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_Q 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 0.000 176.837 176.870 -0.055 0.000 1.165 5 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 5 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 6 L N 1.702 122.882 121.223 -0.071 0.000 2.296 6 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 6 L C 0.506 177.290 176.870 -0.143 0.000 1.023 6 L CA -0.757 54.028 54.840 -0.091 0.000 0.812 6 L CB 1.450 43.461 42.059 -0.080 0.000 1.223 6 L HN 0.535 nan 8.230 nan 0.000 0.421 7 K N 3.352 123.640 120.400 -0.187 0.000 2.527 7 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 7 K C -0.386 175.970 176.600 -0.407 0.000 0.981 7 K CA 0.501 56.590 56.287 -0.330 0.000 1.009 7 K CB 0.528 32.771 32.500 -0.428 0.000 0.895 7 K HN 0.552 nan 8.250 nan 0.000 0.493 8 E N 3.351 123.257 120.200 -0.490 0.000 2.281 8 E HA 0.105 4.454 4.350 -0.000 0.000 0.266 8 E C -1.118 175.185 176.600 -0.494 0.000 0.893 8 E CA -0.571 55.581 56.400 -0.413 0.000 0.798 8 E CB 1.006 30.565 29.700 -0.235 0.000 1.245 8 E HN 0.324 nan 8.360 nan 0.000 0.410 9 Y N 3.066 123.237 120.300 -0.215 0.000 2.724 9 Y HA 0.093 4.643 4.550 -0.000 0.000 0.332 9 Y C 0.761 176.539 175.900 -0.203 0.000 1.276 9 Y CA -0.636 57.310 58.100 -0.256 0.000 1.597 9 Y CB -0.024 38.288 38.460 -0.248 0.000 1.584 9 Y HN 0.043 nan 8.280 nan 0.000 0.478 10 K N 0.647 120.993 120.400 -0.090 0.000 2.285 10 K HA -0.013 4.307 4.320 -0.000 0.000 0.255 10 K C 0.414 176.980 176.600 -0.056 0.000 1.000 10 K CA -0.193 56.048 56.287 -0.076 0.000 0.887 10 K CB 0.842 33.287 32.500 -0.091 0.000 0.997 10 K HN 0.567 nan 8.250 nan 0.000 0.510 11 N N -0.690 117.993 118.700 -0.028 0.000 2.285 11 N HA 0.041 4.781 4.740 -0.000 0.000 0.262 11 N C 0.939 176.385 175.510 -0.106 0.000 1.299 11 N CA 0.166 53.219 53.050 0.004 0.000 0.930 11 N CB 0.505 39.065 38.487 0.122 0.000 1.157 11 N HN 0.606 nan 8.380 nan 0.000 0.532 12 A N -0.036 122.681 122.820 -0.172 0.000 1.924 12 A HA 0.077 4.397 4.320 -0.000 0.000 0.211 12 A C 0.276 177.408 177.584 -0.754 0.000 1.198 12 A CA 0.206 51.915 52.037 -0.547 0.000 0.657 12 A CB -0.383 18.268 19.000 -0.581 0.000 0.852 12 A HN 0.650 nan 8.150 nan 0.000 0.454 13 W N 0.301 121.518 121.300 -0.139 0.000 1.673 13 W HA 0.310 4.970 4.660 -0.000 0.000 0.369 13 W C 1.106 177.613 176.519 -0.021 0.000 1.661 13 W CA 0.614 57.995 57.345 0.061 0.000 1.821 13 W CB 0.047 29.610 29.460 0.172 0.000 1.427 13 W HN 0.479 nan 8.180 nan 0.000 0.755 14 D N -1.267 119.333 120.400 0.333 0.000 4.365 14 D HA -0.390 4.250 4.640 -0.000 0.000 0.198 14 D C 1.636 178.012 176.300 0.126 0.000 0.997 14 D CA 2.131 56.236 54.000 0.175 0.000 2.182 14 D CB -1.526 39.337 40.800 0.104 0.000 1.147 14 D HN 0.425 nan 8.370 nan 0.000 0.409 15 K N 1.376 121.791 120.400 0.026 0.000 2.089 15 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 15 K C 1.950 178.612 176.600 0.103 0.000 1.048 15 K CA 1.654 57.938 56.287 -0.005 0.000 0.926 15 K CB -0.435 31.987 32.500 -0.131 0.000 0.714 15 K HN 0.328 nan 8.250 nan 0.000 0.448 16 Y N 1.021 121.407 120.300 0.143 0.000 2.285 16 Y HA -0.192 4.358 4.550 -0.000 0.000 0.227 16 Y C 1.980 177.975 175.900 0.158 0.000 1.003 16 Y CA 1.300 59.508 58.100 0.180 0.000 1.003 16 Y CB -1.218 37.398 38.460 0.259 0.000 0.994 16 Y HN 0.336 nan 8.280 nan 0.000 0.500 17 D N -1.727 118.912 120.400 0.398 0.000 3.910 17 D HA -0.411 4.229 4.640 -0.000 0.000 0.153 17 D C 0.968 177.360 176.300 0.154 0.000 0.802 17 D CA 2.601 56.733 54.000 0.221 0.000 1.009 17 D CB -0.964 39.937 40.800 0.169 0.000 0.453 17 D HN 0.510 nan 8.370 nan 0.000 0.422 18 D N -1.286 119.186 120.400 0.121 0.000 2.921 18 D HA -0.327 4.313 4.640 -0.000 0.000 0.202 18 D C 0.856 177.187 176.300 0.051 0.000 1.082 18 D CA 2.333 56.387 54.000 0.090 0.000 1.014 18 D CB -0.336 40.535 40.800 0.117 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.752 117.670 120.400 0.037 0.000 3.507 19 K HA -0.324 3.996 4.320 -0.000 0.000 0.287 19 K C 1.404 177.986 176.600 -0.031 0.000 0.922 19 K CA 2.338 58.624 56.287 -0.002 0.000 1.216 19 K CB -1.597 30.904 32.500 0.001 0.000 1.428 19 K HN 0.576 nan 8.250 nan 0.000 0.453 20 Q N -0.037 119.758 119.800 -0.009 0.000 2.103 20 Q HA 0.242 4.582 4.340 -0.000 0.000 0.193 20 Q C 1.906 177.871 176.000 -0.059 0.000 0.986 20 Q CA 0.810 56.600 55.803 -0.021 0.000 0.834 20 Q CB -0.124 28.626 28.738 0.020 0.000 0.915 20 Q HN 0.194 nan 8.270 nan 0.000 0.483 21 L N 1.378 122.603 121.223 0.003 0.000 2.058 21 L HA -0.366 3.973 4.340 -0.000 0.000 0.226 21 L C 2.491 179.196 176.870 -0.276 0.000 1.089 21 L CA 1.757 56.585 54.840 -0.021 0.000 0.799 21 L CB -0.614 41.545 42.059 0.167 0.000 0.900 21 L HN 0.243 nan 8.230 nan 0.000 0.442 22 K N -0.391 119.839 120.400 -0.283 0.000 1.977 22 K HA -0.282 4.038 4.320 -0.000 0.000 0.218 22 K C 2.066 178.169 176.600 -0.829 0.000 1.051 22 K CA 2.067 57.946 56.287 -0.679 0.000 0.953 22 K CB -0.294 32.039 32.500 -0.278 0.000 0.727 22 K HN 0.160 nan 8.250 nan 0.000 0.445 23 E N 0.730 120.680 120.200 -0.416 0.000 2.147 23 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 23 E C 1.511 177.927 176.600 -0.306 0.000 1.005 23 E CA 1.111 57.321 56.400 -0.317 0.000 0.810 23 E CB 0.005 29.598 29.700 -0.180 0.000 0.736 23 E HN 0.061 nan 8.360 nan 0.000 0.460 24 V N 0.789 120.539 119.914 -0.274 0.000 3.488 24 V HA -0.121 3.999 4.120 -0.000 0.000 0.273 24 V C 1.100 177.109 176.094 -0.143 0.000 1.209 24 V CA 1.642 63.853 62.300 -0.149 0.000 1.179 24 V CB -1.084 30.710 31.823 -0.049 0.000 0.842 24 V HN 0.489 nan 8.190 nan 0.000 0.515 25 F N -2.113 117.610 119.950 -0.379 0.000 2.532 25 F HA 0.508 5.035 4.527 -0.000 0.000 0.372 25 F C 1.845 177.538 175.800 -0.178 0.000 0.806 25 F CA 0.243 58.037 58.000 -0.344 0.000 0.992 25 F CB -0.416 38.095 39.000 -0.815 0.000 0.990 25 F HN -0.116 nan 8.300 nan 0.000 0.632 26 A N 1.815 124.071 122.820 -0.939 0.000 1.940 26 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 26 A C 2.002 179.490 177.584 -0.159 0.000 1.190 26 A CA 2.728 54.480 52.037 -0.476 0.000 0.647 26 A CB -1.009 17.678 19.000 -0.520 0.000 0.821 26 A HN 0.571 nan 8.150 nan 0.000 0.457 27 L N -2.561 118.551 121.223 -0.186 0.000 2.672 27 L HA 0.217 4.557 4.340 -0.000 0.000 0.236 27 L C 2.405 179.259 176.870 -0.027 0.000 1.092 27 L CA 0.268 55.028 54.840 -0.132 0.000 0.887 27 L CB -0.188 41.735 42.059 -0.226 0.000 1.168 27 L HN 0.436 nan 8.230 nan 0.000 0.502 28 G N 0.533 109.330 108.800 -0.005 0.000 2.910 28 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.206 28 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.206 28 G C 0.978 176.035 174.900 0.262 0.000 1.406 28 G CA 1.074 46.244 45.100 0.117 0.000 0.816 28 G HN 0.177 nan 8.290 nan 0.000 0.669 29 D N 0.029 120.610 120.400 0.301 0.000 2.117 29 D HA -0.057 4.583 4.640 -0.000 0.000 0.198 29 D C 1.678 178.172 176.300 0.325 0.000 0.982 29 D CA 0.279 54.484 54.000 0.342 0.000 0.828 29 D CB -0.137 40.863 40.800 0.333 0.000 0.967 29 D HN 0.007 nan 8.370 nan 0.000 0.464 30 R N 0.357 121.031 120.500 0.290 0.000 2.824 30 R HA -0.005 4.335 4.340 -0.000 0.000 0.240 30 R C -0.338 176.173 176.300 0.351 0.000 1.548 30 R CA 0.171 56.427 56.100 0.259 0.000 1.119 30 R CB -1.071 29.303 30.300 0.123 0.000 1.189 30 R HN 0.136 nan 8.270 nan 0.000 0.596 31 F N 1.542 121.654 119.950 0.271 0.000 1.759 31 F HA -0.008 4.519 4.527 -0.000 0.000 0.251 31 F C 0.594 176.531 175.800 0.227 0.000 1.266 31 F CA 0.121 58.298 58.000 0.296 0.000 1.245 31 F CB -0.211 38.887 39.000 0.163 0.000 2.065 31 F HN 0.139 nan 8.300 nan 0.000 0.108 32 K N 1.520 122.075 120.400 0.258 0.000 1.969 32 K HA -0.115 4.205 4.320 -0.000 0.000 0.216 32 K C 1.764 178.213 176.600 -0.252 0.000 1.048 32 K CA 2.194 58.533 56.287 0.087 0.000 0.948 32 K CB -1.081 31.661 32.500 0.403 0.000 0.726 32 K HN 0.525 nan 8.250 nan 0.000 0.442 33 N N -0.281 118.226 118.700 -0.322 0.000 2.013 33 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 33 N C 1.864 177.245 175.510 -0.215 0.000 1.051 33 N CA 1.442 54.145 53.050 -0.579 0.000 0.851 33 N CB -0.255 38.138 38.487 -0.156 0.000 1.044 33 N HN 0.125 nan 8.380 nan 0.000 0.422 34 F N 1.652 121.543 119.950 -0.099 0.000 2.167 34 F HA -0.217 4.309 4.527 -0.000 0.000 0.301 34 F C 2.006 177.765 175.800 -0.069 0.000 1.066 34 F CA 1.403 59.391 58.000 -0.021 0.000 1.285 34 F CB -0.259 38.789 39.000 0.080 0.000 1.032 34 F HN 0.202 nan 8.300 nan 0.000 0.495 35 I N -1.693 118.690 120.570 -0.312 0.000 3.526 35 I HA -0.105 4.065 4.170 -0.000 0.000 0.294 35 I C 2.400 178.331 176.117 -0.310 0.000 1.229 35 I CA 0.731 61.792 61.300 -0.398 0.000 1.408 35 I CB -0.218 37.581 38.000 -0.336 0.000 1.127 35 I HN 0.175 nan 8.210 nan 0.000 0.439 36 S N 2.288 117.787 115.700 -0.335 0.000 2.351 36 S HA -0.209 4.260 4.470 -0.000 0.000 0.220 36 S C 1.471 175.939 174.600 -0.220 0.000 1.035 36 S CA 2.024 60.044 58.200 -0.300 0.000 1.031 36 S CB -0.493 62.396 63.200 -0.517 0.000 0.928 36 S HN 0.665 nan 8.310 nan 0.000 0.433 37 N N 0.519 119.084 118.700 -0.226 0.000 2.542 37 N HA 0.053 4.793 4.740 -0.000 0.000 0.234 37 N C 0.642 176.067 175.510 -0.142 0.000 1.257 37 N CA 0.393 53.349 53.050 -0.158 0.000 0.883 37 N CB -0.814 37.586 38.487 -0.145 0.000 1.197 37 N HN 0.449 nan 8.380 nan 0.000 0.488 38 C N -0.737 118.470 119.300 -0.156 0.000 2.854 38 C HA 0.253 4.713 4.460 -0.000 0.000 0.524 38 C C 1.596 176.548 174.990 -0.064 0.000 1.332 38 C CA -0.276 58.664 59.018 -0.130 0.000 2.553 38 C CB 0.344 27.954 27.740 -0.216 0.000 3.360 38 C HN 0.371 nan 8.230 nan 0.000 0.541 39 K N 1.717 122.071 120.400 -0.076 0.000 2.410 39 K HA 0.156 4.476 4.320 -0.000 0.000 0.200 39 K C -0.533 176.062 176.600 -0.008 0.000 1.023 39 K CA 0.561 56.830 56.287 -0.030 0.000 1.149 39 K CB 0.204 32.673 32.500 -0.053 0.000 0.859 39 K HN 0.587 nan 8.250 nan 0.000 0.514 40 T N -0.587 113.952 114.554 -0.024 0.000 3.566 40 T HA 0.240 4.590 4.350 -0.000 0.000 0.330 40 T C -0.153 174.525 174.700 -0.037 0.000 0.877 40 T CA -0.769 61.318 62.100 -0.021 0.000 1.030 40 T CB 1.123 69.959 68.868 -0.053 0.000 1.033 40 T HN 0.027 nan 8.240 nan 0.000 0.463 41 E N 1.002 121.170 120.200 -0.054 0.000 2.641 41 E HA 0.139 4.488 4.350 -0.000 0.000 0.224 41 E C 0.575 177.157 176.600 -0.029 0.000 0.951 41 E CA -0.418 55.954 56.400 -0.047 0.000 1.102 41 E CB 1.129 30.710 29.700 -0.199 0.000 1.091 41 E HN 0.268 nan 8.360 nan 0.000 0.507 42 R N 1.841 122.311 120.500 -0.049 0.000 2.487 42 R HA 0.075 4.415 4.340 -0.000 0.000 0.288 42 R C -0.801 175.495 176.300 -0.007 0.000 1.394 42 R CA -0.071 56.019 56.100 -0.017 0.000 1.155 42 R CB 0.152 30.449 30.300 -0.006 0.000 1.156 42 R HN -0.048 nan 8.270 nan 0.000 0.553 43 E N 0.861 121.056 120.200 -0.007 0.000 2.236 43 E HA -0.288 4.062 4.350 -0.000 0.000 0.228 43 E C 0.789 177.374 176.600 -0.024 0.000 1.493 43 E CA 1.355 57.745 56.400 -0.016 0.000 0.703 43 E CB -1.925 27.766 29.700 -0.016 0.000 1.149 43 E HN 0.685 nan 8.360 nan 0.000 0.362 44 C N -3.331 115.957 119.300 -0.020 0.000 2.693 44 C HA 0.374 4.834 4.460 -0.000 0.000 0.286 44 C C 1.972 176.934 174.990 -0.046 0.000 1.277 44 C CA -0.357 58.647 59.018 -0.022 0.000 1.705 44 C CB -0.943 26.799 27.740 0.003 0.000 1.879 44 C HN 0.325 nan 8.230 nan 0.000 0.607 45 V N 2.038 121.916 119.914 -0.060 0.000 2.469 45 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 45 V C 2.774 178.790 176.094 -0.130 0.000 1.064 45 V CA 2.758 65.000 62.300 -0.096 0.000 1.066 45 V CB -1.366 30.399 31.823 -0.097 0.000 0.667 45 V HN 0.680 nan 8.190 nan 0.000 0.461 46 T N -0.069 114.422 114.554 -0.104 0.000 2.607 46 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 46 T C 1.770 176.392 174.700 -0.130 0.000 1.049 46 T CA 2.093 64.122 62.100 -0.118 0.000 1.162 46 T CB -0.283 68.540 68.868 -0.075 0.000 0.863 46 T HN 0.650 nan 8.240 nan 0.000 0.424 47 E N 0.616 120.763 120.200 -0.088 0.000 2.013 47 E HA -0.131 4.219 4.350 -0.000 0.000 0.202 47 E C 2.282 178.833 176.600 -0.082 0.000 1.018 47 E CA 0.953 57.310 56.400 -0.072 0.000 0.834 47 E CB -0.399 29.278 29.700 -0.039 0.000 0.770 47 E HN 0.170 nan 8.360 nan 0.000 0.459 48 L N 1.142 122.320 121.223 -0.075 0.000 2.081 48 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 48 L C 2.253 179.060 176.870 -0.105 0.000 1.080 48 L CA 1.587 56.385 54.840 -0.070 0.000 0.754 48 L CB -0.543 41.476 42.059 -0.066 0.000 0.893 48 L HN 0.275 nan 8.230 nan 0.000 0.433 49 I N -0.555 119.897 120.570 -0.197 0.000 2.286 49 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 49 I C 2.510 178.523 176.117 -0.174 0.000 1.104 49 I CA 0.898 61.998 61.300 -0.334 0.000 1.397 49 I CB -0.128 37.517 38.000 -0.593 0.000 1.072 49 I HN 0.239 nan 8.210 nan 0.000 0.417 50 K N 0.396 120.675 120.400 -0.202 0.000 2.148 50 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 50 K C 1.958 178.485 176.600 -0.121 0.000 1.050 50 K CA 1.543 57.664 56.287 -0.276 0.000 0.942 50 K CB 0.036 32.316 32.500 -0.366 0.000 0.724 50 K HN 0.179 nan 8.250 nan 0.000 0.446 51 T N 1.027 115.549 114.554 -0.053 0.000 2.746 51 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 51 T C 0.951 175.688 174.700 0.062 0.000 1.039 51 T CA 0.978 63.086 62.100 0.014 0.000 1.142 51 T CB -0.170 68.706 68.868 0.013 0.000 0.866 51 T HN 0.417 nan 8.240 nan 0.000 0.444 52 A N 0.743 123.613 122.820 0.082 0.000 2.256 52 A HA 0.368 4.687 4.320 -0.000 0.000 0.276 52 A C 0.917 178.614 177.584 0.187 0.000 1.259 52 A CA -0.319 51.821 52.037 0.172 0.000 0.813 52 A CB 0.016 19.190 19.000 0.289 0.000 1.200 52 A HN 0.380 nan 8.150 nan 0.000 0.506 53 E N -2.116 118.205 120.200 0.202 0.000 3.170 53 E HA -0.220 4.130 4.350 -0.000 0.000 0.284 53 E C 0.723 177.495 176.600 0.286 0.000 0.967 53 E CA 1.316 57.818 56.400 0.171 0.000 0.919 53 E CB -1.335 28.341 29.700 -0.039 0.000 1.469 53 E HN 0.677 nan 8.360 nan 0.000 0.444 54 K N 1.255 121.782 120.400 0.211 0.000 2.439 54 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 54 K C 0.716 177.430 176.600 0.189 0.000 1.041 54 K CA 1.090 57.495 56.287 0.196 0.000 0.970 54 K CB -0.061 32.523 32.500 0.139 0.000 0.773 54 K HN 0.161 nan 8.250 nan 0.000 0.479 55 S N -0.149 115.670 115.700 0.199 0.000 3.811 55 S HA 0.509 4.979 4.470 -0.000 0.000 0.205 55 S C 0.572 175.267 174.600 0.157 0.000 1.445 55 S CA -0.213 58.078 58.200 0.152 0.000 1.097 55 S CB -0.599 62.678 63.200 0.129 0.000 1.350 55 S HN 0.513 nan 8.310 nan 0.000 0.471 56 G N 0.488 109.379 108.800 0.152 0.000 2.396 56 G HA2 0.162 4.122 3.960 -0.000 0.000 0.254 56 G HA3 0.162 4.122 3.960 -0.000 0.000 0.254 56 G C -0.889 174.131 174.900 0.200 0.000 1.248 56 G CA -0.586 44.537 45.100 0.038 0.000 1.033 56 G HN 0.830 nan 8.290 nan 0.000 0.502 57 Y N -1.821 118.535 120.300 0.093 0.000 2.518 57 Y HA 0.044 4.593 4.550 -0.000 0.000 0.022 57 Y C 1.126 177.020 175.900 -0.011 0.000 1.713 57 Y CA 1.833 60.006 58.100 0.121 0.000 1.411 57 Y CB -0.714 37.951 38.460 0.343 0.000 2.057 57 Y HN 1.528 nan 8.280 nan 0.000 0.256 58 R N 0.841 121.231 120.500 -0.184 0.000 4.750 58 R HA 0.068 4.408 4.340 -0.000 0.000 0.036 58 R C 1.370 177.278 176.300 -0.654 0.000 0.797 58 R CA 0.964 56.769 56.100 -0.492 0.000 2.150 58 R CB -0.842 29.357 30.300 -0.167 0.000 1.192 58 R HN 0.773 nan 8.270 nan 0.000 0.453 59 N N 0.743 119.252 118.700 -0.319 0.000 2.209 59 N HA -0.409 4.331 4.740 -0.000 0.000 0.153 59 N C 1.277 176.657 175.510 -0.216 0.000 0.326 59 N CA 3.225 56.132 53.050 -0.238 0.000 1.500 59 N CB -1.330 37.030 38.487 -0.212 0.000 1.300 59 N HN 0.498 nan 8.380 nan 0.000 0.409 60 I N 1.224 121.657 120.570 -0.229 0.000 4.792 60 I HA -0.447 3.723 4.170 -0.000 0.000 0.050 60 I C 1.813 177.897 176.117 -0.055 0.000 0.633 60 I CA 3.538 64.781 61.300 -0.095 0.000 0.487 60 I CB -1.093 36.872 38.000 -0.058 0.000 0.488 60 I HN 0.758 nan 8.210 nan 0.000 0.159 61 E N -0.517 119.650 120.200 -0.055 0.000 2.290 61 E HA 0.100 4.449 4.350 -0.000 0.000 0.199 61 E C 0.541 177.112 176.600 -0.048 0.000 0.912 61 E CA 0.704 57.083 56.400 -0.034 0.000 0.924 61 E CB -0.354 29.340 29.700 -0.011 0.000 0.901 61 E HN 0.686 nan 8.360 