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_L 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 0.000 176.833 176.870 -0.061 0.000 1.165 5 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 5 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 6 L N 3.446 124.622 121.223 -0.079 0.000 2.318 6 L HA 0.448 4.789 4.340 0.002 0.000 0.277 6 L C 0.157 176.939 176.870 -0.148 0.000 1.008 6 L CA -0.914 53.870 54.840 -0.094 0.000 0.846 6 L CB 1.493 43.507 42.059 -0.076 0.000 1.220 6 L HN 0.467 nan 8.230 nan 0.000 0.423 7 K N 2.837 123.122 120.400 -0.192 0.000 2.619 7 K HA -0.162 4.159 4.320 0.002 0.000 0.278 7 K C 0.081 176.460 176.600 -0.368 0.000 0.969 7 K CA 1.142 57.222 56.287 -0.345 0.000 1.042 7 K CB 0.166 32.407 32.500 -0.432 0.000 0.845 7 K HN 0.677 nan 8.250 nan 0.000 0.497 8 E N 3.842 123.750 120.200 -0.487 0.000 2.762 8 E HA 0.016 4.367 4.350 0.002 0.000 0.384 8 E C -1.123 175.269 176.600 -0.346 0.000 1.086 8 E CA -0.319 55.871 56.400 -0.350 0.000 0.769 8 E CB -0.129 29.444 29.700 -0.210 0.000 1.560 8 E HN 0.520 nan 8.360 nan 0.000 0.384 9 Y N 1.926 122.080 120.300 -0.243 0.000 2.829 9 Y HA -0.080 4.471 4.550 0.002 0.000 0.383 9 Y C 1.127 176.893 175.900 -0.222 0.000 1.382 9 Y CA 0.684 58.608 58.100 -0.293 0.000 1.858 9 Y CB -0.259 38.027 38.460 -0.290 0.000 1.331 9 Y HN 0.184 nan 8.280 nan 0.000 0.475 10 K N 1.711 122.052 120.400 -0.097 0.000 2.156 10 K HA -0.008 4.313 4.320 0.002 0.000 0.242 10 K C 0.508 177.071 176.600 -0.062 0.000 1.033 10 K CA -0.540 55.698 56.287 -0.081 0.000 0.878 10 K CB 0.335 32.780 32.500 -0.092 0.000 1.057 10 K HN 0.582 nan 8.250 nan 0.000 0.505 11 N N -0.271 118.409 118.700 -0.034 0.000 2.503 11 N HA 0.081 4.822 4.740 0.002 0.000 0.267 11 N C 0.301 175.755 175.510 -0.094 0.000 1.214 11 N CA 0.595 53.647 53.050 0.003 0.000 0.959 11 N CB 1.379 39.931 38.487 0.108 0.000 1.142 11 N HN 0.530 nan 8.380 nan 0.000 0.455 12 A N 2.147 124.860 122.820 -0.178 0.000 1.873 12 A HA -0.005 4.316 4.320 0.002 0.000 0.215 12 A C 0.414 177.539 177.584 -0.765 0.000 1.186 12 A CA 0.764 52.468 52.037 -0.555 0.000 0.616 12 A CB -0.948 17.702 19.000 -0.583 0.000 0.823 12 A HN 0.765 nan 8.150 nan 0.000 0.442 13 W N -0.465 120.753 121.300 -0.137 0.000 1.645 13 W HA 0.317 4.978 4.660 0.002 0.000 0.351 13 W C 1.183 177.690 176.519 -0.020 0.000 1.568 13 W CA 0.410 57.793 57.345 0.063 0.000 1.739 13 W CB 0.030 29.594 29.460 0.174 0.000 1.441 13 W HN 0.505 nan 8.180 nan 0.000 0.759 14 D N -1.309 119.290 120.400 0.332 0.000 4.365 14 D HA -0.390 4.252 4.640 0.002 0.000 0.198 14 D C 1.640 178.015 176.300 0.124 0.000 0.997 14 D CA 2.111 56.215 54.000 0.174 0.000 2.182 14 D CB -1.518 39.344 40.800 0.103 0.000 1.147 14 D HN 0.428 nan 8.370 nan 0.000 0.409 15 K N 1.384 121.799 120.400 0.024 0.000 2.089 15 K HA -0.208 4.113 4.320 0.002 0.000 0.210 15 K C 1.952 178.610 176.600 0.097 0.000 1.048 15 K CA 1.677 57.959 56.287 -0.009 0.000 0.926 15 K CB -0.444 31.974 32.500 -0.136 0.000 0.714 15 K HN 0.327 nan 8.250 nan 0.000 0.448 16 Y N 1.012 121.395 120.300 0.139 0.000 2.285 16 Y HA -0.197 4.354 4.550 0.002 0.000 0.227 16 Y C 1.982 177.974 175.900 0.154 0.000 1.003 16 Y CA 1.326 59.531 58.100 0.175 0.000 1.003 16 Y CB -1.221 37.390 38.460 0.251 0.000 0.994 16 Y HN 0.341 nan 8.280 nan 0.000 0.500 17 D N -1.760 118.876 120.400 0.394 0.000 3.899 17 D HA -0.409 4.232 4.640 0.002 0.000 0.146 17 D C 0.967 177.358 176.300 0.153 0.000 0.820 17 D CA 2.580 56.712 54.000 0.219 0.000 1.056 17 D CB -0.970 39.931 40.800 0.167 0.000 0.474 17 D HN 0.511 nan 8.370 nan 0.000 0.457 18 D N -1.283 119.189 120.400 0.120 0.000 2.921 18 D HA -0.325 4.316 4.640 0.002 0.000 0.202 18 D C 0.858 177.189 176.300 0.051 0.000 1.082 18 D CA 2.333 56.386 54.000 0.089 0.000 1.014 18 D CB -0.334 40.536 40.800 0.117 0.000 1.120 18 D HN 0.466 nan 8.370 nan 0.000 0.416 19 K N -2.740 117.682 120.400 0.037 0.000 3.507 19 K HA -0.324 3.998 4.320 0.002 0.000 0.287 19 K C 1.399 177.981 176.600 -0.030 0.000 0.922 19 K CA 2.336 58.622 56.287 -0.002 0.000 1.216 19 K CB -1.590 30.911 32.500 0.001 0.000 1.428 19 K HN 0.575 nan 8.250 nan 0.000 0.453 20 Q N -0.043 119.752 119.800 -0.009 0.000 2.103 20 Q HA 0.243 4.584 4.340 0.002 0.000 0.193 20 Q C 1.900 177.866 176.000 -0.057 0.000 0.986 20 Q CA 0.796 56.587 55.803 -0.021 0.000 0.834 20 Q CB -0.127 28.624 28.738 0.020 0.000 0.915 20 Q HN 0.192 nan 8.270 nan 0.000 0.483 21 L N 1.374 122.599 121.223 0.003 0.000 2.058 21 L HA -0.369 3.972 4.340 0.002 0.000 0.226 21 L C 2.491 179.198 176.870 -0.271 0.000 1.089 21 L CA 1.761 56.589 54.840 -0.020 0.000 0.799 21 L CB -0.615 41.545 42.059 0.168 0.000 0.900 21 L HN 0.246 nan 8.230 nan 0.000 0.442 22 K N -0.405 119.829 120.400 -0.277 0.000 1.977 22 K HA -0.280 4.041 4.320 0.002 0.000 0.218 22 K C 2.066 178.175 176.600 -0.818 0.000 1.051 22 K CA 2.058 57.945 56.287 -0.666 0.000 0.953 22 K CB -0.288 32.047 32.500 -0.275 0.000 0.727 22 K HN 0.161 nan 8.250 nan 0.000 0.445 23 E N 0.734 120.687 120.200 -0.413 0.000 2.147 23 E HA -0.172 4.179 4.350 0.002 0.000 0.199 23 E C 1.493 177.910 176.600 -0.305 0.000 1.005 23 E CA 1.060 57.270 56.400 -0.316 0.000 0.810 23 E CB 0.015 29.607 29.700 -0.179 0.000 0.736 23 E HN 0.055 nan 8.360 nan 0.000 0.460 24 V N 0.826 120.577 119.914 -0.272 0.000 3.488 24 V HA -0.116 4.006 4.120 0.002 0.000 0.273 24 V C 1.056 177.066 176.094 -0.140 0.000 1.209 24 V CA 1.622 63.833 62.300 -0.148 0.000 1.179 24 V CB -1.095 30.697 31.823 -0.050 0.000 0.842 24 V HN 0.488 nan 8.190 nan 0.000 0.515 25 F N -2.186 117.540 119.950 -0.373 0.000 2.532 25 F HA 0.497 5.025 4.527 0.002 0.000 0.372 25 F C 1.837 177.532 175.800 -0.174 0.000 0.806 25 F CA 0.249 58.048 58.000 -0.335 0.000 0.992 25 F CB -0.415 38.108 39.000 -0.795 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.811 124.070 122.820 -0.934 0.000 1.940 26 A HA -0.109 4.212 4.320 0.002 0.000 0.221 26 A C 2.003 179.490 177.584 -0.161 0.000 1.190 26 A CA 2.737 54.487 52.037 -0.479 0.000 0.647 26 A CB -0.998 17.688 19.000 -0.523 0.000 0.821 26 A HN 0.574 nan 8.150 nan 0.000 0.457 27 L N -2.633 118.479 121.223 -0.186 0.000 2.672 27 L HA 0.216 4.557 4.340 0.002 0.000 0.236 27 L C 2.416 179.271 176.870 -0.026 0.000 1.092 27 L CA 0.278 55.038 54.840 -0.133 0.000 0.887 27 L CB -0.205 41.718 42.059 -0.226 0.000 1.168 27 L HN 0.436 nan 8.230 nan 0.000 0.502 28 G N 0.540 109.337 108.800 -0.006 0.000 2.844 28 G HA2 -0.254 3.707 3.960 0.002 0.000 0.211 28 G HA3 -0.254 3.707 3.960 0.002 0.000 0.211 28 G C 0.979 176.035 174.900 0.260 0.000 1.368 28 G CA 1.081 46.251 45.100 0.116 0.000 0.815 28 G HN 0.177 nan 8.290 nan 0.000 0.649 29 D N 0.023 120.604 120.400 0.301 0.000 2.117 29 D HA -0.056 4.585 4.640 0.002 0.000 0.198 29 D C 1.678 178.173 176.300 0.325 0.000 0.982 29 D CA 0.272 54.477 54.000 0.341 0.000 0.828 29 D CB -0.136 40.864 40.800 0.333 0.000 0.967 29 D HN 0.006 nan 8.370 nan 0.000 0.464 30 R N 0.364 121.038 120.500 0.290 0.000 3.152 30 R HA -0.007 4.335 4.340 0.002 0.000 0.209 30 R C -0.340 176.171 176.300 0.351 0.000 1.649 30 R CA 0.169 56.425 56.100 0.260 0.000 1.185 30 R CB -1.077 29.297 30.300 0.123 0.000 1.258 30 R HN 0.137 nan 8.270 nan 0.000 0.656 31 F N 1.488 121.599 119.950 0.269 0.000 1.754 31 F HA -0.005 4.523 4.527 0.002 0.000 0.250 31 F C 0.595 176.532 175.800 0.228 0.000 1.263 31 F CA 0.117 58.293 58.000 0.294 0.000 1.254 31 F CB -0.207 38.890 39.000 0.162 0.000 2.053 31 F HN 0.135 nan 8.300 nan 0.000 0.112 32 K N 1.526 122.082 120.400 0.260 0.000 1.969 32 K HA -0.110 4.211 4.320 0.002 0.000 0.216 32 K C 1.760 178.217 176.600 -0.238 0.000 1.048 32 K CA 2.176 58.519 56.287 0.093 0.000 0.948 32 K CB -1.100 31.643 32.500 0.405 0.000 0.726 32 K HN 0.520 nan 8.250 nan 0.000 0.442 33 N N -0.280 118.233 118.700 -0.310 0.000 2.013 33 N HA -0.229 4.513 4.740 0.002 0.000 0.195 33 N C 1.857 177.239 175.510 -0.213 0.000 1.051 33 N CA 1.509 54.218 53.050 -0.569 0.000 0.851 33 N CB -0.268 38.130 38.487 -0.150 0.000 1.044 33 N HN 0.125 nan 8.380 nan 0.000 0.422 34 F N 1.617 121.509 119.950 -0.097 0.000 2.158 34 F HA -0.224 4.304 4.527 0.002 0.000 0.299 34 F C 2.015 177.774 175.800 -0.069 0.000 1.060 34 F CA 1.431 59.418 58.000 -0.020 0.000 1.284 34 F CB -0.267 38.781 39.000 0.080 0.000 1.035 34 F HN 0.212 nan 8.300 nan 0.000 0.496 35 I N -1.694 118.692 120.570 -0.306 0.000 3.265 35 I HA -0.106 4.065 4.170 0.002 0.000 0.282 35 I C 2.404 178.337 176.117 -0.307 0.000 1.207 35 I CA 0.749 61.813 61.300 -0.392 0.000 1.449 35 I CB -0.218 37.584 38.000 -0.330 0.000 1.121 35 I HN 0.179 nan 8.210 nan 0.000 0.442 36 S N 2.293 117.795 115.700 -0.330 0.000 2.351 36 S HA -0.210 4.261 4.470 0.002 0.000 0.220 36 S C 1.476 175.945 174.600 -0.218 0.000 1.035 36 S CA 2.016 60.039 58.200 -0.295 0.000 1.031 36 S CB -0.502 62.396 63.200 -0.503 0.000 0.928 36 S HN 0.665 nan 8.310 nan 0.000 0.433 37 N N 0.538 119.103 118.700 -0.225 0.000 2.581 37 N HA 0.050 4.791 4.740 0.002 0.000 0.230 37 N C 0.655 176.080 175.510 -0.142 0.000 1.310 37 N CA 0.413 53.368 53.050 -0.157 0.000 0.886 37 N CB -0.830 37.570 38.487 -0.144 0.000 1.205 37 N HN 0.453 nan 8.380 nan 0.000 0.488 38 C N -0.728 118.478 119.300 -0.156 0.000 2.854 38 C HA 0.252 4.713 4.460 0.002 0.000 0.524 38 C C 1.606 176.557 174.990 -0.065 0.000 1.332 38 C CA -0.275 58.665 59.018 -0.131 0.000 2.553 38 C CB 0.328 27.938 27.740 -0.216 0.000 3.360 38 C HN 0.367 nan 8.230 nan 0.000 0.541 39 K N 1.730 122.084 120.400 -0.077 0.000 2.410 39 K HA 0.153 4.474 4.320 0.002 0.000 0.200 39 K C -0.531 176.064 176.600 -0.008 0.000 1.023 39 K CA 0.572 56.842 56.287 -0.030 0.000 1.149 39 K CB 0.175 32.644 32.500 -0.052 0.000 0.859 39 K HN 0.591 nan 8.250 nan 0.000 0.514 40 T N -0.553 113.986 114.554 -0.025 0.000 3.566 40 T HA 0.235 4.587 4.350 0.002 0.000 0.330 40 T C -0.152 174.526 174.700 -0.037 0.000 0.877 40 T CA -0.763 61.324 62.100 -0.022 0.000 1.030 40 T CB 1.086 69.922 68.868 -0.053 0.000 1.033 40 T HN 0.030 nan 8.240 nan 0.000 0.463 41 E N 1.032 121.199 120.200 -0.056 0.000 2.641 41 E HA 0.140 4.491 4.350 0.002 0.000 0.224 41 E C 0.580 177.164 176.600 -0.027 0.000 0.951 41 E CA -0.420 55.952 56.400 -0.048 0.000 1.102 41 E CB 1.138 30.719 29.700 -0.199 0.000 1.091 41 E HN 0.265 nan 8.360 nan 0.000 0.507 42 R N 1.830 122.302 120.500 -0.048 0.000 2.472 42 R HA 0.074 4.415 4.340 0.002 0.000 0.294 42 R C -0.802 175.495 176.300 -0.006 0.000 1.243 42 R CA -0.084 56.007 56.100 -0.016 0.000 1.023 42 R CB 0.198 30.495 30.300 -0.004 0.000 1.157 42 R HN -0.053 nan 8.270 nan 0.000 0.530 43 E N 0.947 121.143 120.200 -0.007 0.000 2.236 43 E HA -0.287 4.064 4.350 0.002 0.000 0.228 43 E C 0.783 177.368 176.600 -0.024 0.000 1.493 43 E CA 1.351 57.742 56.400 -0.016 0.000 0.703 43 E CB -1.921 27.769 29.700 -0.016 0.000 1.149 43 E HN 0.683 nan 8.360 nan 0.000 0.362 44 C N -3.375 115.913 119.300 -0.021 0.000 2.693 44 C HA 0.371 4.832 4.460 0.002 0.000 0.286 44 C C 1.979 176.941 174.990 -0.047 0.000 1.277 44 C CA -0.356 58.648 59.018 -0.023 0.000 1.705 44 C CB -0.945 26.797 27.740 0.002 0.000 1.879 44 C HN 0.328 nan 8.230 nan 0.000 0.607 45 V N 2.058 121.935 119.914 -0.060 0.000 2.469 45 V HA -0.224 3.897 4.120 0.002 0.000 0.251 45 V C 2.766 178.781 176.094 -0.131 0.000 1.064 45 V CA 2.759 65.001 62.300 -0.097 0.000 1.066 45 V CB -1.376 30.388 31.823 -0.098 0.000 0.667 45 V HN 0.679 nan 8.190 nan 0.000 0.461 46 T N -0.077 114.413 114.554 -0.106 0.000 2.607 46 T HA -0.257 4.094 4.350 0.002 0.000 0.267 46 T C 1.773 176.394 174.700 -0.132 0.000 1.049 46 T CA 2.088 64.116 62.100 -0.121 0.000 1.162 46 T CB -0.281 68.540 68.868 -0.078 0.000 0.863 46 T HN 0.650 nan 8.240 nan 0.000 0.424 47 E N 0.607 120.753 120.200 -0.089 0.000 2.013 47 E HA -0.128 4.223 4.350 0.002 0.000 0.202 47 E C 2.280 178.830 176.600 -0.082 0.000 1.018 47 E CA 0.940 57.296 56.400 -0.073 0.000 0.834 47 E CB -0.390 29.286 29.700 -0.040 0.000 0.770 47 E HN 0.168 nan 8.360 nan 0.000 0.459 48 L N 1.157 122.335 121.223 -0.075 0.000 2.081 48 L HA -0.207 4.135 4.340 0.002 0.000 0.212 48 L C 2.237 179.043 176.870 -0.106 0.000 1.080 48 L CA 1.574 56.372 54.840 -0.070 0.000 0.754 48 L CB -0.545 41.475 42.059 -0.065 0.000 0.893 48 L HN 0.271 nan 8.230 nan 0.000 0.433 49 I N -0.538 119.914 120.570 -0.198 0.000 2.286 49 I HA -0.304 3.867 4.170 0.002 0.000 0.245 49 I C 2.508 178.517 176.117 -0.180 0.000 1.104 49 I CA 0.905 62.003 61.300 -0.337 0.000 1.397 49 I CB -0.136 37.507 38.000 -0.595 0.000 1.072 49 I HN 0.234 nan 8.210 nan 0.000 0.417 50 K N 0.402 120.678 120.400 -0.207 0.000 2.147 50 K HA -0.156 4.165 4.320 0.002 0.000 0.205 50 K C 1.949 178.477 176.600 -0.120 0.000 1.049 50 K CA 1.566 57.687 56.287 -0.278 0.000 0.936 50 K CB 0.031 32.308 32.500 -0.371 0.000 0.722 50 K HN 0.187 nan 8.250 nan 0.000 0.446 51 T N 0.973 115.496 114.554 -0.052 0.000 2.777 51 T HA -0.023 4.328 4.350 0.002 0.000 0.266 51 T C 0.933 175.670 174.700 0.063 0.000 1.040 51 T CA 0.947 63.056 62.100 0.015 0.000 1.141 51 T CB -0.149 68.727 68.868 0.014 0.000 0.868 51 T HN 0.413 nan 8.240 nan 0.000 0.444 52 A N 0.745 123.614 122.820 0.081 0.000 2.256 52 A HA 0.381 4.703 4.320 0.002 0.000 0.276 52 A C 0.906 178.603 177.584 0.188 0.000 1.259 52 A CA -0.335 51.805 52.037 0.171 0.000 0.813 52 A CB 0.035 19.206 19.000 0.284 0.000 1.200 52 A HN 0.369 nan 8.150 nan 0.000 0.506 53 E N -2.099 118.225 120.200 0.206 0.000 3.170 53 E HA -0.220 4.131 4.350 0.002 0.000 0.284 53 E C 0.727 177.501 176.600 0.290 0.000 0.967 53 E CA 1.313 57.821 56.400 0.179 0.000 0.919 53 E CB -1.328 28.357 29.700 -0.026 0.000 1.469 53 E HN 0.676 nan 8.360 nan 0.000 0.444 54 K N 1.267 121.795 120.400 0.213 0.000 2.439 54 K HA 0.006 4.327 4.320 0.002 0.000 0.197 54 K C 0.750 177.464 176.600 0.189 0.000 1.041 54 K CA 1.103 57.508 56.287 0.197 0.000 0.970 54 K CB -0.073 32.511 32.500 0.139 0.000 0.773 54 K HN 0.162 nan 8.250 nan 0.000 0.479 55 S N -0.171 115.648 115.700 0.198 0.000 3.811 55 S HA 0.501 4.973 4.470 0.002 0.000 0.205 55 S C 0.574 175.268 174.600 0.155 0.000 1.445 55 S CA -0.196 58.095 58.200 0.151 0.000 1.097 55 S CB -0.641 62.636 63.200 0.128 0.000 1.350 55 S HN 0.512 nan 8.310 nan 0.000 0.471 56 G N 0.445 109.336 108.800 0.152 0.000 2.396 56 G HA2 0.174 4.135 3.960 0.002 0.000 0.254 56 G HA3 0.174 4.135 3.960 0.002 0.000 0.254 56 G C -0.899 174.123 174.900 0.203 0.000 1.248 56 G CA -0.588 44.536 45.100 0.039 0.000 1.033 56 G HN 0.814 nan 8.290 nan 0.000 0.502 57 Y N -1.830 118.525 120.300 0.091 0.000 2.518 57 Y HA 0.042 4.594 4.550 0.002 0.000 0.022 57 Y C 1.132 177.020 175.900 -0.020 0.000 1.713 57 Y CA 1.820 59.990 58.100 0.116 0.000 1.411 57 Y CB -0.711 37.951 38.460 0.337 0.000 2.057 57 Y HN 1.524 nan 8.280 nan 0.000 0.256 58 R N 0.821 121.206 120.500 -0.192 0.000 4.750 58 R HA 0.067 4.408 4.340 0.002 0.000 0.036 58 R C 1.373 177.276 176.300 -0.662 0.000 0.797 58 R CA 0.962 56.759 56.100 -0.505 0.000 2.150 58 R CB -0.841 29.355 30.300 -0.173 0.000 1.192 58 R HN 0.771 nan 8.270 nan 0.000 0.453 59 N N 0.753 119.260 118.700 -0.322 0.000 2.209 59 N HA -0.410 4.331 4.740 0.002 0.000 0.153 59 N C 1.278 176.659 175.510 -0.215 0.000 0.326 59 N CA 3.219 56.127 53.050 -0.237 0.000 1.500 59 N CB -1.317 37.044 38.487 -0.209 0.000 1.300 59 N HN 0.493 nan 8.380 nan 0.000 0.409 60 I N 1.215 121.650 120.570 -0.224 0.000 4.792 60 I HA -0.447 3.724 4.170 0.002 0.000 0.050 60 I C 1.807 177.892 176.117 -0.053 0.000 0.633 60 I CA 3.536 64.782 61.300 -0.090 0.000 0.487 60 I CB -1.105 36.864 38.000 -0.051 0.000 0.488 60 I HN 0.760 nan 8.210 nan 0.000 0.159 61 E N -0.518 119.650 120.200 -0.054 0.000 2.290 61 E HA 0.101 4.453 4.350 0.002 0.000 0.199 61 E C 0.539 177.110 176.600 -0.048 0.000 0.912 61 E CA 0.703 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 0.688 