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 1e39_1_A 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 YIQAAPTLSV 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 0.000 177.735 177.584 0.251 0.000 1.274 1 A CA 0.000 52.169 52.037 0.221 0.000 0.836 1 A CB 0.000 19.134 19.000 0.224 0.000 0.831 2 D N -0.016 120.458 120.400 0.125 0.000 2.379 2 D HA 0.132 4.772 4.640 -0.000 0.000 0.208 2 D C -0.034 176.279 176.300 0.021 0.000 1.065 2 D CA 1.174 55.254 54.000 0.134 0.000 0.848 2 D CB 0.298 41.156 40.800 0.096 0.000 0.949 2 D HN 0.662 nan 8.370 nan 0.000 0.509 3 N N -1.342 117.195 118.700 -0.271 0.000 2.927 3 N HA 0.102 4.841 4.740 -0.000 0.000 0.248 3 N C 0.102 175.113 175.510 -0.832 0.000 1.443 3 N CA -0.724 52.029 53.050 -0.495 0.000 0.870 3 N CB 0.954 39.353 38.487 -0.146 0.000 1.444 3 N HN -0.281 nan 8.380 nan 0.000 0.519 4 L N -0.385 120.442 121.223 -0.660 0.000 2.083 4 L HA -0.061 4.278 4.340 -0.000 0.000 0.209 4 L C 2.121 179.002 176.870 0.018 0.000 1.083 4 L CA 2.062 56.717 54.840 -0.308 0.000 0.752 4 L CB -0.658 41.392 42.059 -0.014 0.000 0.899 4 L HN 0.893 nan 8.230 nan 0.000 0.433 5 A N -0.525 122.208 122.820 -0.145 0.000 1.902 5 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 5 A C 2.193 179.805 177.584 0.047 0.000 1.181 5 A CA 1.727 53.694 52.037 -0.116 0.000 0.623 5 A CB -0.567 18.127 19.000 -0.510 0.000 0.818 5 A HN 0.510 nan 8.150 nan 0.000 0.443 6 E N -1.194 119.013 120.200 0.012 0.000 2.118 6 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 6 E C 1.760 178.399 176.600 0.064 0.000 0.992 6 E CA 1.412 57.838 56.400 0.045 0.000 0.804 6 E CB -0.255 29.461 29.700 0.026 0.000 0.741 6 E HN 0.603 nan 8.360 nan 0.000 0.458 7 F N 1.037 120.948 119.950 -0.065 0.000 2.069 7 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 7 F C 2.081 177.850 175.800 -0.052 0.000 1.113 7 F CA 2.346 60.316 58.000 -0.051 0.000 1.214 7 F CB -0.464 38.495 39.000 -0.068 0.000 0.978 7 F HN 0.114 nan 8.300 nan 0.000 0.474 8 H N -1.079 118.033 119.070 0.071 0.000 2.423 8 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 8 H C 2.192 177.467 175.328 -0.089 0.000 1.075 8 H CA 1.634 57.669 56.048 -0.021 0.000 1.342 8 H CB -0.410 29.402 29.762 0.083 0.000 1.395 8 H HN 0.174 nan 8.280 nan 0.000 0.530 9 V N 0.871 120.824 119.914 0.066 0.000 3.141 9 V HA -0.187 3.933 4.120 -0.000 0.000 0.265 9 V C 1.745 177.823 176.094 -0.027 0.000 1.126 9 V CA 1.224 63.546 62.300 0.038 0.000 1.141 9 V CB -0.388 31.473 31.823 0.064 0.000 0.743 9 V HN 0.521 nan 8.190 nan 0.000 0.492 10 Q N -0.002 119.736 119.800 -0.103 0.000 2.234 10 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 10 Q C 1.578 177.513 176.000 -0.109 0.000 0.980 10 Q CA 1.299 57.029 55.803 -0.123 0.000 0.869 10 Q CB -0.085 28.530 28.738 -0.206 0.000 0.912 10 Q HN 0.628 nan 8.270 nan 0.000 0.436 11 N N -0.740 117.889 118.700 -0.118 0.000 2.184 11 N HA 0.116 4.856 4.740 -0.000 0.000 0.234 11 N C -0.850 174.640 175.510 -0.034 0.000 1.282 11 N CA 0.090 53.092 53.050 -0.079 0.000 0.877 11 N CB 0.978 39.400 38.487 -0.109 0.000 1.184 11 N HN 0.145 nan 8.380 nan 0.000 0.510 12 Q N 0.380 120.177 119.800 -0.005 0.000 2.423 12 Q HA 0.297 4.637 4.340 -0.000 0.000 0.278 12 Q C -1.022 175.002 176.000 0.041 0.000 1.097 12 Q CA -0.774 55.046 55.803 0.028 0.000 0.809 12 Q CB 2.223 31.001 28.738 0.067 0.000 1.391 12 Q HN 0.029 nan 8.270 nan 0.000 0.428 13 E N 0.162 120.389 120.200 0.044 0.000 2.371 13 E HA 0.062 4.412 4.350 -0.000 0.000 0.257 13 E C 0.591 177.242 176.600 0.085 0.000 1.134 13 E CA -0.097 56.336 56.400 0.054 0.000 0.919 13 E CB 0.746 30.474 29.700 0.046 0.000 1.025 13 E HN 0.750 nan 8.360 nan 0.000 0.438 14 C N 0.794 120.156 119.300 0.104 0.000 2.401 14 C HA -0.200 4.259 4.460 -0.000 0.000 0.276 14 C C 1.667 176.784 174.990 0.211 0.000 1.233 14 C CA 1.400 60.523 59.018 0.175 0.000 1.753 14 C CB -1.049 26.766 27.740 0.126 0.000 2.029 14 C HN 0.814 nan 8.230 nan 0.000 0.478 15 D N 1.421 121.908 120.400 0.144 0.000 2.371 15 D HA -0.068 4.572 4.640 -0.000 0.000 0.234 15 D C 1.666 178.040 176.300 0.124 0.000 1.049 15 D CA 1.073 55.163 54.000 0.150 0.000 0.907 15 D CB -0.642 40.220 40.800 0.104 0.000 0.891 15 D HN 0.623 nan 8.370 nan 0.000 0.531 16 S N -1.322 114.431 115.700 0.087 0.000 2.428 16 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 16 S C 1.816 176.420 174.600 0.007 0.000 1.014 16 S CA 0.517 58.743 58.200 0.042 0.000 0.957 16 S CB -0.588 62.629 63.200 0.030 0.000 0.784 16 S HN 0.445 nan 8.310 nan 0.000 0.499 17 C N 0.352 119.649 119.300 -0.004 0.000 2.689 17 C HA 0.421 4.881 4.460 -0.000 0.000 0.336 17 C C 1.118 176.097 174.990 -0.019 0.000 1.304 17 C CA -0.522 58.430 59.018 -0.111 0.000 1.860 17 C CB -0.753 26.820 27.740 -0.279 0.000 2.405 17 C HN 0.578 nan 8.230 nan 0.000 0.557 18 H N 1.216 120.388 119.070 0.170 0.000 2.495 18 H HA 0.299 4.855 4.556 -0.000 0.000 0.350 18 H C 0.402 175.815 175.328 0.142 0.000 1.202 18 H CA 0.633 56.782 56.048 0.167 0.000 1.322 18 H CB 0.922 30.729 29.762 0.075 0.000 1.544 18 H HN 0.288 nan 8.280 nan 0.000 0.565 19 T N -0.984 113.577 114.554 0.012 0.000 2.813 19 T HA 0.054 4.404 4.350 -0.000 0.000 0.297 19 T C -1.644 173.006 174.700 -0.084 0.000 1.036 19 T CA -1.413 60.508 62.100 -0.299 0.000 1.044 19 T CB 0.626 69.234 68.868 -0.433 0.000 0.993 19 T HN 0.267 nan 8.240 nan 0.000 0.535 20 P HA -0.088 nan 4.420 nan 0.000 0.216 20 P C 0.884 178.159 177.300 -0.041 0.000 1.150 20 P CA 1.478 64.556 63.100 -0.038 0.000 0.843 20 P CB -0.196 31.480 31.700 -0.040 0.000 0.787 21 D N -2.898 117.466 120.400 -0.060 0.000 2.355 21 D HA 0.135 4.774 4.640 -0.000 0.000 0.218 21 D C 1.413 177.672 176.300 -0.068 0.000 1.004 21 D CA 0.628 54.596 54.000 -0.055 0.000 0.880 21 D CB -0.792 39.976 40.800 -0.053 0.000 0.911 21 D HN 0.171 nan 8.370 nan 0.000 0.528 22 G N 0.659 109.415 108.800 -0.073 0.000 2.184 22 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 22 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 22 G C 0.123 174.960 174.900 -0.106 0.000 0.975 22 G CA 0.346 45.372 45.100 -0.122 0.000 0.642 22 G HN 0.712 nan 8.290 nan 0.000 0.536 23 E N 1.293 121.460 120.200 -0.056 0.000 2.373 23 E HA 0.390 4.740 4.350 -0.000 0.000 0.267 23 E C 0.559 177.173 176.600 0.024 0.000 1.032 23 E CA -0.758 55.629 56.400 -0.023 0.000 0.889 23 E CB 0.465 30.150 29.700 -0.025 0.000 0.984 23 E HN 0.404 nan 8.360 nan 0.000 0.425 24 L N 3.729 124.986 121.223 0.057 0.000 2.490 24 L HA -0.064 4.276 4.340 -0.000 0.000 0.274 24 L C 1.934 178.828 176.870 0.040 0.000 1.201 24 L CA 0.030 54.914 54.840 0.074 0.000 0.869 24 L CB 0.667 42.768 42.059 0.069 0.000 1.123 24 L HN 0.785 nan 8.230 nan 0.000 0.484 25 S N 2.063 117.788 115.700 0.042 0.000 2.370 25 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 25 S C 0.499 175.124 174.600 0.042 0.000 1.033 25 S CA 1.208 59.428 58.200 0.033 0.000 1.011 25 S CB -0.436 62.818 63.200 0.089 0.000 0.852 25 S HN 0.937 nan 8.310 nan 0.000 0.457 26 N N -1.202 117.533 118.700 0.057 0.000 3.465 26 N HA 0.190 4.930 4.740 -0.000 0.000 0.244 26 N C -1.186 174.394 175.510 0.115 0.000 1.454 26 N CA -0.270 52.820 53.050 0.068 0.000 0.865 26 N CB -0.242 38.284 38.487 0.066 0.000 1.439 26 N HN -0.164 nan 8.380 nan 0.000 0.480 27 D N -0.522 119.970 120.400 0.153 0.000 2.347 27 D HA 0.039 4.679 4.640 -0.000 0.000 0.215 27 D C 0.377 176.835 176.300 0.263 0.000 0.976 27 D CA 0.816 54.974 54.000 0.264 0.000 0.884 27 D CB -0.029 40.898 40.800 0.211 0.000 0.915 27 D HN 0.493 nan 8.370 nan 0.000 0.526 28 S N 0.138 115.935 115.700 0.161 0.000 2.562 28 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 28 S C 1.199 175.849 174.600 0.083 0.000 0.975 28 S CA -0.147 58.132 58.200 0.132 0.000 0.918 28 S CB 0.224 63.491 63.200 0.112 0.000 0.772 28 S HN 0.310 nan 8.310 nan 0.000 0.531 29 L N 1.651 122.899 121.223 0.042 0.000 3.739 29 L HA -0.272 4.068 4.340 -0.000 0.000 0.442 29 L C 1.233 178.117 176.870 0.024 0.000 1.241 29 L CA 0.126 54.948 54.840 -0.029 0.000 0.819 29 L CB -2.308 39.652 42.059 -0.166 0.000 1.679 29 L HN 0.273 nan 8.230 nan 0.000 0.889 30 T N -1.726 112.867 114.554 0.066 0.000 2.708 30 T HA -0.239 4.111 4.350 -0.000 0.000 0.266 30 T C 1.429 176.172 174.700 0.073 0.000 1.037 30 T CA 1.985 64.127 62.100 0.070 0.000 1.146 30 T CB -0.168 68.752 68.868 0.087 0.000 0.865 30 T HN 0.600 nan 8.240 nan 0.000 0.435 31 Y N 2.118 122.413 120.300 -0.008 0.000 2.145 31 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 31 Y C 2.324 178.202 175.900 -0.038 0.000 1.145 31 Y CA 1.705 59.797 58.100 -0.014 0.000 1.148 31 Y CB -0.243 38.214 38.460 -0.006 0.000 0.981 31 Y HN 0.174 nan 8.280 nan 0.000 0.507 32 E N 0.399 120.644 120.200 0.075 0.000 2.038 32 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 32 E C 2.007 178.527 176.600 -0.133 0.000 1.000 32 E CA 1.695 58.060 56.400 -0.058 0.000 0.803 32 E CB -0.477 29.182 29.700 -0.069 0.000 0.750 32 E HN 0.478 nan 8.360 nan 0.000 0.448 33 N N -0.049 118.599 118.700 -0.086 0.000 2.104 33 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 33 N C 1.750 177.202 175.510 -0.096 0.000 1.024 33 N CA 1.690 54.697 53.050 -0.072 0.000 0.853 33 N CB -0.348 38.124 38.487 -0.025 0.000 1.008 33 N HN 0.196 nan 8.380 nan 0.000 0.424 34 T N 1.769 116.244 114.554 -0.132 0.000 2.737 34 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 34 T C 1.816 176.392 174.700 -0.206 0.000 1.040 34 T CA 1.103 63.105 62.100 -0.163 0.000 1.142 34 T CB -0.051 68.693 68.868 -0.207 0.000 0.861 34 T HN 0.217 nan 8.240 nan 0.000 0.456 35 Q N 0.437 120.069 119.800 -0.280 0.000 2.079 35 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 35 Q C 2.799 178.725 176.000 -0.123 0.000 0.974 35 Q CA 0.991 56.653 55.803 -0.235 0.000 0.840 35 Q CB -1.287 27.294 28.738 -0.262 0.000 0.898 35 Q HN 0.620 nan 8.270 nan 0.000 0.430 36 C N -0.202 119.040 119.300 -0.096 0.000 2.413 36 C HA -0.071 4.388 4.460 -0.000 0.000 0.276 36 C C 2.770 177.782 174.990 0.038 0.000 1.248 36 C CA 0.485 59.499 59.018 -0.007 0.000 1.742 36 C CB -1.181 26.534 27.740 -0.043 0.000 2.017 36 C HN 0.222 nan 8.230 nan 0.000 0.481 37 V N 2.031 121.933 119.914 -0.019 0.000 2.548 37 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 37 V C 2.726 178.804 176.094 -0.026 0.000 1.055 37 V CA 2.260 64.553 62.300 -0.011 0.000 1.065 37 V CB -0.756 31.051 31.823 -0.025 0.000 0.681 37 V HN 0.786 nan 8.190 nan 0.000 0.462 38 S N -1.078 114.588 115.700 -0.057 0.000 2.400 38 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 38 S C 1.907 176.466 174.600 -0.068 0.000 1.025 38 S CA 1.880 60.041 58.200 -0.064 0.000 0.993 38 S CB -0.846 62.303 63.200 -0.084 0.000 0.808 38 S HN 0.577 nan 8.310 nan 0.000 0.478 39 C N 0.461 119.712 119.300 -0.082 0.000 2.524 39 C HA 0.297 4.756 4.460 -0.000 0.000 0.284 39 C C 2.575 177.425 174.990 -0.234 0.000 1.346 39 C CA 0.199 59.116 59.018 -0.168 0.000 1.739 39 C CB -1.125 26.474 27.740 -0.236 0.000 2.119 39 C HN 0.665 nan 8.230 nan 0.000 0.501 40 H N 0.141 119.183 119.070 -0.045 0.000 2.562 40 H HA 0.289 4.844 4.556 -0.000 0.000 0.267 40 H C 1.386 176.672 175.328 -0.070 0.000 0.959 40 H CA 1.325 57.338 56.048 -0.058 0.000 1.204 40 H CB 0.179 29.892 29.762 -0.081 0.000 1.430 40 H HN 0.579 nan 8.280 nan 0.000 0.545 41 G N 0.891 109.714 108.800 0.038 0.000 2.603 41 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 41 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 41 G C 0.189 175.085 174.900 -0.007 0.000 1.286 41 G CA -0.337 44.763 45.100 0.001 0.000 0.871 41 G HN 0.371 nan 8.290 nan 0.000 0.568 42 T N -1.236 113.309 114.554 -0.015 0.000 2.795 42 T HA 0.383 4.733 4.350 -0.000 0.000 0.314 42 T C 1.856 176.539 174.700 -0.028 0.000 1.069 42 T CA 0.571 62.663 62.100 -0.014 0.000 1.071 42 T CB 0.992 69.856 68.868 -0.006 0.000 0.988 42 T HN 1.652 nan 8.240 nan 0.000 0.543 43 L N 1.756 122.971 121.223 -0.013 0.000 2.043 43 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 43 L C 2.808 179.671 176.870 -0.011 0.000 1.075 43 L CA 2.459 57.295 54.840 -0.007 0.000 0.752 43 L CB -1.468 40.613 42.059 0.037 0.000 0.891 43 L HN 0.962 nan 8.230 nan 0.000 0.432 44 A N -0.937 121.881 122.820 -0.003 0.000 1.883 44 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 44 A C 2.184 179.755 177.584 -0.021 0.000 1.186 44 A CA 2.013 54.047 52.037 -0.004 0.000 0.624 44 A CB -0.680 18.320 19.000 -0.000 0.000 0.822 44 A HN 0.603 nan 8.150 nan 0.000 0.444 45 E N -0.523 119.659 120.200 -0.030 0.000 2.077 45 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 45 E C 1.970 178.532 176.600 -0.063 0.000 0.989 45 E CA 1.261 57.639 56.400 -0.037 0.000 0.800 45 E CB -0.260 29.423 29.700 -0.028 0.000 0.746 45 E HN 0.391 nan 8.360 nan 0.000 0.452 46 V N 1.339 121.186 119.914 -0.112 0.000 2.407 46 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 46 V C 2.299 178.282 176.094 -0.185 0.000 1.055 46 V CA 1.754 63.924 62.300 -0.218 0.000 1.049 46 V CB -0.707 30.833 31.823 -0.472 0.000 0.662 46 V HN 0.327 nan 8.190 nan 0.000 0.455 47 A N -0.479 122.288 122.820 -0.089 0.000 2.019 47 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 47 A C 2.120 179.701 177.584 -0.004 0.000 1.164 47 A CA 1.484 53.535 52.037 0.024 0.000 0.644 47 A CB -0.400 18.634 19.000 0.057 0.000 0.805 47 A HN 0.491 nan 8.150 nan 0.000 0.449 48 E N -0.211 119.971 120.200 -0.030 0.000 2.204 48 E HA -0.131 4.218 4.350 -0.000 0.000 0.195 48 E C 2.055 178.631 176.600 -0.040 0.000 0.990 48 E CA 1.688 58.068 56.400 -0.033 0.000 0.821 48 E CB -0.643 29.038 29.700 -0.032 0.000 0.750 48 E HN 0.838 nan 8.360 nan 0.000 0.477 49 T N -2.670 111.859 114.554 -0.042 0.000 3.086 49 T HA 0.045 4.394 4.350 -0.000 0.000 0.250 49 T C 1.200 175.882 174.700 -0.031 0.000 1.074 49 T CA 0.715 62.790 62.100 -0.041 0.000 0.988 49 T CB -0.064 68.779 68.868 -0.041 0.000 0.988 49 T HN 0.053 nan 8.240 nan 0.000 0.530 50 T N -0.982 113.573 114.554 0.001 0.000 3.415 50 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 50 T C -0.143 174.533 174.700 -0.040 0.000 1.007 50 T CA -0.796 61.322 62.100 0.030 0.000 0.958 50 T CB -0.146 68.854 68.868 0.220 0.000 1.171 50 T HN 0.192 nan 8.240 nan 0.000 0.500 51 K N 2.170 122.496 120.400 -0.123 0.000 2.350 51 K HA 0.300 4.620 4.320 -0.000 0.000 0.279 51 K C 0.112 176.495 176.600 -0.362 0.000 1.027 51 K CA -0.299 55.891 56.287 -0.162 0.000 0.969 51 K CB 0.445 32.866 32.500 -0.132 0.000 0.954 51 K HN 0.486 nan 8.250 nan 0.000 0.474 52 H N 0.999 119.854 119.070 -0.359 0.000 2.651 52 H HA 0.038 4.594 4.556 -0.000 0.000 0.353 52 H C 0.620 175.707 175.328 -0.402 0.000 1.178 52 H CA -0.573 55.184 56.048 -0.486 0.000 1.224 52 H CB 1.931 31.078 29.762 -1.026 0.000 1.702 52 H HN 0.754 nan 8.280 nan 0.000 0.550 53 E N 0.353 120.407 120.200 -0.243 0.000 2.077 53 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 53 E C 0.344 176.696 176.600 -0.415 0.000 0.989 53 E CA 1.168 57.353 56.400 -0.359 0.000 0.800 53 E CB 0.271 29.678 29.700 -0.489 0.000 0.746 53 E HN 0.515 nan 8.360 nan 0.000 0.452 54 H N -1.804 117.247 119.070 -0.032 0.000 2.542 54 H HA 0.152 4.708 4.556 -0.000 0.000 0.283 54 H C -0.785 174.560 175.328 0.029 0.000 1.059 54 H CA 0.276 56.344 56.048 0.033 0.000 1.162 54 H CB 0.193 30.025 29.762 0.117 0.000 1.539 54 H HN 0.197 nan 8.280 nan 0.000 0.543 55 Y N -1.726 118.489 120.300 -0.141 0.000 2.774 55 Y HA 0.400 4.950 4.550 -0.000 0.000 0.346 55 Y C -1.839 173.951 175.900 -0.185 0.000 1.222 55 Y CA -1.461 56.422 58.100 -0.363 0.000 1.088 55 Y CB 1.111 38.972 38.460 -0.998 0.000 1.354 55 Y HN -0.065 nan 8.280 nan 0.000 0.455 56 N N 0.262 118.937 118.700 -0.042 0.000 2.600 56 N HA 0.520 5.260 4.740 -0.000 0.000 0.272 56 N C -0.160 175.361 175.510 0.018 0.000 1.095 56 N CA 0.100 53.170 53.050 0.032 0.000 0.993 56 N CB 2.003 40.486 38.487 -0.005 0.000 1.603 56 N HN 1.060 nan 8.380 nan 0.000 0.526 57 A N 1.992 124.799 122.820 -0.022 0.000 2.019 57 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 57 A C 0.968 178.261 177.584 -0.484 0.000 1.164 57 A CA 1.413 53.191 52.037 -0.431 0.000 0.644 57 A CB -0.507 17.935 19.000 -0.930 0.000 0.805 57 A HN 0.837 nan 8.150 nan 0.000 0.449 58 H N -1.716 117.306 119.070 -0.080 0.000 2.586 58 H HA 0.573 5.128 4.556 -0.000 0.000 0.273 58 H C 0.313 175.603 175.328 -0.064 0.000 0.997 58 H CA 0.471 56.477 56.048 -0.069 0.000 1.177 58 H CB 0.459 30.197 29.762 -0.040 0.000 1.471 58 H HN 0.433 nan 8.280 nan 0.000 0.538 59 A N 1.178 123.999 122.820 0.002 0.000 2.855 59 A HA 0.494 4.814 4.320 -0.000 0.000 0.313 59 A C -0.134 177.413 177.584 -0.061 0.000 1.173 59 A CA -0.543 51.486 52.037 -0.013 0.000 0.753 59 A CB 0.265 19.270 19.000 0.008 0.000 1.200 59 A HN 0.265 nan 8.150 nan 0.000 0.442 60 S N 0.628 116.257 115.700 -0.117 0.000 2.798 60 S HA 0.528 4.997 4.470 -0.000 0.000 0.312 60 S C 0.704 175.248 174.600 -0.093 0.000 1.122 60 S CA 0.047 58.123 58.200 -0.207 0.000 0.949 60 S CB 0.354 63.243 63.200 -0.519 0.000 1.235 60 S HN 0.916 nan 8.310 nan 0.000 0.552 61 H N -0.812 118.282 119.070 0.040 0.000 2.556 61 H HA 0.383 4.939 4.556 -0.000 0.000 0.268 61 H C -0.382 175.106 175.328 0.267 0.000 0.996 61 H CA -0.293 55.838 56.048 0.137 0.000 1.157 61 H CB -0.577 29.278 29.762 0.156 0.000 1.355 61 H HN 0.266 nan 8.280 nan 0.000 0.597 62 F N 3.525 123.424 119.950 -0.085 0.000 2.495 62 F HA 0.246 4.773 4.527 -0.000 0.000 0.365 62 F C -1.634 174.138 175.800 -0.046 0.000 1.090 62 F CA -3.622 54.351 58.000 -0.045 0.000 1.235 62 F CB 0.426 39.357 39.000 -0.114 0.000 1.119 62 F HN 0.185 nan 8.300 nan 0.000 0.562 63 P HA 0.513 nan 4.420 nan 0.000 0.281 63 P C 0.081 177.272 177.300 -0.182 0.000 1.281 63 P CA -0.084 62.996 63.100 -0.034 0.000 0.811 63 P CB 1.297 32.964 31.700 -0.055 0.000 1.154 64 G N 0.618 109.217 108.800 -0.336 0.000 2.741 64 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.222 64 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.222 64 G C -1.089 173.576 174.900 -0.391 0.000 1.364 64 G CA -0.558 44.074 45.100 -0.779 0.000 0.866 64 G HN 0.637 nan 8.290 nan 0.000 0.555 65 E N -0.333 119.643 120.200 -0.375 0.000 2.035 65 E HA 0.448 4.798 4.350 -0.000 0.000 0.271 65 E C -0.005 176.565 176.600 -0.050 0.000 0.953 65 E CA -0.735 55.611 56.400 -0.090 0.000 0.777 65 E CB 1.788 31.510 29.700 0.036 0.000 1.104 65 E HN 0.453 nan 8.360 nan 0.000 0.408 66 V N 2.825 122.728 119.914 -0.020 0.000 2.470 66 V HA 0.166 4.286 4.120 -0.000 0.000 0.276 66 V C 0.656 176.771 176.094 0.034 0.000 1.040 66 V CA -0.379 61.928 62.300 0.013 0.000 1.008 66 V CB 0.754 32.605 31.823 0.048 0.000 0.990 66 V HN 0.748 nan 8.190 nan 0.000 0.477 67 A N 4.392 127.236 122.820 0.040 0.000 2.477 67 A HA 0.133 4.452 4.320 -0.000 0.000 0.246 67 A C 1.434 179.061 177.584 0.072 0.000 1.078 67 A CA -0.132 51.936 52.037 0.052 0.000 0.770 67 A CB 0.027 19.061 19.000 0.057 0.000 1.011 67 A HN 1.063 nan 8.150 nan 0.000 0.494 68 C N 0.997 120.341 119.300 0.073 0.000 2.401 68 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 68 C C 2.744 177.829 174.990 0.159 0.000 1.233 68 C CA 1.674 60.769 59.018 0.128 0.000 1.753 68 C CB -1.724 26.049 27.740 0.055 0.000 2.029 68 C HN 0.970 nan 8.230 nan 0.000 0.478 69 T N -0.883 113.730 114.554 0.098 0.000 3.163 69 T HA -0.057 4.292 4.350 -0.000 0.000 0.260 69 T C 1.453 176.236 174.700 0.138 0.000 1.156 69 T CA 1.274 63.438 62.100 0.107 0.000 1.072 69 T CB -0.439 68.453 68.868 0.041 0.000 0.937 69 T HN 0.521 nan 8.240 nan 0.000 0.528 70 S N 0.479 116.252 115.700 0.121 0.000 2.400 70 S HA -0.079 4.391 4.470 -0.000 0.000 0.232 70 S C 1.933 176.625 174.600 0.153 0.000 1.025 70 S CA 1.224 59.501 58.200 0.128 0.000 0.993 70 S CB -0.400 62.838 63.200 0.064 0.000 0.808 70 S HN 0.787 nan 8.310 nan 0.000 0.478 71 C N -0.893 118.451 119.300 0.074 0.000 3.095 71 C HA 0.267 4.727 4.460 -0.000 0.000 0.472 71 C C 0.467 175.378 174.990 -0.131 0.000 1.348 71 C CA -0.610 58.387 59.018 -0.035 0.000 2.206 71 C CB -0.392 27.226 27.740 -0.203 0.000 3.088 71 C HN 0.513 nan 8.230 nan 0.000 0.599 72 H N 1.816 120.932 119.070 0.076 0.000 2.685 72 H HA 0.383 4.939 4.556 -0.000 0.000 0.286 72 H C -0.135 175.225 175.328 0.053 0.000 1.102 72 H CA 0.232 56.318 56.048 0.064 0.000 1.254 72 H CB 0.851 30.634 29.762 0.034 0.000 1.397 72 H HN 0.261 nan 8.280 nan 0.000 0.473 73 S N 1.076 116.869 115.700 0.155 0.000 2.632 73 S HA 0.341 4.810 4.470 -0.000 