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_E 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 0.000 176.840 176.870 -0.051 0.000 1.165 5 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 5 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 6 L N 2.050 123.242 121.223 -0.052 0.000 2.640 6 L HA 0.134 4.475 4.340 0.002 0.000 0.300 6 L C 0.262 177.065 176.870 -0.113 0.000 1.259 6 L CA 1.184 55.983 54.840 -0.069 0.000 0.879 6 L CB -0.170 41.852 42.059 -0.061 0.000 1.125 6 L HN 0.533 nan 8.230 nan 0.000 0.507 7 K N 4.630 124.932 120.400 -0.163 0.000 2.640 7 K HA 0.229 4.550 4.320 0.002 0.000 0.245 7 K C -0.819 175.523 176.600 -0.429 0.000 0.962 7 K CA -0.488 55.628 56.287 -0.286 0.000 0.896 7 K CB 1.098 33.404 32.500 -0.323 0.000 1.147 7 K HN 0.746 nan 8.250 nan 0.000 0.445 8 E N 2.906 122.895 120.200 -0.352 0.000 2.349 8 E HA 0.085 4.436 4.350 0.002 0.000 0.265 8 E C -0.695 175.609 176.600 -0.494 0.000 1.064 8 E CA -0.492 55.716 56.400 -0.319 0.000 0.886 8 E CB 0.478 30.070 29.700 -0.182 0.000 1.036 8 E HN 0.401 nan 8.360 nan 0.000 0.413 9 Y N 2.119 122.299 120.300 -0.201 0.000 2.928 9 Y HA 0.155 4.706 4.550 0.002 0.000 0.390 9 Y C 0.596 176.366 175.900 -0.216 0.000 1.101 9 Y CA -0.420 57.531 58.100 -0.247 0.000 1.777 9 Y CB -0.481 37.829 38.460 -0.249 0.000 1.720 9 Y HN 0.630 nan 8.280 nan 0.000 0.484 10 K N 0.933 121.252 120.400 -0.135 0.000 2.265 10 K HA -0.360 3.961 4.320 0.002 0.000 0.102 10 K C 0.197 176.760 176.600 -0.061 0.000 1.250 10 K CA 1.845 58.069 56.287 -0.106 0.000 0.615 10 K CB -0.448 31.970 32.500 -0.138 0.000 0.481 10 K HN 0.522 nan 8.250 nan 0.000 1.041 11 N N -1.175 117.486 118.700 -0.064 0.000 3.171 11 N HA 0.211 4.952 4.740 0.002 0.000 0.239 11 N C -0.381 175.063 175.510 -0.111 0.000 1.275 11 N CA 0.301 53.340 53.050 -0.019 0.000 0.920 11 N CB 1.275 39.796 38.487 0.058 0.000 1.554 11 N HN 0.428 nan 8.380 nan 0.000 0.504 12 A N 1.554 124.268 122.820 -0.176 0.000 1.872 12 A HA 0.123 4.444 4.320 0.002 0.000 0.214 12 A C 0.533 177.671 177.584 -0.743 0.000 1.187 12 A CA 0.720 52.430 52.037 -0.546 0.000 0.614 12 A CB -0.669 17.982 19.000 -0.581 0.000 0.826 12 A HN 0.634 nan 8.150 nan 0.000 0.442 13 W N -0.300 120.920 121.300 -0.134 0.000 1.645 13 W HA 0.308 4.968 4.660 0.001 0.000 0.351 13 W C 1.165 177.670 176.519 -0.023 0.000 1.568 13 W CA 0.458 57.839 57.345 0.059 0.000 1.739 13 W CB 0.032 29.594 29.460 0.169 0.000 1.441 13 W HN 0.508 nan 8.180 nan 0.000 0.759 14 D N -1.310 119.289 120.400 0.331 0.000 4.286 14 D HA -0.389 4.252 4.640 0.002 0.000 0.203 14 D C 1.642 178.015 176.300 0.120 0.000 1.071 14 D CA 2.122 56.224 54.000 0.171 0.000 2.291 14 D CB -1.521 39.339 40.800 0.100 0.000 1.164 14 D HN 0.427 nan 8.370 nan 0.000 0.407 15 K N 1.373 121.786 120.400 0.021 0.000 2.089 15 K HA -0.207 4.114 4.320 0.002 0.000 0.210 15 K C 1.950 178.607 176.600 0.096 0.000 1.048 15 K CA 1.667 57.946 56.287 -0.013 0.000 0.926 15 K CB -0.444 31.971 32.500 -0.141 0.000 0.714 15 K HN 0.328 nan 8.250 nan 0.000 0.448 16 Y N 1.017 121.400 120.300 0.139 0.000 2.285 16 Y HA -0.191 4.360 4.550 0.002 0.000 0.227 16 Y C 1.987 177.979 175.900 0.154 0.000 1.003 16 Y CA 1.304 59.510 58.100 0.177 0.000 1.003 16 Y CB -1.217 37.396 38.460 0.255 0.000 0.994 16 Y HN 0.339 nan 8.280 nan 0.000 0.500 17 D N -1.709 118.928 120.400 0.394 0.000 3.910 17 D HA -0.412 4.229 4.640 0.002 0.000 0.153 17 D C 0.967 177.358 176.300 0.151 0.000 0.802 17 D CA 2.605 56.736 54.000 0.218 0.000 1.009 17 D CB -0.966 39.934 40.800 0.167 0.000 0.453 17 D HN 0.508 nan 8.370 nan 0.000 0.422 18 D N -1.279 119.192 120.400 0.118 0.000 2.921 18 D HA -0.327 4.314 4.640 0.002 0.000 0.202 18 D C 0.852 177.182 176.300 0.050 0.000 1.082 18 D CA 2.321 56.374 54.000 0.088 0.000 1.014 18 D CB -0.330 40.539 40.800 0.115 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.755 117.666 120.400 0.035 0.000 3.507 19 K HA -0.325 3.996 4.320 0.002 0.000 0.287 19 K C 1.405 177.986 176.600 -0.032 0.000 0.922 19 K CA 2.340 58.624 56.287 -0.004 0.000 1.216 19 K CB -1.590 30.910 32.500 -0.000 0.000 1.428 19 K HN 0.580 nan 8.250 nan 0.000 0.453 20 Q N -0.038 119.756 119.800 -0.011 0.000 2.103 20 Q HA 0.239 4.580 4.340 0.002 0.000 0.193 20 Q C 1.911 177.874 176.000 -0.061 0.000 0.986 20 Q CA 0.811 56.600 55.803 -0.023 0.000 0.834 20 Q CB -0.126 28.623 28.738 0.019 0.000 0.915 20 Q HN 0.194 nan 8.270 nan 0.000 0.483 21 L N 1.386 122.609 121.223 -0.000 0.000 2.040 21 L HA -0.365 3.976 4.340 0.002 0.000 0.228 21 L C 2.499 179.199 176.870 -0.284 0.000 1.092 21 L CA 1.766 56.592 54.840 -0.025 0.000 0.805 21 L CB -0.614 41.545 42.059 0.167 0.000 0.905 21 L HN 0.243 nan 8.230 nan 0.000 0.443 22 K N -0.395 119.832 120.400 -0.288 0.000 1.977 22 K HA -0.286 4.036 4.320 0.002 0.000 0.218 22 K C 2.062 178.167 176.600 -0.825 0.000 1.051 22 K CA 2.091 57.971 56.287 -0.679 0.000 0.953 22 K CB -0.303 32.030 32.500 -0.279 0.000 0.727 22 K HN 0.159 nan 8.250 nan 0.000 0.445 23 E N 0.714 120.664 120.200 -0.416 0.000 2.147 23 E HA -0.179 4.172 4.350 0.002 0.000 0.199 23 E C 1.519 177.934 176.600 -0.307 0.000 1.005 23 E CA 1.148 57.358 56.400 -0.317 0.000 0.810 23 E CB -0.006 29.586 29.700 -0.180 0.000 0.736 23 E HN 0.068 nan 8.360 nan 0.000 0.460 24 V N 0.768 120.516 119.914 -0.276 0.000 3.330 24 V HA -0.125 3.996 4.120 0.002 0.000 0.273 24 V C 1.107 177.110 176.094 -0.152 0.000 1.179 24 V CA 1.655 63.862 62.300 -0.154 0.000 1.174 24 V CB -1.090 30.699 31.823 -0.056 0.000 0.794 24 V HN 0.489 nan 8.190 nan 0.000 0.527 25 F N -2.133 117.587 119.950 -0.382 0.000 2.532 25 F HA 0.505 5.033 4.527 0.002 0.000 0.372 25 F C 1.840 177.532 175.800 -0.180 0.000 0.806 25 F CA 0.227 58.019 58.000 -0.346 0.000 0.992 25 F CB -0.422 38.086 39.000 -0.819 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.797 124.054 122.820 -0.939 0.000 1.940 26 A HA -0.108 4.213 4.320 0.002 0.000 0.221 26 A C 2.007 179.497 177.584 -0.157 0.000 1.190 26 A CA 2.728 54.485 52.037 -0.466 0.000 0.647 26 A CB -1.000 17.690 19.000 -0.516 0.000 0.821 26 A HN 0.573 nan 8.150 nan 0.000 0.457 27 L N -2.612 118.501 121.223 -0.184 0.000 2.672 27 L HA 0.214 4.555 4.340 0.002 0.000 0.236 27 L C 2.423 179.277 176.870 -0.026 0.000 1.092 27 L CA 0.282 55.043 54.840 -0.131 0.000 0.887 27 L CB -0.208 41.716 42.059 -0.225 0.000 1.168 27 L HN 0.436 nan 8.230 nan 0.000 0.502 28 G N 0.542 109.337 108.800 -0.007 0.000 2.844 28 G HA2 -0.262 3.699 3.960 0.002 0.000 0.211 28 G HA3 -0.262 3.699 3.960 0.002 0.000 0.211 28 G C 0.989 176.046 174.900 0.261 0.000 1.368 28 G CA 1.111 46.280 45.100 0.115 0.000 0.815 28 G HN 0.180 nan 8.290 nan 0.000 0.649 29 D N -0.019 120.561 120.400 0.301 0.000 2.117 29 D HA -0.052 4.589 4.640 0.002 0.000 0.198 29 D C 1.676 178.171 176.300 0.325 0.000 0.982 29 D CA 0.255 54.460 54.000 0.342 0.000 0.828 29 D CB -0.130 40.869 40.800 0.333 0.000 0.967 29 D HN 0.005 nan 8.370 nan 0.000 0.464 30 R N 0.373 121.048 120.500 0.290 0.000 3.152 30 R HA -0.004 4.337 4.340 0.002 0.000 0.209 30 R C -0.344 176.167 176.300 0.351 0.000 1.649 30 R CA 0.163 56.419 56.100 0.259 0.000 1.185 30 R CB -1.075 29.299 30.300 0.123 0.000 1.258 30 R HN 0.134 nan 8.270 nan 0.000 0.656 31 F N 1.495 121.608 119.950 0.272 0.000 1.722 31 F HA -0.005 4.523 4.527 0.002 0.000 0.261 31 F C 0.582 176.520 175.800 0.230 0.000 1.255 31 F CA 0.126 58.305 58.000 0.298 0.000 1.264 31 F CB -0.204 38.895 39.000 0.164 0.000 2.034 31 F HN 0.137 nan 8.300 nan 0.000 0.117 32 K N 1.511 122.069 120.400 0.264 0.000 1.969 32 K HA -0.103 4.218 4.320 0.002 0.000 0.216 32 K C 1.761 178.215 176.600 -0.243 0.000 1.048 32 K CA 2.164 58.507 56.287 0.093 0.000 0.948 32 K CB -1.077 31.665 32.500 0.404 0.000 0.726 32 K HN 0.521 nan 8.250 nan 0.000 0.442 33 N N -0.256 118.257 118.700 -0.312 0.000 2.013 33 N HA -0.226 4.515 4.740 0.002 0.000 0.195 33 N C 1.859 177.239 175.510 -0.217 0.000 1.051 33 N CA 1.463 54.169 53.050 -0.573 0.000 0.851 33 N CB -0.259 38.136 38.487 -0.153 0.000 1.044 33 N HN 0.125 nan 8.380 nan 0.000 0.422 34 F N 1.613 121.503 119.950 -0.099 0.000 2.158 34 F HA -0.219 4.309 4.527 0.002 0.000 0.299 34 F C 1.992 177.752 175.800 -0.068 0.000 1.060 34 F CA 1.402 59.390 58.000 -0.020 0.000 1.284 34 F CB -0.247 38.802 39.000 0.082 0.000 1.035 34 F HN 0.208 nan 8.300 nan 0.000 0.496 35 I N -1.705 118.680 120.570 -0.309 0.000 3.526 35 I HA -0.100 4.071 4.170 0.002 0.000 0.294 35 I C 2.386 178.319 176.117 -0.308 0.000 1.229 35 I CA 0.724 61.787 61.300 -0.394 0.000 1.408 35 I CB -0.204 37.596 38.000 -0.333 0.000 1.127 35 I HN 0.170 nan 8.210 nan 0.000 0.439 36 S N 2.277 117.778 115.700 -0.332 0.000 2.351 36 S HA -0.201 4.270 4.470 0.002 0.000 0.220 36 S C 1.462 175.931 174.600 -0.217 0.000 1.035 36 S CA 1.984 60.006 58.200 -0.296 0.000 1.031 36 S CB -0.476 62.419 63.200 -0.508 0.000 0.928 36 S HN 0.662 nan 8.310 nan 0.000 0.433 37 N N 0.517 119.083 118.700 -0.223 0.000 2.542 37 N HA 0.059 4.801 4.740 0.002 0.000 0.234 37 N C 0.622 176.048 175.510 -0.139 0.000 1.257 37 N CA 0.355 53.312 53.050 -0.155 0.000 0.883 37 N CB -0.803 37.599 38.487 -0.141 0.000 1.197 37 N HN 0.442 nan 8.380 nan 0.000 0.488 38 C N -0.737 118.471 119.300 -0.154 0.000 2.854 38 C HA 0.253 4.714 4.460 0.002 0.000 0.524 38 C C 1.600 176.552 174.990 -0.063 0.000 1.332 38 C CA -0.267 58.673 59.018 -0.129 0.000 2.553 38 C CB 0.365 27.977 27.740 -0.214 0.000 3.360 38 C HN 0.373 nan 8.230 nan 0.000 0.541 39 K N 1.681 122.036 120.400 -0.075 0.000 2.410 39 K HA 0.153 4.474 4.320 0.002 0.000 0.200 39 K C -0.523 176.072 176.600 -0.007 0.000 1.023 39 K CA 0.567 56.836 56.287 -0.029 0.000 1.149 39 K CB 0.216 32.685 32.500 -0.052 0.000 0.859 39 K HN 0.582 nan 8.250 nan 0.000 0.514 40 T N -0.536 114.004 114.554 -0.024 0.000 3.566 40 T HA 0.240 4.591 4.350 0.002 0.000 0.330 40 T C -0.146 174.532 174.700 -0.037 0.000 0.877 40 T CA -0.764 61.323 62.100 -0.022 0.000 1.030 40 T CB 1.111 69.947 68.868 -0.053 0.000 1.033 40 T HN 0.027 nan 8.240 nan 0.000 0.463 41 E N 1.025 121.193 120.200 -0.055 0.000 2.606 41 E HA 0.138 4.489 4.350 0.002 0.000 0.224 41 E C 0.602 177.188 176.600 -0.023 0.000 0.930 41 E CA -0.416 55.958 56.400 -0.043 0.000 1.125 41 E CB 1.131 30.715 29.700 -0.193 0.000 1.123 41 E HN 0.266 nan 8.360 nan 0.000 0.522 42 R N 1.835 122.306 120.500 -0.048 0.000 2.487 42 R HA 0.074 4.415 4.340 0.002 0.000 0.288 42 R C -0.803 175.493 176.300 -0.006 0.000 1.394 42 R CA -0.062 56.028 56.100 -0.016 0.000 1.155 42 R CB 0.147 30.443 30.300 -0.007 0.000 1.156 42 R HN -0.049 nan 8.270 nan 0.000 0.553 43 E N 0.839 121.035 120.200 -0.007 0.000 2.292 43 E HA -0.291 4.061 4.350 0.002 0.000 0.232 43 E C 0.791 177.376 176.600 -0.024 0.000 1.451 43 E CA 1.370 57.761 56.400 -0.015 0.000 0.705 43 E CB -1.958 27.733 29.700 -0.016 0.000 1.169 43 E HN 0.693 nan 8.360 nan 0.000 0.373 44 C N -3.318 115.970 119.300 -0.020 0.000 2.693 44 C HA 0.369 4.830 4.460 0.002 0.000 0.286 44 C C 1.991 176.953 174.990 -0.047 0.000 1.277 44 C CA -0.338 58.667 59.018 -0.023 0.000 1.705 44 C CB -0.947 26.795 27.740 0.003 0.000 1.879 44 C HN 0.326 nan 8.230 nan 0.000 0.607 45 V N 2.032 121.910 119.914 -0.060 0.000 2.469 45 V HA -0.223 3.898 4.120 0.002 0.000 0.251 45 V C 2.773 178.788 176.094 -0.131 0.000 1.064 45 V CA 2.750 64.992 62.300 -0.096 0.000 1.066 45 V CB -1.370 30.394 31.823 -0.097 0.000 0.667 45 V HN 0.679 nan 8.190 nan 0.000 0.461 46 T N -0.085 114.406 114.554 -0.105 0.000 2.607 46 T HA -0.253 4.098 4.350 0.002 0.000 0.267 46 T C 1.779 176.400 174.700 -0.132 0.000 1.049 46 T CA 2.081 64.109 62.100 -0.120 0.000 1.162 46 T CB -0.273 68.549 68.868 -0.076 0.000 0.863 46 T HN 0.651 nan 8.240 nan 0.000 0.424 47 E N 0.612 120.758 120.200 -0.089 0.000 2.013 47 E HA -0.126 4.225 4.350 0.002 0.000 0.202 47 E C 2.282 178.833 176.600 -0.083 0.000 1.018 47 E CA 0.933 57.289 56.400 -0.074 0.000 0.834 47 E CB -0.386 29.290 29.700 -0.039 0.000 0.770 47 E HN 0.171 nan 8.360 nan 0.000 0.459 48 L N 1.153 122.331 121.223 -0.076 0.000 2.081 48 L HA -0.207 4.134 4.340 0.002 0.000 0.212 48 L C 2.248 179.054 176.870 -0.108 0.000 1.080 48 L CA 1.577 56.374 54.840 -0.071 0.000 0.754 48 L CB -0.537 41.482 42.059 -0.066 0.000 0.893 48 L HN 0.272 nan 8.230 nan 0.000 0.433 49 I N -0.535 119.915 120.570 -0.200 0.000 2.286 49 I HA -0.305 3.866 4.170 0.002 0.000 0.245 49 I C 2.513 178.519 176.117 -0.185 0.000 1.104 49 I CA 0.908 62.002 61.300 -0.342 0.000 1.397 49 I CB -0.125 37.520 38.000 -0.592 0.000 1.072 49 I HN 0.241 nan 8.210 nan 0.000 0.417 50 K N 0.403 120.678 120.400 -0.208 0.000 2.148 50 K HA -0.153 4.168 4.320 0.002 0.000 0.204 50 K C 1.964 178.489 176.600 -0.126 0.000 1.050 50 K CA 1.571 57.689 56.287 -0.281 0.000 0.942 50 K CB 0.028 32.307 32.500 -0.369 0.000 0.724 50 K HN 0.179 nan 8.250 nan 0.000 0.446 51 T N 1.052 115.572 114.554 -0.057 0.000 2.746 51 T HA -0.047 4.304 4.350 0.002 0.000 0.267 51 T C 0.974 175.711 174.700 0.061 0.000 1.039 51 T CA 1.002 63.109 62.100 0.011 0.000 1.142 51 T CB -0.185 68.690 68.868 0.012 0.000 0.866 51 T HN 0.421 nan 8.240 nan 0.000 0.444 52 A N 0.739 123.607 122.820 0.081 0.000 2.256 52 A HA 0.359 4.680 4.320 0.002 0.000 0.276 52 A C 0.943 178.640 177.584 0.188 0.000 1.259 52 A CA -0.311 51.829 52.037 0.171 0.000 0.813 52 A CB -0.000 19.170 19.000 0.283 0.000 1.200 52 A HN 0.378 nan 8.150 nan 0.000 0.506 53 E N -2.138 118.189 120.200 0.211 0.000 3.065 53 E HA -0.225 4.126 4.350 0.002 0.000 0.277 53 E C 0.755 177.533 176.600 0.297 0.000 1.008 53 E CA 1.325 57.838 56.400 0.187 0.000 0.864 53 E CB -1.313 28.376 29.700 -0.018 0.000 1.439 53 E HN 0.671 nan 8.360 nan 0.000 0.445 54 K N 1.249 121.779 120.400 0.216 0.000 2.439 54 K HA 0.002 4.323 4.320 0.002 0.000 0.197 54 K C 0.774 177.490 176.600 0.192 0.000 1.041 54 K CA 1.127 57.533 56.287 0.199 0.000 0.970 54 K CB -0.092 32.492 32.500 0.140 0.000 0.773 54 K HN 0.165 nan 8.250 nan 0.000 0.479 55 S N -0.201 115.619 115.700 0.201 0.000 3.811 55 S HA 0.496 4.967 4.470 0.002 0.000 0.205 55 S C 0.584 175.275 174.600 0.152 0.000 1.445 55 S CA -0.187 58.104 58.200 0.152 0.000 1.097 55 S CB -0.658 62.619 63.200 0.129 0.000 1.350 55 S HN 0.513 nan 8.310 nan 0.000 0.471 56 G N 0.429 109.319 108.800 0.151 0.000 2.352 56 G HA2 0.173 4.134 3.960 0.002 0.000 0.324 56 G HA3 0.173 4.134 3.960 0.002 0.000 0.324 56 G C -0.903 174.116 174.900 0.198 0.000 1.249 56 G CA -0.581 44.539 45.100 0.033 0.000 1.053 56 G HN 0.797 nan 8.290 nan 0.000 0.492 57 Y N -1.760 118.598 120.300 0.097 0.000 2.518 57 Y HA 0.042 4.593 4.550 0.002 0.000 0.022 57 Y C 1.140 177.038 175.900 -0.004 0.000 1.713 57 Y CA 1.845 60.021 58.100 0.127 0.000 1.411 57 Y CB -0.698 37.971 38.460 0.349 0.000 2.057 57 Y HN 1.511 nan 8.280 nan 0.000 0.256 58 R N 0.823 121.215 120.500 -0.180 0.000 4.750 58 R HA 0.070 4.411 4.340 0.002 0.000 0.036 58 R C 1.381 177.277 176.300 -0.673 0.000 0.797 58 R CA 0.955 56.754 56.100 -0.502 0.000 2.150 58 R CB -0.837 29.362 30.300 -0.169 0.000 1.192 58 R HN 0.769 nan 8.270 nan 0.000 0.453 59 N N 0.735 119.239 118.700 -0.326 0.000 2.487 59 N HA -0.410 4.332 4.740 0.002 0.000 0.158 59 N C 1.281 176.658 175.510 -0.221 0.000 0.280 59 N CA 3.218 56.122 53.050 -0.243 0.000 1.652 59 N CB -1.329 37.028 38.487 -0.217 0.000 1.266 59 N HN 0.486 nan 8.380 nan 0.000 0.411 60 I N 1.257 121.684 120.570 -0.239 0.000 4.792 60 I HA -0.446 3.725 4.170 0.002 0.000 0.050 60 I C 1.819 177.902 176.117 -0.058 0.000 0.633 60 I CA 3.525 64.764 61.300 -0.101 0.000 0.487 60 I CB -1.057 36.905 38.000 -0.063 0.000 0.488 60 I HN 0.754 nan 8.210 nan 0.000 0.159 61 E N -0.549 119.617 120.200 -0.057 0.000 2.290 61 E HA 0.101 4.452 4.350 0.002 0.000 0.199 61 E C 0.541 177.111 176.600 -0.049 0.000 0.912 61 E CA 0.696 57.074 56.400 -0.036 0.000 0.924 61 E CB -0.356 29.337 29.700 -0.012 0.000 0.901 61 E HN 0.683 nan 8.360 nan 0.000 0.487 62 D N 1.716 122.077 120.400 -0.065 0.000 2.662 62 D HA 0.066 4.707 4.640 0.002 0.000 0.228 62 D C -0.696 175.560 176.300 -0.074 0.000 1.090 62 D CA 0.313 54.275 54.000 -0.063 0.000 1.118 62 D CB -0.580 40.180 40.800 -0.067 0.000 1.129 62 D HN -0.005 nan 8.370 nan 0.000 0.472 63 I N 1.333 121.864 120.570 -0.065 0.000 2.371 63 I HA 0.172 4.343 4.170 0.002 0.000 0.282 63 I C 0.446 176.530 176.117 -0.056 0.000 1.031 63 I CA -0.033 61.225 61.300 -0.070 0.000 1.180 63 I CB 1.099 39.055 38.000 -0.073 0.000 1.336 63 I HN 0.221 nan 8.210 nan 0.000 0.467 64 L N 5.327 126.518 121.223 -0.054 0.000 3.298 64 L HA 0.470 4.811 4.340 0.002 0.000 0.296 64 L C 1.454 178.297 176.870 -0.045 0.000 1.237 64 L CA 0.274 55.087 54.840 -0.044 0.000 1.038 64 L CB 0.247 42.283 42.059 -0.038 0.000 1.423 64 L HN 0.749 nan 8.230 nan 0.000 0.605 65 A N 0.407 123.195 122.820 -0.054 0.000 1.693 65 A HA -0.306 4.015 4.320 0.002 0.000 0.227 65 A C 1.609 179.163 177.584 -0.050 0.000 0.457 65 A CA 2.077 54.082 52.037 -0.053 0.000 1.106 65 A CB -1.047 17.926 19.000 -0.045 0.000 1.453 65 A HN 0.272 nan 8.150 nan 0.000 0.714 66 K N 0.088 120.462 120.400 -0.043 0.000 2.358 66 K HA 0.303 4.624 4.320 0.002 0.000 0.200 66 K C 1.763 178.340 176.600 -0.038 0.000 1.030 66 K CA 0.913 57.177 56.287 -0.038 0.000 1.097 66 K CB -0.210 32.271 32.500 -0.032 0.000 0.862 66 K HN 0.734 nan 8.250 nan 0.000 0.534 67 G N 1.722 110.496 108.800 -0.042 0.000 2.462 67 G HA2 -0.208 3.753 3.960 0.002 0.000 0.220 67 G HA3 -0.208 3.753 3.960 0.002 0.000 0.220 67 G C 1.045 175.919 174.900 -0.043 0.000 1.121 67 G CA 0.801 45.876 45.100 -0.041 0.000 0.758 67 G HN 0.219 nan 8.290 nan 0.000 0.559 68 E N -0.503 119.666 120.200 -0.051 0.000 2.753 68 E HA 0.060 4.411 4.350 0.002 0.000 0.218 68 E C 0.428 176.996 176.600 -0.053 0.000 0.956 68 E CA 0.705 57.073 56.400 -0.053 0.000 1.244 68 E CB 0.034 29.694 29.700 -0.067 0.000 1.114 68 E HN 0.419 nan 8.360 nan 0.000 0.530 69 T N 0.320 114.845 114.554 -0.049 0.000 3.177 69 T HA -0.241 4.110 4.350 0.002 0.000 0.439 69 T C 0.299 174.969 174.700 -0.051 0.000 0.771 69 T CA -0.070 62.002 62.100 -0.045 0.000 2.254 69 T CB -1.596 67.249 68.868 -0.038 0.000 1.667 69 T HN 0.185 nan 8.240 nan 0.000 0.619 70 L N 1.563 122.751 121.223 -0.058 0.000 2.825 70 L HA 0.364 4.705 4.340 0.002 0.000 0.278 70 L C 0.428 177.267 176.870 -0.051 0.000 1.125 70 L CA 1.570 56.372 54.840 -0.063 0.000 1.023 70 L CB -0.451 41.563 42.059 -0.076 0.000 1.377 70 L HN 0.881 nan 8.230 nan 0.000 0.471 71 K N 2.301 122.673 120.400 -0.047 0.000 2.597 71 K HA 0.242 4.563 4.320 0.002 0.000 0.278 71 K C -0.970 175.607 176.600 -0.038 0.000 0.984 71 K CA -0.579 55.684 56.287 -0.039 0.000 0.775 71 K CB 0.653 33.132 32.500 -0.035 0.000 1.465 71 K HN 0.529 nan 8.250 nan 0.000 0.351 72 E N 0.492 120.671 120.200 -0.035 0.000 2.812 72 E HA 0.056 4.407 4.350 0.002 0.000 0.276 72 E C 0.517 177.094 176.600 -0.039 0.000 0.946 72 E CA 1.044 57.424 56.400 -0.034 0.000 0.971 72 E CB -0.380 29.302 29.700 -0.030 0.000 0.960 72 E HN 0.783 nan 8.360 nan 0.000 0.479 73 G N 2.621 111.398 108.800 -0.039 0.000 2.180 73 G HA2 -0.289 3.672 3.960 0.002 0.000 0.263 73 G HA3 -0.289 3.672 3.960 0.002 0.000 0.263 73 G C -0.253 174.605 174.900 -0.070 0.000 0.989 73 G CA 0.472 45.543 45.100 -0.048 0.000 0.692 73 G HN 0.742 nan 8.290 nan 0.000 0.526 74 D N 0.640 121.000 120.400 -0.066 0.000 2.264 74 D HA 0.485 5.126 4.640 0.002 0.000 0.249 74 D C 0.625 176.856 176.300 -0.115 0.000 1.070 74 D CA 0.335 54.279 54.000 -0.092 0.000 0.912 74 D CB 0.949 41.706 40.800 -0.072 0.000 1.193 74 D HN 0.638 nan 8.370 nan 0.000 0.427 75 K N -0.540 119.728 120.400 -0.221 0.000 2.541 75 K HA 0.584 4.905 4.320 0.002 0.000 0.250 75 K C -0.870 175.582 176.600 -0.246 0.000 0.950 75 K CA -0.909 55.150 56.287 -0.381 0.000 0.805 75 K CB 1.816 33.677 32.500 -1.064 0.000 1.166 75 K HN 0.202 nan 8.250 nan 0.000 0.430 76 V N -0.571 119.453 119.914 0.183 0.000 3.130 76 V HA 0.724 4.845 4.120 0.002 0.000 0.310 76 V C -1.396 175.020 176.094 0.538 0.000 1.158 76 V CA -0.985 61.470 62.300 0.258 0.000 1.029 76 V CB 1.274 33.095 31.823 -0.003 0.000 1.057 76 V HN 0.886 nan 8.190 nan 0.000 0.436 77 Y N 0.259 120.764 120.300 0.342 0.000 2.605 77 Y HA 1.000 5.551 4.550 0.002 0.000 0.343 77 Y C -0.460 175.549 175.900 0.182 0.000 1.036 77 Y CA -1.437 56.827 58.100 0.273 0.000 1.065 77 Y CB 1.681 40.241 38.460 0.166 0.000 1.288 77 Y HN 1.227 nan 8.280 nan 0.000 0.481 78 A N 2.885 126.009 122.820 0.506 0.000 2.353 78 A HA 0.462 4.783 4.320 0.002 0.000 0.299 78 A C -1.517 176.259 177.584 0.320 0.000 1.089 78 A CA -0.843 51.393 52.037 0.332 0.000 0.736 78 A CB 0.937 20.073 19.000 0.226 0.000 1.195 78 A HN 0.782 nan 8.150 nan 0.000 0.447 79 N N 1.993 120.863 118.700 0.283 0.000 2.438 79 N HA 0.124 4.866 4.740 0.002 0.000 0.282 79 N C -0.897 174.685 175.510 0.120 0.000 1.037 79 N CA -0.086 53.069 53.050 0.175 0.000 0.942 79 N CB 1.056 39.642 38.487 0.165 0.000 1.136 79 N HN 0.786 nan 8.380 nan 0.000 0.481 80 N N 2.674 121.428 118.700 0.090 0.000 2.699 80 N HA 0.098 4.839 4.740 0.002 0.000 0.232 80 N C -0.248 175.291 175.510 0.048 0.000 1.027 80 N CA -0.379 52.715 53.050 0.073 0.000 0.920 80 N CB 0.248 38.782 38.487 0.077 0.000 1.148 80 N HN 0.459 nan 8.380 nan 0.000 0.509 81 R N 2.977 123.503 120.500 0.044 0.000 3.591 81 R HA -0.237 4.104 4.340 0.002 0.000 0.268 81 R C 0.958 177.268 176.300 0.018 0.000 1.102 81 R CA 1.222 57.338 56.100 0.028 0.000 0.732 81 R CB -1.919 28.393 30.300 0.020 0.000 1.117 81 R HN 0.966 nan 8.270 nan 0.000 0.472 82 G N -1.593 107.220 108.800 0.021 0.000 2.257 82 G HA2 -0.418 3.543 3.960 0.002 0.000 0.267 82 G HA3 -0.418 3.543 3.960 0.002 0.000 0.267 82 G C 0.890 175.788 174.900 -0.004 0.000 0.984 82 G CA 0.658 45.762 45.100 0.006 0.000 0.626 82 G HN 0.411 nan 8.290 nan 0.000 0.540 83 K N 0.734 121.136 120.400 0.002 0.000 2.314 83 K HA 0.272 4.593 4.320 0.002 0.000 0.198 83 K C 1.346 177.950 176.600 0.007 0.000 1.045 83 K CA 1.044 57.330 56.287 -0.003 0.000 0.988 83 K CB 0.488 32.985 32.500 -0.005 0.000 0.783 83 K HN 0.688 nan 8.250 nan 0.000 0.484 84 G N 0.951 109.763 108.800 0.020 0.000 2.642 84 G HA2 0.586 4.547 3.960 0.002 0.000 0.293 84 G HA3 0.586 4.547 3.960 0.002 0.000 0.293 84 G C -1.881 173.043 174.900 0.039 0.000 1.341 84 G CA -0.432 44.687 45.100 0.031 0.000 0.916 84 G HN 0.023 nan 8.290 nan 0.000 0.474 85 L N 0.572 121.821 121.223 0.042 0.000 2.482 85 L HA 0.841 5.182 4.340 0.002 0.000 0.263 85 L C -1.500 175.424 176.870 0.090 0.000 0.957 85 L CA -0.900 53.973 54.840 0.055 0.000 0.836 85 L CB 2.016 44.064 42.059 -0.018 0.000 1.324 85 L HN 0.646 nan 8.230 nan 0.000 0.406 86 I N 4.783 125.448 120.570 0.160 0.000 2.571 86 I HA 0.551 4.722 4.170 0.002 0.000 0.289 86 I C -1.504 174.761 176.117 0.248 0.000 1.115 86 I CA -0.555 60.847 61.300 0.171 0.000 1.045 86 I CB 1.681 39.820 38.000 0.232 0.000 1.238 86 I HN 0.728 nan 8.210 nan 0.000 0.424 87 M N 7.037 126.716 119.600 0.131 0.000 2.436 87 M HA 0.510 4.991 4.480 0.002 0.000 0.331 87 M C -1.385 175.006 176.300 0.151 0.000 1.135 87 M CA -0.445 54.995 55.300 0.233 0.000 0.987 87 M CB 2.057 34.681 32.600 0.041 0.000 1.687 87 M HN 0.382 nan 8.290 nan 0.000 0.445 88 F N 2.011 122.140 119.950 0.299 0.000 2.594 88 F HA 0.769 5.297 4.527 0.002 0.000 0.335 88 F C -0.587 175.358 175.800 0.242 0.000 1.058 88 F CA -0.998 57.144 58.000 0.236 0.000 0.981 88 F CB 1.798 40.897 39.000 0.165 0.000 1.289 88 F HN 0.393 nan 8.300 nan 0.000 0.490 89 L N 3.000 124.420 121.223 0.328 0.000 2.666 89 L HA 0.496 4.837 4.340 0.002 0.000 0.258 89 L C -1.399 175.534 176.870 0.106 0.000 0.991 89 L CA -0.232 54.707 54.840 0.164 0.000 0.916 89 L CB 0.341 42.480 42.059 0.132 0.000 1.199 89 L HN 0.372 nan 8.230 nan 0.000 0.439 90 I N 3.294 123.907 120.570 0.071 0.000 2.752 90 I HA 0.530 4.701 4.170 0.002 0.000 0.287 90 I C 1.313 177.421 176.117 -0.016 0.000 1.188 90 I CA 0.989 62.302 61.300 0.022 0.000 1.427 90 I CB 0.655 38.654 38.000 -0.002 0.000 1.365 90 I HN 0.702 nan 8.210 nan 0.000 0.585 91 G N 3.949 112.723 108.800 -0.044 0.000 2.788 91 G HA2 0.454 4.415 3.960 0.002 0.000 0.293 91 G HA3 0.454 4.415 3.960 0.002 0.000 0.293 91 G C 0.331 175.196 174.900 -0.058 0.000 1.305 91 G CA -0.682 44.386 45.100 -0.053 0.000 1.005 91 G HN 0.552 nan 8.290 nan 0.000 0.496 92 K N -0.062 120.307 120.400 -0.052 0.000 1.988 92 K HA -0.105 4.216 4.320 0.002 0.000 0.221 92 K C 0.883 177.452 176.600 -0.051 0.000 1.053 92 K CA 1.406 57.666 56.287 -0.045 0.000 0.959 92 K CB -0.296 32.180 32.500 -0.040 0.000 0.728 92 K HN 0.560 nan 8.250 nan 0.000 0.447 93 E N 1.970 122.130 120.200 -0.067 0.000 2.458 93 E HA -0.026 4.325 4.350 0.002 0.000 0.264 93 E C -2.217 174.331 176.600 -0.086 0.000 1.097 93 E CA -1.164 55.190 56.400 -0.077 0.000 0.973 93 E CB -0.073 29.559 29.700 -0.113 0.000 0.963 93 E HN 0.192 nan 8.360 nan 0.000 0.451 94 P HA 0.013 nan 4.420 nan 0.000 0.276 94 P C 0.685 177.913 177.300 -0.120 0.000 1.244 94 P CA -0.402 62.684 63.100 -0.022 0.000 0.801 94 P CB 0.793 32.572 31.700 0.133 0.000 1.006 95 L N 1.718 122.870 121.223 -0.118 0.000 2.042 95 L HA -0.213 4.128 4.340 0.002 0.000 0.210 95 L C 2.657 179.426 176.870 -0.169 0.000 1.076 95 L CA 2.229 56.907 54.840 -0.269 0.000 0.749 95 L CB -2.512 39.491 42.059 -0.094 0.000 0.893 95 L HN 0.528 nan 8.230 nan 0.000 0.432 96 Y N 1.016 121.276 120.300 -0.068 0.000 2.348 96 Y HA -0.293 4.258 4.550 0.002 0.000 0.285 96 Y C 2.304 178.201 175.900 -0.006 0.000 1.173 96 Y CA 1.819 59.918 58.100 -0.002 0.000 1.263 96 Y CB -1.128 37.331 38.460 -0.001 0.000 0.974 96 Y HN 0.128 nan 8.280 nan 0.000 0.547 97 T N -0.078 114.095 114.554 -0.636 0.000 2.643 97 T HA 0.297 4.648 4.350 0.002 0.000 0.264 97 T C 1.009 175.522 174.700 -0.312 0.000 1.045 97 T CA 1.492 63.218 62.100 -0.624 0.000 1.155 97 T CB -0.861 67.757 68.868 -0.417 0.000 0.863 97 T HN 0.715 nan 8.240 nan 0.000 0.420 98 G N -0.629 108.006 108.800 -0.274 0.000 2.323 98 G HA2 0.477 4.438 3.960 0.002 0.000 0.291 98 G HA3 0.477 4.438 3.960 0.002 0.000 0.291 98 G C -2.115 172.638 174.900 -0.245 0.000 1.278 98 G CA -0.996 44.051 45.100 -0.087 0.000 0.860 98 G HN 0.163 nan 8.290 nan 0.000 0.504 99 F N -0.598 119.331 119.950 -0.036 0.000 2.664 99 F HA 0.739 5.267 4.527 0.002 0.000 0.317 99 F C -0.127 175.647 175.800 -0.044 0.000 1.108 99 F CA -0.932 57.055 58.000 -0.023 0.000 0.957 99 F CB 2.558 41.569 39.000 0.020 0.000 1.365 99 F HN 0.051 nan 8.300 nan 0.000 0.475 100 K N 2.902 123.402 120.400 0.166 0.000 2.592 100 K HA 0.472 4.793 4.320 0.002 0.000 0.212 100 K C -1.040 175.648 176.600 0.145 0.000 1.013 100 K CA -0.013 56.297 56.287 0.039 0.000 1.034 100 K CB 1.039 33.449 32.500 -0.150 0.000 1.292 100 K HN 0.509 nan 8.250 nan 0.000 0.521 101 I N 2.739 123.424 120.570 0.192 0.000 2.499 101 I HA 0.369 4.540 4.170 0.002 0.000 0.296 101 I C 0.161 176.331 176.117 0.088 0.000 0.992 101 I CA -0.860 60.508 61.300 0.114 0.000 1.297 101 I CB 0.956 38.986 38.000 0.051 0.000 1.410 101 I HN 0.160 nan 8.210 nan 0.000 0.507 102 L N 4.717 125.927 121.223 -0.022 0.000 2.376 102 L HA 0.622 4.963 4.340 0.002 0.000 0.275 102 L C 0.028 176.806 176.870 -0.153 0.000 0.987 102 L CA -0.398 54.353 54.840 -0.148 0.000 0.828 102 L CB 1.868 43.803 42.059 -0.208 0.000 1.249 102 L HN 0.729 nan 8.230 nan 0.000 0.409 103 G N 2.155 110.847 108.800 -0.180 0.000 2.481 103 G HA2 0.885 4.846 3.960 0.002 0.000 0.315 103 G HA3 0.885 4.846 3.960 0.002 0.000 0.315 103 G C -1.419 173.405 174.900 -0.128 0.000 1.231 103 G CA -0.407 44.608 45.100 -0.141 0.000 0.968 103 G HN 0.771 nan 8.290 nan 0.000 0.482 104 A N 0.804 123.572 122.820 -0.086 0.000 2.590 104 A HA 0.667 4.988 4.320 0.002 0.000 0.296 104 A C -1.015 176.545 177.584 -0.039 0.000 1.050 104 A CA -0.828 51.160 52.037 -0.082 0.000 0.697 104 A CB 0.778 19.715 19.000 -0.105 0.000 1.277 104 A HN 1.713 nan 8.150 nan 0.000 0.411 105 H N -0.333 118.714 119.070 -0.037 0.000 2.467 105 H HA 0.694 5.252 4.556 0.002 0.000 0.331 105 H C 0.471 175.786 175.328 -0.022 0.000 1.120 105 H CA -0.333 55.698 56.048 -0.029 0.000 1.270 105 H CB 0.627 30.374 29.762 -0.025 0.000 1.466 105 H HN 0.669 nan 8.280 nan 0.000 0.504 106 I N -1.122 119.488 120.570 0.066 0.000 3.860 106 I HA 0.142 4.313 4.170 0.002 0.000 0.319 106 I C -0.305 175.857 176.117 0.076 0.000 1.279 106 I CA -0.504 60.799 61.300 0.005 0.000 1.220 106 I CB -0.102 37.887 38.000 -0.019 0.000 1.027 106 I HN 0.490 nan 8.210 nan 0.000 0.428 107 D N 1.663 122.187 120.400 0.208 0.000 2.329 107 D HA 0.383 5.024 4.640 0.002 0.000 0.246 107 D C -0.402 176.027 176.300 0.215 0.000 1.111 107 D CA -0.182 53.934 54.000 0.193 0.000 0.941 107 D CB 1.711 42.639 40.800 0.213 0.000 1.169 107 D HN 0.070 nan 8.370 nan 0.000 0.441 108 S N -0.092 115.705 115.700 0.162 0.000 2.541 108 S HA 0.463 4.935 4.470 0.002 0.000 0.271 108 S C -2.761 171.909 174.600 0.115 0.000 1.133 108 S CA -1.069 57.161 58.200 0.049 0.000 0.876 108 S CB 2.105 65.211 63.200 -0.157 0.000 1.105 108 S HN 0.463 nan 8.310 nan 0.000 0.470 109 P HA 0.265 nan 4.420 nan 0.000 0.265 109 P C -0.737 176.680 177.300 0.195 0.000 1.187 109 P CA 0.029 63.084 63.100 -0.074 0.000 0.766 109 P CB 0.202 31.701 31.700 -0.335 0.000 0.820 110 R N 1.339 121.882 120.500 0.071 0.000 2.780 110 R HA 0.561 4.902 4.340 0.002 0.000 0.280 110 R C -1.168 175.000 176.300 -0.220 0.000 1.016 110 R CA -0.987 55.061 56.100 -0.087 0.000 0.854 110 R CB -0.094 30.336 30.300 0.216 0.000 1.293 110 R HN 0.188 nan 8.270 nan 0.000 0.483 111 L N 0.644 121.707 121.223 -0.266 0.000 2.375 111 L HA 0.732 5.073 4.340 0.002 0.000 0.268 111 L C -0.844 176.013 176.870 -0.022 0.000 1.058 111 L CA -0.770 54.000 54.840 -0.117 0.000 0.803 111 L CB 1.343 43.350 42.059 -0.086 0.000 1.212 111 L HN 0.873 nan 8.230 nan 0.000 0.451 112 D N 0.861 121.263 120.400 0.004 0.000 2.804 112 D HA 0.246 4.887 4.640 0.002 0.000 0.209 112 D C -0.678 175.616 176.300 -0.011 0.000 1.314 112 D CA -0.621 53.368 54.000 -0.018 0.000 0.894 112 D CB 0.537 41.300 40.800 -0.060 0.000 1.615 112 D HN 0.298 nan 8.370 nan 0.000 0.571 113 L N 1.284 122.486 121.223 -0.034 0.000 2.667 113 L HA -0.082 4.259 4.340 0.002 0.000 0.296 113 L C 1.473 178.315 176.870 -0.047 0.000 1.252 113 L CA 0.389 55.196 54.840 -0.056 0.000 0.891 113 L CB -0.073 41.922 42.059 -0.106 0.000 1.141 113 L HN 0.290 nan 8.230 nan 0.000 0.501 114 K N 2.096 122.470 120.400 -0.043 0.000 2.462 114 K HA 0.035 4.356 4.320 0.002 0.000 0.257 114 K C 1.109 177.680 176.600 -0.048 0.000 1.062 114 K CA -0.599 55.664 56.287 -0.039 0.000 0.923 114 K CB 0.242 32.732 32.500 -0.018 0.000 1.210 114 K HN 0.555 nan 8.250 nan 0.000 0.502 115 Q N 0.646 120.425 119.800 -0.035 0.000 2.230 115 Q HA -0.052 4.289 4.340 0.002 0.000 0.202 115 Q C -0.061 175.946 176.000 0.011 0.000 0.963 115 Q CA 1.099 56.900 55.803 -0.004 0.000 0.866 115 Q CB 0.102 28.835 28.738 -0.009 0.000 0.931 115 Q HN 0.421 nan 8.270 nan 0.000 0.452 116 N N 0.430 119.112 118.700 -0.031 0.000 2.723 116 N HA 0.131 4.872 4.740 0.002 0.000 0.290 116 N C -2.051 173.401 175.510 -0.096 0.000 1.882 116 N CA -0.784 52.242 53.050 -0.041 0.000 0.851 116 N CB 1.242 39.728 38.487 -0.002 0.000 1.234 116 N HN 0.092 nan 8.380 nan 0.000 0.491 117 P HA -0.102 nan 4.420 nan 0.000 0.217 117 P C 0.659 177.875 177.300 -0.140 0.000 1.150 117 P CA 0.395 63.372 63.100 -0.205 0.000 0.832 117 P CB 0.756 32.237 31.700 -0.366 0.000 0.787 118 L N 1.404 122.446 121.223 -0.301 0.000 2.361 118 L HA 0.234 4.575 4.340 0.002 0.000 0.278 118 L C -0.332 176.566 176.870 0.047 0.000 1.113 118 L CA -0.574 54.169 54.840 -0.162 0.000 0.849 118 L CB -0.765 41.197 42.059 -0.162 0.000 1.155 118 L HN 0.065 nan 8.230 nan 0.000 0.452 119 Y N 2.103 