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 1jrx_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TADKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.771 177.584 0.312 0.000 1.274 1 A CA 0.000 52.197 52.037 0.267 0.000 0.836 1 A CB 0.000 19.153 19.000 0.255 0.000 0.831 2 D N 0.227 120.726 120.400 0.165 0.000 2.348 2 D HA 0.132 4.770 4.640 -0.004 0.000 0.211 2 D C 0.127 176.462 176.300 0.059 0.000 0.998 2 D CA 1.633 55.726 54.000 0.155 0.000 0.873 2 D CB 0.057 40.918 40.800 0.102 0.000 0.925 2 D HN 0.682 nan 8.370 nan 0.000 0.524 3 N N -1.603 116.943 118.700 -0.256 0.000 3.127 3 N HA 0.020 4.758 4.740 -0.004 0.000 0.239 3 N C 0.097 175.017 175.510 -0.983 0.000 1.407 3 N CA -0.701 51.983 53.050 -0.610 0.000 0.891 3 N CB 0.971 39.360 38.487 -0.164 0.000 1.447 3 N HN -0.230 nan 8.380 nan 0.000 0.507 4 L N 0.390 121.099 121.223 -0.857 0.000 2.042 4 L HA 0.062 4.399 4.340 -0.004 0.000 0.210 4 L C 2.171 179.035 176.870 -0.011 0.000 1.076 4 L CA 2.645 57.256 54.840 -0.383 0.000 0.749 4 L CB -1.092 40.948 42.059 -0.031 0.000 0.893 4 L HN 0.851 nan 8.230 nan 0.000 0.432 5 A N -0.982 121.750 122.820 -0.146 0.000 1.851 5 A HA -0.272 4.046 4.320 -0.004 0.000 0.216 5 A C 2.251 179.865 177.584 0.049 0.000 1.195 5 A CA 1.923 53.879 52.037 -0.134 0.000 0.622 5 A CB -0.841 17.866 19.000 -0.489 0.000 0.831 5 A HN 0.568 nan 8.150 nan 0.000 0.444 6 E N -1.271 118.940 120.200 0.018 0.000 2.035 6 E HA -0.266 4.082 4.350 -0.004 0.000 0.204 6 E C 1.820 178.461 176.600 0.068 0.000 1.025 6 E CA 1.819 58.249 56.400 0.050 0.000 0.835 6 E CB -0.382 29.333 29.700 0.024 0.000 0.764 6 E HN 0.620 nan 8.360 nan 0.000 0.457 7 F N 0.980 120.896 119.950 -0.057 0.000 2.063 7 F HA -0.303 4.222 4.527 -0.004 0.000 0.298 7 F C 2.257 178.029 175.800 -0.047 0.000 1.109 7 F CA 2.452 60.433 58.000 -0.032 0.000 1.212 7 F CB -0.351 38.634 39.000 -0.025 0.000 0.973 7 F HN 0.164 nan 8.300 nan 0.000 0.480 8 H N -0.864 118.280 119.070 0.123 0.000 2.389 8 H HA -0.086 4.468 4.556 -0.004 0.000 0.299 8 H C 2.286 177.581 175.328 -0.054 0.000 1.081 8 H CA 1.948 58.016 56.048 0.034 0.000 1.345 8 H CB -0.624 29.193 29.762 0.092 0.000 1.393 8 H HN 0.310 nan 8.280 nan 0.000 0.520 9 V N -1.150 118.818 119.914 0.090 0.000 2.913 9 V HA -0.190 3.928 4.120 -0.004 0.000 0.260 9 V C 1.705 177.791 176.094 -0.013 0.000 1.098 9 V CA 1.252 63.582 62.300 0.051 0.000 1.121 9 V CB -0.476 31.388 31.823 0.069 0.000 0.714 9 V HN 0.355 nan 8.190 nan 0.000 0.487 10 Q N 1.388 121.138 119.800 -0.083 0.000 2.135 10 Q HA -0.187 4.151 4.340 -0.004 0.000 0.204 10 Q C 1.361 177.301 176.000 -0.099 0.000 0.981 10 Q CA 2.329 58.063 55.803 -0.115 0.000 0.856 10 Q CB -0.199 28.408 28.738 -0.218 0.000 0.902 10 Q HN 0.850 nan 8.270 nan 0.000 0.425 11 N N -0.666 117.974 118.700 -0.101 0.000 2.170 11 N HA 0.050 4.787 4.740 -0.004 0.000 0.222 11 N C -1.009 174.489 175.510 -0.019 0.000 1.218 11 N CA -0.128 52.881 53.050 -0.068 0.000 0.889 11 N CB 0.839 39.263 38.487 -0.104 0.000 1.083 11 N HN 0.156 nan 8.380 nan 0.000 0.520 12 Q N -0.675 119.130 119.800 0.009 0.000 2.472 12 Q HA 0.360 4.698 4.340 -0.004 0.000 0.281 12 Q C -1.481 174.547 176.000 0.046 0.000 0.997 12 Q CA -0.901 54.923 55.803 0.035 0.000 0.828 12 Q CB 1.511 30.286 28.738 0.061 0.000 1.443 12 Q HN -0.157 nan 8.270 nan 0.000 0.390 13 E N 0.431 120.659 120.200 0.047 0.000 2.359 13 E HA 0.193 4.541 4.350 -0.004 0.000 0.255 13 E C 0.772 177.424 176.600 0.086 0.000 1.191 13 E CA -0.166 56.269 56.400 0.057 0.000 0.952 13 E CB 0.912 30.640 29.700 0.047 0.000 1.152 13 E HN 0.822 nan 8.360 nan 0.000 0.496 14 C N 0.505 119.868 119.300 0.106 0.000 2.413 14 C HA -0.172 4.286 4.460 -0.004 0.000 0.277 14 C C 1.632 176.746 174.990 0.207 0.000 1.265 14 C CA 1.242 60.368 59.018 0.180 0.000 1.752 14 C CB -1.259 26.564 27.740 0.139 0.000 1.998 14 C HN 0.750 nan 8.230 nan 0.000 0.489 15 D N 1.511 121.995 120.400 0.140 0.000 2.363 15 D HA -0.052 4.586 4.640 -0.004 0.000 0.226 15 D C 1.675 178.052 176.300 0.127 0.000 1.020 15 D CA 0.942 55.032 54.000 0.149 0.000 0.892 15 D CB -0.661 40.202 40.800 0.104 0.000 0.900 15 D HN 0.613 nan 8.370 nan 0.000 0.531 16 S N -1.319 114.433 115.700 0.088 0.000 2.453 16 S HA -0.095 4.373 4.470 -0.004 0.000 0.231 16 S C 1.697 176.306 174.600 0.015 0.000 1.005 16 S CA 0.283 58.511 58.200 0.047 0.000 0.949 16 S CB -0.479 62.741 63.200 0.032 0.000 0.774 16 S HN 0.444 nan 8.310 nan 0.000 0.510 17 C N 0.177 119.480 119.300 0.005 0.000 2.964 17 C HA 0.420 4.878 4.460 -0.004 0.000 0.358 17 C C 0.834 175.787 174.990 -0.063 0.000 1.289 17 C CA -0.497 58.456 59.018 -0.107 0.000 1.856 17 C CB -0.621 26.945 27.740 -0.290 0.000 2.488 17 C HN 0.566 nan 8.230 nan 0.000 0.604 18 H N 1.489 120.658 119.070 0.165 0.000 2.483 18 H HA 0.301 4.855 4.556 -0.004 0.000 0.338 18 H C 0.361 175.705 175.328 0.026 0.000 1.152 18 H CA 0.560 56.676 56.048 0.114 0.000 1.264 18 H CB 1.220 31.009 29.762 0.046 0.000 1.510 18 H HN 0.302 nan 8.280 nan 0.000 0.530 19 T N 0.061 114.515 114.554 -0.168 0.000 2.802 19 T HA 0.018 4.366 4.350 -0.004 0.000 0.305 19 T C -1.539 173.083 174.700 -0.130 0.000 1.053 19 T CA -1.339 60.473 62.100 -0.480 0.000 1.058 19 T CB 0.633 69.191 68.868 -0.517 0.000 0.988 19 T HN 0.323 nan 8.240 nan 0.000 0.539 20 P HA -0.152 nan 4.420 nan 0.000 0.215 20 P C 1.251 178.523 177.300 -0.045 0.000 1.157 20 P CA 1.486 64.559 63.100 -0.045 0.000 0.874 20 P CB -0.110 31.566 31.700 -0.040 0.000 0.790 21 D N -2.130 118.231 120.400 -0.066 0.000 2.347 21 D HA -0.014 4.624 4.640 -0.004 0.000 0.215 21 D C 1.522 177.779 176.300 -0.071 0.000 0.976 21 D CA 1.122 55.087 54.000 -0.059 0.000 0.884 21 D CB -0.535 40.230 40.800 -0.057 0.000 0.915 21 D HN 0.302 nan 8.370 nan 0.000 0.526 22 G N 0.875 109.630 108.800 -0.075 0.000 2.253 22 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.251 22 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.251 22 G C 0.242 175.088 174.900 -0.089 0.000 0.998 22 G CA 0.557 45.581 45.100 -0.127 0.000 0.621 22 G HN 0.671 nan 8.290 nan 0.000 0.524 23 E N 1.169 121.337 120.200 -0.052 0.000 2.437 23 E HA 0.423 4.771 4.350 -0.004 0.000 0.263 23 E C 0.844 177.460 176.600 0.026 0.000 1.030 23 E CA -0.032 56.358 56.400 -0.017 0.000 0.934 23 E CB 0.403 30.090 29.700 -0.021 0.000 0.943 23 E HN 0.823 nan 8.360 nan 0.000 0.444 24 L N 4.030 125.288 121.223 0.058 0.000 2.416 24 L HA 0.147 4.484 4.340 -0.004 0.000 0.272 24 L C 2.271 179.165 176.870 0.041 0.000 1.161 24 L CA 0.364 55.248 54.840 0.073 0.000 0.845 24 L CB 0.973 43.077 42.059 0.074 0.000 1.119 24 L HN 0.957 nan 8.230 nan 0.000 0.464 25 S N 2.166 117.886 115.700 0.035 0.000 2.374 25 S HA -0.154 4.313 4.470 -0.004 0.000 0.227 25 S C 0.499 175.128 174.600 0.050 0.000 1.037 25 S CA 1.354 59.575 58.200 0.034 0.000 1.024 25 S CB -0.479 62.776 63.200 0.093 0.000 0.861 25 S HN 0.933 nan 8.310 nan 0.000 0.456 26 N N -1.237 117.500 118.700 0.062 0.000 3.836 26 N HA 0.172 4.910 4.740 -0.004 0.000 0.229 26 N C -1.102 174.478 175.510 0.116 0.000 1.375 26 N CA -0.201 52.892 53.050 0.073 0.000 0.838 26 N CB -0.252 38.273 38.487 0.062 0.000 1.447 26 N HN -0.146 nan 8.380 nan 0.000 0.458 27 D N -0.362 120.130 120.400 0.154 0.000 2.310 27 D HA -0.023 4.615 4.640 -0.004 0.000 0.212 27 D C 0.503 176.947 176.300 0.240 0.000 0.965 27 D CA 1.083 55.246 54.000 0.272 0.000 0.879 27 D CB -0.038 40.897 40.800 0.224 0.000 0.921 27 D HN 0.505 nan 8.370 nan 0.000 0.510 28 S N 0.050 115.835 115.700 0.141 0.000 2.527 28 S HA 0.055 4.523 4.470 -0.004 0.000 0.222 28 S C 1.239 175.875 174.600 0.061 0.000 0.985 28 S CA -0.098 58.169 58.200 0.112 0.000 0.921 28 S CB 0.308 63.566 63.200 0.096 0.000 0.772 28 S HN 0.309 nan 8.310 nan 0.000 0.529 29 L N 1.359 122.596 121.223 0.022 0.000 3.608 29 L HA -0.256 4.082 4.340 -0.004 0.000 0.422 29 L C 1.193 178.073 176.870 0.018 0.000 1.260 29 L CA 0.150 54.967 54.840 -0.039 0.000 0.889 29 L CB -2.498 39.465 42.059 -0.159 0.000 1.821 29 L HN 0.255 nan 8.230 nan 0.000 0.884 30 T N -1.484 113.105 114.554 0.058 0.000 2.652 30 T HA -0.264 4.084 4.350 -0.004 0.000 0.267 30 T C 1.428 176.162 174.700 0.057 0.000 1.039 30 T CA 2.145 64.281 62.100 0.060 0.000 1.153 30 T CB -0.201 68.713 68.868 0.077 0.000 0.863 30 T HN 0.601 nan 8.240 nan 0.000 0.428 31 Y N 2.089 122.379 120.300 -0.015 0.000 2.097 31 Y HA -0.241 4.307 4.550 -0.004 0.000 0.282 31 Y C 2.390 178.260 175.900 -0.050 0.000 1.152 31 Y CA 1.896 59.983 58.100 -0.022 0.000 1.136 31 Y CB -0.222 38.230 38.460 -0.013 0.000 0.975 31 Y HN 0.198 nan 8.280 nan 0.000 0.498 32 E N 0.292 120.574 120.200 0.136 0.000 2.077 32 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 32 E C 1.958 178.492 176.600 -0.111 0.000 0.989 32 E CA 1.531 57.925 56.400 -0.012 0.000 0.800 32 E CB -0.370 29.292 29.700 -0.063 0.000 0.746 32 E HN 0.483 nan 8.360 nan 0.000 0.452 33 N N -0.107 118.547 118.700 -0.077 0.000 2.166 33 N HA -0.107 4.631 4.740 -0.004 0.000 0.186 33 N C 1.708 177.158 175.510 -0.099 0.000 1.019 33 N CA 1.517 54.525 53.050 -0.070 0.000 0.856 33 N CB -0.312 38.159 38.487 -0.027 0.000 0.993 33 N HN 0.175 nan 8.380 nan 0.000 0.426 34 T N 1.919 116.386 114.554 -0.145 0.000 2.759 34 T HA -0.122 4.226 4.350 -0.004 0.000 0.269 34 T C 1.797 176.365 174.700 -0.219 0.000 1.042 34 T CA 1.076 63.067 62.100 -0.182 0.000 1.140 34 T CB -0.055 68.663 68.868 -0.250 0.000 0.864 34 T HN 0.212 nan 8.240 nan 0.000 0.455 35 Q N 0.565 120.191 119.800 -0.291 0.000 2.084 35 Q HA -0.047 4.291 4.340 -0.004 0.000 0.202 35 Q C 2.786 178.715 176.000 -0.119 0.000 0.978 35 Q CA 1.137 56.806 55.803 -0.224 0.000 0.844 35 Q CB -1.365 27.235 28.738 -0.231 0.000 0.898 35 Q HN 0.632 nan 8.270 nan 0.000 0.426 36 C N -0.250 118.995 119.300 -0.092 0.000 2.429 36 C HA -0.052 4.406 4.460 -0.004 0.000 0.277 36 C C 2.810 177.828 174.990 0.046 0.000 1.262 36 C CA 0.360 59.380 59.018 0.003 0.000 1.733 36 C CB -1.185 26.538 27.740 -0.029 0.000 2.010 36 C HN 0.234 nan 8.230 nan 0.000 0.483 37 V N 2.281 122.186 119.914 -0.015 0.000 2.407 37 V HA -0.204 3.914 4.120 -0.004 0.000 0.248 37 V C 2.806 178.885 176.094 -0.026 0.000 1.055 37 V CA 2.422 64.717 62.300 -0.008 0.000 1.049 37 V CB -0.963 30.845 31.823 -0.024 0.000 0.662 37 V HN 0.791 nan 8.190 nan 0.000 0.455 38 S N -0.586 115.078 115.700 -0.060 0.000 2.365 38 S HA -0.292 4.176 4.470 -0.004 0.000 0.225 38 S C 1.920 176.477 174.600 -0.072 0.000 1.039 38 S CA 2.183 60.341 58.200 -0.070 0.000 1.033 38 S CB -1.049 62.096 63.200 -0.093 0.000 0.887 38 S HN 0.586 nan 8.310 nan 0.000 0.447 39 C N 0.376 119.621 119.300 -0.091 0.000 2.504 39 C HA 0.293 4.751 4.460 -0.004 0.000 0.279 39 C C 2.485 177.314 174.990 -0.267 0.000 1.358 39 C CA 0.195 59.102 59.018 -0.184 0.000 1.747 39 C CB -1.233 26.357 27.740 -0.249 0.000 2.037 39 C HN 0.672 nan 8.230 nan 0.000 0.503 40 H N 0.029 119.073 119.070 -0.043 0.000 2.648 40 H HA 0.289 4.843 4.556 -0.003 0.000 0.265 40 H C 1.404 176.694 175.328 -0.064 0.000 0.961 40 H CA 1.208 57.223 56.048 -0.055 0.000 1.185 40 H CB 0.259 29.977 29.762 -0.073 0.000 1.449 40 H HN 0.551 nan 8.280 nan 0.000 0.523 41 G N 1.134 109.957 108.800 0.038 0.000 2.712 41 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.683 41 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.683 41 G C 0.365 175.268 174.900 0.006 0.000 1.320 41 G CA -0.237 44.866 45.100 0.005 0.000 0.847 41 G HN 0.387 nan 8.290 nan 0.000 0.553 42 T N -1.362 113.189 114.554 -0.005 0.000 2.640 42 T HA 0.379 4.726 4.350 -0.004 0.000 0.316 42 T C 1.848 176.543 174.700 -0.009 0.000 1.036 42 T CA 0.612 62.711 62.100 -0.002 0.000 1.009 42 T CB 0.674 69.543 68.868 0.001 0.000 1.017 42 T HN 1.614 nan 8.240 nan 0.000 0.530 43 L N 1.143 122.370 121.223 0.008 0.000 2.079 43 L HA 0.071 4.409 4.340 -0.004 0.000 0.210 43 L C 2.801 179.678 176.870 0.011 0.000 1.081 43 L CA 2.275 57.130 54.840 0.024 0.000 0.752 43 L CB -1.578 40.512 42.059 0.052 0.000 0.896 43 L HN 0.925 nan 8.230 nan 0.000 0.433 44 A N -1.010 121.815 122.820 0.008 0.000 1.933 44 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 44 A C 2.181 179.756 177.584 -0.016 0.000 1.175 44 A CA 1.889 53.928 52.037 0.003 0.000 0.628 44 A CB -0.541 18.462 19.000 0.004 0.000 0.814 44 A HN 0.609 nan 8.150 nan 0.000 0.444 45 E N -0.517 119.668 120.200 -0.025 0.000 2.072 45 E HA -0.077 4.271 4.350 -0.004 0.000 0.190 45 E C 1.957 178.518 176.600 -0.066 0.000 0.982 45 E CA 1.095 57.474 56.400 -0.036 0.000 0.803 45 E CB -0.179 29.506 29.700 -0.026 0.000 0.755 45 E HN 0.401 nan 8.360 nan 0.000 0.453 46 V N 1.499 121.349 119.914 -0.108 0.000 2.427 46 V HA -0.255 3.863 4.120 -0.004 0.000 0.248 46 V C 2.357 178.302 176.094 -0.248 0.000 1.051 46 V CA 1.698 63.858 62.300 -0.233 0.000 1.048 46 V CB -0.761 30.806 31.823 -0.426 0.000 0.666 46 V HN 0.301 nan 8.190 nan 0.000 0.456 47 A N -0.336 122.408 122.820 -0.126 0.000 1.948 47 A HA -0.254 4.064 4.320 -0.004 0.000 0.220 47 A C 2.171 179.740 177.584 -0.024 0.000 1.177 47 A CA 1.796 53.835 52.037 0.003 0.000 0.636 47 A CB -0.481 18.551 19.000 0.053 0.000 0.815 47 A HN 0.498 nan 8.150 nan 0.000 0.449 48 E N -0.465 119.709 120.200 -0.044 0.000 2.267 48 E HA -0.149 4.199 4.350 -0.004 0.000 0.197 48 E C 2.086 178.651 176.600 -0.058 0.000 0.998 48 E CA 1.688 58.060 56.400 -0.046 0.000 0.830 48 E CB -0.501 29.174 29.700 -0.041 0.000 0.751 48 E HN 0.861 nan 8.360 nan 0.000 0.491 49 T N -2.602 111.911 114.554 -0.068 0.000 3.081 49 T HA 0.021 4.369 4.350 -0.004 0.000 0.250 49 T C 1.314 175.976 174.700 -0.063 0.000 1.100 49 T CA 0.808 62.867 62.100 -0.068 0.000 1.038 49 T CB -0.025 68.802 68.868 -0.068 0.000 0.962 49 T HN 0.044 nan 8.240 nan 0.000 0.516 50 T N -0.861 113.675 114.554 -0.029 0.000 3.355 50 T HA 0.456 4.804 4.350 -0.004 0.000 0.276 50 T C -0.184 174.489 174.700 -0.046 0.000 1.003 50 T CA -0.835 61.278 62.100 0.023 0.000 0.943 50 T CB -0.160 68.867 68.868 0.266 0.000 1.158 50 T HN 0.176 nan 8.240 nan 0.000 0.513 51 K N 1.934 122.243 120.400 -0.152 0.000 2.270 51 K HA 0.379 4.696 4.320 -0.004 0.000 0.276 51 K C 0.063 176.400 176.600 -0.438 0.000 1.023 51 K CA -0.351 55.815 56.287 -0.201 0.000 0.955 51 K CB 0.435 32.840 32.500 -0.158 0.000 0.975 51 K HN 0.439 nan 8.250 nan 0.000 0.471 52 H N 1.008 119.845 119.070 -0.389 0.000 2.797 52 H HA 0.086 4.640 4.556 -0.003 0.000 0.372 52 H C 0.400 175.451 175.328 -0.461 0.000 1.168 52 H CA -0.598 55.119 56.048 -0.553 0.000 1.163 52 H CB 1.935 30.971 29.762 -1.209 0.000 1.778 52 H HN 0.716 nan 8.280 nan 0.000 0.551 53 E N 0.232 120.251 120.200 -0.301 0.000 2.065 53 E HA -0.211 4.137 4.350 -0.004 0.000 0.201 53 E C 0.266 176.536 176.600 -0.549 0.000 1.016 53 E CA 1.498 57.620 56.400 -0.464 0.000 0.818 53 E CB 0.160 29.508 29.700 -0.586 0.000 0.749 53 E HN 0.465 nan 8.360 nan 0.000 0.453 54 H N -2.469 116.562 119.070 -0.064 0.000 2.662 54 H HA 0.160 4.714 4.556 -0.004 0.000 0.268 54 H C -0.789 174.531 175.328 -0.014 0.000 1.152 54 H CA 0.055 56.104 56.048 0.001 0.000 1.072 54 H CB 0.227 30.041 29.762 0.087 0.000 1.660 54 H HN 0.185 nan 8.280 nan 0.000 0.584 55 Y N -1.519 118.670 120.300 -0.184 0.000 2.641 55 Y HA 0.450 4.998 4.550 -0.003 0.000 0.333 55 Y C -1.740 174.063 175.900 -0.162 0.000 1.174 55 Y CA -1.374 56.482 58.100 -0.407 0.000 1.057 55 Y CB 1.249 39.025 38.460 -1.141 0.000 1.322 55 Y HN -0.075 nan 8.280 nan 0.000 0.457 56 N N 0.870 119.561 118.700 -0.015 0.000 2.572 56 N HA 0.525 5.262 4.740 -0.004 0.000 0.287 56 N C 0.150 175.696 175.510 0.059 0.000 1.136 56 N CA 0.121 53.209 53.050 0.064 0.000 0.900 56 N CB 2.009 40.500 38.487 0.007 0.000 1.484 56 N HN 1.039 nan 8.380 nan 0.000 0.526 57 A N 2.106 124.957 122.820 0.051 0.000 1.958 57 A HA -0.216 4.101 4.320 -0.004 0.000 0.221 57 A C 1.092 178.375 177.584 -0.502 0.000 1.178 57 A CA 1.652 53.443 52.037 -0.409 0.000 0.642 57 A CB -0.688 17.737 19.000 -0.959 0.000 0.816 57 A HN 0.866 nan 8.150 nan 0.000 0.453 58 H N -1.659 117.368 119.070 -0.072 0.000 2.551 58 H HA 0.570 5.124 4.556 -0.003 0.000 0.271 58 H C 0.414 175.707 175.328 -0.059 0.000 0.984 58 H CA 0.488 56.498 56.048 -0.064 0.000 1.164 58 H CB 0.267 30.006 29.762 -0.038 0.000 1.437 58 H HN 0.469 nan 8.280 nan 0.000 0.550 59 A N 1.102 123.924 122.820 0.004 0.000 2.943 59 A HA 0.482 4.800 4.320 -0.004 0.000 0.327 59 A C -0.040 177.511 177.584 -0.054 0.000 1.141 59 A CA -0.538 51.494 52.037 -0.008 0.000 0.773 59 A CB 0.177 19.184 19.000 0.011 0.000 1.143 59 A HN 0.277 nan 8.150 nan 0.000 0.463 60 S N 0.407 116.037 115.700 -0.117 0.000 2.776 60 S HA 0.512 4.980 4.470 -0.004 0.000 0.306 60 S C 0.751 175.293 174.600 -0.097 0.000 1.114 60 S CA 0.121 58.199 58.200 -0.203 0.000 0.973 60 S CB 0.348 63.223 63.200 -0.543 0.000 1.250 60 S HN 0.924 nan 8.310 nan 0.000 0.549 61 H N -0.979 118.121 119.070 0.049 0.000 2.547 61 H HA 0.393 4.946 4.556 -0.004 0.000 0.266 61 H C -0.391 175.104 175.328 0.278 0.000 0.988 61 H CA -0.369 55.764 56.048 0.142 0.000 1.147 61 H CB -0.556 29.295 29.762 0.148 0.000 1.365 61 H HN 0.274 nan 8.280 nan 0.000 0.589 62 F N 3.876 123.721 119.950 -0.175 0.000 2.543 62 F HA 0.200 4.725 4.527 -0.004 0.000 0.375 62 F C -1.615 174.143 175.800 -0.070 0.000 1.075 62 F CA -3.428 54.516 58.000 -0.092 0.000 1.225 62 F CB 0.364 39.272 39.000 -0.152 0.000 1.099 62 F HN 0.215 nan 8.300 nan 0.000 0.561 63 P HA 0.497 nan 4.420 nan 0.000 0.281 63 P C 0.097 177.263 177.300 -0.223 0.000 1.281 63 P CA -0.034 63.032 63.100 -0.057 0.000 0.811 63 P CB 1.418 33.083 31.700 -0.059 0.000 1.154 64 G N 0.504 109.046 108.800 -0.430 0.000 2.741 64 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.222 64 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.222 64 G C -0.972 173.667 174.900 -0.436 0.000 1.364 64 G CA -0.496 44.022 45.100 -0.971 0.000 0.866 64 G HN 0.629 nan 8.290 nan 0.000 0.555 65 E N -0.156 119.832 120.200 -0.354 0.000 2.103 65 E HA 0.421 4.769 4.350 -0.004 0.000 0.254 65 E C 0.070 176.642 176.600 -0.045 0.000 0.940 65 E CA -0.674 55.682 56.400 -0.074 0.000 0.771 65 E CB 1.556 31.292 29.700 0.059 0.000 1.153 65 E HN 0.464 nan 8.360 nan 0.000 0.428 66 V N 2.750 122.648 119.914 -0.026 0.000 2.485 66 V HA 0.072 4.190 4.120 -0.004 0.000 0.287 66 V C 0.769 176.879 176.094 0.026 0.000 1.022 66 V CA -0.183 62.120 62.300 0.004 0.000 1.067 66 V CB 0.387 32.236 31.823 0.043 0.000 0.967 66 V HN 0.678 nan 8.190 nan 0.000 0.479 67 A N 4.627 127.464 122.820 0.029 0.000 2.462 67 A HA 0.132 4.450 4.320 -0.004 0.000 0.243 67 A C 1.419 179.040 177.584 0.063 0.000 1.076 67 A CA -0.055 52.007 52.037 0.042 0.000 0.773 67 A CB 0.074 19.099 19.000 0.043 0.000 1.010 67 A HN 1.062 nan 8.150 nan 0.000 0.493 68 C N 0.629 119.973 119.300 0.073 0.000 2.413 68 C HA -0.121 4.337 4.460 -0.004 0.000 0.277 68 C C 2.686 177.775 174.990 0.164 0.000 1.265 68 C CA 1.473 60.573 59.018 0.137 0.000 1.752 68 C CB -1.781 25.999 27.740 0.067 0.000 1.998 68 C HN 0.967 nan 8.230 nan 0.000 0.489 69 T N -1.149 113.461 114.554 0.093 0.000 3.163 69 T HA -0.044 4.304 4.350 -0.004 0.000 0.260 69 T C 1.497 176.275 174.700 0.130 0.000 1.156 69 T CA 1.253 63.413 62.100 0.101 0.000 1.072 69 T CB -0.431 68.452 68.868 0.024 0.000 0.937 69 T HN 0.481 nan 8.240 nan 0.000 0.528 70 S N 0.218 115.984 115.700 0.109 0.000 2.399 70 S HA -0.050 4.418 4.470 -0.004 0.000 0.231 70 S C 1.886 176.574 174.600 0.147 0.000 1.022 70 S CA 1.106 59.372 58.200 0.110 0.000 0.983 70 S CB -0.363 62.859 63.200 0.038 0.000 0.803 70 S HN 0.763 nan 8.310 nan 0.000 0.480 71 C N -0.913 118.432 119.300 0.076 0.000 3.095 71 C HA 0.285 4.743 4.460 -0.004 0.000 0.472 71 C C 0.422 175.361 174.990 -0.086 0.000 1.348 71 C CA -0.574 58.436 59.018 -0.014 0.000 2.206 71 C CB -0.324 27.285 27.740 -0.219 0.000 3.088 71 C HN 0.494 nan 8.230 nan 0.000 0.599 72 H N 1.733 120.847 119.070 0.074 0.000 2.597 72 H HA 0.392 4.945 4.556 -0.003 0.000 0.303 72 H C -0.220 175.145 175.328 0.061 0.000 1.057 72 H CA 0.323 56.411 56.048 0.066 0.000 1.261 72 H CB 1.098 30.881 29.762 0.034 0.000 1.397 72 H HN 0.267 nan 8.280 nan 0.000 0.461 73 S N 1.290 117.096 115.700 0.176 0.000 2.646 73 S HA 0.365 4.833 4.470 -0.004 0.000 