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 2b7s_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 YIQAHPTLSV KGGVMVTEAV KGNGAILVNR 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 0.000 177.743 177.584 0.265 0.000 1.274 1 A CA 0.000 52.177 52.037 0.233 0.000 0.836 1 A CB 0.000 19.170 19.000 0.283 0.000 0.831 2 D N 0.448 120.929 120.400 0.136 0.000 2.354 2 D HA 0.102 4.742 4.640 -0.000 0.000 0.209 2 D C 0.215 176.547 176.300 0.053 0.000 1.015 2 D CA 1.502 55.589 54.000 0.145 0.000 0.867 2 D CB 0.227 41.085 40.800 0.097 0.000 0.933 2 D HN 0.729 nan 8.370 nan 0.000 0.520 3 N N -1.339 117.208 118.700 -0.255 0.000 2.708 3 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 3 N C 0.080 175.025 175.510 -0.942 0.000 1.373 3 N CA -0.715 52.023 53.050 -0.520 0.000 0.843 3 N CB 1.109 39.509 38.487 -0.146 0.000 1.503 3 N HN -0.250 nan 8.380 nan 0.000 0.504 4 L N 0.236 120.990 121.223 -0.782 0.000 2.083 4 L HA 0.188 4.528 4.340 -0.000 0.000 0.209 4 L C 2.101 178.985 176.870 0.023 0.000 1.083 4 L CA 2.370 56.990 54.840 -0.366 0.000 0.752 4 L CB -1.002 41.049 42.059 -0.013 0.000 0.899 4 L HN 0.862 nan 8.230 nan 0.000 0.433 5 A N -0.855 121.882 122.820 -0.138 0.000 1.873 5 A HA -0.261 4.059 4.320 -0.000 0.000 0.215 5 A C 2.295 179.914 177.584 0.058 0.000 1.186 5 A CA 1.628 53.602 52.037 -0.104 0.000 0.616 5 A CB -0.785 17.927 19.000 -0.479 0.000 0.823 5 A HN 0.574 nan 8.150 nan 0.000 0.442 6 E N -1.149 119.063 120.200 0.020 0.000 2.086 6 E HA -0.273 4.077 4.350 -0.000 0.000 0.200 6 E C 1.775 178.414 176.600 0.064 0.000 1.012 6 E CA 1.726 58.154 56.400 0.047 0.000 0.812 6 E CB -0.324 29.391 29.700 0.025 0.000 0.743 6 E HN 0.587 nan 8.360 nan 0.000 0.453 7 F N 0.767 120.678 119.950 -0.065 0.000 2.095 7 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 7 F C 2.106 177.870 175.800 -0.061 0.000 1.104 7 F CA 2.440 60.412 58.000 -0.047 0.000 1.232 7 F CB -0.371 38.602 39.000 -0.046 0.000 0.987 7 F HN 0.140 nan 8.300 nan 0.000 0.475 8 H N -0.866 118.277 119.070 0.122 0.000 2.389 8 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 8 H C 2.297 177.600 175.328 -0.043 0.000 1.081 8 H CA 2.024 58.100 56.048 0.046 0.000 1.345 8 H CB -0.623 29.207 29.762 0.114 0.000 1.393 8 H HN 0.281 nan 8.280 nan 0.000 0.520 9 V N -0.761 119.212 119.914 0.099 0.000 3.241 9 V HA -0.171 3.949 4.120 -0.000 0.000 0.269 9 V C 1.546 177.632 176.094 -0.013 0.000 1.151 9 V CA 1.168 63.499 62.300 0.053 0.000 1.158 9 V CB -0.427 31.442 31.823 0.077 0.000 0.764 9 V HN 0.384 nan 8.190 nan 0.000 0.508 10 Q N 1.023 120.770 119.800 -0.088 0.000 2.181 10 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 10 Q C 1.364 177.303 176.000 -0.103 0.000 0.980 10 Q CA 1.789 57.518 55.803 -0.124 0.000 0.862 10 Q CB -0.132 28.466 28.738 -0.234 0.000 0.905 10 Q HN 0.741 nan 8.270 nan 0.000 0.429 11 N N -1.149 