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 1m64_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 YIFAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TRDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.727 177.584 0.238 0.000 1.274 1 A CA 0.000 52.172 52.037 0.224 0.000 0.836 1 A CB 0.000 19.161 19.000 0.269 0.000 0.831 2 D N 0.194 120.669 120.400 0.125 0.000 2.360 2 D HA 0.141 4.779 4.640 -0.003 0.000 0.210 2 D C 0.187 176.494 176.300 0.013 0.000 1.047 2 D CA 1.409 55.483 54.000 0.124 0.000 0.854 2 D CB 0.177 41.031 40.800 0.090 0.000 0.936 2 D HN 0.691 nan 8.370 nan 0.000 0.514 3 N N -1.317 117.225 118.700 -0.264 0.000 3.020 3 N HA 0.097 4.835 4.740 -0.003 0.000 0.248 3 N C 0.051 175.025 175.510 -0.893 0.000 1.480 3 N CA -0.733 51.997 53.050 -0.533 0.000 0.874 3 N CB 1.067 39.452 38.487 -0.169 0.000 1.433 3 N HN -0.224 nan 8.380 nan 0.000 0.530 4 L N -0.134 120.649 121.223 -0.733 0.000 2.141 4 L HA 0.272 4.610 4.340 -0.003 0.000 0.209 4 L C 2.069 178.948 176.870 0.014 0.000 1.094 4 L CA 2.191 56.834 54.840 -0.329 0.000 0.763 4 L CB -0.942 41.089 42.059 -0.047 0.000 0.908 4 L HN 0.845 nan 8.230 nan 0.000 0.437 5 A N -0.864 121.866 122.820 -0.150 0.000 1.873 5 A HA -0.252 4.067 4.320 -0.003 0.000 0.215 5 A C 2.316 179.914 177.584 0.023 0.000 1.186 5 A CA 1.688 53.636 52.037 -0.149 0.000 0.616 5 A CB -0.741 17.934 19.000 -0.542 0.000 0.823 5 A HN 0.556 nan 8.150 nan 0.000 0.442 6 E N -1.249 118.954 120.200 0.005 0.000 2.118 6 E HA -0.237 4.111 4.350 -0.003 0.000 0.195 6 E C 1.768 178.416 176.600 0.079 0.000 0.992 6 E CA 1.482 57.911 56.400 0.048 0.000 0.804 6 E CB -0.258 29.463 29.700 0.034 0.000 0.741 6 E HN 0.629 nan 8.360 nan 0.000 0.458 7 F N 0.568 120.497 119.950 -0.036 0.000 2.134 7 F HA -0.196 4.330 4.527 -0.003 0.000 0.299 7 F C 1.998 177.785 175.800 -0.021 0.000 1.097 7 F CA 2.097 60.091 58.000 -0.011 0.000 1.264 7 F CB -0.201 38.805 39.000 0.009 0.000 1.001 7 F HN 0.108 nan 8.300 nan 0.000 0.479 8 H N -0.696 118.420 119.070 0.078 0.000 2.395 8 H HA -0.067 4.487 4.556 -0.003 0.000 0.299 8 H C 2.299 177.584 175.328 -0.073 0.000 1.070 8 H CA 1.906 57.954 56.048 -0.000 0.000 1.356 8 H CB -0.528 29.282 29.762 0.079 0.000 1.401 8 H HN 0.267 nan 8.280 nan 0.000 0.524 9 V N -0.950 119.007 119.914 0.072 0.000 3.241 9 V HA -0.174 3.945 4.120 -0.003 0.000 0.269 9 V C 1.559 177.636 176.094 -0.028 0.000 1.151 9 V CA 1.170 63.489 62.300 0.032 0.000 1.158 9 V CB -0.482 31.373 31.823 0.053 0.000 0.764 9 V HN 0.368 nan 8.190 nan 0.000 0.508 10 Q N 1.100 120.839 119.800 -0.102 0.000 2.170 10 Q HA -0.067 4.271 4.340 -0.003 0.000 0.203 10 Q C 1.274 177.207 176.000 -0.112 0.000 0.976 10 Q CA 1.667 57.392 55.803 -0.129 0.000 0.858 10 Q CB -0.116 28.481 28.738 -0.236 0.000 0.907 10 Q HN 0.733 nan 8.270 nan 0.000 0.433 11 N N -0.274 118.358 118.700 -0.113 0.000 2.184 11 N HA 0.055 4.794 4.740 -0.003 0.000 0.234 11 N C -0.812 174.679 175.510 -0.031 0.000 1.282 11 N CA 0.143 53.147 53.050 -0.076 0.000 0.877 11 N CB 1.053 39.477 38.487 -0.105 0.000 1.184 11 N HN 0.313 nan 8.380 nan 0.000 0.510 12 Q N 0.077 119.875 119.800 -0.002 0.000 2.482 12 Q HA 0.299 4.637 4.340 -0.003 0.000 0.286 12 Q C -1.257 174.765 176.000 0.036 0.000 1.007 12 Q CA -0.864 54.953 55.803 0.023 0.000 0.801 12 Q CB 1.661 30.426 28.738 0.045 0.000 1.455 12 Q HN 0.105 nan 8.270 nan 0.000 0.398 13 E N 0.066 120.289 120.200 0.039 0.000 2.345 13 E HA 0.235 4.583 4.350 -0.003 0.000 0.259 13 E C 0.113 176.757 176.600 0.074 0.000 1.117 13 E CA -0.427 56.002 56.400 0.048 0.000 0.913 13 E CB 0.972 30.696 29.700 0.039 0.000 1.057 13 E HN 0.746 nan 8.360 nan 0.000 0.432 14 C N 1.046 120.399 119.300 0.088 0.000 2.403 14 C HA -0.134 4.324 4.460 -0.003 0.000 0.277 14 C C 1.584 176.684 174.990 0.183 0.000 1.248 14 C CA 0.785 59.890 59.018 0.145 0.000 1.762 14 C CB -1.075 26.736 27.740 0.118 0.000 2.014 14 C HN 0.786 nan 8.230 nan 0.000 0.486 15 D N 1.173 121.650 120.400 0.128 0.000 2.392 15 D HA -0.051 4.587 4.640 -0.003 0.000 0.228 15 D C 2.129 178.504 176.300 0.125 0.000 1.003 15 D CA 1.205 55.288 54.000 0.137 0.000 0.917 15 D CB -0.295 40.557 40.800 0.088 0.000 0.890 15 D HN 0.701 nan 8.370 nan 0.000 0.532 16 S N -1.318 114.437 115.700 0.091 0.000 2.453 16 S HA -0.099 4.369 4.470 -0.003 0.000 0.231 16 S C 1.878 176.497 174.600 0.032 0.000 1.005 16 S CA 0.337 58.570 58.200 0.055 0.000 0.949 16 S CB -0.224 62.997 63.200 0.035 0.000 0.774 16 S HN 0.279 nan 8.310 nan 0.000 0.510 17 C N 0.712 120.026 119.300 0.023 0.000 3.230 17 C HA 0.458 4.916 4.460 -0.003 0.000 0.300 17 C C 0.692 175.634 174.990 -0.080 0.000 1.292 17 C CA -0.565 58.406 59.018 -0.078 0.000 1.707 17 C CB -0.883 26.731 27.740 -0.210 0.000 2.181 17 C HN 0.575 nan 8.230 nan 0.000 0.655 18 H N 0.776 119.943 119.070 0.161 0.000 2.670 18 H HA 0.334 4.888 4.556 -0.003 0.000 0.361 18 H C 0.183 175.550 175.328 0.065 0.000 1.169 18 H CA 0.264 56.392 56.048 0.133 0.000 1.198 18 H CB 1.534 31.328 29.762 0.054 0.000 1.700 18 H HN 0.210 nan 8.280 nan 0.000 0.542 19 T N -0.442 114.067 114.554 -0.075 0.000 2.795 19 T HA 0.014 4.362 4.350 -0.003 0.000 0.314 19 T C -1.602 173.009 174.700 -0.149 0.000 1.069 19 T CA -1.167 60.661 62.100 -0.454 0.000 1.071 19 T CB 0.501 69.088 68.868 -0.468 0.000 0.988 19 T HN 0.306 nan 8.240 nan 0.000 0.543 20 P HA -0.119 nan 4.420 nan 0.000 0.215 20 P C 1.442 178.710 177.300 -0.054 0.000 1.153 20 P CA 1.328 64.394 63.100 -0.058 0.000 0.853 20 P CB -0.050 31.620 31.700 -0.049 0.000 0.788 21 D N -1.371 118.984 120.400 -0.075 0.000 2.194 21 D HA -0.067 4.571 4.640 -0.003 0.000 0.204 21 D C 1.545 177.807 176.300 -0.062 0.000 0.964 21 D CA 1.711 55.676 54.000 -0.059 0.000 0.846 21 D CB -0.314 40.452 40.800 -0.057 0.000 0.962 21 D HN 0.262 nan 8.370 nan 0.000 0.490 22 G N 1.323 110.082 108.800 -0.069 0.000 2.278 22 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.210 22 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.210 22 G C 0.191 175.051 174.900 -0.068 0.000 1.000 22 G CA 0.297 45.342 45.100 -0.092 0.000 0.635 22 G HN 0.677 nan 8.290 nan 0.000 0.495 23 E N 2.098 122.271 120.200 -0.045 0.000 2.398 23 E HA 0.439 4.787 4.350 -0.003 0.000 0.263 23 E C 0.401 177.013 176.600 0.021 0.000 1.046 23 E CA -0.631 55.759 56.400 -0.016 0.000 0.908 23 E CB 0.731 30.421 29.700 -0.018 0.000 0.963 23 E HN 0.412 nan 8.360 nan 0.000 0.431 24 L N 3.183 124.437 121.223 0.052 0.000 2.490 24 L HA -0.079 4.260 4.340 -0.003 0.000 0.274 24 L C 1.891 178.777 176.870 0.027 0.000 1.201 24 L CA 0.139 55.016 54.840 0.061 0.000 0.869 24 L CB 0.697 42.793 42.059 0.062 0.000 1.123 24 L HN 0.845 nan 8.230 nan 0.000 0.484 25 S N 2.138 117.852 115.700 0.024 0.000 2.359 25 S HA -0.127 4.342 4.470 -0.003 0.000 0.224 25 S C 0.501 175.119 174.600 0.030 0.000 1.035 25 S CA 1.229 59.442 58.200 0.021 0.000 1.018 25 S CB -0.373 62.871 63.200 0.073 0.000 0.876 25 S HN 0.931 nan 8.310 nan 0.000 0.448 26 N N -1.183 117.540 118.700 0.039 0.000 3.465 26 N HA 0.209 4.948 4.740 -0.003 0.000 0.244 26 N C -1.140 174.420 175.510 0.084 0.000 1.454 26 N CA -0.266 52.814 53.050 0.049 0.000 0.865 26 N CB -0.251 38.267 38.487 0.051 0.000 1.439 26 N HN -0.154 nan 8.380 nan 0.000 0.480 27 D N -0.491 119.987 120.400 0.130 0.000 2.348 27 D HA 0.013 4.651 4.640 -0.003 0.000 0.216 27 D C 0.365 176.792 176.300 0.211 0.000 0.970 27 D CA 0.934 55.075 54.000 0.234 0.000 0.889 27 D CB -0.027 40.905 40.800 0.220 0.000 0.912 27 D HN 0.489 nan 8.370 nan 0.000 0.524 28 S N -0.036 115.737 115.700 0.123 0.000 2.528 28 S HA 0.095 4.563 4.470 -0.003 0.000 0.219 28 S C 1.169 175.793 174.600 0.041 0.000 0.985 28 S CA -0.172 58.087 58.200 0.098 0.000 0.914 28 S CB 0.421 63.675 63.200 0.090 0.000 0.776 28 S HN 0.290 nan 8.310 nan 0.000 0.526 29 L N 1.619 122.840 121.223 -0.004 0.000 3.634 29 L HA -0.260 4.078 4.340 -0.003 0.000 0.423 29 L C 1.216 178.090 176.870 0.008 0.000 1.253 29 L CA 0.141 54.950 54.840 -0.053 0.000 0.885 29 L CB -2.511 39.443 42.059 -0.175 0.000 1.789 29 L HN 0.254 nan 8.230 nan 0.000 0.904 30 T N -1.580 113.002 114.554 0.048 0.000 2.652 30 T HA -0.272 4.076 4.350 -0.003 0.000 0.267 30 T C 1.432 176.167 174.700 0.058 0.000 1.039 30 T CA 2.180 64.314 62.100 0.056 0.000 1.153 30 T CB -0.209 68.702 68.868 0.073 0.000 0.863 30 T HN 0.604 nan 8.240 nan 0.000 0.428 31 Y N 2.006 122.296 120.300 -0.018 0.000 2.145 31 Y HA -0.186 4.363 4.550 -0.003 0.000 0.286 31 Y C 2.374 178.246 175.900 -0.047 0.000 1.145 31 Y CA 1.694 59.780 58.100 -0.022 0.000 1.148 31 Y CB -0.167 38.285 38.460 -0.014 0.000 0.981 31 Y HN 0.187 nan 8.280 nan 0.000 0.507 32 E N 0.193 120.459 120.200 0.111 0.000 2.077 32 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 32 E C 1.932 178.469 176.600 -0.105 0.000 0.989 32 E CA 1.478 57.865 56.400 -0.021 0.000 0.800 32 E CB -0.357 29.304 29.700 -0.065 0.000 0.746 32 E HN 0.482 nan 8.360 nan 0.000 0.452 33 N N -0.114 118.541 118.700 -0.076 0.000 2.188 33 N HA -0.096 4.643 4.740 -0.003 0.000 0.184 33 N C 1.607 177.062 175.510 -0.092 0.000 1.018 33 N CA 1.423 54.433 53.050 -0.067 0.000 0.858 33 N CB -0.182 38.289 38.487 -0.028 0.000 0.989 33 N HN 0.173 nan 8.380 nan 0.000 0.426 34 T N 1.827 116.299 114.554 -0.136 0.000 2.759 34 T HA -0.114 4.235 4.350 -0.003 0.000 0.269 34 T C 1.799 176.379 174.700 -0.201 0.000 1.042 34 T CA 1.066 63.063 62.100 -0.171 0.000 1.140 34 T CB -0.024 68.705 68.868 -0.231 0.000 0.864 34 T HN 0.224 nan 8.240 nan 0.000 0.455 35 Q N 0.479 120.126 119.800 -0.255 0.000 2.119 35 Q HA -0.012 4.327 4.340 -0.003 0.000 0.201 35 Q C 2.789 178.725 176.000 -0.107 0.000 0.972 35 Q CA 0.964 56.646 55.803 -0.201 0.000 0.847 35 Q CB -1.292 27.322 28.738 -0.207 0.000 0.903 35 Q HN 0.616 nan 8.270 nan 0.000 0.433 36 C N -0.016 119.236 119.300 -0.080 0.000 2.413 36 C HA -0.072 4.387 4.460 -0.003 0.000 0.276 36 C C 2.802 177.818 174.990 0.045 0.000 1.236 36 C CA 0.507 59.528 59.018 0.005 0.000 1.735 36 C CB -1.201 26.526 27.740 -0.020 0.000 2.031 36 C HN 0.235 nan 8.230 nan 0.000 0.474 37 V N 2.308 122.216 119.914 -0.010 0.000 2.594 37 V HA -0.181 3.938 4.120 -0.003 0.000 0.253 37 V C 2.709 178.789 176.094 -0.023 0.000 1.069 37 V CA 2.339 64.637 62.300 -0.004 0.000 1.082 37 V CB -0.925 30.884 31.823 -0.023 0.000 0.680 37 V HN 0.801 nan 8.190 nan 0.000 0.469 38 S N -1.232 114.436 115.700 -0.054 0.000 2.399 38 S HA -0.218 4.250 4.470 -0.003 0.000 0.231 38 S C 1.833 176.390 174.600 -0.072 0.000 1.022 38 S CA 1.760 59.921 58.200 -0.065 0.000 0.983 38 S CB -0.748 62.402 63.200 -0.084 0.000 0.803 38 S HN 0.588 nan 8.310 nan 0.000 0.480 39 C N 0.191 119.435 119.300 -0.094 0.000 2.535 39 C HA 0.361 4.820 4.460 -0.003 0.000 0.310 39 C C 2.378 177.217 174.990 -0.252 0.000 1.344 39 C CA -0.040 58.868 59.018 -0.183 0.000 1.831 39 C CB -0.957 26.628 27.740 -0.259 0.000 2.284 39 C HN 0.658 nan 8.230 nan 0.000 0.523 40 H N 0.275 119.320 119.070 -0.041 0.000 2.595 40 H HA 0.303 4.858 4.556 -0.002 0.000 0.265 40 H C 1.385 176.674 175.328 -0.065 0.000 0.953 40 H CA 1.300 57.316 56.048 -0.054 0.000 1.197 40 H CB 0.294 30.012 29.762 -0.072 0.000 1.438 40 H HN 0.554 nan 8.280 nan 0.000 0.531 41 G N 1.068 109.894 108.800 0.042 0.000 2.661 41 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.685 41 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.685 41 G C 0.343 175.242 174.900 -0.001 0.000 1.298 41 G CA -0.279 44.824 45.100 0.005 0.000 0.855 41 G HN 0.390 nan 8.290 nan 0.000 0.560 42 T N -1.363 113.185 114.554 -0.011 0.000 2.640 42 T HA 0.356 4.704 4.350 -0.003 0.000 0.316 42 T C 1.871 176.558 174.700 -0.020 0.000 1.036 42 T CA 0.688 62.783 62.100 -0.009 0.000 1.009 42 T CB 0.622 69.487 68.868 -0.004 0.000 1.017 42 T HN 1.651 nan 8.240 nan 0.000 0.530 43 L N 1.129 122.348 121.223 -0.006 0.000 2.042 43 L HA 0.061 4.399 4.340 -0.003 0.000 0.210 43 L C 2.799 179.665 176.870 -0.007 0.000 1.076 43 L CA 2.321 57.160 54.840 -0.000 0.000 0.749 43 L CB -1.479 40.602 42.059 0.037 0.000 0.893 43 L HN 0.925 nan 8.230 nan 0.000 0.432 44 A N -1.035 121.784 122.820 -0.001 0.000 1.969 44 A HA -0.200 4.119 4.320 -0.003 0.000 0.218 44 A C 2.133 179.705 177.584 -0.021 0.000 1.169 44 A CA 1.690 53.725 52.037 -0.003 0.000 0.635 44 A CB -0.520 18.481 19.000 0.001 0.000 0.810 44 A HN 0.617 nan 8.150 nan 0.000 0.445 45 E N -0.344 119.838 120.200 -0.030 0.000 2.107 45 E HA -0.088 4.261 4.350 -0.003 0.000 0.191 45 E C 1.887 178.448 176.600 -0.066 0.000 0.982 45 E CA 1.143 57.520 56.400 -0.038 0.000 0.809 45 E CB -0.217 29.466 29.700 -0.028 0.000 0.756 45 E HN 0.407 nan 8.360 nan 0.000 0.459 46 V N 1.496 121.344 119.914 -0.111 0.000 2.427 46 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 46 V C 2.333 178.299 176.094 -0.213 0.000 1.051 46 V CA 1.646 63.811 62.300 -0.224 0.000 1.048 46 V CB -0.654 30.911 31.823 -0.430 0.000 0.666 46 V HN 0.296 nan 8.190 nan 0.000 0.456 47 A N -0.445 122.312 122.820 -0.104 0.000 2.019 47 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 47 A C 2.141 179.711 177.584 -0.022 0.000 1.164 47 A CA 1.439 53.479 52.037 0.005 0.000 0.644 47 A CB -0.376 18.652 19.000 0.046 0.000 0.805 47 A HN 0.488 nan 8.150 nan 0.000 0.449 48 E N -0.308 119.867 120.200 -0.043 0.000 2.265 48 E HA -0.130 4.219 4.350 -0.003 0.000 0.196 48 E C 2.069 178.635 176.600 -0.056 0.000 0.996 48 E CA 1.655 58.027 56.400 -0.046 0.000 0.832 48 E CB -0.509 29.167 29.700 -0.041 0.000 0.756 48 E HN 0.840 nan 8.360 nan 0.000 0.491 49 T N -2.424 112.093 114.554 -0.062 0.000 3.081 49 T HA 0.024 4.373 4.350 -0.003 0.000 0.250 49 T C 1.269 175.932 174.700 -0.062 0.000 1.100 49 T CA 0.786 62.849 62.100 -0.062 0.000 1.038 49 T CB -0.040 68.792 68.868 -0.059 0.000 0.962 49 T HN 0.043 nan 8.240 nan 0.000 0.516 50 T N -0.687 113.842 114.554 -0.042 0.000 3.448 50 T HA 0.418 4.766 4.350 -0.003 0.000 0.271 50 T C -0.197 174.422 174.700 -0.136 0.000 1.002 50 T CA -0.833 61.246 62.100 -0.035 0.000 0.995 50 T CB -0.181 68.791 68.868 0.173 0.000 1.153 50 T HN 0.227 nan 8.240 nan 0.000 0.510 51 K N 2.061 122.340 120.400 -0.202 0.000 2.298 51 K HA 0.331 4.650 4.320 -0.003 0.000 0.280 51 K C 0.030 176.344 176.600 -0.477 0.000 1.032 51 K CA -0.419 55.720 56.287 -0.246 0.000 0.958 51 K CB 0.519 32.913 32.500 -0.178 0.000 0.978 51 K HN 0.483 nan 8.250 nan 0.000 0.472 52 H N 0.995 119.862 119.070 -0.339 0.000 2.797 52 H HA 0.052 4.607 4.556 -0.002 0.000 0.362 52 H C 0.658 175.741 175.328 -0.408 0.000 1.183 52 H CA -0.607 55.157 56.048 -0.474 0.000 1.197 52 H CB 1.821 31.007 29.762 -0.960 0.000 1.835 52 H HN 0.730 nan 8.280 nan 0.000 0.567 53 E N -0.008 120.053 120.200 -0.231 0.000 2.049 53 E HA -0.196 4.152 4.350 -0.003 0.000 0.198 53 E C 0.361 176.649 176.600 -0.520 0.000 1.007 53 E CA 1.430 57.609 56.400 -0.368 0.000 0.809 53 E CB 0.237 29.719 29.700 -0.363 0.000 0.749 53 E HN 0.491 nan 8.360 nan 0.000 0.450 54 H N -2.408 116.627 119.070 -0.057 0.000 2.674 54 H HA 0.146 4.701 4.556 -0.003 0.000 0.274 54 H C -0.815 174.521 175.328 0.013 0.000 1.121 54 H CA 0.109 56.165 56.048 0.013 0.000 1.132 54 H CB 0.410 30.229 29.762 0.095 0.000 1.606 54 H HN 0.181 nan 8.280 nan 0.000 0.558 55 Y N -1.265 118.958 120.300 -0.128 0.000 2.656 55 Y HA 0.484 5.032 4.550 -0.002 0.000 0.334 55 Y C -1.619 174.197 175.900 -0.139 0.000 1.179 55 Y CA -1.397 56.510 58.100 -0.322 0.000 1.050 55 Y CB 1.359 39.245 38.460 -0.955 0.000 1.308 55 Y HN -0.091 nan 8.280 nan 0.000 0.456 56 N N 0.544 119.247 118.700 0.006 0.000 2.537 56 N HA 0.517 5.256 4.740 -0.003 0.000 0.281 56 N C 0.030 175.585 175.510 0.075 0.000 1.097 56 N CA 0.068 53.161 53.050 0.071 0.000 0.964 56 N CB 2.088 40.579 38.487 0.006 0.000 1.588 56 N HN 1.028 nan 8.380 nan 0.000 0.511 57 A N 2.072 124.927 122.820 0.057 0.000 1.948 57 A HA -0.176 4.142 4.320 -0.003 0.000 0.220 57 A C 0.937 178.259 177.584 -0.436 0.000 1.177 57 A CA 1.526 53.348 52.037 -0.358 0.000 0.636 57 A CB -0.619 17.859 19.000 -0.869 0.000 0.815 57 A HN 0.852 nan 8.150 nan 0.000 0.449 58 H N -1.584 117.449 119.070 -0.061 0.000 2.505 58 H HA 0.602 5.157 4.556 -0.002 0.000 0.289 58 H C 0.126 175.422 175.328 -0.053 0.000 1.052 58 H CA 0.447 56.461 56.048 -0.058 0.000 1.156 58 H CB 0.301 30.038 29.762 -0.040 0.000 1.507 58 H HN 0.463 nan 8.280 nan 0.000 0.548 59 A N 1.007 123.831 122.820 0.007 0.000 2.768 59 A HA 0.499 4.818 4.320 -0.003 0.000 0.298 59 A C -0.238 177.321 177.584 -0.041 0.000 1.159 59 A CA -0.506 51.529 52.037 -0.003 0.000 0.783 59 A CB 0.352 19.359 19.000 0.012 0.000 1.333 59 A HN 0.269 nan 8.150 nan 0.000 0.412 60 S N 0.800 116.449 115.700 -0.085 0.000 2.841 60 S HA 0.576 5.045 4.470 -0.003 0.000 0.318 60 S C 0.687 175.256 174.600 -0.051 0.000 1.127 60 S CA 0.128 58.241 58.200 -0.145 0.000 0.883 60 S CB 0.370 63.320 63.200 -0.417 0.000 1.271 60 S HN 1.109 nan 8.310 nan 0.000 0.567 61 H N -0.759 118.353 119.070 0.071 0.000 2.556 61 H HA 0.396 4.950 4.556 -0.003 0.000 0.268 61 H C -0.324 175.167 175.328 0.271 0.000 0.996 61 H CA -0.260 55.878 56.048 0.149 0.000 1.157 61 H CB -0.551 29.306 29.762 0.159 0.000 1.355 61 H HN 0.265 nan 8.280 nan 0.000 0.597 62 F N 3.756 123.618 119.950 -0.147 0.000 2.538 62 F HA 0.199 4.724 4.527 -0.003 0.000 0.371 62 F C -1.527 174.240 175.800 -0.055 0.000 1.087 62 F CA -3.423 54.534 58.000 -0.073 0.000 1.250 62 F CB 0.280 39.200 39.000 -0.133 0.000 1.110 62 F HN 0.210 nan 8.300 nan 0.000 0.570 63 P HA 0.491 nan 4.420 nan 0.000 0.279 63 P C 0.136 177.326 177.300 -0.184 0.000 1.276 63 P CA -0.009 63.066 63.100 -0.042 0.000 0.801 63 P CB 1.272 32.935 31.700 -0.063 0.000 1.127 64 G N 0.638 109.235 108.800 -0.339 0.000 2.693 64 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.226 64 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.226 64 G C -1.043 173.618 174.900 -0.399 0.000 1.354 64 G CA -0.499 44.129 45.100 -0.788 0.000 0.873 64 G HN 0.625 nan 8.290 nan 0.000 0.562 65 E N -0.259 119.721 120.200 -0.367 0.000 2.070 65 E HA 0.441 4.790 4.350 -0.003 0.000 0.261 65 E C -0.012 176.562 176.600 -0.043 0.000 0.926 65 E CA -0.656 55.696 56.400 -0.080 0.000 0.760 65 E CB 1.673 31.403 29.700 0.050 0.000 1.133 65 E HN 0.463 nan 8.360 nan 0.000 0.420 66 V N 2.905 122.809 119.914 -0.017 0.000 2.446 66 V HA 0.123 4.241 4.120 -0.003 0.000 0.276 66 V C 0.648 176.761 176.094 0.032 0.000 1.030 66 V CA -0.243 62.065 62.300 0.014 0.000 1.033 66 V CB 0.544 32.397 31.823 0.049 0.000 0.993 66 V HN 0.690 nan 8.190 nan 0.000 0.477 67 A N 4.560 127.402 122.820 0.036 0.000 2.425 67 A HA 0.172 4.491 4.320 -0.003 0.000 0.249 67 A C 1.401 179.024 177.584 0.066 0.000 1.084 67 A CA -0.183 51.882 52.037 0.046 0.000 0.781 67 A CB 0.148 19.176 19.000 0.047 0.000 1.019 67 A HN 1.047 nan 8.150 nan 0.000 0.490 68 C N 0.778 120.119 119.300 0.069 0.000 2.413 68 C HA -0.139 4.320 4.460 -0.003 0.000 0.277 68 C C 2.711 177.793 174.990 0.154 0.000 1.265 68 C CA 1.577 60.666 59.018 0.120 0.000 1.752 68 C CB -1.752 26.021 27.740 0.055 0.000 1.998 68 C HN 0.966 nan 8.230 nan 0.000 0.489 69 T N -0.877 113.734 114.554 0.095 0.000 3.163 69 T HA -0.050 4.299 4.350 -0.003 0.000 0.260 69 T C 1.453 176.231 174.700 0.130 0.000 1.156 69 T CA 1.279 63.441 62.100 0.104 0.000 1.072 69 T CB -0.448 68.442 68.868 0.037 0.000 0.937 69 T HN 0.519 nan 8.240 nan 0.000 0.528 70 S N 0.396 116.164 115.700 0.114 0.000 2.419 70 S HA -0.050 4.419 4.470 -0.003 0.000 0.233 70 S C 1.850 176.538 174.600 0.145 0.000 1.016 70 S CA 1.062 59.333 58.200 0.118 0.000 0.974 70 S CB -0.369 62.864 63.200 0.056 0.000 0.786 70 S HN 0.777 nan 8.310 nan 0.000 0.492 71 C N -0.831 118.520 119.300 0.086 0.000 3.480 71 C HA 0.281 4.740 4.460 -0.003 0.000 0.480 71 C C 0.401 175.342 174.990 -0.081 0.000 1.410 71 C CA -0.591 58.428 59.018 0.001 0.000 2.172 71 C CB -0.333 27.310 27.740 -0.161 0.000 3.162 71 C HN 0.499 nan 8.230 nan 0.000 0.635 72 H N 1.767 120.883 119.070 0.076 0.000 2.685 72 H HA 0.392 4.946 4.556 -0.002 0.000 0.286 72 H C -0.194 175.171 175.328 0.062 0.000 1.102 72 H CA 0.273 56.362 56.048 0.068 0.000 1.254 72 H CB 1.043 30.829 29.762 0.040 0.000 1.397 72 H HN 0.245 nan 8.280 nan 0.000 0.473 73 S N 1.144 116.947 115.700 0.171 