nan 8.360 nan 0.000 0.487 62 D N 1.706 122.068 120.400 -0.064 0.000 2.662 62 D HA 0.068 4.709 4.640 0.002 0.000 0.228 62 D C -0.696 175.560 176.300 -0.072 0.000 1.090 62 D CA 0.308 54.271 54.000 -0.062 0.000 1.118 62 D CB -0.583 40.178 40.800 -0.066 0.000 1.129 62 D HN -0.004 nan 8.370 nan 0.000 0.472 63 I N 1.318 121.850 120.570 -0.064 0.000 2.371 63 I HA 0.171 4.342 4.170 0.002 0.000 0.282 63 I C 0.447 176.531 176.117 -0.055 0.000 1.031 63 I CA -0.029 61.229 61.300 -0.069 0.000 1.180 63 I CB 1.090 39.047 38.000 -0.071 0.000 1.336 63 I HN 0.217 nan 8.210 nan 0.000 0.467 64 L N 5.357 126.548 121.223 -0.054 0.000 3.298 64 L HA 0.468 4.809 4.340 0.002 0.000 0.296 64 L C 1.459 178.302 176.870 -0.045 0.000 1.237 64 L CA 0.259 55.073 54.840 -0.044 0.000 1.038 64 L CB 0.239 42.275 42.059 -0.038 0.000 1.423 64 L HN 0.749 nan 8.230 nan 0.000 0.605 65 A N 0.406 123.194 122.820 -0.054 0.000 1.693 65 A HA -0.308 4.013 4.320 0.002 0.000 0.227 65 A C 1.620 179.175 177.584 -0.050 0.000 0.457 65 A CA 2.100 54.105 52.037 -0.053 0.000 1.106 65 A CB -1.041 17.932 19.000 -0.045 0.000 1.453 65 A HN 0.275 nan 8.150 nan 0.000 0.714 66 K N 0.041 120.415 120.400 -0.043 0.000 2.358 66 K HA 0.303 4.625 4.320 0.002 0.000 0.200 66 K C 1.764 178.341 176.600 -0.038 0.000 1.030 66 K CA 0.915 57.179 56.287 -0.038 0.000 1.097 66 K CB -0.225 32.256 32.500 -0.032 0.000 0.862 66 K HN 0.730 nan 8.250 nan 0.000 0.534 67 G N 1.715 110.490 108.800 -0.042 0.000 2.462 67 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 67 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 67 G C 1.037 175.911 174.900 -0.043 0.000 1.121 67 G CA 0.804 45.879 45.100 -0.041 0.000 0.758 67 G HN 0.219 nan 8.290 nan 0.000 0.559 68 E N -0.487 119.682 120.200 -0.051 0.000 2.753 68 E HA 0.060 4.411 4.350 0.002 0.000 0.218 68 E C 0.428 176.996 176.600 -0.053 0.000 0.956 68 E CA 0.697 57.065 56.400 -0.053 0.000 1.244 68 E CB 0.018 29.678 29.700 -0.067 0.000 1.114 68 E HN 0.420 nan 8.360 nan 0.000 0.530 69 T N 0.309 114.834 114.554 -0.049 0.000 3.110 69 T HA -0.242 4.109 4.350 0.002 0.000 0.445 69 T C 0.308 174.978 174.700 -0.051 0.000 0.772 69 T CA -0.069 62.004 62.100 -0.045 0.000 2.271 69 T CB -1.583 67.263 68.868 -0.038 0.000 1.657 69 T HN 0.188 nan 8.240 nan 0.000 0.594 70 L N 1.559 122.746 121.223 -0.059 0.000 2.825 70 L HA 0.360 4.701 4.340 0.002 0.000 0.278 70 L C 0.427 177.266 176.870 -0.051 0.000 1.125 70 L CA 1.571 56.373 54.840 -0.063 0.000 1.023 70 L CB -0.448 41.565 42.059 -0.076 0.000 1.377 70 L HN 0.882 nan 8.230 nan 0.000 0.471 71 K N 2.309 122.681 120.400 -0.047 0.000 2.491 71 K HA 0.242 4.563 4.320 0.002 0.000 0.275 71 K C -0.969 175.608 176.600 -0.039 0.000 0.982 71 K CA -0.574 55.689 56.287 -0.040 0.000 0.794 71 K CB 0.645 33.123 32.500 -0.036 0.000 1.488 71 K HN 0.529 nan 8.250 nan 0.000 0.360 72 E N 0.497 120.676 120.200 -0.035 0.000 2.892 72 E HA 0.059 4.410 4.350 0.002 0.000 0.273 72 E C 0.517 177.094 176.600 -0.039 0.000 0.921 72 E CA 1.038 57.417 56.400 -0.035 0.000 0.968 72 E CB -0.380 29.302 29.700 -0.031 0.000 0.941 72 E HN 0.781 nan 8.360 nan 0.000 0.492 73 G N 2.634 111.411 108.800 -0.040 0.000 2.186 73 G HA2 -0.290 3.672 3.960 0.002 0.000 0.266 73 G HA3 -0.290 3.672 3.960 0.002 0.000 0.266 73 G C -0.248 174.610 174.900 -0.070 0.000 0.982 73 G CA 0.474 45.545 45.100 -0.049 0.000 0.670 73 G HN 0.741 nan 8.290 nan 0.000 0.533 74 D N 0.645 121.005 120.400 -0.067 0.000 2.304 74 D HA 0.483 5.124 4.640 0.002 0.000 0.247 74 D C 0.628 176.857 176.300 -0.117 0.000 1.089 74 D CA 0.338 54.282 54.000 -0.092 0.000 0.910 74 D CB 0.947 41.703 40.800 -0.073 0.000 1.199 74 D HN 0.639 nan 8.370 nan 0.000 0.426 75 K N -0.524 119.743 120.400 -0.221 0.000 2.541 75 K HA 0.579 4.901 4.320 0.002 0.000 0.250 75 K C -0.876 175.569 176.600 -0.258 0.000 0.950 75 K CA -0.908 55.148 56.287 -0.385 0.000 0.805 75 K CB 1.795 33.670 32.500 -1.042 0.000 1.166 75 K HN 0.199 nan 8.250 nan 0.000 0.430 76 V N -0.514 119.491 119.914 0.152 0.000 3.130 76 V HA 0.720 4.841 4.120 0.002 0.000 0.310 76 V C -1.367 175.044 176.094 0.529 0.000 1.158 76 V CA -0.989 61.453 62.300 0.237 0.000 1.029 76 V CB 1.256 33.073 31.823 -0.010 0.000 1.057 76 V HN 0.876 nan 8.190 nan 0.000 0.436 77 Y N 0.395 120.901 120.300 0.343 0.000 2.570 77 Y HA 0.996 5.548 4.550 0.002 0.000 0.345 77 Y C -0.435 175.575 175.900 0.183 0.000 1.014 77 Y CA -1.482 56.782 58.100 0.274 0.000 1.063 77 Y CB 1.714 40.275 38.460 0.169 0.000 1.272 77 Y HN 1.206 nan 8.280 nan 0.000 0.477 78 A N 2.990 126.113 122.820 0.505 0.000 2.353 78 A HA 0.447 4.768 4.320 0.002 0.000 0.299 78 A C -1.451 176.321 177.584 0.313 0.000 1.089 78 A CA -0.845 51.392 52.037 0.333 0.000 0.736 78 A CB 0.829 19.967 19.000 0.230 0.000 1.195 78 A HN 0.782 nan 8.150 nan 0.000 0.447 79 N N 2.019 120.888 118.700 0.281 0.000 2.455 79 N HA 0.114 4.855 4.740 0.002 0.000 0.280 79 N C -0.854 174.726 175.510 0.116 0.000 1.055 79 N CA -0.050 53.102 53.050 0.170 0.000 0.961 79 N CB 0.998 39.580 38.487 0.159 0.000 1.121 79 N HN 0.784 nan 8.380 nan 0.000 0.476 80 N N 2.635 121.387 118.700 0.087 0.000 2.699 80 N HA 0.099 4.840 4.740 0.002 0.000 0.232 80 N C -0.254 175.284 175.510 0.046 0.000 1.027 80 N CA -0.392 52.701 53.050 0.071 0.000 0.920 80 N CB 0.249 38.781 38.487 0.075 0.000 1.148 80 N HN 0.454 nan 8.380 nan 0.000 0.509 81 R N 2.993 123.519 120.500 0.042 0.000 3.591 81 R HA -0.238 4.103 4.340 0.002 0.000 0.268 81 R C 0.966 177.275 176.300 0.016 0.000 1.102 81 R CA 1.223 57.339 56.100 0.026 0.000 0.732 81 R CB -1.916 28.395 30.300 0.018 0.000 1.117 81 R HN 0.968 nan 8.270 nan 0.000 0.472 82 G N -1.568 107.244 108.800 0.020 0.000 2.257 82 G HA2 -0.422 3.539 3.960 0.002 0.000 0.267 82 G HA3 -0.422 3.539 3.960 0.002 0.000 0.267 82 G C 0.900 175.797 174.900 -0.006 0.000 0.984 82 G CA 0.657 45.759 45.100 0.004 0.000 0.626 82 G HN 0.412 nan 8.290 nan 0.000 0.540 83 K N 0.783 121.183 120.400 0.000 0.000 2.314 83 K HA 0.265 4.586 4.320 0.002 0.000 0.198 83 K C 1.357 177.960 176.600 0.004 0.000 1.045 83 K CA 1.059 57.343 56.287 -0.005 0.000 0.988 83 K CB 0.411 32.907 32.500 -0.006 0.000 0.783 83 K HN 0.695 nan 8.250 nan 0.000 0.484 84 G N 0.933 109.743 108.800 0.017 0.000 2.605 84 G HA2 0.584 4.545 3.960 0.002 0.000 0.296 84 G HA3 0.584 4.545 3.960 0.002 0.000 0.296 84 G C -1.876 173.045 174.900 0.035 0.000 1.304 84 G CA -0.432 44.685 45.100 0.028 0.000 0.941 84 G HN 0.024 nan 8.290 nan 0.000 0.475 85 L N 0.567 121.813 121.223 0.038 0.000 2.482 85 L HA 0.841 5.182 4.340 0.002 0.000 0.263 85 L C -1.503 175.418 176.870 0.087 0.000 0.957 85 L CA -0.911 53.959 54.840 0.050 0.000 0.836 85 L CB 2.011 44.056 42.059 -0.024 0.000 1.324 85 L HN 0.643 nan 8.230 nan 0.000 0.406 86 I N 4.810 125.473 120.570 0.156 0.000 2.571 86 I HA 0.552 4.723 4.170 0.002 0.000 0.289 86 I C -1.493 174.774 176.117 0.250 0.000 1.115 86 I CA -0.544 60.858 61.300 0.170 0.000 1.045 86 I CB 1.659 39.798 38.000 0.232 0.000 1.238 86 I HN 0.732 nan 8.210 nan 0.000 0.424 87 M N 7.016 126.699 119.600 0.138 0.000 2.456 87 M HA 0.515 4.996 4.480 0.002 0.000 0.324 87 M C -1.390 175.006 176.300 0.161 0.000 1.124 87 M CA -0.447 54.999 55.300 0.244 0.000 0.959 87 M CB 2.080 34.716 32.600 0.059 0.000 1.692 87 M HN 0.379 nan 8.290 nan 0.000 0.444 88 F N 1.945 122.078 119.950 0.304 0.000 2.575 88 F HA 0.767 5.295 4.527 0.002 0.000 0.330 88 F C -0.614 175.326 175.800 0.233 0.000 1.056 88 F CA -0.992 57.149 58.000 0.234 0.000 0.964 88 F CB 1.835 40.933 39.000 0.163 0.000 1.258 88 F HN 0.394 nan 8.300 nan 0.000 0.484 89 L N 3.076 124.492 121.223 0.322 0.000 2.666 89 L HA 0.502 4.843 4.340 0.002 0.000 0.258 89 L C -1.378 175.553 176.870 0.101 0.000 0.991 89 L CA -0.229 54.706 54.840 0.158 0.000 0.916 89 L CB 0.328 42.462 42.059 0.125 0.000 1.199 89 L HN 0.372 nan 8.230 nan 0.000 0.439 90 I N 3.209 123.820 120.570 0.068 0.000 2.752 90 I HA 0.526 4.697 4.170 0.002 0.000 0.287 90 I C 1.313 177.420 176.117 -0.018 0.000 1.188 90 I CA 0.996 62.308 61.300 0.020 0.000 1.427 90 I CB 0.627 38.625 38.000 -0.003 0.000 1.365 90 I HN 0.700 nan 8.210 nan 0.000 0.585 91 G N 3.855 112.627 108.800 -0.046 0.000 2.788 91 G HA2 0.457 4.419 3.960 0.002 0.000 0.293 91 G HA3 0.457 4.419 3.960 0.002 0.000 0.293 91 G C 0.308 175.173 174.900 -0.059 0.000 1.305 91 G CA -0.680 44.387 45.100 -0.055 0.000 1.005 91 G HN 0.547 nan 8.290 nan 0.000 0.496 92 K N -0.072 120.296 120.400 -0.054 0.000 1.988 92 K HA -0.100 4.221 4.320 0.002 0.000 0.221 92 K C 0.905 177.474 176.600 -0.053 0.000 1.053 92 K CA 1.401 57.660 56.287 -0.046 0.000 0.959 92 K CB -0.283 32.192 32.500 -0.041 0.000 0.728 92 K HN 0.560 nan 8.250 nan 0.000 0.447 93 E N 1.900 122.059 120.200 -0.069 0.000 2.461 93 E HA -0.027 4.325 4.350 0.002 0.000 0.263 93 E C -2.228 174.320 176.600 -0.088 0.000 1.143 93 E CA -1.157 55.196 56.400 -0.078 0.000 0.994 93 E CB -0.069 29.562 29.700 -0.115 0.000 0.973 93 E HN 0.189 nan 8.360 nan 0.000 0.457 94 P HA 0.017 nan 4.420 nan 0.000 0.277 94 P C 0.699 177.926 177.300 -0.122 0.000 1.240 94 P CA -0.406 62.679 63.100 -0.024 0.000 0.798 94 P CB 0.801 32.580 31.700 0.132 0.000 0.979 95 L N 1.874 123.026 121.223 -0.119 0.000 2.013 95 L HA -0.220 4.122 4.340 0.002 0.000 0.212 95 L C 2.647 179.418 176.870 -0.165 0.000 1.073 95 L CA 2.264 56.944 54.840 -0.267 0.000 0.753 95 L CB -2.535 39.474 42.059 -0.082 0.000 0.890 95 L HN 0.533 nan 8.230 nan 0.000 0.432 96 Y N 0.989 121.250 120.300 -0.064 0.000 2.348 96 Y HA -0.290 4.261 4.550 0.002 0.000 0.285 96 Y C 2.299 178.196 175.900 -0.004 0.000 1.173 96 Y CA 1.801 59.902 58.100 0.001 0.000 1.263 96 Y CB -1.127 37.333 38.460 0.000 0.000 0.974 96 Y HN 0.132 nan 8.280 nan 0.000 0.547 97 T N -0.086 114.086 114.554 -0.637 0.000 2.668 97 T HA 0.305 4.656 4.350 0.002 0.000 0.262 97 T C 1.008 175.518 174.700 -0.316 0.000 1.045 97 T CA 1.480 63.200 62.100 -0.632 0.000 1.152 97 T CB -0.852 67.762 68.868 -0.423 0.000 0.864 97 T HN 0.713 nan 8.240 nan 0.000 0.419 98 G N -0.597 108.040 108.800 -0.273 0.000 2.323 98 G HA2 0.472 4.433 3.960 0.002 0.000 0.291 98 G HA3 0.472 4.433 3.960 0.002 0.000 0.291 98 G C -2.119 172.640 174.900 -0.234 0.000 1.278 98 G CA -1.002 44.050 45.100 -0.081 0.000 0.860 98 G HN 0.160 nan 8.290 nan 0.000 0.504 99 F N -0.564 119.365 119.950 -0.036 0.000 2.664 99 F HA 0.739 5.267 4.527 0.002 0.000 0.317 99 F C -0.106 175.667 175.800 -0.046 0.000 1.108 99 F CA -0.947 57.039 58.000 -0.024 0.000 0.957 99 F CB 2.545 41.557 39.000 0.019 0.000 1.365 99 F HN 0.046 nan 8.300 nan 0.000 0.475 100 K N 2.930 123.427 120.400 0.161 0.000 2.592 100 K HA 0.477 4.798 4.320 0.002 0.000 0.212 100 K C -1.019 175.667 176.600 0.144 0.000 1.013 100 K CA -0.014 56.293 56.287 0.033 0.000 1.034 100 K CB 1.009 33.416 32.500 -0.155 0.000 1.292 100 K HN 0.512 nan 8.250 nan 0.000 0.521 101 I N 2.861 123.547 120.570 0.193 0.000 2.440 101 I HA 0.373 4.545 4.170 0.002 0.000 0.294 101 I C 0.149 176.318 176.117 0.087 0.000 0.995 101 I CA -0.891 60.477 61.300 0.114 0.000 1.306 101 I CB 1.000 39.029 38.000 0.047 0.000 1.407 101 I HN 0.164 nan 8.210 nan 0.000 0.501 102 L N 4.766 125.975 121.223 -0.023 0.000 2.376 102 L HA 0.619 4.961 4.340 0.002 0.000 0.275 102 L C 0.059 176.835 176.870 -0.157 0.000 0.987 102 L CA -0.393 54.358 54.840 -0.149 0.000 0.828 102 L CB 1.845 43.780 42.059 -0.207 0.000 1.249 102 L HN 0.727 nan 8.230 nan 0.000 0.409 103 G N 2.176 110.866 108.800 -0.184 0.000 2.481 103 G HA2 0.888 4.849 3.960 0.002 0.000 0.315 103 G HA3 0.888 4.849 3.960 0.002 0.000 0.315 103 G C -1.407 173.412 174.900 -0.135 0.000 1.231 103 G CA -0.418 44.594 45.100 -0.147 0.000 0.968 103 G HN 0.773 nan 8.290 nan 0.000 0.482 104 A N 0.729 123.493 122.820 -0.093 0.000 2.590 104 A HA 0.645 4.966 4.320 0.002 0.000 0.296 104 A C -1.001 176.554 177.584 -0.048 0.000 1.050 104 A CA -0.823 51.159 52.037 -0.091 0.000 0.697 104 A CB 0.683 19.615 19.000 -0.114 0.000 1.277 104 A HN 1.734 nan 8.150 nan 0.000 0.411 105 H N -0.228 118.817 119.070 -0.041 0.000 2.467 105 H HA 0.694 5.252 4.556 0.002 0.000 0.331 105 H C 0.506 175.819 175.328 -0.025 0.000 1.120 105 H CA -0.325 55.703 56.048 -0.032 0.000 1.270 105 H CB 0.614 30.359 29.762 -0.028 0.000 1.466 105 H HN 0.677 nan 8.280 nan 0.000 0.504 106 I N -1.103 119.506 120.570 0.064 0.000 3.860 106 I HA 0.141 4.312 4.170 0.002 0.000 0.319 106 I C -0.314 175.849 176.117 0.077 0.000 1.279 106 I CA -0.500 60.803 61.300 0.004 0.000 1.220 106 I CB -0.107 37.880 38.000 -0.021 0.000 1.027 106 I HN 0.490 nan 8.210 nan 0.000 0.428 107 D N 1.646 122.171 120.400 0.209 0.000 2.329 107 D HA 0.390 5.031 4.640 0.002 0.000 0.246 107 D C -0.415 176.011 176.300 0.211 0.000 1.111 107 D CA -0.192 53.921 54.000 0.188 0.000 0.941 107 D CB 1.748 42.669 40.800 0.203 0.000 1.169 107 D HN 0.064 nan 8.370 nan 0.000 0.441 108 S N -0.032 115.761 115.700 0.156 0.000 2.541 108 S HA 0.476 4.947 4.470 0.002 0.000 0.271 108 S C -2.753 171.913 174.600 0.111 0.000 1.133 108 S CA -1.083 57.144 58.200 0.045 0.000 0.876 108 S CB 2.109 65.215 63.200 -0.157 0.000 1.105 108 S HN 0.468 nan 8.310 nan 0.000 0.470 109 P HA 0.268 nan 4.420 nan 0.000 0.265 109 P C -0.747 176.661 177.300 0.180 0.000 1.187 109 P CA 0.022 63.072 63.100 -0.084 0.000 0.766 109 P CB 0.213 31.704 31.700 -0.347 0.000 0.820 110 R N 1.359 121.896 120.500 0.061 0.000 2.789 110 R HA 0.560 4.902 4.340 0.002 0.000 0.279 110 R C -1.164 175.009 176.300 -0.213 0.000 1.010 110 R CA -0.986 55.063 56.100 -0.084 0.000 0.855 110 R CB -0.102 30.329 30.300 0.218 0.000 1.312 110 R HN 0.190 nan 8.270 nan 0.000 0.479 111 L N 0.618 121.692 121.223 -0.248 0.000 2.375 111 L HA 0.737 5.078 4.340 0.002 0.000 0.268 111 L C -0.852 176.008 176.870 -0.017 0.000 1.058 111 L CA -0.773 54.003 54.840 -0.107 0.000 0.803 111 L CB 1.345 43.361 42.059 -0.072 0.000 1.212 111 L HN 0.875 nan 8.230 nan 0.000 0.451 112 D N 0.774 121.178 120.400 0.007 0.000 2.726 112 D HA 0.244 4.885 4.640 0.002 0.000 0.203 112 D C -0.689 175.605 176.300 -0.010 0.000 1.297 112 D CA -0.620 53.370 54.000 -0.016 0.000 0.863 112 D CB 0.493 41.259 40.800 -0.058 0.000 1.669 112 D HN 0.298 nan 8.370 nan 0.000 0.561 113 L N 1.236 122.438 121.223 -0.034 0.000 2.667 113 L HA -0.078 4.263 4.340 0.002 0.000 0.296 113 L C 1.453 178.295 176.870 -0.048 0.000 1.252 113 L CA 0.380 55.186 54.840 -0.057 0.000 0.891 113 L CB -0.072 41.920 42.059 -0.110 0.000 1.141 113 L HN 0.290 nan 8.230 nan 0.000 0.501 114 K N 2.036 122.409 120.400 -0.044 0.000 2.462 114 K HA 0.044 4.365 4.320 0.002 0.000 0.257 114 K C 1.107 177.677 176.600 -0.049 0.000 1.062 114 K CA -0.625 55.638 56.287 -0.040 0.000 0.923 114 K CB 0.247 32.735 32.500 -0.019 0.000 1.210 114 K HN 0.549 nan 8.250 nan 0.000 0.502 115 Q N 0.652 120.431 119.800 -0.035 0.000 2.172 115 Q HA -0.055 4.286 4.340 0.002 0.000 0.200 115 Q C -0.052 175.955 176.000 0.012 0.000 0.964 115 Q CA 1.105 56.906 55.803 -0.004 0.000 0.855 115 Q CB 0.095 28.828 28.738 -0.009 0.000 0.918 115 Q HN 0.423 nan 8.270 nan 0.000 0.444 116 N N 0.446 119.128 118.700 -0.030 0.000 2.723 116 N HA 0.131 4.872 4.740 0.002 0.000 0.290 116 N C -2.047 173.407 175.510 -0.094 0.000 1.882 116 N CA -0.787 52.240 53.050 -0.038 0.000 0.851 116 N CB 1.222 39.709 38.487 -0.000 0.000 1.234 116 N HN 0.096 nan 8.380 nan 0.000 0.491 117 P HA -0.108 nan 4.420 nan 0.000 0.217 117 P C 0.653 177.878 177.300 -0.126 0.000 1.150 117 P CA 0.418 63.400 63.100 -0.198 0.000 0.832 117 P CB 0.751 32.237 31.700 -0.356 0.000 0.787 118 L N 1.381 122.436 121.223 -0.281 0.000 2.361 118 L HA 0.236 4.577 4.340 0.002 0.000 0.278 118 L C -0.328 176.578 176.870 0.060 0.000 1.113 118 L CA -0.598 54.155 54.840 -0.146 0.000 0.849 118 L CB -0.752 41.215 42.059 -0.154 0.000 1.155 118 L HN 0.061 nan 8.230 nan 0.000 0.452 119 Y N 2.104 122.370 120.300 -0.056 