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 1a5a_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHDIL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.718 174.700 0.030 0.000 1.109 3 T CA 0.000 62.122 62.100 0.036 0.000 1.349 3 T CB 0.000 68.912 68.868 0.074 0.000 0.612 4 L N -0.139 121.116 121.223 0.054 0.000 2.307 4 L HA 0.429 4.769 4.340 -0.001 0.000 0.211 4 L C 0.436 177.332 176.870 0.044 0.000 1.099 4 L CA 0.351 55.213 54.840 0.037 0.000 0.816 4 L CB -0.132 41.946 42.059 0.032 0.000 0.952 4 L HN 0.429 nan 8.230 nan 0.000 0.455 5 L N -0.884 120.395 121.223 0.093 0.000 2.319 5 L HA 0.368 4.707 4.340 -0.001 0.000 0.267 5 L C -0.295 176.516 176.870 -0.099 0.000 1.011 5 L CA -0.907 53.971 54.840 0.064 0.000 0.818 5 L CB 1.313 43.498 42.059 0.210 0.000 1.316 5 L HN -0.108 nan 8.230 nan 0.000 0.432 6 N N 1.667 120.251 118.700 -0.194 0.000 2.452 6 N HA 0.147 4.887 4.740 -0.001 0.000 0.266 6 N C -2.032 173.069 175.510 -0.682 0.000 1.175 6 N CA -1.506 51.348 53.050 -0.328 0.000 0.945 6 N CB 1.245 39.577 38.487 -0.259 0.000 1.063 6 N HN 0.261 nan 8.380 nan 0.000 0.472 7 P HA 0.063 nan 4.420 nan 0.000 0.241 7 P C -0.807 176.046 177.300 -0.745 0.000 1.191 7 P CA 0.815 63.264 63.100 -1.085 0.000 0.771 7 P CB 0.042 31.321 31.700 -0.701 0.000 0.929 8 Y N -1.339 118.647 120.300 -0.522 0.000 2.509 8 Y HA 0.518 5.067 4.550 -0.001 0.000 0.341 8 Y C -0.048 175.470 175.900 -0.637 0.000 1.038 8 Y CA -0.897 56.976 58.100 -0.378 0.000 1.089 8 Y CB 1.268 39.606 38.460 -0.203 0.000 1.241 8 Y HN -0.304 nan 8.280 nan 0.000 0.468 9 F N 1.825 121.808 119.950 0.054 0.000 2.564 9 F HA 0.523 5.050 4.527 -0.000 0.000 0.368 9 F C 0.771 176.406 175.800 -0.275 0.000 1.127 9 F CA -0.398 57.437 58.000 -0.276 0.000 1.170 9 F CB 0.924 39.913 39.000 -0.018 0.000 1.397 9 F HN 0.759 nan 8.300 nan 0.000 0.493 10 G N 2.464 111.057 108.800 -0.345 0.000 2.536 10 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.280 10 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.280 10 G C 1.075 175.962 174.900 -0.021 0.000 1.152 10 G CA 0.424 45.504 45.100 -0.033 0.000 0.970 10 G HN 0.580 nan 8.290 nan 0.000 0.549 11 E N 0.821 120.933 120.200 -0.147 0.000 2.479 11 E HA 0.239 4.588 4.350 -0.001 0.000 0.193 11 E C 0.204 176.723 176.600 -0.135 0.000 1.049 11 E CA 0.219 56.429 56.400 -0.317 0.000 0.870 11 E CB 0.090 29.488 29.700 -0.504 0.000 0.944 11 E HN 0.399 nan 8.360 nan 0.000 0.492 12 F N 0.836 121.023 119.950 0.394 0.000 2.422 12 F HA 0.600 5.127 4.527 -0.000 0.000 0.333 12 F C 1.345 177.395 175.800 0.417 0.000 1.095 12 F CA 0.318 58.552 58.000 0.391 0.000 1.038 12 F CB 1.926 41.102 39.000 0.294 0.000 1.156 12 F HN 0.130 nan 8.300 nan 0.000 0.483 13 G N 0.607 109.661 108.800 0.425 0.000 2.348 13 G HA2 0.443 4.403 3.960 -0.001 0.000 0.199 13 G HA3 0.443 4.403 3.960 -0.001 0.000 0.199 13 G C -0.086 174.692 174.900 -0.203 0.000 1.235 13 G CA -0.043 45.129 45.100 0.119 0.000 1.264 13 G HN 1.874 nan 8.290 nan 0.000 0.543 14 G N -1.201 107.114 108.800 -0.808 0.000 2.698 14 G HA2 0.331 4.290 3.960 -0.001 0.000 0.225 14 G HA3 0.331 4.290 3.960 -0.001 0.000 0.225 14 G C -0.121 174.667 174.900 -0.187 0.000 1.345 14 G CA 0.483 45.151 45.100 -0.719 0.000 0.871 14 G HN 1.632 nan 8.290 nan 0.000 0.540 15 M N 0.081 119.543 119.600 -0.231 0.000 2.353 15 M HA 0.317 4.797 4.480 -0.001 0.000 0.218 15 M C -1.054 175.161 176.300 -0.141 0.000 1.044 15 M CA -0.127 55.128 55.300 -0.075 0.000 0.615 15 M CB 1.320 33.885 32.600 -0.059 0.000 1.531 15 M HN 0.420 nan 8.290 nan 0.000 0.378 16 Y N 1.707 122.045 120.300 0.063 0.000 2.735 16 Y HA 0.337 4.887 4.550 -0.000 0.000 0.354 16 Y C 0.470 176.402 175.900 0.054 0.000 1.288 16 Y CA -0.679 57.460 58.100 0.065 0.000 1.836 16 Y CB -0.247 38.264 38.460 0.085 0.000 1.920 16 Y HN 0.322 nan 8.280 nan 0.000 0.438 17 V N -1.625 118.353 119.914 0.105 0.000 2.864 17 V HA 0.726 4.846 4.120 -0.001 0.000 0.314 17 V C -2.519 173.591 176.094 0.026 0.000 1.073 17 V CA -3.374 58.968 62.300 0.071 0.000 0.956 17 V CB 1.602 33.461 31.823 0.059 0.000 1.023 17 V HN 0.066 nan 8.190 nan 0.000 0.435 18 P HA 0.143 nan 4.420 nan 0.000 0.267 18 P C 0.510 177.789 177.300 -0.036 0.000 1.200 18 P CA 0.081 63.178 63.100 -0.005 0.000 0.772 18 P CB 0.531 32.225 31.700 -0.009 0.000 0.855 19 Q N 2.283 122.062 119.800 -0.034 0.000 2.173 19 Q HA -0.209 4.131 4.340 -0.001 0.000 0.208 19 Q C 1.660 177.610 176.000 -0.083 0.000 0.989 19 Q CA 1.658 57.430 55.803 -0.052 0.000 0.872 19 Q CB -0.890 27.827 28.738 -0.035 0.000 0.909 19 Q HN 0.555 nan 8.270 nan 0.000 0.420 20 I N -0.687 119.837 120.570 -0.077 0.000 2.335 20 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 20 I C 1.247 177.227 176.117 -0.227 0.000 1.129 20 I CA 1.070 62.310 61.300 -0.100 0.000 1.402 20 I CB 0.111 38.081 38.000 -0.049 0.000 1.069 20 I HN 0.267 nan 8.210 nan 0.000 0.424 21 L N -0.164 120.915 121.223 -0.240 0.000 2.492 21 L HA -0.074 4.266 4.340 -0.001 0.000 0.223 21 L C 2.336 178.981 176.870 -0.374 0.000 1.132 21 L CA -0.051 54.557 54.840 -0.388 0.000 0.850 21 L CB -0.306 41.621 42.059 -0.220 0.000 0.966 21 L HN 0.251 nan 8.230 nan 0.000 0.454 22 M N -0.021 119.432 119.600 -0.244 0.000 2.117 22 M HA -0.099 4.380 4.480 -0.001 0.000 0.262 22 M C -0.153 176.011 176.300 -0.227 0.000 1.065 22 M CA 1.959 57.150 55.300 -0.182 0.000 1.114 22 M CB -1.994 30.536 32.600 -0.117 0.000 1.361 22 M HN 0.032 nan 8.290 nan 0.000 0.408 23 P HA -0.067 nan 4.420 nan 0.000 0.216 23 P C 1.328 178.420 177.300 -0.347 0.000 1.150 23 P CA 1.877 64.824 63.100 -0.254 0.000 0.837 23 P CB -0.180 31.393 31.700 -0.211 0.000 0.786 24 A N -0.606 121.790 122.820 -0.707 0.000 1.902 24 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 24 A C 2.184 179.632 177.584 -0.227 0.000 1.181 24 A CA 1.482 53.093 52.037 -0.710 0.000 0.623 24 A CB -1.625 16.470 19.000 -1.509 0.000 0.818 24 A HN 0.118 nan 8.150 nan 0.000 0.443 25 L N -0.896 120.218 121.223 -0.181 0.000 2.072 25 L HA -0.180 4.160 4.340 -0.001 0.000 0.205 25 L C 2.312 179.133 176.870 -0.082 0.000 1.079 25 L CA 1.624 56.443 54.840 -0.035 0.000 0.752 25 L CB -0.696 41.353 42.059 -0.017 0.000 0.906 25 L HN 0.483 nan 8.230 nan 0.000 0.436 26 N N -0.188 118.457 118.700 -0.091 0.000 2.120 26 N HA -0.248 4.491 4.740 -0.001 0.000 0.188 26 N C 1.871 177.355 175.510 -0.043 0.000 1.024 26 N CA 1.261 54.273 53.050 -0.063 0.000 0.852 26 N CB -0.044 38.409 38.487 -0.056 0.000 1.003 26 N HN 0.479 nan 8.380 nan 0.000 0.424 27 Q N 0.700 120.481 119.800 -0.031 0.000 2.119 27 Q HA -0.118 4.222 4.340 -0.001 0.000 0.201 27 Q C 2.060 178.069 176.000 0.015 0.000 0.972 27 Q CA 0.994 56.801 55.803 0.007 0.000 0.847 27 Q CB -0.318 28.449 28.738 0.047 0.000 0.903 27 Q HN 0.277 nan 8.270 nan 0.000 0.433 28 L N 1.345 122.582 121.223 0.024 0.000 2.046 28 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 28 L C 2.398 179.234 176.870 -0.057 0.000 1.077 28 L CA 2.243 57.088 54.840 0.008 0.000 0.747 28 L CB -0.605 41.474 42.059 0.034 0.000 0.896 28 L HN 0.429 nan 8.230 nan 0.000 0.432 29 E N -0.536 119.602 120.200 -0.103 0.000 2.051 29 E HA -0.310 4.040 4.350 -0.001 0.000 0.192 29 E C 2.111 178.714 176.600 0.006 0.000 0.991 29 E CA 1.513 57.852 56.400 -0.100 0.000 0.799 29 E CB -0.165 29.444 29.700 -0.152 0.000 0.748 29 E HN 0.708 nan 8.360 nan 0.000 0.449 30 E N -0.208 119.985 120.200 -0.011 0.000 2.110 30 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 30 E C 1.887 178.472 176.600 -0.026 0.000 0.988 30 E CA 0.943 57.336 56.400 -0.012 0.000 0.804 30 E CB -0.106 29.585 29.700 -0.014 0.000 0.745 30 E HN 0.324 nan 8.360 nan 0.000 0.458 31 A N 0.539 123.347 122.820 -0.018 0.000 1.930 31 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 31 A C 1.944 179.480 177.584 -0.081 0.000 1.175 31 A CA 1.124 53.133 52.037 -0.047 0.000 0.627 31 A CB -0.781 18.201 19.000 -0.030 0.000 0.815 31 A HN 0.505 nan 8.150 nan 0.000 0.443 32 F N 0.899 120.737 119.950 -0.186 0.000 2.102 32 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 32 F C 2.206 177.890 175.800 -0.194 0.000 1.105 32 F CA 1.946 59.815 58.000 -0.220 0.000 1.239 32 F CB -0.475 38.385 39.000 -0.232 0.000 0.991 32 F HN 0.020 nan 8.300 nan 0.000 0.474 33 V N 2.632 122.418 119.914 -0.212 0.000 2.332 33 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 33 V C 2.652 178.584 176.094 -0.270 0.000 1.055 33 V CA 2.438 64.573 62.300 -0.274 0.000 1.038 33 V CB -1.059 30.710 31.823 -0.090 0.000 0.651 33 V HN 0.453 nan 8.190 nan 0.000 0.450 34 R N 1.399 121.777 120.500 -0.203 0.000 2.075 34 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 34 R C 2.275 178.430 176.300 -0.242 0.000 1.126 34 R CA 1.579 57.576 56.100 -0.172 0.000 0.963 34 R CB -0.836 29.394 30.300 -0.115 0.000 0.858 34 R HN 0.377 nan 8.270 nan 0.000 0.435 35 A N 1.608 124.195 122.820 -0.389 0.000 1.902 35 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 35 A C 2.137 179.424 177.584 -0.496 0.000 1.181 35 A CA 1.230 52.874 52.037 -0.655 0.000 0.623 35 A CB -0.352 17.912 19.000 -1.226 0.000 0.818 35 A HN 0.321 nan 8.150 nan 0.000 0.443 36 Q N -0.026 119.474 119.800 -0.499 0.000 2.291 36 Q HA -0.158 4.181 4.340 -0.001 0.000 0.206 36 Q C 1.649 177.560 176.000 -0.148 0.000 0.976 36 Q CA 1.791 57.393 55.803 -0.335 0.000 0.875 36 Q CB -0.243 28.146 28.738 -0.581 0.000 0.927 36 Q HN 0.968 nan 8.270 nan 0.000 0.450 37 K N -0.151 120.162 120.400 -0.144 0.000 2.358 37 K HA 0.122 4.442 4.320 -0.001 0.000 0.197 37 K C -0.184 176.400 176.600 -0.026 0.000 1.025 37 K CA -0.063 56.183 56.287 -0.068 0.000 1.104 37 K CB 0.465 32.922 32.500 -0.073 0.000 0.855 37 K HN -0.203 nan 8.250 nan 0.000 0.531 38 D N 2.861 123.252 120.400 -0.014 0.000 2.359 38 D HA 0.133 4.773 4.640 -0.001 0.000 0.230 38 D C -1.436 174.924 176.300 0.100 0.000 1.118 38 D CA -2.715 51.308 54.000 0.038 0.000 0.844 38 D CB 1.678 42.503 40.800 0.042 0.000 1.059 38 D HN -0.075 nan 8.370 nan 0.000 0.493 39 P HA -0.160 nan 4.420 nan 0.000 0.219 39 P C 0.714 178.064 177.300 0.083 0.000 1.146 39 P CA 0.863 64.006 63.100 0.073 0.000 0.808 39 P CB 0.580 32.306 31.700 0.043 0.000 0.779 40 E N -0.469 119.783 120.200 0.087 0.000 2.072 40 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 40 E C 1.967 178.629 176.600 0.103 0.000 0.985 40 E CA 0.779 57.225 56.400 0.076 0.000 0.801 40 E CB -1.214 28.526 29.700 0.066 0.000 0.750 40 E HN 0.318 nan 8.360 nan 0.000 0.452 41 F N 2.413 122.367 119.950 0.008 0.000 2.134 41 F HA -0.203 4.323 4.527 -0.000 0.000 0.299 41 F C 2.239 178.073 175.800 0.056 0.000 1.097 41 F CA 1.379 59.384 58.000 0.009 0.000 1.264 41 F CB 0.088 39.084 39.000 -0.007 0.000 1.001 41 F HN -0.091 nan 8.300 nan 0.000 0.479 42 Q N 0.774 120.725 119.800 0.253 0.000 2.084 42 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 42 Q C 2.540 178.571 176.000 0.051 0.000 0.978 42 Q CA 1.615 57.531 55.803 0.189 0.000 0.844 42 Q CB -1.342 27.508 28.738 0.186 0.000 0.898 42 Q HN 0.552 nan 8.270 nan 0.000 0.426 43 A N 0.888 123.724 122.820 0.027 0.000 1.902 43 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 43 A C 2.171 179.729 177.584 -0.044 0.000 1.181 43 A CA 1.912 53.944 52.037 -0.008 0.000 0.623 43 A CB -0.522 18.479 19.000 0.000 0.000 0.818 43 A HN 0.370 nan 8.150 nan 0.000 0.443 44 Q N -1.322 118.430 119.800 -0.080 0.000 2.046 44 Q HA -0.154 4.186 4.340 -0.001 0.000 0.200 44 Q C 1.768 177.694 176.000 -0.123 0.000 0.975 44 Q CA 1.927 57.654 55.803 -0.126 0.000 0.836 44 Q CB -0.545 28.083 28.738 -0.183 0.000 0.896 44 Q HN 0.507 nan 8.270 nan 0.000 0.428 45 F N 0.691 120.384 119.950 -0.427 0.000 2.102 45 F HA -0.054 4.472 4.527 -0.000 0.000 0.298 45 F C 2.038 177.711 175.800 -0.213 0.000 1.105 45 F CA 1.403 59.154 58.000 -0.415 0.000 1.239 45 F CB -1.197 37.489 39.000 -0.524 0.000 0.991 45 F HN 0.195 nan 8.300 nan 0.000 0.474 46 A N -0.173 122.558 122.820 -0.147 0.000 1.908 46 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 46 A C 1.991 179.500 177.584 -0.126 0.000 1.181 46 A CA 2.059 53.976 52.037 -0.200 0.000 0.627 46 A CB -1.357 17.571 19.000 -0.120 0.000 0.818 46 A HN 0.496 nan 8.150 nan 0.000 0.445 47 D N -0.390 119.963 120.400 -0.078 0.000 2.123 47 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 47 D C 1.860 178.138 176.300 -0.037 0.000 0.992 47 D CA 1.368 55.336 54.000 -0.052 0.000 0.833 47 D CB -0.154 40.618 40.800 -0.046 0.000 0.954 47 D HN 0.428 nan 8.370 nan 0.000 0.455 48 L N -0.089 121.113 121.223 -0.035 0.000 2.017 48 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 48 L C 2.609 179.509 176.870 0.051 0.000 1.073 48 L CA 0.713 55.559 54.840 0.009 0.000 0.745 48 L CB -0.493 41.564 42.059 -0.003 0.000 0.894 48 L HN 0.234 nan 8.230 nan 0.000 0.432 49 L N -0.117 121.078 121.223 -0.047 0.000 2.046 49 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 49 L C 2.717 179.559 176.870 -0.047 0.000 1.077 49 L CA 1.501 56.293 54.840 -0.080 0.000 0.747 49 L CB -0.487 41.407 42.059 -0.275 0.000 0.896 49 L HN 0.282 nan 8.230 nan 0.000 0.432 50 K N 0.181 120.546 120.400 -0.059 0.000 1.980 50 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 50 K C 1.833 178.420 176.600 -0.022 0.000 1.043 50 K CA 1.520 57.782 56.287 -0.042 0.000 0.938 50 K CB 0.001 32.472 32.500 -0.049 0.000 0.724 50 K HN 0.246 nan 8.250 nan 0.000 0.438 51 N N -0.619 118.077 118.700 -0.006 0.000 2.457 51 N HA -0.117 4.623 4.740 -0.001 0.000 0.180 51 N C 1.346 176.875 175.510 0.031 0.000 1.050 51 N CA 0.842 53.895 53.050 0.005 0.000 0.906 51 N CB 0.117 38.607 38.487 0.006 0.000 0.968 51 N HN 0.337 nan 8.380 nan 0.000 0.445 52 Y N 0.638 120.880 120.300 -0.097 0.000 2.506 52 Y HA 0.383 4.933 4.550 -0.000 0.000 0.287 52 Y C 2.196 177.992 175.900 -0.174 0.000 1.147 52 Y CA 0.627 58.635 58.100 -0.153 0.000 1.241 52 Y CB -0.263 