nan 0.000 0.487 62 D N 1.700 122.062 120.400 -0.064 0.000 2.662 62 D HA 0.067 4.707 4.640 -0.000 0.000 0.228 62 D C -0.696 175.561 176.300 -0.072 0.000 1.090 62 D CA 0.312 54.275 54.000 -0.062 0.000 1.118 62 D CB -0.589 40.172 40.800 -0.066 0.000 1.129 62 D HN -0.003 nan 8.370 nan 0.000 0.472 63 I N 1.300 121.831 120.570 -0.064 0.000 2.371 63 I HA 0.174 4.344 4.170 -0.000 0.000 0.282 63 I C 0.441 176.525 176.117 -0.055 0.000 1.031 63 I CA -0.039 61.220 61.300 -0.069 0.000 1.180 63 I CB 1.112 39.069 38.000 -0.072 0.000 1.336 63 I HN 0.212 nan 8.210 nan 0.000 0.467 64 L N 5.392 126.583 121.223 -0.054 0.000 3.298 64 L HA 0.470 4.810 4.340 -0.000 0.000 0.296 64 L C 1.449 178.292 176.870 -0.045 0.000 1.237 64 L CA 0.254 55.068 54.840 -0.044 0.000 1.038 64 L CB 0.244 42.280 42.059 -0.038 0.000 1.423 64 L HN 0.751 nan 8.230 nan 0.000 0.605 65 A N 0.403 123.191 122.820 -0.054 0.000 1.693 65 A HA -0.308 4.011 4.320 -0.000 0.000 0.227 65 A C 1.622 179.176 177.584 -0.050 0.000 0.457 65 A CA 2.106 54.111 52.037 -0.054 0.000 1.106 65 A CB -1.038 17.934 19.000 -0.046 0.000 1.453 65 A HN 0.276 nan 8.150 nan 0.000 0.714 66 K N 0.031 120.405 120.400 -0.043 0.000 2.358 66 K HA 0.303 4.623 4.320 -0.000 0.000 0.200 66 K C 1.764 178.341 176.600 -0.038 0.000 1.030 66 K CA 0.912 57.176 56.287 -0.039 0.000 1.097 66 K CB -0.213 32.268 32.500 -0.032 0.000 0.862 66 K HN 0.729 nan 8.250 nan 0.000 0.534 67 G N 1.727 110.501 108.800 -0.042 0.000 2.462 67 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.220 67 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.220 67 G C 1.042 175.916 174.900 -0.043 0.000 1.121 67 G CA 0.806 45.882 45.100 -0.041 0.000 0.758 67 G HN 0.220 nan 8.290 nan 0.000 0.559 68 E N -0.488 119.682 120.200 -0.051 0.000 2.753 68 E HA 0.061 4.411 4.350 -0.000 0.000 0.218 68 E C 0.423 176.991 176.600 -0.053 0.000 0.956 68 E CA 0.700 57.067 56.400 -0.054 0.000 1.244 68 E CB 0.032 29.691 29.700 -0.067 0.000 1.114 68 E HN 0.420 nan 8.360 nan 0.000 0.530 69 T N 0.314 114.839 114.554 -0.049 0.000 3.177 69 T HA -0.241 4.109 4.350 -0.000 0.000 0.439 69 T C 0.303 174.972 174.700 -0.051 0.000 0.771 69 T CA -0.071 62.001 62.100 -0.046 0.000 2.254 69 T CB -1.588 67.257 68.868 -0.038 0.000 1.667 69 T HN 0.187 nan 8.240 nan 0.000 0.619 70 L N 1.566 122.754 121.223 -0.059 0.000 2.825 70 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 70 L C 0.430 177.269 176.870 -0.052 0.000 1.125 70 L CA 1.570 56.372 54.840 -0.064 0.000 1.023 70 L CB -0.464 41.550 42.059 -0.076 0.000 1.377 70 L HN 0.881 nan 8.230 nan 0.000 0.471 71 K N 2.298 122.670 120.400 -0.048 0.000 2.491 71 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 71 K C -0.966 175.611 176.600 -0.040 0.000 0.982 71 K CA -0.581 55.681 56.287 -0.040 0.000 0.794 71 K CB 0.655 33.134 32.500 -0.036 0.000 1.488 71 K HN 0.527 nan 8.250 nan 0.000 0.360 72 E N 0.490 120.669 120.200 -0.036 0.000 2.892 72 E HA 0.054 4.404 4.350 -0.000 0.000 0.273 72 E C 0.517 177.094 176.600 -0.039 0.000 0.921 72 E CA 1.045 57.424 56.400 -0.035 0.000 0.968 72 E CB -0.383 29.299 29.700 -0.031 0.000 0.941 72 E HN 0.782 nan 8.360 nan 0.000 0.492 73 G N 2.626 111.402 108.800 -0.040 0.000 2.186 73 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.266 73 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.266 73 G C -0.248 174.609 174.900 -0.071 0.000 0.982 73 G CA 0.468 45.538 45.100 -0.049 0.000 0.670 73 G HN 0.741 nan 8.290 nan 0.000 0.533 74 D N 0.650 121.010 120.400 -0.068 0.000 2.264 74 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 74 D C 0.623 176.851 176.300 -0.119 0.000 1.070 74 D CA 0.333 54.276 54.000 -0.094 0.000 0.912 74 D CB 0.950 41.706 40.800 -0.074 0.000 1.193 74 D HN 0.637 nan 8.370 nan 0.000 0.427 75 K N -0.507 119.759 120.400 -0.224 0.000 2.541 75 K HA 0.576 4.896 4.320 -0.000 0.000 0.250 75 K C -0.874 175.565 176.600 -0.268 0.000 0.950 75 K CA -0.904 55.148 56.287 -0.391 0.000 0.805 75 K CB 1.780 33.647 32.500 -1.055 0.000 1.166 75 K HN 0.200 nan 8.250 nan 0.000 0.430 76 V N -0.499 119.504 119.914 0.147 0.000 3.130 76 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 76 V C -1.377 175.034 176.094 0.528 0.000 1.158 76 V CA -0.981 61.461 62.300 0.236 0.000 1.029 76 V CB 1.268 33.084 31.823 -0.012 0.000 1.057 76 V HN 0.877 nan 8.190 nan 0.000 0.436 77 Y N 0.317 120.823 120.300 0.343 0.000 2.605 77 Y HA 0.998 5.548 4.550 -0.000 0.000 0.343 77 Y C -0.451 175.560 175.900 0.185 0.000 1.036 77 Y CA -1.459 56.808 58.100 0.277 0.000 1.065 77 Y CB 1.697 40.261 38.460 0.173 0.000 1.288 77 Y HN 1.216 nan 8.280 nan 0.000 0.481 78 A N 2.936 126.055 122.820 0.499 0.000 2.353 78 A HA 0.452 4.772 4.320 -0.000 0.000 0.299 78 A C -1.496 176.277 177.584 0.315 0.000 1.089 78 A CA -0.842 51.392 52.037 0.328 0.000 0.736 78 A CB 0.882 20.017 19.000 0.226 0.000 1.195 78 A HN 0.780 nan 8.150 nan 0.000 0.447 79 N N 2.026 120.894 118.700 0.281 0.000 2.455 79 N HA 0.114 4.854 4.740 -0.000 0.000 0.280 79 N C -0.861 174.720 175.510 0.118 0.000 1.055 79 N CA -0.059 53.095 53.050 0.173 0.000 0.961 79 N CB 1.002 39.586 38.487 0.163 0.000 1.121 79 N HN 0.784 nan 8.380 nan 0.000 0.476 80 N N 2.677 121.430 118.700 0.089 0.000 2.699 80 N HA 0.098 4.837 4.740 -0.000 0.000 0.232 80 N C -0.225 175.313 175.510 0.048 0.000 1.027 80 N CA -0.389 52.704 53.050 0.072 0.000 0.920 80 N CB 0.244 38.777 38.487 0.076 0.000 1.148 80 N HN 0.454 nan 8.380 nan 0.000 0.509 81 R N 3.007 123.533 120.500 0.043 0.000 3.591 81 R HA -0.237 4.103 4.340 -0.000 0.000 0.268 81 R C 0.964 177.274 176.300 0.018 0.000 1.102 81 R CA 1.217 57.333 56.100 0.027 0.000 0.732 81 R CB -1.917 28.395 30.300 0.019 0.000 1.117 81 R HN 0.968 nan 8.270 nan 0.000 0.472 82 G N -1.603 107.209 108.800 0.021 0.000 2.257 82 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.267 82 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.267 82 G C 0.899 175.797 174.900 -0.004 0.000 0.984 82 G CA 0.663 45.767 45.100 0.006 0.000 0.626 82 G HN 0.410 nan 8.290 nan 0.000 0.540 83 K N 0.735 121.136 120.400 0.002 0.000 2.314 83 K HA 0.264 4.584 4.320 -0.000 0.000 0.198 83 K C 1.365 177.969 176.600 0.006 0.000 1.045 83 K CA 1.062 57.347 56.287 -0.003 0.000 0.988 83 K CB 0.410 32.907 32.500 -0.006 0.000 0.783 83 K HN 0.687 nan 8.250 nan 0.000 0.484 84 G N 0.923 109.735 108.800 0.019 0.000 2.605 84 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 84 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 84 G C -1.868 173.055 174.900 0.039 0.000 1.304 84 G CA -0.429 44.689 45.100 0.030 0.000 0.941 84 G HN 0.024 nan 8.290 nan 0.000 0.475 85 L N 0.539 121.787 121.223 0.042 0.000 2.482 85 L HA 0.838 5.178 4.340 -0.000 0.000 0.263 85 L C -1.498 175.427 176.870 0.091 0.000 0.957 85 L CA -0.909 53.964 54.840 0.055 0.000 0.836 85 L CB 2.008 44.057 42.059 -0.017 0.000 1.324 85 L HN 0.640 nan 8.230 nan 0.000 0.406 86 I N 4.822 125.489 120.570 0.161 0.000 2.534 86 I HA 0.551 4.720 4.170 -0.000 0.000 0.288 86 I C -1.483 174.786 176.117 0.254 0.000 1.077 86 I CA -0.544 60.861 61.300 0.174 0.000 1.051 86 I CB 1.647 39.788 38.000 0.235 0.000 1.234 86 I HN 0.728 nan 8.210 nan 0.000 0.425 87 M N 7.047 126.730 119.600 0.138 0.000 2.436 87 M HA 0.513 4.993 4.480 -0.000 0.000 0.331 87 M C -1.392 175.002 176.300 0.156 0.000 1.135 87 M CA -0.442 55.004 55.300 0.242 0.000 0.987 87 M CB 2.052 34.687 32.600 0.057 0.000 1.687 87 M HN 0.382 nan 8.290 nan 0.000 0.445 88 F N 2.003 122.135 119.950 0.304 0.000 2.575 88 F HA 0.769 5.296 4.527 -0.000 0.000 0.330 88 F C -0.629 175.310 175.800 0.232 0.000 1.056 88 F CA -0.999 57.141 58.000 0.234 0.000 0.964 88 F CB 1.853 40.951 39.000 0.162 0.000 1.258 88 F HN 0.393 nan 8.300 nan 0.000 0.484 89 L N 3.076 124.493 121.223 0.324 0.000 2.666 89 L HA 0.505 4.844 4.340 -0.000 0.000 0.258 89 L C -1.398 175.534 176.870 0.103 0.000 0.991 89 L CA -0.229 54.705 54.840 0.158 0.000 0.916 89 L CB 0.388 42.522 42.059 0.126 0.000 1.199 89 L HN 0.378 nan 8.230 nan 0.000 0.439 90 I N 3.327 123.938 120.570 0.068 0.000 2.752 90 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 90 I C 1.305 177.411 176.117 -0.018 0.000 1.188 90 I CA 0.978 62.290 61.300 0.020 0.000 1.427 90 I CB 0.696 38.694 38.000 -0.004 0.000 1.365 90 I HN 0.706 nan 8.210 nan 0.000 0.585 91 G N 3.885 112.658 108.800 -0.046 0.000 2.788 91 G HA2 0.454 4.413 3.960 -0.000 0.000 0.293 91 G HA3 0.454 4.413 3.960 -0.000 0.000 0.293 91 G C 0.317 175.182 174.900 -0.059 0.000 1.305 91 G CA -0.670 44.398 45.100 -0.055 0.000 1.005 91 G HN 0.549 nan 8.290 nan 0.000 0.496 92 K N -0.070 120.298 120.400 -0.053 0.000 1.988 92 K HA -0.096 4.224 4.320 -0.000 0.000 0.221 92 K C 0.907 177.476 176.600 -0.052 0.000 1.053 92 K CA 1.388 57.648 56.287 -0.046 0.000 0.959 92 K CB -0.285 32.190 32.500 -0.041 0.000 0.728 92 K HN 0.562 nan 8.250 nan 0.000 0.447 93 E N 1.921 122.079 120.200 -0.069 0.000 2.458 93 E HA -0.032 4.318 4.350 -0.000 0.000 0.264 93 E C -2.224 174.323 176.600 -0.087 0.000 1.097 93 E CA -1.127 55.226 56.400 -0.078 0.000 0.973 93 E CB -0.084 29.548 29.700 -0.115 0.000 0.963 93 E HN 0.191 nan 8.360 nan 0.000 0.451 94 P HA 0.018 nan 4.420 nan 0.000 0.276 94 P C 0.689 177.917 177.300 -0.121 0.000 1.244 94 P CA -0.410 62.675 63.100 -0.024 0.000 0.801 94 P CB 0.801 32.580 31.700 0.132 0.000 1.006 95 L N 1.807 122.958 121.223 -0.119 0.000 2.043 95 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 95 L C 2.646 179.414 176.870 -0.169 0.000 1.075 95 L CA 2.245 56.923 54.840 -0.270 0.000 0.752 95 L CB -2.511 39.494 42.059 -0.090 0.000 0.891 95 L HN 0.532 nan 8.230 nan 0.000 0.432 96 Y N 0.980 121.239 120.300 -0.069 0.000 2.348 96 Y HA -0.286 4.264 4.550 -0.000 0.000 0.285 96 Y C 2.297 178.194 175.900 -0.006 0.000 1.173 96 Y CA 1.789 59.887 58.100 -0.003 0.000 1.263 96 Y CB -1.118 37.341 38.460 -0.002 0.000 0.974 96 Y HN 0.127 nan 8.280 nan 0.000 0.547 97 T N -0.089 114.082 114.554 -0.638 0.000 2.668 97 T HA 0.306 4.656 4.350 -0.000 0.000 0.262 97 T C 1.008 175.520 174.700 -0.314 0.000 1.045 97 T CA 1.472 63.194 62.100 -0.630 0.000 1.152 97 T CB -0.850 67.764 68.868 -0.422 0.000 0.864 97 T HN 0.707 nan 8.240 nan 0.000 0.419 98 G N -0.605 108.032 108.800 -0.271 0.000 2.323 98 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 98 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 98 G C -2.124 172.639 174.900 -0.228 0.000 1.278 98 G CA -0.996 44.056 45.100 -0.080 0.000 0.860 98 G HN 0.163 nan 8.290 nan 0.000 0.504 99 F N -0.565 119.363 119.950 -0.037 0.000 2.664 99 F HA 0.733 5.259 4.527 -0.000 0.000 0.317 99 F C -0.130 175.643 175.800 -0.045 0.000 1.108 99 F CA -0.937 57.048 58.000 -0.025 0.000 0.957 99 F CB 2.567 41.577 39.000 0.018 0.000 1.365 99 F HN 0.045 nan 8.300 nan 0.000 0.475 100 K N 2.958 123.455 120.400 0.162 0.000 2.579 100 K HA 0.480 4.800 4.320 -0.000 0.000 0.225 100 K C -1.037 175.648 176.600 0.142 0.000 0.992 100 K CA -0.018 56.290 56.287 0.035 0.000 1.018 100 K CB 1.039 33.449 32.500 -0.152 0.000 1.249 100 K HN 0.512 nan 8.250 nan 0.000 0.489 101 I N 2.884 123.568 120.570 0.189 0.000 2.440 101 I HA 0.374 4.544 4.170 -0.000 0.000 0.294 101 I C 0.141 176.307 176.117 0.083 0.000 0.995 101 I CA -0.895 60.471 61.300 0.110 0.000 1.306 101 I CB 1.015 39.044 38.000 0.048 0.000 1.407 101 I HN 0.164 nan 8.210 nan 0.000 0.501 102 L N 4.841 126.049 121.223 -0.025 0.000 2.372 102 L HA 0.619 4.959 4.340 -0.000 0.000 0.274 102 L C 0.073 176.849 176.870 -0.156 0.000 0.988 102 L CA -0.392 54.358 54.840 -0.150 0.000 0.833 102 L CB 1.820 43.751 42.059 -0.213 0.000 1.236 102 L HN 0.727 nan 8.230 nan 0.000 0.410 103 G N 2.188 110.879 108.800 -0.181 0.000 2.453 103 G HA2 0.886 4.845 3.960 -0.000 0.000 0.323 103 G HA3 0.886 4.845 3.960 -0.000 0.000 0.323 103 G C -1.398 173.423 174.900 -0.132 0.000 1.198 103 G CA -0.419 44.594 45.100 -0.145 0.000 0.959 103 G HN 0.768 nan 8.290 nan 0.000 0.482 104 A N 0.747 123.512 122.820 -0.090 0.000 2.590 104 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 104 A C -0.993 176.564 177.584 -0.044 0.000 1.050 104 A CA -0.826 51.159 52.037 -0.087 0.000 0.697 104 A CB 0.706 19.640 19.000 -0.110 0.000 1.277 104 A HN 1.711 nan 8.150 nan 0.000 0.411 105 H N -0.249 118.797 119.070 -0.039 0.000 2.467 105 H HA 0.695 5.251 4.556 -0.000 0.000 0.331 105 H C 0.492 175.805 175.328 -0.024 0.000 1.120 105 H CA -0.328 55.702 56.048 -0.030 0.000 1.270 105 H CB 0.617 30.363 29.762 -0.026 0.000 1.466 105 H HN 0.667 nan 8.280 nan 0.000 0.504 106 I N -1.121 119.487 120.570 0.064 0.000 3.860 106 I HA 0.142 4.312 4.170 -0.000 0.000 0.319 106 I C -0.309 175.854 176.117 0.076 0.000 1.279 106 I CA -0.506 60.796 61.300 0.003 0.000 1.220 106 I CB -0.106 37.882 38.000 -0.020 0.000 1.027 106 I HN 0.491 nan 8.210 nan 0.000 0.428 107 D N 1.651 122.177 120.400 0.209 0.000 2.329 107 D HA 0.385 5.025 4.640 -0.000 0.000 0.246 107 D C -0.410 176.019 176.300 0.216 0.000 1.111 107 D CA -0.186 53.929 54.000 0.191 0.000 0.941 107 D CB 1.745 42.669 40.800 0.206 0.000 1.169 107 D HN 0.062 nan 8.370 nan 0.000 0.441 108 S N -0.048 115.749 115.700 0.161 0.000 2.541 108 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 108 S C -2.751 171.920 174.600 0.118 0.000 1.133 108 S CA -1.083 57.148 58.200 0.052 0.000 0.876 108 S CB 2.111 65.222 63.200 -0.148 0.000 1.105 108 S HN 0.464 nan 8.310 nan 0.000 0.470 109 P HA 0.282 nan 4.420 nan 0.000 0.265 109 P C -0.751 176.665 177.300 0.194 0.000 1.187 109 P CA 0.000 63.053 63.100 -0.079 0.000 0.766 109 P CB 0.208 31.703 31.700 -0.342 0.000 0.820 110 R N 1.301 121.842 120.500 0.067 0.000 2.780 110 R HA 0.551 4.891 4.340 -0.000 0.000 0.280 110 R C -1.193 174.977 176.300 -0.217 0.000 1.016 110 R CA -0.975 55.073 56.100 -0.087 0.000 0.854 110 R CB -0.133 30.296 30.300 0.215 0.000 1.293 110 R HN 0.188 nan 8.270 nan 0.000 0.483 111 L N 0.637 121.700 121.223 -0.266 0.000 2.375 111 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 111 L C -0.826 176.031 176.870 -0.023 0.000 1.058 111 L CA -0.752 54.016 54.840 -0.120 0.000 0.803 111 L CB 1.314 43.319 42.059 -0.090 0.000 1.212 111 L HN 0.878 nan 8.230 nan 0.000 0.451 112 D N 0.767 121.169 120.400 0.003 0.000 2.726 112 D HA 0.245 4.885 4.640 -0.000 0.000 0.203 112 D C -0.688 175.605 176.300 -0.011 0.000 1.297 112 D CA -0.623 53.365 54.000 -0.018 0.000 0.863 112 D CB 0.500 41.264 40.800 -0.059 0.000 1.669 112 D HN 0.300 nan 8.370 nan 0.000 0.561 113 L N 1.210 122.412 121.223 -0.036 0.000 2.667 113 L HA -0.076 4.264 4.340 -0.000 0.000 0.296 113 L C 1.448 178.289 176.870 -0.049 0.000 1.252 113 L CA 0.379 55.183 54.840 -0.059 0.000 0.891 113 L CB -0.071 41.920 42.059 -0.113 0.000 1.141 113 L HN 0.290 nan 8.230 nan 0.000 0.501 114 K N 1.998 122.371 120.400 -0.045 0.000 2.332 114 K HA 0.050 4.370 4.320 -0.000 0.000 0.246 114 K C 1.102 177.672 176.600 -0.049 0.000 1.066 114 K CA -0.644 55.619 56.287 -0.040 0.000 0.898 114 K CB 0.255 32.743 32.500 -0.019 0.000 1.192 114 K HN 0.548 nan 8.250 nan 0.000 0.509 115 Q N 0.658 120.437 119.800 -0.035 0.000 2.172 115 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 115 Q C -0.061 175.947 176.000 0.013 0.000 0.964 115 Q CA 1.115 56.916 55.803 -0.003 0.000 0.855 115 Q CB 0.087 28.820 28.738 -0.008 0.000 0.918 115 Q HN 0.421 nan 8.270 nan 0.000 0.444 116 N N 0.437 119.120 118.700 -0.027 0.000 2.723 116 N HA 0.132 4.872 4.740 -0.000 0.000 0.290 116 N C -2.046 173.410 175.510 -0.089 0.000 1.882 116 N CA -0.794 52.235 53.050 -0.035 0.000 0.851 116 N CB 1.223 39.711 38.487 0.001 0.000 1.234 116 N HN 0.097 nan 8.380 nan 0.000 0.491 117 P HA -0.104 nan 4.420 nan 0.000 0.217 117 P C 0.653 177.877 177.300 -0.127 0.000 1.150 117 P CA 0.400 63.382 63.100 -0.197 0.000 0.832 117 P CB 0.760 32.246 31.700 -0.357 0.000 0.787 118 L N 1.402 122.457 121.223 -0.281 0.000 2.361 118 L HA 0.235 4.575 4.340 -0.000 0.000 0.278 118 L C -0.327 176.578 176.870 0.058 0.000 1.113 118 L CA -0.584 54.167 54.840 -0.148 0.000 0.849 118 L CB -0.738 41.231 42.059 -0.151 0.000 1.155 118 L HN 0.060 nan 8.230 nan 0.000 0.452 119 Y N 2.086 122.354 120.300 -0.054 0.000 2.638 119 Y HA 0.627 5.177 4.550 -0.000 0.000 0.335 119 Y C -1.334 174.565 175.900 -0.002 0.000 1.155 119 Y CA -1.223 56.865 58.100 -0.020 0.000 1.046 119 Y CB 1.074 39.519 38.460 -0.025 0.000 1.303 119 Y HN 0.606 nan 8.280 nan 0.000 0.460 120 E N 2.262 122.491 120.200 0.049 0.000 2.185 120 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 120 E C -1.991 174.668 176.600 0.098 0.000 0.879 120 E CA -0.626 55.749 56.400 -0.042 0.000 0.756 120 E CB 1.247 30.952 29.700 0.008 0.000 1.152 120 E HN 0.770 nan 8.360 nan 0.000 0.416 121 D N 3.690 124.125 120.400 0.058 0.000 2.481 121 D HA 0.146 4.786 4.640 -0.000 0.000 0.246 121 D C -1.125 175.213 176.300 0.063 0.000 1.109 121 D CA -0.204 53.878 54.000 0.137 0.000 0.845 121 D CB 1.222 42.186 40.800 0.274 0.000 1.160 121 D HN 0.531 nan 8.370 nan 0.000 0.534 122 T N 4.663 119.250 114.554 0.054 0.000 2.851 122 T HA -0.165 4.185 4.350 -0.000 0.000 0.470 122 T C 0.329 175.043 174.700 0.022 0.000 0.782 122 T CA 0.815 62.936 62.100 0.035 0.000 2.467 122 T CB -0.776 68.113 68.868 0.035 0.000 1.668 122 T HN 0.764 nan 8.240 nan 0.000 0.572 123 D N -1.334 119.078 120.400 0.020 0.000 4.508 123 D HA -0.266 4.374 4.640 -0.000 0.000 0.178 123 D C 1.110 177.412 176.300 0.002 0.000 0.644 123 D CA 1.803 55.811 54.000 0.013 0.000 1.244 123 D CB -1.332 39.475 40.800 0.012 0.000 0.727 123 D HN 0.857 nan 8.370 nan 0.000 0.495 124 L N 0.066 121.286 121.223 -0.004 0.000 2.535 124 L HA 0.361 4.701 4.340 -0.000 0.000 0.301 124 L C 0.466 177.299 176.870 -0.062 0.000 1.275 124 L CA 0.302 55.130 54.840 -0.021 0.000 0.843 124 L CB -0.069 41.980 42.059 -0.017 0.000 1.094 124 L HN 0.425 nan 8.230 nan 0.000 0.532 125 A N 2.694 125.461 122.820 -0.089 0.000 2.304 125 A HA 0.749 5.069 4.320 -0.000 0.000 0.314 125 A C -0.256 177.170 177.584 -0.264 0.000 1.187 125 A CA -0.718 51.206 52.037 -0.188 0.000 0.810 125 A CB 1.296 20.225 19.000 -0.118 0.000 1.183 125 A HN 0.748 nan 8.150 nan 0.000 0.487 126 M N 0.825 120.091 119.600 -0.558 0.000 2.278 126 M HA 0.658 5.138 4.480 -0.000 0.000 0.227 126 M C -0.818 175.213 176.300 -0.448 0.000 1.138 126 M CA -0.545 54.463 55.300 -0.486 0.000 1.014 126 M CB 0.588 32.898 32.600 -0.483 0.000 1.289 126 M HN 0.499 nan 8.290 nan 0.000 0.567 127 L N 1.060 122.175 121.223 -0.180 0.000 2.555 127 L HA 0.342 4.682 4.340 -0.000 0.000 0.264 127 L C -1.001 175.916 176.870 0.078 0.000 0.972 127 L CA -0.295 54.502 54.840 -0.071 0.000 0.876 127 L CB 1.350 43.333 42.059 -0.127 0.000 1.216 127 L HN 0.502 nan 8.230 nan 0.000 0.415 128 E N 1.823 122.130 120.200 0.178 0.000 2.437 128 E HA 0.319 4.668 4.350 -0.000 0.000 0.263 128 E C 0.113 176.740 176.600 0.044 0.000 1.030 128 E CA 0.319 56.791 56.400 0.120 0.000 0.934 128 E CB 0.732 30.463 29.700 0.052 0.000 0.943 128 E HN 0.661 nan 8.360 nan 0.000 0.444 129 T N -0.966 113.624 114.554 0.061 0.000 2.716 129 T HA 0.447 4.796 4.350 -0.000 0.000 0.286 129 T C -0.584 174.198 174.700 0.136 0.000 1.052 129 T CA -0.817 61.325 62.100 0.069 0.000 1.024 129 T CB 2.096 71.001 68.868 0.061 0.000 1.349 129 T HN 0.529 nan 8.240 nan 0.000 0.525 130 H N 1.043 120.127 119.070 0.024 0.000 3.225 130 H HA 0.191 4.747 4.556 -0.000 0.000 0.338 130 H C -1.292 174.037 175.328 0.002 0.000 1.433 130 H CA -0.831 55.233 56.048 0.027 0.000 1.648 130 H CB 0.031 29.770 29.762 -0.038 0.000 2.064 130 H HN 0.816 nan 8.280 nan 0.000 0.587 131 Y N 3.270 123.551 120.300 -0.031 0.000 2.890 131 Y HA 0.224 4.774 4.550 -0.000 0.000 0.341 131 Y C -1.106 174.842 175.900 0.081 0.000 1.269 131 Y CA -0.232 57.829 58.100 -0.066 0.000 1.517 131 Y CB -0.017 38.334 38.460 -0.181 0.000 1.314 131 Y HN 0.472 nan 8.280 nan 0.000 0.622 132 Y N 2.675 122.873 120.300 -0.171 0.000 2.442 132 Y HA 0.568 5.118 4.550 -0.000 0.000 0.344 132 Y C 0.590 176.394 175.900 -0.160 0.000 0.976 132 Y CA -0.719 57.261 58.100 -0.200 0.000 1.040 132 Y CB 1.951 40.331 38.460 -0.132 0.000 1.228 132 Y HN 1.147 nan 8.280 nan 0.000 0.451 133 G N 2.287 110.543 108.800 -0.905 0.000 2.234 133 G HA2 0.025 3.985 3.960 -0.000 0.000 0.235 133 G HA3 0.025 3.985 3.960 -0.000 0.000 0.235 133 G C 0.718 175.393 174.900 -0.375 0.000 0.997 133 G CA 0.200 44.812 45.100 -0.813 0.000 0.623 133 G HN 2.194 nan 8.290 nan 0.000 0.514 134 G N -0.349 108.359 108.800 -0.153 0.000 2.643 134 G HA2 0.102 4.062 3.960 -0.000 0.000 0.280 134 G HA3 0.102 4.062 3.960 -0.000 0.000 0.280 134 G C 0.631 175.501 174.900 -0.049 0.000 1.120 134 G CA 0.391 45.502 45.100 0.018 0.000 1.165 134 G HN 1.918 nan 8.290 nan 0.000 0.540 135 I N -1.958 118.523 120.570 -0.148 0.000 3.291 135 I HA 0.358 4.528 4.170 -0.000 0.000 0.279 135 I C 2.066 177.982 176.117 -0.335 0.000 1.294 135 I CA 0.391 61.566 61.300 -0.208 0.000 1.428 135 I CB -0.209 37.533 38.000 -0.431 0.000 1.070 135 I HN 0.250 nan 8.210 nan 0.000 0.478 136 K N 1.454 121.551 120.400 -0.505 0.000 4.460 136 K HA -0.308 4.011 4.320 -0.000 0.000 0.286 136 K C 0.528 176.745 176.600 -0.640 0.000 0.773 136 K CA 2.365 58.315 56.287 -0.562 0.000 1.065 136 K CB -1.297 31.085 32.500 -0.197 0.000 1.517 136 K HN 0.578 nan 8.250 nan 0.000 0.679 137 K N 1.130 121.337 120.400 -0.322 0.000 2.228 137 K HA 0.032 4.352 4.320 -0.000 0.000 0.284 137 K C -0.236 176.293 176.600 -0.118 0.000 1.088 137 K CA 0.010 56.217 56.287 -0.132 0.000 0.941 137 K CB -0.114 32.374 32.500 -0.020 0.000 1.158 137 K HN 0.223 nan 8.250 nan 0.000 0.438 138 Y N 1.219 121.503 120.300 -0.025 0.000 2.497 138 Y HA -0.044 4.506 4.550 -0.000 0.000 0.345 138 Y C 0.557 176.536 175.900 0.130 0.000 1.204 138 Y CA -0.071 58.024 58.100 -0.009 0.000 1.265 138 Y CB -0.199 38.188 38.460 -0.121 0.000 1.121 138 Y HN 0.410 nan 8.280 nan 0.000 0.493 139 Q N -0.879 119.078 119.800 0.261 0.000 3.179 139 Q HA 0.019 4.359 4.340 -0.000 0.000 0.328 139 Q C -0.214 175.936 176.000 0.250 0.000 1.336 139 Q CA 0.179 56.106 55.803 0.206 0.000 0.939 139 Q CB -0.669 28.142 28.738 0.122 0.000 1.658 139 Q HN 0.538 nan 8.270 nan 0.000 0.486 140 W N -0.489 120.852 121.300 0.068 0.000 2.991 140 W HA 0.197 4.857 4.660 -0.000 0.000 0.391 140 W C 0.747 177.311 176.519 0.075 0.000 1.054 140 W CA -0.348 57.038 57.345 0.069 0.000 1.856 140 W CB 0.398 29.893 29.460 0.059 0.000 1.132 140 W HN 0.178 nan 8.180 nan 0.000 0.601 141 V N -2.211 117.846 119.914 0.239 0.000 4.510 141 V HA 0.017 4.137 4.120 -0.000 0.000 0.153 141 V C 1.872 178.037 176.094 0.118 0.000 1.194 141 V CA 1.340 63.741 62.300 0.168 0.000 1.217 141 V CB -1.561 30.337 31.823 0.125 0.000 1.157 141 V HN 0.043 nan 8.190 nan 0.000 0.363 142 T N 2.117 116.722 114.554 0.086 0.000 2.850 142 T HA -0.249 4.101 4.350 -0.000 0.000 0.232 142 T C 0.868 175.604 174.700 0.060 0.000 1.186 142 T CA 2.516 64.654 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 0.901 nan 8.240 nan 0.000 0.505 143 L N 1.793 123.050 121.223 0.058 0.000 2.506 143 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 143 L C -2.784 174.132 176.870 0.076 0.000 1.228 143 L CA -1.800 53.077 54.840 0.062 0.000 0.850 143 L CB -1.097 41.008 42.059 0.076 0.000 1.110 143 L HN -0.037 nan 8.230 nan 0.000 0.496 144 P HA 0.279 nan 4.420 nan 0.000 0.267 144 P C -0.716 176.645 177.300 0.103 0.000 1.205 144 P CA -0.033 63.121 63.100 0.090 0.000 0.765 144 P CB 0.751 32.499 31.700 0.081 0.000 0.828 145 L N 2.828 124.134 121.223 0.139 0.000 2.319 145 L HA 0.798 5.138 4.340 -0.000 0.000 0.267 145 L C 0.209 177.221 176.870 0.238 0.000 1.011 145 L CA -0.770 54.161 54.840 0.153 0.000 0.818 145 L CB 1.443 43.617 42.059 0.192 0.000 1.316 145 L HN 0.339 nan 8.230 nan 0.000 0.432 146 A N 2.193 125.126 122.820 0.190 0.000 2.413 146 A HA 0.873 5.192 4.320 -0.000 0.000 0.307 146 A C -0.900 176.814 177.584 0.217 0.000 1.087 146 A CA -0.486 51.703 52.037 0.252 0.000 0.750 146 A CB 0.981 20.125 19.000 0.240 0.000 1.296 146 A HN 0.565 nan 8.150 nan 0.000 0.423 147 I N 1.702 122.357 120.570 0.142 0.000 2.359 147 I HA 0.467 4.637 4.170 -0.000 0.000 0.294 147 I C -0.018 176.134 176.117 0.058 0.000 0.987 147 I CA -0.317 61.008 61.300 0.042 0.000 1.225 147 I CB 1.345 39.240 38.000 -0.176 0.000 1.366 147 I HN 0.782 nan 8.210 nan 0.000 0.466 148 H N 2.664 121.707 119.070 -0.045 0.000 3.436 148 H HA 0.860 5.416 4.556 -0.000 0.000 0.312 148 H C 0.405 175.704 175.328 -0.048 0.000 1.675 148 H CA 0.062 56.091 56.048 -0.032 0.000 1.361 148 H CB 1.015 30.762 29.762 -0.025 0.000 1.731 148 H HN 0.791 nan 8.280 nan 0.000 0.732 149 G N -0.946 107.922 108.800 0.113 0.000 2.548 149 G HA2 0.110 4.070 3.960 -0.000 0.000 0.208 149 G HA3 0.110 4.070 3.960 -0.000 0.000 0.208 149 G C -1.296 173.591 174.900 -0.021 0.000 1.308 149 G CA -0.257 44.855 45.100 0.021 0.000 0.924 149 G HN 0.979 nan 8.290 nan 0.000 0.540 150 V N -0.295 119.592 119.914 -0.045 0.000 3.120 150 V HA 0.776 4.896 4.120 -0.000 0.000 0.303 150 V C -0.743 175.298 176.094 -0.088 0.000 1.238 150 V CA -0.773 61.488 62.300 -0.065 0.000 1.008 150 V CB 1.853 33.651 31.823 -0.042 0.000 1.064 150 V HN 1.076 nan 8.190 nan 0.000 0.434 151 I N 5.132 125.627 120.570 -0.124 0.000 2.509 151 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 151 I C -0.828 175.223 176.117 -0.111 0.000 1.020 151 I CA -1.073 60.139 61.300 -0.147 0.000 1.088 151 I CB 2.115 39.959 38.000 -0.260 0.000 1.267 151 I HN 0.325 nan 8.210 nan 0.000 0.430 152 V N 6.110 125.968 119.914 -0.092 0.000 2.357 152 V HA 0.308 4.427 4.120 -0.000 0.000 0.284 152 V C 0.325 176.377 176.094 -0.070 0.000 1.018 152 V CA -0.998 61.262 62.300 -0.066 0.000 0.841 152 V CB 1.230 33.025 31.823 -0.046 0.000 0.991 152 V HN 0.603 nan 8.190 nan 0.000 0.437 153 K N 3.055 123.419 120.400 -0.060 0.000 2.286 153 K HA 0.107 4.427 4.320 -0.000 0.000 0.256 153 K C 1.260 177.836 176.600 -0.040 0.000 0.999 153 K CA -0.202 56.053 56.287 -0.054 0.000 0.908 153 K CB 0.962 33.438 32.500 -0.039 0.000 0.981 153 K HN 0.538 nan 8.250 nan 0.000 0.500 154 K N 1.397 121.776 120.400 -0.035 0.000 2.147 154 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 154 K C 0.952 177.541 176.600 -0.018 0.000 1.049 154 K CA 2.030 58.303 56.287 -0.024 0.000 0.936 154 K CB 0.022 32.510 32.500 -0.020 0.000 0.722 154 K HN 0.591 nan 8.250 nan 0.000 0.446 155 D N -1.466 118.924 120.400 -0.018 0.000 2.348 155 D HA -0.035 4.605 4.640 -0.000 0.000 0.216 155 D C 1.134 177.427 176.300 -0.012 0.000 0.970 155 D CA 1.104 55.097 54.000 -0.013 0.000 0.889 155 D CB 0.071 40.864 40.800 -0.011 0.000 0.912 155 D HN 0.391 nan 8.370 nan 0.000 0.524 156 G N -0.970 107.821 108.800 -0.016 0.000 2.184 156 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 156 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 156 G C 0.273 175.165 174.900 -0.014 0.000 0.995 156 G CA 0.082 45.173 45.100 -0.015 0.000 0.651 156 G HN 0.418 nan 8.290 nan 0.000 0.511 157 T N 1.619 116.164 114.554 -0.015 0.000 2.853 157 T HA 0.448 4.798 4.350 -0.000 0.000 0.298 157 T C 0.766 175.455 174.700 -0.017 0.000 0.978 157 T CA 0.359 62.452 62.100 -0.012 0.000 1.152 157 T CB 1.082 69.945 68.868 -0.009 0.000 0.914 157 T HN 0.293 nan 8.240 nan 0.000 0.539 158 I N 4.635 125.198 120.570 -0.012 0.000 2.312 158 I HA 0.252 4.421 4.170 -0.000 0.000 0.291 158 I C 0.394 176.507 176.117 -0.008 0.000 1.031 158 I CA -0.715 60.575 61.300 -0.016 0.000 1.293 158 I CB 0.857 38.850 38.000 -0.012 0.000 1.403 158 I HN 0.389 nan 8.210 nan 0.000 0.484 159 V N 4.503 124.406 119.914 -0.019 0.000 2.427 159 V HA 0.526 4.645 4.120 -0.000 0.000 0.286 159 V C -0.212 175.876 176.094 -0.010 0.000 1.034 159 V CA -0.723 61.583 62.300 0.011 0.000 0.893 159 V CB 1.459 33.296 31.823 0.024 0.000 0.982 159 V HN 0.574 nan 8.190 nan 0.000 0.452 160 N N 3.414 122.136 118.700 0.037 0.000 2.438 160 N HA 0.578 5.318 4.740 -0.000 0.000 0.282 160 N C -0.776 174.764 175.510 0.049 0.000 1.037 160 N CA -0.280 52.782 53.050 0.020 0.000 0.942 160 N CB 2.051 40.554 38.487 0.026 0.000 1.136 160 N HN 0.663 nan 8.380 nan 0.000 0.481 161 V N 1.110 121.006 119.914 -0.030 0.000 2.495 161 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 161 V C -0.190 175.858 176.094 -0.076 0.000 1.031 161 V CA -0.695 61.583 62.300 -0.037 0.000 0.871 161 V CB 1.736 33.447 31.823 -0.188 0.000 0.988 161 V HN 0.836 nan 8.190 nan 0.000 0.432 162 C N 6.013 125.272 119.300 -0.070 0.000 3.309 162 C HA 0.602 5.062 4.460 -0.000 0.000 0.335 162 C C -0.805 174.111 174.990 -0.124 0.000 1.018 162 C CA -0.214 58.647 59.018 -0.261 0.000 1.326 162 C CB -0.367 27.217 27.740 -0.261 0.000 1.752 162 C HN 0.683 nan 8.230 nan 0.000 0.567 163 V N 4.371 124.252 119.914 -0.055 0.000 2.459 163 V HA 0.868 4.988 4.120 -0.000 0.000 0.295 163 V C 1.113 177.301 176.094 0.157 0.000 1.029 163 V CA 0.831 63.194 62.300 0.104 0.000 0.874 163 V CB 1.458 33.434 31.823 0.254 0.000 0.985 163 V HN 1.229 nan 8.190 nan 0.000 0.438 164 G N 3.066 111.947 108.800 0.135 0.000 2.179 164 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 164 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 164 G C 0.547 175.503 174.900 0.093 0.000 0.990 164 G CA 0.229 45.410 45.100 0.134 0.000 0.646 164 G HN 0.586 nan 8.290 nan 0.000 0.517 165 E N 0.700 120.936 120.200 0.060 0.000 2.099 165 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 165 E C 0.690 177.316 176.600 0.042 0.000 0.962 165 E CA 0.238 56.673 56.400 0.059 0.000 0.826 165 E CB -0.051 29.675 29.700 0.043 0.000 0.788 165 E HN 0.543 nan 8.360 nan 0.000 0.461 166 D N 2.033 122.448 120.400 0.026 0.000 2.399 166 D HA -0.032 4.608 4.640 -0.000 0.000 0.241 166 D C 0.482 176.796 176.300 0.022 0.000 1.133 166 D CA 0.134 54.146 54.000 0.021 0.000 0.890 166 D CB 0.780 41.588 40.800 0.012 0.000 1.201 166 D HN -0.029 nan 8.370 nan 0.000 0.432 167 D N 0.945 121.358 120.400 0.021 0.000 2.403 167 D HA -0.108 4.531 4.640 -0.000 0.000 0.227 167 D C 0.703 177.008 176.300 0.009 0.000 0.995 167 D CA 0.761 54.772 54.000 0.018 0.000 0.928 167 D CB 0.269 41.080 40.800 0.019 0.000 0.887 167 D HN 0.311 nan 8.370 nan 0.000 0.529 168 N N 0.506 119.210 118.700 0.006 0.000 2.184 168 N HA -0.004 4.736 4.740 -0.000 0.000 0.206 168 N C -0.163 175.344 175.510 -0.004 0.000 1.151 168 N CA -0.057 52.992 53.050 -0.001 0.000 0.878 168 N CB 1.085 39.572 38.487 -0.001 0.000 1.014 168 N HN 0.112 nan 8.380 nan 0.000 0.512 169 D N 2.161 122.563 120.400 0.003 0.000 2.264 169 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 169 D C -1.785 174.502 176.300 -0.021 0.000 1.070 169 D CA -0.967 53.037 54.000 0.007 0.000 0.912 169 D CB 1.464 42.284 40.800 0.033 0.000 1.193 169 D HN 0.097 nan 8.370 nan 0.000 0.427 170 P HA 0.126 nan 4.420 nan 0.000 0.274 170 P C -0.367 176.787 177.300 -0.243 0.000 1.256 170 P CA -0.402 62.597 63.100 -0.169 0.000 0.795 170 P CB 0.879 32.446 31.700 -0.222 0.000 1.038 171 V N -3.108 116.574 119.914 -0.386 0.000 3.181 171 V HA 0.755 4.874 4.120 -0.000 0.000 0.314 171 V C -0.630 175.035 176.094 -0.714 0.000 1.173 171 V CA -0.793 61.315 62.300 -0.320 0.000 1.052 171 V CB 1.351 33.125 31.823 -0.082 0.000 1.123 171 V HN 0.391 nan 8.190 nan 0.000 0.454 172 F N -0.923 119.051 119.950 0.040 0.000 2.675 172 F HA 1.022 5.549 4.527 -0.000 0.000 0.324 172 F C 0.597 176.427 175.800 0.051 0.000 1.106 172 F CA -0.004 58.021 58.000 0.041 0.000 0.970 172 F CB 2.133 41.159 39.000 0.043 0.000 1.385 172 F HN 1.095 nan 8.300 nan 0.000 0.489 173 G N -0.377 108.578 108.800 0.258 0.000 2.368 173 G HA2 0.492 4.452 3.960 -0.000 0.000 0.293 173 G HA3 0.492 4.452 3.960 -0.000 0.000 0.293 173 G C -2.559 172.432 174.900 0.151 0.000 1.467 173 G CA -0.733 44.473 45.100 0.178 0.000 0.804 173 G HN 0.497 nan 8.290 nan 0.000 0.535 174 V N 1.244 121.243 119.914 0.143 0.000 2.427 174 V HA 0.638 4.757 4.120 -0.000 0.000 0.286 174 V C 0.906 177.057 176.094 0.096 0.000 1.034 174 V CA -0.156 62.218 62.300 0.123 0.000 0.893 174 V CB 1.230 33.139 31.823 0.144 0.000 0.982 174 V HN 1.161 nan 8.190 nan 0.000 0.452 175 S N 2.826 118.571 115.700 0.076 0.000 2.669 175 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 175 S C -0.716 173.916 174.600 0.053 0.000 1.225 175 S CA -0.567 57.668 58.200 0.059 0.000 0.991 175 S CB 1.697 