0.000 2.638 119 Y HA 0.626 5.177 4.550 0.002 0.000 0.335 119 Y C -1.333 174.565 175.900 -0.002 0.000 1.155 119 Y CA -1.221 56.867 58.100 -0.021 0.000 1.046 119 Y CB 1.074 39.518 38.460 -0.027 0.000 1.303 119 Y HN 0.607 nan 8.280 nan 0.000 0.460 120 E N 2.300 122.528 120.200 0.047 0.000 2.185 120 E HA 0.209 4.560 4.350 0.002 0.000 0.261 120 E C -1.988 174.670 176.600 0.095 0.000 0.879 120 E CA -0.627 55.746 56.400 -0.046 0.000 0.756 120 E CB 1.246 30.950 29.700 0.007 0.000 1.152 120 E HN 0.771 nan 8.360 nan 0.000 0.416 121 D N 3.686 124.118 120.400 0.053 0.000 2.481 121 D HA 0.145 4.786 4.640 0.002 0.000 0.246 121 D C -1.121 175.217 176.300 0.062 0.000 1.109 121 D CA -0.209 53.873 54.000 0.135 0.000 0.845 121 D CB 1.235 42.200 40.800 0.275 0.000 1.160 121 D HN 0.531 nan 8.370 nan 0.000 0.534 122 T N 4.669 119.255 114.554 0.053 0.000 2.781 122 T HA -0.166 4.185 4.350 0.002 0.000 0.476 122 T C 0.326 175.039 174.700 0.021 0.000 0.785 122 T CA 0.831 62.952 62.100 0.035 0.000 2.497 122 T CB -0.775 68.114 68.868 0.035 0.000 1.663 122 T HN 0.764 nan 8.240 nan 0.000 0.547 123 D N -1.375 119.037 120.400 0.019 0.000 4.508 123 D HA -0.263 4.378 4.640 0.002 0.000 0.178 123 D C 1.091 177.392 176.300 0.002 0.000 0.644 123 D CA 1.804 55.812 54.000 0.012 0.000 1.244 123 D CB -1.329 39.478 40.800 0.012 0.000 0.727 123 D HN 0.851 nan 8.370 nan 0.000 0.495 124 L N 0.093 121.313 121.223 -0.005 0.000 2.517 124 L HA 0.376 4.717 4.340 0.002 0.000 0.294 124 L C 0.467 177.299 176.870 -0.065 0.000 1.264 124 L CA 0.270 55.096 54.840 -0.023 0.000 0.839 124 L CB -0.042 42.006 42.059 -0.018 0.000 1.098 124 L HN 0.419 nan 8.230 nan 0.000 0.525 125 A N 2.735 125.500 122.820 -0.092 0.000 2.304 125 A HA 0.749 5.071 4.320 0.002 0.000 0.314 125 A C -0.258 177.164 177.584 -0.269 0.000 1.187 125 A CA -0.711 51.210 52.037 -0.194 0.000 0.810 125 A CB 1.294 20.222 19.000 -0.121 0.000 1.183 125 A HN 0.757 nan 8.150 nan 0.000 0.487 126 M N 0.833 120.092 119.600 -0.568 0.000 2.278 126 M HA 0.659 5.140 4.480 0.002 0.000 0.227 126 M C -0.845 175.187 176.300 -0.448 0.000 1.138 126 M CA -0.507 54.497 55.300 -0.494 0.000 1.014 126 M CB 0.669 32.971 32.600 -0.496 0.000 1.289 126 M HN 0.503 nan 8.290 nan 0.000 0.567 127 L N 1.095 122.215 121.223 -0.172 0.000 2.555 127 L HA 0.344 4.685 4.340 0.002 0.000 0.264 127 L C -1.009 175.910 176.870 0.082 0.000 0.972 127 L CA -0.296 54.504 54.840 -0.065 0.000 0.876 127 L CB 1.352 43.336 42.059 -0.125 0.000 1.216 127 L HN 0.501 nan 8.230 nan 0.000 0.415 128 E N 1.836 122.145 120.200 0.181 0.000 2.437 128 E HA 0.312 4.664 4.350 0.002 0.000 0.263 128 E C 0.124 176.751 176.600 0.045 0.000 1.030 128 E CA 0.327 56.799 56.400 0.119 0.000 0.934 128 E CB 0.728 30.457 29.700 0.048 0.000 0.943 128 E HN 0.664 nan 8.360 nan 0.000 0.444 129 T N -0.956 113.635 114.554 0.062 0.000 2.716 129 T HA 0.449 4.800 4.350 0.002 0.000 0.286 129 T C -0.588 174.194 174.700 0.136 0.000 1.052 129 T CA -0.813 61.330 62.100 0.071 0.000 1.024 129 T CB 2.095 71.002 68.868 0.064 0.000 1.349 129 T HN 0.529 nan 8.240 nan 0.000 0.525 130 H N 1.008 120.093 119.070 0.026 0.000 3.225 130 H HA 0.191 4.749 4.556 0.003 0.000 0.338 130 H C -1.297 174.033 175.328 0.003 0.000 1.433 130 H CA -0.841 55.223 56.048 0.028 0.000 1.648 130 H CB 0.022 29.761 29.762 -0.038 0.000 2.064 130 H HN 0.817 nan 8.280 nan 0.000 0.587 131 Y N 3.275 123.560 120.300 -0.024 0.000 2.861 131 Y HA 0.230 4.782 4.550 0.002 0.000 0.344 131 Y C -1.106 174.845 175.900 0.086 0.000 1.272 131 Y CA -0.233 57.832 58.100 -0.059 0.000 1.502 131 Y CB 0.002 38.360 38.460 -0.171 0.000 1.333 131 Y HN 0.474 nan 8.280 nan 0.000 0.634 132 Y N 2.573 122.772 120.300 -0.169 0.000 2.442 132 Y HA 0.566 5.117 4.550 0.003 0.000 0.344 132 Y C 0.571 176.374 175.900 -0.162 0.000 0.976 132 Y CA -0.708 57.272 58.100 -0.200 0.000 1.040 132 Y CB 1.944 40.324 38.460 -0.133 0.000 1.228 132 Y HN 1.147 nan 8.280 nan 0.000 0.451 133 G N 2.309 110.576 108.800 -0.888 0.000 2.234 133 G HA2 0.031 3.992 3.960 0.002 0.000 0.235 133 G HA3 0.031 3.992 3.960 0.002 0.000 0.235 133 G C 0.712 175.387 174.900 -0.374 0.000 0.997 133 G CA 0.191 44.808 45.100 -0.805 0.000 0.623 133 G HN 2.191 nan 8.290 nan 0.000 0.514 134 G N -0.332 108.376 108.800 -0.154 0.000 2.643 134 G HA2 0.105 4.066 3.960 0.002 0.000 0.280 134 G HA3 0.105 4.066 3.960 0.002 0.000 0.280 134 G C 0.626 175.492 174.900 -0.056 0.000 1.120 134 G CA 0.387 45.497 45.100 0.017 0.000 1.165 134 G HN 1.918 nan 8.290 nan 0.000 0.540 135 I N -1.896 118.582 120.570 -0.154 0.000 3.291 135 I HA 0.360 4.532 4.170 0.002 0.000 0.279 135 I C 2.064 177.972 176.117 -0.349 0.000 1.294 135 I CA 0.373 61.540 61.300 -0.222 0.000 1.428 135 I CB -0.210 37.515 38.000 -0.459 0.000 1.070 135 I HN 0.256 nan 8.210 nan 0.000 0.478 136 K N 1.465 121.553 120.400 -0.519 0.000 4.460 136 K HA -0.308 4.013 4.320 0.002 0.000 0.286 136 K C 0.529 176.734 176.600 -0.658 0.000 0.773 136 K CA 2.368 58.307 56.287 -0.578 0.000 1.065 136 K CB -1.291 31.087 32.500 -0.203 0.000 1.517 136 K HN 0.580 nan 8.250 nan 0.000 0.679 137 K N 1.130 121.332 120.400 -0.331 0.000 2.228 137 K HA 0.032 4.353 4.320 0.002 0.000 0.284 137 K C -0.244 176.282 176.600 -0.123 0.000 1.088 137 K CA 0.005 56.209 56.287 -0.138 0.000 0.941 137 K CB -0.115 32.371 32.500 -0.022 0.000 1.158 137 K HN 0.223 nan 8.250 nan 0.000 0.438 138 Y N 1.219 121.502 120.300 -0.027 0.000 2.497 138 Y HA -0.046 4.504 4.550 0.001 0.000 0.345 138 Y C 0.575 176.554 175.900 0.130 0.000 1.204 138 Y CA -0.064 58.030 58.100 -0.010 0.000 1.265 138 Y CB -0.211 38.176 38.460 -0.122 0.000 1.121 138 Y HN 0.412 nan 8.280 nan 0.000 0.493 139 Q N -0.907 119.051 119.800 0.264 0.000 3.179 139 Q HA 0.019 4.361 4.340 0.002 0.000 0.328 139 Q C -0.193 175.956 176.000 0.249 0.000 1.336 139 Q CA 0.176 56.103 55.803 0.208 0.000 0.939 139 Q CB -0.656 28.156 28.738 0.123 0.000 1.658 139 Q HN 0.540 nan 8.270 nan 0.000 0.486 140 W N -0.543 120.799 121.300 0.069 0.000 2.991 140 W HA 0.196 4.857 4.660 0.001 0.000 0.391 140 W C 0.756 177.321 176.519 0.076 0.000 1.054 140 W CA -0.351 57.036 57.345 0.070 0.000 1.856 140 W CB 0.386 29.883 29.460 0.061 0.000 1.132 140 W HN 0.170 nan 8.180 nan 0.000 0.601 141 V N -2.221 117.835 119.914 0.237 0.000 4.510 141 V HA 0.021 4.143 4.120 0.002 0.000 0.153 141 V C 1.873 178.037 176.094 0.116 0.000 1.194 141 V CA 1.333 63.733 62.300 0.166 0.000 1.217 141 V CB -1.562 30.335 31.823 0.124 0.000 1.157 141 V HN 0.045 nan 8.190 nan 0.000 0.363 142 T N 2.116 116.721 114.554 0.084 0.000 2.850 142 T HA -0.254 4.098 4.350 0.002 0.000 0.232 142 T C 0.873 175.608 174.700 0.058 0.000 1.186 142 T CA 2.551 64.687 62.100 0.061 0.000 1.104 142 T CB -1.232 67.662 68.868 0.043 0.000 0.792 142 T HN 0.915 nan 8.240 nan 0.000 0.505 143 L N 1.876 123.131 121.223 0.054 0.000 2.506 143 L HA 0.301 4.642 4.340 0.002 0.000 0.281 143 L C -2.781 174.132 176.870 0.073 0.000 1.228 143 L CA -1.739 53.136 54.840 0.058 0.000 0.850 143 L CB -1.110 40.991 42.059 0.070 0.000 1.110 143 L HN -0.026 nan 8.230 nan 0.000 0.496 144 P HA 0.279 nan 4.420 nan 0.000 0.267 144 P C -0.716 176.643 177.300 0.099 0.000 1.205 144 P CA -0.035 63.117 63.100 0.087 0.000 0.765 144 P CB 0.751 32.498 31.700 0.078 0.000 0.828 145 L N 2.846 124.150 121.223 0.135 0.000 2.319 145 L HA 0.799 5.140 4.340 0.002 0.000 0.267 145 L C 0.231 177.241 176.870 0.234 0.000 1.011 145 L CA -0.759 54.171 54.840 0.150 0.000 0.818 145 L CB 1.430 43.603 42.059 0.191 0.000 1.316 145 L HN 0.340 nan 8.230 nan 0.000 0.432 146 A N 2.161 125.095 122.820 0.190 0.000 2.413 146 A HA 0.875 5.196 4.320 0.002 0.000 0.307 146 A C -0.904 176.813 177.584 0.221 0.000 1.087 146 A CA -0.489 51.701 52.037 0.256 0.000 0.750 146 A CB 0.996 20.141 19.000 0.241 0.000 1.296 146 A HN 0.564 nan 8.150 nan 0.000 0.423 147 I N 1.650 122.310 120.570 0.150 0.000 2.359 147 I HA 0.463 4.634 4.170 0.002 0.000 0.294 147 I C -0.027 176.124 176.117 0.057 0.000 0.987 147 I CA -0.309 61.019 61.300 0.047 0.000 1.225 147 I CB 1.348 39.246 38.000 -0.170 0.000 1.366 147 I HN 0.782 nan 8.210 nan 0.000 0.466 148 H N 2.706 121.749 119.070 -0.043 0.000 3.436 148 H HA 0.860 5.417 4.556 0.002 0.000 0.312 148 H C 0.404 175.703 175.328 -0.048 0.000 1.675 148 H CA 0.060 56.090 56.048 -0.031 0.000 1.361 148 H CB 1.001 30.749 29.762 -0.024 0.000 1.731 148 H HN 0.788 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 0.103 4.064 3.960 0.002 0.000 0.208 149 G HA3 0.103 4.064 3.960 0.002 0.000 0.208 149 G C -1.303 173.584 174.900 -0.022 0.000 1.308 149 G CA -0.264 44.849 45.100 0.021 0.000 0.924 149 G HN 0.950 nan 8.290 nan 0.000 0.540 150 V N -0.283 119.604 119.914 -0.045 0.000 3.087 150 V HA 0.788 4.909 4.120 0.002 0.000 0.306 150 V C -0.680 175.361 176.094 -0.089 0.000 1.187 150 V CA -0.807 61.454 62.300 -0.066 0.000 0.999 150 V CB 1.856 33.654 31.823 -0.043 0.000 1.049 150 V HN 1.059 nan 8.190 nan 0.000 0.431 151 I N 5.143 125.638 120.570 -0.125 0.000 2.509 151 I HA 0.568 4.739 4.170 0.002 0.000 0.293 151 I C -0.825 175.225 176.117 -0.112 0.000 1.020 151 I CA -1.063 60.148 61.300 -0.148 0.000 1.088 151 I CB 2.108 39.951 38.000 -0.260 0.000 1.267 151 I HN 0.317 nan 8.210 nan 0.000 0.430 152 V N 6.172 126.030 119.914 -0.093 0.000 2.347 152 V HA 0.304 4.425 4.120 0.002 0.000 0.280 152 V C 0.337 176.389 176.094 -0.070 0.000 1.021 152 V CA -0.988 61.272 62.300 -0.067 0.000 0.847 152 V CB 1.215 33.010 31.823 -0.047 0.000 0.990 152 V HN 0.602 nan 8.190 nan 0.000 0.444 153 K N 3.084 123.448 120.400 -0.060 0.000 2.286 153 K HA 0.107 4.428 4.320 0.002 0.000 0.256 153 K C 1.263 177.840 176.600 -0.040 0.000 0.999 153 K CA -0.203 56.052 56.287 -0.054 0.000 0.908 153 K CB 0.951 33.428 32.500 -0.039 0.000 0.981 153 K HN 0.535 nan 8.250 nan 0.000 0.500 154 K N 1.405 121.784 120.400 -0.035 0.000 2.147 154 K HA -0.183 4.138 4.320 0.002 0.000 0.205 154 K C 0.958 177.547 176.600 -0.018 0.000 1.049 154 K CA 2.037 58.309 56.287 -0.024 0.000 0.936 154 K CB 0.020 32.508 32.500 -0.020 0.000 0.722 154 K HN 0.591 nan 8.250 nan 0.000 0.446 155 D N -1.472 118.917 120.400 -0.018 0.000 2.348 155 D HA -0.039 4.602 4.640 0.002 0.000 0.216 155 D C 1.149 177.442 176.300 -0.012 0.000 0.970 155 D CA 1.130 55.123 54.000 -0.013 0.000 0.889 155 D CB 0.063 40.856 40.800 -0.011 0.000 0.912 155 D HN 0.396 nan 8.370 nan 0.000 0.524 156 G N -0.990 107.800 108.800 -0.016 0.000 2.184 156 G HA2 -0.222 3.739 3.960 0.002 0.000 0.206 156 G HA3 -0.222 3.739 3.960 0.002 0.000 0.206 156 G C 0.279 175.170 174.900 -0.015 0.000 0.995 156 G CA 0.073 45.164 45.100 -0.015 0.000 0.651 156 G HN 0.415 nan 8.290 nan 0.000 0.511 157 T N 1.672 116.217 114.554 -0.015 0.000 2.817 157 T HA 0.435 4.786 4.350 0.002 0.000 0.295 157 T C 0.766 175.455 174.700 -0.018 0.000 0.958 157 T CA 0.381 62.474 62.100 -0.012 0.000 1.157 157 T CB 1.041 69.903 68.868 -0.009 0.000 0.898 157 T HN 0.295 nan 8.240 nan 0.000 0.536 158 I N 4.686 125.248 120.570 -0.012 0.000 2.301 158 I HA 0.246 4.417 4.170 0.002 0.000 0.292 158 I C 0.411 176.522 176.117 -0.009 0.000 1.046 158 I CA -0.697 60.593 61.300 -0.017 0.000 1.282 158 I CB 0.814 38.807 38.000 -0.012 0.000 1.409 158 I HN 0.392 nan 8.210 nan 0.000 0.484 159 V N 4.498 124.399 119.914 -0.021 0.000 2.427 159 V HA 0.528 4.649 4.120 0.002 0.000 0.286 159 V C -0.212 175.873 176.094 -0.013 0.000 1.034 159 V CA -0.726 61.579 62.300 0.009 0.000 0.893 159 V CB 1.474 33.310 31.823 0.021 0.000 0.982 159 V HN 0.572 nan 8.190 nan 0.000 0.452 160 N N 3.388 122.109 118.700 0.034 0.000 2.438 160 N HA 0.582 5.324 4.740 0.002 0.000 0.282 160 N C -0.785 174.752 175.510 0.044 0.000 1.037 160 N CA -0.280 52.780 53.050 0.017 0.000 0.942 160 N CB 2.052 40.554 38.487 0.025 0.000 1.136 160 N HN 0.663 nan 8.380 nan 0.000 0.481 161 V N 1.088 120.981 119.914 -0.036 0.000 2.495 161 V HA 0.419 4.540 4.120 0.002 0.000 0.298 161 V C -0.200 175.845 176.094 -0.082 0.000 1.031 161 V CA -0.695 61.578 62.300 -0.045 0.000 0.871 161 V CB 1.756 33.462 31.823 -0.196 0.000 0.988 161 V HN 0.837 nan 8.190 nan 0.000 0.432 162 C N 5.977 125.232 119.300 -0.075 0.000 3.309 162 C HA 0.595 5.056 4.460 0.002 0.000 0.335 162 C C -0.788 174.125 174.990 -0.127 0.000 1.018 162 C CA -0.215 58.641 59.018 -0.269 0.000 1.326 162 C CB -0.389 27.193 27.740 -0.264 0.000 1.752 162 C HN 0.683 nan 8.230 nan 0.000 0.567 163 V N 4.279 124.160 119.914 -0.056 0.000 2.513 163 V HA 0.867 4.989 4.120 0.002 0.000 0.299 163 V C 1.131 177.320 176.094 0.158 0.000 1.035 163 V CA 0.844 63.206 62.300 0.105 0.000 0.889 163 V CB 1.464 33.443 31.823 0.260 0.000 0.988 163 V HN 1.219 nan 8.190 nan 0.000 0.440 164 G N 3.000 111.880 108.800 0.135 0.000 2.179 164 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 164 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 164 G C 0.567 175.522 174.900 0.092 0.000 0.990 164 G CA 0.238 45.417 45.100 0.131 0.000 0.646 164 G HN 0.587 nan 8.290 nan 0.000 0.517 165 E N 0.747 120.983 120.200 0.060 0.000 2.075 165 E HA 0.068 4.420 4.350 0.002 0.000 0.190 165 E C 0.700 177.326 176.600 0.043 0.000 0.969 165 E CA 0.272 56.709 56.400 0.060 0.000 0.815 165 E CB -0.068 29.659 29.700 0.046 0.000 0.776 165 E HN 0.549 nan 8.360 nan 0.000 0.457 166 D N 2.027 122.444 120.400 0.027 0.000 2.399 166 D HA -0.034 4.608 4.640 0.002 0.000 0.241 166 D C 0.485 176.798 176.300 0.022 0.000 1.133 166 D CA 0.131 54.144 54.000 0.021 0.000 0.890 166 D CB 0.771 41.579 40.800 0.012 0.000 1.201 166 D HN -0.027 nan 8.370 nan 0.000 0.432 167 D N 0.960 121.373 120.400 0.021 0.000 2.403 167 D HA -0.110 4.531 4.640 0.002 0.000 0.227 167 D C 0.702 177.007 176.300 0.008 0.000 0.995 167 D CA 0.771 54.781 54.000 0.017 0.000 0.928 167 D CB 0.265 41.076 40.800 0.018 0.000 0.887 167 D HN 0.312 nan 8.370 nan 0.000 0.529 168 N N 0.499 119.202 118.700 0.006 0.000 2.184 168 N HA -0.004 4.737 4.740 0.002 0.000 0.206 168 N C -0.163 175.344 175.510 -0.005 0.000 1.151 168 N CA -0.062 52.987 53.050 -0.002 0.000 0.878 168 N CB 1.088 39.574 38.487 -0.002 0.000 1.014 168 N HN 0.112 nan 8.380 nan 0.000 0.512 169 D N 2.166 122.567 120.400 0.002 0.000 2.264 169 D HA 0.222 4.863 4.640 0.002 0.000 0.249 169 D C -1.789 174.497 176.300 -0.024 0.000 1.070 169 D CA -0.963 53.041 54.000 0.005 0.000 0.912 169 D CB 1.454 42.273 40.800 0.032 0.000 1.193 169 D HN 0.096 nan 8.370 nan 0.000 0.427 170 P HA 0.124 nan 4.420 nan 0.000 0.274 170 P C -0.364 176.784 177.300 -0.255 0.000 1.256 170 P CA -0.401 62.594 63.100 -0.174 0.000 0.795 170 P CB 0.887 32.452 31.700 -0.225 0.000 1.038 171 V N -3.054 116.622 119.914 -0.397 0.000 3.181 171 V HA 0.756 4.878 4.120 0.002 0.000 0.314 171 V C -0.640 175.016 176.094 -0.730 0.000 1.173 171 V CA -0.801 61.299 62.300 -0.334 0.000 1.052 171 V CB 1.347 33.117 31.823 -0.088 0.000 1.123 171 V HN 0.390 nan 8.190 nan 0.000 0.454 172 F N -0.927 119.047 119.950 0.040 0.000 2.675 172 F HA 1.016 5.544 4.527 0.002 0.000 0.324 172 F C 0.587 176.417 175.800 0.050 0.000 1.106 172 F CA 0.010 58.034 58.000 0.041 0.000 0.970 172 F CB 2.184 41.210 39.000 0.043 0.000 1.385 172 F HN 1.089 nan 8.300 nan 0.000 0.489 173 G N -0.349 108.604 108.800 0.255 0.000 2.368 173 G HA2 0.497 4.458 3.960 0.002 0.000 0.293 173 G HA3 0.497 4.458 3.960 0.002 0.000 0.293 173 G C -2.548 172.442 174.900 0.151 0.000 1.467 173 G CA -0.732 44.474 45.100 0.176 0.000 0.804 173 G HN 0.497 nan 8.290 nan 0.000 0.535 174 V N 1.306 121.306 119.914 0.143 0.000 2.427 174 V HA 0.622 4.743 4.120 0.002 0.000 0.286 174 V C 0.919 177.070 176.094 0.096 0.000 1.034 174 V CA -0.171 62.203 62.300 0.123 0.000 0.893 174 V CB 1.175 33.085 31.823 0.144 0.000 0.982 174 V HN 1.148 nan 8.190 nan 0.000 0.452 175 S N 2.903 118.648 115.700 0.076 0.000 2.645 175 S HA 0.643 5.114 4.470 0.002 0.000 0.266 175 S C -0.685 173.947 174.600 