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_D 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 0.000 176.857 176.870 -0.022 0.000 1.165 5 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 5 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 6 L N 1.207 122.414 121.223 -0.025 0.000 2.505 6 L HA 0.711 5.052 4.340 0.002 0.000 0.226 6 L C 0.406 177.243 176.870 -0.055 0.000 1.211 6 L CA 0.463 55.285 54.840 -0.031 0.000 0.828 6 L CB 0.170 42.214 42.059 -0.025 0.000 1.331 6 L HN 0.888 nan 8.230 nan 0.000 0.513 7 K N -0.594 119.765 120.400 -0.068 0.000 2.642 7 K HA 0.484 4.805 4.320 0.002 0.000 0.290 7 K C -1.537 174.983 176.600 -0.133 0.000 1.006 7 K CA -0.709 55.502 56.287 -0.128 0.000 0.869 7 K CB 1.762 34.149 32.500 -0.188 0.000 1.499 7 K HN 0.578 nan 8.250 nan 0.000 0.403 8 E N 0.452 120.528 120.200 -0.205 0.000 2.450 8 E HA 0.354 4.705 4.350 0.002 0.000 0.272 8 E C -0.729 175.664 176.600 -0.345 0.000 0.967 8 E CA -0.553 55.765 56.400 -0.137 0.000 0.818 8 E CB 1.231 30.884 29.700 -0.078 0.000 1.401 8 E HN 0.617 nan 8.360 nan 0.000 0.450 9 Y N 0.495 120.668 120.300 -0.211 0.000 2.664 9 Y HA 0.328 4.880 4.550 0.002 0.000 0.278 9 Y C 0.048 175.829 175.900 -0.198 0.000 1.130 9 Y CA -0.262 57.685 58.100 -0.254 0.000 1.260 9 Y CB 0.605 38.911 38.460 -0.258 0.000 1.369 9 Y HN 0.405 nan 8.280 nan 0.000 0.499 10 K N 1.147 121.547 120.400 0.000 0.000 5.366 10 K HA -0.258 4.063 4.320 0.002 0.000 0.571 10 K C -1.078 175.515 176.600 -0.012 0.000 2.580 10 K CA 0.720 56.992 56.287 -0.025 0.000 2.030 10 K CB -0.451 32.020 32.500 -0.048 0.000 2.463 10 K HN 0.395 nan 8.250 nan 0.000 0.189 11 N N 1.349 120.066 118.700 0.029 0.000 2.431 11 N HA 0.200 4.941 4.740 0.002 0.000 0.265 11 N C 1.303 176.819 175.510 0.010 0.000 1.184 11 N CA 0.138 53.243 53.050 0.092 0.000 0.943 11 N CB 0.990 39.617 38.487 0.233 0.000 1.080 11 N HN 0.629 nan 8.380 nan 0.000 0.477 12 A N 3.039 125.768 122.820 -0.152 0.000 1.997 12 A HA -0.244 4.077 4.320 0.002 0.000 0.226 12 A C 0.434 177.576 177.584 -0.738 0.000 1.327 12 A CA 1.521 53.243 52.037 -0.525 0.000 0.693 12 A CB -0.857 17.801 19.000 -0.570 0.000 0.832 12 A HN 0.764 nan 8.150 nan 0.000 0.497 13 W N -1.291 119.927 121.300 -0.138 0.000 1.645 13 W HA 0.356 5.016 4.660 0.001 0.000 0.351 13 W C 1.381 177.885 176.519 -0.026 0.000 1.568 13 W CA 0.258 57.636 57.345 0.055 0.000 1.739 13 W CB 0.003 29.565 29.460 0.170 0.000 1.441 13 W HN 0.495 nan 8.180 nan 0.000 0.759 14 D N -1.323 119.273 120.400 0.327 0.000 4.286 14 D HA -0.387 4.254 4.640 0.002 0.000 0.203 14 D C 1.640 178.012 176.300 0.120 0.000 1.071 14 D CA 2.127 56.229 54.000 0.170 0.000 2.291 14 D CB -1.520 39.340 40.800 0.101 0.000 1.164 14 D HN 0.422 nan 8.370 nan 0.000 0.407 15 K N 1.372 121.784 120.400 0.019 0.000 2.089 15 K HA -0.204 4.117 4.320 0.002 0.000 0.210 15 K C 1.950 178.607 176.600 0.094 0.000 1.048 15 K CA 1.650 57.929 56.287 -0.015 0.000 0.926 15 K CB -0.449 31.965 32.500 -0.143 0.000 0.714 15 K HN 0.325 nan 8.250 nan 0.000 0.448 16 Y N 1.035 121.419 120.300 0.140 0.000 2.285 16 Y HA -0.195 4.355 4.550 0.001 0.000 0.227 16 Y C 1.983 177.975 175.900 0.155 0.000 1.003 16 Y CA 1.310 59.517 58.100 0.178 0.000 1.003 16 Y CB -1.227 37.387 38.460 0.257 0.000 0.994 16 Y HN 0.344 nan 8.280 nan 0.000 0.500 17 D N -1.751 118.886 120.400 0.394 0.000 3.910 17 D HA -0.411 4.230 4.640 0.002 0.000 0.153 17 D C 0.962 177.354 176.300 0.154 0.000 0.802 17 D CA 2.598 56.730 54.000 0.220 0.000 1.009 17 D CB -0.961 39.939 40.800 0.167 0.000 0.453 17 D HN 0.512 nan 8.370 nan 0.000 0.422 18 D N -1.302 119.169 120.400 0.119 0.000 2.921 18 D HA -0.325 4.316 4.640 0.002 0.000 0.202 18 D C 0.857 177.187 176.300 0.051 0.000 1.082 18 D CA 2.327 56.380 54.000 0.088 0.000 1.014 18 D CB -0.341 40.528 40.800 0.115 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.727 117.695 120.400 0.037 0.000 3.507 19 K HA -0.325 3.996 4.320 0.002 0.000 0.287 19 K C 1.408 177.990 176.600 -0.031 0.000 0.922 19 K CA 2.344 58.630 56.287 -0.002 0.000 1.216 19 K CB -1.599 30.902 32.500 0.001 0.000 1.428 19 K HN 0.577 nan 8.250 nan 0.000 0.453 20 Q N -0.017 119.777 119.800 -0.010 0.000 2.103 20 Q HA 0.237 4.578 4.340 0.002 0.000 0.193 20 Q C 1.908 177.872 176.000 -0.060 0.000 0.986 20 Q CA 0.832 56.621 55.803 -0.022 0.000 0.834 20 Q CB -0.132 28.618 28.738 0.019 0.000 0.915 20 Q HN 0.196 nan 8.270 nan 0.000 0.483 21 L N 1.363 122.586 121.223 0.001 0.000 2.058 21 L HA -0.369 3.972 4.340 0.002 0.000 0.226 21 L C 2.497 179.199 176.870 -0.279 0.000 1.089 21 L CA 1.759 56.585 54.840 -0.023 0.000 0.799 21 L CB -0.617 41.543 42.059 0.169 0.000 0.900 21 L HN 0.246 nan 8.230 nan 0.000 0.442 22 K N -0.405 119.826 120.400 -0.282 0.000 1.977 22 K HA -0.280 4.041 4.320 0.002 0.000 0.218 22 K C 2.067 178.177 176.600 -0.817 0.000 1.051 22 K CA 2.064 57.950 56.287 -0.668 0.000 0.953 22 K CB -0.290 32.048 32.500 -0.270 0.000 0.727 22 K HN 0.161 nan 8.250 nan 0.000 0.445 23 E N 0.727 120.680 120.200 -0.412 0.000 2.147 23 E HA -0.174 4.177 4.350 0.002 0.000 0.199 23 E C 1.511 177.927 176.600 -0.308 0.000 1.005 23 E CA 1.095 57.306 56.400 -0.315 0.000 0.810 23 E CB 0.006 29.598 29.700 -0.179 0.000 0.736 23 E HN 0.060 nan 8.360 nan 0.000 0.460 24 V N 0.810 120.557 119.914 -0.277 0.000 3.440 24 V HA -0.123 3.998 4.120 0.002 0.000 0.274 24 V C 1.096 177.095 176.094 -0.158 0.000 1.207 24 V CA 1.646 63.851 62.300 -0.159 0.000 1.183 24 V CB -1.095 30.690 31.823 -0.064 0.000 0.837 24 V HN 0.487 nan 8.190 nan 0.000 0.532 25 F N -2.126 117.595 119.950 -0.382 0.000 2.532 25 F HA 0.505 5.033 4.527 0.002 0.000 0.372 25 F C 1.843 177.537 175.800 -0.178 0.000 0.806 25 F CA 0.232 58.024 58.000 -0.346 0.000 0.992 25 F CB -0.420 38.092 39.000 -0.813 0.000 0.990 25 F HN -0.116 nan 8.300 nan 0.000 0.632 26 A N 1.807 124.069 122.820 -0.930 0.000 1.940 26 A HA -0.111 4.210 4.320 0.002 0.000 0.221 26 A C 2.001 179.491 177.584 -0.157 0.000 1.190 26 A CA 2.735 54.491 52.037 -0.468 0.000 0.647 26 A CB -1.008 17.685 19.000 -0.512 0.000 0.821 26 A HN 0.573 nan 8.150 nan 0.000 0.457 27 L N -2.602 118.512 121.223 -0.183 0.000 2.672 27 L HA 0.217 4.558 4.340 0.002 0.000 0.236 27 L C 2.402 179.255 176.870 -0.029 0.000 1.092 27 L CA 0.269 55.030 54.840 -0.132 0.000 0.887 27 L CB -0.165 41.759 42.059 -0.225 0.000 1.168 27 L HN 0.436 nan 8.230 nan 0.000 0.502 28 G N 0.499 109.294 108.800 -0.007 0.000 2.808 28 G HA2 -0.249 3.712 3.960 0.002 0.000 0.211 28 G HA3 -0.249 3.712 3.960 0.002 0.000 0.211 28 G C 0.982 176.037 174.900 0.259 0.000 1.364 28 G CA 1.048 46.216 45.100 0.113 0.000 0.824 28 G HN 0.172 nan 8.290 nan 0.000 0.630 29 D N 0.008 120.587 120.400 0.299 0.000 2.117 29 D HA -0.055 4.586 4.640 0.002 0.000 0.198 29 D C 1.668 178.164 176.300 0.327 0.000 0.982 29 D CA 0.268 54.473 54.000 0.343 0.000 0.828 29 D CB -0.130 40.870 40.800 0.333 0.000 0.967 29 D HN 0.003 nan 8.370 nan 0.000 0.464 30 R N 0.370 121.044 120.500 0.291 0.000 3.152 30 R HA -0.007 4.334 4.340 0.002 0.000 0.209 30 R C -0.336 176.173 176.300 0.350 0.000 1.649 30 R CA 0.169 56.424 56.100 0.259 0.000 1.185 30 R CB -1.081 29.293 30.300 0.123 0.000 1.258 30 R HN 0.137 nan 8.270 nan 0.000 0.656 31 F N 1.514 121.628 119.950 0.273 0.000 1.722 31 F HA -0.007 4.521 4.527 0.002 0.000 0.261 31 F C 0.586 176.528 175.800 0.237 0.000 1.255 31 F CA 0.126 58.306 58.000 0.301 0.000 1.264 31 F CB -0.211 38.888 39.000 0.165 0.000 2.034 31 F HN 0.139 nan 8.300 nan 0.000 0.117 32 K N 1.522 122.084 120.400 0.270 0.000 1.969 32 K HA -0.111 4.210 4.320 0.002 0.000 0.216 32 K C 1.761 178.224 176.600 -0.228 0.000 1.048 32 K CA 2.183 58.532 56.287 0.104 0.000 0.948 32 K CB -1.087 31.664 32.500 0.418 0.000 0.726 32 K HN 0.523 nan 8.250 nan 0.000 0.442 33 N N -0.270 118.253 118.700 -0.296 0.000 2.013 33 N HA -0.226 4.515 4.740 0.002 0.000 0.195 33 N C 1.862 177.249 175.510 -0.205 0.000 1.051 33 N CA 1.481 54.196 53.050 -0.559 0.000 0.851 33 N CB -0.261 38.140 38.487 -0.143 0.000 1.044 33 N HN 0.127 nan 8.380 nan 0.000 0.422 34 F N 1.614 121.509 119.950 -0.093 0.000 2.167 34 F HA -0.218 4.310 4.527 0.001 0.000 0.301 34 F C 1.999 177.760 175.800 -0.065 0.000 1.066 34 F CA 1.400 59.391 58.000 -0.016 0.000 1.285 34 F CB -0.248 38.803 39.000 0.084 0.000 1.032 34 F HN 0.207 nan 8.300 nan 0.000 0.495 35 I N -1.689 118.704 120.570 -0.296 0.000 3.526 35 I HA -0.103 4.068 4.170 0.002 0.000 0.294 35 I C 2.393 178.327 176.117 -0.304 0.000 1.229 35 I CA 0.729 61.796 61.300 -0.389 0.000 1.408 35 I CB -0.212 37.591 38.000 -0.329 0.000 1.127 35 I HN 0.176 nan 8.210 nan 0.000 0.439 36 S N 2.298 117.802 115.700 -0.326 0.000 2.351 36 S HA -0.207 4.264 4.470 0.002 0.000 0.220 36 S C 1.471 175.942 174.600 -0.214 0.000 1.035 36 S CA 2.007 60.031 58.200 -0.292 0.000 1.031 36 S CB -0.494 62.407 63.200 -0.499 0.000 0.928 36 S HN 0.664 nan 8.310 nan 0.000 0.433 37 N N 0.542 119.110 118.700 -0.220 0.000 2.581 37 N HA 0.050 4.791 4.740 0.002 0.000 0.230 37 N C 0.636 176.064 175.510 -0.137 0.000 1.310 37 N CA 0.407 53.367 53.050 -0.152 0.000 0.886 37 N CB -0.828 37.577 38.487 -0.137 0.000 1.205 37 N HN 0.452 nan 8.380 nan 0.000 0.488 38 C N -0.782 118.426 119.300 -0.152 0.000 3.060 38 C HA 0.254 4.715 4.460 0.002 0.000 0.548 38 C C 1.593 176.545 174.990 -0.064 0.000 1.317 38 C CA -0.289 58.652 59.018 -0.128 0.000 2.592 38 C CB 0.356 27.968 27.740 -0.214 0.000 3.519 38 C HN 0.369 nan 8.230 nan 0.000 0.524 39 K N 1.721 122.075 120.400 -0.076 0.000 2.410 39 K HA 0.156 4.477 4.320 0.002 0.000 0.200 39 K C -0.531 176.064 176.600 -0.008 0.000 1.023 39 K CA 0.566 56.835 56.287 -0.030 0.000 1.149 39 K CB 0.211 32.680 32.500 -0.052 0.000 0.859 39 K HN 0.587 nan 8.250 nan 0.000 0.514 40 T N -0.552 113.987 114.554 -0.025 0.000 3.566 40 T HA 0.235 4.586 4.350 0.002 0.000 0.330 40 T C -0.148 174.529 174.700 -0.037 0.000 0.877 40 T CA -0.760 61.326 62.100 -0.022 0.000 1.030 40 T CB 1.098 69.935 68.868 -0.052 0.000 1.033 40 T HN 0.027 nan 8.240 nan 0.000 0.463 41 E N 1.036 121.201 120.200 -0.058 0.000 2.641 41 E HA 0.139 4.490 4.350 0.002 0.000 0.224 41 E C 0.606 177.189 176.600 -0.028 0.000 0.951 41 E CA -0.415 55.955 56.400 -0.050 0.000 1.102 41 E CB 1.126 30.699 29.700 -0.211 0.000 1.091 41 E HN 0.266 nan 8.360 nan 0.000 0.507 42 R N 1.824 122.295 120.500 -0.049 0.000 2.487 42 R HA 0.072 4.413 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 -0.066 56.024 56.100 -0.017 0.000 1.155 42 R CB 0.149 30.444 30.300 -0.008 0.000 1.156 42 R HN -0.051 nan 8.270 nan 0.000 0.553 43 E N 0.826 121.022 120.200 -0.006 0.000 2.292 43 E HA -0.290 4.061 4.350 0.002 0.000 0.232 43 E C 0.801 177.388 176.600 -0.023 0.000 1.451 43 E CA 1.372 57.763 56.400 -0.014 0.000 0.705 43 E CB -1.969 27.722 29.700 -0.015 0.000 1.169 43 E HN 0.687 nan 8.360 nan 0.000 0.373 44 C N -3.250 116.038 119.300 -0.020 0.000 2.693 44 C HA 0.376 4.837 4.460 0.002 0.000 0.286 44 C C 1.971 176.934 174.990 -0.046 0.000 1.277 44 C CA -0.343 58.661 59.018 -0.022 0.000 1.705 44 C CB -0.952 26.790 27.740 0.003 0.000 1.879 44 C HN 0.325 nan 8.230 nan 0.000 0.607 45 V N 2.015 121.893 119.914 -0.060 0.000 2.469 45 V HA -0.217 3.904 4.120 0.002 0.000 0.251 45 V C 2.780 178.796 176.094 -0.131 0.000 1.064 45 V CA 2.751 64.993 62.300 -0.096 0.000 1.066 45 V CB -1.373 30.392 31.823 -0.097 0.000 0.667 45 V HN 0.679 nan 8.190 nan 0.000 0.461 46 T N -0.047 114.444 114.554 -0.105 0.000 2.607 46 T HA -0.264 4.087 4.350 0.002 0.000 0.267 46 T C 1.769 176.390 174.700 -0.132 0.000 1.049 46 T CA 2.119 64.148 62.100 -0.120 0.000 1.162 46 T CB -0.291 68.532 68.868 -0.076 0.000 0.863 46 T HN 0.650 nan 8.240 nan 0.000 0.424 47 E N 0.599 120.745 120.200 -0.089 0.000 2.013 47 E HA -0.134 4.217 4.350 0.002 0.000 0.202 47 E C 2.282 178.832 176.600 -0.083 0.000 1.018 47 E CA 0.968 57.324 56.400 -0.073 0.000 0.834 47 E CB -0.400 29.276 29.700 -0.039 0.000 0.770 47 E HN 0.172 nan 8.360 nan 0.000 0.459 48 L N 1.118 122.295 121.223 -0.076 0.000 2.081 48 L HA -0.211 4.130 4.340 0.002 0.000 0.212 48 L C 2.254 179.061 176.870 -0.105 0.000 1.080 48 L CA 1.586 56.385 54.840 -0.070 0.000 0.754 48 L CB -0.537 41.483 42.059 -0.065 0.000 0.893 48 L HN 0.273 nan 8.230 nan 0.000 0.433 49 I N -0.549 119.902 120.570 -0.198 0.000 2.286 49 I HA -0.304 3.867 4.170 0.002 0.000 0.245 49 I C 2.516 178.526 176.117 -0.180 0.000 1.104 49 I CA 0.902 61.999 61.300 -0.338 0.000 1.397 49 I CB -0.132 37.499 38.000 -0.615 0.000 1.072 49 I HN 0.231 nan 8.210 nan 0.000 0.417 50 K N 0.400 120.675 120.400 -0.208 0.000 2.147 50 K HA -0.161 4.160 4.320 0.002 0.000 0.205 50 K C 1.957 178.482 176.600 -0.125 0.000 1.049 50 K CA 1.607 57.725 56.287 -0.282 0.000 0.936 50 K CB 0.019 32.297 32.500 -0.371 0.000 0.722 50 K HN 0.191 nan 8.250 nan 0.000 0.446 51 T N 1.023 115.543 114.554 -0.055 0.000 2.746 51 T HA -0.044 4.307 4.350 0.002 0.000 0.267 51 T C 0.970 175.707 174.700 0.062 0.000 1.039 51 T CA 0.986 63.094 62.100 0.012 0.000 1.142 51 T CB -0.182 68.694 68.868 0.013 0.000 0.866 51 T HN 0.422 nan 8.240 nan 0.000 0.444 52 A N 0.757 123.627 122.820 0.083 0.000 2.256 52 A HA 0.354 4.675 4.320 0.002 0.000 0.276 52 A C 0.940 178.637 177.584 0.188 0.000 1.259 52 A CA -0.310 51.831 52.037 0.174 0.000 0.813 52 A CB -0.001 19.177 19.000 0.296 0.000 1.200 52 A HN 0.382 nan 8.150 nan 0.000 0.506 53 E N -2.128 118.195 120.200 0.206 0.000 3.065 53 E HA -0.224 4.127 4.350 0.002 0.000 0.277 53 E C 0.741 177.514 176.600 0.289 0.000 1.008 53 E CA 1.324 57.831 56.400 0.178 0.000 0.864 53 E CB -1.316 28.368 29.700 -0.026 0.000 1.439 53 E HN 0.673 nan 8.360 nan 0.000 0.445 54 K N 1.257 121.784 120.400 0.212 0.000 2.439 54 K HA 0.002 4.323 4.320 0.002 0.000 0.197 54 K C 0.754 177.468 176.600 0.190 0.000 1.041 54 K CA 1.104 57.508 56.287 0.196 0.000 0.970 54 K CB -0.077 32.506 32.500 0.139 0.000 0.773 54 K HN 0.163 nan 8.250 nan 0.000 0.479 55 S N -0.217 115.603 115.700 0.199 0.000 3.811 55 S HA 0.506 4.976 4.470 0.002 0.000 0.205 55 S C 0.574 175.267 174.600 0.156 0.000 1.445 55 S CA -0.202 58.089 58.200 0.152 0.000 1.097 55 S CB -0.606 62.671 63.200 0.128 0.000 1.350 55 S HN 0.509 nan 8.310 nan 0.000 0.471 56 G N 0.460 109.352 108.800 0.154 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 -0.906 174.117 174.900 0.205 0.000 1.249 56 G CA -0.584 44.539 45.100 0.039 0.000 1.053 56 G HN 0.809 nan 8.290 nan 0.000 0.492 57 Y N -1.763 118.595 120.300 0.098 0.000 2.526 57 Y HA 0.040 4.591 4.550 0.002 0.000 0.022 57 Y C 1.138 177.036 175.900 -0.003 0.000 1.721 57 Y CA 1.841 60.018 58.100 0.128 0.000 1.405 57 Y CB -0.695 37.979 38.460 0.356 0.000 2.052 57 Y HN 1.507 nan 8.280 nan 0.000 0.257 58 R N 0.857 121.246 120.500 -0.184 0.000 4.750 58 R HA 0.069 4.410 4.340 0.002 0.000 0.036 58 R C 1.379 177.276 176.300 -0.672 0.000 0.797 58 R CA 0.956 56.757 56.100 -0.499 0.000 2.150 58 R CB -0.832 29.367 30.300 -0.167 0.000 1.192 58 R HN 0.770 nan 8.270 nan 0.000 0.453 59 N N 0.744 119.247 118.700 -0.329 0.000 2.209 59 N HA -0.410 4.331 4.740 0.002 0.000 0.153 59 N C 1.280 176.655 175.510 -0.225 0.000 0.326 59 N CA 3.230 56.131 53.050 -0.248 0.000 1.500 59 N CB -1.331 37.020 38.487 -0.227 0.000 1.300 59 N HN 0.494 nan 8.380 nan 0.000 0.409 60 I N 1.230 121.655 120.570 -0.242 0.000 4.792 60 I HA -0.447 3.724 4.170 0.002 0.000 0.050 60 I C 1.810 177.891 176.117 -0.059 0.000 0.633 60 I CA 3.538 64.776 61.300 -0.102 0.000 0.487 60 I CB -1.076 36.886 38.000 -0.063 0.000 0.488 60 I HN 0.758 nan 8.210 nan 0.000 0.159 61 E N -0.540 119.625 120.200 -0.058 0.000 2.290 61 E HA 0.103 4.454 4.350 0.002 0.000 0.199 61 E C 0.542 177.112 176.600 -0.050 0.000 0.912 61 E CA 0.698 57.076 56.400 -0.036 0.000 0.924 61 E CB -0.357 29.335 29.700 -0.012 0.000 0.901 61 E HN 0.684 