38.101 38.460 -0.161 0.000 1.279 52 Y HN -0.055 nan 8.280 nan 0.000 0.527 53 A N -0.101 122.677 122.820 -0.070 0.000 2.016 53 A HA 0.319 4.639 4.320 -0.001 0.000 0.217 53 A C 1.712 179.266 177.584 -0.052 0.000 1.162 53 A CA 1.179 53.171 52.037 -0.074 0.000 0.662 53 A CB -1.125 17.925 19.000 0.084 0.000 0.812 53 A HN 1.083 nan 8.150 nan 0.000 0.450 54 G N -0.880 107.891 108.800 -0.049 0.000 2.173 54 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.174 54 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.174 54 G C -0.009 174.880 174.900 -0.019 0.000 1.025 54 G CA -0.073 45.006 45.100 -0.035 0.000 0.706 54 G HN 0.543 nan 8.290 nan 0.000 0.499 55 R N 0.560 121.046 120.500 -0.024 0.000 2.500 55 R HA 0.507 4.847 4.340 -0.001 0.000 0.275 55 R C -2.080 174.203 176.300 -0.027 0.000 1.051 55 R CA -1.400 54.685 56.100 -0.026 0.000 1.088 55 R CB 1.101 31.373 30.300 -0.047 0.000 1.063 55 R HN 0.216 nan 8.270 nan 0.000 0.511 56 P HA 0.038 nan 4.420 nan 0.000 0.278 56 P C -0.404 176.897 177.300 0.003 0.000 1.238 56 P CA -0.316 62.778 63.100 -0.010 0.000 0.794 56 P CB 0.853 32.549 31.700 -0.008 0.000 0.955 57 T N -0.951 113.611 114.554 0.014 0.000 2.868 57 T HA 0.520 4.869 4.350 -0.001 0.000 0.292 57 T C 0.572 175.290 174.700 0.030 0.000 1.028 57 T CA -0.746 61.368 62.100 0.024 0.000 1.059 57 T CB 0.464 69.353 68.868 0.035 0.000 0.991 57 T HN 0.542 nan 8.240 nan 0.000 0.531 58 A N 1.388 124.228 122.820 0.033 0.000 2.366 58 A HA 0.554 4.873 4.320 -0.001 0.000 0.249 58 A C -0.162 177.460 177.584 0.064 0.000 1.084 58 A CA -0.676 51.387 52.037 0.043 0.000 0.794 58 A CB -0.084 18.939 19.000 0.038 0.000 1.034 58 A HN 0.893 nan 8.150 nan 0.000 0.491 59 L N 1.515 122.790 121.223 0.088 0.000 2.366 59 L HA 0.412 4.752 4.340 -0.001 0.000 0.266 59 L C -0.199 176.805 176.870 0.223 0.000 1.010 59 L CA 0.259 55.183 54.840 0.140 0.000 0.879 59 L CB 1.158 43.273 42.059 0.093 0.000 1.228 59 L HN 0.613 nan 8.230 nan 0.000 0.439 60 T N 3.821 118.479 114.554 0.172 0.000 2.749 60 T HA 0.220 4.570 4.350 -0.001 0.000 0.295 60 T C -0.037 174.672 174.700 0.015 0.000 0.936 60 T CA -0.287 61.873 62.100 0.100 0.000 1.060 60 T CB 0.610 69.499 68.868 0.036 0.000 0.904 60 T HN 0.427 nan 8.240 nan 0.000 0.500 61 K N 2.609 122.906 120.400 -0.172 0.000 2.312 61 K HA 0.286 4.605 4.320 -0.001 0.000 0.287 61 K C -0.878 175.542 176.600 -0.300 0.000 1.062 61 K CA -0.579 55.333 56.287 -0.625 0.000 0.934 61 K CB 0.180 32.214 32.500 -0.776 0.000 1.027 61 K HN 0.616 nan 8.250 nan 0.000 0.478 62 C N 5.651 124.795 119.300 -0.260 0.000 2.146 62 C HA 0.209 4.668 4.460 -0.001 0.000 0.338 62 C C 1.243 176.149 174.990 -0.141 0.000 1.074 62 C CA -0.670 58.260 59.018 -0.145 0.000 1.527 62 C CB -0.327 27.357 27.740 -0.092 0.000 1.915 62 C HN 0.939 nan 8.230 nan 0.000 0.453 63 Q N 1.189 120.913 119.800 -0.127 0.000 2.123 63 Q HA -0.121 4.219 4.340 -0.001 0.000 0.199 63 Q C 1.664 177.612 176.000 -0.086 0.000 0.966 63 Q CA 1.209 56.948 55.803 -0.106 0.000 0.845 63 Q CB 0.067 28.751 28.738 -0.089 0.000 0.907 63 Q HN 0.681 nan 8.270 nan 0.000 0.439 64 N N 1.432 120.093 118.700 -0.066 0.000 2.061 64 N HA -0.174 4.565 4.740 -0.001 0.000 0.193 64 N C 1.914 177.345 175.510 -0.132 0.000 1.030 64 N CA 1.478 54.492 53.050 -0.060 0.000 0.856 64 N CB -0.387 38.108 38.487 0.013 0.000 1.023 64 N HN 0.445 nan 8.380 nan 0.000 0.424 65 I N -1.510 118.994 120.570 -0.110 0.000 2.614 65 I HA -0.063 4.107 4.170 -0.001 0.000 0.258 65 I C 1.323 177.353 176.117 -0.146 0.000 1.189 65 I CA 1.478 62.687 61.300 -0.152 0.000 1.462 65 I CB -0.692 37.265 38.000 -0.071 0.000 1.092 65 I HN 0.063 nan 8.210 nan 0.000 0.442 66 T N -1.276 113.209 114.554 -0.116 0.000 3.134 66 T HA 0.569 4.919 4.350 -0.001 0.000 0.260 66 T C 0.813 175.458 174.700 -0.091 0.000 1.027 66 T CA -0.005 62.037 62.100 -0.098 0.000 0.913 66 T CB -0.209 68.609 68.868 -0.083 0.000 1.046 66 T HN 0.352 nan 8.240 nan 0.000 0.553 67 A N 0.623 123.382 122.820 -0.101 0.000 2.540 67 A HA 0.532 4.852 4.320 -0.001 0.000 0.239 67 A C 1.697 179.237 177.584 -0.074 0.000 1.061 67 A CA 0.367 52.355 52.037 -0.082 0.000 0.758 67 A CB -1.052 17.898 19.000 -0.083 0.000 0.991 67 A HN 1.572 nan 8.150 nan 0.000 0.502 68 G N 1.313 110.079 108.800 -0.056 0.000 2.159 68 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.256 68 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.256 68 G C 0.449 175.322 174.900 -0.045 0.000 0.977 68 G CA 1.184 46.256 45.100 -0.048 0.000 0.652 68 G HN 2.421 nan 8.290 nan 0.000 0.531 69 T N -3.776 110.749 114.554 -0.048 0.000 2.887 69 T HA 0.710 5.060 4.350 -0.001 0.000 0.292 69 T C 0.605 175.282 174.700 -0.038 0.000 1.087 69 T CA -0.659 61.415 62.100 -0.043 0.000 1.009 69 T CB 1.696 70.534 68.868 -0.050 0.000 1.203 69 T HN 0.097 nan 8.240 nan 0.000 0.518 70 R N 0.121 120.602 120.500 -0.032 0.000 2.391 70 R HA 0.223 4.563 4.340 -0.001 0.000 0.249 70 R C -0.055 176.230 176.300 -0.025 0.000 0.957 70 R CA -0.154 55.930 56.100 -0.026 0.000 1.093 70 R CB 0.043 30.331 30.300 -0.021 0.000 1.156 70 R HN 0.570 nan 8.270 nan 0.000 0.526 71 T N 0.950 115.485 114.554 -0.032 0.000 2.806 71 T HA 0.181 4.531 4.350 -0.001 0.000 0.290 71 T C 0.075 174.756 174.700 -0.032 0.000 0.966 71 T CA 0.194 62.276 62.100 -0.030 0.000 1.060 71 T CB 1.824 70.669 68.868 -0.039 0.000 0.927 71 T HN -0.088 nan 8.240 nan 0.000 0.485 72 T N 4.287 118.833 114.554 -0.013 0.000 2.772 72 T HA 0.518 4.867 4.350 -0.001 0.000 0.288 72 T C -0.745 173.955 174.700 -0.001 0.000 0.994 72 T CA -0.544 61.543 62.100 -0.021 0.000 0.951 72 T CB 0.687 69.575 68.868 0.032 0.000 0.933 72 T HN 0.273 nan 8.240 nan 0.000 0.447 73 L N 4.364 125.542 121.223 -0.076 0.000 2.329 73 L HA 0.693 5.033 4.340 -0.001 0.000 0.279 73 L C -1.704 175.085 176.870 -0.136 0.000 1.014 73 L CA -0.687 54.131 54.840 -0.036 0.000 0.814 73 L CB 1.034 43.068 42.059 -0.042 0.000 1.257 73 L HN 0.584 nan 8.230 nan 0.000 0.424 74 Y N 4.296 124.594 120.300 -0.004 0.000 2.462 74 Y HA 0.643 5.193 4.550 -0.000 0.000 0.346 74 Y C -0.784 175.123 175.900 0.011 0.000 0.976 74 Y CA -0.645 57.457 58.100 0.005 0.000 1.044 74 Y CB 2.102 40.568 38.460 0.010 0.000 1.230 74 Y HN 0.369 nan 8.280 nan 0.000 0.455 75 L N 3.495 124.819 121.223 0.169 0.000 2.325 75 L HA 0.452 4.792 4.340 -0.001 0.000 0.281 75 L C -0.605 176.333 176.870 0.113 0.000 1.004 75 L CA -1.224 53.681 54.840 0.108 0.000 0.823 75 L CB 1.627 43.720 42.059 0.056 0.000 1.236 75 L HN 0.392 nan 8.230 nan 0.000 0.415 76 K N 3.792 124.251 120.400 0.098 0.000 2.349 76 K HA 0.129 4.449 4.320 -0.001 0.000 0.289 76 K C 0.013 176.653 176.600 0.068 0.000 1.064 76 K CA -0.095 56.243 56.287 0.086 0.000 0.947 76 K CB 0.411 32.962 32.500 0.086 0.000 1.007 76 K HN 0.261 nan 8.250 nan 0.000 0.478 77 R N 4.441 124.978 120.500 0.062 0.000 4.164 77 R HA 0.031 4.371 4.340 -0.001 0.000 0.195 77 R C -0.117 176.212 176.300 0.048 0.000 1.712 77 R CA -0.043 56.086 56.100 0.048 0.000 1.457 77 R CB -0.051 30.273 30.300 0.040 0.000 1.387 77 R HN 0.637 nan 8.270 nan 0.000 0.785 78 E N 0.930 121.165 120.200 0.058 0.000 2.427 78 E HA -0.113 4.237 4.350 -0.001 0.000 0.196 78 E C 1.013 177.653 176.600 0.067 0.000 1.028 78 E CA 0.562 57.008 56.400 0.075 0.000 0.864 78 E CB 0.246 30.011 29.700 0.108 0.000 0.813 78 E HN 0.518 nan 8.360 nan 0.000 0.514 79 D N 0.201 120.631 120.400 0.050 0.000 2.312 79 D HA -0.147 4.493 4.640 -0.001 0.000 0.211 79 D C 1.601 177.913 176.300 0.019 0.000 0.964 79 D CA 0.412 54.433 54.000 0.036 0.000 0.877 79 D CB -0.201 40.615 40.800 0.025 0.000 0.924 79 D HN 0.247 nan 8.370 nan 0.000 0.515 80 L N -0.113 121.122 121.223 0.020 0.000 2.592 80 L HA 0.199 4.539 4.340 -0.001 0.000 0.227 80 L C 0.776 177.653 176.870 0.011 0.000 1.127 80 L CA -0.481 54.365 54.840 0.010 0.000 0.884 80 L CB 0.008 42.074 42.059 0.011 0.000 1.065 80 L HN -0.000 nan 8.230 nan 0.000 0.457 81 L N -0.033 121.202 121.223 0.021 0.000 2.417 81 L HA 0.135 4.475 4.340 -0.001 0.000 0.268 81 L C 0.549 177.426 176.870 0.011 0.000 1.158 81 L CA -0.127 54.730 54.840 0.028 0.000 0.819 81 L CB 0.406 42.494 42.059 0.048 0.000 1.112 81 L HN 0.066 nan 8.230 nan 0.000 0.458 82 H N 3.628 122.649 119.070 -0.082 0.000 3.157 82 H HA 0.360 4.916 4.556 -0.001 0.000 0.299 82 H C 1.026 176.310 175.328 -0.072 0.000 0.961 82 H CA 1.138 57.107 56.048 -0.132 0.000 1.428 82 H CB 0.269 29.855 29.762 -0.293 0.000 1.459 82 H HN 0.792 nan 8.280 nan 0.000 0.566 83 G N 2.351 110.826 108.800 -0.541 0.000 2.238 83 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.217 83 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.217 83 G C 1.218 176.021 174.900 -0.161 0.000 0.996 83 G CA 0.537 45.422 45.100 -0.358 0.000 0.632 83 G HN 1.835 nan 8.290 nan 0.000 0.503 84 G N -0.846 107.892 108.800 -0.102 0.000 2.213 84 G HA2 0.347 4.306 3.960 -0.001 0.000 0.236 84 G HA3 0.347 4.306 3.960 -0.001 0.000 0.236 84 G C 0.672 175.576 174.900 0.008 0.000 0.991 84 G CA 1.240 46.318 45.100 -0.038 0.000 0.629 84 G HN 2.504 nan 8.290 nan 0.000 0.517 85 A N -0.942 121.883 122.820 0.008 0.000 2.583 85 A HA 0.731 5.051 4.320 -0.001 0.000 0.289 85 A C 0.880 178.498 177.584 0.056 0.000 1.151 85 A CA 0.646 52.725 52.037 0.071 0.000 0.695 85 A CB 0.103 19.144 19.000 0.069 0.000 1.290 85 A HN 1.103 nan 8.150 nan 0.000 0.419 86 H N 0.216 119.305 119.070 0.033 0.000 2.489 86 H HA -0.035 4.520 4.556 -0.001 0.000 0.293 86 H C 1.126 176.495 175.328 0.069 0.000 1.066 86 H CA 1.709 57.786 56.048 0.048 0.000 1.305 86 H CB -0.259 29.528 29.762 0.041 0.000 1.386 86 H HN 0.701 nan 8.280 nan 0.000 0.551 87 K N 0.349 120.295 120.400 -0.756 0.000 2.144 87 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 87 K C 2.142 178.684 176.600 -0.096 0.000 1.047 87 K CA 2.195 58.218 56.287 -0.440 0.000 0.927 87 K CB -0.076 32.250 32.500 -0.290 0.000 0.716 87 K HN 0.342 nan 8.250 nan 0.000 0.454 88 T N 1.374 115.908 114.554 -0.034 0.000 2.699 88 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 88 T C 1.451 176.233 174.700 0.135 0.000 1.036 88 T CA 1.417 63.562 62.100 0.075 0.000 1.147 88 T CB -0.297 68.635 68.868 0.107 0.000 0.862 88 T HN 0.289 nan 8.240 nan 0.000 0.446 89 N N 1.777 120.558 118.700 0.134 0.000 2.018 89 N HA -0.189 4.551 4.740 -0.001 0.000 0.196 89 N C 2.126 177.836 175.510 0.334 0.000 1.043 89 N CA 1.992 55.166 53.050 0.206 0.000 0.856 89 N CB -0.548 38.049 38.487 0.184 0.000 1.042 89 N HN 0.684 nan 8.380 nan 0.000 0.423 90 Q N 0.715 120.689 119.800 0.290 0.000 2.123 90 Q HA 0.054 4.394 4.340 -0.001 0.000 0.199 90 Q C 1.936 178.071 176.000 0.226 0.000 0.966 90 Q CA 0.985 56.999 55.803 0.352 0.000 0.845 90 Q CB -0.654 28.273 28.738 0.315 0.000 0.907 90 Q HN 0.015 nan 8.270 nan 0.000 0.439 91 V N 0.729 120.739 119.914 0.161 0.000 2.469 91 V HA -0.219 3.901 4.120 -0.001 0.000 0.251 91 V C 2.130 178.257 176.094 0.056 0.000 1.064 91 V CA 1.603 63.968 62.300 0.107 0.000 1.066 91 V CB -0.324 31.540 31.823 0.068 0.000 0.667 91 V HN 0.456 nan 8.190 nan 0.000 0.461 92 L N -0.638 120.628 121.223 0.071 0.000 2.131 92 L HA 0.024 4.363 4.340 -0.001 0.000 0.206 92 L C 2.567 179.277 176.870 -0.267 0.000 1.087 92 L CA 1.472 56.317 54.840 0.009 0.000 0.767 92 L CB -0.995 41.172 42.059 0.180 0.000 0.917 92 L HN 0.444 nan 8.230 nan 0.000 0.441 93 G N -1.092 107.343 108.800 -0.609 0.000 2.408 93 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 93 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 93 G C 1.496 176.031 174.900 -0.608 0.000 1.150 93 G CA 0.151 44.282 45.100 -1.616 0.000 0.776 93 G HN 0.321 nan 8.290 nan 0.000 0.542 94 Q N 0.026 119.786 119.800 -0.067 0.000 2.119 94 Q HA 0.012 4.352 4.340 -0.001 0.000 0.201 94 Q C 3.020 179.057 176.000 0.061 0.000 0.972 94 Q CA 1.056 56.976 55.803 0.196 0.000 0.847 94 Q CB -0.191 28.741 28.738 0.325 0.000 0.903 94 Q HN 0.482 nan 8.270 nan 0.000 0.433 95 A N 0.916 123.741 122.820 0.007 0.000 1.902 95 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 95 A C 2.027 179.589 177.584 -0.038 0.000 1.181 95 A CA 0.949 52.985 52.037 -0.001 0.000 0.623 95 A CB -0.604 18.376 19.000 -0.034 0.000 0.818 95 A HN 0.285 nan 8.150 nan 0.000 0.443 96 L N -1.190 119.974 121.223 -0.098 0.000 2.201 96 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 96 L C 2.463 179.420 176.870 0.145 0.000 1.105 96 L CA 0.590 55.393 54.840 -0.062 0.000 0.775 96 L CB -0.370 41.494 42.059 -0.326 0.000 0.913 96 L HN 0.364 nan 8.230 nan 0.000 0.440 97 L N -0.130 121.174 121.223 0.134 0.000 2.095 97 L HA -0.036 4.303 4.340 -0.001 0.000 0.204 97 L C 2.667 179.496 176.870 -0.070 0.000 1.080 97 L CA 1.817 56.702 54.840 0.076 0.000 0.759 97 L CB -0.729 41.371 42.059 0.068 0.000 0.914 97 L HN 0.116 nan 8.230 nan 0.000 0.439 98 A N -0.761 121.972 122.820 -0.147 0.000 1.933 98 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 98 A C 2.303 179.892 177.584 0.009 0.000 1.175 98 A CA 1.826 53.804 52.037 -0.099 0.000 0.628 98 A CB -0.424 18.594 19.000 0.029 0.000 0.814 98 A HN 0.447 nan 8.150 nan 0.000 0.444 99 K N -0.817 119.594 120.400 0.017 0.000 2.057 99 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 99 K C 2.315 178.938 176.600 0.038 0.000 1.050 99 K CA 1.333 57.636 56.287 0.027 0.000 0.935 99 K CB -0.184 32.324 32.500 0.014 0.000 0.715 99 K HN 0.523 nan 8.250 nan 0.000 0.439 100 R N 1.207 121.740 120.500 0.055 0.000 2.127 100 R HA -0.063 4.277 4.340 -0.001 0.000 0.238 100 R C 1.704 178.019 176.300 0.025 0.000 1.134 100 R CA 1.315 57.446 56.100 0.051 0.000 0.975 100 R CB -0.043 30.288 30.300 0.053 0.000 0.865 100 R HN 0.131 nan 8.270 nan 0.000 0.447 101 M N -0.148 119.466 119.600 0.023 0.000 2.563 101 M HA 0.173 4.653 4.480 -0.001 0.000 0.231 101 M C 0.781 177.108 176.300 0.046 0.000 1.136 101 M CA 0.736 56.056 55.300 0.034 0.000 1.026 101 M