117.492 118.700 -0.098 0.000 2.118 11 N HA 0.125 4.865 4.740 -0.000 0.000 0.226 11 N C -0.699 174.800 175.510 -0.019 0.000 1.305 11 N CA 0.171 53.181 53.050 -0.067 0.000 0.890 11 N CB 1.189 39.615 38.487 -0.101 0.000 1.118 11 N HN 0.135 nan 8.380 nan 0.000 0.511 12 Q N 0.354 120.160 119.800 0.010 0.000 2.397 12 Q HA 0.311 4.651 4.340 -0.000 0.000 0.275 12 Q C -0.811 175.219 176.000 0.050 0.000 1.090 12 Q CA -0.724 55.105 55.803 0.042 0.000 0.809 12 Q CB 2.360 31.150 28.738 0.087 0.000 1.362 12 Q HN -0.019 nan 8.270 nan 0.000 0.431 13 E N 0.243 120.473 120.200 0.050 0.000 2.371 13 E HA 0.053 4.403 4.350 -0.000 0.000 0.257 13 E C 0.629 177.282 176.600 0.089 0.000 1.134 13 E CA -0.038 56.398 56.400 0.059 0.000 0.919 13 E CB 0.874 30.603 29.700 0.049 0.000 1.025 13 E HN 0.764 nan 8.360 nan 0.000 0.438 14 C N 0.945 120.307 119.300 0.104 0.000 2.391 14 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 14 C C 1.739 176.853 174.990 0.207 0.000 1.217 14 C CA 1.480 60.600 59.018 0.169 0.000 1.766 14 C CB -0.955 26.858 27.740 0.121 0.000 2.046 14 C HN 0.814 nan 8.230 nan 0.000 0.475 15 D N 1.179 121.667 120.400 0.145 0.000 2.352 15 D HA -0.052 4.588 4.640 -0.000 0.000 0.232 15 D C 1.648 178.024 176.300 0.127 0.000 1.055 15 D CA 1.067 55.158 54.000 0.152 0.000 0.891 15 D CB -0.627 40.237 40.800 0.107 0.000 0.897 15 D HN 0.612 nan 8.370 nan 0.000 0.529 16 S N -1.257 114.498 115.700 0.091 0.000 2.423 16 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 16 S C 1.822 176.431 174.600 0.016 0.000 1.014 16 S CA 0.557 58.786 58.200 0.049 0.000 0.965 16 S CB -0.576 62.647 63.200 0.038 0.000 0.785 16 S HN 0.430 nan 8.310 nan 0.000 0.495 17 C N 0.111 119.419 119.300 0.013 0.000 2.800 17 C HA 0.419 4.879 4.460 -0.000 0.000 0.379 17 C C 1.005 175.974 174.990 -0.036 0.000 1.304 17 C CA -0.542 58.417 59.018 -0.098 0.000 1.960 17 C CB -0.667 26.922 27.740 -0.252 0.000 2.599 17 C HN 0.571 nan 8.230 nan 0.000 0.578 18 H N 1.443 120.614 119.070 0.168 0.000 2.488 18 H HA 0.300 4.856 4.556 -0.000 0.000 0.347 18 H C 0.382 175.781 175.328 0.118 0.000 1.174 18 H CA 0.600 56.738 56.048 0.150 0.000 1.307 18 H CB 1.020 30.821 29.762 0.065 0.000 1.517 18 H HN 0.300 nan 8.280 nan 0.000 0.554 19 T N -0.595 113.935 114.554 -0.040 0.000 2.748 19 T HA 0.018 4.368 4.350 -0.000 0.000 0.304 19 T C -1.570 173.068 174.700 -0.103 0.000 1.041 19 T CA -1.296 60.575 62.100 -0.382 0.000 1.033 19 T CB 0.348 68.935 68.868 -0.467 0.000 0.995 19 T HN 0.286 nan 8.240 nan 0.000 0.536 20 P HA -0.135 nan 4.420 nan 0.000 0.216 20 P C 1.237 178.513 177.300 -0.040 0.000 1.153 20 P CA 1.346 64.422 63.100 -0.040 0.000 0.858 20 P CB -0.044 31.631 31.700 -0.041 0.000 0.789 21 D N -2.815 117.548 120.400 -0.061 0.000 2.349 21 D HA 0.040 4.680 4.640 -0.000 0.000 0.215 21 D C 1.463 177.721 176.300 -0.070 0.000 1.016 21 D CA 0.996 