nan 8.360 nan 0.000 0.487 62 D N 1.710 122.070 120.400 -0.066 0.000 2.662 62 D HA 0.065 4.706 4.640 0.002 0.000 0.228 62 D C -0.696 175.559 176.300 -0.075 0.000 1.090 62 D CA 0.316 54.277 54.000 -0.064 0.000 1.118 62 D CB -0.588 40.172 40.800 -0.067 0.000 1.129 62 D HN -0.003 nan 8.370 nan 0.000 0.472 63 I N 1.325 121.856 120.570 -0.066 0.000 2.371 63 I HA 0.173 4.344 4.170 0.002 0.000 0.282 63 I C 0.438 176.522 176.117 -0.056 0.000 1.031 63 I CA -0.030 61.227 61.300 -0.071 0.000 1.180 63 I CB 1.092 39.048 38.000 -0.074 0.000 1.336 63 I HN 0.217 nan 8.210 nan 0.000 0.467 64 L N 5.336 126.526 121.223 -0.055 0.000 3.298 64 L HA 0.469 4.810 4.340 0.002 0.000 0.296 64 L C 1.453 178.296 176.870 -0.045 0.000 1.237 64 L CA 0.262 55.075 54.840 -0.044 0.000 1.038 64 L CB 0.251 42.287 42.059 -0.038 0.000 1.423 64 L HN 0.746 nan 8.230 nan 0.000 0.605 65 A N 0.407 123.194 122.820 -0.054 0.000 1.693 65 A HA -0.307 4.014 4.320 0.002 0.000 0.227 65 A C 1.616 179.170 177.584 -0.050 0.000 0.457 65 A CA 2.100 54.105 52.037 -0.053 0.000 1.106 65 A CB -1.040 17.933 19.000 -0.045 0.000 1.453 65 A HN 0.275 nan 8.150 nan 0.000 0.714 66 K N 0.030 120.405 120.400 -0.043 0.000 2.358 66 K HA 0.304 4.625 4.320 0.002 0.000 0.200 66 K C 1.761 178.338 176.600 -0.038 0.000 1.030 66 K CA 0.908 57.172 56.287 -0.038 0.000 1.097 66 K CB -0.201 32.280 32.500 -0.032 0.000 0.862 66 K HN 0.729 nan 8.250 nan 0.000 0.534 67 G N 1.734 110.509 108.800 -0.043 0.000 2.462 67 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 67 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 67 G C 1.046 175.919 174.900 -0.044 0.000 1.121 67 G CA 0.808 45.883 45.100 -0.041 0.000 0.758 67 G HN 0.220 nan 8.290 nan 0.000 0.559 68 E N -0.497 119.673 120.200 -0.051 0.000 2.753 68 E HA 0.061 4.412 4.350 0.002 0.000 0.218 68 E C 0.424 176.992 176.600 -0.053 0.000 0.956 68 E CA 0.704 57.072 56.400 -0.054 0.000 1.244 68 E CB 0.038 29.698 29.700 -0.067 0.000 1.114 68 E HN 0.421 nan 8.360 nan 0.000 0.530 69 T N 0.311 114.836 114.554 -0.049 0.000 3.177 69 T HA -0.241 4.110 4.350 0.002 0.000 0.439 69 T C 0.298 174.968 174.700 -0.051 0.000 0.771 69 T CA -0.070 62.002 62.100 -0.046 0.000 2.254 69 T CB -1.592 67.254 68.868 -0.038 0.000 1.667 69 T HN 0.187 nan 8.240 nan 0.000 0.619 70 L N 1.575 122.763 121.223 -0.058 0.000 2.825 70 L HA 0.361 4.702 4.340 0.002 0.000 0.278 70 L C 0.434 177.274 176.870 -0.050 0.000 1.125 70 L CA 1.562 56.364 54.840 -0.063 0.000 1.023 70 L CB -0.442 41.572 42.059 -0.075 0.000 1.377 70 L HN 0.879 nan 8.230 nan 0.000 0.471 71 K N 2.278 122.650 120.400 -0.047 0.000 2.491 71 K HA 0.244 4.565 4.320 0.002 0.000 0.275 71 K C -0.962 175.615 176.600 -0.038 0.000 0.982 71 K CA -0.592 55.671 56.287 -0.039 0.000 0.794 71 K CB 0.659 33.138 32.500 -0.035 0.000 1.488 71 K HN 0.527 nan 8.250 nan 0.000 0.360 72 E N 0.482 120.661 120.200 -0.035 0.000 2.696 72 E HA 0.062 4.413 4.350 0.002 0.000 0.270 72 E C 0.515 177.091 176.600 -0.039 0.000 0.958 72 E CA 1.030 57.409 56.400 -0.035 0.000 0.964 72 E CB -0.368 29.313 29.700 -0.031 0.000 0.948 72 E HN 0.777 nan 8.360 nan 0.000 0.472 73 G N 2.622 111.398 108.800 -0.040 0.000 2.186 73 G HA2 -0.289 3.672 3.960 0.002 0.000 0.266 73 G HA3 -0.289 3.672 3.960 0.002 0.000 0.266 73 G C -0.254 174.604 174.900 -0.070 0.000 0.982 73 G CA 0.468 45.539 45.100 -0.048 0.000 0.670 73 G HN 0.740 nan 8.290 nan 0.000 0.533 74 D N 0.669 121.029 120.400 -0.067 0.000 2.264 74 D HA 0.481 5.122 4.640 0.002 0.000 0.249 74 D C 0.624 176.854 176.300 -0.116 0.000 1.070 74 D CA 0.328 54.272 54.000 -0.092 0.000 0.912 74 D CB 0.952 41.708 40.800 -0.072 0.000 1.193 74 D HN 0.639 nan 8.370 nan 0.000 0.427 75 K N -0.462 119.805 120.400 -0.222 0.000 2.541 75 K HA 0.583 4.904 4.320 0.002 0.000 0.250 75 K C -0.866 175.578 176.600 -0.260 0.000 0.950 75 K CA -0.908 55.145 56.287 -0.390 0.000 0.805 75 K CB 1.803 33.665 32.500 -1.063 0.000 1.166 75 K HN 0.198 nan 8.250 nan 0.000 0.430 76 V N -0.520 119.490 119.914 0.159 0.000 3.130 76 V HA 0.720 4.841 4.120 0.002 0.000 0.310 76 V C -1.384 175.028 176.094 0.529 0.000 1.158 76 V CA -0.990 61.455 62.300 0.240 0.000 1.029 76 V CB 1.259 33.070 31.823 -0.020 0.000 1.057 76 V HN 0.879 nan 8.190 nan 0.000 0.436 77 Y N 0.356 120.861 120.300 0.341 0.000 2.605 77 Y HA 0.999 5.550 4.550 0.002 0.000 0.343 77 Y C -0.440 175.567 175.900 0.179 0.000 1.036 77 Y CA -1.449 56.814 58.100 0.273 0.000 1.065 77 Y CB 1.702 40.264 38.460 0.169 0.000 1.288 77 Y HN 1.216 nan 8.280 nan 0.000 0.481 78 A N 2.914 126.035 122.820 0.503 0.000 2.353 78 A HA 0.455 4.776 4.320 0.002 0.000 0.299 78 A C -1.489 176.287 177.584 0.319 0.000 1.089 78 A CA -0.846 51.389 52.037 0.329 0.000 0.736 78 A CB 0.896 20.028 19.000 0.220 0.000 1.195 78 A HN 0.781 nan 8.150 nan 0.000 0.447 79 N N 2.003 120.874 118.700 0.285 0.000 2.455 79 N HA 0.117 4.858 4.740 0.002 0.000 0.280 79 N C -0.869 174.712 175.510 0.120 0.000 1.055 79 N CA -0.062 53.093 53.050 0.176 0.000 0.961 79 N CB 1.012 39.598 38.487 0.165 0.000 1.121 79 N HN 0.784 nan 8.380 nan 0.000 0.476 80 N N 2.671 121.425 118.700 0.090 0.000 2.699 80 N HA 0.099 4.840 4.740 0.002 0.000 0.232 80 N C -0.254 175.285 175.510 0.049 0.000 1.027 80 N CA -0.386 52.708 53.050 0.073 0.000 0.920 80 N CB 0.243 38.777 38.487 0.078 0.000 1.148 80 N HN 0.455 nan 8.380 nan 0.000 0.509 81 R N 2.978 123.505 120.500 0.044 0.000 3.591 81 R HA -0.237 4.104 4.340 0.002 0.000 0.268 81 R C 0.960 177.271 176.300 0.018 0.000 1.102 81 R CA 1.217 57.334 56.100 0.028 0.000 0.732 81 R CB -1.923 28.389 30.300 0.020 0.000 1.117 81 R HN 0.965 nan 8.270 nan 0.000 0.472 82 G N -1.564 107.249 108.800 0.022 0.000 2.257 82 G HA2 -0.421 3.540 3.960 0.002 0.000 0.267 82 G HA3 -0.421 3.540 3.960 0.002 0.000 0.267 82 G C 0.894 175.792 174.900 -0.003 0.000 0.984 82 G CA 0.663 45.767 45.100 0.006 0.000 0.626 82 G HN 0.411 nan 8.290 nan 0.000 0.540 83 K N 0.763 121.165 120.400 0.003 0.000 2.314 83 K HA 0.269 4.590 4.320 0.002 0.000 0.198 83 K C 1.350 177.955 176.600 0.008 0.000 1.045 83 K CA 1.050 57.336 56.287 -0.002 0.000 0.988 83 K CB 0.451 32.948 32.500 -0.004 0.000 0.783 83 K HN 0.694 nan 8.250 nan 0.000 0.484 84 G N 0.924 109.737 108.800 0.021 0.000 2.642 84 G HA2 0.584 4.545 3.960 0.002 0.000 0.293 84 G HA3 0.584 4.545 3.960 0.002 0.000 0.293 84 G C -1.884 173.041 174.900 0.041 0.000 1.341 84 G CA -0.432 44.688 45.100 0.033 0.000 0.916 84 G HN 0.022 nan 8.290 nan 0.000 0.474 85 L N 0.574 121.824 121.223 0.045 0.000 2.482 85 L HA 0.837 5.178 4.340 0.002 0.000 0.263 85 L C -1.481 175.447 176.870 0.097 0.000 0.957 85 L CA -0.915 53.960 54.840 0.058 0.000 0.836 85 L CB 1.999 44.048 42.059 -0.016 0.000 1.324 85 L HN 0.639 nan 8.230 nan 0.000 0.406 86 I N 4.854 125.525 120.570 0.168 0.000 2.534 86 I HA 0.545 4.716 4.170 0.002 0.000 0.288 86 I C -1.471 174.808 176.117 0.271 0.000 1.077 86 I CA -0.546 60.866 61.300 0.187 0.000 1.051 86 I CB 1.640 39.790 38.000 0.250 0.000 1.234 86 I HN 0.726 nan 8.210 nan 0.000 0.425 87 M N 7.049 126.744 119.600 0.158 0.000 2.436 87 M HA 0.512 4.993 4.480 0.002 0.000 0.331 87 M C -1.366 175.047 176.300 0.189 0.000 1.135 87 M CA -0.436 55.020 55.300 0.260 0.000 0.987 87 M CB 2.023 34.662 32.600 0.064 0.000 1.687 87 M HN 0.383 nan 8.290 nan 0.000 0.445 88 F N 1.965 122.099 119.950 0.306 0.000 2.575 88 F HA 0.769 5.297 4.527 0.002 0.000 0.330 88 F C -0.604 175.341 175.800 0.241 0.000 1.056 88 F CA -1.013 57.130 58.000 0.239 0.000 0.964 88 F CB 1.827 40.926 39.000 0.165 0.000 1.258 88 F HN 0.393 nan 8.300 nan 0.000 0.484 89 L N 3.017 124.438 121.223 0.330 0.000 2.666 89 L HA 0.495 4.836 4.340 0.002 0.000 0.258 89 L C -1.402 175.531 176.870 0.105 0.000 0.991 89 L CA -0.221 54.716 54.840 0.162 0.000 0.916 89 L CB 0.364 42.501 42.059 0.130 0.000 1.199 89 L HN 0.373 nan 8.230 nan 0.000 0.439 90 I N 3.303 123.915 120.570 0.070 0.000 2.752 90 I HA 0.534 4.705 4.170 0.002 0.000 0.287 90 I C 1.308 177.414 176.117 -0.018 0.000 1.188 90 I CA 0.983 62.295 61.300 0.021 0.000 1.427 90 I CB 0.672 38.671 38.000 -0.002 0.000 1.365 90 I HN 0.702 nan 8.210 nan 0.000 0.585 91 G N 3.925 112.698 108.800 -0.046 0.000 2.788 91 G HA2 0.455 4.416 3.960 0.002 0.000 0.293 91 G HA3 0.455 4.416 3.960 0.002 0.000 0.293 91 G C 0.322 175.187 174.900 -0.059 0.000 1.305 91 G CA -0.676 44.391 45.100 -0.055 0.000 1.005 91 G HN 0.548 nan 8.290 nan 0.000 0.496 92 K N -0.068 120.300 120.400 -0.054 0.000 1.988 92 K HA -0.102 4.219 4.320 0.002 0.000 0.221 92 K C 0.913 177.482 176.600 -0.052 0.000 1.053 92 K CA 1.415 57.674 56.287 -0.046 0.000 0.959 92 K CB -0.291 32.184 32.500 -0.041 0.000 0.728 92 K HN 0.563 nan 8.250 nan 0.000 0.447 93 E N 1.891 122.049 120.200 -0.069 0.000 2.461 93 E HA -0.031 4.320 4.350 0.002 0.000 0.263 93 E C -2.227 174.322 176.600 -0.086 0.000 1.143 93 E CA -1.129 55.225 56.400 -0.078 0.000 0.994 93 E CB -0.085 29.546 29.700 -0.115 0.000 0.973 93 E HN 0.192 nan 8.360 nan 0.000 0.457 94 P HA 0.021 nan 4.420 nan 0.000 0.277 94 P C 0.687 177.917 177.300 -0.117 0.000 1.240 94 P CA -0.405 62.682 63.100 -0.021 0.000 0.798 94 P CB 0.803 32.584 31.700 0.135 0.000 0.979 95 L N 1.868 123.021 121.223 -0.116 0.000 2.043 95 L HA -0.217 4.124 4.340 0.002 0.000 0.212 95 L C 2.641 179.413 176.870 -0.163 0.000 1.075 95 L CA 2.245 56.924 54.840 -0.268 0.000 0.752 95 L CB -2.500 39.509 42.059 -0.084 0.000 0.891 95 L HN 0.531 nan 8.230 nan 0.000 0.432 96 Y N 1.014 121.274 120.300 -0.066 0.000 2.348 96 Y HA -0.291 4.260 4.550 0.002 0.000 0.285 96 Y C 2.313 178.210 175.900 -0.005 0.000 1.173 96 Y CA 1.813 59.912 58.100 -0.001 0.000 1.263 96 Y CB -1.123 37.336 38.460 -0.001 0.000 0.974 96 Y HN 0.128 nan 8.280 nan 0.000 0.547 97 T N -0.059 114.115 114.554 -0.633 0.000 2.614 97 T HA 0.289 4.639 4.350 0.002 0.000 0.263 97 T C 1.012 175.524 174.700 -0.313 0.000 1.055 97 T CA 1.530 63.254 62.100 -0.627 0.000 1.162 97 T CB -0.896 67.722 68.868 -0.417 0.000 0.863 97 T HN 0.717 nan 8.240 nan 0.000 0.414 98 G N -0.624 108.011 108.800 -0.274 0.000 2.323 98 G HA2 0.475 4.436 3.960 0.002 0.000 0.291 98 G HA3 0.475 4.436 3.960 0.002 0.000 0.291 98 G C -2.120 172.631 174.900 -0.247 0.000 1.278 98 G CA -0.998 44.051 45.100 -0.084 0.000 0.860 98 G HN 0.167 nan 8.290 nan 0.000 0.504 99 F N -0.571 119.356 119.950 -0.038 0.000 2.664 99 F HA 0.730 5.258 4.527 0.002 0.000 0.317 99 F C -0.110 175.660 175.800 -0.050 0.000 1.108 99 F CA -0.947 57.036 58.000 -0.028 0.000 0.957 99 F CB 2.554 41.562 39.000 0.014 0.000 1.365 99 F HN 0.043 nan 8.300 nan 0.000 0.475 100 K N 2.946 123.439 120.400 0.154 0.000 2.592 100 K HA 0.475 4.796 4.320 0.002 0.000 0.212 100 K C -1.004 175.676 176.600 0.132 0.000 1.013 100 K CA -0.011 56.288 56.287 0.020 0.000 1.034 100 K CB 0.969 33.368 32.500 -0.169 0.000 1.292 100 K HN 0.513 nan 8.250 nan 0.000 0.521 101 I N 2.768 123.450 120.570 0.186 0.000 2.440 101 I HA 0.364 4.535 4.170 0.002 0.000 0.294 101 I C 0.152 176.324 176.117 0.092 0.000 0.995 101 I CA -0.861 60.508 61.300 0.114 0.000 1.306 101 I CB 0.969 39.002 38.000 0.054 0.000 1.407 101 I HN 0.155 nan 8.210 nan 0.000 0.501 102 L N 4.860 126.074 121.223 -0.016 0.000 2.372 102 L HA 0.613 4.954 4.340 0.002 0.000 0.274 102 L C 0.058 176.841 176.870 -0.145 0.000 0.988 102 L CA -0.393 54.363 54.840 -0.140 0.000 0.833 102 L CB 1.823 43.760 42.059 -0.203 0.000 1.236 102 L HN 0.725 nan 8.230 nan 0.000 0.410 103 G N 2.177 110.875 108.800 -0.170 0.000 2.473 103 G HA2 0.891 4.852 3.960 0.002 0.000 0.321 103 G HA3 0.891 4.852 3.960 0.002 0.000 0.321 103 G C -1.388 173.438 174.900 -0.122 0.000 1.200 103 G CA -0.422 44.597 45.100 -0.135 0.000 0.963 103 G HN 0.770 nan 8.290 nan 0.000 0.483 104 A N 0.684 123.456 122.820 -0.081 0.000 2.590 104 A HA 0.641 4.962 4.320 0.002 0.000 0.296 104 A C -0.992 176.570 177.584 -0.037 0.000 1.050 104 A CA -0.819 51.171 52.037 -0.079 0.000 0.697 104 A CB 0.669 19.609 19.000 -0.101 0.000 1.277 104 A HN 1.734 nan 8.150 nan 0.000 0.411 105 H N -0.215 118.835 119.070 -0.032 0.000 2.467 105 H HA 0.697 5.254 4.556 0.002 0.000 0.331 105 H C 0.504 175.822 175.328 -0.017 0.000 1.120 105 H CA -0.321 55.713 56.048 -0.024 0.000 1.270 105 H CB 0.619 30.369 29.762 -0.020 0.000 1.466 105 H HN 0.679 nan 8.280 nan 0.000 0.504 106 I N -1.118 119.495 120.570 0.071 0.000 3.968 106 I HA 0.144 4.315 4.170 0.002 0.000 0.328 106 I C -0.302 175.864 176.117 0.082 0.000 1.290 106 I CA -0.503 60.803 61.300 0.010 0.000 1.163 106 I CB -0.096 37.894 38.000 -0.016 0.000 1.024 106 I HN 0.493 nan 8.210 nan 0.000 0.413 107 D N 1.667 122.194 120.400 0.212 0.000 2.329 107 D HA 0.385 5.026 4.640 0.002 0.000 0.246 107 D C -0.408 176.025 176.300 0.222 0.000 1.111 107 D CA -0.180 53.937 54.000 0.195 0.000 0.941 107 D CB 1.732 42.658 40.800 0.211 0.000 1.169 107 D HN 0.067 nan 8.370 nan 0.000 0.441 108 S N -0.095 115.708 115.700 0.170 0.000 2.541 108 S HA 0.471 4.942 4.470 0.002 0.000 0.271 108 S C -2.757 171.920 174.600 0.128 0.000 1.133 108 S CA -1.075 57.162 58.200 0.062 0.000 0.876 108 S CB 2.105 65.222 63.200 -0.138 0.000 1.105 108 S HN 0.466 nan 8.310 nan 0.000 0.470 109 P HA 0.269 nan 4.420 nan 0.000 0.265 109 P C -0.746 176.673 177.300 0.198 0.000 1.187 109 P CA 0.024 63.080 63.100 -0.074 0.000 0.766 109 P CB 0.202 31.695 31.700 -0.343 0.000 0.820 110 R N 1.292 121.838 120.500 0.077 0.000 2.780 110 R HA 0.553 4.894 4.340 0.002 0.000 0.280 110 R C -1.165 175.004 176.300 -0.218 0.000 1.016 110 R CA -0.982 55.069 56.100 -0.081 0.000 0.854 110 R CB -0.124 30.309 30.300 0.221 0.000 1.293 110 R HN 0.188 nan 8.270 nan 0.000 0.483 111 L N 0.638 121.698 121.223 -0.271 0.000 2.375 111 L HA 0.733 5.074 4.340 0.002 0.000 0.268 111 L C -0.827 176.029 176.870 -0.023 0.000 1.058 111 L CA -0.755 54.012 54.840 -0.121 0.000 0.803 111 L CB 1.293 43.298 42.059 -0.091 0.000 1.212 111 L HN 0.877 nan 8.230 nan 0.000 0.451 112 D N 0.773 121.174 120.400 0.003 0.000 2.726 112 D HA 0.242 4.882 4.640 0.002 0.000 0.203 112 D C -0.682 175.612 176.300 -0.011 0.000 1.297 112 D CA -0.622 53.367 54.000 -0.018 0.000 0.863 112 D CB 0.485 41.251 40.800 -0.057 0.000 1.669 112 D HN 0.299 nan 8.370 nan 0.000 0.561 113 L N 1.215 122.417 121.223 -0.035 0.000 2.667 113 L HA -0.088 4.253 4.340 0.002 0.000 0.296 113 L C 1.445 178.286 176.870 -0.048 0.000 1.252 113 L CA 0.417 55.222 54.840 -0.058 0.000 0.891 113 L CB -0.072 41.921 42.059 -0.110 0.000 1.141 113 L HN 0.295 nan 8.230 nan 0.000 0.501 114 K N 2.022 122.395 120.400 -0.045 0.000 2.462 114 K HA 0.056 4.377 4.320 0.002 0.000 0.257 114 K C 1.109 177.679 176.600 -0.049 0.000 1.062 114 K CA -0.666 55.596 56.287 -0.041 0.000 0.923 114 K CB 0.258 32.746 32.500 -0.019 0.000 1.210 114 K HN 0.544 nan 8.250 nan 0.000 0.502 115 Q N 0.673 120.452 119.800 -0.035 0.000 2.167 115 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 115 Q C -0.063 175.944 176.000 0.011 0.000 0.970 115 Q CA 1.139 56.940 55.803 -0.004 0.000 0.855 115 Q CB 0.075 28.808 28.738 -0.009 0.000 0.911 115 Q HN 0.421 nan 8.270 nan 0.000 0.438 116 N N 0.445 119.127 118.700 -0.029 0.000 2.723 116 N HA 0.134 4.875 4.740 0.002 0.000 0.290 116 N C -2.039 173.416 175.510 -0.092 0.000 1.882 116 N CA -0.800 52.227 53.050 -0.039 0.000 0.851 116 N CB 1.256 39.743 38.487 -0.000 0.000 1.234 116 N HN 0.095 nan 8.380 nan 0.000 0.491 117 P HA -0.102 nan 4.420 nan 0.000 0.217 117 P C 0.663 177.883 177.300 -0.135 0.000 1.150 117 P CA 0.389 63.368 63.100 -0.203 0.000 0.832 117 P CB 0.759 32.236 31.700 -0.371 0.000 0.787 118 L N 1.430 122.475 121.223 -0.297 0.000 2.433 118 L HA 0.222 4.563 4.340 0.002 0.000 0.275 118 L C -0.332 176.569 176.870 0.052 0.000 1.128 118 L CA -0.547 54.198 54.840 -0.158 0.000 0.875 118 L CB -0.808 41.157 42.059 -0.157 0.000 1.171 118 L HN 0.063 