CB 0.865 33.494 32.600 0.048 0.000 1.597 101 M HN 0.508 nan 8.290 nan 0.000 0.495 102 G N 1.886 110.709 108.800 0.039 0.000 2.179 102 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.257 102 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.257 102 G C -0.107 174.822 174.900 0.049 0.000 1.010 102 G CA 0.224 45.347 45.100 0.037 0.000 0.736 102 G HN 0.467 nan 8.290 nan 0.000 0.513 103 K N -0.019 120.421 120.400 0.067 0.000 2.118 103 K HA 0.555 4.875 4.320 -0.001 0.000 0.267 103 K C 1.266 177.911 176.600 0.074 0.000 0.991 103 K CA 0.091 56.434 56.287 0.092 0.000 0.916 103 K CB 1.366 33.958 32.500 0.153 0.000 1.041 103 K HN 0.340 nan 8.250 nan 0.000 0.455 104 S N 0.358 116.101 115.700 0.072 0.000 2.578 104 S HA 0.117 4.587 4.470 -0.001 0.000 0.228 104 S C 0.076 174.711 174.600 0.058 0.000 1.022 104 S CA -0.399 57.832 58.200 0.052 0.000 0.967 104 S CB 0.280 63.501 63.200 0.036 0.000 0.914 104 S HN 0.577 nan 8.310 nan 0.000 0.515 105 E N 0.617 120.870 120.200 0.088 0.000 2.263 105 E HA 0.651 5.000 4.350 -0.001 0.000 0.264 105 E C -1.192 175.479 176.600 0.119 0.000 0.923 105 E CA -0.776 55.678 56.400 0.090 0.000 0.802 105 E CB 1.498 31.257 29.700 0.098 0.000 1.228 105 E HN 0.142 nan 8.360 nan 0.000 0.417 106 I N 2.437 123.056 120.570 0.081 0.000 2.582 106 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 106 I C -0.724 175.411 176.117 0.031 0.000 1.066 106 I CA -0.478 60.856 61.300 0.057 0.000 1.053 106 I CB 1.460 39.473 38.000 0.022 0.000 1.241 106 I HN 0.504 nan 8.210 nan 0.000 0.421 107 I N 4.455 125.033 120.570 0.013 0.000 2.474 107 I HA 0.825 4.995 4.170 -0.001 0.000 0.294 107 I C 0.065 176.192 176.117 0.018 0.000 1.005 107 I CA -0.386 60.966 61.300 0.086 0.000 1.113 107 I CB 2.121 40.239 38.000 0.197 0.000 1.289 107 I HN 0.731 nan 8.210 nan 0.000 0.436 108 A N 5.008 127.876 122.820 0.080 0.000 2.515 108 A HA 0.896 5.216 4.320 -0.001 0.000 0.299 108 A C -1.612 176.067 177.584 0.158 0.000 1.179 108 A CA -0.441 51.609 52.037 0.021 0.000 0.656 108 A CB 2.179 21.102 19.000 -0.130 0.000 1.306 108 A HN 0.688 nan 8.150 nan 0.000 0.459 109 E N -0.375 119.904 120.200 0.131 0.000 2.390 109 E HA 0.659 5.008 4.350 -0.001 0.000 0.280 109 E C -1.568 175.090 176.600 0.097 0.000 0.992 109 E CA -0.285 56.201 56.400 0.142 0.000 0.790 109 E CB 1.536 31.337 29.700 0.168 0.000 1.248 109 E HN 0.944 nan 8.360 nan 0.000 0.447 110 T N -0.307 114.285 114.554 0.063 0.000 2.864 110 T HA 0.719 5.069 4.350 -0.001 0.000 0.299 110 T C 0.323 175.036 174.700 0.021 0.000 1.166 110 T CA -0.341 61.782 62.100 0.038 0.000 1.007 110 T CB 1.671 70.554 68.868 0.025 0.000 1.219 110 T HN 0.607 nan 8.240 nan 0.000 0.506 111 G N 0.004 108.808 108.800 0.006 0.000 2.613 111 G HA2 0.448 4.408 3.960 -0.001 0.000 0.218 111 G HA3 0.448 4.408 3.960 -0.001 0.000 0.218 111 G C 1.435 176.339 174.900 0.007 0.000 1.508 111 G CA 0.260 45.363 45.100 0.006 0.000 0.788 111 G HN 0.927 nan 8.290 nan 0.000 0.603 112 A N -0.268 122.552 122.820 0.001 0.000 2.209 112 A HA 0.410 4.730 4.320 -0.001 0.000 0.212 112 A C 2.113 179.705 177.584 0.013 0.000 1.158 112 A CA 1.631 53.672 52.037 0.006 0.000 0.742 112 A CB -0.666 18.334 19.000 0.001 0.000 0.790 112 A HN 1.913 nan 8.150 nan 0.000 0.472 113 G N -1.205 107.602 108.800 0.011 0.000 2.268 113 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.240 113 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.240 113 G C 1.134 176.034 174.900 -0.001 0.000 1.010 113 G CA 1.086 46.190 45.100 0.007 0.000 0.618 113 G HN 0.608 nan 8.290 nan 0.000 0.516 114 Q N 0.480 120.284 119.800 0.008 0.000 2.096 114 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 114 Q C 2.001 178.000 176.000 -0.000 0.000 0.982 114 Q CA 2.818 58.621 55.803 0.000 0.000 0.850 114 Q CB -0.602 28.141 28.738 0.007 0.000 0.901 114 Q HN 0.828 nan 8.270 nan 0.000 0.422 115 H N -1.147 117.873 119.070 -0.083 0.000 2.428 115 H HA 0.085 4.641 4.556 -0.001 0.000 0.296 115 H C 1.663 176.938 175.328 -0.090 0.000 1.062 115 H CA 1.776 57.761 56.048 -0.106 0.000 1.350 115 H CB -0.452 29.227 29.762 -0.138 0.000 1.403 115 H HN 0.357 nan 8.280 nan 0.000 0.533 116 G N -0.142 108.562 108.800 -0.160 0.000 2.418 116 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 116 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 116 G C 1.799 176.595 174.900 -0.173 0.000 1.158 116 G CA 1.142 46.130 45.100 -0.188 0.000 0.771 116 G HN 0.370 nan 8.290 nan 0.000 0.545 117 V N 1.604 121.449 119.914 -0.115 0.000 2.295 117 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 117 V C 3.323 179.357 176.094 -0.100 0.000 1.049 117 V CA 2.049 64.295 62.300 -0.089 0.000 1.024 117 V CB -0.934 30.853 31.823 -0.061 0.000 0.648 117 V HN 0.472 nan 8.190 nan 0.000 0.447 118 A N -0.339 122.407 122.820 -0.124 0.000 1.902 118 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 118 A C 2.487 179.992 177.584 -0.132 0.000 1.181 118 A CA 2.187 54.166 52.037 -0.098 0.000 0.623 118 A CB -0.676 18.278 19.000 -0.077 0.000 0.818 118 A HN 0.507 nan 8.150 nan 0.000 0.443 119 S N -0.058 115.471 115.700 -0.285 0.000 2.356 119 S HA -0.043 4.427 4.470 -0.001 0.000 0.223 119 S C 2.327 176.841 174.600 -0.142 0.000 1.032 119 S CA 1.219 59.255 58.200 -0.272 0.000 1.005 119 S CB -0.486 62.455 63.200 -0.431 0.000 0.867 119 S HN 0.796 nan 8.310 nan 0.000 0.449 120 A N 1.941 124.684 122.820 -0.127 0.000 1.902 120 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 120 A C 2.199 179.761 177.584 -0.037 0.000 1.181 120 A CA 1.671 53.660 52.037 -0.080 0.000 0.623 120 A CB -0.790 18.162 19.000 -0.081 0.000 0.818 120 A HN 0.527 nan 8.150 nan 0.000 0.443 121 L N -1.662 119.557 121.223 -0.006 0.000 2.093 121 L HA 0.122 4.461 4.340 -0.001 0.000 0.208 121 L C 2.382 179.293 176.870 0.068 0.000 1.085 121 L CA 2.161 57.048 54.840 0.079 0.000 0.755 121 L CB -1.332 40.829 42.059 0.171 0.000 0.904 121 L HN 0.183 nan 8.230 nan 0.000 0.435 122 A N -0.010 122.827 122.820 0.027 0.000 1.873 122 A HA -0.106 4.214 4.320 -0.001 0.000 0.215 122 A C 2.410 179.959 177.584 -0.059 0.000 1.186 122 A CA 1.847 53.870 52.037 -0.022 0.000 0.616 122 A CB -1.040 17.953 19.000 -0.011 0.000 0.823 122 A HN 0.547 nan 8.150 nan 0.000 0.442 123 S N 0.126 115.799 115.700 -0.045 0.000 2.368 123 S HA -0.056 4.413 4.470 -0.001 0.000 0.225 123 S C 2.287 176.859 174.600 -0.046 0.000 1.030 123 S CA 1.227 59.403 58.200 -0.041 0.000 0.999 123 S CB -0.483 62.695 63.200 -0.037 0.000 0.844 123 S HN 0.790 nan 8.310 nan 0.000 0.459 124 A N 1.201 123.996 122.820 -0.041 0.000 1.930 124 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 124 A C 2.124 179.674 177.584 -0.056 0.000 1.175 124 A CA 1.251 53.265 52.037 -0.037 0.000 0.627 124 A CB -0.606 18.381 19.000 -0.021 0.000 0.815 124 A HN 0.423 nan 8.150 nan 0.000 0.443 125 L N -0.739 120.430 121.223 -0.090 0.000 2.093 125 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 125 L C 1.539 178.309 176.870 -0.167 0.000 1.085 125 L CA 1.644 56.377 54.840 -0.178 0.000 0.755 125 L CB -0.180 41.642 42.059 -0.395 0.000 0.904 125 L HN 0.335 nan 8.230 nan 0.000 0.435 126 L N -0.133 121.009 121.223 -0.135 0.000 2.791 126 L HA 0.362 4.702 4.340 -0.001 0.000 0.239 126 L C 1.081 177.912 176.870 -0.065 0.000 1.203 126 L CA 0.237 55.012 54.840 -0.108 0.000 1.002 126 L CB -0.591 41.403 42.059 -0.109 0.000 1.295 126 L HN 0.441 nan 8.230 nan 0.000 0.504 127 G N 1.185 109.951 108.800 -0.056 0.000 2.273 127 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 127 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 127 G C -0.132 174.755 174.900 -0.021 0.000 1.047 127 G CA 0.095 45.174 45.100 -0.035 0.000 0.869 127 G HN 0.292 nan 8.290 nan 0.000 0.502 128 L N -0.617 120.594 121.223 -0.020 0.000 2.325 128 L HA 0.493 4.832 4.340 -0.001 0.000 0.278 128 L C 0.655 177.522 176.870 -0.005 0.000 1.023 128 L CA -1.024 53.815 54.840 -0.003 0.000 0.811 128 L CB 1.552 43.614 42.059 0.006 0.000 1.249 128 L HN 0.039 nan 8.230 nan 0.000 0.431 129 K N 1.952 122.356 120.400 0.006 0.000 2.312 129 K HA 0.309 4.628 4.320 -0.001 0.000 0.287 129 K C -0.816 175.784 176.600 0.000 0.000 1.062 129 K CA -0.330 55.957 56.287 0.000 0.000 0.934 129 K CB 1.248 33.753 32.500 0.009 0.000 1.027 129 K HN 0.469 nan 8.250 nan 0.000 0.478 130 C N 4.884 124.172 119.300 -0.020 0.000 2.345 130 C HA 0.464 4.924 4.460 -0.001 0.000 0.323 130 C C -0.515 174.442 174.990 -0.054 0.000 1.276 130 C CA -0.757 58.241 59.018 -0.033 0.000 1.543 130 C CB -0.043 27.667 27.740 -0.051 0.000 2.211 130 C HN 0.973 nan 8.230 nan 0.000 0.493 131 R N 5.689 126.155 120.500 -0.057 0.000 2.562 131 R HA 0.835 5.174 4.340 -0.001 0.000 0.298 131 R C -1.489 174.726 176.300 -0.141 0.000 0.961 131 R CA -0.711 55.315 56.100 -0.123 0.000 0.881 131 R CB 1.081 31.298 30.300 -0.138 0.000 1.159 131 R HN 0.680 nan 8.270 nan 0.000 0.450 132 I N 3.047 123.496 120.570 -0.202 0.000 2.436 132 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 132 I C -0.989 175.015 176.117 -0.189 0.000 1.010 132 I CA -1.186 60.037 61.300 -0.129 0.000 1.098 132 I CB 1.680 39.623 38.000 -0.095 0.000 1.266 132 I HN 0.557 nan 8.210 nan 0.000 0.434 133 Y N 6.362 126.667 120.300 0.007 0.000 2.326 133 Y HA 0.587 5.136 4.550 -0.001 0.000 0.337 133 Y C 0.152 176.052 175.900 -0.001 0.000 1.023 133 Y CA -0.266 57.840 58.100 0.010 0.000 1.143 133 Y CB 1.579 40.053 38.460 0.024 0.000 1.183 133 Y HN 0.444 nan 8.280 nan 0.000 0.485 134 M N 2.170 121.842 119.600 0.119 0.000 2.378 134 M HA 0.568 5.047 4.480 -0.001 0.000 0.289 134 M C -0.282 176.027 176.300 0.015 0.000 1.136 134 M CA -0.663 54.669 55.300 0.054 0.000 0.917 134 M CB 1.645 34.255 32.600 0.016 0.000 1.669 134 M HN 0.800 nan 8.290 nan 0.000 0.461 135 G N 1.832 110.633 108.800 0.001 0.000 2.406 135 G HA2 0.420 4.380 3.960 -0.001 0.000 0.251 135 G HA3 0.420 4.380 3.960 -0.001 0.000 0.251 135 G C 0.786 175.629 174.900 -0.095 0.000 1.271 135 G CA 0.220 45.290 45.100 -0.050 0.000 0.859 135 G HN 1.068 nan 8.290 nan 0.000 0.540 136 A N 2.809 125.495 122.820 -0.223 0.000 1.915 136 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 136 A C 2.437 179.989 177.584 -0.054 0.000 1.198 136 A CA 2.318 54.240 52.037 -0.193 0.000 0.647 136 A CB -0.379 18.434 19.000 -0.313 0.000 0.825 136 A HN 0.574 nan 8.150 nan 0.000 0.456 137 K N 0.150 120.532 120.400 -0.029 0.000 2.113 137 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 137 K C 1.525 178.129 176.600 0.008 0.000 1.047 137 K CA 1.704 57.995 56.287 0.006 0.000 0.928 137 K CB -0.327 32.185 32.500 0.019 0.000 0.716 137 K HN 0.577 nan 8.250 nan 0.000 0.446 138 D N -0.520 119.880 120.400 0.001 0.000 2.213 138 D HA -0.048 4.592 4.640 -0.001 0.000 0.205 138 D C 1.858 178.161 176.300 0.005 0.000 0.961 138 D CA 0.552 54.556 54.000 0.007 0.000 0.853 138 D CB -0.003 40.803 40.800 0.009 0.000 0.967 138 D HN -0.098 nan 8.370 nan 0.000 0.496 139 V N 2.074 121.985 119.914 -0.005 0.000 2.214 139 V HA -0.290 3.829 4.120 -0.001 0.000 0.245 139 V C 2.484 178.585 176.094 0.011 0.000 1.047 139 V CA 2.435 64.736 62.300 0.002 0.000 0.998 139 V CB -0.734 31.085 31.823 -0.008 0.000 0.633 139 V HN 0.266 nan 8.190 nan 0.000 0.446 140 E N 0.460 120.667 120.200 0.011 0.000 2.401 140 E HA -0.221 4.129 4.350 -0.001 0.000 0.199 140 E C 1.988 178.593 176.600 0.008 0.000 1.023 140 E CA 1.471 57.878 56.400 0.012 0.000 0.859 140 E CB -0.314 29.397 29.700 0.018 0.000 0.780 140 E HN 0.543 nan 8.360 nan 0.000 0.523 141 R N -0.504 120.003 120.500 0.011 0.000 2.175 141 R HA 0.168 4.507 4.340 -0.001 0.000 0.202 141 R C 0.840 177.149 176.300 0.014 0.000 1.018 141 R CA 0.526 56.633 56.100 0.011 0.000 1.029 141 R CB 0.351 30.662 30.300 0.018 0.000 0.959 141 R HN 0.139 nan 8.270 nan 0.000 0.480 142 Q N 0.316 120.127 119.800 0.018 0.000 2.341 142 Q HA 0.240 4.580 4.340 -0.001 0.000 0.325 142 Q C 0.643 176.661 176.000 0.031 0.000 0.920 142 Q CA -0.016 55.802 55.803 0.025 0.000 1.065 142 Q CB 1.368 30.120 28.738 0.025 0.000 1.218 142 Q HN 0.110 nan 8.270 nan 0.000 0.434 143 S N 1.550 117.263 115.700 0.022 0.000 2.380 143 S HA -0.160 4.310 4.470 -0.001 0.000 0.229 143 S C -0.746 173.891 174.600 0.062 0.000 1.043 143 S CA 1.463 59.680 58.200 0.028 0.000 1.038 143 S CB -0.905 62.291 63.200 -0.007 0.000 0.872 143 S HN 0.382 nan 8.310 nan 0.000 0.456 144 P HA -0.052 nan 4.420 nan 0.000 0.214 144 P C 0.830 178.205 177.300 0.124 0.000 1.163 144 P CA 1.171 64.331 63.100 0.100 0.000 0.883 144 P CB -0.167 31.584 31.700 0.086 0.000 0.788 145 N N -1.085 117.662 118.700 0.078 0.000 2.223 145 N HA -0.103 4.637 4.740 -0.001 0.000 0.185 145 N C 1.478 177.018 175.510 0.049 0.000 1.016 145 N CA 0.597 53.678 53.050 0.052 0.000 0.863 145 N CB -0.409 38.095 38.487 0.029 0.000 0.983 145 N HN -0.073 nan 8.380 nan 0.000 0.429 146 V N 0.475 120.431 119.914 0.070 0.000 2.307 146 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 146 V C 1.787 177.948 176.094 0.112 0.000 1.045 146 V CA 1.370 63.710 62.300 0.067 0.000 1.024 146 V CB -0.641 31.222 31.823 0.067 0.000 0.651 146 V HN 0.276 nan 8.190 nan 0.000 0.449 147 F N 1.224 121.168 119.950 -0.010 0.000 2.134 147 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 147 F C 2.514 178.309 175.800 -0.008 0.000 1.097 147 F CA 1.781 59.776 58.000 -0.008 0.000 1.264 147 F CB -0.349 38.649 39.000 -0.004 0.000 1.001 147 F HN -0.056 nan 8.300 nan 0.000 0.479 148 R N -0.079 120.429 120.500 0.013 0.000 2.094 148 R HA -0.211 4.129 4.340 -0.001 0.000 0.239 148 R C 2.383 178.611 176.300 -0.120 0.000 1.137 148 R CA 2.388 58.440 56.100 -0.079 0.000 0.943 148 R CB -0.462 29.835 30.300 -0.005 0.000 0.850 148 R HN 0.321 nan 8.270 nan 0.000 0.433 149 M N -0.543 119.012 119.600 -0.076 0.000 2.065 149 M HA -0.210 4.270 4.480 -0.001 0.000 0.259 149 M C 2.257 178.494 176.300 -0.106 