54.962 54.000 -0.056 0.000 0.870 21 D CB -0.354 40.413 40.800 -0.055 0.000 0.917 21 D HN 0.261 nan 8.370 nan 0.000 0.524 22 G N 1.223 109.976 108.800 -0.077 0.000 2.225 22 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 22 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 22 G C 0.289 175.113 174.900 -0.126 0.000 0.988 22 G CA 0.490 45.503 45.100 -0.145 0.000 0.625 22 G HN 0.682 nan 8.290 nan 0.000 0.527 23 E N 1.332 121.494 120.200 -0.063 0.000 2.373 23 E HA 0.577 4.927 4.350 -0.000 0.000 0.267 23 E C 0.723 177.338 176.600 0.025 0.000 1.032 23 E CA -0.446 55.938 56.400 -0.026 0.000 0.889 23 E CB 1.013 30.698 29.700 -0.025 0.000 0.984 23 E HN 0.829 nan 8.360 nan 0.000 0.425 24 L N 3.501 124.759 121.223 0.058 0.000 2.513 24 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 24 L C 2.217 179.109 176.870 0.035 0.000 1.187 24 L CA 0.433 55.317 54.840 0.073 0.000 0.895 24 L CB 0.465 42.570 42.059 0.076 0.000 1.147 24 L HN 0.990 nan 8.230 nan 0.000 0.483 25 S N 2.573 118.292 115.700 0.031 0.000 2.370 25 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 25 S C 0.521 175.139 174.600 0.030 0.000 1.033 25 S CA 1.243 59.455 58.200 0.021 0.000 1.011 25 S CB -0.321 62.922 63.200 0.072 0.000 0.852 25 S HN 0.926 nan 8.310 nan 0.000 0.457 26 N N -1.242 117.484 118.700 0.044 0.000 3.356 26 N HA 0.244 4.984 4.740 -0.000 0.000 0.246 26 N C -0.999 174.572 175.510 0.102 0.000 1.480 26 N CA -0.258 52.822 53.050 0.050 0.000 0.877 26 N CB -0.221 38.294 38.487 0.047 0.000 1.431 26 N HN -0.170 nan 8.380 nan 0.000 0.500 27 D N -0.444 120.042 120.400 0.144 0.000 2.310 27 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 27 D C 0.445 176.898 176.300 0.254 0.000 0.965 27 D CA 1.124 55.280 54.000 0.261 0.000 0.879 27 D CB -0.098 40.835 40.800 0.222 0.000 0.921 27 D HN 0.509 nan 8.370 nan 0.000 0.510 28 S N 0.191 115.980 115.700 0.148 0.000 2.603 28 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 28 S C 1.232 175.869 174.600 0.061 0.000 0.967 28 S CA -0.143 58.128 58.200 0.119 0.000 0.920 28 S CB 0.146 63.407 63.200 0.102 0.000 0.773 28 S HN 0.302 nan 8.310 nan 0.000 0.529 29 L N 1.548 122.778 121.223 0.011 0.000 3.742 29 L HA -0.280 4.060 4.340 -0.000 0.000 0.431 29 L C 1.346 178.220 176.870 0.006 0.000 1.220 29 L CA 0.149 54.955 54.840 -0.056 0.000 0.863 29 L CB -2.524 39.416 42.059 -0.199 0.000 1.751 29 L HN 0.259 nan 8.230 nan 0.000 0.922 30 T N -1.357 113.227 114.554 0.050 0.000 2.635 30 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 30 T C 1.449 176.184 174.700 0.058 0.000 1.040 30 T CA 2.236 64.372 62.100 0.060 0.000 1.156 30 T CB -0.214 68.702 68.868 0.080 0.000 0.863 30 T HN 0.614 nan 8.240 nan 0.000 0.430 31 Y N 1.970 122.259 120.300 -0.018 0.000 2.181 31 Y HA -0.172 4.377 4.550 -0.000 0.000 0.288 31 Y C 2.315 178.186 175.900 -0.050 0.000 1.146 31 Y CA 