0.000 2.617 73 S HA 0.334 4.802 4.470 -0.003 0.000 0.269 73 S C 1.277 175.921 174.600 0.073 0.000 1.292 73 S CA -0.172 58.107 58.200 0.132 0.000 1.010 73 S CB 1.769 65.056 63.200 0.145 0.000 0.944 73 S HN 0.793 nan 8.310 nan 0.000 0.536 74 A N 1.148 123.977 122.820 0.014 0.000 1.887 74 A HA 0.077 4.395 4.320 -0.003 0.000 0.210 74 A C 1.276 178.734 177.584 -0.211 0.000 1.221 74 A CA 0.489 52.436 52.037 -0.150 0.000 0.635 74 A CB -0.463 18.367 19.000 -0.283 0.000 0.881 74 A HN 0.877 nan 8.150 nan 0.000 0.456 75 H N 0.272 119.372 119.070 0.048 0.000 2.517 75 H HA 0.194 4.749 4.556 -0.003 0.000 0.282 75 H C -0.385 174.967 175.328 0.040 0.000 1.023 75 H CA 0.801 56.874 56.048 0.042 0.000 1.169 75 H CB 0.158 29.956 29.762 0.061 0.000 1.454 75 H HN 0.814 nan 8.280 nan 0.000 0.556 76 E N 0.126 120.398 120.200 0.121 0.000 2.412 76 E HA 0.357 4.706 4.350 -0.003 0.000 0.279 76 E C -1.030 175.626 176.600 0.093 0.000 0.984 76 E CA -1.041 55.418 56.400 0.099 0.000 0.788 76 E CB 1.946 31.706 29.700 0.100 0.000 1.277 76 E HN -0.118 nan 8.360 nan 0.000 0.455 77 K N 0.751 121.210 120.400 0.099 0.000 2.336 77 K HA 0.282 4.600 4.320 -0.003 0.000 0.262 77 K C -0.211 176.452 176.600 0.104 0.000 0.992 77 K CA 0.344 56.707 56.287 0.127 0.000 0.927 77 K CB 0.751 33.325 32.500 0.123 0.000 0.956 77 K HN 0.676 nan 8.250 nan 0.000 0.495 78 S N 0.959 116.726 115.700 0.111 0.000 2.685 78 S HA 0.597 5.066 4.470 -0.003 0.000 0.282 78 S C -0.664 173.985 174.600 0.082 0.000 1.159 78 S CA -1.169 57.084 58.200 0.089 0.000 0.833 78 S CB 1.181 64.443 63.200 0.104 0.000 1.151 78 S HN 0.440 nan 8.310 nan 0.000 0.485 79 M N 1.429 121.090 119.600 0.102 0.000 2.472 79 M HA 0.499 4.977 4.480 -0.003 0.000 0.331 79 M C -0.998 175.439 176.300 0.229 0.000 1.170 79 M CA -0.973 54.433 55.300 0.177 0.000 1.009 79 M CB 1.903 34.618 32.600 0.191 0.000 1.672 79 M HN 0.471 nan 8.290 nan 0.000 0.453 80 V N 2.295 122.337 119.914 0.215 0.000 2.455 80 V HA -0.017 4.102 4.120 -0.003 0.000 0.273 80 V C 0.490 176.701 176.094 0.194 0.000 1.045 80 V CA 0.020 62.388 62.300 0.113 0.000 0.976 80 V CB 0.429 32.266 31.823 0.023 0.000 0.993 80 V HN 0.800 nan 8.190 nan 0.000 0.475 81 Y N 3.506 123.836 120.300 0.049 0.000 2.274 81 Y HA -0.219 4.329 4.550 -0.002 0.000 0.290 81 Y C 2.329 178.089 175.900 -0.233 0.000 1.145 81 Y CA 2.159 60.232 58.100 -0.045 0.000 1.203 81 Y CB 0.088 38.614 38.460 0.109 0.000 0.984 81 Y HN 0.695 nan 8.280 nan 0.000 0.533 82 C N 0.265 119.586 119.300 0.035 0.000 2.409 82 C HA -0.167 4.291 4.460 -0.003 0.000 0.284 82 C C 1.873 176.844 174.990 -0.033 0.000 1.354 82 C CA 0.933 59.996 59.018 0.076 0.000 1.787 82 C CB -1.055 26.848 27.740 0.271 0.000 1.900 82 C HN 0.521 nan 8.230 nan 0.000 0.520 83 D N 1.265 121.585 120.400 -0.134 0.000 2.371 83 D HA -0.052 4.587 4.640 -0.003 0.000 0.221 83 D C 2.121 178.090 176.300 -0.552 0.000 0.986 83 D CA 1.190 55.079 54.000 -0.184 0.000 0.899 83 D CB -0.258 40.556 40.800 0.023 0.000 0.902 83 D HN 0.681 nan 8.370 nan 0.000 0.530 84 S N -1.568 113.508 115.700 -1.040 0.000 2.489 84 S HA -0.061 4.408 4.470 -0.003 0.000 0.228 84 S C 1.763 176.037 174.600 -0.543 0.000 0.995 84 S CA 0.260 57.756 58.200 -1.173 0.000 0.934 84 S CB -0.052 62.228 63.200 -1.532 0.000 0.771 84 S HN 0.282 nan 8.310 nan 0.000 0.522 85 C N -0.119 118.921 119.300 -0.432 0.000 3.685 85 C HA 0.462 4.921 4.460 -0.003 0.000 0.513 85 C C 0.511 175.217 174.990 -0.474 0.000 1.448 85 C CA -0.473 58.297 59.018 -0.414 0.000 2.275 85 C CB -0.357 27.105 27.740 -0.463 0.000 3.373 85 C HN 0.580 nan 8.230 nan 0.000 0.627 86 H N -0.127 118.774 119.070 -0.282 0.000 2.737 86 H HA 0.430 4.985 4.556 -0.002 0.000 0.358 86 H C -0.588 174.465 175.328 -0.458 0.000 1.187 86 H CA -0.160 55.605 56.048 -0.471 0.000 1.221 86 H CB 1.480 30.772 29.762 -0.783 0.000 1.799 86 H HN -0.077 nan 8.280 nan 0.000 0.568 87 S N 1.498 116.931 115.700 -0.445 0.000 2.272 87 S HA 0.251 4.720 4.470 -0.003 0.000 0.207 87 S C -0.230 174.099 174.600 -0.452 0.000 1.336 87 S CA -0.523 57.477 58.200 -0.333 0.000 1.259 87 S CB -0.568 62.503 63.200 -0.215 0.000 1.130 87 S HN 0.278 nan 8.310 nan 0.000 0.444 88 F N 1.694 121.364 119.950 -0.467 0.000 2.444 88 F HA 0.187 4.712 4.527 -0.002 0.000 0.331 88 F C 1.127 176.464 175.800 -0.771 0.000 1.167 88 F CA -0.643 56.802 58.000 -0.925 0.000 1.262 88 F CB 0.428 38.404 39.000 -1.707 0.000 1.196 88 F HN 0.134 nan 8.300 nan 0.000 0.583 89 D N 2.480 122.596 120.400 -0.475 0.000 2.402 89 D HA 0.190 4.829 4.640 -0.003 0.000 0.235 89 D C -1.021 175.178 176.300 -0.168 0.000 1.226 89 D CA 0.377 54.249 54.000 -0.212 0.000 0.918 89 D CB -0.481 40.269 40.800 -0.084 0.000 1.043 89 D HN 0.237 nan 8.370 nan 0.000 0.506 90 F N 1.920 121.902 119.950 0.053 0.000 2.579 90 F HA 0.392 4.917 4.527 -0.003 0.000 0.324 90 F C 1.137 176.972 175.800 0.058 0.000 1.058 90 F CA -1.165 56.880 58.000 0.076 0.000 0.944 90 F CB 1.714 40.754 39.000 0.067 0.000 1.245 90 F HN 0.140 nan 8.300 nan 0.000 0.477 91 N N 2.827 121.703 118.700 0.292 0.000 2.703 91 N HA 0.154 4.892 4.740 -0.003 0.000 0.283 91 N C -1.247 174.305 175.510 0.069 0.000 1.851 91 N CA -0.141 52.992 53.050 0.140 0.000 0.826 91 N CB 0.760 39.313 38.487 0.111 0.000 1.239 91 N HN 0.626 nan 8.380 nan 0.000 0.495 92 M N 1.856 121.478 119.600 0.037 0.000 2.219 92 M HA 0.296 4.775 4.480 -0.003 0.000 0.353 92 M C -2.078 174.190 176.300 -0.053 0.000 1.304 92 M CA -0.847 54.444 55.300 -0.014 0.000 1.115 92 M CB 0.599 33.151 32.600 -0.080 0.000 1.664 92 M HN 0.035 nan 8.290 nan 0.000 0.459 93 P HA -0.023 nan 4.420 nan 0.000 0.265 93 P C -1.248 175.884 177.300 -0.280 0.000 1.193 93 P CA 0.430 63.310 63.100 -0.366 0.000 0.765 93 P CB 0.003 31.478 31.700 -0.375 0.000 0.823 94 Y N -1.423 118.889 120.300 0.020 0.000 3.689 94 Y HA -0.210 4.338 4.550 -0.003 0.000 0.221 94 Y C 0.948 176.872 175.900 0.041 0.000 1.247 94 Y CA 0.347 58.469 58.100 0.036 0.000 1.671 94 Y CB -2.561 35.929 38.460 0.049 0.000 1.521 94 Y HN 0.463 nan 8.280 nan 0.000 0.632 95 A N 0.940 123.801 122.820 0.069 0.000 2.272 95 A HA 0.766 5.084 4.320 -0.003 0.000 0.275 95 A C 0.584 178.213 177.584 0.076 0.000 1.096 95 A CA 0.136 52.215 52.037 0.069 0.000 0.822 95 A CB 0.890 19.917 19.000 0.045 0.000 1.088 95 A HN 0.421 nan 8.150 nan 0.000 0.495 96 K N 0.143 120.587 120.400 0.074 0.000 2.536 96 K HA 0.527 4.846 4.320 -0.003 0.000 0.269 96 K C -0.849 175.794 176.600 0.071 0.000 0.965 96 K CA -0.921 55.403 56.287 0.061 0.000 0.860 96 K CB 1.414 33.940 32.500 0.044 0.000 1.423 96 K HN 0.551 nan 8.250 nan 0.000 0.438 97 K N 1.762 122.198 120.400 0.061 0.000 2.436 97 K HA -0.047 4.271 4.320 -0.003 0.000 0.275 97 K C -0.593 176.062 176.600 0.092 0.000 0.999 97 K CA -0.565 55.774 56.287 0.087 0.000 0.980 97 K CB 0.509 33.044 32.500 0.059 0.000 0.919 97 K HN 0.632 nan 8.250 nan 0.000 0.484 98 W N 6.727 128.027 121.300 -0.000 0.000 2.308 98 W HA 0.223 4.881 4.660 -0.003 0.000 0.324 98 W C -1.541 174.966 176.519 -0.020 0.000 1.387 98 W CA -0.310 57.025 57.345 -0.016 0.000 1.250 98 W CB 0.301 29.741 29.460 -0.034 0.000 1.257 98 W HN 0.428 nan 8.180 nan 0.000 0.554 99 L N 7.081 127.817 121.223 -0.811 0.000 2.562 99 L HA 0.343 4.681 4.340 -0.003 0.000 0.266 99 L C -1.167 175.259 176.870 -0.739 0.000 0.949 99 L CA -0.603 53.902 54.840 -0.558 0.000 0.879 99 L CB 1.585 43.493 42.059 -0.251 0.000 1.278 99 L HN 0.453 nan 8.230 nan 0.000 0.404 100 R N 3.265 123.479 120.500 -0.478 0.000 2.207 100 R HA 0.688 5.027 4.340 -0.003 0.000 0.334 100 R C -0.790 175.420 176.300 -0.150 0.000 1.013 100 R CA 0.643 56.564 56.100 -0.298 0.000 0.858 100 R CB 0.787 31.068 30.300 -0.031 0.000 1.094 100 R HN 0.744 nan 8.270 nan 0.000 0.457 101 D N 3.351 123.662 120.400 -0.147 0.000 2.443 101 D HA 0.181 4.820 4.640 -0.003 0.000 0.281 101 D C -0.778 175.481 176.300 -0.069 0.000 1.210 101 D CA -0.571 53.375 54.000 -0.091 0.000 0.875 101 D CB 0.528 41.269 40.800 -0.098 0.000 1.125 101 D HN 0.630 nan 8.370 nan 0.000 0.503 102 E N 1.979 122.154 120.200 -0.043 0.000 2.133 102 E HA 0.482 4.830 4.350 -0.003 0.000 0.274 102 E C -2.224 174.364 176.600 -0.020 0.000 0.930 102 E CA -1.644 54.738 56.400 -0.030 0.000 0.770 102 E CB 1.462 31.157 29.700 -0.010 0.000 1.104 102 E HN 0.257 nan 8.360 nan 0.000 0.403 103 P HA -0.003 nan 4.420 nan 0.000 0.267 103 P C -0.328 176.968 177.300 -0.006 0.000 1.200 103 P CA -0.200 62.892 63.100 -0.012 0.000 0.772 103 P CB 0.518 32.213 31.700 -0.008 0.000 0.855 104 T N -0.767 113.783 114.554 -0.006 0.000 2.766 104 T HA 0.143 4.491 4.350 -0.003 0.000 0.295 104 T C 1.550 176.249 174.700 -0.002 0.000 1.024 104 T CA -0.698 61.398 62.100 -0.007 0.000 1.018 104 T CB 0.303 69.162 68.868 -0.014 0.000 1.002 104 T HN 0.111 nan 8.240 nan 0.000 0.532 105 I N 1.117 121.685 120.570 -0.004 0.000 2.208 105 I HA -0.165 4.003 4.170 -0.003 0.000 0.245 105 I C 2.982 179.098 176.117 -0.002 0.000 1.097 105 I CA 1.847 63.148 61.300 0.002 0.000 1.363 105 I CB -2.171 35.826 38.000 -0.006 0.000 1.051 105 I HN 0.904 nan 8.210 nan 0.000 0.413 106 A N 0.560 123.372 122.820 -0.012 0.000 1.908 106 A HA -0.223 4.096 4.320 -0.003 0.000 0.218 106 A C 2.234 179.812 177.584 -0.010 0.000 1.181 106 A CA 1.721 53.749 52.037 -0.016 0.000 0.627 106 A CB -0.677 18.309 19.000 -0.023 0.000 0.818 106 A HN 0.499 nan 8.150 nan 0.000 0.445 107 E N -0.185 120.012 120.200 -0.005 0.000 2.204 107 E HA -0.068 4.280 4.350 -0.003 0.000 0.194 107 E C 1.584 178.190 176.600 0.011 0.000 0.989 107 E CA 0.690 57.089 56.400 -0.001 0.000 0.824 107 E CB -0.248 29.451 29.700 -0.002 0.000 0.756 107 E HN 0.622 nan 8.360 nan 0.000 0.477 108 L N 0.412 121.649 121.223 0.023 0.000 2.551 108 L HA -0.038 4.301 4.340 -0.003 0.000 0.228 108 L C 2.271 179.157 176.870 0.026 0.000 1.153 108 L CA 0.110 54.982 54.840 0.053 0.000 0.851 108 L CB -0.326 41.788 42.059 0.093 0.000 0.959 108 L HN 0.150 nan 8.230 nan 0.000 0.451 109 A N 1.397 124.216 122.820 -0.002 0.000 2.070 109 A HA -0.216 4.103 4.320 -0.003 0.000 0.220 109 A C 2.257 179.826 177.584 -0.026 0.000 1.159 109 A CA 1.674 53.696 52.037 -0.025 0.000 0.656 109 A CB -0.305 18.679 19.000 -0.026 0.000 0.800 109 A HN 0.523 nan 8.150 nan 0.000 0.453 110 K N -0.065 120.329 120.400 -0.009 0.000 2.362 110 K HA -0.084 4.235 4.320 -0.003 0.000 0.200 110 K C -0.304 176.292 176.600 -0.007 0.000 1.046 110 K CA 1.474 57.757 56.287 -0.007 0.000 0.952 110 K CB -0.124 32.377 32.500 0.002 0.000 0.753 110 K HN 0.164 nan 8.250 nan 0.000 0.466 111 D N 1.006 121.402 120.400 -0.007 0.000 2.881 111 D HA 0.072 4.710 4.640 -0.003 0.000 0.240 111 D C 1.389 177.624 176.300 -0.108 0.000 1.249 111 D CA 0.353 54.341 54.000 -0.019 0.000 0.839 111 D CB 0.571 41.408 40.800 0.063 0.000 1.042 111 D HN 0.463 nan 8.370 nan 0.000 0.475 112 K N 0.393 120.743 120.400 -0.082 0.000 2.059 112 K HA -0.238 4.081 4.320 -0.003 0.000 0.212 112 K C 2.142 178.684 176.600 -0.096 0.000 1.050 112 K CA 1.904 58.136 56.287 -0.093 0.000 0.927 112 K CB -1.029 31.436 32.500 -0.059 0.000 0.714 112 K HN 0.252 nan 8.250 nan 0.000 0.447 113 S N 0.184 115.846 115.700 -0.064 0.000 2.356 113 S HA -0.180 4.289 4.470 -0.003 0.000 0.223 113 S C 2.168 176.736 174.600 -0.053 0.000 1.032 113 S CA 1.854 60.027 58.200 -0.045 0.000 1.005 113 S CB -0.216 62.973 63.200 -0.019 0.000 0.867 113 S HN 0.682 nan 8.310 nan 0.000 0.449 114 E N 0.188 120.351 120.200 -0.061 0.000 2.106 114 E HA -0.033 4.316 4.350 -0.003 0.000 0.192 114 E C 2.526 179.018 176.600 -0.181 0.000 0.984 114 E CA 0.804 57.175 56.400 -0.049 0.000 0.806 114 E CB 0.002 29.736 29.700 0.056 0.000 0.750 114 E HN 0.490 nan 8.360 nan 0.000 0.458 115 R N 0.304 120.589 120.500 -0.358 0.000 2.075 115 R HA -0.119 4.220 4.340 -0.003 0.000 0.232 115 R C 2.368 178.547 176.300 -0.202 0.000 1.126 115 R CA 1.230 57.074 56.100 -0.426 0.000 0.963 115 R CB -0.161 29.849 30.300 -0.484 0.000 0.858 115 R HN 0.176 nan 8.270 nan 0.000 0.435 116 Q N 0.120 119.835 119.800 -0.143 0.000 2.124 116 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 116 Q C 2.174 178.144 176.000 -0.050 0.000 0.977 116 Q CA 1.524 57.271 55.803 -0.094 0.000 0.850 116 Q CB -0.074 28.620 28.738 -0.074 0.000 0.901 116 Q HN 0.371 nan 8.270 nan 0.000 0.429 117 A N 0.842 123.647 122.820 -0.026 0.000 1.902 117 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 117 A C 2.251 179.876 177.584 0.068 0.000 1.181 117 A CA 1.596 53.646 52.037 0.023 0.000 0.623 117 A CB -0.795 18.225 19.000 0.034 0.000 0.818 117 A HN 0.409 nan 8.150 nan 0.000 0.443 118 A N -0.351 122.513 122.820 0.072 0.000 1.898 118 A HA 0.006 4.325 4.320 -0.003 0.000 0.216 118 A C 2.121 179.833 177.584 0.213 0.000 1.181 118 A CA 1.418 53.563 52.037 0.181 0.000 0.620 118 A CB -0.551 18.568 19.000 0.200 0.000 0.819 118 A HN 0.464 nan 8.150 nan 0.000 0.442 119 L N -0.948 120.283 121.223 0.013 0.000 2.217 119 L HA -0.104 4.234 4.340 -0.003 0.000 0.211 119 L C 2.835 179.664 176.870 -0.069 0.000 1.107 119 L CA 0.780 55.505 54.840 -0.192 0.000 0.783 119 L CB -0.362 41.523 42.059 -0.289 0.000 0.919 119 L HN 0.432 nan 8.230 nan 0.000 0.442 120 A N -1.048 121.788 122.820 0.027 0.000 2.167 120 A HA 0.034 4.352 4.320 -0.003 0.000 0.214 120 A C 1.393 179.068 177.584 0.152 0.000 1.151 120 A CA 0.345 52.420 52.037 0.063 0.000 0.735 120 A CB -0.155 18.866 19.000 0.035 0.000 0.802 120 A HN 0.310 nan 8.150 nan 0.000 0.467 121 S N -0.516 115.326 115.700 0.237 0.000 2.645 121 S HA 0.577 5.046 4.470 -0.003 0.000 0.266 121 S C 0.616 175.427 174.600 0.351 0.000 1.258 121 S CA -0.197 58.154 58.200 0.251 0.000 0.990 121 S CB 1.107 64.448 63.200 0.236 0.000 0.967 121 S HN 0.684 nan 8.310 nan 0.000 0.556 122 A N 2.701 125.634 122.820 0.189 0.000 2.406 122 A HA 0.428 4.747 4.320 -0.003 0.000 0.243 122 A C -2.198 175.322 177.584 -0.108 0.000 1.082 122 A CA -1.096 51.003 52.037 0.102 0.000 0.786 122 A CB -0.732 18.270 19.000 0.003 0.000 1.029 122 A HN 0.556 nan 8.150 nan 0.000 0.495 123 P HA -0.018 nan 4.420 nan 0.000 0.268 123 P C 0.379 177.404 177.300 -0.458 0.000 1.205 123 P CA 0.202 62.622 63.100 -1.134 0.000 0.771 123 P CB 0.387 31.243 31.700 -1.407 0.000 0.858 124 H N 1.757 120.613 119.070 -0.357 0.000 2.457 124 H HA -0.029 4.526 4.556 -0.002 0.000 0.294 124 H C -0.471 174.742 175.328 -0.192 0.000 1.064 124 H CA 1.225 57.142 56.048 -0.218 0.000 1.330 124 H CB 0.496 30.107 29.762 -0.252 0.000 1.395 124 H HN 0.497 nan 8.280 nan 0.000 0.541 125 D N -1.019 119.303 120.400 -0.128 0.000 2.661 125 D HA 0.239 4.878 4.640 -0.003 0.000 0.228 125 D C -1.122 175.107 176.300 -0.117 0.000 1.210 125 D CA -0.479 53.460 54.000 -0.103 0.000 0.826 125 D CB 2.336 43.153 40.800 0.028 0.000 1.542 125 D HN -0.127 nan 8.370 nan 0.000 0.447 126 T N 0.935 115.437 114.554 -0.087 0.000 2.864 126 T HA 0.592 4.941 4.350 -0.003 0.000 0.299 126 T C -0.356 174.335 174.700 -0.014 0.000 1.011 126 T CA -0.594 61.470 62.100 -0.060 0.000 0.975 126 T CB 0.718 69.545 68.868 -0.068 0.000 0.962 126 T HN 0.326 nan 8.240 nan 0.000 0.448 127 V N 0.504 120.428 119.914 0.017 0.000 3.119 127 V HA 0.679 4.798 4.120 -0.003 0.000 0.311 127 V C -0.065 176.059 176.094 0.050 0.000 1.259 127 V CA -0.786 61.533 62.300 0.032 0.000 1.067 127 V CB 1.803 33.651 31.823 0.041 0.000 1.123 127 V HN 0.464 nan 8.190 nan 0.000 0.463 128 D N -0.138 120.294 120.400 0.053 0.000 2.201 128 D HA 0.227 4.866 4.640 -0.003 0.000 0.209 128 D C 0.308 176.662 176.300 0.088 0.000 0.961 128 D CA 1.363 55.403 54.000 0.068 0.000 0.861 128 D CB 0.848 41.681 40.800 0.055 0.000 0.997 128 D HN 0.386 nan 8.370 nan 0.000 0.486 129 V N 1.065 121.024 119.914 0.075 0.000 2.808 129 V HA 0.319 4.437 4.120 -0.003 0.000 0.308 129 V C -0.432 175.704 176.094 0.069 0.000 1.099 129 V CA -0.882 61.464 62.300 0.078 0.000 0.920 129 V CB 3.041 34.895 31.823 0.052 0.000 1.014 129 V HN -0.260 nan 8.190 nan 0.000 0.425 130 V N 4.414 124.375 119.914 0.077 0.000 2.417 130 V HA 0.529 4.648 4.120 -0.003 0.000 0.291 130 V C -0.296 175.829 176.094 0.052 0.000 1.024 130 V CA -0.587 61.753 62.300 0.066 0.000 0.861 130 V CB 2.019 33.889 31.823 0.078 0.000 0.985 130 V HN 0.626 nan 8.190 nan 0.000 0.436 131 V N 5.655 125.588 119.914 0.032 0.000 2.398 131 V HA 0.424 4.542 4.120 -0.003 0.000 0.286 131 V C -0.152 175.943 176.094 0.003 0.000 1.026 131 V CA -0.573 61.738 62.300 0.018 0.000 0.868 131 V CB 1.885 33.708 31.823 0.001 0.000 0.982 131 V HN 0.604 nan 8.190 nan 0.000 0.443 132 V N 4.142 124.063 119.914 0.011 0.000 2.311 132 V HA 0.893 5.011 4.120 -0.003 0.000 0.275 132 V C 0.524 176.613 176.094 -0.007 0.000 1.022 132 V CA 0.229 62.530 62.300 0.002 0.000 0.830 132 V CB 0.563 32.395 31.823 0.015 0.000 1.012 132 V HN 1.287 nan 8.190 nan 0.000 0.452 133 G N 3.658 112.439 108.800 -0.032 0.000 3.055 133 G HA2 0.026 3.985 3.960 -0.003 0.000 0.685 133 G HA3 0.026 3.985 3.960 -0.003 0.000 0.685 133 G C -0.140 174.700 174.900 -0.100 0.000 1.212 133 G CA -0.292 44.786 45.100 -0.037 0.000 0.822 133 G HN 1.265 nan 8.290 nan 0.000 0.610 134 S N 1.131 116.761 115.700 -0.116 0.000 2.506 134 S HA 0.629 5.097 4.470 -0.003 0.000 0.245 134 S C 1.204 175.831 174.600 0.045 0.000 1.088 134 S CA 0.675 58.727 58.200 -0.247 0.000 1.099 134 S CB 0.563 63.589 63.200 -0.291 0.000 0.805 134 S HN 1.822 nan 8.310 nan 0.000 0.461 135 G N 0.956 109.811 108.800 0.091 0.000 2.531 135 G HA2 0.512 4.471 3.960 -0.003 0.000 0.253 135 G HA3 0.512 4.471 3.960 -0.003 0.000 0.253 135 G C 0.988 176.048 174.900 0.267 0.000 1.439 135 G CA -0.328 44.877 45.100 0.175 0.000 1.056 135 G HN 0.416 nan 8.290 nan 0.000 0.555 136 G N -0.369 108.559 108.800 0.213 0.000 2.422 136 G HA2 0.076 4.035 3.960 -0.003 0.000 0.218 136 G HA3 0.076 4.035 3.960 -0.003 0.000 0.218 136 G C 1.907 176.946 174.900 0.231 0.000 1.146 136 G CA 1.810 47.044 45.100 0.224 0.000 0.769 136 G HN 0.869 nan 8.290 nan 0.000 0.547 137 A N 0.741 123.673 122.820 0.186 0.000 1.898 137 A HA 0.231 4.549 4.320 -0.003 0.000 0.216 137 A C 2.672 180.349 177.584 0.156 0.000 1.181 137 A CA 1.972 54.113 52.037 0.173 0.000 0.620 137 A CB -0.903 18.184 19.000 0.144 0.000 0.819 137 A HN 0.475 nan 8.150 nan 0.000 0.442 138 G N -1.502 107.367 108.800 0.115 0.000 2.394 138 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.215 138 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.215 138 G C 1.345 176.274 174.900 0.049 0.000 1.165 138 G CA 0.895 46.019 45.100 0.040 0.000 0.784 138 G HN 0.376 nan 8.290 nan 0.000 0.535 139 F N 1.903 121.913 119.950 0.099 0.000 2.134 139 F HA -0.036 4.490 4.527 -0.002 0.000 0.299 139 F C 3.108 178.990 175.800 0.137 0.000 1.097 139 F CA 1.465 59.524 58.000 0.099 0.000 1.264 139 F CB -0.367 38.684 39.000 0.085 0.000 1.001 139 F HN 0.074 nan 8.300 nan 0.000 0.479 140 S N -0.052 115.871 115.700 0.371 0.000 2.370 140 S HA -0.238 4.230 4.470 -0.003 0.000 0.226 140 S C 2.345 177.144 174.600 0.330 0.000 1.033 140 S CA 1.193 59.652 58.200 0.432 0.000 1.011 140 S CB -0.786 62.664 63.200 0.416 0.000 0.852 140 S HN 0.384 nan 8.310 nan 0.000 0.457 141 A N 1.397 124.334 122.820 0.195 0.000 1.898 141 A HA 0.183 4.501 4.320 -0.003 0.000 0.216 141 A C 2.349 179.996 177.584 0.105 0.000 1.181 141 A CA 1.600 53.703 52.037 0.109 0.000 0.620 141 A CB -1.022 18.016 19.000 0.065 0.000 0.819 141 A HN 0.511 nan 8.150 nan 0.000 0.442 142 A N -0.099 122.790 122.820 0.115 0.000 1.933 142 A HA -0.058 4.260 4.320 -0.003 0.000 0.218 142 A C 2.107 179.770 177.584 0.132 0.000 1.175 142 A CA 1.521 53.615 52.037 0.096 0.000 0.628 142 A CB -0.554 18.488 19.000 0.070 0.000 0.814 142 A HN 0.494 nan 8.150 nan 0.000 0.444 143 I N 0.381 121.071 120.570 0.201 0.000 2.233 143 I HA -0.220 3.949 4.170 -0.003 0.000 0.243 143 I C 2.920 179.183 176.117 0.243 0.000 1.093 143 I CA 1.548 62.974 61.300 0.211 0.000 1.380 143 I CB -0.234 37.897 38.000 0.218 0.000 1.067 143 I HN 0.502 nan 8.210 nan 0.000 0.413 144 S N 1.267 117.139 115.700 0.287 0.000 2.383 144 S HA -0.098 4.370 4.470 -0.003 0.000 0.227 144 S C 2.215 176.862 174.600 0.078 0.000 1.026 144 S CA 0.801 59.106 58.200 0.175 0.000 0.981 144 S CB -0.481 62.730 63.200 0.017 0.000 0.818 144 S HN 0.372 nan 8.310 nan 0.000 0.472 145 A N 1.796 124.651 122.820 