0.000 1.069 149 M CA 1.871 57.123 55.300 -0.081 0.000 1.110 149 M CB -0.298 32.266 32.600 -0.061 0.000 1.328 149 M HN 0.095 nan 8.290 nan 0.000 0.405 150 R N 0.292 120.722 120.500 -0.116 0.000 2.096 150 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 150 R C 2.155 178.338 176.300 -0.195 0.000 1.127 150 R CA 1.135 57.159 56.100 -0.127 0.000 0.968 150 R CB -0.583 29.666 30.300 -0.086 0.000 0.861 150 R HN 0.391 nan 8.270 nan 0.000 0.440 151 L N 0.277 121.303 121.223 -0.328 0.000 2.127 151 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 151 L C 1.984 178.746 176.870 -0.180 0.000 1.089 151 L CA 1.246 55.879 54.840 -0.345 0.000 0.757 151 L CB -0.147 41.632 42.059 -0.467 0.000 0.899 151 L HN 0.258 nan 8.230 nan 0.000 0.434 152 M N -0.889 118.629 119.600 -0.136 0.000 2.608 152 M HA 0.144 4.624 4.480 -0.001 0.000 0.224 152 M C 1.278 177.538 176.300 -0.067 0.000 1.204 152 M CA 0.547 55.800 55.300 -0.078 0.000 0.984 152 M CB 0.245 32.814 32.600 -0.052 0.000 1.691 152 M HN 0.372 nan 8.290 nan 0.000 0.469 153 G N 0.546 109.299 108.800 -0.079 0.000 2.184 153 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.264 153 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.264 153 G C 0.299 175.163 174.900 -0.059 0.000 0.975 153 G CA 0.183 45.247 45.100 -0.062 0.000 0.642 153 G HN 0.695 nan 8.290 nan 0.000 0.536 154 A N 0.049 122.829 122.820 -0.067 0.000 2.386 154 A HA 0.571 4.891 4.320 -0.001 0.000 0.248 154 A C 0.520 178.062 177.584 -0.070 0.000 1.082 154 A CA 0.720 52.715 52.037 -0.069 0.000 0.789 154 A CB 0.398 19.351 19.000 -0.079 0.000 1.025 154 A HN 0.761 nan 8.150 nan 0.000 0.490 155 E N 1.882 122.035 120.200 -0.078 0.000 2.081 155 E HA 0.449 4.799 4.350 -0.001 0.000 0.276 155 E C -1.422 175.106 176.600 -0.119 0.000 0.950 155 E CA -0.490 55.859 56.400 -0.085 0.000 0.776 155 E CB 0.860 30.509 29.700 -0.085 0.000 1.094 155 E HN 0.350 nan 8.360 nan 0.000 0.402 156 V N 6.953 126.810 119.914 -0.096 0.000 2.385 156 V HA 0.256 4.375 4.120 -0.001 0.000 0.269 156 V C 0.155 176.181 176.094 -0.114 0.000 1.043 156 V CA -0.378 61.861 62.300 -0.102 0.000 0.906 156 V CB 0.736 32.528 31.823 -0.052 0.000 0.995 156 V HN 0.627 nan 8.190 nan 0.000 0.467 157 I N 7.859 128.312 120.570 -0.196 0.000 2.330 157 I HA 0.353 4.522 4.170 -0.001 0.000 0.286 157 I C -2.445 173.651 176.117 -0.035 0.000 1.025 157 I CA -1.942 59.255 61.300 -0.172 0.000 1.197 157 I CB 1.663 39.389 38.000 -0.456 0.000 1.358 157 I HN 0.418 nan 8.210 nan 0.000 0.467 158 P HA 0.088 nan 4.420 nan 0.000 0.276 158 P C -0.410 176.882 177.300 -0.013 0.000 1.243 158 P CA -0.068 63.023 63.100 -0.016 0.000 0.768 158 P CB 1.056 32.761 31.700 0.008 0.000 0.856 159 V N 4.805 124.676 119.914 -0.072 0.000 2.539 159 V HA 0.241 4.361 4.120 -0.001 0.000 0.292 159 V C 0.152 176.093 176.094 -0.254 0.000 1.045 159 V CA -0.009 62.282 62.300 -0.015 0.000 0.945 159 V CB 0.838 32.703 31.823 0.069 0.000 0.993 159 V HN 0.604 nan 8.190 nan 0.000 0.464 160 H N 1.702 120.812 119.070 0.066 0.000 3.052 160 H HA 0.331 4.887 4.556 -0.001 0.000 0.257 160 H C 0.540 175.894 175.328 0.043 0.000 1.193 160 H CA -0.152 55.926 56.048 0.051 0.000 1.072 160 H CB 0.438 30.227 29.762 0.044 0.000 1.685 160 H HN 0.567 nan 8.280 nan 0.000 0.630 161 S N 1.683 117.456 115.700 0.121 0.000 2.507 161 S HA 0.290 4.760 4.470 -0.001 0.000 0.299 161 S C 1.482 176.124 174.600 0.070 0.000 1.214 161 S CA 0.415 58.664 58.200 0.082 0.000 1.137 161 S CB 0.189 63.420 63.200 0.053 0.000 1.009 161 S HN 0.823 nan 8.310 nan 0.000 0.512 162 G N 4.479 113.320 108.800 0.068 0.000 2.686 162 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.329 162 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.329 162 G C 1.234 176.170 174.900 0.060 0.000 1.187 162 G CA 0.614 45.748 45.100 0.057 0.000 0.965 162 G HN 0.725 nan 8.290 nan 0.000 0.549 163 S N 1.748 117.481 115.700 0.055 0.000 2.515 163 S HA 0.332 4.802 4.470 -0.001 0.000 0.231 163 S C 1.609 176.237 174.600 0.047 0.000 0.987 163 S CA 1.597 59.829 58.200 0.053 0.000 0.936 163 S CB -0.407 62.827 63.200 0.056 0.000 0.766 163 S HN 2.386 nan 8.310 nan 0.000 0.528 164 A N 1.487 124.332 122.820 0.042 0.000 2.362 164 A HA -0.125 4.194 4.320 -0.001 0.000 0.290 164 A C 0.590 178.176 177.584 0.002 0.000 1.441 164 A CA 0.866 52.905 52.037 0.003 0.000 0.743 164 A CB -2.036 16.948 19.000 -0.025 0.000 1.125 164 A HN 0.514 nan 8.150 nan 0.000 0.378 165 T N -1.527 113.044 114.554 0.028 0.000 2.647 165 T HA 0.573 4.923 4.350 -0.001 0.000 0.295 165 T C 1.001 175.735 174.700 0.057 0.000 1.126 165 T CA -0.264 61.860 62.100 0.040 0.000 1.040 165 T CB 0.314 69.216 68.868 0.057 0.000 1.472 165 T HN 1.244 nan 8.240 nan 0.000 0.500 166 L N 1.707 122.968 121.223 0.064 0.000 1.997 166 L HA -0.226 4.114 4.340 -0.001 0.000 0.227 166 L C 2.627 179.559 176.870 0.103 0.000 1.087 166 L CA 2.826 57.708 54.840 0.071 0.000 0.797 166 L CB -0.923 41.173 42.059 0.062 0.000 0.902 166 L HN 0.927 nan 8.230 nan 0.000 0.441 167 K N -1.538 118.963 120.400 0.169 0.000 2.152 167 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 167 K C 1.498 178.162 176.600 0.107 0.000 1.048 167 K CA 1.928 58.342 56.287 0.213 0.000 0.933 167 K CB -0.656 32.031 32.500 0.311 0.000 0.721 167 K HN 0.512 nan 8.250 nan 0.000 0.447 168 D N 0.852 121.301 120.400 0.082 0.000 2.234 168 D HA -0.022 4.618 4.640 -0.001 0.000 0.205 168 D C 1.897 178.203 176.300 0.011 0.000 0.962 168 D CA 1.171 55.198 54.000 0.045 0.000 0.855 168 D CB 0.161 40.990 40.800 0.048 0.000 0.951 168 D HN 0.464 nan 8.370 nan 0.000 0.500 169 A N 0.593 123.429 122.820 0.027 0.000 1.903 169 A HA -0.082 4.238 4.320 -0.001 0.000 0.213 169 A C 2.466 180.028 177.584 -0.036 0.000 1.185 169 A CA 0.574 52.625 52.037 0.022 0.000 0.628 169 A CB -0.777 18.275 19.000 0.087 0.000 0.830 169 A HN 0.277 nan 8.150 nan 0.000 0.446 170 C N 0.140 119.441 119.300 0.002 0.000 2.403 170 C HA -0.150 4.310 4.460 -0.001 0.000 0.277 170 C C 2.653 177.574 174.990 -0.115 0.000 1.248 170 C CA 1.204 60.209 59.018 -0.021 0.000 1.762 170 C CB -1.718 26.046 27.740 0.040 0.000 2.014 170 C HN 0.642 nan 8.230 nan 0.000 0.486 171 N N 0.350 118.991 118.700 -0.099 0.000 2.058 171 N HA -0.140 4.600 4.740 -0.001 0.000 0.191 171 N C 1.745 177.143 175.510 -0.187 0.000 1.037 171 N CA 1.121 54.101 53.050 -0.118 0.000 0.848 171 N CB -0.246 38.202 38.487 -0.065 0.000 1.021 171 N HN 0.552 nan 8.380 nan 0.000 0.422 172 E N 1.127 121.166 120.200 -0.268 0.000 2.110 172 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 172 E C 1.920 178.098 176.600 -0.703 0.000 0.988 172 E CA 0.541 56.649 56.400 -0.487 0.000 0.804 172 E CB -0.273 29.040 29.700 -0.646 0.000 0.745 172 E HN 0.327 nan 8.360 nan 0.000 0.458 173 A N 0.930 123.380 122.820 -0.618 0.000 1.933 173 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 173 A C 2.366 179.804 177.584 -0.244 0.000 1.175 173 A CA 0.965 52.797 52.037 -0.342 0.000 0.628 173 A CB -0.574 18.406 19.000 -0.033 0.000 0.814 173 A HN 0.182 nan 8.150 nan 0.000 0.444 174 L N -1.276 119.777 121.223 -0.283 0.000 2.072 174 L HA -0.139 4.201 4.340 -0.001 0.000 0.205 174 L C 2.884 179.740 176.870 -0.024 0.000 1.079 174 L CA 1.160 55.898 54.840 -0.170 0.000 0.752 174 L CB -0.422 41.532 42.059 -0.175 0.000 0.906 174 L HN 0.368 nan 8.230 nan 0.000 0.436 175 R N -0.218 120.238 120.500 -0.074 0.000 2.091 175 R HA -0.215 4.125 4.340 -0.001 0.000 0.238 175 R C 2.013 178.328 176.300 0.025 0.000 1.136 175 R CA 1.753 57.834 56.100 -0.031 0.000 0.959 175 R CB -0.469 29.794 30.300 -0.061 0.000 0.856 175 R HN 0.344 nan 8.270 nan 0.000 0.437 176 D N 0.043 120.456 120.400 0.022 0.000 2.084 176 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 176 D C 1.634 178.072 176.300 0.231 0.000 0.990 176 D CA 0.974 55.050 54.000 0.127 0.000 0.826 176 D CB -0.211 40.698 40.800 0.182 0.000 0.971 176 D HN 0.195 nan 8.370 nan 0.000 0.453 177 W N 1.912 123.223 121.300 0.018 0.000 2.342 177 W HA -0.184 4.476 4.660 -0.000 0.000 0.297 177 W C 2.726 179.350 176.519 0.176 0.000 1.213 177 W CA 2.699 60.092 57.345 0.080 0.000 1.251 177 W CB -0.798 28.645 29.460 -0.028 0.000 1.136 177 W HN 0.115 nan 8.180 nan 0.000 0.526 178 S N -1.155 114.616 115.700 0.118 0.000 2.399 178 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 178 S C 2.043 176.741 174.600 0.165 0.000 1.022 178 S CA 1.377 59.596 58.200 0.032 0.000 0.983 178 S CB -1.172 62.028 63.200 -0.001 0.000 0.803 178 S HN 0.284 nan 8.310 nan 0.000 0.480 179 G N 0.952 109.817 108.800 0.109 0.000 2.662 179 G HA2 0.135 4.094 3.960 -0.001 0.000 0.212 179 G HA3 0.135 4.094 3.960 -0.001 0.000 0.212 179 G C 1.312 176.199 174.900 -0.021 0.000 1.141 179 G CA 0.520 45.647 45.100 0.045 0.000 0.797 179 G HN 0.745 nan 8.290 nan 0.000 0.531 180 S N -0.132 115.597 115.700 0.049 0.000 2.629 180 S HA 0.101 4.571 4.470 -0.001 0.000 0.236 180 S C 1.741 176.363 174.600 0.037 0.000 1.010 180 S CA 0.009 58.223 58.200 0.024 0.000 0.981 180 S CB -0.588 62.686 63.200 0.124 0.000 0.919 180 S HN 0.542 nan 8.310 nan 0.000 0.514 181 Y N 2.058 122.346 120.300 -0.021 0.000 2.446 181 Y HA -0.021 4.529 4.550 -0.001 0.000 0.287 181 Y C 1.488 177.428 175.900 0.066 0.000 1.159 181 Y CA 1.218 59.298 58.100 -0.034 0.000 1.297 181 Y CB -1.052 37.066 38.460 -0.570 0.000 0.974 181 Y HN 0.222 nan 8.280 nan 0.000 0.557 182 E N 0.677 120.644 120.200 -0.389 0.000 2.106 182 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 182 E C 1.999 178.588 176.600 -0.018 0.000 0.984 182 E CA 2.190 58.455 56.400 -0.225 0.000 0.806 182 E CB -0.256 29.256 29.700 -0.313 0.000 0.750 182 E HN 0.738 nan 8.360 nan 0.000 0.458 183 T N -3.302 111.266 114.554 0.023 0.000 2.959 183 T HA 0.533 4.883 4.350 -0.001 0.000 0.254 183 T C 0.563 175.351 174.700 0.147 0.000 1.003 183 T CA -0.038 62.106 62.100 0.072 0.000 0.950 183 T CB 0.575 69.467 68.868 0.039 0.000 1.090 183 T HN 0.111 nan 8.240 nan 0.000 0.503 184 A N 1.378 124.334 122.820 0.227 0.000 2.337 184 A HA 0.714 5.034 4.320 -0.001 0.000 0.329 184 A C -1.124 176.766 177.584 0.510 0.000 1.146 184 A CA -0.687 51.538 52.037 0.313 0.000 0.800 184 A CB 0.825 20.004 19.000 0.299 0.000 1.220 184 A HN 0.552 nan 8.150 nan 0.000 0.472 185 H N 0.829 120.074 119.070 0.291 0.000 2.466 185 H HA 0.491 5.047 4.556 -0.001 0.000 0.338 185 H C -1.599 173.738 175.328 0.015 0.000 1.091 185 H CA -0.663 55.548 56.048 0.272 0.000 1.207 185 H CB 0.822 30.693 29.762 0.181 0.000 1.466 185 H HN 0.570 nan 8.280 nan 0.000 0.493 186 Y N 5.903 125.521 120.300 -1.137 0.000 2.452 186 Y HA 0.191 4.741 4.550 -0.000 0.000 0.348 186 Y C -0.389 174.829 175.900 -1.137 0.000 0.985 186 Y CA -0.799 56.530 58.100 -1.286 0.000 1.214 186 Y CB 0.257 37.476 38.460 -2.068 0.000 1.136 186 Y HN 0.756 nan 8.280 nan 0.000 0.523 187 M N 8.838 127.796 119.600 -1.070 0.000 2.435 187 M HA 0.264 4.744 4.480 -0.001 0.000 0.344 187 M C -1.315 174.496 176.300 -0.816 0.000 1.329 187 M CA -0.365 54.521 55.300 -0.691 0.000 1.320 187 M CB -0.109 32.335 32.600 -0.260 0.000 1.309 187 M HN 0.753 nan 8.290 nan 0.000 0.451 188 L N 3.740 124.312 121.223 -1.085 0.000 2.416 188 L HA 0.265 4.605 4.340 -0.001 0.000 0.272 188 L C 1.296 177.741 176.870 -0.710 0.000 1.161 188 L CA 0.212 54.419 54.840 -1.055 0.000 0.845 188 L CB 1.114 42.417 42.059 -1.259 0.000 1.119 188 L HN 0.854 nan 8.230 nan 0.000 0.464 189 G N 1.871 110.084 108.800 -0.978 0.000 2.712 189 G HA2 0.013 3.972 3.960 -0.001 0.000 0.212 189 G HA3 0.013 3.972 3.960 -0.001 0.000 0.212 189 G C 0.458 174.956 174.900 -0.670 0.000 1.142 189 G CA 0.721 44.978 45.100 -1.405 0.000 0.789 189 G HN 0.579 nan 8.290 nan 0.000 0.535 190 T N -2.140 112.128 114.554 -0.477 0.000 2.754 190 T HA 0.529 4.879 4.350 -0.001 0.000 0.296 190 T C -0.626 173.974 174.700 -0.167 0.000 1.205 190 T CA 0.234 62.167 62.100 -0.279 0.000 1.009 190 T CB 1.167 69.842 68.868 -0.321 0.000 1.368 190 T HN 0.252 nan 8.240 nan 0.000 0.509 191 A N 1.105 123.885 122.820 -0.066 0.000 3.033 191 A HA 0.714 5.034 4.320 -0.001 0.000 0.250 191 A C 0.583 178.173 177.584 0.010 0.000 1.633 191 A CA 0.427 52.453 52.037 -0.019 0.000 1.290 191 A CB -1.602 17.389 19.000 -0.014 0.000 1.048 191 A HN 1.145 nan 8.150 nan 0.000 0.648 192 A N -0.840 121.981 122.820 0.002 0.000 2.566 192 A HA 0.969 5.288 4.320 -0.001 0.000 0.291 192 A C 0.629 178.268 177.584 0.091 0.000 1.278 192 A CA -0.069 52.020 52.037 0.086 0.000 0.711 192 A CB 0.073 19.184 19.000 0.185 0.000 1.332 192 A HN 2.278 nan 8.150 nan 0.000 0.478 193 G N -1.305 107.595 108.800 0.165 0.000 2.681 193 G HA2 0.004 3.963 3.960 -0.001 0.000 0.220 193 G HA3 0.004 3.963 3.960 -0.001 0.000 0.220 193 G C -2.944 172.113 174.900 0.260 0.000 1.353 193 G CA -0.196 45.020 45.100 0.194 0.000 0.872 193 G HN 0.981 nan 8.290 nan 0.000 0.557 194 P HA 0.169 nan 4.420 nan 0.000 0.275 194 P C -0.064 177.411 177.300 0.291 0.000 1.228 194 P CA -0.189 63.085 63.100 0.290 0.000 0.786 194 P CB 0.607 32.471 31.700 0.274 0.000 0.927 195 H N 4.732 123.843 119.070 0.069 0.000 2.871 195 H HA 0.037 4.592 4.556 -0.001 0.000 0.355 195 H C -1.444 173.834 175.328 -0.084 0.000 1.092 195 H CA -1.027 55.007 56.048 -0.024 0.000 1.420 195 H CB 0.804 30.505 29.762 -0.102 0.000 1.400 195 H HN 0.253 nan 8.280 nan 0.000 0.604 196 P HA -0.041 nan 4.420 nan 0.000 0.257 196 P C 0.483 177.490 177.300 -0.488 0.000 1.325 196 P CA 0.217 62.758 63.100 -0.931 0.000 0.850 196 P CB -0.225 30.881 31.700 -0.991 0.000 1.324 197 Y N 1.651 121.850 120.300 -0.168 0.000 2.081 197 Y HA -0.134 4.416 4.550 -0.001 0.000 0.280 197 Y C -0.163 175.668 175.900 -0.115 0.000 1.163 197 Y CA 2.117 60.133 58.100 -0.141 0.000 1.135 197 Y CB -2.525 35.894 38.460 -0.068 0.000 0.970 197 Y HN 0.172 nan 8.280 nan 0.000 0.498 198 P HA -0.132 nan 4.420 nan 0.000 0.216 198 P C 1.587 