1.665 59.751 58.100 -0.023 0.000 1.164 31 Y CB -0.186 38.267 38.460 -0.012 0.000 0.982 31 Y HN 0.213 nan 8.280 nan 0.000 0.515 32 E N 0.138 120.381 120.200 0.071 0.000 2.047 32 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 32 E C 1.981 178.504 176.600 -0.129 0.000 0.987 32 E CA 1.384 57.751 56.400 -0.054 0.000 0.799 32 E CB -0.389 29.256 29.700 -0.091 0.000 0.752 32 E HN 0.459 nan 8.360 nan 0.000 0.449 33 N N 0.057 118.704 118.700 -0.089 0.000 2.149 33 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 33 N C 1.654 177.106 175.510 -0.096 0.000 1.019 33 N CA 1.608 54.614 53.050 -0.074 0.000 0.857 33 N CB -0.271 38.199 38.487 -0.030 0.000 0.997 33 N HN 0.188 nan 8.380 nan 0.000 0.426 34 T N 1.957 116.428 114.554 -0.137 0.000 2.759 34 T HA -0.116 4.233 4.350 -0.000 0.000 0.269 34 T C 1.841 176.419 174.700 -0.203 0.000 1.042 34 T CA 1.043 63.040 62.100 -0.171 0.000 1.140 34 T CB -0.042 68.692 68.868 -0.222 0.000 0.864 34 T HN 0.252 nan 8.240 nan 0.000 0.455 35 Q N 0.598 120.238 119.800 -0.267 0.000 2.079 35 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 35 Q C 2.829 178.762 176.000 -0.111 0.000 0.974 35 Q CA 1.055 56.731 55.803 -0.213 0.000 0.840 35 Q CB -1.402 27.196 28.738 -0.233 0.000 0.898 35 Q HN 0.601 nan 8.270 nan 0.000 0.430 36 C N 0.350 119.597 119.300 -0.089 0.000 2.367 36 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 36 C C 2.865 177.883 174.990 0.047 0.000 1.195 36 C CA 0.873 59.892 59.018 0.001 0.000 1.756 36 C CB -1.346 26.363 27.740 -0.051 0.000 2.046 36 C HN 0.269 nan 8.230 nan 0.000 0.453 37 V N 2.252 122.157 119.914 -0.014 0.000 2.490 37 V HA -0.203 3.916 4.120 -0.000 0.000 0.250 37 V C 2.676 178.754 176.094 -0.027 0.000 1.061 37 V CA 2.428 64.721 62.300 -0.011 0.000 1.064 37 V CB -1.014 30.793 31.823 -0.027 0.000 0.670 37 V HN 0.813 nan 8.190 nan 0.000 0.461 38 S N -1.126 114.539 115.700 -0.057 0.000 2.399 38 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 38 S C 1.841 176.398 174.600 -0.072 0.000 1.022 38 S CA 1.702 59.861 58.200 -0.067 0.000 0.983 38 S CB -0.788 62.360 63.200 -0.087 0.000 0.803 38 S HN 0.599 nan 8.310 nan 0.000 0.480 39 C N 0.318 119.566 119.300 -0.087 0.000 2.525 39 C HA 0.347 4.806 4.460 -0.000 0.000 0.291 39 C C 2.373 177.201 174.990 -0.271 0.000 1.351 39 C CA -0.066 58.845 59.018 -0.178 0.000 1.771 39 C CB -1.025 26.576 27.740 -0.233 0.000 2.177 39 C HN 0.654 nan 8.230 nan 0.000 0.510 40 H N 0.393 119.434 119.070 -0.048 0.000 2.592 40 H HA 0.302 4.858 4.556 -0.000 0.000 0.265 40 H C 1.419 176.702 175.328 -0.074 0.000 0.955 40 H CA 1.258 57.269 56.048 -0.063 0.000 1.175 40 H CB 0.280 29.990 29.762 -0.086 0.000 1.433 40 H HN 0.563 nan 8.280 nan 0.000 0.537 41 G N 1.120 109.938 108.800 0.029 0.000 2.712 41 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.683 41 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.683 