64.926 63.200 0.049 0.000 0.987 175 S HN 0.815 nan 8.310 nan 0.000 0.552 176 D N -0.518 119.908 120.400 0.043 0.000 2.937 176 D HA 0.321 4.961 4.640 -0.000 0.000 0.215 176 D C -0.351 175.966 176.300 0.027 0.000 1.274 176 D CA -0.617 53.403 54.000 0.034 0.000 0.869 176 D CB 0.873 41.696 40.800 0.038 0.000 1.675 176 D HN 0.661 nan 8.370 nan 0.000 0.538 177 I N 2.467 123.051 120.570 0.023 0.000 3.017 177 I HA -0.027 4.143 4.170 -0.000 0.000 0.310 177 I C 1.041 177.169 176.117 0.017 0.000 1.220 177 I CA -0.126 61.188 61.300 0.023 0.000 1.450 177 I CB -0.189 37.822 38.000 0.018 0.000 1.317 177 I HN 0.336 nan 8.210 nan 0.000 0.570 178 L N 5.058 126.299 121.223 0.030 0.000 2.467 178 L HA 0.188 4.528 4.340 -0.000 0.000 0.270 178 L C 1.491 178.340 176.870 -0.036 0.000 1.205 178 L CA -0.886 53.962 54.840 0.015 0.000 0.828 178 L CB 0.714 42.832 42.059 0.099 0.000 1.101 178 L HN 0.666 nan 8.230 nan 0.000 0.479 179 V N -0.967 118.861 119.914 -0.144 0.000 2.568 179 V HA -0.258 3.861 4.120 -0.000 0.000 0.253 179 V C 2.242 178.245 176.094 -0.151 0.000 1.072 179 V CA 1.720 63.919 62.300 -0.169 0.000 1.084 179 V CB -1.482 30.199 31.823 -0.236 0.000 0.676 179 V HN 0.974 nan 8.190 nan 0.000 0.469 180 H N 0.333 119.408 119.070 0.009 0.000 2.422 180 H HA 0.013 4.569 4.556 -0.000 0.000 0.298 180 H C 1.559 176.892 175.328 0.007 0.000 1.098 180 H CA 2.030 58.082 56.048 0.007 0.000 1.315 180 H CB 0.088 29.854 29.762 0.007 0.000 1.382 180 H HN 0.463 nan 8.280 nan 0.000 0.523 181 L N -0.512 120.776 121.223 0.108 0.000 3.069 181 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 181 L C 1.777 178.666 176.870 0.033 0.000 1.201 181 L CA 0.169 55.048 54.840 0.065 0.000 1.015 181 L CB 0.414 42.510 42.059 0.062 0.000 1.371 181 L HN 0.041 nan 8.230 nan 0.000 0.574 182 A N -1.270 121.560 122.820 0.017 0.000 2.259 182 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 182 A C 2.277 179.864 177.584 0.004 0.000 1.201 182 A CA 0.972 53.012 52.037 0.005 0.000 0.824 182 A CB -0.262 18.733 19.000 -0.008 0.000 0.838 182 A HN 0.294 nan 8.150 nan 0.000 0.485 183 S N 0.391 116.097 115.700 0.010 0.000 2.368 183 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 183 S C 1.815 176.419 174.600 0.007 0.000 1.044 183 S CA 2.093 60.298 58.200 0.009 0.000 1.062 183 S CB -0.294 62.915 63.200 0.015 0.000 0.931 183 S HN 0.703 nan 8.310 nan 0.000 0.440 184 E N 0.330 120.534 120.200 0.007 0.000 2.333 184 E HA -0.084 4.265 4.350 -0.000 0.000 0.198 184 E C 1.101 177.702 176.600 0.001 0.000 1.007 184 E CA 0.398 56.801 56.400 0.004 0.000 0.845 184 E CB 0.017 29.720 29.700 0.005 0.000 0.766 184 E HN 0.611 nan 8.360 nan 0.000 0.507 185 Q N 1.110 120.910 119.800 0.001 0.000 2.681 185 Q HA 0.122 4.461 4.340 -0.000 0.000 0.222 185 Q C 0.538 176.538 176.000 -0.001 0.000 1.258 185 Q CA -0.213 55.588 55.803 -0.002 0.000 1.014 185 Q CB 0.175 28.912 28.738 -0.003 0.000 1.384 185 Q HN 0.395 nan 8.270 nan 0.000 0.570 186 L N -0.038 121.184 121.223 -0.000 0.000 2.953 186 L HA 0.533 4.872 4.340 -0.000 0.000 0.258 186 L C 0.266 177.137 176.870 0.002 0.000 1.100 186 L CA -0.425 54.416 54.840 0.002 0.000 0.971 186 L CB 0.202 42.263 42.059 0.003 0.000 1.474 186 L HN 0.199 nan 8.230 nan 0.000 0.540 187 E N 3.114 123.314 120.200 -0.000 0.000 2.465 187 E HA 0.067 4.417 4.350 -0.000 0.000 0.260 187 E C -0.511 176.089 176.600 -0.001 0.000 0.980 187 E CA 0.303 56.702 56.400 -0.001 0.000 0.927 187 E CB 0.261 29.958 29.700 -0.004 0.000 0.934 187 E HN 0.109 nan 8.360 nan 0.000 0.459 188 K N 3.510 123.911 120.400 0.002 0.000 5.135 188 K HA -0.277 4.043 4.320 -0.000 0.000 0.556 188 K C 0.538 177.142 176.600 0.008 0.000 1.469 188 K CA 1.074 57.364 56.287 0.005 0.000 1.255 188 K CB -0.306 32.195 32.500 0.002 0.000 1.862 188 K HN 0.761 nan 8.250 nan 0.000 0.289 189 K N 2.324 122.732 120.400 0.012 0.000 2.209 189 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 189 K C 1.956 178.571 176.600 0.025 0.000 1.048 189 K CA 1.416 57.714 56.287 0.018 0.000 0.940 189 K CB -0.049 32.462 32.500 0.019 0.000 0.729 189 K HN 0.609 nan 8.250 nan 0.000 0.451 190 A N 0.262 123.094 122.820 0.020 0.000 1.985 190 A HA -0.159 4.161 4.320 -0.000 0.000 0.223 190 A C 0.681 178.296 177.584 0.050 0.000 1.189 190 A CA 1.993 54.046 52.037 0.028 0.000 0.658 190 A CB -0.237 18.774 19.000 0.018 0.000 0.820 190 A HN 0.286 nan 8.150 nan 0.000 0.464 191 S N -3.067 112.650 115.700 0.028 0.000 2.354 191 S HA 0.368 4.838 4.470 -0.000 0.000 0.306 191 S C -0.343 174.233 174.600 -0.040 0.000 0.900 191 S CA -0.334 57.869 58.200 0.005 0.000 0.921 191 S CB 0.939 64.133 63.200 -0.011 0.000 1.209 191 S HN 0.368 nan 8.310 nan 0.000 0.433 192 K N 2.102 122.476 120.400 -0.044 0.000 2.533 192 K HA 0.502 4.822 4.320 -0.000 0.000 0.202 192 K C -1.068 175.490 176.600 -0.071 0.000 1.096 192 K CA 0.286 56.544 56.287 -0.049 0.000 1.056 192 K CB 1.040 33.528 32.500 -0.020 0.000 0.890 192 K HN 0.361 nan 8.250 nan 0.000 0.552 193 V N 1.832 121.674 119.914 -0.121 0.000 2.555 193 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 193 V C -0.356 175.481 176.094 -0.428 0.000 1.020 193 V CA -0.479 61.728 62.300 -0.155 0.000 0.883 193 V CB 1.468 33.267 31.823 -0.039 0.000 1.030 193 V HN 0.241 nan 8.190 nan 0.000 0.448 194 I N 1.666 121.943 120.570 -0.487 0.000 4.845 194 I HA 0.163 4.333 4.170 -0.000 0.000 0.376 194 I C 1.379 177.199 176.117 -0.495 0.000 1.188 194 I CA 0.086 60.869 61.300 -0.863 0.000 1.390 194 I CB 0.465 38.016 38.000 -0.749 0.000 1.939 194 I HN 0.766 nan 8.210 nan 0.000 0.641 195 E N 1.685 121.724 120.200 -0.269 0.000 2.589 195 E HA -0.060 4.290 4.350 -0.000 0.000 0.266 195 E C 0.446 176.977 176.600 -0.115 0.000 1.387 195 E CA 0.969 57.278 56.400 -0.152 0.000 1.155 195 E CB 0.246 29.892 29.700 -0.089 0.000 0.967 195 E HN 0.208 nan 8.360 nan 0.000 0.529 196 G N 0.241 109.005 108.800 -0.061 0.000 4.658 196 G HA2 0.112 4.071 3.960 -0.000 0.000 0.279 196 G HA3 0.112 4.071 3.960 -0.000 0.000 0.279 196 G C -0.597 174.310 174.900 0.012 0.000 0.997 196 G CA -0.365 44.723 45.100 -0.019 0.000 0.765 196 G HN 0.385 nan 8.290 nan 0.000 0.442 197 E N 1.396 121.608 120.200 0.020 0.000 4.170 197 E HA 0.199 4.548 4.350 -0.000 0.000 0.215 197 E C -1.179 175.514 176.600 0.154 0.000 1.119 197 E CA -0.477 55.967 56.400 0.075 0.000 1.396 197 E CB 0.226 29.897 29.700 -0.047 0.000 1.182 197 E HN 0.465 nan 8.360 nan 0.000 0.438 198 D N -0.191 120.280 120.400 0.118 0.000 2.592 198 D HA 0.563 5.203 4.640 -0.000 0.000 0.259 198 D C 0.241 176.600 176.300 0.098 0.000 1.144 198 D CA -1.303 52.759 54.000 0.104 0.000 1.080 198 D CB 0.837 41.681 40.800 0.074 0.000 1.225 198 D HN -0.047 nan 8.370 nan 0.000 0.619 199 L N 0.828 122.104 121.223 0.088 0.000 2.706 199 L HA -0.108 4.232 4.340 -0.000 0.000 0.666 199 L C -1.413 175.492 176.870 0.059 0.000 1.021 199 L CA -0.268 54.626 54.840 0.090 0.000 1.360 199 L CB -1.733 40.377 42.059 0.085 0.000 1.957 199 L HN 0.804 nan 8.230 nan 0.000 0.920 200 N N 5.434 124.175 118.700 0.068 0.000 2.472 200 N HA 0.454 5.194 4.740 -0.000 0.000 0.277 200 N C 1.126 176.716 175.510 0.134 0.000 1.081 200 N CA -0.234 52.836 53.050 0.034 0.000 0.973 200 N CB 1.088 39.581 38.487 0.010 0.000 1.105 200 N HN 0.790 nan 8.380 nan 0.000 0.470 201 I N -1.143 119.501 120.570 0.123 0.000 3.956 201 I HA 0.325 4.495 4.170 -0.000 0.000 0.333 201 I C -0.114 176.107 176.117 0.173 0.000 1.302 201 I CA -0.380 61.090 61.300 0.284 0.000 1.122 201 I CB -0.204 37.937 38.000 0.235 0.000 1.013 201 I HN 0.485 nan 8.210 nan 0.000 0.405 202 L N -0.801 120.463 121.223 0.068 0.000 2.830 202 L HA 0.602 4.942 4.340 -0.000 0.000 0.259 202 L C -1.667 175.208 176.870 0.009 0.000 0.926 202 L CA -0.725 54.136 54.840 0.036 0.000 0.993 202 L CB 1.364 43.450 42.059 0.046 0.000 1.589 202 L HN -0.034 nan 8.230 nan 0.000 0.460 203 I N 1.737 122.309 120.570 0.004 0.000 3.501 203 I HA 0.911 5.081 4.170 -0.000 0.000 0.297 203 I C 1.661 177.780 176.117 0.004 0.000 1.199 203 I CA 1.084 62.385 61.300 0.001 0.000 0.987 203 I CB 1.720 39.719 38.000 -0.002 0.000 1.365 203 I HN 0.987 nan 8.210 nan 0.000 0.574 204 G N 1.039 109.842 108.800 0.005 0.000 3.318 204 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.519 204 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.519 204 G C 0.595 175.502 174.900 0.012 0.000 0.920 204 G CA 1.059 46.164 45.100 0.008 0.000 0.758 204 G HN 1.155 nan 8.290 nan 0.000 1.160 205 S N -0.597 115.109 115.700 0.010 0.000 3.348 205 S HA -0.224 4.245 4.470 -0.000 0.000 0.366 205 S C 0.289 174.900 174.600 0.019 0.000 0.953 205 S CA 1.034 59.241 58.200 0.012 0.000 1.255 205 S CB -1.225 61.980 63.200 0.009 0.000 0.906 205 S HN 1.270 nan 8.310 nan 0.000 0.495 206 I N 1.181 121.765 120.570 0.022 0.000 2.355 206 I HA 0.616 4.786 4.170 -0.000 0.000 0.288 206 I C -2.269 173.869 176.117 0.036 0.000 0.999 206 I CA -1.790 59.529 61.300 0.032 0.000 1.163 206 I CB 2.039 40.056 38.000 0.029 0.000 1.316 206 I HN 0.081 nan 8.210 nan 0.000 0.454 207 P HA 0.267 nan 4.420 nan 0.000 0.297 207 P C -1.561 175.777 177.300 0.063 0.000 1.136 207 P CA -0.363 62.779 63.100 0.070 0.000 0.704 207 P CB 1.286 33.055 31.700 0.115 0.000 1.779 208 L N 1.318 122.603 121.223 0.104 0.000 2.257 208 L HA 0.438 4.778 4.340 -0.000 0.000 0.290 208 L C 0.328 177.255 176.870 0.097 0.000 1.044 208 L CA -0.077 54.802 54.840 0.065 0.000 0.810 208 L CB -0.256 41.788 42.059 -0.025 0.000 1.193 208 L HN 0.262 nan 8.230 nan 0.000 0.425 209 K N 2.567 123.000 120.400 0.055 0.000 3.185 209 K HA -0.264 4.056 4.320 -0.000 0.000 0.298 209 K C 0.008 176.638 176.600 0.049 0.000 1.178 209 K CA 1.151 57.466 56.287 0.048 0.000 0.882 209 K CB -1.898 30.633 32.500 0.050 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.714 118.721 120.400 0.059 0.000 2.701 210 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 210 D C 0.664 176.987 176.300 0.038 0.000 1.155 210 D CA 1.532 55.560 54.000 0.047 0.000 0.649 210 D CB -1.785 39.034 40.800 0.031 0.000 1.050 210 D HN 0.605 nan 8.370 nan 0.000 0.425 211 G N 0.194 109.023 108.800 0.049 0.000 3.574 211 G HA2 0.203 4.163 3.960 -0.000 0.000 0.262 211 G HA3 0.203 4.163 3.960 -0.000 0.000 0.262 211 G C 0.716 175.609 174.900 -0.012 0.000 1.231 211 G CA -0.058 45.055 45.100 0.022 0.000 1.608 211 G HN 0.170 nan 8.290 nan 0.000 0.628 212 E N 0.460 120.657 120.200 -0.006 0.000 3.454 212 E HA -0.280 4.069 4.350 -0.000 0.000 0.262 212 E C 0.343 176.912 176.600 -0.051 0.000 1.466 212 E CA 1.406 57.794 56.400 -0.021 0.000 2.118 212 E CB -0.815 28.871 29.700 -0.023 0.000 2.041 212 E HN 0.740 nan 8.360 nan 0.000 0.490 213 E N 0.522 120.686 120.200 -0.061 0.000 6.890 213 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 213 E C 0.425 176.998 176.600 -0.045 0.000 1.108 213 E CA 0.914 57.263 56.400 -0.086 0.000 1.547 213 E CB -0.358 29.220 29.700 -0.203 0.000 0.935 213 E HN 0.452 nan 8.360 nan 0.000 0.290 214 K N 1.948 122.335 120.400 -0.021 0.000 2.054 214 K HA -0.294 4.026 4.320 -0.000 0.000 0.227 214 K C 0.780 177.388 176.600 0.013 0.000 1.019 214 K CA 2.554 58.841 56.287 -0.000 0.000 0.978 214 K CB -0.370 32.133 32.500 0.005 0.000 0.782 214 K HN 0.634 nan 8.250 nan 0.000 0.454 215 Q N 1.303 121.115 119.800 0.020 0.000 3.107 215 Q HA 0.028 4.368 4.340 -0.000 0.000 0.268 215 Q C 0.606 176.647 176.000 0.068 0.000 1.382 215 Q CA 0.104 55.933 55.803 0.044 0.000 0.927 215 Q CB 0.062 28.834 28.738 0.058 0.000 1.755 215 Q HN 0.262 nan 8.270 nan 0.000 0.545 216 K N 0.041 120.477 120.400 0.059 0.000 2.001 216 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 216 K C 1.838 178.498 176.600 0.101 0.000 1.048 216 K CA 1.089 57.430 56.287 0.089 0.000 0.932 216 K CB 0.076 32.611 32.500 0.059 0.000 0.715 216 K HN 0.203 nan 8.250 nan 0.000 0.437 217 V N 2.283 122.233 119.914 0.060 0.000 2.324 217 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 217 V C 2.408 178.530 176.094 0.047 0.000 1.060 217 V CA 1.868 64.193 62.300 0.042 0.000 1.042 217 V CB -0.476 31.358 31.823 0.019 0.000 0.650 217 V HN 0.373 nan 8.190 nan 0.000 0.450 218 K N -0.339 120.095 120.400 0.056 0.000 1.985 218 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 218 K C 2.318 178.977 176.600 0.098 0.000 1.047 218 K CA 2.105 58.428 56.287 0.059 0.000 0.932 218 K CB -0.400 32.140 32.500 0.066 0.000 0.716 218 K HN 0.562 nan 8.250 nan 0.000 0.439 219 H N 0.833 119.921 119.070 0.031 0.000 2.325 219 H HA -0.207 4.348 4.556 -0.000 0.000 0.293 219 H C 1.904 177.254 175.328 0.037 0.000 1.106 219 H CA 2.507 58.577 56.048 0.035 0.000 1.247 219 H CB -0.496 29.283 29.762 0.029 0.000 1.359 219 H HN 0.426 nan 8.280 nan 0.000 0.488 220 N N -0.446 118.255 118.700 0.001 0.000 2.084 220 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 220 N C 1.937 177.420 175.510 -0.044 0.000 1.030 220 N CA 1.471 54.491 53.050 -0.051 0.000 0.849 220 N CB -0.449 38.046 38.487 0.013 0.000 1.012 220 N HN 0.392 nan 8.380 nan 0.000 0.423 221 I N -0.032 120.539 120.570 0.003 0.000 2.286 221 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 221 I C 2.144 178.284 176.117 0.039 0.000 1.115 221 I CA 1.012 62.331 61.300 0.032 0.000 1.392 221 I CB -0.434 37.596 38.000 0.051 0.000 1.065 221 I HN 0.297 nan 8.210 nan 0.000 0.418 222 M N 0.503 120.118 119.600 0.024 0.000 2.117 222 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 222 M C 2.192 178.484 176.300 -0.013 0.000 1.065 222 M CA 1.772 57.097 55.300 0.041 0.000 1.114 222 M CB -0.710 31.918 32.600 0.048 0.000 1.361 222 M HN 0.144 nan 8.290 nan 0.000 0.408 223 K N 0.330 120.670 120.400 -0.100 0.000 2.057 223 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 223 K C 1.884 178.462 176.600 -0.037 0.000 1.049 223 K CA 1.806 58.029 56.287 -0.106 0.000 0.931 223 K CB -0.636 31.749 32.500 -0.192 0.000 0.714 223 K HN 0.502 nan 8.250 nan 0.000 0.440 224 I N 1.054 121.615 120.570 -0.016 0.000 2.226 224 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 224 I C 2.282 178.429 176.117 0.050 0.000 1.100 224 I CA 0.655 61.963 61.300 0.014 0.000 1.374 224 I CB -0.153 37.865 38.000 0.031 0.000 1.057 224 I HN 0.087 nan 8.210 nan 0.000 0.413 225 L N 0.834 122.109 121.223 0.087 0.000 2.376 225 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 225 L C 1.979 178.936 176.870 0.146 0.000 1.133 225 L CA 1.419 56.358 54.840 0.165 0.000 0.816 225 L CB -0.771 41.388 42.059 0.165 0.000 0.933 225 L HN 0.259 nan 8.230 nan 0.000 0.449 226 N N -0.641 118.095 118.700 0.060 0.000 2.290 226 N HA -0.140 4.600 4.740 -0.000 0.000 0.179 226 N C 1.701 177.220 175.510 0.016 0.000 1.016 226 N CA 1.081 54.150 53.050 0.033 0.000 0.871 226 N CB 0.127 38.613 38.487 -0.001 0.000 0.987 226 N HN 0.326 nan 8.380 nan 0.000 0.431 227 E N 0.103 120.299 120.200 -0.007 0.000 2.038 227 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 227 E C 0.164 176.718 176.600 -0.078 0.000 1.000 227 E CA 1.036 57.414 56.400 -0.036 0.000 0.803 227 E CB -0.004 29.673 29.700 -0.038 0.000 0.750 227 E HN 0.384 nan 8.360 nan 0.000 0.448 228 K N 0.002 120.324 120.400 -0.129 0.000 2.168 228 K HA 0.194 4.514 4.320 -0.000 0.000 0.258 228 K C -0.364 176.057 176.600 -0.298 0.000 1.010 228 K CA -0.229 55.833 56.287 -0.375 0.000 0.929 228 K CB 0.548 32.664 32.500 -0.640 0.000 0.998 228 K HN 0.038 nan 8.250 nan 0.000 0.479 229 Y N -0.279 120.002 120.300 -0.033 0.000 2.904 229 Y HA -0.436 4.114 4.550 -0.000 0.000 0.466 229 Y C 0.689 176.559 175.900 -0.049 0.000 1.202 229 Y CA 1.080 59.152 58.100 -0.047 0.000 2.492 229 Y CB -0.772 37.650 38.460 -0.064 0.000 1.237 229 Y HN 0.773 nan 8.280 nan 0.000 0.633 230 D N -0.265 120.220 120.400 0.142 0.000 3.941 230 D HA 0.185 4.825 4.640 -0.000 0.000 0.254 230 D C -0.846 175.452 176.300 -0.004 0.000 1.536 230 D CA 0.506 54.531 54.000 0.041 0.000 0.788 230 D CB -0.826 39.986 40.800 0.020 0.000 1.432 230 D HN 0.609 nan 8.370 nan 0.000 0.733 231 I N -1.350 119.202 120.570 -0.030 0.000 3.078 231 I HA 0.757 4.927 4.170 -0.000 0.000 0.318 231 I C 0.521 176.574 176.117 -0.108 0.000 1.016 231 I CA -0.579 60.643 61.300 -0.130 0.000 1.130 231 I CB 1.543 39.364 38.000 -0.298 0.000 1.397 231 I HN 0.034 nan 8.210 nan 0.000 0.570 232 S N -0.168 115.448 115.700 -0.139 0.000 2.745 232 S HA 0.338 4.807 4.470 -0.000 0.000 0.306 232 S C 0.558 175.120 174.600 -0.063 0.000 1.137 232 S CA -0.693 57.469 58.200 -0.063 0.000 0.900 232 S CB 1.645 64.828 63.200 -0.028 0.000 1.176 232 S HN 0.777 nan 8.310 nan 0.000 0.520 233 E N 0.473 120.709 120.200 0.059 0.000 2.160 233 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 233 E C 1.000 177.725 176.600 0.209 0.000 0.991 233 E CA 1.005 57.523 56.400 0.197 0.000 0.810 233 E CB -0.023 29.783 29.700 0.175 0.000 0.742 233 E HN 0.722 nan 8.360 nan 0.000 0.466 234 E N -0.530 119.715 120.200 0.076 0.000 4.471 234 E HA -0.116 4.234 4.350 -0.000 0.000 0.438 234 E C 0.305 176.883 176.600 -0.036 0.000 1.497 234 E CA 0.412 56.845 56.400 0.055 0.000 2.657 234 E CB 0.407 30.120 29.700 0.021 0.000 1.488 234 E HN -0.057 nan 8.360 nan 0.000 0.743 235 D N -1.697 118.670 120.400 -0.056 0.000 3.031 235 D HA -0.273 4.367 4.640 -0.000 0.000 0.180 235 D C 1.137 177.363 176.300 -0.123 0.000 1.571 235 D CA 1.994 55.912 54.000 -0.136 0.000 2.057 235 D CB -1.524 39.120 40.800 -0.260 0.000 1.356 235 D HN 0.422 nan 8.370 nan 0.000 0.442 236 F N 0.992 120.918 119.950 -0.040 0.000 2.202 236 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 236 F C 2.596 178.369 175.800 -0.045 0.000 1.082 236 F CA 1.076 59.047 58.000 -0.049 0.000 1.313 236 F CB -0.054 38.923 39.000 -0.037 0.000 1.024 236 F HN 0.003 nan 8.300 nan 0.000 0.495 237 V N -0.641 119.357 119.914 0.141 0.000 2.392 237 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 237 V C 1.615 177.725 176.094 0.026 0.000 1.059 237 V CA 2.032 64.371 62.300 0.066 0.000 1.051 237 V CB -0.842 31.005 31.823 0.040 0.000 0.658 237 V HN 0.435 nan 8.190 nan 0.000 0.455 238 S N -0.841 114.863 115.700 0.007 0.000 2.481 238 S HA 0.720 5.190 4.470 -0.000 0.000 0.243 238 S C -0.030 174.553 174.600 -0.029 0.000 1.152 238 S CA 0.052 58.242 58.200 -0.017 0.000 1.168 238 S CB 0.411 63.594 63.200 -0.027 0.000 0.835 238 S HN 0.502 nan 8.310 nan 0.000 0.474 239 A N 0.826 123.644 122.820 -0.004 0.000 2.312 239 A HA 0.869 5.188 4.320 -0.000 0.000 0.310 239 A C -0.464 177.113 177.584 -0.012 0.000 1.139 239 A CA -0.726 51.304 52.037 -0.011 0.000 0.886 239 A CB 1.037 20.068 19.000 0.052 0.000 1.350 239 A HN 0.357 nan 8.150 nan 0.000 0.479 240 E N 0.600 120.787 120.200 -0.022 0.000 2.795 240 E HA 0.450 4.800 4.350 -0.000 0.000 0.226 240 E C -1.095 175.484 176.600 -0.035 0.000 1.088 240 E CA -0.618 55.759 56.400 -0.039 0.000 0.812 240 E CB -0.113 29.558 29.700 -0.049 0.000 1.328 240 E HN 0.534 nan 8.360 nan 0.000 0.410 241 L N 1.376 122.579 121.223 -0.034 0.000 2.678 241 L HA 0.248 4.587 4.340 -0.000 0.000 0.285 241 L C -0.118 176.722 176.870 -0.049 0.000 1.233 241 L CA 0.720 55.537 54.840 -0.039 0.000 0.920 241 L CB 0.021 42.048 42.059 -0.052 0.000 1.176 241 L HN 0.289 nan 8.230 nan 0.000 0.495 242 E N 3.894 124.076 120.200 -0.029 0.000 2.640 242 E HA 0.384 4.734 4.350 -0.000 0.000 0.360 242 E C -1.417 175.191 176.600 0.012 0.000 1.014 242 E CA -0.291 56.103 56.400 -0.010 0.000 0.757 242 E CB 1.287 30.999 29.700 0.021 0.000 1.565 242 E HN 0.554 nan 8.360 nan 0.000 0.381 243 I N 2.118 122.694 120.570 0.010 0.000 2.354 243 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 243 I C -0.181 175.975 176.117 0.065 0.000 0.989 243 I CA -0.826 60.501 61.300 0.044 0.000 1.188 243 I CB 1.766 39.803 38.000 0.063 0.000 1.342 243 I HN 0.109 nan 8.210 nan 0.000 0.457 244 V N 7.755 127.658 119.914 -0.019 0.000 3.049 244 V HA 0.548 4.668 4.120 -0.000 0.000 0.309 244 V C -2.343 173.562 176.094 -0.315 0.000 1.148 244 V CA -1.743 60.389 62.300 -0.280 0.000 0.990 244 V CB 2.976 34.436 31.823 -0.605 0.000 1.039 244 V HN 0.546 nan 8.190 nan 0.000 0.430 245 P HA 0.178 nan 4.420 nan 0.000 0.266 245 P C -0.760 176.390 177.300 -0.251 0.000 1.195 245 P CA 0.197 63.044 63.100 -0.422 0.000 0.768 245 P CB 0.792 32.057 31.700 -0.725 0.000 0.838 246 A N 2.368 125.180 122.820 -0.013 0.000 2.279 246 A HA 0.759 5.078 4.320 -0.000 0.000 0.303 246 A C 0.569 178.261 177.584 0.180 0.000 1.108 246 A CA 0.149 52.232 52.037 0.077 0.000 0.830 246 A CB 0.046 19.115 19.000 0.116 0.000 1.106 246 A HN 0.883 nan 8.150 nan 0.000 0.493 247 G N 0.530 109.429 108.800 0.164 0.000 2.640 247 G HA2 0.096 4.055 3.960 -0.000 0.000 0.686 247 G HA3 0.096 4.055 3.960 -0.000 0.000 0.686 247 G C -0.840 174.187 174.900 0.212 0.000 1.229 247 G CA -0.589 44.657 45.100 0.243 0.000 0.796 247 G HN 0.870 nan 8.290 nan 0.000 0.654 248 K N 0.703 121.199 120.400 0.159 0.000 2.126 248 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 248 K C 0.941 177.628 176.600 0.146 0.000 1.007 248 K CA 0.048 56.366 56.287 0.053 0.000 0.928 248 K CB 1.172 33.656 32.500 -0.027 0.000 1.013 248 K HN 1.191 nan 8.250 nan 0.000 0.473 249 A N 2.189 125.000 122.820 -0.014 0.000 2.406 249 A HA 0.201 4.521 4.320 -0.000 0.000 0.243 249 A C -0.043 177.708 177.584 0.279 0.000 1.082 249 A CA 0.023 52.147 52.037 0.144 0.000 0.786 249 A CB 0.305 19.287 19.000 -0.030 0.000 1.029 249 A HN 0.600 nan 8.150 nan 0.000 0.495 250 R N 0.131 120.948 120.500 0.529 0.000 2.905 250 R HA 0.341 4.680 4.340 -0.000 0.000 0.260 250 R C -1.496 175.079 176.300 0.457 0.000 1.086 250 R CA -0.934 55.525 56.100 0.598 0.000 0.978 250 R CB 0.862 31.332 30.300 0.282 0.000 1.215 250 R HN 0.755 nan 8.270 nan 0.000 0.480 251 D N 1.307 121.825 120.400 0.197 0.000 2.348 251 D HA 0.105 4.745 4.640 -0.000 0.000 0.253 251 D C -0.818 175.551 176.300 0.115 0.000 1.161 251 D CA 0.428 54.468 54.000 0.067 0.000 0.876 251 D CB 0.488 41.251 40.800 -0.061 0.000 1.160 251 D HN 0.235 nan 8.370 nan 0.000 0.459 252 Y N 1.454 121.781 120.300 0.045 0.000 2.331 252 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 252 Y C 0.477 176.374 175.900 -0.005 0.000 0.992 252 Y CA 0.222 58.332 58.100 0.016 0.000 1.121 252 Y CB 1.185 39.678 38.460 0.055 0.000 1.184 252 Y HN 0.607 nan 8.280 nan 0.000 0.469 253 G N 4.123 112.539 108.800 -0.640 0.000 2.650 253 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 253 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 253 G C -0.400 174.360 174.900 -0.233 0.000 1.205 253 G CA -0.547 44.315 45.100 -0.397 0.000 0.781 253 G HN 0.567 nan 8.290 nan 0.000 0.648 254 F N 0.822 120.674 119.950 -0.162 0.000 2.333 254 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 254 F C 2.349 178.087 175.800 -0.104 0.000 1.083 254 F CA 1.983 59.910 58.000 -0.121 0.000 1.395 254 F CB 0.153 39.092 39.000 -0.102 0.000 1.056 254 F HN 0.582 nan 8.300 nan 0.000 0.529 255 D N -1.443 119.004 120.400 0.079 0.000 2.424 255 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 255 D C 0.537 176.817 176.300 -0.034 0.000 1.150 255 D CA -0.236 53.757 54.000 -0.011 0.000 0.831 255 D CB -0.569 40.182 40.800 -0.082 0.000 0.981 255 D HN 0.092 nan 8.370 nan 0.000 0.500 256 R N 0.088 120.582 120.500 -0.010 0.000 3.591 256 R HA -0.203 4.137 4.340 -0.000 0.000 0.268 256 R C 0.820 177.162 176.300 0.070 0.000 1.102 256 R CA 0.911 57.015 56.100 0.007 0.000 0.732 256 R CB -2.381 27.906 30.300 -0.023 0.000 1.117 256 R HN 0.483 nan 8.270 nan 0.000 0.472 257 S N -1.444 114.306 115.700 0.084 0.000 2.496 257 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 257 S C 0.890 175.703 174.600 0.355 0.000 0.996 257 S CA 0.209 58.530 58.200 0.201 0.000 0.927 257 S CB 0.316 63.520 63.200 0.007 0.000 0.774 257 S HN 0.270 nan 8.310 nan 0.000 0.524 258 M N 0.749 120.523 119.600 0.290 0.000 2.796 258 M HA 0.626 5.106 4.480 -0.000 0.000 0.303 258 M C -1.434 175.041 176.300 0.291 0.000 1.240 258 M CA -0.800 54.685 55.300 0.307 0.000 0.831 258 M CB 2.413 35.210 32.600 0.328 0.000 1.750 258 M HN -0.137 nan 8.290 nan 0.000 0.484 259 V N 1.193 121.263 119.914 0.259 0.000 2.577 259 V HA 0.520 4.640 4.120 -0.000 0.000 0.303 259 V C -1.007 175.227 176.094 0.234 0.000 1.042 259 V CA -0.606 61.861 62.300 0.277 0.000 0.872 259 V CB 1.806 33.796 31.823 0.279 0.000 0.998 259 V HN 0.880 nan 8.190 nan 0.000 0.423 260 M N 4.029 123.810 119.600 0.302 0.000 2.205 260 M HA 0.815 5.295 4.480 -0.000 0.000 0.344 260 M C -0.014 176.543 176.300 0.429 0.000 1.085 260 M CA 0.097 55.566 55.300 0.282 0.000 1.001 260 M CB 1.386 34.161 32.600 0.291 0.000 1.626 260 M HN 0.920 nan 8.290 nan 0.000 0.442 261 G N 2.840 111.855 108.800 0.359 0.000 2.523 261 G HA2 0.273 4.233 3.960 -0.000 0.000 0.291 261 G HA3 0.273 4.233 3.960 -0.000 0.000 0.291 261 G C -2.648 172.212 174.900 -0.067 0.000 1.450 261 G CA -0.706 44.520 45.100 0.210 0.000 0.790 261 G HN 0.700 nan 8.290 nan 0.000 0.496 262 Y N 0.480 120.514 120.300 -0.443 0.000 2.301 262 Y HA 0.458 5.007 4.550 -0.000 0.000 0.328 262 Y C 1.382 177.153 175.900 -0.215 0.000 1.242 262 Y CA 1.359 59.203 58.100 -0.427 0.000 1.323 262 Y CB 1.555 39.661 38.460 -0.590 0.000 1.266 262 Y HN 1.889 nan 8.280 nan 0.000 0.527 263 G N 3.373 111.485 108.800 -1.148 0.000 2.234 263 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 263 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 263 G C 1.102 175.796 174.900 -0.343 0.000 0.987 263 G CA 0.577 45.202 45.100 -0.792 0.000 0.625 263 G HN 0.644 nan 8.290 nan 0.000 0.532 264 Q N 0.450 120.109 119.800 -0.235 0.000 2.224 264 Q HA -0.193 4.147 4.340 -0.000 0.000 0.213 264 Q C 1.079 177.023 176.000 -0.094 0.000 0.998 264 Q CA 1.516 57.252 55.803 -0.112 0.000 0.895 264 Q CB -0.401 28.303 28.738 -0.057 0.000 0.926 264 Q HN 0.735 nan 8.270 nan 0.000 0.417 265 D N 1.004 121.351 120.400 -0.088 0.000 2.455 265 D HA -0.094 4.546 4.640 -0.000 0.000 0.265 265 D C 0.378 176.619 176.300 -0.097 0.000 1.284 265 D CA 0.801 54.790 54.000 -0.018 0.000 0.944 265 D CB 0.236 41.104 40.800 0.114 0.000 1.121 265 D HN 0.186 nan 8.370 nan 0.000 0.525 266 D N 2.356 122.675 120.400 -0.135 0.000 2.463 266 D HA -0.320 4.320 4.640 -0.000 0.000 0.165 266 D C 1.445 177.607 176.300 -0.230 0.000 1.471 266 D CA 1.932 55.768 54.000 -0.273 0.000 1.333 266 D CB -0.723 39.618 40.800 -0.765 0.000 1.227 266 D HN 0.575 nan 8.370 nan 0.000 0.427 267 R N 0.445 120.831 120.500 -0.190 0.000 2.193 267 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 267 R C 2.546 178.830 176.300 -0.027 0.000 1.110 267 R CA 1.423 57.451 56.100 -0.119 0.000 0.988 267 R CB -0.316 29.906 30.300 -0.130 0.000 0.871 267 R HN 0.591 nan 8.270 nan 0.000 0.458 268 I N -0.589 119.969 120.570 -0.020 0.000 2.406 268 I HA -0.260 3.910 4.170 -0.000 0.000 0.249 268 I C 1.584 177.766 176.117 0.107 0.000 1.122 268 I CA 0.930 62.262 61.300 0.052 0.000 1.431 268 I CB 0.054 38.069 38.000 0.026 0.000 1.087 268 I HN 0.314 nan 8.210 nan 0.000 0.424 269 C N 0.979 120.313 119.300 0.058 0.000 2.466 269 C HA 0.029 4.489 4.460 -0.000 0.000 0.278 269 C C 3.056 178.139 174.990 0.155 0.000 1.288 269 C CA 0.811 59.907 59.018 0.130 0.000 1.722 269 C CB -1.220 26.566 27.740 0.077 0.000 2.017 269 C HN 0.657 nan 8.230 nan 0.000 0.488 270 A N -0.990 121.860 122.820 0.050 0.000 2.024 270 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 270 A C 1.908 179.557 177.584 0.107 0.000 1.164 270 A CA 1.668 53.724 52.037 0.031 0.000 0.643 270 A CB -0.703 18.272 19.000 -0.042 0.000 0.806 270 A HN 0.693 nan 8.150 nan 0.000 0.451 271 Y N 1.212 121.543 120.300 0.052 0.000 2.177 271 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 271 Y C 2.992 179.022 175.900 0.217 0.000 1.117 271 Y CA 2.316 60.478 58.100 0.103 0.000 1.114 271 Y CB -0.728 37.766 38.460 0.055 0.000 1.017 271 Y HN 0.422 nan 8.280 nan 0.000 0.505 272 T N -1.618 113.064 114.554 0.213 0.000 2.699 272 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 272 T C 2.104 176.946 174.700 0.237 0.000 1.036 272 T CA 1.992 64.182 62.100 0.151 0.000 1.147 272 T CB -1.280 67.633 68.868 0.074 0.000 0.862 272 T HN 0.464 nan 8.240 nan 0.000 0.446 273 S N 1.075 116.997 115.700 0.370 0.000 2.399 273 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 273 S C 1.716 176.382 174.600 0.111 0.000 1.022 273 S CA 0.893 59.234 58.200 0.234 0.000 0.983 273 S CB -1.031 62.145 63.200 -0.040 0.000 0.803 273 S HN 0.513 nan 8.310 nan 0.000 0.480 274 F N 2.718 122.603 119.950 -0.109 0.000 2.039 274 F HA 0.038 4.565 4.527 -0.000 0.000 0.294 274 F C 2.463 178.156 175.800 -0.180 0.000 1.130 274 F CA 1.774 59.664 58.000 -0.183 0.000 1.189 274 F CB -0.649 38.179 39.000 -0.286 0.000 0.983 274 F HN 0.149 nan 8.300 nan 0.000 0.471 275 E N 0.430 120.486 120.200 -0.239 0.000 2.070 275 E HA -0.284 4.065 4.350 -0.000 0.000 0.197 275 E C 2.334 178.841 176.600 -0.155 0.000 1.004 275 E CA 1.212 57.453 56.400 -0.265 0.000 0.805 275 E CB -0.592 29.022 29.700 -0.145 0.000 0.744 275 E HN 0.517 nan 8.360 nan 0.000 0.451 276 A N 1.443 124.239 122.820 -0.040 0.000 1.873 276 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 276 A C 2.186 179.760 177.584 -0.017 0.000 1.193 276 A CA 2.147 54.200 52.037 0.026 0.000 0.629 276 A CB -0.584 18.508 19.000 0.154 0.000 0.826 276 A HN 0.257 nan 8.150 nan 0.000 0.447 277 M N -0.394 119.175 119.600 -0.051 0.000 2.149 277 M HA -0.074 4.406 4.480 -0.000 0.000 0.261 277 M C 1.934 178.172 176.300 -0.103 0.000 1.064 277 M CA 1.835 57.099 55.300 -0.059 0.000 1.102 277 M CB -0.636 31.924 32.600 -0.067 0.000 1.369 277 M HN 0.450 nan 8.290 nan 0.000 0.408 278 L N 0.390 121.443 121.223 -0.283 0.000 1.976 278 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 278 L C 1.718 178.534 176.870 -0.089 0.000 1.071 278 L CA 2.047 56.716 54.840 -0.286 0.000 0.746 278 L CB -0.642 41.041 42.059 -0.626 0.000 0.890 278 L HN 0.583 nan 8.230 nan 0.000 0.432 279 E N -0.356 119.795 120.200 -0.082 0.000 2.301 279 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 279 E C 0.193 176.795 176.600 0.003 0.000 1.171 279 E CA -0.204 56.185 56.400 -0.018 0.000 1.142 279 E CB -0.084 29.614 29.700 -0.002 0.000 1.218 279 E HN 0.239 nan 8.360 nan 0.000 0.448 280 M N 3.279 122.883 119.600 0.007 0.000 2.080 280 M HA 0.203 4.683 4.480 -0.000 0.000 0.350 280 M C -0.763 175.547 176.300 0.017 0.000 1.143 280 M CA -0.309 55.002 55.300 0.018 0.000 1.064 280 M CB 0.854 33.469 32.600 0.024 0.000 1.429 280 M HN 0.160 nan 8.290 nan 0.000 0.418 281 K N 2.904 123.311 120.400 0.011 0.000 2.221 281 K HA 0.428 4.748 4.320 -0.000 0.000 0.243 281 K C -0.044 176.555 176.600 -0.002 0.000 0.968 281 K CA -0.798 55.491 56.287 0.004 0.000 0.846 281 K CB 1.289 33.792 32.500 0.005 0.000 1.141 281 K HN 0.638 nan 8.250 nan 0.000 0.434 282 N N 0.373 119.068 118.700 -0.009 0.000 2.522 282 N HA -0.191 4.549 4.740 -0.000 0.000 0.281 282 N C -1.688 173.811 175.510 -0.017 0.000 1.267 282 N CA 0.744 53.786 53.050 -0.013 0.000 0.675 282 N CB -0.696 37.785 38.487 -0.009 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.152 125.959 122.820 -0.023 0.000 2.292 283 A HA 0.412 4.732 4.320 -0.000 0.000 0.319 283 A C 1.133 178.690 177.584 -0.044 0.000 1.206 283 A CA -0.562 51.456 52.037 -0.032 0.000 0.835 283 A CB 1.218 20.203 19.000 -0.026 0.000 1.164 283 A HN 0.527 nan 8.150 nan 0.000 0.505 284 K N 1.211 121.578 120.400 -0.055 0.000 2.044 284 K HA 0.061 4.380 4.320 -0.000 0.000 0.204 284 K C 0.338 176.887 176.600 -0.085 0.000 1.045 284 K CA 1.207 57.456 56.287 -0.063 0.000 0.951 284 K CB 0.010 32.472 32.500 -0.064 0.000 0.738 284 K HN 0.688 nan 8.250 nan 0.000 0.443 285 K N 1.343 121.680 120.400 -0.104 0.000 2.323 285 K HA 0.172 4.492 4.320 -0.000 0.000 0.259 285 K C -1.181 175.336 176.600 -0.138 0.000 0.947 285 K CA -0.234 55.967 56.287 -0.143 0.000 0.819 285 K CB 1.440 33.844 32.500 -0.160 0.000 1.109 285 K HN -0.127 nan 8.250 nan 0.000 0.429 286 T N 3.321 117.769 114.554 -0.176 0.000 2.800 286 T HA -0.035 4.315 4.350 -0.000 0.000 0.283 286 T C 0.300 174.972 174.700 -0.047 0.000 0.999 286 T CA -0.068 61.960 62.100 -0.120 0.000 1.176 286 T CB -0.955 67.800 68.868 -0.188 0.000 0.973 286 T HN 0.657 nan 8.240 nan 0.000 0.519 287 C N 4.293 123.617 119.300 0.040 0.000 2.493 287 C HA 0.921 5.381 4.460 -0.000 0.000 0.326 287 C C -0.156 174.878 174.990 0.073 0.000 1.200 287 C CA -1.436 57.626 59.018 0.074 