122.369 120.300 -0.057 0.000 2.638 119 Y HA 0.625 5.176 4.550 0.002 0.000 0.335 119 Y C -1.348 174.550 175.900 -0.003 0.000 1.155 119 Y CA -1.237 56.850 58.100 -0.022 0.000 1.046 119 Y CB 1.063 39.506 38.460 -0.028 0.000 1.303 119 Y HN 0.611 nan 8.280 nan 0.000 0.460 120 E N 2.265 122.497 120.200 0.054 0.000 2.185 120 E HA 0.209 4.560 4.350 0.002 0.000 0.261 120 E C -1.993 174.673 176.600 0.109 0.000 0.879 120 E CA -0.620 55.761 56.400 -0.033 0.000 0.756 120 E CB 1.223 30.931 29.700 0.013 0.000 1.152 120 E HN 0.766 nan 8.360 nan 0.000 0.416 121 D N 3.716 124.159 120.400 0.071 0.000 2.481 121 D HA 0.145 4.786 4.640 0.002 0.000 0.246 121 D C -1.120 175.221 176.300 0.068 0.000 1.109 121 D CA -0.205 53.882 54.000 0.145 0.000 0.845 121 D CB 1.220 42.191 40.800 0.285 0.000 1.160 121 D HN 0.530 nan 8.370 nan 0.000 0.534 122 T N 4.685 119.273 114.554 0.057 0.000 2.851 122 T HA -0.165 4.186 4.350 0.002 0.000 0.470 122 T C 0.334 175.049 174.700 0.024 0.000 0.782 122 T CA 0.819 62.941 62.100 0.037 0.000 2.467 122 T CB -0.768 68.122 68.868 0.037 0.000 1.668 122 T HN 0.762 nan 8.240 nan 0.000 0.572 123 D N -1.379 119.033 120.400 0.021 0.000 4.508 123 D HA -0.265 4.376 4.640 0.002 0.000 0.178 123 D C 1.090 177.393 176.300 0.004 0.000 0.644 123 D CA 1.826 55.835 54.000 0.015 0.000 1.244 123 D CB -1.338 39.470 40.800 0.013 0.000 0.727 123 D HN 0.856 nan 8.370 nan 0.000 0.495 124 L N 0.070 121.291 121.223 -0.003 0.000 2.517 124 L HA 0.376 4.717 4.340 0.002 0.000 0.294 124 L C 0.463 177.296 176.870 -0.061 0.000 1.264 124 L CA 0.261 55.089 54.840 -0.020 0.000 0.839 124 L CB -0.033 42.017 42.059 -0.016 0.000 1.098 124 L HN 0.412 nan 8.230 nan 0.000 0.525 125 A N 2.890 125.658 122.820 -0.088 0.000 2.304 125 A HA 0.744 5.065 4.320 0.002 0.000 0.314 125 A C -0.236 177.188 177.584 -0.267 0.000 1.187 125 A CA -0.707 51.217 52.037 -0.188 0.000 0.810 125 A CB 1.235 20.165 19.000 -0.118 0.000 1.183 125 A HN 0.756 nan 8.150 nan 0.000 0.487 126 M N 0.877 120.137 119.600 -0.567 0.000 2.310 126 M HA 0.649 5.130 4.480 0.002 0.000 0.241 126 M C -0.802 175.213 176.300 -0.474 0.000 1.162 126 M CA -0.519 54.477 55.300 -0.507 0.000 0.958 126 M CB 0.638 32.933 32.600 -0.508 0.000 1.348 126 M HN 0.503 nan 8.290 nan 0.000 0.541 127 L N 1.084 122.189 121.223 -0.196 0.000 2.555 127 L HA 0.347 4.689 4.340 0.002 0.000 0.264 127 L C -1.007 175.907 176.870 0.074 0.000 0.972 127 L CA -0.299 54.492 54.840 -0.082 0.000 0.876 127 L CB 1.360 43.341 42.059 -0.131 0.000 1.216 127 L HN 0.500 nan 8.230 nan 0.000 0.415 128 E N 1.865 122.171 120.200 0.176 0.000 2.437 128 E HA 0.326 4.677 4.350 0.002 0.000 0.263 128 E C 0.119 176.747 176.600 0.046 0.000 1.030 128 E CA 0.299 56.774 56.400 0.124 0.000 0.934 128 E CB 0.759 30.494 29.700 0.059 0.000 0.943 128 E HN 0.665 nan 8.360 nan 0.000 0.444 129 T N -0.910 113.682 114.554 0.063 0.000 2.716 129 T HA 0.453 4.804 4.350 0.002 0.000 0.286 129 T C -0.586 174.196 174.700 0.136 0.000 1.052 129 T CA -0.810 61.332 62.100 0.071 0.000 1.024 129 T CB 2.093 70.999 68.868 0.063 0.000 1.349 129 T HN 0.526 nan 8.240 nan 0.000 0.525 130 H N 1.001 120.086 119.070 0.025 0.000 3.225 130 H HA 0.189 4.746 4.556 0.002 0.000 0.338 130 H C -1.342 173.989 175.328 0.004 0.000 1.433 130 H CA -0.832 55.232 56.048 0.028 0.000 1.648 130 H CB 0.050 29.789 29.762 -0.038 0.000 2.064 130 H HN 0.821 nan 8.280 nan 0.000 0.587 131 Y N 3.423 123.708 120.300 -0.025 0.000 2.890 131 Y HA 0.234 4.786 4.550 0.002 0.000 0.341 131 Y C -1.108 174.847 175.900 0.092 0.000 1.269 131 Y CA -0.248 57.819 58.100 -0.055 0.000 1.517 131 Y CB -0.007 38.352 38.460 -0.168 0.000 1.314 131 Y HN 0.473 nan 8.280 nan 0.000 0.622 132 Y N 2.890 123.094 120.300 -0.160 0.000 2.425 132 Y HA 0.571 5.122 4.550 0.002 0.000 0.344 132 Y C 0.610 176.418 175.900 -0.154 0.000 0.969 132 Y CA -0.697 57.287 58.100 -0.193 0.000 1.052 132 Y CB 1.946 40.328 38.460 -0.130 0.000 1.215 132 Y HN 1.139 nan 8.280 nan 0.000 0.451 133 G N 2.303 110.566 108.800 -0.894 0.000 2.234 133 G HA2 0.020 3.981 3.960 0.002 0.000 0.235 133 G HA3 0.020 3.981 3.960 0.002 0.000 0.235 133 G C 0.702 175.376 174.900 -0.377 0.000 0.997 133 G CA 0.170 44.781 45.100 -0.814 0.000 0.623 133 G HN 2.181 nan 8.290 nan 0.000 0.514 134 G N -0.332 108.380 108.800 -0.146 0.000 2.643 134 G HA2 0.103 4.064 3.960 0.002 0.000 0.280 134 G HA3 0.103 4.064 3.960 0.002 0.000 0.280 134 G C 0.623 175.492 174.900 -0.052 0.000 1.120 134 G CA 0.385 45.499 45.100 0.025 0.000 1.165 134 G HN 1.917 nan 8.290 nan 0.000 0.540 135 I N -1.892 118.586 120.570 -0.154 0.000 3.428 135 I HA 0.365 4.536 4.170 0.002 0.000 0.286 135 I C 2.061 177.970 176.117 -0.347 0.000 1.287 135 I CA 0.365 61.536 61.300 -0.214 0.000 1.396 135 I CB -0.198 37.540 38.000 -0.437 0.000 1.062 135 I HN 0.260 nan 8.210 nan 0.000 0.471 136 K N 1.467 121.553 120.400 -0.523 0.000 4.460 136 K HA -0.309 4.012 4.320 0.002 0.000 0.286 136 K C 0.535 176.739 176.600 -0.660 0.000 0.773 136 K CA 2.368 58.307 56.287 -0.580 0.000 1.065 136 K CB -1.309 31.069 32.500 -0.203 0.000 1.517 136 K HN 0.575 nan 8.250 nan 0.000 0.679 137 K N 1.146 121.347 120.400 -0.332 0.000 2.167 137 K HA 0.026 4.347 4.320 0.002 0.000 0.275 137 K C -0.232 176.294 176.600 -0.124 0.000 1.103 137 K CA 0.025 56.229 56.287 -0.139 0.000 0.963 137 K CB -0.145 32.342 32.500 -0.022 0.000 1.243 137 K HN 0.229 nan 8.250 nan 0.000 0.407 138 Y N 1.224 121.509 120.300 -0.026 0.000 2.497 138 Y HA -0.046 4.504 4.550 0.001 0.000 0.345 138 Y C 0.566 176.544 175.900 0.130 0.000 1.204 138 Y CA -0.065 58.030 58.100 -0.008 0.000 1.265 138 Y CB -0.188 38.201 38.460 -0.118 0.000 1.121 138 Y HN 0.408 nan 8.280 nan 0.000 0.493 139 Q N -0.893 119.064 119.800 0.262 0.000 3.179 139 Q HA 0.024 4.365 4.340 0.002 0.000 0.328 139 Q C -0.219 175.929 176.000 0.246 0.000 1.336 139 Q CA 0.171 56.097 55.803 0.205 0.000 0.939 139 Q CB -0.650 28.160 28.738 0.120 0.000 1.658 139 Q HN 0.539 nan 8.270 nan 0.000 0.486 140 W N -0.513 120.828 121.300 0.069 0.000 2.991 140 W HA 0.197 4.857 4.660 0.001 0.000 0.391 140 W C 0.761 177.325 176.519 0.075 0.000 1.054 140 W CA -0.344 57.043 57.345 0.070 0.000 1.856 140 W CB 0.405 29.902 29.460 0.060 0.000 1.132 140 W HN 0.177 nan 8.180 nan 0.000 0.601 141 V N -2.211 117.847 119.914 0.240 0.000 4.510 141 V HA 0.022 4.143 4.120 0.002 0.000 0.153 141 V C 1.870 178.035 176.094 0.117 0.000 1.194 141 V CA 1.335 63.736 62.300 0.168 0.000 1.217 141 V CB -1.561 30.337 31.823 0.125 0.000 1.157 141 V HN 0.047 nan 8.190 nan 0.000 0.363 142 T N 2.104 116.709 114.554 0.085 0.000 2.850 142 T HA -0.253 4.098 4.350 0.002 0.000 0.232 142 T C 0.869 175.605 174.700 0.059 0.000 1.186 142 T CA 2.558 64.695 62.100 0.062 0.000 1.104 142 T CB -1.232 67.662 68.868 0.044 0.000 0.792 142 T HN 0.920 nan 8.240 nan 0.000 0.505 143 L N 1.883 123.140 121.223 0.057 0.000 2.506 143 L HA 0.305 4.646 4.340 0.002 0.000 0.281 143 L C -2.777 174.139 176.870 0.076 0.000 1.228 143 L CA -1.775 53.102 54.840 0.061 0.000 0.850 143 L CB -1.117 40.986 42.059 0.074 0.000 1.110 143 L HN -0.027 nan 8.230 nan 0.000 0.496 144 P HA 0.277 nan 4.420 nan 0.000 0.267 144 P C -0.717 176.644 177.300 0.103 0.000 1.205 144 P CA -0.035 63.119 63.100 0.090 0.000 0.765 144 P CB 0.743 32.492 31.700 0.080 0.000 0.828 145 L N 2.807 124.113 121.223 0.139 0.000 2.319 145 L HA 0.800 5.141 4.340 0.002 0.000 0.267 145 L C 0.218 177.230 176.870 0.237 0.000 1.011 145 L CA -0.774 54.158 54.840 0.154 0.000 0.818 145 L CB 1.427 43.602 42.059 0.194 0.000 1.316 145 L HN 0.343 nan 8.230 nan 0.000 0.432 146 A N 2.171 125.105 122.820 0.190 0.000 2.413 146 A HA 0.875 5.196 4.320 0.002 0.000 0.307 146 A C -0.904 176.811 177.584 0.218 0.000 1.087 146 A CA -0.488 51.702 52.037 0.254 0.000 0.750 146 A CB 0.998 20.140 19.000 0.237 0.000 1.296 146 A HN 0.564 nan 8.150 nan 0.000 0.423 147 I N 1.642 122.297 120.570 0.142 0.000 2.359 147 I HA 0.469 4.640 4.170 0.002 0.000 0.294 147 I C -0.007 176.145 176.117 0.058 0.000 0.987 147 I CA -0.316 61.010 61.300 0.042 0.000 1.225 147 I CB 1.348 39.240 38.000 -0.179 0.000 1.366 147 I HN 0.780 nan 8.210 nan 0.000 0.466 148 H N 2.632 121.675 119.070 -0.045 0.000 3.436 148 H HA 0.864 5.422 4.556 0.002 0.000 0.312 148 H C 0.393 175.692 175.328 -0.049 0.000 1.675 148 H CA 0.051 56.080 56.048 -0.032 0.000 1.361 148 H CB 1.064 30.811 29.762 -0.024 0.000 1.731 148 H HN 0.795 nan 8.280 nan 0.000 0.732 149 G N -0.965 107.901 108.800 0.110 0.000 2.548 149 G HA2 0.117 4.079 3.960 0.002 0.000 0.208 149 G HA3 0.117 4.079 3.960 0.002 0.000 0.208 149 G C -1.331 173.556 174.900 -0.022 0.000 1.308 149 G CA -0.267 44.844 45.100 0.020 0.000 0.924 149 G HN 0.955 nan 8.290 nan 0.000 0.540 150 V N -0.297 119.590 119.914 -0.046 0.000 3.087 150 V HA 0.786 4.908 4.120 0.002 0.000 0.306 150 V C -0.726 175.314 176.094 -0.091 0.000 1.187 150 V CA -0.803 61.457 62.300 -0.067 0.000 0.999 150 V CB 1.864 33.661 31.823 -0.042 0.000 1.049 150 V HN 1.065 nan 8.190 nan 0.000 0.431 151 I N 5.055 125.548 120.570 -0.128 0.000 2.509 151 I HA 0.566 4.737 4.170 0.002 0.000 0.293 151 I C -0.825 175.224 176.117 -0.113 0.000 1.020 151 I CA -1.071 60.138 61.300 -0.151 0.000 1.088 151 I CB 2.120 39.961 38.000 -0.265 0.000 1.267 151 I HN 0.320 nan 8.210 nan 0.000 0.430 152 V N 6.151 126.009 119.914 -0.094 0.000 2.347 152 V HA 0.298 4.419 4.120 0.002 0.000 0.280 152 V C 0.330 176.382 176.094 -0.070 0.000 1.021 152 V CA -0.991 61.269 62.300 -0.067 0.000 0.847 152 V CB 1.188 32.983 31.823 -0.047 0.000 0.990 152 V HN 0.600 nan 8.190 nan 0.000 0.444 153 K N 3.125 123.489 120.400 -0.060 0.000 2.336 153 K HA 0.102 4.423 4.320 0.002 0.000 0.262 153 K C 1.266 177.842 176.600 -0.039 0.000 0.992 153 K CA -0.192 56.062 56.287 -0.054 0.000 0.927 153 K CB 0.956 33.433 32.500 -0.038 0.000 0.956 153 K HN 0.532 nan 8.250 nan 0.000 0.495 154 K N 1.452 121.831 120.400 -0.034 0.000 2.152 154 K HA -0.192 4.129 4.320 0.002 0.000 0.206 154 K C 0.951 177.541 176.600 -0.018 0.000 1.048 154 K CA 2.091 58.363 56.287 -0.024 0.000 0.933 154 K CB 0.020 32.509 32.500 -0.019 0.000 0.721 154 K HN 0.597 nan 8.250 nan 0.000 0.447 155 D N -1.532 118.858 120.400 -0.017 0.000 2.348 155 D HA -0.035 4.606 4.640 0.002 0.000 0.216 155 D C 1.138 177.431 176.300 -0.012 0.000 0.970 155 D CA 1.105 55.098 54.000 -0.012 0.000 0.889 155 D CB 0.065 40.858 40.800 -0.010 0.000 0.912 155 D HN 0.395 nan 8.370 nan 0.000 0.524 156 G N -0.974 107.816 108.800 -0.016 0.000 2.184 156 G HA2 -0.222 3.739 3.960 0.002 0.000 0.206 156 G HA3 -0.222 3.739 3.960 0.002 0.000 0.206 156 G C 0.266 175.157 174.900 -0.014 0.000 0.995 156 G CA 0.080 45.171 45.100 -0.014 0.000 0.651 156 G HN 0.415 nan 8.290 nan 0.000 0.511 157 T N 1.645 116.190 114.554 -0.015 0.000 2.817 157 T HA 0.456 4.807 4.350 0.002 0.000 0.295 157 T C 0.760 175.450 174.700 -0.017 0.000 0.958 157 T CA 0.343 62.436 62.100 -0.011 0.000 1.157 157 T CB 1.075 69.938 68.868 -0.008 0.000 0.898 157 T HN 0.293 nan 8.240 nan 0.000 0.536 158 I N 4.659 125.222 120.570 -0.011 0.000 2.312 158 I HA 0.259 4.430 4.170 0.002 0.000 0.291 158 I C 0.393 176.506 176.117 -0.007 0.000 1.031 158 I CA -0.702 60.589 61.300 -0.016 0.000 1.293 158 I CB 0.865 38.858 38.000 -0.011 0.000 1.403 158 I HN 0.387 nan 8.210 nan 0.000 0.484 159 V N 4.480 124.383 119.914 -0.018 0.000 2.483 159 V HA 0.537 4.658 4.120 0.002 0.000 0.295 159 V C -0.244 175.846 176.094 -0.006 0.000 1.035 159 V CA -0.735 61.573 62.300 0.014 0.000 0.896 159 V CB 1.520 33.361 31.823 0.031 0.000 0.986 159 V HN 0.577 nan 8.190 nan 0.000 0.447 160 N N 3.249 121.974 118.700 0.041 0.000 2.456 160 N HA 0.599 5.340 4.740 0.002 0.000 0.288 160 N C -0.800 174.744 175.510 0.056 0.000 1.059 160 N CA -0.287 52.777 53.050 0.023 0.000 0.946 160 N CB 2.081 40.585 38.487 0.028 0.000 1.150 160 N HN 0.663 nan 8.380 nan 0.000 0.479 161 V N 1.005 120.904 119.914 -0.025 0.000 2.495 161 V HA 0.437 4.558 4.120 0.002 0.000 0.298 161 V C -0.204 175.846 176.094 -0.074 0.000 1.031 161 V CA -0.689 61.593 62.300 -0.031 0.000 0.871 161 V CB 1.782 33.493 31.823 -0.187 0.000 0.988 161 V HN 0.844 nan 8.190 nan 0.000 0.432 162 C N 5.840 125.098 119.300 -0.070 0.000 3.309 162 C HA 0.589 5.050 4.460 0.002 0.000 0.335 162 C C -0.845 174.071 174.990 -0.124 0.000 1.018 162 C CA -0.216 58.644 59.018 -0.264 0.000 1.326 162 C CB -0.388 27.195 27.740 -0.262 0.000 1.752 162 C HN 0.684 nan 8.230 nan 0.000 0.567 163 V N 4.324 124.206 119.914 -0.054 0.000 2.513 163 V HA 0.871 4.993 4.120 0.002 0.000 0.299 163 V C 1.120 177.310 176.094 0.160 0.000 1.035 163 V CA 0.838 63.201 62.300 0.106 0.000 0.889 163 V CB 1.485 33.464 31.823 0.260 0.000 0.988 163 V HN 1.248 nan 8.190 nan 0.000 0.440 164 G N 3.012 111.894 108.800 0.137 0.000 2.179 164 G HA2 -0.167 3.794 3.960 0.002 0.000 0.220 164 G HA3 -0.167 3.794 3.960 0.002 0.000 0.220 164 G C 0.549 175.505 174.900 0.092 0.000 0.990 164 G CA 0.240 45.420 45.100 0.133 0.000 0.646 164 G HN 0.587 nan 8.290 nan 0.000 0.517 165 E N 0.701 120.936 120.200 0.059 0.000 2.099 165 E HA 0.074 4.425 4.350 0.002 0.000 0.191 165 E C 0.700 177.326 176.600 0.042 0.000 0.962 165 E CA 0.237 56.672 56.400 0.059 0.000 0.826 165 E CB -0.067 29.659 29.700 0.043 0.000 0.788 165 E HN 0.542 nan 8.360 nan 0.000 0.461 166 D N 2.070 122.485 120.400 0.026 0.000 2.399 166 D HA -0.036 4.605 4.640 0.002 0.000 0.241 166 D C 0.490 176.803 176.300 0.022 0.000 1.133 166 D CA 0.150 54.162 54.000 0.021 0.000 0.890 166 D CB 0.763 41.571 40.800 0.012 0.000 1.201 166 D HN -0.024 nan 8.370 nan 0.000 0.432 167 D N 0.956 121.368 120.400 0.021 0.000 2.389 167 D HA -0.111 4.530 4.640 0.002 0.000 0.221 167 D C 0.720 177.025 176.300 0.008 0.000 0.974 167 D CA 0.776 54.787 54.000 0.018 0.000 0.923 167 D CB 0.262 41.073 40.800 0.019 0.000 0.892 167 D HN 0.314 nan 8.370 nan 0.000 0.518 168 N N 0.512 119.215 118.700 0.006 0.000 2.184 168 N HA -0.005 4.736 4.740 0.002 0.000 0.206 168 N C -0.154 175.353 175.510 -0.005 0.000 1.151 168 N CA -0.054 52.995 53.050 -0.002 0.000 0.878 168 N CB 1.063 39.549 38.487 -0.002 0.000 1.014 168 N HN 0.113 nan 8.380 nan 0.000 0.512 169 D N 2.170 122.572 120.400 0.002 0.000 2.304 169 D HA 0.219 4.860 4.640 0.002 0.000 0.247 169 D C -1.796 174.490 176.300 -0.023 0.000 1.089 169 D CA -0.959 53.045 54.000 0.006 0.000 0.910 169 D CB 1.440 42.260 40.800 0.032 0.000 1.199 169 D HN 0.099 nan 8.370 nan 0.000 0.426 170 P HA 0.127 nan 4.420 nan 0.000 0.274 170 P C -0.367 176.783 177.300 -0.250 0.000 1.256 170 P CA -0.412 62.584 63.100 -0.173 0.000 0.795 170 P CB 0.915 32.479 31.700 -0.226 0.000 1.038 171 V N -2.889 116.795 119.914 -0.383 0.000 3.181 171 V HA 0.753 4.874 4.120 0.002 0.000 0.314 171 V C -0.609 175.060 176.094 -0.709 0.000 1.173 171 V CA -0.788 61.322 62.300 -0.315 0.000 1.052 171 V CB 1.306 33.080 31.823 -0.081 0.000 1.123 171 V HN 0.390 nan 8.190 nan 0.000 0.454 172 F N -0.935 119.040 119.950 0.040 0.000 2.675 172 F HA 1.017 5.544 4.527 0.001 0.000 0.324 172 F C 0.598 176.428 175.800 0.051 0.000 1.106 172 F CA 0.020 58.045 58.000 0.041 0.000 0.970 172 F CB 2.153 41.179 39.000 0.043 0.000 1.385 172 F HN 1.089 nan 8.300 nan 0.000 0.489 173 G N -0.377 108.578 108.800 0.259 0.000 2.356 173 G HA2 0.499 4.460 3.960 0.002 0.000 0.294 173 G HA3 0.499 4.460 3.960 0.002 0.000 0.294 173 G C -2.558 172.433 174.900 0.152 0.000 1.423 173 G CA -0.723 44.484 45.100 0.179 0.000 0.806 173 G HN 0.497 nan 8.290 nan 0.000 0.527 174 V N 1.250 121.250 119.914 0.143 0.000 2.435 174 V HA 0.635 4.756 4.120 0.002 0.000 0.290 174 V C 0.869 177.020 176.094 0.096 0.000 1.030 174 V CA -0.198 62.176 62.300 0.123 0.000 0.881 174 V CB 1.227 33.136 31.823 0.144 0.000 0.983 174 V HN 1.157 nan 8.190 nan 0.000 0.445 175 S N 2.833 118.579 115.700 0.076 0.000 2.645 175 S HA 0.656 5.127 4.470 0.002 0.000 