0.058 0.000 1.877 145 A HA -0.011 4.308 4.320 -0.003 0.000 0.216 145 A C 2.448 180.059 177.584 0.044 0.000 1.186 145 A CA 2.070 54.124 52.037 0.028 0.000 0.620 145 A CB -1.724 17.285 19.000 0.015 0.000 0.822 145 A HN 0.564 nan 8.150 nan 0.000 0.443 146 T N 0.394 114.985 114.554 0.062 0.000 2.720 146 T HA -0.135 4.214 4.350 -0.003 0.000 0.268 146 T C 1.327 176.061 174.700 0.056 0.000 1.037 146 T CA 1.690 63.824 62.100 0.056 0.000 1.144 146 T CB -0.448 68.456 68.868 0.061 0.000 0.864 146 T HN 0.447 nan 8.240 nan 0.000 0.444 147 D N 0.826 121.273 120.400 0.078 0.000 2.350 147 D HA 0.041 4.680 4.640 -0.003 0.000 0.216 147 D C 1.786 178.118 176.300 0.053 0.000 0.968 147 D CA 0.479 54.524 54.000 0.075 0.000 0.894 147 D CB -0.170 40.703 40.800 0.122 0.000 0.909 147 D HN 0.251 nan 8.370 nan 0.000 0.520 148 S N -1.099 114.625 115.700 0.041 0.000 2.575 148 S HA 0.302 4.771 4.470 -0.003 0.000 0.215 148 S C 1.534 176.147 174.600 0.021 0.000 0.966 148 S CA 0.438 58.652 58.200 0.023 0.000 0.911 148 S CB 0.747 63.953 63.200 0.011 0.000 0.780 148 S HN 0.415 nan 8.310 nan 0.000 0.514 149 G N 1.005 109.820 108.800 0.025 0.000 2.176 149 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.232 149 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.232 149 G C 0.103 175.017 174.900 0.022 0.000 0.986 149 G CA -0.126 44.987 45.100 0.021 0.000 0.643 149 G HN 0.790 nan 8.290 nan 0.000 0.522 150 A N -0.387 122.448 122.820 0.026 0.000 2.295 150 A HA 0.820 5.138 4.320 -0.003 0.000 0.318 150 A C 0.222 177.824 177.584 0.030 0.000 1.134 150 A CA 0.161 52.216 52.037 0.029 0.000 0.827 150 A CB 1.021 20.040 19.000 0.031 0.000 1.136 150 A HN 0.790 nan 8.150 nan 0.000 0.493 151 K N 1.222 121.640 120.400 0.030 0.000 2.227 151 K HA 0.537 4.856 4.320 -0.003 0.000 0.280 151 K C -1.141 175.481 176.600 0.036 0.000 1.041 151 K CA 0.015 56.320 56.287 0.030 0.000 0.905 151 K CB 0.786 33.301 32.500 0.024 0.000 1.068 151 K HN 0.372 nan 8.250 nan 0.000 0.470 152 V N 5.669 125.605 119.914 0.037 0.000 2.815 152 V HA 0.543 4.662 4.120 -0.003 0.000 0.314 152 V C -0.202 175.917 176.094 0.042 0.000 1.064 152 V CA -0.921 61.404 62.300 0.041 0.000 0.952 152 V CB 1.766 33.612 31.823 0.039 0.000 1.020 152 V HN 0.702 nan 8.190 nan 0.000 0.439 153 I N 3.821 124.419 120.570 0.047 0.000 2.436 153 I HA 0.425 4.594 4.170 -0.003 0.000 0.289 153 I C -1.071 175.065 176.117 0.032 0.000 1.010 153 I CA -0.613 60.717 61.300 0.050 0.000 1.098 153 I CB 1.834 39.880 38.000 0.076 0.000 1.266 153 I HN 0.389 nan 8.210 nan 0.000 0.434 154 L N 8.969 130.197 121.223 0.009 0.000 2.287 154 L HA 0.662 5.001 4.340 -0.003 0.000 0.287 154 L C -0.537 176.313 176.870 -0.033 0.000 1.022 154 L CA -0.238 54.579 54.840 -0.039 0.000 0.814 154 L CB 1.065 43.059 42.059 -0.109 0.000 1.217 154 L HN 0.499 nan 8.230 nan 0.000 0.420 155 I N 1.394 121.946 120.570 -0.030 0.000 2.603 155 I HA 0.846 5.015 4.170 -0.003 0.000 0.300 155 I C -1.022 175.077 176.117 -0.030 0.000 1.017 155 I CA -0.696 60.598 61.300 -0.010 0.000 1.098 155 I CB 2.113 40.117 38.000 0.007 0.000 1.279 155 I HN 0.662 nan 8.210 nan 0.000 0.437 156 E N 4.145 124.338 120.200 -0.011 0.000 2.263 156 E HA 0.282 4.630 4.350 -0.003 0.000 0.268 156 E C -0.078 176.531 176.600 0.015 0.000 0.884 156 E CA -0.847 55.548 56.400 -0.008 0.000 0.766 156 E CB 1.999 31.692 29.700 -0.013 0.000 1.196 156 E HN 0.753 nan 8.360 nan 0.000 0.416 157 K N 2.912 123.323 120.400 0.018 0.000 2.155 157 K HA 0.100 4.419 4.320 -0.003 0.000 0.203 157 K C 0.253 176.883 176.600 0.050 0.000 1.052 157 K CA 0.482 56.783 56.287 0.023 0.000 0.948 157 K CB 0.118 32.629 32.500 0.019 0.000 0.728 157 K HN 0.347 nan 8.250 nan 0.000 0.448 158 E N 1.448 121.690 120.200 0.069 0.000 2.369 158 E HA 0.061 4.410 4.350 -0.003 0.000 0.255 158 E C -1.778 174.867 176.600 0.076 0.000 1.172 158 E CA -2.147 54.318 56.400 0.109 0.000 0.932 158 E CB 0.511 30.282 29.700 0.118 0.000 1.040 158 E HN 0.038 nan 8.360 nan 0.000 0.454 159 P HA -0.032 nan 4.420 nan 0.000 0.236 159 P C 0.497 177.776 177.300 -0.036 0.000 1.177 159 P CA 0.678 63.806 63.100 0.047 0.000 0.773 159 P CB 0.263 32.014 31.700 0.086 0.000 0.878 160 V N -2.136 117.697 119.914 -0.135 0.000 2.914 160 V HA 0.560 4.678 4.120 -0.003 0.000 0.314 160 V C 0.358 176.371 176.094 -0.135 0.000 1.084 160 V CA -1.829 60.362 62.300 -0.182 0.000 0.963 160 V CB 1.979 33.582 31.823 -0.366 0.000 1.025 160 V HN -0.027 nan 8.190 nan 0.000 0.432 161 I N 0.838 121.351 120.570 -0.096 0.000 3.156 161 I HA 0.865 5.033 4.170 -0.003 0.000 0.306 161 I C 1.271 177.362 176.117 -0.043 0.000 1.048 161 I CA 0.327 61.634 61.300 0.011 0.000 1.207 161 I CB 0.976 39.079 38.000 0.171 0.000 1.456 161 I HN 1.361 nan 8.210 nan 0.000 0.616 162 G N 0.953 109.805 108.800 0.087 0.000 2.234 162 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.235 162 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.235 162 G C 0.957 175.876 174.900 0.031 0.000 0.997 162 G CA 0.126 45.266 45.100 0.066 0.000 0.623 162 G HN 2.126 nan 8.290 nan 0.000 0.514 163 G N 0.720 109.520 108.800 0.000 0.000 2.596 163 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.295 163 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.295 163 G C 0.811 175.719 174.900 0.013 0.000 1.240 163 G CA 0.970 46.081 45.100 0.018 0.000 0.985 163 G HN 1.053 nan 8.290 nan 0.000 0.555 164 N N 1.039 119.756 118.700 0.028 0.000 2.416 164 N HA 0.140 4.879 4.740 -0.003 0.000 0.177 164 N C 2.519 178.058 175.510 0.049 0.000 1.036 164 N CA 1.541 54.608 53.050 0.030 0.000 0.901 164 N CB -0.441 38.050 38.487 0.005 0.000 0.976 164 N HN 0.819 nan 8.380 nan 0.000 0.444 165 A N 2.219 125.076 122.820 0.062 0.000 1.940 165 A HA -0.213 4.106 4.320 -0.003 0.000 0.219 165 A C 2.044 179.673 177.584 0.075 0.000 1.176 165 A CA 1.642 53.728 52.037 0.081 0.000 0.631 165 A CB -0.448 18.614 19.000 0.103 0.000 0.814 165 A HN 0.514 nan 8.150 nan 0.000 0.446 166 K N -0.105 120.327 120.400 0.054 0.000 2.442 166 K HA 0.060 4.379 4.320 -0.003 0.000 0.198 166 K C 1.145 177.805 176.600 0.101 0.000 1.042 166 K CA 1.309 57.630 56.287 0.056 0.000 0.958 166 K CB -0.396 32.100 32.500 -0.008 0.000 0.766 166 K HN 0.465 nan 8.250 nan 0.000 0.474 167 L N 0.939 122.220 121.223 0.096 0.000 2.567 167 L HA 0.242 4.580 4.340 -0.003 0.000 0.225 167 L C 0.931 177.855 176.870 0.090 0.000 1.119 167 L CA -0.530 54.370 54.840 0.101 0.000 0.871 167 L CB -0.108 42.011 42.059 0.099 0.000 1.036 167 L HN 0.154 nan 8.230 nan 0.000 0.459 168 A N 0.236 123.114 122.820 0.097 0.000 2.498 168 A HA 0.453 4.771 4.320 -0.003 0.000 0.239 168 A C 0.927 178.569 177.584 0.095 0.000 1.068 168 A CA 0.815 52.917 52.037 0.108 0.000 0.766 168 A CB 0.544 19.610 19.000 0.110 0.000 1.003 168 A HN 0.334 nan 8.150 nan 0.000 0.497 169 A N 2.194 125.075 122.820 0.103 0.000 1.989 169 A HA 0.470 4.789 4.320 -0.003 0.000 0.201 169 A C 2.037 179.670 177.584 0.081 0.000 1.720 169 A CA 1.093 53.180 52.037 0.082 0.000 0.956 169 A CB -0.898 18.157 19.000 0.092 0.000 1.094 169 A HN 1.373 nan 8.150 nan 0.000 0.561 170 G N -0.379 108.478 108.800 0.095 0.000 2.442 170 G HA2 0.353 4.312 3.960 -0.003 0.000 0.219 170 G HA3 0.353 4.312 3.960 -0.003 0.000 0.219 170 G C 0.946 175.889 174.900 0.071 0.000 1.141 170 G CA 1.309 46.456 45.100 0.078 0.000 0.763 170 G HN 1.854 nan 8.290 nan 0.000 0.554 171 G N -1.745 107.108 108.800 0.087 0.000 2.369 171 G HA2 0.292 4.251 3.960 -0.003 0.000 0.307 171 G HA3 0.292 4.251 3.960 -0.003 0.000 0.307 171 G C -1.027 173.943 174.900 0.117 0.000 1.327 171 G CA -0.208 44.953 45.100 0.102 0.000 0.963 171 G HN 0.547 nan 8.290 nan 0.000 0.590 172 M N 1.464 121.153 119.600 0.149 0.000 2.114 172 M HA 0.446 4.925 4.480 -0.003 0.000 0.332 172 M C -0.670 175.736 176.300 0.177 0.000 1.014 172 M CA -0.921 54.465 55.300 0.142 0.000 0.956 172 M CB 0.791 33.465 32.600 0.124 0.000 1.551 172 M HN 0.513 nan 8.290 nan 0.000 0.427 173 N N 3.476 122.263 118.700 0.146 0.000 2.530 173 N HA 0.726 5.465 4.740 -0.003 0.000 0.273 173 N C -1.029 174.559 175.510 0.131 0.000 1.173 173 N CA -0.023 53.129 53.050 0.170 0.000 0.967 173 N CB 1.553 40.111 38.487 0.117 0.000 1.109 173 N HN 0.770 nan 8.380 nan 0.000 0.453 174 A N -0.033 122.889 122.820 0.170 0.000 2.597 174 A HA 0.828 5.147 4.320 -0.003 0.000 0.292 174 A C -1.693 176.014 177.584 0.205 0.000 1.057 174 A CA -0.557 51.535 52.037 0.092 0.000 0.674 174 A CB 1.072 20.003 19.000 -0.115 0.000 1.278 174 A HN 0.741 nan 8.150 nan 0.000 0.416 175 A N -0.306 122.618 122.820 0.173 0.000 2.574 175 A HA 0.572 4.890 4.320 -0.003 0.000 0.297 175 A C -1.170 176.566 177.584 0.253 0.000 1.062 175 A CA -0.481 51.698 52.037 0.236 0.000 0.686 175 A CB 0.576 19.685 19.000 0.183 0.000 1.285 175 A HN 1.754 nan 8.150 nan 0.000 0.403 176 W N 3.959 125.298 121.300 0.064 0.000 2.341 176 W HA 0.150 4.808 4.660 -0.003 0.000 0.507 176 W C 1.017 177.575 176.519 0.065 0.000 0.808 176 W CA 1.146 58.529 57.345 0.063 0.000 1.938 176 W CB -0.795 28.692 29.460 0.045 0.000 1.311 176 W HN 0.742 nan 8.180 nan 0.000 0.320 177 T N -0.617 114.070 114.554 0.221 0.000 2.849 177 T HA 0.105 4.453 4.350 -0.003 0.000 0.284 177 T C 1.100 175.757 174.700 -0.072 0.000 1.004 177 T CA -0.361 61.780 62.100 0.069 0.000 1.021 177 T CB 1.481 70.459 68.868 0.184 0.000 1.013 177 T HN 0.172 nan 8.240 nan 0.000 0.527 178 D N 0.615 120.977 120.400 -0.064 0.000 2.144 178 D HA -0.076 4.562 4.640 -0.003 0.000 0.200 178 D C 2.164 178.449 176.300 -0.025 0.000 0.978 178 D CA 1.224 55.168 54.000 -0.094 0.000 0.833 178 D CB -0.252 40.510 40.800 -0.064 0.000 0.961 178 D HN 0.597 nan 8.370 nan 0.000 0.470 179 Q N 0.619 120.460 119.800 0.067 0.000 2.061 179 Q HA -0.124 4.214 4.340 -0.003 0.000 0.204 179 Q C 2.217 178.261 176.000 0.073 0.000 0.984 179 Q CA 1.192 57.056 55.803 0.101 0.000 0.846 179 Q CB -0.246 28.626 28.738 0.224 0.000 0.902 179 Q HN 0.409 nan 8.270 nan 0.000 0.421 180 Q N 0.249 120.123 119.800 0.124 0.000 2.084 180 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 180 Q C 1.953 178.024 176.000 0.118 0.000 0.978 180 Q CA 1.239 57.120 55.803 0.131 0.000 0.844 180 Q CB -0.061 28.854 28.738 0.296 0.000 0.898 180 Q HN 0.284 nan 8.270 nan 0.000 0.426 181 K N 0.313 120.721 120.400 0.012 0.000 2.097 181 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 181 K C 2.044 178.645 176.600 0.001 0.000 1.049 181 K CA 1.152 57.418 56.287 -0.034 0.000 0.933 181 K CB -0.168 32.175 32.500 -0.261 0.000 0.717 181 K HN 0.141 nan 8.250 nan 0.000 0.442 182 A N 1.422 124.237 122.820 -0.008 0.000 2.019 182 A HA -0.130 4.189 4.320 -0.003 0.000 0.219 182 A C 1.500 179.093 177.584 0.015 0.000 1.164 182 A CA 1.347 53.384 52.037 0.000 0.000 0.644 182 A CB -0.033 18.965 19.000 -0.002 0.000 0.805 182 A HN 0.058 nan 8.150 nan 0.000 0.449 183 K N -0.601 119.814 120.400 0.025 0.000 2.410 183 K HA 0.101 4.419 4.320 -0.003 0.000 0.200 183 K C -0.077 176.548 176.600 0.042 0.000 1.023 183 K CA 0.260 56.561 56.287 0.024 0.000 1.149 183 K CB 0.286 32.791 32.500 0.008 0.000 0.859 183 K HN 0.273 nan 8.250 nan 0.000 0.514 184 K N 0.049 120.487 120.400 0.063 0.000 3.192 184 K HA -0.149 4.170 4.320 -0.003 0.000 0.278 184 K C 0.140 176.807 176.600 0.111 0.000 1.164 184 K CA 0.700 57.037 56.287 0.083 0.000 0.816 184 K CB -2.708 29.825 32.500 0.055 0.000 1.256 184 K HN 0.368 nan 8.250 nan 0.000 0.497 185 I N 0.553 121.216 120.570 0.154 0.000 2.385 185 I HA 0.298 4.466 4.170 -0.003 0.000 0.294 185 I C 0.747 177.038 176.117 0.291 0.000 0.988 185 I CA -0.402 60.997 61.300 0.165 0.000 1.265 185 I CB 2.035 40.118 38.000 0.139 0.000 1.388 185 I HN 0.050 nan 8.210 nan 0.000 0.480 186 T N 4.400 119.006 114.554 0.087 0.000 2.770 186 T HA 0.384 4.732 4.350 -0.003 0.000 0.283 186 T C -0.669 173.761 174.700 -0.451 0.000 0.988 186 T CA -0.416 61.562 62.100 -0.203 0.000 0.957 186 T CB 1.222 69.964 68.868 -0.211 0.000 0.930 186 T HN 0.528 nan 8.240 nan 0.000 0.443 187 D N 0.985 120.804 120.400 -0.967 0.000 2.812 187 D HA 0.722 5.361 4.640 -0.003 0.000 0.318 187 D C -1.151 174.793 176.300 -0.593 0.000 1.234 187 D CA -0.320 53.364 54.000 -0.525 0.000 0.989 187 D CB 2.167 42.886 40.800 -0.136 0.000 1.442 187 D HN 0.586 nan 8.370 nan 0.000 0.537 188 S N -1.286 114.293 115.700 -0.202 0.000 2.552 188 S HA 0.495 4.963 4.470 -0.003 0.000 0.272 188 S C -2.596 172.028 174.600 0.041 0.000 1.150 188 S CA -0.872 57.290 58.200 -0.064 0.000 0.849 188 S CB 1.883 65.017 63.200 -0.109 0.000 1.113 188 S HN 0.190 nan 8.310 nan 0.000 0.458 189 P HA -0.042 nan 4.420 nan 0.000 0.216 189 P C 0.961 178.322 177.300 0.102 0.000 1.150 189 P CA 1.384 64.544 63.100 0.100 0.000 0.837 189 P CB 0.030 31.783 31.700 0.089 0.000 0.786 190 E N -0.816 119.419 120.200 0.058 0.000 2.077 190 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 190 E C 1.823 178.490 176.600 0.112 0.000 0.989 190 E CA 0.840 57.275 56.400 0.059 0.000 0.800 190 E CB -1.146 28.556 29.700 0.003 0.000 0.746 190 E HN 0.121 nan 8.360 nan 0.000 0.452 191 L N 0.103 121.360 121.223 0.057 0.000 2.109 191 L HA -0.004 4.335 4.340 -0.003 0.000 0.207 191 L C 2.140 179.050 176.870 0.067 0.000 1.086 191 L CA 1.577 56.442 54.840 0.043 0.000 0.760 191 L CB -0.346 41.703 42.059 -0.016 0.000 0.910 191 L HN 0.215 nan 8.230 nan 0.000 0.437 192 M N -1.955 117.696 119.600 0.085 0.000 2.159 192 M HA -0.261 4.218 4.480 -0.003 0.000 0.263 192 M C 2.205 178.571 176.300 0.109 0.000 1.063 192 M CA 1.978 57.332 55.300 0.090 0.000 1.110 192 M CB -0.274 32.390 32.600 0.106 0.000 1.374 192 M HN 0.340 nan 8.290 nan 0.000 0.411 193 F N 1.000 120.959 119.950 0.015 0.000 2.102 193 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 193 F C 2.328 178.130 175.800 0.002 0.000 1.105 193 F CA 2.323 60.330 58.000 0.011 0.000 1.239 193 F CB -0.446 38.560 39.000 0.012 0.000 0.991 193 F HN 0.284 nan 8.300 nan 0.000 0.474 194 E N 0.051 120.348 120.200 0.161 0.000 2.058 194 E HA -0.260 4.089 4.350 -0.003 0.000 0.194 194 E C 1.796 178.362 176.600 -0.057 0.000 0.997 194 E CA 1.802 58.234 56.400 0.054 0.000 0.801 194 E CB -0.266 29.498 29.700 0.108 0.000 0.746 194 E HN 0.409 nan 8.360 nan 0.000 0.450 195 D N -0.252 120.129 120.400 -0.033 0.000 2.117 195 D HA -0.120 4.519 4.640 -0.003 0.000 0.197 195 D C 1.948 178.194 176.300 -0.090 0.000 0.987 195 D CA 1.573 55.544 54.000 -0.048 0.000 0.829 195 D CB -0.488 40.298 40.800 -0.023 0.000 0.961 195 D HN 0.199 nan 8.370 nan 0.000 0.460 196 T N 0.890 115.371 114.554 -0.122 0.000 2.777 196 T HA -0.081 4.268 4.350 -0.003 0.000 0.266 196 T C 1.948 176.525 174.700 -0.205 0.000 1.040 196 T CA 0.771 62.784 62.100 -0.145 0.000 1.141 196 T CB 0.002 68.790 68.868 -0.134 0.000 0.868 196 T HN 0.063 nan 8.240 nan 0.000 0.444 197 M N 1.285 120.691 119.600 -0.323 0.000 2.132 197 M HA -0.054 4.425 4.480 -0.003 0.000 0.263 197 M C 2.477 178.673 176.300 -0.173 0.000 1.065 197 M CA 1.313 56.434 55.300 -0.298 0.000 1.122 197 M CB -1.007 31.352 32.600 -0.402 0.000 1.365 197 M HN 0.121 nan 8.290 nan 0.000 0.411 198 K N -0.036 120.283 120.400 -0.134 0.000 2.057 198 K HA -0.022 4.296 4.320 -0.003 0.000 0.207 198 K C 2.280 178.827 176.600 -0.089 0.000 1.049 198 K CA 1.162 57.396 56.287 -0.089 0.000 0.931 198 K CB -1.695 30.767 32.500 -0.062 0.000 0.714 198 K HN 0.680 nan 8.250 nan 0.000 0.440 199 G N 0.507 109.249 108.800 -0.098 0.000 2.442 199 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.219 199 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.219 199 G C 1.479 176.311 174.900 -0.115 0.000 1.141 199 G CA 0.923 45.963 45.100 -0.100 0.000 0.763 199 G HN 0.583 nan 8.290 nan 0.000 0.554 200 G N -0.956 107.768 108.800 -0.127 0.000 3.233 200 G HA2 0.331 4.289 3.960 -0.003 0.000 0.227 200 G HA3 0.331 4.289 3.960 -0.003 0.000 0.227 200 G C 0.573 175.377 174.900 -0.160 0.000 1.175 200 G CA 0.292 45.303 45.100 -0.149 0.000 0.781 200 G HN 0.486 nan 8.290 nan 0.000 0.542 201 Q N -0.168 119.559 119.800 -0.122 0.000 2.481 201 Q HA -0.218 4.120 4.340 -0.003 0.000 0.272 201 Q C 0.360 176.308 176.000 -0.087 0.000 1.157 201 Q CA 0.477 56.222 55.803 -0.097 0.000 0.935 201 Q CB -1.605 27.074 28.738 -0.100 0.000 1.338 201 Q HN 0.592 nan 8.270 nan 0.000 0.494 202 N N -1.129 117.514 118.700 -0.095 0.000 2.714 202 N HA -0.222 4.517 4.740 -0.003 0.000 0.250 202 N C 0.216 175.685 175.510 -0.067 0.000 1.117 202 N CA 1.278 54.281 53.050 -0.078 0.000 0.719 202 N CB -0.474 37.985 38.487 -0.047 0.000 1.081 202 N HN 0.400 nan 8.380 nan 0.000 0.557 203 I N 0.143 120.657 120.570 -0.095 0.000 3.645 203 I HA 0.019 4.187 4.170 -0.003 0.000 0.300 203 I C 0.995 177.072 176.117 -0.067 0.000 1.260 203 I CA 0.344 61.598 61.300 -0.077 0.000 1.365 203 I CB -0.478 37.439 38.000 -0.138 0.000 1.077 203 I HN 0.141 nan 8.210 nan 0.000 0.439 204 N N 2.365 121.009 118.700 -0.094 0.000 2.416 204 N HA -0.071 4.668 4.740 -0.003 0.000 0.246 204 N C 0.040 175.518 175.510 -0.053 0.000 1.260 204 N CA -0.059 52.938 53.050 -0.088 0.000 0.897 204 N CB 0.721 39.131 38.487 -0.128 0.000 1.110 204 N HN 0.040 nan 8.380 nan 0.000 0.439 205 D N 1.519 121.896 120.400 -0.039 0.000 2.339 205 D HA 0.082 4.721 4.640 -0.003 0.000 0.256 205 D C -1.413 174.902 176.300 0.024 0.000 1.214 205 D CA -2.241 51.756 54.000 -0.004 0.000 0.877 205 D CB 1.030 41.826 40.800 -0.007 0.000 1.111 205 D HN 0.318 nan 8.370 nan 0.000 0.478 206 P HA -0.149 nan 4.420 nan 0.000 0.218 206 P C 1.023 178.450 177.300 0.212 0.000 1.148 206 P CA 1.036 64.239 63.100 0.173 0.000 0.822 206 P CB 0.174 31.995 31.700 0.202 0.000 0.784 207 A N 0.113 123.007 122.820 0.124 0.000 1.898 207 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 207 A C 2.411 180.070 177.584 0.125 0.000 1.181 207 A CA 1.274 53.376 52.037 0.107 0.000 0.620 207 A CB -1.511 17.532 19.000 0.071 0.000 0.819 207 A HN 0.127 nan 8.150 nan 0.000 0.442 208 L N -0.464 120.828 121.223 0.114 0.000 2.093 208 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 208 L C 2.412 179.396 176.870 0.189 0.000 1.085 208 L CA 0.867 55.806 54.840 0.165 0.000 0.755 208 L CB -0.567 41.515 42.059 0.038 0.000 0.904 208 L HN 0.233 nan 8.230 nan 0.000 0.435 209 V N -0.324 119.671 119.914 0.135 0.000 2.515 209 V HA -0.268 3.850 4.120 -0.003 0.000 0.250 209 V C 2.767 179.041 176.094 0.301 0.000 1.058 209 V CA 1.818 64.199 62.300 0.135 0.000 1.064 209 V CB -0.571 31.214 31.823 -0.064 0.000 0.675 209 V HN 0.381 nan 8.190 nan 0.000 0.461 210 K N -0.037 120.574 120.400 0.351 0.000 2.057 210 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 210 K C 2.104 178.762 176.600 0.097 0.000 1.049 210 K CA 1.728 58.147 56.287 0.221 0.000 0.931 210 K CB -0.593 31.958 32.500 0.084 0.000 0.714 210 K HN 0.429 nan 8.250 nan 0.000 0.440 211 V N 1.043 120.967 119.914 0.018 0.000 2.295 211 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 211 V C 2.476 178.431 176.094 -0.232 0.000 1.049 211 V CA 2.121 64.268 62.300 -0.255 0.000 1.024 211 V CB -0.644 30.918 31.823 -0.435 0.000 0.648 211 V HN 0.484 nan 8.190 nan 0.000 0.447 212 L N 0.982 122.192 121.223 -0.022 0.000 1.989 212 L HA -0.212 4.126 4.340 -0.003 0.000 0.211 212 L C 2.698 179.614 176.870 0.076 0.000 1.071 212 L CA 2.730 57.597 54.840 0.045 0.000 0.749 212 L CB -0.604 41.543 42.059 0.147 0.000 0.890 212 L HN 0.533 nan 8.230 nan 0.000 0.431 213 S N -1.694 114.085 115.700 0.131 0.000 2.371 213 S HA -0.149 4.319 4.470 -0.003 0.000 0.224 213 S C 2.087 176.763 174.600 0.126 0.000 1.029 213 S CA 0.931 59.219 58.200 0.146 0.000 0.978 213 S CB -1.089 62.240 63.200 0.217 0.000 0.833 213 S HN 0.654 nan 8.310 nan 0.000 0.466 214 S N 1.546 117.321 115.700 0.125 0.000 2.402 214 S HA -0.094 4.375 4.470 -0.003 0.000 0.229 214 S C 1.608 176.308 174.600 0.167 0.000 1.021 214 S CA 0.819 59.097 58.200 0.131 0.000 0.974 214 S CB -1.079 62.196 63.200 0.126 0.000 0.800 214 S HN 0.782 nan 8.310 nan 0.000 0.484 215 H N 1.234 120.277 119.070 -0.045 0.000 2.539 215 H HA 0.177 4.731 4.556 -0.002 0.000 0.269 215 H C 2.391 177.690 175.328 -0.049 0.000 0.980 215 H CA 0.494 56.496 56.048 -0.076 0.000 1.152 215 H CB 0.199 29.868 29.762 -0.156 0.000 1.407 215 H HN 0.705 nan 8.280 nan 0.000 0.564 216 S N 1.246 117.006 115.700 0.100 