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_K 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 0.000 176.879 176.870 0.015 0.000 1.165 5 L CA 0.000 54.845 54.840 0.008 0.000 0.813 5 L CB 0.000 42.061 42.059 0.003 0.000 0.961 6 L N -1.371 119.856 121.223 0.007 0.000 2.564 6 L HA 0.715 5.056 4.340 0.002 0.000 0.158 6 L C 0.386 177.274 176.870 0.030 0.000 1.506 6 L CA -0.428 54.425 54.840 0.022 0.000 3.117 6 L CB -0.189 41.874 42.059 0.007 0.000 2.996 6 L HN 0.621 nan 8.230 nan 0.000 0.992 7 K N -0.867 119.533 120.400 -0.001 0.000 2.533 7 K HA 0.483 4.804 4.320 0.002 0.000 0.284 7 K C -1.424 175.062 176.600 -0.191 0.000 1.025 7 K CA -0.363 55.890 56.287 -0.057 0.000 0.900 7 K CB 2.756 35.285 32.500 0.047 0.000 1.519 7 K HN 0.847 nan 8.250 nan 0.000 0.432 8 E N -0.819 119.196 120.200 -0.307 0.000 1.894 8 E HA 0.230 4.581 4.350 0.002 0.000 0.215 8 E C -0.971 175.387 176.600 -0.404 0.000 1.642 8 E CA -0.507 55.561 56.400 -0.553 0.000 1.032 8 E CB 0.475 29.883 29.700 -0.488 0.000 1.625 8 E HN 0.420 nan 8.360 nan 0.000 0.591 9 Y N -0.366 119.800 120.300 -0.223 0.000 2.712 9 Y HA 0.453 5.005 4.550 0.002 0.000 0.250 9 Y C -0.087 175.710 175.900 -0.172 0.000 1.101 9 Y CA -1.029 56.930 58.100 -0.234 0.000 1.118 9 Y CB 0.487 38.811 38.460 -0.226 0.000 1.203 9 Y HN 0.116 nan 8.280 nan 0.000 0.587 10 K N 2.616 122.968 120.400 -0.079 0.000 3.100 10 K HA 0.063 4.384 4.320 0.002 0.000 0.256 10 K C 0.156 176.731 176.600 -0.042 0.000 1.146 10 K CA -0.054 56.198 56.287 -0.059 0.000 1.233 10 K CB -0.655 31.794 32.500 -0.086 0.000 1.226 10 K HN 0.700 nan 8.250 nan 0.000 0.442 11 N N 0.191 118.872 118.700 -0.030 0.000 4.597 11 N HA -0.295 4.446 4.740 0.002 0.000 0.340 11 N C 0.505 175.958 175.510 -0.095 0.000 1.631 11 N CA 0.691 53.741 53.050 -0.001 0.000 2.984 11 N CB -0.089 38.459 38.487 0.101 0.000 0.381 11 N HN 0.233 nan 8.380 nan 0.000 0.849 12 A N 2.957 125.673 122.820 -0.174 0.000 1.873 12 A HA -0.032 4.289 4.320 0.002 0.000 0.215 12 A C 0.893 178.033 177.584 -0.740 0.000 1.186 12 A CA 1.496 53.207 52.037 -0.544 0.000 0.616 12 A CB -0.567 18.083 19.000 -0.583 0.000 0.823 12 A HN 0.616 nan 8.150 nan 0.000 0.442 13 W N -0.453 120.766 121.300 -0.136 0.000 1.645 13 W HA 0.311 4.971 4.660 0.001 0.000 0.351 13 W C 1.190 177.694 176.519 -0.024 0.000 1.568 13 W CA 0.418 57.798 57.345 0.058 0.000 1.739 13 W CB 0.031 29.592 29.460 0.168 0.000 1.441 13 W HN 0.506 nan 8.180 nan 0.000 0.759 14 D N -1.297 119.301 120.400 0.330 0.000 4.286 14 D HA -0.390 4.251 4.640 0.002 0.000 0.203 14 D C 1.636 178.006 176.300 0.117 0.000 1.071 14 D CA 2.131 56.233 54.000 0.169 0.000 2.291 14 D CB -1.519 39.341 40.800 0.099 0.000 1.164 14 D HN 0.428 nan 8.370 nan 0.000 0.407 15 K N 1.362 121.772 120.400 0.017 0.000 2.089 15 K HA -0.203 4.118 4.320 0.002 0.000 0.210 15 K C 1.960 178.613 176.600 0.089 0.000 1.048 15 K CA 1.636 57.912 56.287 -0.018 0.000 0.926 15 K CB -0.425 31.987 32.500 -0.146 0.000 0.714 15 K HN 0.326 nan 8.250 nan 0.000 0.448 16 Y N 1.045 121.426 120.300 0.136 0.000 2.387 16 Y HA -0.188 4.363 4.550 0.002 0.000 0.234 16 Y C 1.975 177.966 175.900 0.152 0.000 1.007 16 Y CA 1.288 59.493 58.100 0.174 0.000 1.012 16 Y CB -1.218 37.393 38.460 0.253 0.000 1.017 16 Y HN 0.329 nan 8.280 nan 0.000 0.486 17 D N -1.689 118.947 120.400 0.393 0.000 3.910 17 D HA -0.413 4.228 4.640 0.002 0.000 0.153 17 D C 0.980 177.371 176.300 0.152 0.000 0.802 17 D CA 2.632 56.763 54.000 0.218 0.000 1.009 17 D CB -0.943 39.957 40.800 0.165 0.000 0.453 17 D HN 0.506 nan 8.370 nan 0.000 0.422 18 D N -1.347 119.124 120.400 0.117 0.000 2.921 18 D HA -0.326 4.315 4.640 0.002 0.000 0.202 18 D C 0.859 177.189 176.300 0.049 0.000 1.082 18 D CA 2.335 56.387 54.000 0.087 0.000 1.014 18 D CB -0.345 40.523 40.800 0.114 0.000 1.120 18 D HN 0.467 nan 8.370 nan 0.000 0.416 19 K N -2.754 117.667 120.400 0.035 0.000 3.507 19 K HA -0.322 3.999 4.320 0.002 0.000 0.287 19 K C 1.401 177.983 176.600 -0.031 0.000 0.922 19 K CA 2.332 58.618 56.287 -0.003 0.000 1.216 19 K CB -1.596 30.904 32.500 0.000 0.000 1.428 19 K HN 0.575 nan 8.250 nan 0.000 0.453 20 Q N -0.017 119.776 119.800 -0.010 0.000 2.103 20 Q HA 0.241 4.582 4.340 0.002 0.000 0.193 20 Q C 1.903 177.868 176.000 -0.060 0.000 0.986 20 Q CA 0.821 56.610 55.803 -0.022 0.000 0.834 20 Q CB -0.122 28.627 28.738 0.018 0.000 0.915 20 Q HN 0.195 nan 8.270 nan 0.000 0.483 21 L N 1.378 122.602 121.223 0.000 0.000 2.040 21 L HA -0.367 3.974 4.340 0.002 0.000 0.228 21 L C 2.493 179.197 176.870 -0.276 0.000 1.092 21 L CA 1.761 56.586 54.840 -0.025 0.000 0.805 21 L CB -0.621 41.537 42.059 0.165 0.000 0.905 21 L HN 0.243 nan 8.230 nan 0.000 0.443 22 K N -0.392 119.842 120.400 -0.276 0.000 1.977 22 K HA -0.285 4.036 4.320 0.002 0.000 0.218 22 K C 2.063 178.180 176.600 -0.805 0.000 1.051 22 K CA 2.087 57.980 56.287 -0.655 0.000 0.953 22 K CB -0.303 32.038 32.500 -0.266 0.000 0.727 22 K HN 0.160 nan 8.250 nan 0.000 0.445 23 E N 0.730 120.685 120.200 -0.407 0.000 2.147 23 E HA -0.178 4.173 4.350 0.002 0.000 0.199 23 E C 1.519 177.936 176.600 -0.305 0.000 1.005 23 E CA 1.136 57.348 56.400 -0.313 0.000 0.810 23 E CB -0.008 29.585 29.700 -0.178 0.000 0.736 23 E HN 0.065 nan 8.360 nan 0.000 0.460 24 V N 0.785 120.536 119.914 -0.273 0.000 3.440 24 V HA -0.127 3.994 4.120 0.002 0.000 0.274 24 V C 1.104 177.107 176.094 -0.151 0.000 1.207 24 V CA 1.663 63.870 62.300 -0.154 0.000 1.183 24 V CB -1.100 30.687 31.823 -0.059 0.000 0.837 24 V HN 0.490 nan 8.190 nan 0.000 0.532 25 F N -2.167 117.556 119.950 -0.379 0.000 2.532 25 F HA 0.500 5.028 4.527 0.002 0.000 0.372 25 F C 1.842 177.536 175.800 -0.177 0.000 0.806 25 F CA 0.247 58.041 58.000 -0.343 0.000 0.992 25 F CB -0.415 38.103 39.000 -0.804 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.823 124.078 122.820 -0.942 0.000 1.940 26 A HA -0.114 4.207 4.320 0.002 0.000 0.221 26 A C 1.999 179.485 177.584 -0.163 0.000 1.190 26 A CA 2.745 54.492 52.037 -0.482 0.000 0.647 26 A CB -1.019 17.672 19.000 -0.515 0.000 0.821 26 A HN 0.573 nan 8.150 nan 0.000 0.457 27 L N -2.555 118.555 121.223 -0.188 0.000 2.672 27 L HA 0.217 4.558 4.340 0.002 0.000 0.236 27 L C 2.407 179.259 176.870 -0.029 0.000 1.092 27 L CA 0.267 55.028 54.840 -0.133 0.000 0.887 27 L CB -0.179 41.745 42.059 -0.226 0.000 1.168 27 L HN 0.436 nan 8.230 nan 0.000 0.502 28 G N 0.514 109.310 108.800 -0.007 0.000 2.808 28 G HA2 -0.251 3.710 3.960 0.002 0.000 0.211 28 G HA3 -0.251 3.710 3.960 0.002 0.000 0.211 28 G C 0.984 176.040 174.900 0.261 0.000 1.364 28 G CA 1.058 46.227 45.100 0.114 0.000 0.824 28 G HN 0.175 nan 8.290 nan 0.000 0.630 29 D N 0.016 120.597 120.400 0.302 0.000 2.117 29 D HA -0.056 4.585 4.640 0.002 0.000 0.198 29 D C 1.679 178.177 176.300 0.330 0.000 0.982 29 D CA 0.271 54.479 54.000 0.346 0.000 0.828 29 D CB -0.135 40.868 40.800 0.338 0.000 0.967 29 D HN 0.004 nan 8.370 nan 0.000 0.464 30 R N 0.368 121.044 120.500 0.293 0.000 3.152 30 R HA -0.009 4.332 4.340 0.002 0.000 0.209 30 R C -0.338 176.173 176.300 0.351 0.000 1.649 30 R CA 0.169 56.425 56.100 0.260 0.000 1.185 30 R CB -1.087 29.287 30.300 0.123 0.000 1.258 30 R HN 0.138 nan 8.270 nan 0.000 0.656 31 F N 1.430 121.544 119.950 0.274 0.000 1.754 31 F HA -0.002 4.526 4.527 0.002 0.000 0.250 31 F C 0.604 176.545 175.800 0.235 0.000 1.263 31 F CA 0.114 58.294 58.000 0.300 0.000 1.254 31 F CB -0.203 38.896 39.000 0.166 0.000 2.053 31 F HN 0.129 nan 8.300 nan 0.000 0.112 32 K N 1.531 122.092 120.400 0.268 0.000 1.965 32 K HA -0.120 4.201 4.320 0.002 0.000 0.218 32 K C 1.760 178.224 176.600 -0.228 0.000 1.048 32 K CA 2.195 58.543 56.287 0.102 0.000 0.960 32 K CB -1.115 31.635 32.500 0.417 0.000 0.732 32 K HN 0.518 nan 8.250 nan 0.000 0.444 33 N N -0.281 118.240 118.700 -0.298 0.000 2.013 33 N HA -0.230 4.511 4.740 0.002 0.000 0.195 33 N C 1.863 177.249 175.510 -0.207 0.000 1.051 33 N CA 1.528 54.245 53.050 -0.555 0.000 0.851 33 N CB -0.265 38.138 38.487 -0.139 0.000 1.044 33 N HN 0.129 nan 8.380 nan 0.000 0.422 34 F N 1.624 121.519 119.950 -0.092 0.000 2.158 34 F HA -0.222 4.306 4.527 0.001 0.000 0.299 34 F C 2.022 177.783 175.800 -0.065 0.000 1.060 34 F CA 1.423 59.413 58.000 -0.015 0.000 1.284 34 F CB -0.272 38.779 39.000 0.085 0.000 1.035 34 F HN 0.208 nan 8.300 nan 0.000 0.496 35 I N -1.679 118.713 120.570 -0.296 0.000 3.265 35 I HA -0.111 4.060 4.170 0.002 0.000 0.282 35 I C 2.417 178.350 176.117 -0.307 0.000 1.207 35 I CA 0.759 61.825 61.300 -0.390 0.000 1.449 35 I CB -0.224 37.577 38.000 -0.331 0.000 1.121 35 I HN 0.180 nan 8.210 nan 0.000 0.442 36 S N 2.280 117.781 115.700 -0.331 0.000 2.351 36 S HA -0.209 4.262 4.470 0.002 0.000 0.220 36 S C 1.467 175.936 174.600 -0.219 0.000 1.035 36 S CA 2.012 60.032 58.200 -0.299 0.000 1.031 36 S CB -0.499 62.393 63.200 -0.513 0.000 0.928 36 S HN 0.663 nan 8.310 nan 0.000 0.433 37 N N 0.507 119.073 118.700 -0.224 0.000 2.542 37 N HA 0.056 4.797 4.740 0.002 0.000 0.234 37 N C 0.641 176.068 175.510 -0.139 0.000 1.257 37 N CA 0.384 53.341 53.050 -0.155 0.000 0.883 37 N CB -0.814 37.589 38.487 -0.140 0.000 1.197 37 N HN 0.448 nan 8.380 nan 0.000 0.488 38 C N -0.717 118.490 119.300 -0.154 0.000 2.854 38 C HA 0.251 4.712 4.460 0.002 0.000 0.524 38 C C 1.573 176.524 174.990 -0.065 0.000 1.332 38 C CA -0.268 58.672 59.018 -0.130 0.000 2.553 38 C CB 0.342 27.953 27.740 -0.215 0.000 3.360 38 C HN 0.368 nan 8.230 nan 0.000 0.541 39 K N 1.738 122.092 120.400 -0.076 0.000 2.410 39 K HA 0.160 4.481 4.320 0.002 0.000 0.200 39 K C -0.554 176.041 176.600 -0.009 0.000 1.023 39 K CA 0.551 56.821 56.287 -0.029 0.000 1.149 39 K CB 0.181 32.650 32.500 -0.052 0.000 0.859 39 K HN 0.590 nan 8.250 nan 0.000 0.514 40 T N -0.638 113.901 114.554 -0.025 0.000 3.566 40 T HA 0.229 4.580 4.350 0.002 0.000 0.330 40 T C -0.144 174.533 174.700 -0.039 0.000 0.877 40 T CA -0.763 61.323 62.100 -0.023 0.000 1.030 40 T CB 1.066 69.902 68.868 -0.054 0.000 1.033 40 T HN 0.033 nan 8.240 nan 0.000 0.463 41 E N 1.019 121.183 120.200 -0.059 0.000 2.606 41 E HA 0.138 4.489 4.350 0.002 0.000 0.224 41 E C 0.618 177.205 176.600 -0.022 0.000 0.930 41 E CA -0.414 55.959 56.400 -0.046 0.000 1.125 41 E CB 1.124 30.700 29.700 -0.206 0.000 1.123 41 E HN 0.265 nan 8.360 nan 0.000 0.522 42 R N 1.844 122.315 120.500 -0.049 0.000 2.415 42 R HA 0.073 4.414 4.340 0.002 0.000 0.292 42 R C -0.812 175.484 176.300 -0.006 0.000 1.295 42 R CA -0.065 56.025 56.100 -0.016 0.000 1.137 42 R CB 0.122 30.419 30.300 -0.005 0.000 1.135 42 R HN -0.049 nan 8.270 nan 0.000 0.560 43 E N 0.820 121.017 120.200 -0.006 0.000 2.292 43 E HA -0.289 4.062 4.350 0.002 0.000 0.232 43 E C 0.783 177.369 176.600 -0.023 0.000 1.451 43 E CA 1.349 57.741 56.400 -0.015 0.000 0.705 43 E CB -1.967 27.724 29.700 -0.015 0.000 1.169 43 E HN 0.693 nan 8.360 nan 0.000 0.373 44 C N -3.374 115.914 119.300 -0.020 0.000 2.693 44 C HA 0.366 4.827 4.460 0.002 0.000 0.286 44 C C 2.003 176.966 174.990 -0.046 0.000 1.277 44 C CA -0.324 58.681 59.018 -0.022 0.000 1.705 44 C CB -0.940 26.801 27.740 0.003 0.000 1.879 44 C HN 0.332 nan 8.230 nan 0.000 0.607 45 V N 2.083 121.962 119.914 -0.059 0.000 2.453 45 V HA -0.231 3.890 4.120 0.002 0.000 0.252 45 V C 2.771 178.788 176.094 -0.129 0.000 1.068 45 V CA 2.770 65.013 62.300 -0.095 0.000 1.070 45 V CB -1.398 30.367 31.823 -0.096 0.000 0.664 45 V HN 0.678 nan 8.190 nan 0.000 0.461 46 T N -0.122 114.370 114.554 -0.103 0.000 2.607 46 T HA -0.255 4.096 4.350 0.002 0.000 0.267 46 T C 1.776 176.398 174.700 -0.130 0.000 1.049 46 T CA 2.077 64.106 62.100 -0.118 0.000 1.162 46 T CB -0.280 68.543 68.868 -0.075 0.000 0.863 46 T HN 0.651 nan 8.240 nan 0.000 0.424 47 E N 0.602 120.750 120.200 -0.088 0.000 2.013 47 E HA -0.130 4.221 4.350 0.002 0.000 0.202 47 E C 2.283 178.834 176.600 -0.081 0.000 1.018 47 E CA 0.950 57.307 56.400 -0.072 0.000 0.834 47 E CB -0.391 29.286 29.700 -0.039 0.000 0.770 47 E HN 0.173 nan 8.360 nan 0.000 0.459 48 L N 1.144 122.322 121.223 -0.074 0.000 2.081 48 L HA -0.210 4.131 4.340 0.002 0.000 0.212 48 L C 2.261 179.069 176.870 -0.103 0.000 1.080 48 L CA 1.583 56.382 54.840 -0.069 0.000 0.754 48 L CB -0.548 41.472 42.059 -0.065 0.000 0.893 48 L HN 0.272 nan 8.230 nan 0.000 0.433 49 I N -0.523 119.931 120.570 -0.194 0.000 2.286 49 I HA -0.307 3.864 4.170 0.002 0.000 0.245 49 I C 2.515 178.526 176.117 -0.177 0.000 1.104 49 I CA 0.938 62.039 61.300 -0.332 0.000 1.397 49 I CB -0.136 37.513 38.000 -0.585 0.000 1.072 49 I HN 0.240 nan 8.210 nan 0.000 0.417 50 K N 0.385 120.662 120.400 -0.204 0.000 2.148 50 K HA -0.150 4.171 4.320 0.002 0.000 0.204 50 K C 1.955 178.481 176.600 -0.123 0.000 1.050 50 K CA 1.534 57.654 56.287 -0.278 0.000 0.942 50 K CB 0.037 32.314 32.500 -0.371 0.000 0.724 50 K HN 0.185 nan 8.250 nan 0.000 0.446 51 T N 1.035 115.557 114.554 -0.054 0.000 2.746 51 T HA -0.038 4.313 4.350 0.002 0.000 0.267 51 T C 0.970 175.708 174.700 0.063 0.000 1.039 51 T CA 0.986 63.094 62.100 0.014 0.000 1.142 51 T CB -0.174 68.702 68.868 0.014 0.000 0.866 51 T HN 0.417 nan 8.240 nan 0.000 0.444 52 A N 0.757 123.627 122.820 0.084 0.000 2.256 52 A HA 0.358 4.679 4.320 0.002 0.000 0.276 52 A C 0.934 178.632 177.584 0.190 0.000 1.259 52 A CA -0.311 51.831 52.037 0.174 0.000 0.813 52 A CB 0.001 19.174 19.000 0.288 0.000 1.200 52 A HN 0.382 nan 8.150 nan 0.000 0.506 53 E N -2.136 118.190 120.200 0.210 0.000 3.065 53 E HA -0.223 4.128 4.350 0.002 0.000 0.277 53 E C 0.738 177.515 176.600 0.296 0.000 1.008 53 E CA 1.324 57.836 56.400 0.187 0.000 0.864 53 E CB -1.321 28.368 29.700 -0.018 0.000 1.439 53 E HN 0.672 nan 8.360 nan 0.000 0.445 54 K N 1.256 121.786 120.400 0.216 0.000 2.439 54 K HA 0.004 4.325 4.320 0.002 0.000 0.197 54 K C 0.743 177.457 176.600 0.190 0.000 1.041 54 K CA 1.099 57.506 56.287 0.199 0.000 0.970 54 K CB -0.071 32.513 32.500 0.140 0.000 0.773 54 K HN 0.163 nan 8.250 nan 0.000 0.479 55 S N -0.189 115.631 115.700 0.200 0.000 3.811 55 S HA 0.508 4.979 4.470 0.002 0.000 0.205 55 S C 0.570 175.260 174.600 0.150 0.000 1.445 55 S CA -0.203 58.087 58.200 0.150 0.000 1.097 55 S CB -0.607 62.669 63.200 0.127 0.000 1.350 55 S HN 0.509 nan 8.310 nan 0.000 0.471 56 G N 0.472 109.360 108.800 0.147 0.000 2.352 56 G HA2 0.173 4.134 3.960 0.002 0.000 0.324 56 G HA3 0.173 4.134 3.960 0.002 0.000 0.324 56 G C -0.908 174.106 174.900 0.191 0.000 1.249 56 G CA -0.586 44.531 45.100 0.028 0.000 1.053 56 G HN 0.820 nan 8.290 nan 0.000 0.492 57 Y N -1.795 118.562 120.300 0.094 0.000 2.526 57 Y HA 0.042 4.593 4.550 0.002 0.000 0.022 57 Y C 1.128 177.021 175.900 -0.011 0.000 1.721 57 Y CA 1.816 59.989 58.100 0.122 0.000 1.405 57 Y CB -0.710 37.958 38.460 0.348 0.000 2.052 57 Y HN 1.512 nan 8.280 nan 0.000 0.257 58 R N 0.850 121.237 120.500 -0.189 0.000 4.750 58 R HA 0.072 4.413 4.340 0.002 0.000 0.036 58 R C 1.371 177.274 176.300 -0.662 0.000 0.797 58 R CA 0.958 56.758 56.100 -0.501 0.000 2.150 58 R CB -0.822 29.376 30.300 -0.170 0.000 1.192 58 R HN 0.773 nan 8.270 nan 0.000 0.453 59 N N 0.713 119.218 118.700 -0.323 0.000 2.209 59 N HA -0.409 4.332 4.740 0.002 0.000 0.153 59 N C 1.275 176.653 175.510 -0.219 0.000 0.326 59 N CA 3.213 56.118 53.050 -0.242 0.000 1.500 59 N CB -1.333 37.022 38.487 -0.219 0.000 1.300 59 N HN 0.492 nan 8.380 nan 0.000 0.409 60 I N 1.236 121.666 120.570 -0.232 0.000 4.792 60 I HA -0.447 3.724 4.170 0.002 0.000 0.050 60 I C 1.807 177.891 176.117 -0.055 0.000 0.633 60 I CA 3.539 64.782 61.300 -0.095 0.000 0.487 60 I CB -1.067 36.901 38.000 -0.054 0.000 0.488 60 I HN 0.758 nan 8.210 nan 0.000 0.159 61 E N -0.536 119.631 120.200 -0.055 0.000 2.290 61 E HA 0.103 4.454 4.350 0.002 0.000 0.199 61 E C 0.534 177.104 176.600 -0.049 0.000 0.912 61 E CA 0.699 57.078 56.400 -0.035 