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_A 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 0.000 176.848 176.870 -0.036 0.000 1.165 5 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 5 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 6 L N 1.489 122.687 121.223 -0.042 0.000 2.436 6 L HA 0.519 4.860 4.340 0.002 0.000 0.265 6 L C -0.071 176.748 176.870 -0.084 0.000 1.168 6 L CA -0.172 54.639 54.840 -0.049 0.000 0.815 6 L CB 0.540 42.574 42.059 -0.042 0.000 1.109 6 L HN 0.529 nan 8.230 nan 0.000 0.462 7 K N 2.196 122.534 120.400 -0.104 0.000 2.389 7 K HA 0.256 4.577 4.320 0.002 0.000 0.261 7 K C -0.593 175.856 176.600 -0.251 0.000 1.014 7 K CA -0.312 55.850 56.287 -0.208 0.000 0.920 7 K CB 0.994 33.352 32.500 -0.237 0.000 1.149 7 K HN 0.514 nan 8.250 nan 0.000 0.444 8 E N 2.732 122.773 120.200 -0.266 0.000 2.250 8 E HA 0.177 4.528 4.350 0.002 0.000 0.265 8 E C -0.565 175.817 176.600 -0.363 0.000 1.033 8 E CA -0.522 55.758 56.400 -0.200 0.000 0.888 8 E CB 0.663 30.285 29.700 -0.132 0.000 1.151 8 E HN 0.676 nan 8.360 nan 0.000 0.412 9 Y N 1.673 121.853 120.300 -0.199 0.000 2.467 9 Y HA 0.216 4.767 4.550 0.002 0.000 0.250 9 Y C 0.210 175.972 175.900 -0.230 0.000 1.155 9 Y CA -0.184 57.763 58.100 -0.255 0.000 1.249 9 Y CB 0.457 38.767 38.460 -0.250 0.000 1.146 9 Y HN 0.574 nan 8.280 nan 0.000 0.524 10 K N 0.296 120.650 120.400 -0.077 0.000 1.903 10 K HA -0.343 3.978 4.320 0.002 0.000 0.489 10 K C -0.470 176.099 176.600 -0.051 0.000 1.748 10 K CA 1.259 57.498 56.287 -0.080 0.000 0.898 10 K CB -0.716 31.712 32.500 -0.121 0.000 1.381 10 K HN 0.402 nan 8.250 nan 0.000 0.745 11 N N -1.747 116.921 118.700 -0.052 0.000 2.416 11 N HA 0.592 5.333 4.740 0.002 0.000 0.276 11 N C -0.120 175.325 175.510 -0.109 0.000 1.261 11 N CA 0.093 53.135 53.050 -0.015 0.000 0.790 11 N CB 1.864 40.394 38.487 0.072 0.000 1.554 11 N HN 0.477 nan 8.380 nan 0.000 0.481 12 A N 0.750 123.464 122.820 -0.178 0.000 1.872 12 A HA 0.098 4.419 4.320 0.002 0.000 0.214 12 A C 0.228 177.355 177.584 -0.762 0.000 1.187 12 A CA 0.705 52.411 52.037 -0.551 0.000 0.614 12 A CB -0.764 17.886 19.000 -0.584 0.000 0.826 12 A HN 0.667 nan 8.150 nan 0.000 0.442 13 W N -0.309 120.900 121.300 -0.152 0.000 1.645 13 W HA 0.313 4.974 4.660 0.001 0.000 0.351 13 W C 1.161 177.661 176.519 -0.032 0.000 1.568 13 W CA 0.452 57.823 57.345 0.043 0.000 1.739 13 W CB 0.036 29.594 29.460 0.163 0.000 1.441 13 W HN 0.504 nan 8.180 nan 0.000 0.759 14 D N -1.302 119.293 120.400 0.326 0.000 4.365 14 D HA -0.389 4.253 4.640 0.002 0.000 0.198 14 D C 1.642 178.014 176.300 0.120 0.000 0.997 14 D CA 2.120 56.222 54.000 0.169 0.000 2.182 14 D CB -1.515 39.344 40.800 0.099 0.000 1.147 14 D HN 0.428 nan 8.370 nan 0.000 0.409 15 K N 1.367 121.780 120.400 0.021 0.000 2.089 15 K HA -0.206 4.115 4.320 0.002 0.000 0.210 15 K C 1.954 178.614 176.600 0.100 0.000 1.048 15 K CA 1.655 57.937 56.287 -0.009 0.000 0.926 15 K CB -0.438 31.981 32.500 -0.134 0.000 0.714 15 K HN 0.323 nan 8.250 nan 0.000 0.448 16 Y N 1.047 121.432 120.300 0.140 0.000 2.285 16 Y HA -0.199 4.352 4.550 0.002 0.000 0.227 16 Y C 1.986 177.979 175.900 0.155 0.000 1.003 16 Y CA 1.313 59.520 58.100 0.178 0.000 1.003 16 Y CB -1.229 37.386 38.460 0.257 0.000 0.994 16 Y HN 0.340 nan 8.280 nan 0.000 0.500 17 D N -1.724 118.914 120.400 0.397 0.000 3.910 17 D HA -0.411 4.230 4.640 0.002 0.000 0.153 17 D C 0.980 177.372 176.300 0.153 0.000 0.802 17 D CA 2.613 56.745 54.000 0.220 0.000 1.009 17 D CB -0.965 39.935 40.800 0.167 0.000 0.453 17 D HN 0.509 nan 8.370 nan 0.000 0.422 18 D N -1.300 119.172 120.400 0.119 0.000 2.921 18 D HA -0.327 4.314 4.640 0.002 0.000 0.202 18 D C 0.862 177.193 176.300 0.051 0.000 1.082 18 D CA 2.333 56.386 54.000 0.089 0.000 1.014 18 D CB -0.335 40.534 40.800 0.115 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.761 117.661 120.400 0.036 0.000 3.507 19 K HA -0.324 3.997 4.320 0.002 0.000 0.287 19 K C 1.403 177.985 176.600 -0.030 0.000 0.922 19 K CA 2.334 58.620 56.287 -0.002 0.000 1.216 19 K CB -1.585 30.916 32.500 0.001 0.000 1.428 19 K HN 0.574 nan 8.250 nan 0.000 0.453 20 Q N -0.029 119.765 119.800 -0.010 0.000 2.103 20 Q HA 0.239 4.580 4.340 0.002 0.000 0.193 20 Q C 1.907 177.871 176.000 -0.060 0.000 0.986 20 Q CA 0.829 56.619 55.803 -0.022 0.000 0.834 20 Q CB -0.122 28.628 28.738 0.019 0.000 0.915 20 Q HN 0.196 nan 8.270 nan 0.000 0.483 21 L N 1.374 122.596 121.223 -0.001 0.000 2.058 21 L HA -0.365 3.976 4.340 0.002 0.000 0.226 21 L C 2.491 179.192 176.870 -0.281 0.000 1.089 21 L CA 1.756 56.578 54.840 -0.030 0.000 0.799 21 L CB -0.615 41.538 42.059 0.157 0.000 0.900 21 L HN 0.242 nan 8.230 nan 0.000 0.442 22 K N -0.394 119.837 120.400 -0.283 0.000 1.977 22 K HA -0.282 4.040 4.320 0.002 0.000 0.218 22 K C 2.065 178.175 176.600 -0.817 0.000 1.051 22 K CA 2.065 57.949 56.287 -0.671 0.000 0.953 22 K CB -0.297 32.040 32.500 -0.272 0.000 0.727 22 K HN 0.158 nan 8.250 nan 0.000 0.445 23 E N 0.742 120.694 120.200 -0.412 0.000 2.147 23 E HA -0.178 4.173 4.350 0.002 0.000 0.199 23 E C 1.520 177.937 176.600 -0.306 0.000 1.005 23 E CA 1.136 57.347 56.400 -0.315 0.000 0.810 23 E CB -0.009 29.584 29.700 -0.178 0.000 0.736 23 E HN 0.061 nan 8.360 nan 0.000 0.460 24 V N 0.795 120.546 119.914 -0.272 0.000 3.440 24 V HA -0.127 3.995 4.120 0.002 0.000 0.274 24 V C 1.098 177.105 176.094 -0.145 0.000 1.207 24 V CA 1.659 63.869 62.300 -0.151 0.000 1.183 24 V CB -1.096 30.693 31.823 -0.056 0.000 0.837 24 V HN 0.490 nan 8.190 nan 0.000 0.532 25 F N -2.162 117.563 119.950 -0.374 0.000 2.532 25 F HA 0.502 5.030 4.527 0.002 0.000 0.372 25 F C 1.830 177.526 175.800 -0.174 0.000 0.806 25 F CA 0.238 58.036 58.000 -0.337 0.000 0.992 25 F CB -0.419 38.101 39.000 -0.800 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.796 124.049 122.820 -0.945 0.000 1.927 26 A HA -0.096 4.225 4.320 0.002 0.000 0.220 26 A C 1.995 179.483 177.584 -0.160 0.000 1.185 26 A CA 2.693 54.447 52.037 -0.472 0.000 0.639 26 A CB -0.985 17.709 19.000 -0.509 0.000 0.820 26 A HN 0.570 nan 8.150 nan 0.000 0.451 27 L N -2.581 118.531 121.223 -0.185 0.000 2.672 27 L HA 0.217 4.558 4.340 0.002 0.000 0.236 27 L C 2.413 179.265 176.870 -0.030 0.000 1.092 27 L CA 0.277 55.037 54.840 -0.133 0.000 0.887 27 L CB -0.185 41.738 42.059 -0.226 0.000 1.168 27 L HN 0.432 nan 8.230 nan 0.000 0.502 28 G N 0.517 109.313 108.800 -0.006 0.000 2.844 28 G HA2 -0.253 3.708 3.960 0.002 0.000 0.211 28 G HA3 -0.253 3.708 3.960 0.002 0.000 0.211 28 G C 0.989 176.045 174.900 0.261 0.000 1.368 28 G CA 1.074 46.244 45.100 0.117 0.000 0.815 28 G HN 0.177 nan 8.290 nan 0.000 0.649 29 D N -0.010 120.571 120.400 0.302 0.000 2.144 29 D HA -0.052 4.589 4.640 0.002 0.000 0.200 29 D C 1.665 178.159 176.300 0.323 0.000 0.978 29 D CA 0.254 54.459 54.000 0.342 0.000 0.833 29 D CB -0.124 40.877 40.800 0.334 0.000 0.961 29 D HN 0.004 nan 8.370 nan 0.000 0.470 30 R N 0.379 121.053 120.500 0.290 0.000 3.152 30 R HA -0.003 4.338 4.340 0.002 0.000 0.209 30 R C -0.344 176.166 176.300 0.350 0.000 1.649 30 R CA 0.161 56.416 56.100 0.258 0.000 1.185 30 R CB -1.077 29.296 30.300 0.122 0.000 1.258 30 R HN 0.133 nan 8.270 nan 0.000 0.656 31 F N 1.492 121.604 119.950 0.270 0.000 1.754 31 F HA -0.005 4.523 4.527 0.002 0.000 0.250 31 F C 0.584 176.521 175.800 0.230 0.000 1.263 31 F CA 0.123 58.301 58.000 0.297 0.000 1.254 31 F CB -0.207 38.890 39.000 0.163 0.000 2.053 31 F HN 0.135 nan 8.300 nan 0.000 0.112 32 K N 1.530 122.086 120.400 0.261 0.000 1.969 32 K HA -0.115 4.207 4.320 0.002 0.000 0.216 32 K C 1.763 178.217 176.600 -0.243 0.000 1.048 32 K CA 2.187 58.526 56.287 0.088 0.000 0.948 32 K CB -1.106 31.633 32.500 0.397 0.000 0.726 32 K HN 0.521 nan 8.250 nan 0.000 0.442 33 N N -0.266 118.244 118.700 -0.318 0.000 2.013 33 N HA -0.226 4.515 4.740 0.002 0.000 0.195 33 N C 1.870 177.255 175.510 -0.208 0.000 1.051 33 N CA 1.489 54.201 53.050 -0.565 0.000 0.851 33 N CB -0.258 38.135 38.487 -0.156 0.000 1.044 33 N HN 0.130 nan 8.380 nan 0.000 0.422 34 F N 1.626 121.519 119.950 -0.096 0.000 2.167 34 F HA -0.215 4.313 4.527 0.002 0.000 0.301 34 F C 2.020 177.781 175.800 -0.065 0.000 1.066 34 F CA 1.394 59.384 58.000 -0.017 0.000 1.285 34 F CB -0.256 38.794 39.000 0.084 0.000 1.032 34 F HN 0.200 nan 8.300 nan 0.000 0.495 35 I N -1.682 118.711 120.570 -0.295 0.000 3.265 35 I HA -0.112 4.060 4.170 0.002 0.000 0.282 35 I C 2.424 178.361 176.117 -0.301 0.000 1.207 35 I CA 0.759 61.827 61.300 -0.385 0.000 1.449 35 I CB -0.231 37.573 38.000 -0.326 0.000 1.121 35 I HN 0.179 nan 8.210 nan 0.000 0.442 36 S N 2.298 117.805 115.700 -0.322 0.000 2.359 36 S HA -0.214 4.257 4.470 0.002 0.000 0.222 36 S C 1.471 175.945 174.600 -0.209 0.000 1.038 36 S CA 2.041 60.069 58.200 -0.286 0.000 1.051 36 S CB -0.517 62.390 63.200 -0.488 0.000 0.944 36 S HN 0.665 nan 8.310 nan 0.000 0.433 37 N N 0.536 119.107 118.700 -0.215 0.000 2.542 37 N HA 0.051 4.792 4.740 0.002 0.000 0.234 37 N C 0.663 176.093 175.510 -0.133 0.000 1.257 37 N CA 0.430 53.392 53.050 -0.147 0.000 0.883 37 N CB -0.836 37.570 38.487 -0.134 0.000 1.197 37 N HN 0.461 nan 8.380 nan 0.000 0.488 38 C N -0.751 118.460 119.300 -0.148 0.000 2.854 38 C HA 0.255 4.716 4.460 0.002 0.000 0.524 38 C C 1.603 176.557 174.990 -0.059 0.000 1.332 38 C CA -0.290 58.653 59.018 -0.124 0.000 2.553 38 C CB 0.322 27.936 27.740 -0.211 0.000 3.360 38 C HN 0.364 nan 8.230 nan 0.000 0.541 39 K N 1.736 122.093 120.400 -0.072 0.000 2.410 39 K HA 0.155 4.476 4.320 0.002 0.000 0.200 39 K C -0.529 176.069 176.600 -0.004 0.000 1.023 39 K CA 0.564 56.836 56.287 -0.026 0.000 1.149 39 K CB 0.200 32.670 32.500 -0.050 0.000 0.859 39 K HN 0.589 nan 8.250 nan 0.000 0.514 40 T N -0.538 114.005 114.554 -0.019 0.000 3.566 40 T HA 0.238 4.589 4.350 0.002 0.000 0.330 40 T C -0.144 174.539 174.700 -0.029 0.000 0.877 40 T CA -0.763 61.328 62.100 -0.016 0.000 1.030 40 T CB 1.112 69.952 68.868 -0.048 0.000 1.033 40 T HN 0.028 nan 8.240 nan 0.000 0.463 41 E N 1.032 121.205 120.200 -0.045 0.000 2.641 41 E HA 0.138 4.489 4.350 0.002 0.000 0.224 41 E C 0.602 177.191 176.600 -0.018 0.000 0.951 41 E CA -0.412 55.965 56.400 -0.037 0.000 1.102 41 E CB 1.129 30.710 29.700 -0.198 0.000 1.091 41 E HN 0.264 nan 8.360 nan 0.000 0.507 42 R N 1.826 122.302 120.500 -0.041 0.000 2.487 42 R HA 0.072 4.413 4.340 0.002 0.000 0.288 42 R C -0.790 175.508 176.300 -0.003 0.000 1.394 42 R CA -0.054 56.038 56.100 -0.013 0.000 1.155 42 R CB 0.138 30.436 30.300 -0.004 0.000 1.156 42 R HN -0.048 nan 8.270 nan 0.000 0.553 43 E N 0.767 120.964 120.200 -0.004 0.000 2.383 43 E HA -0.293 4.058 4.350 0.002 0.000 0.240 43 E C 0.802 177.390 176.600 -0.021 0.000 1.458 43 E CA 1.389 57.781 56.400 -0.012 0.000 0.699 43 E CB -1.979 27.713 29.700 -0.014 0.000 1.207 43 E HN 0.694 nan 8.360 nan 0.000 0.387 44 C N -3.219 116.071 119.300 -0.017 0.000 2.693 44 C HA 0.370 4.831 4.460 0.002 0.000 0.286 44 C C 1.992 176.956 174.990 -0.044 0.000 1.277 44 C CA -0.340 58.666 59.018 -0.020 0.000 1.705 44 C CB -0.978 26.764 27.740 0.005 0.000 1.879 44 C HN 0.324 nan 8.230 nan 0.000 0.607 45 V N 2.024 121.904 119.914 -0.057 0.000 2.469 45 V HA -0.223 3.898 4.120 0.002 0.000 0.251 45 V C 2.775 178.792 176.094 -0.128 0.000 1.064 45 V CA 2.748 64.992 62.300 -0.093 0.000 1.066 45 V CB -1.373 30.393 31.823 -0.094 0.000 0.667 45 V HN 0.679 nan 8.190 nan 0.000 0.461 46 T N -0.093 114.400 114.554 -0.102 0.000 2.607 46 T HA -0.256 4.095 4.350 0.002 0.000 0.267 46 T C 1.769 176.391 174.700 -0.130 0.000 1.049 46 T CA 2.082 64.111 62.100 -0.117 0.000 1.162 46 T CB -0.279 68.545 68.868 -0.074 0.000 0.863 46 T HN 0.649 nan 8.240 nan 0.000 0.424 47 E N 0.617 120.764 120.200 -0.087 0.000 2.013 47 E HA -0.132 4.219 4.350 0.002 0.000 0.202 47 E C 2.281 178.831 176.600 -0.083 0.000 1.018 47 E CA 0.958 57.315 56.400 -0.072 0.000 0.834 47 E CB -0.401 29.276 29.700 -0.038 0.000 0.770 47 E HN 0.169 nan 8.360 nan 0.000 0.459 48 L N 1.120 122.297 121.223 -0.076 0.000 2.081 48 L HA -0.215 4.126 4.340 0.002 0.000 0.212 48 L C 2.259 179.064 176.870 -0.109 0.000 1.080 48 L CA 1.600 56.397 54.840 -0.072 0.000 0.754 48 L CB -0.541 41.478 42.059 -0.066 0.000 0.893 48 L HN 0.276 nan 8.230 nan 0.000 0.433 49 I N -0.585 119.865 120.570 -0.200 0.000 2.286 49 I HA -0.299 3.872 4.170 0.002 0.000 0.245 49 I C 2.506 178.510 176.117 -0.189 0.000 1.104 49 I CA 0.866 61.961 61.300 -0.342 0.000 1.397 49 I CB -0.121 37.518 38.000 -0.601 0.000 1.072 49 I HN 0.236 nan 8.210 nan 0.000 0.417 50 K N 0.388 120.662 120.400 -0.210 0.000 2.148 50 K HA -0.151 4.171 4.320 0.002 0.000 0.204 50 K C 1.953 178.475 176.600 -0.130 0.000 1.050 50 K CA 1.531 57.648 56.287 -0.284 0.000 0.942 50 K CB 0.039 32.317 32.500 -0.370 0.000 0.724 50 K HN 0.182 nan 8.250 nan 0.000 0.446 51 T N 1.036 115.555 114.554 -0.059 0.000 2.746 51 T HA -0.038 4.313 4.350 0.002 0.000 0.267 51 T C 0.968 175.702 174.700 0.057 0.000 1.039 51 T CA 0.983 63.089 62.100 0.009 0.000 1.142 51 T CB -0.175 68.699 68.868 0.010 0.000 0.866 51 T HN 0.416 nan 8.240 nan 0.000 0.444 52 A N 0.769 123.635 122.820 0.076 0.000 2.256 52 A HA 0.352 4.673 4.320 0.002 0.000 0.276 52 A C 0.930 178.624 177.584 0.182 0.000 1.259 52 A CA -0.311 51.826 52.037 0.167 0.000 0.813 52 A CB -0.005 19.164 19.000 0.282 0.000 1.200 52 A HN 0.384 nan 8.150 nan 0.000 0.506 53 E N -2.124 118.198 120.200 0.204 0.000 3.065 53 E HA -0.224 4.127 4.350 0.002 0.000 0.277 53 E C 0.733 177.502 176.600 0.281 0.000 1.008 53 E CA 1.329 57.831 56.400 0.170 0.000 0.864 53 E CB -1.318 28.358 29.700 -0.040 0.000 1.439 53 E HN 0.672 nan 8.360 nan 0.000 0.445 54 K N 1.213 121.738 120.400 0.208 0.000 2.439 54 K HA 0.007 4.328 4.320 0.002 0.000 0.197 54 K C 0.760 177.473 176.600 0.189 0.000 1.041 54 K CA 1.091 57.495 56.287 0.194 0.000 0.970 54 K CB -0.059 32.523 32.500 0.137 0.000 0.773 54 K HN 0.159 nan 8.250 nan 0.000 0.479 55 S N -0.196 115.623 115.700 0.199 0.000 3.811 55 S HA 0.505 4.976 4.470 0.002 0.000 0.205 55 S C 0.570 175.265 174.600 0.159 0.000 1.445 55 S CA -0.197 58.094 58.200 0.153 0.000 1.097 55 S CB -0.617 62.661 63.200 0.129 0.000 1.350 55 S HN 0.507 nan 8.310 nan 0.000 0.471 56 G N 0.436 109.331 108.800 0.159 0.000 2.352 56 G HA2 0.180 4.141 3.960 0.002 0.000 0.324 56 G HA3 0.180 4.141 3.960 0.002 0.000 0.324 56 G C -0.910 174.121 174.900 0.219 0.000 1.249 56 G CA -0.590 44.539 45.100 0.049 0.000 1.053 56 G HN 0.798 nan 8.290 nan 0.000 0.492 57 Y N -1.789 118.572 120.300 0.102 0.000 2.518 57 Y HA 0.040 4.591 4.550 0.002 0.000 0.022 57 Y C 1.136 177.046 175.900 0.017 0.000 1.713 57 Y CA 1.838 60.021 58.100 0.138 0.000 1.411 57 Y CB -0.693 37.983 38.460 0.360 0.000 2.057 57 Y HN 1.518 nan 8.280 nan 0.000 0.256 58 R N 0.840 121.243 120.500 -0.163 0.000 4.750 58 R HA 0.067 4.408 4.340 0.002 0.000 0.036 58 R C 1.366 177.262 176.300 -0.674 0.000 0.797 58 R CA 0.963 56.768 56.100 -0.493 0.000 2.150 58 R CB -0.841 29.361 30.300 -0.163 0.000 1.192 58 R HN 0.778 nan 8.270 nan 0.000 0.453 59 N N 0.740 119.244 118.700 -0.328 0.000 2.209 59 N HA -0.409 4.332 4.740 0.002 0.000 0.153 59 N C 1.276 176.649 175.510 -0.229 0.000 0.326 59 N CA 3.242 56.143 53.050 -0.248 0.000 1.500 59 N CB -1.335 37.018 38.487 -0.224 0.000 1.300 59 N HN 0.505 nan 8.380 nan 0.000 0.409 60 I N 1.206 121.628 120.570 -0.246 0.000 4.792 60 I HA -0.447 3.724 4.170 0.002 0.000 0.050 60 I C 1.799 177.879 176.117 -0.063 0.000 0.633 60 I CA 3.553 64.787 61.300 -0.109 0.000 0.487 60 I CB -1.094 36.860 38.000 -0.077 0.000 0.488 60 I HN 0.761 nan 8.210 nan 0.000 0.159 61 E N -0.525 119.638 120.200 -0.061 0.000 2.290 61 E HA 0.104 4.455 4.350 0.002 0.000 0.199 61 E C 0.524 177.093 176.600 -0.051 0.000 0.912 61 E CA 0.697 57.074 56.400 -0.038 0.000 0.924 61 E CB -0.346 29.346 