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_G 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 0.000 176.841 176.870 -0.049 0.000 1.165 5 L CA 0.000 54.818 54.840 -0.038 0.000 0.813 5 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 6 L N 1.628 122.815 121.223 -0.060 0.000 2.399 6 L HA 0.565 4.906 4.340 0.002 0.000 0.266 6 L C 0.013 176.812 176.870 -0.118 0.000 1.114 6 L CA -0.398 54.395 54.840 -0.077 0.000 0.804 6 L CB 0.820 42.837 42.059 -0.070 0.000 1.146 6 L HN 0.025 nan 8.230 nan 0.000 0.451 7 K N 1.709 122.011 120.400 -0.162 0.000 2.130 7 K HA 0.325 4.647 4.320 0.002 0.000 0.268 7 K C -0.866 175.516 176.600 -0.362 0.000 0.983 7 K CA -0.319 55.806 56.287 -0.269 0.000 0.893 7 K CB 1.284 33.591 32.500 -0.323 0.000 1.066 7 K HN 0.602 nan 8.250 nan 0.000 0.450 8 E N 3.076 123.029 120.200 -0.411 0.000 2.266 8 E HA 0.235 4.587 4.350 0.002 0.000 0.268 8 E C -1.286 175.005 176.600 -0.515 0.000 0.879 8 E CA -0.835 55.334 56.400 -0.385 0.000 0.762 8 E CB 0.778 30.347 29.700 -0.217 0.000 1.199 8 E HN 0.513 nan 8.360 nan 0.000 0.422 9 Y N 3.152 123.332 120.300 -0.199 0.000 2.518 9 Y HA 0.220 4.772 4.550 0.002 0.000 0.344 9 Y C 0.584 176.358 175.900 -0.209 0.000 0.982 9 Y CA -0.745 57.208 58.100 -0.246 0.000 1.234 9 Y CB 0.573 38.892 38.460 -0.236 0.000 1.114 9 Y HN 0.254 nan 8.280 nan 0.000 0.515 10 K N 1.847 122.198 120.400 -0.083 0.000 2.402 10 K HA -0.115 4.206 4.320 0.002 0.000 0.265 10 K C 0.065 176.625 176.600 -0.066 0.000 0.978 10 K CA 0.068 56.302 56.287 -0.089 0.000 0.913 10 K CB 0.491 32.917 32.500 -0.122 0.000 0.954 10 K HN 0.705 nan 8.250 nan 0.000 0.511 11 N N -0.898 117.769 118.700 -0.054 0.000 2.466 11 N HA 0.272 5.013 4.740 0.002 0.000 0.294 11 N C 0.495 175.939 175.510 -0.110 0.000 1.129 11 N CA 0.067 53.105 53.050 -0.020 0.000 0.931 11 N CB 1.463 39.987 38.487 0.063 0.000 1.193 11 N HN 0.417 nan 8.380 nan 0.000 0.500 12 A N 2.029 124.744 122.820 -0.175 0.000 1.873 12 A HA -0.001 4.321 4.320 0.002 0.000 0.215 12 A C 0.289 177.424 177.584 -0.749 0.000 1.186 12 A CA 0.840 52.550 52.037 -0.545 0.000 0.616 12 A CB -0.854 17.798 19.000 -0.580 0.000 0.823 12 A HN 0.757 nan 8.150 nan 0.000 0.442 13 W N -0.539 120.678 121.300 -0.139 0.000 1.673 13 W HA 0.326 4.987 4.660 0.002 0.000 0.369 13 W C 1.179 177.683 176.519 -0.024 0.000 1.661 13 W CA 0.413 57.790 57.345 0.053 0.000 1.821 13 W CB 0.033 29.593 29.460 0.167 0.000 1.427 13 W HN 0.516 nan 8.180 nan 0.000 0.755 14 D N -1.313 119.283 120.400 0.328 0.000 4.365 14 D HA -0.384 4.257 4.640 0.002 0.000 0.198 14 D C 1.643 178.017 176.300 0.123 0.000 0.997 14 D CA 2.096 56.199 54.000 0.172 0.000 2.182 14 D CB -1.513 39.349 40.800 0.102 0.000 1.147 14 D HN 0.426 nan 8.370 nan 0.000 0.409 15 K N 1.387 121.802 120.400 0.025 0.000 2.089 15 K HA -0.206 4.116 4.320 0.002 0.000 0.210 15 K C 1.947 178.608 176.600 0.102 0.000 1.048 15 K CA 1.662 57.944 56.287 -0.007 0.000 0.926 15 K CB -0.434 31.986 32.500 -0.132 0.000 0.714 15 K HN 0.329 nan 8.250 nan 0.000 0.448 16 Y N 1.012 121.396 120.300 0.139 0.000 2.387 16 Y HA -0.186 4.365 4.550 0.002 0.000 0.234 16 Y C 1.983 177.975 175.900 0.153 0.000 1.007 16 Y CA 1.277 59.481 58.100 0.174 0.000 1.012 16 Y CB -1.220 37.389 38.460 0.248 0.000 1.017 16 Y HN 0.333 nan 8.280 nan 0.000 0.486 17 D N -1.705 118.930 120.400 0.392 0.000 3.910 17 D HA -0.412 4.229 4.640 0.002 0.000 0.153 17 D C 0.961 177.351 176.300 0.150 0.000 0.802 17 D CA 2.615 56.746 54.000 0.217 0.000 1.009 17 D CB -0.955 39.946 40.800 0.167 0.000 0.453 17 D HN 0.508 nan 8.370 nan 0.000 0.422 18 D N -1.310 119.160 120.400 0.118 0.000 2.921 18 D HA -0.324 4.317 4.640 0.002 0.000 0.202 18 D C 0.853 177.183 176.300 0.050 0.000 1.082 18 D CA 2.314 56.367 54.000 0.088 0.000 1.014 18 D CB -0.344 40.525 40.800 0.115 0.000 1.120 18 D HN 0.468 nan 8.370 nan 0.000 0.416 19 K N -2.724 117.697 120.400 0.035 0.000 3.507 19 K HA -0.325 3.996 4.320 0.002 0.000 0.287 19 K C 1.404 177.985 176.600 -0.032 0.000 0.922 19 K CA 2.341 58.626 56.287 -0.004 0.000 1.216 19 K CB -1.590 30.910 32.500 0.000 0.000 1.428 19 K HN 0.578 nan 8.250 nan 0.000 0.453 20 Q N -0.044 119.749 119.800 -0.011 0.000 2.103 20 Q HA 0.240 4.581 4.340 0.002 0.000 0.193 20 Q C 1.905 177.867 176.000 -0.062 0.000 0.986 20 Q CA 0.809 56.598 55.803 -0.024 0.000 0.834 20 Q CB -0.126 28.623 28.738 0.018 0.000 0.915 20 Q HN 0.194 nan 8.270 nan 0.000 0.483 21 L N 1.379 122.600 121.223 -0.003 0.000 2.058 21 L HA -0.367 3.974 4.340 0.002 0.000 0.226 21 L C 2.492 179.188 176.870 -0.290 0.000 1.089 21 L CA 1.758 56.580 54.840 -0.030 0.000 0.799 21 L CB -0.618 41.535 42.059 0.157 0.000 0.900 21 L HN 0.244 nan 8.230 nan 0.000 0.442 22 K N -0.399 119.824 120.400 -0.294 0.000 1.977 22 K HA -0.281 4.041 4.320 0.002 0.000 0.218 22 K C 2.068 178.174 176.600 -0.822 0.000 1.051 22 K CA 2.066 57.944 56.287 -0.682 0.000 0.953 22 K CB -0.294 32.039 32.500 -0.278 0.000 0.727 22 K HN 0.162 nan 8.250 nan 0.000 0.445 23 E N 0.744 120.695 120.200 -0.415 0.000 2.147 23 E HA -0.173 4.178 4.350 0.002 0.000 0.199 23 E C 1.500 177.914 176.600 -0.309 0.000 1.005 23 E CA 1.080 57.289 56.400 -0.318 0.000 0.810 23 E CB 0.008 29.600 29.700 -0.180 0.000 0.736 23 E HN 0.058 nan 8.360 nan 0.000 0.460 24 V N 0.837 120.584 119.914 -0.277 0.000 3.488 24 V HA -0.119 4.003 4.120 0.002 0.000 0.273 24 V C 1.056 177.063 176.094 -0.145 0.000 1.209 24 V CA 1.631 63.839 62.300 -0.152 0.000 1.179 24 V CB -1.112 30.680 31.823 -0.052 0.000 0.842 24 V HN 0.491 nan 8.190 nan 0.000 0.515 25 F N -2.200 117.525 119.950 -0.375 0.000 2.532 25 F HA 0.497 5.025 4.527 0.002 0.000 0.372 25 F C 1.817 177.512 175.800 -0.176 0.000 0.806 25 F CA 0.231 58.028 58.000 -0.338 0.000 0.992 25 F CB -0.423 38.096 39.000 -0.803 0.000 0.990 25 F HN -0.116 nan 8.300 nan 0.000 0.632 26 A N 1.796 124.057 122.820 -0.932 0.000 1.927 26 A HA -0.092 4.229 4.320 0.002 0.000 0.220 26 A C 1.992 179.481 177.584 -0.157 0.000 1.185 26 A CA 2.699 54.455 52.037 -0.468 0.000 0.639 26 A CB -0.969 17.725 19.000 -0.510 0.000 0.820 26 A HN 0.570 nan 8.150 nan 0.000 0.451 27 L N -2.625 118.488 121.223 -0.184 0.000 2.749 27 L HA 0.218 4.560 4.340 0.002 0.000 0.242 27 L C 2.406 179.260 176.870 -0.028 0.000 1.103 27 L CA 0.274 55.036 54.840 -0.131 0.000 0.906 27 L CB -0.199 41.725 42.059 -0.226 0.000 1.228 27 L HN 0.431 nan 8.230 nan 0.000 0.517 28 G N 0.548 109.344 108.800 -0.006 0.000 2.910 28 G HA2 -0.256 3.705 3.960 0.002 0.000 0.206 28 G HA3 -0.256 3.705 3.960 0.002 0.000 0.206 28 G C 0.977 176.035 174.900 0.262 0.000 1.406 28 G CA 1.089 46.259 45.100 0.117 0.000 0.816 28 G HN 0.176 nan 8.290 nan 0.000 0.669 29 D N 0.021 120.603 120.400 0.303 0.000 2.117 29 D HA -0.057 4.585 4.640 0.002 0.000 0.198 29 D C 1.688 178.182 176.300 0.324 0.000 0.982 29 D CA 0.277 54.482 54.000 0.342 0.000 0.828 29 D CB -0.140 40.860 40.800 0.334 0.000 0.967 29 D HN 0.008 nan 8.370 nan 0.000 0.464 30 R N 0.357 121.031 120.500 0.290 0.000 3.152 30 R HA -0.009 4.333 4.340 0.002 0.000 0.209 30 R C -0.336 176.175 176.300 0.350 0.000 1.649 30 R CA 0.174 56.429 56.100 0.259 0.000 1.185 30 R CB -1.081 29.293 30.300 0.124 0.000 1.258 30 R HN 0.139 nan 8.270 nan 0.000 0.656 31 F N 1.499 121.610 119.950 0.269 0.000 1.717 31 F HA -0.005 4.524 4.527 0.002 0.000 0.259 31 F C 0.590 176.526 175.800 0.226 0.000 1.252 31 F CA 0.119 58.295 58.000 0.293 0.000 1.273 31 F CB -0.206 38.891 39.000 0.162 0.000 2.021 31 F HN 0.136 nan 8.300 nan 0.000 0.124 32 K N 1.510 122.067 120.400 0.260 0.000 1.969 32 K HA -0.108 4.213 4.320 0.002 0.000 0.216 32 K C 1.760 178.213 176.600 -0.245 0.000 1.048 32 K CA 2.181 58.522 56.287 0.090 0.000 0.948 32 K CB -1.086 31.656 32.500 0.404 0.000 0.726 32 K HN 0.522 nan 8.250 nan 0.000 0.442 33 N N -0.278 118.232 118.700 -0.317 0.000 2.013 33 N HA -0.224 4.518 4.740 0.002 0.000 0.195 33 N C 1.864 177.243 175.510 -0.219 0.000 1.051 33 N CA 1.449 54.154 53.050 -0.576 0.000 0.851 33 N CB -0.256 38.135 38.487 -0.160 0.000 1.044 33 N HN 0.125 nan 8.380 nan 0.000 0.422 34 F N 1.640 121.530 119.950 -0.101 0.000 2.167 34 F HA -0.216 4.312 4.527 0.002 0.000 0.301 34 F C 2.001 177.760 175.800 -0.069 0.000 1.066 34 F CA 1.394 59.381 58.000 -0.021 0.000 1.285 34 F CB -0.251 38.797 39.000 0.081 0.000 1.032 34 F HN 0.204 nan 8.300 nan 0.000 0.495 35 I N -1.689 118.698 120.570 -0.304 0.000 3.265 35 I HA -0.105 4.066 4.170 0.002 0.000 0.282 35 I C 2.398 178.332 176.117 -0.306 0.000 1.207 35 I CA 0.737 61.802 61.300 -0.391 0.000 1.449 35 I CB -0.220 37.581 38.000 -0.331 0.000 1.121 35 I HN 0.177 nan 8.210 nan 0.000 0.442 36 S N 2.307 117.808 115.700 -0.331 0.000 2.351 36 S HA -0.209 4.262 4.470 0.002 0.000 0.220 36 S C 1.481 175.951 174.600 -0.217 0.000 1.035 36 S CA 2.018 60.040 58.200 -0.296 0.000 1.031 36 S CB -0.500 62.396 63.200 -0.506 0.000 0.928 36 S HN 0.666 nan 8.310 nan 0.000 0.433 37 N N 0.556 119.122 118.700 -0.223 0.000 2.530 37 N HA 0.043 4.785 4.740 0.002 0.000 0.216 37 N C 0.685 176.112 175.510 -0.138 0.000 1.315 37 N CA 0.432 53.389 53.050 -0.154 0.000 0.858 37 N CB -0.851 37.551 38.487 -0.141 0.000 1.138 37 N HN 0.453 nan 8.380 nan 0.000 0.473 38 C N -0.714 118.494 119.300 -0.153 0.000 2.854 38 C HA 0.253 4.715 4.460 0.002 0.000 0.524 38 C C 1.610 176.563 174.990 -0.062 0.000 1.332 38 C CA -0.276 58.665 59.018 -0.127 0.000 2.553 38 C CB 0.318 27.930 27.740 -0.213 0.000 3.360 38 C HN 0.366 nan 8.230 nan 0.000 0.541 39 K N 1.693 122.048 120.400 -0.074 0.000 2.410 39 K HA 0.155 4.476 4.320 0.002 0.000 0.200 39 K C -0.540 176.056 176.600 -0.007 0.000 1.023 39 K CA 0.559 56.829 56.287 -0.028 0.000 1.149 39 K CB 0.200 32.670 32.500 -0.051 0.000 0.859 39 K HN 0.580 nan 8.250 nan 0.000 0.514 40 T N -0.527 114.013 114.554 -0.023 0.000 3.566 40 T HA 0.234 4.586 4.350 0.002 0.000 0.330 40 T C -0.153 174.526 174.700 -0.036 0.000 0.877 40 T CA -0.762 61.325 62.100 -0.021 0.000 1.030 40 T CB 1.110 69.947 68.868 -0.052 0.000 1.033 40 T HN 0.030 nan 8.240 nan 0.000 0.463 41 E N 1.024 121.192 120.200 -0.054 0.000 2.641 41 E HA 0.139 4.490 4.350 0.002 0.000 0.224 41 E C 0.593 177.180 176.600 -0.022 0.000 0.951 41 E CA -0.416 55.958 56.400 -0.043 0.000 1.102 41 E CB 1.134 30.717 29.700 -0.194 0.000 1.091 41 E HN 0.262 nan 8.360 nan 0.000 0.507 42 R N 1.832 122.304 120.500 -0.046 0.000 2.487 42 R HA 0.074 4.415 4.340 0.002 0.000 0.288 42 R C -0.808 175.489 176.300 -0.005 0.000 1.394 42 R CA -0.066 56.025 56.100 -0.015 0.000 1.155 42 R CB 0.138 30.435 30.300 -0.005 0.000 1.156 42 R HN -0.047 nan 8.270 nan 0.000 0.553 43 E N 0.825 121.021 120.200 -0.006 0.000 2.292 43 E HA -0.290 4.062 4.350 0.002 0.000 0.232 43 E C 0.795 177.381 176.600 -0.023 0.000 1.451 43 E CA 1.362 57.753 56.400 -0.015 0.000 0.705 43 E CB -1.956 27.735 29.700 -0.015 0.000 1.169 43 E HN 0.691 nan 8.360 nan 0.000 0.373 44 C N -3.346 115.942 119.300 -0.020 0.000 2.693 44 C HA 0.370 4.831 4.460 0.002 0.000 0.286 44 C C 1.993 176.955 174.990 -0.046 0.000 1.277 44 C CA -0.334 58.671 59.018 -0.022 0.000 1.705 44 C CB -0.933 26.809 27.740 0.003 0.000 1.879 44 C HN 0.328 nan 8.230 nan 0.000 0.607 45 V N 2.081 121.959 119.914 -0.059 0.000 2.453 45 V HA -0.227 3.894 4.120 0.002 0.000 0.252 45 V C 2.777 178.794 176.094 -0.128 0.000 1.068 45 V CA 2.768 65.011 62.300 -0.095 0.000 1.070 45 V CB -1.377 30.388 31.823 -0.096 0.000 0.664 45 V HN 0.681 nan 8.190 nan 0.000 0.461 46 T N -0.103 114.389 114.554 -0.103 0.000 2.607 46 T HA -0.258 4.094 4.350 0.002 0.000 0.267 46 T C 1.770 176.392 174.700 -0.130 0.000 1.049 46 T CA 2.089 64.119 62.100 -0.117 0.000 1.162 46 T CB -0.280 68.544 68.868 -0.074 0.000 0.863 46 T HN 0.652 nan 8.240 nan 0.000 0.424 47 E N 0.608 120.756 120.200 -0.088 0.000 2.013 47 E HA -0.128 4.224 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 0.941 57.297 56.400 -0.073 0.000 0.834 47 E CB -0.396 29.280 29.700 -0.039 0.000 0.770 47 E HN 0.170 nan 8.360 nan 0.000 0.459 48 L N 1.150 122.327 121.223 -0.076 0.000 2.081 48 L HA -0.210 4.131 4.340 0.002 0.000 0.212 48 L C 2.246 179.051 176.870 -0.108 0.000 1.080 48 L CA 1.588 56.386 54.840 -0.071 0.000 0.754 48 L CB -0.540 41.479 42.059 -0.066 0.000 0.893 48 L HN 0.274 nan 8.230 nan 0.000 0.433 49 I N -0.565 119.887 120.570 -0.198 0.000 2.286 49 I HA -0.300 3.871 4.170 0.002 0.000 0.245 49 I C 2.506 178.512 176.117 -0.186 0.000 1.104 49 I CA 0.874 61.971 61.300 -0.339 0.000 1.397 49 I CB -0.130 37.514 38.000 -0.593 0.000 1.072 49 I HN 0.238 nan 8.210 nan 0.000 0.417 50 K N 0.426 120.701 120.400 -0.209 0.000 2.148 50 K HA -0.153 4.169 4.320 0.002 0.000 0.204 50 K C 1.958 178.480 176.600 -0.130 0.000 1.050 50 K CA 1.556 57.673 56.287 -0.283 0.000 0.942 50 K CB 0.032 32.310 32.500 -0.370 0.000 0.724 50 K HN 0.180 nan 8.250 nan 0.000 0.446 51 T N 1.044 115.563 114.554 -0.059 0.000 2.746 51 T HA -0.043 4.308 4.350 0.002 0.000 0.267 51 T C 0.973 175.707 174.700 0.057 0.000 1.039 51 T CA 0.995 63.101 62.100 0.009 0.000 1.142 51 T CB -0.183 68.691 68.868 0.010 0.000 0.866 51 T HN 0.421 nan 8.240 nan 0.000 0.444 52 A N 0.751 123.616 122.820 0.075 0.000 2.256 52 A HA 0.355 4.677 4.320 0.002 0.000 0.276 52 A C 0.939 178.632 177.584 0.182 0.000 1.259 52 A CA -0.310 51.826 52.037 0.165 0.000 0.813 52 A CB -0.003 19.163 19.000 0.276 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 0.748 177.519 176.600 0.285 0.000 1.008 53 E CA 1.324 57.830 56.400 0.176 0.000 0.864 53 E CB -1.310 28.372 29.700 -0.030 0.000 1.439 53 E HN 0.672 nan 8.360 nan 0.000 0.445 54 K N 1.238 121.764 120.400 0.209 0.000 2.439 54 K HA 0.003 4.324 4.320 0.002 0.000 0.197 54 K C 0.769 177.482 176.600 0.189 0.000 1.041 54 K CA 1.117 57.521 56.287 0.194 0.000 0.970 54 K CB -0.083 32.499 32.500 0.137 0.000 0.773 54 K HN 0.164 nan 8.250 nan 0.000 0.479 55 S N -0.209 115.610 115.700 0.199 0.000 3.811 55 S HA 0.501 4.973 4.470 0.002 0.000 0.205 55 S C 0.576 175.269 174.600 0.156 0.000 1.445 55 S CA -0.194 58.097 58.200 0.152 0.000 1.097 55 S CB -0.628 62.649 63.200 0.129 0.000 1.350 55 S HN 0.509 nan 8.310 nan 0.000 0.471 56 G N 0.430 109.323 108.800 0.155 0.000 2.352 56 G HA2 0.178 4.140 3.960 0.002 0.000 0.324 56 G HA3 0.178 4.140 3.960 0.002 0.000 0.324 56 G C -0.915 174.107 174.900 0.204 0.000 1.249 56 G CA -0.587 44.537 45.100 0.040 0.000 1.053 56 G HN 0.797 nan 8.290 nan 0.000 0.492 57 Y N -1.776 118.584 120.300 0.100 0.000 2.526 57 Y HA 0.042 4.593 4.550 0.003 0.000 0.022 57 Y C 1.133 177.040 175.900 0.011 0.000 1.721 57 Y CA 1.823 60.003 58.100 0.133 0.000 1.405 57 Y CB -0.702 37.970 38.460 0.353 0.000 2.052 57 Y HN 1.511 nan 8.280 nan 0.000 0.257 58 R N 0.841 121.244 120.500 -0.162 0.000 4.750 58 R HA 0.066 4.408 4.340 0.002 0.000 0.036 58 R C 1.379 177.285 176.300 -0.656 0.000 0.797 58 R CA 0.954 56.767 56.100 -0.478 0.000 2.150 58 R CB -0.837 29.368 30.300 -0.159 0.000 1.192 58 R HN 0.770 nan 8.270 nan 0.000 0.453 59 N N 0.756 119.265 118.700 -0.320 0.000 2.209 59 N HA -0.411 4.331 4.740 0.002 0.000 0.153 59 N C 1.281 176.656 175.510 -0.224 0.000 0.326 59 N CA 3.232 56.137 53.050 -0.241 0.000 1.500 59 N CB -1.317 37.040 38.487 -0.216 0.000 1.300 59 N HN 0.494 nan 8.380 nan 0.000 0.409 60 I N 1.212 121.637 120.570 -0.243 0.000 4.792 60 I HA -0.447 3.724 4.170 0.002 0.000 0.050 60 I C 1.802 177.883 176.117 -0.060 0.000 0.633 60 I CA 3.538 64.775 61.300 -0.106 0.000 0.487 60 I CB -1.088 36.867 38.000 -0.074 0.000 0.488 60 I HN 0.758 nan 8.210 nan 0.000 0.159 61 E N -0.523 119.642 120.200 -0.058 0.000 2.290 61 E HA 0.103 4.454 4.350 0.002 0.000 0.199 61 E C 0.532 177.102 176.600 -0.050 0.000 0.912 61 E CA 0.702 57.080 56.400 -0.036 0.000 0.924 61 E CB -0.351 29.342 29.700 -0.013 0.000 0.901 61 E HN 0.686 nan 8.360 nan 0.000 0.487 62 D N 1.705 122.065 120.400 -0.065 0.000 