0.000 0.267 73 S C 1.277 175.907 174.600 0.049 0.000 1.276 73 S CA -0.149 58.120 58.200 0.114 0.000 0.998 73 S CB 1.735 65.013 63.200 0.130 0.000 0.953 73 S HN 0.794 nan 8.310 nan 0.000 0.547 74 A N 0.917 123.721 122.820 -0.026 0.000 1.920 74 A HA 0.113 4.433 4.320 -0.000 0.000 0.209 74 A C 1.292 178.694 177.584 -0.304 0.000 1.229 74 A CA 0.315 52.220 52.037 -0.220 0.000 0.671 74 A CB -0.431 18.328 19.000 -0.401 0.000 0.886 74 A HN 0.862 nan 8.150 nan 0.000 0.461 75 H N 0.327 119.426 119.070 0.049 0.000 2.529 75 H HA 0.189 4.745 4.556 -0.000 0.000 0.277 75 H C -0.317 175.035 175.328 0.041 0.000 1.004 75 H CA 0.858 56.932 56.048 0.043 0.000 1.167 75 H CB 0.235 30.035 29.762 0.063 0.000 1.445 75 H HN 0.811 nan 8.280 nan 0.000 0.554 76 E N 0.198 120.466 120.200 0.112 0.000 2.413 76 E HA 0.304 4.654 4.350 -0.000 0.000 0.277 76 E C -0.792 175.861 176.600 0.088 0.000 0.958 76 E CA -1.143 55.314 56.400 0.095 0.000 0.779 76 E CB 1.860 31.623 29.700 0.104 0.000 1.278 76 E HN -0.213 nan 8.360 nan 0.000 0.456 77 K N 1.032 121.492 120.400 0.099 0.000 2.380 77 K HA 0.262 4.582 4.320 -0.000 0.000 0.267 77 K C -0.011 176.651 176.600 0.103 0.000 0.990 77 K CA -0.006 56.358 56.287 0.129 0.000 0.946 77 K CB 0.858 33.434 32.500 0.126 0.000 0.937 77 K HN 0.750 nan 8.250 nan 0.000 0.491 78 S N 0.659 116.425 115.700 0.110 0.000 2.697 78 S HA 0.680 5.150 4.470 -0.000 0.000 0.289 78 S C -0.386 174.261 174.600 0.078 0.000 1.149 78 S CA -1.124 57.127 58.200 0.084 0.000 0.850 78 S CB 1.314 64.571 63.200 0.096 0.000 1.151 78 S HN 0.471 nan 8.310 nan 0.000 0.491 79 M N 1.507 121.164 119.600 0.095 0.000 2.404 79 M HA 0.463 4.943 4.480 -0.000 0.000 0.338 79 M C -1.043 175.397 176.300 0.232 0.000 1.150 79 M CA -0.954 54.450 55.300 0.173 0.000 1.016 79 M CB 1.936 34.642 32.600 0.176 0.000 1.672 79 M HN 0.463 nan 8.290 nan 0.000 0.448 80 V N 2.837 122.874 119.914 0.205 0.000 2.439 80 V HA -0.061 4.059 4.120 -0.000 0.000 0.271 80 V C 0.594 176.800 176.094 0.186 0.000 1.040 80 V CA 0.118 62.478 62.300 0.100 0.000 1.002 80 V CB -0.098 31.727 31.823 0.003 0.000 1.000 80 V HN 0.805 nan 8.190 nan 0.000 0.477 81 Y N 3.864 124.197 120.300 0.056 0.000 2.274 81 Y HA -0.219 4.330 4.550 -0.000 0.000 0.290 81 Y C 2.314 178.072 175.900 -0.236 0.000 1.145 81 Y CA 2.049 60.143 58.100 -0.010 0.000 1.203 81 Y CB 0.036 38.576 38.460 0.133 0.000 0.984 81 Y HN 0.692 nan 8.280 nan 0.000 0.533 82 C N 0.157 119.477 119.300 0.034 0.000 2.409 82 C HA -0.173 4.286 4.460 -0.000 0.000 0.284 82 C C 1.933 176.885 174.990 -0.062 0.000 1.354 82 C CA 0.978 60.033 59.018 0.062 0.000 1.787 82 C CB -1.068 26.811 27.740 0.230 0.000 1.900 82 C HN 0.509 nan 8.230 nan 0.000 0.520 83 D N 1.160 121.461 120.400 -0.166 0.000 2.371 83 D HA -0.048 4.592 4.640 -0.000 0.000 0.221 83 D C 2.139 178.100 176.300 -0.565 0.000 0.986 83 D CA 1.164 55.045 54.000 -0.198 0.000 0.899 83 D CB -0.224 40.585 40.800 0.016 0.000 0.902 83 D HN 0.678 nan 8.370 nan 0.000 0.530 84 S N -1.649 113.399 115.700 -1.086 0.000 2.522 84 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 84 S C 1.727 175.984 174.600 -0.572 0.000 0.986 84 S CA 0.199 57.638 58.200 -1.270 0.000 0.929 84 S CB -0.048 62.162 63.200 -1.651 0.000 0.769 84 S HN 0.268 nan 8.310 nan 0.000 0.529 85 C N -0.024 119.019 119.300 -0.429 0.000 3.836 85 C HA 0.469 4.929 4.460 -0.000 0.000 0.470 85 C C 0.445 175.168 174.990 -0.445 0.000 1.496 85 C CA -0.446 58.334 59.018 -0.396 0.000 2.135 85 C CB -0.341 27.132 27.740 -0.445 0.000 3.162 85 C HN 0.589 nan 8.230 nan 0.000 0.666 86 H N -0.391 118.495 119.070 -0.307 0.000 2.855 86 H HA 0.416 4.972 4.556 -0.000 0.000 0.363 86 H C -0.661 174.364 175.328 -0.504 0.000 1.185 86 H CA -0.180 55.560 56.048 -0.513 0.000 1.174 86 H CB 1.612 30.855 29.762 -0.865 0.000 1.857 86 H HN -0.101 nan 8.280 nan 0.000 0.565 87 S N 1.561 116.972 115.700 -0.482 0.000 2.422 87 S HA 0.222 4.692 4.470 -0.000 0.000 0.226 87 S C -0.428 173.886 174.600 -0.476 0.000 1.242 87 S CA -0.518 57.466 58.200 -0.360 0.000 1.231 87 S CB -0.558 62.509 63.200 -0.222 0.000 1.067 87 S HN 0.231 nan 8.310 nan 0.000 0.462 88 F N 2.154 121.799 119.950 -0.507 0.000 2.539 88 F HA 0.155 4.682 4.527 -0.000 0.000 0.340 88 F C 1.156 176.428 175.800 -0.880 0.000 1.185 88 F CA -1.192 56.197 58.000 -1.018 0.000 1.333 88 F CB 0.227 38.105 39.000 -1.869 0.000 1.152 88 F HN 0.169 nan 8.300 nan 0.000 0.602 89 D N 1.498 121.560 120.400 -0.564 0.000 2.453 89 D HA 0.230 4.870 4.640 -0.000 0.000 0.223 89 D C -1.232 174.957 176.300 -0.185 0.000 1.183 89 D CA 0.107 53.963 54.000 -0.240 0.000 0.933 89 D CB -0.519 40.246 40.800 -0.059 0.000 1.038 89 D HN 0.110 nan 8.370 nan 0.000 0.513 90 F N 1.651 121.643 119.950 0.070 0.000 2.507 90 F HA 0.399 4.926 4.527 -0.000 0.000 0.327 90 F C 0.886 176.727 175.800 0.068 0.000 1.068 90 F CA -1.297 56.755 58.000 0.087 0.000 0.965 90 F CB 1.540 40.580 39.000 0.065 0.000 1.192 90 F HN 0.264 nan 8.300 nan 0.000 0.476 91 N N 2.471 121.345 118.700 0.291 0.000 2.757 91 N HA 0.219 4.958 4.740 -0.000 0.000 0.296 91 N C -0.923 174.638 175.510 0.084 0.000 1.874 91 N CA -0.185 52.951 53.050 0.145 0.000 0.885 91 N CB 0.329 38.879 38.487 0.104 0.000 1.242 91 N HN 0.584 nan 8.380 nan 0.000 0.488 92 M N 2.035 121.677 119.600 0.069 0.000 2.217 92 M HA 0.282 4.762 4.480 -0.000 0.000 0.352 92 M C -2.198 174.079 176.300 -0.037 0.000 1.376 92 M CA -1.111 54.200 55.300 0.018 0.000 1.107 92 M CB 0.581 33.154 32.600 -0.043 0.000 1.723 92 M HN 0.149 nan 8.290 nan 0.000 0.461 93 P HA -0.068 nan 4.420 nan 0.000 0.264 93 P C -1.175 175.986 177.300 -0.232 0.000 1.183 93 P CA 0.511 63.378 63.100 -0.388 0.000 0.763 93 P CB -0.020 31.467 31.700 -0.354 0.000 0.807 94 Y N -1.333 118.988 120.300 0.035 0.000 3.491 94 Y HA -0.220 4.330 4.550 -0.000 0.000 0.215 94 Y C 0.931 176.860 175.900 0.049 0.000 1.219 94 Y CA 0.327 58.455 58.100 0.047 0.000 1.485 94 Y CB -2.562 35.932 38.460 0.058 0.000 1.450 94 Y HN 0.420 nan 8.280 nan 0.000 0.603 95 A N 0.887 123.759 122.820 0.088 0.000 2.322 95 A HA 0.715 5.035 4.320 -0.000 0.000 0.269 95 A C 0.571 178.205 177.584 0.083 0.000 1.094 95 A CA -0.018 52.067 52.037 0.080 0.000 0.807 95 A CB 0.802 19.836 19.000 0.056 0.000 1.047 95 A HN 0.432 nan 8.150 nan 0.000 0.487 96 K N 0.809 121.257 120.400 0.080 0.000 2.444 96 K HA 0.553 4.873 4.320 -0.000 0.000 0.252 96 K C -0.551 176.095 176.600 0.077 0.000 0.993 96 K CA -0.982 55.344 56.287 0.066 0.000 0.847 96 K CB 1.428 33.957 32.500 0.047 0.000 1.340 96 K HN 0.587 nan 8.250 nan 0.000 0.446 97 K N 1.764 122.205 120.400 0.068 0.000 2.414 97 K HA -0.046 4.274 4.320 -0.000 0.000 0.272 97 K C -0.608 176.058 176.600 0.110 0.000 0.993 97 K CA -0.589 55.756 56.287 0.097 0.000 0.964 97 K CB 0.525 33.067 32.500 0.070 0.000 0.925 97 K HN 0.701 nan 8.250 nan 0.000 0.487 98 W N 6.749 128.049 121.300 -0.001 0.000 2.264 98 W HA 0.194 4.854 4.660 -0.000 0.000 0.331 98 W C -1.524 174.982 176.519 -0.021 0.000 1.364 98 W CA -0.205 57.129 57.345 -0.018 0.000 1.253 98 W CB 0.294 29.731 29.460 -0.039 0.000 1.215 98 W HN 0.425 nan 8.180 nan 0.000 0.561 99 L N 7.669 128.435 121.223 -0.762 0.000 2.562 99 L HA 0.259 4.599 4.340 -0.000 0.000 0.266 99 L C -0.984 175.417 176.870 -0.782 0.000 0.949 99 L CA -0.726 53.782 54.840 -0.554 0.000 0.879 99 L CB 1.989 43.894 42.059 -0.257 0.000 1.278 99 L HN 0.459 nan 8.230 nan 0.000 0.404 100 R N 2.760 122.941 120.500 -0.531 0.000 2.265 100 R HA 0.476 4.816 4.340 -0.000 0.000 0.328 100 R C -1.375 174.835 176.300 -0.149 0.000 0.969 100 R CA -0.141 55.761 56.100 -0.329 0.000 0.832 100 R CB 0.891 31.161 30.300 -0.051 0.000 1.139 100 R HN 0.505 nan 8.270 nan 0.000 0.457 101 D N 2.517 122.834 120.400 -0.140 0.000 2.472 101 D HA 0.079 4.719 4.640 -0.000 0.000 0.248 101 D C -1.408 174.853 176.300 -0.066 0.000 1.271 101 D CA -0.268 53.685 54.000 -0.077 0.000 0.888 101 D CB 0.666 41.425 40.800 -0.070 0.000 1.337 101 D HN 0.633 nan 8.370 nan 0.000 0.526 102 E N 2.827 123.000 120.200 -0.046 0.000 2.229 102 E HA 0.363 4.713 4.350 -0.000 0.000 0.283 102 E C -1.991 174.594 176.600 -0.025 0.000 1.030 102 E CA -1.772 54.606 56.400 -0.036 0.000 0.836 102 E CB 0.823 30.512 29.700 -0.019 0.000 1.068 102 E HN 0.151 nan 8.360 nan 0.000 0.401 103 P HA -0.003 nan 4.420 nan 0.000 0.269 103 P C -0.404 176.889 177.300 -0.011 0.000 1.209 103 P CA -0.219 62.871 63.100 -0.016 0.000 0.776 103 P CB 0.555 32.248 31.700 -0.011 0.000 0.876 104 T N -0.679 113.869 114.554 -0.011 0.000 2.813 104 T HA 0.137 4.487 4.350 -0.000 0.000 0.297 104 T C 1.609 176.305 174.700 -0.007 0.000 1.036 104 T CA -0.685 61.407 62.100 -0.013 0.000 1.044 104 T CB 0.227 69.083 68.868 -0.020 0.000 0.993 104 T HN 0.140 nan 8.240 nan 0.000 0.535 105 I N 1.083 121.647 120.570 -0.010 0.000 2.264 105 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 105 I C 2.848 178.961 176.117 -0.006 0.000 1.111 105 I CA 1.825 63.123 61.300 -0.003 0.000 1.382 105 I CB -2.078 35.915 38.000 -0.011 0.000 1.060 105 I HN 0.894 nan 8.210 nan 0.000 0.418 106 A N 0.440 123.250 122.820 -0.017 0.000 1.929 106 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 106 A C 2.216 179.793 177.584 -0.012 0.000 1.176 106 A CA 1.064 53.090 52.037 -0.019 0.000 0.628 106 A CB -0.518 18.465 19.000 -0.027 0.000 0.816 106 A HN 0.414 nan 8.150 nan 0.000 0.444 107 E N -0.082 120.113 120.200 -0.009 0.000 2.209 107 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 107 E C 1.561 178.166 176.600 0.008 0.000 0.993 107 E CA 0.744 57.142 56.400 -0.004 0.000 0.819 107 E CB -0.234 29.463 29.700 -0.005 0.000 0.745 107 E HN 0.591 nan 8.360 nan 0.000 0.477 108 L N 0.153 121.388 121.223 0.020 0.000 2.551 108 L HA -0.031 4.309 4.340 -0.000 0.000 0.228 108 L C 2.250 179.137 176.870 0.028 0.000 1.153 108 L CA 0.151 55.023 54.840 0.053 0.000 0.851 108 L CB -0.292 41.823 42.059 0.093 0.000 0.959 108 L HN 0.167 nan 8.230 nan 0.000 0.451 109 A N -0.220 122.599 122.820 -0.001 0.000 2.076 109 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 109 A C 1.994 179.562 177.584 -0.027 0.000 1.160 109 A CA 1.285 53.307 52.037 -0.025 0.000 0.653 109 A CB -0.213 18.770 19.000 -0.027 0.000 0.801 109 A HN 0.133 nan 8.150 nan 0.000 0.455 110 K N 0.756 121.150 120.400 -0.010 0.000 2.555 110 K HA -0.003 4.316 4.320 -0.000 0.000 0.193 110 K C -0.174 176.422 176.600 -0.007 0.000 1.032 110 K CA 0.487 56.769 56.287 -0.008 0.000 1.004 110 K CB -0.171 32.330 32.500 0.001 0.000 0.804 110 K HN 0.424 nan 8.250 nan 0.000 0.496 111 D N -0.340 120.052 120.400 -0.014 0.000 2.587 111 D HA 0.010 4.650 4.640 -0.000 0.000 0.233 111 D C 1.224 177.451 176.300 -0.122 0.000 1.213 111 D CA -0.049 53.934 54.000 -0.028 0.000 0.827 111 D CB 0.650 41.478 40.800 0.046 0.000 1.006 111 D HN -0.089 nan 8.370 nan 0.000 0.490 112 K N 1.282 121.627 120.400 -0.092 0.000 2.059 112 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 112 K C 1.805 178.340 176.600 -0.109 0.000 1.050 112 K CA 1.776 58.000 56.287 -0.106 0.000 0.927 112 K CB -0.208 32.250 32.500 -0.070 0.000 0.714 112 K HN 0.139 nan 8.250 nan 0.000 0.447 113 S N 0.772 116.429 115.700 -0.072 0.000 2.490 113 S HA -0.342 4.127 4.470 -0.000 0.000 0.243 113 S C 1.831 176.390 174.600 -0.069 0.000 1.052 113 S CA 1.888 60.058 58.200 -0.051 0.000 1.254 113 S CB -1.177 62.010 63.200 -0.021 0.000 1.191 113 S HN 0.508 nan 8.310 nan 0.000 0.422 114 E N 1.180 121.342 120.200 -0.064 0.000 2.130 114 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 114 E C 2.496 178.985 176.600 -0.185 0.000 0.998 114 E CA 1.374 57.745 56.400 -0.049 0.000 0.806 114 E CB -0.224 29.523 29.700 0.079 0.000 0.738 114 E HN 0.519 nan 8.360 nan 0.000 0.459 115 R N 0.424 120.698 120.500 -0.377 0.000 2.090 115 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 115 R C 2.401 178.574 176.300 -0.212 0.000 1.110 115 R CA 1.121 56.943 56.100 -0.464 0.000 0.973 115 R CB -0.090 29.895 30.300 -0.525 0.000 0.869 115 R HN 0.239 nan 8.270 nan 0.000 0.440 116 Q N 0.110 119.818 119.800 -0.152 0.000 2.084 116 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 116 Q C 2.214 178.184 176.000 -0.050 0.000 0.978 116 Q CA 1.480 57.224 55.803 -0.098 0.000 0.844 116 Q CB -0.121 28.570 28.738 -0.078 0.000 0.898 116 Q HN 0.337 nan 8.270 nan 0.000 0.426 117 A N 1.302 124.105 122.820 -0.027 0.000 1.877 117 A HA -0.157 4.162 4.320 -0.000 0.000 0.216 117 A C 2.324 179.950 177.584 0.070 0.000 1.186 117 A CA 1.694 53.745 52.037 0.023 0.000 0.620 117 A CB -0.826 18.195 19.000 0.035 0.000 0.822 117 A HN 0.402 nan 8.150 nan 0.000 0.443 118 A N -0.370 122.497 122.820 0.078 0.000 1.877 118 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 118 A C 2.147 179.864 177.584 0.223 0.000 1.186 118 A CA 1.524 53.676 52.037 0.192 0.000 0.620 118 A CB -0.608 18.523 19.000 0.218 0.000 0.822 118 A HN 0.470 nan 8.150 nan 0.000 0.443 119 L N -0.889 120.344 121.223 0.017 0.000 2.201 119 L HA -0.112 4.227 4.340 -0.000 0.000 0.212 119 L C 2.843 179.681 176.870 -0.054 0.000 1.105 119 L CA 0.717 55.442 54.840 -0.191 0.000 0.775 119 L CB -0.355 41.524 42.059 -0.301 0.000 0.913 119 L HN 0.444 nan 8.230 nan 0.000 0.440 120 A N -0.875 121.962 122.820 0.030 0.000 2.168 120 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 120 A C 1.353 179.029 177.584 0.154 0.000 1.152 120 A CA 0.488 52.562 52.037 0.062 0.000 0.716 120 A CB -0.212 18.810 19.000 0.036 0.000 0.794 120 A HN 0.364 nan 8.150 nan 0.000 0.465 121 S N -0.691 115.157 115.700 0.246 0.000 2.707 121 S HA 0.629 5.098 4.470 -0.000 0.000 0.276 121 S C 0.505 175.332 174.600 0.379 0.000 1.179 121 S CA -0.318 58.036 58.200 0.258 0.000 0.992 121 S CB 1.070 64.401 63.200 0.219 0.000 1.030 121 S HN 0.683 nan 8.310 nan 0.000 0.554 122 A N 2.345 125.287 122.820 0.203 0.000 2.466 122 A HA 0.433 4.753 4.320 -0.000 0.000 0.238 122 A C -2.229 175.277 177.584 -0.130 0.000 1.074 122 A CA -1.082 51.016 52.037 0.101 0.000 0.774 122 A CB -0.842 18.164 19.000 0.010 0.000 1.015 122 A HN 0.563 nan 8.150 nan 0.000 0.498 123 P HA -0.007 nan 4.420 nan 0.000 0.271 123 P C 0.363 177.393 177.300 -0.450 0.000 1.216 123 P CA 0.206 62.621 63.100 -1.141 0.000 0.771 123 P CB 0.420 31.334 31.700 -1.311 0.000 0.864 124 H N 2.093 120.941 119.070 -0.369 0.000 2.462 124 H HA -0.014 4.541 4.556 -0.000 0.000 0.292 124 H C -0.554 174.652 175.328 -0.204 0.000 1.049 124 H CA 1.096 57.002 56.048 -0.237 0.000 1.334 124 H CB 0.514 30.089 29.762 -0.311 0.000 1.404 124 H HN 0.473 nan 8.280 nan 0.000 0.544 125 D N -0.758 119.551 120.400 -0.151 0.000 2.661 125 D HA 0.260 4.900 4.640 -0.000 0.000 0.228 125 D C -1.113 175.105 176.300 -0.137 0.000 1.183 125 D CA -0.503 53.419 54.000 -0.131 0.000 0.844 125 D CB 2.344 43.145 40.800 0.001 0.000 1.555 125 D HN -0.112 nan 8.370 nan 0.000 0.453 126 T N 0.912 115.405 114.554 -0.102 0.000 2.864 126 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 126 T C -0.372 174.316 174.700 -0.020 0.000 1.011 126 T CA -0.587 61.473 62.100 -0.067 0.000 0.975 126 T CB 0.754 69.579 68.868 -0.072 0.000 0.962 126 T HN 0.329 nan 8.240 nan 0.000 0.448 127 V N 0.572 120.493 119.914 0.012 0.000 3.105 127 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 127 V C -0.081 176.041 176.094 0.046 0.000 1.282 127 V CA -0.782 61.534 62.300 0.027 0.000 1.065 127 V CB 1.766 33.611 31.823 0.036 0.000 1.136 127 V HN 0.465 nan 8.190 nan 0.000 0.469 128 D N -0.197 120.232 120.400 0.049 0.000 2.259 128 D HA 0.230 4.870 4.640 -0.000 0.000 0.216 128 D C 0.279 176.631 176.300 0.086 0.000 0.961 128 D CA 1.343 55.382 54.000 0.065 0.000 0.878 128 D CB 0.851 41.682 40.800 0.052 0.000 1.009 128 D HN 0.365 nan 8.370 nan 0.000 0.490 129 V N 1.370 121.326 119.914 0.070 0.000 2.686 129 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 129 V C -0.332 175.800 176.094 0.063 0.000 1.065 129 V CA -0.843 61.499 62.300 0.070 0.000 0.894 129 V CB 2.869 34.715 31.823 0.039 0.000 1.004 129 V HN -0.248 nan 8.190 nan 0.000 0.424 130 V N 5.024 124.981 119.914 0.073 0.000 2.435 130 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 130 V C -0.220 175.902 176.094 0.046 0.000 1.030 130 V CA -0.576 61.761 62.300 0.062 0.000 0.881 130 V CB 1.889 33.758 31.823 0.076 0.000 0.983 130 V HN 0.615 nan 8.190 nan 0.000 0.445 131 V N 5.538 125.467 119.914 0.024 0.000 2.417 131 V HA 0.425 4.544 4.120 -0.000 0.000 0.291 131 V C -0.149 175.941 176.094 -0.007 0.000 1.024 131 V CA -0.629 61.677 62.300 0.009 0.000 0.861 131 V CB 1.847 33.664 31.823 -0.009 0.000 0.985 131 V HN 0.612 nan 8.190 nan 0.000 0.436 132 V N 3.810 123.725 119.914 0.002 0.000 2.350 132 V HA 0.891 5.011 4.120 -0.000 0.000 0.276 132 V C 0.593 176.677 176.094 -0.017 0.000 1.028 132 V CA 0.202 62.498 62.300 -0.007 0.000 0.860 132 V CB 0.606 32.434 31.823 0.008 0.000 0.990 132 V HN 1.308 nan 8.190 nan 0.000 0.453 133 G N 3.700 112.476 108.800 -0.040 0.000 3.233 133 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.686 133 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.686 133 G C -0.113 174.724 174.900 -0.104 0.000 1.153 133 G CA -0.290 44.785 45.100 -0.041 0.000 0.853 133 G HN 1.338 nan 8.290 nan 0.000 0.582 134 S N 1.457 117.082 115.700 -0.125 0.000 2.526 134 S HA 0.621 5.090 4.470 -0.000 0.000 0.247 134 S C 1.264 175.887 174.600 0.039 0.000 1.076 134 S CA 0.658 58.691 58.200 -0.277 0.000 1.105 134 S CB 0.609 63.623 63.200 -0.309 0.000 0.793 134 S HN 1.797 nan 8.310 nan 0.000 0.458 135 G N 1.045 109.895 108.800 0.084 0.000 2.531 135 G HA2 0.508 4.467 3.960 -0.000 0.000 0.253 135 G HA3 0.508 4.467 3.960 -0.000 0.000 0.253 135 G C 0.984 176.043 174.900 0.266 0.000 1.439 135 G CA -0.317 44.887 45.100 0.173 0.000 1.056 135 G HN 0.426 nan 8.290 nan 0.000 0.555 136 G N -0.353 108.572 108.800 0.208 0.000 2.402 136 G HA2 0.097 4.057 3.960 -0.000 0.000 0.216 136 G HA3 0.097 4.057 3.960 -0.000 0.000 0.216 136 G C 1.934 176.973 174.900 0.232 0.000 1.162 136 G CA 1.761 46.996 45.100 0.225 0.000 0.777 136 G HN 0.864 nan 8.290 nan 0.000 0.539 137 A N 0.820 123.750 122.820 0.182 0.000 1.898 137 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 137 A C 2.667 180.341 177.584 0.151 0.000 1.181 137 A CA 2.034 54.172 52.037 0.169 0.000 0.620 137 A CB -0.940 18.142 19.000 0.137 0.000 0.819 137 A HN 0.479 nan 8.150 nan 0.000 0.442 138 G N -1.433 107.431 108.800 0.108 0.000 2.402 138 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 138 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 138 G C 1.350 176.270 174.900 0.034 0.000 1.162 138 G CA 0.955 46.070 45.100 0.026 0.000 0.777 138 G HN 0.383 nan 8.290 nan 0.000 0.539 139 F N 1.843 121.854 119.950 0.100 0.000 2.134 139 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 139 F C 3.116 179.003 175.800 0.145 0.000 1.097 139 F CA 1.435 59.497 58.000 0.103 0.000 1.264 139 F CB -0.341 38.712 39.000 0.089 0.000 1.001 139 F HN 0.077 nan 8.300 nan 0.000 0.479 140 S N -0.045 115.883 115.700 0.381 0.000 2.359 140 S HA -0.233 4.236 4.470 -0.000 0.000 0.224 140 S C 2.381 177.178 174.600 0.328 0.000 1.035 140 S CA 1.172 59.640 58.200 0.446 0.000 1.018 140 S CB -0.824 62.623 63.200 0.412 0.000 0.876 140 S HN 0.382 nan 8.310 nan 0.000 0.448 141 A N 1.603 124.537 122.820 0.190 0.000 1.883 141 A HA 0.050 4.369 4.320 -0.000 0.000 0.217 141 A C 2.372 180.016 177.584 0.100 0.000 1.186 141 A CA 1.852 53.950 52.037 0.100 0.000 0.624 141 A CB -1.179 17.855 19.000 0.056 0.000 0.822 141 A HN 0.527 nan 8.150 nan 0.000 0.444 142 A N -0.103 122.784 122.820 0.111 0.000 1.877 142 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 142 A C 2.150 179.813 177.584 0.132 0.000 1.186 142 A CA 1.601 53.694 52.037 0.092 0.000 0.620 142 A CB -0.630 18.407 19.000 0.061 0.000 0.822 142 A HN 0.503 nan 8.150 nan 0.000 0.443 143 I N 0.471 121.163 120.570 0.203 0.000 2.179 143 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 143 I C 2.955 179.223 176.117 0.250 0.000 1.088 143 I CA 1.706 63.135 61.300 0.216 0.000 1.357 143 I CB -0.272 37.867 38.000 0.233 0.000 1.051 143 I HN 0.535 nan 8.210 nan 0.000 0.409 144 S N 1.190 117.072 115.700 0.303 0.000 2.383 144 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 144 S C 2.224 176.877 174.600 0.087 0.000 1.026 144 S CA 0.776 59.096 58.200 0.200 0.000 0.981 144 S CB -0.449 62.764 63.200 0.021 0.000 0.818 144 S HN 0.375 nan 8.310 nan 0.000 0.472 145 A N 1.661 124.517 122.820 0.061 0.000 1.902 145 