29.700 -0.014 0.000 0.901 61 E HN 0.685 nan 8.360 nan 0.000 0.487 62 D N 1.709 122.069 120.400 -0.067 0.000 2.662 62 D HA 0.068 4.709 4.640 0.002 0.000 0.228 62 D C -0.695 175.560 176.300 -0.075 0.000 1.090 62 D CA 0.311 54.272 54.000 -0.065 0.000 1.118 62 D CB -0.582 40.177 40.800 -0.068 0.000 1.129 62 D HN -0.004 nan 8.370 nan 0.000 0.472 63 I N 1.321 121.851 120.570 -0.066 0.000 2.371 63 I HA 0.173 4.344 4.170 0.002 0.000 0.282 63 I C 0.452 176.535 176.117 -0.056 0.000 1.031 63 I CA -0.034 61.223 61.300 -0.071 0.000 1.180 63 I CB 1.107 39.063 38.000 -0.074 0.000 1.336 63 I HN 0.216 nan 8.210 nan 0.000 0.467 64 L N 5.350 126.540 121.223 -0.055 0.000 3.298 64 L HA 0.469 4.810 4.340 0.002 0.000 0.296 64 L C 1.452 178.295 176.870 -0.046 0.000 1.237 64 L CA 0.269 55.082 54.840 -0.045 0.000 1.038 64 L CB 0.250 42.286 42.059 -0.038 0.000 1.423 64 L HN 0.750 nan 8.230 nan 0.000 0.605 65 A N 0.399 123.186 122.820 -0.054 0.000 1.693 65 A HA -0.306 4.015 4.320 0.002 0.000 0.227 65 A C 1.609 179.163 177.584 -0.050 0.000 0.457 65 A CA 2.088 54.093 52.037 -0.054 0.000 1.106 65 A CB -1.041 17.931 19.000 -0.046 0.000 1.453 65 A HN 0.273 nan 8.150 nan 0.000 0.714 66 K N 0.035 120.409 120.400 -0.043 0.000 2.358 66 K HA 0.306 4.627 4.320 0.002 0.000 0.200 66 K C 1.758 178.335 176.600 -0.038 0.000 1.030 66 K CA 0.908 57.172 56.287 -0.039 0.000 1.097 66 K CB -0.199 32.282 32.500 -0.032 0.000 0.862 66 K HN 0.728 nan 8.250 nan 0.000 0.534 67 G N 1.726 110.500 108.800 -0.043 0.000 2.450 67 G HA2 -0.208 3.753 3.960 0.002 0.000 0.220 67 G HA3 -0.208 3.753 3.960 0.002 0.000 0.220 67 G C 1.044 175.918 174.900 -0.043 0.000 1.130 67 G CA 0.802 45.878 45.100 -0.041 0.000 0.760 67 G HN 0.217 nan 8.290 nan 0.000 0.557 68 E N -0.470 119.700 120.200 -0.051 0.000 2.753 68 E HA 0.062 4.413 4.350 0.002 0.000 0.218 68 E C 0.428 176.997 176.600 -0.053 0.000 0.956 68 E CA 0.699 57.067 56.400 -0.053 0.000 1.244 68 E CB 0.036 29.696 29.700 -0.067 0.000 1.114 68 E HN 0.420 nan 8.360 nan 0.000 0.530 69 T N 0.298 114.822 114.554 -0.049 0.000 3.177 69 T HA -0.241 4.110 4.350 0.002 0.000 0.439 69 T C 0.310 174.979 174.700 -0.051 0.000 0.771 69 T CA -0.069 62.003 62.100 -0.046 0.000 2.254 69 T CB -1.604 67.242 68.868 -0.038 0.000 1.667 69 T HN 0.188 nan 8.240 nan 0.000 0.619 70 L N 1.529 122.716 121.223 -0.059 0.000 2.825 70 L HA 0.351 4.692 4.340 0.002 0.000 0.278 70 L C 0.433 177.273 176.870 -0.051 0.000 1.125 70 L CA 1.580 56.382 54.840 -0.064 0.000 1.023 70 L CB -0.482 41.531 42.059 -0.077 0.000 1.377 70 L HN 0.872 nan 8.230 nan 0.000 0.471 71 K N 2.289 122.661 120.400 -0.048 0.000 2.491 71 K HA 0.246 4.567 4.320 0.002 0.000 0.275 71 K C -0.962 175.615 176.600 -0.039 0.000 0.982 71 K CA -0.586 55.677 56.287 -0.040 0.000 0.794 71 K CB 0.660 33.138 32.500 -0.036 0.000 1.488 71 K HN 0.523 nan 8.250 nan 0.000 0.360 72 E N 0.493 120.672 120.200 -0.035 0.000 2.892 72 E HA 0.061 4.412 4.350 0.002 0.000 0.273 72 E C 0.512 177.088 176.600 -0.039 0.000 0.921 72 E CA 1.041 57.420 56.400 -0.035 0.000 0.968 72 E CB -0.385 29.297 29.700 -0.031 0.000 0.941 72 E HN 0.779 nan 8.360 nan 0.000 0.492 73 G N 2.650 111.426 108.800 -0.040 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 -0.250 174.607 174.900 -0.071 0.000 0.982 73 G CA 0.450 45.520 45.100 -0.049 0.000 0.670 73 G HN 0.740 nan 8.290 nan 0.000 0.533 74 D N 0.667 121.027 120.400 -0.068 0.000 2.304 74 D HA 0.484 5.125 4.640 0.002 0.000 0.247 74 D C 0.624 176.852 176.300 -0.119 0.000 1.089 74 D CA 0.337 54.281 54.000 -0.093 0.000 0.910 74 D CB 0.947 41.703 40.800 -0.073 0.000 1.199 74 D HN 0.638 nan 8.370 nan 0.000 0.426 75 K N -0.489 119.776 120.400 -0.224 0.000 2.541 75 K HA 0.578 4.899 4.320 0.002 0.000 0.250 75 K C -0.865 175.577 176.600 -0.262 0.000 0.950 75 K CA -0.904 55.147 56.287 -0.394 0.000 0.805 75 K CB 1.787 33.643 32.500 -1.074 0.000 1.166 75 K HN 0.200 nan 8.250 nan 0.000 0.430 76 V N -0.516 119.491 119.914 0.155 0.000 3.130 76 V HA 0.725 4.846 4.120 0.002 0.000 0.310 76 V C -1.377 175.042 176.094 0.541 0.000 1.158 76 V CA -0.985 61.462 62.300 0.245 0.000 1.029 76 V CB 1.264 33.080 31.823 -0.013 0.000 1.057 76 V HN 0.881 nan 8.190 nan 0.000 0.436 77 Y N 0.237 120.743 120.300 0.342 0.000 2.605 77 Y HA 0.999 5.550 4.550 0.002 0.000 0.343 77 Y C -0.456 175.555 175.900 0.184 0.000 1.036 77 Y CA -1.406 56.859 58.100 0.276 0.000 1.065 77 Y CB 1.700 40.264 38.460 0.172 0.000 1.288 77 Y HN 1.215 nan 8.280 nan 0.000 0.481 78 A N 2.910 126.031 122.820 0.503 0.000 2.353 78 A HA 0.451 4.772 4.320 0.002 0.000 0.299 78 A C -1.508 176.269 177.584 0.321 0.000 1.089 78 A CA -0.841 51.392 52.037 0.328 0.000 0.736 78 A CB 0.892 20.027 19.000 0.226 0.000 1.195 78 A HN 0.779 nan 8.150 nan 0.000 0.447 79 N N 2.019 120.891 118.700 0.287 0.000 2.455 79 N HA 0.116 4.857 4.740 0.002 0.000 0.280 79 N C -0.866 174.717 175.510 0.122 0.000 1.055 79 N CA -0.059 53.099 53.050 0.180 0.000 0.961 79 N CB 1.012 39.601 38.487 0.171 0.000 1.121 79 N HN 0.785 nan 8.380 nan 0.000 0.476 80 N N 2.690 121.445 118.700 0.092 0.000 2.699 80 N HA 0.097 4.839 4.740 0.002 0.000 0.232 80 N C -0.252 175.288 175.510 0.050 0.000 1.027 80 N CA -0.384 52.711 53.050 0.074 0.000 0.920 80 N CB 0.232 38.767 38.487 0.079 0.000 1.148 80 N HN 0.456 nan 8.380 nan 0.000 0.509 81 R N 2.937 123.464 120.500 0.045 0.000 3.591 81 R HA -0.235 4.106 4.340 0.002 0.000 0.268 81 R C 0.958 177.270 176.300 0.019 0.000 1.102 81 R CA 1.203 57.320 56.100 0.029 0.000 0.732 81 R CB -1.933 28.380 30.300 0.021 0.000 1.117 81 R HN 0.960 nan 8.270 nan 0.000 0.472 82 G N -1.554 107.261 108.800 0.024 0.000 2.257 82 G HA2 -0.421 3.540 3.960 0.002 0.000 0.267 82 G HA3 -0.421 3.540 3.960 0.002 0.000 0.267 82 G C 0.895 175.794 174.900 -0.002 0.000 0.984 82 G CA 0.676 45.780 45.100 0.008 0.000 0.626 82 G HN 0.413 nan 8.290 nan 0.000 0.540 83 K N 0.729 121.132 120.400 0.004 0.000 2.314 83 K HA 0.266 4.587 4.320 0.002 0.000 0.198 83 K C 1.354 177.959 176.600 0.009 0.000 1.045 83 K CA 1.048 57.334 56.287 -0.001 0.000 0.988 83 K CB 0.452 32.950 32.500 -0.003 0.000 0.783 83 K HN 0.685 nan 8.250 nan 0.000 0.484 84 G N 0.943 109.756 108.800 0.022 0.000 2.574 84 G HA2 0.586 4.547 3.960 0.002 0.000 0.299 84 G HA3 0.586 4.547 3.960 0.002 0.000 0.299 84 G C -1.876 173.050 174.900 0.042 0.000 1.298 84 G CA -0.431 44.690 45.100 0.034 0.000 0.952 84 G HN 0.024 nan 8.290 nan 0.000 0.477 85 L N 0.602 121.852 121.223 0.045 0.000 2.482 85 L HA 0.837 5.178 4.340 0.002 0.000 0.263 85 L C -1.499 175.427 176.870 0.094 0.000 0.957 85 L CA -0.900 53.975 54.840 0.058 0.000 0.836 85 L CB 1.998 44.049 42.059 -0.015 0.000 1.324 85 L HN 0.643 nan 8.230 nan 0.000 0.406 86 I N 4.826 125.494 120.570 0.163 0.000 2.534 86 I HA 0.547 4.718 4.170 0.002 0.000 0.288 86 I C -1.467 174.803 176.117 0.255 0.000 1.077 86 I CA -0.551 60.854 61.300 0.174 0.000 1.051 86 I CB 1.671 39.811 38.000 0.233 0.000 1.234 86 I HN 0.728 nan 8.210 nan 0.000 0.425 87 M N 6.953 126.638 119.600 0.142 0.000 2.436 87 M HA 0.517 4.998 4.480 0.002 0.000 0.331 87 M C -1.384 175.018 176.300 0.170 0.000 1.135 87 M CA -0.446 55.003 55.300 0.249 0.000 0.987 87 M CB 2.050 34.687 32.600 0.061 0.000 1.687 87 M HN 0.387 nan 8.290 nan 0.000 0.445 88 F N 1.860 121.994 119.950 0.306 0.000 2.594 88 F HA 0.769 5.297 4.527 0.002 0.000 0.335 88 F C -0.644 175.296 175.800 0.235 0.000 1.058 88 F CA -0.999 57.143 58.000 0.236 0.000 0.981 88 F CB 1.852 40.950 39.000 0.164 0.000 1.289 88 F HN 0.390 nan 8.300 nan 0.000 0.490 89 L N 2.998 124.417 121.223 0.327 0.000 2.666 89 L HA 0.499 4.840 4.340 0.002 0.000 0.258 89 L C -1.412 175.520 176.870 0.102 0.000 0.991 89 L CA -0.222 54.714 54.840 0.159 0.000 0.916 89 L CB 0.355 42.490 42.059 0.127 0.000 1.199 89 L HN 0.374 nan 8.230 nan 0.000 0.439 90 I N 3.285 123.895 120.570 0.067 0.000 2.752 90 I HA 0.532 4.703 4.170 0.002 0.000 0.287 90 I C 1.314 177.419 176.117 -0.019 0.000 1.188 90 I CA 0.998 62.309 61.300 0.019 0.000 1.427 90 I CB 0.651 38.648 38.000 -0.004 0.000 1.365 90 I HN 0.704 nan 8.210 nan 0.000 0.585 91 G N 3.895 112.667 108.800 -0.047 0.000 2.788 91 G HA2 0.457 4.418 3.960 0.002 0.000 0.293 91 G HA3 0.457 4.418 3.960 0.002 0.000 0.293 91 G C 0.315 175.180 174.900 -0.059 0.000 1.305 91 G CA -0.674 44.393 45.100 -0.055 0.000 1.005 91 G HN 0.546 nan 8.290 nan 0.000 0.496 92 K N -0.071 120.297 120.400 -0.053 0.000 1.988 92 K HA -0.097 4.224 4.320 0.002 0.000 0.221 92 K C 0.910 177.480 176.600 -0.051 0.000 1.053 92 K CA 1.392 57.651 56.287 -0.046 0.000 0.959 92 K CB -0.284 32.192 32.500 -0.041 0.000 0.728 92 K HN 0.560 nan 8.250 nan 0.000 0.447 93 E N 1.899 122.059 120.200 -0.068 0.000 2.461 93 E HA -0.029 4.322 4.350 0.002 0.000 0.263 93 E C -2.229 174.320 176.600 -0.084 0.000 1.143 93 E CA -1.147 55.208 56.400 -0.076 0.000 0.994 93 E CB -0.078 29.555 29.700 -0.112 0.000 0.973 93 E HN 0.190 nan 8.360 nan 0.000 0.457 94 P HA 0.017 nan 4.420 nan 0.000 0.277 94 P C 0.692 177.925 177.300 -0.112 0.000 1.240 94 P CA -0.402 62.688 63.100 -0.017 0.000 0.798 94 P CB 0.800 32.585 31.700 0.143 0.000 0.979 95 L N 1.890 123.047 121.223 -0.109 0.000 2.043 95 L HA -0.218 4.123 4.340 0.002 0.000 0.212 95 L C 2.641 179.423 176.870 -0.147 0.000 1.075 95 L CA 2.245 56.933 54.840 -0.253 0.000 0.752 95 L CB -2.507 39.510 42.059 -0.069 0.000 0.891 95 L HN 0.532 nan 8.230 nan 0.000 0.432 96 Y N 1.010 121.275 120.300 -0.058 0.000 2.348 96 Y HA -0.292 4.259 4.550 0.002 0.000 0.285 96 Y C 2.318 178.219 175.900 0.001 0.000 1.173 96 Y CA 1.827 59.930 58.100 0.005 0.000 1.263 96 Y CB -1.122 37.339 38.460 0.002 0.000 0.974 96 Y HN 0.130 nan 8.280 nan 0.000 0.547 97 T N -0.059 114.122 114.554 -0.622 0.000 2.643 97 T HA 0.288 4.639 4.350 0.002 0.000 0.264 97 T C 1.016 175.531 174.700 -0.309 0.000 1.045 97 T CA 1.525 63.252 62.100 -0.622 0.000 1.155 97 T CB -0.887 67.733 68.868 -0.413 0.000 0.863 97 T HN 0.721 nan 8.240 nan 0.000 0.420 98 G N -0.616 108.026 108.800 -0.263 0.000 2.323 98 G HA2 0.473 4.434 3.960 0.002 0.000 0.291 98 G HA3 0.473 4.434 3.960 0.002 0.000 0.291 98 G C -2.115 172.653 174.900 -0.221 0.000 1.278 98 G CA -0.996 44.062 45.100 -0.070 0.000 0.860 98 G HN 0.164 nan 8.290 nan 0.000 0.504 99 F N -0.583 119.345 119.950 -0.036 0.000 2.664 99 F HA 0.737 5.265 4.527 0.002 0.000 0.317 99 F C -0.143 175.628 175.800 -0.048 0.000 1.108 99 F CA -0.942 57.043 58.000 -0.025 0.000 0.957 99 F CB 2.534 41.545 39.000 0.019 0.000 1.365 99 F HN 0.052 nan 8.300 nan 0.000 0.475 100 K N 2.901 123.395 120.400 0.157 0.000 2.592 100 K HA 0.481 4.802 4.320 0.002 0.000 0.212 100 K C -1.038 175.644 176.600 0.136 0.000 1.013 100 K CA -0.011 56.291 56.287 0.025 0.000 1.034 100 K CB 1.043 33.443 32.500 -0.166 0.000 1.292 100 K HN 0.510 nan 8.250 nan 0.000 0.521 101 I N 2.810 123.492 120.570 0.186 0.000 2.499 101 I HA 0.382 4.553 4.170 0.002 0.000 0.296 101 I C 0.135 176.306 176.117 0.091 0.000 0.992 101 I CA -0.908 60.459 61.300 0.112 0.000 1.297 101 I CB 1.017 39.046 38.000 0.048 0.000 1.410 101 I HN 0.164 nan 8.210 nan 0.000 0.507 102 L N 4.662 125.874 121.223 -0.018 0.000 2.376 102 L HA 0.626 4.967 4.340 0.002 0.000 0.275 102 L C 0.036 176.815 176.870 -0.151 0.000 0.987 102 L CA -0.393 54.362 54.840 -0.141 0.000 0.828 102 L CB 1.867 43.804 42.059 -0.204 0.000 1.249 102 L HN 0.728 nan 8.230 nan 0.000 0.409 103 G N 2.148 110.842 108.800 -0.177 0.000 2.498 103 G HA2 0.893 4.854 3.960 0.002 0.000 0.312 103 G HA3 0.893 4.854 3.960 0.002 0.000 0.312 103 G C -1.422 173.401 174.900 -0.128 0.000 1.230 103 G CA -0.414 44.602 45.100 -0.140 0.000 0.968 103 G HN 0.780 nan 8.290 nan 0.000 0.481 104 A N 0.669 123.437 122.820 -0.087 0.000 2.590 104 A HA 0.645 4.967 4.320 0.002 0.000 0.296 104 A C -1.001 176.557 177.584 -0.042 0.000 1.050 104 A CA -0.809 51.178 52.037 -0.084 0.000 0.697 104 A CB 0.660 19.595 19.000 -0.109 0.000 1.277 104 A HN 1.756 nan 8.150 nan 0.000 0.411 105 H N -0.317 118.732 119.070 -0.035 0.000 2.467 105 H HA 0.708 5.265 4.556 0.002 0.000 0.331 105 H C 0.497 175.813 175.328 -0.019 0.000 1.120 105 H CA -0.329 55.703 56.048 -0.026 0.000 1.270 105 H CB 0.647 30.396 29.762 -0.022 0.000 1.466 105 H HN 0.687 nan 8.280 nan 0.000 0.504 106 I N -1.219 119.392 120.570 0.068 0.000 3.968 106 I HA 0.151 4.322 4.170 0.002 0.000 0.328 106 I C -0.313 175.855 176.117 0.084 0.000 1.290 106 I CA -0.508 60.797 61.300 0.008 0.000 1.163 106 I CB -0.081 37.909 38.000 -0.017 0.000 1.024 106 I HN 0.493 nan 8.210 nan 0.000 0.413 107 D N 1.663 122.192 120.400 0.216 0.000 2.354 107 D HA 0.393 5.034 4.640 0.002 0.000 0.247 107 D C -0.398 176.036 176.300 0.222 0.000 1.138 107 D CA -0.186 53.931 54.000 0.196 0.000 0.958 107 D CB 1.713 42.639 40.800 0.210 0.000 1.144 107 D HN 0.073 nan 8.370 nan 0.000 0.458 108 S N -0.197 115.605 115.700 0.170 0.000 2.537 108 S HA 0.465 4.936 4.470 0.002 0.000 0.270 108 S C -2.764 171.913 174.600 0.127 0.000 1.142 108 S CA -1.060 57.177 58.200 0.061 0.000 0.870 108 S CB 2.113 65.231 63.200 -0.136 0.000 1.112 108 S HN 0.468 nan 8.310 nan 0.000 0.466 109 P HA 0.286 nan 4.420 nan 0.000 0.265 109 P C -0.748 176.669 177.300 0.195 0.000 1.187 109 P CA 0.005 63.066 63.100 -0.066 0.000 0.766 109 P CB 0.214 31.718 31.700 -0.327 0.000 0.820 110 R N 1.280 121.819 120.500 0.065 0.000 2.780 110 R HA 0.553 4.895 4.340 0.002 0.000 0.280 110 R C -1.164 174.996 176.300 -0.233 0.000 1.016 110 R CA -0.983 55.057 56.100 -0.100 0.000 0.854 110 R CB -0.113 30.309 30.300 0.203 0.000 1.293 110 R HN 0.188 nan 8.270 nan 0.000 0.483 111 L N 0.639 121.695 121.223 -0.279 0.000 2.375 111 L HA 0.731 5.072 4.340 0.002 0.000 0.268 111 L C -0.834 176.019 176.870 -0.029 0.000 1.058 111 L CA -0.758 54.006 54.840 -0.125 0.000 0.803 111 L CB 1.308 43.312 42.059 -0.092 0.000 1.212 111 L HN 0.876 nan 8.230 nan 0.000 0.451 112 D N 0.805 121.204 120.400 -0.002 0.000 2.726 112 D HA 0.245 4.886 4.640 0.002 0.000 0.203 112 D C -0.673 175.618 176.300 -0.015 0.000 1.297 112 D CA -0.623 53.364 54.000 -0.023 0.000 0.863 112 D CB 0.490 41.252 40.800 -0.062 0.000 1.669 112 D HN 0.299 nan 8.370 nan 0.000 0.561 113 L N 1.211 122.410 121.223 -0.040 0.000 2.667 113 L HA -0.088 4.254 4.340 0.002 0.000 0.296 113 L C 1.461 178.299 176.870 -0.054 0.000 1.252 113 L CA 0.399 55.202 54.840 -0.063 0.000 0.891 113 L CB -0.068 41.919 42.059 -0.119 0.000 1.141 113 L HN 0.297 nan 8.230 nan 0.000 0.501 114 K N 1.994 122.364 120.400 -0.050 0.000 2.462 114 K HA 0.050 4.371 4.320 0.002 0.000 0.257 114 K C 1.104 177.671 176.600 -0.054 0.000 1.062 114 K CA -0.641 55.619 56.287 -0.046 0.000 0.923 114 K CB 0.242 32.728 32.500 -0.024 0.000 1.210 114 K HN 0.548 nan 8.250 nan 0.000 0.502 115 Q N 0.655 120.432 119.800 -0.039 0.000 2.172 115 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 115 Q C -0.065 175.941 176.000 0.010 0.000 0.964 115 Q CA 1.108 56.907 55.803 -0.007 0.000 0.855 115 Q CB 0.096 28.827 28.738 -0.011 0.000 0.918 115 Q HN 0.421 nan 8.270 nan 0.000 0.444 116 N N 0.466 119.148 118.700 -0.030 0.000 2.723 116 N HA 0.133 4.874 4.740 0.002 0.000 0.290 116 N C -2.048 173.408 175.510 -0.090 0.000 1.882 116 N CA -0.795 52.233 53.050 -0.036 0.000 0.851 116 N CB 1.248 39.736 38.487 0.001 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 0.658 177.882 177.300 -0.126 0.000 1.150 117 P CA 0.380 63.359 63.100 -0.200 0.000 0.832 117 P CB 0.758 32.236 31.700 -0.370 0.000 0.787 118 L N 1.462 122.516 121.223 -0.281 0.000 2.433 118 L HA 0.222 4.563 4.340 0.002 0.000 0.275 118 L C -0.330 176.578 176.870 0.063 0.000 1.128 118 L CA -0.556 54.198 54.840 -0.143 0.000 0.875 118 L CB -0.835 41.142 42.059 -0.138 0.000 1.171 118 L HN 0.063 nan 8.230 nan 0.000 0.463 119 Y N 2.119 122.388 120.300 -0.051 0.000 2.638 119 Y HA 0.633 5.184 4.550 0.002 0.000 0.335 119 Y C -1.324 174.576 175.900 -0.000 0.000 1.155 119 Y CA -1.232 56.857 58.100 -0.018 0.000 1.046 119 Y CB 1.078 39.523 38.460 -0.024 0.000 1.303 119 Y HN 0.603 nan 8.280 nan 0.000 0.460 120 E N 2.270 122.495 120.200 0.042 0.000 2.216 120 E HA 0.210 4.561 4.350 0.002 0.000 0.260 120 E C -2.000 174.657 176.600 0.096 0.000 0.880 120 E CA -0.630 55.741 56.400 -0.049 0.000 0.765 120 E CB 1.275 30.978 29.700 0.006 0.000 1.174 120 E HN 0.774 nan 8.360 nan 0.000 0.417 121 D N 3.701 124.134 120.400 0.056 0.000 2.481 121 D HA 0.148 4.790 4.640 0.002 0.000 0.246 121 D C -1.122 175.217 176.300 0.066 0.000 1.109 121 D CA -0.197 53.887 54.000 0.140 0.000 0.845 121 D CB 1.240 42.209 40.800 0.282 0.000 1.160 121 D HN 0.535 nan 8.370 nan 0.000 0.534 122 T N 4.690 119.278 114.554 0.056 0.000 2.781 122 T HA -0.165 4.186 4.350 0.002 0.000 0.476 122 T C 0.329 175.043 174.700 0.023 0.000 0.785 122 T CA 0.829 62.951 62.100 0.036 0.000 2.497 122 T CB -0.767 68.123 68.868 0.036 0.000 1.663 122 T HN 0.764 nan 8.240 nan 0.000 0.547 123 D N -1.352 119.060 120.400 0.020 0.000 4.508 123 D HA -0.266 4.375 4.640 0.002 0.000 0.178 123 D C 1.106 177.408 176.300 0.003 0.000 0.644 123 D CA 1.804 55.812 54.000 0.014 0.000 1.244 123 D CB -1.324 39.483 40.800 0.013 0.000 0.727 123 D HN 0.853 nan 8.370 nan 0.000 0.495 124 L N 0.073 121.293 121.223 -0.004 0.000 2.517 124 L HA 0.368 4.710 4.340 0.002 0.000 0.294 124 L C 0.467 177.300 176.870 -0.061 0.000 1.264 124 L CA 0.288 55.115 54.840 -0.021 0.000 0.839 124 L CB -0.050 41.999 42.059 -0.016 0.000 1.098 124 L HN 0.425 nan 8.230 nan 0.000 0.525 125 A N 2.645 125.412 122.820 -0.088 0.000 2.318 125 A HA 0.752 5.073 4.320 0.002 0.000 0.317 125 A C -0.263 177.162 177.584 -0.265 0.000 1.159 125 A CA -0.715 51.208 52.037 -0.190 0.000 0.799 125 A CB 1.303 20.232 19.000 -0.120 0.000 1.194 125 A HN 0.750 nan 8.150 nan 0.000 0.479 126 M N 0.813 120.075 119.600 -0.562 0.000 2.310 126 M HA 0.661 5.142 4.480 0.002 0.000 0.241 126 M C -0.842 175.187 176.300 -0.452 0.000 1.162 126 M CA -0.544 54.460 55.300 -0.493 0.000 0.958 126 M CB 0.659 32.968 32.600 -0.485 0.000 1.348 126 M HN 0.504 nan 8.290 nan 0.000 0.541 127 L N 1.075 122.191 121.223 -0.179 0.000 2.555 127 L HA 0.346 4.687 4.340 0.002 0.000 0.264 127 L C -1.006 175.911 176.870 0.079 0.000 0.972 127 L CA -0.297 54.500 54.840 -0.072 0.000 0.876 127 L CB 1.362 43.345 42.059 -0.127 0.000 1.216 127 L HN 0.500 nan 8.230 nan 0.000 0.415 128 E N 1.847 122.155 120.200 0.179 0.000 2.437 128 E HA 0.326 4.677 4.350 0.002 0.000 0.263 128 E C 0.116 176.742 176.600 0.044 0.000 1.030 128 E CA 0.310 56.783 56.400 0.122 0.000 0.934 128 E CB 0.749 30.482 29.700 0.054 0.000 0.943 128 E HN 0.663 nan 8.360 nan 0.000 0.444 129 T N -0.947 113.643 114.554 0.061 0.000 2.716 129 T HA 0.447 4.798 4.350 0.002 0.000 0.286 129 T C -0.595 174.187 174.700 0.136 0.000 1.052 129 T CA -0.815 61.326 62.100 0.068 0.000 1.024 129 T CB 2.093 70.997 68.868 0.060 0.000 1.349 129 T HN 0.527 nan 8.240 nan 0.000 0.525 130 H N 1.021 120.102 119.070 0.020 0.000 3.225 130 H HA 0.193 4.751 4.556 0.002 0.000 0.338 130 H C -1.297 174.028 175.328 -0.005 0.000 1.433 130 H CA -0.814 55.247 56.048 0.022 0.000 1.648 130 H CB 0.077 29.813 29.762 -0.043 0.000 2.064 130 H HN 0.819 nan 8.280 nan 0.000 0.587 131 Y N 3.343 123.620 120.300 -0.038 0.000 2.861 131 Y HA 0.224 4.775 4.550 0.002 0.000 0.344 131 Y C -1.115 174.832 175.900 0.078 0.000 1.272 131 Y CA -0.231 57.828 58.100 -0.069 0.000 1.502 131 Y CB 0.007 38.361 38.460 -0.176 0.000 1.333 131 Y HN 0.476 nan 8.280 nan 0.000 0.634 132 Y N 2.601 122.801 120.300 -0.167 0.000 2.442 132 Y HA 0.565 5.117 4.550 0.002 0.000 0.344 132 Y C 0.577 176.383 175.900 -0.157 0.000 0.976 132 Y CA -0.692 57.290 58.100 -0.197 0.000 1.040 132 Y CB 1.947 40.328 38.460 -0.132 0.000 1.228 132 Y HN 1.146 nan 8.280 nan 0.000 0.451 133 G N 2.297 110.560 108.800 -0.895 0.000 2.234 133 G HA2 0.027 3.988 3.960 0.002 0.000 0.235 133 G HA3 0.027 3.988 3.960 0.002 0.000 0.235 133 G C 0.705 175.377 174.900 -0.381 0.000 0.997 133 G CA 0.182 44.792 45.100 -0.815 0.000 0.623 133 G HN 2.185 nan 8.290 nan 0.000 0.514 134 G N -0.326 108.383 108.800 -0.152 0.000 2.643 134 G HA2 0.100 4.062 3.960 0.002 0.000 0.280 134 G HA3 0.100 4.062 3.960 0.002 0.000 0.280 134 G C 0.623 175.488 174.900 -0.059 0.000 1.120 134 G CA 0.382 45.490 45.100 0.014 0.000 1.165 134 G HN 1.919 nan 8.290 nan 0.000 0.540 135 I N -1.910 118.566 120.570 -0.156 0.000 3.291 135 I HA 0.363 4.534 4.170 0.002 0.000 0.279 135 I C 2.063 177.973 176.117 -0.344 0.000 1.294 135 I CA 0.339 61.512 61.300 -0.211 0.000 1.428 135 I CB -0.191 37.553 38.000 -0.426 0.000 1.070 135 I HN 0.250 nan 8.210 nan 0.000 0.478 136 K N 1.480 121.570 120.400 -0.516 0.000 4.460 136 K HA -0.308 4.013 4.320 0.002 0.000 0.286 136 K C 0.536 176.743 176.600 -0.655 0.000 0.773 136 K CA 2.338 58.281 56.287 -0.575 0.000 1.065 136 K CB -1.280 31.097 32.500 -0.205 0.000 1.517 136 K HN 0.574 nan 8.250 nan 0.000 0.679 137 K N 1.117 121.318 120.400 -0.332 0.000 2.228 137 K HA 0.032 4.353 4.320 0.002 0.000 0.284 137 K C -0.242 176.284 176.600 -0.123 0.000 1.088 137 K CA 0.011 56.214 56.287 -0.141 0.000 0.941 137 K CB -0.115 32.370 32.500 -0.025 0.000 1.158 137 K HN 0.223 nan 8.250 nan 0.000 0.438 138 Y N 1.261 121.547 120.300 -0.023 0.000 2.497 138 Y HA -0.042 4.509 4.550 0.001 0.000 0.345 138 Y C 0.575 176.554 175.900 0.132 0.000 1.204 138 Y CA -0.079 58.018 58.100 -0.005 0.000 1.265 138 Y CB -0.166 38.223 38.460 -0.118 0.000 1.121 138 Y HN 0.411 nan 8.280 nan 0.000 0.493 139 Q N -0.891 119.067 119.800 0.264 0.000 3.179 139 Q HA 0.029 4.370 4.340 0.002 0.000 0.328 139 Q C -0.217 175.929 176.000 0.244 0.000 1.336 139 Q CA 0.158 56.084 55.803 0.204 0.000 0.939 139 Q CB -0.631 28.179 28.738 0.120 0.000 1.658 139 Q HN 0.539 nan 8.270 nan 0.000 0.486 140 W N -0.499 120.842 121.300 0.069 0.000 2.991 140 W HA 0.195 4.855 4.660 0.001 0.000 0.391 140 W C 0.773 177.337 176.519 0.076 0.000 1.054 140 W CA -0.342 57.045 57.345 0.070 0.000 1.856 140 W CB 0.397 29.894 29.460 0.061 0.000 1.132 140 W HN 0.175 nan 8.180 nan 0.000 0.601 141 V N -2.237 117.820 119.914 0.238 0.000 2.987 141 V HA 0.006 4.127 4.120 0.002 0.000 0.130 141 V C 1.881 178.046 176.094 0.118 0.000 0.992 141 V CA 1.375 63.776 62.300 0.168 0.000 1.418 141 V CB -1.573 30.324 31.823 0.125 0.000 0.961 141 V HN 0.041 nan 8.190 nan 0.000 0.398 142 T N 2.195 116.801 114.554 0.086 0.000 2.850 142 T HA -0.249 4.102 4.350 0.002 0.000 0.232 142 T C 0.883 175.619 174.700 0.060 0.000 1.186 142 T CA 2.547 64.685 62.100 0.063 0.000 1.104 142 T CB -1.208 67.687 68.868 0.045 0.000 0.792 142 T HN 0.890 nan 8.240 nan 0.000 0.505 143 L N 1.767 123.025 121.223 0.058 0.000 2.506 143 L HA 0.304 4.645 4.340 0.002 0.000 0.281 143 L C -2.789 174.127 176.870 0.078 0.000 1.228 143 L CA -1.759 53.119 54.840 0.063 0.000 0.850 143 L CB -1.134 40.972 42.059 0.078 0.000 1.110 143 L HN -0.030 nan 8.230 nan 0.000 0.496 144 P HA 0.280 nan 4.420 nan 0.000 0.267 144 P C -0.705 176.658 177.300 0.104 0.000 1.205 144 P CA -0.041 63.114 63.100 0.091 0.000 0.765 144 P CB 0.756 32.505 31.700 0.081 0.000 0.828 145 L N 2.857 124.165 121.223 0.140 0.000 2.319 145 L HA 0.801 5.143 4.340 0.002 0.000 0.267 145 L C 0.232 177.247 176.870 0.242 0.000 1.011 145 L CA -0.752 54.182 54.840 0.156 0.000 0.818 145 L CB 1.408 43.586 42.059 0.197 0.000 1.316 145 L HN 0.340 nan 8.230 nan 0.000 0.432 146 A N 2.088 125.024 122.820 0.195 0.000 2.413 146 A HA 0.870 5.191 4.320 0.002 0.000 0.307 146 A C -0.918 176.798 177.584 0.220 0.000 1.087 146 A CA -0.487 51.705 52.037 0.259 0.000 0.750 146 A CB 0.998 20.144 19.000 0.243 0.000 1.296 146 A HN 0.561 nan 8.150 nan 0.000 0.423 147 I N 1.693 122.351 120.570 0.147 0.000 2.359 147 I HA 0.463 4.634 4.170 0.002 0.000 0.294 147 I C -0.013 176.145 176.117 0.069 0.000 0.987 147 I CA -0.309 61.016 61.300 0.042 0.000 1.225 147 I CB 1.328 39.221 38.000 -0.178 0.000 1.366 147 I HN 0.779 nan 8.210 nan 0.000 0.466 148 H N 2.694 121.736 119.070 -0.048 0.000 3.436 148 H HA 0.859 5.416 4.556 0.002 0.000 0.312 148 H C 0.407 175.705 175.328 -0.049 0.000 1.675 148 H CA 0.067 56.095 56.048 -0.034 0.000 1.361 148 H CB 1.024 30.769 29.762 -0.027 0.000 1.731 148 H HN 0.789 nan 8.280 nan 0.000 0.732 149 G N -0.947 107.919 108.800 0.111 0.000 2.548 149 G HA2 0.103 4.064 3.960 0.002 0.000 0.208 149 G HA3 0.103 4.064 3.960 0.002 0.000 0.208 149 G C -1.299 173.588 174.900 -0.022 0.000 1.308 149 G CA -0.262 44.850 45.100 0.020 0.000 0.924 149 G HN 0.960 nan 8.290 nan 0.000 0.540 150 V N -0.273 119.614 119.914 -0.045 0.000 3.087 150 V HA 0.781 4.902 4.120 0.002 0.000 0.306 150 V C -0.681 175.361 176.094 -0.088 0.000 1.187 150 V CA -0.797 61.464 62.300 -0.065 0.000 0.999 150 V CB 1.847 33.645 31.823 -0.042 0.000 1.049 150 V HN 1.062 nan 8.190 nan 0.000 0.431 151 I N 5.159 125.655 120.570 -0.124 0.000 2.474 151 I HA 0.575 4.746 4.170 0.002 0.000 0.294 151 I C -0.812 175.240 176.117 -0.110 0.000 1.005 151 I CA -1.074 60.139 61.300 -0.146 0.000 1.113 151 I CB 2.103 39.950 38.000 -0.257 0.000 1.289 151 I HN 0.319 nan 8.210 nan 0.000 0.436 152 V N 6.097 125.956 119.914 -0.091 0.000 2.347 152 V HA 0.307 4.428 4.120 0.002 0.000 0.280 152 V C 0.321 176.373 176.094 -0.069 0.000 1.021 152 V CA -0.993 61.268 62.300 -0.065 0.000 0.847 152 V CB 1.248 33.043 31.823 -0.045 0.000 0.990 152 V HN 0.602 nan 8.190 nan 0.000 0.444 153 K N 3.090 123.454 120.400 -0.060 0.000 2.230 153 K HA 0.120 4.442 4.320 0.002 0.000 0.253 153 K C 1.251 177.827 176.600 -0.039 0.000 1.008 153 K CA -0.231 56.024 56.287 -0.054 0.000 0.910 153 K CB 0.976 33.453 32.500 -0.039 0.000 0.994 153 K HN 0.536 nan 8.250 nan 0.000 0.495 154 K N 1.421 121.800 120.400 -0.034 0.000 2.147 154 K HA -0.189 4.133 4.320 0.002 0.000 0.205 154 K C 0.959 177.548 176.600 -0.018 0.000 1.049 154 K CA 2.079 58.351 56.287 -0.024 0.000 0.936 154 K CB 0.012 32.501 32.500 -0.020 0.000 0.722 154 K HN 0.597 nan 8.250 nan 0.000 0.446 155 D N -1.480 118.909 120.400 -0.017 0.000 2.348 155 D HA -0.039 4.602 4.640 0.002 0.000 0.216 155 D C 1.139 177.432 176.300 -0.012 0.000 0.970 155 D CA 1.121 55.113 54.000 -0.012 0.000 0.889 155 D CB 0.047 40.841 40.800 -0.011 0.000 0.912 155 D HN 0.400 nan 8.370 nan 0.000 0.524 156 G N -1.004 107.787 108.800 -0.016 0.000 2.184 156 G HA2 -0.221 3.740 3.960 0.002 0.000 0.206 156 G HA3 -0.221 3.740 3.960 0.002 0.000 0.206 156 G C 0.259 175.151 174.900 -0.014 0.000 0.995 156 G CA 0.079 45.171 45.100 -0.014 0.000 0.651 156 G HN 0.414 nan 8.290 nan 0.000 0.511 157 T N 1.660 116.205 114.554 -0.015 0.000 2.817 157 T HA 0.453 4.804 4.350 0.002 0.000 0.295 157 T C 0.780 175.469 174.700 -0.017 0.000 0.958 157 T CA 0.326 62.419 62.100 -0.012 0.000 1.157 157 T CB 1.046 69.909 68.868 -0.009 0.000 0.898 157 T HN 0.291 nan 8.240 nan 0.000 0.536 158 I N 4.718 125.281 120.570 -0.012 0.000 2.301 158 I HA 0.240 4.411 4.170 0.002 0.000 0.292 158 I C 0.418 176.530 176.117 -0.008 0.000 1.046 158 I CA -0.678 60.612 61.300 -0.016 0.000 1.282 158 I CB 0.792 38.785 38.000 -0.011 0.000 1.409 158 I HN 0.386 nan 8.210 nan 0.000 0.484 159 V N 4.526 124.428 119.914 -0.020 0.000 2.427 159 V HA 0.522 4.643 4.120 0.002 0.000 0.286 159 V C -0.200 175.887 176.094 -0.011 0.000 1.034 159 V CA -0.733 61.573 62.300 0.010 0.000 0.893 159 V CB 1.467 33.303 31.823 0.022 0.000 0.982 159 V HN 0.571 nan 8.190 nan 0.000 0.452 160 N N 3.438 122.160 118.700 0.037 0.000 2.438 160 N HA 0.570 5.311 4.740 0.002 0.000 0.282 160 N C -0.759 174.781 175.510 0.051 0.000 1.037 160 N CA -0.270 52.792 53.050 0.020 0.000 0.942 160 N CB 2.041 40.544 38.487 0.026 0.000 1.136 160 N HN 0.663 nan 8.380 nan 0.000 0.481 161 V N 1.127 121.024 119.914 -0.029 0.000 2.495 161 V HA 0.421 4.542 4.120 0.002 0.000 0.298 161 V C -0.156 175.893 176.094 -0.075 0.000 1.031 161 V CA -0.686 61.593 62.300 -0.035 0.000 0.871 161 V CB 1.740 33.453 31.823 -0.184 0.000 0.988 161 V HN 0.834 nan 8.190 nan 0.000 0.432 162 C N 5.923 125.181 119.300 -0.070 0.000 3.309 162 C HA 0.583 5.045 4.460 0.002 0.000 0.335 162 C C -0.796 174.121 174.990 -0.121 0.000 1.018 162 C CA -0.225 58.636 59.018 -0.261 0.000 1.326 162 C CB -0.395 27.189 27.740 -0.260 0.000 1.752 162 C HN 0.682 nan 8.230 nan 0.000 0.567 163 V N 4.226 124.111 119.914 -0.048 0.000 2.513 163 V HA 0.868 4.989 4.120 0.002 0.000 0.299 163 V C 1.134 177.327 176.094 0.164 0.000 1.035 163 V CA 0.846 63.212 62.300 0.110 0.000 0.889 163 V CB 1.478 33.459 31.823 0.263 0.000 0.988 163 V HN 1.229 nan 8.190 nan 0.000 0.440 164 G N 2.976 111.861 108.800 0.142 0.000 2.179 164 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 164 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 164 G C 0.558 175.516 174.900 0.096 0.000 0.990 164 G CA 0.243 45.425 45.100 0.138 0.000 0.646 164 G HN 0.589 nan 8.290 nan 0.000 0.517 165 E N 0.722 120.959 120.200 0.063 0.000 2.099 165 E HA 0.072 4.423 4.350 0.002 0.000 0.191 165 E C 0.720 177.345 176.600 0.043 0.000 0.962 165 E CA 0.254 56.691 56.400 0.061 0.000 0.826 165 E CB -0.069 29.658 29.700 0.044 0.000 0.788 165 E HN 0.549 nan 8.360 nan 0.000 0.461 166 D N 2.015 122.432 120.400 0.027 0.000 2.399 166 D HA -0.036 4.606 4.640 0.002 0.000 0.241 166 D C 0.503 176.817 176.300 0.023 0.000 1.133 166 D CA 0.146 54.159 54.000 0.021 0.000 0.890 166 D CB 0.762 41.570 40.800 0.012 0.000 1.201 166 D HN -0.025 nan 8.370 nan 0.000 0.432 167 D N 0.889 121.302 120.400 0.021 0.000 2.384 167 D HA -0.109 4.532 4.640 0.002 0.000 0.222 167 D C 0.720 177.025 176.300 0.009 0.000 0.976 167 D CA 0.774 54.785 54.000 0.018 0.000 0.915 167 D CB 0.263 41.075 40.800 0.019 0.000 0.896 167 D HN 0.314 nan 8.370 nan 0.000 0.523 168 N N 0.527 119.231 118.700 0.006 0.000 2.184 168 N HA -0.005 4.737 4.740 0.002 0.000 0.206 168 N C -0.148 175.360 175.510 -0.004 0.000 1.151 168 N CA -0.050 52.999 53.050 -0.001 0.000 0.878 168 N CB 1.073 39.560 38.487 -0.001 0.000 1.014 168 N HN 0.114 nan 8.380 nan 0.000 0.512 169 D N 2.168 122.570 120.400 0.003 0.000 2.304 169 D HA 0.222 4.863 4.640 0.002 0.000 0.247 169 D C -1.789 174.498 176.300 -0.021 0.000 1.089 169 D CA -0.958 53.046 54.000 0.007 0.000 0.910 169 D CB 1.446 42.266 40.800 0.034 0.000 1.199 169 D HN 0.097 nan 8.370 nan 0.000 0.426 170 P HA 0.131 nan 4.420 nan 0.000 0.274 170 P C -0.375 176.775 177.300 -0.249 0.000 1.256 170 P CA -0.411 62.587 63.100 -0.170 0.000 0.795 170 P CB 0.902 32.468 31.700 -0.222 0.000 1.038 171 V N -3.002 116.677 119.914 -0.392 0.000 3.181 171 V HA 0.754 4.875 4.120 0.002 0.000 0.314 171 V C -0.629 175.022 176.094 -0.738 0.000 1.173 171 V CA -0.798 61.304 62.300 -0.329 0.000 1.052 171 V CB 1.331 33.102 31.823 -0.087 0.000 1.123 171 V HN 0.387 nan 8.190 nan 0.000 0.454 172 F N -0.905 119.070 119.950 0.041 0.000 2.675 172 F HA 1.017 5.545 4.527 0.001 0.000 0.324 172 F C 0.598 176.429 175.800 0.052 0.000 1.106 172 F CA 0.011 58.036 58.000 0.042 0.000 0.970 172 F CB 2.184 41.210 39.000 0.044 0.000 1.385 172 F HN 1.087 nan 8.300 nan 0.000 0.489 173 G N -0.361 108.595 108.800 0.259 0.000 2.466 173 G HA2 0.500 4.461 3.960 0.002 0.000 0.291 173 G HA3 0.500 4.461 3.960 0.002 0.000 0.291 173 G C -2.548 172.444 174.900 0.153 0.000 1.460 173 G CA -0.728 44.479 45.100 0.179 0.000 0.791 173 G HN 0.496 nan 8.290 nan 0.000 0.505 174 V N 1.268 121.269 119.914 0.144 0.000 2.427 174 V HA 0.631 4.752 4.120 0.002 0.000 0.286 174 V C 0.896 177.048 176.094 0.097 0.000 1.034 174 V CA -0.186 62.188 62.300 0.124 0.000 0.893 174 V CB 1.193 33.103 31.823 0.145 0.000 0.982 174 V HN 1.150 nan 8.190 nan 0.000 0.452 175 S N 2.843 118.589 115.700 0.077 0.000 2.645 175 S HA 0.654 5.125 4.470 0.002 0.000 0.266 175 S C -0.703 173.929 174.600 0.054 0.000 1.258 175 