nan 8.230 nan 0.000 0.463 119 Y N 2.139 122.405 120.300 -0.056 0.000 2.638 119 Y HA 0.630 5.181 4.550 0.002 0.000 0.335 119 Y C -1.329 174.570 175.900 -0.002 0.000 1.155 119 Y CA -1.243 56.844 58.100 -0.021 0.000 1.046 119 Y CB 1.071 39.515 38.460 -0.027 0.000 1.303 119 Y HN 0.607 nan 8.280 nan 0.000 0.460 120 E N 2.288 122.534 120.200 0.077 0.000 2.185 120 E HA 0.211 4.562 4.350 0.002 0.000 0.261 120 E C -1.985 174.687 176.600 0.120 0.000 0.879 120 E CA -0.627 55.762 56.400 -0.019 0.000 0.756 120 E CB 1.237 30.948 29.700 0.019 0.000 1.152 120 E HN 0.773 nan 8.360 nan 0.000 0.416 121 D N 3.690 124.137 120.400 0.079 0.000 2.481 121 D HA 0.146 4.787 4.640 0.002 0.000 0.246 121 D C -1.126 175.216 176.300 0.070 0.000 1.109 121 D CA -0.207 53.881 54.000 0.147 0.000 0.845 121 D CB 1.248 42.217 40.800 0.282 0.000 1.160 121 D HN 0.532 nan 8.370 nan 0.000 0.534 122 T N 4.687 119.276 114.554 0.058 0.000 2.781 122 T HA -0.166 4.185 4.350 0.002 0.000 0.476 122 T C 0.335 175.050 174.700 0.025 0.000 0.785 122 T CA 0.832 62.955 62.100 0.038 0.000 2.497 122 T CB -0.760 68.131 68.868 0.038 0.000 1.663 122 T HN 0.763 nan 8.240 nan 0.000 0.547 123 D N -1.324 119.089 120.400 0.023 0.000 4.508 123 D HA -0.268 4.373 4.640 0.002 0.000 0.178 123 D C 1.114 177.417 176.300 0.006 0.000 0.644 123 D CA 1.813 55.822 54.000 0.016 0.000 1.244 123 D CB -1.327 39.481 40.800 0.014 0.000 0.727 123 D HN 0.856 nan 8.370 nan 0.000 0.495 124 L N 0.053 121.275 121.223 -0.001 0.000 2.517 124 L HA 0.364 4.705 4.340 0.002 0.000 0.294 124 L C 0.465 177.301 176.870 -0.057 0.000 1.264 124 L CA 0.286 55.116 54.840 -0.018 0.000 0.839 124 L CB -0.061 41.989 42.059 -0.014 0.000 1.098 124 L HN 0.424 nan 8.230 nan 0.000 0.525 125 A N 2.708 125.477 122.820 -0.085 0.000 2.304 125 A HA 0.745 5.066 4.320 0.002 0.000 0.314 125 A C -0.242 177.182 177.584 -0.266 0.000 1.187 125 A CA -0.716 51.211 52.037 -0.184 0.000 0.810 125 A CB 1.282 20.213 19.000 -0.115 0.000 1.183 125 A HN 0.749 nan 8.150 nan 0.000 0.487 126 M N 0.840 120.100 119.600 -0.565 0.000 2.278 126 M HA 0.660 5.141 4.480 0.002 0.000 0.227 126 M C -0.813 175.202 176.300 -0.475 0.000 1.138 126 M CA -0.548 54.447 55.300 -0.509 0.000 1.014 126 M CB 0.551 32.842 32.600 -0.515 0.000 1.289 126 M HN 0.503 nan 8.290 nan 0.000 0.567 127 L N 0.989 122.086 121.223 -0.210 0.000 2.541 127 L HA 0.343 4.684 4.340 0.002 0.000 0.266 127 L C -1.017 175.893 176.870 0.066 0.000 0.966 127 L CA -0.300 54.485 54.840 -0.092 0.000 0.871 127 L CB 1.412 43.388 42.059 -0.138 0.000 1.232 127 L HN 0.499 nan 8.230 nan 0.000 0.408 128 E N 1.834 122.135 120.200 0.168 0.000 2.437 128 E HA 0.355 4.706 4.350 0.002 0.000 0.263 128 E C 0.098 176.725 176.600 0.045 0.000 1.030 128 E CA 0.287 56.762 56.400 0.125 0.000 0.934 128 E CB 0.792 30.529 29.700 0.063 0.000 0.943 128 E HN 0.667 nan 8.360 nan 0.000 0.444 129 T N -1.004 113.587 114.554 0.062 0.000 2.716 129 T HA 0.449 4.800 4.350 0.002 0.000 0.286 129 T C -0.606 174.175 174.700 0.134 0.000 1.052 129 T CA -0.812 61.329 62.100 0.068 0.000 1.024 129 T CB 2.084 70.987 68.868 0.060 0.000 1.349 129 T HN 0.525 nan 8.240 nan 0.000 0.525 130 H N 0.988 120.071 119.070 0.021 0.000 3.225 130 H HA 0.193 4.750 4.556 0.002 0.000 0.338 130 H C -1.338 173.988 175.328 -0.004 0.000 1.433 130 H CA -0.824 55.236 56.048 0.021 0.000 1.648 130 H CB 0.078 29.814 29.762 -0.042 0.000 2.064 130 H HN 0.820 nan 8.280 nan 0.000 0.587 131 Y N 3.430 123.706 120.300 -0.040 0.000 2.890 131 Y HA 0.243 4.794 4.550 0.002 0.000 0.341 131 Y C -1.110 174.838 175.900 0.079 0.000 1.269 131 Y CA -0.261 57.798 58.100 -0.069 0.000 1.517 131 Y CB 0.021 38.372 38.460 -0.182 0.000 1.314 131 Y HN 0.476 nan 8.280 nan 0.000 0.622 132 Y N 2.622 122.826 120.300 -0.160 0.000 2.442 132 Y HA 0.566 5.117 4.550 0.002 0.000 0.344 132 Y C 0.589 176.399 175.900 -0.150 0.000 0.976 132 Y CA -0.698 57.289 58.100 -0.189 0.000 1.040 132 Y CB 1.953 40.337 38.460 -0.127 0.000 1.228 132 Y HN 1.140 nan 8.280 nan 0.000 0.451 133 G N 2.289 110.544 108.800 -0.908 0.000 2.234 133 G HA2 0.024 3.985 3.960 0.002 0.000 0.235 133 G HA3 0.024 3.985 3.960 0.002 0.000 0.235 133 G C 0.714 175.388 174.900 -0.378 0.000 0.997 133 G CA 0.199 44.809 45.100 -0.816 0.000 0.623 133 G HN 2.191 nan 8.290 nan 0.000 0.514 134 G N -0.356 108.355 108.800 -0.148 0.000 2.643 134 G HA2 0.104 4.065 3.960 0.002 0.000 0.280 134 G HA3 0.104 4.065 3.960 0.002 0.000 0.280 134 G C 0.617 175.480 174.900 -0.061 0.000 1.120 134 G CA 0.384 45.492 45.100 0.014 0.000 1.165 134 G HN 1.912 nan 8.290 nan 0.000 0.540 135 I N -1.967 118.504 120.570 -0.166 0.000 3.291 135 I HA 0.368 4.539 4.170 0.002 0.000 0.279 135 I C 2.059 177.965 176.117 -0.352 0.000 1.294 135 I CA 0.325 61.493 61.300 -0.219 0.000 1.428 135 I CB -0.194 37.544 38.000 -0.436 0.000 1.070 135 I HN 0.243 nan 8.210 nan 0.000 0.478 136 K N 1.476 121.562 120.400 -0.524 0.000 4.460 136 K HA -0.308 4.013 4.320 0.002 0.000 0.286 136 K C 0.525 176.730 176.600 -0.659 0.000 0.773 136 K CA 2.352 58.293 56.287 -0.577 0.000 1.065 136 K CB -1.289 31.089 32.500 -0.204 0.000 1.517 136 K HN 0.576 nan 8.250 nan 0.000 0.679 137 K N 1.121 121.320 120.400 -0.335 0.000 2.228 137 K HA 0.031 4.352 4.320 0.002 0.000 0.284 137 K C -0.253 176.268 176.600 -0.132 0.000 1.088 137 K CA 0.016 56.218 56.287 -0.143 0.000 0.941 137 K CB -0.102 32.384 32.500 -0.025 0.000 1.158 137 K HN 0.221 nan 8.250 nan 0.000 0.438 138 Y N 1.304 121.589 120.300 -0.025 0.000 2.544 138 Y HA -0.035 4.516 4.550 0.001 0.000 0.356 138 Y C 0.539 176.517 175.900 0.130 0.000 1.173 138 Y CA -0.100 57.996 58.100 -0.007 0.000 1.318 138 Y CB -0.167 38.221 38.460 -0.118 0.000 1.207 138 Y HN 0.411 nan 8.280 nan 0.000 0.490 139 Q N -0.879 119.079 119.800 0.262 0.000 3.170 139 Q HA 0.036 4.376 4.340 0.002 0.000 0.346 139 Q C -0.222 175.927 176.000 0.249 0.000 1.333 139 Q CA 0.151 56.077 55.803 0.205 0.000 0.958 139 Q CB -0.618 28.193 28.738 0.121 0.000 1.600 139 Q HN 0.542 nan 8.270 nan 0.000 0.482 140 W N -0.486 120.855 121.300 0.068 0.000 2.991 140 W HA 0.195 4.855 4.660 0.001 0.000 0.391 140 W C 0.770 177.334 176.519 0.075 0.000 1.054 140 W CA -0.337 57.050 57.345 0.069 0.000 1.856 140 W CB 0.417 29.912 29.460 0.059 0.000 1.132 140 W HN 0.180 nan 8.180 nan 0.000 0.601 141 V N -2.222 117.837 119.914 0.241 0.000 2.987 141 V HA 0.003 4.123 4.120 0.002 0.000 0.130 141 V C 1.883 178.049 176.094 0.120 0.000 0.992 141 V CA 1.394 63.796 62.300 0.170 0.000 1.418 141 V CB -1.577 30.322 31.823 0.127 0.000 0.961 141 V HN 0.036 nan 8.190 nan 0.000 0.398 142 T N 2.207 116.813 114.554 0.087 0.000 2.850 142 T HA -0.245 4.106 4.350 0.002 0.000 0.232 142 T C 0.870 175.606 174.700 0.060 0.000 1.186 142 T CA 2.507 64.645 62.100 0.063 0.000 1.104 142 T CB -1.198 67.697 68.868 0.045 0.000 0.792 142 T HN 0.874 nan 8.240 nan 0.000 0.505 143 L N 1.744 123.002 121.223 0.058 0.000 2.506 143 L HA 0.316 4.657 4.340 0.002 0.000 0.281 143 L C -2.790 174.126 176.870 0.077 0.000 1.228 143 L CA -1.884 52.994 54.840 0.062 0.000 0.850 143 L CB -1.081 41.023 42.059 0.076 0.000 1.110 143 L HN -0.044 nan 8.230 nan 0.000 0.496 144 P HA 0.264 nan 4.420 nan 0.000 0.264 144 P C -0.712 176.649 177.300 0.102 0.000 1.193 144 P CA -0.002 63.152 63.100 0.091 0.000 0.763 144 P CB 0.718 32.466 31.700 0.081 0.000 0.810 145 L N 2.872 124.178 121.223 0.138 0.000 2.319 145 L HA 0.800 5.141 4.340 0.002 0.000 0.267 145 L C 0.225 177.237 176.870 0.237 0.000 1.011 145 L CA -0.755 54.176 54.840 0.153 0.000 0.818 145 L CB 1.437 43.612 42.059 0.194 0.000 1.316 145 L HN 0.340 nan 8.230 nan 0.000 0.432 146 A N 2.151 125.085 122.820 0.190 0.000 2.413 146 A HA 0.873 5.194 4.320 0.002 0.000 0.307 146 A C -0.920 176.796 177.584 0.219 0.000 1.087 146 A CA -0.484 51.705 52.037 0.254 0.000 0.750 146 A CB 0.998 20.141 19.000 0.238 0.000 1.296 146 A HN 0.563 nan 8.150 nan 0.000 0.423 147 I N 1.699 122.356 120.570 0.145 0.000 2.359 147 I HA 0.469 4.639 4.170 0.002 0.000 0.294 147 I C -0.009 176.139 176.117 0.052 0.000 0.987 147 I CA -0.309 61.017 61.300 0.043 0.000 1.225 147 I CB 1.335 39.232 38.000 -0.171 0.000 1.366 147 I HN 0.780 nan 8.210 nan 0.000 0.466 148 H N 2.675 121.718 119.070 -0.044 0.000 3.436 148 H HA 0.865 5.422 4.556 0.002 0.000 0.312 148 H C 0.392 175.691 175.328 -0.048 0.000 1.675 148 H CA 0.052 56.081 56.048 -0.032 0.000 1.361 148 H CB 1.074 30.820 29.762 -0.026 0.000 1.731 148 H HN 0.794 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 0.115 4.076 3.960 0.002 0.000 0.208 149 G HA3 0.115 4.076 3.960 0.002 0.000 0.208 149 G C -1.340 173.546 174.900 -0.023 0.000 1.308 149 G CA -0.272 44.839 45.100 0.019 0.000 0.924 149 G HN 0.951 nan 8.290 nan 0.000 0.540 150 V N -0.268 119.619 119.914 -0.046 0.000 3.012 150 V HA 0.781 4.901 4.120 0.002 0.000 0.307 150 V C -0.675 175.364 176.094 -0.091 0.000 1.166 150 V CA -0.808 61.451 62.300 -0.068 0.000 0.974 150 V CB 1.838 33.635 31.823 -0.043 0.000 1.040 150 V HN 1.053 nan 8.190 nan 0.000 0.428 151 I N 5.235 125.727 120.570 -0.130 0.000 2.474 151 I HA 0.578 4.749 4.170 0.002 0.000 0.294 151 I C -0.814 175.234 176.117 -0.114 0.000 1.005 151 I CA -1.068 60.141 61.300 -0.152 0.000 1.113 151 I CB 2.103 39.944 38.000 -0.266 0.000 1.289 151 I HN 0.319 nan 8.210 nan 0.000 0.436 152 V N 6.108 125.965 119.914 -0.095 0.000 2.357 152 V HA 0.307 4.428 4.120 0.002 0.000 0.284 152 V C 0.315 176.367 176.094 -0.071 0.000 1.018 152 V CA -1.003 61.257 62.300 -0.068 0.000 0.841 152 V CB 1.242 33.037 31.823 -0.047 0.000 0.991 152 V HN 0.602 nan 8.190 nan 0.000 0.437 153 K N 3.046 123.409 120.400 -0.061 0.000 2.286 153 K HA 0.106 4.427 4.320 0.002 0.000 0.256 153 K C 1.261 177.837 176.600 -0.040 0.000 0.999 153 K CA -0.191 56.063 56.287 -0.054 0.000 0.908 153 K CB 0.949 33.426 32.500 -0.039 0.000 0.981 153 K HN 0.537 nan 8.250 nan 0.000 0.500 154 K N 1.403 121.782 120.400 -0.035 0.000 2.147 154 K HA -0.185 4.136 4.320 0.002 0.000 0.205 154 K C 0.962 177.551 176.600 -0.018 0.000 1.049 154 K CA 2.046 58.319 56.287 -0.024 0.000 0.936 154 K CB 0.020 32.508 32.500 -0.019 0.000 0.722 154 K HN 0.593 nan 8.250 nan 0.000 0.446 155 D N -1.489 118.901 120.400 -0.017 0.000 2.348 155 D HA -0.037 4.604 4.640 0.002 0.000 0.216 155 D C 1.139 177.432 176.300 -0.012 0.000 0.970 155 D CA 1.118 55.110 54.000 -0.012 0.000 0.889 155 D CB 0.065 40.859 40.800 -0.011 0.000 0.912 155 D HN 0.394 nan 8.370 nan 0.000 0.524 156 G N -0.982 107.808 108.800 -0.016 0.000 2.184 156 G HA2 -0.223 3.738 3.960 0.002 0.000 0.206 156 G HA3 -0.223 3.738 3.960 0.002 0.000 0.206 156 G C 0.274 175.165 174.900 -0.014 0.000 0.995 156 G CA 0.082 45.173 45.100 -0.015 0.000 0.651 156 G HN 0.417 nan 8.290 nan 0.000 0.511 157 T N 1.641 116.186 114.554 -0.015 0.000 2.817 157 T HA 0.447 4.798 4.350 0.002 0.000 0.295 157 T C 0.768 175.457 174.700 -0.018 0.000 0.958 157 T CA 0.357 62.450 62.100 -0.012 0.000 1.157 157 T CB 1.061 69.924 68.868 -0.009 0.000 0.898 157 T HN 0.292 nan 8.240 nan 0.000 0.536 158 I N 4.681 125.243 120.570 -0.012 0.000 2.301 158 I HA 0.247 4.418 4.170 0.002 0.000 0.292 158 I C 0.405 176.517 176.117 -0.009 0.000 1.046 158 I CA -0.703 60.587 61.300 -0.017 0.000 1.282 158 I CB 0.820 38.813 38.000 -0.012 0.000 1.409 158 I HN 0.389 nan 8.210 nan 0.000 0.484 159 V N 4.501 124.403 119.914 -0.021 0.000 2.427 159 V HA 0.526 4.647 4.120 0.002 0.000 0.286 159 V C -0.202 175.884 176.094 -0.013 0.000 1.034 159 V CA -0.725 61.580 62.300 0.008 0.000 0.893 159 V CB 1.471 33.307 31.823 0.021 0.000 0.982 159 V HN 0.571 nan 8.190 nan 0.000 0.452 160 N N 3.380 122.101 118.700 0.035 0.000 2.438 160 N HA 0.582 5.323 4.740 0.002 0.000 0.282 160 N C -0.780 174.759 175.510 0.048 0.000 1.037 160 N CA -0.276 52.786 53.050 0.019 0.000 0.942 160 N CB 2.050 40.553 38.487 0.027 0.000 1.136 160 N HN 0.664 nan 8.380 nan 0.000 0.481 161 V N 1.083 120.977 119.914 -0.032 0.000 2.495 161 V HA 0.421 4.542 4.120 0.002 0.000 0.298 161 V C -0.191 175.857 176.094 -0.077 0.000 1.031 161 V CA -0.694 61.583 62.300 -0.038 0.000 0.871 161 V CB 1.767 33.476 31.823 -0.190 0.000 0.988 161 V HN 0.840 nan 8.190 nan 0.000 0.432 162 C N 5.958 125.215 119.300 -0.072 0.000 3.354 162 C HA 0.590 5.051 4.460 0.002 0.000 0.314 162 C C -0.803 174.111 174.990 -0.127 0.000 1.019 162 C CA -0.219 58.639 59.018 -0.265 0.000 1.293 162 C CB -0.427 27.161 27.740 -0.254 0.000 1.747 162 C HN 0.679 nan 8.230 nan 0.000 0.580 163 V N 4.203 124.084 119.914 -0.055 0.000 2.513 163 V HA 0.866 4.987 4.120 0.002 0.000 0.299 163 V C 1.133 177.322 176.094 0.158 0.000 1.035 163 V CA 0.839 63.202 62.300 0.105 0.000 0.889 163 V CB 1.451 33.431 31.823 0.261 0.000 0.988 163 V HN 1.227 nan 8.190 nan 0.000 0.440 164 G N 3.025 111.905 108.800 0.133 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 0.550 175.504 174.900 0.090 0.000 0.990 164 G CA 0.234 45.411 45.100 0.129 0.000 0.646 164 G HN 0.588 nan 8.290 nan 0.000 0.517 165 E N 0.694 120.929 120.200 0.058 0.000 2.099 165 E HA 0.071 4.422 4.350 0.002 0.000 0.191 165 E C 0.705 177.330 176.600 0.041 0.000 0.962 165 E CA 0.245 56.680 56.400 0.058 0.000 0.826 165 E CB -0.060 29.666 29.700 0.043 0.000 0.788 165 E HN 0.546 nan 8.360 nan 0.000 0.461 166 D N 2.049 122.464 120.400 0.026 0.000 2.399 166 D HA -0.035 4.606 4.640 0.002 0.000 0.241 166 D C 0.492 176.805 176.300 0.021 0.000 1.133 166 D CA 0.139 54.151 54.000 0.020 0.000 0.890 166 D CB 0.770 41.577 40.800 0.011 0.000 1.201 166 D HN -0.026 nan 8.370 nan 0.000 0.432 167 D N 0.949 121.361 120.400 0.020 0.000 2.389 167 D HA -0.113 4.528 4.640 0.002 0.000 0.221 167 D C 0.729 177.033 176.300 0.008 0.000 0.974 167 D CA 0.780 54.791 54.000 0.017 0.000 0.923 167 D CB 0.262 41.073 40.800 0.018 0.000 0.892 167 D HN 0.315 nan 8.370 nan 0.000 0.518 168 N N 0.500 119.203 118.700 0.005 0.000 2.184 168 N HA -0.006 4.735 4.740 0.002 0.000 0.206 168 N C -0.145 175.361 175.510 -0.006 0.000 1.151 168 N CA -0.049 53.000 53.050 -0.002 0.000 0.878 168 N CB 1.061 39.547 38.487 -0.002 0.000 1.014 168 N HN 0.116 nan 8.380 nan 0.000 0.512 169 D N 2.168 122.568 120.400 0.001 0.000 2.304 169 D HA 0.219 4.860 4.640 0.002 0.000 0.247 169 D C -1.792 174.493 176.300 -0.025 0.000 1.089 169 D CA -0.960 53.042 54.000 0.003 0.000 0.910 169 D CB 1.444 42.262 40.800 0.030 0.000 1.199 169 D HN 0.099 nan 8.370 nan 0.000 0.426 170 P HA 0.131 nan 4.420 nan 0.000 0.274 170 P C -0.376 176.770 177.300 -0.258 0.000 1.256 170 P CA -0.408 62.586 63.100 -0.176 0.000 0.795 170 P CB 0.910 32.472 31.700 -0.229 0.000 1.038 171 V N -3.009 116.667 119.914 -0.396 0.000 3.181 171 V HA 0.757 4.878 4.120 0.002 0.000 0.314 171 V C -0.638 175.025 176.094 -0.719 0.000 1.173 171 V CA -0.799 61.304 62.300 -0.329 0.000 1.052 171 V CB 1.352 33.124 31.823 -0.085 0.000 1.123 171 V HN 0.394 nan 8.190 nan 0.000 0.454 172 F N -0.929 119.045 119.950 0.040 0.000 2.675 172 F HA 1.018 5.545 4.527 0.001 0.000 0.324 172 F C 0.590 176.421 175.800 0.051 0.000 1.106 172 F CA 0.015 58.040 58.000 0.041 0.000 0.970 172 F CB 2.162 41.188 39.000 0.043 0.000 1.385 172 F HN 1.092 nan 8.300 nan 0.000 0.489 173 G N -0.369 108.587 108.800 0.260 0.000 2.356 173 G HA2 0.495 4.456 3.960 0.002 0.000 0.294 173 G HA3 0.495 4.456 3.960 0.002 0.000 0.294 173 G C -2.556 172.436 174.900 0.153 0.000 1.423 173 G CA -0.731 44.477 45.100 0.180 0.000 0.806 173 G HN 0.498 nan 8.290 nan 0.000 0.527 174 V N 1.290 121.290 119.914 0.144 0.000 2.427 174 V HA 0.625 4.746 4.120 0.002 0.000 0.286 174 V C 0.907 177.059 176.094 0.097 0.000 1.034 174 V CA -0.170 62.204 62.300 0.123 0.000 0.893 174 V CB 1.185 33.096 31.823 0.145 0.000 0.982 174 V HN 1.154 nan 8.190 nan 0.000 0.452 175 S N 2.897 118.643 115.700 0.077 0.000 2.645 175 S HA 0.644 5.115 4.470 0.002 0.000 