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 145 A C 2.428 180.039 177.584 0.045 0.000 1.181 145 A CA 2.058 54.111 52.037 0.027 0.000 0.623 145 A CB -1.677 17.328 19.000 0.009 0.000 0.818 145 A HN 0.572 nan 8.150 nan 0.000 0.443 146 T N 0.332 114.925 114.554 0.065 0.000 2.746 146 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 146 T C 1.388 176.123 174.700 0.059 0.000 1.039 146 T CA 1.606 63.740 62.100 0.057 0.000 1.142 146 T CB -0.435 68.470 68.868 0.061 0.000 0.866 146 T HN 0.452 nan 8.240 nan 0.000 0.444 147 D N 1.163 121.614 120.400 0.084 0.000 2.263 147 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 147 D C 1.637 177.971 176.300 0.056 0.000 0.971 147 D CA 0.657 54.706 54.000 0.082 0.000 0.867 147 D CB -0.189 40.690 40.800 0.132 0.000 0.929 147 D HN 0.283 nan 8.370 nan 0.000 0.492 148 S N -0.930 114.796 115.700 0.044 0.000 2.614 148 S HA 0.363 4.833 4.470 -0.000 0.000 0.230 148 S C 1.428 176.042 174.600 0.023 0.000 0.952 148 S CA 0.285 58.500 58.200 0.026 0.000 0.949 148 S CB 0.706 63.913 63.200 0.012 0.000 0.786 148 S HN 0.384 nan 8.310 nan 0.000 0.478 149 G N 1.091 109.907 108.800 0.026 0.000 2.141 149 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.231 149 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.231 149 G C 0.105 175.019 174.900 0.022 0.000 0.984 149 G CA -0.158 44.955 45.100 0.022 0.000 0.660 149 G HN 0.838 nan 8.290 nan 0.000 0.525 150 A N -0.426 122.410 122.820 0.026 0.000 2.293 150 A HA 0.810 5.130 4.320 -0.000 0.000 0.302 150 A C 0.266 177.868 177.584 0.029 0.000 1.119 150 A CA 0.155 52.209 52.037 0.028 0.000 0.823 150 A CB 0.996 20.013 19.000 0.029 0.000 1.097 150 A HN 0.818 nan 8.150 nan 0.000 0.491 151 K N 1.357 121.774 120.400 0.028 0.000 2.227 151 K HA 0.544 4.864 4.320 -0.000 0.000 0.280 151 K C -1.257 175.363 176.600 0.034 0.000 1.041 151 K CA 0.015 56.319 56.287 0.027 0.000 0.905 151 K CB 0.870 33.383 32.500 0.021 0.000 1.068 151 K HN 0.363 nan 8.250 nan 0.000 0.470 152 V N 5.938 125.873 119.914 0.034 0.000 2.680 152 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 152 V C -0.379 175.739 176.094 0.039 0.000 1.052 152 V CA -0.862 61.460 62.300 0.038 0.000 0.908 152 V CB 1.756 33.601 31.823 0.036 0.000 1.001 152 V HN 0.715 nan 8.190 nan 0.000 0.431 153 I N 4.407 125.004 120.570 0.044 0.000 2.465 153 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 153 I C -1.031 175.104 176.117 0.029 0.000 1.014 153 I CA -0.684 60.645 61.300 0.048 0.000 1.093 153 I CB 1.905 39.950 38.000 0.076 0.000 1.267 153 I HN 0.386 nan 8.210 nan 0.000 0.431 154 L N 8.697 129.925 121.223 0.007 0.000 2.287 154 L HA 0.633 4.973 4.340 -0.000 0.000 0.287 154 L C -0.479 176.371 176.870 -0.034 0.000 1.022 154 L CA -0.281 54.532 54.840 -0.046 0.000 0.814 154 L CB 0.972 42.960 42.059 -0.118 0.000 1.217 154 L HN 0.480 nan 8.230 nan 0.000 0.420 155 I N 1.344 121.893 120.570 -0.034 0.000 2.603 155 I HA 0.817 4.987 4.170 -0.000 0.000 0.300 155 I C -0.994 175.101 176.117 -0.037 0.000 1.017 155 I CA -0.696 60.595 61.300 -0.014 0.000 1.098 155 I CB 2.114 40.115 38.000 0.002 0.000 1.279 155 I HN 0.652 nan 8.210 nan 0.000 0.437 156 E N 4.211 124.401 120.200 -0.017 0.000 2.246 156 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 156 E C -0.038 176.566 176.600 0.007 0.000 0.880 156 E CA -0.846 55.546 56.400 -0.013 0.000 0.762 156 E CB 1.994 31.687 29.700 -0.012 0.000 1.180 156 E HN 0.753 nan 8.360 nan 0.000 0.416 157 K N 2.849 123.254 120.400 0.008 0.000 2.228 157 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 157 K C 0.260 176.882 176.600 0.037 0.000 1.051 157 K CA 0.459 56.752 56.287 0.010 0.000 0.960 157 K CB 0.149 32.652 32.500 0.005 0.000 0.743 157 K HN 0.330 nan 8.250 nan 0.000 0.458 158 E N 1.501 121.736 120.200 0.059 0.000 2.369 158 E HA 0.058 4.408 4.350 -0.000 0.000 0.255 158 E C -1.805 174.838 176.600 0.072 0.000 1.172 158 E CA -2.210 54.251 56.400 0.102 0.000 0.932 158 E CB 0.489 30.259 29.700 0.117 0.000 1.040 158 E HN 0.013 nan 8.360 nan 0.000 0.454 159 P HA -0.043 nan 4.420 nan 0.000 0.233 159 P C 0.505 177.785 177.300 -0.033 0.000 1.167 159 P CA 0.714 63.846 63.100 0.054 0.000 0.770 159 P CB 0.200 31.956 31.700 0.093 0.000 0.837 160 V N -2.517 117.318 119.914 -0.132 0.000 3.001 160 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 160 V C 0.346 176.364 176.094 -0.126 0.000 1.099 160 V CA -1.874 60.320 62.300 -0.176 0.000 0.989 160 V CB 2.005 33.606 31.823 -0.370 0.000 1.040 160 V HN -0.029 nan 8.190 nan 0.000 0.434 161 I N 0.348 120.867 120.570 -0.086 0.000 3.156 161 I HA 0.878 5.048 4.170 -0.000 0.000 0.306 161 I C 1.217 177.313 176.117 -0.035 0.000 1.048 161 I CA 0.346 61.660 61.300 0.025 0.000 1.207 161 I CB 1.112 39.230 38.000 0.196 0.000 1.456 161 I HN 1.394 nan 8.210 nan 0.000 0.616 162 G N 0.921 109.778 108.800 0.095 0.000 2.254 162 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.225 162 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.225 162 G C 0.968 175.883 174.900 0.025 0.000 1.003 162 G CA 0.109 45.242 45.100 0.054 0.000 0.622 162 G HN 2.091 nan 8.290 nan 0.000 0.507 163 G N 0.844 109.643 108.800 -0.002 0.000 2.614 163 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.303 163 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.303 163 G C 0.813 175.721 174.900 0.012 0.000 1.270 163 G CA 1.005 46.115 45.100 0.017 0.000 0.988 163 G HN 1.072 nan 8.290 nan 0.000 0.551 164 N N 1.109 119.825 118.700 0.027 0.000 2.446 164 N HA 0.165 4.905 4.740 -0.000 0.000 0.179 164 N C 2.421 177.958 175.510 0.046 0.000 1.054 164 N CA 1.416 54.484 53.050 0.030 0.000 0.905 164 N CB -0.314 38.176 38.487 0.006 0.000 0.973 164 N HN 0.789 nan 8.380 nan 0.000 0.448 165 A N 2.042 124.896 122.820 0.055 0.000 1.972 165 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 165 A C 1.991 179.617 177.584 0.069 0.000 1.169 165 A CA 1.281 53.362 52.037 0.073 0.000 0.635 165 A CB -0.381 18.677 19.000 0.096 0.000 0.810 165 A HN 0.470 nan 8.150 nan 0.000 0.446 166 K N -0.046 120.385 120.400 0.051 0.000 2.515 166 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 166 K C 1.008 177.666 176.600 0.097 0.000 1.038 166 K CA 1.145 57.465 56.287 0.055 0.000 0.967 166 K CB -0.353 32.145 32.500 -0.003 0.000 0.780 166 K HN 0.470 nan 8.250 nan 0.000 0.483 167 L N 0.659 121.936 121.223 0.089 0.000 2.585 167 L HA 0.268 4.608 4.340 -0.000 0.000 0.226 167 L C 0.870 177.788 176.870 0.080 0.000 1.113 167 L CA -0.539 54.356 54.840 0.093 0.000 0.876 167 L CB 0.037 42.157 42.059 0.102 0.000 1.072 167 L HN 0.146 nan 8.230 nan 0.000 0.468 168 A N 0.516 123.387 122.820 0.085 0.000 2.511 168 A HA 0.449 4.769 4.320 -0.000 0.000 0.242 168 A C 0.913 178.541 177.584 0.073 0.000 1.069 168 A CA 0.785 52.875 52.037 0.088 0.000 0.763 168 A CB 0.432 19.484 19.000 0.088 0.000 1.001 168 A HN 0.343 nan 8.150 nan 0.000 0.498 169 A N 1.720 124.581 122.820 0.070 0.000 2.474 169 A HA 0.484 4.804 4.320 -0.000 0.000 0.221 169 A C 1.594 179.205 177.584 0.045 0.000 1.298 169 A CA 1.009 53.075 52.037 0.049 0.000 1.008 169 A CB -0.168 18.864 19.000 0.052 0.000 1.217 169 A HN 1.204 nan 8.150 nan 0.000 0.553 170 G N -0.384 108.445 108.800 0.049 0.000 2.490 170 G HA2 0.465 4.425 3.960 -0.000 0.000 0.211 170 G HA3 0.465 4.425 3.960 -0.000 0.000 0.211 170 G C 0.808 175.734 174.900 0.042 0.000 1.159 170 G CA 0.803 45.924 45.100 0.035 0.000 0.819 170 G HN 1.618 nan 8.290 nan 0.000 0.539 171 G N -1.075 107.762 108.800 0.062 0.000 2.369 171 G HA2 0.340 4.300 3.960 -0.000 0.000 0.293 171 G HA3 0.340 4.300 3.960 -0.000 0.000 0.293 171 G C -1.234 173.730 174.900 0.107 0.000 1.301 171 G CA -0.252 44.900 45.100 0.087 0.000 0.913 171 G HN 0.578 nan 8.290 nan 0.000 0.540 172 M N 1.290 120.979 119.600 0.148 0.000 2.125 172 M HA 0.494 4.974 4.480 -0.000 0.000 0.321 172 M C -0.855 175.561 176.300 0.193 0.000 0.983 172 M CA -0.908 54.481 55.300 0.148 0.000 0.934 172 M CB 1.050 33.730 32.600 0.132 0.000 1.542 172 M HN 0.476 nan 8.290 nan 0.000 0.424 173 N N 3.531 122.328 118.700 0.162 0.000 2.530 173 N HA 0.691 5.431 4.740 -0.000 0.000 0.273 173 N C -1.050 174.560 175.510 0.166 0.000 1.173 173 N CA 0.079 53.244 53.050 0.193 0.000 0.967 173 N CB 1.530 40.100 38.487 0.138 0.000 1.109 173 N HN 0.778 nan 8.380 nan 0.000 0.453 174 A N 0.175 123.124 122.820 0.215 0.000 2.605 174 A HA 0.847 5.167 4.320 -0.000 0.000 0.294 174 A C -1.629 176.101 177.584 0.244 0.000 1.062 174 A CA -0.585 51.529 52.037 0.129 0.000 0.682 174 A CB 1.241 20.182 19.000 -0.098 0.000 1.278 174 A HN 0.711 nan 8.150 nan 0.000 0.410 175 A N -0.079 122.865 122.820 0.207 0.000 2.547 175 A HA 0.643 4.963 4.320 -0.000 0.000 0.297 175 A C -1.968 175.777 177.584 0.268 0.000 1.056 175 A CA -0.253 51.946 52.037 0.270 0.000 0.688 175 A CB 1.008 20.128 19.000 0.201 0.000 1.282 175 A HN 1.763 nan 8.150 nan 0.000 0.400 176 W N 3.829 125.168 121.300 0.064 0.000 2.282 176 W HA 0.538 5.198 4.660 -0.000 0.000 0.322 176 W C 0.352 176.915 176.519 0.073 0.000 1.011 176 W CA -0.518 56.871 57.345 0.073 0.000 1.392 176 W CB 0.883 30.375 29.460 0.054 0.000 1.215 176 W HN 0.879 nan 8.180 nan 0.000 0.394 177 T N 1.227 115.894 114.554 0.188 0.000 2.874 177 T HA 0.155 4.505 4.350 -0.000 0.000 0.281 177 T C 0.916 175.566 174.700 -0.084 0.000 0.994 177 T CA -0.298 61.834 62.100 0.052 0.000 1.015 177 T CB 1.476 70.444 68.868 0.166 0.000 1.028 177 T HN 0.343 nan 8.240 nan 0.000 0.523 178 D N 0.682 121.034 120.400 -0.080 0.000 2.182 178 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 178 D C 2.080 178.367 176.300 -0.022 0.000 0.986 178 D CA 1.306 55.248 54.000 -0.095 0.000 0.847 178 D CB -0.214 40.549 40.800 -0.061 0.000 0.942 178 D HN 0.614 nan 8.370 nan 0.000 0.467 179 Q N 0.414 120.256 119.800 0.070 0.000 2.084 179 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 179 Q C 2.239 178.296 176.000 0.095 0.000 0.978 179 Q CA 1.104 56.977 55.803 0.116 0.000 0.844 179 Q CB -0.113 28.775 28.738 0.251 0.000 0.898 179 Q HN 0.398 nan 8.270 nan 0.000 0.426 180 Q N 0.275 120.165 119.800 0.149 0.000 2.020 180 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 180 Q C 1.982 178.061 176.000 0.133 0.000 0.982 180 Q CA 1.322 57.217 55.803 0.152 0.000 0.838 180 Q CB -0.062 28.869 28.738 0.321 0.000 0.899 180 Q HN 0.242 nan 8.270 nan 0.000 0.423 181 K N 0.520 120.949 120.400 0.049 0.000 2.059 181 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 181 K C 2.030 178.640 176.600 0.018 0.000 1.050 181 K CA 1.427 57.712 56.287 -0.003 0.000 0.927 181 K CB -0.314 32.046 32.500 -0.233 0.000 0.714 181 K HN 0.178 nan 8.250 nan 0.000 0.447 182 A N 1.089 123.910 122.820 0.002 0.000 2.076 182 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 182 A C 1.541 179.138 177.584 0.022 0.000 1.160 182 A CA 1.405 53.447 52.037 0.008 0.000 0.653 182 A CB -0.044 18.959 19.000 0.005 0.000 0.801 182 A HN 0.057 nan 8.150 nan 0.000 0.455 183 K N -0.815 119.607 120.400 0.036 0.000 2.399 183 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 183 K C -0.298 176.333 176.600 0.050 0.000 1.023 183 K CA 0.024 56.331 56.287 0.033 0.000 1.127 183 K CB 0.270 32.781 32.500 0.018 0.000 0.856 183 K HN 0.512 nan 8.250 nan 0.000 0.514 184 K N 0.363 120.806 120.400 0.072 0.000 3.117 184 K HA -0.186 4.134 4.320 -0.000 0.000 0.269 184 K C -0.570 176.099 176.600 0.116 0.000 1.098 184 K CA 0.361 56.703 56.287 0.092 0.000 0.785 184 K CB -1.367 31.169 32.500 0.060 0.000 1.242 184 K HN 0.031 nan 8.250 nan 0.000 0.491 185 I N 0.553 121.220 120.570 0.162 0.000 2.392 185 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 185 I C 0.606 176.885 176.117 0.270 0.000 0.985 185 I CA -0.031 61.366 61.300 0.161 0.000 1.221 185 I CB 1.878 39.955 38.000 0.129 0.000 1.366 185 I HN -0.040 nan 8.210 nan 0.000 0.467 186 T N 4.830 119.423 114.554 0.065 0.000 2.771 186 T HA 0.545 4.895 4.350 -0.000 0.000 0.281 186 T C -0.676 173.750 174.700 -0.456 0.000 0.982 186 T CA -0.402 61.569 62.100 -0.214 0.000 0.978 186 T CB 1.038 69.780 68.868 -0.210 0.000 0.930 186 T HN 0.527 nan 8.240 nan 0.000 0.447 187 D N 0.797 120.574 120.400 -1.038 0.000 2.677 187 D HA 0.678 5.318 4.640 -0.000 0.000 0.298 187 D C -1.254 174.665 176.300 -0.635 0.000 1.250 187 D CA -0.329 53.329 54.000 -0.570 0.000 0.888 187 D CB 2.170 42.881 40.800 -0.149 0.000 1.397 187 D HN 0.591 nan 8.370 nan 0.000 0.461 188 S N -0.795 114.781 115.700 -0.207 0.000 2.547 188 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 188 S C -2.552 172.082 174.600 0.055 0.000 1.150 188 S CA -0.906 57.262 58.200 -0.054 0.000 0.850 188 S CB 2.064 65.203 63.200 -0.101 0.000 1.118 188 S HN 0.208 nan 8.310 nan 0.000 0.461 189 P HA -0.031 nan 4.420 nan 0.000 0.216 189 P C 0.941 178.308 177.300 0.111 0.000 1.150 189 P CA 1.351 64.519 63.100 0.115 0.000 0.837 189 P CB 0.004 31.767 31.700 0.105 0.000 0.786 190 E N -0.596 119.641 120.200 0.060 0.000 2.110 190 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 190 E C 1.881 178.552 176.600 0.117 0.000 0.988 190 E CA 0.721 57.156 56.400 0.058 0.000 0.804 190 E CB -1.175 28.523 29.700 -0.003 0.000 0.745 190 E HN 0.126 nan 8.360 nan 0.000 0.458 191 L N 0.206 121.468 121.223 0.064 0.000 2.093 191 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 191 L C 2.155 179.077 176.870 0.086 0.000 1.085 191 L CA 1.625 56.498 54.840 0.054 0.000 0.755 191 L CB -0.308 41.748 42.059 -0.006 0.000 0.904 191 L HN 0.219 nan 8.230 nan 0.000 0.435 192 M N -1.897 117.765 119.600 0.103 0.000 2.117 192 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 192 M C 2.226 178.605 176.300 0.132 0.000 1.065 192 M CA 1.944 57.310 55.300 0.110 0.000 1.114 192 M CB -0.307 32.367 32.600 0.122 0.000 1.361 192 M HN 0.346 nan 8.290 nan 0.000 0.408 193 F N 1.507 121.475 119.950 0.031 0.000 2.069 193 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 193 F C 2.413 178.224 175.800 0.018 0.000 1.113 193 F CA 2.553 60.569 58.000 0.026 0.000 1.214 193 F CB -0.568 38.445 39.000 0.023 0.000 0.978 193 F HN 0.403 nan 8.300 nan 0.000 0.474 194 E N -0.145 120.208 120.200 0.255 0.000 2.051 194 E HA -0.258 4.091 4.350 -0.000 0.000 0.192 194 E C 1.773 178.380 176.600 0.012 0.000 0.991 194 E CA 1.770 58.253 56.400 0.138 0.000 0.799 194 E CB -0.496 29.293 29.700 0.149 0.000 0.748 194 E HN 0.400 nan 8.360 nan 0.000 0.449 195 D N 0.193 120.604 120.400 0.019 0.000 2.117 195 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 195 D C 1.972 178.249 176.300 -0.039 0.000 0.987 195 D CA 1.826 55.823 54.000 -0.004 0.000 0.829 195 D CB -0.482 40.325 40.800 0.012 0.000 0.961 195 D HN 0.238 nan 8.370 nan 0.000 0.460 196 T N 0.998 115.512 114.554 -0.066 0.000 2.701 196 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 196 T C 1.990 176.595 174.700 -0.157 0.000 1.040 196 T CA 0.829 62.872 62.100 -0.094 0.000 1.147 196 T CB -0.041 68.766 68.868 -0.101 0.000 0.865 196 T HN 0.045 nan 8.240 nan 0.000 0.426 197 M N 1.257 120.690 119.600 -0.278 0.000 2.080 197 M HA -0.082 4.397 4.480 -0.000 0.000 0.260 197 M C 2.287 178.503 176.300 -0.140 0.000 1.068 197 M CA 1.652 56.792 55.300 -0.268 0.000 1.109 197 M CB -1.053 31.327 32.600 -0.367 0.000 1.342 197 M HN 0.210 nan 8.290 nan 0.000 0.405 198 K N -0.129 120.214 120.400 -0.096 0.000 2.097 198 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 198 K C 1.986 178.554 176.600 -0.054 0.000 1.049 198 K CA 1.631 57.885 56.287 -0.055 0.000 0.933 198 K CB -0.421 32.063 32.500 -0.028 0.000 0.717 198 K HN 0.353 nan 8.250 nan 0.000 0.442 199 G N -0.110 108.656 108.800 -0.056 0.000 2.422 199 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 199 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 199 G C 1.340 176.203 174.900 -0.062 0.000 1.140 199 G CA 0.623 45.695 45.100 -0.047 0.000 0.775 199 G HN 0.455 nan 8.290 nan 0.000 0.545 200 G N -0.782 107.969 108.800 -0.082 0.000 3.124 200 G HA2 0.291 4.251 3.960 -0.000 0.000 0.212 200 G HA3 0.291 4.251 3.960 -0.000 0.000 0.212 200 G C 0.594 175.413 174.900 -0.135 0.000 1.181 200 G CA 0.310 45.344 45.100 -0.110 0.000 0.803 200 G HN 0.486 nan 8.290 nan 0.000 0.529 201 Q N -0.506 119.234 119.800 -0.098 0.000 2.494 201 Q HA -0.206 4.134 4.340 -0.000 0.000 0.272 201 Q C 0.442 176.393 176.000 -0.082 0.000 1.145 201 Q CA 0.380 56.134 55.803 -0.083 0.000 0.943 201 Q CB -1.481 27.203 28.738 -0.090 0.000 1.338 201 Q HN 0.510 nan 8.270 nan 0.000 0.492 202 N N -1.067 117.582 118.700 -0.086 0.000 2.693 202 N HA -0.229 4.510 4.740 -0.000 0.000 0.249 202 N C 0.284 175.747 175.510 -0.078 0.000 1.119 202 N CA 1.347 54.351 53.050 -0.077 0.000 0.717 202 N CB -0.464 37.998 38.487 -0.041 0.000 1.071 202 N HN 0.418 nan 8.380 nan 0.000 0.555 203 I N 0.059 120.558 120.570 -0.117 0.000 3.226 203 I HA -0.008 4.162 4.170 -0.000 0.000 0.277 203 I C 0.990 177.047 176.117 -0.100 0.000 1.243 203 I CA 0.351 61.579 61.300 -0.120 0.000 1.459 203 I CB -0.544 37.311 38.000 -0.242 0.000 1.093 203 I HN 0.156 nan 8.210 nan 0.000 0.453 204 N N 2.620 121.249 118.700 -0.118 0.000 2.441 204 N HA -0.085 4.655 4.740 -0.000 0.000 0.251 204 N C 0.130 175.595 175.510 -0.075 0.000 1.242 204 N CA 0.024 53.007 53.050 -0.111 0.000 0.898 204 N CB 0.738 39.134 38.487 -0.153 0.000 1.100 204 N HN 0.075 nan 8.380 nan 0.000 0.443 205 D N 2.051 122.418 120.400 -0.056 0.000 2.363 205 D HA 0.066 4.705 4.640 -0.000 0.000 0.263 205 D C -1.614 174.689 176.300 0.006 0.000 1.258 205 D CA -1.907 52.084 54.000 -0.016 0.000 0.907 205 D CB 1.006 41.800 40.800 -0.010 0.000 1.107 205 D HN 0.288 nan 8.370 nan 0.000 0.495 206 P HA -0.092 nan 4.420 nan 0.000 0.218 206 P C 0.942 178.372 177.300 0.216 0.000 1.149 206 P CA 1.156 64.348 63.100 0.153 0.000 0.817 206 P CB 0.202 32.029 31.700 0.212 0.000 0.785 207 A N -0.856 122.044 122.820 0.133 0.000 1.930 207 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 207 A C 1.999 179.662 177.584 0.131 0.000 1.175 207 A CA 1.339 53.449 52.037 0.122 0.000 0.627 207 A CB -1.451 17.599 19.000 0.082 0.000 0.815 207 A HN 0.067 nan 8.150 nan 0.000 0.443 208 L N -0.463 120.832 121.223 0.120 0.000 2.109 208 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 208 L C 2.557 179.532 176.870 0.176 0.000 1.086 208 L CA 1.250 56.199 54.840 0.181 0.000 0.760 208 L CB -0.880 41.229 42.059 0.084 0.000 0.910 208 L HN 0.211 nan 8.230 nan 0.000 0.437 209 V N -0.280 119.689 119.914 0.091 0.000 2.515 209 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 209 V C 2.548 178.786 176.094 0.239 0.000 1.058 209 V CA 1.561 63.896 62.300 0.058 0.000 1.064 209 V CB -0.671 31.030 31.823 -0.202 0.000 0.675 209 V HN 0.483 nan 8.190 nan 0.000 0.461 210 K N 0.132 120.750 120.400 0.364 0.000 2.147 210 K HA -0.144 4.175 4.320 -0.000 0.000 0.205 210 K C 2.047 178.727 176.600 0.133 0.000 1.049 210 K CA 1.394 57.867 56.287 0.311 0.000 0.936 210 K CB -0.090 32.519 32.500 0.182 0.000 0.722 210 K HN 0.354 nan 8.250 nan 0.000 0.446 211 V N 1.628 121.557 119.914 0.025 0.000 2.358 211 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 211 V C 2.302 178.228 176.094 -0.279 0.000 1.047 211 V CA 1.402 63.547 62.300 -0.258 0.000 1.035 211 V CB -0.376 31.136 31.823 -0.517 0.000 0.658 211 V HN 0.339 nan 8.190 nan 0.000 0.452 212 L N 0.946 122.123 121.223 -0.076 0.000 2.012 212 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 212 L C 2.696 179.614 176.870 0.080 0.000 1.073 212 L CA 2.741 57.600 54.840 0.031 0.000 0.748 212 L CB -0.633 41.509 42.059 0.138 0.000 0.891 212 L HN 0.537 nan 8.230 nan 0.000 0.431 213 S N -1.766 114.016 115.700 0.136 0.000 2.362 213 S HA -0.143 4.326 4.470 -0.000 0.000 0.221 213 S C 2.098 176.785 174.600 0.145 0.000 1.032 213 S CA 0.903 59.200 58.200 0.161 0.000 0.973 213 S CB -1.128 62.212 63.200 0.234 0.000 0.849 213 S HN 0.631 nan 8.310 nan 0.000 0.465 214 S N 1.674 117.464 115.700 0.150 0.000 2.419 214 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 214 S C 1.586 176.291 174.600 0.175 0.000 1.016 214 S CA 1.010 59.300 58.200 0.149 0.000 0.974 214 S CB -1.111 62.180 63.200 0.152 0.000 0.786 214 S HN 0.791 nan 8.310 nan 0.000 0.492 215 H N 1.106 120.156 119.070 -0.032 0.000 2.539 215 H HA 0.180 4.736 4.556 -0.000 0.000 0.269 215 H C 2.422 177.732 175.328 -0.030 0.000 0.980 215 H CA 0.477 56.487 56.048 -0.063 0.000 1.152 215 H CB 0.197 29.875 29.762 -0.140 0.000 1.407 215 H HN 0.704 nan 8.280 nan 0.000 0.564 216 S N 1.303 117.077 115.700 0.124 0.000 2.368 216 