2.662 62 D HA 0.068 4.710 4.640 0.002 0.000 0.228 62 D C -0.697 175.559 176.300 -0.073 0.000 1.090 62 D CA 0.308 54.271 54.000 -0.063 0.000 1.118 62 D CB -0.577 40.184 40.800 -0.066 0.000 1.129 62 D HN -0.005 nan 8.370 nan 0.000 0.472 63 I N 1.325 121.856 120.570 -0.065 0.000 2.371 63 I HA 0.174 4.345 4.170 0.002 0.000 0.282 63 I C 0.446 176.530 176.117 -0.056 0.000 1.031 63 I CA -0.036 61.222 61.300 -0.070 0.000 1.180 63 I CB 1.106 39.062 38.000 -0.072 0.000 1.336 63 I HN 0.218 nan 8.210 nan 0.000 0.467 64 L N 5.349 126.540 121.223 -0.054 0.000 3.298 64 L HA 0.467 4.808 4.340 0.002 0.000 0.296 64 L C 1.454 178.297 176.870 -0.045 0.000 1.237 64 L CA 0.266 55.080 54.840 -0.044 0.000 1.038 64 L CB 0.250 42.287 42.059 -0.038 0.000 1.423 64 L HN 0.749 nan 8.230 nan 0.000 0.605 65 A N 0.402 123.190 122.820 -0.054 0.000 1.693 65 A HA -0.308 4.014 4.320 0.002 0.000 0.227 65 A C 1.623 179.177 177.584 -0.050 0.000 0.457 65 A CA 2.102 54.107 52.037 -0.054 0.000 1.106 65 A CB -1.041 17.932 19.000 -0.046 0.000 1.453 65 A HN 0.275 nan 8.150 nan 0.000 0.714 66 K N 0.015 120.389 120.400 -0.043 0.000 2.358 66 K HA 0.301 4.622 4.320 0.002 0.000 0.200 66 K C 1.772 178.349 176.600 -0.038 0.000 1.030 66 K CA 0.914 57.178 56.287 -0.038 0.000 1.097 66 K CB -0.210 32.272 32.500 -0.032 0.000 0.862 66 K HN 0.729 nan 8.250 nan 0.000 0.534 67 G N 1.752 110.527 108.800 -0.042 0.000 2.475 67 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 67 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 67 G C 1.047 175.921 174.900 -0.043 0.000 1.125 67 G CA 0.817 45.892 45.100 -0.041 0.000 0.755 67 G HN 0.220 nan 8.290 nan 0.000 0.565 68 E N -0.481 119.689 120.200 -0.050 0.000 2.753 68 E HA 0.062 4.414 4.350 0.002 0.000 0.218 68 E C 0.434 177.003 176.600 -0.052 0.000 0.956 68 E CA 0.699 57.067 56.400 -0.053 0.000 1.244 68 E CB 0.029 29.689 29.700 -0.066 0.000 1.114 68 E HN 0.421 nan 8.360 nan 0.000 0.530 69 T N 0.315 114.840 114.554 -0.048 0.000 3.177 69 T HA -0.242 4.110 4.350 0.002 0.000 0.439 69 T C 0.310 174.980 174.700 -0.051 0.000 0.771 69 T CA -0.070 62.002 62.100 -0.045 0.000 2.254 69 T CB -1.590 67.255 68.868 -0.037 0.000 1.667 69 T HN 0.188 nan 8.240 nan 0.000 0.619 70 L N 1.550 122.738 121.223 -0.059 0.000 2.825 70 L HA 0.355 4.696 4.340 0.002 0.000 0.278 70 L C 0.429 177.269 176.870 -0.051 0.000 1.125 70 L CA 1.576 56.379 54.840 -0.063 0.000 1.023 70 L CB -0.483 41.530 42.059 -0.076 0.000 1.377 70 L HN 0.881 nan 8.230 nan 0.000 0.471 71 K N 2.299 122.671 120.400 -0.047 0.000 2.491 71 K HA 0.244 4.565 4.320 0.002 0.000 0.275 71 K C -0.965 175.612 176.600 -0.039 0.000 0.982 71 K CA -0.579 55.684 56.287 -0.040 0.000 0.794 71 K CB 0.654 33.133 32.500 -0.035 0.000 1.488 71 K HN 0.526 nan 8.250 nan 0.000 0.360 72 E N 0.491 120.670 120.200 -0.035 0.000 2.760 72 E HA 0.063 4.415 4.350 0.002 0.000 0.268 72 E C 0.513 177.090 176.600 -0.039 0.000 0.935 72 E CA 1.034 57.413 56.400 -0.035 0.000 0.960 72 E CB -0.374 29.308 29.700 -0.030 0.000 0.931 72 E HN 0.781 nan 8.360 nan 0.000 0.483 73 G N 2.631 111.407 108.800 -0.039 0.000 2.186 73 G HA2 -0.287 3.674 3.960 0.002 0.000 0.266 73 G HA3 -0.287 3.674 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 0.460 45.531 45.100 -0.048 0.000 0.670 73 G HN 0.740 nan 8.290 nan 0.000 0.533 74 D N 0.656 121.016 120.400 -0.067 0.000 2.264 74 D HA 0.486 5.128 4.640 0.002 0.000 0.249 74 D C 0.621 176.851 176.300 -0.117 0.000 1.070 74 D CA 0.327 54.271 54.000 -0.092 0.000 0.912 74 D CB 0.952 41.709 40.800 -0.072 0.000 1.193 74 D HN 0.637 nan 8.370 nan 0.000 0.427 75 K N -0.532 119.734 120.400 -0.223 0.000 2.541 75 K HA 0.584 4.906 4.320 0.002 0.000 0.250 75 K C -0.873 175.571 176.600 -0.260 0.000 0.950 75 K CA -0.910 55.144 56.287 -0.389 0.000 0.805 75 K CB 1.815 33.677 32.500 -1.065 0.000 1.166 75 K HN 0.201 nan 8.250 nan 0.000 0.430 76 V N -0.556 119.456 119.914 0.163 0.000 3.130 76 V HA 0.720 4.841 4.120 0.002 0.000 0.310 76 V C -1.388 175.026 176.094 0.533 0.000 1.158 76 V CA -0.988 61.460 62.300 0.247 0.000 1.029 76 V CB 1.268 33.086 31.823 -0.007 0.000 1.057 76 V HN 0.882 nan 8.190 nan 0.000 0.436 77 Y N 0.351 120.858 120.300 0.345 0.000 2.605 77 Y HA 1.001 5.552 4.550 0.003 0.000 0.343 77 Y C -0.446 175.566 175.900 0.186 0.000 1.036 77 Y CA -1.444 56.821 58.100 0.276 0.000 1.065 77 Y CB 1.715 40.277 38.460 0.169 0.000 1.288 77 Y HN 1.228 nan 8.280 nan 0.000 0.481 78 A N 2.914 126.034 122.820 0.499 0.000 2.375 78 A HA 0.447 4.768 4.320 0.002 0.000 0.295 78 A C -1.513 176.262 177.584 0.318 0.000 1.066 78 A CA -0.843 51.391 52.037 0.328 0.000 0.722 78 A CB 0.887 20.023 19.000 0.227 0.000 1.206 78 A HN 0.782 nan 8.150 nan 0.000 0.435 79 N N 1.997 120.869 118.700 0.285 0.000 2.455 79 N HA 0.116 4.858 4.740 0.002 0.000 0.280 79 N C -0.852 174.731 175.510 0.121 0.000 1.055 79 N CA -0.057 53.100 53.050 0.178 0.000 0.961 79 N CB 1.013 39.601 38.487 0.168 0.000 1.121 79 N HN 0.785 nan 8.380 nan 0.000 0.476 80 N N 2.651 121.406 118.700 0.091 0.000 2.699 80 N HA 0.097 4.839 4.740 0.002 0.000 0.232 80 N C -0.260 175.279 175.510 0.049 0.000 1.027 80 N CA -0.385 52.709 53.050 0.073 0.000 0.920 80 N CB 0.231 38.764 38.487 0.077 0.000 1.148 80 N HN 0.456 nan 8.380 nan 0.000 0.509 81 R N 2.949 123.475 120.500 0.044 0.000 3.484 81 R HA -0.235 4.106 4.340 0.002 0.000 0.260 81 R C 0.963 177.274 176.300 0.018 0.000 1.053 81 R CA 1.197 57.314 56.100 0.028 0.000 0.703 81 R CB -1.930 28.382 30.300 0.020 0.000 1.089 81 R HN 0.960 nan 8.270 nan 0.000 0.459 82 G N -1.513 107.301 108.800 0.022 0.000 2.257 82 G HA2 -0.425 3.536 3.960 0.002 0.000 0.267 82 G HA3 -0.425 3.536 3.960 0.002 0.000 0.267 82 G C 0.906 175.804 174.900 -0.003 0.000 0.984 82 G CA 0.677 45.781 45.100 0.007 0.000 0.626 82 G HN 0.414 nan 8.290 nan 0.000 0.540 83 K N 0.778 121.180 120.400 0.003 0.000 2.314 83 K HA 0.260 4.581 4.320 0.002 0.000 0.198 83 K C 1.361 177.966 176.600 0.007 0.000 1.045 83 K CA 1.065 57.350 56.287 -0.002 0.000 0.988 83 K CB 0.379 32.876 32.500 -0.004 0.000 0.783 83 K HN 0.697 nan 8.250 nan 0.000 0.484 84 G N 0.929 109.741 108.800 0.021 0.000 2.619 84 G HA2 0.582 4.544 3.960 0.002 0.000 0.296 84 G HA3 0.582 4.544 3.960 0.002 0.000 0.296 84 G C -1.878 173.046 174.900 0.040 0.000 1.334 84 G CA -0.438 44.681 45.100 0.032 0.000 0.934 84 G HN 0.026 nan 8.290 nan 0.000 0.476 85 L N 0.628 121.877 121.223 0.042 0.000 2.482 85 L HA 0.839 5.180 4.340 0.002 0.000 0.263 85 L C -1.485 175.439 176.870 0.089 0.000 0.957 85 L CA -0.907 53.966 54.840 0.056 0.000 0.836 85 L CB 2.007 44.057 42.059 -0.015 0.000 1.324 85 L HN 0.640 nan 8.230 nan 0.000 0.406 86 I N 4.830 125.495 120.570 0.158 0.000 2.534 86 I HA 0.548 4.719 4.170 0.002 0.000 0.288 86 I C -1.470 174.791 176.117 0.239 0.000 1.077 86 I CA -0.559 60.840 61.300 0.166 0.000 1.051 86 I CB 1.657 39.792 38.000 0.225 0.000 1.234 86 I HN 0.724 nan 8.210 nan 0.000 0.425 87 M N 7.031 126.705 119.600 0.124 0.000 2.436 87 M HA 0.506 4.988 4.480 0.002 0.000 0.331 87 M C -1.377 175.006 176.300 0.138 0.000 1.135 87 M CA -0.442 54.992 55.300 0.223 0.000 0.987 87 M CB 2.024 34.651 32.600 0.045 0.000 1.687 87 M HN 0.388 nan 8.290 nan 0.000 0.445 88 F N 2.014 122.143 119.950 0.298 0.000 2.575 88 F HA 0.762 5.290 4.527 0.003 0.000 0.330 88 F C -0.583 175.359 175.800 0.237 0.000 1.056 88 F CA -0.982 57.158 58.000 0.234 0.000 0.964 88 F CB 1.799 40.898 39.000 0.164 0.000 1.258 88 F HN 0.394 nan 8.300 nan 0.000 0.484 89 L N 3.025 124.443 121.223 0.325 0.000 2.666 89 L HA 0.500 4.841 4.340 0.002 0.000 0.258 89 L C -1.399 175.534 176.870 0.103 0.000 0.991 89 L CA -0.223 54.714 54.840 0.162 0.000 0.916 89 L CB 0.318 42.454 42.059 0.129 0.000 1.199 89 L HN 0.373 nan 8.230 nan 0.000 0.439 90 I N 3.248 123.860 120.570 0.069 0.000 2.752 90 I HA 0.524 4.695 4.170 0.002 0.000 0.287 90 I C 1.316 177.423 176.117 -0.017 0.000 1.188 90 I CA 1.018 62.330 61.300 0.021 0.000 1.427 90 I CB 0.629 38.628 38.000 -0.003 0.000 1.365 90 I HN 0.702 nan 8.210 nan 0.000 0.585 91 G N 3.936 112.709 108.800 -0.045 0.000 2.788 91 G HA2 0.456 4.417 3.960 0.002 0.000 0.293 91 G HA3 0.456 4.417 3.960 0.002 0.000 0.293 91 G C 0.319 175.184 174.900 -0.058 0.000 1.305 91 G CA -0.676 44.391 45.100 -0.054 0.000 1.005 91 G HN 0.547 nan 8.290 nan 0.000 0.496 92 K N -0.075 120.293 120.400 -0.053 0.000 1.988 92 K HA -0.099 4.222 4.320 0.002 0.000 0.221 92 K C 0.905 177.474 176.600 -0.052 0.000 1.053 92 K CA 1.400 57.660 56.287 -0.046 0.000 0.959 92 K CB -0.283 32.193 32.500 -0.041 0.000 0.728 92 K HN 0.561 nan 8.250 nan 0.000 0.447 93 E N 1.898 122.057 120.200 -0.068 0.000 2.461 93 E HA -0.026 4.325 4.350 0.002 0.000 0.263 93 E C -2.225 174.324 176.600 -0.086 0.000 1.143 93 E CA -1.161 55.193 56.400 -0.077 0.000 0.994 93 E CB -0.071 29.560 29.700 -0.114 0.000 0.973 93 E HN 0.190 nan 8.360 nan 0.000 0.457 94 P HA 0.016 nan 4.420 nan 0.000 0.276 94 P C 0.685 177.915 177.300 -0.117 0.000 1.244 94 P CA -0.404 62.684 63.100 -0.020 0.000 0.801 94 P CB 0.796 32.578 31.700 0.137 0.000 1.006 95 L N 1.739 122.895 121.223 -0.112 0.000 2.012 95 L HA -0.215 4.127 4.340 0.002 0.000 0.210 95 L C 2.655 179.430 176.870 -0.158 0.000 1.073 95 L CA 2.239 56.924 54.840 -0.258 0.000 0.748 95 L CB -2.506 39.510 42.059 -0.072 0.000 0.891 95 L HN 0.530 nan 8.230 nan 0.000 0.431 96 Y N 1.008 121.269 120.300 -0.065 0.000 2.348 96 Y HA -0.294 4.257 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 1.833 59.932 58.100 -0.001 0.000 1.263 96 Y CB -1.120 37.339 38.460 -0.001 0.000 0.974 96 Y HN 0.129 nan 8.280 nan 0.000 0.547 97 T N -0.065 114.110 114.554 -0.631 0.000 2.614 97 T HA 0.288 4.639 4.350 0.002 0.000 0.263 97 T C 1.014 175.525 174.700 -0.315 0.000 1.055 97 T CA 1.519 63.243 62.100 -0.627 0.000 1.162 97 T CB -0.885 67.731 68.868 -0.419 0.000 0.863 97 T HN 0.715 nan 8.240 nan 0.000 0.414 98 G N -0.648 107.987 108.800 -0.276 0.000 2.325 98 G HA2 0.481 4.442 3.960 0.002 0.000 0.295 98 G HA3 0.481 4.442 3.960 0.002 0.000 0.295 98 G C -2.110 172.637 174.900 -0.255 0.000 1.274 98 G CA -0.987 44.059 45.100 -0.090 0.000 0.857 98 G HN 0.168 nan 8.290 nan 0.000 0.499 99 F N -0.594 119.335 119.950 -0.036 0.000 2.664 99 F HA 0.735 5.264 4.527 0.003 0.000 0.317 99 F C -0.134 175.638 175.800 -0.046 0.000 1.108 99 F CA -0.932 57.053 58.000 -0.023 0.000 0.957 99 F CB 2.555 41.567 39.000 0.021 0.000 1.365 99 F HN 0.043 nan 8.300 nan 0.000 0.475 100 K N 2.903 123.399 120.400 0.161 0.000 2.592 100 K HA 0.474 4.795 4.320 0.002 0.000 0.212 100 K C -1.038 175.646 176.600 0.140 0.000 1.013 100 K CA -0.011 56.293 56.287 0.028 0.000 1.034 100 K CB 1.030 33.431 32.500 -0.165 0.000 1.292 100 K HN 0.510 nan 8.250 nan 0.000 0.521 101 I N 2.765 123.450 120.570 0.190 0.000 2.499 101 I HA 0.370 4.541 4.170 0.002 0.000 0.296 101 I C 0.153 176.324 176.117 0.089 0.000 0.992 101 I CA -0.870 60.498 61.300 0.114 0.000 1.297 101 I CB 0.975 39.006 38.000 0.051 0.000 1.410 101 I HN 0.159 nan 8.210 nan 0.000 0.507 102 L N 4.751 125.961 121.223 -0.021 0.000 2.376 102 L HA 0.625 4.966 4.340 0.002 0.000 0.275 102 L C 0.042 176.819 176.870 -0.154 0.000 0.987 102 L CA -0.397 54.354 54.840 -0.148 0.000 0.828 102 L CB 1.852 43.785 42.059 -0.210 0.000 1.249 102 L HN 0.727 nan 8.230 nan 0.000 0.409 103 G N 2.160 110.853 108.800 -0.180 0.000 2.481 103 G HA2 0.889 4.850 3.960 0.002 0.000 0.315 103 G HA3 0.889 4.850 3.960 0.002 0.000 0.315 103 G C -1.428 173.395 174.900 -0.129 0.000 1.231 103 G CA -0.424 44.590 45.100 -0.143 0.000 0.968 103 G HN 0.775 nan 8.290 nan 0.000 0.482 104 A N 0.736 123.503 122.820 -0.087 0.000 2.590 104 A HA 0.649 4.970 4.320 0.002 0.000 0.296 104 A C -0.977 176.583 177.584 -0.040 0.000 1.050 104 A CA -0.818 51.170 52.037 -0.082 0.000 0.697 104 A CB 0.659 19.596 19.000 -0.105 0.000 1.277 104 A HN 1.731 nan 8.150 nan 0.000 0.411 105 H N -0.265 118.781 119.070 -0.039 0.000 2.467 105 H HA 0.701 5.258 4.556 0.003 0.000 0.331 105 H C 0.509 175.824 175.328 -0.023 0.000 1.120 105 H CA -0.308 55.722 56.048 -0.030 0.000 1.270 105 H CB 0.644 30.390 29.762 -0.026 0.000 1.466 105 H HN 0.678 nan 8.280 nan 0.000 0.504 106 I N -1.182 119.423 120.570 0.057 0.000 3.968 106 I HA 0.148 4.319 4.170 0.002 0.000 0.328 106 I C -0.315 175.844 176.117 0.070 0.000 1.290 106 I CA -0.510 60.787 61.300 -0.004 0.000 1.163 106 I CB -0.084 37.902 38.000 -0.022 0.000 1.024 106 I HN 0.495 nan 8.210 nan 0.000 0.413 107 D N 1.639 122.164 120.400 0.209 0.000 2.329 107 D HA 0.392 5.033 4.640 0.002 0.000 0.246 107 D C -0.416 176.016 176.300 0.221 0.000 1.111 107 D CA -0.192 53.925 54.000 0.196 0.000 0.941 107 D CB 1.749 42.679 40.800 0.216 0.000 1.169 107 D HN 0.065 nan 8.370 nan 0.000 0.441 108 S N -0.065 115.733 115.700 0.164 0.000 2.541 108 S HA 0.466 4.938 4.470 0.002 0.000 0.271 108 S C -2.757 171.912 174.600 0.116 0.000 1.133 108 S CA -1.064 57.167 58.200 0.052 0.000 0.876 108 S CB 2.098 65.207 63.200 -0.152 0.000 1.105 108 S HN 0.465 nan 8.310 nan 0.000 0.470 109 P HA 0.265 nan 4.420 nan 0.000 0.265 109 P C -0.729 176.680 177.300 0.183 0.000 1.187 109 P CA 0.029 63.081 63.100 -0.079 0.000 0.766 109 P CB 0.219 31.715 31.700 -0.340 0.000 0.820 110 R N 1.279 121.816 120.500 0.062 0.000 2.789 110 R HA 0.565 4.906 4.340 0.002 0.000 0.279 110 R C -1.178 174.985 176.300 -0.228 0.000 1.010 110 R CA -0.986 55.055 56.100 -0.099 0.000 0.855 110 R CB -0.090 30.333 30.300 0.205 0.000 1.312 110 R HN 0.190 nan 8.270 nan 0.000 0.479 111 L N 0.636 121.698 121.223 -0.268 0.000 2.375 111 L HA 0.735 5.076 4.340 0.002 0.000 0.268 111 L C -0.871 175.984 176.870 -0.025 0.000 1.058 111 L CA -0.780 53.986 54.840 -0.123 0.000 0.803 111 L CB 1.392 43.397 42.059 -0.090 0.000 1.212 111 L HN 0.875 nan 8.230 nan 0.000 0.451 112 D N 0.889 121.291 120.400 0.003 0.000 2.726 112 D HA 0.248 4.890 4.640 0.002 0.000 0.203 112 D C -0.678 175.617 176.300 -0.009 0.000 1.297 112 D CA -0.621 53.368 54.000 -0.017 0.000 0.863 112 D CB 0.514 41.280 40.800 -0.056 0.000 1.669 112 D HN 0.295 nan 8.370 nan 0.000 0.561 113 L N 1.207 122.411 121.223 -0.033 0.000 2.667 113 L HA -0.071 4.271 4.340 0.002 0.000 0.296 113 L C 1.452 178.296 176.870 -0.044 0.000 1.252 113 L CA 0.363 55.170 54.840 -0.054 0.000 0.891 113 L CB -0.063 41.932 42.059 -0.107 0.000 1.141 113 L HN 0.291 nan 8.230 nan 0.000 0.501 114 K N 1.949 122.324 120.400 -0.041 0.000 2.462 114 K HA 0.051 4.373 4.320 0.002 0.000 0.257 114 K C 1.105 177.678 176.600 -0.046 0.000 1.062 114 K CA -0.645 55.619 56.287 -0.037 0.000 0.923 114 K CB 0.241 32.731 32.500 -0.017 0.000 1.210 114 K HN 0.546 nan 8.250 nan 0.000 0.502 115 Q N 0.662 120.442 119.800 -0.033 0.000 2.172 115 Q HA -0.054 4.287 4.340 0.002 0.000 0.200 115 Q C -0.073 175.936 176.000 0.015 0.000 0.964 115 Q CA 1.111 56.913 55.803 -0.002 0.000 0.855 115 Q CB 0.088 28.821 28.738 -0.008 0.000 0.918 115 Q HN 0.421 nan 8.270 nan 0.000 0.444 116 N N 0.468 119.153 118.700 -0.025 0.000 2.723 116 N HA 0.133 4.875 4.740 0.002 0.000 0.290 116 N C -2.048 173.409 175.510 -0.088 0.000 1.882 116 N CA -0.794 52.235 53.050 -0.034 0.000 0.851 116 N CB 1.258 39.746 38.487 0.002 0.000 1.234 116 N HN 0.094 nan 8.380 nan 0.000 0.491 117 P HA -0.099 nan 4.420 nan 0.000 0.217 117 P C 0.653 177.872 177.300 -0.135 0.000 1.150 117 P CA 0.385 63.366 63.100 -0.199 0.000 0.832 117 P CB 0.765 32.249 31.700 -0.359 0.000 0.787 118 L N 1.434 122.483 121.223 -0.291 0.000 2.361 118 L HA 0.236 4.578 4.340 0.002 0.000 0.278 118 L C -0.349 176.551 176.870 0.050 0.000 1.113 118 L CA -0.591 54.153 54.840 -0.159 0.000 0.849 118 L CB -0.761 41.199 42.059 -0.164 0.000 1.155 118 L HN 0.061 nan 8.230 nan 0.000 0.452 119 Y N 2.103 122.369 120.300 -0.057 0.000 2.638 119 Y HA 0.623 5.174 4.550 0.003 0.000 0.335 119 Y C -1.339 174.560 175.900 -0.003 0.000 1.155 119 Y CA -1.236 56.851 58.100 -0.022 0.000 1.046 119 Y CB 1.072 39.516 38.460 -0.027 0.000 1.303 119 Y HN 0.610 nan 8.280 nan 0.000 0.460 120 E N 2.327 122.571 120.200 0.073 0.000 2.185 120 E HA 0.204 4.556 4.350 0.002 0.000 0.261 120 E C -1.978 174.693 176.600 0.118 0.000 0.879 120 E CA -0.607 55.779 56.400 -0.022 0.000 0.756 120 E CB 1.179 30.889 29.700 0.016 0.000 1.152 120 E HN 0.764 nan 8.360 nan 0.000 0.416 121 D N 3.694 124.143 120.400 0.082 0.000 2.481 121 D HA 0.145 4.786 4.640 0.002 0.000 0.246 121 D C -1.105 175.238 176.300 0.072 0.000 1.109 121 D CA -0.199 53.892 54.000 0.152 0.000 0.845 121 D CB 1.231 42.206 40.800 0.292 0.000 1.160 121 D HN 0.525 nan 8.370 nan 0.000 0.534 122 T N 4.699 119.288 114.554 0.059 0.000 2.781 122 T HA -0.167 4.184 4.350 0.002 0.000 0.476 122 T C 0.340 175.055 174.700 0.026 0.000 0.785 122 T CA 0.822 62.945 62.100 0.039 0.000 2.497 122 T CB -0.750 68.141 68.868 0.038 0.000 1.663 122 T HN 0.760 nan 8.240 nan 0.000 0.547 123 D N -1.323 119.090 120.400 0.023 0.000 4.508 123 D HA -0.268 4.373 4.640 0.002 0.000 0.178 123 D C 1.109 177.412 176.300 0.005 0.000 0.644 123 D CA 1.820 55.830 54.000 0.016 0.000 1.244 123 D CB -1.321 39.488 40.800 0.014 0.000 0.727 123 D HN 0.857 nan 8.370 nan 0.000 0.495 124 L N 0.052 121.274 121.223 -0.002 0.000 2.517 124 L HA 0.367 4.708 4.340 0.002 0.000 0.294 124 L C 0.466 177.301 176.870 -0.059 0.000 1.264 124 L CA 0.280 55.109 54.840 -0.019 0.000 0.839 124 L CB -0.047 42.003 42.059 -0.015 0.000 1.098 124 L HN 0.420 nan 8.230 nan 0.000 0.525 125 A N 2.763 125.530 122.820 -0.088 0.000 2.304 125 A HA 0.750 5.071 4.320 0.002 0.000 0.314 125 A C -0.245 177.176 177.584 -0.271 0.000 1.187 125 A CA -0.714 51.210 52.037 -0.189 0.000 0.810 125 A CB 1.266 20.194 19.000 -0.121 0.000 1.183 125 A HN 0.751 nan 8.150 nan 0.000 0.487 126 M N 0.841 120.093 119.600 -0.582 0.000 2.278 126 M HA 0.663 5.144 4.480 0.002 0.000 0.227 126 M C -0.831 175.176 176.300 -0.489 0.000 1.138 126 M CA -0.553 54.434 55.300 -0.522 0.000 1.014 126 M CB 0.643 32.936 32.600 -0.513 0.000 1.289 126 M HN 0.501 nan 8.290 nan 0.000 0.567 127 L N 1.049 122.149 121.223 -0.206 0.000 2.555 127 L HA 0.344 4.685 4.340 0.002 0.000 0.264 127 L C -1.023 175.891 176.870 0.073 0.000 0.972 127 L CA -0.294 54.495 54.840 -0.086 0.000 0.876 127 L CB 1.378 43.355 42.059 -0.136 0.000 1.216 127 L HN 0.500 nan 8.230 nan 0.000 0.415 128 E N 1.870 122.176 120.200 0.175 0.000 2.437 128 E HA 0.332 4.684 4.350 0.002 0.000 0.263 128 E C 0.106 176.734 176.600 0.046 0.000 1.030 128 E CA 0.297 56.772 56.400 0.124 0.000 0.934 128 E CB 0.761 30.497 29.700 0.060 0.000 0.943 128 E HN 0.662 nan 8.360 nan 0.000 0.444 129 T N -0.900 113.692 114.554 0.063 0.000 2.716 129 T HA 0.449 4.801 4.350 0.002 0.000 0.286 129 T C -0.579 174.201 174.700 0.134 0.000 1.052 129 T CA -0.817 61.325 62.100 0.069 0.000 1.024 129 T CB 2.099 71.003 68.868 0.060 0.000 1.349 129 T HN 0.526 nan 8.240 nan 0.000 0.525 130 H N 1.017 120.100 119.070 0.022 0.000 3.225 130 H HA 0.194 4.752 4.556 0.003 0.000 0.338 130 H C -1.318 174.012 175.328 0.003 0.000 1.433 130 H CA -0.817 55.245 56.048 0.024 0.000 1.648 130 H CB 0.106 29.844 29.762 -0.039 0.000 2.064 130 H HN 0.818 nan 8.280 nan 0.000 0.587 131 Y N 3.413 123.682 120.300 -0.051 0.000 2.890 131 Y HA 0.231 4.783 4.550 0.003 0.000 0.341 131 Y C -1.122 174.823 175.900 0.076 0.000 1.269 131 Y CA -0.258 57.798 58.100 -0.073 0.000 1.517 131 Y CB 0.010 38.363 38.460 -0.178 0.000 1.314 131 Y HN 0.477 nan 8.280 nan 0.000 0.622 132 Y N 2.635 122.842 120.300 -0.155 0.000 2.442 132 Y HA 0.565 5.117 4.550 0.003 0.000 0.344 132 Y C 0.575 176.384 175.900 -0.152 0.000 0.976 132 Y CA -0.712 57.277 58.100 -0.186 0.000 1.040 132 Y CB 1.940 40.326 38.460 -0.124 0.000 1.228 132 Y HN 1.146 nan 8.280 nan 0.000 0.451 133 G N 2.336 110.602 108.800 -0.889 0.000 2.234 133 G HA2 0.025 3.987 3.960 0.002 0.000 0.235 133 G HA3 0.025 3.987 3.960 0.002 0.000 0.235 133 G C 0.701 175.374 174.900 -0.378 0.000 0.997 133 G CA 0.179 44.793 45.100 -0.810 0.000 0.623 133 G HN 2.179 nan 8.290 nan 0.000 0.514 134 G N -0.329 108.380 108.800 -0.152 0.000 2.734 134 G HA2 0.096 4.058 3.960 0.002 0.000 0.277 134 G HA3 0.096 4.058 3.960 0.002 0.000 0.277 134 G C 0.621 175.484 174.900 -0.062 0.000 1.099 134 G CA 0.373 45.482 45.100 0.015 0.000 1.218 134 G HN 1.912 nan 8.290 nan 0.000 0.554 135 I N -1.875 118.598 120.570 -0.162 0.000 3.428 135 I HA 0.370 4.542 4.170 0.002 0.000 0.286 135 I C 2.053 177.961 176.117 -0.347 0.000 1.287 135 I CA 0.299 61.469 61.300 -0.216 0.000 1.396 135 I CB -0.193 37.547 38.000 -0.433 0.000 1.062 135 I HN 0.258 nan 8.210 nan 0.000 0.471 136 K N 1.477 121.563 120.400 -0.523 0.000 4.460 136 K HA -0.307 4.014 4.320 0.002 0.000 0.286 136 K C 0.529 176.728 176.600 -0.668 0.000 0.773 136 K CA 2.348 58.285 56.287 -0.584 0.000 1.065 136 K CB -1.277 31.099 32.500 -0.206 0.000 1.517 136 K HN 0.574 nan 8.250 nan 0.000 0.679 137 K N 1.110 121.307 120.400 -0.337 0.000 2.228 137 K HA 0.034 4.356 4.320 0.002 0.000 0.284 137 K C -0.260 176.266 176.600 -0.123 0.000 1.088 137 K CA 0.005 56.207 56.287 -0.141 0.000 0.941 137 K CB -0.107 32.378 32.500 -0.025 0.000 1.158 137 K HN 0.223 nan 8.250 nan 0.000 0.438 138 Y N 1.269 121.554 120.300 -0.024 0.000 2.544 138 Y HA -0.040 4.510 4.550 0.001 0.000 0.356 138 Y C 0.547 176.525 175.900 0.130 0.000 1.173 138 Y CA -0.091 58.005 58.100 -0.006 0.000 1.318 138 Y CB -0.172 38.217 38.460 -0.118 0.000 1.207 138 Y HN 0.407 nan 8.280 nan 0.000 0.490 139 Q N -0.874 119.084 119.800 0.263 0.000 3.179 139 Q HA 0.032 4.374 4.340 0.002 0.000 0.328 139 Q C -0.214 175.931 176.000 0.242 0.000 1.336 139 Q CA 0.158 56.083 55.803 0.203 0.000 0.939 139 Q CB -0.621 28.188 28.738 0.118 0.000 1.658 139 Q HN 0.545 nan 8.270 nan 0.000 0.486 140 W N -0.490 120.852 121.300 0.069 0.000 2.991 140 W HA 0.193 4.854 4.660 0.002 0.000 0.391 140 W C 0.764 177.328 176.519 0.075 0.000 1.054 140 W CA -0.326 57.061 57.345 0.069 0.000 1.856 140 W CB 0.438 29.934 29.460 0.060 0.000 1.132 140 W HN 0.183 nan 8.180 nan 0.000 0.601 141 V N -2.194 117.862 119.914 0.237 0.000 4.510 141 V HA 0.006 4.128 4.120 0.002 0.000 0.153 141 V C 1.879 178.043 176.094 0.117 0.000 1.194 141 V CA 1.364 63.764 62.300 0.167 0.000 1.217 141 V CB -1.578 30.319 31.823 0.124 0.000 1.157 141 V HN 0.043 nan 8.190 nan 0.000 0.363 142 T N 2.125 116.730 114.554 0.085 0.000 2.850 142 T HA -0.250 4.101 4.350 0.002 0.000 0.232 142 T C 0.868 175.603 174.700 0.059 0.000 1.186 142 T CA 2.538 64.675 62.100 0.061 0.000 1.104 142 T CB -1.213 67.680 68.868 0.043 0.000 0.792 142 T HN 0.898 nan 8.240 nan 0.000 0.505 143 L N 1.769 123.026 121.223 0.056 0.000 2.506 143 L HA 0.308 4.650 4.340 0.002 0.000 0.281 143 L C -2.791 174.125 176.870 0.076 0.000 1.228 143 L CA -1.794 53.082 54.840 0.061 0.000 0.850 143 L CB -1.118 40.986 42.059 0.074 0.000 1.110 143 L HN -0.034 nan 8.230 nan 0.000 0.496 144 P HA 0.284 nan 4.420 nan 0.000 0.267 144 P C -0.726 176.636 177.300 0.103 0.000 1.205 144 P CA -0.036 63.118 63.100 0.089 0.000 0.765 144 P CB 0.763 32.510 31.700 0.078 0.000 0.828 145 L N 2.833 124.139 121.223 0.139 0.000 2.319 145 L HA 0.797 5.139 4.340 0.002 0.000 0.267 145 L C 0.224 177.238 176.870 0.241 0.000 1.011 145 L CA -0.781 54.153 54.840 0.156 0.000 0.818 145 L CB 1.423 43.601 42.059 0.198 0.000 1.316 145 L HN 0.336 nan 8.230 nan 0.000 0.432 146 A N 2.192 125.129 122.820 0.195 0.000 2.380 146 A HA 0.875 5.197 4.320 0.002 0.000 0.315 146 A C -0.883 176.837 177.584 0.226 0.000 1.101 146 A CA -0.489 51.705 52.037 0.262 0.000 0.771 146 A CB 0.976 20.122 19.000 0.245 0.000 1.287 146 A HN 0.567 nan 8.150 nan 0.000 0.436 147 I N 1.678 122.340 120.570 0.154 0.000 2.359 147 I HA 0.461 4.633 4.170 0.002 0.000 0.294 147 I C -0.018 176.138 176.117 0.064 0.000 0.987 147 I CA -0.307 61.023 61.300 0.050 0.000 1.225 147 I CB 1.320 39.220 38.000 -0.167 0.000 1.366 147 I HN 0.777 nan 8.210 nan 0.000 0.466 148 H N 2.704 121.748 119.070 -0.043 0.000 3.436 148 H HA 0.863 5.420 4.556 0.003 0.000 0.312 148 H C 0.409 175.708 175.328 -0.048 0.000 1.675 148 H CA 0.052 56.082 56.048 -0.031 0.000 1.361 148 H CB 1.029 30.776 29.762 -0.024 0.000 1.731 148 H HN 0.790 nan 8.280 nan 0.000 0.732 149 G N -0.961 107.905 108.800 0.110 0.000 2.548 149 G HA2 0.111 4.073 3.960 0.002 0.000 0.208 149 G HA3 0.111 4.073 3.960 0.002 0.000 0.208 149 G C -1.303 173.583 174.900 -0.024 0.000 1.308 149 G CA -0.263 44.848 45.100 0.019 0.000 0.924 149 G HN 0.964 nan 8.290 nan 0.000 0.540 150 V N -0.323 119.562 119.914 -0.049 0.000 3.087 150 V HA 0.788 4.909 4.120 0.002 0.000 0.306 150 V C -0.717 175.320 176.094 -0.096 0.000 1.187 150 V CA -0.798 61.459 62.300 -0.072 0.000 0.999 150 V CB 1.870 33.665 31.823 -0.046 0.000 1.049 150 V HN 1.072 nan 8.190 nan 0.000 0.431 151 I N 4.971 125.461 120.570 -0.134 0.000 2.509 151 I HA 0.579 4.751 4.170 0.002 0.000 0.293 151 I C -0.844 175.203 176.117 -0.118 0.000 1.020 151 I CA -1.068 60.139 61.300 -0.156 0.000 1.088 151 I CB 2.116 39.954 38.000 -0.271 0.000 1.267 151 I HN 0.325 nan 8.210 nan 0.000 0.430 152 V N 6.088 125.943 119.914 -0.098 0.000 2.357 152 V HA 0.312 4.434 4.120 0.002 0.000 0.284 152 V C 0.308 176.358 176.094 -0.073 0.000 1.018 152 V CA -0.996 61.262 62.300 -0.070 0.000 0.841 152 V CB 1.285 33.079 31.823 -0.049 0.000 0.991 152 V HN 0.601 nan 8.190 nan 0.000 0.437 153 K N 3.049 123.411 120.400 -0.062 0.000 2.230 153 K HA 0.122 4.443 4.320 0.002 0.000 0.253 153 K C 1.251 177.827 176.600 -0.041 0.000 1.008 153 K CA -0.225 56.029 56.287 -0.056 0.000 0.910 153 K CB 0.972 33.448 32.500 -0.040 0.000 0.994 153 K HN 0.536 nan 8.250 nan 0.000 0.495 154 K N 1.408 121.786 120.400 -0.035 0.000 2.147 154 K HA -0.186 4.136 4.320 0.002 0.000 0.205 154 K C 0.974 177.562 176.600 -0.019 0.000 1.049 154 K CA 2.064 58.336 56.287 -0.025 0.000 0.936 154 K CB 0.010 32.498 32.500 -0.020 0.000 0.722 154 K HN 0.596 nan 8.250 nan 0.000 0.446 155 D N -1.462 118.927 120.400 -0.018 0.000 2.348 155 D HA -0.041 4.601 4.640 0.002 0.000 0.216 155 D C 1.138 177.431 176.300 -0.013 0.000 0.970 155 D CA 1.130 55.122 54.000 -0.013 0.000 0.889 155 D CB 0.049 40.842 40.800 -0.011 0.000 0.912 155 D HN 0.401 nan 8.370 nan 0.000 0.524 156 G N -0.996 107.794 108.800 -0.017 0.000 2.184 156 G HA2 -0.222 3.739 3.960 0.002 0.000 0.206 156 G HA3 -0.222 3.739 3.960 0.002 0.000 0.206 156 G C 0.268 175.159 174.900 -0.015 0.000 0.995 156 G CA 0.083 45.174 45.100 -0.015 0.000 0.651 156 G HN 0.419 nan 8.290 nan 0.000 0.511 157 T N 1.637 116.181 114.554 -0.016 0.000 2.817 157 T HA 0.449 4.800 4.350 0.002 0.000 0.295 157 T C 0.768 175.457 174.700 -0.019 0.000 0.958 157 T CA 0.346 62.439 62.100 -0.013 0.000 1.157 157 T CB 1.081 69.944 68.868 -0.010 0.000 0.898 157 T HN 0.292 nan 8.240 nan 0.000 0.536 158 I N 4.653 125.215 120.570 -0.014 0.000 2.301 158 I HA 0.247 4.419 4.170 0.002 0.000 0.292 158 I C 0.402 176.512 176.117 -0.012 0.000 1.046 158 I CA -0.696 60.592 61.300 -0.019 0.000 1.282 158 I CB 0.835 38.827 38.000 -0.014 0.000 1.409 158 I HN 0.390 nan 8.210 nan 0.000 0.484 159 V N 4.600 124.498 119.914 -0.026 0.000 2.427 159 V HA 0.522 4.643 4.120 0.002 0.000 0.286 159 V C -0.206 175.875 176.094 -0.022 0.000 1.034 159 V CA -0.722 61.578 62.300 0.001 0.000 0.893 159 V CB 1.458 33.287 31.823 0.009 0.000 0.982 159 V HN 0.572 nan 8.190 nan 0.000 0.452 160 N N 3.497 122.213 118.700 0.027 0.000 2.455 160 N HA 0.568 5.310 4.740 0.002 0.000 0.280 160 N C -0.755 174.777 175.510 0.037 0.000 1.055 160 N CA -0.268 52.789 53.050 0.012 0.000 0.961 160 N CB 2.030 40.531 38.487 0.023 0.000 1.121 160 N HN 0.664 nan 8.380 nan 0.000 0.476 161 V N 1.138 121.027 119.914 -0.041 0.000 2.495 161 V HA 0.413 4.535 4.120 0.002 0.000 0.298 161 V C -0.182 175.864 176.094 -0.080 0.000 1.031 161 V CA -0.687 61.586 62.300 -0.046 0.000 0.871 161 V CB 1.746 33.451 31.823 -0.196 0.000 0.988 161 V HN 0.832 nan 8.190 nan 0.000 0.432 162 C N 5.962 125.219 119.300 -0.073 0.000 3.354 162 C HA 0.582 5.044 4.460 0.002 0.000 0.314 162 C C -0.782 174.133 174.990 -0.124 0.000 1.019 162 C CA -0.229 58.629 59.018 -0.267 0.000 1.293 162 C CB -0.375 27.208 27.740 -0.263 0.000 1.747 162 C HN 0.679 nan 8.230 nan 0.000 0.580 163 V N 4.227 124.112 119.914 -0.048 0.000 2.459 163 V HA 0.860 4.981 4.120 0.002 0.000 0.295 163 V C 1.122 177.314 176.094 0.164 0.000 1.029 163 V CA 0.855 63.221 62.300 0.110 0.000 0.874 163 V CB 1.421 33.402 31.823 0.263 0.000 0.985 163 V HN 1.212 nan 8.190 nan 0.000 0.438 164 G N 3.137 112.018 108.800 0.135 0.000 2.179 164 G HA2 -0.164 3.797 3.960 0.002 0.000 0.220 164 G HA3 -0.164 3.797 3.960 0.002 0.000 0.220 164 G C 0.548 175.504 174.900 0.093 0.000 0.990 164 G CA 0.218 45.396 45.100 0.131 0.000 0.646 164 G HN 0.584 nan 8.290 nan 0.000 0.517 165 E N 0.699 120.936 120.200 0.061 0.000 2.099 165 E HA 0.074 4.426 4.350 0.002 0.000 0.191 165 E C 0.697 177.322 176.600 0.043 0.000 0.962 165 E CA 0.238 56.675 56.400 0.061 0.000 0.826 165 E CB -0.060 29.667 29.700 0.046 0.000 0.788 165 E HN 0.542 nan 8.360 nan 0.000 0.461 166 D N 2.062 122.478 120.400 0.026 0.000 2.399 166 D HA -0.035 4.606 4.640 0.002 0.000 0.241 166 D C 0.489 176.802 176.300 0.021 0.000 1.133 166 D CA 0.143 54.155 54.000 0.020 0.000 0.890 166 D CB 0.774 41.581 40.800 0.012 0.000 1.201 166 D HN -0.024 nan 8.370 nan 0.000 0.432 167 D N 0.970 121.382 120.400 0.020 0.000 2.389 167 D HA -0.113 4.529 4.640 0.002 0.000 0.221 167 D C 0.724 177.029 176.300 0.007 0.000 0.974 167 D CA 0.782 54.792 54.000 0.017 0.000 0.923 167 D CB 0.265 41.076 40.800 0.018 0.000 0.892 167 D HN 0.316 nan 8.370 nan 0.000 0.518 168 N N 0.521 119.224 118.700 0.005 0.000 2.184 168 N HA -0.005 4.736 4.740 0.002 0.000 0.206 168 N C -0.173 175.333 175.510 -0.006 0.000 1.151 168 N CA -0.049 52.999 53.050 -0.003 0.000 0.878 168 N CB 1.064 39.550 38.487 -0.002 0.000 1.014 168 N HN 0.114 nan 8.380 nan 0.000 0.512 169 D N 2.192 122.592 120.400 0.001 0.000 2.264 169 D HA 0.219 4.860 4.640 0.002 0.000 0.249 169 D C -1.781 174.504 176.300 -0.025 0.000 1.070 169 D CA -0.967 53.035 54.000 0.004 0.000 0.912 169 D CB 1.473 42.291 40.800 0.031 0.000 1.193 169 D HN 0.100 nan 8.370 nan 0.000 0.427 170 P HA 0.121 nan 4.420 nan 0.000 0.274 170 P C -0.364 176.781 177.300 -0.258 0.000 1.256 170 P CA -0.396 62.599 63.100 -0.174 0.000 0.795 170 P CB 0.870 32.437 31.700 -0.223 0.000 1.038 171 V N -3.121 116.550 119.914 -0.406 0.000 3.164 171 V HA 0.756 4.877 4.120 0.002 0.000 0.313 171 V C -0.651 174.993 176.094 -0.749 0.000 1.188 171 V CA -0.811 61.281 62.300 -0.347 0.000 1.058 171 V CB 1.380 33.147 31.823 -0.095 0.000 1.110 171 V HN 0.390 nan 8.190 nan 0.000 0.453 172 F N -0.892 119.083 119.950 0.041 0.000 2.675 172 F HA 1.019 5.547 4.527 0.002 0.000 0.324 172 F C 0.597 176.428 175.800 0.051 0.000 1.106 172 F CA 0.014 58.039 58.000 0.041 0.000 0.970 172 F CB 2.204 41.231 39.000 0.044 0.000 1.385 172 F HN 1.093 nan 8.300 nan 0.000 0.489 173 G N -0.351 108.605 108.800 0.260 0.000 2.368 173 G HA2 0.493 4.454 3.960 0.002 0.000 0.293 173 G HA3 0.493 4.454 3.960 0.002 0.000 0.293 173 G C -2.555 172.437 174.900 0.152 0.000 1.467 173 G CA -0.733 44.474 45.100 0.179 0.000 0.804 173 G HN 0.496 nan 8.290 nan 0.000 0.535 174 V N 1.307 121.308 119.914 0.144 0.000 2.427 174 V HA 0.627 4.748 4.120 0.002 0.000 0.286 174 V C 0.923 177.075 176.094 0.097 0.000 1.034 174 V CA -0.150 62.224 62.300 0.124 0.000 0.893 174 V CB 1.180 33.090 31.823 0.145 0.000 0.982 174 V HN 1.157 nan 8.190 nan 0.000 0.452 175 S N 2.909 118.655 115.700 0.077 0.000 2.645 175 S HA 0.648 5.120 4.470 0.002 0.000 0.266 175 S C -0.695 173.937 174.600 0.053 0.000 1.258 175 S CA -0.547 57.689 58.200 0.060 