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 1ksu_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 TRDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHYTMGGV 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 0.000 177.731 177.584 0.246 0.000 1.274 1 A CA 0.000 52.173 52.037 0.226 0.000 0.836 1 A CB 0.000 19.163 19.000 0.271 0.000 0.831 2 D N 0.349 120.823 120.400 0.123 0.000 2.354 2 D HA 0.129 4.767 4.640 -0.003 0.000 0.209 2 D C 0.270 176.578 176.300 0.013 0.000 1.015 2 D CA 1.511 55.586 54.000 0.125 0.000 0.867 2 D CB 0.214 41.068 40.800 0.090 0.000 0.933 2 D HN 0.724 nan 8.370 nan 0.000 0.520 3 N N -1.420 117.113 118.700 -0.279 0.000 2.934 3 N HA 0.102 4.840 4.740 -0.003 0.000 0.253 3 N C 0.124 175.066 175.510 -0.948 0.000 1.466 3 N CA -0.724 51.999 53.050 -0.544 0.000 0.858 3 N CB 1.040 39.431 38.487 -0.161 0.000 1.459 3 N HN -0.248 nan 8.380 nan 0.000 0.532 4 L N 0.026 120.797 121.223 -0.754 0.000 2.046 4 L HA 0.191 4.529 4.340 -0.003 0.000 0.208 4 L C 2.135 179.007 176.870 0.005 0.000 1.077 4 L CA 2.404 57.049 54.840 -0.324 0.000 0.747 4 L CB -1.122 40.928 42.059 -0.016 0.000 0.896 4 L HN 0.859 nan 8.230 nan 0.000 0.432 5 A N -0.951 121.773 122.820 -0.160 0.000 1.877 5 A HA -0.265 4.053 4.320 -0.003 0.000 0.216 5 A C 2.317 179.914 177.584 0.021 0.000 1.186 5 A CA 1.730 53.678 52.037 -0.149 0.000 0.620 5 A CB -0.784 17.875 19.000 -0.568 0.000 0.822 5 A HN 0.577 nan 8.150 nan 0.000 0.443 6 E N -1.126 119.075 120.200 0.002 0.000 2.097 6 E HA -0.253 4.095 4.350 -0.003 0.000 0.196 6 E C 1.804 178.443 176.600 0.065 0.000 1.000 6 E CA 1.585 58.011 56.400 0.043 0.000 0.804 6 E CB -0.296 29.423 29.700 0.033 0.000 0.740 6 E HN 0.622 nan 8.360 nan 0.000 0.454 7 F N 0.730 120.647 119.950 -0.056 0.000 2.095 7 F HA -0.248 4.278 4.527 -0.003 0.000 0.298 7 F C 2.098 177.879 175.800 -0.033 0.000 1.104 7 F CA 2.326 60.312 58.000 -0.024 0.000 1.232 7 F CB -0.269 38.730 39.000 -0.002 0.000 0.987 7 F HN 0.127 nan 8.300 nan 0.000 0.475 8 H N -0.593 118.473 119.070 -0.007 0.000 2.363 8 H HA -0.092 4.463 4.556 -0.003 0.000 0.301 8 H C 2.339 177.596 175.328 -0.120 0.000 1.074 8 H CA 2.115 58.115 56.048 -0.079 0.000 1.354 8 H CB -0.667 29.118 29.762 0.038 0.000 1.397 8 H HN 0.268 nan 8.280 nan 0.000 0.516 9 V N -0.774 119.176 119.914 0.060 0.000 3.026 9 V HA -0.219 3.899 4.120 -0.003 0.000 0.265 9 V C 1.579 177.652 176.094 -0.036 0.000 1.121 9 V CA 1.392 63.707 62.300 0.025 0.000 1.142 9 V CB -0.574 31.279 31.823 0.050 0.000 0.730 9 V HN 0.398 nan 8.190 nan 0.000 0.503 10 Q N 1.203 120.936 119.800 -0.112 0.000 2.226 10 Q HA -0.119 4.219 4.340 -0.003 0.000 0.204 10 Q C 1.238 177.167 176.000 -0.119 0.000 0.975 10 Q CA 2.056 57.780 55.803 -0.131 0.000 0.866 10 Q CB -0.143 28.464 28.738 -0.217 0.000 0.915 10 Q HN 0.859 nan 8.270 nan 0.000 0.440 11 N N -0.561 118.061 118.700 -0.129 0.000 2.184 11 N HA 0.045 4.783 4.740 -0.003 0.000 0.234 11 N C -1.042 174.442 175.510 -0.043 0.000 1.282 11 N CA -0.126 52.869 53.050 -0.092 0.000 0.877 11 N CB 0.873 39.283 38.487 -0.129 0.000 1.184 11 N HN 0.132 nan 8.380 nan 0.000 0.510 12 Q N 0.018 119.810 119.800 -0.015 0.000 2.472 12 Q HA 0.237 4.575 4.340 -0.003 0.000 0.281 12 Q C -1.489 174.531 176.000 0.032 0.000 0.997 12 Q CA -0.996 54.816 55.803 0.016 0.000 0.828 12 Q CB 1.375 30.138 28.738 0.041 0.000 1.443 12 Q HN 0.174 nan 8.270 nan 0.000 0.390 13 E N 0.082 120.304 120.200 0.036 0.000 2.342 13 E HA 0.237 4.585 4.350 -0.003 0.000 0.257 13 E C 0.124 176.769 176.600 0.076 0.000 1.150 13 E CA -0.391 56.037 56.400 0.047 0.000 0.926 13 E CB 0.956 30.679 29.700 0.038 0.000 1.074 13 E HN 0.750 nan 8.360 nan 0.000 0.449 14 C N 1.052 120.407 119.300 0.091 0.000 2.401 14 C HA -0.159 4.299 4.460 -0.003 0.000 0.276 14 C C 1.519 176.624 174.990 0.192 0.000 1.233 14 C CA 1.244 60.356 59.018 0.156 0.000 1.753 14 C CB -1.512 26.300 27.740 0.119 0.000 2.029 14 C HN 0.890 nan 8.230 nan 0.000 0.478 15 D N 1.697 122.177 120.400 0.133 0.000 2.352 15 D HA -0.039 4.599 4.640 -0.003 0.000 0.232 15 D C 1.728 178.105 176.300 0.129 0.000 1.055 15 D CA 0.841 54.932 54.000 0.150 0.000 0.891 15 D CB -0.462 40.403 40.800 0.108 0.000 0.897 15 D HN 0.640 nan 8.370 nan 0.000 0.529 16 S N -1.056 114.699 115.700 0.091 0.000 2.428 16 S HA -0.122 4.346 4.470 -0.003 0.000 0.230 16 S C 1.656 176.275 174.600 0.031 0.000 1.014 16 S CA 0.234 58.466 58.200 0.053 0.000 0.957 16 S CB -0.453 62.766 63.200 0.032 0.000 0.784 16 S HN 0.466 nan 8.310 nan 0.000 0.499 17 C N 0.551 119.865 119.300 0.023 0.000 3.019 17 C HA 0.429 4.887 4.460 -0.003 0.000 0.295 17 C C 0.877 175.839 174.990 -0.047 0.000 1.256 17 C CA -0.547 58.426 59.018 -0.074 0.000 1.706 17 C CB -0.817 26.789 27.740 -0.223 0.000 2.153 17 C HN 0.576 nan 8.230 nan 0.000 0.618 18 H N 1.033 120.202 119.070 0.164 0.000 2.567 18 H HA 0.321 4.876 4.556 -0.003 0.000 0.345 18 H C 0.331 175.684 175.328 0.043 0.000 1.169 18 H CA 0.386 56.508 56.048 0.124 0.000 1.227 18 H CB 1.356 31.146 29.762 0.047 0.000 1.607 18 H HN 0.246 nan 8.280 nan 0.000 0.534 19 T N -0.543 113.934 114.554 -0.129 0.000 2.734 19 T HA 0.018 4.366 4.350 -0.003 0.000 0.314 19 T C -1.619 172.978 174.700 -0.171 0.000 1.057 19 T CA -1.225 60.555 62.100 -0.534 0.000 1.047 19 T CB 0.434 68.997 68.868 -0.509 0.000 0.991 19 T HN 0.299 nan 8.240 nan 0.000 0.540 20 P HA -0.083 nan 4.420 nan 0.000 0.216 20 P C 1.326 178.592 177.300 -0.057 0.000 1.150 20 P CA 1.207 64.269 63.100 -0.062 0.000 0.837 20 P CB -0.045 31.625 31.700 -0.051 0.000 0.786 21 D N -2.072 118.281 120.400 -0.078 0.000 2.333 21 D HA 0.012 4.650 4.640 -0.003 0.000 0.208 21 D C 1.516 177.775 176.300 -0.067 0.000 0.984 21 D CA 1.197 55.160 54.000 -0.061 0.000 0.873 21 D CB -0.330 40.437 40.800 -0.056 0.000 0.935 21 D HN 0.257 nan 8.370 nan 0.000 0.521 22 G N 0.730 109.486 108.800 -0.074 0.000 2.254 22 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.225 22 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.225 22 G C 0.287 175.146 174.900 -0.068 0.000 1.003 22 G CA 0.454 45.492 45.100 -0.103 0.000 0.622 22 G HN 0.712 nan 8.290 nan 0.000 0.507 23 E N 1.781 121.952 120.200 -0.049 0.000 2.415 23 E HA 0.503 4.852 4.350 -0.003 0.000 0.262 23 E C 0.722 177.335 176.600 0.021 0.000 1.038 23 E CA -0.120 56.270 56.400 -0.017 0.000 0.921 23 E CB 0.818 30.506 29.700 -0.021 0.000 0.950 23 E HN 0.893 nan 8.360 nan 0.000 0.438 24 L N 3.124 124.379 121.223 0.053 0.000 2.453 24 L HA 0.091 4.429 4.340 -0.003 0.000 0.272 24 L C 2.249 179.136 176.870 0.027 0.000 1.182 24 L CA 0.395 55.275 54.840 0.066 0.000 0.858 24 L CB 0.655 42.757 42.059 0.072 0.000 1.120 24 L HN 0.982 nan 8.230 nan 0.000 0.474 25 S N 2.237 117.949 115.700 0.021 0.000 2.359 25 S HA -0.136 4.332 4.470 -0.003 0.000 0.224 25 S C 0.495 175.113 174.600 0.030 0.000 1.035 25 S CA 1.303 59.514 58.200 0.018 0.000 1.018 25 S CB -0.391 62.855 63.200 0.076 0.000 0.876 25 S HN 0.928 nan 8.310 nan 0.000 0.448 26 N N -1.150 117.575 118.700 0.042 0.000 3.373 26 N HA 0.243 4.981 4.740 -0.003 0.000 0.275 26 N C -1.054 174.511 175.510 0.092 0.000 1.489 26 N CA -0.268 52.812 53.050 0.050 0.000 0.872 26 N CB -0.269 38.249 38.487 0.051 0.000 1.555 26 N HN -0.164 nan 8.380 nan 0.000 0.500 27 D N -0.563 119.917 120.400 0.133 0.000 2.347 27 D HA 0.035 4.673 4.640 -0.003 0.000 0.215 27 D C 0.412 176.854 176.300 0.236 0.000 0.976 27 D CA 0.906 55.054 54.000 0.248 0.000 0.884 27 D CB -0.045 40.886 40.800 0.218 0.000 0.915 27 D HN 0.474 nan 8.370 nan 0.000 0.526 28 S N 0.040 115.822 115.700 0.137 0.000 2.558 28 S HA 0.093 4.561 4.470 -0.003 0.000 0.217 28 S C 1.199 175.829 174.600 0.051 0.000 0.975 28 S CA -0.163 58.104 58.200 0.111 0.000 0.912 28 S CB 0.387 63.646 63.200 0.099 0.000 0.776 28 S HN 0.292 nan 8.310 nan 0.000 0.526 29 L N 1.608 122.833 121.223 0.003 0.000 3.678 29 L HA -0.271 4.067 4.340 -0.003 0.000 0.425 29 L C 1.265 178.141 176.870 0.009 0.000 1.240 29 L CA 0.156 54.964 54.840 -0.054 0.000 0.876 29 L CB -2.468 39.475 42.059 -0.193 0.000 1.766 29 L HN 0.264 nan 8.230 nan 0.000 0.917 30 T N -1.534 113.050 114.554 0.051 0.000 2.635 30 T HA -0.282 4.066 4.350 -0.003 0.000 0.267 30 T C 1.423 176.161 174.700 0.063 0.000 1.040 30 T CA 2.230 64.366 62.100 0.060 0.000 1.156 30 T CB -0.213 68.701 68.868 0.077 0.000 0.863 30 T HN 0.611 nan 8.240 nan 0.000 0.430 31 Y N 1.974 122.263 120.300 -0.018 0.000 2.114 31 Y HA -0.192 4.356 4.550 -0.003 0.000 0.284 31 Y C 2.407 178.277 175.900 -0.050 0.000 1.143 31 Y CA 1.757 59.842 58.100 -0.024 0.000 1.135 31 Y CB -0.189 38.262 38.460 -0.015 0.000 0.980 31 Y HN 0.192 nan 8.280 nan 0.000 0.499 32 E N 0.295 120.577 120.200 0.136 0.000 2.058 32 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 32 E C 1.938 178.480 176.600 -0.097 0.000 0.997 32 E CA 1.588 57.984 56.400 -0.007 0.000 0.801 32 E CB -0.377 29.281 29.700 -0.071 0.000 0.746 32 E HN 0.478 nan 8.360 nan 0.000 0.450 33 N N -0.150 118.509 118.700 -0.068 0.000 2.166 33 N HA -0.097 4.641 4.740 -0.003 0.000 0.186 33 N C 1.655 177.113 175.510 -0.086 0.000 1.019 33 N CA 1.444 54.458 53.050 -0.060 0.000 0.856 33 N CB -0.227 38.248 38.487 -0.021 0.000 0.993 33 N HN 0.176 nan 8.380 nan 0.000 0.426 34 T N 1.889 116.365 114.554 -0.130 0.000 2.759 34 T HA -0.110 4.238 4.350 -0.003 0.000 0.269 34 T C 1.790 176.367 174.700 -0.205 0.000 1.042 34 T CA 1.042 63.040 62.100 -0.170 0.000 1.140 34 T CB -0.016 68.715 68.868 -0.228 0.000 0.864 34 T HN 0.237 nan 8.240 nan 0.000 0.455 35 Q N 0.511 120.153 119.800 -0.263 0.000 2.119 35 Q HA -0.014 4.324 4.340 -0.003 0.000 0.201 35 Q C 2.789 178.720 176.000 -0.114 0.000 0.972 35 Q CA 0.960 56.638 55.803 -0.209 0.000 0.847 35 Q CB -1.319 27.289 28.738 -0.218 0.000 0.903 35 Q HN 0.613 nan 8.270 nan 0.000 0.433 36 C N 0.102 119.353 119.300 -0.081 0.000 2.413 36 C HA -0.079 4.379 4.460 -0.003 0.000 0.276 36 C C 2.830 177.846 174.990 0.043 0.000 1.236 36 C CA 0.549 59.572 59.018 0.007 0.000 1.735 36 C CB -1.217 26.518 27.740 -0.007 0.000 2.031 36 C HN 0.241 nan 8.230 nan 0.000 0.474 37 V N 2.217 122.126 119.914 -0.010 0.000 2.490 37 V HA -0.191 3.927 4.120 -0.003 0.000 0.250 37 V C 2.750 178.826 176.094 -0.032 0.000 1.061 37 V CA 2.357 64.653 62.300 -0.006 0.000 1.064 37 V CB -0.968 30.842 31.823 -0.023 0.000 0.670 37 V HN 0.796 nan 8.190 nan 0.000 0.461 38 S N -0.782 114.879 115.700 -0.064 0.000 2.383 38 S HA -0.257 4.211 4.470 -0.003 0.000 0.229 38 S C 1.849 176.397 174.600 -0.086 0.000 1.030 38 S CA 2.024 60.178 58.200 -0.077 0.000 1.002 38 S CB -0.868 62.274 63.200 -0.097 0.000 0.829 38 S HN 0.596 nan 8.310 nan 0.000 0.467 39 C N 0.092 119.324 119.300 -0.114 0.000 2.558 39 C HA 0.369 4.827 4.460 -0.003 0.000 0.288 39 C C 2.319 177.133 174.990 -0.292 0.000 1.338 39 C CA -0.069 58.823 59.018 -0.210 0.000 1.760 39 C CB -1.050 26.514 27.740 -0.293 0.000 2.159 39 C HN 0.659 nan 8.230 nan 0.000 0.518 40 H N 0.268 119.314 119.070 -0.041 0.000 2.648 40 H HA 0.306 4.860 4.556 -0.003 0.000 0.265 40 H C 1.367 176.656 175.328 -0.065 0.000 0.961 40 H CA 1.263 57.279 56.048 -0.053 0.000 1.185 40 H CB 0.353 30.072 29.762 -0.071 0.000 1.449 40 H HN 0.547 nan 8.280 nan 0.000 0.523 41 G N 1.073 109.894 108.800 0.035 0.000 2.712 41 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.683 41 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.683 41 G C 0.336 175.237 174.900 0.003 0.000 1.320 41 G CA -0.280 44.822 45.100 0.003 0.000 0.847 41 G HN 0.374 nan 8.290 nan 0.000 0.553 42 T N -1.282 113.267 114.554 -0.007 0.000 2.701 42 T HA 0.388 4.736 4.350 -0.003 0.000 0.303 42 T C 1.872 176.565 174.700 -0.012 0.000 1.030 42 T CA 0.585 62.683 62.100 -0.003 0.000 1.010 42 T CB 0.721 69.590 68.868 0.001 0.000 1.007 42 T HN 1.599 nan 8.240 nan 0.000 0.532 43 L N 1.177 122.402 121.223 0.004 0.000 2.042 43 L HA 0.020 4.358 4.340 -0.003 0.000 0.210 43 L C 2.804 179.675 176.870 0.003 0.000 1.076 43 L CA 2.367 57.215 54.840 0.014 0.000 0.749 43 L CB -1.496 40.592 42.059 0.049 0.000 0.893 43 L HN 0.933 nan 8.230 nan 0.000 0.432 44 A N -1.116 121.706 122.820 0.004 0.000 1.933 44 A HA -0.223 4.096 4.320 -0.003 0.000 0.218 44 A C 2.162 179.735 177.584 -0.018 0.000 1.175 44 A CA 1.724 53.761 52.037 0.001 0.000 0.628 44 A CB -0.557 18.445 19.000 0.004 0.000 0.814 44 A HN 0.579 nan 8.150 nan 0.000 0.444 45 E N -0.412 119.773 120.200 -0.026 0.000 2.051 45 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 45 E C 1.963 178.523 176.600 -0.066 0.000 0.991 45 E CA 1.447 57.826 56.400 -0.036 0.000 0.799 45 E CB -0.253 29.432 29.700 -0.026 0.000 0.748 45 E HN 0.389 nan 8.360 nan 0.000 0.449 46 V N 1.245 121.092 119.914 -0.113 0.000 2.407 46 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 46 V C 2.288 178.240 176.094 -0.238 0.000 1.055 46 V CA 1.648 63.805 62.300 -0.237 0.000 1.049 46 V CB -0.751 30.806 31.823 -0.444 0.000 0.662 46 V HN 0.326 nan 8.190 nan 0.000 0.455 47 A N -0.427 122.324 122.820 -0.114 0.000 1.978 47 A HA -0.231 4.087 4.320 -0.003 0.000 0.220 47 A C 2.178 179.751 177.584 -0.019 0.000 1.170 47 A CA 1.646 53.691 52.037 0.013 0.000 0.636 47 A CB -0.418 18.614 19.000 0.055 0.000 0.810 47 A HN 0.510 nan 8.150 nan 0.000 0.448 48 E N -0.414 119.761 120.200 -0.043 0.000 2.209 48 E HA -0.147 4.201 4.350 -0.003 0.000 0.196 48 E C 2.113 178.680 176.600 -0.056 0.000 0.993 48 E CA 1.702 58.075 56.400 -0.045 0.000 0.819 48 E CB -0.495 29.180 29.700 -0.040 0.000 0.745 48 E HN 0.850 nan 8.360 nan 0.000 0.477 49 T N -2.149 112.366 114.554 -0.064 0.000 3.100 49 T HA 0.011 4.359 4.350 -0.003 0.000 0.253 49 T C 1.298 175.961 174.700 -0.062 0.000 1.118 49 T CA 0.894 62.955 62.100 -0.065 0.000 1.058 49 T CB -0.065 68.764 68.868 -0.066 0.000 0.953 49 T HN 0.042 nan 8.240 nan 0.000 0.515 50 T N -1.345 113.189 114.554 -0.034 0.000 3.415 50 T HA 0.477 4.825 4.350 -0.003 0.000 0.282 50 T C -0.246 174.404 174.700 -0.083 0.000 1.007 50 T CA -0.827 61.270 62.100 -0.005 0.000 0.958 50 T CB 0.058 69.057 68.868 0.218 0.000 1.171 50 T HN 0.046 nan 8.240 nan 0.000 0.500 51 K N 2.264 122.563 120.400 -0.168 0.000 2.350 51 K HA 0.349 4.667 4.320 -0.003 0.000 0.279 51 K C 0.123 176.452 176.600 -0.451 0.000 1.027 51 K CA -0.233 55.920 56.287 -0.224 0.000 0.969 51 K CB 0.318 32.711 32.500 -0.177 0.000 0.954 51 K HN 0.474 nan 8.250 nan 0.000 0.474 52 H N 1.336 120.170 119.070 -0.393 0.000 2.771 52 H HA 0.132 4.687 4.556 -0.003 0.000 0.367 52 H C 0.404 175.477 175.328 -0.425 0.000 1.172 52 H CA -0.626 55.113 56.048 -0.515 0.000 1.186 52 H CB 1.779 30.910 29.762 -1.051 0.000 1.790 52 H HN 0.676 nan 8.280 nan 0.000 0.556 53 E N 0.216 120.255 120.200 -0.268 0.000 2.049 53 E HA -0.186 4.162 4.350 -0.003 0.000 0.198 53 E C 0.473 176.724 176.600 -0.583 0.000 1.007 53 E CA 1.310 57.432 56.400 -0.464 0.000 0.809 53 E CB 0.108 29.413 29.700 -0.658 0.000 0.749 53 E HN 0.491 nan 8.360 nan 0.000 0.450 54 H N -1.907 117.157 119.070 -0.010 0.000 2.672 54 H HA 0.172 4.726 4.556 -0.003 0.000 0.277 54 H C -0.493 174.855 175.328 0.034 0.000 1.074 54 H CA 0.111 56.183 56.048 0.040 0.000 1.173 54 H CB 0.270 30.100 29.762 0.113 0.000 1.558 54 H HN 0.232 nan 8.280 nan 0.000 0.539 55 Y N -1.303 118.899 120.300 -0.162 0.000 2.677 55 Y HA 0.473 5.021 4.550 -0.003 0.000 0.334 55 Y C -1.652 174.142 175.900 -0.177 0.000 1.196 55 Y CA -1.407 56.470 58.100 -0.372 0.000 1.059 55 Y CB 1.390 39.228 38.460 -1.036 0.000 1.315 55 Y HN -0.086 nan 8.280 nan 0.000 0.455 56 N N 0.335 119.008 118.700 -0.045 0.000 2.537 56 N HA 0.514 5.252 4.740 -0.003 0.000 0.281 56 N C -0.022 175.529 175.510 0.067 0.000 1.097 56 N CA 0.064 53.139 53.050 0.041 0.000 0.964 56 N CB 2.129 40.613 38.487 -0.004 0.000 1.588 56 N HN 1.029 nan 8.380 nan 0.000 0.511 57 A N 2.037 124.892 122.820 0.057 0.000 1.940 57 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 57 A C 0.997 178.300 177.584 -0.469 0.000 1.176 57 A CA 1.531 53.337 52.037 -0.384 0.000 0.631 57 A CB -0.653 17.794 19.000 -0.921 0.000 0.814 57 A HN 0.852 nan 8.150 nan 0.000 0.446 58 H N -1.464 117.568 119.070 -0.064 0.000 2.529 58 H HA 0.592 5.146 4.556 -0.003 0.000 0.277 58 H C 0.233 175.528 175.328 -0.056 0.000 1.004 58 H CA 0.457 56.469 56.048 -0.059 0.000 1.167 58 H CB 0.253 29.993 29.762 -0.036 0.000 1.445 58 H HN 0.465 nan 8.280 nan 0.000 0.554 59 A N 1.037 123.859 122.820 0.003 0.000 2.679 59 A HA 0.545 4.863 4.320 -0.003 0.000 0.288 59 A C -0.296 177.255 177.584 -0.055 0.000 1.160 59 A CA -0.475 51.556 52.037 -0.010 0.000 0.763 59 A CB 0.539 19.543 19.000 0.007 0.000 1.270 59 A HN 0.260 nan 8.150 nan 0.000 0.417 60 S N 0.951 116.592 115.700 -0.098 0.000 2.806 60 S HA 0.560 5.028 4.470 -0.003 0.000 0.306 60 S C 0.654 175.206 174.600 -0.080 0.000 1.167 60 S CA 0.055 58.153 58.200 -0.171 0.000 0.847 60 S CB 0.397 63.327 63.200 -0.451 0.000 1.216 60 S HN 1.105 nan 8.310 nan 0.000 0.532 61 H N -0.591 118.519 119.070 0.068 0.000 2.559 61 H HA 0.343 4.897 4.556 -0.003 0.000 0.273 61 H C -0.172 175.320 175.328 0.273 0.000 1.000 61 H CA -0.012 56.126 56.048 0.149 0.000 1.195 61 H CB -0.564 29.293 29.762 0.159 0.000 1.368 61 H HN 0.293 nan 8.280 nan 0.000 0.592 62 F N 3.868 123.710 119.950 -0.180 0.000 2.578 62 F HA 0.149 4.674 4.527 -0.003 0.000 0.381 62 F C -1.512 174.248 175.800 -0.066 0.000 1.069 62 F CA -3.321 54.626 58.000 -0.089 0.000 1.231 62 F CB 0.159 39.070 39.000 -0.149 0.000 1.086 62 F HN 0.219 nan 8.300 nan 0.000 0.564 63 P HA 0.484 nan 4.420 nan 0.000 0.279 63 P C 0.153 177.332 177.300 -0.201 0.000 1.276 63 P CA 0.068 63.138 63.100 -0.051 0.000 0.801 63 P CB 1.461 33.121 31.700 -0.066 0.000 1.127 64 G N 0.672 109.250 108.800 -0.370 0.000 2.681 64 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.220 64 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.220 64 G C -1.078 173.576 174.900 -0.409 0.000 1.353 64 G CA -0.533 44.052 45.100 -0.859 0.000 0.872 64 G HN 0.610 nan 8.290 nan 0.000 0.557 65 E N -0.193 119.792 120.200 -0.358 0.000 2.103 65 E HA 0.437 4.785 4.350 -0.003 0.000 0.254 65 E C 0.029 176.606 176.600 -0.039 0.000 0.940 65 E CA -0.629 55.727 56.400 -0.073 0.000 0.771 65 E CB 1.614 31.349 29.700 0.059 0.000 1.153 65 E HN 0.467 nan 8.360 nan 0.000 0.428 66 V N 2.946 122.849 119.914 -0.018 0.000 2.450 66 V HA 0.084 4.202 4.120 -0.003 0.000 0.281 66 V C 0.699 176.814 176.094 0.035 0.000 1.019 66 V CA -0.184 62.124 62.300 0.013 0.000 1.062 66 V CB 0.414 32.267 31.823 0.050 0.000 0.979 66 V HN 0.678 nan 8.190 nan 0.000 0.477 67 A N 4.727 127.571 122.820 0.039 0.000 2.462 67 A HA 0.133 4.451 4.320 -0.003 0.000 0.243 67 A C 1.436 179.065 177.584 0.075 0.000 1.076 67 A CA -0.082 51.986 52.037 0.052 0.000 0.773 67 A CB 0.082 19.113 19.000 0.053 0.000 1.010 67 A HN 1.049 nan 8.150 nan 0.000 0.493 68 C N 0.767 120.116 119.300 0.083 0.000 2.413 68 C HA -0.141 4.317 4.460 -0.003 0.000 0.276 68 C C 2.734 177.828 174.990 0.173 0.000 1.248 68 C CA 1.610 60.714 59.018 0.143 0.000 1.742 68 C CB -1.745 26.043 27.740 0.081 0.000 2.017 68 C HN 0.971 nan 8.230 nan 0.000 0.481 69 T N -1.008 113.608 114.554 0.104 0.000 3.163 69 T HA -0.044 4.304 4.350 -0.003 0.000 0.260 69 T C 1.443 176.225 174.700 0.138 0.000 1.156 69 T CA 1.239 63.405 62.100 0.109 0.000 1.072 69 T CB -0.446 68.441 68.868 0.031 0.000 0.937 69 T HN 0.491 nan 8.240 nan 0.000 0.528 70 S N 0.241 116.013 115.700 0.121 0.000 2.419 70 S HA -0.053 4.416 4.470 -0.003 0.000 0.233 70 S C 1.842 176.537 174.600 0.158 0.000 1.016 70 S CA 1.102 59.379 58.200 0.128 0.000 0.974 70 S CB -0.363 62.873 63.200 0.060 0.000 0.786 70 S HN 0.784 nan 8.310 nan 0.000 0.492 71 C N -1.118 118.236 119.300 0.089 0.000 3.276 71 C HA 0.262 4.720 4.460 -0.003 0.000 0.512 71 C C 0.428 175.380 174.990 -0.064 0.000 1.376 71 C CA -0.596 58.423 59.018 0.002 0.000 2.319 71 C CB -0.343 27.287 27.740 -0.184 0.000 3.330 71 C HN 0.496 nan 8.230 nan 0.000 0.596 72 H N 1.964 121.083 119.070 0.082 0.000 2.787 72 H HA 0.363 4.918 4.556 -0.003 0.000 0.275 72 H C -0.007 175.361 175.328 0.067 0.000 1.183 72 H CA 0.276 56.368 56.048 0.075 0.000 1.290 72 H CB 0.760 30.551 29.762 0.049 0.000 1.438 72 H HN 0.282 nan 8.280 nan 0.000 0.487 73 S N 1.099 116.907 115.700 0.179 0.000 2.614 73 S