0.000 2.368 216 S HA -0.215 4.253 4.470 -0.003 0.000 0.225 216 S C 2.029 176.648 174.600 0.030 0.000 1.030 216 S CA 1.210 59.448 58.200 0.064 0.000 0.999 216 S CB -0.073 63.171 63.200 0.073 0.000 0.844 216 S HN 0.362 nan 8.310 nan 0.000 0.459 217 K N 1.226 121.647 120.400 0.034 0.000 2.026 217 K HA -0.193 4.126 4.320 -0.003 0.000 0.208 217 K C 1.936 178.540 176.600 0.007 0.000 1.048 217 K CA 1.849 58.144 56.287 0.013 0.000 0.929 217 K CB -0.506 32.014 32.500 0.033 0.000 0.713 217 K HN 0.340 nan 8.250 nan 0.000 0.439 218 D N -0.114 120.284 120.400 -0.002 0.000 2.178 218 D HA -0.081 4.558 4.640 -0.003 0.000 0.201 218 D C 1.615 177.939 176.300 0.039 0.000 0.980 218 D CA 1.121 55.114 54.000 -0.011 0.000 0.842 218 D CB 0.061 40.806 40.800 -0.092 0.000 0.948 218 D HN 0.154 nan 8.370 nan 0.000 0.472 219 S N -1.082 114.644 115.700 0.044 0.000 2.383 219 S HA -0.081 4.388 4.470 -0.003 0.000 0.227 219 S C 2.173 176.866 174.600 0.155 0.000 1.026 219 S CA 0.483 58.756 58.200 0.122 0.000 0.981 219 S CB -0.097 63.159 63.200 0.094 0.000 0.818 219 S HN 0.138 nan 8.310 nan 0.000 0.472 220 V N 2.574 122.522 119.914 0.056 0.000 2.295 220 V HA -0.180 3.938 4.120 -0.003 0.000 0.246 220 V C 2.077 178.205 176.094 0.058 0.000 1.049 220 V CA 1.787 64.094 62.300 0.012 0.000 1.024 220 V CB -0.656 31.090 31.823 -0.129 0.000 0.648 220 V HN 0.382 nan 8.190 nan 0.000 0.447 221 D N -1.291 119.149 120.400 0.067 0.000 2.123 221 D HA -0.231 4.407 4.640 -0.003 0.000 0.196 221 D C 1.715 178.101 176.300 0.143 0.000 0.992 221 D CA 1.443 55.490 54.000 0.080 0.000 0.833 221 D CB -0.282 40.554 40.800 0.061 0.000 0.954 221 D HN 0.627 nan 8.370 nan 0.000 0.455 222 W N 1.131 122.419 121.300 -0.019 0.000 2.355 222 W HA -0.135 4.523 4.660 -0.003 0.000 0.309 222 W C 2.126 178.639 176.519 -0.009 0.000 1.206 222 W CA 1.115 58.452 57.345 -0.013 0.000 1.284 222 W CB -0.303 29.151 29.460 -0.010 0.000 1.145 222 W HN -0.155 nan 8.180 nan 0.000 0.502 223 M N -0.228 119.417 119.600 0.075 0.000 2.159 223 M HA -0.147 4.332 4.480 -0.003 0.000 0.263 223 M C 1.822 178.071 176.300 -0.086 0.000 1.063 223 M CA 1.935 57.176 55.300 -0.098 0.000 1.110 223 M CB -1.905 30.701 32.600 0.010 0.000 1.374 223 M HN -0.070 nan 8.290 nan 0.000 0.411 224 T N 0.987 115.534 114.554 -0.011 0.000 2.777 224 T HA -0.003 4.345 4.350 -0.003 0.000 0.266 224 T C 1.882 176.563 174.700 -0.031 0.000 1.040 224 T CA 1.439 63.538 62.100 -0.001 0.000 1.141 224 T CB -0.244 68.640 68.868 0.026 0.000 0.868 224 T HN 0.477 nan 8.240 nan 0.000 0.444 225 A N 1.325 124.122 122.820 -0.038 0.000 1.972 225 A HA 0.008 4.327 4.320 -0.003 0.000 0.219 225 A C 2.193 179.711 177.584 -0.110 0.000 1.169 225 A CA 1.250 53.256 52.037 -0.052 0.000 0.635 225 A CB -0.616 18.373 19.000 -0.018 0.000 0.810 225 A HN 0.461 nan 8.150 nan 0.000 0.446 226 M N -1.809 117.673 119.600 -0.197 0.000 2.595 226 M HA 0.133 4.611 4.480 -0.003 0.000 0.248 226 M C 1.331 177.533 176.300 -0.163 0.000 1.119 226 M CA 0.961 56.120 55.300 -0.234 0.000 1.079 226 M CB 0.321 32.678 32.600 -0.406 0.000 1.472 226 M HN 0.642 nan 8.290 nan 0.000 0.501 227 G N 0.043 108.778 108.800 -0.109 0.000 2.227 227 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.168 227 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.168 227 G C 0.039 174.930 174.900 -0.016 0.000 1.006 227 G CA -0.190 44.873 45.100 -0.062 0.000 0.684 227 G HN 0.577 nan 8.290 nan 0.000 0.489 228 A N 0.112 122.922 122.820 -0.017 0.000 2.322 228 A HA 0.616 4.934 4.320 -0.003 0.000 0.269 228 A C -0.173 177.545 177.584 0.223 0.000 1.094 228 A CA 0.354 52.469 52.037 0.130 0.000 0.807 228 A CB 0.796 19.824 19.000 0.046 0.000 1.047 228 A HN 0.366 nan 8.150 nan 0.000 0.487 229 D N 1.460 122.083 120.400 0.373 0.000 2.427 229 D HA 0.434 5.073 4.640 -0.003 0.000 0.226 229 D C -0.586 175.763 176.300 0.081 0.000 1.076 229 D CA -0.045 54.019 54.000 0.105 0.000 0.849 229 D CB 0.303 41.075 40.800 -0.046 0.000 1.052 229 D HN 0.312 nan 8.370 nan 0.000 0.515 230 L N 3.685 124.971 121.223 0.105 0.000 3.168 230 L HA 0.177 4.515 4.340 -0.003 0.000 0.277 230 L C 1.608 178.575 176.870 0.162 0.000 1.308 230 L CA -0.133 54.793 54.840 0.143 0.000 0.976 230 L CB 0.557 42.712 42.059 0.159 0.000 1.383 230 L HN 0.414 nan 8.230 nan 0.000 0.572 231 T N -5.543 109.060 114.554 0.082 0.000 3.081 231 T HA 0.003 4.351 4.350 -0.003 0.000 0.255 231 T C 0.498 175.206 174.700 0.013 0.000 1.113 231 T CA -0.102 62.032 62.100 0.058 0.000 1.082 231 T CB 0.052 68.937 68.868 0.029 0.000 0.939 231 T HN 0.163 nan 8.240 nan 0.000 0.506 232 D N 1.248 121.648 120.400 -0.001 0.000 2.249 232 D HA 0.419 5.057 4.640 -0.003 0.000 0.246 232 D C -0.967 175.291 176.300 -0.071 0.000 1.114 232 D CA -0.379 53.603 54.000 -0.030 0.000 0.854 232 D CB 1.285 42.071 40.800 -0.024 0.000 1.132 232 D HN 0.057 nan 8.370 nan 0.000 0.461 233 V N 3.755 123.603 119.914 -0.110 0.000 2.376 233 V HA 0.751 4.870 4.120 -0.003 0.000 0.287 233 V C 0.864 176.898 176.094 -0.100 0.000 1.015 233 V CA -0.715 61.470 62.300 -0.191 0.000 0.834 233 V CB 1.275 32.915 31.823 -0.305 0.000 1.001 233 V HN 0.631 nan 8.190 nan 0.000 0.428 234 G N 3.220 111.980 108.800 -0.067 0.000 2.667 234 G HA2 0.726 4.685 3.960 -0.003 0.000 0.310 234 G HA3 0.726 4.685 3.960 -0.003 0.000 0.310 234 G C -0.978 173.910 174.900 -0.021 0.000 1.259 234 G CA -0.888 44.192 45.100 -0.033 0.000 1.019 234 G HN 0.577 nan 8.290 nan 0.000 0.496 235 M N 0.222 119.815 119.600 -0.011 0.000 2.363 235 M HA 0.763 5.242 4.480 -0.003 0.000 0.343 235 M C -0.548 175.750 176.300 -0.004 0.000 1.165 235 M CA -0.286 55.011 55.300 -0.005 0.000 1.046 235 M CB 1.364 33.963 32.600 -0.003 0.000 1.648 235 M HN 0.421 nan 8.290 nan 0.000 0.452 236 M N 2.200 121.797 119.600 -0.006 0.000 2.593 236 M HA 0.544 5.022 4.480 -0.003 0.000 0.290 236 M C 0.071 176.355 176.300 -0.027 0.000 1.244 236 M CA -1.057 54.233 55.300 -0.016 0.000 0.857 236 M CB 2.282 34.874 32.600 -0.014 0.000 1.738 236 M HN 0.902 nan 8.290 nan 0.000 0.461 237 G N -0.181 108.595 108.800 -0.040 0.000 2.484 237 G HA2 0.377 4.336 3.960 -0.003 0.000 0.235 237 G HA3 0.377 4.336 3.960 -0.003 0.000 0.235 237 G C 0.857 175.726 174.900 -0.051 0.000 1.282 237 G CA 0.652 45.726 45.100 -0.043 0.000 0.857 237 G HN 1.138 nan 8.290 nan 0.000 0.571 238 G N 0.019 108.794 108.800 -0.041 0.000 2.195 238 G HA2 0.148 4.107 3.960 -0.003 0.000 0.246 238 G HA3 0.148 4.107 3.960 -0.003 0.000 0.246 238 G C 0.603 175.483 174.900 -0.034 0.000 0.984 238 G CA 0.622 45.695 45.100 -0.045 0.000 0.633 238 G HN 1.990 nan 8.290 nan 0.000 0.525 239 A N 0.364 123.170 122.820 -0.023 0.000 2.301 239 A HA 0.799 5.118 4.320 -0.003 0.000 0.298 239 A C 1.325 178.903 177.584 -0.010 0.000 1.185 239 A CA 0.987 53.017 52.037 -0.012 0.000 0.830 239 A CB 1.006 20.005 19.000 -0.002 0.000 1.112 239 A HN 0.754 nan 8.150 nan 0.000 0.508 240 S N 0.168 115.862 115.700 -0.010 0.000 2.453 240 S HA 0.103 4.572 4.470 -0.003 0.000 0.231 240 S C 0.828 175.419 174.600 -0.015 0.000 1.005 240 S CA 1.183 59.375 58.200 -0.014 0.000 0.949 240 S CB -0.615 62.574 63.200 -0.019 0.000 0.774 240 S HN 1.267 nan 8.310 nan 0.000 0.510 241 V N -1.440 118.468 119.914 -0.011 0.000 3.206 241 V HA 0.580 4.698 4.120 -0.003 0.000 0.305 241 V C -1.467 174.628 176.094 0.002 0.000 1.257 241 V CA -1.685 60.610 62.300 -0.008 0.000 1.057 241 V CB 1.150 32.962 31.823 -0.018 0.000 1.075 241 V HN -0.159 nan 8.190 nan 0.000 0.443 242 N N 2.176 120.878 118.700 0.002 0.000 2.468 242 N HA 0.433 5.172 4.740 -0.003 0.000 0.265 242 N C 0.623 176.132 175.510 -0.001 0.000 1.199 242 N CA 0.264 53.310 53.050 -0.005 0.000 0.928 242 N CB 0.373 38.849 38.487 -0.019 0.000 1.059 242 N HN 0.866 nan 8.380 nan 0.000 0.467 243 R N 0.484 120.991 120.500 0.010 0.000 2.504 243 R HA 0.384 4.722 4.340 -0.003 0.000 0.396 243 R C -0.722 175.646 176.300 0.114 0.000 0.896 243 R CA -0.471 55.666 56.100 0.062 0.000 1.152 243 R CB 0.040 30.421 30.300 0.136 0.000 1.681 243 R HN 0.302 nan 8.270 nan 0.000 0.537 244 A N 2.291 125.134 122.820 0.038 0.000 2.391 244 A HA 0.323 4.642 4.320 -0.003 0.000 0.316 244 A C -0.727 176.893 177.584 0.059 0.000 1.381 244 A CA -0.488 51.604 52.037 0.092 0.000 0.998 244 A CB -0.226 18.806 19.000 0.053 0.000 1.147 244 A HN 0.389 nan 8.150 nan 0.000 0.545 245 H N 2.956 122.059 119.070 0.056 0.000 2.582 245 H HA 0.536 5.091 4.556 -0.003 0.000 0.345 245 H C 0.396 175.755 175.328 0.053 0.000 1.104 245 H CA 0.035 56.116 56.048 0.055 0.000 1.390 245 H CB 1.041 30.843 29.762 0.066 0.000 1.461 245 H HN 0.854 nan 8.280 nan 0.000 0.551 246 R N 1.527 122.107 120.500 0.133 0.000 2.741 246 R HA 0.369 4.707 4.340 -0.003 0.000 0.274 246 R C -3.635 172.682 176.300 0.029 0.000 1.029 246 R CA -2.130 54.020 56.100 0.082 0.000 0.880 246 R CB 0.394 30.726 30.300 0.053 0.000 1.264 246 R HN 0.257 nan 8.270 nan 0.000 0.465 247 P HA 0.059 nan 4.420 nan 0.000 0.270 247 P C -0.465 176.792 177.300 -0.073 0.000 1.223 247 P CA 0.130 63.163 63.100 -0.111 0.000 0.785 247 P CB 0.303 31.850 31.700 -0.256 0.000 0.923 248 T N 1.996 116.507 114.554 -0.072 0.000 2.819 248 T HA 0.212 4.560 4.350 -0.003 0.000 0.282 248 T C 1.441 176.112 174.700 -0.048 0.000 1.013 248 T CA 1.778 63.849 62.100 -0.048 0.000 1.159 248 T CB -0.854 67.987 68.868 -0.044 0.000 1.007 248 T HN 0.859 nan 8.240 nan 0.000 0.514 249 G N 2.415 111.193 108.800 -0.036 0.000 2.175 249 G HA2 0.015 3.973 3.960 -0.003 0.000 0.244 249 G HA3 0.015 3.973 3.960 -0.003 0.000 0.244 249 G C 0.841 175.718 174.900 -0.038 0.000 0.982 249 G CA 0.189 45.268 45.100 -0.035 0.000 0.641 249 G HN 2.040 nan 8.290 nan 0.000 0.527 250 G N -0.856 107.921 108.800 -0.038 0.000 2.204 250 G HA2 0.302 4.260 3.960 -0.003 0.000 0.244 250 G HA3 0.302 4.260 3.960 -0.003 0.000 0.244 250 G C 0.647 175.522 174.900 -0.041 0.000 1.062 250 G CA 0.947 46.025 45.100 -0.036 0.000 0.798 250 G HN 2.231 nan 8.290 nan 0.000 0.496 251 A N -0.312 122.480 122.820 -0.048 0.000 2.272 251 A HA 0.850 5.168 4.320 -0.003 0.000 0.275 251 A C 1.305 178.873 177.584 -0.026 0.000 1.096 251 A CA 0.488 52.495 52.037 -0.050 0.000 0.822 251 A CB 0.401 19.363 19.000 -0.064 0.000 1.088 251 A HN 1.895 nan 8.150 nan 0.000 0.495 252 G N -0.975 107.815 108.800 -0.016 0.000 2.380 252 G HA2 0.344 4.303 3.960 -0.003 0.000 0.242 252 G HA3 0.344 4.303 3.960 -0.003 0.000 0.242 252 G C 0.750 175.685 174.900 0.058 0.000 1.298 252 G CA 0.264 45.375 45.100 0.019 0.000 0.878 252 G HN 1.073 nan 8.290 nan 0.000 0.542 253 V N 3.166 123.129 119.914 0.081 0.000 2.548 253 V HA 0.017 4.135 4.120 -0.003 0.000 0.249 253 V C 2.462 178.639 176.094 0.138 0.000 1.055 253 V CA 2.724 65.096 62.300 0.121 0.000 1.065 253 V CB -0.564 31.330 31.823 0.118 0.000 0.681 253 V HN 0.797 nan 8.190 nan 0.000 0.462 254 G N -0.580 108.287 108.800 0.112 0.000 2.424 254 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.214 254 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.214 254 G C 1.791 176.747 174.900 0.094 0.000 1.202 254 G CA 0.881 46.041 45.100 0.101 0.000 0.793 254 G HN 0.658 nan 8.290 nan 0.000 0.534 255 A N 0.428 123.314 122.820 0.109 0.000 1.908 255 A HA -0.162 4.157 4.320 -0.003 0.000 0.218 255 A C 2.117 179.758 177.584 0.095 0.000 1.181 255 A CA 2.315 54.417 52.037 0.108 0.000 0.627 255 A CB -0.859 18.230 19.000 0.148 0.000 0.818 255 A HN 0.584 nan 8.150 nan 0.000 0.445 256 H N -0.397 118.690 119.070 0.028 0.000 2.293 256 H HA -0.086 4.468 4.556 -0.003 0.000 0.300 256 H C 1.884 177.210 175.328 -0.003 0.000 1.082 256 H CA 2.170 58.226 56.048 0.013 0.000 1.308 256 H CB -0.380 29.392 29.762 0.017 0.000 1.375 256 H HN 0.100 nan 8.280 nan 0.000 0.495 257 V N -0.163 119.702 119.914 -0.081 0.000 2.332 257 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 257 V C 2.620 178.628 176.094 -0.143 0.000 1.055 257 V CA 1.640 63.862 62.300 -0.130 0.000 1.038 257 V CB -0.549 31.279 31.823 0.009 0.000 0.651 257 V HN 0.361 nan 8.190 nan 0.000 0.450 258 V N -0.445 119.418 119.914 -0.085 0.000 2.427 258 V HA -0.289 3.829 4.120 -0.003 0.000 0.248 258 V C 2.404 178.374 176.094 -0.208 0.000 1.051 258 V CA 2.135 64.356 62.300 -0.131 0.000 1.048 258 V CB -0.651 31.141 31.823 -0.051 0.000 0.666 258 V HN 0.567 nan 8.190 nan 0.000 0.456 259 Q N 0.169 119.877 119.800 -0.152 0.000 2.119 259 Q HA -0.142 4.197 4.340 -0.003 0.000 0.201 259 Q C 2.057 177.964 176.000 -0.155 0.000 0.972 259 Q CA 1.968 57.699 55.803 -0.121 0.000 0.847 259 Q CB -0.425 28.273 28.738 -0.068 0.000 0.903 259 Q HN 0.456 nan 8.270 nan 0.000 0.433 260 V N 0.364 120.122 119.914 -0.260 0.000 2.343 260 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 260 V C 2.265 178.203 176.094 -0.261 0.000 1.051 260 V CA 1.733 63.873 62.300 -0.267 0.000 1.036 260 V CB -0.577 31.037 31.823 -0.348 0.000 0.654 260 V HN 0.379 nan 8.190 nan 0.000 0.451 261 L N -1.305 119.737 121.223 -0.303 0.000 2.046 261 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 261 L C 2.498 179.076 176.870 -0.487 0.000 1.077 261 L CA 2.088 56.711 54.840 -0.361 0.000 0.747 261 L CB -0.730 41.121 42.059 -0.347 0.000 0.896 261 L HN 0.408 nan 8.230 nan 0.000 0.432 262 Y N 1.139 120.994 120.300 -0.743 0.000 2.181 262 Y HA -0.302 4.246 4.550 -0.003 0.000 0.288 262 Y C 2.275 178.037 175.900 -0.229 0.000 1.146 262 Y CA 1.847 59.600 58.100 -0.578 0.000 1.164 262 Y CB -0.213 37.988 38.460 -0.431 0.000 0.982 262 Y HN 0.216 nan 8.280 nan 0.000 0.515 263 D N -0.269 120.021 120.400 -0.184 0.000 2.178 263 D HA -0.182 4.456 4.640 -0.003 0.000 0.202 263 D C 1.739 177.917 176.300 -0.203 0.000 0.974 263 D CA 1.183 55.071 54.000 -0.186 0.000 0.841 263 D CB -0.359 40.392 40.800 -0.081 0.000 0.953 263 D HN 0.500 nan 8.370 nan 0.000 0.478 264 N N 0.384 118.966 118.700 -0.196 0.000 2.216 264 N HA -0.062 4.677 4.740 -0.003 0.000 0.183 264 N C 1.726 177.162 175.510 -0.123 0.000 1.017 264 N CA 0.872 53.826 53.050 -0.160 0.000 0.861 264 N CB 0.140 38.513 38.487 -0.191 0.000 0.986 264 N HN 0.081 nan 8.380 nan 0.000 0.428 265 A N 0.869 123.618 122.820 -0.119 0.000 1.930 265 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 265 A C 2.454 179.977 177.584 -0.101 0.000 1.175 265 A CA 0.902 52.922 52.037 -0.029 0.000 0.627 265 A CB -0.556 18.538 19.000 0.156 0.000 0.815 265 A HN 0.077 nan 8.150 nan 0.000 0.443 266 V N 0.162 119.932 119.914 -0.239 0.000 2.515 266 V HA -0.221 3.898 4.120 -0.003 0.000 0.250 266 V C 2.462 178.480 176.094 -0.127 0.000 1.058 266 V CA 2.239 64.402 62.300 -0.228 0.000 1.064 266 V CB -0.583 31.018 31.823 -0.369 0.000 0.675 266 V HN 0.675 nan 8.190 nan 0.000 0.461 267 K N 0.172 120.502 120.400 -0.117 0.000 2.211 267 K HA -0.100 4.219 4.320 -0.003 0.000 0.203 267 K C 2.041 178.611 176.600 -0.049 0.000 1.050 267 K CA 1.139 57.381 56.287 -0.074 0.000 0.945 267 K CB -0.004 32.450 32.500 -0.075 0.000 0.732 267 K HN 0.362 nan 8.250 nan 0.000 0.451 268 R N 0.127 120.601 120.500 -0.044 0.000 2.317 268 R HA 0.139 4.478 4.340 -0.003 0.000 0.208 268 R C -0.335 175.959 176.300 -0.011 0.000 0.914 268 R CA 0.311 56.400 56.100 -0.018 0.000 1.060 268 R CB -0.048 30.250 30.300 -0.004 0.000 1.015 268 R HN 0.323 nan 8.270 nan 0.000 0.498 269 N N 0.759 119.446 118.700 -0.021 0.000 2.735 269 N HA -0.181 4.557 4.740 -0.003 0.000 0.248 269 N C -0.837 174.676 175.510 0.003 0.000 1.083 269 N CA 0.184 53.227 53.050 -0.011 0.000 0.703 269 N CB -1.044 37.441 38.487 -0.005 0.000 1.005 269 N HN 0.254 nan 8.380 nan 0.000 0.550 270 I N 0.413 120.988 120.570 0.008 0.000 2.556 270 I HA -0.012 4.156 4.170 -0.003 0.000 0.284 270 I C 0.831 176.966 176.117 0.031 0.000 1.114 270 I CA -0.015 61.302 61.300 0.027 0.000 1.418 270 I CB 0.389 38.417 38.000 0.047 0.000 1.394 270 I HN 0.137 nan 8.210 nan 0.000 0.552 271 D N 7.431 127.852 120.400 0.035 0.000 2.348 271 D HA 0.141 4.779 4.640 -0.003 0.000 0.259 271 D C -0.937 175.390 176.300 0.046 0.000 1.296 271 D CA -0.202 53.823 54.000 0.042 0.000 0.931 271 D CB 0.521 41.349 40.800 0.046 0.000 1.067 271 D HN 0.168 nan 8.370 nan 0.000 0.503 272 L N 4.708 125.964 121.223 0.055 0.000 2.305 272 L HA 0.480 4.818 4.340 -0.003 0.000 0.284 272 L C -0.806 176.108 176.870 0.072 0.000 1.013 272 L CA -0.480 54.392 54.840 0.054 0.000 0.819 272 L CB 1.220 43.333 42.059 0.091 0.000 1.227 272 L HN 0.203 nan 8.230 nan 0.000 0.417 273 R N 6.194 126.733 120.500 0.064 0.000 2.360 273 R HA 0.573 4.912 4.340 -0.003 0.000 0.318 273 R C -0.756 175.590 176.300 0.076 0.000 0.950 273 R CA -0.879 55.272 56.100 0.083 0.000 0.837 273 R CB 1.525 31.889 30.300 0.105 0.000 1.165 273 R HN 0.532 nan 8.270 nan 0.000 0.458 274 M N 1.541 121.196 119.600 0.091 0.000 2.267 274 M HA 0.184 4.662 4.480 -0.003 0.000 0.303 274 M C 0.655 177.018 176.300 0.105 0.000 1.164 274 M CA -0.444 54.909 55.300 0.088 0.000 1.060 274 M CB 0.227 32.884 32.600 0.094 0.000 1.455 274 M HN 0.576 nan 8.290 nan 0.000 0.483 275 N N 0.126 118.882 118.700 0.093 0.000 2.716 275 N HA -0.143 4.596 4.740 -0.003 0.000 0.250 275 N C -0.983 174.551 175.510 0.039 0.000 1.033 275 N CA 0.709 53.806 53.050 0.078 0.000 0.727 275 N CB -1.483 37.095 38.487 0.151 0.000 0.950 275 N HN 0.660 nan 8.380 nan 0.000 0.541 276 T N 0.577 115.146 114.554 0.026 0.000 2.985 276 T HA 0.275 4.623 4.350 -0.003 0.000 0.315 276 T C 0.215 174.896 174.700 -0.031 0.000 1.001 276 T CA -0.620 61.478 62.100 -0.003 0.000 1.016 276 T CB 2.010 70.902 68.868 0.039 0.000 0.993 276 T HN 0.197 nan 8.240 nan 0.000 0.454 277 R N 2.038 122.500 120.500 -0.063 0.000 2.346 277 R HA 0.622 4.960 4.340 -0.003 0.000 0.311 277 R C 0.467 176.736 176.300 -0.052 0.000 0.983 277 R CA -0.486 55.585 56.100 -0.048 0.000 0.880 277 R CB 0.793 31.062 30.300 -0.052 0.000 1.100 277 R HN 0.736 nan 8.270 nan 0.000 0.453 278 G N 4.309 113.093 108.800 -0.027 0.000 2.380 278 G HA2 0.218 4.176 3.960 -0.003 0.000 0.262 278 G HA3 0.218 4.176 3.960 -0.003 0.000 0.262 278 G C 0.558 175.458 174.900 0.000 0.000 1.243 278 G CA -0.499 44.592 45.100 -0.015 0.000 0.865 278 G HN 0.566 nan 8.290 nan 0.000 0.513 279 I N 0.680 121.259 120.570 0.015 0.000 3.443 279 I HA 0.253 4.421 4.170 -0.003 0.000 0.277 279 I C 0.827 176.958 176.117 0.024 0.000 1.169 279 I CA 0.788 62.110 61.300 0.036 0.000 1.419 279 I CB -0.129 37.930 38.000 0.099 0.000 1.331 279 I HN 0.506 nan 8.210 nan 0.000 0.458 280 E N 1.139 121.352 120.200 0.020 0.000 2.291 280 E HA 0.362 4.710 4.350 -0.003 0.000 0.276 280 E C -1.453 175.151 176.600 0.007 0.000 0.896 280 E CA -0.252 56.149 56.400 0.002 0.000 0.774 280 E CB 3.009 32.699 29.700 -0.017 0.000 1.227 280 E HN -0.192 nan 8.360 nan 0.000 0.413 281 V N 5.278 125.193 119.914 0.002 0.000 2.555 281 V HA 0.188 4.307 4.120 -0.003 0.000 0.286 281 V C 0.289 176.380 176.094 -0.005 0.000 1.044 281 V CA -0.015 62.292 62.300 0.011 0.000 1.026 281 V CB 0.658 32.485 31.823 0.006 0.000 0.981 281 V HN 0.569 nan 8.190 nan 0.000 0.480 282 L N 5.968 127.193 121.223 0.003 0.000 2.309 282 L HA 0.614 4.953 4.340 -0.003 0.000 0.282 282 L C 0.033 176.897 176.870 -0.010 0.000 1.036 282 L CA -0.518 54.302 54.840 -0.034 0.000 0.806 282 L CB 1.190 43.202 42.059 -0.078 0.000 1.220 282 L HN 0.558 nan 8.230 nan 0.000 0.429 283 K N 1.054 121.437 120.400 -0.029 0.000 2.385 283 K HA 0.392 4.711 4.320 -0.003 0.000 0.248 283 K C -1.162 175.430 176.600 -0.013 0.000 0.955 283 K CA -0.960 55.322 56.287 -0.008 0.000 0.816 283 K CB 2.306 34.799 32.500 -0.012 0.000 1.250 283 K HN 0.611 nan 8.250 nan 0.000 0.434 284 D N -0.435 119.970 120.400 0.010 0.000 2.469 284 D HA -0.053 4.585 4.640 -0.003 0.000 0.278 284 D C 0.592 176.892 176.300 0.001 0.000 1.231 284 D CA -0.266 53.739 54.000 0.007 0.000 1.075 284 D CB 0.247 41.065 40.800 0.030 0.000 1.121 284 D HN 0.604 nan 8.370 nan 0.000 0.571 285 D N -1.240 119.162 120.400 0.003 0.000 2.378 285 D HA -0.121 4.517 4.640 -0.003 0.000 0.227 285 D C 0.664 176.966 176.300 0.004 0.000 1.012 285 D CA 0.447 54.447 54.000 -0.001 0.000 0.905 285 D CB -0.035 40.765 40.800 -0.001 0.000 0.895 285 D HN 0.331 nan 8.370 nan 0.000 0.532 286 K N -0.318 120.089 120.400 0.011 0.000 2.373 286 K HA 0.244 4.563 4.320 -0.003 0.000 0.202 286 K C 0.875 177.483 176.600 0.014 0.000 1.025 286 K CA 0.296 56.591 56.287 