0.053 0.000 1.258 175 S CA -0.550 57.685 58.200 0.059 0.000 0.990 175 S CB 1.654 64.884 63.200 0.049 0.000 0.967 175 S HN 0.822 nan 8.310 nan 0.000 0.556 176 D N -0.535 119.891 120.400 0.043 0.000 2.931 176 D HA 0.316 4.957 4.640 0.002 0.000 0.215 176 D C -0.329 175.988 176.300 0.027 0.000 1.297 176 D CA -0.611 53.410 54.000 0.034 0.000 0.892 176 D CB 0.836 41.659 40.800 0.038 0.000 1.642 176 D HN 0.663 nan 8.370 nan 0.000 0.560 177 I N 2.357 122.940 120.570 0.023 0.000 3.017 177 I HA -0.030 4.141 4.170 0.002 0.000 0.310 177 I C 1.022 177.150 176.117 0.017 0.000 1.220 177 I CA -0.110 61.203 61.300 0.023 0.000 1.450 177 I CB -0.175 37.836 38.000 0.018 0.000 1.317 177 I HN 0.340 nan 8.210 nan 0.000 0.570 178 L N 4.970 126.211 121.223 0.030 0.000 2.439 178 L HA 0.205 4.546 4.340 0.002 0.000 0.269 178 L C 1.480 178.328 176.870 -0.035 0.000 1.179 178 L CA -0.910 53.938 54.840 0.015 0.000 0.828 178 L CB 0.791 42.910 42.059 0.100 0.000 1.106 178 L HN 0.669 nan 8.230 nan 0.000 0.467 179 V N -0.834 118.995 119.914 -0.143 0.000 2.453 179 V HA -0.268 3.853 4.120 0.002 0.000 0.252 179 V C 2.248 178.252 176.094 -0.151 0.000 1.068 179 V CA 1.772 63.971 62.300 -0.169 0.000 1.070 179 V CB -1.479 30.202 31.823 -0.237 0.000 0.664 179 V HN 0.979 nan 8.190 nan 0.000 0.461 180 H N 0.356 119.431 119.070 0.009 0.000 2.422 180 H HA 0.002 4.559 4.556 0.002 0.000 0.298 180 H C 1.552 176.884 175.328 0.007 0.000 1.098 180 H CA 2.055 58.108 56.048 0.007 0.000 1.315 180 H CB 0.066 29.832 29.762 0.007 0.000 1.382 180 H HN 0.464 nan 8.280 nan 0.000 0.523 181 L N -0.485 120.803 121.223 0.107 0.000 3.069 181 L HA 0.305 4.646 4.340 0.002 0.000 0.271 181 L C 1.750 178.640 176.870 0.033 0.000 1.201 181 L CA 0.160 55.039 54.840 0.064 0.000 1.015 181 L CB 0.424 42.520 42.059 0.061 0.000 1.371 181 L HN 0.044 nan 8.230 nan 0.000 0.574 182 A N -1.290 121.541 122.820 0.017 0.000 2.278 182 A HA 0.033 4.354 4.320 0.002 0.000 0.212 182 A C 2.275 179.861 177.584 0.004 0.000 1.213 182 A CA 0.967 53.007 52.037 0.005 0.000 0.840 182 A CB -0.242 18.753 19.000 -0.008 0.000 0.866 182 A HN 0.294 nan 8.150 nan 0.000 0.489 183 S N 0.397 116.103 115.700 0.010 0.000 2.368 183 S HA -0.278 4.193 4.470 0.002 0.000 0.226 183 S C 1.815 176.419 174.600 0.007 0.000 1.044 183 S CA 2.102 60.307 58.200 0.009 0.000 1.062 183 S CB -0.293 62.916 63.200 0.016 0.000 0.931 183 S HN 0.703 nan 8.310 nan 0.000 0.440 184 E N 0.321 120.526 120.200 0.008 0.000 2.333 184 E HA -0.084 4.268 4.350 0.002 0.000 0.198 184 E C 1.107 177.707 176.600 0.001 0.000 1.007 184 E CA 0.397 56.800 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 0.610 nan 8.360 nan 0.000 0.507 185 Q N 1.106 120.907 119.800 0.001 0.000 2.835 185 Q HA 0.121 4.462 4.340 0.002 0.000 0.235 185 Q C 0.543 176.542 176.000 -0.000 0.000 1.313 185 Q CA -0.212 55.590 55.803 -0.002 0.000 1.053 185 Q CB 0.165 28.901 28.738 -0.002 0.000 1.443 185 Q HN 0.395 nan 8.270 nan 0.000 0.576 186 L N -0.098 121.125 121.223 -0.000 0.000 2.953 186 L HA 0.534 4.875 4.340 0.002 0.000 0.258 186 L C 0.257 177.128 176.870 0.002 0.000 1.100 186 L CA -0.425 54.416 54.840 0.002 0.000 0.971 186 L CB 0.226 42.287 42.059 0.003 0.000 1.474 186 L HN 0.192 nan 8.230 nan 0.000 0.540 187 E N 3.088 123.287 120.200 -0.000 0.000 2.465 187 E HA 0.074 4.425 4.350 0.002 0.000 0.260 187 E C -0.507 176.093 176.600 -0.000 0.000 0.980 187 E CA 0.277 56.677 56.400 -0.001 0.000 0.927 187 E CB 0.277 29.974 29.700 -0.004 0.000 0.934 187 E HN 0.105 nan 8.360 nan 0.000 0.459 188 K N 3.500 123.901 120.400 0.003 0.000 5.135 188 K HA -0.277 4.044 4.320 0.002 0.000 0.556 188 K C 0.532 177.137 176.600 0.008 0.000 1.469 188 K CA 1.063 57.353 56.287 0.005 0.000 1.255 188 K CB -0.294 32.207 32.500 0.003 0.000 1.862 188 K HN 0.758 nan 8.250 nan 0.000 0.289 189 K N 2.334 122.741 120.400 0.013 0.000 2.209 189 K HA -0.121 4.200 4.320 0.002 0.000 0.204 189 K C 1.962 178.577 176.600 0.026 0.000 1.048 189 K CA 1.398 57.696 56.287 0.019 0.000 0.940 189 K CB -0.047 32.464 32.500 0.019 0.000 0.729 189 K HN 0.610 nan 8.250 nan 0.000 0.451 190 A N 0.273 123.105 122.820 0.021 0.000 1.985 190 A HA -0.160 4.161 4.320 0.002 0.000 0.223 190 A C 0.703 178.318 177.584 0.051 0.000 1.189 190 A CA 2.005 54.059 52.037 0.028 0.000 0.658 190 A CB -0.240 18.771 19.000 0.019 0.000 0.820 190 A HN 0.285 nan 8.150 nan 0.000 0.464 191 S N -3.070 112.648 115.700 0.029 0.000 2.354 191 S HA 0.373 4.844 4.470 0.002 0.000 0.306 191 S C -0.337 174.239 174.600 -0.039 0.000 0.900 191 S CA -0.337 57.866 58.200 0.005 0.000 0.921 191 S CB 0.956 64.150 63.200 -0.009 0.000 1.209 191 S HN 0.369 nan 8.310 nan 0.000 0.433 192 K N 2.104 122.478 120.400 -0.043 0.000 2.533 192 K HA 0.500 4.822 4.320 0.002 0.000 0.202 192 K C -1.047 175.511 176.600 -0.070 0.000 1.096 192 K CA 0.291 56.548 56.287 -0.049 0.000 1.056 192 K CB 1.042 33.530 32.500 -0.020 0.000 0.890 192 K HN 0.361 nan 8.250 nan 0.000 0.552 193 V N 1.847 121.689 119.914 -0.120 0.000 2.555 193 V HA 0.411 4.532 4.120 0.002 0.000 0.283 193 V C -0.353 175.485 176.094 -0.426 0.000 1.020 193 V CA -0.476 61.732 62.300 -0.154 0.000 0.883 193 V CB 1.460 33.260 31.823 -0.038 0.000 1.030 193 V HN 0.240 nan 8.190 nan 0.000 0.448 194 I N 1.659 121.939 120.570 -0.485 0.000 4.845 194 I HA 0.164 4.335 4.170 0.002 0.000 0.376 194 I C 1.398 177.220 176.117 -0.492 0.000 1.188 194 I CA 0.087 60.874 61.300 -0.854 0.000 1.390 194 I CB 0.465 38.020 38.000 -0.742 0.000 1.939 194 I HN 0.763 nan 8.210 nan 0.000 0.641 195 E N 1.696 121.735 120.200 -0.268 0.000 2.665 195 E HA -0.059 4.293 4.350 0.002 0.000 0.272 195 E C 0.447 176.979 176.600 -0.115 0.000 1.429 195 E CA 0.967 57.276 56.400 -0.152 0.000 1.219 195 E CB 0.216 29.863 29.700 -0.089 0.000 0.952 195 E HN 0.205 nan 8.360 nan 0.000 0.556 196 G N 0.212 108.975 108.800 -0.061 0.000 4.773 196 G HA2 0.113 4.074 3.960 0.002 0.000 0.269 196 G HA3 0.113 4.074 3.960 0.002 0.000 0.269 196 G C -0.619 174.287 174.900 0.010 0.000 0.992 196 G CA -0.363 44.725 45.100 -0.020 0.000 0.775 196 G HN 0.381 nan 8.290 nan 0.000 0.471 197 E N 1.383 121.595 120.200 0.019 0.000 4.170 197 E HA 0.203 4.554 4.350 0.002 0.000 0.215 197 E C -1.189 175.503 176.600 0.154 0.000 1.119 197 E CA -0.478 55.965 56.400 0.072 0.000 1.396 197 E CB 0.240 29.910 29.700 -0.051 0.000 1.182 197 E HN 0.466 nan 8.360 nan 0.000 0.438 198 D N -0.197 120.274 120.400 0.119 0.000 2.592 198 D HA 0.567 5.208 4.640 0.002 0.000 0.259 198 D C 0.230 176.590 176.300 0.100 0.000 1.144 198 D CA -1.305 52.758 54.000 0.105 0.000 1.080 198 D CB 0.866 41.712 40.800 0.076 0.000 1.225 198 D HN -0.044 nan 8.370 nan 0.000 0.619 199 L N 0.833 122.110 121.223 0.090 0.000 2.706 199 L HA -0.107 4.234 4.340 0.002 0.000 0.666 199 L C -1.421 175.485 176.870 0.059 0.000 1.021 199 L CA -0.271 54.624 54.840 0.091 0.000 1.360 199 L CB -1.739 40.372 42.059 0.086 0.000 1.957 199 L HN 0.803 nan 8.230 nan 0.000 0.920 200 N N 5.395 124.135 118.700 0.067 0.000 2.472 200 N HA 0.458 5.199 4.740 0.002 0.000 0.277 200 N C 1.130 176.719 175.510 0.132 0.000 1.081 200 N CA -0.229 52.841 53.050 0.033 0.000 0.973 200 N CB 1.088 39.580 38.487 0.009 0.000 1.105 200 N HN 0.789 nan 8.380 nan 0.000 0.470 201 I N -1.208 119.434 120.570 0.119 0.000 3.956 201 I HA 0.326 4.497 4.170 0.002 0.000 0.333 201 I C -0.109 176.113 176.117 0.176 0.000 1.302 201 I CA -0.382 61.087 61.300 0.282 0.000 1.122 201 I CB -0.196 37.939 38.000 0.225 0.000 1.013 201 I HN 0.483 nan 8.210 nan 0.000 0.405 202 L N -0.795 120.469 121.223 0.070 0.000 2.735 202 L HA 0.605 4.946 4.340 0.002 0.000 0.258 202 L C -1.647 175.229 176.870 0.010 0.000 0.920 202 L CA -0.725 54.138 54.840 0.038 0.000 0.958 202 L CB 1.390 43.477 42.059 0.047 0.000 1.499 202 L HN -0.036 nan 8.230 nan 0.000 0.441 203 I N 1.731 122.304 120.570 0.005 0.000 3.501 203 I HA 0.907 5.079 4.170 0.002 0.000 0.297 203 I C 1.668 177.788 176.117 0.005 0.000 1.199 203 I CA 1.086 62.387 61.300 0.001 0.000 0.987 203 I CB 1.707 39.706 38.000 -0.001 0.000 1.365 203 I HN 0.984 nan 8.210 nan 0.000 0.574 204 G N 1.006 109.809 108.800 0.005 0.000 3.318 204 G HA2 -0.397 3.564 3.960 0.002 0.000 0.519 204 G HA3 -0.397 3.564 3.960 0.002 0.000 0.519 204 G C 0.598 175.505 174.900 0.012 0.000 0.920 204 G CA 1.074 46.179 45.100 0.008 0.000 0.758 204 G HN 1.149 nan 8.290 nan 0.000 1.160 205 S N -0.592 115.114 115.700 0.010 0.000 3.348 205 S HA -0.224 4.247 4.470 0.002 0.000 0.366 205 S C 0.285 174.897 174.600 0.019 0.000 0.953 205 S CA 1.031 59.238 58.200 0.012 0.000 1.255 205 S CB -1.226 61.980 63.200 0.010 0.000 0.906 205 S HN 1.259 nan 8.310 nan 0.000 0.495 206 I N 1.197 121.781 120.570 0.022 0.000 2.355 206 I HA 0.621 4.792 4.170 0.002 0.000 0.288 206 I C -2.278 173.861 176.117 0.036 0.000 0.999 206 I CA -1.789 59.531 61.300 0.032 0.000 1.163 206 I CB 2.056 40.073 38.000 0.029 0.000 1.316 206 I HN 0.082 nan 8.210 nan 0.000 0.454 207 P HA 0.264 nan 4.420 nan 0.000 0.297 207 P C -1.566 175.772 177.300 0.064 0.000 1.136 207 P CA -0.369 62.773 63.100 0.070 0.000 0.704 207 P CB 1.296 33.064 31.700 0.114 0.000 1.779 208 L N 1.347 122.634 121.223 0.107 0.000 2.257 208 L HA 0.432 4.773 4.340 0.002 0.000 0.290 208 L C 0.347 177.276 176.870 0.099 0.000 1.044 208 L CA -0.055 54.827 54.840 0.069 0.000 0.810 208 L CB -0.291 41.759 42.059 -0.014 0.000 1.193 208 L HN 0.265 nan 8.230 nan 0.000 0.425 209 K N 2.567 123.000 120.400 0.056 0.000 3.185 209 K HA -0.266 4.056 4.320 0.002 0.000 0.298 209 K C 0.015 176.645 176.600 0.049 0.000 1.178 209 K CA 1.153 57.468 56.287 0.048 0.000 0.882 209 K CB -1.899 30.632 32.500 0.051 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.720 118.715 120.400 0.058 0.000 2.701 210 D HA -0.177 4.465 4.640 0.002 0.000 0.235 210 D C 0.663 176.985 176.300 0.037 0.000 1.155 210 D CA 1.525 55.553 54.000 0.047 0.000 0.649 210 D CB -1.789 39.029 40.800 0.031 0.000 1.050 210 D HN 0.605 nan 8.370 nan 0.000 0.425 211 G N 0.202 109.030 108.800 0.047 0.000 3.574 211 G HA2 0.199 4.160 3.960 0.002 0.000 0.262 211 G HA3 0.199 4.160 3.960 0.002 0.000 0.262 211 G C 0.721 175.612 174.900 -0.014 0.000 1.231 211 G CA -0.048 45.063 45.100 0.019 0.000 1.608 211 G HN 0.173 nan 8.290 nan 0.000 0.628 212 E N 0.453 120.648 120.200 -0.008 0.000 3.454 212 E HA -0.281 4.070 4.350 0.002 0.000 0.262 212 E C 0.343 176.911 176.600 -0.053 0.000 1.466 212 E CA 1.408 57.795 56.400 -0.022 0.000 2.118 212 E CB -0.813 28.873 29.700 -0.024 0.000 2.041 212 E HN 0.740 nan 8.360 nan 0.000 0.490 213 E N 0.511 120.674 120.200 -0.062 0.000 6.253 213 E HA -0.225 4.126 4.350 0.002 0.000 0.182 213 E C 0.423 176.996 176.600 -0.044 0.000 1.242 213 E CA 0.913 57.261 56.400 -0.086 0.000 1.417 213 E CB -0.366 29.212 29.700 -0.204 0.000 0.969 213 E HN 0.453 nan 8.360 nan 0.000 0.317 214 K N 1.933 122.320 120.400 -0.021 0.000 2.054 214 K HA -0.295 4.027 4.320 0.002 0.000 0.227 214 K C 0.779 177.387 176.600 0.014 0.000 1.019 214 K CA 2.558 58.845 56.287 -0.000 0.000 0.978 214 K CB -0.371 32.132 32.500 0.005 0.000 0.782 214 K HN 0.634 nan 8.250 nan 0.000 0.454 215 Q N 1.299 121.112 119.800 0.020 0.000 3.107 215 Q HA 0.031 4.372 4.340 0.002 0.000 0.268 215 Q C 0.606 176.648 176.000 0.068 0.000 1.382 215 Q CA 0.096 55.926 55.803 0.045 0.000 0.927 215 Q CB 0.067 28.840 28.738 0.059 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.043 120.478 120.400 0.059 0.000 2.001 216 K HA -0.122 4.200 4.320 0.002 0.000 0.208 216 K C 1.835 178.495 176.600 0.100 0.000 1.048 216 K CA 1.101 57.441 56.287 0.089 0.000 0.932 216 K CB 0.075 32.609 32.500 0.058 0.000 0.715 216 K HN 0.204 nan 8.250 nan 0.000 0.437 217 V N 2.257 122.206 119.914 0.060 0.000 2.324 217 V HA -0.312 3.809 4.120 0.002 0.000 0.250 217 V C 2.404 178.526 176.094 0.046 0.000 1.060 217 V CA 1.858 64.183 62.300 0.041 0.000 1.042 217 V CB -0.470 31.363 31.823 0.018 0.000 0.650 217 V HN 0.372 nan 8.190 nan 0.000 0.450 218 K N -0.332 120.101 120.400 0.055 0.000 1.985 218 K HA -0.278 4.043 4.320 0.002 0.000 0.210 218 K C 2.319 178.977 176.600 0.097 0.000 1.047 218 K CA 2.099 58.421 56.287 0.058 0.000 0.932 218 K CB -0.395 32.144 32.500 0.065 0.000 0.716 218 K HN 0.563 nan 8.250 nan 0.000 0.439 219 H N 0.811 119.899 119.070 0.030 0.000 2.357 219 H HA -0.201 4.356 4.556 0.002 0.000 0.296 219 H C 1.900 177.250 175.328 0.037 0.000 1.108 219 H CA 2.479 58.548 56.048 0.035 0.000 1.273 219 H CB -0.464 29.315 29.762 0.029 0.000 1.367 219 H HN 0.417 nan 8.280 nan 0.000 0.498 220 N N -0.421 118.281 118.700 0.004 0.000 2.084 220 N HA -0.140 4.601 4.740 0.002 0.000 0.190 220 N C 1.929 177.413 175.510 -0.043 0.000 1.030 220 N CA 1.452 54.473 53.050 -0.048 0.000 0.849 220 N CB -0.444 38.051 38.487 0.014 0.000 1.012 220 N HN 0.391 nan 8.380 nan 0.000 0.423 221 I N -0.029 120.543 120.570 0.003 0.000 2.286 221 I HA -0.127 4.044 4.170 0.002 0.000 0.248 221 I C 2.139 178.278 176.117 0.037 0.000 1.115 221 I CA 0.985 62.304 61.300 0.031 0.000 1.392 221 I CB -0.433 37.597 38.000 0.050 0.000 1.065 221 I HN 0.290 nan 8.210 nan 0.000 0.418 222 M N 0.526 120.139 119.600 0.022 0.000 2.108 222 M HA -0.233 4.248 4.480 0.002 0.000 0.261 222 M C 2.197 178.488 176.300 -0.014 0.000 1.066 222 M CA 1.783 57.106 55.300 0.040 0.000 1.107 222 M CB -0.716 31.910 32.600 0.044 0.000 1.356 222 M HN 0.145 nan 8.290 nan 0.000 0.406 223 K N 0.324 120.663 120.400 -0.102 0.000 2.057 223 K HA -0.144 4.177 4.320 0.002 0.000 0.207 223 K C 1.887 178.464 176.600 -0.037 0.000 1.049 223 K CA 1.830 58.053 56.287 -0.107 0.000 0.931 223 K CB -0.643 31.742 32.500 -0.191 0.000 0.714 223 K HN 0.505 nan 8.250 nan 0.000 0.440 224 I N 1.053 121.614 120.570 -0.016 0.000 2.226 224 I HA -0.268 3.904 4.170 0.002 0.000 0.245 224 I C 2.288 178.435 176.117 0.049 0.000 1.100 224 I CA 0.625 61.933 61.300 0.014 0.000 1.374 224 I CB -0.151 37.867 38.000 0.030 0.000 1.057 224 I HN 0.085 nan 8.210 nan 0.000 0.413 225 L N 0.852 122.127 121.223 0.086 0.000 2.376 225 L HA -0.145 4.196 4.340 0.002 0.000 0.219 225 L C 1.995 178.952 176.870 0.147 0.000 1.133 225 L CA 1.448 56.386 54.840 0.164 0.000 0.816 225 L CB -0.777 41.380 42.059 0.164 0.000 0.933 225 L HN 0.262 nan 8.230 nan 0.000 0.449 226 N N -0.618 118.117 118.700 0.059 0.000 2.251 226 N HA -0.144 4.597 4.740 0.002 0.000 0.181 226 N C 1.706 177.225 175.510 0.015 0.000 1.019 226 N CA 1.120 54.189 53.050 0.032 0.000 0.862 226 N CB 0.117 38.603 38.487 -0.002 0.000 0.992 226 N HN 0.330 nan 8.380 nan 0.000 0.429 227 E N 0.099 120.294 120.200 -0.008 0.000 2.038 227 E HA -0.126 4.226 4.350 0.002 0.000 0.195 227 E C 0.166 176.718 176.600 -0.081 0.000 1.000 227 E CA 1.039 57.416 56.400 -0.037 0.000 0.803 227 E CB -0.009 29.668 29.700 -0.039 0.000 0.750 227 E HN 0.385 nan 8.360 nan 0.000 0.448 228 K N 0.017 120.336 120.400 -0.135 0.000 2.168 228 K HA 0.189 4.511 4.320 0.002 0.000 0.258 228 K C -0.360 176.056 176.600 -0.307 0.000 1.010 228 K CA -0.218 55.837 56.287 -0.387 0.000 0.929 228 K CB 0.544 32.650 32.500 -0.657 0.000 0.998 228 K HN 0.042 nan 8.250 nan 0.000 0.479 229 Y N -0.262 120.018 120.300 -0.033 0.000 2.904 229 Y HA -0.438 4.114 4.550 0.002 0.000 0.466 229 Y C 0.690 176.560 175.900 -0.050 0.000 1.202 229 Y CA 1.089 59.160 58.100 -0.047 0.000 2.492 229 Y CB -0.777 37.644 38.460 -0.065 0.000 1.237 229 Y HN 0.775 nan 8.280 nan 0.000 0.633 230 D N -0.290 120.195 120.400 0.143 0.000 4.356 230 D HA 0.181 4.822 4.640 0.002 0.000 0.212 230 D C -0.861 175.436 176.300 -0.004 0.000 1.367 230 D CA 0.517 54.541 54.000 0.041 0.000 0.791 230 D CB -0.850 39.963 40.800 0.020 0.000 1.503 230 D HN 0.612 nan 8.370 nan 0.000 0.800 231 I N -1.358 119.195 120.570 -0.029 0.000 3.078 231 I HA 0.763 4.934 4.170 0.002 0.000 0.318 231 I C 0.531 176.584 176.117 -0.107 0.000 1.016 231 I CA -0.578 60.644 61.300 -0.129 