HA 0.296 4.764 4.470 -0.003 0.000 0.265 73 S C 1.312 175.960 174.600 0.080 0.000 1.303 73 S CA -0.101 58.183 58.200 0.139 0.000 1.000 73 S CB 1.625 64.917 63.200 0.154 0.000 0.935 73 S HN 0.791 nan 8.310 nan 0.000 0.551 74 A N 1.004 123.832 122.820 0.014 0.000 1.920 74 A HA 0.104 4.422 4.320 -0.003 0.000 0.209 74 A C 1.305 178.753 177.584 -0.228 0.000 1.229 74 A CA 0.356 52.296 52.037 -0.162 0.000 0.671 74 A CB -0.436 18.376 19.000 -0.312 0.000 0.886 74 A HN 0.870 nan 8.150 nan 0.000 0.461 75 H N 0.307 119.410 119.070 0.055 0.000 2.529 75 H HA 0.187 4.742 4.556 -0.003 0.000 0.277 75 H C -0.386 174.969 175.328 0.044 0.000 1.004 75 H CA 0.813 56.888 56.048 0.046 0.000 1.167 75 H CB 0.213 30.014 29.762 0.065 0.000 1.445 75 H HN 0.812 nan 8.280 nan 0.000 0.554 76 E N 0.137 120.418 120.200 0.135 0.000 2.413 76 E HA 0.376 4.724 4.350 -0.003 0.000 0.277 76 E C -0.929 175.734 176.600 0.105 0.000 0.958 76 E CA -1.045 55.420 56.400 0.110 0.000 0.779 76 E CB 2.074 31.840 29.700 0.110 0.000 1.278 76 E HN -0.134 nan 8.360 nan 0.000 0.456 77 K N 0.705 121.171 120.400 0.109 0.000 2.336 77 K HA 0.256 4.574 4.320 -0.003 0.000 0.262 77 K C -0.197 176.473 176.600 0.117 0.000 0.992 77 K CA 0.381 56.753 56.287 0.141 0.000 0.927 77 K CB 0.747 33.325 32.500 0.130 0.000 0.956 77 K HN 0.696 nan 8.250 nan 0.000 0.495 78 S N 0.857 116.632 115.700 0.125 0.000 2.685 78 S HA 0.601 5.069 4.470 -0.003 0.000 0.282 78 S C -0.674 173.980 174.600 0.090 0.000 1.159 78 S CA -1.143 57.117 58.200 0.099 0.000 0.833 78 S CB 1.222 64.491 63.200 0.116 0.000 1.151 78 S HN 0.440 nan 8.310 nan 0.000 0.485 79 M N 1.408 121.075 119.600 0.111 0.000 2.508 79 M HA 0.491 4.969 4.480 -0.003 0.000 0.327 79 M C -1.113 175.334 176.300 0.245 0.000 1.160 79 M CA -0.960 54.454 55.300 0.190 0.000 0.980 79 M CB 2.044 34.757 32.600 0.189 0.000 1.693 79 M HN 0.487 nan 8.290 nan 0.000 0.452 80 V N 2.568 122.621 119.914 0.232 0.000 2.427 80 V HA -0.014 4.105 4.120 -0.003 0.000 0.268 80 V C 0.532 176.735 176.094 0.182 0.000 1.046 80 V CA 0.017 62.381 62.300 0.108 0.000 0.970 80 V CB 0.244 32.069 31.823 0.004 0.000 1.001 80 V HN 0.802 nan 8.190 nan 0.000 0.476 81 Y N 3.686 124.012 120.300 0.042 0.000 2.207 81 Y HA -0.271 4.277 4.550 -0.003 0.000 0.287 81 Y C 2.369 178.103 175.900 -0.277 0.000 1.156 81 Y CA 2.391 60.443 58.100 -0.079 0.000 1.182 81 Y CB 0.014 38.531 38.460 0.094 0.000 0.979 81 Y HN 0.689 nan 8.280 nan 0.000 0.521 82 C N 0.307 119.622 119.300 0.025 0.000 2.403 82 C HA -0.212 4.246 4.460 -0.003 0.000 0.282 82 C C 2.005 176.979 174.990 -0.026 0.000 1.297 82 C CA 1.106 60.174 59.018 0.084 0.000 1.785 82 C CB -1.114 26.805 27.740 0.298 0.000 1.963 82 C HN 0.550 nan 8.230 nan 0.000 0.507 83 D N 1.235 121.557 120.400 -0.129 0.000 2.350 83 D HA -0.061 4.577 4.640 -0.003 0.000 0.216 83 D C 2.132 178.090 176.300 -0.570 0.000 0.968 83 D CA 1.349 55.244 54.000 -0.176 0.000 0.894 83 D CB -0.324 40.502 40.800 0.043 0.000 0.909 83 D HN 0.688 nan 8.370 nan 0.000 0.520 84 S N -1.447 113.584 115.700 -1.115 0.000 2.515 84 S HA -0.059 4.410 4.470 -0.003 0.000 0.231 84 S C 1.798 176.062 174.600 -0.560 0.000 0.987 84 S CA 0.241 57.695 58.200 -1.245 0.000 0.936 84 S CB -0.081 62.171 63.200 -1.581 0.000 0.766 84 S HN 0.282 nan 8.310 nan 0.000 0.528 85 C N -0.070 118.961 119.300 -0.449 0.000 3.480 85 C HA 0.456 4.914 4.460 -0.003 0.000 0.480 85 C C 0.557 175.235 174.990 -0.519 0.000 1.410 85 C CA -0.451 58.303 59.018 -0.439 0.000 2.172 85 C CB -0.356 27.081 27.740 -0.506 0.000 3.162 85 C HN 0.581 nan 8.230 nan 0.000 0.635 86 H N -0.257 118.637 119.070 -0.293 0.000 2.797 86 H HA 0.411 4.965 4.556 -0.003 0.000 0.362 86 H C -0.628 174.412 175.328 -0.479 0.000 1.183 86 H CA -0.167 55.579 56.048 -0.502 0.000 1.197 86 H CB 1.531 30.771 29.762 -0.870 0.000 1.835 86 H HN -0.092 nan 8.280 nan 0.000 0.567 87 S N 1.515 116.937 115.700 -0.463 0.000 2.272 87 S HA 0.251 4.719 4.470 -0.003 0.000 0.207 87 S C -0.196 174.123 174.600 -0.468 0.000 1.336 87 S CA -0.511 57.487 58.200 -0.336 0.000 1.259 87 S CB -0.598 62.470 63.200 -0.220 0.000 1.130 87 S HN 0.279 nan 8.310 nan 0.000 0.444 88 F N 1.668 121.324 119.950 -0.489 0.000 2.490 88 F HA 0.155 4.681 4.527 -0.003 0.000 0.336 88 F C 1.151 176.456 175.800 -0.824 0.000 1.178 88 F CA -0.567 56.839 58.000 -0.990 0.000 1.301 88 F CB 0.432 38.350 39.000 -1.804 0.000 1.175 88 F HN 0.134 nan 8.300 nan 0.000 0.593 89 D N 2.626 122.723 120.400 -0.506 0.000 2.402 89 D HA 0.181 4.819 4.640 -0.003 0.000 0.235 89 D C -1.042 175.169 176.300 -0.149 0.000 1.226 89 D CA 0.375 54.252 54.000 -0.206 0.000 0.918 89 D CB -0.503 40.258 40.800 -0.066 0.000 1.043 89 D HN 0.222 nan 8.370 nan 0.000 0.506 90 F N 1.832 121.824 119.950 0.071 0.000 2.561 90 F HA 0.357 4.883 4.527 -0.003 0.000 0.321 90 F C 1.171 177.011 175.800 0.068 0.000 1.065 90 F CA -1.108 56.945 58.000 0.089 0.000 0.934 90 F CB 1.778 40.822 39.000 0.074 0.000 1.215 90 F HN 0.200 nan 8.300 nan 0.000 0.471 91 N N 3.460 122.341 118.700 0.302 0.000 2.679 91 N HA 0.187 4.925 4.740 -0.003 0.000 0.302 91 N C -1.021 174.532 175.510 0.072 0.000 1.941 91 N CA -0.220 52.916 53.050 0.144 0.000 0.875 91 N CB 0.547 39.101 38.487 0.112 0.000 1.278 91 N HN 0.606 nan 8.380 nan 0.000 0.490 92 M N 2.030 121.658 119.600 0.046 0.000 2.238 92 M HA 0.262 4.740 4.480 -0.003 0.000 0.350 92 M C -2.219 174.049 176.300 -0.054 0.000 1.321 92 M CA -0.901 54.394 55.300 -0.009 0.000 1.097 92 M CB 0.574 33.126 32.600 -0.081 0.000 1.713 92 M HN 0.110 nan 8.290 nan 0.000 0.455 93 P HA -0.016 nan 4.420 nan 0.000 0.266 93 P C -1.231 175.870 177.300 -0.331 0.000 1.195 93 P CA 0.393 63.251 63.100 -0.402 0.000 0.768 93 P CB 0.039 31.487 31.700 -0.419 0.000 0.838 94 Y N -1.656 118.656 120.300 0.021 0.000 3.589 94 Y HA -0.204 4.344 4.550 -0.003 0.000 0.218 94 Y C 0.909 176.837 175.900 0.047 0.000 1.234 94 Y CA 0.326 58.450 58.100 0.040 0.000 1.576 94 Y CB -2.588 35.905 38.460 0.055 0.000 1.487 94 Y HN 0.429 nan 8.280 nan 0.000 0.616 95 A N 0.924 123.784 122.820 0.066 0.000 2.304 95 A HA 0.738 5.056 4.320 -0.003 0.000 0.271 95 A C 0.574 178.206 177.584 0.080 0.000 1.091 95 A CA 0.055 52.134 52.037 0.071 0.000 0.812 95 A CB 0.855 19.883 19.000 0.046 0.000 1.056 95 A HN 0.430 nan 8.150 nan 0.000 0.489 96 K N 0.524 120.972 120.400 0.079 0.000 2.512 96 K HA 0.549 4.867 4.320 -0.003 0.000 0.263 96 K C -0.737 175.908 176.600 0.074 0.000 0.966 96 K CA -0.926 55.400 56.287 0.064 0.000 0.851 96 K CB 1.455 33.983 32.500 0.046 0.000 1.395 96 K HN 0.529 nan 8.250 nan 0.000 0.440 97 K N 1.886 122.324 120.400 0.063 0.000 2.485 97 K HA -0.061 4.257 4.320 -0.003 0.000 0.277 97 K C -0.567 176.091 176.600 0.098 0.000 0.990 97 K CA -0.541 55.800 56.287 0.090 0.000 0.994 97 K CB 0.486 33.022 32.500 0.060 0.000 0.906 97 K HN 0.641 nan 8.250 nan 0.000 0.488 98 W N 7.082 128.384 121.300 0.003 0.000 2.264 98 W HA 0.174 4.832 4.660 -0.003 0.000 0.331 98 W C -1.447 175.061 176.519 -0.018 0.000 1.364 98 W CA -0.138 57.198 57.345 -0.014 0.000 1.253 98 W CB 0.256 29.695 29.460 -0.034 0.000 1.215 98 W HN 0.424 nan 8.180 nan 0.000 0.561 99 L N 7.571 128.295 121.223 -0.833 0.000 2.562 99 L HA 0.256 4.594 4.340 -0.003 0.000 0.266 99 L C -0.935 175.467 176.870 -0.780 0.000 0.949 99 L CA -0.770 53.723 54.840 -0.578 0.000 0.879 99 L CB 1.926 43.824 42.059 -0.268 0.000 1.278 99 L HN 0.451 nan 8.230 nan 0.000 0.404 100 R N 2.642 122.828 120.500 -0.524 0.000 2.229 100 R HA 0.418 4.756 4.340 -0.003 0.000 0.332 100 R C -1.221 174.983 176.300 -0.161 0.000 0.989 100 R CA -0.110 55.788 56.100 -0.337 0.000 0.842 100 R CB 0.883 31.149 30.300 -0.056 0.000 1.119 100 R HN 0.521 nan 8.270 nan 0.000 0.456 101 D N 2.637 122.945 120.400 -0.154 0.000 2.405 101 D HA 0.104 4.742 4.640 -0.003 0.000 0.264 101 D C -1.367 174.891 176.300 -0.070 0.000 1.240 101 D CA -0.266 53.680 54.000 -0.090 0.000 0.893 101 D CB 0.554 41.300 40.800 -0.090 0.000 1.198 101 D HN 0.629 nan 8.370 nan 0.000 0.514 102 E N 2.776 122.949 120.200 -0.045 0.000 2.174 102 E HA 0.423 4.771 4.350 -0.003 0.000 0.282 102 E C -2.074 174.512 176.600 -0.024 0.000 0.992 102 E CA -2.046 54.334 56.400 -0.034 0.000 0.803 102 E CB 0.952 30.643 29.700 -0.014 0.000 1.090 102 E HN 0.167 nan 8.360 nan 0.000 0.396 103 P HA -0.015 nan 4.420 nan 0.000 0.267 103 P C -0.505 176.789 177.300 -0.010 0.000 1.200 103 P CA -0.108 62.983 63.100 -0.016 0.000 0.772 103 P CB 0.492 32.185 31.700 -0.011 0.000 0.855 104 T N -0.806 113.743 114.554 -0.009 0.000 2.849 104 T HA 0.183 4.531 4.350 -0.003 0.000 0.284 104 T C 1.504 176.201 174.700 -0.004 0.000 1.004 104 T CA -0.704 61.390 62.100 -0.010 0.000 1.021 104 T CB 0.335 69.193 68.868 -0.017 0.000 1.013 104 T HN 0.080 nan 8.240 nan 0.000 0.527 105 I N 1.170 121.736 120.570 -0.007 0.000 2.208 105 I HA -0.171 3.997 4.170 -0.003 0.000 0.245 105 I C 2.947 179.064 176.117 -0.001 0.000 1.097 105 I CA 1.813 63.114 61.300 0.001 0.000 1.363 105 I CB -2.138 35.857 38.000 -0.009 0.000 1.051 105 I HN 0.911 nan 8.210 nan 0.000 0.413 106 A N 0.507 123.319 122.820 -0.013 0.000 1.883 106 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 106 A C 2.236 179.814 177.584 -0.009 0.000 1.186 106 A CA 1.732 53.759 52.037 -0.017 0.000 0.624 106 A CB -0.700 18.285 19.000 -0.025 0.000 0.822 106 A HN 0.504 nan 8.150 nan 0.000 0.444 107 E N -0.196 120.000 120.200 -0.006 0.000 2.204 107 E HA -0.092 4.256 4.350 -0.003 0.000 0.195 107 E C 1.613 178.221 176.600 0.013 0.000 0.990 107 E CA 0.743 57.143 56.400 -0.001 0.000 0.821 107 E CB -0.263 29.436 29.700 -0.002 0.000 0.750 107 E HN 0.615 nan 8.360 nan 0.000 0.477 108 L N 0.413 121.652 121.223 0.027 0.000 2.551 108 L HA -0.045 4.293 4.340 -0.003 0.000 0.228 108 L C 2.299 179.190 176.870 0.035 0.000 1.153 108 L CA 0.105 54.983 54.840 0.064 0.000 0.851 108 L CB -0.328 41.794 42.059 0.105 0.000 0.959 108 L HN 0.154 nan 8.230 nan 0.000 0.451 109 A N 0.070 122.892 122.820 0.003 0.000 2.070 109 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 109 A C 2.127 179.696 177.584 -0.025 0.000 1.159 109 A CA 1.299 53.323 52.037 -0.022 0.000 0.656 109 A CB -0.209 18.776 19.000 -0.025 0.000 0.800 109 A HN 0.180 nan 8.150 nan 0.000 0.453 110 K N 0.559 120.955 120.400 -0.008 0.000 2.515 110 K HA -0.043 4.275 4.320 -0.003 0.000 0.196 110 K C -0.012 176.584 176.600 -0.005 0.000 1.038 110 K CA 0.885 57.168 56.287 -0.006 0.000 0.967 110 K CB -0.012 32.490 32.500 0.003 0.000 0.780 110 K HN 0.380 nan 8.250 nan 0.000 0.483 111 D N -0.284 120.111 120.400 -0.008 0.000 2.460 111 D HA 0.014 4.652 4.640 -0.003 0.000 0.229 111 D C 0.962 177.192 176.300 -0.117 0.000 1.170 111 D CA -0.014 53.971 54.000 -0.026 0.000 0.827 111 D CB 0.526 41.356 40.800 0.050 0.000 0.973 111 D HN -0.156 nan 8.370 nan 0.000 0.496 112 K N 0.865 121.211 120.400 -0.090 0.000 2.015 112 K HA -0.113 4.205 4.320 -0.003 0.000 0.216 112 K C 0.870 177.405 176.600 -0.108 0.000 1.052 112 K CA 0.684 56.910 56.287 -0.102 0.000 0.937 112 K CB -0.618 31.841 32.500 -0.068 0.000 0.719 112 K HN 0.210 nan 8.250 nan 0.000 0.446 113 S N 0.036 115.691 115.700 -0.074 0.000 2.499 113 S HA 0.239 4.707 4.470 -0.003 0.000 0.275 113 S C 0.552 175.111 174.600 -0.069 0.000 1.257 113 S CA 0.515 58.679 58.200 -0.060 0.000 1.050 113 S CB 0.974 64.154 63.200 -0.033 0.000 0.937 113 S HN 0.394 nan 8.310 nan 0.000 0.490 114 E N 3.013 123.166 120.200 -0.078 0.000 3.551 114 E HA -0.210 4.139 4.350 -0.003 0.000 0.133 114 E C 1.295 177.779 176.600 -0.193 0.000 0.669 114 E CA 0.488 56.844 56.400 -0.073 0.000 2.996 114 E CB -1.263 28.419 29.700 -0.029 0.000 1.248 114 E HN 0.723 nan 8.360 nan 0.000 0.753 115 R N 0.823 121.104 120.500 -0.365 0.000 2.073 115 R HA 0.001 4.340 4.340 -0.003 0.000 0.229 115 R C 2.340 178.513 176.300 -0.212 0.000 1.120 115 R CA 1.792 57.617 56.100 -0.458 0.000 0.967 115 R CB -0.177 29.816 30.300 -0.513 0.000 0.862 115 R HN 0.294 nan 8.270 nan 0.000 0.436 116 Q N 0.009 119.717 119.800 -0.154 0.000 2.124 116 Q HA -0.089 4.250 4.340 -0.003 0.000 0.202 116 Q C 2.131 178.099 176.000 -0.052 0.000 0.977 116 Q CA 1.539 57.282 55.803 -0.099 0.000 0.850 116 Q CB -0.062 28.628 28.738 -0.079 0.000 0.901 116 Q HN 0.351 nan 8.270 nan 0.000 0.429 117 A N 0.821 123.624 122.820 -0.029 0.000 1.933 117 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 117 A C 2.234 179.862 177.584 0.072 0.000 1.175 117 A CA 1.530 53.581 52.037 0.022 0.000 0.628 117 A CB -0.693 18.326 19.000 0.031 0.000 0.814 117 A HN 0.399 nan 8.150 nan 0.000 0.444 118 A N -0.770 122.097 122.820 0.079 0.000 1.898 118 A HA 0.052 4.370 4.320 -0.003 0.000 0.216 118 A C 1.935 179.674 177.584 0.259 0.000 1.181 118 A CA 1.529 53.689 52.037 0.204 0.000 0.620 118 A CB -0.472 18.666 19.000 0.231 0.000 0.819 118 A HN 0.377 nan 8.150 nan 0.000 0.442 119 L N -0.521 120.723 121.223 0.035 0.000 2.201 119 L HA -0.028 4.310 4.340 -0.003 0.000 0.212 119 L C 2.736 179.561 176.870 -0.075 0.000 1.105 119 L CA 1.607 56.322 54.840 -0.208 0.000 0.775 119 L CB -0.996 40.898 42.059 -0.275 0.000 0.913 119 L HN 0.413 nan 8.230 nan 0.000 0.440 120 A N -2.116 120.725 122.820 0.034 0.000 2.123 120 A HA 0.071 4.389 4.320 -0.003 0.000 0.214 120 A C 1.518 179.201 177.584 0.164 0.000 1.152 120 A CA 0.317 52.395 52.037 0.069 0.000 0.728 120 A CB -0.270 18.752 19.000 0.037 0.000 0.814 120 A HN 0.360 nan 8.150 nan 0.000 0.464 121 S N -0.341 115.509 115.700 0.250 0.000 2.645 121 S HA 0.556 5.024 4.470 -0.003 0.000 0.266 121 S C 0.633 175.455 174.600 0.369 0.000 1.258 121 S CA -0.199 58.156 58.200 0.258 0.000 0.990 121 S CB 0.997 64.338 63.200 0.234 0.000 0.967 121 S HN 0.703 nan 8.310 nan 0.000 0.556 122 A N 2.677 125.613 122.820 0.194 0.000 2.466 122 A HA 0.394 4.712 4.320 -0.003 0.000 0.238 122 A C -2.198 175.303 177.584 -0.138 0.000 1.074 122 A CA -1.010 51.083 52.037 0.093 0.000 0.774 122 A CB -0.778 18.223 19.000 0.002 0.000 1.015 122 A HN 0.536 nan 8.150 nan 0.000 0.498 123 P HA -0.021 nan 4.420 nan 0.000 0.268 123 P C 0.434 177.440 177.300 -0.489 0.000 1.205 123 P CA 0.206 62.558 63.100 -1.246 0.000 0.771 123 P CB 0.372 31.174 31.700 -1.497 0.000 0.858 124 H N 1.720 120.564 119.070 -0.377 0.000 2.428 124 H HA -0.009 4.545 4.556 -0.003 0.000 0.296 124 H C -0.468 174.751 175.328 -0.182 0.000 1.062 124 H CA 1.214 57.136 56.048 -0.211 0.000 1.350 124 H CB 0.464 30.099 29.762 -0.212 0.000 1.403 124 H HN 0.474 nan 8.280 nan 0.000 0.533 125 D N -0.891 119.461 120.400 -0.080 0.000 2.661 125 D HA 0.266 4.905 4.640 -0.003 0.000 0.228 125 D C -1.075 175.163 176.300 -0.104 0.000 1.183 125 D CA -0.493 53.465 54.000 -0.070 0.000 0.844 125 D CB 2.359 43.196 40.800 0.063 0.000 1.555 125 D HN -0.121 nan 8.370 nan 0.000 0.453 126 T N 0.897 115.406 114.554 -0.076 0.000 2.892 126 T HA 0.585 4.933 4.350 -0.003 0.000 0.311 126 T C -0.380 174.317 174.700 -0.005 0.000 1.033 126 T CA -0.592 61.477 62.100 -0.051 0.000 0.991 126 T CB 0.692 69.523 68.868 -0.061 0.000 0.981 126 T HN 0.332 nan 8.240 nan 0.000 0.457 127 V N 0.514 120.443 119.914 0.026 0.000 3.105 127 V HA 0.685 4.803 4.120 -0.003 0.000 0.311 127 V C -0.141 175.987 176.094 0.056 0.000 1.282 127 V CA -0.766 61.558 62.300 0.039 0.000 1.065 127 V CB 1.865 33.718 31.823 0.048 0.000 1.136 127 V HN 0.459 nan 8.190 nan 0.000 0.469 128 D N -0.205 120.230 120.400 0.058 0.000 2.259 128 D HA 0.248 4.886 4.640 -0.003 0.000 0.216 128 D C 0.267 176.624 176.300 0.096 0.000 0.961 128 D CA 1.316 55.359 54.000 0.072 0.000 0.878 128 D CB 0.985 41.820 40.800 0.058 0.000 1.009 128 D HN 0.379 nan 8.370 nan 0.000 0.490 129 V N 1.101 121.064 119.914 0.081 0.000 2.808 129 V HA 0.309 4.427 4.120 -0.003 0.000 0.308 129 V C -0.461 175.678 176.094 0.075 0.000 1.099 129 V CA -0.870 61.481 62.300 0.085 0.000 0.920 129 V CB 3.032 34.890 31.823 0.057 0.000 1.014 129 V HN -0.265 nan 8.190 nan 0.000 0.425 130 V N 4.537 124.501 119.914 0.083 0.000 2.417 130 V HA 0.529 4.647 4.120 -0.003 0.000 0.291 130 V C -0.294 175.833 176.094 0.055 0.000 1.024 130 V CA -0.606 61.735 62.300 0.069 0.000 0.861 130 V CB 1.969 33.840 31.823 0.079 0.000 0.985 130 V HN 0.615 nan 8.190 nan 0.000 0.436 131 V N 5.683 125.616 119.914 0.033 0.000 2.398 131 V HA 0.422 4.540 4.120 -0.003 0.000 0.286 131 V C -0.157 175.936 176.094 -0.001 0.000 1.026 131 V CA -0.557 61.753 62.300 0.018 0.000 0.868 131 V CB 1.885 33.708 31.823 -0.000 0.000 0.982 131 V HN 0.613 nan 8.190 nan 0.000 0.443 132 V N 4.088 124.006 119.914 0.007 0.000 2.328 132 V HA 0.907 5.025 4.120 -0.003 0.000 0.278 132 V C 0.513 176.599 176.094 -0.013 0.000 1.021 132 V CA 0.181 62.479 62.300 -0.004 0.000 0.838 132 V CB 0.693 32.523 31.823 0.010 0.000 0.999 132 V HN 1.259 nan 8.190 nan 0.000 0.447 133 G N 3.534 112.310 108.800 -0.040 0.000 3.101 133 G HA2 0.033 3.992 3.960 -0.003 0.000 0.672 133 G HA3 0.033 3.992 3.960 -0.003 0.000 0.672 133 G C -0.150 174.685 174.900 -0.108 0.000 1.331 133 G CA -0.296 44.780 45.100 -0.040 0.000 0.925 133 G HN 1.177 nan 8.290 nan 0.000 0.596 134 S N 1.104 116.731 115.700 -0.121 0.000 2.526 134 S HA 0.614 5.083 4.470 -0.003 0.000 0.247 134 S C 1.233 175.873 174.600 0.067 0.000 1.076 134 S CA 0.620 58.667 58.200 -0.254 0.000 1.105 134 S CB 0.679 63.720 63.200 -0.264 0.000 0.793 134 S HN 1.727 nan 8.310 nan 0.000 0.458 135 G N 0.985 109.843 108.800 0.096 0.000 2.574 135 G HA2 0.516 4.474 3.960 -0.003 0.000 0.248 135 G HA3 0.516 4.474 3.960 -0.003 0.000 0.248 135 G C 0.983 176.051 174.900 0.279 0.000 1.422 135 G CA -0.339 44.870 45.100 0.182 0.000 1.051 135 G HN 0.392 nan 8.290 nan 0.000 0.560 136 G N -0.364 108.571 108.800 0.225 0.000 2.422 136 G HA2 0.076 4.034 3.960 -0.003 0.000 0.218 136 G HA3 0.076 4.034 3.960 -0.003 0.000 0.218 136 G C 1.905 176.954 174.900 0.248 0.000 1.146 136 G CA 1.807 47.050 45.100 0.239 0.000 0.769 136 G HN 0.869 nan 8.290 nan 0.000 0.547 137 A N 0.766 123.706 122.820 0.201 0.000 1.898 137 A HA 0.222 4.540 4.320 -0.003 0.000 0.216 137 A C 2.675 180.361 177.584 0.169 0.000 1.181 137 A CA 1.983 54.134 52.037 0.189 0.000 0.620 137 A CB -0.918 18.178 19.000 0.161 0.000 0.819 137 A HN 0.476 nan 8.150 nan 0.000 0.442 138 G N -1.484 107.389 108.800 0.123 0.000 2.394 138 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.215 138 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.215 138 G C 1.344 176.274 174.900 0.049 0.000 1.165 138 G CA 0.913 46.038 45.100 0.041 0.000 0.784 138 G HN 0.381 nan 8.290 nan 0.000 0.535 139 F N 1.863 121.877 119.950 0.107 0.000 2.134 139 F HA -0.034 4.491 4.527 -0.003 0.000 0.299 139 F C 3.096 178.986 175.800 0.150 0.000 1.097 139 F CA 1.454 59.518 58.000 0.106 0.000 1.264 139 F CB -0.289 38.764 39.000 0.089 0.000 1.001 139 F HN 0.076 nan 8.300 nan 0.000 0.479 140 S N -0.107 115.830 115.700 0.396 0.000 2.368 140 S HA -0.205 4.263 4.470 -0.003 0.000 0.225 140 S C 2.364 177.186 174.600 0.371 0.000 1.030 140 S CA 1.088 59.578 58.200 0.482 0.000 0.999 140 S CB -0.750 62.729 63.200 0.464 0.000 0.844 140 S HN 0.377 nan 8.310 nan 0.000 0.459 141 A N 1.584 124.535 122.820 0.217 0.000 1.902 141 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 141 A C 2.367 180.020 177.584 0.115 0.000 1.181 141 A CA 1.727 53.836 52.037 0.120 0.000 0.623 141 A CB -1.128 17.917 19.000 0.075 0.000 0.818 141 A HN 0.514 nan 8.150 nan 0.000 0.443 142 A N -0.111 122.784 122.820 0.125 0.000 1.902 142 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 142 A C 2.142 179.811 177.584 0.141 0.000 1.181 142 A CA 1.561 53.660 52.037 0.103 0.000 0.623 142 A CB -0.604 18.441 19.000 0.075 0.000 0.818 142 A HN 0.496 nan 8.150 nan 0.000 0.443 143 I N 0.465 121.163 120.570 0.213 0.000 2.142 143 I HA -0.258 3.911 4.170 -0.003 0.000 0.240 143 I C 2.985 179.256 176.117 0.256 0.000 1.078 143 I CA 1.695 63.129 61.300 0.225 0.000 1.343 143 I CB -0.313 37.831 38.000 0.239 0.000 1.046 143 I HN 0.523 nan 8.210 nan 0.000 0.405 144 S N 1.311 117.198 115.700 0.312 0.000 2.382 144 S HA -0.158 4.310 4.470 -0.003 0.000 0.228 144 S C 2.219 176.869 174.600 0.082 0.000 1.027 144 S CA 0.942 59.254 58.200 0.186 0.000 0.991 144 S CB -0.589 62.614 63.200 0.005 0.000 0.823 144 S HN 0.396 nan 8.310 nan 0.000 0.469 145 A N 1.686 124.543 122.820 0.062 0.000 