S CA -0.555 57.681 58.200 0.060 0.000 0.990 175 S CB 1.682 64.912 63.200 0.050 0.000 0.967 175 S HN 0.818 nan 8.310 nan 0.000 0.556 176 D N -0.523 119.903 120.400 0.044 0.000 2.931 176 D HA 0.319 4.960 4.640 0.002 0.000 0.215 176 D C -0.337 175.980 176.300 0.028 0.000 1.297 176 D CA -0.614 53.407 54.000 0.035 0.000 0.892 176 D CB 0.843 41.666 40.800 0.039 0.000 1.642 176 D HN 0.662 nan 8.370 nan 0.000 0.560 177 I N 2.445 123.029 120.570 0.023 0.000 3.017 177 I HA -0.036 4.135 4.170 0.002 0.000 0.310 177 I C 1.050 177.178 176.117 0.018 0.000 1.220 177 I CA -0.098 61.216 61.300 0.023 0.000 1.450 177 I CB -0.183 37.828 38.000 0.019 0.000 1.317 177 I HN 0.340 nan 8.210 nan 0.000 0.570 178 L N 5.030 126.272 121.223 0.030 0.000 2.467 178 L HA 0.192 4.534 4.340 0.002 0.000 0.270 178 L C 1.493 178.343 176.870 -0.035 0.000 1.205 178 L CA -0.888 53.961 54.840 0.015 0.000 0.828 178 L CB 0.714 42.833 42.059 0.099 0.000 1.101 178 L HN 0.666 nan 8.230 nan 0.000 0.479 179 V N -0.965 118.864 119.914 -0.142 0.000 2.469 179 V HA -0.264 3.857 4.120 0.002 0.000 0.251 179 V C 2.255 178.260 176.094 -0.148 0.000 1.064 179 V CA 1.754 63.954 62.300 -0.168 0.000 1.066 179 V CB -1.479 30.203 31.823 -0.235 0.000 0.667 179 V HN 0.976 nan 8.190 nan 0.000 0.461 180 H N 0.353 119.429 119.070 0.009 0.000 2.422 180 H HA -0.000 4.557 4.556 0.002 0.000 0.298 180 H C 1.551 176.884 175.328 0.007 0.000 1.098 180 H CA 2.054 58.107 56.048 0.007 0.000 1.315 180 H CB 0.072 29.838 29.762 0.007 0.000 1.382 180 H HN 0.463 nan 8.280 nan 0.000 0.523 181 L N -0.542 120.746 121.223 0.108 0.000 3.069 181 L HA 0.305 4.646 4.340 0.002 0.000 0.271 181 L C 1.780 178.671 176.870 0.033 0.000 1.201 181 L CA 0.166 55.045 54.840 0.065 0.000 1.015 181 L CB 0.407 42.503 42.059 0.062 0.000 1.371 181 L HN 0.040 nan 8.230 nan 0.000 0.574 182 A N -1.238 121.593 122.820 0.018 0.000 2.259 182 A HA 0.020 4.341 4.320 0.002 0.000 0.208 182 A C 2.288 179.875 177.584 0.005 0.000 1.201 182 A CA 0.997 53.038 52.037 0.005 0.000 0.824 182 A CB -0.265 18.730 19.000 -0.008 0.000 0.838 182 A HN 0.298 nan 8.150 nan 0.000 0.485 183 S N 0.360 116.066 115.700 0.011 0.000 2.368 183 S HA -0.275 4.196 4.470 0.002 0.000 0.226 183 S C 1.816 176.420 174.600 0.007 0.000 1.044 183 S CA 2.083 60.289 58.200 0.010 0.000 1.062 183 S CB -0.291 62.919 63.200 0.016 0.000 0.931 183 S HN 0.704 nan 8.310 nan 0.000 0.440 184 E N 0.318 120.523 120.200 0.008 0.000 2.333 184 E HA -0.080 4.271 4.350 0.002 0.000 0.198 184 E C 1.103 177.704 176.600 0.001 0.000 1.007 184 E CA 0.383 56.786 56.400 0.005 0.000 0.845 184 E CB 0.020 29.723 29.700 0.005 0.000 0.766 184 E HN 0.611 nan 8.360 nan 0.000 0.507 185 Q N 1.124 120.925 119.800 0.001 0.000 2.835 185 Q HA 0.120 4.461 4.340 0.002 0.000 0.235 185 Q C 0.547 176.546 176.000 -0.000 0.000 1.313 185 Q CA -0.213 55.589 55.803 -0.002 0.000 1.053 185 Q CB 0.166 28.902 28.738 -0.002 0.000 1.443 185 Q HN 0.395 nan 8.270 nan 0.000 0.576 186 L N -0.107 121.116 121.223 0.000 0.000 2.885 186 L HA 0.533 4.874 4.340 0.002 0.000 0.251 186 L C 0.274 177.146 176.870 0.002 0.000 1.071 186 L CA -0.425 54.417 54.840 0.002 0.000 0.956 186 L CB 0.197 42.258 42.059 0.003 0.000 1.483 186 L HN 0.194 nan 8.230 nan 0.000 0.525 187 E N 3.108 123.307 120.200 -0.000 0.000 2.465 187 E HA 0.065 4.416 4.350 0.002 0.000 0.260 187 E C -0.510 176.090 176.600 -0.000 0.000 0.980 187 E CA 0.300 56.699 56.400 -0.001 0.000 0.927 187 E CB 0.260 29.958 29.700 -0.004 0.000 0.934 187 E HN 0.108 nan 8.360 nan 0.000 0.459 188 K N 3.501 123.902 120.400 0.002 0.000 5.135 188 K HA -0.277 4.044 4.320 0.002 0.000 0.556 188 K C 0.538 177.143 176.600 0.008 0.000 1.469 188 K CA 1.081 57.371 56.287 0.005 0.000 1.255 188 K CB -0.303 32.199 32.500 0.002 0.000 1.862 188 K HN 0.761 nan 8.250 nan 0.000 0.289 189 K N 2.334 122.742 120.400 0.012 0.000 2.209 189 K HA -0.125 4.196 4.320 0.002 0.000 0.204 189 K C 1.955 178.571 176.600 0.025 0.000 1.048 189 K CA 1.422 57.720 56.287 0.018 0.000 0.940 189 K CB -0.048 32.463 32.500 0.018 0.000 0.729 189 K HN 0.610 nan 8.250 nan 0.000 0.451 190 A N 0.251 123.083 122.820 0.020 0.000 1.985 190 A HA -0.157 4.164 4.320 0.002 0.000 0.223 190 A C 0.671 178.286 177.584 0.051 0.000 1.189 190 A CA 1.984 54.037 52.037 0.027 0.000 0.658 190 A CB -0.235 18.776 19.000 0.018 0.000 0.820 190 A HN 0.285 nan 8.150 nan 0.000 0.464 191 S N -3.075 112.643 115.700 0.029 0.000 2.354 191 S HA 0.360 4.832 4.470 0.002 0.000 0.306 191 S C -0.340 174.238 174.600 -0.037 0.000 0.900 191 S CA -0.333 57.871 58.200 0.008 0.000 0.921 191 S CB 0.920 64.117 63.200 -0.007 0.000 1.209 191 S HN 0.366 nan 8.310 nan 0.000 0.433 192 K N 2.068 122.443 120.400 -0.041 0.000 2.533 192 K HA 0.500 4.821 4.320 0.002 0.000 0.202 192 K C -1.036 175.523 176.600 -0.068 0.000 1.096 192 K CA 0.292 56.550 56.287 -0.047 0.000 1.056 192 K CB 1.050 33.539 32.500 -0.019 0.000 0.890 192 K HN 0.362 nan 8.250 nan 0.000 0.552 193 V N 1.863 121.707 119.914 -0.116 0.000 2.555 193 V HA 0.410 4.532 4.120 0.002 0.000 0.283 193 V C -0.347 175.495 176.094 -0.420 0.000 1.020 193 V CA -0.468 61.741 62.300 -0.150 0.000 0.883 193 V CB 1.449 33.251 31.823 -0.036 0.000 1.030 193 V HN 0.238 nan 8.190 nan 0.000 0.448 194 I N 1.658 121.941 120.570 -0.477 0.000 4.845 194 I HA 0.173 4.344 4.170 0.002 0.000 0.376 194 I C 1.394 177.214 176.117 -0.496 0.000 1.188 194 I CA 0.084 60.876 61.300 -0.846 0.000 1.390 194 I CB 0.470 38.027 38.000 -0.739 0.000 1.939 194 I HN 0.759 nan 8.210 nan 0.000 0.641 195 E N 1.677 121.715 120.200 -0.269 0.000 2.589 195 E HA -0.058 4.293 4.350 0.002 0.000 0.266 195 E C 0.437 176.969 176.600 -0.113 0.000 1.387 195 E CA 0.954 57.263 56.400 -0.152 0.000 1.155 195 E CB 0.240 29.888 29.700 -0.088 0.000 0.967 195 E HN 0.204 nan 8.360 nan 0.000 0.529 196 G N 0.244 109.009 108.800 -0.059 0.000 4.773 196 G HA2 0.115 4.076 3.960 0.002 0.000 0.269 196 G HA3 0.115 4.076 3.960 0.002 0.000 0.269 196 G C -0.617 174.292 174.900 0.014 0.000 0.992 196 G CA -0.369 44.721 45.100 -0.016 0.000 0.775 196 G HN 0.384 nan 8.290 nan 0.000 0.471 197 E N 1.378 121.591 120.200 0.022 0.000 4.170 197 E HA 0.202 4.553 4.350 0.002 0.000 0.215 197 E C -1.214 175.477 176.600 0.153 0.000 1.119 197 E CA -0.481 55.964 56.400 0.075 0.000 1.396 197 E CB 0.233 29.905 29.700 -0.047 0.000 1.182 197 E HN 0.465 nan 8.360 nan 0.000 0.438 198 D N -0.204 120.268 120.400 0.119 0.000 2.621 198 D HA 0.574 5.215 4.640 0.002 0.000 0.255 198 D C 0.218 176.578 176.300 0.100 0.000 1.122 198 D CA -1.306 52.757 54.000 0.105 0.000 1.096 198 D CB 0.898 41.743 40.800 0.075 0.000 1.282 198 D HN -0.038 nan 8.370 nan 0.000 0.619 199 L N 0.807 122.084 121.223 0.090 0.000 2.492 199 L HA -0.105 4.237 4.340 0.002 0.000 0.668 199 L C -1.436 175.471 176.870 0.063 0.000 1.022 199 L CA -0.276 54.619 54.840 0.093 0.000 1.371 199 L CB -1.738 40.374 42.059 0.088 0.000 2.041 199 L HN 0.800 nan 8.230 nan 0.000 0.953 200 N N 5.386 124.128 118.700 0.070 0.000 2.472 200 N HA 0.450 5.191 4.740 0.002 0.000 0.277 200 N C 1.132 176.724 175.510 0.136 0.000 1.081 200 N CA -0.226 52.846 53.050 0.036 0.000 0.973 200 N CB 1.086 39.580 38.487 0.011 0.000 1.105 200 N HN 0.793 nan 8.380 nan 0.000 0.470 201 I N -1.163 119.482 120.570 0.125 0.000 3.956 201 I HA 0.325 4.497 4.170 0.002 0.000 0.333 201 I C -0.110 176.113 176.117 0.176 0.000 1.302 201 I CA -0.395 61.079 61.300 0.290 0.000 1.122 201 I CB -0.217 37.928 38.000 0.241 0.000 1.013 201 I HN 0.486 nan 8.210 nan 0.000 0.405 202 L N -0.835 120.430 121.223 0.070 0.000 2.781 202 L HA 0.603 4.944 4.340 0.002 0.000 0.256 202 L C -1.699 175.177 176.870 0.010 0.000 0.930 202 L CA -0.732 54.131 54.840 0.037 0.000 0.967 202 L CB 1.359 43.447 42.059 0.047 0.000 1.551 202 L HN -0.031 nan 8.230 nan 0.000 0.445 203 I N 1.673 122.245 120.570 0.005 0.000 3.474 203 I HA 0.918 5.089 4.170 0.002 0.000 0.294 203 I C 1.646 177.766 176.117 0.005 0.000 1.185 203 I CA 1.053 62.353 61.300 0.001 0.000 1.003 203 I CB 1.746 39.745 38.000 -0.001 0.000 1.327 203 I HN 0.990 nan 8.210 nan 0.000 0.541 204 G N 1.050 109.853 108.800 0.005 0.000 3.318 204 G HA2 -0.395 3.566 3.960 0.002 0.000 0.519 204 G HA3 -0.395 3.566 3.960 0.002 0.000 0.519 204 G C 0.587 175.494 174.900 0.012 0.000 0.920 204 G CA 1.057 46.162 45.100 0.008 0.000 0.758 204 G HN 1.173 nan 8.290 nan 0.000 1.160 205 S N -0.626 115.080 115.700 0.010 0.000 3.348 205 S HA -0.226 4.245 4.470 0.002 0.000 0.366 205 S C 0.291 174.903 174.600 0.019 0.000 0.953 205 S CA 1.041 59.248 58.200 0.012 0.000 1.255 205 S CB -1.222 61.984 63.200 0.009 0.000 0.906 205 S HN 1.287 nan 8.310 nan 0.000 0.495 206 I N 1.201 121.784 120.570 0.022 0.000 2.354 206 I HA 0.614 4.785 4.170 0.002 0.000 0.286 206 I C -2.304 173.834 176.117 0.035 0.000 1.007 206 I CA -1.742 59.578 61.300 0.032 0.000 1.167 206 I CB 1.997 40.014 38.000 0.029 0.000 1.320 206 I HN 0.087 nan 8.210 nan 0.000 0.458 207 P HA 0.260 nan 4.420 nan 0.000 0.295 207 P C -1.625 175.711 177.300 0.060 0.000 1.074 207 P CA -0.379 62.761 63.100 0.068 0.000 0.668 207 P CB 1.356 33.123 31.700 0.113 0.000 1.696 208 L N 1.378 122.660 121.223 0.099 0.000 2.257 208 L HA 0.441 4.783 4.340 0.002 0.000 0.290 208 L C 0.344 177.269 176.870 0.093 0.000 1.044 208 L CA -0.056 54.819 54.840 0.059 0.000 0.810 208 L CB -0.271 41.766 42.059 -0.036 0.000 1.193 208 L HN 0.268 nan 8.230 nan 0.000 0.425 209 K N 2.568 122.999 120.400 0.053 0.000 3.185 209 K HA -0.265 4.056 4.320 0.002 0.000 0.298 209 K C 0.013 176.643 176.600 0.050 0.000 1.178 209 K CA 1.150 57.465 56.287 0.047 0.000 0.882 209 K CB -1.914 30.616 32.500 0.050 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.700 118.735 120.400 0.059 0.000 2.701 210 D HA -0.178 4.463 4.640 0.002 0.000 0.235 210 D C 0.670 176.994 176.300 0.040 0.000 1.155 210 D CA 1.531 55.560 54.000 0.048 0.000 0.649 210 D CB -1.782 39.037 40.800 0.032 0.000 1.050 210 D HN 0.607 nan 8.370 nan 0.000 0.425 211 G N 0.193 109.024 108.800 0.051 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 0.725 175.620 174.900 -0.008 0.000 1.231 211 G CA -0.050 45.064 45.100 0.025 0.000 1.608 211 G HN 0.172 nan 8.290 nan 0.000 0.628 212 E N 0.463 120.661 120.200 -0.003 0.000 3.454 212 E HA -0.282 4.069 4.350 0.002 0.000 0.262 212 E C 0.349 176.920 176.600 -0.049 0.000 1.466 212 E CA 1.420 57.809 56.400 -0.018 0.000 2.118 212 E CB -0.813 28.874 29.700 -0.022 0.000 2.041 212 E HN 0.741 nan 8.360 nan 0.000 0.490 213 E N 0.527 120.692 120.200 -0.059 0.000 6.253 213 E HA -0.227 4.124 4.350 0.002 0.000 0.182 213 E C 0.422 176.996 176.600 -0.044 0.000 1.242 213 E CA 0.925 57.274 56.400 -0.085 0.000 1.417 213 E CB -0.392 29.187 29.700 -0.202 0.000 0.969 213 E HN 0.455 nan 8.360 nan 0.000 0.317 214 K N 1.904 122.291 120.400 -0.021 0.000 2.113 214 K HA -0.296 4.025 4.320 0.002 0.000 0.224 214 K C 0.776 177.384 176.600 0.014 0.000 0.975 214 K CA 2.561 58.849 56.287 0.000 0.000 0.973 214 K CB -0.374 32.129 32.500 0.005 0.000 0.867 214 K HN 0.634 nan 8.250 nan 0.000 0.470 215 Q N 1.273 121.085 119.800 0.020 0.000 3.107 215 Q HA 0.035 4.376 4.340 0.002 0.000 0.268 215 Q C 0.599 176.640 176.000 0.069 0.000 1.382 215 Q CA 0.092 55.922 55.803 0.045 0.000 0.927 215 Q CB 0.095 28.868 28.738 0.058 0.000 1.755 215 Q HN 0.262 nan 8.270 nan 0.000 0.545 216 K N 0.055 120.490 120.400 0.060 0.000 2.001 216 K HA -0.115 4.206 4.320 0.002 0.000 0.208 216 K C 1.835 178.495 176.600 0.100 0.000 1.048 216 K CA 1.067 57.407 56.287 0.090 0.000 0.932 216 K CB 0.086 32.622 32.500 0.059 0.000 0.715 216 K HN 0.203 nan 8.250 nan 0.000 0.437 217 V N 2.284 122.234 119.914 0.060 0.000 2.324 217 V HA -0.311 3.810 4.120 0.002 0.000 0.250 217 V C 2.403 178.525 176.094 0.047 0.000 1.060 217 V CA 1.850 64.175 62.300 0.042 0.000 1.042 217 V CB -0.468 31.366 31.823 0.019 0.000 0.650 217 V HN 0.371 nan 8.190 nan 0.000 0.450 218 K N -0.327 120.107 120.400 0.056 0.000 1.985 218 K HA -0.276 4.045 4.320 0.002 0.000 0.210 218 K C 2.324 178.984 176.600 0.100 0.000 1.047 218 K CA 2.079 58.402 56.287 0.060 0.000 0.932 218 K CB -0.398 32.142 32.500 0.066 0.000 0.716 218 K HN 0.559 nan 8.250 nan 0.000 0.439 219 H N 0.846 119.934 119.070 0.031 0.000 2.362 219 H HA -0.205 4.352 4.556 0.002 0.000 0.294 219 H C 1.897 177.247 175.328 0.037 0.000 1.113 219 H CA 2.485 58.554 56.048 0.035 0.000 1.253 219 H CB -0.485 29.294 29.762 0.029 0.000 1.363 219 H HN 0.419 nan 8.280 nan 0.000 0.494 220 N N -0.417 118.285 118.700 0.004 0.000 2.084 220 N HA -0.144 4.597 4.740 0.002 0.000 0.190 220 N C 1.935 177.419 175.510 -0.043 0.000 1.030 220 N CA 1.485 54.506 53.050 -0.049 0.000 0.849 220 N CB -0.456 38.038 38.487 0.013 0.000 1.012 220 N HN 0.393 nan 8.380 nan 0.000 0.423 221 I N -0.053 120.519 120.570 0.004 0.000 2.286 221 I HA -0.126 4.045 4.170 0.002 0.000 0.248 221 I C 2.129 178.270 176.117 0.040 0.000 1.115 221 I CA 0.993 62.313 61.300 0.033 0.000 1.392 221 I CB -0.425 37.607 38.000 0.053 0.000 1.065 221 I HN 0.294 nan 8.210 nan 0.000 0.418 222 M N 0.494 120.109 119.600 0.025 0.000 2.117 222 M HA -0.223 4.258 4.480 0.002 0.000 0.262 222 M C 2.185 178.477 176.300 -0.013 0.000 1.065 222 M CA 1.756 57.081 55.300 0.042 0.000 1.114 222 M CB -0.715 31.915 32.600 0.050 0.000 1.361 222 M HN 0.143 nan 8.290 nan 0.000 0.408 223 K N 0.320 120.661 120.400 -0.098 0.000 2.057 223 K HA -0.138 4.183 4.320 0.002 0.000 0.207 223 K C 1.885 178.462 176.600 -0.037 0.000 1.049 223 K CA 1.784 58.007 56.287 -0.107 0.000 0.931 223 K CB -0.622 31.762 32.500 -0.194 0.000 0.714 223 K HN 0.498 nan 8.250 nan 0.000 0.440 224 I N 1.077 121.638 120.570 -0.015 0.000 2.226 224 I HA -0.270 3.901 4.170 0.002 0.000 0.245 224 I C 2.289 178.436 176.117 0.050 0.000 1.100 224 I CA 0.651 61.960 61.300 0.014 0.000 1.374 224 I CB -0.162 37.857 38.000 0.031 0.000 1.057 224 I HN 0.086 nan 8.210 nan 0.000 0.413 225 L N 0.875 122.150 121.223 0.085 0.000 2.376 225 L HA -0.145 4.196 4.340 0.002 0.000 0.219 225 L C 1.979 178.936 176.870 0.146 0.000 1.133 225 L CA 1.436 56.373 54.840 0.162 0.000 0.816 225 L CB -0.785 41.370 42.059 0.160 0.000 0.933 225 L HN 0.263 nan 8.230 nan 0.000 0.449 226 N N -0.647 118.089 118.700 0.059 0.000 2.251 226 N HA -0.139 4.602 4.740 0.002 0.000 0.181 226 N C 1.701 177.221 175.510 0.016 0.000 1.019 226 N CA 1.087 54.157 53.050 0.032 0.000 0.862 226 N CB 0.124 38.610 38.487 -0.002 0.000 0.992 226 N HN 0.329 nan 8.380 nan 0.000 0.429 227 E N 0.114 120.310 120.200 -0.007 0.000 2.038 227 E HA -0.125 4.226 4.350 0.002 0.000 0.195 227 E C 0.165 176.718 176.600 -0.077 0.000 1.000 227 E CA 1.041 57.420 56.400 -0.035 0.000 0.803 227 E CB -0.009 29.668 29.700 -0.038 0.000 0.750 227 E HN 0.381 nan 8.360 nan 0.000 0.448 228 K N 0.009 120.332 120.400 -0.129 0.000 2.168 228 K HA 0.190 4.511 4.320 0.002 0.000 0.258 228 K C -0.361 176.064 176.600 -0.290 0.000 1.010 228 K CA -0.216 55.846 56.287 -0.375 0.000 0.929 228 K CB 0.544 32.657 32.500 -0.645 0.000 0.998 228 K HN 0.044 nan 8.250 nan 0.000 0.479 229 Y N -0.258 120.022 120.300 -0.033 0.000 2.904 229 Y HA -0.438 4.113 4.550 0.002 0.000 0.466 229 Y C 0.687 176.557 175.900 -0.049 0.000 1.202 229 Y CA 1.092 59.164 58.100 -0.047 0.000 2.492 229 Y CB -0.773 37.649 38.460 -0.064 0.000 1.237 229 Y HN 0.774 nan 8.280 nan 0.000 0.633 230 D N -0.279 120.208 120.400 0.144 0.000 4.356 230 D HA 0.183 4.824 4.640 0.002 0.000 0.212 230 D C -0.866 175.431 176.300 -0.004 0.000 1.367 230 D CA 0.518 54.543 54.000 0.042 0.000 0.791 230 D CB -0.854 39.959 40.800 0.021 0.000 1.503 230 D HN 0.611 nan 8.370 nan 0.000 0.800 231 I N -1.398 119.154 120.570 -0.030 0.000 3.223 231 I HA 0.770 4.941 4.170 0.002 0.000 0.317 231 I C 0.523 176.575 176.117 -0.109 0.000 1.050 231 I CA -0.586 60.637 61.300 -0.129 0.000 1.069 231 I CB 1.569 39.393 