0.266 175 S C -0.687 173.945 174.600 0.054 0.000 1.258 175 S CA -0.551 57.685 58.200 0.060 0.000 0.990 175 S CB 1.659 64.889 63.200 0.050 0.000 0.967 175 S HN 0.821 nan 8.310 nan 0.000 0.556 176 D N -0.588 119.838 120.400 0.044 0.000 2.937 176 D HA 0.322 4.963 4.640 0.002 0.000 0.215 176 D C -0.371 175.946 176.300 0.028 0.000 1.274 176 D CA -0.626 53.396 54.000 0.036 0.000 0.869 176 D CB 0.879 41.703 40.800 0.039 0.000 1.675 176 D HN 0.658 nan 8.370 nan 0.000 0.538 177 I N 2.460 123.044 120.570 0.024 0.000 3.017 177 I HA -0.014 4.157 4.170 0.002 0.000 0.310 177 I C 1.037 177.165 176.117 0.018 0.000 1.220 177 I CA -0.165 61.149 61.300 0.024 0.000 1.450 177 I CB -0.185 37.827 38.000 0.019 0.000 1.317 177 I HN 0.334 nan 8.210 nan 0.000 0.570 178 L N 5.048 126.289 121.223 0.031 0.000 2.467 178 L HA 0.186 4.527 4.340 0.002 0.000 0.270 178 L C 1.497 178.345 176.870 -0.036 0.000 1.205 178 L CA -0.885 53.965 54.840 0.015 0.000 0.828 178 L CB 0.698 42.818 42.059 0.101 0.000 1.101 178 L HN 0.667 nan 8.230 nan 0.000 0.479 179 V N -0.962 118.866 119.914 -0.145 0.000 2.469 179 V HA -0.263 3.858 4.120 0.002 0.000 0.251 179 V C 2.253 178.257 176.094 -0.151 0.000 1.064 179 V CA 1.744 63.942 62.300 -0.170 0.000 1.066 179 V CB -1.483 30.198 31.823 -0.237 0.000 0.667 179 V HN 0.975 nan 8.190 nan 0.000 0.461 180 H N 0.335 119.411 119.070 0.009 0.000 2.422 180 H HA 0.001 4.558 4.556 0.002 0.000 0.298 180 H C 1.551 176.884 175.328 0.007 0.000 1.098 180 H CA 2.043 58.095 56.048 0.007 0.000 1.315 180 H CB 0.076 29.842 29.762 0.007 0.000 1.382 180 H HN 0.462 nan 8.280 nan 0.000 0.523 181 L N -0.541 120.747 121.223 0.107 0.000 3.069 181 L HA 0.305 4.646 4.340 0.002 0.000 0.271 181 L C 1.766 178.656 176.870 0.033 0.000 1.201 181 L CA 0.167 55.045 54.840 0.065 0.000 1.015 181 L CB 0.418 42.514 42.059 0.062 0.000 1.371 181 L HN 0.041 nan 8.230 nan 0.000 0.574 182 A N -1.273 121.557 122.820 0.017 0.000 2.259 182 A HA 0.030 4.351 4.320 0.002 0.000 0.208 182 A C 2.275 179.861 177.584 0.005 0.000 1.201 182 A CA 0.974 53.015 52.037 0.005 0.000 0.824 182 A CB -0.259 18.737 19.000 -0.008 0.000 0.838 182 A HN 0.292 nan 8.150 nan 0.000 0.485 183 S N 0.368 116.074 115.700 0.010 0.000 2.368 183 S HA -0.274 4.197 4.470 0.002 0.000 0.226 183 S C 1.812 176.416 174.600 0.007 0.000 1.044 183 S CA 2.089 60.295 58.200 0.009 0.000 1.062 183 S CB -0.286 62.923 63.200 0.015 0.000 0.931 183 S HN 0.705 nan 8.310 nan 0.000 0.440 184 E N 0.308 120.513 120.200 0.008 0.000 2.333 184 E HA -0.076 4.275 4.350 0.002 0.000 0.198 184 E C 1.091 177.692 176.600 0.001 0.000 1.007 184 E CA 0.366 56.768 56.400 0.005 0.000 0.845 184 E CB 0.025 29.728 29.700 0.005 0.000 0.766 184 E HN 0.607 nan 8.360 nan 0.000 0.507 185 Q N 1.132 120.932 119.800 0.001 0.000 2.681 185 Q HA 0.122 4.463 4.340 0.002 0.000 0.222 185 Q C 0.538 176.538 176.000 -0.000 0.000 1.258 185 Q CA -0.212 55.590 55.803 -0.002 0.000 1.014 185 Q CB 0.177 28.914 28.738 -0.002 0.000 1.384 185 Q HN 0.393 nan 8.270 nan 0.000 0.570 186 L N -0.048 121.175 121.223 0.000 0.000 2.953 186 L HA 0.534 4.875 4.340 0.002 0.000 0.258 186 L C 0.260 177.131 176.870 0.002 0.000 1.100 186 L CA -0.420 54.421 54.840 0.002 0.000 0.971 186 L CB 0.224 42.285 42.059 0.003 0.000 1.474 186 L HN 0.197 nan 8.230 nan 0.000 0.540 187 E N 3.075 123.275 120.200 -0.000 0.000 2.465 187 E HA 0.073 4.423 4.350 0.002 0.000 0.260 187 E C -0.513 176.087 176.600 -0.001 0.000 0.980 187 E CA 0.286 56.686 56.400 -0.001 0.000 0.927 187 E CB 0.270 29.968 29.700 -0.004 0.000 0.934 187 E HN 0.105 nan 8.360 nan 0.000 0.459 188 K N 3.472 123.874 120.400 0.002 0.000 5.135 188 K HA -0.275 4.046 4.320 0.002 0.000 0.556 188 K C 0.524 177.129 176.600 0.008 0.000 1.469 188 K CA 1.063 57.353 56.287 0.005 0.000 1.255 188 K CB -0.309 32.193 32.500 0.002 0.000 1.862 188 K HN 0.761 nan 8.250 nan 0.000 0.289 189 K N 2.309 122.717 120.400 0.012 0.000 2.209 189 K HA -0.115 4.206 4.320 0.002 0.000 0.204 189 K C 1.952 178.568 176.600 0.026 0.000 1.048 189 K CA 1.391 57.689 56.287 0.018 0.000 0.940 189 K CB -0.043 32.468 32.500 0.018 0.000 0.729 189 K HN 0.607 nan 8.250 nan 0.000 0.451 190 A N 0.271 123.103 122.820 0.020 0.000 1.985 190 A HA -0.157 4.164 4.320 0.002 0.000 0.223 190 A C 0.684 178.298 177.584 0.051 0.000 1.189 190 A CA 1.987 54.041 52.037 0.028 0.000 0.658 190 A CB -0.234 18.777 19.000 0.018 0.000 0.820 190 A HN 0.283 nan 8.150 nan 0.000 0.464 191 S N -3.066 112.651 115.700 0.029 0.000 2.354 191 S HA 0.371 4.842 4.470 0.002 0.000 0.306 191 S C -0.336 174.240 174.600 -0.039 0.000 0.900 191 S CA -0.338 57.865 58.200 0.005 0.000 0.921 191 S CB 0.958 64.151 63.200 -0.011 0.000 1.209 191 S HN 0.367 nan 8.310 nan 0.000 0.433 192 K N 2.076 122.451 120.400 -0.042 0.000 2.533 192 K HA 0.497 4.818 4.320 0.002 0.000 0.202 192 K C -1.049 175.510 176.600 -0.068 0.000 1.096 192 K CA 0.296 56.555 56.287 -0.047 0.000 1.056 192 K CB 1.051 33.540 32.500 -0.019 0.000 0.890 192 K HN 0.363 nan 8.250 nan 0.000 0.552 193 V N 1.856 121.701 119.914 -0.115 0.000 2.555 193 V HA 0.414 4.535 4.120 0.002 0.000 0.283 193 V C -0.347 175.499 176.094 -0.413 0.000 1.020 193 V CA -0.476 61.736 62.300 -0.146 0.000 0.883 193 V CB 1.463 33.268 31.823 -0.031 0.000 1.030 193 V HN 0.239 nan 8.190 nan 0.000 0.448 194 I N 1.670 121.955 120.570 -0.474 0.000 4.845 194 I HA 0.165 4.336 4.170 0.002 0.000 0.376 194 I C 1.388 177.211 176.117 -0.490 0.000 1.188 194 I CA 0.084 60.875 61.300 -0.848 0.000 1.390 194 I CB 0.464 38.018 38.000 -0.744 0.000 1.939 194 I HN 0.763 nan 8.210 nan 0.000 0.641 195 E N 1.689 121.730 120.200 -0.264 0.000 2.589 195 E HA -0.057 4.294 4.350 0.002 0.000 0.266 195 E C 0.447 176.980 176.600 -0.111 0.000 1.387 195 E CA 0.963 57.274 56.400 -0.149 0.000 1.155 195 E CB 0.231 29.879 29.700 -0.086 0.000 0.967 195 E HN 0.206 nan 8.360 nan 0.000 0.529 196 G N 0.212 108.978 108.800 -0.057 0.000 4.658 196 G HA2 0.111 4.072 3.960 0.002 0.000 0.279 196 G HA3 0.111 4.072 3.960 0.002 0.000 0.279 196 G C -0.608 174.303 174.900 0.018 0.000 0.997 196 G CA -0.363 44.728 45.100 -0.015 0.000 0.765 196 G HN 0.383 nan 8.290 nan 0.000 0.442 197 E N 1.402 121.618 120.200 0.027 0.000 4.170 197 E HA 0.200 4.551 4.350 0.002 0.000 0.215 197 E C -1.178 175.517 176.600 0.158 0.000 1.119 197 E CA -0.476 55.975 56.400 0.086 0.000 1.396 197 E CB 0.231 29.912 29.700 -0.032 0.000 1.182 197 E HN 0.466 nan 8.360 nan 0.000 0.438 198 D N -0.189 120.282 120.400 0.118 0.000 2.592 198 D HA 0.563 5.204 4.640 0.002 0.000 0.259 198 D C 0.240 176.596 176.300 0.094 0.000 1.144 198 D CA -1.300 52.761 54.000 0.102 0.000 1.080 198 D CB 0.831 41.676 40.800 0.075 0.000 1.225 198 D HN -0.046 nan 8.370 nan 0.000 0.619 199 L N 0.826 122.100 121.223 0.085 0.000 2.706 199 L HA -0.108 4.233 4.340 0.002 0.000 0.666 199 L C -1.406 175.497 176.870 0.054 0.000 1.021 199 L CA -0.271 54.620 54.840 0.086 0.000 1.360 199 L CB -1.734 40.374 42.059 0.081 0.000 1.957 199 L HN 0.803 nan 8.230 nan 0.000 0.920 200 N N 5.473 124.212 118.700 0.065 0.000 2.472 200 N HA 0.454 5.195 4.740 0.002 0.000 0.277 200 N C 1.109 176.699 175.510 0.133 0.000 1.081 200 N CA -0.227 52.842 53.050 0.032 0.000 0.973 200 N CB 1.104 39.597 38.487 0.010 0.000 1.105 200 N HN 0.798 nan 8.380 nan 0.000 0.470 201 I N -1.147 119.495 120.570 0.120 0.000 3.956 201 I HA 0.332 4.503 4.170 0.002 0.000 0.333 201 I C -0.137 176.085 176.117 0.175 0.000 1.302 201 I CA -0.415 61.055 61.300 0.283 0.000 1.122 201 I CB -0.209 37.929 38.000 0.229 0.000 1.013 201 I HN 0.488 nan 8.210 nan 0.000 0.405 202 L N -0.850 120.415 121.223 0.070 0.000 2.830 202 L HA 0.594 4.935 4.340 0.002 0.000 0.259 202 L C -1.708 175.169 176.870 0.011 0.000 0.926 202 L CA -0.726 54.137 54.840 0.038 0.000 0.993 202 L CB 1.275 43.362 42.059 0.047 0.000 1.589 202 L HN -0.025 nan 8.230 nan 0.000 0.460 203 I N 1.720 122.293 120.570 0.006 0.000 3.474 203 I HA 0.917 5.088 4.170 0.002 0.000 0.294 203 I C 1.662 177.783 176.117 0.006 0.000 1.185 203 I CA 1.057 62.359 61.300 0.003 0.000 1.003 203 I CB 1.723 39.723 38.000 -0.000 0.000 1.327 203 I HN 0.989 nan 8.210 nan 0.000 0.541 204 G N 0.977 109.781 108.800 0.006 0.000 3.318 204 G HA2 -0.394 3.567 3.960 0.002 0.000 0.519 204 G HA3 -0.394 3.567 3.960 0.002 0.000 0.519 204 G C 0.586 175.493 174.900 0.012 0.000 0.920 204 G CA 1.050 46.156 45.100 0.009 0.000 0.758 204 G HN 1.162 nan 8.290 nan 0.000 1.160 205 S N -0.657 115.049 115.700 0.011 0.000 3.348 205 S HA -0.225 4.246 4.470 0.002 0.000 0.366 205 S C 0.281 174.893 174.600 0.019 0.000 0.953 205 S CA 1.027 59.234 58.200 0.012 0.000 1.255 205 S CB -1.224 61.982 63.200 0.010 0.000 0.906 205 S HN 1.266 nan 8.310 nan 0.000 0.495 206 I N 1.218 121.802 120.570 0.023 0.000 2.355 206 I HA 0.612 4.783 4.170 0.002 0.000 0.288 206 I C -2.264 173.875 176.117 0.036 0.000 0.999 206 I CA -1.790 59.530 61.300 0.033 0.000 1.163 206 I CB 2.026 40.044 38.000 0.029 0.000 1.316 206 I HN 0.080 nan 8.210 nan 0.000 0.454 207 P HA 0.264 nan 4.420 nan 0.000 0.297 207 P C -1.552 175.785 177.300 0.061 0.000 1.136 207 P CA -0.364 62.778 63.100 0.069 0.000 0.704 207 P CB 1.280 33.049 31.700 0.114 0.000 1.779 208 L N 1.327 122.611 121.223 0.101 0.000 2.257 208 L HA 0.435 4.776 4.340 0.002 0.000 0.290 208 L C 0.331 177.258 176.870 0.094 0.000 1.044 208 L CA -0.071 54.806 54.840 0.061 0.000 0.810 208 L CB -0.272 41.769 42.059 -0.030 0.000 1.193 208 L HN 0.262 nan 8.230 nan 0.000 0.425 209 K N 2.556 122.988 120.400 0.054 0.000 3.185 209 K HA -0.266 4.055 4.320 0.002 0.000 0.298 209 K C 0.023 176.653 176.600 0.049 0.000 1.178 209 K CA 1.153 57.468 56.287 0.047 0.000 0.882 209 K CB -1.899 30.631 32.500 0.050 0.000 1.218 209 K HN 0.951 nan 8.250 nan 0.000 0.454 210 D N -1.728 118.707 120.400 0.059 0.000 2.701 210 D HA -0.176 4.465 4.640 0.002 0.000 0.235 210 D C 0.663 176.987 176.300 0.040 0.000 1.155 210 D CA 1.535 55.564 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 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.205 109.036 108.800 0.051 0.000 3.574 211 G HA2 0.198 4.159 3.960 0.002 0.000 0.262 211 G HA3 0.198 4.159 3.960 0.002 0.000 0.262 211 G C 0.725 175.619 174.900 -0.009 0.000 1.231 211 G CA -0.043 45.071 45.100 0.024 0.000 1.608 211 G HN 0.170 nan 8.290 nan 0.000 0.628 212 E N 0.457 120.655 120.200 -0.004 0.000 3.454 212 E HA -0.282 4.069 4.350 0.002 0.000 0.262 212 E C 0.347 176.918 176.600 -0.049 0.000 1.466 212 E CA 1.414 57.803 56.400 -0.019 0.000 2.118 212 E CB -0.808 28.878 29.700 -0.022 0.000 2.041 212 E HN 0.745 nan 8.360 nan 0.000 0.490 213 E N 0.509 120.674 120.200 -0.059 0.000 6.890 213 E HA -0.226 4.125 4.350 0.002 0.000 0.195 213 E C 0.421 176.995 176.600 -0.043 0.000 1.108 213 E CA 0.914 57.264 56.400 -0.084 0.000 1.547 213 E CB -0.359 29.220 29.700 -0.202 0.000 0.935 213 E HN 0.453 nan 8.360 nan 0.000 0.290 214 K N 1.946 122.334 120.400 -0.020 0.000 2.054 214 K HA -0.293 4.028 4.320 0.002 0.000 0.227 214 K C 0.771 177.380 176.600 0.015 0.000 1.019 214 K CA 2.553 58.841 56.287 0.001 0.000 0.978 214 K CB -0.363 32.141 32.500 0.005 0.000 0.782 214 K HN 0.631 nan 8.250 nan 0.000 0.454 215 Q N 1.289 121.102 119.800 0.021 0.000 3.107 215 Q HA 0.030 4.371 4.340 0.002 0.000 0.268 215 Q C 0.593 176.635 176.000 0.071 0.000 1.382 215 Q CA 0.102 55.934 55.803 0.047 0.000 0.927 215 Q CB 0.081 28.855 28.738 0.060 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.056 120.492 120.400 0.061 0.000 2.001 216 K HA -0.113 4.208 4.320 0.002 0.000 0.208 216 K C 1.829 178.490 176.600 0.101 0.000 1.048 216 K CA 1.042 57.384 56.287 0.091 0.000 0.932 216 K CB 0.096 32.633 32.500 0.060 0.000 0.715 216 K HN 0.204 nan 8.250 nan 0.000 0.437 217 V N 2.278 122.229 119.914 0.062 0.000 2.324 217 V HA -0.307 3.814 4.120 0.002 0.000 0.250 217 V C 2.400 178.523 176.094 0.048 0.000 1.060 217 V CA 1.831 64.157 62.300 0.043 0.000 1.042 217 V CB -0.456 31.379 31.823 0.021 0.000 0.650 217 V HN 0.367 nan 8.190 nan 0.000 0.450 218 K N -0.364 120.071 120.400 0.058 0.000 1.984 218 K HA -0.272 4.049 4.320 0.002 0.000 0.209 218 K C 2.322 178.982 176.600 0.100 0.000 1.046 218 K CA 2.051 58.375 56.287 0.062 0.000 0.934 218 K CB -0.380 32.161 32.500 0.068 0.000 0.717 218 K HN 0.559 nan 8.250 nan 0.000 0.438 219 H N 0.881 119.970 119.070 0.032 0.000 2.321 219 H HA -0.200 4.357 4.556 0.001 0.000 0.295 219 H C 1.907 177.258 175.328 0.037 0.000 1.102 219 H CA 2.479 58.548 56.048 0.036 0.000 1.266 219 H CB -0.493 29.287 29.762 0.029 0.000 1.363 219 H HN 0.411 nan 8.280 nan 0.000 0.492 220 N N -0.373 118.328 118.700 0.002 0.000 2.043 220 N HA -0.149 4.592 4.740 0.002 0.000 0.193 220 N C 1.948 177.431 175.510 -0.044 0.000 1.037 220 N CA 1.522 54.542 53.050 -0.051 0.000 0.851 220 N CB -0.479 38.016 38.487 0.013 0.000 1.027 220 N HN 0.393 nan 8.380 nan 0.000 0.422 221 I N -0.050 120.522 120.570 0.003 0.000 2.286 221 I HA -0.143 4.028 4.170 0.002 0.000 0.248 221 I C 2.150 178.290 176.117 0.038 0.000 1.115 221 I CA 1.023 62.343 61.300 0.032 0.000 1.392 221 I CB -0.437 37.595 38.000 0.052 0.000 1.065 221 I HN 0.299 nan 8.210 nan 0.000 0.418 222 M N 0.513 120.127 119.600 0.024 0.000 2.117 222 M HA -0.231 4.250 4.480 0.002 0.000 0.262 222 M C 2.197 178.490 176.300 -0.012 0.000 1.065 222 M CA 1.776 57.101 55.300 0.042 0.000 1.114 222 M CB -0.726 31.903 32.600 0.049 0.000 1.361 222 M HN 0.152 nan 8.290 nan 0.000 0.408 223 K N 0.321 120.661 120.400 -0.099 0.000 2.057 223 K HA -0.147 4.174 4.320 0.002 0.000 0.207 223 K C 1.895 178.473 176.600 -0.037 0.000 1.049 223 K CA 1.843 58.066 56.287 -0.106 0.000 0.931 223 K CB -0.651 31.733 32.500 -0.192 0.000 0.714 223 K HN 0.500 nan 8.250 nan 0.000 0.440 224 I N 1.086 121.646 120.570 -0.016 0.000 2.226 224 I HA -0.274 3.897 4.170 0.002 0.000 0.245 224 I C 2.303 178.450 176.117 0.049 0.000 1.100 224 I CA 0.665 61.973 61.300 0.013 0.000 1.374 224 I CB -0.164 37.854 38.000 0.030 0.000 1.057 224 I HN 0.091 nan 8.210 nan 0.000 0.413 225 L N 0.848 122.122 121.223 0.086 0.000 2.376 225 L HA -0.148 4.193 4.340 0.002 0.000 0.219 225 L C 1.982 178.942 176.870 0.149 0.000 1.133 225 L CA 1.450 56.388 54.840 0.165 0.000 0.816 225 L CB -0.777 41.381 42.059 0.165 0.000 0.933 225 L HN 0.263 nan 8.230 nan 0.000 0.449 226 N N -0.654 118.083 118.700 0.061 0.000 2.251 226 N HA -0.138 4.603 4.740 0.002 0.000 0.181 226 N C 1.704 177.223 175.510 0.015 0.000 1.019 226 N CA 1.074 54.144 53.050 0.034 0.000 0.862 226 N CB 0.124 38.611 38.487 -0.000 0.000 0.992 226 N HN 0.326 nan 8.380 nan 0.000 0.429 227 E N 0.113 120.308 120.200 -0.008 0.000 2.038 227 E HA -0.125 4.226 4.350 0.002 0.000 0.195 227 E C 0.162 176.713 176.600 -0.081 0.000 1.000 227 E CA 1.039 57.416 56.400 -0.037 0.000 0.803 227 E CB -0.005 29.671 29.700 -0.040 0.000 0.750 227 E HN 0.381 nan 8.360 nan 0.000 0.448 228 K N 0.016 120.335 120.400 -0.136 0.000 2.168 228 K HA 0.188 4.509 4.320 0.002 0.000 0.258 228 K C -0.357 176.059 176.600 -0.306 0.000 1.010 228 K CA -0.217 55.839 56.287 -0.386 0.000 0.929 228 K CB 0.539 32.643 32.500 -0.661 0.000 0.998 228 K HN 0.040 nan 8.250 nan 0.000 0.479 229 Y N -0.267 120.013 120.300 -0.033 0.000 2.904 229 Y HA -0.437 4.114 4.550 0.002 0.000 0.466 229 Y C 0.697 176.567 175.900 -0.049 0.000 1.202 229 Y CA 1.083 59.155 58.100 -0.047 0.000 2.492 229 Y CB -0.773 37.648 38.460 -0.065 0.000 1.237 229 Y HN 0.774 nan 8.280 nan 0.000 0.633 230 D N -0.281 120.207 120.400 0.147 0.000 3.941 230 D HA 0.180 4.821 4.640 0.002 0.000 0.254 230 D C -0.861 175.439 176.300 -0.001 0.000 1.536 230 D CA 0.512 54.538 54.000 0.043 0.000 0.788 230 D CB -0.841 39.973 40.800 0.022 0.000 1.432 230 D HN 0.611 nan 8.370 nan 0.000 0.733 231 I N -1.328 119.226 120.570 -0.026 0.000 3.078 231 I HA 0.761 4.932 4.170 0.002 