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_O 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 0.000 176.851 176.870 -0.031 0.000 1.165 5 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 5 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 6 L N 2.597 123.804 121.223 -0.028 0.000 2.706 6 L HA 0.103 4.443 4.340 0.000 0.000 0.282 6 L C 1.047 177.882 176.870 -0.058 0.000 1.219 6 L CA 1.196 56.017 54.840 -0.031 0.000 0.935 6 L CB -0.427 41.618 42.059 -0.024 0.000 1.204 6 L HN 0.804 nan 8.230 nan 0.000 0.491 7 K N 3.359 123.715 120.400 -0.072 0.000 2.090 7 K HA 0.501 4.822 4.320 0.000 0.000 0.250 7 K C -0.535 175.976 176.600 -0.149 0.000 1.004 7 K CA -0.577 55.617 56.287 -0.154 0.000 0.919 7 K CB 0.825 33.193 32.500 -0.219 0.000 1.045 7 K HN 0.712 nan 8.250 nan 0.000 0.471 8 E N 1.475 121.523 120.200 -0.254 0.000 2.593 8 E HA 0.099 4.449 4.350 0.000 0.000 0.362 8 E C -1.547 174.911 176.600 -0.236 0.000 0.962 8 E CA -0.622 55.689 56.400 -0.149 0.000 0.760 8 E CB -0.448 29.200 29.700 -0.087 0.000 1.521 8 E HN 0.388 nan 8.360 nan 0.000 0.384 9 Y N 2.466 122.626 120.300 -0.234 0.000 2.944 9 Y HA -0.026 4.524 4.550 0.000 0.000 0.340 9 Y C 0.584 176.350 175.900 -0.223 0.000 1.275 9 Y CA 0.169 58.097 58.100 -0.285 0.000 1.590 9 Y CB 0.287 38.583 38.460 -0.274 0.000 1.218 9 Y HN 0.425 nan 8.280 nan 0.000 0.576 10 K N 2.079 122.389 120.400 -0.150 0.000 2.106 10 K HA 0.273 4.593 4.320 0.000 0.000 0.246 10 K C -0.263 176.286 176.600 -0.084 0.000 0.987 10 K CA -1.111 55.108 56.287 -0.114 0.000 0.904 10 K CB 0.478 32.897 32.500 -0.136 0.000 1.071 10 K HN 0.497 nan 8.250 nan 0.000 0.453 11 N N -0.019 118.651 118.700 -0.050 0.000 2.525 11 N HA 0.088 4.829 4.740 0.000 0.000 0.271 11 N C 0.383 175.835 175.510 -0.097 0.000 1.194 11 N CA 0.308 53.355 53.050 -0.006 0.000 0.964 11 N CB 1.358 39.894 38.487 0.081 0.000 1.126 11 N HN 0.637 nan 8.380 nan 0.000 0.452 12 A N 3.563 126.283 122.820 -0.167 0.000 1.872 12 A HA -0.026 4.294 4.320 0.000 0.000 0.214 12 A C 0.623 177.760 177.584 -0.744 0.000 1.187 12 A CA 0.608 52.324 52.037 -0.535 0.000 0.614 12 A CB -0.619 18.039 19.000 -0.569 0.000 0.826 12 A HN 0.769 nan 8.150 nan 0.000 0.442 13 W N -0.362 120.850 121.300 -0.147 0.000 1.645 13 W HA 0.304 4.964 4.660 0.000 0.000 0.351 13 W C 1.187 177.686 176.519 -0.034 0.000 1.568 13 W CA 0.453 57.824 57.345 0.043 0.000 1.739 13 W CB 0.026 29.584 29.460 0.163 0.000 1.441 13 W HN 0.498 nan 8.180 nan 0.000 0.759 14 D N -1.302 119.291 120.400 0.322 0.000 4.286 14 D HA -0.388 4.253 4.640 0.000 0.000 0.203 14 D C 1.636 178.005 176.300 0.115 0.000 1.071 14 D CA 2.139 56.238 54.000 0.165 0.000 2.291 14 D CB -1.526 39.331 40.800 0.095 0.000 1.164 14 D HN 0.420 nan 8.370 nan 0.000 0.407 15 K N 1.370 121.778 120.400 0.014 0.000 2.089 15 K HA -0.202 4.118 4.320 0.000 0.000 0.210 15 K C 1.953 178.606 176.600 0.088 0.000 1.048 15 K CA 1.636 57.912 56.287 -0.019 0.000 0.926 15 K CB -0.439 31.973 32.500 -0.147 0.000 0.714 15 K HN 0.328 nan 8.250 nan 0.000 0.448 16 Y N 1.029 121.414 120.300 0.140 0.000 2.285 16 Y HA -0.189 4.362 4.550 0.000 0.000 0.227 16 Y C 1.978 177.972 175.900 0.156 0.000 1.003 16 Y CA 1.286 59.494 58.100 0.180 0.000 1.003 16 Y CB -1.222 37.395 38.460 0.262 0.000 0.994 16 Y HN 0.335 nan 8.280 nan 0.000 0.500 17 D N -1.739 118.900 120.400 0.397 0.000 3.910 17 D HA -0.411 4.229 4.640 0.000 0.000 0.153 17 D C 0.961 177.354 176.300 0.156 0.000 0.802 17 D CA 2.599 56.732 54.000 0.221 0.000 1.009 17 D CB -0.965 39.936 40.800 0.167 0.000 0.453 17 D HN 0.509 nan 8.370 nan 0.000 0.422 18 D N -1.308 119.164 120.400 0.120 0.000 2.921 18 D HA -0.325 4.315 4.640 0.000 0.000 0.202 18 D C 0.858 177.189 176.300 0.052 0.000 1.082 18 D CA 2.329 56.383 54.000 0.090 0.000 1.014 18 D CB -0.339 40.531 40.800 0.117 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.728 117.695 120.400 0.038 0.000 3.507 19 K HA -0.325 3.995 4.320 0.000 0.000 0.287 19 K C 1.403 177.986 176.600 -0.029 0.000 0.922 19 K CA 2.342 58.628 56.287 -0.001 0.000 1.216 19 K CB -1.594 30.907 32.500 0.002 0.000 1.428 19 K HN 0.576 nan 8.250 nan 0.000 0.453 20 Q N -0.029 119.766 119.800 -0.008 0.000 2.103 20 Q HA 0.239 4.580 4.340 0.000 0.000 0.193 20 Q C 1.905 177.871 176.000 -0.058 0.000 0.986 20 Q CA 0.819 56.610 55.803 -0.021 0.000 0.834 20 Q CB -0.127 28.622 28.738 0.020 0.000 0.915 20 Q HN 0.195 nan 8.270 nan 0.000 0.483 21 L N 1.371 122.596 121.223 0.004 0.000 2.058 21 L HA -0.369 3.971 4.340 0.000 0.000 0.226 21 L C 2.492 179.200 176.870 -0.271 0.000 1.089 21 L CA 1.760 56.589 54.840 -0.018 0.000 0.799 21 L CB -0.617 41.547 42.059 0.176 0.000 0.900 21 L HN 0.245 nan 8.230 nan 0.000 0.442 22 K N -0.399 119.839 120.400 -0.269 0.000 1.977 22 K HA -0.282 4.039 4.320 0.000 0.000 0.218 22 K C 2.066 178.181 176.600 -0.809 0.000 1.051 22 K CA 2.071 57.969 56.287 -0.649 0.000 0.953 22 K CB -0.293 32.051 32.500 -0.260 0.000 0.727 22 K HN 0.161 nan 8.250 nan 0.000 0.445 23 E N 0.726 120.681 120.200 -0.409 0.000 2.147 23 E HA -0.174 4.177 4.350 0.000 0.000 0.199 23 E C 1.506 177.922 176.600 -0.307 0.000 1.005 23 E CA 1.080 57.291 56.400 -0.315 0.000 0.810 23 E CB 0.010 29.603 29.700 -0.179 0.000 0.736 23 E HN 0.061 nan 8.360 nan 0.000 0.460 24 V N 0.801 120.548 119.914 -0.277 0.000 3.488 24 V HA -0.121 4.000 4.120 0.000 0.000 0.273 24 V C 1.092 177.091 176.094 -0.158 0.000 1.209 24 V CA 1.640 63.845 62.300 -0.159 0.000 1.179 24 V CB -1.090 30.695 31.823 -0.063 0.000 0.842 24 V HN 0.488 nan 8.190 nan 0.000 0.515 25 F N -2.124 117.596 119.950 -0.385 0.000 2.532 25 F HA 0.504 5.031 4.527 0.000 0.000 0.372 25 F C 1.846 177.540 175.800 -0.177 0.000 0.806 25 F CA 0.241 58.033 58.000 -0.346 0.000 0.992 25 F CB -0.415 38.096 39.000 -0.814 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.799 124.052 122.820 -0.946 0.000 1.940 26 A HA -0.112 4.208 4.320 0.000 0.000 0.221 26 A C 1.997 179.485 177.584 -0.161 0.000 1.190 26 A CA 2.741 54.493 52.037 -0.475 0.000 0.647 26 A CB -1.002 17.691 19.000 -0.511 0.000 0.821 26 A HN 0.575 nan 8.150 nan 0.000 0.457 27 L N -2.653 118.459 121.223 -0.186 0.000 2.749 27 L HA 0.218 4.558 4.340 0.000 0.000 0.242 27 L C 2.404 179.255 176.870 -0.032 0.000 1.103 27 L CA 0.274 55.034 54.840 -0.134 0.000 0.906 27 L CB -0.168 41.755 42.059 -0.227 0.000 1.228 27 L HN 0.433 nan 8.230 nan 0.000 0.517 28 G N 0.507 109.301 108.800 -0.010 0.000 2.808 28 G HA2 -0.250 3.710 3.960 0.000 0.000 0.211 28 G HA3 -0.250 3.710 3.960 0.000 0.000 0.211 28 G C 0.985 176.040 174.900 0.258 0.000 1.364 28 G CA 1.065 46.231 45.100 0.111 0.000 0.824 28 G HN 0.173 nan 8.290 nan 0.000 0.630 29 D N 0.005 120.584 120.400 0.299 0.000 2.117 29 D HA -0.055 4.586 4.640 0.000 0.000 0.198 29 D C 1.672 178.168 176.300 0.327 0.000 0.982 29 D CA 0.265 54.470 54.000 0.342 0.000 0.828 29 D CB -0.133 40.867 40.800 0.334 0.000 0.967 29 D HN 0.002 nan 8.370 nan 0.000 0.464 30 R N 0.380 121.055 120.500 0.291 0.000 3.152 30 R HA -0.010 4.330 4.340 0.000 0.000 0.209 30 R C -0.337 176.173 176.300 0.351 0.000 1.649 30 R CA 0.174 56.430 56.100 0.260 0.000 1.185 30 R CB -1.083 29.291 30.300 0.124 0.000 1.258 30 R HN 0.138 nan 8.270 nan 0.000 0.656 31 F N 1.482 121.595 119.950 0.271 0.000 1.754 31 F HA -0.004 4.523 4.527 0.000 0.000 0.250 31 F C 0.595 176.534 175.800 0.231 0.000 1.263 31 F CA 0.120 58.298 58.000 0.297 0.000 1.254 31 F CB -0.207 38.891 39.000 0.163 0.000 2.053 31 F HN 0.134 nan 8.300 nan 0.000 0.112 32 K N 1.524 122.083 120.400 0.265 0.000 1.969 32 K HA -0.114 4.206 4.320 0.000 0.000 0.216 32 K C 1.764 178.219 176.600 -0.242 0.000 1.048 32 K CA 2.183 58.525 56.287 0.092 0.000 0.948 32 K CB -1.095 31.649 32.500 0.407 0.000 0.726 32 K HN 0.518 nan 8.250 nan 0.000 0.442 33 N N -0.260 118.254 118.700 -0.310 0.000 2.013 33 N HA -0.227 4.513 4.740 0.000 0.000 0.195 33 N C 1.864 177.250 175.510 -0.207 0.000 1.051 33 N CA 1.500 54.211 53.050 -0.565 0.000 0.851 33 N CB -0.260 38.139 38.487 -0.147 0.000 1.044 33 N HN 0.129 nan 8.380 nan 0.000 0.422 34 F N 1.623 121.517 119.950 -0.093 0.000 2.167 34 F HA -0.216 4.311 4.527 0.000 0.000 0.301 34 F C 2.010 177.772 175.800 -0.065 0.000 1.066 34 F CA 1.390 59.380 58.000 -0.016 0.000 1.285 34 F CB -0.253 38.798 39.000 0.084 0.000 1.032 34 F HN 0.205 nan 8.300 nan 0.000 0.495 35 I N -1.693 118.699 120.570 -0.297 0.000 3.265 35 I HA -0.107 4.064 4.170 0.000 0.000 0.282 35 I C 2.406 178.339 176.117 -0.306 0.000 1.207 35 I CA 0.739 61.805 61.300 -0.391 0.000 1.449 35 I CB -0.221 37.582 38.000 -0.329 0.000 1.121 35 I HN 0.174 nan 8.210 nan 0.000 0.442 36 S N 2.290 117.792 115.700 -0.329 0.000 2.351 36 S HA -0.209 4.261 4.470 0.000 0.000 0.220 36 S C 1.478 175.949 174.600 -0.215 0.000 1.035 36 S CA 2.021 60.044 58.200 -0.294 0.000 1.031 36 S CB -0.499 62.401 63.200 -0.500 0.000 0.928 36 S HN 0.665 nan 8.310 nan 0.000 0.433 37 N N 0.529 119.097 118.700 -0.220 0.000 2.530 37 N HA 0.049 4.789 4.740 0.000 0.000 0.216 37 N C 0.660 176.089 175.510 -0.135 0.000 1.315 37 N CA 0.416 53.375 53.050 -0.151 0.000 0.858 37 N CB -0.837 37.568 38.487 -0.137 0.000 1.138 37 N HN 0.453 nan 8.380 nan 0.000 0.473 38 C N -0.757 118.452 119.300 -0.151 0.000 2.854 38 C HA 0.256 4.716 4.460 0.000 0.000 0.524 38 C C 1.592 176.545 174.990 -0.062 0.000 1.332 38 C CA -0.286 58.656 59.018 -0.126 0.000 2.553 38 C CB 0.341 27.953 27.740 -0.213 0.000 3.360 38 C HN 0.367 nan 8.230 nan 0.000 0.541 39 K N 1.703 122.058 120.400 -0.074 0.000 2.397 39 K HA 0.158 4.479 4.320 0.000 0.000 0.202 39 K C -0.539 176.057 176.600 -0.006 0.000 1.022 39 K CA 0.552 56.823 56.287 -0.028 0.000 1.141 39 K CB 0.224 32.694 32.500 -0.051 0.000 0.857 39 K HN 0.582 nan 8.250 nan 0.000 0.514 40 T N -0.562 113.979 114.554 -0.022 0.000 3.566 40 T HA 0.238 4.588 4.350 0.000 0.000 0.330 40 T C -0.151 174.529 174.700 -0.034 0.000 0.877 40 T CA -0.766 61.322 62.100 -0.019 0.000 1.030 40 T CB 1.125 69.963 68.868 -0.051 0.000 1.033 40 T HN 0.028 nan 8.240 nan 0.000 0.463 41 E N 1.012 121.181 120.200 -0.052 0.000 2.641 41 E HA 0.139 4.489 4.350 0.000 0.000 0.224 41 E C 0.579 177.167 176.600 -0.020 0.000 0.951 41 E CA -0.416 55.960 56.400 -0.041 0.000 1.102 41 E CB 1.139 30.721 29.700 -0.196 0.000 1.091 41 E HN 0.267 nan 8.360 nan 0.000 0.507 42 R N 1.835 122.308 120.500 -0.045 0.000 2.487 42 R HA 0.075 4.415 4.340 0.000 0.000 0.288 42 R C -0.799 175.499 176.300 -0.004 0.000 1.394 42 R CA -0.063 56.029 56.100 -0.014 0.000 1.155 42 R CB 0.161 30.458 30.300 -0.005 0.000 1.156 42 R HN -0.047 nan 8.270 nan 0.000 0.553 43 E N 0.844 121.042 120.200 -0.004 0.000 2.236 43 E HA -0.290 4.060 4.350 0.000 0.000 0.228 43 E C 0.781 177.368 176.600 -0.022 0.000 1.493 43 E CA 1.365 57.758 56.400 -0.013 0.000 0.703 43 E CB -1.947 27.745 29.700 -0.013 0.000 1.149 43 E HN 0.690 nan 8.360 nan 0.000 0.362 44 C N -3.312 115.977 119.300 -0.018 0.000 2.693 44 C HA 0.372 4.832 4.460 0.000 0.000 0.286 44 C C 1.990 176.952 174.990 -0.045 0.000 1.277 44 C CA -0.350 58.656 59.018 -0.021 0.000 1.705 44 C CB -0.959 26.783 27.740 0.004 0.000 1.879 44 C HN 0.326 nan 8.230 nan 0.000 0.607 45 V N 2.021 121.900 119.914 -0.058 0.000 2.469 45 V HA -0.223 3.897 4.120 0.000 0.000 0.251 45 V C 2.777 178.793 176.094 -0.130 0.000 1.064 45 V CA 2.758 65.001 62.300 -0.095 0.000 1.066 45 V CB -1.371 30.395 31.823 -0.095 0.000 0.667 45 V HN 0.675 nan 8.190 nan 0.000 0.461 46 T N -0.104 114.388 114.554 -0.104 0.000 2.607 46 T HA -0.255 4.095 4.350 0.000 0.000 0.267 46 T C 1.773 176.394 174.700 -0.132 0.000 1.049 46 T CA 2.084 64.112 62.100 -0.120 0.000 1.162 46 T CB -0.275 68.548 68.868 -0.076 0.000 0.863 46 T HN 0.651 nan 8.240 nan 0.000 0.424 47 E N 0.599 120.745 120.200 -0.089 0.000 2.013 47 E HA -0.127 4.223 4.350 0.000 0.000 0.202 47 E C 2.280 178.830 176.600 -0.083 0.000 1.018 47 E CA 0.941 57.297 56.400 -0.074 0.000 0.834 47 E CB -0.393 29.284 29.700 -0.039 0.000 0.770 47 E HN 0.173 nan 8.360 nan 0.000 0.459 48 L N 1.153 122.330 121.223 -0.076 0.000 2.081 48 L HA -0.209 4.131 4.340 0.000 0.000 0.212 48 L C 2.251 179.057 176.870 -0.107 0.000 1.080 48 L CA 1.575 56.372 54.840 -0.070 0.000 0.754 48 L CB -0.540 41.480 42.059 -0.065 0.000 0.893 48 L HN 0.276 nan 8.230 nan 0.000 0.433 49 I N -0.532 119.918 120.570 -0.199 0.000 2.286 49 I HA -0.307 3.863 4.170 0.000 0.000 0.245 49 I C 2.514 178.519 176.117 -0.187 0.000 1.104 49 I CA 0.919 62.013 61.300 -0.343 0.000 1.397 49 I CB -0.140 37.499 38.000 -0.603 0.000 1.072 49 I HN 0.239 nan 8.210 nan 0.000 0.417 50 K N 0.413 120.687 120.400 -0.210 0.000 2.147 50 K HA -0.157 4.163 4.320 0.000 0.000 0.205 50 K C 1.965 178.489 176.600 -0.126 0.000 1.049 50 K CA 1.587 57.706 56.287 -0.281 0.000 0.936 50 K CB 0.024 32.303 32.500 -0.370 0.000 0.722 50 K HN 0.187 nan 8.250 nan 0.000 0.446 51 T N 1.036 115.556 114.554 -0.057 0.000 2.746 51 T HA -0.046 4.304 4.350 0.000 0.000 0.267 51 T C 0.969 175.706 174.700 0.062 0.000 1.039 51 T CA 0.999 63.106 62.100 0.012 0.000 1.142 51 T CB -0.184 68.691 68.868 0.012 0.000 0.866 51 T HN 0.421 nan 8.240 nan 0.000 0.444 52 A N 0.750 123.620 122.820 0.082 0.000 2.256 52 A HA 0.357 4.677 4.320 0.000 0.000 0.276 52 A C 0.927 178.627 177.584 0.193 0.000 1.259 52 A CA -0.314 51.828 52.037 0.175 0.000 0.813 52 A CB 0.003 19.178 19.000 0.291 0.000 1.200 52 A HN 0.384 nan 8.150 nan 0.000 0.506 53 E N -2.122 118.208 120.200 0.217 0.000 3.065 53 E HA -0.222 4.128 4.350 0.000 0.000 0.277 53 E C 0.727 177.506 176.600 0.298 0.000 1.008 53 E CA 1.317 57.833 56.400 0.193 0.000 0.864 53 E CB -1.321 28.374 29.700 -0.008 0.000 1.439 53 E HN 0.672 nan 8.360 nan 0.000 0.445 54 K N 1.229 121.759 120.400 0.217 0.000 2.439 54 K HA 0.007 4.327 4.320 0.000 0.000 0.197 54 K C 0.760 177.474 176.600 0.191 0.000 1.041 54 K CA 1.093 57.499 56.287 0.199 0.000 0.970 54 K CB -0.063 32.521 32.500 0.140 0.000 0.773 54 K HN 0.161 nan 8.250 nan 0.000 0.479 55 S N -0.188 115.632 115.700 0.200 0.000 3.811 55 S HA 0.502 4.972 4.470 0.000 0.000 0.205 55 S C 0.580 175.271 174.600 0.152 0.000 1.445 55 S CA -0.193 58.098 58.200 0.151 0.000 1.097 55 S CB -0.635 62.642 63.200 0.129 0.000 1.350 55 S HN 0.509 nan 8.310 nan 0.000 0.471 56 G N 0.453 109.343 108.800 0.149 0.000 2.352 56 G HA2 0.171 4.131 3.960 0.000 0.000 0.324 56 G HA3 0.171 4.131 3.960 0.000 0.000 0.324 56 G C -0.902 174.115 174.900 0.195 0.000 1.249 56 G CA -0.583 44.536 45.100 0.031 0.000 1.053 56 G HN 0.808 nan 8.290 nan 0.000 0.492 57 Y N -1.762 118.597 120.300 0.098 0.000 2.526 57 Y HA 0.041 4.591 4.550 0.000 0.000 0.022 57 Y C 1.141 177.040 175.900 -0.001 0.000 1.721 57 Y CA 1.847 60.025 58.100 0.129 0.000 1.405 57 Y CB -0.698 37.977 38.460 0.357 0.000 2.052 57 Y HN 1.511 nan 8.280 nan 0.000 0.257 58 R N 0.842 121.229 120.500 -0.188 0.000 4.750 58 R HA 0.068 4.409 4.340 0.000 0.000 0.036 58 R C 1.378 177.274 176.300 -0.675 0.000 0.797 58 R CA 0.955 56.752 56.100 -0.505 0.000 2.150 58 R CB -0.832 29.366 30.300 -0.169 0.000 1.192 58 R HN 0.770 nan 8.270 nan 0.000 0.453 59 N N 0.742 119.244 118.700 -0.330 0.000 2.209 59 N HA -0.410 4.330 4.740 0.000 0.000 0.153 59 N C 1.279 176.654 175.510 -0.225 0.000 0.326 59 N CA 3.227 56.128 53.050 -0.248 0.000 1.500 59 N CB -1.325 37.027 38.487 -0.225 0.000 1.300 59 N HN 0.494 nan 8.380 nan 0.000 0.409 60 I N 1.221 121.647 120.570 -0.240 0.000 4.792 60 I HA -0.447 3.723 4.170 0.000 0.000 0.050 60 I C 1.811 177.893 176.117 -0.057 0.000 0.633 60 I CA 3.535 64.775 61.300 -0.100 0.000 0.487 60 I CB -1.081 36.883 38.000 -0.059 0.000 0.488 60 I HN 0.758 nan 8.210 nan 0.000 0.159 61 E N -0.531 119.635 120.200 -0.057 0.000 2.290 61 E HA 0.100 4.451 4.350 0.000 0.000 0.199 61 E C 0.561 177.131 176.600 -0.050 0.000 0.912 61 E CA 0.704 57.083 56.400 -0.035 0.000 0.924 61 E CB -0.361 29.332 29.700 -0.012 0.000 0.901 61 E HN 0.685 