38.000 -0.293 0.000 1.406 231 I HN 0.036 nan 8.210 nan 0.000 0.596 232 S N -0.223 115.394 115.700 -0.140 0.000 2.745 232 S HA 0.340 4.811 4.470 0.002 0.000 0.306 232 S C 0.553 175.111 174.600 -0.069 0.000 1.137 232 S CA -0.692 57.469 58.200 -0.066 0.000 0.900 232 S CB 1.630 64.812 63.200 -0.030 0.000 1.176 232 S HN 0.774 nan 8.310 nan 0.000 0.520 233 E N 0.468 120.699 120.200 0.052 0.000 2.160 233 E HA -0.143 4.208 4.350 0.002 0.000 0.195 233 E C 1.002 177.720 176.600 0.198 0.000 0.991 233 E CA 0.970 57.482 56.400 0.186 0.000 0.810 233 E CB -0.014 29.788 29.700 0.171 0.000 0.742 233 E HN 0.718 nan 8.360 nan 0.000 0.466 234 E N -0.507 119.735 120.200 0.070 0.000 4.471 234 E HA -0.115 4.237 4.350 0.002 0.000 0.438 234 E C 0.308 176.885 176.600 -0.037 0.000 1.497 234 E CA 0.416 56.847 56.400 0.053 0.000 2.657 234 E CB 0.409 30.121 29.700 0.019 0.000 1.488 234 E HN -0.062 nan 8.360 nan 0.000 0.743 235 D N -1.693 118.674 120.400 -0.056 0.000 3.177 235 D HA -0.274 4.367 4.640 0.002 0.000 0.179 235 D C 1.144 177.371 176.300 -0.120 0.000 1.613 235 D CA 1.993 55.912 54.000 -0.135 0.000 2.105 235 D CB -1.521 39.125 40.800 -0.257 0.000 1.351 235 D HN 0.419 nan 8.370 nan 0.000 0.417 236 F N 0.993 120.918 119.950 -0.041 0.000 2.202 236 F HA -0.164 4.364 4.527 0.002 0.000 0.301 236 F C 2.608 178.381 175.800 -0.046 0.000 1.082 236 F CA 1.085 59.055 58.000 -0.050 0.000 1.313 236 F CB -0.055 38.922 39.000 -0.038 0.000 1.024 236 F HN -0.001 nan 8.300 nan 0.000 0.495 237 V N -0.625 119.375 119.914 0.142 0.000 2.392 237 V HA -0.276 3.845 4.120 0.002 0.000 0.249 237 V C 1.622 177.732 176.094 0.027 0.000 1.059 237 V CA 2.043 64.382 62.300 0.066 0.000 1.051 237 V CB -0.847 31.000 31.823 0.040 0.000 0.658 237 V HN 0.436 nan 8.190 nan 0.000 0.455 238 S N -0.847 114.858 115.700 0.008 0.000 2.481 238 S HA 0.716 5.187 4.470 0.002 0.000 0.243 238 S C -0.012 174.572 174.600 -0.027 0.000 1.152 238 S CA 0.051 58.242 58.200 -0.016 0.000 1.168 238 S CB 0.397 63.581 63.200 -0.026 0.000 0.835 238 S HN 0.502 nan 8.310 nan 0.000 0.474 239 A N 0.837 123.656 122.820 -0.002 0.000 2.312 239 A HA 0.865 5.186 4.320 0.002 0.000 0.310 239 A C -0.427 177.151 177.584 -0.011 0.000 1.139 239 A CA -0.719 51.313 52.037 -0.009 0.000 0.886 239 A CB 1.010 20.044 19.000 0.057 0.000 1.350 239 A HN 0.358 nan 8.150 nan 0.000 0.479 240 E N 0.581 120.768 120.200 -0.022 0.000 2.593 240 E HA 0.450 4.801 4.350 0.002 0.000 0.232 240 E C -1.107 175.472 176.600 -0.036 0.000 1.026 240 E CA -0.614 55.763 56.400 -0.039 0.000 0.772 240 E CB -0.094 29.576 29.700 -0.049 0.000 1.310 240 E HN 0.530 nan 8.360 nan 0.000 0.413 241 L N 1.411 122.613 121.223 -0.035 0.000 2.653 241 L HA 0.259 4.600 4.340 0.002 0.000 0.288 241 L C -0.099 176.740 176.870 -0.052 0.000 1.243 241 L CA 0.705 55.520 54.840 -0.042 0.000 0.906 241 L CB 0.032 42.058 42.059 -0.055 0.000 1.154 241 L HN 0.295 nan 8.230 nan 0.000 0.498 242 E N 3.838 124.018 120.200 -0.033 0.000 2.640 242 E HA 0.372 4.723 4.350 0.002 0.000 0.360 242 E C -1.415 175.189 176.600 0.007 0.000 1.014 242 E CA -0.282 56.109 56.400 -0.015 0.000 0.757 242 E CB 1.208 30.918 29.700 0.017 0.000 1.565 242 E HN 0.552 nan 8.360 nan 0.000 0.381 243 I N 2.009 122.581 120.570 0.003 0.000 2.354 243 I HA 0.415 4.586 4.170 0.002 0.000 0.292 243 I C -0.139 176.012 176.117 0.057 0.000 0.989 243 I CA -0.815 60.508 61.300 0.038 0.000 1.188 243 I CB 1.729 39.764 38.000 0.058 0.000 1.342 243 I HN 0.097 nan 8.210 nan 0.000 0.457 244 V N 7.763 127.660 119.914 -0.028 0.000 3.049 244 V HA 0.546 4.667 4.120 0.002 0.000 0.309 244 V C -2.352 173.556 176.094 -0.311 0.000 1.148 244 V CA -1.743 60.386 62.300 -0.285 0.000 0.990 244 V CB 2.959 34.409 31.823 -0.622 0.000 1.039 244 V HN 0.546 nan 8.190 nan 0.000 0.430 245 P HA 0.186 nan 4.420 nan 0.000 0.266 245 P C -0.731 176.418 177.300 -0.250 0.000 1.195 245 P CA 0.192 63.043 63.100 -0.415 0.000 0.768 245 P CB 0.806 32.075 31.700 -0.718 0.000 0.838 246 A N 2.546 125.358 122.820 -0.014 0.000 2.286 246 A HA 0.738 5.059 4.320 0.002 0.000 0.286 246 A C 0.611 178.301 177.584 0.177 0.000 1.097 246 A CA 0.204 52.286 52.037 0.076 0.000 0.821 246 A CB -0.102 18.968 19.000 0.116 0.000 1.076 246 A HN 0.883 nan 8.150 nan 0.000 0.490 247 G N 0.564 109.462 108.800 0.163 0.000 2.640 247 G HA2 0.077 4.038 3.960 0.002 0.000 0.686 247 G HA3 0.077 4.038 3.960 0.002 0.000 0.686 247 G C -0.820 174.210 174.900 0.217 0.000 1.229 247 G CA -0.570 44.675 45.100 0.243 0.000 0.796 247 G HN 0.873 nan 8.290 nan 0.000 0.654 248 K N 0.779 121.275 120.400 0.161 0.000 2.154 248 K HA 0.686 5.008 4.320 0.002 0.000 0.264 248 K C 0.963 177.651 176.600 0.147 0.000 1.008 248 K CA 0.061 56.380 56.287 0.054 0.000 0.937 248 K CB 1.166 33.650 32.500 -0.026 0.000 1.002 248 K HN 1.195 nan 8.250 nan 0.000 0.469 249 A N 2.327 125.141 122.820 -0.010 0.000 2.448 249 A HA 0.188 4.509 4.320 0.002 0.000 0.239 249 A C -0.012 177.734 177.584 0.270 0.000 1.080 249 A CA 0.055 52.181 52.037 0.148 0.000 0.779 249 A CB 0.309 19.294 19.000 -0.025 0.000 1.026 249 A HN 0.607 nan 8.150 nan 0.000 0.499 250 R N 0.060 120.874 120.500 0.524 0.000 2.922 250 R HA 0.346 4.687 4.340 0.002 0.000 0.256 250 R C -1.486 175.092 176.300 0.464 0.000 1.138 250 R CA -0.928 55.534 56.100 0.603 0.000 0.995 250 R CB 0.819 31.289 30.300 0.282 0.000 1.226 250 R HN 0.755 nan 8.270 nan 0.000 0.481 251 D N 1.283 121.804 120.400 0.201 0.000 2.348 251 D HA 0.117 4.758 4.640 0.002 0.000 0.253 251 D C -0.829 175.540 176.300 0.115 0.000 1.161 251 D CA 0.374 54.416 54.000 0.069 0.000 0.876 251 D CB 0.507 41.272 40.800 -0.059 0.000 1.160 251 D HN 0.230 nan 8.370 nan 0.000 0.459 252 Y N 1.450 121.778 120.300 0.045 0.000 2.341 252 Y HA 0.448 4.999 4.550 0.002 0.000 0.337 252 Y C 0.488 176.385 175.900 -0.006 0.000 1.014 252 Y CA 0.209 58.318 58.100 0.016 0.000 1.111 252 Y CB 1.204 39.696 38.460 0.054 0.000 1.194 252 Y HN 0.608 nan 8.280 nan 0.000 0.462 253 G N 4.194 112.610 108.800 -0.641 0.000 2.712 253 G HA2 -0.242 3.719 3.960 0.002 0.000 0.686 253 G HA3 -0.242 3.719 3.960 0.002 0.000 0.686 253 G C -0.363 174.397 174.900 -0.234 0.000 1.181 253 G CA -0.532 44.325 45.100 -0.405 0.000 0.762 253 G HN 0.577 nan 8.290 nan 0.000 0.641 254 F N 0.868 120.719 119.950 -0.166 0.000 2.333 254 F HA 0.031 4.559 4.527 0.002 0.000 0.300 254 F C 2.358 178.095 175.800 -0.105 0.000 1.083 254 F CA 2.060 59.986 58.000 -0.123 0.000 1.395 254 F CB 0.129 39.068 39.000 -0.103 0.000 1.056 254 F HN 0.593 nan 8.300 nan 0.000 0.529 255 D N -1.474 118.972 120.400 0.077 0.000 2.424 255 D HA 0.053 4.694 4.640 0.002 0.000 0.220 255 D C 0.513 176.792 176.300 -0.035 0.000 1.150 255 D CA -0.240 53.753 54.000 -0.012 0.000 0.831 255 D CB -0.576 40.175 40.800 -0.083 0.000 0.981 255 D HN 0.098 nan 8.370 nan 0.000 0.500 256 R N 0.142 120.636 120.500 -0.011 0.000 3.484 256 R HA -0.201 4.140 4.340 0.002 0.000 0.260 256 R C 0.803 177.144 176.300 0.069 0.000 1.053 256 R CA 0.904 57.008 56.100 0.006 0.000 0.703 256 R CB -2.402 27.885 30.300 -0.023 0.000 1.089 256 R HN 0.482 nan 8.270 nan 0.000 0.459 257 S N -1.458 114.291 115.700 0.083 0.000 2.470 257 S HA 0.082 4.553 4.470 0.002 0.000 0.225 257 S C 0.887 175.701 174.600 0.356 0.000 1.006 257 S CA 0.204 58.525 58.200 0.203 0.000 0.934 257 S CB 0.321 63.527 63.200 0.010 0.000 0.778 257 S HN 0.271 nan 8.310 nan 0.000 0.517 258 M N 0.765 120.539 119.600 0.290 0.000 2.796 258 M HA 0.624 5.105 4.480 0.002 0.000 0.303 258 M C -1.445 175.030 176.300 0.292 0.000 1.240 258 M CA -0.787 54.699 55.300 0.309 0.000 0.831 258 M CB 2.435 35.235 32.600 0.333 0.000 1.750 258 M HN -0.135 nan 8.290 nan 0.000 0.484 259 V N 1.208 121.278 119.914 0.261 0.000 2.577 259 V HA 0.515 4.636 4.120 0.002 0.000 0.303 259 V C -0.984 175.250 176.094 0.233 0.000 1.042 259 V CA -0.612 61.855 62.300 0.279 0.000 0.872 259 V CB 1.788 33.780 31.823 0.282 0.000 0.998 259 V HN 0.883 nan 8.190 nan 0.000 0.423 260 M N 4.076 123.853 119.600 0.295 0.000 2.205 260 M HA 0.812 5.293 4.480 0.002 0.000 0.344 260 M C -0.007 176.548 176.300 0.424 0.000 1.085 260 M CA 0.108 55.570 55.300 0.270 0.000 1.001 260 M CB 1.345 34.106 32.600 0.267 0.000 1.626 260 M HN 0.921 nan 8.290 nan 0.000 0.442 261 G N 2.928 111.945 108.800 0.362 0.000 2.547 261 G HA2 0.260 4.222 3.960 0.002 0.000 0.291 261 G HA3 0.260 4.222 3.960 0.002 0.000 0.291 261 G C -2.630 172.238 174.900 -0.053 0.000 1.471 261 G CA -0.722 44.513 45.100 0.225 0.000 0.798 261 G HN 0.710 nan 8.290 nan 0.000 0.504 262 Y N 0.557 120.601 120.300 -0.428 0.000 2.301 262 Y HA 0.450 5.001 4.550 0.001 0.000 0.328 262 Y C 1.401 177.178 175.900 -0.206 0.000 1.242 262 Y CA 1.452 59.304 58.100 -0.413 0.000 1.323 262 Y CB 1.532 39.646 38.460 -0.576 0.000 1.266 262 Y HN 1.901 nan 8.280 nan 0.000 0.527 263 G N 3.368 111.489 108.800 -1.132 0.000 2.234 263 G HA2 -0.342 3.620 3.960 0.002 0.000 0.260 263 G HA3 -0.342 3.620 3.960 0.002 0.000 0.260 263 G C 1.104 175.805 174.900 -0.332 0.000 0.987 263 G CA 0.565 45.202 45.100 -0.772 0.000 0.625 263 G HN 0.645 nan 8.290 nan 0.000 0.532 264 Q N 0.448 120.112 119.800 -0.227 0.000 2.224 264 Q HA -0.197 4.144 4.340 0.002 0.000 0.213 264 Q C 1.074 177.022 176.000 -0.087 0.000 0.998 264 Q CA 1.523 57.263 55.803 -0.105 0.000 0.895 264 Q CB -0.408 28.299 28.738 -0.053 0.000 0.926 264 Q HN 0.731 nan 8.270 nan 0.000 0.417 265 D N 0.984 121.336 120.400 -0.081 0.000 2.433 265 D HA -0.091 4.550 4.640 0.002 0.000 0.274 265 D C 0.371 176.620 176.300 -0.085 0.000 1.344 265 D CA 0.820 54.814 54.000 -0.009 0.000 0.989 265 D CB 0.212 41.087 40.800 0.125 0.000 1.116 265 D HN 0.188 nan 8.370 nan 0.000 0.533 266 D N 2.328 122.652 120.400 -0.126 0.000 2.463 266 D HA -0.317 4.324 4.640 0.002 0.000 0.165 266 D C 1.438 177.602 176.300 -0.226 0.000 1.471 266 D CA 1.918 55.755 54.000 -0.271 0.000 1.333 266 D CB -0.758 39.568 40.800 -0.790 0.000 1.227 266 D HN 0.568 nan 8.370 nan 0.000 0.427 267 R N 0.483 120.871 120.500 -0.186 0.000 2.193 267 R HA -0.009 4.332 4.340 0.002 0.000 0.229 267 R C 2.561 178.849 176.300 -0.021 0.000 1.110 267 R CA 1.441 57.473 56.100 -0.113 0.000 0.988 267 R CB -0.325 29.903 30.300 -0.120 0.000 0.871 267 R HN 0.593 nan 8.270 nan 0.000 0.458 268 I N -0.570 119.991 120.570 -0.015 0.000 2.406 268 I HA -0.269 3.902 4.170 0.002 0.000 0.249 268 I C 1.607 177.792 176.117 0.113 0.000 1.122 268 I CA 0.984 62.318 61.300 0.057 0.000 1.431 268 I CB 0.039 38.057 38.000 0.031 0.000 1.087 268 I HN 0.316 nan 8.210 nan 0.000 0.424 269 C N 0.985 120.322 119.300 0.062 0.000 2.466 269 C HA 0.022 4.483 4.460 0.002 0.000 0.278 269 C C 3.062 178.144 174.990 0.153 0.000 1.288 269 C CA 0.824 59.922 59.018 0.133 0.000 1.722 269 C CB -1.222 26.565 27.740 0.079 0.000 2.017 269 C HN 0.661 nan 8.230 nan 0.000 0.488 270 A N -1.010 121.840 122.820 0.049 0.000 2.024 270 A HA -0.220 4.101 4.320 0.002 0.000 0.220 270 A C 1.914 179.565 177.584 0.112 0.000 1.164 270 A CA 1.691 53.747 52.037 0.032 0.000 0.643 270 A CB -0.719 18.256 19.000 -0.041 0.000 0.806 270 A HN 0.699 nan 8.150 nan 0.000 0.451 271 Y N 1.236 121.570 120.300 0.056 0.000 2.201 271 Y HA -0.134 4.417 4.550 0.002 0.000 0.292 271 Y C 2.979 179.012 175.900 0.221 0.000 1.119 271 Y CA 2.307 60.472 58.100 0.109 0.000 1.127 271 Y CB -0.680 37.818 38.460 0.062 0.000 1.019 271 Y HN 0.424 nan 8.280 nan 0.000 0.514 272 T N -1.708 112.985 114.554 0.231 0.000 2.720 272 T HA -0.239 4.112 4.350 0.002 0.000 0.268 272 T C 2.104 176.948 174.700 0.240 0.000 1.037 272 T CA 1.875 64.075 62.100 0.167 0.000 1.144 272 T CB -1.241 67.688 68.868 0.101 0.000 0.864 272 T HN 0.461 nan 8.240 nan 0.000 0.444 273 S N 1.108 117.025 115.700 0.362 0.000 2.399 273 S HA -0.086 4.385 4.470 0.002 0.000 0.231 273 S C 1.715 176.378 174.600 0.106 0.000 1.022 273 S CA 0.869 59.200 58.200 0.219 0.000 0.983 273 S CB -1.036 62.136 63.200 -0.047 0.000 0.803 273 S HN 0.500 nan 8.310 nan 0.000 0.480 274 F N 2.751 122.635 119.950 -0.111 0.000 2.039 274 F HA 0.025 4.554 4.527 0.002 0.000 0.294 274 F C 2.475 178.166 175.800 -0.182 0.000 1.130 274 F CA 1.809 59.698 58.000 -0.185 0.000 1.189 274 F CB -0.678 38.147 39.000 -0.292 0.000 0.983 274 F HN 0.152 nan 8.300 nan 0.000 0.471 275 E N 0.409 120.455 120.200 -0.257 0.000 2.070 275 E HA -0.287 4.064 4.350 0.002 0.000 0.197 275 E C 2.332 178.834 176.600 -0.163 0.000 1.004 275 E CA 1.220 57.453 56.400 -0.279 0.000 0.805 275 E CB -0.599 29.013 29.700 -0.147 0.000 0.744 275 E HN 0.517 nan 8.360 nan 0.000 0.451 276 A N 1.427 124.220 122.820 -0.045 0.000 1.873 276 A HA -0.265 4.057 4.320 0.002 0.000 0.218 276 A C 2.183 179.755 177.584 -0.020 0.000 1.193 276 A CA 2.161 54.212 52.037 0.023 0.000 0.629 276 A CB -0.576 18.515 19.000 0.151 0.000 0.826 276 A HN 0.259 nan 8.150 nan 0.000 0.447 277 M N -0.439 119.126 119.600 -0.057 0.000 2.159 277 M HA -0.057 4.424 4.480 0.002 0.000 0.263 277 M C 1.925 178.161 176.300 -0.107 0.000 1.063 277 M CA 1.791 57.053 55.300 -0.063 0.000 1.110 277 M CB -0.607 31.951 32.600 -0.069 0.000 1.374 277 M HN 0.448 nan 8.290 nan 0.000 0.411 278 L N 0.411 121.459 121.223 -0.292 0.000 1.976 278 L HA -0.177 4.165 4.340 0.002 0.000 0.209 278 L C 1.727 178.542 176.870 -0.092 0.000 1.071 278 L CA 2.037 56.702 54.840 -0.291 0.000 0.746 278 L CB -0.647 41.032 42.059 -0.632 0.000 0.890 278 L HN 0.578 nan 8.230 nan 0.000 0.432 279 E N -0.340 119.809 120.200 -0.085 0.000 2.301 279 E HA -0.060 4.291 4.350 0.002 0.000 0.195 279 E C 0.223 176.825 176.600 0.002 0.000 1.171 279 E CA -0.186 56.203 56.400 -0.019 0.000 1.142 279 E CB -0.112 29.586 29.700 -0.003 0.000 1.218 279 E HN 0.242 nan 8.360 nan 0.000 0.448 280 M N 3.273 122.877 119.600 0.006 0.000 2.080 280 M HA 0.197 4.678 4.480 0.002 0.000 0.350 280 M C -0.754 175.556 176.300 0.017 0.000 1.143 280 M CA -0.295 55.015 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 0.156 nan 8.290 nan 0.000 0.418 281 K N 2.916 123.322 120.400 0.011 0.000 2.221 281 K HA 0.423 4.744 4.320 0.002 0.000 0.243 281 K C -0.039 176.560 176.600 -0.002 0.000 0.968 281 K CA -0.794 55.495 56.287 0.003 0.000 0.846 281 K CB 1.276 33.779 32.500 0.005 0.000 1.141 281 K HN 0.638 nan 8.250 nan 0.000 0.434 282 N N 0.375 119.070 118.700 -0.009 0.000 2.522 282 N HA -0.192 4.549 4.740 0.002 0.000 0.281 282 N C -1.692 173.808 175.510 -0.018 0.000 1.267 282 N CA 0.745 53.787 53.050 -0.013 0.000 0.675 282 N CB -0.692 37.789 38.487 -0.009 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.180 125.986 122.820 -0.023 0.000 2.292 283 A HA 0.412 4.733 4.320 0.002 0.000 0.319 283 A C 1.131 178.688 177.584 -0.045 0.000 1.206 283 A CA -0.566 51.452 52.037 -0.032 0.000 0.835 283 A CB 1.223 20.207 19.000 -0.027 0.000 1.164 283 A HN 0.528 nan 8.150 nan 0.000 0.505 284 K N 1.225 121.592 120.400 -0.056 0.000 2.044 284 K HA 0.060 4.381 4.320 0.002 0.000 0.204 284 K C 0.336 176.885 176.600 -0.086 0.000 1.045 284 K CA 1.213 57.462 56.287 -0.064 0.000 0.951 284 K CB 0.009 32.471 32.500 -0.064 0.000 0.738 284 K HN 0.687 nan 8.250 nan 0.000 0.443 285 K N 1.347 121.683 120.400 -0.106 0.000 2.323 285 K HA 0.172 4.493 4.320 0.002 0.000 0.259 285 K C -1.184 175.330 176.600 -0.143 0.000 0.947 285 K CA -0.232 55.968 56.287 -0.145 0.000 0.819 285 K CB 1.434 33.837 32.500 -0.162 0.000 1.109 285 K HN -0.126 nan 8.250 nan 0.000 0.429 286 T N 3.342 117.786 114.554 -0.182 0.000 2.800 286 T HA -0.035 4.316 4.350 0.002 0.000 0.283 286 T C 0.312 174.978 174.700 -0.058 0.000 0.999 286 T CA -0.076 61.948 62.100 -0.128 0.000 1.176 286 T CB -0.962 67.789 68.868 -0.196 0.000 0.973 286 T HN 0.654 nan 8.240 nan 0.000 0.519 287 C N 4.313 123.633 119.300 0.033 0.000 2.493 287 C HA 0.922 5.383 4.460 0.002 0.000 0.326 287 C C -0.130 174.905 174.990 0.074 0.000 1.200 287 C CA -1.433 57.627 59.018 0.070 0.000 1.739 287 C CB 0.020 