000 4.510 141 V HA 0.021 4.142 4.120 0.002 0.000 0.153 141 V C 1.874 178.039 176.094 0.119 0.000 1.194 141 V CA 1.337 63.739 62.300 0.169 0.000 1.217 141 V CB -1.560 30.338 31.823 0.125 0.000 1.157 141 V HN 0.044 nan 8.190 nan 0.000 0.363 142 T N 2.165 116.771 114.554 0.086 0.000 2.850 142 T HA -0.251 4.100 4.350 0.002 0.000 0.232 142 T C 0.885 175.621 174.700 0.060 0.000 1.186 142 T CA 2.562 64.699 62.100 0.063 0.000 1.104 142 T CB -1.216 67.678 68.868 0.044 0.000 0.792 142 T HN 0.906 nan 8.240 nan 0.000 0.505 143 L N 1.894 123.151 121.223 0.057 0.000 2.506 143 L HA 0.295 4.636 4.340 0.002 0.000 0.281 143 L C -2.777 174.140 176.870 0.078 0.000 1.228 143 L CA -1.739 53.138 54.840 0.061 0.000 0.850 143 L CB -1.138 40.964 42.059 0.073 0.000 1.110 143 L HN -0.022 nan 8.230 nan 0.000 0.496 144 P HA 0.276 nan 4.420 nan 0.000 0.267 144 P C -0.715 176.650 177.300 0.107 0.000 1.205 144 P CA -0.033 63.122 63.100 0.093 0.000 0.765 144 P CB 0.732 32.482 31.700 0.082 0.000 0.828 145 L N 2.838 124.147 121.223 0.143 0.000 2.319 145 L HA 0.797 5.138 4.340 0.002 0.000 0.267 145 L C 0.237 177.252 176.870 0.241 0.000 1.011 145 L CA -0.769 54.166 54.840 0.159 0.000 0.818 145 L CB 1.428 43.607 42.059 0.199 0.000 1.316 145 L HN 0.344 nan 8.230 nan 0.000 0.432 146 A N 2.211 125.147 122.820 0.194 0.000 2.413 146 A HA 0.880 5.201 4.320 0.002 0.000 0.307 146 A C -0.896 176.819 177.584 0.218 0.000 1.087 146 A CA -0.492 51.700 52.037 0.257 0.000 0.750 146 A CB 1.004 20.150 19.000 0.244 0.000 1.296 146 A HN 0.564 nan 8.150 nan 0.000 0.423 147 I N 1.515 122.171 120.570 0.143 0.000 2.377 147 I HA 0.477 4.648 4.170 0.002 0.000 0.293 147 I C -0.031 176.118 176.117 0.053 0.000 0.987 147 I CA -0.319 61.006 61.300 0.041 0.000 1.185 147 I CB 1.409 39.303 38.000 -0.177 0.000 1.341 147 I HN 0.783 nan 8.210 nan 0.000 0.455 148 H N 2.561 121.604 119.070 -0.045 0.000 3.436 148 H HA 0.861 5.418 4.556 0.002 0.000 0.312 148 H C 0.379 175.679 175.328 -0.048 0.000 1.675 148 H CA 0.069 56.098 56.048 -0.032 0.000 1.361 148 H CB 1.081 30.828 29.762 -0.025 0.000 1.731 148 H HN 0.798 nan 8.280 nan 0.000 0.732 149 G N -0.945 107.921 108.800 0.110 0.000 2.548 149 G HA2 0.114 4.075 3.960 0.002 0.000 0.208 149 G HA3 0.114 4.075 3.960 0.002 0.000 0.208 149 G C -1.314 173.573 174.900 -0.021 0.000 1.308 149 G CA -0.264 44.848 45.100 0.020 0.000 0.924 149 G HN 0.977 nan 8.290 nan 0.000 0.540 150 V N -0.305 119.583 119.914 -0.044 0.000 3.087 150 V HA 0.779 4.900 4.120 0.002 0.000 0.306 150 V C -0.738 175.304 176.094 -0.087 0.000 1.187 150 V CA -0.786 61.475 62.300 -0.065 0.000 0.999 150 V CB 1.855 33.653 31.823 -0.042 0.000 1.049 150 V HN 1.073 nan 8.190 nan 0.000 0.431 151 I N 5.150 125.645 120.570 -0.124 0.000 2.509 151 I HA 0.577 4.748 4.170 0.002 0.000 0.293 151 I C -0.819 175.231 176.117 -0.112 0.000 1.020 151 I CA -1.066 60.145 61.300 -0.147 0.000 1.088 151 I CB 2.106 39.949 38.000 -0.262 0.000 1.267 151 I HN 0.325 nan 8.210 nan 0.000 0.430 152 V N 6.123 125.982 119.914 -0.093 0.000 2.357 152 V HA 0.313 4.434 4.120 0.002 0.000 0.284 152 V C 0.312 176.364 176.094 -0.070 0.000 1.018 152 V CA -0.995 61.265 62.300 -0.067 0.000 0.841 152 V CB 1.266 33.061 31.823 -0.046 0.000 0.991 152 V HN 0.600 nan 8.190 nan 0.000 0.437 153 K N 3.072 123.435 120.400 -0.060 0.000 2.230 153 K HA 0.127 4.448 4.320 0.002 0.000 0.253 153 K C 1.246 177.822 176.600 -0.040 0.000 1.008 153 K CA -0.242 56.012 56.287 -0.054 0.000 0.910 153 K CB 0.991 33.467 32.500 -0.039 0.000 0.994 153 K HN 0.537 nan 8.250 nan 0.000 0.495 154 K N 1.424 121.803 120.400 -0.035 0.000 2.152 154 K HA -0.191 4.130 4.320 0.002 0.000 0.206 154 K C 0.967 177.556 176.600 -0.018 0.000 1.048 154 K CA 2.095 58.367 56.287 -0.024 0.000 0.933 154 K CB 0.013 32.502 32.500 -0.019 0.000 0.721 154 K HN 0.599 nan 8.250 nan 0.000 0.447 155 D N -1.509 118.881 120.400 -0.017 0.000 2.348 155 D HA -0.039 4.602 4.640 0.002 0.000 0.216 155 D C 1.144 177.437 176.300 -0.012 0.000 0.970 155 D CA 1.128 55.121 54.000 -0.012 0.000 0.889 155 D CB 0.054 40.848 40.800 -0.010 0.000 0.912 155 D HN 0.399 nan 8.370 nan 0.000 0.524 156 G N -0.998 107.792 108.800 -0.016 0.000 2.184 156 G HA2 -0.222 3.739 3.960 0.002 0.000 0.206 156 G HA3 -0.222 3.739 3.960 0.002 0.000 0.206 156 G C 0.271 175.162 174.900 -0.014 0.000 0.995 156 G CA 0.080 45.171 45.100 -0.014 0.000 0.651 156 G HN 0.418 nan 8.290 nan 0.000 0.511 157 T N 1.646 116.191 114.554 -0.015 0.000 2.817 157 T HA 0.446 4.797 4.350 0.002 0.000 0.295 157 T C 0.771 175.461 174.700 -0.017 0.000 0.958 157 T CA 0.359 62.452 62.100 -0.012 0.000 1.157 157 T CB 1.064 69.927 68.868 -0.009 0.000 0.898 157 T HN 0.294 nan 8.240 nan 0.000 0.536 158 I N 4.675 125.238 120.570 -0.011 0.000 2.301 158 I HA 0.251 4.422 4.170 0.002 0.000 0.292 158 I C 0.410 176.523 176.117 -0.008 0.000 1.046 158 I CA -0.698 60.592 61.300 -0.016 0.000 1.282 158 I CB 0.815 38.808 38.000 -0.011 0.000 1.409 158 I HN 0.390 nan 8.210 nan 0.000 0.484 159 V N 4.430 124.333 119.914 -0.019 0.000 2.472 159 V HA 0.533 4.654 4.120 0.002 0.000 0.290 159 V C -0.217 175.872 176.094 -0.008 0.000 1.037 159 V CA -0.736 61.572 62.300 0.013 0.000 0.908 159 V CB 1.514 33.353 31.823 0.027 0.000 0.985 159 V HN 0.572 nan 8.190 nan 0.000 0.454 160 N N 3.269 121.992 118.700 0.039 0.000 2.438 160 N HA 0.580 5.321 4.740 0.002 0.000 0.282 160 N C -0.799 174.742 175.510 0.053 0.000 1.037 160 N CA -0.278 52.785 53.050 0.022 0.000 0.942 160 N CB 2.039 40.543 38.487 0.027 0.000 1.136 160 N HN 0.664 nan 8.380 nan 0.000 0.481 161 V N 1.157 121.054 119.914 -0.028 0.000 2.495 161 V HA 0.410 4.531 4.120 0.002 0.000 0.298 161 V C -0.204 175.845 176.094 -0.076 0.000 1.031 161 V CA -0.691 61.587 62.300 -0.035 0.000 0.871 161 V CB 1.714 33.424 31.823 -0.188 0.000 0.988 161 V HN 0.830 nan 8.190 nan 0.000 0.432 162 C N 6.094 125.353 119.300 -0.069 0.000 3.309 162 C HA 0.608 5.069 4.460 0.002 0.000 0.335 162 C C -0.792 174.124 174.990 -0.124 0.000 1.018 162 C CA -0.218 58.644 59.018 -0.260 0.000 1.326 162 C CB -0.338 27.247 27.740 -0.258 0.000 1.752 162 C HN 0.683 nan 8.230 nan 0.000 0.567 163 V N 4.383 124.264 119.914 -0.055 0.000 2.459 163 V HA 0.870 4.991 4.120 0.002 0.000 0.295 163 V C 1.106 177.295 176.094 0.159 0.000 1.029 163 V CA 0.802 63.165 62.300 0.105 0.000 0.874 163 V CB 1.442 33.420 31.823 0.258 0.000 0.985 163 V HN 1.227 nan 8.190 nan 0.000 0.438 164 G N 3.026 111.907 108.800 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 0.549 175.506 174.900 0.095 0.000 0.990 164 G CA 0.231 45.412 45.100 0.134 0.000 0.646 164 G HN 0.586 nan 8.290 nan 0.000 0.517 165 E N 0.710 120.947 120.200 0.062 0.000 2.099 165 E HA 0.071 4.421 4.350 0.002 0.000 0.191 165 E C 0.692 177.318 176.600 0.044 0.000 0.962 165 E CA 0.245 56.682 56.400 0.062 0.000 0.826 165 E CB -0.062 29.666 29.700 0.047 0.000 0.788 165 E HN 0.544 nan 8.360 nan 0.000 0.461 166 D N 2.070 122.486 120.400 0.028 0.000 2.399 166 D HA -0.036 4.605 4.640 0.002 0.000 0.241 166 D C 0.504 176.818 176.300 0.023 0.000 1.133 166 D CA 0.145 54.158 54.000 0.022 0.000 0.890 166 D CB 0.773 41.581 40.800 0.013 0.000 1.201 166 D HN -0.024 nan 8.370 nan 0.000 0.432 167 D N 0.982 121.395 120.400 0.021 0.000 2.389 167 D HA -0.114 4.527 4.640 0.002 0.000 0.221 167 D C 0.731 177.036 176.300 0.009 0.000 0.974 167 D CA 0.786 54.797 54.000 0.018 0.000 0.923 167 D CB 0.265 41.077 40.800 0.019 0.000 0.892 167 D HN 0.318 nan 8.370 nan 0.000 0.518 168 N N 0.535 119.239 118.700 0.006 0.000 2.184 168 N HA -0.006 4.735 4.740 0.002 0.000 0.206 168 N C -0.148 175.359 175.510 -0.005 0.000 1.151 168 N CA -0.041 53.008 53.050 -0.001 0.000 0.878 168 N CB 1.044 39.530 38.487 -0.001 0.000 1.014 168 N HN 0.118 nan 8.380 nan 0.000 0.512 169 D N 2.150 122.551 120.400 0.002 0.000 2.304 169 D HA 0.220 4.861 4.640 0.002 0.000 0.247 169 D C -1.788 174.498 176.300 -0.023 0.000 1.089 169 D CA -0.969 53.034 54.000 0.006 0.000 0.910 169 D CB 1.447 42.266 40.800 0.032 0.000 1.199 169 D HN 0.098 nan 8.370 nan 0.000 0.426 170 P HA 0.123 nan 4.420 nan 0.000 0.274 170 P C -0.367 176.785 177.300 -0.247 0.000 1.256 170 P CA -0.406 62.591 63.100 -0.172 0.000 0.795 170 P CB 0.888 32.453 31.700 -0.226 0.000 1.038 171 V N -2.990 116.694 119.914 -0.383 0.000 3.181 171 V HA 0.755 4.876 4.120 0.002 0.000 0.314 171 V C -0.630 175.037 176.094 -0.712 0.000 1.173 171 V CA -0.798 61.312 62.300 -0.317 0.000 1.052 171 V CB 1.339 33.114 31.823 -0.081 0.000 1.123 171 V HN 0.389 nan 8.190 nan 0.000 0.454 172 F N -0.881 119.094 119.950 0.042 0.000 2.675 172 F HA 1.021 5.549 4.527 0.001 0.000 0.324 172 F C 0.603 176.434 175.800 0.053 0.000 1.106 172 F CA 0.006 58.031 58.000 0.042 0.000 0.970 172 F CB 2.159 41.186 39.000 0.044 0.000 1.385 172 F HN 1.091 nan 8.300 nan 0.000 0.489 173 G N -0.383 108.575 108.800 0.263 0.000 2.356 173 G HA2 0.495 4.455 3.960 0.002 0.000 0.294 173 G HA3 0.495 4.455 3.960 0.002 0.000 0.294 173 G C -2.543 172.449 174.900 0.154 0.000 1.423 173 G CA -0.735 44.475 45.100 0.182 0.000 0.806 173 G HN 0.496 nan 8.290 nan 0.000 0.527 174 V N 1.272 121.273 119.914 0.145 0.000 2.427 174 V HA 0.626 4.747 4.120 0.002 0.000 0.286 174 V C 0.915 177.067 176.094 0.097 0.000 1.034 174 V CA -0.162 62.212 62.300 0.123 0.000 0.893 174 V CB 1.189 33.098 31.823 0.144 0.000 0.982 174 V HN 1.153 nan 8.190 nan 0.000 0.452 175 S N 2.836 118.582 115.700 0.076 0.000 2.645 175 S HA 0.642 5.113 4.470 0.002 0.000 0.266 175 S C -0.695 173.937 174.600 0.053 0.000 1.258 175 S CA -0.557 57.678 58.200 0.060 0.000 0.990 175 S CB 1.661 64.891 63.200 0.050 0.000 0.967 175 S HN 0.820 nan 8.310 nan 0.000 0.556 176 D N -0.492 119.934 120.400 0.043 0.000 2.931 176 D HA 0.324 4.965 4.640 0.002 0.000 0.215 176 D C -0.322 175.994 176.300 0.027 0.000 1.297 176 D CA -0.621 53.399 54.000 0.035 0.000 0.892 176 D CB 0.848 41.671 40.800 0.038 0.000 1.642 176 D HN 0.662 nan 8.370 nan 0.000 0.560 177 I N 2.430 123.013 120.570 0.023 0.000 3.017 177 I HA -0.033 4.138 4.170 0.002 0.000 0.310 177 I C 1.047 177.175 176.117 0.017 0.000 1.220 177 I CA -0.114 61.200 61.300 0.023 0.000 1.450 177 I CB -0.188 37.823 38.000 0.018 0.000 1.317 177 I HN 0.339 nan 8.210 nan 0.000 0.570 178 L N 5.010 126.251 121.223 0.029 0.000 2.467 178 L HA 0.195 4.536 4.340 0.002 0.000 0.270 178 L C 1.496 178.343 176.870 -0.038 0.000 1.205 178 L CA -0.891 53.957 54.840 0.013 0.000 0.828 178 L CB 0.716 42.833 42.059 0.096 0.000 1.101 178 L HN 0.669 nan 8.230 nan 0.000 0.479 179 V N -1.017 118.809 119.914 -0.147 0.000 2.568 179 V HA -0.261 3.860 4.120 0.002 0.000 0.253 179 V C 2.249 178.251 176.094 -0.153 0.000 1.072 179 V CA 1.739 63.936 62.300 -0.172 0.000 1.084 179 V CB -1.483 30.197 31.823 -0.239 0.000 0.676 179 V HN 0.973 nan 8.190 nan 0.000 0.469 180 H N 0.328 119.403 119.070 0.008 0.000 2.422 180 H HA 0.011 4.568 4.556 0.002 0.000 0.298 180 H C 1.574 176.906 175.328 0.007 0.000 1.098 180 H CA 2.038 58.090 56.048 0.007 0.000 1.315 180 H CB 0.079 29.845 29.762 0.007 0.000 1.382 180 H HN 