0.000 0.924 61 E CB -0.350 29.343 29.700 -0.011 0.000 0.901 61 E HN 0.684 nan 8.360 nan 0.000 0.487 62 D N 1.707 122.068 120.400 -0.065 0.000 2.662 62 D HA 0.064 4.705 4.640 0.002 0.000 0.228 62 D C -0.697 175.559 176.300 -0.073 0.000 1.090 62 D CA 0.316 54.279 54.000 -0.063 0.000 1.118 62 D CB -0.582 40.178 40.800 -0.067 0.000 1.129 62 D HN -0.005 nan 8.370 nan 0.000 0.472 63 I N 1.342 121.873 120.570 -0.065 0.000 2.371 63 I HA 0.173 4.344 4.170 0.002 0.000 0.282 63 I C 0.442 176.525 176.117 -0.055 0.000 1.031 63 I CA -0.030 61.228 61.300 -0.070 0.000 1.180 63 I CB 1.096 39.053 38.000 -0.072 0.000 1.336 63 I HN 0.220 nan 8.210 nan 0.000 0.467 64 L N 5.348 126.538 121.223 -0.054 0.000 3.298 64 L HA 0.468 4.809 4.340 0.002 0.000 0.296 64 L C 1.449 178.292 176.870 -0.045 0.000 1.237 64 L CA 0.266 55.080 54.840 -0.044 0.000 1.038 64 L CB 0.252 42.289 42.059 -0.038 0.000 1.423 64 L HN 0.747 nan 8.230 nan 0.000 0.605 65 A N 0.402 123.189 122.820 -0.054 0.000 1.693 65 A HA -0.307 4.014 4.320 0.002 0.000 0.227 65 A C 1.617 179.171 177.584 -0.050 0.000 0.457 65 A CA 2.096 54.101 52.037 -0.053 0.000 1.106 65 A CB -1.040 17.933 19.000 -0.045 0.000 1.453 65 A HN 0.274 nan 8.150 nan 0.000 0.714 66 K N 0.020 120.394 120.400 -0.043 0.000 2.358 66 K HA 0.302 4.623 4.320 0.002 0.000 0.200 66 K C 1.764 178.341 176.600 -0.039 0.000 1.030 66 K CA 0.909 57.173 56.287 -0.039 0.000 1.097 66 K CB -0.197 32.284 32.500 -0.032 0.000 0.862 66 K HN 0.730 nan 8.250 nan 0.000 0.534 67 G N 1.743 110.517 108.800 -0.043 0.000 2.485 67 G HA2 -0.209 3.752 3.960 0.002 0.000 0.221 67 G HA3 -0.209 3.752 3.960 0.002 0.000 0.221 67 G C 1.039 175.913 174.900 -0.044 0.000 1.115 67 G CA 0.813 45.889 45.100 -0.041 0.000 0.751 67 G HN 0.220 nan 8.290 nan 0.000 0.567 68 E N -0.486 119.684 120.200 -0.051 0.000 2.753 68 E HA 0.061 4.412 4.350 0.002 0.000 0.218 68 E C 0.414 176.982 176.600 -0.053 0.000 0.956 68 E CA 0.691 57.059 56.400 -0.054 0.000 1.244 68 E CB 0.017 29.677 29.700 -0.067 0.000 1.114 68 E HN 0.418 nan 8.360 nan 0.000 0.530 69 T N 0.316 114.841 114.554 -0.049 0.000 3.177 69 T HA -0.242 4.109 4.350 0.002 0.000 0.439 69 T C 0.309 174.978 174.700 -0.051 0.000 0.771 69 T CA -0.069 62.004 62.100 -0.046 0.000 2.254 69 T CB -1.568 67.277 68.868 -0.038 0.000 1.667 69 T HN 0.187 nan 8.240 nan 0.000 0.619 70 L N 1.568 122.755 121.223 -0.059 0.000 2.825 70 L HA 0.358 4.699 4.340 0.002 0.000 0.278 70 L C 0.429 177.269 176.870 -0.051 0.000 1.125 70 L CA 1.569 56.371 54.840 -0.063 0.000 1.023 70 L CB -0.455 41.559 42.059 -0.076 0.000 1.377 70 L HN 0.878 nan 8.230 nan 0.000 0.471 71 K N 2.297 122.669 120.400 -0.047 0.000 2.491 71 K HA 0.244 4.565 4.320 0.002 0.000 0.275 71 K C -0.966 175.611 176.600 -0.039 0.000 0.982 71 K CA -0.585 55.678 56.287 -0.039 0.000 0.794 71 K CB 0.659 33.137 32.500 -0.035 0.000 1.488 71 K HN 0.527 nan 8.250 nan 0.000 0.360 72 E N 0.487 120.666 120.200 -0.035 0.000 2.812 72 E HA 0.057 4.408 4.350 0.002 0.000 0.276 72 E C 0.520 177.096 176.600 -0.039 0.000 0.946 72 E CA 1.038 57.417 56.400 -0.035 0.000 0.971 72 E CB -0.379 29.302 29.700 -0.031 0.000 0.960 72 E HN 0.780 nan 8.360 nan 0.000 0.479 73 G N 2.623 111.399 108.800 -0.040 0.000 2.186 73 G HA2 -0.291 3.670 3.960 0.002 0.000 0.266 73 G HA3 -0.291 3.670 3.960 0.002 0.000 0.266 73 G C -0.237 174.621 174.900 -0.070 0.000 0.982 73 G CA 0.473 45.544 45.100 -0.048 0.000 0.670 73 G HN 0.742 nan 8.290 nan 0.000 0.533 74 D N 0.654 121.014 120.400 -0.067 0.000 2.304 74 D HA 0.484 5.125 4.640 0.002 0.000 0.247 74 D C 0.631 176.862 176.300 -0.116 0.000 1.089 74 D CA 0.351 54.296 54.000 -0.092 0.000 0.910 74 D CB 0.934 41.691 40.800 -0.072 0.000 1.199 74 D HN 0.640 nan 8.370 nan 0.000 0.426 75 K N -0.570 119.698 120.400 -0.219 0.000 2.541 75 K HA 0.584 4.905 4.320 0.002 0.000 0.250 75 K C -0.868 175.585 176.600 -0.245 0.000 0.950 75 K CA -0.911 55.150 56.287 -0.378 0.000 0.805 75 K CB 1.819 33.691 32.500 -1.046 0.000 1.166 75 K HN 0.202 nan 8.250 nan 0.000 0.430 76 V N -0.577 119.439 119.914 0.171 0.000 3.130 76 V HA 0.720 4.841 4.120 0.002 0.000 0.310 76 V C -1.379 175.035 176.094 0.533 0.000 1.158 76 V CA -0.986 61.461 62.300 0.245 0.000 1.029 76 V CB 1.264 33.079 31.823 -0.012 0.000 1.057 76 V HN 0.882 nan 8.190 nan 0.000 0.436 77 Y N 0.288 120.794 120.300 0.343 0.000 2.602 77 Y HA 1.001 5.552 4.550 0.002 0.000 0.342 77 Y C -0.443 175.567 175.900 0.183 0.000 1.029 77 Y CA -1.468 56.796 58.100 0.274 0.000 1.080 77 Y CB 1.701 40.262 38.460 0.167 0.000 1.284 77 Y HN 1.225 nan 8.280 nan 0.000 0.485 78 A N 2.875 125.998 122.820 0.505 0.000 2.375 78 A HA 0.443 4.764 4.320 0.002 0.000 0.295 78 A C -1.503 176.270 177.584 0.316 0.000 1.066 78 A CA -0.844 51.392 52.037 0.331 0.000 0.722 78 A CB 0.872 20.009 19.000 0.227 0.000 1.206 78 A HN 0.781 nan 8.150 nan 0.000 0.435 79 N N 2.014 120.883 118.700 0.283 0.000 2.455 79 N HA 0.114 4.855 4.740 0.002 0.000 0.280 79 N C -0.851 174.730 175.510 0.119 0.000 1.055 79 N CA -0.043 53.111 53.050 0.174 0.000 0.961 79 N CB 0.996 39.580 38.487 0.162 0.000 1.121 79 N HN 0.786 nan 8.380 nan 0.000 0.476 80 N N 2.661 121.415 118.700 0.089 0.000 2.699 80 N HA 0.096 4.837 4.740 0.002 0.000 0.232 80 N C -0.259 175.280 175.510 0.048 0.000 1.027 80 N CA -0.389 52.705 53.050 0.073 0.000 0.920 80 N CB 0.240 38.773 38.487 0.077 0.000 1.148 80 N HN 0.454 nan 8.380 nan 0.000 0.509 81 R N 2.962 123.488 120.500 0.044 0.000 3.484 81 R HA -0.236 4.105 4.340 0.002 0.000 0.260 81 R C 0.966 177.277 176.300 0.018 0.000 1.053 81 R CA 1.198 57.315 56.100 0.028 0.000 0.703 81 R CB -1.927 28.384 30.300 0.020 0.000 1.089 81 R HN 0.963 nan 8.270 nan 0.000 0.459 82 G N -1.519 107.294 108.800 0.022 0.000 2.257 82 G HA2 -0.424 3.537 3.960 0.002 0.000 0.267 82 G HA3 -0.424 3.537 3.960 0.002 0.000 0.267 82 G C 0.906 175.804 174.900 -0.003 0.000 0.984 82 G CA 0.676 45.780 45.100 0.006 0.000 0.626 82 G HN 0.414 nan 8.290 nan 0.000 0.540 83 K N 0.765 121.167 120.400 0.003 0.000 2.314 83 K HA 0.261 4.582 4.320 0.002 0.000 0.198 83 K C 1.357 177.962 176.600 0.007 0.000 1.045 83 K CA 1.058 57.344 56.287 -0.002 0.000 0.988 83 K CB 0.402 32.899 32.500 -0.004 0.000 0.783 83 K HN 0.692 nan 8.250 nan 0.000 0.484 84 G N 0.947 109.760 108.800 0.021 0.000 2.574 84 G HA2 0.582 4.543 3.960 0.002 0.000 0.299 84 G HA3 0.582 4.543 3.960 0.002 0.000 0.299 84 G C -1.876 173.048 174.900 0.040 0.000 1.298 84 G CA -0.437 44.683 45.100 0.032 0.000 0.952 84 G HN 0.026 nan 8.290 nan 0.000 0.477 85 L N 0.704 121.953 121.223 0.043 0.000 2.482 85 L HA 0.835 5.176 4.340 0.002 0.000 0.263 85 L C -1.487 175.438 176.870 0.091 0.000 0.957 85 L CA -0.899 53.974 54.840 0.055 0.000 0.836 85 L CB 1.993 44.041 42.059 -0.017 0.000 1.324 85 L HN 0.634 nan 8.230 nan 0.000 0.406 86 I N 4.899 125.566 120.570 0.161 0.000 2.534 86 I HA 0.550 4.721 4.170 0.002 0.000 0.288 86 I C -1.466 174.802 176.117 0.252 0.000 1.077 86 I CA -0.557 60.847 61.300 0.174 0.000 1.051 86 I CB 1.646 39.786 38.000 0.233 0.000 1.234 86 I HN 0.728 nan 8.210 nan 0.000 0.425 87 M N 7.087 126.768 119.600 0.136 0.000 2.436 87 M HA 0.507 4.988 4.480 0.002 0.000 0.331 87 M C -1.379 175.017 176.300 0.159 0.000 1.135 87 M CA -0.436 55.006 55.300 0.237 0.000 0.987 87 M CB 2.030 34.658 32.600 0.047 0.000 1.687 87 M HN 0.383 nan 8.290 nan 0.000 0.445 88 F N 2.068 122.198 119.950 0.299 0.000 2.575 88 F HA 0.766 5.294 4.527 0.002 0.000 0.330 88 F C -0.590 175.355 175.800 0.241 0.000 1.056 88 F CA -1.002 57.140 58.000 0.236 0.000 0.964 88 F CB 1.818 40.917 39.000 0.165 0.000 1.258 88 F HN 0.394 nan 8.300 nan 0.000 0.484 89 L N 3.078 124.501 121.223 0.333 0.000 2.666 89 L HA 0.500 4.841 4.340 0.002 0.000 0.258 89 L C -1.392 175.541 176.870 0.106 0.000 0.991 89 L CA -0.238 54.701 54.840 0.165 0.000 0.916 89 L CB 0.333 42.472 42.059 0.132 0.000 1.199 89 L HN 0.372 nan 8.230 nan 0.000 0.439 90 I N 3.284 123.897 120.570 0.071 0.000 2.752 90 I HA 0.525 4.696 4.170 0.002 0.000 0.287 90 I C 1.315 177.422 176.117 -0.018 0.000 1.188 90 I CA 1.001 62.313 61.300 0.020 0.000 1.427 90 I CB 0.620 38.619 38.000 -0.003 0.000 1.365 90 I HN 0.704 nan 8.210 nan 0.000 0.585 91 G N 3.933 112.705 108.800 -0.046 0.000 2.788 91 G HA2 0.459 4.420 3.960 0.002 0.000 0.293 91 G HA3 0.459 4.420 3.960 0.002 0.000 0.293 91 G C 0.318 175.182 174.900 -0.059 0.000 1.305 91 G CA -0.676 44.391 45.100 -0.055 0.000 1.005 91 G HN 0.546 nan 8.290 nan 0.000 0.496 92 K N -0.071 120.296 120.400 -0.054 0.000 1.988 92 K HA -0.096 4.225 4.320 0.002 0.000 0.221 92 K C 0.903 177.472 176.600 -0.052 0.000 1.053 92 K CA 1.392 57.652 56.287 -0.046 0.000 0.959 92 K CB -0.282 32.193 32.500 -0.041 0.000 0.728 92 K HN 0.562 nan 8.250 nan 0.000 0.447 93 E N 1.917 122.076 120.200 -0.068 0.000 2.458 93 E HA -0.027 4.324 4.350 0.002 0.000 0.264 93 E C -2.226 174.322 176.600 -0.086 0.000 1.097 93 E CA -1.162 55.192 56.400 -0.077 0.000 0.973 93 E CB -0.078 29.554 29.700 -0.113 0.000 0.963 93 E HN 0.190 nan 8.360 nan 0.000 0.451 94 P HA 0.013 nan 4.420 nan 0.000 0.276 94 P C 0.680 177.910 177.300 -0.115 0.000 1.244 94 P CA -0.400 62.688 63.100 -0.019 0.000 0.801 94 P CB 0.792 32.575 31.700 0.139 0.000 1.006 95 L N 1.766 122.922 121.223 -0.112 0.000 2.042 95 L HA -0.214 4.127 4.340 0.002 0.000 0.210 95 L C 2.651 179.429 176.870 -0.152 0.000 1.076 95 L CA 2.226 56.911 54.840 -0.259 0.000 0.749 95 L CB -2.500 39.513 42.059 -0.077 0.000 0.893 95 L HN 0.528 nan 8.230 nan 0.000 0.432 96 Y N 1.027 121.291 120.300 -0.059 0.000 2.332 96 Y HA -0.298 4.253 4.550 0.002 0.000 0.283 96 Y C 2.317 178.218 175.900 0.001 0.000 1.186 96 Y CA 1.849 59.952 58.100 0.004 0.000 1.266 96 Y CB -1.140 37.322 38.460 0.002 0.000 0.973 96 Y HN 0.131 nan 8.280 nan 0.000 0.548 97 T N -0.065 114.109 114.554 -0.634 0.000 2.643 97 T HA 0.286 4.637 4.350 0.002 0.000 0.264 97 T C 1.019 175.536 174.700 -0.305 0.000 1.045 97 T CA 1.529 63.257 62.100 -0.620 0.000 1.155 97 T CB -0.894 67.725 68.868 -0.415 0.000 0.863 97 T HN 0.727 nan 8.240 nan 0.000 0.420 98 G N -0.616 108.028 108.800 -0.260 0.000 2.323 98 G HA2 0.472 4.433 3.960 0.002 0.000 0.291 98 G HA3 0.472 4.433 3.960 0.002 0.000 0.291 98 G C -2.104 172.665 174.900 -0.218 0.000 1.278 98 G CA -0.999 44.061 45.100 -0.067 0.000 0.860 98 G HN 0.164 nan 8.290 nan 0.000 0.504 99 F N -0.605 119.324 119.950 -0.035 0.000 2.664 99 F HA 0.745 5.273 4.527 0.002 0.000 0.317 99 F C -0.133 175.641 175.800 -0.044 0.000 1.108 99 F CA -0.941 57.045 58.000 -0.023 0.000 0.957 99 F CB 2.514 41.526 39.000 0.019 0.000 1.365 99 F HN 0.055 nan 8.300 nan 0.000 0.475 100 K N 2.836 123.336 120.400 0.166 0.000 2.592 100 K HA 0.476 4.797 4.320 0.002 0.000 0.212 100 K C -1.049 175.641 176.600 0.149 0.000 1.013 100 K CA -0.007 56.303 56.287 0.038 0.000 1.034 100 K CB 1.037 33.445 32.500 -0.154 0.000 1.292 100 K HN 0.508 nan 8.250 nan 0.000 0.521 101 I N 2.735 123.422 120.570 0.196 0.000 2.499 101 I HA 0.377 4.548 4.170 0.002 0.000 0.296 101 I C 0.149 176.321 176.117 0.092 0.000 0.992 101 I CA -0.885 60.485 61.300 0.116 0.000 1.297 101 I CB 0.988 39.020 38.000 0.053 0.000 1.410 101 I HN 0.159 nan 8.210 nan 0.000 0.507 102 L N 4.672 125.885 121.223 -0.018 0.000 2.376 102 L HA 0.626 4.967 4.340 0.002 0.000 0.275 102 L C 0.031 176.812 176.870 -0.148 0.000 0.987 102 L CA -0.391 54.362 54.840 -0.144 0.000 0.828 102 L CB 1.857 43.794 42.059 -0.203 0.000 1.249 102 L HN 0.731 nan 8.230 nan 0.000 0.409 103 G N 2.135 110.831 108.800 -0.174 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 -1.434 173.392 174.900 -0.123 0.000 1.230 103 G CA -0.416 44.603 45.100 -0.136 0.000 0.968 103 G HN 0.777 nan 8.290 nan 0.000 0.481 104 A N 0.615 123.387 122.820 -0.081 0.000 2.590 104 A HA 0.655 4.976 4.320 0.002 0.000 0.296 104 A C -1.015 176.547 177.584 -0.036 0.000 1.050 104 A CA -0.808 51.183 52.037 -0.078 0.000 0.697 104 A CB 0.710 19.650 19.000 -0.101 0.000 1.277 104 A HN 1.745 nan 8.150 nan 0.000 0.411 105 H N -0.350 118.700 119.070 -0.033 0.000 2.467 105 H HA 0.703 5.260 4.556 0.002 0.000 0.331 105 H C 0.488 175.805 175.328 -0.018 0.000 1.120 105 H CA -0.333 55.700 56.048 -0.025 0.000 1.270 105 H CB 0.653 30.403 29.762 -0.021 0.000 1.466 105 H HN 0.683 nan 8.280 nan 0.000 0.504 106 I N -1.173 119.434 120.570 0.061 0.000 3.968 106 I HA 0.147 4.318 4.170 0.002 0.000 0.328 106 I C -0.323 175.839 176.117 0.075 0.000 1.290 106 I CA -0.502 60.798 61.300 0.001 0.000 1.163 106 I CB -0.087 37.901 38.000 -0.020 0.000 1.024 106 I HN 0.491 nan 8.210 nan 0.000 0.413 107 D N 1.648 122.175 120.400 0.213 0.000 2.329 107 D HA 0.390 5.031 4.640 0.002 0.000 0.246 107 D C -0.419 176.015 176.300 0.223 0.000 1.111 107 D CA -0.193 53.926 54.000 0.197 0.000 0.941 107 D CB 1.739 42.667 40.800 0.214 0.000 1.169 107 D HN 0.068 nan 8.370 nan 0.000 0.441 108 S N -0.033 115.768 115.700 0.167 0.000 2.541 108 S HA 0.474 4.945 4.470 0.002 0.000 0.271 108 S C -2.751 171.923 174.600 0.125 0.000 1.133 108 S CA -1.077 57.160 58.200 0.060 0.000 0.876 108 S CB 2.110 65.224 63.200 -0.143 0.000 1.105 108 S HN 0.467 nan 8.310 nan 0.000 0.470 109 P HA 0.273 nan 4.420 nan 0.000 0.265 109 P C -0.745 176.665 177.300 0.185 0.000 1.187 109 P CA 0.009 63.066 63.100 -0.071 0.000 0.766 109 P CB 0.215 31.713 31.700 -0.335 0.000 0.820 110 R N 1.310 121.847 120.500 0.062 0.000 2.780 110 R HA 0.559 4.900 4.340 0.002 0.000 0.280 110 R C -1.165 174.997 176.300 -0.230 0.000 1.016 110 R CA -0.985 55.054 56.100 -0.102 0.000 0.854 110 R CB -0.109 30.311 30.300 0.201 0.000 1.293 110 R HN 0.189 nan 8.270 nan 0.000 0.483 111 L N 0.637 121.694 121.223 -0.277 0.000 2.375 111 L HA 0.733 5.074 4.340 0.002 0.000 0.268 111 L C -0.832 176.023 176.870 -0.025 0.000 1.058 111 L CA -0.750 54.016 54.840 -0.124 0.000 0.803 111 L CB 1.316 43.323 42.059 -0.087 0.000 1.212 111 L HN 0.881 nan 8.230 nan 0.000 0.451 112 D N 0.780 121.182 120.400 0.003 0.000 2.726 112 D HA 0.232 4.873 4.640 0.002 0.000 0.203 112 D C -0.691 175.603 176.300 -0.010 0.000 1.297 112 D CA -0.621 53.369 54.000 -0.017 0.000 0.863 112 D CB 0.471 41.236 40.800 -0.058 0.000 1.669 112 D HN 0.304 nan 8.370 nan 0.000 0.561 113 L N 1.301 122.504 121.223 -0.034 0.000 2.667 113 L HA -0.089 4.252 4.340 0.002 0.000 0.296 113 L C 1.459 178.301 176.870 -0.048 0.000 1.252 113 L CA 0.411 55.217 54.840 -0.057 0.000 0.891 113 L CB -0.093 41.901 42.059 -0.108 0.000 1.141 113 L HN 0.296 nan 8.230 nan 0.000 0.501 114 K N 2.145 122.519 120.400 -0.044 0.000 2.462 114 K HA 0.041 4.362 4.320 0.002 0.000 0.257 114 K C 1.118 177.688 176.600 -0.051 0.000 1.062 114 K CA -0.628 55.635 56.287 -0.040 0.000 0.923 114 K CB 0.251 32.740 32.500 -0.018 0.000 1.210 114 K HN 0.550 nan 8.250 nan 0.000 0.502 115 Q N 0.668 120.446 119.800 -0.037 0.000 2.172 115 Q HA -0.057 4.284 4.340 0.002 0.000 0.200 115 Q C -0.052 175.953 176.000 0.007 0.000 0.964 115 Q CA 1.129 56.928 55.803 -0.006 0.000 0.855 115 Q CB 0.083 28.815 28.738 -0.010 0.000 0.918 115 Q HN 0.425 nan 8.270 nan 0.000 0.444 116 N N 0.487 119.168 118.700 -0.032 0.000 2.723 116 N HA 0.134 4.875 4.740 0.002 0.000 0.290 116 N C -2.047 173.406 175.510 -0.095 0.000 1.882 116 N CA -0.793 52.232 53.050 -0.042 0.000 0.851 116 N CB 1.244 39.729 38.487 -0.002 0.000 1.234 116 N HN 0.098 nan 8.380 nan 0.000 0.491 117 P HA -0.099 nan 4.420 nan 0.000 0.217 117 P C 0.650 177.869 177.300 -0.133 0.000 1.150 117 P CA 0.388 63.368 63.100 -0.199 0.000 0.832 117 P CB 0.762 32.247 31.700 -0.358 0.000 0.787 118 L N 1.423 122.474 121.223 -0.288 0.000 2.361 118 L HA 0.241 4.582 4.340 0.002 0.000 0.278 118 L C -0.344 176.558 176.870 0.053 0.000 1.113 118 L CA -0.595 54.153 54.840 -0.154 0.000 0.849 118 L CB -0.728 41.238 42.059 -0.156 0.000 1.155 118 L HN 0.059 nan 