0.000 1.739 287 C CB 0.039 27.792 27.740 0.020 0.000 2.300 287 C HN 0.969 nan 8.230 nan 0.000 0.500 288 I N -0.646 119.941 120.570 0.029 0.000 2.769 288 I HA 0.692 4.862 4.170 -0.000 0.000 0.298 288 I C -0.613 175.450 176.117 -0.090 0.000 1.128 288 I CA -0.388 60.827 61.300 -0.141 0.000 1.031 288 I CB 2.274 39.971 38.000 -0.504 0.000 1.235 288 I HN 0.623 nan 8.210 nan 0.000 0.423 289 T N 6.082 120.580 114.554 -0.093 0.000 2.779 289 T HA 0.651 5.001 4.350 -0.000 0.000 0.280 289 T C -0.220 174.460 174.700 -0.033 0.000 0.987 289 T CA -0.283 61.789 62.100 -0.048 0.000 0.966 289 T CB 1.086 69.949 68.868 -0.008 0.000 0.933 289 T HN 0.387 nan 8.240 nan 0.000 0.442 290 I N 3.875 124.424 120.570 -0.035 0.000 2.441 290 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 290 I C -0.654 175.452 176.117 -0.019 0.000 0.994 290 I CA -0.952 60.343 61.300 -0.009 0.000 1.144 290 I CB 1.698 39.673 38.000 -0.041 0.000 1.314 290 I HN 0.332 nan 8.210 nan 0.000 0.445 291 L N 7.143 128.369 121.223 0.005 0.000 2.485 291 L HA 0.475 4.815 4.340 -0.000 0.000 0.260 291 L C -0.294 176.584 176.870 0.014 0.000 0.998 291 L CA -0.613 54.224 54.840 -0.005 0.000 0.883 291 L CB 1.418 43.465 42.059 -0.019 0.000 1.196 291 L HN 0.446 nan 8.230 nan 0.000 0.443 292 V N -1.552 118.376 119.914 0.023 0.000 3.284 292 V HA 0.748 4.867 4.120 -0.000 0.000 0.309 292 V C -0.620 175.512 176.094 0.063 0.000 1.190 292 V CA -0.479 61.842 62.300 0.036 0.000 1.038 292 V CB 2.167 34.003 31.823 0.021 0.000 1.198 292 V HN 0.684 nan 8.190 nan 0.000 0.465 293 D N -1.525 118.906 120.400 0.052 0.000 2.846 293 D HA 0.335 4.975 4.640 -0.000 0.000 0.273 293 D C -0.172 176.153 176.300 0.041 0.000 1.145 293 D CA -0.438 53.604 54.000 0.069 0.000 1.091 293 D CB 1.157 41.990 40.800 0.055 0.000 1.364 293 D HN 0.488 nan 8.370 nan 0.000 0.613 294 K N -0.649 119.795 120.400 0.074 0.000 3.426 294 K HA -0.203 4.117 4.320 -0.000 0.000 0.315 294 K C 1.108 177.686 176.600 -0.037 0.000 1.293 294 K CA 1.259 57.591 56.287 0.075 0.000 0.955 294 K CB -1.448 31.077 32.500 0.043 0.000 1.238 294 K HN 0.701 nan 8.250 nan 0.000 0.441 295 E N 1.661 121.781 120.200 -0.133 0.000 2.028 295 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 295 E C 1.093 177.513 176.600 -0.300 0.000 0.988 295 E CA 1.179 57.422 56.400 -0.261 0.000 0.799 295 E CB 0.194 29.597 29.700 -0.496 0.000 0.755 295 E HN 0.338 nan 8.360 nan 0.000 0.447 296 E N 0.322 120.286 120.200 -0.393 0.000 2.401 296 E HA -0.090 4.260 4.350 -0.000 0.000 0.199 296 E C 1.621 177.990 176.600 -0.385 0.000 1.023 296 E CA 0.341 56.514 56.400 -0.379 0.000 0.859 296 E CB 0.200 29.622 29.700 -0.463 0.000 0.780 296 E HN 0.117 nan 8.360 nan 0.000 0.523 297 V N -1.087 118.644 119.914 -0.305 0.000 3.528 297 V HA 0.260 4.380 4.120 -0.000 0.000 0.294 297 V C 1.090 177.117 176.094 -0.111 0.000 1.404 297 V CA 0.977 63.133 62.300 -0.241 0.000 1.065 297 V CB 0.739 32.500 31.823 -0.104 0.000 0.904 297 V HN 0.370 nan 8.190 nan 0.000 0.435 298 G N -0.641 108.102 108.800 -0.096 0.000 2.551 298 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.186 298 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.186 298 G C 0.440 175.317 174.900 -0.038 0.000 1.002 298 G CA 0.215 45.285 45.100 -0.050 0.000 0.723 298 G HN 0.918 nan 8.290 nan 0.000 0.481 299 S N -0.650 115.019 115.700 -0.052 0.000 3.695 299 S HA -0.220 4.249 4.470 -0.000 0.000 0.310 299 S C 0.804 175.384 174.600 -0.035 0.000 1.166 299 S CA 1.145 59.313 58.200 -0.053 0.000 0.882 299 S CB -2.394 60.757 63.200 -0.082 0.000 0.949 299 S HN 2.083 nan 8.310 nan 0.000 0.540 300 I N 0.164 120.723 120.570 -0.018 0.000 3.494 300 I HA 0.622 4.792 4.170 -0.000 0.000 0.266 300 I C 1.510 177.621 176.117 -0.010 0.000 1.264 300 I CA 0.178 61.471 61.300 -0.012 0.000 1.230 300 I CB -0.527 37.469 38.000 -0.006 0.000 1.420 300 I HN 0.200 nan 8.210 nan 0.000 0.675 301 G N -0.102 108.695 108.800 -0.006 0.000 2.590 301 G HA2 0.407 4.367 3.960 -0.000 0.000 0.276 301 G HA3 0.407 4.367 3.960 -0.000 0.000 0.276 301 G C 0.734 175.639 174.900 0.007 0.000 1.337 301 G CA 0.774 45.875 45.100 0.001 0.000 1.030 301 G HN 1.916 nan 8.290 nan 0.000 0.534 302 A N -2.609 120.221 122.820 0.016 0.000 1.475 302 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 302 A C 1.496 179.095 177.584 0.025 0.000 0.487 302 A CA 2.764 54.812 52.037 0.018 0.000 1.107 302 A CB -2.008 16.996 19.000 0.006 0.000 1.460 302 A HN 2.191 nan 8.150 nan 0.000 0.719 303 T N -3.759 110.807 114.554 0.020 0.000 3.672 303 T HA 0.610 4.959 4.350 -0.000 0.000 0.296 303 T C 0.817 175.530 174.700 0.021 0.000 0.979 303 T CA 0.877 62.992 62.100 0.025 0.000 1.013 303 T CB 0.270 69.148 68.868 0.017 0.000 1.184 303 T HN 2.004 nan 8.240 nan 0.000 0.477 304 G N 1.190 109.997 108.800 0.012 0.000 2.917 304 G HA2 0.259 4.219 3.960 -0.000 0.000 0.202 304 G HA3 0.259 4.219 3.960 -0.000 0.000 0.202 304 G C 0.718 175.599 174.900 -0.032 0.000 1.302 304 G CA 0.063 45.157 45.100 -0.010 0.000 0.685 304 G HN 0.360 nan 8.290 nan 0.000 0.914 305 M N 2.056 121.635 119.600 -0.035 0.000 2.371 305 M HA 0.276 4.756 4.480 -0.000 0.000 0.246 305 M C 0.825 177.117 176.300 -0.012 0.000 1.103 305 M CA -0.030 55.236 55.300 -0.057 0.000 1.010 305 M CB 0.139 32.697 32.600 -0.069 0.000 1.457 305 M HN 0.335 nan 8.290 nan 0.000 0.486 306 Q N 0.065 119.879 119.800 0.024 0.000 2.839 306 Q HA 0.025 4.365 4.340 -0.000 0.000 0.229 306 Q C 0.573 176.645 176.000 0.121 0.000 1.140 306 Q CA 0.584 56.425 55.803 0.062 0.000 1.077 306 Q CB -0.370 28.411 28.738 0.071 0.000 1.335 306 Q HN 0.114 nan 8.270 nan 0.000 0.610 307 S N -0.919 114.878 115.700 0.161 0.000 2.556 307 S HA 0.020 4.490 4.470 -0.000 0.000 0.216 307 S C 1.126 175.900 174.600 0.290 0.000 0.970 307 S CA -0.205 58.160 58.200 0.276 0.000 0.912 307 S CB 0.039 63.410 63.200 0.286 0.000 0.790 307 S HN 0.520 nan 8.310 nan 0.000 0.504 308 K N 1.599 122.127 120.400 0.213 0.000 2.189 308 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 308 K C 1.508 178.253 176.600 0.242 0.000 1.046 308 K CA 1.503 57.903 56.287 0.188 0.000 0.928 308 K CB -0.377 32.218 32.500 0.157 0.000 0.720 308 K HN 0.502 nan 8.250 nan 0.000 0.458 309 F N -0.074 119.962 119.950 0.142 0.000 2.179 309 F HA -0.051 4.476 4.527 -0.000 0.000 0.292 309 F C 2.044 177.941 175.800 0.160 0.000 1.089 309 F CA 0.618 58.699 58.000 0.136 0.000 1.295 309 F CB -0.572 38.488 39.000 0.101 0.000 1.041 309 F HN -0.022 nan 8.300 nan 0.000 0.487 310 F N 2.551 122.646 119.950 0.242 0.000 2.000 310 F HA -0.202 4.325 4.527 -0.000 0.000 0.296 310 F C 1.820 177.581 175.800 -0.065 0.000 1.159 310 F CA 1.969 60.013 58.000 0.073 0.000 1.183 310 F CB -1.230 37.915 39.000 0.240 0.000 0.959 310 F HN 0.229 nan 8.300 nan 0.000 0.490 311 E N 0.265 120.477 120.200 0.020 0.000 2.860 311 E HA 0.027 4.377 4.350 -0.000 0.000 0.318 311 E C 0.451 176.994 176.600 -0.094 0.000 1.481 311 E CA 0.305 56.631 56.400 -0.123 0.000 1.613 311 E CB -0.763 28.950 29.700 0.023 0.000 1.279 311 E HN 0.503 nan 8.360 nan 0.000 0.489 312 N N 0.459 119.056 118.700 -0.172 0.000 2.223 312 N HA -0.075 4.665 4.740 -0.000 0.000 0.309 312 N C 0.863 176.250 175.510 -0.204 0.000 0.844 312 N CA 0.665 53.636 53.050 -0.131 0.000 0.672 312 N CB 0.008 38.487 38.487 -0.013 0.000 2.157 312 N HN 0.178 nan 8.380 nan 0.000 0.984 313 T N 0.998 115.379 114.554 -0.288 0.000 2.881 313 T HA 0.008 4.358 4.350 -0.000 0.000 0.270 313 T C 1.894 176.469 174.700 -0.209 0.000 1.068 313 T CA 1.378 63.335 62.100 -0.239 0.000 1.131 313 T CB 0.146 68.681 68.868 -0.555 0.000 0.871 313 T HN 0.029 nan 8.240 nan 0.000 0.479 314 V N 1.664 121.412 119.914 -0.277 0.000 2.273 314 V HA -0.031 4.089 4.120 -0.000 0.000 0.242 314 V C 2.914 178.899 176.094 -0.182 0.000 1.035 314 V CA 1.431 63.593 62.300 -0.230 0.000 1.013 314 V CB -1.271 30.366 31.823 -0.310 0.000 0.652 314 V HN 0.473 nan 8.190 nan 0.000 0.452 315 A N -0.572 122.138 122.820 -0.185 0.000 2.139 315 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 315 A C 2.089 179.565 177.584 -0.180 0.000 1.159 315 A CA 2.167 54.112 52.037 -0.154 0.000 0.662 315 A CB -0.522 18.398 19.000 -0.133 0.000 0.796 315 A HN 0.646 nan 8.150 nan 0.000 0.463 316 D N -0.904 119.355 120.400 -0.235 0.000 2.323 316 D HA 0.051 4.691 4.640 -0.000 0.000 0.218 316 D C 1.781 177.975 176.300 -0.176 0.000 0.973 316 D CA 0.327 54.149 54.000 -0.296 0.000 0.890 316 D CB 0.059 40.500 40.800 -0.598 0.000 1.011 316 D HN 0.445 nan 8.370 nan 0.000 0.499 317 I N 1.255 121.757 120.570 -0.113 0.000 2.567 317 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 317 I C 2.563 178.643 176.117 -0.060 0.000 1.184 317 I CA 0.405 61.679 61.300 -0.044 0.000 1.451 317 I CB -0.109 37.885 38.000 -0.010 0.000 1.089 317 I HN 0.114 nan 8.210 nan 0.000 0.441 318 M N 0.002 119.550 119.600 -0.085 0.000 2.149 318 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 318 M C 1.221 177.480 176.300 -0.069 0.000 1.064 318 M CA 1.485 56.740 55.300 -0.075 0.000 1.102 318 M CB 0.128 32.678 32.600 -0.083 0.000 1.369 318 M HN 0.076 nan 8.290 nan 0.000 0.408 326 E N -0.058 120.121 120.200 -0.035 0.000 2.872 326 E HA 0.199 4.549 4.350 -0.000 0.000 0.221 326 E C 0.264 176.843 176.600 -0.035 0.000 1.119 326 E CA -0.484 55.893 56.400 -0.038 0.000 1.048 326 E CB 0.479 30.157 29.700 -0.036 0.000 2.574 326 E HN -0.075 nan 8.360 nan 0.000 0.568 327 L N 3.208 124.414 121.223 -0.029 0.000 2.685 327 L HA -0.188 4.151 4.340 -0.000 0.000 0.305 327 L C 1.576 178.438 176.870 -0.013 0.000 1.258 327 L CA 0.783 55.610 54.840 -0.021 0.000 0.876 327 L CB -0.018 42.031 42.059 -0.017 0.000 1.124 327 L HN 0.495 nan 8.230 nan 0.000 0.507 328 K N 3.155 123.552 120.400 -0.005 0.000 2.037 328 K HA -0.323 3.997 4.320 -0.000 0.000 0.229 328 K C 1.671 178.290 176.600 0.031 0.000 1.040 328 K CA 2.799 59.094 56.287 0.013 0.000 0.981 328 K CB -0.602 31.924 32.500 0.043 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.122 117.123 121.223 0.035 0.000 4.252 329 L HA -0.435 3.905 4.340 -0.000 0.000 0.370 329 L C 0.887 177.808 176.870 0.085 0.000 0.743 329 L CA 3.276 58.147 54.840 0.052 0.000 2.767 329 L CB -1.033 41.062 42.059 0.060 0.000 0.809 329 L HN 0.355 nan 8.230 nan 0.000 0.696 330 R N -1.460 119.100 120.500 0.101 0.000 1.384 330 R HA -0.320 4.020 4.340 -0.000 0.000 0.053 330 R C 1.626 178.030 176.300 0.173 0.000 0.951 330 R CA 2.437 58.619 56.100 0.136 0.000 1.970 330 R CB -2.164 28.206 30.300 0.117 0.000 0.294 330 R HN 0.641 nan 8.270 nan 0.000 0.723 331 K N 1.031 121.534 120.400 0.172 0.000 2.184 331 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 331 K C 2.045 178.802 176.600 0.262 0.000 1.048 331 K CA 2.431 58.859 56.287 0.234 0.000 0.931 331 K CB -0.718 31.928 32.500 0.243 0.000 0.718 331 K HN 0.574 nan 8.250 nan 0.000 0.465 332 A N 0.526 123.495 122.820 0.248 0.000 1.881 332 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 332 A C 2.181 179.979 177.584 0.357 0.000 1.215 332 A CA 2.239 54.468 52.037 0.319 0.000 0.648 332 A CB -0.836 18.361 19.000 0.329 0.000 0.832 332 A HN 0.270 nan 8.150 nan 0.000 0.455 333 L N -3.137 118.198 121.223 0.186 0.000 2.095 333 L HA -0.087 4.253 4.340 -0.000 0.000 0.204 333 L C 2.563 179.540 176.870 0.177 0.000 1.080 333 L CA 1.388 56.272 54.840 0.073 0.000 0.759 333 L CB -0.718 41.232 42.059 -0.181 0.000 0.914 333 L HN 0.531 nan 8.230 nan 0.000 0.439 334 Y N 1.442 121.813 120.300 0.117 0.000 2.241 334 Y HA -0.242 4.307 4.550 -0.000 0.000 0.286 334 Y C 1.899 177.851 175.900 0.086 0.000 1.166 334 Y CA 1.504 59.675 58.100 0.117 0.000 1.203 334 Y CB -0.162 38.367 38.460 0.114 0.000 0.977 334 Y HN 0.228 nan 8.280 nan 0.000 0.529 335 N N 0.208 118.989 118.700 0.133 0.000 2.295 335 N HA 0.079 4.819 4.740 -0.000 0.000 0.221 335 N C -0.404 175.118 175.510 0.020 0.000 1.129 335 N CA 0.267 53.333 53.050 0.026 0.000 0.836 335 N CB 0.318 38.846 38.487 0.068 0.000 1.040 335 N HN 0.090 nan 8.380 nan 0.000 0.494 336 S N 0.382 116.113 115.700 0.053 0.000 2.713 336 S HA 0.377 4.847 4.470 -0.000 0.000 0.283 336 S C 0.107 174.708 174.600 0.002 0.000 1.161 336 S CA -0.595 57.665 58.200 0.099 0.000 0.999 336 S CB 1.810 65.136 63.200 0.211 0.000 1.039 336 S HN 0.125 nan 8.310 nan 0.000 0.548 337 E N 0.940 121.175 120.200 0.058 0.000 2.224 337 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 337 E C -0.926 175.822 176.600 0.246 0.000 0.878 337 E CA -0.241 56.208 56.400 0.082 0.000 0.759 337 E CB 2.089 31.938 29.700 0.248 0.000 1.164 337 E HN 0.457 nan 8.360 nan 0.000 0.414 338 M N 3.105 122.797 119.600 0.153 0.000 2.724 338 M HA 0.470 4.950 4.480 -0.000 0.000 0.310 338 M C -1.514 174.843 176.300 0.096 0.000 1.217 338 M CA -0.916 54.467 55.300 0.140 0.000 0.894 338 M CB 1.262 33.861 32.600 -0.003 0.000 1.719 338 M HN 0.464 nan 8.290 nan 0.000 0.479 339 L N 2.287 123.473 121.223 -0.061 0.000 2.625 339 L HA 0.327 4.666 4.340 -0.000 0.000 0.255 339 L C -0.570 176.161 176.870 -0.232 0.000 1.493 339 L CA 0.186 54.884 54.840 -0.236 0.000 0.796 339 L CB 0.867 42.600 42.059 -0.543 0.000 1.064 339 L HN 0.752 nan 8.230 nan 0.000 0.516 340 S N 0.765 116.376 115.700 -0.149 0.000 2.507 340 S HA 0.259 4.729 4.470 -0.000 0.000 0.299 340 S C 0.501 175.020 174.600 -0.135 0.000 1.214 340 S CA 0.055 58.172 58.200 -0.138 0.000 1.137 340 S CB -0.187 62.950 63.200 -0.105 0.000 1.009 340 S HN 0.598 nan 8.310 nan 0.000 0.512 341 S N 3.715 119.331 115.700 -0.140 0.000 2.593 341 S HA 0.764 5.234 4.470 -0.000 0.000 0.297 341 S C -0.967 173.602 174.600 -0.051 0.000 1.112 341 S CA -0.795 57.352 58.200 -0.089 0.000 1.043 341 S CB 1.806 65.001 63.200 -0.008 0.000 1.054 341 S HN 0.707 nan 8.310 nan 0.000 0.516 342 D N 0.158 120.537 120.400 -0.036 0.000 2.745 342 D HA 0.263 4.902 4.640 -0.000 0.000 0.221 342 D C -0.348 175.940 176.300 -0.019 0.000 1.237 342 D CA -0.528 53.462 54.000 -0.015 0.000 0.781 342 D CB 1.857 42.689 40.800 0.053 0.000 1.575 342 D HN 0.726 nan 8.370 nan 0.000 0.482 343 V N 0.880 120.784 119.914 -0.016 0.000 2.928 343 V HA 0.549 4.668 4.120 -0.000 0.000 0.307 343 V C 0.283 176.360 176.094 -0.029 0.000 1.105 343 V CA 0.019 62.305 62.300 -0.022 0.000 1.223 343 V CB 0.575 32.387 31.823 -0.018 0.000 0.930 343 V HN 0.456 nan 8.190 nan 0.000 0.499 344 S N 1.852 117.529 115.700 -0.039 0.000 2.677 344 S HA 0.839 5.309 4.470 -0.000 0.000 0.304 344 S C 0.040 174.606 174.600 -0.055 0.000 1.108 344 S CA -0.205 57.966 58.200 -0.048 0.000 0.944 344 S CB 1.731 64.905 63.200 -0.045 0.000 1.127 344 S HN 1.493 nan 8.310 nan 0.000 0.511 345 A N 1.100 123.881 122.820 -0.066 0.000 2.347 345 A HA 0.666 4.986 4.320 -0.000 0.000 0.287 345 A C 0.308 177.849 177.584 -0.071 0.000 1.199 345 A CA -0.482 51.509 52.037 -0.076 0.000 0.851 345 A CB -0.443 18.503 19.000 -0.089 0.000 1.118 345 A HN 0.965 nan 8.150 nan 0.000 0.525 346 A N 2.443 125.223 122.820 -0.067 0.000 2.340 346 A HA 0.539 4.859 4.320 -0.000 0.000 0.268 346 A C -0.078 177.448 177.584 -0.096 0.000 1.100 346 A CA -0.481 51.516 52.037 -0.067 0.000 0.803 346 A CB -0.015 18.972 19.000 -0.022 0.000 1.043 346 A HN 1.081 nan 8.150 nan 0.000 0.488 347 F N 2.310 122.055 119.950 -0.343 0.000 2.590 347 F HA 0.103 4.630 4.527 -0.000 0.000 0.389 347 F C 0.354 176.066 175.800 -0.147 0.000 1.049 347 F CA 0.498 58.291 58.000 -0.346 0.000 1.199 347 F CB 0.348 38.884 39.000 -0.774 0.000 1.058 347 F HN 0.574 nan 8.300 nan 0.000 0.556 348 D N 9.074 129.098 120.400 -0.627 0.000 2.280 348 D HA 0.211 4.851 4.640 -0.000 0.000 0.236 348 D C -1.752 174.266 176.300 -0.470 0.000 1.082 348 D CA -2.198 51.600 54.000 -0.336 0.000 0.834 348 D CB 1.883 42.598 40.800 -0.141 0.000 1.100 348 D HN 0.301 nan 8.370 nan 0.000 0.486 349 P HA -0.062 nan 4.420 nan 0.000 0.236 349 P C 0.565 177.811 177.300 -0.091 0.000 1.172 349 P CA 0.421 63.526 63.100 0.009 0.000 0.759 349 P CB 0.637 32.422 31.700 0.141 0.000 0.843 350 N N -0.873 117.733 118.700 -0.156 0.000 2.409 350 N HA -0.024 4.716 4.740 -0.000 0.000 0.174 350 N C -0.147 174.950 175.510 -0.687 0.000 1.037 350 N CA 0.778 53.612 53.050 -0.359 0.000 0.898 350 N CB 0.081 38.385 38.487 -0.306 