0.462 nan 8.280 nan 0.000 0.523 181 L N -0.494 120.794 121.223 0.108 0.000 3.069 181 L HA 0.303 4.644 4.340 0.002 0.000 0.271 181 L C 1.797 178.686 176.870 0.033 0.000 1.201 181 L CA 0.171 55.050 54.840 0.064 0.000 1.015 181 L CB 0.399 42.495 42.059 0.061 0.000 1.371 181 L HN 0.043 nan 8.230 nan 0.000 0.574 182 A N -1.267 121.563 122.820 0.017 0.000 2.259 182 A HA 0.020 4.340 4.320 0.002 0.000 0.208 182 A C 2.288 179.875 177.584 0.004 0.000 1.201 182 A CA 0.990 53.030 52.037 0.005 0.000 0.824 182 A CB -0.271 18.724 19.000 -0.009 0.000 0.838 182 A HN 0.297 nan 8.150 nan 0.000 0.485 183 S N 0.369 116.075 115.700 0.010 0.000 2.368 183 S HA -0.274 4.197 4.470 0.002 0.000 0.226 183 S C 1.813 176.417 174.600 0.007 0.000 1.044 183 S CA 2.078 60.283 58.200 0.009 0.000 1.062 183 S CB -0.293 62.916 63.200 0.015 0.000 0.931 183 S HN 0.703 nan 8.310 nan 0.000 0.440 184 E N 0.321 120.526 120.200 0.007 0.000 2.333 184 E HA -0.081 4.270 4.350 0.002 0.000 0.198 184 E C 1.091 177.691 176.600 0.001 0.000 1.007 184 E CA 0.381 56.783 56.400 0.004 0.000 0.845 184 E CB 0.022 29.724 29.700 0.004 0.000 0.766 184 E HN 0.608 nan 8.360 nan 0.000 0.507 185 Q N 1.107 120.907 119.800 0.000 0.000 2.810 185 Q HA 0.125 4.466 4.340 0.002 0.000 0.236 185 Q C 0.535 176.534 176.000 -0.001 0.000 1.278 185 Q CA -0.217 55.584 55.803 -0.003 0.000 1.065 185 Q CB 0.182 28.918 28.738 -0.003 0.000 1.364 185 Q HN 0.393 nan 8.270 nan 0.000 0.570 186 L N -0.108 121.114 121.223 -0.001 0.000 2.953 186 L HA 0.534 4.875 4.340 0.002 0.000 0.258 186 L C 0.271 177.142 176.870 0.001 0.000 1.100 186 L CA -0.419 54.422 54.840 0.002 0.000 0.971 186 L CB 0.215 42.276 42.059 0.003 0.000 1.474 186 L HN 0.194 nan 8.230 nan 0.000 0.540 187 E N 3.120 123.320 120.200 -0.001 0.000 2.465 187 E HA 0.065 4.416 4.350 0.002 0.000 0.260 187 E C -0.513 176.086 176.600 -0.001 0.000 0.980 187 E CA 0.300 56.699 56.400 -0.002 0.000 0.927 187 E CB 0.253 29.951 29.700 -0.004 0.000 0.934 187 E HN 0.110 nan 8.360 nan 0.000 0.459 188 K N 3.550 123.951 120.400 0.002 0.000 5.135 188 K HA -0.278 4.043 4.320 0.002 0.000 0.556 188 K C 0.543 177.147 176.600 0.007 0.000 1.469 188 K CA 1.071 57.361 56.287 0.004 0.000 1.255 188 K CB -0.309 32.191 32.500 0.002 0.000 1.862 188 K HN 0.759 nan 8.250 nan 0.000 0.289 189 K N 2.312 122.719 120.400 0.011 0.000 2.209 189 K HA -0.130 4.191 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 1.429 57.727 56.287 0.018 0.000 0.940 189 K CB -0.049 32.462 32.500 0.018 0.000 0.729 189 K HN 0.610 nan 8.250 nan 0.000 0.451 190 A N 0.253 123.085 122.820 0.020 0.000 1.985 190 A HA -0.157 4.164 4.320 0.002 0.000 0.223 190 A C 0.676 178.290 177.584 0.050 0.000 1.189 190 A CA 1.988 54.041 52.037 0.028 0.000 0.658 190 A CB -0.233 18.778 19.000 0.018 0.000 0.820 190 A HN 0.286 nan 8.150 nan 0.000 0.464 191 S N -3.088 112.628 115.700 0.027 0.000 2.354 191 S HA 0.374 4.845 4.470 0.002 0.000 0.306 191 S C -0.345 174.229 174.600 -0.042 0.000 0.900 191 S CA -0.337 57.863 58.200 0.001 0.000 0.921 191 S CB 0.976 64.166 63.200 -0.016 0.000 1.209 191 S HN 0.365 nan 8.310 nan 0.000 0.433 192 K N 2.086 122.459 120.400 -0.046 0.000 2.562 192 K HA 0.498 4.819 4.320 0.002 0.000 0.201 192 K C -1.073 175.484 176.600 -0.072 0.000 1.131 192 K CA 0.295 56.551 56.287 -0.050 0.000 1.059 192 K CB 1.054 33.541 32.500 -0.021 0.000 0.913 192 K HN 0.363 nan 8.250 nan 0.000 0.563 193 V N 1.862 121.702 119.914 -0.122 0.000 2.555 193 V HA 0.412 4.533 4.120 0.002 0.000 0.283 193 V C -0.354 175.484 176.094 -0.428 0.000 1.020 193 V CA -0.471 61.736 62.300 -0.155 0.000 0.883 193 V CB 1.456 33.256 31.823 -0.038 0.000 1.030 193 V HN 0.243 nan 8.190 nan 0.000 0.448 194 I N 1.656 121.938 120.570 -0.481 0.000 4.845 194 I HA 0.165 4.336 4.170 0.002 0.000 0.376 194 I C 1.403 177.227 176.117 -0.488 0.000 1.188 194 I CA 0.085 60.875 61.300 -0.850 0.000 1.390 194 I CB 0.462 38.009 38.000 -0.755 0.000 1.939 194 I HN 0.761 nan 8.210 nan 0.000 0.641 195 E N 1.702 121.743 120.200 -0.266 0.000 2.665 195 E HA -0.062 4.289 4.350 0.002 0.000 0.272 195 E C 0.447 176.979 176.600 -0.114 0.000 1.429 195 E CA 0.973 57.283 56.400 -0.150 0.000 1.219 195 E CB 0.207 29.855 29.700 -0.088 0.000 0.952 195 E HN 0.207 nan 8.360 nan 0.000 0.556 196 G N 0.210 108.974 108.800 -0.060 0.000 4.773 196 G HA2 0.112 4.073 3.960 0.002 0.000 0.269 196 G HA3 0.112 4.073 3.960 0.002 0.000 0.269 196 G C -0.611 174.296 174.900 0.012 0.000 0.992 196 G CA -0.362 44.726 45.100 -0.020 0.000 0.775 196 G HN 0.377 nan 8.290 nan 0.000 0.471 197 E N 1.386 121.598 120.200 0.021 0.000 4.170 197 E HA 0.199 4.550 4.350 0.002 0.000 0.215 197 E C -1.149 175.546 176.600 0.158 0.000 1.119 197 E CA -0.476 55.970 56.400 0.078 0.000 1.396 197 E CB 0.223 29.896 29.700 -0.046 0.000 1.182 197 E HN 0.471 nan 8.360 nan 0.000 0.438 198 D N -0.167 120.303 120.400 0.118 0.000 2.592 198 D HA 0.562 5.203 4.640 0.002 0.000 0.259 198 D C 0.251 176.609 176.300 0.097 0.000 1.144 198 D CA -1.297 52.765 54.000 0.103 0.000 1.080 198 D CB 0.887 41.732 40.800 0.075 0.000 1.225 198 D HN -0.052 nan 8.370 nan 0.000 0.619 199 L N 0.835 122.110 121.223 0.087 0.000 2.706 199 L HA -0.108 4.233 4.340 0.002 0.000 0.666 199 L C -1.427 175.478 176.870 0.058 0.000 1.021 199 L CA -0.272 54.622 54.840 0.089 0.000 1.360 199 L CB -1.728 40.382 42.059 0.083 0.000 1.957 199 L HN 0.805 nan 8.230 nan 0.000 0.920 200 N N 5.404 124.144 118.700 0.067 0.000 2.455 200 N HA 0.458 5.199 4.740 0.002 0.000 0.280 200 N C 1.128 176.718 175.510 0.134 0.000 1.055 200 N CA -0.237 52.833 53.050 0.033 0.000 0.961 200 N CB 1.103 39.596 38.487 0.009 0.000 1.121 200 N HN 0.792 nan 8.380 nan 0.000 0.476 201 I N -1.164 119.480 120.570 0.124 0.000 3.956 201 I HA 0.325 4.496 4.170 0.002 0.000 0.333 201 I C -0.109 176.114 176.117 0.178 0.000 1.302 201 I CA -0.383 61.092 61.300 0.291 0.000 1.122 201 I CB -0.197 37.947 38.000 0.240 0.000 1.013 201 I HN 0.482 nan 8.210 nan 0.000 0.405 202 L N -0.808 120.457 121.223 0.070 0.000 2.735 202 L HA 0.610 4.951 4.340 0.002 0.000 0.258 202 L C -1.652 175.224 176.870 0.010 0.000 0.920 202 L CA -0.727 54.136 54.840 0.037 0.000 0.958 202 L CB 1.408 43.495 42.059 0.047 0.000 1.499 202 L HN -0.032 nan 8.230 nan 0.000 0.441 203 I N 1.707 122.279 120.570 0.005 0.000 3.501 203 I HA 0.912 5.083 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 1.057 62.358 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 0.985 nan 8.210 nan 0.000 0.574 204 G N 1.006 109.809 108.800 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 0.592 175.499 174.900 0.012 0.000 0.920 204 G CA 1.082 46.187 45.100 0.009 0.000 0.758 204 G HN 1.166 nan 8.290 nan 0.000 1.160 205 S N -0.598 115.109 115.700 0.010 0.000 3.348 205 S HA -0.227 4.244 4.470 0.002 0.000 0.366 205 S C 0.298 174.910 174.600 0.020 0.000 0.953 205 S CA 1.042 59.249 58.200 0.012 0.000 1.255 205 S CB -1.238 61.968 63.200 0.010 0.000 0.906 205 S HN 1.283 nan 8.310 nan 0.000 0.495 206 I N 1.128 121.711 120.570 0.023 0.000 2.355 206 I HA 0.620 4.791 4.170 0.002 0.000 0.288 206 I C -2.307 173.832 176.117 0.036 0.000 0.999 206 I CA -1.761 59.559 61.300 0.033 0.000 1.163 206 I CB 2.029 40.047 38.000 0.029 0.000 1.316 206 I HN 0.081 nan 8.210 nan 0.000 0.454 207 P HA 0.263 nan 4.420 nan 0.000 0.295 207 P C -1.607 175.732 177.300 0.064 0.000 1.074 207 P CA -0.386 62.756 63.100 0.070 0.000 0.668 207 P CB 1.334 33.102 31.700 0.114 0.000 1.696 208 L N 1.367 122.654 121.223 0.106 0.000 2.257 208 L HA 0.435 4.776 4.340 0.002 0.000 0.290 208 L C 0.350 177.278 176.870 0.097 0.000 1.044 208 L CA -0.038 54.842 54.840 0.067 0.000 0.810 208 L CB -0.301 41.747 42.059 -0.018 0.000 1.193 208 L HN 0.270 nan 8.230 nan 0.000 0.425 209 K N 2.556 122.990 120.400 0.055 0.000 3.185 209 K HA -0.266 4.055 4.320 0.002 0.000 0.298 209 K C 0.016 176.646 176.600 0.049 0.000 1.178 209 K CA 1.153 57.468 56.287 0.048 0.000 0.882 209 K CB -1.915 30.615 32.500 0.051 0.000 1.218 209 K HN 0.952 nan 8.250 nan 0.000 0.454 210 D N -1.697 118.738 120.400 0.058 0.000 2.701 210 D HA -0.176 4.465 4.640 0.002 0.000 0.235 210 D C 0.663 176.986 176.300 0.038 0.000 1.155 210 D CA 1.531 55.559 54.000 0.047 0.000 0.649 210 D CB -1.782 39.037 40.800 0.031 0.000 1.050 210 D HN 0.605 nan 8.370 nan 0.000 0.425 211 G N 0.212 109.041 108.800 0.048 0.000 3.574 211 G HA2 0.202 4.163 3.960 0.002 0.000 0.262 211 G HA3 0.202 4.163 3.960 0.002 0.000 0.262 211 G C 0.724 175.616 174.900 -0.013 0.000 1.231 211 G CA -0.054 45.058 45.100 0.020 0.000 1.608 211 G HN 0.171 nan 8.290 nan 0.000 0.628 212 E N 0.464 120.660 120.200 -0.007 0.000 3.454 212 E HA -0.282 4.069 4.350 0.002 0.000 0.262 212 E C 0.344 176.913 176.600 -0.052 0.000 1.466 212 E CA 1.414 57.802 56.400 -0.021 0.000 2.118 212 E CB -0.809 28.877 29.700 -0.024 0.000 2.041 212 E HN 0.742 nan 8.360 nan 0.000 0.490 213 E N 0.513 120.676 120.200 -0.061 0.000 6.890 213 E HA -0.227 4.124 4.350 0.002 0.000 0.195 213 E C 0.423 176.997 176.600 -0.044 0.000 1.108 213 E CA 0.911 57.260 56.400 -0.085 0.000 1.547 213 E CB -0.346 29.232 29.700 -0.202 0.000 0.935 213 E HN 0.452 nan 8.360 nan 0.000 0.290 214 K N 1.967 122.354 120.400 -0.021 0.000 2.054 214 K HA -0.292 4.029 4.320 0.002 0.000 0.227 214 K C 0.773 177.382 176.600 0.014 0.000 1.019 214 K CA 2.552 58.839 56.287 0.000 0.000 0.978 214 K CB -0.367 32.136 32.500 0.005 0.000 0.782 214 K HN 0.633 nan 8.250 nan 0.000 0.454 215 Q N 1.284 121.097 119.800 0.021 0.000 3.107 215 Q HA 0.034 4.375 4.340 0.002 0.000 0.268 215 Q C 0.597 176.639 176.000 0.069 0.000 1.382 215 Q CA 0.094 55.924 55.803 0.046 0.000 0.927 215 Q CB 0.091 28.864 28.738 0.059 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.073 120.508 120.400 0.059 0.000 2.007 216 K HA -0.113 4.208 4.320 0.002 0.000 0.206 216 K C 1.832 178.492 176.600 0.100 0.000 1.047 216 K CA 1.040 57.380 56.287 0.089 0.000 0.937 216 K CB 0.098 32.633 32.500 0.058 0.000 0.718 216 K HN 0.207 nan 8.250 nan 0.000 0.438 217 V N 2.289 122.239 119.914 0.060 0.000 2.324 217 V HA -0.314 3.807 4.120 0.002 0.000 0.250 217 V C 2.404 178.527 176.094 0.047 0.000 1.060 217 V CA 1.865 64.191 62.300 0.043 0.000 1.042 217 V CB -0.474 31.360 31.823 0.019 0.000 0.650 217 V HN 0.372 nan 8.190 nan 0.000 0.450 218 K N -0.292 120.142 120.400 0.056 0.000 1.973 218 K HA -0.285 4.036 4.320 0.002 0.000 0.212 218 K C 2.319 178.978 176.600 0.098 0.000 1.047 218 K CA 2.148 58.472 56.287 0.060 0.000 0.937 218 K CB -0.415 32.126 32.500 0.067 0.000 0.721 218 K HN 0.562 nan 8.250 nan 0.000 0.440 219 H N 0.760 119.849 119.070 0.032 0.000 2.362 219 H HA -0.205 4.352 4.556 0.001 0.000 0.294 219 H C 1.893 177.243 175.328 0.037 0.000 1.113 219 H CA 2.485 58.554 56.048 0.036 0.000 1.253 219 H CB -0.462 29.317 29.762 0.029 0.000 1.363 219 H HN 0.430 nan 8.280 nan 0.000 0.494 220 N N -0.455 118.248 118.700 0.004 0.000 2.084 220 N HA -0.137 4.604 4.740 0.002 0.000 0.190 220 N C 1.928 177.412 175.510 -0.043 0.000 1.030 220 N CA 1.431 54.452 53.050 -0.048 0.000 0.849 220 N CB -0.438 38.058 38.487 0.015 0.000 1.012 220 N HN 0.385 nan 8.380 nan 0.000 0.423 221 I N 0.007 120.580 120.570 0.004 0.000 2.226 221 I HA -0.133 4.038 4.170 0.002 0.000 0.245 221 I C 2.141 178.281 176.117 0.039 0.000 1.100 221 I CA 1.009 62.329 61.300 0.033 0.000 1.374 221 I CB -0.445 37.587 38.000 0.052 0.000 1.057 221 I HN 0.293 nan 8.210 nan 0.000 0.413 222 M N 0.518 120.132 119.600 0.023 0.000 2.108 222 M HA -0.233 4.248 4.480 0.002 0.000 0.261 222 M C 2.193 178.484 176.300 -0.015 0.000 1.066 222 M CA 1.779 57.103 55.300 0.040 0.000 1.107 222 M CB -0.724 31.903 32.600 0.045 0.000 1.356 222 M HN 0.149 nan 8.290 nan 0.000 0.406 223 K N 0.293 120.632 120.400 -0.102 0.000 2.057 223 K HA -0.139 4.181 4.320 0.002 0.000 0.207 223 K C 1.888 178.465 176.600 -0.038 0.000 1.049 223 K CA 1.784 58.006 56.287 -0.108 0.000 0.931 223 K CB -0.624 31.760 32.500 -0.194 0.000 0.714 223 K HN 0.501 nan 8.250 nan 0.000 0.440 224 I N 1.051 121.611 120.570 -0.015 0.000 2.226 224 I HA -0.267 3.904 4.170 0.002 0.000 0.245 224 I C 2.274 178.421 176.117 0.050 0.000 1.100 224 I CA 0.634 61.942 61.300 0.014 0.000 1.374 224 I CB -0.145 37.873 38.000 0.031 0.000 1.057 224 I HN 0.087 nan 8.210 nan 0.000 0.413 225 L N 0.830 122.105 121.223 0.086 0.000 2.376 225 L HA -0.137 4.204 4.340 0.002 0.000 0.219 225 L C 1.988 178.946 176.870 0.146 0.000 1.133 225 L CA 1.423 56.361 54.840 0.164 0.000 0.816 225 L CB -0.770 41.388 42.059 0.164 0.000 0.933 225 L HN 0.257 nan 8.230 nan 0.000 0.449 226 N N -0.603 118.132 118.700 0.059 0.000 2.251 226 N HA -0.145 4.596 4.740 0.002 0.000 0.181 226 N C 1.705 177.224 175.510 0.015 0.000 1.019 226 N CA 1.121 54.190 53.050 0.032 0.000 0.862 226 N CB 0.120 38.606 38.487 -0.002 0.000 0.992 226 N HN 0.328 nan 8.380 nan 0.000 0.429 227 E N 0.097 120.292 120.200 -0.008 0.000 2.038 227 E HA -0.127 4.224 4.350 0.002 0.000 0.195 227 E C 0.177 176.729 176.600 -0.079 0.000 1.000 227 E CA 1.046 57.424 56.400 -0.037 0.000 0.803 227 E CB -0.007 29.669 29.700 -0.039 0.000 0.750 227 E HN 0.386 nan 8.360 nan 0.000 0.448 228 K N -0.022 120.299 120.400 -0.132 0.000 2.168 228 K HA 0.187 4.508 4.320 0.002 0.000 0.258 228 K C -0.339 176.084 176.600 -0.296 0.000 1.010 228 K CA -0.230 55.831 56.287 -0.377 0.000 0.929 228 K CB 0.535 32.650 32.500 -0.642 0.000 0.998 228 K HN 0.037 nan 8.250 nan 0.000 0.479 229 Y N -0.269 120.012 120.300 -0.033 0.000 2.896 229 Y HA -0.440 4.111 4.550 0.002 0.000 0.466 229 Y C 0.713 176.584 175.900 -0.049 0.000 1.196 229 Y CA 1.134 59.205 58.100 -0.047 0.000 2.514 229 Y CB -0.779 37.642 38.460 -0.065 0.000 1.231 229 Y HN 0.780 nan 8.280 nan 0.000 0.632 230 D N -0.324 120.162 120.400 0.142 0.000 4.356 230 D HA 0.176 4.817 4.640 0.002 0.000 0.212 230 D C -0.837 175.461 176.300 -0.003 0.000 1.367 230 D CA 0.518 54.542 54.000 0.041 0.000 0.791 230 D CB -0.857 39.955 40.800 0.020 0.000 1.503 230 D HN 0.609 nan 8.370 nan 0.000 0.800 231 I N -1.301 119.253 120.570 -0.028 0.000 3.078 231 I HA 0.755 4.926 4.170 0.002 0.000 0.318 231 I C 0.542 176.595 176.117 -0.107 0.000 1.016 231 I CA -0.572 60.651 61.300 -0.128 0.000 1.130 231 I CB 1.522 39.345 38.000 -0.295 0.000 1.397 231 I HN 0.035 nan 8.210 nan 0.000 0.570 232 S N -0.141 115.476 115.700 -0.138 0.000 2.745 232 S HA 0.338 4.809 4.470 0.002 0.000 0.306 232 S C 0.555 175.117 174.600 -0.064 0.000 1.137 232 S CA -0.694 57.468 58.200 -0.063 0.000 0.900 232 S CB 1.630 64.814 63.200 -0.028 0.000 1.176 232 S HN 0.776 nan 8.310 nan 0.000 0.520 233 E N 0.470 120.705 120.200 0.058 0.000 2.160 233 E HA -0.140 4.211 4.350 0.002 0.000 0.195 233 E C 1.005 177.731 176.600 0.210 0.000 0.991 233 E CA 0.950 57.468 56.400 0.197 0.000 0.810 233 E CB -0.017 29.789 29.700 0.176 0.000 0.742 233 E HN 0.719 nan 8.360 nan 0.000 0.466 234 E N -0.480 119.766 120.200 0.077 0.000 4.471 234 E HA -0.117 4.234 4.350 0.002 0.000 0.438 234 E C 0.303 176.883 176.600 -0.033 0.000 1.497 234 E CA 0.423 56.857 56.400 0.057 0.000 2.657 234 E CB 0.404 30.117 29.700 0.022 0.000 1.488 234 E HN -0.059 nan 8.360 nan 0.000 0.743 235 D N -1.698 118.669 120.400 -0.054 0.000 2.845 235 D HA -0.273 4.368 4.640 0.002 0.000 0.167 235 D C 1.131 177.358 176.300 -0.123 0.000 1.672 235 D CA 1.977 55.896 54.000 -0.135 0.000 1.924 235 D CB -1.512 39.133 40.800 -0.258 0.000 1.372 235 D HN 0.417 nan 8.370 nan 0.000 0.423 236 F N 0.948 120.874 119.950 -0.040 0.000 2.216 236 F HA -0.154 4.375 4.527 0.002 0.000 0.300 236 F C 2.591 178.365 175.800 -0.044 0.000 1.085 236 F CA 1.023 58.994 58.000 -0.049 0.000 1.326 236 F CB -0.028 38.950 39.000 -0.037 0.000 1.027 236 F HN -0.003 nan 8.300 nan 0.000 0.497 237 V N -0.629 119.372 119.914 0.145 0.000 2.332 237 V HA -0.274 3.847 4.120 0.002 0.000 0.248 237 V C 1.626 177.737 176.094 0.028 0.000 1.055 237 V CA 2.036 64.376 62.300 0.068 0.000 1.038 237 V CB -0.842 31.006 31.823 0.042 0.000 0.651 237 V HN 0.430 nan 8.190 nan 0.000 0.450 238 S N -0.784 114.921 115.700 0.008 0.000 2.481 238 S HA 0.717 5.188 4.470 0.002 0.000 0.243 238 S C -0.023 174.561 174.600 -0.028 0.000 1.152 238 S CA 0.053 58.244 58.200 -0.016 0.000 1.168 238 S CB 0.381 63.565 63.200 -0.026 0.000 0.835 238 S HN 0.504 nan 8.310 nan 0.000 0.474 239 A N 0.837 123.655 122.820 -0.003 0.000 2.312 239 A HA 0.870 5.191 4.320 0.002 0.000 0.310 239 A C -0.469 177.108 177.584 -0.012 0.000 1.139 239 A CA -0.731 51.299 52.037 -0.011 0.000 0.886 239 A CB 1.019 20.050 19.000 0.052 0.000 1.350 239 A HN 0.360 nan 8.150 nan 0.000 0.479 240 E N 0.551 120.738 120.200 -0.022 0.000 2.593 240 E HA 0.452 4.803 4.350 0.002 0.000 0.232 240 E C -1.122 175.458 176.600 -0.034 0.000 1.026 240 E CA -0.613 55.764 56.400 -0.039 0.000 0.772 240 E CB -0.073 29.598 29.700 -0.049 0.000 1.310 240 E HN 0.535 nan 8.360 nan 0.000 0.413 241 L N 1.404 122.607 121.223 -0.033 0.000 2.653 241 L HA 0.265 4.606 4.340 0.002 0.000 0.288 241 L C -0.107 176.733 176.870 -0.049 0.000 1.243 241 L CA 0.704 55.521 54.840 -0.038 0.000 0.906 241 L CB 0.028 42.056 42.059 -0.052 0.000 1.154 241 L HN 0.298 nan 8.230 nan 0.000 0.498 242 E N 3.845 124.028 120.200 -0.029 0.000 2.565 242 E HA 0.380 4.731 4.350 0.002 0.000 0.343 242 E C -1.438 175.170 176.600 0.013 0.000 0.968 242 E CA -0.282 56.112 56.400 -0.010 0.000 0.773 242 E CB 1.295 31.009 29.700 0.022 0.000 1.513 242 E HN 0.555 nan 8.360 nan 0.000 0.384 243 I N 2.174 122.750 120.570 0.009 0.000 2.339 243 I HA 0.412 4.583 4.170 0.002 0.000 0.290 243 I C -0.192 175.966 176.117 0.068 0.000 0.994 243 I CA -0.808 60.518 61.300 0.044 0.000 1.191 243 I CB 1.755 39.791 38.000 0.060 0.000 1.343 243 I HN 0.111 nan 8.210 nan 0.000 0.458 244 V N 7.858 127.763 119.914 -0.014 0.000 3.049 244 V HA 0.555 4.676 4.120 0.002 0.000 0.309 244 V C -2.336 173.577 176.094 -0.302 0.000 1.148 244 V CA -1.770 60.366 62.300 -0.272 0.000 0.990 244 V CB 2.982 34.439 31.823 -0.611 0.000 1.039 244 V HN 0.541 nan 8.190 nan 0.000 0.430 245 P HA 0.179 nan 4.420 nan 0.000 0.266 245 P C -0.723 176.431 177.300 -0.244 0.000 1.195 245 P CA 0.195 63.052 63.100 -0.405 0.000 0.768 245 P CB 0.801 32.078 31.700 -0.703 0.000 0.838 246 A N 2.569 125.386 122.820 -0.005 0.000 2.286 246 A HA 0.737 5.058 4.320 0.002 0.000 0.286 246 A C 0.618 178.312 177.584 0.183 0.000 1.097 246 A CA 0.213 52.298 52.037 0.081 0.000 0.821 246 A CB -0.116 18.955 19.000 0.119 0.000 1.076 246 A HN 0.883 nan 8.150 nan 0.000 0.490 247 G N 0.499 109.398 108.800 0.164 0.000 2.640 247 G HA2 0.080 4.040 3.960 0.002 0.000 0.686 247 G HA3 0.080 4.040 3.960 0.002 0.000 0.686 247 G C -0.814 174.215 174.900 0.214 0.000 1.229 247 G CA -0.544 44.701 45.100 0.242 0.000 0.796 247 G HN 0.875 nan 8.290 nan 0.000 0.654 248 K N 0.758 121.253 120.400 0.158 0.000 2.126 248 K HA 0.694 5.015 4.320 0.002 0.000 0.257 248 K C 0.959 177.644 176.600 0.141 0.000 1.007 248 K CA 0.050 56.367 56.287 0.051 0.000 0.928 248 K CB 1.147 33.630 32.500 -0.029 0.000 1.013 248 K HN 1.196 nan 8.250 nan 0.000 0.473 249 A N 2.217 125.025 122.820 -0.021 0.000 2.406 249 A HA 0.203 4.524 4.320 0.002 0.000 0.243 249 A C -0.032 177.712 177.584 0.267 0.000 1.082 249 A CA 0.032 52.152 52.037 0.138 0.000 0.786 249 A CB 0.311 19.292 19.000 -0.032 0.000 1.029 249 A HN 0.604 nan 8.150 nan 0.000 0.495 250 R N 0.062 120.881 120.500 0.531 0.000 2.869 250 R HA 0.340 4.681 4.340 0.002 0.000 0.263 250 R C -1.510 175.071 176.300 0.468 0.000 1.066 250 R CA -0.928 55.537 56.100 0.608 0.000 0.960 250 R CB 0.868 31.340 30.300 0.287 0.000 1.221 250 R HN 0.757 nan 8.270 nan 0.000 0.474 251 D N 1.306 121.828 120.400 0.203 0.000 2.348 251 D HA 0.110 4.751 4.640 0.002 0.000 0.253 251 D C -0.822 175.548 176.300 0.116 0.000 1.161 251 D CA 0.412 54.453 54.000 0.069 0.000 0.876 251 D CB 0.506 41.270 40.800 -0.060 0.000 1.160 251 D HN 0.236 nan 8.370 nan 0.000 0.459 252 Y N 1.450 121.778 120.300 0.048 0.000 2.331 252 Y HA 0.449 5.000 4.550 0.002 0.000 0.338 252 Y C 0.481 176.378 175.900 -0.004 0.000 0.992 252 Y CA 0.225 58.336 58.100 0.018 0.000 1.121 252 Y CB 1.187 39.681 38.460 0.057 0.000 1.184 252 Y HN 0.609 nan 8.280 nan 0.000 0.469 253 G N 4.119 112.543 108.800 -0.625 0.000 2.650 253 G HA2 -0.240 3.720 3.960 0.002 0.000 0.686 253 G HA3 -0.240 3.720 3.960 0.002 0.000 0.686 253 G C -0.408 174.355 174.900 -0.228 0.000 1.205 253 G CA -0.545 44.322 45.100 -0.388 0.000 0.781 253 G HN 0.567 nan 8.290 nan 0.000 0.648 254 F N 0.826 120.680 119.950 -0.160 0.000 2.333 254 F HA 0.059 4.587 4.527 0.002 0.000 0.300 254 F C 2.348 178.086 175.800 -0.104 0.000 1.083 254 F CA 1.947 59.874 58.000 -0.121 0.000 1.395 254 F CB 0.156 39.095 39.000 -0.101 0.000 1.056 254 F HN 0.578 nan 8.300 nan 0.000 0.529 255 D N -1.436 119.010 120.400 0.078 0.000 2.424 255 D HA 0.050 4.691 4.640 0.002 0.000 0.220 255 D C 0.553 176.830 176.300 -0.038 0.000 1.150 255 D CA -0.219 53.773 54.000 -0.013 0.000 0.831 255 D CB -0.553 40.196 40.800 -0.085 0.000 0.981 255 D HN 0.091 nan 8.370 nan 0.000 0.500 256 R N 0.083 120.576 120.500 -0.012 0.000 3.610 256 R HA -0.201 4.140 4.340 0.002 0.000 0.274 256 R C 0.827 177.166 176.300 0.066 0.000 1.123 256 R CA 0.907 57.010 56.100 0.004 0.000 0.747 256 R CB -2.398 27.887 30.300 -0.025 0.000 1.149 256 R HN 0.482 nan 8.270 nan 0.000 0.471 257 S N -1.427 114.321 115.700 0.080 0.000 2.470 257 S HA 0.081 4.552 4.470 0.002 0.000 0.225 257 S C 0.887 175.697 174.600 0.349 0.000 1.006 257 S CA 0.205 58.520 58.200 0.192 0.000 0.934 257 S CB 0.320 63.519 63.200 -0.002 0.000 0.778 257 S HN 0.267 nan 8.310 nan 0.000 0.517 258 M N 0.808 120.579 119.600 0.286 0.000 2.821 258 M HA 0.619 5.100 4.480 0.002 0.000 0.304 258 M C -1.434 175.042 176.300 0.293 0.000 1.233 258 M CA -0.780 54.705 55.300 0.308 0.000 0.851 258 M CB 2.438 35.237 32.600 0.332 0.000 1.723 258 M HN -0.133 nan 8.290 nan 0.000 0.493 259 V N 1.239 121.311 119.914 0.263 0.000 2.577 259 V HA 0.520 4.641 4.120 0.002 0.000 0.303 259 V C -0.973 175.264 176.094 0.239 0.000 1.042 259 V CA -0.612 61.857 62.300 0.281 0.000 0.872 259 V CB 1.774 33.767 31.823 0.283 0.000 