8.230 nan 0.000 0.452 119 Y N 2.090 122.358 120.300 -0.054 0.000 2.638 119 Y HA 0.622 5.173 4.550 0.002 0.000 0.335 119 Y C -1.345 174.555 175.900 -0.001 0.000 1.155 119 Y CA -1.232 56.856 58.100 -0.020 0.000 1.046 119 Y CB 1.059 39.504 38.460 -0.026 0.000 1.303 119 Y HN 0.609 nan 8.280 nan 0.000 0.460 120 E N 2.268 122.512 120.200 0.073 0.000 2.185 120 E HA 0.213 4.564 4.350 0.002 0.000 0.261 120 E C -1.984 174.687 176.600 0.119 0.000 0.879 120 E CA -0.627 55.761 56.400 -0.020 0.000 0.756 120 E CB 1.236 30.947 29.700 0.019 0.000 1.152 120 E HN 0.766 nan 8.360 nan 0.000 0.416 121 D N 3.688 124.137 120.400 0.080 0.000 2.481 121 D HA 0.145 4.786 4.640 0.002 0.000 0.246 121 D C -1.136 175.206 176.300 0.071 0.000 1.109 121 D CA -0.211 53.878 54.000 0.149 0.000 0.845 121 D CB 1.240 42.211 40.800 0.286 0.000 1.160 121 D HN 0.529 nan 8.370 nan 0.000 0.534 122 T N 4.685 119.274 114.554 0.058 0.000 2.781 122 T HA -0.166 4.185 4.350 0.002 0.000 0.476 122 T C 0.344 175.059 174.700 0.026 0.000 0.785 122 T CA 0.832 62.955 62.100 0.038 0.000 2.497 122 T CB -0.759 68.132 68.868 0.038 0.000 1.663 122 T HN 0.763 nan 8.240 nan 0.000 0.547 123 D N -1.343 119.071 120.400 0.023 0.000 4.508 123 D HA -0.267 4.374 4.640 0.002 0.000 0.178 123 D C 1.095 177.399 176.300 0.006 0.000 0.644 123 D CA 1.823 55.833 54.000 0.016 0.000 1.244 123 D CB -1.325 39.484 40.800 0.014 0.000 0.727 123 D HN 0.857 nan 8.370 nan 0.000 0.495 124 L N 0.084 121.307 121.223 -0.001 0.000 2.517 124 L HA 0.371 4.712 4.340 0.002 0.000 0.294 124 L C 0.464 177.300 176.870 -0.057 0.000 1.264 124 L CA 0.263 55.092 54.840 -0.018 0.000 0.839 124 L CB -0.039 42.012 42.059 -0.014 0.000 1.098 124 L HN 0.414 nan 8.230 nan 0.000 0.525 125 A N 2.936 125.705 122.820 -0.085 0.000 2.304 125 A HA 0.748 5.069 4.320 0.002 0.000 0.314 125 A C -0.225 177.199 177.584 -0.266 0.000 1.187 125 A CA -0.717 51.209 52.037 -0.185 0.000 0.810 125 A CB 1.255 20.185 19.000 -0.116 0.000 1.183 125 A HN 0.755 nan 8.150 nan 0.000 0.487 126 M N 0.848 120.108 119.600 -0.567 0.000 2.278 126 M HA 0.658 5.139 4.480 0.002 0.000 0.227 126 M C -0.818 175.196 176.300 -0.478 0.000 1.138 126 M CA -0.560 54.435 55.300 -0.508 0.000 1.014 126 M CB 0.609 32.900 32.600 -0.515 0.000 1.289 126 M HN 0.502 nan 8.290 nan 0.000 0.567 127 L N 1.022 122.123 121.223 -0.203 0.000 2.541 127 L HA 0.348 4.689 4.340 0.002 0.000 0.266 127 L C -0.996 175.919 176.870 0.074 0.000 0.966 127 L CA -0.301 54.489 54.840 -0.083 0.000 0.871 127 L CB 1.399 43.379 42.059 -0.132 0.000 1.232 127 L HN 0.501 nan 8.230 nan 0.000 0.408 128 E N 1.844 122.148 120.200 0.174 0.000 2.437 128 E HA 0.345 4.696 4.350 0.002 0.000 0.263 128 E C 0.095 176.724 176.600 0.047 0.000 1.030 128 E CA 0.291 56.766 56.400 0.125 0.000 0.934 128 E CB 0.780 30.516 29.700 0.061 0.000 0.943 128 E HN 0.667 nan 8.360 nan 0.000 0.444 129 T N -1.018 113.575 114.554 0.065 0.000 2.716 129 T HA 0.447 4.798 4.350 0.002 0.000 0.286 129 T C -0.606 174.178 174.700 0.139 0.000 1.052 129 T CA -0.813 61.331 62.100 0.072 0.000 1.024 129 T CB 2.086 70.993 68.868 0.064 0.000 1.349 129 T HN 0.528 nan 8.240 nan 0.000 0.525 130 H N 1.016 120.101 119.070 0.026 0.000 3.402 130 H HA 0.190 4.748 4.556 0.002 0.000 0.377 130 H C -1.308 174.023 175.328 0.005 0.000 1.563 130 H CA -0.831 55.235 56.048 0.030 0.000 1.661 130 H CB 0.033 29.773 29.762 -0.036 0.000 2.223 130 H HN 0.820 nan 8.280 nan 0.000 0.569 131 Y N 3.329 123.611 120.300 -0.031 0.000 2.890 131 Y HA 0.229 4.780 4.550 0.002 0.000 0.341 131 Y C -1.090 174.861 175.900 0.084 0.000 1.269 131 Y CA -0.233 57.828 58.100 -0.065 0.000 1.517 131 Y CB -0.009 38.343 38.460 -0.180 0.000 1.314 131 Y HN 0.474 nan 8.280 nan 0.000 0.622 132 Y N 2.587 122.789 120.300 -0.164 0.000 2.442 132 Y HA 0.567 5.118 4.550 0.002 0.000 0.344 132 Y C 0.607 176.413 175.900 -0.158 0.000 0.976 132 Y CA -0.721 57.262 58.100 -0.196 0.000 1.040 132 Y CB 1.959 40.341 38.460 -0.131 0.000 1.228 132 Y HN 1.146 nan 8.280 nan 0.000 0.451 133 G N 2.257 110.511 108.800 -0.911 0.000 2.234 133 G HA2 0.020 3.981 3.960 0.002 0.000 0.235 133 G HA3 0.020 3.981 3.960 0.002 0.000 0.235 133 G C 0.713 175.385 174.900 -0.380 0.000 0.997 133 G CA 0.209 44.819 45.100 -0.818 0.000 0.623 133 G HN 2.194 nan 8.290 nan 0.000 0.514 134 G N -0.375 108.333 108.800 -0.153 0.000 2.643 134 G HA2 0.102 4.063 3.960 0.002 0.000 0.280 134 G HA3 0.102 4.063 3.960 0.002 0.000 0.280 134 G C 0.620 175.487 174.900 -0.054 0.000 1.120 134 G CA 0.384 45.494 45.100 0.016 0.000 1.165 134 G HN 1.919 nan 8.290 nan 0.000 0.540 135 I N -1.922 118.556 120.570 -0.154 0.000 3.428 135 I HA 0.372 4.543 4.170 0.002 0.000 0.286 135 I C 2.056 177.968 176.117 -0.341 0.000 1.287 135 I CA 0.335 61.509 61.300 -0.211 0.000 1.396 135 I CB -0.192 37.553 38.000 -0.426 0.000 1.062 135 I HN 0.254 nan 8.210 nan 0.000 0.471 136 K N 1.491 121.580 120.400 -0.518 0.000 4.460 136 K HA -0.309 4.012 4.320 0.002 0.000 0.286 136 K C 0.535 176.751 176.600 -0.640 0.000 0.773 136 K CA 2.374 58.320 56.287 -0.568 0.000 1.065 136 K CB -1.305 31.078 32.500 -0.195 0.000 1.517 136 K HN 0.576 nan 8.250 nan 0.000 0.679 137 K N 1.157 121.367 120.400 -0.318 0.000 2.167 137 K HA 0.027 4.348 4.320 0.002 0.000 0.275 137 K C -0.247 176.287 176.600 -0.110 0.000 1.103 137 K CA 0.018 56.229 56.287 -0.127 0.000 0.963 137 K CB -0.145 32.344 32.500 -0.018 0.000 1.243 137 K HN 0.227 nan 8.250 nan 0.000 0.407 138 Y N 1.217 121.505 120.300 -0.020 0.000 2.497 138 Y HA -0.047 4.503 4.550 0.001 0.000 0.345 138 Y C 0.571 176.552 175.900 0.134 0.000 1.204 138 Y CA -0.056 58.044 58.100 -0.000 0.000 1.265 138 Y CB -0.213 38.179 38.460 -0.113 0.000 1.121 138 Y HN 0.406 nan 8.280 nan 0.000 0.493 139 Q N -0.915 119.043 119.800 0.263 0.000 3.179 139 Q HA 0.023 4.364 4.340 0.002 0.000 0.328 139 Q C -0.187 175.956 176.000 0.239 0.000 1.336 139 Q CA 0.162 56.086 55.803 0.203 0.000 0.939 139 Q CB -0.656 28.153 28.738 0.119 0.000 1.658 139 Q HN 0.542 nan 8.270 nan 0.000 0.486 140 W N -0.498 120.844 121.300 0.070 0.000 2.991 140 W HA 0.194 4.854 4.660 0.001 0.000 0.391 140 W C 0.759 177.324 176.519 0.077 0.000 1.054 140 W CA -0.341 57.046 57.345 0.070 0.000 1.856 140 W CB 0.400 29.897 29.460 0.061 0.000 1.132 140 W HN 0.174 nan 8.180 nan 0.000 0.601 141 V N -2.272 117.784 119.914 0.236 0.000 4.510 141 V HA 0.021 4.142 4.120 0.002 0.000 0.153 141 V C 1.875 178.039 176.094 0.116 0.000 1.194 141 V CA 1.324 63.724 62.300 0.167 0.000 1.217 141 V CB -1.560 30.338 31.823 0.125 0.000 1.157 141 V HN 0.038 nan 8.190 nan 0.000 0.363 142 T N 2.131 116.736 114.554 0.085 0.000 2.850 142 T HA -0.247 4.104 4.350 0.002 0.000 0.232 142 T C 0.859 175.594 174.700 0.059 0.000 1.186 142 T CA 2.531 64.668 62.100 0.062 0.000 1.104 142 T CB -1.213 67.681 68.868 0.044 0.000 0.792 142 T HN 0.896 nan 8.240 nan 0.000 0.505 143 L N 1.723 122.979 121.223 0.056 0.000 2.506 143 L HA 0.319 4.660 4.340 0.002 0.000 0.281 143 L C -2.780 174.135 176.870 0.075 0.000 1.228 143 L CA -1.895 52.981 54.840 0.060 0.000 0.850 143 L CB -1.123 40.980 42.059 0.073 0.000 1.110 143 L HN -0.040 nan 8.230 nan 0.000 0.496 144 P HA 0.267 nan 4.420 nan 0.000 0.264 144 P C -0.721 176.640 177.300 0.102 0.000 1.193 144 P CA -0.001 63.152 63.100 0.089 0.000 0.763 144 P CB 0.716 32.464 31.700 0.080 0.000 0.810 145 L N 2.803 124.109 121.223 0.139 0.000 2.319 145 L HA 0.801 5.142 4.340 0.002 0.000 0.267 145 L C 0.204 177.218 176.870 0.241 0.000 1.011 145 L CA -0.771 54.162 54.840 0.156 0.000 0.818 145 L CB 1.449 43.627 42.059 0.199 0.000 1.316 145 L HN 0.342 nan 8.230 nan 0.000 0.432 146 A N 2.144 125.081 122.820 0.196 0.000 2.413 146 A HA 0.875 5.196 4.320 0.002 0.000 0.307 146 A C -0.919 176.800 177.584 0.225 0.000 1.087 146 A CA -0.484 51.710 52.037 0.261 0.000 0.750 146 A CB 1.004 20.150 19.000 0.244 0.000 1.296 146 A HN 0.564 nan 8.150 nan 0.000 0.423 147 I N 1.684 122.343 120.570 0.148 0.000 2.359 147 I HA 0.468 4.638 4.170 0.002 0.000 0.294 147 I C -0.023 176.125 176.117 0.051 0.000 0.987 147 I CA -0.309 61.017 61.300 0.043 0.000 1.225 147 I CB 1.341 39.237 38.000 -0.174 0.000 1.366 147 I HN 0.778 nan 8.210 nan 0.000 0.466 148 H N 2.647 121.691 119.070 -0.044 0.000 3.436 148 H HA 0.864 5.421 4.556 0.002 0.000 0.312 148 H C 0.397 175.696 175.328 -0.048 0.000 1.675 148 H CA 0.071 56.100 56.048 -0.032 0.000 1.361 148 H CB 1.131 30.878 29.762 -0.025 0.000 1.731 148 H HN 0.794 nan 8.280 nan 0.000 0.732 149 G N -0.965 107.901 108.800 0.111 0.000 2.548 149 G HA2 0.114 4.075 3.960 0.002 0.000 0.208 149 G HA3 0.114 4.075 3.960 0.002 0.000 0.208 149 G C -1.323 173.564 174.900 -0.022 0.000 1.308 149 G CA -0.265 44.847 45.100 0.020 0.000 0.924 149 G HN 0.969 nan 8.290 nan 0.000 0.540 150 V N -0.300 119.587 119.914 -0.046 0.000 3.087 150 V HA 0.783 4.904 4.120 0.002 0.000 0.306 150 V C -0.738 175.301 176.094 -0.091 0.000 1.187 150 V CA -0.786 61.473 62.300 -0.067 0.000 0.999 150 V CB 1.863 33.660 31.823 -0.043 0.000 1.049 150 V HN 1.074 nan 8.190 nan 0.000 0.431 151 I N 5.028 125.521 120.570 -0.128 0.000 2.509 151 I HA 0.577 4.748 4.170 0.002 0.000 0.293 151 I C -0.831 175.218 176.117 -0.113 0.000 1.020 151 I CA -1.075 60.134 61.300 -0.150 0.000 1.088 151 I CB 2.112 39.953 38.000 -0.265 0.000 1.267 151 I HN 0.323 nan 8.210 nan 0.000 0.430 152 V N 6.091 125.949 119.914 -0.093 0.000 2.357 152 V HA 0.305 4.426 4.120 0.002 0.000 0.284 152 V C 0.323 176.375 176.094 -0.070 0.000 1.018 152 V CA -0.998 61.262 62.300 -0.067 0.000 0.841 152 V CB 1.214 33.009 31.823 -0.046 0.000 0.991 152 V HN 0.604 nan 8.190 nan 0.000 0.437 153 K N 3.084 123.448 120.400 -0.061 0.000 2.286 153 K HA 0.110 4.431 4.320 0.002 0.000 0.256 153 K C 1.258 177.834 176.600 -0.039 0.000 0.999 153 K CA -0.215 56.040 56.287 -0.054 0.000 0.908 153 K CB 0.991 33.468 32.500 -0.039 0.000 0.981 153 K HN 0.534 nan 8.250 nan 0.000 0.500 154 K N 1.429 121.809 120.400 -0.034 0.000 2.147 154 K HA -0.189 4.132 4.320 0.002 0.000 0.205 154 K C 0.979 177.568 176.600 -0.018 0.000 1.049 154 K CA 2.086 58.359 56.287 -0.024 0.000 0.936 154 K CB 0.008 32.497 32.500 -0.019 0.000 0.722 154 K HN 0.600 nan 8.250 nan 0.000 0.446 155 D N -1.503 118.887 120.400 -0.017 0.000 2.348 155 D HA -0.039 4.602 4.640 0.002 0.000 0.216 155 D C 1.138 177.431 176.300 -0.012 0.000 0.970 155 D CA 1.124 55.117 54.000 -0.012 0.000 0.889 155 D CB 0.062 40.856 40.800 -0.010 0.000 0.912 155 D HN 0.401 nan 8.370 nan 0.000 0.524 156 G N -0.998 107.793 108.800 -0.016 0.000 2.184 156 G HA2 -0.222 3.739 3.960 0.002 0.000 0.206 156 G HA3 -0.222 3.739 3.960 0.002 0.000 0.206 156 G C 0.270 175.161 174.900 -0.014 0.000 0.995 156 G CA 0.075 45.166 45.100 -0.014 0.000 0.651 156 G HN 0.415 nan 8.290 nan 0.000 0.511 157 T N 1.664 116.209 114.554 -0.015 0.000 2.817 157 T HA 0.444 4.795 4.350 0.002 0.000 0.295 157 T C 0.774 175.463 174.700 -0.017 0.000 0.958 157 T CA 0.354 62.447 62.100 -0.012 0.000 1.157 157 T CB 1.048 69.910 68.868 -0.009 0.000 0.898 157 T HN 0.293 nan 8.240 nan 0.000 0.536 158 I N 4.692 125.254 120.570 -0.012 0.000 2.301 158 I HA 0.243 4.414 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 -0.691 60.599 61.300 -0.017 0.000 1.282 158 I CB 0.809 38.802 38.000 -0.012 0.000 1.409 158 I HN 0.390 nan 8.210 nan 0.000 0.484 159 V N 4.555 124.457 119.914 -0.020 0.000 2.427 159 V HA 0.523 4.644 4.120 0.002 0.000 0.286 159 V C -0.206 175.881 176.094 -0.012 0.000 1.034 159 V CA -0.721 61.585 62.300 0.009 0.000 0.893 159 V CB 1.463 33.299 31.823 0.021 0.000 0.982 159 V HN 0.573 nan 8.190 nan 0.000 0.452 160 N N 3.451 122.173 118.700 0.036 0.000 2.438 160 N HA 0.576 5.317 4.740 0.002 0.000 0.282 160 N C -0.773 174.768 175.510 0.051 0.000 1.037 160 N CA -0.277 52.785 53.050 0.020 0.000 0.942 160 N CB 2.045 40.547 38.487 0.026 0.000 1.136 160 N HN 0.664 nan 8.380 nan 0.000 0.481 161 V N 1.104 121.000 119.914 -0.029 0.000 2.495 161 V HA 0.418 4.539 4.120 0.002 0.000 0.298 161 V C -0.174 175.873 176.094 -0.077 0.000 1.031 161 V CA -0.695 61.584 62.300 -0.035 0.000 0.871 161 V CB 1.744 33.454 31.823 -0.189 0.000 0.988 161 V HN 0.836 nan 8.190 nan 0.000 0.432 162 C N 5.983 125.240 119.300 -0.071 0.000 3.354 162 C HA 0.597 5.058 4.460 0.002 0.000 0.314 162 C C -0.794 174.120 174.990 -0.126 0.000 1.019 162 C CA -0.216 58.644 59.018 -0.265 0.000 1.293 162 C CB -0.405 27.183 27.740 -0.253 0.000 1.747 162 C HN 0.682 nan 8.230 nan 0.000 0.580 163 V N 4.298 124.179 119.914 -0.056 0.000 2.513 163 V HA 0.869 4.990 4.120 0.002 0.000 0.299 163 V C 1.130 177.321 176.094 0.161 0.000 1.035 163 V CA 0.839 63.203 62.300 0.106 0.000 0.889 163 V CB 1.465 33.445 31.823 0.262 0.000 0.988 163 V HN 1.219 nan 8.190 nan 0.000 0.440 164 G N 2.996 111.879 108.800 0.138 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 0.571 175.527 174.900 0.094 0.000 0.990 164 G CA 0.241 45.421 45.100 0.134 0.000 0.646 164 G HN 0.586 nan 8.290 nan 0.000 0.517 165 E N 0.770 121.007 120.200 0.062 0.000 2.075 165 E HA 0.069 4.420 4.350 0.002 0.000 0.190 165 E C 0.697 177.322 176.600 0.043 0.000 0.969 165 E CA 0.279 56.716 56.400 0.062 0.000 0.815 165 E CB -0.080 29.649 29.700 0.048 0.000 0.776 165 E HN 0.547 nan 8.360 nan 0.000 0.457 166 D N 2.052 122.468 120.400 0.027 0.000 2.399 166 D HA -0.035 4.606 4.640 0.002 0.000 0.241 166 D C 0.495 176.809 176.300 0.022 0.000 1.133 166 D CA 0.134 54.147 54.000 0.021 0.000 0.890 166 D CB 0.773 41.580 40.800 0.012 0.000 1.201 166 D HN -0.026 nan 8.370 nan 0.000 0.432 167 D N 0.978 121.390 120.400 0.021 0.000 2.389 167 D HA -0.113 4.528 4.640 0.002 0.000 0.221 167 D C 0.716 177.021 176.300 0.008 0.000 0.974 167 D CA 0.785 54.796 54.000 0.018 0.000 0.923 167 D CB 0.264 41.075 40.800 0.019 0.000 0.892 167 D HN 0.319 nan 8.370 nan 0.000 0.518 168 N N 0.522 119.225 118.700 0.006 0.000 2.184 168 N HA -0.005 4.736 4.740 0.002 0.000 0.206 168 N C -0.170 175.337 175.510 -0.006 0.000 1.151 168 N CA -0.056 52.993 53.050 -0.002 0.000 0.878 168 N CB 1.071 39.557 38.487 -0.002 0.000 1.014 168 N HN 0.113 nan 8.380 nan 0.000 0.512 169 D N 2.199 122.600 120.400 0.001 0.000 2.264 169 D HA 0.221 4.862 4.640 0.002 0.000 0.249 169 D C -1.791 174.494 176.300 -0.025 0.000 1.070 169 D CA -0.966 53.036 54.000 0.005 0.000 0.912 169 D CB 1.480 42.299 40.800 0.031 0.000 1.193 169 D HN 0.098 nan 8.370 nan 0.000 0.427 170 P HA 0.123 nan 4.420 nan 0.000 0.274 170 P C -0.364 176.778 177.300 -0.263 0.000 1.256 170 P CA -0.403 62.590 63.100 -0.177 0.000 0.795 170 P CB 0.895 32.459 31.700 -0.227 0.000 1.038 171 V N -2.970 116.701 119.914 -0.405 0.000 3.181 171 V HA 0.753 4.874 4.120 0.002 0.000 0.314 171 V C -0.605 175.039 176.094 -0.751 0.000 1.173 171 V CA -0.795 61.299 62.300 -0.343 0.000 1.052 171 V CB 1.329 33.096 31.823 -0.093 0.000 1.123 171 V HN 0.393 nan 8.190 nan 0.000 0.454 172 F N -0.921 119.053 119.950 0.041 0.000 2.675 172 F HA 1.021 5.548 4.527 0.001 0.000 0.324 172 F C 0.603 176.434 175.800 0.052 0.000 1.106 172 F CA 0.008 58.033 58.000 0.042 0.000 0.970 172 F CB 2.143 41.170 39.000 0.044 0.000 1.385 172 F HN 1.093 nan 8.300 nan 0.000 0.489 173 G N -0.383 108.574 108.800 0.261 0.000 2.356 173 G HA2 0.493 4.454 3.960 0.002 0.000 0.294 173 G HA3 0.493 4.454 3.960 0.002 0.000 0.294 173 G C -2.557 172.435 174.900 0.154 0.000 1.423 173 G CA -0.731 44.477 45.100 0.180 0.000 0.806 173 G HN 0.498 nan 8.290 nan 0.000 0.527 174 V N 1.194 121.195 119.914 0.145 0.000 2.427 174 V HA 0.646 4.767 4.120 0.002 0.000 0.286 174 V C 0.890 177.043 176.094 0.098 0.000 1.034 174 V CA -0.162 62.213 62.300 0.125 0.000 0.893 174 V CB 1.261 33.172 31.823 0.147 0.000 0.982 174 V HN 1.167 nan 8.190 nan 0.000 0.452 175 S N 2.744 118.490 115.700 0.078 0.000 2.669 175 S HA 0.663 5.134 4.470 