41 G C 0.304 175.201 174.900 -0.005 0.000 1.320 41 G CA -0.270 44.828 45.100 -0.003 0.000 0.847 41 G HN 0.390 nan 8.290 nan 0.000 0.553 42 T N -1.395 113.150 114.554 -0.014 0.000 2.748 42 T HA 0.414 4.764 4.350 -0.000 0.000 0.304 42 T C 1.865 176.552 174.700 -0.022 0.000 1.041 42 T CA 0.576 62.668 62.100 -0.012 0.000 1.033 42 T CB 0.931 69.795 68.868 -0.006 0.000 0.995 42 T HN 1.629 nan 8.240 nan 0.000 0.536 43 L N 1.474 122.693 121.223 -0.006 0.000 2.013 43 L HA -0.000 4.340 4.340 -0.000 0.000 0.212 43 L C 2.848 179.717 176.870 -0.002 0.000 1.073 43 L CA 2.468 57.312 54.840 0.007 0.000 0.753 43 L CB -1.453 40.631 42.059 0.041 0.000 0.890 43 L HN 0.948 nan 8.230 nan 0.000 0.432 44 A N -1.134 121.686 122.820 -0.001 0.000 1.940 44 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 44 A C 2.189 179.759 177.584 -0.023 0.000 1.176 44 A CA 1.972 54.007 52.037 -0.005 0.000 0.631 44 A CB -0.591 18.408 19.000 -0.001 0.000 0.814 44 A HN 0.617 nan 8.150 nan 0.000 0.446 45 E N -0.567 119.613 120.200 -0.033 0.000 2.072 45 E HA -0.079 4.270 4.350 -0.000 0.000 0.190 45 E C 1.963 178.520 176.600 -0.072 0.000 0.982 45 E CA 1.083 57.458 56.400 -0.042 0.000 0.803 45 E CB -0.178 29.503 29.700 -0.032 0.000 0.755 45 E HN 0.387 nan 8.360 nan 0.000 0.453 46 V N 1.448 121.291 119.914 -0.117 0.000 2.407 46 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 46 V C 2.329 178.287 176.094 -0.227 0.000 1.055 46 V CA 1.764 63.920 62.300 -0.241 0.000 1.049 46 V CB -0.754 30.785 31.823 -0.473 0.000 0.662 46 V HN 0.318 nan 8.190 nan 0.000 0.455 47 A N -0.281 122.476 122.820 -0.105 0.000 1.978 47 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 47 A C 2.135 179.701 177.584 -0.030 0.000 1.170 47 A CA 1.650 53.690 52.037 0.005 0.000 0.636 47 A CB -0.437 18.586 19.000 0.038 0.000 0.810 47 A HN 0.516 nan 8.150 nan 0.000 0.448 48 E N -0.218 119.953 120.200 -0.049 0.000 2.219 48 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 48 E C 2.032 178.594 176.600 -0.064 0.000 0.998 48 E CA 1.790 58.158 56.400 -0.053 0.000 0.818 48 E CB -0.735 28.937 29.700 -0.047 0.000 0.741 48 E HN 0.855 nan 8.360 nan 0.000 0.477 49 T N -2.582 111.930 114.554 -0.071 0.000 3.086 49 T HA 0.058 4.407 4.350 -0.000 0.000 0.250 49 T C 1.235 175.890 174.700 -0.075 0.000 1.074 49 T CA 0.726 62.783 62.100 -0.072 0.000 0.988 49 T CB -0.035 68.793 68.868 -0.067 0.000 0.988 49 T HN 0.073 nan 8.240 nan 0.000 0.530 50 T N -0.969 113.550 114.554 -0.058 0.000 3.380 50 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 50 T C -0.064 174.541 174.700 -0.158 0.000 1.012 50 T CA -0.790 61.280 62.100 -0.049 0.000 0.944 50 T CB -0.166 68.807 68.868 0.176 0.000 1.172 50 T HN 0.224 nan 8.240 nan 0.000 0.502 51 K N 2.304 122.580 120.400 -0.207 0.000 2.368 51 K HA 0.260 4.580 4.320 -0.000 0.000 0.282 51 K C -0.058 