0.000 0.990 175 S CB 1.675 64.905 63.200 0.050 0.000 0.967 175 S HN 0.819 nan 8.310 nan 0.000 0.556 176 D N -0.498 119.928 120.400 0.043 0.000 2.931 176 D HA 0.314 4.956 4.640 0.002 0.000 0.215 176 D C -0.349 175.967 176.300 0.027 0.000 1.297 176 D CA -0.609 53.412 54.000 0.035 0.000 0.892 176 D CB 0.830 41.654 40.800 0.039 0.000 1.642 176 D HN 0.666 nan 8.370 nan 0.000 0.560 177 I N 2.464 123.048 120.570 0.023 0.000 3.017 177 I HA -0.032 4.139 4.170 0.002 0.000 0.310 177 I C 1.048 177.175 176.117 0.017 0.000 1.220 177 I CA -0.109 61.205 61.300 0.023 0.000 1.450 177 I CB -0.190 37.821 38.000 0.019 0.000 1.317 177 I HN 0.341 nan 8.210 nan 0.000 0.570 178 L N 5.102 126.343 121.223 0.030 0.000 2.461 178 L HA 0.186 4.527 4.340 0.002 0.000 0.272 178 L C 1.499 178.346 176.870 -0.039 0.000 1.197 178 L CA -0.882 53.967 54.840 0.014 0.000 0.836 178 L CB 0.726 42.845 42.059 0.099 0.000 1.105 178 L HN 0.671 nan 8.230 nan 0.000 0.477 179 V N -0.853 118.972 119.914 -0.148 0.000 2.546 179 V HA -0.267 3.854 4.120 0.002 0.000 0.254 179 V C 2.250 178.250 176.094 -0.156 0.000 1.076 179 V CA 1.772 63.968 62.300 -0.174 0.000 1.087 179 V CB -1.486 30.192 31.823 -0.242 0.000 0.674 179 V HN 0.979 nan 8.190 nan 0.000 0.470 180 H N 0.348 119.424 119.070 0.009 0.000 2.422 180 H HA 0.002 4.560 4.556 0.002 0.000 0.298 180 H C 1.557 176.889 175.328 0.007 0.000 1.098 180 H CA 2.047 58.099 56.048 0.008 0.000 1.315 180 H CB 0.068 29.834 29.762 0.007 0.000 1.382 180 H HN 0.463 nan 8.280 nan 0.000 0.523 181 L N -0.504 120.783 121.223 0.107 0.000 3.069 181 L HA 0.305 4.646 4.340 0.002 0.000 0.271 181 L C 1.768 178.658 176.870 0.033 0.000 1.201 181 L CA 0.164 55.042 54.840 0.064 0.000 1.015 181 L CB 0.404 42.499 42.059 0.061 0.000 1.371 181 L HN 0.044 nan 8.230 nan 0.000 0.574 182 A N -1.280 121.550 122.820 0.017 0.000 2.259 182 A HA 0.030 4.351 4.320 0.002 0.000 0.208 182 A C 2.278 179.865 177.584 0.004 0.000 1.201 182 A CA 0.973 53.013 52.037 0.005 0.000 0.824 182 A CB -0.254 18.741 19.000 -0.008 0.000 0.838 182 A HN 0.293 nan 8.150 nan 0.000 0.485 183 S N 0.372 116.078 115.700 0.010 0.000 2.368 183 S HA -0.275 4.197 4.470 0.002 0.000 0.226 183 S C 1.814 176.418 174.600 0.007 0.000 1.044 183 S CA 2.088 60.294 58.200 0.010 0.000 1.062 183 S CB -0.288 62.922 63.200 0.016 0.000 0.931 183 S HN 0.704 nan 8.310 nan 0.000 0.440 184 E N 0.317 120.522 120.200 0.008 0.000 2.333 184 E HA -0.080 4.271 4.350 0.002 0.000 0.198 184 E C 1.105 177.706 176.600 0.002 0.000 1.007 184 E CA 0.387 56.790 56.400 0.005 0.000 0.845 184 E CB 0.021 29.725 29.700 0.005 0.000 0.766 184 E HN 0.610 nan 8.360 nan 0.000 0.507 185 Q N 1.129 120.930 119.800 0.001 0.000 2.835 185 Q HA 0.120 4.462 4.340 0.002 0.000 0.235 185 Q C 0.542 176.542 176.000 0.000 0.000 1.313 185 Q CA -0.213 55.589 55.803 -0.001 0.000 1.053 185 Q CB 0.170 28.907 28.738 -0.002 0.000 1.443 185 Q HN 0.395 nan 8.270 nan 0.000 0.576 186 L N -0.103 121.120 121.223 0.001 0.000 2.953 186 L HA 0.533 4.875 4.340 0.002 0.000 0.258 186 L C 0.267 177.139 176.870 0.003 0.000 1.100 186 L CA -0.421 54.421 54.840 0.003 0.000 0.971 186 L CB 0.223 42.284 42.059 0.004 0.000 1.474 186 L HN 0.194 nan 8.230 nan 0.000 0.540 187 E N 3.080 123.281 120.200 0.001 0.000 2.465 187 E HA 0.070 4.421 4.350 0.002 0.000 0.260 187 E C -0.504 176.096 176.600 0.001 0.000 0.980 187 E CA 0.285 56.685 56.400 0.000 0.000 0.927 187 E CB 0.272 29.971 29.700 -0.003 0.000 0.934 187 E HN 0.105 nan 8.360 nan 0.000 0.459 188 K N 3.489 123.891 120.400 0.004 0.000 5.135 188 K HA -0.276 4.046 4.320 0.002 0.000 0.556 188 K C 0.525 177.131 176.600 0.009 0.000 1.469 188 K CA 1.073 57.364 56.287 0.006 0.000 1.255 188 K CB -0.300 32.202 32.500 0.004 0.000 1.862 188 K HN 0.761 nan 8.250 nan 0.000 0.289 189 K N 2.318 122.726 120.400 0.013 0.000 2.209 189 K HA -0.115 4.206 4.320 0.002 0.000 0.204 189 K C 1.955 178.571 176.600 0.027 0.000 1.048 189 K CA 1.382 57.681 56.287 0.019 0.000 0.940 189 K CB -0.040 32.472 32.500 0.019 0.000 0.729 189 K HN 0.606 nan 8.250 nan 0.000 0.451 190 A N 0.283 123.116 122.820 0.022 0.000 1.985 190 A HA -0.156 4.166 4.320 0.002 0.000 0.223 190 A C 0.695 178.311 177.584 0.053 0.000 1.189 190 A CA 1.989 54.044 52.037 0.029 0.000 0.658 190 A CB -0.234 18.778 19.000 0.020 0.000 0.820 190 A HN 0.283 nan 8.150 nan 0.000 0.464 191 S N -3.048 112.671 115.700 0.032 0.000 2.354 191 S HA 0.375 4.846 4.470 0.002 0.000 0.306 191 S C -0.339 174.241 174.600 -0.034 0.000 0.900 191 S CA -0.353 57.853 58.200 0.010 0.000 0.921 191 S CB 0.981 64.180 63.200 -0.002 0.000 1.209 191 S HN 0.364 nan 8.310 nan 0.000 0.433 192 K N 2.069 122.445 120.400 -0.038 0.000 2.533 192 K HA 0.495 4.817 4.320 0.002 0.000 0.202 192 K C -1.043 175.518 176.600 -0.066 0.000 1.096 192 K CA 0.296 56.556 56.287 -0.045 0.000 1.056 192 K CB 1.049 33.538 32.500 -0.018 0.000 0.890 192 K HN 0.364 nan 8.250 nan 0.000 0.552 193 V N 1.855 121.702 119.914 -0.113 0.000 2.555 193 V HA 0.415 4.537 4.120 0.002 0.000 0.283 193 V C -0.338 175.507 176.094 -0.414 0.000 1.020 193 V CA -0.474 61.737 62.300 -0.148 0.000 0.883 193 V CB 1.463 33.266 31.823 -0.034 0.000 1.030 193 V HN 0.238 nan 8.190 nan 0.000 0.448 194 I N 1.656 121.942 120.570 -0.473 0.000 4.845 194 I HA 0.161 4.333 4.170 0.002 0.000 0.376 194 I C 1.400 177.223 176.117 -0.490 0.000 1.188 194 I CA 0.086 60.880 61.300 -0.844 0.000 1.390 194 I CB 0.464 38.023 38.000 -0.736 0.000 1.939 194 I HN 0.764 nan 8.210 nan 0.000 0.641 195 E N 1.706 121.747 120.200 -0.265 0.000 2.665 195 E HA -0.063 4.289 4.350 0.002 0.000 0.272 195 E C 0.456 176.988 176.600 -0.113 0.000 1.429 195 E CA 0.984 57.294 56.400 -0.149 0.000 1.219 195 E CB 0.210 29.857 29.700 -0.087 0.000 0.952 195 E HN 0.207 nan 8.360 nan 0.000 0.556 196 G N 0.183 108.948 108.800 -0.058 0.000 4.658 196 G HA2 0.106 4.067 3.960 0.002 0.000 0.279 196 G HA3 0.106 4.067 3.960 0.002 0.000 0.279 196 G C -0.605 174.303 174.900 0.015 0.000 0.997 196 G CA -0.353 44.737 45.100 -0.017 0.000 0.765 196 G HN 0.381 nan 8.290 nan 0.000 0.442 197 E N 1.432 121.645 120.200 0.022 0.000 4.170 197 E HA 0.205 4.556 4.350 0.002 0.000 0.215 197 E C -1.176 175.519 176.600 0.159 0.000 1.119 197 E CA -0.483 55.963 56.400 0.077 0.000 1.396 197 E CB 0.264 29.934 29.700 -0.049 0.000 1.182 197 E HN 0.470 nan 8.360 nan 0.000 0.438 198 D N -0.202 120.270 120.400 0.121 0.000 2.506 198 D HA 0.567 5.209 4.640 0.002 0.000 0.254 198 D C 0.239 176.598 176.300 0.099 0.000 1.089 198 D CA -1.307 52.756 54.000 0.105 0.000 1.050 198 D CB 0.937 41.782 40.800 0.075 0.000 1.221 198 D HN -0.044 nan 8.370 nan 0.000 0.589 199 L N 0.812 122.088 121.223 0.088 0.000 2.492 199 L HA -0.103 4.239 4.340 0.002 0.000 0.668 199 L C -1.440 175.464 176.870 0.058 0.000 1.022 199 L CA -0.278 54.615 54.840 0.090 0.000 1.371 199 L CB -1.748 40.362 42.059 0.085 0.000 2.041 199 L HN 0.809 nan 8.230 nan 0.000 0.953 200 N N 5.364 124.104 118.700 0.066 0.000 2.472 200 N HA 0.446 5.188 4.740 0.002 0.000 0.277 200 N C 1.133 176.723 175.510 0.134 0.000 1.081 200 N CA -0.214 52.855 53.050 0.033 0.000 0.973 200 N CB 1.065 39.558 38.487 0.010 0.000 1.105 200 N HN 0.795 nan 8.380 nan 0.000 0.470 201 I N -1.130 119.513 120.570 0.121 0.000 3.956 201 I HA 0.326 4.497 4.170 0.002 0.000 0.333 201 I C -0.117 176.107 176.117 0.179 0.000 1.302 201 I CA -0.399 61.075 61.300 0.290 0.000 1.122 201 I CB -0.207 37.930 38.000 0.229 0.000 1.013 201 I HN 0.484 nan 8.210 nan 0.000 0.405 202 L N -0.831 120.434 121.223 0.071 0.000 2.735 202 L HA 0.606 4.948 4.340 0.002 0.000 0.258 202 L C -1.669 175.208 176.870 0.011 0.000 0.920 202 L CA -0.731 54.132 54.840 0.038 0.000 0.958 202 L CB 1.371 43.458 42.059 0.047 0.000 1.499 202 L HN -0.031 nan 8.230 nan 0.000 0.441 203 I N 1.708 122.282 120.570 0.006 0.000 3.501 203 I HA 0.914 5.085 4.170 0.002 0.000 0.297 203 I C 1.654 177.775 176.117 0.005 0.000 1.199 203 I CA 1.071 62.372 61.300 0.002 0.000 0.987 203 I CB 1.730 39.730 38.000 -0.001 0.000 1.365 203 I HN 0.988 nan 8.210 nan 0.000 0.574 204 G N 1.044 109.847 108.800 0.006 0.000 3.318 204 G HA2 -0.399 3.563 3.960 0.002 0.000 0.519 204 G HA3 -0.399 3.563 3.960 0.002 0.000 0.519 204 G C 0.608 175.515 174.900 0.012 0.000 0.920 204 G CA 1.080 46.185 45.100 0.009 0.000 0.758 204 G HN 1.160 nan 8.290 nan 0.000 1.160 205 S N -0.566 115.140 115.700 0.010 0.000 3.348 205 S HA -0.227 4.245 4.470 0.002 0.000 0.366 205 S C 0.314 174.925 174.600 0.019 0.000 0.953 205 S CA 1.034 59.241 58.200 0.012 0.000 1.255 205 S CB -1.232 61.974 63.200 0.009 0.000 0.906 205 S HN 1.270 nan 8.310 nan 0.000 0.495 206 I N 1.143 121.726 120.570 0.022 0.000 2.330 206 I HA 0.612 4.783 4.170 0.002 0.000 0.289 206 I C -2.257 173.882 176.117 0.035 0.000 1.001 206 I CA -1.768 59.551 61.300 0.032 0.000 1.193 206 I CB 2.018 40.035 38.000 0.029 0.000 1.345 206 I HN 0.077 nan 8.210 nan 0.000 0.461 207 P HA 0.260 nan 4.420 nan 0.000 0.297 207 P C -1.557 175.779 177.300 0.061 0.000 1.136 207 P CA -0.376 62.764 63.100 0.068 0.000 0.704 207 P CB 1.289 33.056 31.700 0.112 0.000 1.779 208 L N 1.378 122.661 121.223 0.100 0.000 2.257 208 L HA 0.428 4.769 4.340 0.002 0.000 0.290 208 L C 0.350 177.277 176.870 0.094 0.000 1.044 208 L CA -0.031 54.845 54.840 0.061 0.000 0.810 208 L CB -0.333 41.707 42.059 -0.031 0.000 1.193 208 L HN 0.267 nan 8.230 nan 0.000 0.425 209 K N 2.585 123.017 120.400 0.053 0.000 3.185 209 K HA -0.266 4.056 4.320 0.002 0.000 0.298 209 K C 0.028 176.657 176.600 0.049 0.000 1.178 209 K CA 1.149 57.464 56.287 0.047 0.000 0.882 209 K CB -1.908 30.622 32.500 0.050 0.000 1.218 209 K HN 0.952 nan 8.250 nan 0.000 0.454 210 D N -1.738 118.697 120.400 0.058 0.000 2.701 210 D HA -0.177 4.465 4.640 0.002 0.000 0.235 210 D C 0.667 176.991 176.300 0.039 0.000 1.155 210 D CA 1.530 55.559 54.000 0.048 0.000 0.649 210 D CB -1.788 39.031 40.800 0.031 0.000 1.050 210 D HN 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.192 109.022 108.800 0.050 0.000 3.574 211 G HA2 0.195 4.156 3.960 0.002 0.000 0.262 211 G HA3 0.195 4.156 3.960 0.002 0.000 0.262 211 G C 0.721 175.615 174.900 -0.010 0.000 1.231 211 G CA -0.038 45.075 45.100 0.023 0.000 1.608 211 G HN 0.174 nan 8.290 nan 0.000 0.628 212 E N 0.446 120.643 120.200 -0.004 0.000 3.454 212 E HA -0.281 4.070 4.350 0.002 0.000 0.262 212 E C 0.343 176.914 176.600 -0.050 0.000 1.466 212 E CA 1.413 57.801 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 0.743 nan 8.360 nan 0.000 0.490 213 E N 0.495 120.659 120.200 -0.060 0.000 6.890 213 E HA -0.224 4.128 4.350 0.002 0.000 0.195 213 E C 0.419 176.993 176.600 -0.044 0.000 1.108 213 E CA 0.914 57.263 56.400 -0.085 0.000 1.547 213 E CB -0.363 29.215 29.700 -0.204 0.000 0.935 213 E HN 0.453 nan 8.360 nan 0.000 0.290 214 K N 1.952 122.339 120.400 -0.021 0.000 2.054 214 K HA -0.293 4.029 4.320 0.002 0.000 0.227 214 K C 0.780 177.389 176.600 0.015 0.000 1.019 214 K CA 2.551 58.839 56.287 0.000 0.000 0.978 214 K CB -0.365 32.139 32.500 0.005 0.000 0.782 214 K HN 0.632 nan 8.250 nan 0.000 0.454 215 Q N 1.276 121.088 119.800 0.021 0.000 3.107 215 Q HA 0.034 4.376 4.340 0.002 0.000 0.268 215 Q C 0.595 176.637 176.000 0.070 0.000 1.382 215 Q CA 0.091 55.922 55.803 0.046 0.000 0.927 215 Q CB 0.087 28.861 28.738 0.059 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.053 120.489 120.400 0.060 0.000 2.001 216 K HA -0.115 4.207 4.320 0.002 0.000 0.208 216 K C 1.830 178.489 176.600 0.100 0.000 1.048 216 K CA 1.056 57.397 56.287 0.090 0.000 0.932 216 K CB 0.095 32.630 32.500 0.059 0.000 0.715 216 K HN 0.205 nan 8.250 nan 0.000 0.437 217 V N 2.273 122.223 119.914 0.060 0.000 2.324 217 V HA -0.309 3.812 4.120 0.002 0.000 0.250 217 V C 2.405 178.526 176.094 0.046 0.000 1.060 217 V CA 1.851 64.176 62.300 0.042 0.000 1.042 217 V CB -0.466 31.368 31.823 0.019 0.000 0.650 217 V HN 0.370 nan 8.190 nan 0.000 0.450 218 K N -0.349 120.084 120.400 0.055 0.000 1.985 218 K HA -0.278 4.044 4.320 0.002 0.000 0.210 218 K C 2.321 178.979 176.600 0.097 0.000 1.047 218 K CA 2.088 58.410 56.287 0.058 0.000 0.932 218 K CB -0.390 32.149 32.500 0.065 0.000 0.716 218 K HN 0.558 nan 8.250 nan 0.000 0.439 219 H N 0.834 119.922 119.070 0.030 0.000 2.357 219 H HA -0.200 4.357 4.556 0.002 0.000 0.296 219 H C 1.898 177.248 175.328 0.036 0.000 1.108 219 H CA 2.472 58.541 56.048 0.035 0.000 1.273 219 H CB -0.477 29.302 29.762 0.028 0.000 1.367 219 H HN 0.417 nan 8.280 nan 0.000 0.498 220 N N -0.426 118.275 118.700 0.001 0.000 2.084 220 N HA -0.140 4.602 4.740 0.002 0.000 0.190 220 N C 1.929 177.413 175.510 -0.044 0.000 1.030 220 N CA 1.437 54.456 53.050 -0.051 0.000 0.849 220 N CB -0.442 38.053 38.487 0.012 0.000 1.012 220 N HN 0.392 nan 8.380 nan 0.000 0.423 221 I N -0.066 120.506 120.570 0.002 0.000 2.286 221 I HA -0.121 4.050 4.170 0.002 0.000 0.248 221 I C 2.119 178.259 176.117 0.038 0.000 1.115 221 I CA 0.977 62.296 61.300 0.031 0.000 1.392 221 I CB -0.424 37.606 38.000 0.050 0.000 1.065 221 I HN 0.282 nan 8.210 nan 0.000 0.418 222 M N 0.539 120.153 119.600 0.023 0.000 2.117 222 M HA -0.228 4.253 4.480 0.002 0.000 0.262 222 M C 2.199 178.493 176.300 -0.011 0.000 1.065 222 M CA 1.773 57.098 55.300 0.042 0.000 1.114 222 M CB -0.745 31.883 32.600 0.047 0.000 1.361 222 M HN 0.147 nan 8.290 nan 0.000 0.408 223 K N 0.298 120.639 120.400 -0.098 0.000 2.057 223 K HA -0.146 4.175 4.320 0.002 0.000 0.207 223 K C 1.886 178.464 176.600 -0.038 0.000 1.049 223 K CA 1.802 58.026 56.287 -0.105 0.000 0.931 223 K CB -0.636 31.750 32.500 -0.190 0.000 0.714 223 K HN 0.500 nan 8.250 nan 0.000 0.440 224 I N 1.022 121.582 120.570 -0.016 0.000 2.226 224 I HA -0.266 3.906 4.170 0.002 0.000 0.245 224 I C 2.283 178.428 176.117 0.046 0.000 1.100 224 I CA 0.612 61.919 61.300 0.011 0.000 1.374 224 I CB -0.146 37.871 38.000 0.029 0.000 1.057 224 I HN 0.084 nan 8.210 nan 0.000 0.413 225 L N 0.857 122.130 121.223 0.084 0.000 2.376 225 L HA -0.144 4.197 4.340 0.002 0.000 0.219 225 L C 1.994 178.951 176.870 0.145 0.000 1.133 225 L CA 1.445 56.382 54.840 0.162 0.000 0.816 225 L CB -0.766 41.393 42.059 0.167 0.000 0.933 225 L HN 0.261 nan 8.230 nan 0.000 0.449 226 N N -0.628 118.108 118.700 0.059 0.000 2.290 226 N HA -0.142 4.600 4.740 0.002 0.000 0.179 226 N C 1.704 177.223 175.510 0.014 0.000 1.016 226 N CA 1.096 54.166 53.050 0.033 0.000 0.871 226 N CB 0.120 38.606 38.487 -0.000 0.000 0.987 226 N HN 0.328 nan 8.380 nan 0.000 0.431 227 E N 0.088 120.282 120.200 -0.010 0.000 2.038 227 E HA -0.124 4.227 4.350 0.002 0.000 0.195 227 E C 0.166 176.717 176.600 -0.082 0.000 1.000 227 E CA 1.035 57.412 56.400 -0.039 0.000 0.803 227 E CB -0.001 29.674 29.700 -0.041 0.000 0.750 227 E HN 0.384 nan 8.360 nan 0.000 0.448 228 K N -0.012 120.305 120.400 -0.139 0.000 2.168 228 K HA 0.196 4.517 4.320 0.002 0.000 0.258 228 K C -0.352 176.064 176.600 -0.305 0.000 1.010 228 K CA -0.236 55.819 56.287 -0.387 0.000 0.929 228 K CB 0.571 32.672 32.500 -0.666 0.000 0.998 228 K HN 0.038 nan 8.250 nan 0.000 0.479 229 Y N -0.256 120.024 120.300 -0.033 0.000 2.904 229 Y HA -0.439 4.112 4.550 0.003 0.000 0.466 229 Y C 0.691 176.562 175.900 -0.049 0.000 1.202 229 Y CA 1.065 59.137 58.100 -0.047 0.000 2.492 229 Y CB -0.765 37.657 38.460 -0.064 0.000 1.237 229 Y HN 0.771 nan 8.280 nan 0.000 0.633 230 D N -0.276 120.212 120.400 0.147 0.000 4.356 230 D HA 0.182 4.823 4.640 0.002 0.000 0.212 230 D C -0.867 175.432 176.300 -0.001 0.000 1.367 230 D CA 0.513 54.539 54.000 0.043 0.000 0.791 230 D CB -0.848 39.966 40.800 0.023 0.000 1.503 230 D HN 0.609 nan 8.370 nan 0.000 0.800 231 I N -1.366 119.188 120.570 -0.026 0.000 3.078 231 I HA 0.767 4.938 4.170 0.002 0.000 0.318 231 I C 0.518 176.574 176.117 -0.102 0.000 1.016 231 I CA -0.579 60.647 61.300 -0.124 0.000 1.130 231 I CB 