0.014 0.000 1.115 286 K CB 1.020 33.534 32.500 0.023 0.000 0.858 286 K HN 0.174 nan 8.250 nan 0.000 0.525 287 G N 2.470 111.275 108.800 0.009 0.000 2.147 287 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.244 287 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.244 287 G C 0.177 175.084 174.900 0.011 0.000 1.005 287 G CA 0.742 45.844 45.100 0.003 0.000 0.713 287 G HN 0.404 nan 8.290 nan 0.000 0.515 288 T N -2.440 112.134 114.554 0.033 0.000 2.943 288 T HA 0.692 5.040 4.350 -0.003 0.000 0.284 288 T C 0.529 175.266 174.700 0.061 0.000 1.015 288 T CA -0.249 61.886 62.100 0.058 0.000 1.042 288 T CB 2.291 71.232 68.868 0.121 0.000 1.055 288 T HN 0.838 nan 8.240 nan 0.000 0.500 289 V N 3.537 123.491 119.914 0.067 0.000 2.673 289 V HA 0.178 4.296 4.120 -0.003 0.000 0.303 289 V C 1.454 177.619 176.094 0.118 0.000 1.046 289 V CA 0.542 62.888 62.300 0.077 0.000 1.126 289 V CB 0.470 32.335 31.823 0.070 0.000 0.934 289 V HN 1.103 nan 8.190 nan 0.000 0.487 290 K N 2.963 123.429 120.400 0.111 0.000 2.440 290 K HA 0.567 4.886 4.320 -0.003 0.000 0.207 290 K C 0.515 177.245 176.600 0.217 0.000 1.112 290 K CA 0.427 56.803 56.287 0.148 0.000 1.036 290 K CB 1.222 33.792 32.500 0.117 0.000 0.935 290 K HN 0.888 nan 8.250 nan 0.000 0.564 291 G N 1.081 109.999 108.800 0.196 0.000 2.333 291 G HA2 0.282 4.240 3.960 -0.003 0.000 0.288 291 G HA3 0.282 4.240 3.960 -0.003 0.000 0.288 291 G C -2.225 172.797 174.900 0.203 0.000 1.286 291 G CA -0.678 44.584 45.100 0.270 0.000 0.865 291 G HN 0.126 nan 8.290 nan 0.000 0.506 292 I N -0.200 120.517 120.570 0.245 0.000 2.644 292 I HA 0.587 4.756 4.170 -0.003 0.000 0.291 292 I C -1.397 174.829 176.117 0.181 0.000 1.180 292 I CA -1.018 60.376 61.300 0.156 0.000 1.040 292 I CB 1.804 39.865 38.000 0.101 0.000 1.255 292 I HN 0.707 nan 8.210 nan 0.000 0.422 293 L N 9.151 130.444 121.223 0.116 0.000 2.319 293 L HA 0.574 4.912 4.340 -0.003 0.000 0.280 293 L C -0.613 176.280 176.870 0.038 0.000 1.099 293 L CA 0.179 55.085 54.840 0.110 0.000 0.828 293 L CB 1.236 43.334 42.059 0.064 0.000 1.150 293 L HN 0.421 nan 8.230 nan 0.000 0.442 294 V N 2.365 122.235 119.914 -0.073 0.000 3.046 294 V HA 0.671 4.789 4.120 -0.003 0.000 0.316 294 V C -0.738 175.234 176.094 -0.203 0.000 1.104 294 V CA -1.029 61.160 62.300 -0.185 0.000 1.006 294 V CB 1.820 33.423 31.823 -0.367 0.000 1.058 294 V HN 0.843 nan 8.190 nan 0.000 0.440 295 K N 1.540 121.796 120.400 -0.240 0.000 2.535 295 K HA 0.636 4.955 4.320 -0.003 0.000 0.253 295 K C -0.055 176.389 176.600 -0.259 0.000 0.953 295 K CA -0.239 55.816 56.287 -0.387 0.000 0.863 295 K CB 1.189 33.363 32.500 -0.543 0.000 1.111 295 K HN 1.246 nan 8.250 nan 0.000 0.431 296 G N 3.379 112.078 108.800 -0.168 0.000 2.390 296 G HA2 0.106 4.064 3.960 -0.003 0.000 0.270 296 G HA3 0.106 4.064 3.960 -0.003 0.000 0.270 296 G C 0.690 175.519 174.900 -0.118 0.000 1.211 296 G CA -0.583 44.493 45.100 -0.040 0.000 0.842 296 G HN 0.871 nan 8.290 nan 0.000 0.519 297 M N 2.435 121.934 119.600 -0.168 0.000 2.108 297 M HA -0.092 4.386 4.480 -0.003 0.000 0.261 297 M C 1.315 177.338 176.300 -0.462 0.000 1.066 297 M CA 1.756 56.827 55.300 -0.382 0.000 1.107 297 M CB -0.040 32.209 32.600 -0.585 0.000 1.356 297 M HN 0.708 nan 8.290 nan 0.000 0.406 298 Y N -0.735 119.574 120.300 0.015 0.000 2.524 298 Y HA 0.149 4.698 4.550 -0.002 0.000 0.270 298 Y C 1.756 177.671 175.900 0.024 0.000 1.094 298 Y CA 0.126 58.242 58.100 0.027 0.000 1.276 298 Y CB 0.349 38.836 38.460 0.045 0.000 1.130 298 Y HN 0.092 nan 8.280 nan 0.000 0.536 299 K N -0.085 120.400 120.400 0.143 0.000 2.373 299 K HA 0.424 4.742 4.320 -0.003 0.000 0.200 299 K C 0.918 177.567 176.600 0.080 0.000 1.054 299 K CA 0.796 57.143 56.287 0.100 0.000 1.065 299 K CB 0.967 33.511 32.500 0.072 0.000 0.886 299 K HN 0.325 nan 8.250 nan 0.000 0.546 300 G N 1.362 110.181 108.800 0.033 0.000 2.587 300 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.212 300 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.212 300 G C -1.073 173.826 174.900 -0.001 0.000 1.327 300 G CA -0.848 44.244 45.100 -0.012 0.000 0.898 300 G HN 0.112 nan 8.290 nan 0.000 0.551 301 Y N 0.803 121.149 120.300 0.077 0.000 2.425 301 Y HA 0.530 5.078 4.550 -0.003 0.000 0.331 301 Y C 0.963 176.969 175.900 0.177 0.000 1.157 301 Y CA 1.246 59.382 58.100 0.061 0.000 1.372 301 Y CB 0.705 39.193 38.460 0.046 0.000 1.253 301 Y HN 0.799 nan 8.280 nan 0.000 0.536 302 Y N 1.022 121.462 120.300 0.233 0.000 2.670 302 Y HA 0.622 5.170 4.550 -0.002 0.000 0.334 302 Y C -1.655 174.428 175.900 0.306 0.000 1.185 302 Y CA -2.421 55.805 58.100 0.210 0.000 1.053 302 Y CB 1.004 39.489 38.460 0.042 0.000 1.298 302 Y HN 0.581 nan 8.280 nan 0.000 0.459 303 W N 1.076 122.537 121.300 0.269 0.000 2.799 303 W HA 0.840 5.499 4.660 -0.002 0.000 0.349 303 W C -2.333 174.338 176.519 0.254 0.000 1.100 303 W CA -1.651 55.783 57.345 0.149 0.000 1.174 303 W CB 0.933 30.451 29.460 0.097 0.000 1.427 303 W HN 0.536 nan 8.180 nan 0.000 0.547 304 V N 2.747 122.827 119.914 0.276 0.000 2.495 304 V HA 0.269 4.387 4.120 -0.003 0.000 0.298 304 V C 0.059 176.229 176.094 0.127 0.000 1.031 304 V CA -1.015 61.344 62.300 0.098 0.000 0.871 304 V CB 1.464 33.385 31.823 0.163 0.000 0.988 304 V HN 0.532 nan 8.190 nan 0.000 0.432 305 K N 3.687 124.039 120.400 -0.081 0.000 2.234 305 K HA 0.769 5.087 4.320 -0.003 0.000 0.282 305 K C -0.479 176.188 176.600 0.111 0.000 1.039 305 K CA -0.056 56.286 56.287 0.091 0.000 0.928 305 K CB 1.101 33.567 32.500 -0.056 0.000 1.039 305 K HN 0.921 nan 8.250 nan 0.000 0.470 306 A N 3.417 126.336 122.820 0.165 0.000 2.608 306 A HA 0.248 4.567 4.320 -0.003 0.000 0.292 306 A C -0.604 177.076 177.584 0.161 0.000 1.066 306 A CA -0.779 51.340 52.037 0.137 0.000 0.676 306 A CB 1.247 20.326 19.000 0.131 0.000 1.277 306 A HN 0.821 nan 8.150 nan 0.000 0.413 307 D N 0.312 120.810 120.400 0.163 0.000 2.234 307 D HA 0.304 4.942 4.640 -0.003 0.000 0.205 307 D C 0.794 177.275 176.300 0.301 0.000 0.962 307 D CA 1.960 56.097 54.000 0.228 0.000 0.855 307 D CB 0.391 41.322 40.800 0.217 0.000 0.951 307 D HN 0.857 nan 8.370 nan 0.000 0.500 308 A N 0.020 122.981 122.820 0.235 0.000 2.515 308 A HA 0.583 4.901 4.320 -0.003 0.000 0.298 308 A C -1.161 176.522 177.584 0.165 0.000 1.059 308 A CA -0.542 51.626 52.037 0.219 0.000 0.698 308 A CB 2.072 21.233 19.000 0.269 0.000 1.289 308 A HN -0.103 nan 8.150 nan 0.000 0.404 309 V N 2.316 122.328 119.914 0.162 0.000 2.588 309 V HA 0.464 4.583 4.120 -0.003 0.000 0.304 309 V C -0.683 175.506 176.094 0.158 0.000 1.042 309 V CA -0.211 62.165 62.300 0.127 0.000 0.877 309 V CB 1.606 33.483 31.823 0.091 0.000 0.996 309 V HN 0.713 nan 8.190 nan 0.000 0.425 310 I N 5.725 126.368 120.570 0.121 0.000 2.354 310 I HA 0.398 4.567 4.170 -0.003 0.000 0.286 310 I C -0.511 175.657 176.117 0.085 0.000 1.007 310 I CA -0.406 60.971 61.300 0.128 0.000 1.167 310 I CB 1.438 39.483 38.000 0.077 0.000 1.320 310 I HN 0.340 nan 8.210 nan 0.000 0.458 311 L N 6.445 127.718 121.223 0.082 0.000 2.278 311 L HA 0.489 4.828 4.340 -0.003 0.000 0.287 311 L C 0.635 177.538 176.870 0.054 0.000 1.072 311 L CA -0.125 54.747 54.840 0.053 0.000 0.819 311 L CB 1.068 43.150 42.059 0.038 0.000 1.176 311 L HN 0.735 nan 8.230 nan 0.000 0.435 312 A N 1.261 124.108 122.820 0.045 0.000 3.129 312 A HA 0.270 4.588 4.320 -0.003 0.000 0.282 312 A C 0.886 178.494 177.584 0.040 0.000 0.948 312 A CA -0.237 51.830 52.037 0.050 0.000 1.027 312 A CB -0.123 18.910 19.000 0.055 0.000 1.123 312 A HN 0.737 nan 8.150 nan 0.000 0.485 313 T N -3.088 111.488 114.554 0.036 0.000 3.107 313 T HA 0.459 4.807 4.350 -0.003 0.000 0.249 313 T C 1.204 175.925 174.700 0.035 0.000 1.096 313 T CA 0.882 63.002 62.100 0.032 0.000 1.012 313 T CB -0.179 68.706 68.868 0.030 0.000 0.977 313 T HN 2.055 nan 8.240 nan 0.000 0.527 314 G N 0.160 108.979 108.800 0.032 0.000 2.681 314 G HA2 0.227 4.185 3.960 -0.003 0.000 0.220 314 G HA3 0.227 4.185 3.960 -0.003 0.000 0.220 314 G C 0.103 175.006 174.900 0.006 0.000 1.353 314 G CA -0.536 44.572 45.100 0.014 0.000 0.872 314 G HN 0.892 nan 8.290 nan 0.000 0.557 315 G N -1.709 107.061 108.800 -0.049 0.000 2.531 315 G HA2 0.748 4.707 3.960 -0.003 0.000 0.281 315 G HA3 0.748 4.707 3.960 -0.003 0.000 0.281 315 G C 0.330 175.267 174.900 0.063 0.000 1.382 315 G CA 0.272 45.339 45.100 -0.054 0.000 1.045 315 G HN 1.744 nan 8.290 nan 0.000 0.533 316 F N -2.128 117.785 119.950 -0.060 0.000 2.805 316 F HA 0.630 5.155 4.527 -0.002 0.000 0.317 316 F C 1.500 177.287 175.800 -0.022 0.000 1.146 316 F CA -0.259 57.722 58.000 -0.031 0.000 1.265 316 F CB 0.259 39.244 39.000 -0.025 0.000 0.992 316 F HN 0.360 nan 8.300 nan 0.000 0.511 317 A N 0.665 123.355 122.820 -0.217 0.000 2.121 317 A HA -0.085 4.234 4.320 -0.003 0.000 0.218 317 A C 2.169 179.736 177.584 -0.028 0.000 1.154 317 A CA 1.298 53.230 52.037 -0.175 0.000 0.679 317 A CB -0.338 18.560 19.000 -0.171 0.000 0.795 317 A HN 0.340 nan 8.150 nan 0.000 0.458 318 K N 0.658 121.069 120.400 0.019 0.000 2.296 318 K HA -0.028 4.291 4.320 -0.003 0.000 0.200 318 K C 0.589 177.233 176.600 0.073 0.000 1.048 318 K CA 0.443 56.758 56.287 0.045 0.000 0.966 318 K CB -0.177 32.354 32.500 0.050 0.000 0.754 318 K HN 0.369 nan 8.250 nan 0.000 0.466 319 N N 1.474 120.240 118.700 0.111 0.000 2.605 319 N HA -0.027 4.711 4.740 -0.003 0.000 0.258 319 N C 0.066 175.648 175.510 0.121 0.000 1.156 319 N CA 0.164 53.286 53.050 0.121 0.000 1.008 319 N CB -0.359 38.218 38.487 0.150 0.000 1.354 319 N HN 0.253 nan 8.380 nan 0.000 0.509 320 N N 1.225 119.975 118.700 0.083 0.000 2.309 320 N HA -0.144 4.594 4.740 -0.003 0.000 0.182 320 N C 0.582 176.131 175.510 0.065 0.000 1.018 320 N CA 0.830 53.923 53.050 0.073 0.000 0.876 320 N CB 0.512 39.039 38.487 0.066 0.000 0.972 320 N HN 0.415 nan 8.380 nan 0.000 0.434 321 E N 0.435 120.668 120.200 0.055 0.000 2.077 321 E HA -0.146 4.203 4.350 -0.003 0.000 0.193 321 E C 1.999 178.620 176.600 0.035 0.000 0.989 321 E CA 0.836 57.257 56.400 0.036 0.000 0.800 321 E CB -0.278 29.434 29.700 0.021 0.000 0.746 321 E HN 0.482 nan 8.360 nan 0.000 0.452 322 R N 0.026 120.554 120.500 0.048 0.000 2.092 322 R HA -0.081 4.258 4.340 -0.003 0.000 0.231 322 R C 2.422 178.788 176.300 0.110 0.000 1.119 322 R CA 1.265 57.380 56.100 0.026 0.000 0.970 322 R CB -0.382 29.890 30.300 -0.048 0.000 0.864 322 R HN 0.222 nan 8.270 nan 0.000 0.440 323 V N 0.980 121.012 119.914 0.197 0.000 2.332 323 V HA -0.241 3.878 4.120 -0.003 0.000 0.248 323 V C 2.384 178.523 176.094 0.074 0.000 1.055 323 V CA 2.015 64.426 62.300 0.185 0.000 1.038 323 V CB -0.646 31.237 31.823 0.101 0.000 0.651 323 V HN 0.543 nan 8.190 nan 0.000 0.450 324 A N -0.682 122.164 122.820 0.044 0.000 2.015 324 A HA -0.176 4.143 4.320 -0.003 0.000 0.219 324 A C 2.255 179.844 177.584 0.008 0.000 1.163 324 A CA 1.509 53.554 52.037 0.014 0.000 0.646 324 A CB -0.346 18.665 19.000 0.019 0.000 0.806 324 A HN 0.563 nan 8.150 nan 0.000 0.448 325 K N -0.563 119.844 120.400 0.011 0.000 2.155 325 K HA 0.069 4.387 4.320 -0.003 0.000 0.203 325 K C 1.644 178.240 176.600 -0.007 0.000 1.052 325 K CA 1.043 57.327 56.287 -0.004 0.000 0.948 325 K CB -0.221 32.270 32.500 -0.016 0.000 0.728 325 K HN 0.444 nan 8.250 nan 0.000 0.448 326 L N 0.170 121.399 121.223 0.010 0.000 2.162 326 L HA -0.019 4.319 4.340 -0.003 0.000 0.205 326 L C 0.586 177.451 176.870 -0.008 0.000 1.086 326 L CA 0.601 55.446 54.840 0.007 0.000 0.778 326 L CB 0.270 42.366 42.059 0.061 0.000 0.928 326 L HN 0.084 nan 8.230 nan 0.000 0.446 327 D N -1.383 119.012 120.400 -0.007 0.000 2.330 327 D HA 0.188 4.827 4.640 -0.003 0.000 0.249 327 D C -2.077 174.197 176.300 -0.044 0.000 1.306 327 D CA -1.740 52.241 54.000 -0.032 0.000 0.956 327 D CB 1.587 42.359 40.800 -0.046 0.000 1.261 327 D HN -0.211 nan 8.370 nan 0.000 0.544 328 P HA -0.133 nan 4.420 nan 0.000 0.221 328 P C 1.372 178.651 177.300 -0.034 0.000 1.145 328 P CA 0.980 64.066 63.100 -0.024 0.000 0.795 328 P CB 0.257 31.950 31.700 -0.012 0.000 0.775 329 S N -1.313 114.351 115.700 -0.061 0.000 2.474 329 S HA -0.049 4.419 4.470 -0.003 0.000 0.235 329 S C 1.529 175.995 174.600 -0.223 0.000 0.997 329 S CA 0.798 58.950 58.200 -0.080 0.000 0.949 329 S CB -1.214 61.940 63.200 -0.075 0.000 0.766 329 S HN 0.140 nan 8.310 nan 0.000 0.517 330 L N 0.347 121.393 121.223 -0.295 0.000 2.607 330 L HA 0.324 4.663 4.340 -0.003 0.000 0.228 330 L C 0.971 177.730 176.870 -0.184 0.000 1.123 330 L CA -0.228 54.272 54.840 -0.567 0.000 0.890 330 L CB -0.107 41.680 42.059 -0.454 0.000 1.103 330 L HN 0.199 nan 8.230 nan 0.000 0.468 331 K N 0.922 121.315 120.400 -0.011 0.000 2.472 331 K HA 0.160 4.479 4.320 -0.003 0.000 0.280 331 K C 1.177 177.893 176.600 0.194 0.000 1.028 331 K CA 1.035 57.369 56.287 0.078 0.000 1.045 331 K CB 0.330 32.863 32.500 0.054 0.000 0.902 331 K HN 0.217 nan 8.250 nan 0.000 0.478 332 G N 3.399 112.300 108.800 0.168 0.000 2.199 332 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.254 332 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.254 332 G C -0.157 174.861 174.900 0.197 0.000 0.982 332 G CA -0.156 45.036 45.100 0.154 0.000 0.632 332 G HN 0.498 nan 8.290 nan 0.000 0.529 333 F N 1.950 121.890 119.950 -0.017 0.000 2.450 333 F HA 0.576 5.101 4.527 -0.003 0.000 0.339 333 F C 1.672 177.456 175.800 -0.026 0.000 1.146 333 F CA -0.943 57.041 58.000 -0.027 0.000 1.267 333 F CB 0.459 39.440 39.000 -0.033 0.000 1.178 333 F HN 0.340 nan 8.300 nan 0.000 0.585 334 I N -0.578 120.052 120.570 0.100 0.000 3.079 334 I HA 0.493 4.662 4.170 -0.003 0.000 0.295 334 I C 0.129 176.290 176.117 0.073 0.000 1.094 334 I CA -0.393 60.934 61.300 0.046 0.000 1.295 334 I CB 1.222 39.209 38.000 -0.021 0.000 1.443 334 I HN 0.436 nan 8.210 nan 0.000 0.607 335 S N 0.468 116.190 115.700 0.037 0.000 2.600 335 S HA 0.419 4.887 4.470 -0.003 0.000 0.300 335 S C 0.679 175.292 174.600 0.021 0.000 1.087 335 S CA -0.093 58.131 58.200 0.040 0.000 0.965 335 S CB 1.639 64.859 63.200 0.033 0.000 1.089 335 S HN 0.850 nan 8.310 nan 0.000 0.496 336 T N 0.397 114.984 114.554 0.055 0.000 3.148 336 T HA 0.208 4.556 4.350 -0.003 0.000 0.253 336 T C 0.537 175.259 174.700 0.037 0.000 1.134 336 T CA 0.127 62.259 62.100 0.054 0.000 1.051 336 T CB -0.701 68.278 68.868 0.184 0.000 0.959 336 T HN 0.548 nan 8.240 nan 0.000 0.525 337 N N 1.985 120.697 118.700 0.020 0.000 2.434 337 N HA 0.296 5.035 4.740 -0.003 0.000 0.266 337 N C -0.154 175.361 175.510 0.008 0.000 1.223 337 N CA -0.823 52.232 53.050 0.008 0.000 0.972 337 N CB 0.723 39.207 38.487 -0.005 0.000 1.207 337 N HN 0.442 nan 8.380 nan 0.000 0.525 338 Q N 0.686 120.501 119.800 0.026 0.000 2.421 338 Q HA 0.134 4.472 4.340 -0.003 0.000 0.255 338 Q C -2.047 173.980 176.000 0.046 0.000 1.013 338 Q CA -0.763 55.067 55.803 0.046 0.000 0.895 338 Q CB 0.205 28.991 28.738 0.080 0.000 1.271 338 Q HN 0.332 nan 8.270 nan 0.000 0.460 339 P HA -0.097 nan 4.420 nan 0.000 0.222 339 P C 0.587 177.964 177.300 0.129 0.000 1.147 339 P CA 1.613 64.771 63.100 0.096 0.000 0.790 339 P CB 0.031 31.820 31.700 0.149 0.000 0.780 340 G N -0.243 108.636 108.800 0.132 0.000 3.042 340 G HA2 0.213 4.172 3.960 -0.003 0.000 0.212 340 G HA3 0.213 4.172 3.960 -0.003 0.000 0.212 340 G C 0.840 175.790 174.900 0.084 0.000 1.166 340 G CA 0.184 45.352 45.100 0.113 0.000 0.767 340 G HN 0.381 nan 8.290 nan 0.000 0.546 341 A N 1.110 123.973 122.820 0.073 0.000 3.037 341 A HA 0.470 4.788 4.320 -0.003 0.000 0.272 341 A C 1.185 178.820 177.584 0.085 0.000 1.723 341 A CA 0.113 52.186 52.037 0.060 0.000 1.413 341 A CB -0.427 18.590 19.000 0.027 0.000 1.112 341 A HN 0.800 nan 8.150 nan 0.000 0.606 342 V N -1.389 118.584 119.914 0.098 0.000 3.432 342 V HA 0.579 4.697 4.120 -0.003 0.000 0.298 342 V C 1.030 177.199 176.094 0.124 0.000 1.464 342 V CA 0.465 62.835 62.300 0.117 0.000 1.046 342 V CB -0.565 31.305 31.823 0.078 0.000 0.887 342 V HN 1.634 nan 8.190 nan 0.000 0.441 343 G N 1.963 110.839 108.800 0.126 0.000 2.157 343 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.239 343 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.239 343 G C 0.525 175.428 174.900 0.005 0.000 0.982 343 G CA 0.522 45.667 45.100 0.074 0.000 0.650 343 G HN 0.698 nan 8.290 nan 0.000 0.527 344 D N 0.833 121.243 120.400 0.017 0.000 2.218 344 D HA -0.031 4.608 4.640 -0.003 0.000 0.204 344 D C 2.218 178.518 176.300 0.000 0.000 0.976 344 D CA 1.691 55.692 54.000 0.001 0.000 0.853 344 D CB -1.151 39.654 40.800 0.008 0.000 0.939 344 D HN 0.699 nan 8.370 nan 0.000 0.481 345 G N 1.016 109.824 108.800 0.012 0.000 2.422 345 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.218 345 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.218 345 G C 1.937 176.838 174.900 0.002 0.000 1.146 345 G CA 0.554 45.662 45.100 0.012 0.000 0.769 345 G HN 0.302 nan 8.290 nan 0.000 0.547 346 L N 0.434 121.654 121.223 -0.006 0.000 2.056 346 L HA -0.055 4.283 4.340 -0.003 0.000 0.207 346 L C 2.506 179.349 176.870 -0.044 0.000 1.078 346 L CA 1.131 55.954 54.840 -0.028 0.000 0.749 346 L CB -0.372 41.650 42.059 -0.062 0.000 0.901 346 L HN 0.100 nan 8.230 nan 0.000 0.433 347 D N -0.219 120.152 120.400 -0.049 0.000 2.117 347 D HA -0.152 4.487 4.640 -0.003 0.000 0.197 347 D C 2.329 178.610 176.300 -0.032 0.000 0.987 347 D CA 1.094 55.065 54.000 -0.047 0.000 0.829 347 D CB -0.280 40.493 40.800 -0.045 0.000 0.961 347 D HN 0.098 nan 8.370 nan 0.000 0.460 348 V N 1.480 121.382 119.914 -0.021 0.000 2.343 348 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 348 V C 2.536 178.620 176.094 -0.018 0.000 1.051 348 V CA 1.837 64.129 62.300 -0.014 0.000 1.036 348 V CB -0.847 30.974 31.823 -0.003 0.000 0.654 348 V HN 0.191 nan 8.190 nan 0.000 0.451 349 A N -0.529 122.279 122.820 -0.019 0.000 1.858 349 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 349 A C 2.218 179.783 177.584 -0.031 0.000 1.190 349 A CA 1.902 53.925 52.037 -0.023 0.000 0.617 349 A CB -0.546 18.441 19.000 -0.021 0.000 0.827 349 A HN 0.585 nan 8.150 nan 0.000 0.443 350 E N -0.189 119.990 120.200 -0.036 0.000 2.118 350 E HA -0.196 4.153 4.350 -0.003 0.000 0.195 350 E C 1.628 178.206 176.600 -0.037 0.000 0.992 350 E CA 1.184 57.560 56.400 -0.040 0.000 0.804 350 E CB -0.215 29.457 29.700 -0.047 0.000 0.741 350 E HN 0.534 nan 8.360 nan 0.000 0.458 351 N N 0.422 119.102 118.700 -0.035 0.000 2.309 351 N HA -0.101 4.637 4.740 -0.003 0.000 0.182 351 N C 1.303 176.793 175.510 -0.033 0.000 1.018 351 N CA 0.988 54.018 53.050 -0.033 0.000 0.876 351 N CB -0.095 38.373 38.487 -0.031 0.000 0.972 351 N HN 0.098 nan 8.380 nan 0.000 0.434 352 A N -0.528 122.273 122.820 -0.032 0.000 2.251 352 A HA 0.444 4.762 4.320 -0.003 0.000 0.209 352 A C 1.507 179.069 177.584 -0.036 0.000 1.187 352 A CA 0.864 52.881 52.037 -0.032 0.000 0.823 352 A CB -0.147 18.835 19.000 -0.030 0.000 0.846 352 A HN 0.315 nan 8.150 nan 0.000 0.486 353 G N -2.067 106.711 108.800 -0.037 0.000 2.184 353 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.206 353 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.206 353 G C 0.674 175.550 174.900 -0.040 0.000 0.995 353 G CA 0.016 45.094 45.100 -0.037 0.000 0.651 353 G HN 1.339 nan 8.290 nan 0.000 0.511 354 G N 0.458 109.233 108.800 -0.042 0.000 2.442 354 G HA2 0.680 4.638 3.960 -0.003 0.000 0.249 354 G HA3 0.680 4.638 3.960 -0.003 0.000 0.249 354 G C 0.395 175.272 174.900 -0.038 0.000 1.263 354 G CA 0.910 45.984 45.100 -0.043 0.000 0.846 354 G HN 1.481 nan 8.290 nan 0.000 0.555 355 A N 1.760 124.560 122.820 -0.035 0.000 2.293 355 A HA 0.760 5.079 4.320 -0.003 0.000 0.302 355 A C 0.104 177.672 177.584 -0.027 0.000 1.119 355 A CA -0.574 51.445 52.037 -0.030 0.000 0.823 355 A CB 0.770 19.754 19.000 -0.026 0.000 1.097 355 A HN 0.663 nan 8.150 nan 0.000 0.491 356 L N 0.963 122.171 121.223 -0.025 0.000 2.334 356 L HA 0.688 5.026 4.340 -0.003 0.000 0.270 356 L C 0.154 177.020 176.870 -0.006 0.000 1.018 356 L CA -0.777 54.052 54.840 -0.017 0.000 0.811 356 L CB 1.795 43.837 42.059 -0.028 0.000 1.271 356 L HN 0.955 nan 8.230 nan 0.000 0.443 357 K N -1.033 119.375 120.400 0.012 0.000 2.536 357 K HA 0.421 4.740 4.320 -0.003 0.000 