176.258 176.600 -0.474 0.000 1.035 51 K CA -0.232 55.906 56.287 -0.248 0.000 0.973 51 K CB 0.435 32.831 32.500 -0.173 0.000 0.957 51 K HN 0.478 nan 8.250 nan 0.000 0.474 52 H N 1.195 120.046 119.070 -0.366 0.000 2.710 52 H HA 0.023 4.579 4.556 -0.000 0.000 0.361 52 H C 0.805 175.895 175.328 -0.397 0.000 1.175 52 H CA -0.529 55.237 56.048 -0.470 0.000 1.206 52 H CB 1.872 31.043 29.762 -0.986 0.000 1.750 52 H HN 0.757 nan 8.280 nan 0.000 0.553 53 E N 0.484 120.550 120.200 -0.223 0.000 2.070 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 53 E C 0.353 176.681 176.600 -0.454 0.000 1.004 53 E CA 1.529 57.712 56.400 -0.362 0.000 0.805 53 E CB 0.207 29.638 29.700 -0.448 0.000 0.744 53 E HN 0.528 nan 8.360 nan 0.000 0.451 54 H N -2.166 116.883 119.070 -0.035 0.000 2.672 54 H HA 0.154 4.710 4.556 -0.000 0.000 0.277 54 H C -0.686 174.658 175.328 0.026 0.000 1.074 54 H CA 0.360 56.428 56.048 0.032 0.000 1.173 54 H CB 0.394 30.224 29.762 0.113 0.000 1.558 54 H HN 0.214 nan 8.280 nan 0.000 0.539 55 Y N -1.359 118.859 120.300 -0.137 0.000 2.677 55 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 55 Y C -1.678 174.142 175.900 -0.134 0.000 1.196 55 Y CA -1.542 56.345 58.100 -0.354 0.000 1.059 55 Y CB 1.209 39.031 38.460 -1.062 0.000 1.315 55 Y HN -0.072 nan 8.280 nan 0.000 0.455 56 N N 0.406 119.096 118.700 -0.017 0.000 2.777 56 N HA 0.483 5.223 4.740 -0.000 0.000 0.260 56 N C -0.035 175.499 175.510 0.040 0.000 1.113 56 N CA 0.155 53.234 53.050 0.049 0.000 0.996 56 N CB 1.878 40.353 38.487 -0.020 0.000 1.584 56 N HN 1.078 nan 8.380 nan 0.000 0.573 57 A N 2.095 124.921 122.820 0.011 0.000 1.986 57 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 57 A C 1.010 178.279 177.584 -0.525 0.000 1.171 57 A CA 1.588 53.336 52.037 -0.482 0.000 0.640 57 A CB -0.572 17.828 19.000 -1.000 0.000 0.811 57 A HN 0.847 nan 8.150 nan 0.000 0.451 58 H N -1.968 117.047 119.070 -0.092 0.000 2.652 58 H HA 0.591 5.147 4.556 -0.000 0.000 0.274 58 H C 0.278 175.565 175.328 -0.069 0.000 1.021 58 H CA 0.474 56.475 56.048 -0.077 0.000 1.187 58 H CB 0.461 30.191 29.762 -0.053 0.000 1.505 58 H HN 0.455 nan 8.280 nan 0.000 0.530 59 A N 1.136 123.951 122.820 -0.008 0.000 2.745 59 A HA 0.528 4.847 4.320 -0.000 0.000 0.301 59 A C -0.207 177.341 177.584 -0.060 0.000 1.188 59 A CA -0.497 51.529 52.037 -0.018 0.000 0.746 59 A CB 0.386 19.386 19.000 0.001 0.000 1.207 59 A HN 0.255 nan 8.150 nan 0.000 0.432 60 S N 0.812 116.449 115.700 -0.105 0.000 2.806 60 S HA 0.556 5.025 4.470 -0.000 0.000 0.315 60 S C 0.706 175.259 174.600 -0.079 0.000 1.127 60 S CA 0.082 58.173 58.200 -0.183 0.000 0.918 60 S CB 0.457 63.362 63.200 -0.491 0.000 1.240 60 S HN 1.023 nan 8.310 nan 0.000 0.552 61 H N -0.814 118.291 119.070 0.058 0.000 2.556 61 H HA 0.382 4.938 4.556 -0.000 0.000 0.268 61 H C -0.281 175.214 175.328 0.279 0.000 0.996 