0.998 259 V HN 0.884 nan 8.190 nan 0.000 0.423 260 M N 4.111 123.894 119.600 0.305 0.000 2.205 260 M HA 0.810 5.291 4.480 0.002 0.000 0.344 260 M C -0.012 176.546 176.300 0.431 0.000 1.085 260 M CA 0.110 55.581 55.300 0.285 0.000 1.001 260 M CB 1.326 34.105 32.600 0.298 0.000 1.626 260 M HN 0.916 nan 8.290 nan 0.000 0.442 261 G N 2.888 111.902 108.800 0.357 0.000 2.523 261 G HA2 0.271 4.232 3.960 0.002 0.000 0.291 261 G HA3 0.271 4.232 3.960 0.002 0.000 0.291 261 G C -2.651 172.210 174.900 -0.066 0.000 1.450 261 G CA -0.711 44.513 45.100 0.207 0.000 0.790 261 G HN 0.702 nan 8.290 nan 0.000 0.496 262 Y N 0.486 120.520 120.300 -0.443 0.000 2.301 262 Y HA 0.458 5.008 4.550 0.001 0.000 0.328 262 Y C 1.378 177.150 175.900 -0.213 0.000 1.242 262 Y CA 1.382 59.227 58.100 -0.425 0.000 1.323 262 Y CB 1.564 39.674 38.460 -0.584 0.000 1.266 262 Y HN 1.883 nan 8.280 nan 0.000 0.527 263 G N 3.386 111.500 108.800 -1.143 0.000 2.234 263 G HA2 -0.342 3.619 3.960 0.002 0.000 0.260 263 G HA3 -0.342 3.619 3.960 0.002 0.000 0.260 263 G C 1.101 175.799 174.900 -0.337 0.000 0.987 263 G CA 0.576 45.206 45.100 -0.783 0.000 0.625 263 G HN 0.646 nan 8.290 nan 0.000 0.532 264 Q N 0.442 120.105 119.800 -0.229 0.000 2.224 264 Q HA -0.194 4.147 4.340 0.002 0.000 0.213 264 Q C 1.080 177.026 176.000 -0.089 0.000 0.998 264 Q CA 1.514 57.252 55.803 -0.107 0.000 0.895 264 Q CB -0.398 28.308 28.738 -0.053 0.000 0.926 264 Q HN 0.732 nan 8.270 nan 0.000 0.417 265 D N 1.004 121.354 120.400 -0.084 0.000 2.455 265 D HA -0.094 4.547 4.640 0.002 0.000 0.265 265 D C 0.370 176.616 176.300 -0.090 0.000 1.284 265 D CA 0.812 54.804 54.000 -0.014 0.000 0.944 265 D CB 0.223 41.094 40.800 0.119 0.000 1.121 265 D HN 0.189 nan 8.370 nan 0.000 0.525 266 D N 2.347 122.670 120.400 -0.128 0.000 2.463 266 D HA -0.319 4.322 4.640 0.002 0.000 0.165 266 D C 1.445 177.610 176.300 -0.225 0.000 1.471 266 D CA 1.931 55.771 54.000 -0.267 0.000 1.333 266 D CB -0.729 39.614 40.800 -0.761 0.000 1.227 266 D HN 0.572 nan 8.370 nan 0.000 0.427 267 R N 0.458 120.846 120.500 -0.186 0.000 2.193 267 R HA -0.008 4.333 4.340 0.002 0.000 0.229 267 R C 2.561 178.849 176.300 -0.021 0.000 1.110 267 R CA 1.424 57.456 56.100 -0.114 0.000 0.988 267 R CB -0.325 29.901 30.300 -0.124 0.000 0.871 267 R HN 0.589 nan 8.270 nan 0.000 0.458 268 I N -0.513 120.049 120.570 -0.015 0.000 2.353 268 I HA -0.275 3.896 4.170 0.002 0.000 0.248 268 I C 1.586 177.772 176.117 0.115 0.000 1.119 268 I CA 1.006 62.341 61.300 0.058 0.000 1.417 268 I CB 0.043 38.063 38.000 0.033 0.000 1.078 268 I HN 0.323 nan 8.210 nan 0.000 0.421 269 C N 0.938 120.277 119.300 0.065 0.000 2.466 269 C HA 0.038 4.499 4.460 0.002 0.000 0.278 269 C C 3.057 178.140 174.990 0.155 0.000 1.288 269 C CA 0.793 59.893 59.018 0.137 0.000 1.722 269 C CB -1.203 26.587 27.740 0.083 0.000 2.017 269 C HN 0.659 nan 8.230 nan 0.000 0.488 270 A N -0.985 121.867 122.820 0.053 0.000 2.024 270 A HA -0.218 4.103 4.320 0.002 0.000 0.220 270 A C 1.910 179.560 177.584 0.111 0.000 1.164 270 A CA 1.678 53.735 52.037 0.033 0.000 0.643 270 A CB -0.709 18.267 19.000 -0.039 0.000 0.806 270 A HN 0.696 nan 8.150 nan 0.000 0.451 271 Y N 1.208 121.542 120.300 0.056 0.000 2.177 271 Y HA -0.131 4.420 4.550 0.002 0.000 0.291 271 Y C 2.988 179.020 175.900 0.221 0.000 1.117 271 Y CA 2.304 60.469 58.100 0.108 0.000 1.114 271 Y CB -0.687 37.809 38.460 0.060 0.000 1.017 271 Y HN 0.422 nan 8.280 nan 0.000 0.505 272 T N -1.675 113.009 114.554 0.217 0.000 2.720 272 T HA -0.243 4.108 4.350 0.002 0.000 0.268 272 T C 2.111 176.949 174.700 0.229 0.000 1.037 272 T CA 1.904 64.096 62.100 0.153 0.000 1.144 272 T CB -1.257 67.661 68.868 0.083 0.000 0.864 272 T HN 0.461 nan 8.240 nan 0.000 0.444 273 S N 1.141 117.058 115.700 0.362 0.000 2.400 273 S HA -0.096 4.375 4.470 0.002 0.000 0.232 273 S C 1.722 176.385 174.600 0.106 0.000 1.025 273 S CA 0.913 59.249 58.200 0.227 0.000 0.993 273 S CB -1.053 62.123 63.200 -0.040 0.000 0.808 273 S HN 0.505 nan 8.310 nan 0.000 0.478 274 F N 2.730 122.612 119.950 -0.113 0.000 2.039 274 F HA 0.025 4.553 4.527 0.002 0.000 0.294 274 F C 2.472 178.162 175.800 -0.183 0.000 1.130 274 F CA 1.813 59.702 58.000 -0.185 0.000 1.189 274 F CB -0.660 38.166 39.000 -0.290 0.000 0.983 274 F HN 0.156 nan 8.300 nan 0.000 0.471 275 E N 0.434 120.483 120.200 -0.251 0.000 2.070 275 E HA -0.288 4.063 4.350 0.002 0.000 0.197 275 E C 2.344 178.847 176.600 -0.161 0.000 1.004 275 E CA 1.226 57.464 56.400 -0.270 0.000 0.805 275 E CB -0.623 28.991 29.700 -0.143 0.000 0.744 275 E HN 0.515 nan 8.360 nan 0.000 0.451 276 A N 1.465 124.258 122.820 -0.044 0.000 1.859 276 A HA -0.277 4.044 4.320 0.002 0.000 0.217 276 A C 2.190 179.761 177.584 -0.022 0.000 1.198 276 A CA 2.261 54.311 52.037 0.022 0.000 0.629 276 A CB -0.609 18.483 19.000 0.152 0.000 0.830 276 A HN 0.267 nan 8.150 nan 0.000 0.446 277 M N -0.470 119.095 119.600 -0.058 0.000 2.159 277 M HA -0.059 4.422 4.480 0.002 0.000 0.263 277 M C 1.928 178.161 176.300 -0.111 0.000 1.063 277 M CA 1.813 57.073 55.300 -0.066 0.000 1.110 277 M CB -0.606 31.949 32.600 -0.074 0.000 1.374 277 M HN 0.455 nan 8.290 nan 0.000 0.411 278 L N 0.383 121.431 121.223 -0.292 0.000 1.976 278 L HA -0.169 4.172 4.340 0.002 0.000 0.209 278 L C 1.716 178.531 176.870 -0.091 0.000 1.071 278 L CA 1.995 56.660 54.840 -0.291 0.000 0.746 278 L CB -0.633 41.052 42.059 -0.623 0.000 0.890 278 L HN 0.574 nan 8.230 nan 0.000 0.432 279 E N -0.334 119.815 120.200 -0.084 0.000 2.301 279 E HA -0.054 4.297 4.350 0.002 0.000 0.195 279 E C 0.207 176.809 176.600 0.002 0.000 1.171 279 E CA -0.194 56.195 56.400 -0.018 0.000 1.142 279 E CB -0.093 29.605 29.700 -0.002 0.000 1.218 279 E HN 0.240 nan 8.360 nan 0.000 0.448 280 M N 3.278 122.882 119.600 0.006 0.000 2.080 280 M HA 0.200 4.681 4.480 0.002 0.000 0.350 280 M C -0.770 175.540 176.300 0.017 0.000 1.143 280 M CA -0.308 55.002 55.300 0.016 0.000 1.064 280 M CB 0.843 33.456 32.600 0.022 0.000 1.429 280 M HN 0.157 nan 8.290 nan 0.000 0.418 281 K N 2.894 123.301 120.400 0.011 0.000 2.221 281 K HA 0.424 4.745 4.320 0.002 0.000 0.243 281 K C -0.034 176.564 176.600 -0.002 0.000 0.968 281 K CA -0.790 55.499 56.287 0.003 0.000 0.846 281 K CB 1.279 33.782 32.500 0.005 0.000 1.141 281 K HN 0.637 nan 8.250 nan 0.000 0.434 282 N N 0.374 119.069 118.700 -0.009 0.000 2.522 282 N HA -0.191 4.550 4.740 0.002 0.000 0.281 282 N C -1.696 173.803 175.510 -0.017 0.000 1.267 282 N CA 0.744 53.786 53.050 -0.013 0.000 0.675 282 N CB -0.706 37.775 38.487 -0.009 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.148 125.954 122.820 -0.022 0.000 2.292 283 A HA 0.414 4.735 4.320 0.002 0.000 0.319 283 A C 1.131 178.689 177.584 -0.044 0.000 1.206 283 A CA -0.566 51.453 52.037 -0.031 0.000 0.835 283 A CB 1.224 20.209 19.000 -0.024 0.000 1.164 283 A HN 0.526 nan 8.150 nan 0.000 0.505 284 K N 1.243 121.610 120.400 -0.055 0.000 2.044 284 K HA 0.059 4.380 4.320 0.002 0.000 0.204 284 K C 0.341 176.890 176.600 -0.085 0.000 1.045 284 K CA 1.215 57.464 56.287 -0.063 0.000 0.951 284 K CB 0.002 32.464 32.500 -0.064 0.000 0.738 284 K HN 0.686 nan 8.250 nan 0.000 0.443 285 K N 1.363 121.701 120.400 -0.103 0.000 2.323 285 K HA 0.170 4.491 4.320 0.002 0.000 0.259 285 K C -1.176 175.343 176.600 -0.135 0.000 0.947 285 K CA -0.226 55.977 56.287 -0.141 0.000 0.819 285 K CB 1.423 33.828 32.500 -0.159 0.000 1.109 285 K HN -0.122 nan 8.250 nan 0.000 0.429 286 T N 3.393 117.844 114.554 -0.170 0.000 2.800 286 T HA -0.038 4.313 4.350 0.002 0.000 0.283 286 T C 0.304 174.983 174.700 -0.035 0.000 0.999 286 T CA -0.064 61.970 62.100 -0.110 0.000 1.176 286 T CB -0.971 67.795 68.868 -0.171 0.000 0.973 286 T HN 0.653 nan 8.240 nan 0.000 0.519 287 C N 4.346 123.672 119.300 0.045 0.000 2.493 287 C HA 0.922 5.383 4.460 0.002 0.000 0.326 287 C C -0.123 174.910 174.990 0.073 0.000 1.200 287 C CA -1.436 57.627 59.018 0.075 0.000 1.739 287 C CB 0.027 27.779 27.740 0.020 0.000 2.300 287 C HN 0.966 nan 8.230 nan 0.000 0.500 288 I N -0.739 119.846 120.570 0.025 0.000 2.769 288 I HA 0.689 4.860 4.170 0.002 0.000 0.298 288 I C -0.641 175.420 176.117 -0.094 0.000 1.128 288 I CA -0.385 60.827 61.300 -0.147 0.000 1.031 288 I CB 2.280 39.970 38.000 -0.517 0.000 1.235 288 I HN 0.621 nan 8.210 nan 0.000 0.423 289 T N 6.091 120.586 114.554 -0.097 0.000 2.770 289 T HA 0.647 4.998 4.350 0.002 0.000 0.283 289 T C -0.218 174.462 174.700 -0.034 0.000 0.988 289 T CA -0.277 61.794 62.100 -0.049 0.000 0.957 289 T CB 1.044 69.906 68.868 -0.010 0.000 0.930 289 T HN 0.385 nan 8.240 nan 0.000 0.443 290 I N 3.892 124.441 120.570 -0.036 0.000 2.493 290 I HA 0.530 4.701 4.170 0.002 0.000 0.298 290 I C -0.661 175.446 176.117 -0.017 0.000 0.998 290 I CA -0.969 60.326 61.300 -0.009 0.000 1.137 290 I CB 1.694 39.669 38.000 -0.041 0.000 1.310 290 I HN 0.332 nan 8.210 nan 0.000 0.445 291 L N 7.072 128.300 121.223 0.007 0.000 2.518 291 L HA 0.491 4.832 4.340 0.002 0.000 0.262 291 L C -0.341 176.539 176.870 0.016 0.000 0.982 291 L CA -0.614 54.225 54.840 -0.002 0.000 0.873 291 L CB 1.488 43.538 42.059 -0.016 0.000 1.198 291 L HN 0.444 nan 8.230 nan 0.000 0.427 292 V N -1.505 118.425 119.914 0.026 0.000 3.229 292 V HA 0.756 4.877 4.120 0.002 0.000 0.310 292 V C -0.700 175.434 176.094 0.066 0.000 1.206 292 V CA -0.489 61.834 62.300 0.039 0.000 1.051 292 V CB 2.195 34.032 31.823 0.024 0.000 1.183 292 V HN 0.697 nan 8.190 nan 0.000 0.466 293 D N -1.501 118.933 120.400 0.055 0.000 2.784 293 D HA 0.338 4.979 4.640 0.002 0.000 0.256 293 D C -0.176 176.151 176.300 0.045 0.000 1.129 293 D CA -0.436 53.608 54.000 0.074 0.000 1.102 293 D CB 1.144 41.980 40.800 0.061 0.000 1.330 293 D HN 0.488 nan 8.370 nan 0.000 0.626 294 K N -0.620 119.827 120.400 0.079 0.000 3.349 294 K HA -0.203 4.118 4.320 0.002 0.000 0.310 294 K C 1.103 177.680 176.600 -0.038 0.000 1.267 294 K CA 1.251 57.585 56.287 0.078 0.000 0.920 294 K CB -1.432 31.096 32.500 0.046 0.000 1.240 294 K HN 0.701 nan 8.250 nan 0.000 0.453 295 E N 1.638 121.758 120.200 -0.134 0.000 2.047 295 E HA -0.160 4.191 4.350 0.002 0.000 0.191 295 E C 1.087 177.503 176.600 -0.307 0.000 0.987 295 E CA 1.158 57.400 56.400 -0.263 0.000 0.799 295 E CB 0.203 29.604 29.700 -0.498 0.000 0.752 295 E HN 0.335 nan 8.360 nan 0.000 0.449 296 E N 0.332 120.292 120.200 -0.400 0.000 2.401 296 E HA -0.088 4.263 4.350 0.002 0.000 0.199 296 E C 1.630 177.992 176.600 -0.397 0.000 1.023 296 E CA 0.332 56.498 56.400 -0.391 0.000 0.859 296 E CB 0.200 29.613 29.700 -0.479 0.000 0.780 296 E HN 0.116 nan 8.360 nan 0.000 0.523 297 V N -1.041 118.682 119.914 -0.319 0.000 3.528 297 V HA 0.254 4.375 4.120 0.002 0.000 0.294 297 V C 1.103 177.129 176.094 -0.114 0.000 1.404 297 V CA 0.981 63.132 62.300 -0.248 0.000 1.065 297 V CB 0.710 32.467 31.823 -0.110 0.000 0.904 297 V HN 0.375 nan 8.190 nan 0.000 0.435 298 G N -0.658 108.083 108.800 -0.098 0.000 2.551 298 G HA2 -0.176 3.785 3.960 0.002 0.000 0.186 298 G HA3 -0.176 3.785 3.960 0.002 0.000 0.186 298 G C 0.439 175.316 