0.266 175 S C -0.716 173.916 174.600 0.053 0.000 1.258 175 S CA -0.560 57.676 58.200 0.059 0.000 0.990 175 S CB 1.701 64.930 63.200 0.050 0.000 0.967 175 S HN 0.815 nan 8.310 nan 0.000 0.556 176 D N -0.442 119.984 120.400 0.043 0.000 2.977 176 D HA 0.332 4.973 4.640 0.002 0.000 0.220 176 D C -0.330 175.987 176.300 0.027 0.000 1.267 176 D CA -0.633 53.388 54.000 0.035 0.000 0.884 176 D CB 0.898 41.721 40.800 0.038 0.000 1.667 176 D HN 0.657 nan 8.370 nan 0.000 0.536 177 I N 2.434 123.017 120.570 0.023 0.000 3.017 177 I HA -0.019 4.152 4.170 0.002 0.000 0.310 177 I C 1.042 177.170 176.117 0.017 0.000 1.220 177 I CA -0.158 61.156 61.300 0.023 0.000 1.450 177 I CB -0.168 37.843 38.000 0.019 0.000 1.317 177 I HN 0.337 nan 8.210 nan 0.000 0.570 178 L N 4.980 126.221 121.223 0.029 0.000 2.467 178 L HA 0.188 4.529 4.340 0.002 0.000 0.270 178 L C 1.489 178.337 176.870 -0.037 0.000 1.205 178 L CA -0.886 53.963 54.840 0.014 0.000 0.828 178 L CB 0.698 42.815 42.059 0.097 0.000 1.101 178 L HN 0.667 nan 8.230 nan 0.000 0.479 179 V N -0.981 118.845 119.914 -0.146 0.000 2.568 179 V HA -0.259 3.862 4.120 0.002 0.000 0.253 179 V C 2.250 178.253 176.094 -0.152 0.000 1.072 179 V CA 1.727 63.924 62.300 -0.171 0.000 1.084 179 V CB -1.484 30.197 31.823 -0.236 0.000 0.676 179 V HN 0.974 nan 8.190 nan 0.000 0.469 180 H N 0.335 119.410 119.070 0.009 0.000 2.422 180 H HA 0.007 4.564 4.556 0.002 0.000 0.298 180 H C 1.548 176.880 175.328 0.007 0.000 1.098 180 H CA 2.030 58.082 56.048 0.007 0.000 1.315 180 H CB 0.083 29.849 29.762 0.007 0.000 1.382 180 H HN 0.462 nan 8.280 nan 0.000 0.523 181 L N -0.540 120.748 121.223 0.108 0.000 3.069 181 L HA 0.305 4.646 4.340 0.002 0.000 0.271 181 L C 1.777 178.667 176.870 0.033 0.000 1.201 181 L CA 0.168 55.047 54.840 0.065 0.000 1.015 181 L CB 0.429 42.525 42.059 0.062 0.000 1.371 181 L HN 0.040 nan 8.230 nan 0.000 0.574 182 A N -1.261 121.569 122.820 0.017 0.000 2.259 182 A HA 0.025 4.346 4.320 0.002 0.000 0.208 182 A C 2.281 179.867 177.584 0.004 0.000 1.201 182 A CA 0.987 53.027 52.037 0.005 0.000 0.824 182 A CB -0.259 18.735 19.000 -0.008 0.000 0.838 182 A HN 0.294 nan 8.150 nan 0.000 0.485 183 S N 0.380 116.086 115.700 0.010 0.000 2.368 183 S HA -0.277 4.194 4.470 0.002 0.000 0.226 183 S C 1.817 176.421 174.600 0.007 0.000 1.044 183 S CA 2.094 60.300 58.200 0.009 0.000 1.062 183 S CB -0.293 62.916 63.200 0.016 0.000 0.931 183 S HN 0.704 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 -0.081 4.270 4.350 0.002 0.000 0.198 184 E C 1.094 177.695 176.600 0.001 0.000 1.007 184 E CA 0.389 56.792 56.400 0.004 0.000 0.845 184 E CB 0.021 29.724 29.700 0.005 0.000 0.766 184 E HN 0.603 nan 8.360 nan 0.000 0.507 185 Q N 1.103 120.904 119.800 0.001 0.000 2.681 185 Q HA 0.124 4.465 4.340 0.002 0.000 0.222 185 Q C 0.533 176.532 176.000 -0.001 0.000 1.258 185 Q CA -0.214 55.588 55.803 -0.002 0.000 1.014 185 Q CB 0.183 28.920 28.738 -0.002 0.000 1.384 185 Q HN 0.394 nan 8.270 nan 0.000 0.570 186 L N -0.038 121.185 121.223 -0.000 0.000 2.953 186 L HA 0.533 4.874 4.340 0.002 0.000 0.258 186 L C 0.268 177.139 176.870 0.002 0.000 1.100 186 L CA -0.420 54.421 54.840 0.002 0.000 0.971 186 L CB 0.210 42.271 42.059 0.003 0.000 1.474 186 L HN 0.197 nan 8.230 nan 0.000 0.540 187 E N 3.105 123.305 120.200 -0.001 0.000 2.465 187 E HA 0.066 4.417 4.350 0.002 0.000 0.260 187 E C -0.502 176.098 176.600 -0.001 0.000 0.980 187 E CA 0.306 56.706 56.400 -0.001 0.000 0.927 187 E CB 0.265 29.962 29.700 -0.004 0.000 0.934 187 E HN 0.108 nan 8.360 nan 0.000 0.459 188 K N 3.521 123.922 120.400 0.002 0.000 5.135 188 K HA -0.279 4.043 4.320 0.002 0.000 0.556 188 K C 0.555 177.159 176.600 0.007 0.000 1.469 188 K CA 1.075 57.364 56.287 0.004 0.000 1.255 188 K CB -0.311 32.190 32.500 0.002 0.000 1.862 188 K HN 0.757 nan 8.250 nan 0.000 0.289 189 K N 2.327 122.734 120.400 0.012 0.000 2.209 189 K HA -0.135 4.187 4.320 0.002 0.000 0.204 189 K C 1.959 178.574 176.600 0.025 0.000 1.048 189 K CA 1.438 57.735 56.287 0.018 0.000 0.940 189 K CB -0.054 32.457 32.500 0.018 0.000 0.729 189 K HN 0.610 nan 8.250 nan 0.000 0.451 190 A N 0.258 123.090 122.820 0.020 0.000 1.985 190 A HA -0.162 4.159 4.320 0.002 0.000 0.223 190 A C 0.679 178.293 177.584 0.051 0.000 1.189 190 A CA 2.011 54.064 52.037 0.028 0.000 0.658 190 A CB -0.242 18.769 19.000 0.018 0.000 0.820 190 A HN 0.290 nan 8.150 nan 0.000 0.464 191 S N -3.091 112.626 115.700 0.029 0.000 2.354 191 S HA 0.366 4.837 4.470 0.002 0.000 0.306 191 S C -0.346 174.230 174.600 -0.039 0.000 0.900 191 S CA -0.332 57.871 58.200 0.005 0.000 0.921 191 S CB 0.932 64.126 63.200 -0.011 0.000 1.209 191 S HN 0.367 nan 8.310 nan 0.000 0.433 192 K N 2.073 122.448 120.400 -0.043 0.000 2.562 192 K HA 0.501 4.823 4.320 0.002 0.000 0.201 192 K C -1.062 175.497 176.600 -0.069 0.000 1.131 192 K CA 0.286 56.544 56.287 -0.048 0.000 1.059 192 K CB 1.049 33.537 32.500 -0.020 0.000 0.913 192 K HN 0.362 nan 8.250 nan 0.000 0.563 193 V N 1.846 121.690 119.914 -0.118 0.000 2.555 193 V HA 0.407 4.528 4.120 0.002 0.000 0.283 193 V C -0.350 175.492 176.094 -0.421 0.000 1.020 193 V CA -0.473 61.736 62.300 -0.151 0.000 0.883 193 V CB 1.449 33.252 31.823 -0.034 0.000 1.030 193 V HN 0.240 nan 8.190 nan 0.000 0.448 194 I N 1.607 121.888 120.570 -0.481 0.000 4.845 194 I HA 0.170 4.341 4.170 0.002 0.000 0.376 194 I C 1.408 177.229 176.117 -0.493 0.000 1.188 194 I CA 0.089 60.877 61.300 -0.854 0.000 1.390 194 I CB 0.477 38.032 38.000 -0.741 0.000 1.939 194 I HN 0.764 nan 8.210 nan 0.000 0.641 195 E N 1.704 121.744 120.200 -0.266 0.000 2.589 195 E HA -0.068 4.283 4.350 0.002 0.000 0.266 195 E C 0.438 176.970 176.600 -0.113 0.000 1.387 195 E CA 0.980 57.289 56.400 -0.151 0.000 1.155 195 E CB 0.219 29.866 29.700 -0.088 0.000 0.967 195 E HN 0.209 nan 8.360 nan 0.000 0.529 196 G N 0.234 108.998 108.800 -0.060 0.000 4.658 196 G HA2 0.113 4.074 3.960 0.002 0.000 0.279 196 G HA3 0.113 4.074 3.960 0.002 0.000 0.279 196 G C -0.606 174.303 174.900 0.014 0.000 0.997 196 G CA -0.364 44.725 45.100 -0.018 0.000 0.765 196 G HN 0.382 nan 8.290 nan 0.000 0.442 197 E N 1.390 121.604 120.200 0.023 0.000 4.170 197 E HA 0.199 4.550 4.350 0.002 0.000 0.215 197 E C -1.187 175.508 176.600 0.158 0.000 1.119 197 E CA -0.481 55.967 56.400 0.080 0.000 1.396 197 E CB 0.235 29.910 29.700 -0.042 0.000 1.182 197 E HN 0.468 nan 8.360 nan 0.000 0.438 198 D N -0.197 120.275 120.400 0.120 0.000 2.592 198 D HA 0.570 5.211 4.640 0.002 0.000 0.259 198 D C 0.232 176.591 176.300 0.098 0.000 1.144 198 D CA -1.305 52.757 54.000 0.104 0.000 1.080 198 D CB 0.890 41.735 40.800 0.075 0.000 1.225 198 D HN -0.045 nan 8.370 nan 0.000 0.619 199 L N 0.812 122.087 121.223 0.088 0.000 2.706 199 L HA -0.104 4.237 4.340 0.002 0.000 0.666 199 L C -1.440 175.464 176.870 0.058 0.000 1.021 199 L CA -0.260 54.634 54.840 0.090 0.000 1.360 199 L CB -1.685 40.425 42.059 0.085 0.000 1.957 199 L HN 0.810 nan 8.230 nan 0.000 0.920 200 N N 5.488 124.228 118.700 0.067 0.000 2.455 200 N HA 0.456 5.197 4.740 0.002 0.000 0.280 200 N C 1.113 176.702 175.510 0.132 0.000 1.055 200 N CA -0.249 52.820 53.050 0.033 0.000 0.961 200 N CB 1.099 39.591 38.487 0.009 0.000 1.121 200 N HN 0.794 nan 8.380 nan 0.000 0.476 201 I N -1.060 119.583 120.570 0.122 0.000 3.956 201 I HA 0.324 4.495 4.170 0.002 0.000 0.333 201 I C -0.117 176.104 176.117 0.173 0.000 1.302 201 I CA -0.385 61.086 61.300 0.285 0.000 1.122 201 I CB -0.223 37.920 38.000 0.238 0.000 1.013 201 I HN 0.486 nan 8.210 nan 0.000 0.405 202 L N -0.840 120.424 121.223 0.068 0.000 2.830 202 L HA 0.594 4.935 4.340 0.002 0.000 0.259 202 L C -1.661 175.214 176.870 0.009 0.000 0.926 202 L CA -0.725 54.136 54.840 0.035 0.000 0.993 202 L CB 1.300 43.386 42.059 0.045 0.000 1.589 202 L HN -0.030 nan 8.230 nan 0.000 0.460 203 I N 1.776 122.348 120.570 0.004 0.000 3.660 203 I HA 0.911 5.082 4.170 0.002 0.000 0.285 203 I C 1.675 177.795 176.117 0.004 0.000 1.266 203 I CA 1.076 62.377 61.300 0.001 0.000 0.987 203 I CB 1.698 39.697 38.000 -0.002 0.000 1.417 203 I HN 0.985 nan 8.210 nan 0.000 0.590 204 G N 0.956 109.759 108.800 0.005 0.000 3.318 204 G HA2 -0.396 3.565 3.960 0.002 0.000 0.519 204 G HA3 -0.396 3.565 3.960 0.002 0.000 0.519 204 G C 0.595 175.502 174.900 0.012 0.000 0.920 204 G CA 1.077 46.182 45.100 0.008 0.000 0.758 204 G HN 1.153 nan 8.290 nan 0.000 1.160 205 S N -0.628 115.078 115.700 0.010 0.000 3.348 205 S HA -0.225 4.246 4.470 0.002 0.000 0.366 205 S C 0.286 174.897 174.600 0.019 0.000 0.953 205 S CA 1.030 59.237 58.200 0.012 0.000 1.255 205 S CB -1.231 61.974 63.200 0.009 0.000 0.906 205 S HN 1.265 nan 8.310 nan 0.000 0.495 206 I N 1.166 121.749 120.570 0.022 0.000 2.355 206 I HA 0.623 4.795 4.170 0.002 0.000 0.288 206 I C -2.287 173.852 176.117 0.036 0.000 0.999 206 I CA -1.762 59.557 61.300 0.032 0.000 1.163 206 I CB 2.044 40.061 38.000 0.029 0.000 1.316 206 I HN 0.083 nan 8.210 nan 0.000 0.454 207 P HA 0.261 nan 4.420 nan 0.000 0.295 207 P C -1.593 175.744 177.300 0.061 0.000 1.074 207 P CA -0.370 62.771 63.100 0.068 0.000 0.668 207 P CB 1.316 33.084 31.700 0.114 0.000 1.696 208 L N 1.371 122.655 121.223 0.101 0.000 2.257 208 L HA 0.435 4.776 4.340 0.002 0.000 0.290 208 L C 0.358 177.285 176.870 0.095 0.000 1.044 208 L CA -0.049 54.828 54.840 0.062 0.000 0.810 208 L CB -0.280 41.759 42.059 -0.032 0.000 1.193 208 L HN 0.266 nan 8.230 nan 0.000 0.425 209 K N 2.581 123.013 120.400 0.054 0.000 3.185 209 K HA -0.267 4.054 4.320 0.002 0.000 0.298 209 K C 0.015 176.645 176.600 0.050 0.000 1.178 209 K CA 1.159 57.474 56.287 0.047 0.000 0.882 209 K CB -1.897 30.633 32.500 0.050 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.734 118.702 120.400 0.059 0.000 2.701 210 D HA -0.176 4.465 4.640 0.002 0.000 0.235 210 D C 0.660 176.983 176.300 0.039 0.000 1.155 210 D CA 1.525 55.553 54.000 0.048 0.000 0.649 210 D CB -1.786 39.033 40.800 0.032 0.000 1.050 210 D HN 0.604 nan 8.370 nan 0.000 0.425 211 G N 0.217 109.048 108.800 0.050 0.000 3.574 211 G HA2 0.200 4.161 3.960 0.002 0.000 0.262 211 G HA3 0.200 4.161 3.960 0.002 0.000 0.262 211 G C 0.724 175.618 174.900 -0.010 0.000 1.231 211 G CA -0.054 45.060 45.100 0.023 0.000 1.608 211 G HN 0.171 nan 8.290 nan 0.000 0.628 212 E N 0.464 120.662 120.200 -0.004 0.000 3.454 212 E HA -0.282 4.069 4.350 0.002 0.000 0.262 212 E C 0.344 176.915 176.600 -0.049 0.000 1.466 212 E CA 1.420 57.808 56.400 -0.019 0.000 2.118 212 E CB -0.799 28.887 29.700 -0.022 0.000 2.041 212 E HN 0.745 nan 8.360 nan 0.000 0.490 213 E N 0.484 120.649 120.200 -0.059 0.000 6.890 213 E HA -0.223 4.128 4.350 0.002 0.000 0.195 213 E C 0.420 176.994 176.600 -0.043 0.000 1.108 213 E CA 0.910 57.260 56.400 -0.084 0.000 1.547 213 E CB -0.365 29.215 29.700 -0.200 0.000 0.935 213 E HN 0.453 nan 8.360 nan 0.000 0.290 214 K N 1.948 122.335 120.400 -0.020 0.000 2.054 214 K HA -0.293 4.028 4.320 0.002 0.000 0.227 214 K C 0.791 177.400 176.600 0.014 0.000 1.019 214 K CA 2.553 58.840 56.287 0.000 0.000 0.978 214 K CB -0.368 32.136 32.500 0.005 0.000 0.782 214 K HN 0.632 nan 8.250 nan 0.000 0.454 215 Q N 1.282 121.095 119.800 0.020 0.000 3.107 215 Q HA 0.032 4.373 4.340 0.002 0.000 0.268 215 Q C 0.608 176.650 176.000 0.070 0.000 1.382 215 Q CA 0.091 55.922 55.803 0.045 0.000 0.927 215 Q CB 0.070 28.843 28.738 0.058 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.036 120.472 120.400 0.060 0.000 2.001 216 K HA -0.120 4.201 4.320 0.002 0.000 0.208 216 K C 1.830 178.490 176.600 0.101 0.000 1.048 216 K CA 1.100 57.441 56.287 0.090 0.000 0.932 216 K CB 0.082 32.617 32.500 0.059 0.000 0.715 216 K HN 0.206 nan 8.250 nan 0.000 0.437 217 V N 2.247 122.198 119.914 0.060 0.000 2.324 217 V HA -0.307 3.814 4.120 0.002 0.000 0.250 217 V C 2.403 178.525 176.094 0.047 0.000 1.060 217 V CA 1.838 64.163 62.300 0.042 0.000 1.042 217 V CB -0.468 31.366 31.823 0.019 0.000 0.650 217 V HN 0.371 nan 8.190 nan 0.000 0.450 218 K N -0.303 120.130 120.400 0.056 0.000 1.985 218 K HA -0.282 4.039 4.320 0.002 0.000 0.210 218 K C 2.321 178.980 176.600 0.098 0.000 1.047 218 K CA 2.121 58.443 56.287 0.059 0.000 0.932 218 K CB -0.401 32.139 32.500 0.066 0.000 0.716 218 K HN 0.559 nan 8.250 nan 0.000 0.439 219 H N 0.801 119.890 119.070 0.031 0.000 2.362 219 H HA -0.203 4.354 4.556 0.002 0.000 0.294 219 H C 1.890 177.240 175.328 0.037 0.000 1.113 219 H CA 2.478 58.548 56.048 0.035 0.000 1.253 219 H CB -0.470 29.309 29.762 0.029 0.000 1.363 219 H HN 0.424 nan 8.280 nan 0.000 0.494 220 N N -0.449 118.251 118.700 -0.001 0.000 2.084 220 N HA -0.138 4.603 4.740 0.002 0.000 0.190 220 N C 1.931 177.414 175.510 -0.045 0.000 1.030 220 N CA 1.444 54.462 53.050 -0.052 0.000 0.849 220 N CB -0.441 38.053 38.487 0.012 0.000 1.012 220 N HN 0.385 nan 8.380 nan 0.000 0.423 221 I N -0.023 120.548 120.570 0.002 0.000 2.286 221 I HA -0.130 4.041 4.170 0.002 0.000 0.248 221 I C 2.132 178.272 176.117 0.038 0.000 1.115 221 I CA 0.999 62.318 61.300 0.032 0.000 1.392 221 I CB -0.426 37.605 38.000 0.051 0.000 1.065 221 I HN 0.292 nan 8.210 nan 0.000 0.418 222 M N 0.495 120.109 119.600 0.023 0.000 2.117 222 M HA -0.227 4.254 4.480 0.002 0.000 0.262 222 M C 2.184 178.476 176.300 -0.012 0.000 1.065 222 M CA 1.760 57.085 55.300 0.041 0.000 1.114 222 M CB -0.717 31.913 32.600 0.049 0.000 1.361 222 M HN 0.145 nan 8.290 nan 0.000 0.408 223 K N 0.304 120.644 120.400 -0.099 0.000 2.057 223 K HA -0.134 4.187 4.320 0.002 0.000 0.206 223 K C 1.890 178.468 176.600 -0.037 0.000 1.050 223 K CA 1.757 57.981 56.287 -0.106 0.000 0.935 223 K CB -0.623 31.761 32.500 -0.193 0.000 0.715 223 K HN 0.494 nan 8.250 nan 0.000 0.439 224 I N 1.100 121.661 120.570 -0.015 0.000 2.226 224 I HA -0.276 3.896 4.170 0.002 0.000 0.245 224 I C 2.296 178.444 176.117 0.051 0.000 1.100 224 I CA 0.688 61.997 61.300 0.014 0.000 1.374 224 I CB -0.173 37.846 38.000 0.031 0.000 1.057 224 I HN 0.086 nan 8.210 nan 0.000 0.413 225 L N 0.867 122.143 121.223 0.088 0.000 2.376 225 L HA -0.150 4.191 4.340 0.002 0.000 0.219 225 L C 1.977 178.938 176.870 0.151 0.000 1.133 225 L CA 1.451 56.391 54.840 0.167 0.000 0.816 225 L CB -0.785 41.372 42.059 0.163 0.000 0.933 225 L HN 0.268 nan 8.230 nan 0.000 0.449 226 N N -0.662 118.076 118.700 0.063 0.000 2.251 226 N HA -0.137 4.604 4.740 0.002 0.000 0.181 226 N C 1.704 177.225 175.510 0.018 0.000 1.019 226 N CA 1.068 54.139 53.050 0.035 0.000 0.862 226 N CB 0.118 38.605 38.487 0.001 0.000 0.992 226 N HN 0.321 nan 8.380 nan 0.000 0.429 227 E N 0.119 120.315 120.200 -0.006 0.000 2.038 227 E HA -0.130 4.221 4.350 0.002 0.000 0.195 227 E C 0.166 176.719 176.600 -0.078 0.000 1.000 227 E CA 1.052 57.431 56.400 -0.035 0.000 0.803 227 E CB -0.008 29.669 29.700 -0.038 0.000 0.750 227 E HN 0.385 nan 8.360 nan 0.000 0.448 228 K N -0.027 120.295 120.400 -0.129 0.000 2.168 228 K HA 0.190 4.511 4.320 0.002 0.000 0.258 228 K C -0.348 176.073 176.600 -0.299 0.000 1.010 228 K CA -0.230 55.831 56.287 -0.376 0.000 0.929 228 K CB 0.538 32.653 32.500 -0.641 0.000 0.998 228 K HN 0.037 nan 8.250 nan 0.000 0.479 229 Y N -0.274 120.006 120.300 -0.033 0.000 2.896 229 Y HA -0.438 4.114 4.550 0.002 0.000 0.466 229 Y C 0.697 176.567 175.900 -0.049 0.000 1.196 229 Y CA 1.108 59.180 58.100 -0.047 0.000 2.514 229 Y CB -0.773 37.648 38.460 -0.066 0.000 1.231 229 Y HN 0.777 nan 8.280 nan 0.000 0.632 230 D N -0.299 120.189 120.400 0.147 0.000 4.356 230 D HA 0.180 4.821 4.640 0.002 0.000 0.212 230 D C -0.864 175.435 176.300 -0.001 0.000 1.367 230 D CA 0.513 54.539 54.000 0.043 0.000 0.791 230 D CB -0.848 39.965 40.800 0.022 0.000 1.503 230 D HN 0.611 nan 8.370 nan 0.000 0.800 231 I N -1.335 119.220 120.570 -0.026 0.000 3.078 231 I HA 0.762 4.933 4.170 0.002 0.000 0.318 231 I C 0.526 176.582 176.117 -0.103 0.000 1.016 231 