0.002 0.000 0.270 175 S C -0.725 173.908 174.600 0.054 0.000 1.225 175 S CA -0.567 57.669 58.200 0.061 0.000 0.991 175 S CB 1.696 64.927 63.200 0.051 0.000 0.987 175 S HN 0.817 nan 8.310 nan 0.000 0.552 176 D N -0.480 119.946 120.400 0.044 0.000 2.931 176 D HA 0.321 4.962 4.640 0.002 0.000 0.215 176 D C -0.336 175.981 176.300 0.028 0.000 1.297 176 D CA -0.616 53.406 54.000 0.036 0.000 0.892 176 D CB 0.854 41.678 40.800 0.039 0.000 1.642 176 D HN 0.661 nan 8.370 nan 0.000 0.560 177 I N 2.443 123.028 120.570 0.024 0.000 3.017 177 I HA -0.033 4.138 4.170 0.002 0.000 0.310 177 I C 1.047 177.175 176.117 0.018 0.000 1.220 177 I CA -0.111 61.203 61.300 0.024 0.000 1.450 177 I CB -0.180 37.832 38.000 0.019 0.000 1.317 177 I HN 0.339 nan 8.210 nan 0.000 0.570 178 L N 5.035 126.277 121.223 0.031 0.000 2.461 178 L HA 0.190 4.531 4.340 0.002 0.000 0.272 178 L C 1.489 178.338 176.870 -0.035 0.000 1.197 178 L CA -0.888 53.962 54.840 0.016 0.000 0.836 178 L CB 0.726 42.845 42.059 0.101 0.000 1.105 178 L HN 0.668 nan 8.230 nan 0.000 0.477 179 V N -0.924 118.904 119.914 -0.143 0.000 2.568 179 V HA -0.259 3.862 4.120 0.002 0.000 0.253 179 V C 2.240 178.244 176.094 -0.151 0.000 1.072 179 V CA 1.727 63.926 62.300 -0.169 0.000 1.084 179 V CB -1.481 30.201 31.823 -0.235 0.000 0.676 179 V HN 0.975 nan 8.190 nan 0.000 0.469 180 H N 0.343 119.419 119.070 0.009 0.000 2.422 180 H HA 0.014 4.571 4.556 0.002 0.000 0.298 180 H C 1.543 176.875 175.328 0.007 0.000 1.098 180 H CA 2.021 58.074 56.048 0.008 0.000 1.315 180 H CB 0.088 29.854 29.762 0.007 0.000 1.382 180 H HN 0.463 nan 8.280 nan 0.000 0.523 181 L N -0.498 120.790 121.223 0.108 0.000 3.069 181 L HA 0.304 4.645 4.340 0.002 0.000 0.271 181 L C 1.761 178.651 176.870 0.033 0.000 1.201 181 L CA 0.161 55.039 54.840 0.065 0.000 1.015 181 L CB 0.409 42.505 42.059 0.061 0.000 1.371 181 L HN 0.042 nan 8.230 nan 0.000 0.574 182 A N -1.283 121.548 122.820 0.018 0.000 2.259 182 A HA 0.035 4.356 4.320 0.002 0.000 0.208 182 A C 2.272 179.859 177.584 0.005 0.000 1.201 182 A CA 0.968 53.008 52.037 0.005 0.000 0.824 182 A CB -0.250 18.745 19.000 -0.008 0.000 0.838 182 A HN 0.292 nan 8.150 nan 0.000 0.485 183 S N 0.384 116.090 115.700 0.011 0.000 2.359 183 S HA -0.273 4.198 4.470 0.002 0.000 0.223 183 S C 1.813 176.418 174.600 0.007 0.000 1.039 183 S CA 2.077 60.283 58.200 0.010 0.000 1.042 183 S CB -0.291 62.918 63.200 0.016 0.000 0.915 183 S HN 0.702 nan 8.310 nan 0.000 0.439 184 E N 0.331 120.536 120.200 0.008 0.000 2.333 184 E HA -0.086 4.265 4.350 0.002 0.000 0.198 184 E C 1.099 177.700 176.600 0.001 0.000 1.007 184 E CA 0.403 56.806 56.400 0.005 0.000 0.845 184 E CB 0.018 29.721 29.700 0.005 0.000 0.766 184 E HN 0.607 nan 8.360 nan 0.000 0.507 185 Q N 1.096 120.897 119.800 0.001 0.000 2.835 185 Q HA 0.123 4.464 4.340 0.002 0.000 0.235 185 Q C 0.536 176.536 176.000 -0.000 0.000 1.313 185 Q CA -0.213 55.589 55.803 -0.002 0.000 1.053 185 Q CB 0.171 28.908 28.738 -0.002 0.000 1.443 185 Q HN 0.394 nan 8.270 nan 0.000 0.576 186 L N -0.101 121.122 121.223 0.000 0.000 2.953 186 L HA 0.534 4.875 4.340 0.002 0.000 0.258 186 L C 0.263 177.134 176.870 0.002 0.000 1.100 186 L CA -0.427 54.415 54.840 0.002 0.000 0.971 186 L CB 0.210 42.271 42.059 0.003 0.000 1.474 186 L HN 0.193 nan 8.230 nan 0.000 0.540 187 E N 3.087 123.287 120.200 -0.000 0.000 2.465 187 E HA 0.071 4.422 4.350 0.002 0.000 0.260 187 E C -0.505 176.094 176.600 -0.001 0.000 0.980 187 E CA 0.291 56.691 56.400 -0.001 0.000 0.927 187 E CB 0.271 29.969 29.700 -0.004 0.000 0.934 187 E HN 0.106 nan 8.360 nan 0.000 0.459 188 K N 3.494 123.896 120.400 0.002 0.000 5.135 188 K HA -0.276 4.045 4.320 0.002 0.000 0.556 188 K C 0.533 177.138 176.600 0.008 0.000 1.469 188 K CA 1.069 57.359 56.287 0.005 0.000 1.255 188 K CB -0.311 32.190 32.500 0.002 0.000 1.862 188 K HN 0.760 nan 8.250 nan 0.000 0.289 189 K N 2.308 122.715 120.400 0.013 0.000 2.209 189 K HA -0.123 4.198 4.320 0.002 0.000 0.204 189 K C 1.955 178.571 176.600 0.026 0.000 1.048 189 K CA 1.410 57.709 56.287 0.019 0.000 0.940 189 K CB -0.044 32.467 32.500 0.019 0.000 0.729 189 K HN 0.608 nan 8.250 nan 0.000 0.451 190 A N 0.254 123.087 122.820 0.021 0.000 1.985 190 A HA -0.154 4.167 4.320 0.002 0.000 0.223 190 A C 0.680 178.294 177.584 0.050 0.000 1.189 190 A CA 1.976 54.030 52.037 0.029 0.000 0.658 190 A CB -0.230 18.781 19.000 0.019 0.000 0.820 190 A HN 0.283 nan 8.150 nan 0.000 0.464 191 S N -3.066 112.651 115.700 0.027 0.000 2.354 191 S HA 0.373 4.844 4.470 0.002 0.000 0.306 191 S C -0.343 174.233 174.600 -0.040 0.000 0.900 191 S CA -0.345 57.856 58.200 0.002 0.000 0.921 191 S CB 0.964 64.155 63.200 -0.014 0.000 1.209 191 S HN 0.363 nan 8.310 nan 0.000 0.433 192 K N 2.089 122.462 120.400 -0.044 0.000 2.562 192 K HA 0.496 4.817 4.320 0.002 0.000 0.201 192 K C -1.068 175.491 176.600 -0.069 0.000 1.131 192 K CA 0.298 56.556 56.287 -0.049 0.000 1.059 192 K CB 1.051 33.539 32.500 -0.020 0.000 0.913 192 K HN 0.364 nan 8.250 nan 0.000 0.563 193 V N 1.848 121.691 119.914 -0.118 0.000 2.555 193 V HA 0.419 4.540 4.120 0.002 0.000 0.283 193 V C -0.331 175.510 176.094 -0.421 0.000 1.020 193 V CA -0.484 61.725 62.300 -0.151 0.000 0.883 193 V CB 1.476 33.279 31.823 -0.035 0.000 1.030 193 V HN 0.239 nan 8.190 nan 0.000 0.448 194 I N 1.668 121.951 120.570 -0.478 0.000 4.845 194 I HA 0.159 4.330 4.170 0.002 0.000 0.376 194 I C 1.383 177.206 176.117 -0.490 0.000 1.188 194 I CA 0.087 60.875 61.300 -0.853 0.000 1.390 194 I CB 0.462 38.014 38.000 -0.747 0.000 1.939 194 I HN 0.766 nan 8.210 nan 0.000 0.641 195 E N 1.712 121.754 120.200 -0.264 0.000 2.665 195 E HA -0.055 4.296 4.350 0.002 0.000 0.272 195 E C 0.448 176.983 176.600 -0.109 0.000 1.429 195 E CA 0.965 57.277 56.400 -0.147 0.000 1.219 195 E CB 0.223 29.872 29.700 -0.085 0.000 0.952 195 E HN 0.208 nan 8.360 nan 0.000 0.556 196 G N 0.218 108.984 108.800 -0.056 0.000 4.658 196 G HA2 0.112 4.073 3.960 0.002 0.000 0.279 196 G HA3 0.112 4.073 3.960 0.002 0.000 0.279 196 G C -0.610 174.301 174.900 0.018 0.000 0.997 196 G CA -0.365 44.727 45.100 -0.013 0.000 0.765 196 G HN 0.380 nan 8.290 nan 0.000 0.442 197 E N 1.391 121.607 120.200 0.026 0.000 4.170 197 E HA 0.200 4.551 4.350 0.002 0.000 0.215 197 E C -1.172 175.524 176.600 0.160 0.000 1.119 197 E CA -0.482 55.968 56.400 0.083 0.000 1.396 197 E CB 0.223 29.899 29.700 -0.040 0.000 1.182 197 E HN 0.470 nan 8.360 nan 0.000 0.438 198 D N -0.175 120.298 120.400 0.122 0.000 2.506 198 D HA 0.569 5.210 4.640 0.002 0.000 0.254 198 D C 0.235 176.594 176.300 0.099 0.000 1.089 198 D CA -1.299 52.764 54.000 0.106 0.000 1.050 198 D CB 0.924 41.770 40.800 0.078 0.000 1.221 198 D HN -0.049 nan 8.370 nan 0.000 0.589 199 L N 0.838 122.115 121.223 0.089 0.000 2.492 199 L HA -0.103 4.238 4.340 0.002 0.000 0.668 199 L C -1.434 175.471 176.870 0.058 0.000 1.022 199 L CA -0.272 54.622 54.840 0.090 0.000 1.371 199 L CB -1.729 40.381 42.059 0.085 0.000 2.041 199 L HN 0.810 nan 8.230 nan 0.000 0.953 200 N N 5.362 124.103 118.700 0.068 0.000 2.472 200 N HA 0.457 5.198 4.740 0.002 0.000 0.277 200 N C 1.133 176.725 175.510 0.136 0.000 1.081 200 N CA -0.228 52.843 53.050 0.035 0.000 0.973 200 N CB 1.103 39.597 38.487 0.012 0.000 1.105 200 N HN 0.791 nan 8.380 nan 0.000 0.470 201 I N -1.144 119.500 120.570 0.123 0.000 3.956 201 I HA 0.326 4.497 4.170 0.002 0.000 0.333 201 I C -0.097 176.127 176.117 0.178 0.000 1.302 201 I CA -0.383 61.089 61.300 0.285 0.000 1.122 201 I CB -0.197 37.939 38.000 0.227 0.000 1.013 201 I HN 0.486 nan 8.210 nan 0.000 0.405 202 L N -0.797 120.469 121.223 0.072 0.000 2.830 202 L HA 0.603 4.944 4.340 0.002 0.000 0.259 202 L C -1.681 175.196 176.870 0.012 0.000 0.926 202 L CA -0.724 54.140 54.840 0.040 0.000 0.993 202 L CB 1.373 43.461 42.059 0.048 0.000 1.589 202 L HN -0.030 nan 8.230 nan 0.000 0.460 203 I N 1.741 122.315 120.570 0.007 0.000 3.501 203 I HA 0.913 5.084 4.170 0.002 0.000 0.297 203 I C 1.652 177.773 176.117 0.006 0.000 1.199 203 I CA 1.073 62.374 61.300 0.003 0.000 0.987 203 I CB 1.736 39.736 38.000 0.000 0.000 1.365 203 I HN 0.991 nan 8.210 nan 0.000 0.574 204 G N 1.083 109.887 108.800 0.007 0.000 3.318 204 G HA2 -0.397 3.564 3.960 0.002 0.000 0.519 204 G HA3 -0.397 3.564 3.960 0.002 0.000 0.519 204 G C 0.589 175.497 174.900 0.013 0.000 0.920 204 G CA 1.058 46.163 45.100 0.010 0.000 0.758 204 G HN 1.172 nan 8.290 nan 0.000 1.160 205 S N -0.612 115.095 115.700 0.011 0.000 3.348 205 S HA -0.226 4.245 4.470 0.002 0.000 0.366 205 S C 0.293 174.905 174.600 0.020 0.000 0.953 205 S CA 1.040 59.248 58.200 0.013 0.000 1.255 205 S CB -1.236 61.970 63.200 0.010 0.000 0.906 205 S HN 1.282 nan 8.310 nan 0.000 0.495 206 I N 1.180 121.764 120.570 0.023 0.000 2.355 206 I HA 0.621 4.792 4.170 0.002 0.000 0.288 206 I C -2.267 173.872 176.117 0.036 0.000 0.999 206 I CA -1.787 59.533 61.300 0.033 0.000 1.163 206 I CB 2.059 40.077 38.000 0.030 0.000 1.316 206 I HN 0.080 nan 8.210 nan 0.000 0.454 207 P HA 0.261 nan 4.420 nan 0.000 0.297 207 P C -1.554 175.783 177.300 0.061 0.000 1.136 207 P CA -0.369 62.772 63.100 0.068 0.000 0.704 207 P CB 1.277 33.044 31.700 0.112 0.000 1.779 208 L N 1.373 122.656 121.223 0.100 0.000 2.257 208 L HA 0.425 4.766 4.340 0.002 0.000 0.290 208 L C 0.359 177.285 176.870 0.095 0.000 1.044 208 L CA -0.032 54.845 54.840 0.062 0.000 0.810 208 L CB -0.323 41.718 42.059 -0.031 0.000 1.193 208 L HN 0.267 nan 8.230 nan 0.000 0.425 209 K N 2.571 123.003 120.400 0.054 0.000 3.185 209 K HA -0.266 4.055 4.320 0.002 0.000 0.298 209 K C 0.013 176.642 176.600 0.049 0.000 1.178 209 K CA 1.152 57.467 56.287 0.047 0.000 0.882 209 K CB -1.906 30.625 32.500 0.050 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.698 118.737 120.400 0.059 0.000 2.701 210 D HA -0.176 4.465 4.640 0.002 0.000 0.235 210 D C 0.661 176.985 176.300 0.039 0.000 1.155 210 D CA 1.526 55.555 54.000 0.048 0.000 0.649 210 D CB -1.784 39.035 40.800 0.032 0.000 1.050 210 D HN 0.605 nan 8.370 nan 0.000 0.425 211 G N 0.212 109.042 108.800 0.050 0.000 3.574 211 G HA2 0.203 4.164 3.960 0.002 0.000 0.262 211 G HA3 0.203 4.164 3.960 0.002 0.000 0.262 211 G C 0.722 175.617 174.900 -0.009 0.000 1.231 211 G CA -0.060 45.054 45.100 0.023 0.000 1.608 211 G HN 0.171 nan 8.290 nan 0.000 0.628 212 E N 0.468 120.666 120.200 -0.003 0.000 3.454 212 E HA -0.281 4.070 4.350 0.002 0.000 0.262 212 E C 0.342 176.913 176.600 -0.048 0.000 1.466 212 E CA 1.414 57.803 56.400 -0.018 0.000 2.118 212 E CB -0.809 28.878 29.700 -0.021 0.000 2.041 212 E HN 0.738 nan 8.360 nan 0.000 0.490 213 E N 0.505 120.670 120.200 -0.058 0.000 6.890 213 E HA -0.225 4.126 4.350 0.002 0.000 0.195 213 E C 0.422 176.997 176.600 -0.042 0.000 1.108 213 E CA 0.909 57.260 56.400 -0.082 0.000 1.547 213 E CB -0.359 29.223 29.700 -0.198 0.000 0.935 213 E HN 0.453 nan 8.360 nan 0.000 0.290 214 K N 1.931 122.320 120.400 -0.019 0.000 2.054 214 K HA -0.293 4.028 4.320 0.002 0.000 0.227 214 K C 0.792 177.401 176.600 0.016 0.000 1.019 214 K CA 2.558 58.846 56.287 0.001 0.000 0.978 214 K CB -0.366 32.137 32.500 0.006 0.000 0.782 214 K HN 0.632 nan 8.250 nan 0.000 0.454 215 Q N 1.262 121.075 119.800 0.022 0.000 3.107 215 Q HA 0.037 4.378 4.340 0.002 0.000 0.268 215 Q C 0.600 176.643 176.000 0.071 0.000 1.382 215 Q CA 0.086 55.918 55.803 0.047 0.000 0.927 215 Q CB 0.083 28.857 28.738 0.060 0.000 1.755 215 Q HN 0.263 nan 8.270 nan 0.000 0.545 216 K N 0.039 120.476 120.400 0.062 0.000 2.001 216 K HA -0.118 4.203 4.320 0.002 0.000 0.208 216 K C 1.836 178.497 176.600 0.101 0.000 1.048 216 K CA 1.084 57.426 56.287 0.092 0.000 0.932 216 K CB 0.074 32.610 32.500 0.061 0.000 0.715 216 K HN 0.200 nan 8.250 nan 0.000 0.437 217 V N 2.291 122.242 119.914 0.061 0.000 2.324 217 V HA -0.315 3.806 4.120 0.002 0.000 0.250 217 V C 2.401 178.523 176.094 0.047 0.000 1.060 217 V CA 1.868 64.194 62.300 0.043 0.000 1.042 217 V CB -0.475 31.360 31.823 0.021 0.000 0.650 217 V HN 0.373 nan 8.190 nan 0.000 0.450 218 K N -0.336 120.099 120.400 0.058 0.000 1.984 218 K HA -0.272 4.049 4.320 0.002 0.000 0.209 218 K C 2.324 178.983 176.600 0.098 0.000 1.046 218 K CA 2.044 58.367 56.287 0.061 0.000 0.934 218 K CB -0.391 32.150 32.500 0.068 0.000 0.717 218 K HN 0.556 nan 8.250 nan 0.000 0.438 219 H N 0.840 119.929 119.070 0.031 0.000 2.357 219 H HA -0.201 4.356 4.556 0.002 0.000 0.296 219 H C 1.888 177.238 175.328 0.037 0.000 1.108 219 H CA 2.473 58.542 56.048 0.036 0.000 1.273 219 H CB -0.459 29.320 29.762 0.029 0.000 1.367 219 H HN 0.424 nan 8.280 nan 0.000 0.498 220 N N -0.444 118.255 118.700 -0.003 0.000 2.084 220 N HA -0.135 4.606 4.740 0.002 0.000 0.190 220 N C 1.924 177.406 175.510 -0.046 0.000 1.030 220 N CA 1.407 54.425 53.050 -0.054 0.000 0.849 220 N CB -0.437 38.057 38.487 0.011 0.000 1.012 220 N HN 0.385 nan 8.380 nan 0.000 0.423 221 I N -0.021 120.550 120.570 0.002 0.000 2.286 221 I HA -0.123 4.048 4.170 0.002 0.000 0.248 221 I C 2.128 178.267 176.117 0.037 0.000 1.115 221 I CA 0.984 62.302 61.300 0.031 0.000 1.392 221 I CB -0.437 37.593 38.000 0.051 0.000 1.065 221 I HN 0.286 nan 8.210 nan 0.000 0.418 222 M N 0.533 120.146 119.600 0.022 0.000 2.117 222 M HA -0.230 4.251 4.480 0.002 0.000 0.262 222 M C 2.201 178.493 176.300 -0.014 0.000 1.065 222 M CA 1.779 57.102 55.300 0.039 0.000 1.114 222 M CB -0.739 31.890 32.600 0.047 0.000 1.361 222 M HN 0.147 nan 8.290 nan 0.000 0.408 223 K N 0.315 120.654 120.400 -0.101 0.000 2.057 223 K HA -0.147 4.174 4.320 0.002 0.000 0.207 223 K C 1.886 178.463 176.600 -0.038 0.000 1.049 223 K CA 1.812 58.035 56.287 -0.107 0.000 0.931 223 K CB -0.641 31.744 32.500 -0.193 0.000 0.714 223 K HN 0.502 nan 8.250 nan 0.000 0.440 224 I N 1.035 121.596 120.570 -0.016 0.000 2.226 224 I HA -0.269 3.902 4.170 0.002 0.000 0.245 224 I C 2.291 178.437 176.117 0.048 0.000 1.100 224 I CA 0.648 61.956 61.300 0.013 0.000 1.374 224 I CB -0.160 37.858 38.000 0.030 0.000 1.057 224 I HN 0.086 nan 8.210 nan 0.000 0.413 225 L N 0.878 122.152 121.223 0.085 0.000 2.376 225 L HA -0.143 4.198 4.340 0.002 0.000 0.219 225 L C 1.969 178.927 176.870 0.147 0.000 1.133 225 L CA 1.428 56.365 54.840 0.162 0.000 0.816 225 L CB -0.768 41.387 42.059 0.160 0.000 0.933 225 L HN 0.263 nan 8.230 nan 0.000 0.449 226 N N -0.688 118.048 118.700 0.060 0.000 2.290 226 N HA -0.135 4.606 4.740 0.002 0.000 0.179 226 N C 1.699 177.219 175.510 0.017 0.000 1.016 226 N CA 1.050 54.120 53.050 0.034 0.000 0.871 226 N CB 0.127 38.614 38.487 -0.000 0.000 0.987 226 N HN 0.324 nan 8.380 nan 0.000 0.431 227 E N 0.118 120.314 120.200 -0.006 0.000 2.038 227 E HA -0.121 4.230 4.350 0.002 0.000 0.195 227 E C 0.157 176.711 176.600 -0.077 0.000 1.000 227 E CA 1.030 57.408 56.400 -0.035 0.000 0.803 227 E CB -0.001 29.676 29.700 -0.038 0.000 0.750 227 E HN 0.380 nan 8.360 nan 0.000 0.448 228 K N 0.022 120.345 120.400 -0.130 0.000 2.168 228 K HA 0.190 4.511 4.320 0.002 0.000 0.258 228 K C -0.366 176.058 176.600 -0.293 0.000 1.010 228 K CA -0.222 55.838 56.287 -0.379 0.000 0.929 228 K CB 0.541 32.648 32.500 -0.653 0.000 0.998 228 K HN 0.039 nan 8.250 nan 0.000 0.479 229 Y N -0.283 119.997 120.300 -0.034 0.000 2.904 229 Y HA -0.435 4.116 4.550 0.002 0.000 0.466 229 Y C 0.685 176.555 175.900 -0.050 0.000 1.202 229 Y CA 1.075 59.146 58.100 -0.047 0.000 2.492 229 Y CB -0.775 37.646 38.460 -0.066 0.000 1.237 229 Y HN 0.773 nan 8.280 nan 0.000 0.633 230 D N -0.259 120.228 120.400 0.145 0.000 3.941 230 D HA 0.187 4.828 4.640 0.002 0.000 0.254 230 D C -0.860 175.438 176.300 -0.003 0.000 1.536 230 D CA 0.503 54.528 54.000 0.043 0.000 0.788 230 D CB -0.831 39.983 40.800 0.022 0.000 1.432 230 D HN 0.612 nan 8.370 nan 0.000 0.733 231 I N -1.372 119.180 120.570 -0.029 