nan 8.360 nan 0.000 0.487 62 D N 1.711 122.072 120.400 -0.065 0.000 2.662 62 D HA 0.057 4.698 4.640 0.000 0.000 0.228 62 D C -0.693 175.562 176.300 -0.074 0.000 1.090 62 D CA 0.323 54.285 54.000 -0.064 0.000 1.118 62 D CB -0.609 40.150 40.800 -0.067 0.000 1.129 62 D HN -0.001 nan 8.370 nan 0.000 0.472 63 I N 1.289 121.820 120.570 -0.065 0.000 2.371 63 I HA 0.171 4.341 4.170 0.000 0.000 0.282 63 I C 0.450 176.534 176.117 -0.056 0.000 1.031 63 I CA -0.028 61.230 61.300 -0.070 0.000 1.180 63 I CB 1.081 39.037 38.000 -0.073 0.000 1.336 63 I HN 0.210 nan 8.210 nan 0.000 0.467 64 L N 5.334 126.524 121.223 -0.055 0.000 3.298 64 L HA 0.467 4.808 4.340 0.000 0.000 0.296 64 L C 1.460 178.302 176.870 -0.045 0.000 1.237 64 L CA 0.255 55.068 54.840 -0.044 0.000 1.038 64 L CB 0.246 42.282 42.059 -0.038 0.000 1.423 64 L HN 0.746 nan 8.230 nan 0.000 0.605 65 A N 0.402 123.189 122.820 -0.054 0.000 1.693 65 A HA -0.308 4.012 4.320 0.000 0.000 0.227 65 A C 1.625 179.179 177.584 -0.050 0.000 0.457 65 A CA 2.114 54.118 52.037 -0.053 0.000 1.106 65 A CB -1.035 17.938 19.000 -0.045 0.000 1.453 65 A HN 0.278 nan 8.150 nan 0.000 0.714 66 K N -0.036 120.339 120.400 -0.043 0.000 2.374 66 K HA 0.303 4.623 4.320 0.000 0.000 0.202 66 K C 1.763 178.340 176.600 -0.038 0.000 1.040 66 K CA 0.908 57.172 56.287 -0.039 0.000 1.085 66 K CB -0.201 32.280 32.500 -0.032 0.000 0.873 66 K HN 0.725 nan 8.250 nan 0.000 0.539 67 G N 1.738 110.512 108.800 -0.043 0.000 2.462 67 G HA2 -0.209 3.752 3.960 0.000 0.000 0.220 67 G HA3 -0.209 3.752 3.960 0.000 0.000 0.220 67 G C 1.040 175.914 174.900 -0.044 0.000 1.121 67 G CA 0.813 45.888 45.100 -0.041 0.000 0.758 67 G HN 0.219 nan 8.290 nan 0.000 0.559 68 E N -0.483 119.686 120.200 -0.051 0.000 2.753 68 E HA 0.060 4.410 4.350 0.000 0.000 0.218 68 E C 0.417 176.985 176.600 -0.053 0.000 0.956 68 E CA 0.693 57.061 56.400 -0.054 0.000 1.244 68 E CB 0.026 29.685 29.700 -0.068 0.000 1.114 68 E HN 0.419 nan 8.360 nan 0.000 0.530 69 T N 0.321 114.846 114.554 -0.049 0.000 2.898 69 T HA -0.242 4.109 4.350 0.000 0.000 0.464 69 T C 0.302 174.971 174.700 -0.051 0.000 0.778 69 T CA -0.070 62.003 62.100 -0.046 0.000 2.398 69 T CB -1.560 67.285 68.868 -0.038 0.000 1.647 69 T HN 0.185 nan 8.240 nan 0.000 0.549 70 L N 1.594 122.782 121.223 -0.059 0.000 2.825 70 L HA 0.371 4.712 4.340 0.000 0.000 0.278 70 L C 0.424 177.264 176.870 -0.051 0.000 1.125 70 L CA 1.553 56.355 54.840 -0.063 0.000 1.023 70 L CB -0.410 41.603 42.059 -0.076 0.000 1.377 70 L HN 0.885 nan 8.230 nan 0.000 0.471 71 K N 2.305 122.676 120.400 -0.047 0.000 2.597 71 K HA 0.241 4.561 4.320 0.000 0.000 0.278 71 K C -0.973 175.604 176.600 -0.039 0.000 0.984 71 K CA -0.582 55.681 56.287 -0.040 0.000 0.775 71 K CB 0.650 33.129 32.500 -0.036 0.000 1.465 71 K HN 0.533 nan 8.250 nan 0.000 0.351 72 E N 0.489 120.668 120.200 -0.035 0.000 2.696 72 E HA 0.061 4.411 4.350 0.000 0.000 0.270 72 E C 0.525 177.102 176.600 -0.039 0.000 0.958 72 E CA 1.032 57.412 56.400 -0.035 0.000 0.964 72 E CB -0.371 29.311 29.700 -0.031 0.000 0.948 72 E HN 0.780 nan 8.360 nan 0.000 0.472 73 G N 2.620 111.396 108.800 -0.039 0.000 2.186 73 G HA2 -0.292 3.669 3.960 0.000 0.000 0.266 73 G HA3 -0.292 3.669 3.960 0.000 0.000 0.266 73 G C -0.231 174.627 174.900 -0.070 0.000 0.982 73 G CA 0.476 45.547 45.100 -0.048 0.000 0.670 73 G HN 0.741 nan 8.290 nan 0.000 0.533 74 D N 0.679 121.039 120.400 -0.066 0.000 2.304 74 D HA 0.482 5.122 4.640 0.000 0.000 0.247 74 D C 0.635 176.866 176.300 -0.115 0.000 1.089 74 D CA 0.369 54.314 54.000 -0.092 0.000 0.910 74 D CB 0.931 41.688 40.800 -0.072 0.000 1.199 74 D HN 0.642 nan 8.370 nan 0.000 0.426 75 K N -0.506 119.762 120.400 -0.219 0.000 2.541 75 K HA 0.575 4.895 4.320 0.000 0.000 0.250 75 K C -0.877 175.571 176.600 -0.254 0.000 0.950 75 K CA -0.904 55.156 56.287 -0.377 0.000 0.805 75 K CB 1.770 33.645 32.500 -1.042 0.000 1.166 75 K HN 0.198 nan 8.250 nan 0.000 0.430 76 V N -0.519 119.492 119.914 0.161 0.000 3.130 76 V HA 0.724 4.844 4.120 0.000 0.000 0.310 76 V C -1.357 175.054 176.094 0.528 0.000 1.158 76 V CA -0.985 61.458 62.300 0.239 0.000 1.029 76 V CB 1.255 33.067 31.823 -0.018 0.000 1.057 76 V HN 0.877 nan 8.190 nan 0.000 0.436 77 Y N 0.248 120.753 120.300 0.341 0.000 2.605 77 Y HA 0.998 5.548 4.550 0.000 0.000 0.343 77 Y C -0.450 175.559 175.900 0.181 0.000 1.036 77 Y CA -1.458 56.806 58.100 0.273 0.000 1.065 77 Y CB 1.700 40.261 38.460 0.169 0.000 1.288 77 Y HN 1.211 nan 8.280 nan 0.000 0.481 78 A N 2.917 126.037 122.820 0.501 0.000 2.353 78 A HA 0.447 4.767 4.320 0.000 0.000 0.299 78 A C -1.500 176.274 177.584 0.316 0.000 1.089 78 A CA -0.839 51.395 52.037 0.328 0.000 0.736 78 A CB 0.867 19.999 19.000 0.221 0.000 1.195 78 A HN 0.779 nan 8.150 nan 0.000 0.447 79 N N 2.036 120.907 118.700 0.284 0.000 2.455 79 N HA 0.112 4.853 4.740 0.000 0.000 0.280 79 N C -0.853 174.729 175.510 0.119 0.000 1.055 79 N CA -0.049 53.105 53.050 0.175 0.000 0.961 79 N CB 0.993 39.579 38.487 0.164 0.000 1.121 79 N HN 0.784 nan 8.380 nan 0.000 0.476 80 N N 2.673 121.427 118.700 0.090 0.000 2.699 80 N HA 0.096 4.836 4.740 0.000 0.000 0.232 80 N C -0.230 175.309 175.510 0.048 0.000 1.027 80 N CA -0.391 52.703 53.050 0.073 0.000 0.920 80 N CB 0.250 38.783 38.487 0.078 0.000 1.148 80 N HN 0.452 nan 8.380 nan 0.000 0.509 81 R N 3.020 123.546 120.500 0.044 0.000 3.591 81 R HA -0.238 4.102 4.340 0.000 0.000 0.268 81 R C 0.963 177.274 176.300 0.018 0.000 1.102 81 R CA 1.216 57.333 56.100 0.028 0.000 0.732 81 R CB -1.920 28.392 30.300 0.020 0.000 1.117 81 R HN 0.968 nan 8.270 nan 0.000 0.472 82 G N -1.594 107.219 108.800 0.022 0.000 2.257 82 G HA2 -0.419 3.542 3.960 0.000 0.000 0.267 82 G HA3 -0.419 3.542 3.960 0.000 0.000 0.267 82 G C 0.893 175.791 174.900 -0.003 0.000 0.984 82 G CA 0.667 45.771 45.100 0.006 0.000 0.626 82 G HN 0.413 nan 8.290 nan 0.000 0.540 83 K N 0.717 121.119 120.400 0.003 0.000 2.314 83 K HA 0.269 4.589 4.320 0.000 0.000 0.198 83 K C 1.351 177.956 176.600 0.008 0.000 1.045 83 K CA 1.043 57.329 56.287 -0.002 0.000 0.988 83 K CB 0.471 32.969 32.500 -0.004 0.000 0.783 83 K HN 0.681 nan 8.250 nan 0.000 0.484 84 G N 0.961 109.774 108.800 0.021 0.000 2.574 84 G HA2 0.584 4.544 3.960 0.000 0.000 0.299 84 G HA3 0.584 4.544 3.960 0.000 0.000 0.299 84 G C -1.869 173.056 174.900 0.041 0.000 1.298 84 G CA -0.427 44.693 45.100 0.033 0.000 0.952 84 G HN 0.023 nan 8.290 nan 0.000 0.477 85 L N 0.669 121.919 121.223 0.044 0.000 2.482 85 L HA 0.833 5.173 4.340 0.000 0.000 0.263 85 L C -1.468 175.458 176.870 0.094 0.000 0.957 85 L CA -0.916 53.958 54.840 0.057 0.000 0.836 85 L CB 1.982 44.031 42.059 -0.016 0.000 1.324 85 L HN 0.634 nan 8.230 nan 0.000 0.406 86 I N 4.889 125.558 120.570 0.165 0.000 2.534 86 I HA 0.553 4.723 4.170 0.000 0.000 0.288 86 I C -1.475 174.798 176.117 0.261 0.000 1.077 86 I CA -0.560 60.848 61.300 0.180 0.000 1.051 86 I CB 1.663 39.806 38.000 0.240 0.000 1.234 86 I HN 0.727 nan 8.210 nan 0.000 0.425 87 M N 7.044 126.732 119.600 0.147 0.000 2.436 87 M HA 0.510 4.991 4.480 0.000 0.000 0.331 87 M C -1.385 175.016 176.300 0.168 0.000 1.135 87 M CA -0.443 55.005 55.300 0.246 0.000 0.987 87 M CB 2.062 34.693 32.600 0.052 0.000 1.687 87 M HN 0.384 nan 8.290 nan 0.000 0.445 88 F N 1.983 122.114 119.950 0.301 0.000 2.575 88 F HA 0.771 5.298 4.527 0.000 0.000 0.330 88 F C -0.612 175.333 175.800 0.242 0.000 1.056 88 F CA -1.009 57.133 58.000 0.236 0.000 0.964 88 F CB 1.830 40.928 39.000 0.164 0.000 1.258 88 F HN 0.393 nan 8.300 nan 0.000 0.484 89 L N 3.009 124.431 121.223 0.331 0.000 2.666 89 L HA 0.500 4.840 4.340 0.000 0.000 0.258 89 L C -1.407 175.527 176.870 0.106 0.000 0.991 89 L CA -0.233 54.706 54.840 0.165 0.000 0.916 89 L CB 0.393 42.531 42.059 0.132 0.000 1.199 89 L HN 0.372 nan 8.230 nan 0.000 0.439 90 I N 3.373 123.985 120.570 0.070 0.000 2.692 90 I HA 0.540 4.710 4.170 0.000 0.000 0.284 90 I C 1.299 177.405 176.117 -0.018 0.000 1.159 90 I CA 0.950 62.262 61.300 0.020 0.000 1.423 90 I CB 0.698 38.697 38.000 -0.003 0.000 1.380 90 I HN 0.705 nan 8.210 nan 0.000 0.580 91 G N 3.932 112.704 108.800 -0.046 0.000 2.788 91 G HA2 0.456 4.416 3.960 0.000 0.000 0.293 91 G HA3 0.456 4.416 3.960 0.000 0.000 0.293 91 G C 0.323 175.187 174.900 -0.059 0.000 1.305 91 G CA -0.675 44.392 45.100 -0.055 0.000 1.005 91 G HN 0.549 nan 8.290 nan 0.000 0.496 92 K N -0.074 120.294 120.400 -0.053 0.000 1.988 92 K HA -0.102 4.218 4.320 0.000 0.000 0.221 92 K C 0.926 177.494 176.600 -0.052 0.000 1.053 92 K CA 1.417 57.676 56.287 -0.046 0.000 0.959 92 K CB -0.285 32.190 32.500 -0.041 0.000 0.728 92 K HN 0.566 nan 8.250 nan 0.000 0.447 93 E N 1.857 122.016 120.200 -0.068 0.000 2.461 93 E HA -0.030 4.320 4.350 0.000 0.000 0.263 93 E C -2.226 174.324 176.600 -0.085 0.000 1.143 93 E CA -1.131 55.223 56.400 -0.076 0.000 0.994 93 E CB -0.088 29.544 29.700 -0.113 0.000 0.973 93 E HN 0.190 nan 8.360 nan 0.000 0.457 94 P HA 0.023 nan 4.420 nan 0.000 0.276 94 P C 0.672 177.903 177.300 -0.116 0.000 1.244 94 P CA -0.406 62.682 63.100 -0.020 0.000 0.801 94 P CB 0.801 32.583 31.700 0.137 0.000 1.006 95 L N 1.764 122.919 121.223 -0.114 0.000 2.042 95 L HA -0.213 4.127 4.340 0.000 0.000 0.210 95 L C 2.647 179.424 176.870 -0.156 0.000 1.076 95 L CA 2.229 56.910 54.840 -0.264 0.000 0.749 95 L CB -2.499 39.509 42.059 -0.084 0.000 0.893 95 L HN 0.530 nan 8.230 nan 0.000 0.432 96 Y N 1.002 121.265 120.300 -0.062 0.000 2.348 96 Y HA -0.289 4.261 4.550 0.000 0.000 0.285 96 Y C 2.310 178.209 175.900 -0.001 0.000 1.173 96 Y CA 1.809 59.910 58.100 0.002 0.000 1.263 96 Y CB -1.111 37.350 38.460 0.001 0.000 0.974 96 Y HN 0.124 nan 8.280 nan 0.000 0.547 97 T N -0.061 114.115 114.554 -0.630 0.000 2.614 97 T HA 0.292 4.643 4.350 0.000 0.000 0.263 97 T C 1.011 175.524 174.700 -0.311 0.000 1.055 97 T CA 1.513 63.238 62.100 -0.625 0.000 1.162 97 T CB -0.878 67.740 68.868 -0.416 0.000 0.863 97 T HN 0.713 nan 8.240 nan 0.000 0.414 98 G N -0.634 108.005 108.800 -0.269 0.000 2.325 98 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 98 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 98 G C -2.116 172.645 174.900 -0.231 0.000 1.274 98 G CA -0.988 44.065 45.100 -0.078 0.000 0.857 98 G HN 0.167 nan 8.290 nan 0.000 0.499 99 F N -0.604 119.324 119.950 -0.036 0.000 2.664 99 F HA 0.735 5.263 4.527 0.000 0.000 0.317 99 F C -0.159 175.614 175.800 -0.046 0.000 1.108 99 F CA -0.938 57.047 58.000 -0.025 0.000 0.957 99 F CB 2.543 41.554 39.000 0.017 0.000 1.365 99 F HN 0.050 nan 8.300 nan 0.000 0.475 100 K N 2.895 123.393 120.400 0.162 0.000 2.592 100 K HA 0.478 4.799 4.320 0.000 0.000 0.212 100 K C -1.040 175.647 176.600 0.144 0.000 1.013 100 K CA -0.011 56.296 56.287 0.035 0.000 1.034 100 K CB 1.056 33.462 32.500 -0.157 0.000 1.292 100 K HN 0.510 nan 8.250 nan 0.000 0.521 101 I N 2.751 123.437 120.570 0.193 0.000 2.499 101 I HA 0.377 4.548 4.170 0.000 0.000 0.296 101 I C 0.143 176.315 176.117 0.092 0.000 0.992 101 I CA -0.887 60.483 61.300 0.117 0.000 1.297 101 I CB 0.989 39.023 38.000 0.056 0.000 1.410 101 I HN 0.163 nan 8.210 nan 0.000 0.507 102 L N 4.715 125.928 121.223 -0.017 0.000 2.372 102 L HA 0.610 4.950 4.340 0.000 0.000 0.274 102 L C 0.032 176.813 176.870 -0.148 0.000 0.988 102 L CA -0.393 54.360 54.840 -0.144 0.000 0.833 102 L CB 1.846 43.781 42.059 -0.205 0.000 1.236 102 L HN 0.727 nan 8.230 nan 0.000 0.410 103 G N 2.177 110.873 108.800 -0.174 0.000 2.473 103 G HA2 0.889 4.849 3.960 0.000 0.000 0.321 103 G HA3 0.889 4.849 3.960 0.000 0.000 0.321 103 G C -1.384 173.441 174.900 -0.125 0.000 1.200 103 G CA -0.414 44.604 45.100 -0.136 0.000 0.963 103 G HN 0.769 nan 8.290 nan 0.000 0.483 104 A N 0.734 123.504 122.820 -0.083 0.000 2.590 104 A HA 0.648 4.969 4.320 0.000 0.000 0.296 104 A C -0.993 176.567 177.584 -0.040 0.000 1.050 104 A CA -0.821 51.167 52.037 -0.082 0.000 0.697 104 A CB 0.701 19.639 19.000 -0.104 0.000 1.277 104 A HN 1.715 nan 8.150 nan 0.000 0.411 105 H N -0.268 118.782 119.070 -0.033 0.000 2.467 105 H HA 0.701 5.257 4.556 0.000 0.000 0.331 105 H C 0.490 175.807 175.328 -0.018 0.000 1.120 105 H CA -0.336 55.697 56.048 -0.025 0.000 1.270 105 H CB 0.640 30.389 29.762 -0.022 0.000 1.466 105 H HN 0.677 nan 8.280 nan 0.000 0.504 106 I N -1.169 119.443 120.570 0.069 0.000 3.968 106 I HA 0.149 4.319 4.170 0.000 0.000 0.328 106 I C -0.328 175.838 176.117 0.082 0.000 1.290 106 I CA -0.507 60.798 61.300 0.008 0.000 1.163 106 I CB -0.086 37.904 38.000 -0.017 0.000 1.024 106 I HN 0.489 nan 8.210 nan 0.000 0.413 107 D N 1.651 122.181 120.400 0.217 0.000 2.329 107 D HA 0.389 5.029 4.640 0.000 0.000 0.246 107 D C -0.416 176.016 176.300 0.220 0.000 1.111 107 D CA -0.189 53.929 54.000 0.197 0.000 0.941 107 D CB 1.744 42.671 40.800 0.212 0.000 1.169 107 D HN 0.064 nan 8.370 nan 0.000 0.441 108 S N -0.010 115.789 115.700 0.165 0.000 2.541 108 S HA 0.475 4.945 4.470 0.000 0.000 0.271 108 S C -2.752 171.919 174.600 0.117 0.000 1.133 108 S CA -1.081 57.151 58.200 0.054 0.000 0.876 108 S CB 2.103 65.214 63.200 -0.148 0.000 1.105 108 S HN 0.464 nan 8.310 nan 0.000 0.470 109 P HA 0.264 nan 4.420 nan 0.000 0.265 109 P C -0.734 176.681 177.300 0.191 0.000 1.187 109 P CA 0.025 63.075 63.100 -0.085 0.000 0.766 109 P CB 0.207 31.696 31.700 -0.351 0.000 0.820 110 R N 1.292 121.832 120.500 0.066 0.000 2.789 110 R HA 0.559 4.899 4.340 0.000 0.000 0.279 110 R C -1.170 174.996 176.300 -0.223 0.000 1.010 110 R CA -0.983 55.063 56.100 -0.089 0.000 0.855 110 R CB -0.111 30.321 30.300 0.220 0.000 1.312 110 R HN 0.189 nan 8.270 nan 0.000 0.479 111 L N 0.623 121.686 121.223 -0.267 0.000 2.375 111 L HA 0.736 5.076 4.340 0.000 0.000 0.268 111 L C -0.842 176.016 176.870 -0.021 0.000 1.058 111 L CA -0.771 53.999 54.840 -0.116 0.000 0.803 111 L CB 1.335 43.343 42.059 -0.085 0.000 1.212 111 L HN 0.878 nan 8.230 nan 0.000 0.451 112 D N 0.803 121.206 120.400 0.005 0.000 2.726 112 D HA 0.239 4.879 4.640 0.000 0.000 0.203 112 D C -0.678 175.615 176.300 -0.011 0.000 1.297 112 D CA -0.617 53.373 54.000 -0.017 0.000 0.863 112 D CB 0.459 41.225 40.800 -0.057 0.000 1.669 112 D HN 0.302 nan 8.370 nan 0.000 0.561 113 L N 1.221 122.423 121.223 -0.035 0.000 2.667 113 L HA -0.092 4.249 4.340 0.000 0.000 0.296 113 L C 1.466 178.307 176.870 -0.048 0.000 1.252 113 L CA 0.417 55.222 54.840 -0.057 0.000 0.891 113 L CB -0.062 41.932 42.059 -0.109 0.000 1.141 113 L HN 0.298 nan 8.230 nan 0.000 0.501 114 K N 1.997 122.370 120.400 -0.045 0.000 2.462 114 K HA 0.049 4.369 4.320 0.000 0.000 0.257 114 K C 1.107 177.677 176.600 -0.050 0.000 1.062 114 K CA -0.641 55.622 56.287 -0.041 0.000 0.923 114 K CB 0.248 32.737 32.500 -0.018 0.000 1.210 114 K HN 0.549 nan 8.250 nan 0.000 0.502 115 Q N 0.658 120.436 119.800 -0.036 0.000 2.172 115 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 115 Q C -0.062 175.944 176.000 0.010 0.000 0.964 115 Q CA 1.116 56.916 55.803 -0.005 0.000 0.855 115 Q CB 0.096 28.828 28.738 -0.010 0.000 0.918 115 Q HN 0.422 nan 8.270 nan 0.000 0.444 116 N N 0.436 119.117 118.700 -0.031 0.000 2.723 116 N HA 0.132 4.873 4.740 0.000 0.000 0.290 116 N C -2.048 173.405 175.510 -0.094 0.000 1.882 116 N CA -0.786 52.240 53.050 -0.041 0.000 0.851 116 N CB 1.263 39.749 38.487 -0.001 0.000 1.234 116 N HN 0.093 nan 8.380 nan 0.000 0.491 117 P HA -0.106 nan 4.420 nan 0.000 0.217 117 P C 0.678 177.894 177.300 -0.140 0.000 1.150 117 P CA 0.401 63.378 63.100 -0.204 0.000 0.832 117 P CB 0.745 32.223 31.700 -0.370 0.000 0.787 118 L N 1.397 122.437 121.223 -0.305 0.000 2.418 118 L HA 0.217 4.557 4.340 0.000 0.000 0.274 118 L C -0.312 176.586 176.870 0.047 0.000 1.135 118 L CA -0.518 54.222 54.840 -0.166 0.000 0.870 118 L CB -0.818 41.143 42.059 -0.164 0.000 1.154 118 L HN 0.068 nan 8.230 nan 0.000 0.462 119 Y N 2.146 122.412 120.300 -0.057 0.000 