0.000 1.010 350 N HN 0.286 nan 8.380 nan 0.000 0.445 351 Y N 0.280 120.471 120.300 -0.182 0.000 2.628 351 Y HA 0.325 4.875 4.550 -0.000 0.000 0.354 351 Y C -1.778 173.957 175.900 -0.275 0.000 1.061 351 Y CA -1.599 56.400 58.100 -0.169 0.000 1.251 351 Y CB 1.682 40.056 38.460 -0.144 0.000 1.098 351 Y HN -0.017 nan 8.280 nan 0.000 0.626 352 P HA -0.058 nan 4.420 nan 0.000 0.220 352 P C 0.426 177.783 177.300 0.094 0.000 1.154 352 P CA 1.064 64.122 63.100 -0.071 0.000 0.830 352 P CB 0.599 32.423 31.700 0.207 0.000 0.803 353 N N 0.243 118.990 118.700 0.079 0.000 2.635 353 N HA -0.061 4.679 4.740 -0.000 0.000 0.191 353 N C 1.575 177.129 175.510 0.072 0.000 1.155 353 N CA 0.370 53.471 53.050 0.086 0.000 0.927 353 N CB -0.390 38.137 38.487 0.067 0.000 0.976 353 N HN 0.104 nan 8.380 nan 0.000 0.448 354 V N -0.190 119.754 119.914 0.051 0.000 3.354 354 V HA 0.194 4.314 4.120 -0.000 0.000 0.258 354 V C 0.623 176.741 176.094 0.040 0.000 1.159 354 V CA 0.598 62.915 62.300 0.028 0.000 1.125 354 V CB 0.098 31.914 31.823 -0.011 0.000 0.774 354 V HN 0.110 nan 8.190 nan 0.000 0.464 355 M N -0.710 118.942 119.600 0.088 0.000 2.716 355 M HA 0.400 4.880 4.480 -0.000 0.000 0.307 355 M C 0.535 176.948 176.300 0.189 0.000 1.223 355 M CA -0.338 55.045 55.300 0.139 0.000 0.871 355 M CB 1.895 34.603 32.600 0.180 0.000 1.739 355 M HN -0.193 nan 8.290 nan 0.000 0.475 356 E N 1.016 121.307 120.200 0.151 0.000 2.463 356 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 356 E C 0.323 177.001 176.600 0.130 0.000 1.083 356 E CA 0.400 56.877 56.400 0.129 0.000 0.872 356 E CB 0.216 29.976 29.700 0.101 0.000 0.966 356 E HN 0.645 nan 8.360 nan 0.000 0.491 357 K N -0.064 120.436 120.400 0.167 0.000 11.088 357 K HA -0.278 4.041 4.320 -0.000 0.000 0.518 357 K C 0.075 176.749 176.600 0.122 0.000 0.411 357 K CA 2.146 58.466 56.287 0.055 0.000 1.873 357 K CB -0.941 31.570 32.500 0.019 0.000 0.794 357 K HN 0.125 nan 8.250 nan 0.000 1.246 358 R N 1.143 121.696 120.500 0.089 0.000 2.641 358 R HA 0.210 4.550 4.340 -0.000 0.000 0.269 358 R C 0.121 176.486 176.300 0.109 0.000 1.074 358 R CA 0.621 56.780 56.100 0.097 0.000 1.133 358 R CB 0.102 30.444 30.300 0.071 0.000 1.029 358 R HN 0.594 nan 8.270 nan 0.000 0.488 359 N N -0.142 118.618 118.700 0.099 0.000 2.776 359 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 359 N C -1.350 174.197 175.510 0.061 0.000 1.111 359 N CA 1.129 54.220 53.050 0.069 0.000 0.711 359 N CB -0.774 37.760 38.487 0.079 0.000 1.065 359 N HN 0.446 nan 8.380 nan 0.000 0.556 360 S N -0.485 115.270 115.700 0.092 0.000 2.541 360 S HA 0.700 5.170 4.470 -0.000 0.000 0.280 360 S C -0.003 174.608 174.600 0.019 0.000 1.112 360 S CA -0.463 57.762 58.200 0.041 0.000 0.925 360 S CB 2.508 65.734 63.200 0.044 0.000 1.067 360 S HN 0.434 nan 8.310 nan 0.000 0.479 361 A N 2.063 124.855 122.820 -0.046 0.000 2.388 361 A HA 0.633 4.953 4.320 -0.000 0.000 0.257 361 A C -1.271 176.245 177.584 -0.113 0.000 1.095 361 A CA 0.127 52.156 52.037 -0.014 0.000 0.791 361 A CB -0.128 18.860 19.000 -0.019 0.000 1.029 361 A HN 0.692 nan 8.150 nan 0.000 0.489 362 Y N 0.625 120.936 120.300 0.018 0.000 2.468 362 Y HA 0.399 4.949 4.550 -0.000 0.000 0.342 362 Y C 0.265 176.208 175.900 0.072 0.000 1.021 362 Y CA -0.662 57.477 58.100 0.065 0.000 1.079 362 Y CB 1.784 40.259 38.460 0.026 0.000 1.226 362 Y HN 0.588 nan 8.280 nan 0.000 0.460 363 L N 3.112 124.472 121.223 0.229 0.000 2.678 363 L HA 0.195 4.534 4.340 -0.000 0.000 0.276 363 L C 0.926 177.938 176.870 0.235 0.000 1.142 363 L CA 1.298 56.256 54.840 0.197 0.000 0.961 363 L CB -0.520 41.655 42.059 0.194 0.000 1.291 363 L HN 1.062 nan 8.230 nan 0.000 0.476 364 G N 2.600 111.513 108.800 0.188 0.000 2.184 364 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.206 364 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.206 364 G C 0.686 175.636 174.900 0.085 0.000 0.995 364 G CA -0.237 44.974 45.100 0.186 0.000 0.651 364 G HN 0.574 nan 8.290 nan 0.000 0.511 365 K N 0.947 121.392 120.400 0.074 0.000 2.577 365 K HA 0.471 4.790 4.320 -0.000 0.000 0.210 365 K C 1.292 177.873 176.600 -0.031 0.000 1.048 365 K CA 0.463 56.757 56.287 0.011 0.000 1.188 365 K CB 0.297 32.809 32.500 0.019 0.000 0.910 365 K HN 1.346 nan 8.250 nan 0.000 0.483 366 G N 1.694 110.473 108.800 -0.035 0.000 2.582 366 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.222 366 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.222 366 G C -0.600 174.312 174.900 0.021 0.000 1.311 366 G CA -0.806 44.280 45.100 -0.023 0.000 0.915 366 G HN 0.247 nan 8.290 nan 0.000 0.528 367 I N 0.058 120.670 120.570 0.069 0.000 2.696 367 I HA 0.468 4.638 4.170 -0.000 0.000 0.284 367 I C 0.748 176.961 176.117 0.160 0.000 1.129 367 I CA -0.731 60.604 61.300 0.058 0.000 1.410 367 I CB 0.779 38.803 38.000 0.039 0.000 1.399 367 I HN 0.477 nan 8.210 nan 0.000 0.579 368 V N 7.389 127.327 119.914 0.040 0.000 2.539 368 V HA 0.349 4.469 4.120 -0.000 0.000 0.292 368 V C -0.545 175.522 176.094 -0.045 0.000 1.045 368 V CA -0.348 61.991 62.300 0.066 0.000 0.945 368 V CB 1.314 33.134 31.823 -0.006 0.000 0.993 368 V HN 0.434 nan 8.190 nan 0.000 0.464 369 F N 2.802 122.765 119.950 0.020 0.000 2.507 369 F HA 0.539 5.066 4.527 -0.000 0.000 0.325 369 F C 0.324 176.095 175.800 -0.048 0.000 1.116 369 F CA -0.656 57.335 58.000 -0.016 0.000 0.930 369 F CB 1.953 40.939 39.000 -0.023 0.000 1.146 369 F HN 0.402 nan 8.300 nan 0.000 0.447 370 N N 3.964 122.683 118.700 0.031 0.000 2.573 370 N HA 0.139 4.879 4.740 -0.000 0.000 0.262 370 N C 0.672 176.154 175.510 -0.046 0.000 1.029 370 N CA -0.420 52.596 53.050 -0.056 0.000 0.882 370 N CB 2.139 40.576 38.487 -0.084 0.000 1.204 370 N HN 0.678 nan 8.380 nan 0.000 0.519 371 K N 2.016 122.361 120.400 -0.092 0.000 2.032 371 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 371 K C -0.120 176.519 176.600 0.064 0.000 1.048 371 K CA 1.632 57.924 56.287 0.008 0.000 0.927 371 K CB 0.137 32.668 32.500 0.051 0.000 0.712 371 K HN 0.613 nan 8.250 nan 0.000 0.441 372 Y N -2.045 118.291 120.300 0.059 0.000 2.609 372 Y HA 0.532 5.082 4.550 -0.000 0.000 0.342 372 Y C -1.262 174.658 175.900 0.034 0.000 1.058 372 Y CA -1.082 57.043 58.100 0.042 0.000 1.055 372 Y CB 1.796 40.276 38.460 0.033 0.000 1.292 372 Y HN -0.064 nan 8.280 nan 0.000 0.476 373 T N -0.711 113.976 114.554 0.221 0.000 3.505 373 T HA 0.617 4.967 4.350 -0.000 0.000 0.308 373 T C -0.356 174.413 174.700 0.115 0.000 0.767 373 T CA -0.167 62.012 62.100 0.131 0.000 1.194 373 T CB 0.148 69.043 68.868 0.045 0.000 0.997 373 T HN 1.348 nan 8.240 nan 0.000 0.504 374 G N 1.248 110.125 108.800 0.129 0.000 3.302 374 G HA2 0.819 4.779 3.960 -0.000 0.000 0.170 374 G HA3 0.819 4.779 3.960 -0.000 0.000 0.170 374 G C -0.439 174.485 174.900 0.039 0.000 1.119 374 G CA -0.391 44.743 45.100 0.058 0.000 0.826 374 G HN 0.586 nan 8.290 nan 0.000 0.646 375 S N -1.130 114.579 115.700 0.014 0.000 4.333 375 S HA 0.377 4.847 4.470 -0.000 0.000 0.203 375 S C 0.087 174.687 174.600 -0.000 0.000 1.107 375 S CA -0.697 57.507 58.200 0.006 0.000 1.753 375 S CB 0.188 63.383 63.200 -0.008 0.000 1.009 375 S HN 0.251 nan 8.310 nan 0.000 0.779 376 R N 2.331 122.824 120.500 -0.010 0.000 2.808 376 R HA 0.250 4.590 4.340 -0.000 0.000 0.248 376 R C 0.491 176.775 176.300 -0.027 0.000 1.539 376 R CA 0.709 56.800 56.100 -0.015 0.000 1.071 376 R CB -1.187 29.103 30.300 -0.016 0.000 1.172 376 R HN 0.946 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 3.653 3.960 -0.000 0.000 0.248 377 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 377 G C 0.271 175.121 174.900 -0.084 0.000 1.108 377 G CA 0.059 45.122 45.100 -0.062 0.000 0.881 377 G HN 0.683 nan 8.290 nan 0.000 0.494 378 K N -1.914 118.439 120.400 -0.078 0.000 3.274 378 K HA -0.227 4.093 4.320 -0.000 0.000 0.300 378 K C 0.907 177.480 176.600 -0.045 0.000 1.230 378 K CA 1.006 57.250 56.287 -0.071 0.000 0.884 378 K CB -1.624 30.765 32.500 -0.186 0.000 1.242 378 K HN 1.260 nan 8.250 nan 0.000 0.467 379 S N 0.508 116.181 115.700 -0.045 0.000 2.537 379 S HA 0.337 4.807 4.470 -0.000 0.000 0.286 379 S C 1.002 175.562 174.600 -0.067 0.000 1.299 379 S CA 0.834 59.000 58.200 -0.056 0.000 1.067 379 S CB 0.598 63.768 63.200 -0.049 0.000 0.864 379 S HN 0.766 nan 8.310 nan 0.000 0.494 380 G N 3.445 112.179 108.800 -0.109 0.000 2.387 380 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.270 380 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.270 380 G C 0.164 174.963 174.900 -0.169 0.000 0.957 380 G CA 0.061 45.052 45.100 -0.180 0.000 1.352 380 G HN 2.098 nan 8.290 nan 0.000 0.457 381 C N -0.002 119.201 119.300 -0.162 0.000 3.197 381 C HA 0.711 5.171 4.460 -0.000 0.000 0.343 381 C C -0.134 174.866 174.990 0.017 0.000 1.291 381 C CA -1.157 57.839 59.018 -0.037 0.000 1.191 381 C CB 1.470 29.237 27.740 0.044 0.000 1.444 381 C HN 1.028 nan 8.230 nan 0.000 0.468 382 N N 0.950 119.720 118.700 0.117 0.000 2.514 382 N HA 0.343 5.083 4.740 -0.000 0.000 0.277 382 N C -1.370 174.209 175.510 0.116 0.000 1.126 382 N CA 0.401 53.523 53.050 0.121 0.000 0.978 382 N CB 1.367 39.942 38.487 0.147 0.000 1.106 382 N HN 0.894 nan 8.380 nan 0.000 0.461 383 D N 1.955 122.417 120.400 0.104 0.000 2.453 383 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 383 D C -0.523 175.848 176.300 0.119 0.000 1.088 383 D CA -0.429 53.651 54.000 0.133 0.000 0.854 383 D CB 1.062 41.927 40.800 0.109 0.000 1.076 383 D HN 0.617 nan 8.370 nan 0.000 0.533 384 A N 4.083 126.986 122.820 0.139 0.000 2.540 384 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 384 A C 0.415 178.086 177.584 0.146 0.000 1.061 384 A CA -0.216 51.913 52.037 0.152 0.000 0.758 384 A CB 0.145 19.261 19.000 0.193 0.000 0.991 384 A HN 0.651 nan 8.150 nan 0.000 0.502 385 N N 3.843 122.630 118.700 0.146 0.000 2.520 385 N HA 0.159 4.899 4.740 -0.000 0.000 0.273 385 N C -1.632 173.960 175.510 0.137 0.000 1.155 385 N CA -1.380 51.744 53.050 0.123 0.000 0.967 385 N CB 0.961 39.506 38.487 0.097 0.000 1.092 385 N HN 0.439 nan 8.380 nan 0.000 0.457 386 P HA -0.198 nan 4.420 nan 0.000 0.215 386 P C 0.935 178.267 177.300 0.054 0.000 1.157 386 P CA 1.554 64.693 63.100 0.064 0.000 0.868 386 P CB 0.326 32.058 31.700 0.054 0.000 0.788 387 E N -0.260 119.983 120.200 0.073 0.000 2.097 387 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 387 E C 2.222 178.884 176.600 0.103 0.000 1.000 387 E CA 1.322 57.764 56.400 0.071 0.000 0.804 387 E CB -1.687 28.058 29.700 0.074 0.000 0.740 387 E HN 0.312 nan 8.360 nan 0.000 0.454 388 Y N 1.799 122.101 120.300 0.003 0.000 2.220 388 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 388 Y C 2.323 178.216 175.900 -0.012 0.000 1.129 388 Y CA 0.856 58.962 58.100 0.010 0.000 1.161 388 Y CB -0.302 38.174 38.460 0.027 0.000 0.997 388 Y HN -0.101 nan 8.280 nan 0.000 0.522 389 I N 0.059 120.582 120.570 -0.079 0.000 2.127 389 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 389 I C 2.695 178.627 176.117 -0.309 0.000 1.075 389 I CA 1.371 62.527 61.300 -0.240 0.000 1.334 389 I CB -0.932 36.998 38.000 -0.116 0.000 1.040 389 I HN 0.289 nan 8.210 nan 0.000 0.405 390 A N 0.414 123.129 122.820 -0.175 0.000 1.892 390 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 390 A C 2.256 179.728 177.584 -0.187 0.000 1.188 390 A CA 1.798 53.739 52.037 -0.159 0.000 0.631 390 A CB -0.554 18.404 19.000 -0.070 0.000 0.822 390 A HN 0.381 nan 8.150 nan 0.000 0.447 391 E N -0.028 120.075 120.200 -0.161 0.000 2.038 391 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 391 E C 2.085 178.559 176.600 -0.210 0.000 1.000 391 E CA 1.307 57.623 56.400 -0.139 0.000 0.803 391 E CB -0.534 29.123 29.700 -0.070 0.000 0.750 391 E HN 0.695 nan 8.360 nan 0.000 0.448 392 L N 0.372 121.381 121.223 -0.357 0.000 2.079 392 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 392 L C 2.700 179.290 176.870 -0.466 0.000 1.081 392 L CA 1.238 55.848 54.840 -0.383 0.000 0.752 392 L CB -0.384 41.360 42.059 -0.524 0.000 0.896 392 L HN 0.071 nan 8.230 nan 0.000 0.433 393 R N -0.342 119.824 120.500 -0.557 0.000 2.088 393 R HA -0.201 4.138 4.340 -0.000 0.000 0.232 393 R C 2.450 178.590 176.300 -0.268 0.000 1.136 393 R CA 1.687 57.442 56.100 -0.575 0.000 0.926 393 R CB -0.495 29.548 30.300 -0.429 0.000 0.837 393 R HN 0.242 nan 8.270 nan 0.000 0.429 394 R N 1.027 121.426 120.500 -0.168 0.000 2.133 394 R HA -0.217 4.123 4.340 -0.000 0.000 0.245 394 R C 2.252 178.517 176.300 -0.058 0.000 1.137 394 R CA 2.068 58.121 56.100 -0.078 0.000 0.947 394 R CB -0.471 29.793 30.300 -0.060 0.000 0.865 394 R HN 0.235 nan 8.270 nan 0.000 0.437 395 I N 0.844 121.371 120.570 -0.072 0.000 2.127 395 I HA -0.304 3.865 4.170 -0.000 0.000 0.241 395 I C 1.917 178.026 176.117 -0.012 0.000 1.075 395 I CA 1.247 62.533 61.300 -0.023 0.000 1.334 395 I CB -0.266 37.744 38.000 0.016 0.000 1.040 395 I HN 0.219 nan 8.210 nan 0.000 0.405 396 L N 0.353 121.537 121.223 -0.065 0.000 2.737 396 L HA -0.035 4.304 4.340 -0.000 0.000 0.246 396 L C 1.699 178.607 176.870 0.062 0.000 1.153 396 L CA 0.164 54.994 54.840 -0.016 0.000 0.920 396 L CB -0.441 41.547 42.059 -0.119 0.000 1.090 396 L HN 0.183 nan 8.230 nan 0.000 0.430 397 S N -1.355 114.370 115.700 0.041 0.000 2.691 397 S HA -0.002 4.467 4.470 -0.000 0.000 0.241 397 S C 1.862 176.493 174.600 0.051 0.000 1.077 397 S CA -0.240 58.005 58.200 0.076 0.000 0.900 397 S CB 0.265 63.502 63.200 0.061 0.000 0.805 397 S HN 0.265 nan 8.310 nan 0.000 0.529 398 K N 1.946 122.365 120.400 0.032 0.000 1.969 398 K HA -0.093 4.227 4.320 -0.000 0.000 0.216 398 K C 0.993 177.614 176.600 0.035 0.000 1.048 398 K CA 1.490 57.794 56.287 0.028 0.000 0.948 398 K CB -0.376 32.136 32.500 0.019 0.000 0.726 398 K HN 0.161 nan 8.250 nan 0.000 0.442 399 E N 1.615 121.837 120.200 0.037 0.000 2.505 399 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 399 E C 0.859 177.486 176.600 0.045 0.000 1.111 399 E CA 0.338 56.762 56.400 0.040 0.000 0.887 399 E CB -0.220 29.504 29.700 0.040 0.000 0.913 399 E HN 0.441 nan 8.360 nan 0.000 0.517 400 S N -0.814 114.918 115.700 0.054 0.000 3.973 400 S HA -0.305 4.164 4.470 -0.000 0.000 0.627 400 S C -0.135 174.512 174.600 0.079 0.000 2.126 400 S CA 0.785 59.023 58.200 0.063 0.000 4.069 400 S CB -0.853 62.379 63.200 0.054 0.000 0.220 400 S HN 0.391 nan 8.310 nan 0.000 0.739 401 V N 0.598 120.547 119.914 0.058 0.000 3.345 401 V HA -0.114 4.006 4.120 -0.000 0.000 0.481 401 V C -0.244 175.919 176.094 0.114 0.000 0.682 401 V CA 0.725 63.058 62.300 0.055 0.000 2.024 401 V CB -1.572 30.286 31.823 0.059 0.000 2.475 401 V HN 0.968 nan 8.190 nan 0.000 0.501 402 N N 5.857 124.577 118.700 0.033 0.000 2.499 402 N HA 0.751 5.491 4.740 -0.000 0.000 0.281 402 N C -0.345 175.240 175.510 0.124 0.000 1.098 402 N CA -0.285 52.762 53.050 -0.004 0.000 0.979 402 N CB 0.878 39.292 38.487 -0.121 0.000 1.121 402 N HN 0.801 nan 8.380 nan 0.000 0.466 403 W N 0.851 122.165 121.300 0.022 0.000 3.031 403 W HA 0.538 5.198 4.660 -0.000 0.000 0.337 403 W C -1.323 175.218 176.519 0.037 0.000 1.187 403 W CA -0.956 56.427 57.345 0.063 0.000 1.166 403 W CB 0.696 30.197 29.460 0.068 0.000 1.437 403 W HN 0.511 nan 8.180 nan 0.000 0.551 404 Q N 0.867 120.789 119.800 0.203 0.000 2.377 404 Q HA 0.532 4.872 4.340 -0.000 0.000 0.279 404 Q C -1.695 174.356 176.000 0.085 0.000 1.049 404 Q CA -0.685 55.007 55.803 -0.185 0.000 0.825 404 Q CB 2.622 31.176 28.738 -0.307 0.000 1.401 404 Q HN 0.382 nan 8.270 nan 0.000 0.404 405 T N 0.366 114.878 114.554 -0.071 0.000 2.867 405 T HA 0.809 5.159 4.350 -0.000 0.000 0.282 405 T C -1.034 173.644 174.700 -0.036 0.000 1.000 405 T CA 0.081 62.224 62.100 0.072 0.000 1.042 405 T CB 1.139 70.091 68.868 0.141 0.000 0.973 405 T HN 0.737 nan 8.240 nan 0.000 0.465 406 A N 3.539 126.351 122.820 -0.014 0.000 2.532 406 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 406 A C -0.940 176.600 177.584 -0.073 0.000 1.143 406 A CA -0.750 51.267 52.037 -0.034 0.000 0.728 406 A CB 1.670 20.654 19.000 -0.026 0.000 1.317 406 A HN 0.798 nan 8.150 nan 0.000 0.414 407 E N -0.150 120.021 120.200 -0.049 0.000 2.314 