0.000 3.078 231 I HA 0.763 4.934 4.170 0.002 0.000 0.318 231 I C 0.525 176.579 176.117 -0.105 0.000 1.016 231 I CA -0.585 60.639 61.300 -0.127 0.000 1.130 231 I CB 1.562 39.388 38.000 -0.291 0.000 1.397 231 I HN 0.033 nan 8.210 nan 0.000 0.570 232 S N -0.166 115.454 115.700 -0.133 0.000 2.745 232 S HA 0.339 4.810 4.470 0.002 0.000 0.306 232 S C 0.563 175.129 174.600 -0.056 0.000 1.137 232 S CA -0.690 57.475 58.200 -0.058 0.000 0.900 232 S CB 1.626 64.811 63.200 -0.024 0.000 1.176 232 S HN 0.778 nan 8.310 nan 0.000 0.520 233 E N 0.471 120.708 120.200 0.062 0.000 2.160 233 E HA -0.149 4.202 4.350 0.002 0.000 0.195 233 E C 0.985 177.713 176.600 0.214 0.000 0.991 233 E CA 1.003 57.523 56.400 0.199 0.000 0.810 233 E CB -0.018 29.787 29.700 0.174 0.000 0.742 233 E HN 0.719 nan 8.360 nan 0.000 0.466 234 E N -0.560 119.687 120.200 0.079 0.000 4.068 234 E HA -0.109 4.242 4.350 0.002 0.000 0.355 234 E C 0.283 176.866 176.600 -0.029 0.000 1.511 234 E CA 0.377 56.812 56.400 0.059 0.000 1.957 234 E CB 0.423 30.137 29.700 0.024 0.000 1.345 234 E HN -0.060 nan 8.360 nan 0.000 0.796 235 D N -1.690 118.680 120.400 -0.049 0.000 3.031 235 D HA -0.271 4.370 4.640 0.002 0.000 0.180 235 D C 1.130 177.361 176.300 -0.115 0.000 1.571 235 D CA 1.977 55.900 54.000 -0.128 0.000 2.057 235 D CB -1.527 39.123 40.800 -0.250 0.000 1.356 235 D HN 0.426 nan 8.370 nan 0.000 0.442 236 F N 1.015 120.940 119.950 -0.041 0.000 2.202 236 F HA -0.169 4.359 4.527 0.002 0.000 0.301 236 F C 2.602 178.375 175.800 -0.045 0.000 1.082 236 F CA 1.114 59.084 58.000 -0.050 0.000 1.313 236 F CB -0.059 38.918 39.000 -0.038 0.000 1.024 236 F HN 0.004 nan 8.300 nan 0.000 0.495 237 V N -0.636 119.363 119.914 0.143 0.000 2.392 237 V HA -0.275 3.846 4.120 0.002 0.000 0.249 237 V C 1.626 177.736 176.094 0.027 0.000 1.059 237 V CA 2.038 64.378 62.300 0.066 0.000 1.051 237 V CB -0.846 31.001 31.823 0.041 0.000 0.658 237 V HN 0.436 nan 8.190 nan 0.000 0.455 238 S N -0.842 114.863 115.700 0.008 0.000 2.481 238 S HA 0.715 5.186 4.470 0.002 0.000 0.243 238 S C -0.009 174.575 174.600 -0.028 0.000 1.152 238 S CA 0.054 58.245 58.200 -0.016 0.000 1.168 238 S CB 0.390 63.574 63.200 -0.026 0.000 0.835 238 S HN 0.502 nan 8.310 nan 0.000 0.474 239 A N 0.835 123.653 122.820 -0.004 0.000 2.312 239 A HA 0.866 5.187 4.320 0.002 0.000 0.310 239 A C -0.444 177.132 177.584 -0.013 0.000 1.139 239 A CA -0.721 51.309 52.037 -0.012 0.000 0.886 239 A CB 1.016 20.045 19.000 0.048 0.000 1.350 239 A HN 0.356 nan 8.150 nan 0.000 0.479 240 E N 0.583 120.769 120.200 -0.024 0.000 2.593 240 E HA 0.451 4.802 4.350 0.002 0.000 0.232 240 E C -1.106 175.473 176.600 -0.035 0.000 1.026 240 E CA -0.616 55.760 56.400 -0.040 0.000 0.772 240 E CB -0.088 29.582 29.700 -0.049 0.000 1.310 240 E HN 0.532 nan 8.360 nan 0.000 0.413 241 L N 1.424 122.627 121.223 -0.034 0.000 2.653 241 L HA 0.260 4.601 4.340 0.002 0.000 0.288 241 L C -0.110 176.731 176.870 -0.048 0.000 1.243 241 L CA 0.706 55.523 54.840 -0.038 0.000 0.906 241 L CB 0.026 42.055 42.059 -0.051 0.000 1.154 241 L HN 0.296 nan 8.230 nan 0.000 0.498 242 E N 3.867 124.050 120.200 -0.028 0.000 2.640 242 E HA 0.379 4.730 4.350 0.002 0.000 0.360 242 E C -1.425 175.184 176.600 0.015 0.000 1.014 242 E CA -0.285 56.110 56.400 -0.009 0.000 0.757 242 E CB 1.269 30.983 29.700 0.023 0.000 1.565 242 E HN 0.555 nan 8.360 nan 0.000 0.381 243 I N 2.094 122.672 120.570 0.012 0.000 2.354 243 I HA 0.421 4.592 4.170 0.002 0.000 0.292 243 I C -0.178 175.981 176.117 0.071 0.000 0.989 243 I CA -0.818 60.511 61.300 0.048 0.000 1.188 243 I CB 1.757 39.797 38.000 0.067 0.000 1.342 243 I HN 0.107 nan 8.210 nan 0.000 0.457 244 V N 7.795 127.703 119.914 -0.010 0.000 3.049 244 V HA 0.543 4.664 4.120 0.002 0.000 0.309 244 V C -2.341 173.572 176.094 -0.301 0.000 1.148 244 V CA -1.740 60.400 62.300 -0.267 0.000 0.990 244 V CB 2.969 34.429 31.823 -0.604 0.000 1.039 244 V HN 0.545 nan 8.190 nan 0.000 0.430 245 P HA 0.171 nan 4.420 nan 0.000 0.266 245 P C -0.737 176.414 177.300 -0.249 0.000 1.195 245 P CA 0.198 63.054 63.100 -0.407 0.000 0.768 245 P CB 0.778 32.056 31.700 -0.703 0.000 0.838 246 A N 2.428 125.239 122.820 -0.015 0.000 2.302 246 A HA 0.742 5.063 4.320 0.002 0.000 0.285 246 A C 0.594 178.281 177.584 0.171 0.000 1.105 246 A CA 0.188 52.268 52.037 0.072 0.000 0.816 246 A CB -0.032 19.036 19.000 0.113 0.000 1.067 246 A HN 0.884 nan 8.150 nan 0.000 0.489 247 G N 0.603 109.497 108.800 0.156 0.000 2.640 247 G HA2 0.087 4.048 3.960 0.002 0.000 0.686 247 G HA3 0.087 4.048 3.960 0.002 0.000 0.686 247 G C -0.826 174.198 174.900 0.206 0.000 1.229 247 G CA -0.588 44.654 45.100 0.236 0.000 0.796 247 G HN 0.873 nan 8.290 nan 0.000 0.654 248 K N 0.744 121.237 120.400 0.155 0.000 2.126 248 K HA 0.691 5.012 4.320 0.002 0.000 0.257 248 K C 0.959 177.644 176.600 0.142 0.000 1.007 248 K CA 0.056 56.372 56.287 0.049 0.000 0.928 248 K CB 1.145 33.627 32.500 -0.029 0.000 1.013 248 K HN 1.192 nan 8.250 nan 0.000 0.473 249 A N 2.224 125.034 122.820 -0.017 0.000 2.406 249 A HA 0.196 4.517 4.320 0.002 0.000 0.243 249 A C -0.028 177.723 177.584 0.279 0.000 1.082 249 A CA 0.040 52.165 52.037 0.146 0.000 0.786 249 A CB 0.309 19.295 19.000 -0.023 0.000 1.029 249 A HN 0.603 nan 8.150 nan 0.000 0.495 250 R N 0.079 120.896 120.500 0.529 0.000 2.905 250 R HA 0.340 4.681 4.340 0.002 0.000 0.260 250 R C -1.500 175.076 176.300 0.460 0.000 1.086 250 R CA -0.931 55.529 56.100 0.601 0.000 0.978 250 R CB 0.854 31.324 30.300 0.283 0.000 1.215 250 R HN 0.755 nan 8.270 nan 0.000 0.480 251 D N 1.325 121.843 120.400 0.198 0.000 2.348 251 D HA 0.106 4.747 4.640 0.002 0.000 0.253 251 D C -0.822 175.546 176.300 0.112 0.000 1.161 251 D CA 0.417 54.457 54.000 0.066 0.000 0.876 251 D CB 0.479 41.242 40.800 -0.061 0.000 1.160 251 D HN 0.236 nan 8.370 nan 0.000 0.459 252 Y N 1.474 121.801 120.300 0.045 0.000 2.331 252 Y HA 0.448 4.999 4.550 0.002 0.000 0.338 252 Y C 0.480 176.378 175.900 -0.005 0.000 0.992 252 Y CA 0.215 58.325 58.100 0.016 0.000 1.121 252 Y CB 1.175 39.669 38.460 0.056 0.000 1.184 252 Y HN 0.607 nan 8.280 nan 0.000 0.469 253 G N 4.192 112.605 108.800 -0.645 0.000 2.697 253 G HA2 -0.241 3.720 3.960 0.002 0.000 0.686 253 G HA3 -0.241 3.720 3.960 0.002 0.000 0.686 253 G C -0.374 174.388 174.900 -0.230 0.000 1.179 253 G CA -0.544 44.317 45.100 -0.398 0.000 0.765 253 G HN 0.577 nan 8.290 nan 0.000 0.649 254 F N 0.849 120.701 119.950 -0.162 0.000 2.333 254 F HA 0.033 4.561 4.527 0.002 0.000 0.300 254 F C 2.363 178.101 175.800 -0.104 0.000 1.083 254 F CA 2.054 59.982 58.000 -0.121 0.000 1.395 254 F CB 0.138 39.077 39.000 -0.102 0.000 1.056 254 F HN 0.590 nan 8.300 nan 0.000 0.529 255 D N -1.476 118.972 120.400 0.080 0.000 2.424 255 D HA 0.054 4.695 4.640 0.002 0.000 0.220 255 D C 0.538 176.818 176.300 -0.034 0.000 1.150 255 D CA -0.226 53.768 54.000 -0.010 0.000 0.831 255 D CB -0.548 40.202 40.800 -0.082 0.000 0.981 255 D HN 0.102 nan 8.370 nan 0.000 0.500 256 R N 0.080 120.575 120.500 -0.009 0.000 3.610 256 R HA -0.200 4.141 4.340 0.002 0.000 0.274 256 R C 0.832 177.174 176.300 0.070 0.000 1.123 256 R CA 0.909 57.014 56.100 0.007 0.000 0.747 256 R CB -2.443 27.843 30.300 -0.022 0.000 1.149 256 R HN 0.478 nan 8.270 nan 0.000 0.471 257 S N -1.406 114.344 115.700 0.084 0.000 2.470 257 S HA 0.081 4.552 4.470 0.002 0.000 0.225 257 S C 0.890 175.704 174.600 0.358 0.000 1.006 257 S CA 0.211 58.532 58.200 0.201 0.000 0.934 257 S CB 0.313 63.518 63.200 0.008 0.000 0.778 257 S HN 0.274 nan 8.310 nan 0.000 0.517 258 M N 0.780 120.555 119.600 0.292 0.000 2.821 258 M HA 0.623 5.104 4.480 0.002 0.000 0.304 258 M C -1.436 175.040 176.300 0.293 0.000 1.233 258 M CA -0.798 54.688 55.300 0.311 0.000 0.851 258 M CB 2.422 35.221 32.600 0.331 0.000 1.723 258 M HN -0.138 nan 8.290 nan 0.000 0.493 259 V N 1.226 121.298 119.914 0.263 0.000 2.577 259 V HA 0.517 4.638 4.120 0.002 0.000 0.303 259 V C -0.976 175.261 176.094 0.239 0.000 1.042 259 V CA -0.607 61.862 62.300 0.282 0.000 0.872 259 V CB 1.778 33.771 31.823 0.284 0.000 0.998 259 V HN 0.884 nan 8.190 nan 0.000 0.423 260 M N 4.096 123.879 119.600 0.305 0.000 2.205 260 M HA 0.813 5.294 4.480 0.002 0.000 0.344 260 M C -0.008 176.551 176.300 0.432 0.000 1.085 260 M CA 0.112 55.582 55.300 0.283 0.000 1.001 260 M CB 1.356 34.128 32.600 0.287 0.000 1.626 260 M HN 0.918 nan 8.290 nan 0.000 0.442 261 G N 2.894 111.915 108.800 0.369 0.000 2.547 261 G HA2 0.265 4.226 3.960 0.002 0.000 0.291 261 G HA3 0.265 4.226 3.960 0.002 0.000 0.291 261 G C -2.637 172.234 174.900 -0.049 0.000 1.471 261 G CA -0.719 44.515 45.100 0.223 0.000 0.798 261 G HN 0.710 nan 8.290 nan 0.000 0.504 262 Y N 0.503 120.550 120.300 -0.422 0.000 2.301 262 Y HA 0.456 5.006 4.550 0.001 0.000 0.328 262 Y C 1.406 177.183 175.900 -0.204 0.000 1.242 262 Y CA 1.407 59.261 58.100 -0.410 0.000 1.323 262 Y CB 1.553 39.669 38.460 -0.573 0.000 1.266 262 Y HN 1.905 nan 8.280 nan 0.000 0.527 263 G N 3.258 111.379 108.800 -1.132 0.000 2.234 263 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 263 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 263 G C 1.111 175.810 174.900 -0.335 0.000 0.987 263 G CA 0.598 45.228 45.100 -0.784 0.000 0.625 263 G HN 0.650 nan 8.290 nan 0.000 0.532 264 Q N 0.456 120.122 119.800 -0.224 0.000 2.250 264 Q HA -0.202 4.139 4.340 0.002 0.000 0.215 264 Q C 1.081 177.029 176.000 -0.086 0.000 1.002 264 Q CA 1.541 57.282 55.803 -0.103 0.000 0.910 264 Q CB -0.425 28.284 28.738 -0.048 0.000 0.939 264 Q HN 0.737 nan 8.270 nan 0.000 0.416 265 D N 0.979 121.330 120.400 -0.081 0.000 2.455 265 D HA -0.090 4.551 4.640 0.002 0.000 0.265 265 D C 0.384 176.631 176.300 -0.090 0.000 1.284 265 D CA 0.825 54.818 54.000 -0.012 0.000 0.944 265 D CB 0.212 41.084 40.800 0.120 0.000 1.121 265 D HN 0.191 nan 8.370 nan 0.000 0.525 266 D N 2.341 122.667 120.400 -0.124 0.000 2.463 266 D HA -0.318 4.323 4.640 0.002 0.000 0.165 266 D C 1.443 177.609 176.300 -0.223 0.000 1.471 266 D CA 1.926 55.769 54.000 -0.262 0.000 1.333 266 D CB -0.740 39.609 40.800 -0.752 0.000 1.227 266 D HN 0.566 nan 8.370 nan 0.000 0.427 267 R N 0.463 120.850 120.500 -0.188 0.000 2.193 267 R HA -0.011 4.330 4.340 0.002 0.000 0.229 267 R C 2.561 178.847 176.300 -0.023 0.000 1.110 267 R CA 1.437 57.467 56.100 -0.116 0.000 0.988 267 R CB -0.325 29.900 30.300 -0.126 0.000 0.871 267 R HN 0.593 nan 8.270 nan 0.000 0.458 268 I N -0.539 120.021 120.570 -0.016 0.000 2.353 268 I HA -0.279 3.892 4.170 0.002 0.000 0.248 268 I C 1.614 177.799 176.117 0.113 0.000 1.119 268 I CA 1.032 62.366 61.300 0.056 0.000 1.417 268 I CB 0.034 38.053 38.000 0.032 0.000 1.078 268 I HN 0.317 nan 8.210 nan 0.000 0.421 269 C N 0.982 120.321 119.300 0.064 0.000 2.466 269 C HA 0.024 4.485 4.460 0.002 0.000 0.278 269 C C 3.060 178.146 174.990 0.161 0.000 1.288 269 C CA 0.804 59.904 59.018 0.137 0.000 1.722 269 C CB -1.244 26.548 27.740 0.088 0.000 2.017 269 C HN 0.662 nan 8.230 nan 0.000 0.488 270 A N -1.002 121.852 122.820 0.057 0.000 2.024 270 A HA -0.217 4.104 4.320 0.002 0.000 0.220 270 A C 1.908 179.564 177.584 0.120 0.000 1.164 270 A CA 1.680 53.740 52.037 0.038 0.000 0.643 270 A CB -0.705 18.273 19.000 -0.037 0.000 0.806 270 A HN 0.696 nan 8.150 nan 0.000 0.451 271 Y N 1.209 121.544 120.300 0.057 0.000 2.177 271 Y HA -0.130 4.420 4.550 0.002 0.000 0.291 271 Y C 2.989 179.022 175.900 0.221 0.000 1.117 271 Y CA 2.313 60.479 58.100 0.110 0.000 1.114 271 Y CB -0.724 37.774 38.460 0.063 0.000 1.017 271 Y HN 0.422 nan 8.280 nan 0.000 0.505 272 T N -1.620 113.067 114.554 0.223 0.000 2.699 272 T HA -0.252 4.099 4.350 0.002 0.000 0.268 272 T C 2.107 176.946 174.700 0.233 0.000 1.036 272 T CA 1.978 64.169 62.100 0.151 0.000 1.147 272 T CB -1.279 67.635 68.868 0.077 0.000 0.862 272 T HN 0.464 nan 8.240 nan 0.000 0.446 273 S N 1.073 116.996 115.700 0.371 0.000 2.399 273 S HA -0.087 4.384 4.470 0.002 0.000 0.231 273 S C 1.716 176.386 174.600 0.117 0.000 1.022 273 S CA 0.889 59.236 58.200 0.245 0.000 0.983 273 S CB -1.031 62.154 63.200 -0.025 0.000 0.803 273 S HN 0.512 nan 8.310 nan 0.000 0.480 274 F N 2.723 122.612 119.950 -0.101 0.000 2.039 274 F HA 0.037 4.565 4.527 0.002 0.000 0.294 274 F C 2.463 178.157 175.800 -0.176 0.000 1.130 274 F CA 1.782 59.676 58.000 -0.176 0.000 1.189 274 F CB -0.669 38.165 39.000 -0.276 0.000 0.983 274 F HN 0.150 nan 8.300 nan 0.000 0.471 275 E N 0.444 120.490 120.200 -0.256 0.000 2.070 275 E HA -0.291 4.060 4.350 0.002 0.000 0.197 275 E C 2.337 178.839 176.600 -0.163 0.000 1.004 275 E CA 1.253 57.484 56.400 -0.281 0.000 0.805 275 E CB -0.619 28.985 29.700 -0.161 0.000 0.744 275 E HN 0.516 nan 8.360 nan 0.000 0.451 276 A N 1.425 124.218 122.820 -0.044 0.000 1.873 276 A HA -0.266 4.055 4.320 0.002 0.000 0.218 276 A C 2.184 179.758 177.584 -0.017 0.000 1.193 276 A CA 2.197 54.249 52.037 0.024 0.000 0.629 276 A CB -0.581 18.511 19.000 0.153 0.000 0.826 276 A HN 0.265 nan 8.150 nan 0.000 0.447 277 M N -0.458 119.112 119.600 -0.050 0.000 2.159 277 M HA -0.046 4.435 4.480 0.002 0.000 0.263 277 M C 1.913 178.152 176.300 -0.101 0.000 1.063 277 M CA 1.763 57.029 55.300 -0.056 0.000 1.110 277 M CB -0.594 31.970 32.600 -0.059 0.000 1.374 277 M HN 0.449 nan 8.290 nan 0.000 0.411 278 L N 0.423 121.478 121.223 -0.281 0.000 1.976 278 L HA -0.168 4.173 4.340 0.002 0.000 0.209 278 L C 1.730 178.549 176.870 -0.086 0.000 1.071 278 L CA 1.997 56.668 54.840 -0.281 0.000 0.746 278 L CB -0.636 41.050 42.059 -0.622 0.000 0.890 278 L HN 0.575 nan 8.230 nan 0.000 0.432 279 E N -0.342 119.808 120.200 -0.082 0.000 2.301 279 E HA -0.059 4.292 4.350 0.002 0.000 0.195 279 E C 0.230 176.832 176.600 0.004 0.000 1.171 279 E CA -0.188 56.201 56.400 -0.017 0.000 1.142 279 E CB -0.107 29.591 29.700 -0.003 0.000 1.218 279 E HN 0.248 nan 8.360 nan 0.000 0.448 280 M N 3.276 122.881 119.600 0.008 0.000 2.080 280 M HA 0.196 4.677 4.480 0.002 0.000 0.350 280 M C -0.746 175.565 176.300 0.018 0.000 1.143 280 M CA -0.275 55.036 55.300 0.018 0.000 1.064 280 M CB 0.828 33.443 32.600 0.025 0.000 1.429 280 M HN 0.153 nan 8.290 nan 0.000 0.418 281 K N 2.919 123.325 120.400 0.011 0.000 2.208 281 K HA 0.418 4.739 4.320 0.002 0.000 0.247 281 K C -0.032 176.566 176.600 -0.002 0.000 0.953 281 K CA -0.789 55.500 56.287 0.003 0.000 0.837 281 K CB 1.282 33.785 32.500 0.005 0.000 1.131 281 K HN 0.639 nan 8.250 nan 0.000 0.431 282 N N 0.390 119.084 118.700 -0.009 0.000 2.522 282 N HA -0.191 4.550 4.740 0.002 0.000 0.281 282 N C -1.698 173.801 175.510 -0.018 0.000 1.267 282 N CA 0.742 53.783 53.050 -0.014 0.000 0.675 282 N CB -0.694 37.787 38.487 -0.010 0.000 0.890 282 N HN 0.853 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 0.413 4.734 4.320 0.002 0.000 0.319 283 A C 1.129 178.686 177.584 -0.045 0.000 1.206 283 A CA -0.570 51.448 52.037 -0.032 0.000 0.835 283 A CB 1.234 20.218 19.000 -0.026 0.000 1.164 283 A HN 0.529 nan 8.150 nan 0.000 0.505 284 K N 1.254 121.621 120.400 -0.056 0.000 2.044 284 K HA 0.057 4.378 4.320 0.002 0.000 0.204 284 K C 0.339 176.888 176.600 -0.086 0.000 1.045 284 K CA 1.217 57.466 56.287 -0.064 0.000 0.951 284 K CB -0.001 32.461 32.500 -0.064 0.000 0.738 284 K HN 0.685 nan 8.250 nan 0.000 0.443 285 K N 1.389 121.726 120.400 -0.105 0.000 2.323 285 K HA 0.168 4.489 4.320 0.002 0.000 0.259 285 K C -1.178 175.337 176.600 -0.142 0.000 0.947 285 K CA -0.224 55.976 56.287 -0.145 0.000 0.819 285 K CB 1.408 33.811 32.500 -0.161 0.000 1.109 285 K HN -0.115 nan 8.250 nan 0.000 0.429 286 T N 3.367 117.812 114.554 -0.181 0.000 2.800 286 T HA -0.047 4.304 4.350 0.002 0.000 0.283 286 T C 0.325 174.992 174.700 -0.055 0.000 0.999 286 T CA -0.057 61.965 62.100 -0.129 0.000 1.176 286 T CB -1.007 67.739 68.868 -0.203 