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 216 S C 2.027 176.658 174.600 0.051 0.000 1.030 216 S CA 1.162 59.415 58.200 0.088 0.000 0.999 216 S CB -0.090 63.169 63.200 0.098 0.000 0.844 216 S HN 0.352 nan 8.310 nan 0.000 0.459 217 K N 1.151 121.581 120.400 0.051 0.000 2.057 217 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 217 K C 1.466 178.076 176.600 0.017 0.000 1.049 217 K CA 1.779 58.080 56.287 0.023 0.000 0.931 217 K CB -0.432 32.094 32.500 0.044 0.000 0.714 217 K HN 0.281 nan 8.250 nan 0.000 0.440 218 D N 0.322 120.729 120.400 0.013 0.000 2.182 218 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 218 D C 1.913 178.255 176.300 0.071 0.000 0.986 218 D CA 1.022 55.027 54.000 0.010 0.000 0.847 218 D CB -0.083 40.676 40.800 -0.067 0.000 0.942 218 D HN 0.157 nan 8.370 nan 0.000 0.467 219 S N -0.235 115.512 115.700 0.078 0.000 2.371 219 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 219 S C 2.300 177.003 174.600 0.173 0.000 1.029 219 S CA 0.301 58.596 58.200 0.159 0.000 0.978 219 S CB -0.052 63.224 63.200 0.128 0.000 0.833 219 S HN 0.087 nan 8.310 nan 0.000 0.466 220 V N 2.473 122.425 119.914 0.063 0.000 2.407 220 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 220 V C 2.012 178.135 176.094 0.049 0.000 1.055 220 V CA 1.737 64.040 62.300 0.005 0.000 1.049 220 V CB -0.647 31.084 31.823 -0.154 0.000 0.662 220 V HN 0.376 nan 8.190 nan 0.000 0.455 221 D N -1.410 119.032 120.400 0.071 0.000 2.117 221 D HA -0.193 4.446 4.640 -0.000 0.000 0.198 221 D C 1.701 178.086 176.300 0.141 0.000 0.982 221 D CA 1.172 55.221 54.000 0.082 0.000 0.828 221 D CB -0.251 40.590 40.800 0.068 0.000 0.967 221 D HN 0.606 nan 8.370 nan 0.000 0.464 222 W N 1.170 122.461 121.300 -0.015 0.000 2.355 222 W HA -0.145 4.515 4.660 -0.000 0.000 0.309 222 W C 2.114 178.630 176.519 -0.004 0.000 1.206 222 W CA 1.208 58.548 57.345 -0.008 0.000 1.284 222 W CB -0.282 29.177 29.460 -0.003 0.000 1.145 222 W HN -0.158 nan 8.180 nan 0.000 0.502 223 M N -0.294 119.336 119.600 0.050 0.000 2.086 223 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 223 M C 1.886 178.126 176.300 -0.100 0.000 1.067 223 M CA 2.154 57.388 55.300 -0.110 0.000 1.116 223 M CB -1.949 30.651 32.600 0.001 0.000 1.348 223 M HN -0.074 nan 8.290 nan 0.000 0.407 224 T N 1.257 115.799 114.554 -0.020 0.000 2.720 224 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 224 T C 1.862 176.537 174.700 -0.040 0.000 1.037 224 T CA 1.634 63.729 62.100 -0.008 0.000 1.144 224 T CB -0.342 68.538 68.868 0.019 0.000 0.864 224 T HN 0.499 nan 8.240 nan 0.000 0.444 225 A N 1.129 123.917 122.820 -0.054 0.000 1.972 225 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 225 A C 2.193 179.702 177.584 -0.124 0.000 1.169 225 A CA 1.232 53.229 52.037 -0.067 0.000 0.635 225 A CB -0.608 18.369 19.000 -0.040 0.000 0.810 225 A HN 0.469 nan 8.150 nan 0.000 0.446 226 M N -1.658 117.816 119.600 -0.210 0.000 2.595 226 M HA 0.117 4.597 4.480 -0.000 0.000 0.248 226 M C 1.332 177.534 176.300 -0.164 0.000 1.119 226 M CA 0.939 56.094 55.300 -0.241 0.000 1.079 226 M CB 0.266 32.623 32.600 -0.404 0.000 1.472 226 M HN 0.654 nan 8.290 nan 0.000 0.501 227 G N -0.020 108.715 108.800 -0.108 0.000 2.205 227 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.180 227 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.180 227 G C 0.093 174.984 174.900 -0.014 0.000 1.004 227 G CA -0.170 44.895 45.100 -0.058 0.000 0.670 227 G HN 0.600 nan 8.290 nan 0.000 0.496 228 A N 0.223 123.028 122.820 -0.026 0.000 2.371 228 A HA 0.556 4.876 4.320 -0.000 0.000 0.257 228 A C 0.049 177.760 177.584 0.212 0.000 1.089 228 A CA 0.474 52.577 52.037 0.110 0.000 0.794 228 A CB 0.577 19.596 19.000 0.031 0.000 1.029 228 A HN 0.362 nan 8.150 nan 0.000 0.488 229 D N 1.777 122.387 120.400 0.351 0.000 2.428 229 D HA 0.392 5.031 4.640 -0.000 0.000 0.221 229 D C -0.421 175.931 176.300 0.087 0.000 1.123 229 D CA 0.065 54.125 54.000 0.100 0.000 0.869 229 D CB 0.166 40.926 40.800 -0.067 0.000 1.032 229 D HN 0.341 nan 8.370 nan 0.000 0.506 230 L N 3.647 124.935 121.223 0.107 0.000 3.168 230 L HA 0.170 4.510 4.340 -0.000 0.000 0.277 230 L C 1.625 178.596 176.870 0.168 0.000 1.308 230 L CA -0.147 54.780 54.840 0.146 0.000 0.976 230 L CB 0.539 42.692 42.059 0.156 0.000 1.383 230 L HN 0.392 nan 8.230 nan 0.000 0.572 231 T N -5.717 108.888 114.554 0.086 0.000 3.057 231 T HA 0.021 4.371 4.350 -0.000 0.000 0.254 231 T C 0.584 175.299 174.700 0.025 0.000 1.094 231 T CA -0.134 62.007 62.100 0.068 0.000 1.088 231 T CB 0.130 69.019 68.868 0.034 0.000 0.934 231 T HN 0.134 nan 8.240 nan 0.000 0.497 232 D N 1.288 121.692 120.400 0.006 0.000 2.308 232 D HA 0.386 5.026 4.640 -0.000 0.000 0.251 232 D C -0.951 175.307 176.300 -0.071 0.000 1.127 232 D CA -0.229 53.755 54.000 -0.027 0.000 0.876 232 D CB 1.208 41.992 40.800 -0.026 0.000 1.176 232 D HN 0.068 nan 8.370 nan 0.000 0.446 233 V N 3.798 123.648 119.914 -0.107 0.000 2.380 233 V HA 0.691 4.811 4.120 -0.000 0.000 0.286 233 V C 0.857 176.883 176.094 -0.113 0.000 1.015 233 V CA -0.716 61.463 62.300 -0.202 0.000 0.834 233 V CB 1.279 32.915 31.823 -0.312 0.000 1.009 233 V HN 0.630 nan 8.190 nan 0.000 0.428 234 G N 3.163 111.913 108.800 -0.082 0.000 2.601 234 G HA2 0.700 4.660 3.960 -0.000 0.000 0.317 234 G HA3 0.700 4.660 3.960 -0.000 0.000 0.317 234 G C -0.850 174.032 174.900 -0.030 0.000 1.246 234 G CA -0.879 44.194 45.100 -0.044 0.000 1.012 234 G HN 0.578 nan 8.290 nan 0.000 0.494 235 M N 0.703 120.292 119.600 -0.018 0.000 2.264 235 M HA 0.655 5.135 4.480 -0.000 0.000 0.352 235 M C -0.493 175.802 176.300 -0.009 0.000 1.173 235 M CA -0.334 54.960 55.300 -0.009 0.000 1.075 235 M CB 1.193 33.789 32.600 -0.006 0.000 1.621 235 M HN 0.318 nan 8.290 nan 0.000 0.457 236 M N 2.385 121.983 119.600 -0.004 0.000 2.755 236 M HA 0.553 5.032 4.480 -0.000 0.000 0.298 236 M C 0.279 176.572 176.300 -0.011 0.000 1.251 236 M CA -0.753 54.542 55.300 -0.009 0.000 0.817 236 M CB 1.264 33.862 32.600 -0.004 0.000 1.760 236 M HN 0.847 nan 8.290 nan 0.000 0.473 237 G N -0.335 108.453 108.800 -0.021 0.000 2.414 237 G HA2 0.377 4.337 3.960 -0.000 0.000 0.236 237 G HA3 0.377 4.337 3.960 -0.000 0.000 0.236 237 G C 0.838 175.729 174.900 -0.015 0.000 1.293 237 G CA 0.484 45.570 45.100 -0.022 0.000 0.869 237 G HN 1.167 nan 8.290 nan 0.000 0.556 238 G N -0.208 108.585 108.800 -0.011 0.000 2.143 238 G HA2 0.184 4.144 3.960 -0.000 0.000 0.248 238 G HA3 0.184 4.144 3.960 -0.000 0.000 0.248 238 G C 0.456 175.355 174.900 -0.003 0.000 0.991 238 G CA 0.634 45.729 45.100 -0.008 0.000 0.689 238 G HN 1.941 nan 8.290 nan 0.000 0.522 239 A N -0.546 122.275 122.820 0.001 0.000 2.337 239 A HA 0.871 5.191 4.320 -0.000 0.000 0.329 239 A C 1.195 178.782 177.584 0.005 0.000 1.146 239 A CA 0.825 52.866 52.037 0.007 0.000 0.800 239 A CB 1.341 20.349 19.000 0.013 0.000 1.220 239 A HN 0.677 nan 8.150 nan 0.000 0.472 240 S N -0.461 115.241 115.700 0.005 0.000 2.428 240 S HA 0.131 4.600 4.470 -0.000 0.000 0.230 240 S C 0.839 175.435 174.600 -0.006 0.000 1.014 240 S CA 1.288 59.487 58.200 -0.002 0.000 0.957 240 S CB -0.499 62.698 63.200 -0.006 0.000 0.784 240 S HN 1.453 nan 8.310 nan 0.000 0.499 241 V N -1.293 118.619 119.914 -0.003 0.000 3.202 241 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 241 V C -1.614 174.483 176.094 0.004 0.000 1.283 241 V CA -1.681 60.616 62.300 -0.005 0.000 1.065 241 V CB 1.076 32.889 31.823 -0.018 0.000 1.079 241 V HN -0.110 nan 8.190 nan 0.000 0.448 242 N N 2.261 120.961 118.700 0.000 0.000 2.434 242 N HA 0.367 5.107 4.740 -0.000 0.000 0.268 242 N C 0.633 176.139 175.510 -0.008 0.000 1.256 242 N CA 0.547 53.592 53.050 -0.009 0.000 0.914 242 N CB 0.101 38.575 38.487 -0.022 0.000 1.088 242 N HN 0.842 nan 8.380 nan 0.000 0.478 243 R N 0.480 120.981 120.500 0.002 0.000 2.504 243 R HA 0.380 4.719 4.340 -0.000 0.000 0.396 243 R C -0.636 175.716 176.300 0.087 0.000 0.896 243 R CA -0.475 55.653 56.100 0.046 0.000 1.152 243 R CB 0.070 30.451 30.300 0.134 0.000 1.681 243 R HN 0.290 nan 8.270 nan 0.000 0.537 244 A N 2.339 125.170 122.820 0.019 0.000 2.415 244 A HA 0.313 4.632 4.320 -0.000 0.000 0.309 244 A C -0.698 176.907 177.584 0.035 0.000 1.356 244 A CA -0.474 51.609 52.037 0.077 0.000 0.998 244 A CB -0.237 18.790 19.000 0.044 0.000 1.145 244 A HN 0.378 nan 8.150 nan 0.000 0.545 245 H N 2.970 122.075 119.070 0.057 0.000 2.582 245 H HA 0.521 5.077 4.556 -0.000 0.000 0.345 245 H C 0.410 175.768 175.328 0.049 0.000 1.104 245 H CA 0.044 56.124 56.048 0.055 0.000 1.390 245 H CB 1.033 30.836 29.762 0.068 0.000 1.461 245 H HN 0.848 nan 8.280 nan 0.000 0.551 246 R N 1.646 122.222 120.500 0.127 0.000 2.733 246 R HA 0.360 4.700 4.340 -0.000 0.000 0.272 246 R C -3.664 172.644 176.300 0.014 0.000 1.029 246 R CA -2.137 54.007 56.100 0.073 0.000 0.888 246 R CB 0.577 30.903 30.300 0.042 0.000 1.251 246 R HN 0.250 nan 8.270 nan 0.000 0.464 247 P HA 0.029 nan 4.420 nan 0.000 0.268 247 P C -0.389 176.856 177.300 -0.092 0.000 1.208 247 P CA 0.232 63.240 63.100 -0.154 0.000 0.777 247 P CB 0.282 31.791 31.700 -0.319 0.000 0.875 248 T N 2.290 116.793 114.554 -0.085 0.000 2.830 248 T HA 0.167 4.517 4.350 -0.000 0.000 0.282 248 T C 1.493 176.162 174.700 -0.052 0.000 1.024 248 T CA 1.997 64.065 62.100 -0.055 0.000 1.144 248 T CB -0.810 68.029 68.868 -0.048 0.000 1.035 248 T HN 0.857 nan 8.240 nan 0.000 0.507 249 G N 2.464 111.240 108.800 -0.039 0.000 2.205 249 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.261 249 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.261 249 G C 0.876 175.751 174.900 -0.042 0.000 0.980 249 G CA 0.319 45.397 45.100 -0.037 0.000 0.632 249 G HN 2.090 nan 8.290 nan 0.000 0.533 250 G N -1.042 107.732 108.800 -0.044 0.000 2.207 250 G HA2 0.315 4.274 3.960 -0.000 0.000 0.216 250 G HA3 0.315 4.274 3.960 -0.000 0.000 0.216 250 G C 0.615 175.486 174.900 -0.049 0.000 1.053 250 G CA 0.920 45.994 45.100 -0.042 0.000 0.764 250 G HN 2.232 nan 8.290 nan 0.000 0.495 251 A N -0.247 122.539 122.820 -0.055 0.000 2.313 251 A HA 0.814 5.134 4.320 -0.000 0.000 0.261 251 A C 1.283 178.845 177.584 -0.038 0.000 1.090 251 A CA 0.532 52.535 52.037 -0.058 0.000 0.807 251 A CB 0.423 19.380 19.000 -0.071 0.000 1.055 251 A HN 1.882 nan 8.150 nan 0.000 0.492 252 G N -0.822 107.963 108.800 -0.025 0.000 2.365 252 G HA2 0.356 4.316 3.960 -0.000 0.000 0.249 252 G HA3 0.356 4.316 3.960 -0.000 0.000 0.249 252 G C 0.729 175.659 174.900 0.049 0.000 1.288 252 G CA 0.269 45.374 45.100 0.008 0.000 0.887 252 G HN 1.125 nan 8.290 nan 0.000 0.524 253 V N 3.243 123.198 119.914 0.069 0.000 2.719 253 V HA 0.029 4.149 4.120 -0.000 0.000 0.252 253 V C 2.448 178.622 176.094 0.134 0.000 1.065 253 V CA 2.635 65.003 62.300 0.114 0.000 1.086 253 V CB -0.566 31.322 31.823 0.108 0.000 0.700 253 V HN 0.783 nan 8.190 nan 0.000 0.467 254 G N -0.362 108.500 108.800 0.103 0.000 2.434 254 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 254 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 254 G C 1.778 176.732 174.900 0.090 0.000 1.202 254 G CA 0.939 46.095 45.100 0.094 0.000 0.788 254 G HN 0.683 nan 8.290 nan 0.000 0.539 255 A N -0.147 122.737 122.820 0.106 0.000 1.933 255 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 255 A C 2.120 179.762 177.584 0.095 0.000 1.175 255 A CA 1.939 54.040 52.037 0.107 0.000 0.628 255 A CB -0.852 18.233 19.000 0.142 0.000 0.814 255 A HN 0.589 nan 8.150 nan 0.000 0.444 256 H N -0.594 118.491 119.070 0.025 0.000 2.299 256 H HA -0.079 4.477 4.556 -0.000 0.000 0.302 256 H C 2.056 177.381 175.328 -0.005 0.000 1.078 256 H CA 1.977 58.031 56.048 0.011 0.000 1.323 256 H CB 0.046 29.816 29.762 0.015 0.000 1.381 256 H HN 0.232 nan 8.280 nan 0.000 0.498 257 V N 0.694 120.565 119.914 -0.072 0.000 2.427 257 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 257 V C 2.830 178.837 176.094 -0.144 0.000 1.051 257 V CA 1.268 63.489 62.300 -0.132 0.000 1.048 257 V CB -0.275 31.556 31.823 0.013 0.000 0.666 257 V HN 0.263 nan 8.190 nan 0.000 0.456 258 V N -0.406 119.457 119.914 -0.086 0.000 2.358 258 V HA -0.295 3.824 4.120 -0.000 0.000 0.246 258 V C 2.419 178.384 176.094 -0.216 0.000 1.047 258 V CA 2.165 64.386 62.300 -0.130 0.000 1.035 258 V CB -0.659 31.135 31.823 -0.048 0.000 0.658 258 V HN 0.566 nan 8.190 nan 0.000 0.452 259 Q N 0.291 119.998 119.800 -0.155 0.000 2.096 259 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 259 Q C 2.062 177.971 176.000 -0.152 0.000 0.982 259 Q CA 2.302 58.032 55.803 -0.123 0.000 0.850 259 Q CB -0.591 28.104 28.738 -0.071 0.000 0.901 259 Q HN 0.452 nan 8.270 nan 0.000 0.422 260 V N 0.308 120.067 119.914 -0.258 0.000 2.343 260 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 260 V C 2.295 178.235 176.094 -0.256 0.000 1.051 260 V CA 1.832 63.974 62.300 -0.265 0.000 1.036 260 V CB -0.574 31.040 31.823 -0.349 0.000 0.654 260 V HN 0.383 nan 8.190 nan 0.000 0.451 261 L N -1.397 119.648 121.223 -0.297 0.000 2.056 261 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 261 L C 2.482 179.069 176.870 -0.473 0.000 1.078 261 L CA 2.007 56.641 54.840 -0.344 0.000 0.749 261 L CB -0.721 41.142 42.059 -0.325 0.000 0.901 261 L HN 0.411 nan 8.230 nan 0.000 0.433 262 Y N 1.207 121.060 120.300 -0.746 0.000 2.145 262 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 262 Y C 2.283 178.037 175.900 -0.243 0.000 1.145 262 Y CA 1.848 59.584 58.100 -0.607 0.000 1.148 262 Y CB -0.237 37.952 38.460 -0.452 0.000 0.981 262 Y HN 0.215 nan 8.280 nan 0.000 0.507 263 D N -0.121 120.177 120.400 -0.170 0.000 2.149 263 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 263 D C 1.725 177.895 176.300 -0.217 0.000 0.990 263 D CA 1.337 55.223 54.000 -0.190 0.000 0.839 263 D CB -0.418 40.330 40.800 -0.086 0.000 0.948 263 D HN 0.497 nan 8.370 nan 0.000 0.460 264 N N 0.173 118.752 118.700 -0.201 0.000 2.331 264 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 264 N C 1.660 177.096 175.510 -0.123 0.000 1.019 264 N CA 0.719 53.673 53.050 -0.161 0.000 0.881 264 N CB 0.236 38.609 38.487 -0.189 0.000 0.972 264 N HN 0.085 nan 8.380 nan 0.000 0.435 265 A N 0.741 123.487 122.820 -0.124 0.000 1.897 265 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 265 A C 2.448 179.970 177.584 -0.103 0.000 1.181 265 A CA 0.867 52.884 52.037 -0.032 0.000 0.620 265 A CB -0.625 18.461 19.000 0.144 0.000 0.821 265 A HN 0.064 nan 8.150 nan 0.000 0.443 266 V N 0.547 120.309 119.914 -0.254 0.000 2.407 266 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 266 V C 2.533 178.546 176.094 -0.135 0.000 1.055 266 V CA 2.336 64.491 62.300 -0.242 0.000 1.049 266 V CB -0.650 30.936 31.823 -0.395 0.000 0.662 266 V HN 0.703 nan 8.190 nan 0.000 0.455 267 K N 0.293 120.616 120.400 -0.128 0.000 2.147 267 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 267 K C 2.086 178.654 176.600 -0.053 0.000 1.049 267 K CA 1.472 57.711 56.287 -0.080 0.000 0.936 267 K CB -0.070 32.382 32.500 -0.081 0.000 0.722 267 K HN 0.343 nan 8.250 nan 0.000 0.446 268 R N 0.179 120.651 120.500 -0.046 0.000 2.310 268 R HA 0.088 4.428 4.340 -0.000 0.000 0.202 268 R C -0.126 176.168 176.300 -0.011 0.000 0.933 268 R CA 0.232 56.321 56.100 -0.018 0.000 1.054 268 R CB -0.026 30.273 30.300 -0.001 0.000 0.985 268 R HN 0.299 nan 8.270 nan 0.000 0.489 269 N N 0.467 119.154 118.700 -0.022 0.000 2.735 269 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 269 N C -0.911 174.602 175.510 0.004 0.000 1.083 269 N CA 0.473 53.517 53.050 -0.011 0.000 0.703 269 N CB -0.906 37.578 38.487 -0.004 0.000 1.005 269 N HN 0.242 nan 8.380 nan 0.000 0.550 270 I N 0.045 120.620 120.570 0.009 0.000 2.588 270 I HA -0.011 4.159 4.170 -0.000 0.000 0.283 270 I C 0.830 176.968 176.117 0.035 0.000 1.119 270 I CA -0.094 61.224 61.300 0.030 0.000 1.419 270 I CB 0.413 38.443 38.000 0.051 0.000 1.394 270 I HN 0.146 nan 8.210 nan 0.000 0.562 271 D N 7.128 127.551 120.400 0.038 0.000 2.348 271 D HA 0.138 4.778 4.640 -0.000 0.000 0.259 271 D C -0.909 175.422 176.300 0.051 0.000 1.296 271 D CA -0.205 53.823 54.000 0.047 0.000 0.931 271 D CB 0.471 41.300 40.800 0.048 0.000 1.067 271 D HN 0.147 nan 8.370 nan 0.000 0.503 272 L N 4.780 126.042 121.223 0.064 0.000 2.287 272 L HA 0.472 4.811 4.340 -0.000 0.000 0.287 272 L C -0.736 176.183 176.870 0.082 0.000 1.022 272 L CA -0.463 54.416 54.840 0.066 0.000 0.814 272 L CB 1.146 43.272 42.059 0.112 0.000 1.217 272 L HN 0.214 nan 8.230 nan 0.000 0.420 273 R N 6.215 126.757 120.500 0.071 0.000 2.360 273 R HA 0.566 4.906 4.340 -0.000 0.000 0.318 273 R C -0.679 175.669 176.300 0.081 0.000 0.950 273 R CA -0.849 55.306 56.100 0.092 0.000 0.837 273 R CB 1.525 31.895 30.300 0.117 0.000 1.165 273 R HN 0.535 nan 8.270 nan 0.000 0.458 274 M N 1.574 121.232 119.600 0.097 0.000 2.197 274 M HA 0.159 4.638 4.480 -0.000 0.000 0.305 274 M C 0.689 177.048 176.300 0.099 0.000 1.162 274 M CA -0.230 55.124 55.300 0.090 0.000 1.099 274 M CB 0.213 32.874 32.600 0.102 0.000 1.430 274 M HN 0.600 nan 8.290 nan 0.000 0.481 275 N N 0.031 118.778 118.700 0.079 0.000 2.721 275 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 275 N C -0.959 174.554 175.510 0.006 0.000 1.072 275 N CA 0.759 53.836 53.050 0.045 0.000 0.710 275 N CB -1.416 37.130 38.487 0.097 0.000 0.993 275 N HN 0.663 nan 8.380 nan 0.000 0.547 276 T N 0.639 115.196 114.554 0.006 0.000 2.930 276 T HA 0.295 4.645 4.350 -0.000 0.000 0.313 276 T C 0.220 174.892 174.700 -0.046 0.000 1.019 276 T CA -0.580 61.509 62.100 -0.020 0.000 1.004 276 T CB 2.005 70.890 68.868 0.030 0.000 0.987 276 T HN 0.160 nan 8.240 nan 0.000 0.456 277 R N 2.010 122.460 120.500 -0.083 0.000 2.294 277 R HA 0.601 4.941 4.340 -0.000 0.000 0.319 277 R C 0.493 176.752 176.300 -0.069 0.000 0.984 277 R CA -0.494 55.566 56.100 -0.067 0.000 0.861 277 R CB 0.792 31.049 30.300 -0.072 0.000 1.104 277 R HN 0.747 nan 8.270 nan 0.000 0.451 278 G N 4.604 113.381 108.800 -0.038 0.000 2.361 278 G HA2 0.192 4.152 3.960 -0.000 0.000 0.260 278 G HA3 0.192 4.152 3.960 -0.000 0.000 0.260 278 G C 0.617 175.513 174.900 -0.007 0.000 1.261 278 G CA -0.463 44.623 45.100 -0.024 0.000 0.897 278 G HN 0.575 nan 8.290 nan 0.000 0.499 279 I N 0.802 121.379 120.570 0.011 0.000 3.565 279 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 279 I C 0.825 176.958 176.117 0.026 0.000 1.193 279 I CA 0.847 62.169 61.300 0.037 0.000 1.402 279 I CB 0.022 38.088 38.000 0.111 0.000 1.284 279 I HN 0.517 nan 8.210 nan 0.000 0.454 280 E N 1.292 121.507 120.200 0.024 0.000 2.343 280 E HA 0.298 4.648 4.350 -0.000 0.000 0.288 280 E C -1.490 175.116 176.600 0.010 0.000 0.907 280 E CA -0.203 56.201 56.400 0.006 0.000 0.792 280 E CB 2.761 32.454 29.700 -0.011 0.000 1.275 280 E HN -0.191 nan 8.360 nan 0.000 0.402 281 V N 5.446 125.364 119.914 0.006 0.000 2.572 281 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 281 V C 0.376 176.469 176.094 -0.001 0.000 1.039 281 V CA 0.092 62.401 62.300 0.016 0.000 1.055 281 V CB 0.554 32.383 31.823 0.010 0.000 0.969 281 V HN 0.575 nan 8.190 nan 0.000 0.482 282 L N 6.350 127.579 121.223 0.010 0.000 2.289 282 L HA 0.566 4.906 4.340 -0.000 0.000 0.285 282 L C 0.127 176.993 176.870 -0.007 0.000 1.049 282 L CA -0.435 54.387 54.840 -0.029 0.000 0.804 282 L CB 0.992 43.010 42.059 -0.069 0.000 1.195 282 L HN 0.563 nan 8.230 nan 0.000 0.428 283 K N 1.301 121.685 120.400 -0.027 0.000 2.318 283 K HA 0.363 4.682 4.320 -0.000 0.000 0.249 283 K C -1.012 175.579 176.600 -0.015 0.000 0.942 283 K CA -0.998 55.285 56.287 -0.006 0.000 0.808 283 K CB 2.155 34.649 32.500 -0.010 0.000 1.189 283 K HN 0.591 nan 8.250 nan 0.000 0.428 284 D N 0.070 120.475 120.400 0.009 0.000 2.380 284 D HA -0.093 4.547 4.640 -0.000 0.000 0.254 284 D C 0.660 176.959 176.300 -0.001 0.000 1.288 284 D CA -0.141 53.864 54.000 0.007 0.000 1.008 284 D CB 0.360 41.180 40.800 0.032 0.000 1.099 284 D HN 0.619 nan 8.370 nan 0.000 0.537 285 D N -1.112 119.289 120.400 0.000 0.000 2.348 285 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 285 D C 0.878 177.179 176.300 0.001 0.000 0.970 285 D CA 0.530 54.528 54.000 -0.004 0.000 0.889 285 D CB -0.089 40.709 40.800 -0.003 0.000 0.912 285 D HN 0.342 nan 8.370 nan 0.000 0.524 286 K N -0.067 120.339 120.400 0.010 0.000 2.410 286 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 286 K C 0.813 177.421 176.600 0.014 0.000 1.023 286 K CA 0.317 56.612 56.287 0.013 