174.900 -0.038 0.000 1.002 298 G CA 0.203 45.273 45.100 -0.051 0.000 0.723 298 G HN 0.909 nan 8.290 nan 0.000 0.481 299 S N -0.647 115.022 115.700 -0.052 0.000 3.695 299 S HA -0.218 4.253 4.470 0.002 0.000 0.310 299 S C 0.786 175.366 174.600 -0.034 0.000 1.166 299 S CA 1.136 59.304 58.200 -0.052 0.000 0.882 299 S CB -2.368 60.783 63.200 -0.081 0.000 0.949 299 S HN 2.086 nan 8.310 nan 0.000 0.540 300 I N 0.116 120.675 120.570 -0.017 0.000 3.494 300 I HA 0.632 4.803 4.170 0.002 0.000 0.266 300 I C 1.502 177.614 176.117 -0.008 0.000 1.264 300 I CA 0.162 61.455 61.300 -0.011 0.000 1.230 300 I CB -0.516 37.481 38.000 -0.005 0.000 1.420 300 I HN 0.198 nan 8.210 nan 0.000 0.675 301 G N 0.006 108.803 108.800 -0.005 0.000 2.590 301 G HA2 0.402 4.363 3.960 0.002 0.000 0.276 301 G HA3 0.402 4.363 3.960 0.002 0.000 0.276 301 G C 0.740 175.645 174.900 0.008 0.000 1.337 301 G CA 0.800 45.901 45.100 0.002 0.000 1.030 301 G HN 1.925 nan 8.290 nan 0.000 0.534 302 A N -2.628 120.203 122.820 0.017 0.000 1.470 302 A HA -0.228 4.093 4.320 0.002 0.000 0.224 302 A C 1.504 179.104 177.584 0.027 0.000 0.453 302 A CA 2.777 54.826 52.037 0.020 0.000 1.102 302 A CB -2.008 16.997 19.000 0.008 0.000 1.462 302 A HN 2.195 nan 8.150 nan 0.000 0.719 303 T N -3.784 110.783 114.554 0.021 0.000 3.672 303 T HA 0.609 4.960 4.350 0.002 0.000 0.296 303 T C 0.826 175.539 174.700 0.023 0.000 0.979 303 T CA 0.880 62.996 62.100 0.027 0.000 1.013 303 T CB 0.274 69.153 68.868 0.019 0.000 1.184 303 T HN 2.003 nan 8.240 nan 0.000 0.477 304 G N 1.184 109.992 108.800 0.014 0.000 2.917 304 G HA2 0.259 4.220 3.960 0.002 0.000 0.202 304 G HA3 0.259 4.220 3.960 0.002 0.000 0.202 304 G C 0.724 175.606 174.900 -0.029 0.000 1.302 304 G CA 0.074 45.169 45.100 -0.007 0.000 0.685 304 G HN 0.358 nan 8.290 nan 0.000 0.914 305 M N 2.022 121.603 119.600 -0.032 0.000 2.371 305 M HA 0.276 4.757 4.480 0.002 0.000 0.246 305 M C 0.838 177.133 176.300 -0.009 0.000 1.103 305 M CA -0.024 55.244 55.300 -0.053 0.000 1.010 305 M CB 0.151 32.711 32.600 -0.066 0.000 1.457 305 M HN 0.332 nan 8.290 nan 0.000 0.486 306 Q N 0.071 119.887 119.800 0.026 0.000 2.839 306 Q HA 0.024 4.365 4.340 0.002 0.000 0.229 306 Q C 0.581 176.653 176.000 0.121 0.000 1.140 306 Q CA 0.596 56.437 55.803 0.063 0.000 1.077 306 Q CB -0.381 28.400 28.738 0.072 0.000 1.335 306 Q HN 0.112 nan 8.270 nan 0.000 0.610 307 S N -0.923 114.872 115.700 0.160 0.000 2.556 307 S HA 0.018 4.489 4.470 0.002 0.000 0.216 307 S C 1.131 175.905 174.600 0.290 0.000 0.970 307 S CA -0.195 58.169 58.200 0.273 0.000 0.912 307 S CB 0.034 63.403 63.200 0.282 0.000 0.790 307 S HN 0.519 nan 8.310 nan 0.000 0.504 308 K N 1.572 122.100 120.400 0.213 0.000 2.189 308 K HA -0.194 4.127 4.320 0.002 0.000 0.207 308 K C 1.510 178.255 176.600 0.240 0.000 1.046 308 K CA 1.491 57.891 56.287 0.188 0.000 0.928 308 K CB -0.369 32.225 32.500 0.158 0.000 0.720 308 K HN 0.501 nan 8.250 nan 0.000 0.458 309 F N -0.080 119.956 119.950 0.144 0.000 2.179 309 F HA -0.050 4.478 4.527 0.002 0.000 0.292 309 F C 2.046 177.941 175.800 0.158 0.000 1.089 309 F CA 0.622 58.704 58.000 0.136 0.000 1.295 309 F CB -0.579 38.481 39.000 0.100 0.000 1.041 309 F HN -0.023 nan 8.300 nan 0.000 0.487 310 F N 2.528 122.619 119.950 0.235 0.000 2.000 310 F HA -0.197 4.331 4.527 0.002 0.000 0.296 310 F C 1.785 177.547 175.800 -0.063 0.000 1.159 310 F CA 1.949 59.993 58.000 0.073 0.000 1.183 310 F CB -1.214 37.930 39.000 0.240 0.000 0.959 310 F HN 0.224 nan 8.300 nan 0.000 0.490 311 E N 0.291 120.506 120.200 0.025 0.000 2.614 311 E HA 0.035 4.386 4.350 0.002 0.000 0.321 311 E C 0.416 176.960 176.600 -0.093 0.000 1.354 311 E CA 0.297 56.626 56.400 -0.117 0.000 1.469 311 E CB -0.742 28.975 29.700 0.028 0.000 1.197 311 E HN 0.498 nan 8.360 nan 0.000 0.497 312 N N 0.555 119.151 118.700 -0.173 0.000 2.142 312 N HA -0.076 4.665 4.740 0.002 0.000 0.303 312 N C 0.832 176.217 175.510 -0.209 0.000 0.961 312 N CA 0.656 53.625 53.050 -0.134 0.000 0.683 312 N CB 0.001 38.478 38.487 -0.017 0.000 2.023 312 N HN 0.183 nan 8.380 nan 0.000 0.826 313 T N 0.917 115.296 114.554 -0.292 0.000 2.915 313 T HA 0.024 4.375 4.350 0.002 0.000 0.269 313 T C 1.877 176.449 174.700 -0.213 0.000 1.071 313 T CA 1.355 63.309 62.100 -0.244 0.000 1.132 313 T CB 0.189 68.725 68.868 -0.554 0.000 0.878 313 T HN 0.030 nan 8.240 nan 0.000 0.479 314 V N 1.621 121.368 119.914 -0.279 0.000 2.302 314 V HA -0.011 4.110 4.120 0.002 0.000 0.243 314 V C 2.901 178.886 176.094 -0.182 0.000 1.036 314 V CA 1.399 63.560 62.300 -0.231 0.000 1.020 314 V CB -1.219 30.418 31.823 -0.310 0.000 0.657 314 V HN 0.468 nan 8.190 nan 0.000 0.453 315 A N -0.591 122.118 122.820 -0.185 0.000 2.139 315 A HA -0.304 4.017 4.320 0.002 0.000 0.221 315 A C 2.084 179.559 177.584 -0.181 0.000 1.159 315 A CA 2.091 54.035 52.037 -0.154 0.000 0.662 315 A CB -0.491 18.429 19.000 -0.133 0.000 0.796 315 A HN 0.633 nan 8.150 nan 0.000 0.463 316 D N -0.866 119.392 120.400 -0.237 0.000 2.323 316 D HA 0.053 4.694 4.640 0.002 0.000 0.218 316 D C 1.780 177.975 176.300 -0.175 0.000 0.973 316 D CA 0.324 54.145 54.000 -0.298 0.000 0.890 316 D CB 0.072 40.511 40.800 -0.602 0.000 1.011 316 D HN 0.441 nan 8.370 nan 0.000 0.499 317 I N 1.260 121.763 120.570 -0.113 0.000 2.454 317 I HA -0.210 3.961 4.170 0.002 0.000 0.254 317 I C 2.583 178.663 176.117 -0.061 0.000 1.156 317 I CA 0.421 61.695 61.300 -0.044 0.000 1.433 317 I CB -0.116 37.878 38.000 -0.010 0.000 1.082 317 I HN 0.109 nan 8.210 nan 0.000 0.432 318 M N 0.031 119.579 119.600 -0.085 0.000 2.149 318 M HA -0.151 4.330 4.480 0.002 0.000 0.261 318 M C 1.191 177.450 176.300 -0.069 0.000 1.064 318 M CA 1.494 56.749 55.300 -0.075 0.000 1.102 318 M CB 0.114 32.665 32.600 -0.083 0.000 1.369 318 M HN 0.084 nan 8.290 nan 0.000 0.408 326 E N -0.067 120.112 120.200 -0.035 0.000 2.872 326 E HA 0.198 4.549 4.350 0.002 0.000 0.221 326 E C 0.266 176.845 176.600 -0.035 0.000 1.119 326 E CA -0.482 55.895 56.400 -0.038 0.000 1.048 326 E CB 0.483 30.161 29.700 -0.036 0.000 2.574 326 E HN -0.072 nan 8.360 nan 0.000 0.568 327 L N 3.211 124.416 121.223 -0.029 0.000 2.685 327 L HA -0.183 4.157 4.340 0.002 0.000 0.305 327 L C 1.574 178.436 176.870 -0.013 0.000 1.258 327 L CA 0.782 55.610 54.840 -0.021 0.000 0.876 327 L CB -0.002 42.047 42.059 -0.017 0.000 1.124 327 L HN 0.491 nan 8.230 nan 0.000 0.507 328 K N 3.134 123.531 120.400 -0.005 0.000 2.037 328 K HA -0.324 3.997 4.320 0.002 0.000 0.229 328 K C 1.666 178.284 176.600 0.031 0.000 1.040 328 K CA 2.806 59.101 56.287 0.013 0.000 0.981 328 K CB -0.609 31.917 32.500 0.043 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.123 117.122 121.223 0.035 0.000 4.252 329 L HA -0.435 3.906 4.340 0.002 0.000 0.370 329 L C 0.886 177.807 176.870 0.085 0.000 0.743 329 L CA 3.286 58.157 54.840 0.052 0.000 2.767 329 L CB -1.033 41.062 42.059 0.058 0.000 0.809 329 L HN 0.354 nan 8.230 nan 0.000 0.696 330 R N -1.462 119.100 120.500 0.102 0.000 1.384 330 R HA -0.318 4.023 4.340 0.002 0.000 0.053 330 R C 1.623 178.029 176.300 0.177 0.000 0.951 330 R CA 2.434 58.618 56.100 0.140 0.000 1.970 330 R CB -2.178 28.194 30.300 0.119 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.052 121.558 120.400 0.176 0.000 2.184 331 K HA -0.166 4.155 4.320 0.002 0.000 0.210 331 K C 2.040 178.799 176.600 0.265 0.000 1.048 331 K CA 2.419 58.849 56.287 0.239 0.000 0.931 331 K CB -0.713 31.934 32.500 0.245 0.000 0.718 331 K HN 0.575 nan 8.250 nan 0.000 0.465 332 A N 0.532 123.503 122.820 0.250 0.000 1.881 332 A HA -0.259 4.062 4.320 0.002 0.000 0.219 332 A C 2.180 179.982 177.584 0.365 0.000 1.215 332 A CA 2.221 54.450 52.037 0.319 0.000 0.648 332 A CB -0.832 18.365 19.000 0.328 0.000 0.832 332 A HN 0.269 nan 8.150 nan 0.000 0.455 333 L N -3.105 118.236 121.223 0.198 0.000 2.068 333 L HA -0.094 4.247 4.340 0.002 0.000 0.204 333 L C 2.568 179.549 176.870 0.185 0.000 1.076 333 L CA 1.417 56.308 54.840 0.087 0.000 0.753 333 L CB -0.732 41.230 42.059 -0.161 0.000 0.910 333 L HN 0.530 nan 8.230 nan 0.000 0.439 334 Y N 1.485 121.859 120.300 0.123 0.000 2.241 334 Y HA -0.251 4.300 4.550 0.002 0.000 0.286 334 Y C 1.925 177.877 175.900 0.088 0.000 1.166 334 Y CA 1.534 59.706 58.100 0.121 0.000 1.203 334 Y CB -0.182 38.348 38.460 0.117 0.000 0.977 334 Y HN 0.230 nan 8.280 nan 0.000 0.529 335 N N 0.253 119.032 118.700 0.130 0.000 2.295 335 N HA 0.074 4.815 4.740 0.002 0.000 0.221 335 N C -0.379 175.141 175.510 0.016 0.000 1.129 335 N CA 0.289 53.351 53.050 0.019 0.000 0.836 335 N CB 0.279 38.804 38.487 0.063 0.000 1.040 335 N HN 0.101 nan 8.380 nan 0.000 0.494 336 S N 0.362 116.092 115.700 0.051 0.000 2.713 336 S HA 0.379 4.850 4.470 0.002 0.000 0.283 336 S C 0.118 174.718 174.600 0.001 0.000 1.161 336 S CA -0.603 57.656 58.200 0.097 0.000 0.999 336 S CB 1.803 65.129 63.200 0.211 0.000 1.039 336 S HN 0.124 nan 8.310 nan 0.000 0.548 337 E N 0.870 121.105 120.200 0.057 0.000 2.224 337 E HA 0.441 4.792 4.350 0.002 0.000 0.265 337 E C -0.955 175.794 176.600 0.249 0.000 0.878 337 E CA -0.242 56.206 56.400 0.080 0.000 0.759 337 E CB 2.112 31.959 29.700 0.244 0.000 1.164 337 E HN 0.455 nan 8.360 nan 0.000 0.414 338 M N 3.104 122.800 119.600 0.159 0.000 2.724 338 M HA 0.464 4.945 4.480 0.002 0.000 0.310 338 M C -1.512 174.851 176.300 0.106 0.000 1.217 338 M CA -0.915 54.473 55.300 0.148 0.000 0.894 338 M CB 1.260 33.862 32.600 0.003 0.000 1.719 338 M HN 0.462 nan 8.290 nan 0.000 0.479 339 L N 2.334 123.524 121.223 -0.055 0.000 2.678 339 L HA 0.326 4.667 4.340 0.002 0.000 0.250 339 L C -0.547 176.185 176.870 -0.230 0.000 1.455 339 L CA 0.186 54.884 54.840 -0.237 0.000 0.823 339 L CB 0.865 42.592 42.059 -0.553 0.000 1.107 339 L HN 0.752 nan 8.230 nan 0.000 0.514 340 S N 0.754 116.366 115.700 -0.145 0.000 2.507 340 S HA 0.250 4.721 4.470 0.002 0.000 0.299 340 S C 0.505 175.027 174.600 -0.130 0.000 1.214 340 S CA 0.042 58.161 58.200 -0.133 0.000 1.137 340 S CB -0.206 62.934 63.200 -0.099 0.000 1.009 340 S HN 0.596 nan 8.310 nan 0.000 0.512 341 S N 3.732 119.351 115.700 -0.136 0.000 2.593 341 S HA 0.765 5.236 4.470 0.002 0.000 0.297 341 S C -0.959 173.614 174.600 -0.044 0.000 1.112 341 S CA -0.806 57.344 58.200 -0.083 0.000 1.043 341 S CB 1.810 65.006 63.200 -0.007 0.000 1.054 341 S HN 0.704 nan 8.310 nan 0.000 0.516 342 D N 0.162 120.546 120.400 -0.027 0.000 2.745 342 D HA 0.261 4.902 4.640 0.002 0.000 0.221 342 D C -0.324 175.971 176.300 -0.008 0.000 1.237 342 D CA -0.530 53.467 54.000 -0.006 0.000 0.781 342 D CB 1.854 42.691 40.800 0.061 0.000 1.575 342 D HN 0.721 nan 8.370 nan 0.000 0.482 343 V N 0.891 120.801 119.914 -0.007 0.000 2.928 343 V HA 0.535 4.656 4.120 0.002 0.000 0.307 343 V C 0.293 176.375 176.094 -0.020 0.000 1.105 343 V CA 0.023 62.315 62.300 -0.013 0.000 1.223 343 V CB 0.535 32.352 31.823 -0.011 0.000 0.930 343 V HN 0.459 nan 8.190 nan 0.000 0.499 344 S N 1.774 117.457 115.700 -0.029 0.000 2.677 344 S HA 0.840 5.311 4.470 0.002 0.000 0.304 344 S C 0.032 174.603 174.600 -0.049 