0.000 0.973 286 T HN 0.653 nan 8.240 nan 0.000 0.519 287 C N 4.370 123.692 119.300 0.036 0.000 2.493 287 C HA 0.919 5.380 4.460 0.002 0.000 0.326 287 C C -0.127 174.909 174.990 0.076 0.000 1.200 287 C CA -1.440 57.622 59.018 0.073 0.000 1.739 287 C CB 0.008 27.761 27.740 0.022 0.000 2.300 287 C HN 0.967 nan 8.230 nan 0.000 0.500 288 I N -0.588 120.002 120.570 0.033 0.000 2.769 288 I HA 0.692 4.863 4.170 0.002 0.000 0.298 288 I C -0.607 175.457 176.117 -0.087 0.000 1.128 288 I CA -0.382 60.835 61.300 -0.139 0.000 1.031 288 I CB 2.276 39.974 38.000 -0.503 0.000 1.235 288 I HN 0.623 nan 8.210 nan 0.000 0.423 289 T N 6.112 120.611 114.554 -0.091 0.000 2.779 289 T HA 0.656 5.007 4.350 0.002 0.000 0.280 289 T C -0.235 174.448 174.700 -0.030 0.000 0.987 289 T CA -0.289 61.785 62.100 -0.044 0.000 0.966 289 T CB 1.122 69.988 68.868 -0.004 0.000 0.933 289 T HN 0.391 nan 8.240 nan 0.000 0.442 290 I N 3.847 124.399 120.570 -0.029 0.000 2.441 290 I HA 0.527 4.698 4.170 0.002 0.000 0.295 290 I C -0.688 175.421 176.117 -0.013 0.000 0.994 290 I CA -0.964 60.335 61.300 -0.002 0.000 1.144 290 I CB 1.740 39.722 38.000 -0.029 0.000 1.314 290 I HN 0.331 nan 8.210 nan 0.000 0.445 291 L N 7.084 128.313 121.223 0.010 0.000 2.529 291 L HA 0.477 4.818 4.340 0.002 0.000 0.260 291 L C -0.327 176.554 176.870 0.018 0.000 0.997 291 L CA -0.611 54.229 54.840 -0.000 0.000 0.885 291 L CB 1.436 43.486 42.059 -0.016 0.000 1.185 291 L HN 0.442 nan 8.230 nan 0.000 0.442 292 V N -1.602 118.329 119.914 0.028 0.000 3.284 292 V HA 0.750 4.871 4.120 0.002 0.000 0.309 292 V C -0.636 175.498 176.094 0.067 0.000 1.190 292 V CA -0.489 61.835 62.300 0.040 0.000 1.038 292 V CB 2.177 34.016 31.823 0.026 0.000 1.198 292 V HN 0.682 nan 8.190 nan 0.000 0.465 293 D N -1.470 118.963 120.400 0.056 0.000 2.784 293 D HA 0.341 4.982 4.640 0.002 0.000 0.256 293 D C -0.145 176.183 176.300 0.046 0.000 1.129 293 D CA -0.442 53.602 54.000 0.075 0.000 1.102 293 D CB 1.172 42.008 40.800 0.059 0.000 1.330 293 D HN 0.488 nan 8.370 nan 0.000 0.626 294 K N -0.691 119.758 120.400 0.080 0.000 3.426 294 K HA -0.204 4.117 4.320 0.002 0.000 0.315 294 K C 1.125 177.705 176.600 -0.033 0.000 1.293 294 K CA 1.269 57.604 56.287 0.081 0.000 0.955 294 K CB -1.438 31.090 32.500 0.047 0.000 1.238 294 K HN 0.702 nan 8.250 nan 0.000 0.441 295 E N 1.667 121.791 120.200 -0.127 0.000 2.031 295 E HA -0.169 4.182 4.350 0.002 0.000 0.193 295 E C 1.102 177.523 176.600 -0.299 0.000 0.994 295 E CA 1.230 57.475 56.400 -0.259 0.000 0.800 295 E CB 0.190 29.588 29.700 -0.503 0.000 0.752 295 E HN 0.341 nan 8.360 nan 0.000 0.447 296 E N 0.297 120.266 120.200 -0.386 0.000 2.401 296 E HA -0.088 4.263 4.350 0.002 0.000 0.199 296 E C 1.631 177.999 176.600 -0.386 0.000 1.023 296 E CA 0.328 56.503 56.400 -0.375 0.000 0.859 296 E CB 0.190 29.619 29.700 -0.452 0.000 0.780 296 E HN 0.117 nan 8.360 nan 0.000 0.523 297 V N -1.036 118.692 119.914 -0.309 0.000 3.528 297 V HA 0.254 4.375 4.120 0.002 0.000 0.294 297 V C 1.100 177.127 176.094 -0.112 0.000 1.404 297 V CA 0.978 63.131 62.300 -0.245 0.000 1.065 297 V CB 0.711 32.469 31.823 -0.108 0.000 0.904 297 V HN 0.375 nan 8.190 nan 0.000 0.435 298 G N -0.668 108.075 108.800 -0.095 0.000 2.551 298 G HA2 -0.175 3.786 3.960 0.002 0.000 0.186 298 G HA3 -0.175 3.786 3.960 0.002 0.000 0.186 298 G C 0.438 175.315 174.900 -0.038 0.000 1.002 298 G CA 0.202 45.272 45.100 -0.050 0.000 0.723 298 G HN 0.902 nan 8.290 nan 0.000 0.481 299 S N -0.650 115.019 115.700 -0.051 0.000 3.672 299 S HA -0.221 4.250 4.470 0.002 0.000 0.319 299 S C 0.801 175.381 174.600 -0.035 0.000 1.151 299 S CA 1.142 59.311 58.200 -0.052 0.000 0.911 299 S CB -2.362 60.789 63.200 -0.082 0.000 0.939 299 S HN 2.088 nan 8.310 nan 0.000 0.524 300 I N 0.121 120.681 120.570 -0.018 0.000 3.494 300 I HA 0.624 4.795 4.170 0.002 0.000 0.266 300 I C 1.504 177.616 176.117 -0.009 0.000 1.264 300 I CA 0.169 61.462 61.300 -0.011 0.000 1.230 300 I CB -0.518 37.478 38.000 -0.006 0.000 1.420 300 I HN 0.197 nan 8.210 nan 0.000 0.675 301 G N 0.006 108.803 108.800 -0.005 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 0.742 175.646 174.900 0.008 0.000 1.337 301 G CA 0.796 45.897 45.100 0.002 0.000 1.030 301 G HN 1.921 nan 8.290 nan 0.000 0.534 302 A N -2.631 120.199 122.820 0.017 0.000 1.470 302 A HA -0.231 4.090 4.320 0.002 0.000 0.224 302 A C 1.510 179.110 177.584 0.026 0.000 0.453 302 A CA 2.797 54.846 52.037 0.019 0.000 1.102 302 A CB -2.013 16.991 19.000 0.007 0.000 1.462 302 A HN 2.187 nan 8.150 nan 0.000 0.719 303 T N -3.751 110.816 114.554 0.021 0.000 3.672 303 T HA 0.609 4.960 4.350 0.002 0.000 0.296 303 T C 0.824 175.537 174.700 0.023 0.000 0.979 303 T CA 0.872 62.988 62.100 0.027 0.000 1.013 303 T CB 0.285 69.165 68.868 0.019 0.000 1.184 303 T HN 1.996 nan 8.240 nan 0.000 0.477 304 G N 1.166 109.974 108.800 0.013 0.000 2.917 304 G HA2 0.257 4.218 3.960 0.002 0.000 0.202 304 G HA3 0.257 4.218 3.960 0.002 0.000 0.202 304 G C 0.729 175.610 174.900 -0.030 0.000 1.302 304 G CA 0.067 45.162 45.100 -0.008 0.000 0.685 304 G HN 0.360 nan 8.290 nan 0.000 0.914 305 M N 2.010 121.589 119.600 -0.033 0.000 2.371 305 M HA 0.274 4.755 4.480 0.002 0.000 0.246 305 M C 0.831 177.124 176.300 -0.012 0.000 1.103 305 M CA -0.024 55.242 55.300 -0.056 0.000 1.010 305 M CB 0.160 32.718 32.600 -0.070 0.000 1.457 305 M HN 0.330 nan 8.290 nan 0.000 0.486 306 Q N 0.084 119.899 119.800 0.024 0.000 2.839 306 Q HA 0.018 4.359 4.340 0.002 0.000 0.229 306 Q C 0.584 176.656 176.000 0.120 0.000 1.140 306 Q CA 0.624 56.464 55.803 0.062 0.000 1.077 306 Q CB -0.381 28.400 28.738 0.072 0.000 1.335 306 Q HN 0.113 nan 8.270 nan 0.000 0.610 307 S N -0.907 114.889 115.700 0.159 0.000 2.556 307 S HA 0.012 4.483 4.470 0.002 0.000 0.216 307 S C 1.145 175.919 174.600 0.291 0.000 0.970 307 S CA -0.159 58.205 58.200 0.274 0.000 0.912 307 S CB 0.029 63.398 63.200 0.282 0.000 0.790 307 S HN 0.526 nan 8.310 nan 0.000 0.504 308 K N 1.616 122.144 120.400 0.212 0.000 2.144 308 K HA -0.200 4.121 4.320 0.002 0.000 0.209 308 K C 1.528 178.271 176.600 0.239 0.000 1.047 308 K CA 1.526 57.925 56.287 0.187 0.000 0.927 308 K CB -0.389 32.205 32.500 0.157 0.000 0.716 308 K HN 0.498 nan 8.250 nan 0.000 0.454 309 F N -0.021 120.015 119.950 0.144 0.000 2.179 309 F HA -0.054 4.474 4.527 0.002 0.000 0.292 309 F C 2.057 177.953 175.800 0.161 0.000 1.089 309 F CA 0.675 58.758 58.000 0.138 0.000 1.295 309 F CB -0.614 38.447 39.000 0.101 0.000 1.041 309 F HN -0.016 nan 8.300 nan 0.000 0.487 310 F N 2.537 122.638 119.950 0.253 0.000 2.000 310 F HA -0.202 4.326 4.527 0.002 0.000 0.296 310 F C 1.813 177.580 175.800 -0.055 0.000 1.159 310 F CA 1.973 60.027 58.000 0.090 0.000 1.183 310 F CB -1.233 37.917 39.000 0.249 0.000 0.959 310 F HN 0.232 nan 8.300 nan 0.000 0.490 311 E N 0.274 120.491 120.200 0.027 0.000 2.860 311 E HA 0.028 4.379 4.350 0.002 0.000 0.318 311 E C 0.449 176.994 176.600 -0.091 0.000 1.481 311 E CA 0.305 56.635 56.400 -0.118 0.000 1.613 311 E CB -0.763 28.953 29.700 0.026 0.000 1.279 311 E HN 0.506 nan 8.360 nan 0.000 0.489 312 N N 0.480 119.079 118.700 -0.168 0.000 2.223 312 N HA -0.075 4.666 4.740 0.002 0.000 0.309 312 N C 0.859 176.247 175.510 -0.203 0.000 0.844 312 N CA 0.656 53.628 53.050 -0.130 0.000 0.672 312 N CB 0.012 38.491 38.487 -0.015 0.000 2.157 312 N HN 0.178 nan 8.380 nan 0.000 0.984 313 T N 0.973 115.357 114.554 -0.284 0.000 2.915 313 T HA 0.012 4.363 4.350 0.002 0.000 0.269 313 T C 1.886 176.463 174.700 -0.204 0.000 1.071 313 T CA 1.354 63.313 62.100 -0.234 0.000 1.132 313 T CB 0.159 68.700 68.868 -0.546 0.000 0.878 313 T HN 0.030 nan 8.240 nan 0.000 0.479 314 V N 1.626 121.376 119.914 -0.272 0.000 2.302 314 V HA -0.021 4.100 4.120 0.002 0.000 0.243 314 V C 2.910 178.897 176.094 -0.178 0.000 1.036 314 V CA 1.407 63.571 62.300 -0.226 0.000 1.020 314 V CB -1.245 30.395 31.823 -0.305 0.000 0.657 314 V HN 0.471 nan 8.190 nan 0.000 0.453 315 A N -0.561 122.150 122.820 -0.182 0.000 2.084 315 A HA -0.315 4.006 4.320 0.002 0.000 0.221 315 A C 2.094 179.570 177.584 -0.180 0.000 1.161 315 A CA 2.149 54.094 52.037 -0.153 0.000 0.653 315 A CB -0.511 18.409 19.000 -0.133 0.000 0.802 315 A HN 0.639 nan 8.150 nan 0.000 0.457 316 D N -0.869 119.390 120.400 -0.235 0.000 2.323 316 D HA 0.048 4.689 4.640 0.002 0.000 0.218 316 D C 1.787 177.983 176.300 -0.173 0.000 0.973 316 D CA 0.346 54.168 54.000 -0.296 0.000 0.890 316 D CB 0.058 40.498 40.800 -0.599 0.000 1.011 316 D HN 0.444 nan 8.370 nan 0.000 0.499 317 I N 1.256 121.760 120.570 -0.109 0.000 2.454 317 I HA -0.210 3.961 4.170 0.002 0.000 0.254 317 I C 2.572 178.654 176.117 -0.058 0.000 1.156 317 I CA 0.404 61.679 61.300 -0.040 0.000 1.433 317 I CB -0.118 37.879 38.000 -0.006 0.000 1.082 317 I HN 0.114 nan 8.210 nan 0.000 0.432 318 M N 0.027 119.576 119.600 -0.084 0.000 2.149 318 M HA -0.148 4.333 4.480 0.002 0.000 0.261 318 M C 1.217 177.476 176.300 -0.068 0.000 1.064 318 M CA 1.491 56.747 55.300 -0.074 0.000 1.102 318 M CB 0.122 32.673 32.600 -0.082 0.000 1.369 318 M HN 0.079 nan 8.290 nan 0.000 0.408 326 E N -0.048 120.132 120.200 -0.034 0.000 2.872 326 E HA 0.199 4.550 4.350 0.002 0.000 0.221 326 E C 0.271 176.851 176.600 -0.034 0.000 1.119 326 E CA -0.484 55.894 56.400 -0.037 0.000 1.048 326 E CB 0.477 30.156 29.700 -0.035 0.000 2.574 326 E HN -0.075 nan 8.360 nan 0.000 0.568 327 L N 3.213 124.419 121.223 -0.028 0.000 2.685 327 L HA -0.187 4.154 4.340 0.002 0.000 0.305 327 L C 1.571 178.434 176.870 -0.012 0.000 1.258 327 L CA 0.781 55.609 54.840 -0.020 0.000 0.876 327 L CB -0.010 42.039 42.059 -0.016 0.000 1.124 327 L HN 0.494 nan 8.230 nan 0.000 0.507 328 K N 3.181 123.579 120.400 -0.004 0.000 2.037 328 K HA -0.325 3.996 4.320 0.002 0.000 0.229 328 K C 1.667 178.286 176.600 0.032 0.000 1.040 328 K CA 2.816 59.111 56.287 0.014 0.000 0.981 328 K CB -0.607 31.919 32.500 0.043 0.000 0.749 328 K HN 0.752 nan 8.250 nan 0.000 0.451 329 L N -4.151 117.094 121.223 0.037 0.000 4.252 329 L HA -0.434 3.907 4.340 0.002 0.000 0.370 329 L C 0.891 177.813 176.870 0.087 0.000 0.743 329 L CA 3.280 58.152 54.840 0.054 0.000 2.767 329 L CB -1.041 41.055 42.059 0.062 0.000 0.809 329 L HN 0.356 nan 8.230 nan 0.000 0.696 330 R N -1.460 119.101 120.500 0.103 0.000 1.384 330 R HA -0.320 4.021 4.340 0.002 0.000 0.053 330 R C 1.626 178.032 176.300 0.175 0.000 0.951 330 R CA 2.434 58.617 56.100 0.139 0.000 1.970 330 R CB -2.160 28.212 30.300 0.119 0.000 0.294 330 R HN 0.641 nan 8.270 nan 0.000 0.723 331 K N 1.036 121.542 120.400 0.176 0.000 2.184 331 K HA -0.167 4.154 4.320 0.002 0.000 0.210 331 K C 2.045 178.803 176.600 0.263 0.000 1.048 331 K CA 2.418 58.848 56.287 0.238 0.000 0.931 331 K CB -0.716 31.933 32.500 0.247 0.000 0.718 331 K HN 0.574 nan 8.250 nan 0.000 0.465 332 A N 0.540 123.510 122.820 0.250 0.000 1.881 332 A HA -0.259 4.062 4.320 0.002 0.000 0.219 332 A C 2.184 179.980 177.584 0.352 0.000 1.215 332 A CA 2.225 54.455 52.037 0.321 0.000 0.648 332 A CB -0.840 18.357 19.000 0.328 0.000 0.832 332 A HN 0.267 nan 8.150 nan 0.000 0.455 333 L N -3.089 118.241 121.223 0.180 0.000 2.068 333 L HA -0.098 4.243 4.340 0.002 0.000 0.204 333 L C 2.571 179.545 176.870 0.174 0.000 1.076 333 L CA 1.438 56.318 54.840 0.066 0.000 0.753 333 L CB -0.740 41.208 42.059 -0.185 0.000 0.910 333 L HN 0.531 nan 8.230 nan 0.000 0.439 334 Y N 1.495 121.865 120.300 0.117 0.000 2.241 334 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 334 Y C 1.930 177.881 175.900 0.086 0.000 1.166 334 Y CA 1.536 59.706 58.100 0.117 0.000 1.203 334 Y CB -0.197 38.331 38.460 0.114 0.000 0.977 334 Y HN 0.230 nan 8.280 nan 0.000 0.529 335 N N 0.305 119.082 118.700 0.128 0.000 2.322 335 N HA 0.069 4.810 4.740 0.002 0.000 0.216 335 N C -0.406 175.115 175.510 0.019 0.000 1.144 335 N CA 0.302 53.364 53.050 0.020 0.000 0.830 335 N CB 0.249 38.774 38.487 0.064 0.000 1.034 335 N HN 0.101 nan 8.380 nan 0.000 0.484 336 S N 0.345 116.075 115.700 0.049 0.000 2.713 336 S HA 0.378 4.849 4.470 0.002 0.000 0.283 336 S C 0.109 174.711 174.600 0.002 0.000 1.161 336 S CA -0.624 57.635 58.200 0.098 0.000 0.999 336 S CB 1.842 65.167 63.200 0.208 0.000 1.039 336 S HN 0.124 nan 8.310 nan 0.000 0.548 337 E N 0.947 121.184 120.200 0.062 0.000 2.218 337 E HA 0.438 4.789 4.350 0.002 0.000 0.263 337 E C -0.931 175.822 176.600 0.255 0.000 0.879 337 E CA -0.237 56.217 56.400 0.089 0.000 0.762 337 E CB 2.071 31.929 29.700 0.265 0.000 1.166 337 E HN 0.457 nan 8.360 nan 0.000 0.415 338 M N 3.103 122.797 119.600 0.157 0.000 2.724 338 M HA 0.460 4.941 4.480 0.002 0.000 0.310 338 M C -1.475 174.883 176.300 0.096 0.000 1.217 338 M CA -0.899 54.487 55.300 0.143 0.000 0.894 338 M CB 1.235 33.835 32.600 0.000 0.000 1.719 338 M HN 0.460 nan 8.290 nan 0.000 0.479 339 L N 2.266 123.451 121.223 -0.065 0.000 2.625 339 L HA 0.326 4.667 4.340 0.002 0.000 0.255 339 L C -0.548 176.182 176.870 -0.234 0.000 1.493 339 L CA 0.188 54.881 54.840 -0.245 0.000 0.796 339 L CB 0.842 42.565 42.059 -0.559 0.000 1.064 339 L HN 0.751 nan 8.230 nan 0.000 0.516 340 S N 0.724 116.336 115.700 -0.147 0.000 2.589 340 S HA 0.242 4.713 4.470 0.002 0.000 0.306 340 S C 0.517 175.039 174.600 -0.129 0.000 1.221 340 S CA 0.065 58.185 58.200 -0.133 0.000 1.159 340 S CB -0.218 62.922 63.200 -0.100 0.000 0.990 340 S HN 0.595 nan 8.310 nan 0.000 0.514 341 S N 3.732 119.352 115.700 -0.134 0.000 2.638 341 S HA 0.768 5.239 4.470 0.002 0.000 0.298 341 S C -0.946 173.630 174.600 -0.039 0.000 1.111 341 S CA -0.801 57.351 58.200 -0.081 0.000 1.027 341 S CB 1.812 65.012 63.200 -0.000 0.000 1.064 341 S HN 0.703 nan 8.310 nan 0.000 0.525 342 D N 0.078 120.465 120.400 -0.022 0.000 2.745 342 D HA 0.266 4.907 4.640 0.002 0.000 0.221 342 D C -0.353 175.944 176.300 -0.004 0.000 1.237 342 D CA -0.528 53.472 54.000 0.001 0.000 0.781 342 D CB 1.859 42.700 40.800 0.068 0.000 1.575 342 D HN 0.719 nan 8.370 nan 0.000 0.482 343 V N 0.803 120.716 119.914 -0.001 0.000 3.032 343 V HA 0.556 4.677 4.120 0.002 0.000 0.307 343 V C 0.288 176.373 176.094 -0.015 0.000 1.097 343 V CA 0.010 62.306 62.300 -0.008 0.000 1.191 343 V CB 0.580 32.399 31.823 -0.006 0.000 0.964 343 V HN 0.458 nan 8.190 nan 0.000 0.494 344 S N 1.728 117.415 115.700 -0.022 0.000 2.677 344 S HA 0.838 5.309 4.470 0.002 0.000 0.304 344 S C 0.021 174.598 174.600 -0.039 0.000 1.108 344 S CA -0.204 57.978 58.200 -0.030 0.000 0.944 344 S CB 1.735 64.922 63.200 -0.021 0.000 1.127 344 S HN 1.489 nan 8.310 nan 0.000 0.511 345 A N 1.104 123.894 122.820 -0.051 0.000 2.347 345 A HA 0.670 4.991 4.320 0.002 0.000 0.287 345 A C 0.301 177.852 177.584 -0.055 0.000 1.199 345 A CA -0.481 51.518 52.037 -0.063 0.000 0.851 345 A CB -0.429 18.523 19.000 -0.079 0.000 1.118 345 A HN 0.967 nan 8.150 nan 0.000 0.525 346 A N 2.433 125.222 122.820 -0.052 0.000 2.340 346 A HA 0.542 4.863 4.320 0.002 0.000 0.268 346 A C -0.078 177.455 177.584 -0.084 0.000 1.100 346 A CA -0.487 51.520 52.037 -0.051 0.000 0.803 346 A CB -0.012 18.984 19.000 -0.007 0.000 1.043 346 A HN 1.081 nan 8.150 nan 0.000 0.488 347 F N 2.303 122.054 119.950 -0.333 0.000 2.590 347 F HA 0.094 4.622 4.527 0.002 0.000 0.389 347 F C 0.358 176.071 175.800 -0.145 0.000 1.049 347 F CA 0.526 58.321 58.000 -0.341 0.000 1.199 347 F CB 0.345 38.882 39.000 -0.771 0.000 1.058 347 F HN 0.573 nan 8.300 nan 0.000 0.556 348 D N 9.116 129.143 120.400 -0.622 0.000 2.280 348 D HA 0.207 4.848 4.640 0.002 0.000 0.236 348 D C -1.743 174.287 176.300 -0.451 0.000 1.082 348 D CA -2.202 51.602 54.000 -0.327 0.000 0.834 348 D CB 1.842 42.562 40.800 -0.134 0.000 1.100 348 D HN 0.300 nan 8.370 nan 0.000 0.486 349 P HA -0.065 nan 4.420 nan 0.000 0.236 349 P C 0.564 177.812 177.300 -0.087 0.000 1.172 