178.932 177.300 0.075 0.000 1.150 198 P CA 2.457 65.624 63.100 0.112 0.000 0.837 198 P CB -0.075 31.756 31.700 0.217 0.000 0.786 199 T N -0.789 113.825 114.554 0.101 0.000 2.777 199 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 199 T C 1.754 176.278 174.700 -0.294 0.000 1.040 199 T CA 1.040 63.153 62.100 0.022 0.000 1.141 199 T CB -0.817 68.084 68.868 0.054 0.000 0.868 199 T HN 0.056 nan 8.240 nan 0.000 0.444 200 I N 0.864 121.058 120.570 -0.627 0.000 2.202 200 I HA -0.135 4.034 4.170 -0.001 0.000 0.242 200 I C 2.444 178.217 176.117 -0.572 0.000 1.091 200 I CA 0.931 61.605 61.300 -1.043 0.000 1.368 200 I CB -0.432 36.944 38.000 -1.039 0.000 1.058 200 I HN 0.077 nan 8.210 nan 0.000 0.410 201 V N 0.962 120.743 119.914 -0.221 0.000 2.407 201 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 201 V C 2.611 178.728 176.094 0.038 0.000 1.055 201 V CA 1.866 64.153 62.300 -0.022 0.000 1.049 201 V CB -0.877 30.950 31.823 0.006 0.000 0.662 201 V HN 0.433 nan 8.190 nan 0.000 0.455 202 R N 0.158 120.657 120.500 -0.002 0.000 2.062 202 R HA -0.159 4.181 4.340 -0.001 0.000 0.231 202 R C 2.314 178.685 176.300 0.119 0.000 1.136 202 R CA 1.615 57.748 56.100 0.054 0.000 0.948 202 R CB -0.199 30.126 30.300 0.041 0.000 0.845 202 R HN 0.428 nan 8.270 nan 0.000 0.430 203 E N 0.101 120.356 120.200 0.093 0.000 2.153 203 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 203 E C 1.513 178.383 176.600 0.450 0.000 0.988 203 E CA 0.938 57.474 56.400 0.225 0.000 0.811 203 E CB -0.115 29.760 29.700 0.293 0.000 0.746 203 E HN 0.348 nan 8.360 nan 0.000 0.466 204 F N 0.287 120.423 119.950 0.310 0.000 2.773 204 F HA 0.111 4.638 4.527 -0.001 0.000 0.304 204 F C 1.796 177.789 175.800 0.321 0.000 1.129 204 F CA 0.328 58.576 58.000 0.414 0.000 1.378 204 F CB 0.223 39.422 39.000 0.331 0.000 1.095 204 F HN -0.056 nan 8.300 nan 0.000 0.565 205 Q N -0.533 119.494 119.800 0.379 0.000 2.211 205 Q HA 0.098 4.438 4.340 -0.001 0.000 0.242 205 Q C 2.100 178.213 176.000 0.189 0.000 0.825 205 Q CA 0.007 55.966 55.803 0.259 0.000 0.951 205 Q CB 0.259 29.128 28.738 0.219 0.000 1.130 205 Q HN 0.479 nan 8.270 nan 0.000 0.496 206 R N 1.138 121.754 120.500 0.193 0.000 2.303 206 R HA -0.072 4.267 4.340 -0.001 0.000 0.225 206 R C 1.878 178.233 176.300 0.091 0.000 1.114 206 R CA 1.238 57.420 56.100 0.136 0.000 1.007 206 R CB -0.419 29.964 30.300 0.139 0.000 0.861 206 R HN 0.103 nan 8.270 nan 0.000 0.471 207 M N 0.306 119.959 119.600 0.088 0.000 2.374 207 M HA -0.031 4.449 4.480 -0.001 0.000 0.264 207 M C 1.713 178.034 176.300 0.035 0.000 1.067 207 M CA 1.422 56.742 55.300 0.033 0.000 1.103 207 M CB -0.749 31.843 32.600 -0.013 0.000 1.402 207 M HN 0.203 nan 8.290 nan 0.000 0.444 208 I N 1.551 122.161 120.570 0.067 0.000 2.142 208 I HA -0.175 3.995 4.170 -0.001 0.000 0.240 208 I C 2.856 179.023 176.117 0.083 0.000 1.078 208 I CA 1.598 62.944 61.300 0.077 0.000 1.343 208 I CB -1.267 36.788 38.000 0.091 0.000 1.046 208 I HN 0.417 nan 8.210 nan 0.000 0.405 209 G N 0.324 109.173 108.800 0.082 0.000 2.418 209 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 209 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 209 G C 1.508 176.331 174.900 -0.128 0.000 1.158 209 G CA 0.576 45.707 45.100 0.051 0.000 0.771 209 G HN 0.427 nan 8.290 nan 0.000 0.545 210 E N 0.380 120.520 120.200 -0.099 0.000 2.077 210 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 210 E C 2.407 178.965 176.600 -0.069 0.000 0.989 210 E CA 1.153 57.484 56.400 -0.116 0.000 0.800 210 E CB -0.104 29.561 29.700 -0.058 0.000 0.746 210 E HN 0.559 nan 8.360 nan 0.000 0.452 211 E N 0.140 120.328 120.200 -0.020 0.000 2.028 211 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 211 E C 2.218 178.831 176.600 0.021 0.000 0.988 211 E CA 1.458 57.858 56.400 -0.001 0.000 0.799 211 E CB -0.041 29.665 29.700 0.011 0.000 0.755 211 E HN 0.137 nan 8.360 nan 0.000 0.447 212 T N 1.321 115.914 114.554 0.064 0.000 2.685 212 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 212 T C 1.792 176.585 174.700 0.155 0.000 1.034 212 T CA 1.686 63.860 62.100 0.123 0.000 1.149 212 T CB -0.175 68.835 68.868 0.237 0.000 0.860 212 T HN 0.134 nan 8.240 nan 0.000 0.449 213 K N 0.894 121.372 120.400 0.129 0.000 2.057 213 K HA -0.030 4.289 4.320 -0.001 0.000 0.207 213 K C 2.509 179.137 176.600 0.047 0.000 1.049 213 K CA 1.283 57.642 56.287 0.120 0.000 0.931 213 K CB -0.307 32.068 32.500 -0.207 0.000 0.714 213 K HN 0.297 nan 8.250 nan 0.000 0.440 214 A N 0.993 123.813 122.820 -0.001 0.000 1.930 214 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 214 A C 2.011 179.590 177.584 -0.009 0.000 1.175 214 A CA 1.313 53.346 52.037 -0.007 0.000 0.627 214 A CB -0.418 18.573 19.000 -0.015 0.000 0.815 214 A HN 0.473 nan 8.150 nan 0.000 0.443 215 Q N -1.154 118.639 119.800 -0.011 0.000 2.046 215 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 215 Q C 2.031 177.973 176.000 -0.097 0.000 0.975 215 Q CA 1.447 57.228 55.803 -0.036 0.000 0.836 215 Q CB -0.299 28.424 28.738 -0.025 0.000 0.896 215 Q HN 0.623 nan 8.270 nan 0.000 0.428 216 I N 0.351 120.848 120.570 -0.122 0.000 2.315 216 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 216 I C 1.790 177.839 176.117 -0.114 0.000 1.117 216 I CA 0.887 62.053 61.300 -0.224 0.000 1.404 216 I CB -0.081 37.807 38.000 -0.186 0.000 1.071 216 I HN 0.149 nan 8.210 nan 0.000 0.419 217 L N 0.346 121.546 121.223 -0.037 0.000 2.141 217 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 217 L C 2.027 178.886 176.870 -0.017 0.000 1.094 217 L CA 2.027 56.860 54.840 -0.011 0.000 0.763 217 L CB -0.991 41.074 42.059 0.011 0.000 0.908 217 L HN 0.401 nan 8.230 nan 0.000 0.437 218 D N -1.310 119.075 120.400 -0.025 0.000 2.120 218 D HA -0.150 4.490 4.640 -0.001 0.000 0.202 218 D C 1.978 178.273 176.300 -0.009 0.000 0.972 218 D CA 1.149 55.142 54.000 -0.013 0.000 0.837 218 D CB 0.226 41.019 40.800 -0.010 0.000 0.989 218 D HN 0.049 nan 8.370 nan 0.000 0.469 219 K N 0.134 120.516 120.400 -0.030 0.000 2.076 219 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 219 K C 1.694 178.312 176.600 0.029 0.000 1.051 219 K CA 0.901 57.196 56.287 0.012 0.000 0.949 219 K CB -0.035 32.472 32.500 0.012 0.000 0.726 219 K HN 0.309 nan 8.250 nan 0.000 0.443 220 E N -0.753 119.437 120.200 -0.017 0.000 2.447 220 E HA 0.087 4.437 4.350 -0.001 0.000 0.204 220 E C 0.806 177.411 176.600 0.007 0.000 0.977 220 E CA 0.512 56.919 56.400 0.012 0.000 0.950 220 E CB 0.731 30.431 29.700 0.001 0.000 0.975 220 E HN 0.425 nan 8.360 nan 0.000 0.496 221 G N 2.858 111.657 108.800 -0.003 0.000 2.153 221 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.252 221 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.252 221 G C 0.241 175.145 174.900 0.006 0.000 0.994 221 G CA 0.942 46.045 45.100 0.005 0.000 0.698 221 G HN 0.358 nan 8.290 nan 0.000 0.521 222 R N -2.304 118.197 120.500 0.002 0.000 2.716 222 R HA 0.757 5.097 4.340 -0.001 0.000 0.271 222 R C -0.898 175.405 176.300 0.004 0.000 1.028 222 R CA -1.350 54.754 56.100 0.007 0.000 0.883 222 R CB 0.537 30.840 30.300 0.004 0.000 1.250 222 R HN 0.069 nan 8.270 nan 0.000 0.465 223 L N 2.000 123.234 121.223 0.018 0.000 2.453 223 L HA 0.489 4.829 4.340 -0.001 0.000 0.261 223 L C -1.827 175.007 176.870 -0.059 0.000 1.179 223 L CA -2.137 52.714 54.840 0.020 0.000 0.813 223 L CB -0.166 41.932 42.059 0.066 0.000 1.110 223 L HN 0.667 nan 8.230 nan 0.000 0.466 224 P HA 0.079 nan 4.420 nan 0.000 0.273 224 P C -0.341 176.871 177.300 -0.147 0.000 1.250 224 P CA -0.275 62.736 63.100 -0.149 0.000 0.793 224 P CB 0.974 32.544 31.700 -0.217 0.000 1.011 225 D N -0.839 119.499 120.400 -0.102 0.000 2.249 225 D HA 0.181 4.821 4.640 -0.001 0.000 0.205 225 D C 0.522 176.749 176.300 -0.122 0.000 0.962 225 D CA 1.004 54.950 54.000 -0.090 0.000 0.860 225 D CB 0.404 41.172 40.800 -0.054 0.000 0.955 225 D HN 0.459 nan 8.370 nan 0.000 0.505 226 A N 0.175 122.910 122.820 -0.142 0.000 2.594 226 A HA 0.488 4.807 4.320 -0.001 0.000 0.296 226 A C -1.106 176.382 177.584 -0.159 0.000 1.061 226 A CA -0.748 51.194 52.037 -0.158 0.000 0.689 226 A CB 1.467 20.410 19.000 -0.095 0.000 1.280 226 A HN -0.054 nan 8.150 nan 0.000 0.406 227 V N -0.208 119.600 119.914 -0.177 0.000 2.495 227 V HA 0.898 5.017 4.120 -0.001 0.000 0.298 227 V C -0.657 175.474 176.094 0.061 0.000 1.031 227 V CA -0.630 61.629 62.300 -0.069 0.000 0.871 227 V CB 0.951 32.725 31.823 -0.082 0.000 0.988 227 V HN 0.681 nan 8.190 nan 0.000 0.432 228 I N 4.204 124.840 120.570 0.110 0.000 2.509 228 I HA 0.939 5.109 4.170 -0.001 0.000 0.293 228 I C 0.233 176.432 176.117 0.136 0.000 1.020 228 I CA -0.598 60.783 61.300 0.137 0.000 1.088 228 I CB 1.988 40.056 38.000 0.113 0.000 1.267 228 I HN 1.034 nan 8.210 nan 0.000 0.430 229 A N 3.854 126.745 122.820 0.119 0.000 2.574 229 A HA 0.691 5.011 4.320 -0.001 0.000 0.297 229 A C -0.506 177.056 177.584 -0.036 0.000 1.062 229 A CA -0.740 51.296 52.037 -0.002 0.000 0.686 229 A CB 1.027 19.947 19.000 -0.133 0.000 1.285 229 A HN 0.948 nan 8.150 nan 0.000 0.403 230 C N 0.377 119.644 119.300 -0.054 0.000 2.595 230 C HA 0.752 5.211 4.460 -0.001 0.000 0.384 230 C C 0.172 175.087 174.990 -0.124 0.000 1.289 230 C CA -0.528 58.456 59.018 -0.057 0.000 2.372 230 C CB -0.121 27.595 27.740 -0.040 0.000 2.593 230 C HN 0.712 nan 8.230 nan 0.000 0.639 231 V N 3.737 123.582 119.914 -0.114 0.000 2.340 231 V HA 0.516 4.636 4.120 -0.001 0.000 0.277 231 V C 0.901 176.931 176.094 -0.106 0.000 1.017 231 V CA 0.683 62.892 62.300 -0.151 0.000 0.820 231 V CB 0.510 32.225 31.823 -0.180 0.000 1.028 231 V HN 1.281 nan 8.190 nan 0.000 0.436 232 G N 3.300 112.056 108.800 -0.074 0.000 2.695 232 G HA2 0.208 4.168 3.960 -0.001 0.000 0.219 232 G HA3 0.208 4.168 3.960 -0.001 0.000 0.219 232 G C 1.247 176.210 174.900 0.105 0.000 1.295 232 G CA 0.946 46.035 45.100 -0.018 0.000 0.882 232 G HN 0.783 nan 8.290 nan 0.000 0.570 233 G N -1.390 107.466 108.800 0.094 0.000 2.850 233 G HA2 0.405 4.365 3.960 -0.001 0.000 0.211 233 G HA3 0.405 4.365 3.960 -0.001 0.000 0.211 233 G C 1.042 176.027 174.900 0.142 0.000 1.124 233 G CA 0.828 46.070 45.100 0.237 0.000 0.769 233 G HN 1.672 nan 8.290 nan 0.000 0.535 234 G N 0.130 108.962 108.800 0.054 0.000 2.192 234 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.193 234 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.193 234 G C 1.533 176.533 174.900 0.166 0.000 0.999 234 G CA 0.989 46.169 45.100 0.133 0.000 0.659 234 G HN 1.117 nan 8.290 nan 0.000 0.503 235 S N 1.319 117.064 115.700 0.074 0.000 2.355 235 S HA -0.130 4.340 4.470 -0.001 0.000 0.222 235 S C 2.033 176.667 174.600 0.057 0.000 1.031 235 S CA 1.901 60.157 58.200 0.093 0.000 0.993 235 S CB -0.591 62.687 63.200 0.129 0.000 0.859 235 S HN 1.125 nan 8.310 nan 0.000 0.453 236 N N 2.991 121.627 118.700 -0.108 0.000 2.188 236 N HA 0.045 4.785 4.740 -0.001 0.000 0.184 236 N C 1.750 177.106 175.510 -0.258 0.000 1.018 236 N CA 1.268 54.101 53.050 -0.363 0.000 0.858 236 N CB -0.665 37.215 38.487 -1.012 0.000 0.989 236 N HN 0.484 nan 8.380 nan 0.000 0.426 237 A N 0.657 123.298 122.820 -0.298 0.000 1.855 237 A HA -0.027 4.293 4.320 -0.001 0.000 0.215 237 A C 2.261 179.461 177.584 -0.640 0.000 1.191 237 A CA 1.315 53.002 52.037 -0.584 0.000 0.613 237 A CB -0.940 17.682 19.000 -0.631 0.000 0.829 237 A HN 0.346 nan 8.150 nan 0.000 0.442 238 I N 0.300 120.770 120.570 -0.166 0.000 2.361 238 I HA -0.113 4.057 4.170 -0.001 0.000 0.251 238 I C 2.332 178.441 176.117 -0.013 0.000 1.133 238 I CA 1.348 62.595 61.300 -0.088 0.000 1.413 238 I CB -0.626 37.297 38.000 -0.129 0.000 1.073 238 I HN 0.254 nan 8.210 nan 0.000 0.424 239 G N -0.142 108.658 108.800 -0.001 0.000 2.422 239 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 239 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 239 G C 1.610 176.562 174.900 0.087 0.000 1.146 239 G CA 1.100 46.240 45.100 0.068 0.000 0.769 239 G HN 0.391 nan 8.290 nan 0.000 0.547 240 M N -0.115 119.517 119.600 0.053 0.000 2.160 240 M HA 0.239 4.719 4.480 -0.001 0.000 0.264 240 M C 2.039 178.594 176.300 0.426 0.000 1.073 240 M CA 1.012 56.426 55.300 0.190 0.000 1.142 240 M CB -0.463 32.217 32.600 0.134 0.000 1.358 240 M HN 0.084 nan 8.290 nan 0.000 0.422 241 F N 0.890 120.962 119.950 0.202 0.000 2.102 241 F HA 0.010 4.537 4.527 -0.001 0.000 0.298 241 F C 2.598 178.516 175.800 0.198 0.000 1.105 241 F CA 0.808 58.940 58.000 0.221 0.000 1.239 241 F CB -2.081 37.021 39.000 0.170 0.000 0.991 241 F HN 0.302 nan 8.300 nan 0.000 0.474 242 A N 0.354 123.367 122.820 0.322 0.000 1.916 242 A HA -0.376 3.944 4.320 -0.001 0.000 0.224 242 A C 1.983 179.635 177.584 0.112 0.000 1.366 242 A CA 2.713 54.863 52.037 0.189 0.000 0.692 242 A CB -1.452 17.629 19.000 0.134 0.000 0.841 242 A HN 0.369 nan 8.150 nan 0.000 0.480 243 D N -2.547 117.854 120.400 0.000 0.000 2.348 243 D HA 0.023 4.662 4.640 -0.001 0.000 0.216 243 D C 1.029 177.180 176.300 -0.247 0.000 0.970 243 D CA 0.599 54.494 54.000 -0.176 0.000 0.889 243 D CB -0.133 40.463 40.800 -0.340 0.000 0.912 243 D HN 0.438 nan 8.370 nan 0.000 0.524 244 F N -0.361 119.642 119.950 0.090 0.000 2.727 244 F HA 0.312 4.838 4.527 -0.000 0.000 0.302 244 F C 1.780 177.601 175.800 0.035 0.000 1.097 244 F CA -0.194 57.838 58.000 0.053 0.000 1.330 244 F CB -0.070 38.955 39.000 0.043 0.000 1.084 244 F HN -0.018 nan 8.300 nan 0.000 0.578 245 I N 0.293 120.984 120.570 0.201 0.000 2.264 245 I HA -0.329 3.841 4.170 -0.001 0.000 0.248 245 I C 1.454 177.635 176.117 0.106 0.000 1.111 245 I CA 1.275 62.658 61.300 0.138 0.000 1.382 245 I CB -0.276 37.813 38.000 0.148 0.000 1.060 245 I HN 0.117 nan 8.210 nan 0.000 0.418 246 N N 0.212 118.972 118.700 0.101 0.000 2.412 246 N HA -0.022 4.717 4.740 -0.001 0.000 0.184 246 N C -0.168 175.389 175.510 0.078 0.000 1.101 246 N CA 0.593 53.690 53.050 0.079 0.000 0.881 246 N CB -0.060 38.466 38.487 0.065 0.000 0.969 246 N HN 0.250 nan 8.380 nan 0.000 0.459 247 D N 0.432 120.897 120.400 0.110 0.000 2.524 247 D HA 0.057 4.697 4.640 -0.001 0.000 0.222 247 D C 1.021 177.364 176.300 0.072 0.000 1.142 247 D CA 0.065 54.132 54.000 0.112 0.000 0.973 247 D CB 0.612 41.537 40.800 0.209 0.000 1.025 247 D HN 0.227 nan 8.370 nan 0.000 0.519 248 T N -1.712 112.868 114.554 0.043 0.000 2.822 248 T HA -0.237 4.113 4.350 -0.001 0.000 0.270 248 T C 1.933 176.631 174.700 -0.005 0.000 1.064 248 T CA 1.344 63.454 62.100 0.016 0.000 1.131 248 T CB -0.151 68.726 68.868 0.015 0.000 0.858 248 T HN 0.277 nan 8.240 nan 0.000 0.483 249 S N 0.517 116.217 115.700 0.000 0.000 2.515 249 S HA 0.125 4.594 4.470 -0.001 0.000 0.231 249 S C 0.727 175.298 174.600 -0.048 0.000 0.987 249 S CA -0.289 57.900 58.200 -0.018 0.000 0.936 249 S CB -0.585 62.610 63.200 -0.007 0.000 0.766 249 S HN 0.391 nan 8.310 nan 0.000 0.528 250 V N 2.547 122.427 119.914 -0.056 0.000 2.385 250 V HA 0.592 4.712 4.120 -0.001 0.000 0.269 250 V C 1.017 177.012 176.094 -0.165 0.000 1.043 250 V CA -0.465 61.754 62.300 -0.135 0.000 0.906 250 V CB 0.534 32.245 31.823 -0.187 0.000 0.995 250 V HN 0.437 nan 8.190 nan 0.000 0.467 251 G N 5.328 114.017 108.800 -0.184 0.000 2.403 251 G HA2 0.521 4.480 3.960 -0.001 0.000 0.259 251 G HA3 0.521 4.480 3.960 -0.001 0.000 0.259 251 G C -0.604 174.100 174.900 -0.326 0.000 1.244 251 G CA -0.476 44.497 45.100 -0.212 0.000 0.849 251 G HN 0.652 nan 8.290 nan 0.000 0.532 252 L N 2.947 123.890 121.223 -0.467 0.000 2.318 252 L HA 0.450 4.790 4.340 -0.001 0.000 0.277 252 L C -0.361 176.020 176.870 -0.815 0.000 1.008 252 L CA -0.447 53.842 54.840 -0.919 0.000 0.846 252 L CB 1.379 42.635 42.059 -1.339 0.000 1.220 252 L HN 0.322 nan 8.230 nan 0.000 0.423 253 I N 2.539 122.809 120.570 -0.500 0.000 2.362 253 I HA 0.489 4.659 4.170 -0.001 0.000 0.289 253 I C 0.570 176.643 176.117 -0.073 0.000 0.994 253 I CA -0.363 60.742 61.300 -0.324 0.000 1.158 253 I CB 1.876 39.759 38.000 -0.194 0.000 1.315 253 I HN 0.596 nan 8.210 nan 0.000 0.451 254 G N 5.573 114.185 108.800 -0.314 0.000 2.372 254 G HA2 0.591 4.551 3.960 -0.001 0.000 0.323 254 G HA3 0.591 4.551 3.960 -0.001 0.000 0.323 254 G C -0.809 174.078 174.900 -0.021 0.000 1.152 254 G CA -0.372 44.695 45.100 -0.055 0.000 0.906 254 G HN 0.336 nan 8.290 nan 0.000 0.460 255 V N 2.843 122.760 119.914 0.006 0.000 2.357 255 V HA 0.309 4.429 4.120 -0.001 0.000 0.284 255 V C 0.057 176.167 176.094 0.027 0.000 1.018 255 V CA -0.736 61.569 62.300 0.009 0.000 0.841 255 V CB 1.043 32.886 31.823 0.033 0.000 0.991 255 V HN 0.771 nan 8.190 nan 0.000 0.437 256 E N 6.484 126.714 120.200 0.049 0.000 2.283 256 E HA 0.366 4.715 4.350 -0.001 0.000 0.271 256 E C -2.497 174.123 176.600 0.033 0.000 1.031 256 E CA -1.997 54.416 56.400 0.021 0.000 0.868 256 E CB 1.539 31.271 29.700 0.053 0.000 1.094 256 E HN 0.429 nan 8.360 nan 0.000 0.401 257 P HA 0.025 nan 4.420 nan 0.000 0.276 257 P C 0.079 177.448 177.300 0.114 0.000 1.243 257 P CA 0.014 63.098 63.100 -0.027 0.000 0.768 257 P CB 1.070 32.633 31.700 -0.227 0.000 0.856 258 G N 2.403 111.305 108.800 0.169 0.000 2.939 258 G HA2 0.248 4.208 3.960 -0.001 0.000 0.210 258 G HA3 0.248 4.208 3.960 -0.001 0.000 0.210 258 G C 0.985 175.996 174.900 0.185 0.000 1.160 258 G CA 0.532 45.716 45.100 0.140 0.000 0.770 258 G HN 0.790 nan 8.290 nan 0.000 0.543 259 G N 0.820 109.733 108.800 0.188 0.000 2.651 259 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.315 259 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.315 259 G C 0.763 175.805 174.900 0.237 0.000 1.258 259 G CA 0.847 46.083 45.100 0.225 0.000 1.002 259 G HN 0.579 nan 8.290 nan 0.000 0.551 260 H N 1.852 121.107 119.070 0.307 0.000 2.547 260 H HA 0.431 4.987 4.556 -0.001 0.000 0.266 260 H C 1.256 176.630 175.328 0.077 0.000 0.988 260 H CA 0.513 56.637 56.048 0.127 0.000 1.147 260 H CB 0.123 29.882 29.762 -0.005 0.000 1.365 260 H HN 1.438 nan 8.280 nan 0.000 0.589 261 G N 0.269 109.179 108.800 0.183 0.000 2.957 261 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.636 261 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.636 261 G C 0.219 175.127 174.900 0.013 0.000 1.401 261 G CA -0.717 44.429 45.100 0.076 0.000 0.941 261 G HN 0.003 nan 8.290 nan 0.000 0.610 262 I N 1.755 122.241 120.570 -0.140 0.000 2.145 262 I HA -0.207 3.962 4.170 -0.001 0.000 0.244 262 I C 2.941 178.930 176.117 -0.213 0.000 1.075 262 I CA 2.496 63.556 61.300 -0.399 0.000 1.332 262 I CB -0.761 36.822 38.000 -0.694 0.000 1.033 262 I HN 0.889 nan 8.210 nan 0.000 0.410 263 E N 1.173 121.299 120.200 -0.125 0.000 2.209 263 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 263 E C 1.787 178.388 176.600 0.002 0.000 0.993 263 E CA 2.041 58.409 56.400 -0.053 0.000 0.819 263 E CB -1.076 28.604 29.700 -0.035 0.000 0.745 263 E HN 0.629 nan 8.360 nan 0.000 0.477 264 T N -3.254 111.319 114.554 0.031 0.000 3.055 264 T HA 0.234 4.583 4.350 -0.001 0.000 0.265 264 T C 1.692 176.445 174.700 0.089 0.000 1.111 264 T CA 1.350 63.483 62.100 0.056 0.000 1.118 264 T CB -0.247 68.667 68.868 0.077 0.000 0.909 264 T HN 0.440 nan 8.240 nan 0.000 0.501 265 G N 1.328 110.222 108.800 0.156 0.000 2.225 265 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.254 265 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.254 265 G C -0.043 174.982 174.900 0.209 0.000 0.988 265 G CA 0.136 45.366 45.100 0.216 0.000 0.625 265 G HN 0.650 nan 8.290 nan 0.000 0.527 266 E N 1.200 121.516 120.200 0.194 0.000 1.924 266 E HA 0.509 4.859 4.350 -0.001 0.000 0.261 266 E C 0.324 177.105 176.600 0.301 0.000 1.088 266 E CA 0.002 56.485 56.400 0.139 0.000 0.909 266 E CB 0.026 29.738 29.700 0.020 0.000 1.112 266 E HN 0.901 nan 8.360 nan 0.000 0.425 267 H N -1.480 117.689 119.070 0.166 0.000 2.928 267 H HA 0.659 5.214 4.556 -0.001 0.000 0.285 267 H C -0.067 175.304 175.328 0.071 0.000 1.438 267 H CA -1.362 54.761 56.048 0.126 0.000 1.176 267 H CB 1.163 30.962 29.762 0.062 0.000 1.864 267 H HN 0.189 nan 8.280 nan 0.000 0.567 268 G N -0.893 107.964 108.800 0.096 0.000 4.904 268 G HA2 0.536 4.496 3.960 -0.001 0.000 0.265 268 G HA3 0.536 4.496 3.960 -0.001 0.000 0.265 268 G C -0.639 174.323 174.900 0.104 0.000 1.227 268 G CA -0.027 45.069 45.100 -0.006 0.000 0.926 268 G HN 0.848 nan 8.290 nan 0.000 0.581 269 A N 1.772 124.815 122.820 0.372 0.000 3.165 269 A HA 0.671 4.990 4.320 -0.001 0.000 0.331 269 A C -1.132 176.600 177.584 0.247 0.000 1.034 269 A CA -1.180 51.035 52.037 0.298 0.000 0.906 269 A CB 1.080 20.282 19.000 0.337 0.000 1.054 269 A HN 0.192 nan 8.150 nan 0.000 0.484 270 P HA -0.155 nan 4.420 nan 0.000 0.219 270 P C 1.620 178.893 177.300 -0.046 0.000 1.150 270 P CA 0.495 63.609 63.100 0.024 0.000 0.814 270 P CB 0.267 31.927 31.700 -0.068 0.000 0.787 271 L N -0.705 120.445 121.223 -0.121 0.000 2.042 271 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 271 L C 2.185 178.941 176.870 -0.189 0.000 1.076 271 L CA 1.874 56.587 54.840 -0.211 0.000 0.749 271 L CB -0.229 41.614 42.059 -0.360 0.000 0.893 271 L HN -0.168 nan 8.230 nan 0.000 0.432 272 K N -1.764 118.519 120.400 -0.194 0.000 2.370 272 K HA 0.171 4.490 4.320 -0.001 0.000 0.194 272 K C 0.419 176.635 176.600 -0.640 0.000 1.070 272 K CA 0.500 56.555 56.287 -0.387 0.000 0.998 272 K CB 0.370 32.612 32.500 -0.429 0.000 0.911 272 K HN 0.431 nan 8.250 nan 0.000 0.533 273 H N -0.640 118.440 119.070 0.017 0.000 2.651 273 H HA 0.391 4.947 4.556 -0.001 0.000 0.241 273 H C 0.360 175.759 175.328 0.118 0.000 1.225 273 H CA -0.084 55.989 56.048 0.042 0.000 0.942 273 H CB 0.951 30.674 29.762 -0.064 0.000 1.996 273 H HN 0.083 nan 8.280 nan 0.000 0.600 274 G N 0.694 109.561 108.800 0.112 0.000 2.921 274 G HA2 0.587 4.547 3.960 -0.001 0.000 0.291 274 G HA3 0.587 4.547 3.960 -0.001 0.000 0.291 274 G C -0.871 174.058 174.900 0.048 0.000 1.370 274 G CA -1.077 44.076 45.100 0.089 0.000 0.847 274 G HN 0.239 nan 8.290 nan 0.000 0.532 275 R N -1.246 119.279 120.500 0.042 0.000 2.771 275 R HA 0.705 5.045 4.340 -0.001 0.000 0.274 275 R C -0.939 175.394 176.300 0.056 0.000 0.987 275 R CA -0.773 55.355 56.100 0.047 0.000 0.908 275 R CB 1.553 31.877 30.300 0.040 0.000 1.213 275 R HN 0.363 nan 8.270 nan 0.000 0.468 276 V N 1.253 121.221 119.914 0.089 0.000 2.788 276 V HA 0.370 4.490 4.120 -0.001 0.000 0.307 276 V C 0.888 177.017 176.094 0.057 0.000 1.069 276 V CA 1.175 63.545 62.300 0.116 0.000 1.173 276 V CB 0.597 32.516 31.823 0.160 0.000 0.925 276 V HN 0.987 nan 8.190 nan 0.000 0.492 277 G N 3.418 112.250 108.800 0.053 0.000 2.663 277 G HA2 0.709 4.669 3.960 -0.001 0.000 0.299 277 G HA3 0.709 4.669 3.960 -0.001 0.000 0.299 277 G C -1.551 173.340 174.900 -0.014 0.000 1.372 277 G CA -0.836 44.265 45.100 0.002 0.000 0.781 277 G HN 0.566 nan 8.290 nan 0.000 0.491 278 I N 0.805 121.336 120.570 -0.065 0.000 2.439 278 I HA 0.519 4.688 4.170 -0.001 0.000 0.283 278 I C -1.417 174.720 176.117 0.033 0.000 1.023 278 I CA -0.561 60.650 61.300 -0.148 0.000 1.100 278 I CB 1.676 39.444 38.000 -0.386 0.000 1.238 278 I HN 0.473 nan 8.210 nan 0.000 0.445 279 Y N 5.749 125.989 120.300 -0.100 0.000 2.677 279 Y HA 0.361 4.911 4.550 -0.001 0.000 0.334 279 Y C -0.375 175.532 175.900 0.012 0.000 1.196 279 Y CA -1.661 56.322 58.100 -0.196 0.000 1.059 279 Y CB 1.133 39.332 38.460 -0.435 0.000 1.315 279 Y HN 0.476 nan 8.280 nan 0.000 0.455 280 F N 1.374 121.097 119.950 -0.378 0.000 3.057 280 F HA -0.130 4.396 4.527 -0.001 0.000 0.287 280 F C 1.379 177.176 175.800 -0.004 0.000 0.834 280 F CA 1.594 59.469 58.000 -0.208 0.000 1.147 280 F CB -1.661 37.344 39.000 0.007 0.000 1.245 280 F HN 1.133 nan 8.300 nan 0.000 0.509 281 G N -0.242 108.648 108.800 0.149 0.000 2.153 281 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.252 281 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.252 281 G C 0.078 175.186 174.900 0.346 0.000 0.994 281 G CA 0.572 45.818 45.100 0.244 0.000 0.698 281 G HN 1.065 nan 8.290 nan 0.000 0.521 282 M N -2.434 117.354 119.600 0.314 0.000 2.569 282 M HA 0.785 5.265 4.480 -0.001 0.000 0.279 282 M C -0.746 175.648 176.300 0.156 0.000 1.253 282 M CA -1.305 54.188 55.300 0.322 0.000 0.867 282 M CB 1.689 34.462 32.600 0.289 0.000 1.727 282 M HN -0.003 nan 8.290 nan 0.000 0.467 283 K N 1.642 122.151 120.400 0.181 0.000 2.264 283 K HA 0.825 5.145 4.320 -0.001 0.000 0.277 283 K C -1.493 175.291 176.600 0.307 0.000 1.067 283 K CA 0.053 56.412 56.287 0.120 0.000 0.900 283 K CB 0.962 33.579 32.500 0.195 0.000 1.124 283 K HN 0.859 nan 8.250 nan 0.000 0.469 284 A N 4.717 127.692 122.820 0.259 0.000 2.601 284 A HA 0.552 4.871 4.320 -0.001 0.000 0.291 284 A C -2.937 174.741 177.584 0.157 0.000 1.075 284 A CA -1.463 50.734 52.037 0.267 0.000 0.671 284 A CB 1.204 20.299 19.000 0.158 0.000 1.277 284 A HN 0.585 nan 8.150 nan 0.000 0.417 285 P HA 0.359 nan 4.420 nan 0.000 0.267 285 P C -0.662 176.626 177.300 -0.021 0.000 1.205 285 P CA 0.526 63.638 63.100 0.020 0.000 0.765 285 P CB 0.463 32.126 31.700 -0.061 0.000 0.828 286 M N 0.855 120.460 119.600 0.007 0.000 2.664 286 M HA 0.553 5.033 4.480 -0.001 0.000 0.279 286 M C -0.583 175.718 176.300 0.002 0.000 1.275 286 M CA -1.353 53.946 55.300 -0.002 0.000 0.829 286 M CB 1.752 34.397 32.600 0.075 0.000 1.727 286 M HN -0.072 nan 8.290 nan 0.000 0.459 287 M N 2.966 122.561 119.600 -0.008 0.000 2.143 287 M HA 0.346 4.826 4.480 -0.001 0.000 0.348 287 M C -0.799 175.494 176.300 -0.012 0.000 1.375 287 M CA 0.403 55.693 55.300 -0.017 0.000 1.124 287 M CB -0.072 32.500 32.600 -0.047 0.000 1.669 287 M HN 0.770 nan 8.290 nan 0.000 0.469 288 Q N 1.157 120.948 119.800 -0.015 0.000 2.472 288 Q HA 0.578 4.918 4.340 -0.001 0.000 0.281 288 Q C -0.642 175.344 176.000 -0.024 0.000 0.997 288 Q CA -1.049 54.733 55.803 -0.036 0.000 0.828 288 Q CB 0.983 29.687 28.738 -0.057 0.000 1.443 288 Q HN 0.650 nan 8.270 nan 0.000 0.390 289 T N -1.585 112.948 114.554 -0.035 0.000 2.701 289 T HA 0.428 4.777 4.350 -0.001 0.000 0.303 289 T C 1.244 175.932 174.700 -0.020 0.000 1.030 289 T CA 0.037 62.123 62.100 -0.023 0.000 1.010 289 T CB 0.731 69.582 68.868 -0.029 0.000 1.007 289 T HN 0.801 nan 8.240 nan 0.000 0.532 290 A N 0.172 122.986 122.820 -0.011 0.000 2.015 290 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 290 A C 1.994 179.567 177.584 -0.018 0.000 1.163 290 A CA 1.398 53.430 52.037 -0.009 0.000 0.646 290 A CB -0.920 18.079 19.000 -0.003 0.000 0.806 290 A HN 0.866 nan 8.150 nan 0.000 0.448 291 D N -1.147 119.238 120.400 -0.025 0.000 2.144 291 D HA 0.139 4.778 4.640 -0.001 0.000 0.200 291 D C 1.478 177.750 176.300 -0.046 0.000 0.978 291 D CA 1.818 55.798 54.000 -0.032 0.000 0.833 291 D CB -0.074 40.705 40.800 -0.034 0.000 0.961 291 D HN 0.611 nan 8.370 nan 0.000 0.470 292 G N -0.389 108.375 108.800 -0.061 0.000 2.155 292 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.130 292 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.130 292 G C -0.305 174.513 174.900 -0.137 0.000 1.027 292 G CA -0.532 44.515 45.100 -0.089 0.000 0.705 292 G HN 0.074 nan 8.290 nan 0.000 0.496 293 Q N 1.303 121.031 119.800 -0.119 0.000 2.322 293 Q HA 0.403 4.743 4.340 -0.001 0.000 0.256 293 Q C 0.915 176.821 176.000 -0.157 0.000 0.960 293 Q CA -0.518 55.195 55.803 -0.149 0.000 0.934 293 Q CB 1.474 30.155 28.738 -0.096 0.000 1.200 293 Q HN 0.391 nan 8.270 nan 0.000 0.435 294 I N 2.053 122.468 120.570 -0.258 0.000 2.815 294 I HA -0.083 4.086 4.170 -0.001 0.000 0.291 294 I C 0.993 177.067 176.117 -0.073 0.000 1.209 294 I CA 0.793 61.973 61.300 -0.200 0.000 1.431 294 I CB -0.165 37.613 38.000 -0.370 0.000 1.351 294 I HN 0.515 nan 8.210 nan 0.000 0.585 295 E