0.000 1.130 231 I CB 1.558 39.380 38.000 -0.297 0.000 1.397 231 I HN 0.034 nan 8.210 nan 0.000 0.570 232 S N -0.123 115.495 115.700 -0.138 0.000 2.745 232 S HA 0.340 4.811 4.470 0.002 0.000 0.306 232 S C 0.565 175.129 174.600 -0.060 0.000 1.137 232 S CA -0.691 57.472 58.200 -0.062 0.000 0.900 232 S CB 1.637 64.820 63.200 -0.027 0.000 1.176 232 S HN 0.777 nan 8.310 nan 0.000 0.520 233 E N 0.483 120.720 120.200 0.061 0.000 2.160 233 E HA -0.146 4.205 4.350 0.002 0.000 0.195 233 E C 1.013 177.740 176.600 0.213 0.000 0.991 233 E CA 0.995 57.515 56.400 0.201 0.000 0.810 233 E CB -0.026 29.779 29.700 0.176 0.000 0.742 233 E HN 0.722 nan 8.360 nan 0.000 0.466 234 E N -0.505 119.742 120.200 0.078 0.000 4.471 234 E HA -0.120 4.231 4.350 0.002 0.000 0.438 234 E C 0.309 176.889 176.600 -0.032 0.000 1.497 234 E CA 0.439 56.873 56.400 0.058 0.000 2.657 234 E CB 0.400 30.113 29.700 0.022 0.000 1.488 234 E HN -0.054 nan 8.360 nan 0.000 0.743 235 D N -1.701 118.666 120.400 -0.054 0.000 3.177 235 D HA -0.274 4.367 4.640 0.002 0.000 0.179 235 D C 1.141 177.368 176.300 -0.122 0.000 1.613 235 D CA 1.992 55.911 54.000 -0.136 0.000 2.105 235 D CB -1.522 39.122 40.800 -0.260 0.000 1.351 235 D HN 0.420 nan 8.370 nan 0.000 0.417 236 F N 0.991 120.917 119.950 -0.040 0.000 2.202 236 F HA -0.165 4.364 4.527 0.003 0.000 0.301 236 F C 2.604 178.377 175.800 -0.044 0.000 1.082 236 F CA 1.082 59.053 58.000 -0.048 0.000 1.313 236 F CB -0.056 38.923 39.000 -0.036 0.000 1.024 236 F HN -0.001 nan 8.300 nan 0.000 0.495 237 V N -0.620 119.380 119.914 0.143 0.000 2.392 237 V HA -0.279 3.842 4.120 0.002 0.000 0.249 237 V C 1.601 177.711 176.094 0.027 0.000 1.059 237 V CA 2.046 64.385 62.300 0.066 0.000 1.051 237 V CB -0.859 30.988 31.823 0.040 0.000 0.658 237 V HN 0.435 nan 8.190 nan 0.000 0.455 238 S N -0.848 114.856 115.700 0.007 0.000 2.481 238 S HA 0.724 5.195 4.470 0.002 0.000 0.243 238 S C -0.039 174.544 174.600 -0.029 0.000 1.152 238 S CA 0.050 58.240 58.200 -0.017 0.000 1.168 238 S CB 0.425 63.608 63.200 -0.027 0.000 0.835 238 S HN 0.508 nan 8.310 nan 0.000 0.474 239 A N 0.831 123.649 122.820 -0.004 0.000 2.312 239 A HA 0.869 5.190 4.320 0.002 0.000 0.310 239 A C -0.466 177.111 177.584 -0.012 0.000 1.139 239 A CA -0.727 51.303 52.037 -0.011 0.000 0.886 239 A CB 1.047 20.078 19.000 0.052 0.000 1.350 239 A HN 0.354 nan 8.150 nan 0.000 0.479 240 E N 0.608 120.795 120.200 -0.022 0.000 2.795 240 E HA 0.450 4.801 4.350 0.002 0.000 0.226 240 E C -1.089 175.490 176.600 -0.035 0.000 1.088 240 E CA -0.620 55.756 56.400 -0.039 0.000 0.812 240 E CB -0.124 29.546 29.700 -0.049 0.000 1.328 240 E HN 0.535 nan 8.360 nan 0.000 0.410 241 L N 1.374 122.577 121.223 -0.033 0.000 2.653 241 L HA 0.244 4.585 4.340 0.002 0.000 0.288 241 L C -0.114 176.728 176.870 -0.047 0.000 1.243 241 L CA 0.727 55.544 54.840 -0.037 0.000 0.906 241 L CB 0.022 42.050 42.059 -0.051 0.000 1.154 241 L HN 0.292 nan 8.230 nan 0.000 0.498 242 E N 3.859 124.043 120.200 -0.027 0.000 2.640 242 E HA 0.378 4.730 4.350 0.002 0.000 0.360 242 E C -1.415 175.195 176.600 0.016 0.000 1.014 242 E CA -0.293 56.102 56.400 -0.008 0.000 0.757 242 E CB 1.251 30.965 29.700 0.024 0.000 1.565 242 E HN 0.551 nan 8.360 nan 0.000 0.381 243 I N 2.072 122.651 120.570 0.014 0.000 2.354 243 I HA 0.422 4.593 4.170 0.002 0.000 0.292 243 I C -0.145 176.013 176.117 0.069 0.000 0.989 243 I CA -0.829 60.500 61.300 0.048 0.000 1.188 243 I CB 1.748 39.789 38.000 0.069 0.000 1.342 243 I HN 0.106 nan 8.210 nan 0.000 0.457 244 V N 7.738 127.642 119.914 -0.017 0.000 3.049 244 V HA 0.548 4.670 4.120 0.002 0.000 0.309 244 V C -2.350 173.556 176.094 -0.314 0.000 1.148 244 V CA -1.747 60.386 62.300 -0.278 0.000 0.990 244 V CB 2.989 34.452 31.823 -0.600 0.000 1.039 244 V HN 0.548 nan 8.190 nan 0.000 0.430 245 P HA 0.182 nan 4.420 nan 0.000 0.266 245 P C -0.741 176.407 177.300 -0.254 0.000 1.195 245 P CA 0.191 63.038 63.100 -0.422 0.000 0.768 245 P CB 0.792 32.057 31.700 -0.724 0.000 0.838 246 A N 2.497 125.308 122.820 -0.015 0.000 2.286 246 A HA 0.738 5.059 4.320 0.002 0.000 0.286 246 A C 0.609 178.299 177.584 0.177 0.000 1.097 246 A CA 0.206 52.288 52.037 0.075 0.000 0.821 246 A CB -0.095 18.974 19.000 0.114 0.000 1.076 246 A HN 0.885 nan 8.150 nan 0.000 0.490 247 G N 0.564 109.460 108.800 0.160 0.000 2.640 247 G HA2 0.084 4.045 3.960 0.002 0.000 0.686 247 G HA3 0.084 4.045 3.960 0.002 0.000 0.686 247 G C -0.831 174.193 174.900 0.207 0.000 1.229 247 G CA -0.576 44.668 45.100 0.239 0.000 0.796 247 G HN 0.875 nan 8.290 nan 0.000 0.654 248 K N 0.772 121.265 120.400 0.156 0.000 2.154 248 K HA 0.692 5.013 4.320 0.002 0.000 0.264 248 K C 0.951 177.634 176.600 0.139 0.000 1.008 248 K CA 0.053 56.370 56.287 0.050 0.000 0.937 248 K CB 1.193 33.677 32.500 -0.027 0.000 1.002 248 K HN 1.207 nan 8.250 nan 0.000 0.469 249 A N 2.370 125.177 122.820 -0.021 0.000 2.448 249 A HA 0.173 4.494 4.320 0.002 0.000 0.239 249 A C -0.031 177.713 177.584 0.267 0.000 1.080 249 A CA 0.075 52.191 52.037 0.131 0.000 0.779 249 A CB 0.292 19.265 19.000 -0.045 0.000 1.026 249 A HN 0.605 nan 8.150 nan 0.000 0.499 250 R N 0.166 120.982 120.500 0.527 0.000 2.905 250 R HA 0.338 4.680 4.340 0.002 0.000 0.260 250 R C -1.484 175.093 176.300 0.462 0.000 1.086 250 R CA -0.935 55.524 56.100 0.599 0.000 0.978 250 R CB 0.892 31.363 30.300 0.285 0.000 1.215 250 R HN 0.760 nan 8.270 nan 0.000 0.480 251 D N 1.308 121.829 120.400 0.202 0.000 2.348 251 D HA 0.100 4.741 4.640 0.002 0.000 0.253 251 D C -0.811 175.560 176.300 0.119 0.000 1.161 251 D CA 0.440 54.482 54.000 0.069 0.000 0.876 251 D CB 0.487 41.251 40.800 -0.060 0.000 1.160 251 D HN 0.236 nan 8.370 nan 0.000 0.459 252 Y N 1.441 121.770 120.300 0.048 0.000 2.331 252 Y HA 0.450 5.001 4.550 0.002 0.000 0.338 252 Y C 0.470 176.368 175.900 -0.004 0.000 0.992 252 Y CA 0.222 58.333 58.100 0.018 0.000 1.121 252 Y CB 1.188 39.682 38.460 0.056 0.000 1.184 252 Y HN 0.606 nan 8.280 nan 0.000 0.469 253 G N 4.136 112.564 108.800 -0.621 0.000 2.650 253 G HA2 -0.238 3.723 3.960 0.002 0.000 0.686 253 G HA3 -0.238 3.723 3.960 0.002 0.000 0.686 253 G C -0.405 174.359 174.900 -0.226 0.000 1.205 253 G CA -0.557 44.310 45.100 -0.387 0.000 0.781 253 G HN 0.568 nan 8.290 nan 0.000 0.648 254 F N 0.822 120.675 119.950 -0.162 0.000 2.333 254 F HA 0.054 4.582 4.527 0.002 0.000 0.300 254 F C 2.335 178.073 175.800 -0.104 0.000 1.083 254 F CA 1.974 59.901 58.000 -0.121 0.000 1.395 254 F CB 0.160 39.099 39.000 -0.102 0.000 1.056 254 F HN 0.581 nan 8.300 nan 0.000 0.529 255 D N -1.504 118.943 120.400 0.078 0.000 2.424 255 D HA 0.056 4.698 4.640 0.002 0.000 0.220 255 D C 0.527 176.806 176.300 -0.035 0.000 1.150 255 D CA -0.237 53.756 54.000 -0.011 0.000 0.831 255 D CB -0.549 40.202 40.800 -0.082 0.000 0.981 255 D HN 0.087 nan 8.370 nan 0.000 0.500 256 R N 0.120 120.614 120.500 -0.010 0.000 3.502 256 R HA -0.199 4.142 4.340 0.002 0.000 0.266 256 R C 0.795 177.135 176.300 0.066 0.000 1.077 256 R CA 0.909 57.012 56.100 0.006 0.000 0.718 256 R CB -2.401 27.885 30.300 -0.024 0.000 1.120 256 R HN 0.481 nan 8.270 nan 0.000 0.457 257 S N -1.468 114.280 115.700 0.080 0.000 2.501 257 S HA 0.087 4.558 4.470 0.002 0.000 0.220 257 S C 0.880 175.689 174.600 0.347 0.000 0.997 257 S CA 0.182 58.497 58.200 0.191 0.000 0.919 257 S CB 0.323 63.521 63.200 -0.003 0.000 0.778 257 S HN 0.267 nan 8.310 nan 0.000 0.523 258 M N 0.762 120.533 119.600 0.286 0.000 2.796 258 M HA 0.628 5.110 4.480 0.002 0.000 0.303 258 M C -1.420 175.054 176.300 0.290 0.000 1.240 258 M CA -0.789 54.694 55.300 0.305 0.000 0.831 258 M CB 2.405 35.200 32.600 0.325 0.000 1.750 258 M HN -0.134 nan 8.290 nan 0.000 0.484 259 V N 1.170 121.239 119.914 0.259 0.000 2.577 259 V HA 0.530 4.651 4.120 0.002 0.000 0.303 259 V C -1.008 175.226 176.094 0.234 0.000 1.042 259 V CA -0.616 61.850 62.300 0.278 0.000 0.872 259 V CB 1.813 33.804 31.823 0.280 0.000 0.998 259 V HN 0.883 nan 8.190 nan 0.000 0.423 260 M N 4.006 123.787 119.600 0.301 0.000 2.205 260 M HA 0.821 5.302 4.480 0.002 0.000 0.344 260 M C -0.035 176.521 176.300 0.426 0.000 1.085 260 M CA 0.093 55.561 55.300 0.281 0.000 1.001 260 M CB 1.429 34.203 32.600 0.290 0.000 1.626 260 M HN 0.924 nan 8.290 nan 0.000 0.442 261 G N 2.823 111.837 108.800 0.357 0.000 2.523 261 G HA2 0.268 4.229 3.960 0.002 0.000 0.291 261 G HA3 0.268 4.229 3.960 0.002 0.000 0.291 261 G C -2.657 172.202 174.900 -0.069 0.000 1.450 261 G CA -0.713 44.511 45.100 0.206 0.000 0.790 261 G HN 0.707 nan 8.290 nan 0.000 0.496 262 Y N 0.483 120.516 120.300 -0.446 0.000 2.301 262 Y HA 0.458 5.009 4.550 0.002 0.000 0.328 262 Y C 1.402 177.174 175.900 -0.215 0.000 1.242 262 Y CA 1.400 59.245 58.100 -0.425 0.000 1.323 262 Y CB 1.553 39.664 38.460 -0.582 0.000 1.266 262 Y HN 1.902 nan 8.280 nan 0.000 0.527 263 G N 3.280 111.390 108.800 -1.149 0.000 2.234 263 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 263 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 263 G C 1.123 175.819 174.900 -0.340 0.000 0.987 263 G CA 0.589 45.216 45.100 -0.788 0.000 0.625 263 G HN 0.643 nan 8.290 nan 0.000 0.532 264 Q N 0.491 120.154 119.800 -0.230 0.000 2.207 264 Q HA -0.205 4.136 4.340 0.002 0.000 0.215 264 Q C 1.084 177.029 176.000 -0.092 0.000 1.006 264 Q CA 1.568 57.305 55.803 -0.110 0.000 0.903 264 Q CB -0.441 28.264 28.738 -0.055 0.000 0.947 264 Q HN 0.741 nan 8.270 nan 0.000 0.414 265 D N 0.951 121.300 120.400 -0.086 0.000 2.455 265 D HA -0.085 4.557 4.640 0.002 0.000 0.265 265 D C 0.390 176.633 176.300 -0.093 0.000 1.284 265 D CA 0.805 54.795 54.000 -0.016 0.000 0.944 265 D CB 0.246 41.116 40.800 0.116 0.000 1.121 265 D HN 0.185 nan 8.370 nan 0.000 0.525 266 D N 2.386 122.705 120.400 -0.134 0.000 2.463 266 D HA -0.318 4.323 4.640 0.002 0.000 0.165 266 D C 1.444 177.606 176.300 -0.230 0.000 1.471 266 D CA 1.930 55.764 54.000 -0.277 0.000 1.333 266 D CB -0.738 39.591 40.800 -0.786 0.000 1.227 266 D HN 0.571 nan 8.370 nan 0.000 0.427 267 R N 0.456 120.842 120.500 -0.189 0.000 2.193 267 R HA -0.010 4.331 4.340 0.002 0.000 0.229 267 R C 2.560 178.844 176.300 -0.027 0.000 1.110 267 R CA 1.432 57.461 56.100 -0.119 0.000 0.988 267 R CB -0.324 29.899 30.300 -0.128 0.000 0.871 267 R HN 0.590 nan 8.270 nan 0.000 0.458 268 I N -0.560 119.997 120.570 -0.022 0.000 2.406 268 I HA -0.271 3.900 4.170 0.002 0.000 0.249 268 I C 1.594 177.774 176.117 0.106 0.000 1.122 268 I CA 0.988 62.319 61.300 0.050 0.000 1.431 268 I CB 0.047 38.062 38.000 0.025 0.000 1.087 268 I HN 0.317 nan 8.210 nan 0.000 0.424 269 C N 0.962 120.296 119.300 0.056 0.000 2.466 269 C HA 0.032 4.493 4.460 0.002 0.000 0.278 269 C C 3.059 178.138 174.990 0.149 0.000 1.288 269 C CA 0.796 59.890 59.018 0.128 0.000 1.722 269 C CB -1.223 26.562 27.740 0.074 0.000 2.017 269 C HN 0.659 nan 8.230 nan 0.000 0.488 270 A N -0.961 121.886 122.820 0.046 0.000 2.024 270 A HA -0.219 4.102 4.320 0.002 0.000 0.220 270 A C 1.913 179.562 177.584 0.108 0.000 1.164 270 A CA 1.683 53.737 52.037 0.029 0.000 0.643 270 A CB -0.716 18.258 19.000 -0.044 0.000 0.806 270 A HN 0.692 nan 8.150 nan 0.000 0.451 271 Y N 1.246 121.576 120.300 0.050 0.000 2.177 271 Y HA -0.137 4.414 4.550 0.002 0.000 0.291 271 Y C 2.996 179.026 175.900 0.217 0.000 1.117 271 Y CA 2.340 60.502 58.100 0.105 0.000 1.114 271 Y CB -0.713 37.781 38.460 0.058 0.000 1.017 271 Y HN 0.425 nan 8.280 nan 0.000 0.505 272 T N -1.671 113.016 114.554 0.221 0.000 2.699 272 T HA -0.248 4.103 4.350 0.002 0.000 0.268 272 T C 2.101 176.942 174.700 0.236 0.000 1.036 272 T CA 1.929 64.122 62.100 0.155 0.000 1.147 272 T CB -1.259 67.655 68.868 0.075 0.000 0.862 272 T HN 0.463 nan 8.240 nan 0.000 0.446 273 S N 1.077 116.997 115.700 0.368 0.000 2.399 273 S HA -0.080 4.391 4.470 0.002 0.000 0.231 273 S C 1.715 176.383 174.600 0.113 0.000 1.022 273 S CA 0.845 59.186 58.200 0.236 0.000 0.983 273 S CB -1.024 62.152 63.200 -0.040 0.000 0.803 273 S HN 0.502 nan 8.310 nan 0.000 0.480 274 F N 2.736 122.623 119.950 -0.104 0.000 2.039 274 F HA 0.028 4.557 4.527 0.002 0.000 0.294 274 F C 2.471 178.165 175.800 -0.176 0.000 1.130 274 F CA 1.811 59.703 58.000 -0.180 0.000 1.189 274 F CB -0.681 38.149 39.000 -0.285 0.000 0.983 274 F HN 0.152 nan 8.300 nan 0.000 0.471 275 E N 0.401 120.450 120.200 -0.252 0.000 2.070 275 E HA -0.287 4.064 4.350 0.002 0.000 0.197 275 E C 2.330 178.833 176.600 -0.161 0.000 1.004 275 E CA 1.229 57.464 56.400 -0.276 0.000 0.805 275 E CB -0.595 29.015 29.700 -0.149 0.000 0.744 275 E HN 0.517 nan 8.360 nan 0.000 0.451 276 A N 1.407 124.202 122.820 -0.042 0.000 1.873 276 A HA -0.262 4.059 4.320 0.002 0.000 0.218 276 A C 2.179 179.752 177.584 -0.018 0.000 1.193 276 A CA 2.138 54.189 52.037 0.024 0.000 0.629 276 A CB -0.575 18.516 19.000 0.151 0.000 0.826 276 A HN 0.257 nan 8.150 nan 0.000 0.447 277 M N -0.403 119.166 119.600 -0.052 0.000 2.149 277 M HA -0.070 4.411 4.480 0.002 0.000 0.261 277 M C 1.927 178.165 176.300 -0.102 0.000 1.064 277 M CA 1.810 57.075 55.300 -0.058 0.000 1.102 277 M CB -0.639 31.924 32.600 -0.063 0.000 1.369 277 M HN 0.448 nan 8.290 nan 0.000 0.408 278 L N 0.396 121.449 121.223 -0.283 0.000 1.976 278 L HA -0.178 4.164 4.340 0.002 0.000 0.209 278 L C 1.735 178.551 176.870 -0.090 0.000 1.071 278 L CA 2.044 56.713 54.840 -0.285 0.000 0.746 278 L CB -0.653 41.030 42.059 -0.627 0.000 0.890 278 L HN 0.580 nan 8.230 nan 0.000 0.432 279 E N -0.335 119.814 120.200 -0.085 0.000 2.301 279 E HA -0.060 4.291 4.350 0.002 0.000 0.195 279 E C 0.218 176.820 176.600 0.002 0.000 1.171 279 E CA -0.187 56.201 56.400 -0.019 0.000 1.142 279 E CB -0.110 29.587 29.700 -0.004 0.000 1.218 279 E HN 0.243 nan 8.360 nan 0.000 0.448 280 M N 3.269 122.872 119.600 0.006 0.000 2.080 280 M HA 0.199 4.680 4.480 0.002 0.000 0.350 280 M C -0.757 175.553 176.300 0.017 0.000 1.143 280 M CA -0.296 55.015 55.300 0.017 0.000 1.064 280 M CB 0.840 33.454 32.600 0.024 0.000 1.429 280 M HN 0.156 nan 8.290 nan 0.000 0.418 281 K N 2.923 123.330 120.400 0.011 0.000 2.221 281 K HA 0.425 4.746 4.320 0.002 0.000 0.243 281 K C -0.042 176.557 176.600 -0.002 0.000 0.968 281 K CA -0.799 55.490 56.287 0.003 0.000 0.846 281 K CB 1.279 33.782 32.500 0.005 0.000 1.141 281 K HN 0.639 nan 8.250 nan 0.000 0.434 282 N N 0.363 119.057 118.700 -0.009 0.000 2.522 282 N HA -0.191 4.551 4.740 0.002 0.000 0.281 282 N C -1.691 173.808 175.510 -0.018 0.000 1.267 282 N CA 0.744 53.786 53.050 -0.013 0.000 0.675 282 N CB -0.698 37.783 38.487 -0.009 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.146 125.952 122.820 -0.023 0.000 2.292 283 A HA 0.416 4.738 4.320 0.002 0.000 0.319 283 A C 1.129 178.686 177.584 -0.045 0.000 1.206 283 A CA -0.564 51.454 52.037 -0.032 0.000 0.835 283 A CB 1.225 20.209 19.000 -0.026 0.000 1.164 283 A HN 0.527 nan 8.150 nan 0.000 0.505 284 K N 1.218 121.585 120.400 -0.056 0.000 2.044 284 K HA 0.062 4.383 4.320 0.002 0.000 0.204 284 K C 0.343 176.891 176.600 -0.087 0.000 1.045 284 K CA 1.203 57.451 56.287 -0.064 0.000 0.951 284 K CB 0.003 32.464 32.500 -0.064 0.000 0.738 284 K HN 0.686 nan 8.250 nan 0.000 0.443 285 K N 1.377 121.713 120.400 -0.106 0.000 2.323 285 K HA 0.170 4.491 4.320 0.002 0.000 0.259 285 K C -1.172 175.343 176.600 -0.142 0.000 0.947 285 K CA -0.227 55.972 56.287 -0.145 0.000 0.819 285 K CB 1.426 33.829 32.500 -0.162 0.000 1.109 285 K HN -0.119 nan 8.250 nan 0.000 0.429 286 T N 3.356 117.801 114.554 -0.180 0.000 2.800 286 T HA -0.037 4.314 4.350 0.002 0.000 0.283 286 T C 0.307 174.974 174.700 -0.055 0.000 0.999 286 T CA -0.072 61.953 62.100 -0.125 0.000 1.176 286 T CB -0.959 67.793 68.868 -0.192 0.000 0.973 286 T HN 0.655 nan 8.240 nan 0.000 0.519 287 C N 4.343 123.664 119.300 0.035 0.000 2.493 287 C HA 0.921 5.382 4.460 0.002 0.000 0.326 287 C C -0.133 174.901 174.990 0.074 