I CA -0.581 60.644 61.300 -0.124 0.000 1.130 231 I CB 1.571 39.398 38.000 -0.290 0.000 1.397 231 I HN 0.035 nan 8.210 nan 0.000 0.570 232 S N -0.084 115.537 115.700 -0.131 0.000 2.745 232 S HA 0.338 4.809 4.470 0.002 0.000 0.306 232 S C 0.560 175.129 174.600 -0.053 0.000 1.137 232 S CA -0.690 57.476 58.200 -0.057 0.000 0.900 232 S CB 1.648 64.834 63.200 -0.023 0.000 1.176 232 S HN 0.779 nan 8.310 nan 0.000 0.520 233 E N 0.463 120.702 120.200 0.065 0.000 2.160 233 E HA -0.146 4.205 4.350 0.002 0.000 0.195 233 E C 1.009 177.738 176.600 0.216 0.000 0.991 233 E CA 0.985 57.507 56.400 0.202 0.000 0.810 233 E CB -0.022 29.784 29.700 0.177 0.000 0.742 233 E HN 0.724 nan 8.360 nan 0.000 0.466 234 E N -0.512 119.737 120.200 0.081 0.000 4.471 234 E HA -0.118 4.233 4.350 0.002 0.000 0.438 234 E C 0.313 176.897 176.600 -0.026 0.000 1.497 234 E CA 0.425 56.862 56.400 0.061 0.000 2.657 234 E CB 0.403 30.117 29.700 0.024 0.000 1.488 234 E HN -0.057 nan 8.360 nan 0.000 0.743 235 D N -1.699 118.670 120.400 -0.051 0.000 3.031 235 D HA -0.273 4.368 4.640 0.002 0.000 0.180 235 D C 1.146 177.373 176.300 -0.122 0.000 1.571 235 D CA 2.000 55.920 54.000 -0.134 0.000 2.057 235 D CB -1.530 39.115 40.800 -0.258 0.000 1.356 235 D HN 0.421 nan 8.370 nan 0.000 0.442 236 F N 1.040 120.965 119.950 -0.041 0.000 2.202 236 F HA -0.175 4.353 4.527 0.002 0.000 0.301 236 F C 2.616 178.389 175.800 -0.046 0.000 1.082 236 F CA 1.169 59.139 58.000 -0.050 0.000 1.313 236 F CB -0.085 38.892 39.000 -0.038 0.000 1.024 236 F HN 0.004 nan 8.300 nan 0.000 0.495 237 V N -0.614 119.386 119.914 0.144 0.000 2.392 237 V HA -0.283 3.839 4.120 0.002 0.000 0.249 237 V C 1.623 177.732 176.094 0.026 0.000 1.059 237 V CA 2.059 64.399 62.300 0.066 0.000 1.051 237 V CB -0.870 30.977 31.823 0.041 0.000 0.658 237 V HN 0.442 nan 8.190 nan 0.000 0.455 238 S N -0.915 114.788 115.700 0.006 0.000 2.481 238 S HA 0.716 5.187 4.470 0.002 0.000 0.243 238 S C 0.005 174.587 174.600 -0.030 0.000 1.152 238 S CA 0.055 58.244 58.200 -0.018 0.000 1.168 238 S CB 0.412 63.596 63.200 -0.028 0.000 0.835 238 S HN 0.505 nan 8.310 nan 0.000 0.474 239 A N 0.862 123.678 122.820 -0.006 0.000 2.312 239 A HA 0.865 5.186 4.320 0.002 0.000 0.310 239 A C -0.409 177.165 177.584 -0.015 0.000 1.139 239 A CA -0.708 51.319 52.037 -0.016 0.000 0.886 239 A CB 0.973 19.999 19.000 0.043 0.000 1.350 239 A HN 0.350 nan 8.150 nan 0.000 0.479 240 E N 0.545 120.730 120.200 -0.026 0.000 2.593 240 E HA 0.449 4.800 4.350 0.002 0.000 0.232 240 E C -1.119 175.459 176.600 -0.036 0.000 1.026 240 E CA -0.614 55.761 56.400 -0.041 0.000 0.772 240 E CB -0.082 29.588 29.700 -0.051 0.000 1.310 240 E HN 0.529 nan 8.360 nan 0.000 0.413 241 L N 1.394 122.597 121.223 -0.035 0.000 2.653 241 L HA 0.268 4.610 4.340 0.002 0.000 0.288 241 L C -0.102 176.739 176.870 -0.049 0.000 1.243 241 L CA 0.699 55.516 54.840 -0.039 0.000 0.906 241 L CB 0.031 42.060 42.059 -0.051 0.000 1.154 241 L HN 0.292 nan 8.230 nan 0.000 0.498 242 E N 3.850 124.032 120.200 -0.029 0.000 2.565 242 E HA 0.383 4.734 4.350 0.002 0.000 0.343 242 E C -1.433 175.175 176.600 0.013 0.000 0.968 242 E CA -0.283 56.111 56.400 -0.010 0.000 0.773 242 E CB 1.303 31.015 29.700 0.021 0.000 1.513 242 E HN 0.554 nan 8.360 nan 0.000 0.384 243 I N 2.144 122.720 120.570 0.011 0.000 2.354 243 I HA 0.418 4.589 4.170 0.002 0.000 0.292 243 I C -0.194 175.962 176.117 0.066 0.000 0.989 243 I CA -0.821 60.506 61.300 0.044 0.000 1.188 243 I CB 1.770 39.808 38.000 0.063 0.000 1.342 243 I HN 0.111 nan 8.210 nan 0.000 0.457 244 V N 7.824 127.727 119.914 -0.018 0.000 3.049 244 V HA 0.552 4.673 4.120 0.002 0.000 0.309 244 V C -2.341 173.566 176.094 -0.311 0.000 1.148 244 V CA -1.756 60.375 62.300 -0.282 0.000 0.990 244 V CB 2.984 34.443 31.823 -0.607 0.000 1.039 244 V HN 0.543 nan 8.190 nan 0.000 0.430 245 P HA 0.186 nan 4.420 nan 0.000 0.266 245 P C -0.743 176.404 177.300 -0.256 0.000 1.195 245 P CA 0.185 63.032 63.100 -0.420 0.000 0.768 245 P CB 0.816 32.082 31.700 -0.725 0.000 0.838 246 A N 2.483 125.293 122.820 -0.017 0.000 2.286 246 A HA 0.750 5.072 4.320 0.002 0.000 0.286 246 A C 0.594 178.282 177.584 0.173 0.000 1.097 246 A CA 0.185 52.265 52.037 0.072 0.000 0.821 246 A CB -0.035 19.033 19.000 0.114 0.000 1.076 246 A HN 0.880 nan 8.150 nan 0.000 0.490 247 G N 0.493 109.389 108.800 0.159 0.000 2.640 247 G HA2 0.097 4.058 3.960 0.002 0.000 0.686 247 G HA3 0.097 4.058 3.960 0.002 0.000 0.686 247 G C -0.847 174.177 174.900 0.207 0.000 1.229 247 G CA -0.587 44.657 45.100 0.241 0.000 0.796 247 G HN 0.867 nan 8.290 nan 0.000 0.654 248 K N 0.707 121.201 120.400 0.158 0.000 2.126 248 K HA 0.704 5.025 4.320 0.002 0.000 0.257 248 K C 0.947 177.631 176.600 0.140 0.000 1.007 248 K CA 0.044 56.361 56.287 0.050 0.000 0.928 248 K CB 1.221 33.703 32.500 -0.029 0.000 1.013 248 K HN 1.192 nan 8.250 nan 0.000 0.473 249 A N 2.229 125.036 122.820 -0.021 0.000 2.448 249 A HA 0.190 4.512 4.320 0.002 0.000 0.239 249 A C -0.029 177.719 177.584 0.273 0.000 1.080 249 A CA 0.073 52.192 52.037 0.138 0.000 0.779 249 A CB 0.299 19.278 19.000 -0.036 0.000 1.026 249 A HN 0.604 nan 8.150 nan 0.000 0.499 250 R N 0.053 120.871 120.500 0.529 0.000 2.869 250 R HA 0.340 4.681 4.340 0.002 0.000 0.263 250 R C -1.519 175.057 176.300 0.459 0.000 1.066 250 R CA -0.929 55.532 56.100 0.601 0.000 0.960 250 R CB 0.863 31.333 30.300 0.284 0.000 1.221 250 R HN 0.756 nan 8.270 nan 0.000 0.474 251 D N 1.323 121.841 120.400 0.197 0.000 2.348 251 D HA 0.111 4.752 4.640 0.002 0.000 0.253 251 D C -0.827 175.539 176.300 0.109 0.000 1.161 251 D CA 0.397 54.436 54.000 0.066 0.000 0.876 251 D CB 0.490 41.254 40.800 -0.061 0.000 1.160 251 D HN 0.233 nan 8.370 nan 0.000 0.459 252 Y N 1.507 121.834 120.300 0.045 0.000 2.331 252 Y HA 0.450 5.001 4.550 0.002 0.000 0.338 252 Y C 0.474 176.371 175.900 -0.005 0.000 0.992 252 Y CA 0.207 58.316 58.100 0.016 0.000 1.121 252 Y CB 1.154 39.647 38.460 0.054 0.000 1.184 252 Y HN 0.605 nan 8.280 nan 0.000 0.469 253 G N 4.175 112.588 108.800 -0.645 0.000 2.650 253 G HA2 -0.237 3.724 3.960 0.002 0.000 0.686 253 G HA3 -0.237 3.724 3.960 0.002 0.000 0.686 253 G C -0.394 174.366 174.900 -0.234 0.000 1.205 253 G CA -0.560 44.296 45.100 -0.406 0.000 0.781 253 G HN 0.563 nan 8.290 nan 0.000 0.648 254 F N 0.837 120.688 119.950 -0.165 0.000 2.333 254 F HA 0.044 4.573 4.527 0.002 0.000 0.300 254 F C 2.365 178.101 175.800 -0.106 0.000 1.083 254 F CA 2.012 59.938 58.000 -0.123 0.000 1.395 254 F CB 0.146 39.085 39.000 -0.103 0.000 1.056 254 F HN 0.586 nan 8.300 nan 0.000 0.529 255 D N -1.422 119.025 120.400 0.079 0.000 2.424 255 D HA 0.047 4.688 4.640 0.002 0.000 0.220 255 D C 0.534 176.812 176.300 -0.035 0.000 1.150 255 D CA -0.220 53.773 54.000 -0.011 0.000 0.831 255 D CB -0.561 40.189 40.800 -0.083 0.000 0.981 255 D HN 0.100 nan 8.370 nan 0.000 0.500 256 R N 0.093 120.586 120.500 -0.012 0.000 3.610 256 R HA -0.200 4.141 4.340 0.002 0.000 0.274 256 R C 0.828 177.168 176.300 0.067 0.000 1.123 256 R CA 0.905 57.007 56.100 0.004 0.000 0.747 256 R CB -2.435 27.851 30.300 -0.023 0.000 1.149 256 R HN 0.481 nan 8.270 nan 0.000 0.471 257 S N -1.427 114.321 115.700 0.080 0.000 2.470 257 S HA 0.082 4.553 4.470 0.002 0.000 0.225 257 S C 0.882 175.692 174.600 0.351 0.000 1.006 257 S CA 0.196 58.513 58.200 0.196 0.000 0.934 257 S CB 0.320 63.523 63.200 0.006 0.000 0.778 257 S HN 0.272 nan 8.310 nan 0.000 0.517 258 M N 0.784 120.555 119.600 0.285 0.000 2.796 258 M HA 0.624 5.105 4.480 0.002 0.000 0.303 258 M C -1.443 175.033 176.300 0.293 0.000 1.240 258 M CA -0.785 54.700 55.300 0.309 0.000 0.831 258 M CB 2.437 35.240 32.600 0.339 0.000 1.750 258 M HN -0.136 nan 8.290 nan 0.000 0.484 259 V N 1.237 121.310 119.914 0.265 0.000 2.577 259 V HA 0.514 4.635 4.120 0.002 0.000 0.303 259 V C -0.986 175.252 176.094 0.239 0.000 1.042 259 V CA -0.604 61.865 62.300 0.281 0.000 0.872 259 V CB 1.768 33.759 31.823 0.281 0.000 0.998 259 V HN 0.885 nan 8.190 nan 0.000 0.423 260 M N 4.138 123.919 119.600 0.303 0.000 2.205 260 M HA 0.810 5.292 4.480 0.002 0.000 0.344 260 M C -0.004 176.552 176.300 0.427 0.000 1.085 260 M CA 0.110 55.577 55.300 0.278 0.000 1.001 260 M CB 1.318 34.085 32.600 0.277 0.000 1.626 260 M HN 0.913 nan 8.290 nan 0.000 0.442 261 G N 2.940 111.957 108.800 0.363 0.000 2.547 261 G HA2 0.270 4.231 3.960 0.002 0.000 0.291 261 G HA3 0.270 4.231 3.960 0.002 0.000 0.291 261 G C -2.636 172.235 174.900 -0.047 0.000 1.471 261 G CA -0.711 44.521 45.100 0.220 0.000 0.798 261 G HN 0.706 nan 8.290 nan 0.000 0.504 262 Y N 0.564 120.608 120.300 -0.427 0.000 2.304 262 Y HA 0.454 5.005 4.550 0.001 0.000 0.327 262 Y C 1.380 177.154 175.900 -0.210 0.000 1.209 262 Y CA 1.377 59.227 58.100 -0.417 0.000 1.299 262 Y CB 1.547 39.657 38.460 -0.584 0.000 1.249 262 Y HN 1.885 nan 8.280 nan 0.000 0.519 263 G N 3.469 111.597 108.800 -1.119 0.000 2.234 263 G HA2 -0.341 3.620 3.960 0.002 0.000 0.260 263 G HA3 -0.341 3.620 3.960 0.002 0.000 0.260 263 G C 1.097 175.798 174.900 -0.332 0.000 0.987 263 G CA 0.568 45.200 45.100 -0.780 0.000 0.625 263 G HN 0.645 nan 8.290 nan 0.000 0.532 264 Q N 0.442 120.108 119.800 -0.223 0.000 2.224 264 Q HA -0.193 4.148 4.340 0.002 0.000 0.213 264 Q C 1.076 177.022 176.000 -0.090 0.000 0.998 264 Q CA 1.513 57.253 55.803 -0.105 0.000 0.895 264 Q CB -0.403 28.305 28.738 -0.050 0.000 0.926 264 Q HN 0.732 nan 8.270 nan 0.000 0.417 265 D N 0.998 121.348 120.400 -0.084 0.000 2.455 265 D HA -0.094 4.547 4.640 0.002 0.000 0.265 265 D C 0.380 176.621 176.300 -0.098 0.000 1.284 265 D CA 0.816 54.806 54.000 -0.017 0.000 0.944 265 D CB 0.227 41.097 40.800 0.117 0.000 1.121 265 D HN 0.186 nan 8.370 nan 0.000 0.525 266 D N 2.344 122.663 120.400 -0.134 0.000 2.463 266 D HA -0.320 4.321 4.640 0.002 0.000 0.165 266 D C 1.449 177.614 176.300 -0.226 0.000 1.471 266 D CA 1.941 55.777 54.000 -0.273 0.000 1.333 266 D CB -0.748 39.583 40.800 -0.782 0.000 1.227 266 D HN 0.572 nan 8.370 nan 0.000 0.427 267 R N 0.484 120.870 120.500 -0.190 0.000 2.200 267 R HA -0.020 4.321 4.340 0.002 0.000 0.234 267 R C 2.562 178.847 176.300 -0.024 0.000 1.127 267 R CA 1.447 57.477 56.100 -0.117 0.000 0.989 267 R CB -0.335 29.888 30.300 -0.127 0.000 0.869 267 R HN 0.592 nan 8.270 nan 0.000 0.459 268 I N -0.563 119.996 120.570 -0.018 0.000 2.406 268 I HA -0.275 3.896 4.170 0.002 0.000 0.249 268 I C 1.613 177.797 176.117 0.112 0.000 1.122 268 I CA 1.006 62.339 61.300 0.055 0.000 1.431 268 I CB 0.039 38.056 38.000 0.029 0.000 1.087 268 I HN 0.319 nan 8.210 nan 0.000 0.424 269 C N 0.954 120.291 119.300 0.062 0.000 2.466 269 C HA 0.027 4.488 4.460 0.002 0.000 0.278 269 C C 3.056 178.139 174.990 0.156 0.000 1.288 269 C CA 0.803 59.901 59.018 0.134 0.000 1.722 269 C CB -1.222 26.567 27.740 0.082 0.000 2.017 269 C HN 0.659 nan 8.230 nan 0.000 0.488 270 A N -1.006 121.845 122.820 0.052 0.000 2.024 270 A HA -0.217 4.104 4.320 0.002 0.000 0.220 270 A C 1.910 179.562 177.584 0.114 0.000 1.164 270 A CA 1.669 53.727 52.037 0.035 0.000 0.643 270 A CB -0.708 18.269 19.000 -0.038 0.000 0.806 270 A HN 0.695 nan 8.150 nan 0.000 0.451 271 Y N 1.211 121.544 120.300 0.055 0.000 2.177 271 Y HA -0.132 4.419 4.550 0.002 0.000 0.291 271 Y C 2.988 179.020 175.900 0.221 0.000 1.117 271 Y CA 2.310 60.475 58.100 0.108 0.000 1.114 271 Y CB -0.688 37.808 38.460 0.060 0.000 1.017 271 Y HN 0.423 nan 8.280 nan 0.000 0.505 272 T N -1.684 113.004 114.554 0.224 0.000 2.720 272 T HA -0.243 4.108 4.350 0.002 0.000 0.268 272 T C 2.101 176.943 174.700 0.238 0.000 1.037 272 T CA 1.906 64.101 62.100 0.157 0.000 1.144 272 T CB -1.246 67.670 68.868 0.080 0.000 0.864 272 T HN 0.461 nan 8.240 nan 0.000 0.444 273 S N 1.089 117.009 115.700 0.367 0.000 2.399 273 S HA -0.083 4.388 4.470 0.002 0.000 0.231 273 S C 1.713 176.380 174.600 0.111 0.000 1.022 273 S CA 0.866 59.205 58.200 0.232 0.000 0.983 273 S CB -1.029 62.151 63.200 -0.034 0.000 0.803 273 S HN 0.505 nan 8.310 nan 0.000 0.480 274 F N 2.746 122.632 119.950 -0.107 0.000 2.039 274 F HA 0.029 4.557 4.527 0.002 0.000 0.294 274 F C 2.471 178.164 175.800 -0.179 0.000 1.130 274 F CA 1.802 59.692 58.000 -0.182 0.000 1.189 274 F CB -0.684 38.143 39.000 -0.288 0.000 0.983 274 F HN 0.149 nan 8.300 nan 0.000 0.471 275 E N 0.439 120.486 120.200 -0.256 0.000 2.070 275 E HA -0.294 4.057 4.350 0.002 0.000 0.197 275 E C 2.331 178.834 176.600 -0.162 0.000 1.004 275 E CA 1.247 57.481 56.400 -0.276 0.000 0.805 275 E CB -0.620 28.991 29.700 -0.149 0.000 0.744 275 E HN 0.518 nan 8.360 nan 0.000 0.451 276 A N 1.444 124.238 122.820 -0.043 0.000 1.859 276 A HA -0.269 4.052 4.320 0.002 0.000 0.217 276 A C 2.185 179.757 177.584 -0.020 0.000 1.198 276 A CA 2.213 54.264 52.037 0.024 0.000 0.629 276 A CB -0.590 18.502 19.000 0.153 0.000 0.830 276 A HN 0.263 nan 8.150 nan 0.000 0.446 277 M N -0.439 119.128 119.600 -0.055 0.000 2.159 277 M HA -0.054 4.428 4.480 0.002 0.000 0.263 277 M C 1.915 178.151 176.300 -0.107 0.000 1.063 277 M CA 1.765 57.029 55.300 -0.061 0.000 1.110 277 M CB -0.644 31.915 32.600 -0.069 0.000 1.374 277 M HN 0.450 nan 8.290 nan 0.000 0.411 278 L N 0.437 121.486 121.223 -0.289 0.000 1.976 278 L HA -0.175 4.166 4.340 0.002 0.000 0.209 278 L C 1.721 178.538 176.870 -0.088 0.000 1.071 278 L CA 2.033 56.700 54.840 -0.288 0.000 0.746 278 L CB -0.655 41.029 42.059 -0.624 0.000 0.890 278 L HN 0.575 nan 8.230 nan 0.000 0.432 279 E N -0.301 119.850 120.200 -0.083 0.000 2.322 279 E HA -0.063 4.288 4.350 0.002 0.000 0.195 279 E C 0.202 176.804 176.600 0.004 0.000 1.198 279 E CA -0.177 56.213 56.400 -0.017 0.000 1.132 279 E CB -0.126 29.572 29.700 -0.002 0.000 1.213 279 E HN 0.247 nan 8.360 nan 0.000 0.450 280 M N 3.261 122.866 119.600 0.008 0.000 2.080 280 M HA 0.199 4.681 4.480 0.002 0.000 0.350 280 M C -0.742 175.569 176.300 0.018 0.000 1.143 280 M CA -0.293 55.018 55.300 0.018 0.000 1.064 280 M CB 0.880 33.495 32.600 0.025 0.000 1.429 280 M HN 0.158 nan 8.290 nan 0.000 0.418 281 K N 2.903 123.310 120.400 0.012 0.000 2.221 281 K HA 0.424 4.745 4.320 0.002 0.000 0.243 281 K C -0.034 176.565 176.600 -0.001 0.000 0.968 281 K CA -0.795 55.495 56.287 0.004 0.000 0.846 281 K CB 1.288 33.791 32.500 0.005 0.000 1.141 281 K HN 0.639 nan 8.250 nan 0.000 0.434 282 N N 0.366 119.061 118.700 -0.008 0.000 2.522 282 N HA -0.191 4.550 4.740 0.002 0.000 0.281 282 N C -1.691 173.809 175.510 -0.017 0.000 1.267 282 N CA 0.745 53.788 53.050 -0.013 0.000 0.675 282 N CB -0.704 37.778 38.487 -0.009 0.000 0.890 282 N HN 0.852 nan 8.380 nan 0.000 0.542 283 A N 3.131 125.938 122.820 -0.022 0.000 2.292 283 A HA 0.413 4.734 4.320 0.002 0.000 0.319 283 A C 1.132 178.691 177.584 -0.043 0.000 1.206 283 A CA -0.564 51.455 52.037 -0.030 0.000 0.835 283 A CB 1.219 20.205 19.000 -0.024 0.000 1.164 283 A HN 0.523 nan 8.150 nan 0.000 0.505 284 K N 1.217 121.585 120.400 -0.054 0.000 2.044 284 K HA 0.061 4.382 4.320 0.002 0.000 0.204 284 K C 0.332 176.881 176.600 -0.084 0.000 1.045 284 K CA 1.212 57.462 56.287 -0.062 0.000 0.951 284 K CB 0.009 32.471 32.500 -0.063 0.000 0.738 284 K HN 0.686 nan 8.250 nan 0.000 0.443 285 K N 1.339 121.677 120.400 -0.103 0.000 2.323 285 K HA 0.172 4.494 4.320 0.002 0.000 0.259 285 K C -1.183 175.335 176.600 -0.137 0.000 0.947 285 K CA -0.233 55.969 56.287 -0.141 0.000 0.819 285 K CB 1.440 33.845 32.500 -0.158 0.000 1.109 285 K HN -0.127 nan 8.250 nan 0.000 0.429 286 T N 3.318 117.767 114.554 -0.174 0.000 2.800 286 T HA -0.036 4.315 4.350 0.002 0.000 0.283 286 T C 0.306 174.977 174.700 -0.047 0.000 0.999 286 T CA -0.067 61.963 62.100 -0.118 0.000 1.176 286 T CB -0.947 67.811 68.868 -0.184 0.000 0.973 286 T HN 0.659 nan 8.240 nan 0.000 0.519 287 C N 4.310 123.634 119.300 0.040 0.000 2.493 287 C HA 0.921 5.382 4.460 0.002 0.000 0.326 287 C C -0.152 