1.877 145 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 145 A C 2.457 180.069 177.584 0.047 0.000 1.186 145 A CA 2.073 54.128 52.037 0.029 0.000 0.620 145 A CB -1.734 17.276 19.000 0.016 0.000 0.822 145 A HN 0.569 nan 8.150 nan 0.000 0.443 146 T N 0.519 115.113 114.554 0.067 0.000 2.684 146 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 146 T C 1.300 176.036 174.700 0.060 0.000 1.036 146 T CA 1.729 63.865 62.100 0.061 0.000 1.148 146 T CB -0.470 68.439 68.868 0.068 0.000 0.863 146 T HN 0.469 nan 8.240 nan 0.000 0.436 147 D N 0.799 121.248 120.400 0.082 0.000 2.371 147 D HA 0.053 4.691 4.640 -0.003 0.000 0.221 147 D C 1.691 178.024 176.300 0.055 0.000 0.986 147 D CA 0.430 54.477 54.000 0.078 0.000 0.899 147 D CB -0.177 40.697 40.800 0.123 0.000 0.902 147 D HN 0.238 nan 8.370 nan 0.000 0.530 148 S N -1.057 114.668 115.700 0.043 0.000 2.577 148 S HA 0.312 4.780 4.470 -0.003 0.000 0.219 148 S C 1.526 176.139 174.600 0.022 0.000 0.962 148 S CA 0.411 58.626 58.200 0.023 0.000 0.921 148 S CB 0.657 63.862 63.200 0.009 0.000 0.789 148 S HN 0.423 nan 8.310 nan 0.000 0.497 149 G N 1.068 109.884 108.800 0.027 0.000 2.175 149 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.244 149 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.244 149 G C 0.130 175.044 174.900 0.024 0.000 0.982 149 G CA -0.102 45.012 45.100 0.023 0.000 0.641 149 G HN 0.795 nan 8.290 nan 0.000 0.527 150 A N -0.289 122.548 122.820 0.027 0.000 2.316 150 A HA 0.773 5.092 4.320 -0.003 0.000 0.284 150 A C 0.301 177.905 177.584 0.033 0.000 1.115 150 A CA 0.235 52.290 52.037 0.030 0.000 0.812 150 A CB 0.909 19.929 19.000 0.033 0.000 1.064 150 A HN 0.768 nan 8.150 nan 0.000 0.489 151 K N 1.756 122.176 120.400 0.033 0.000 2.248 151 K HA 0.508 4.826 4.320 -0.003 0.000 0.281 151 K C -1.093 175.532 176.600 0.041 0.000 1.054 151 K CA 0.070 56.377 56.287 0.033 0.000 0.903 151 K CB 0.563 33.079 32.500 0.028 0.000 1.077 151 K HN 0.355 nan 8.250 nan 0.000 0.474 152 V N 5.864 125.803 119.914 0.041 0.000 2.815 152 V HA 0.545 4.664 4.120 -0.003 0.000 0.314 152 V C -0.120 176.002 176.094 0.045 0.000 1.064 152 V CA -0.909 61.418 62.300 0.044 0.000 0.952 152 V CB 1.733 33.582 31.823 0.043 0.000 1.020 152 V HN 0.699 nan 8.190 nan 0.000 0.439 153 I N 3.880 124.480 120.570 0.049 0.000 2.465 153 I HA 0.442 4.610 4.170 -0.003 0.000 0.291 153 I C -1.206 174.930 176.117 0.031 0.000 1.014 153 I CA -0.668 60.663 61.300 0.052 0.000 1.093 153 I CB 1.934 39.982 38.000 0.080 0.000 1.267 153 I HN 0.377 nan 8.210 nan 0.000 0.431 154 L N 8.763 129.991 121.223 0.008 0.000 2.298 154 L HA 0.649 4.987 4.340 -0.003 0.000 0.284 154 L C -0.587 176.259 176.870 -0.040 0.000 1.013 154 L CA -0.292 54.520 54.840 -0.046 0.000 0.824 154 L CB 1.135 43.120 42.059 -0.124 0.000 1.221 154 L HN 0.482 nan 8.230 nan 0.000 0.418 155 I N 1.264 121.814 120.570 -0.034 0.000 2.603 155 I HA 0.850 5.018 4.170 -0.003 0.000 0.300 155 I C -0.945 175.151 176.117 -0.035 0.000 1.017 155 I CA -0.681 60.611 61.300 -0.013 0.000 1.098 155 I CB 2.096 40.098 38.000 0.003 0.000 1.279 155 I HN 0.638 nan 8.210 nan 0.000 0.437 156 E N 4.009 124.201 120.200 -0.013 0.000 2.263 156 E HA 0.266 4.614 4.350 -0.003 0.000 0.268 156 E C -0.037 176.571 176.600 0.014 0.000 0.884 156 E CA -0.866 55.529 56.400 -0.009 0.000 0.766 156 E CB 1.959 31.654 29.700 -0.010 0.000 1.196 156 E HN 0.754 nan 8.360 nan 0.000 0.416 157 K N 2.875 123.284 120.400 0.015 0.000 2.155 157 K HA 0.079 4.397 4.320 -0.003 0.000 0.203 157 K C 0.301 176.930 176.600 0.048 0.000 1.052 157 K CA 0.510 56.808 56.287 0.019 0.000 0.948 157 K CB 0.105 32.613 32.500 0.013 0.000 0.728 157 K HN 0.326 nan 8.250 nan 0.000 0.448 158 E N 1.356 121.599 120.200 0.070 0.000 2.369 158 E HA 0.057 4.405 4.350 -0.003 0.000 0.255 158 E C -1.778 174.871 176.600 0.081 0.000 1.172 158 E CA -2.202 54.267 56.400 0.115 0.000 0.932 158 E CB 0.457 30.230 29.700 0.122 0.000 1.040 158 E HN 0.038 nan 8.360 nan 0.000 0.454 159 P HA -0.024 nan 4.420 nan 0.000 0.231 159 P C 0.438 177.719 177.300 -0.032 0.000 1.168 159 P CA 0.639 63.774 63.100 0.059 0.000 0.779 159 P CB 0.266 32.026 31.700 0.100 0.000 0.844 160 V N -2.103 117.728 119.914 -0.138 0.000 2.823 160 V HA 0.545 4.663 4.120 -0.003 0.000 0.312 160 V C 0.348 176.351 176.094 -0.152 0.000 1.072 160 V CA -1.856 60.325 62.300 -0.198 0.000 0.937 160 V CB 1.925 33.504 31.823 -0.406 0.000 1.013 160 V HN -0.022 nan 8.190 nan 0.000 0.430 161 I N 1.214 121.720 120.570 -0.108 0.000 3.211 161 I HA 0.817 4.986 4.170 -0.003 0.000 0.297 161 I C 1.289 177.373 176.117 -0.055 0.000 1.095 161 I CA 0.415 61.718 61.300 0.005 0.000 1.239 161 I CB 0.787 38.886 38.000 0.166 0.000 1.455 161 I HN 1.398 nan 8.210 nan 0.000 0.630 162 G N 1.044 109.895 108.800 0.086 0.000 2.195 162 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.246 162 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.246 162 G C 0.935 175.851 174.900 0.028 0.000 0.984 162 G CA 0.210 45.349 45.100 0.066 0.000 0.633 162 G HN 2.070 nan 8.290 nan 0.000 0.525 163 G N 0.711 109.512 108.800 0.003 0.000 2.652 163 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.318 163 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.318 163 G C 0.883 175.793 174.900 0.016 0.000 1.295 163 G CA 1.051 46.163 45.100 0.020 0.000 0.999 163 G HN 1.014 nan 8.290 nan 0.000 0.548 164 N N 1.130 119.851 118.700 0.036 0.000 2.424 164 N HA 0.206 4.944 4.740 -0.003 0.000 0.178 164 N C 2.387 177.933 175.510 0.059 0.000 1.060 164 N CA 1.325 54.400 53.050 0.041 0.000 0.901 164 N CB -0.242 38.258 38.487 0.022 0.000 0.979 164 N HN 0.755 nan 8.380 nan 0.000 0.451 165 A N 2.003 124.865 122.820 0.070 0.000 1.972 165 A HA -0.177 4.142 4.320 -0.003 0.000 0.219 165 A C 2.016 179.647 177.584 0.079 0.000 1.169 165 A CA 1.275 53.365 52.037 0.088 0.000 0.635 165 A CB -0.354 18.712 19.000 0.111 0.000 0.810 165 A HN 0.460 nan 8.150 nan 0.000 0.446 166 K N -0.131 120.303 120.400 0.056 0.000 2.439 166 K HA 0.094 4.412 4.320 -0.003 0.000 0.197 166 K C 1.106 177.769 176.600 0.106 0.000 1.041 166 K CA 1.110 57.432 56.287 0.059 0.000 0.970 166 K CB -0.331 32.165 32.500 -0.007 0.000 0.773 166 K HN 0.461 nan 8.250 nan 0.000 0.479 167 L N 0.918 122.201 121.223 0.099 0.000 2.554 167 L HA 0.244 4.582 4.340 -0.003 0.000 0.225 167 L C 0.969 177.892 176.870 0.087 0.000 1.104 167 L CA -0.489 54.410 54.840 0.099 0.000 0.866 167 L CB -0.034 42.085 42.059 0.101 0.000 1.047 167 L HN 0.137 nan 8.230 nan 0.000 0.468 168 A N 0.286 123.165 122.820 0.097 0.000 2.540 168 A HA 0.425 4.743 4.320 -0.003 0.000 0.239 168 A C 0.941 178.578 177.584 0.089 0.000 1.061 168 A CA 0.842 52.943 52.037 0.106 0.000 0.758 168 A CB 0.493 19.557 19.000 0.107 0.000 0.991 168 A HN 0.339 nan 8.150 nan 0.000 0.502 169 A N 2.507 125.382 122.820 0.091 0.000 1.989 169 A HA 0.468 4.786 4.320 -0.003 0.000 0.201 169 A C 2.080 179.706 177.584 0.069 0.000 1.720 169 A CA 1.113 53.192 52.037 0.070 0.000 0.956 169 A CB -0.965 18.081 19.000 0.077 0.000 1.094 169 A HN 1.365 nan 8.150 nan 0.000 0.561 170 G N -0.382 108.465 108.800 0.078 0.000 2.469 170 G HA2 0.326 4.284 3.960 -0.003 0.000 0.219 170 G HA3 0.326 4.284 3.960 -0.003 0.000 0.219 170 G C 0.942 175.878 174.900 0.060 0.000 1.150 170 G CA 1.402 46.539 45.100 0.062 0.000 0.763 170 G HN 1.834 nan 8.290 nan 0.000 0.561 171 G N -1.852 106.995 108.800 0.079 0.000 2.369 171 G HA2 0.319 4.277 3.960 -0.003 0.000 0.293 171 G HA3 0.319 4.277 3.960 -0.003 0.000 0.293 171 G C -1.132 173.838 174.900 0.116 0.000 1.301 171 G CA -0.201 44.959 45.100 0.100 0.000 0.913 171 G HN 0.498 nan 8.290 nan 0.000 0.540 172 M N 1.387 121.080 119.600 0.155 0.000 2.125 172 M HA 0.440 4.918 4.480 -0.003 0.000 0.321 172 M C -0.692 175.724 176.300 0.194 0.000 0.983 172 M CA -0.899 54.491 55.300 0.150 0.000 0.934 172 M CB 0.873 33.551 32.600 0.131 0.000 1.542 172 M HN 0.497 nan 8.290 nan 0.000 0.424 173 N N 3.385 122.181 118.700 0.160 0.000 2.530 173 N HA 0.697 5.436 4.740 -0.003 0.000 0.273 173 N C -1.067 174.538 175.510 0.157 0.000 1.173 173 N CA 0.051 53.213 53.050 0.186 0.000 0.967 173 N CB 1.474 40.040 38.487 0.131 0.000 1.109 173 N HN 0.760 nan 8.380 nan 0.000 0.453 174 A N -0.006 122.938 122.820 0.206 0.000 2.599 174 A HA 0.807 5.125 4.320 -0.003 0.000 0.294 174 A C -1.496 176.238 177.584 0.250 0.000 1.055 174 A CA -0.481 51.633 52.037 0.128 0.000 0.683 174 A CB 0.888 19.839 19.000 -0.081 0.000 1.278 174 A HN 0.728 nan 8.150 nan 0.000 0.412 175 A N -0.069 122.874 122.820 0.206 0.000 2.564 175 A HA 0.705 5.023 4.320 -0.003 0.000 0.288 175 A C -1.586 176.169 177.584 0.286 0.000 1.164 175 A CA -0.528 51.671 52.037 0.271 0.000 0.712 175 A CB 0.656 19.776 19.000 0.201 0.000 1.303 175 A HN 1.712 nan 8.150 nan 0.000 0.418 176 W N 3.199 124.540 121.300 0.068 0.000 2.429 176 W HA 0.404 5.062 4.660 -0.003 0.000 0.431 176 W C 0.748 177.312 176.519 0.075 0.000 1.038 176 W CA 0.095 57.483 57.345 0.072 0.000 1.635 176 W CB -0.294 29.198 29.460 0.053 0.000 1.721 176 W HN 0.746 nan 8.180 nan 0.000 0.366 177 T N 0.767 115.474 114.554 0.254 0.000 2.882 177 T HA 0.087 4.435 4.350 -0.003 0.000 0.287 177 T C 1.014 175.680 174.700 -0.057 0.000 1.014 177 T CA -0.335 61.822 62.100 0.094 0.000 1.049 177 T CB 1.447 70.435 68.868 0.200 0.000 1.001 177 T HN 0.267 nan 8.240 nan 0.000 0.525 178 D N 0.785 121.148 120.400 -0.060 0.000 2.144 178 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 178 D C 2.183 178.475 176.300 -0.015 0.000 0.984 178 D CA 1.327 55.274 54.000 -0.088 0.000 0.834 178 D CB -0.243 40.525 40.800 -0.053 0.000 0.955 178 D HN 0.632 nan 8.370 nan 0.000 0.465 179 Q N 0.380 120.230 119.800 0.083 0.000 2.084 179 Q HA -0.116 4.223 4.340 -0.003 0.000 0.202 179 Q C 2.209 178.264 176.000 0.093 0.000 0.978 179 Q CA 1.138 57.014 55.803 0.122 0.000 0.844 179 Q CB -0.169 28.728 28.738 0.265 0.000 0.898 179 Q HN 0.400 nan 8.270 nan 0.000 0.426 180 Q N 0.241 120.131 119.800 0.151 0.000 2.050 180 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 180 Q C 1.927 178.014 176.000 0.145 0.000 0.980 180 Q CA 1.278 57.172 55.803 0.153 0.000 0.840 180 Q CB -0.024 28.912 28.738 0.329 0.000 0.898 180 Q HN 0.282 nan 8.270 nan 0.000 0.424 181 K N 0.167 120.592 120.400 0.041 0.000 2.097 181 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 181 K C 2.035 178.640 176.600 0.009 0.000 1.049 181 K CA 1.107 57.383 56.287 -0.018 0.000 0.933 181 K CB -0.156 32.182 32.500 -0.270 0.000 0.717 181 K HN 0.134 nan 8.250 nan 0.000 0.442 182 A N 1.498 124.317 122.820 -0.002 0.000 1.972 182 A HA -0.139 4.180 4.320 -0.003 0.000 0.219 182 A C 1.577 179.173 177.584 0.020 0.000 1.169 182 A CA 1.395 53.435 52.037 0.005 0.000 0.635 182 A CB -0.064 18.938 19.000 0.004 0.000 0.810 182 A HN 0.049 nan 8.150 nan 0.000 0.446 183 K N -0.543 119.876 120.400 0.032 0.000 2.417 183 K HA 0.127 4.445 4.320 -0.003 0.000 0.196 183 K C -0.219 176.410 176.600 0.049 0.000 1.023 183 K CA 0.214 56.519 56.287 0.030 0.000 1.122 183 K CB 0.069 32.577 32.500 0.013 0.000 0.850 183 K HN 0.590 nan 8.250 nan 0.000 0.521 184 K N 0.478 120.922 120.400 0.073 0.000 3.218 184 K HA -0.153 4.165 4.320 -0.003 0.000 0.276 184 K C -0.465 176.209 176.600 0.123 0.000 1.173 184 K CA 0.352 56.695 56.287 0.094 0.000 0.812 184 K CB -1.741 30.796 32.500 0.061 0.000 1.275 184 K HN 0.158 nan 8.250 nan 0.000 0.504 185 I N 0.930 121.605 120.570 0.176 0.000 2.359 185 I HA 0.149 4.317 4.170 -0.003 0.000 0.294 185 I C 0.536 176.836 176.117 0.305 0.000 0.987 185 I CA -0.462 60.942 61.300 0.174 0.000 1.225 185 I CB 1.882 39.966 38.000 0.140 0.000 1.366 185 I HN -0.056 nan 8.210 nan 0.000 0.466 186 T N 4.588 119.183 114.554 0.067 0.000 2.771 186 T HA 0.401 4.749 4.350 -0.003 0.000 0.281 186 T C -0.669 173.727 174.700 -0.506 0.000 0.982 186 T CA -0.416 61.522 62.100 -0.269 0.000 0.978 186 T CB 1.306 70.023 68.868 -0.252 0.000 0.930 186 T HN 0.522 nan 8.240 nan 0.000 0.447 187 D N 0.826 120.577 120.400 -1.081 0.000 2.752 187 D HA 0.700 5.338 4.640 -0.003 0.000 0.313 187 D C -1.226 174.698 176.300 -0.626 0.000 1.225 187 D CA -0.322 53.339 54.000 -0.566 0.000 0.976 187 D CB 2.140 42.839 40.800 -0.168 0.000 1.443 187 D HN 0.595 nan 8.370 nan 0.000 0.515 188 S N -1.241 114.337 115.700 -0.203 0.000 2.552 188 S HA 0.488 4.957 4.470 -0.003 0.000 0.272 188 S C -2.596 172.037 174.600 0.054 0.000 1.150 188 S CA -0.893 57.276 58.200 -0.052 0.000 0.849 188 S CB 1.927 65.071 63.200 -0.093 0.000 1.113 188 S HN 0.197 nan 8.310 nan 0.000 0.458 189 P HA -0.068 nan 4.420 nan 0.000 0.216 189 P C 0.977 178.351 177.300 0.123 0.000 1.150 189 P CA 1.417 64.590 63.100 0.122 0.000 0.837 189 P CB 0.037 31.804 31.700 0.113 0.000 0.786 190 E N -0.880 119.361 120.200 0.069 0.000 2.077 190 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 190 E C 1.809 178.480 176.600 0.118 0.000 0.989 190 E CA 0.834 57.270 56.400 0.060 0.000 0.800 190 E CB -1.128 28.571 29.700 -0.003 0.000 0.746 190 E HN 0.132 nan 8.360 nan 0.000 0.452 191 L N 0.082 121.343 121.223 0.064 0.000 2.109 191 L HA 0.014 4.352 4.340 -0.003 0.000 0.207 191 L C 2.115 179.031 176.870 0.078 0.000 1.086 191 L CA 1.617 56.486 54.840 0.049 0.000 0.760 191 L CB -0.380 41.669 42.059 -0.016 0.000 0.910 191 L HN 0.214 nan 8.230 nan 0.000 0.437 192 M N -1.842 117.816 119.600 0.096 0.000 2.117 192 M HA -0.230 4.249 4.480 -0.003 0.000 0.262 192 M C 2.222 178.595 176.300 0.121 0.000 1.065 192 M CA 1.950 57.311 55.300 0.101 0.000 1.114 192 M CB -0.321 32.350 32.600 0.118 0.000 1.361 192 M HN 0.330 nan 8.290 nan 0.000 0.408 193 F N 1.264 121.230 119.950 0.027 0.000 2.069 193 F HA -0.269 4.256 4.527 -0.003 0.000 0.298 193 F C 2.303 178.112 175.800 0.014 0.000 1.113 193 F CA 2.523 60.537 58.000 0.024 0.000 1.214 193 F CB -0.577 38.436 39.000 0.021 0.000 0.978 193 F HN 0.316 nan 8.300 nan 0.000 0.474 194 E N -0.030 120.333 120.200 0.271 0.000 2.058 194 E HA -0.274 4.075 4.350 -0.003 0.000 0.194 194 E C 1.886 178.488 176.600 0.003 0.000 0.997 194 E CA 1.837 58.326 56.400 0.148 0.000 0.801 194 E CB -0.266 29.521 29.700 0.144 0.000 0.746 194 E HN 0.423 nan 8.360 nan 0.000 0.450 195 D N -0.375 120.029 120.400 0.006 0.000 2.123 195 D HA -0.130 4.508 4.640 -0.003 0.000 0.196 195 D C 1.962 178.228 176.300 -0.058 0.000 0.992 195 D CA 1.690 55.679 54.000 -0.018 0.000 0.833 195 D CB -0.539 40.260 40.800 -0.001 0.000 0.954 195 D HN 0.204 nan 8.370 nan 0.000 0.455 196 T N 0.931 115.431 114.554 -0.091 0.000 2.737 196 T HA -0.099 4.249 4.350 -0.003 0.000 0.265 196 T C 1.972 176.563 174.700 -0.182 0.000 1.038 196 T CA 0.837 62.866 62.100 -0.119 0.000 1.144 196 T CB -0.040 68.754 68.868 -0.122 0.000 0.866 196 T HN 0.057 nan 8.240 nan 0.000 0.434 197 M N 1.281 120.702 119.600 -0.299 0.000 2.080 197 M HA -0.065 4.413 4.480 -0.003 0.000 0.260 197 M C 2.293 178.508 176.300 -0.141 0.000 1.068 197 M CA 1.620 56.758 55.300 -0.271 0.000 1.109 197 M CB -1.051 31.349 32.600 -0.333 0.000 1.342 197 M HN 0.216 nan 8.290 nan 0.000 0.405 198 K N -0.088 120.253 120.400 -0.098 0.000 2.057 198 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 198 K C 2.009 178.571 176.600 -0.063 0.000 1.049 198 K CA 1.659 57.910 56.287 -0.060 0.000 0.931 198 K CB -0.426 32.053 32.500 -0.033 0.000 0.714 198 K HN 0.360 nan 8.250 nan 0.000 0.440 199 G N -0.151 108.609 108.800 -0.067 0.000 2.432 199 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.219 199 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.219 199 G C 1.342 176.196 174.900 -0.077 0.000 1.135 199 G CA 0.689 45.751 45.100 -0.063 0.000 0.767 199 G HN 0.468 nan 8.290 nan 0.000 0.550 200 G N -0.765 107.978 108.800 -0.094 0.000 3.088 200 G HA2 0.284 4.242 3.960 -0.003 0.000 0.212 200 G HA3 0.284 4.242 3.960 -0.003 0.000 0.212 200 G C 0.607 175.418 174.900 -0.148 0.000 1.173 200 G CA 0.346 45.373 45.100 -0.122 0.000 0.779 200 G HN 0.504 nan 8.290 nan 0.000 0.540 201 Q N -0.300 119.434 119.800 -0.109 0.000 2.494 201 Q HA -0.207 4.132 4.340 -0.003 0.000 0.272 201 Q C 0.336 176.286 176.000 -0.084 0.000 1.145 201 Q CA 0.406 56.156 55.803 -0.089 0.000 0.943 201 Q CB -1.773 26.908 28.738 -0.096 0.000 1.338 201 Q HN 0.565 nan 8.270 nan 0.000 0.492 202 N N -1.222 117.426 118.700 -0.086 0.000 2.708 202 N HA -0.228 4.510 4.740 -0.003 0.000 0.251 202 N C 0.323 175.789 175.510 -0.072 0.000 1.123 202 N CA 1.364 54.370 53.050 -0.072 0.000 0.739 202 N CB -0.538 37.928 38.487 -0.036 0.000 1.113 202 N HN 0.411 nan 8.380 nan 0.000 0.561 203 I N 0.323 120.827 120.570 -0.110 0.000 3.030 203 I HA -0.006 4.162 4.170 -0.003 0.000 0.270 203 I C 1.056 177.122 176.117 -0.084 0.000 1.211 203 I CA 0.358 61.596 61.300 -0.103 0.000 1.479 203 I CB -0.584 37.291 38.000 -0.208 0.000 1.105 203 I HN 0.150 nan 8.210 nan 0.000 0.447 204 N N 2.743 121.379 118.700 -0.108 0.000 2.345 204 N HA -0.099 4.639 4.740 -0.003 0.000 0.243 204 N C 0.136 175.605 175.510 -0.069 0.000 1.246 204 N CA 0.141 53.128 53.050 -0.104 0.000 0.863 204 N CB 0.654 39.051 38.487 -0.151 0.000 1.096 204 N HN 0.101 nan 8.380 nan 0.000 0.446 205 D N 2.079 122.447 120.400 -0.054 0.000 2.358 205 D HA 0.062 4.700 4.640 -0.003 0.000 0.258 205 D C -1.436 174.868 176.300 0.007 0.000 1.223 205 D CA -2.056 51.935 54.000 -0.015 0.000 0.886 205 D CB 1.060 41.850 40.800 -0.017 0.000 1.120 205 D HN 0.322 nan 8.370 nan 0.000 0.482 206 P HA -0.097 nan 4.420 nan 0.000 0.218 206 P C 0.951 178.387 177.300 0.227 0.000 1.149 206 P CA 0.870 64.073 63.100 0.172 0.000 0.817 206 P CB 0.171 32.013 31.700 0.236 0.000 0.785 207 A N -0.481 122.420 122.820 0.136 0.000 1.968 207 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 207 A C 2.109 179.773 177.584 0.133 0.000 1.169 207 A CA 1.151 53.261 52.037 0.123 0.000 0.638 207 A CB -1.338 17.710 19.000 0.081 0.000 0.812 207 A HN 0.053 nan 8.150 nan 0.000 0.446 208 L N -0.515 120.775 121.223 0.112 0.000 2.109 208 L HA -0.053 4.285 4.340 -0.003 0.000 0.207 208 L C 2.528 179.499 176.870 0.169 0.000 1.086 208 L CA 1.210 56.145 54.840 0.157 0.000 0.760 208 L CB -0.865 41.205 42.059 0.018 0.000 0.910 208 L HN 0.206 nan 8.230 nan 0.000 0.437 209 V N -0.613 119.350 119.914 0.083 0.000 2.427 209 V HA -0.227 3.892 4.120 -0.003 0.000 0.248 209 V C 2.659 178.896 176.094 0.237 0.000 1.051 209 V CA 1.176 63.498 62.300 0.036 0.000 1.048 209 V CB -0.566 31.104 31.823 -0.255 0.000 0.666 209 V HN 0.402 nan 8.190 nan 0.000 0.456 210 K N 0.323 120.942 120.400 0.365 0.000 2.032 210 K HA -0.163 4.155 4.320 -0.003 0.000 0.209 210 K C 2.128 178.815 176.600 0.145 0.000 1.048 210 K CA 1.561 58.035 56.287 0.311 0.000 0.927 210 K CB -0.482 32.132 32.500 0.189 0.000 0.712 210 K HN 0.379 nan 8.250 nan 0.000 0.441 211 V N 1.810 121.750 119.914 0.043 0.000 2.287 211 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 211 V C 2.520 178.479 176.094 -0.225 0.000 1.053 211 V CA 1.646 63.797 62.300 -0.249 0.000 1.027 211 V CB -0.467 31.083 31.823 -0.455 0.000 0.646 211 V HN 0.279 nan 8.190 nan 0.000 0.447 212 L N 0.938 122.156 121.223 -0.010 0.000 1.989 212 L HA -0.199 4.140 4.340 -0.003 0.000 0.211 212 L C 2.733 179.663 176.870 0.099 0.000 1.071 212 L CA 2.718 57.599 54.840 0.069 0.000 0.749 212 L CB -0.688 41.463 42.059 0.153 0.000 0.890 212 L HN 0.539 nan 8.230 nan 0.000 0.431 213 S N -1.547 114.243 115.700 0.149 0.000 2.357 213 S HA -0.170 4.298 4.470 -0.003 0.000 0.221 213 S C 2.111 176.804 174.600 0.154 0.000 1.031 213 S CA 1.122 59.424 58.200 0.171 0.000 0.982 213 S CB -1.202 62.148 63.200 0.251 0.000 0.853 213 S HN 0.653 nan 8.310 nan 0.000 0.458 214 S N 1.388 117.184 115.700 0.159 0.000 2.423 214 S HA -0.094 4.374 4.470 -0.003 0.000 0.231 214 S C 1.641 176.352 174.600 0.185 0.000 1.014 214 S CA 0.870 59.165 58.200 0.158 0.000 0.965 214 S CB -1.075 62.219 63.200 0.157 0.000 0.785 214 S HN 0.787 nan 8.310 nan 0.000 0.495 215 H N 1.147 120.201 119.070 -0.026 0.000 2.553 215 H HA 0.174 4.729 4.556 -0.003 0.000 0.265 215 H C 2.436 177.744 175.328 -0.032 0.000 0.964 215 H CA 0.514 56.524 56.048 -0.062 0.000 1.156 215 H CB 0.217 29.891 29.762 -0.147 0.000 1.411 215 H HN 0.702 nan 8.280 nan 0.000 0.558 216 S N 1.291 117.065 115.700 0.124 0.000 2.370 216 S HA -0.221 4.247 