27.770 27.740 0.017 0.000 2.300 287 C HN 0.968 nan 8.230 nan 0.000 0.500 288 I N -0.719 119.869 120.570 0.031 0.000 2.769 288 I HA 0.689 4.860 4.170 0.002 0.000 0.298 288 I C -0.632 175.433 176.117 -0.086 0.000 1.128 288 I CA -0.386 60.831 61.300 -0.138 0.000 1.031 288 I CB 2.274 39.970 38.000 -0.506 0.000 1.235 288 I HN 0.620 nan 8.210 nan 0.000 0.423 289 T N 6.037 120.537 114.554 -0.089 0.000 2.779 289 T HA 0.650 5.001 4.350 0.002 0.000 0.280 289 T C -0.219 174.463 174.700 -0.029 0.000 0.987 289 T CA -0.282 61.792 62.100 -0.044 0.000 0.966 289 T CB 1.064 69.930 68.868 -0.004 0.000 0.933 289 T HN 0.385 nan 8.240 nan 0.000 0.442 290 I N 3.884 124.435 120.570 -0.032 0.000 2.493 290 I HA 0.530 4.701 4.170 0.002 0.000 0.298 290 I C -0.661 175.446 176.117 -0.016 0.000 0.998 290 I CA -0.970 60.326 61.300 -0.006 0.000 1.137 290 I CB 1.693 39.670 38.000 -0.039 0.000 1.310 290 I HN 0.331 nan 8.210 nan 0.000 0.445 291 L N 7.064 128.292 121.223 0.008 0.000 2.529 291 L HA 0.485 4.826 4.340 0.002 0.000 0.260 291 L C -0.330 176.550 176.870 0.017 0.000 0.997 291 L CA -0.612 54.227 54.840 -0.002 0.000 0.885 291 L CB 1.466 43.515 42.059 -0.017 0.000 1.185 291 L HN 0.446 nan 8.230 nan 0.000 0.442 292 V N -1.526 118.403 119.914 0.026 0.000 3.229 292 V HA 0.754 4.875 4.120 0.002 0.000 0.310 292 V C -0.674 175.459 176.094 0.066 0.000 1.206 292 V CA -0.483 61.840 62.300 0.039 0.000 1.051 292 V CB 2.187 34.025 31.823 0.025 0.000 1.183 292 V HN 0.696 nan 8.190 nan 0.000 0.466 293 D N -1.561 118.873 120.400 0.056 0.000 2.846 293 D HA 0.337 4.978 4.640 0.002 0.000 0.273 293 D C -0.157 176.170 176.300 0.046 0.000 1.145 293 D CA -0.431 53.613 54.000 0.074 0.000 1.091 293 D CB 1.156 41.992 40.800 0.059 0.000 1.364 293 D HN 0.483 nan 8.370 nan 0.000 0.613 294 K N -0.655 119.793 120.400 0.080 0.000 3.426 294 K HA -0.204 4.117 4.320 0.002 0.000 0.315 294 K C 1.127 177.708 176.600 -0.032 0.000 1.293 294 K CA 1.280 57.616 56.287 0.082 0.000 0.955 294 K CB -1.437 31.091 32.500 0.047 0.000 1.238 294 K HN 0.701 nan 8.250 nan 0.000 0.441 295 E N 1.660 121.785 120.200 -0.124 0.000 2.051 295 E HA -0.168 4.183 4.350 0.002 0.000 0.192 295 E C 1.096 177.518 176.600 -0.297 0.000 0.991 295 E CA 1.219 57.467 56.400 -0.252 0.000 0.799 295 E CB 0.189 29.602 29.700 -0.478 0.000 0.748 295 E HN 0.342 nan 8.360 nan 0.000 0.449 296 E N 0.297 120.264 120.200 -0.389 0.000 2.401 296 E HA -0.087 4.264 4.350 0.002 0.000 0.199 296 E C 1.621 177.986 176.600 -0.392 0.000 1.023 296 E CA 0.324 56.495 56.400 -0.383 0.000 0.859 296 E CB 0.210 29.628 29.700 -0.470 0.000 0.780 296 E HN 0.117 nan 8.360 nan 0.000 0.523 297 V N -1.043 118.683 119.914 -0.314 0.000 3.528 297 V HA 0.253 4.374 4.120 0.002 0.000 0.294 297 V C 1.099 177.125 176.094 -0.113 0.000 1.404 297 V CA 0.977 63.129 62.300 -0.247 0.000 1.065 297 V CB 0.729 32.483 31.823 -0.115 0.000 0.904 297 V HN 0.374 nan 8.190 nan 0.000 0.435 298 G N -0.651 108.091 108.800 -0.096 0.000 2.367 298 G HA2 -0.176 3.785 3.960 0.002 0.000 0.181 298 G HA3 -0.176 3.785 3.960 0.002 0.000 0.181 298 G C 0.435 175.313 174.900 -0.037 0.000 1.000 298 G CA 0.198 45.268 45.100 -0.050 0.000 0.693 298 G HN 0.905 nan 8.290 nan 0.000 0.480 299 S N -0.644 115.026 115.700 -0.051 0.000 3.672 299 S HA -0.221 4.250 4.470 0.002 0.000 0.319 299 S C 0.790 175.371 174.600 -0.033 0.000 1.151 299 S CA 1.153 59.322 58.200 -0.051 0.000 0.911 299 S CB -2.353 60.798 63.200 -0.081 0.000 0.939 299 S HN 2.079 nan 8.310 nan 0.000 0.524 300 I N 0.069 120.629 120.570 -0.017 0.000 3.494 300 I HA 0.640 4.811 4.170 0.002 0.000 0.266 300 I C 1.500 177.612 176.117 -0.008 0.000 1.264 300 I CA 0.127 61.421 61.300 -0.010 0.000 1.230 300 I CB -0.521 37.476 38.000 -0.005 0.000 1.420 300 I HN 0.196 nan 8.210 nan 0.000 0.675 301 G N -0.024 108.774 108.800 -0.004 0.000 2.590 301 G HA2 0.404 4.365 3.960 0.002 0.000 0.276 301 G HA3 0.404 4.365 3.960 0.002 0.000 0.276 301 G C 0.735 175.640 174.900 0.009 0.000 1.337 301 G CA 0.794 45.896 45.100 0.003 0.000 1.030 301 G HN 1.916 nan 8.290 nan 0.000 0.534 302 A N -2.625 120.206 122.820 0.017 0.000 1.470 302 A HA -0.228 4.093 4.320 0.002 0.000 0.224 302 A C 1.505 179.105 177.584 0.027 0.000 0.453 302 A CA 2.770 54.819 52.037 0.020 0.000 1.102 302 A CB -2.012 16.993 19.000 0.008 0.000 1.462 302 A HN 2.189 nan 8.150 nan 0.000 0.719 303 T N -3.755 110.812 114.554 0.022 0.000 3.672 303 T HA 0.610 4.961 4.350 0.002 0.000 0.296 303 T C 0.825 175.540 174.700 0.024 0.000 0.979 303 T CA 0.876 62.993 62.100 0.028 0.000 1.013 303 T CB 0.281 69.160 68.868 0.020 0.000 1.184 303 T HN 1.998 nan 8.240 nan 0.000 0.477 304 G N 1.195 110.003 108.800 0.015 0.000 2.917 304 G HA2 0.258 4.219 3.960 0.002 0.000 0.202 304 G HA3 0.258 4.219 3.960 0.002 0.000 0.202 304 G C 0.721 175.604 174.900 -0.029 0.000 1.302 304 G CA 0.069 45.165 45.100 -0.007 0.000 0.685 304 G HN 0.362 nan 8.290 nan 0.000 0.914 305 M N 2.051 121.631 119.600 -0.032 0.000 2.371 305 M HA 0.277 4.758 4.480 0.002 0.000 0.246 305 M C 0.811 177.105 176.300 -0.010 0.000 1.103 305 M CA -0.036 55.232 55.300 -0.054 0.000 1.010 305 M CB 0.153 32.712 32.600 -0.067 0.000 1.457 305 M HN 0.328 nan 8.290 nan 0.000 0.486 306 Q N 0.090 119.906 119.800 0.026 0.000 2.839 306 Q HA 0.029 4.370 4.340 0.002 0.000 0.229 306 Q C 0.570 176.643 176.000 0.121 0.000 1.140 306 Q CA 0.581 56.422 55.803 0.064 0.000 1.077 306 Q CB -0.377 28.404 28.738 0.073 0.000 1.335 306 Q HN 0.118 nan 8.270 nan 0.000 0.610 307 S N -0.885 114.910 115.700 0.159 0.000 2.556 307 S HA 0.016 4.487 4.470 0.002 0.000 0.216 307 S C 1.132 175.905 174.600 0.288 0.000 0.970 307 S CA -0.187 58.176 58.200 0.272 0.000 0.912 307 S CB 0.031 63.399 63.200 0.281 0.000 0.790 307 S HN 0.521 nan 8.310 nan 0.000 0.504 308 K N 1.598 122.126 120.400 0.213 0.000 2.189 308 K HA -0.193 4.128 4.320 0.002 0.000 0.207 308 K C 1.518 178.263 176.600 0.241 0.000 1.046 308 K CA 1.504 57.904 56.287 0.189 0.000 0.928 308 K CB -0.374 32.221 32.500 0.158 0.000 0.720 308 K HN 0.502 nan 8.250 nan 0.000 0.458 309 F N -0.071 119.966 119.950 0.144 0.000 2.220 309 F HA -0.048 4.480 4.527 0.002 0.000 0.290 309 F C 2.048 177.944 175.800 0.161 0.000 1.080 309 F CA 0.617 58.700 58.000 0.138 0.000 1.318 309 F CB -0.585 38.475 39.000 0.101 0.000 1.063 309 F HN -0.022 nan 8.300 nan 0.000 0.498 310 F N 2.542 122.631 119.950 0.232 0.000 2.000 310 F HA -0.196 4.332 4.527 0.002 0.000 0.296 310 F C 1.783 177.544 175.800 -0.066 0.000 1.159 310 F CA 1.956 59.998 58.000 0.071 0.000 1.183 310 F CB -1.205 37.940 39.000 0.242 0.000 0.959 310 F HN 0.226 nan 8.300 nan 0.000 0.490 311 E N 0.268 120.483 120.200 0.025 0.000 2.614 311 E HA 0.040 4.391 4.350 0.002 0.000 0.321 311 E C 0.417 176.962 176.600 -0.092 0.000 1.354 311 E CA 0.278 56.607 56.400 -0.117 0.000 1.469 311 E CB -0.729 28.987 29.700 0.026 0.000 1.197 311 E HN 0.495 nan 8.360 nan 0.000 0.497 312 N N 0.552 119.149 118.700 -0.171 0.000 2.223 312 N HA -0.076 4.665 4.740 0.002 0.000 0.309 312 N C 0.843 176.231 175.510 -0.204 0.000 0.844 312 N CA 0.665 53.636 53.050 -0.131 0.000 0.672 312 N CB 0.002 38.480 38.487 -0.014 0.000 2.157 312 N HN 0.182 nan 8.380 nan 0.000 0.984 313 T N 0.937 115.318 114.554 -0.289 0.000 2.915 313 T HA 0.021 4.372 4.350 0.002 0.000 0.269 313 T C 1.878 176.451 174.700 -0.211 0.000 1.071 313 T CA 1.353 63.309 62.100 -0.239 0.000 1.132 313 T CB 0.181 68.713 68.868 -0.561 0.000 0.878 313 T HN 0.031 nan 8.240 nan 0.000 0.479 314 V N 1.624 121.371 119.914 -0.278 0.000 2.302 314 V HA -0.015 4.106 4.120 0.002 0.000 0.243 314 V C 2.904 178.889 176.094 -0.181 0.000 1.036 314 V CA 1.409 63.570 62.300 -0.231 0.000 1.020 314 V CB -1.231 30.407 31.823 -0.310 0.000 0.657 314 V HN 0.469 nan 8.190 nan 0.000 0.453 315 A N -0.575 122.134 122.820 -0.184 0.000 2.139 315 A HA -0.308 4.013 4.320 0.002 0.000 0.221 315 A C 2.086 179.562 177.584 -0.180 0.000 1.159 315 A CA 2.109 54.054 52.037 -0.154 0.000 0.662 315 A CB -0.500 18.420 19.000 -0.132 0.000 0.796 315 A HN 0.637 nan 8.150 nan 0.000 0.463 316 D N -0.866 119.393 120.400 -0.235 0.000 2.323 316 D HA 0.050 4.691 4.640 0.002 0.000 0.218 316 D C 1.780 177.975 176.300 -0.175 0.000 0.973 316 D CA 0.325 54.148 54.000 -0.295 0.000 0.890 316 D CB 0.063 40.507 40.800 -0.594 0.000 1.011 316 D HN 0.442 nan 8.370 nan 0.000 0.499 317 I N 1.260 121.763 120.570 -0.112 0.000 2.454 317 I HA -0.208 3.963 4.170 0.002 0.000 0.254 317 I C 2.573 178.654 176.117 -0.060 0.000 1.156 317 I CA 0.411 61.685 61.300 -0.043 0.000 1.433 317 I CB -0.119 37.875 38.000 -0.010 0.000 1.082 317 I HN 0.112 nan 8.210 nan 0.000 0.432 318 M N 0.027 119.576 119.600 -0.085 0.000 2.149 318 M HA -0.148 4.333 4.480 0.002 0.000 0.261 318 M C 1.196 177.455 176.300 -0.069 0.000 1.064 318 M CA 1.485 56.740 55.300 -0.075 0.000 1.102 318 M CB 0.123 32.673 32.600 -0.083 0.000 1.369 318 M HN 0.079 nan 8.290 nan 0.000 0.408 326 E N -0.070 120.109 120.200 -0.035 0.000 2.907 326 E HA 0.196 4.547 4.350 0.002 0.000 0.197 326 E C 0.263 176.842 176.600 -0.035 0.000 1.150 326 E CA -0.480 55.898 56.400 -0.038 0.000 1.134 326 E CB 0.483 30.161 29.700 -0.036 0.000 2.214 326 E HN -0.072 nan 8.360 nan 0.000 0.541 327 L N 3.228 124.434 121.223 -0.029 0.000 2.685 327 L HA -0.182 4.159 4.340 0.002 0.000 0.305 327 L C 1.571 178.433 176.870 -0.014 0.000 1.258 327 L CA 0.780 55.607 54.840 -0.021 0.000 0.876 327 L CB 0.000 42.049 42.059 -0.017 0.000 1.124 327 L HN 0.487 nan 8.230 nan 0.000 0.507 328 K N 3.158 123.555 120.400 -0.006 0.000 2.037 328 K HA -0.324 3.997 4.320 0.002 0.000 0.229 328 K C 1.665 178.283 176.600 0.030 0.000 1.040 328 K CA 2.814 59.108 56.287 0.011 0.000 0.981 328 K CB -0.608 31.916 32.500 0.041 0.000 0.749 328 K HN 0.751 nan 8.250 nan 0.000 0.451 329 L N -4.168 117.076 121.223 0.035 0.000 4.252 329 L HA -0.433 3.908 4.340 0.002 0.000 0.370 329 L C 0.885 177.807 176.870 0.086 0.000 0.743 329 L CA 3.287 58.159 54.840 0.053 0.000 2.767 329 L CB -1.028 41.068 42.059 0.061 0.000 0.809 329 L HN 0.357 nan 8.230 nan 0.000 0.696 330 R N -1.451 119.110 120.500 0.101 0.000 1.384 330 R HA -0.317 4.024 4.340 0.002 0.000 0.053 330 R C 1.624 178.029 176.300 0.174 0.000 0.951 330 R CA 2.433 58.614 56.100 0.136 0.000 1.970 330 R CB -2.167 28.203 30.300 0.117 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.049 121.554 120.400 0.176 0.000 2.184 331 K HA -0.168 4.153 4.320 0.002 0.000 0.210 331 K C 2.046 178.804 176.600 0.264 0.000 1.048 331 K CA 2.449 58.880 56.287 0.240 0.000 0.931 331 K CB -0.722 31.927 32.500 0.247 0.000 0.718 331 K HN 0.573 nan 8.250 nan 0.000 0.465 332 A N 0.548 123.517 122.820 0.249 0.000 1.881 332 A HA -0.265 4.056 4.320 0.002 0.000 0.219 332 A C 2.185 179.978 177.584 0.349 0.000 1.215 332 A CA 2.261 54.490 52.037 0.319 0.000 0.648 332 A CB -0.860 18.334 19.000 0.324 0.000 0.832 332 A HN 0.270 nan 8.150 nan 0.000 0.455 333 L N -3.128 118.202 121.223 0.178 0.000 2.095 333 L HA -0.094 4.247 4.340 0.002 0.000 0.204 333 L C 2.569 179.545 176.870 0.177 0.000 1.080 333 L CA 1.413 56.293 54.840 0.067 0.000 0.759 333 L CB -0.726 41.226 42.059 -0.179 0.000 0.914 333 L HN 0.532 nan 8.230 nan 0.000 0.439 334 Y N 1.486 121.857 120.300 0.118 0.000 2.241 334 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 334 Y C 1.893 177.845 175.900 0.088 0.000 1.166 334 Y CA 1.509 59.680 58.100 0.118 0.000 1.203 334 Y CB -0.182 38.347 38.460 0.115 0.000 0.977 334 Y HN 0.230 nan 8.280 nan 0.000 0.529 335 N N 0.265 119.041 118.700 0.126 0.000 2.295 335 N HA 0.078 4.819 4.740 0.002 0.000 0.221 335 N C -0.417 175.103 175.510 0.017 0.000 1.129 335 N CA 0.269 53.328 53.050 0.015 0.000 0.836 335 N CB 0.308 38.831 38.487 0.061 0.000 1.040 335 N HN 0.092 nan 8.380 nan 0.000 0.494 336 S N 0.372 116.102 115.700 0.049 0.000 2.713 336 S HA 0.382 4.853 4.470 0.002 0.000 0.283 336 S C 0.104 174.705 174.600 0.002 0.000 1.161 336 S CA -0.615 57.644 58.200 0.099 0.000 0.999 336 S CB 1.844 65.170 63.200 0.211 0.000 1.039 336 S HN 0.127 nan 8.310 nan 0.000 0.548 337 E N 0.923 121.158 120.200 0.059 0.000 2.224 337 E HA 0.447 4.798 4.350 0.002 0.000 0.265 337 E C -0.933 175.814 176.600 0.245 0.000 0.878 337 E CA -0.250 56.200 56.400 0.083 0.000 0.759 337 E CB 2.105 31.956 29.700 0.252 0.000 1.164 337 E HN 0.456 nan 8.360 nan 0.000 0.414 338 M N 3.078 122.770 119.600 0.153 0.000 2.724 338 M HA 0.467 4.948 4.480 0.002 0.000 0.310 338 M C -1.511 174.852 176.300 0.105 0.000 1.217 338 M CA -0.904 54.484 55.300 0.146 0.000 0.894 338 M CB 1.262 33.863 32.600 0.001 0.000 1.719 338 M HN 0.462 nan 8.290 nan 0.000 0.479 339 L N 2.279 123.473 121.223 -0.047 0.000 2.625 339 L HA 0.326 4.667 4.340 0.002 0.000 0.255 339 L C -0.559 176.179 176.870 -0.221 0.000 1.493 339 L CA 0.182 54.888 54.840 -0.224 0.000 0.796 339 L CB 0.866 42.608 42.059 -0.529 0.000 1.064 339 L HN 0.753 nan 8.230 nan 0.000 0.516 340 S N 0.748 116.364 115.700 -0.141 0.000 2.589 340 S HA 0.245 4.717 4.470 0.002 0.000 0.306 340 S C 0.512 175.036 174.600 -0.127 0.000 1.221 340 S CA 0.072 58.193 58.200 -0.131 0.000 1.159 340 S CB -0.204 62.936 63.200 -0.099 0.000 0.990 340 S HN 0.595 nan 8.310 nan 0.000 0.514 341 S N 3.708 119.328 115.700 -0.133 0.000 2.638 341 S HA 0.763 5.234 4.470 0.002 0.000 0.298 341 S C -0.957 173.617 174.600 -0.043 0.000 1.111 341 S CA -0.792 57.359 58.200 -0.081 0.000 1.027 341 S CB 1.806 65.006 63.200 0.001 0.000 1.064 341 S HN 0.706 nan 8.310 nan 0.000 0.525 342 D N 0.143 120.527 120.400 -0.027 0.000 2.745 342 D HA 0.265 4.907 4.640 0.002 0.000 0.221 342 D C -0.342 175.952 176.300 -0.010 0.000 1.237 342 D CA -0.524 53.473 54.000 -0.005 0.000 0.781 342 D CB 1.878 42.715 40.800 0.063 0.000 1.575 342 D HN 0.720 nan 8.370 nan 0.000 0.482 343 V N 0.841 120.751 119.914 -0.008 0.000 3.032 343 V HA 0.555 4.676 4.120 0.002 0.000 0.307 343 V C 0.291 176.371 176.094 -0.023 0.000 1.097 343 V CA 0.009 62.300 62.300 -0.015 0.000 1.191 343 V CB 0.591 32.406 31.823 -0.013 0.000 0.964 343 V HN 0.457 nan 8.190 nan 0.000 0.494 344 S N 1.752 117.432 115.700 -0.033 0.000 2.677 344 S HA 0.836 5.307 4.470 0.002 0.000 0.304 344 S C 0.037 174.605 174.600 -0.053 0.000 1.108 344 S CA -0.202 57.972 58.200 -0.043 0.000 0.944 344 S CB 1.728 64.906 63.200 -0.036 0.000 1.127 344 S HN 1.491 nan 8.310 nan 0.000 0.511 345 A N 1.117 123.898 122.820 -0.065 0.000 2.347 345 A HA 0.661 4.982 4.320 0.002 0.000 0.287 345 A C 0.312 177.852 177.584 -0.074 0.000 1.199 345 A CA -0.473 51.517 52.037 -0.078 0.000 0.851 345 A CB -0.463 18.481 19.000 -0.093 0.000 1.118 345 A HN 0.965 nan 8.150 nan 0.000 0.525 346 A N 2.476 125.255 122.820 -0.069 0.000 2.354 346 A HA 0.540 4.861 4.320 0.002 0.000 0.269 346 A C -0.078 177.445 177.584 -0.102 0.000 1.109 346 A CA -0.487 51.508 52.037 -0.069 0.000 0.800 346 A CB -0.015 18.972 19.000 -0.021 0.000 1.045 346 A HN 1.074 nan 8.150 nan 0.000 0.489 347 F N 2.335 122.077 119.950 -0.347 0.000 2.590 347 F HA 0.095 4.623 4.527 0.002 0.000 0.389 347 F C 0.359 176.069 175.800 -0.149 0.000 1.049 347 F CA 0.528 58.317 58.000 -0.351 0.000 1.199 347 F CB 0.350 38.882 39.000 -0.780 0.000 1.058 347 F HN 0.574 nan 8.300 nan 0.000 0.556 348 D N 9.121 129.155 120.400 -0.610 0.000 2.329 348 D HA 0.208 4.849 4.640 0.002 0.000 0.232 348 D C -1.738 174.300 176.300 -0.437 0.000 1.088 348 D CA -2.209 51.599 54.000 -0.320 0.000 0.835 348 D CB 1.838 42.558 40.800 -0.134 0.000 1.078 348 D HN 0.301 nan 8.370 nan 0.000 0.495 349 P HA -0.073 nan 4.420 nan 0.000 0.236 349 P C 0.560 177.810 177.300 -0.083 0.000 1.172 349 P CA 0.452 63.566 63.100 0.024 0.000 0.759 349 P CB 0.627 32.413 31.700 0.144 0.000 0.843 350 N N -0.912 117.696 118.700 -0.153 0.000 2.409 350 N HA -0.021 4.720 4.740 0.002 0.000 0.174 350 N C -0.140 174.964 175.510 -0.677 0.000 1.037 350 N CA 0.766 53.602 