0.269 357 K C -1.099 175.538 176.600 0.062 0.000 0.965 357 K CA -0.798 55.505 56.287 0.026 0.000 0.860 357 K CB 1.972 34.488 32.500 0.028 0.000 1.423 357 K HN 0.400 nan 8.250 nan 0.000 0.438 358 D N 0.736 121.181 120.400 0.075 0.000 2.945 358 D HA -0.162 4.476 4.640 -0.003 0.000 0.225 358 D C 0.784 177.137 176.300 0.088 0.000 1.158 358 D CA 1.024 55.113 54.000 0.148 0.000 0.805 358 D CB -0.554 40.426 40.800 0.300 0.000 1.098 358 D HN 0.622 nan 8.370 nan 0.000 0.426 359 M N -0.271 119.346 119.600 0.028 0.000 2.213 359 M HA -0.161 4.318 4.480 -0.003 0.000 0.263 359 M C 2.328 178.660 176.300 0.053 0.000 1.062 359 M CA 1.499 56.852 55.300 0.088 0.000 1.105 359 M CB -0.628 31.994 32.600 0.037 0.000 1.385 359 M HN 0.370 nan 8.290 nan 0.000 0.417 360 Q N 0.050 119.760 119.800 -0.150 0.000 2.364 360 Q HA -0.147 4.191 4.340 -0.003 0.000 0.207 360 Q C -0.469 175.421 176.000 -0.184 0.000 0.970 360 Q CA 0.944 56.623 55.803 -0.208 0.000 0.888 360 Q CB -0.755 27.770 28.738 -0.355 0.000 0.951 360 Q HN 0.396 nan 8.270 nan 0.000 0.469 361 Y N 1.432 121.776 120.300 0.073 0.000 2.600 361 Y HA 0.431 4.980 4.550 -0.002 0.000 0.351 361 Y C 0.066 176.007 175.900 0.069 0.000 1.042 361 Y CA -0.847 57.293 58.100 0.066 0.000 1.333 361 Y CB 0.265 38.764 38.460 0.066 0.000 1.172 361 Y HN -0.018 nan 8.280 nan 0.000 0.517 362 I N 4.217 124.895 120.570 0.180 0.000 2.436 362 I HA 0.225 4.393 4.170 -0.003 0.000 0.289 362 I C -0.838 175.373 176.117 0.157 0.000 1.010 362 I CA -0.953 60.405 61.300 0.097 0.000 1.098 362 I CB 1.536 39.531 38.000 -0.010 0.000 1.266 362 I HN 0.293 nan 8.210 nan 0.000 0.434 363 F N 6.523 126.496 119.950 0.039 0.000 2.411 363 F HA 0.678 5.203 4.527 -0.003 0.000 0.350 363 F C 0.155 175.993 175.800 0.063 0.000 1.114 363 F CA -0.720 57.309 58.000 0.049 0.000 1.135 363 F CB 1.007 40.053 39.000 0.077 0.000 1.120 363 F HN 0.471 nan 8.300 nan 0.000 0.495 364 A N 5.910 128.373 122.820 -0.596 0.000 2.260 364 A HA 0.257 4.575 4.320 -0.003 0.000 0.308 364 A C -0.614 176.336 177.584 -1.056 0.000 1.254 364 A CA -0.539 51.157 52.037 -0.568 0.000 0.874 364 A CB -0.143 18.676 19.000 -0.302 0.000 1.153 364 A HN 0.855 nan 8.150 nan 0.000 0.527 365 H N 5.292 123.851 119.070 -0.851 0.000 2.886 365 H HA 0.109 4.663 4.556 -0.003 0.000 0.329 365 H C -1.569 173.546 175.328 -0.355 0.000 1.044 365 H CA -1.132 54.502 56.048 -0.690 0.000 1.456 365 H CB 1.480 30.936 29.762 -0.512 0.000 1.464 365 H HN 0.425 nan 8.280 nan 0.000 0.573 366 P HA -0.078 nan 4.420 nan 0.000 0.219 366 P C 0.325 177.648 177.300 0.037 0.000 1.150 366 P CA 0.968 64.027 63.100 -0.069 0.000 0.814 366 P CB 0.230 31.878 31.700 -0.086 0.000 0.787 367 T N -1.848 112.822 114.554 0.194 0.000 3.250 367 T HA 0.545 4.893 4.350 -0.003 0.000 0.391 367 T C -0.321 174.364 174.700 -0.025 0.000 1.502 367 T CA -0.796 61.350 62.100 0.076 0.000 1.320 367 T CB -0.403 68.496 68.868 0.051 0.000 1.102 367 T HN -0.282 nan 8.240 nan 0.000 0.610 368 L N 2.374 123.555 121.223 -0.070 0.000 2.334 368 L HA 0.549 4.888 4.340 -0.003 0.000 0.277 368 L C 0.838 177.635 176.870 -0.123 0.000 1.075 368 L CA -0.232 54.535 54.840 -0.122 0.000 0.804 368 L CB 1.712 43.711 42.059 -0.099 0.000 1.174 368 L HN 0.681 nan 8.230 nan 0.000 0.438 369 S N 1.631 117.254 115.700 -0.128 0.000 2.498 369 S HA 0.096 4.565 4.470 -0.003 0.000 0.281 369 S C 1.366 175.904 174.600 -0.104 0.000 1.265 369 S CA -0.602 57.530 58.200 -0.114 0.000 1.071 369 S CB 0.486 63.635 63.200 -0.085 0.000 0.894 369 S HN 0.412 nan 8.310 nan 0.000 0.491 370 V N 6.373 126.216 119.914 -0.118 0.000 2.332 370 V HA -0.157 3.961 4.120 -0.003 0.000 0.248 370 V C 2.550 178.591 176.094 -0.089 0.000 1.055 370 V CA 2.309 64.540 62.300 -0.115 0.000 1.038 370 V CB -0.706 31.034 31.823 -0.137 0.000 0.651 370 V HN 0.934 nan 8.190 nan 0.000 0.450 371 K N -0.008 120.350 120.400 -0.070 0.000 2.057 371 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 371 K C 2.000 178.566 176.600 -0.057 0.000 1.050 371 K CA 1.588 57.844 56.287 -0.052 0.000 0.935 371 K CB -0.397 32.087 32.500 -0.026 0.000 0.715 371 K HN 0.496 nan 8.250 nan 0.000 0.439 372 G N -1.085 107.686 108.800 -0.048 0.000 2.796 372 G HA2 0.111 4.069 3.960 -0.003 0.000 0.210 372 G HA3 0.111 4.069 3.960 -0.003 0.000 0.210 372 G C 0.820 175.679 174.900 -0.069 0.000 1.146 372 G CA 0.374 45.450 45.100 -0.040 0.000 0.779 372 G HN 0.506 nan 8.290 nan 0.000 0.535 373 G N -0.786 107.964 108.800 -0.083 0.000 2.179 373 G HA2 -0.059 3.900 3.960 -0.003 0.000 0.257 373 G HA3 -0.059 3.900 3.960 -0.003 0.000 0.257 373 G C 0.300 175.136 174.900 -0.106 0.000 1.010 373 G CA 0.886 45.925 45.100 -0.101 0.000 0.736 373 G HN 1.578 nan 8.290 nan 0.000 0.513 374 V N -3.501 116.365 119.914 -0.080 0.000 3.001 374 V HA 0.849 4.968 4.120 -0.003 0.000 0.314 374 V C 0.745 176.794 176.094 -0.076 0.000 1.099 374 V CA -1.142 61.118 62.300 -0.067 0.000 0.989 374 V CB 1.989 33.804 31.823 -0.015 0.000 1.040 374 V HN 0.485 nan 8.190 nan 0.000 0.434 375 M N 2.563 122.108 119.600 -0.091 0.000 2.245 375 M HA 0.401 4.879 4.480 -0.003 0.000 0.344 375 M C -0.996 175.211 176.300 -0.154 0.000 1.170 375 M CA 0.149 55.325 55.300 -0.206 0.000 1.135 375 M CB 1.018 33.460 32.600 -0.264 0.000 1.574 375 M HN 0.697 nan 8.290 nan 0.000 0.452 376 V N 4.707 124.456 119.914 -0.274 0.000 2.347 376 V HA 0.182 4.301 4.120 -0.003 0.000 0.280 376 V C 0.461 176.460 176.094 -0.159 0.000 1.021 376 V CA -0.655 61.405 62.300 -0.400 0.000 0.847 376 V CB 1.251 32.747 31.823 -0.546 0.000 0.990 376 V HN 0.956 nan 8.190 nan 0.000 0.444 377 T N 2.598 117.164 114.554 0.020 0.000 2.937 377 T HA -0.034 4.314 4.350 -0.003 0.000 0.316 377 T C 1.282 176.041 174.700 0.099 0.000 1.079 377 T CA 0.499 62.664 62.100 0.107 0.000 1.131 377 T CB 0.521 69.478 68.868 0.148 0.000 1.000 377 T HN 0.958 nan 8.240 nan 0.000 0.549 378 E N 2.671 122.960 120.200 0.147 0.000 2.267 378 E HA -0.143 4.206 4.350 -0.003 0.000 0.197 378 E C 2.075 178.688 176.600 0.021 0.000 0.998 378 E CA 1.058 57.493 56.400 0.059 0.000 0.830 378 E CB -0.355 29.356 29.700 0.019 0.000 0.751 378 E HN 0.808 nan 8.360 nan 0.000 0.491 379 A N 0.245 123.085 122.820 0.034 0.000 2.070 379 A HA -0.116 4.202 4.320 -0.003 0.000 0.220 379 A C 2.265 179.832 177.584 -0.029 0.000 1.159 379 A CA 1.105 53.146 52.037 0.008 0.000 0.656 379 A CB -0.346 18.665 19.000 0.019 0.000 0.800 379 A HN 0.224 nan 8.150 nan 0.000 0.453 380 V N -0.242 119.644 119.914 -0.047 0.000 2.407 380 V HA -0.262 3.857 4.120 -0.003 0.000 0.248 380 V C 2.615 178.645 176.094 -0.106 0.000 1.055 380 V CA 2.285 64.503 62.300 -0.137 0.000 1.049 380 V CB -0.749 30.964 31.823 -0.183 0.000 0.662 380 V HN 0.554 nan 8.190 nan 0.000 0.455 381 R N 0.097 120.564 120.500 -0.056 0.000 2.075 381 R HA -0.002 4.337 4.340 -0.003 0.000 0.226 381 R C 2.523 178.809 176.300 -0.023 0.000 1.114 381 R CA 1.210 57.287 56.100 -0.039 0.000 0.972 381 R CB -0.811 29.464 30.300 -0.042 0.000 0.869 381 R HN 0.560 nan 8.270 nan 0.000 0.437 382 G N 1.053 109.841 108.800 -0.020 0.000 2.442 382 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.219 382 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.219 382 G C 1.080 175.977 174.900 -0.005 0.000 1.141 382 G CA 0.867 45.961 45.100 -0.009 0.000 0.763 382 G HN 0.253 nan 8.290 nan 0.000 0.554 383 N N 0.125 118.813 118.700 -0.020 0.000 2.461 383 N HA 0.258 4.997 4.740 -0.003 0.000 0.188 383 N C 1.465 176.977 175.510 0.004 0.000 1.134 383 N CA 1.024 54.063 53.050 -0.018 0.000 0.878 383 N CB 0.459 38.919 38.487 -0.046 0.000 0.972 383 N HN 0.445 nan 8.380 nan 0.000 0.456 384 G N -1.905 106.906 108.800 0.019 0.000 2.613 384 G HA2 -0.055 3.904 3.960 -0.003 0.000 0.199 384 G HA3 -0.055 3.904 3.960 -0.003 0.000 0.199 384 G C 0.171 175.114 174.900 0.071 0.000 0.991 384 G CA -0.147 44.997 45.100 0.073 0.000 0.756 384 G HN 0.466 nan 8.290 nan 0.000 0.515 385 A N 0.702 123.540 122.820 0.029 0.000 2.466 385 A HA 0.681 5.000 4.320 -0.003 0.000 0.238 385 A C 0.746 178.301 177.584 -0.048 0.000 1.074 385 A CA 0.603 52.678 52.037 0.063 0.000 0.774 385 A CB -0.020 19.036 19.000 0.093 0.000 1.015 385 A HN 1.536 nan 8.150 nan 0.000 0.498 386 I N -1.470 119.037 120.570 -0.104 0.000 3.100 386 I HA 0.752 4.921 4.170 -0.003 0.000 0.312 386 I C -0.846 175.190 176.117 -0.135 0.000 1.063 386 I CA -1.129 60.026 61.300 -0.241 0.000 1.031 386 I CB 1.541 39.255 38.000 -0.478 0.000 1.243 386 I HN 0.452 nan 8.210 nan 0.000 0.483 387 L N 3.555 124.656 121.223 -0.204 0.000 2.322 387 L HA 0.681 5.019 4.340 -0.003 0.000 0.281 387 L C -0.470 176.362 176.870 -0.064 0.000 1.014 387 L CA -0.905 53.852 54.840 -0.137 0.000 0.815 387 L CB 1.878 43.754 42.059 -0.306 0.000 1.247 387 L HN 0.612 nan 8.230 nan 0.000 0.421 388 V N -0.217 119.800 119.914 0.172 0.000 2.914 388 V HA 0.664 4.783 4.120 -0.003 0.000 0.314 388 V C -0.541 175.791 176.094 0.397 0.000 1.084 388 V CA -0.870 61.588 62.300 0.264 0.000 0.963 388 V CB 1.859 33.752 31.823 0.116 0.000 1.025 388 V HN 0.832 nan 8.190 nan 0.000 0.432 389 N N 2.400 121.270 118.700 0.283 0.000 2.418 389 N HA 0.386 5.125 4.740 -0.003 0.000 0.283 389 N C 0.615 176.177 175.510 0.088 0.000 1.267 389 N CA -0.676 52.413 53.050 0.065 0.000 0.975 389 N CB 0.242 38.625 38.487 -0.174 0.000 1.167 389 N HN 0.641 nan 8.380 nan 0.000 0.581 390 R N -1.044 119.486 120.500 0.050 0.000 2.237 390 R HA -0.030 4.309 4.340 -0.003 0.000 0.219 390 R C 0.481 176.773 176.300 -0.014 0.000 1.080 390 R CA 0.969 57.085 56.100 0.026 0.000 0.995 390 R CB -0.173 30.147 30.300 0.033 0.000 0.875 390 R HN 0.630 nan 8.270 nan 0.000 0.462 391 E N -0.668 119.528 120.200 -0.007 0.000 2.502 391 E HA 0.058 4.407 4.350 -0.003 0.000 0.194 391 E C 0.889 177.489 176.600 0.001 0.000 1.062 391 E CA 0.612 57.009 56.400 -0.005 0.000 0.867 391 E CB 0.462 30.164 29.700 0.002 0.000 0.888 391 E HN 0.433 nan 8.360 nan 0.000 0.510 392 G N 0.744 109.546 108.800 0.004 0.000 2.137 392 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.237 392 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.237 392 G C 0.006 174.927 174.900 0.036 0.000 1.002 392 G CA 0.356 45.455 45.100 -0.001 0.000 0.702 392 G HN 0.225 nan 8.290 nan 0.000 0.515 393 K N -0.536 119.915 120.400 0.084 0.000 2.340 393 K HA 0.640 4.959 4.320 -0.003 0.000 0.244 393 K C 0.665 177.373 176.600 0.180 0.000 0.973 393 K CA -1.037 55.324 56.287 0.123 0.000 0.828 393 K CB 1.570 34.153 32.500 0.138 0.000 1.226 393 K HN 0.175 nan 8.250 nan 0.000 0.437 394 R N 0.923 121.508 120.500 0.142 0.000 2.641 394 R HA 0.151 4.489 4.340 -0.003 0.000 0.269 394 R C 0.199 176.477 176.300 -0.038 0.000 1.074 394 R CA 0.298 56.389 56.100 -0.014 0.000 1.133 394 R CB 0.214 30.502 30.300 -0.020 0.000 1.029 394 R HN 0.683 nan 8.270 nan 0.000 0.488 395 F N -1.612 118.020 119.950 -0.530 0.000 3.031 395 F HA 0.425 4.950 4.527 -0.003 0.000 0.365 395 F C -0.674 174.587 175.800 -0.899 0.000 1.128 395 F CA -0.593 57.062 58.000 -0.575 0.000 1.068 395 F CB 0.579 39.469 39.000 -0.184 0.000 1.280 395 F HN 0.212 nan 8.300 nan 0.000 0.529 396 V N 1.377 120.387 119.914 -1.507 0.000 3.167 396 V HA 0.388 4.507 4.120 -0.003 0.000 0.293 396 V C -1.414 174.301 176.094 -0.632 0.000 1.379 396 V CA -0.957 60.822 62.300 -0.867 0.000 1.019 396 V CB 1.987 33.487 31.823 -0.538 0.000 1.115 396 V HN 0.268 nan 8.190 nan 0.000 0.442 397 N N 2.871 121.440 118.700 -0.219 0.000 2.438 397 N HA 0.116 4.854 4.740 -0.003 0.000 0.267 397 N C 0.646 176.069 175.510 -0.145 0.000 1.222 397 N CA 0.551 53.553 53.050 -0.080 0.000 0.930 397 N CB 1.399 39.902 38.487 0.027 0.000 1.083 397 N HN 0.688 nan 8.380 nan 0.000 0.476 398 E N 2.568 122.673 120.200 -0.158 0.000 2.338 398 E HA -0.048 4.300 4.350 -0.003 0.000 0.197 398 E C 0.767 177.312 176.600 -0.090 0.000 1.007 398 E CA 0.883 57.188 56.400 -0.158 0.000 0.849 398 E CB -0.166 29.437 29.700 -0.161 0.000 0.774 398 E HN 0.834 nan 8.360 nan 0.000 0.506 399 I N -2.548 117.989 120.570 -0.055 0.000 3.736 399 I HA 0.285 4.453 4.170 -0.003 0.000 0.338 399 I C 0.458 176.553 176.117 -0.035 0.000 1.558 399 I CA -0.498 60.778 61.300 -0.041 0.000 1.147 399 I CB 0.467 38.453 38.000 -0.023 0.000 1.275 399 I HN -0.246 nan 8.210 nan 0.000 0.454 400 T N 2.040 116.571 114.554 -0.038 0.000 2.856 400 T HA 0.276 4.624 4.350 -0.003 0.000 0.306 400 T C 0.806 175.491 174.700 -0.025 0.000 1.062 400 T CA 0.520 62.607 62.100 -0.023 0.000 1.083 400 T CB 0.778 69.636 68.868 -0.015 0.000 0.984 400 T HN 0.652 nan 8.240 nan 0.000 0.542 401 T N 1.753 116.294 114.554 -0.022 0.000 2.888 401 T HA 0.631 4.980 4.350 -0.003 0.000 0.283 401 T C 0.751 175.447 174.700 -0.006 0.000 1.013 401 T CA -0.709 61.371 62.100 -0.033 0.000 0.938 401 T CB 0.558 69.396 68.868 -0.050 0.000 1.298 401 T HN 0.956 nan 8.240 nan 0.000 0.580 402 R N -0.244 120.245 120.500 -0.019 0.000 3.815 402 R HA -0.169 4.170 4.340 -0.003 0.000 0.470 402 R C -0.183 176.178 176.300 0.102 0.000 0.241 402 R CA 1.399 57.511 56.100 0.020 0.000 1.481 402 R CB -1.606 28.700 30.300 0.011 0.000 0.988 402 R HN 0.802 nan 8.270 nan 0.000 0.570 403 D N 0.744 121.199 120.400 0.091 0.000 2.463 403 D HA 0.123 4.761 4.640 -0.003 0.000 0.224 403 D C 0.605 176.939 176.300 0.057 0.000 1.174 403 D CA 0.125 54.181 54.000 0.094 0.000 0.829 403 D CB 0.381 41.225 40.800 0.073 0.000 0.993 403 D HN 0.267 nan 8.370 nan 0.000 0.497 404 K N 0.737 121.166 120.400 0.049 0.000 2.097 404 K HA -0.031 4.287 4.320 -0.003 0.000 0.205 404 K C 2.021 178.642 176.600 0.035 0.000 1.050 404 K CA 0.882 57.192 56.287 0.039 0.000 0.938 404 K CB 0.210 32.728 32.500 0.031 0.000 0.718 404 K HN 0.007 nan 8.250 nan 0.000 0.442 405 A N 1.712 124.544 122.820 0.021 0.000 1.898 405 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 405 A C 2.283 179.887 177.584 0.035 0.000 1.181 405 A CA 1.996 54.038 52.037 0.010 0.000 0.620 405 A CB -0.641 18.344 19.000 -0.026 0.000 0.819 405 A HN 0.381 nan 8.150 nan 0.000 0.442 406 S N 0.474 116.182 115.700 0.013 0.000 2.368 406 S HA -0.024 4.444 4.470 -0.003 0.000 0.225 406 S C 2.141 176.767 174.600 0.044 0.000 1.030 406 S CA 1.428 59.635 58.200 0.012 0.000 0.999 406 S CB -0.827 62.352 63.200 -0.035 0.000 0.844 406 S HN 0.908 nan 8.310 nan 0.000 0.459 407 A N 2.448 125.295 122.820 0.045 0.000 1.883 407 A HA 0.216 4.535 4.320 -0.003 0.000 0.217 407 A C 2.589 180.208 177.584 0.058 0.000 1.186 407 A CA 2.043 54.110 52.037 0.050 0.000 0.624 407 A CB -1.589 17.439 19.000 0.047 0.000 0.822 407 A HN 0.909 nan 8.150 nan 0.000 0.444 408 A N -0.117 122.759 122.820 0.093 0.000 1.902 408 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 408 A C 2.129 179.781 177.584 0.115 0.000 1.181 408 A CA 1.561 53.691 52.037 0.154 0.000 0.623 408 A CB -0.638 18.517 19.000 0.259 0.000 0.818 408 A HN 0.513 nan 8.150 nan 0.000 0.443 409 I N -0.401 120.256 120.570 0.145 0.000 2.226 409 I HA -0.258 3.911 4.170 -0.003 0.000 0.245 409 I C 2.228 178.298 176.117 -0.080 0.000 1.100 409 I CA 1.129 62.447 61.300 0.030 0.000 1.374 409 I CB -0.327 37.715 38.000 0.071 0.000 1.057 409 I HN 0.278 nan 8.210 nan 0.000 0.413 410 L N 0.464 121.669 121.223 -0.030 0.000 2.275 410 L HA -0.130 4.209 4.340 -0.003 0.000 0.215 410 L C 2.525 179.359 176.870 -0.060 0.000 1.119 410 L CA 0.873 55.690 54.840 -0.038 0.000 0.790 410 L CB -0.515 41.556 42.059 0.020 0.000 0.919 410 L HN 0.225 nan 8.230 nan 0.000 0.443 411 A N -1.524 121.255 122.820 -0.068 0.000 2.208 411 A HA 0.029 4.347 4.320 -0.003 0.000 0.209 411 A C 1.055 178.554 177.584 -0.142 0.000 1.161 411 A CA 0.209 52.200 52.037 -0.077 0.000 0.782 411 A CB -0.067 18.908 19.000 -0.043 0.000 0.816 411 A HN 0.230 nan 8.150 nan 0.000 0.477 412 Q N 0.073 119.733 119.800 -0.233 0.000 2.318 412 Q HA 0.252 4.590 4.340 -0.003 0.000 0.222 412 Q C -0.263 175.632 176.000 -0.176 0.000 1.003 412 Q CA -0.054 55.576 55.803 -0.289 0.000 0.936 412 Q CB -0.106 28.318 28.738 -0.523 0.000 1.204 412 Q HN 0.241 nan 8.270 nan 0.000 0.524 413 T N 1.129 115.597 114.554 -0.144 0.000 2.792 413 T HA 0.280 4.628 4.350 -0.003 0.000 0.286 413 T C 1.043 175.695 174.700 -0.080 0.000 0.970 413 T CA 1.007 63.053 62.100 -0.089 0.000 1.187 413 T CB -0.301 68.528 68.868 -0.064 0.000 0.915 413 T HN 0.782 nan 8.240 nan 0.000 0.529 414 G N 2.092 110.848 108.800 -0.073 0.000 2.175 414 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.244 414 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.244 414 G C 0.469 175.311 174.900 -0.095 0.000 0.982 414 G CA 0.085 45.142 45.100 -0.071 0.000 0.641 414 G HN 0.940 nan 8.290 nan 0.000 0.527 415 K N -2.087 118.248 120.400 -0.108 0.000 3.069 415 K HA -0.103 4.215 4.320 -0.003 0.000 0.267 415 K C 0.768 177.285 176.600 -0.138 0.000 1.082 415 K CA 2.229 58.444 56.287 -0.120 0.000 0.782 415 K CB -2.524 29.908 32.500 -0.113 0.000 1.230 415 K HN 2.594 nan 8.250 nan 0.000 0.488 416 S N -2.539 113.069 115.700 -0.153 0.000 2.625 416 S HA 0.923 5.391 4.470 -0.003 0.000 0.271 416 S C -0.517 173.967 174.600 -0.193 0.000 1.161 416 S CA -0.388 57.704 58.200 -0.180 0.000 0.820 416 S CB 2.422 65.493 63.200 -0.215 0.000 1.137 416 S HN 1.360 nan 8.310 nan 0.000 0.470 417 A N 0.144 122.837 122.820 -0.212 0.000 2.567 417 A HA 0.859 5.178 4.320 -0.003 0.000 0.289 417 A C -2.251 175.170 177.584 -0.271 0.000 1.177 417 A CA -0.841 51.136 52.037 -0.099 0.000 0.694 417 A CB 0.743 19.836 19.000 0.155 0.000 1.292 417 A HN 0.879 nan 8.150 nan 0.000 0.425 418 Y N -0.362 119.978 120.300 0.065 0.000 2.391 418 Y HA 0.546 5.094 4.550 -0.002 0.000 0.341 418 Y C -0.092 175.834 175.900 0.044 0.000 0.965 418 Y CA -0.433 57.688 58.100 0.035 0.000 1.067 418 Y CB 1.867 40.334 38.460 0.011 0.000 1.199 418 Y HN 0.557 nan 8.280 nan 0.000 0.450 419 L N 4.924 126.246 121.223 0.164 0.000 2.380 419 L HA 0.285 4.624 4.340 -0.003 0.000 0.273 419 L C -0.639 176.343 176.870 0.187 0.000 1.138 419 L CA -0.146 54.794 54.840 0.167 0.000 0.832 419 L CB 0.337 42.511 42.059 0.192 0.000 1.124 419 L HN 0.460 nan 8.230 nan 0.000 0.454 420 I N 4.352 125.017 120.570 0.158 0.000 2.465 420 I HA 0.502 4.670 4.170 -0.003 0.000 0.291 420 I C -0.337 175.902 176.117 0.203 0.000 1.014 420 I CA -0.379 60.967 61.300 0.077 0.000 1.093 420 I CB 1.426 39.439 38.000 0.021 0.000 1.267 420 I HN 0.452 nan 8.210 nan 0.000 0.431 421 F N 3.691 123.751 119.950 0.184 0.000 2.745 421 F HA 0.731 5.256 4.527 -0.003 0.000 0.316 421 F C -0.939 175.049 175.800 0.313 0.000 1.155 421 F CA -1.014 57.102 58.000 0.193 0.000 0.937 421 F CB 1.076 40.143 39.000 0.112 0.000 1.361 421 F HN 0.423 nan 8.300 nan 0.000 0.472 422 D N -1.021 119.664 120.400 0.474 0.000 2.666 422 D HA 0.247 4.885 4.640 -0.003 0.000 0.252 422 D C -0.198 176.322 176.300 0.366 0.000 1.143 422 D CA -0.328 53.843 54.000 0.284 0.000 1.096 422 D CB 0.539 41.396 40.800 0.096 0.000 1.260 422 D HN 0.528 nan 8.370 nan 0.000 0.633 423 D N -0.779 119.747 120.400 0.210 0.000 2.277 423 D HA -0.099 4.540 4.640 -0.003 0.000 0.208 423 D C 1.955 178.324 176.300 0.114 0.000 0.962 423 D CA 1.139 55.256 54.000 0.196 0.000 0.865 423 D CB 0.091 40.970 40.800 0.133 0.000 0.939 423 D HN 0.448 nan 8.370 nan 0.000 0.510 424 S N -0.033 115.724 115.700 0.094 0.000 2.368 424 S HA -0.107 4.361 4.470 -0.003 0.000 0.224 424 S C 2.231 176.868 174.600 0.062 0.000 1.029 424 S CA 0.783 59.023 58.200 0.067 0.000 0.988 424 S CB -0.623 62.615 63.200 0.063 0.000 0.838 424 S HN 0.041 nan 8.310 nan 0.000 0.462 425 V N 2.679 122.649 119.914 0.094 0.000 2.295 425 V HA -0.150 3.968 4.120 -0.003 0.000 0.246 425 V C 2.957 179.021 176.094 -0.051 0.000 1.049 425 V CA 2.192 64.509 62.300 0.029 0.000 1.024 425 V CB -0.942 30.913 31.823 0.053 0.000 0.648 425 V HN 0.549 nan 8.190 nan 0.000 0.447 426 R N 0.418 120.912 120.500 -0.011 0.000 2.094 426 R HA -0.245 4.093 4.340 -0.003 0.000 0.239 426 R C 2.362 178.627 176.300 -0.057 0.000 1.137 426 R CA 2.142 58.192 56.100 -0.084 0.000 0.943 426 R CB -0.248 30.018 30.300 -0.055 0.000 0.850 426 R HN 0.445 nan 8.270 nan 0.000 0.433 427 K N 0.077 120.471 120.400 -0.011 0.000 2.209 427 K HA -0.074 4.244 4.320 -0.003 0.000 0.204 427 K C 1.991 178.578 176.600 -0.021 0.000 1.048 427 K CA 1.518 57.800 56.287 -0.009 0.000 0.940 427 K CB 0.026 