1.568 39.396 38.000 -0.286 0.000 1.397 231 I HN 0.036 nan 8.210 nan 0.000 0.570 232 S N -0.169 115.452 115.700 -0.131 0.000 2.745 232 S HA 0.339 4.810 4.470 0.002 0.000 0.306 232 S C 0.545 175.112 174.600 -0.055 0.000 1.137 232 S CA -0.694 57.472 58.200 -0.057 0.000 0.900 232 S CB 1.639 64.825 63.200 -0.024 0.000 1.176 232 S HN 0.777 nan 8.310 nan 0.000 0.520 233 E N 0.449 120.687 120.200 0.063 0.000 2.160 233 E HA -0.142 4.209 4.350 0.002 0.000 0.195 233 E C 1.001 177.727 176.600 0.210 0.000 0.991 233 E CA 0.956 57.476 56.400 0.199 0.000 0.810 233 E CB -0.008 29.797 29.700 0.175 0.000 0.742 233 E HN 0.719 nan 8.360 nan 0.000 0.466 234 E N -0.500 119.747 120.200 0.077 0.000 4.471 234 E HA -0.114 4.237 4.350 0.002 0.000 0.438 234 E C 0.307 176.887 176.600 -0.033 0.000 1.497 234 E CA 0.415 56.849 56.400 0.056 0.000 2.657 234 E CB 0.407 30.119 29.700 0.021 0.000 1.488 234 E HN -0.061 nan 8.360 nan 0.000 0.743 235 D N -1.701 118.665 120.400 -0.056 0.000 3.177 235 D HA -0.273 4.369 4.640 0.002 0.000 0.179 235 D C 1.137 177.358 176.300 -0.133 0.000 1.613 235 D CA 1.990 55.906 54.000 -0.140 0.000 2.105 235 D CB -1.514 39.130 40.800 -0.260 0.000 1.351 235 D HN 0.414 nan 8.370 nan 0.000 0.417 236 F N 0.973 120.899 119.950 -0.041 0.000 2.216 236 F HA -0.155 4.374 4.527 0.003 0.000 0.300 236 F C 2.597 178.370 175.800 -0.045 0.000 1.085 236 F CA 1.060 59.031 58.000 -0.049 0.000 1.326 236 F CB -0.046 38.932 39.000 -0.037 0.000 1.027 236 F HN -0.001 nan 8.300 nan 0.000 0.497 237 V N -0.642 119.354 119.914 0.138 0.000 2.392 237 V HA -0.272 3.850 4.120 0.002 0.000 0.249 237 V C 1.609 177.718 176.094 0.025 0.000 1.059 237 V CA 2.025 64.363 62.300 0.064 0.000 1.051 237 V CB -0.848 30.999 31.823 0.039 0.000 0.658 237 V HN 0.433 nan 8.190 nan 0.000 0.455 238 S N -0.806 114.897 115.700 0.004 0.000 2.481 238 S HA 0.721 5.193 4.470 0.002 0.000 0.243 238 S C -0.037 174.544 174.600 -0.033 0.000 1.152 238 S CA 0.049 58.237 58.200 -0.020 0.000 1.168 238 S CB 0.407 63.589 63.200 -0.030 0.000 0.835 238 S HN 0.503 nan 8.310 nan 0.000 0.474 239 A N 0.826 123.641 122.820 -0.009 0.000 2.312 239 A HA 0.871 5.192 4.320 0.002 0.000 0.310 239 A C -0.474 177.101 177.584 -0.016 0.000 1.139 239 A CA -0.728 51.299 52.037 -0.017 0.000 0.886 239 A CB 1.040 20.065 19.000 0.042 0.000 1.350 239 A HN 0.361 nan 8.150 nan 0.000 0.479 240 E N 0.583 120.767 120.200 -0.026 0.000 2.593 240 E HA 0.452 4.803 4.350 0.002 0.000 0.232 240 E C -1.121 175.458 176.600 -0.035 0.000 1.026 240 E CA -0.614 55.762 56.400 -0.040 0.000 0.772 240 E CB -0.068 29.602 29.700 -0.051 0.000 1.310 240 E HN 0.532 nan 8.360 nan 0.000 0.413 241 L N 1.417 122.621 121.223 -0.033 0.000 2.653 241 L HA 0.266 4.607 4.340 0.002 0.000 0.288 241 L C -0.094 176.748 176.870 -0.047 0.000 1.243 241 L CA 0.701 55.519 54.840 -0.036 0.000 0.906 241 L CB 0.031 42.061 42.059 -0.048 0.000 1.154 241 L HN 0.294 nan 8.230 nan 0.000 0.498 242 E N 3.872 124.056 120.200 -0.028 0.000 2.640 242 E HA 0.370 4.722 4.350 0.002 0.000 0.360 242 E C -1.413 175.196 176.600 0.014 0.000 1.014 242 E CA -0.288 56.106 56.400 -0.009 0.000 0.757 242 E CB 1.253 30.967 29.700 0.022 0.000 1.565 242 E HN 0.551 nan 8.360 nan 0.000 0.381 243 I N 2.093 122.669 120.570 0.010 0.000 2.339 243 I HA 0.396 4.568 4.170 0.002 0.000 0.290 243 I C -0.143 176.013 176.117 0.066 0.000 0.994 243 I CA -0.802 60.525 61.300 0.045 0.000 1.191 243 I CB 1.702 39.740 38.000 0.063 0.000 1.343 243 I HN 0.098 nan 8.210 nan 0.000 0.458 244 V N 7.915 127.818 119.914 -0.017 0.000 3.049 244 V HA 0.552 4.674 4.120 0.002 0.000 0.309 244 V C -2.332 173.578 176.094 -0.306 0.000 1.148 244 V CA -1.764 60.369 62.300 -0.278 0.000 0.990 244 V CB 2.958 34.415 31.823 -0.609 0.000 1.039 244 V HN 0.544 nan 8.190 nan 0.000 0.430 245 P HA 0.185 nan 4.420 nan 0.000 0.268 245 P C -0.738 176.413 177.300 -0.248 0.000 1.205 245 P CA 0.175 63.029 63.100 -0.410 0.000 0.771 245 P CB 0.811 32.086 31.700 -0.708 0.000 0.858 246 A N 2.511 125.326 122.820 -0.009 0.000 2.302 246 A HA 0.735 5.056 4.320 0.002 0.000 0.285 246 A C 0.613 178.308 177.584 0.186 0.000 1.105 246 A CA 0.214 52.299 52.037 0.080 0.000 0.816 246 A CB -0.114 18.955 19.000 0.116 0.000 1.067 246 A HN 0.883 nan 8.150 nan 0.000 0.489 247 G N 0.590 109.490 108.800 0.167 0.000 2.640 247 G HA2 0.082 4.043 3.960 0.002 0.000 0.686 247 G HA3 0.082 4.043 3.960 0.002 0.000 0.686 247 G C -0.817 174.215 174.900 0.220 0.000 1.229 247 G CA -0.571 44.676 45.100 0.245 0.000 0.796 247 G HN 0.874 nan 8.290 nan 0.000 0.654 248 K N 0.737 121.233 120.400 0.160 0.000 2.126 248 K HA 0.690 5.011 4.320 0.002 0.000 0.257 248 K C 0.955 177.642 176.600 0.146 0.000 1.007 248 K CA 0.058 56.377 56.287 0.053 0.000 0.928 248 K CB 1.139 33.622 32.500 -0.028 0.000 1.013 248 K HN 1.198 nan 8.250 nan 0.000 0.473 249 A N 2.250 125.060 122.820 -0.016 0.000 2.425 249 A HA 0.187 4.509 4.320 0.002 0.000 0.242 249 A C -0.036 177.708 177.584 0.265 0.000 1.077 249 A CA 0.041 52.161 52.037 0.138 0.000 0.781 249 A CB 0.302 19.281 19.000 -0.034 0.000 1.020 249 A HN 0.599 nan 8.150 nan 0.000 0.494 250 R N 0.180 120.995 120.500 0.524 0.000 2.905 250 R HA 0.346 4.687 4.340 0.002 0.000 0.260 250 R C -1.482 175.093 176.300 0.458 0.000 1.086 250 R CA -0.932 55.526 56.100 0.597 0.000 0.978 250 R CB 0.873 31.341 30.300 0.279 0.000 1.215 250 R HN 0.755 nan 8.270 nan 0.000 0.480 251 D N 1.275 121.793 120.400 0.197 0.000 2.348 251 D HA 0.113 4.754 4.640 0.002 0.000 0.253 251 D C -0.828 175.539 176.300 0.112 0.000 1.161 251 D CA 0.392 54.432 54.000 0.066 0.000 0.876 251 D CB 0.518 41.281 40.800 -0.062 0.000 1.160 251 D HN 0.234 nan 8.370 nan 0.000 0.459 252 Y N 1.410 121.736 120.300 0.043 0.000 2.341 252 Y HA 0.450 5.001 4.550 0.002 0.000 0.337 252 Y C 0.468 176.363 175.900 -0.007 0.000 1.014 252 Y CA 0.201 58.309 58.100 0.014 0.000 1.111 252 Y CB 1.216 39.708 38.460 0.053 0.000 1.194 252 Y HN 0.606 nan 8.280 nan 0.000 0.462 253 G N 4.179 112.597 108.800 -0.637 0.000 2.697 253 G HA2 -0.240 3.722 3.960 0.002 0.000 0.686 253 G HA3 -0.240 3.722 3.960 0.002 0.000 0.686 253 G C -0.390 174.374 174.900 -0.227 0.000 1.179 253 G CA -0.546 44.318 45.100 -0.393 0.000 0.765 253 G HN 0.576 nan 8.290 nan 0.000 0.649 254 F N 0.848 120.700 119.950 -0.163 0.000 2.333 254 F HA 0.043 4.571 4.527 0.002 0.000 0.300 254 F C 2.350 178.087 175.800 -0.105 0.000 1.083 254 F CA 2.009 59.936 58.000 -0.122 0.000 1.395 254 F CB 0.150 39.088 39.000 -0.103 0.000 1.056 254 F HN 0.586 nan 8.300 nan 0.000 0.529 255 D N -1.492 118.955 120.400 0.078 0.000 2.402 255 D HA 0.054 4.696 4.640 0.002 0.000 0.216 255 D C 0.524 176.802 176.300 -0.036 0.000 1.128 255 D CA -0.223 53.769 54.000 -0.012 0.000 0.833 255 D CB -0.540 40.209 40.800 -0.085 0.000 0.971 255 D HN 0.093 nan 8.370 nan 0.000 0.503 256 R N 0.108 120.601 120.500 -0.011 0.000 3.502 256 R HA -0.195 4.146 4.340 0.002 0.000 0.266 256 R C 0.783 177.123 176.300 0.066 0.000 1.077 256 R CA 0.899 57.002 56.100 0.005 0.000 0.718 256 R CB -2.431 27.855 30.300 -0.024 0.000 1.120 256 R HN 0.479 nan 8.270 nan 0.000 0.457 257 S N -1.469 114.278 115.700 0.079 0.000 2.501 257 S HA 0.092 4.564 4.470 0.002 0.000 0.220 257 S C 0.890 175.697 174.600 0.346 0.000 0.997 257 S CA 0.167 58.480 58.200 0.189 0.000 0.919 257 S CB 0.329 63.527 63.200 -0.003 0.000 0.778 257 S HN 0.270 nan 8.310 nan 0.000 0.523 258 M N 0.787 120.557 119.600 0.284 0.000 2.821 258 M HA 0.625 5.106 4.480 0.002 0.000 0.304 258 M C -1.433 175.040 176.300 0.288 0.000 1.233 258 M CA -0.797 54.686 55.300 0.304 0.000 0.851 258 M CB 2.414 35.211 32.600 0.328 0.000 1.723 258 M HN -0.134 nan 8.290 nan 0.000 0.493 259 V N 1.201 121.270 119.914 0.258 0.000 2.577 259 V HA 0.516 4.638 4.120 0.002 0.000 0.303 259 V C -0.990 175.244 176.094 0.233 0.000 1.042 259 V CA -0.611 61.855 62.300 0.278 0.000 0.872 259 V CB 1.802 33.793 31.823 0.280 0.000 0.998 259 V HN 0.880 nan 8.190 nan 0.000 0.423 260 M N 4.023 123.802 119.600 0.299 0.000 2.205 260 M HA 0.816 5.298 4.480 0.002 0.000 0.344 260 M C -0.012 176.544 176.300 0.426 0.000 1.085 260 M CA 0.099 55.567 55.300 0.279 0.000 1.001 260 M CB 1.398 34.170 32.600 0.287 0.000 1.626 260 M HN 0.920 nan 8.290 nan 0.000 0.442 261 G N 2.873 111.891 108.800 0.363 0.000 2.547 261 G HA2 0.266 4.227 3.960 0.002 0.000 0.291 261 G HA3 0.266 4.227 3.960 0.002 0.000 0.291 261 G C -2.640 172.225 174.900 -0.058 0.000 1.471 261 G CA -0.715 44.516 45.100 0.218 0.000 0.798 261 G HN 0.709 nan 8.290 nan 0.000 0.504 262 Y N 0.534 120.572 120.300 -0.436 0.000 2.301 262 Y HA 0.454 5.005 4.550 0.002 0.000 0.328 262 Y C 1.399 177.171 175.900 -0.214 0.000 1.242 262 Y CA 1.405 59.250 58.100 -0.425 0.000 1.323 262 Y CB 1.548 39.656 38.460 -0.586 0.000 1.266 262 Y HN 1.901 nan 8.280 nan 0.000 0.527 263 G N 3.369 111.492 108.800 -1.128 0.000 2.234 263 G HA2 -0.344 3.618 3.960 0.002 0.000 0.260 263 G HA3 -0.344 3.618 3.960 0.002 0.000 0.260 263 G C 1.106 175.806 174.900 -0.334 0.000 0.987 263 G CA 0.590 45.230 45.100 -0.768 0.000 0.625 263 G HN 0.646 nan 8.290 nan 0.000 0.532 264 Q N 0.453 120.117 119.800 -0.227 0.000 2.182 264 Q HA -0.197 4.144 4.340 0.002 0.000 0.213 264 Q C 1.090 177.034 176.000 -0.093 0.000 1.000 264 Q CA 1.537 57.274 55.803 -0.110 0.000 0.889 264 Q CB -0.425 28.280 28.738 -0.056 0.000 0.932 264 Q HN 0.734 nan 8.270 nan 0.000 0.415 265 D N 1.016 121.364 120.400 -0.087 0.000 2.433 265 D HA -0.095 4.547 4.640 0.002 0.000 0.274 265 D C 0.372 176.611 176.300 -0.102 0.000 1.344 265 D CA 0.838 54.826 54.000 -0.020 0.000 0.989 265 D CB 0.192 41.060 40.800 0.114 0.000 1.116 265 D HN 0.197 nan 8.370 nan 0.000 0.533 266 D N 2.313 122.633 120.400 -0.134 0.000 2.463 266 D HA -0.317 4.324 4.640 0.002 0.000 0.165 266 D C 1.440 177.603 176.300 -0.228 0.000 1.471 266 D CA 1.915 55.755 54.000 -0.267 0.000 1.333 266 D CB -0.743 39.614 40.800 -0.739 0.000 1.227 266 D HN 0.568 nan 8.370 nan 0.000 0.427 267 R N 0.460 120.844 120.500 -0.193 0.000 2.193 267 R HA -0.008 4.334 4.340 0.002 0.000 0.229 267 R C 2.555 178.840 176.300 -0.025 0.000 1.110 267 R CA 1.431 57.459 56.100 -0.120 0.000 0.988 267 R CB -0.318 29.904 30.300 -0.130 0.000 0.871 267 R HN 0.592 nan 8.270 nan 0.000 0.458 268 I N -0.549 120.009 120.570 -0.019 0.000 2.406 268 I HA -0.270 3.902 4.170 0.002 0.000 0.249 268 I C 1.589 177.772 176.117 0.110 0.000 1.122 268 I CA 0.993 62.325 61.300 0.053 0.000 1.431 268 I CB 0.047 38.063 38.000 0.026 0.000 1.087 268 I HN 0.315 nan 8.210 nan 0.000 0.424 269 C N 0.981 120.317 119.300 0.059 0.000 2.466 269 C HA 0.036 4.497 4.460 0.002 0.000 0.278 269 C C 3.061 178.143 174.990 0.154 0.000 1.288 269 C CA 0.787 59.884 59.018 0.132 0.000 1.722 269 C CB -1.234 26.555 27.740 0.081 0.000 2.017 269 C HN 0.659 nan 8.230 nan 0.000 0.488 270 A N -0.934 121.916 122.820 0.051 0.000 2.024 270 A HA -0.223 4.099 4.320 0.002 0.000 0.220 270 A C 1.920 179.571 177.584 0.112 0.000 1.164 270 A CA 1.703 53.760 52.037 0.033 0.000 0.643 270 A CB -0.724 18.251 19.000 -0.041 0.000 0.806 270 A HN 0.696 nan 8.150 nan 0.000 0.451 271 Y N 1.241 121.573 120.300 0.052 0.000 2.201 271 Y HA -0.133 4.418 4.550 0.002 0.000 0.292 271 Y C 2.976 179.006 175.900 0.216 0.000 1.119 271 Y CA 2.297 60.460 58.100 0.104 0.000 1.127 271 Y CB -0.672 37.821 38.460 0.056 0.000 1.019 271 Y HN 0.425 nan 8.280 nan 0.000 0.514 272 T N -1.715 112.972 114.554 0.221 0.000 2.720 272 T HA -0.239 4.113 4.350 0.002 0.000 0.268 272 T C 2.100 176.939 174.700 0.232 0.000 1.037 272 T CA 1.861 64.054 62.100 0.156 0.000 1.144 272 T CB -1.234 67.683 68.868 0.082 0.000 0.864 272 T HN 0.459 nan 8.240 nan 0.000 0.444 273 S N 1.095 117.010 115.700 0.359 0.000 2.399 273 S HA -0.080 4.391 4.470 0.002 0.000 0.231 273 S C 1.716 176.379 174.600 0.105 0.000 1.022 273 S CA 0.842 59.178 58.200 0.227 0.000 0.983 273 S CB -1.025 62.152 63.200 -0.039 0.000 0.803 273 S HN 0.501 nan 8.310 nan 0.000 0.480 274 F N 2.736 122.620 119.950 -0.111 0.000 2.039 274 F HA 0.031 4.559 4.527 0.003 0.000 0.294 274 F C 2.471 178.161 175.800 -0.183 0.000 1.130 274 F CA 1.790 59.679 58.000 -0.186 0.000 1.189 274 F CB -0.654 38.171 39.000 -0.291 0.000 0.983 274 F HN 0.149 nan 8.300 nan 0.000 0.471 275 E N 0.419 120.467 120.200 -0.254 0.000 2.070 275 E HA -0.285 4.066 4.350 0.002 0.000 0.197 275 E C 2.337 178.839 176.600 -0.163 0.000 1.004 275 E CA 1.224 57.459 56.400 -0.274 0.000 0.805 275 E CB -0.604 29.007 29.700 -0.149 0.000 0.744 275 E HN 0.515 nan 8.360 nan 0.000 0.451 276 A N 1.429 124.221 122.820 -0.046 0.000 1.873 276 A HA -0.265 4.057 4.320 0.002 0.000 0.218 276 A C 2.182 179.753 177.584 -0.022 0.000 1.193 276 A CA 2.174 54.224 52.037 0.021 0.000 0.629 276 A CB -0.572 18.517 19.000 0.149 0.000 0.826 276 A HN 0.260 nan 8.150 nan 0.000 0.447 277 M N -0.449 119.116 119.600 -0.059 0.000 2.159 277 M HA -0.047 4.434 4.480 0.002 0.000 0.263 277 M C 1.915 178.149 176.300 -0.110 0.000 1.063 277 M CA 1.757 57.018 55.300 -0.065 0.000 1.110 277 M CB -0.615 31.942 32.600 -0.072 0.000 1.374 277 M HN 0.447 nan 8.290 nan 0.000 0.411 278 L N 0.431 121.479 121.223 -0.292 0.000 1.976 278 L HA -0.175 4.166 4.340 0.002 0.000 0.209 278 L C 1.732 178.548 176.870 -0.091 0.000 1.071 278 L CA 2.036 56.702 54.840 -0.290 0.000 0.746 278 L CB -0.644 41.043 42.059 -0.619 0.000 0.890 278 L HN 0.577 nan 8.230 nan 0.000 0.432 279 E N -0.360 119.790 120.200 -0.083 0.000 2.301 279 E HA -0.060 4.292 4.350 0.002 0.000 0.195 279 E C 0.222 176.823 176.600 0.003 0.000 1.171 279 E CA -0.187 56.202 56.400 -0.018 0.000 1.142 279 E CB -0.113 29.585 29.700 -0.002 0.000 1.218 279 E HN 0.245 nan 8.360 nan 0.000 0.448 280 M N 3.271 122.875 119.600 0.006 0.000 2.080 280 M HA 0.196 4.677 4.480 0.002 0.000 0.350 280 M C -0.721 175.589 176.300 0.017 0.000 1.143 280 M CA -0.276 55.034 55.300 0.017 0.000 1.064 280 M CB 0.824 33.438 32.600 0.023 0.000 1.429 280 M HN 0.154 nan 8.290 nan 0.000 0.418 281 K N 2.891 123.298 120.400 0.011 0.000 2.221 281 K HA 0.422 4.744 4.320 0.002 0.000 0.243 281 K C -0.029 176.570 176.600 -0.002 0.000 0.968 281 K CA -0.797 55.492 56.287 0.004 0.000 0.846 281 K CB 1.268 33.771 32.500 0.005 0.000 1.141 281 K HN 0.635 nan 8.250 nan 0.000 0.434 282 N N 0.347 119.041 118.700 -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 0.749 53.791 53.050 -0.013 0.000 0.675 282 N CB -0.711 37.770 38.487 -0.009 0.000 0.890 282 N HN 0.851 nan 8.380 nan 0.000 0.542 283 A N 3.108 125.914 122.820 -0.023 0.000 2.292 283 A HA 0.419 4.741 4.320 0.002 0.000 0.319 283 A C 1.126 178.683 177.584 -0.044 0.000 1.206 283 A CA -0.564 51.454 52.037 -0.032 0.000 0.835 283 A CB 1.227 20.211 19.000 -0.026 0.000 1.164 283 A HN 0.524 nan 8.150 nan 0.000 0.505 284 K N 1.192 121.559 120.400 -0.056 0.000 2.044 284 K HA 0.065 4.386 4.320 0.002 0.000 0.204 284 K C 0.329 176.877 176.600 -0.086 0.000 1.045 284 K CA 1.197 57.446 56.287 -0.064 0.000 0.951 284 K CB 0.010 32.471 32.500 -0.064 0.000 0.738 284 K HN 0.685 nan 8.250 nan 0.000 0.443 285 K N 1.377 121.714 120.400 -0.106 0.000 2.323 285 K HA 0.171 4.493 4.320 0.002 0.000 0.259 285 K C -1.181 175.335 176.600 -0.141 0.000 0.947 285 K CA -0.228 55.972 56.287 -0.145 0.000 0.819 285 K CB 1.427 33.830 32.500 -0.162 0.000 1.109 285 K HN -0.124 nan 8.250 nan 0.000 0.429 286 T N 3.379 117.826 114.554 -0.178 0.000 2.800 286 T HA -0.041 4.311 4.350 0.002 0.000 0.283 286 T C 0.318 174.990 174.700 -0.048 0.000 0.999 286 T CA -0.060 61.968 62.100 -0.120 0.000 1.176 286 T CB -0.970 67.785 68.868 -0.188 0.000 0.973 286 T HN 0.657 nan 8.240 nan 0.000 0.519 287 C N 4.290 123.614 119.300 0.040 0.000 2.493 287 C HA 0.926 5.388 4.460 0.002 0.000 0.326 287 C C -0.141 174.896 174.990 0.079 0.000 1.200 287 C CA -1.427 57.636 59.018 0.075 0.000 1.739 287 C CB 0.081 