349 P CA 0.430 63.539 63.100 0.015 0.000 0.759 349 P CB 0.634 32.421 31.700 0.144 0.000 0.843 350 N N -0.890 117.719 118.700 -0.153 0.000 2.409 350 N HA -0.022 4.719 4.740 0.002 0.000 0.174 350 N C -0.146 174.957 175.510 -0.678 0.000 1.037 350 N CA 0.765 53.603 53.050 -0.353 0.000 0.898 350 N CB 0.089 38.391 38.487 -0.308 0.000 1.010 350 N HN 0.285 nan 8.380 nan 0.000 0.445 351 Y N 0.326 120.517 120.300 -0.182 0.000 2.628 351 Y HA 0.326 4.876 4.550 0.000 0.000 0.354 351 Y C -1.769 173.962 175.900 -0.283 0.000 1.061 351 Y CA -1.619 56.378 58.100 -0.172 0.000 1.251 351 Y CB 1.665 40.038 38.460 -0.145 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 0.444 177.794 177.300 0.083 0.000 1.154 352 P CA 1.095 64.144 63.100 -0.086 0.000 0.826 352 P CB 0.591 32.408 31.700 0.196 0.000 0.795 353 N N 0.245 118.988 118.700 0.072 0.000 2.635 353 N HA -0.064 4.677 4.740 0.002 0.000 0.191 353 N C 1.576 177.125 175.510 0.066 0.000 1.155 353 N CA 0.381 53.479 53.050 0.080 0.000 0.927 353 N CB -0.418 38.106 38.487 0.062 0.000 0.976 353 N HN 0.106 nan 8.380 nan 0.000 0.448 354 V N -0.232 119.708 119.914 0.044 0.000 3.506 354 V HA 0.197 4.318 4.120 0.002 0.000 0.263 354 V C 0.587 176.702 176.094 0.035 0.000 1.203 354 V CA 0.583 62.897 62.300 0.023 0.000 1.133 354 V CB 0.089 31.904 31.823 -0.014 0.000 0.802 354 V HN 0.108 nan 8.190 nan 0.000 0.459 355 M N -0.717 118.931 119.600 0.080 0.000 2.644 355 M HA 0.403 4.884 4.480 0.002 0.000 0.304 355 M C 0.506 176.915 176.300 0.181 0.000 1.215 355 M CA -0.342 55.037 55.300 0.132 0.000 0.871 355 M CB 1.947 34.650 32.600 0.172 0.000 1.740 355 M HN -0.199 nan 8.290 nan 0.000 0.464 356 E N 1.044 121.329 120.200 0.142 0.000 2.485 356 E HA -0.073 4.278 4.350 0.002 0.000 0.194 356 E C 0.334 177.001 176.600 0.112 0.000 1.098 356 E CA 0.426 56.895 56.400 0.115 0.000 0.878 356 E CB 0.204 29.954 29.700 0.085 0.000 0.939 356 E HN 0.642 nan 8.360 nan 0.000 0.503 357 K N -0.074 120.420 120.400 0.156 0.000 11.088 357 K HA -0.280 4.041 4.320 0.002 0.000 0.518 357 K C 0.069 176.722 176.600 0.088 0.000 0.411 357 K CA 2.149 58.459 56.287 0.038 0.000 1.873 357 K CB -0.934 31.563 32.500 -0.005 0.000 0.794 357 K HN 0.123 nan 8.250 nan 0.000 1.246 358 R N 1.159 121.681 120.500 0.036 0.000 2.641 358 R HA 0.208 4.549 4.340 0.002 0.000 0.269 358 R C 0.112 176.445 176.300 0.055 0.000 1.074 358 R CA 0.639 56.748 56.100 0.015 0.000 1.133 358 R CB 0.103 30.386 30.300 -0.028 0.000 1.029 358 R HN 0.594 nan 8.270 nan 0.000 0.488 359 N N -0.108 118.621 118.700 0.048 0.000 2.776 359 N HA -0.157 4.584 4.740 0.002 0.000 0.249 359 N C -1.348 174.207 175.510 0.074 0.000 1.111 359 N CA 1.119 54.202 53.050 0.054 0.000 0.711 359 N CB -0.776 37.743 38.487 0.052 0.000 1.065 359 N HN 0.445 nan 8.380 nan 0.000 0.556 360 S N -0.453 115.318 115.700 0.119 0.000 2.541 360 S HA 0.701 5.172 4.470 0.002 0.000 0.280 360 S C 0.030 174.680 174.600 0.084 0.000 1.112 360 S CA -0.469 57.778 58.200 0.078 0.000 0.925 360 S CB 2.503 65.742 63.200 0.065 0.000 1.067 360 S HN 0.434 nan 8.310 nan 0.000 0.479 361 A N 2.074 124.904 122.820 0.018 0.000 2.425 361 A HA 0.623 4.944 4.320 0.002 0.000 0.249 361 A C -1.260 176.288 177.584 -0.060 0.000 1.084 361 A CA 0.140 52.214 52.037 0.060 0.000 0.781 361 A CB -0.139 18.887 19.000 0.043 0.000 1.019 361 A HN 0.692 nan 8.150 nan 0.000 0.490 362 Y N 0.631 120.973 120.300 0.069 0.000 2.429 362 Y HA 0.400 4.951 4.550 0.002 0.000 0.342 362 Y C 0.268 176.227 175.900 0.099 0.000 1.004 362 Y CA -0.667 57.489 58.100 0.093 0.000 1.075 362 Y CB 1.771 40.257 38.460 0.043 0.000 1.214 362 Y HN 0.589 nan 8.280 nan 0.000 0.455 363 L N 3.101 124.470 121.223 0.242 0.000 2.742 363 L HA 0.194 4.535 4.340 0.002 0.000 0.275 363 L C 0.939 177.958 176.870 0.248 0.000 1.141 363 L CA 1.304 56.271 54.840 0.210 0.000 0.987 363 L CB -0.492 41.688 42.059 0.202 0.000 1.319 363 L HN 1.060 nan 8.230 nan 0.000 0.478 364 G N 2.620 111.542 108.800 0.204 0.000 2.184 364 G HA2 -0.237 3.724 3.960 0.002 0.000 0.206 364 G HA3 -0.237 3.724 3.960 0.002 0.000 0.206 364 G C 0.694 175.653 174.900 0.098 0.000 0.995 364 G CA -0.208 45.011 45.100 0.199 0.000 0.651 364 G HN 0.580 nan 8.290 nan 0.000 0.511 365 K N 0.930 121.388 120.400 0.096 0.000 2.596 365 K HA 0.468 4.789 4.320 0.002 0.000 0.211 365 K C 1.301 177.897 176.600 -0.005 0.000 1.046 365 K CA 0.465 56.771 56.287 0.032 0.000 1.202 365 K CB 0.279 32.809 32.500 0.051 0.000 0.925 365 K HN 1.356 nan 8.250 nan 0.000 0.486 366 G N 1.699 110.491 108.800 -0.013 0.000 2.582 366 G HA2 -0.243 3.718 3.960 0.002 0.000 0.222 366 G HA3 -0.243 3.718 3.960 0.002 0.000 0.222 366 G C -0.597 174.333 174.900 0.051 0.000 1.311 366 G CA -0.809 44.289 45.100 -0.003 0.000 0.915 366 G HN 0.245 nan 8.290 nan 0.000 0.528 367 I N 0.064 120.691 120.570 0.096 0.000 2.696 367 I HA 0.465 4.636 4.170 0.002 0.000 0.284 367 I C 0.757 176.997 176.117 0.207 0.000 1.129 367 I CA -0.730 60.624 61.300 0.089 0.000 1.410 367 I CB 0.783 38.819 38.000 0.060 0.000 1.399 367 I HN 0.476 nan 8.210 nan 0.000 0.579 368 V N 7.394 127.359 119.914 0.084 0.000 2.539 368 V HA 0.346 4.467 4.120 0.002 0.000 0.292 368 V C -0.529 175.560 176.094 -0.008 0.000 1.045 368 V CA -0.347 62.026 62.300 0.122 0.000 0.945 368 V CB 1.301 33.152 31.823 0.046 0.000 0.993 368 V HN 0.432 nan 8.190 nan 0.000 0.464 369 F N 2.782 122.775 119.950 0.071 0.000 2.507 369 F HA 0.543 5.071 4.527 0.002 0.000 0.325 369 F C 0.328 176.119 175.800 -0.015 0.000 1.116 369 F CA -0.648 57.362 58.000 0.017 0.000 0.930 369 F CB 1.978 40.979 39.000 0.003 0.000 1.146 369 F HN 0.403 nan 8.300 nan 0.000 0.447 370 N N 3.891 122.624 118.700 0.055 0.000 2.573 370 N HA 0.140 4.881 4.740 0.002 0.000 0.262 370 N C 0.648 176.138 175.510 -0.034 0.000 1.029 370 N CA -0.424 52.604 53.050 -0.037 0.000 0.882 370 N CB 2.132 40.579 38.487 -0.067 0.000 1.204 370 N HN 0.677 nan 8.380 nan 0.000 0.519 371 K N 1.994 122.345 120.400 -0.083 0.000 2.032 371 K HA -0.143 4.178 4.320 0.002 0.000 0.209 371 K C -0.119 176.525 176.600 0.073 0.000 1.048 371 K CA 1.628 57.925 56.287 0.016 0.000 0.927 371 K CB 0.138 32.672 32.500 0.058 0.000 0.712 371 K HN 0.612 nan 8.250 nan 0.000 0.441 372 Y N -2.027 118.310 120.300 0.062 0.000 2.581 372 Y HA 0.532 5.082 4.550 0.001 0.000 0.345 372 Y C -1.258 174.664 175.900 0.037 0.000 1.036 372 Y CA -1.081 57.045 58.100 0.044 0.000 1.042 372 Y CB 1.804 40.284 38.460 0.033 0.000 1.289 372 Y HN -0.063 nan 8.280 nan 0.000 0.471 373 T N -0.687 114.001 114.554 0.222 0.000 3.424 373 T HA 0.613 4.964 4.350 0.002 0.000 0.293 373 T C -0.341 174.429 174.700 0.116 0.000 0.788 373 T CA -0.171 62.008 62.100 0.132 0.000 1.337 373 T CB 0.129 69.026 68.868 0.049 0.000 0.948 373 T HN 1.339 nan 8.240 nan 0.000 0.534 374 G N 1.229 110.107 108.800 0.130 0.000 3.302 374 G HA2 0.818 4.779 3.960 0.002 0.000 0.170 374 G HA3 0.818 4.779 3.960 0.002 0.000 0.170 374 G C -0.425 174.499 174.900 0.040 0.000 1.119 374 G CA -0.395 44.740 45.100 0.058 0.000 0.826 374 G HN 0.578 nan 8.290 nan 0.000 0.646 375 S N -1.124 114.585 115.700 0.015 0.000 4.413 375 S HA 0.377 4.848 4.470 0.002 0.000 0.213 375 S C 0.088 174.688 174.600 -0.000 0.000 1.104 375 S CA -0.699 57.505 58.200 0.007 0.000 1.790 375 S CB 0.186 63.382 63.200 -0.007 0.000 0.973 375 S HN 0.250 nan 8.310 nan 0.000 0.757 376 R N 2.329 122.823 120.500 -0.011 0.000 2.842 376 R HA 0.245 4.586 4.340 0.002 0.000 0.260 376 R C 0.501 176.784 176.300 -0.028 0.000 1.495 376 R CA 0.716 56.807 56.100 -0.016 0.000 1.024 376 R CB -1.211 29.079 30.300 -0.017 0.000 1.147 376 R HN 0.948 nan 8.270 nan 0.000 0.553 377 G N 2.106 110.886 108.800 -0.034 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 0.270 175.119 174.900 -0.085 0.000 1.108 377 G CA 0.055 45.117 45.100 -0.063 0.000 0.881 377 G HN 0.683 nan 8.290 nan 0.000 0.494 378 K N -1.910 118.443 120.400 -0.078 0.000 3.274 378 K HA -0.228 4.093 4.320 0.002 0.000 0.300 378 K C 0.899 177.471 176.600 -0.047 0.000 1.230 378 K CA 1.005 57.249 56.287 -0.072 0.000 0.884 378 K CB -1.633 30.754 32.500 -0.189 0.000 1.242 378 K HN 1.269 nan 8.250 nan 0.000 0.467 379 S N 0.518 116.191 115.700 -0.046 0.000 2.537 379 S HA 0.336 4.807 4.470 0.002 0.000 0.286 379 S C 1.007 175.566 174.600 -0.068 0.000 1.299 379 S CA 0.841 59.008 58.200 -0.057 0.000 1.067 379 S CB 0.588 63.759 63.200 -0.049 0.000 0.864 379 S HN 0.769 nan 8.310 nan 0.000 0.494 380 G N 3.473 112.207 108.800 -0.110 0.000 2.381 380 G HA2 -0.117 3.844 3.960 0.002 0.000 0.281 380 G HA3 -0.117 3.844 3.960 0.002 0.000 0.281 380 G C 0.164 174.959 174.900 -0.174 0.000 0.984 380 G CA 0.051 45.041 45.100 -0.182 0.000 1.339 380 G HN 2.101 nan 8.290 nan 0.000 0.485 381 C N -0.077 119.123 119.300 -0.167 0.000 3.197 381 C HA 0.714 5.175 4.460 0.002 0.000 0.343 381 C C -0.134 174.865 174.990 0.013 0.000 1.291 381 C CA -1.153 57.840 59.018 -0.041 0.000 1.191 381 C CB 1.476 29.242 27.740 0.043 0.000 1.444 381 C HN 1.024 nan 8.230 nan 0.000 0.468 382 N N 0.947 119.716 118.700 0.115 0.000 2.514 382 N HA 0.345 5.086 4.740 0.002 0.000 0.277 382 N C -1.379 174.201 175.510 0.116 0.000 1.126 382 N CA 0.397 53.519 53.050 0.120 0.000 0.978 382 N CB 1.374 39.950 38.487 0.148 0.000 1.106 382 N HN 0.893 nan 8.380 nan 0.000 0.461 383 D N 1.929 122.392 120.400 0.104 0.000 2.453 383 D HA 0.387 5.028 4.640 0.002 0.000 0.238 383 D C -0.523 175.848 176.300 0.118 0.000 1.088 383 D CA -0.425 53.655 54.000 0.133 0.000 0.854 383 D CB 1.075 41.939 40.800 0.107 0.000 1.076 383 D HN 0.618 nan 8.370 nan 0.000 0.533 384 A N 4.080 126.983 122.820 0.139 0.000 2.531 384 A HA 0.171 4.492 4.320 0.002 0.000 0.236 384 A C 0.420 178.091 177.584 0.145 0.000 1.062 384 A CA -0.216 51.912 52.037 0.153 0.000 0.760 384 A CB 0.150 19.267 19.000 0.195 0.000 0.995 384 A HN 0.652 nan 8.150 nan 0.000 0.501 385 N N 3.744 122.531 118.700 0.146 0.000 2.520 385 N HA 0.169 4.910 4.740 0.002 0.000 0.273 385 N C -1.660 173.931 175.510 0.135 0.000 1.155 385 N CA -1.381 51.742 53.050 0.122 0.000 0.967 385 N CB 0.966 39.511 38.487 0.096 0.000 1.092 385 N HN 0.437 nan 8.380 nan 0.000 0.457 386 P HA -0.187 nan 4.420 nan 0.000 0.215 386 P C 0.922 178.252 177.300 0.051 0.000 1.153 386 P CA 1.513 64.649 63.100 0.060 0.000 0.853 386 P CB 0.334 32.064 31.700 0.050 0.000 0.788 387 E N -0.239 120.004 120.200 0.071 0.000 2.097 387 E HA -0.244 4.107 4.350 0.002 0.000 0.196 387 E C 2.215 178.876 176.600 0.101 0.000 1.000 387 E CA 1.303 57.745 56.400 0.069 0.000 0.804 387 E CB -1.681 28.063 29.700 0.073 0.000 0.740 387 E HN 0.308 nan 8.360 nan 0.000 0.454 388 Y N 1.803 122.104 120.300 0.001 0.000 2.220 388 Y HA -0.036 4.515 4.550 0.001 0.000 0.291 388 Y C 2.315 178.206 175.900 -0.015 0.000 1.129 388 Y CA 0.842 58.947 58.100 0.009 0.000 1.161 388 Y CB -0.285 38.191 38.460 0.026 0.000 0.997 388 Y HN -0.101 nan 8.280 nan 0.000 0.522 389 I N 0.007 120.529 120.570 -0.080 0.000 2.127 389 I HA -0.362 3.809 4.170 0.002 0.000 0.241 389 I C 2.697 178.626 176.117 -0.314 0.000 1.075 389 I CA 1.352 62.507 61.300 -0.242 0.000 1.334 389 I CB -0.951 36.977 38.000 -0.120 0.000 1.040 389 I HN 0.286 nan 8.210 nan 0.000 0.405 390 A N 0.465 123.176 122.820 -0.181 0.000 1.892 390 A HA -0.262 4.059 4.320 0.002 0.000 0.218 390 A C 2.253 179.721 177.584 -0.193 0.000 1.188 390 A CA 1.844 53.783 52.037 -0.164 0.000 0.631 390 A CB -0.583 18.374 19.000 -0.073 0.000 0.822 390 A HN 0.386 nan 8.150 nan 0.000 0.447 391 E N -0.050 120.051 120.200 -0.165 0.000 2.038 391 E HA -0.194 4.157 4.350 0.002 0.000 0.195 391 E C 2.081 178.551 176.600 -0.217 0.000 1.000 391 E CA 1.331 57.645 56.400 -0.144 0.000 0.803 391 E CB -0.538 29.115 29.700 -0.077 0.000 0.750 391 E HN 0.698 nan 8.360 nan 0.000 0.448 392 L N 0.341 121.345 121.223 -0.364 0.000 2.079 392 L HA -0.214 4.127 4.340 0.002 0.000 0.210 392 L C 2.694 179.275 176.870 -0.481 0.000 1.081 392 L CA 1.227 55.831 54.840 -0.394 0.000 0.752 392 L CB -0.375 41.366 42.059 -0.530 0.000 0.896 392 L HN 0.068 nan 8.230 nan 0.000 0.433 393 R N -0.365 119.795 120.500 -0.565 0.000 2.088 393 R HA -0.188 4.153 4.340 0.002 0.000 0.232 393 R C 2.457 178.593 176.300 -0.273 0.000 1.136 393 R CA 1.589 57.339 56.100 -0.585 0.000 0.926 393 R CB -0.464 29.576 30.300 -0.434 0.000 0.837 393 R HN 0.244 nan 8.270 nan 0.000 0.429 394 R N 1.060 121.456 120.500 -0.173 0.000 2.112 394 R HA -0.208 4.133 4.340 0.002 0.000 0.242 394 R C 2.248 178.510 176.300 -0.063 0.000 1.137 394 R CA 2.018 58.069 56.100 -0.082 0.000 0.944 394 R CB -0.455 29.807 30.300 -0.064 0.000 0.857 394 R HN 0.221 nan 8.270 nan 0.000 0.435 395 I N 0.896 121.420 120.570 -0.077 0.000 2.127 395 I HA -0.308 3.863 4.170 0.002 0.000 0.241 395 I C 1.918 178.026 176.117 -0.016 0.000 1.075 395 I CA 1.272 62.556 61.300 -0.027 0.000 1.334 395 I CB -0.276 37.731 38.000 0.011 0.000 1.040 395 I HN 0.220 nan 8.210 nan 0.000 0.405 396 L N 0.349 121.532 121.223 -0.067 0.000 2.737 396 L HA -0.037 4.304 4.340 0.002 0.000 0.246 396 L C 1.712 178.617 176.870 0.059 0.000 1.153 396 L CA 0.166 54.995 54.840 -0.018 0.000 0.920 396 L CB -0.453 41.536 42.059 -0.117 0.000 1.090 396 L HN 0.184 nan 8.230 nan 0.000 0.430 397 S N -1.353 114.369 115.700 0.037 0.000 2.691 397 S HA -0.003 4.468 4.470 0.002 0.000 0.241 397 S C 1.862 176.488 174.600 0.043 0.000 1.077 397 S CA -0.240 58.002 58.200 0.069 0.000 0.900 397 S CB 0.259 63.492 63.200 0.055 0.000 0.805 397 S HN 0.265 nan 8.310 nan 0.000 0.529 398 K N 1.953 122.368 120.400 0.025 0.000 1.977 398 K HA -0.102 4.219 4.320 0.002 0.000 0.218 398 K C 1.016 177.633 176.600 0.028 0.000 1.051 398 K CA 1.504 57.804 56.287 0.022 0.000 0.953 398 K CB -0.384 32.125 32.500 0.014 0.000 0.727 398 K HN 0.163 nan 8.250 nan 0.000 0.445 399 E N 1.568 121.786 120.200 0.031 0.000 2.505 399 E HA -0.053 4.298 4.350 0.002 0.000 0.197 399 E C 0.884 177.506 176.600 0.038 0.000 1.111 399 E CA 0.357 56.777 56.400 0.034 0.000 0.887 399 E CB -0.205 29.516 29.700 0.035 0.000 0.913 399 E HN 0.442 nan 8.360 nan 0.000 0.517 400 S N -0.852 114.875 115.700 0.045 0.000 3.973 400 S HA -0.304 4.167 4.470 0.002 0.000 0.627 400 S C -0.147 174.495 174.600 0.069 0.000 2.126 400 S CA 0.792 59.023 58.200 0.051 0.000 4.069 400 S CB -0.876 62.349 63.200 0.042 0.000 0.220 400 S HN 0.385 nan 8.310 nan 0.000 0.739 401 V N 0.643 120.584 119.914 0.046 0.000 3.401 401 V HA -0.122 3.999 4.120 0.002 0.000 0.488 401 V C -0.224 175.930 176.094 0.101 0.000 0.682 401 V CA 0.771 63.097 62.300 0.044 0.000 2.033 401 V CB -1.573 30.282 31.823 0.053 0.000 2.477 401 V HN 0.955 nan 8.190 nan 0.000 0.503 402 N N 5.879 124.590 118.700 0.019 0.000 2.499 402 N HA 0.740 5.481 4.740 0.002 0.000 0.281 402 N C -0.339 175.239 175.510 0.114 0.000 1.098 402 N CA -0.282 52.755 53.050 -0.023 0.000 0.979 402 N CB 0.859 39.265 38.487 -0.136 0.000 1.121 402 N HN 0.801 nan 8.380 nan 0.000 0.466 403 W N 0.941 122.246 121.300 0.007 0.000 3.033 403 W HA 0.535 5.195 4.660 0.001 0.000 0.336 403 W C -1.315 175.245 176.519 0.069 0.000 1.173 403 W CA -0.958 56.430 57.345 0.071 0.000 1.185 403 W CB 0.697 30.199 29.460 0.070 0.000 1.425 403 W HN 0.509 nan 8.180 nan 0.000 0.536 404 Q N 0.956 120.956 119.800 0.334 0.000 2.377 404 Q HA 0.532 4.873 4.340 0.002 0.000 0.279 404 Q C -1.695 174.517 176.000 0.352 0.000 1.049 404 Q CA -0.677 55.222 55.803 0.160 0.000 0.825 404 Q CB 2.630 31.409 28.738 0.069 0.000 1.401 404 Q HN 0.383 nan 8.270 nan 0.000 0.404 405 T N 0.418 115.133 114.554 0.269 0.000 2.867 405 T HA 0.810 5.161 4.350 0.002 0.000 0.282 405 T C -1.026 173.748 174.700 0.124 0.000 1.000 405 T CA 0.091 62.337 62.100 0.244 0.000 1.042 405 T CB 1.136 70.139 68.868 0.226 0.000 0.973 405 T HN 0.741 nan 8.240 nan 0.000 0.465 406 A N 3.551 126.418 122.820 0.079 0.000 2.530 