32.532 32.500 0.011 0.000 0.729 427 K HN 0.314 nan 8.250 nan 0.000 0.451 428 S N 0.163 115.848 115.700 -0.026 0.000 2.522 428 S HA -0.022 4.447 4.470 -0.003 0.000 0.227 428 S C 0.501 175.075 174.600 -0.044 0.000 0.986 428 S CA 0.095 58.278 58.200 -0.028 0.000 0.929 428 S CB 0.095 63.283 63.200 -0.020 0.000 0.769 428 S HN 0.147 nan 8.310 nan 0.000 0.529 429 L N 1.916 123.101 121.223 -0.064 0.000 2.529 429 L HA 0.438 4.776 4.340 -0.003 0.000 0.260 429 L C 0.972 177.795 176.870 -0.078 0.000 0.997 429 L CA 0.140 54.938 54.840 -0.069 0.000 0.885 429 L CB 1.330 43.339 42.059 -0.084 0.000 1.185 429 L HN 0.184 nan 8.230 nan 0.000 0.442 430 S N 1.807 117.468 115.700 -0.065 0.000 2.440 430 S HA -0.203 4.266 4.470 -0.003 0.000 0.238 430 S C 1.806 176.347 174.600 -0.098 0.000 1.010 430 S CA 1.256 59.414 58.200 -0.070 0.000 0.972 430 S CB -0.239 62.929 63.200 -0.054 0.000 0.774 430 S HN 0.640 nan 8.310 nan 0.000 0.501 431 K N 1.908 122.242 120.400 -0.110 0.000 2.152 431 K HA 0.046 4.365 4.320 -0.003 0.000 0.206 431 K C 1.666 178.094 176.600 -0.286 0.000 1.048 431 K CA 1.489 57.662 56.287 -0.189 0.000 0.933 431 K CB -0.869 31.550 32.500 -0.134 0.000 0.721 431 K HN 0.587 nan 8.250 nan 0.000 0.447 432 I N 0.961 121.446 120.570 -0.143 0.000 2.335 432 I HA -0.265 3.904 4.170 -0.003 0.000 0.251 432 I C 1.254 177.325 176.117 -0.077 0.000 1.129 432 I CA 1.302 62.570 61.300 -0.054 0.000 1.402 432 I CB -0.336 37.577 38.000 -0.146 0.000 1.069 432 I HN 0.209 nan 8.210 nan 0.000 0.424 433 D N 0.957 121.295 120.400 -0.102 0.000 2.264 433 D HA -0.129 4.510 4.640 -0.003 0.000 0.208 433 D C 2.040 178.292 176.300 -0.081 0.000 0.966 433 D CA 0.781 54.745 54.000 -0.060 0.000 0.864 433 D CB -0.099 40.678 40.800 -0.038 0.000 0.933 433 D HN 0.300 nan 8.370 nan 0.000 0.499 434 K N 0.354 120.633 120.400 -0.201 0.000 2.103 434 K HA -0.096 4.223 4.320 -0.003 0.000 0.204 434 K C 2.142 178.631 176.600 -0.185 0.000 1.052 434 K CA 0.670 56.819 56.287 -0.230 0.000 0.945 434 K CB -0.683 31.610 32.500 -0.345 0.000 0.722 434 K HN 0.411 nan 8.250 nan 0.000 0.443 435 Y N 0.842 121.152 120.300 0.017 0.000 2.242 435 Y HA -0.039 4.509 4.550 -0.002 0.000 0.291 435 Y C 2.338 178.264 175.900 0.043 0.000 1.137 435 Y CA 0.346 58.467 58.100 0.034 0.000 1.181 435 Y CB -0.429 38.056 38.460 0.041 0.000 0.989 435 Y HN -0.106 nan 8.280 nan 0.000 0.527 436 I N -0.068 120.593 120.570 0.151 0.000 2.226 436 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 436 I C 2.677 178.815 176.117 0.036 0.000 1.100 436 I CA 1.560 62.924 61.300 0.106 0.000 1.374 436 I CB -0.760 37.293 38.000 0.088 0.000 1.057 436 I HN 0.300 nan 8.210 nan 0.000 0.413 437 G N 0.660 109.474 108.800 0.023 0.000 2.432 437 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.219 437 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.219 437 G C 1.604 176.490 174.900 -0.023 0.000 1.135 437 G CA 0.346 45.444 45.100 -0.003 0.000 0.767 437 G HN 0.256 nan 8.290 nan 0.000 0.550 438 L N 0.739 121.994 121.223 0.055 0.000 2.362 438 L HA 0.260 4.598 4.340 -0.003 0.000 0.219 438 L C 2.004 178.905 176.870 0.052 0.000 1.134 438 L CA 1.569 56.468 54.840 0.097 0.000 0.807 438 L CB -0.146 42.004 42.059 0.151 0.000 0.927 438 L HN 0.453 nan 8.230 nan 0.000 0.447 439 G N -1.483 107.324 108.800 0.012 0.000 2.131 439 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.223 439 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.223 439 G C 0.681 175.606 174.900 0.042 0.000 0.990 439 G CA 0.493 45.593 45.100 -0.001 0.000 0.671 439 G HN 0.843 nan 8.290 nan 0.000 0.521 440 V N -3.327 116.635 119.914 0.080 0.000 3.376 440 V HA 0.800 4.919 4.120 -0.003 0.000 0.313 440 V C 0.906 177.064 176.094 0.107 0.000 1.393 440 V CA 0.852 63.199 62.300 0.079 0.000 1.125 440 V CB 0.610 32.474 31.823 0.068 0.000 1.037 440 V HN 1.710 nan 8.190 nan 0.000 0.440 441 A N 1.844 124.747 122.820 0.139 0.000 3.105 441 A HA 0.756 5.074 4.320 -0.003 0.000 0.336 441 A C -2.433 175.259 177.584 0.180 0.000 1.042 441 A CA -1.353 50.794 52.037 0.183 0.000 0.851 441 A CB -0.053 19.107 19.000 0.267 0.000 1.068 441 A HN 0.416 nan 8.150 nan 0.000 0.477 442 P HA 0.193 nan 4.420 nan 0.000 0.266 442 P C 0.116 177.415 177.300 -0.001 0.000 1.193 442 P CA 0.638 63.768 63.100 0.051 0.000 0.770 442 P CB 0.949 32.663 31.700 0.023 0.000 0.836 443 T N -0.416 114.091 114.554 -0.078 0.000 2.883 443 T HA 0.731 5.080 4.350 -0.003 0.000 0.296 443 T C -1.629 172.954 174.700 -0.195 0.000 1.117 443 T CA -0.385 61.554 62.100 -0.268 0.000 1.006 443 T CB 1.260 69.857 68.868 -0.452 0.000 1.191 443 T HN 0.574 nan 8.240 nan 0.000 0.508 444 A N 1.468 124.162 122.820 -0.210 0.000 2.601 444 A HA 0.602 4.920 4.320 -0.003 0.000 0.291 444 A C -0.437 177.111 177.584 -0.059 0.000 1.075 444 A CA -0.246 51.728 52.037 -0.105 0.000 0.671 444 A CB 1.104 20.064 19.000 -0.067 0.000 1.277 444 A HN 0.837 nan 8.150 nan 0.000 0.417 445 D N -0.059 120.329 120.400 -0.020 0.000 2.328 445 D HA 0.222 4.860 4.640 -0.003 0.000 0.226 445 D C 0.458 176.839 176.300 0.135 0.000 1.066 445 D CA 0.877 54.889 54.000 0.020 0.000 0.861 445 D CB -0.000 40.795 40.800 -0.008 0.000 0.912 445 D HN 0.832 nan 8.370 nan 0.000 0.521 446 S N -1.369 114.408 115.700 0.129 0.000 2.556 446 S HA 0.403 4.872 4.470 -0.003 0.000 0.271 446 S C 0.482 175.035 174.600 -0.079 0.000 1.135 446 S CA -0.944 57.304 58.200 0.080 0.000 0.858 446 S CB 0.954 64.160 63.200 0.011 0.000 1.114 446 S HN -0.011 nan 8.310 nan 0.000 0.468 447 L N 1.788 122.835 121.223 -0.294 0.000 2.156 447 L HA 0.019 4.357 4.340 -0.003 0.000 0.208 447 L C 2.408 179.166 176.870 -0.187 0.000 1.095 447 L CA 0.673 55.311 54.840 -0.336 0.000 0.770 447 L CB -0.542 41.240 42.059 -0.460 0.000 0.914 447 L HN 0.673 nan 8.230 nan 0.000 0.439 448 V N -0.274 119.561 119.914 -0.132 0.000 2.343 448 V HA -0.307 3.812 4.120 -0.003 0.000 0.247 448 V C 2.748 178.791 176.094 -0.085 0.000 1.051 448 V CA 1.781 64.023 62.300 -0.095 0.000 1.036 448 V CB -0.468 31.315 31.823 -0.067 0.000 0.654 448 V HN 0.328 nan 8.190 nan 0.000 0.451 449 K N -0.455 119.901 120.400 -0.073 0.000 2.026 449 K HA -0.117 4.202 4.320 -0.003 0.000 0.208 449 K C 2.030 178.583 176.600 -0.079 0.000 1.048 449 K CA 1.517 57.766 56.287 -0.063 0.000 0.929 449 K CB -0.923 31.550 32.500 -0.045 0.000 0.713 449 K HN 0.449 nan 8.250 nan 0.000 0.439 450 L N 0.855 122.019 121.223 -0.097 0.000 2.083 450 L HA 0.057 4.396 4.340 -0.003 0.000 0.209 450 L C 2.324 179.107 176.870 -0.144 0.000 1.083 450 L CA 2.240 57.010 54.840 -0.117 0.000 0.752 450 L CB -1.117 40.866 42.059 -0.127 0.000 0.899 450 L HN 0.339 nan 8.230 nan 0.000 0.433 451 G N -1.288 107.421 108.800 -0.152 0.000 2.418 451 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.217 451 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.217 451 G C 1.751 176.570 174.900 -0.135 0.000 1.158 451 G CA 0.882 45.883 45.100 -0.166 0.000 0.771 451 G HN 0.313 nan 8.290 nan 0.000 0.545 452 K N 0.183 120.523 120.400 -0.100 0.000 2.057 452 K HA 0.024 4.342 4.320 -0.003 0.000 0.207 452 K C 2.804 179.360 176.600 -0.073 0.000 1.049 452 K CA 1.587 57.828 56.287 -0.076 0.000 0.931 452 K CB -0.515 31.950 32.500 -0.059 0.000 0.714 452 K HN 0.522 nan 8.250 nan 0.000 0.440 453 M N 0.295 119.849 119.600 -0.077 0.000 2.086 453 M HA -0.076 4.403 4.480 -0.003 0.000 0.261 453 M C 1.892 178.151 176.300 -0.068 0.000 1.067 453 M CA 1.757 57.019 55.300 -0.063 0.000 1.116 453 M CB -0.166 32.398 32.600 -0.060 0.000 1.348 453 M HN 0.157 nan 8.290 nan 0.000 0.407 454 E N -0.474 119.656 120.200 -0.116 0.000 2.474 454 E HA 0.173 4.521 4.350 -0.003 0.000 0.195 454 E C 0.936 177.446 176.600 -0.150 0.000 1.039 454 E CA 0.510 56.829 56.400 -0.135 0.000 0.881 454 E CB 0.377 29.907 29.700 -0.283 0.000 0.970 454 E HN 0.609 nan 8.360 nan 0.000 0.486 455 G N 1.818 110.540 108.800 -0.129 0.000 2.171 455 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.238 455 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.238 455 G C 0.104 174.919 174.900 -0.142 0.000 1.039 455 G CA 0.103 45.145 45.100 -0.097 0.000 0.759 455 G HN 0.233 nan 8.290 nan 0.000 0.501 456 I N 0.271 120.718 120.570 -0.205 0.000 2.441 456 I HA 0.272 4.440 4.170 -0.003 0.000 0.295 456 I C 0.245 176.285 176.117 -0.129 0.000 0.994 456 I CA -0.965 60.215 61.300 -0.200 0.000 1.144 456 I CB 1.615 39.426 38.000 -0.315 0.000 1.314 456 I HN 0.077 nan 8.210 nan 0.000 0.445 457 D N 4.850 125.197 120.400 -0.088 0.000 2.426 457 D HA -0.031 4.608 4.640 -0.003 0.000 0.261 457 D C 1.125 177.379 176.300 -0.077 0.000 1.245 457 D CA 0.385 54.344 54.000 -0.067 0.000 0.917 457 D CB 1.392 42.166 40.800 -0.043 0.000 1.123 457 D HN 0.826 nan 8.370 nan 0.000 0.508 458 G N 3.394 112.146 108.800 -0.079 0.000 2.418 458 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.217 458 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.217 458 G C 1.752 176.607 174.900 -0.076 0.000 1.158 458 G CA 0.327 45.375 45.100 -0.087 0.000 0.771 458 G HN 0.439 nan 8.290 nan 0.000 0.545 459 K N 0.550 120.916 120.400 -0.055 0.000 2.103 459 K HA 0.287 4.606 4.320 -0.003 0.000 0.204 459 K C 3.012 179.590 176.600 -0.038 0.000 1.052 459 K CA 1.057 57.318 56.287 -0.044 0.000 0.945 459 K CB -0.568 31.913 32.500 -0.032 0.000 0.722 459 K HN 0.466 nan 8.250 nan 0.000 0.443 460 A N 0.749 123.548 122.820 -0.034 0.000 1.929 460 A HA -0.003 4.316 4.320 -0.003 0.000 0.216 460 A C 2.151 179.719 177.584 -0.026 0.000 1.176 460 A CA 1.355 53.380 52.037 -0.020 0.000 0.628 460 A CB -0.484 18.509 19.000 -0.011 0.000 0.816 460 A HN 0.316 nan 8.150 nan 0.000 0.444 461 L N -0.044 121.148 121.223 -0.052 0.000 2.046 461 L HA -0.118 4.221 4.340 -0.003 0.000 0.208 461 L C 2.403 179.222 176.870 -0.085 0.000 1.077 461 L CA 2.767 57.563 54.840 -0.072 0.000 0.747 461 L CB -1.038 40.953 42.059 -0.114 0.000 0.896 461 L HN 0.364 nan 8.230 nan 0.000 0.432 462 T N -0.549 113.949 114.554 -0.092 0.000 2.708 462 T HA -0.141 4.208 4.350 -0.003 0.000 0.266 462 T C 1.725 176.397 174.700 -0.046 0.000 1.037 462 T CA 1.480 63.522 62.100 -0.096 0.000 1.146 462 T CB -0.210 68.607 68.868 -0.085 0.000 0.865 462 T HN 0.347 nan 8.240 nan 0.000 0.435 463 E N 0.933 121.119 120.200 -0.024 0.000 2.077 463 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 463 E C 2.506 179.120 176.600 0.024 0.000 0.989 463 E CA 1.169 57.570 56.400 0.002 0.000 0.800 463 E CB -0.824 28.879 29.700 0.005 0.000 0.746 463 E HN 0.415 nan 8.360 nan 0.000 0.452 464 T N 1.205 115.774 114.554 0.024 0.000 2.684 464 T HA -0.104 4.245 4.350 -0.003 0.000 0.267 464 T C 2.105 176.853 174.700 0.080 0.000 1.036 464 T CA 1.334 63.467 62.100 0.056 0.000 1.148 464 T CB -0.182 68.711 68.868 0.041 0.000 0.863 464 T HN -0.025 nan 8.240 nan 0.000 0.436 465 V N 1.532 121.470 119.914 0.041 0.000 2.427 465 V HA -0.116 4.002 4.120 -0.003 0.000 0.248 465 V C 2.827 178.992 176.094 0.120 0.000 1.051 465 V CA 1.527 63.877 62.300 0.083 0.000 1.048 465 V CB -1.135 30.693 31.823 0.007 0.000 0.666 465 V HN 0.510 nan 8.190 nan 0.000 0.456 466 A N 0.455 123.316 122.820 0.068 0.000 1.933 466 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 466 A C 2.308 179.934 177.584 0.070 0.000 1.175 466 A CA 2.186 54.261 52.037 0.063 0.000 0.628 466 A CB -0.497 18.524 19.000 0.036 0.000 0.814 466 A HN 0.460 nan 8.150 nan 0.000 0.444 467 R N -1.304 119.244 120.500 0.081 0.000 2.066 467 R HA -0.146 4.193 4.340 -0.003 0.000 0.232 467 R C 1.925 178.283 176.300 0.097 0.000 1.131 467 R CA 2.014 58.161 56.100 0.078 0.000 0.955 467 R CB -1.158 29.192 30.300 0.083 0.000 0.851 467 R HN 0.575 nan 8.270 nan 0.000 0.432 468 Y N 1.205 121.530 120.300 0.042 0.000 2.128 468 Y HA -0.199 4.350 4.550 -0.002 0.000 0.284 468 Y C 1.566 177.493 175.900 0.045 0.000 1.154 468 Y CA 2.214 60.343 58.100 0.050 0.000 1.149 468 Y CB -0.367 38.126 38.460 0.055 0.000 0.976 468 Y HN 0.188 nan 8.280 nan 0.000 0.505 469 N N -0.518 118.196 118.700 0.023 0.000 2.223 469 N HA -0.185 4.553 4.740 -0.003 0.000 0.185 469 N C 2.136 177.594 175.510 -0.086 0.000 1.016 469 N CA 1.347 54.372 53.050 -0.042 0.000 0.863 469 N CB -0.693 37.836 38.487 0.070 0.000 0.983 469 N HN 0.370 nan 8.380 nan 0.000 0.429 470 S N 0.509 116.179 115.700 -0.051 0.000 2.382 470 S HA 0.047 4.515 4.470 -0.003 0.000 0.228 470 S C 1.875 176.424 174.600 -0.085 0.000 1.027 470 S CA 0.609 58.780 58.200 -0.048 0.000 0.991 470 S CB -0.131 63.059 63.200 -0.018 0.000 0.823 470 S HN 0.229 nan 8.310 nan 0.000 0.469 471 L N 0.827 121.970 121.223 -0.134 0.000 2.156 471 L HA -0.012 4.326 4.340 -0.003 0.000 0.208 471 L C 2.421 179.170 176.870 -0.202 0.000 1.095 471 L CA 0.639 55.388 54.840 -0.152 0.000 0.770 471 L CB -0.552 41.416 42.059 -0.152 0.000 0.914 471 L HN 0.219 nan 8.230 nan 0.000 0.439 472 V N 0.015 119.746 119.914 -0.304 0.000 2.295 472 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 472 V C 2.687 178.711 176.094 -0.116 0.000 1.049 472 V CA 2.109 64.267 62.300 -0.236 0.000 1.024 472 V CB -0.547 31.123 31.823 -0.256 0.000 0.648 472 V HN 0.616 nan 8.190 nan 0.000 0.447 473 S N 0.965 116.610 115.700 -0.091 0.000 2.402 473 S HA -0.157 4.311 4.470 -0.003 0.000 0.229 473 S C 1.982 176.556 174.600 -0.043 0.000 1.021 473 S CA 1.376 59.545 58.200 -0.050 0.000 0.974 473 S CB -0.579 62.600 63.200 -0.034 0.000 0.800 473 S HN 0.715 nan 8.310 nan 0.000 0.484 474 S N 0.566 116.235 115.700 -0.051 0.000 2.527 474 S HA 0.404 4.872 4.470 -0.003 0.000 0.222 474 S C 1.673 176.250 174.600 -0.038 0.000 0.985 474 S CA 0.505 58.682 58.200 -0.039 0.000 0.921 474 S CB -0.672 62.507 63.200 -0.036 0.000 0.772 474 S HN 1.472 nan 8.310 nan 0.000 0.529 475 G N 0.775 109.545 108.800 -0.049 0.000 2.148 475 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.254 475 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.254 475 G C -0.149 174.730 174.900 -0.035 0.000 0.981 475 G CA 0.456 45.531 45.100 -0.040 0.000 0.670 475 G HN 0.760 nan 8.290 nan 0.000 0.528 476 K N 0.184 120.560 120.400 -0.040 0.000 2.553 476 K HA 0.387 4.706 4.320 -0.003 0.000 0.250 476 K C -1.853 174.731 176.600 -0.027 0.000 0.953 476 K CA -0.804 55.467 56.287 -0.026 0.000 0.800 476 K CB 1.337 33.825 32.500 -0.020 0.000 1.243 476 K HN 0.007 nan 8.250 nan 0.000 0.435 477 D N 3.049 123.446 120.400 -0.006 0.000 2.468 477 D HA 0.038 4.677 4.640 -0.003 0.000 0.218 477 D C 0.859 177.163 176.300 0.006 0.000 1.155 477 D CA -0.155 53.857 54.000 0.020 0.000 0.924 477 D CB 1.074 41.925 40.800 0.085 0.000 1.029 477 D HN 0.587 nan 8.370 nan 0.000 0.515 478 T N 0.011 114.552 114.554 -0.021 0.000 3.085 478 T HA -0.070 4.278 4.350 -0.003 0.000 0.263 478 T C 1.048 175.685 174.700 -0.105 0.000 1.127 478 T CA 0.398 62.468 62.100 -0.049 0.000 1.103 478 T CB 0.212 69.052 68.868 -0.046 0.000 0.921 478 T HN 0.143 nan 8.240 nan 0.000 0.510 479 D N 1.016 121.340 120.400 -0.126 0.000 2.106 479 D HA 0.118 4.756 4.640 -0.003 0.000 0.203 479 D C 0.859 176.776 176.300 -0.637 0.000 0.977 479 D CA 0.953 54.738 54.000 -0.358 0.000 0.844 479 D CB -0.135 40.522 40.800 -0.238 0.000 1.002 479 D HN 0.535 nan 8.370 nan 0.000 0.461 480 F N -0.094 119.872 119.950 0.027 0.000 2.781 480 F HA 0.223 4.749 4.527 -0.003 0.000 0.322 480 F C 0.084 175.891 175.800 0.011 0.000 1.108 480 F CA -0.265 57.744 58.000 0.015 0.000 1.179 480 F CB 0.496 39.494 39.000 -0.002 0.000 1.072 480 F HN -0.259 nan 8.300 nan 0.000 0.545 481 E N 0.733 120.999 120.200 0.109 0.000 2.586 481 E HA -0.290 4.058 4.350 -0.003 0.000 0.259 481 E C 0.560 177.209 176.600 0.081 0.000 1.107 481 E CA 0.177 56.620 56.400 0.072 0.000 0.754 481 E CB -1.046 28.683 29.700 0.048 0.000 1.335 481 E HN 0.473 nan 8.360 nan 0.000 0.411 482 R N 1.781 122.346 120.500 0.109 0.000 2.458 482 R HA 0.038 4.376 4.340 -0.003 0.000 0.303 482 R C -1.270 175.066 176.300 0.059 0.000 1.013 482 R CA -0.664 55.487 56.100 0.086 0.000 1.026 482 R CB 0.590 30.963 30.300 0.121 0.000 0.948 482 R HN -0.077 nan 8.270 nan 0.000 0.417 483 P HA -0.028 nan 4.420 nan 0.000 0.245 483 P C -0.814 176.498 177.300 0.021 0.000 1.206 483 P CA 0.583 63.697 63.100 0.023 0.000 0.781 483 P CB 0.246 31.955 31.700 0.014 0.000 0.994 484 N N 0.736 119.454 118.700 0.031 0.000 2.430 484 N HA 0.255 4.994 4.740 -0.003 0.000 0.290 484 N C -1.467 174.072 175.510 0.049 0.000 1.063 484 N CA -0.411 52.656 53.050 0.028 0.000 0.883 484 N CB 1.507 40.007 38.487 0.021 0.000 1.465 484 N HN -0.125 nan 8.380 nan 0.000 0.493 485 L N 5.580 126.826 121.223 0.038 0.000 2.462 485 L HA 0.428 4.766 4.340 -0.003 0.000 0.255 485 L C -1.383 175.508 176.870 0.034 0.000 1.076 485 L CA -1.101 53.768 54.840 0.047 0.000 0.920 485 L CB 1.764 43.807 42.059 -0.027 0.000 1.214 485 L HN 0.429 nan 8.230 nan 0.000 0.472 486 P HA 0.092 nan 4.420 nan 0.000 0.226 486 P C 0.148 177.478 177.300 0.050 0.000 1.161 486 P CA 0.465 63.592 63.100 0.045 0.000 0.804 486 P CB 0.735 32.460 31.700 0.041 0.000 0.829 487 R N -0.709 119.840 120.500 0.082 0.000 2.668 487 R HA 0.669 5.007 4.340 -0.003 0.000 0.272 487 R C -0.968 175.408 176.300 0.126 0.000 1.019 487 R CA -0.755 55.398 56.100 0.087 0.000 0.894 487 R CB 2.226 32.584 30.300 0.097 0.000 1.228 487 R HN -0.072 nan 8.270 nan 0.000 0.460 488 A N 2.824 125.703 122.820 0.098 0.000 2.340 488 A HA 0.448 4.767 4.320 -0.003 0.000 0.268 488 A C -0.035 177.656 177.584 0.178 0.000 1.100 488 A CA -0.489 51.624 52.037 0.126 0.000 0.803 488 A CB 0.304 19.351 19.000 0.077 0.000 1.043 488 A HN 0.629 nan 8.150 nan 0.000 0.488 489 L N 2.862 124.231 121.223 0.244 0.000 2.389 489 L HA 0.292 4.631 4.340 -0.003 0.000 0.265 489 L C 0.731 177.766 176.870 0.275 0.000 1.167 489 L CA 0.051 55.051 54.840 0.266 0.000 1.045 489 L CB -0.761 41.483 42.059 0.308 0.000 1.351 489 L HN 1.010 nan 8.230 nan 0.000 0.419 490 N N 0.502 119.304 118.700 0.169 0.000 2.162 490 N HA 0.035 4.774 4.740 -0.003 0.000 0.232 490 N C -0.200 175.325 175.510 0.026 0.000 1.361 490 N CA -0.443 52.685 53.050 0.130 0.000 0.786 490 N CB 0.839 39.399 38.487 0.122 0.000 1.290 490 N HN 0.457 nan 8.380 nan 0.000 0.505 491 E N 1.328 121.517 120.200 -0.019 0.000 2.133 491 E HA 0.437 4.785 4.350 -0.003 0.000 0.274 491 E C 0.791 177.323 176.600 -0.114 0.000 0.930 491 E CA 0.149 56.525 56.400 -0.039 0.000 0.770 491 E CB 1.266 30.970 29.700 0.007 0.000 1.104 491 E HN 0.354 nan 8.360 nan 0.000 0.403 492 G N 4.639 113.367 108.800 -0.120 0.000 2.550 492 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.277 492 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.277 492 G C -0.072 174.639 174.900 -0.315 0.000 1.190 492 G CA 0.122 45.134 45.100 -0.146 0.000 0.971 492 G HN 0.630 nan 8.290 nan 0.000 0.559 493 N N -0.290 118.236 118.700 -0.290 0.000 2.458 493 N HA 0.677 5.415 4.740 -0.003 0.000 0.271 493 N C -0.646 174.486 175.510 -0.629 0.000 1.210 493 N CA -0.195 52.596 53.050 -0.431 0.000 0.978 493 N CB 0.521 38.801 38.487 -0.346 0.000 1.206 493 N HN 0.470 nan 8.380 nan 0.000 0.536 494 Y N -0.207 119.885 120.300 -0.347 0.000 2.487 494 Y HA 0.481 5.030 4.550 -0.003 0.000 0.337 494 Y C -0.619 174.901 175.900 -0.634 0.000 1.076 494 Y CA -0.538 57.369 58.100 -0.322 0.000 1.115 494 Y CB 1.076 39.426 38.460 -0.183 0.000 1.235 494 Y HN 0.373 nan 8.280 nan 0.000 0.468 495 Y N 0.207 120.351 120.300 -0.260 0.000 2.512 495 Y HA 0.780 5.328 4.550 -0.003 0.000 0.348 495 Y C -0.388 175.237 175.900 -0.457 0.000 0.990 495 Y CA -1.383 56.448 58.100 -0.448 0.000 1.033 495 Y CB 2.109 40.029 38.460 -0.899 0.000 1.259 495 Y HN 0.645 nan 8.280 nan 0.000 0.461 496 A N 2.918 125.678 122.820 -0.099 0.000 2.371 496 A HA 0.878 5.196 4.320 -0.003 0.000 0.311 496 A C -1.380 176.277 177.584 0.122 0.000 1.068 496 A CA -0.663 51.379 52.037 0.007 0.000 0.744 496 A CB 0.782 19.790 19.000 0.014 0.000 1.239 496 A HN 0.716 nan 8.150 nan 0.000 0.435 497 I N 1.704 122.383 120.570 0.182 0.000 2.439 497 I HA 0.252 4.420 4.170 -0.003 0.000 0.283 497 I C 0.099 176.236 176.117 0.034 0.000 1.023 497 I CA -0.257 61.119 61.300 0.126 0.000 1.100 497 I CB 1.858 39.910 38.000 0.087 0.000 1.238 497 I HN 0.814 nan 8.210 nan 0.000 0.445 498 E N 6.347 126.503 120.200 -0.075 0.000 2.344 498 E HA 0.362 4.711 4.350 -0.003 0.000 