0.000 1.108 344 S CA -0.208 57.969 58.200 -0.038 0.000 0.944 344 S CB 1.730 64.911 63.200 -0.031 0.000 1.127 344 S HN 1.495 nan 8.310 nan 0.000 0.511 345 A N 1.086 123.870 122.820 -0.061 0.000 2.347 345 A HA 0.668 4.989 4.320 0.002 0.000 0.287 345 A C 0.303 177.846 177.584 -0.068 0.000 1.199 345 A CA -0.488 51.505 52.037 -0.073 0.000 0.851 345 A CB -0.447 18.500 19.000 -0.088 0.000 1.118 345 A HN 0.965 nan 8.150 nan 0.000 0.525 346 A N 2.461 125.243 122.820 -0.063 0.000 2.354 346 A HA 0.534 4.855 4.320 0.002 0.000 0.269 346 A C -0.068 177.459 177.584 -0.094 0.000 1.109 346 A CA -0.475 51.523 52.037 -0.064 0.000 0.800 346 A CB -0.032 18.958 19.000 -0.017 0.000 1.045 346 A HN 1.078 nan 8.150 nan 0.000 0.489 347 F N 2.339 122.077 119.950 -0.353 0.000 2.590 347 F HA 0.097 4.625 4.527 0.002 0.000 0.389 347 F C 0.363 176.071 175.800 -0.153 0.000 1.049 347 F CA 0.537 58.324 58.000 -0.356 0.000 1.199 347 F CB 0.363 38.891 39.000 -0.786 0.000 1.058 347 F HN 0.576 nan 8.300 nan 0.000 0.556 348 D N 9.135 129.167 120.400 -0.614 0.000 2.329 348 D HA 0.209 4.850 4.640 0.002 0.000 0.232 348 D C -1.748 174.281 176.300 -0.452 0.000 1.088 348 D CA -2.233 51.573 54.000 -0.324 0.000 0.835 348 D CB 1.823 42.541 40.800 -0.137 0.000 1.078 348 D HN 0.299 nan 8.370 nan 0.000 0.495 349 P HA -0.073 nan 4.420 nan 0.000 0.236 349 P C 0.571 177.813 177.300 -0.096 0.000 1.172 349 P CA 0.443 63.549 63.100 0.009 0.000 0.759 349 P CB 0.628 32.413 31.700 0.142 0.000 0.843 350 N N -0.892 117.709 118.700 -0.165 0.000 2.409 350 N HA -0.024 4.717 4.740 0.002 0.000 0.174 350 N C -0.134 174.958 175.510 -0.697 0.000 1.037 350 N CA 0.779 53.607 53.050 -0.369 0.000 0.898 350 N CB 0.079 38.370 38.487 -0.327 0.000 1.010 350 N HN 0.288 nan 8.380 nan 0.000 0.445 351 Y N 0.300 120.487 120.300 -0.188 0.000 2.628 351 Y HA 0.326 4.876 4.550 0.000 0.000 0.354 351 Y C -1.772 173.952 175.900 -0.293 0.000 1.061 351 Y CA -1.609 56.384 58.100 -0.179 0.000 1.251 351 Y CB 1.672 40.042 38.460 -0.151 0.000 1.098 351 Y HN -0.015 nan 8.280 nan 0.000 0.626 352 P HA -0.063 nan 4.420 nan 0.000 0.219 352 P C 0.435 177.777 177.300 0.070 0.000 1.154 352 P CA 1.091 64.126 63.100 -0.107 0.000 0.826 352 P CB 0.592 32.401 31.700 0.181 0.000 0.795 353 N N 0.244 118.984 118.700 0.065 0.000 2.635 353 N HA -0.062 4.678 4.740 0.002 0.000 0.191 353 N C 1.573 177.119 175.510 0.061 0.000 1.155 353 N CA 0.372 53.468 53.050 0.076 0.000 0.927 353 N CB -0.402 38.121 38.487 0.060 0.000 0.976 353 N HN 0.106 nan 8.380 nan 0.000 0.448 354 V N -0.228 119.709 119.914 0.038 0.000 3.506 354 V HA 0.198 4.319 4.120 0.002 0.000 0.263 354 V C 0.594 176.705 176.094 0.029 0.000 1.203 354 V CA 0.579 62.890 62.300 0.018 0.000 1.133 354 V CB 0.092 31.903 31.823 -0.019 0.000 0.802 354 V HN 0.106 nan 8.190 nan 0.000 0.459 355 M N -0.685 118.959 119.600 0.072 0.000 2.662 355 M HA 0.404 4.885 4.480 0.002 0.000 0.310 355 M C 0.507 176.912 176.300 0.176 0.000 1.204 355 M CA -0.341 55.034 55.300 0.124 0.000 0.891 355 M CB 1.927 34.623 32.600 0.161 0.000 1.732 355 M HN -0.195 nan 8.290 nan 0.000 0.467 356 E N 1.046 121.328 120.200 0.136 0.000 2.463 356 E HA -0.066 4.285 4.350 0.002 0.000 0.191 356 E C 0.335 177.001 176.600 0.110 0.000 1.083 356 E CA 0.398 56.865 56.400 0.113 0.000 0.872 356 E CB 0.206 29.956 29.700 0.083 0.000 0.966 356 E HN 0.647 nan 8.360 nan 0.000 0.491 357 K N -0.054 120.437 120.400 0.152 0.000 11.088 357 K HA -0.282 4.039 4.320 0.002 0.000 0.518 357 K C 0.087 176.731 176.600 0.074 0.000 0.411 357 K CA 2.155 58.461 56.287 0.031 0.000 1.873 357 K CB -0.932 31.567 32.500 -0.002 0.000 0.794 357 K HN 0.126 nan 8.250 nan 0.000 1.246 358 R N 1.137 121.659 120.500 0.037 0.000 2.641 358 R HA 0.207 4.548 4.340 0.002 0.000 0.269 358 R C 0.110 176.434 176.300 0.040 0.000 1.074 358 R CA 0.621 56.733 56.100 0.019 0.000 1.133 358 R CB 0.104 30.407 30.300 0.006 0.000 1.029 358 R HN 0.591 nan 8.270 nan 0.000 0.488 359 N N -0.100 118.606 118.700 0.010 0.000 2.776 359 N HA -0.159 4.582 4.740 0.002 0.000 0.249 359 N C -1.345 174.178 175.510 0.021 0.000 1.111 359 N CA 1.131 54.189 53.050 0.013 0.000 0.711 359 N CB -0.770 37.742 38.487 0.042 0.000 1.065 359 N HN 0.445 nan 8.380 nan 0.000 0.556 360 S N -0.502 115.222 115.700 0.040 0.000 2.541 360 S HA 0.707 5.178 4.470 0.002 0.000 0.280 360 S C -0.003 174.587 174.600 -0.017 0.000 1.112 360 S CA -0.476 57.729 58.200 0.007 0.000 0.925 360 S CB 2.523 65.731 63.200 0.013 0.000 1.067 360 S HN 0.432 nan 8.310 nan 0.000 0.479 361 A N 1.982 124.766 122.820 -0.060 0.000 2.401 361 A HA 0.644 4.965 4.320 0.002 0.000 0.259 361 A C -1.284 176.222 177.584 -0.130 0.000 1.103 361 A CA 0.082 52.109 52.037 -0.018 0.000 0.789 361 A CB -0.119 18.878 19.000 -0.005 0.000 1.035 361 A HN 0.691 nan 8.150 nan 0.000 0.491 362 Y N 0.622 120.929 120.300 0.010 0.000 2.468 362 Y HA 0.402 4.953 4.550 0.002 0.000 0.342 362 Y C 0.273 176.217 175.900 0.074 0.000 1.021 362 Y CA -0.661 57.472 58.100 0.054 0.000 1.079 362 Y CB 1.767 40.228 38.460 0.000 0.000 1.226 362 Y HN 0.587 nan 8.280 nan 0.000 0.460 363 L N 3.042 124.403 121.223 0.230 0.000 2.678 363 L HA 0.196 4.537 4.340 0.002 0.000 0.276 363 L C 0.927 177.942 176.870 0.242 0.000 1.142 363 L CA 1.284 56.245 54.840 0.202 0.000 0.961 363 L CB -0.509 41.668 42.059 0.197 0.000 1.291 363 L HN 1.061 nan 8.230 nan 0.000 0.476 364 G N 2.607 111.527 108.800 0.199 0.000 2.184 364 G HA2 -0.236 3.725 3.960 0.002 0.000 0.206 364 G HA3 -0.236 3.725 3.960 0.002 0.000 0.206 364 G C 0.702 175.661 174.900 0.099 0.000 0.995 364 G CA -0.218 44.999 45.100 0.196 0.000 0.651 364 G HN 0.578 nan 8.290 nan 0.000 0.511 365 K N 0.929 121.389 120.400 0.099 0.000 2.596 365 K HA 0.467 4.788 4.320 0.002 0.000 0.211 365 K C 1.310 177.929 176.600 0.031 0.000 1.046 365 K CA 0.483 56.802 56.287 0.055 0.000 1.202 365 K CB 0.278 32.822 32.500 0.074 0.000 0.925 365 K HN 1.346 nan 8.250 nan 0.000 0.486 366 G N 1.688 110.492 108.800 0.008 0.000 2.582 366 G HA2 -0.241 3.720 3.960 0.002 0.000 0.222 366 G HA3 -0.241 3.720 3.960 0.002 0.000 0.222 366 G C -0.636 174.306 174.900 0.069 0.000 1.311 366 G CA -0.806 44.306 45.100 0.020 0.000 0.915 366 G HN 0.237 nan 8.290 nan 0.000 0.528 367 I N 0.117 120.757 120.570 0.116 0.000 2.638 367 I HA 0.478 4.649 4.170 0.002 0.000 0.286 367 I C 0.745 176.999 176.117 0.227 0.000 1.088 367 I CA -0.751 60.612 61.300 0.105 0.000 1.397 367 I CB 0.823 38.870 38.000 0.077 0.000 1.414 367 I HN 0.477 nan 8.210 nan 0.000 0.566 368 V N 7.356 127.331 119.914 0.101 0.000 2.539 368 V HA 0.348 4.469 4.120 0.002 0.000 0.292 368 V C -0.544 175.566 176.094 0.026 0.000 1.045 368 V CA -0.350 62.032 62.300 0.136 0.000 0.945 368 V CB 1.331 33.181 31.823 0.044 0.000 0.993 368 V HN 0.434 nan 8.190 nan 0.000 0.464 369 F N 2.745 122.745 119.950 0.083 0.000 2.507 369 F HA 0.539 5.067 4.527 0.001 0.000 0.325 369 F C 0.316 176.111 175.800 -0.009 0.000 1.116 369 F CA -0.661 57.357 58.000 0.030 0.000 0.930 369 F CB 1.959 40.975 39.000 0.026 0.000 1.146 369 F HN 0.402 nan 8.300 nan 0.000 0.447 370 N N 3.957 122.690 118.700 0.056 0.000 2.573 370 N HA 0.140 4.881 4.740 0.002 0.000 0.262 370 N C 0.666 176.156 175.510 -0.033 0.000 1.029 370 N CA -0.421 52.607 53.050 -0.037 0.000 0.882 370 N CB 2.140 40.586 38.487 -0.069 0.000 1.204 370 N HN 0.677 nan 8.380 nan 0.000 0.519 371 K N 2.012 122.364 120.400 -0.080 0.000 2.032 371 K HA -0.144 4.177 4.320 0.002 0.000 0.209 371 K C -0.126 176.517 176.600 0.071 0.000 1.048 371 K CA 1.627 57.924 56.287 0.017 0.000 0.927 371 K CB 0.138 32.674 32.500 0.059 0.000 0.712 371 K HN 0.616 nan 8.250 nan 0.000 0.441 372 Y N -2.072 118.268 120.300 0.066 0.000 2.581 372 Y HA 0.528 5.078 4.550 0.001 0.000 0.345 372 Y C -1.258 174.665 175.900 0.039 0.000 1.036 372 Y CA -1.072 57.056 58.100 0.047 0.000 1.042 372 Y CB 1.800 40.282 38.460 0.037 0.000 1.289 372 Y HN -0.064 nan 8.280 nan 0.000 0.471 373 T N -0.693 113.996 114.554 0.226 0.000 3.424 373 T HA 0.615 4.966 4.350 0.002 0.000 0.293 373 T C -0.348 174.423 174.700 0.118 0.000 0.788 373 T CA -0.161 62.020 62.100 0.135 0.000 1.337 373 T CB 0.120 69.019 68.868 0.051 0.000 0.948 373 T HN 1.344 nan 8.240 nan 0.000 0.534 374 G N 1.214 110.093 108.800 0.130 0.000 3.302 374 G HA2 0.817 4.778 3.960 0.002 0.000 0.170 374 G HA3 0.817 4.778 3.960 0.002 0.000 0.170 374 G C -0.421 174.504 174.900 0.040 0.000 1.119 374 G CA -0.394 44.742 45.100 0.059 0.000 0.826 374 G HN 0.574 nan 8.290 nan 0.000 0.646 375 S N -1.121 114.588 115.700 0.015 0.000 4.333 375 S HA 0.375 4.846 4.470 0.002 0.000 0.203 375 S C 0.105 174.705 174.600 -0.000 0.000 1.107 375 S CA -0.694 57.510 58.200 0.006 0.000 1.753 375 S CB 0.181 63.377 63.200 -0.007 0.000 1.009 375 S HN 0.248 nan 8.310 nan 0.000 0.779 376 R N 2.332 122.826 120.500 -0.011 0.000 2.808 376 R HA 0.249 4.590 4.340 0.002 0.000 0.248 376 R C 0.494 176.777 176.300 -0.028 0.000 1.539 376 R CA 0.707 56.798 56.100 -0.016 0.000 1.071 376 R CB -1.189 29.101 30.300 -0.017 0.000 1.172 376 R HN 0.945 nan 8.270 nan 0.000 0.579 377 G N 2.104 110.884 108.800 -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 0.274 175.123 174.900 -0.084 0.000 1.108 377 G CA 0.057 45.120 45.100 -0.062 0.000 0.881 377 G HN 0.683 nan 8.290 nan 0.000 0.494 378 K N -1.915 118.439 120.400 -0.078 0.000 3.274 378 K HA -0.228 4.093 4.320 0.002 0.000 0.300 378 K C 0.908 177.481 176.600 -0.045 0.000 1.230 378 K CA 1.010 57.254 56.287 -0.071 0.000 0.884 378 K CB -1.635 30.754 32.500 -0.185 0.000 1.242 378 K HN 1.288 nan 8.250 nan 0.000 0.467 379 S N 0.530 116.203 115.700 -0.045 0.000 2.537 379 S HA 0.334 4.805 4.470 0.002 0.000 0.286 379 S C 0.998 175.558 174.600 -0.066 0.000 1.299 379 S CA 0.833 59.000 58.200 -0.055 0.000 1.067 379 S CB 0.586 63.757 63.200 -0.048 0.000 0.864 379 S HN 0.768 nan 8.310 nan 0.000 0.494 380 G N 3.476 112.212 108.800 -0.108 0.000 2.387 380 G HA2 -0.111 3.850 3.960 0.002 0.000 0.270 380 G HA3 -0.111 3.850 3.960 0.002 0.000 0.270 380 G C 0.170 174.970 174.900 -0.166 0.000 0.957 380 G CA 0.062 45.055 45.100 -0.178 0.000 1.352 380 G HN 2.121 nan 8.290 nan 0.000 0.457 381 C N 0.034 119.238 119.300 -0.160 0.000 3.197 381 C HA 0.706 5.167 4.460 0.002 0.000 0.343 381 C C -0.132 174.869 174.990 0.019 0.000 1.291 381 C CA -1.143 57.854 59.018 -0.035 0.000 1.191 381 C CB 1.444 29.213 27.740 0.047 0.000 1.444 381 C HN 1.044 nan 8.230 nan 0.000 0.468 382 N N 0.918 119.691 118.700 0.121 0.000 2.514 382 N HA 0.353 5.094 4.740 0.002 0.000 0.277 382 N C -1.376 174.206 175.510 0.120 0.000 1.126 382 N CA 0.398 53.523 53.050 0.124 0.000 0.978 382 N CB 1.388 39.966 38.487 0.152 0.000 1.106 382 N HN 0.894 nan 8.380 nan 0.000 0.461 383 D N 1.855 122.320 120.400 0.108 0.000 2.453 383 D HA 0.390 5.031 4.640 0.002 0.000 0.238 383 D C -0.552 175.821 176.300 0.123 0.000 1.088 383 D CA -0.426 53.657 54.000 0.137 0.000 0.854 383 D CB 1.085 41.953 40.800 0.112 0.000 1.076 383 D HN 0.619 nan 8.370 nan 0.000 0.533 384 A N 4.053 126.959 122.820 0.143 0.000 2.498 384 A HA 0.184 4.505 