407 E HA 0.454 4.804 4.350 -0.000 0.000 0.272 407 E C -1.837 174.756 176.600 -0.011 0.000 0.884 407 E CA -0.770 55.597 56.400 -0.054 0.000 0.753 407 E CB 1.860 31.558 29.700 -0.002 0.000 1.213 407 E HN 0.530 nan 8.360 nan 0.000 0.432 408 L N 4.339 125.559 121.223 -0.004 0.000 2.404 408 L HA 0.386 4.725 4.340 -0.000 0.000 0.277 408 L C 0.079 176.956 176.870 0.012 0.000 1.184 408 L CA 1.158 55.995 54.840 -0.005 0.000 1.013 408 L CB -0.186 41.866 42.059 -0.013 0.000 1.318 408 L HN 0.692 nan 8.230 nan 0.000 0.435 409 G N 3.637 112.447 108.800 0.016 0.000 2.750 409 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.686 409 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.686 409 G C -0.408 174.521 174.900 0.050 0.000 1.395 409 G CA -0.237 44.880 45.100 0.027 0.000 0.918 409 G HN 0.951 nan 8.290 nan 0.000 0.594 410 K N 1.911 122.345 120.400 0.057 0.000 2.320 410 K HA 0.370 4.690 4.320 -0.000 0.000 0.273 410 K C 1.676 178.310 176.600 0.055 0.000 1.146 410 K CA -0.182 56.144 56.287 0.064 0.000 1.144 410 K CB 0.294 32.832 32.500 0.063 0.000 0.878 410 K HN 1.339 nan 8.250 nan 0.000 0.458 411 V N 1.773 121.728 119.914 0.068 0.000 0.689 411 V HA -0.450 3.669 4.120 -0.000 0.000 0.092 411 V C 1.008 177.127 176.094 0.042 0.000 0.824 411 V CA 2.099 64.435 62.300 0.060 0.000 3.107 411 V CB -0.863 30.989 31.823 0.047 0.000 0.218 411 V HN 0.984 nan 8.190 nan 0.000 0.142 412 D N 0.672 121.089 120.400 0.029 0.000 2.924 412 D HA 0.024 4.664 4.640 -0.000 0.000 0.239 412 D C 1.231 177.540 176.300 0.015 0.000 1.198 412 D CA 0.398 54.408 54.000 0.018 0.000 0.958 412 D CB 0.361 41.168 40.800 0.012 0.000 1.169 412 D HN 0.449 nan 8.370 nan 0.000 0.438 413 Q N -0.245 119.565 119.800 0.017 0.000 2.263 413 Q HA 0.200 4.539 4.340 -0.000 0.000 0.218 413 Q C 1.101 177.100 176.000 -0.002 0.000 0.992 413 Q CA 0.251 56.059 55.803 0.008 0.000 0.844 413 Q CB -0.395 28.349 28.738 0.010 0.000 1.126 413 Q HN 0.268 nan 8.270 nan 0.000 0.547 414 G N -0.487 108.309 108.800 -0.007 0.000 2.502 414 G HA2 0.522 4.482 3.960 -0.000 0.000 0.305 414 G HA3 0.522 4.482 3.960 -0.000 0.000 0.305 414 G C -0.363 174.531 174.900 -0.009 0.000 1.190 414 G CA 0.087 45.176 45.100 -0.018 0.000 0.933 414 G HN 0.294 nan 8.290 nan 0.000 0.503 415 G N -1.837 106.954 108.800 -0.016 0.000 2.461 415 G HA2 0.703 4.662 3.960 -0.000 0.000 0.329 415 G HA3 0.703 4.662 3.960 -0.000 0.000 0.329 415 G C -0.219 174.675 174.900 -0.009 0.000 1.170 415 G CA -0.022 45.073 45.100 -0.008 0.000 0.935 415 G HN 1.059 nan 8.290 nan 0.000 0.492 416 G N -2.282 106.519 108.800 0.003 0.000 2.694 416 G HA2 0.758 4.718 3.960 -0.000 0.000 0.290 416 G HA3 0.758 4.718 3.960 -0.000 0.000 0.290 416 G C -0.603 174.308 174.900 0.018 0.000 1.386 416 G CA -0.252 44.853 45.100 0.009 0.000 0.872 416 G HN 1.667 nan 8.290 nan 0.000 0.475 417 G N -0.091 108.729 108.800 0.033 0.000 2.213 417 G HA2 0.558 4.518 3.960 -0.000 0.000 0.249 417 G HA3 0.558 4.518 3.960 -0.000 0.000 0.249 417 G C -0.352 174.599 174.900 0.084 0.000 2.618 417 G CA 0.297 45.437 45.100 0.066 0.000 0.788 417 G HN 1.243 nan 8.290 nan 0.000 0.498 418 T N -0.192 114.427 114.554 0.107 0.000 2.927 418 T HA 0.600 4.950 4.350 -0.000 0.000 0.281 418 T C 1.669 176.400 174.700 0.051 0.000 0.998 418 T CA -0.455 61.685 62.100 0.068 0.000 1.019 418 T CB 1.491 70.386 68.868 0.045 0.000 1.061 418 T HN 1.131 nan 8.240 nan 0.000 0.518 419 I N -0.857 119.680 120.570 -0.055 0.000 3.620 419 I HA 0.362 4.532 4.170 -0.000 0.000 0.305 419 I C 1.876 177.840 176.117 -0.255 0.000 1.243 419 I CA -0.291 60.879 61.300 -0.218 0.000 1.196 419 I CB -0.808 37.090 38.000 -0.169 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.981 124.729 122.820 -0.119 0.000 1.929 420 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 420 A C 2.188 179.721 177.584 -0.086 0.000 1.176 420 A CA 1.552 53.540 52.037 -0.081 0.000 0.628 420 A CB -0.882 18.118 19.000 -0.000 0.000 0.816 420 A HN 0.779 nan 8.150 nan 0.000 0.444 421 Y N -0.764 119.506 120.300 -0.050 0.000 2.439 421 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 421 Y C 1.639 177.486 175.900 -0.088 0.000 1.130 421 Y CA 0.698 58.763 58.100 -0.057 0.000 1.254 421 Y CB -0.699 37.734 38.460 -0.045 0.000 1.000 421 Y HN 0.209 nan 8.280 nan 0.000 0.554 422 I N 0.398 120.457 120.570 -0.852 0.000 2.264 422 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 422 I C 2.080 177.986 176.117 -0.352 0.000 1.111 422 I CA 1.522 62.434 61.300 -0.646 0.000 1.382 422 I CB -0.256 37.364 38.000 -0.632 0.000 1.060 422 I HN 0.327 nan 8.210 nan 0.000 0.418 423 L N -0.105 120.961 121.223 -0.262 0.000 2.463 423 L HA 0.144 4.484 4.340 -0.000 0.000 0.219 423 L C 2.580 179.431 176.870 -0.032 0.000 1.088 423 L CA 0.314 55.073 54.840 -0.136 0.000 0.849 423 L CB -0.255 41.699 42.059 -0.175 0.000 1.012 423 L HN 0.128 nan 8.230 nan 0.000 0.468 424 A N -0.246 122.537 122.820 -0.062 0.000 2.172 424 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 424 A C 2.052 179.629 177.584 -0.011 0.000 1.154 424 A CA 1.097 53.126 52.037 -0.012 0.000 0.701 424 A CB -0.395 18.606 19.000 0.002 0.000 0.789 424 A HN 0.435 nan 8.150 nan 0.000 0.465 425 E N -1.271 118.864 120.200 -0.108 0.000 2.331 425 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 425 E C 1.059 177.564 176.600 -0.160 0.000 1.008 425 E CA 1.084 57.384 56.400 -0.165 0.000 0.843 425 E CB -0.176 29.344 29.700 -0.300 0.000 0.761 425 E HN 0.860 nan 8.360 nan 0.000 0.507 426 Y N -1.479 118.846 120.300 0.042 0.000 2.420 426 Y HA 0.117 4.667 4.550 -0.000 0.000 0.292 426 Y C 1.776 177.792 175.900 0.193 0.000 1.119 426 Y CA 0.441 58.607 58.100 0.110 0.000 1.229 426 Y CB 0.936 39.471 38.460 0.123 0.000 1.026 426 Y HN 0.211 nan 8.280 nan 0.000 0.554 427 G N -0.664 108.271 108.800 0.225 0.000 2.227 427 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.168 427 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.168 427 G C 0.244 175.029 174.900 -0.191 0.000 1.006 427 G CA -0.364 44.792 45.100 0.094 0.000 0.684 427 G HN 0.073 nan 8.290 nan 0.000 0.489 428 M N 0.475 120.033 119.600 -0.070 0.000 2.150 428 M HA 0.244 4.724 4.480 -0.000 0.000 0.278 428 M C 0.564 176.725 176.300 -0.232 0.000 1.213 428 M CA 0.660 55.876 55.300 -0.140 0.000 1.147 428 M CB 0.158 32.728 32.600 -0.049 0.000 1.371 428 M HN -0.024 nan 8.290 nan 0.000 0.444 429 Q N 1.810 121.395 119.800 -0.358 0.000 2.509 429 Q HA 0.414 4.754 4.340 -0.000 0.000 0.236 429 Q C -1.208 174.386 176.000 -0.676 0.000 1.073 429 Q CA -0.190 55.223 55.803 -0.650 0.000 0.867 429 Q CB 0.715 28.799 28.738 -1.091 0.000 1.181 429 Q HN 0.439 nan 8.270 nan 0.000 0.526 430 V N 2.795 122.546 119.914 -0.272 0.000 2.975 430 V HA 0.663 4.783 4.120 -0.000 0.000 0.318 430 V C 0.108 176.268 176.094 0.110 0.000 1.077 430 V CA -0.898 61.366 62.300 -0.060 0.000 1.000 430 V CB 2.277 34.075 31.823 -0.041 0.000 1.066 430 V HN 0.657 nan 8.190 nan 0.000 0.452 431 I N 0.180 120.835 120.570 0.141 0.000 2.828 431 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 431 I C -1.551 174.560 176.117 -0.009 0.000 1.459 431 I CA -0.414 60.968 61.300 0.137 0.000 1.015 431 I CB 2.408 40.569 38.000 0.268 0.000 1.345 431 I HN 0.585 nan 8.210 nan 0.000 0.449 432 D N 5.849 126.225 120.400 -0.039 0.000 2.277 432 D HA 0.362 5.001 4.640 -0.000 0.000 0.249 432 D C -0.746 175.392 176.300 -0.270 0.000 1.134 432 D CA 0.125 54.056 54.000 -0.113 0.000 0.863 432 D CB 1.370 42.134 40.800 -0.060 0.000 1.143 432 D HN 0.416 nan 8.370 nan 0.000 0.458 433 C N 1.075 120.198 119.300 -0.295 0.000 3.017 433 C HA 0.978 5.438 4.460 -0.000 0.000 0.380 433 C C 0.615 175.497 174.990 -0.179 0.000 1.583 433 C CA -0.240 58.536 59.018 -0.403 0.000 1.616 433 C CB 1.443 28.933 27.740 -0.418 0.000 2.145 433 C HN 0.832 nan 8.230 nan 0.000 0.466 434 G N -0.542 108.178 108.800 -0.134 0.000 2.347 434 G HA2 0.334 4.294 3.960 -0.000 0.000 0.477 434 G HA3 0.334 4.294 3.960 -0.000 0.000 0.477 434 G C -1.550 173.305 174.900 -0.074 0.000 1.349 434 G CA -0.351 44.715 45.100 -0.058 0.000 1.000 434 G HN 0.817 nan 8.290 nan 0.000 0.605 435 V N 0.188 120.072 119.914 -0.050 0.000 2.863 435 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 435 V C 1.172 177.253 176.094 -0.023 0.000 1.061 435 V CA 0.007 62.284 62.300 -0.038 0.000 1.024 435 V CB 1.508 33.316 31.823 -0.024 0.000 1.049 435 V HN 1.968 nan 8.190 nan 0.000 0.471 436 A N 3.645 126.460 122.820 -0.007 0.000 2.289 436 A HA 0.736 5.055 4.320 -0.000 0.000 0.298 436 A C -0.512 177.072 177.584 0.000 0.000 1.208 436 A CA -0.371 51.663 52.037 -0.005 0.000 0.845 436 A CB 0.087 19.092 19.000 0.009 0.000 1.125 436 A HN 0.750 nan 8.150 nan 0.000 0.517 437 L N 1.462 122.675 121.223 -0.017 0.000 2.335 437 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 437 L C -0.816 176.035 176.870 -0.032 0.000 1.016 437 L CA -1.081 53.748 54.840 -0.018 0.000 0.805 437 L CB 1.552 43.596 42.059 -0.025 0.000 1.311 437 L HN 0.552 nan 8.230 nan 0.000 0.456 438 L N 2.047 123.247 121.223 -0.038 0.000 2.346 438 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 438 L C -0.225 176.613 176.870 -0.053 0.000 1.006 438 L CA -0.162 54.647 54.840 -0.052 0.000 0.817 438 L CB 1.313 43.334 42.059 -0.063 0.000 1.272 438 L HN 0.829 nan 8.230 nan 0.000 0.421 442 A N 1.233 124.176 122.820 0.204 0.000 2.294 442 A HA 0.463 4.782 4.320 -0.000 0.000 0.330 442 A C -1.762 175.850 177.584 0.046 0.000 1.133 442 A CA -1.502 50.619 52.037 0.140 0.000 0.836 442 A CB 0.921 19.966 19.000 0.075 0.000 1.190 442 A HN -0.071 nan 8.150 nan 0.000 0.492 443 P HA -0.076 nan 4.420 nan 0.000 0.219 443 P C -0.660 176.339 177.300 -0.503 0.000 1.146 443 P CA 1.299 64.082 63.100 -0.530 0.000 0.808 443 P CB 0.106 31.294 31.700 -0.853 0.000 0.779 444 W N 0.117 121.375 121.300 -0.070 0.000 2.587 444 W HA 0.338 4.998 4.660 -0.000 0.000 0.324 444 W C -0.183 176.306 176.519 -0.050 0.000 1.008 444 W CA -0.554 56.770 57.345 -0.035 0.000 1.265 444 W CB 1.196 30.627 29.460 -0.049 0.000 1.328 444 W HN -0.250 nan 8.180 nan 0.000 0.432 445 E N 2.831 123.099 120.200 0.114 0.000 2.222 445 E HA 0.685 5.035 4.350 -0.000 0.000 0.267 445 E C -0.504 176.106 176.600 0.017 0.000 0.963 445 E CA -0.983 55.438 56.400 0.036 0.000 0.837 445 E CB 2.187 31.884 29.700 -0.006 0.000 1.183 445 E HN 0.273 nan 8.360 nan 0.000 0.403 446 I N 1.181 121.723 120.570 -0.048 0.000 2.646 446 I HA 0.366 4.536 4.170 -0.000 0.000 0.299 446 I C -0.414 175.696 176.117 -0.012 0.000 1.036 446 I CA -0.576 60.670 61.300 -0.088 0.000 1.074 446 I CB 1.905 39.741 38.000 -0.272 0.000 1.258 446 I HN 0.532 nan 8.210 nan 0.000 0.430 447 S N 2.179 117.907 115.700 0.046 0.000 2.579 447 S HA 0.467 4.937 4.470 -0.000 0.000 0.272 447 S C -0.828 173.859 174.600 0.145 0.000 1.141 447 S CA -0.794 57.455 58.200 0.081 0.000 0.843 447 S CB 1.854 65.099 63.200 0.076 0.000 1.122 447 S HN 0.526 nan 8.310 nan 0.000 0.468 448 S N 0.507 116.300 115.700 0.156 0.000 2.430 448 S HA 0.303 4.773 4.470 -0.000 0.000 0.289 448 S C 0.969 175.693 174.600 0.206 0.000 1.143 448 S CA -0.713 57.630 58.200 0.238 0.000 1.067 448 S CB 0.259 63.610 63.200 0.252 0.000 0.964 448 S HN 0.709 nan 8.310 nan 0.000 0.485 449 K N 3.648 124.228 120.400 0.301 0.000 2.074 449 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 449 K C 2.278 178.841 176.600 -0.063 0.000 1.048 449 K CA 1.615 58.052 56.287 0.251 0.000 0.926 449 K CB -0.436 32.356 32.500 0.486 0.000 0.713 449 K HN 0.729 nan 8.250 nan 0.000 0.444 450 A N 2.245 124.949 122.820 -0.194 0.000 1.883 450 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 450 A C 1.775 179.193 177.584 -0.277 0.000 1.186 450 A CA 2.080 53.731 52.037 -0.642 0.000 0.624 450 A CB -0.497 17.925 19.000 -0.963 0.000 0.822 450 A HN 0.226 nan 8.150 nan 0.000 0.444 451 D N 0.070 120.405 120.400 -0.107 0.000 2.097 451 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 451 D C 1.966 178.216 176.300 -0.083 0.000 0.989 451 D CA 1.411 55.371 54.000 -0.066 0.000 0.827 451 D CB -0.451 40.348 40.800 -0.003 0.000 0.966 451 D HN 0.546 nan 8.370 nan 0.000 0.456 452 I N 0.452 120.998 120.570 -0.040 0.000 2.087 452 I HA -0.365 3.805 4.170 -0.000 0.000 0.240 452 I C 2.469 178.556 176.117 -0.051 0.000 1.054 452 I CA 1.395 62.688 61.300 -0.012 0.000 1.311 452 I CB -0.566 37.479 38.000 0.075 0.000 1.024 452 I HN 0.003 nan 8.210 nan 0.000 0.402 453 Y N 1.890 122.030 120.300 -0.267 0.000 2.030 453 Y HA -0.369 4.181 4.550 -0.000 0.000 0.274 453 Y C 2.586 178.343 175.900 -0.238 0.000 1.153 453 Y CA 2.300 60.196 58.100 -0.340 0.000 1.115 453 Y CB -0.666 37.258 38.460 -0.892 0.000 0.969 453 Y HN 0.117 nan 8.280 nan 0.000 0.488 454 E N -0.479 119.563 120.200 -0.263 0.000 2.086 454 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 454 E C 2.251 178.683 176.600 -0.279 0.000 1.012 454 E CA 2.539 58.789 56.400 -0.250 0.000 0.812 454 E CB -0.680 28.961 29.700 -0.099 0.000 0.743 454 E HN 0.561 nan 8.360 nan 0.000 0.453 455 T N 0.265 114.650 114.554 -0.282 0.000 2.635 455 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 455 T C 1.774 176.076 174.700 -0.663 0.000 1.040 455 T CA 1.772 63.597 62.100 -0.459 0.000 1.156 455 T CB -0.304 68.287 68.868 -0.462 0.000 0.863 455 T HN 0.205 nan 8.240 nan 0.000 0.430 456 K N 0.871 120.996 120.400 -0.459 0.000 2.020 456 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 456 K C 2.129 178.594 176.600 -0.224 0.000 1.050 456 K CA 1.760 57.862 56.287 -0.308 0.000 0.929 456 K CB -0.208 32.215 32.500 -0.129 0.000 0.714 456 K HN 0.220 nan 8.250 nan 0.000 0.443 457 N N 0.261 118.785 118.700 -0.294 0.000 2.137 457 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 457 N C 1.868 177.324 175.510 -0.090 0.000 1.017 457 N CA 1.464 54.388 53.050 -0.212 0.000 0.859 457 N CB -0.783 37.506 38.487 -0.330 0.000 1.002 457 N HN 0.446 nan 8.380 nan 0.000 0.428 458 G N 0.118 108.842 108.800 -0.126 0.000 2.418 458 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 458 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 458 G C 1.453 176.436 174.900 0.138 0.000 1.158 458 G CA 0.443 45.538 45.100 -0.008 0.000 0.771 458 G HN 0.389 nan 8.290 nan 0.000 0.545 459 Y N 1.740 122.029 120.300 -0.019 0.000 2.109 459 Y HA -0.214 4.336 4.550 -0.000 0.000 0.285 459 Y C 3.480 179.440 175.900 0.100 0.000 1.131 459 Y CA 1.079 59.188 58.100 0.015 0.000 1.121 459 Y CB -0.264 38.190 38.460 -0.011 0.000 0.987 459 Y HN 0.354 nan 8.280 nan 0.000 0.495 460 S N 0.873 116.708 115.700 0.225 0.000 2.387 460 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 460 S C 1.765 176.449 174.600 0.140 0.000 1.035 460 S CA 0.915 59.200 58.200 0.142 0.000 1.014 460 S CB -0.822 62.419 63.200 0.067 0.000 0.836 460 S HN 0.357 nan 8.310 nan 0.000 0.466 461 A N -0.271 122.632 122.820 0.139 0.000 2.281 461 A HA 0.438 4.758 4.320 -0.000 0.000 0.231 461 A C 0.820 178.539 177.584 0.224 0.000 1.317 461 A CA -0.037 52.078 52.037 0.129 0.000 0.959 461 A CB -1.034 18.021 19.000 0.091 0.000 0.900 461 A HN 0.585 nan 8.150 nan 0.000 0.497 462 F N -0.354 119.626 119.950 0.049 0.000 2.775 462 F HA 0.244 4.771 4.527 -0.000 0.000 0.313 462 F C 1.127 176.948 175.800 0.034 0.000 1.121 462 F CA -0.565 57.463 58.000 0.046 0.000 1.206 462 F CB 0.122 39.164 39.000 0.070 0.000 1.052 462 F HN 0.253 nan 8.300 nan 0.000 0.524 463 L N -0.900 120.333 121.223 0.017 0.000 2.102 463 L HA 0.246 4.586 4.340 -0.000 0.000 0.202 463 L C 0.289 177.095 176.870 -0.107 0.000 1.076 463 L CA 0.885 55.694 54.840 -0.051 0.000 0.761 463 L CB -0.513 41.548 42.059 0.004 0.000 0.921 463 L HN -0.124 nan 8.230 nan 0.000 0.444 464 N N 1.840 120.499 118.700 -0.068 0.000 2.443 464 N HA 0.192 4.932 4.740 -0.000 0.000 0.293 464 N C -0.544 174.922 175.510 -0.074 0.000 1.159 464 N CA -0.506 52.503 53.050 -0.069 0.000 0.904 464 N CB 1.089 39.557 38.487 -0.032 0.000 1.214 464 N HN 0.353 nan 8.380 nan 0.000 0.513 465 N N 0.000 118.657 118.700 -0.072 0.000 1.763 465 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 465 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 465 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667