53.050 -0.356 0.000 0.898 350 N CB 0.096 38.396 38.487 -0.312 0.000 1.010 350 N HN 0.285 nan 8.380 nan 0.000 0.445 351 Y N 0.315 120.507 120.300 -0.180 0.000 2.628 351 Y HA 0.326 4.876 4.550 0.001 0.000 0.354 351 Y C -1.777 173.956 175.900 -0.279 0.000 1.061 351 Y CA -1.624 56.373 58.100 -0.171 0.000 1.251 351 Y CB 1.627 39.999 38.460 -0.146 0.000 1.098 351 Y HN -0.016 nan 8.280 nan 0.000 0.626 352 P HA -0.066 nan 4.420 nan 0.000 0.219 352 P C 0.433 177.781 177.300 0.081 0.000 1.154 352 P CA 1.105 64.157 63.100 -0.080 0.000 0.826 352 P CB 0.593 32.413 31.700 0.201 0.000 0.795 353 N N 0.221 118.963 118.700 0.070 0.000 2.635 353 N HA -0.061 4.680 4.740 0.002 0.000 0.191 353 N C 1.577 177.125 175.510 0.063 0.000 1.155 353 N CA 0.359 53.455 53.050 0.077 0.000 0.927 353 N CB -0.394 38.129 38.487 0.061 0.000 0.976 353 N HN 0.106 nan 8.380 nan 0.000 0.448 354 V N -0.211 119.727 119.914 0.041 0.000 3.354 354 V HA 0.194 4.316 4.120 0.002 0.000 0.258 354 V C 0.634 176.745 176.094 0.029 0.000 1.159 354 V CA 0.605 62.917 62.300 0.019 0.000 1.125 354 V CB 0.107 31.920 31.823 -0.017 0.000 0.774 354 V HN 0.110 nan 8.190 nan 0.000 0.464 355 M N -0.701 118.942 119.600 0.072 0.000 2.716 355 M HA 0.401 4.882 4.480 0.002 0.000 0.307 355 M C 0.518 176.921 176.300 0.171 0.000 1.223 355 M CA -0.336 55.036 55.300 0.121 0.000 0.871 355 M CB 1.896 34.589 32.600 0.156 0.000 1.739 355 M HN -0.193 nan 8.290 nan 0.000 0.475 356 E N 1.043 121.323 120.200 0.133 0.000 2.463 356 E HA -0.059 4.292 4.350 0.002 0.000 0.191 356 E C 0.315 176.981 176.600 0.109 0.000 1.083 356 E CA 0.368 56.835 56.400 0.111 0.000 0.872 356 E CB 0.205 29.955 29.700 0.084 0.000 0.966 356 E HN 0.646 nan 8.360 nan 0.000 0.491 357 K N -0.038 120.451 120.400 0.148 0.000 11.088 357 K HA -0.282 4.039 4.320 0.002 0.000 0.518 357 K C 0.069 176.720 176.600 0.084 0.000 0.411 357 K CA 2.152 58.460 56.287 0.036 0.000 1.873 357 K CB -0.936 31.564 32.500 0.001 0.000 0.794 357 K HN 0.132 nan 8.250 nan 0.000 1.246 358 R N 1.177 121.706 120.500 0.047 0.000 2.694 358 R HA 0.201 4.542 4.340 0.002 0.000 0.268 358 R C 0.103 176.432 176.300 0.048 0.000 1.061 358 R CA 0.658 56.778 56.100 0.033 0.000 1.133 358 R CB 0.092 30.404 30.300 0.020 0.000 1.020 358 R HN 0.596 nan 8.270 nan 0.000 0.475 359 N N -0.077 118.633 118.700 0.016 0.000 2.776 359 N HA -0.157 4.584 4.740 0.002 0.000 0.249 359 N C -1.351 174.172 175.510 0.021 0.000 1.111 359 N CA 1.107 54.166 53.050 0.014 0.000 0.711 359 N CB -0.771 37.742 38.487 0.044 0.000 1.065 359 N HN 0.444 nan 8.380 nan 0.000 0.556 360 S N -0.446 115.280 115.700 0.043 0.000 2.541 360 S HA 0.698 5.169 4.470 0.002 0.000 0.280 360 S C 0.017 174.607 174.600 -0.015 0.000 1.112 360 S CA -0.473 57.731 58.200 0.006 0.000 0.925 360 S CB 2.495 65.699 63.200 0.006 0.000 1.067 360 S HN 0.434 nan 8.310 nan 0.000 0.479 361 A N 2.103 124.887 122.820 -0.060 0.000 2.440 361 A HA 0.627 4.948 4.320 0.002 0.000 0.251 361 A C -1.263 176.250 177.584 -0.118 0.000 1.089 361 A CA 0.128 52.155 52.037 -0.016 0.000 0.779 361 A CB -0.136 18.858 19.000 -0.009 0.000 1.022 361 A HN 0.696 nan 8.150 nan 0.000 0.492 362 Y N 0.675 120.981 120.300 0.010 0.000 2.429 362 Y HA 0.395 4.947 4.550 0.002 0.000 0.342 362 Y C 0.281 176.223 175.900 0.069 0.000 1.004 362 Y CA -0.652 57.479 58.100 0.052 0.000 1.075 362 Y CB 1.780 40.241 38.460 0.002 0.000 1.214 362 Y HN 0.591 nan 8.280 nan 0.000 0.455 363 L N 3.169 124.529 121.223 0.228 0.000 2.742 363 L HA 0.177 4.518 4.340 0.002 0.000 0.275 363 L C 0.938 177.949 176.870 0.235 0.000 1.141 363 L CA 1.324 56.283 54.840 0.198 0.000 0.987 363 L CB -0.529 41.647 42.059 0.194 0.000 1.319 363 L HN 1.065 nan 8.230 nan 0.000 0.478 364 G N 2.621 111.536 108.800 0.191 0.000 2.184 364 G HA2 -0.235 3.726 3.960 0.002 0.000 0.206 364 G HA3 -0.235 3.726 3.960 0.002 0.000 0.206 364 G C 0.671 175.625 174.900 0.090 0.000 0.995 364 G CA -0.227 44.986 45.100 0.187 0.000 0.651 364 G HN 0.577 nan 8.290 nan 0.000 0.511 365 K N 0.943 121.393 120.400 0.084 0.000 2.577 365 K HA 0.472 4.793 4.320 0.002 0.000 0.210 365 K C 1.293 177.895 176.600 0.004 0.000 1.048 365 K CA 0.451 56.756 56.287 0.030 0.000 1.188 365 K CB 0.291 32.814 32.500 0.037 0.000 0.910 365 K HN 1.346 nan 8.250 nan 0.000 0.483 366 G N 1.683 110.477 108.800 -0.009 0.000 2.627 366 G HA2 -0.247 3.714 3.960 0.002 0.000 0.214 366 G HA3 -0.247 3.714 3.960 0.002 0.000 0.214 366 G C -0.587 174.345 174.900 0.053 0.000 1.331 366 G CA -0.801 44.303 45.100 0.006 0.000 0.891 366 G HN 0.254 nan 8.290 nan 0.000 0.539 367 I N 0.089 120.719 120.570 0.100 0.000 2.638 367 I HA 0.468 4.640 4.170 0.002 0.000 0.286 367 I C 0.775 177.013 176.117 0.200 0.000 1.088 367 I CA -0.740 60.610 61.300 0.084 0.000 1.397 367 I CB 0.789 38.819 38.000 0.049 0.000 1.414 367 I HN 0.479 nan 8.210 nan 0.000 0.566 368 V N 7.378 127.337 119.914 0.074 0.000 2.539 368 V HA 0.343 4.464 4.120 0.002 0.000 0.292 368 V C -0.526 175.566 176.094 -0.003 0.000 1.045 368 V CA -0.336 62.032 62.300 0.112 0.000 0.945 368 V CB 1.328 33.168 31.823 0.029 0.000 0.993 368 V HN 0.437 nan 8.190 nan 0.000 0.464 369 F N 2.715 122.707 119.950 0.069 0.000 2.507 369 F HA 0.540 5.068 4.527 0.002 0.000 0.325 369 F C 0.318 176.109 175.800 -0.016 0.000 1.116 369 F CA -0.638 57.374 58.000 0.020 0.000 0.930 369 F CB 1.968 40.977 39.000 0.015 0.000 1.146 369 F HN 0.402 nan 8.300 nan 0.000 0.447 370 N N 3.930 122.669 118.700 0.064 0.000 2.573 370 N HA 0.138 4.879 4.740 0.002 0.000 0.262 370 N C 0.644 176.137 175.510 -0.028 0.000 1.029 370 N CA -0.425 52.605 53.050 -0.034 0.000 0.882 370 N CB 2.125 40.571 38.487 -0.069 0.000 1.204 370 N HN 0.676 nan 8.380 nan 0.000 0.519 371 K N 1.983 122.339 120.400 -0.072 0.000 2.032 371 K HA -0.147 4.174 4.320 0.002 0.000 0.209 371 K C -0.114 176.537 176.600 0.085 0.000 1.048 371 K CA 1.646 57.951 56.287 0.030 0.000 0.927 371 K CB 0.133 32.680 32.500 0.079 0.000 0.712 371 K HN 0.611 nan 8.250 nan 0.000 0.441 372 Y N -2.079 118.261 120.300 0.066 0.000 2.609 372 Y HA 0.534 5.085 4.550 0.001 0.000 0.342 372 Y C -1.257 174.666 175.900 0.039 0.000 1.058 372 Y CA -1.073 57.055 58.100 0.047 0.000 1.055 372 Y CB 1.793 40.275 38.460 0.037 0.000 1.292 372 Y HN -0.062 nan 8.280 nan 0.000 0.476 373 T N -0.746 113.941 114.554 0.222 0.000 3.424 373 T HA 0.607 4.958 4.350 0.002 0.000 0.293 373 T C -0.348 174.422 174.700 0.116 0.000 0.788 373 T CA -0.176 62.002 62.100 0.130 0.000 1.337 373 T CB 0.110 69.006 68.868 0.047 0.000 0.948 373 T HN 1.343 nan 8.240 nan 0.000 0.534 374 G N 1.235 110.113 108.800 0.130 0.000 3.356 374 G HA2 0.819 4.780 3.960 0.002 0.000 0.178 374 G HA3 0.819 4.780 3.960 0.002 0.000 0.178 374 G C -0.406 174.519 174.900 0.041 0.000 1.130 374 G CA -0.358 44.778 45.100 0.060 0.000 0.800 374 G HN 0.579 nan 8.290 nan 0.000 0.669 375 S N -1.125 114.585 115.700 0.017 0.000 4.333 375 S HA 0.373 4.844 4.470 0.002 0.000 0.203 375 S C 0.089 174.690 174.600 0.002 0.000 1.107 375 S CA -0.693 57.511 58.200 0.008 0.000 1.753 375 S CB 0.174 63.370 63.200 -0.006 0.000 1.009 375 S HN 0.246 nan 8.310 nan 0.000 0.779 376 R N 2.347 122.842 120.500 -0.009 0.000 2.808 376 R HA 0.256 4.597 4.340 0.002 0.000 0.248 376 R C 0.490 176.774 176.300 -0.026 0.000 1.539 376 R CA 0.713 56.804 56.100 -0.014 0.000 1.071 376 R CB -1.177 29.113 30.300 -0.016 0.000 1.172 376 R HN 0.946 nan 8.270 nan 0.000 0.579 377 G N 2.116 110.897 108.800 -0.031 0.000 2.325 377 G HA2 -0.307 3.654 3.960 0.002 0.000 0.248 377 G HA3 -0.307 3.654 3.960 0.002 0.000 0.248 377 G C 0.269 175.121 174.900 -0.081 0.000 1.108 377 G CA 0.057 45.121 45.100 -0.059 0.000 0.881 377 G HN 0.683 nan 8.290 nan 0.000 0.494 378 K N -1.903 118.453 120.400 -0.072 0.000 3.274 378 K HA -0.226 4.095 4.320 0.002 0.000 0.300 378 K C 0.903 177.478 176.600 -0.042 0.000 1.230 378 K CA 1.000 57.248 56.287 -0.065 0.000 0.884 378 K CB -1.618 30.774 32.500 -0.180 0.000 1.242 378 K HN 1.248 nan 8.250 nan 0.000 0.467 379 S N 0.506 116.181 115.700 -0.042 0.000 2.537 379 S HA 0.336 4.807 4.470 0.002 0.000 0.286 379 S C 0.996 175.557 174.600 -0.064 0.000 1.299 379 S CA 0.836 59.003 58.200 -0.054 0.000 1.067 379 S CB 0.590 63.762 63.200 -0.047 0.000 0.864 379 S HN 0.761 nan 8.310 nan 0.000 0.494 380 G N 3.444 112.179 108.800 -0.107 0.000 2.387 380 G HA2 -0.114 3.847 3.960 0.002 0.000 0.270 380 G HA3 -0.114 3.847 3.960 0.002 0.000 0.270 380 G C 0.160 174.963 174.900 -0.162 0.000 0.957 380 G CA 0.062 45.056 45.100 -0.177 0.000 1.352 380 G HN 2.107 nan 8.290 nan 0.000 0.457 381 C N 0.090 119.296 119.300 -0.156 0.000 3.224 381 C HA 0.705 5.166 4.460 0.002 0.000 0.348 381 C C -0.135 174.868 174.990 0.021 0.000 1.242 381 C CA -1.133 57.866 59.018 -0.031 0.000 1.180 381 C CB 1.446 29.215 27.740 0.049 0.000 1.458 381 C HN 1.043 nan 8.230 nan 0.000 0.485 382 N N 0.971 119.744 118.700 0.121 0.000 2.514 382 N HA 0.341 5.082 4.740 0.002 0.000 0.277 382 N C -1.355 174.226 175.510 0.120 0.000 1.126 382 N CA 0.403 53.527 53.050 0.124 0.000 0.978 382 N CB 1.356 39.933 38.487 0.149 0.000 1.106 382 N HN 0.891 nan 8.380 nan 0.000 0.461 383 D N 1.935 122.399 120.400 0.107 0.000 2.461 383 D HA 0.385 5.026 4.640 0.002 0.000 0.240 383 D C -0.522 175.852 176.300 0.122 0.000 1.094 383 D CA -0.424 53.658 54.000 0.136 0.000 0.868 383 D CB 1.068 41.933 40.800 0.109 0.000 1.062 383 D HN 0.619 nan 8.370 nan 0.000 0.530 384 A N 4.063 126.969 122.820 0.143 0.000 2.531 384 A HA 0.172 4.493 4.320 0.002 0.000 0.236 384 A C 0.423 178.097 177.584 0.150 0.000 1.062 384 A CA -0.220 51.911 52.037 0.157 0.000 0.760 384 A CB 0.153 19.274 19.000 0.202 0.000 0.995 384 A HN 0.651 nan 8.150 nan 0.000 0.501 385 N N 3.702 122.492 118.700 0.149 0.000 2.530 385 N HA 0.169 4.910 4.740 0.002 0.000 0.273 385 N C -1.658 173.936 175.510 0.140 0.000 1.173 385 N CA -1.397 51.728 53.050 0.126 0.000 0.967 385 N CB 0.937 39.483 38.487 0.099 0.000 1.109 385 N HN 0.434 nan 8.380 nan 0.000 0.453 386 P HA -0.188 nan 4.420 nan 0.000 0.215 386 P C 0.926 178.258 177.300 0.052 0.000 1.157 386 P CA 1.532 64.670 63.100 0.063 0.000 0.868 386 P CB 0.324 32.056 31.700 0.052 0.000 0.788 387 E N -0.259 119.983 120.200 0.071 0.000 2.097 387 E HA -0.245 4.106 4.350 0.002 0.000 0.196 387 E C 2.219 178.879 176.600 0.100 0.000 1.000 387 E CA 1.311 57.751 56.400 0.068 0.000 0.804 387 E CB -1.680 28.064 29.700 0.073 0.000 0.740 387 E HN 0.310 nan 8.360 nan 0.000 0.454 388 Y N 1.818 122.119 120.300 0.002 0.000 2.220 388 Y HA -0.038 4.513 4.550 0.002 0.000 0.291 388 Y C 2.323 178.216 175.900 -0.013 0.000 1.129 388 Y CA 0.868 58.974 58.100 0.010 0.000 1.161 388 Y CB -0.296 38.181 38.460 0.028 0.000 0.997 388 Y HN -0.103 nan 8.280 nan 0.000 0.522 389 I N 0.047 120.568 120.570 -0.082 0.000 2.127 389 I HA -0.368 3.803 4.170 0.002 0.000 0.241 389 I C 2.699 178.625 176.117 -0.317 0.000 1.075 389 I CA 1.372 62.525 61.300 -0.245 0.000 1.334 389 I CB -0.963 36.965 38.000 -0.120 0.000 1.040 389 I HN 0.289 nan 8.210 nan 0.000 0.405 390 A N 0.458 123.168 122.820 -0.183 0.000 1.892 390 A HA -0.260 4.061 4.320 0.002 0.000 0.218 390 A C 2.257 179.722 177.584 -0.197 0.000 1.188 390 A CA 1.838 53.774 52.037 -0.168 0.000 0.631 390 A CB -0.579 18.375 19.000 -0.078 0.000 0.822 390 A HN 0.385 nan 8.150 nan 0.000 0.447 391 E N -0.043 120.055 120.200 -0.169 0.000 2.049 391 E HA -0.196 4.155 4.350 0.002 0.000 0.198 391 E C 2.082 178.551 176.600 -0.219 0.000 1.007 391 E CA 1.341 57.653 56.400 -0.147 0.000 0.809 391 E CB -0.549 29.102 29.700 -0.080 0.000 0.749 391 E HN 0.695 nan 8.360 nan 0.000 0.450 392 L N 0.357 121.360 121.223 -0.367 0.000 2.079 392 L HA -0.222 4.119 4.340 0.002 0.000 0.210 392 L C 2.696 179.284 176.870 -0.471 0.000 1.081 392 L CA 1.267 55.873 54.840 -0.390 0.000 0.752 392 L CB -0.382 41.362 42.059 -0.526 0.000 0.896 392 L HN 0.070 nan 8.230 nan 0.000 0.433 393 R N -0.385 119.779 120.500 -0.560 0.000 2.088 393 R HA -0.189 4.152 4.340 0.002 0.000 0.232 393 R C 2.457 178.594 176.300 -0.270 0.000 1.136 393 R CA 1.599 57.352 56.100 -0.578 0.000 0.926 393 R CB -0.470 29.566 30.300 -0.440 0.000 0.837 393 R HN 0.246 nan 8.270 nan 0.000 0.429 394 R N 1.061 121.456 120.500 -0.175 0.000 2.112 394 R HA -0.206 4.135 4.340 0.002 0.000 0.242 394 R C 2.242 178.505 176.300 -0.063 0.000 1.137 394 R CA 1.997 58.046 56.100 -0.085 0.000 0.944 394 R CB -0.442 29.818 30.300 -0.067 0.000 0.857 394 R HN 0.226 nan 8.270 nan 0.000 0.435 395 I N 0.872 121.397 120.570 -0.074 0.000 2.127 395 I HA -0.302 3.869 4.170 0.002 0.000 0.241 395 I C 1.900 178.010 176.117 -0.011 0.000 1.075 395 I CA 1.238 62.524 61.300 -0.023 0.000 1.334 395 I CB -0.257 37.752 38.000 0.016 0.000 1.040 395 I HN 0.218 nan 8.210 nan 0.000 0.405 396 L N 0.347 121.534 121.223 -0.059 0.000 2.737 396 L HA -0.033 4.308 4.340 0.002 0.000 0.246 396 L C 1.692 178.601 176.870 0.065 0.000 1.153 396 L CA 0.163 54.998 54.840 -0.008 0.000 0.920 396 L CB -0.439 41.562 42.059 -0.096 0.000 1.090 396 L HN 0.181 nan 8.230 nan 0.000 0.430 397 S N -1.364 114.359 115.700 0.039 0.000 2.691 397 S HA -0.002 4.469 4.470 0.002 0.000 0.241 397 S C 1.864 176.490 174.600 0.043 0.000 1.077 397 S CA -0.243 57.997 58.200 0.067 0.000 0.900 397 S CB 0.270 63.500 63.200 0.049 0.000 0.805 397 S HN 0.266 nan 8.310 nan 0.000 0.529 398 K N 1.947 122.363 120.400 0.026 0.000 1.978 398 K HA -0.090 4.231 4.320 0.002 0.000 0.214 398 K C 1.010 177.629 176.600 0.031 0.000 1.049 398 K CA 1.480 57.781 56.287 0.023 0.000 0.939 398 K CB -0.362 32.147 32.500 0.015 0.000 0.721 398 K HN 0.158 nan 8.250 nan 0.000 0.441 399 E N 1.591 121.812 120.200 0.034 0.000 2.526 399 E HA -0.052 4.299 4.350 0.002 0.000 0.198 399 E C 0.865 177.490 176.600 0.043 0.000 1.091 399 E CA 0.340 56.763 56.400 0.038 0.000 0.880 399 E CB -0.207 29.517 29.700 0.039 0.000 0.873 399 E HN 0.439 nan 8.360 nan 0.000 0.527 400 S N -0.843 114.886 115.700 0.049 0.000 3.973 400 S HA -0.304 4.167 4.470 0.002 0.000 0.627 400 S C -0.159 174.486 174.600 0.075 0.000 2.126 400 S CA 0.774 59.008 58.200 0.056 0.000 4.069 400 S CB -0.858 62.371 63.200 0.048 0.000 0.220 400 S HN 0.388 nan 8.310 nan 0.000 0.739 401 V N 0.598 120.545 119.914 0.055 0.000 3.345 401 V HA -0.113 4.008 4.120 0.002 0.000 0.481 401 V C -0.260 175.900 176.094 0.110 0.000 0.682 401 V CA 0.722 63.056 62.300 0.055 0.000 2.024 401 V CB -1.572 30.289 31.823 0.063 0.000 2.475 401 V HN 0.967 nan 8.190 nan 0.000 0.501 402 N N 5.895 124.615 118.700 0.032 0.000 2.499 402 N HA 0.745 5.486 4.740 0.002 0.000 0.281 402 N C -0.343 175.249 175.510 0.135 0.000 1.098 402 N CA -0.303 52.742 53.050 -0.008 0.000 0.979 402 N CB 0.878 39.294 38.487 -0.119 0.000 1.121 402 N HN 0.800 nan 8.380 nan 0.000 0.466 403 W N 0.919 122.251 121.300 0.054 0.000 3.033 403 W HA 0.540 5.201 4.660 0.001 0.000 0.336 403 W C -1.305 175.330 176.519 0.192 0.000 1.173 403 W CA -0.963 56.461 57.345 0.132 0.000 1.185 403 W CB 0.709 30.245 29.460 0.127 0.000 1.425 403 W HN 0.505 nan 8.180 nan 0.000 0.536 404 Q N 0.905 120.963 119.800 0.431 0.000 2.377 404 Q HA 0.530 4.872 4.340 0.002 0.000 0.279 404 Q C -1.681 174.522 176.000 0.337 0.000 1.049 404 Q CA -0.685 55.243 55.803 0.208 0.000 0.825 404 Q CB 2.628 31.350 28.738 -0.028 0.000 1.401 404 Q HN 0.379 nan 8.270 nan 0.000 0.404 405 T N 0.402 115.078 114.554 0.205 0.000 2.867 405 T HA 0.814 5.165 4.350 0.002 0.000 0.282 405 T C -1.036 173.684 174.700 0.034 0.000 1.000 405 T CA 0.095 62.318 62.100 0.205 0.000 1.042 405 T CB 1.146 70.164 68.868 0.251 0.000 0.973 405 T HN 0.743 nan 8.240 nan 0.000 0.465 406 A N 3.523 126.358 122.820 0.025 0.000 2.532 406 A HA 0.843 5.164 4.320 0.002 0.000 0.290 406 A C -0.986 176.557 177.584 -0.068 0.000 1.143 406 A CA -0.748 51.277 52.037 -0.021 0.000 0.728 406 A CB 1.675 20.667 19.000 -0.013 0.000 1.317 406 A HN 0.792 