0.270 498 E C -0.966 175.464 176.600 -0.284 0.000 1.021 498 E CA -0.297 55.831 56.400 -0.452 0.000 0.887 498 E CB 1.066 30.489 29.700 -0.462 0.000 0.997 498 E HN 0.477 nan 8.360 nan 0.000 0.429 499 V N 0.890 120.629 119.914 -0.291 0.000 3.040 499 V HA 0.820 4.939 4.120 -0.003 0.000 0.312 499 V C -0.355 175.645 176.094 -0.157 0.000 1.115 499 V CA -0.682 61.513 62.300 -0.175 0.000 0.998 499 V CB 1.955 33.712 31.823 -0.109 0.000 1.042 499 V HN 0.663 nan 8.190 nan 0.000 0.433 500 T N 2.263 116.746 114.554 -0.118 0.000 2.802 500 T HA 0.668 5.017 4.350 -0.003 0.000 0.311 500 T C -3.132 171.527 174.700 -0.068 0.000 1.405 500 T CA -1.029 61.006 62.100 -0.108 0.000 1.016 500 T CB 2.444 71.221 68.868 -0.152 0.000 1.352 500 T HN 0.732 nan 8.240 nan 0.000 0.498 501 P HA 0.574 nan 4.420 nan 0.000 0.276 501 P C -0.919 176.433 177.300 0.087 0.000 1.244 501 P CA -0.078 63.045 63.100 0.038 0.000 0.801 501 P CB 0.809 32.586 31.700 0.127 0.000 1.006 502 G N -0.246 108.611 108.800 0.096 0.000 2.733 502 G HA2 0.461 4.419 3.960 -0.003 0.000 0.297 502 G HA3 0.461 4.419 3.960 -0.003 0.000 0.297 502 G C -1.237 173.711 174.900 0.081 0.000 1.422 502 G CA -0.564 44.611 45.100 0.124 0.000 0.942 502 G HN 0.307 nan 8.290 nan 0.000 0.510 503 V N 0.965 120.932 119.914 0.087 0.000 2.585 503 V HA 0.232 4.351 4.120 -0.003 0.000 0.296 503 V C 0.928 177.077 176.094 0.092 0.000 1.035 503 V CA 0.699 63.013 62.300 0.022 0.000 1.084 503 V CB 1.053 32.872 31.823 -0.007 0.000 0.953 503 V HN 1.037 nan 8.190 nan 0.000 0.483 504 H N 2.407 121.469 119.070 -0.013 0.000 2.312 504 H HA 0.311 4.865 4.556 -0.003 0.000 0.215 504 H C 0.204 175.626 175.328 0.156 0.000 0.870 504 H CA 0.509 56.610 56.048 0.088 0.000 0.982 504 H CB 0.629 30.502 29.762 0.185 0.000 1.330 504 H HN 0.766 nan 8.280 nan 0.000 0.399 505 H N -0.129 118.984 119.070 0.072 0.000 2.894 505 H HA 0.437 4.992 4.556 -0.003 0.000 0.367 505 H C -1.186 174.091 175.328 -0.084 0.000 1.144 505 H CA -0.279 55.738 56.048 -0.051 0.000 1.180 505 H CB 1.543 31.321 29.762 0.027 0.000 1.758 505 H HN 0.244 nan 8.280 nan 0.000 0.541 506 T N 3.516 117.806 114.554 -0.440 0.000 2.929 506 T HA 0.190 4.539 4.350 -0.003 0.000 0.331 506 T C 0.835 175.474 174.700 -0.102 0.000 1.120 506 T CA -0.841 61.035 62.100 -0.374 0.000 0.973 506 T CB 0.499 68.803 68.868 -0.939 0.000 1.036 506 T HN 0.504 nan 8.240 nan 0.000 0.502 507 M N 2.470 122.171 119.600 0.168 0.000 2.460 507 M HA 0.213 4.692 4.480 -0.003 0.000 0.263 507 M C 1.590 178.018 176.300 0.214 0.000 1.071 507 M CA 0.527 55.993 55.300 0.277 0.000 1.096 507 M CB -0.451 32.312 32.600 0.272 0.000 1.408 507 M HN 0.811 nan 8.290 nan 0.000 0.463 508 G N -1.075 107.844 108.800 0.199 0.000 2.557 508 G HA2 0.614 4.573 3.960 -0.003 0.000 0.292 508 G HA3 0.614 4.573 3.960 -0.003 0.000 0.292 508 G C 0.073 175.067 174.900 0.157 0.000 1.237 508 G CA -0.098 45.112 45.100 0.183 0.000 0.978 508 G HN 0.526 nan 8.290 nan 0.000 0.498 509 G N -2.412 106.453 108.800 0.108 0.000 2.368 509 G HA2 0.410 4.368 3.960 -0.003 0.000 0.269 509 G HA3 0.410 4.368 3.960 -0.003 0.000 0.269 509 G C -0.934 173.980 174.900 0.025 0.000 1.291 509 G CA 0.054 45.200 45.100 0.076 0.000 0.903 509 G HN 1.407 nan 8.290 nan 0.000 0.483 510 V N 1.821 121.738 119.914 0.006 0.000 2.655 510 V HA 0.479 4.597 4.120 -0.003 0.000 0.300 510 V C 0.985 177.063 176.094 -0.027 0.000 1.044 510 V CA -0.042 62.249 62.300 -0.014 0.000 1.095 510 V CB 0.631 32.443 31.823 -0.018 0.000 0.952 510 V HN 0.606 nan 8.190 nan 0.000 0.485 511 M N 8.173 127.755 119.600 -0.029 0.000 2.227 511 M HA 0.367 4.846 4.480 -0.003 0.000 0.349 511 M C -0.266 176.008 176.300 -0.044 0.000 1.443 511 M CA 0.404 55.683 55.300 -0.034 0.000 1.110 511 M CB 0.268 32.852 32.600 -0.026 0.000 1.773 511 M HN 0.645 nan 8.290 nan 0.000 0.463 512 I N -0.274 120.265 120.570 -0.053 0.000 2.846 512 I HA 0.682 4.850 4.170 -0.003 0.000 0.307 512 I C -0.675 175.430 176.117 -0.021 0.000 1.053 512 I CA -1.157 60.117 61.300 -0.043 0.000 1.050 512 I CB 1.907 39.878 38.000 -0.047 0.000 1.239 512 I HN 0.526 nan 8.210 nan 0.000 0.439 513 D N 0.859 121.263 120.400 0.007 0.000 2.539 513 D HA 0.199 4.837 4.640 -0.003 0.000 0.276 513 D C 1.125 177.477 176.300 0.088 0.000 1.206 513 D CA -0.018 54.002 54.000 0.033 0.000 1.081 513 D CB 0.413 41.227 40.800 0.024 0.000 1.142 513 D HN 0.762 nan 8.370 nan 0.000 0.595 514 T N -3.388 111.223 114.554 0.095 0.000 3.098 514 T HA -0.051 4.298 4.350 -0.003 0.000 0.266 514 T C 0.991 175.767 174.700 0.126 0.000 1.145 514 T CA 0.624 62.800 62.100 0.127 0.000 1.092 514 T CB -0.353 68.562 68.868 0.078 0.000 0.908 514 T HN 0.395 nan 8.240 nan 0.000 0.526 515 K N 0.832 121.308 120.400 0.126 0.000 2.397 515 K HA 0.599 4.918 4.320 -0.003 0.000 0.202 515 K C 1.046 177.782 176.600 0.227 0.000 1.022 515 K CA 0.247 56.623 56.287 0.148 0.000 1.141 515 K CB 0.299 32.884 32.500 0.142 0.000 0.857 515 K HN 0.347 nan 8.250 nan 0.000 0.514 516 A N 1.478 124.439 122.820 0.235 0.000 2.887 516 A HA -0.225 4.093 4.320 -0.003 0.000 0.257 516 A C -0.327 177.384 177.584 0.211 0.000 1.372 516 A CA 0.982 53.176 52.037 0.262 0.000 0.879 516 A CB -1.932 17.263 19.000 0.324 0.000 1.082 516 A HN 0.513 nan 8.150 nan 0.000 0.703 517 E N -0.113 120.122 120.200 0.059 0.000 2.289 517 E HA 0.432 4.780 4.350 -0.003 0.000 0.278 517 E C 0.151 176.661 176.600 -0.149 0.000 1.032 517 E CA -0.510 55.770 56.400 -0.200 0.000 0.854 517 E CB 1.443 31.020 29.700 -0.205 0.000 1.046 517 E HN 0.303 nan 8.360 nan 0.000 0.409 518 V N 4.801 124.594 119.914 -0.201 0.000 2.637 518 V HA 0.061 4.180 4.120 -0.003 0.000 0.296 518 V C 0.312 176.337 176.094 -0.114 0.000 1.046 518 V CA 0.512 62.736 62.300 -0.126 0.000 1.066 518 V CB 0.420 32.171 31.823 -0.120 0.000 0.968 518 V HN 0.662 nan 8.190 nan 0.000 0.483 519 M N 4.286 123.841 119.600 -0.075 0.000 2.664 519 M HA 0.460 4.938 4.480 -0.003 0.000 0.314 519 M C -0.059 176.211 176.300 -0.049 0.000 1.200 519 M CA -0.772 54.492 55.300 -0.060 0.000 0.916 519 M CB 1.992 34.566 32.600 -0.043 0.000 1.717 519 M HN 0.821 nan 8.290 nan 0.000 0.470 520 N N 0.868 119.543 118.700 -0.042 0.000 2.476 520 N HA 0.441 5.180 4.740 -0.003 0.000 0.287 520 N C 0.449 175.943 175.510 -0.027 0.000 1.262 520 N CA -0.383 52.646 53.050 -0.035 0.000 0.980 520 N CB 0.113 38.580 38.487 -0.033 0.000 1.163 520 N HN 0.690 nan 8.380 nan 0.000 0.592 521 A N -0.850 121.956 122.820 -0.024 0.000 2.067 521 A HA -0.070 4.249 4.320 -0.003 0.000 0.219 521 A C 1.471 179.045 177.584 -0.016 0.000 1.158 521 A CA 0.930 52.955 52.037 -0.020 0.000 0.661 521 A CB -0.601 18.387 19.000 -0.020 0.000 0.801 521 A HN 0.674 nan 8.150 nan 0.000 0.452 522 K N -0.969 119.421 120.400 -0.017 0.000 2.458 522 K HA 0.216 4.534 4.320 -0.003 0.000 0.194 522 K C 0.754 177.347 176.600 -0.012 0.000 1.024 522 K CA 0.639 56.918 56.287 -0.013 0.000 1.108 522 K CB -0.106 32.386 32.500 -0.013 0.000 0.846 522 K HN 0.435 nan 8.250 nan 0.000 0.518 523 K N 0.928 121.319 120.400 -0.015 0.000 3.230 523 K HA -0.223 4.096 4.320 -0.003 0.000 0.285 523 K C -0.284 176.306 176.600 -0.017 0.000 1.196 523 K CA 1.572 57.851 56.287 -0.014 0.000 0.838 523 K CB -2.916 29.579 32.500 -0.008 0.000 1.262 523 K HN 0.492 nan 8.250 nan 0.000 0.492 524 Q N -0.461 119.326 119.800 -0.021 0.000 2.245 524 Q HA 0.666 5.005 4.340 -0.003 0.000 0.256 524 Q C 0.312 176.289 176.000 -0.039 0.000 0.942 524 Q CA -0.902 54.886 55.803 -0.024 0.000 0.896 524 Q CB 2.318 31.044 28.738 -0.020 0.000 1.272 524 Q HN 0.273 nan 8.270 nan 0.000 0.442 525 V N 2.982 122.870 119.914 -0.044 0.000 2.715 525 V HA 0.068 4.187 4.120 -0.003 0.000 0.299 525 V C 0.107 176.150 176.094 -0.085 0.000 1.054 525 V CA 0.162 62.416 62.300 -0.077 0.000 1.077 525 V CB 0.513 32.290 31.823 -0.076 0.000 0.972 525 V HN 0.613 nan 8.190 nan 0.000 0.484 526 I N 6.824 127.320 120.570 -0.123 0.000 2.291 526 I HA 0.279 4.448 4.170 -0.003 0.000 0.290 526 I C -2.231 173.780 176.117 -0.177 0.000 1.050 526 I CA -1.768 59.463 61.300 -0.116 0.000 1.245 526 I CB 1.238 39.172 38.000 -0.109 0.000 1.405 526 I HN 0.461 nan 8.210 nan 0.000 0.478 527 P HA 0.084 nan 4.420 nan 0.000 0.263 527 P C 0.914 178.044 177.300 -0.284 0.000 1.195 527 P CA 0.614 63.614 63.100 -0.167 0.000 0.762 527 P CB 0.732 32.471 31.700 0.065 0.000 0.799 528 G N 2.004 110.361 108.800 -0.739 0.000 2.217 528 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.246 528 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.246 528 G C -0.313 174.406 174.900 -0.301 0.000 0.990 528 G CA -0.175 44.605 45.100 -0.534 0.000 0.627 528 G HN 0.580 nan 8.290 nan 0.000 0.522 529 L N 1.266 122.233 121.223 -0.427 0.000 2.282 529 L HA 0.845 5.183 4.340 -0.003 0.000 0.288 529 L C -0.587 175.982 176.870 -0.501 0.000 1.033 529 L CA -1.619 53.054 54.840 -0.278 0.000 0.807 529 L CB 0.677 42.635 42.059 -0.169 0.000 1.209 529 L HN 0.148 nan 8.230 nan 0.000 0.423 530 Y N 2.636 122.902 120.300 -0.057 0.000 2.562 530 Y HA 0.830 5.379 4.550 -0.002 0.000 0.343 530 Y C 0.575 176.468 175.900 -0.012 0.000 1.025 530 Y CA -0.638 57.442 58.100 -0.033 0.000 1.082 530 Y CB 2.476 40.924 38.460 -0.020 0.000 1.264 530 Y HN 0.648 nan 8.280 nan 0.000 0.478 531 G N 0.102 108.991 108.800 0.148 0.000 2.701 531 G HA2 0.721 4.680 3.960 -0.003 0.000 0.300 531 G HA3 0.721 4.680 3.960 -0.003 0.000 0.300 531 G C -1.959 172.994 174.900 0.089 0.000 1.410 531 G CA -0.802 44.348 45.100 0.084 0.000 1.014 531 G HN 0.791 nan 8.290 nan 0.000 0.509 532 A N 0.646 123.515 122.820 0.081 0.000 2.459 532 A HA 1.063 5.381 4.320 -0.003 0.000 0.296 532 A C 0.421 178.053 177.584 0.079 0.000 1.039 532 A CA 0.434 52.529 52.037 0.097 0.000 0.698 532 A CB 1.361 20.456 19.000 0.157 0.000 1.261 532 A HN 2.710 nan 8.150 nan 0.000 0.405 533 G N 0.887 109.726 108.800 0.064 0.000 2.512 533 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.210 533 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.210 533 G C 0.672 175.609 174.900 0.063 0.000 1.295 533 G CA 0.482 45.637 45.100 0.091 0.000 0.934 533 G HN 1.185 nan 8.290 nan 0.000 0.554 534 E N -0.722 119.522 120.200 0.073 0.000 2.331 534 E HA -0.027 4.321 4.350 -0.003 0.000 0.199 534 E C 2.448 179.042 176.600 -0.009 0.000 1.008 534 E CA 1.446 57.850 56.400 0.006 0.000 0.843 534 E CB -0.098 29.528 29.700 -0.124 0.000 0.761 534 E HN 0.662 nan 8.360 nan 0.000 0.507 535 V N 1.057 120.981 119.914 0.017 0.000 2.913 535 V HA -0.112 4.007 4.120 -0.003 0.000 0.260 535 V C 1.118 177.225 176.094 0.021 0.000 1.098 535 V CA 1.599 63.918 62.300 0.031 0.000 1.121 535 V CB -0.389 31.453 31.823 0.032 0.000 0.714 535 V HN 0.442 nan 8.190 nan 0.000 0.487 536 T N -1.593 112.957 114.554 -0.005 0.000 2.918 536 T HA 0.662 5.011 4.350 -0.003 0.000 0.283 536 T C 0.087 174.773 174.700 -0.023 0.000 1.001 536 T CA -0.000 62.076 62.100 -0.040 0.000 1.041 536 T CB 1.604 70.395 68.868 -0.128 0.000 1.028 536 T HN 0.410 nan 8.240 nan 0.000 0.511 537 G N -1.763 107.019 108.800 -0.029 0.000 2.498 537 G HA2 0.610 4.568 3.960 -0.003 0.000 0.312 537 G HA3 0.610 4.568 3.960 -0.003 0.000 0.312 537 G C 0.626 175.494 174.900 -0.054 0.000 1.230 537 G CA -0.483 44.618 45.100 0.001 0.000 0.968 537 G HN 1.790 nan 8.290 nan 0.000 0.481 538 G N -1.261 107.514 108.800 -0.043 0.000 2.238 538 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.217 538 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.217 538 G C 1.157 175.971 174.900 -0.144 0.000 0.996 538 G CA 0.718 45.774 45.100 -0.074 0.000 0.632 538 G HN 1.148 nan 8.290 nan 0.000 0.503 539 V N 0.282 120.042 119.914 -0.257 0.000 2.379 539 V HA 0.049 4.167 4.120 -0.003 0.000 0.243 539 V C 2.081 177.906 176.094 -0.449 0.000 1.035 539 V CA 2.557 64.611 62.300 -0.410 0.000 1.035 539 V CB -0.528 30.896 31.823 -0.666 0.000 0.673 539 V HN 0.568 nan 8.190 nan 0.000 0.457 540 H N -0.465 118.572 119.070 -0.055 0.000 2.562 540 H HA 0.452 5.006 4.556 -0.003 0.000 0.267 540 H C 1.483 176.739 175.328 -0.120 0.000 0.959 540 H CA 0.505 56.502 56.048 -0.085 0.000 1.204 540 H CB 0.304 30.020 29.762 -0.076 0.000 1.430 540 H HN 0.532 nan 8.280 nan 0.000 0.545 541 G N 0.856 109.631 108.800 -0.043 0.000 2.528 541 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.262 541 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.262 541 G C 1.099 175.814 174.900 -0.308 0.000 1.200 541 G CA 0.167 45.179 45.100 -0.146 0.000 0.951 541 G HN 0.518 nan 8.290 nan 0.000 0.566 542 A N -0.073 122.419 122.820 -0.547 0.000 2.218 542 A HA 0.452 4.770 4.320 -0.003 0.000 0.209 542 A C 0.937 178.278 177.584 -0.405 0.000 1.168 542 A CA 1.631 53.061 52.037 -1.012 0.000 0.804 542 A CB -0.250 18.162 19.000 -0.981 0.000 0.834 542 A HN 0.799 nan 8.150 nan 0.000 0.482 543 N N -0.702 117.867 118.700 -0.218 0.000 2.710 543 N HA 0.413 5.152 4.740 -0.003 0.000 0.257 543 N C -1.245 174.161 175.510 -0.172 0.000 1.327 543 N CA -0.602 52.367 53.050 -0.135 0.000 0.861 543 N CB 1.672 40.094 38.487 -0.109 0.000 1.532 543 N HN 0.422 nan 8.380 nan 0.000 0.499 544 R N -0.254 120.065 120.500 -0.301 0.000 2.873 544 R HA 0.752 5.091 4.340 -0.003 0.000 0.264 544 R C -0.933 175.125 176.300 -0.404 0.000 1.026 544 R CA -0.758 55.108 56.100 -0.389 0.000 1.002 544 R CB 1.073 30.989 30.300 -0.640 0.000 1.174 544 R HN 0.368 nan 8.270 nan 0.000 0.488 545 L N 1.121 122.156 121.223 -0.313 0.000 2.322 545 L HA 0.545 4.883 4.340 -0.003 0.000 0.281 545 L C 0.514 177.239 176.870 -0.242 0.000 1.014 545 L CA -1.239 53.458 54.840 -0.238 0.000 0.815 545 L CB 2.091 44.075 42.059 -0.126 0.000 1.247 545 L HN 0.989 nan 8.230 nan 0.000 0.421 546 G N 0.575 109.248 108.800 -0.210 0.000 2.305 546 G HA2 0.363 4.321 3.960 -0.003 0.000 0.243 546 G HA3 0.363 4.321 3.960 -0.003 0.000 0.243 546 G C 0.951 175.816 174.900 -0.059 0.000 1.288 546 G CA 0.690 45.711 45.100 -0.133 0.000 0.901 546 G HN 1.050 nan 8.290 nan 0.000 0.516 547 G N 2.227 111.013 108.800 -0.024 0.000 2.195 547 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.246 547 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.246 547 G C 1.179 176.100 174.900 0.034 0.000 0.984 547 G CA 0.607 45.724 45.100 0.027 0.000 0.633 547 G HN 0.649 nan 8.290 nan 0.000 0.525 548 N N 0.610 119.305 118.700 -0.009 0.000 2.416 548 N HA 0.289 5.027 4.740 -0.003 0.000 0.177 548 N C 2.417 178.006 175.510 0.132 0.000 1.036 548 N CA 1.467 54.559 53.050 0.071 0.000 0.901 548 N CB -0.338 38.210 38.487 0.101 0.000 0.976 548 N HN 0.684 nan 8.380 nan 0.000 0.444 549 A N 1.003 123.814 122.820 -0.015 0.000 1.898 549 A HA -0.026 4.293 4.320 -0.003 0.000 0.216 549 A C 1.999 179.674 177.584 0.152 0.000 1.181 549 A CA 0.762 52.835 52.037 0.060 0.000 0.620 549 A CB -0.313 18.651 19.000 -0.060 0.000 0.819 549 A HN 0.098 nan 8.150 nan 0.000 0.442 550 I N -0.367 120.275 120.570 0.121 0.000 2.315 550 I HA -0.137 4.032 4.170 -0.003 0.000 0.248 550 I C 2.678 178.885 176.117 0.150 0.000 1.117 550 I CA 1.627 63.009 61.300 0.137 0.000 1.404 550 I CB -1.267 36.806 38.000 0.121 0.000 1.071 550 I HN 0.371 nan 8.210 nan 0.000 0.419 551 S N 0.830 116.616 115.700 0.144 0.000 2.359 551 S HA -0.266 4.203 4.470 -0.003 0.000 0.224 551 S C 1.883 176.591 174.600 0.181 0.000 1.035 551 S CA 2.169 60.455 58.200 0.144 0.000 1.018 551 S CB -0.267 63.011 63.200 0.130 0.000 0.876 551 S HN 0.495 nan 8.310 nan 0.000 0.448 552 D N 1.439 121.982 120.400 0.238 0.000 2.092 552 D HA -0.148 4.491 4.640 -0.003 0.000 0.193 552 D C 1.982 178.482 176.300 0.334 0.000 0.994 552 D CA 1.931 56.132 54.000 0.335 0.000 0.828 552 D CB -0.601 40.386 40.800 0.312 0.000 0.963 552 D HN 0.679 nan 8.370 nan 0.000 0.450 553 I N -1.950 118.770 120.570 0.250 0.000 2.315 553 I HA -0.162 4.006 4.170 -0.003 0.000 0.248 553 I C 1.875 178.123 176.117 0.218 0.000 1.117 553 I CA 0.701 62.137 61.300 0.227 0.000 1.404 553 I CB -0.348 37.767 38.000 0.191 0.000 1.071 553 I HN -0.081 nan 8.210 nan 0.000 0.419 554 I N 1.841 122.533 120.570 0.204 0.000 2.233 554 I HA -0.161 4.007 4.170 -0.003 0.000 0.243 554 I C 2.658 178.849 176.117 0.124 0.000 1.093 554 I CA 1.524 62.953 61.300 0.214 0.000 1.380 554 I CB -1.820 36.320 38.000 0.233 0.000 1.067 554 I HN 0.282 nan 8.210 nan 0.000 0.413 555 T N 1.253 115.848 114.554 0.070 0.000 2.674 555 T HA -0.137 4.212 4.350 -0.003 0.000 0.265 555 T C 1.824 176.408 174.700 -0.193 0.000 1.039 555 T CA 1.575 63.616 62.100 -0.098 0.000 1.150 555 T CB -0.376 68.382 68.868 -0.183 0.000 0.864 555 T HN 0.092 nan 8.240 nan 0.000 0.427 556 F N 1.178 121.129 119.950 0.002 0.000 2.259 556 F HA 0.153 4.678 4.527 -0.002 0.000 0.298 556 F C 2.594 178.400 175.800 0.010 0.000 1.088 556 F CA 0.671 58.667 58.000 -0.005 0.000 1.358 556 F CB -0.848 38.154 39.000 0.003 0.000 1.040 556 F HN 0.217 nan 8.300 nan 0.000 0.505 557 G N -0.197 108.713 108.800 0.183 0.000 2.421 557 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.216 557 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.216 557 G C 1.787 176.716 174.900 0.048 0.000 1.171 557 G CA 0.691 45.871 45.100 0.134 0.000 0.775 557 G HN 0.244 nan 8.290 nan 0.000 0.543 558 R N -0.207 120.267 120.500 -0.043 0.000 2.096 558 R HA -0.011 4.328 4.340 -0.003 0.000 0.235 558 R C 2.470 178.656 176.300 -0.190 0.000 1.127 558 R CA 1.421 57.380 56.100 -0.237 0.000 0.968 558 R CB -0.353 29.556 30.300 -0.652 0.000 0.861 558 R HN 0.369 nan 8.270 nan 0.000 0.440 559 L N 0.724 121.863 121.223 -0.139 0.000 2.056 559 L HA -0.002 4.337 4.340 -0.003 0.000 0.207 559 L C 2.266 179.095 176.870 -0.068 0.000 1.078 559 L CA 2.173 56.954 54.840 -0.098 0.000 0.749 559 L CB -0.750 41.240 42.059 -0.116 0.000 0.901 559 L HN 0.192 nan 8.230 nan 0.000 0.433 560 A N -0.202 122.600 122.820 -0.029 0.000 1.908 560 A HA -0.073 4.245 4.320 -0.003 0.000 0.218 560 A C 2.344 179.790 177.584 -0.230 0.000 1.181 560 A CA 1.619 53.597 52.037 -0.098 0.000 0.627 560 A CB -1.666 17.347 19.000 0.022 0.000 0.818 560 A HN 0.561 nan 8.150 nan 0.000 0.445 561 G N -0.583 108.143 108.800 -0.123 0.000 2.418 561 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.217 561 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.217 561 G C 1.452 176.281 174.900 -0.118 0.000 1.158 561 G CA 0.941 45.978 45.100 -0.105 0.000 0.771 561 G HN 0.653 nan 8.290 nan 0.000 0.545 562 E N 0.192 120.326 120.200 -0.109 0.000 2.072 562 E HA -0.087 4.262 4.350 -0.003 0.000 0.191 562 E C 2.483 179.033 176.600 -0.083 0.000 0.985 562 E CA 0.739 57.089 56.400 -0.083 0.000 0.801 562 E CB -0.032 29.617 29.700 -0.086 0.000 0.750 562 E HN 0.319 nan 8.360 nan 0.000 0.452 563 E N 0.649 120.775 120.200 -0.123 0.000 2.077 563 E HA -0.143 4.206 4.350 -0.003 0.000 0.193 563 E C 2.031 178.533 176.600 -0.163 0.000 0.989 563 E CA 0.950 57.294 56.400 -0.092 0.000 0.800 563 E CB -0.181 29.495 29.700 -0.040 0.000 0.746 563 E HN 0.205 nan 8.360 nan 0.000 0.452 564 A N 1.296 123.839 122.820 -0.462 0.000 1.969 564 A HA -0.033 4.285 4.320 -0.003 0.000 0.218 564 A C 2.379 179.954 177.584 -0.016 0.000 1.169 564 A CA 1.780 53.602 52.037 -0.359 0.000 0.635 564 A CB -0.406 18.313 19.000 -0.468 0.000 0.810 564 A HN 0.254 nan 8.150 nan 0.000 0.445 565 A N -0.370 122.431 122.820 -0.033 0.000 1.930 565 A HA 0.089 4.407 4.320 -0.003 0.000 0.217 565 A C 2.374 179.987 177.584 0.048 0.000 1.175 565 A CA 2.514 54.564 52.037 0.020 0.000 0.627 565 A CB -0.813 18.190 19.000 0.004 0.000 0.815 565 A HN 0.652 nan 8.150 nan 0.000 0.443 566 K N -1.052 119.379 120.400 0.051 0.000 2.057 566 K HA -0.152 4.167 4.320 -0.003 0.000 0.206 566 K C 2.014 178.678 176.600 0.106 0.000 1.050 566 K CA 1.628 57.954 56.287 0.065 0.000 0.935 566 K CB -1.316 31.221 32.500 0.062 0.000 0.715 566 K HN 0.713 nan 8.250 nan 0.000 0.439 567 Y N 0.702 121.032 120.300 0.051 0.000 2.128 567 Y HA 0.041 4.590 4.550 -0.002 0.000 0.284 567 Y C 0.709 176.651 175.900 0.070 0.000 1.154 567 Y CA 1.702 59.856 58.100 0.090 0.000 1.149 567 Y CB 0.320 38.889 38.460 0.181 0.000 0.976 567 Y HN 0.373 nan 8.280 nan 0.000 0.505 568 S N 0.000 115.792 115.700 0.153 0.000 2.498 568 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 568 S CA 0.000 58.244 58.200 0.073 0.000 1.107 568 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517