0.276 73 S C 1.280 175.920 174.600 0.067 0.000 1.222 73 S CA -0.290 57.988 58.200 0.131 0.000 1.014 73 S CB 1.958 65.251 63.200 0.155 0.000 0.991 73 S HN 0.784 nan 8.310 nan 0.000 0.533 74 A N 1.163 123.973 122.820 -0.018 0.000 1.850 74 A HA 0.029 4.347 4.320 -0.004 0.000 0.212 74 A C 1.232 178.653 177.584 -0.272 0.000 1.208 74 A CA 0.667 52.580 52.037 -0.206 0.000 0.609 74 A CB -0.560 18.232 19.000 -0.346 0.000 0.860 74 A HN 0.881 nan 8.150 nan 0.000 0.448 75 H N 0.335 119.440 119.070 0.058 0.000 2.519 75 H HA 0.219 4.773 4.556 -0.004 0.000 0.289 75 H C -0.508 174.849 175.328 0.049 0.000 1.040 75 H CA 0.719 56.796 56.048 0.049 0.000 1.165 75 H CB -0.001 29.801 29.762 0.067 0.000 1.462 75 H HN 0.819 nan 8.280 nan 0.000 0.555 76 E N 0.086 120.366 120.200 0.133 0.000 2.412 76 E HA 0.343 4.691 4.350 -0.004 0.000 0.279 76 E C -0.932 175.733 176.600 0.109 0.000 0.984 76 E CA -1.103 55.365 56.400 0.113 0.000 0.788 76 E CB 1.866 31.636 29.700 0.116 0.000 1.277 76 E HN -0.124 nan 8.360 nan 0.000 0.455 77 K N 0.979 121.451 120.400 0.119 0.000 2.380 77 K HA 0.247 4.565 4.320 -0.004 0.000 0.267 77 K C -0.127 176.547 176.600 0.122 0.000 0.990 77 K CA 0.175 56.553 56.287 0.152 0.000 0.946 77 K CB 0.728 33.319 32.500 0.151 0.000 0.937 77 K HN 0.708 nan 8.250 nan 0.000 0.491 78 S N 1.269 117.047 115.700 0.130 0.000 2.667 78 S HA 0.618 5.086 4.470 -0.004 0.000 0.292 78 S C -0.454 174.207 174.600 0.102 0.000 1.126 78 S CA -1.143 57.122 58.200 0.108 0.000 0.881 78 S CB 1.317 64.591 63.200 0.123 0.000 1.132 78 S HN 0.467 nan 8.310 nan 0.000 0.492 79 M N 1.421 121.097 119.600 0.127 0.000 2.478 79 M HA 0.460 4.938 4.480 -0.004 0.000 0.327 79 M C -0.930 175.527 176.300 0.263 0.000 1.187 79 M CA -0.956 54.470 55.300 0.211 0.000 1.022 79 M CB 1.807 34.555 32.600 0.246 0.000 1.629 79 M HN 0.473 nan 8.290 nan 0.000 0.461 80 V N 2.575 122.630 119.914 0.235 0.000 2.405 80 V HA -0.046 4.071 4.120 -0.004 0.000 0.264 80 V C 0.529 176.707 176.094 0.139 0.000 1.048 80 V CA 0.108 62.470 62.300 0.104 0.000 0.966 80 V CB -0.130 31.706 31.823 0.022 0.000 1.015 80 V HN 0.791 nan 8.190 nan 0.000 0.477 81 Y N 4.064 124.370 120.300 0.010 0.000 2.224 81 Y HA -0.247 4.301 4.550 -0.003 0.000 0.289 81 Y C 2.349 178.082 175.900 -0.279 0.000 1.146 81 Y CA 2.243 60.292 58.100 -0.086 0.000 1.182 81 Y CB 0.029 38.541 38.460 0.088 0.000 0.983 81 Y HN 0.687 nan 8.280 nan 0.000 0.524 82 C N 0.197 119.492 119.300 -0.008 0.000 2.403 82 C HA -0.202 4.256 4.460 -0.004 0.000 0.282 82 C C 2.034 176.972 174.990 -0.087 0.000 1.297 82 C CA 1.000 60.047 59.018 0.048 0.000 1.785 82 C CB -1.133 26.782 27.740 0.292 0.000 1.963 82 C HN 0.525 nan 8.230 nan 0.000 0.507 83 D N 1.308 121.596 120.400 -0.186 0.000 2.350 83 D HA -0.068 4.570 4.640 -0.004 0.000 0.216 83 D C 2.193 178.110 176.300 -0.639 0.000 0.968 83 D CA 1.428 55.285 54.000 -0.239 0.000 0.894 83 D CB -0.271 40.529 40.800 0.000 0.000 0.909 83 D HN 0.699 nan 8.370 nan 0.000 0.520 84 S N -1.541 113.429 115.700 -1.217 0.000 2.481 84 S HA -0.076 4.392 4.470 -0.004 0.000 0.231 84 S C 1.818 176.059 174.600 -0.599 0.000 0.996 84 S CA 0.376 57.774 58.200 -1.337 0.000 0.942 84 S CB -0.084 62.122 63.200 -1.656 0.000 0.768 84 S HN 0.289 nan 8.310 nan 0.000 0.520 85 C N -0.117 118.892 119.300 -0.486 0.000 3.637 85 C HA 0.469 4.927 4.460 -0.004 0.000 0.439 85 C C 0.653 175.323 174.990 -0.533 0.000 1.443 85 C CA -0.499 58.244 59.018 -0.458 0.000 2.037 85 C CB -0.399 27.028 27.740 -0.522 0.000 2.957 85 C HN 0.588 nan 8.230 nan 0.000 0.669 86 H N -0.346 118.524 119.070 -0.333 0.000 2.812 86 H HA 0.413 4.967 4.556 -0.003 0.000 0.355 86 H C -0.545 174.466 175.328 -0.528 0.000 1.207 86 H CA -0.207 55.508 56.048 -0.554 0.000 1.217 86 H CB 1.456 30.611 29.762 -1.012 0.000 1.874 86 H HN -0.099 nan 8.280 nan 0.000 0.581 87 S N 1.124 116.516 115.700 -0.514 0.000 2.422 87 S HA 0.243 4.710 4.470 -0.004 0.000 0.226 87 S C -0.181 174.106 174.600 -0.523 0.000 1.242 87 S CA -0.497 57.472 58.200 -0.384 0.000 1.231 87 S CB -0.534 62.518 63.200 -0.246 0.000 1.067 87 S HN 0.277 nan 8.310 nan 0.000 0.462 88 F N 1.835 121.441 119.950 -0.574 0.000 2.485 88 F HA 0.121 4.647 4.527 -0.003 0.000 0.327 88 F C 1.168 176.367 175.800 -1.002 0.000 1.203 88 F CA -0.508 56.809 58.000 -1.139 0.000 1.295 88 F CB 0.396 38.173 39.000 -2.038 0.000 1.191 88 F HN 0.129 nan 8.300 nan 0.000 0.588 89 D N 2.210 122.208 120.400 -0.670 0.000 2.402 89 D HA 0.179 4.817 4.640 -0.004 0.000 0.235 89 D C -1.073 175.062 176.300 -0.274 0.000 1.226 89 D CA 0.349 54.170 54.000 -0.300 0.000 0.918 89 D CB -0.564 40.183 40.800 -0.088 0.000 1.043 89 D HN 0.224 nan 8.370 nan 0.000 0.506 90 F N 1.926 121.894 119.950 0.029 0.000 2.538 90 F HA 0.399 4.924 4.527 -0.004 0.000 0.325 90 F C 0.746 176.584 175.800 0.063 0.000 1.066 90 F CA -1.208 56.832 58.000 0.067 0.000 0.946 90 F CB 1.690 40.720 39.000 0.050 0.000 1.199 90 F HN 0.140 nan 8.300 nan 0.000 0.473 91 N N 2.258 121.156 118.700 0.330 0.000 2.696 91 N HA 0.229 4.966 4.740 -0.004 0.000 0.308 91 N C -0.738 174.831 175.510 0.099 0.000 1.915 91 N CA -0.302 52.846 53.050 0.164 0.000 0.906 91 N CB 0.712 39.276 38.487 0.128 0.000 1.284 91 N HN 0.470 nan 8.380 nan 0.000 0.488 92 M N 1.569 121.215 119.600 0.077 0.000 2.246 92 M HA 0.196 4.674 4.480 -0.004 0.000 0.350 92 M C -2.201 174.090 176.300 -0.015 0.000 1.406 92 M CA -1.115 54.196 55.300 0.018 0.000 1.089 92 M CB 0.531 33.093 32.600 -0.064 0.000 1.782 92 M HN 0.026 nan 8.290 nan 0.000 0.457 93 P HA -0.047 nan 4.420 nan 0.000 0.266 93 P C -1.179 176.015 177.300 -0.177 0.000 1.195 93 P CA 0.456 63.377 63.100 -0.298 0.000 0.768 93 P CB 0.039 31.579 31.700 -0.267 0.000 0.838 94 Y N -1.447 118.874 120.300 0.034 0.000 3.589 94 Y HA -0.216 4.332 4.550 -0.004 0.000 0.218 94 Y C 0.911 176.845 175.900 0.056 0.000 1.234 94 Y CA 0.382 58.513 58.100 0.052 0.000 1.576 94 Y CB -2.535 35.964 38.460 0.066 0.000 1.487 94 Y HN 0.422 nan 8.280 nan 0.000 0.616 95 A N 1.067 123.935 122.820 0.080 0.000 2.322 95 A HA 0.687 5.005 4.320 -0.004 0.000 0.269 95 A C 0.554 178.191 177.584 0.088 0.000 1.094 95 A CA 0.059 52.145 52.037 0.082 0.000 0.807 95 A CB 0.760 19.795 19.000 0.059 0.000 1.047 95 A HN 0.419 nan 8.150 nan 0.000 0.487 96 K N 1.103 121.556 120.400 0.088 0.000 2.469 96 K HA 0.532 4.850 4.320 -0.004 0.000 0.254 96 K C -0.663 175.986 176.600 0.082 0.000 0.939 96 K CA -0.870 55.459 56.287 0.071 0.000 0.812 96 K CB 1.528 34.062 32.500 0.056 0.000 1.301 96 K HN 0.544 nan 8.250 nan 0.000 0.433 97 K N 2.635 123.077 120.400 0.070 0.000 2.527 97 K HA -0.092 4.226 4.320 -0.004 0.000 0.278 97 K C -0.541 176.123 176.600 0.106 0.000 0.981 97 K CA -0.470 55.873 56.287 0.095 0.000 1.009 97 K CB 0.470 33.007 32.500 0.061 0.000 0.895 97 K HN 0.669 nan 8.250 nan 0.000 0.493 98 W N 7.205 128.505 121.300 0.001 0.000 2.264 98 W HA 0.146 4.803 4.660 -0.004 0.000 0.331 98 W C -1.377 175.131 176.519 -0.019 0.000 1.364 98 W CA -0.242 57.094 57.345 -0.016 0.000 1.253 98 W CB 0.411 29.847 29.460 -0.039 0.000 1.215 98 W HN 0.356 nan 8.180 nan 0.000 0.561 99 L N 8.246 128.943 121.223 -0.877 0.000 2.639 99 L HA 0.254 4.592 4.340 -0.004 0.000 0.264 99 L C -1.111 175.273 176.870 -0.810 0.000 0.948 99 L CA -0.598 53.867 54.840 -0.625 0.000 0.912 99 L CB 1.741 43.640 42.059 -0.267 0.000 1.294 99 L HN 0.590 nan 8.230 nan 0.000 0.412 100 R N 3.011 123.135 120.500 -0.626 0.000 2.196 100 R HA 0.434 4.772 4.340 -0.004 0.000 0.340 100 R C -1.145 175.039 176.300 -0.193 0.000 1.043 100 R CA 0.016 55.876 56.100 -0.401 0.000 0.883 100 R CB 0.444 30.699 30.300 -0.075 0.000 1.078 100 R HN 0.609 nan 8.270 nan 0.000 0.462 101 D N 2.673 122.968 120.400 -0.175 0.000 2.378 101 D HA 0.103 4.741 4.640 -0.004 0.000 0.265 101 D C -1.375 174.880 176.300 -0.076 0.000 1.229 101 D CA -0.287 53.653 54.000 -0.100 0.000 0.914 101 D CB 0.569 41.313 40.800 -0.093 0.000 1.140 101 D HN 0.630 nan 8.370 nan 0.000 0.516 102 E N 3.509 123.680 120.200 -0.049 0.000 2.113 102 E HA 0.425 4.773 4.350 -0.004 0.000 0.273 102 E C -2.168 174.418 176.600 -0.022 0.000 0.924 102 E CA -2.118 54.262 56.400 -0.034 0.000 0.764 102 E CB 0.935 30.626 29.700 -0.015 0.000 1.104 102 E HN 0.160 nan 8.360 nan 0.000 0.406 103 P HA -0.042 nan 4.420 nan 0.000 0.266 103 P C -0.351 176.945 177.300 -0.007 0.000 1.193 103 P CA 0.018 63.111 63.100 -0.012 0.000 0.770 103 P CB 0.504 32.201 31.700 -0.006 0.000 0.836 104 T N -0.673 113.878 114.554 -0.006 0.000 2.788 104 T HA 0.182 4.530 4.350 -0.004 0.000 0.287 104 T C 1.530 176.229 174.700 -0.003 0.000 1.007 104 T CA -0.706 61.389 62.100 -0.007 0.000 1.005 104 T CB 0.323 69.182 68.868 -0.015 0.000 1.012 104 T HN 0.089 nan 8.240 nan 0.000 0.530 105 I N 1.019 121.586 120.570 -0.006 0.000 2.194 105 I HA -0.182 3.986 4.170 -0.004 0.000 0.246 105 I C 2.975 179.090 176.117 -0.003 0.000 1.093 105 I CA 1.925 63.225 61.300 0.001 0.000 1.355 105 I CB -2.127 35.868 38.000 -0.009 0.000 1.046 105 I HN 0.900 nan 8.210 nan 0.000 0.413 106 A N 0.473 123.284 122.820 -0.015 0.000 1.902 106 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 106 A C 2.188 179.765 177.584 -0.011 0.000 1.181 106 A CA 1.574 53.599 52.037 -0.019 0.000 0.623 106 A CB -0.662 18.322 19.000 -0.027 0.000 0.818 106 A HN 0.506 nan 8.150 nan 0.000 0.443 107 E N -0.184 120.013 120.200 -0.006 0.000 2.338 107 E HA -0.033 4.315 4.350 -0.004 0.000 0.197 107 E C 1.303 177.911 176.600 0.013 0.000 1.007 107 E CA 0.475 56.875 56.400 -0.001 0.000 0.849 107 E CB -0.216 29.482 29.700 -0.002 0.000 0.774 107 E HN 0.644 nan 8.360 nan 0.000 0.506 108 L N 0.214 121.452 121.223 0.026 0.000 2.610 108 L HA 0.072 4.410 4.340 -0.004 0.000 0.232 108 L C 2.239 179.123 176.870 0.024 0.000 1.149 108 L CA -0.075 54.801 54.840 0.061 0.000 0.872 108 L CB -0.252 41.879 42.059 0.120 0.000 0.992 108 L HN 0.122 nan 8.230 nan 0.000 0.447 109 A N 0.408 123.225 122.820 -0.005 0.000 2.024 109 A HA -0.228 4.090 4.320 -0.004 0.000 0.220 109 A C 2.267 179.834 177.584 -0.028 0.000 1.164 109 A CA 1.471 53.491 52.037 -0.028 0.000 0.643 109 A CB -0.254 18.730 19.000 -0.027 0.000 0.806 109 A HN 0.203 nan 8.150 nan 0.000 0.451 110 K N 0.195 120.589 120.400 -0.010 0.000 2.360 110 K HA -0.113 4.205 4.320 -0.004 0.000 0.201 110 K C 0.077 176.674 176.600 -0.005 0.000 1.046 110 K CA 1.279 57.563 56.287 -0.005 0.000 0.940 110 K CB -0.057 32.449 32.500 0.010 0.000 0.748 110 K HN 0.416 nan 8.250 nan 0.000 0.465 111 D N -0.500 119.893 120.400 -0.012 0.000 2.427 111 D HA 0.010 4.648 4.640 -0.004 0.000 0.224 111 D C 0.956 177.173 176.300 -0.137 0.000 1.157 111 D CA -0.029 53.950 54.000 -0.034 0.000 0.828 111 D CB 0.475 41.306 40.800 0.053 0.000 0.974 111 D HN -0.113 nan 8.370 nan 0.000 0.498 112 K N 1.025 121.361 120.400 -0.106 0.000 2.015 112 K HA -0.137 4.181 4.320 -0.004 0.000 0.220 112 K C 0.911 177.441 176.600 -0.116 0.000 1.055 112 K CA 0.750 56.967 56.287 -0.116 0.000 0.951 112 K CB -0.932 31.521 32.500 -0.077 0.000 0.725 112 K HN 0.216 nan 8.250 nan 0.000 0.449 113 S N 0.421 116.077 115.700 -0.074 0.000 2.465 113 S HA 0.125 4.593 4.470 -0.004 0.000 0.280 113 S C 0.649 175.213 174.600 -0.060 0.000 1.232 113 S CA 0.845 59.012 58.200 -0.055 0.000 1.066 113 S CB 0.452 63.636 63.200 -0.027 0.000 0.929 113 S HN 0.397 nan 8.310 nan 0.000 0.494 114 E N 3.180 123.339 120.200 -0.068 0.000 3.484 114 E HA -0.225 4.123 4.350 -0.004 0.000 0.131 114 E C 1.319 177.807 176.600 -0.187 0.000 0.716 114 E CA 0.538 56.907 56.400 -0.052 0.000 3.008 114 E CB -1.277 28.429 29.700 0.010 0.000 1.247 114 E HN 0.709 nan 8.360 nan 0.000 0.746 115 R N 0.914 121.171 120.500 -0.404 0.000 2.075 115 R HA -0.066 4.271 4.340 -0.004 0.000 0.232 115 R C 2.416 178.581 176.300 -0.226 0.000 1.126 115 R CA 2.058 57.872 56.100 -0.477 0.000 0.963 115 R CB -0.216 29.751 30.300 -0.555 0.000 0.858 115 R HN 0.330 nan 8.270 nan 0.000 0.435 116 Q N 0.115 119.820 119.800 -0.159 0.000 2.079 116 Q HA -0.078 4.260 4.340 -0.004 0.000 0.200 116 Q C 2.249 178.208 176.000 -0.068 0.000 0.974 116 Q CA 1.523 57.258 55.803 -0.113 0.000 0.840 116 Q CB -0.161 28.526 28.738 -0.086 0.000 0.898 116 Q HN 0.363 nan 8.270 nan 0.000 0.430 117 A N 1.202 123.997 122.820 -0.040 0.000 1.917 117 A HA -0.218 4.100 4.320 -0.004 0.000 0.219 117 A C 2.296 179.917 177.584 0.061 0.000 1.182 117 A CA 1.815 53.859 52.037 0.012 0.000 0.633 117 A CB -0.949 18.063 19.000 0.021 0.000 0.819 117 A HN 0.416 nan 8.150 nan 0.000 0.448 118 A N -0.961 121.898 122.820 0.064 0.000 1.902 118 A HA 0.020 4.338 4.320 -0.004 0.000 0.217 118 A C 1.962 179.675 177.584 0.215 0.000 1.181 118 A CA 1.665 53.817 52.037 0.192 0.000 0.623 118 A CB -0.473 18.669 19.000 0.237 0.000 0.818 118 A HN 0.394 nan 8.150 nan 0.000 0.443 119 L N -0.681 120.534 121.223 -0.013 0.000 2.201 119 L HA 0.010 4.348 4.340 -0.004 0.000 0.212 119 L C 2.716 179.483 176.870 -0.173 0.000 1.105 119 L CA 1.596 56.261 54.840 -0.292 0.000 0.775 119 L CB -1.043 40.809 42.059 -0.345 0.000 0.913 119 L HN 0.411 nan 8.230 nan 0.000 0.440 120 A N -2.075 120.733 122.820 -0.020 0.000 2.169 120 A HA 0.098 4.416 4.320 -0.004 0.000 0.212 120 A C 1.483 179.149 177.584 0.135 0.000 1.153 120 A CA 0.214 52.267 52.037 0.027 0.000 0.756 120 A CB -0.259 18.747 19.000 0.010 0.000 0.813 120 A HN 0.346 nan 8.150 nan 0.000 0.471 121 S N -0.306 115.530 115.700 0.226 0.000 2.645 121 S HA 0.559 5.027 4.470 -0.004 0.000 0.266 121 S C 0.630 175.469 174.600 0.399 0.000 1.258 121 S CA -0.176 58.179 58.200 0.258 0.000 0.990 121 S CB 0.987 64.338 63.200 0.252 0.000 0.967 121 S HN 0.686 nan 8.310 nan 0.000 0.556 122 A N 2.625 125.582 122.820 0.228 0.000 2.483 122 A HA 0.428 4.746 4.320 -0.004 0.000 0.238 122 A C -2.244 175.312 177.584 -0.048 0.000 1.070 122 A CA -1.091 51.028 52.037 0.137 0.000 0.770 122 A CB -0.717 18.296 19.000 0.022 0.000 1.008 122 A HN 0.515 nan 8.150 nan 0.000 0.497 123 P HA -0.007 nan 4.420 nan 0.000 0.269 123 P C 0.423 177.465 177.300 -0.430 0.000 1.209 123 P CA 0.140 62.498 63.100 -1.238 0.000 0.776 123 P CB 0.404 31.106 31.700 -1.663 0.000 0.876 124 H N 1.655 120.529 119.070 -0.327 0.000 2.428 124 H HA 0.003 4.557 4.556 -0.003 0.000 0.296 124 H C -0.451 174.760 175.328 -0.195 0.000 1.062 124 H CA 1.280 57.199 56.048 -0.215 0.000 1.350 124 H CB 0.366 29.951 29.762 -0.295 0.000 1.403 124 H HN 0.467 nan 8.280 nan 0.000 0.533 125 D N -1.059 119.341 120.400 -0.001 0.000 2.661 125 D HA 0.295 4.933 4.640 -0.004 0.000 0.228 125 D C -1.056 175.185 176.300 -0.097 0.000 1.183 125 D CA -0.525 53.466 54.000 -0.014 0.000 0.844 125 D CB 2.351 43.202 40.800 0.083 0.000 1.555 125 D HN -0.123 nan 8.370 nan 0.000 0.453 126 T N 0.828 115.343 114.554 -0.064 0.000 2.930 126 T HA 0.581 4.929 4.350 -0.004 0.000 0.313 126 T C -0.468 174.230 174.700 -0.004 0.000 1.019 126 T CA -0.599 61.470 62.100 -0.051 0.000 1.004 126 T CB 0.726 69.557 68.868 -0.061 0.000 0.987 126 T HN 0.344 nan 8.240 nan 0.000 0.456 127 V N 0.460 120.386 119.914 0.021 0.000 3.105 127 V HA 0.690 4.807 4.120 -0.004 0.000 0.311 127 V C -0.080 176.046 176.094 0.053 0.000 1.282 127 V CA -0.775 61.546 62.300 0.036 0.000 1.065 127 V CB 1.772 33.620 31.823 0.042 0.000 1.136 127 V HN 0.446 nan 8.190 nan 0.000 0.469 128 D N -0.090 120.344 120.400 0.056 0.000 2.197 128 D HA 0.214 4.852 4.640 -0.004 0.000 0.212 128 D C 0.344 176.700 176.300 0.094 0.000 0.963 128 D CA 1.407 55.450 54.000 0.072 0.000 0.864 128 D CB 0.679 41.514 40.800 0.058 0.000 1.009 128 D HN 0.378 nan 8.370 nan 0.000 0.479 129 V N 1.217 121.175 119.914 0.073 0.000 2.760 129 V HA 0.320 4.438 4.120 -0.004 0.000 0.309 129 V C -0.346 175.785 176.094 0.062 0.000 1.077 129 V CA -0.850 61.492 62.300 0.070 0.000 0.910 129 V CB 2.937 34.782 31.823 0.037 0.000 1.008 129 V HN -0.250 nan 8.190 nan 0.000 0.424 130 V N 4.865 124.820 119.914 0.069 0.000 2.459 130 V HA 0.525 4.643 4.120 -0.004 0.000 0.295 130 V C -0.246 175.872 176.094 0.040 0.000 1.029 130 V CA -0.568 61.764 62.300 0.055 0.000 0.874 130 V CB 1.984 33.847 31.823 0.066 0.000 0.985 130 V HN 0.620 nan 8.190 nan 0.000 0.438 131 V N 5.585 125.509 119.914 0.018 0.000 2.435 131 V HA 0.435 4.553 4.120 -0.004 0.000 0.290 131 V C -0.179 175.906 176.094 -0.016 0.000 1.030 131 V CA -0.588 61.715 62.300 0.004 0.000 0.881 131 V CB 1.954 33.771 31.823 -0.010 0.000 0.983 131 V HN 0.607 nan 8.190 nan 0.000 0.445 132 V N 3.877 123.787 119.914 -0.006 0.000 2.311 132 V HA 0.893 5.011 4.120 -0.004 0.000 0.275 132 V C 0.508 176.586 176.094 -0.026 0.000 1.022 132 V CA 0.180 62.471 62.300 -0.015 0.000 0.830 132 V CB 0.631 32.455 31.823 0.001 0.000 1.012 132 V HN 1.276 nan 8.190 nan 0.000 0.452 133 G N 3.532 112.298 108.800 -0.056 0.000 3.326 133 G HA2 0.013 3.971 3.960 -0.004 0.000 0.681 133 G HA3 0.013 3.971 3.960 -0.004 0.000 0.681 133 G C -0.160 174.660 174.900 -0.133 0.000 1.255 133 G CA -0.313 44.753 45.100 -0.058 0.000 0.976 133 G HN 1.210 nan 8.290 nan 0.000 0.563 134 S N 1.332 116.937 115.700 -0.158 0.000 2.519 134 S HA 0.630 5.098 4.470 -0.004 0.000 0.245 134 S C 1.195 175.794 174.600 -0.002 0.000 1.152 134 S CA 0.611 58.620 58.200 -0.318 0.000 1.175 134 S CB 0.658 63.674 63.200 -0.306 0.000 0.829 134 S HN 1.744 nan 8.310 nan 0.000 0.472 135 G N 0.888 109.722 108.800 0.056 0.000 2.641 135 G HA2 0.541 4.499 3.960 -0.004 0.000 0.239 135 G HA3 0.541 4.499 3.960 -0.004 0.000 0.239 135 G C 0.936 175.991 174.900 0.259 0.000 1.402 135 G CA -0.344 44.852 45.100 0.160 0.000 1.046 135 G HN 0.417 nan 8.290 nan 0.000 0.565 136 G N -0.333 108.596 108.800 0.216 0.000 2.408 136 G HA2 0.106 4.064 3.960 -0.004 0.000 0.217 136 G HA3 0.106 4.064 3.960 -0.004 0.000 0.217 136 G C 1.916 176.962 174.900 0.243 0.000 1.150 136 G CA 1.785 47.028 45.100 0.238 0.000 0.776 136 G HN 0.869 nan 8.290 nan 0.000 0.542 137 A N 0.869 123.804 122.820 0.191 0.000 1.898 137 A HA 0.184 4.502 4.320 -0.004 0.000 0.216 137 A C 2.678 180.355 177.584 0.155 0.000 1.181 137 A CA 2.072 54.216 52.037 0.178 0.000 0.620 137 A CB -0.999 18.088 19.000 0.146 0.000 0.819 137 A HN 0.480 nan 8.150 nan 0.000 0.442 138 G N -1.399 107.462 108.800 0.101 0.000 2.404 138 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.215 138 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.215 138 G C 1.361 176.269 174.900 0.014 0.000 1.174 138 G CA 0.986 46.093 45.100 0.013 0.000 0.780 138 G HN 0.373 nan 8.290 nan 0.000 0.537 139 F N 1.866 121.877 119.950 0.102 0.000 2.102 139 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 139 F C 3.148 179.034 175.800 0.145 0.000 1.105 139 F CA 1.525 59.585 58.000 0.101 0.000 1.239 139 F CB -0.461 38.590 39.000 0.085 0.000 0.991 139 F HN 0.080 nan 8.300 nan 0.000 0.474 140 S N -0.139 115.797 115.700 0.393 0.000 2.370 140 S HA -0.221 4.247 4.470 -0.004 0.000 0.226 140 S C 2.340 177.162 174.600 0.371 0.000 1.033 140 S CA 1.127 59.617 58.200 0.484 0.000 1.011 140 S CB -0.764 62.713 63.200 0.461 0.000 0.852 140 S HN 0.382 nan 8.310 nan 0.000 0.457 141 A N 1.402 124.348 122.820 0.210 0.000 1.898 141 A HA 0.159 4.477 4.320 -0.004 0.000 0.216 141 A C 2.338 179.989 177.584 0.111 0.000 1.181 141 A CA 1.647 53.752 52.037 0.113 0.000 0.620 141 A CB -1.017 18.021 19.000 0.064 0.000 0.819 141 A HN 0.510 nan 8.150 nan 0.000 0.442 142 A N -0.062 122.833 122.820 0.125 0.000 1.873 142 A HA -0.048 4.270 4.320 -0.004 0.000 0.215 142 A C 2.123 179.791 177.584 0.141 0.000 1.186 142 A CA 1.483 53.580 52.037 0.100 0.000 0.616 142 A CB -0.607 18.434 19.000 0.068 0.000 0.823 142 A HN 0.463 nan 8.150 nan 0.000 0.442 143 I N 0.636 121.334 120.570 0.213 0.000 2.127 143 I HA -0.283 3.885 4.170 -0.004 0.000 0.241 143 I C 2.982 179.257 176.117 0.263 0.000 1.075 143 I CA 1.819 63.251 61.300 0.220 0.000 1.334 143 I CB -0.222 37.902 38.000 0.208 0.000 1.040 143 I HN 0.521 nan 8.210 nan 0.000 0.405 144 S N 1.026 116.930 115.700 0.339 0.000 2.383 144 S HA -0.115 4.353 4.470 -0.004 0.000 0.227 144 S C 2.198 176.856 174.600 0.097 0.000 1.026 144 S CA 0.815 59.152 58.200 0.228 0.000 0.981 144 S CB -0.546 62.673 63.200 0.030 0.000 0.818 144 S HN 0.391 nan 8.310 nan 0.000 0.472 145 A N 1.770 124.631 122.820 0.069 0.000 1.873 145 