174.882 174.990 0.073 0.000 1.200 287 C CA -1.432 57.631 59.018 0.074 0.000 1.739 287 C CB 0.050 27.803 27.740 0.022 0.000 2.300 287 C HN 0.969 nan 8.230 nan 0.000 0.500 288 I N -0.640 119.947 120.570 0.028 0.000 2.769 288 I HA 0.692 4.863 4.170 0.002 0.000 0.298 288 I C -0.619 175.444 176.117 -0.090 0.000 1.128 288 I CA -0.381 60.833 61.300 -0.145 0.000 1.031 288 I CB 2.272 39.968 38.000 -0.507 0.000 1.235 288 I HN 0.626 nan 8.210 nan 0.000 0.423 289 T N 6.078 120.575 114.554 -0.095 0.000 2.779 289 T HA 0.655 5.006 4.350 0.002 0.000 0.280 289 T C -0.224 174.457 174.700 -0.032 0.000 0.987 289 T CA -0.284 61.788 62.100 -0.047 0.000 0.966 289 T CB 1.108 69.971 68.868 -0.009 0.000 0.933 289 T HN 0.389 nan 8.240 nan 0.000 0.442 290 I N 3.828 124.378 120.570 -0.033 0.000 2.493 290 I HA 0.530 4.701 4.170 0.002 0.000 0.298 290 I C -0.679 175.429 176.117 -0.016 0.000 0.998 290 I CA -0.972 60.324 61.300 -0.006 0.000 1.137 290 I CB 1.725 39.705 38.000 -0.035 0.000 1.310 290 I HN 0.330 nan 8.210 nan 0.000 0.445 291 L N 7.048 128.276 121.223 0.007 0.000 2.529 291 L HA 0.484 4.825 4.340 0.002 0.000 0.260 291 L C -0.335 176.545 176.870 0.016 0.000 0.997 291 L CA -0.612 54.226 54.840 -0.002 0.000 0.885 291 L CB 1.439 43.487 42.059 -0.018 0.000 1.185 291 L HN 0.444 nan 8.230 nan 0.000 0.442 292 V N -1.565 118.364 119.914 0.026 0.000 3.284 292 V HA 0.756 4.877 4.120 0.002 0.000 0.309 292 V C -0.671 175.461 176.094 0.064 0.000 1.190 292 V CA -0.483 61.840 62.300 0.037 0.000 1.038 292 V CB 2.191 34.028 31.823 0.023 0.000 1.198 292 V HN 0.689 nan 8.190 nan 0.000 0.465 293 D N -1.534 118.898 120.400 0.053 0.000 2.846 293 D HA 0.343 4.984 4.640 0.002 0.000 0.273 293 D C -0.179 176.147 176.300 0.043 0.000 1.145 293 D CA -0.446 53.597 54.000 0.071 0.000 1.091 293 D CB 1.202 42.037 40.800 0.058 0.000 1.364 293 D HN 0.490 nan 8.370 nan 0.000 0.613 294 K N -0.685 119.762 120.400 0.078 0.000 3.472 294 K HA -0.198 4.123 4.320 0.002 0.000 0.315 294 K C 1.102 177.679 176.600 -0.039 0.000 1.320 294 K CA 1.252 57.587 56.287 0.078 0.000 0.962 294 K CB -1.444 31.083 32.500 0.045 0.000 1.251 294 K HN 0.702 nan 8.250 nan 0.000 0.443 295 E N 1.657 121.775 120.200 -0.137 0.000 2.047 295 E HA -0.160 4.191 4.350 0.002 0.000 0.191 295 E C 1.084 177.497 176.600 -0.311 0.000 0.987 295 E CA 1.180 57.418 56.400 -0.270 0.000 0.799 295 E CB 0.201 29.590 29.700 -0.518 0.000 0.752 295 E HN 0.336 nan 8.360 nan 0.000 0.449 296 E N 0.327 120.287 120.200 -0.401 0.000 2.401 296 E HA -0.088 4.263 4.350 0.002 0.000 0.199 296 E C 1.631 177.992 176.600 -0.398 0.000 1.023 296 E CA 0.329 56.496 56.400 -0.389 0.000 0.859 296 E CB 0.197 29.613 29.700 -0.473 0.000 0.780 296 E HN 0.117 nan 8.360 nan 0.000 0.523 297 V N -1.070 118.651 119.914 -0.322 0.000 3.528 297 V HA 0.260 4.381 4.120 0.002 0.000 0.294 297 V C 1.101 177.126 176.094 -0.116 0.000 1.404 297 V CA 0.990 63.138 62.300 -0.252 0.000 1.065 297 V CB 0.726 32.476 31.823 -0.120 0.000 0.904 297 V HN 0.372 nan 8.190 nan 0.000 0.435 298 G N -0.677 108.064 108.800 -0.099 0.000 2.551 298 G HA2 -0.172 3.789 3.960 0.002 0.000 0.186 298 G HA3 -0.172 3.789 3.960 0.002 0.000 0.186 298 G C 0.441 175.316 174.900 -0.040 0.000 1.002 298 G CA 0.214 45.282 45.100 -0.052 0.000 0.723 298 G HN 0.907 nan 8.290 nan 0.000 0.481 299 S N -0.641 115.027 115.700 -0.054 0.000 3.695 299 S HA -0.219 4.252 4.470 0.002 0.000 0.310 299 S C 0.796 175.374 174.600 -0.037 0.000 1.166 299 S CA 1.133 59.300 58.200 -0.055 0.000 0.882 299 S CB -2.375 60.774 63.200 -0.085 0.000 0.949 299 S HN 2.080 nan 8.310 nan 0.000 0.540 300 I N 0.154 120.713 120.570 -0.019 0.000 3.494 300 I HA 0.623 4.794 4.170 0.002 0.000 0.266 300 I C 1.504 177.614 176.117 -0.011 0.000 1.264 300 I CA 0.175 61.467 61.300 -0.013 0.000 1.230 300 I CB -0.515 37.481 38.000 -0.007 0.000 1.420 300 I HN 0.198 nan 8.210 nan 0.000 0.675 301 G N -0.011 108.785 108.800 -0.007 0.000 2.590 301 G HA2 0.404 4.365 3.960 0.002 0.000 0.276 301 G HA3 0.404 4.365 3.960 0.002 0.000 0.276 301 G C 0.737 175.641 174.900 0.007 0.000 1.337 301 G CA 0.781 45.881 45.100 0.001 0.000 1.030 301 G HN 1.926 nan 8.290 nan 0.000 0.534 302 A N -2.604 120.226 122.820 0.016 0.000 1.475 302 A HA -0.226 4.095 4.320 0.002 0.000 0.222 302 A C 1.498 179.097 177.584 0.026 0.000 0.487 302 A CA 2.751 54.799 52.037 0.018 0.000 1.107 302 A CB -2.002 17.002 19.000 0.007 0.000 1.460 302 A HN 2.187 nan 8.150 nan 0.000 0.719 303 T N -3.775 110.792 114.554 0.020 0.000 3.604 303 T HA 0.608 4.959 4.350 0.002 0.000 0.305 303 T C 0.826 175.539 174.700 0.022 0.000 0.978 303 T CA 0.881 62.996 62.100 0.026 0.000 0.999 303 T CB 0.272 69.151 68.868 0.018 0.000 1.204 303 T HN 1.999 nan 8.240 nan 0.000 0.476 304 G N 1.185 109.992 108.800 0.012 0.000 2.917 304 G HA2 0.260 4.221 3.960 0.002 0.000 0.202 304 G HA3 0.260 4.221 3.960 0.002 0.000 0.202 304 G C 0.720 175.600 174.900 -0.032 0.000 1.302 304 G CA 0.065 45.160 45.100 -0.010 0.000 0.685 304 G HN 0.357 nan 8.290 nan 0.000 0.914 305 M N 2.039 121.618 119.600 -0.035 0.000 2.371 305 M HA 0.276 4.758 4.480 0.002 0.000 0.246 305 M C 0.818 177.110 176.300 -0.013 0.000 1.103 305 M CA -0.029 55.237 55.300 -0.058 0.000 1.010 305 M CB 0.147 32.704 32.600 -0.071 0.000 1.457 305 M HN 0.334 nan 8.290 nan 0.000 0.486 306 Q N 0.052 119.866 119.800 0.023 0.000 2.839 306 Q HA 0.028 4.369 4.340 0.002 0.000 0.229 306 Q C 0.590 176.662 176.000 0.120 0.000 1.140 306 Q CA 0.575 56.415 55.803 0.062 0.000 1.077 306 Q CB -0.367 28.414 28.738 0.071 0.000 1.335 306 Q HN 0.110 nan 8.270 nan 0.000 0.610 307 S N -0.914 114.881 115.700 0.159 0.000 2.556 307 S HA 0.016 4.487 4.470 0.002 0.000 0.216 307 S C 1.138 175.912 174.600 0.290 0.000 0.970 307 S CA -0.190 58.174 58.200 0.273 0.000 0.912 307 S CB 0.031 63.400 63.200 0.282 0.000 0.790 307 S HN 0.519 nan 8.310 nan 0.000 0.504 308 K N 1.573 122.101 120.400 0.213 0.000 2.189 308 K HA -0.194 4.127 4.320 0.002 0.000 0.207 308 K C 1.525 178.271 176.600 0.243 0.000 1.046 308 K CA 1.490 57.890 56.287 0.189 0.000 0.928 308 K CB -0.370 32.225 32.500 0.157 0.000 0.720 308 K HN 0.500 nan 8.250 nan 0.000 0.458 309 F N -0.037 119.999 119.950 0.143 0.000 2.179 309 F HA -0.055 4.474 4.527 0.002 0.000 0.292 309 F C 2.050 177.945 175.800 0.159 0.000 1.089 309 F CA 0.650 58.733 58.000 0.137 0.000 1.295 309 F CB -0.598 38.462 39.000 0.101 0.000 1.041 309 F HN -0.021 nan 8.300 nan 0.000 0.487 310 F N 2.532 122.633 119.950 0.252 0.000 2.000 310 F HA -0.203 4.325 4.527 0.002 0.000 0.296 310 F C 1.821 177.587 175.800 -0.057 0.000 1.159 310 F CA 1.977 60.028 58.000 0.085 0.000 1.183 310 F CB -1.218 37.930 39.000 0.248 0.000 0.959 310 F HN 0.230 nan 8.300 nan 0.000 0.490 311 E N 0.253 120.471 120.200 0.029 0.000 2.860 311 E HA 0.027 4.378 4.350 0.002 0.000 0.318 311 E C 0.447 176.992 176.600 -0.092 0.000 1.481 311 E CA 0.299 56.630 56.400 -0.115 0.000 1.613 311 E CB -0.760 28.958 29.700 0.030 0.000 1.279 311 E HN 0.499 nan 8.360 nan 0.000 0.489 312 N N 0.459 119.057 118.700 -0.171 0.000 2.143 312 N HA -0.072 4.669 4.740 0.002 0.000 0.294 312 N C 0.861 176.246 175.510 -0.209 0.000 0.929 312 N CA 0.655 53.624 53.050 -0.133 0.000 0.723 312 N CB 0.023 38.501 38.487 -0.016 0.000 1.981 312 N HN 0.176 nan 8.380 nan 0.000 0.854 313 T N 0.948 115.327 114.554 -0.291 0.000 2.915 313 T HA 0.016 4.367 4.350 0.002 0.000 0.269 313 T C 1.881 176.455 174.700 -0.210 0.000 1.071 313 T CA 1.340 63.295 62.100 -0.241 0.000 1.132 313 T CB 0.172 68.707 68.868 -0.556 0.000 0.878 313 T HN 0.027 nan 8.240 nan 0.000 0.479 314 V N 1.622 121.369 119.914 -0.278 0.000 2.273 314 V HA -0.018 4.103 4.120 0.002 0.000 0.242 314 V C 2.906 178.891 176.094 -0.182 0.000 1.035 314 V CA 1.407 63.568 62.300 -0.230 0.000 1.013 314 V CB -1.244 30.394 31.823 -0.309 0.000 0.652 314 V HN 0.469 nan 8.190 nan 0.000 0.452 315 A N -0.563 122.145 122.820 -0.185 0.000 2.084 315 A HA -0.317 4.004 4.320 0.002 0.000 0.221 315 A C 2.090 179.565 177.584 -0.183 0.000 1.161 315 A CA 2.155 54.099 52.037 -0.155 0.000 0.653 315 A CB -0.517 18.402 19.000 -0.135 0.000 0.802 315 A HN 0.642 nan 8.150 nan 0.000 0.457 316 D N -0.846 119.411 120.400 -0.239 0.000 2.262 316 D HA 0.043 4.684 4.640 0.002 0.000 0.212 316 D C 1.799 177.994 176.300 -0.176 0.000 0.964 316 D CA 0.366 54.186 54.000 -0.300 0.000 0.875 316 D CB 0.052 40.489 40.800 -0.604 0.000 0.996 316 D HN 0.443 nan 8.370 nan 0.000 0.497 317 I N 1.289 121.792 120.570 -0.113 0.000 2.454 317 I HA -0.218 3.953 4.170 0.002 0.000 0.254 317 I C 2.579 178.660 176.117 -0.061 0.000 1.156 317 I CA 0.439 61.712 61.300 -0.044 0.000 1.433 317 I CB -0.124 37.870 38.000 -0.010 0.000 1.082 317 I HN 0.122 nan 8.210 nan 0.000 0.432 318 M N 0.014 119.563 119.600 -0.085 0.000 2.149 318 M HA -0.146 4.335 4.480 0.002 0.000 0.261 318 M C 1.218 177.477 176.300 -0.069 0.000 1.064 318 M CA 1.486 56.742 55.300 -0.075 0.000 1.102 318 M CB 0.122 32.673 32.600 -0.083 0.000 1.369 318 M HN 0.079 nan 8.290 nan 0.000 0.408 326 E N -0.055 120.125 120.200 -0.034 0.000 2.872 326 E HA 0.197 4.548 4.350 0.002 0.000 0.221 326 E C 0.270 176.850 176.600 -0.034 0.000 1.119 326 E CA -0.480 55.898 56.400 -0.037 0.000 1.048 326 E CB 0.484 30.163 29.700 -0.035 0.000 2.574 326 E HN -0.074 nan 8.360 nan 0.000 0.568 327 L N 3.200 124.407 121.223 -0.028 0.000 2.685 327 L HA -0.186 4.156 4.340 0.002 0.000 0.305 327 L C 1.577 178.440 176.870 -0.012 0.000 1.258 327 L CA 0.779 55.608 54.840 -0.019 0.000 0.876 327 L CB -0.011 42.039 42.059 -0.016 0.000 1.124 327 L HN 0.491 nan 8.230 nan 0.000 0.507 328 K N 3.130 123.528 120.400 -0.004 0.000 2.037 328 K HA -0.322 3.999 4.320 0.002 0.000 0.229 328 K C 1.668 178.287 176.600 0.032 0.000 1.040 328 K CA 2.793 59.089 56.287 0.014 0.000 0.981 328 K CB -0.604 31.922 32.500 0.044 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.123 117.122 121.223 0.037 0.000 4.252 329 L HA -0.434 3.907 4.340 0.002 0.000 0.370 329 L C 0.884 177.806 176.870 0.087 0.000 0.743 329 L CA 3.279 58.151 54.840 0.054 0.000 2.767 329 L CB -1.031 41.065 42.059 0.061 0.000 0.809 329 L HN 0.357 nan 8.230 nan 0.000 0.696 330 R N -1.468 119.093 120.500 0.102 0.000 1.384 330 R HA -0.318 4.023 4.340 0.002 0.000 0.053 330 R C 1.624 178.030 176.300 0.176 0.000 0.951 330 R CA 2.429 58.612 56.100 0.138 0.000 1.970 330 R CB -2.164 28.207 30.300 0.118 0.000 0.294 330 R HN 0.639 nan 8.270 nan 0.000 0.723 331 K N 1.058 121.564 120.400 0.177 0.000 2.184 331 K HA -0.166 4.155 4.320 0.002 0.000 0.210 331 K C 2.039 178.798 176.600 0.265 0.000 1.048 331 K CA 2.403 58.834 56.287 0.241 0.000 0.931 331 K CB -0.711 31.938 32.500 0.248 0.000 0.718 331 K HN 0.575 nan 8.250 nan 0.000 0.465 332 A N 0.526 123.497 122.820 0.250 0.000 1.881 332 A HA -0.258 4.063 4.320 0.002 0.000 0.219 332 A C 2.180 179.982 177.584 0.364 0.000 1.215 332 A CA 2.217 54.448 52.037 0.323 0.000 0.648 332 A CB -0.824 18.376 19.000 0.334 0.000 0.832 332 A HN 0.268 nan 8.150 nan 0.000 0.455 333 L N -3.121 118.216 121.223 0.190 0.000 2.068 333 L HA -0.090 4.252 4.340 0.002 0.000 0.204 333 L C 2.564 179.542 176.870 0.181 0.000 1.076 333 L CA 1.395 56.280 54.840 0.075 0.000 0.753 333 L CB -0.732 41.219 42.059 -0.180 0.000 0.910 333 L HN 0.526 nan 8.230 nan 0.000 0.439 334 Y N 1.493 121.865 120.300 0.120 0.000 2.241 334 Y HA -0.253 4.298 4.550 0.002 0.000 0.286 334 Y C 1.923 177.876 175.900 0.089 0.000 1.166 334 Y CA 1.531 59.704 58.100 0.120 0.000 1.203 334 Y CB -0.197 38.333 38.460 0.116 0.000 0.977 334 Y HN 0.229 nan 8.280 nan 0.000 0.529 335 N N 0.274 119.048 118.700 0.122 0.000 2.295 335 N HA 0.073 4.814 4.740 0.002 0.000 0.221 335 N C -0.393 175.127 175.510 0.017 0.000 1.129 335 N CA 0.288 53.346 53.050 0.013 0.000 0.836 335 N CB 0.273 38.796 38.487 0.059 0.000 1.040 335 N HN 0.099 nan 8.380 nan 0.000 0.494 336 S N 0.369 116.100 115.700 0.051 0.000 2.713 336 S HA 0.377 4.848 4.470 0.002 0.000 0.283 336 S C 0.114 174.718 174.600 0.007 0.000 1.161 336 S CA -0.609 57.652 58.200 0.102 0.000 0.999 336 S CB 1.830 65.159 63.200 0.214 0.000 1.039 336 S HN 0.126 nan 8.310 nan 0.000 0.548 337 E N 0.910 121.149 120.200 0.064 0.000 2.224 337 E HA 0.452 4.803 4.350 0.002 0.000 0.265 337 E C -0.923 175.826 176.600 0.249 0.000 0.878 337 E CA -0.254 56.199 56.400 0.088 0.000 0.759 337 E CB 2.103 31.957 29.700 0.257 0.000 1.164 337 E HN 0.463 nan 8.360 nan 0.000 0.414 338 M N 3.087 122.780 119.600 0.156 0.000 2.724 338 M HA 0.470 4.951 4.480 0.002 0.000 0.310 338 M C -1.538 174.821 176.300 0.097 0.000 1.217 338 M CA -0.904 54.481 55.300 0.143 0.000 0.894 338 M CB 1.280 33.879 32.600 -0.002 0.000 1.719 338 M HN 0.465 nan 8.290 nan 0.000 0.479 339 L N 2.301 123.486 121.223 -0.063 0.000 2.625 339 L HA 0.331 4.672 4.340 0.002 0.000 0.255 339 L C -0.559 176.170 176.870 -0.235 0.000 1.493 339 L CA 0.182 54.876 54.840 -0.243 0.000 0.796 339 L CB 0.882 42.606 42.059 -0.558 0.000 1.064 339 L HN 0.759 nan 8.230 nan 0.000 0.516 340 S N 0.751 116.362 115.700 -0.149 0.000 2.507 340 S HA 0.257 4.728 4.470 0.002 0.000 0.299 340 S C 0.502 175.022 174.600 -0.133 0.000 1.214 340 S CA 0.050 58.168 58.200 -0.137 0.000 1.137 340 S CB -0.184 62.954 63.200 -0.103 0.000 1.009 340 S HN 0.594 nan 8.310 nan 0.000 0.512 341 S N 3.718 119.336 115.700 -0.137 0.000 2.638 341 S HA 0.770 5.241 4.470 0.002 0.000 0.298 341 S C -0.983 173.590 174.600 -0.046 0.000 1.111 341 S CA -0.808 57.342 58.200 -0.085 0.000 1.027 341 S CB 1.831 65.028 63.200 -0.005 0.000 1.064 341 S HN 0.705 nan 8.310 nan 0.000 0.525 342 D N 0.160 120.542 120.400 -0.030 0.000 2.745 342 D HA 0.259 4.900 4.640 0.002 0.000 0.221 342 D C -0.311 175.981 176.300 -0.013 0.000 1.237 342 D CA -0.522 53.472 54.000 -0.009 0.000 0.781 342 D CB 1.846 42.682 40.800 0.060 0.000 1.575 342 D HN 0.723 nan 8.370 nan 0.000 0.482 343 V N 0.900 120.807 119.914 -0.012 0.000 3.061 343 V HA 0.535 4.656 4.120 0.002 0.000 0.306 343 V C 0.299 176.378 176.094 -0.025 0.000 1.118 343 V CA 0.026 62.315 62.300 -0.018 0.000 1.231 343 V CB 0.528 32.343 31.823 -0.015 0.000 0.956 343 V HN 0.462 nan 8.190 nan 0.000 0.499 344 S N 1.677 117.357 115.700 -0.034 0.000 2.677 344 S HA 0.841 5.312 4.470 0.002 0.000 0.304 344 S C 0.011 174.580 174.600 -0.051 0.000 1.108 344 S CA -0.207 57.967 58.200 -0.043 0.000 0.944 344 S CB 1.737 64.914 63.200 -0.038 0.000 1.127 344 S HN 1.494 nan 8.310 nan 0.000 0.511 345 A N 1.063 123.846 122.820 -0.062 0.000 2.354 345 A HA 0.677 4.998 4.320 0.002 0.000 0.281 345 A C 0.286 177.830 177.584 -0.066 0.000 1.174 345 A CA -0.479 51.514 52.037 -0.073 0.000 0.828 345 A CB -0.401 18.547 19.000 -0.087 0.000 1.099 345 A HN 0.967 nan 8.150 nan 0.000 0.516 346 A N 2.394 125.177 122.820 -0.061 0.000 2.340 346 A HA 0.546 4.868 4.320 0.002 0.000 0.268 346 A C -0.091 177.439 177.584 -0.089 0.000 1.100 346 A CA -0.486 51.515 52.037 -0.060 0.000 0.803 346 A CB 0.003 18.994 19.000 -0.014 0.000 1.043 346 A HN 1.083 nan 8.150 nan 0.000 0.488 347 F N 2.262 122.007 119.950 -0.341 0.000 2.590 347 F HA 0.112 4.640 4.527 0.002 0.000 0.389 347 F C 0.334 176.044 175.800 -0.150 0.000 1.049 347 F CA 0.498 58.289 58.000 -0.348 0.000 1.199 347 F CB 0.357 38.890 39.000 -0.778 0.000 1.058 347 F HN 0.570 nan 8.300 nan 0.000 0.556 348 D N 9.070 129.107 120.400 -0.605 0.000 2.280 348 D HA 0.214 4.855 4.640 0.002 0.000 0.236 348 D C -1.765 174.262 176.300 -0.456 0.000 1.082 348 D CA -2.216 51.591 54.000 -0.320 0.000 0.834 348 D CB 1.881 42.602 40.800 -0.132 0.000 1.100 348 D HN 0.299 nan 8.370 nan 0.000 0.486 349 P HA -0.062 nan 4.420 nan 0.000 0.236 349 P C 0.557 177.799 177.300 -0.097 0.000 1.172 349 P CA 0.424 63.527 63.100 0.005 0.000 0.759 349 P CB 0.634 32.419 31.700 0.141 0.000 0.843 350 N N -0.867 117.733 118.700 -0.166 0.000 2.409 350 N HA -0.022 4.719 4.740 0.002 