0.000 1.200 287 C CA -1.433 57.628 59.018 0.072 0.000 1.739 287 C CB 0.012 27.764 27.740 0.020 0.000 2.300 287 C HN 0.967 nan 8.230 nan 0.000 0.500 288 I N -0.667 119.922 120.570 0.032 0.000 2.769 288 I HA 0.693 4.864 4.170 0.002 0.000 0.298 288 I C -0.622 175.444 176.117 -0.085 0.000 1.128 288 I CA -0.388 60.830 61.300 -0.136 0.000 1.031 288 I CB 2.280 39.982 38.000 -0.495 0.000 1.235 288 I HN 0.622 nan 8.210 nan 0.000 0.423 289 T N 6.038 120.538 114.554 -0.089 0.000 2.779 289 T HA 0.647 4.998 4.350 0.002 0.000 0.280 289 T C -0.225 174.456 174.700 -0.032 0.000 0.987 289 T CA -0.280 61.792 62.100 -0.045 0.000 0.966 289 T CB 1.068 69.933 68.868 -0.005 0.000 0.933 289 T HN 0.385 nan 8.240 nan 0.000 0.442 290 I N 3.913 124.461 120.570 -0.036 0.000 2.441 290 I HA 0.515 4.687 4.170 0.002 0.000 0.295 290 I C -0.640 175.464 176.117 -0.020 0.000 0.994 290 I CA -0.944 60.350 61.300 -0.010 0.000 1.144 290 I CB 1.670 39.645 38.000 -0.042 0.000 1.314 290 I HN 0.333 nan 8.210 nan 0.000 0.445 291 L N 7.183 128.408 121.223 0.003 0.000 2.485 291 L HA 0.482 4.823 4.340 0.002 0.000 0.260 291 L C -0.296 176.581 176.870 0.012 0.000 0.998 291 L CA -0.619 54.217 54.840 -0.007 0.000 0.883 291 L CB 1.415 43.460 42.059 -0.022 0.000 1.196 291 L HN 0.445 nan 8.230 nan 0.000 0.443 292 V N -1.534 118.394 119.914 0.022 0.000 3.284 292 V HA 0.748 4.869 4.120 0.002 0.000 0.309 292 V C -0.635 175.496 176.094 0.062 0.000 1.190 292 V CA -0.489 61.831 62.300 0.035 0.000 1.038 292 V CB 2.178 34.014 31.823 0.020 0.000 1.198 292 V HN 0.684 nan 8.190 nan 0.000 0.465 293 D N -1.482 118.948 120.400 0.051 0.000 2.784 293 D HA 0.338 4.980 4.640 0.002 0.000 0.256 293 D C -0.152 176.172 176.300 0.039 0.000 1.129 293 D CA -0.434 53.607 54.000 0.068 0.000 1.102 293 D CB 1.173 42.006 40.800 0.054 0.000 1.330 293 D HN 0.493 nan 8.370 nan 0.000 0.626 294 K N -0.670 119.773 120.400 0.072 0.000 3.426 294 K HA -0.204 4.117 4.320 0.002 0.000 0.315 294 K C 1.125 177.701 176.600 -0.040 0.000 1.293 294 K CA 1.266 57.597 56.287 0.074 0.000 0.955 294 K CB -1.432 31.093 32.500 0.042 0.000 1.238 294 K HN 0.702 nan 8.250 nan 0.000 0.441 295 E N 1.674 121.793 120.200 -0.134 0.000 2.051 295 E HA -0.170 4.181 4.350 0.002 0.000 0.192 295 E C 1.102 177.521 176.600 -0.301 0.000 0.991 295 E CA 1.228 57.471 56.400 -0.261 0.000 0.799 295 E CB 0.190 29.593 29.700 -0.496 0.000 0.748 295 E HN 0.339 nan 8.360 nan 0.000 0.449 296 E N 0.297 120.261 120.200 -0.393 0.000 2.401 296 E HA -0.088 4.263 4.350 0.002 0.000 0.199 296 E C 1.628 177.997 176.600 -0.385 0.000 1.023 296 E CA 0.332 56.504 56.400 -0.379 0.000 0.859 296 E CB 0.197 29.619 29.700 -0.464 0.000 0.780 296 E HN 0.119 nan 8.360 nan 0.000 0.523 297 V N -1.071 118.658 119.914 -0.308 0.000 3.528 297 V HA 0.258 4.379 4.120 0.002 0.000 0.294 297 V C 1.095 177.121 176.094 -0.113 0.000 1.404 297 V CA 0.978 63.132 62.300 -0.243 0.000 1.065 297 V CB 0.731 32.487 31.823 -0.112 0.000 0.904 297 V HN 0.371 nan 8.190 nan 0.000 0.435 298 G N -0.653 108.089 108.800 -0.097 0.000 2.551 298 G HA2 -0.174 3.787 3.960 0.002 0.000 0.186 298 G HA3 -0.174 3.787 3.960 0.002 0.000 0.186 298 G C 0.437 175.313 174.900 -0.040 0.000 1.002 298 G CA 0.206 45.275 45.100 -0.051 0.000 0.723 298 G HN 0.909 nan 8.290 nan 0.000 0.481 299 S N -0.649 115.019 115.700 -0.053 0.000 3.672 299 S HA -0.220 4.251 4.470 0.002 0.000 0.319 299 S C 0.799 175.377 174.600 -0.037 0.000 1.151 299 S CA 1.143 59.310 58.200 -0.055 0.000 0.911 299 S CB -2.370 60.779 63.200 -0.085 0.000 0.939 299 S HN 2.083 nan 8.310 nan 0.000 0.524 300 I N 0.118 120.676 120.570 -0.020 0.000 3.494 300 I HA 0.628 4.799 4.170 0.002 0.000 0.266 300 I C 1.501 177.612 176.117 -0.011 0.000 1.264 300 I CA 0.160 61.452 61.300 -0.013 0.000 1.230 300 I CB -0.520 37.476 38.000 -0.007 0.000 1.420 300 I HN 0.199 nan 8.210 nan 0.000 0.675 301 G N -0.041 108.755 108.800 -0.007 0.000 2.590 301 G HA2 0.406 4.368 3.960 0.002 0.000 0.276 301 G HA3 0.406 4.368 3.960 0.002 0.000 0.276 301 G C 0.733 175.636 174.900 0.006 0.000 1.337 301 G CA 0.779 45.879 45.100 0.000 0.000 1.030 301 G HN 1.922 nan 8.290 nan 0.000 0.534 302 A N -2.605 120.224 122.820 0.015 0.000 1.475 302 A HA -0.226 4.095 4.320 0.002 0.000 0.222 302 A C 1.500 179.099 177.584 0.025 0.000 0.487 302 A CA 2.744 54.791 52.037 0.018 0.000 1.107 302 A CB -2.003 17.000 19.000 0.006 0.000 1.460 302 A HN 2.181 nan 8.150 nan 0.000 0.719 303 T N -3.753 110.812 114.554 0.019 0.000 3.604 303 T HA 0.608 4.959 4.350 0.002 0.000 0.305 303 T C 0.830 175.542 174.700 0.020 0.000 0.978 303 T CA 0.882 62.996 62.100 0.025 0.000 0.999 303 T CB 0.281 69.159 68.868 0.017 0.000 1.204 303 T HN 2.001 nan 8.240 nan 0.000 0.476 304 G N 1.175 109.982 108.800 0.011 0.000 3.361 304 G HA2 0.256 4.217 3.960 0.002 0.000 0.200 304 G HA3 0.256 4.217 3.960 0.002 0.000 0.200 304 G C 0.723 175.604 174.900 -0.032 0.000 1.355 304 G CA 0.067 45.161 45.100 -0.010 0.000 0.798 304 G HN 0.357 nan 8.290 nan 0.000 0.803 305 M N 2.032 121.611 119.600 -0.035 0.000 2.371 305 M HA 0.275 4.756 4.480 0.002 0.000 0.246 305 M C 0.840 177.133 176.300 -0.012 0.000 1.103 305 M CA -0.023 55.243 55.300 -0.056 0.000 1.010 305 M CB 0.149 32.707 32.600 -0.070 0.000 1.457 305 M HN 0.334 nan 8.290 nan 0.000 0.486 306 Q N 0.058 119.872 119.800 0.023 0.000 2.839 306 Q HA 0.025 4.366 4.340 0.002 0.000 0.229 306 Q C 0.580 176.652 176.000 0.120 0.000 1.140 306 Q CA 0.589 56.429 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 0.109 nan 8.270 nan 0.000 0.610 307 S N -0.923 114.873 115.700 0.159 0.000 2.556 307 S HA 0.018 4.489 4.470 0.002 0.000 0.216 307 S C 1.132 175.905 174.600 0.288 0.000 0.970 307 S CA -0.195 58.169 58.200 0.273 0.000 0.912 307 S CB 0.035 63.405 63.200 0.283 0.000 0.790 307 S HN 0.520 nan 8.310 nan 0.000 0.504 308 K N 1.593 122.120 120.400 0.211 0.000 2.189 308 K HA -0.193 4.128 4.320 0.002 0.000 0.207 308 K C 1.513 178.257 176.600 0.240 0.000 1.046 308 K CA 1.503 57.902 56.287 0.187 0.000 0.928 308 K CB -0.375 32.218 32.500 0.156 0.000 0.720 308 K HN 0.502 nan 8.250 nan 0.000 0.458 309 F N -0.079 119.956 119.950 0.141 0.000 2.220 309 F HA -0.047 4.482 4.527 0.002 0.000 0.290 309 F C 2.041 177.936 175.800 0.158 0.000 1.080 309 F CA 0.597 58.678 58.000 0.134 0.000 1.318 309 F CB -0.574 38.485 39.000 0.098 0.000 1.063 309 F HN -0.023 nan 8.300 nan 0.000 0.498 310 F N 2.552 122.644 119.950 0.237 0.000 2.000 310 F HA -0.198 4.330 4.527 0.002 0.000 0.296 310 F C 1.793 177.553 175.800 -0.066 0.000 1.159 310 F CA 1.960 60.004 58.000 0.073 0.000 1.183 310 F CB -1.214 37.930 39.000 0.241 0.000 0.959 310 F HN 0.226 nan 8.300 nan 0.000 0.490 311 E N 0.283 120.497 120.200 0.023 0.000 2.614 311 E HA 0.035 4.386 4.350 0.002 0.000 0.321 311 E C 0.424 176.968 176.600 -0.093 0.000 1.354 311 E CA 0.290 56.620 56.400 -0.117 0.000 1.469 311 E CB -0.742 28.974 29.700 0.026 0.000 1.197 311 E HN 0.502 nan 8.360 nan 0.000 0.497 312 N N 0.552 119.148 118.700 -0.173 0.000 2.223 312 N HA -0.077 4.664 4.740 0.002 0.000 0.309 312 N C 0.848 176.233 175.510 -0.207 0.000 0.844 312 N CA 0.662 53.632 53.050 -0.134 0.000 0.672 312 N CB -0.003 38.474 38.487 -0.017 0.000 2.157 312 N HN 0.183 nan 8.380 nan 0.000 0.984 313 T N 0.964 115.343 114.554 -0.293 0.000 2.915 313 T HA 0.018 4.369 4.350 0.002 0.000 0.269 313 T C 1.884 176.456 174.700 -0.213 0.000 1.071 313 T CA 1.363 63.317 62.100 -0.244 0.000 1.132 313 T CB 0.169 68.697 68.868 -0.567 0.000 0.878 313 T HN 0.030 nan 8.240 nan 0.000 0.479 314 V N 1.639 121.385 119.914 -0.280 0.000 2.302 314 V HA -0.022 4.099 4.120 0.002 0.000 0.243 314 V C 2.907 178.892 176.094 -0.182 0.000 1.036 314 V CA 1.418 63.579 62.300 -0.232 0.000 1.020 314 V CB -1.241 30.396 31.823 -0.310 0.000 0.657 314 V HN 0.471 nan 8.190 nan 0.000 0.453 315 A N -0.585 122.124 122.820 -0.185 0.000 2.139 315 A HA -0.313 4.008 4.320 0.002 0.000 0.221 315 A C 2.090 179.565 177.584 -0.181 0.000 1.159 315 A CA 2.133 54.077 52.037 -0.155 0.000 0.662 315 A CB -0.509 18.412 19.000 -0.133 0.000 0.796 315 A HN 0.641 nan 8.150 nan 0.000 0.463 316 D N -0.871 119.386 120.400 -0.237 0.000 2.323 316 D HA 0.049 4.690 4.640 0.002 0.000 0.218 316 D C 1.783 177.977 176.300 -0.177 0.000 0.973 316 D CA 0.338 54.159 54.000 -0.299 0.000 0.890 316 D CB 0.063 40.500 40.800 -0.606 0.000 1.011 316 D HN 0.443 nan 8.370 nan 0.000 0.499 317 I N 1.266 121.768 120.570 -0.114 0.000 2.567 317 I HA -0.210 3.961 4.170 0.002 0.000 0.257 317 I C 2.570 178.651 176.117 -0.060 0.000 1.184 317 I CA 0.414 61.688 61.300 -0.044 0.000 1.451 317 I CB -0.112 37.882 38.000 -0.010 0.000 1.089 317 I HN 0.115 nan 8.210 nan 0.000 0.441 318 M N 0.010 119.559 119.600 -0.085 0.000 2.149 318 M HA -0.144 4.337 4.480 0.002 0.000 0.261 318 M C 1.218 177.477 176.300 -0.069 0.000 1.064 318 M CA 1.478 56.733 55.300 -0.075 0.000 1.102 318 M CB 0.124 32.675 32.600 -0.083 0.000 1.369 318 M HN 0.078 nan 8.290 nan 0.000 0.408 326 E N -0.054 120.126 120.200 -0.034 0.000 2.872 326 E HA 0.198 4.549 4.350 0.002 0.000 0.221 326 E C 0.277 176.856 176.600 -0.035 0.000 1.119 326 E CA -0.482 55.895 56.400 -0.038 0.000 1.048 326 E CB 0.480 30.158 29.700 -0.036 0.000 2.574 326 E HN -0.074 nan 8.360 nan 0.000 0.568 327 L N 3.195 124.401 121.223 -0.029 0.000 2.685 327 L HA -0.189 4.153 4.340 0.002 0.000 0.305 327 L C 1.579 178.441 176.870 -0.013 0.000 1.258 327 L CA 0.785 55.612 54.840 -0.020 0.000 0.876 327 L CB -0.019 42.030 42.059 -0.016 0.000 1.124 327 L HN 0.493 nan 8.230 nan 0.000 0.507 328 K N 3.127 123.524 120.400 -0.005 0.000 2.037 328 K HA -0.322 3.999 4.320 0.002 0.000 0.229 328 K C 1.669 178.287 176.600 0.030 0.000 1.040 328 K CA 2.796 59.091 56.287 0.013 0.000 0.981 328 K CB -0.597 31.929 32.500 0.042 0.000 0.749 328 K HN 0.749 nan 8.250 nan 0.000 0.451 329 L N -4.105 117.139 121.223 0.035 0.000 4.252 329 L HA -0.434 3.907 4.340 0.002 0.000 0.370 329 L C 0.883 177.804 176.870 0.086 0.000 0.743 329 L CA 3.272 58.143 54.840 0.052 0.000 2.767 329 L CB -1.034 41.062 42.059 0.060 0.000 0.809 329 L HN 0.356 nan 8.230 nan 0.000 0.696 330 R N -1.459 119.101 120.500 0.101 0.000 1.384 330 R HA -0.320 4.021 4.340 0.002 0.000 0.053 330 R C 1.627 178.031 176.300 0.173 0.000 0.951 330 R CA 2.437 58.620 56.100 0.137 0.000 1.970 330 R CB -2.164 28.206 30.300 0.118 0.000 0.294 330 R HN 0.641 nan 8.270 nan 0.000 0.723 331 K N 1.041 121.545 120.400 0.174 0.000 2.184 331 K HA -0.164 4.157 4.320 0.002 0.000 0.210 331 K C 2.047 178.805 176.600 0.263 0.000 1.048 331 K CA 2.415 58.844 56.287 0.236 0.000 0.931 331 K CB -0.713 31.934 32.500 0.245 0.000 0.718 331 K HN 0.573 nan 8.250 nan 0.000 0.465 332 A N 0.534 123.504 122.820 0.249 0.000 1.881 332 A HA -0.262 4.059 4.320 0.002 0.000 0.219 332 A C 2.180 179.978 177.584 0.356 0.000 1.215 332 A CA 2.237 54.467 52.037 0.321 0.000 0.648 332 A CB -0.839 18.359 19.000 0.329 0.000 0.832 332 A HN 0.269 nan 8.150 nan 0.000 0.455 333 L N -3.147 118.186 121.223 0.183 0.000 2.068 333 L HA -0.088 4.253 4.340 0.002 0.000 0.204 333 L C 2.564 179.540 176.870 0.178 0.000 1.076 333 L CA 1.401 56.282 54.840 0.069 0.000 0.753 333 L CB -0.732 41.215 42.059 -0.187 0.000 0.910 333 L HN 0.529 nan 8.230 nan 0.000 0.439 334 Y N 1.460 121.831 120.300 0.119 0.000 2.241 334 Y HA -0.250 4.301 4.550 0.002 0.000 0.286 334 Y C 1.910 177.863 175.900 0.087 0.000 1.166 334 Y CA 1.522 59.694 58.100 0.119 0.000 1.203 334 Y CB -0.178 38.352 38.460 0.116 0.000 0.977 334 Y HN 0.230 nan 8.280 nan 0.000 0.529 335 N N 0.214 118.994 118.700 0.134 0.000 2.295 335 N HA 0.077 4.818 4.740 0.002 0.000 0.221 335 N C -0.399 175.124 175.510 0.021 0.000 1.129 335 N CA 0.277 53.342 53.050 0.025 0.000 0.836 335 N CB 0.306 38.834 38.487 0.067 0.000 1.040 335 N HN 0.093 nan 8.380 nan 0.000 0.494 336 S N 0.377 116.110 115.700 0.055 0.000 2.713 336 S HA 0.374 4.845 4.470 0.002 0.000 0.283 336 S C 0.109 174.711 174.600 0.004 0.000 1.161 336 S CA -0.598 57.663 58.200 0.102 0.000 0.999 336 S CB 1.812 65.142 63.200 0.218 0.000 1.039 336 S HN 0.123 nan 8.310 nan 0.000 0.548 337 E N 0.954 121.190 120.200 0.060 0.000 2.218 337 E HA 0.434 4.786 4.350 0.002 0.000 0.263 337 E C -0.930 175.821 176.600 0.252 0.000 0.879 337 E CA -0.230 56.220 56.400 0.084 0.000 0.762 337 E CB 2.063 31.910 29.700 0.245 0.000 1.166 337 E HN 0.453 nan 8.360 nan 0.000 0.415 338 M N 3.123 122.815 119.600 0.153 0.000 2.724 338 M HA 0.463 4.945 4.480 0.002 0.000 0.310 338 M C -1.481 174.876 176.300 0.094 0.000 1.217 338 M CA -0.909 54.475 55.300 0.140 0.000 0.894 338 M CB 1.230 33.827 32.600 -0.004 0.000 1.719 338 M HN 0.461 nan 8.290 nan 0.000 0.479 339 L N 2.294 123.477 121.223 -0.067 0.000 2.625 339 L HA 0.322 4.664 4.340 0.002 0.000 0.255 339 L C -0.566 176.160 176.870 -0.240 0.000 1.493 339 L CA 0.182 54.874 54.840 -0.247 0.000 0.796 339 L CB 0.875 42.598 42.059 -0.561 0.000 1.064 339 L HN 0.747 nan 8.230 nan 0.000 0.516 340 S N 0.750 116.357 115.700 -0.154 0.000 2.507 340 S HA 0.271 4.742 4.470 0.002 0.000 0.299 340 S C 0.487 175.003 174.600 -0.139 0.000 1.214 340 S CA 0.032 58.147 58.200 -0.142 0.000 1.137 340 S CB -0.170 62.966 63.200 -0.107 0.000 1.009 340 S HN 0.590 nan 8.310 nan 0.000 0.512 341 S N 3.711 119.323 115.700 -0.146 0.000 2.593 341 S HA 0.763 5.235 4.470 0.002 0.000 0.297 341 S C -0.978 173.589 174.600 -0.055 0.000 1.112 341 S CA -0.804 57.338 58.200 -0.095 0.000 1.043 341 S CB 1.808 64.996 63.200 -0.020 0.000 1.054 341 S HN 0.710 nan 8.310 nan 0.000 0.516 342 D N 0.183 120.560 120.400 -0.039 0.000 2.745 342 D HA 0.271 4.912 4.640 0.002 0.000 0.221 342 D C -0.334 175.954 176.300 -0.020 0.000 1.237 342 D CA -0.533 53.457 54.000 -0.017 0.000 0.781 342 D CB 1.889 42.720 40.800 0.051 0.000 1.575 342 D HN 0.713 nan 8.370 nan 0.000 0.482 343 V N 0.851 120.755 119.914 -0.017 0.000 2.928 343 V HA 0.549 4.670 4.120 0.002 0.000 0.307 343 V C 0.293 176.369 176.094 -0.030 0.000 1.105 343 V CA 0.005 62.291 62.300 -0.023 0.000 1.223 343 V CB 0.573 32.385 31.823 -0.019 0.000 0.930 343 V HN 0.458 nan 8.190 nan 0.000 0.499 344 S N 1.765 117.442 115.700 -0.040 0.000 2.677 344 S HA 0.840 5.311 4.470 0.002 0.000 0.304 344 S C 0.034 174.601 174.600 -0.056 0.000 1.108 344 S CA -0.204 57.967 58.200 -0.049 0.000 0.944 344 S CB 1.729 64.901 63.200 -0.046 0.000 1.127 344 S HN 1.490 nan 8.310 nan 0.000 0.511 345 A N 1.075 123.856 122.820 -0.065 0.000 2.354 345 A HA 0.671 4.992 4.320 0.002 0.000 0.281 345 A C 0.300 177.842 177.584 -0.069 0.000 1.174 345 A CA -0.484 51.508 52.037 -0.075 0.000 0.828 345 A CB -0.423 18.525 19.000 -0.088 0.000 1.099 345 A HN 0.965 nan 8.150 nan 0.000 0.516 346 A N 2.410 125.191 122.820 -0.065 0.000 2.340 346 A HA 0.543 4.864 4.320 0.002 0.000 0.268 346 A C -0.089 177.440 177.584 -0.092 0.000 1.100 346 A CA -0.479 51.519 52.037 -0.064 0.000 0.803 346 A CB -0.002 18.985 19.000 -0.020 0.000 1.043 346 A HN 1.080 nan 8.150 nan 0.000 0.488 347 F N 2.266 122.012 119.950 -0.338 0.000 2.571 347 F HA 0.115 4.643 4.527 0.002 0.000 0.384 347 F C 0.338 176.051 175.800 -0.146 0.000 1.058 347 F CA 0.462 58.257 58.000 -0.342 0.000 1.200 347 F CB 0.359 38.899 39.000 -0.768 0.000 1.077 347 F HN 0.571 nan 8.300 nan 0.000 0.558 348 D N 9.076 129.108 120.400 -0.613 0.000 2.280 348 D HA 0.211 4.852 4.640 0.002 0.000 0.236 348 D C -1.753 174.273 176.300 -0.456 0.000 1.082 348 D CA -2.215 51.590 54.000 -0.325 0.000 0.834 348 D CB 1.858 42.575 40.800 -0.138 0.000 1.100 348 D HN 0.302 nan 8.370 nan 0.000 0.486 349 P HA -0.061 nan 4.420 nan 0.000 0.236 349 P C 0.555 177.804 177.300 -0.085 0.000 1.172 349 P CA 0.417 63.525 63.100 0.015 0.000 0.759 349 P CB 0.633 32.421 31.700 0.147 0.000 0.843 350 N N -0.871 117.739 118.700 -0.150 0.000 2.409 350 N HA -0.021 4.720 4.740 0.002 0.000 0.174 350 N C -0.146 174.965 175.510 -0.665 0.000 1.037 350 N CA 0.770 53.612 53.050 -0.347 0.000 0.898 350 N CB 0.091 38.401 38.487 -0.294 0.000 1.010 350 N HN 0.284 nan 8.380 nan 0.000 0.445 351 Y N 0.315 120.507 120.300 -0.180 0.000 2.628 351 Y HA 0.326 4.877 4.550 0.001 0.000 0.354 351 Y C -1.775 173.959 175.900 -0.276 0.000 1.061 351 Y CA -1.603 56.395 58.100 -0.169 0.000 1.251 351 Y CB 1.664 40.038 38.460 -0.143 0.000 1.098 351 Y HN -0.015 nan 8.280 nan 0.000 0.626 352 P HA -0.060 nan 4.420 nan 0.000 0.221 352 P C 0.429 177.783 177.300 0.090 0.000 1.155 352 P CA 1.076 64.129 63.100 -0.078 0.000 0.812 352 P CB 0.599 32.420 31.700 0.201 0.000 0.801 353 N N 0.228 118.974 118.700 0.077 0.000 2.635 353 N HA -0.060 4.681 4.740 0.002 0.000 0.191 353 N C 1.583 177.136 175.510 0.071 0.000 1.155 353 N CA 0.365 53.466 53.050 0.086 0.000 0.927 353 N CB -0.401 38.126 38.487 0.068 0.000 0.976 353 N HN 0.102 nan 8.380 nan 0.000 0.448 354 V N -0.168 119.775 119.914 0.049 0.000 3.354 354 V HA 0.189 4.310 4.120 0.002 0.000 0.258 354 V C 0.634 176.752 176.094 0.040 0.000 1.159 354 V CA 0.620 62.936 62.300 0.027 0.000 1.125 354 V CB 0.091 31.907 31.823 -0.012 0.000 0.774 354 V HN 0.113 nan 8.190 nan 0.000 0.464 355 M N -0.739 118.913 119.600 0.087 0.000 2.716 355 M HA 0.399 4.881 4.480 0.002 0.000 0.307 355 M C 0.529 176.944 176.300 0.192 0.000 1.223 355 M CA -0.342 55.042 55.300 0.140 0.000 0.871 355 M CB 1.894 34.602 32.600 0.180 0.000 1.739 355 M HN -0.197 nan 8.290 nan 0.000 0.475 356 E N 1.023 121.317 120.200 0.156 0.000 2.463 356 E HA -0.066 4.285 4.350 0.002 0.000 0.191 356 E C 0.324 177.006 176.600 0.138 0.000 1.083 356 E CA 0.397 56.878 56.400 0.134 0.000 0.872 356 E CB 0.206 29.970 29.700 0.106 0.000 0.966 356 E HN 0.643 nan 8.360 nan 0.000 0.491 357 K N -0.058 120.449 120.400 0.178 0.000 11.088 357 K HA -0.281 4.040 4.320 0.002 0.000 0.518 357 K C 0.064 176.742 176.600 0.130 0.000 0.411 357 K CA 2.154 58.481 56.287 0.066 0.000 1.873 357 K CB -0.936 31.580 32.500 0.027 0.000 0.794 357 K HN 0.127 nan 8.250 nan 0.000 1.246 358 R N 1.165 121.722 120.500 0.095 0.000 2.641 358 R HA 0.209 4.550 4.340 0.002 0.000 0.269 358 R C 0.113 176.487 176.300 0.124 0.000 1.074 358 R CA 0.636 56.799 56.100 0.105 0.000 1.133 358 R CB 0.100 30.444 30.300 0.072 0.000 1.029 358 R HN 0.596 nan 8.270 nan 0.000 0.488 359 N N -0.116 118.659 118.700 0.125 0.000 2.776 359 N HA -0.156 4.585 4.740 0.002 0.000 0.249 359 N C -1.351 174.207 175.510 0.080 0.000 1.111 359 N CA 1.117 54.223 53.050 0.094 0.000 0.711 359 N CB -0.779 37.765 38.487 0.094 0.000 1.065 359 N HN 0.450 nan 8.380 nan 0.000 0.556 360 S N -0.475 115.293 115.700 0.115 0.000 2.541 360 S HA 0.703 5.174 4.470 0.002 0.000 0.280 360 S C 0.006 174.631 174.600 0.041 0.000 1.112 360 S CA -0.463 57.773 58.200 0.060 0.000 0.925 360 S CB 2.516 65.754 63.200 0.063 0.000 1.067 360 S HN 0.436 nan 8.310 nan 0.000 0.479 361 A N 2.025 124.825 122.820 -0.034 0.000 2.388 361 A HA 0.637 4.958 4.320 0.002 0.000 0.257 361 A C -1.276 176.245 177.584 -0.105 0.000 1.095 361 A CA 0.118 52.151 52.037 -0.008 0.000 0.791 361 A CB -0.118 18.871 19.000 -0.020 0.000 1.029 361 A HN 0.693 nan 8.150 nan 0.000 0.489 362 Y N 0.592 120.906 120.300 0.025 0.000 2.468 362 Y HA 0.400 4.951 4.550 0.002 0.000 0.342 362 Y C 0.258 176.203 175.900 0.075 0.000 1.021 362 Y CA -0.647 57.495 58.100 0.070 0.000 1.079 362 Y CB 1.792 40.272 38.460 0.032 0.000 1.226 362 Y HN 0.589 nan 8.280 nan 0.000 0.460 363 L N 3.117 124.474 121.223 0.225 0.000 2.742 363 L HA 0.193 4.534 4.340 0.002 0.000 0.275 363 L C 0.931 177.942 176.870 0.235 0.000 1.141 363 L CA 1.306 56.264 54.840 0.196 0.000 0.987 363 L CB -0.502 41.672 42.059 0.192 0.000 1.319 363 L HN 1.060 nan 8.230 nan 0.000 0.478 364 G N 2.606 111.520 108.800 0.189 0.000 2.184 364 G HA2 -0.235 3.726 3.960 0.002 0.000 0.206 364 G HA3 -0.235 3.726 3.960 0.002 0.000 0.206 364 G C 0.688 175.640 174.900 0.087 0.000 0.995 364 G CA -0.223 44.990 45.100 0.189 0.000 0.651 364 G HN 0.578 nan 8.290 nan 0.000 0.511 365 K N 0.934 121.379 120.400 0.075 0.000 2.596 365 K HA 0.468 4.789 4.320 0.002 0.000 0.211 365 K C 1.304 177.883 176.600 -0.036 0.000 1.046 365 K CA 0.465 56.758 56.287 0.011 0.000 1.202 365 K CB 0.277 32.791 32.500 0.024 0.000 0.925 365 K HN 1.352 nan 8.250 nan 0.000 0.486 366 G N 1.699 110.476 108.800 -0.039 0.000 2.627 366 G HA2 -0.244 3.717 3.960 0.002 0.000 0.214 366 G HA3 -0.244 3.717 3.960 0.002 0.000 0.214 366 G C -0.592 174.315 174.900 0.012 0.000 1.331 366 G CA -0.795 44.287 45.100 -0.029 0.000 0.891 366 G HN 0.247 nan 8.290 nan 0.000 0.539 367 I N 0.035 120.641 120.570 0.060 0.000 2.638 367 I HA 0.475 4.646 4.170 0.002 0.000 0.286 367 I C 0.759 176.963 176.117 0.144 0.000 1.088 367 I CA -0.745 60.584 61.300 0.047 0.000 1.397 367 I CB 0.803 38.820 38.000 0.029 0.000 1.414 367 I HN 0.481 nan 8.210 nan 0.000 0.566 368 V N 7.280 127.211 119.914 0.028 0.000 2.539 368 V HA 0.351 4.472 4.120 0.002 0.000 0.292 368 V C -0.552 175.513 176.094 -0.049 0.000 1.045 368 V CA -0.349 61.983 62.300 0.053 0.000 0.945 368 V CB 1.329 33.143 31.823 -0.016 0.000 0.993 368 V HN 0.436 nan 8.190 nan 0.000 0.464 369 F N 2.739 122.692 119.950 0.005 0.000 2.507 369 F HA 0.539 5.067 4.527 0.002 0.000 0.325 369 F C 0.313 176.080 175.800 -0.055 0.000 1.116 369 F CA -0.649 57.337 58.000 -0.024 0.000 0.930 369 F CB 1.965 40.950 39.000 -0.025 0.000 1.146 369 F HN 0.402 nan 8.300 nan 0.000 0.447 370 N N 3.949 122.670 118.700 0.035 0.000 2.573 370 N HA 0.140 4.882 4.740 0.002 0.000 0.262 370 N C 0.659 176.141 175.510 -0.046 0.000 1.029 370 N CA -0.425 52.592 53.050 -0.056 0.000 0.882 370 N CB 2.143 40.580 38.487 -0.084 0.000 1.204 370 N HN 0.678 nan 8.380 nan 0.000 0.519 371 K N 2.016 122.360 120.400 -0.093 0.000 2.032 371 K HA -0.144 4.177 4.320 0.002 0.000 0.209 371 K C -0.116 176.522 176.600 0.063 0.000 1.048 371 K CA 1.626 57.918 56.287 0.008 0.000 0.927 371 K CB 0.137 32.668 32.500 0.052 0.000 0.712 371 K HN 0.614 nan 8.250 nan 0.000 0.441 372 Y N -2.020 118.317 120.300 0.061 0.000 2.581 372 Y HA 0.534 5.085 4.550 0.002 0.000 0.345 372 Y C -1.267 174.654 175.900 0.035 0.000 1.036 372 Y CA -1.078 57.048 58.100 0.044 0.000 1.042 372 Y CB 1.806 40.287 38.460 0.035 0.000 1.289 372 Y HN -0.062 nan 8.280 nan 0.000 0.471 373 T N -0.695 113.992 114.554 0.222 0.000 3.505 373 T HA 0.615 4.966 4.350 0.002 0.000 0.308 373 T C -0.354 174.416 174.700 0.116 0.000 0.767 373 T CA -0.170 62.009 62.100 0.132 0.000 1.194 373 T CB 0.148 69.044 68.868 0.046 0.000 0.997 373 T HN 1.345 nan 8.240 nan 0.000 0.504 374 G N 1.267 110.145 108.800 0.129 0.000 3.302 374 G HA2 0.818 4.780 3.960 0.002 0.000 0.170 374 G HA3 0.818 4.780 3.960 0.002 0.000 0.170 374 G C -0.429 174.495 174.900 0.039 0.000 1.119 374 G CA -0.382 44.752 45.100 0.058 0.000 0.826 374 G HN 0.589 nan 8.290 nan 0.000 0.646 375 S N -1.115 114.593 115.700 0.014 0.000 4.413 375 S HA 0.379 4.850 4.470 0.002 0.000 0.213 375 S C 0.081 174.681 174.600 0.000 0.000 1.104 375 S CA -0.699 57.505 58.200 0.006 0.000 1.790 375 S CB 0.185 63.381 63.200 -0.007 0.000 0.973 375 S HN 0.250 nan 8.310 nan 0.000 0.757 376 R N 2.333 122.827 120.500 -0.010 0.000 2.842 376 R HA 0.249 4.590 4.340 0.002 0.000 0.260 376 R C 0.496 176.780 176.300 -0.027 0.000 1.495 376 R CA 0.709 56.800 56.100 -0.015 0.000 1.024 376 R CB -1.201 29.089 30.300 -0.016 0.000 1.147 376 R HN 0.948 nan 8.270 nan 0.000 0.553 377 G N 2.131 110.912 108.800 -0.033 0.000 2.325 377 G HA2 -0.308 3.653 3.960 0.002 0.000 0.248 377 G HA3 -0.308 3.653 3.960 0.002 0.000 0.248 377 G C 0.268 175.118 174.900 -0.084 0.000 1.108 377 G CA 0.064 45.127 45.100 -0.061 0.000 0.881 377 G HN 0.685 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 -0.228 4.093 4.320 0.002 0.000 0.300 378 K C 0.906 177.479 176.600 -0.046 0.000 1.230 378 K CA 1.008 57.252 56.287 -0.071 0.000 0.884 378 K CB -1.621 30.768 32.500 -0.184 0.000 1.242 378 K HN 1.273 nan 8.250 nan 0.000 0.467 379 S N 0.509 116.182 115.700 -0.045 0.000 2.537 379 S HA 0.340 4.811 4.470 0.002 0.000 0.286 379 S C 0.996 175.556 174.600 -0.067 0.000 1.299 379 S CA 0.815 58.981 58.200 -0.056 0.000 1.067 379 S CB 0.611 63.781 63.200 -0.049 0.000 0.864 379 S HN 0.767 nan 8.310 nan 0.000 0.494 380 G N 3.443 112.178 108.800 -0.110 0.000 2.387 380 G HA2 -0.113 3.848 3.960 0.002 0.000 0.270 380 G HA3 -0.113 3.848 3.960 0.002 0.000 0.270 380 G C 0.165 174.963 174.900 -0.170 0.000 0.957 380 G CA 0.063 45.054 45.100 -0.181 0.000 1.352 380 G HN 2.115 nan 8.290 nan 0.000 0.457 381 C N 0.049 119.250 119.300 -0.166 0.000 3.197 381 C HA 0.707 5.168 4.460 0.002 0.000 0.343 381 C C -0.135 174.863 174.990 0.013 0.000 1.291 381 C CA -1.139 57.855 59.018 -0.041 0.000 1.191 381 C CB 1.454 29.219 27.740 0.043 0.000 1.444 381 C HN 1.039 nan 8.230 nan 0.000 0.468 382 N N 0.961 119.730 118.700 0.115 0.000 2.514 382 N HA 0.343 5.084 4.740 0.002 0.000 0.277 382 N C -1.364 174.216 175.510 0.116 0.000 1.126 382 N CA 0.403 53.525 53.050 0.120 0.000 0.978 382 N CB 1.363 39.939 38.487 0.148 0.000 1.106 382 N HN 0.892 nan 8.380 nan 0.000 0.461 383 D N 1.935 122.397 120.400 0.104 0.000 2.461 383 D HA 0.385 5.026 4.640 0.002 0.000 0.240 383 D C -0.529 175.843 176.300 0.120 0.000 1.094 383 D CA -0.426 53.654 54.000 0.134 0.000 0.868 383 D CB 1.061 41.927 40.800 0.110 0.000 1.062 383 D HN 0.617 nan 8.370 nan 0.000 0.530 384 A N 4.074 126.978 122.820 0.139 0.000 2.540 384 A HA 0.172 4.493 4.320 0.002 0.000 0.239 384 A C 0.425 178.097 177.584 0.147 0.000 1.061 384 A CA -0.223 51.906 52.037 0.153 0.000 0.758 384 A CB 0.149 19.265 19.000 0.195 0.000 0.991 384 A HN 0.651 nan 8.150 nan 0.000 0.502 385 N N 3.762 122.550 118.700 0.146 0.000 2.530 385 N HA 0.165 4.906 4.740 0.002 0.000 0.273 385 N C -1.648 173.945 175.510 0.138 0.000 1.173 385 N CA -1.383 51.741 53.050 0.124 0.000 0.967 385 N CB 0.934 39.479 38.487 0.097 0.000 1.109 385 N HN 0.437 nan 8.380 nan 0.000 0.453 386 P HA -0.188 nan 4.420 nan 0.000 0.215 386 P C 0.928 178.261 177.300 0.055 0.000 1.153 386 P CA 1.521 64.660 63.100 0.065 0.000 0.853 386 P CB 0.327 32.060 31.700 0.055 0.000 0.788 387 E N -0.247 119.997 120.200 0.073 0.000 2.097 387 E HA -0.245 4.107 4.350 0.002 0.000 0.196 387 E C 2.217 178.880 176.600 0.105 0.000 1.000 387 E CA 1.306 57.748 56.400 0.071 0.000 0.804 387 E CB -1.676 28.068 29.700 0.074 0.000 0.740 387 E HN 0.308 nan 8.360 nan 0.000 0.454 388 Y N 1.811 122.113 120.300 0.004 0.000 2.220 388 Y HA -0.036 4.515 4.550 0.002 0.000 0.291 388 Y C 2.325 178.219 175.900 -0.010 0.000 1.129 388 Y CA 0.870 58.977 58.100 0.012 0.000 1.161 388 Y CB -0.302 38.175 38.460 0.028 0.000 0.997 388 Y HN -0.103 nan 8.280 nan 0.000 0.522 389 I N 0.058 120.584 120.570 -0.073 0.000 2.127 389 I HA -0.367 3.804 4.170 0.002 0.000 0.241 389 I C 2.696 178.630 176.117 -0.306 0.000 1.075 389 I CA 1.372 62.531 61.300 -0.235 0.000 1.334 389 I CB -0.944 36.988 38.000 -0.113 0.000 1.040 389 I HN 0.291 nan 8.210 nan 0.000 0.405 390 A N 0.435 123.151 122.820 -0.173 0.000 1.892 390 A HA -0.258 4.063 4.320 0.002 0.000 0.218 390 A C 2.255 179.726 177.584 -0.188 0.000 1.188 390 A CA 1.818 53.760 52.037 -0.159 0.000 0.631 390 A CB -0.568 18.390 19.000 -0.070 0.000 0.822 390 A HN 0.383 nan 8.150 nan 0.000 0.447 391 E N -0.037 120.067 120.200 -0.161 0.000 2.038 391 E HA -0.194 4.157 4.350 0.002 0.000 0.195 391 E C 2.079 178.553 176.600 -0.210 0.000 1.000 391 E CA 1.331 57.647 56.400 -0.139 0.000 0.803 391 E CB -0.537 29.120 29.700 -0.071 0.000 0.750 391 E HN 0.697 nan 8.360 nan 0.000 0.448 392 L N 0.348 121.357 121.223 -0.357 0.000 2.079 392 L HA -0.213 4.128 4.340 0.002 0.000 0.210 392 L C 2.692 179.282 176.870 -0.466 0.000 1.081 392 L CA 1.212 55.824 54.840 -0.380 0.000 0.752 392 L CB -0.373 41.378 42.059 -0.513 0.000 0.896 392 L HN 0.069 nan 8.230 nan 0.000 0.433 393 R N -0.347 119.820 120.500 -0.556 0.000 2.088 393 R HA -0.194 4.147 4.340 0.002 0.000 0.232 393 R C 2.455 178.595 176.300 -0.267 0.000 1.136 393 R CA 1.635 57.389 56.100 -0.575 0.000 0.926 393 R CB -0.478 29.565 30.300 -0.429 0.000 0.837 393 R HN 0.243 nan 8.270 nan 0.000 0.429 394 R N 1.058 121.456 120.500 -0.169 0.000 2.112 394 R HA -0.208 4.133 4.340 0.002 0.000 0.242 394 R C 2.249 178.514 176.300 -0.058 0.000 1.137 394 R CA 2.017 58.069 56.100 -0.079 0.000 0.944 394 R CB -0.452 29.811 30.300 -0.060 0.000 0.857 394 R HN 0.228 nan 8.270 nan 0.000 0.435 395 I N 0.883 121.410 120.570 -0.071 0.000 2.127 395 I HA -0.307 3.865 4.170 0.002 0.000 0.241 395 I C 1.926 178.037 176.117 -0.010 0.000 1.075 395 I CA 1.262 62.549 61.300 -0.022 0.000 1.334 395 I CB -0.277 37.733 38.000 0.016 0.000 1.040 395 I HN 0.219 nan 8.210 nan 0.000 0.405 396 L N 0.363 121.549 121.223 -0.060 0.000 2.737 396 L HA -0.039 4.302 4.340 0.002 0.000 0.246 396 L C 1.714 178.624 176.870 0.067 0.000 1.153 396 L CA 0.173 55.007 54.840 -0.010 0.000 0.920 396 L CB -0.442 41.550 42.059 -0.110 0.000 1.090 396 L HN 0.186 nan 8.230 nan 0.000 0.430 397 S N -1.361 114.365 115.700 0.044 0.000 2.691 397 S HA -0.002 4.469 4.470 0.002 0.000 0.241 397 S C 1.868 176.500 174.600 0.053 0.000 1.077 397 S CA -0.234 58.013 58.200 0.078 0.000 0.900 397 S CB 0.270 63.507 63.200 0.062 0.000 0.805 397 S HN 0.265 nan 8.310 nan 0.000 0.529 398 K N 1.949 122.369 120.400 0.033 0.000 1.978 398 K HA -0.085 4.237 4.320 0.002 0.000 0.214 398 K C 1.009 177.631 176.600 0.036 0.000 1.049 398 K CA 1.475 57.779 56.287 0.029 0.000 0.939 398 K CB -0.361 32.151 32.500 0.020 0.000 0.721 398 K HN 0.159 nan 8.250 nan 0.000 0.441 399 E N 1.590 121.813 120.200 0.038 0.000 2.526 399 E HA -0.050 4.302 4.350 0.002 0.000 0.198 399 E C 0.857 177.484 176.600 0.046 0.000 1.091 399 E CA 0.322 56.747 56.400 0.040 0.000 0.880 399 E CB -0.197 29.527 29.700 0.040 0.000 0.873 399 E HN 0.437 nan 8.360 nan 0.000 0.527 400 S N -0.839 114.894 115.700 0.055 0.000 3.973 400 S HA -0.302 4.169 4.470 0.002 0.000 0.627 400 S C -0.169 174.480 174.600 0.081 0.000 2.126 400 S CA 0.767 59.006 58.200 0.064 0.000 4.069 400 S CB -0.865 62.368 63.200 0.054 0.000 0.220 400 S HN 0.386 nan 8.310 nan 0.000 0.739 401 V N 0.634 120.583 119.914 0.059 0.000 3.345 401 V HA -0.117 4.004 4.120 0.002 0.000 0.481 401 V C -0.236 175.929 176.094 0.118 0.000 0.682 401 V CA 0.740 63.073 62.300 0.056 0.000 2.024 401 V CB -1.600 30.259 31.823 0.060 0.000 2.475 401 V HN 0.959 nan 8.190 nan 0.000 0.501 402 N N 5.913 124.633 118.700 0.033 0.000 2.499 402 N HA 0.740 5.481 4.740 0.002 0.000 0.281 402 N C -0.327 175.257 175.510 0.123 0.000 1.098 402 N CA -0.277 52.771 53.050 -0.003 0.000 0.979 402 N CB 0.851 39.265 38.487 -0.121 0.000 1.121 402 N HN 0.802 nan 8.380 nan 0.000 0.466 403 W N 0.860 122.178 121.300 0.029 0.000 3.033 403 W HA 0.538 5.199 4.660 0.002 0.000 0.336 403 W C -1.285 175.239 176.519 0.007 0.000 1.173 403 W CA -0.958 56.423 57.345 0.060 0.000 1.185 403 W CB 0.675 30.181 29.460 0.076 0.000 1.425 403 W HN 0.512 nan 8.180 nan 0.000 0.536 404 Q N 0.867 120.733 119.800 0.110 0.000 2.418 404 Q HA 0.545 4.886 4.340 0.002 0.000 0.282 404 Q C -1.683 174.275 176.000 -0.070 0.000 1.044 404 Q CA -0.693 54.858 55.803 -0.419 0.000 0.813 404 Q CB 2.634 31.111 28.738 -0.435 0.000 1.428 404 Q HN 0.381 nan 8.270 nan 0.000 0.402 405 T N 0.324 114.719 114.554 -0.264 0.000 2.867 405 T HA 0.812 5.164 4.350 0.002 0.000 0.282 405 T C -1.056 173.606 174.700 -0.063 0.000 1.000 405 T CA 0.071 62.175 62.100 0.008 0.000 1.042 405 T CB 1.161 70.101 68.868 0.119 0.000 0.973 405 T HN 0.740 nan 8.240 nan 0.000 0.465 406 A N 3.527 126.332 122.820 -0.026 0.000 2.532 406 A HA 0.848 5.169 4.320 0.002 0.000 0.290 406 A C -0.953 176.589 177.584 -0.069 0.000 1.143 406 A CA -0.749 51.268 52.037 -0.034 0.000 0.728 406 A CB 1.668 20.652 19.000 -0.027 0.000 1.317 406 A HN 