4.470 -0.003 0.000 0.226 216 S C 2.034 176.664 174.600 0.050 0.000 1.033 216 S CA 1.264 59.517 58.200 0.088 0.000 1.011 216 S CB -0.087 63.173 63.200 0.100 0.000 0.852 216 S HN 0.358 nan 8.310 nan 0.000 0.457 217 K N 1.206 121.637 120.400 0.052 0.000 2.026 217 K HA -0.198 4.120 4.320 -0.003 0.000 0.208 217 K C 1.986 178.596 176.600 0.016 0.000 1.048 217 K CA 1.887 58.190 56.287 0.027 0.000 0.929 217 K CB -0.540 31.988 32.500 0.047 0.000 0.713 217 K HN 0.355 nan 8.250 nan 0.000 0.439 218 D N -0.071 120.333 120.400 0.007 0.000 2.178 218 D HA -0.088 4.550 4.640 -0.003 0.000 0.201 218 D C 1.650 177.980 176.300 0.051 0.000 0.980 218 D CA 1.132 55.129 54.000 -0.004 0.000 0.842 218 D CB 0.033 40.779 40.800 -0.090 0.000 0.948 218 D HN 0.144 nan 8.370 nan 0.000 0.472 219 S N -1.103 114.633 115.700 0.061 0.000 2.383 219 S HA -0.088 4.380 4.470 -0.003 0.000 0.227 219 S C 2.154 176.860 174.600 0.177 0.000 1.026 219 S CA 0.585 58.872 58.200 0.145 0.000 0.981 219 S CB -0.113 63.160 63.200 0.122 0.000 0.818 219 S HN 0.149 nan 8.310 nan 0.000 0.472 220 V N 2.439 122.393 119.914 0.068 0.000 2.358 220 V HA -0.168 3.950 4.120 -0.003 0.000 0.246 220 V C 2.045 178.173 176.094 0.056 0.000 1.047 220 V CA 1.712 64.020 62.300 0.014 0.000 1.035 220 V CB -0.669 31.068 31.823 -0.142 0.000 0.658 220 V HN 0.377 nan 8.190 nan 0.000 0.452 221 D N -1.135 119.306 120.400 0.067 0.000 2.104 221 D HA -0.239 4.399 4.640 -0.003 0.000 0.194 221 D C 1.674 178.059 176.300 0.142 0.000 0.994 221 D CA 1.551 55.600 54.000 0.081 0.000 0.830 221 D CB -0.332 40.508 40.800 0.066 0.000 0.959 221 D HN 0.603 nan 8.370 nan 0.000 0.452 222 W N 1.305 122.595 121.300 -0.017 0.000 2.315 222 W HA -0.207 4.451 4.660 -0.003 0.000 0.323 222 W C 2.236 178.753 176.519 -0.005 0.000 1.233 222 W CA 1.445 58.784 57.345 -0.010 0.000 1.267 222 W CB -0.437 29.019 29.460 -0.006 0.000 1.160 222 W HN -0.143 nan 8.180 nan 0.000 0.474 223 M N -0.122 119.512 119.600 0.057 0.000 2.108 223 M HA -0.189 4.289 4.480 -0.003 0.000 0.261 223 M C 1.851 178.093 176.300 -0.097 0.000 1.066 223 M CA 2.299 57.526 55.300 -0.122 0.000 1.107 223 M CB -2.023 30.578 32.600 0.002 0.000 1.356 223 M HN -0.013 nan 8.290 nan 0.000 0.406 224 T N 1.092 115.639 114.554 -0.012 0.000 2.746 224 T HA -0.061 4.287 4.350 -0.003 0.000 0.267 224 T C 1.868 176.550 174.700 -0.030 0.000 1.039 224 T CA 1.636 63.736 62.100 0.000 0.000 1.142 224 T CB -0.360 68.523 68.868 0.026 0.000 0.866 224 T HN 0.502 nan 8.240 nan 0.000 0.444 225 A N 1.107 123.906 122.820 -0.035 0.000 2.019 225 A HA 0.041 4.359 4.320 -0.003 0.000 0.219 225 A C 2.162 179.681 177.584 -0.108 0.000 1.164 225 A CA 1.200 53.209 52.037 -0.046 0.000 0.644 225 A CB -0.617 18.380 19.000 -0.005 0.000 0.805 225 A HN 0.473 nan 8.150 nan 0.000 0.449 226 M N -1.669 117.811 119.600 -0.201 0.000 2.561 226 M HA 0.163 4.642 4.480 -0.003 0.000 0.238 226 M C 1.237 177.436 176.300 -0.169 0.000 1.131 226 M CA 0.862 56.018 55.300 -0.240 0.000 1.046 226 M CB 0.426 32.774 32.600 -0.419 0.000 1.532 226 M HN 0.625 nan 8.290 nan 0.000 0.497 227 G N 0.199 108.932 108.800 -0.112 0.000 2.183 227 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.168 227 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.168 227 G C 0.031 174.920 174.900 -0.018 0.000 1.008 227 G CA -0.177 44.886 45.100 -0.063 0.000 0.677 227 G HN 0.579 nan 8.290 nan 0.000 0.498 228 A N 0.043 122.850 122.820 -0.022 0.000 2.322 228 A HA 0.617 4.935 4.320 -0.003 0.000 0.269 228 A C -0.137 177.583 177.584 0.227 0.000 1.094 228 A CA 0.308 52.422 52.037 0.128 0.000 0.807 228 A CB 0.797 19.828 19.000 0.051 0.000 1.047 228 A HN 0.353 nan 8.150 nan 0.000 0.487 229 D N 1.511 122.139 120.400 0.380 0.000 2.454 229 D HA 0.430 5.068 4.640 -0.003 0.000 0.225 229 D C -0.583 175.756 176.300 0.063 0.000 1.081 229 D CA -0.024 54.030 54.000 0.090 0.000 0.864 229 D CB 0.312 41.064 40.800 -0.080 0.000 1.040 229 D HN 0.323 nan 8.370 nan 0.000 0.517 230 L N 3.678 124.961 121.223 0.099 0.000 3.168 230 L HA 0.165 4.503 4.340 -0.003 0.000 0.277 230 L C 1.610 178.584 176.870 0.173 0.000 1.308 230 L CA -0.117 54.809 54.840 0.142 0.000 0.976 230 L CB 0.604 42.751 42.059 0.146 0.000 1.383 230 L HN 0.398 nan 8.230 nan 0.000 0.572 231 T N -5.563 109.042 114.554 0.086 0.000 3.065 231 T HA 0.006 4.354 4.350 -0.003 0.000 0.252 231 T C 0.512 175.226 174.700 0.023 0.000 1.099 231 T CA -0.093 62.047 62.100 0.067 0.000 1.063 231 T CB 0.091 68.980 68.868 0.033 0.000 0.948 231 T HN 0.153 nan 8.240 nan 0.000 0.506 232 D N 1.251 121.654 120.400 0.005 0.000 2.277 232 D HA 0.415 5.054 4.640 -0.003 0.000 0.249 232 D C -0.986 175.275 176.300 -0.066 0.000 1.134 232 D CA -0.361 53.623 54.000 -0.027 0.000 0.863 232 D CB 1.276 42.060 40.800 -0.026 0.000 1.143 232 D HN 0.054 nan 8.370 nan 0.000 0.458 233 V N 3.858 123.706 119.914 -0.111 0.000 2.376 233 V HA 0.738 4.856 4.120 -0.003 0.000 0.287 233 V C 0.861 176.889 176.094 -0.110 0.000 1.015 233 V CA -0.694 61.479 62.300 -0.211 0.000 0.834 233 V CB 1.264 32.868 31.823 -0.365 0.000 1.001 233 V HN 0.633 nan 8.190 nan 0.000 0.428 234 G N 3.232 111.987 108.800 -0.076 0.000 2.667 234 G HA2 0.716 4.674 3.960 -0.003 0.000 0.310 234 G HA3 0.716 4.674 3.960 -0.003 0.000 0.310 234 G C -0.938 173.946 174.900 -0.026 0.000 1.259 234 G CA -0.897 44.179 45.100 -0.039 0.000 1.019 234 G HN 0.573 nan 8.290 nan 0.000 0.496 235 M N 0.604 120.194 119.600 -0.016 0.000 2.318 235 M HA 0.695 5.173 4.480 -0.003 0.000 0.347 235 M C -0.517 175.777 176.300 -0.009 0.000 1.175 235 M CA -0.391 54.903 55.300 -0.009 0.000 1.075 235 M CB 1.280 33.876 32.600 -0.006 0.000 1.614 235 M HN 0.333 nan 8.290 nan 0.000 0.456 236 M N 2.216 121.811 119.600 -0.009 0.000 2.727 236 M HA 0.540 5.018 4.480 -0.003 0.000 0.300 236 M C 0.196 176.477 176.300 -0.030 0.000 1.246 236 M CA -0.752 54.536 55.300 -0.020 0.000 0.835 236 M CB 1.392 33.983 32.600 -0.016 0.000 1.755 236 M HN 0.861 nan 8.290 nan 0.000 0.473 237 G N -0.370 108.400 108.800 -0.050 0.000 2.432 237 G HA2 0.396 4.354 3.960 -0.003 0.000 0.239 237 G HA3 0.396 4.354 3.960 -0.003 0.000 0.239 237 G C 0.835 175.707 174.900 -0.045 0.000 1.291 237 G CA 0.471 45.539 45.100 -0.053 0.000 0.863 237 G HN 1.167 nan 8.290 nan 0.000 0.560 238 G N -0.311 108.468 108.800 -0.034 0.000 2.143 238 G HA2 0.173 4.131 3.960 -0.003 0.000 0.248 238 G HA3 0.173 4.131 3.960 -0.003 0.000 0.248 238 G C 0.489 175.377 174.900 -0.020 0.000 0.991 238 G CA 0.609 45.692 45.100 -0.029 0.000 0.689 238 G HN 1.909 nan 8.290 nan 0.000 0.522 239 A N -0.375 122.436 122.820 -0.014 0.000 2.324 239 A HA 0.857 5.175 4.320 -0.003 0.000 0.330 239 A C 1.250 178.831 177.584 -0.005 0.000 1.165 239 A CA 0.836 52.870 52.037 -0.004 0.000 0.813 239 A CB 1.247 20.249 19.000 0.003 0.000 1.197 239 A HN 0.691 nan 8.150 nan 0.000 0.484 240 S N -0.262 115.435 115.700 -0.004 0.000 2.436 240 S HA 0.119 4.587 4.470 -0.003 0.000 0.228 240 S C 0.851 175.443 174.600 -0.013 0.000 1.014 240 S CA 1.227 59.421 58.200 -0.010 0.000 0.950 240 S CB -0.488 62.703 63.200 -0.014 0.000 0.784 240 S HN 1.230 nan 8.310 nan 0.000 0.504 241 V N -1.172 118.735 119.914 -0.011 0.000 3.182 241 V HA 0.593 4.711 4.120 -0.003 0.000 0.308 241 V C -1.373 174.720 176.094 -0.002 0.000 1.240 241 V CA -1.661 60.632 62.300 -0.012 0.000 1.063 241 V CB 1.044 32.851 31.823 -0.026 0.000 1.076 241 V HN -0.151 nan 8.190 nan 0.000 0.446 242 N N 2.023 120.721 118.700 -0.004 0.000 2.452 242 N HA 0.416 5.154 4.740 -0.003 0.000 0.266 242 N C 0.627 176.130 175.510 -0.011 0.000 1.209 242 N CA 0.246 53.289 53.050 -0.012 0.000 0.929 242 N CB 0.366 38.838 38.487 -0.025 0.000 1.063 242 N HN 0.857 nan 8.380 nan 0.000 0.472 243 R N 0.639 121.141 120.500 0.003 0.000 2.519 243 R HA 0.385 4.723 4.340 -0.003 0.000 0.375 243 R C -0.605 175.757 176.300 0.104 0.000 0.926 243 R CA -0.451 55.679 56.100 0.051 0.000 1.166 243 R CB 0.110 30.488 30.300 0.130 0.000 1.626 243 R HN 0.294 nan 8.270 nan 0.000 0.529 244 A N 2.425 125.269 122.820 0.039 0.000 2.415 244 A HA 0.304 4.622 4.320 -0.003 0.000 0.309 244 A C -0.730 176.892 177.584 0.064 0.000 1.356 244 A CA -0.462 51.632 52.037 0.095 0.000 0.998 244 A CB -0.278 18.752 19.000 0.050 0.000 1.145 244 A HN 0.391 nan 8.150 nan 0.000 0.545 245 H N 2.963 122.068 119.070 0.058 0.000 2.525 245 H HA 0.573 5.127 4.556 -0.003 0.000 0.339 245 H C 0.428 175.786 175.328 0.051 0.000 1.109 245 H CA -0.137 55.944 56.048 0.055 0.000 1.352 245 H CB 1.131 30.934 29.762 0.068 0.000 1.461 245 H HN 0.862 nan 8.280 nan 0.000 0.533 246 R N 1.473 122.055 120.500 0.136 0.000 2.756 246 R HA 0.365 4.704 4.340 -0.003 0.000 0.273 246 R C -3.658 172.649 176.300 0.011 0.000 1.030 246 R CA -2.099 54.046 56.100 0.076 0.000 0.887 246 R CB 0.388 30.717 30.300 0.048 0.000 1.274 246 R HN 0.257 nan 8.270 nan 0.000 0.461 247 P HA 0.079 nan 4.420 nan 0.000 0.269 247 P C -0.478 176.769 177.300 -0.089 0.000 1.215 247 P CA 0.123 63.131 63.100 -0.154 0.000 0.780 247 P CB 0.325 31.831 31.700 -0.323 0.000 0.898 248 T N 2.081 116.586 114.554 -0.082 0.000 2.867 248 T HA 0.192 4.541 4.350 -0.003 0.000 0.290 248 T C 1.443 176.111 174.700 -0.054 0.000 1.025 248 T CA 1.839 63.907 62.100 -0.053 0.000 1.146 248 T CB -0.848 67.991 68.868 -0.047 0.000 1.024 248 T HN 0.867 nan 8.240 nan 0.000 0.519 249 G N 2.379 111.154 108.800 -0.041 0.000 2.159 249 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.256 249 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.256 249 G C 0.883 175.756 174.900 -0.044 0.000 0.977 249 G CA 0.273 45.349 45.100 -0.039 0.000 0.652 249 G HN 2.062 nan 8.290 nan 0.000 0.531 250 G N -1.349 107.424 108.800 -0.045 0.000 2.165 250 G HA2 0.272 4.230 3.960 -0.003 0.000 0.226 250 G HA3 0.272 4.230 3.960 -0.003 0.000 0.226 250 G C 0.716 175.586 174.900 -0.050 0.000 1.035 250 G CA 0.948 46.022 45.100 -0.043 0.000 0.744 250 G HN 2.248 nan 8.290 nan 0.000 0.501 251 A N -0.242 122.543 122.820 -0.057 0.000 2.327 251 A HA 0.785 5.103 4.320 -0.003 0.000 0.255 251 A C 1.307 178.870 177.584 -0.035 0.000 1.099 251 A CA 0.612 52.614 52.037 -0.059 0.000 0.801 251 A CB 0.338 19.295 19.000 -0.071 0.000 1.062 251 A HN 1.865 nan 8.150 nan 0.000 0.496 252 G N -1.003 107.784 108.800 -0.021 0.000 2.398 252 G HA2 0.362 4.320 3.960 -0.003 0.000 0.246 252 G HA3 0.362 4.320 3.960 -0.003 0.000 0.246 252 G C 0.767 175.700 174.900 0.055 0.000 1.289 252 G CA 0.239 45.348 45.100 0.015 0.000 0.869 252 G HN 1.086 nan 8.290 nan 0.000 0.543 253 V N 3.131 123.092 119.914 0.077 0.000 2.548 253 V HA 0.008 4.126 4.120 -0.003 0.000 0.249 253 V C 2.503 178.683 176.094 0.143 0.000 1.055 253 V CA 2.744 65.117 62.300 0.122 0.000 1.065 253 V CB -0.639 31.255 31.823 0.118 0.000 0.681 253 V HN 0.809 nan 8.190 nan 0.000 0.462 254 G N -0.383 108.485 108.800 0.113 0.000 2.484 254 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.215 254 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.215 254 G C 1.796 176.753 174.900 0.095 0.000 1.219 254 G CA 0.973 46.134 45.100 0.103 0.000 0.791 254 G HN 0.686 nan 8.290 nan 0.000 0.550 255 A N -0.127 122.759 122.820 0.110 0.000 1.940 255 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 255 A C 2.142 179.784 177.584 0.096 0.000 1.176 255 A CA 2.037 54.139 52.037 0.110 0.000 0.631 255 A CB -0.866 18.226 19.000 0.153 0.000 0.814 255 A HN 0.610 nan 8.150 nan 0.000 0.446 256 H N -0.552 118.535 119.070 0.027 0.000 2.326 256 H HA -0.071 4.483 4.556 -0.003 0.000 0.301 256 H C 2.059 177.382 175.328 -0.007 0.000 1.081 256 H CA 1.981 58.035 56.048 0.011 0.000 1.334 256 H CB -0.020 29.751 29.762 0.015 0.000 1.385 256 H HN 0.229 nan 8.280 nan 0.000 0.504 257 V N 0.752 120.615 119.914 -0.086 0.000 2.407 257 V HA -0.207 3.911 4.120 -0.003 0.000 0.248 257 V C 2.867 178.872 176.094 -0.149 0.000 1.055 257 V CA 1.337 63.557 62.300 -0.133 0.000 1.049 257 V CB -0.339 31.495 31.823 0.018 0.000 0.662 257 V HN 0.260 nan 8.190 nan 0.000 0.455 258 V N -0.506 119.355 119.914 -0.090 0.000 2.427 258 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 258 V C 2.397 178.357 176.094 -0.222 0.000 1.051 258 V CA 2.050 64.270 62.300 -0.133 0.000 1.048 258 V CB -0.572 31.223 31.823 -0.048 0.000 0.666 258 V HN 0.557 nan 8.190 nan 0.000 0.456 259 Q N 0.244 119.946 119.800 -0.162 0.000 2.084 259 Q HA -0.162 4.177 4.340 -0.003 0.000 0.202 259 Q C 2.078 177.979 176.000 -0.165 0.000 0.978 259 Q CA 2.203 57.927 55.803 -0.132 0.000 0.844 259 Q CB -0.546 28.143 28.738 -0.081 0.000 0.898 259 Q HN 0.440 nan 8.270 nan 0.000 0.426 260 V N 0.395 120.145 119.914 -0.274 0.000 2.295 260 V HA -0.278 3.841 4.120 -0.003 0.000 0.246 260 V C 2.332 178.261 176.094 -0.275 0.000 1.049 260 V CA 1.878 64.008 62.300 -0.284 0.000 1.024 260 V CB -0.630 30.971 31.823 -0.370 0.000 0.648 260 V HN 0.388 nan 8.190 nan 0.000 0.447 261 L N -1.299 119.734 121.223 -0.316 0.000 2.017 261 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 261 L C 2.507 179.071 176.870 -0.510 0.000 1.073 261 L CA 2.207 56.826 54.840 -0.368 0.000 0.745 261 L CB -0.738 41.120 42.059 -0.336 0.000 0.894 261 L HN 0.431 nan 8.230 nan 0.000 0.432 262 Y N 1.138 120.953 120.300 -0.809 0.000 2.165 262 Y HA -0.306 4.243 4.550 -0.003 0.000 0.286 262 Y C 2.294 178.036 175.900 -0.264 0.000 1.155 262 Y CA 1.856 59.552 58.100 -0.674 0.000 1.164 262 Y CB -0.241 37.923 38.460 -0.494 0.000 0.978 262 Y HN 0.220 nan 8.280 nan 0.000 0.513 263 D N -0.164 120.119 120.400 -0.195 0.000 2.144 263 D HA -0.195 4.443 4.640 -0.003 0.000 0.199 263 D C 1.747 177.916 176.300 -0.218 0.000 0.984 263 D CA 1.278 55.159 54.000 -0.199 0.000 0.834 263 D CB -0.397 40.348 40.800 -0.091 0.000 0.955 263 D HN 0.506 nan 8.370 nan 0.000 0.465 264 N N 0.342 118.917 118.700 -0.207 0.000 2.270 264 N HA -0.064 4.674 4.740 -0.003 0.000 0.181 264 N C 1.712 177.147 175.510 -0.125 0.000 1.016 264 N CA 0.841 53.792 53.050 -0.166 0.000 0.870 264 N CB 0.160 38.527 38.487 -0.200 0.000 0.979 264 N HN 0.084 nan 8.380 nan 0.000 0.431 265 A N 0.816 123.561 122.820 -0.126 0.000 1.897 265 A HA -0.033 4.285 4.320 -0.003 0.000 0.215 265 A C 2.462 179.981 177.584 -0.108 0.000 1.181 265 A CA 0.900 52.920 52.037 -0.027 0.000 0.620 265 A CB -0.577 18.534 19.000 0.186 0.000 0.821 265 A HN 0.073 nan 8.150 nan 0.000 0.443 266 V N 0.122 119.877 119.914 -0.265 0.000 2.427 266 V HA -0.225 3.894 4.120 -0.003 0.000 0.248 266 V C 2.472 178.484 176.094 -0.136 0.000 1.051 266 V CA 2.204 64.355 62.300 -0.250 0.000 1.048 266 V CB -0.565 31.012 31.823 -0.409 0.000 0.666 266 V HN 0.565 nan 8.190 nan 0.000 0.456 267 K N 0.071 120.396 120.400 -0.125 0.000 2.097 267 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 267 K C 2.055 178.624 176.600 -0.051 0.000 1.049 267 K CA 1.284 57.524 56.287 -0.078 0.000 0.933 267 K CB -0.040 32.413 32.500 -0.079 0.000 0.717 267 K HN 0.364 nan 8.250 nan 0.000 0.442 268 R N 0.308 120.781 120.500 -0.045 0.000 2.320 268 R HA 0.096 4.434 4.340 -0.003 0.000 0.211 268 R C -0.324 175.970 176.300 -0.010 0.000 0.931 268 R CA 0.163 56.252 56.100 -0.018 0.000 1.071 268 R CB -0.097 30.202 30.300 -0.001 0.000 1.025 268 R HN 0.324 nan 8.270 nan 0.000 0.495 269 N N 0.616 119.303 118.700 -0.022 0.000 2.740 269 N HA -0.190 4.548 4.740 -0.003 0.000 0.248 269 N C -0.864 174.649 175.510 0.006 0.000 1.062 269 N CA 0.222 53.266 53.050 -0.011 0.000 0.704 269 N CB -1.038 37.447 38.487 -0.003 0.000 0.968 269 N HN 0.270 nan 8.380 nan 0.000 0.547 270 I N 0.392 120.968 120.570 0.010 0.000 2.556 270 I HA -0.017 4.151 4.170 -0.003 0.000 0.284 270 I C 0.833 176.971 176.117 0.035 0.000 1.114 270 I CA -0.026 61.293 61.300 0.032 0.000 1.418 270 I CB 0.370 38.403 38.000 0.054 0.000 1.394 270 I HN 0.150 nan 8.210 nan 0.000 0.552 271 D N 7.435 127.858 120.400 0.039 0.000 2.342 271 D HA 0.142 4.780 4.640 -0.003 0.000 0.260 271 D C -0.955 175.374 176.300 0.049 0.000 1.278 271 D CA -0.160 53.868 54.000 0.047 0.000 0.910 271 D CB 0.579 41.409 40.800 0.050 0.000 1.079 271 D HN 0.169 nan 8.370 nan 0.000 0.496 272 L N 4.714 125.973 121.223 0.060 0.000 2.333 272 L HA 0.492 4.830 4.340 -0.003 0.000 0.280 272 L C -0.868 176.047 176.870 0.076 0.000 1.004 272 L CA -0.494 54.380 54.840 0.057 0.000 0.820 272 L CB 1.304 43.423 42.059 0.100 0.000 1.247 272 L HN 0.232 nan 8.230 nan 0.000 0.416 273 R N 6.224 126.764 120.500 0.066 0.000 2.388 273 R HA 0.563 4.901 4.340 -0.003 0.000 0.314 273 R C -0.744 175.604 176.300 0.080 0.000 0.959 273 R CA -0.869 55.283 56.100 0.088 0.000 0.851 273 R CB 1.500 31.866 30.300 0.110 0.000 1.168 273 R HN 0.530 nan 8.270 nan 0.000 0.472 274 M N 1.534 121.191 119.600 0.096 0.000 2.197 274 M HA 0.160 4.638 4.480 -0.003 0.000 0.305 274 M C 0.711 177.077 176.300 0.111 0.000 1.162 274 M CA -0.279 55.076 55.300 0.092 0.000 1.099 274 M CB 0.153 32.813 32.600 0.101 0.000 1.430 274 M HN 0.580 nan 8.290 nan 0.000 0.481 275 N N 0.006 118.765 118.700 0.098 0.000 2.721 275 N HA -0.140 4.598 4.740 -0.003 0.000 0.249 275 N C -0.956 174.575 175.510 0.034 0.000 1.072 275 N CA 0.739 53.836 53.050 0.077 0.000 0.710 275 N CB -1.450 37.134 38.487 0.162 0.000 0.993 275 N HN 0.661 nan 8.380 nan 0.000 0.547 276 T N 0.617 115.186 114.554 0.025 0.000 2.963 276 T HA 0.259 4.607 4.350 -0.003 0.000 0.328 276 T C 0.249 174.928 174.700 -0.036 0.000 1.048 276 T CA -0.580 61.518 62.100 -0.002 0.000 1.033 276 T CB 1.849 70.744 68.868 0.044 0.000 1.010 276 T HN 0.165 nan 8.240 nan 0.000 0.469 277 R N 2.051 122.508 120.500 -0.072 0.000 2.265 277 R HA 0.589 4.927 4.340 -0.003 0.000 0.319 277 R C 0.534 176.794 176.300 -0.067 0.000 1.006 277 R CA -0.446 55.618 56.100 -0.060 0.000 0.880 277 R CB 0.695 30.954 30.300 -0.068 0.000 1.077 277 R HN 0.723 nan 8.270 nan 0.000 0.454 278 G N 4.488 113.265 108.800 -0.037 0.000 2.364 278 G HA2 0.196 4.154 3.960 -0.003 0.000 0.267 278 G HA3 0.196 4.154 3.960 -0.003 0.000 0.267 278 G C 0.586 175.481 174.900 -0.009 0.000 1.233 278 G CA -0.506 44.579 45.100 -0.025 0.000 0.885 278 G HN 0.553 nan 8.290 nan 0.000 0.490 279 I N 0.836 121.410 120.570 0.008 0.000 3.194 279 I HA 0.237 4.405 4.170 -0.003 0.000 0.271 279 I C 0.899 177.030 176.117 0.024 0.000 1.150 279 I CA 0.853 62.174 61.300 0.035 0.000 1.440 279 I CB -0.209 37.855 38.000 0.107 0.000 1.276 279 I HN 0.502 nan 8.210 nan 0.000 0.457 280 E N 1.170 121.383 120.200 0.021 0.000 2.287 280 E HA 0.338 4.686 4.350 -0.003 0.000 0.274 280 E C -1.367 175.235 176.600 0.004 0.000 0.896 280 E CA -0.258 56.143 56.400 0.001 0.000 0.788 280 E CB 2.811 32.502 29.700 -0.015 0.000 1.244 280 E HN -0.181 nan 8.360 nan 0.000 0.408 281 V N 5.317 125.231 119.914 0.000 0.000 2.585 281 V HA 0.126 4.245 4.120 -0.003 0.000 0.296 281 V C 0.337 176.425 176.094 -0.011 0.000 1.035 281 V CA 0.185 62.490 62.300 0.007 0.000 1.084 281 V CB 0.427 32.252 31.823 0.003 0.000 0.953 281 V HN 0.558 nan 8.190 nan 0.000 0.483 282 L N 6.092 127.314 121.223 -0.002 0.000 2.309 282 L HA 0.631 4.969 4.340 -0.003 0.000 0.282 282 L C 0.011 176.872 176.870 -0.016 0.000 1.036 282 L CA -0.553 54.262 54.840 -0.042 0.000 0.806 282 L CB 1.226 43.228 42.059 -0.095 0.000 1.220 282 L HN 0.573 nan 8.230 nan 0.000 0.429 283 K N 0.896 121.275 120.400 -0.036 0.000 2.435 283 K HA 0.420 4.738 4.320 -0.003 0.000 0.251 283 K C -1.232 175.357 176.600 -0.019 0.000 0.954 283 K CA -1.020 55.260 56.287 -0.012 0.000 0.820 283 K CB 2.239 34.731 32.500 -0.014 0.000 1.292 283 K HN 0.601 nan 8.250 nan 0.000 0.436 284 D N -0.586 119.818 120.400 0.006 0.000 2.440 284 D HA -0.040 4.598 4.640 -0.003 0.000 0.269 284 D C 0.385 176.684 176.300 -0.001 0.000 1.249 284 D CA -0.327 53.676 54.000 0.005 0.000 1.055 284 D CB 0.140 40.958 40.800 0.030 0.000 1.104 284 D HN 0.638 nan 8.370 nan 0.000 0.561 285 D N -2.183 118.217 120.400 0.001 0.000 2.363 285 D HA -0.047 4.591 4.640 -0.003 0.000 0.226 285 D C 0.866 177.168 176.300 0.003 0.000 1.020 285 D CA 0.458 54.456 54.000 -0.002 0.000 0.892 285 D CB -0.114 40.684 40.800 -0.002 0.000 0.900 285 D HN 0.268 nan 8.370 nan 0.000 0.531 286 K N -0.420 119.987 120.400 0.011 0.000 2.373 286 K HA 0.258 4.577 4.320 -0.003 0.000 0.202 286 K C 0.987 177.595 176.600 0.014 0.000 1.025 286 K CA 0.243 56.539 56.287 0.015 0.000 1.115 286 K CB 0.895 