27.832 27.740 0.019 0.000 2.300 287 C HN 0.968 nan 8.230 nan 0.000 0.500 288 I N -0.799 119.792 120.570 0.034 0.000 2.769 288 I HA 0.690 4.862 4.170 0.002 0.000 0.298 288 I C -0.653 175.413 176.117 -0.085 0.000 1.128 288 I CA -0.389 60.831 61.300 -0.133 0.000 1.031 288 I CB 2.274 39.981 38.000 -0.488 0.000 1.235 288 I HN 0.623 nan 8.210 nan 0.000 0.423 289 T N 5.937 120.436 114.554 -0.093 0.000 2.779 289 T HA 0.650 5.001 4.350 0.002 0.000 0.280 289 T C -0.226 174.453 174.700 -0.035 0.000 0.987 289 T CA -0.283 61.788 62.100 -0.048 0.000 0.966 289 T CB 1.070 69.931 68.868 -0.011 0.000 0.933 289 T HN 0.383 nan 8.240 nan 0.000 0.442 290 I N 3.867 124.415 120.570 -0.037 0.000 2.493 290 I HA 0.532 4.703 4.170 0.002 0.000 0.298 290 I C -0.652 175.453 176.117 -0.019 0.000 0.998 290 I CA -0.976 60.317 61.300 -0.011 0.000 1.137 290 I CB 1.690 39.664 38.000 -0.044 0.000 1.310 290 I HN 0.335 nan 8.210 nan 0.000 0.445 291 L N 7.043 128.269 121.223 0.004 0.000 2.529 291 L HA 0.467 4.808 4.340 0.002 0.000 0.260 291 L C -0.328 176.550 176.870 0.014 0.000 0.997 291 L CA -0.601 54.237 54.840 -0.005 0.000 0.885 291 L CB 1.443 43.491 42.059 -0.018 0.000 1.185 291 L HN 0.444 nan 8.230 nan 0.000 0.442 292 V N -1.595 118.333 119.914 0.023 0.000 3.284 292 V HA 0.756 4.878 4.120 0.002 0.000 0.309 292 V C -0.654 175.478 176.094 0.063 0.000 1.190 292 V CA -0.469 61.852 62.300 0.036 0.000 1.038 292 V CB 2.176 34.012 31.823 0.021 0.000 1.198 292 V HN 0.687 nan 8.190 nan 0.000 0.465 293 D N -1.541 118.890 120.400 0.053 0.000 2.846 293 D HA 0.340 4.982 4.640 0.002 0.000 0.273 293 D C -0.157 176.169 176.300 0.044 0.000 1.145 293 D CA -0.435 53.608 54.000 0.072 0.000 1.091 293 D CB 1.174 42.010 40.800 0.059 0.000 1.364 293 D HN 0.491 nan 8.370 nan 0.000 0.613 294 K N -0.682 119.765 120.400 0.077 0.000 3.426 294 K HA -0.201 4.120 4.320 0.002 0.000 0.315 294 K C 1.115 177.693 176.600 -0.037 0.000 1.293 294 K CA 1.264 57.597 56.287 0.077 0.000 0.955 294 K CB -1.435 31.091 32.500 0.044 0.000 1.238 294 K HN 0.703 nan 8.250 nan 0.000 0.441 295 E N 1.653 121.774 120.200 -0.132 0.000 2.047 295 E HA -0.164 4.187 4.350 0.002 0.000 0.191 295 E C 1.093 177.508 176.600 -0.309 0.000 0.987 295 E CA 1.194 57.434 56.400 -0.267 0.000 0.799 295 E CB 0.198 29.592 29.700 -0.512 0.000 0.752 295 E HN 0.340 nan 8.360 nan 0.000 0.449 296 E N 0.309 120.273 120.200 -0.394 0.000 2.401 296 E HA -0.084 4.268 4.350 0.002 0.000 0.199 296 E C 1.618 177.984 176.600 -0.389 0.000 1.023 296 E CA 0.308 56.480 56.400 -0.381 0.000 0.859 296 E CB 0.233 29.658 29.700 -0.459 0.000 0.780 296 E HN 0.115 nan 8.360 nan 0.000 0.523 297 V N -1.033 118.695 119.914 -0.310 0.000 3.528 297 V HA 0.253 4.374 4.120 0.002 0.000 0.294 297 V C 1.102 177.128 176.094 -0.113 0.000 1.404 297 V CA 0.989 63.143 62.300 -0.244 0.000 1.065 297 V CB 0.720 32.481 31.823 -0.104 0.000 0.904 297 V HN 0.374 nan 8.190 nan 0.000 0.435 298 G N -0.667 108.074 108.800 -0.098 0.000 2.551 298 G HA2 -0.176 3.786 3.960 0.002 0.000 0.186 298 G HA3 -0.176 3.786 3.960 0.002 0.000 0.186 298 G C 0.444 175.320 174.900 -0.041 0.000 1.002 298 G CA 0.212 45.281 45.100 -0.052 0.000 0.723 298 G HN 0.908 nan 8.290 nan 0.000 0.481 299 S N -0.672 114.995 115.700 -0.055 0.000 3.672 299 S HA -0.224 4.247 4.470 0.002 0.000 0.319 299 S C 0.824 175.402 174.600 -0.037 0.000 1.151 299 S CA 1.166 59.332 58.200 -0.056 0.000 0.911 299 S CB -2.375 60.772 63.200 -0.087 0.000 0.939 299 S HN 2.094 nan 8.310 nan 0.000 0.524 300 I N 0.180 120.739 120.570 -0.019 0.000 3.543 300 I HA 0.613 4.784 4.170 0.002 0.000 0.262 300 I C 1.503 177.614 176.117 -0.010 0.000 1.301 300 I CA 0.182 61.475 61.300 -0.012 0.000 1.242 300 I CB -0.528 37.468 38.000 -0.006 0.000 1.402 300 I HN 0.197 nan 8.210 nan 0.000 0.671 301 G N -0.073 108.723 108.800 -0.006 0.000 2.590 301 G HA2 0.410 4.371 3.960 0.002 0.000 0.276 301 G HA3 0.410 4.371 3.960 0.002 0.000 0.276 301 G C 0.728 175.633 174.900 0.007 0.000 1.337 301 G CA 0.772 45.873 45.100 0.001 0.000 1.030 301 G HN 1.925 nan 8.290 nan 0.000 0.534 302 A N -2.566 120.263 122.820 0.016 0.000 1.475 302 A HA -0.225 4.096 4.320 0.002 0.000 0.222 302 A C 1.495 179.094 177.584 0.026 0.000 0.487 302 A CA 2.734 54.782 52.037 0.019 0.000 1.107 302 A CB -1.995 17.009 19.000 0.007 0.000 1.460 302 A HN 2.186 nan 8.150 nan 0.000 0.719 303 T N -3.705 110.861 114.554 0.020 0.000 3.672 303 T HA 0.610 4.961 4.350 0.002 0.000 0.296 303 T C 0.818 175.531 174.700 0.021 0.000 0.979 303 T CA 0.879 62.994 62.100 0.026 0.000 1.013 303 T CB 0.274 69.153 68.868 0.018 0.000 1.184 303 T HN 2.002 nan 8.240 nan 0.000 0.477 304 G N 1.183 109.990 108.800 0.012 0.000 2.917 304 G HA2 0.259 4.221 3.960 0.002 0.000 0.202 304 G HA3 0.259 4.221 3.960 0.002 0.000 0.202 304 G C 0.727 175.607 174.900 -0.032 0.000 1.302 304 G CA 0.062 45.156 45.100 -0.010 0.000 0.685 304 G HN 0.357 nan 8.290 nan 0.000 0.914 305 M N 2.040 121.619 119.600 -0.035 0.000 2.371 305 M HA 0.271 4.752 4.480 0.002 0.000 0.246 305 M C 0.860 177.153 176.300 -0.013 0.000 1.103 305 M CA -0.017 55.249 55.300 -0.057 0.000 1.010 305 M CB 0.125 32.683 32.600 -0.070 0.000 1.457 305 M HN 0.339 nan 8.290 nan 0.000 0.486 306 Q N 0.088 119.902 119.800 0.023 0.000 2.861 306 Q HA 0.015 4.357 4.340 0.002 0.000 0.240 306 Q C 0.568 176.640 176.000 0.119 0.000 1.162 306 Q CA 0.629 56.469 55.803 0.062 0.000 1.078 306 Q CB -0.395 28.386 28.738 0.071 0.000 1.349 306 Q HN 0.119 nan 8.270 nan 0.000 0.595 307 S N -0.937 114.858 115.700 0.159 0.000 2.556 307 S HA 0.021 4.492 4.470 0.002 0.000 0.216 307 S C 1.124 175.896 174.600 0.287 0.000 0.970 307 S CA -0.195 58.168 58.200 0.271 0.000 0.912 307 S CB 0.043 63.412 63.200 0.281 0.000 0.790 307 S HN 0.521 nan 8.310 nan 0.000 0.504 308 K N 1.635 122.161 120.400 0.211 0.000 2.189 308 K HA -0.194 4.127 4.320 0.002 0.000 0.207 308 K C 1.515 178.259 176.600 0.240 0.000 1.046 308 K CA 1.514 57.913 56.287 0.187 0.000 0.928 308 K CB -0.382 32.212 32.500 0.156 0.000 0.720 308 K HN 0.500 nan 8.250 nan 0.000 0.458 309 F N -0.049 119.985 119.950 0.141 0.000 2.179 309 F HA -0.055 4.474 4.527 0.003 0.000 0.292 309 F C 2.058 177.954 175.800 0.160 0.000 1.089 309 F CA 0.664 58.745 58.000 0.135 0.000 1.295 309 F CB -0.592 38.467 39.000 0.099 0.000 1.041 309 F HN -0.018 nan 8.300 nan 0.000 0.487 310 F N 2.533 122.623 119.950 0.232 0.000 2.000 310 F HA -0.201 4.327 4.527 0.003 0.000 0.296 310 F C 1.796 177.555 175.800 -0.068 0.000 1.159 310 F CA 1.964 60.005 58.000 0.067 0.000 1.183 310 F CB -1.208 37.935 39.000 0.238 0.000 0.959 310 F HN 0.231 nan 8.300 nan 0.000 0.490 311 E N 0.243 120.457 120.200 0.023 0.000 2.676 311 E HA 0.041 4.392 4.350 0.002 0.000 0.318 311 E C 0.430 176.974 176.600 -0.094 0.000 1.514 311 E CA 0.268 56.595 56.400 -0.121 0.000 1.667 311 E CB -0.730 28.984 29.700 0.023 0.000 1.336 311 E HN 0.497 nan 8.360 nan 0.000 0.492 312 N N 0.542 119.139 118.700 -0.172 0.000 2.223 312 N HA -0.076 4.665 4.740 0.002 0.000 0.309 312 N C 0.865 176.252 175.510 -0.206 0.000 0.844 312 N CA 0.669 53.640 53.050 -0.131 0.000 0.672 312 N CB 0.005 38.484 38.487 -0.013 0.000 2.157 312 N HN 0.180 nan 8.380 nan 0.000 0.984 313 T N 0.994 115.376 114.554 -0.286 0.000 2.867 313 T HA 0.012 4.363 4.350 0.002 0.000 0.268 313 T C 1.889 176.460 174.700 -0.215 0.000 1.057 313 T CA 1.397 63.352 62.100 -0.242 0.000 1.136 313 T CB 0.148 68.681 68.868 -0.557 0.000 0.874 313 T HN 0.032 nan 8.240 nan 0.000 0.466 314 V N 1.645 121.391 119.914 -0.280 0.000 2.302 314 V HA -0.026 4.095 4.120 0.002 0.000 0.243 314 V C 2.910 178.894 176.094 -0.184 0.000 1.036 314 V CA 1.425 63.585 62.300 -0.233 0.000 1.020 314 V CB -1.249 30.387 31.823 -0.312 0.000 0.657 314 V HN 0.473 nan 8.190 nan 0.000 0.453 315 A N -0.585 122.123 122.820 -0.187 0.000 2.139 315 A HA -0.312 4.010 4.320 0.002 0.000 0.221 315 A C 2.092 179.566 177.584 -0.183 0.000 1.159 315 A CA 2.127 54.071 52.037 -0.156 0.000 0.662 315 A CB -0.507 18.413 19.000 -0.134 0.000 0.796 315 A HN 0.639 nan 8.150 nan 0.000 0.463 316 D N -0.870 119.387 120.400 -0.239 0.000 2.323 316 D HA 0.049 4.691 4.640 0.002 0.000 0.218 316 D C 1.786 177.979 176.300 -0.178 0.000 0.973 316 D CA 0.329 54.149 54.000 -0.300 0.000 0.890 316 D CB 0.061 40.498 40.800 -0.606 0.000 1.011 316 D HN 0.443 nan 8.370 nan 0.000 0.499 317 I N 1.268 121.769 120.570 -0.116 0.000 2.454 317 I HA -0.214 3.957 4.170 0.002 0.000 0.254 317 I C 2.577 178.658 176.117 -0.061 0.000 1.156 317 I CA 0.434 61.706 61.300 -0.046 0.000 1.433 317 I CB -0.119 37.873 38.000 -0.012 0.000 1.082 317 I HN 0.114 nan 8.210 nan 0.000 0.432 318 M N 0.014 119.562 119.600 -0.086 0.000 2.149 318 M HA -0.146 4.335 4.480 0.002 0.000 0.261 318 M C 1.203 177.461 176.300 -0.069 0.000 1.064 318 M CA 1.482 56.736 55.300 -0.076 0.000 1.102 318 M CB 0.123 32.673 32.600 -0.084 0.000 1.369 318 M HN 0.079 nan 8.290 nan 0.000 0.408 326 E N -0.056 120.122 120.200 -0.036 0.000 2.872 326 E HA 0.199 4.550 4.350 0.002 0.000 0.221 326 E C 0.269 176.848 176.600 -0.037 0.000 1.119 326 E CA -0.482 55.894 56.400 -0.039 0.000 1.048 326 E CB 0.479 30.157 29.700 -0.037 0.000 2.574 326 E HN -0.074 nan 8.360 nan 0.000 0.568 327 L N 3.211 124.416 121.223 -0.030 0.000 2.685 327 L HA -0.187 4.155 4.340 0.002 0.000 0.305 327 L C 1.574 178.435 176.870 -0.015 0.000 1.258 327 L CA 0.781 55.608 54.840 -0.022 0.000 0.876 327 L CB -0.014 42.035 42.059 -0.017 0.000 1.124 327 L HN 0.493 nan 8.230 nan 0.000 0.507 328 K N 3.143 123.539 120.400 -0.006 0.000 2.037 328 K HA -0.324 3.997 4.320 0.002 0.000 0.229 328 K C 1.669 178.286 176.600 0.029 0.000 1.040 328 K CA 2.806 59.099 56.287 0.011 0.000 0.981 328 K CB -0.603 31.922 32.500 0.041 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.135 117.109 121.223 0.035 0.000 4.252 329 L HA -0.435 3.907 4.340 0.002 0.000 0.370 329 L C 0.886 177.807 176.870 0.086 0.000 0.743 329 L CA 3.302 58.173 54.840 0.052 0.000 2.767 329 L CB -1.032 41.063 42.059 0.059 0.000 0.809 329 L HN 0.358 nan 8.230 nan 0.000 0.696 330 R N -1.463 119.098 120.500 0.101 0.000 1.384 330 R HA -0.316 4.025 4.340 0.002 0.000 0.053 330 R C 1.625 178.031 176.300 0.176 0.000 0.951 330 R CA 2.431 58.614 56.100 0.138 0.000 1.970 330 R CB -2.169 28.203 30.300 0.119 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.042 121.549 120.400 0.177 0.000 2.184 331 K HA -0.168 4.153 4.320 0.002 0.000 0.210 331 K C 2.042 178.801 176.600 0.265 0.000 1.048 331 K CA 2.443 58.874 56.287 0.241 0.000 0.931 331 K CB -0.724 31.925 32.500 0.247 0.000 0.718 331 K HN 0.574 nan 8.250 nan 0.000 0.465 332 A N 0.529 123.499 122.820 0.251 0.000 1.881 332 A HA -0.263 4.059 4.320 0.002 0.000 0.219 332 A C 2.186 179.986 177.584 0.360 0.000 1.215 332 A CA 2.251 54.480 52.037 0.321 0.000 0.648 332 A CB -0.846 18.350 19.000 0.327 0.000 0.832 332 A HN 0.270 nan 8.150 nan 0.000 0.455 333 L N -3.145 118.191 121.223 0.189 0.000 2.095 333 L HA -0.089 4.253 4.340 0.002 0.000 0.204 333 L C 2.565 179.544 176.870 0.181 0.000 1.080 333 L CA 1.390 56.277 54.840 0.078 0.000 0.759 333 L CB -0.715 41.240 42.059 -0.174 0.000 0.914 333 L HN 0.530 nan 8.230 nan 0.000 0.439 334 Y N 1.469 121.841 120.300 0.122 0.000 2.241 334 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 334 Y C 1.928 177.882 175.900 0.089 0.000 1.166 334 Y CA 1.521 59.694 58.100 0.121 0.000 1.203 334 Y CB -0.177 38.352 38.460 0.116 0.000 0.977 334 Y HN 0.227 nan 8.280 nan 0.000 0.529 335 N N 0.254 119.031 118.700 0.129 0.000 2.295 335 N HA 0.071 4.813 4.740 0.002 0.000 0.221 335 N C -0.384 175.136 175.510 0.018 0.000 1.129 335 N CA 0.286 53.347 53.050 0.020 0.000 0.836 335 N CB 0.269 38.794 38.487 0.063 0.000 1.040 335 N HN 0.098 nan 8.380 nan 0.000 0.494 336 S N 0.378 116.110 115.700 0.053 0.000 2.713 336 S HA 0.374 4.846 4.470 0.002 0.000 0.283 336 S C 0.119 174.721 174.600 0.004 0.000 1.161 336 S CA -0.601 57.660 58.200 0.101 0.000 0.999 336 S CB 1.797 65.129 63.200 0.220 0.000 1.039 336 S HN 0.127 nan 8.310 nan 0.000 0.548 337 E N 0.918 121.155 120.200 0.061 0.000 2.224 337 E HA 0.442 4.793 4.350 0.002 0.000 0.265 337 E C -0.927 175.823 176.600 0.249 0.000 0.878 337 E CA -0.243 56.208 56.400 0.085 0.000 0.759 337 E CB 2.093 31.944 29.700 0.253 0.000 1.164 337 E HN 0.456 nan 8.360 nan 0.000 0.414 338 M N 3.069 122.762 119.600 0.155 0.000 2.724 338 M HA 0.465 4.947 4.480 0.002 0.000 0.310 338 M C -1.490 174.869 176.300 0.098 0.000 1.217 338 M CA -0.914 54.473 55.300 0.145 0.000 0.894 338 M CB 1.259 33.859 32.600 0.000 0.000 1.719 338 M HN 0.464 nan 8.290 nan 0.000 0.479 339 L N 2.227 123.414 121.223 -0.060 0.000 2.625 339 L HA 0.326 4.667 4.340 0.002 0.000 0.255 339 L C -0.554 176.176 176.870 -0.233 0.000 1.493 339 L CA 0.185 54.880 54.840 -0.241 0.000 0.796 339 L CB 0.845 42.577 42.059 -0.545 0.000 1.064 339 L HN 0.748 nan 8.230 nan 0.000 0.516 340 S N 0.739 116.349 115.700 -0.150 0.000 2.589 340 S HA 0.252 4.724 4.470 0.002 0.000 0.306 340 S C 0.500 175.019 174.600 -0.135 0.000 1.221 340 S CA 0.059 58.176 58.200 -0.138 0.000 1.159 340 S CB -0.192 62.945 63.200 -0.105 0.000 0.990 340 S HN 0.594 nan 8.310 nan 0.000 0.514 341 S N 3.724 119.341 115.700 -0.138 0.000 2.593 341 S HA 0.765 5.236 4.470 0.002 0.000 0.297 341 S C -0.983 173.590 174.600 -0.046 0.000 1.112 341 S CA -0.813 57.335 58.200 -0.086 0.000 1.043 341 S CB 1.822 65.019 63.200 -0.004 0.000 1.054 341 S HN 0.704 nan 8.310 nan 0.000 0.516 342 D N 0.215 120.596 120.400 -0.031 0.000 2.745 342 D HA 0.268 4.909 4.640 0.002 0.000 0.221 342 D C -0.285 176.006 176.300 -0.016 0.000 1.237 342 D CA -0.528 53.467 54.000 -0.008 0.000 0.781 342 D CB 1.871 42.706 40.800 0.058 0.000 1.575 342 D HN 0.716 nan 8.370 nan 0.000 0.482 343 V N 0.913 120.819 119.914 -0.014 0.000 3.061 343 V HA 0.534 4.655 4.120 0.002 0.000 0.306 343 V C 0.293 176.369 176.094 -0.030 0.000 1.118 343 V CA 0.018 62.305 62.300 -0.022 0.000 1.231 343 V CB 0.523 32.335 31.823 -0.020 0.000 0.956 343 V HN 0.464 nan 8.190 nan 0.000 0.499 344 S N 1.625 117.302 115.700 -0.040 0.000 2.677 344 S HA 0.840 5.312 4.470 0.002 0.000 0.304 344 S C 0.014 174.580 174.600 -0.057 0.000 1.108 344 S CA -0.213 57.958 58.200 -0.049 0.000 0.944 344 S CB 1.728 64.901 63.200 -0.045 0.000 1.127 344 S HN 1.497 nan 8.310 nan 0.000 0.511 345 A N 1.055 123.835 122.820 -0.067 0.000 2.347 345 A HA 0.670 4.992 4.320 0.002 0.000 0.287 345 A C 0.298 177.839 177.584 -0.072 0.000 1.199 345 A CA -0.474 51.516 52.037 -0.078 0.000 0.851 345 A CB -0.454 18.493 19.000 -0.089 0.000 1.118 345 A HN 0.966 nan 8.150 nan 0.000 0.525 346 A N 2.437 125.215 122.820 -0.069 0.000 2.340 346 A HA 0.548 4.870 4.320 0.002 0.000 0.268 346 A C -0.090 177.435 177.584 -0.098 0.000 1.100 346 A CA -0.486 51.509 52.037 -0.070 0.000 0.803 346 A CB 0.009 18.994 19.000 -0.026 0.000 1.043 346 A HN 1.078 nan 8.150 nan 0.000 0.488 347 F N 2.225 121.971 119.950 -0.341 0.000 2.590 347 F HA 0.123 4.651 4.527 0.003 0.000 0.389 347 F C 0.328 176.040 175.800 -0.147 0.000 1.049 347 F CA 0.481 58.277 58.000 -0.340 0.000 1.199 347 F CB 0.372 38.914 39.000 -0.765 0.000 1.058 347 F HN 0.569 nan 8.300 nan 0.000 0.556 348 D N 9.048 129.075 120.400 -0.621 0.000 2.280 348 D HA 0.217 4.858 4.640 0.002 0.000 0.236 348 D C -1.759 174.259 176.300 -0.470 0.000 1.082 348 D CA -2.236 51.562 54.000 -0.337 0.000 0.834 348 D CB 1.874 42.589 40.800 -0.141 0.000 1.100 348 D HN 0.300 nan 8.370 nan 0.000 0.486 349 P HA -0.071 nan 4.420 nan 0.000 0.236 349 P C 0.561 177.801 177.300 -0.099 0.000 1.172 349 P CA 0.448 63.545 63.100 -0.004 0.000 0.759 349 P CB 0.631 32.411 31.700 0.133 0.000 0.843 350 N N -0.914 117.687 118.700 -0.165 0.000 2.409 350 N HA -0.021 4.720 4.740 0.002 0.000 0.174 350 N C -0.150 174.949 175.510 -0.686 0.000 1.037 350 N CA 0.762 