0.796 nan 8.150 nan 0.000 0.414 407 E N -0.210 119.964 120.200 -0.043 0.000 2.314 407 E HA 0.456 4.808 4.350 0.002 0.000 0.272 407 E C -1.837 174.759 176.600 -0.007 0.000 0.884 407 E CA -0.775 55.596 56.400 -0.049 0.000 0.753 407 E CB 1.871 31.574 29.700 0.006 0.000 1.213 407 E HN 0.530 nan 8.360 nan 0.000 0.432 408 L N 4.294 125.516 121.223 -0.001 0.000 2.404 408 L HA 0.384 4.725 4.340 0.002 0.000 0.277 408 L C 0.087 176.965 176.870 0.015 0.000 1.184 408 L CA 1.167 56.005 54.840 -0.002 0.000 1.013 408 L CB -0.196 41.856 42.059 -0.011 0.000 1.318 408 L HN 0.690 nan 8.230 nan 0.000 0.435 409 G N 3.692 112.504 108.800 0.019 0.000 2.750 409 G HA2 -0.252 3.709 3.960 0.002 0.000 0.686 409 G HA3 -0.252 3.709 3.960 0.002 0.000 0.686 409 G C -0.394 174.537 174.900 0.052 0.000 1.395 409 G CA -0.222 44.895 45.100 0.029 0.000 0.918 409 G HN 0.960 nan 8.290 nan 0.000 0.594 410 K N 1.895 122.331 120.400 0.059 0.000 2.320 410 K HA 0.370 4.691 4.320 0.002 0.000 0.273 410 K C 1.672 178.306 176.600 0.057 0.000 1.146 410 K CA -0.180 56.147 56.287 0.066 0.000 1.144 410 K CB 0.280 32.819 32.500 0.065 0.000 0.878 410 K HN 1.338 nan 8.250 nan 0.000 0.458 411 V N 1.747 121.703 119.914 0.070 0.000 0.689 411 V HA -0.450 3.672 4.120 0.002 0.000 0.092 411 V C 0.987 177.107 176.094 0.043 0.000 0.824 411 V CA 2.097 64.434 62.300 0.062 0.000 3.107 411 V CB -0.866 30.986 31.823 0.048 0.000 0.218 411 V HN 0.982 nan 8.190 nan 0.000 0.142 412 D N 0.710 121.128 120.400 0.029 0.000 2.924 412 D HA 0.030 4.671 4.640 0.002 0.000 0.239 412 D C 1.205 177.515 176.300 0.016 0.000 1.198 412 D CA 0.398 54.409 54.000 0.019 0.000 0.958 412 D CB 0.377 41.185 40.800 0.013 0.000 1.169 412 D HN 0.448 nan 8.370 nan 0.000 0.438 413 Q N -0.255 119.555 119.800 0.018 0.000 2.263 413 Q HA 0.204 4.545 4.340 0.002 0.000 0.218 413 Q C 1.091 177.090 176.000 -0.002 0.000 0.992 413 Q CA 0.240 56.049 55.803 0.009 0.000 0.844 413 Q CB -0.375 28.370 28.738 0.011 0.000 1.126 413 Q HN 0.273 nan 8.270 nan 0.000 0.547 414 G N -0.474 108.322 108.800 -0.006 0.000 2.502 414 G HA2 0.524 4.485 3.960 0.002 0.000 0.305 414 G HA3 0.524 4.485 3.960 0.002 0.000 0.305 414 G C -0.362 174.534 174.900 -0.008 0.000 1.190 414 G CA 0.087 45.176 45.100 -0.017 0.000 0.933 414 G HN 0.293 nan 8.290 nan 0.000 0.503 415 G N -1.838 106.953 108.800 -0.015 0.000 2.461 415 G HA2 0.703 4.664 3.960 0.002 0.000 0.329 415 G HA3 0.703 4.664 3.960 0.002 0.000 0.329 415 G C -0.214 174.681 174.900 -0.008 0.000 1.170 415 G CA -0.021 45.075 45.100 -0.008 0.000 0.935 415 G HN 1.062 nan 8.290 nan 0.000 0.492 416 G N -2.301 106.501 108.800 0.004 0.000 2.725 416 G HA2 0.756 4.718 3.960 0.002 0.000 0.288 416 G HA3 0.756 4.718 3.960 0.002 0.000 0.288 416 G C -0.603 174.308 174.900 0.019 0.000 1.399 416 G CA -0.244 44.861 45.100 0.009 0.000 0.859 416 G HN 1.671 nan 8.290 nan 0.000 0.479 417 G N -0.091 108.730 108.800 0.034 0.000 2.213 417 G HA2 0.558 4.519 3.960 0.002 0.000 0.249 417 G HA3 0.558 4.519 3.960 0.002 0.000 0.249 417 G C -0.347 174.604 174.900 0.086 0.000 2.618 417 G CA 0.301 45.441 45.100 0.067 0.000 0.788 417 G HN 1.246 nan 8.290 nan 0.000 0.498 418 T N -0.198 114.421 114.554 0.108 0.000 2.927 418 T HA 0.600 4.951 4.350 0.002 0.000 0.281 418 T C 1.672 176.403 174.700 0.051 0.000 0.998 418 T CA -0.449 61.692 62.100 0.068 0.000 1.019 418 T CB 1.492 70.387 68.868 0.045 0.000 1.061 418 T HN 1.137 nan 8.240 nan 0.000 0.518 419 I N -0.876 119.661 120.570 -0.055 0.000 3.620 419 I HA 0.364 4.536 4.170 0.002 0.000 0.305 419 I C 1.865 177.831 176.117 -0.252 0.000 1.243 419 I CA -0.294 60.876 61.300 -0.218 0.000 1.196 419 I CB -0.804 37.095 38.000 -0.169 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.948 124.698 122.820 -0.117 0.000 1.929 420 A HA -0.172 4.149 4.320 0.002 0.000 0.216 420 A C 2.183 179.719 177.584 -0.080 0.000 1.176 420 A CA 1.534 53.524 52.037 -0.079 0.000 0.628 420 A CB -0.869 18.132 19.000 0.002 0.000 0.816 420 A HN 0.781 nan 8.150 nan 0.000 0.444 421 Y N -0.796 119.474 120.300 -0.050 0.000 2.439 421 Y HA 0.060 4.611 4.550 0.002 0.000 0.292 421 Y C 1.650 177.497 175.900 -0.087 0.000 1.130 421 Y CA 0.682 58.748 58.100 -0.056 0.000 1.254 421 Y CB -0.700 37.734 38.460 -0.044 0.000 1.000 421 Y HN 0.206 nan 8.280 nan 0.000 0.554 422 I N 0.441 120.501 120.570 -0.849 0.000 2.264 422 I HA -0.277 3.894 4.170 0.002 0.000 0.248 422 I C 2.101 178.011 176.117 -0.346 0.000 1.111 422 I CA 1.569 62.483 61.300 -0.642 0.000 1.382 422 I CB -0.274 37.349 38.000 -0.628 0.000 1.060 422 I HN 0.328 nan 8.210 nan 0.000 0.418 423 L N -0.100 120.969 121.223 -0.256 0.000 2.463 423 L HA 0.136 4.477 4.340 0.002 0.000 0.219 423 L C 2.587 179.441 176.870 -0.027 0.000 1.088 423 L CA 0.331 55.093 54.840 -0.129 0.000 0.849 423 L CB -0.268 41.690 42.059 -0.169 0.000 1.012 423 L HN 0.132 nan 8.230 nan 0.000 0.468 424 A N -0.252 122.534 122.820 -0.057 0.000 2.172 424 A HA -0.210 4.111 4.320 0.002 0.000 0.216 424 A C 2.053 179.632 177.584 -0.009 0.000 1.154 424 A CA 1.105 53.136 52.037 -0.010 0.000 0.701 424 A CB -0.399 18.604 19.000 0.005 0.000 0.789 424 A HN 0.435 nan 8.150 nan 0.000 0.465 425 E N -1.283 118.853 120.200 -0.106 0.000 2.331 425 E HA -0.208 4.143 4.350 0.002 0.000 0.199 425 E C 1.060 177.559 176.600 -0.168 0.000 1.008 425 E CA 1.072 57.371 56.400 -0.168 0.000 0.843 425 E CB -0.173 29.344 29.700 -0.305 0.000 0.761 425 E HN 0.861 nan 8.360 nan 0.000 0.507 426 Y N -1.466 118.860 120.300 0.043 0.000 2.420 426 Y HA 0.114 4.666 4.550 0.002 0.000 0.292 426 Y C 1.774 177.791 175.900 0.195 0.000 1.119 426 Y CA 0.451 58.618 58.100 0.111 0.000 1.229 426 Y CB 0.923 39.458 38.460 0.124 0.000 1.026 426 Y HN 0.207 nan 8.280 nan 0.000 0.554 427 G N -0.652 108.285 108.800 0.228 0.000 2.227 427 G HA2 -0.203 3.759 3.960 0.002 0.000 0.168 427 G HA3 -0.203 3.759 3.960 0.002 0.000 0.168 427 G C 0.228 175.018 174.900 -0.183 0.000 1.006 427 G CA -0.379 44.779 45.100 0.098 0.000 0.684 427 G HN 0.072 nan 8.290 nan 0.000 0.489 428 M N 0.492 120.054 119.600 -0.065 0.000 2.198 428 M HA 0.246 4.727 4.480 0.002 0.000 0.292 428 M C 0.563 176.725 176.300 -0.229 0.000 1.150 428 M CA 0.639 55.857 55.300 -0.137 0.000 1.168 428 M CB 0.171 32.743 32.600 -0.047 0.000 1.388 428 M HN -0.025 nan 8.290 nan 0.000 0.447 429 Q N 1.857 121.442 119.800 -0.357 0.000 2.509 429 Q HA 0.413 4.754 4.340 0.002 0.000 0.236 429 Q C -1.197 174.397 176.000 -0.677 0.000 1.073 429 Q CA -0.185 55.227 55.803 -0.651 0.000 0.867 429 Q CB 0.689 28.773 28.738 -1.089 0.000 1.181 429 Q HN 0.439 nan 8.270 nan 0.000 0.526 430 V N 2.809 122.558 119.914 -0.275 0.000 2.975 430 V HA 0.668 4.789 4.120 0.002 0.000 0.318 430 V C 0.092 176.252 176.094 0.109 0.000 1.077 430 V CA -0.915 61.348 62.300 -0.062 0.000 1.000 430 V CB 2.316 34.114 31.823 -0.041 0.000 1.066 430 V HN 0.660 nan 8.190 nan 0.000 0.452 431 I N 0.130 120.785 120.570 0.142 0.000 2.828 431 I HA 0.376 4.547 4.170 0.002 0.000 0.295 431 I C -1.566 174.545 176.117 -0.009 0.000 1.459 431 I CA -0.413 60.969 61.300 0.138 0.000 1.015 431 I CB 2.411 40.575 38.000 0.273 0.000 1.345 431 I HN 0.587 nan 8.210 nan 0.000 0.449 432 D N 5.843 126.220 120.400 -0.038 0.000 2.277 432 D HA 0.364 5.005 4.640 0.002 0.000 0.249 432 D C -0.751 175.389 176.300 -0.267 0.000 1.134 432 D CA 0.133 54.065 54.000 -0.112 0.000 0.863 432 D CB 1.355 42.120 40.800 -0.059 0.000 1.143 432 D HN 0.417 nan 8.370 nan 0.000 0.458 433 C N 1.074 120.197 119.300 -0.296 0.000 3.157 433 C HA 0.980 5.441 4.460 0.002 0.000 0.368 433 C C 0.610 175.491 174.990 -0.181 0.000 1.623 433 C CA -0.265 58.510 59.018 -0.405 0.000 1.530 433 C CB 1.456 28.941 27.740 -0.425 0.000 2.152 433 C HN 0.830 nan 8.230 nan 0.000 0.456 434 G N -0.538 108.181 108.800 -0.135 0.000 2.351 434 G HA2 0.345 4.306 3.960 0.002 0.000 0.353 434 G HA3 0.345 4.306 3.960 0.002 0.000 0.353 434 G C -1.553 173.302 174.900 -0.075 0.000 1.358 434 G CA -0.344 44.721 45.100 -0.058 0.000 0.995 434 G HN 0.813 nan 8.290 nan 0.000 0.611 435 V N 0.167 120.051 119.914 -0.050 0.000 2.997 435 V HA 0.758 4.879 4.120 0.002 0.000 0.311 435 V C 1.168 177.248 176.094 -0.024 0.000 1.066 435 V CA -0.000 62.276 62.300 -0.039 0.000 1.039 435 V CB 1.514 33.322 31.823 -0.024 0.000 1.081 435 V HN 1.964 nan 8.190 nan 0.000 0.467 436 A N 3.439 126.254 122.820 -0.008 0.000 2.274 436 A HA 0.741 5.062 4.320 0.002 0.000 0.309 436 A C -0.534 177.050 177.584 0.000 0.000 1.226 436 A CA -0.378 51.656 52.037 -0.006 0.000 0.853 436 A CB 0.104 19.109 19.000 0.008 0.000 1.146 436 A HN 0.746 nan 8.150 nan 0.000 0.518 437 L N 1.480 122.693 121.223 -0.017 0.000 2.335 437 L HA 0.590 4.931 4.340 0.002 0.000 0.268 437 L C -0.826 176.026 176.870 -0.031 0.000 1.016 437 L CA -1.083 53.747 54.840 -0.018 0.000 0.805 437 L CB 1.576 43.621 42.059 -0.024 0.000 1.311 437 L HN 0.551 nan 8.230 nan 0.000 0.456 438 L N 2.122 123.323 121.223 -0.037 0.000 2.346 438 L HA 0.440 4.781 4.340 0.002 0.000 0.276 438 L C -0.202 176.637 176.870 -0.051 0.000 1.006 438 L CA -0.153 54.657 54.840 -0.050 0.000 0.817 438 L CB 1.295 43.317 42.059 -0.061 0.000 1.272 438 L HN 0.830 nan 8.230 nan 0.000 0.421 442 A N 1.263 124.210 122.820 0.212 0.000 2.294 442 A HA 0.457 4.778 4.320 0.002 0.000 0.330 442 A C -1.754 175.865 177.584 0.059 0.000 1.133 442 A CA -1.496 50.632 52.037 0.152 0.000 0.836 442 A CB 0.905 19.954 19.000 0.082 0.000 1.190 442 A HN -0.072 nan 8.150 nan 0.000 0.492 443 P HA -0.082 nan 4.420 nan 0.000 0.219 443 P C -0.655 176.349 177.300 -0.493 0.000 1.146 443 P CA 1.315 64.102 63.100 -0.522 0.000 0.808 443 P CB 0.103 31.288 31.700 -0.858 0.000 0.779 444 W N 0.104 121.365 121.300 -0.065 0.000 2.587 444 W HA 0.337 4.998 4.660 0.001 0.000 0.324 444 W C -0.200 176.290 176.519 -0.047 0.000 1.008 444 W CA -0.552 56.773 57.345 -0.033 0.000 1.265 444 W CB 1.193 30.624 29.460 -0.048 0.000 1.328 444 W HN -0.250 nan 8.180 nan 0.000 0.432 445 E N 2.850 123.118 120.200 0.115 0.000 2.222 445 E HA 0.682 5.033 4.350 0.002 0.000 0.267 445 E C -0.511 176.099 176.600 0.016 0.000 0.963 445 E CA -0.985 55.438 56.400 0.037 0.000 0.837 445 E CB 2.196 31.895 29.700 -0.003 0.000 1.183 445 E HN 0.273 nan 8.360 nan 0.000 0.403 446 I N 1.250 121.791 120.570 -0.049 0.000 2.603 446 I HA 0.361 4.532 4.170 0.002 0.000 0.300 446 I C -0.402 175.708 176.117 -0.012 0.000 1.017 446 I CA -0.566 60.681 61.300 -0.090 0.000 1.098 446 I CB 1.875 39.711 38.000 -0.274 0.000 1.279 446 I HN 0.527 nan 8.210 nan 0.000 0.437 447 S N 2.267 117.995 115.700 0.046 0.000 2.579 447 S HA 0.473 4.944 4.470 0.002 0.000 0.272 447 S C -0.812 173.875 174.600 0.146 0.000 1.141 447 S CA -0.795 57.454 58.200 0.082 0.000 0.843 447 S CB 1.860 65.106 63.200 0.077 0.000 1.122 447 S HN 0.525 nan 8.310 nan 0.000 0.468 448 S N 0.493 116.287 115.700 0.157 0.000 2.452 448 S HA 0.303 4.774 4.470 0.002 0.000 0.284 448 S C 0.963 175.690 174.600 0.211 0.000 1.171 448 S CA -0.715 57.629 58.200 0.240 0.000 1.064 448 S CB 0.277 63.629 63.200 0.254 0.000 0.967 448 S HN 0.710 nan 8.310 nan 0.000 0.484 449 K N 3.655 124.240 120.400 0.308 0.000 2.074 449 K HA -0.176 4.146 4.320 0.002 0.000 0.209 449 K C 2.279 178.851 176.600 -0.046 0.000 1.048 449 K CA 1.575 58.017 56.287 0.260 0.000 0.926 449 K CB -0.422 32.373 32.500 0.491 0.000 0.713 449 K HN 0.725 nan 8.250 nan 0.000 0.444 450 A N 2.274 124.995 122.820 -0.165 0.000 1.883 450 A HA -0.246 4.075 4.320 0.002 0.000 0.217 450 A C 1.769 179.193 177.584 -0.267 0.000 1.186 450 A CA 2.072 53.737 52.037 -0.620 0.000 0.624 450 A CB -0.491 17.946 19.000 -0.938 0.000 0.822 450 A HN 0.224 nan 8.150 nan 0.000 0.444 451 D N 0.074 120.414 120.400 -0.100 0.000 2.097 451 D HA -0.130 4.511 4.640 0.002 0.000 0.195 451 D C 1.968 178.219 176.300 -0.081 0.000 0.989 451 D CA 1.414 55.377 54.000 -0.063 0.000 0.827 451 D CB -0.448 40.351 40.800 -0.002 0.000 0.966 451 D HN 0.548 nan 8.370 nan 0.000 0.456 452 I N 0.450 120.997 120.570 -0.037 0.000 2.087 452 I HA -0.362 3.810 4.170 0.002 0.000 0.240 452 I C 2.473 178.558 176.117 -0.052 0.000 1.054 452 I CA 1.374 62.667 61.300 -0.012 0.000 1.311 452 I CB -0.565 37.482 38.000 0.077 0.000 1.024 452 I HN -0.001 nan 8.210 nan 0.000 0.402 453 Y N 1.900 122.039 120.300 -0.268 0.000 2.030 453 Y HA -0.366 4.185 4.550 0.002 0.000 0.274 453 Y C 2.591 178.346 175.900 -0.241 0.000 1.153 453 Y CA 2.287 60.181 58.100 -0.344 0.000 1.115 453 Y CB -0.671 37.250 38.460 -0.898 0.000 0.969 453 Y HN 0.116 nan 8.280 nan 0.000 0.488 454 E N -0.504 119.535 120.200 -0.269 0.000 2.086 454 E HA -0.221 4.130 4.350 0.002 0.000 0.200 454 E C 2.239 178.668 176.600 -0.285 0.000 1.012 454 E CA 2.503 58.749 56.400 -0.257 0.000 0.812 454 E CB -0.643 28.995 29.700 -0.103 0.000 0.743 454 E HN 0.562 nan 8.360 nan 0.000 0.453 455 T N 0.261 114.642 114.554 -0.288 0.000 2.635 455 T HA -0.239 4.112 4.350 0.002 0.000 0.267 455 T C 1.769 176.064 174.700 -0.675 0.000 1.040 455 T CA 1.767 63.586 62.100 -0.467 0.000 1.156 455 T CB -0.310 68.280 68.868 -0.464 0.000 0.863 455 T HN 0.207 nan 8.240 nan 0.000 0.430 456 K N 0.886 121.003 120.400 -0.471 0.000 2.001 456 K HA -0.205 4.116 4.320 0.002 0.000 0.214 456 K C 2.120 178.579 176.600 -0.234 0.000 1.050 456 K CA 1.805 57.900 56.287 -0.319 0.000 0.934 456 K CB -0.220 32.199 32.500 -0.135 0.000 0.718 456 K HN 0.222 nan 8.250 nan 0.000 0.443 457 N N 0.221 118.739 118.700 -0.303 0.000 2.137 457 N HA -0.149 4.593 4.740 0.002 0.000 0.190 457 N C 1.862 177.315 175.510 -0.095 0.000 1.017 457 N CA 1.450 54.370 53.050 -0.217 0.000 0.859 457 N CB -0.761 37.525 38.487 -0.335 0.000 1.002 457 N HN 0.449 nan 8.380 nan 0.000 0.428 458 G N 0.060 108.780 108.800 -0.134 0.000 2.418 458 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 458 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 458 G C 1.442 176.421 174.900 0.133 0.000 1.158 458 G CA 0.413 45.504 45.100 -0.014 0.000 0.771 458 G HN 0.387 nan 8.290 nan 0.000 0.545 459 Y N 1.737 122.024 120.300 -0.022 0.000 2.109 459 Y HA -0.207 4.344 4.550 0.002 0.000 0.285 459 Y C 3.473 179.433 175.900 0.100 0.000 1.131 459 Y CA 1.050 59.157 58.100 0.012 0.000 1.121 459 Y CB -0.268 38.184 38.460 -0.013 0.000 0.987 459 Y HN 0.348 nan 8.280 nan 0.000 0.495 460 S N 0.906 116.740 115.700 0.223 0.000 2.387 460 S HA -0.251 4.220 4.470 0.002 0.000 0.230 460 S C 1.767 176.451 174.600 0.140 0.000 1.035 460 S CA 0.945 59.230 58.200 0.141 0.000 1.014 460 S CB -0.834 62.405 63.200 0.066 0.000 0.836 460 S HN 0.360 nan 8.310 nan 0.000 0.466 461 A N -0.294 122.609 122.820 0.138 0.000 2.281 461 A HA 0.441 4.762 4.320 0.002 0.000 0.231 461 A C 0.842 178.560 177.584 0.223 0.000 1.317 461 A CA -0.045 52.070 52.037 0.129 0.000 0.959 461 A CB -1.017 18.038 19.000 0.091 0.000 0.900 461 A HN 0.581 nan 8.150 nan 0.000 0.497 462 F N -0.297 119.683 119.950 0.050 0.000 2.775 462 F HA 0.243 4.771 4.527 0.002 0.000 0.313 462 F C 1.171 176.991 175.800 0.034 0.000 1.121 462 F CA -0.556 57.472 58.000 0.047 0.000 1.206 462 F CB 0.136 39.178 39.000 0.070 0.000 1.052 462 F HN 0.256 nan 8.300 nan 0.000 0.524 463 L N -0.888 120.346 121.223 0.018 0.000 2.095 463 L HA 0.210 4.551 4.340 0.002 0.000 0.204 463 L C 0.532 177.336 176.870 -0.109 0.000 1.080 463 L CA 0.957 55.766 54.840 -0.051 0.000 0.759 463 L CB -0.386 41.675 42.059 0.004 0.000 0.914 463 L HN 0.159 nan 8.230 nan 0.000 0.439 464 N N -0.576 118.079 118.700 -0.076 0.000 2.653 464 N HA 0.324 5.065 4.740 0.002 0.000 0.294 464 N C -0.762 174.700 175.510 -0.079 0.000 1.305 464 N CA -0.780 52.223 53.050 -0.079 0.000 0.827 464 N CB 1.136 39.599 38.487 -0.040 0.000 1.415 464 N HN 0.090 nan 8.380 nan 0.000 0.546 465 N N 0.000 118.661 118.700 -0.064 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 465 N CB 0.000 38.463 38.487 -0.041 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667