2.638 119 Y HA 0.635 5.185 4.550 0.000 0.000 0.335 119 Y C -1.344 174.555 175.900 -0.003 0.000 1.155 119 Y CA -1.254 56.833 58.100 -0.022 0.000 1.046 119 Y CB 1.066 39.509 38.460 -0.028 0.000 1.303 119 Y HN 0.609 nan 8.280 nan 0.000 0.460 120 E N 2.214 122.470 120.200 0.093 0.000 2.216 120 E HA 0.215 4.565 4.350 0.000 0.000 0.260 120 E C -2.013 174.667 176.600 0.134 0.000 0.880 120 E CA -0.628 55.769 56.400 -0.005 0.000 0.765 120 E CB 1.272 30.987 29.700 0.024 0.000 1.174 120 E HN 0.772 nan 8.360 nan 0.000 0.417 121 D N 3.677 124.135 120.400 0.096 0.000 2.481 121 D HA 0.148 4.788 4.640 0.000 0.000 0.246 121 D C -1.131 175.214 176.300 0.075 0.000 1.109 121 D CA -0.202 53.891 54.000 0.155 0.000 0.845 121 D CB 1.258 42.232 40.800 0.290 0.000 1.160 121 D HN 0.532 nan 8.370 nan 0.000 0.534 122 T N 4.687 119.277 114.554 0.060 0.000 2.781 122 T HA -0.166 4.184 4.350 0.000 0.000 0.476 122 T C 0.353 175.069 174.700 0.027 0.000 0.785 122 T CA 0.829 62.953 62.100 0.040 0.000 2.497 122 T CB -0.760 68.131 68.868 0.039 0.000 1.663 122 T HN 0.761 nan 8.240 nan 0.000 0.547 123 D N -1.314 119.100 120.400 0.024 0.000 4.508 123 D HA -0.269 4.371 4.640 0.000 0.000 0.178 123 D C 1.116 177.420 176.300 0.008 0.000 0.644 123 D CA 1.844 55.854 54.000 0.018 0.000 1.244 123 D CB -1.320 39.489 40.800 0.015 0.000 0.727 123 D HN 0.855 nan 8.370 nan 0.000 0.495 124 L N 0.063 121.287 121.223 0.001 0.000 2.517 124 L HA 0.369 4.709 4.340 0.000 0.000 0.294 124 L C 0.462 177.300 176.870 -0.054 0.000 1.264 124 L CA 0.272 55.102 54.840 -0.016 0.000 0.839 124 L CB -0.046 42.005 42.059 -0.013 0.000 1.098 124 L HN 0.416 nan 8.230 nan 0.000 0.525 125 A N 2.715 125.485 122.820 -0.082 0.000 2.304 125 A HA 0.745 5.066 4.320 0.000 0.000 0.314 125 A C -0.242 177.182 177.584 -0.267 0.000 1.187 125 A CA -0.715 51.213 52.037 -0.182 0.000 0.810 125 A CB 1.289 20.221 19.000 -0.113 0.000 1.183 125 A HN 0.752 nan 8.150 nan 0.000 0.487 126 M N 0.835 120.093 119.600 -0.570 0.000 2.278 126 M HA 0.663 5.143 4.480 0.000 0.000 0.227 126 M C -0.827 175.178 176.300 -0.492 0.000 1.138 126 M CA -0.539 54.449 55.300 -0.519 0.000 1.014 126 M CB 0.558 32.838 32.600 -0.533 0.000 1.289 126 M HN 0.504 nan 8.290 nan 0.000 0.567 127 L N 0.985 122.071 121.223 -0.228 0.000 2.541 127 L HA 0.341 4.682 4.340 0.000 0.000 0.266 127 L C -1.028 175.877 176.870 0.058 0.000 0.966 127 L CA -0.297 54.481 54.840 -0.103 0.000 0.871 127 L CB 1.425 43.399 42.059 -0.141 0.000 1.232 127 L HN 0.502 nan 8.230 nan 0.000 0.408 128 E N 1.840 122.139 120.200 0.166 0.000 2.437 128 E HA 0.358 4.708 4.350 0.000 0.000 0.263 128 E C 0.095 176.724 176.600 0.047 0.000 1.030 128 E CA 0.278 56.755 56.400 0.129 0.000 0.934 128 E CB 0.803 30.545 29.700 0.070 0.000 0.943 128 E HN 0.665 nan 8.360 nan 0.000 0.444 129 T N -1.026 113.568 114.554 0.065 0.000 2.716 129 T HA 0.444 4.794 4.350 0.000 0.000 0.286 129 T C -0.586 174.197 174.700 0.140 0.000 1.052 129 T CA -0.810 61.333 62.100 0.071 0.000 1.024 129 T CB 2.077 70.982 68.868 0.062 0.000 1.349 129 T HN 0.529 nan 8.240 nan 0.000 0.525 130 H N 0.996 120.081 119.070 0.025 0.000 3.225 130 H HA 0.189 4.745 4.556 0.000 0.000 0.338 130 H C -1.317 174.014 175.328 0.005 0.000 1.433 130 H CA -0.827 55.237 56.048 0.028 0.000 1.648 130 H CB 0.038 29.778 29.762 -0.037 0.000 2.064 130 H HN 0.819 nan 8.280 nan 0.000 0.587 131 Y N 3.326 123.605 120.300 -0.035 0.000 2.890 131 Y HA 0.230 4.780 4.550 0.000 0.000 0.341 131 Y C -1.117 174.832 175.900 0.081 0.000 1.269 131 Y CA -0.228 57.833 58.100 -0.065 0.000 1.517 131 Y CB -0.001 38.355 38.460 -0.174 0.000 1.314 131 Y HN 0.472 nan 8.280 nan 0.000 0.622 132 Y N 2.738 122.943 120.300 -0.158 0.000 2.442 132 Y HA 0.567 5.117 4.550 0.001 0.000 0.344 132 Y C 0.601 176.409 175.900 -0.154 0.000 0.976 132 Y CA -0.712 57.274 58.100 -0.190 0.000 1.040 132 Y CB 1.950 40.334 38.460 -0.126 0.000 1.228 132 Y HN 1.142 nan 8.280 nan 0.000 0.451 133 G N 2.300 110.557 108.800 -0.907 0.000 2.234 133 G HA2 0.025 3.985 3.960 0.000 0.000 0.235 133 G HA3 0.025 3.985 3.960 0.000 0.000 0.235 133 G C 0.706 175.378 174.900 -0.380 0.000 0.997 133 G CA 0.191 44.801 45.100 -0.817 0.000 0.623 133 G HN 2.188 nan 8.290 nan 0.000 0.514 134 G N -0.356 108.352 108.800 -0.153 0.000 2.643 134 G HA2 0.110 4.070 3.960 0.000 0.000 0.280 134 G HA3 0.110 4.070 3.960 0.000 0.000 0.280 134 G C 0.601 175.465 174.900 -0.060 0.000 1.120 134 G CA 0.372 45.480 45.100 0.015 0.000 1.165 134 G HN 1.915 nan 8.290 nan 0.000 0.540 135 I N -1.880 118.594 120.570 -0.160 0.000 3.564 135 I HA 0.376 4.547 4.170 0.000 0.000 0.294 135 I C 2.050 177.955 176.117 -0.354 0.000 1.289 135 I CA 0.271 61.439 61.300 -0.220 0.000 1.325 135 I CB -0.179 37.558 38.000 -0.439 0.000 1.039 135 I HN 0.249 nan 8.210 nan 0.000 0.474 136 K N 1.506 121.593 120.400 -0.521 0.000 4.460 136 K HA -0.308 4.012 4.320 0.000 0.000 0.286 136 K C 0.527 176.730 176.600 -0.660 0.000 0.773 136 K CA 2.346 58.286 56.287 -0.579 0.000 1.065 136 K CB -1.276 31.101 32.500 -0.205 0.000 1.517 136 K HN 0.577 nan 8.250 nan 0.000 0.679 137 K N 1.120 121.318 120.400 -0.335 0.000 2.228 137 K HA 0.031 4.351 4.320 0.000 0.000 0.284 137 K C -0.247 176.277 176.600 -0.127 0.000 1.088 137 K CA 0.013 56.215 56.287 -0.141 0.000 0.941 137 K CB -0.107 32.380 32.500 -0.023 0.000 1.158 137 K HN 0.223 nan 8.250 nan 0.000 0.438 138 Y N 1.262 121.547 120.300 -0.025 0.000 2.544 138 Y HA -0.038 4.512 4.550 0.000 0.000 0.356 138 Y C 0.555 176.533 175.900 0.131 0.000 1.173 138 Y CA -0.094 58.001 58.100 -0.008 0.000 1.318 138 Y CB -0.174 38.214 38.460 -0.120 0.000 1.207 138 Y HN 0.411 nan 8.280 nan 0.000 0.490 139 Q N -0.875 119.084 119.800 0.265 0.000 3.179 139 Q HA 0.029 4.370 4.340 0.000 0.000 0.328 139 Q C -0.217 175.934 176.000 0.252 0.000 1.336 139 Q CA 0.165 56.092 55.803 0.208 0.000 0.939 139 Q CB -0.626 28.186 28.738 0.123 0.000 1.658 139 Q HN 0.541 nan 8.270 nan 0.000 0.486 140 W N -0.513 120.829 121.300 0.070 0.000 2.991 140 W HA 0.195 4.855 4.660 0.000 0.000 0.391 140 W C 0.775 177.340 176.519 0.076 0.000 1.054 140 W CA -0.339 57.048 57.345 0.070 0.000 1.856 140 W CB 0.409 29.905 29.460 0.061 0.000 1.132 140 W HN 0.180 nan 8.180 nan 0.000 0.601 141 V N -2.194 117.865 119.914 0.242 0.000 2.987 141 V HA -0.005 4.115 4.120 0.000 0.000 0.130 141 V C 1.887 178.053 176.094 0.119 0.000 0.992 141 V CA 1.416 63.818 62.300 0.170 0.000 1.418 141 V CB -1.588 30.311 31.823 0.126 0.000 0.961 141 V HN 0.039 nan 8.190 nan 0.000 0.398 142 T N 2.226 116.832 114.554 0.086 0.000 2.850 142 T HA -0.249 4.101 4.350 0.000 0.000 0.232 142 T C 0.887 175.623 174.700 0.060 0.000 1.186 142 T CA 2.548 64.686 62.100 0.063 0.000 1.104 142 T CB -1.206 67.689 68.868 0.045 0.000 0.792 142 T HN 0.888 nan 8.240 nan 0.000 0.505 143 L N 1.843 123.100 121.223 0.057 0.000 2.506 143 L HA 0.296 4.636 4.340 0.000 0.000 0.281 143 L C -2.781 174.135 176.870 0.076 0.000 1.228 143 L CA -1.738 53.139 54.840 0.061 0.000 0.850 143 L CB -1.134 40.970 42.059 0.075 0.000 1.110 143 L HN -0.027 nan 8.230 nan 0.000 0.496 144 P HA 0.279 nan 4.420 nan 0.000 0.267 144 P C -0.708 176.653 177.300 0.102 0.000 1.205 144 P CA -0.026 63.128 63.100 0.090 0.000 0.765 144 P CB 0.750 32.499 31.700 0.081 0.000 0.828 145 L N 2.788 124.094 121.223 0.138 0.000 2.319 145 L HA 0.806 5.146 4.340 0.000 0.000 0.267 145 L C 0.196 177.208 176.870 0.238 0.000 1.011 145 L CA -0.779 54.153 54.840 0.153 0.000 0.818 145 L CB 1.450 43.626 42.059 0.194 0.000 1.316 145 L HN 0.342 nan 8.230 nan 0.000 0.432 146 A N 2.046 124.981 122.820 0.191 0.000 2.413 146 A HA 0.877 5.197 4.320 0.000 0.000 0.307 146 A C -0.939 176.778 177.584 0.221 0.000 1.087 146 A CA -0.480 51.711 52.037 0.257 0.000 0.750 146 A CB 1.021 20.165 19.000 0.241 0.000 1.296 146 A HN 0.560 nan 8.150 nan 0.000 0.423 147 I N 1.611 122.271 120.570 0.150 0.000 2.359 147 I HA 0.475 4.645 4.170 0.000 0.000 0.294 147 I C -0.015 176.143 176.117 0.068 0.000 0.987 147 I CA -0.318 61.011 61.300 0.047 0.000 1.225 147 I CB 1.400 39.296 38.000 -0.173 0.000 1.366 147 I HN 0.784 nan 8.210 nan 0.000 0.466 148 H N 2.608 121.652 119.070 -0.044 0.000 3.436 148 H HA 0.864 5.420 4.556 0.000 0.000 0.312 148 H C 0.377 175.676 175.328 -0.048 0.000 1.675 148 H CA 0.043 56.072 56.048 -0.031 0.000 1.361 148 H CB 1.062 30.810 29.762 -0.024 0.000 1.731 148 H HN 0.794 nan 8.280 nan 0.000 0.732 149 G N -0.958 107.909 108.800 0.113 0.000 2.548 149 G HA2 0.116 4.077 3.960 0.000 0.000 0.208 149 G HA3 0.116 4.077 3.960 0.000 0.000 0.208 149 G C -1.334 173.552 174.900 -0.022 0.000 1.308 149 G CA -0.271 44.841 45.100 0.020 0.000 0.924 149 G HN 0.957 nan 8.290 nan 0.000 0.540 150 V N -0.273 119.613 119.914 -0.046 0.000 3.012 150 V HA 0.784 4.904 4.120 0.000 0.000 0.307 150 V C -0.678 175.361 176.094 -0.092 0.000 1.166 150 V CA -0.812 61.447 62.300 -0.068 0.000 0.974 150 V CB 1.842 33.639 31.823 -0.043 0.000 1.040 150 V HN 1.059 nan 8.190 nan 0.000 0.428 151 I N 5.228 125.720 120.570 -0.130 0.000 2.474 151 I HA 0.576 4.746 4.170 0.000 0.000 0.294 151 I C -0.810 175.239 176.117 -0.114 0.000 1.005 151 I CA -1.068 60.141 61.300 -0.153 0.000 1.113 151 I CB 2.096 39.935 38.000 -0.269 0.000 1.289 151 I HN 0.319 nan 8.210 nan 0.000 0.436 152 V N 6.106 125.964 119.914 -0.094 0.000 2.357 152 V HA 0.309 4.430 4.120 0.000 0.000 0.284 152 V C 0.318 176.369 176.094 -0.071 0.000 1.018 152 V CA -0.998 61.262 62.300 -0.068 0.000 0.841 152 V CB 1.260 33.055 31.823 -0.047 0.000 0.991 152 V HN 0.601 nan 8.190 nan 0.000 0.437 153 K N 3.068 123.432 120.400 -0.061 0.000 2.286 153 K HA 0.117 4.437 4.320 0.000 0.000 0.256 153 K C 1.250 177.826 176.600 -0.039 0.000 0.999 153 K CA -0.218 56.036 56.287 -0.054 0.000 0.908 153 K CB 0.965 33.441 32.500 -0.039 0.000 0.981 153 K HN 0.538 nan 8.250 nan 0.000 0.500 154 K N 1.416 121.795 120.400 -0.034 0.000 2.147 154 K HA -0.188 4.132 4.320 0.000 0.000 0.205 154 K C 0.946 177.535 176.600 -0.018 0.000 1.049 154 K CA 2.067 58.340 56.287 -0.024 0.000 0.936 154 K CB 0.023 32.511 32.500 -0.019 0.000 0.722 154 K HN 0.594 nan 8.250 nan 0.000 0.446 155 D N -1.516 118.874 120.400 -0.017 0.000 2.348 155 D HA -0.034 4.606 4.640 0.000 0.000 0.216 155 D C 1.138 177.431 176.300 -0.012 0.000 0.970 155 D CA 1.100 55.092 54.000 -0.012 0.000 0.889 155 D CB 0.073 40.867 40.800 -0.010 0.000 0.912 155 D HN 0.392 nan 8.370 nan 0.000 0.524 156 G N -0.958 107.832 108.800 -0.016 0.000 2.184 156 G HA2 -0.225 3.736 3.960 0.000 0.000 0.206 156 G HA3 -0.225 3.736 3.960 0.000 0.000 0.206 156 G C 0.280 175.171 174.900 -0.014 0.000 0.995 156 G CA 0.082 45.173 45.100 -0.015 0.000 0.651 156 G HN 0.417 nan 8.290 nan 0.000 0.511 157 T N 1.621 116.166 114.554 -0.015 0.000 2.817 157 T HA 0.443 4.793 4.350 0.000 0.000 0.295 157 T C 0.770 175.460 174.700 -0.017 0.000 0.958 157 T CA 0.368 62.461 62.100 -0.012 0.000 1.157 157 T CB 1.062 69.925 68.868 -0.009 0.000 0.898 157 T HN 0.295 nan 8.240 nan 0.000 0.536 158 I N 4.644 125.207 120.570 -0.012 0.000 2.301 158 I HA 0.249 4.420 4.170 0.000 0.000 0.292 158 I C 0.393 176.505 176.117 -0.008 0.000 1.046 158 I CA -0.706 60.584 61.300 -0.017 0.000 1.282 158 I CB 0.836 38.829 38.000 -0.012 0.000 1.409 158 I HN 0.389 nan 8.210 nan 0.000 0.484 159 V N 4.474 124.376 119.914 -0.020 0.000 2.427 159 V HA 0.526 4.646 4.120 0.000 0.000 0.286 159 V C -0.206 175.881 176.094 -0.011 0.000 1.034 159 V CA -0.724 61.582 62.300 0.010 0.000 0.893 159 V CB 1.449 33.286 31.823 0.023 0.000 0.982 159 V HN 0.571 nan 8.190 nan 0.000 0.452 160 N N 3.417 122.139 118.700 0.037 0.000 2.455 160 N HA 0.582 5.323 4.740 0.000 0.000 0.280 160 N C -0.757 174.783 175.510 0.051 0.000 1.055 160 N CA -0.274 52.788 53.050 0.020 0.000 0.961 160 N CB 2.052 40.555 38.487 0.027 0.000 1.121 160 N HN 0.664 nan 8.380 nan 0.000 0.476 161 V N 1.054 120.950 119.914 -0.029 0.000 2.495 161 V HA 0.428 4.548 4.120 0.000 0.000 0.298 161 V C -0.189 175.862 176.094 -0.073 0.000 1.031 161 V CA -0.694 61.586 62.300 -0.033 0.000 0.871 161 V CB 1.788 33.497 31.823 -0.189 0.000 0.988 161 V HN 0.840 nan 8.190 nan 0.000 0.432 162 C N 5.899 125.159 119.300 -0.067 0.000 3.354 162 C HA 0.592 5.053 4.460 0.000 0.000 0.314 162 C C -0.823 174.093 174.990 -0.123 0.000 1.019 162 C CA -0.221 58.642 59.018 -0.259 0.000 1.293 162 C CB -0.432 27.154 27.740 -0.257 0.000 1.747 162 C HN 0.681 nan 8.230 nan 0.000 0.580 163 V N 4.205 124.089 119.914 -0.050 0.000 2.513 163 V HA 0.874 4.995 4.120 0.000 0.000 0.299 163 V C 1.126 177.317 176.094 0.162 0.000 1.035 163 V CA 0.806 63.170 62.300 0.107 0.000 0.889 163 V CB 1.462 33.441 31.823 0.261 0.000 0.988 163 V HN 1.231 nan 8.190 nan 0.000 0.440 164 G N 2.936 111.818 108.800 0.137 0.000 2.179 164 G HA2 -0.169 3.792 3.960 0.000 0.000 0.220 164 G HA3 -0.169 3.792 3.960 0.000 0.000 0.220 164 G C 0.559 175.514 174.900 0.092 0.000 0.990 164 G CA 0.238 45.418 45.100 0.133 0.000 0.646 164 G HN 0.588 nan 8.290 nan 0.000 0.517 165 E N 0.742 120.977 120.200 0.059 0.000 2.075 165 E HA 0.067 4.417 4.350 0.000 0.000 0.190 165 E C 0.713 177.338 176.600 0.042 0.000 0.969 165 E CA 0.277 56.712 56.400 0.059 0.000 0.815 165 E CB -0.076 29.649 29.700 0.042 0.000 0.776 165 E HN 0.547 nan 8.360 nan 0.000 0.457 166 D N 2.033 122.449 120.400 0.026 0.000 2.399 166 D HA -0.036 4.605 4.640 0.000 0.000 0.241 166 D C 0.495 176.808 176.300 0.022 0.000 1.133 166 D CA 0.139 54.151 54.000 0.020 0.000 0.890 166 D CB 0.757 41.564 40.800 0.011 0.000 1.201 166 D HN -0.025 nan 8.370 nan 0.000 0.432 167 D N 0.958 121.371 120.400 0.021 0.000 2.389 167 D HA -0.112 4.528 4.640 0.000 0.000 0.221 167 D C 0.718 177.022 176.300 0.008 0.000 0.974 167 D CA 0.776 54.787 54.000 0.018 0.000 0.923 167 D CB 0.266 41.077 40.800 0.019 0.000 0.892 167 D HN 0.315 nan 8.370 nan 0.000 0.518 168 N N 0.488 119.191 118.700 0.005 0.000 2.184 168 N HA -0.006 4.735 4.740 0.000 0.000 0.206 168 N C -0.149 175.358 175.510 -0.006 0.000 1.151 168 N CA -0.059 52.990 53.050 -0.002 0.000 0.878 168 N CB 1.076 39.562 38.487 -0.002 0.000 1.014 168 N HN 0.112 nan 8.380 nan 0.000 0.512 169 D N 2.195 122.596 120.400 0.001 0.000 2.304 169 D HA 0.217 4.858 4.640 0.000 0.000 0.247 169 D C -1.790 174.496 176.300 -0.024 0.000 1.089 169 D CA -0.951 53.052 54.000 0.005 0.000 0.910 169 D CB 1.425 42.244 40.800 0.031 0.000 1.199 169 D HN 0.100 nan 8.370 nan 0.000 0.426 170 P HA 0.127 nan 4.420 nan 0.000 0.274 170 P C -0.377 176.769 177.300 -0.257 0.000 1.256 170 P CA -0.410 62.585 63.100 -0.175 0.000 0.795 170 P CB 0.894 32.458 31.700 -0.227 0.000 1.038 171 V N -2.972 116.703 119.914 -0.398 0.000 3.158 171 V HA 0.753 4.873 4.120 0.000 0.000 0.315 171 V C -0.632 175.026 176.094 -0.728 0.000 1.148 171 V CA -0.806 61.294 62.300 -0.333 0.000 1.042 171 V CB 1.355 33.125 31.823 -0.088 0.000 1.101 171 V HN 0.386 nan 8.190 nan 0.000 0.448 172 F N -0.850 119.124 119.950 0.040 0.000 2.675 172 F HA 1.018 5.545 4.527 0.000 0.000 0.324 172 F C 0.605 176.435 175.800 0.051 0.000 1.106 172 F CA 0.014 58.039 58.000 0.041 0.000 0.970 172 F CB 2.214 41.240 39.000 0.043 0.000 1.385 172 F HN 1.088 nan 8.300 nan 0.000 0.489 173 G N -0.360 108.595 108.800 0.259 0.000 2.368 173 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 173 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 173 G C -2.545 172.446 174.900 0.152 0.000 1.467 173 G CA -0.733 44.475 45.100 0.179 0.000 0.804 173 G HN 0.494 nan 8.290 nan 0.000 0.535 174 V N 1.318 121.318 119.914 0.144 0.000 2.427 174 V HA 0.618 4.738 4.120 0.000 0.000 0.286 174 V C 0.919 177.070 176.094 0.097 0.000 1.034 174 V CA -0.178 62.195 62.300 0.123 0.000 0.893 174 V CB 1.162 33.072 31.823 0.144 0.000 0.982 174 V HN 1.145 nan 8.190 nan 0.000 0.452 175 S N 2.921 118.667 115.700 0.076 0.000 2.645 175 S HA 0.635 5.106 4.470 0.000 0.000 0.266 175 S C -0.676 173.956 