A HA -0.005 4.313 4.320 -0.004 0.000 0.215 145 A C 2.458 180.071 177.584 0.048 0.000 1.186 145 A CA 2.066 54.120 52.037 0.029 0.000 0.616 145 A CB -1.726 17.283 19.000 0.014 0.000 0.823 145 A HN 0.559 nan 8.150 nan 0.000 0.442 146 T N 0.488 115.083 114.554 0.068 0.000 2.684 146 T HA -0.139 4.209 4.350 -0.004 0.000 0.267 146 T C 1.340 176.077 174.700 0.062 0.000 1.036 146 T CA 1.705 63.842 62.100 0.061 0.000 1.148 146 T CB -0.482 68.425 68.868 0.065 0.000 0.863 146 T HN 0.458 nan 8.240 nan 0.000 0.436 147 D N 0.911 121.364 120.400 0.087 0.000 2.350 147 D HA 0.027 4.665 4.640 -0.004 0.000 0.216 147 D C 1.771 178.108 176.300 0.062 0.000 0.968 147 D CA 0.493 54.544 54.000 0.085 0.000 0.894 147 D CB -0.203 40.678 40.800 0.135 0.000 0.909 147 D HN 0.260 nan 8.370 nan 0.000 0.520 148 S N -1.027 114.702 115.700 0.048 0.000 2.575 148 S HA 0.302 4.770 4.470 -0.004 0.000 0.215 148 S C 1.494 176.109 174.600 0.025 0.000 0.966 148 S CA 0.409 58.626 58.200 0.028 0.000 0.911 148 S CB 0.721 63.928 63.200 0.013 0.000 0.780 148 S HN 0.414 nan 8.310 nan 0.000 0.514 149 G N 1.166 109.984 108.800 0.030 0.000 2.141 149 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.231 149 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.231 149 G C 0.078 174.994 174.900 0.026 0.000 0.984 149 G CA -0.113 45.003 45.100 0.025 0.000 0.660 149 G HN 0.786 nan 8.290 nan 0.000 0.525 150 A N -0.456 122.381 122.820 0.029 0.000 2.293 150 A HA 0.802 5.120 4.320 -0.004 0.000 0.302 150 A C 0.317 177.920 177.584 0.033 0.000 1.119 150 A CA 0.009 52.065 52.037 0.031 0.000 0.823 150 A CB 1.004 20.023 19.000 0.031 0.000 1.097 150 A HN 0.747 nan 8.150 nan 0.000 0.491 151 K N 1.567 121.987 120.400 0.033 0.000 2.253 151 K HA 0.516 4.834 4.320 -0.004 0.000 0.277 151 K C -1.221 175.402 176.600 0.038 0.000 1.053 151 K CA -0.039 56.267 56.287 0.033 0.000 0.892 151 K CB 0.547 33.064 32.500 0.028 0.000 1.102 151 K HN 0.340 nan 8.250 nan 0.000 0.469 152 V N 6.090 126.026 119.914 0.037 0.000 2.581 152 V HA 0.516 4.634 4.120 -0.004 0.000 0.303 152 V C 0.021 176.138 176.094 0.038 0.000 1.041 152 V CA -0.879 61.444 62.300 0.038 0.000 0.907 152 V CB 1.634 33.480 31.823 0.038 0.000 0.994 152 V HN 0.682 nan 8.190 nan 0.000 0.442 153 I N 4.722 125.316 120.570 0.039 0.000 2.378 153 I HA 0.428 4.596 4.170 -0.004 0.000 0.291 153 I C -0.862 175.266 176.117 0.018 0.000 0.992 153 I CA -0.602 60.722 61.300 0.040 0.000 1.154 153 I CB 1.739 39.775 38.000 0.059 0.000 1.315 153 I HN 0.413 nan 8.210 nan 0.000 0.448 154 L N 9.117 130.339 121.223 -0.001 0.000 2.305 154 L HA 0.668 5.006 4.340 -0.004 0.000 0.284 154 L C -0.556 176.284 176.870 -0.049 0.000 1.013 154 L CA -0.246 54.561 54.840 -0.054 0.000 0.819 154 L CB 1.134 43.124 42.059 -0.115 0.000 1.227 154 L HN 0.510 nan 8.230 nan 0.000 0.417 155 I N 1.305 121.844 120.570 -0.051 0.000 2.693 155 I HA 0.856 5.024 4.170 -0.004 0.000 0.303 155 I C -1.083 175.002 176.117 -0.053 0.000 1.025 155 I CA -0.692 60.589 61.300 -0.032 0.000 1.086 155 I CB 2.150 40.140 38.000 -0.016 0.000 1.268 155 I HN 0.693 nan 8.210 nan 0.000 0.440 156 E N 3.886 124.067 120.200 -0.031 0.000 2.260 156 E HA 0.251 4.599 4.350 -0.004 0.000 0.266 156 E C -0.162 176.436 176.600 -0.002 0.000 0.887 156 E CA -0.810 55.573 56.400 -0.028 0.000 0.777 156 E CB 1.918 31.601 29.700 -0.028 0.000 1.205 156 E HN 0.758 nan 8.360 nan 0.000 0.414 157 K N 3.205 123.607 120.400 0.002 0.000 2.228 157 K HA 0.099 4.417 4.320 -0.004 0.000 0.202 157 K C 0.269 176.893 176.600 0.039 0.000 1.051 157 K CA 0.378 56.671 56.287 0.010 0.000 0.960 157 K CB 0.133 32.636 32.500 0.005 0.000 0.743 157 K HN 0.353 nan 8.250 nan 0.000 0.458 158 E N 1.379 121.613 120.200 0.056 0.000 2.421 158 E HA 0.038 4.386 4.350 -0.004 0.000 0.253 158 E C -1.774 174.861 176.600 0.058 0.000 1.277 158 E CA -1.882 54.577 56.400 0.097 0.000 0.968 158 E CB 0.161 29.919 29.700 0.095 0.000 1.040 158 E HN 0.079 nan 8.360 nan 0.000 0.512 159 P HA 0.024 nan 4.420 nan 0.000 0.245 159 P C 0.311 177.569 177.300 -0.069 0.000 1.203 159 P CA 0.486 63.603 63.100 0.027 0.000 0.792 159 P CB 0.380 32.118 31.700 0.063 0.000 0.997 160 V N -2.076 117.729 119.914 -0.182 0.000 2.914 160 V HA 0.592 4.710 4.120 -0.004 0.000 0.314 160 V C 0.215 176.205 176.094 -0.173 0.000 1.084 160 V CA -1.728 60.435 62.300 -0.228 0.000 0.963 160 V CB 2.106 33.668 31.823 -0.435 0.000 1.025 160 V HN -0.031 nan 8.190 nan 0.000 0.432 161 I N 0.602 121.096 120.570 -0.127 0.000 3.110 161 I HA 0.908 5.076 4.170 -0.004 0.000 0.314 161 I C 1.254 177.335 176.117 -0.060 0.000 1.020 161 I CA 0.176 61.475 61.300 -0.002 0.000 1.169 161 I CB 1.170 39.283 38.000 0.187 0.000 1.437 161 I HN 1.406 nan 8.210 nan 0.000 0.595 162 G N 0.669 109.521 108.800 0.087 0.000 2.234 162 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.235 162 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.235 162 G C 0.956 175.870 174.900 0.024 0.000 0.997 162 G CA 0.147 45.287 45.100 0.067 0.000 0.623 162 G HN 2.089 nan 8.290 nan 0.000 0.514 163 G N 0.759 109.551 108.800 -0.014 0.000 2.602 163 G HA2 -0.389 3.569 3.960 -0.004 0.000 0.306 163 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.306 163 G C 0.835 175.739 174.900 0.005 0.000 1.301 163 G CA 0.945 46.049 45.100 0.007 0.000 0.974 163 G HN 1.029 nan 8.290 nan 0.000 0.547 164 N N 1.132 119.844 118.700 0.021 0.000 2.446 164 N HA 0.122 4.859 4.740 -0.004 0.000 0.179 164 N C 2.479 178.017 175.510 0.047 0.000 1.054 164 N CA 1.409 54.474 53.050 0.025 0.000 0.905 164 N CB -0.358 38.125 38.487 -0.005 0.000 0.973 164 N HN 0.790 nan 8.380 nan 0.000 0.448 165 A N 2.165 125.021 122.820 0.060 0.000 1.978 165 A HA -0.206 4.111 4.320 -0.004 0.000 0.220 165 A C 2.034 179.669 177.584 0.084 0.000 1.170 165 A CA 1.526 53.614 52.037 0.086 0.000 0.636 165 A CB -0.381 18.686 19.000 0.113 0.000 0.810 165 A HN 0.496 nan 8.150 nan 0.000 0.448 166 K N -0.235 120.204 120.400 0.064 0.000 2.486 166 K HA 0.183 4.501 4.320 -0.004 0.000 0.194 166 K C 1.065 177.736 176.600 0.118 0.000 1.033 166 K CA 0.848 57.177 56.287 0.070 0.000 1.004 166 K CB -0.258 32.249 32.500 0.010 0.000 0.798 166 K HN 0.453 nan 8.250 nan 0.000 0.495 167 L N 0.966 122.253 121.223 0.106 0.000 2.585 167 L HA 0.255 4.592 4.340 -0.004 0.000 0.226 167 L C 0.921 177.846 176.870 0.091 0.000 1.113 167 L CA -0.547 54.357 54.840 0.107 0.000 0.876 167 L CB -0.048 42.075 42.059 0.105 0.000 1.072 167 L HN 0.146 nan 8.230 nan 0.000 0.468 168 A N 0.233 123.113 122.820 0.101 0.000 2.498 168 A HA 0.466 4.784 4.320 -0.004 0.000 0.239 168 A C 0.879 178.521 177.584 0.097 0.000 1.068 168 A CA 0.833 52.937 52.037 0.111 0.000 0.766 168 A CB 0.570 19.639 19.000 0.115 0.000 1.003 168 A HN 0.336 nan 8.150 nan 0.000 0.497 169 A N 2.083 124.964 122.820 0.100 0.000 1.852 169 A HA 0.469 4.786 4.320 -0.004 0.000 0.205 169 A C 2.042 179.672 177.584 0.075 0.000 1.757 169 A CA 1.139 53.222 52.037 0.077 0.000 1.088 169 A CB -0.922 18.126 19.000 0.080 0.000 1.079 169 A HN 1.457 nan 8.150 nan 0.000 0.524 170 G N -0.088 108.764 108.800 0.087 0.000 2.505 170 G HA2 0.311 4.269 3.960 -0.004 0.000 0.220 170 G HA3 0.311 4.269 3.960 -0.004 0.000 0.220 170 G C 1.024 175.965 174.900 0.069 0.000 1.145 170 G CA 1.390 46.533 45.100 0.072 0.000 0.761 170 G HN 1.927 nan 8.290 nan 0.000 0.571 171 G N -1.890 106.964 108.800 0.091 0.000 2.359 171 G HA2 0.315 4.272 3.960 -0.004 0.000 0.314 171 G HA3 0.315 4.272 3.960 -0.004 0.000 0.314 171 G C -0.929 174.050 174.900 0.130 0.000 1.364 171 G CA -0.149 45.017 45.100 0.110 0.000 0.978 171 G HN 0.662 nan 8.290 nan 0.000 0.615 172 M N 1.470 121.172 119.600 0.170 0.000 2.114 172 M HA 0.456 4.934 4.480 -0.004 0.000 0.332 172 M C -0.572 175.856 176.300 0.213 0.000 1.014 172 M CA -0.913 54.489 55.300 0.169 0.000 0.956 172 M CB 0.758 33.450 32.600 0.153 0.000 1.551 172 M HN 0.470 nan 8.290 nan 0.000 0.427 173 N N 3.812 122.620 118.700 0.179 0.000 2.483 173 N HA 0.538 5.275 4.740 -0.004 0.000 0.264 173 N C -1.059 174.553 175.510 0.171 0.000 1.197 173 N CA 0.215 53.383 53.050 0.197 0.000 0.927 173 N CB 1.184 39.757 38.487 0.144 0.000 1.065 173 N HN 0.749 nan 8.380 nan 0.000 0.461 174 A N 0.564 123.510 122.820 0.211 0.000 2.594 174 A HA 0.808 5.126 4.320 -0.004 0.000 0.296 174 A C -1.564 176.161 177.584 0.236 0.000 1.061 174 A CA -0.653 51.455 52.037 0.117 0.000 0.689 174 A CB 1.198 20.130 19.000 -0.112 0.000 1.280 174 A HN 0.663 nan 8.150 nan 0.000 0.406 175 A N 0.443 123.382 122.820 0.197 0.000 2.437 175 A HA 0.747 5.065 4.320 -0.004 0.000 0.293 175 A C -1.480 176.269 177.584 0.274 0.000 1.038 175 A CA -0.119 52.076 52.037 0.263 0.000 0.708 175 A CB 0.752 19.874 19.000 0.204 0.000 1.251 175 A HN 1.942 nan 8.150 nan 0.000 0.409 176 W N 2.595 123.939 121.300 0.072 0.000 0.934 176 W HA 0.158 4.815 4.660 -0.004 0.000 0.329 176 W C 0.164 176.724 176.519 0.068 0.000 0.993 176 W CA -0.128 57.258 57.345 0.068 0.000 0.846 176 W CB -0.407 29.084 29.460 0.052 0.000 0.836 176 W HN 1.038 nan 8.180 nan 0.000 0.448 177 T N -1.708 112.979 114.554 0.222 0.000 2.882 177 T HA 0.237 4.585 4.350 -0.004 0.000 0.287 177 T C 1.110 175.770 174.700 -0.067 0.000 1.014 177 T CA 0.382 62.520 62.100 0.063 0.000 1.049 177 T CB 1.670 70.624 68.868 0.143 0.000 1.001 177 T HN 0.037 nan 8.240 nan 0.000 0.525 178 D N 0.976 121.333 120.400 -0.072 0.000 2.149 178 D HA -0.114 4.524 4.640 -0.004 0.000 0.198 178 D C 2.154 178.450 176.300 -0.006 0.000 0.990 178 D CA 1.443 55.391 54.000 -0.086 0.000 0.839 178 D CB -0.274 40.493 40.800 -0.055 0.000 0.948 178 D HN 0.641 nan 8.370 nan 0.000 0.460 179 Q N 0.469 120.325 119.800 0.094 0.000 2.096 179 Q HA -0.137 4.201 4.340 -0.004 0.000 0.204 179 Q C 2.243 178.315 176.000 0.120 0.000 0.982 179 Q CA 1.268 57.158 55.803 0.146 0.000 0.850 179 Q CB -0.214 28.715 28.738 0.319 0.000 0.901 179 Q HN 0.429 nan 8.270 nan 0.000 0.422 180 Q N 0.054 119.966 119.800 0.187 0.000 2.119 180 Q HA -0.115 4.223 4.340 -0.004 0.000 0.201 180 Q C 1.880 177.987 176.000 0.178 0.000 0.972 180 Q CA 1.091 57.000 55.803 0.178 0.000 0.847 180 Q CB -0.007 28.939 28.738 0.346 0.000 0.903 180 Q HN 0.272 nan 8.270 nan 0.000 0.433 181 K N 0.423 120.870 120.400 0.079 0.000 2.057 181 K HA -0.069 4.249 4.320 -0.004 0.000 0.206 181 K C 2.107 178.725 176.600 0.030 0.000 1.050 181 K CA 1.060 57.361 56.287 0.023 0.000 0.935 181 K CB -0.150 32.201 32.500 -0.249 0.000 0.715 181 K HN 0.121 nan 8.250 nan 0.000 0.439 182 A N 1.526 124.353 122.820 0.011 0.000 1.978 182 A HA -0.144 4.174 4.320 -0.004 0.000 0.220 182 A C 1.566 179.168 177.584 0.030 0.000 1.170 182 A CA 1.442 53.488 52.037 0.015 0.000 0.636 182 A CB -0.087 18.920 19.000 0.012 0.000 0.810 182 A HN 0.039 nan 8.150 nan 0.000 0.448 183 K N -0.552 119.874 120.400 0.043 0.000 2.437 183 K HA 0.144 4.461 4.320 -0.004 0.000 0.198 183 K C -0.164 176.470 176.600 0.057 0.000 1.024 183 K CA 0.160 56.470 56.287 0.037 0.000 1.148 183 K CB 0.007 32.519 32.500 0.019 0.000 0.860 183 K HN 0.589 nan 8.250 nan 0.000 0.515 184 K N 0.253 120.703 120.400 0.083 0.000 3.291 184 K HA -0.163 4.155 4.320 -0.004 0.000 0.290 184 K C -0.395 176.281 176.600 0.127 0.000 1.235 184 K CA 0.393 56.740 56.287 0.100 0.000 0.848 184 K CB -1.624 30.914 32.500 0.062 0.000 1.295 184 K HN 0.157 nan 8.250 nan 0.000 0.497 185 I N 0.717 121.395 120.570 0.181 0.000 2.392 185 I HA 0.143 4.310 4.170 -0.004 0.000 0.295 185 I C 0.546 176.847 176.117 0.307 0.000 0.985 185 I CA -0.387 61.020 61.300 0.178 0.000 1.221 185 I CB 1.882 39.971 38.000 0.148 0.000 1.366 185 I HN -0.093 nan 8.210 nan 0.000 0.467 186 T N 4.702 119.279 114.554 0.039 0.000 2.770 186 T HA 0.373 4.721 4.350 -0.004 0.000 0.283 186 T C -0.698 173.651 174.700 -0.586 0.000 0.988 186 T CA -0.339 61.556 62.100 -0.341 0.000 0.957 186 T CB 1.037 69.746 68.868 -0.264 0.000 0.930 186 T HN 0.555 nan 8.240 nan 0.000 0.443 187 D N 1.112 120.808 120.400 -1.172 0.000 2.895 187 D HA 0.732 5.370 4.640 -0.004 0.000 0.320 187 D C -1.201 174.755 176.300 -0.573 0.000 1.249 187 D CA -0.256 53.416 54.000 -0.545 0.000 0.997 187 D CB 2.062 42.782 40.800 -0.133 0.000 1.430 187 D HN 0.587 nan 8.370 nan 0.000 0.558 188 S N -1.384 114.223 115.700 -0.155 0.000 2.586 188 S HA 0.423 4.890 4.470 -0.004 0.000 0.277 188 S C -2.656 171.988 174.600 0.074 0.000 1.131 188 S CA -0.816 57.381 58.200 -0.005 0.000 0.848 188 S CB 1.676 64.838 63.200 -0.063 0.000 1.091 188 S HN 0.193 nan 8.310 nan 0.000 0.453 189 P HA -0.049 nan 4.420 nan 0.000 0.218 189 P C 0.968 178.346 177.300 0.130 0.000 1.148 189 P CA 1.433 64.608 63.100 0.125 0.000 0.822 189 P CB 0.027 31.792 31.700 0.108 0.000 0.784 190 E N -0.773 119.476 120.200 0.082 0.000 2.072 190 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 190 E C 1.841 178.524 176.600 0.139 0.000 0.985 190 E CA 0.721 57.169 56.400 0.080 0.000 0.801 190 E CB -1.170 28.539 29.700 0.015 0.000 0.750 190 E HN 0.138 nan 8.360 nan 0.000 0.452 191 L N 0.078 121.347 121.223 0.077 0.000 2.109 191 L HA 0.002 4.340 4.340 -0.004 0.000 0.207 191 L C 2.124 179.044 176.870 0.083 0.000 1.086 191 L CA 1.603 56.478 54.840 0.058 0.000 0.760 191 L CB -0.339 41.716 42.059 -0.006 0.000 0.910 191 L HN 0.201 nan 8.230 nan 0.000 0.437 192 M N -1.726 117.937 119.600 0.104 0.000 2.117 192 M HA -0.244 4.234 4.480 -0.004 0.000 0.262 192 M C 2.234 178.608 176.300 0.124 0.000 1.065 192 M CA 2.049 57.415 55.300 0.109 0.000 1.114 192 M CB -0.314 32.364 32.600 0.131 0.000 1.361 192 M HN 0.365 nan 8.290 nan 0.000 0.408 193 F N 1.199 121.169 119.950 0.033 0.000 2.069 193 F HA -0.295 4.230 4.527 -0.003 0.000 0.298 193 F C 2.415 178.226 175.800 0.019 0.000 1.113 193 F CA 2.512 60.530 58.000 0.029 0.000 1.214 193 F CB -0.499 38.516 39.000 0.026 0.000 0.978 193 F HN 0.327 nan 8.300 nan 0.000 0.474 194 E N -0.001 120.300 120.200 0.168 0.000 2.085 194 E HA -0.265 4.083 4.350 -0.004 0.000 0.194 194 E C 1.767 178.347 176.600 -0.033 0.000 0.994 194 E CA 1.804 58.246 56.400 0.071 0.000 0.801 194 E CB -0.344 29.440 29.700 0.139 0.000 0.743 194 E HN 0.437 nan 8.360 nan 0.000 0.453 195 D N -0.049 120.345 120.400 -0.010 0.000 2.117 195 D HA -0.114 4.523 4.640 -0.004 0.000 0.197 195 D C 1.955 178.217 176.300 -0.064 0.000 0.987 195 D CA 1.679 55.663 54.000 -0.026 0.000 0.829 195 D CB -0.510 40.290 40.800 -0.000 0.000 0.961 195 D HN 0.207 nan 8.370 nan 0.000 0.460 196 T N 1.052 115.549 114.554 -0.095 0.000 2.737 196 T HA -0.099 4.248 4.350 -0.004 0.000 0.265 196 T C 1.993 176.582 174.700 -0.186 0.000 1.038 196 T CA 0.807 62.838 62.100 -0.114 0.000 1.144 196 T CB -0.032 68.770 68.868 -0.110 0.000 0.866 196 T HN 0.051 nan 8.240 nan 0.000 0.434 197 M N 1.428 120.837 119.600 -0.318 0.000 2.065 197 M HA -0.088 4.390 4.480 -0.004 0.000 0.259 197 M C 2.351 178.550 176.300 -0.167 0.000 1.069 197 M CA 1.685 56.800 55.300 -0.309 0.000 1.110 197 M CB -1.088 31.259 32.600 -0.421 0.000 1.328 197 M HN 0.188 nan 8.290 nan 0.000 0.405 198 K N 0.385 120.711 120.400 -0.123 0.000 2.097 198 K HA -0.075 4.243 4.320 -0.004 0.000 0.206 198 K C 1.872 178.430 176.600 -0.070 0.000 1.049 198 K CA 2.044 58.285 56.287 -0.075 0.000 0.933 198 K CB -0.989 31.482 32.500 -0.049 0.000 0.717 198 K HN 0.308 nan 8.250 nan 0.000 0.442 199 G N -0.602 108.154 108.800 -0.074 0.000 2.464 199 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.217 199 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.217 199 G C 1.405 176.259 174.900 -0.076 0.000 1.138 199 G CA 0.334 45.396 45.100 -0.063 0.000 0.793 199 G HN 0.474 nan 8.290 nan 0.000 0.539 200 G N -0.663 108.079 108.800 -0.097 0.000 3.088 200 G HA2 0.289 4.247 3.960 -0.004 0.000 0.212 200 G HA3 0.289 4.247 3.960 -0.004 0.000 0.212 200 G C 0.644 175.453 174.900 -0.152 0.000 1.173 200 G CA 0.295 45.319 45.100 -0.126 0.000 0.779 200 G HN 0.457 nan 8.290 nan 0.000 0.540 201 Q N -0.521 119.212 119.800 -0.113 0.000 2.494 201 Q HA -0.216 4.122 4.340 -0.004 0.000 0.266 201 Q C 0.548 176.491 176.000 -0.095 0.000 1.053 201 Q CA 0.479 56.227 55.803 -0.093 0.000 1.029 201 Q CB -1.644 27.041 28.738 -0.089 0.000 1.423 201 Q HN 0.519 nan 8.270 nan 0.000 0.516 202 N N -1.588 117.048 118.700 -0.105 0.000 2.741 202 N HA -0.224 4.514 4.740 -0.004 0.000 0.251 202 N C 0.290 175.744 175.510 -0.093 0.000 1.112 202 N CA 1.379 54.373 53.050 -0.093 0.000 0.750 202 N CB -0.688 37.767 38.487 -0.054 0.000 1.119 202 N HN 0.411 nan 8.380 nan 0.000 0.561 203 I N 0.408 120.896 120.570 -0.137 0.000 2.703 203 I HA -0.024 4.144 4.170 -0.004 0.000 0.259 203 I C 1.014 177.058 176.117 -0.121 0.000 1.151 203 I CA 0.463 61.677 61.300 -0.143 0.000 1.470 203 I CB -0.575 37.246 38.000 -0.300 0.000 1.112 203 I HN 0.158 nan 8.210 nan 0.000 0.437 204 N N 2.868 121.484 118.700 -0.141 0.000 2.294 204 N HA -0.121 4.617 4.740 -0.004 0.000 0.248 204 N C 0.151 175.614 175.510 -0.079 0.000 1.242 204 N CA 0.193 53.169 53.050 -0.123 0.000 0.848 204 N CB 0.514 38.907 38.487 -0.157 0.000 1.084 204 N HN 0.119 nan 8.380 nan 0.000 0.457 205 D N 2.001 122.367 120.400 -0.057 0.000 2.382 205 D HA 0.049 4.687 4.640 -0.004 0.000 0.259 205 D C -1.509 174.802 176.300 0.019 0.000 1.224 205 D CA -1.942 52.050 54.000 -0.013 0.000 0.894 205 D CB 0.967 41.758 40.800 -0.015 0.000 1.127 205 D HN 0.300 nan 8.370 nan 0.000 0.487 206 P HA -0.131 nan 4.420 nan 0.000 0.216 206 P C 0.969 178.436 177.300 0.278 0.000 1.150 206 P CA 1.353 64.578 63.100 0.209 0.000 0.837 206 P CB 0.130 31.985 31.700 0.259 0.000 0.786 207 A N -0.779 122.135 122.820 0.156 0.000 1.898 207 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 207 A C 2.076 179.748 177.584 0.147 0.000 1.181 207 A CA 1.377 53.492 52.037 0.129 0.000 0.620 207 A CB -1.498 17.552 19.000 0.083 0.000 0.819 207 A HN 0.064 nan 8.150 nan 0.000 0.442 208 L N -0.436 120.864 121.223 0.128 0.000 2.109 208 L HA -0.067 4.271 4.340 -0.004 0.000 0.207 208 L C 2.556 179.545 176.870 0.198 0.000 1.086 208 L CA 1.274 56.218 54.840 0.173 0.000 0.760 208 L CB -0.842 41.237 42.059 0.033 0.000 0.910 208 L HN 0.211 nan 8.230 nan 0.000 0.437 209 V N -0.406 119.590 119.914 0.136 0.000 2.515 209 V HA -0.238 3.880 4.120 -0.004 0.000 0.250 209 V C 2.609 178.904 176.094 0.335 0.000 1.058 209 V CA 1.344 63.717 62.300 0.123 0.000 1.064 209 V CB -0.638 31.098 31.823 -0.145 0.000 0.675 209 V HN 0.450 nan 8.190 nan 0.000 0.461 210 K N 0.353 121.016 120.400 0.439 0.000 2.057 210 K HA -0.140 4.178 4.320 -0.004 0.000 0.207 210 K C 2.117 178.808 176.600 0.153 0.000 1.049 210 K CA 1.443 57.908 56.287 0.297 0.000 0.931 210 K CB -0.244 32.313 32.500 0.094 0.000 0.714 210 K HN 0.368 nan 8.250 nan 0.000 0.440 211 V N 2.046 122.008 119.914 0.081 0.000 2.255 211 V HA -0.281 3.836 4.120 -0.004 0.000 0.247 211 V C 2.530 178.519 176.094 -0.176 0.000 1.051 211 V CA 1.724 63.934 62.300 -0.151 0.000 1.018 211 V CB -0.513 31.107 31.823 -0.339 0.000 0.641 211 V HN 0.319 nan 8.190 nan 0.000 0.445 212 L N 1.007 122.219 121.223 -0.018 0.000 1.990 212 L HA -0.238 4.100 4.340 -0.004 0.000 0.213 212 L C 2.687 179.618 176.870 0.102 0.000 1.072 212 L CA 2.817 57.691 54.840 0.057 0.000 0.755 212 L CB -0.666 41.497 42.059 0.174 0.000 0.889 212 L HN 0.553 nan 8.230 nan 0.000 0.432 213 S N -1.880 113.919 115.700 0.164 0.000 2.371 213 S HA -0.139 4.329 4.470 -0.004 0.000 0.224 213 S C 2.061 176.749 174.600 0.147 0.000 1.029 213 S CA 0.912 59.218 58.200 0.176 0.000 0.978 213 S CB -1.032 62.321 63.200 0.254 0.000 0.833 213 S HN 0.655 nan 8.310 nan 0.000 0.466 214 S N 1.389 117.177 115.700 0.147 0.000 2.428 214 S HA -0.044 4.424 4.470 -0.004 0.000 0.230 214 S C 1.593 176.280 174.600 0.146 0.000 1.014 214 S CA 0.589 58.866 58.200 0.128 0.000 0.957 214 S CB -1.033 62.238 63.200 0.119 0.000 0.784 214 S HN 0.769 nan 8.310 nan 0.000 0.499 215 H N 1.350 120.394 119.070 -0.043 0.000 2.548 215 H HA 0.160 4.714 4.556 -0.003 0.000 0.265 215 H C 2.343 177.645 175.328 -0.044 0.000 0.969 215 H CA 0.546 56.547 56.048 -0.079 0.000 1.155 215 H CB 0.201 29.862 29.762 -0.168 0.000 1.394 215 H HN 0.703 nan 8.280 nan 0.000 0.570 216 S N 1.149 116.916 115.700 0.111 0.000 2.382 216 S HA -0.196 4.272 4.470 -0.004 0.000 0.228 216 S C 2.000 