33.410 32.500 0.025 0.000 0.858 286 K HN 0.228 nan 8.250 nan 0.000 0.525 287 G N 2.435 111.239 108.800 0.007 0.000 2.143 287 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.248 287 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.248 287 G C 0.239 175.144 174.900 0.008 0.000 0.991 287 G CA 0.832 45.933 45.100 0.000 0.000 0.689 287 G HN 0.424 nan 8.290 nan 0.000 0.522 288 T N -2.327 112.246 114.554 0.032 0.000 2.943 288 T HA 0.701 5.049 4.350 -0.003 0.000 0.284 288 T C 0.513 175.249 174.700 0.061 0.000 1.015 288 T CA -0.220 61.914 62.100 0.057 0.000 1.042 288 T CB 2.311 71.253 68.868 0.124 0.000 1.055 288 T HN 0.812 nan 8.240 nan 0.000 0.500 289 V N 3.285 123.239 119.914 0.068 0.000 2.763 289 V HA 0.213 4.331 4.120 -0.003 0.000 0.306 289 V C 1.375 177.542 176.094 0.122 0.000 1.059 289 V CA 0.422 62.769 62.300 0.078 0.000 1.138 289 V CB 0.611 32.478 31.823 0.073 0.000 0.940 289 V HN 1.109 nan 8.190 nan 0.000 0.489 290 K N 2.527 122.995 120.400 0.113 0.000 2.481 290 K HA 0.587 4.905 4.320 -0.003 0.000 0.210 290 K C 0.475 177.209 176.600 0.223 0.000 1.161 290 K CA 0.365 56.743 56.287 0.152 0.000 1.023 290 K CB 1.245 33.815 32.500 0.116 0.000 0.971 290 K HN 0.923 nan 8.250 nan 0.000 0.577 291 G N 1.101 110.018 108.800 0.195 0.000 2.345 291 G HA2 0.271 4.230 3.960 -0.003 0.000 0.285 291 G HA3 0.271 4.230 3.960 -0.003 0.000 0.285 291 G C -2.234 172.785 174.900 0.199 0.000 1.297 291 G CA -0.661 44.600 45.100 0.269 0.000 0.875 291 G HN 0.135 nan 8.290 nan 0.000 0.506 292 I N -0.402 120.315 120.570 0.244 0.000 2.692 292 I HA 0.626 4.795 4.170 -0.003 0.000 0.293 292 I C -1.438 174.787 176.117 0.181 0.000 1.200 292 I CA -1.086 60.304 61.300 0.151 0.000 1.036 292 I CB 1.867 39.924 38.000 0.095 0.000 1.258 292 I HN 0.721 nan 8.210 nan 0.000 0.421 293 L N 8.985 130.275 121.223 0.112 0.000 2.290 293 L HA 0.607 4.946 4.340 -0.003 0.000 0.284 293 L C -0.660 176.229 176.870 0.032 0.000 1.078 293 L CA 0.110 55.017 54.840 0.111 0.000 0.815 293 L CB 1.272 43.371 42.059 0.067 0.000 1.162 293 L HN 0.418 nan 8.230 nan 0.000 0.435 294 V N 2.344 122.201 119.914 -0.095 0.000 3.046 294 V HA 0.662 4.780 4.120 -0.003 0.000 0.316 294 V C -0.706 175.246 176.094 -0.236 0.000 1.104 294 V CA -1.030 61.144 62.300 -0.211 0.000 1.006 294 V CB 1.818 33.414 31.823 -0.379 0.000 1.058 294 V HN 0.832 nan 8.190 nan 0.000 0.440 295 K N 1.699 121.938 120.400 -0.269 0.000 2.507 295 K HA 0.624 4.942 4.320 -0.003 0.000 0.253 295 K C 0.026 176.466 176.600 -0.267 0.000 0.969 295 K CA -0.235 55.792 56.287 -0.434 0.000 0.908 295 K CB 1.041 33.150 32.500 -0.652 0.000 1.127 295 K HN 1.232 nan 8.250 nan 0.000 0.437 296 G N 3.212 111.922 108.800 -0.150 0.000 2.390 296 G HA2 0.084 4.043 3.960 -0.003 0.000 0.270 296 G HA3 0.084 4.043 3.960 -0.003 0.000 0.270 296 G C 0.704 175.535 174.900 -0.116 0.000 1.211 296 G CA -0.562 44.528 45.100 -0.017 0.000 0.842 296 G HN 0.859 nan 8.290 nan 0.000 0.519 297 M N 2.347 121.842 119.600 -0.174 0.000 2.159 297 M HA -0.073 4.405 4.480 -0.003 0.000 0.263 297 M C 1.286 177.306 176.300 -0.467 0.000 1.063 297 M CA 1.718 56.779 55.300 -0.399 0.000 1.110 297 M CB -0.030 32.196 32.600 -0.622 0.000 1.374 297 M HN 0.708 nan 8.290 nan 0.000 0.411 298 Y N -1.034 119.279 120.300 0.020 0.000 2.524 298 Y HA 0.188 4.736 4.550 -0.003 0.000 0.270 298 Y C 1.701 177.619 175.900 0.030 0.000 1.094 298 Y CA 0.288 58.407 58.100 0.033 0.000 1.276 298 Y CB 0.405 38.895 38.460 0.050 0.000 1.130 298 Y HN 0.040 nan 8.280 nan 0.000 0.536 299 K N 0.223 120.713 120.400 0.149 0.000 2.358 299 K HA 0.352 4.670 4.320 -0.003 0.000 0.200 299 K C 0.650 177.307 176.600 0.094 0.000 1.030 299 K CA 0.634 56.985 56.287 0.105 0.000 1.097 299 K CB 1.009 33.547 32.500 0.063 0.000 0.862 299 K HN 0.374 nan 8.250 nan 0.000 0.534 300 G N 1.309 110.142 108.800 0.055 0.000 2.615 300 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.218 300 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.218 300 G C -0.855 174.075 174.900 0.050 0.000 1.339 300 G CA -0.759 44.356 45.100 0.025 0.000 0.884 300 G HN 0.156 nan 8.290 nan 0.000 0.559 301 Y N 0.723 121.080 120.300 0.095 0.000 2.346 301 Y HA 0.552 5.100 4.550 -0.003 0.000 0.330 301 Y C 0.907 176.934 175.900 0.210 0.000 1.178 301 Y CA 1.287 59.436 58.100 0.082 0.000 1.331 301 Y CB 0.847 39.340 38.460 0.055 0.000 1.253 301 Y HN 0.841 nan 8.280 nan 0.000 0.529 302 Y N 0.837 121.284 120.300 0.245 0.000 2.656 302 Y HA 0.579 5.127 4.550 -0.003 0.000 0.334 302 Y C -1.800 174.285 175.900 0.310 0.000 1.179 302 Y CA -2.422 55.809 58.100 0.219 0.000 1.050 302 Y CB 0.929 39.416 38.460 0.044 0.000 1.308 302 Y HN 0.605 nan 8.280 nan 0.000 0.456 303 W N 1.468 122.919 121.300 0.251 0.000 2.781 303 W HA 0.845 5.504 4.660 -0.003 0.000 0.345 303 W C -2.293 174.372 176.519 0.244 0.000 1.085 303 W CA -1.643 55.778 57.345 0.126 0.000 1.198 303 W CB 0.963 30.474 29.460 0.085 0.000 1.423 303 W HN 0.545 nan 8.180 nan 0.000 0.532 304 V N 2.800 122.878 119.914 0.273 0.000 2.459 304 V HA 0.267 4.385 4.120 -0.003 0.000 0.295 304 V C 0.059 176.246 176.094 0.154 0.000 1.029 304 V CA -1.024 61.340 62.300 0.105 0.000 0.874 304 V CB 1.484 33.402 31.823 0.160 0.000 0.985 304 V HN 0.531 nan 8.190 nan 0.000 0.438 305 K N 3.591 123.953 120.400 -0.064 0.000 2.258 305 K HA 0.749 5.067 4.320 -0.003 0.000 0.284 305 K C -0.455 176.221 176.600 0.127 0.000 1.051 305 K CA -0.067 56.292 56.287 0.119 0.000 0.923 305 K CB 1.005 33.480 32.500 -0.042 0.000 1.046 305 K HN 0.912 nan 8.250 nan 0.000 0.474 306 A N 3.457 126.385 122.820 0.180 0.000 2.606 306 A HA 0.262 4.581 4.320 -0.003 0.000 0.293 306 A C -0.459 177.227 177.584 0.170 0.000 1.082 306 A CA -0.768 51.357 52.037 0.147 0.000 0.685 306 A CB 1.284 20.367 19.000 0.139 0.000 1.284 306 A HN 0.815 nan 8.150 nan 0.000 0.408 307 D N 0.279 120.782 120.400 0.172 0.000 2.194 307 D HA 0.263 4.902 4.640 -0.003 0.000 0.204 307 D C 0.810 177.304 176.300 0.324 0.000 0.964 307 D CA 2.001 56.144 54.000 0.238 0.000 0.846 307 D CB 0.337 41.269 40.800 0.221 0.000 0.962 307 D HN 0.803 nan 8.370 nan 0.000 0.490 308 A N 0.100 123.075 122.820 0.258 0.000 2.475 308 A HA 0.586 4.905 4.320 -0.003 0.000 0.301 308 A C -1.022 176.669 177.584 0.178 0.000 1.059 308 A CA -0.525 51.658 52.037 0.243 0.000 0.710 308 A CB 2.170 21.348 19.000 0.296 0.000 1.288 308 A HN -0.098 nan 8.150 nan 0.000 0.408 309 V N 2.436 122.452 119.914 0.170 0.000 2.540 309 V HA 0.467 4.586 4.120 -0.003 0.000 0.302 309 V C -0.664 175.529 176.094 0.166 0.000 1.035 309 V CA -0.231 62.148 62.300 0.132 0.000 0.873 309 V CB 1.636 33.514 31.823 0.091 0.000 0.992 309 V HN 0.721 nan 8.190 nan 0.000 0.428 310 I N 5.688 126.335 120.570 0.129 0.000 2.382 310 I HA 0.396 4.564 4.170 -0.003 0.000 0.285 310 I C -0.543 175.626 176.117 0.086 0.000 1.007 310 I CA -0.399 60.982 61.300 0.136 0.000 1.142 310 I CB 1.456 39.508 38.000 0.087 0.000 1.289 310 I HN 0.335 nan 8.210 nan 0.000 0.453 311 L N 6.456 127.728 121.223 0.081 0.000 2.278 311 L HA 0.502 4.840 4.340 -0.003 0.000 0.287 311 L C 0.631 177.534 176.870 0.055 0.000 1.072 311 L CA -0.125 54.745 54.840 0.051 0.000 0.819 311 L CB 1.054 43.134 42.059 0.034 0.000 1.176 311 L HN 0.738 nan 8.230 nan 0.000 0.435 312 A N 1.253 124.100 122.820 0.045 0.000 3.176 312 A HA 0.261 4.579 4.320 -0.003 0.000 0.265 312 A C 0.824 178.430 177.584 0.037 0.000 0.936 312 A CA -0.262 51.805 52.037 0.051 0.000 1.033 312 A CB -0.102 18.934 19.000 0.060 0.000 1.158 312 A HN 0.718 nan 8.150 nan 0.000 0.485 313 T N -2.759 111.813 114.554 0.029 0.000 3.144 313 T HA 0.462 4.811 4.350 -0.003 0.000 0.249 313 T C 1.189 175.903 174.700 0.024 0.000 1.089 313 T CA 0.812 62.927 62.100 0.024 0.000 0.989 313 T CB -0.301 68.580 68.868 0.021 0.000 0.992 313 T HN 2.036 nan 8.240 nan 0.000 0.540 314 G N 0.290 109.102 108.800 0.019 0.000 2.698 314 G HA2 0.177 4.135 3.960 -0.003 0.000 0.233 314 G HA3 0.177 4.135 3.960 -0.003 0.000 0.233 314 G C 0.174 175.055 174.900 -0.031 0.000 1.352 314 G CA -0.543 44.553 45.100 -0.006 0.000 0.879 314 G HN 0.911 nan 8.290 nan 0.000 0.567 315 G N -1.765 106.976 108.800 -0.099 0.000 2.543 315 G HA2 0.734 4.692 3.960 -0.003 0.000 0.267 315 G HA3 0.734 4.692 3.960 -0.003 0.000 0.267 315 G C 0.343 175.257 174.900 0.024 0.000 1.406 315 G CA 0.306 45.332 45.100 -0.124 0.000 1.048 315 G HN 1.747 nan 8.290 nan 0.000 0.548 316 F N -2.308 117.577 119.950 -0.109 0.000 2.814 316 F HA 0.625 5.150 4.527 -0.003 0.000 0.326 316 F C 1.519 177.291 175.800 -0.047 0.000 1.159 316 F CA -0.208 57.755 58.000 -0.062 0.000 1.234 316 F CB 0.217 39.184 39.000 -0.055 0.000 1.016 316 F HN 0.366 nan 8.300 nan 0.000 0.510 317 A N 0.726 123.387 122.820 -0.265 0.000 2.121 317 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 317 A C 2.172 179.734 177.584 -0.036 0.000 1.154 317 A CA 1.422 53.336 52.037 -0.205 0.000 0.679 317 A CB -0.355 18.527 19.000 -0.197 0.000 0.795 317 A HN 0.337 nan 8.150 nan 0.000 0.458 318 K N 0.683 121.092 120.400 0.014 0.000 2.296 318 K HA -0.022 4.296 4.320 -0.003 0.000 0.200 318 K C 0.569 177.213 176.600 0.074 0.000 1.048 318 K CA 0.398 56.714 56.287 0.047 0.000 0.966 318 K CB -0.177 32.356 32.500 0.054 0.000 0.754 318 K HN 0.360 nan 8.250 nan 0.000 0.466 319 N N 1.559 120.324 118.700 0.109 0.000 2.605 319 N HA -0.028 4.710 4.740 -0.003 0.000 0.258 319 N C 0.087 175.672 175.510 0.124 0.000 1.156 319 N CA 0.173 53.297 53.050 0.122 0.000 1.008 319 N CB -0.259 38.321 38.487 0.155 0.000 1.354 319 N HN 0.276 nan 8.380 nan 0.000 0.509 320 N N 2.131 120.884 118.700 0.089 0.000 2.244 320 N HA -0.146 4.592 4.740 -0.003 0.000 0.183 320 N C 0.303 175.857 175.510 0.074 0.000 1.016 320 N CA 1.011 54.110 53.050 0.082 0.000 0.866 320 N CB 0.501 39.034 38.487 0.078 0.000 0.980 320 N HN 0.437 nan 8.380 nan 0.000 0.430 321 E N 0.762 120.998 120.200 0.060 0.000 2.077 321 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 321 E C 1.998 178.621 176.600 0.037 0.000 0.989 321 E CA 0.935 57.359 56.400 0.039 0.000 0.800 321 E CB -0.234 29.480 29.700 0.024 0.000 0.746 321 E HN 0.305 nan 8.360 nan 0.000 0.452 322 R N 0.288 120.819 120.500 0.051 0.000 2.073 322 R HA -0.059 4.279 4.340 -0.003 0.000 0.229 322 R C 2.074 178.444 176.300 0.117 0.000 1.120 322 R CA 0.948 57.063 56.100 0.026 0.000 0.967 322 R CB -0.197 30.071 30.300 -0.054 0.000 0.862 322 R HN 0.066 nan 8.270 nan 0.000 0.436 323 V N 1.181 121.225 119.914 0.218 0.000 2.332 323 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 323 V C 2.405 178.549 176.094 0.083 0.000 1.055 323 V CA 2.029 64.452 62.300 0.205 0.000 1.038 323 V CB -0.671 31.215 31.823 0.105 0.000 0.651 323 V HN 0.567 nan 8.190 nan 0.000 0.450 324 A N -0.843 122.008 122.820 0.051 0.000 2.067 324 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 324 A C 2.261 179.852 177.584 0.011 0.000 1.158 324 A CA 1.489 53.539 52.037 0.021 0.000 0.661 324 A CB -0.351 18.666 19.000 0.029 0.000 0.801 324 A HN 0.550 nan 8.150 nan 0.000 0.452 325 K N -0.664 119.743 120.400 0.012 0.000 2.155 325 K HA 0.079 4.398 4.320 -0.003 0.000 0.203 325 K C 1.605 178.197 176.600 -0.014 0.000 1.052 325 K CA 0.965 57.248 56.287 -0.007 0.000 0.948 325 K CB -0.190 32.298 32.500 -0.021 0.000 0.728 325 K HN 0.461 nan 8.250 nan 0.000 0.448 326 L N 0.067 121.291 121.223 0.003 0.000 2.249 326 L HA 0.007 4.346 4.340 -0.003 0.000 0.207 326 L C 0.491 177.346 176.870 -0.025 0.000 1.090 326 L CA 0.538 55.374 54.840 -0.007 0.000 0.802 326 L CB 0.331 42.421 42.059 0.051 0.000 0.947 326 L HN 0.043 nan 8.230 nan 0.000 0.453 327 D N -1.416 118.974 120.400 -0.017 0.000 2.330 327 D HA 0.187 4.825 4.640 -0.003 0.000 0.249 327 D C -2.106 174.167 176.300 -0.045 0.000 1.306 327 D CA -1.662 52.313 54.000 -0.042 0.000 0.956 327 D CB 1.623 42.388 40.800 -0.057 0.000 1.261 327 D HN -0.223 nan 8.370 nan 0.000 0.544 328 P HA -0.122 nan 4.420 nan 0.000 0.219 328 P C 1.357 178.643 177.300 -0.024 0.000 1.146 328 P CA 0.968 64.057 63.100 -0.019 0.000 0.808 328 P CB 0.268 31.962 31.700 -0.010 0.000 0.779 329 S N -1.331 114.337 115.700 -0.053 0.000 2.515 329 S HA -0.033 4.435 4.470 -0.003 0.000 0.231 329 S C 1.514 175.984 174.600 -0.217 0.000 0.987 329 S CA 0.759 58.917 58.200 -0.070 0.000 0.936 329 S CB -1.210 61.947 63.200 -0.072 0.000 0.766 329 S HN 0.129 nan 8.310 nan 0.000 0.528 330 L N 0.430 121.480 121.223 -0.288 0.000 2.607 330 L HA 0.320 4.659 4.340 -0.003 0.000 0.228 330 L C 1.039 177.842 176.870 -0.111 0.000 1.123 330 L CA -0.193 54.316 54.840 -0.552 0.000 0.890 330 L CB -0.042 41.761 42.059 -0.427 0.000 1.103 330 L HN 0.194 nan 8.230 nan 0.000 0.468 331 K N 1.053 121.472 120.400 0.030 0.000 2.451 331 K HA 0.165 4.483 4.320 -0.003 0.000 0.280 331 K C 1.091 177.826 176.600 0.225 0.000 1.020 331 K CA 1.012 57.364 56.287 0.108 0.000 1.008 331 K CB 0.487 33.029 32.500 0.070 0.000 0.917 331 K HN 0.233 nan 8.250 nan 0.000 0.478 332 G N 3.631 112.545 108.800 0.189 0.000 2.195 332 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.246 332 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.246 332 G C -0.101 174.906 174.900 0.179 0.000 0.984 332 G CA -0.219 44.973 45.100 0.152 0.000 0.633 332 G HN 0.521 nan 8.290 nan 0.000 0.525 333 F N 1.074 121.025 119.950 0.002 0.000 2.459 333 F HA 0.572 5.097 4.527 -0.003 0.000 0.346 333 F C 1.516 177.315 175.800 -0.003 0.000 1.128 333 F CA -0.716 57.283 58.000 -0.002 0.000 1.268 333 F CB 0.445 39.448 39.000 0.005 0.000 1.161 333 F HN 0.043 nan 8.300 nan 0.000 0.583 334 I N 1.276 121.909 120.570 0.105 0.000 2.823 334 I HA 0.154 4.322 4.170 -0.003 0.000 0.290 334 I C 0.399 176.574 176.117 0.098 0.000 1.091 334 I CA -0.023 61.311 61.300 0.056 0.000 1.365 334 I CB 1.094 39.085 38.000 -0.014 0.000 1.427 334 I HN 0.536 nan 8.210 nan 0.000 0.583 335 S N 1.114 116.851 115.700 0.060 0.000 2.607 335 S HA 0.332 4.801 4.470 -0.003 0.000 0.303 335 S C 0.679 175.304 174.600 0.042 0.000 1.086 335 S CA -0.256 57.986 58.200 0.069 0.000 0.995 335 S CB 1.585 64.819 63.200 0.056 0.000 1.084 335 S HN 0.743 nan 8.310 nan 0.000 0.507 336 T N 0.188 114.789 114.554 0.080 0.000 3.129 336 T HA 0.229 4.577 4.350 -0.003 0.000 0.251 336 T C 0.506 175.239 174.700 0.056 0.000 1.117 336 T CA -0.027 62.115 62.100 0.069 0.000 1.034 336 T CB -0.769 68.214 68.868 0.192 0.000 0.968 336 T HN 0.577 nan 8.240 nan 0.000 0.526 337 N N 2.159 120.883 118.700 0.041 0.000 2.463 337 N HA 0.293 5.031 4.740 -0.003 0.000 0.270 337 N C -0.169 175.353 175.510 0.021 0.000 1.205 337 N CA -0.807 52.259 53.050 0.027 0.000 0.974 337 N CB 0.729 39.223 38.487 0.012 0.000 1.197 337 N HN 0.450 nan 8.380 nan 0.000 0.504 338 Q N 0.755 120.580 119.800 0.041 0.000 2.432 338 Q HA 0.129 4.467 4.340 -0.003 0.000 0.264 338 Q C -2.063 173.970 176.000 0.056 0.000 1.035 338 Q CA -0.781 55.060 55.803 0.063 0.000 0.908 338 Q CB 0.247 29.045 28.738 0.100 0.000 1.280 338 Q HN 0.335 nan 8.270 nan 0.000 0.455 339 P HA -0.091 nan 4.420 nan 0.000 0.222 339 P C 0.569 177.953 177.300 0.140 0.000 1.147 339 P CA 1.588 64.752 63.100 0.107 0.000 0.790 339 P CB 0.040 31.850 31.700 0.185 0.000 0.780 340 G N -0.332 108.554 108.800 0.144 0.000 3.042 340 G HA2 0.227 4.185 3.960 -0.003 0.000 0.212 340 G HA3 0.227 4.185 3.960 -0.003 0.000 0.212 340 G C 0.818 175.770 174.900 0.087 0.000 1.166 340 G CA 0.171 45.344 45.100 0.122 0.000 0.767 340 G HN 0.365 nan 8.290 nan 0.000 0.546 341 A N 1.117 123.982 122.820 0.075 0.000 3.063 341 A HA 0.472 4.791 4.320 -0.003 0.000 0.263 341 A C 1.232 178.863 177.584 0.078 0.000 1.736 341 A CA 0.053 52.124 52.037 0.057 0.000 1.408 341 A CB -0.421 18.594 19.000 0.025 0.000 1.108 341 A HN 0.773 nan 8.150 nan 0.000 0.621 342 V N -1.645 118.323 119.914 0.091 0.000 3.477 342 V HA 0.561 4.679 4.120 -0.003 0.000 0.297 342 V C 1.040 177.202 176.094 0.115 0.000 1.433 342 V CA 0.457 62.822 62.300 0.108 0.000 1.052 342 V CB -0.602 31.265 31.823 0.073 0.000 0.895 342 V HN 1.607 nan 8.190 nan 0.000 0.438 343 G N 2.030 110.900 108.800 0.116 0.000 2.141 343 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.242 343 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.242 343 G C 0.451 175.349 174.900 -0.002 0.000 0.982 343 G CA 0.503 45.646 45.100 0.072 0.000 0.662 343 G HN 0.711 nan 8.290 nan 0.000 0.527 344 D N 0.525 120.931 120.400 0.010 0.000 2.219 344 D HA -0.013 4.625 4.640 -0.003 0.000 0.205 344 D C 2.195 178.490 176.300 -0.008 0.000 0.970 344 D CA 1.561 55.557 54.000 -0.006 0.000 0.851 344 D CB -1.081 39.720 40.800 0.002 0.000 0.943 344 D HN 0.654 nan 8.370 nan 0.000 0.488 345 G N 1.181 109.983 108.800 0.003 0.000 2.418 345 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.217 345 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.217 345 G C 1.925 176.820 174.900 -0.008 0.000 1.158 345 G CA 0.629 45.731 45.100 0.003 0.000 0.771 345 G HN 0.296 nan 8.290 nan 0.000 0.545 346 L N 0.514 121.727 121.223 -0.016 0.000 2.042 346 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 346 L C 2.581 179.418 176.870 -0.054 0.000 1.076 346 L CA 1.307 56.123 54.840 -0.040 0.000 0.749 346 L CB -0.425 41.588 42.059 -0.076 0.000 0.893 346 L HN 0.100 nan 8.230 nan 0.000 0.432 347 D N -0.292 120.073 120.400 -0.059 0.000 2.123 347 D HA -0.161 4.477 4.640 -0.003 0.000 0.196 347 D C 2.314 178.591 176.300 -0.038 0.000 0.992 347 D CA 1.167 55.134 54.000 -0.055 0.000 0.833 347 D CB -0.339 40.431 40.800 -0.050 0.000 0.954 347 D HN 0.103 nan 8.370 nan 0.000 0.455 348 V N 1.397 121.295 119.914 -0.026 0.000 2.295 348 V HA -0.245 3.874 4.120 -0.003 0.000 0.246 348 V C 2.550 178.630 176.094 -0.023 0.000 1.049 348 V CA 1.846 64.135 62.300 -0.019 0.000 1.024 348 V CB -0.905 30.913 31.823 -0.008 0.000 0.648 348 V HN 0.200 nan 8.190 nan 0.000 0.447 349 A N -0.438 122.368 122.820 -0.024 0.000 1.883 349 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 349 A C 2.195 179.756 177.584 -0.038 0.000 1.186 349 A CA 2.063 54.082 52.037 -0.029 0.000 0.624 349 A CB -0.520 18.463 19.000 -0.028 0.000 0.822 349 A HN 0.632 nan 8.150 nan 0.000 0.444 350 E N -0.314 119.861 120.200 -0.043 0.000 2.106 350 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 350 E C 1.656 178.230 176.600 -0.042 0.000 0.984 350 E CA 1.034 57.407 56.400 -0.046 0.000 0.806 350 E CB -0.214 29.453 29.700 -0.054 0.000 0.750 350 E HN 0.535 nan 8.360 nan 0.000 0.458 351 N N 0.733 119.409 118.700 -0.040 0.000 2.289 351 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 351 N C 1.393 176.881 175.510 -0.037 0.000 1.016 351 N CA 1.046 54.074 53.050 -0.037 0.000 0.872 351 N CB -0.139 38.328 38.487 -0.034 0.000 0.973 351 N HN 0.100 nan 8.380 nan 0.000 0.433 352 A N -0.516 122.283 122.820 -0.036 0.000 2.238 352 A HA 0.406 4.725 4.320 -0.003 0.000 0.208 352 A C 1.550 179.110 177.584 -0.041 0.000 1.177 352 A CA 1.000 53.015 52.037 -0.036 0.000 0.804 352 A CB -0.232 18.747 19.000 -0.034 0.000 0.823 352 A HN 0.338 nan 8.150 nan 0.000 0.482 353 G N -2.094 106.682 108.800 -0.041 0.000 2.201 353 G HA2 -0.022 3.937 3.960 -0.003 0.000 0.212 353 G HA3 -0.022 3.937 3.960 -0.003 0.000 0.212 353 G C 0.734 175.607 174.900 -0.045 0.000 0.994 353 G CA 0.047 45.122 45.100 -0.042 0.000 0.644 353 G HN 1.388 nan 8.290 nan 0.000 0.508 354 G N 0.585 109.356 108.800 -0.048 0.000 2.441 354 G HA2 0.640 4.598 3.960 -0.003 0.000 0.243 354 G HA3 0.640 4.598 3.960 -0.003 0.000 0.243 354 G C 0.410 175.284 174.900 -0.044 0.000 1.281 354 G CA 0.977 46.048 45.100 -0.049 0.000 0.854 354 G HN 1.523 nan 8.290 nan 0.000 0.560 355 A N 1.852 124.648 122.820 -0.041 0.000 2.303 355 A HA 0.754 5.073 4.320 -0.003 0.000 0.317 355 A C 0.140 177.704 177.584 -0.033 0.000 1.149 355 A CA -0.601 51.415 52.037 -0.036 0.000 0.822 355 A CB 0.811 19.793 19.000 -0.030 0.000 1.131 355 A HN 0.661 nan 8.150 nan 0.000 0.493 356 L N 0.948 122.152 121.223 -0.032 0.000 2.358 356 L HA 0.687 5.025 4.340 -0.003 0.000 0.268 356 L C 0.163 177.026 176.870 -0.011 0.000 1.032 356 L CA -0.776 54.049 54.840 -0.025 0.000 0.805 356 L CB 1.766 43.801 42.059 -0.039 0.000 1.253 356 L HN 0.957 nan 8.230 nan 0.000 0.452 357 K N -1.167 119.237 120.400 0.008 0.000 2.556 357 K HA 0.414 4.732 4.320 -0.003 0.000 0.274 357 K C -1.068 175.573 176.600 