174.600 0.054 0.000 1.258 175 S CA -0.552 57.683 58.200 0.060 0.000 0.990 175 S CB 1.638 64.868 63.200 0.050 0.000 0.967 175 S HN 0.819 nan 8.310 nan 0.000 0.556 176 D N -0.586 119.840 120.400 0.044 0.000 2.937 176 D HA 0.319 4.959 4.640 0.000 0.000 0.215 176 D C -0.366 175.951 176.300 0.028 0.000 1.274 176 D CA -0.619 53.403 54.000 0.035 0.000 0.869 176 D CB 0.858 41.682 40.800 0.039 0.000 1.675 176 D HN 0.659 nan 8.370 nan 0.000 0.538 177 I N 2.496 123.080 120.570 0.023 0.000 3.017 177 I HA -0.025 4.145 4.170 0.000 0.000 0.310 177 I C 1.048 177.176 176.117 0.018 0.000 1.220 177 I CA -0.128 61.186 61.300 0.024 0.000 1.450 177 I CB -0.199 37.812 38.000 0.019 0.000 1.317 177 I HN 0.333 nan 8.210 nan 0.000 0.570 178 L N 5.090 126.331 121.223 0.031 0.000 2.467 178 L HA 0.185 4.525 4.340 0.000 0.000 0.270 178 L C 1.504 178.354 176.870 -0.034 0.000 1.205 178 L CA -0.879 53.971 54.840 0.016 0.000 0.828 178 L CB 0.686 42.806 42.059 0.100 0.000 1.101 178 L HN 0.669 nan 8.230 nan 0.000 0.479 179 V N -0.975 118.853 119.914 -0.143 0.000 2.469 179 V HA -0.261 3.859 4.120 0.000 0.000 0.251 179 V C 2.253 178.256 176.094 -0.152 0.000 1.064 179 V CA 1.739 63.936 62.300 -0.171 0.000 1.066 179 V CB -1.475 30.205 31.823 -0.239 0.000 0.667 179 V HN 0.973 nan 8.190 nan 0.000 0.461 180 H N 0.337 119.413 119.070 0.009 0.000 2.422 180 H HA 0.002 4.558 4.556 0.000 0.000 0.298 180 H C 1.572 176.904 175.328 0.007 0.000 1.098 180 H CA 2.053 58.105 56.048 0.007 0.000 1.315 180 H CB 0.075 29.841 29.762 0.007 0.000 1.382 180 H HN 0.462 nan 8.280 nan 0.000 0.523 181 L N -0.539 120.748 121.223 0.107 0.000 3.069 181 L HA 0.303 4.643 4.340 0.000 0.000 0.271 181 L C 1.801 178.691 176.870 0.033 0.000 1.201 181 L CA 0.174 55.053 54.840 0.064 0.000 1.015 181 L CB 0.385 42.481 42.059 0.061 0.000 1.371 181 L HN 0.042 nan 8.230 nan 0.000 0.574 182 A N -1.259 121.571 122.820 0.017 0.000 2.259 182 A HA 0.021 4.341 4.320 0.000 0.000 0.208 182 A C 2.287 179.873 177.584 0.005 0.000 1.201 182 A CA 0.990 53.031 52.037 0.005 0.000 0.824 182 A CB -0.275 18.720 19.000 -0.008 0.000 0.838 182 A HN 0.294 nan 8.150 nan 0.000 0.485 183 S N 0.360 116.066 115.700 0.010 0.000 2.368 183 S HA -0.274 4.196 4.470 0.000 0.000 0.226 183 S C 1.817 176.421 174.600 0.007 0.000 1.044 183 S CA 2.082 60.288 58.200 0.009 0.000 1.062 183 S CB -0.290 62.919 63.200 0.015 0.000 0.931 183 S HN 0.706 nan 8.310 nan 0.000 0.440 184 E N 0.320 120.525 120.200 0.008 0.000 2.333 184 E HA -0.082 4.269 4.350 0.000 0.000 0.198 184 E C 1.098 177.699 176.600 0.001 0.000 1.007 184 E CA 0.384 56.787 56.400 0.005 0.000 0.845 184 E CB 0.021 29.724 29.700 0.005 0.000 0.766 184 E HN 0.605 nan 8.360 nan 0.000 0.507 185 Q N 1.113 120.913 119.800 0.001 0.000 2.835 185 Q HA 0.122 4.462 4.340 0.000 0.000 0.235 185 Q C 0.537 176.537 176.000 -0.000 0.000 1.313 185 Q CA -0.211 55.591 55.803 -0.002 0.000 1.053 185 Q CB 0.167 28.903 28.738 -0.002 0.000 1.443 185 Q HN 0.395 nan 8.270 nan 0.000 0.576 186 L N -0.109 121.114 121.223 0.000 0.000 2.953 186 L HA 0.535 4.875 4.340 0.000 0.000 0.258 186 L C 0.245 177.117 176.870 0.002 0.000 1.100 186 L CA -0.420 54.422 54.840 0.002 0.000 0.971 186 L CB 0.243 42.304 42.059 0.003 0.000 1.474 186 L HN 0.191 nan 8.230 nan 0.000 0.540 187 E N 3.079 123.279 120.200 -0.000 0.000 2.415 187 E HA 0.079 4.430 4.350 0.000 0.000 0.263 187 E C -0.514 176.086 176.600 -0.000 0.000 0.995 187 E CA 0.271 56.670 56.400 -0.001 0.000 0.915 187 E CB 0.278 29.976 29.700 -0.004 0.000 0.951 187 E HN 0.103 nan 8.360 nan 0.000 0.449 188 K N 3.478 123.879 120.400 0.002 0.000 5.135 188 K HA -0.275 4.046 4.320 0.000 0.000 0.556 188 K C 0.523 177.127 176.600 0.008 0.000 1.469 188 K CA 1.059 57.349 56.287 0.005 0.000 1.255 188 K CB -0.305 32.196 32.500 0.003 0.000 1.862 188 K HN 0.764 nan 8.250 nan 0.000 0.289 189 K N 2.316 122.724 120.400 0.012 0.000 2.209 189 K HA -0.111 4.209 4.320 0.000 0.000 0.204 189 K C 1.951 178.566 176.600 0.026 0.000 1.048 189 K CA 1.383 57.681 56.287 0.019 0.000 0.940 189 K CB -0.042 32.469 32.500 0.018 0.000 0.729 189 K HN 0.606 nan 8.250 nan 0.000 0.451 190 A N 0.288 123.121 122.820 0.021 0.000 1.985 190 A HA -0.156 4.164 4.320 0.000 0.000 0.223 190 A C 0.688 178.303 177.584 0.051 0.000 1.189 190 A CA 1.983 54.037 52.037 0.028 0.000 0.658 190 A CB -0.236 18.775 19.000 0.018 0.000 0.820 190 A HN 0.284 nan 8.150 nan 0.000 0.464 191 S N -3.050 112.668 115.700 0.030 0.000 2.354 191 S HA 0.370 4.840 4.470 0.000 0.000 0.306 191 S C -0.345 174.232 174.600 -0.037 0.000 0.900 191 S CA -0.353 57.852 58.200 0.008 0.000 0.921 191 S CB 0.947 64.143 63.200 -0.007 0.000 1.209 191 S HN 0.364 nan 8.310 nan 0.000 0.433 192 K N 2.093 122.469 120.400 -0.040 0.000 2.533 192 K HA 0.503 4.823 4.320 0.000 0.000 0.202 192 K C -1.054 175.506 176.600 -0.067 0.000 1.096 192 K CA 0.285 56.544 56.287 -0.046 0.000 1.056 192 K CB 1.042 33.531 32.500 -0.019 0.000 0.890 192 K HN 0.361 nan 8.250 nan 0.000 0.552 193 V N 1.846 121.691 119.914 -0.116 0.000 2.555 193 V HA 0.406 4.526 4.120 0.000 0.000 0.283 193 V C -0.365 175.480 176.094 -0.415 0.000 1.020 193 V CA -0.474 61.736 62.300 -0.149 0.000 0.883 193 V CB 1.455 33.258 31.823 -0.034 0.000 1.030 193 V HN 0.241 nan 8.190 nan 0.000 0.448 194 I N 1.659 121.944 120.570 -0.474 0.000 4.845 194 I HA 0.171 4.341 4.170 0.000 0.000 0.376 194 I C 1.390 177.212 176.117 -0.492 0.000 1.188 194 I CA 0.082 60.872 61.300 -0.850 0.000 1.390 194 I CB 0.466 38.021 38.000 -0.742 0.000 1.939 194 I HN 0.763 nan 8.210 nan 0.000 0.641 195 E N 1.686 121.726 120.200 -0.266 0.000 2.589 195 E HA -0.059 4.291 4.350 0.000 0.000 0.266 195 E C 0.444 176.977 176.600 -0.112 0.000 1.387 195 E CA 0.965 57.276 56.400 -0.150 0.000 1.155 195 E CB 0.236 29.884 29.700 -0.086 0.000 0.967 195 E HN 0.206 nan 8.360 nan 0.000 0.529 196 G N 0.217 108.984 108.800 -0.056 0.000 4.658 196 G HA2 0.109 4.070 3.960 0.000 0.000 0.279 196 G HA3 0.109 4.070 3.960 0.000 0.000 0.279 196 G C -0.610 174.303 174.900 0.021 0.000 0.997 196 G CA -0.363 44.729 45.100 -0.013 0.000 0.765 196 G HN 0.383 nan 8.290 nan 0.000 0.442 197 E N 1.424 121.641 120.200 0.030 0.000 4.170 197 E HA 0.203 4.553 4.350 0.000 0.000 0.215 197 E C -1.190 175.507 176.600 0.162 0.000 1.119 197 E CA -0.485 55.971 56.400 0.092 0.000 1.396 197 E CB 0.247 29.931 29.700 -0.026 0.000 1.182 197 E HN 0.466 nan 8.360 nan 0.000 0.438 198 D N -0.208 120.264 120.400 0.120 0.000 2.592 198 D HA 0.568 5.208 4.640 0.000 0.000 0.259 198 D C 0.241 176.596 176.300 0.092 0.000 1.144 198 D CA -1.308 52.753 54.000 0.102 0.000 1.080 198 D CB 0.885 41.730 40.800 0.074 0.000 1.225 198 D HN -0.043 nan 8.370 nan 0.000 0.619 199 L N 0.815 122.088 121.223 0.084 0.000 2.492 199 L HA -0.106 4.235 4.340 0.000 0.000 0.668 199 L C -1.410 175.491 176.870 0.052 0.000 1.022 199 L CA -0.276 54.615 54.840 0.085 0.000 1.371 199 L CB -1.758 40.349 42.059 0.081 0.000 2.041 199 L HN 0.805 nan 8.230 nan 0.000 0.953 200 N N 5.399 124.136 118.700 0.062 0.000 2.472 200 N HA 0.434 5.174 4.740 0.000 0.000 0.277 200 N C 1.136 176.724 175.510 0.131 0.000 1.081 200 N CA -0.207 52.861 53.050 0.030 0.000 0.973 200 N CB 1.057 39.549 38.487 0.008 0.000 1.105 200 N HN 0.795 nan 8.380 nan 0.000 0.470 201 I N -1.078 119.563 120.570 0.119 0.000 3.956 201 I HA 0.325 4.495 4.170 0.000 0.000 0.333 201 I C -0.119 176.102 176.117 0.174 0.000 1.302 201 I CA -0.407 61.063 61.300 0.284 0.000 1.122 201 I CB -0.231 37.908 38.000 0.231 0.000 1.013 201 I HN 0.489 nan 8.210 nan 0.000 0.405 202 L N -0.861 120.404 121.223 0.069 0.000 2.781 202 L HA 0.596 4.936 4.340 0.000 0.000 0.256 202 L C -1.711 175.165 176.870 0.011 0.000 0.930 202 L CA -0.730 54.133 54.840 0.038 0.000 0.967 202 L CB 1.306 43.394 42.059 0.047 0.000 1.551 202 L HN -0.029 nan 8.230 nan 0.000 0.445 203 I N 1.687 122.261 120.570 0.006 0.000 3.474 203 I HA 0.917 5.087 4.170 0.000 0.000 0.294 203 I C 1.656 177.777 176.117 0.006 0.000 1.185 203 I CA 1.049 62.351 61.300 0.003 0.000 1.003 203 I CB 1.735 39.735 38.000 -0.000 0.000 1.327 203 I HN 0.989 nan 8.210 nan 0.000 0.541 204 G N 0.995 109.799 108.800 0.007 0.000 3.318 204 G HA2 -0.395 3.565 3.960 0.000 0.000 0.519 204 G HA3 -0.395 3.565 3.960 0.000 0.000 0.519 204 G C 0.589 175.496 174.900 0.013 0.000 0.920 204 G CA 1.058 46.164 45.100 0.010 0.000 0.758 204 G HN 1.155 nan 8.290 nan 0.000 1.160 205 S N -0.620 115.087 115.700 0.011 0.000 3.348 205 S HA -0.224 4.246 4.470 0.000 0.000 0.366 205 S C 0.285 174.897 174.600 0.020 0.000 0.953 205 S CA 1.041 59.249 58.200 0.013 0.000 1.255 205 S CB -1.208 61.998 63.200 0.010 0.000 0.906 205 S HN 1.283 nan 8.310 nan 0.000 0.495 206 I N 1.239 121.823 120.570 0.023 0.000 2.354 206 I HA 0.619 4.790 4.170 0.000 0.000 0.286 206 I C -2.347 173.792 176.117 0.037 0.000 1.007 206 I CA -1.696 59.624 61.300 0.034 0.000 1.167 206 I CB 1.965 39.983 38.000 0.030 0.000 1.320 206 I HN 0.098 nan 8.210 nan 0.000 0.458 207 P HA 0.257 nan 4.420 nan 0.000 0.294 207 P C -1.705 175.633 177.300 0.063 0.000 1.004 207 P CA -0.408 62.734 63.100 0.070 0.000 0.629 207 P CB 1.432 33.200 31.700 0.114 0.000 1.608 208 L N 1.418 122.704 121.223 0.105 0.000 2.257 208 L HA 0.442 4.783 4.340 0.000 0.000 0.290 208 L C 0.374 177.302 176.870 0.097 0.000 1.044 208 L CA -0.026 54.854 54.840 0.066 0.000 0.810 208 L CB -0.299 41.748 42.059 -0.020 0.000 1.193 208 L HN 0.279 nan 8.230 nan 0.000 0.425 209 K N 2.558 122.991 120.400 0.055 0.000 3.185 209 K HA -0.266 4.054 4.320 0.000 0.000 0.298 209 K C 0.015 176.645 176.600 0.050 0.000 1.178 209 K CA 1.154 57.469 56.287 0.048 0.000 0.882 209 K CB -1.908 30.622 32.500 0.051 0.000 1.218 209 K HN 0.952 nan 8.250 nan 0.000 0.454 210 D N -1.704 118.731 120.400 0.059 0.000 2.701 210 D HA -0.176 4.464 4.640 0.000 0.000 0.235 210 D C 0.663 176.986 176.300 0.039 0.000 1.155 210 D CA 1.528 55.557 54.000 0.048 0.000 0.649 210 D CB -1.785 39.034 40.800 0.032 0.000 1.050 210 D HN 0.605 nan 8.370 nan 0.000 0.425 211 G N 0.207 109.036 108.800 0.049 0.000 3.574 211 G HA2 0.200 4.161 3.960 0.000 0.000 0.262 211 G HA3 0.200 4.161 3.960 0.000 0.000 0.262 211 G C 0.722 175.614 174.900 -0.012 0.000 1.231 211 G CA -0.050 45.063 45.100 0.021 0.000 1.608 211 G HN 0.172 nan 8.290 nan 0.000 0.628 212 E N 0.459 120.655 120.200 -0.006 0.000 3.454 212 E HA -0.281 4.069 4.350 0.000 0.000 0.262 212 E C 0.345 176.914 176.600 -0.051 0.000 1.466 212 E CA 1.412 57.800 56.400 -0.020 0.000 2.118 212 E CB -0.811 28.875 29.700 -0.023 0.000 2.041 212 E HN 0.742 nan 8.360 nan 0.000 0.490 213 E N 0.506 120.670 120.200 -0.060 0.000 6.253 213 E HA -0.226 4.124 4.350 0.000 0.000 0.182 213 E C 0.423 176.998 176.600 -0.043 0.000 1.242 213 E CA 0.914 57.264 56.400 -0.084 0.000 1.417 213 E CB -0.365 29.213 29.700 -0.202 0.000 0.969 213 E HN 0.453 nan 8.360 nan 0.000 0.317 214 K N 1.930 122.318 120.400 -0.020 0.000 2.054 214 K HA -0.294 4.027 4.320 0.000 0.000 0.227 214 K C 0.783 177.392 176.600 0.016 0.000 1.019 214 K CA 2.552 58.840 56.287 0.001 0.000 0.978 214 K CB -0.370 32.134 32.500 0.006 0.000 0.782 214 K HN 0.633 nan 8.250 nan 0.000 0.454 215 Q N 1.279 121.093 119.800 0.022 0.000 3.107 215 Q HA 0.032 4.372 4.340 0.000 0.000 0.268 215 Q C 0.600 176.644 176.000 0.072 0.000 1.382 215 Q CA 0.099 55.931 55.803 0.048 0.000 0.927 215 Q CB 0.076 28.851 28.738 0.062 0.000 1.755 215 Q HN 0.263 nan 8.270 nan 0.000 0.545 216 K N 0.044 120.482 120.400 0.062 0.000 2.001 216 K HA -0.114 4.206 4.320 0.000 0.000 0.208 216 K C 1.833 178.494 176.600 0.102 0.000 1.048 216 K CA 1.059 57.401 56.287 0.092 0.000 0.932 216 K CB 0.092 32.628 32.500 0.060 0.000 0.715 216 K HN 0.202 nan 8.250 nan 0.000 0.437 217 V N 2.286 122.238 119.914 0.062 0.000 2.324 217 V HA -0.309 3.811 4.120 0.000 0.000 0.250 217 V C 2.399 178.522 176.094 0.049 0.000 1.060 217 V CA 1.840 64.167 62.300 0.044 0.000 1.042 217 V CB -0.468 31.368 31.823 0.022 0.000 0.650 217 V HN 0.369 nan 8.190 nan 0.000 0.450 218 K N -0.327 120.109 120.400 0.059 0.000 1.984 218 K HA -0.273 4.047 4.320 0.000 0.000 0.209 218 K C 2.324 178.983 176.600 0.099 0.000 1.046 218 K CA 2.057 58.382 56.287 0.062 0.000 0.934 218 K CB -0.393 32.149 32.500 0.070 0.000 0.717 218 K HN 0.555 nan 8.250 nan 0.000 0.438 219 H N 0.860 119.949 119.070 0.033 0.000 2.325 219 H HA -0.207 4.349 4.556 0.000 0.000 0.293 219 H C 1.907 177.258 175.328 0.038 0.000 1.106 219 H CA 2.503 58.573 56.048 0.037 0.000 1.247 219 H CB -0.498 29.282 29.762 0.030 0.000 1.359 219 H HN 0.418 nan 8.280 nan 0.000 0.488 220 N N -0.402 118.300 118.700 0.004 0.000 2.069 220 N HA -0.147 4.593 4.740 0.000 0.000 0.191 220 N C 1.941 177.425 175.510 -0.043 0.000 1.031 220 N CA 1.510 54.531 53.050 -0.048 0.000 0.852 220 N CB -0.469 38.027 38.487 0.015 0.000 1.018 220 N HN 0.395 nan 8.380 nan 0.000 0.423 221 I N -0.056 120.516 120.570 0.004 0.000 2.286 221 I HA -0.134 4.036 4.170 0.000 0.000 0.248 221 I C 2.138 178.278 176.117 0.038 0.000 1.115 221 I CA 1.006 62.325 61.300 0.033 0.000 1.392 221 I CB -0.428 37.603 38.000 0.052 0.000 1.065 221 I HN 0.298 nan 8.210 nan 0.000 0.418 222 M N 0.487 120.100 119.600 0.023 0.000 2.117 222 M HA -0.225 4.255 4.480 0.000 0.000 0.262 222 M C 2.189 178.481 176.300 -0.014 0.000 1.065 222 M CA 1.757 57.081 55.300 0.040 0.000 1.114 222 M CB -0.716 31.911 32.600 0.045 0.000 1.361 222 M HN 0.143 nan 8.290 nan 0.000 0.408 223 K N 0.349 120.688 120.400 -0.101 0.000 2.026 223 K HA -0.146 4.174 4.320 0.000 0.000 0.208 223 K C 1.890 178.469 176.600 -0.036 0.000 1.048 223 K CA 1.847 58.070 56.287 -0.107 0.000 0.929 223 K CB -0.654 31.731 32.500 -0.191 0.000 0.713 223 K HN 0.498 nan 8.250 nan 0.000 0.439 224 I N 1.092 121.653 120.570 -0.015 0.000 2.226 224 I HA -0.274 3.896 4.170 0.000 0.000 0.245 224 I C 2.296 178.443 176.117 0.050 0.000 1.100 224 I CA 0.672 61.980 61.300 0.014 0.000 1.374 224 I CB -0.164 37.855 38.000 0.031 0.000 1.057 224 I HN 0.090 nan 8.210 nan 0.000 0.413 225 L N 0.833 122.108 121.223 0.087 0.000 2.376 225 L HA -0.141 4.200 4.340 0.000 0.000 0.219 225 L C 1.973 178.932 176.870 0.149 0.000 1.133 225 L CA 1.426 56.365 54.840 0.165 0.000 0.816 225 L CB -0.776 41.381 42.059 0.164 0.000 0.933 225 L HN 0.263 nan 8.230 nan 0.000 0.449 226 N N -0.675 118.062 118.700 0.061 0.000 2.290 226 N HA -0.135 4.605 4.740 0.000 0.000 0.179 226 N C 1.698 177.218 175.510 0.016 0.000 1.016 226 N CA 1.046 54.116 53.050 0.034 0.000 0.871 226 N CB 0.133 38.620 38.487 -0.000 0.000 0.987 226 N HN 0.324 nan 8.380 nan 0.000 0.431 227 E N 0.122 120.317 120.200 -0.007 0.000 2.038 227 E HA -0.123 4.228 4.350 0.000 0.000 0.195 227 E C 0.161 176.713 176.600 -0.080 0.000 1.000 227 E CA 1.035 57.413 56.400 -0.037 0.000 0.803 227 E CB -0.004 29.673 29.700 -0.039 0.000 0.750 227 E HN 0.380 nan 8.360 nan 0.000 0.448 228 K N 0.019 120.338 120.400 -0.135 0.000 2.168 228 K HA 0.188 4.508 4.320 0.000 0.000 0.258 228 K C -0.358 176.057 176.600 -0.308 0.000 1.010 228 K CA -0.220 55.834 56.287 -0.387 0.000 0.929 228 K CB 0.531 32.633 32.500 -0.664 0.000 0.998 228 K HN 0.040 nan 8.250 nan 0.000 0.479 229 Y N -0.286 119.993 120.300 -0.034 0.000 2.896 229 Y HA -0.436 4.114 4.550 0.000 0.000 0.466 229 Y C 0.687 176.557 175.900 -0.050 0.000 1.196 229 Y CA 1.091 59.162 58.100 -0.048 0.000 2.514 229 Y CB -0.774 37.647 38.460 -0.066 0.000 1.231 229 Y HN 0.775 nan 8.280 nan 0.000 0.632 230 D N -0.253 120.235 120.400 0.147 0.000 3.941 230 D HA 0.184 4.824 4.640 0.000 0.000 0.254 230 D C -0.882 175.417 176.300 -0.001 0.000 1.536 230 D CA 0.498 54.524 54.000 0.043 0.000 0.788 230 D CB -0.837 39.976 40.800 0.022 0.000 1.432 230 D HN 0.616 nan 8.370 nan 0.000 0.733 231 I N -1.347 119.208 120.570 -0.026 0.000 3.078 231 I HA 0.765 4.935 4.170 0.000 0.000 0.318 231 I C 0.508 176.563 176.117 -0.104 0.000 1.016 231 I CA -0.569 