0.000 0.174 350 N C -0.135 174.954 175.510 -0.703 0.000 1.037 350 N CA 0.772 53.599 53.050 -0.373 0.000 0.898 350 N CB 0.087 38.377 38.487 -0.328 0.000 1.010 350 N HN 0.286 nan 8.380 nan 0.000 0.445 351 Y N 0.350 120.538 120.300 -0.186 0.000 2.705 351 Y HA 0.327 4.878 4.550 0.001 0.000 0.355 351 Y C -1.769 173.956 175.900 -0.291 0.000 1.039 351 Y CA -1.601 56.392 58.100 -0.177 0.000 1.233 351 Y CB 1.675 40.046 38.460 -0.149 0.000 1.103 351 Y HN -0.011 nan 8.280 nan 0.000 0.624 352 P HA -0.059 nan 4.420 nan 0.000 0.220 352 P C 0.434 177.777 177.300 0.071 0.000 1.154 352 P CA 1.071 64.106 63.100 -0.109 0.000 0.830 352 P CB 0.599 32.406 31.700 0.178 0.000 0.803 353 N N 0.250 118.990 118.700 0.067 0.000 2.635 353 N HA -0.063 4.678 4.740 0.002 0.000 0.191 353 N C 1.585 177.133 175.510 0.064 0.000 1.155 353 N CA 0.375 53.472 53.050 0.078 0.000 0.927 353 N CB -0.412 38.113 38.487 0.062 0.000 0.976 353 N HN 0.104 nan 8.380 nan 0.000 0.448 354 V N -0.205 119.734 119.914 0.041 0.000 3.354 354 V HA 0.192 4.313 4.120 0.002 0.000 0.258 354 V C 0.623 176.737 176.094 0.033 0.000 1.159 354 V CA 0.597 62.909 62.300 0.021 0.000 1.125 354 V CB 0.094 31.907 31.823 -0.016 0.000 0.774 354 V HN 0.107 nan 8.190 nan 0.000 0.464 355 M N -0.687 118.958 119.600 0.076 0.000 2.662 355 M HA 0.402 4.883 4.480 0.002 0.000 0.310 355 M C 0.531 176.941 176.300 0.183 0.000 1.204 355 M CA -0.331 55.047 55.300 0.130 0.000 0.891 355 M CB 1.894 34.596 32.600 0.169 0.000 1.732 355 M HN -0.192 nan 8.290 nan 0.000 0.467 356 E N 1.028 121.315 120.200 0.146 0.000 2.463 356 E HA -0.063 4.288 4.350 0.002 0.000 0.191 356 E C 0.320 176.995 176.600 0.125 0.000 1.083 356 E CA 0.382 56.856 56.400 0.123 0.000 0.872 356 E CB 0.211 29.966 29.700 0.093 0.000 0.966 356 E HN 0.645 nan 8.360 nan 0.000 0.491 357 K N -0.055 120.446 120.400 0.168 0.000 11.088 357 K HA -0.281 4.040 4.320 0.002 0.000 0.518 357 K C 0.084 176.748 176.600 0.106 0.000 0.411 357 K CA 2.151 58.470 56.287 0.053 0.000 1.873 357 K CB -0.936 31.575 32.500 0.019 0.000 0.794 357 K HN 0.127 nan 8.250 nan 0.000 1.246 358 R N 1.144 121.686 120.500 0.069 0.000 2.694 358 R HA 0.206 4.547 4.340 0.002 0.000 0.268 358 R C 0.119 176.462 176.300 0.071 0.000 1.061 358 R CA 0.643 56.779 56.100 0.061 0.000 1.133 358 R CB 0.094 30.421 30.300 0.044 0.000 1.020 358 R HN 0.593 nan 8.270 nan 0.000 0.475 359 N N -0.131 118.592 118.700 0.038 0.000 2.776 359 N HA -0.158 4.583 4.740 0.002 0.000 0.249 359 N C -1.344 174.186 175.510 0.033 0.000 1.111 359 N CA 1.111 54.175 53.050 0.023 0.000 0.711 359 N CB -0.767 37.749 38.487 0.049 0.000 1.065 359 N HN 0.442 nan 8.380 nan 0.000 0.556 360 S N -0.460 115.280 115.700 0.066 0.000 2.541 360 S HA 0.698 5.169 4.470 0.002 0.000 0.280 360 S C 0.016 174.628 174.600 0.020 0.000 1.112 360 S CA -0.469 57.750 58.200 0.032 0.000 0.925 360 S CB 2.500 65.722 63.200 0.036 0.000 1.067 360 S HN 0.433 nan 8.310 nan 0.000 0.479 361 A N 2.055 124.853 122.820 -0.038 0.000 2.440 361 A HA 0.620 4.941 4.320 0.002 0.000 0.251 361 A C -1.264 176.262 177.584 -0.096 0.000 1.089 361 A CA 0.152 52.190 52.037 0.002 0.000 0.779 361 A CB -0.152 18.846 19.000 -0.004 0.000 1.022 361 A HN 0.690 nan 8.150 nan 0.000 0.492 362 Y N 0.663 120.979 120.300 0.027 0.000 2.429 362 Y HA 0.398 4.950 4.550 0.002 0.000 0.342 362 Y C 0.271 176.219 175.900 0.080 0.000 1.004 362 Y CA -0.671 57.470 58.100 0.068 0.000 1.075 362 Y CB 1.777 40.252 38.460 0.025 0.000 1.214 362 Y HN 0.590 nan 8.280 nan 0.000 0.455 363 L N 3.129 124.492 121.223 0.233 0.000 2.742 363 L HA 0.192 4.533 4.340 0.002 0.000 0.275 363 L C 0.933 177.948 176.870 0.241 0.000 1.141 363 L CA 1.292 56.254 54.840 0.203 0.000 0.987 363 L CB -0.510 41.667 42.059 0.198 0.000 1.319 363 L HN 1.060 nan 8.230 nan 0.000 0.478 364 G N 2.628 111.545 108.800 0.195 0.000 2.168 364 G HA2 -0.237 3.724 3.960 0.002 0.000 0.197 364 G HA3 -0.237 3.724 3.960 0.002 0.000 0.197 364 G C 0.682 175.637 174.900 0.093 0.000 0.997 364 G CA -0.208 45.007 45.100 0.190 0.000 0.658 364 G HN 0.582 nan 8.290 nan 0.000 0.513 365 K N 0.874 121.327 120.400 0.088 0.000 2.577 365 K HA 0.472 4.793 4.320 0.002 0.000 0.210 365 K C 1.285 177.882 176.600 -0.005 0.000 1.048 365 K CA 0.456 56.761 56.287 0.031 0.000 1.188 365 K CB 0.328 32.857 32.500 0.049 0.000 0.910 365 K HN 1.354 nan 8.250 nan 0.000 0.483 366 G N 1.676 110.467 108.800 -0.015 0.000 2.582 366 G HA2 -0.237 3.724 3.960 0.002 0.000 0.222 366 G HA3 -0.237 3.724 3.960 0.002 0.000 0.222 366 G C -0.643 174.282 174.900 0.041 0.000 1.311 366 G CA -0.823 44.275 45.100 -0.004 0.000 0.915 366 G HN 0.237 nan 8.290 nan 0.000 0.528 367 I N 0.089 120.710 120.570 0.085 0.000 2.638 367 I HA 0.471 4.642 4.170 0.002 0.000 0.286 367 I C 0.742 176.968 176.117 0.181 0.000 1.088 367 I CA -0.740 60.603 61.300 0.071 0.000 1.397 367 I CB 0.794 38.821 38.000 0.044 0.000 1.414 367 I HN 0.474 nan 8.210 nan 0.000 0.566 368 V N 7.406 127.355 119.914 0.058 0.000 2.539 368 V HA 0.344 4.465 4.120 0.002 0.000 0.292 368 V C -0.533 175.544 176.094 -0.028 0.000 1.045 368 V CA -0.345 62.008 62.300 0.089 0.000 0.945 368 V CB 1.305 33.137 31.823 0.015 0.000 0.993 368 V HN 0.434 nan 8.190 nan 0.000 0.464 369 F N 2.809 122.783 119.950 0.041 0.000 2.507 369 F HA 0.539 5.067 4.527 0.002 0.000 0.325 369 F C 0.337 176.112 175.800 -0.041 0.000 1.116 369 F CA -0.639 57.358 58.000 -0.004 0.000 0.930 369 F CB 1.943 40.934 39.000 -0.014 0.000 1.146 369 F HN 0.403 nan 8.300 nan 0.000 0.447 370 N N 3.972 122.697 118.700 0.041 0.000 2.573 370 N HA 0.139 4.880 4.740 0.002 0.000 0.262 370 N C 0.669 176.151 175.510 -0.046 0.000 1.029 370 N CA -0.421 52.597 53.050 -0.054 0.000 0.882 370 N CB 2.123 40.560 38.487 -0.083 0.000 1.204 370 N HN 0.675 nan 8.380 nan 0.000 0.519 371 K N 2.022 122.365 120.400 -0.094 0.000 2.032 371 K HA -0.148 4.173 4.320 0.002 0.000 0.209 371 K C -0.107 176.530 176.600 0.062 0.000 1.048 371 K CA 1.649 57.941 56.287 0.009 0.000 0.927 371 K CB 0.131 32.664 32.500 0.056 0.000 0.712 371 K HN 0.611 nan 8.250 nan 0.000 0.441 372 Y N -2.070 118.265 120.300 0.058 0.000 2.605 372 Y HA 0.535 5.086 4.550 0.001 0.000 0.343 372 Y C -1.235 174.685 175.900 0.033 0.000 1.036 372 Y CA -1.066 57.059 58.100 0.041 0.000 1.065 372 Y CB 1.794 40.273 38.460 0.031 0.000 1.288 372 Y HN -0.059 nan 8.280 nan 0.000 0.481 373 T N -0.788 113.895 114.554 0.215 0.000 3.424 373 T HA 0.603 4.954 4.350 0.002 0.000 0.293 373 T C -0.347 174.421 174.700 0.113 0.000 0.788 373 T CA -0.180 61.995 62.100 0.126 0.000 1.337 373 T CB 0.083 68.975 68.868 0.041 0.000 0.948 373 T HN 1.339 nan 8.240 nan 0.000 0.534 374 G N 1.217 110.094 108.800 0.129 0.000 3.302 374 G HA2 0.819 4.780 3.960 0.002 0.000 0.170 374 G HA3 0.819 4.780 3.960 0.002 0.000 0.170 374 G C -0.401 174.522 174.900 0.039 0.000 1.119 374 G CA -0.381 44.753 45.100 0.057 0.000 0.826 374 G HN 0.575 nan 8.290 nan 0.000 0.646 375 S N -1.130 114.579 115.700 0.014 0.000 4.333 375 S HA 0.374 4.845 4.470 0.002 0.000 0.203 375 S C 0.102 174.702 174.600 -0.000 0.000 1.107 375 S CA -0.699 57.505 58.200 0.006 0.000 1.753 375 S CB 0.180 63.375 63.200 -0.008 0.000 1.009 375 S HN 0.248 nan 8.310 nan 0.000 0.779 376 R N 2.337 122.831 120.500 -0.011 0.000 2.842 376 R HA 0.243 4.584 4.340 0.002 0.000 0.260 376 R C 0.501 176.784 176.300 -0.027 0.000 1.495 376 R CA 0.716 56.807 56.100 -0.015 0.000 1.024 376 R CB -1.221 29.069 30.300 -0.017 0.000 1.147 376 R HN 0.946 nan 8.270 nan 0.000 0.553 377 G N 2.118 110.898 108.800 -0.034 0.000 2.325 377 G HA2 -0.310 3.651 3.960 0.002 0.000 0.248 377 G HA3 -0.310 3.651 3.960 0.002 0.000 0.248 377 G C 0.272 175.122 174.900 -0.083 0.000 1.108 377 G CA 0.073 45.136 45.100 -0.062 0.000 0.881 377 G HN 0.686 nan 8.290 nan 0.000 0.494 378 K N -1.945 118.410 120.400 -0.075 0.000 3.274 378 K HA -0.227 4.094 4.320 0.002 0.000 0.300 378 K C 0.900 177.473 176.600 -0.045 0.000 1.230 378 K CA 1.009 57.255 56.287 -0.068 0.000 0.884 378 K CB -1.633 30.758 32.500 -0.181 0.000 1.242 378 K HN 1.269 nan 8.250 nan 0.000 0.467 379 S N 0.526 116.199 115.700 -0.045 0.000 2.537 379 S HA 0.341 4.813 4.470 0.002 0.000 0.286 379 S C 0.989 175.549 174.600 -0.068 0.000 1.299 379 S CA 0.824 58.990 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 0.765 nan 8.310 nan 0.000 0.494 380 G N 3.485 112.219 108.800 -0.110 0.000 2.387 380 G HA2 -0.112 3.849 3.960 0.002 0.000 0.270 380 G HA3 -0.112 3.849 3.960 0.002 0.000 0.270 380 G C 0.159 174.956 174.900 -0.171 0.000 0.957 380 G CA 0.044 45.035 45.100 -0.182 0.000 1.352 380 G HN 2.109 nan 8.290 nan 0.000 0.457 381 C N 0.014 119.214 119.300 -0.166 0.000 3.224 381 C HA 0.704 5.165 4.460 0.002 0.000 0.348 381 C C -0.139 174.858 174.990 0.013 0.000 1.242 381 C CA -1.162 57.832 59.018 -0.041 0.000 1.180 381 C CB 1.447 29.213 27.740 0.042 0.000 1.458 381 C HN 1.045 nan 8.230 nan 0.000 0.485 382 N N 0.942 119.710 118.700 0.114 0.000 2.514 382 N HA 0.348 5.089 4.740 0.002 0.000 0.277 382 N C -1.370 174.208 175.510 0.114 0.000 1.126 382 N CA 0.404 53.525 53.050 0.119 0.000 0.978 382 N CB 1.374 39.948 38.487 0.146 0.000 1.106 382 N HN 0.895 nan 8.380 nan 0.000 0.461 383 D N 1.912 122.373 120.400 0.102 0.000 2.453 383 D HA 0.390 5.031 4.640 0.002 0.000 0.238 383 D C -0.541 175.829 176.300 0.117 0.000 1.088 383 D CA -0.425 53.654 54.000 0.132 0.000 0.854 383 D CB 1.095 41.959 40.800 0.108 0.000 1.076 383 D HN 0.618 nan 8.370 nan 0.000 0.533 384 A N 4.071 126.973 122.820 0.136 0.000 2.498 384 A HA 0.183 4.504 4.320 0.002 0.000 0.239 384 A C 0.417 178.086 177.584 0.143 0.000 1.068 384 A CA -0.244 51.882 52.037 0.148 0.000 0.766 384 A CB 0.156 19.271 19.000 0.192 0.000 1.003 384 A HN 0.652 nan 8.150 nan 0.000 0.497 385 N N 3.698 122.483 118.700 0.141 0.000 2.520 385 N HA 0.168 4.909 4.740 0.002 0.000 0.273 385 N C -1.657 173.935 175.510 0.136 0.000 1.155 385 N CA -1.389 51.733 53.050 0.120 0.000 0.967 385 N CB 0.951 39.495 38.487 0.094 0.000 1.092 385 N HN 0.438 nan 8.380 nan 0.000 0.457 386 P HA -0.184 nan 4.420 nan 0.000 0.215 386 P C 0.918 178.250 177.300 0.054 0.000 1.153 386 P CA 1.509 64.647 63.100 0.063 0.000 0.853 386 P CB 0.331 32.062 31.700 0.052 0.000 0.788 387 E N -0.221 120.022 120.200 0.072 0.000 2.097 387 E HA -0.244 4.107 4.350 0.002 0.000 0.196 387 E C 2.206 178.867 176.600 0.102 0.000 1.000 387 E CA 1.315 57.757 56.400 0.069 0.000 0.804 387 E CB -1.674 28.070 29.700 0.073 0.000 0.740 387 E HN 0.319 nan 8.360 nan 0.000 0.454 388 Y N 1.723 122.024 120.300 0.002 0.000 2.263 388 Y HA -0.007 4.544 4.550 0.002 0.000 0.292 388 Y C 2.294 178.187 175.900 -0.012 0.000 1.130 388 Y CA 0.765 58.871 58.100 0.010 0.000 1.179 388 Y CB -0.239 38.237 38.460 0.027 0.000 0.998 388 Y HN -0.105 nan 8.280 nan 0.000 0.532 389 I N 0.021 120.551 120.570 -0.067 0.000 2.142 389 I HA -0.353 3.818 4.170 0.002 0.000 0.240 389 I C 2.699 178.631 176.117 -0.308 0.000 1.078 389 I CA 1.332 62.492 61.300 -0.232 0.000 1.343 389 I CB -0.939 36.993 38.000 -0.114 0.000 1.046 389 I HN 0.286 nan 8.210 nan 0.000 0.405 390 A N 0.477 123.192 122.820 -0.176 0.000 1.903 390 A HA -0.267 4.054 4.320 0.002 0.000 0.219 390 A C 2.251 179.721 177.584 -0.190 0.000 1.191 390 A CA 1.869 53.810 52.037 -0.160 0.000 0.638 390 A CB -0.591 18.366 19.000 -0.072 0.000 0.823 390 A HN 0.388 nan 8.150 nan 0.000 0.451 391 E N -0.070 120.032 120.200 -0.164 0.000 2.038 391 E HA -0.193 4.158 4.350 0.002 0.000 0.195 391 E C 2.087 178.558 176.600 -0.214 0.000 1.000 391 E CA 1.326 57.640 56.400 -0.143 0.000 0.803 391 E CB -0.544 29.107 29.700 -0.081 0.000 0.750 391 E HN 0.696 nan 8.360 nan 0.000 0.448 392 L N 0.360 121.367 121.223 -0.360 0.000 2.079 392 L HA -0.221 4.120 4.340 0.002 0.000 0.210 392 L C 2.697 179.292 176.870 -0.458 0.000 1.081 392 L CA 1.254 55.865 54.840 -0.381 0.000 0.752 392 L CB -0.376 41.373 42.059 -0.518 0.000 0.896 392 L HN 0.074 nan 8.230 nan 0.000 0.433 393 R N -0.378 119.794 120.500 -0.547 0.000 2.088 393 R HA -0.197 4.144 4.340 0.002 0.000 0.232 393 R C 2.451 178.596 176.300 -0.259 0.000 1.136 393 R CA 1.641 57.402 56.100 -0.564 0.000 0.926 393 R CB -0.482 29.564 30.300 -0.423 0.000 0.837 393 R HN 0.246 nan 8.270 nan 0.000 0.429 394 R N 1.056 121.457 120.500 -0.165 0.000 2.112 394 R HA -0.209 4.132 4.340 0.002 0.000 0.242 394 R C 2.244 178.510 176.300 -0.056 0.000 1.137 394 R CA 2.012 58.066 56.100 -0.077 0.000 0.944 394 R CB -0.446 29.818 30.300 -0.061 0.000 0.857 394 R HN 0.230 nan 8.270 nan 0.000 0.435 395 I N 0.859 121.387 120.570 -0.069 0.000 2.127 395 I HA -0.302 3.869 4.170 0.002 0.000 0.241 395 I C 1.897 178.010 176.117 -0.007 0.000 1.075 395 I CA 1.238 62.526 61.300 -0.021 0.000 1.334 395 I CB -0.258 37.752 38.000 0.016 0.000 1.040 395 I HN 0.216 nan 8.210 nan 0.000 0.405 396 L N 0.339 121.530 121.223 -0.053 0.000 2.737 396 L HA -0.029 4.312 4.340 0.002 0.000 0.246 396 L C 1.693 178.608 176.870 0.075 0.000 1.153 396 L CA 0.154 54.994 54.840 -0.001 0.000 0.920 396 L CB -0.436 41.569 42.059 -0.089 0.000 1.090 396 L HN 0.180 nan 8.230 nan 0.000 0.430 397 S N -1.348 114.381 115.700 0.048 0.000 2.691 397 S HA -0.002 4.469 4.470 0.002 0.000 0.241 397 S C 1.861 176.492 174.600 0.051 0.000 1.077 397 S CA -0.241 58.006 58.200 0.078 0.000 0.900 397 S CB 0.269 63.506 63.200 0.062 0.000 0.805 397 S HN 0.265 nan 8.310 nan 0.000 0.529 398 K N 1.945 122.364 120.400 0.032 0.000 1.969 398 K HA -0.097 4.224 4.320 0.002 0.000 0.216 398 K C 1.023 177.643 176.600 0.034 0.000 1.048 398 K CA 1.494 57.797 56.287 0.027 0.000 0.948 398 K CB -0.374 32.137 32.500 0.019 0.000 0.726 398 K HN 0.163 nan 8.250 nan 0.000 0.442 399 E N 1.566 121.789 120.200 0.037 0.000 2.526 399 E HA -0.054 4.297 4.350 0.002 0.000 0.198 399 E C 0.880 177.507 176.600 0.045 0.000 1.091 399 E CA 0.373 56.797 56.400 0.040 0.000 0.880 399 E CB -0.200 29.525 29.700 0.041 0.000 0.873 399 E HN 0.445 nan 8.360 nan 0.000 0.527 400 S N -0.844 114.888 115.700 0.053 0.000 3.973 400 S HA -0.301 4.170 4.470 0.002 0.000 0.627 400 S C -0.161 174.486 174.600 0.078 0.000 2.126 400 S CA 0.758 58.995 58.200 0.060 0.000 4.069 400 S CB -0.881 62.349 63.200 0.050 0.000 0.220 400 S HN 0.390 nan 8.310 nan 0.000 0.739 401 V N 0.595 120.542 119.914 0.056 0.000 3.401 401 V HA -0.115 4.006 4.120 0.002 0.000 0.488 401 V C -0.231 175.929 176.094 0.110 0.000 0.682 401 V CA 0.745 63.077 62.300 0.054 0.000 2.033 401 V CB -1.584 30.277 31.823 0.063 0.000 2.477 401 V HN 0.973 nan 8.190 nan 0.000 0.503 402 N N 5.843 124.560 118.700 0.028 0.000 2.499 402 N HA 0.743 5.484 4.740 0.002 0.000 0.281 402 N C -0.343 175.242 175.510 0.125 0.000 1.098 402 N CA -0.292 52.750 53.050 -0.013 0.000 0.979 402 N CB 0.871 39.282 38.487 -0.126 0.000 1.121 402 N HN 0.801 nan 8.380 nan 0.000 0.466 403 W N 0.916 122.240 121.300 0.041 0.000 3.033 403 W HA 0.535 5.196 4.660 0.001 0.000 0.336 403 W C -1.300 175.288 176.519 0.116 0.000 1.173 403 W CA -0.958 56.448 57.345 0.101 0.000 1.185 403 W CB 0.695 30.217 29.460 0.104 0.000 1.425 403 W HN 0.505 nan 8.180 nan 0.000 0.536 404 Q N 0.925 120.919 119.800 0.322 0.000 2.379 404 Q HA 0.541 4.882 4.340 0.002 0.000 0.278 404 Q C -1.679 174.450 176.000 0.214 0.000 1.068 404 Q CA -0.690 55.138 55.803 0.041 0.000 0.816 404 Q CB 2.643 31.319 28.738 -0.103 0.000 1.387 404 Q HN 0.378 nan 8.270 nan 0.000 0.413 405 T N 0.369 114.951 114.554 0.046 0.000 2.867 405 T HA 0.811 5.162 4.350 0.002 0.000 0.282 405 T C -1.052 173.635 174.700 -0.021 0.000 1.000 405 T CA 0.077 62.242 62.100 0.108 0.000 1.042 405 T CB 1.144 70.097 68.868 0.141 0.000 0.973 405 T HN 0.741 nan 8.240 nan 0.000 0.465 406 A N 3.552 126.367 122.820 -0.008 0.000 2.532 406 A HA 0.847 5.168 4.320 0.002 0.000 0.290 406 A C -0.971 176.566 177.584 -0.079 0.000 1.143 406 A CA -0.748 51.267 52.037 -0.036 0.000 0.728 406 A CB 