176.625 174.600 0.040 0.000 1.027 216 S CA 1.123 59.371 58.200 0.080 0.000 0.991 216 S CB -0.047 63.210 63.200 0.094 0.000 0.823 216 S HN 0.369 nan 8.310 nan 0.000 0.469 217 K N 1.262 121.685 120.400 0.039 0.000 2.103 217 K HA -0.117 4.200 4.320 -0.004 0.000 0.204 217 K C 1.762 178.364 176.600 0.004 0.000 1.052 217 K CA 1.562 57.853 56.287 0.008 0.000 0.945 217 K CB -0.428 32.090 32.500 0.029 0.000 0.722 217 K HN 0.386 nan 8.250 nan 0.000 0.443 218 D N -0.162 120.239 120.400 0.002 0.000 2.144 218 D HA -0.096 4.542 4.640 -0.004 0.000 0.199 218 D C 1.650 177.982 176.300 0.054 0.000 0.984 218 D CA 1.306 55.302 54.000 -0.006 0.000 0.834 218 D CB 0.171 40.918 40.800 -0.089 0.000 0.955 218 D HN 0.119 nan 8.370 nan 0.000 0.465 219 S N -0.960 114.776 115.700 0.060 0.000 2.382 219 S HA -0.115 4.353 4.470 -0.004 0.000 0.228 219 S C 2.088 176.793 174.600 0.175 0.000 1.027 219 S CA 0.449 58.735 58.200 0.142 0.000 0.991 219 S CB -0.099 63.168 63.200 0.112 0.000 0.823 219 S HN 0.125 nan 8.310 nan 0.000 0.469 220 V N 2.321 122.272 119.914 0.062 0.000 2.358 220 V HA -0.159 3.958 4.120 -0.004 0.000 0.246 220 V C 2.057 178.187 176.094 0.059 0.000 1.047 220 V CA 1.684 63.991 62.300 0.013 0.000 1.035 220 V CB -0.675 31.052 31.823 -0.160 0.000 0.658 220 V HN 0.372 nan 8.190 nan 0.000 0.452 221 D N -1.052 119.387 120.400 0.066 0.000 2.106 221 D HA -0.249 4.389 4.640 -0.004 0.000 0.191 221 D C 1.697 178.083 176.300 0.144 0.000 0.997 221 D CA 1.627 55.675 54.000 0.080 0.000 0.834 221 D CB -0.340 40.498 40.800 0.065 0.000 0.956 221 D HN 0.608 nan 8.370 nan 0.000 0.448 222 W N 1.072 122.361 121.300 -0.019 0.000 2.335 222 W HA -0.181 4.477 4.660 -0.004 0.000 0.311 222 W C 2.199 178.714 176.519 -0.006 0.000 1.213 222 W CA 1.275 58.613 57.345 -0.011 0.000 1.274 222 W CB -0.373 29.084 29.460 -0.006 0.000 1.148 222 W HN -0.143 nan 8.180 nan 0.000 0.498 223 M N -0.154 119.495 119.600 0.081 0.000 2.108 223 M HA -0.184 4.294 4.480 -0.004 0.000 0.261 223 M C 1.908 178.153 176.300 -0.091 0.000 1.066 223 M CA 2.228 57.472 55.300 -0.093 0.000 1.107 223 M CB -1.922 30.692 32.600 0.023 0.000 1.356 223 M HN -0.058 nan 8.290 nan 0.000 0.406 224 T N 0.865 115.414 114.554 -0.009 0.000 2.746 224 T HA -0.047 4.300 4.350 -0.004 0.000 0.267 224 T C 1.827 176.507 174.700 -0.034 0.000 1.039 224 T CA 1.548 63.648 62.100 -0.000 0.000 1.142 224 T CB -0.308 68.576 68.868 0.026 0.000 0.866 224 T HN 0.490 nan 8.240 nan 0.000 0.444 225 A N 1.166 123.959 122.820 -0.044 0.000 1.972 225 A HA 0.043 4.361 4.320 -0.004 0.000 0.219 225 A C 2.194 179.708 177.584 -0.117 0.000 1.169 225 A CA 1.177 53.181 52.037 -0.056 0.000 0.635 225 A CB -0.587 18.404 19.000 -0.016 0.000 0.810 225 A HN 0.463 nan 8.150 nan 0.000 0.446 226 M N -1.732 117.742 119.600 -0.210 0.000 2.595 226 M HA 0.133 4.611 4.480 -0.004 0.000 0.248 226 M C 1.298 177.495 176.300 -0.172 0.000 1.119 226 M CA 0.963 56.115 55.300 -0.248 0.000 1.079 226 M CB 0.337 32.691 32.600 -0.409 0.000 1.472 226 M HN 0.634 nan 8.290 nan 0.000 0.501 227 G N 0.124 108.853 108.800 -0.118 0.000 2.198 227 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.156 227 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.156 227 G C -0.004 174.874 174.900 -0.038 0.000 1.012 227 G CA -0.201 44.856 45.100 -0.072 0.000 0.692 227 G HN 0.575 nan 8.290 nan 0.000 0.492 228 A N 0.144 122.939 122.820 -0.041 0.000 2.340 228 A HA 0.611 4.929 4.320 -0.004 0.000 0.268 228 A C -0.210 177.504 177.584 0.216 0.000 1.100 228 A CA 0.168 52.259 52.037 0.090 0.000 0.803 228 A CB 0.811 19.829 19.000 0.030 0.000 1.043 228 A HN 0.267 nan 8.150 nan 0.000 0.488 229 D N 1.982 122.623 120.400 0.402 0.000 2.454 229 D HA 0.417 5.055 4.640 -0.004 0.000 0.225 229 D C -0.528 175.835 176.300 0.104 0.000 1.081 229 D CA 0.004 54.085 54.000 0.135 0.000 0.864 229 D CB 0.327 41.097 40.800 -0.048 0.000 1.040 229 D HN 0.353 nan 8.370 nan 0.000 0.517 230 L N 3.598 124.896 121.223 0.124 0.000 3.168 230 L HA 0.153 4.491 4.340 -0.004 0.000 0.277 230 L C 1.680 178.660 176.870 0.183 0.000 1.308 230 L CA -0.128 54.809 54.840 0.161 0.000 0.976 230 L CB 0.574 42.739 42.059 0.178 0.000 1.383 230 L HN 0.357 nan 8.230 nan 0.000 0.572 231 T N -5.465 109.145 114.554 0.093 0.000 3.067 231 T HA -0.022 4.326 4.350 -0.004 0.000 0.257 231 T C 0.579 175.295 174.700 0.026 0.000 1.105 231 T CA -0.053 62.092 62.100 0.075 0.000 1.104 231 T CB 0.027 68.918 68.868 0.040 0.000 0.925 231 T HN 0.158 nan 8.240 nan 0.000 0.498 232 D N 1.521 121.924 120.400 0.005 0.000 2.295 232 D HA 0.373 5.011 4.640 -0.004 0.000 0.248 232 D C -0.901 175.351 176.300 -0.080 0.000 1.154 232 D CA -0.322 53.660 54.000 -0.031 0.000 0.857 232 D CB 1.040 41.823 40.800 -0.028 0.000 1.117 232 D HN 0.066 nan 8.370 nan 0.000 0.468 233 V N 3.966 123.800 119.914 -0.133 0.000 2.350 233 V HA 0.703 4.821 4.120 -0.004 0.000 0.285 233 V C 0.941 176.961 176.094 -0.123 0.000 1.014 233 V CA -0.789 61.363 62.300 -0.247 0.000 0.831 233 V CB 1.264 32.849 31.823 -0.396 0.000 1.000 233 V HN 0.609 nan 8.190 nan 0.000 0.433 234 G N 3.302 112.051 108.800 -0.085 0.000 2.509 234 G HA2 0.671 4.629 3.960 -0.004 0.000 0.328 234 G HA3 0.671 4.629 3.960 -0.004 0.000 0.328 234 G C -0.791 174.093 174.900 -0.026 0.000 1.194 234 G CA -0.855 44.219 45.100 -0.042 0.000 0.967 234 G HN 0.583 nan 8.290 nan 0.000 0.488 235 M N 0.864 120.455 119.600 -0.015 0.000 2.277 235 M HA 0.666 5.144 4.480 -0.004 0.000 0.350 235 M C -0.450 175.847 176.300 -0.005 0.000 1.180 235 M CA -0.371 54.925 55.300 -0.007 0.000 1.103 235 M CB 1.106 33.704 32.600 -0.004 0.000 1.577 235 M HN 0.327 nan 8.290 nan 0.000 0.459 236 M N 2.113 121.712 119.600 -0.003 0.000 2.755 236 M HA 0.570 5.048 4.480 -0.004 0.000 0.298 236 M C 0.160 176.448 176.300 -0.021 0.000 1.251 236 M CA -0.722 54.572 55.300 -0.011 0.000 0.817 236 M CB 1.179 33.778 32.600 -0.001 0.000 1.760 236 M HN 0.834 nan 8.290 nan 0.000 0.473 237 G N -0.553 108.223 108.800 -0.039 0.000 2.491 237 G HA2 0.421 4.379 3.960 -0.004 0.000 0.242 237 G HA3 0.421 4.379 3.960 -0.004 0.000 0.242 237 G C 0.795 175.673 174.900 -0.036 0.000 1.266 237 G CA 0.388 45.461 45.100 -0.045 0.000 0.844 237 G HN 1.162 nan 8.290 nan 0.000 0.571 238 G N -0.463 108.319 108.800 -0.029 0.000 2.155 238 G HA2 0.159 4.117 3.960 -0.004 0.000 0.257 238 G HA3 0.159 4.117 3.960 -0.004 0.000 0.257 238 G C 0.501 175.392 174.900 -0.015 0.000 0.983 238 G CA 0.667 45.752 45.100 -0.025 0.000 0.676 238 G HN 1.918 nan 8.290 nan 0.000 0.528 239 A N -0.260 122.555 122.820 -0.009 0.000 2.317 239 A HA 0.847 5.165 4.320 -0.004 0.000 0.327 239 A C 1.252 178.835 177.584 -0.001 0.000 1.178 239 A CA 0.873 52.911 52.037 0.001 0.000 0.817 239 A CB 1.228 20.234 19.000 0.010 0.000 1.189 239 A HN 0.688 nan 8.150 nan 0.000 0.489 240 S N 0.006 115.705 115.700 -0.001 0.000 2.402 240 S HA 0.075 4.543 4.470 -0.004 0.000 0.229 240 S C 0.887 175.481 174.600 -0.011 0.000 1.021 240 S CA 1.430 59.625 58.200 -0.008 0.000 0.974 240 S CB -0.549 62.643 63.200 -0.013 0.000 0.800 240 S HN 1.332 nan 8.310 nan 0.000 0.484 241 V N -1.398 118.512 119.914 -0.007 0.000 3.202 241 V HA 0.577 4.695 4.120 -0.004 0.000 0.306 241 V C -1.443 174.653 176.094 0.003 0.000 1.283 241 V CA -1.669 60.626 62.300 -0.008 0.000 1.065 241 V CB 1.163 32.972 31.823 -0.024 0.000 1.079 241 V HN -0.150 nan 8.190 nan 0.000 0.448 242 N N 2.014 120.714 118.700 0.001 0.000 2.452 242 N HA 0.425 5.162 4.740 -0.004 0.000 0.266 242 N C 0.651 176.159 175.510 -0.003 0.000 1.209 242 N CA 0.240 53.285 53.050 -0.008 0.000 0.929 242 N CB 0.353 38.825 38.487 -0.025 0.000 1.063 242 N HN 0.844 nan 8.380 nan 0.000 0.472 243 R N 0.668 121.176 120.500 0.013 0.000 2.519 243 R HA 0.394 4.732 4.340 -0.004 0.000 0.375 243 R C -0.540 175.828 176.300 0.113 0.000 0.926 243 R CA -0.471 55.670 56.100 0.068 0.000 1.166 243 R CB 0.115 30.508 30.300 0.154 0.000 1.626 243 R HN 0.289 nan 8.270 nan 0.000 0.529 244 A N 2.439 125.283 122.820 0.040 0.000 2.376 244 A HA 0.280 4.598 4.320 -0.004 0.000 0.298 244 A C -0.664 176.952 177.584 0.052 0.000 1.271 244 A CA -0.403 51.692 52.037 0.097 0.000 0.926 244 A CB -0.275 18.761 19.000 0.060 0.000 1.141 244 A HN 0.369 nan 8.150 nan 0.000 0.539 245 H N 2.769 121.880 119.070 0.068 0.000 2.582 245 H HA 0.561 5.115 4.556 -0.004 0.000 0.345 245 H C 0.465 175.829 175.328 0.060 0.000 1.104 245 H CA 0.008 56.095 56.048 0.064 0.000 1.390 245 H CB 1.062 30.870 29.762 0.076 0.000 1.461 245 H HN 0.868 nan 8.280 nan 0.000 0.551 246 R N 1.298 121.877 120.500 0.133 0.000 2.741 246 R HA 0.340 4.678 4.340 -0.004 0.000 0.274 246 R C -3.653 172.654 176.300 0.013 0.000 1.029 246 R CA -2.113 54.035 56.100 0.081 0.000 0.880 246 R CB 0.415 30.745 30.300 0.050 0.000 1.264 246 R HN 0.251 nan 8.270 nan 0.000 0.465 247 P HA 0.047 nan 4.420 nan 0.000 0.269 247 P C -0.456 176.786 177.300 -0.098 0.000 1.209 247 P CA 0.257 63.253 63.100 -0.173 0.000 0.776 247 P CB 0.344 31.812 31.700 -0.386 0.000 0.876 248 T N 2.547 117.053 114.554 -0.081 0.000 2.830 248 T HA 0.156 4.504 4.350 -0.004 0.000 0.282 248 T C 1.490 176.157 174.700 -0.054 0.000 1.024 248 T CA 1.879 63.947 62.100 -0.052 0.000 1.144 248 T CB -0.734 68.107 68.868 -0.045 0.000 1.035 248 T HN 0.882 nan 8.240 nan 0.000 0.507 249 G N 2.162 110.937 108.800 -0.041 0.000 2.179 249 G HA2 0.006 3.964 3.960 -0.004 0.000 0.260 249 G HA3 0.006 3.964 3.960 -0.004 0.000 0.260 249 G C 0.881 175.753 174.900 -0.047 0.000 0.977 249 G CA 0.310 45.386 45.100 -0.040 0.000 0.641 249 G HN 2.116 nan 8.290 nan 0.000 0.533 250 G N -1.243 107.528 108.800 -0.047 0.000 2.165 250 G HA2 0.277 4.235 3.960 -0.004 0.000 0.226 250 G HA3 0.277 4.235 3.960 -0.004 0.000 0.226 250 G C 0.716 175.585 174.900 -0.051 0.000 1.035 250 G CA 0.935 46.008 45.100 -0.045 0.000 0.744 250 G HN 2.235 nan 8.290 nan 0.000 0.501 251 A N -0.282 122.501 122.820 -0.061 0.000 2.280 251 A HA 0.804 5.122 4.320 -0.004 0.000 0.268 251 A C 1.348 178.910 177.584 -0.036 0.000 1.111 251 A CA 0.531 52.531 52.037 -0.063 0.000 0.814 251 A CB 0.254 19.206 19.000 -0.080 0.000 1.093 251 A HN 1.896 nan 8.150 nan 0.000 0.498 252 G N -0.929 107.857 108.800 -0.022 0.000 2.343 252 G HA2 0.339 4.297 3.960 -0.004 0.000 0.254 252 G HA3 0.339 4.297 3.960 -0.004 0.000 0.254 252 G C 0.786 175.721 174.900 0.059 0.000 1.277 252 G CA 0.256 45.367 45.100 0.018 0.000 0.909 252 G HN 1.032 nan 8.290 nan 0.000 0.502 253 V N 3.484 123.447 119.914 0.081 0.000 2.490 253 V HA -0.065 4.053 4.120 -0.004 0.000 0.250 253 V C 2.559 178.748 176.094 0.158 0.000 1.061 253 V CA 2.942 65.321 62.300 0.132 0.000 1.064 253 V CB -0.653 31.246 31.823 0.127 0.000 0.670 253 V HN 0.790 nan 8.190 nan 0.000 0.461 254 G N -0.820 108.055 108.800 0.125 0.000 2.434 254 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.214 254 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.214 254 G C 1.793 176.758 174.900 0.108 0.000 1.202 254 G CA 0.923 46.092 45.100 0.114 0.000 0.788 254 G HN 0.678 nan 8.290 nan 0.000 0.539 255 A N 0.013 122.907 122.820 0.124 0.000 1.908 255 A HA -0.151 4.167 4.320 -0.004 0.000 0.218 255 A C 2.137 179.784 177.584 0.103 0.000 1.181 255 A CA 1.992 54.102 52.037 0.121 0.000 0.627 255 A CB -0.965 18.134 19.000 0.164 0.000 0.818 255 A HN 0.585 nan 8.150 nan 0.000 0.445 256 H N -0.551 118.538 119.070 0.033 0.000 2.321 256 H HA -0.099 4.455 4.556 -0.004 0.000 0.300 256 H C 2.071 177.399 175.328 -0.000 0.000 1.087 256 H CA 2.060 58.117 56.048 0.016 0.000 1.319 256 H CB -0.010 29.764 29.762 0.021 0.000 1.379 256 H HN 0.230 nan 8.280 nan 0.000 0.501 257 V N 0.616 120.498 119.914 -0.053 0.000 2.358 257 V HA -0.205 3.913 4.120 -0.004 0.000 0.246 257 V C 2.860 178.868 176.094 -0.142 0.000 1.047 257 V CA 1.310 63.534 62.300 -0.127 0.000 1.035 257 V CB -0.311 31.529 31.823 0.028 0.000 0.658 257 V HN 0.266 nan 8.190 nan 0.000 0.452 258 V N -0.409 119.460 119.914 -0.076 0.000 2.358 258 V HA -0.287 3.830 4.120 -0.004 0.000 0.246 258 V C 2.425 178.389 176.094 -0.216 0.000 1.047 258 V CA 2.160 64.392 62.300 -0.112 0.000 1.035 258 V CB -0.604 31.207 31.823 -0.020 0.000 0.658 258 V HN 0.572 nan 8.190 nan 0.000 0.452 259 Q N 0.219 119.928 119.800 -0.152 0.000 2.061 259 Q HA -0.172 4.166 4.340 -0.004 0.000 0.204 259 Q C 2.059 177.962 176.000 -0.163 0.000 0.984 259 Q CA 2.325 58.052 55.803 -0.126 0.000 0.846 259 Q CB -0.563 28.133 28.738 -0.069 0.000 0.902 259 Q HN 0.451 nan 8.270 nan 0.000 0.421 260 V N 0.375 120.128 119.914 -0.268 0.000 2.295 260 V HA -0.260 3.858 4.120 -0.004 0.000 0.246 260 V C 2.336 178.263 176.094 -0.277 0.000 1.049 260 V CA 1.788 63.921 62.300 -0.279 0.000 1.024 260 V CB -0.634 30.968 31.823 -0.369 0.000 0.648 260 V HN 0.377 nan 8.190 nan 0.000 0.447 261 L N -1.201 119.832 121.223 -0.317 0.000 2.012 261 L HA -0.244 4.094 4.340 -0.004 0.000 0.210 261 L C 2.504 179.040 176.870 -0.556 0.000 1.073 261 L CA 2.282 56.898 54.840 -0.372 0.000 0.748 261 L CB -0.805 41.073 42.059 -0.301 0.000 0.891 261 L HN 0.417 nan 8.230 nan 0.000 0.431 262 Y N 1.249 121.020 120.300 -0.882 0.000 2.097 262 Y HA -0.332 4.216 4.550 -0.004 0.000 0.282 262 Y C 2.369 178.084 175.900 -0.308 0.000 1.152 262 Y CA 1.997 59.635 58.100 -0.771 0.000 1.136 262 Y CB -0.335 37.785 38.460 -0.567 0.000 0.975 262 Y HN 0.209 nan 8.280 nan 0.000 0.498 263 D N -0.026 120.232 120.400 -0.236 0.000 2.123 263 D HA -0.217 4.420 4.640 -0.004 0.000 0.196 263 D C 1.860 178.015 176.300 -0.241 0.000 0.992 263 D CA 1.486 55.352 54.000 -0.224 0.000 0.833 263 D CB -0.495 40.249 40.800 -0.094 0.000 0.954 263 D HN 0.505 nan 8.370 nan 0.000 0.455 264 N N 0.457 119.021 118.700 -0.226 0.000 2.120 264 N HA -0.116 4.622 4.740 -0.004 0.000 0.188 264 N C 1.798 177.220 175.510 -0.147 0.000 1.024 264 N CA 1.127 54.066 53.050 -0.186 0.000 0.852 264 N CB -0.019 38.337 38.487 -0.218 0.000 1.003 264 N HN 0.101 nan 8.380 nan 0.000 0.424 265 A N 1.113 123.846 122.820 -0.144 0.000 1.877 265 A HA -0.093 4.225 4.320 -0.004 0.000 0.216 265 A C 2.548 180.060 177.584 -0.120 0.000 1.186 265 A CA 1.283 53.296 52.037 -0.040 0.000 0.620 265 A CB -0.842 18.254 19.000 0.160 0.000 0.822 265 A HN 0.100 nan 8.150 nan 0.000 0.443 266 V N 0.294 120.029 119.914 -0.298 0.000 2.332 266 V HA -0.287 3.831 4.120 -0.004 0.000 0.248 266 V C 2.526 178.529 176.094 -0.151 0.000 1.055 266 V CA 2.363 64.498 62.300 -0.275 0.000 1.038 266 V CB -0.676 30.881 31.823 -0.443 0.000 0.651 266 V HN 0.621 nan 8.190 nan 0.000 0.450 267 K N 0.246 120.561 120.400 -0.142 0.000 2.063 267 K HA -0.194 4.124 4.320 -0.004 0.000 0.208 267 K C 2.126 178.690 176.600 -0.060 0.000 1.048 267 K CA 1.667 57.900 56.287 -0.090 0.000 0.928 267 K CB -0.101 32.346 32.500 -0.088 0.000 0.713 267 K HN 0.366 nan 8.250 nan 0.000 0.442 268 R N 0.464 120.932 120.500 -0.053 0.000 2.319 268 R HA 0.066 4.404 4.340 -0.004 0.000 0.204 268 R C -0.259 176.032 176.300 -0.016 0.000 0.954 268 R CA 0.343 56.429 56.100 -0.024 0.000 1.066 268 R CB -0.248 30.049 30.300 -0.005 0.000 0.991 268 R HN 0.379 nan 8.270 nan 0.000 0.486 269 N N 0.676 119.359 118.700 -0.029 0.000 2.725 269 N HA -0.193 4.545 4.740 -0.004 0.000 0.251 269 N C -0.866 174.645 175.510 0.002 0.000 1.031 269 N CA 0.235 53.275 53.050 -0.017 0.000 0.720 269 N CB -0.949 37.534 38.487 -0.008 0.000 0.930 269 N HN 0.287 nan 8.380 nan 0.000 0.543 270 I N 0.243 120.817 120.570 0.006 0.000 2.556 270 I HA -0.020 4.148 4.170 -0.004 0.000 0.284 270 I C 0.885 177.023 176.117 0.035 0.000 1.114 270 I CA -0.025 61.293 61.300 0.031 0.000 1.418 270 I CB 0.373 38.407 38.000 0.058 0.000 1.394 270 I HN 0.186 nan 8.210 nan 0.000 0.552 271 D N 7.362 127.784 120.400 0.036 0.000 2.342 271 D HA 0.126 4.764 4.640 -0.004 0.000 0.260 271 D C -0.967 175.360 176.300 0.045 0.000 1.278 271 D CA -0.132 53.894 54.000 0.042 0.000 0.910 271 D CB 0.597 41.422 40.800 0.043 0.000 1.079 271 D HN 0.158 nan 8.370 nan 0.000 0.496 272 L N 5.080 126.338 121.223 0.058 0.000 2.319 272 L HA 0.455 4.793 4.340 -0.004 0.000 0.281 272 L C -0.886 176.027 176.870 0.072 0.000 1.005 272 L CA -0.537 54.339 54.840 0.060 0.000 0.828 272 L CB 1.226 43.358 42.059 0.122 0.000 1.227 272 L HN 0.227 nan 8.230 nan 0.000 0.415 273 R N 6.183 126.716 120.500 0.055 0.000 2.360 273 R HA 0.590 4.928 4.340 -0.004 0.000 0.318 273 R C -0.715 175.622 176.300 0.062 0.000 0.950 273 R CA -0.948 55.196 56.100 0.072 0.000 0.837 273 R CB 1.530 31.882 30.300 0.086 0.000 1.165 273 R HN 0.495 nan 8.270 nan 0.000 0.458 274 M N 1.621 121.270 119.600 0.081 0.000 2.197 274 M HA 0.149 4.627 4.480 -0.004 0.000 0.305 274 M C 0.706 177.062 176.300 0.094 0.000 1.162 274 M CA -0.341 55.006 55.300 0.078 0.000 1.099 274 M CB 0.075 32.728 32.600 0.088 0.000 1.430 274 M HN 0.592 nan 8.290 nan 0.000 0.481 275 N N 0.102 118.851 118.700 0.082 0.000 2.710 275 N HA -0.144 4.594 4.740 -0.004 0.000 0.249 275 N C -0.949 174.575 175.510 0.023 0.000 1.059 275 N CA 0.756 53.846 53.050 0.065 0.000 0.720 275 N CB -1.425 37.150 38.487 0.148 0.000 0.983 275 N HN 0.654 nan 8.380 nan 0.000 0.544 276 T N 0.574 115.134 114.554 0.010 0.000 2.963 276 T HA 0.248 4.596 4.350 -0.004 0.000 0.328 276 T C 0.276 174.944 174.700 -0.053 0.000 1.048 276 T CA -0.594 61.494 62.100 -0.020 0.000 1.033 276 T CB 1.885 70.766 68.868 0.021 0.000 1.010 276 T HN 0.163 nan 8.240 nan 0.000 0.469 277 R N 1.967 122.415 120.500 -0.087 0.000 2.312 277 R HA 0.609 4.947 4.340 -0.004 0.000 0.311 277 R C 0.430 176.685 176.300 -0.075 0.000 1.004 277 R CA -0.461 55.598 56.100 -0.068 0.000 0.902 277 R CB 0.807 31.067 30.300 -0.068 0.000 1.073 277 R HN 0.719 nan 8.270 nan 0.000 0.457 278 G N 4.280 113.053 108.800 -0.045 0.000 2.364 278 G HA2 0.238 4.195 3.960 -0.004 0.000 0.267 278 G HA3 0.238 4.195 3.960 -0.004 0.000 0.267 278 G C 0.625 175.520 174.900 -0.008 0.000 1.233 278 G CA -0.516 44.566 45.100 -0.030 0.000 0.885 278 G HN 0.567 nan 8.290 nan 0.000 0.490 279 I N 0.637 121.214 120.570 0.011 0.000 3.565 279 I HA 0.248 4.416 4.170 -0.004 0.000 0.287 279 I C 0.797 176.928 176.117 0.022 0.000 1.193 279 I CA 0.853 62.175 61.300 0.038 0.000 1.402 279 I CB 0.029 38.097 38.000 0.113 0.000 1.284 279 I HN 0.490 nan 8.210 nan 0.000 0.454 280 E N 1.165 121.376 120.200 0.019 0.000 2.307 280 E HA 0.299 4.646 4.350 -0.004 0.000 0.280 280 E C -1.473 175.131 176.600 0.007 0.000 0.900 280 E CA -0.214 56.187 56.400 0.000 0.000 0.790 280 E CB 2.910 32.598 29.700 -0.020 0.000 1.261 280 E HN -0.201 nan 8.360 nan 0.000 0.405 281 V N 4.774 124.690 119.914 0.003 0.000 2.521 281 V HA 0.077 4.195 4.120 -0.004 0.000 0.286 281 V C 0.025 176.118 176.094 -0.001 0.000 1.034 281 V CA -0.081 62.228 62.300 0.015 0.000 1.045 281 V CB 0.525 32.352 31.823 0.008 0.000 0.974 281 V HN 0.537 nan 8.190 nan 0.000 0.480 282 L N 7.014 128.244 121.223 0.011 0.000 2.292 282 L HA 0.503 4.841 4.340 -0.004 0.000 0.284 282 L C 0.257 177.125 176.870 -0.002 0.000 1.065 282 L CA -0.003 54.820 54.840 -0.028 0.000 0.806 282 L CB 1.107 43.138 42.059 -0.046 0.000 1.175 282 L HN 0.586 nan 8.230 nan 0.000 0.431 283 K N 1.405 121.791 120.400 -0.023 0.000 2.318 283 K HA 0.462 4.780 4.320 -0.004 0.000 0.249 283 K C -0.789 175.805 176.600 -0.010 0.000 0.942 283 K CA -0.976 55.310 56.287 -0.002 0.000 0.808 283 K CB 1.983 34.479 32.500 -0.007 0.000 1.189 283 K HN 0.598 nan 8.250 nan 0.000 0.428 284 D N -0.385 120.024 120.400 0.016 0.000 2.425 284 D HA -0.058 4.580 4.640 -0.004 0.000 0.274 284 D C 0.457 176.758 176.300 0.002 0.000 1.242 284 D CA -0.315 53.692 54.000 0.012 0.000 1.060 284 D CB 0.171 40.994 40.800 0.038 0.000 1.112 284 D HN 0.619 nan 8.370 nan 0.000 0.561 285 D N -2.214 118.188 120.400 0.004 0.000 2.378 285 D HA -0.068 4.570 4.640 -0.004 0.000 0.227 285 D C 0.658 176.960 176.300 0.004 0.000 1.012 285 D CA 0.571 54.570 54.000 -0.001 0.000 0.905 285 D CB -0.181 40.618 40.800 -0.002 0.000 0.895 285 D HN 0.334 nan 8.370 nan 0.000 0.532 286 K N -0.543 119.864 120.400 0.013 0.000 2.373 286 K HA 0.344 4.662 4.320 -0.004 0.000 0.202 286 K C 1.136 177.747 176.600 0.017 0.000 1.025 286 K CA 0.188 56.485 56.287 0.017 0.000 1.115 286 K CB 0.962 33.476 32.500 0.024 0.000 0.858 286 K HN 0.160 nan 8.250 nan 0.000 