0.000 0.318 231 I C 0.515 176.569 176.117 -0.104 0.000 1.016 231 I CA -0.571 60.654 61.300 -0.126 0.000 1.130 231 I CB 1.569 39.395 38.000 -0.289 0.000 1.397 231 I HN 0.033 nan 8.210 nan 0.000 0.570 232 S N -0.075 115.545 115.700 -0.134 0.000 2.745 232 S HA 0.339 4.810 4.470 0.002 0.000 0.306 232 S C 0.559 175.125 174.600 -0.057 0.000 1.137 232 S CA -0.694 57.471 58.200 -0.059 0.000 0.900 232 S CB 1.638 64.823 63.200 -0.025 0.000 1.176 232 S HN 0.779 nan 8.310 nan 0.000 0.520 233 E N 0.466 120.703 120.200 0.063 0.000 2.160 233 E HA -0.149 4.202 4.350 0.002 0.000 0.195 233 E C 0.995 177.722 176.600 0.212 0.000 0.991 233 E CA 1.005 57.524 56.400 0.198 0.000 0.810 233 E CB -0.015 29.790 29.700 0.175 0.000 0.742 233 E HN 0.722 nan 8.360 nan 0.000 0.466 234 E N -0.544 119.703 120.200 0.078 0.000 4.471 234 E HA -0.111 4.240 4.350 0.002 0.000 0.438 234 E C 0.303 176.883 176.600 -0.032 0.000 1.497 234 E CA 0.393 56.827 56.400 0.058 0.000 2.657 234 E CB 0.415 30.128 29.700 0.022 0.000 1.488 234 E HN -0.062 nan 8.360 nan 0.000 0.743 235 D N -1.700 118.668 120.400 -0.054 0.000 3.031 235 D HA -0.272 4.369 4.640 0.002 0.000 0.180 235 D C 1.137 177.363 176.300 -0.122 0.000 1.571 235 D CA 1.981 55.900 54.000 -0.135 0.000 2.057 235 D CB -1.518 39.127 40.800 -0.258 0.000 1.356 235 D HN 0.418 nan 8.370 nan 0.000 0.442 236 F N 1.004 120.930 119.950 -0.041 0.000 2.202 236 F HA -0.166 4.362 4.527 0.002 0.000 0.301 236 F C 2.608 178.381 175.800 -0.045 0.000 1.082 236 F CA 1.124 59.094 58.000 -0.050 0.000 1.313 236 F CB -0.065 38.912 39.000 -0.037 0.000 1.024 236 F HN 0.001 nan 8.300 nan 0.000 0.495 237 V N -0.636 119.364 119.914 0.143 0.000 2.392 237 V HA -0.275 3.846 4.120 0.002 0.000 0.249 237 V C 1.624 177.734 176.094 0.027 0.000 1.059 237 V CA 2.040 64.380 62.300 0.066 0.000 1.051 237 V CB -0.849 30.999 31.823 0.041 0.000 0.658 237 V HN 0.438 nan 8.190 nan 0.000 0.455 238 S N -0.873 114.832 115.700 0.007 0.000 2.481 238 S HA 0.715 5.186 4.470 0.002 0.000 0.243 238 S C -0.005 174.577 174.600 -0.030 0.000 1.152 238 S CA 0.053 58.243 58.200 -0.017 0.000 1.168 238 S CB 0.403 63.586 63.200 -0.028 0.000 0.835 238 S HN 0.500 nan 8.310 nan 0.000 0.474 239 A N 0.840 123.658 122.820 -0.005 0.000 2.312 239 A HA 0.864 5.185 4.320 0.002 0.000 0.310 239 A C -0.427 177.149 177.584 -0.013 0.000 1.139 239 A CA -0.716 51.313 52.037 -0.013 0.000 0.886 239 A CB 1.004 20.031 19.000 0.045 0.000 1.350 239 A HN 0.356 nan 8.150 nan 0.000 0.479 240 E N 0.583 120.769 120.200 -0.024 0.000 2.593 240 E HA 0.450 4.801 4.350 0.002 0.000 0.232 240 E C -1.105 175.475 176.600 -0.034 0.000 1.026 240 E CA -0.615 55.761 56.400 -0.039 0.000 0.772 240 E CB -0.089 29.581 29.700 -0.049 0.000 1.310 240 E HN 0.530 nan 8.360 nan 0.000 0.413 241 L N 1.416 122.620 121.223 -0.033 0.000 2.653 241 L HA 0.266 4.607 4.340 0.002 0.000 0.288 241 L C -0.108 176.734 176.870 -0.047 0.000 1.243 241 L CA 0.698 55.516 54.840 -0.037 0.000 0.906 241 L CB 0.030 42.059 42.059 -0.050 0.000 1.154 241 L HN 0.293 nan 8.230 nan 0.000 0.498 242 E N 3.864 124.047 120.200 -0.028 0.000 2.640 242 E HA 0.376 4.727 4.350 0.002 0.000 0.360 242 E C -1.424 175.184 176.600 0.015 0.000 1.014 242 E CA -0.288 56.107 56.400 -0.009 0.000 0.757 242 E CB 1.269 30.983 29.700 0.023 0.000 1.565 242 E HN 0.552 nan 8.360 nan 0.000 0.381 243 I N 2.109 122.686 120.570 0.012 0.000 2.354 243 I HA 0.414 4.585 4.170 0.002 0.000 0.292 243 I C -0.158 176.001 176.117 0.070 0.000 0.989 243 I CA -0.820 60.508 61.300 0.047 0.000 1.188 243 I CB 1.739 39.779 38.000 0.066 0.000 1.342 243 I HN 0.106 nan 8.210 nan 0.000 0.457 244 V N 7.823 127.727 119.914 -0.015 0.000 3.049 244 V HA 0.550 4.671 4.120 0.002 0.000 0.309 244 V C -2.338 173.568 176.094 -0.313 0.000 1.148 244 V CA -1.751 60.382 62.300 -0.278 0.000 0.990 244 V CB 2.974 34.432 31.823 -0.607 0.000 1.039 244 V HN 0.546 nan 8.190 nan 0.000 0.430 245 P HA 0.183 nan 4.420 nan 0.000 0.266 245 P C -0.752 176.393 177.300 -0.258 0.000 1.195 245 P CA 0.185 63.031 63.100 -0.423 0.000 0.768 245 P CB 0.809 32.074 31.700 -0.724 0.000 0.838 246 A N 2.387 125.196 122.820 -0.019 0.000 2.279 246 A HA 0.750 5.071 4.320 0.002 0.000 0.303 246 A C 0.582 178.271 177.584 0.175 0.000 1.108 246 A CA 0.162 52.242 52.037 0.071 0.000 0.830 246 A CB -0.025 19.043 19.000 0.113 0.000 1.106 246 A HN 0.883 nan 8.150 nan 0.000 0.493 247 G N 0.525 109.421 108.800 0.160 0.000 2.640 247 G HA2 0.081 4.042 3.960 0.002 0.000 0.686 247 G HA3 0.081 4.042 3.960 0.002 0.000 0.686 247 G C -0.822 174.204 174.900 0.210 0.000 1.229 247 G CA -0.566 44.678 45.100 0.240 0.000 0.796 247 G HN 0.875 nan 8.290 nan 0.000 0.654 248 K N 0.779 121.272 120.400 0.155 0.000 2.202 248 K HA 0.684 5.005 4.320 0.002 0.000 0.264 248 K C 0.955 177.641 176.600 0.143 0.000 1.010 248 K CA 0.062 56.378 56.287 0.048 0.000 0.940 248 K CB 1.132 33.613 32.500 -0.031 0.000 0.983 248 K HN 1.206 nan 8.250 nan 0.000 0.475 249 A N 2.330 125.143 122.820 -0.011 0.000 2.466 249 A HA 0.182 4.503 4.320 0.002 0.000 0.238 249 A C -0.018 177.727 177.584 0.267 0.000 1.074 249 A CA 0.041 52.166 52.037 0.147 0.000 0.774 249 A CB 0.301 19.289 19.000 -0.021 0.000 1.015 249 A HN 0.607 nan 8.150 nan 0.000 0.498 250 R N 0.137 120.947 120.500 0.517 0.000 2.922 250 R HA 0.350 4.691 4.340 0.002 0.000 0.256 250 R C -1.463 175.112 176.300 0.458 0.000 1.138 250 R CA -0.932 55.526 56.100 0.597 0.000 0.995 250 R CB 0.807 31.275 30.300 0.280 0.000 1.226 250 R HN 0.753 nan 8.270 nan 0.000 0.481 251 D N 1.283 121.805 120.400 0.202 0.000 2.312 251 D HA 0.115 4.756 4.640 0.002 0.000 0.252 251 D C -0.836 175.533 176.300 0.115 0.000 1.150 251 D CA 0.366 54.408 54.000 0.070 0.000 0.870 251 D CB 0.511 41.276 40.800 -0.058 0.000 1.153 251 D HN 0.232 nan 8.370 nan 0.000 0.457 252 Y N 1.482 121.809 120.300 0.046 0.000 2.330 252 Y HA 0.447 4.998 4.550 0.002 0.000 0.336 252 Y C 0.495 176.391 175.900 -0.006 0.000 1.036 252 Y CA 0.229 58.339 58.100 0.016 0.000 1.125 252 Y CB 1.173 39.665 38.460 0.054 0.000 1.194 252 Y HN 0.609 nan 8.280 nan 0.000 0.469 253 G N 4.161 112.577 108.800 -0.641 0.000 2.650 253 G HA2 -0.241 3.720 3.960 0.002 0.000 0.686 253 G HA3 -0.241 3.720 3.960 0.002 0.000 0.686 253 G C -0.381 174.376 174.900 -0.239 0.000 1.205 253 G CA -0.541 44.315 45.100 -0.406 0.000 0.781 253 G HN 0.571 nan 8.290 nan 0.000 0.648 254 F N 0.840 120.690 119.950 -0.166 0.000 2.333 254 F HA 0.044 4.572 4.527 0.002 0.000 0.300 254 F C 2.358 178.095 175.800 -0.105 0.000 1.083 254 F CA 2.018 59.945 58.000 -0.123 0.000 1.395 254 F CB 0.143 39.081 39.000 -0.103 0.000 1.056 254 F HN 0.585 nan 8.300 nan 0.000 0.529 255 D N -1.433 119.013 120.400 0.077 0.000 2.424 255 D HA 0.050 4.691 4.640 0.002 0.000 0.220 255 D C 0.511 176.790 176.300 -0.035 0.000 1.150 255 D CA -0.230 53.763 54.000 -0.011 0.000 0.831 255 D CB -0.569 40.181 40.800 -0.082 0.000 0.981 255 D HN 0.094 nan 8.370 nan 0.000 0.500 256 R N 0.125 120.618 120.500 -0.011 0.000 3.484 256 R HA -0.198 4.143 4.340 0.002 0.000 0.260 256 R C 0.777 177.118 176.300 0.068 0.000 1.053 256 R CA 0.906 57.009 56.100 0.005 0.000 0.703 256 R CB -2.413 27.874 30.300 -0.022 0.000 1.089 256 R HN 0.483 nan 8.270 nan 0.000 0.459 257 S N -1.491 114.259 115.700 0.082 0.000 2.501 257 S HA 0.094 4.565 4.470 0.002 0.000 0.220 257 S C 0.875 175.685 174.600 0.350 0.000 0.997 257 S CA 0.162 58.478 58.200 0.195 0.000 0.919 257 S CB 0.331 63.529 63.200 -0.003 0.000 0.778 257 S HN 0.268 nan 8.310 nan 0.000 0.523 258 M N 0.751 120.523 119.600 0.286 0.000 2.796 258 M HA 0.624 5.105 4.480 0.002 0.000 0.303 258 M C -1.449 175.026 176.300 0.291 0.000 1.240 258 M CA -0.788 54.696 55.300 0.308 0.000 0.831 258 M CB 2.432 35.230 32.600 0.331 0.000 1.750 258 M HN -0.138 nan 8.290 nan 0.000 0.484 259 V N 1.208 121.280 119.914 0.262 0.000 2.577 259 V HA 0.521 4.642 4.120 0.002 0.000 0.303 259 V C -0.991 175.244 176.094 0.236 0.000 1.042 259 V CA -0.605 61.862 62.300 0.280 0.000 0.872 259 V CB 1.784 33.776 31.823 0.281 0.000 0.998 259 V HN 0.881 nan 8.190 nan 0.000 0.423 260 M N 4.089 123.868 119.600 0.298 0.000 2.205 260 M HA 0.812 5.293 4.480 0.002 0.000 0.344 260 M C -0.008 176.547 176.300 0.425 0.000 1.085 260 M CA 0.104 55.568 55.300 0.273 0.000 1.001 260 M CB 1.354 34.117 32.600 0.271 0.000 1.626 260 M HN 0.916 nan 8.290 nan 0.000 0.442 261 G N 2.887 111.907 108.800 0.366 0.000 2.523 261 G HA2 0.271 4.231 3.960 0.002 0.000 0.291 261 G HA3 0.271 4.231 3.960 0.002 0.000 0.291 261 G C -2.651 172.223 174.900 -0.043 0.000 1.450 261 G CA -0.709 44.530 45.100 0.232 0.000 0.790 261 G HN 0.704 nan 8.290 nan 0.000 0.496 262 Y N 0.494 120.543 120.300 -0.419 0.000 2.301 262 Y HA 0.458 5.008 4.550 0.001 0.000 0.328 262 Y C 1.381 177.156 175.900 -0.208 0.000 1.242 262 Y CA 1.386 59.237 58.100 -0.414 0.000 1.323 262 Y CB 1.562 39.672 38.460 -0.584 0.000 1.266 262 Y HN 1.886 nan 8.280 nan 0.000 0.527 263 G N 3.390 111.514 108.800 -1.127 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 1.106 175.808 174.900 -0.329 0.000 0.987 263 G CA 0.570 45.211 45.100 -0.764 0.000 0.625 263 G HN 0.641 nan 8.290 nan 0.000 0.532 264 Q N 0.463 120.129 119.800 -0.223 0.000 2.207 264 Q HA -0.198 4.143 4.340 0.002 0.000 0.215 264 Q C 1.087 177.035 176.000 -0.087 0.000 1.006 264 Q CA 1.549 57.289 55.803 -0.104 0.000 0.903 264 Q CB -0.423 28.285 28.738 -0.051 0.000 0.947 264 Q HN 0.734 nan 8.270 nan 0.000 0.414 265 D N 0.999 121.350 120.400 -0.081 0.000 2.455 265 D HA -0.091 4.550 4.640 0.002 0.000 0.265 265 D C 0.376 176.624 176.300 -0.087 0.000 1.284 265 D CA 0.821 54.814 54.000 -0.011 0.000 0.944 265 D CB 0.211 41.084 40.800 0.122 0.000 1.121 265 D HN 0.193 nan 8.370 nan 0.000 0.525 266 D N 2.334 122.658 120.400 -0.126 0.000 2.463 266 D HA -0.320 4.321 4.640 0.002 0.000 0.165 266 D C 1.446 177.613 176.300 -0.222 0.000 1.471 266 D CA 1.935 55.775 54.000 -0.267 0.000 1.333 266 D CB -0.726 39.611 40.800 -0.772 0.000 1.227 266 D HN 0.571 nan 8.370 nan 0.000 0.427 267 R N 0.462 120.853 120.500 -0.181 0.000 2.193 267 R HA -0.011 4.330 4.340 0.002 0.000 0.229 267 R C 2.562 178.850 176.300 -0.020 0.000 1.110 267 R CA 1.437 57.471 56.100 -0.111 0.000 0.988 267 R CB -0.325 29.903 30.300 -0.121 0.000 0.871 267 R HN 0.590 nan 8.270 nan 0.000 0.458 268 I N -0.503 120.059 120.570 -0.014 0.000 2.353 268 I HA -0.282 3.889 4.170 0.002 0.000 0.248 268 I C 1.616 177.803 176.117 0.116 0.000 1.119 268 I CA 1.049 62.383 61.300 0.058 0.000 1.417 268 I CB 0.028 38.047 38.000 0.032 0.000 1.078 268 I HN 0.322 nan 8.210 nan 0.000 0.421 269 C N 0.974 120.315 119.300 0.067 0.000 2.457 269 C HA 0.022 4.483 4.460 0.002 0.000 0.278 269 C C 3.056 178.145 174.990 0.164 0.000 1.309 269 C CA 0.808 59.910 59.018 0.139 0.000 1.735 269 C CB -1.236 26.557 27.740 0.089 0.000 1.992 269 C HN 0.662 nan 8.230 nan 0.000 0.493 270 A N -1.028 121.828 122.820 0.060 0.000 2.019 270 A HA -0.211 4.110 4.320 0.002 0.000 0.219 270 A C 1.907 179.564 177.584 0.123 0.000 1.164 270 A CA 1.636 53.698 52.037 0.042 0.000 0.644 270 A CB -0.699 18.280 19.000 -0.034 0.000 0.805 270 A HN 0.692 nan 8.150 nan 0.000 0.449 271 Y N 1.232 121.569 120.300 0.062 0.000 2.177 271 Y HA -0.133 4.418 4.550 0.002 0.000 0.291 271 Y C 2.987 179.024 175.900 0.228 0.000 1.117 271 Y CA 2.311 60.481 58.100 0.116 0.000 1.114 271 Y CB -0.718 37.784 38.460 0.068 0.000 1.017 271 Y HN 0.422 nan 8.280 nan 0.000 0.505 272 T N -1.667 113.025 114.554 0.230 0.000 2.699 272 T HA -0.246 4.105 4.350 0.002 0.000 0.268 272 T C 2.104 176.950 174.700 0.244 0.000 1.036 272 T CA 1.933 64.129 62.100 0.159 0.000 1.147 272 T CB -1.253 67.663 68.868 0.080 0.000 0.862 272 T HN 0.463 nan 8.240 nan 0.000 0.446 273 S N 1.062 116.988 115.700 0.376 0.000 2.399 273 S HA -0.081 4.390 4.470 0.002 0.000 0.231 273 S C 1.716 176.388 174.600 0.120 0.000 1.022 273 S CA 0.856 59.202 58.200 0.244 0.000 0.983 273 S CB -1.023 62.165 63.200 -0.021 0.000 0.803 273 S HN 0.500 nan 8.310 nan 0.000 0.480 274 F N 2.755 122.646 119.950 -0.098 0.000 2.039 274 F HA 0.034 4.562 4.527 0.002 0.000 0.294 274 F C 2.471 178.167 175.800 -0.173 0.000 1.130 274 F CA 1.798 59.694 58.000 -0.173 0.000 1.189 274 F CB -0.704 38.133 39.000 -0.273 0.000 0.983 274 F HN 0.153 nan 8.300 nan 0.000 0.471 275 E N 0.415 120.457 120.200 -0.262 0.000 2.070 275 E HA -0.290 4.061 4.350 0.002 0.000 0.197 275 E C 2.327 178.830 176.600 -0.163 0.000 1.004 275 E CA 1.237 57.465 56.400 -0.288 0.000 0.805 275 E CB -0.603 28.999 29.700 -0.164 0.000 0.744 275 E HN 0.516 nan 8.360 nan 0.000 0.451 276 A N 1.422 124.216 122.820 -0.042 0.000 1.873 276 A HA -0.263 4.058 4.320 0.002 0.000 0.218 276 A C 2.183 179.757 177.584 -0.016 0.000 1.193 276 A CA 2.159 54.212 52.037 0.026 0.000 0.629 276 A CB -0.575 18.519 19.000 0.156 0.000 0.826 276 A HN 0.260 nan 8.150 nan 0.000 0.447 277 M N -0.438 119.133 119.600 -0.048 0.000 2.159 277 M HA -0.054 4.427 4.480 0.002 0.000 0.263 277 M C 1.916 178.157 176.300 -0.097 0.000 1.063 277 M CA 1.765 57.033 55.300 -0.053 0.000 1.110 277 M CB -0.608 31.958 32.600 -0.056 0.000 1.374 277 M HN 0.451 nan 8.290 nan 0.000 0.411 278 L N 0.412 121.469 121.223 -0.277 0.000 1.976 278 L HA -0.174 4.167 4.340 0.002 0.000 0.209 278 L C 1.726 178.543 176.870 -0.087 0.000 1.071 278 L CA 2.022 56.693 54.840 -0.282 0.000 0.746 278 L CB -0.645 41.040 42.059 -0.623 0.000 0.890 278 L HN 0.574 nan 8.230 nan 0.000 0.432 279 E N -0.320 119.830 120.200 -0.083 0.000 2.301 279 E HA -0.061 4.290 4.350 0.002 0.000 0.195 279 E C 0.225 176.827 176.600 0.003 0.000 1.171 279 E CA -0.187 56.202 56.400 -0.018 0.000 1.142 279 E CB -0.117 29.581 29.700 -0.004 0.000 1.218 279 E HN 0.245 nan 8.360 nan 0.000 0.448 280 M N 3.276 122.881 119.600 0.008 0.000 2.080 280 M HA 0.194 4.675 4.480 0.002 0.000 0.350 280 M C -0.734 175.576 176.300 0.018 0.000 1.143 280 M CA -0.279 55.032 55.300 0.018 0.000 1.064 280 M CB 0.821 33.436 32.600 0.025 0.000 1.429 280 M HN 0.156 nan 8.290 nan 0.000 0.418 281 K N 2.953 123.360 120.400 0.011 0.000 2.208 281 K HA 0.419 4.740 4.320 0.002 0.000 0.247 281 K C -0.041 176.558 176.600 -0.002 0.000 0.953 281 K CA -0.791 55.498 56.287 0.003 0.000 0.837 281 K CB 1.279 33.781 32.500 0.005 0.000 1.131 281 K HN 0.640 nan 8.250 nan 0.000 0.431 282 N N 0.389 119.083 118.700 -0.009 0.000 2.522 282 N HA -0.191 4.550 4.740 0.002 0.000 0.281 282 N C -1.691 173.808 175.510 -0.018 0.000 1.267 282 N CA 0.744 53.786 53.050 -0.014 0.000 0.675 282 N CB -0.694 37.787 38.487 -0.010 0.000 0.890 282 N HN 0.854 nan 8.380 nan 0.000 0.542 283 A N 3.179 125.985 122.820 -0.024 0.000 2.292 283 A HA 0.412 4.733 4.320 0.002 0.000 0.319 283 A C 1.131 178.688 177.584 -0.045 0.000 1.206 283 A CA -0.563 51.454 52.037 -0.032 0.000 0.835 283 A CB 1.223 20.207 19.000 -0.027 0.000 1.164 283 A HN 0.531 nan 8.150 nan 0.000 0.505 284 K N 1.230 121.596 120.400 -0.057 0.000 2.044 284 K HA 0.060 4.381 4.320 0.002 0.000 0.204 284 K C 0.342 176.889 176.600 -0.087 0.000 1.045 284 K CA 1.207 57.455 56.287 -0.065 0.000 0.951 284 K CB 0.006 32.467 32.500 -0.065 0.000 0.738 284 K HN 0.687 nan 8.250 nan 0.000 0.443 285 K N 1.344 121.680 120.400 -0.107 0.000 2.323 285 K HA 0.171 4.492 4.320 0.002 0.000 0.259 285 K C -1.179 175.335 176.600 -0.143 0.000 0.947 285 K CA -0.232 55.968 56.287 -0.146 0.000 0.819 285 K CB 1.436 33.839 32.500 -0.163 0.000 1.109 285 K HN -0.127 nan 8.250 nan 0.000 0.429 286 T N 3.380 117.825 114.554 -0.181 0.000 2.800 286 T HA -0.034 4.317 4.350 0.002 0.000 0.283 286 T C 0.301 174.967 174.700 -0.056 0.000 0.999 286 T CA -0.075 61.949 62.100 -0.126 0.000 1.176 286 T CB -0.976 67.776 68.868 -0.193 0.000 0.973 286 T HN 0.652 nan 8.240 nan 0.000 0.519 287 C N 4.362 123.681 119.300 0.032 0.000 2.493 287 C