53.593 53.050 -0.365 0.000 0.898 350 N CB 0.097 38.388 38.487 -0.326 0.000 1.010 350 N HN 0.287 nan 8.380 nan 0.000 0.445 351 Y N 0.290 120.480 120.300 -0.184 0.000 2.628 351 Y HA 0.325 4.876 4.550 0.001 0.000 0.354 351 Y C -1.784 173.950 175.900 -0.277 0.000 1.061 351 Y CA -1.603 56.395 58.100 -0.171 0.000 1.251 351 Y CB 1.677 40.051 38.460 -0.143 0.000 1.098 351 Y HN -0.018 nan 8.280 nan 0.000 0.626 352 P HA -0.057 nan 4.420 nan 0.000 0.220 352 P C 0.422 177.782 177.300 0.100 0.000 1.154 352 P CA 1.071 64.129 63.100 -0.070 0.000 0.830 352 P CB 0.605 32.427 31.700 0.204 0.000 0.803 353 N N 0.240 118.989 118.700 0.082 0.000 2.635 353 N HA -0.060 4.681 4.740 0.002 0.000 0.191 353 N C 1.576 177.131 175.510 0.074 0.000 1.155 353 N CA 0.367 53.470 53.050 0.088 0.000 0.927 353 N CB -0.396 38.133 38.487 0.069 0.000 0.976 353 N HN 0.102 nan 8.380 nan 0.000 0.448 354 V N -0.189 119.757 119.914 0.054 0.000 3.506 354 V HA 0.194 4.316 4.120 0.002 0.000 0.263 354 V C 0.597 176.717 176.094 0.043 0.000 1.203 354 V CA 0.605 62.924 62.300 0.030 0.000 1.133 354 V CB 0.077 31.896 31.823 -0.007 0.000 0.802 354 V HN 0.111 nan 8.190 nan 0.000 0.459 355 M N -0.774 118.882 119.600 0.093 0.000 2.690 355 M HA 0.403 4.884 4.480 0.002 0.000 0.302 355 M C 0.495 176.910 176.300 0.192 0.000 1.234 355 M CA -0.347 55.039 55.300 0.143 0.000 0.853 355 M CB 1.945 34.657 32.600 0.186 0.000 1.748 355 M HN -0.207 nan 8.290 nan 0.000 0.469 356 E N 1.010 121.302 120.200 0.153 0.000 2.463 356 E HA -0.062 4.289 4.350 0.002 0.000 0.191 356 E C 0.316 176.995 176.600 0.130 0.000 1.083 356 E CA 0.396 56.874 56.400 0.130 0.000 0.872 356 E CB 0.211 29.973 29.700 0.103 0.000 0.966 356 E HN 0.643 nan 8.360 nan 0.000 0.491 357 K N -0.061 120.438 120.400 0.164 0.000 11.088 357 K HA -0.281 4.041 4.320 0.002 0.000 0.518 357 K C 0.059 176.729 176.600 0.117 0.000 0.411 357 K CA 2.143 58.457 56.287 0.045 0.000 1.873 357 K CB -0.931 31.577 32.500 0.014 0.000 0.794 357 K HN 0.123 nan 8.250 nan 0.000 1.246 358 R N 1.188 121.743 120.500 0.090 0.000 2.694 358 R HA 0.202 4.543 4.340 0.002 0.000 0.268 358 R C 0.104 176.475 176.300 0.118 0.000 1.061 358 R CA 0.663 56.826 56.100 0.105 0.000 1.133 358 R CB 0.095 30.442 30.300 0.079 0.000 1.020 358 R HN 0.595 nan 8.270 nan 0.000 0.475 359 N N -0.082 118.687 118.700 0.116 0.000 2.776 359 N HA -0.157 4.585 4.740 0.002 0.000 0.249 359 N C -1.344 174.207 175.510 0.068 0.000 1.111 359 N CA 1.114 54.215 53.050 0.084 0.000 0.711 359 N CB -0.773 37.768 38.487 0.091 0.000 1.065 359 N HN 0.449 nan 8.380 nan 0.000 0.556 360 S N -0.472 115.284 115.700 0.094 0.000 2.541 360 S HA 0.713 5.185 4.470 0.002 0.000 0.280 360 S C 0.017 174.625 174.600 0.014 0.000 1.112 360 S CA -0.464 57.761 58.200 0.040 0.000 0.925 360 S CB 2.536 65.761 63.200 0.041 0.000 1.067 360 S HN 0.433 nan 8.310 nan 0.000 0.479 361 A N 1.952 124.741 122.820 -0.052 0.000 2.388 361 A HA 0.652 4.974 4.320 0.002 0.000 0.257 361 A C -1.309 176.200 177.584 -0.124 0.000 1.095 361 A CA 0.061 52.083 52.037 -0.024 0.000 0.791 361 A CB -0.090 18.895 19.000 -0.025 0.000 1.029 361 A HN 0.695 nan 8.150 nan 0.000 0.489 362 Y N 0.580 120.882 120.300 0.003 0.000 2.429 362 Y HA 0.393 4.945 4.550 0.003 0.000 0.342 362 Y C 0.257 176.195 175.900 0.063 0.000 1.004 362 Y CA -0.653 57.479 58.100 0.053 0.000 1.075 362 Y CB 1.796 40.264 38.460 0.014 0.000 1.214 362 Y HN 0.589 nan 8.280 nan 0.000 0.455 363 L N 3.246 124.599 121.223 0.218 0.000 2.742 363 L HA 0.173 4.514 4.340 0.002 0.000 0.275 363 L C 0.944 177.952 176.870 0.231 0.000 1.141 363 L CA 1.346 56.300 54.840 0.191 0.000 0.987 363 L CB -0.546 41.626 42.059 0.188 0.000 1.319 363 L HN 1.068 nan 8.230 nan 0.000 0.478 364 G N 2.578 111.488 108.800 0.184 0.000 2.184 364 G HA2 -0.233 3.728 3.960 0.002 0.000 0.206 364 G HA3 -0.233 3.728 3.960 0.002 0.000 0.206 364 G C 0.688 175.636 174.900 0.080 0.000 0.995 364 G CA -0.233 44.977 45.100 0.185 0.000 0.651 364 G HN 0.573 nan 8.290 nan 0.000 0.511 365 K N 0.950 121.389 120.400 0.064 0.000 2.596 365 K HA 0.468 4.790 4.320 0.002 0.000 0.211 365 K C 1.312 177.884 176.600 -0.046 0.000 1.046 365 K CA 0.474 56.759 56.287 -0.004 0.000 1.202 365 K CB 0.277 32.773 32.500 -0.006 0.000 0.925 365 K HN 1.340 nan 8.250 nan 0.000 0.486 366 G N 1.697 110.471 108.800 -0.044 0.000 2.627 366 G HA2 -0.246 3.715 3.960 0.002 0.000 0.214 366 G HA3 -0.246 3.715 3.960 0.002 0.000 0.214 366 G C -0.605 174.304 174.900 0.015 0.000 1.331 366 G CA -0.795 44.287 45.100 -0.031 0.000 0.891 366 G HN 0.247 nan 8.290 nan 0.000 0.539 367 I N 0.127 120.736 120.570 0.065 0.000 2.638 367 I HA 0.474 4.645 4.170 0.002 0.000 0.286 367 I C 0.747 176.964 176.117 0.167 0.000 1.088 367 I CA -0.753 60.583 61.300 0.060 0.000 1.397 367 I CB 0.811 38.835 38.000 0.041 0.000 1.414 367 I HN 0.474 nan 8.210 nan 0.000 0.566 368 V N 7.431 127.375 119.914 0.050 0.000 2.539 368 V HA 0.341 4.463 4.120 0.002 0.000 0.292 368 V C -0.529 175.557 176.094 -0.012 0.000 1.045 368 V CA -0.336 62.012 62.300 0.079 0.000 0.945 368 V CB 1.304 33.127 31.823 -0.001 0.000 0.993 368 V HN 0.432 nan 8.190 nan 0.000 0.464 369 F N 2.794 122.759 119.950 0.024 0.000 2.507 369 F HA 0.539 5.067 4.527 0.002 0.000 0.325 369 F C 0.328 176.101 175.800 -0.044 0.000 1.116 369 F CA -0.666 57.326 58.000 -0.014 0.000 0.930 369 F CB 1.954 40.941 39.000 -0.021 0.000 1.146 369 F HN 0.403 nan 8.300 nan 0.000 0.447 370 N N 3.940 122.662 118.700 0.037 0.000 2.573 370 N HA 0.140 4.881 4.740 0.002 0.000 0.262 370 N C 0.666 176.150 175.510 -0.043 0.000 1.029 370 N CA -0.421 52.598 53.050 -0.051 0.000 0.882 370 N CB 2.140 40.578 38.487 -0.082 0.000 1.204 370 N HN 0.678 nan 8.380 nan 0.000 0.519 371 K N 2.023 122.370 120.400 -0.088 0.000 2.032 371 K HA -0.144 4.178 4.320 0.002 0.000 0.209 371 K C -0.124 176.519 176.600 0.071 0.000 1.048 371 K CA 1.628 57.923 56.287 0.014 0.000 0.927 371 K CB 0.138 32.676 32.500 0.063 0.000 0.712 371 K HN 0.614 nan 8.250 nan 0.000 0.441 372 Y N -2.080 118.257 120.300 0.061 0.000 2.609 372 Y HA 0.531 5.082 4.550 0.002 0.000 0.342 372 Y C -1.257 174.664 175.900 0.036 0.000 1.058 372 Y CA -1.079 57.047 58.100 0.044 0.000 1.055 372 Y CB 1.787 40.268 38.460 0.035 0.000 1.292 372 Y HN -0.064 nan 8.280 nan 0.000 0.476 373 T N -0.747 113.940 114.554 0.221 0.000 3.424 373 T HA 0.611 4.962 4.350 0.002 0.000 0.293 373 T C -0.349 174.420 174.700 0.115 0.000 0.788 373 T CA -0.172 62.006 62.100 0.130 0.000 1.337 373 T CB 0.115 69.010 68.868 0.045 0.000 0.948 373 T HN 1.344 nan 8.240 nan 0.000 0.534 374 G N 1.218 110.096 108.800 0.131 0.000 3.302 374 G HA2 0.818 4.779 3.960 0.002 0.000 0.170 374 G HA3 0.818 4.779 3.960 0.002 0.000 0.170 374 G C -0.410 174.515 174.900 0.041 0.000 1.119 374 G CA -0.390 44.746 45.100 0.060 0.000 0.826 374 G HN 0.575 nan 8.290 nan 0.000 0.646 375 S N -1.116 114.593 115.700 0.016 0.000 4.333 375 S HA 0.374 4.846 4.470 0.002 0.000 0.203 375 S C 0.102 174.704 174.600 0.002 0.000 1.107 375 S CA -0.692 57.513 58.200 0.008 0.000 1.753 375 S CB 0.177 63.373 63.200 -0.006 0.000 1.009 375 S HN 0.248 nan 8.310 nan 0.000 0.779 376 R N 2.341 122.836 120.500 -0.008 0.000 2.808 376 R HA 0.255 4.596 4.340 0.002 0.000 0.248 376 R C 0.483 176.768 176.300 -0.025 0.000 1.539 376 R CA 0.701 56.793 56.100 -0.013 0.000 1.071 376 R CB -1.170 29.121 30.300 -0.015 0.000 1.172 376 R HN 0.945 nan 8.270 nan 0.000 0.579 377 G N 2.169 110.950 108.800 -0.031 0.000 2.325 377 G HA2 -0.310 3.652 3.960 0.002 0.000 0.248 377 G HA3 -0.310 3.652 3.960 0.002 0.000 0.248 377 G C 0.276 175.127 174.900 -0.081 0.000 1.108 377 G CA 0.073 45.138 45.100 -0.059 0.000 0.881 377 G HN 0.690 nan 8.290 nan 0.000 0.494 378 K N -1.916 118.440 120.400 -0.074 0.000 3.274 378 K HA -0.230 4.092 4.320 0.002 0.000 0.300 378 K C 0.925 177.499 176.600 -0.044 0.000 1.230 378 K CA 1.011 57.258 56.287 -0.067 0.000 0.884 378 K CB -1.613 30.778 32.500 -0.180 0.000 1.242 378 K HN 1.279 nan 8.250 nan 0.000 0.467 379 S N 0.527 116.201 115.700 -0.043 0.000 2.546 379 S HA 0.327 4.799 4.470 0.002 0.000 0.290 379 S C 1.006 175.567 174.600 -0.066 0.000 1.290 379 S CA 0.836 59.003 58.200 -0.055 0.000 1.069 379 S CB 0.563 63.735 63.200 -0.048 0.000 0.846 379 S HN 0.764 nan 8.310 nan 0.000 0.495 380 G N 3.506 112.241 108.800 -0.108 0.000 2.387 380 G HA2 -0.116 3.845 3.960 0.002 0.000 0.270 380 G HA3 -0.116 3.845 3.960 0.002 0.000 0.270 380 G C 0.173 174.973 174.900 -0.167 0.000 0.957 380 G CA 0.070 45.062 45.100 -0.180 0.000 1.352 380 G HN 2.100 nan 8.290 nan 0.000 0.457 381 C N 0.030 119.233 119.300 -0.161 0.000 3.197 381 C HA 0.711 5.173 4.460 0.002 0.000 0.343 381 C C -0.130 174.869 174.990 0.015 0.000 1.291 381 C CA -1.179 57.816 59.018 -0.037 0.000 1.191 381 C CB 1.482 29.249 27.740 0.045 0.000 1.444 381 C HN 1.024 nan 8.230 nan 0.000 0.468 382 N N 0.923 119.693 118.700 0.116 0.000 2.514 382 N HA 0.339 5.080 4.740 0.002 0.000 0.277 382 N C -1.375 174.204 175.510 0.115 0.000 1.126 382 N CA 0.393 53.515 53.050 0.120 0.000 0.978 382 N CB 1.355 39.929 38.487 0.146 0.000 1.106 382 N HN 0.893 nan 8.380 nan 0.000 0.461 383 D N 1.996 122.458 120.400 0.103 0.000 2.461 383 D HA 0.382 5.024 4.640 0.002 0.000 0.240 383 D C -0.501 175.870 176.300 0.119 0.000 1.094 383 D CA -0.428 53.652 54.000 0.133 0.000 0.868 383 D CB 1.051 41.916 40.800 0.108 0.000 1.062 383 D HN 0.619 nan 8.370 nan 0.000 0.530 384 A N 4.085 126.988 122.820 0.139 0.000 2.531 384 A HA 0.159 4.481 4.320 0.002 0.000 0.236 384 A C 0.418 178.090 177.584 0.146 0.000 1.062 384 A CA -0.194 51.934 52.037 0.152 0.000 0.760 384 A CB 0.145 19.261 19.000 0.193 0.000 0.995 384 A HN 0.652 nan 8.150 nan 0.000 0.501 385 N N 3.803 122.591 118.700 0.146 0.000 2.520 385 N HA 0.164 4.906 4.740 0.002 0.000 0.273 385 N C -1.634 173.959 175.510 0.138 0.000 1.155 385 N CA -1.383 51.741 53.050 0.124 0.000 0.967 385 N CB 0.987 39.532 38.487 0.097 0.000 1.092 385 N HN 0.439 nan 8.380 nan 0.000 0.457 386 P HA -0.198 nan 4.420 nan 0.000 0.215 386 P C 0.929 178.262 177.300 0.055 0.000 1.157 386 P CA 1.556 64.695 63.100 0.065 0.000 0.868 386 P CB 0.327 32.059 31.700 0.054 0.000 0.788 387 E N -0.273 119.971 120.200 0.074 0.000 2.097 387 E HA -0.245 4.107 4.350 0.002 0.000 0.196 387 E C 2.216 178.879 176.600 0.105 0.000 1.000 387 E CA 1.316 57.759 56.400 0.072 0.000 0.804 387 E CB -1.675 28.070 29.700 0.075 0.000 0.740 387 E HN 0.317 nan 8.360 nan 0.000 0.454 388 Y N 1.768 122.071 120.300 0.005 0.000 2.220 388 Y HA -0.020 4.531 4.550 0.002 0.000 0.291 388 Y C 2.306 178.201 175.900 -0.009 0.000 1.129 388 Y CA 0.806 58.914 58.100 0.013 0.000 1.161 388 Y CB -0.267 38.210 38.460 0.029 0.000 0.997 388 Y HN -0.103 nan 8.280 nan 0.000 0.522 389 I N 0.027 120.554 120.570 -0.072 0.000 2.127 389 I HA -0.356 3.815 4.170 0.002 0.000 0.241 389 I C 2.697 178.633 176.117 -0.302 0.000 1.075 389 I CA 1.334 62.496 61.300 -0.231 0.000 1.334 389 I CB -0.939 36.994 38.000 -0.111 0.000 1.040 389 I HN 0.285 nan 8.210 nan 0.000 0.405 390 A N 0.479 123.197 122.820 -0.171 0.000 1.892 390 A HA -0.262 4.060 4.320 0.002 0.000 0.218 390 A C 2.255 179.729 177.584 -0.185 0.000 1.188 390 A CA 1.840 53.783 52.037 -0.156 0.000 0.631 390 A CB -0.581 18.378 19.000 -0.068 0.000 0.822 390 A HN 0.383 nan 8.150 nan 0.000 0.447 391 E N -0.045 120.061 120.200 -0.157 0.000 2.049 391 E HA -0.198 4.154 4.350 0.002 0.000 0.198 391 E C 2.087 178.563 176.600 -0.207 0.000 1.007 391 E CA 1.358 57.676 56.400 -0.135 0.000 0.809 391 E CB -0.559 29.100 29.700 -0.068 0.000 0.749 391 E HN 0.694 nan 8.360 nan 0.000 0.450 392 L N 0.370 121.382 121.223 -0.351 0.000 2.081 392 L HA -0.226 4.116 4.340 0.002 0.000 0.212 392 L C 2.706 179.301 176.870 -0.457 0.000 1.080 392 L CA 1.285 55.899 54.840 -0.377 0.000 0.754 392 L CB -0.395 41.359 42.059 -0.509 0.000 0.893 392 L HN 0.075 nan 8.230 nan 0.000 0.433 393 R N -0.370 119.802 120.500 -0.546 0.000 2.088 393 R HA -0.196 4.145 4.340 0.002 0.000 0.232 393 R C 2.454 178.599 176.300 -0.258 0.000 1.136 393 R CA 1.655 57.416 56.100 -0.565 0.000 0.926 393 R CB -0.484 29.564 30.300 -0.421 0.000 0.837 393 R HN 0.247 nan 8.270 nan 0.000 0.429 394 R N 1.046 121.448 120.500 -0.162 0.000 2.112 394 R HA -0.214 4.128 4.340 0.002 0.000 0.242 394 R C 2.245 178.514 176.300 -0.053 0.000 1.137 394 R CA 2.039 58.096 56.100 -0.073 0.000 0.944 394 R CB -0.462 29.804 30.300 -0.057 0.000 0.857 394 R HN 0.228 nan 8.270 nan 0.000 0.435 395 I N 0.866 121.397 120.570 -0.066 0.000 2.127 395 I HA -0.306 3.866 4.170 0.002 0.000 0.241 395 I C 1.928 178.041 176.117 -0.007 0.000 1.075 395 I CA 1.254 62.543 61.300 -0.018 0.000 1.334 395 I CB -0.261 37.751 38.000 0.020 0.000 1.040 395 I HN 0.220 nan 8.210 nan 0.000 0.405 396 L N 0.346 121.536 121.223 -0.056 0.000 2.737 396 L HA -0.041 4.300 4.340 0.002 0.000 0.246 396 L C 1.720 178.634 176.870 0.073 0.000 1.153 396 L CA 0.174 55.011 54.840 -0.004 0.000 0.920 396 L CB -0.446 41.553 42.059 -0.100 0.000 1.090 396 L HN 0.186 nan 8.230 nan 0.000 0.430 397 S N -1.346 114.384 115.700 0.049 0.000 2.691 397 S HA -0.005 4.467 4.470 0.002 0.000 0.241 397 S C 1.868 176.501 174.600 0.054 0.000 1.077 397 S CA -0.233 58.017 58.200 0.082 0.000 0.900 397 S CB 0.253 63.493 63.200 0.067 0.000 0.805 397 S HN 0.265 nan 8.310 nan 0.000 0.529 398 K N 1.937 122.358 120.400 0.035 0.000 1.978 398 K HA -0.099 4.223 4.320 0.002 0.000 0.214 398 K C 1.025 177.647 176.600 0.037 0.000 1.049 398 K CA 1.496 57.800 56.287 0.030 0.000 0.939 398 K CB -0.362 32.151 32.500 0.021 0.000 0.721 398 K HN 0.166 nan 8.250 nan 0.000 0.441 399 E N 1.542 121.766 120.200 0.039 0.000 2.526 399 E HA -0.049 4.302 4.350 0.002 0.000 0.198 399 E C 0.864 177.492 176.600 0.046 0.000 1.091 399 E CA 0.339 56.764 56.400 0.041 0.000 0.880 399 E CB -0.177 29.548 29.700 0.041 0.000 0.873 399 E HN 0.440 nan 8.360 nan 0.000 0.527 400 S N -0.835 114.898 115.700 0.055 0.000 3.973 400 S HA -0.300 4.171 4.470 0.002 0.000 0.627 400 S C -0.171 174.476 174.600 0.080 0.000 2.126 400 S CA 0.748 58.986 58.200 0.063 0.000 4.069 400 S CB -0.872 62.360 63.200 0.053 0.000 0.220 400 S HN 0.385 nan 8.310 nan 0.000 0.739 401 V N 0.579 120.528 119.914 0.057 0.000 3.345 401 V HA -0.115 4.007 4.120 0.002 0.000 0.481 401 V C -0.241 175.919 176.094 0.109 0.000 0.682 401 V CA 0.738 63.070 62.300 0.053 0.000 2.024 401 V CB -1.577 30.282 31.823 0.059 0.000 2.475 401 V HN 0.970 nan 8.190 nan 0.000 0.501 402 N N 5.855 124.571 118.700 0.026 0.000 2.499 402 N HA 0.744 5.485 4.740 0.002 0.000 0.281 402 N C -0.342 175.231 175.510 0.105 0.000 1.098 402 N CA -0.298 52.740 53.050 -0.019 0.000 0.979 402 N CB 0.870 39.279 38.487 -0.131 0.000 1.121 402 N HN 0.798 nan 8.380 nan 0.000 0.466 403 W N 0.931 122.239 121.300 0.012 0.000 3.031 403 W HA 0.540 5.201 4.660 0.002 0.000 0.337 403 W C -1.289 175.246 176.519 0.026 0.000 1.187 403 W CA -0.958 56.418 57.345 0.052 0.000 1.166 403 W CB 0.692 30.184 29.460 0.052 0.000 1.437 403 W HN 0.505 nan 8.180 nan 0.000 0.551 404 Q N 0.861 120.787 119.800 0.209 0.000 2.418 404 Q HA 0.540 4.882 4.340 0.002 0.000 0.282 404 Q C -1.691 174.374 176.000 0.109 0.000 1.044 404 Q CA -0.692 55.008 55.803 -0.171 0.000 0.813 404 Q CB 2.629 31.159 28.738 -0.346 0.000 1.428 404 Q HN 0.380 nan 8.270 nan 0.000 0.402 405 T N 0.329 114.864 114.554 -0.031 0.000 2.867 405 T HA 0.811 5.163 4.350 0.002 0.000 0.282 405 T C -1.057 173.634 174.700 -0.015 0.000 1.000 405 T CA 0.072 62.234 62.100 0.103 0.000 1.042 405 T CB 1.154 70.132 68.868 0.184 0.000 0.973 405 T HN 0.739 nan 8.240 nan 0.000 0.465 406 A N 3.539 126.358 122.820 -0.002 0.000 2.532 406 A HA 0.849 5.170 4.320 0.002 0.000 0.290 406 A C -0.954 176.589 177.584 -0.069 0.000 1.143 406 A CA -0.745 51.275 52.037 -0.028 0.000 0.728 406 A CB 1.677 20.662 19.000 -0.025 