0.000 1.149 286 K CB 0.517 33.029 32.500 0.021 0.000 0.859 286 K HN 0.257 nan 8.250 nan 0.000 0.514 287 G N 2.114 110.920 108.800 0.009 0.000 2.148 287 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 287 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 287 G C 0.230 175.139 174.900 0.015 0.000 0.981 287 G CA 0.873 45.976 45.100 0.005 0.000 0.670 287 G HN 0.438 nan 8.290 nan 0.000 0.528 288 T N -2.313 112.265 114.554 0.040 0.000 2.943 288 T HA 0.726 5.076 4.350 -0.000 0.000 0.284 288 T C 0.745 175.488 174.700 0.072 0.000 1.015 288 T CA 0.018 62.158 62.100 0.068 0.000 1.042 288 T CB 2.194 71.144 68.868 0.137 0.000 1.055 288 T HN 1.722 nan 8.240 nan 0.000 0.500 289 V N 2.315 122.274 119.914 0.076 0.000 2.924 289 V HA 0.487 4.606 4.120 -0.000 0.000 0.305 289 V C 0.718 176.888 176.094 0.126 0.000 1.073 289 V CA 0.191 62.539 62.300 0.079 0.000 1.098 289 V CB 0.687 32.550 31.823 0.066 0.000 1.000 289 V HN 1.191 nan 8.190 nan 0.000 0.484 290 K N 3.071 123.543 120.400 0.121 0.000 2.491 290 K HA 0.705 5.024 4.320 -0.000 0.000 0.211 290 K C 0.466 177.208 176.600 0.238 0.000 1.210 290 K CA 0.248 56.633 56.287 0.162 0.000 1.003 290 K CB 0.971 33.546 32.500 0.126 0.000 1.009 290 K HN 1.331 nan 8.250 nan 0.000 0.577 291 G N 1.078 110.007 108.800 0.214 0.000 2.336 291 G HA2 0.333 4.293 3.960 -0.000 0.000 0.286 291 G HA3 0.333 4.293 3.960 -0.000 0.000 0.286 291 G C -2.206 172.824 174.900 0.217 0.000 1.269 291 G CA -0.643 44.631 45.100 0.289 0.000 0.873 291 G HN 0.123 nan 8.290 nan 0.000 0.494 292 I N -0.371 120.355 120.570 0.261 0.000 2.722 292 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 292 I C -1.490 174.747 176.117 0.201 0.000 1.267 292 I CA -1.051 60.347 61.300 0.165 0.000 1.036 292 I CB 1.928 39.991 38.000 0.106 0.000 1.281 292 I HN 0.705 nan 8.210 nan 0.000 0.423 293 L N 9.003 130.304 121.223 0.131 0.000 2.290 293 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 293 L C -0.696 176.203 176.870 0.048 0.000 1.078 293 L CA 0.131 55.049 54.840 0.130 0.000 0.815 293 L CB 1.274 43.381 42.059 0.080 0.000 1.162 293 L HN 0.421 nan 8.230 nan 0.000 0.435 294 V N 2.421 122.293 119.914 -0.070 0.000 3.046 294 V HA 0.679 4.799 4.120 -0.000 0.000 0.316 294 V C -0.810 175.139 176.094 -0.243 0.000 1.104 294 V CA -1.014 61.167 62.300 -0.197 0.000 1.006 294 V CB 1.832 33.428 31.823 -0.378 0.000 1.058 294 V HN 0.868 nan 8.190 nan 0.000 0.440 295 K N 1.755 121.984 120.400 -0.286 0.000 2.535 295 K HA 0.650 4.970 4.320 -0.000 0.000 0.253 295 K C -0.008 176.413 176.600 -0.297 0.000 0.953 295 K CA -0.239 55.772 56.287 -0.460 0.000 0.863 295 K CB 1.266 33.344 32.500 -0.703 0.000 1.111 295 K HN 1.256 nan 8.250 nan 0.000 0.431 296 G N 3.540 112.221 108.800 -0.198 0.000 2.380 296 G HA2 0.088 4.048 3.960 -0.000 0.000 0.262 296 G HA3 0.088 4.048 3.960 -0.000 0.000 0.262 296 G C 0.655 175.471 174.900 -0.139 0.000 1.243 296 G CA -0.574 44.491 45.100 -0.059 0.000 0.865 296 G HN 0.893 nan 8.290 nan 0.000 0.513 297 M N 2.466 121.950 119.600 -0.195 0.000 2.213 297 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 297 M C 0.995 177.026 176.300 -0.449 0.000 1.062 297 M CA 1.616 56.676 55.300 -0.401 0.000 1.105 297 M CB 0.020 32.246 32.600 -0.622 0.000 1.385 297 M HN 0.669 nan 8.290 nan 0.000 0.417 298 Y N -0.759 119.551 120.300 0.016 0.000 2.483 298 Y HA 0.230 4.780 4.550 -0.000 0.000 0.258 298 Y C 1.633 177.550 175.900 0.028 0.000 1.083 298 Y CA 0.037 58.156 58.100 0.031 0.000 1.283 298 Y CB 0.347 38.838 38.460 0.051 0.000 1.178 298 Y HN 0.080 nan 8.280 nan 0.000 0.515 299 K N 0.005 120.495 120.400 0.149 0.000 2.374 299 K HA 0.435 4.754 4.320 -0.000 0.000 0.202 299 K C 0.963 177.615 176.600 0.086 0.000 1.040 299 K CA 0.763 57.112 56.287 0.104 0.000 1.085 299 K CB 0.956 33.499 32.500 0.073 0.000 0.873 299 K HN 0.330 nan 8.250 nan 0.000 0.539 300 G N 1.398 110.220 108.800 0.035 0.000 2.615 300 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 300 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 300 G C -1.006 173.896 174.900 0.003 0.000 1.339 300 G CA -0.741 44.353 45.100 -0.010 0.000 0.884 300 G HN 0.095 nan 8.290 nan 0.000 0.559 301 Y N 0.669 121.016 120.300 0.078 0.000 2.346 301 Y HA 0.578 5.128 4.550 -0.000 0.000 0.330 301 Y C 0.887 176.894 175.900 0.179 0.000 1.178 301 Y CA 1.261 59.395 58.100 0.056 0.000 1.331 301 Y CB 0.989 39.476 38.460 0.044 0.000 1.253 301 Y HN 0.863 nan 8.280 nan 0.000 0.529 302 Y N 0.615 121.060 120.300 0.241 0.000 2.656 302 Y HA 0.582 5.131 4.550 -0.000 0.000 0.334 302 Y C -1.768 174.315 175.900 0.305 0.000 1.179 302 Y CA -2.448 55.779 58.100 0.211 0.000 1.050 302 Y CB 0.834 39.317 38.460 0.037 0.000 1.308 302 Y HN 0.609 nan 8.280 nan 0.000 0.456 303 W N 1.314 122.779 121.300 0.276 0.000 2.799 303 W HA 0.866 5.526 4.660 -0.000 0.000 0.349 303 W C -2.249 174.430 176.519 0.267 0.000 1.100 303 W CA -1.689 55.751 57.345 0.159 0.000 1.174 303 W CB 0.852 30.372 29.460 0.098 0.000 1.427 303 W HN 0.548 nan 8.180 nan 0.000 0.547 304 V N 2.396 122.456 119.914 0.244 0.000 2.495 304 V HA 0.296 4.415 4.120 -0.000 0.000 0.298 304 V C -0.074 176.081 176.094 0.101 0.000 1.031 304 V CA -1.081 61.264 62.300 0.075 0.000 0.871 304 V CB 1.578 33.497 31.823 0.161 0.000 0.988 304 V HN 0.527 nan 8.190 nan 0.000 0.432 305 K N 3.403 123.746 120.400 -0.095 0.000 2.227 305 K HA 0.781 5.101 4.320 -0.000 0.000 0.280 305 K C -0.533 176.128 176.600 0.102 0.000 1.041 305 K CA -0.085 56.234 56.287 0.054 0.000 0.905 305 K CB 1.123 33.559 32.500 -0.107 0.000 1.068 305 K HN 0.937 nan 8.250 nan 0.000 0.470 306 A N 3.438 126.358 122.820 0.167 0.000 2.608 306 A HA 0.241 4.560 4.320 -0.000 0.000 0.292 306 A C -0.523 177.161 177.584 0.165 0.000 1.066 306 A CA -0.761 51.358 52.037 0.137 0.000 0.676 306 A CB 1.200 20.276 19.000 0.126 0.000 1.277 306 A HN 0.806 nan 8.150 nan 0.000 0.413 307 D N 0.327 120.828 120.400 0.170 0.000 2.194 307 D HA 0.270 4.910 4.640 -0.000 0.000 0.204 307 D C 0.827 177.319 176.300 0.320 0.000 0.964 307 D CA 1.982 56.127 54.000 0.241 0.000 0.846 307 D CB 0.347 41.281 40.800 0.223 0.000 0.962 307 D HN 0.830 nan 8.370 nan 0.000 0.490 308 A N 0.195 123.162 122.820 0.244 0.000 2.475 308 A HA 0.574 4.894 4.320 -0.000 0.000 0.301 308 A C -1.030 176.650 177.584 0.161 0.000 1.059 308 A CA -0.527 51.642 52.037 0.220 0.000 0.710 308 A CB 2.198 21.351 19.000 0.255 0.000 1.288 308 A HN -0.094 nan 8.150 nan 0.000 0.408 309 V N 2.711 122.720 119.914 0.160 0.000 2.487 309 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 309 V C -0.630 175.555 176.094 0.151 0.000 1.028 309 V CA -0.207 62.166 62.300 0.123 0.000 0.860 309 V CB 1.570 33.448 31.823 0.092 0.000 0.991 309 V HN 0.729 nan 8.190 nan 0.000 0.427 310 I N 5.701 126.337 120.570 0.110 0.000 2.354 310 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 310 I C -0.723 175.441 176.117 0.078 0.000 1.007 310 I CA -0.576 60.794 61.300 0.116 0.000 1.167 310 I CB 1.410 39.443 38.000 0.056 0.000 1.320 310 I HN 0.239 nan 8.210 nan 0.000 0.458 311 L N 6.130 127.400 121.223 0.078 0.000 2.278 311 L HA 0.398 4.737 4.340 -0.000 0.000 0.287 311 L C 0.721 177.619 176.870 0.046 0.000 1.072 311 L CA 0.108 54.976 54.840 0.047 0.000 0.819 311 L CB 0.947 43.025 42.059 0.032 0.000 1.176 311 L HN 0.707 nan 8.230 nan 0.000 0.435 312 A N 1.875 124.716 122.820 0.035 0.000 2.959 312 A HA 0.307 4.627 4.320 -0.000 0.000 0.280 312 A C 1.023 178.625 177.584 0.029 0.000 0.953 312 A CA -0.101 51.959 52.037 0.039 0.000 1.047 312 A CB -0.199 18.828 19.000 0.044 0.000 1.147 312 A HN 0.725 nan 8.150 nan 0.000 0.489 313 T N -3.188 111.381 114.554 0.024 0.000 3.107 313 T HA 0.467 4.817 4.350 -0.000 0.000 0.249 313 T C 1.139 175.853 174.700 0.023 0.000 1.096 313 T CA 0.783 62.896 62.100 0.021 0.000 1.012 313 T CB -0.166 68.713 68.868 0.018 0.000 0.977 313 T HN 2.018 nan 8.240 nan 0.000 0.527 314 G N -0.037 108.775 108.800 0.020 0.000 2.698 314 G HA2 0.270 4.230 3.960 -0.000 0.000 0.225 314 G HA3 0.270 4.230 3.960 -0.000 0.000 0.225 314 G C 0.025 174.919 174.900 -0.010 0.000 1.345 314 G CA -0.578 44.522 45.100 0.001 0.000 0.871 314 G HN 0.865 nan 8.290 nan 0.000 0.540 315 G N -1.752 107.009 108.800 -0.064 0.000 2.583 315 G HA2 0.768 4.727 3.960 -0.000 0.000 0.280 315 G HA3 0.768 4.727 3.960 -0.000 0.000 0.280 315 G C 0.308 175.237 174.900 0.048 0.000 1.376 315 G CA 0.251 45.303 45.100 -0.078 0.000 1.043 315 G HN 1.683 nan 8.290 nan 0.000 0.538 316 F N -2.035 117.862 119.950 -0.089 0.000 2.805 316 F HA 0.623 5.150 4.527 -0.000 0.000 0.317 316 F C 1.502 177.276 175.800 -0.043 0.000 1.146 316 F CA -0.512 57.456 58.000 -0.053 0.000 1.265 316 F CB 0.100 39.072 39.000 -0.046 0.000 0.992 316 F HN 0.350 nan 8.300 nan 0.000 0.511 317 A N 0.562 123.251 122.820 -0.218 0.000 2.168 317 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 317 A C 2.152 179.711 177.584 -0.041 0.000 1.152 317 A CA 1.178 53.096 52.037 -0.197 0.000 0.716 317 A CB -0.342 18.541 19.000 -0.194 0.000 0.794 317 A HN 0.320 nan 8.150 nan 0.000 0.465 318 K N 0.591 120.999 120.400 0.012 0.000 2.365 318 K HA -0.008 4.312 4.320 -0.000 0.000 0.197 318 K C 0.512 177.153 176.600 0.068 0.000 1.042 318 K CA 0.359 56.672 56.287 0.043 0.000 0.987 318 K CB -0.162 32.368 32.500 0.050 0.000 0.779 318 K HN 0.334 nan 8.250 nan 0.000 0.484 319 N N 1.525 120.286 118.700 0.102 0.000 2.663 319 N HA -0.016 4.723 4.740 -0.000 0.000 0.250 319 N C 0.008 175.586 175.510 0.113 0.000 1.129 319 N CA 0.130 53.250 53.050 0.116 0.000 0.995 319 N CB -0.330 38.252 38.487 0.159 0.000 1.324 319 N HN 0.269 nan 8.380 nan 0.000 0.512 320 N N 1.914 120.659 118.700 0.075 0.000 2.309 320 N HA -0.152 4.588 4.740 -0.000 0.000 0.182 320 N C 1.144 176.687 175.510 0.054 0.000 1.018 320 N CA 0.605 53.692 53.050 0.062 0.000 0.876 320 N CB 0.269 38.790 38.487 0.056 0.000 0.972 320 N HN 0.656 nan 8.380 nan 0.000 0.434 321 E N 0.993 121.222 120.200 0.048 0.000 2.058 321 E HA -0.231 4.118 4.350 -0.000 0.000 0.194 321 E C 2.143 178.762 176.600 0.032 0.000 0.997 321 E CA 0.986 57.404 56.400 0.030 0.000 0.801 321 E CB -0.035 29.675 29.700 0.018 0.000 0.746 321 E HN 0.283 nan 8.360 nan 0.000 0.450 322 R N -0.043 120.490 120.500 0.055 0.000 2.093 322 R HA -0.059 4.281 4.340 -0.000 0.000 0.224 322 R C 2.311 178.694 176.300 0.140 0.000 1.101 322 R CA 0.927 57.050 56.100 0.038 0.000 0.979 322 R CB -0.000 30.277 30.300 -0.037 0.000 0.877 322 R HN 0.080 nan 8.270 nan 0.000 0.441 323 V N 1.257 121.303 119.914 0.221 0.000 2.255 323 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 323 V C 2.450 178.579 176.094 0.057 0.000 1.051 323 V CA 2.122 64.525 62.300 0.173 0.000 1.018 323 V CB -0.739 31.120 31.823 0.061 0.000 0.641 323 V HN 0.561 nan 8.190 nan 0.000 0.445 324 A N -0.718 122.115 122.820 0.021 0.000 2.015 324 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 324 A C 2.239 179.815 177.584 -0.012 0.000 1.163 324 A CA 1.724 53.752 52.037 -0.015 0.000 0.646 324 A CB -0.407 18.586 19.000 -0.012 0.000 0.806 324 A HN 0.567 nan 8.150 nan 0.000 0.448 325 K N -0.598 119.802 120.400 -0.001 0.000 2.211 325 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 325 K C 1.597 178.186 176.600 -0.018 0.000 1.050 325 K CA 1.016 57.294 56.287 -0.014 0.000 0.945 325 K CB -0.199 32.288 32.500 -0.022 0.000 0.732 325 K HN 0.463 nan 8.250 nan 0.000 0.451 326 L N -0.126 121.098 121.223 0.001 0.000 2.202 326 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 326 L C 0.480 177.330 176.870 -0.033 0.000 1.083 326 L CA 0.483 55.319 54.840 -0.007 0.000 0.790 326 L CB 0.330 42.422 42.059 0.056 0.000 0.942 326 L HN 0.074 nan 8.230 nan 0.000 0.452 327 D N -1.067 119.313 120.400 -0.034 0.000 2.330 327 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 327 D C -2.120 174.131 176.300 -0.082 0.000 1.306 327 D CA -1.770 52.193 54.000 -0.062 0.000 0.956 327 D CB 1.472 42.229 40.800 -0.071 0.000 1.261 327 D HN -0.187 nan 8.370 nan 0.000 0.544 328 P HA -0.082 nan 4.420 nan 0.000 0.225 328 P C 1.237 178.483 177.300 -0.090 0.000 1.148 328 P CA 0.713 63.776 63.100 -0.062 0.000 0.779 328 P CB 0.165 31.843 31.700 -0.037 0.000 0.780 329 S N -1.273 114.357 115.700 -0.117 0.000 2.555 329 S HA 0.005 4.475 4.470 -0.000 0.000 0.230 329 S C 1.402 175.767 174.600 -0.391 0.000 0.978 329 S CA 0.578 58.688 58.200 -0.148 0.000 0.934 329 S CB -1.149 61.989 63.200 -0.102 0.000 0.766 329 S HN 0.143 nan 8.310 nan 0.000 0.533 330 L N 0.469 121.403 121.223 -0.482 0.000 2.728 330 L HA 0.346 4.686 4.340 -0.000 0.000 0.238 330 L C 0.865 177.462 176.870 -0.456 0.000 1.143 330 L CA -0.317 53.986 54.840 -0.894 0.000 0.937 330 L CB -0.045 41.665 42.059 -0.583 0.000 1.225 330 L HN 0.211 nan 8.230 nan 0.000 0.507 331 K N 1.126 121.417 120.400 -0.182 0.000 2.451 331 K HA 0.179 4.499 4.320 -0.000 0.000 0.280 331 K C 1.196 177.873 176.600 0.128 0.000 1.020 331 K CA 1.010 57.289 56.287 -0.014 0.000 1.008 331 K CB 0.450 32.950 32.500 0.000 0.000 0.917 331 K HN 0.200 nan 8.250 nan 0.000 0.478 332 G N 3.287 112.171 108.800 0.140 0.000 2.179 332 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 332 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 332 G C -0.170 174.896 174.900 0.278 0.000 0.977 332 G CA -0.001 45.204 45.100 0.176 0.000 0.641 332 G HN 0.491 nan 8.290 nan 0.000 0.533 333 F N 0.882 120.828 119.950 -0.007 0.000 2.450 333 F HA 0.584 5.111 4.527 -0.000 0.000 0.339 333 F C 1.528 177.320 175.800 -0.012 0.000 1.146 333 F CA -1.530 56.462 58.000 -0.013 0.000 1.267 333 F CB 0.357 39.350 39.000 -0.012 0.000 1.178 333 F HN 0.025 nan 8.300 nan 0.000 0.585 334 I N 0.996 121.633 120.570 0.112 0.000 2.720 334 I HA 0.126 4.295 4.170 -0.000 0.000 0.287 334 I C 0.479 176.644 176.117 0.081 0.000 1.090 334 I CA 0.008 61.340 61.300 0.053 0.000 1.384 334 I CB 0.921 38.911 38.000 -0.016 0.000 1.420 334 I HN 0.465 nan 8.210 nan 0.000 0.575 335 S N 1.349 117.080 115.700 0.052 0.000 2.578 335 S HA 0.286 4.756 4.470 -0.000 0.000 0.301 335 S C 0.864 175.491 174.600 0.045 0.000 1.091 335 S CA -0.424 57.811 58.200 0.060 0.000 1.032 335 S CB 1.388 64.615 63.200 0.046 0.000 1.064 335 S HN 0.767 nan 8.310 nan 0.000 0.508 336 T N 0.823 115.429 114.554 0.086 0.000 3.113 336 T HA 0.165 4.514 4.350 -0.000 0.000 0.256 336 T C 0.554 175.299 174.700 0.074 0.000 1.131 336 T CA 0.236 62.395 62.100 0.098 0.000 1.074 336 T CB -0.629 68.383 68.868 0.241 0.000 0.944 336 T HN 0.553 nan 8.240 nan 0.000 0.516 337 N N 1.988 120.716 118.700 0.047 0.000 2.463 337 N HA 0.294 5.034 4.740 -0.000 0.000 0.270 337 N C -0.222 175.303 175.510 0.025 0.000 1.205 337 N CA -0.798 52.270 53.050 0.029 0.000 0.974 337 N CB 0.856 39.347 38.487 0.007 0.000 1.197 337 N HN 0.468 nan 8.380 nan 0.000 0.504 338 Q N 0.654 120.478 119.800 0.041 0.000 2.454 338 Q HA 0.158 4.498 4.340 -0.000 0.000 0.247 338 Q C -2.052 173.982 176.000 0.057 0.000 1.028 338 Q CA -0.854 54.985 55.803 0.060 0.000 0.910 338 Q CB 0.178 28.973 28.738 0.096 0.000 1.276 338 Q HN 0.331 nan 8.270 nan 0.000 0.489 339 P HA -0.115 nan 4.420 nan 0.000 0.222 339 P C 0.696 178.075 177.300 0.132 0.000 1.147 339 P CA 1.666 64.828 63.100 0.104 0.000 0.790 339 P CB -0.015 31.793 31.700 0.179 0.000 0.780 340 G N -0.124 108.757 108.800 0.135 0.000 2.985 340 G HA2 0.138 4.098 3.960 -0.000 0.000 0.209 340 G HA3 0.138 4.098 3.960 -0.000 0.000 0.209 340 G C 0.944 175.893 174.900 0.082 0.000 1.165 340 G CA 0.267 45.435 45.100 0.114 0.000 0.776 340 G HN 0.383 nan 8.290 nan 0.000 0.541 341 A N 1.065 123.928 122.820 0.071 0.000 3.063 341 A HA 0.467 4.787 4.320 -0.000 0.000 0.263 341 A C 1.253 178.884 177.584 0.080 0.000 1.736 341 A CA 0.150 52.220 52.037 0.056 0.000 1.408 341 A CB -0.491 18.524 19.000 0.024 0.000 1.108 341 A HN 0.750 nan 8.150 nan 0.000 0.621 342 V N -2.220 117.748 119.914 0.091 0.000 3.477 342 V HA 0.565 4.685 4.120 -0.000 0.000 0.297 342 V C 1.066 177.229 176.094 0.114 0.000 1.433 342 V CA 0.407 62.773 62.300 0.110 0.000 1.052 342 V CB -0.611 31.254 31.823 0.071 0.000 0.895 342 V HN 1.545 nan 8.190 nan 0.000 0.438 343 G N 2.063 110.929 108.800 0.111 0.000 2.141 343 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.231 343 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.231 343 G C 0.446 175.339 174.900 -0.012 0.000 0.984 343 G CA 0.479 45.618 45.100 0.065 0.000 0.660 343 G HN 0.696 nan 8.290 nan 0.000 0.525 344 D N 0.594 120.996 120.400 0.003 0.000 2.219 344 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 344 D C 2.208 178.501 176.300 -0.012 0.000 0.970 344 D CA 1.586 55.578 54.000 -0.013 0.000 0.851 344 D CB -1.115 39.683 40.800 -0.003 0.000 0.943 344 D HN 0.660 nan 8.370 nan 0.000 0.488 345 G N 1.260 110.061 108.800 0.001 0.000 2.418 345 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 345 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 345 G C 1.904 176.797 174.900 -0.012 0.000 1.158 345 G CA 0.655 45.756 45.100 0.000 0.000 0.771 345 G HN 0.309 nan 8.290 nan 0.000 0.545 346 L N 0.533 121.744 121.223 -0.020 0.000 2.079 346 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 346 L C 2.488 179.323 176.870 -0.059 0.000 1.081 346 L CA 1.259 56.072 54.840 -0.045 0.000 0.752 346 L CB -0.327 41.680 42.059 -0.086 0.000 0.896 346 L HN 0.146 nan 8.230 nan 0.000 0.433 347 D N -0.556 119.807 120.400 -0.062 0.000 2.117 347 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 347 D C 2.346 178.621 176.300 -0.041 0.000 0.982 347 D CA 1.027 54.991 54.000 -0.060 0.000 0.828 347 D CB -0.250 40.516 40.800 -0.057 0.000 0.967 347 D HN 0.104 nan 8.370 nan 0.000 0.464 348 V N 1.728 121.625 119.914 -0.029 0.000 2.287 348 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 348 V C 2.585 178.666 176.094 -0.023 0.000 1.053 348 V CA 1.947 64.236 62.300 -0.020 0.000 1.027 348 V CB -0.865 30.953 31.823 -0.009 0.000 0.646 348 V HN 0.188 nan 8.190 nan 0.000 0.447 349 A N -0.681 122.125 122.820 -0.024 0.000 1.883 349 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 349 A C 2.212 179.775 177.584 -0.036 0.000 1.186 349 A CA 2.006 54.026 52.037 -0.028 0.000 0.624 349 A CB -0.531 18.453 19.000 -0.027 0.000 0.822 349 A HN 0.613 nan 8.150 nan 0.000 0.444 350 E N -0.254 119.921 120.200 -0.043 0.000 2.110 350 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 350 E C 1.556 178.131 176.600 -0.042 0.000 0.988 350 E CA 1.016 57.388 56.400 -0.046 0.000 0.804 350 E CB -0.189 29.478 29.700 -0.055 0.000 0.745 350 E HN 0.537 nan 8.360 nan 0.000 0.458 351 N N 0.550 119.226 118.700 -0.039 0.000 2.381 351 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 351 N C 1.299 176.788 175.510 -0.035 0.000 1.025 351 N CA 0.928 53.956 53.050 -0.037 0.000 0.888 351 N CB -0.063 38.403 38.487 -0.034 0.000 0.965 351 N HN 0.087 nan 8.380 nan 0.000 0.438 352 A N -0.344 122.456 122.820 -0.033 0.000 2.238 352 A HA 0.429 4.748 4.320 -0.000 0.000 0.208 352 A C 1.473 179.035 177.584 -0.037 0.000 1.177 352 A CA 0.767 52.784 52.037 -0.033 0.000 0.804 352 A CB -0.231 18.752 19.000 -0.029 0.000 0.823 352 A HN 0.301 nan 8.150 nan 0.000 0.482 353 G N -1.886 106.891 108.800 -0.038 0.000 2.159 353 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.227 353 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.227 353 G C 0.660 175.535 174.900 -0.041 0.000 0.986 353 G CA 0.072 45.149 45.100 -0.038 0.000 0.651 353 G HN 1.371 nan 8.290 nan 0.000 0.523 354 G N 0.294 109.068 108.800 -0.044 0.000 2.441 354 G HA2 0.678 4.638 3.960 -0.000 0.000 0.243 354 G HA3 0.678 4.638 3.960 -0.000 0.000 0.243 354 G C 0.517 175.393 174.900 -0.041 0.000 1.281 354 G CA 0.879 45.951 45.100 -0.046 0.000 0.854 354 G HN 1.499 nan 8.290 nan 0.000 0.560 355 A N 1.694 124.491 122.820 -0.038 0.000 2.271 355 A HA 0.756 5.076 4.320 -0.000 0.000 0.288 355 A C 0.142 177.707 177.584 -0.032 0.000 1.094 355 A CA -0.536 51.481 52.037 -0.034 0.000 0.828 355 A CB 0.679 19.662 19.000 -0.028 0.000 1.091 355 A HN 0.662 nan 8.150 nan 0.000 0.493 356 L N 0.470 121.674 121.223 -0.030 0.000 2.330 356 L HA 0.647 4.986 4.340 -0.000 0.000 0.271 356 L C 0.069 176.933 176.870 -0.010 0.000 1.013 356 L CA -0.758 54.068 54.840 -0.023 0.000 0.816 356 L CB 1.864 43.902 42.059 -0.036 0.000 1.287 356 L HN 0.971 nan 8.230 nan 0.000 0.435 357 K N -0.841 119.565 120.400 0.009 0.000 2.512 357 K HA 0.461 4.780 4.320 -0.000 0.000 0.263 357 K C -0.946 175.693 176.600 0.065 0.000 0.966 357 K CA -0.765 55.538 56.287 0.027 