HA 0.920 5.381 4.460 0.002 0.000 0.326 287 C C -0.125 174.906 174.990 0.068 0.000 1.200 287 C CA -1.439 57.619 59.018 0.067 0.000 1.739 287 C CB -0.020 27.729 27.740 0.015 0.000 2.300 287 C HN 0.964 nan 8.230 nan 0.000 0.500 288 I N -0.638 119.946 120.570 0.024 0.000 2.769 288 I HA 0.685 4.856 4.170 0.002 0.000 0.298 288 I C -0.605 175.460 176.117 -0.086 0.000 1.128 288 I CA -0.386 60.827 61.300 -0.144 0.000 1.031 288 I CB 2.268 39.960 38.000 -0.512 0.000 1.235 288 I HN 0.621 nan 8.210 nan 0.000 0.423 289 T N 6.128 120.632 114.554 -0.084 0.000 2.779 289 T HA 0.650 5.001 4.350 0.002 0.000 0.280 289 T C -0.201 174.486 174.700 -0.021 0.000 0.987 289 T CA -0.282 61.795 62.100 -0.037 0.000 0.966 289 T CB 1.091 69.960 68.868 0.003 0.000 0.933 289 T HN 0.386 nan 8.240 nan 0.000 0.442 290 I N 3.832 124.388 120.570 -0.024 0.000 2.493 290 I HA 0.525 4.696 4.170 0.002 0.000 0.298 290 I C -0.650 175.461 176.117 -0.010 0.000 0.998 290 I CA -0.967 60.334 61.300 0.002 0.000 1.137 290 I CB 1.691 39.673 38.000 -0.029 0.000 1.310 290 I HN 0.332 nan 8.210 nan 0.000 0.445 291 L N 7.065 128.296 121.223 0.012 0.000 2.529 291 L HA 0.469 4.810 4.340 0.002 0.000 0.260 291 L C -0.323 176.559 176.870 0.019 0.000 0.997 291 L CA -0.605 54.235 54.840 0.001 0.000 0.885 291 L CB 1.430 43.480 42.059 -0.015 0.000 1.185 291 L HN 0.442 nan 8.230 nan 0.000 0.442 292 V N -1.595 118.336 119.914 0.029 0.000 3.284 292 V HA 0.750 4.871 4.120 0.002 0.000 0.309 292 V C -0.625 175.509 176.094 0.067 0.000 1.190 292 V CA -0.480 61.844 62.300 0.040 0.000 1.038 292 V CB 2.171 34.009 31.823 0.025 0.000 1.198 292 V HN 0.685 nan 8.190 nan 0.000 0.465 293 D N -1.529 118.904 120.400 0.055 0.000 2.784 293 D HA 0.337 4.978 4.640 0.002 0.000 0.256 293 D C -0.156 176.172 176.300 0.045 0.000 1.129 293 D CA -0.438 53.606 54.000 0.073 0.000 1.102 293 D CB 1.142 41.977 40.800 0.059 0.000 1.330 293 D HN 0.482 nan 8.370 nan 0.000 0.626 294 K N -0.666 119.781 120.400 0.079 0.000 3.426 294 K HA -0.203 4.118 4.320 0.002 0.000 0.315 294 K C 1.120 177.701 176.600 -0.032 0.000 1.293 294 K CA 1.272 57.606 56.287 0.079 0.000 0.955 294 K CB -1.453 31.074 32.500 0.045 0.000 1.238 294 K HN 0.702 nan 8.250 nan 0.000 0.441 295 E N 1.668 121.792 120.200 -0.126 0.000 2.031 295 E HA -0.166 4.185 4.350 0.002 0.000 0.193 295 E C 1.082 177.503 176.600 -0.297 0.000 0.994 295 E CA 1.210 57.455 56.400 -0.258 0.000 0.800 295 E CB 0.188 29.587 29.700 -0.500 0.000 0.752 295 E HN 0.343 nan 8.360 nan 0.000 0.447 296 E N 0.307 120.275 120.200 -0.387 0.000 2.463 296 E HA -0.088 4.263 4.350 0.002 0.000 0.201 296 E C 1.612 177.980 176.600 -0.388 0.000 1.045 296 E CA 0.326 56.500 56.400 -0.376 0.000 0.872 296 E CB 0.214 29.639 29.700 -0.459 0.000 0.797 296 E HN 0.118 nan 8.360 nan 0.000 0.538 297 V N -1.063 118.668 119.914 -0.306 0.000 3.528 297 V HA 0.259 4.380 4.120 0.002 0.000 0.294 297 V C 1.089 177.118 176.094 -0.109 0.000 1.404 297 V CA 0.973 63.129 62.300 -0.240 0.000 1.065 297 V CB 0.743 32.504 31.823 -0.102 0.000 0.904 297 V HN 0.369 nan 8.190 nan 0.000 0.435 298 G N -0.637 108.107 108.800 -0.093 0.000 2.485 298 G HA2 -0.174 3.787 3.960 0.002 0.000 0.181 298 G HA3 -0.174 3.787 3.960 0.002 0.000 0.181 298 G C 0.437 175.315 174.900 -0.037 0.000 0.999 298 G CA 0.206 45.277 45.100 -0.048 0.000 0.721 298 G HN 0.913 nan 8.290 nan 0.000 0.486 299 S N -0.656 115.013 115.700 -0.050 0.000 3.672 299 S HA -0.223 4.248 4.470 0.002 0.000 0.319 299 S C 0.798 175.377 174.600 -0.035 0.000 1.151 299 S CA 1.154 59.323 58.200 -0.052 0.000 0.911 299 S CB -2.370 60.780 63.200 -0.082 0.000 0.939 299 S HN 2.080 nan 8.310 nan 0.000 0.524 300 I N 0.111 120.671 120.570 -0.017 0.000 3.494 300 I HA 0.630 4.801 4.170 0.002 0.000 0.266 300 I C 1.506 177.617 176.117 -0.009 0.000 1.264 300 I CA 0.145 61.438 61.300 -0.011 0.000 1.230 300 I CB -0.518 37.479 38.000 -0.005 0.000 1.420 300 I HN 0.198 nan 8.210 nan 0.000 0.675 301 G N 0.042 108.839 108.800 -0.006 0.000 2.593 301 G HA2 0.399 4.360 3.960 0.002 0.000 0.279 301 G HA3 0.399 4.360 3.960 0.002 0.000 0.279 301 G C 0.741 175.646 174.900 0.008 0.000 1.329 301 G CA 0.816 45.917 45.100 0.002 0.000 1.036 301 G HN 1.921 nan 8.290 nan 0.000 0.555 302 A N -2.620 120.210 122.820 0.017 0.000 1.470 302 A HA -0.228 4.093 4.320 0.002 0.000 0.224 302 A C 1.506 179.106 177.584 0.027 0.000 0.453 302 A CA 2.777 54.826 52.037 0.019 0.000 1.102 302 A CB -1.999 17.005 19.000 0.007 0.000 1.462 302 A HN 2.199 nan 8.150 nan 0.000 0.719 303 T N -3.742 110.825 114.554 0.021 0.000 3.672 303 T HA 0.609 4.960 4.350 0.002 0.000 0.296 303 T C 0.822 175.536 174.700 0.023 0.000 0.979 303 T CA 0.877 62.993 62.100 0.027 0.000 1.013 303 T CB 0.276 69.155 68.868 0.019 0.000 1.184 303 T HN 1.999 nan 8.240 nan 0.000 0.477 304 G N 1.190 109.998 108.800 0.013 0.000 2.917 304 G HA2 0.262 4.223 3.960 0.002 0.000 0.202 304 G HA3 0.262 4.223 3.960 0.002 0.000 0.202 304 G C 0.723 175.604 174.900 -0.031 0.000 1.302 304 G CA 0.064 45.159 45.100 -0.008 0.000 0.685 304 G HN 0.361 nan 8.290 nan 0.000 0.914 305 M N 2.043 121.622 119.600 -0.034 0.000 2.371 305 M HA 0.276 4.757 4.480 0.002 0.000 0.246 305 M C 0.820 177.113 176.300 -0.013 0.000 1.103 305 M CA -0.033 55.232 55.300 -0.058 0.000 1.010 305 M CB 0.149 32.706 32.600 -0.071 0.000 1.457 305 M HN 0.332 nan 8.290 nan 0.000 0.486 306 Q N 0.091 119.905 119.800 0.023 0.000 2.839 306 Q HA 0.024 4.365 4.340 0.002 0.000 0.229 306 Q C 0.561 176.633 176.000 0.121 0.000 1.140 306 Q CA 0.593 56.433 55.803 0.062 0.000 1.077 306 Q CB -0.381 28.401 28.738 0.072 0.000 1.335 306 Q HN 0.117 nan 8.270 nan 0.000 0.610 307 S N -0.916 114.880 115.700 0.160 0.000 2.556 307 S HA 0.022 4.493 4.470 0.002 0.000 0.216 307 S C 1.119 175.894 174.600 0.292 0.000 0.970 307 S CA -0.211 58.154 58.200 0.275 0.000 0.912 307 S CB 0.039 63.410 63.200 0.284 0.000 0.790 307 S HN 0.519 nan 8.310 nan 0.000 0.504 308 K N 1.608 122.138 120.400 0.215 0.000 2.144 308 K HA -0.191 4.130 4.320 0.002 0.000 0.209 308 K C 1.522 178.269 176.600 0.245 0.000 1.047 308 K CA 1.504 57.905 56.287 0.191 0.000 0.927 308 K CB -0.374 32.222 32.500 0.160 0.000 0.716 308 K HN 0.499 nan 8.250 nan 0.000 0.454 309 F N -0.023 120.013 119.950 0.143 0.000 2.179 309 F HA -0.054 4.474 4.527 0.002 0.000 0.292 309 F C 2.052 177.947 175.800 0.158 0.000 1.089 309 F CA 0.652 58.734 58.000 0.137 0.000 1.295 309 F CB -0.601 38.460 39.000 0.101 0.000 1.041 309 F HN -0.020 nan 8.300 nan 0.000 0.487 310 F N 2.526 122.630 119.950 0.255 0.000 2.000 310 F HA -0.199 4.329 4.527 0.002 0.000 0.296 310 F C 1.789 177.555 175.800 -0.057 0.000 1.159 310 F CA 1.962 60.014 58.000 0.086 0.000 1.183 310 F CB -1.214 37.934 39.000 0.247 0.000 0.959 310 F HN 0.230 nan 8.300 nan 0.000 0.490 311 E N 0.257 120.474 120.200 0.028 0.000 2.467 311 E HA 0.041 4.391 4.350 0.002 0.000 0.321 311 E C 0.424 176.969 176.600 -0.091 0.000 1.388 311 E CA 0.272 56.602 56.400 -0.117 0.000 1.508 311 E CB -0.728 28.988 29.700 0.028 0.000 1.250 311 E HN 0.494 nan 8.360 nan 0.000 0.500 312 N N 0.553 119.150 118.700 -0.170 0.000 2.223 312 N HA -0.076 4.665 4.740 0.002 0.000 0.309 312 N C 0.857 176.244 175.510 -0.205 0.000 0.844 312 N CA 0.672 53.643 53.050 -0.132 0.000 0.672 312 N CB 0.008 38.485 38.487 -0.017 0.000 2.157 312 N HN 0.182 nan 8.380 nan 0.000 0.984 313 T N 0.978 115.360 114.554 -0.287 0.000 2.867 313 T HA 0.015 4.366 4.350 0.002 0.000 0.268 313 T C 1.890 176.468 174.700 -0.204 0.000 1.057 313 T CA 1.385 63.342 62.100 -0.237 0.000 1.136 313 T CB 0.156 68.684 68.868 -0.565 0.000 0.874 313 T HN 0.028 nan 8.240 nan 0.000 0.466 314 V N 1.659 121.408 119.914 -0.274 0.000 2.273 314 V HA -0.028 4.093 4.120 0.002 0.000 0.242 314 V C 2.912 178.899 176.094 -0.178 0.000 1.035 314 V CA 1.431 63.595 62.300 -0.227 0.000 1.013 314 V CB -1.250 30.389 31.823 -0.306 0.000 0.652 314 V HN 0.473 nan 8.190 nan 0.000 0.452 315 A N -0.576 122.135 122.820 -0.183 0.000 2.139 315 A HA -0.313 4.008 4.320 0.002 0.000 0.221 315 A C 2.092 179.568 177.584 -0.179 0.000 1.159 315 A CA 2.131 54.077 52.037 -0.153 0.000 0.662 315 A CB -0.511 18.409 19.000 -0.133 0.000 0.796 315 A HN 0.640 nan 8.150 nan 0.000 0.463 316 D N -0.872 119.389 120.400 -0.232 0.000 2.323 316 D HA 0.049 4.690 4.640 0.002 0.000 0.218 316 D C 1.779 177.978 176.300 -0.168 0.000 0.973 316 D CA 0.344 54.170 54.000 -0.291 0.000 0.890 316 D CB 0.061 40.508 40.800 -0.587 0.000 1.011 316 D HN 0.446 nan 8.370 nan 0.000 0.499 317 I N 1.233 121.740 120.570 -0.105 0.000 2.493 317 I HA -0.205 3.966 4.170 0.002 0.000 0.254 317 I C 2.572 178.655 176.117 -0.057 0.000 1.160 317 I CA 0.391 61.668 61.300 -0.038 0.000 1.445 317 I CB -0.109 37.888 38.000 -0.004 0.000 1.086 317 I HN 0.107 nan 8.210 nan 0.000 0.433 318 M N 0.023 119.574 119.600 -0.082 0.000 2.149 318 M HA -0.149 4.332 4.480 0.002 0.000 0.261 318 M C 1.195 177.454 176.300 -0.067 0.000 1.064 318 M CA 1.489 56.746 55.300 -0.073 0.000 1.102 318 M CB 0.120 32.671 32.600 -0.082 0.000 1.369 318 M HN 0.081 nan 8.290 nan 0.000 0.408 326 E N -0.060 120.120 120.200 -0.034 0.000 2.872 326 E HA 0.200 4.551 4.350 0.002 0.000 0.221 326 E C 0.258 176.837 176.600 -0.034 0.000 1.119 326 E CA -0.484 55.894 56.400 -0.037 0.000 1.048 326 E CB 0.481 30.160 29.700 -0.035 0.000 2.574 326 E HN -0.076 nan 8.360 nan 0.000 0.568 327 L N 3.211 124.417 121.223 -0.028 0.000 2.685 327 L HA -0.187 4.154 4.340 0.002 0.000 0.305 327 L C 1.574 178.436 176.870 -0.013 0.000 1.258 327 L CA 0.787 55.615 54.840 -0.020 0.000 0.876 327 L CB -0.016 42.034 42.059 -0.016 0.000 1.124 327 L HN 0.496 nan 8.230 nan 0.000 0.507 328 K N 3.136 123.534 120.400 -0.004 0.000 2.037 328 K HA -0.324 3.997 4.320 0.002 0.000 0.229 328 K C 1.665 178.284 176.600 0.031 0.000 1.040 328 K CA 2.813 59.108 56.287 0.013 0.000 0.981 328 K CB -0.600 31.926 32.500 0.043 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.118 117.126 121.223 0.036 0.000 4.252 329 L HA -0.434 3.907 4.340 0.002 0.000 0.370 329 L C 0.884 177.805 176.870 0.086 0.000 0.743 329 L CA 3.283 58.154 54.840 0.053 0.000 2.767 329 L CB -1.038 41.058 42.059 0.061 0.000 0.809 329 L HN 0.358 nan 8.230 nan 0.000 0.696 330 R N -1.467 119.094 120.500 0.102 0.000 1.384 330 R HA -0.320 4.021 4.340 0.002 0.000 0.053 330 R C 1.624 178.029 176.300 0.175 0.000 0.951 330 R CA 2.427 58.610 56.100 0.137 0.000 1.970 330 R CB -2.160 28.211 30.300 0.118 0.000 0.294 330 R HN 0.642 nan 8.270 nan 0.000 0.723 331 K N 1.070 121.575 120.400 0.175 0.000 2.184 331 K HA -0.156 4.165 4.320 0.002 0.000 0.210 331 K C 2.049 178.808 176.600 0.265 0.000 1.048 331 K CA 2.365 58.794 56.287 0.237 0.000 0.931 331 K CB -0.693 31.954 32.500 0.245 0.000 0.718 331 K HN 0.571 nan 8.250 nan 0.000 0.465 332 A N 0.550 123.521 122.820 0.252 0.000 1.881 332 A HA -0.258 4.062 4.320 0.002 0.000 0.219 332 A C 2.174 179.979 177.584 0.368 0.000 1.215 332 A CA 2.213 54.446 52.037 0.327 0.000 0.648 332 A CB -0.835 18.368 19.000 0.338 0.000 0.832 332 A HN 0.268 nan 8.150 nan 0.000 0.455 333 L N -3.104 118.234 121.223 0.192 0.000 2.095 333 L HA -0.092 4.249 4.340 0.002 0.000 0.204 333 L C 2.567 179.547 176.870 0.183 0.000 1.080 333 L CA 1.410 56.297 54.840 0.079 0.000 0.759 333 L CB -0.728 41.227 42.059 -0.173 0.000 0.914 333 L HN 0.529 nan 8.230 nan 0.000 0.439 334 Y N 1.468 121.840 120.300 0.121 0.000 2.241 334 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 334 Y C 1.915 177.869 175.900 0.090 0.000 1.166 334 Y CA 1.523 59.695 58.100 0.121 0.000 1.203 334 Y CB -0.176 38.354 38.460 0.117 0.000 0.977 334 Y HN 0.227 nan 8.280 nan 0.000 0.529 335 N N 0.287 119.070 118.700 0.138 0.000 2.295 335 N HA 0.073 4.814 4.740 0.002 0.000 0.221 335 N C -0.420 175.105 175.510 0.025 0.000 1.129 335 N CA 0.284 53.351 53.050 0.029 0.000 0.836 335 N CB 0.279 38.807 38.487 0.069 0.000 1.040 335 N HN 0.097 nan 8.380 nan 0.000 0.494 336 S N 0.348 116.082 115.700 0.056 0.000 2.713 336 S HA 0.381 4.852 4.470 0.002 0.000 0.283 336 S C 0.096 174.700 174.600 0.007 0.000 1.161 336 S CA -0.621 57.642 58.200 0.104 0.000 0.999 336 S CB 1.845 65.176 63.200 0.219 0.000 1.039 336 S HN 0.124 nan 8.310 nan 0.000 0.548 337 E N 0.972 121.209 120.200 0.062 0.000 2.218 337 E HA 0.432 4.783 4.350 0.002 0.000 0.263 337 E C -0.941 175.809 176.600 0.250 0.000 0.879 337 E CA -0.228 56.223 56.400 0.086 0.000 0.762 337 E CB 2.066 31.919 29.700 0.255 0.000 1.166 337 E HN 0.456 nan 8.360 nan 0.000 0.415 338 M N 3.136 122.827 119.600 0.151 0.000 2.724 338 M HA 0.457 4.938 4.480 0.002 0.000 0.310 338 M C -1.460 174.900 176.300 0.101 0.000 1.217 338 M CA -0.902 54.485 55.300 0.145 0.000 0.894 338 M CB 1.225 33.826 32.600 0.001 0.000 1.719 338 M HN 0.462 nan 8.290 nan 0.000 0.479 339 L N 2.332 123.525 121.223 -0.050 0.000 2.678 339 L HA 0.325 4.666 4.340 0.002 0.000 0.250 339 L C -0.524 176.211 176.870 -0.225 0.000 1.455 339 L CA 0.183 54.885 54.840 -0.230 0.000 0.823 339 L CB 0.818 42.557 42.059 -0.534 0.000 1.107 339 L HN 0.755 nan 8.230 nan 0.000 0.514 340 S N 0.709 116.324 115.700 -0.142 0.000 2.589 340 S HA 0.239 4.710 4.470 0.002 0.000 0.306 340 S C 0.512 175.037 174.600 -0.125 0.000 1.221 340 S CA 0.073 58.195 58.200 -0.130 0.000 1.159 340 S CB -0.212 62.929 63.200 -0.098 0.000 0.990 340 S HN 0.594 nan 8.310 nan 0.000 0.514 341 S N 3.706 119.329 115.700 -0.128 0.000 2.638 341 S HA 0.767 5.238 4.470 0.002 0.000 0.298 341 S C -0.960 173.617 174.600 -0.038 0.000 1.111 341 S CA -0.802 57.353 58.200 -0.075 0.000 1.027 341 S CB 1.816 65.020 63.200 0.008 0.000 1.064 341 S HN 0.708 nan 8.310 nan 0.000 0.525 342 D N 0.121 120.508 120.400 -0.022 0.000 2.745 342 D HA 0.268 4.908 4.640 0.002 0.000 0.221 342 D C -0.314 175.983 176.300 -0.006 0.000 1.237 342 D CA -0.526 53.472 54.000 -0.003 0.000 0.781 342 D CB 1.845 42.685 40.800 0.066 0.000 1.575 342 D HN 0.717 nan 8.370 nan 0.000 0.482 343 V N 0.835 120.746 119.914 -0.005 0.000 3.061 343 V HA 0.556 4.677 4.120 0.002 0.000 0.306 343 V C 0.304 176.387 176.094 -0.018 0.000 1.118 343 V CA 0.013 62.306 62.300 -0.012 0.000 1.231 343 V CB 0.565 32.382 31.823 -0.011 0.000 0.956 343 V HN 0.464 nan 8.190 nan 0.000 0.499 344 S N 1.547 117.231 115.700 -0.026 0.000 2.677 344 S HA 0.842 5.313 4.470 0.002 0.000 0.304 344 S C -0.008 174.564 174.600 -0.046 0.000 1.108 344 S CA -0.209 57.969 58.200 -0.036 0.000 0.944 344 S CB 1.733 64.917 63.200 -0.027 0.000 1.127 344 S HN 1.488 nan 8.310 nan 0.000 0.511 345 A N 1.057 123.842 122.820 -0.058 0.000 2.302 345 A HA 0.681 5.002 4.320 0.002 0.000 0.295 345 A C 0.279 177.822 177.584 -0.067 0.000 1.235 345 A CA -0.496 51.498 52.037 -0.072 0.000 0.876 345 A CB -0.412 18.535 19.000 -0.087 0.000 1.133 345 A HN 0.965 nan 8.150 nan 0.000 0.533 346 A N 2.413 125.195 122.820 -0.063 0.000 2.340 346 A HA 0.537 4.858 4.320 0.002 0.000 0.268 346 A C -0.079 177.447 177.584 -0.097 0.000 1.100 346 A CA -0.473 51.525 52.037 -0.064 0.000 0.803 346 A CB -0.025 18.964 19.000 -0.018 0.000 1.043 346 A HN 1.080 nan 8.150 nan 0.000 0.488 347 F N 2.307 122.049 119.950 -0.347 0.000 2.590 347 F HA 0.099 4.627 4.527 0.002 0.000 0.389 347 F C 0.355 176.061 175.800 -0.156 0.000 1.049 347 F CA 0.500 58.288 58.000 -0.352 0.000 1.199 347 F CB 0.352 38.885 39.000 -0.778 0.000 1.058 347 F HN 0.573 nan 8.300 nan 0.000 0.556 348 D N 9.126 129.154 120.400 -0.619 0.000 2.329 348 D HA 0.208 4.849 4.640 0.002 0.000 0.232 348 D C -1.732 174.293 176.300 -0.458 0.000 1.088 348 D CA -2.218 51.583 54.000 -0.332 0.000 0.835 348 D CB 1.820 42.536 40.800 -0.140 0.000 1.078 348 D HN 0.301 nan 8.370 nan 0.000 0.495 349 P HA -0.071 nan 4.420 nan 0.000 0.236 349 P C 0.562 177.805 177.300 -0.095 0.000 1.172 349 P CA 0.451 63.554 63.100 0.005 0.000 0.759 349 P CB 0.626 32.405 