0.525 287 G N 2.138 110.945 108.800 0.012 0.000 2.148 287 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.254 287 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.254 287 G C 0.276 175.187 174.900 0.017 0.000 0.981 287 G CA 0.740 45.843 45.100 0.006 0.000 0.670 287 G HN 0.439 nan 8.290 nan 0.000 0.528 288 T N -2.189 112.391 114.554 0.043 0.000 2.934 288 T HA 0.692 5.040 4.350 -0.004 0.000 0.283 288 T C 0.789 175.536 174.700 0.077 0.000 1.005 288 T CA 0.088 62.233 62.100 0.075 0.000 1.041 288 T CB 2.007 70.962 68.868 0.145 0.000 1.042 288 T HN 1.735 nan 8.240 nan 0.000 0.505 289 V N 3.024 122.989 119.914 0.085 0.000 2.655 289 V HA 0.376 4.494 4.120 -0.004 0.000 0.300 289 V C 0.889 177.065 176.094 0.137 0.000 1.044 289 V CA 0.369 62.722 62.300 0.089 0.000 1.095 289 V CB 0.300 32.166 31.823 0.071 0.000 0.952 289 V HN 1.152 nan 8.190 nan 0.000 0.485 290 K N 4.116 124.593 120.400 0.128 0.000 2.402 290 K HA 0.673 4.991 4.320 -0.004 0.000 0.203 290 K C 0.505 177.259 176.600 0.256 0.000 1.077 290 K CA 0.309 56.699 56.287 0.173 0.000 1.051 290 K CB 0.825 33.409 32.500 0.140 0.000 0.907 290 K HN 1.347 nan 8.250 nan 0.000 0.554 291 G N 1.078 110.015 108.800 0.228 0.000 2.350 291 G HA2 0.232 4.190 3.960 -0.004 0.000 0.276 291 G HA3 0.232 4.190 3.960 -0.004 0.000 0.276 291 G C -2.173 172.861 174.900 0.225 0.000 1.313 291 G CA -0.587 44.693 45.100 0.300 0.000 0.903 291 G HN 0.151 nan 8.290 nan 0.000 0.490 292 I N 0.021 120.754 120.570 0.271 0.000 2.743 292 I HA 0.512 4.680 4.170 -0.004 0.000 0.292 292 I C -1.335 174.898 176.117 0.193 0.000 1.343 292 I CA -1.257 60.141 61.300 0.164 0.000 1.038 292 I CB 1.826 39.884 38.000 0.097 0.000 1.311 292 I HN 0.826 nan 8.210 nan 0.000 0.426 293 L N 7.945 129.243 121.223 0.124 0.000 2.312 293 L HA 0.836 5.174 4.340 -0.004 0.000 0.281 293 L C -0.291 176.595 176.870 0.027 0.000 1.070 293 L CA -0.642 54.271 54.840 0.121 0.000 0.805 293 L CB 0.559 42.677 42.059 0.098 0.000 1.174 293 L HN 0.374 nan 8.230 nan 0.000 0.434 294 V N 0.143 120.001 119.914 -0.094 0.000 3.141 294 V HA 0.727 4.845 4.120 -0.004 0.000 0.312 294 V C -0.581 175.367 176.094 -0.244 0.000 1.157 294 V CA -0.973 61.196 62.300 -0.219 0.000 1.041 294 V CB 1.930 33.498 31.823 -0.426 0.000 1.071 294 V HN 0.926 nan 8.190 nan 0.000 0.441 295 K N 1.356 121.592 120.400 -0.273 0.000 2.559 295 K HA 0.629 4.947 4.320 -0.004 0.000 0.249 295 K C 0.011 176.446 176.600 -0.274 0.000 0.958 295 K CA -0.221 55.814 56.287 -0.420 0.000 0.901 295 K CB 1.176 33.336 32.500 -0.567 0.000 1.124 295 K HN 1.265 nan 8.250 nan 0.000 0.437 296 G N 3.241 111.940 108.800 -0.169 0.000 2.403 296 G HA2 0.074 4.032 3.960 -0.004 0.000 0.259 296 G HA3 0.074 4.032 3.960 -0.004 0.000 0.259 296 G C 0.726 175.544 174.900 -0.137 0.000 1.244 296 G CA -0.523 44.563 45.100 -0.024 0.000 0.849 296 G HN 0.857 nan 8.290 nan 0.000 0.532 297 M N 2.424 121.902 119.600 -0.204 0.000 2.202 297 M HA -0.085 4.393 4.480 -0.004 0.000 0.262 297 M C 1.199 177.153 176.300 -0.577 0.000 1.063 297 M CA 1.719 56.756 55.300 -0.439 0.000 1.097 297 M CB -0.018 32.218 32.600 -0.608 0.000 1.382 297 M HN 0.723 nan 8.290 nan 0.000 0.413 298 Y N -1.550 118.767 120.300 0.027 0.000 2.535 298 Y HA 0.176 4.724 4.550 -0.003 0.000 0.266 298 Y C 1.686 177.613 175.900 0.046 0.000 1.088 298 Y CA -0.111 58.015 58.100 0.043 0.000 1.285 298 Y CB 0.419 38.916 38.460 0.061 0.000 1.166 298 Y HN -0.020 nan 8.280 nan 0.000 0.525 299 K N 0.234 120.731 120.400 0.162 0.000 2.358 299 K HA 0.360 4.678 4.320 -0.004 0.000 0.197 299 K C 0.930 177.608 176.600 0.130 0.000 1.025 299 K CA 0.629 57.002 56.287 0.144 0.000 1.104 299 K CB 0.297 32.873 32.500 0.127 0.000 0.855 299 K HN 0.363 nan 8.250 nan 0.000 0.531 300 G N 0.878 109.710 108.800 0.054 0.000 2.584 300 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.229 300 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.229 300 G C -0.825 174.075 174.900 0.001 0.000 1.320 300 G CA -0.626 44.471 45.100 -0.005 0.000 0.891 300 G HN 0.137 nan 8.290 nan 0.000 0.573 301 Y N 1.130 121.498 120.300 0.114 0.000 2.377 301 Y HA 0.553 5.101 4.550 -0.004 0.000 0.330 301 Y C 0.891 176.932 175.900 0.235 0.000 1.108 301 Y CA 0.961 59.119 58.100 0.096 0.000 1.308 301 Y CB 0.802 39.303 38.460 0.068 0.000 1.216 301 Y HN 0.786 nan 8.280 nan 0.000 0.518 302 Y N 1.456 121.918 120.300 0.269 0.000 2.670 302 Y HA 0.642 5.190 4.550 -0.003 0.000 0.334 302 Y C -1.694 174.401 175.900 0.325 0.000 1.185 302 Y CA -2.384 55.872 58.100 0.260 0.000 1.053 302 Y CB 1.025 39.569 38.460 0.140 0.000 1.298 302 Y HN 0.543 nan 8.280 nan 0.000 0.459 303 W N 0.942 122.406 121.300 0.274 0.000 2.799 303 W HA 0.836 5.494 4.660 -0.003 0.000 0.349 303 W C -2.343 174.326 176.519 0.250 0.000 1.100 303 W CA -1.699 55.726 57.345 0.134 0.000 1.174 303 W CB 0.877 30.392 29.460 0.092 0.000 1.427 303 W HN 0.532 nan 8.180 nan 0.000 0.547 304 V N 2.737 122.776 119.914 0.209 0.000 2.448 304 V HA 0.270 4.388 4.120 -0.004 0.000 0.295 304 V C 0.105 176.235 176.094 0.059 0.000 1.025 304 V CA -1.040 61.279 62.300 0.033 0.000 0.859 304 V CB 1.449 33.342 31.823 0.116 0.000 0.988 304 V HN 0.535 nan 8.190 nan 0.000 0.431 305 K N 3.616 123.905 120.400 -0.186 0.000 2.234 305 K HA 0.771 5.089 4.320 -0.004 0.000 0.282 305 K C -0.443 176.214 176.600 0.094 0.000 1.039 305 K CA -0.040 56.273 56.287 0.044 0.000 0.928 305 K CB 1.163 33.596 32.500 -0.111 0.000 1.039 305 K HN 0.917 nan 8.250 nan 0.000 0.470 306 A N 3.248 126.165 122.820 0.162 0.000 2.612 306 A HA 0.253 4.571 4.320 -0.004 0.000 0.293 306 A C -0.587 177.099 177.584 0.169 0.000 1.075 306 A CA -0.767 51.352 52.037 0.137 0.000 0.680 306 A CB 1.240 20.316 19.000 0.128 0.000 1.279 306 A HN 0.832 nan 8.150 nan 0.000 0.411 307 D N 0.216 120.724 120.400 0.179 0.000 2.249 307 D HA 0.305 4.943 4.640 -0.004 0.000 0.205 307 D C 0.757 177.262 176.300 0.342 0.000 0.962 307 D CA 1.851 56.006 54.000 0.258 0.000 0.860 307 D CB 0.433 41.385 40.800 0.253 0.000 0.955 307 D HN 0.819 nan 8.370 nan 0.000 0.505 308 A N 0.209 123.179 122.820 0.250 0.000 2.515 308 A HA 0.577 4.895 4.320 -0.004 0.000 0.298 308 A C -1.131 176.547 177.584 0.157 0.000 1.059 308 A CA -0.535 51.632 52.037 0.216 0.000 0.698 308 A CB 2.157 21.305 19.000 0.246 0.000 1.289 308 A HN -0.099 nan 8.150 nan 0.000 0.404 309 V N 2.568 122.578 119.914 0.160 0.000 2.483 309 V HA 0.422 4.540 4.120 -0.004 0.000 0.297 309 V C -0.710 175.477 176.094 0.155 0.000 1.027 309 V CA -0.141 62.231 62.300 0.121 0.000 0.855 309 V CB 1.513 33.389 31.823 0.087 0.000 0.995 309 V HN 0.726 nan 8.190 nan 0.000 0.424 310 I N 5.696 126.334 120.570 0.113 0.000 2.330 310 I HA 0.324 4.492 4.170 -0.004 0.000 0.289 310 I C -0.812 175.351 176.117 0.075 0.000 1.001 310 I CA -0.652 60.718 61.300 0.117 0.000 1.193 310 I CB 1.471 39.508 38.000 0.062 0.000 1.345 310 I HN 0.294 nan 8.210 nan 0.000 0.461 311 L N 6.606 127.875 121.223 0.077 0.000 2.283 311 L HA 0.413 4.751 4.340 -0.004 0.000 0.287 311 L C 0.666 177.565 176.870 0.048 0.000 1.073 311 L CA 0.072 54.939 54.840 0.046 0.000 0.822 311 L CB 0.837 42.915 42.059 0.032 0.000 1.186 311 L HN 0.716 nan 8.230 nan 0.000 0.436 312 A N 1.778 124.620 122.820 0.037 0.000 2.959 312 A HA 0.300 4.618 4.320 -0.004 0.000 0.280 312 A C 0.983 178.584 177.584 0.029 0.000 0.953 312 A CA 0.146 52.209 52.037 0.043 0.000 1.047 312 A CB -0.333 18.697 19.000 0.049 0.000 1.147 312 A HN 0.671 nan 8.150 nan 0.000 0.489 313 T N -2.934 111.634 114.554 0.024 0.000 3.169 313 T HA 0.454 4.802 4.350 -0.004 0.000 0.250 313 T C 1.184 175.897 174.700 0.021 0.000 1.111 313 T CA 0.812 62.923 62.100 0.019 0.000 1.010 313 T CB -0.341 68.537 68.868 0.018 0.000 0.984 313 T HN 1.990 nan 8.240 nan 0.000 0.537 314 G N 0.168 108.978 108.800 0.017 0.000 2.698 314 G HA2 0.194 4.152 3.960 -0.004 0.000 0.233 314 G HA3 0.194 4.152 3.960 -0.004 0.000 0.233 314 G C 0.152 175.041 174.900 -0.018 0.000 1.352 314 G CA -0.544 44.551 45.100 -0.009 0.000 0.879 314 G HN 0.905 nan 8.290 nan 0.000 0.567 315 G N -1.800 106.946 108.800 -0.091 0.000 2.606 315 G HA2 0.763 4.721 3.960 -0.004 0.000 0.262 315 G HA3 0.763 4.721 3.960 -0.004 0.000 0.262 315 G C 0.268 175.191 174.900 0.038 0.000 1.394 315 G CA 0.250 45.291 45.100 -0.099 0.000 1.044 315 G HN 1.736 nan 8.290 nan 0.000 0.553 316 F N -2.306 117.591 119.950 -0.089 0.000 2.810 316 F HA 0.633 5.158 4.527 -0.004 0.000 0.353 316 F C 1.420 177.197 175.800 -0.038 0.000 1.227 316 F CA -0.301 57.669 58.000 -0.049 0.000 1.210 316 F CB 0.256 39.232 39.000 -0.040 0.000 1.039 316 F HN 0.371 nan 8.300 nan 0.000 0.509 317 A N 0.625 123.290 122.820 -0.258 0.000 2.121 317 A HA -0.085 4.232 4.320 -0.004 0.000 0.218 317 A C 2.177 179.736 177.584 -0.042 0.000 1.154 317 A CA 1.361 53.271 52.037 -0.212 0.000 0.679 317 A CB -0.290 18.593 19.000 -0.194 0.000 0.795 317 A HN 0.327 nan 8.150 nan 0.000 0.458 318 K N 0.607 121.012 120.400 0.008 0.000 2.305 318 K HA -0.007 4.311 4.320 -0.004 0.000 0.199 318 K C 0.524 177.168 176.600 0.074 0.000 1.047 318 K CA 0.342 56.656 56.287 0.045 0.000 0.976 318 K CB -0.177 32.354 32.500 0.052 0.000 0.765 318 K HN 0.346 nan 8.250 nan 0.000 0.474 319 N N 1.599 120.364 118.700 0.109 0.000 2.605 319 N HA -0.027 4.711 4.740 -0.004 0.000 0.258 319 N C 0.128 175.710 175.510 0.119 0.000 1.156 319 N CA 0.156 53.280 53.050 0.123 0.000 1.008 319 N CB -0.324 38.264 38.487 0.169 0.000 1.354 319 N HN 0.277 nan 8.380 nan 0.000 0.509 320 N N 2.179 120.929 118.700 0.083 0.000 2.244 320 N HA -0.202 4.536 4.740 -0.004 0.000 0.183 320 N C 1.246 176.795 175.510 0.065 0.000 1.016 320 N CA 0.904 53.997 53.050 0.073 0.000 0.866 320 N CB 0.288 38.817 38.487 0.070 0.000 0.980 320 N HN 0.711 nan 8.380 nan 0.000 0.430 321 E N 1.114 121.347 120.200 0.056 0.000 2.051 321 E HA -0.227 4.121 4.350 -0.004 0.000 0.192 321 E C 2.240 178.862 176.600 0.037 0.000 0.991 321 E CA 1.020 57.442 56.400 0.037 0.000 0.799 321 E CB -0.230 29.484 29.700 0.023 0.000 0.748 321 E HN 0.230 nan 8.360 nan 0.000 0.449 322 R N 0.096 120.628 120.500 0.054 0.000 2.081 322 R HA -0.103 4.235 4.340 -0.004 0.000 0.235 322 R C 2.303 178.676 176.300 0.121 0.000 1.131 322 R CA 1.449 57.571 56.100 0.037 0.000 0.960 322 R CB -0.224 30.065 30.300 -0.018 0.000 0.856 322 R HN 0.179 nan 8.270 nan 0.000 0.436 323 V N 0.988 121.028 119.914 0.210 0.000 2.343 323 V HA -0.227 3.891 4.120 -0.004 0.000 0.247 323 V C 2.375 178.509 176.094 0.067 0.000 1.051 323 V CA 1.979 64.395 62.300 0.193 0.000 1.036 323 V CB -0.611 31.263 31.823 0.085 0.000 0.654 323 V HN 0.563 nan 8.190 nan 0.000 0.451 324 A N -0.609 122.233 122.820 0.036 0.000 2.067 324 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 324 A C 2.227 179.809 177.584 -0.003 0.000 1.158 324 A CA 1.402 53.439 52.037 0.000 0.000 0.661 324 A CB -0.317 18.687 19.000 0.008 0.000 0.801 324 A HN 0.580 nan 8.150 nan 0.000 0.452 325 K N -0.532 119.870 120.400 0.004 0.000 2.167 325 K HA 0.119 4.437 4.320 -0.004 0.000 0.203 325 K C 1.601 178.190 176.600 -0.018 0.000 1.052 325 K CA 0.864 57.144 56.287 -0.012 0.000 0.956 325 K CB -0.200 32.286 32.500 -0.022 0.000 0.735 325 K HN 0.421 nan 8.250 nan 0.000 0.451 326 L N 0.367 121.590 121.223 -0.000 0.000 2.131 326 L HA -0.035 4.303 4.340 -0.004 0.000 0.206 326 L C 0.633 177.483 176.870 -0.034 0.000 1.087 326 L CA 0.723 55.558 54.840 -0.009 0.000 0.767 326 L CB 0.276 42.372 42.059 0.062 0.000 0.917 326 L HN 0.102 nan 8.230 nan 0.000 0.441 327 D N -1.469 118.912 120.400 -0.031 0.000 2.364 327 D HA 0.170 4.808 4.640 -0.004 0.000 0.251 327 D C -2.032 174.223 176.300 -0.075 0.000 1.282 327 D CA -1.648 52.315 54.000 -0.062 0.000 0.927 327 D CB 1.359 42.112 40.800 -0.080 0.000 1.267 327 D HN -0.182 nan 8.370 nan 0.000 0.531 328 P HA -0.148 nan 4.420 nan 0.000 0.218 328 P C 1.389 178.648 177.300 -0.068 0.000 1.146 328 P CA 0.970 64.042 63.100 -0.047 0.000 0.813 328 P CB 0.141 31.824 31.700 -0.030 0.000 0.778 329 S N -1.391 114.250 115.700 -0.099 0.000 2.547 329 S HA -0.043 4.425 4.470 -0.004 0.000 0.235 329 S C 1.442 175.834 174.600 -0.346 0.000 0.980 329 S CA 0.742 58.862 58.200 -0.133 0.000 0.941 329 S CB -1.234 61.898 63.200 -0.114 0.000 0.763 329 S HN 0.142 nan 8.310 nan 0.000 0.532 330 L N 0.206 121.189 121.223 -0.400 0.000 2.728 330 L HA 0.359 4.697 4.340 -0.004 0.000 0.238 330 L C 0.801 177.499 176.870 -0.287 0.000 1.143 330 L CA -0.327 54.063 54.840 -0.751 0.000 0.937 330 L CB 0.040 41.792 42.059 -0.511 0.000 1.225 330 L HN 0.164 nan 8.230 nan 0.000 0.507 331 K N 0.973 121.326 120.400 -0.078 0.000 2.451 331 K HA 0.187 4.505 4.320 -0.004 0.000 0.280 331 K C 1.209 177.917 176.600 0.179 0.000 1.020 331 K CA 1.030 57.346 56.287 0.048 0.000 1.008 331 K CB 0.407 32.930 32.500 0.039 0.000 0.917 331 K HN 0.222 nan 8.250 nan 0.000 0.478 332 G N 3.444 112.341 108.800 0.162 0.000 2.179 332 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.260 332 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.260 332 G C -0.112 174.925 174.900 0.228 0.000 0.977 332 G CA -0.107 45.089 45.100 0.159 0.000 0.641 332 G HN 0.502 nan 8.290 nan 0.000 0.533 333 F N 0.870 120.819 119.950 -0.001 0.000 2.450 333 F HA 0.558 5.082 4.527 -0.004 0.000 0.339 333 F C 1.527 177.323 175.800 -0.006 0.000 1.146 333 F CA -1.065 56.932 58.000 -0.006 0.000 1.267 333 F CB 0.403 39.403 39.000 -0.000 0.000 1.178 333 F HN 0.035 nan 8.300 nan 0.000 0.585 334 I N 1.246 121.876 120.570 0.100 0.000 2.720 334 I HA 0.105 4.273 4.170 -0.004 0.000 0.287 334 I C 0.434 176.605 176.117 0.090 0.000 1.090 334 I CA 0.018 61.347 61.300 0.048 0.000 1.384 334 I CB 1.001 38.984 38.000 -0.028 0.000 1.420 334 I HN 0.456 nan 8.210 nan 0.000 0.575 335 S N 1.586 117.321 115.700 0.058 0.000 2.593 335 S HA 0.282 4.750 4.470 -0.004 0.000 0.297 335 S C 0.850 175.474 174.600 0.040 0.000 1.112 335 S CA -0.473 57.767 58.200 0.066 0.000 1.043 335 S CB 1.315 64.544 63.200 0.047 0.000 1.054 335 S HN 0.757 nan 8.310 nan 0.000 0.516 336 T N 0.847 115.448 114.554 0.079 0.000 3.129 336 T HA 0.186 4.533 4.350 -0.004 0.000 0.251 336 T C 0.522 175.254 174.700 0.053 0.000 1.117 336 T CA 0.055 62.193 62.100 0.063 0.000 1.034 336 T CB -0.677 68.302 68.868 0.185 0.000 0.968 336 T HN 0.580 nan 8.240 nan 0.000 0.526 337 N N 2.161 120.883 118.700 0.037 0.000 2.445 337 N HA 0.278 5.016 4.740 -0.004 0.000 0.264 337 N C -0.137 175.379 175.510 0.011 0.000 1.227 337 N CA -0.787 52.274 53.050 0.017 0.000 0.963 337 N CB 0.612 39.099 38.487 -0.001 0.000 1.188 337 N HN 0.466 nan 8.380 nan 0.000 0.491 338 Q N 0.651 120.469 119.800 0.029 0.000 2.421 338 Q HA 0.151 4.489 4.340 -0.004 0.000 0.255 338 Q C -2.077 173.953 176.000 0.051 0.000 1.013 338 Q CA -0.918 54.915 55.803 0.050 0.000 0.895 338 Q CB 0.249 29.042 28.738 0.091 0.000 1.271 338 Q HN 0.339 nan 8.270 nan 0.000 0.460 339 P HA -0.076 nan 4.420 nan 0.000 0.226 339 P C 0.479 177.867 177.300 0.147 0.000 1.153 339 P CA 1.458 64.629 63.100 0.119 0.000 0.777 339 P CB 0.072 31.897 31.700 0.208 0.000 0.794 340 G N -0.360 108.529 108.800 0.147 0.000 3.284 340 G HA2 0.281 4.239 3.960 -0.004 0.000 0.236 340 G HA3 0.281 4.239 3.960 -0.004 0.000 0.236 340 G C 0.704 175.654 174.900 0.085 0.000 1.158 340 G CA 0.088 45.261 45.100 0.122 0.000 0.774 340 G HN 0.356 nan 8.290 nan 0.000 0.545 341 A N 1.014 123.877 122.820 0.072 0.000 3.078 341 A HA 0.497 4.815 4.320 -0.004 0.000 0.279 341 A C 1.121 178.753 177.584 0.079 0.000 1.594 341 A CA -0.117 51.952 52.037 0.053 0.000 1.301 341 A CB -0.250 18.759 19.000 0.015 0.000 1.162 341 A HN 0.771 nan 8.150 nan 0.000 0.585 342 V N -1.709 118.262 119.914 0.096 0.000 3.477 342 V HA 0.565 4.683 4.120 -0.004 0.000 0.297 342 V C 1.033 177.202 176.094 0.124 0.000 1.433 342 V CA 0.477 62.846 62.300 0.115 0.000 1.052 342 V CB -0.543 31.326 31.823 0.077 0.000 0.895 342 V HN 1.605 nan 8.190 nan 0.000 0.438 343 G N 1.956 110.835 108.800 0.131 0.000 2.157 343 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.239 343 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.239 343 G C 0.516 175.418 174.900 0.003 0.000 0.982 343 G CA 0.563 45.711 45.100 0.081 0.000 0.650 343 G HN 0.697 nan 8.290 nan 0.000 0.527 344 D N 0.737 121.145 120.400 0.014 0.000 2.149 344 D HA -0.061 4.577 4.640 -0.004 0.000 0.198 344 D C 2.274 178.571 176.300 -0.005 0.000 0.990 344 D CA 1.828 55.827 54.000 -0.002 0.000 0.839 344 D CB -1.200 39.603 40.800 0.005 0.000 0.948 344 D HN 0.735 nan 8.370 nan 0.000 0.460 345 G N 0.875 109.680 108.800 0.008 0.000 2.432 345 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.219 345 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.219 345 G C 1.950 176.848 174.900 -0.004 0.000 1.135 345 G CA 0.541 45.645 45.100 0.006 0.000 0.767 345 G HN 0.309 nan 8.290 nan 0.000 0.550 346 L N 0.370 121.587 121.223 -0.010 0.000 2.141 346 L HA -0.026 4.312 4.340 -0.004 0.000 0.209 346 L C 2.397 179.233 176.870 -0.056 0.000 1.094 346 L CA 0.872 55.690 54.840 -0.036 0.000 0.763 346 L CB -0.259 41.752 42.059 -0.080 0.000 0.908 346 L HN 0.097 nan 8.230 nan 0.000 0.437 347 D N -0.326 120.039 120.400 -0.059 0.000 2.117 347 D HA -0.145 4.493 4.640 -0.004 0.000 0.198 347 D C 2.340 178.616 176.300 -0.040 0.000 0.982 347 D CA 1.065 55.031 54.000 -0.058 0.000 0.828 347 D CB -0.239 40.529 40.800 -0.053 0.000 0.967 347 D HN 0.085 nan 8.370 nan 0.000 0.464 348 V N 1.671 121.569 119.914 -0.027 0.000 2.287 348 V HA -0.275 3.843 4.120 -0.004 0.000 0.248 348 V C 2.581 178.661 176.094 -0.023 0.000 1.053 348 V CA 1.971 64.260 62.300 -0.019 0.000 1.027 348 V CB -0.909 30.909 31.823 -0.008 0.000 0.646 348 V HN 0.193 nan 8.190 nan 0.000 0.447 349 A N -0.660 122.146 122.820 -0.025 0.000 1.877 349 A HA -0.262 4.056 4.320 -0.004 0.000 0.216 349 A C 2.220 179.781 177.584 -0.038 0.000 1.186 349 A CA 1.996 54.016 52.037 -0.029 0.000 0.620 349 A CB -0.537 18.447 19.000 -0.027 0.000 0.822 349 A HN 0.611 nan 8.150 nan 0.000 0.443 350 E N -0.277 119.897 120.200 -0.044 0.000 2.110 350 E HA -0.184 4.163 4.350 -0.004 0.000 0.193 350 E C 1.748 178.322 176.600 -0.043 0.000 0.988 350 E CA 1.091 57.463 56.400 -0.047 0.000 0.804 350 E CB -0.210 29.456 29.700 -0.057 0.000 0.745 350 E HN 0.545 nan 8.360 nan 0.000 0.458 351 N N 0.801 119.477 118.700 -0.041 0.000 2.149 351 N HA -0.139 4.599 4.740 -0.004 0.000 0.188 351 N C 1.483 176.971 175.510 -0.037 0.000 1.019 351 N CA 1.205 54.232 53.050 -0.038 0.000 0.857 351 N CB -0.282 38.183 38.487 -0.036 0.000 0.997 351 N HN 0.111 nan 8.380 nan 0.000 0.426 352 A N -0.536 122.263 122.820 -0.035 0.000 2.209 352 A HA 0.356 4.674 4.320 -0.004 0.000 0.212 352 A C 1.626 179.186 177.584 -0.039 0.000 1.158 352 A CA 1.236 53.252 52.037 -0.035 0.000 0.742 352 A CB -0.310 18.671 19.000 -0.032 0.000 0.790 352 A HN 0.380 nan 8.150 nan 0.000 0.472 353 G N -2.218 106.558 108.800 -0.040 0.000 2.231 353 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.206 353 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.206 353 G C 0.755 175.629 174.900 -0.044 0.000 0.996 353 G CA 0.037 45.113 45.100 -0.041 0.000 0.645 353 G HN 1.423 nan 8.290 nan 0.000 0.498 354 G N 0.888 109.660 108.800 -0.047 0.000 2.340 354 G HA2 0.609 4.567 3.960 -0.004 0.000 0.245 354 G HA3 0.609 4.567 3.960 -0.004 0.000 0.245 354 G C 0.545 175.419 174.900 -0.043 0.000 1.294 354 G CA 1.073 46.144 45.100 -0.049 0.000 0.896 354 G HN 1.534 nan 8.290 nan 0.000 0.522 355 A N 2.278 125.074 122.820 -0.040 0.000 2.322 355 A HA 0.706 5.024 4.320 -0.004 0.000 0.269 355 A C 0.220 177.786 177.584 -0.031 0.000 1.094 355 A CA -0.474 51.543 52.037 -0.034 0.000 0.807 355 A CB 0.633 19.616 19.000 -0.028 0.000 1.047 355 A HN 0.673 nan 8.150 nan 0.000 0.487 356 L N 1.053 122.260 121.223 -0.028 0.000 2.334 356 L HA 0.625 4.963 4.340 -0.004 0.000 0.272 356 L C 0.175 177.043 176.870 -0.003 0.000 1.020 356 L CA -0.705 54.124 54.840 -0.019 0.000 0.812 356 L CB 1.875 43.914 42.059 -0.033 0.000 1.264 356 L HN 0.975 nan 8.230 nan 0.000 0.439 357 K N -0.576 119.835 120.400 0.019 0.000 2.512 357 K HA 0.448 4.766 4.320 -0.004 0.000 0.263 357 K C -0.906 175.748 176.600 0.090 0.000 0.966 357 K CA -0.790 55.522 56.287 