0.000 0.851 357 K CB 2.022 34.537 32.500 0.025 0.000 1.395 357 K HN 0.393 nan 8.250 nan 0.000 0.440 358 D N 0.772 121.228 120.400 0.092 0.000 2.911 358 D HA -0.164 4.476 4.640 -0.000 0.000 0.227 358 D C 0.650 177.015 176.300 0.108 0.000 1.164 358 D CA 1.021 55.138 54.000 0.195 0.000 0.782 358 D CB -0.560 40.425 40.800 0.307 0.000 1.094 358 D HN 0.638 nan 8.370 nan 0.000 0.425 359 M N -0.330 119.283 119.600 0.022 0.000 2.394 359 M HA -0.123 4.356 4.480 -0.000 0.000 0.264 359 M C 2.237 178.550 176.300 0.022 0.000 1.073 359 M CA 1.224 56.569 55.300 0.076 0.000 1.111 359 M CB -0.419 32.204 32.600 0.039 0.000 1.401 359 M HN 0.304 nan 8.290 nan 0.000 0.448 360 Q N -0.087 119.594 119.800 -0.198 0.000 2.436 360 Q HA -0.118 4.222 4.340 -0.000 0.000 0.209 360 Q C -0.527 175.319 176.000 -0.256 0.000 0.965 360 Q CA 0.834 56.477 55.803 -0.267 0.000 0.910 360 Q CB -0.721 27.773 28.738 -0.406 0.000 0.980 360 Q HN 0.375 nan 8.270 nan 0.000 0.491 361 Y N 1.277 121.597 120.300 0.035 0.000 2.535 361 Y HA 0.460 5.010 4.550 -0.000 0.000 0.349 361 Y C 0.046 175.944 175.900 -0.005 0.000 0.992 361 Y CA -0.910 57.200 58.100 0.017 0.000 1.248 361 Y CB 0.445 38.921 38.460 0.027 0.000 1.124 361 Y HN -0.032 nan 8.280 nan 0.000 0.520 362 I N 2.979 123.609 120.570 0.099 0.000 2.498 362 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 362 I C -0.519 175.608 176.117 0.017 0.000 1.032 362 I CA -1.017 60.281 61.300 -0.004 0.000 1.073 362 I CB 2.200 40.146 38.000 -0.090 0.000 1.251 362 I HN 0.421 nan 8.210 nan 0.000 0.426 363 Q N 5.042 124.863 119.800 0.036 0.000 2.257 363 Q HA 0.721 5.061 4.340 -0.000 0.000 0.255 363 Q C -1.012 175.036 176.000 0.081 0.000 0.920 363 Q CA -0.639 55.204 55.803 0.066 0.000 0.927 363 Q CB 1.847 30.643 28.738 0.097 0.000 1.229 363 Q HN 0.789 nan 8.270 nan 0.000 0.433 364 A N 2.829 125.688 122.820 0.064 0.000 2.301 364 A HA 0.725 5.045 4.320 -0.000 0.000 0.312 364 A C -0.511 177.097 177.584 0.040 0.000 1.182 364 A CA -0.288 51.800 52.037 0.086 0.000 0.826 364 A CB 1.065 20.130 19.000 0.109 0.000 1.134 364 A HN 0.870 nan 8.150 nan 0.000 0.501 365 A N 3.853 126.657 122.820 -0.027 0.000 2.454 365 A HA 0.553 4.873 4.320 -0.000 0.000 0.260 365 A C -1.664 175.860 177.584 -0.101 0.000 1.106 365 A CA -1.228 50.685 52.037 -0.207 0.000 0.780 365 A CB -0.096 18.614 19.000 -0.483 0.000 1.044 365 A HN 0.563 nan 8.150 nan 0.000 0.498 366 P HA -0.042 nan 4.420 nan 0.000 0.218 366 P C 0.615 177.871 177.300 -0.073 0.000 1.149 366 P CA 1.653 64.723 63.100 -0.051 0.000 0.817 366 P CB 0.094 31.766 31.700 -0.046 0.000 0.785 367 T N -2.581 111.908 114.554 -0.109 0.000 3.250 367 T HA 0.498 4.848 4.350 -0.000 0.000 0.391 367 T C -0.443 174.175 174.700 -0.136 0.000 1.502 367 T CA -0.868 61.160 62.100 -0.120 0.000 1.320 367 T CB -0.500 68.292 68.868 -0.127 0.000 1.102 367 T HN -0.180 nan 8.240 nan 0.000 0.610 368 L N 2.920 124.072 121.223 -0.119 0.000 2.331 368 L HA 0.560 4.899 4.340 -0.000 0.000 0.278 368 L C 0.638 177.436 176.870 -0.121 0.000 1.106 368 L CA -0.035 54.740 54.840 -0.108 0.000 0.824 368 L CB 1.258 43.265 42.059 -0.086 0.000 1.142 368 L HN 0.679 nan 8.230 nan 0.000 0.443 369 S N 3.225 118.859 115.700 -0.110 0.000 2.525 369 S HA 0.067 4.537 4.470 -0.000 0.000 0.285 369 S C 1.230 175.770 174.600 -0.100 0.000 1.283 369 S CA -0.458 57.680 58.200 -0.104 0.000 1.072 369 S CB 0.705 63.867 63.200 -0.065 0.000 0.867 369 S HN 0.572 nan 8.310 nan 0.000 0.492 370 V N 6.490 126.332 119.914 -0.120 0.000 2.307 370 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 370 V C 2.571 178.614 176.094 -0.085 0.000 1.045 370 V CA 2.151 64.381 62.300 -0.118 0.000 1.024 370 V CB -0.723 31.012 31.823 -0.147 0.000 0.651 370 V HN 0.946 nan 8.190 nan 0.000 0.449 371 K N 0.188 120.549 120.400 -0.065 0.000 2.026 371 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 371 K C 1.993 178.566 176.600 -0.045 0.000 1.048 371 K CA 1.763 58.025 56.287 -0.043 0.000 0.929 371 K CB -0.511 31.979 32.500 -0.016 0.000 0.713 371 K HN 0.502 nan 8.250 nan 0.000 0.439 372 G N -0.994 107.787 108.800 -0.033 0.000 2.777 372 G HA2 0.078 4.038 3.960 -0.000 0.000 0.211 372 G HA3 0.078 4.038 3.960 -0.000 0.000 0.211 372 G C 0.843 175.707 174.900 -0.059 0.000 1.149 372 G CA 0.437 45.522 45.100 -0.025 0.000 0.785 372 G HN 0.539 nan 8.290 nan 0.000 0.536 373 G N -0.850 107.907 108.800 -0.071 0.000 2.203 373 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.263 373 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.263 373 G C 0.333 175.179 174.900 -0.090 0.000 1.012 373 G CA 0.965 46.012 45.100 -0.088 0.000 0.749 373 G HN 1.575 nan 8.290 nan 0.000 0.512 374 V N -3.592 116.285 119.914 -0.061 0.000 3.001 374 V HA 0.901 5.020 4.120 -0.000 0.000 0.314 374 V C 0.452 176.542 176.094 -0.006 0.000 1.099 374 V CA -0.990 61.285 62.300 -0.041 0.000 0.989 374 V CB 1.926 33.735 31.823 -0.024 0.000 1.040 374 V HN 0.787 nan 8.190 nan 0.000 0.434 375 M N 3.191 122.799 119.600 0.014 0.000 2.248 375 M HA 0.451 4.931 4.480 -0.000 0.000 0.345 375 M C -0.734 175.576 176.300 0.017 0.000 1.243 375 M CA 0.710 56.008 55.300 -0.003 0.000 1.090 375 M CB 0.617 33.232 32.600 0.026 0.000 1.683 375 M HN 0.598 nan 8.290 nan 0.000 0.450 376 V N 5.264 125.108 119.914 -0.116 0.000 2.357 376 V HA 0.301 4.420 4.120 -0.000 0.000 0.284 376 V C 0.325 176.323 176.094 -0.160 0.000 1.018 376 V CA -0.783 61.339 62.300 -0.296 0.000 0.841 376 V CB 1.068 32.564 31.823 -0.544 0.000 0.991 376 V HN 0.951 nan 8.190 nan 0.000 0.437 377 T N 2.469 117.024 114.554 0.001 0.000 2.932 377 T HA 0.000 4.350 4.350 -0.000 0.000 0.312 377 T C 1.259 175.921 174.700 -0.064 0.000 1.071 377 T CA 0.404 62.505 62.100 0.001 0.000 1.128 377 T CB 0.611 69.525 68.868 0.077 0.000 0.984 377 T HN 0.962 nan 8.240 nan 0.000 0.549 378 E N 2.875 123.034 120.200 -0.067 0.000 2.267 378 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 378 E C 2.038 178.604 176.600 -0.057 0.000 0.998 378 E CA 1.181 57.539 56.400 -0.071 0.000 0.830 378 E CB -0.392 29.270 29.700 -0.064 0.000 0.751 378 E HN 0.794 nan 8.360 nan 0.000 0.491 379 A N 0.141 122.938 122.820 -0.039 0.000 2.070 379 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 379 A C 2.271 179.813 177.584 -0.070 0.000 1.159 379 A CA 1.150 53.163 52.037 -0.039 0.000 0.656 379 A CB -0.349 18.639 19.000 -0.020 0.000 0.800 379 A HN 0.232 nan 8.150 nan 0.000 0.453 380 V N -0.122 119.733 119.914 -0.098 0.000 2.343 380 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 380 V C 2.626 178.637 176.094 -0.138 0.000 1.051 380 V CA 2.268 64.462 62.300 -0.176 0.000 1.036 380 V CB -0.752 30.921 31.823 -0.249 0.000 0.654 380 V HN 0.558 nan 8.190 nan 0.000 0.451 381 R N 0.150 120.592 120.500 -0.096 0.000 2.073 381 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 381 R C 2.522 178.794 176.300 -0.046 0.000 1.120 381 R CA 1.341 57.400 56.100 -0.069 0.000 0.967 381 R CB -0.871 29.384 30.300 -0.076 0.000 0.862 381 R HN 0.567 nan 8.270 nan 0.000 0.436 382 G N 0.957 109.730 108.800 -0.045 0.000 2.450 382 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 382 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 382 G C 1.108 175.996 174.900 -0.019 0.000 1.130 382 G CA 0.838 45.922 45.100 -0.027 0.000 0.760 382 G HN 0.253 nan 8.290 nan 0.000 0.557 383 N N -0.087 118.592 118.700 -0.036 0.000 2.398 383 N HA 0.278 5.018 4.740 -0.000 0.000 0.188 383 N C 1.452 176.959 175.510 -0.004 0.000 1.122 383 N CA 0.983 54.015 53.050 -0.029 0.000 0.866 383 N CB 0.532 38.983 38.487 -0.060 0.000 0.970 383 N HN 0.413 nan 8.380 nan 0.000 0.462 384 G N -1.721 107.085 108.800 0.011 0.000 2.485 384 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.181 384 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.181 384 G C 0.229 175.174 174.900 0.074 0.000 0.999 384 G CA -0.151 44.992 45.100 0.072 0.000 0.721 384 G HN 0.461 nan 8.290 nan 0.000 0.486 385 A N 0.783 123.619 122.820 0.027 0.000 2.466 385 A HA 0.632 4.952 4.320 -0.000 0.000 0.238 385 A C 0.788 178.344 177.584 -0.047 0.000 1.074 385 A CA 0.747 52.823 52.037 0.065 0.000 0.774 385 A CB -0.099 18.950 19.000 0.082 0.000 1.015 385 A HN 1.538 nan 8.150 nan 0.000 0.498 386 I N -1.615 118.894 120.570 -0.101 0.000 3.100 386 I HA 0.759 4.928 4.170 -0.000 0.000 0.312 386 I C -0.799 175.230 176.117 -0.147 0.000 1.063 386 I CA -1.135 60.019 61.300 -0.243 0.000 1.031 386 I CB 1.529 39.248 38.000 -0.468 0.000 1.243 386 I HN 0.458 nan 8.210 nan 0.000 0.483 387 L N 3.160 124.240 121.223 -0.238 0.000 2.346 387 L HA 0.715 5.055 4.340 -0.000 0.000 0.276 387 L C -0.499 176.322 176.870 -0.081 0.000 1.006 387 L CA -0.919 53.825 54.840 -0.159 0.000 0.817 387 L CB 1.956 43.820 42.059 -0.325 0.000 1.272 387 L HN 0.612 nan 8.230 nan 0.000 0.421 388 V N -0.500 119.522 119.914 0.180 0.000 3.040 388 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 388 V C -0.661 175.673 176.094 0.400 0.000 1.115 388 V CA -0.888 61.577 62.300 0.276 0.000 0.998 388 V CB 1.875 33.769 31.823 0.118 0.000 1.042 388 V HN 0.842 nan 8.190 nan 0.000 0.433 389 N N 2.198 121.066 118.700 0.281 0.000 2.476 389 N HA 0.418 5.158 4.740 -0.000 0.000 0.287 389 N C 0.685 176.257 175.510 0.104 0.000 1.262 389 N CA -0.713 52.385 53.050 0.081 0.000 0.980 389 N CB 0.262 38.663 38.487 -0.145 0.000 1.163 389 N HN 0.642 nan 8.380 nan 0.000 0.592 390 R N -0.808 119.734 120.500 0.070 0.000 2.152 390 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 390 R C 0.653 176.946 176.300 -0.012 0.000 1.117 390 R CA 1.206 57.329 56.100 0.038 0.000 0.981 390 R CB -0.287 30.037 30.300 0.040 0.000 0.870 390 R HN 0.634 nan 8.270 nan 0.000 0.451 391 E N -0.529 119.670 120.200 -0.003 0.000 2.478 391 E HA -0.006 4.343 4.350 -0.000 0.000 0.198 391 E C 1.041 177.643 176.600 0.003 0.000 1.046 391 E CA 0.760 57.159 56.400 -0.002 0.000 0.870 391 E CB 0.093 29.798 29.700 0.009 0.000 0.818 391 E HN 0.512 nan 8.360 nan 0.000 0.527 392 G N 0.398 109.201 108.800 0.005 0.000 2.136 392 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.242 392 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.242 392 G C 0.039 174.963 174.900 0.041 0.000 0.989 392 G CA 0.200 45.299 45.100 -0.001 0.000 0.682 392 G HN 0.101 nan 8.290 nan 0.000 0.522 393 K N 0.007 120.460 120.400 0.089 0.000 2.156 393 K HA 0.525 4.845 4.320 -0.000 0.000 0.250 393 K C 0.744 177.456 176.600 0.185 0.000 0.955 393 K CA -0.931 55.437 56.287 0.134 0.000 0.855 393 K CB 1.627 34.219 32.500 0.153 0.000 1.101 393 K HN 0.238 nan 8.250 nan 0.000 0.434 394 R N 0.675 121.266 120.500 0.153 0.000 2.679 394 R HA 0.128 4.468 4.340 -0.000 0.000 0.269 394 R C 0.606 176.881 176.300 -0.042 0.000 1.076 394 R CA 0.314 56.409 56.100 -0.009 0.000 1.160 394 R CB 0.172 30.467 30.300 -0.008 0.000 1.054 394 R HN 0.707 nan 8.270 nan 0.000 0.507 395 F N -2.147 117.431 119.950 -0.620 0.000 3.031 395 F HA 0.412 4.938 4.527 -0.000 0.000 0.365 395 F C -0.682 174.491 175.800 -1.044 0.000 1.128 395 F CA -0.601 56.984 58.000 -0.691 0.000 1.068 395 F CB 0.580 39.442 39.000 -0.231 0.000 1.280 395 F HN 0.208 nan 8.300 nan 0.000 0.529 396 V N 1.672 120.640 119.914 -1.578 0.000 3.077 396 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 396 V C -1.367 174.338 176.094 -0.647 0.000 1.276 396 V CA -0.951 60.811 62.300 -0.897 0.000 0.993 396 V CB 1.974 33.458 31.823 -0.565 0.000 1.076 396 V HN 0.293 nan 8.190 nan 0.000 0.434 397 N N 3.270 121.828 118.700 -0.237 0.000 2.427 397 N HA 0.089 4.829 4.740 -0.000 0.000 0.269 397 N C 0.644 176.064 175.510 -0.149 0.000 1.235 397 N CA 0.550 53.550 53.050 -0.084 0.000 0.934 397 N CB 1.224 39.728 38.487 0.029 0.000 1.121 397 N HN 0.689 nan 8.380 nan 0.000 0.480 398 E N 2.551 122.649 120.200 -0.171 0.000 2.472 398 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 398 E C 0.769 177.312 176.600 -0.096 0.000 1.046 398 E CA 0.794 57.091 56.400 -0.172 0.000 0.871 398 E CB -0.194 29.395 29.700 -0.186 0.000 0.806 398 E HN 0.843 nan 8.360 nan 0.000 0.533 399 I N -3.125 117.411 120.570 -0.056 0.000 3.762 399 I HA 0.303 4.472 4.170 -0.000 0.000 0.333 399 I C 0.604 176.706 176.117 -0.026 0.000 1.566 399 I CA -0.442 60.837 61.300 -0.036 0.000 1.129 399 I CB 0.519 38.509 38.000 -0.017 0.000 1.218 399 I HN -0.211 nan 8.210 nan 0.000 0.456 400 T N 1.757 116.292 114.554 -0.032 0.000 2.753 400 T HA 0.264 4.614 4.350 -0.000 0.000 0.309 400 T C 0.849 175.535 174.700 -0.023 0.000 1.043 400 T CA 0.516 62.604 62.100 -0.020 0.000 0.964 400 T CB 0.725 69.584 68.868 -0.016 0.000 1.206 400 T HN 0.577 nan 8.240 nan 0.000 0.528 401 T N 0.055 114.599 114.554 -0.016 0.000 2.828 401 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 401 T C 1.361 176.049 174.700 -0.020 0.000 1.019 401 T CA -0.655 61.433 62.100 -0.020 0.000 1.031 401 T CB 0.509 69.366 68.868 -0.018 0.000 1.001 401 T HN 0.594 nan 8.240 nan 0.000 0.531 402 R N 0.718 121.204 120.500 -0.024 0.000 2.115 402 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 402 R C 2.119 178.417 176.300 -0.004 0.000 1.111 402 R CA 1.652 57.739 56.100 -0.022 0.000 0.976 402 R CB -0.367 29.917 30.300 -0.028 0.000 0.870 402 R HN 0.842 nan 8.270 nan 0.000 0.445 403 D N 0.926 121.327 120.400 0.002 0.000 2.117 403 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 403 D C 1.351 177.664 176.300 0.021 0.000 0.987 403 D CA 1.350 55.359 54.000 0.016 0.000 0.829 403 D CB -0.329 40.480 40.800 0.015 0.000 0.961 403 D HN 0.165 nan 8.370 nan 0.000 0.460 404 K N 0.551 120.959 120.400 0.014 0.000 2.103 404 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 404 K C 2.363 178.978 176.600 0.024 0.000 1.052 404 K CA 1.066 57.366 56.287 0.021 0.000 0.945 404 K CB -0.155 32.355 32.500 0.017 0.000 0.722 404 K HN 0.178 nan 8.250 nan 0.000 0.443 405 A N 1.291 124.116 122.820 0.008 0.000 1.902 405 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 405 A C 2.254 179.862 177.584 0.040 0.000 1.181 405 A CA 1.727 53.768 52.037 0.007 0.000 0.623 405 A CB -0.561 18.421 19.000 -0.030 0.000 0.818 405 A HN 0.151 nan 8.150 nan 0.000 0.443 406 S N -0.162 115.558 115.700 0.033 0.000 2.359 406 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 406 S C 2.316 176.954 174.600 0.064 0.000 1.035 406 S CA 1.343 59.573 58.200 0.050 0.000 1.018 406 S CB -0.488 62.749 63.200 0.061 0.000 0.876 406 S HN 0.808 nan 8.310 nan 0.000 0.448 407 A N 1.429 124.285 122.820 0.060 0.000 1.933 407 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 407 A C 2.344 179.962 177.584 0.056 0.000 1.175 407 A CA 1.738 53.809 52.037 0.057 0.000 0.628 407 A CB -1.071 17.958 19.000 0.050 0.000 0.814 407 A HN 0.519 nan 8.150 nan 0.000 0.444 408 A N 0.073 122.947 122.820 0.090 0.000 1.883 408 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 408 A C 2.123 179.766 177.584 0.098 0.000 1.186 408 A CA 1.628 53.758 52.037 0.154 0.000 0.624 408 A CB -0.637 18.523 19.000 0.267 0.000 0.822 408 A HN 0.500 nan 8.150 nan 0.000 0.444 409 I N -0.369 120.282 120.570 0.136 0.000 2.226 409 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 409 I C 2.290 178.333 176.117 -0.122 0.000 1.100 409 I CA 0.993 62.289 61.300 -0.008 0.000 1.374 409 I CB -0.312 37.722 38.000 0.056 0.000 1.057 409 I HN 0.278 nan 8.210 nan 0.000 0.413 410 L N 0.541 121.733 121.223 -0.051 0.000 2.187 410 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 410 L C 2.561 179.384 176.870 -0.077 0.000 1.100 410 L CA 1.111 55.917 54.840 -0.057 0.000 0.765 410 L CB -0.563 41.506 42.059 0.016 0.000 0.904 410 L HN 0.259 nan 8.230 nan 0.000 0.437 411 A N -1.522 121.248 122.820 -0.083 0.000 2.208 411 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 411 A C 1.005 178.494 177.584 -0.157 0.000 1.161 411 A CA 0.276 52.261 52.037 -0.088 0.000 0.782 411 A CB -0.093 18.878 19.000 -0.047 0.000 0.816 411 A HN 0.256 nan 8.150 nan 0.000 0.477 412 Q N 0.075 119.718 119.800 -0.262 0.000 2.256 412 Q HA 0.254 4.594 4.340 -0.000 0.000 0.232 412 Q C -0.241 175.643 176.000 -0.194 0.000 0.965 412 Q CA -0.089 55.524 55.803 -0.317 0.000 0.908 412 Q CB -0.058 28.337 28.738 -0.571 0.000 1.209 412 Q HN 0.229 nan 8.270 nan 0.000 0.489 413 T N 1.256 115.719 114.554 -0.152 0.000 2.822 413 T HA 0.227 4.577 4.350 -0.000 0.000 0.288 413 T C 1.065 175.712 174.700 -0.087 0.000 0.991 413 T CA 1.221 63.265 62.100 -0.094 0.000 1.176 413 T CB -0.285 68.544 68.868 -0.065 0.000 0.951 413 T HN 0.789 nan 8.240 nan 0.000 0.526 414 G N 3.398 112.151 108.800 -0.078 0.000 2.159 414 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.256 414 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.256 414 G C 0.491 175.326 174.900 -0.108 0.000 0.977 414 G CA 0.155 45.208 45.100 -0.078 0.000 0.652 414 G HN 0.804 nan 8.290 nan 0.000 0.531 415 K N -1.378 118.948 120.400 -0.123 0.000 3.069 415 K HA -0.160 4.160 4.320 -0.000 0.000 0.267 415 K C 0.740 177.238 176.600 -0.170 0.000 1.082 415 K CA 1.684 57.887 56.287 -0.140 0.000 0.782 415 K CB -1.893 30.527 32.500 -0.133 0.000 1.230 415 K HN 1.955 nan 8.250 nan 0.000 0.488 416 S N -2.627 112.962 115.700 -0.185 0.000 2.638 416 S HA 0.923 5.392 4.470 -0.000 0.000 0.274 416 S C -0.645 173.813 174.600 -0.236 0.000 1.157 416 S CA -0.571 57.497 58.200 -0.221 0.000 0.826 416 S CB 2.625 65.672 63.200 -0.255 0.000 1.139 416 S HN 0.545 nan 8.310 nan 0.000 0.474 417 A N 0.042 122.702 122.820 -0.265 0.000 2.535 417 A HA 0.866 5.185 4.320 -0.000 0.000 0.296 417 A C -2.298 175.084 177.584 -0.337 0.000 1.248 417 A CA -0.830 51.122 52.037 -0.142 0.000 0.686 417 A CB 0.552 19.617 19.000 0.110 0.000 1.315 417 A HN 0.900 nan 8.150 nan 0.000 0.460 418 Y N -0.409 119.926 120.300 0.058 0.000 2.373 418 Y HA 0.534 5.084 4.550 -0.000 0.000 0.336 418 Y C -0.229 175.692 175.900 0.034 0.000 0.979 418 Y CA -0.414 57.702 58.100 0.026 0.000 1.080 418 Y CB 1.789 40.252 38.460 0.004 0.000 1.190 418 Y HN 0.548 nan 8.280 nan 0.000 0.446 419 L N 5.079 126.393 121.223 0.152 0.000 2.410 419 L HA 0.247 4.586 4.340 -0.000 0.000 0.273 419 L C -0.574 176.405 176.870 0.183 0.000 1.152 419 L CA 0.020 54.954 54.840 0.157 0.000 0.855 419 L CB 0.208 42.373 42.059 0.177 0.000 1.129 419 L HN 0.454 nan 8.230 nan 0.000 0.463 420 I N 4.588 125.253 120.570 0.157 0.000 2.465 420 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 420 I C -0.269 175.974 176.117 0.211 0.000 1.014 420 I CA -0.378 60.968 61.300 0.076 0.000 1.093 420 I CB 1.377 39.394 38.000 0.029 0.000 1.267 420 I HN 0.441 nan 8.210 nan 0.000 0.431 421 F N 3.508 123.567 119.950 0.182 0.000 2.745 421 F HA 0.711 5.238 4.527 -0.000 0.000 0.316 421 F C -0.796 175.178 175.800 0.290 0.000 1.155 421 F CA -1.068 57.043 58.000 0.186 0.000 0.937 421 F CB 0.929 39.995 39.000 0.111 0.000 1.361 421 F HN 0.426 nan 8.300 nan 0.000 0.472 422 D N -1.047 119.615 120.400 0.437 0.000 2.616 422 D HA 0.229 4.869 4.640 -0.000 0.000 0.260 422 D C -0.147 176.381 176.300 0.379 0.000 1.158 422 D CA -0.343 53.797 54.000 0.233 0.000 1.085 422 D CB 0.611 41.417 40.800 0.009 0.000 1.222 422 D HN 0.539 nan 8.370 nan 0.000 0.626 423 D N -0.749 119.785 120.400 0.223 0.000 2.312 423 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 423 D C 1.899 178.273 176.300 0.124 0.000 0.964 423 D CA 1.051 55.182 54.000 0.218 0.000 0.877 423 D CB 0.100 40.983 40.800 0.138 0.000 0.924 423 D HN 0.454 nan 8.370 nan 0.000 0.515 424 S N -0.206 115.553 115.700 0.098 0.000 2.387 424 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 424 S C 2.199 176.837 174.600 0.064 0.000 1.026 424 S CA 0.476 58.717 58.200 0.068 0.000 0.972 424 S CB -0.479 62.757 63.200 0.059 0.000 0.814 424 S HN 0.042 nan 8.310 nan 0.000 0.477 425 V N 2.499 122.472 119.914 0.099 0.000 2.358 425 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 425 V C 2.937 179.001 176.094 -0.050 0.000 1.047 425 V CA 2.024 64.344 62.300 0.033 0.000 1.035 425 V CB -0.867 30.994 31.823 0.064 0.000 0.658 425 V HN 0.532 nan 8.190 nan 0.000 0.452 426 R N 0.614 121.122 120.500 0.014 0.000 2.083 426 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 426 R C 2.326 178.596 176.300 -0.049 0.000 1.137 426 R CA 1.967 58.025 56.100 -0.070 0.000 0.951 426 R CB -0.207 30.076 30.300 -0.028 0.000 0.851 426 R HN 0.437 nan 8.270 nan 0.000 0.434 427 K N 0.214 120.613 120.400 -0.001 0.000 2.280 427 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 427 K C 2.004 178.592 176.600 -0.019 0.000 1.047 427 K CA 1.479 57.763 56.287 -0.005 0.000 