4.320 0.002 0.000 0.239 384 A C 0.409 178.082 177.584 0.149 0.000 1.068 384 A CA -0.245 51.886 52.037 0.157 0.000 0.766 384 A CB 0.159 19.278 19.000 0.198 0.000 1.003 384 A HN 0.651 nan 8.150 nan 0.000 0.497 385 N N 3.752 122.542 118.700 0.149 0.000 2.520 385 N HA 0.166 4.907 4.740 0.002 0.000 0.273 385 N C -1.657 173.936 175.510 0.138 0.000 1.155 385 N CA -1.389 51.736 53.050 0.125 0.000 0.967 385 N CB 0.962 39.508 38.487 0.098 0.000 1.092 385 N HN 0.438 nan 8.380 nan 0.000 0.457 386 P HA -0.190 nan 4.420 nan 0.000 0.215 386 P C 0.925 178.257 177.300 0.053 0.000 1.153 386 P CA 1.519 64.657 63.100 0.063 0.000 0.853 386 P CB 0.339 32.071 31.700 0.053 0.000 0.788 387 E N -0.231 120.012 120.200 0.072 0.000 2.097 387 E HA -0.244 4.107 4.350 0.002 0.000 0.196 387 E C 2.219 178.881 176.600 0.104 0.000 1.000 387 E CA 1.299 57.741 56.400 0.069 0.000 0.804 387 E CB -1.692 28.051 29.700 0.072 0.000 0.740 387 E HN 0.304 nan 8.360 nan 0.000 0.454 388 Y N 1.832 122.134 120.300 0.003 0.000 2.200 388 Y HA -0.044 4.507 4.550 0.001 0.000 0.290 388 Y C 2.318 178.212 175.900 -0.011 0.000 1.137 388 Y CA 0.853 58.959 58.100 0.011 0.000 1.163 388 Y CB -0.303 38.174 38.460 0.028 0.000 0.988 388 Y HN -0.098 nan 8.280 nan 0.000 0.518 389 I N 0.001 120.526 120.570 -0.075 0.000 2.127 389 I HA -0.364 3.807 4.170 0.002 0.000 0.241 389 I C 2.697 178.631 176.117 -0.306 0.000 1.075 389 I CA 1.345 62.503 61.300 -0.236 0.000 1.334 389 I CB -0.947 36.984 38.000 -0.115 0.000 1.040 389 I HN 0.286 nan 8.210 nan 0.000 0.405 390 A N 0.476 123.191 122.820 -0.175 0.000 1.892 390 A HA -0.261 4.060 4.320 0.002 0.000 0.218 390 A C 2.255 179.725 177.584 -0.190 0.000 1.188 390 A CA 1.843 53.783 52.037 -0.161 0.000 0.631 390 A CB -0.584 18.372 19.000 -0.073 0.000 0.822 390 A HN 0.384 nan 8.150 nan 0.000 0.447 391 E N -0.049 120.056 120.200 -0.158 0.000 2.049 391 E HA -0.195 4.156 4.350 0.002 0.000 0.198 391 E C 2.085 178.560 176.600 -0.208 0.000 1.007 391 E CA 1.337 57.656 56.400 -0.136 0.000 0.809 391 E CB -0.542 29.120 29.700 -0.063 0.000 0.749 391 E HN 0.697 nan 8.360 nan 0.000 0.450 392 L N 0.348 121.361 121.223 -0.350 0.000 2.079 392 L HA -0.216 4.125 4.340 0.002 0.000 0.210 392 L C 2.700 179.289 176.870 -0.469 0.000 1.081 392 L CA 1.233 55.845 54.840 -0.379 0.000 0.752 392 L CB -0.384 41.368 42.059 -0.511 0.000 0.896 392 L HN 0.071 nan 8.230 nan 0.000 0.433 393 R N -0.348 119.817 120.500 -0.559 0.000 2.088 393 R HA -0.196 4.145 4.340 0.002 0.000 0.232 393 R C 2.459 178.591 176.300 -0.280 0.000 1.136 393 R CA 1.651 57.400 56.100 -0.586 0.000 0.926 393 R CB -0.474 29.561 30.300 -0.441 0.000 0.837 393 R HN 0.247 nan 8.270 nan 0.000 0.429 394 R N 1.040 121.432 120.500 -0.179 0.000 2.112 394 R HA -0.208 4.133 4.340 0.002 0.000 0.242 394 R C 2.252 178.512 176.300 -0.068 0.000 1.137 394 R CA 2.016 58.062 56.100 -0.089 0.000 0.944 394 R CB -0.451 29.808 30.300 -0.068 0.000 0.857 394 R HN 0.225 nan 8.270 nan 0.000 0.435 395 I N 0.877 121.400 120.570 -0.078 0.000 2.127 395 I HA -0.305 3.866 4.170 0.002 0.000 0.241 395 I C 1.906 178.012 176.117 -0.019 0.000 1.075 395 I CA 1.249 62.532 61.300 -0.028 0.000 1.334 395 I CB -0.261 37.746 38.000 0.012 0.000 1.040 395 I HN 0.215 nan 8.210 nan 0.000 0.405 396 L N 0.354 121.535 121.223 -0.071 0.000 2.737 396 L HA -0.034 4.307 4.340 0.002 0.000 0.246 396 L C 1.679 178.579 176.870 0.050 0.000 1.153 396 L CA 0.170 54.997 54.840 -0.022 0.000 0.920 396 L CB -0.443 41.543 42.059 -0.121 0.000 1.090 396 L HN 0.185 nan 8.230 nan 0.000 0.430 397 S N -1.399 114.318 115.700 0.028 0.000 2.691 397 S HA -0.001 4.470 4.470 0.002 0.000 0.241 397 S C 1.859 176.480 174.600 0.035 0.000 1.077 397 S CA -0.249 57.985 58.200 0.057 0.000 0.900 397 S CB 0.281 63.505 63.200 0.041 0.000 0.805 397 S HN 0.266 nan 8.310 nan 0.000 0.529 398 K N 1.970 122.382 120.400 0.020 0.000 1.969 398 K HA -0.086 4.235 4.320 0.002 0.000 0.216 398 K C 1.007 177.623 176.600 0.025 0.000 1.048 398 K CA 1.477 57.775 56.287 0.018 0.000 0.948 398 K CB -0.371 32.136 32.500 0.011 0.000 0.726 398 K HN 0.155 nan 8.250 nan 0.000 0.442 399 E N 1.614 121.831 120.200 0.029 0.000 2.505 399 E HA -0.054 4.297 4.350 0.002 0.000 0.197 399 E C 0.868 177.490 176.600 0.037 0.000 1.111 399 E CA 0.347 56.767 56.400 0.032 0.000 0.887 399 E CB -0.220 29.501 29.700 0.034 0.000 0.913 399 E HN 0.441 nan 8.360 nan 0.000 0.517 400 S N -0.844 114.881 115.700 0.042 0.000 3.973 400 S HA -0.305 4.166 4.470 0.002 0.000 0.627 400 S C -0.151 174.488 174.600 0.065 0.000 2.126 400 S CA 0.787 59.016 58.200 0.047 0.000 4.069 400 S CB -0.860 62.364 63.200 0.041 0.000 0.220 400 S HN 0.391 nan 8.310 nan 0.000 0.739 401 V N 0.606 120.547 119.914 0.045 0.000 3.345 401 V HA -0.116 4.005 4.120 0.002 0.000 0.481 401 V C -0.235 175.918 176.094 0.098 0.000 0.682 401 V CA 0.733 63.060 62.300 0.046 0.000 2.024 401 V CB -1.592 30.264 31.823 0.054 0.000 2.475 401 V HN 0.965 nan 8.190 nan 0.000 0.501 402 N N 5.869 124.582 118.700 0.022 0.000 2.499 402 N HA 0.744 5.485 4.740 0.002 0.000 0.281 402 N C -0.337 175.255 175.510 0.136 0.000 1.098 402 N CA -0.274 52.766 53.050 -0.017 0.000 0.979 402 N CB 0.862 39.274 38.487 -0.126 0.000 1.121 402 N HN 0.803 nan 8.380 nan 0.000 0.466 403 W N 0.874 122.200 121.300 0.043 0.000 3.033 403 W HA 0.533 5.194 4.660 0.001 0.000 0.336 403 W C -1.329 175.337 176.519 0.245 0.000 1.173 403 W CA -0.960 56.467 57.345 0.137 0.000 1.185 403 W CB 0.697 30.221 29.460 0.106 0.000 1.425 403 W HN 0.511 nan 8.180 nan 0.000 0.536 404 Q N 0.934 121.027 119.800 0.489 0.000 2.377 404 Q HA 0.534 4.875 4.340 0.002 0.000 0.279 404 Q C -1.678 174.557 176.000 0.391 0.000 1.049 404 Q CA -0.681 55.325 55.803 0.337 0.000 0.825 404 Q CB 2.638 31.397 28.738 0.035 0.000 1.401 404 Q HN 0.379 nan 8.270 nan 0.000 0.404 405 T N 0.417 115.127 114.554 0.259 0.000 2.867 405 T HA 0.811 5.162 4.350 0.002 0.000 0.282 405 T C -1.032 173.698 174.700 0.051 0.000 1.000 405 T CA 0.084 62.324 62.100 0.233 0.000 1.042 405 T CB 1.138 70.169 68.868 0.272 0.000 0.973 405 T HN 0.740 nan 8.240 nan 0.000 0.465 406 A N 3.516 126.357 122.820 0.037 0.000 2.532 406 A HA 0.840 5.161 4.320 0.002 0.000 0.290 406 A C -0.973 176.574 177.584 -0.062 0.000 1.143 406 A CA -0.746 51.283 52.037 -0.013 0.000 0.728 406 A CB 1.672 20.668 19.000 -0.007 0.000 1.317 406 A HN 0.792 nan 8.150 nan 0.000 0.414 407 E N -0.141 120.031 120.200 -0.047 0.000 2.314 407 E HA 0.452 4.803 4.350 0.002 0.000 0.272 407 E C -1.838 174.755 176.600 -0.012 0.000 0.884 407 E CA -0.770 55.598 56.400 -0.053 0.000 0.753 407 E CB 1.866 31.563 29.700 -0.005 0.000 1.213 407 E HN 0.536 nan 8.360 nan 0.000 0.432 408 L N 4.387 125.607 121.223 -0.004 0.000 2.404 408 L HA 0.385 4.726 4.340 0.002 0.000 0.277 408 L C 0.091 176.966 176.870 0.010 0.000 1.184 408 L CA 1.165 56.001 54.840 -0.005 0.000 1.013 408 L CB -0.179 41.873 42.059 -0.012 0.000 1.318 408 L HN 0.692 nan 8.230 nan 0.000 0.435 409 G N 3.703 112.510 108.800 0.012 0.000 2.757 409 G HA2 -0.247 3.714 3.960 0.002 0.000 0.686 409 G HA3 -0.247 3.714 3.960 0.002 0.000 0.686 409 G C -0.428 174.498 174.900 0.043 0.000 1.452 409 G CA -0.238 44.874 45.100 0.021 0.000 0.922 409 G HN 0.952 nan 8.290 nan 0.000 0.588 410 K N 1.878 122.307 120.400 0.049 0.000 2.319 410 K HA 0.387 4.708 4.320 0.002 0.000 0.277 410 K C 1.670 178.300 176.600 0.049 0.000 1.111 410 K CA -0.210 56.110 56.287 0.056 0.000 1.093 410 K CB 0.333 32.866 32.500 0.055 0.000 0.910 410 K HN 1.324 nan 8.250 nan 0.000 0.452 411 V N 1.734 121.685 119.914 0.062 0.000 0.690 411 V HA -0.449 3.672 4.120 0.002 0.000 0.092 411 V C 0.987 177.104 176.094 0.038 0.000 0.805 411 V CA 2.085 64.418 62.300 0.056 0.000 3.103 411 V CB -0.851 30.997 31.823 0.043 0.000 0.206 411 V HN 0.982 nan 8.190 nan 0.000 0.121 412 D N 0.694 121.110 120.400 0.025 0.000 2.924 412 D HA 0.026 4.667 4.640 0.002 0.000 0.239 412 D C 1.208 177.516 176.300 0.013 0.000 1.198 412 D CA 0.400 54.409 54.000 0.015 0.000 0.958 412 D CB 0.368 41.174 40.800 0.010 0.000 1.169 412 D HN 0.444 nan 8.370 nan 0.000 0.438 413 Q N -0.247 119.562 119.800 0.014 0.000 2.263 413 Q HA 0.202 4.543 4.340 0.002 0.000 0.218 413 Q C 1.093 177.090 176.000 -0.004 0.000 0.992 413 Q CA 0.248 56.054 55.803 0.005 0.000 0.844 413 Q CB -0.387 28.355 28.738 0.006 0.000 1.126 413 Q HN 0.273 nan 8.270 nan 0.000 0.547 414 G N -0.484 108.310 108.800 -0.009 0.000 2.502 414 G HA2 0.523 4.484 3.960 0.002 0.000 0.305 414 G HA3 0.523 4.484 3.960 0.002 0.000 0.305 414 G C -0.353 174.542 174.900 -0.009 0.000 1.190 414 G CA 0.087 45.175 45.100 -0.019 0.000 0.933 414 G HN 0.295 nan 8.290 nan 0.000 0.503 415 G N -1.838 106.953 108.800 -0.015 0.000 2.461 415 G HA2 0.701 4.662 3.960 0.002 0.000 0.329 415 G HA3 0.701 4.662 3.960 0.002 0.000 0.329 415 G C -0.211 174.685 174.900 -0.007 0.000 1.170 415 G CA -0.022 45.074 45.100 -0.007 0.000 0.935 415 G HN 1.062 nan 8.290 nan 0.000 0.492 416 G N -2.322 106.481 108.800 0.005 0.000 2.694 416 G HA2 0.752 4.713 3.960 0.002 0.000 0.290 416 G HA3 0.752 4.713 3.960 0.002 0.000 0.290 416 G C -0.602 174.310 174.900 0.021 0.000 1.386 416 G CA -0.240 44.867 45.100 0.012 0.000 0.872 416 G HN 1.669 nan 8.290 nan 0.000 0.475 417 G N -0.084 108.737 108.800 0.036 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 -0.341 174.611 174.900 0.087 0.000 2.618 417 G CA 0.305 45.447 45.100 0.069 0.000 0.788 417 G HN 1.245 nan 8.290 nan 0.000 0.498 418 T N -0.224 114.397 114.554 0.110 0.000 2.927 418 T HA 0.602 4.953 4.350 0.002 0.000 0.281 418 T C 1.659 176.391 174.700 0.053 0.000 0.998 418 T CA -0.452 61.691 62.100 0.070 0.000 1.019 418 T CB 1.483 70.381 68.868 0.049 0.000 1.061 418 T HN 1.135 nan 8.240 nan 0.000 0.518 419 I N -0.864 119.675 120.570 -0.052 0.000 3.684 419 I HA 0.374 4.545 4.170 0.002 0.000 0.308 419 I C 1.853 177.820 176.117 -0.250 0.000 1.263 419 I CA -0.322 60.849 61.300 -0.215 0.000 1.174 419 I CB -0.804 37.096 38.000 -0.166 0.000 1.021 419 I HN 0.668 nan 8.210 nan 0.000 0.451 420 A N 1.978 124.729 122.820 -0.114 0.000 1.929 420 A HA -0.174 4.147 4.320 0.002 0.000 0.216 420 A C 2.188 179.725 177.584 -0.078 0.000 1.176 420 A CA 1.556 53.548 52.037 -0.075 0.000 0.628 420 A CB -0.883 18.121 19.000 0.007 0.000 0.816 420 A HN 0.778 nan 8.150 nan 0.000 0.444 421 Y N -0.705 119.568 120.300 -0.045 0.000 2.373 421 Y HA 0.040 4.591 4.550 0.002 0.000 0.293 421 Y C 1.654 177.505 175.900 -0.082 0.000 1.129 421 Y CA 0.739 58.808 58.100 -0.052 0.000 1.226 421 Y CB -0.711 37.724 38.460 -0.041 0.000 1.000 421 Y HN 0.209 nan 8.280 nan 0.000 0.549 422 I N 0.411 120.468 120.570 -0.855 0.000 2.264 422 I HA -0.274 3.897 4.170 0.002 0.000 0.248 422 I C 2.094 178.007 176.117 -0.340 0.000 1.111 422 I CA 1.548 62.465 61.300 -0.639 0.000 1.382 422 I CB -0.268 37.356 38.000 -0.627 0.000 1.060 422 I HN 0.331 nan 8.210 nan 0.000 0.418 423 L N -0.134 120.939 121.223 -0.250 0.000 2.463 423 L HA 0.144 4.485 4.340 0.002 0.000 0.219 423 L C 2.592 179.454 176.870 -0.014 0.000 1.088 423 L CA 0.327 55.097 