nan 8.150 nan 0.000 0.414 407 E N -0.200 119.968 120.200 -0.054 0.000 2.314 407 E HA 0.454 4.805 4.350 0.002 0.000 0.272 407 E C -1.838 174.750 176.600 -0.020 0.000 0.884 407 E CA -0.777 55.585 56.400 -0.064 0.000 0.753 407 E CB 1.874 31.564 29.700 -0.016 0.000 1.213 407 E HN 0.534 nan 8.360 nan 0.000 0.432 408 L N 4.319 125.535 121.223 -0.011 0.000 2.404 408 L HA 0.383 4.724 4.340 0.002 0.000 0.277 408 L C 0.098 176.971 176.870 0.005 0.000 1.184 408 L CA 1.198 56.032 54.840 -0.011 0.000 1.013 408 L CB -0.214 41.836 42.059 -0.016 0.000 1.318 408 L HN 0.692 nan 8.230 nan 0.000 0.435 409 G N 3.678 112.483 108.800 0.008 0.000 2.731 409 G HA2 -0.248 3.714 3.960 0.002 0.000 0.686 409 G HA3 -0.248 3.714 3.960 0.002 0.000 0.686 409 G C -0.420 174.505 174.900 0.042 0.000 1.395 409 G CA -0.241 44.870 45.100 0.018 0.000 0.870 409 G HN 0.949 nan 8.290 nan 0.000 0.591 410 K N 1.735 122.164 120.400 0.048 0.000 2.319 410 K HA 0.391 4.712 4.320 0.002 0.000 0.277 410 K C 1.659 178.289 176.600 0.050 0.000 1.111 410 K CA -0.197 56.123 56.287 0.056 0.000 1.093 410 K CB 0.294 32.827 32.500 0.055 0.000 0.910 410 K HN 1.346 nan 8.250 nan 0.000 0.452 411 V N 1.681 121.633 119.914 0.063 0.000 0.689 411 V HA -0.450 3.672 4.120 0.002 0.000 0.092 411 V C 0.973 177.091 176.094 0.040 0.000 0.824 411 V CA 2.081 64.416 62.300 0.058 0.000 3.107 411 V CB -0.866 30.984 31.823 0.045 0.000 0.218 411 V HN 0.977 nan 8.190 nan 0.000 0.142 412 D N 0.741 121.157 120.400 0.027 0.000 2.924 412 D HA 0.032 4.673 4.640 0.002 0.000 0.239 412 D C 1.184 177.492 176.300 0.013 0.000 1.198 412 D CA 0.400 54.410 54.000 0.017 0.000 0.958 412 D CB 0.384 41.191 40.800 0.011 0.000 1.169 412 D HN 0.445 nan 8.370 nan 0.000 0.438 413 Q N -0.273 119.536 119.800 0.014 0.000 2.263 413 Q HA 0.207 4.548 4.340 0.002 0.000 0.218 413 Q C 1.081 177.079 176.000 -0.005 0.000 0.992 413 Q CA 0.225 56.032 55.803 0.005 0.000 0.844 413 Q CB -0.363 28.379 28.738 0.006 0.000 1.126 413 Q HN 0.273 nan 8.270 nan 0.000 0.547 414 G N -0.456 108.339 108.800 -0.009 0.000 2.502 414 G HA2 0.524 4.485 3.960 0.002 0.000 0.305 414 G HA3 0.524 4.485 3.960 0.002 0.000 0.305 414 G C -0.355 174.539 174.900 -0.010 0.000 1.190 414 G CA 0.090 45.178 45.100 -0.020 0.000 0.933 414 G HN 0.292 nan 8.290 nan 0.000 0.503 415 G N -1.834 106.957 108.800 -0.016 0.000 2.461 415 G HA2 0.701 4.662 3.960 0.002 0.000 0.329 415 G HA3 0.701 4.662 3.960 0.002 0.000 0.329 415 G C -0.213 174.682 174.900 -0.008 0.000 1.170 415 G CA -0.023 45.072 45.100 -0.008 0.000 0.935 415 G HN 1.059 nan 8.290 nan 0.000 0.492 416 G N -2.305 106.497 108.800 0.004 0.000 2.694 416 G HA2 0.755 4.716 3.960 0.002 0.000 0.290 416 G HA3 0.755 4.716 3.960 0.002 0.000 0.290 416 G C -0.606 174.306 174.900 0.021 0.000 1.386 416 G CA -0.247 44.860 45.100 0.010 0.000 0.872 416 G HN 1.665 nan 8.290 nan 0.000 0.475 417 G N -0.089 108.732 108.800 0.035 0.000 2.213 417 G HA2 0.558 4.520 3.960 0.002 0.000 0.249 417 G HA3 0.558 4.520 3.960 0.002 0.000 0.249 417 G C -0.358 174.594 174.900 0.086 0.000 2.618 417 G CA 0.297 45.438 45.100 0.069 0.000 0.788 417 G HN 1.243 nan 8.290 nan 0.000 0.498 418 T N -0.194 114.426 114.554 0.109 0.000 2.927 418 T HA 0.602 4.953 4.350 0.002 0.000 0.281 418 T C 1.652 176.382 174.700 0.050 0.000 0.998 418 T CA -0.468 61.673 62.100 0.069 0.000 1.019 418 T CB 1.504 70.400 68.868 0.048 0.000 1.061 418 T HN 1.134 nan 8.240 nan 0.000 0.518 419 I N -0.832 119.705 120.570 -0.054 0.000 3.620 419 I HA 0.369 4.540 4.170 0.002 0.000 0.305 419 I C 1.856 177.822 176.117 -0.251 0.000 1.243 419 I CA -0.308 60.862 61.300 -0.216 0.000 1.196 419 I CB -0.797 37.102 38.000 -0.167 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.923 124.673 122.820 -0.117 0.000 1.929 420 A HA -0.169 4.152 4.320 0.002 0.000 0.216 420 A C 2.180 179.715 177.584 -0.082 0.000 1.176 420 A CA 1.514 53.504 52.037 -0.078 0.000 0.628 420 A CB -0.856 18.146 19.000 0.004 0.000 0.816 420 A HN 0.779 nan 8.150 nan 0.000 0.444 421 Y N -0.788 119.484 120.300 -0.048 0.000 2.439 421 Y HA 0.061 4.612 4.550 0.002 0.000 0.292 421 Y C 1.650 177.498 175.900 -0.087 0.000 1.130 421 Y CA 0.678 58.745 58.100 -0.055 0.000 1.254 421 Y CB -0.703 37.731 38.460 -0.043 0.000 1.000 421 Y HN 0.204 nan 8.280 nan 0.000 0.554 422 I N 0.446 120.501 120.570 -0.858 0.000 2.264 422 I HA -0.278 3.893 4.170 0.002 0.000 0.248 422 I C 2.107 178.016 176.117 -0.347 0.000 1.111 422 I CA 1.569 62.483 61.300 -0.643 0.000 1.382 422 I CB -0.278 37.345 38.000 -0.628 0.000 1.060 422 I HN 0.328 nan 8.210 nan 0.000 0.418 423 L N -0.093 120.974 121.223 -0.259 0.000 2.463 423 L HA 0.131 4.472 4.340 0.002 0.000 0.219 423 L C 2.594 179.445 176.870 -0.032 0.000 1.088 423 L CA 0.346 55.105 54.840 -0.135 0.000 0.849 423 L CB -0.279 41.676 42.059 -0.173 0.000 1.012 423 L HN 0.134 nan 8.230 nan 0.000 0.468 424 A N -0.251 122.533 122.820 -0.059 0.000 2.172 424 A HA -0.210 4.111 4.320 0.002 0.000 0.216 424 A C 2.054 179.632 177.584 -0.010 0.000 1.154 424 A CA 1.098 53.129 52.037 -0.011 0.000 0.701 424 A CB -0.403 18.599 19.000 0.004 0.000 0.789 424 A HN 0.435 nan 8.150 nan 0.000 0.465 425 E N -1.283 118.853 120.200 -0.107 0.000 2.331 425 E HA -0.209 4.142 4.350 0.002 0.000 0.199 425 E C 1.050 177.549 176.600 -0.167 0.000 1.008 425 E CA 1.085 57.385 56.400 -0.168 0.000 0.843 425 E CB -0.172 29.347 29.700 -0.303 0.000 0.761 425 E HN 0.861 nan 8.360 nan 0.000 0.507 426 Y N -1.505 118.822 120.300 0.046 0.000 2.448 426 Y HA 0.126 4.678 4.550 0.002 0.000 0.289 426 Y C 1.773 177.795 175.900 0.203 0.000 1.114 426 Y CA 0.434 58.603 58.100 0.115 0.000 1.235 426 Y CB 0.960 39.497 38.460 0.128 0.000 1.045 426 Y HN 0.205 nan 8.280 nan 0.000 0.554 427 G N -0.655 108.288 108.800 0.239 0.000 2.227 427 G HA2 -0.201 3.760 3.960 0.002 0.000 0.168 427 G HA3 -0.201 3.760 3.960 0.002 0.000 0.168 427 G C 0.235 175.030 174.900 -0.175 0.000 1.006 427 G CA -0.376 44.795 45.100 0.118 0.000 0.684 427 G HN 0.070 nan 8.290 nan 0.000 0.489 428 M N 0.480 120.043 119.600 -0.062 0.000 2.150 428 M HA 0.245 4.726 4.480 0.002 0.000 0.278 428 M C 0.568 176.729 176.300 -0.231 0.000 1.213 428 M CA 0.646 55.862 55.300 -0.139 0.000 1.147 428 M CB 0.157 32.728 32.600 -0.048 0.000 1.371 428 M HN -0.027 nan 8.290 nan 0.000 0.444 429 Q N 1.810 121.394 119.800 -0.359 0.000 2.509 429 Q HA 0.413 4.754 4.340 0.002 0.000 0.236 429 Q C -1.195 174.388 176.000 -0.696 0.000 1.073 429 Q CA -0.184 55.226 55.803 -0.655 0.000 0.867 429 Q CB 0.674 28.762 28.738 -1.084 0.000 1.181 429 Q HN 0.438 nan 8.270 nan 0.000 0.526 430 V N 2.771 122.512 119.914 -0.288 0.000 2.975 430 V HA 0.665 4.787 4.120 0.002 0.000 0.318 430 V C 0.096 176.252 176.094 0.104 0.000 1.077 430 V CA -0.911 61.345 62.300 -0.072 0.000 1.000 430 V CB 2.291 34.088 31.823 -0.043 0.000 1.066 430 V HN 0.657 nan 8.190 nan 0.000 0.452 431 I N 0.147 120.806 120.570 0.147 0.000 2.828 431 I HA 0.376 4.547 4.170 0.002 0.000 0.295 431 I C -1.553 174.567 176.117 0.005 0.000 1.459 431 I CA -0.406 60.984 61.300 0.150 0.000 1.015 431 I CB 2.401 40.576 38.000 0.292 0.000 1.345 431 I HN 0.586 nan 8.210 nan 0.000 0.449 432 D N 5.873 126.260 120.400 -0.023 0.000 2.277 432 D HA 0.360 5.001 4.640 0.002 0.000 0.249 432 D C -0.747 175.404 176.300 -0.248 0.000 1.134 432 D CA 0.131 54.073 54.000 -0.097 0.000 0.863 432 D CB 1.370 42.142 40.800 -0.046 0.000 1.143 432 D HN 0.416 nan 8.370 nan 0.000 0.458 433 C N 1.071 120.206 119.300 -0.276 0.000 3.017 433 C HA 0.976 5.437 4.460 0.002 0.000 0.380 433 C C 0.608 175.499 174.990 -0.166 0.000 1.583 433 C CA -0.227 58.561 59.018 -0.384 0.000 1.616 433 C CB 1.460 28.954 27.740 -0.409 0.000 2.145 433 C HN 0.833 nan 8.230 nan 0.000 0.466 434 G N -0.524 108.202 108.800 -0.123 0.000 2.347 434 G HA2 0.337 4.298 3.960 0.002 0.000 0.477 434 G HA3 0.337 4.298 3.960 0.002 0.000 0.477 434 G C -1.552 173.311 174.900 -0.062 0.000 1.349 434 G CA -0.330 44.741 45.100 -0.048 0.000 1.000 434 G HN 0.818 nan 8.290 nan 0.000 0.605 435 V N 0.167 120.058 119.914 -0.039 0.000 2.997 435 V HA 0.762 4.883 4.120 0.002 0.000 0.311 435 V C 1.168 177.255 176.094 -0.012 0.000 1.066 435 V CA -0.008 62.277 62.300 -0.026 0.000 1.039 435 V CB 1.507 33.322 31.823 -0.014 0.000 1.081 435 V HN 1.973 nan 8.190 nan 0.000 0.467 436 A N 3.429 126.252 122.820 0.004 0.000 2.274 436 A HA 0.746 5.067 4.320 0.002 0.000 0.309 436 A C -0.538 177.050 177.584 0.006 0.000 1.226 436 A CA -0.373 51.666 52.037 0.003 0.000 0.853 436 A CB 0.117 19.128 19.000 0.019 0.000 1.146 436 A HN 0.747 nan 8.150 nan 0.000 0.518 437 L N 1.433 122.648 121.223 -0.013 0.000 2.298 437 L HA 0.597 4.938 4.340 0.002 0.000 0.268 437 L C -0.870 175.981 176.870 -0.031 0.000 1.010 437 L CA -1.089 53.742 54.840 -0.016 0.000 0.812 437 L CB 1.615 43.660 42.059 -0.024 0.000 1.331 437 L HN 0.554 nan 8.230 nan 0.000 0.450 438 L N 2.141 123.341 121.223 -0.037 0.000 2.346 438 L HA 0.443 4.784 4.340 0.002 0.000 0.276 438 L C -0.231 176.607 176.870 -0.054 0.000 1.006 438 L CA -0.147 54.663 54.840 -0.051 0.000 0.817 438 L CB 1.287 43.309 42.059 -0.061 0.000 1.272 438 L HN 0.829 nan 8.230 nan 0.000 0.421 442 A N 1.227 124.166 122.820 0.198 0.000 2.294 442 A HA 0.462 4.783 4.320 0.002 0.000 0.330 442 A C -1.748 175.860 177.584 0.040 0.000 1.133 442 A CA -1.513 50.605 52.037 0.135 0.000 0.836 442 A CB 0.912 19.953 19.000 0.069 0.000 1.190 442 A HN -0.068 nan 8.150 nan 0.000 0.492 443 P HA -0.083 nan 4.420 nan 0.000 0.219 443 P C -0.640 176.360 177.300 -0.499 0.000 1.146 443 P CA 1.319 64.099 63.100 -0.533 0.000 0.808 443 P CB 0.103 31.285 31.700 -0.862 0.000 0.779 444 W N 0.113 121.370 121.300 -0.071 0.000 2.587 444 W HA 0.336 4.996 4.660 0.001 0.000 0.324 444 W C -0.182 176.305 176.519 -0.054 0.000 1.008 444 W CA -0.561 56.761 57.345 -0.037 0.000 1.265 444 W CB 1.190 30.619 29.460 -0.052 0.000 1.328 444 W HN -0.248 nan 8.180 nan 0.000 0.432 445 E N 2.813 123.080 120.200 0.111 0.000 2.227 445 E HA 0.681 5.032 4.350 0.002 0.000 0.268 445 E C -0.473 176.135 176.600 0.015 0.000 0.990 445 E CA -0.970 55.450 56.400 0.034 0.000 0.856 445 E CB 2.169 31.865 29.700 -0.007 0.000 1.159 445 E HN 0.272 nan 8.360 nan 0.000 0.401 446 I N 1.159 121.700 120.570 -0.049 0.000 2.603 446 I HA 0.374 4.545 4.170 0.002 0.000 0.300 446 I C -0.404 175.707 176.117 -0.009 0.000 1.017 446 I CA -0.579 60.669 61.300 -0.086 0.000 1.098 446 I CB 1.900 39.740 38.000 -0.266 0.000 1.279 446 I HN 0.536 nan 8.210 nan 0.000 0.437 447 S N 2.146 117.875 115.700 0.049 0.000 2.579 447 S HA 0.466 4.937 4.470 0.002 0.000 0.272 447 S C -0.851 173.838 174.600 0.149 0.000 1.141 447 S CA -0.795 57.457 58.200 0.086 0.000 0.843 447 S CB 1.849 65.097 63.200 0.080 0.000 1.122 447 S HN 0.526 nan 8.310 nan 0.000 0.468 448 S N 0.423 116.219 115.700 0.160 0.000 2.438 448 S HA 0.313 4.784 4.470 0.002 0.000 0.293 448 S C 0.955 175.681 174.600 0.210 0.000 1.141 448 S CA -0.722 57.622 58.200 0.241 0.000 1.080 448 S CB 0.321 63.674 63.200 0.254 0.000 0.978 448 S HN 0.707 nan 8.310 nan 0.000 0.479 449 K N 3.620 124.204 120.400 0.307 0.000 2.074 449 K HA -0.175 4.146 4.320 0.002 0.000 0.209 449 K C 2.278 178.849 176.600 -0.048 0.000 1.048 449 K CA 1.571 58.013 56.287 0.258 0.000 0.926 449 K CB -0.426 32.368 32.500 0.490 0.000 0.713 449 K HN 0.724 nan 8.250 nan 0.000 0.444 450 A N 2.291 125.004 122.820 -0.177 0.000 1.883 450 A HA -0.248 4.073 4.320 0.002 0.000 0.217 450 A C 1.769 179.192 177.584 -0.269 0.000 1.186 450 A CA 2.093 53.755 52.037 -0.626 0.000 0.624 450 A CB -0.502 17.929 19.000 -0.948 0.000 0.822 450 A HN 0.226 nan 8.150 nan 0.000 0.444 451 D N 0.044 120.384 120.400 -0.100 0.000 2.097 451 D HA -0.126 4.515 4.640 0.002 0.000 0.195 451 D C 1.964 178.220 176.300 -0.074 0.000 0.989 451 D CA 1.377 55.343 54.000 -0.057 0.000 0.827 451 D CB -0.437 40.368 40.800 0.007 0.000 0.966 451 D HN 0.550 nan 8.370 nan 0.000 0.456 452 I N 0.436 120.987 120.570 -0.032 0.000 2.087 452 I HA -0.360 3.811 4.170 0.002 0.000 0.240 452 I C 2.461 178.551 176.117 -0.045 0.000 1.054 452 I CA 1.349 62.646 61.300 -0.005 0.000 1.311 452 I CB -0.554 37.495 38.000 0.082 0.000 1.024 452 I HN -0.004 nan 8.210 nan 0.000 0.402 453 Y N 1.911 122.054 120.300 -0.262 0.000 2.030 453 Y HA -0.372 4.179 4.550 0.002 0.000 0.274 453 Y C 2.589 178.348 175.900 -0.235 0.000 1.153 453 Y CA 2.291 60.189 58.100 -0.337 0.000 1.115 453 Y CB -0.690 37.233 38.460 -0.896 0.000 0.969 453 Y HN 0.118 nan 8.280 nan 0.000 0.488 454 E N -0.497 119.545 120.200 -0.264 0.000 2.086 454 E HA -0.230 4.121 4.350 0.002 0.000 0.205 454 E C 2.245 178.681 176.600 -0.273 0.000 1.027 454 E CA 2.578 58.831 56.400 -0.245 0.000 0.830 454 E CB -0.686 28.959 29.700 -0.091 0.000 0.751 454 E HN 0.565 nan 8.360 nan 0.000 0.456 455 T N 0.267 114.657 114.554 -0.273 0.000 2.635 455 T HA -0.242 4.109 4.350 0.002 0.000 0.267 455 T C 1.777 176.088 174.700 -0.648 0.000 1.040 455 T CA 1.778 63.610 62.100 -0.447 0.000 1.156 455 T CB -0.311 68.292 68.868 -0.443 0.000 0.863 455 T HN 0.205 nan 8.240 nan 0.000 0.430 456 K N 0.861 120.994 120.400 -0.446 0.000 2.020 456 K HA -0.200 4.122 4.320 0.002 0.000 0.212 456 K C 2.126 178.593 176.600 -0.222 0.000 1.050 456 K CA 1.766 57.874 56.287 -0.298 0.000 0.929 456 K CB -0.208 32.218 32.500 -0.123 0.000 0.714 456 K HN 0.221 nan 8.250 nan 0.000 0.443 457 N N 0.233 118.757 118.700 -0.292 0.000 2.137 457 N HA -0.147 4.594 4.740 0.002 0.000 0.190 457 N C 1.859 177.315 175.510 -0.090 0.000 1.017 457 N CA 1.439 54.363 53.050 -0.210 0.000 0.859 457 N CB -0.766 37.526 38.487 -0.325 0.000 1.002 457 N HN 0.441 nan 8.380 nan 0.000 0.428 458 G N 0.084 108.807 108.800 -0.128 0.000 2.418 458 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 458 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 458 G C 1.445 176.423 174.900 0.131 0.000 1.158 458 G CA 0.438 45.532 45.100 -0.011 0.000 0.771 458 G HN 0.387 nan 8.290 nan 0.000 0.545 459 Y N 1.729 122.020 120.300 -0.014 0.000 2.109 459 Y HA -0.208 4.343 4.550 0.002 0.000 0.285 459 Y C 3.476 179.440 175.900 0.107 0.000 1.131 459 Y CA 1.067 59.180 58.100 0.021 0.000 1.121 459 Y CB -0.272 38.185 38.460 -0.005 0.000 0.987 459 Y HN 0.350 nan 8.280 nan 0.000 0.495 460 S N 0.888 116.724 115.700 0.226 0.000 2.387 460 S HA -0.250 4.221 4.470 0.002 0.000 0.230 460 S C 1.766 176.450 174.600 0.141 0.000 1.035 460 S CA 0.938 59.224 58.200 0.142 0.000 1.014 460 S CB -0.833 62.408 63.200 0.068 0.000 0.836 460 S HN 0.361 nan 8.310 nan 0.000 0.466 461 A N -0.281 122.624 122.820 0.140 0.000 2.281 461 A HA 0.438 4.759 4.320 0.002 0.000 0.231 461 A C 0.830 178.550 177.584 0.227 0.000 1.317 461 A CA -0.038 52.078 52.037 0.131 0.000 0.959 461 A CB -1.018 18.037 19.000 0.092 0.000 0.900 461 A HN 0.584 nan 8.150 nan 0.000 0.497 462 F N -0.283 119.698 119.950 0.052 0.000 2.775 462 F HA 0.255 4.783 4.527 0.002 0.000 0.313 462 F C 1.082 176.904 175.800 0.037 0.000 1.121 462 F CA -0.624 57.405 58.000 0.050 0.000 1.206 462 F CB 0.093 39.138 39.000 0.076 0.000 1.052 462 F HN 0.255 nan 8.300 nan 0.000 0.524 463 L N -1.230 120.003 121.223 0.016 0.000 2.062 463 L HA 0.142 4.484 4.340 0.002 0.000 0.202 463 L C 1.802 178.611 176.870 -0.102 0.000 1.079 463 L CA 1.126 55.934 54.840 -0.053 0.000 0.755 463 L CB -0.875 41.186 42.059 0.004 0.000 0.913 463 L HN 0.113 nan 8.230 nan 0.000 0.445 464 N N 0.695 119.358 118.700 -0.060 0.000 1.888 464 N HA 0.000 4.742 4.740 0.002 0.000 0.234 464 N C 0.120 175.589 175.510 -0.069 0.000 1.126 464 N CA 0.250 53.263 53.050 -0.060 0.000 1.081 464 N CB -0.187 38.282 38.487 -0.029 0.000 1.450 464 N HN 0.471 nan 8.380 nan 0.000 0.502 465 N N 0.000 118.678 118.700 -0.037 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 465 N CB 0.000 38.480 38.487 -0.013 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667