31.700 0.132 0.000 0.843 350 N N -0.925 117.678 118.700 -0.162 0.000 2.409 350 N HA -0.021 4.720 4.740 0.002 0.000 0.174 350 N C -0.151 174.947 175.510 -0.687 0.000 1.037 350 N CA 0.760 53.592 53.050 -0.363 0.000 0.898 350 N CB 0.098 38.394 38.487 -0.319 0.000 1.010 350 N HN 0.284 nan 8.380 nan 0.000 0.445 351 Y N 0.302 120.489 120.300 -0.187 0.000 2.628 351 Y HA 0.324 4.875 4.550 0.000 0.000 0.354 351 Y C -1.781 173.947 175.900 -0.286 0.000 1.061 351 Y CA -1.611 56.384 58.100 -0.176 0.000 1.251 351 Y CB 1.677 40.048 38.460 -0.149 0.000 1.098 351 Y HN -0.019 nan 8.280 nan 0.000 0.626 352 P HA -0.063 nan 4.420 nan 0.000 0.219 352 P C 0.435 177.781 177.300 0.076 0.000 1.154 352 P CA 1.091 64.134 63.100 -0.095 0.000 0.826 352 P CB 0.596 32.407 31.700 0.185 0.000 0.795 353 N N 0.249 118.990 118.700 0.068 0.000 2.635 353 N HA -0.063 4.678 4.740 0.002 0.000 0.191 353 N C 1.579 177.127 175.510 0.063 0.000 1.155 353 N CA 0.372 53.468 53.050 0.077 0.000 0.927 353 N CB -0.417 38.106 38.487 0.060 0.000 0.976 353 N HN 0.105 nan 8.380 nan 0.000 0.448 354 V N -0.223 119.716 119.914 0.041 0.000 3.506 354 V HA 0.194 4.315 4.120 0.002 0.000 0.263 354 V C 0.611 176.724 176.094 0.031 0.000 1.203 354 V CA 0.594 62.906 62.300 0.020 0.000 1.133 354 V CB 0.089 31.902 31.823 -0.017 0.000 0.802 354 V HN 0.111 nan 8.190 nan 0.000 0.459 355 M N -0.712 118.933 119.600 0.076 0.000 2.644 355 M HA 0.399 4.880 4.480 0.002 0.000 0.304 355 M C 0.524 176.929 176.300 0.175 0.000 1.215 355 M CA -0.340 55.036 55.300 0.127 0.000 0.871 355 M CB 1.948 34.648 32.600 0.167 0.000 1.740 355 M HN -0.191 nan 8.290 nan 0.000 0.464 356 E N 1.045 121.326 120.200 0.135 0.000 2.485 356 E HA -0.072 4.279 4.350 0.002 0.000 0.194 356 E C 0.341 177.004 176.600 0.105 0.000 1.098 356 E CA 0.419 56.885 56.400 0.110 0.000 0.878 356 E CB 0.212 29.962 29.700 0.083 0.000 0.939 356 E HN 0.642 nan 8.360 nan 0.000 0.503 357 K N -0.058 120.428 120.400 0.143 0.000 11.088 357 K HA -0.281 4.040 4.320 0.002 0.000 0.518 357 K C 0.064 176.704 176.600 0.068 0.000 0.411 357 K CA 2.151 58.449 56.287 0.019 0.000 1.873 357 K CB -0.940 31.553 32.500 -0.012 0.000 0.794 357 K HN 0.123 nan 8.250 nan 0.000 1.246 358 R N 1.178 121.697 120.500 0.031 0.000 2.694 358 R HA 0.199 4.540 4.340 0.002 0.000 0.268 358 R C 0.110 176.435 176.300 0.041 0.000 1.061 358 R CA 0.651 56.760 56.100 0.015 0.000 1.133 358 R CB 0.078 30.378 30.300 0.002 0.000 1.020 358 R HN 0.597 nan 8.270 nan 0.000 0.475 359 N N -0.099 118.612 118.700 0.017 0.000 2.776 359 N HA -0.157 4.584 4.740 0.002 0.000 0.249 359 N C -1.354 174.175 175.510 0.032 0.000 1.111 359 N CA 1.130 54.195 53.050 0.024 0.000 0.711 359 N CB -0.772 37.744 38.487 0.048 0.000 1.065 359 N HN 0.449 nan 8.380 nan 0.000 0.556 360 S N -0.482 115.249 115.700 0.053 0.000 2.541 360 S HA 0.702 5.173 4.470 0.002 0.000 0.280 360 S C 0.020 174.621 174.600 0.001 0.000 1.112 360 S CA -0.478 57.734 58.200 0.020 0.000 0.925 360 S CB 2.515 65.726 63.200 0.019 0.000 1.067 360 S HN 0.436 nan 8.310 nan 0.000 0.479 361 A N 2.035 124.829 122.820 -0.044 0.000 2.388 361 A HA 0.640 4.961 4.320 0.002 0.000 0.257 361 A C -1.278 176.239 177.584 -0.112 0.000 1.095 361 A CA 0.109 52.143 52.037 -0.004 0.000 0.791 361 A CB -0.113 18.889 19.000 0.004 0.000 1.029 361 A HN 0.694 nan 8.150 nan 0.000 0.489 362 Y N 0.571 120.875 120.300 0.006 0.000 2.429 362 Y HA 0.403 4.954 4.550 0.002 0.000 0.342 362 Y C 0.237 176.178 175.900 0.069 0.000 1.004 362 Y CA -0.663 57.465 58.100 0.048 0.000 1.075 362 Y CB 1.790 40.243 38.460 -0.010 0.000 1.214 362 Y HN 0.589 nan 8.280 nan 0.000 0.455 363 L N 3.079 124.435 121.223 0.221 0.000 2.678 363 L HA 0.201 4.542 4.340 0.002 0.000 0.276 363 L C 0.946 177.959 176.870 0.238 0.000 1.142 363 L CA 1.318 56.276 54.840 0.197 0.000 0.961 363 L CB -0.459 41.715 42.059 0.192 0.000 1.291 363 L HN 1.059 nan 8.230 nan 0.000 0.476 364 G N 2.640 111.559 108.800 0.199 0.000 2.179 364 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 364 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 364 G C 0.689 175.651 174.900 0.104 0.000 0.990 364 G CA -0.195 45.026 45.100 0.201 0.000 0.646 364 G HN 0.582 nan 8.290 nan 0.000 0.517 365 K N 0.920 121.379 120.400 0.099 0.000 2.577 365 K HA 0.470 4.791 4.320 0.002 0.000 0.210 365 K C 1.299 177.918 176.600 0.032 0.000 1.048 365 K CA 0.455 56.774 56.287 0.053 0.000 1.188 365 K CB 0.283 32.819 32.500 0.059 0.000 0.910 365 K HN 1.355 nan 8.250 nan 0.000 0.483 366 G N 1.694 110.501 108.800 0.011 0.000 2.627 366 G HA2 -0.245 3.716 3.960 0.002 0.000 0.214 366 G HA3 -0.245 3.716 3.960 0.002 0.000 0.214 366 G C -0.600 174.343 174.900 0.072 0.000 1.331 366 G CA -0.802 44.312 45.100 0.023 0.000 0.891 366 G HN 0.250 nan 8.290 nan 0.000 0.539 367 I N 0.087 120.728 120.570 0.119 0.000 2.638 367 I HA 0.471 4.642 4.170 0.002 0.000 0.286 367 I C 0.753 177.009 176.117 0.231 0.000 1.088 367 I CA -0.748 60.617 61.300 0.108 0.000 1.397 367 I CB 0.793 38.839 38.000 0.076 0.000 1.414 367 I HN 0.477 nan 8.210 nan 0.000 0.566 368 V N 7.394 127.372 119.914 0.107 0.000 2.539 368 V HA 0.346 4.467 4.120 0.002 0.000 0.292 368 V C -0.526 175.593 176.094 0.041 0.000 1.045 368 V CA -0.342 62.045 62.300 0.145 0.000 0.945 368 V CB 1.300 33.154 31.823 0.052 0.000 0.993 368 V HN 0.435 nan 8.190 nan 0.000 0.464 369 F N 2.762 122.766 119.950 0.090 0.000 2.507 369 F HA 0.545 5.073 4.527 0.001 0.000 0.325 369 F C 0.323 176.122 175.800 -0.001 0.000 1.116 369 F CA -0.657 57.365 58.000 0.037 0.000 0.930 369 F CB 1.986 41.006 39.000 0.034 0.000 1.146 369 F HN 0.404 nan 8.300 nan 0.000 0.447 370 N N 3.840 122.584 118.700 0.073 0.000 2.573 370 N HA 0.138 4.879 4.740 0.002 0.000 0.262 370 N C 0.636 176.131 175.510 -0.026 0.000 1.029 370 N CA -0.428 52.606 53.050 -0.027 0.000 0.882 370 N CB 2.147 40.597 38.487 -0.062 0.000 1.204 370 N HN 0.677 nan 8.380 nan 0.000 0.519 371 K N 1.978 122.335 120.400 -0.073 0.000 2.032 371 K HA -0.144 4.177 4.320 0.002 0.000 0.209 371 K C -0.122 176.526 176.600 0.081 0.000 1.048 371 K CA 1.629 57.932 56.287 0.026 0.000 0.927 371 K CB 0.137 32.680 32.500 0.071 0.000 0.712 371 K HN 0.612 nan 8.250 nan 0.000 0.441 372 Y N -2.051 118.290 120.300 0.068 0.000 2.581 372 Y HA 0.533 5.083 4.550 0.001 0.000 0.345 372 Y C -1.252 174.673 175.900 0.041 0.000 1.036 372 Y CA -1.078 57.051 58.100 0.048 0.000 1.042 372 Y CB 1.796 40.278 38.460 0.037 0.000 1.289 372 Y HN -0.064 nan 8.280 nan 0.000 0.471 373 T N -0.725 113.966 114.554 0.228 0.000 3.424 373 T HA 0.611 4.962 4.350 0.002 0.000 0.293 373 T C -0.350 174.420 174.700 0.118 0.000 0.788 373 T CA -0.171 62.010 62.100 0.136 0.000 1.337 373 T CB 0.121 69.021 68.868 0.052 0.000 0.948 373 T HN 1.343 nan 8.240 nan 0.000 0.534 374 G N 1.228 110.106 108.800 0.130 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 -0.417 174.507 174.900 0.040 0.000 1.119 374 G CA -0.377 44.758 45.100 0.058 0.000 0.826 374 G HN 0.579 nan 8.290 nan 0.000 0.646 375 S N -1.133 114.576 115.700 0.015 0.000 4.333 375 S HA 0.375 4.846 4.470 0.002 0.000 0.203 375 S C 0.082 174.683 174.600 0.000 0.000 1.107 375 S CA -0.692 57.512 58.200 0.007 0.000 1.753 375 S CB 0.178 63.374 63.200 -0.007 0.000 1.009 375 S HN 0.248 nan 8.310 nan 0.000 0.779 376 R N 2.343 122.836 120.500 -0.010 0.000 2.808 376 R HA 0.253 4.594 4.340 0.002 0.000 0.248 376 R C 0.494 176.778 176.300 -0.027 0.000 1.539 376 R CA 0.714 56.805 56.100 -0.015 0.000 1.071 376 R CB -1.173 29.117 30.300 -0.016 0.000 1.172 376 R HN 0.947 nan 8.270 nan 0.000 0.579 377 G N 2.164 110.944 108.800 -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 0.273 175.123 174.900 -0.085 0.000 1.108 377 G CA 0.077 45.140 45.100 -0.062 0.000 0.881 377 G HN 0.691 nan 8.290 nan 0.000 0.494 378 K N -1.920 118.433 120.400 -0.078 0.000 3.274 378 K HA -0.226 4.095 4.320 0.002 0.000 0.300 378 K C 0.908 177.481 176.600 -0.046 0.000 1.230 378 K CA 1.001 57.245 56.287 -0.071 0.000 0.884 378 K CB -1.621 30.768 32.500 -0.186 0.000 1.242 378 K HN 1.253 nan 8.250 nan 0.000 0.467 379 S N 0.510 116.183 115.700 -0.045 0.000 2.537 379 S HA 0.336 4.807 4.470 0.002 0.000 0.286 379 S C 0.994 175.554 174.600 -0.068 0.000 1.299 379 S CA 0.833 58.999 58.200 -0.056 0.000 1.067 379 S CB 0.591 63.761 63.200 -0.049 0.000 0.864 379 S HN 0.763 nan 8.310 nan 0.000 0.494 380 G N 3.461 112.194 108.800 -0.111 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 0.160 174.956 174.900 -0.173 0.000 0.957 380 G CA 0.052 45.042 45.100 -0.183 0.000 1.352 380 G HN 2.105 nan 8.290 nan 0.000 0.457 381 C N 0.028 119.226 119.300 -0.170 0.000 3.224 381 C HA 0.699 5.160 4.460 0.002 0.000 0.348 381 C C -0.133 174.863 174.990 0.011 0.000 1.242 381 C CA -1.173 57.818 59.018 -0.044 0.000 1.180 381 C CB 1.436 29.201 27.740 0.042 0.000 1.458 381 C HN 1.037 nan 8.230 nan 0.000 0.485 382 N N 0.935 119.704 118.700 0.114 0.000 2.514 382 N HA 0.341 5.082 4.740 0.002 0.000 0.277 382 N C -1.356 174.224 175.510 0.117 0.000 1.126 382 N CA 0.410 53.532 53.050 0.121 0.000 0.978 382 N CB 1.345 39.922 38.487 0.149 0.000 1.106 382 N HN 0.894 nan 8.380 nan 0.000 0.461 383 D N 1.964 122.427 120.400 0.104 0.000 2.461 383 D HA 0.384 5.025 4.640 0.002 0.000 0.240 383 D C -0.525 175.847 176.300 0.121 0.000 1.094 383 D CA -0.428 53.653 54.000 0.135 0.000 0.868 383 D CB 1.062 41.928 40.800 0.109 0.000 1.062 383 D HN 0.618 nan 8.370 nan 0.000 0.530 384 A N 4.074 126.978 122.820 0.141 0.000 2.531 384 A HA 0.167 4.488 4.320 0.002 0.000 0.236 384 A C 0.416 178.088 177.584 0.147 0.000 1.062 384 A CA -0.208 51.921 52.037 0.153 0.000 0.760 384 A CB 0.147 19.266 19.000 0.198 0.000 0.995 384 A HN 0.651 nan 8.150 nan 0.000 0.501 385 N N 3.814 122.601 118.700 0.145 0.000 2.520 385 N HA 0.163 4.904 4.740 0.002 0.000 0.273 385 N C -1.647 173.946 175.510 0.138 0.000 1.155 385 N CA -1.383 51.741 53.050 0.123 0.000 0.967 385 N CB 0.977 39.522 38.487 0.097 0.000 1.092 385 N HN 0.438 nan 8.380 nan 0.000 0.457 386 P HA -0.196 nan 4.420 nan 0.000 0.215 386 P C 0.924 178.256 177.300 0.053 0.000 1.153 386 P CA 1.542 64.680 63.100 0.063 0.000 0.853 386 P CB 0.333 32.065 31.700 0.052 0.000 0.788 387 E N -0.286 119.956 120.200 0.071 0.000 2.097 387 E HA -0.244 4.107 4.350 0.002 0.000 0.196 387 E C 2.220 178.880 176.600 0.100 0.000 1.000 387 E CA 1.297 57.738 56.400 0.068 0.000 0.804 387 E CB -1.672 28.071 29.700 0.072 0.000 0.740 387 E HN 0.310 nan 8.360 nan 0.000 0.454 388 Y N 1.827 122.129 120.300 0.003 0.000 2.200 388 Y HA -0.043 4.508 4.550 0.001 0.000 0.290 388 Y C 2.325 178.219 175.900 -0.011 0.000 1.137 388 Y CA 0.872 58.979 58.100 0.012 0.000 1.163 388 Y CB -0.303 38.175 38.460 0.029 0.000 0.988 388 Y HN -0.103 nan 8.280 nan 0.000 0.518 389 I N 0.047 120.571 120.570 -0.076 0.000 2.127 389 I HA -0.377 3.794 4.170 0.002 0.000 0.241 389 I C 2.703 178.633 176.117 -0.313 0.000 1.075 389 I CA 1.395 62.554 61.300 -0.234 0.000 1.334 389 I CB -0.982 36.951 38.000 -0.111 0.000 1.040 389 I HN 0.290 nan 8.210 nan 0.000 0.405 390 A N 0.463 123.173 122.820 -0.182 0.000 1.903 390 A HA -0.268 4.053 4.320 0.002 0.000 0.219 390 A C 2.255 179.719 177.584 -0.199 0.000 1.191 390 A CA 1.893 53.828 52.037 -0.169 0.000 0.638 390 A CB -0.602 18.351 19.000 -0.079 0.000 0.823 390 A HN 0.394 nan 8.150 nan 0.000 0.451 391 E N -0.067 120.031 120.200 -0.170 0.000 2.049 391 E HA -0.197 4.154 4.350 0.002 0.000 0.198 391 E C 2.085 178.553 176.600 -0.221 0.000 1.007 391 E CA 1.355 57.666 56.400 -0.149 0.000 0.809 391 E CB -0.556 29.094 29.700 -0.083 0.000 0.749 391 E HN 0.695 nan 8.360 nan 0.000 0.450 392 L N 0.357 121.361 121.223 -0.364 0.000 2.079 392 L HA -0.223 4.118 4.340 0.002 0.000 0.210 392 L C 2.699 179.286 176.870 -0.471 0.000 1.081 392 L CA 1.260 55.868 54.840 -0.386 0.000 0.752 392 L CB -0.384 41.368 42.059 -0.510 0.000 0.896 392 L HN 0.075 nan 8.230 nan 0.000 0.433 393 R N -0.363 119.799 120.500 -0.564 0.000 2.088 393 R HA -0.197 4.144 4.340 0.002 0.000 0.232 393 R C 2.453 178.581 176.300 -0.287 0.000 1.136 393 R CA 1.658 57.403 56.100 -0.592 0.000 0.926 393 R CB -0.484 29.546 30.300 -0.450 0.000 0.837 393 R HN 0.243 nan 8.270 nan 0.000 0.429 394 R N 1.033 121.423 120.500 -0.184 0.000 2.112 394 R HA -0.213 4.128 4.340 0.002 0.000 0.242 394 R C 2.243 178.501 176.300 -0.071 0.000 1.137 394 R CA 2.038 58.082 56.100 -0.093 0.000 0.944 394 R CB -0.457 29.799 30.300 -0.072 0.000 0.857 394 R HN 0.231 nan 8.270 nan 0.000 0.435 395 I N 0.849 121.370 120.570 -0.082 0.000 2.127 395 I HA -0.303 3.868 4.170 0.002 0.000 0.241 395 I C 1.919 178.024 176.117 -0.020 0.000 1.075 395 I CA 1.237 62.520 61.300 -0.030 0.000 1.334 395 I CB -0.259 37.748 38.000 0.012 0.000 1.040 395 I HN 0.216 nan 8.210 nan 0.000 0.405 396 L N 0.366 121.545 121.223 -0.072 0.000 2.737 396 L HA -0.041 4.300 4.340 0.002 0.000 0.246 396 L C 1.719 178.618 176.870 0.047 0.000 1.153 396 L CA 0.175 55.001 54.840 -0.023 0.000 0.920 396 L CB -0.451 41.536 42.059 -0.119 0.000 1.090 396 L HN 0.185 nan 8.230 nan 0.000 0.430 397 S N -1.341 114.374 115.700 0.024 0.000 2.691 397 S HA -0.004 4.467 4.470 0.002 0.000 0.241 397 S C 1.873 176.493 174.600 0.034 0.000 1.077 397 S CA -0.224 58.008 58.200 0.054 0.000 0.900 397 S CB 0.258 63.480 63.200 0.036 0.000 0.805 397 S HN 0.268 nan 8.310 nan 0.000 0.529 398 K N 1.939 122.350 120.400 0.019 0.000 1.978 398 K HA -0.088 4.233 4.320 0.002 0.000 0.214 398 K C 1.001 177.617 176.600 0.025 0.000 1.049 398 K CA 1.472 57.769 56.287 0.017 0.000 0.939 398 K CB -0.358 32.149 32.500 0.011 0.000 0.721 398 K HN 0.162 nan 8.250 nan 0.000 0.441 399 E N 1.603 121.820 120.200 0.029 0.000 2.505 399 E HA -0.049 4.302 4.350 0.002 0.000 0.197 399 E C 0.852 177.474 176.600 0.037 0.000 1.111 399 E CA 0.312 56.732 56.400 0.033 0.000 0.887 399 E CB -0.199 29.522 29.700 0.035 0.000 0.913 399 E HN 0.434 nan 8.360 nan 0.000 0.517 400 S N -0.818 114.908 115.700 0.042 0.000 3.973 400 S HA -0.304 4.167 4.470 0.002 0.000 0.627 400 S C -0.154 174.485 174.600 0.065 0.000 2.126 400 S CA 0.785 59.014 58.200 0.048 0.000 4.069 400 S CB -0.859 62.366 63.200 0.041 0.000 0.220 400 S HN 0.389 nan 8.310 nan 0.000 0.739 401 V N 0.595 120.536 119.914 0.046 0.000 3.345 401 V HA -0.118 4.003 4.120 0.002 0.000 0.481 401 V C -0.242 175.913 176.094 0.102 0.000 0.682 401 V CA 0.743 63.071 62.300 0.047 0.000 2.024 401 V CB -1.589 30.267 31.823 0.056 0.000 2.475 401 V HN 0.958 nan 8.190 nan 0.000 0.501 402 N N 5.896 124.611 118.700 0.026 0.000 2.499 402 N HA 0.736 5.477 4.740 0.002 0.000 0.281 402 N C -0.331 175.262 175.510 0.138 0.000 1.098 402 N CA -0.295 52.748 53.050 -0.012 0.000 0.979 402 N CB 0.855 39.271 38.487 -0.118 0.000 1.121 402 N HN 0.800 nan 8.380 nan 0.000 0.466 403 W N 0.942 122.269 121.300 0.045 0.000 3.033 403 W HA 0.540 5.201 4.660 0.001 0.000 0.336 403 W C -1.276 175.380 176.519 0.229 0.000 1.173 403 W CA -0.963 56.463 57.345 0.135 0.000 1.185 403 W CB 0.683 30.205 29.460 0.104 0.000 1.425 403 W HN 0.506 nan 8.180 nan 0.000 0.536 404 Q N 0.895 120.976 119.800 0.468 0.000 2.377 404 Q HA 0.538 4.879 4.340 0.002 0.000 0.279 404 Q C -1.676 174.568 176.000 0.408 0.000 1.049 404 Q CA -0.684 55.309 55.803 0.318 0.000 0.825 404 Q CB 2.629 31.394 28.738 0.045 0.000 1.401 404 Q HN 0.381 nan 8.270 nan 0.000 0.404 405 T N 0.381 115.117 114.554 0.304 0.000 2.867 405 T HA 0.813 5.164 4.350 0.002 0.000 0.282 405 T C -1.047 173.704 174.700 0.085 0.000 1.000 405 T CA 0.078 62.334 62.100 0.259 0.000 1.042 405 T CB 1.153 70.190 68.868 0.281 0.000 0.973 405 T HN 0.743 nan 8.240 nan 0.000 0.465 406 A N 3.536 126.389 122.820 0.056 0.000 2.532 406 A HA 0.846 5.167 4.320 0.002 0.000 0.290 406 A C -0.968 176.585 177.584 -0.052 0.000 1.143 406 A CA -0.748 51.290 52.037 0.002 0.000 0.728 