60.656 61.300 -0.126 0.000 1.130 231 I CB 1.593 39.420 38.000 -0.289 0.000 1.397 231 I HN 0.032 nan 8.210 nan 0.000 0.570 232 S N 0.064 115.685 115.700 -0.131 0.000 2.745 232 S HA 0.343 4.813 4.470 0.000 0.000 0.306 232 S C 0.573 175.141 174.600 -0.053 0.000 1.137 232 S CA -0.691 57.475 58.200 -0.057 0.000 0.900 232 S CB 1.626 64.812 63.200 -0.024 0.000 1.176 232 S HN 0.781 nan 8.310 nan 0.000 0.520 233 E N 0.482 120.720 120.200 0.065 0.000 2.160 233 E HA -0.147 4.203 4.350 0.000 0.000 0.195 233 E C 1.010 177.739 176.600 0.215 0.000 0.991 233 E CA 0.999 57.519 56.400 0.200 0.000 0.810 233 E CB -0.023 29.781 29.700 0.174 0.000 0.742 233 E HN 0.722 nan 8.360 nan 0.000 0.466 234 E N -0.519 119.730 120.200 0.082 0.000 4.471 234 E HA -0.118 4.232 4.350 0.000 0.000 0.438 234 E C 0.313 176.897 176.600 -0.026 0.000 1.497 234 E CA 0.414 56.850 56.400 0.061 0.000 2.657 234 E CB 0.403 30.118 29.700 0.024 0.000 1.488 234 E HN -0.054 nan 8.360 nan 0.000 0.743 235 D N -1.695 118.675 120.400 -0.050 0.000 3.177 235 D HA -0.274 4.367 4.640 0.000 0.000 0.179 235 D C 1.142 177.371 176.300 -0.119 0.000 1.613 235 D CA 1.985 55.906 54.000 -0.131 0.000 2.105 235 D CB -1.518 39.130 40.800 -0.253 0.000 1.351 235 D HN 0.420 nan 8.370 nan 0.000 0.417 236 F N 1.004 120.929 119.950 -0.042 0.000 2.202 236 F HA -0.169 4.359 4.527 0.001 0.000 0.301 236 F C 2.603 178.376 175.800 -0.046 0.000 1.082 236 F CA 1.110 59.080 58.000 -0.050 0.000 1.313 236 F CB -0.058 38.919 39.000 -0.038 0.000 1.024 236 F HN 0.003 nan 8.300 nan 0.000 0.495 237 V N -0.642 119.357 119.914 0.143 0.000 2.392 237 V HA -0.274 3.846 4.120 0.000 0.000 0.249 237 V C 1.633 177.743 176.094 0.026 0.000 1.059 237 V CA 2.041 64.381 62.300 0.066 0.000 1.051 237 V CB -0.845 31.003 31.823 0.040 0.000 0.658 237 V HN 0.436 nan 8.190 nan 0.000 0.455 238 S N -0.841 114.863 115.700 0.007 0.000 2.481 238 S HA 0.712 5.182 4.470 0.000 0.000 0.243 238 S C 0.009 174.591 174.600 -0.030 0.000 1.152 238 S CA 0.054 58.244 58.200 -0.017 0.000 1.168 238 S CB 0.383 63.566 63.200 -0.028 0.000 0.835 238 S HN 0.499 nan 8.310 nan 0.000 0.474 239 A N 0.848 123.664 122.820 -0.006 0.000 2.312 239 A HA 0.861 5.181 4.320 0.000 0.000 0.310 239 A C -0.405 177.170 177.584 -0.014 0.000 1.139 239 A CA -0.716 51.312 52.037 -0.015 0.000 0.886 239 A CB 0.992 20.018 19.000 0.043 0.000 1.350 239 A HN 0.354 nan 8.150 nan 0.000 0.479 240 E N 0.584 120.769 120.200 -0.025 0.000 2.593 240 E HA 0.449 4.800 4.350 0.000 0.000 0.232 240 E C -1.094 175.485 176.600 -0.035 0.000 1.026 240 E CA -0.616 55.760 56.400 -0.040 0.000 0.772 240 E CB -0.103 29.567 29.700 -0.050 0.000 1.310 240 E HN 0.531 nan 8.360 nan 0.000 0.413 241 L N 1.410 122.613 121.223 -0.033 0.000 2.653 241 L HA 0.255 4.595 4.340 0.000 0.000 0.288 241 L C -0.109 176.733 176.870 -0.047 0.000 1.243 241 L CA 0.711 55.529 54.840 -0.037 0.000 0.906 241 L CB 0.028 42.057 42.059 -0.050 0.000 1.154 241 L HN 0.299 nan 8.230 nan 0.000 0.498 242 E N 3.833 124.016 120.200 -0.028 0.000 2.640 242 E HA 0.374 4.724 4.350 0.000 0.000 0.360 242 E C -1.426 175.182 176.600 0.013 0.000 1.014 242 E CA -0.287 56.108 56.400 -0.009 0.000 0.757 242 E CB 1.245 30.958 29.700 0.022 0.000 1.565 242 E HN 0.553 nan 8.360 nan 0.000 0.381 243 I N 2.096 122.673 120.570 0.011 0.000 2.354 243 I HA 0.415 4.586 4.170 0.000 0.000 0.292 243 I C -0.141 176.016 176.117 0.067 0.000 0.989 243 I CA -0.814 60.513 61.300 0.045 0.000 1.188 243 I CB 1.733 39.772 38.000 0.064 0.000 1.342 243 I HN 0.105 nan 8.210 nan 0.000 0.457 244 V N 7.772 127.674 119.914 -0.020 0.000 3.049 244 V HA 0.555 4.675 4.120 0.000 0.000 0.309 244 V C -2.346 173.559 176.094 -0.316 0.000 1.148 244 V CA -1.749 60.379 62.300 -0.286 0.000 0.990 244 V CB 2.980 34.432 31.823 -0.618 0.000 1.039 244 V HN 0.544 nan 8.190 nan 0.000 0.430 245 P HA 0.200 nan 4.420 nan 0.000 0.268 245 P C -0.776 176.370 177.300 -0.256 0.000 1.205 245 P CA 0.163 63.010 63.100 -0.422 0.000 0.771 245 P CB 0.834 32.102 31.700 -0.721 0.000 0.858 246 A N 2.356 125.166 122.820 -0.017 0.000 2.279 246 A HA 0.752 5.073 4.320 0.000 0.000 0.303 246 A C 0.573 178.262 177.584 0.176 0.000 1.108 246 A CA 0.151 52.232 52.037 0.072 0.000 0.830 246 A CB -0.019 19.049 19.000 0.114 0.000 1.106 246 A HN 0.878 nan 8.150 nan 0.000 0.493 247 G N 0.531 109.428 108.800 0.161 0.000 2.640 247 G HA2 0.085 4.045 3.960 0.000 0.000 0.686 247 G HA3 0.085 4.045 3.960 0.000 0.000 0.686 247 G C -0.831 174.197 174.900 0.213 0.000 1.229 247 G CA -0.582 44.663 45.100 0.242 0.000 0.796 247 G HN 0.872 nan 8.290 nan 0.000 0.654 248 K N 0.802 121.296 120.400 0.158 0.000 2.202 248 K HA 0.683 5.003 4.320 0.000 0.000 0.264 248 K C 0.965 177.651 176.600 0.145 0.000 1.010 248 K CA 0.066 56.383 56.287 0.051 0.000 0.940 248 K CB 1.146 33.629 32.500 -0.028 0.000 0.983 248 K HN 1.206 nan 8.250 nan 0.000 0.475 249 A N 2.378 125.191 122.820 -0.012 0.000 2.448 249 A HA 0.173 4.493 4.320 0.000 0.000 0.239 249 A C -0.010 177.740 177.584 0.277 0.000 1.080 249 A CA 0.073 52.198 52.037 0.148 0.000 0.779 249 A CB 0.298 19.281 19.000 -0.029 0.000 1.026 249 A HN 0.610 nan 8.150 nan 0.000 0.499 250 R N 0.103 120.919 120.500 0.526 0.000 2.922 250 R HA 0.348 4.688 4.340 0.000 0.000 0.256 250 R C -1.478 175.098 176.300 0.460 0.000 1.138 250 R CA -0.932 55.529 56.100 0.603 0.000 0.995 250 R CB 0.821 31.291 30.300 0.284 0.000 1.226 250 R HN 0.755 nan 8.270 nan 0.000 0.481 251 D N 1.271 121.791 120.400 0.199 0.000 2.312 251 D HA 0.118 4.758 4.640 0.000 0.000 0.252 251 D C -0.844 175.525 176.300 0.116 0.000 1.150 251 D CA 0.368 54.409 54.000 0.069 0.000 0.870 251 D CB 0.509 41.273 40.800 -0.060 0.000 1.153 251 D HN 0.232 nan 8.370 nan 0.000 0.457 252 Y N 1.471 121.798 120.300 0.046 0.000 2.341 252 Y HA 0.450 5.000 4.550 0.000 0.000 0.337 252 Y C 0.476 176.374 175.900 -0.004 0.000 1.014 252 Y CA 0.215 58.325 58.100 0.017 0.000 1.111 252 Y CB 1.183 39.677 38.460 0.056 0.000 1.194 252 Y HN 0.605 nan 8.280 nan 0.000 0.462 253 G N 4.172 112.600 108.800 -0.621 0.000 2.650 253 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 253 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 253 G C -0.393 174.368 174.900 -0.231 0.000 1.205 253 G CA -0.556 44.309 45.100 -0.393 0.000 0.781 253 G HN 0.572 nan 8.290 nan 0.000 0.648 254 F N 0.833 120.686 119.950 -0.163 0.000 2.333 254 F HA 0.045 4.572 4.527 0.000 0.000 0.300 254 F C 2.353 178.090 175.800 -0.104 0.000 1.083 254 F CA 2.011 59.938 58.000 -0.121 0.000 1.395 254 F CB 0.163 39.102 39.000 -0.102 0.000 1.056 254 F HN 0.586 nan 8.300 nan 0.000 0.529 255 D N -1.436 119.011 120.400 0.078 0.000 2.424 255 D HA 0.049 4.689 4.640 0.000 0.000 0.220 255 D C 0.512 176.791 176.300 -0.034 0.000 1.150 255 D CA -0.231 53.763 54.000 -0.010 0.000 0.831 255 D CB -0.567 40.184 40.800 -0.080 0.000 0.981 255 D HN 0.097 nan 8.370 nan 0.000 0.500 256 R N 0.137 120.630 120.500 -0.011 0.000 3.484 256 R HA -0.197 4.143 4.340 0.000 0.000 0.260 256 R C 0.784 177.125 176.300 0.069 0.000 1.053 256 R CA 0.906 57.009 56.100 0.006 0.000 0.703 256 R CB -2.417 27.869 30.300 -0.023 0.000 1.089 256 R HN 0.480 nan 8.270 nan 0.000 0.459 257 S N -1.492 114.258 115.700 0.084 0.000 2.501 257 S HA 0.094 4.564 4.470 0.000 0.000 0.220 257 S C 0.879 175.691 174.600 0.353 0.000 0.997 257 S CA 0.159 58.478 58.200 0.199 0.000 0.919 257 S CB 0.331 63.535 63.200 0.007 0.000 0.778 257 S HN 0.267 nan 8.310 nan 0.000 0.523 258 M N 0.768 120.542 119.600 0.289 0.000 2.796 258 M HA 0.626 5.106 4.480 0.000 0.000 0.303 258 M C -1.435 175.040 176.300 0.292 0.000 1.240 258 M CA -0.794 54.692 55.300 0.309 0.000 0.831 258 M CB 2.408 35.206 32.600 0.329 0.000 1.750 258 M HN -0.137 nan 8.290 nan 0.000 0.484 259 V N 1.190 121.261 119.914 0.262 0.000 2.577 259 V HA 0.521 4.641 4.120 0.000 0.000 0.303 259 V C -0.994 175.242 176.094 0.236 0.000 1.042 259 V CA -0.610 61.858 62.300 0.280 0.000 0.872 259 V CB 1.791 33.784 31.823 0.283 0.000 0.998 259 V HN 0.882 nan 8.190 nan 0.000 0.423 260 M N 4.084 123.864 119.600 0.300 0.000 2.205 260 M HA 0.811 5.291 4.480 0.000 0.000 0.344 260 M C -0.019 176.539 176.300 0.431 0.000 1.085 260 M CA 0.096 55.562 55.300 0.277 0.000 1.001 260 M CB 1.338 34.103 32.600 0.275 0.000 1.626 260 M HN 0.918 nan 8.290 nan 0.000 0.442 261 G N 2.914 111.932 108.800 0.364 0.000 2.547 261 G HA2 0.273 4.234 3.960 0.000 0.000 0.291 261 G HA3 0.273 4.234 3.960 0.000 0.000 0.291 261 G C -2.645 172.225 174.900 -0.051 0.000 1.471 261 G CA -0.706 44.528 45.100 0.224 0.000 0.798 261 G HN 0.705 nan 8.290 nan 0.000 0.504 262 Y N 0.502 120.544 120.300 -0.430 0.000 2.301 262 Y HA 0.457 5.007 4.550 0.000 0.000 0.328 262 Y C 1.384 177.158 175.900 -0.210 0.000 1.242 262 Y CA 1.398 59.247 58.100 -0.418 0.000 1.323 262 Y CB 1.558 39.667 38.460 -0.585 0.000 1.266 262 Y HN 1.880 nan 8.280 nan 0.000 0.527 263 G N 3.369 111.492 108.800 -1.128 0.000 2.234 263 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 263 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 263 G C 1.112 175.813 174.900 -0.331 0.000 0.987 263 G CA 0.571 45.207 45.100 -0.773 0.000 0.625 263 G HN 0.643 nan 8.290 nan 0.000 0.532 264 Q N 0.470 120.136 119.800 -0.223 0.000 2.207 264 Q HA -0.202 4.138 4.340 0.000 0.000 0.215 264 Q C 1.083 177.031 176.000 -0.086 0.000 1.006 264 Q CA 1.562 57.303 55.803 -0.103 0.000 0.903 264 Q CB -0.436 28.272 28.738 -0.050 0.000 0.947 264 Q HN 0.734 nan 8.270 nan 0.000 0.414 265 D N 0.979 121.331 120.400 -0.080 0.000 2.455 265 D HA -0.092 4.548 4.640 0.000 0.000 0.265 265 D C 0.375 176.623 176.300 -0.086 0.000 1.284 265 D CA 0.843 54.837 54.000 -0.010 0.000 0.944 265 D CB 0.196 41.070 40.800 0.123 0.000 1.121 265 D HN 0.199 nan 8.370 nan 0.000 0.525 266 D N 2.307 122.632 120.400 -0.125 0.000 2.463 266 D HA -0.317 4.323 4.640 0.000 0.000 0.165 266 D C 1.443 177.609 176.300 -0.223 0.000 1.471 266 D CA 1.920 55.760 54.000 -0.266 0.000 1.333 266 D CB -0.741 39.599 40.800 -0.766 0.000 1.227 266 D HN 0.567 nan 8.370 nan 0.000 0.427 267 R N 0.479 120.869 120.500 -0.183 0.000 2.193 267 R HA -0.009 4.331 4.340 0.000 0.000 0.229 267 R C 2.562 178.850 176.300 -0.019 0.000 1.110 267 R CA 1.436 57.469 56.100 -0.112 0.000 0.988 267 R CB -0.327 29.900 30.300 -0.121 0.000 0.871 267 R HN 0.591 nan 8.270 nan 0.000 0.458 268 I N -0.497 120.066 120.570 -0.013 0.000 2.353 268 I HA -0.278 3.892 4.170 0.000 0.000 0.248 268 I C 1.593 177.780 176.117 0.117 0.000 1.119 268 I CA 1.021 62.357 61.300 0.060 0.000 1.417 268 I CB 0.039 38.060 38.000 0.034 0.000 1.078 268 I HN 0.324 nan 8.210 nan 0.000 0.421 269 C N 0.946 120.286 119.300 0.067 0.000 2.457 269 C HA 0.036 4.496 4.460 0.000 0.000 0.278 269 C C 3.055 178.141 174.990 0.160 0.000 1.309 269 C CA 0.795 59.896 59.018 0.138 0.000 1.735 269 C CB -1.214 26.577 27.740 0.085 0.000 1.992 269 C HN 0.659 nan 8.230 nan 0.000 0.493 270 A N -1.002 121.852 122.820 0.056 0.000 2.024 270 A HA -0.211 4.109 4.320 0.000 0.000 0.220 270 A C 1.906 179.560 177.584 0.117 0.000 1.164 270 A CA 1.638 53.698 52.037 0.038 0.000 0.643 270 A CB -0.699 18.279 19.000 -0.037 0.000 0.806 270 A HN 0.692 nan 8.150 nan 0.000 0.451 271 Y N 1.223 121.559 120.300 0.061 0.000 2.177 271 Y HA -0.132 4.419 4.550 0.000 0.000 0.291 271 Y C 2.989 179.025 175.900 0.227 0.000 1.117 271 Y CA 2.309 60.478 58.100 0.116 0.000 1.114 271 Y CB -0.718 37.783 38.460 0.068 0.000 1.017 271 Y HN 0.421 nan 8.280 nan 0.000 0.505 272 T N -1.655 113.034 114.554 0.225 0.000 2.699 272 T HA -0.247 4.103 4.350 0.000 0.000 0.268 272 T C 2.107 176.952 174.700 0.242 0.000 1.036 272 T CA 1.945 64.141 62.100 0.160 0.000 1.147 272 T CB -1.260 67.660 68.868 0.086 0.000 0.862 272 T HN 0.463 nan 8.240 nan 0.000 0.446 273 S N 1.084 117.007 115.700 0.372 0.000 2.399 273 S HA -0.084 4.386 4.470 0.000 0.000 0.231 273 S C 1.713 176.381 174.600 0.113 0.000 1.022 273 S CA 0.867 59.207 58.200 0.233 0.000 0.983 273 S CB -1.027 62.153 63.200 -0.033 0.000 0.803 273 S HN 0.502 nan 8.310 nan 0.000 0.480 274 F N 2.756 122.643 119.950 -0.106 0.000 2.039 274 F HA 0.029 4.556 4.527 0.000 0.000 0.294 274 F C 2.471 178.165 175.800 -0.176 0.000 1.130 274 F CA 1.811 59.704 58.000 -0.179 0.000 1.189 274 F CB -0.727 38.103 39.000 -0.283 0.000 0.983 274 F HN 0.152 nan 8.300 nan 0.000 0.471 275 E N 0.429 120.471 120.200 -0.264 0.000 2.070 275 E HA -0.301 4.049 4.350 0.000 0.000 0.197 275 E C 2.323 178.824 176.600 -0.166 0.000 1.004 275 E CA 1.277 57.505 56.400 -0.287 0.000 0.805 275 E CB -0.624 28.980 29.700 -0.159 0.000 0.744 275 E HN 0.518 nan 8.360 nan 0.000 0.451 276 A N 1.407 124.200 122.820 -0.044 0.000 1.873 276 A HA -0.269 4.052 4.320 0.000 0.000 0.218 276 A C 2.183 179.756 177.584 -0.019 0.000 1.193 276 A CA 2.198 54.250 52.037 0.024 0.000 0.629 276 A CB -0.588 18.503 19.000 0.153 0.000 0.826 276 A HN 0.265 nan 8.150 nan 0.000 0.447 277 M N -0.414 119.154 119.600 -0.054 0.000 2.159 277 M HA -0.064 4.417 4.480 0.000 0.000 0.263 277 M C 1.931 178.169 176.300 -0.103 0.000 1.063 277 M CA 1.816 57.081 55.300 -0.058 0.000 1.110 277 M CB -0.626 31.936 32.600 -0.064 0.000 1.374 277 M HN 0.450 nan 8.290 nan 0.000 0.411 278 L N 0.427 121.478 121.223 -0.286 0.000 1.976 278 L HA -0.184 4.156 4.340 0.000 0.000 0.209 278 L C 1.742 178.558 176.870 -0.089 0.000 1.071 278 L CA 2.080 56.747 54.840 -0.288 0.000 0.746 278 L CB -0.657 41.021 42.059 -0.636 0.000 0.890 278 L HN 0.584 nan 8.230 nan 0.000 0.432 279 E N -0.371 119.779 120.200 -0.084 0.000 2.301 279 E HA -0.059 4.292 4.350 0.000 0.000 0.195 279 E C 0.232 176.834 176.600 0.003 0.000 1.171 279 E CA -0.193 56.196 56.400 -0.019 0.000 1.142 279 E CB -0.109 29.588 29.700 -0.004 0.000 1.218 279 E HN 0.249 nan 8.360 nan 0.000 0.448 280 M N 3.275 122.879 119.600 0.007 0.000 2.080 280 M HA 0.195 4.675 4.480 0.000 0.000 0.350 280 M C -0.727 175.584 176.300 0.018 0.000 1.143 280 M CA -0.263 55.047 55.300 0.018 0.000 1.064 280 M CB 0.820 33.435 32.600 0.025 0.000 1.429 280 M HN 0.154 nan 8.290 nan 0.000 0.418 281 K N 2.931 123.338 120.400 0.012 0.000 2.221 281 K HA 0.420 4.740 4.320 0.000 0.000 0.243 281 K C -0.036 176.563 176.600 -0.002 0.000 0.968 281 K CA -0.796 55.493 56.287 0.004 0.000 0.846 281 K CB 1.278 33.781 32.500 0.005 0.000 1.141 281 K HN 0.639 nan 8.250 nan 0.000 0.434 282 N N 0.373 119.068 118.700 -0.009 0.000 2.522 282 N HA -0.191 4.549 4.740 0.000 0.000 0.281 282 N C -1.686 173.814 175.510 -0.017 0.000 1.267 282 N CA 0.744 53.786 53.050 -0.013 0.000 0.675 282 N CB -0.697 37.785 38.487 -0.009 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.157 125.963 122.820 -0.023 0.000 2.290 283 A HA 0.410 4.730 4.320 0.000 0.000 0.310 283 A C 1.135 178.692 177.584 -0.044 0.000 1.202 283 A CA -0.560 51.458 52.037 -0.031 0.000 0.837 283 A CB 1.217 20.201 19.000 -0.025 0.000 1.139 283 A HN 0.530 nan 8.150 nan 0.000 0.509 284 K N 1.234 121.601 120.400 -0.056 0.000 2.044 284 K HA 0.061 4.381 4.320 0.000 0.000 0.204 284 K C 0.334 176.882 176.600 -0.086 0.000 1.045 284 K CA 1.211 57.459 56.287 -0.064 0.000 0.951 284 K CB 0.005 32.466 32.500 -0.064 0.000 0.738 284 K HN 0.686 nan 8.250 nan 0.000 0.443 285 K N 1.364 121.701 120.400 -0.105 0.000 2.323 285 K HA 0.171 4.491 4.320 0.000 0.000 0.259 285 K C -1.182 175.334 176.600 -0.141 0.000 0.947 285 K CA -0.231 55.970 56.287 -0.144 0.000 0.819 285 K CB 1.429 33.833 32.500 -0.161 0.000 1.109 285 K HN -0.121 nan 8.250 nan 0.000 0.429 286 T N 3.345 117.792 114.554 -0.179 0.000 2.800 286 T HA -0.040 4.310 4.350 0.000 0.000 0.283 286 T C 0.313 174.980 174.700 -0.056 0.000 0.999 286 T CA -0.066 61.959 62.100 -0.126 0.000 1.176 286 T CB -0.978 67.772 68.868 -0.197 0.000 0.973 286 T HN 0.653 nan 8.240 nan 0.000 0.519 287 C N 4.335 123.655 119.300 0.033 0.000 2.493 287 C HA 0.920 5.380 4.460 0.000 0.000 0.326 287 C C -0.127 174.905 