0.942 427 K CB 0.019 32.528 32.500 0.013 0.000 0.739 427 K HN 0.294 nan 8.250 nan 0.000 0.457 428 S N 0.172 115.857 115.700 -0.026 0.000 2.489 428 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 428 S C 0.536 175.108 174.600 -0.046 0.000 0.995 428 S CA 0.097 58.280 58.200 -0.029 0.000 0.934 428 S CB 0.100 63.286 63.200 -0.023 0.000 0.771 428 S HN 0.159 nan 8.310 nan 0.000 0.522 429 L N 1.982 123.165 121.223 -0.067 0.000 2.518 429 L HA 0.449 4.789 4.340 -0.000 0.000 0.262 429 L C 0.983 177.806 176.870 -0.079 0.000 0.982 429 L CA 0.140 54.936 54.840 -0.074 0.000 0.873 429 L CB 1.471 43.475 42.059 -0.091 0.000 1.198 429 L HN 0.198 nan 8.230 nan 0.000 0.427 430 S N 1.986 117.646 115.700 -0.066 0.000 2.419 430 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 430 S C 1.809 176.352 174.600 -0.094 0.000 1.016 430 S CA 1.147 59.307 58.200 -0.068 0.000 0.974 430 S CB -0.204 62.963 63.200 -0.054 0.000 0.786 430 S HN 0.624 nan 8.310 nan 0.000 0.492 431 K N 1.828 122.165 120.400 -0.105 0.000 2.218 431 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 431 K C 1.624 178.075 176.600 -0.249 0.000 1.046 431 K CA 1.438 57.620 56.287 -0.176 0.000 0.933 431 K CB -0.869 31.557 32.500 -0.123 0.000 0.728 431 K HN 0.599 nan 8.250 nan 0.000 0.454 432 I N 0.728 121.234 120.570 -0.107 0.000 2.493 432 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 432 I C 1.294 177.384 176.117 -0.045 0.000 1.160 432 I CA 1.135 62.434 61.300 -0.002 0.000 1.445 432 I CB -0.266 37.643 38.000 -0.151 0.000 1.086 432 I HN 0.185 nan 8.210 nan 0.000 0.433 433 D N 1.071 121.417 120.400 -0.091 0.000 2.219 433 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 433 D C 2.087 178.345 176.300 -0.071 0.000 0.970 433 D CA 1.034 55.000 54.000 -0.057 0.000 0.851 433 D CB -0.020 40.756 40.800 -0.040 0.000 0.943 433 D HN 0.318 nan 8.370 nan 0.000 0.488 434 K N -0.111 120.179 120.400 -0.183 0.000 2.057 434 K HA -0.130 4.189 4.320 -0.000 0.000 0.206 434 K C 2.011 178.490 176.600 -0.201 0.000 1.050 434 K CA 0.844 56.996 56.287 -0.225 0.000 0.935 434 K CB -0.202 32.083 32.500 -0.357 0.000 0.715 434 K HN 0.182 nan 8.250 nan 0.000 0.439 435 Y N 0.676 120.980 120.300 0.007 0.000 2.242 435 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 435 Y C 1.956 177.873 175.900 0.030 0.000 1.137 435 Y CA 0.742 58.858 58.100 0.025 0.000 1.181 435 Y CB -0.492 37.986 38.460 0.029 0.000 0.989 435 Y HN -0.025 nan 8.280 nan 0.000 0.527 436 I N -0.521 120.140 120.570 0.151 0.000 2.252 436 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 436 I C 2.686 178.812 176.117 0.015 0.000 1.102 436 I CA 1.492 62.850 61.300 0.096 0.000 1.385 436 I CB -0.913 37.133 38.000 0.076 0.000 1.064 436 I HN 0.250 nan 8.210 nan 0.000 0.414 437 G N 0.946 109.748 108.800 0.003 0.000 2.450 437 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 437 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 437 G C 1.610 176.470 174.900 -0.066 0.000 1.130 437 G CA 0.436 45.510 45.100 -0.043 0.000 0.760 437 G HN 0.257 nan 8.290 nan 0.000 0.557 438 L N 0.816 122.061 121.223 0.036 0.000 2.456 438 L HA 0.263 4.603 4.340 -0.000 0.000 0.224 438 L C 2.004 178.901 176.870 0.044 0.000 1.148 438 L CA 1.460 56.355 54.840 0.092 0.000 0.825 438 L CB -0.263 41.894 42.059 0.162 0.000 0.937 438 L HN 0.468 nan 8.230 nan 0.000 0.450 439 G N -1.426 107.369 108.800 -0.008 0.000 2.132 439 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.234 439 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.234 439 G C 0.700 175.625 174.900 0.042 0.000 0.989 439 G CA 0.544 45.638 45.100 -0.010 0.000 0.676 439 G HN 0.859 nan 8.290 nan 0.000 0.522 440 V N -3.427 116.537 119.914 0.083 0.000 3.483 440 V HA 0.797 4.917 4.120 -0.000 0.000 0.301 440 V C 0.932 177.089 176.094 0.105 0.000 1.389 440 V CA 0.869 63.218 62.300 0.083 0.000 1.101 440 V CB 0.623 32.495 31.823 0.081 0.000 0.971 440 V HN 1.708 nan 8.190 nan 0.000 0.434 441 A N 2.115 125.016 122.820 0.135 0.000 3.105 441 A HA 0.733 5.053 4.320 -0.000 0.000 0.336 441 A C -2.411 175.285 177.584 0.187 0.000 1.042 441 A CA -1.421 50.723 52.037 0.178 0.000 0.851 441 A CB -0.009 19.139 19.000 0.247 0.000 1.068 441 A HN 0.398 nan 8.150 nan 0.000 0.477 442 P HA 0.142 nan 4.420 nan 0.000 0.266 442 P C 0.080 177.394 177.300 0.022 0.000 1.193 442 P CA 0.723 63.861 63.100 0.063 0.000 0.770 442 P CB 0.992 32.711 31.700 0.031 0.000 0.836 443 T N -0.300 114.224 114.554 -0.049 0.000 2.864 443 T HA 0.709 5.058 4.350 -0.000 0.000 0.299 443 T C -1.678 172.915 174.700 -0.178 0.000 1.166 443 T CA -0.361 61.599 62.100 -0.233 0.000 1.007 443 T CB 1.323 69.961 68.868 -0.384 0.000 1.219 443 T HN 0.596 nan 8.240 nan 0.000 0.506 444 A N 1.568 124.264 122.820 -0.207 0.000 2.601 444 A HA 0.598 4.917 4.320 -0.000 0.000 0.291 444 A C -0.397 177.154 177.584 -0.054 0.000 1.075 444 A CA -0.226 51.750 52.037 -0.101 0.000 0.671 444 A CB 1.018 19.978 19.000 -0.067 0.000 1.277 444 A HN 0.834 nan 8.150 nan 0.000 0.417 445 D N 0.039 120.431 120.400 -0.014 0.000 2.340 445 D HA 0.229 4.869 4.640 -0.000 0.000 0.220 445 D C 0.453 176.840 176.300 0.144 0.000 1.039 445 D CA 0.940 54.959 54.000 0.032 0.000 0.866 445 D CB 0.002 40.804 40.800 0.003 0.000 0.913 445 D HN 0.999 nan 8.370 nan 0.000 0.523 446 S N -1.348 114.422 115.700 0.117 0.000 2.537 446 S HA 0.325 4.795 4.470 -0.000 0.000 0.271 446 S C 0.347 174.862 174.600 -0.141 0.000 1.148 446 S CA -0.943 57.278 58.200 0.034 0.000 0.868 446 S CB 0.640 63.835 63.200 -0.008 0.000 1.115 446 S HN -0.018 nan 8.310 nan 0.000 0.461 447 L N 2.121 123.116 121.223 -0.380 0.000 2.275 447 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 447 L C 2.352 179.097 176.870 -0.208 0.000 1.119 447 L CA 0.718 55.336 54.840 -0.370 0.000 0.790 447 L CB -0.465 41.302 42.059 -0.487 0.000 0.919 447 L HN 0.688 nan 8.230 nan 0.000 0.443 448 V N -0.103 119.718 119.914 -0.156 0.000 2.427 448 V HA -0.256 3.863 4.120 -0.000 0.000 0.248 448 V C 2.447 178.483 176.094 -0.096 0.000 1.051 448 V CA 1.696 63.930 62.300 -0.111 0.000 1.048 448 V CB -0.269 31.506 31.823 -0.081 0.000 0.666 448 V HN 0.410 nan 8.190 nan 0.000 0.456 449 K N -0.498 119.850 120.400 -0.086 0.000 2.062 449 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 449 K C 2.145 178.695 176.600 -0.084 0.000 1.051 449 K CA 1.131 57.375 56.287 -0.070 0.000 0.941 449 K CB -0.237 32.232 32.500 -0.052 0.000 0.719 449 K HN 0.298 nan 8.250 nan 0.000 0.440 450 L N 0.413 121.574 121.223 -0.103 0.000 2.012 450 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 450 L C 2.271 179.055 176.870 -0.143 0.000 1.073 450 L CA 1.773 56.541 54.840 -0.119 0.000 0.748 450 L CB -0.701 41.279 42.059 -0.133 0.000 0.891 450 L HN 0.376 nan 8.230 nan 0.000 0.431 451 G N -0.721 107.986 108.800 -0.154 0.000 2.408 451 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 451 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 451 G C 1.657 176.475 174.900 -0.138 0.000 1.150 451 G CA 0.771 45.769 45.100 -0.170 0.000 0.776 451 G HN 0.279 nan 8.290 nan 0.000 0.542 452 K N -0.508 119.829 120.400 -0.103 0.000 2.148 452 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 452 K C 2.548 179.105 176.600 -0.073 0.000 1.050 452 K CA 0.792 57.032 56.287 -0.079 0.000 0.942 452 K CB -0.165 32.299 32.500 -0.061 0.000 0.724 452 K HN 0.280 nan 8.250 nan 0.000 0.446 453 M N 0.175 119.729 119.600 -0.077 0.000 2.175 453 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 453 M C 1.109 177.370 176.300 -0.063 0.000 1.063 453 M CA 1.334 56.598 55.300 -0.060 0.000 1.119 453 M CB 0.291 32.858 32.600 -0.056 0.000 1.377 453 M HN -0.006 nan 8.290 nan 0.000 0.415 454 E N -0.650 119.483 120.200 -0.111 0.000 2.498 454 E HA 0.190 4.540 4.350 -0.000 0.000 0.203 454 E C 0.745 177.249 176.600 -0.160 0.000 1.013 454 E CA 0.399 56.718 56.400 -0.135 0.000 0.927 454 E CB 0.590 30.129 29.700 -0.269 0.000 1.012 454 E HN 0.510 nan 8.360 nan 0.000 0.482 455 G N 2.146 110.866 108.800 -0.133 0.000 2.256 455 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.272 455 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.272 455 G C 0.064 174.873 174.900 -0.152 0.000 1.076 455 G CA 0.253 45.292 45.100 -0.101 0.000 0.882 455 G HN 0.216 nan 8.290 nan 0.000 0.497 456 I N 0.016 120.458 120.570 -0.214 0.000 2.474 456 I HA 0.266 4.435 4.170 -0.000 0.000 0.294 456 I C 0.098 176.133 176.117 -0.136 0.000 1.005 456 I CA -1.108 60.062 61.300 -0.218 0.000 1.113 456 I CB 1.692 39.489 38.000 -0.339 0.000 1.289 456 I HN 0.115 nan 8.210 nan 0.000 0.436 457 D N 4.775 125.119 120.400 -0.093 0.000 2.426 457 D HA -0.005 4.635 4.640 -0.000 0.000 0.261 457 D C 1.190 177.441 176.300 -0.083 0.000 1.245 457 D CA 0.400 54.357 54.000 -0.071 0.000 0.917 457 D CB 1.455 42.227 40.800 -0.046 0.000 1.123 457 D HN 0.735 nan 8.370 nan 0.000 0.508 458 G N 4.597 113.346 108.800 -0.085 0.000 2.408 458 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 458 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 458 G C 1.429 176.279 174.900 -0.084 0.000 1.150 458 G CA 0.264 45.306 45.100 -0.096 0.000 0.776 458 G HN 0.474 nan 8.290 nan 0.000 0.542 459 K N 0.666 121.028 120.400 -0.062 0.000 2.031 459 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 459 K C 2.882 179.455 176.600 -0.045 0.000 1.049 459 K CA 1.096 57.352 56.287 -0.051 0.000 0.939 459 K CB -0.333 32.145 32.500 -0.037 0.000 0.717 459 K HN 0.201 nan 8.250 nan 0.000 0.438 460 A N 1.428 124.225 122.820 -0.038 0.000 1.933 460 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 460 A C 2.073 179.639 177.584 -0.030 0.000 1.175 460 A CA 1.154 53.177 52.037 -0.023 0.000 0.628 460 A CB -0.517 18.475 19.000 -0.013 0.000 0.814 460 A HN 0.318 nan 8.150 nan 0.000 0.444 461 L N -0.171 121.018 121.223 -0.057 0.000 2.046 461 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 461 L C 2.431 179.247 176.870 -0.089 0.000 1.077 461 L CA 2.781 57.575 54.840 -0.076 0.000 0.747 461 L CB -1.088 40.899 42.059 -0.120 0.000 0.896 461 L HN 0.366 nan 8.230 nan 0.000 0.432 462 T N -0.523 113.970 114.554 -0.102 0.000 2.746 462 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 462 T C 1.685 176.351 174.700 -0.057 0.000 1.039 462 T CA 1.766 63.798 62.100 -0.113 0.000 1.142 462 T CB -0.194 68.610 68.868 -0.106 0.000 0.866 462 T HN 0.484 nan 8.240 nan 0.000 0.444 463 E N 0.435 120.616 120.200 -0.032 0.000 2.152 463 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 463 E C 2.435 179.047 176.600 0.021 0.000 0.983 463 E CA 1.051 57.449 56.400 -0.004 0.000 0.818 463 E CB -0.229 29.471 29.700 -0.001 0.000 0.758 463 E HN 0.333 nan 8.360 nan 0.000 0.467 464 T N 0.909 115.476 114.554 0.022 0.000 2.684 464 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 464 T C 2.049 176.799 174.700 0.084 0.000 1.036 464 T CA 1.200 63.332 62.100 0.055 0.000 1.148 464 T CB -0.113 68.778 68.868 0.039 0.000 0.863 464 T HN -0.012 nan 8.240 nan 0.000 0.436 465 V N 1.346 121.290 119.914 0.049 0.000 2.453 465 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 465 V C 2.811 178.985 176.094 0.133 0.000 1.048 465 V CA 1.367 63.731 62.300 0.108 0.000 1.049 465 V CB -1.120 30.731 31.823 0.047 0.000 0.672 465 V HN 0.499 nan 8.190 nan 0.000 0.457 466 A N 0.955 123.817 122.820 0.069 0.000 1.908 466 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 466 A C 2.328 179.953 177.584 0.068 0.000 1.181 466 A CA 2.383 54.456 52.037 0.061 0.000 0.627 466 A CB -0.511 18.508 19.000 0.030 0.000 0.818 466 A HN 0.556 nan 8.150 nan 0.000 0.445 467 R N -1.778 118.770 120.500 0.080 0.000 2.066 467 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 467 R C 2.028 178.388 176.300 0.100 0.000 1.131 467 R CA 1.964 58.109 56.100 0.075 0.000 0.955 467 R CB -0.897 29.450 30.300 0.079 0.000 0.851 467 R HN 0.519 nan 8.270 nan 0.000 0.432 468 Y N 1.619 121.942 120.300 0.039 0.000 2.128 468 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 468 Y C 1.589 177.515 175.900 0.043 0.000 1.154 468 Y CA 2.255 60.384 58.100 0.048 0.000 1.149 468 Y CB -0.446 38.048 38.460 0.057 0.000 0.976 468 Y HN 0.214 nan 8.280 nan 0.000 0.505 469 N N -0.368 118.334 118.700 0.002 0.000 2.205 469 N HA -0.202 4.537 4.740 -0.000 0.000 0.186 469 N C 2.147 177.590 175.510 -0.111 0.000 1.015 469 N CA 1.440 54.443 53.050 -0.078 0.000 0.862 469 N CB -0.728 37.789 38.487 0.050 0.000 0.986 469 N HN 0.427 nan 8.380 nan 0.000 0.429 470 S N 0.286 115.948 115.700 -0.065 0.000 2.402 470 S HA 0.071 4.541 4.470 -0.000 0.000 0.229 470 S C 1.867 176.412 174.600 -0.092 0.000 1.021 470 S CA 0.430 58.596 58.200 -0.057 0.000 0.974 470 S CB -0.081 63.106 63.200 -0.023 0.000 0.800 470 S HN 0.233 nan 8.310 nan 0.000 0.484 471 L N 0.831 121.970 121.223 -0.139 0.000 2.156 471 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 471 L C 2.461 179.217 176.870 -0.189 0.000 1.095 471 L CA 0.581 55.336 54.840 -0.141 0.000 0.770 471 L CB -0.520 41.468 42.059 -0.118 0.000 0.914 471 L HN 0.214 nan 8.230 nan 0.000 0.439 472 V N 0.059 119.785 119.914 -0.312 0.000 2.287 472 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 472 V C 2.718 178.734 176.094 -0.130 0.000 1.053 472 V CA 2.248 64.392 62.300 -0.261 0.000 1.027 472 V CB -0.632 30.997 31.823 -0.324 0.000 0.646 472 V HN 0.647 nan 8.190 nan 0.000 0.447 473 S N 0.761 116.398 115.700 -0.105 0.000 2.428 473 S HA -0.125 4.345 4.470 -0.000 0.000 0.230 473 S C 1.862 176.432 174.600 -0.050 0.000 1.014 473 S CA 1.260 59.425 58.200 -0.059 0.000 0.957 473 S CB -0.491 62.684 63.200 -0.042 0.000 0.784 473 S HN 0.715 nan 8.310 nan 0.000 0.499 474 S N 0.146 115.811 115.700 -0.058 0.000 2.593 474 S HA 0.445 4.915 4.470 -0.000 0.000 0.217 474 S C 1.572 176.148 174.600 -0.041 0.000 0.966 474 S CA 0.367 58.541 58.200 -0.042 0.000 0.914 474 S CB -0.675 62.501 63.200 -0.039 0.000 0.776 474 S HN 1.445 nan 8.310 nan 0.000 0.523 475 G N 1.714 110.484 108.800 -0.051 0.000 2.175 475 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.265 475 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.265 475 G C -0.097 174.783 174.900 -0.033 0.000 0.979 475 G CA 0.646 45.722 45.100 -0.039 0.000 0.663 475 G HN 0.953 nan 8.290 nan 0.000 0.533 476 K N 0.002 120.379 120.400 -0.039 0.000 2.550 476 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 476 K C -2.020 174.567 176.600 -0.021 0.000 0.943 476 K CA -0.924 55.349 56.287 -0.023 0.000 0.806 476 K CB 1.898 34.387 32.500 -0.018 0.000 1.289 476 K HN -0.008 nan 8.250 nan 0.000 0.435 477 D N 3.247 123.650 120.400 0.005 0.000 2.468 477 D HA 0.058 4.697 4.640 -0.000 0.000 0.218 477 D C 0.747 177.054 176.300 0.011 0.000 1.155 477 D CA -0.196 53.824 54.000 0.033 0.000 0.924 477 D CB 0.974 41.839 40.800 0.108 0.000 1.029 477 D HN 0.600 nan 8.370 nan 0.000 0.515 478 T N -0.054 114.487 114.554 -0.020 0.000 3.118 478 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 478 T C 0.963 175.595 174.700 -0.113 0.000 1.139 478 T CA 0.347 62.417 62.100 -0.050 0.000 1.085 478 T CB 0.244 69.084 68.868 -0.047 0.000 0.934 478 T HN 0.135 nan 8.240 nan 0.000 0.518 479 D N 0.785 121.099 120.400 -0.144 0.000 2.202 479 D HA 0.145 4.784 4.640 -0.000 0.000 0.214 479 D C 0.629 176.521 176.300 -0.680 0.000 0.967 479 D CA 0.852 54.602 54.000 -0.417 0.000 0.871 479 D CB -0.040 40.565 40.800 -0.325 0.000 1.020 479 D HN 0.506 nan 8.370 nan 0.000 0.474 480 F N 0.034 120.002 119.950 0.029 0.000 2.772 480 F HA 0.213 4.740 4.527 -0.000 0.000 0.316 480 F C 0.539 176.346 175.800 0.012 0.000 1.114 480 F CA -0.400 57.608 58.000 0.013 0.000 1.191 480 F CB 0.429 39.423 39.000 -0.010 0.000 1.065 480 F HN -0.217 nan 8.300 nan 0.000 0.534 481 E N 1.745 122.012 120.200 0.113 0.000 2.586 481 E HA -0.299 4.051 4.350 -0.000 0.000 0.259 481 E C 0.529 177.180 176.600 0.085 0.000 1.107 481 E CA 0.027 56.471 56.400 0.074 0.000 0.754 481 E CB -0.498 29.234 29.700 0.054 0.000 1.335 481 E HN 0.512 nan 8.360 nan 0.000 0.411 482 R N 1.069 121.640 120.500 0.117 0.000 2.473 482 R HA 0.025 4.365 4.340 -0.000 0.000 0.315 482 R C -1.459 174.881 176.300 0.067 0.000 0.972 482 R CA -0.197 55.960 56.100 0.094 0.000 1.047 482 R CB 0.604 30.983 30.300 0.131 0.000 0.932 482 R HN 0.007 nan 8.270 nan 0.000 0.411 483 P HA -0.006 nan 4.420 nan 0.000 0.249 483 P C -0.887 176.428 177.300 0.025 0.000 1.229 483 P CA 0.510 63.627 63.100 0.029 0.000 0.788 483 P CB 0.232 31.944 31.700 0.020 0.000 1.072 484 N N 0.774 119.495 118.700 0.035 0.000 2.430 484 N HA 0.253 4.993 4.740 -0.000 0.000 0.290 484 N C -1.458 174.082 175.510 0.051 0.000 1.063 484 N CA -0.427 52.642 53.050 0.030 0.000 0.883 484 N CB 1.555 40.056 38.487 0.023 0.000 1.465 484 N HN -0.151 nan 8.380 nan 0.000 0.493 485 L N 5.466 126.712 121.223 0.037 0.000 2.470 485 L HA 0.423 4.763 4.340 -0.000 0.000 0.253 485 L C -1.405 175.483 176.870 0.030 0.000 1.163 485 L CA -1.124 53.743 54.840 0.045 0.000 0.932 485 L CB 1.635 43.682 42.059 -0.021 0.000 1.213 485 L HN 0.434 nan 8.230 nan 0.000 0.485 486 P HA 0.021 nan 4.420 nan 0.000 0.227 486 P C 0.334 177.660 177.300 0.042 0.000 1.161 486 P CA 0.512 63.635 63.100 0.038 0.000 0.788 486 P CB 0.701 32.423 31.700 0.036 0.000 0.822 487 R N -0.770 119.772 120.500 0.070 0.000 2.643 487 R HA 0.630 4.970 4.340 -0.000 0.000 0.269 487 R C -1.428 174.933 176.300 0.101 0.000 1.037 487 R CA -0.670 55.473 56.100 0.072 0.000 0.894 487 R CB 1.938 32.285 30.300 0.078 0.000 1.238 487 R HN -0.082 nan 8.270 nan 0.000 0.459 488 A N 3.824 126.689 122.820 0.074 0.000 2.354 488 A HA 0.401 4.721 4.320 -0.000 0.000 0.269 488 A C -0.237 177.445 177.584 0.163 0.000 1.109 488 A CA -0.458 51.638 52.037 0.097 0.000 0.800 488 A CB 0.307 19.338 19.000 0.051 0.000 1.045 488 A HN 0.648 nan 8.150 nan 0.000 0.489 489 L N 3.027 124.395 121.223 0.242 0.000 2.387 489 L HA 0.254 4.593 4.340 -0.000 0.000 0.267 489 L C 0.838 177.856 176.870 0.246 0.000 1.197 489 L CA 0.084 55.077 54.840 0.255 0.000 1.070 489 L CB -0.794 41.459 42.059 0.323 0.000 1.349 489 L HN 1.006 nan 8.230 nan 0.000 0.422 490 N N 0.506 119.286 118.700 0.135 0.000 2.039 490 N HA 0.039 4.779 4.740 -0.000 0.000 0.228 490 N C -0.084 175.430 175.510 0.007 0.000 1.369 490 N CA -0.451 52.663 53.050 0.106 0.000 0.806 490 N CB 0.839 39.386 38.487 0.100 0.000 1.190 490 N HN 0.470 nan 8.380 nan 0.000 0.506 491 E N 1.345 121.519 120.200 -0.043 0.000 2.151 491 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 491 E C 0.784 177.296 176.600 -0.146 0.000 0.936 491 E CA 0.094 56.458 56.400 -0.059 0.000 0.777 491 E CB 1.270 30.966 29.700 -0.007 0.000 1.108 491 E HN 0.332 nan 8.360 nan 0.000 0.401 492 G N 4.584 113.299 108.800 -0.141 0.000 2.566 492 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.280 492 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.280 492 G C -0.074 174.620 174.900 -0.344 0.000 1.225 492 G CA -0.006 44.998 45.100 -0.161 0.000 0.966 492 G HN 0.672 nan 8.290 nan 0.000 0.560 493 N N -0.165 118.351 118.700 -0.307 0.000 2.408 493 N HA 0.561 5.301 4.740 -0.000 0.000 0.260 493 N C -0.739 174.367 175.510 -0.673 0.000 1.242 493 N CA 0.134 52.921 53.050 -0.439 0.000 0.959 493 N CB 0.537 38.804 38.487 -0.366 0.000 1.201 493 N HN 0.430 nan 8.380 nan 0.000 0.511 494 Y N -0.028 120.021 120.300 -0.418 0.000 2.409 494 Y HA 0.405 4.955 4.550 -0.000 0.000 0.339 494 Y C -0.523 174.986 175.900 -0.652 0.000 1.033 494 Y CA -0.559 57.322 58.100 -0.364 0.000 1.094 494 Y CB 1.032 39.367 38.460 -0.208 0.000 1.210 494 Y HN 0.349 nan 8.280 nan 0.000 0.456 495 Y N 0.569 120.688 120.300 -0.302 0.000 2.536 495 Y HA 0.805 5.355 4.550 -0.000 0.000 0.347 495 Y C -0.295 175.304 175.900 -0.502 0.000 1.000 495 Y CA -1.417 56.378 58.100 -0.509 0.000 1.051 495 Y CB 1.989 39.884 38.460 -0.941 0.000 1.259 495 Y HN 0.625 nan 8.280 nan 0.000 0.468 496 A N 2.680 125.431 122.820 -0.114 0.000 2.414 496 A HA 0.896 5.215 4.320 -0.000 0.000 0.306 496 A C -1.426 176.217 177.584 0.098 0.000 1.054 496 A CA -0.686 51.345 52.037 -0.010 0.000 0.724 496 A CB 0.904 19.909 19.000 0.007 0.000 1.267 496 A HN 0.701 nan 8.150 nan 0.000 0.418 497 I N 1.350 122.017 120.570 0.163 0.000 2.478 497 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 497 I C 0.014 176.158 176.117 0.044 0.000 1.042 497 I CA -0.316 61.053 61.300 0.115 0.000 1.067 497 I CB 2.014 40.055 38.000 0.069 0.000 1.233 497 I HN 0.809 nan 8.210 nan 0.000 0.431 498 E N 6.250 126.413 120.200 -0.060 0.000 2.316 498 E HA 