0.041 0.000 0.851 357 K CB 1.995 34.516 32.500 0.035 0.000 1.395 357 K HN 0.398 nan 8.250 nan 0.000 0.440 358 D N 0.684 121.166 120.400 0.137 0.000 2.983 358 D HA -0.173 4.464 4.640 -0.004 0.000 0.225 358 D C 0.854 177.271 176.300 0.195 0.000 1.174 358 D CA 0.982 55.148 54.000 0.277 0.000 0.831 358 D CB -0.584 40.426 40.800 0.351 0.000 1.104 358 D HN 0.615 nan 8.370 nan 0.000 0.421 359 M N -0.187 119.466 119.600 0.088 0.000 2.202 359 M HA -0.185 4.293 4.480 -0.004 0.000 0.262 359 M C 2.337 178.675 176.300 0.062 0.000 1.063 359 M CA 1.595 56.967 55.300 0.119 0.000 1.097 359 M CB -0.702 31.917 32.600 0.032 0.000 1.382 359 M HN 0.374 nan 8.290 nan 0.000 0.413 360 Q N 0.148 119.850 119.800 -0.162 0.000 2.437 360 Q HA -0.155 4.183 4.340 -0.004 0.000 0.210 360 Q C -0.524 175.281 176.000 -0.325 0.000 0.972 360 Q CA 0.991 56.621 55.803 -0.289 0.000 0.903 360 Q CB -0.658 27.817 28.738 -0.439 0.000 0.967 360 Q HN 0.427 nan 8.270 nan 0.000 0.486 361 Y N 1.155 121.487 120.300 0.052 0.000 2.535 361 Y HA 0.454 5.003 4.550 -0.002 0.000 0.349 361 Y C -0.037 175.874 175.900 0.018 0.000 0.992 361 Y CA -0.733 57.386 58.100 0.031 0.000 1.248 361 Y CB 0.469 38.950 38.460 0.035 0.000 1.124 361 Y HN -0.036 nan 8.280 nan 0.000 0.520 362 I N 2.820 123.449 120.570 0.099 0.000 2.404 362 I HA 0.276 4.444 4.170 -0.004 0.000 0.293 362 I C -0.300 175.835 176.117 0.031 0.000 0.992 362 I CA -0.960 60.344 61.300 0.007 0.000 1.149 362 I CB 1.892 39.847 38.000 -0.075 0.000 1.315 362 I HN 0.451 nan 8.210 nan 0.000 0.446 363 Q N 4.869 124.700 119.800 0.052 0.000 2.256 363 Q HA 0.653 4.991 4.340 -0.004 0.000 0.254 363 Q C -0.859 175.198 176.000 0.094 0.000 0.916 363 Q CA -0.669 55.180 55.803 0.077 0.000 0.932 363 Q CB 1.566 30.373 28.738 0.115 0.000 1.207 363 Q HN 0.784 nan 8.270 nan 0.000 0.426 364 A N 4.452 127.312 122.820 0.067 0.000 2.260 364 A HA 0.232 4.550 4.320 -0.004 0.000 0.314 364 A C -0.935 176.704 177.584 0.092 0.000 1.257 364 A CA -0.580 51.520 52.037 0.105 0.000 0.871 364 A CB 0.527 19.579 19.000 0.087 0.000 1.166 364 A HN 0.874 nan 8.150 nan 0.000 0.522 365 H N 5.093 124.165 119.070 0.003 0.000 2.764 365 H HA 0.152 4.706 4.556 -0.004 0.000 0.341 365 H C -1.717 173.564 175.328 -0.078 0.000 1.072 365 H CA -1.251 54.696 56.048 -0.168 0.000 1.444 365 H CB 1.597 31.073 29.762 -0.476 0.000 1.458 365 H HN 0.404 nan 8.280 nan 0.000 0.572 366 P HA -0.053 nan 4.420 nan 0.000 0.222 366 P C 0.358 177.712 177.300 0.090 0.000 1.153 366 P CA 0.851 63.952 63.100 0.002 0.000 0.798 366 P CB 0.276 31.921 31.700 -0.092 0.000 0.796 367 T N -2.228 112.487 114.554 0.269 0.000 3.390 367 T HA 0.478 4.826 4.350 -0.004 0.000 0.351 367 T C -0.280 174.400 174.700 -0.033 0.000 1.759 367 T CA -0.813 61.349 62.100 0.103 0.000 1.561 367 T CB -0.654 68.252 68.868 0.063 0.000 1.011 367 T HN -0.180 nan 8.240 nan 0.000 0.689 368 L N 2.538 123.722 121.223 -0.066 0.000 2.371 368 L HA 0.573 4.911 4.340 -0.004 0.000 0.272 368 L C 0.603 177.391 176.870 -0.137 0.000 1.124 368 L CA 0.016 54.772 54.840 -0.140 0.000 0.816 368 L CB 1.320 43.319 42.059 -0.099 0.000 1.129 368 L HN 0.609 nan 8.230 nan 0.000 0.448 369 S N 3.029 118.645 115.700 -0.141 0.000 2.510 369 S HA 0.146 4.614 4.470 -0.004 0.000 0.279 369 S C 1.154 175.687 174.600 -0.112 0.000 1.284 369 S CA -0.628 57.498 58.200 -0.124 0.000 1.059 369 S CB 0.971 64.118 63.200 -0.089 0.000 0.901 369 S HN 0.541 nan 8.310 nan 0.000 0.491 370 V N 6.223 126.061 119.914 -0.127 0.000 2.358 370 V HA -0.102 4.016 4.120 -0.004 0.000 0.246 370 V C 2.614 178.654 176.094 -0.091 0.000 1.047 370 V CA 2.083 64.308 62.300 -0.125 0.000 1.035 370 V CB -0.707 31.025 31.823 -0.151 0.000 0.658 370 V HN 0.952 nan 8.190 nan 0.000 0.452 371 K N 0.029 120.389 120.400 -0.067 0.000 2.057 371 K HA -0.097 4.221 4.320 -0.004 0.000 0.206 371 K C 2.006 178.576 176.600 -0.050 0.000 1.050 371 K CA 1.501 57.761 56.287 -0.045 0.000 0.935 371 K CB -0.334 32.158 32.500 -0.014 0.000 0.715 371 K HN 0.509 nan 8.250 nan 0.000 0.439 372 G N -0.821 107.955 108.800 -0.040 0.000 2.662 372 G HA2 0.080 4.037 3.960 -0.004 0.000 0.212 372 G HA3 0.080 4.037 3.960 -0.004 0.000 0.212 372 G C 0.811 175.665 174.900 -0.076 0.000 1.141 372 G CA 0.424 45.505 45.100 -0.032 0.000 0.797 372 G HN 0.477 nan 8.290 nan 0.000 0.531 373 G N -0.781 107.965 108.800 -0.089 0.000 2.198 373 G HA2 -0.031 3.927 3.960 -0.004 0.000 0.260 373 G HA3 -0.031 3.927 3.960 -0.004 0.000 0.260 373 G C 0.262 175.089 174.900 -0.122 0.000 1.025 373 G CA 0.821 45.855 45.100 -0.111 0.000 0.769 373 G HN 1.587 nan 8.290 nan 0.000 0.507 374 V N -3.523 116.332 119.914 -0.098 0.000 3.001 374 V HA 0.852 4.970 4.120 -0.004 0.000 0.314 374 V C 0.706 176.741 176.094 -0.098 0.000 1.099 374 V CA -1.175 61.073 62.300 -0.087 0.000 0.989 374 V CB 2.015 33.818 31.823 -0.033 0.000 1.040 374 V HN 0.499 nan 8.190 nan 0.000 0.434 375 M N 2.761 122.288 119.600 -0.121 0.000 2.239 375 M HA 0.421 4.899 4.480 -0.004 0.000 0.348 375 M C -1.001 175.189 176.300 -0.185 0.000 1.239 375 M CA 0.157 55.297 55.300 -0.266 0.000 1.114 375 M CB 0.982 33.385 32.600 -0.330 0.000 1.641 375 M HN 0.706 nan 8.290 nan 0.000 0.453 376 V N 4.584 124.304 119.914 -0.323 0.000 2.398 376 V HA 0.221 4.339 4.120 -0.004 0.000 0.286 376 V C 0.414 176.366 176.094 -0.235 0.000 1.026 376 V CA -0.656 61.352 62.300 -0.487 0.000 0.868 376 V CB 1.538 33.001 31.823 -0.599 0.000 0.982 376 V HN 0.943 nan 8.190 nan 0.000 0.443 377 T N 2.393 116.923 114.554 -0.039 0.000 2.926 377 T HA 0.018 4.366 4.350 -0.004 0.000 0.307 377 T C 1.222 175.959 174.700 0.062 0.000 1.059 377 T CA 0.352 62.496 62.100 0.074 0.000 1.122 377 T CB 0.671 69.619 68.868 0.133 0.000 0.972 377 T HN 0.956 nan 8.240 nan 0.000 0.545 378 E N 2.629 122.900 120.200 0.118 0.000 2.204 378 E HA -0.109 4.239 4.350 -0.004 0.000 0.195 378 E C 2.138 178.733 176.600 -0.008 0.000 0.990 378 E CA 1.005 57.418 56.400 0.021 0.000 0.821 378 E CB -0.374 29.312 29.700 -0.023 0.000 0.750 378 E HN 0.813 nan 8.360 nan 0.000 0.477 379 A N 0.469 123.296 122.820 0.012 0.000 1.986 379 A HA -0.175 4.142 4.320 -0.004 0.000 0.220 379 A C 2.331 179.886 177.584 -0.047 0.000 1.171 379 A CA 1.451 53.483 52.037 -0.008 0.000 0.640 379 A CB -0.634 18.371 19.000 0.009 0.000 0.811 379 A HN 0.238 nan 8.150 nan 0.000 0.451 380 V N -0.196 119.676 119.914 -0.070 0.000 2.287 380 V HA -0.304 3.814 4.120 -0.004 0.000 0.248 380 V C 2.664 178.686 176.094 -0.121 0.000 1.053 380 V CA 2.423 64.624 62.300 -0.164 0.000 1.027 380 V CB -0.762 30.929 31.823 -0.219 0.000 0.646 380 V HN 0.574 nan 8.190 nan 0.000 0.447 381 R N 0.037 120.494 120.500 -0.072 0.000 2.075 381 R HA -0.064 4.274 4.340 -0.004 0.000 0.232 381 R C 2.516 178.794 176.300 -0.036 0.000 1.126 381 R CA 1.353 57.422 56.100 -0.053 0.000 0.963 381 R CB -0.920 29.342 30.300 -0.063 0.000 0.858 381 R HN 0.582 nan 8.270 nan 0.000 0.435 382 G N 1.112 109.891 108.800 -0.034 0.000 2.469 382 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.220 382 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.220 382 G C 1.099 175.991 174.900 -0.013 0.000 1.136 382 G CA 0.955 46.043 45.100 -0.019 0.000 0.759 382 G HN 0.264 nan 8.290 nan 0.000 0.562 383 N N 0.065 118.747 118.700 -0.030 0.000 2.461 383 N HA 0.269 5.006 4.740 -0.004 0.000 0.188 383 N C 1.474 176.985 175.510 0.001 0.000 1.134 383 N CA 1.021 54.054 53.050 -0.027 0.000 0.878 383 N CB 0.456 38.905 38.487 -0.064 0.000 0.972 383 N HN 0.442 nan 8.380 nan 0.000 0.456 384 G N -1.823 106.987 108.800 0.016 0.000 2.318 384 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.172 384 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.172 384 G C 0.236 175.181 174.900 0.074 0.000 1.002 384 G CA -0.140 45.007 45.100 0.079 0.000 0.697 384 G HN 0.483 nan 8.290 nan 0.000 0.483 385 A N 0.544 123.384 122.820 0.033 0.000 2.448 385 A HA 0.695 5.013 4.320 -0.004 0.000 0.239 385 A C 0.761 178.308 177.584 -0.062 0.000 1.080 385 A CA 0.627 52.711 52.037 0.077 0.000 0.779 385 A CB 0.000 19.063 19.000 0.104 0.000 1.026 385 A HN 1.558 nan 8.150 nan 0.000 0.499 386 I N -1.865 118.635 120.570 -0.118 0.000 3.100 386 I HA 0.739 4.907 4.170 -0.004 0.000 0.312 386 I C -0.862 175.165 176.117 -0.149 0.000 1.063 386 I CA -1.122 60.011 61.300 -0.278 0.000 1.031 386 I CB 1.541 39.235 38.000 -0.510 0.000 1.243 386 I HN 0.448 nan 8.210 nan 0.000 0.483 387 L N 3.410 124.489 121.223 -0.240 0.000 2.307 387 L HA 0.687 5.025 4.340 -0.004 0.000 0.284 387 L C -0.319 176.507 176.870 -0.072 0.000 1.023 387 L CA -0.909 53.840 54.840 -0.151 0.000 0.810 387 L CB 1.841 43.713 42.059 -0.311 0.000 1.231 387 L HN 0.599 nan 8.230 nan 0.000 0.423 388 V N -0.426 119.603 119.914 0.192 0.000 2.960 388 V HA 0.677 4.795 4.120 -0.004 0.000 0.315 388 V C -0.529 175.826 176.094 0.436 0.000 1.087 388 V CA -0.841 61.625 62.300 0.276 0.000 0.982 388 V CB 1.847 33.747 31.823 0.128 0.000 1.039 388 V HN 0.842 nan 8.190 nan 0.000 0.437 389 N N 2.135 121.022 118.700 0.313 0.000 2.514 389 N HA 0.402 5.140 4.740 -0.004 0.000 0.299 389 N C 0.713 176.297 175.510 0.123 0.000 1.292 389 N CA -0.621 52.477 53.050 0.079 0.000 0.963 389 N CB 0.257 38.648 38.487 -0.159 0.000 1.124 389 N HN 0.635 nan 8.380 nan 0.000 0.580 390 R N -0.957 119.586 120.500 0.071 0.000 2.148 390 R HA -0.031 4.307 4.340 -0.004 0.000 0.227 390 R C 0.734 177.035 176.300 0.002 0.000 1.103 390 R CA 1.146 57.281 56.100 0.058 0.000 0.983 390 R CB -0.151 30.175 30.300 0.044 0.000 0.874 390 R HN 0.599 nan 8.270 nan 0.000 0.451 391 E N -0.906 119.297 120.200 0.005 0.000 2.478 391 E HA 0.036 4.384 4.350 -0.004 0.000 0.198 391 E C 0.907 177.514 176.600 0.011 0.000 1.046 391 E CA 0.753 57.157 56.400 0.005 0.000 0.870 391 E CB 0.257 29.966 29.700 0.014 0.000 0.818 391 E HN 0.472 nan 8.360 nan 0.000 0.527 392 G N 0.563 109.372 108.800 0.015 0.000 2.143 392 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.248 392 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.248 392 G C 0.019 174.948 174.900 0.049 0.000 0.991 392 G CA 0.322 45.424 45.100 0.004 0.000 0.689 392 G HN 0.211 nan 8.290 nan 0.000 0.522 393 K N -0.232 120.230 120.400 0.104 0.000 2.267 393 K HA 0.552 4.870 4.320 -0.004 0.000 0.246 393 K C 0.665 177.394 176.600 0.215 0.000 0.954 393 K CA -1.031 55.344 56.287 0.148 0.000 0.824 393 K CB 1.806 34.400 32.500 0.157 0.000 1.167 393 K HN 0.170 nan 8.250 nan 0.000 0.431 394 R N 0.801 121.405 120.500 0.172 0.000 2.774 394 R HA 0.110 4.448 4.340 -0.004 0.000 0.269 394 R C 0.411 176.661 176.300 -0.082 0.000 1.068 394 R CA 0.460 56.554 56.100 -0.009 0.000 1.180 394 R CB 0.182 30.532 30.300 0.082 0.000 1.077 394 R HN 0.690 nan 8.270 nan 0.000 0.513 395 F N -2.193 117.346 119.950 -0.684 0.000 3.087 395 F HA 0.406 4.931 4.527 -0.003 0.000 0.371 395 F C -0.664 174.432 175.800 -1.173 0.000 1.144 395 F CA -0.631 56.903 58.000 -0.777 0.000 1.030 395 F CB 0.509 39.350 39.000 -0.265 0.000 1.366 395 F HN 0.221 nan 8.300 nan 0.000 0.522 396 V N 1.280 120.152 119.914 -1.736 0.000 3.236 396 V HA 0.394 4.512 4.120 -0.004 0.000 0.287 396 V C -1.521 174.207 176.094 -0.610 0.000 1.491 396 V CA -0.927 60.835 62.300 -0.896 0.000 1.037 396 V CB 1.946 33.431 31.823 -0.564 0.000 1.160 396 V HN 0.264 nan 8.190 nan 0.000 0.453 397 N N 2.829 121.406 118.700 -0.205 0.000 2.416 397 N HA 0.152 4.890 4.740 -0.004 0.000 0.265 397 N C 0.630 176.050 175.510 -0.150 0.000 1.195 397 N CA 0.546 53.555 53.050 -0.068 0.000 0.943 397 N CB 1.360 39.860 38.487 0.021 0.000 1.115 397 N HN 0.709 nan 8.380 nan 0.000 0.481 398 E N 2.543 122.641 120.200 -0.169 0.000 2.418 398 E HA -0.052 4.296 4.350 -0.004 0.000 0.197 398 E C 0.896 177.430 176.600 -0.110 0.000 1.026 398 E CA 0.815 57.108 56.400 -0.178 0.000 0.862 398 E CB -0.126 29.461 29.700 -0.188 0.000 0.799 398 E HN 0.827 nan 8.360 nan 0.000 0.518 399 I N -2.699 117.830 120.570 -0.068 0.000 3.816 399 I HA 0.291 4.459 4.170 -0.004 0.000 0.334 399 I C 0.605 176.696 176.117 -0.044 0.000 1.551 399 I CA -0.386 60.885 61.300 -0.050 0.000 1.153 399 I CB 0.427 38.413 38.000 -0.024 0.000 1.197 399 I HN -0.202 nan 8.210 nan 0.000 0.439 400 T N 1.818 116.340 114.554 -0.054 0.000 2.729 400 T HA 0.263 4.611 4.350 -0.004 0.000 0.298 400 T C 0.852 175.517 174.700 -0.059 0.000 1.013 400 T CA 0.392 62.465 62.100 -0.043 0.000 0.957 400 T CB 0.790 69.636 68.868 -0.036 0.000 1.130 400 T HN 0.566 nan 8.240 nan 0.000 0.526 401 T N 0.352 114.875 114.554 -0.053 0.000 2.802 401 T HA 0.451 4.799 4.350 -0.004 0.000 0.305 401 T C 1.613 176.264 174.700 -0.082 0.000 1.053 401 T CA -0.300 61.761 62.100 -0.066 0.000 1.058 401 T CB 0.291 69.127 68.868 -0.052 0.000 0.988 401 T HN 0.691 nan 8.240 nan 0.000 0.539 402 A N 1.754 124.511 122.820 -0.105 0.000 1.908 402 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 402 A C 2.072 179.612 177.584 -0.072 0.000 1.181 402 A CA 1.904 53.861 52.037 -0.133 0.000 0.627 402 A CB -1.113 17.791 19.000 -0.159 0.000 0.818 402 A HN 1.007 nan 8.150 nan 0.000 0.445 403 D N 0.272 120.647 120.400 -0.042 0.000 2.104 403 D HA -0.218 4.420 4.640 -0.004 0.000 0.194 403 D C 1.666 177.963 176.300 -0.004 0.000 0.994 403 D CA 1.911 55.904 54.000 -0.012 0.000 0.830 403 D CB -0.662 40.137 40.800 -0.001 0.000 0.959 403 D HN 0.526 nan 8.370 nan 0.000 0.452 404 K N 0.375 120.769 120.400 -0.011 0.000 2.097 404 K HA 0.112 4.430 4.320 -0.004 0.000 0.205 404 K C 2.350 178.951 176.600 0.002 0.000 1.050 404 K CA 1.084 57.371 56.287 0.000 0.000 0.938 404 K CB -0.160 32.336 32.500 -0.007 0.000 0.718 404 K HN 0.205 nan 8.250 nan 0.000 0.442 405 A N 1.108 123.913 122.820 -0.025 0.000 1.898 405 A HA -0.132 4.186 4.320 -0.004 0.000 0.216 405 A C 2.231 179.828 177.584 0.021 0.000 1.181 405 A CA 1.684 53.706 52.037 -0.024 0.000 0.620 405 A CB -0.490 18.462 19.000 -0.079 0.000 0.819 405 A HN 0.142 nan 8.150 nan 0.000 0.442 406 S N -0.136 115.569 115.700 0.009 0.000 2.356 406 S HA -0.064 4.404 4.470 -0.004 0.000 0.223 406 S C 2.343 176.982 174.600 0.065 0.000 1.032 406 S CA 1.271 59.498 58.200 0.046 0.000 1.005 406 S CB -0.492 62.742 63.200 0.057 0.000 0.867 406 S HN 0.796 nan 8.310 nan 0.000 0.449 407 A N 1.621 124.472 122.820 0.052 0.000 1.902 407 A HA 0.069 4.387 4.320 -0.004 0.000 0.217 407 A C 2.368 179.986 177.584 0.055 0.000 1.181 407 A CA 1.796 53.864 52.037 0.052 0.000 0.623 407 A CB -1.183 17.842 19.000 0.041 0.000 0.818 407 A HN 0.519 nan 8.150 nan 0.000 0.443 408 A N 0.015 122.886 122.820 0.086 0.000 1.892 408 A HA -0.159 4.159 4.320 -0.004 0.000 0.218 408 A C 2.138 179.788 177.584 0.109 0.000 1.188 408 A CA 1.735 53.865 52.037 0.155 0.000 0.631 408 A CB -0.650 18.491 19.000 0.235 0.000 0.822 408 A HN 0.522 nan 8.150 nan 0.000 0.447 409 I N -0.592 120.054 120.570 0.128 0.000 2.252 409 I HA -0.216 3.952 4.170 -0.004 0.000 0.245 409 I C 2.243 178.287 176.117 -0.122 0.000 1.102 409 I CA 0.969 62.249 61.300 -0.034 0.000 1.385 409 I CB -0.284 37.746 38.000 0.050 0.000 1.064 409 I HN 0.274 nan 8.210 nan 0.000 0.414 410 L N 0.558 121.759 121.223 -0.036 0.000 2.201 410 L HA -0.125 4.213 4.340 -0.004 0.000 0.212 410 L C 2.542 179.377 176.870 -0.059 0.000 1.105 410 L CA 0.844 55.664 54.840 -0.033 0.000 0.775 410 L CB -0.535 41.556 42.059 0.054 0.000 0.913 410 L HN 0.216 nan 8.230 nan 0.000 0.440 411 A N -1.285 121.495 122.820 -0.066 0.000 2.235 411 A HA -0.007 4.311 4.320 -0.004 0.000 0.208 411 A C 0.970 178.468 177.584 -0.144 0.000 1.172 411 A CA 0.388 52.380 52.037 -0.074 0.000 0.786 411 A CB -0.166 18.813 19.000 -0.035 0.000 0.804 411 A HN 0.265 nan 8.150 nan 0.000 0.479 412 Q N -0.079 119.576 119.800 -0.242 0.000 2.221 412 Q HA 0.272 4.610 4.340 -0.004 0.000 0.242 412 Q C -0.316 175.569 176.000 -0.191 0.000 0.940 412 Q CA -0.152 55.465 55.803 -0.310 0.000 0.896 412 Q CB 0.161 28.550 28.738 -0.583 0.000 1.226 412 Q HN 0.218 nan 8.270 nan 0.000 0.463 413 T N 1.158 115.619 114.554 -0.155 0.000 2.831 413 T HA 0.239 4.587 4.350 -0.004 0.000 0.291 413 T C 1.083 175.726 174.700 -0.095 0.000 0.981 413 T CA 1.207 63.248 62.100 -0.097 0.000 1.174 413 T CB -0.192 68.635 68.868 -0.069 0.000 0.929 413 T HN 0.803 nan 8.240 nan 0.000 0.532 414 G N 3.584 112.335 108.800 -0.082 0.000 2.179 414 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.260 414 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.260 414 G C 0.438 175.270 174.900 -0.113 0.000 0.977 414 G CA 0.218 45.268 45.100 -0.083 0.000 0.641 414 G HN 0.834 nan 8.290 nan 0.000 0.533 415 K N -1.268 119.055 120.400 -0.128 0.000 3.069 415 K HA -0.190 4.128 4.320 -0.004 0.000 0.267 415 K C 0.537 177.035 176.600 -0.170 0.000 1.082 415 K CA 1.166 57.369 56.287 -0.140 0.000 0.782 415 K CB -1.927 30.499 32.500 -0.124 0.000 1.230 415 K HN 1.850 nan 8.250 nan 0.000 0.488 416 S N -2.062 113.522 115.700 -0.194 0.000 2.625 416 S HA 0.905 5.373 4.470 -0.004 0.000 0.271 416 S C -0.929 173.517 174.600 -0.257 0.000 1.161 416 S CA -0.536 57.529 58.200 -0.226 0.000 0.820 416 S CB 2.670 65.713 63.200 -0.262 0.000 1.137 416 S HN 0.505 nan 8.310 nan 0.000 0.470 417 A N 0.070 122.720 122.820 -0.283 0.000 2.533 417 A HA 0.858 5.175 4.320 -0.004 0.000 0.293 417 A C -2.315 175.070 177.584 -0.332 0.000 1.228 417 A CA -0.841 51.093 52.037 -0.171 0.000 0.689 417 A CB 0.654 19.699 19.000 0.076 0.000 1.303 417 A HN 0.902 nan 8.150 nan 0.000 0.444 418 Y N -0.400 119.941 120.300 0.068 0.000 2.391 418 Y HA 0.547 5.095 4.550 -0.003 0.000 0.341 418 Y C -0.170 175.758 175.900 0.047 0.000 0.965 418 Y CA -0.414 57.706 58.100 0.034 0.000 1.067 418 Y CB 1.891 40.356 38.460 0.008 0.000 1.199 418 Y HN 0.560 nan 8.280 nan 0.000 0.450 419 L N 4.997 126.320 121.223 0.165 0.000 2.367 419 L HA 0.297 4.635 4.340 -0.004 0.000 0.275 419 L C -0.622 176.357 176.870 0.182 0.000 1.129 419 L CA -0.091 54.852 54.840 0.171 0.000 0.839 419 L CB 0.338 42.522 42.059 0.209 0.000 1.133 419 L HN 0.467 nan 8.230 nan 0.000 0.453 420 I N 4.598 125.261 120.570 0.154 0.000 2.447 420 I HA 0.453 4.621 4.170 -0.004 0.000 0.287 420 I C -0.349 175.876 176.117 0.179 0.000 1.023 420 I CA -0.297 61.035 61.300 0.053 0.000 1.083 420 I CB 1.347 39.360 38.000 0.022 0.000 1.245 420 I HN 0.450 nan 8.210 nan 0.000 0.434 421 F N 4.129 124.198 119.950 0.198 0.000 2.754 421 F HA 0.758 5.282 4.527 -0.004 0.000 0.320 421 F C -0.598 175.399 175.800 0.329 0.000 1.156 421 F CA -0.978 57.140 58.000 0.197 0.000 0.950 421 F CB 0.883 39.945 39.000 0.104 0.000 1.388 421 F HN 0.399 nan 8.300 nan 0.000 0.485 422 D N -1.108 119.589 120.400 0.494 0.000 2.668 422 D HA 0.233 4.871 4.640 -0.004 0.000 0.249 422 D C -0.171 176.394 176.300 0.440 0.000 1.150 422 D CA -0.240 53.947 54.000 0.312 0.000 1.090 422 D CB 0.193 41.039 40.800 0.076 0.000 1.244 422 D HN 0.510 nan 8.370 nan 0.000 0.636 423 D N -0.723 119.831 120.400 0.257 0.000 2.249 423 D HA -0.087 4.551 4.640 -0.004 0.000 0.205 423 D C 2.035 178.410 176.300 0.126 0.000 0.962 423 D CA 1.207 55.342 54.000 0.226 0.000 0.860 423 D CB 0.134 41.023 40.800 0.149 0.000 0.955 423 D HN 0.441 nan 8.370 nan 0.000 0.505 424 S N 0.299 116.061 115.700 0.102 0.000 2.356 424 S HA -0.126 4.342 4.470 -0.004 0.000 0.223 424 S C 2.265 176.903 174.600 0.064 0.000 1.032 424 S CA 0.975 59.217 58.200 0.070 0.000 1.005 424 S CB -0.748 62.492 63.200 0.066 0.000 0.867 424 S HN 0.041 nan 8.310 nan 0.000 0.449 425 V N 2.781 122.757 119.914 0.103 0.000 2.295 425 V HA -0.156 3.962 4.120 -0.004 0.000 0.246 425 V C 2.947 178.998 176.094 -0.071 0.000 1.049 425 V CA 2.185 64.503 62.300 0.030 0.000 1.024 425 V CB -0.975 30.887 31.823 0.064 0.000 0.648 425 V HN 0.545 nan 8.190 nan 0.000 0.447 426 R N 0.298 120.778 120.500 -0.033 0.000 2.112 426 R HA -0.228 4.110 4.340 -0.004 0.000 0.242 426 R C 2.404 178.657 176.300 -0.078 0.000 1.137 426 R CA 1.911 57.938 56.100 -0.122 0.000 0.944 426 R CB -0.261 29.999 30.300 -0.068 0.000 0.857 426 R HN 0.367 nan 8.270 nan 0.000 0.435 427 K N 0.303 120.691 120.400 -0.020 0.000 2.209 427 K HA -0.089 4.228 4.320 -0.004 0.000 0.204 427 K C 2.035 178.619 176.600 -0.027 0.000 1.048 427 K CA 1.550 57.828 56.287 -0.014 0.000 0.940 427 K CB -0.070 32.436 32.500 0.010 0.000 0.729 427 K HN 0.374 