0.067 0.000 0.966 357 K CA -0.806 55.498 56.287 0.027 0.000 0.865 357 K CB 1.948 34.464 32.500 0.025 0.000 1.444 357 K HN 0.392 nan 8.250 nan 0.000 0.433 358 D N 0.654 121.113 120.400 0.098 0.000 3.012 358 D HA -0.161 4.477 4.640 -0.003 0.000 0.222 358 D C 0.790 177.174 176.300 0.140 0.000 1.167 358 D CA 1.060 55.184 54.000 0.207 0.000 0.854 358 D CB -0.522 40.450 40.800 0.286 0.000 1.107 358 D HN 0.631 nan 8.370 nan 0.000 0.421 359 M N -0.218 119.412 119.600 0.051 0.000 2.279 359 M HA -0.163 4.316 4.480 -0.003 0.000 0.264 359 M C 2.306 178.633 176.300 0.044 0.000 1.062 359 M CA 1.479 56.832 55.300 0.088 0.000 1.099 359 M CB -0.636 31.974 32.600 0.017 0.000 1.394 359 M HN 0.380 nan 8.290 nan 0.000 0.426 360 Q N -0.056 119.643 119.800 -0.169 0.000 2.364 360 Q HA -0.140 4.199 4.340 -0.003 0.000 0.207 360 Q C -0.471 175.346 176.000 -0.306 0.000 0.970 360 Q CA 0.906 56.544 55.803 -0.275 0.000 0.888 360 Q CB -0.674 27.804 28.738 -0.434 0.000 0.951 360 Q HN 0.392 nan 8.270 nan 0.000 0.469 361 Y N 1.311 121.639 120.300 0.047 0.000 2.535 361 Y HA 0.446 4.995 4.550 -0.002 0.000 0.349 361 Y C 0.005 175.912 175.900 0.012 0.000 0.992 361 Y CA -0.784 57.333 58.100 0.029 0.000 1.248 361 Y CB 0.443 38.925 38.460 0.036 0.000 1.124 361 Y HN -0.023 nan 8.280 nan 0.000 0.520 362 I N 3.126 123.760 120.570 0.106 0.000 2.436 362 I HA 0.274 4.443 4.170 -0.003 0.000 0.289 362 I C -0.440 175.695 176.117 0.030 0.000 1.010 362 I CA -0.961 60.341 61.300 0.004 0.000 1.098 362 I CB 1.997 39.954 38.000 -0.073 0.000 1.266 362 I HN 0.447 nan 8.210 nan 0.000 0.434 363 Q N 5.181 125.018 119.800 0.061 0.000 2.256 363 Q HA 0.685 5.023 4.340 -0.003 0.000 0.254 363 Q C -0.899 175.156 176.000 0.091 0.000 0.916 363 Q CA -0.641 55.212 55.803 0.083 0.000 0.932 363 Q CB 1.701 30.520 28.738 0.135 0.000 1.207 363 Q HN 0.791 nan 8.270 nan 0.000 0.426 364 A N 4.164 127.011 122.820 0.046 0.000 2.290 364 A HA 0.271 4.589 4.320 -0.003 0.000 0.310 364 A C -1.040 176.585 177.584 0.068 0.000 1.202 364 A CA -0.585 51.492 52.037 0.066 0.000 0.837 364 A CB 0.691 19.698 19.000 0.012 0.000 1.139 364 A HN 0.873 nan 8.150 nan 0.000 0.509 365 H N 4.401 123.458 119.070 -0.021 0.000 2.646 365 H HA 0.230 4.784 4.556 -0.003 0.000 0.325 365 H C -1.810 173.466 175.328 -0.085 0.000 1.075 365 H CA -1.720 54.219 56.048 -0.182 0.000 1.421 365 H CB 1.708 31.192 29.762 -0.463 0.000 1.461 365 H HN 0.360 nan 8.280 nan 0.000 0.525 366 P HA -0.073 nan 4.420 nan 0.000 0.221 366 P C 0.358 177.727 177.300 0.115 0.000 1.150 366 P CA 1.033 64.158 63.100 0.042 0.000 0.800 366 P CB 0.169 31.845 31.700 -0.041 0.000 0.787 367 T N -2.324 112.394 114.554 0.274 0.000 3.331 367 T HA 0.510 4.859 4.350 -0.003 0.000 0.381 367 T C -0.404 174.246 174.700 -0.084 0.000 1.656 367 T CA -0.868 61.277 62.100 0.075 0.000 1.453 367 T CB -0.527 68.362 68.868 0.036 0.000 1.066 367 T HN -0.181 nan 8.240 nan 0.000 0.655 368 L N 2.749 123.919 121.223 -0.088 0.000 2.326 368 L HA 0.606 4.944 4.340 -0.003 0.000 0.278 368 L C 0.573 177.361 176.870 -0.136 0.000 1.092 368 L CA -0.076 54.682 54.840 -0.136 0.000 0.810 368 L CB 1.467 43.475 42.059 -0.085 0.000 1.153 368 L HN 0.644 nan 8.230 nan 0.000 0.439 369 S N 3.121 118.734 115.700 -0.145 0.000 2.516 369 S HA 0.098 4.566 4.470 -0.003 0.000 0.282 369 S C 1.268 175.800 174.600 -0.113 0.000 1.286 369 S CA -0.522 57.601 58.200 -0.129 0.000 1.066 369 S CB 0.757 63.897 63.200 -0.099 0.000 0.884 369 S HN 0.563 nan 8.310 nan 0.000 0.491 370 V N 6.255 126.093 119.914 -0.127 0.000 2.343 370 V HA -0.147 3.971 4.120 -0.003 0.000 0.247 370 V C 2.566 178.605 176.094 -0.093 0.000 1.051 370 V CA 2.304 64.532 62.300 -0.120 0.000 1.036 370 V CB -0.741 30.997 31.823 -0.142 0.000 0.654 370 V HN 0.946 nan 8.190 nan 0.000 0.451 371 K N 0.031 120.386 120.400 -0.076 0.000 2.025 371 K HA -0.102 4.216 4.320 -0.003 0.000 0.207 371 K C 1.992 178.554 176.600 -0.063 0.000 1.049 371 K CA 1.617 57.870 56.287 -0.056 0.000 0.933 371 K CB -0.433 32.049 32.500 -0.029 0.000 0.714 371 K HN 0.495 nan 8.250 nan 0.000 0.438 372 G N -1.140 107.627 108.800 -0.054 0.000 2.796 372 G HA2 0.110 4.068 3.960 -0.003 0.000 0.210 372 G HA3 0.110 4.068 3.960 -0.003 0.000 0.210 372 G C 0.797 175.648 174.900 -0.082 0.000 1.146 372 G CA 0.350 45.421 45.100 -0.049 0.000 0.779 372 G HN 0.508 nan 8.290 nan 0.000 0.535 373 G N -0.699 108.046 108.800 -0.092 0.000 2.179 373 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.257 373 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.257 373 G C 0.286 175.116 174.900 -0.116 0.000 1.010 373 G CA 0.830 45.865 45.100 -0.108 0.000 0.736 373 G HN 1.563 nan 8.290 nan 0.000 0.513 374 V N -3.479 116.378 119.914 -0.095 0.000 2.864 374 V HA 0.846 4.964 4.120 -0.003 0.000 0.314 374 V C 0.705 176.743 176.094 -0.094 0.000 1.073 374 V CA -1.244 61.006 62.300 -0.084 0.000 0.956 374 V CB 2.026 33.832 31.823 -0.029 0.000 1.023 374 V HN 0.460 nan 8.190 nan 0.000 0.435 375 M N 2.826 122.357 119.600 -0.114 0.000 2.245 375 M HA 0.432 4.911 4.480 -0.003 0.000 0.344 375 M C -1.019 175.167 176.300 -0.190 0.000 1.170 375 M CA 0.080 55.230 55.300 -0.250 0.000 1.135 375 M CB 1.119 33.521 32.600 -0.329 0.000 1.574 375 M HN 0.701 nan 8.290 nan 0.000 0.452 376 V N 4.504 124.218 119.914 -0.333 0.000 2.347 376 V HA 0.185 4.303 4.120 -0.003 0.000 0.280 376 V C 0.459 176.408 176.094 -0.241 0.000 1.021 376 V CA -0.674 61.349 62.300 -0.460 0.000 0.847 376 V CB 1.255 32.709 31.823 -0.615 0.000 0.990 376 V HN 0.953 nan 8.190 nan 0.000 0.444 377 T N 2.612 117.153 114.554 -0.021 0.000 2.946 377 T HA -0.035 4.313 4.350 -0.003 0.000 0.311 377 T C 1.242 175.979 174.700 0.062 0.000 1.063 377 T CA 0.493 62.636 62.100 0.072 0.000 1.139 377 T CB 0.506 69.456 68.868 0.136 0.000 0.994 377 T HN 0.957 nan 8.240 nan 0.000 0.547 378 E N 2.833 123.108 120.200 0.124 0.000 2.265 378 E HA -0.089 4.259 4.350 -0.003 0.000 0.196 378 E C 2.099 178.698 176.600 -0.002 0.000 0.996 378 E CA 1.059 57.479 56.400 0.034 0.000 0.832 378 E CB -0.353 29.332 29.700 -0.025 0.000 0.756 378 E HN 0.799 nan 8.360 nan 0.000 0.491 379 A N 0.092 122.920 122.820 0.013 0.000 2.070 379 A HA -0.120 4.198 4.320 -0.003 0.000 0.220 379 A C 2.250 179.806 177.584 -0.046 0.000 1.159 379 A CA 1.118 53.150 52.037 -0.009 0.000 0.656 379 A CB -0.355 18.648 19.000 0.005 0.000 0.800 379 A HN 0.223 nan 8.150 nan 0.000 0.453 380 V N -0.165 119.708 119.914 -0.068 0.000 2.343 380 V HA -0.262 3.857 4.120 -0.003 0.000 0.247 380 V C 2.623 178.644 176.094 -0.121 0.000 1.051 380 V CA 2.261 64.465 62.300 -0.161 0.000 1.036 380 V CB -0.744 30.950 31.823 -0.215 0.000 0.654 380 V HN 0.556 nan 8.190 nan 0.000 0.451 381 R N 0.071 120.528 120.500 -0.070 0.000 2.073 381 R HA -0.017 4.321 4.340 -0.003 0.000 0.229 381 R C 2.538 178.817 176.300 -0.034 0.000 1.120 381 R CA 1.232 57.301 56.100 -0.052 0.000 0.967 381 R CB -0.848 29.417 30.300 -0.058 0.000 0.862 381 R HN 0.565 nan 8.270 nan 0.000 0.436 382 G N 1.294 110.074 108.800 -0.033 0.000 2.469 382 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.219 382 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.219 382 G C 1.104 175.997 174.900 -0.012 0.000 1.150 382 G CA 0.982 46.071 45.100 -0.019 0.000 0.763 382 G HN 0.264 nan 8.290 nan 0.000 0.561 383 N N 0.145 118.828 118.700 -0.029 0.000 2.521 383 N HA 0.256 4.994 4.740 -0.003 0.000 0.188 383 N C 1.470 176.982 175.510 0.003 0.000 1.146 383 N CA 1.074 54.110 53.050 -0.024 0.000 0.893 383 N CB 0.394 38.848 38.487 -0.055 0.000 0.975 383 N HN 0.462 nan 8.380 nan 0.000 0.451 384 G N -2.016 106.795 108.800 0.018 0.000 2.370 384 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.174 384 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.174 384 G C 0.151 175.095 174.900 0.073 0.000 1.002 384 G CA -0.150 44.997 45.100 0.079 0.000 0.730 384 G HN 0.469 nan 8.290 nan 0.000 0.497 385 A N 0.612 123.450 122.820 0.028 0.000 2.425 385 A HA 0.711 5.029 4.320 -0.003 0.000 0.242 385 A C 0.769 178.313 177.584 -0.066 0.000 1.077 385 A CA 0.531 52.606 52.037 0.063 0.000 0.781 385 A CB 0.027 19.086 19.000 0.098 0.000 1.020 385 A HN 1.515 nan 8.150 nan 0.000 0.494 386 I N -1.547 118.947 120.570 -0.127 0.000 3.100 386 I HA 0.746 4.914 4.170 -0.003 0.000 0.312 386 I C -0.829 175.195 176.117 -0.154 0.000 1.063 386 I CA -1.127 60.008 61.300 -0.275 0.000 1.031 386 I CB 1.471 39.159 38.000 -0.519 0.000 1.243 386 I HN 0.444 nan 8.210 nan 0.000 0.483 387 L N 3.324 124.406 121.223 -0.236 0.000 2.341 387 L HA 0.682 5.020 4.340 -0.003 0.000 0.278 387 L C -0.516 176.281 176.870 -0.122 0.000 1.005 387 L CA -0.928 53.809 54.840 -0.171 0.000 0.818 387 L CB 1.877 43.736 42.059 -0.333 0.000 1.259 387 L HN 0.602 nan 8.230 nan 0.000 0.418 388 V N -0.285 119.722 119.914 0.155 0.000 2.914 388 V HA 0.664 4.782 4.120 -0.003 0.000 0.314 388 V C -0.562 175.786 176.094 0.422 0.000 1.084 388 V CA -0.846 61.606 62.300 0.254 0.000 0.963 388 V CB 1.841 33.730 31.823 0.109 0.000 1.025 388 V HN 0.836 nan 8.190 nan 0.000 0.432 389 N N 2.459 121.352 118.700 0.322 0.000 2.476 389 N HA 0.406 5.144 4.740 -0.003 0.000 0.287 389 N C 0.688 176.260 175.510 0.104 0.000 1.262 389 N CA -0.730 52.375 53.050 0.092 0.000 0.980 389 N CB 0.288 38.685 38.487 -0.151 0.000 1.163 389 N HN 0.629 nan 8.380 nan 0.000 0.592 390 R N -0.945 119.591 120.500 0.059 0.000 2.193 390 R HA -0.065 4.274 4.340 -0.003 0.000 0.229 390 R C 0.290 176.582 176.300 -0.013 0.000 1.110 390 R CA 1.153 57.272 56.100 0.032 0.000 0.988 390 R CB -0.203 30.114 30.300 0.029 0.000 0.871 390 R HN 0.634 nan 8.270 nan 0.000 0.458 391 E N -0.772 119.426 120.200 -0.003 0.000 2.494 391 E HA 0.078 4.426 4.350 -0.003 0.000 0.193 391 E C 0.818 177.418 176.600 0.001 0.000 1.074 391 E CA 0.520 56.918 56.400 -0.004 0.000 0.867 391 E CB 0.441 30.145 29.700 0.006 0.000 0.924 391 E HN 0.435 nan 8.360 nan 0.000 0.502 392 G N 0.795 109.595 108.800 0.000 0.000 2.147 392 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.244 392 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.244 392 G C 0.038 174.957 174.900 0.032 0.000 1.005 392 G CA 0.481 45.576 45.100 -0.008 0.000 0.713 392 G HN 0.251 nan 8.290 nan 0.000 0.515 393 K N -0.622 119.829 120.400 0.084 0.000 2.340 393 K HA 0.635 4.953 4.320 -0.003 0.000 0.244 393 K C 0.673 177.371 176.600 0.163 0.000 0.973 393 K CA -1.036 55.322 56.287 0.118 0.000 0.828 393 K CB 1.558 34.141 32.500 0.138 0.000 1.226 393 K HN 0.173 nan 8.250 nan 0.000 0.437 394 R N 0.927 121.490 120.500 0.105 0.000 2.641 394 R HA 0.166 4.504 4.340 -0.003 0.000 0.269 394 R C 0.175 176.377 176.300 -0.163 0.000 1.074 394 R CA 0.276 56.313 56.100 -0.104 0.000 1.133 394 R CB 0.234 30.484 30.300 -0.084 0.000 1.029 394 R HN 0.680 nan 8.270 nan 0.000 0.488 395 F N -1.623 117.952 119.950 -0.625 0.000 2.974 395 F HA 0.415 4.940 4.527 -0.003 0.000 0.357 395 F C -0.603 174.630 175.800 -0.945 0.000 1.114 395 F CA -0.605 57.014 58.000 -0.634 0.000 1.099 395 F CB 0.581 39.454 39.000 -0.212 0.000 1.205 395 F HN 0.209 nan 8.300 nan 0.000 0.535 396 V N 1.379 120.354 119.914 -1.565 0.000 3.147 396 V HA 0.398 4.516 4.120 -0.003 0.000 0.299 396 V C -1.397 174.336 176.094 -0.602 0.000 1.302 396 V CA -0.948 60.845 62.300 -0.846 0.000 1.015 396 V CB 1.979 33.485 31.823 -0.528 0.000 1.086 396 V HN 0.250 nan 8.190 nan 0.000 0.437 397 N N 2.990 121.583 118.700 -0.178 0.000 2.427 397 N HA 0.101 4.839 4.740 -0.003 0.000 0.269 397 N C 0.666 176.095 175.510 -0.135 0.000 1.235 397 N CA 0.573 53.591 53.050 -0.052 0.000 0.934 397 N CB 1.291 39.803 38.487 0.041 0.000 1.121 397 N HN 0.702 nan 8.380 nan 0.000 0.480 398 E N 2.511 122.617 120.200 -0.157 0.000 2.409 398 E HA -0.057 4.291 4.350 -0.003 0.000 0.198 398 E C 0.806 177.347 176.600 -0.098 0.000 1.024 398 E CA 0.864 57.167 56.400 -0.162 0.000 0.861 398 E CB -0.144 29.456 29.700 -0.166 0.000 0.788 398 E HN 0.837 nan 8.360 nan 0.000 0.521 399 I N -2.866 117.668 120.570 -0.060 0.000 3.762 399 I HA 0.286 4.454 4.170 -0.003 0.000 0.333 399 I C 0.598 176.689 176.117 -0.043 0.000 1.566 399 I CA -0.473 60.798 61.300 -0.048 0.000 1.129 399 I CB 0.519 38.504 38.000 -0.025 0.000 1.218 399 I HN -0.230 nan 8.210 nan 0.000 0.456 400 T N 1.864 116.389 114.554 -0.048 0.000 2.726 400 T HA 0.246 4.595 4.350 -0.003 0.000 0.294 400 T C 0.887 175.554 174.700 -0.055 0.000 1.013 400 T CA 0.338 62.415 62.100 -0.038 0.000 0.996 400 T CB 0.704 69.556 68.868 -0.025 0.000 1.016 400 T HN 0.579 nan 8.240 nan 0.000 0.529 401 T N 0.868 115.393 114.554 -0.048 0.000 2.802 401 T HA 0.246 4.594 4.350 -0.003 0.000 0.305 401 T C 1.370 176.025 174.700 -0.075 0.000 1.053 401 T CA -0.471 61.591 62.100 -0.064 0.000 1.058 401 T CB 0.359 69.196 68.868 -0.052 0.000 0.988 401 T HN 0.628 nan 8.240 nan 0.000 0.539 402 R N 0.699 121.140 120.500 -0.099 0.000 2.115 402 R HA -0.062 4.276 4.340 -0.003 0.000 0.230 402 R C 2.096 178.358 176.300 -0.064 0.000 1.111 402 R CA 1.494 57.524 56.100 -0.116 0.000 0.976 402 R CB -0.368 29.833 30.300 -0.165 0.000 0.870 402 R HN 0.836 nan 8.270 nan 0.000 0.445 403 D N 0.960 121.336 120.400 -0.039 0.000 2.092 403 D HA -0.202 4.436 4.640 -0.003 0.000 0.193 403 D C 1.381 177.679 176.300 -0.002 0.000 0.994 403 D CA 1.388 55.380 54.000 -0.014 0.000 0.828 403 D CB -0.389 40.407 40.800 -0.006 0.000 0.963 403 D HN 0.116 nan 8.370 nan 0.000 0.450 404 K N 0.312 120.709 120.400 -0.005 0.000 2.097 404 K HA 0.093 4.411 4.320 -0.003 0.000 0.205 404 K C 2.299 178.908 176.600 0.015 0.000 1.050 404 K CA 1.099 57.392 56.287 0.009 0.000 0.938 404 K CB -0.161 32.342 32.500 0.005 0.000 0.718 404 K HN 0.198 nan 8.250 nan 0.000 0.442 405 A N 0.973 123.787 122.820 -0.009 0.000 1.898 405 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 405 A C 2.203 179.809 177.584 0.037 0.000 1.181 405 A CA 1.613 53.647 52.037 -0.005 0.000 0.620 405 A CB -0.421 18.546 19.000 -0.055 0.000 0.819 405 A HN 0.140 nan 8.150 nan 0.000 0.442 406 S N 0.005 115.719 115.700 0.022 0.000 2.368 406 S HA -0.049 4.419 4.470 -0.003 0.000 0.225 406 S C 2.328 176.972 174.600 0.073 0.000 1.030 406 S CA 1.170 59.402 58.200 0.054 0.000 0.999 406 S CB -0.486 62.745 63.200 0.051 0.000 0.844 406 S HN 0.790 nan 8.310 nan 0.000 0.459 407 A N 1.776 124.631 122.820 0.058 0.000 1.883 407 A HA -0.001 4.317 4.320 -0.003 0.000 0.217 407 A C 2.385 180.009 177.584 0.067 0.000 1.186 407 A CA 1.909 53.981 52.037 0.059 0.000 0.624 407 A CB -1.237 17.791 19.000 0.046 0.000 0.822 407 A HN 0.529 nan 8.150 nan 0.000 0.444 408 A N -0.179 122.701 122.820 0.101 0.000 1.877 408 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 408 A C 2.144 179.797 177.584 0.115 0.000 1.186 408 A CA 1.610 53.747 52.037 0.167 0.000 0.620 408 A CB -0.647 18.518 19.000 0.275 0.000 0.822 408 A HN 0.515 nan 8.150 nan 0.000 0.443 409 I N -0.448 120.215 120.570 0.156 0.000 2.226 409 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 409 I C 2.248 178.311 176.117 -0.089 0.000 1.100 409 I CA 1.147 62.457 61.300 0.016 0.000 1.374 409 I CB -0.312 37.738 38.000 0.083 0.000 1.057 409 I HN 0.271 nan 8.210 nan 0.000 0.413 410 L N 0.459 121.672 121.223 -0.016 0.000 2.275 410 L HA -0.116 4.222 4.340 -0.003 0.000 0.215 410 L C 2.504 179.342 176.870 -0.052 0.000 1.119 410 L CA 0.812 55.639 54.840 -0.021 0.000 0.790 410 L CB -0.529 41.564 42.059 0.056 0.000 0.919 410 L HN 0.217 nan 8.230 nan 0.000 0.443 411 A N -1.369 121.414 122.820 -0.061 0.000 2.235 411 A HA 0.011 4.330 4.320 -0.003 0.000 0.208 411 A C 0.977 178.473 177.584 -0.147 0.000 1.172 411 A CA 0.318 52.311 52.037 -0.073 0.000 0.786 411 A CB -0.146 18.834 19.000 -0.034 0.000 0.804 411 A HN 0.243 nan 8.150 nan 0.000 0.479 412 Q N -0.061 119.591 119.800 -0.246 0.000 2.256 412 Q HA 0.277 4.615 4.340 -0.003 0.000 0.232 412 Q C -0.292 175.595 176.000 -0.188 0.000 0.965 412 Q CA -0.149 55.465 55.803 -0.315 0.000 0.908 412 Q CB 0.055 28.436 28.738 -0.595 0.000 1.209 412 Q HN 0.230 nan 8.270 nan 0.000 0.489 413 T N 1.168 115.631 114.554 -0.152 0.000 2.792 413 T HA 0.280 4.628 4.350 -0.003 0.000 0.286 413 T C 1.070 175.720 174.700 -0.083 0.000 0.970 413 T CA 1.064 63.109 62.100 -0.092 0.000 1.187 413 T CB -0.258 68.571 68.868 -0.064 0.000 0.915 413 T HN 0.792 nan 8.240 nan 0.000 0.529 414 G N 3.567 112.323 108.800 -0.074 0.000 2.175 414 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.244 414 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.244 414 G C 0.402 175.245 174.900 -0.096 0.000 0.982 414 G CA 0.001 45.058 45.100 -0.071 0.000 0.641 414 G HN 0.793 nan 8.290 nan 0.000 0.527 415 K N -1.101 119.234 120.400 -0.110 0.000 3.129 415 K HA -0.173 4.145 4.320 -0.003 0.000 0.273 415 K C 0.425 176.944 176.600 -0.135 0.000 1.123 415 K CA 1.180 57.396 56.287 -0.117 0.000 0.800 415 K CB -2.091 30.345 32.500 -0.107 0.000 1.238 415 K HN 1.886 nan 8.250 nan 0.000 0.492 416 S N -1.738 113.870 115.700 -0.154 0.000 2.625 416 S HA 0.903 5.371 4.470 -0.003 0.000 0.271 416 S C -0.995 173.487 174.600 -0.198 0.000 1.161 416 S CA -0.416 57.676 58.200 -0.181 0.000 0.820 416 S CB 2.725 65.796 63.200 -0.214 0.000 1.137 416 S HN 0.591 nan 8.310 nan 0.000 0.470 417 A N 0.196 122.882 122.820 -0.223 0.000 2.529 417 A HA 0.843 5.161 4.320 -0.003 0.000 0.296 417 A C -2.309 175.099 177.584 -0.294 0.000 1.205 417 A CA -0.816 51.166 52.037 -0.092 0.000 0.671 417 A CB 0.656 19.757 19.000 0.169 0.000 1.301 417 A HN 0.904 nan 8.150 nan 0.000 0.450 418 Y N -0.376 119.968 120.300 0.074 0.000 2.391 418 Y HA 0.557 5.105 4.550 -0.003 0.000 0.341 418 Y C -0.128 175.798 175.900 0.043 0.000 0.965 418 Y CA -0.413 57.709 58.100 0.036 0.000 1.067 418 Y CB 1.906 40.372 38.460 0.010 0.000 1.199 418 Y HN 0.568 nan 8.280 nan 0.000 0.450 419 L N 4.924 126.239 121.223 0.154 0.000 2.380 419 L HA 0.305 4.643 4.340 -0.003 0.000 0.273 419 L C -0.632 176.352 176.870 0.191 0.000 1.138 419 L CA -0.134 54.807 54.840 0.168 0.000 0.832 419 L CB 0.354 42.531 42.059 0.197 0.000 1.124 419 L HN 0.456 nan 8.230 nan 0.000 0.454 420 I N 4.332 124.997 120.570 0.160 0.000 2.466 420 I HA 0.495 4.663 4.170 -0.003 0.000 0.289 420 I C -0.393 175.838 176.117 0.190 0.000 1.026 420 I CA -0.355 60.984 61.300 0.065 0.000 1.078 420 I CB 1.453 39.460 38.000 0.012 0.000 1.249 420 I HN 0.465 nan 8.210 nan 0.000 0.429 421 F N 3.902 123.964 119.950 0.187 0.000 2.779 421 F HA 0.716 5.241 4.527 -0.003 0.000 0.316 421 F C -0.920 175.072 175.800 0.320 0.000 1.164 421 F CA -1.010 57.106 58.000 0.194 0.000 0.924 421 F CB 1.063 40.129 39.000 0.111 0.000 1.348 421 F HN 0.417 nan 8.300 nan 0.000 0.467 422 D N -0.929 119.754 120.400 0.472 0.000 2.627 422 D HA 0.242 4.880 4.640 -0.003 0.000 0.259 422 D C -0.179 176.347 176.300 0.377 0.000 1.164 422 D CA -0.302 53.863 54.000 0.274 0.000 1.087 422 D CB 0.531 41.389 40.800 0.097 0.000 1.217 422 D HN 0.539 nan 8.370 nan 0.000 0.630 423 D N -0.807 119.719 120.400 0.210 0.000 2.277 423 D HA -0.094 4.544 4.640 -0.003 0.000 0.208 423 D C 1.995 178.367 176.300 0.120 0.000 0.962 423 D CA 1.136 55.256 54.000 0.200 0.000 0.865 423 D CB 0.105 40.984 40.800 0.131 0.000 0.939 423 D HN 0.456 nan 8.370 nan 0.000 0.510 424 S N 0.029 115.789 115.700 0.099 0.000 2.368 424 S HA -0.111 4.357 4.470 -0.003 0.000 0.224 424 S C 2.267 176.905 174.600 0.063 0.000 1.029 424 S CA 0.739 58.981 58.200 0.070 0.000 0.988 424 S CB -0.694 62.545 63.200 0.065 0.000 0.838 424 S HN 0.042 nan 8.310 nan 0.000 0.462 425 V N 2.681 122.656 119.914 0.101 0.000 2.261 425 V HA -0.168 3.950 4.120 -0.003 0.000 0.246 425 V C 2.943 179.001 176.094 -0.059 0.000 1.047 425 V CA 2.206 64.525 62.300 0.030 0.000 1.015 425 V CB -0.904 30.958 31.823 0.064 0.000 0.642 425 V HN 0.525 nan 8.190 nan 0.000 0.446 426 R N 0.351 120.844 120.500 -0.011 0.000 2.112 426 R HA -0.256 4.083 4.340 -0.003 0.000 0.242 426 R C 2.369 178.629 176.300 -0.067 0.000 1.137 426 R CA 2.218 58.262 56.100 -0.094 0.000 0.944 426 R CB -0.269 29.994 30.300 -0.061 0.000 0.857 426 R HN 0.452 nan 8.270 nan 0.000 0.435 427 K N -0.004 120.386 120.400 -0.016 0.000 2.280 427 K HA -0.081 4.238 4.320 -0.003 0.000 0.202 427 K C 2.017 178.602 176.600 -0.025 0.000 1.047 427 K CA 1.520 57.799 56.287 -0.014 0.000 0.942 427 K CB 0.023 