174.990 0.071 0.000 1.200 287 C CA -1.438 57.622 59.018 0.070 0.000 1.739 287 C CB 0.013 27.765 27.740 0.020 0.000 2.300 287 C HN 0.967 nan 8.230 nan 0.000 0.500 288 I N -0.659 119.927 120.570 0.027 0.000 2.769 288 I HA 0.683 4.853 4.170 0.000 0.000 0.298 288 I C -0.611 175.454 176.117 -0.087 0.000 1.128 288 I CA -0.383 60.831 61.300 -0.144 0.000 1.031 288 I CB 2.266 39.956 38.000 -0.516 0.000 1.235 288 I HN 0.621 nan 8.210 nan 0.000 0.423 289 T N 6.134 120.635 114.554 -0.088 0.000 2.779 289 T HA 0.649 5.000 4.350 0.000 0.000 0.280 289 T C -0.205 174.480 174.700 -0.024 0.000 0.987 289 T CA -0.276 61.800 62.100 -0.041 0.000 0.966 289 T CB 1.053 69.920 68.868 -0.001 0.000 0.933 289 T HN 0.386 nan 8.240 nan 0.000 0.442 290 I N 3.883 124.438 120.570 -0.025 0.000 2.441 290 I HA 0.523 4.693 4.170 0.000 0.000 0.295 290 I C -0.653 175.458 176.117 -0.010 0.000 0.994 290 I CA -0.956 60.346 61.300 0.002 0.000 1.144 290 I CB 1.694 39.680 38.000 -0.023 0.000 1.314 290 I HN 0.331 nan 8.210 nan 0.000 0.445 291 L N 7.108 128.338 121.223 0.012 0.000 2.529 291 L HA 0.477 4.817 4.340 0.000 0.000 0.260 291 L C -0.313 176.568 176.870 0.019 0.000 0.997 291 L CA -0.612 54.228 54.840 0.000 0.000 0.885 291 L CB 1.441 43.491 42.059 -0.016 0.000 1.185 291 L HN 0.445 nan 8.230 nan 0.000 0.442 292 V N -1.561 118.370 119.914 0.029 0.000 3.284 292 V HA 0.750 4.870 4.120 0.000 0.000 0.309 292 V C -0.632 175.503 176.094 0.067 0.000 1.190 292 V CA -0.484 61.840 62.300 0.040 0.000 1.038 292 V CB 2.168 34.006 31.823 0.026 0.000 1.198 292 V HN 0.688 nan 8.190 nan 0.000 0.465 293 D N -1.555 118.878 120.400 0.056 0.000 2.784 293 D HA 0.337 4.977 4.640 0.000 0.000 0.256 293 D C -0.166 176.161 176.300 0.046 0.000 1.129 293 D CA -0.443 53.602 54.000 0.074 0.000 1.102 293 D CB 1.156 41.991 40.800 0.060 0.000 1.330 293 D HN 0.483 nan 8.370 nan 0.000 0.626 294 K N -0.659 119.788 120.400 0.079 0.000 3.426 294 K HA -0.202 4.118 4.320 0.000 0.000 0.315 294 K C 1.114 177.694 176.600 -0.032 0.000 1.293 294 K CA 1.261 57.596 56.287 0.081 0.000 0.955 294 K CB -1.454 31.074 32.500 0.046 0.000 1.238 294 K HN 0.702 nan 8.250 nan 0.000 0.441 295 E N 1.662 121.785 120.200 -0.127 0.000 2.028 295 E HA -0.166 4.185 4.350 0.000 0.000 0.191 295 E C 1.084 177.506 176.600 -0.296 0.000 0.988 295 E CA 1.202 57.448 56.400 -0.257 0.000 0.799 295 E CB 0.192 29.593 29.700 -0.498 0.000 0.755 295 E HN 0.340 nan 8.360 nan 0.000 0.447 296 E N 0.307 120.275 120.200 -0.387 0.000 2.401 296 E HA -0.090 4.261 4.350 0.000 0.000 0.199 296 E C 1.618 177.985 176.600 -0.388 0.000 1.023 296 E CA 0.336 56.509 56.400 -0.379 0.000 0.859 296 E CB 0.200 29.619 29.700 -0.467 0.000 0.780 296 E HN 0.118 nan 8.360 nan 0.000 0.523 297 V N -1.086 118.645 119.914 -0.304 0.000 3.528 297 V HA 0.261 4.381 4.120 0.000 0.000 0.294 297 V C 1.091 177.122 176.094 -0.106 0.000 1.404 297 V CA 0.970 63.130 62.300 -0.234 0.000 1.065 297 V CB 0.746 32.513 31.823 -0.093 0.000 0.904 297 V HN 0.370 nan 8.190 nan 0.000 0.435 298 G N -0.644 108.101 108.800 -0.092 0.000 2.551 298 G HA2 -0.173 3.787 3.960 0.000 0.000 0.186 298 G HA3 -0.173 3.787 3.960 0.000 0.000 0.186 298 G C 0.440 175.319 174.900 -0.035 0.000 1.002 298 G CA 0.213 45.284 45.100 -0.047 0.000 0.723 298 G HN 0.910 nan 8.290 nan 0.000 0.481 299 S N -0.638 115.033 115.700 -0.049 0.000 3.672 299 S HA -0.219 4.251 4.470 0.000 0.000 0.319 299 S C 0.791 175.371 174.600 -0.033 0.000 1.151 299 S CA 1.142 59.312 58.200 -0.051 0.000 0.911 299 S CB -2.379 60.773 63.200 -0.080 0.000 0.939 299 S HN 2.080 nan 8.310 nan 0.000 0.524 300 I N 0.136 120.696 120.570 -0.016 0.000 3.494 300 I HA 0.632 4.802 4.170 0.000 0.000 0.266 300 I C 1.501 177.613 176.117 -0.009 0.000 1.264 300 I CA 0.153 61.447 61.300 -0.010 0.000 1.230 300 I CB -0.527 37.470 38.000 -0.005 0.000 1.420 300 I HN 0.198 nan 8.210 nan 0.000 0.675 301 G N -0.068 108.729 108.800 -0.005 0.000 2.590 301 G HA2 0.406 4.366 3.960 0.000 0.000 0.276 301 G HA3 0.406 4.366 3.960 0.000 0.000 0.276 301 G C 0.731 175.636 174.900 0.008 0.000 1.337 301 G CA 0.788 45.889 45.100 0.002 0.000 1.030 301 G HN 1.922 nan 8.290 nan 0.000 0.534 302 A N -2.573 120.257 122.820 0.017 0.000 1.475 302 A HA -0.226 4.095 4.320 0.000 0.000 0.222 302 A C 1.498 179.098 177.584 0.027 0.000 0.487 302 A CA 2.756 54.805 52.037 0.019 0.000 1.107 302 A CB -2.005 16.999 19.000 0.007 0.000 1.460 302 A HN 2.205 nan 8.150 nan 0.000 0.719 303 T N -3.782 110.785 114.554 0.021 0.000 3.672 303 T HA 0.610 4.960 4.350 0.000 0.000 0.296 303 T C 0.823 175.537 174.700 0.023 0.000 0.979 303 T CA 0.881 62.997 62.100 0.027 0.000 1.013 303 T CB 0.266 69.145 68.868 0.019 0.000 1.184 303 T HN 2.005 nan 8.240 nan 0.000 0.477 304 G N 1.186 109.994 108.800 0.014 0.000 2.917 304 G HA2 0.262 4.222 3.960 0.000 0.000 0.202 304 G HA3 0.262 4.222 3.960 0.000 0.000 0.202 304 G C 0.720 175.601 174.900 -0.031 0.000 1.302 304 G CA 0.071 45.166 45.100 -0.008 0.000 0.685 304 G HN 0.361 nan 8.290 nan 0.000 0.914 305 M N 2.037 121.617 119.600 -0.034 0.000 2.371 305 M HA 0.277 4.758 4.480 0.000 0.000 0.246 305 M C 0.817 177.110 176.300 -0.013 0.000 1.103 305 M CA -0.033 55.233 55.300 -0.057 0.000 1.010 305 M CB 0.156 32.714 32.600 -0.070 0.000 1.457 305 M HN 0.332 nan 8.290 nan 0.000 0.486 306 Q N 0.069 119.883 119.800 0.023 0.000 2.839 306 Q HA 0.030 4.370 4.340 0.000 0.000 0.229 306 Q C 0.577 176.649 176.000 0.120 0.000 1.140 306 Q CA 0.572 56.412 55.803 0.062 0.000 1.077 306 Q CB -0.368 28.413 28.738 0.072 0.000 1.335 306 Q HN 0.111 nan 8.270 nan 0.000 0.610 307 S N -0.933 114.862 115.700 0.160 0.000 2.556 307 S HA 0.019 4.490 4.470 0.000 0.000 0.216 307 S C 1.131 175.906 174.600 0.292 0.000 0.970 307 S CA -0.204 58.160 58.200 0.274 0.000 0.912 307 S CB 0.034 63.404 63.200 0.283 0.000 0.790 307 S HN 0.519 nan 8.310 nan 0.000 0.504 308 K N 1.594 122.123 120.400 0.214 0.000 2.144 308 K HA -0.195 4.126 4.320 0.000 0.000 0.209 308 K C 1.537 178.282 176.600 0.243 0.000 1.047 308 K CA 1.508 57.908 56.287 0.189 0.000 0.927 308 K CB -0.379 32.216 32.500 0.159 0.000 0.716 308 K HN 0.497 nan 8.250 nan 0.000 0.454 309 F N 0.027 120.062 119.950 0.142 0.000 2.179 309 F HA -0.064 4.463 4.527 0.000 0.000 0.292 309 F C 2.065 177.960 175.800 0.158 0.000 1.089 309 F CA 0.724 58.806 58.000 0.136 0.000 1.295 309 F CB -0.625 38.435 39.000 0.100 0.000 1.041 309 F HN -0.014 nan 8.300 nan 0.000 0.487 310 F N 2.505 122.613 119.950 0.263 0.000 2.000 310 F HA -0.203 4.324 4.527 0.000 0.000 0.296 310 F C 1.782 177.550 175.800 -0.052 0.000 1.159 310 F CA 1.968 60.025 58.000 0.095 0.000 1.183 310 F CB -1.212 37.939 39.000 0.251 0.000 0.959 310 F HN 0.233 nan 8.300 nan 0.000 0.490 311 E N 0.259 120.477 120.200 0.031 0.000 2.467 311 E HA 0.045 4.395 4.350 0.000 0.000 0.321 311 E C 0.410 176.957 176.600 -0.089 0.000 1.388 311 E CA 0.268 56.600 56.400 -0.113 0.000 1.508 311 E CB -0.716 29.002 29.700 0.029 0.000 1.250 311 E HN 0.494 nan 8.360 nan 0.000 0.500 312 N N 0.586 119.184 118.700 -0.169 0.000 2.223 312 N HA -0.076 4.664 4.740 0.000 0.000 0.309 312 N C 0.843 176.230 175.510 -0.205 0.000 0.844 312 N CA 0.666 53.637 53.050 -0.132 0.000 0.672 312 N CB 0.010 38.486 38.487 -0.018 0.000 2.157 312 N HN 0.184 nan 8.380 nan 0.000 0.984 313 T N 0.941 115.322 114.554 -0.288 0.000 2.915 313 T HA 0.022 4.372 4.350 0.000 0.000 0.269 313 T C 1.884 176.460 174.700 -0.206 0.000 1.071 313 T CA 1.358 63.315 62.100 -0.240 0.000 1.132 313 T CB 0.178 68.710 68.868 -0.560 0.000 0.878 313 T HN 0.027 nan 8.240 nan 0.000 0.479 314 V N 1.651 121.401 119.914 -0.274 0.000 2.302 314 V HA -0.023 4.097 4.120 0.000 0.000 0.243 314 V C 2.912 178.899 176.094 -0.178 0.000 1.036 314 V CA 1.423 63.587 62.300 -0.227 0.000 1.020 314 V CB -1.243 30.397 31.823 -0.305 0.000 0.657 314 V HN 0.471 nan 8.190 nan 0.000 0.453 315 A N -0.564 122.147 122.820 -0.182 0.000 2.084 315 A HA -0.314 4.006 4.320 0.000 0.000 0.221 315 A C 2.095 179.571 177.584 -0.179 0.000 1.161 315 A CA 2.140 54.085 52.037 -0.153 0.000 0.653 315 A CB -0.514 18.406 19.000 -0.133 0.000 0.802 315 A HN 0.639 nan 8.150 nan 0.000 0.457 316 D N -0.832 119.427 120.400 -0.234 0.000 2.262 316 D HA 0.042 4.683 4.640 0.000 0.000 0.212 316 D C 1.797 177.993 176.300 -0.172 0.000 0.964 316 D CA 0.375 54.198 54.000 -0.295 0.000 0.875 316 D CB 0.052 40.495 40.800 -0.594 0.000 0.996 316 D HN 0.445 nan 8.370 nan 0.000 0.497 317 I N 1.262 121.767 120.570 -0.108 0.000 2.454 317 I HA -0.215 3.956 4.170 0.000 0.000 0.254 317 I C 2.585 178.667 176.117 -0.058 0.000 1.156 317 I CA 0.423 61.699 61.300 -0.040 0.000 1.433 317 I CB -0.124 37.872 38.000 -0.006 0.000 1.082 317 I HN 0.116 nan 8.210 nan 0.000 0.432 318 M N 0.026 119.577 119.600 -0.083 0.000 2.149 318 M HA -0.150 4.330 4.480 0.000 0.000 0.261 318 M C 1.208 177.468 176.300 -0.068 0.000 1.064 318 M CA 1.495 56.751 55.300 -0.073 0.000 1.102 318 M CB 0.119 32.670 32.600 -0.082 0.000 1.369 318 M HN 0.081 nan 8.290 nan 0.000 0.408 326 E N -0.059 120.120 120.200 -0.034 0.000 2.907 326 E HA 0.195 4.545 4.350 0.000 0.000 0.197 326 E C 0.271 176.850 176.600 -0.034 0.000 1.150 326 E CA -0.480 55.898 56.400 -0.037 0.000 1.134 326 E CB 0.488 30.167 29.700 -0.035 0.000 2.214 326 E HN -0.075 nan 8.360 nan 0.000 0.541 327 L N 3.216 124.422 121.223 -0.028 0.000 2.685 327 L HA -0.183 4.157 4.340 0.000 0.000 0.305 327 L C 1.573 178.435 176.870 -0.012 0.000 1.258 327 L CA 0.777 55.605 54.840 -0.020 0.000 0.876 327 L CB 0.006 42.056 42.059 -0.016 0.000 1.124 327 L HN 0.486 nan 8.230 nan 0.000 0.507 328 K N 3.156 123.554 120.400 -0.004 0.000 2.037 328 K HA -0.325 3.995 4.320 0.000 0.000 0.229 328 K C 1.668 178.287 176.600 0.031 0.000 1.040 328 K CA 2.806 59.101 56.287 0.013 0.000 0.981 328 K CB -0.612 31.913 32.500 0.042 0.000 0.749 328 K HN 0.751 nan 8.250 nan 0.000 0.451 329 L N -4.120 117.125 121.223 0.037 0.000 4.252 329 L HA -0.436 3.904 4.340 0.000 0.000 0.370 329 L C 0.888 177.810 176.870 0.087 0.000 0.743 329 L CA 3.323 58.195 54.840 0.054 0.000 2.767 329 L CB -1.032 41.065 42.059 0.063 0.000 0.809 329 L HN 0.360 nan 8.230 nan 0.000 0.696 330 R N -1.474 119.087 120.500 0.102 0.000 1.384 330 R HA -0.316 4.024 4.340 0.000 0.000 0.053 330 R C 1.623 178.028 176.300 0.175 0.000 0.951 330 R CA 2.424 58.606 56.100 0.137 0.000 1.970 330 R CB -2.166 28.205 30.300 0.118 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.071 121.576 120.400 0.176 0.000 2.184 331 K HA -0.161 4.160 4.320 0.000 0.000 0.210 331 K C 2.043 178.802 176.600 0.265 0.000 1.048 331 K CA 2.394 58.824 56.287 0.239 0.000 0.931 331 K CB -0.703 31.945 32.500 0.247 0.000 0.718 331 K HN 0.573 nan 8.250 nan 0.000 0.465 332 A N 0.540 123.511 122.820 0.252 0.000 1.881 332 A HA -0.258 4.062 4.320 0.000 0.000 0.219 332 A C 2.179 179.981 177.584 0.363 0.000 1.215 332 A CA 2.213 54.446 52.037 0.326 0.000 0.648 332 A CB -0.831 18.372 19.000 0.337 0.000 0.832 332 A HN 0.267 nan 8.150 nan 0.000 0.455 333 L N -3.103 118.232 121.223 0.186 0.000 2.068 333 L HA -0.093 4.247 4.340 0.000 0.000 0.204 333 L C 2.568 179.545 176.870 0.179 0.000 1.076 333 L CA 1.419 56.303 54.840 0.072 0.000 0.753 333 L CB -0.735 41.219 42.059 -0.175 0.000 0.910 333 L HN 0.531 nan 8.230 nan 0.000 0.439 334 Y N 1.450 121.822 120.300 0.120 0.000 2.241 334 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 334 Y C 1.891 177.845 175.900 0.089 0.000 1.166 334 Y CA 1.510 59.682 58.100 0.120 0.000 1.203 334 Y CB -0.180 38.350 38.460 0.117 0.000 0.977 334 Y HN 0.228 nan 8.280 nan 0.000 0.529 335 N N 0.285 119.064 118.700 0.132 0.000 2.295 335 N HA 0.078 4.819 4.740 0.000 0.000 0.221 335 N C -0.429 175.095 175.510 0.022 0.000 1.129 335 N CA 0.276 53.340 53.050 0.024 0.000 0.836 335 N CB 0.301 38.827 38.487 0.066 0.000 1.040 335 N HN 0.096 nan 8.380 nan 0.000 0.494 336 S N 0.340 116.072 115.700 0.053 0.000 2.713 336 S HA 0.385 4.855 4.470 0.000 0.000 0.283 336 S C 0.093 174.697 174.600 0.006 0.000 1.161 336 S CA -0.617 57.644 58.200 0.102 0.000 0.999 336 S CB 1.840 65.168 63.200 0.214 0.000 1.039 336 S HN 0.124 nan 8.310 nan 0.000 0.548 337 E N 0.958 121.196 120.200 0.062 0.000 2.218 337 E HA 0.426 4.777 4.350 0.000 0.000 0.263 337 E C -0.949 175.802 176.600 0.252 0.000 0.879 337 E CA -0.220 56.233 56.400 0.088 0.000 0.762 337 E CB 2.058 31.910 29.700 0.254 0.000 1.166 337 E HN 0.458 nan 8.360 nan 0.000 0.415 338 M N 3.160 122.851 119.600 0.151 0.000 2.705 338 M HA 0.455 4.936 4.480 0.000 0.000 0.311 338 M C -1.444 174.913 176.300 0.096 0.000 1.214 338 M CA -0.892 54.493 55.300 0.142 0.000 0.920 338 M CB 1.208 33.807 32.600 -0.001 0.000 1.687 338 M HN 0.463 nan 8.290 nan 0.000 0.481 339 L N 2.369 123.558 121.223 -0.057 0.000 2.678 339 L HA 0.326 4.666 4.340 0.000 0.000 0.250 339 L C -0.501 176.233 176.870 -0.227 0.000 1.455 339 L CA 0.182 54.882 54.840 -0.234 0.000 0.823 339 L CB 0.790 42.522 42.059 -0.544 0.000 1.107 339 L HN 0.763 nan 8.230 nan 0.000 0.514 340 S N 0.698 116.311 115.700 -0.144 0.000 2.589 340 S HA 0.227 4.697 4.470 0.000 0.000 0.306 340 S C 0.511 175.034 174.600 -0.128 0.000 1.221 340 S CA 0.107 58.228 58.200 -0.132 0.000 1.159 340 S CB -0.204 62.936 63.200 -0.100 0.000 0.990 340 S HN 0.594 nan 8.310 nan 0.000 0.514 341 S N 3.720 119.341 115.700 -0.132 0.000 2.593 341 S HA 0.768 5.238 4.470 0.000 0.000 0.297 341 S C -0.989 173.587 174.600 -0.041 0.000 1.112 341 S CA -0.810 57.342 58.200 -0.079 0.000 1.043 341 S CB 1.837 65.037 63.200 -0.000 0.000 1.054 341 S HN 0.705 nan 8.310 nan 0.000 0.516 342 D N 0.202 120.587 120.400 -0.024 0.000 2.745 342 D HA 0.271 4.911 4.640 0.000 0.000 0.221 342 D C -0.303 175.993 176.300 -0.007 0.000 1.237 342 D CA -0.524 53.474 54.000 -0.003 0.000 0.781 342 D CB 1.881 42.719 40.800 0.064 0.000 1.575 342 D HN 0.719 nan 8.370 nan 0.000 0.482 343 V N 0.852 120.762 119.914 -0.005 0.000 3.061 343 V HA 0.536 4.656 4.120 0.000 0.000 0.306 343 V C 0.309 176.391 176.094 -0.019 0.000 1.118 343 V CA 0.017 62.310 62.300 -0.012 0.000 1.231 343 V CB 0.535 32.352 31.823 -0.010 0.000 0.956 343 V HN 0.460 nan 8.190 nan 0.000 0.499 344 S N 1.635 117.319 115.700 -0.028 0.000 2.677 344 S HA 0.844 5.314 4.470 0.000 0.000 0.304 344 S C 0.008 174.580 174.600 -0.047 0.000 1.108 344 S CA -0.208 57.969 58.200 -0.038 0.000 0.944 344 S CB 1.731 64.913 63.200 -0.031 0.000 1.127 344 S HN 1.490 nan 8.310 nan 0.000 0.511 345 A N 1.022 123.806 122.820 -0.060 0.000 2.309 345 A HA 0.684 5.005 4.320 0.000 0.000 0.290 345 A C 0.260 177.805 177.584 -0.065 0.000 1.206 345 A CA -0.496 51.498 52.037 -0.072 0.000 0.850 345 A CB -0.373 18.575 19.000 -0.087 0.000 1.118 345 A HN 0.962 nan 8.150 nan 0.000 0.523 346 A N 2.364 125.148 122.820 -0.060 0.000 2.340 346 A HA 0.546 4.866 4.320 0.000 0.000 0.268 346 A C -0.095 177.435 177.584 -0.090 0.000 1.100 346 A CA -0.483 51.518 52.037 -0.059 0.000 0.803 346 A CB -0.002 18.990 19.000 -0.013 0.000 1.043 346 A HN 1.084 nan 8.150 nan 0.000 0.488 347 F N 2.279 122.026 119.950 -0.339 0.000 2.590 347 F HA 0.106 4.633 4.527 0.000 0.000 0.389 347 F C 0.341 176.051 175.800 -0.151 0.000 1.049 347 F CA 0.487 58.278 58.000 -0.347 0.000 1.199 347 F CB 0.354 38.888 39.000 -0.776 0.000 1.058 347 F HN 0.570 nan 8.300 nan 0.000 0.556 348 D N 9.139 129.179 120.400 -0.600 0.000 2.329 348 D HA 0.208 4.848 4.640 0.000 0.000 0.232 348 D C -1.733 174.299 176.300 -0.446 0.000 1.088 348 D CA -2.232 51.577 54.000 -0.320 0.000 0.835 348 D CB 1.814 42.535 40.800 -0.133 0.000 1.078 348 D HN 0.301 nan 8.370 nan 0.000 0.495 349 P HA -0.072 nan 4.420 nan 0.000 0.236 349 P C 0.556 177.798 177.300 -0.096 0.000 1.172 349 P CA 0.452 63.554 63.100 0.004 0.000 0.759 349 P CB 0.620 32.401 31.700 0.136 0.000 0.843 350 N N -0.935 117.667 118.700 -0.163 0.000 2.409 350 N HA -0.021 4.720 4.740 0.000 0.000 0.174 350 N C -0.154 