0.000 1.317 406 A HN 0.795 nan 8.150 nan 0.000 0.414 407 E N -0.178 119.995 120.200 -0.046 0.000 2.314 407 E HA 0.453 4.805 4.350 0.002 0.000 0.272 407 E C -1.868 174.726 176.600 -0.011 0.000 0.884 407 E CA -0.769 55.598 56.400 -0.055 0.000 0.753 407 E CB 1.878 31.577 29.700 -0.003 0.000 1.213 407 E HN 0.532 nan 8.360 nan 0.000 0.432 408 L N 4.291 125.511 121.223 -0.004 0.000 2.401 408 L HA 0.396 4.737 4.340 0.002 0.000 0.283 408 L C 0.087 176.965 176.870 0.013 0.000 1.151 408 L CA 1.168 56.005 54.840 -0.004 0.000 0.942 408 L CB -0.142 41.910 42.059 -0.013 0.000 1.283 408 L HN 0.691 nan 8.230 nan 0.000 0.442 409 G N 3.738 112.549 108.800 0.018 0.000 2.757 409 G HA2 -0.247 3.714 3.960 0.002 0.000 0.686 409 G HA3 -0.247 3.714 3.960 0.002 0.000 0.686 409 G C -0.429 174.502 174.900 0.052 0.000 1.452 409 G CA -0.233 44.884 45.100 0.028 0.000 0.922 409 G HN 0.956 nan 8.290 nan 0.000 0.588 410 K N 1.880 122.315 120.400 0.059 0.000 2.319 410 K HA 0.385 4.706 4.320 0.002 0.000 0.277 410 K C 1.678 178.312 176.600 0.057 0.000 1.111 410 K CA -0.212 56.114 56.287 0.066 0.000 1.093 410 K CB 0.359 32.899 32.500 0.065 0.000 0.910 410 K HN 1.302 nan 8.250 nan 0.000 0.452 411 V N 1.797 121.753 119.914 0.070 0.000 0.689 411 V HA -0.450 3.672 4.120 0.002 0.000 0.092 411 V C 0.999 177.119 176.094 0.044 0.000 0.824 411 V CA 2.104 64.442 62.300 0.063 0.000 3.107 411 V CB -0.844 31.009 31.823 0.050 0.000 0.218 411 V HN 0.985 nan 8.190 nan 0.000 0.142 412 D N 0.678 121.096 120.400 0.031 0.000 2.924 412 D HA 0.023 4.665 4.640 0.002 0.000 0.239 412 D C 1.211 177.521 176.300 0.017 0.000 1.198 412 D CA 0.400 54.412 54.000 0.020 0.000 0.958 412 D CB 0.361 41.170 40.800 0.014 0.000 1.169 412 D HN 0.447 nan 8.370 nan 0.000 0.438 413 Q N -0.257 119.555 119.800 0.019 0.000 2.263 413 Q HA 0.203 4.544 4.340 0.002 0.000 0.218 413 Q C 1.089 177.089 176.000 -0.001 0.000 0.992 413 Q CA 0.236 56.045 55.803 0.009 0.000 0.844 413 Q CB -0.381 28.363 28.738 0.012 0.000 1.126 413 Q HN 0.271 nan 8.270 nan 0.000 0.547 414 G N -0.469 108.328 108.800 -0.006 0.000 2.502 414 G HA2 0.522 4.484 3.960 0.002 0.000 0.305 414 G HA3 0.522 4.484 3.960 0.002 0.000 0.305 414 G C -0.355 174.540 174.900 -0.008 0.000 1.190 414 G CA 0.090 45.180 45.100 -0.017 0.000 0.933 414 G HN 0.293 nan 8.290 nan 0.000 0.503 415 G N -1.826 106.965 108.800 -0.014 0.000 2.461 415 G HA2 0.702 4.664 3.960 0.002 0.000 0.329 415 G HA3 0.702 4.664 3.960 0.002 0.000 0.329 415 G C -0.214 174.682 174.900 -0.007 0.000 1.170 415 G CA -0.024 45.072 45.100 -0.007 0.000 0.935 415 G HN 1.060 nan 8.290 nan 0.000 0.492 416 G N -2.296 106.507 108.800 0.004 0.000 2.694 416 G HA2 0.755 4.717 3.960 0.002 0.000 0.290 416 G HA3 0.755 4.717 3.960 0.002 0.000 0.290 416 G C -0.607 174.305 174.900 0.019 0.000 1.386 416 G CA -0.245 44.861 45.100 0.010 0.000 0.872 416 G HN 1.664 nan 8.290 nan 0.000 0.475 417 G N -0.087 108.733 108.800 0.033 0.000 2.213 417 G HA2 0.559 4.520 3.960 0.002 0.000 0.249 417 G HA3 0.559 4.520 3.960 0.002 0.000 0.249 417 G C -0.356 174.593 174.900 0.082 0.000 2.618 417 G CA 0.300 45.440 45.100 0.067 0.000 0.788 417 G HN 1.242 nan 8.290 nan 0.000 0.498 418 T N -0.200 114.417 114.554 0.105 0.000 2.927 418 T HA 0.602 4.953 4.350 0.002 0.000 0.281 418 T C 1.654 176.380 174.700 0.044 0.000 0.998 418 T CA -0.468 61.670 62.100 0.063 0.000 1.019 418 T CB 1.502 70.395 68.868 0.042 0.000 1.061 418 T HN 1.130 nan 8.240 nan 0.000 0.518 419 I N -0.836 119.696 120.570 -0.062 0.000 3.620 419 I HA 0.367 4.538 4.170 0.002 0.000 0.305 419 I C 1.865 177.828 176.117 -0.257 0.000 1.243 419 I CA -0.305 60.860 61.300 -0.224 0.000 1.196 419 I CB -0.802 37.094 38.000 -0.175 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.954 124.701 122.820 -0.122 0.000 1.929 420 A HA -0.173 4.149 4.320 0.002 0.000 0.216 420 A C 2.186 179.720 177.584 -0.083 0.000 1.176 420 A CA 1.545 53.533 52.037 -0.082 0.000 0.628 420 A CB -0.870 18.130 19.000 -0.001 0.000 0.816 420 A HN 0.779 nan 8.150 nan 0.000 0.444 421 Y N -0.764 119.505 120.300 -0.052 0.000 2.373 421 Y HA 0.054 4.606 4.550 0.003 0.000 0.293 421 Y C 1.651 177.497 175.900 -0.089 0.000 1.129 421 Y CA 0.707 58.772 58.100 -0.058 0.000 1.226 421 Y CB -0.705 37.727 38.460 -0.046 0.000 1.000 421 Y HN 0.205 nan 8.280 nan 0.000 0.549 422 I N 0.424 120.481 120.570 -0.856 0.000 2.264 422 I HA -0.275 3.896 4.170 0.002 0.000 0.248 422 I C 2.104 178.012 176.117 -0.348 0.000 1.111 422 I CA 1.552 62.468 61.300 -0.639 0.000 1.382 422 I CB -0.273 37.349 38.000 -0.630 0.000 1.060 422 I HN 0.330 nan 8.210 nan 0.000 0.418 423 L N -0.119 120.947 121.223 -0.261 0.000 2.463 423 L HA 0.137 4.478 4.340 0.002 0.000 0.219 423 L C 2.604 179.453 176.870 -0.035 0.000 1.088 423 L CA 0.353 55.111 54.840 -0.137 0.000 0.849 423 L CB -0.273 41.682 42.059 -0.174 0.000 1.012 423 L HN 0.131 nan 8.230 nan 0.000 0.468 424 A N -0.231 122.552 122.820 -0.061 0.000 2.172 424 A HA -0.217 4.105 4.320 0.002 0.000 0.216 424 A C 2.054 179.630 177.584 -0.012 0.000 1.154 424 A CA 1.159 53.189 52.037 -0.012 0.000 0.701 424 A CB -0.408 18.594 19.000 0.003 0.000 0.789 424 A HN 0.438 nan 8.150 nan 0.000 0.465 425 E N -1.285 118.850 120.200 -0.109 0.000 2.331 425 E HA -0.214 4.137 4.350 0.002 0.000 0.199 425 E C 1.072 177.573 176.600 -0.166 0.000 1.008 425 E CA 1.122 57.421 56.400 -0.168 0.000 0.843 425 E CB -0.178 29.340 29.700 -0.303 0.000 0.761 425 E HN 0.862 nan 8.360 nan 0.000 0.507 426 Y N -1.487 118.839 120.300 0.044 0.000 2.420 426 Y HA 0.118 4.670 4.550 0.003 0.000 0.292 426 Y C 1.766 177.783 175.900 0.194 0.000 1.119 426 Y CA 0.435 58.602 58.100 0.112 0.000 1.229 426 Y CB 0.940 39.475 38.460 0.126 0.000 1.026 426 Y HN 0.205 nan 8.280 nan 0.000 0.554 427 G N -0.613 108.322 108.800 0.224 0.000 2.205 427 G HA2 -0.205 3.757 3.960 0.002 0.000 0.180 427 G HA3 -0.205 3.757 3.960 0.002 0.000 0.180 427 G C 0.226 175.017 174.900 -0.182 0.000 1.004 427 G CA -0.373 44.785 45.100 0.097 0.000 0.670 427 G HN 0.075 nan 8.290 nan 0.000 0.496 428 M N 0.477 120.037 119.600 -0.066 0.000 2.198 428 M HA 0.252 4.734 4.480 0.002 0.000 0.292 428 M C 0.572 176.735 176.300 -0.228 0.000 1.150 428 M CA 0.622 55.840 55.300 -0.138 0.000 1.168 428 M CB 0.173 32.745 32.600 -0.046 0.000 1.388 428 M HN -0.025 nan 8.290 nan 0.000 0.447 429 Q N 1.840 121.428 119.800 -0.353 0.000 2.509 429 Q HA 0.412 4.753 4.340 0.002 0.000 0.236 429 Q C -1.195 174.400 176.000 -0.675 0.000 1.073 429 Q CA -0.184 55.231 55.803 -0.646 0.000 0.867 429 Q CB 0.681 28.772 28.738 -1.077 0.000 1.181 429 Q HN 0.438 nan 8.270 nan 0.000 0.526 430 V N 2.839 122.586 119.914 -0.279 0.000 2.975 430 V HA 0.666 4.787 4.120 0.002 0.000 0.318 430 V C 0.085 176.241 176.094 0.103 0.000 1.077 430 V CA -0.908 61.352 62.300 -0.067 0.000 1.000 430 V CB 2.306 34.103 31.823 -0.043 0.000 1.066 430 V HN 0.659 nan 8.190 nan 0.000 0.452 431 I N 0.150 120.802 120.570 0.136 0.000 2.828 431 I HA 0.381 4.553 4.170 0.002 0.000 0.295 431 I C -1.569 174.538 176.117 -0.017 0.000 1.459 431 I CA -0.414 60.965 61.300 0.132 0.000 1.015 431 I CB 2.426 40.585 38.000 0.265 0.000 1.345 431 I HN 0.583 nan 8.210 nan 0.000 0.449 432 D N 5.807 126.181 120.400 -0.044 0.000 2.277 432 D HA 0.364 5.005 4.640 0.002 0.000 0.249 432 D C -0.756 175.380 176.300 -0.273 0.000 1.134 432 D CA 0.120 54.050 54.000 -0.117 0.000 0.863 432 D CB 1.375 42.139 40.800 -0.060 0.000 1.143 432 D HN 0.416 nan 8.370 nan 0.000 0.458 433 C N 1.080 120.202 119.300 -0.296 0.000 3.017 433 C HA 0.977 5.439 4.460 0.002 0.000 0.380 433 C C 0.617 175.501 174.990 -0.176 0.000 1.583 433 C CA -0.227 58.552 59.018 -0.399 0.000 1.616 433 C CB 1.447 28.936 27.740 -0.417 0.000 2.145 433 C HN 0.833 nan 8.230 nan 0.000 0.466 434 G N -0.534 108.188 108.800 -0.130 0.000 2.347 434 G HA2 0.331 4.292 3.960 0.002 0.000 0.477 434 G HA3 0.331 4.292 3.960 0.002 0.000 0.477 434 G C -1.547 173.309 174.900 -0.072 0.000 1.349 434 G CA -0.331 44.735 45.100 -0.056 0.000 1.000 434 G HN 0.830 nan 8.290 nan 0.000 0.605 435 V N 0.188 120.073 119.914 -0.048 0.000 2.863 435 V HA 0.756 4.877 4.120 0.002 0.000 0.307 435 V C 1.176 177.256 176.094 -0.023 0.000 1.061 435 V CA -0.010 62.268 62.300 -0.037 0.000 1.024 435 V CB 1.490 33.299 31.823 -0.023 0.000 1.049 435 V HN 1.979 nan 8.190 nan 0.000 0.471 436 A N 3.598 126.413 122.820 -0.008 0.000 2.289 436 A HA 0.739 5.060 4.320 0.002 0.000 0.298 436 A C -0.508 177.075 177.584 -0.002 0.000 1.208 436 A CA -0.365 51.667 52.037 -0.008 0.000 0.845 436 A CB 0.098 19.101 19.000 0.005 0.000 1.125 436 A HN 0.752 nan 8.150 nan 0.000 0.517 437 L N 1.422 122.633 121.223 -0.019 0.000 2.298 437 L HA 0.598 4.940 4.340 0.002 0.000 0.268 437 L C -0.841 176.009 176.870 -0.034 0.000 1.010 437 L CA -1.084 53.743 54.840 -0.020 0.000 0.812 437 L CB 1.573 43.615 42.059 -0.027 0.000 1.331 437 L HN 0.553 nan 8.230 nan 0.000 0.450 438 L N 1.994 123.193 121.223 -0.040 0.000 2.346 438 L HA 0.443 4.784 4.340 0.002 0.000 0.276 438 L C -0.231 176.606 176.870 -0.054 0.000 1.006 438 L CA -0.165 54.643 54.840 -0.053 0.000 0.817 438 L CB 1.331 43.351 42.059 -0.064 0.000 1.272 438 L HN 0.828 nan 8.230 nan 0.000 0.421 442 A N 1.250 124.190 122.820 0.199 0.000 2.294 442 A HA 0.460 4.781 4.320 0.002 0.000 0.330 442 A C -1.758 175.849 177.584 0.038 0.000 1.133 442 A CA -1.510 50.608 52.037 0.135 0.000 0.836 442 A CB 0.908 19.950 19.000 0.071 0.000 1.190 442 A HN -0.071 nan 8.150 nan 0.000 0.492 443 P HA -0.081 nan 4.420 nan 0.000 0.219 443 P C -0.657 176.331 177.300 -0.521 0.000 1.146 443 P CA 1.310 64.085 63.100 -0.541 0.000 0.808 443 P CB 0.102 31.271 31.700 -0.885 0.000 0.779 444 W N 0.093 121.350 121.300 -0.072 0.000 2.587 444 W HA 0.338 4.999 4.660 0.002 0.000 0.324 444 W C -0.190 176.299 176.519 -0.051 0.000 1.008 444 W CA -0.560 56.763 57.345 -0.036 0.000 1.265 444 W CB 1.230 30.659 29.460 -0.051 0.000 1.328 444 W HN -0.254 nan 8.180 nan 0.000 0.432 445 E N 2.873 123.141 120.200 0.113 0.000 2.222 445 E HA 0.679 5.031 4.350 0.002 0.000 0.267 445 E C -0.506 176.104 176.600 0.016 0.000 0.963 445 E CA -0.986 55.435 56.400 0.035 0.000 0.837 445 E CB 2.208 31.904 29.700 -0.007 0.000 1.183 445 E HN 0.273 nan 8.360 nan 0.000 0.403 446 I N 1.245 121.785 120.570 -0.050 0.000 2.603 446 I HA 0.366 4.537 4.170 0.002 0.000 0.300 446 I C -0.409 175.700 176.117 -0.013 0.000 1.017 446 I CA -0.581 60.665 61.300 -0.091 0.000 1.098 446 I CB 1.877 39.713 38.000 -0.273 0.000 1.279 446 I HN 0.527 nan 8.210 nan 0.000 0.437 447 S N 2.239 117.966 115.700 0.045 0.000 2.579 447 S HA 0.455 4.927 4.470 0.002 0.000 0.272 447 S C -0.815 173.872 174.600 0.145 0.000 1.141 447 S CA -0.796 57.452 58.200 0.081 0.000 0.843 447 S CB 1.852 65.098 63.200 0.076 0.000 1.122 447 S HN 0.523 nan 8.310 nan 0.000 0.468 448 S N 0.508 116.302 115.700 0.157 0.000 2.452 448 S HA 0.293 4.764 4.470 0.002 0.000 0.284 448 S C 0.985 175.710 174.600 0.209 0.000 1.171 448 S CA -0.707 57.637 58.200 0.240 0.000 1.064 448 S CB 0.243 63.594 63.200 0.252 0.000 0.967 448 S HN 0.706 nan 8.310 nan 0.000 0.484 449 K N 3.671 124.255 120.400 0.306 0.000 2.074 449 K HA -0.173 4.149 4.320 0.002 0.000 0.209 449 K C 2.266 178.830 176.600 -0.059 0.000 1.048 449 K CA 1.551 57.991 56.287 0.254 0.000 0.926 449 K CB -0.399 32.394 32.500 0.488 0.000 0.713 449 K HN 0.719 nan 8.250 nan 0.000 0.444 450 A N 2.259 124.970 122.820 -0.182 0.000 1.883 450 A HA -0.240 4.082 4.320 0.002 0.000 0.217 450 A C 1.759 179.178 177.584 -0.276 0.000 1.186 450 A CA 2.033 53.689 52.037 -0.636 0.000 0.624 450 A CB -0.463 17.970 19.000 -0.946 0.000 0.822 450 A HN 0.217 nan 8.150 nan 0.000 0.444 451 D N 0.094 120.432 120.400 -0.104 0.000 2.097 451 D HA -0.128 4.514 4.640 0.002 0.000 0.195 451 D C 1.968 178.220 176.300 -0.081 0.000 0.989 451 D CA 1.399 55.361 54.000 -0.064 0.000 0.827 451 D CB -0.450 40.349 40.800 -0.002 0.000 0.966 451 D HN 0.544 nan 8.370 nan 0.000 0.456 452 I N 0.462 121.009 120.570 -0.038 0.000 2.087 452 I HA -0.364 3.807 4.170 0.002 0.000 0.240 452 I C 2.474 178.561 176.117 -0.049 0.000 1.054 452 I CA 1.399 62.692 61.300 -0.011 0.000 1.311 452 I CB -0.569 37.477 38.000 0.077 0.000 1.024 452 I HN 0.002 nan 8.210 nan 0.000 0.402 453 Y N 1.883 122.021 120.300 -0.270 0.000 2.030 453 Y HA -0.363 4.188 4.550 0.002 0.000 0.274 453 Y C 2.592 178.348 175.900 -0.240 0.000 1.153 453 Y CA 2.281 60.175 58.100 -0.342 0.000 1.115 453 Y CB -0.672 37.251 38.460 -0.895 0.000 0.969 453 Y HN 0.115 nan 8.280 nan 0.000 0.488 454 E N -0.476 119.566 120.200 -0.263 0.000 2.086 454 E HA -0.226 4.126 4.350 0.002 0.000 0.200 454 E C 2.247 178.680 176.600 -0.279 0.000 1.012 454 E CA 2.539 58.787 56.400 -0.253 0.000 0.812 454 E CB -0.674 28.966 29.700 -0.099 0.000 0.743 454 E HN 0.560 nan 8.360 nan 0.000 0.453 455 T N 0.256 114.643 114.554 -0.278 0.000 2.635 455 T HA -0.240 4.112 4.350 0.002 0.000 0.267 455 T C 1.771 176.085 174.700 -0.644 0.000 1.040 455 T CA 1.779 63.612 62.100 -0.446 0.000 1.156 455 T CB -0.312 68.289 68.868 -0.445 0.000 0.863 455 T HN 0.208 nan 8.240 nan 0.000 0.430 456 K N 0.874 121.004 120.400 -0.450 0.000 2.020 456 K HA -0.202 4.120 4.320 0.002 0.000 0.212 456 K C 2.112 178.578 176.600 -0.224 0.000 1.050 456 K CA 1.789 57.895 56.287 -0.302 0.000 0.929 456 K CB -0.219 32.206 32.500 -0.126 0.000 0.714 456 K HN 0.224 nan 8.250 nan 0.000 0.443 457 N N 0.233 118.755 118.700 -0.296 0.000 2.137 457 N HA -0.148 4.594 4.740 0.002 0.000 0.190 457 N C 1.856 177.311 175.510 -0.092 0.000 1.017 457 N CA 1.438 54.359 53.050 -0.214 0.000 0.859 457 N CB -0.739 37.546 38.487 -0.336 0.000 1.002 457 N HN 0.447 nan 8.380 nan 0.000 0.428 458 G N 0.058 108.779 108.800 -0.130 0.000 2.418 458 G HA2 -0.214 3.748 3.960 0.002 0.000 0.217 458 G HA3 -0.214 3.748 3.960 0.002 0.000 0.217 458 G C 1.444 176.422 174.900 0.130 0.000 1.158 458 G CA 0.401 45.493 45.100 -0.014 0.000 0.771 458 G HN 0.385 nan 8.290 nan 0.000 0.545 459 Y N 1.744 122.034 120.300 -0.017 0.000 2.109 459 Y HA -0.209 4.343 4.550 0.002 0.000 0.285 459 Y C 3.476 179.439 175.900 0.105 0.000 1.131 459 Y CA 1.059 59.170 58.100 0.018 0.000 1.121 459 Y CB -0.261 38.194 38.460 -0.008 0.000 0.987 459 Y HN 0.352 nan 8.280 nan 0.000 0.495 460 S N 0.910 116.745 115.700 0.225 0.000 2.387 460 S HA -0.255 4.216 4.470 0.002 0.000 0.230 460 S C 1.772 176.456 174.600 0.140 0.000 1.035 460 S CA 0.953 59.237 58.200 0.140 0.000 1.014 460 S CB -0.843 62.396 63.200 0.065 0.000 0.836 460 S HN 0.359 nan 8.310 nan 0.000 0.466 461 A N -0.300 122.603 122.820 0.138 0.000 2.281 461 A HA 0.437 4.758 4.320 0.002 0.000 0.231 461 A C 0.846 178.566 177.584 0.226 0.000 1.317 461 A CA -0.031 52.084 52.037 0.130 0.000 0.959 461 A CB -1.022 18.033 19.000 0.091 0.000 0.900 461 A HN 0.585 nan 8.150 nan 0.000 0.497 462 F N -0.299 119.681 119.950 0.050 0.000 2.775 462 F HA 0.249 4.778 4.527 0.003 0.000 0.313 462 F C 1.136 176.957 175.800 0.035 0.000 1.121 462 F CA -0.580 57.448 58.000 0.047 0.000 1.206 462 F CB 0.128 39.170 39.000 0.071 0.000 1.052 462 F HN 0.256 nan 8.300 nan 0.000 0.524 463 L N -0.854 120.378 121.223 0.015 0.000 2.102 463 L HA 0.306 4.648 4.340 0.002 0.000 0.202 463 L C -0.199 176.607 176.870 -0.108 0.000 1.076 463 L CA 0.842 55.649 54.840 -0.055 0.000 0.761 463 L CB -0.595 41.465 42.059 0.002 0.000 0.921 463 L HN -0.070 nan 8.230 nan 0.000 0.444 464 N N 1.142 119.801 118.700 -0.068 0.000 2.443 464 N HA 0.301 5.043 4.740 0.002 0.000 0.295 464 N C -0.942 174.522 175.510 -0.077 0.000 1.076 464 N CA -0.604 52.406 53.050 -0.067 0.000 0.919 464 N CB 0.673 39.143 38.487 -0.029 0.000 1.176 464 N HN 0.313 nan 8.380 nan 0.000 0.487 465 N N 0.000 118.652 118.700 -0.080 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 465 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667