406 A HA 0.849 5.170 4.320 0.002 0.000 0.288 406 A C -0.953 176.609 177.584 -0.037 0.000 1.172 406 A CA -0.749 51.308 52.037 0.034 0.000 0.733 406 A CB 1.666 20.691 19.000 0.041 0.000 1.320 406 A HN 0.796 nan 8.150 nan 0.000 0.419 407 E N -0.225 119.960 120.200 -0.025 0.000 2.314 407 E HA 0.454 4.805 4.350 0.002 0.000 0.272 407 E C -1.857 174.742 176.600 -0.001 0.000 0.884 407 E CA -0.771 55.603 56.400 -0.044 0.000 0.753 407 E CB 1.880 31.579 29.700 -0.001 0.000 1.213 407 E HN 0.530 nan 8.360 nan 0.000 0.432 408 L N 4.281 125.505 121.223 0.003 0.000 2.404 408 L HA 0.390 4.731 4.340 0.002 0.000 0.277 408 L C 0.086 176.966 176.870 0.016 0.000 1.184 408 L CA 1.173 56.014 54.840 0.002 0.000 1.013 408 L CB -0.169 41.886 42.059 -0.007 0.000 1.318 408 L HN 0.691 nan 8.230 nan 0.000 0.435 409 G N 3.702 112.514 108.800 0.019 0.000 2.757 409 G HA2 -0.248 3.713 3.960 0.002 0.000 0.686 409 G HA3 -0.248 3.713 3.960 0.002 0.000 0.686 409 G C -0.416 174.512 174.900 0.048 0.000 1.452 409 G CA -0.236 44.880 45.100 0.027 0.000 0.922 409 G HN 0.954 nan 8.290 nan 0.000 0.588 410 K N 1.874 122.306 120.400 0.053 0.000 2.320 410 K HA 0.372 4.693 4.320 0.002 0.000 0.273 410 K C 1.683 178.314 176.600 0.051 0.000 1.146 410 K CA -0.186 56.136 56.287 0.058 0.000 1.144 410 K CB 0.291 32.825 32.500 0.057 0.000 0.878 410 K HN 1.327 nan 8.250 nan 0.000 0.458 411 V N 1.742 121.694 119.914 0.063 0.000 0.689 411 V HA -0.451 3.670 4.120 0.002 0.000 0.092 411 V C 1.016 177.134 176.094 0.040 0.000 0.824 411 V CA 2.109 64.443 62.300 0.057 0.000 3.107 411 V CB -0.866 30.983 31.823 0.043 0.000 0.218 411 V HN 0.979 nan 8.190 nan 0.000 0.142 412 D N 0.650 121.065 120.400 0.026 0.000 2.924 412 D HA 0.027 4.668 4.640 0.002 0.000 0.239 412 D C 1.239 177.547 176.300 0.014 0.000 1.198 412 D CA 0.394 54.404 54.000 0.016 0.000 0.958 412 D CB 0.367 41.174 40.800 0.010 0.000 1.169 412 D HN 0.450 nan 8.370 nan 0.000 0.438 413 Q N -0.263 119.546 119.800 0.015 0.000 2.263 413 Q HA 0.201 4.542 4.340 0.002 0.000 0.218 413 Q C 1.098 177.097 176.000 -0.003 0.000 0.992 413 Q CA 0.254 56.061 55.803 0.007 0.000 0.844 413 Q CB -0.395 28.348 28.738 0.009 0.000 1.126 413 Q HN 0.268 nan 8.270 nan 0.000 0.547 414 G N -0.484 108.312 108.800 -0.007 0.000 2.502 414 G HA2 0.523 4.484 3.960 0.002 0.000 0.305 414 G HA3 0.523 4.484 3.960 0.002 0.000 0.305 414 G C -0.360 174.536 174.900 -0.008 0.000 1.190 414 G CA 0.085 45.175 45.100 -0.017 0.000 0.933 414 G HN 0.293 nan 8.290 nan 0.000 0.503 415 G N -1.841 106.951 108.800 -0.014 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 -0.217 174.679 174.900 -0.006 0.000 1.170 415 G CA -0.022 45.074 45.100 -0.007 0.000 0.935 415 G HN 1.059 nan 8.290 nan 0.000 0.492 416 G N -2.295 106.508 108.800 0.005 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 -0.600 174.313 174.900 0.020 0.000 1.386 416 G CA -0.246 44.861 45.100 0.011 0.000 0.872 416 G HN 1.667 nan 8.290 nan 0.000 0.475 417 G N -0.081 108.740 108.800 0.035 0.000 2.213 417 G HA2 0.557 4.518 3.960 0.002 0.000 0.249 417 G HA3 0.557 4.518 3.960 0.002 0.000 0.249 417 G C -0.345 174.606 174.900 0.086 0.000 2.618 417 G CA 0.297 45.438 45.100 0.067 0.000 0.788 417 G HN 1.243 nan 8.290 nan 0.000 0.498 418 T N -0.218 114.401 114.554 0.110 0.000 2.927 418 T HA 0.600 4.951 4.350 0.002 0.000 0.281 418 T C 1.669 176.401 174.700 0.055 0.000 0.998 418 T CA -0.444 61.699 62.100 0.070 0.000 1.019 418 T CB 1.493 70.390 68.868 0.049 0.000 1.061 418 T HN 1.133 nan 8.240 nan 0.000 0.518 419 I N -0.863 119.677 120.570 -0.050 0.000 3.620 419 I HA 0.367 4.538 4.170 0.002 0.000 0.305 419 I C 1.890 177.859 176.117 -0.246 0.000 1.243 419 I CA -0.293 60.881 61.300 -0.209 0.000 1.196 419 I CB -0.791 37.110 38.000 -0.164 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.952 124.705 122.820 -0.111 0.000 1.930 420 A HA -0.176 4.145 4.320 0.002 0.000 0.217 420 A C 2.186 179.723 177.584 -0.078 0.000 1.175 420 A CA 1.577 53.569 52.037 -0.075 0.000 0.627 420 A CB -0.875 18.128 19.000 0.005 0.000 0.815 420 A HN 0.783 nan 8.150 nan 0.000 0.443 421 Y N -0.830 119.440 120.300 -0.049 0.000 2.373 421 Y HA 0.066 4.617 4.550 0.002 0.000 0.293 421 Y C 1.652 177.499 175.900 -0.088 0.000 1.129 421 Y CA 0.683 58.749 58.100 -0.057 0.000 1.226 421 Y CB -0.693 37.740 38.460 -0.044 0.000 1.000 421 Y HN 0.203 nan 8.280 nan 0.000 0.549 422 I N 0.431 120.488 120.570 -0.855 0.000 2.335 422 I HA -0.273 3.897 4.170 0.002 0.000 0.251 422 I C 2.087 177.992 176.117 -0.353 0.000 1.129 422 I CA 1.548 62.460 61.300 -0.647 0.000 1.402 422 I CB -0.268 37.354 38.000 -0.630 0.000 1.069 422 I HN 0.332 nan 8.210 nan 0.000 0.424 423 L N -0.123 120.943 121.223 -0.262 0.000 2.463 423 L HA 0.142 4.483 4.340 0.002 0.000 0.219 423 L C 2.600 179.448 176.870 -0.036 0.000 1.088 423 L CA 0.340 55.097 54.840 -0.139 0.000 0.849 423 L CB -0.266 41.688 42.059 -0.176 0.000 1.012 423 L HN 0.128 nan 8.230 nan 0.000 0.468 424 A N -0.221 122.562 122.820 -0.062 0.000 2.172 424 A HA -0.216 4.105 4.320 0.002 0.000 0.216 424 A C 2.052 179.629 177.584 -0.013 0.000 1.154 424 A CA 1.156 53.185 52.037 -0.014 0.000 0.701 424 A CB -0.408 18.593 19.000 0.002 0.000 0.789 424 A HN 0.439 nan 8.150 nan 0.000 0.465 425 E N -1.291 118.844 120.200 -0.109 0.000 2.331 425 E HA -0.211 4.140 4.350 0.002 0.000 0.199 425 E C 1.073 177.572 176.600 -0.170 0.000 1.008 425 E CA 1.094 57.392 56.400 -0.170 0.000 0.843 425 E CB -0.175 29.343 29.700 -0.304 0.000 0.761 425 E HN 0.861 nan 8.360 nan 0.000 0.507 426 Y N -1.478 118.845 120.300 0.039 0.000 2.420 426 Y HA 0.117 4.668 4.550 0.002 0.000 0.292 426 Y C 1.782 177.797 175.900 0.192 0.000 1.119 426 Y CA 0.452 58.616 58.100 0.107 0.000 1.229 426 Y CB 0.928 39.460 38.460 0.120 0.000 1.026 426 Y HN 0.208 nan 8.280 nan 0.000 0.554 427 G N -0.669 108.266 108.800 0.226 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 -0.366 44.796 45.100 0.104 0.000 0.684 427 G HN 0.070 nan 8.290 nan 0.000 0.489 428 M N 0.471 120.032 119.600 -0.065 0.000 2.150 428 M HA 0.245 4.726 4.480 0.002 0.000 0.278 428 M C 0.570 176.730 176.300 -0.234 0.000 1.213 428 M CA 0.656 55.872 55.300 -0.140 0.000 1.147 428 M CB 0.156 32.725 32.600 -0.050 0.000 1.371 428 M HN -0.025 nan 8.290 nan 0.000 0.444 429 Q N 1.796 121.378 119.800 -0.364 0.000 2.509 429 Q HA 0.413 4.754 4.340 0.002 0.000 0.236 429 Q C -1.184 174.400 176.000 -0.693 0.000 1.073 429 Q CA -0.187 55.216 55.803 -0.666 0.000 0.867 429 Q CB 0.691 28.757 28.738 -1.120 0.000 1.181 429 Q HN 0.441 nan 8.270 nan 0.000 0.526 430 V N 2.720 122.467 119.914 -0.278 0.000 2.975 430 V HA 0.666 4.787 4.120 0.002 0.000 0.318 430 V C 0.124 176.287 176.094 0.115 0.000 1.077 430 V CA -0.897 61.368 62.300 -0.058 0.000 1.000 430 V CB 2.258 34.058 31.823 -0.039 0.000 1.066 430 V HN 0.661 nan 8.190 nan 0.000 0.452 431 I N 0.044 120.701 120.570 0.145 0.000 2.828 431 I HA 0.373 4.544 4.170 0.002 0.000 0.295 431 I C -1.621 174.494 176.117 -0.003 0.000 1.459 431 I CA -0.415 60.970 61.300 0.142 0.000 1.015 431 I CB 2.423 40.588 38.000 0.274 0.000 1.345 431 I HN 0.582 nan 8.210 nan 0.000 0.449 432 D N 5.722 126.103 120.400 -0.033 0.000 2.277 432 D HA 0.376 5.017 4.640 0.002 0.000 0.249 432 D C -0.774 175.370 176.300 -0.260 0.000 1.134 432 D CA 0.114 54.051 54.000 -0.105 0.000 0.863 432 D CB 1.406 42.175 40.800 -0.050 0.000 1.143 432 D HN 0.417 nan 8.370 nan 0.000 0.458 433 C N 1.076 120.205 119.300 -0.286 0.000 3.017 433 C HA 0.980 5.441 4.460 0.002 0.000 0.380 433 C C 0.610 175.501 174.990 -0.166 0.000 1.583 433 C CA -0.238 58.545 59.018 -0.392 0.000 1.616 433 C CB 1.467 28.959 27.740 -0.414 0.000 2.145 433 C HN 0.831 nan 8.230 nan 0.000 0.466 434 G N -0.527 108.202 108.800 -0.119 0.000 2.351 434 G HA2 0.342 4.303 3.960 0.002 0.000 0.353 434 G HA3 0.342 4.303 3.960 0.002 0.000 0.353 434 G C -1.559 173.309 174.900 -0.054 0.000 1.358 434 G CA -0.332 44.743 45.100 -0.042 0.000 0.995 434 G HN 0.818 nan 8.290 nan 0.000 0.611 435 V N 0.155 120.050 119.914 -0.032 0.000 2.997 435 V HA 0.762 4.883 4.120 0.002 0.000 0.311 435 V C 1.162 177.255 176.094 -0.002 0.000 1.066 435 V CA -0.015 62.274 62.300 -0.019 0.000 1.039 435 V CB 1.507 33.325 31.823 -0.009 0.000 1.081 435 V HN 1.969 nan 8.190 nan 0.000 0.467 436 A N 3.456 126.286 122.820 0.016 0.000 2.274 436 A HA 0.743 5.064 4.320 0.002 0.000 0.309 436 A C -0.524 177.070 177.584 0.017 0.000 1.226 436 A CA -0.375 51.673 52.037 0.018 0.000 0.853 436 A CB 0.102 19.124 19.000 0.038 0.000 1.146 436 A HN 0.748 nan 8.150 nan 0.000 0.518 437 L N 1.449 122.670 121.223 -0.002 0.000 2.335 437 L HA 0.596 4.937 4.340 0.002 0.000 0.268 437 L C -0.831 176.026 176.870 -0.022 0.000 1.016 437 L CA -1.087 53.749 54.840 -0.007 0.000 0.805 437 L CB 1.557 43.607 42.059 -0.015 0.000 1.311 437 L HN 0.549 nan 8.230 nan 0.000 0.456 438 L N 2.037 123.242 121.223 -0.030 0.000 2.346 438 L HA 0.443 4.784 4.340 0.002 0.000 0.276 438 L C -0.229 176.613 176.870 -0.047 0.000 1.006 438 L CA -0.164 54.649 54.840 -0.045 0.000 0.817 438 L CB 1.314 43.339 42.059 -0.057 0.000 1.272 438 L HN 0.829 nan 8.230 nan 0.000 0.421 442 A N 1.233 124.176 122.820 0.205 0.000 2.294 442 A HA 0.464 4.785 4.320 0.002 0.000 0.330 442 A C -1.767 175.849 177.584 0.053 0.000 1.133 442 A CA -1.519 50.603 52.037 0.142 0.000 0.836 442 A CB 0.937 19.983 19.000 0.077 0.000 1.190 442 A HN -0.069 nan 8.150 nan 0.000 0.492 443 P HA -0.081 nan 4.420 nan 0.000 0.219 443 P C -0.650 176.362 177.300 -0.481 0.000 1.146 443 P CA 1.311 64.103 63.100 -0.513 0.000 0.808 443 P CB 0.105 31.296 31.700 -0.849 0.000 0.779 444 W N 0.116 121.377 121.300 -0.066 0.000 2.587 444 W HA 0.338 4.999 4.660 0.001 0.000 0.324 444 W C -0.192 176.299 176.519 -0.046 0.000 1.008 444 W CA -0.555 56.771 57.345 -0.031 0.000 1.265 444 W CB 1.200 30.632 29.460 -0.046 0.000 1.328 444 W HN -0.251 nan 8.180 nan 0.000 0.432 445 E N 2.889 123.163 120.200 0.123 0.000 2.222 445 E HA 0.675 5.026 4.350 0.002 0.000 0.267 445 E C -0.494 176.120 176.600 0.024 0.000 0.963 445 E CA -0.974 55.452 56.400 0.043 0.000 0.837 445 E CB 2.193 31.893 29.700 0.001 0.000 1.183 445 E HN 0.273 nan 8.360 nan 0.000 0.403 446 I N 1.264 121.808 120.570 -0.043 0.000 2.603 446 I HA 0.365 4.536 4.170 0.002 0.000 0.300 446 I C -0.387 175.727 176.117 -0.005 0.000 1.017 446 I CA -0.586 60.664 61.300 -0.084 0.000 1.098 446 I CB 1.870 39.709 38.000 -0.270 0.000 1.279 446 I HN 0.526 nan 8.210 nan 0.000 0.437 447 S N 2.261 117.992 115.700 0.053 0.000 2.579 447 S HA 0.467 4.938 4.470 0.002 0.000 0.272 447 S C -0.815 173.876 174.600 0.153 0.000 1.141 447 S CA -0.794 57.459 58.200 0.090 0.000 0.843 447 S CB 1.865 65.116 63.200 0.086 0.000 1.122 447 S HN 0.524 nan 8.310 nan 0.000 0.468 448 S N 0.488 116.288 115.700 0.165 0.000 2.452 448 S HA 0.301 4.772 4.470 0.002 0.000 0.284 448 S C 0.979 175.709 174.600 0.217 0.000 1.171 448 S CA -0.716 57.632 58.200 0.247 0.000 1.064 448 S CB 0.279 63.637 63.200 0.264 0.000 0.967 448 S HN 0.708 nan 8.310 nan 0.000 0.484 449 K N 3.626 124.213 120.400 0.313 0.000 2.074 449 K HA -0.180 4.141 4.320 0.002 0.000 0.209 449 K C 2.267 178.841 176.600 -0.044 0.000 1.048 449 K CA 1.580 58.026 56.287 0.264 0.000 0.926 449 K CB -0.414 32.383 32.500 0.496 0.000 0.713 449 K HN 0.724 nan 8.250 nan 0.000 0.444 450 A N 2.249 124.962 122.820 -0.178 0.000 1.883 450 A HA -0.241 4.080 4.320 0.002 0.000 0.217 450 A C 1.762 179.187 177.584 -0.266 0.000 1.186 450 A CA 2.053 53.717 52.037 -0.622 0.000 0.624 450 A CB -0.475 17.959 19.000 -0.944 0.000 0.822 450 A HN 0.222 nan 8.150 nan 0.000 0.444 451 D N 0.073 120.415 120.400 -0.096 0.000 2.097 451 D HA -0.125 4.516 4.640 0.002 0.000 0.195 451 D C 1.963 178.219 176.300 -0.072 0.000 0.989 451 D CA 1.363 55.331 54.000 -0.054 0.000 0.827 451 D CB -0.432 40.375 40.800 0.013 0.000 0.966 451 D HN 0.549 nan 8.370 nan 0.000 0.456 452 I N 0.448 121.000 120.570 -0.030 0.000 2.087 452 I HA -0.359 3.812 4.170 0.002 0.000 0.240 452 I C 2.467 178.557 176.117 -0.044 0.000 1.054 452 I CA 1.352 62.650 61.300 -0.004 0.000 1.311 452 I CB -0.550 37.501 38.000 0.085 0.000 1.024 452 I HN -0.002 nan 8.210 nan 0.000 0.402 453 Y N 1.918 122.059 120.300 -0.266 0.000 2.030 453 Y HA -0.361 4.190 4.550 0.001 0.000 0.274 453 Y C 2.590 178.348 175.900 -0.237 0.000 1.153 453 Y CA 2.260 60.154 58.100 -0.342 0.000 1.115 453 Y CB -0.682 37.235 38.460 -0.904 0.000 0.969 453 Y HN 0.109 nan 8.280 nan 0.000 0.488 454 E N -0.477 119.561 120.200 -0.270 0.000 2.108 454 E HA -0.226 4.125 4.350 0.002 0.000 0.203 454 E C 2.242 178.675 176.600 -0.278 0.000 1.022 454 E CA 2.552 58.799 56.400 -0.255 0.000 0.823 454 E CB -0.670 28.970 29.700 -0.100 0.000 0.744 454 E HN 0.563 nan 8.360 nan 0.000 0.456 455 T N 0.248 114.637 114.554 -0.275 0.000 2.635 455 T HA -0.234 4.117 4.350 0.002 0.000 0.267 455 T C 1.775 176.086 174.700 -0.649 0.000 1.040 455 T CA 1.752 63.586 62.100 -0.444 0.000 1.156 455 T CB -0.301 68.301 68.868 -0.444 0.000 0.863 455 T HN 0.203 nan 8.240 nan 0.000 0.430 456 K N 0.877 121.006 120.400 -0.453 0.000 2.020 456 K HA -0.198 4.123 4.320 0.002 0.000 0.212 456 K C 2.132 178.598 176.600 -0.223 0.000 1.050 456 K CA 1.748 57.851 56.287 -0.307 0.000 0.929 456 K CB -0.211 32.212 32.500 -0.127 0.000 0.714 456 K HN 0.214 nan 8.250 nan 0.000 0.443 457 N N 0.264 118.787 118.700 -0.294 0.000 2.137 457 N HA -0.152 4.589 4.740 0.002 0.000 0.190 457 N C 1.865 177.322 175.510 -0.089 0.000 1.017 457 N CA 1.470 54.393 53.050 -0.213 0.000 0.859 457 N CB -0.784 37.502 38.487 -0.336 0.000 1.002 457 N HN 0.447 nan 8.380 nan 0.000 0.428 458 G N 0.043 108.769 108.800 -0.122 0.000 2.418 458 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 458 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 458 G C 1.450 176.436 174.900 0.143 0.000 1.158 458 G CA 0.443 45.541 45.100 -0.003 0.000 0.771 458 G HN 0.393 nan 8.290 nan 0.000 0.545 459 Y N 1.702 121.993 120.300 -0.014 0.000 2.109 459 Y HA -0.204 4.346 4.550 0.001 0.000 0.285 459 Y C 3.473 179.435 175.900 0.104 0.000 1.131 459 Y CA 1.040 59.151 58.100 0.020 0.000 1.121 459 Y CB -0.248 38.208 38.460 -0.007 0.000 0.987 459 Y HN 0.352 nan 8.280 nan 0.000 0.495 460 S N 0.905 116.740 115.700 0.226 0.000 2.387 460 S HA -0.249 4.222 4.470 0.002 0.000 0.230 460 S C 1.778 176.462 174.600 0.139 0.000 1.035 460 S CA 0.935 59.220 58.200 0.141 0.000 1.014 460 S CB -0.833 62.406 63.200 0.066 0.000 0.836 460 S HN 0.357 nan 8.310 nan 0.000 0.466 461 A N -0.281 122.622 122.820 0.137 0.000 2.223 461 A HA 0.428 4.749 4.320 0.002 0.000 0.222 461 A C 0.877 178.594 177.584 0.221 0.000 1.317 461 A CA -0.006 52.107 52.037 0.128 0.000 0.985 461 A CB -1.026 18.027 19.000 0.089 0.000 0.858 461 A HN 0.590 nan 8.150 nan 0.000 0.496 462 F N -0.328 119.651 119.950 0.049 0.000 2.772 462 F HA 0.245 4.773 4.527 0.002 0.000 0.316 462 F C 1.163 176.983 175.800 0.034 0.000 1.114 462 F CA -0.539 57.489 58.000 0.046 0.000 1.191 462 F CB 0.116 39.158 39.000 0.070 0.000 1.065 462 F HN 0.255 nan 8.300 nan 0.000 0.534 463 L N -0.919 120.312 121.223 0.013 0.000 2.068 463 L HA 0.209 4.550 4.340 0.002 0.000 0.204 463 L C 0.389 177.194 176.870 -0.109 0.000 1.076 463 L CA 1.000 55.807 54.840 -0.055 0.000 0.753 463 L CB -0.450 41.610 42.059 0.002 0.000 0.910 463 L HN -0.020 nan 8.230 nan 0.000 0.439 464 N N 0.615 119.274 118.700 -0.068 0.000 2.321 464 N HA 0.267 5.008 4.740 0.002 0.000 0.299 464 N C -1.109 174.361 175.510 -0.066 0.000 1.048 464 N CA -0.267 52.742 53.050 -0.068 0.000 0.836 464 N CB 1.232 39.699 38.487 -0.033 0.000 1.269 464 N HN 0.418 nan 8.380 nan 0.000 0.486 465 N N 0.000 118.652 118.700 -0.080 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 465 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667