174.938 175.510 -0.697 0.000 1.037 350 N CA 0.751 53.578 53.050 -0.370 0.000 0.898 350 N CB 0.101 38.388 38.487 -0.334 0.000 1.010 350 N HN 0.289 nan 8.380 nan 0.000 0.445 351 Y N 0.275 120.464 120.300 -0.185 0.000 2.628 351 Y HA 0.323 4.873 4.550 0.000 0.000 0.354 351 Y C -1.787 173.942 175.900 -0.286 0.000 1.061 351 Y CA -1.579 56.416 58.100 -0.175 0.000 1.251 351 Y CB 1.683 40.054 38.460 -0.148 0.000 1.098 351 Y HN -0.021 nan 8.280 nan 0.000 0.626 352 P HA -0.060 nan 4.420 nan 0.000 0.219 352 P C 0.430 177.772 177.300 0.070 0.000 1.154 352 P CA 1.083 64.123 63.100 -0.101 0.000 0.826 352 P CB 0.595 32.403 31.700 0.179 0.000 0.795 353 N N 0.249 118.988 118.700 0.065 0.000 2.635 353 N HA -0.062 4.679 4.740 0.000 0.000 0.191 353 N C 1.571 177.117 175.510 0.061 0.000 1.155 353 N CA 0.366 53.461 53.050 0.075 0.000 0.927 353 N CB -0.398 38.124 38.487 0.060 0.000 0.976 353 N HN 0.105 nan 8.380 nan 0.000 0.448 354 V N -0.223 119.715 119.914 0.039 0.000 3.506 354 V HA 0.197 4.317 4.120 0.000 0.000 0.263 354 V C 0.596 176.707 176.094 0.028 0.000 1.203 354 V CA 0.591 62.902 62.300 0.018 0.000 1.133 354 V CB 0.088 31.900 31.823 -0.018 0.000 0.802 354 V HN 0.110 nan 8.190 nan 0.000 0.459 355 M N -0.708 118.935 119.600 0.072 0.000 2.644 355 M HA 0.400 4.880 4.480 0.000 0.000 0.304 355 M C 0.521 176.924 176.300 0.172 0.000 1.215 355 M CA -0.340 55.033 55.300 0.122 0.000 0.871 355 M CB 1.953 34.648 32.600 0.160 0.000 1.740 355 M HN -0.194 nan 8.290 nan 0.000 0.464 356 E N 1.058 121.337 120.200 0.131 0.000 2.485 356 E HA -0.074 4.276 4.350 0.000 0.000 0.194 356 E C 0.339 177.002 176.600 0.106 0.000 1.098 356 E CA 0.430 56.895 56.400 0.108 0.000 0.878 356 E CB 0.207 29.954 29.700 0.078 0.000 0.939 356 E HN 0.641 nan 8.360 nan 0.000 0.503 357 K N -0.068 120.420 120.400 0.146 0.000 11.088 357 K HA -0.280 4.040 4.320 0.000 0.000 0.518 357 K C 0.059 176.703 176.600 0.074 0.000 0.411 357 K CA 2.151 58.456 56.287 0.030 0.000 1.873 357 K CB -0.943 31.556 32.500 -0.001 0.000 0.794 357 K HN 0.124 nan 8.250 nan 0.000 1.246 358 R N 1.184 121.704 120.500 0.034 0.000 2.694 358 R HA 0.204 4.544 4.340 0.000 0.000 0.268 358 R C 0.109 176.423 176.300 0.025 0.000 1.061 358 R CA 0.643 56.750 56.100 0.011 0.000 1.133 358 R CB 0.081 30.380 30.300 -0.001 0.000 1.020 358 R HN 0.595 nan 8.270 nan 0.000 0.475 359 N N -0.090 118.597 118.700 -0.022 0.000 2.776 359 N HA -0.158 4.583 4.740 0.000 0.000 0.249 359 N C -1.353 174.157 175.510 0.001 0.000 1.111 359 N CA 1.127 54.164 53.050 -0.021 0.000 0.711 359 N CB -0.771 37.727 38.487 0.019 0.000 1.065 359 N HN 0.448 nan 8.380 nan 0.000 0.556 360 S N -0.474 115.242 115.700 0.028 0.000 2.541 360 S HA 0.700 5.171 4.470 0.000 0.000 0.280 360 S C 0.024 174.623 174.600 -0.002 0.000 1.112 360 S CA -0.483 57.723 58.200 0.009 0.000 0.925 360 S CB 2.510 65.720 63.200 0.017 0.000 1.067 360 S HN 0.436 nan 8.310 nan 0.000 0.479 361 A N 2.058 124.851 122.820 -0.045 0.000 2.388 361 A HA 0.640 4.960 4.320 0.000 0.000 0.257 361 A C -1.270 176.256 177.584 -0.096 0.000 1.095 361 A CA 0.110 52.149 52.037 0.004 0.000 0.791 361 A CB -0.113 18.890 19.000 0.005 0.000 1.029 361 A HN 0.695 nan 8.150 nan 0.000 0.489 362 Y N 0.558 120.877 120.300 0.031 0.000 2.468 362 Y HA 0.403 4.953 4.550 0.000 0.000 0.342 362 Y C 0.242 176.193 175.900 0.085 0.000 1.021 362 Y CA -0.662 57.480 58.100 0.071 0.000 1.079 362 Y CB 1.792 40.265 38.460 0.023 0.000 1.226 362 Y HN 0.586 nan 8.280 nan 0.000 0.460 363 L N 3.057 124.420 121.223 0.234 0.000 2.678 363 L HA 0.201 4.542 4.340 0.000 0.000 0.276 363 L C 0.932 177.949 176.870 0.244 0.000 1.142 363 L CA 1.309 56.272 54.840 0.205 0.000 0.961 363 L CB -0.492 41.686 42.059 0.199 0.000 1.291 363 L HN 1.058 nan 8.230 nan 0.000 0.476 364 G N 2.601 111.522 108.800 0.202 0.000 2.184 364 G HA2 -0.237 3.724 3.960 0.000 0.000 0.206 364 G HA3 -0.237 3.724 3.960 0.000 0.000 0.206 364 G C 0.686 175.647 174.900 0.101 0.000 0.995 364 G CA -0.226 44.993 45.100 0.199 0.000 0.651 364 G HN 0.576 nan 8.290 nan 0.000 0.511 365 K N 0.949 121.409 120.400 0.100 0.000 2.596 365 K HA 0.470 4.790 4.320 0.000 0.000 0.211 365 K C 1.306 177.918 176.600 0.020 0.000 1.046 365 K CA 0.461 56.777 56.287 0.049 0.000 1.202 365 K CB 0.272 32.817 32.500 0.075 0.000 0.925 365 K HN 1.347 nan 8.250 nan 0.000 0.486 366 G N 1.693 110.494 108.800 0.002 0.000 2.627 366 G HA2 -0.247 3.713 3.960 0.000 0.000 0.214 366 G HA3 -0.247 3.713 3.960 0.000 0.000 0.214 366 G C -0.596 174.344 174.900 0.065 0.000 1.331 366 G CA -0.795 44.313 45.100 0.014 0.000 0.891 366 G HN 0.251 nan 8.290 nan 0.000 0.539 367 I N 0.090 120.727 120.570 0.112 0.000 2.638 367 I HA 0.474 4.645 4.170 0.000 0.000 0.286 367 I C 0.754 177.004 176.117 0.221 0.000 1.088 367 I CA -0.759 60.602 61.300 0.100 0.000 1.397 367 I CB 0.810 38.852 38.000 0.070 0.000 1.414 367 I HN 0.477 nan 8.210 nan 0.000 0.566 368 V N 7.377 127.348 119.914 0.096 0.000 2.539 368 V HA 0.343 4.463 4.120 0.000 0.000 0.292 368 V C -0.529 175.576 176.094 0.018 0.000 1.045 368 V CA -0.338 62.040 62.300 0.130 0.000 0.945 368 V CB 1.298 33.147 31.823 0.043 0.000 0.993 368 V HN 0.433 nan 8.190 nan 0.000 0.464 369 F N 2.765 122.765 119.950 0.084 0.000 2.507 369 F HA 0.542 5.069 4.527 0.000 0.000 0.325 369 F C 0.327 176.122 175.800 -0.008 0.000 1.116 369 F CA -0.664 57.356 58.000 0.034 0.000 0.930 369 F CB 1.966 40.987 39.000 0.035 0.000 1.146 369 F HN 0.402 nan 8.300 nan 0.000 0.447 370 N N 3.875 122.612 118.700 0.060 0.000 2.573 370 N HA 0.139 4.879 4.740 0.000 0.000 0.262 370 N C 0.659 176.151 175.510 -0.030 0.000 1.029 370 N CA -0.421 52.608 53.050 -0.035 0.000 0.882 370 N CB 2.135 40.580 38.487 -0.069 0.000 1.204 370 N HN 0.677 nan 8.380 nan 0.000 0.519 371 K N 2.002 122.357 120.400 -0.075 0.000 2.032 371 K HA -0.145 4.175 4.320 0.000 0.000 0.209 371 K C -0.113 176.532 176.600 0.076 0.000 1.048 371 K CA 1.637 57.938 56.287 0.024 0.000 0.927 371 K CB 0.137 32.680 32.500 0.071 0.000 0.712 371 K HN 0.609 nan 8.250 nan 0.000 0.441 372 Y N -2.079 118.260 120.300 0.065 0.000 2.609 372 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 372 Y C -1.236 174.686 175.900 0.037 0.000 1.058 372 Y CA -1.075 57.052 58.100 0.045 0.000 1.055 372 Y CB 1.775 40.255 38.460 0.034 0.000 1.292 372 Y HN -0.062 nan 8.280 nan 0.000 0.476 373 T N -0.842 113.844 114.554 0.219 0.000 3.424 373 T HA 0.604 4.954 4.350 0.000 0.000 0.293 373 T C -0.366 174.402 174.700 0.114 0.000 0.788 373 T CA -0.180 61.996 62.100 0.128 0.000 1.337 373 T CB 0.092 68.988 68.868 0.046 0.000 0.948 373 T HN 1.351 nan 8.240 nan 0.000 0.534 374 G N 1.224 110.100 108.800 0.128 0.000 3.302 374 G HA2 0.820 4.780 3.960 0.000 0.000 0.170 374 G HA3 0.820 4.780 3.960 0.000 0.000 0.170 374 G C -0.410 174.513 174.900 0.039 0.000 1.119 374 G CA -0.371 44.763 45.100 0.057 0.000 0.826 374 G HN 0.580 nan 8.290 nan 0.000 0.646 375 S N -1.121 114.587 115.700 0.014 0.000 4.333 375 S HA 0.374 4.845 4.470 0.000 0.000 0.203 375 S C 0.098 174.698 174.600 -0.001 0.000 1.107 375 S CA -0.693 57.511 58.200 0.005 0.000 1.753 375 S CB 0.176 63.371 63.200 -0.008 0.000 1.009 375 S HN 0.248 nan 8.310 nan 0.000 0.779 376 R N 2.339 122.832 120.500 -0.011 0.000 2.808 376 R HA 0.256 4.596 4.340 0.000 0.000 0.248 376 R C 0.482 176.765 176.300 -0.028 0.000 1.539 376 R CA 0.707 56.797 56.100 -0.016 0.000 1.071 376 R CB -1.168 29.122 30.300 -0.017 0.000 1.172 376 R HN 0.945 nan 8.270 nan 0.000 0.579 377 G N 2.160 110.940 108.800 -0.034 0.000 2.325 377 G HA2 -0.306 3.654 3.960 0.000 0.000 0.248 377 G HA3 -0.306 3.654 3.960 0.000 0.000 0.248 377 G C 0.262 175.112 174.900 -0.084 0.000 1.108 377 G CA 0.054 45.117 45.100 -0.062 0.000 0.881 377 G HN 0.687 nan 8.290 nan 0.000 0.494 378 K N -1.887 118.467 120.400 -0.076 0.000 3.193 378 K HA -0.227 4.093 4.320 0.000 0.000 0.294 378 K C 0.898 177.471 176.600 -0.045 0.000 1.185 378 K CA 1.000 57.246 56.287 -0.069 0.000 0.866 378 K CB -1.609 30.782 32.500 -0.182 0.000 1.227 378 K HN 1.247 nan 8.250 nan 0.000 0.467 379 S N 0.511 116.184 115.700 -0.045 0.000 2.537 379 S HA 0.342 4.812 4.470 0.000 0.000 0.286 379 S C 0.988 175.547 174.600 -0.068 0.000 1.299 379 S CA 0.806 58.972 58.200 -0.056 0.000 1.067 379 S CB 0.602 63.772 63.200 -0.049 0.000 0.864 379 S HN 0.762 nan 8.310 nan 0.000 0.494 380 G N 3.491 112.225 108.800 -0.111 0.000 2.387 380 G HA2 -0.113 3.848 3.960 0.000 0.000 0.270 380 G HA3 -0.113 3.848 3.960 0.000 0.000 0.270 380 G C 0.158 174.954 174.900 -0.174 0.000 0.957 380 G CA 0.045 45.035 45.100 -0.184 0.000 1.352 380 G HN 2.105 nan 8.290 nan 0.000 0.457 381 C N 0.037 119.237 119.300 -0.168 0.000 3.224 381 C HA 0.706 5.166 4.460 0.000 0.000 0.348 381 C C -0.139 174.859 174.990 0.014 0.000 1.242 381 C CA -1.155 57.838 59.018 -0.042 0.000 1.180 381 C CB 1.454 29.219 27.740 0.042 0.000 1.458 381 C HN 1.041 nan 8.230 nan 0.000 0.485 382 N N 0.956 119.726 118.700 0.116 0.000 2.514 382 N HA 0.349 5.089 4.740 0.000 0.000 0.277 382 N C -1.377 174.203 175.510 0.117 0.000 1.126 382 N CA 0.400 53.523 53.050 0.121 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 1.937 122.400 120.400 0.105 0.000 2.453 383 D HA 0.389 5.029 4.640 0.000 0.000 0.238 383 D C -0.538 175.834 176.300 0.120 0.000 1.088 383 D CA -0.426 53.655 54.000 0.135 0.000 0.854 383 D CB 1.106 41.972 40.800 0.110 0.000 1.076 383 D HN 0.617 nan 8.370 nan 0.000 0.533 384 A N 4.073 126.978 122.820 0.142 0.000 2.498 384 A HA 0.182 4.502 4.320 0.000 0.000 0.239 384 A C 0.403 178.075 177.584 0.148 0.000 1.068 384 A CA -0.242 51.888 52.037 0.154 0.000 0.766 384 A CB 0.157 19.277 19.000 0.199 0.000 1.003 384 A HN 0.653 nan 8.150 nan 0.000 0.497 385 N N 3.749 122.537 118.700 0.146 0.000 2.520 385 N HA 0.166 4.906 4.740 0.000 0.000 0.273 385 N C -1.655 173.939 175.510 0.140 0.000 1.155 385 N CA -1.389 51.736 53.050 0.125 0.000 0.967 385 N CB 0.985 39.531 38.487 0.098 0.000 1.092 385 N HN 0.437 nan 8.380 nan 0.000 0.457 386 P HA -0.195 nan 4.420 nan 0.000 0.215 386 P C 0.929 178.262 177.300 0.055 0.000 1.153 386 P CA 1.540 64.680 63.100 0.066 0.000 0.853 386 P CB 0.335 32.068 31.700 0.055 0.000 0.788 387 E N -0.239 120.005 120.200 0.073 0.000 2.097 387 E HA -0.246 4.104 4.350 0.000 0.000 0.196 387 E C 2.226 178.887 176.600 0.101 0.000 1.000 387 E CA 1.314 57.755 56.400 0.069 0.000 0.804 387 E CB -1.695 28.049 29.700 0.074 0.000 0.740 387 E HN 0.309 nan 8.360 nan 0.000 0.454 388 Y N 1.824 122.126 120.300 0.004 0.000 2.200 388 Y HA -0.047 4.503 4.550 0.000 0.000 0.290 388 Y C 2.327 178.222 175.900 -0.009 0.000 1.137 388 Y CA 0.894 59.002 58.100 0.013 0.000 1.163 388 Y CB -0.296 38.182 38.460 0.030 0.000 0.988 388 Y HN -0.100 nan 8.280 nan 0.000 0.518 389 I N 0.020 120.546 120.570 -0.073 0.000 2.127 389 I HA -0.369 3.802 4.170 0.000 0.000 0.241 389 I C 2.699 178.630 176.117 -0.310 0.000 1.075 389 I CA 1.361 62.523 61.300 -0.231 0.000 1.334 389 I CB -0.960 36.976 38.000 -0.107 0.000 1.040 389 I HN 0.291 nan 8.210 nan 0.000 0.405 390 A N 0.460 123.173 122.820 -0.179 0.000 1.892 390 A HA -0.263 4.057 4.320 0.000 0.000 0.218 390 A C 2.254 179.719 177.584 -0.198 0.000 1.188 390 A CA 1.854 53.791 52.037 -0.166 0.000 0.631 390 A CB -0.585 18.369 19.000 -0.076 0.000 0.822 390 A HN 0.387 nan 8.150 nan 0.000 0.447 391 E N -0.059 120.038 120.200 -0.170 0.000 2.038 391 E HA -0.194 4.156 4.350 0.000 0.000 0.195 391 E C 2.082 178.551 176.600 -0.219 0.000 1.000 391 E CA 1.332 57.643 56.400 -0.149 0.000 0.803 391 E CB -0.536 29.114 29.700 -0.084 0.000 0.750 391 E HN 0.698 nan 8.360 nan 0.000 0.448 392 L N 0.346 121.351 121.223 -0.362 0.000 2.079 392 L HA -0.216 4.124 4.340 0.000 0.000 0.210 392 L C 2.693 179.282 176.870 -0.469 0.000 1.081 392 L CA 1.242 55.852 54.840 -0.383 0.000 0.752 392 L CB -0.378 41.375 42.059 -0.510 0.000 0.896 392 L HN 0.068 nan 8.230 nan 0.000 0.433 393 R N -0.353 119.809 120.500 -0.562 0.000 2.088 393 R HA -0.195 4.146 4.340 0.000 0.000 0.232 393 R C 2.451 178.580 176.300 -0.285 0.000 1.136 393 R CA 1.637 57.382 56.100 -0.591 0.000 0.926 393 R CB -0.486 29.544 30.300 -0.450 0.000 0.837 393 R HN 0.241 nan 8.270 nan 0.000 0.429 394 R N 1.047 121.437 120.500 -0.183 0.000 2.112 394 R HA -0.213 4.127 4.340 0.000 0.000 0.242 394 R C 2.246 178.504 176.300 -0.071 0.000 1.137 394 R CA 2.044 58.089 56.100 -0.093 0.000 0.944 394 R CB -0.460 29.797 30.300 -0.072 0.000 0.857 394 R HN 0.231 nan 8.270 nan 0.000 0.435 395 I N 0.846 121.367 120.570 -0.081 0.000 2.127 395 I HA -0.303 3.867 4.170 0.000 0.000 0.241 395 I C 1.923 178.028 176.117 -0.020 0.000 1.075 395 I CA 1.242 62.524 61.300 -0.030 0.000 1.334 395 I CB -0.261 37.746 38.000 0.011 0.000 1.040 395 I HN 0.219 nan 8.210 nan 0.000 0.405 396 L N 0.344 121.525 121.223 -0.071 0.000 2.737 396 L HA -0.036 4.304 4.340 0.000 0.000 0.246 396 L C 1.725 178.625 176.870 0.049 0.000 1.153 396 L CA 0.170 54.997 54.840 -0.023 0.000 0.920 396 L CB -0.438 41.548 42.059 -0.121 0.000 1.090 396 L HN 0.184 nan 8.230 nan 0.000 0.430 397 S N -1.334 114.382 115.700 0.025 0.000 2.691 397 S HA -0.005 4.466 4.470 0.000 0.000 0.241 397 S C 1.868 176.489 174.600 0.035 0.000 1.077 397 S CA -0.223 58.011 58.200 0.056 0.000 0.900 397 S CB 0.258 63.481 63.200 0.038 0.000 0.805 397 S HN 0.266 nan 8.310 nan 0.000 0.529 398 K N 1.943 122.355 120.400 0.019 0.000 1.969 398 K HA -0.092 4.229 4.320 0.000 0.000 0.216 398 K C 1.013 177.628 176.600 0.026 0.000 1.048 398 K CA 1.481 57.779 56.287 0.018 0.000 0.948 398 K CB -0.371 32.135 32.500 0.011 0.000 0.726 398 K HN 0.159 nan 8.250 nan 0.000 0.442 399 E N 1.598 121.815 120.200 0.029 0.000 2.505 399 E HA -0.052 4.298 4.350 0.000 0.000 0.197 399 E C 0.866 177.488 176.600 0.037 0.000 1.111 399 E CA 0.338 56.758 56.400 0.033 0.000 0.887 399 E CB -0.207 29.513 29.700 0.035 0.000 0.913 399 E HN 0.440 nan 8.360 nan 0.000 0.517 400 S N -0.837 114.889 115.700 0.043 0.000 3.973 400 S HA -0.304 4.166 4.470 0.000 0.000 0.627 400 S C -0.150 174.490 174.600 0.066 0.000 2.126 400 S CA 0.787 59.016 58.200 0.049 0.000 4.069 400 S CB -0.869 62.356 63.200 0.042 0.000 0.220 400 S HN 0.389 nan 8.310 nan 0.000 0.739 401 V N 0.608 120.550 119.914 0.046 0.000 3.401 401 V HA -0.119 4.002 4.120 0.000 0.000 0.488 401 V C -0.239 175.917 176.094 0.102 0.000 0.682 401 V CA 0.753 63.081 62.300 0.046 0.000 2.033 401 V CB -1.581 30.275 31.823 0.055 0.000 2.477 401 V HN 0.962 nan 8.190 nan 0.000 0.503 402 N N 5.879 124.593 118.700 0.024 0.000 2.499 402 N HA 0.741 5.481 4.740 0.000 0.000 0.281 402 N C -0.332 175.255 175.510 0.129 0.000 1.098 402 N CA -0.302 52.738 53.050 -0.017 0.000 0.979 402 N CB 0.865 39.275 38.487 -0.129 0.000 1.121 402 N HN 0.800 nan 8.380 nan 0.000 0.466 403 W N 0.894 122.217 121.300 0.038 0.000 3.031 403 W HA 0.544 5.204 4.660 0.000 0.000 0.337 403 W C -1.286 175.361 176.519 0.215 0.000 1.187 403 W CA -0.965 56.458 57.345 0.130 0.000 1.166 403 W CB 0.687 30.214 29.460 0.113 0.000 1.437 403 W HN 0.510 nan 8.180 nan 0.000 0.551 404 Q N 0.878 120.953 119.800 0.458 0.000 2.377 404 Q HA 0.532 4.872 4.340 0.000 0.000 0.279 404 Q C -1.679 174.540 176.000 0.365 0.000 1.049 404 Q CA -0.675 55.308 55.803 0.300 0.000 0.825 404 Q CB 2.620 31.412 28.738 0.090 0.000 1.401 404 Q HN 0.385 nan 8.270 nan 0.000 0.404 405 T N 0.392 115.059 114.554 0.189 0.000 2.867 405 T HA 0.820 5.170 4.350 0.000 0.000 0.282 405 T C -1.033 173.665 174.700 -0.003 0.000 1.000 405 T CA 0.096 62.307 62.100 0.184 0.000 1.042 405 T CB 1.176 70.180 68.868 0.227 0.000 0.973 405 T HN 0.748 nan 8.240 nan 0.000 0.465 406 A N 3.455 126.280 122.820 0.009 0.000 2.532 406 A HA 0.841 5.162 4.320 0.000 0.000 0.290 406 A C -0.979 176.559 177.584 -0.077 0.000 1.143 406 A CA -0.747 51.270 52.037 -0.033 0.000 0.728 406 A CB 1.668 20.659 19.000 -0.015 0.000 1.317 406 A HN 0.796 nan 8.150 nan 0.000 