61 H CA -0.255 55.880 56.048 0.144 0.000 1.157 61 H CB -0.542 29.310 29.762 0.150 0.000 1.355 61 H HN 0.288 nan 8.280 nan 0.000 0.597 62 F N 3.927 123.753 119.950 -0.207 0.000 2.578 62 F HA 0.166 4.693 4.527 -0.000 0.000 0.381 62 F C -1.627 174.124 175.800 -0.082 0.000 1.069 62 F CA -3.350 54.581 58.000 -0.116 0.000 1.231 62 F CB 0.198 39.094 39.000 -0.173 0.000 1.086 62 F HN 0.215 nan 8.300 nan 0.000 0.564 63 P HA 0.480 nan 4.420 nan 0.000 0.278 63 P C 0.174 177.332 177.300 -0.237 0.000 1.258 63 P CA 0.002 63.059 63.100 -0.073 0.000 0.811 63 P CB 1.334 32.979 31.700 -0.091 0.000 1.063 64 G N 0.088 108.645 108.800 -0.404 0.000 2.698 64 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.225 64 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.225 64 G C -1.119 173.498 174.900 -0.473 0.000 1.345 64 G CA -0.614 43.919 45.100 -0.945 0.000 0.871 64 G HN 0.578 nan 8.290 nan 0.000 0.540 65 E N -0.759 119.185 120.200 -0.426 0.000 2.035 65 E HA 0.497 4.847 4.350 -0.000 0.000 0.271 65 E C 0.384 176.946 176.600 -0.063 0.000 0.953 65 E CA -0.273 56.066 56.400 -0.102 0.000 0.777 65 E CB 1.423 31.148 29.700 0.041 0.000 1.104 65 E HN 0.961 nan 8.360 nan 0.000 0.408 66 V N 2.693 122.588 119.914 -0.031 0.000 2.439 66 V HA 0.370 4.490 4.120 -0.000 0.000 0.271 66 V C 0.825 176.937 176.094 0.029 0.000 1.040 66 V CA -0.389 61.913 62.300 0.004 0.000 1.002 66 V CB 0.612 32.465 31.823 0.049 0.000 1.000 66 V HN 0.882 nan 8.190 nan 0.000 0.477 67 A N 4.551 127.392 122.820 0.034 0.000 2.477 67 A HA 0.114 4.434 4.320 -0.000 0.000 0.246 67 A C 1.484 179.110 177.584 0.070 0.000 1.078 67 A CA -0.079 51.987 52.037 0.048 0.000 0.770 67 A CB 0.009 19.041 19.000 0.052 0.000 1.011 67 A HN 1.047 nan 8.150 nan 0.000 0.494 68 C N 1.067 120.411 119.300 0.073 0.000 2.391 68 C HA -0.176 4.284 4.460 -0.000 0.000 0.276 68 C C 2.774 177.864 174.990 0.167 0.000 1.217 68 C CA 1.729 60.824 59.018 0.128 0.000 1.766 68 C CB -1.770 25.995 27.740 0.041 0.000 2.046 68 C HN 0.975 nan 8.230 nan 0.000 0.475 69 T N -0.807 113.808 114.554 0.102 0.000 3.113 69 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 69 T C 1.468 176.256 174.700 0.146 0.000 1.143 69 T CA 1.328 63.495 62.100 0.111 0.000 1.090 69 T CB -0.442 68.449 68.868 0.039 0.000 0.922 69 T HN 0.540 nan 8.240 nan 0.000 0.521 70 S N 0.481 116.259 115.700 0.130 0.000 2.399 70 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 70 S C 1.922 176.625 174.600 0.171 0.000 1.022 70 S CA 1.133 59.418 58.200 0.141 0.000 0.983 70 S CB -0.414 62.830 63.200 0.073 0.000 0.803 70 S HN 0.768 nan 8.310 nan 0.000 0.480 71 C N -0.989 118.370 119.300 0.098 0.000 3.276 71 C HA 0.266 4.726 4.460 -0.000 0.000 0.512 71 C C 0.484 175.418 174.990 -0.093 0.000 1.376 71 C CA -0.584 58.431 59.018 -0.004 0.000 2.319 71 C CB -0.376 27.264 27.740 -0.166 0.000 3.330 71 C HN 0.507 