1.676 20.664 19.000 -0.020 0.000 1.317 406 A HN 0.793 nan 8.150 nan 0.000 0.414 407 E N -0.222 119.944 120.200 -0.056 0.000 2.314 407 E HA 0.460 4.811 4.350 0.002 0.000 0.272 407 E C -1.859 174.731 176.600 -0.017 0.000 0.884 407 E CA -0.772 55.590 56.400 -0.063 0.000 0.753 407 E CB 1.891 31.584 29.700 -0.012 0.000 1.213 407 E HN 0.532 nan 8.360 nan 0.000 0.432 408 L N 4.238 125.455 121.223 -0.009 0.000 2.404 408 L HA 0.397 4.738 4.340 0.002 0.000 0.277 408 L C 0.070 176.946 176.870 0.009 0.000 1.184 408 L CA 1.137 55.972 54.840 -0.008 0.000 1.013 408 L CB -0.128 41.922 42.059 -0.015 0.000 1.318 408 L HN 0.688 nan 8.230 nan 0.000 0.435 409 G N 3.724 112.531 108.800 0.012 0.000 2.750 409 G HA2 -0.248 3.713 3.960 0.002 0.000 0.686 409 G HA3 -0.248 3.713 3.960 0.002 0.000 0.686 409 G C -0.407 174.520 174.900 0.045 0.000 1.395 409 G CA -0.230 44.884 45.100 0.022 0.000 0.918 409 G HN 0.959 nan 8.290 nan 0.000 0.594 410 K N 1.952 122.383 120.400 0.052 0.000 2.320 410 K HA 0.367 4.688 4.320 0.002 0.000 0.273 410 K C 1.678 178.310 176.600 0.052 0.000 1.146 410 K CA -0.178 56.145 56.287 0.059 0.000 1.144 410 K CB 0.266 32.801 32.500 0.059 0.000 0.878 410 K HN 1.342 nan 8.250 nan 0.000 0.458 411 V N 1.708 121.661 119.914 0.065 0.000 0.689 411 V HA -0.450 3.671 4.120 0.002 0.000 0.092 411 V C 0.994 177.112 176.094 0.040 0.000 0.824 411 V CA 2.095 64.430 62.300 0.058 0.000 3.107 411 V CB -0.868 30.982 31.823 0.045 0.000 0.218 411 V HN 0.980 nan 8.190 nan 0.000 0.142 412 D N 0.691 121.107 120.400 0.027 0.000 2.924 412 D HA 0.032 4.673 4.640 0.002 0.000 0.239 412 D C 1.219 177.527 176.300 0.014 0.000 1.198 412 D CA 0.392 54.402 54.000 0.016 0.000 0.958 412 D CB 0.383 41.189 40.800 0.011 0.000 1.169 412 D HN 0.448 nan 8.370 nan 0.000 0.438 413 Q N -0.261 119.548 119.800 0.015 0.000 2.263 413 Q HA 0.203 4.544 4.340 0.002 0.000 0.218 413 Q C 1.094 177.092 176.000 -0.004 0.000 0.992 413 Q CA 0.259 56.066 55.803 0.006 0.000 0.844 413 Q CB -0.371 28.371 28.738 0.008 0.000 1.126 413 Q HN 0.272 nan 8.270 nan 0.000 0.547 414 G N -0.497 108.299 108.800 -0.008 0.000 2.511 414 G HA2 0.528 4.489 3.960 0.002 0.000 0.316 414 G HA3 0.528 4.489 3.960 0.002 0.000 0.316 414 G C -0.381 174.513 174.900 -0.010 0.000 1.210 414 G CA 0.076 45.165 45.100 -0.019 0.000 0.969 414 G HN 0.293 nan 8.290 nan 0.000 0.492 415 G N -1.846 106.944 108.800 -0.016 0.000 2.461 415 G HA2 0.702 4.663 3.960 0.002 0.000 0.329 415 G HA3 0.702 4.663 3.960 0.002 0.000 0.329 415 G C -0.224 174.671 174.900 -0.008 0.000 1.170 415 G CA -0.026 45.069 45.100 -0.008 0.000 0.935 415 G HN 1.057 nan 8.290 nan 0.000 0.492 416 G N -2.286 106.516 108.800 0.003 0.000 2.694 416 G HA2 0.755 4.716 3.960 0.002 0.000 0.290 416 G HA3 0.755 4.716 3.960 0.002 0.000 0.290 416 G C -0.598 174.313 174.900 0.019 0.000 1.386 416 G CA -0.255 44.850 45.100 0.009 0.000 0.872 416 G HN 1.663 nan 8.290 nan 0.000 0.475 417 G N -0.077 108.743 108.800 0.033 0.000 2.213 417 G HA2 0.557 4.518 3.960 0.002 0.000 0.249 417 G HA3 0.557 4.518 3.960 0.002 0.000 0.249 417 G C -0.345 174.605 174.900 0.084 0.000 2.618 417 G CA 0.297 45.436 45.100 0.066 0.000 0.788 417 G HN 1.238 nan 8.290 nan 0.000 0.498 418 T N -0.209 114.409 114.554 0.107 0.000 2.927 418 T HA 0.598 4.949 4.350 0.002 0.000 0.281 418 T C 1.672 176.403 174.700 0.052 0.000 0.998 418 T CA -0.454 61.687 62.100 0.068 0.000 1.019 418 T CB 1.487 70.383 68.868 0.046 0.000 1.061 418 T HN 1.123 nan 8.240 nan 0.000 0.518 419 I N -0.830 119.708 120.570 -0.054 0.000 3.620 419 I HA 0.359 4.530 4.170 0.002 0.000 0.305 419 I C 1.891 177.857 176.117 -0.252 0.000 1.243 419 I CA -0.275 60.896 61.300 -0.215 0.000 1.196 419 I CB -0.806 37.093 38.000 -0.168 0.000 1.004 419 I HN 0.670 nan 8.210 nan 0.000 0.487 420 A N 2.002 124.753 122.820 -0.115 0.000 1.930 420 A HA -0.181 4.140 4.320 0.002 0.000 0.217 420 A C 2.193 179.728 177.584 -0.081 0.000 1.175 420 A CA 1.598 53.588 52.037 -0.078 0.000 0.627 420 A CB -0.894 18.108 19.000 0.002 0.000 0.815 420 A HN 0.782 nan 8.150 nan 0.000 0.443 421 Y N -0.770 119.500 120.300 -0.051 0.000 2.439 421 Y HA 0.051 4.602 4.550 0.002 0.000 0.292 421 Y C 1.653 177.500 175.900 -0.089 0.000 1.130 421 Y CA 0.714 58.780 58.100 -0.058 0.000 1.254 421 Y CB -0.702 37.731 38.460 -0.045 0.000 1.000 421 Y HN 0.208 nan 8.280 nan 0.000 0.554 422 I N 0.408 120.471 120.570 -0.845 0.000 2.264 422 I HA -0.274 3.897 4.170 0.002 0.000 0.248 422 I C 2.104 178.010 176.117 -0.351 0.000 1.111 422 I CA 1.545 62.460 61.300 -0.642 0.000 1.382 422 I CB -0.266 37.356 38.000 -0.629 0.000 1.060 422 I HN 0.330 nan 8.210 nan 0.000 0.418 423 L N -0.123 120.943 121.223 -0.261 0.000 2.463 423 L HA 0.138 4.479 4.340 0.002 0.000 0.219 423 L C 2.608 179.459 176.870 -0.032 0.000 1.088 423 L CA 0.356 55.115 54.840 -0.135 0.000 0.849 423 L CB -0.280 41.674 42.059 -0.175 0.000 1.012 423 L HN 0.129 nan 8.230 nan 0.000 0.468 424 A N -0.205 122.579 122.820 -0.060 0.000 2.178 424 A HA -0.222 4.099 4.320 0.002 0.000 0.218 424 A C 2.053 179.631 177.584 -0.010 0.000 1.157 424 A CA 1.198 53.229 52.037 -0.011 0.000 0.689 424 A CB -0.422 18.581 19.000 0.003 0.000 0.787 424 A HN 0.442 nan 8.150 nan 0.000 0.465 425 E N -1.326 118.809 120.200 -0.108 0.000 2.331 425 E HA -0.208 4.143 4.350 0.002 0.000 0.199 425 E C 1.042 177.542 176.600 -0.167 0.000 1.008 425 E CA 1.065 57.364 56.400 -0.168 0.000 0.843 425 E CB -0.171 29.346 29.700 -0.304 0.000 0.761 425 E HN 0.863 nan 8.360 nan 0.000 0.507 426 Y N -1.524 118.804 120.300 0.045 0.000 2.490 426 Y HA 0.134 4.686 4.550 0.002 0.000 0.285 426 Y C 1.766 177.786 175.900 0.201 0.000 1.117 426 Y CA 0.412 58.581 58.100 0.114 0.000 1.262 426 Y CB 0.995 39.532 38.460 0.128 0.000 1.043 426 Y HN 0.203 nan 8.280 nan 0.000 0.553 427 G N -0.609 108.335 108.800 0.239 0.000 2.205 427 G HA2 -0.204 3.757 3.960 0.002 0.000 0.180 427 G HA3 -0.204 3.757 3.960 0.002 0.000 0.180 427 G C 0.245 175.047 174.900 -0.163 0.000 1.004 427 G CA -0.370 44.804 45.100 0.123 0.000 0.670 427 G HN 0.073 nan 8.290 nan 0.000 0.496 428 M N 0.481 120.048 119.600 -0.055 0.000 2.150 428 M HA 0.242 4.723 4.480 0.002 0.000 0.278 428 M C 0.568 176.733 176.300 -0.225 0.000 1.213 428 M CA 0.658 55.879 55.300 -0.132 0.000 1.147 428 M CB 0.157 32.731 32.600 -0.045 0.000 1.371 428 M HN -0.022 nan 8.290 nan 0.000 0.444 429 Q N 1.829 121.419 119.800 -0.351 0.000 2.509 429 Q HA 0.412 4.753 4.340 0.002 0.000 0.236 429 Q C -1.209 174.380 176.000 -0.685 0.000 1.073 429 Q CA -0.188 55.227 55.803 -0.648 0.000 0.867 429 Q CB 0.689 28.786 28.738 -1.069 0.000 1.181 429 Q HN 0.438 nan 8.270 nan 0.000 0.526 430 V N 2.789 122.529 119.914 -0.289 0.000 2.850 430 V HA 0.667 4.788 4.120 0.002 0.000 0.315 430 V C 0.105 176.255 176.094 0.092 0.000 1.064 430 V CA -0.908 61.346 62.300 -0.076 0.000 0.979 430 V CB 2.298 34.093 31.823 -0.047 0.000 1.039 430 V HN 0.657 nan 8.190 nan 0.000 0.452 431 I N 0.143 120.795 120.570 0.137 0.000 2.842 431 I HA 0.384 4.555 4.170 0.002 0.000 0.297 431 I C -1.567 174.548 176.117 -0.002 0.000 1.380 431 I CA -0.423 60.962 61.300 0.141 0.000 1.018 431 I CB 2.445 40.616 38.000 0.284 0.000 1.311 431 I HN 0.587 nan 8.210 nan 0.000 0.439 432 D N 5.738 126.119 120.400 -0.031 0.000 2.277 432 D HA 0.360 5.001 4.640 0.002 0.000 0.249 432 D C -0.760 175.386 176.300 -0.256 0.000 1.134 432 D CA 0.118 54.055 54.000 -0.105 0.000 0.863 432 D CB 1.368 42.136 40.800 -0.054 0.000 1.143 432 D HN 0.413 nan 8.370 nan 0.000 0.458 433 C N 1.091 120.221 119.300 -0.284 0.000 3.017 433 C HA 0.977 5.438 4.460 0.002 0.000 0.380 433 C C 0.617 175.505 174.990 -0.169 0.000 1.583 433 C CA -0.229 58.556 59.018 -0.389 0.000 1.616 433 C CB 1.448 28.947 27.740 -0.402 0.000 2.145 433 C HN 0.833 nan 8.230 nan 0.000 0.466 434 G N -0.521 108.205 108.800 -0.123 0.000 2.340 434 G HA2 0.329 4.290 3.960 0.002 0.000 0.527 434 G HA3 0.329 4.290 3.960 0.002 0.000 0.527 434 G C -1.521 173.340 174.900 -0.064 0.000 1.381 434 G CA -0.349 44.722 45.100 -0.049 0.000 1.001 434 G HN 0.824 nan 8.290 nan 0.000 0.626 435 V N 0.182 120.071 119.914 -0.041 0.000 3.036 435 V HA 0.744 4.865 4.120 0.002 0.000 0.308 435 V C 1.184 177.270 176.094 -0.014 0.000 1.070 435 V CA 0.018 62.300 62.300 -0.029 0.000 1.056 435 V CB 1.487 33.300 31.823 -0.016 0.000 1.084 435 V HN 1.978 nan 8.190 nan 0.000 0.471 436 A N 3.612 126.434 122.820 0.003 0.000 2.274 436 A HA 0.740 5.062 4.320 0.002 0.000 0.309 436 A C -0.526 177.063 177.584 0.008 0.000 1.226 436 A CA -0.384 51.655 52.037 0.004 0.000 0.853 436 A CB 0.109 19.121 19.000 0.021 0.000 1.146 436 A HN 0.750 nan 8.150 nan 0.000 0.518 437 L N 1.481 122.697 121.223 -0.011 0.000 2.335 437 L HA 0.593 4.934 4.340 0.002 0.000 0.268 437 L C -0.849 176.005 176.870 -0.027 0.000 1.016 437 L CA -1.086 53.746 54.840 -0.013 0.000 0.805 437 L CB 1.602 43.648 42.059 -0.021 0.000 1.311 437 L HN 0.552 nan 8.230 nan 0.000 0.456 438 L N 2.171 123.374 121.223 -0.033 0.000 2.346 438 L HA 0.442 4.783 4.340 0.002 0.000 0.276 438 L C -0.221 176.620 176.870 -0.050 0.000 1.006 438 L CA -0.150 54.661 54.840 -0.047 0.000 0.817 438 L CB 1.285 43.310 42.059 -0.057 0.000 1.272 438 L HN 0.830 nan 8.230 nan 0.000 0.421 442 A N 1.219 124.164 122.820 0.207 0.000 2.294 442 A HA 0.462 4.783 4.320 0.002 0.000 0.330 442 A C -1.762 175.854 177.584 0.053 0.000 1.133 442 A CA -1.508 50.616 52.037 0.144 0.000 0.836 442 A CB 0.910 19.956 19.000 0.077 0.000 1.190 442 A HN -0.067 nan 8.150 nan 0.000 0.492 443 P HA -0.074 nan 4.420 nan 0.000 0.219 443 P C -0.679 176.326 177.300 -0.491 0.000 1.146 443 P CA 1.305 64.088 63.100 -0.528 0.000 0.808 443 P CB 0.104 31.295 31.700 -0.848 0.000 0.779 444 W N 0.086 121.344 121.300 -0.070 0.000 2.587 444 W HA 0.332 4.993 4.660 0.001 0.000 0.324 444 W C -0.210 176.279 176.519 -0.051 0.000 1.008 444 W CA -0.554 56.769 57.345 -0.035 0.000 1.265 444 W CB 1.199 30.628 29.460 -0.052 0.000 1.328 444 W HN -0.252 nan 8.180 nan 0.000 0.432 445 E N 2.810 123.083 120.200 0.120 0.000 2.227 445 E HA 0.686 5.037 4.350 0.002 0.000 0.268 445 E C -0.467 176.144 176.600 0.020 0.000 0.990 445 E CA -0.980 55.444 56.400 0.040 0.000 0.856 445 E CB 2.167 31.867 29.700 0.001 0.000 1.159 445 E HN 0.269 nan 8.360 nan 0.000 0.401 446 I N 1.165 121.708 120.570 -0.045 0.000 2.603 446 I HA 0.368 4.539 4.170 0.002 0.000 0.300 446 I C -0.395 175.719 176.117 -0.004 0.000 1.017 446 I CA -0.594 60.657 61.300 -0.081 0.000 1.098 446 I CB 1.895 39.740 38.000 -0.258 0.000 1.279 446 I HN 0.532 nan 8.210 nan 0.000 0.437 447 S N 2.204 117.936 115.700 0.054 0.000 2.579 447 S HA 0.474 4.945 4.470 0.002 0.000 0.272 447 S C -0.824 173.866 174.600 0.151 0.000 1.141 447 S CA -0.791 57.462 58.200 0.088 0.000 0.843 447 S CB 1.865 65.114 63.200 0.082 0.000 1.122 447 S HN 0.532 nan 8.310 nan 0.000 0.468 448 S N 0.444 116.242 115.700 0.162 0.000 2.452 448 S HA 0.310 4.781 4.470 0.002 0.000 0.284 448 S C 0.958 175.684 174.600 0.210 0.000 1.171 448 S CA -0.718 57.628 58.200 0.244 0.000 1.064 448 S CB 0.320 63.675 63.200 0.258 0.000 0.967 448 S HN 0.709 nan 8.310 nan 0.000 0.484 449 K N 3.625 124.209 120.400 0.307 0.000 2.074 449 K HA -0.172 4.149 4.320 0.002 0.000 0.209 449 K C 2.275 178.839 176.600 -0.061 0.000 1.048 449 K CA 1.561 58.000 56.287 0.253 0.000 0.926 449 K CB -0.425 32.367 32.500 0.487 0.000 0.713 449 K HN 0.728 nan 8.250 nan 0.000 0.444 450 A N 2.278 124.984 122.820 -0.191 0.000 1.883 450 A HA -0.243 4.078 4.320 0.002 0.000 0.217 450 A C 1.765 179.188 177.584 -0.268 0.000 1.186 450 A CA 2.069 53.728 52.037 -0.631 0.000 0.624 450 A CB -0.481 17.953 19.000 -0.943 0.000 0.822 450 A HN 0.225 nan 8.150 nan 0.000 0.444 451 D N 0.044 120.384 120.400 -0.100 0.000 2.097 451 D HA -0.120 4.521 4.640 0.002 0.000 0.195 451 D C 1.966 178.221 176.300 -0.074 0.000 0.989 451 D CA 1.353 55.319 54.000 -0.057 0.000 0.827 451 D CB -0.426 40.378 40.800 0.006 0.000 0.966 451 D HN 0.551 nan 8.370 nan 0.000 0.456 452 I N 0.465 121.015 120.570 -0.034 0.000 2.087 452 I HA -0.360 3.811 4.170 0.002 0.000 0.240 452 I C 2.468 178.557 176.117 -0.046 0.000 1.054 452 I CA 1.358 62.654 61.300 -0.007 0.000 1.311 452 I CB -0.566 37.481 38.000 0.079 0.000 1.024 452 I HN -0.006 nan 8.210 nan 0.000 0.402 453 Y N 1.911 122.053 120.300 -0.262 0.000 2.030 453 Y HA -0.370 4.181 4.550 0.002 0.000 0.274 453 Y C 2.591 178.353 175.900 -0.231 0.000 1.153 453 Y CA 2.283 60.185 58.100 -0.331 0.000 1.115 453 Y CB -0.700 37.240 38.460 -0.867 0.000 0.969 453 Y HN 0.117 nan 8.280 nan 0.000 0.488 454 E N -0.483 119.561 120.200 -0.260 0.000 2.108 454 E HA -0.233 4.118 4.350 0.002 0.000 0.203 454 E C 2.241 178.675 176.600 -0.277 0.000 1.022 454 E CA 2.588 58.839 56.400 -0.248 0.000 0.823 454 E CB -0.684 28.960 29.700 -0.094 0.000 0.744 454 E HN 0.568 nan 8.360 nan 0.000 0.456 455 T N 0.223 114.610 114.554 -0.278 0.000 2.635 455 T HA -0.239 4.112 4.350 0.002 0.000 0.267 455 T C 1.776 176.079 174.700 -0.663 0.000 1.040 455 T CA 1.773 63.601 62.100 -0.455 0.000 1.156 455 T CB -0.306 68.290 68.868 -0.454 0.000 0.863 455 T HN 0.208 nan 8.240 nan 0.000 0.430 456 K N 0.844 120.971 120.400 -0.456 0.000 2.020 456 K HA -0.194 4.127 4.320 0.002 0.000 0.212 456 K C 2.132 178.598 176.600 -0.223 0.000 1.050 456 K CA 1.727 57.830 56.287 -0.306 0.000 0.929 456 K CB -0.197 32.227 32.500 -0.126 0.000 0.714 456 K HN 0.212 nan 8.250 nan 0.000 0.443 457 N N 0.295 118.818 118.700 -0.295 0.000 2.137 457 N HA -0.150 4.591 4.740 0.002 0.000 0.190 457 N C 1.876 177.335 175.510 -0.086 0.000 1.017 457 N CA 1.476 54.399 53.050 -0.211 0.000 0.859 457 N CB -0.824 37.465 38.487 -0.330 0.000 1.002 457 N HN 0.442 nan 8.380 nan 0.000 0.428 458 G N 0.098 108.825 108.800 -0.121 0.000 2.440 458 G HA2 -0.230 3.732 3.960 0.002 0.000 0.218 458 G HA3 -0.230 3.732 3.960 0.002 0.000 0.218 458 G C 1.452 176.439 174.900 0.145 0.000 1.154 458 G CA 0.484 45.583 45.100 -0.002 0.000 0.767 458 G HN 0.394 nan 8.290 nan 0.000 0.552 459 Y N 1.701 121.991 120.300 -0.017 0.000 2.109 459 Y HA -0.209 4.342 4.550 0.002 0.000 0.285 459 Y C 3.478 179.439 175.900 0.102 0.000 1.131 459 Y CA 1.058 59.168 58.100 0.016 0.000 1.121 459 Y CB -0.284 38.170 38.460 -0.011 0.000 0.987 459 Y HN 0.355 nan 8.280 nan 0.000 0.495 460 S N 0.946 116.782 115.700 0.227 0.000 2.374 460 S HA -0.260 4.211 4.470 0.002 0.000 0.227 460 S C 1.784 176.469 174.600 0.142 0.000 1.037 460 S CA 0.957 59.243 58.200 0.143 0.000 1.024 460 S CB -0.876 62.364 63.200 0.068 0.000 0.861 460 S HN 0.363 nan 8.310 nan 0.000 0.456 461 A N -0.285 122.619 122.820 0.139 0.000 2.223 461 A HA 0.420 4.741 4.320 0.002 0.000 0.222 461 A C 0.848 178.567 177.584 0.224 0.000 1.317 461 A CA 0.014 52.130 52.037 0.131 0.000 0.985 461 A CB -1.050 18.006 19.000 0.093 0.000 0.858 461 A HN 0.592 nan 8.150 nan 0.000 0.496 462 F N -0.324 119.657 119.950 0.051 0.000 2.775 462 F HA 0.252 4.781 4.527 0.002 0.000 0.313 462 F C 1.106 176.927 175.800 0.035 0.000 1.121 462 F CA -0.586 57.443 58.000 0.047 0.000 1.206 462 F CB 0.111 39.153 39.000 0.071 0.000 1.052 462 F HN 0.254 nan 8.300 nan 0.000 0.524 463 L N -0.762 120.471 121.223 0.017 0.000 2.071 463 L HA 0.078 4.419 4.340 0.002 0.000 0.201 463 L C 1.844 178.651 176.870 -0.104 0.000 1.076 463 L CA 1.411 56.221 54.840 -0.051 0.000 0.755 463 L CB -1.213 40.849 42.059 0.005 0.000 0.915 463 L HN 0.142 nan 8.230 nan 0.000 0.445 464 N N 0.977 119.638 118.700 -0.064 0.000 2.008 464 N HA -0.120 4.621 4.740 0.002 0.000 0.190 464 N C 0.384 175.831 175.510 -0.104 0.000 1.098 464 N CA 1.383 54.394 53.050 -0.064 0.000 0.894 464 N CB -0.531 37.938 38.487 -0.031 0.000 1.056 464 N HN 0.510 nan 8.380 nan 0.000 0.432 465 N N 0.000 118.645 118.700 -0.092 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 465 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667