N 4.166 124.357 120.200 -0.015 0.000 2.334 295 E HA 0.446 4.796 4.350 -0.001 0.000 0.256 295 E C -0.819 175.810 176.600 0.048 0.000 0.958 295 E CA -0.876 55.529 56.400 0.008 0.000 0.821 295 E CB 1.279 30.971 29.700 -0.013 0.000 1.269 295 E HN 0.471 nan 8.360 nan 0.000 0.413 296 E N 0.449 120.674 120.200 0.042 0.000 2.266 296 E HA 0.293 4.643 4.350 -0.001 0.000 0.277 296 E C -1.021 175.592 176.600 0.021 0.000 1.018 296 E CA -0.360 56.076 56.400 0.060 0.000 0.840 296 E CB 1.448 31.190 29.700 0.070 0.000 1.082 296 E HN 0.153 nan 8.360 nan 0.000 0.395 297 S N 2.003 117.714 115.700 0.018 0.000 2.475 297 S HA 0.167 4.637 4.470 -0.001 0.000 0.281 297 S C -0.992 173.604 174.600 -0.005 0.000 1.198 297 S CA -0.562 57.618 58.200 -0.032 0.000 1.063 297 S CB 0.210 63.383 63.200 -0.045 0.000 0.972 297 S HN 0.398 nan 8.310 nan 0.000 0.486 298 Y N 2.524 122.772 120.300 -0.087 0.000 2.352 298 Y HA 0.668 5.218 4.550 -0.001 0.000 0.326 298 Y C 0.031 175.883 175.900 -0.080 0.000 1.166 298 Y CA -0.240 57.814 58.100 -0.077 0.000 1.182 298 Y CB 1.221 39.626 38.460 -0.091 0.000 1.216 298 Y HN 0.615 nan 8.280 nan 0.000 0.474 299 S N 5.539 120.317 115.700 -1.537 0.000 2.580 299 S HA 0.222 4.692 4.470 -0.001 0.000 0.281 299 S C 0.112 174.173 174.600 -0.898 0.000 1.129 299 S CA -0.651 56.918 58.200 -1.052 0.000 0.862 299 S CB 0.634 63.566 63.200 -0.446 0.000 1.090 299 S HN 0.973 nan 8.310 nan 0.000 0.451 300 I N 3.005 123.302 120.570 -0.454 0.000 2.454 300 I HA -0.034 4.135 4.170 -0.001 0.000 0.254 300 I C 0.681 176.733 176.117 -0.109 0.000 1.156 300 I CA 1.381 62.589 61.300 -0.153 0.000 1.433 300 I CB -0.065 37.934 38.000 -0.002 0.000 1.082 300 I HN 0.675 nan 8.210 nan 0.000 0.432 301 S N 0.652 116.290 115.700 -0.103 0.000 2.423 301 S HA 0.529 4.999 4.470 -0.001 0.000 0.317 301 S C 0.981 175.513 174.600 -0.113 0.000 1.065 301 S CA -0.233 57.928 58.200 -0.066 0.000 1.111 301 S CB 1.520 64.719 63.200 -0.002 0.000 0.968 301 S HN 0.309 nan 8.310 nan 0.000 0.474 302 A N 3.788 126.561 122.820 -0.078 0.000 2.032 302 A HA 0.047 4.367 4.320 -0.001 0.000 0.221 302 A C 2.046 179.597 177.584 -0.056 0.000 1.165 302 A CA 1.571 53.569 52.037 -0.066 0.000 0.645 302 A CB -1.216 17.768 19.000 -0.027 0.000 0.807 302 A HN 1.052 nan 8.150 nan 0.000 0.453 303 G N -1.197 107.575 108.800 -0.046 0.000 2.776 303 G HA2 0.182 4.141 3.960 -0.001 0.000 0.209 303 G HA3 0.182 4.141 3.960 -0.001 0.000 0.209 303 G C 0.948 175.813 174.900 -0.060 0.000 1.145 303 G CA 0.481 45.559 45.100 -0.037 0.000 0.791 303 G HN 0.462 nan 8.290 nan 0.000 0.530 304 L N 0.144 121.308 121.223 -0.098 0.000 2.965 304 L HA 0.274 4.614 4.340 -0.001 0.000 0.254 304 L C -0.190 176.626 176.870 -0.091 0.000 1.220 304 L CA -0.181 54.587 54.840 -0.120 0.000 1.023 304 L CB 0.710 42.628 42.059 -0.234 0.000 1.355 304 L HN -0.090 nan 8.230 nan 0.000 0.545 305 D N 0.788 121.154 120.400 -0.057 0.000 3.134 305 D HA 0.086 4.726 4.640 -0.001 0.000 0.248 305 D C -0.381 175.967 176.300 0.081 0.000 1.273 305 D CA 0.066 54.051 54.000 -0.024 0.000 0.904 305 D CB 0.066 40.845 40.800 -0.035 0.000 1.089 305 D HN -0.076 nan 8.370 nan 0.000 0.478 306 F N 0.953 120.828 119.950 -0.124 0.000 2.405 306 F HA 0.376 4.902 4.527 -0.001 0.000 0.355 306 F C -1.894 173.836 175.800 -0.117 0.000 1.121 306 F CA -3.221 54.681 58.000 -0.163 0.000 1.112 306 F CB 1.725 40.596 39.000 -0.216 0.000 1.126 306 F HN -0.080 nan 8.300 nan 0.000 0.481 307 P HA -0.018 nan 4.420 nan 0.000 0.239 307 P C 0.019 177.095 177.300 -0.372 0.000 1.184 307 P CA 0.942 63.961 63.100 -0.136 0.000 0.760 307 P CB 0.342 32.156 31.700 0.190 0.000 0.884 308 S N -1.428 113.604 115.700 -1.115 0.000 2.903 308 S HA 0.698 5.168 4.470 -0.001 0.000 0.314 308 S C -1.391 172.598 174.600 -1.017 0.000 1.177 308 S CA -0.568 57.067 58.200 -0.941 0.000 0.859 308 S CB 0.870 63.610 63.200 -0.767 0.000 1.265 308 S HN -0.169 nan 8.310 nan 0.000 0.584 309 V N -1.038 118.564 119.914 -0.521 0.000 3.147 309 V HA 0.903 5.022 4.120 -0.001 0.000 0.306 309 V C 0.199 176.288 176.094 -0.009 0.000 1.209 309 V CA -0.517 61.673 62.300 -0.183 0.000 1.023 309 V CB 0.823 32.530 31.823 -0.194 0.000 1.059 309 V HN 1.136 nan 8.190 nan 0.000 0.435 310 G N 1.857 110.723 108.800 0.110 0.000 2.380 310 G HA2 0.428 4.387 3.960 -0.001 0.000 0.242 310 G HA3 0.428 4.387 3.960 -0.001 0.000 0.242 310 G C -0.912 173.953 174.900 -0.058 0.000 1.298 310 G CA -0.309 44.831 45.100 0.068 0.000 0.878 310 G HN 0.785 nan 8.290 nan 0.000 0.542 311 P HA -0.198 nan 4.420 nan 0.000 0.218 311 P C 1.362 178.523 177.300 -0.232 0.000 1.148 311 P CA 1.141 64.238 63.100 -0.005 0.000 0.822 311 P CB 0.295 32.164 31.700 0.282 0.000 0.784 312 Q N -1.327 118.042 119.800 -0.719 0.000 2.230 312 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 312 Q C 2.234 178.035 176.000 -0.332 0.000 0.963 312 Q CA 0.953 56.246 55.803 -0.850 0.000 0.866 312 Q CB -0.207 27.802 28.738 -1.215 0.000 0.931 312 Q HN 0.359 nan 8.270 nan 0.000 0.452 313 H N -0.652 118.296 119.070 -0.204 0.000 2.363 313 H HA 0.002 4.557 4.556 -0.000 0.000 0.301 313 H C 1.948 177.061 175.328 -0.359 0.000 1.074 313 H CA 1.325 57.270 56.048 -0.172 0.000 1.354 313 H CB -0.166 29.443 29.762 -0.256 0.000 1.397 313 H HN 0.398 nan 8.280 nan 0.000 0.516 314 A N 0.848 123.436 122.820 -0.387 0.000 1.908 314 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 314 A C 2.315 179.549 177.584 -0.585 0.000 1.181 314 A CA 1.681 53.255 52.037 -0.772 0.000 0.627 314 A CB -0.992 17.146 19.000 -1.436 0.000 0.818 314 A HN 0.460 nan 8.150 nan 0.000 0.445 315 Y N 0.459 120.579 120.300 -0.301 0.000 2.133 315 Y HA -0.115 4.434 4.550 -0.000 0.000 0.287 315 Y C 1.949 177.931 175.900 0.136 0.000 1.134 315 Y CA 1.718 59.921 58.100 0.172 0.000 1.133 315 Y CB -0.486 38.184 38.460 0.351 0.000 0.987 315 Y HN 0.196 nan 8.280 nan 0.000 0.502 316 L N 0.431 121.605 121.223 -0.081 0.000 2.127 316 L HA -0.255 4.084 4.340 -0.001 0.000 0.211 316 L C 2.136 178.998 176.870 -0.013 0.000 1.089 316 L CA 1.865 56.657 54.840 -0.080 0.000 0.757 316 L CB -0.657 41.491 42.059 0.150 0.000 0.899 316 L HN 0.309 nan 8.230 nan 0.000 0.434 317 N N -0.519 118.215 118.700 0.057 0.000 2.409 317 N HA -0.141 4.599 4.740 -0.001 0.000 0.179 317 N C 1.923 177.439 175.510 0.009 0.000 1.032 317 N CA 1.065 54.171 53.050 0.093 0.000 0.898 317 N CB 0.135 38.642 38.487 0.033 0.000 0.971 317 N HN 0.308 nan 8.380 nan 0.000 0.441 318 S N 0.112 115.801 115.700 -0.019 0.000 2.414 318 S HA -0.063 4.407 4.470 -0.001 0.000 0.227 318 S C 1.880 176.469 174.600 -0.018 0.000 1.022 318 S CA 0.689 58.918 58.200 0.048 0.000 0.958 318 S CB -0.719 62.618 63.200 0.228 0.000 0.797 318 S HN 0.527 nan 8.310 nan 0.000 0.493 319 I N -2.152 118.337 120.570 -0.136 0.000 3.793 319 I HA 0.524 4.693 4.170 -0.001 0.000 0.315 319 I C 1.533 177.608 176.117 -0.070 0.000 1.275 319 I CA 0.381 61.608 61.300 -0.121 0.000 1.214 319 I CB -0.441 37.420 38.000 -0.231 0.000 1.018 319 I HN 0.425 nan 8.210 nan 0.000 0.439 320 G N 1.746 110.515 108.800 -0.053 0.000 2.175 320 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 320 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 320 G C 1.192 176.063 174.900 -0.049 0.000 0.982 320 G CA 0.319 45.398 45.100 -0.036 0.000 0.641 320 G HN 0.370 nan 8.290 nan 0.000 0.527 321 R N 0.490 120.954 120.500 -0.061 0.000 2.066 321 R HA 0.320 4.660 4.340 -0.001 0.000 0.232 321 R C 1.471 177.705 176.300 -0.110 0.000 1.131 321 R CA 1.717 57.777 56.100 -0.066 0.000 0.955 321 R CB -0.230 30.042 30.300 -0.047 0.000 0.851 321 R HN 0.833 nan 8.270 nan 0.000 0.432 322 A N 0.831 123.601 122.820 -0.084 0.000 2.355 322 A HA 0.436 4.756 4.320 -0.001 0.000 0.324 322 A C -1.270 176.197 177.584 -0.196 0.000 1.117 322 A CA -0.735 51.169 52.037 -0.222 0.000 0.785 322 A CB 1.357 20.261 19.000 -0.161 0.000 1.254 322 A HN 0.095 nan 8.150 nan 0.000 0.453 323 D N 0.402 120.554 120.400 -0.413 0.000 2.362 323 D HA 0.506 5.146 4.640 -0.001 0.000 0.247 323 D C -1.571 174.397 176.300 -0.553 0.000 1.050 323 D CA 0.372 54.200 54.000 -0.286 0.000 0.839 323 D CB 1.593 42.281 40.800 -0.187 0.000 1.283 323 D HN 0.425 nan 8.370 nan 0.000 0.477 324 Y N 0.188 120.443 120.300 -0.075 0.000 2.393 324 Y HA 0.413 4.963 4.550 -0.000 0.000 0.341 324 Y C 0.610 176.451 175.900 -0.099 0.000 0.988 324 Y CA -0.862 57.188 58.100 -0.084 0.000 1.078 324 Y CB 1.771 40.187 38.460 -0.072 0.000 1.203 324 Y HN 0.134 nan 8.280 nan 0.000 0.453 325 V N -1.270 118.624 119.914 -0.034 0.000 3.145 325 V HA 0.845 4.965 4.120 -0.001 0.000 0.311 325 V C -0.570 175.541 176.094 0.029 0.000 1.238 325 V CA -0.921 61.352 62.300 -0.045 0.000 1.066 325 V CB 1.735 33.419 31.823 -0.232 0.000 1.144 325 V HN 0.625 nan 8.190 nan 0.000 0.465 326 S N -0.013 115.729 115.700 0.070 0.000 2.568 326 S HA 0.868 5.338 4.470 -0.001 0.000 0.293 326 S C -1.328 173.348 174.600 0.127 0.000 1.089 326 S CA -0.657 57.607 58.200 0.107 0.000 0.945 326 S CB 1.355 64.622 63.200 0.111 0.000 1.077 326 S HN 0.732 nan 8.310 nan 0.000 0.485 327 I N 3.126 123.795 120.570 0.166 0.000 2.571 327 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 327 I C 0.300 176.515 176.117 0.163 0.000 1.115 327 I CA -0.302 61.096 61.300 0.162 0.000 1.045 327 I CB 1.739 39.844 38.000 0.175 0.000 1.238 327 I HN 0.590 nan 8.210 nan 0.000 0.424 328 T N 4.200 118.807 114.554 0.088 0.000 2.813 328 T HA 0.075 4.425 4.350 -0.001 0.000 0.297 328 T C 1.064 175.788 174.700 0.040 0.000 1.036 328 T CA -0.309 61.847 62.100 0.092 0.000 1.044 328 T CB 0.822 69.737 68.868 0.079 0.000 0.993 328 T HN 0.442 nan 8.240 nan 0.000 0.535 329 D N 1.056 121.514 120.400 0.096 0.000 2.104 329 D HA -0.112 4.527 4.640 -0.001 0.000 0.194 329 D C 1.721 178.021 176.300 -0.000 0.000 0.994 329 D CA 1.229 55.263 54.000 0.056 0.000 0.830 329 D CB -0.192 40.691 40.800 0.139 0.000 0.959 329 D HN 0.479 nan 8.370 nan 0.000 0.452 330 D N 0.669 121.094 120.400 0.042 0.000 2.144 330 D HA -0.120 4.520 4.640 -0.001 0.000 0.199 330 D C 1.945 178.244 176.300 -0.002 0.000 0.984 330 D CA 0.744 54.760 54.000 0.027 0.000 0.834 330 D CB -0.194 40.633 40.800 0.046 0.000 0.955 330 D HN 0.426 nan 8.370 nan 0.000 0.465 331 E N 0.384 120.572 120.200 -0.019 0.000 2.106 331 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 331 E C 2.048 178.602 176.600 -0.076 0.000 0.984 331 E CA 0.893 57.275 56.400 -0.030 0.000 0.806 331 E CB 0.003 29.694 29.700 -0.015 0.000 0.750 331 E HN 0.195 nan 8.360 nan 0.000 0.458 332 A N 0.995 123.700 122.820 -0.193 0.000 1.929 332 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 332 A C 2.077 179.617 177.584 -0.074 0.000 1.176 332 A CA 0.705 52.574 52.037 -0.280 0.000 0.628 332 A CB -0.270 18.265 19.000 -0.774 0.000 0.816 332 A HN 0.110 nan 8.150 nan 0.000 0.444 333 L N 0.100 121.291 121.223 -0.053 0.000 2.046 333 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 333 L C 2.443 179.368 176.870 0.092 0.000 1.077 333 L CA 2.130 56.970 54.840 0.001 0.000 0.747 333 L CB -0.783 41.267 42.059 -0.015 0.000 0.896 333 L HN 0.545 nan 8.230 nan 0.000 0.432 334 E N -0.311 119.923 120.200 0.056 0.000 2.072 334 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 334 E C 2.046 178.695 176.600 0.082 0.000 0.985 334 E CA 1.243 57.683 56.400 0.066 0.000 0.801 334 E CB 0.142 29.864 29.700 0.037 0.000 0.750 334 E HN 0.424 nan 8.360 nan 0.000 0.452 335 A N 0.599 123.460 122.820 0.068 0.000 1.933 335 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 335 A C 2.100 179.744 177.584 0.100 0.000 1.175 335 A CA 1.232 53.309 52.037 0.065 0.000 0.628 335 A CB -0.928 18.098 19.000 0.043 0.000 0.814 335 A HN 0.424 nan 8.150 nan 0.000 0.444 336 F N 0.865 120.805 119.950 -0.016 0.000 2.046 336 F HA -0.203 4.323 4.527 -0.001 0.000 0.297 336 F C 2.205 177.998 175.800 -0.013 0.000 1.123 336 F CA 2.376 60.369 58.000 -0.012 0.000 1.199 336 F CB -0.224 38.768 39.000 -0.013 0.000 0.972 336 F HN 0.121 nan 8.300 nan 0.000 0.474 337 K N -0.520 120.014 120.400 0.225 0.000 2.063 337 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 337 K C 1.978 178.565 176.600 -0.022 0.000 1.048 337 K CA 2.029 58.368 56.287 0.087 0.000 0.928 337 K CB -0.661 31.914 32.500 0.126 0.000 0.713 337 K HN 0.278 nan 8.250 nan 0.000 0.442 338 T N 1.619 116.191 114.554 0.029 0.000 2.746 338 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 338 T C 1.708 176.435 174.700 0.045 0.000 1.039 338 T CA 1.043 63.193 62.100 0.083 0.000 1.142 338 T CB -0.174 68.762 68.868 0.113 0.000 0.866 338 T HN 0.068 nan 8.240 nan 0.000 0.444 339 L N 0.596 121.796 121.223 -0.037 0.000 2.093 339 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 339 L C 2.476 179.261 176.870 -0.142 0.000 1.085 339 L CA 1.415 56.211 54.840 -0.073 0.000 0.755 339 L CB -0.683 41.315 42.059 -0.101 0.000 0.904 339 L HN 0.331 nan 8.230 nan 0.000 0.435 340 C N -0.915 118.243 119.300 -0.236 0.000 2.432 340 C HA -0.139 4.321 4.460 -0.001 0.000 0.277 340 C C 2.874 177.744 174.990 -0.200 0.000 1.249 340 C CA 1.037 59.904 59.018 -0.251 0.000 1.725 340 C CB -0.991 26.559 27.740 -0.316 0.000 2.028 340 C HN 0.540 nan 8.230 nan 0.000 0.477 341 R N -0.436 119.923 120.500 -0.235 0.000 2.115 341 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 341 R C 1.937 177.960 176.300 -0.460 0.000 1.111 341 R CA 1.206 57.095 56.100 -0.352 0.000 0.976 341 R CB -0.182 29.850 30.300 -0.447 0.000 0.870 341 R HN 0.661 nan 8.270 nan 0.000 0.445 342 H N -1.223 117.808 119.070 -0.066 0.000 2.654 342 H HA 0.173 4.729 4.556 -0.001 0.000 0.264 342 H C 0.814 176.105 175.328 -0.062 0.000 0.954 342 H CA 0.419 56.432 56.048 -0.058 0.000 1.199 342 H CB 1.048 30.778 29.762 -0.053 0.000 1.446 342 H HN 0.205 nan 8.280 nan 0.000 0.516 343 E N -0.598 119.604 120.200 0.004 0.000 2.571 343 E HA 0.154 4.504 4.350 -0.001 0.000 0.222 343 E C 1.130 177.699 176.600 -0.050 0.000 0.904 343 E CA 0.539 56.927 56.400 -0.020 0.000 1.157 343 E CB 1.362 31.049 29.700 -0.023 0.000 1.158 343 E HN 0.426 nan 8.360 nan 0.000 0.540 344 G N 2.248 111.001 108.800 -0.079 0.000 2.147 344 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 344 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 344 G C 0.148 174.991 174.900 -0.094 0.000 1.005 344 G CA 0.438 45.485 45.100 -0.087 0.000 0.713 344 G HN 0.215 nan 8.290 nan 0.000 0.515 345 I N 0.635 121.138 120.570 -0.112 0.000 2.418 345 I HA 0.432 4.601 4.170 -0.001 0.000 0.287 345 I C 0.431 176.431 176.117 -0.195 0.000 1.008 345 I CA -1.062 60.168 61.300 -0.116 0.000 1.104 345 I CB 1.750 39.703 38.000 -0.080 0.000 1.264 345 I HN -0.060 nan 8.210 nan 0.000 0.438 346 I N 8.562 129.008 120.570 -0.207 0.000 2.281 346 I HA 0.253 4.422 4.170 -0.001 0.000 0.293 346 I C -2.085 173.910 176.117 -0.204 0.000 1.085 346 I CA -1.602 59.497 61.300 -0.335 0.000 1.257 346 I CB 0.496 38.365 38.000 -0.219 0.000 1.430 346 I HN 0.250 nan 8.210 nan 0.000 0.489 347 P HA 0.246 nan 4.420 nan 0.000 0.281 347 P C -0.508 176.900 177.300 0.179 0.000 1.249 347 P CA -0.440 62.653 63.100 -0.010 0.000 0.810 347 P CB 1.435 33.131 31.700 -0.006 0.000 1.008 348 A N 2.718 125.635 122.820 0.162 0.000 2.462 348 A HA 0.098 4.418 4.320 -0.001 0.000 0.243 348 A C 1.727 179.448 177.584 0.229 0.000 1.076 348 A CA -0.320 51.830 52.037 0.188 0.000 0.773 348 A CB -0.666 18.407 19.000 0.123 0.000 1.010 348 A HN 0.657 nan 8.150 nan 0.000 0.493 349 L N 0.926 122.268 121.223 0.198 0.000 2.261 349 L HA -0.212 4.128 4.340 -0.001 0.000 0.216 349 L C 2.183 179.206 176.870 0.256 0.000 1.114 349 L CA 1.479 56.420 54.840 0.169 0.000 0.777 349 L CB -0.360 41.719 42.059 0.033 0.000 0.910 349 L HN 0.849 nan 8.230 nan 0.000 0.440 350 E N -0.351 119.949 120.200 0.166 0.000 2.028 350 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 350 E C 2.292 178.987 176.600 0.160 0.000 0.988 350 E CA 1.517 57.982 56.400 0.108 0.000 0.799 350 E CB -0.175 29.545 29.700 0.033 0.000 0.755 350 E HN 0.295 nan 8.360 nan 0.000 0.447 351 S N 0.507 116.285 115.700 0.130 0.000 2.382 351 S HA -0.137 4.332 4.470 -0.001 0.000 0.228 351 S C 2.047 176.732 174.600 0.141 0.000 1.027 351 S CA 1.081 59.345 58.200 0.107 0.000 0.991 351 S CB -0.319 62.931 63.200 0.083 0.000 0.823 351 S HN 0.100 nan 8.310 nan 0.000 0.469 352 S N 0.926 116.733 115.700 0.179 0.000 2.440 352 S HA -0.134 4.335 4.470 -0.001 0.000 0.238 352 S C 1.497 176.147 174.600 0.083 0.000 1.010 352 S CA 1.144 59.428 58.200 0.141 0.000 0.972 352 S CB -0.343 62.966 63.200 0.182 0.000 0.774 352 S HN 0.600 nan 8.310 nan 0.000 0.501 353 H N 1.030 120.140 119.070 0.066 0.000 2.395 353 H HA 0.216 4.772 4.556 -0.000 0.000 0.299 353 H C 2.282 177.654 175.328 0.073 0.000 1.070 353 H CA 1.193 57.277 56.048 0.060 0.000 1.356 353 H CB -0.323 29.460 29.762 0.035 0.000 1.401 353 H HN 0.403 nan 8.280 nan 0.000 0.524 354 A N 0.510 123.438 122.820 0.181 0.000 1.872 354 A HA -0.092 4.228 4.320 -0.001 0.000 0.214 354 A C 2.219 179.877 177.584 0.124 0.000 1.187 354 A CA 1.279 53.395 52.037 0.132 0.000 0.614 354 A CB -0.746 18.306 19.000 0.086 0.000 0.826 354 A HN 0.338 nan 8.150 nan 0.000 0.442 355 L N 0.016 121.296 121.223 0.095 0.000 2.046 355 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 355 L C 2.655 179.559 176.870 0.055 0.000 1.077 355 L CA 2.244 57.123 54.840 0.065 0.000 0.747 355 L CB -0.816 41.273 42.059 0.050 0.000 0.896 355 L HN 0.352 nan 8.230 nan 0.000 0.432 356 A N -1.317 121.538 122.820 0.058 0.000 1.917 356 A HA -0.345 3.975 4.320 -0.001 0.000 0.219 356 A C 2.293 179.904 177.584 0.044 0.000 1.182 356 A CA 2.066 54.123 52.037 0.034 0.000 0.633 356 A CB -1.109 17.893 19.000 0.003 0.000 0.819 356 A HN 0.751 nan 8.150 nan 0.000 0.448 357 H N -0.405 118.677 119.070 0.021 0.000 2.389 357 H HA 0.145 4.701 4.556 -0.000 0.000 0.299 357 H C 2.147 177.479 175.328 0.007 0.000 1.081 357 H CA 1.637 57.696 56.048 0.018 0.000 1.345 357 H CB -0.212 29.567 29.762 0.028 0.000 1.393 357 H HN 0.391 nan 8.280 nan 0.000 0.520 358 A N 0.461 123.270 122.820 -0.017 0.000 1.969 358 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 358 A C 2.391 179.918 177.584 -0.095 0.000 1.169 358 A CA 1.311 53.316 52.037 -0.053 0.000 0.635 358 A CB -0.715 18.295 19.000 0.017 0.000 0.810 358 A HN 0.482 nan 8.150 nan 0.000 0.445 359 L N -0.857 120.323 121.223 -0.073 0.000 2.141 359 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 359 L C 2.586 179.396 176.870 -0.099 0.000 1.094 359 L CA 1.669 56.468 54.840 -0.068 0.000 0.763 359 L CB -0.383 41.654 42.059 -0.038 0.000 0.908 359 L HN 0.455 nan 8.230 nan 0.000 0.437 360 K N 0.563 120.872 120.400 -0.151 0.000 2.062 360 K HA -0.131 4.189 4.320 -0.001 0.000 0.205 360 K C 2.195 178.677 176.600 -0.197 0.000 1.051 360 K CA 1.187 57.370 56.287 -0.172 0.000 0.941 360 K CB -0.001 32.373 32.500 -0.211 0.000 0.719 360 K HN 0.171 nan 8.250 nan 0.000 0.440 361 M N 0.444 119.876 119.600 -0.281 0.000 2.213 361 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 361 M C 2.357 178.590 176.300 -0.111 0.000 1.062 361 M CA 1.516 56.698 55.300 -0.197 0.000 1.105 361 M CB -0.137 32.352 32.600 -0.187 0.000 1.385 361 M HN 0.327 nan 8.290 nan 0.000 0.417 362 M N -0.242 119.298 119.600 -0.101 0.000 2.134 362 M HA -0.145 4.335 4.480 -0.001 0.000 0.262 362 M C 2.106 178.367 176.300 -0.064 0.000 1.076 362 M CA 1.739 56.996 55.300 -0.072 0.000 1.143 362 M CB -0.039 32.520 32.600 -0.067 0.000 1.346 362 M HN -0.004 nan 8.290 nan 0.000 0.421 363 R N 0.484 120.943 120.500 -0.068 0.000 2.096 363 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 363 R C 1.937 178.208 176.300 -0.048 0.000 1.127 363 R CA 1.936 58.003 56.100 -0.055 0.000 0.968 363 R CB -0.291 29.979 30.300 -0.052 0.000 0.861 363 R HN 0.548 nan 8.270 nan 0.000 0.440 364 E N -0.008 120.159 120.200 -0.054 0.000 2.204 364 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 364 E C 0.078 176.657 176.600 -0.036 0.000 0.989 364 E CA 0.851 57.226 56.400 -0.042 0.000 0.824 364 E CB 0.213 29.886 29.700 -0.046 0.000 0.756 364 E HN 0.399 nan 8.360 nan 0.000 0.477 365 Q N -0.088 119.688 119.800 -0.040 0.000 3.484 365 Q HA 0.126 4.466 4.340 -0.001 0.000 0.255 365 Q C -2.199 173.781 176.000 -0.034 0.000 0.909 365 Q CA -1.169 54.614 55.803 -0.033 0.000 0.774 365 Q CB 1.349 30.069 28.738 -0.030 0.000 1.431 365 Q HN 0.056 nan 8.270 nan 0.000 0.423 366 P HA -0.172 nan 4.420 nan 0.000 0.226 366 P C 0.291 177.573 177.300 -0.030 0.000 1.146 366 P CA 1.200 64.279 63.100 -0.035 0.000 0.773 366 P CB 0.514 32.194 31.700 -0.035 0.000 0.772 367 E N -0.404 119.781 120.200 -0.025 0.000 2.481 367 E HA 0.074 4.423 4.350 -0.001 0.000 0.198 367 E C 0.685 177.273 176.600 -0.020 0.000 1.027 367 E CA -0.120 56.267 56.400 -0.021 0.000 0.900 367 E CB 0.170 29.860 29.700 -0.018 0.000 0.993 367 E HN 0.357 nan 8.360 nan 0.000 0.482 368 K N 2.145 122.531 120.400 -0.023 0.000 2.297 368 K HA 0.062 4.382 4.320 -0.001 0.000 0.286 368 K C -0.150 176.437 176.600 -0.021 0.000 1.053 368 K CA -0.140 56.134 56.287 -0.021 0.000 0.940 368 K CB 0.653 33.138 32.500 -0.024 0.000 1.019 368 K HN -0.142 nan 8.250 nan 0.000 0.475 369 E N 4.750 124.940 120.200 -0.017 0.000 2.180 369 E HA -0.012 4.337 4.350 -0.001 0.000 0.283 369 E C -1.185 175.407 176.600 -0.013 0.000 1.061 369 E CA -0.199 56.193 56.400 -0.014 0.000 0.861 369 E CB 0.568 30.263 29.700 -0.010 0.000 1.056 369 E HN 0.591 nan 8.360 nan 0.000 0.407 370 Q N 4.335 124.128 119.800 -0.012 0.000 2.295 370 Q HA 0.313 4.653 4.340 -0.001 0.000 0.268 370 Q C -1.460 174.541 176.000 0.001 0.000 1.010 370 Q CA -0.824 54.972 55.803 -0.012 0.000 0.856 370 Q CB 1.225 29.950 28.738 -0.020 0.000 1.349 370 Q HN 0.518 nan 8.270 nan 0.000 0.412 371 L N 5.061 126.288 121.223 0.007 0.000 2.264 371 L HA 0.492 4.832 4.340 -0.001 0.000 0.287 371 L C -1.409 175.475 176.870 0.022 0.000 1.039 371 L CA -0.593 54.270 54.840 0.038 0.000 0.829 371 L CB 0.493 42.572 42.059 0.034 0.000 1.211 371 L HN 0.705 nan 8.230 nan 0.000 0.427 372 L N 5.085 126.337 121.223 0.048 0.000 2.330 372 L HA 0.668 5.008 4.340 -0.001 0.000 0.271 372 L C -0.659 176.257 176.870 0.077 0.000 1.013 372 L CA -0.993 53.865 54.840 0.030 0.000 0.816 372 L CB 2.183 44.255 42.059 0.020 0.000 1.287 372 L HN 0.204 nan 8.230 nan 0.000 0.435 373 V N 2.312 122.249 119.914 0.038 0.000 2.525 373 V HA 0.376 4.496 4.120 -0.001 0.000 0.299 373 V C -0.301 175.833 176.094 0.066 0.000 1.034 373 V CA -0.572 61.769 62.300 0.068 0.000 0.863 373 V CB 2.271 34.106 31.823 0.020 0.000 0.999 373 V HN 0.427 nan 8.190 nan 0.000 0.423 374 V N 3.895 123.858 119.914 0.082 0.000 2.435 374 V HA 0.408 4.528 4.120 -0.001 0.000 0.290 374 V C 0.129 176.266 176.094 0.072 0.000 1.030 374 V CA -0.690 61.655 62.300 0.075 0.000 0.881 374 V CB 1.986 33.848 31.823 0.065 0.000 0.983 374 V HN 0.877 nan 8.190 nan 0.000 0.445 375 N N 4.767 123.503 118.700 0.060 0.000 2.415 375 N HA 0.133 4.873 4.740 -0.001 0.000 0.246 375 N C -0.457 175.067 175.510 0.023 0.000 1.078 375 N CA -0.279 52.794 53.050 0.038 0.000 0.942 375 N CB 0.605 39.093 38.487 0.002 0.000 1.140 375 N HN 0.520 nan 8.380 nan 0.000 0.501 376 L N 4.138 125.383 121.223 0.037 0.000 2.387 376 L HA 0.088 4.428 4.340 -0.001 0.000 0.267 376 L C 1.361 178.252 176.870 0.035 0.000 1.197 376 L CA 0.299 55.161 54.840 0.036 0.000 1.070 376 L CB -0.932 41.150 42.059 0.038 0.000 1.349 376 L HN 0.706 nan 8.230 nan 0.000 0.422 377 S N 1.582 117.287 115.700 0.007 0.000 2.423 377 S HA -0.043 4.426 4.470 -0.001 0.000 0.238 377 S C 0.916 175.592 174.600 0.127 0.000 1.028 377 S CA 0.732 58.934 58.200 0.002 0.000 1.000 377 S CB -0.068 63.044 63.200 -0.147 0.000 0.797 377 S HN 0.671 nan 8.310 nan 0.000 0.487 378 G N 0.444 109.302 108.800 0.096 0.000 2.559 378 G HA2 0.554 4.514 3.960 -0.001 0.000 0.291 378 G HA3 0.554 4.514 3.960 -0.001 0.000 0.291 378 G C -1.425 173.516 174.900 0.069 0.000 1.424 378 G CA -1.226 43.930 45.100 0.094 0.000 0.786 378 G HN 0.505 nan 8.290 nan 0.000 0.485 379 R N -1.022 119.510 120.500 0.054 0.000 2.500 379 R HA 0.659 4.999 4.340 -0.001 0.000 0.277 379 R C 0.643 176.988 176.300 0.075 0.000 1.026 379 R CA -0.164 55.962 56.100 0.044 0.000 1.058 379 R CB 1.585 31.895 30.300 0.017 0.000 1.078 379 R HN 0.701 nan 8.270 nan 0.000 0.509 380 G N 0.420 109.277 108.800 0.096 0.000 3.502 380 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.267 380 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.267 380 G C 0.280 175.271 174.900 0.152 0.000 1.090 380 G CA -0.325 44.892 45.100 0.195 0.000 0.795 380 G HN 0.726 nan 8.290 nan 0.000 0.535 381 D N 1.842 122.279 120.400 0.061 0.000 2.182 381 D HA -0.130 4.510 4.640 -0.001 0.000 0.201 381 D C 2.154 178.456 176.300 0.004 0.000 0.986 381 D CA 1.101 55.107 54.000 0.009 0.000 0.847 381 D CB 0.257 41.056 40.800 -0.003 0.000 0.942 381 D HN 0.479 nan 8.370 nan 0.000 0.467 382 K N 0.573 121.006 120.400 0.056 0.000 2.504 382 K HA -0.013 4.306 4.320 -0.001 0.000 0.195 382 K C 1.015 177.669 176.600 0.090 0.000 1.036 382 K CA 0.811 57.153 56.287 0.090 0.000 0.984 382 K CB 0.204 32.757 32.500 0.089 0.000 0.788 382 K HN -0.024 nan 8.250 nan 0.000 0.488 383 D N 0.658 121.092 120.400 0.057 0.000 2.379 383 D HA 0.066 4.706 4.640 -0.001 0.000 0.208 383 D C 1.516 177.772 176.300 -0.073 0.000 1.065 383 D CA 0.288 54.284 54.000 -0.006 0.000 0.848 383 D CB 0.137 40.903 40.800 -0.056 0.000 0.949 383 D HN 0.405 nan 8.370 nan 0.000 0.509 384 I N -2.215 118.293 120.570 -0.103 0.000 2.657 384 I HA -0.189 3.981 4.170 -0.001 0.000 0.261 384 I C 1.528 177.487 176.117 -0.264 0.000 1.212 384 I CA 1.323 62.499 61.300 -0.207 0.000 1.453 384 I CB -0.462 37.324 38.000 -0.357 0.000 1.092 384 I HN -0.242 nan 8.210 nan 0.000 0.452 385 F N 1.285 121.281 119.950 0.076 0.000 2.220 385 F HA 0.055 4.582 4.527 -0.001 0.000 0.290 385 F C 2.584 178.424 175.800 0.067 0.000 1.080 385 F CA 1.283 59.346 58.000 0.105 0.000 1.318 385 F CB -1.401 37.642 39.000 0.071 0.000 1.063 385 F HN -0.045 nan 8.300 nan 0.000 0.498 386 T N 0.506 115.166 114.554 0.177 0.000 2.597 386 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 386 T C 2.215 176.923 174.700 0.014 0.000 1.053 386 T CA 1.971 64.109 62.100 0.064 0.000 1.165 386 T CB -0.851 68.012 68.868 -0.008 0.000 0.863 386 T HN 0.041 nan 8.240 nan 0.000 0.427 387 V N 1.169 121.032 119.914 -0.085 0.000 2.392 387 V HA -0.208 3.912 4.120 -0.001 0.000 0.249 387 V C 2.378 178.513 176.094 0.068 0.000 1.059 387 V CA 1.917 64.147 62.300 -0.117 0.000 1.051 387 V CB -0.829 30.806 31.823 -0.312 0.000 0.658 387 V HN 0.533 nan 8.190 nan 0.000 0.455 388 H N 0.931 120.000 119.070 -0.000 0.000 2.389 388 H HA -0.113 4.443 4.556 -0.001 0.000 0.299 388 H C 1.915 177.274 175.328 0.052 0.000 1.081 388 H CA 1.709 57.784 56.048 0.045 0.000 1.345 388 H CB -0.290 29.529 29.762 0.096 0.000 1.393 388 H HN 0.408 nan 8.280 nan 0.000 0.520 389 D N -0.329 120.106 120.400 0.058 0.000 2.312 389 D HA -0.075 4.565 4.640 -0.001 0.000 0.211 389 D C 1.971 178.272 176.300 0.002 0.000 0.964 389 D CA 0.405 54.389 54.000 -0.027 0.000 0.877 389 D CB 0.269 41.071 40.800 0.003 0.000 0.924 389 D HN 0.399 nan 8.370 nan 0.000 0.515 390 I N 0.062 120.652 120.570 0.033 0.000 2.731 390 I HA 0.098 4.267 4.170 -0.001 0.000 0.260 390 I C 1.028 177.171 176.117 0.045 0.000 1.138 390 I CA 0.599 61.919 61.300 0.033 0.000 1.461 390 I CB -0.575 37.440 38.000 0.025 0.000 1.128 390 I HN -0.057 nan 8.210 nan 0.000 0.438 391 L N 0.000 121.271 121.223 0.079 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.904 54.840 0.106 0.000 0.813 391 L CB 0.000 42.108 42.059 0.082 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502