0.414 407 E N -0.223 119.941 120.200 -0.059 0.000 2.314 407 E HA 0.461 4.811 4.350 0.000 0.000 0.272 407 E C -1.847 174.740 176.600 -0.021 0.000 0.884 407 E CA -0.775 55.586 56.400 -0.066 0.000 0.753 407 E CB 1.890 31.579 29.700 -0.019 0.000 1.213 407 E HN 0.531 nan 8.360 nan 0.000 0.432 408 L N 4.264 125.480 121.223 -0.011 0.000 2.401 408 L HA 0.394 4.734 4.340 0.000 0.000 0.283 408 L C 0.076 176.949 176.870 0.006 0.000 1.151 408 L CA 1.139 55.973 54.840 -0.010 0.000 0.942 408 L CB -0.138 41.912 42.059 -0.015 0.000 1.283 408 L HN 0.688 nan 8.230 nan 0.000 0.442 409 G N 3.728 112.533 108.800 0.008 0.000 2.757 409 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 409 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 409 G C -0.433 174.491 174.900 0.040 0.000 1.452 409 G CA -0.236 44.875 45.100 0.017 0.000 0.922 409 G HN 0.953 nan 8.290 nan 0.000 0.588 410 K N 1.898 122.326 120.400 0.046 0.000 2.319 410 K HA 0.389 4.709 4.320 0.000 0.000 0.277 410 K C 1.675 178.303 176.600 0.047 0.000 1.111 410 K CA -0.216 56.102 56.287 0.053 0.000 1.093 410 K CB 0.367 32.899 32.500 0.053 0.000 0.910 410 K HN 1.306 nan 8.250 nan 0.000 0.452 411 V N 1.776 121.726 119.914 0.060 0.000 0.689 411 V HA -0.449 3.671 4.120 0.000 0.000 0.092 411 V C 0.995 177.112 176.094 0.037 0.000 0.824 411 V CA 2.103 64.436 62.300 0.055 0.000 3.107 411 V CB -0.845 31.004 31.823 0.042 0.000 0.218 411 V HN 0.984 nan 8.190 nan 0.000 0.142 412 D N 0.678 121.093 120.400 0.025 0.000 2.924 412 D HA 0.025 4.666 4.640 0.000 0.000 0.239 412 D C 1.213 177.520 176.300 0.012 0.000 1.198 412 D CA 0.398 54.407 54.000 0.015 0.000 0.958 412 D CB 0.363 41.169 40.800 0.009 0.000 1.169 412 D HN 0.446 nan 8.370 nan 0.000 0.438 413 Q N -0.245 119.563 119.800 0.013 0.000 2.263 413 Q HA 0.203 4.543 4.340 0.000 0.000 0.218 413 Q C 1.098 177.095 176.000 -0.005 0.000 0.992 413 Q CA 0.234 56.039 55.803 0.004 0.000 0.844 413 Q CB -0.403 28.338 28.738 0.005 0.000 1.126 413 Q HN 0.271 nan 8.270 nan 0.000 0.547 414 G N -0.481 108.313 108.800 -0.010 0.000 2.502 414 G HA2 0.520 4.480 3.960 0.000 0.000 0.305 414 G HA3 0.520 4.480 3.960 0.000 0.000 0.305 414 G C -0.356 174.538 174.900 -0.011 0.000 1.190 414 G CA 0.093 45.181 45.100 -0.020 0.000 0.933 414 G HN 0.296 nan 8.290 nan 0.000 0.503 415 G N -1.841 106.949 108.800 -0.016 0.000 2.461 415 G HA2 0.702 4.662 3.960 0.000 0.000 0.329 415 G HA3 0.702 4.662 3.960 0.000 0.000 0.329 415 G C -0.222 174.672 174.900 -0.009 0.000 1.170 415 G CA -0.023 45.071 45.100 -0.009 0.000 0.935 415 G HN 1.055 nan 8.290 nan 0.000 0.492 416 G N -2.289 106.513 108.800 0.003 0.000 2.694 416 G HA2 0.755 4.715 3.960 0.000 0.000 0.290 416 G HA3 0.755 4.715 3.960 0.000 0.000 0.290 416 G C -0.595 174.316 174.900 0.019 0.000 1.386 416 G CA -0.259 44.847 45.100 0.009 0.000 0.872 416 G HN 1.664 nan 8.290 nan 0.000 0.475 417 G N -0.075 108.745 108.800 0.034 0.000 2.213 417 G HA2 0.556 4.516 3.960 0.000 0.000 0.249 417 G HA3 0.556 4.516 3.960 0.000 0.000 0.249 417 G C -0.345 174.607 174.900 0.087 0.000 2.618 417 G CA 0.294 45.434 45.100 0.067 0.000 0.788 417 G HN 1.236 nan 8.290 nan 0.000 0.498 418 T N -0.194 114.426 114.554 0.110 0.000 2.927 418 T HA 0.595 4.945 4.350 0.000 0.000 0.281 418 T C 1.674 176.409 174.700 0.057 0.000 0.998 418 T CA -0.456 61.688 62.100 0.072 0.000 1.019 418 T CB 1.487 70.385 68.868 0.050 0.000 1.061 418 T HN 1.128 nan 8.240 nan 0.000 0.518 419 I N -0.826 119.714 120.570 -0.050 0.000 3.620 419 I HA 0.358 4.528 4.170 0.000 0.000 0.305 419 I C 1.861 177.827 176.117 -0.253 0.000 1.243 419 I CA -0.267 60.906 61.300 -0.213 0.000 1.196 419 I CB -0.800 37.101 38.000 -0.165 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.919 124.669 122.820 -0.116 0.000 1.929 420 A HA -0.167 4.153 4.320 0.000 0.000 0.216 420 A C 2.178 179.712 177.584 -0.084 0.000 1.176 420 A CA 1.494 53.484 52.037 -0.079 0.000 0.628 420 A CB -0.857 18.145 19.000 0.003 0.000 0.816 420 A HN 0.780 nan 8.150 nan 0.000 0.444 421 Y N -0.849 119.421 120.300 -0.051 0.000 2.439 421 Y HA 0.074 4.624 4.550 0.000 0.000 0.292 421 Y C 1.644 177.490 175.900 -0.090 0.000 1.130 421 Y CA 0.652 58.717 58.100 -0.058 0.000 1.254 421 Y CB -0.688 37.745 38.460 -0.045 0.000 1.000 421 Y HN 0.204 nan 8.280 nan 0.000 0.554 422 I N 0.441 120.491 120.570 -0.866 0.000 2.264 422 I HA -0.273 3.897 4.170 0.000 0.000 0.248 422 I C 2.092 177.992 176.117 -0.361 0.000 1.111 422 I CA 1.558 62.464 61.300 -0.656 0.000 1.382 422 I CB -0.266 37.352 38.000 -0.636 0.000 1.060 422 I HN 0.326 nan 8.210 nan 0.000 0.418 423 L N -0.083 120.977 121.223 -0.271 0.000 2.463 423 L HA 0.133 4.473 4.340 0.000 0.000 0.219 423 L C 2.591 179.436 176.870 -0.042 0.000 1.088 423 L CA 0.329 55.081 54.840 -0.147 0.000 0.849 423 L CB -0.274 41.675 42.059 -0.183 0.000 1.012 423 L HN 0.133 nan 8.230 nan 0.000 0.468 424 A N -0.240 122.540 122.820 -0.067 0.000 2.172 424 A HA -0.212 4.108 4.320 0.000 0.000 0.216 424 A C 2.059 179.634 177.584 -0.016 0.000 1.154 424 A CA 1.120 53.147 52.037 -0.017 0.000 0.701 424 A CB -0.400 18.600 19.000 -0.000 0.000 0.789 424 A HN 0.436 nan 8.150 nan 0.000 0.465 425 E N -1.288 118.843 120.200 -0.115 0.000 2.331 425 E HA -0.210 4.141 4.350 0.000 0.000 0.199 425 E C 1.076 177.573 176.600 -0.172 0.000 1.008 425 E CA 1.094 57.389 56.400 -0.175 0.000 0.843 425 E CB -0.173 29.339 29.700 -0.313 0.000 0.761 425 E HN 0.861 nan 8.360 nan 0.000 0.507 426 Y N -1.491 118.833 120.300 0.041 0.000 2.420 426 Y HA 0.117 4.667 4.550 0.000 0.000 0.292 426 Y C 1.779 177.796 175.900 0.196 0.000 1.119 426 Y CA 0.446 58.613 58.100 0.110 0.000 1.229 426 Y CB 0.934 39.467 38.460 0.122 0.000 1.026 426 Y HN 0.208 nan 8.280 nan 0.000 0.554 427 G N -0.668 108.269 108.800 0.228 0.000 2.227 427 G HA2 -0.200 3.760 3.960 0.000 0.000 0.168 427 G HA3 -0.200 3.760 3.960 0.000 0.000 0.168 427 G C 0.225 175.017 174.900 -0.180 0.000 1.006 427 G CA -0.373 44.787 45.100 0.100 0.000 0.684 427 G HN 0.068 nan 8.290 nan 0.000 0.489 428 M N 0.497 120.058 119.600 -0.064 0.000 2.150 428 M HA 0.251 4.732 4.480 0.000 0.000 0.278 428 M C 0.561 176.724 176.300 -0.227 0.000 1.213 428 M CA 0.649 55.867 55.300 -0.137 0.000 1.147 428 M CB 0.161 32.732 32.600 -0.048 0.000 1.371 428 M HN -0.027 nan 8.290 nan 0.000 0.444 429 Q N 1.794 121.384 119.800 -0.351 0.000 2.466 429 Q HA 0.422 4.762 4.340 0.000 0.000 0.242 429 Q C -1.189 174.402 176.000 -0.682 0.000 1.046 429 Q CA -0.191 55.227 55.803 -0.640 0.000 0.841 429 Q CB 0.756 28.860 28.738 -1.056 0.000 1.193 429 Q HN 0.445 nan 8.270 nan 0.000 0.508 430 V N 2.805 122.546 119.914 -0.289 0.000 2.975 430 V HA 0.671 4.791 4.120 0.000 0.000 0.318 430 V C 0.085 176.238 176.094 0.098 0.000 1.077 430 V CA -0.911 61.344 62.300 -0.075 0.000 1.000 430 V CB 2.302 34.097 31.823 -0.045 0.000 1.066 430 V HN 0.668 nan 8.190 nan 0.000 0.452 431 I N 0.073 120.725 120.570 0.137 0.000 2.828 431 I HA 0.364 4.534 4.170 0.000 0.000 0.295 431 I C -1.603 174.513 176.117 -0.003 0.000 1.459 431 I CA -0.399 60.986 61.300 0.142 0.000 1.015 431 I CB 2.397 40.569 38.000 0.287 0.000 1.345 431 I HN 0.587 nan 8.210 nan 0.000 0.449 432 D N 5.891 126.273 120.400 -0.029 0.000 2.277 432 D HA 0.365 5.005 4.640 0.000 0.000 0.249 432 D C -0.727 175.422 176.300 -0.251 0.000 1.134 432 D CA 0.121 54.060 54.000 -0.101 0.000 0.863 432 D CB 1.341 42.112 40.800 -0.048 0.000 1.143 432 D HN 0.417 nan 8.370 nan 0.000 0.458 433 C N 1.103 120.235 119.300 -0.279 0.000 3.017 433 C HA 0.980 5.440 4.460 0.000 0.000 0.380 433 C C 0.635 175.529 174.990 -0.161 0.000 1.583 433 C CA -0.256 58.533 59.018 -0.382 0.000 1.616 433 C CB 1.415 28.912 27.740 -0.405 0.000 2.145 433 C HN 0.832 nan 8.230 nan 0.000 0.466 434 G N -0.575 108.157 108.800 -0.113 0.000 2.347 434 G HA2 0.334 4.295 3.960 0.000 0.000 0.477 434 G HA3 0.334 4.295 3.960 0.000 0.000 0.477 434 G C -1.529 173.340 174.900 -0.052 0.000 1.349 434 G CA -0.335 44.741 45.100 -0.039 0.000 1.000 434 G HN 0.826 nan 8.290 nan 0.000 0.605 435 V N 0.165 120.060 119.914 -0.031 0.000 2.997 435 V HA 0.757 4.877 4.120 0.000 0.000 0.311 435 V C 1.176 177.267 176.094 -0.004 0.000 1.066 435 V CA -0.011 62.278 62.300 -0.019 0.000 1.039 435 V CB 1.507 33.324 31.823 -0.009 0.000 1.081 435 V HN 1.985 nan 8.190 nan 0.000 0.467 436 A N 3.500 126.327 122.820 0.013 0.000 2.289 436 A HA 0.736 5.057 4.320 0.000 0.000 0.298 436 A C -0.518 177.074 177.584 0.013 0.000 1.208 436 A CA -0.368 51.676 52.037 0.012 0.000 0.845 436 A CB 0.063 19.081 19.000 0.029 0.000 1.125 436 A HN 0.748 nan 8.150 nan 0.000 0.517 437 L N 1.500 122.719 121.223 -0.007 0.000 2.335 437 L HA 0.592 4.932 4.340 0.000 0.000 0.268 437 L C -0.817 176.038 176.870 -0.025 0.000 1.016 437 L CA -1.087 53.746 54.840 -0.010 0.000 0.805 437 L CB 1.564 43.612 42.059 -0.018 0.000 1.311 437 L HN 0.549 nan 8.230 nan 0.000 0.456 438 L N 2.160 123.364 121.223 -0.032 0.000 2.346 438 L HA 0.442 4.782 4.340 0.000 0.000 0.276 438 L C -0.222 176.619 176.870 -0.048 0.000 1.006 438 L CA -0.148 54.664 54.840 -0.046 0.000 0.817 438 L CB 1.285 43.310 42.059 -0.057 0.000 1.272 438 L HN 0.831 nan 8.230 nan 0.000 0.421 442 A N 1.245 124.188 122.820 0.205 0.000 2.282 442 A HA 0.456 4.776 4.320 0.000 0.000 0.319 442 A C -1.739 175.874 177.584 0.050 0.000 1.121 442 A CA -1.494 50.630 52.037 0.144 0.000 0.836 442 A CB 0.887 19.933 19.000 0.078 0.000 1.146 442 A HN -0.070 nan 8.150 nan 0.000 0.494 443 P HA -0.082 nan 4.420 nan 0.000 0.219 443 P C -0.652 176.352 177.300 -0.494 0.000 1.146 443 P CA 1.319 64.102 63.100 -0.528 0.000 0.808 443 P CB 0.102 31.293 31.700 -0.849 0.000 0.779 444 W N 0.099 121.358 121.300 -0.069 0.000 2.587 444 W HA 0.336 4.996 4.660 0.000 0.000 0.324 444 W C -0.194 176.295 176.519 -0.049 0.000 1.008 444 W CA -0.560 56.764 57.345 -0.034 0.000 1.265 444 W CB 1.181 30.611 29.460 -0.049 0.000 1.328 444 W HN -0.250 nan 8.180 nan 0.000 0.432 445 E N 2.837 123.108 120.200 0.119 0.000 2.227 445 E HA 0.679 5.029 4.350 0.000 0.000 0.268 445 E C -0.469 176.143 176.600 0.021 0.000 0.990 445 E CA -0.966 55.458 56.400 0.040 0.000 0.856 445 E CB 2.154 31.854 29.700 -0.001 0.000 1.159 445 E HN 0.273 nan 8.360 nan 0.000 0.401 446 I N 1.186 121.729 120.570 -0.045 0.000 2.603 446 I HA 0.370 4.540 4.170 0.000 0.000 0.300 446 I C -0.391 175.723 176.117 -0.006 0.000 1.017 446 I CA -0.582 60.667 61.300 -0.085 0.000 1.098 446 I CB 1.883 39.722 38.000 -0.268 0.000 1.279 446 I HN 0.530 nan 8.210 nan 0.000 0.437 447 S N 2.154 117.885 115.700 0.052 0.000 2.579 447 S HA 0.460 4.931 4.470 0.000 0.000 0.272 447 S C -0.834 173.858 174.600 0.153 0.000 1.141 447 S CA -0.798 57.455 58.200 0.089 0.000 0.843 447 S CB 1.846 65.096 63.200 0.084 0.000 1.122 447 S HN 0.523 nan 8.310 nan 0.000 0.468 448 S N 0.461 116.260 115.700 0.164 0.000 2.430 448 S HA 0.301 4.772 4.470 0.000 0.000 0.289 448 S C 0.976 175.704 174.600 0.214 0.000 1.143 448 S CA -0.716 57.631 58.200 0.245 0.000 1.067 448 S CB 0.264 63.620 63.200 0.259 0.000 0.964 448 S HN 0.705 nan 8.310 nan 0.000 0.485 449 K N 3.647 124.232 120.400 0.309 0.000 2.074 449 K HA -0.181 4.140 4.320 0.000 0.000 0.209 449 K C 2.282 178.851 176.600 -0.052 0.000 1.048 449 K CA 1.586 58.030 56.287 0.261 0.000 0.926 449 K CB -0.431 32.367 32.500 0.496 0.000 0.713 449 K HN 0.725 nan 8.250 nan 0.000 0.444 450 A N 2.275 124.984 122.820 -0.184 0.000 1.892 450 A HA -0.249 4.071 4.320 0.000 0.000 0.218 450 A C 1.770 179.190 177.584 -0.274 0.000 1.188 450 A CA 2.103 53.759 52.037 -0.635 0.000 0.631 450 A CB -0.498 17.924 19.000 -0.965 0.000 0.822 450 A HN 0.230 nan 8.150 nan 0.000 0.447 451 D N 0.026 120.368 120.400 -0.097 0.000 2.097 451 D HA -0.119 4.521 4.640 0.000 0.000 0.195 451 D C 1.968 178.225 176.300 -0.072 0.000 0.989 451 D CA 1.352 55.320 54.000 -0.053 0.000 0.827 451 D CB -0.430 40.378 40.800 0.014 0.000 0.966 451 D HN 0.550 nan 8.370 nan 0.000 0.456 452 I N 0.474 121.026 120.570 -0.031 0.000 2.087 452 I HA -0.363 3.807 4.170 0.000 0.000 0.240 452 I C 2.462 178.552 176.117 -0.045 0.000 1.054 452 I CA 1.375 62.673 61.300 -0.003 0.000 1.311 452 I CB -0.579 37.472 38.000 0.084 0.000 1.024 452 I HN -0.004 nan 8.210 nan 0.000 0.402 453 Y N 1.900 122.042 120.300 -0.264 0.000 2.030 453 Y HA -0.374 4.176 4.550 0.000 0.000 0.274 453 Y C 2.596 178.352 175.900 -0.239 0.000 1.153 453 Y CA 2.305 60.201 58.100 -0.341 0.000 1.115 453 Y CB -0.705 37.213 38.460 -0.903 0.000 0.969 453 Y HN 0.124 nan 8.280 nan 0.000 0.488 454 E N -0.537 119.497 120.200 -0.276 0.000 2.086 454 E HA -0.223 4.127 4.350 0.000 0.000 0.200 454 E C 2.237 178.673 176.600 -0.273 0.000 1.012 454 E CA 2.502 58.749 56.400 -0.255 0.000 0.812 454 E CB -0.629 29.015 29.700 -0.093 0.000 0.743 454 E HN 0.568 nan 8.360 nan 0.000 0.453 455 T N 0.202 114.593 114.554 -0.273 0.000 2.652 455 T HA -0.226 4.124 4.350 0.000 0.000 0.267 455 T C 1.766 176.076 174.700 -0.650 0.000 1.039 455 T CA 1.717 63.550 62.100 -0.445 0.000 1.153 455 T CB -0.294 68.308 68.868 -0.443 0.000 0.863 455 T HN 0.203 nan 8.240 nan 0.000 0.428 456 K N 0.903 121.033 120.400 -0.450 0.000 2.020 456 K HA -0.201 4.119 4.320 0.000 0.000 0.212 456 K C 2.118 178.587 176.600 -0.220 0.000 1.050 456 K CA 1.770 57.876 56.287 -0.302 0.000 0.929 456 K CB -0.214 32.213 32.500 -0.121 0.000 0.714 456 K HN 0.214 nan 8.250 nan 0.000 0.443 457 N N 0.251 118.777 118.700 -0.290 0.000 2.137 457 N HA -0.152 4.588 4.740 0.000 0.000 0.190 457 N C 1.862 177.320 175.510 -0.088 0.000 1.017 457 N CA 1.465 54.390 53.050 -0.209 0.000 0.859 457 N CB -0.778 37.511 38.487 -0.330 0.000 1.002 457 N HN 0.449 nan 8.380 nan 0.000 0.428 458 G N 0.046 108.772 108.800 -0.123 0.000 2.418 458 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 458 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 458 G C 1.448 176.431 174.900 0.138 0.000 1.158 458 G CA 0.427 45.523 45.100 -0.006 0.000 0.771 458 G HN 0.388 nan 8.290 nan 0.000 0.545 459 Y N 1.735 122.027 120.300 -0.014 0.000 2.109 459 Y HA -0.209 4.341 4.550 0.000 0.000 0.285 459 Y C 3.478 179.440 175.900 0.104 0.000 1.131 459 Y CA 1.059 59.170 58.100 0.019 0.000 1.121 459 Y CB -0.267 38.189 38.460 -0.006 0.000 0.987 459 Y HN 0.352 nan 8.280 nan 0.000 0.495 460 S N 0.936 116.772 115.700 0.227 0.000 2.374 460 S HA -0.262 4.208 4.470 0.000 0.000 0.227 460 S C 1.785 176.470 174.600 0.141 0.000 1.037 460 S CA 0.967 59.252 58.200 0.142 0.000 1.024 460 S CB -0.873 62.368 63.200 0.068 0.000 0.861 460 S HN 0.362 nan 8.310 nan 0.000 0.456 461 A N -0.292 122.611 122.820 0.138 0.000 2.223 461 A HA 0.423 4.744 4.320 0.000 0.000 0.222 461 A C 0.869 178.586 177.584 0.222 0.000 1.317 461 A CA -0.001 52.113 52.037 0.128 0.000 0.985 461 A CB -1.037 18.016 19.000 0.088 0.000 0.858 461 A HN 0.587 nan 8.150 nan 0.000 0.496 462 F N -0.279 119.701 119.950 0.050 0.000 2.775 462 F HA 0.252 4.779 4.527 0.000 0.000 0.313 462 F C 1.134 176.955 175.800 0.035 0.000 1.121 462 F CA -0.587 57.442 58.000 0.048 0.000 1.206 462 F CB 0.103 39.147 39.000 0.073 0.000 1.052 462 F HN 0.261 nan 8.300 nan 0.000 0.524 463 L N -1.005 120.229 121.223 0.020 0.000 2.071 463 L HA 0.176 4.516 4.340 0.000 0.000 0.201 463 L C 1.207 178.015 176.870 -0.104 0.000 1.076 463 L CA 1.528 56.337 54.840 -0.051 0.000 0.755 463 L CB -0.660 41.402 42.059 0.005 0.000 0.915 463 L HN -0.076 nan 8.230 nan 0.000 0.445 464 N N -0.088 118.573 118.700 -0.066 0.000 2.356 464 N HA 0.060 4.800 4.740 0.000 0.000 0.178 464 N C -0.028 175.436 175.510 -0.077 0.000 1.075 464 N CA 0.090 53.099 53.050 -0.068 0.000 0.889 464 N CB 0.070 38.536 38.487 -0.035 0.000 0.999 464 N HN 0.415 nan 8.380 nan 0.000 0.464 465 N N 0.000 118.654 118.700 -0.076 0.000 1.763 465 N HA 0.000 4.740 4.740 0.000 0.000 0.220 465 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 465 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667