nan 8.250 nan 0.000 0.451 428 S N 0.215 115.895 115.700 -0.033 0.000 2.489 428 S HA -0.050 4.417 4.470 -0.004 0.000 0.228 428 S C 0.748 175.316 174.600 -0.052 0.000 0.995 428 S CA 0.094 58.274 58.200 -0.034 0.000 0.934 428 S CB 0.041 63.225 63.200 -0.027 0.000 0.771 428 S HN 0.151 nan 8.310 nan 0.000 0.522 429 L N 2.034 123.211 121.223 -0.076 0.000 2.485 429 L HA 0.462 4.800 4.340 -0.004 0.000 0.260 429 L C 0.991 177.805 176.870 -0.092 0.000 0.998 429 L CA 0.114 54.904 54.840 -0.083 0.000 0.883 429 L CB 1.271 43.266 42.059 -0.106 0.000 1.196 429 L HN 0.193 nan 8.230 nan 0.000 0.443 430 S N 1.973 117.627 115.700 -0.076 0.000 2.419 430 S HA -0.203 4.265 4.470 -0.004 0.000 0.233 430 S C 1.827 176.361 174.600 -0.109 0.000 1.016 430 S CA 1.239 59.392 58.200 -0.079 0.000 0.974 430 S CB -0.253 62.910 63.200 -0.063 0.000 0.786 430 S HN 0.633 nan 8.310 nan 0.000 0.492 431 K N 1.930 122.259 120.400 -0.118 0.000 2.160 431 K HA -0.010 4.308 4.320 -0.004 0.000 0.206 431 K C 1.690 178.115 176.600 -0.291 0.000 1.047 431 K CA 1.626 57.797 56.287 -0.193 0.000 0.930 431 K CB -0.951 31.479 32.500 -0.116 0.000 0.720 431 K HN 0.599 nan 8.250 nan 0.000 0.450 432 I N 0.960 121.447 120.570 -0.139 0.000 2.335 432 I HA -0.299 3.869 4.170 -0.004 0.000 0.251 432 I C 1.461 177.529 176.117 -0.082 0.000 1.129 432 I CA 1.439 62.715 61.300 -0.040 0.000 1.402 432 I CB -0.417 37.468 38.000 -0.192 0.000 1.069 432 I HN 0.236 nan 8.210 nan 0.000 0.424 433 D N 1.095 121.424 120.400 -0.119 0.000 2.182 433 D HA -0.169 4.469 4.640 -0.004 0.000 0.201 433 D C 2.103 178.335 176.300 -0.114 0.000 0.986 433 D CA 1.030 54.980 54.000 -0.083 0.000 0.847 433 D CB -0.219 40.546 40.800 -0.059 0.000 0.942 433 D HN 0.295 nan 8.370 nan 0.000 0.467 434 K N 0.451 120.704 120.400 -0.244 0.000 2.057 434 K HA -0.132 4.186 4.320 -0.004 0.000 0.207 434 K C 2.269 178.718 176.600 -0.251 0.000 1.049 434 K CA 0.823 56.941 56.287 -0.281 0.000 0.931 434 K CB -0.838 31.410 32.500 -0.419 0.000 0.714 434 K HN 0.429 nan 8.250 nan 0.000 0.440 435 Y N 0.955 121.259 120.300 0.006 0.000 2.242 435 Y HA -0.047 4.501 4.550 -0.003 0.000 0.291 435 Y C 2.354 178.275 175.900 0.035 0.000 1.137 435 Y CA 0.450 58.566 58.100 0.028 0.000 1.181 435 Y CB -0.443 38.042 38.460 0.040 0.000 0.989 435 Y HN -0.087 nan 8.280 nan 0.000 0.527 436 I N -0.267 120.386 120.570 0.139 0.000 2.179 436 I HA -0.229 3.938 4.170 -0.004 0.000 0.242 436 I C 2.643 178.757 176.117 -0.005 0.000 1.088 436 I CA 1.538 62.894 61.300 0.093 0.000 1.357 436 I CB -0.837 37.210 38.000 0.078 0.000 1.051 436 I HN 0.297 nan 8.210 nan 0.000 0.409 437 G N 0.814 109.597 108.800 -0.029 0.000 2.421 437 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.217 437 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.217 437 G C 1.613 176.471 174.900 -0.069 0.000 1.143 437 G CA 0.141 45.184 45.100 -0.095 0.000 0.784 437 G HN 0.211 nan 8.290 nan 0.000 0.541 438 L N 0.930 122.175 121.223 0.036 0.000 2.265 438 L HA 0.193 4.531 4.340 -0.004 0.000 0.215 438 L C 2.089 179.001 176.870 0.070 0.000 1.117 438 L CA 1.691 56.596 54.840 0.110 0.000 0.782 438 L CB -0.311 41.854 42.059 0.176 0.000 0.914 438 L HN 0.479 nan 8.230 nan 0.000 0.441 439 G N -1.747 107.064 108.800 0.018 0.000 2.141 439 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.231 439 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.231 439 G C 0.724 175.660 174.900 0.060 0.000 0.984 439 G CA 0.570 45.676 45.100 0.010 0.000 0.660 439 G HN 0.879 nan 8.290 nan 0.000 0.525 440 V N -3.094 116.881 119.914 0.101 0.000 3.444 440 V HA 0.792 4.910 4.120 -0.004 0.000 0.308 440 V C 0.928 177.097 176.094 0.125 0.000 1.371 440 V CA 0.905 63.264 62.300 0.098 0.000 1.141 440 V CB 0.542 32.419 31.823 0.090 0.000 1.037 440 V HN 1.715 nan 8.190 nan 0.000 0.433 441 A N 1.825 124.739 122.820 0.156 0.000 3.204 441 A HA 0.724 5.042 4.320 -0.004 0.000 0.327 441 A C -2.375 175.329 177.584 0.201 0.000 0.998 441 A CA -1.405 50.754 52.037 0.204 0.000 0.891 441 A CB -0.042 19.132 19.000 0.291 0.000 1.061 441 A HN 0.432 nan 8.150 nan 0.000 0.478 442 P HA 0.145 nan 4.420 nan 0.000 0.267 442 P C 0.081 177.387 177.300 0.011 0.000 1.195 442 P CA 0.778 63.912 63.100 0.055 0.000 0.773 442 P CB 0.840 32.556 31.700 0.027 0.000 0.837 443 T N -0.491 114.015 114.554 -0.081 0.000 2.894 443 T HA 0.681 5.029 4.350 -0.004 0.000 0.309 443 T C -1.798 172.776 174.700 -0.210 0.000 1.208 443 T CA -0.323 61.600 62.100 -0.295 0.000 1.016 443 T CB 1.168 69.724 68.868 -0.521 0.000 1.192 443 T HN 0.599 nan 8.240 nan 0.000 0.491 444 A N 1.978 124.664 122.820 -0.223 0.000 2.610 444 A HA 0.612 4.930 4.320 -0.004 0.000 0.291 444 A C -0.153 177.391 177.584 -0.067 0.000 1.086 444 A CA -0.258 51.713 52.037 -0.110 0.000 0.677 444 A CB 1.142 20.102 19.000 -0.066 0.000 1.278 444 A HN 0.869 nan 8.150 nan 0.000 0.414 445 D N 0.043 120.428 120.400 -0.026 0.000 2.355 445 D HA 0.176 4.814 4.640 -0.004 0.000 0.218 445 D C 0.674 177.064 176.300 0.149 0.000 1.004 445 D CA 1.035 55.043 54.000 0.013 0.000 0.880 445 D CB 0.048 40.843 40.800 -0.010 0.000 0.911 445 D HN 0.686 nan 8.370 nan 0.000 0.528 446 S N -1.322 114.451 115.700 0.121 0.000 2.595 446 S HA 0.434 4.902 4.470 -0.004 0.000 0.281 446 S C 0.492 175.046 174.600 -0.076 0.000 1.117 446 S CA -0.982 57.266 58.200 0.080 0.000 0.873 446 S CB 1.279 64.484 63.200 0.008 0.000 1.108 446 S HN 0.019 nan 8.310 nan 0.000 0.477 447 L N 1.549 122.587 121.223 -0.309 0.000 2.156 447 L HA 0.015 4.353 4.340 -0.004 0.000 0.208 447 L C 2.380 179.126 176.870 -0.207 0.000 1.095 447 L CA 0.612 55.226 54.840 -0.376 0.000 0.770 447 L CB -0.485 41.255 42.059 -0.531 0.000 0.914 447 L HN 0.665 nan 8.230 nan 0.000 0.439 448 V N 0.150 119.974 119.914 -0.150 0.000 2.295 448 V HA -0.300 3.818 4.120 -0.004 0.000 0.246 448 V C 2.476 178.515 176.094 -0.092 0.000 1.049 448 V CA 1.812 64.049 62.300 -0.105 0.000 1.024 448 V CB -0.429 31.349 31.823 -0.074 0.000 0.648 448 V HN 0.426 nan 8.190 nan 0.000 0.447 449 K N -0.380 119.973 120.400 -0.077 0.000 2.026 449 K HA -0.139 4.179 4.320 -0.004 0.000 0.208 449 K C 2.207 178.756 176.600 -0.084 0.000 1.048 449 K CA 1.409 57.656 56.287 -0.066 0.000 0.929 449 K CB -0.376 32.096 32.500 -0.047 0.000 0.713 449 K HN 0.311 nan 8.250 nan 0.000 0.439 450 L N 0.626 121.788 121.223 -0.101 0.000 2.012 450 L HA -0.185 4.153 4.340 -0.004 0.000 0.210 450 L C 2.337 179.116 176.870 -0.153 0.000 1.073 450 L CA 1.815 56.581 54.840 -0.122 0.000 0.748 450 L CB -0.774 41.202 42.059 -0.138 0.000 0.891 450 L HN 0.375 nan 8.230 nan 0.000 0.431 451 G N -0.587 108.113 108.800 -0.166 0.000 2.402 451 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.216 451 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.216 451 G C 1.595 176.408 174.900 -0.146 0.000 1.162 451 G CA 0.838 45.827 45.100 -0.185 0.000 0.777 451 G HN 0.227 nan 8.290 nan 0.000 0.539 452 K N 0.030 120.366 120.400 -0.107 0.000 2.148 452 K HA 0.109 4.426 4.320 -0.004 0.000 0.204 452 K C 2.487 179.041 176.600 -0.077 0.000 1.050 452 K CA 0.986 57.224 56.287 -0.081 0.000 0.942 452 K CB -0.273 32.191 32.500 -0.060 0.000 0.724 452 K HN 0.346 nan 8.250 nan 0.000 0.446 453 M N 0.076 119.626 119.600 -0.082 0.000 2.200 453 M HA -0.066 4.412 4.480 -0.004 0.000 0.265 453 M C 1.159 177.418 176.300 -0.068 0.000 1.066 453 M CA 1.303 56.565 55.300 -0.064 0.000 1.127 453 M CB 0.146 32.712 32.600 -0.058 0.000 1.379 453 M HN -0.016 nan 8.290 nan 0.000 0.420 454 E N -0.453 119.674 120.200 -0.121 0.000 2.481 454 E HA 0.180 4.528 4.350 -0.004 0.000 0.198 454 E C 1.015 177.523 176.600 -0.152 0.000 1.027 454 E CA 0.508 56.825 56.400 -0.138 0.000 0.900 454 E CB 0.605 30.131 29.700 -0.290 0.000 0.993 454 E HN 0.567 nan 8.360 nan 0.000 0.482 455 G N 1.903 110.623 108.800 -0.134 0.000 2.137 455 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.237 455 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.237 455 G C 0.187 174.999 174.900 -0.147 0.000 1.002 455 G CA 0.098 45.139 45.100 -0.097 0.000 0.702 455 G HN 0.231 nan 8.290 nan 0.000 0.515 456 I N 0.791 121.221 120.570 -0.234 0.000 2.377 456 I HA 0.252 4.419 4.170 -0.004 0.000 0.293 456 I C 0.286 176.317 176.117 -0.144 0.000 0.987 456 I CA -0.967 60.195 61.300 -0.231 0.000 1.185 456 I CB 1.458 39.235 38.000 -0.372 0.000 1.341 456 I HN 0.096 nan 8.210 nan 0.000 0.455 457 D N 5.062 125.405 120.400 -0.094 0.000 2.451 457 D HA -0.041 4.597 4.640 -0.004 0.000 0.254 457 D C 1.145 177.395 176.300 -0.084 0.000 1.204 457 D CA 0.436 54.393 54.000 -0.071 0.000 0.896 457 D CB 1.526 42.299 40.800 -0.045 0.000 1.136 457 D HN 0.788 nan 8.370 nan 0.000 0.499 458 G N 4.517 113.266 108.800 -0.085 0.000 2.418 458 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.217 458 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.217 458 G C 1.494 176.343 174.900 -0.084 0.000 1.158 458 G CA 1.129 46.171 45.100 -0.096 0.000 0.771 458 G HN 0.637 nan 8.290 nan 0.000 0.545 459 K N 0.795 121.159 120.400 -0.060 0.000 2.057 459 K HA 0.325 4.643 4.320 -0.004 0.000 0.206 459 K C 2.697 179.272 176.600 -0.041 0.000 1.050 459 K CA 1.146 57.404 56.287 -0.048 0.000 0.935 459 K CB -0.420 32.060 32.500 -0.034 0.000 0.715 459 K HN 0.180 nan 8.250 nan 0.000 0.439 460 A N 2.084 124.883 122.820 -0.035 0.000 1.865 460 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 460 A C 2.260 179.829 177.584 -0.025 0.000 1.191 460 A CA 1.523 53.549 52.037 -0.019 0.000 0.623 460 A CB -0.755 18.238 19.000 -0.012 0.000 0.826 460 A HN 0.303 nan 8.150 nan 0.000 0.444 461 L N -0.087 121.104 121.223 -0.053 0.000 2.042 461 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 461 L C 2.505 179.317 176.870 -0.097 0.000 1.076 461 L CA 2.862 57.656 54.840 -0.077 0.000 0.749 461 L CB -1.007 40.978 42.059 -0.124 0.000 0.893 461 L HN 0.416 nan 8.230 nan 0.000 0.432 462 T N -0.828 113.661 114.554 -0.109 0.000 2.746 462 T HA -0.156 4.192 4.350 -0.004 0.000 0.267 462 T C 1.795 176.462 174.700 -0.054 0.000 1.039 462 T CA 1.442 63.474 62.100 -0.114 0.000 1.142 462 T CB -0.227 68.581 68.868 -0.100 0.000 0.866 462 T HN 0.332 nan 8.240 nan 0.000 0.444 463 E N 0.781 120.965 120.200 -0.027 0.000 2.072 463 E HA -0.072 4.276 4.350 -0.004 0.000 0.191 463 E C 2.550 179.166 176.600 0.026 0.000 0.985 463 E CA 1.015 57.416 56.400 0.001 0.000 0.801 463 E CB -0.562 29.143 29.700 0.008 0.000 0.750 463 E HN 0.402 nan 8.360 nan 0.000 0.452 464 T N 1.011 115.582 114.554 0.028 0.000 2.699 464 T HA -0.134 4.214 4.350 -0.004 0.000 0.268 464 T C 2.027 176.786 174.700 0.099 0.000 1.036 464 T CA 1.430 63.569 62.100 0.066 0.000 1.147 464 T CB -0.178 68.722 68.868 0.053 0.000 0.862 464 T HN -0.012 nan 8.240 nan 0.000 0.446 465 V N 1.282 121.230 119.914 0.056 0.000 2.548 465 V HA -0.071 4.047 4.120 -0.004 0.000 0.249 465 V C 2.773 178.949 176.094 0.138 0.000 1.055 465 V CA 1.437 63.803 62.300 0.109 0.000 1.065 465 V CB -1.034 30.797 31.823 0.013 0.000 0.681 465 V HN 0.512 nan 8.190 nan 0.000 0.462 466 A N 0.767 123.631 122.820 0.074 0.000 1.930 466 A HA -0.219 4.099 4.320 -0.004 0.000 0.217 466 A C 2.304 179.925 177.584 0.062 0.000 1.175 466 A CA 1.981 54.054 52.037 0.061 0.000 0.627 466 A CB -0.438 18.581 19.000 0.032 0.000 0.815 466 A HN 0.513 nan 8.150 nan 0.000 0.443 467 R N -1.466 119.080 120.500 0.078 0.000 2.073 467 R HA -0.141 4.197 4.340 -0.004 0.000 0.229 467 R C 1.935 178.286 176.300 0.084 0.000 1.120 467 R CA 1.955 58.097 56.100 0.070 0.000 0.967 467 R CB -1.001 29.349 30.300 0.083 0.000 0.862 467 R HN 0.524 nan 8.270 nan 0.000 0.436 468 Y N 1.377 121.700 120.300 0.040 0.000 2.114 468 Y HA -0.175 4.373 4.550 -0.003 0.000 0.284 468 Y C 1.609 177.535 175.900 0.044 0.000 1.143 468 Y CA 2.193 60.322 58.100 0.049 0.000 1.135 468 Y CB -0.493 38.003 38.460 0.059 0.000 0.980 468 Y HN 0.182 nan 8.280 nan 0.000 0.499 469 N N -0.215 118.466 118.700 -0.031 0.000 2.094 469 N HA -0.232 4.506 4.740 -0.004 0.000 0.191 469 N C 2.191 177.628 175.510 -0.121 0.000 1.023 469 N CA 1.602 54.607 53.050 -0.075 0.000 0.857 469 N CB -0.883 37.638 38.487 0.058 0.000 1.013 469 N HN 0.440 nan 8.380 nan 0.000 0.426 470 S N 0.331 115.986 115.700 -0.075 0.000 2.382 470 S HA 0.020 4.488 4.470 -0.004 0.000 0.228 470 S C 1.916 176.453 174.600 -0.106 0.000 1.027 470 S CA 0.590 58.750 58.200 -0.067 0.000 0.991 470 S CB -0.169 63.012 63.200 -0.032 0.000 0.823 470 S HN 0.255 nan 8.310 nan 0.000 0.469 471 L N 0.873 121.999 121.223 -0.161 0.000 2.093 471 L HA -0.024 4.314 4.340 -0.004 0.000 0.208 471 L C 2.525 179.269 176.870 -0.209 0.000 1.085 471 L CA 0.852 55.591 54.840 -0.167 0.000 0.755 471 L CB -0.686 41.275 42.059 -0.164 0.000 0.904 471 L HN 0.237 nan 8.230 nan 0.000 0.435 472 V N -0.742 118.968 119.914 -0.339 0.000 2.295 472 V HA -0.299 3.819 4.120 -0.004 0.000 0.246 472 V C 2.739 178.752 176.094 -0.134 0.000 1.049 472 V CA 2.085 64.224 62.300 -0.270 0.000 1.024 472 V CB -0.441 31.204 31.823 -0.295 0.000 0.648 472 V HN 0.470 nan 8.190 nan 0.000 0.447 473 S N 0.775 116.409 115.700 -0.111 0.000 2.368 473 S HA -0.198 4.269 4.470 -0.004 0.000 0.225 473 S C 2.179 176.748 174.600 -0.052 0.000 1.030 473 S CA 2.144 60.307 58.200 -0.062 0.000 0.999 473 S CB -0.395 62.778 63.200 -0.045 0.000 0.844 473 S HN 0.808 nan 8.310 nan 0.000 0.459 474 S N -0.309 115.355 115.700 -0.060 0.000 2.489 474 S HA 0.289 4.757 4.470 -0.004 0.000 0.228 474 S C 1.684 176.258 174.600 -0.044 0.000 0.995 474 S CA 0.968 59.141 58.200 -0.046 0.000 0.934 474 S CB -0.631 62.543 63.200 -0.044 0.000 0.771 474 S HN 1.395 nan 8.310 nan 0.000 0.522 475 G N 1.607 110.373 108.800 -0.057 0.000 2.143 475 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.249 475 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.249 475 G C -0.123 174.753 174.900 -0.039 0.000 0.981 475 G CA 0.415 45.488 45.100 -0.045 0.000 0.665 475 G HN 0.936 nan 8.290 nan 0.000 0.528 476 K N 0.201 120.573 120.400 -0.046 0.000 2.553 476 K HA 0.507 4.825 4.320 -0.004 0.000 0.250 476 K C -2.026 174.553 176.600 -0.036 0.000 0.953 476 K CA -0.788 55.480 56.287 -0.032 0.000 0.800 476 K CB 1.947 34.432 32.500 -0.025 0.000 1.243 476 K HN 0.002 nan 8.250 nan 0.000 0.435 477 D N 3.460 123.853 120.400 -0.012 0.000 2.468 477 D HA 0.065 4.703 4.640 -0.004 0.000 0.218 477 D C 0.788 177.081 176.300 -0.012 0.000 1.155 477 D CA -0.227 53.778 54.000 0.008 0.000 0.924 477 D CB 1.049 41.898 40.800 0.081 0.000 1.029 477 D HN 0.598 nan 8.370 nan 0.000 0.515 478 T N -0.052 114.478 114.554 -0.041 0.000 3.085 478 T HA -0.056 4.292 4.350 -0.004 0.000 0.263 478 T C 1.071 175.693 174.700 -0.129 0.000 1.127 478 T CA 0.315 62.376 62.100 -0.066 0.000 1.103 478 T CB 0.201 69.033 68.868 -0.059 0.000 0.921 478 T HN 0.144 nan 8.240 nan 0.000 0.510 479 D N 1.076 121.372 120.400 -0.172 0.000 2.106 479 D HA 0.115 4.752 4.640 -0.004 0.000 0.203 479 D C 0.869 176.732 176.300 -0.728 0.000 0.977 479 D CA 0.979 54.715 54.000 -0.440 0.000 0.844 479 D CB -0.130 40.429 40.800 -0.401 0.000 1.002 479 D HN 0.536 nan 8.370 nan 0.000 0.461 480 F N -0.716 119.248 119.950 0.023 0.000 2.781 480 F HA 0.246 4.771 4.527 -0.004 0.000 0.322 480 F C 1.108 176.911 175.800 0.004 0.000 1.108 480 F CA 0.373 58.377 58.000 0.006 0.000 1.179 480 F CB 0.358 39.345 39.000 -0.021 0.000 1.072 480 F HN -0.102 nan 8.300 nan 0.000 0.545 481 E N 1.698 121.959 120.200 0.101 0.000 2.440 481 E HA -0.324 4.024 4.350 -0.004 0.000 0.246 481 E C 0.527 177.174 176.600 0.079 0.000 1.165 481 E CA 0.965 57.406 56.400 0.068 0.000 0.726 481 E CB -2.577 27.150 29.700 0.045 0.000 1.271 481 E HN 0.578 nan 8.360 nan 0.000 0.397 482 R N 0.446 121.013 120.500 0.111 0.000 2.449 482 R HA 0.260 4.598 4.340 -0.004 0.000 0.296 482 R C -0.962 175.375 176.300 0.063 0.000 1.047 482 R CA -0.402 55.751 56.100 0.088 0.000 1.018 482 R CB 0.789 31.168 30.300 0.131 0.000 0.962 482 R HN 0.214 nan 8.270 nan 0.000 0.428 483 P HA -0.048 nan 4.420 nan 0.000 0.240 483 P C -0.742 176.572 177.300 0.023 0.000 1.190 483 P CA 0.667 63.782 63.100 0.025 0.000 0.781 483 P CB 0.200 31.909 31.700 0.015 0.000 0.931 484 N N 0.763 119.484 118.700 0.034 0.000 2.448 484 N HA 0.257 4.995 4.740 -0.004 0.000 0.279 484 N C -1.314 174.230 175.510 0.058 0.000 1.025 484 N CA -0.445 52.624 53.050 0.032 0.000 0.898 484 N CB 1.335 39.836 38.487 0.023 0.000 1.303 484 N HN -0.124 nan 8.380 nan 0.000 0.495 485 L N 5.860 127.113 121.223 0.050 0.000 2.457 485 L HA 0.415 4.753 4.340 -0.004 0.000 0.252 485 L C -1.366 175.534 176.870 0.050 0.000 1.132 485 L CA -1.191 53.691 54.840 0.071 0.000 0.938 485 L CB 1.698 43.747 42.059 -0.016 0.000 1.246 485 L HN 0.437 nan 8.230 nan 0.000 0.476 486 P HA -0.005 nan 4.420 nan 0.000 0.231 486 P C 0.306 177.639 177.300 0.053 0.000 1.168 486 P CA 0.532 63.661 63.100 0.049 0.000 0.779 486 P CB 0.662 32.387 31.700 0.042 0.000 0.844 487 R N -1.033 119.518 120.500 0.084 0.000 2.604 487 R HA 0.580 4.918 4.340 -0.004 0.000 0.261 487 R C -1.299 175.075 176.300 0.123 0.000 1.080 487 R CA -0.640 55.511 56.100 0.086 0.000 0.917 487 R CB 1.858 32.214 30.300 0.094 0.000 1.252 487 R HN -0.081 nan 8.270 nan 0.000 0.456 488 A N 3.485 126.359 122.820 0.090 0.000 2.386 488 A HA 0.363 4.681 4.320 -0.004 0.000 0.248 488 A C -0.065 177.630 177.584 0.184 0.000 1.082 488 A CA -0.239 51.868 52.037 0.117 0.000 0.789 488 A CB 0.224 19.265 19.000 0.069 0.000 1.025 488 A HN 0.615 nan 8.150 nan 0.000 0.490 489 L N 2.606 123.985 121.223 0.260 0.000 2.449 489 L HA 0.273 4.611 4.340 -0.004 0.000 0.255 489 L C 0.749 177.781 176.870 0.270 0.000 1.167 489 L CA 0.072 55.081 54.840 0.281 0.000 1.090 489 L CB -0.840 41.425 42.059 0.344 0.000 1.385 489 L HN 0.995 nan 8.230 nan 0.000 0.411 490 N N -0.126 118.664 118.700 0.149 0.000 2.110 490 N HA 0.050 4.788 4.740 -0.004 0.000 0.230 490 N C -0.095 175.419 175.510 0.006 0.000 1.353 490 N CA -0.451 52.667 53.050 0.113 0.000 0.807 490 N CB 0.860 39.419 38.487 0.119 0.000 1.244 490 N HN 0.419 nan 8.380 nan 0.000 0.504 491 E N 1.345 121.530 120.200 -0.024 0.000 2.175 491 E HA 0.423 4.771 4.350 -0.004 0.000 0.278 491 E C 0.863 177.393 176.600 -0.117 0.000 0.969 491 E CA 0.159 56.534 56.400 -0.042 0.000 0.796 491 E CB 1.226 30.931 29.700 0.009 0.000 1.104 491 E HN 0.341 nan 8.360 nan 0.000 0.395 492 G N 4.414 113.143 108.800 -0.117 0.000 2.566 492 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.280 492 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.280 492 G C 0.062 174.783 174.900 -0.298 0.000 1.225 492 G CA 0.186 45.206 45.100 -0.133 0.000 0.966 492 G HN 0.646 nan 8.290 nan 0.000 0.560 493 N N -0.709 117.832 118.700 -0.265 0.000 2.379 493 N HA 0.624 5.362 4.740 -0.004 0.000 0.260 493 N C -0.501 174.629 175.510 -0.633 0.000 1.254 493 N CA 0.006 52.803 53.050 -0.421 0.000 0.958 493 N CB 0.247 38.497 38.487 -0.396 0.000 1.208 493 N HN 0.462 nan 8.380 nan 0.000 0.532 494 Y N -0.287 119.781 120.300 -0.387 0.000 2.446 494 Y HA 0.471 5.019 4.550 -0.004 0.000 0.338 494 Y C -0.689 174.846 175.900 -0.608 0.000 1.055 494 Y CA -0.413 57.492 58.100 -0.324 0.000 1.101 494 Y CB 1.101 39.447 38.460 -0.189 0.000 1.221 494 Y HN 0.387 nan 8.280 nan 0.000 0.460 495 Y N 0.226 120.363 120.300 -0.272 0.000 2.545 495 Y HA 0.784 5.331 4.550 -0.004 0.000 0.348 495 Y C -0.433 175.177 175.900 -0.482 0.000 1.002 495 Y CA -1.356 56.463 58.100 -0.468 0.000 1.039 495 Y CB 2.142 40.040 38.460 -0.937 0.000 1.271 495 Y HN 0.623 nan 8.280 nan 0.000 0.467 496 A N 2.665 125.430 122.820 -0.091 0.000 2.414 496 A HA 0.881 5.198 4.320 -0.004 0.000 0.306 496 A C -1.466 176.195 177.584 0.129 0.000 1.054 496 A CA -0.666 51.380 52.037 0.016 0.000 0.724 496 A CB 0.935 19.956 19.000 0.035 0.000 1.267 496 A HN 0.701 nan 8.150 nan 0.000 0.418 497 I N 1.680 122.360 120.570 0.184 0.000 2.468 497 I HA 0.235 4.403 4.170 -0.004 0.000 0.284 497 I C 0.036 176.178 176.117 0.042 0.000 1.038 497 I CA -0.246 61.127 61.300 0.122 0.000 1.083 497 I CB 1.826 39.871 38.000 0.075 0.000 1.223 497 I HN 0.829 nan 8.210 nan 0.000 0.443 498 E N 6.325 126.499 120.200 -0.043 0.000 2.351 498 E HA 0.292 4.640 4.350 -0.004 0.000 0.266 498 E C -0.877 175.544 176.600 -0.299 0.000 