32.529 32.500 0.008 0.000 0.739 427 K HN 0.327 nan 8.250 nan 0.000 0.457 428 S N 0.145 115.827 115.700 -0.031 0.000 2.489 428 S HA -0.023 4.446 4.470 -0.003 0.000 0.228 428 S C 0.540 175.110 174.600 -0.050 0.000 0.995 428 S CA 0.101 58.282 58.200 -0.032 0.000 0.934 428 S CB 0.124 63.310 63.200 -0.024 0.000 0.771 428 S HN 0.130 nan 8.310 nan 0.000 0.522 429 L N 2.141 123.320 121.223 -0.074 0.000 2.485 429 L HA 0.461 4.799 4.340 -0.003 0.000 0.260 429 L C 0.962 177.778 176.870 -0.090 0.000 0.998 429 L CA 0.082 54.874 54.840 -0.081 0.000 0.883 429 L CB 1.398 43.396 42.059 -0.102 0.000 1.196 429 L HN 0.197 nan 8.230 nan 0.000 0.443 430 S N 1.915 117.569 115.700 -0.076 0.000 2.419 430 S HA -0.181 4.287 4.470 -0.003 0.000 0.233 430 S C 1.809 176.341 174.600 -0.113 0.000 1.016 430 S CA 1.113 59.265 58.200 -0.080 0.000 0.974 430 S CB -0.232 62.930 63.200 -0.062 0.000 0.786 430 S HN 0.625 nan 8.310 nan 0.000 0.492 431 K N 2.044 122.368 120.400 -0.127 0.000 2.113 431 K HA 0.001 4.320 4.320 -0.003 0.000 0.208 431 K C 1.698 178.097 176.600 -0.336 0.000 1.047 431 K CA 1.610 57.767 56.287 -0.216 0.000 0.928 431 K CB -0.948 31.460 32.500 -0.153 0.000 0.716 431 K HN 0.563 nan 8.250 nan 0.000 0.446 432 I N 1.071 121.542 120.570 -0.165 0.000 2.315 432 I HA -0.294 3.874 4.170 -0.003 0.000 0.251 432 I C 1.326 177.389 176.117 -0.090 0.000 1.125 432 I CA 1.464 62.732 61.300 -0.054 0.000 1.392 432 I CB -0.382 37.526 38.000 -0.154 0.000 1.065 432 I HN 0.240 nan 8.210 nan 0.000 0.424 433 D N 0.821 121.150 120.400 -0.119 0.000 2.263 433 D HA -0.131 4.508 4.640 -0.003 0.000 0.208 433 D C 2.058 178.302 176.300 -0.092 0.000 0.971 433 D CA 0.784 54.740 54.000 -0.072 0.000 0.867 433 D CB -0.117 40.654 40.800 -0.048 0.000 0.929 433 D HN 0.268 nan 8.370 nan 0.000 0.492 434 K N 0.287 120.551 120.400 -0.227 0.000 2.103 434 K HA -0.089 4.229 4.320 -0.003 0.000 0.204 434 K C 2.113 178.599 176.600 -0.190 0.000 1.052 434 K CA 0.654 56.790 56.287 -0.251 0.000 0.945 434 K CB -0.684 31.577 32.500 -0.398 0.000 0.722 434 K HN 0.424 nan 8.250 nan 0.000 0.443 435 Y N 0.604 120.912 120.300 0.012 0.000 2.314 435 Y HA -0.035 4.513 4.550 -0.003 0.000 0.293 435 Y C 2.292 178.217 175.900 0.042 0.000 1.129 435 Y CA 0.347 58.466 58.100 0.031 0.000 1.201 435 Y CB -0.349 38.133 38.460 0.036 0.000 0.999 435 Y HN -0.102 nan 8.280 nan 0.000 0.541 436 I N -0.221 120.442 120.570 0.154 0.000 2.252 436 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 436 I C 2.646 178.786 176.117 0.039 0.000 1.102 436 I CA 1.458 62.822 61.300 0.107 0.000 1.385 436 I CB -0.693 37.358 38.000 0.085 0.000 1.064 436 I HN 0.277 nan 8.210 nan 0.000 0.414 437 G N 0.696 109.515 108.800 0.032 0.000 2.422 437 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.218 437 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.218 437 G C 1.606 176.513 174.900 0.011 0.000 1.140 437 G CA 0.242 45.356 45.100 0.023 0.000 0.775 437 G HN 0.234 nan 8.290 nan 0.000 0.545 438 L N 0.817 122.082 121.223 0.070 0.000 2.275 438 L HA 0.226 4.564 4.340 -0.003 0.000 0.215 438 L C 2.023 178.929 176.870 0.060 0.000 1.119 438 L CA 1.643 56.550 54.840 0.111 0.000 0.790 438 L CB -0.209 41.948 42.059 0.163 0.000 0.919 438 L HN 0.465 nan 8.230 nan 0.000 0.443 439 G N -1.612 107.199 108.800 0.019 0.000 2.131 439 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.223 439 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.223 439 G C 0.660 175.584 174.900 0.040 0.000 0.990 439 G CA 0.497 45.593 45.100 -0.006 0.000 0.671 439 G HN 0.867 nan 8.290 nan 0.000 0.521 440 V N -3.413 116.551 119.914 0.083 0.000 3.376 440 V HA 0.805 4.923 4.120 -0.003 0.000 0.313 440 V C 0.888 177.048 176.094 0.110 0.000 1.393 440 V CA 0.827 63.175 62.300 0.079 0.000 1.125 440 V CB 0.644 32.506 31.823 0.065 0.000 1.037 440 V HN 1.702 nan 8.190 nan 0.000 0.440 441 A N 2.161 125.069 122.820 0.146 0.000 3.064 441 A HA 0.756 5.075 4.320 -0.003 0.000 0.339 441 A C -2.397 175.304 177.584 0.194 0.000 1.078 441 A CA -1.423 50.731 52.037 0.196 0.000 0.869 441 A CB 0.002 19.171 19.000 0.282 0.000 1.067 441 A HN 0.415 nan 8.150 nan 0.000 0.480 442 P HA 0.199 nan 4.420 nan 0.000 0.268 442 P C 0.076 177.381 177.300 0.009 0.000 1.208 442 P CA 0.574 63.708 63.100 0.056 0.000 0.777 442 P CB 1.017 32.733 31.700 0.026 0.000 0.875 443 T N -0.610 113.899 114.554 -0.075 0.000 2.864 443 T HA 0.705 5.053 4.350 -0.003 0.000 0.299 443 T C -1.647 172.931 174.700 -0.203 0.000 1.166 443 T CA -0.355 61.577 62.100 -0.280 0.000 1.007 443 T CB 1.219 69.820 68.868 -0.446 0.000 1.219 443 T HN 0.609 nan 8.240 nan 0.000 0.506 444 A N 1.555 124.236 122.820 -0.232 0.000 2.586 444 A HA 0.606 4.925 4.320 -0.003 0.000 0.290 444 A C -0.483 177.057 177.584 -0.074 0.000 1.086 444 A CA -0.217 51.752 52.037 -0.115 0.000 0.665 444 A CB 1.027 19.984 19.000 -0.071 0.000 1.279 444 A HN 0.827 nan 8.150 nan 0.000 0.423 445 D N -0.162 120.223 120.400 -0.026 0.000 2.339 445 D HA 0.227 4.865 4.640 -0.003 0.000 0.217 445 D C 0.482 176.868 176.300 0.144 0.000 1.050 445 D CA 0.897 54.904 54.000 0.012 0.000 0.856 445 D CB 0.051 40.841 40.800 -0.016 0.000 0.922 445 D HN 0.828 nan 8.370 nan 0.000 0.518 446 S N -1.330 114.454 115.700 0.139 0.000 2.556 446 S HA 0.404 4.872 4.470 -0.003 0.000 0.271 446 S C 0.550 175.104 174.600 -0.076 0.000 1.135 446 S CA -0.943 57.315 58.200 0.096 0.000 0.858 446 S CB 1.026 64.235 63.200 0.016 0.000 1.114 446 S HN -0.009 nan 8.310 nan 0.000 0.468 447 L N 1.673 122.706 121.223 -0.316 0.000 2.141 447 L HA -0.017 4.322 4.340 -0.003 0.000 0.209 447 L C 2.390 179.142 176.870 -0.197 0.000 1.094 447 L CA 0.747 55.375 54.840 -0.354 0.000 0.763 447 L CB -0.570 41.202 42.059 -0.479 0.000 0.908 447 L HN 0.671 nan 8.230 nan 0.000 0.437 448 V N 0.048 119.878 119.914 -0.140 0.000 2.343 448 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 448 V C 2.494 178.534 176.094 -0.089 0.000 1.051 448 V CA 1.784 64.024 62.300 -0.100 0.000 1.036 448 V CB -0.443 31.338 31.823 -0.070 0.000 0.654 448 V HN 0.424 nan 8.190 nan 0.000 0.451 449 K N -0.421 119.934 120.400 -0.076 0.000 2.026 449 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 449 K C 2.197 178.747 176.600 -0.083 0.000 1.048 449 K CA 1.367 57.615 56.287 -0.065 0.000 0.929 449 K CB -0.325 32.147 32.500 -0.048 0.000 0.713 449 K HN 0.302 nan 8.250 nan 0.000 0.439 450 L N 0.495 121.658 121.223 -0.101 0.000 2.046 450 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 450 L C 2.324 179.104 176.870 -0.150 0.000 1.077 450 L CA 1.821 56.588 54.840 -0.122 0.000 0.747 450 L CB -0.852 41.126 42.059 -0.135 0.000 0.896 450 L HN 0.370 nan 8.230 nan 0.000 0.432 451 G N -0.409 108.295 108.800 -0.161 0.000 2.418 451 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.217 451 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.217 451 G C 1.599 176.413 174.900 -0.142 0.000 1.158 451 G CA 0.809 45.802 45.100 -0.178 0.000 0.771 451 G HN 0.194 nan 8.290 nan 0.000 0.545 452 K N 0.247 120.584 120.400 -0.105 0.000 2.147 452 K HA 0.098 4.416 4.320 -0.003 0.000 0.205 452 K C 2.522 179.076 176.600 -0.077 0.000 1.049 452 K CA 1.043 57.281 56.287 -0.081 0.000 0.936 452 K CB -0.399 32.065 32.500 -0.060 0.000 0.722 452 K HN 0.367 nan 8.250 nan 0.000 0.446 453 M N 0.198 119.750 119.600 -0.081 0.000 2.086 453 M HA -0.120 4.358 4.480 -0.003 0.000 0.261 453 M C 1.277 177.535 176.300 -0.070 0.000 1.067 453 M CA 1.544 56.804 55.300 -0.066 0.000 1.116 453 M CB -0.026 32.537 32.600 -0.061 0.000 1.348 453 M HN -0.020 nan 8.290 nan 0.000 0.407 454 E N -0.462 119.665 120.200 -0.121 0.000 2.474 454 E HA 0.161 4.509 4.350 -0.003 0.000 0.195 454 E C 0.825 177.329 176.600 -0.160 0.000 1.039 454 E CA 0.501 56.817 56.400 -0.141 0.000 0.881 454 E CB 0.370 29.890 29.700 -0.300 0.000 0.970 454 E HN 0.585 nan 8.360 nan 0.000 0.486 455 G N 1.942 110.659 108.800 -0.138 0.000 2.248 455 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.263 455 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.263 455 G C 0.042 174.850 174.900 -0.155 0.000 1.082 455 G CA 0.131 45.167 45.100 -0.106 0.000 0.863 455 G HN 0.216 nan 8.290 nan 0.000 0.495 456 I N 0.166 120.608 120.570 -0.214 0.000 2.433 456 I HA 0.269 4.437 4.170 -0.003 0.000 0.292 456 I C 0.105 176.139 176.117 -0.138 0.000 1.001 456 I CA -1.087 60.082 61.300 -0.218 0.000 1.119 456 I CB 1.686 39.480 38.000 -0.343 0.000 1.289 456 I HN 0.086 nan 8.210 nan 0.000 0.438 457 D N 4.909 125.253 120.400 -0.093 0.000 2.479 457 D HA -0.036 4.603 4.640 -0.003 0.000 0.257 457 D C 1.217 177.467 176.300 -0.082 0.000 1.230 457 D CA 0.551 54.509 54.000 -0.070 0.000 0.912 457 D CB 1.390 42.163 40.800 -0.045 0.000 1.130 457 D HN 0.764 nan 8.370 nan 0.000 0.515 458 G N 4.382 113.131 108.800 -0.084 0.000 2.418 458 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.217 458 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.217 458 G C 1.441 176.292 174.900 -0.082 0.000 1.158 458 G CA 1.151 46.195 45.100 -0.093 0.000 0.771 458 G HN 0.611 nan 8.290 nan 0.000 0.545 459 K N 0.782 121.146 120.400 -0.060 0.000 2.103 459 K HA 0.363 4.681 4.320 -0.003 0.000 0.204 459 K C 2.635 179.210 176.600 -0.042 0.000 1.052 459 K CA 1.183 57.442 56.287 -0.048 0.000 0.945 459 K CB -0.379 32.101 32.500 -0.034 0.000 0.722 459 K HN 0.180 nan 8.250 nan 0.000 0.443 460 A N 1.740 124.538 122.820 -0.037 0.000 1.898 460 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 460 A C 2.206 179.772 177.584 -0.030 0.000 1.181 460 A CA 1.132 53.156 52.037 -0.022 0.000 0.620 460 A CB -0.623 18.369 19.000 -0.012 0.000 0.819 460 A HN 0.280 nan 8.150 nan 0.000 0.442 461 L N 0.042 121.230 121.223 -0.059 0.000 2.042 461 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 461 L C 2.428 179.239 176.870 -0.098 0.000 1.076 461 L CA 2.840 57.630 54.840 -0.083 0.000 0.749 461 L CB -1.134 40.848 42.059 -0.129 0.000 0.893 461 L HN 0.383 nan 8.230 nan 0.000 0.432 462 T N -0.694 113.796 114.554 -0.107 0.000 2.708 462 T HA -0.156 4.193 4.350 -0.003 0.000 0.266 462 T C 1.789 176.456 174.700 -0.055 0.000 1.037 462 T CA 1.420 63.453 62.100 -0.111 0.000 1.146 462 T CB -0.205 68.604 68.868 -0.097 0.000 0.865 462 T HN 0.344 nan 8.240 nan 0.000 0.435 463 E N 0.818 121.000 120.200 -0.030 0.000 2.051 463 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 463 E C 2.546 179.160 176.600 0.022 0.000 0.991 463 E CA 1.246 57.646 56.400 -0.001 0.000 0.799 463 E CB -0.611 29.091 29.700 0.003 0.000 0.748 463 E HN 0.407 nan 8.360 nan 0.000 0.449 464 T N 1.023 115.590 114.554 0.022 0.000 2.665 464 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 464 T C 2.054 176.804 174.700 0.083 0.000 1.035 464 T CA 1.474 63.607 62.100 0.055 0.000 1.151 464 T CB -0.248 68.641 68.868 0.036 0.000 0.862 464 T HN -0.018 nan 8.240 nan 0.000 0.438 465 V N 1.274 121.212 119.914 0.041 0.000 2.453 465 V HA -0.093 4.025 4.120 -0.003 0.000 0.247 465 V C 2.783 178.952 176.094 0.125 0.000 1.048 465 V CA 1.493 63.844 62.300 0.085 0.000 1.049 465 V CB -1.059 30.761 31.823 -0.006 0.000 0.672 465 V HN 0.521 nan 8.190 nan 0.000 0.457 466 A N 0.073 122.934 122.820 0.068 0.000 1.902 466 A HA -0.255 4.064 4.320 -0.003 0.000 0.217 466 A C 2.402 180.027 177.584 0.070 0.000 1.181 466 A CA 2.057 54.132 52.037 0.063 0.000 0.623 466 A CB -0.557 18.463 19.000 0.034 0.000 0.818 466 A HN 0.477 nan 8.150 nan 0.000 0.443 467 R N -2.020 118.527 120.500 0.078 0.000 2.073 467 R HA -0.204 4.134 4.340 -0.003 0.000 0.234 467 R C 2.087 178.444 176.300 0.096 0.000 1.134 467 R CA 1.984 58.129 56.100 0.076 0.000 0.952 467 R CB -0.560 29.790 30.300 0.084 0.000 0.850 467 R HN 0.586 nan 8.270 nan 0.000 0.433 468 Y N 1.964 122.289 120.300 0.041 0.000 2.128 468 Y HA -0.266 4.282 4.550 -0.003 0.000 0.284 468 Y C 1.859 177.785 175.900 0.044 0.000 1.154 468 Y CA 2.184 60.312 58.100 0.048 0.000 1.149 468 Y CB -0.341 38.150 38.460 0.052 0.000 0.976 468 Y HN 0.198 nan 8.280 nan 0.000 0.505 469 N N -0.556 118.161 118.700 0.028 0.000 2.223 469 N HA -0.185 4.554 4.740 -0.003 0.000 0.185 469 N C 2.147 177.602 175.510 -0.091 0.000 1.016 469 N CA 1.332 54.357 53.050 -0.042 0.000 0.863 469 N CB -0.704 37.825 38.487 0.071 0.000 0.983 469 N HN 0.387 nan 8.380 nan 0.000 0.429 470 S N 0.653 116.320 115.700 -0.056 0.000 2.368 470 S HA 0.035 4.503 4.470 -0.003 0.000 0.225 470 S C 1.934 176.480 174.600 -0.091 0.000 1.030 470 S CA 0.569 58.738 58.200 -0.052 0.000 0.999 470 S CB -0.158 63.029 63.200 -0.021 0.000 0.844 470 S HN 0.223 nan 8.310 nan 0.000 0.459 471 L N 0.893 122.031 121.223 -0.142 0.000 2.056 471 L HA -0.054 4.284 4.340 -0.003 0.000 0.207 471 L C 2.516 179.258 176.870 -0.214 0.000 1.078 471 L CA 0.946 55.687 54.840 -0.165 0.000 0.749 471 L CB -0.679 41.275 42.059 -0.176 0.000 0.901 471 L HN 0.234 nan 8.230 nan 0.000 0.433 472 V N -0.685 119.030 119.914 -0.332 0.000 2.255 472 V HA -0.333 3.785 4.120 -0.003 0.000 0.247 472 V C 2.737 178.755 176.094 -0.127 0.000 1.051 472 V CA 2.215 64.358 62.300 -0.261 0.000 1.018 472 V CB -0.489 31.166 31.823 -0.281 0.000 0.641 472 V HN 0.507 nan 8.190 nan 0.000 0.445 473 S N 0.523 116.164 115.700 -0.099 0.000 2.383 473 S HA -0.171 4.297 4.470 -0.003 0.000 0.227 473 S C 2.142 176.713 174.600 -0.048 0.000 1.026 473 S CA 1.939 60.106 58.200 -0.055 0.000 0.981 473 S CB -0.381 62.796 63.200 -0.037 0.000 0.818 473 S HN 0.801 nan 8.310 nan 0.000 0.472 474 S N -0.189 115.478 115.700 -0.056 0.000 2.481 474 S HA 0.291 4.759 4.470 -0.003 0.000 0.231 474 S C 1.683 176.257 174.600 -0.043 0.000 0.996 474 S CA 0.876 59.051 58.200 -0.043 0.000 0.942 474 S CB -0.703 62.473 63.200 -0.040 0.000 0.768 474 S HN 1.401 nan 8.310 nan 0.000 0.520 475 G N 1.587 110.354 108.800 -0.055 0.000 2.136 475 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.242 475 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.242 475 G C -0.147 174.728 174.900 -0.041 0.000 0.989 475 G CA 0.326 45.398 45.100 -0.046 0.000 0.682 475 G HN 0.923 nan 8.290 nan 0.000 0.522 476 K N 0.177 120.548 120.400 -0.048 0.000 2.565 476 K HA 0.516 4.834 4.320 -0.003 0.000 0.251 476 K C -1.969 174.610 176.600 -0.036 0.000 0.956 476 K CA -0.839 55.428 56.287 -0.033 0.000 0.809 476 K CB 1.668 34.153 32.500 -0.025 0.000 1.267 476 K HN 0.064 nan 8.250 nan 0.000 0.438 477 D N 3.127 123.518 120.400 -0.015 0.000 2.441 477 D HA 0.091 4.729 4.640 -0.003 0.000 0.221 477 D C 0.700 176.997 176.300 -0.005 0.000 1.156 477 D CA -0.242 53.763 54.000 0.008 0.000 0.896 477 D CB 1.134 41.981 40.800 0.079 0.000 1.028 477 D HN 0.587 nan 8.370 nan 0.000 0.509 478 T N 0.117 114.651 114.554 -0.032 0.000 3.118 478 T HA -0.043 4.305 4.350 -0.003 0.000 0.260 478 T C 0.961 175.588 174.700 -0.121 0.000 1.139 478 T CA 0.335 62.399 62.100 -0.060 0.000 1.085 478 T CB 0.194 69.031 68.868 -0.053 0.000 0.934 478 T HN 0.172 nan 8.240 nan 0.000 0.518 479 D N 0.948 121.263 120.400 -0.141 0.000 2.146 479 D HA 0.152 4.791 4.640 -0.003 0.000 0.209 479 D C 0.795 176.666 176.300 -0.715 0.000 0.973 479 D CA 0.864 54.630 54.000 -0.388 0.000 0.860 479 D CB -0.102 40.548 40.800 -0.250 0.000 1.015 479 D HN 0.515 nan 8.370 nan 0.000 0.465 480 F N 0.088 120.052 119.950 0.025 0.000 2.724 480 F HA 0.175 4.700 4.527 -0.003 0.000 0.310 480 F C -0.054 175.751 175.800 0.008 0.000 1.107 480 F CA -0.292 57.715 58.000 0.011 0.000 1.218 480 F CB 0.277 39.272 39.000 -0.009 0.000 1.042 480 F HN -0.194 nan 8.300 nan 0.000 0.540 481 E N 0.079 120.335 120.200 0.093 0.000 2.722 481 E HA -0.319 4.029 4.350 -0.003 0.000 0.265 481 E C 0.510 177.156 176.600 0.076 0.000 1.081 481 E CA 0.257 56.694 56.400 0.062 0.000 0.781 481 E CB -1.499 28.224 29.700 0.038 0.000 1.372 481 E HN 0.517 nan 8.360 nan 0.000 0.423 482 R N 1.878 122.443 120.500 0.110 0.000 2.446 482 R HA 0.032 4.370 4.340 -0.003 0.000 0.314 482 R C -1.310 175.026 176.300 0.060 0.000 1.003 482 R CA -0.755 55.398 56.100 0.088 0.000 1.018 482 R CB 0.593 30.971 30.300 0.129 0.000 0.945 482 R HN -0.047 nan 8.270 nan 0.000 0.419 483 P HA -0.065 nan 4.420 nan 0.000 0.236 483 P C -0.658 176.653 177.300 0.019 0.000 1.177 483 P CA 0.723 63.836 63.100 0.022 0.000 0.773 483 P CB 0.203 31.911 31.700 0.013 0.000 0.878 484 N N 0.654 119.372 118.700 0.029 0.000 2.399 484 N HA 0.292 5.030 4.740 -0.003 0.000 0.284 484 N C -1.414 174.125 175.510 0.049 0.000 1.025 484 N CA -0.451 52.616 53.050 0.027 0.000 0.885 484 N CB 1.385 39.884 38.487 0.021 0.000 1.339 484 N HN -0.125 nan 8.380 nan 0.000 0.487 485 L N 5.701 126.946 121.223 0.037 0.000 2.454 485 L HA 0.423 4.761 4.340 -0.003 0.000 0.258 485 L C -1.499 175.393 176.870 0.037 0.000 1.025 485 L CA -1.113 53.756 54.840 0.049 0.000 0.901 485 L CB 1.946 43.984 42.059 -0.034 0.000 1.210 485 L HN 0.428 nan 8.230 nan 0.000 0.457 486 P HA 0.098 nan 4.420 nan 0.000 0.226 486 P C 0.197 177.528 177.300 0.052 0.000 1.161 486 P CA 0.428 63.556 63.100 0.047 0.000 0.804 486 P CB 0.744 32.470 31.700 0.043 0.000 0.829 487 R N -0.885 119.667 120.500 0.087 0.000 2.604 487 R HA 0.639 4.977 4.340 -0.003 0.000 0.270 487 R C -1.208 175.177 176.300 0.142 0.000 1.052 487 R CA -0.688 55.469 56.100 0.095 0.000 0.902 487 R CB 2.360 32.722 30.300 0.102 0.000 1.233 487 R HN -0.076 nan 8.270 nan 0.000 0.455 488 A N 3.319 126.203 122.820 0.107 0.000 2.327 488 A HA 0.446 4.764 4.320 -0.003 0.000 0.283 488 A C -0.048 177.648 177.584 0.186 0.000 1.127 488 A CA -0.460 51.657 52.037 0.134 0.000 0.810 488 A CB 0.289 19.335 19.000 0.076 0.000 1.066 488 A HN 0.616 nan 8.150 nan 0.000 0.492 489 L N 3.146 124.525 121.223 0.259 0.000 2.389 489 L HA 0.283 4.621 4.340 -0.003 0.000 0.265 489 L C 0.769 177.808 176.870 0.281 0.000 1.167 489 L CA 0.064 55.069 54.840 0.274 0.000 1.045 489 L CB -0.811 41.437 42.059 0.315 0.000 1.351 489 L HN 1.007 nan 8.230 nan 0.000 0.419 490 N N 0.528 119.331 118.700 0.172 0.000 2.162 490 N HA 0.032 4.770 4.740 -0.003 0.000 0.232 490 N C -0.194 175.333 175.510 0.027 0.000 1.361 490 N CA -0.457 52.671 53.050 0.131 0.000 0.786 490 N CB 0.802 39.362 38.487 0.122 0.000 1.290 490 N HN 0.478 nan 8.380 nan 0.000 0.505 491 E N 1.371 121.564 120.200 -0.012 0.000 2.133 491 E HA 0.443 4.792 4.350 -0.003 0.000 0.274 491 E C 0.787 177.324 176.600 -0.105 0.000 0.930 491 E CA 0.114 56.494 56.400 -0.032 0.000 0.770 491 E CB 1.129 30.836 29.700 0.012 0.000 1.104 491 E HN 0.364 nan 8.360 nan 0.000 0.403 492 G N 4.489 113.218 108.800 -0.118 0.000 2.547 492 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.271 492 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.271 492 G C -0.041 174.663 174.900 -0.326 0.000 1.209 492 G CA 0.092 45.105 45.100 -0.145 0.000 0.959 492 G HN 0.635 nan 8.290 nan 0.000 0.563 493 N N -0.600 117.926 118.700 -0.289 0.000 2.379 493 N HA 0.646 5.384 4.740 -0.003 0.000 0.260 493 N C -0.543 174.558 175.510 -0.681 0.000 1.254 493 N CA -0.001 52.779 53.050 -0.449 0.000 0.958 493 N CB 0.271 38.528 38.487 -0.384 0.000 1.208 493 N HN 0.476 nan 8.380 nan 0.000 0.532 494 Y N -0.366 119.711 120.300 -0.372 0.000 2.468 494 Y HA 0.475 5.023 4.550 -0.003 0.000 0.342 494 Y C -0.688 174.795 175.900 -0.694 0.000 1.021 494 Y CA -0.496 57.396 58.100 -0.345 0.000 1.079 494 Y CB 1.052 39.387 38.460 -0.210 0.000 1.226 494 Y HN 0.384 nan 8.280 nan 0.000 0.460 495 Y N 0.261 120.393 120.300 -0.281 0.000 2.536 495 Y HA 0.803 5.351 4.550 -0.003 0.000 0.347 495 Y C -0.373 175.243 175.900 -0.474 0.000 1.000 495 Y CA -1.370 56.445 58.100 -0.475 0.000 1.051 495 Y CB 2.144 40.025 38.460 -0.965 0.000 1.259 495 Y HN 0.634 nan 8.280 nan 0.000 0.468 496 A N 2.531 125.288 122.820 -0.105 0.000 2.414 496 A HA 0.873 5.191 4.320 -0.003 0.000 0.306 496 A C -1.480 176.181 177.584 0.128 0.000 1.054 496 A CA -0.641 51.404 52.037 0.013 0.000 0.724 496 A CB 0.892 19.910 19.000 0.030 0.000 1.267 496 A HN 0.700 nan 8.150 nan 0.000 0.418 497 I N 1.669 122.351 120.570 0.186 0.000 2.468 497 I HA 0.251 4.419 4.170 -0.003 0.000 0.284 497 I C 0.028 176.150 176.117 0.007 0.000 1.038 497 I CA -0.253 61.117 61.300 0.116 0.000 1.083 497 I CB 1.888 39.933 38.000 0.075 0.000 1.223 497 I HN 0.820 nan 8.210 nan 0.000 0.443 498 E N 6.370 126.503 120.200 -0.111 0.000 2.344 498 E HA 0.368 4.716 4.350 -0.003 