54.840 -0.117 0.000 0.849 423 L CB -0.262 41.699 42.059 -0.163 0.000 1.012 423 L HN 0.127 nan 8.230 nan 0.000 0.468 424 A N -0.214 122.576 122.820 -0.049 0.000 2.172 424 A HA -0.215 4.106 4.320 0.002 0.000 0.216 424 A C 2.051 179.634 177.584 -0.003 0.000 1.154 424 A CA 1.145 53.180 52.037 -0.004 0.000 0.701 424 A CB -0.404 18.602 19.000 0.009 0.000 0.789 424 A HN 0.437 nan 8.150 nan 0.000 0.465 425 E N -1.286 118.855 120.200 -0.099 0.000 2.331 425 E HA -0.212 4.139 4.350 0.002 0.000 0.199 425 E C 1.049 177.550 176.600 -0.165 0.000 1.008 425 E CA 1.102 57.404 56.400 -0.164 0.000 0.843 425 E CB -0.175 29.344 29.700 -0.301 0.000 0.761 425 E HN 0.861 nan 8.360 nan 0.000 0.507 426 Y N -1.501 118.827 120.300 0.047 0.000 2.490 426 Y HA 0.130 4.681 4.550 0.002 0.000 0.285 426 Y C 1.771 177.789 175.900 0.197 0.000 1.117 426 Y CA 0.435 58.604 58.100 0.116 0.000 1.262 426 Y CB 0.959 39.498 38.460 0.131 0.000 1.043 426 Y HN 0.203 nan 8.280 nan 0.000 0.553 427 G N -0.624 108.314 108.800 0.230 0.000 2.205 427 G HA2 -0.206 3.755 3.960 0.002 0.000 0.180 427 G HA3 -0.206 3.755 3.960 0.002 0.000 0.180 427 G C 0.242 175.035 174.900 -0.178 0.000 1.004 427 G CA -0.358 44.803 45.100 0.102 0.000 0.670 427 G HN 0.077 nan 8.290 nan 0.000 0.496 428 M N 0.464 120.027 119.600 -0.063 0.000 2.150 428 M HA 0.250 4.731 4.480 0.002 0.000 0.278 428 M C 0.579 176.742 176.300 -0.228 0.000 1.213 428 M CA 0.654 55.872 55.300 -0.136 0.000 1.147 428 M CB 0.158 32.732 32.600 -0.044 0.000 1.371 428 M HN -0.023 nan 8.290 nan 0.000 0.444 429 Q N 1.793 121.380 119.800 -0.354 0.000 2.509 429 Q HA 0.414 4.755 4.340 0.002 0.000 0.236 429 Q C -1.201 174.399 176.000 -0.666 0.000 1.073 429 Q CA -0.190 55.225 55.803 -0.646 0.000 0.867 429 Q CB 0.707 28.795 28.738 -1.084 0.000 1.181 429 Q HN 0.440 nan 8.270 nan 0.000 0.526 430 V N 2.738 122.496 119.914 -0.260 0.000 2.975 430 V HA 0.667 4.788 4.120 0.002 0.000 0.318 430 V C 0.105 176.276 176.094 0.128 0.000 1.077 430 V CA -0.908 61.366 62.300 -0.045 0.000 1.000 430 V CB 2.283 34.088 31.823 -0.031 0.000 1.066 430 V HN 0.661 nan 8.190 nan 0.000 0.452 431 I N 0.089 120.751 120.570 0.152 0.000 2.828 431 I HA 0.368 4.539 4.170 0.002 0.000 0.295 431 I C -1.584 174.530 176.117 -0.006 0.000 1.459 431 I CA -0.409 60.975 61.300 0.141 0.000 1.015 431 I CB 2.404 40.562 38.000 0.263 0.000 1.345 431 I HN 0.587 nan 8.210 nan 0.000 0.449 432 D N 5.860 126.241 120.400 -0.033 0.000 2.277 432 D HA 0.361 5.002 4.640 0.002 0.000 0.249 432 D C -0.745 175.401 176.300 -0.257 0.000 1.134 432 D CA 0.133 54.070 54.000 -0.104 0.000 0.863 432 D CB 1.347 42.117 40.800 -0.049 0.000 1.143 432 D HN 0.413 nan 8.370 nan 0.000 0.458 433 C N 1.093 120.224 119.300 -0.282 0.000 3.017 433 C HA 0.977 5.438 4.460 0.002 0.000 0.380 433 C C 0.617 175.511 174.990 -0.160 0.000 1.583 433 C CA -0.232 58.556 59.018 -0.382 0.000 1.616 433 C CB 1.450 28.949 27.740 -0.401 0.000 2.145 433 C HN 0.832 nan 8.230 nan 0.000 0.466 434 G N -0.525 108.209 108.800 -0.111 0.000 2.347 434 G HA2 0.332 4.293 3.960 0.002 0.000 0.477 434 G HA3 0.332 4.293 3.960 0.002 0.000 0.477 434 G C -1.535 173.335 174.900 -0.050 0.000 1.349 434 G CA -0.337 44.740 45.100 -0.038 0.000 1.000 434 G HN 0.821 nan 8.290 nan 0.000 0.605 435 V N 0.176 120.072 119.914 -0.030 0.000 2.997 435 V HA 0.754 4.875 4.120 0.002 0.000 0.311 435 V C 1.178 177.269 176.094 -0.005 0.000 1.066 435 V CA 0.002 62.291 62.300 -0.018 0.000 1.039 435 V CB 1.502 33.320 31.823 -0.007 0.000 1.081 435 V HN 1.978 nan 8.190 nan 0.000 0.467 436 A N 3.495 126.322 122.820 0.011 0.000 2.274 436 A HA 0.739 5.060 4.320 0.002 0.000 0.309 436 A C -0.520 177.070 177.584 0.011 0.000 1.226 436 A CA -0.375 51.668 52.037 0.009 0.000 0.853 436 A CB 0.096 19.111 19.000 0.025 0.000 1.146 436 A HN 0.748 nan 8.150 nan 0.000 0.518 437 L N 1.458 122.676 121.223 -0.009 0.000 2.335 437 L HA 0.596 4.937 4.340 0.002 0.000 0.268 437 L C -0.820 176.033 176.870 -0.027 0.000 1.016 437 L CA -1.081 53.752 54.840 -0.012 0.000 0.805 437 L CB 1.564 43.611 42.059 -0.021 0.000 1.311 437 L HN 0.554 nan 8.230 nan 0.000 0.456 438 L N 2.014 123.217 121.223 -0.034 0.000 2.346 438 L HA 0.443 4.784 4.340 0.002 0.000 0.276 438 L C -0.225 176.615 176.870 -0.051 0.000 1.006 438 L CA -0.160 54.651 54.840 -0.049 0.000 0.817 438 L CB 1.331 43.354 42.059 -0.060 0.000 1.272 438 L HN 0.830 nan 8.230 nan 0.000 0.421 442 A N 1.264 124.205 122.820 0.202 0.000 2.282 442 A HA 0.455 4.776 4.320 0.002 0.000 0.319 442 A C -1.751 175.858 177.584 0.042 0.000 1.121 442 A CA -1.501 50.619 52.037 0.138 0.000 0.836 442 A CB 0.902 19.946 19.000 0.073 0.000 1.146 442 A HN -0.070 nan 8.150 nan 0.000 0.494 443 P HA -0.083 nan 4.420 nan 0.000 0.219 443 P C -0.646 176.357 177.300 -0.495 0.000 1.146 443 P CA 1.313 64.094 63.100 -0.532 0.000 0.808 443 P CB 0.106 31.277 31.700 -0.881 0.000 0.779 444 W N 0.096 121.353 121.300 -0.072 0.000 2.587 444 W HA 0.339 5.000 4.660 0.001 0.000 0.324 444 W C -0.166 176.324 176.519 -0.049 0.000 1.008 444 W CA -0.556 56.769 57.345 -0.035 0.000 1.265 444 W CB 1.218 30.648 29.460 -0.049 0.000 1.328 444 W HN -0.249 nan 8.180 nan 0.000 0.432 445 E N 2.830 123.098 120.200 0.113 0.000 2.222 445 E HA 0.684 5.035 4.350 0.002 0.000 0.267 445 E C -0.523 176.088 176.600 0.019 0.000 0.963 445 E CA -0.996 55.426 56.400 0.036 0.000 0.837 445 E CB 2.215 31.912 29.700 -0.004 0.000 1.183 445 E HN 0.270 nan 8.360 nan 0.000 0.403 446 I N 1.214 121.757 120.570 -0.046 0.000 2.603 446 I HA 0.366 4.537 4.170 0.002 0.000 0.300 446 I C -0.428 175.685 176.117 -0.007 0.000 1.017 446 I CA -0.587 60.662 61.300 -0.085 0.000 1.098 446 I CB 1.888 39.728 38.000 -0.266 0.000 1.279 446 I HN 0.526 nan 8.210 nan 0.000 0.437 447 S N 2.246 117.977 115.700 0.052 0.000 2.556 447 S HA 0.464 4.935 4.470 0.002 0.000 0.271 447 S C -0.813 173.878 174.600 0.152 0.000 1.135 447 S CA -0.792 57.460 58.200 0.088 0.000 0.858 447 S CB 1.863 65.113 63.200 0.083 0.000 1.114 447 S HN 0.524 nan 8.310 nan 0.000 0.468 448 S N 0.558 116.357 115.700 0.165 0.000 2.452 448 S HA 0.295 4.766 4.470 0.002 0.000 0.284 448 S C 0.998 175.729 174.600 0.218 0.000 1.171 448 S CA -0.711 57.638 58.200 0.248 0.000 1.064 448 S CB 0.251 63.609 63.200 0.263 0.000 0.967 448 S HN 0.709 nan 8.310 nan 0.000 0.484 449 K N 3.662 124.251 120.400 0.315 0.000 2.074 449 K HA -0.186 4.135 4.320 0.002 0.000 0.209 449 K C 2.278 178.854 176.600 -0.040 0.000 1.048 449 K CA 1.589 58.035 56.287 0.266 0.000 0.926 449 K CB -0.441 32.359 32.500 0.501 0.000 0.713 449 K HN 0.726 nan 8.250 nan 0.000 0.444 450 A N 2.304 125.020 122.820 -0.173 0.000 1.892 450 A HA -0.248 4.072 4.320 0.002 0.000 0.218 450 A C 1.778 179.200 177.584 -0.269 0.000 1.188 450 A CA 2.105 53.762 52.037 -0.633 0.000 0.631 450 A CB -0.510 17.916 19.000 -0.956 0.000 0.822 450 A HN 0.229 nan 8.150 nan 0.000 0.447 451 D N 0.054 120.397 120.400 -0.095 0.000 2.097 451 D HA -0.128 4.513 4.640 0.002 0.000 0.195 451 D C 1.963 178.223 176.300 -0.067 0.000 0.989 451 D CA 1.394 55.364 54.000 -0.050 0.000 0.827 451 D CB -0.442 40.367 40.800 0.015 0.000 0.966 451 D HN 0.554 nan 8.370 nan 0.000 0.456 452 I N 0.410 120.964 120.570 -0.027 0.000 2.087 452 I HA -0.356 3.815 4.170 0.002 0.000 0.240 452 I C 2.463 178.556 176.117 -0.040 0.000 1.054 452 I CA 1.340 62.640 61.300 -0.000 0.000 1.311 452 I CB -0.555 37.496 38.000 0.086 0.000 1.024 452 I HN -0.004 nan 8.210 nan 0.000 0.402 453 Y N 1.932 122.077 120.300 -0.257 0.000 2.014 453 Y HA -0.367 4.184 4.550 0.001 0.000 0.270 453 Y C 2.593 178.354 175.900 -0.231 0.000 1.145 453 Y CA 2.278 60.179 58.100 -0.331 0.000 1.106 453 Y CB -0.677 37.255 38.460 -0.879 0.000 0.968 453 Y HN 0.108 nan 8.280 nan 0.000 0.484 454 E N -0.448 119.603 120.200 -0.248 0.000 2.086 454 E HA -0.235 4.115 4.350 0.002 0.000 0.205 454 E C 2.243 178.682 176.600 -0.269 0.000 1.027 454 E CA 2.601 58.859 56.400 -0.235 0.000 0.830 454 E CB -0.711 28.937 29.700 -0.086 0.000 0.751 454 E HN 0.568 nan 8.360 nan 0.000 0.456 455 T N 0.250 114.645 114.554 -0.266 0.000 2.635 455 T HA -0.245 4.106 4.350 0.002 0.000 0.267 455 T C 1.777 176.089 174.700 -0.646 0.000 1.040 455 T CA 1.797 63.633 62.100 -0.439 0.000 1.156 455 T CB -0.317 68.291 68.868 -0.434 0.000 0.863 455 T HN 0.210 nan 8.240 nan 0.000 0.430 456 K N 0.848 120.979 120.400 -0.448 0.000 2.020 456 K HA -0.200 4.121 4.320 0.002 0.000 0.212 456 K C 2.128 178.591 176.600 -0.229 0.000 1.050 456 K CA 1.763 57.866 56.287 -0.307 0.000 0.929 456 K CB -0.208 32.216 32.500 -0.128 0.000 0.714 456 K HN 0.222 nan 8.250 nan 0.000 0.443 457 N N 0.251 118.772 118.700 -0.299 0.000 2.137 457 N HA -0.148 4.593 4.740 0.002 0.000 0.190 457 N C 1.865 177.320 175.510 -0.092 0.000 1.017 457 N CA 1.443 54.364 53.050 -0.215 0.000 0.859 457 N CB -0.775 37.513 38.487 -0.330 0.000 1.002 457 N HN 0.442 nan 8.380 nan 0.000 0.428 458 G N 0.160 108.884 108.800 -0.127 0.000 2.440 458 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 458 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 458 G C 1.454 176.434 174.900 0.134 0.000 1.154 458 G CA 0.475 45.569 45.100 -0.010 0.000 0.767 458 G HN 0.388 nan 8.290 nan 0.000 0.552 459 Y N 1.741 122.032 120.300 -0.016 0.000 2.089 459 Y HA -0.217 4.334 4.550 0.001 0.000 0.282 459 Y C 3.485 179.447 175.900 0.103 0.000 1.139 459 Y CA 1.101 59.211 58.100 0.017 0.000 1.123 459 Y CB -0.303 38.152 38.460 -0.008 0.000 0.980 459 Y HN 0.354 nan 8.280 nan 0.000 0.493 460 S N 0.890 116.724 115.700 0.224 0.000 2.387 460 S HA -0.259 4.212 4.470 0.002 0.000 0.230 460 S C 1.767 176.451 174.600 0.140 0.000 1.035 460 S CA 0.960 59.244 58.200 0.140 0.000 1.014 460 S CB -0.852 62.387 63.200 0.065 0.000 0.836 460 S HN 0.367 nan 8.310 nan 0.000 0.466 461 A N -0.307 122.596 122.820 0.138 0.000 2.281 461 A HA 0.437 4.758 4.320 0.002 0.000 0.231 461 A C 0.848 178.565 177.584 0.221 0.000 1.317 461 A CA -0.031 52.083 52.037 0.128 0.000 0.959 461 A CB -1.011 18.041 19.000 0.088 0.000 0.900 461 A HN 0.580 nan 8.150 nan 0.000 0.497 462 F N -0.277 119.702 119.950 0.049 0.000 2.775 462 F HA 0.250 4.778 4.527 0.002 0.000 0.313 462 F C 1.131 176.952 175.800 0.034 0.000 1.121 462 F CA -0.598 57.429 58.000 0.046 0.000 1.206 462 F CB 0.114 39.156 39.000 0.070 0.000 1.052 462 F HN 0.258 nan 8.300 nan 0.000 0.524 463 L N -1.419 119.816 121.223 0.019 0.000 2.084 463 L HA 0.182 4.523 4.340 0.002 0.000 0.202 463 L C 1.356 178.163 176.870 -0.105 0.000 1.074 463 L CA 1.324 56.133 54.840 -0.052 0.000 0.757 463 L CB -0.531 41.530 42.059 0.003 0.000 0.918 463 L HN 0.017 nan 8.230 nan 0.000 0.444 464 N N -0.215 118.444 118.700 -0.069 0.000 2.784 464 N HA 0.125 4.866 4.740 0.002 0.000 0.227 464 N C 0.290 175.757 175.510 -0.072 0.000 1.109 464 N CA -0.163 52.844 53.050 -0.071 0.000 1.184 464 N CB -0.390 38.074 38.487 -0.038 0.000 1.554 464 N HN 0.196 nan 8.380 nan 0.000 0.589 465 N N 0.000 118.678 118.700 -0.037 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 465 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667