1.031 498 E CA -0.240 55.884 56.400 -0.460 0.000 0.911 498 E CB 0.957 30.395 29.700 -0.438 0.000 0.986 498 E HN 0.471 nan 8.360 nan 0.000 0.446 499 V N 1.202 120.925 119.914 -0.318 0.000 2.914 499 V HA 0.816 4.934 4.120 -0.004 0.000 0.314 499 V C -0.336 175.649 176.094 -0.182 0.000 1.084 499 V CA -0.638 61.547 62.300 -0.191 0.000 0.963 499 V CB 2.027 33.782 31.823 -0.112 0.000 1.025 499 V HN 0.617 nan 8.190 nan 0.000 0.432 500 T N 3.194 117.666 114.554 -0.137 0.000 2.885 500 T HA 0.633 4.981 4.350 -0.004 0.000 0.322 500 T C -3.145 171.510 174.700 -0.075 0.000 1.387 500 T CA -1.099 60.923 62.100 -0.130 0.000 1.041 500 T CB 2.441 71.192 68.868 -0.194 0.000 1.287 500 T HN 0.735 nan 8.240 nan 0.000 0.491 501 P HA 0.474 nan 4.420 nan 0.000 0.271 501 P C -0.664 176.711 177.300 0.125 0.000 1.218 501 P CA 0.016 63.178 63.100 0.105 0.000 0.780 501 P CB 0.618 32.452 31.700 0.223 0.000 0.901 502 G N 0.612 109.533 108.800 0.202 0.000 2.612 502 G HA2 0.504 4.462 3.960 -0.004 0.000 0.298 502 G HA3 0.504 4.462 3.960 -0.004 0.000 0.298 502 G C -1.039 174.015 174.900 0.256 0.000 1.336 502 G CA -0.625 44.608 45.100 0.222 0.000 0.953 502 G HN 0.314 nan 8.290 nan 0.000 0.482 503 V N 0.460 120.511 119.914 0.227 0.000 2.715 503 V HA 0.256 4.374 4.120 -0.004 0.000 0.299 503 V C 0.873 177.079 176.094 0.186 0.000 1.054 503 V CA 0.574 62.956 62.300 0.137 0.000 1.077 503 V CB 1.276 33.132 31.823 0.055 0.000 0.972 503 V HN 1.038 nan 8.190 nan 0.000 0.484 504 H N 1.636 120.725 119.070 0.033 0.000 3.051 504 H HA 0.299 4.853 4.556 -0.004 0.000 0.218 504 H C 0.084 175.450 175.328 0.063 0.000 0.898 504 H CA 0.551 56.636 56.048 0.062 0.000 0.989 504 H CB 0.515 30.364 29.762 0.146 0.000 1.343 504 H HN 0.790 nan 8.280 nan 0.000 0.499 505 H N -0.078 118.918 119.070 -0.123 0.000 2.974 505 H HA 0.468 5.022 4.556 -0.004 0.000 0.366 505 H C -1.253 173.940 175.328 -0.225 0.000 1.155 505 H CA -0.226 55.680 56.048 -0.237 0.000 1.186 505 H CB 1.518 31.153 29.762 -0.213 0.000 1.799 505 H HN 0.240 nan 8.280 nan 0.000 0.541 506 T N 3.328 117.559 114.554 -0.538 0.000 2.801 506 T HA 0.204 4.552 4.350 -0.004 0.000 0.306 506 T C 0.805 175.437 174.700 -0.113 0.000 1.020 506 T CA -0.862 60.971 62.100 -0.444 0.000 0.948 506 T CB 0.841 69.047 68.868 -1.103 0.000 0.962 506 T HN 0.519 nan 8.240 nan 0.000 0.465 507 M N 2.687 122.381 119.600 0.156 0.000 2.476 507 M HA 0.236 4.714 4.480 -0.004 0.000 0.262 507 M C 1.581 178.006 176.300 0.208 0.000 1.079 507 M CA 0.495 55.956 55.300 0.268 0.000 1.104 507 M CB -0.325 32.421 32.600 0.244 0.000 1.409 507 M HN 0.860 nan 8.290 nan 0.000 0.467 508 G N -1.032 107.893 108.800 0.209 0.000 2.588 508 G HA2 0.597 4.555 3.960 -0.004 0.000 0.281 508 G HA3 0.597 4.555 3.960 -0.004 0.000 0.281 508 G C 0.068 175.076 174.900 0.179 0.000 1.236 508 G CA -0.067 45.156 45.100 0.206 0.000 0.969 508 G HN 0.522 nan 8.290 nan 0.000 0.504 509 G N -2.510 106.363 108.800 0.122 0.000 2.350 509 G HA2 0.403 4.361 3.960 -0.004 0.000 0.276 509 G HA3 0.403 4.361 3.960 -0.004 0.000 0.276 509 G C -0.938 173.975 174.900 0.022 0.000 1.313 509 G CA -0.133 45.017 45.100 0.082 0.000 0.903 509 G HN 1.178 nan 8.290 nan 0.000 0.490 510 V N 1.235 121.149 119.914 0.001 0.000 2.585 510 V HA 0.357 4.475 4.120 -0.004 0.000 0.296 510 V C 1.182 177.255 176.094 -0.036 0.000 1.035 510 V CA 0.321 62.608 62.300 -0.022 0.000 1.084 510 V CB 1.162 32.968 31.823 -0.027 0.000 0.953 510 V HN 0.795 nan 8.190 nan 0.000 0.483 511 M N 7.142 126.721 119.600 -0.036 0.000 2.227 511 M HA 0.466 4.944 4.480 -0.004 0.000 0.349 511 M C -0.490 175.776 176.300 -0.056 0.000 1.443 511 M CA 0.171 55.445 55.300 -0.043 0.000 1.110 511 M CB 0.016 32.597 32.600 -0.032 0.000 1.773 511 M HN 0.738 nan 8.290 nan 0.000 0.463 512 I N 1.612 122.141 120.570 -0.068 0.000 2.846 512 I HA 0.673 4.841 4.170 -0.004 0.000 0.307 512 I C -0.867 175.232 176.117 -0.030 0.000 1.053 512 I CA -1.162 60.104 61.300 -0.057 0.000 1.050 512 I CB 1.817 39.778 38.000 -0.065 0.000 1.239 512 I HN 0.595 nan 8.210 nan 0.000 0.439 513 D N 0.690 121.090 120.400 -0.000 0.000 2.506 513 D HA 0.187 4.825 4.640 -0.004 0.000 0.272 513 D C 1.183 177.540 176.300 0.095 0.000 1.214 513 D CA -0.116 53.902 54.000 0.031 0.000 1.067 513 D CB 0.332 41.145 40.800 0.023 0.000 1.117 513 D HN 0.770 nan 8.370 nan 0.000 0.578 514 T N -3.213 111.405 114.554 0.107 0.000 3.025 514 T HA -0.093 4.255 4.350 -0.004 0.000 0.270 514 T C 1.008 175.786 174.700 0.131 0.000 1.126 514 T CA 0.575 62.758 62.100 0.139 0.000 1.105 514 T CB -0.213 68.705 68.868 0.084 0.000 0.884 514 T HN 0.206 nan 8.240 nan 0.000 0.522 515 K N 0.690 121.171 120.400 0.134 0.000 2.397 515 K HA 0.626 4.944 4.320 -0.004 0.000 0.202 515 K C 1.231 177.977 176.600 0.244 0.000 1.022 515 K CA 0.340 56.721 56.287 0.157 0.000 1.141 515 K CB 0.071 32.662 32.500 0.151 0.000 0.857 515 K HN 0.452 nan 8.250 nan 0.000 0.514 516 A N 0.942 123.911 122.820 0.247 0.000 2.899 516 A HA -0.239 4.079 4.320 -0.004 0.000 0.257 516 A C -0.188 177.508 177.584 0.187 0.000 1.335 516 A CA 1.020 53.222 52.037 0.275 0.000 0.924 516 A CB -2.042 17.170 19.000 0.355 0.000 1.105 516 A HN 0.456 nan 8.150 nan 0.000 0.765 517 E N 0.011 120.226 120.200 0.025 0.000 2.289 517 E HA 0.422 4.770 4.350 -0.004 0.000 0.278 517 E C 0.138 176.627 176.600 -0.185 0.000 1.032 517 E CA -0.442 55.800 56.400 -0.263 0.000 0.854 517 E CB 1.382 30.934 29.700 -0.246 0.000 1.046 517 E HN 0.312 nan 8.360 nan 0.000 0.409 518 V N 4.703 124.471 119.914 -0.243 0.000 2.715 518 V HA 0.104 4.222 4.120 -0.004 0.000 0.299 518 V C 0.345 176.360 176.094 -0.131 0.000 1.054 518 V CA 0.331 62.545 62.300 -0.143 0.000 1.077 518 V CB 0.574 32.320 31.823 -0.129 0.000 0.972 518 V HN 0.654 nan 8.190 nan 0.000 0.484 519 M N 3.950 123.499 119.600 -0.086 0.000 2.724 519 M HA 0.478 4.956 4.480 -0.004 0.000 0.310 519 M C -0.134 176.133 176.300 -0.055 0.000 1.217 519 M CA -0.768 54.491 55.300 -0.069 0.000 0.894 519 M CB 1.917 34.487 32.600 -0.050 0.000 1.719 519 M HN 0.823 nan 8.290 nan 0.000 0.479 520 N N 0.547 119.219 118.700 -0.047 0.000 2.566 520 N HA 0.521 5.258 4.740 -0.004 0.000 0.299 520 N C 0.420 175.912 175.510 -0.030 0.000 1.277 520 N CA -0.437 52.590 53.050 -0.039 0.000 0.965 520 N CB 0.077 38.542 38.487 -0.036 0.000 1.142 520 N HN 0.681 nan 8.380 nan 0.000 0.596 521 A N -0.619 122.185 122.820 -0.027 0.000 2.015 521 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 521 A C 1.649 179.223 177.584 -0.018 0.000 1.163 521 A CA 1.081 53.105 52.037 -0.021 0.000 0.646 521 A CB -0.694 18.294 19.000 -0.022 0.000 0.806 521 A HN 0.672 nan 8.150 nan 0.000 0.448 522 K N -0.471 119.918 120.400 -0.018 0.000 2.525 522 K HA 0.009 4.327 4.320 -0.004 0.000 0.192 522 K C -0.388 176.204 176.600 -0.014 0.000 1.029 522 K CA 0.467 56.745 56.287 -0.014 0.000 1.029 522 K CB -0.074 32.417 32.500 -0.014 0.000 0.814 522 K HN 0.495 nan 8.250 nan 0.000 0.503 523 K N 0.672 121.062 120.400 -0.017 0.000 3.117 523 K HA -0.217 4.101 4.320 -0.004 0.000 0.269 523 K C -0.808 175.781 176.600 -0.018 0.000 1.098 523 K CA 0.609 56.886 56.287 -0.017 0.000 0.785 523 K CB -1.555 30.939 32.500 -0.010 0.000 1.242 523 K HN 0.295 nan 8.250 nan 0.000 0.491 524 Q N 0.341 120.126 119.800 -0.024 0.000 2.274 524 Q HA 0.463 4.801 4.340 -0.004 0.000 0.260 524 Q C -0.020 175.955 176.000 -0.042 0.000 0.974 524 Q CA -0.990 54.797 55.803 -0.025 0.000 0.876 524 Q CB 2.349 31.075 28.738 -0.020 0.000 1.297 524 Q HN 0.041 nan 8.270 nan 0.000 0.446 525 V N 3.230 123.115 119.914 -0.048 0.000 2.763 525 V HA -0.024 4.093 4.120 -0.004 0.000 0.306 525 V C 0.244 176.283 176.094 -0.091 0.000 1.059 525 V CA 0.330 62.580 62.300 -0.084 0.000 1.138 525 V CB 0.408 32.182 31.823 -0.082 0.000 0.940 525 V HN 0.684 nan 8.190 nan 0.000 0.489 526 I N 6.781 127.269 120.570 -0.136 0.000 2.307 526 I HA 0.435 4.603 4.170 -0.004 0.000 0.287 526 I C -2.323 173.682 176.117 -0.186 0.000 1.054 526 I CA -2.503 58.724 61.300 -0.121 0.000 1.218 526 I CB 1.506 39.445 38.000 -0.101 0.000 1.398 526 I HN 0.457 nan 8.210 nan 0.000 0.475 527 P HA 0.122 nan 4.420 nan 0.000 0.261 527 P C 0.789 177.936 177.300 -0.256 0.000 1.183 527 P CA 0.955 63.965 63.100 -0.149 0.000 0.761 527 P CB 0.612 32.388 31.700 0.128 0.000 0.785 528 G N 2.409 110.725 108.800 -0.805 0.000 2.217 528 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.246 528 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.246 528 G C -0.195 174.531 174.900 -0.291 0.000 0.990 528 G CA -0.368 44.358 45.100 -0.623 0.000 0.627 528 G HN 0.572 nan 8.290 nan 0.000 0.522 529 L N 1.060 122.022 121.223 -0.435 0.000 2.287 529 L HA 0.708 5.046 4.340 -0.004 0.000 0.287 529 L C -0.529 176.039 176.870 -0.502 0.000 1.022 529 L CA -0.879 53.794 54.840 -0.277 0.000 0.814 529 L CB 0.772 42.726 42.059 -0.176 0.000 1.217 529 L HN 0.162 nan 8.230 nan 0.000 0.420 530 Y N 2.228 122.484 120.300 -0.073 0.000 2.509 530 Y HA 0.686 5.234 4.550 -0.003 0.000 0.341 530 Y C 0.662 176.550 175.900 -0.021 0.000 1.038 530 Y CA -0.699 57.375 58.100 -0.043 0.000 1.089 530 Y CB 2.241 40.684 38.460 -0.029 0.000 1.241 530 Y HN 0.545 nan 8.280 nan 0.000 0.468 531 G N 0.321 109.197 108.800 0.126 0.000 2.542 531 G HA2 0.745 4.703 3.960 -0.004 0.000 0.311 531 G HA3 0.745 4.703 3.960 -0.004 0.000 0.311 531 G C -1.757 173.194 174.900 0.086 0.000 1.298 531 G CA -0.915 44.225 45.100 0.067 0.000 0.973 531 G HN 0.810 nan 8.290 nan 0.000 0.487 532 A N 0.590 123.456 122.820 0.077 0.000 2.459 532 A HA 1.022 5.340 4.320 -0.004 0.000 0.296 532 A C 0.388 178.023 177.584 0.085 0.000 1.039 532 A CA 0.459 52.560 52.037 0.106 0.000 0.698 532 A CB 1.252 20.351 19.000 0.165 0.000 1.261 532 A HN 2.674 nan 8.150 nan 0.000 0.405 533 G N 1.039 109.884 108.800 0.076 0.000 2.451 533 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.208 533 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.208 533 G C 0.683 175.626 174.900 0.071 0.000 1.248 533 G CA 0.527 45.691 45.100 0.107 0.000 0.989 533 G HN 1.159 nan 8.290 nan 0.000 0.559 534 E N -0.679 119.562 120.200 0.067 0.000 2.265 534 E HA 0.010 4.358 4.350 -0.004 0.000 0.196 534 E C 2.487 179.074 176.600 -0.022 0.000 0.996 534 E CA 1.461 57.851 56.400 -0.017 0.000 0.832 534 E CB -0.077 29.497 29.700 -0.209 0.000 0.756 534 E HN 0.713 nan 8.360 nan 0.000 0.491 535 V N 1.154 121.072 119.914 0.007 0.000 2.867 535 V HA -0.123 3.995 4.120 -0.004 0.000 0.260 535 V C 1.163 177.267 176.094 0.017 0.000 1.099 535 V CA 1.638 63.952 62.300 0.023 0.000 1.122 535 V CB -0.522 31.315 31.823 0.024 0.000 0.708 535 V HN 0.460 nan 8.190 nan 0.000 0.490 536 T N -1.546 113.000 114.554 -0.012 0.000 2.874 536 T HA 0.645 4.993 4.350 -0.004 0.000 0.281 536 T C 0.112 174.795 174.700 -0.028 0.000 0.994 536 T CA 0.024 62.094 62.100 -0.050 0.000 1.015 536 T CB 1.557 70.333 68.868 -0.154 0.000 1.028 536 T HN 0.456 nan 8.240 nan 0.000 0.523 537 G N -1.835 106.943 108.800 -0.036 0.000 2.537 537 G HA2 0.616 4.574 3.960 -0.004 0.000 0.308 537 G HA3 0.616 4.574 3.960 -0.004 0.000 0.308 537 G C 0.610 175.471 174.900 -0.065 0.000 1.237 537 G CA -0.465 44.635 45.100 0.000 0.000 0.968 537 G HN 1.789 nan 8.290 nan 0.000 0.481 538 G N -1.648 107.121 108.800 -0.052 0.000 2.259 538 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.217 538 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.217 538 G C 1.258 176.062 174.900 -0.160 0.000 1.001 538 G CA 0.864 45.912 45.100 -0.087 0.000 0.627 538 G HN 1.267 nan 8.290 nan 0.000 0.501 539 V N 0.116 119.867 119.914 -0.270 0.000 2.346 539 V HA 0.057 4.175 4.120 -0.004 0.000 0.244 539 V C 1.902 177.680 176.094 -0.527 0.000 1.037 539 V CA 2.500 64.520 62.300 -0.466 0.000 1.029 539 V CB -0.526 30.834 31.823 -0.772 0.000 0.663 539 V HN 0.568 nan 8.190 nan 0.000 0.454 540 H N -0.596 118.440 119.070 -0.056 0.000 2.586 540 H HA 0.468 5.021 4.556 -0.004 0.000 0.273 540 H C 1.528 176.785 175.328 -0.119 0.000 0.997 540 H CA 0.312 56.314 56.048 -0.077 0.000 1.177 540 H CB 0.377 30.105 29.762 -0.057 0.000 1.471 540 H HN 0.505 nan 8.280 nan 0.000 0.538 541 G N 1.440 110.195 108.800 -0.076 0.000 2.634 541 G HA2 -0.453 3.505 3.960 -0.004 0.000 0.309 541 G HA3 -0.453 3.505 3.960 -0.004 0.000 0.309 541 G C 1.356 176.028 174.900 -0.381 0.000 1.265 541 G CA 0.569 45.539 45.100 -0.216 0.000 0.998 541 G HN 0.504 nan 8.290 nan 0.000 0.551 542 A N 0.050 122.544 122.820 -0.544 0.000 2.208 542 A HA 0.477 4.794 4.320 -0.004 0.000 0.209 542 A C 0.951 178.428 177.584 -0.179 0.000 1.161 542 A CA 1.909 53.543 52.037 -0.671 0.000 0.782 542 A CB -0.293 18.386 19.000 -0.536 0.000 0.816 542 A HN 1.829 nan 8.150 nan 0.000 0.477 543 N N -1.298 117.334 118.700 -0.114 0.000 2.718 543 N HA 0.192 4.930 4.740 -0.004 0.000 0.260 543 N C -1.075 174.400 175.510 -0.059 0.000 1.089 543 N CA -0.436 52.581 53.050 -0.055 0.000 1.021 543 N CB 0.880 39.334 38.487 -0.055 0.000 1.618 543 N HN 0.222 nan 8.380 nan 0.000 0.554 544 R N 3.868 124.308 120.500 -0.099 0.000 2.357 544 R HA 0.446 4.784 4.340 -0.004 0.000 0.296 544 R C -0.450 175.747 176.300 -0.173 0.000 1.052 544 R CA -0.479 55.499 56.100 -0.203 0.000 0.988 544 R CB 0.594 30.546 30.300 -0.581 0.000 1.025 544 R HN 0.553 nan 8.270 nan 0.000 0.469 545 L N 3.218 124.369 121.223 -0.121 0.000 2.380 545 L HA 0.224 4.562 4.340 -0.004 0.000 0.273 545 L C 1.038 177.850 176.870 -0.096 0.000 1.138 545 L CA -0.297 54.494 54.840 -0.082 0.000 0.832 545 L CB 1.055 43.097 42.059 -0.029 0.000 1.124 545 L HN 0.841 nan 8.230 nan 0.000 0.454 546 G N 1.169 109.927 108.800 -0.071 0.000 2.305 546 G HA2 0.333 4.291 3.960 -0.004 0.000 0.243 546 G HA3 0.333 4.291 3.960 -0.004 0.000 0.243 546 G C 0.952 175.851 174.900 -0.001 0.000 1.288 546 G CA 0.482 45.560 45.100 -0.036 0.000 0.901 546 G HN 1.061 nan 8.290 nan 0.000 0.516 547 G N 2.504 111.317 108.800 0.021 0.000 2.234 547 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.235 547 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.235 547 G C 1.228 176.167 174.900 0.065 0.000 0.997 547 G CA 0.595 45.730 45.100 0.059 0.000 0.623 547 G HN 0.662 nan 8.290 nan 0.000 0.514 548 N N 0.875 119.588 118.700 0.022 0.000 2.446 548 N HA 0.340 5.078 4.740 -0.004 0.000 0.179 548 N C 2.347 177.921 175.510 0.106 0.000 1.054 548 N CA 1.549 54.655 53.050 0.093 0.000 0.905 548 N CB -0.282 38.273 38.487 0.114 0.000 0.973 548 N HN 0.716 nan 8.380 nan 0.000 0.448 549 A N 0.865 123.650 122.820 -0.059 0.000 1.872 549 A HA -0.017 4.301 4.320 -0.004 0.000 0.214 549 A C 1.970 179.640 177.584 0.143 0.000 1.187 549 A CA 0.741 52.776 52.037 -0.004 0.000 0.614 549 A CB -0.327 18.625 19.000 -0.079 0.000 0.826 549 A HN 0.102 nan 8.150 nan 0.000 0.442 550 I N -0.082 120.563 120.570 0.124 0.000 2.315 550 I HA -0.154 4.014 4.170 -0.004 0.000 0.248 550 I C 2.713 178.932 176.117 0.171 0.000 1.117 550 I CA 1.753 63.143 61.300 0.149 0.000 1.404 550 I CB -1.301 36.780 38.000 0.135 0.000 1.071 550 I HN 0.400 nan 8.210 nan 0.000 0.419 551 S N 0.829 116.630 115.700 0.168 0.000 2.359 551 S HA -0.260 4.208 4.470 -0.004 0.000 0.224 551 S C 1.923 176.649 174.600 0.210 0.000 1.035 551 S CA 2.118 60.421 58.200 0.171 0.000 1.018 551 S CB -0.282 63.016 63.200 0.163 0.000 0.876 551 S HN 0.505 nan 8.310 nan 0.000 0.448 552 D N 1.558 122.128 120.400 0.284 0.000 2.104 552 D HA -0.148 4.490 4.640 -0.004 0.000 0.194 552 D C 2.006 178.542 176.300 0.394 0.000 0.994 552 D CA 1.947 56.194 54.000 0.411 0.000 0.830 552 D CB -0.627 40.446 40.800 0.455 0.000 0.959 552 D HN 0.692 nan 8.370 nan 0.000 0.452 553 I N -1.974 118.769 120.570 0.288 0.000 2.394 553 I HA -0.156 4.012 4.170 -0.004 0.000 0.251 553 I C 1.923 178.185 176.117 0.242 0.000 1.136 553 I CA 0.610 62.062 61.300 0.254 0.000 1.425 553 I CB -0.353 37.772 38.000 0.208 0.000 1.079 553 I HN -0.093 nan 8.210 nan 0.000 0.425 554 I N 1.892 122.599 120.570 0.228 0.000 2.233 554 I HA -0.163 4.005 4.170 -0.004 0.000 0.243 554 I C 2.680 178.881 176.117 0.139 0.000 1.093 554 I CA 1.526 62.974 61.300 0.247 0.000 1.380 554 I CB -1.798 36.365 38.000 0.272 0.000 1.067 554 I HN 0.268 nan 8.210 nan 0.000 0.413 555 T N 1.282 115.878 114.554 0.071 0.000 2.674 555 T HA -0.152 4.196 4.350 -0.004 0.000 0.265 555 T C 1.832 176.390 174.700 -0.236 0.000 1.039 555 T CA 1.654 63.683 62.100 -0.118 0.000 1.150 555 T CB -0.359 68.384 68.868 -0.208 0.000 0.864 555 T HN 0.087 nan 8.240 nan 0.000 0.427 556 F N 1.130 121.078 119.950 -0.003 0.000 2.206 556 F HA 0.156 4.681 4.527 -0.003 0.000 0.298 556 F C 2.610 178.414 175.800 0.008 0.000 1.090 556 F CA 0.707 58.699 58.000 -0.014 0.000 1.323 556 F CB -0.980 38.023 39.000 0.004 0.000 1.028 556 F HN 0.213 nan 8.300 nan 0.000 0.492 557 G N -0.066 108.851 108.800 0.195 0.000 2.459 557 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.217 557 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.217 557 G C 1.781 176.712 174.900 0.051 0.000 1.183 557 G CA 0.908 46.095 45.100 0.145 0.000 0.776 557 G HN 0.245 nan 8.290 nan 0.000 0.552 558 R N -0.125 120.345 120.500 -0.050 0.000 2.083 558 R HA -0.023 4.315 4.340 -0.004 0.000 0.237 558 R C 2.433 178.607 176.300 -0.210 0.000 1.137 558 R CA 1.337 57.273 56.100 -0.273 0.000 0.951 558 R CB -0.427 29.411 30.300 -0.770 0.000 0.851 558 R HN 0.350 nan 8.270 nan 0.000 0.434 559 L N 0.797 121.921 121.223 -0.163 0.000 2.012 559 L HA -0.124 4.214 4.340 -0.004 0.000 0.210 559 L C 2.223 179.051 176.870 -0.070 0.000 1.073 559 L CA 2.410 57.185 54.840 -0.108 0.000 0.748 559 L CB -1.390 40.579 42.059 -0.151 0.000 0.891 559 L HN 0.347 nan 8.230 nan 0.000 0.431 560 A N -0.122 122.684 122.820 -0.024 0.000 1.933 560 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 560 A C 2.368 179.809 177.584 -0.239 0.000 1.175 560 A CA 1.636 53.631 52.037 -0.071 0.000 0.628 560 A CB -1.297 17.740 19.000 0.062 0.000 0.814 560 A HN 0.550 nan 8.150 nan 0.000 0.444 561 G N -0.584 108.140 108.800 -0.126 0.000 2.402 561 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.216 561 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.216 561 G C 1.447 176.265 174.900 -0.137 0.000 1.162 561 G CA 0.913 45.943 45.100 -0.117 0.000 0.777 561 G HN 0.644 nan 8.290 nan 0.000 0.539 562 E N 0.358 120.488 120.200 -0.117 0.000 2.031 562 E HA -0.107 4.241 4.350 -0.004 0.000 0.193 562 E C 2.507 179.053 176.600 -0.089 0.000 0.994 562 E CA 0.945 57.293 56.400 -0.086 0.000 0.800 562 E CB -0.076 29.573 29.700 -0.086 0.000 0.752 562 E HN 0.308 nan 8.360 nan 0.000 0.447 563 E N 0.647 120.779 120.200 -0.114 0.000 2.085 563 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 563 E C 2.072 178.560 176.600 -0.186 0.000 0.994 563 E CA 1.070 57.426 56.400 -0.073 0.000 0.801 563 E CB -0.270 29.437 29.700 0.013 0.000 0.743 563 E HN 0.241 nan 8.360 nan 0.000 0.453 564 A N 1.546 124.027 122.820 -0.566 0.000 1.902 564 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 564 A C 2.447 180.002 177.584 -0.047 0.000 1.181 564 A CA 2.126 53.851 52.037 -0.520 0.000 0.623 564 A CB -0.577 18.080 19.000 -0.572 0.000 0.818 564 A HN 0.279 nan 8.150 nan 0.000 0.443 565 A N -0.114 122.672 122.820 -0.056 0.000 1.933 565 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 565 A C 2.094 179.709 177.584 0.051 0.000 1.175 565 A CA 1.758 53.804 52.037 0.016 0.000 0.628 565 A CB -0.403 18.598 19.000 0.001 0.000 0.814 565 A HN 0.572 nan 8.150 nan 0.000 0.444 566 K N -1.649 118.783 120.400 0.055 0.000 2.057 566 K HA -0.154 4.164 4.320 -0.004 0.000 0.206 566 K C 1.988 178.653 176.600 0.109 0.000 1.050 566 K CA 1.615 57.944 56.287 0.068 0.000 0.935 566 K CB -0.430 32.111 32.500 0.069 0.000 0.715 566 K HN 0.597 nan 8.250 nan 0.000 0.439 567 Y N 1.196 121.528 120.300 0.053 0.000 2.128 567 Y HA -0.241 4.307 4.550 -0.003 0.000 0.284 567 Y C 0.830 176.774 175.900 0.074 0.000 1.154 567 Y CA 1.374 59.533 58.100 0.098 0.000 1.149 567 Y CB 0.325 38.906 38.460 0.203 0.000 0.976 567 Y HN 0.009 nan 8.280 nan 0.000 0.505 568 S N 0.000 115.799 115.700 0.165 0.000 2.498 568 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 568 S CA 0.000 58.248 58.200 0.080 0.000 1.107 568 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517