0.000 0.270 498 E C -1.008 175.402 176.600 -0.316 0.000 1.021 498 E CA -0.303 55.784 56.400 -0.523 0.000 0.887 498 E CB 1.114 30.520 29.700 -0.491 0.000 0.997 498 E HN 0.471 nan 8.360 nan 0.000 0.429 499 V N 0.981 120.704 119.914 -0.318 0.000 2.962 499 V HA 0.803 4.921 4.120 -0.003 0.000 0.313 499 V C -0.408 175.590 176.094 -0.159 0.000 1.099 499 V CA -0.677 61.512 62.300 -0.185 0.000 0.971 499 V CB 1.950 33.704 31.823 -0.116 0.000 1.028 499 V HN 0.641 nan 8.190 nan 0.000 0.430 500 T N 2.965 117.453 114.554 -0.110 0.000 2.889 500 T HA 0.658 5.006 4.350 -0.003 0.000 0.315 500 T C -3.147 171.539 174.700 -0.023 0.000 1.291 500 T CA -1.172 60.877 62.100 -0.085 0.000 1.028 500 T CB 2.487 71.272 68.868 -0.138 0.000 1.235 500 T HN 0.723 nan 8.240 nan 0.000 0.491 501 P HA 0.506 nan 4.420 nan 0.000 0.272 501 P C -0.765 176.664 177.300 0.214 0.000 1.223 501 P CA 0.011 63.201 63.100 0.151 0.000 0.784 501 P CB 0.719 32.571 31.700 0.254 0.000 0.923 502 G N 0.508 109.442 108.800 0.223 0.000 2.659 502 G HA2 0.474 4.432 3.960 -0.003 0.000 0.296 502 G HA3 0.474 4.432 3.960 -0.003 0.000 0.296 502 G C -1.143 173.890 174.900 0.222 0.000 1.369 502 G CA -0.624 44.620 45.100 0.241 0.000 0.937 502 G HN 0.301 nan 8.290 nan 0.000 0.485 503 V N 0.951 120.983 119.914 0.197 0.000 2.529 503 V HA 0.183 4.301 4.120 -0.003 0.000 0.292 503 V C 0.917 177.112 176.094 0.168 0.000 1.028 503 V CA 0.652 63.020 62.300 0.113 0.000 1.074 503 V CB 0.956 32.808 31.823 0.049 0.000 0.958 503 V HN 1.009 nan 8.190 nan 0.000 0.481 504 H N 3.467 122.563 119.070 0.044 0.000 2.824 504 H HA 0.305 4.859 4.556 -0.003 0.000 0.238 504 H C -0.481 174.913 175.328 0.109 0.000 0.931 504 H CA 0.115 56.214 56.048 0.086 0.000 1.090 504 H CB 0.714 30.572 29.762 0.160 0.000 1.433 504 H HN 0.599 nan 8.280 nan 0.000 0.437 505 Y N 0.777 120.998 120.300 -0.133 0.000 2.519 505 Y HA 0.397 4.945 4.550 -0.003 0.000 0.336 505 Y C -1.315 174.442 175.900 -0.238 0.000 1.089 505 Y CA -0.553 57.395 58.100 -0.253 0.000 1.025 505 Y CB 1.573 39.883 38.460 -0.249 0.000 1.318 505 Y HN 0.163 nan 8.280 nan 0.000 0.452 506 T N 3.394 117.492 114.554 -0.761 0.000 2.801 506 T HA 0.257 4.605 4.350 -0.003 0.000 0.306 506 T C 0.499 174.975 174.700 -0.375 0.000 1.020 506 T CA -0.721 61.025 62.100 -0.590 0.000 0.948 506 T CB 1.047 69.266 68.868 -1.081 0.000 0.962 506 T HN 0.748 nan 8.240 nan 0.000 0.465 507 M N 2.737 122.343 119.600 0.009 0.000 2.374 507 M HA 0.207 4.685 4.480 -0.003 0.000 0.264 507 M C 1.565 177.954 176.300 0.149 0.000 1.067 507 M CA 0.740 56.156 55.300 0.193 0.000 1.103 507 M CB -0.350 32.403 32.600 0.256 0.000 1.402 507 M HN 0.861 nan 8.290 nan 0.000 0.444 508 G N -1.230 107.656 108.800 0.143 0.000 2.547 508 G HA2 0.614 4.572 3.960 -0.003 0.000 0.291 508 G HA3 0.614 4.572 3.960 -0.003 0.000 0.291 508 G C -0.012 174.960 174.900 0.120 0.000 1.211 508 G CA -0.129 45.061 45.100 0.151 0.000 0.950 508 G HN 0.500 nan 8.290 nan 0.000 0.504 509 G N -2.304 106.545 108.800 0.081 0.000 2.367 509 G HA2 0.427 4.385 3.960 -0.003 0.000 0.272 509 G HA3 0.427 4.385 3.960 -0.003 0.000 0.272 509 G C -1.022 173.883 174.900 0.009 0.000 1.271 509 G CA 0.107 45.238 45.100 0.051 0.000 0.893 509 G HN 1.356 nan 8.290 nan 0.000 0.485 510 V N 1.675 121.584 119.914 -0.008 0.000 2.637 510 V HA 0.508 4.626 4.120 -0.003 0.000 0.296 510 V C 1.011 177.084 176.094 -0.034 0.000 1.046 510 V CA -0.060 62.226 62.300 -0.024 0.000 1.066 510 V CB 0.963 32.770 31.823 -0.027 0.000 0.968 510 V HN 0.772 nan 8.190 nan 0.000 0.483 511 M N 8.109 127.689 119.600 -0.034 0.000 2.268 511 M HA 0.354 4.833 4.480 -0.003 0.000 0.349 511 M C -0.357 175.915 176.300 -0.047 0.000 1.485 511 M CA 0.360 55.637 55.300 -0.038 0.000 1.094 511 M CB 0.020 32.602 32.600 -0.030 0.000 1.843 511 M HN 0.685 nan 8.290 nan 0.000 0.460 512 I N 1.405 121.942 120.570 -0.055 0.000 2.846 512 I HA 0.679 4.847 4.170 -0.003 0.000 0.307 512 I C -0.762 175.344 176.117 -0.018 0.000 1.053 512 I CA -1.165 60.110 61.300 -0.042 0.000 1.050 512 I CB 1.803 39.779 38.000 -0.040 0.000 1.239 512 I HN 0.544 nan 8.210 nan 0.000 0.439 513 D N 0.784 121.190 120.400 0.010 0.000 2.539 513 D HA 0.198 4.836 4.640 -0.003 0.000 0.276 513 D C 1.119 177.479 176.300 0.100 0.000 1.206 513 D CA -0.047 53.976 54.000 0.038 0.000 1.081 513 D CB 0.299 41.115 40.800 0.027 0.000 1.142 513 D HN 0.756 nan 8.370 nan 0.000 0.595 514 T N -3.498 111.118 114.554 0.105 0.000 3.113 514 T HA -0.026 4.322 4.350 -0.003 0.000 0.263 514 T C 0.988 175.766 174.700 0.129 0.000 1.143 514 T CA 0.599 62.781 62.100 0.137 0.000 1.090 514 T CB -0.341 68.576 68.868 0.083 0.000 0.922 514 T HN 0.372 nan 8.240 nan 0.000 0.521 515 K N 0.804 121.284 120.400 0.132 0.000 2.397 515 K HA 0.642 4.960 4.320 -0.003 0.000 0.202 515 K C 1.056 177.801 176.600 0.243 0.000 1.022 515 K CA 0.281 56.661 56.287 0.155 0.000 1.141 515 K CB 0.273 32.865 32.500 0.153 0.000 0.857 515 K HN 0.311 nan 8.250 nan 0.000 0.514 516 A N 1.092 124.063 122.820 0.252 0.000 2.899 516 A HA -0.243 4.076 4.320 -0.003 0.000 0.257 516 A C -0.300 177.412 177.584 0.213 0.000 1.335 516 A CA 1.011 53.218 52.037 0.283 0.000 0.924 516 A CB -1.926 17.286 19.000 0.353 0.000 1.105 516 A HN 0.497 nan 8.150 nan 0.000 0.765 517 E N -0.210 120.021 120.200 0.052 0.000 2.313 517 E HA 0.430 4.778 4.350 -0.003 0.000 0.276 517 E C 0.145 176.644 176.600 -0.168 0.000 1.031 517 E CA -0.415 55.841 56.400 -0.239 0.000 0.857 517 E CB 1.361 30.928 29.700 -0.221 0.000 1.040 517 E HN 0.310 nan 8.360 nan 0.000 0.408 518 V N 4.645 124.425 119.914 -0.224 0.000 2.614 518 V HA 0.122 4.240 4.120 -0.003 0.000 0.291 518 V C 0.253 176.271 176.094 -0.126 0.000 1.049 518 V CA 0.351 62.569 62.300 -0.136 0.000 1.038 518 V CB 0.607 32.355 31.823 -0.126 0.000 0.980 518 V HN 0.659 nan 8.190 nan 0.000 0.481 519 M N 4.317 123.867 119.600 -0.083 0.000 2.535 519 M HA 0.447 4.925 4.480 -0.003 0.000 0.314 519 M C -0.096 176.172 176.300 -0.053 0.000 1.153 519 M CA -0.744 54.516 55.300 -0.066 0.000 0.924 519 M CB 2.048 34.620 32.600 -0.047 0.000 1.710 519 M HN 0.828 nan 8.290 nan 0.000 0.451 520 N N 1.304 119.976 118.700 -0.047 0.000 2.374 520 N HA 0.395 5.133 4.740 -0.003 0.000 0.284 520 N C 0.592 176.084 175.510 -0.031 0.000 1.280 520 N CA -0.284 52.742 53.050 -0.039 0.000 0.963 520 N CB 0.057 38.522 38.487 -0.037 0.000 1.141 520 N HN 0.699 nan 8.380 nan 0.000 0.565 521 A N -0.953 121.850 122.820 -0.028 0.000 2.067 521 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 521 A C 1.373 178.946 177.584 -0.018 0.000 1.158 521 A CA 0.892 52.916 52.037 -0.022 0.000 0.661 521 A CB -0.583 18.403 19.000 -0.022 0.000 0.801 521 A HN 0.656 nan 8.150 nan 0.000 0.452 522 K N -0.360 120.029 120.400 -0.019 0.000 2.487 522 K HA 0.088 4.407 4.320 -0.003 0.000 0.192 522 K C -0.307 176.284 176.600 -0.014 0.000 1.027 522 K CA 0.392 56.670 56.287 -0.015 0.000 1.054 522 K CB 0.033 32.525 32.500 -0.014 0.000 0.824 522 K HN 0.469 nan 8.250 nan 0.000 0.510 523 K N 1.124 121.514 120.400 -0.017 0.000 3.192 523 K HA -0.187 4.131 4.320 -0.003 0.000 0.278 523 K C -0.794 175.795 176.600 -0.019 0.000 1.164 523 K CA 0.637 56.914 56.287 -0.017 0.000 0.816 523 K CB -1.542 30.952 32.500 -0.009 0.000 1.256 523 K HN 0.372 nan 8.250 nan 0.000 0.497 524 Q N 0.507 120.292 119.800 -0.024 0.000 2.245 524 Q HA 0.448 4.786 4.340 -0.003 0.000 0.256 524 Q C 0.135 176.109 176.000 -0.043 0.000 0.942 524 Q CA -0.916 54.871 55.803 -0.026 0.000 0.896 524 Q CB 2.186 30.911 28.738 -0.023 0.000 1.272 524 Q HN -0.012 nan 8.270 nan 0.000 0.442 525 V N 3.172 123.057 119.914 -0.048 0.000 2.740 525 V HA 0.043 4.161 4.120 -0.003 0.000 0.303 525 V C 0.266 176.304 176.094 -0.094 0.000 1.054 525 V CA 0.245 62.495 62.300 -0.085 0.000 1.106 525 V CB 0.422 32.195 31.823 -0.084 0.000 0.957 525 V HN 0.644 nan 8.190 nan 0.000 0.486 526 I N 6.478 126.968 120.570 -0.134 0.000 2.291 526 I HA 0.271 4.439 4.170 -0.003 0.000 0.290 526 I C -2.238 173.763 176.117 -0.193 0.000 1.050 526 I CA -1.846 59.379 61.300 -0.125 0.000 1.245 526 I CB 1.369 39.298 38.000 -0.119 0.000 1.405 526 I HN 0.447 nan 8.210 nan 0.000 0.478 527 P HA 0.063 nan 4.420 nan 0.000 0.264 527 P C 0.900 178.015 177.300 -0.308 0.000 1.193 527 P CA 0.635 63.622 63.100 -0.188 0.000 0.763 527 P CB 0.683 32.421 31.700 0.063 0.000 0.810 528 G N 1.872 110.181 108.800 -0.819 0.000 2.241 528 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.244 528 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.244 528 G C -0.337 174.386 174.900 -0.295 0.000 0.998 528 G CA -0.138 44.632 45.100 -0.550 0.000 0.621 528 G HN 0.587 nan 8.290 nan 0.000 0.519 529 L N 1.253 122.213 121.223 -0.439 0.000 2.287 529 L HA 0.845 5.183 4.340 -0.003 0.000 0.287 529 L C -0.638 175.925 176.870 -0.512 0.000 1.022 529 L CA -1.664 53.007 54.840 -0.282 0.000 0.814 529 L CB 0.722 42.674 42.059 -0.179 0.000 1.217 529 L HN 0.146 nan 8.230 nan 0.000 0.420 530 Y N 2.666 122.932 120.300 -0.058 0.000 2.562 530 Y HA 0.837 5.385 4.550 -0.003 0.000 0.343 530 Y C 0.609 176.503 175.900 -0.010 0.000 1.025 530 Y CA -0.606 57.475 58.100 -0.032 0.000 1.082 530 Y CB 2.450 40.901 38.460 -0.015 0.000 1.264 530 Y HN 0.649 nan 8.280 nan 0.000 0.478 531 G N 0.045 108.935 108.800 0.149 0.000 2.620 531 G HA2 0.757 4.715 3.960 -0.003 0.000 0.301 531 G HA3 0.757 4.715 3.960 -0.003 0.000 0.301 531 G C -1.940 173.022 174.900 0.103 0.000 1.347 531 G CA -0.818 44.334 45.100 0.087 0.000 0.971 531 G HN 0.821 nan 8.290 nan 0.000 0.488 532 A N 0.156 123.029 122.820 0.089 0.000 2.540 532 A HA 1.060 5.378 4.320 -0.003 0.000 0.297 532 A C 0.317 177.958 177.584 0.094 0.000 1.056 532 A CA 0.456 52.562 52.037 0.114 0.000 0.700 532 A CB 1.286 20.391 19.000 0.174 0.000 1.280 532 A HN 2.731 nan 8.150 nan 0.000 0.398 533 G N 0.751 109.604 108.800 0.089 0.000 2.472 533 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.205 533 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.205 533 G C 0.613 175.556 174.900 0.072 0.000 1.270 533 G CA 0.492 45.661 45.100 0.116 0.000 0.974 533 G HN 1.230 nan 8.290 nan 0.000 0.542 534 E N -0.739 119.494 120.200 0.056 0.000 2.409 534 E HA 0.039 4.387 4.350 -0.003 0.000 0.198 534 E C 2.409 178.958 176.600 -0.084 0.000 1.024 534 E CA 1.268 57.625 56.400 -0.072 0.000 0.861 534 E CB -0.046 29.517 29.700 -0.227 0.000 0.788 534 E HN 0.632 nan 8.360 nan 0.000 0.521 535 V N 1.081 120.982 119.914 -0.022 0.000 2.913 535 V HA -0.098 4.020 4.120 -0.003 0.000 0.260 535 V C 1.061 177.152 176.094 -0.005 0.000 1.098 535 V CA 1.555 63.855 62.300 -0.001 0.000 1.121 535 V CB -0.356 31.475 31.823 0.013 0.000 0.714 535 V HN 0.425 nan 8.190 nan 0.000 0.487 536 T N -1.605 112.934 114.554 -0.024 0.000 2.902 536 T HA 0.669 5.018 4.350 -0.003 0.000 0.280 536 T C 0.103 174.783 174.700 -0.033 0.000 0.992 536 T CA -0.002 62.068 62.100 -0.049 0.000 1.015 536 T CB 1.615 70.409 68.868 -0.124 0.000 1.044 536 T HN 0.413 nan 8.240 nan 0.000 0.520 537 G N -1.903 106.875 108.800 -0.037 0.000 2.537 537 G HA2 0.616 4.574 3.960 -0.003 0.000 0.308 537 G HA3 0.616 4.574 3.960 -0.003 0.000 0.308 537 G C 0.600 175.469 174.900 -0.051 0.000 1.237 537 G CA -0.453 44.645 45.100 -0.002 0.000 0.968 537 G HN 1.757 nan 8.290 nan 0.000 0.481 538 G N -1.406 107.372 108.800 -0.038 0.000 2.307 538 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.210 538 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.210 538 G C 1.255 176.070 174.900 -0.142 0.000 1.005 538 G CA 0.780 45.836 45.100 -0.072 0.000 0.634 538 G HN 1.215 nan 8.290 nan 0.000 0.496 539 V N 0.362 120.126 119.914 -0.249 0.000 2.407 539 V HA 0.044 4.162 4.120 -0.003 0.000 0.245 539 V C 1.946 177.743 176.094 -0.494 0.000 1.041 539 V CA 2.542 64.576 62.300 -0.443 0.000 1.040 539 V CB -0.499 30.877 31.823 -0.744 0.000 0.671 539 V HN 0.585 nan 8.190 nan 0.000 0.455 540 H N -0.578 118.473 119.070 -0.032 0.000 2.586 540 H HA 0.482 5.036 4.556 -0.003 0.000 0.273 540 H C 1.482 176.760 175.328 -0.083 0.000 0.997 540 H CA 0.385 56.410 56.048 -0.038 0.000 1.177 540 H CB 0.292 30.069 29.762 0.025 0.000 1.471 540 H HN 0.492 nan 8.280 nan 0.000 0.538 541 G N 1.317 110.094 108.800 -0.038 0.000 2.582 541 G HA2 -0.420 3.538 3.960 -0.003 0.000 0.288 541 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.288 541 G C 1.307 176.017 174.900 -0.316 0.000 1.247 541 G CA 0.464 45.469 45.100 -0.158 0.000 0.972 541 G HN 0.525 nan 8.290 nan 0.000 0.557 542 A N -0.049 122.441 122.820 -0.550 0.000 2.208 542 A HA 0.477 4.795 4.320 -0.003 0.000 0.209 542 A C 0.958 178.380 177.584 -0.270 0.000 1.161 542 A CA 1.905 53.441 52.037 -0.834 0.000 0.782 542 A CB -0.283 18.245 19.000 -0.787 0.000 0.816 542 A HN 1.810 nan 8.150 nan 0.000 0.477 543 N N -1.166 117.449 118.700 -0.142 0.000 2.600 543 N HA 0.222 4.960 4.740 -0.003 0.000 0.272 543 N C -1.053 174.424 175.510 -0.054 0.000 1.095 543 N CA -0.457 52.555 53.050 -0.064 0.000 0.993 543 N CB 0.990 39.436 38.487 -0.068 0.000 1.603 543 N HN 0.239 nan 8.380 nan 0.000 0.526 544 R N 3.733 124.185 120.500 -0.079 0.000 2.404 544 R HA 0.500 4.839 4.340 -0.003 0.000 0.291 544 R C -0.560 175.634 176.300 -0.176 0.000 1.025 544 R CA -0.514 55.484 56.100 -0.170 0.000 0.991 544 R CB 0.625 30.611 30.300 -0.524 0.000 1.053 544 R HN 0.555 nan 8.270 nan 0.000 0.479 545 L N 2.920 124.067 121.223 -0.127 0.000 2.371 545 L HA 0.298 4.636 4.340 -0.003 0.000 0.272 545 L C 1.050 177.839 176.870 -0.134 0.000 1.124 545 L CA -0.515 54.263 54.840 -0.104 0.000 0.816 545 L CB 1.198 43.229 42.059 -0.047 0.000 1.129 545 L HN 0.830 nan 8.230 nan 0.000 0.448 546 G N 0.752 109.483 108.800 -0.114 0.000 2.353 546 G HA2 0.349 4.307 3.960 -0.003 0.000 0.239 546 G HA3 0.349 4.307 3.960 -0.003 0.000 0.239 546 G C 0.946 175.822 174.900 -0.040 0.000 1.295 546 G CA 0.467 45.514 45.100 -0.089 0.000 0.884 546 G HN 1.047 nan 8.290 nan 0.000 0.537 547 G N 2.189 110.978 108.800 -0.019 0.000 2.241 547 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.244 547 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.244 547 G C 1.217 176.138 174.900 0.035 0.000 0.998 547 G CA 0.621 45.738 45.100 0.029 0.000 0.621 547 G HN 0.661 nan 8.290 nan 0.000 0.519 548 N N 0.732 119.423 118.700 -0.015 0.000 2.446 548 N HA 0.336 5.074 4.740 -0.003 0.000 0.179 548 N C 2.336 177.887 175.510 0.068 0.000 1.054 548 N CA 1.456 54.541 53.050 0.060 0.000 0.905 548 N CB -0.239 38.304 38.487 0.094 0.000 0.973 548 N HN 0.701 nan 8.380 nan 0.000 0.448 549 A N 0.719 123.478 122.820 -0.102 0.000 1.930 549 A HA 0.013 4.331 4.320 -0.003 0.000 0.215 549 A C 1.963 179.620 177.584 0.122 0.000 1.176 549 A CA 0.635 52.648 52.037 -0.040 0.000 0.632 549 A CB -0.234 18.680 19.000 -0.144 0.000 0.819 549 A HN 0.092 nan 8.150 nan 0.000 0.445 550 I N -0.197 120.434 120.570 0.101 0.000 2.315 550 I HA -0.149 4.020 4.170 -0.003 0.000 0.248 550 I C 2.685 178.898 176.117 0.160 0.000 1.117 550 I CA 1.683 63.064 61.300 0.135 0.000 1.404 550 I CB -1.305 36.767 38.000 0.120 0.000 1.071 550 I HN 0.377 nan 8.210 nan 0.000 0.419 551 S N 0.869 116.662 115.700 0.156 0.000 2.353 551 S HA -0.267 4.201 4.470 -0.003 0.000 0.222 551 S C 1.895 176.625 174.600 0.216 0.000 1.035 551 S CA 2.205 60.505 58.200 0.166 0.000 1.025 551 S CB -0.280 63.013 63.200 0.155 0.000 0.902 551 S HN 0.516 nan 8.310 nan 0.000 0.440 552 D N 1.415 121.986 120.400 0.285 0.000 2.104 552 D HA -0.142 4.497 4.640 -0.003 0.000 0.194 552 D C 1.997 178.527 176.300 0.382 0.000 0.994 552 D CA 1.907 56.150 54.000 0.405 0.000 0.830 552 D CB -0.618 40.450 40.800 0.445 0.000 0.959 552 D HN 0.683 nan 8.370 nan 0.000 0.452 553 I N -1.965 118.777 120.570 0.286 0.000 2.315 553 I HA -0.164 4.004 4.170 -0.003 0.000 0.248 553 I C 1.837 178.103 176.117 0.248 0.000 1.117 553 I CA 0.673 62.126 61.300 0.255 0.000 1.404 553 I CB -0.354 37.774 38.000 0.213 0.000 1.071 553 I HN -0.079 nan 8.210 nan 0.000 0.419 554 I N 1.938 122.649 120.570 0.235 0.000 2.193 554 I HA -0.173 3.996 4.170 -0.003 0.000 0.240 554 I C 2.714 178.927 176.117 0.159 0.000 1.084 554 I CA 1.610 63.062 61.300 0.252 0.000 1.365 554 I CB -1.848 36.316 38.000 0.273 0.000 1.064 554 I HN 0.269 nan 8.210 nan 0.000 0.410 555 T N 1.404 116.021 114.554 0.105 0.000 2.622 555 T HA -0.186 4.162 4.350 -0.003 0.000 0.266 555 T C 1.833 176.433 174.700 -0.166 0.000 1.047 555 T CA 1.772 63.834 62.100 -0.064 0.000 1.159 555 T CB -0.446 68.346 68.868 -0.127 0.000 0.863 555 T HN 0.111 nan 8.240 nan 0.000 0.422 556 F N 1.033 120.997 119.950 0.022 0.000 2.325 556 F HA 0.169 4.694 4.527 -0.002 0.000 0.299 556 F C 2.580 178.397 175.800 0.028 0.000 1.090 556 F CA 0.591 58.598 58.000 0.012 0.000 1.392 556 F CB -0.786 38.227 39.000 0.022 0.000 1.053 556 F HN 0.221 nan 8.300 nan 0.000 0.521 557 G N -0.160 108.763 108.800 0.206 0.000 2.404 557 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.215 557 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.215 557 G C 1.779 176.717 174.900 0.063 0.000 1.174 557 G CA 0.640 45.832 45.100 0.154 0.000 0.780 557 G HN 0.233 nan 8.290 nan 0.000 0.537 558 R N -0.197 120.285 120.500 -0.031 0.000 2.073 558 R HA 0.044 4.382 4.340 -0.003 0.000 0.234 558 R C 2.405 178.586 176.300 -0.198 0.000 1.134 558 R CA 1.027 56.979 56.100 -0.247 0.000 0.952 558 R CB -0.412 29.471 30.300 -0.694 0.000 0.850 558 R HN 0.331 nan 8.270 nan 0.000 0.433 559 L N 0.844 121.977 121.223 -0.150 0.000 2.012 559 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 559 L C 2.210 179.033 176.870 -0.078 0.000 1.073 559 L CA 2.364 57.141 54.840 -0.105 0.000 0.748 559 L CB -1.262 40.722 42.059 -0.126 0.000 0.891 559 L HN 0.341 nan 8.230 nan 0.000 0.431 560 A N -0.071 122.728 122.820 -0.035 0.000 1.877 560 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 560 A C 2.382 179.811 177.584 -0.259 0.000 1.186 560 A CA 1.680 53.654 52.037 -0.103 0.000 0.620 560 A CB -1.376 17.645 19.000 0.036 0.000 0.822 560 A HN 0.533 nan 8.150 nan 0.000 0.443 561 G N -0.584 108.138 108.800 -0.130 0.000 2.422 561 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 561 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 561 G C 1.449 176.274 174.900 -0.125 0.000 1.146 561 G CA 0.995 46.030 45.100 -0.108 0.000 0.769 561 G HN 0.665 nan 8.290 nan 0.000 0.547 562 E N 0.170 120.298 120.200 -0.121 0.000 2.072 562 E HA -0.076 4.272 4.350 -0.003 0.000 0.190 562 E C 2.480 179.025 176.600 -0.091 0.000 0.982 562 E CA 0.705 57.050 56.400 -0.092 0.000 0.803 562 E CB -0.033 29.610 29.700 -0.094 0.000 0.755 562 E HN 0.330 nan 8.360 nan 0.000 0.453 563 E N 0.771 120.890 120.200 -0.135 0.000 2.077 563 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 563 E C 2.067 178.561 176.600 -0.176 0.000 0.989 563 E CA 0.968 57.308 56.400 -0.099 0.000 0.800 563 E CB -0.211 29.466 29.700 -0.038 0.000 0.746 563 E HN 0.205 nan 8.360 nan 0.000 0.452 564 A N 1.523 124.034 122.820 -0.515 0.000 1.902 564 A HA -0.088 4.230 4.320 -0.003 0.000 0.217 564 A C 2.427 180.006 177.584 -0.009 0.000 1.181 564 A CA 2.061 53.860 52.037 -0.396 0.000 0.623 564 A CB -0.548 18.166 19.000 -0.476 0.000 0.818 564 A HN 0.269 nan 8.150 nan 0.000 0.443 565 A N -0.263 122.537 122.820 -0.033 0.000 1.902 565 A HA -0.146 4.173 4.320 -0.003 0.000 0.217 565 A C 2.123 179.735 177.584 0.047 0.000 1.181 565 A CA 1.788 53.837 52.037 0.020 0.000 0.623 565 A CB -0.424 18.577 19.000 0.002 0.000 0.818 565 A HN 0.531 nan 8.150 nan 0.000 0.443 566 K N -1.685 118.744 120.400 0.048 0.000 2.026 566 K HA -0.180 4.139 4.320 -0.003 0.000 0.208 566 K C 1.990 178.648 176.600 0.097 0.000 1.048 566 K CA 1.756 58.081 56.287 0.062 0.000 0.929 566 K CB -0.438 32.100 32.500 0.063 0.000 0.713 566 K HN 0.604 nan 8.250 nan 0.000 0.439 567 Y N 0.894 121.225 120.300 0.051 0.000 2.081 567 Y HA -0.248 4.300 4.550 -0.003 0.000 0.280 567 Y C 0.844 176.788 175.900 0.073 0.000 1.163 567 Y CA 1.423 59.580 58.100 0.094 0.000 1.135 567 Y CB 0.273 38.847 38.460 0.191 0.000 0.970 567 Y HN -0.016 nan 8.280 nan 0.000 0.498 568 S N 0.000 115.768 115.700 0.113 0.000 2.498 568 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 568 S CA 0.000 58.220 58.200 0.033 0.000 1.107 568 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517