406 A CB 1.674 20.677 19.000 0.006 0.000 1.317 406 A HN 0.794 nan 8.150 nan 0.000 0.414 407 E N -0.210 119.966 120.200 -0.040 0.000 2.314 407 E HA 0.458 4.808 4.350 0.002 0.000 0.272 407 E C -1.853 174.741 176.600 -0.009 0.000 0.884 407 E CA -0.771 55.599 56.400 -0.051 0.000 0.753 407 E CB 1.887 31.584 29.700 -0.005 0.000 1.213 407 E HN 0.533 nan 8.360 nan 0.000 0.432 408 L N 4.283 125.505 121.223 -0.002 0.000 2.404 408 L HA 0.394 4.735 4.340 0.002 0.000 0.277 408 L C 0.078 176.955 176.870 0.011 0.000 1.184 408 L CA 1.144 55.982 54.840 -0.003 0.000 1.013 408 L CB -0.143 41.910 42.059 -0.010 0.000 1.318 408 L HN 0.689 nan 8.230 nan 0.000 0.435 409 G N 3.717 112.525 108.800 0.013 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 -0.420 174.506 174.900 0.044 0.000 1.395 409 G CA -0.231 44.882 45.100 0.021 0.000 0.918 409 G HN 0.953 nan 8.290 nan 0.000 0.594 410 K N 1.914 122.344 120.400 0.049 0.000 2.319 410 K HA 0.382 4.703 4.320 0.002 0.000 0.277 410 K C 1.675 178.305 176.600 0.050 0.000 1.111 410 K CA -0.202 56.119 56.287 0.057 0.000 1.093 410 K CB 0.324 32.858 32.500 0.056 0.000 0.910 410 K HN 1.318 nan 8.250 nan 0.000 0.452 411 V N 1.737 121.689 119.914 0.064 0.000 0.689 411 V HA -0.450 3.671 4.120 0.002 0.000 0.092 411 V C 0.996 177.114 176.094 0.040 0.000 0.824 411 V CA 2.104 64.439 62.300 0.058 0.000 3.107 411 V CB -0.853 30.997 31.823 0.044 0.000 0.218 411 V HN 0.981 nan 8.190 nan 0.000 0.142 412 D N 0.677 121.093 120.400 0.026 0.000 2.924 412 D HA 0.031 4.672 4.640 0.002 0.000 0.239 412 D C 1.213 177.521 176.300 0.013 0.000 1.198 412 D CA 0.386 54.396 54.000 0.016 0.000 0.958 412 D CB 0.381 41.187 40.800 0.011 0.000 1.169 412 D HN 0.444 nan 8.370 nan 0.000 0.438 413 Q N -0.249 119.560 119.800 0.015 0.000 2.263 413 Q HA 0.203 4.544 4.340 0.002 0.000 0.218 413 Q C 1.095 177.092 176.000 -0.004 0.000 0.992 413 Q CA 0.246 56.052 55.803 0.006 0.000 0.844 413 Q CB -0.398 28.344 28.738 0.007 0.000 1.126 413 Q HN 0.271 nan 8.270 nan 0.000 0.547 414 G N -0.491 108.304 108.800 -0.008 0.000 2.502 414 G HA2 0.524 4.485 3.960 0.002 0.000 0.305 414 G HA3 0.524 4.485 3.960 0.002 0.000 0.305 414 G C -0.363 174.532 174.900 -0.008 0.000 1.190 414 G CA 0.087 45.176 45.100 -0.018 0.000 0.933 414 G HN 0.296 nan 8.290 nan 0.000 0.503 415 G N -1.848 106.943 108.800 -0.014 0.000 2.461 415 G HA2 0.704 4.665 3.960 0.002 0.000 0.329 415 G HA3 0.704 4.665 3.960 0.002 0.000 0.329 415 G C -0.222 174.675 174.900 -0.007 0.000 1.170 415 G CA -0.026 45.070 45.100 -0.007 0.000 0.935 415 G HN 1.061 nan 8.290 nan 0.000 0.492 416 G N -2.312 106.491 108.800 0.005 0.000 2.725 416 G HA2 0.756 4.717 3.960 0.002 0.000 0.288 416 G HA3 0.756 4.717 3.960 0.002 0.000 0.288 416 G C -0.596 174.316 174.900 0.021 0.000 1.399 416 G CA -0.250 44.857 45.100 0.012 0.000 0.859 416 G HN 1.674 nan 8.290 nan 0.000 0.479 417 G N -0.093 108.729 108.800 0.036 0.000 2.213 417 G HA2 0.556 4.517 3.960 0.002 0.000 0.249 417 G HA3 0.556 4.517 3.960 0.002 0.000 0.249 417 G C -0.346 174.607 174.900 0.088 0.000 2.618 417 G CA 0.300 45.441 45.100 0.069 0.000 0.788 417 G HN 1.247 nan 8.290 nan 0.000 0.498 418 T N -0.214 114.407 114.554 0.112 0.000 2.927 418 T HA 0.602 4.952 4.350 0.002 0.000 0.281 418 T C 1.672 176.407 174.700 0.059 0.000 0.998 418 T CA -0.450 61.695 62.100 0.074 0.000 1.019 418 T CB 1.488 70.388 68.868 0.052 0.000 1.061 418 T HN 1.135 nan 8.240 nan 0.000 0.518 419 I N -0.862 119.680 120.570 -0.047 0.000 3.620 419 I HA 0.364 4.535 4.170 0.002 0.000 0.305 419 I C 1.867 177.837 176.117 -0.245 0.000 1.243 419 I CA -0.289 60.886 61.300 -0.208 0.000 1.196 419 I CB -0.805 37.098 38.000 -0.163 0.000 1.004 419 I HN 0.668 nan 8.210 nan 0.000 0.487 420 A N 1.963 124.717 122.820 -0.110 0.000 1.929 420 A HA -0.171 4.150 4.320 0.002 0.000 0.216 420 A C 2.187 179.724 177.584 -0.078 0.000 1.176 420 A CA 1.528 53.521 52.037 -0.074 0.000 0.628 420 A CB -0.879 18.125 19.000 0.007 0.000 0.816 420 A HN 0.778 nan 8.150 nan 0.000 0.444 421 Y N -0.766 119.505 120.300 -0.049 0.000 2.439 421 Y HA 0.052 4.603 4.550 0.002 0.000 0.292 421 Y C 1.648 177.495 175.900 -0.089 0.000 1.130 421 Y CA 0.708 58.774 58.100 -0.057 0.000 1.254 421 Y CB -0.699 37.734 38.460 -0.044 0.000 1.000 421 Y HN 0.208 nan 8.280 nan 0.000 0.554 422 I N 0.429 120.489 120.570 -0.849 0.000 2.264 422 I HA -0.273 3.898 4.170 0.002 0.000 0.248 422 I C 2.100 178.003 176.117 -0.356 0.000 1.111 422 I CA 1.546 62.458 61.300 -0.647 0.000 1.382 422 I CB -0.270 37.352 38.000 -0.631 0.000 1.060 422 I HN 0.328 nan 8.210 nan 0.000 0.418 423 L N -0.092 120.971 121.223 -0.266 0.000 2.463 423 L HA 0.133 4.474 4.340 0.002 0.000 0.219 423 L C 2.606 179.454 176.870 -0.036 0.000 1.088 423 L CA 0.344 55.099 54.840 -0.142 0.000 0.849 423 L CB -0.280 41.672 42.059 -0.179 0.000 1.012 423 L HN 0.133 nan 8.230 nan 0.000 0.468 424 A N -0.217 122.565 122.820 -0.063 0.000 2.121 424 A HA -0.217 4.104 4.320 0.002 0.000 0.218 424 A C 2.058 179.634 177.584 -0.014 0.000 1.154 424 A CA 1.157 53.185 52.037 -0.014 0.000 0.679 424 A CB -0.405 18.596 19.000 0.002 0.000 0.795 424 A HN 0.438 nan 8.150 nan 0.000 0.458 425 E N -1.297 118.836 120.200 -0.112 0.000 2.331 425 E HA -0.213 4.138 4.350 0.002 0.000 0.199 425 E C 1.059 177.558 176.600 -0.169 0.000 1.008 425 E CA 1.104 57.401 56.400 -0.172 0.000 0.843 425 E CB -0.176 29.339 29.700 -0.308 0.000 0.761 425 E HN 0.863 nan 8.360 nan 0.000 0.507 426 Y N -1.525 118.801 120.300 0.042 0.000 2.448 426 Y HA 0.129 4.680 4.550 0.002 0.000 0.289 426 Y C 1.771 177.788 175.900 0.196 0.000 1.114 426 Y CA 0.413 58.580 58.100 0.112 0.000 1.235 426 Y CB 0.972 39.507 38.460 0.125 0.000 1.045 426 Y HN 0.204 nan 8.280 nan 0.000 0.554 427 G N -0.621 108.314 108.800 0.226 0.000 2.227 427 G HA2 -0.203 3.758 3.960 0.002 0.000 0.168 427 G HA3 -0.203 3.758 3.960 0.002 0.000 0.168 427 G C 0.236 175.027 174.900 -0.183 0.000 1.006 427 G CA -0.378 44.779 45.100 0.094 0.000 0.684 427 G HN 0.071 nan 8.290 nan 0.000 0.489 428 M N 0.483 120.045 119.600 -0.064 0.000 2.150 428 M HA 0.242 4.723 4.480 0.002 0.000 0.278 428 M C 0.561 176.726 176.300 -0.226 0.000 1.213 428 M CA 0.661 55.880 55.300 -0.135 0.000 1.147 428 M CB 0.161 32.734 32.600 -0.045 0.000 1.371 428 M HN -0.022 nan 8.290 nan 0.000 0.444 429 Q N 1.821 121.411 119.800 -0.350 0.000 2.466 429 Q HA 0.416 4.757 4.340 0.002 0.000 0.242 429 Q C -1.200 174.396 176.000 -0.673 0.000 1.046 429 Q CA -0.191 55.230 55.803 -0.637 0.000 0.841 429 Q CB 0.733 28.834 28.738 -1.061 0.000 1.193 429 Q HN 0.440 nan 8.270 nan 0.000 0.508 430 V N 2.819 122.563 119.914 -0.283 0.000 2.975 430 V HA 0.665 4.786 4.120 0.002 0.000 0.318 430 V C 0.091 176.242 176.094 0.095 0.000 1.077 430 V CA -0.902 61.354 62.300 -0.074 0.000 1.000 430 V CB 2.277 34.073 31.823 -0.045 0.000 1.066 430 V HN 0.660 nan 8.190 nan 0.000 0.452 431 I N 0.155 120.807 120.570 0.136 0.000 2.828 431 I HA 0.379 4.550 4.170 0.002 0.000 0.295 431 I C -1.566 174.548 176.117 -0.004 0.000 1.459 431 I CA -0.407 60.978 61.300 0.140 0.000 1.015 431 I CB 2.419 40.587 38.000 0.279 0.000 1.345 431 I HN 0.582 nan 8.210 nan 0.000 0.449 432 D N 5.853 126.235 120.400 -0.029 0.000 2.277 432 D HA 0.366 5.007 4.640 0.002 0.000 0.249 432 D C -0.748 175.403 176.300 -0.247 0.000 1.134 432 D CA 0.118 54.059 54.000 -0.099 0.000 0.863 432 D CB 1.352 42.125 40.800 -0.044 0.000 1.143 432 D HN 0.418 nan 8.370 nan 0.000 0.458 433 C N 1.100 120.234 119.300 -0.277 0.000 3.017 433 C HA 0.983 5.444 4.460 0.002 0.000 0.380 433 C C 0.632 175.528 174.990 -0.158 0.000 1.583 433 C CA -0.265 58.524 59.018 -0.381 0.000 1.616 433 C CB 1.434 28.928 27.740 -0.410 0.000 2.145 433 C HN 0.830 nan 8.230 nan 0.000 0.466 434 G N -0.569 108.163 108.800 -0.112 0.000 2.347 434 G HA2 0.343 4.304 3.960 0.002 0.000 0.477 434 G HA3 0.343 4.304 3.960 0.002 0.000 0.477 434 G C -1.548 173.322 174.900 -0.051 0.000 1.349 434 G CA -0.332 44.745 45.100 -0.038 0.000 1.000 434 G HN 0.818 nan 8.290 nan 0.000 0.605 435 V N 0.162 120.057 119.914 -0.031 0.000 2.997 435 V HA 0.761 4.882 4.120 0.002 0.000 0.311 435 V C 1.171 177.263 176.094 -0.004 0.000 1.066 435 V CA -0.016 62.273 62.300 -0.019 0.000 1.039 435 V CB 1.509 33.326 31.823 -0.010 0.000 1.081 435 V HN 1.973 nan 8.190 nan 0.000 0.467 436 A N 3.389 126.217 122.820 0.012 0.000 2.289 436 A HA 0.737 5.058 4.320 0.002 0.000 0.298 436 A C -0.517 177.074 177.584 0.011 0.000 1.208 436 A CA -0.366 51.677 52.037 0.010 0.000 0.845 436 A CB 0.083 19.099 19.000 0.026 0.000 1.125 436 A HN 0.747 nan 8.150 nan 0.000 0.517 437 L N 1.444 122.661 121.223 -0.009 0.000 2.335 437 L HA 0.594 4.935 4.340 0.002 0.000 0.268 437 L C -0.836 176.018 176.870 -0.028 0.000 1.016 437 L CA -1.088 53.745 54.840 -0.012 0.000 0.805 437 L CB 1.557 43.604 42.059 -0.020 0.000 1.311 437 L HN 0.548 nan 8.230 nan 0.000 0.456 438 L N 2.064 123.266 121.223 -0.035 0.000 2.346 438 L HA 0.441 4.782 4.340 0.002 0.000 0.276 438 L C -0.238 176.601 176.870 -0.052 0.000 1.006 438 L CA -0.165 54.645 54.840 -0.050 0.000 0.817 438 L CB 1.297 43.319 42.059 -0.061 0.000 1.272 438 L HN 0.827 nan 8.230 nan 0.000 0.421 442 A N 1.242 124.182 122.820 0.199 0.000 2.282 442 A HA 0.456 4.777 4.320 0.002 0.000 0.319 442 A C -1.749 175.860 177.584 0.043 0.000 1.121 442 A CA -1.499 50.620 52.037 0.137 0.000 0.836 442 A CB 0.895 19.939 19.000 0.073 0.000 1.146 442 A HN -0.069 nan 8.150 nan 0.000 0.494 443 P HA -0.084 nan 4.420 nan 0.000 0.219 443 P C -0.661 176.343 177.300 -0.493 0.000 1.146 443 P CA 1.324 64.107 63.100 -0.529 0.000 0.808 443 P CB 0.102 31.293 31.700 -0.850 0.000 0.779 444 W N 0.073 121.330 121.300 -0.071 0.000 2.587 444 W HA 0.335 4.996 4.660 0.001 0.000 0.324 444 W C -0.191 176.297 176.519 -0.052 0.000 1.008 444 W CA -0.562 56.761 57.345 -0.037 0.000 1.265 444 W CB 1.191 30.621 29.460 -0.051 0.000 1.328 444 W HN -0.251 nan 8.180 nan 0.000 0.432 445 E N 2.826 123.096 120.200 0.117 0.000 2.227 445 E HA 0.685 5.036 4.350 0.002 0.000 0.268 445 E C -0.495 176.116 176.600 0.018 0.000 0.990 445 E CA -0.979 55.443 56.400 0.038 0.000 0.856 445 E CB 2.168 31.866 29.700 -0.003 0.000 1.159 445 E HN 0.272 nan 8.360 nan 0.000 0.401 446 I N 1.214 121.757 120.570 -0.046 0.000 2.569 446 I HA 0.363 4.534 4.170 0.002 0.000 0.296 446 I C -0.424 175.689 176.117 -0.008 0.000 1.028 446 I CA -0.579 60.669 61.300 -0.085 0.000 1.082 446 I CB 1.890 39.732 38.000 -0.264 0.000 1.264 446 I HN 0.530 nan 8.210 nan 0.000 0.429 447 S N 2.264 117.994 115.700 0.051 0.000 2.579 447 S HA 0.472 4.943 4.470 0.002 0.000 0.272 447 S C -0.824 173.867 174.600 0.152 0.000 1.141 447 S CA -0.796 57.457 58.200 0.088 0.000 0.843 447 S CB 1.867 65.117 63.200 0.082 0.000 1.122 447 S HN 0.521 nan 8.310 nan 0.000 0.468 448 S N 0.453 116.252 115.700 0.165 0.000 2.430 448 S HA 0.303 4.774 4.470 0.002 0.000 0.289 448 S C 0.968 175.696 174.600 0.214 0.000 1.143 448 S CA -0.718 57.629 58.200 0.246 0.000 1.067 448 S CB 0.270 63.627 63.200 0.261 0.000 0.964 448 S HN 0.706 nan 8.310 nan 0.000 0.485 449 K N 3.627 124.213 120.400 0.310 0.000 2.074 449 K HA -0.177 4.144 4.320 0.002 0.000 0.209 449 K C 2.277 178.842 176.600 -0.058 0.000 1.048 449 K CA 1.575 58.017 56.287 0.258 0.000 0.926 449 K CB -0.419 32.378 32.500 0.496 0.000 0.713 449 K HN 0.725 nan 8.250 nan 0.000 0.444 450 A N 2.266 124.976 122.820 -0.184 0.000 1.883 450 A HA -0.247 4.074 4.320 0.002 0.000 0.217 450 A C 1.769 179.191 177.584 -0.270 0.000 1.186 450 A CA 2.082 53.737 52.037 -0.637 0.000 0.624 450 A CB -0.494 17.935 19.000 -0.952 0.000 0.822 450 A HN 0.226 nan 8.150 nan 0.000 0.444 451 D N 0.061 120.404 120.400 -0.094 0.000 2.097 451 D HA -0.127 4.514 4.640 0.002 0.000 0.195 451 D C 1.967 178.225 176.300 -0.070 0.000 0.989 451 D CA 1.394 55.364 54.000 -0.050 0.000 0.827 451 D CB -0.444 40.365 40.800 0.016 0.000 0.966 451 D HN 0.549 nan 8.370 nan 0.000 0.456 452 I N 0.456 121.008 120.570 -0.030 0.000 2.087 452 I HA -0.366 3.805 4.170 0.002 0.000 0.240 452 I C 2.465 178.555 176.117 -0.045 0.000 1.054 452 I CA 1.400 62.697 61.300 -0.004 0.000 1.311 452 I CB -0.588 37.461 38.000 0.082 0.000 1.024 452 I HN -0.001 nan 8.210 nan 0.000 0.402 453 Y N 1.883 122.023 120.300 -0.266 0.000 2.030 453 Y HA -0.372 4.179 4.550 0.001 0.000 0.274 453 Y C 2.593 178.351 175.900 -0.237 0.000 1.153 453 Y CA 2.304 60.199 58.100 -0.341 0.000 1.115 453 Y CB -0.696 37.224 38.460 -0.900 0.000 0.969 453 Y HN 0.124 nan 8.280 nan 0.000 0.488 454 E N -0.514 119.525 120.200 -0.268 0.000 2.086 454 E HA -0.227 4.124 4.350 0.002 0.000 0.200 454 E C 2.246 178.683 176.600 -0.271 0.000 1.012 454 E CA 2.545 58.796 56.400 -0.249 0.000 0.812 454 E CB -0.664 28.983 29.700 -0.089 0.000 0.743 454 E HN 0.564 nan 8.360 nan 0.000 0.453 455 T N 0.232 114.624 114.554 -0.269 0.000 2.635 455 T HA -0.233 4.118 4.350 0.002 0.000 0.267 455 T C 1.773 176.087 174.700 -0.644 0.000 1.040 455 T CA 1.749 63.586 62.100 -0.439 0.000 1.156 455 T CB -0.299 68.305 68.868 -0.440 0.000 0.863 455 T HN 0.205 nan 8.240 nan 0.000 0.430 456 K N 0.875 121.007 120.400 -0.446 0.000 2.020 456 K HA -0.194 4.127 4.320 0.002 0.000 0.212 456 K C 2.116 178.587 176.600 -0.216 0.000 1.050 456 K CA 1.736 57.843 56.287 -0.299 0.000 0.929 456 K CB -0.201 32.227 32.500 -0.121 0.000 0.714 456 K HN 0.216 nan 8.250 nan 0.000 0.443 457 N N 0.275 118.801 118.700 -0.289 0.000 2.149 457 N HA -0.147 4.594 4.740 0.002 0.000 0.188 457 N C 1.865 177.324 175.510 -0.085 0.000 1.019 457 N CA 1.446 54.371 53.050 -0.208 0.000 0.857 457 N CB -0.776 37.513 38.487 -0.330 0.000 0.997 457 N HN 0.441 nan 8.380 nan 0.000 0.426 458 G N 0.104 108.833 108.800 -0.118 0.000 2.418 458 G HA2 -0.222 3.738 3.960 0.002 0.000 0.217 458 G HA3 -0.222 3.738 3.960 0.002 0.000 0.217 458 G C 1.449 176.435 174.900 0.144 0.000 1.158 458 G CA 0.447 45.546 45.100 -0.000 0.000 0.771 458 G HN 0.387 nan 8.290 nan 0.000 0.545 459 Y N 1.737 122.030 120.300 -0.012 0.000 2.109 459 Y HA -0.212 4.338 4.550 0.001 0.000 0.285 459 Y C 3.481 179.446 175.900 0.108 0.000 1.131 459 Y CA 1.072 59.187 58.100 0.024 0.000 1.121 459 Y CB -0.289 38.170 38.460 -0.002 0.000 0.987 459 Y HN 0.353 nan 8.280 nan 0.000 0.495 460 S N 0.927 116.765 115.700 0.230 0.000 2.380 460 S HA -0.263 4.208 4.470 0.002 0.000 0.229 460 S C 1.778 176.464 174.600 0.143 0.000 1.043 460 S CA 0.973 59.259 58.200 0.144 0.000 1.038 460 S CB -0.869 62.373 63.200 0.070 0.000 0.872 460 S HN 0.366 nan 8.310 nan 0.000 0.456 461 A N -0.307 122.598 122.820 0.141 0.000 2.281 461 A HA 0.431 4.752 4.320 0.002 0.000 0.231 461 A C 0.871 178.590 177.584 0.225 0.000 1.317 461 A CA -0.011 52.104 52.037 0.131 0.000 0.959 461 A CB -1.018 18.036 19.000 0.090 0.000 0.900 461 A HN 0.585 nan 8.150 nan 0.000 0.497 462 F N -0.297 119.683 119.950 0.050 0.000 2.772 462 F HA 0.247 4.775 4.527 0.002 0.000 0.316 462 F C 1.149 176.970 175.800 0.035 0.000 1.114 462 F CA -0.580 57.448 58.000 0.047 0.000 1.191 462 F CB 0.101 39.144 39.000 0.071 0.000 1.065 462 F HN 0.257 nan 8.300 nan 0.000 0.534 463 L N -0.686 120.546 121.223 0.016 0.000 2.049 463 L HA 0.263 4.604 4.340 0.002 0.000 0.203 463 L C -0.023 176.782 176.870 -0.108 0.000 1.074 463 L CA 0.989 55.796 54.840 -0.054 0.000 0.749 463 L CB -0.527 41.533 42.059 0.003 0.000 0.907 463 L HN -0.111 nan 8.230 nan 0.000 0.439 464 N N 1.461 120.120 118.700 -0.068 0.000 2.408 464 N HA 0.245 4.986 4.740 0.002 0.000 0.280 464 N C -1.022 174.443 175.510 -0.075 0.000 1.002 464 N CA 0.169 53.178 53.050 -0.070 0.000 0.907 464 N CB 0.735 39.201 38.487 -0.035 0.000 1.161 464 N HN 0.644 nan 8.380 nan 0.000 0.488 465 N N 0.000 118.643 118.700 -0.095 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 465 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667