0.420 4.769 4.350 -0.000 0.000 0.275 498 E C -1.072 175.349 176.600 -0.299 0.000 1.029 498 E CA -0.365 55.767 56.400 -0.446 0.000 0.871 498 E CB 1.181 30.634 29.700 -0.412 0.000 1.022 498 E HN 0.487 nan 8.360 nan 0.000 0.418 499 V N 0.875 120.591 119.914 -0.329 0.000 3.007 499 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 499 V C -0.490 175.482 176.094 -0.203 0.000 1.120 499 V CA -0.682 61.491 62.300 -0.212 0.000 0.980 499 V CB 1.923 33.653 31.823 -0.154 0.000 1.033 499 V HN 0.642 nan 8.190 nan 0.000 0.429 500 T N 2.806 117.259 114.554 -0.168 0.000 2.889 500 T HA 0.687 5.037 4.350 -0.000 0.000 0.315 500 T C -3.154 171.466 174.700 -0.134 0.000 1.291 500 T CA -1.247 60.754 62.100 -0.165 0.000 1.028 500 T CB 2.462 71.203 68.868 -0.212 0.000 1.235 500 T HN 0.743 nan 8.240 nan 0.000 0.491 501 P HA 0.488 nan 4.420 nan 0.000 0.272 501 P C -0.710 176.600 177.300 0.017 0.000 1.223 501 P CA -0.020 63.074 63.100 -0.010 0.000 0.784 501 P CB 0.621 32.385 31.700 0.107 0.000 0.923 502 G N 0.409 109.260 108.800 0.084 0.000 2.612 502 G HA2 0.495 4.455 3.960 -0.000 0.000 0.298 502 G HA3 0.495 4.455 3.960 -0.000 0.000 0.298 502 G C -1.155 173.851 174.900 0.176 0.000 1.336 502 G CA -0.615 44.563 45.100 0.130 0.000 0.953 502 G HN 0.312 nan 8.290 nan 0.000 0.482 503 V N 0.997 121.021 119.914 0.184 0.000 2.572 503 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 503 V C 0.837 177.013 176.094 0.136 0.000 1.039 503 V CA 0.437 62.805 62.300 0.114 0.000 1.055 503 V CB 1.090 32.940 31.823 0.045 0.000 0.969 503 V HN 1.004 nan 8.190 nan 0.000 0.482 504 H N 2.566 121.632 119.070 -0.008 0.000 2.312 504 H HA 0.314 4.870 4.556 -0.000 0.000 0.215 504 H C 0.123 175.466 175.328 0.026 0.000 0.870 504 H CA 0.642 56.697 56.048 0.011 0.000 0.982 504 H CB 0.595 30.372 29.762 0.025 0.000 1.330 504 H HN 0.774 nan 8.280 nan 0.000 0.399 505 H N -0.242 118.730 119.070 -0.164 0.000 2.954 505 H HA 0.439 4.995 4.556 -0.000 0.000 0.361 505 H C -1.263 173.926 175.328 -0.231 0.000 1.122 505 H CA -0.246 55.645 56.048 -0.262 0.000 1.217 505 H CB 1.403 31.013 29.762 -0.254 0.000 1.776 505 H HN 0.235 nan 8.280 nan 0.000 0.533 506 T N 3.459 117.656 114.554 -0.595 0.000 2.853 506 T HA 0.196 4.546 4.350 -0.000 0.000 0.317 506 T C 1.003 175.556 174.700 -0.246 0.000 1.059 506 T CA -0.828 60.984 62.100 -0.480 0.000 0.954 506 T CB 0.691 69.004 68.868 -0.924 0.000 0.994 506 T HN 0.542 nan 8.240 nan 0.000 0.479 507 M N 2.725 122.358 119.600 0.055 0.000 2.296 507 M HA 0.183 4.663 4.480 -0.000 0.000 0.265 507 M C 1.685 178.079 176.300 0.155 0.000 1.064 507 M CA 0.887 56.306 55.300 0.198 0.000 1.109 507 M CB -0.461 32.276 32.600 0.229 0.000 1.396 507 M HN 0.846 nan 8.290 nan 0.000 0.430 508 G N -1.121 107.769 108.800 0.150 0.000 2.588 508 G HA2 0.560 4.519 3.960 -0.000 0.000 0.281 508 G HA3 0.560 4.519 3.960 -0.000 0.000 0.281 508 G C 0.106 175.081 174.900 0.125 0.000 1.236 508 G CA -0.098 45.093 45.100 0.152 0.000 0.969 508 G HN 0.551 nan 8.290 nan 0.000 0.504 509 G N -2.472 106.382 108.800 0.089 0.000 2.368 509 G HA2 0.397 4.357 3.960 -0.000 0.000 0.269 509 G HA3 0.397 4.357 3.960 -0.000 0.000 0.269 509 G C -0.918 173.990 174.900 0.013 0.000 1.291 509 G CA -0.112 45.025 45.100 0.061 0.000 0.903 509 G HN 1.140 nan 8.290 nan 0.000 0.483 510 V N 1.419 121.330 119.914 -0.005 0.000 2.673 510 V HA 0.324 4.444 4.120 -0.000 0.000 0.303 510 V C 1.226 177.301 176.094 -0.032 0.000 1.046 510 V CA 0.281 62.568 62.300 -0.022 0.000 1.126 510 V CB 1.234 33.041 31.823 -0.026 0.000 0.934 510 V HN 0.745 nan 8.190 nan 0.000 0.487 511 M N 6.736 126.317 119.600 -0.031 0.000 2.227 511 M HA 0.422 4.901 4.480 -0.000 0.000 0.349 511 M C -0.447 175.827 176.300 -0.042 0.000 1.443 511 M CA 0.186 55.465 55.300 -0.034 0.000 1.110 511 M CB -0.046 32.538 32.600 -0.026 0.000 1.773 511 M HN 0.742 nan 8.290 nan 0.000 0.463 512 I N 1.522 122.063 120.570 -0.047 0.000 2.846 512 I HA 0.682 4.852 4.170 -0.000 0.000 0.307 512 I C -0.806 175.307 176.117 -0.007 0.000 1.053 512 I CA -1.141 60.139 61.300 -0.033 0.000 1.050 512 I CB 1.828 39.808 38.000 -0.033 0.000 1.239 512 I HN 0.573 nan 8.210 nan 0.000 0.439 513 D N 0.663 121.073 120.400 0.017 0.000 2.511 513 D HA 0.199 4.838 4.640 -0.000 0.000 0.276 513 D C 1.138 177.502 176.300 0.107 0.000 1.220 513 D CA -0.004 54.023 54.000 0.045 0.000 1.077 513 D CB 0.261 41.078 40.800 0.029 0.000 1.126 513 D HN 0.764 nan 8.370 nan 0.000 0.583 514 T N -3.465 111.153 114.554 0.107 0.000 3.098 514 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 514 T C 1.041 175.809 174.700 0.114 0.000 1.145 514 T CA 0.663 62.839 62.100 0.127 0.000 1.092 514 T CB -0.325 68.587 68.868 0.074 0.000 0.908 514 T HN 0.369 nan 8.240 nan 0.000 0.526 515 K N 0.688 121.161 120.400 0.121 0.000 2.437 515 K HA 0.640 4.960 4.320 -0.000 0.000 0.205 515 K C 1.049 177.783 176.600 0.224 0.000 1.026 515 K CA 0.285 56.657 56.287 0.141 0.000 1.153 515 K CB 0.268 32.849 32.500 0.135 0.000 0.863 515 K HN 0.310 nan 8.250 nan 0.000 0.502 516 A N 1.195 124.158 122.820 0.237 0.000 2.861 516 A HA -0.247 4.073 4.320 -0.000 0.000 0.261 516 A C -0.338 177.364 177.584 0.197 0.000 1.351 516 A CA 1.045 53.241 52.037 0.265 0.000 0.904 516 A CB -1.946 17.255 19.000 0.335 0.000 1.076 516 A HN 0.513 nan 8.150 nan 0.000 0.729 517 E N -0.036 120.185 120.200 0.035 0.000 2.316 517 E HA 0.398 4.747 4.350 -0.000 0.000 0.275 517 E C 0.170 176.666 176.600 -0.172 0.000 1.029 517 E CA -0.354 55.890 56.400 -0.260 0.000 0.871 517 E CB 1.207 30.753 29.700 -0.256 0.000 1.022 517 E HN 0.308 nan 8.360 nan 0.000 0.418 518 V N 4.690 124.472 119.914 -0.220 0.000 2.686 518 V HA 0.113 4.233 4.120 -0.000 0.000 0.295 518 V C 0.320 176.343 176.094 -0.119 0.000 1.055 518 V CA 0.319 62.540 62.300 -0.131 0.000 1.050 518 V CB 0.604 32.357 31.823 -0.116 0.000 0.984 518 V HN 0.659 nan 8.190 nan 0.000 0.482 519 M N 4.110 123.663 119.600 -0.077 0.000 2.602 519 M HA 0.458 4.938 4.480 -0.000 0.000 0.312 519 M C -0.137 176.133 176.300 -0.050 0.000 1.181 519 M CA -0.768 54.494 55.300 -0.062 0.000 0.910 519 M CB 2.059 34.632 32.600 -0.045 0.000 1.723 519 M HN 0.827 nan 8.290 nan 0.000 0.459 520 N N 1.022 119.696 118.700 -0.044 0.000 2.418 520 N HA 0.410 5.150 4.740 -0.000 0.000 0.283 520 N C 0.462 175.955 175.510 -0.029 0.000 1.267 520 N CA -0.347 52.681 53.050 -0.036 0.000 0.975 520 N CB 0.183 38.649 38.487 -0.034 0.000 1.167 520 N HN 0.704 nan 8.380 nan 0.000 0.581 521 A N -0.907 121.898 122.820 -0.026 0.000 2.121 521 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 521 A C 1.247 178.821 177.584 -0.017 0.000 1.154 521 A CA 1.066 53.091 52.037 -0.021 0.000 0.679 521 A CB -0.522 18.465 19.000 -0.021 0.000 0.795 521 A HN 0.631 nan 8.150 nan 0.000 0.458 522 K N -0.328 120.061 120.400 -0.018 0.000 2.458 522 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 522 K C 0.323 176.915 176.600 -0.013 0.000 1.024 522 K CA 0.086 56.364 56.287 -0.014 0.000 1.108 522 K CB 0.041 32.533 32.500 -0.013 0.000 0.846 522 K HN 0.413 nan 8.250 nan 0.000 0.518 523 K N 0.404 120.794 120.400 -0.016 0.000 3.281 523 K HA -0.226 4.094 4.320 -0.000 0.000 0.295 523 K C -0.915 175.675 176.600 -0.017 0.000 1.233 523 K CA 0.704 56.982 56.287 -0.015 0.000 0.866 523 K CB -1.387 31.108 32.500 -0.008 0.000 1.265 523 K HN 0.427 nan 8.250 nan 0.000 0.482 524 Q N 0.658 120.445 119.800 -0.022 0.000 2.241 524 Q HA 0.409 4.748 4.340 -0.000 0.000 0.254 524 Q C 0.172 176.148 176.000 -0.039 0.000 0.917 524 Q CA -0.756 55.033 55.803 -0.024 0.000 0.919 524 Q CB 1.950 30.677 28.738 -0.019 0.000 1.237 524 Q HN -0.054 nan 8.270 nan 0.000 0.434 525 V N 3.534 123.421 119.914 -0.045 0.000 2.655 525 V HA 0.001 4.121 4.120 -0.000 0.000 0.300 525 V C 0.254 176.295 176.094 -0.087 0.000 1.044 525 V CA 0.191 62.444 62.300 -0.079 0.000 1.095 525 V CB 0.159 31.931 31.823 -0.085 0.000 0.952 525 V HN 0.616 nan 8.190 nan 0.000 0.485 526 I N 7.727 128.224 120.570 -0.122 0.000 2.308 526 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 526 I C -2.132 173.876 176.117 -0.181 0.000 1.078 526 I CA -1.603 59.626 61.300 -0.119 0.000 1.292 526 I CB 0.782 38.718 38.000 -0.107 0.000 1.423 526 I HN 0.462 nan 8.210 nan 0.000 0.493 527 P HA 0.091 nan 4.420 nan 0.000 0.264 527 P C 0.948 178.091 177.300 -0.262 0.000 1.193 527 P CA 0.520 63.526 63.100 -0.157 0.000 0.763 527 P CB 0.793 32.546 31.700 0.088 0.000 0.810 528 G N 1.663 110.012 108.800 -0.752 0.000 2.225 528 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 528 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 528 G C -0.343 174.396 174.900 -0.269 0.000 0.988 528 G CA -0.099 44.695 45.100 -0.509 0.000 0.625 528 G HN 0.580 nan 8.290 nan 0.000 0.527 529 L N 0.847 121.821 121.223 -0.415 0.000 2.313 529 L HA 0.866 5.206 4.340 -0.000 0.000 0.283 529 L C -0.732 175.874 176.870 -0.440 0.000 1.013 529 L CA -1.619 53.074 54.840 -0.245 0.000 0.816 529 L CB 1.026 42.990 42.059 -0.158 0.000 1.236 529 L HN 0.135 nan 8.230 nan 0.000 0.419 530 Y N 2.462 122.725 120.300 -0.061 0.000 2.570 530 Y HA 0.818 5.368 4.550 -0.000 0.000 0.345 530 Y C 0.502 176.392 175.900 -0.016 0.000 1.014 530 Y CA -0.691 57.387 58.100 -0.037 0.000 1.063 530 Y CB 2.573 41.018 38.460 -0.026 0.000 1.272 530 Y HN 0.643 nan 8.280 nan 0.000 0.477 531 G N 0.283 109.172 108.800 0.148 0.000 2.662 531 G HA2 0.738 4.697 3.960 -0.000 0.000 0.302 531 G HA3 0.738 4.697 3.960 -0.000 0.000 0.302 531 G C -1.923 173.027 174.900 0.082 0.000 1.389 531 G CA -0.806 44.341 45.100 0.078 0.000 0.998 531 G HN 0.806 nan 8.290 nan 0.000 0.502 532 A N 0.653 123.514 122.820 0.069 0.000 2.488 532 A HA 1.065 5.385 4.320 -0.000 0.000 0.295 532 A C 0.360 177.979 177.584 0.060 0.000 1.045 532 A CA 0.419 52.505 52.037 0.082 0.000 0.703 532 A CB 1.355 20.445 19.000 0.151 0.000 1.271 532 A HN 2.708 nan 8.150 nan 0.000 0.400 533 G N 0.875 109.698 108.800 0.037 0.000 2.472 533 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.205 533 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.205 533 G C 0.627 175.551 174.900 0.040 0.000 1.270 533 G CA 0.510 45.653 45.100 0.073 0.000 0.974 533 G HN 1.274 nan 8.290 nan 0.000 0.542 534 E N -0.760 119.469 120.200 0.049 0.000 2.333 534 E HA -0.008 4.341 4.350 -0.000 0.000 0.198 534 E C 2.426 178.999 176.600 -0.046 0.000 1.007 534 E CA 1.516 57.901 56.400 -0.024 0.000 0.845 534 E CB -0.072 29.541 29.700 -0.146 0.000 0.766 534 E HN 0.747 nan 8.360 nan 0.000 0.507 535 V N 1.103 121.011 119.914 -0.010 0.000 2.720 535 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 535 V C 1.129 177.223 176.094 -0.001 0.000 1.082 535 V CA 1.632 63.936 62.300 0.007 0.000 1.101 535 V CB -0.480 31.351 31.823 0.014 0.000 0.693 535 V HN 0.474 nan 8.190 nan 0.000 0.479 536 T N -1.390 113.147 114.554 -0.029 0.000 2.899 536 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 536 T C 0.138 174.815 174.700 -0.038 0.000 1.004 536 T CA 0.005 62.069 62.100 -0.061 0.000 1.043 536 T CB 1.523 70.296 68.868 -0.158 0.000 1.013 536 T HN 0.436 nan 8.240 nan 0.000 0.518 537 G N -1.611 107.165 108.800 -0.040 0.000 2.454 537 G HA2 0.598 4.558 3.960 -0.000 0.000 0.329 537 G HA3 0.598 4.558 3.960 -0.000 0.000 0.329 537 G C 0.711 175.577 174.900 -0.055 0.000 1.177 537 G CA -0.454 44.642 45.100 -0.007 0.000 0.951 537 G HN 1.782 nan 8.290 nan 0.000 0.485 538 G N -1.170 107.607 108.800 -0.037 0.000 2.259 538 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 538 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 538 G C 1.253 176.067 174.900 -0.143 0.000 1.001 538 G CA 0.745 45.803 45.100 -0.070 0.000 0.627 538 G HN 1.189 nan 8.290 nan 0.000 0.501 539 V N 0.137 119.895 119.914 -0.261 0.000 2.407 539 V HA 0.038 4.157 4.120 -0.000 0.000 0.245 539 V C 1.960 177.746 176.094 -0.514 0.000 1.041 539 V CA 2.581 64.605 62.300 -0.459 0.000 1.040 539 V CB -0.473 30.887 31.823 -0.771 0.000 0.671 539 V HN 0.606 nan 8.190 nan 0.000 0.455 540 H N -0.937 118.107 119.070 -0.044 0.000 2.705 540 H HA 0.477 5.033 4.556 -0.000 0.000 0.269 540 H C 1.522 176.792 175.328 -0.097 0.000 0.998 540 H CA 0.364 56.379 56.048 -0.055 0.000 1.193 540 H CB 0.562 30.312 29.762 -0.019 0.000 1.485 540 H HN 0.487 nan 8.280 nan 0.000 0.521 541 G N 1.332 110.105 108.800 -0.045 0.000 2.582 541 G HA2 -0.421 3.538 3.960 -0.000 0.000 0.288 541 G HA3 -0.421 3.538 3.960 -0.000 0.000 0.288 541 G C 1.290 175.982 174.900 -0.346 0.000 1.247 541 G CA 0.474 45.464 45.100 -0.183 0.000 0.972 541 G HN 0.520 nan 8.290 nan 0.000 0.557 542 A N -0.009 122.488 122.820 -0.538 0.000 2.169 542 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 542 A C 0.965 178.418 177.584 -0.218 0.000 1.153 542 A CA 1.911 53.529 52.037 -0.698 0.000 0.756 542 A CB -0.299 18.312 19.000 -0.648 0.000 0.813 542 A HN 1.807 nan 8.150 nan 0.000 0.471 543 N N -1.150 117.474 118.700 -0.125 0.000 2.600 543 N HA 0.239 4.979 4.740 -0.000 0.000 0.272 543 N C -1.024 174.461 175.510 -0.041 0.000 1.095 543 N CA -0.484 52.535 53.050 -0.052 0.000 0.993 543 N CB 0.974 39.433 38.487 -0.046 0.000 1.603 543 N HN 0.220 nan 8.380 nan 0.000 0.526 544 R N 4.033 124.496 120.500 -0.062 0.000 2.357 544 R HA 0.427 4.767 4.340 -0.000 0.000 0.296 544 R C -0.477 175.747 176.300 -0.127 0.000 1.052 544 R CA -0.505 55.510 56.100 -0.142 0.000 0.988 544 R CB 0.577 30.605 30.300 -0.453 0.000 1.025 544 R HN 0.558 nan 8.270 nan 0.000 0.469 545 L N 3.675 124.847 121.223 -0.085 0.000 2.410 545 L HA 0.188 4.527 4.340 -0.000 0.000 0.273 545 L C 1.132 177.954 176.870 -0.080 0.000 1.152 545 L CA -0.189 54.616 54.840 -0.058 0.000 0.855 545 L CB 0.807 42.857 42.059 -0.014 0.000 1.129 545 L HN 0.848 nan 8.230 nan 0.000 0.463 546 G N 1.487 110.254 108.800 -0.056 0.000 2.321 546 G HA2 0.313 4.273 3.960 -0.000 0.000 0.237 546 G HA3 0.313 4.273 3.960 -0.000 0.000 0.237 546 G C 0.987 175.878 174.900 -0.016 0.000 1.282 546 G CA 0.411 45.486 45.100 -0.041 0.000 0.886 546 G HN 1.076 nan 8.290 nan 0.000 0.528 547 G N 2.082 110.879 108.800 -0.004 0.000 2.241 547 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 547 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 547 G C 1.171 176.097 174.900 0.044 0.000 0.998 547 G CA 0.625 45.747 45.100 0.036 0.000 0.621 547 G HN 0.691 nan 8.290 nan 0.000 0.519 548 N N 0.653 119.352 118.700 -0.002 0.000 2.422 548 N HA 0.412 5.152 4.740 -0.000 0.000 0.181 548 N C 2.247 177.802 175.510 0.075 0.000 1.080 548 N CA 1.421 54.509 53.050 0.065 0.000 0.893 548 N CB -0.135 38.409 38.487 0.095 0.000 0.973 548 N HN 0.687 nan 8.380 nan 0.000 0.456 549 A N 0.573 123.352 122.820 -0.068 0.000 1.898 549 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 549 A C 1.880 179.530 177.584 0.110 0.000 1.183 549 A CA 0.613 52.640 52.037 -0.016 0.000 0.622 549 A CB -0.223 18.703 19.000 -0.124 0.000 0.824 549 A HN 0.084 nan 8.150 nan 0.000 0.444 550 I N 0.024 120.649 120.570 0.091 0.000 2.286 550 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 550 I C 2.667 178.873 176.117 0.147 0.000 1.115 550 I CA 1.741 63.113 61.300 0.121 0.000 1.392 550 I CB -1.382 36.684 38.000 0.109 0.000 1.065 550 I HN 0.357 nan 8.210 nan 0.000 0.418 551 S N 0.653 116.440 115.700 0.145 0.000 2.359 551 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 551 S C 1.902 176.622 174.600 0.201 0.000 1.035 551 S CA 2.020 60.314 58.200 0.158 0.000 1.018 551 S CB -0.263 63.028 63.200 0.151 0.000 0.876 551 S HN 0.522 nan 8.310 nan 0.000 0.448 552 D N 1.591 122.149 120.400 0.262 0.000 2.104 552 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 552 D C 1.979 178.491 176.300 0.354 0.000 0.994 552 D CA 1.910 56.135 54.000 0.374 0.000 0.830 552 D CB -0.615 40.417 40.800 0.386 0.000 0.959 552 D HN 0.676 nan 8.370 nan 0.000 0.452 553 I N -1.931 118.793 120.570 0.256 0.000 2.394 553 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 553 I C 1.912 178.164 176.117 0.226 0.000 1.136 553 I CA 0.581 62.017 61.300 0.227 0.000 1.425 553 I CB -0.346 37.764 38.000 0.185 0.000 1.079 553 I HN -0.091 nan 8.210 nan 0.000 0.425 554 I N 1.900 122.600 120.570 0.217 0.000 2.193 554 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 554 I C 2.686 178.889 176.117 0.144 0.000 1.084 554 I CA 1.581 63.019 61.300 0.231 0.000 1.365 554 I CB -1.896 36.255 38.000 0.253 0.000 1.064 554 I HN 0.261 nan 8.210 nan 0.000 0.410 555 T N 1.283 115.896 114.554 0.099 0.000 2.684 555 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 555 T C 1.830 176.453 174.700 -0.127 0.000 1.036 555 T CA 1.703 63.771 62.100 -0.053 0.000 1.148 555 T CB -0.372 68.412 68.868 -0.140 0.000 0.863 555 T HN 0.101 nan 8.240 nan 0.000 0.436 556 F N 0.950 120.899 119.950 -0.002 0.000 2.293 556 F HA 0.206 4.733 4.527 -0.000 0.000 0.297 556 F C 2.573 178.377 175.800 0.006 0.000 1.089 556 F CA 0.540 58.532 58.000 -0.012 0.000 1.377 556 F CB -0.805 38.196 39.000 0.002 0.000 1.051 556 F HN 0.202 nan 8.300 nan 0.000 0.511 557 G N -0.049 108.871 108.800 0.201 0.000 2.459 557 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 557 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 557 G C 1.791 176.723 174.900 0.053 0.000 1.183 557 G CA 0.847 46.031 45.100 0.140 0.000 0.776 557 G HN 0.234 nan 8.290 nan 0.000 0.552 558 R N -0.153 120.325 120.500 -0.036 0.000 2.073 558 R HA 0.049 4.389 4.340 -0.000 0.000 0.234 558 R C 2.445 178.627 176.300 -0.198 0.000 1.134 558 R CA 1.088 57.038 56.100 -0.250 0.000 0.952 558 R CB -0.467 29.424 30.300 -0.683 0.000 0.850 558 R HN 0.338 nan 8.270 nan 0.000 0.433 559 L N 0.748 121.885 121.223 -0.142 0.000 2.013 559 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 559 L C 2.244 179.076 176.870 -0.064 0.000 1.073 559 L CA 2.339 57.123 54.840 -0.093 0.000 0.753 559 L CB -0.994 40.999 42.059 -0.111 0.000 0.890 559 L HN 0.391 nan 8.230 nan 0.000 0.432 560 A N -0.382 122.422 122.820 -0.028 0.000 1.930 560 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 560 A C 2.323 179.767 177.584 -0.233 0.000 1.175 560 A CA 1.435 53.419 52.037 -0.088 0.000 0.627 560 A CB -1.168 17.845 19.000 0.023 0.000 0.815 560 A HN 0.533 nan 8.150 nan 0.000 0.443 561 G N -0.625 108.099 108.800 -0.127 0.000 2.422 561 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 561 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 561 G C 1.426 176.251 174.900 -0.125 0.000 1.140 561 G CA 0.977 46.009 45.100 -0.114 0.000 0.775 561 G HN 0.644 nan 8.290 nan 0.000 0.545 562 E N 0.056 120.186 120.200 -0.117 0.000 2.112 562 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 562 E C 2.465 179.013 176.600 -0.086 0.000 0.979 562 E CA 0.584 56.932 56.400 -0.087 0.000 0.814 562 E CB 0.048 29.695 29.700 -0.089 0.000 0.762 562 E HN 0.271 nan 8.360 nan 0.000 0.460 563 E N 0.596 120.722 120.200 -0.123 0.000 2.072 563 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 563 E C 2.071 178.574 176.600 -0.163 0.000 0.985 563 E CA 0.991 57.344 56.400 -0.078 0.000 0.801 563 E CB -0.186 29.526 29.700 0.020 0.000 0.750 563 E HN 0.220 nan 8.360 nan 0.000 0.452 564 A N 1.527 124.047 122.820 -0.500 0.000 1.933 564 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 564 A C 2.425 179.991 177.584 -0.030 0.000 1.175 564 A CA 1.955 53.739 52.037 -0.422 0.000 0.628 564 A CB -0.518 18.160 19.000 -0.538 0.000 0.814 564 A HN 0.264 nan 8.150 nan 0.000 0.444 565 A N -0.060 122.734 122.820 -0.043 0.000 1.902 565 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 565 A C 2.107 179.722 177.584 0.052 0.000 1.181 565 A CA 1.885 53.932 52.037 0.018 0.000 0.623 565 A CB -0.423 18.578 19.000 0.001 0.000 0.818 565 A HN 0.548 nan 8.150 nan 0.000 0.443 566 K N -1.740 118.693 120.400 0.054 0.000 2.057 566 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 566 K C 1.962 178.632 176.600 0.116 0.000 1.050 566 K CA 1.601 57.930 56.287 0.070 0.000 0.935 566 K CB -0.404 32.135 32.500 0.066 0.000 0.715 566 K HN 0.605 nan 8.250 nan 0.000 0.439 567 Y N 1.802 122.135 120.300 0.056 0.000 2.165 567 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 567 Y C 0.817 176.759 175.900 0.070 0.000 1.155 567 Y CA 1.432 59.589 58.100 0.094 0.000 1.164 567 Y CB 0.169 38.743 38.460 0.189 0.000 0.978 567 Y HN 0.222 nan 8.280 nan 0.000 0.513 568 S N 0.000 115.801 115.700 0.169 0.000 2.498 568 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 568 S CA 0.000 58.247 58.200 0.079 0.000 1.107 568 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517