nan 8.230 nan 0.000 0.596 72 H N 2.034 121.148 119.070 0.074 0.000 2.787 72 H HA 0.373 4.929 4.556 -0.000 0.000 0.275 72 H C -0.039 175.322 175.328 0.054 0.000 1.183 72 H CA 0.277 56.363 56.048 0.063 0.000 1.290 72 H CB 0.808 30.588 29.762 0.030 0.000 1.438 72 H HN 0.300 nan 8.280 nan 0.000 0.487 73 S N 1.152 116.948 115.700 0.159 0.000 2.614 73 S HA 0.306 4.775 4.470 -0.000 0.000 0.265 73 S C 1.333 175.960 174.600 0.046 0.000 1.303 73 S CA -0.147 58.123 58.200 0.116 0.000 1.000 73 S CB 1.711 64.991 63.200 0.133 0.000 0.935 73 S HN 0.783 nan 8.310 nan 0.000 0.551 74 A N 0.939 123.735 122.820 -0.040 0.000 1.887 74 A HA 0.081 4.401 4.320 -0.000 0.000 0.210 74 A C 1.352 178.742 177.584 -0.323 0.000 1.221 74 A CA 0.446 52.334 52.037 -0.248 0.000 0.635 74 A CB -0.509 18.232 19.000 -0.433 0.000 0.881 74 A HN 0.861 nan 8.150 nan 0.000 0.456 75 H N 0.367 119.471 119.070 0.056 0.000 2.529 75 H HA 0.198 4.754 4.556 -0.000 0.000 0.277 75 H C -0.429 174.926 175.328 0.045 0.000 1.004 75 H CA 0.854 56.932 56.048 0.050 0.000 1.167 75 H CB 0.208 30.011 29.762 0.068 0.000 1.445 75 H HN 0.802 nan 8.280 nan 0.000 0.554 76 E N 0.055 120.320 120.200 0.109 0.000 2.412 76 E HA 0.293 4.643 4.350 -0.000 0.000 0.279 76 E C -0.804 175.850 176.600 0.090 0.000 0.984 76 E CA -1.131 55.326 56.400 0.095 0.000 0.788 76 E CB 1.833 31.595 29.700 0.102 0.000 1.277 76 E HN -0.223 nan 8.360 nan 0.000 0.455 77 K N 1.038 121.500 120.400 0.103 0.000 2.440 77 K HA 0.212 4.532 4.320 -0.000 0.000 0.270 77 K C 0.012 176.674 176.600 0.103 0.000 0.980 77 K CA 0.197 56.563 56.287 0.132 0.000 0.953 77 K CB 0.685 33.258 32.500 0.121 0.000 0.925 77 K HN 0.751 nan 8.250 nan 0.000 0.497 78 S N 0.689 116.453 115.700 0.107 0.000 2.651 78 S HA 0.649 5.119 4.470 -0.000 0.000 0.279 78 S C -0.383 174.262 174.600 0.076 0.000 1.148 78 S CA -1.135 57.115 58.200 0.084 0.000 0.837 78 S CB 1.381 64.639 63.200 0.096 0.000 1.138 78 S HN 0.456 nan 8.310 nan 0.000 0.478 79 M N 1.639 121.296 119.600 0.095 0.000 2.363 79 M HA 0.449 4.929 4.480 -0.000 0.000 0.343 79 M C -0.924 175.511 176.300 0.224 0.000 1.165 79 M CA -0.928 54.476 55.300 0.174 0.000 1.046 79 M CB 1.769 34.477 32.600 0.180 0.000 1.648 79 M HN 0.488 nan 8.290 nan 0.000 0.452 80 V N 2.880 122.914 119.914 0.201 0.000 2.439 80 V HA -0.052 4.068 4.120 -0.000 0.000 0.271 80 V C 0.591 176.810 176.094 0.209 0.000 1.040 80 V CA 0.023 62.390 62.300 0.112 0.000 1.002 80 V CB -0.086 31.752 31.823 0.025 0.000 1.000 80 V HN 0.804 nan 8.190 nan 0.000 0.477 81 Y N 3.725 124.067 120.300 0.071 0.000 2.274 81 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 81 Y C 2.326 178.090 175.900 -0.228 0.000 1.145 81 Y CA 2.134 60.233 58.100 -0.001 0.000 1.203 81 Y CB 0.040 38.580 38.460 0.133 0.000 0.984 81 Y HN 0.690 nan 8.280 nan 0.000 0.533 82 C N 0.223 119.557 119.300 0.057 0.000 2.410 82 C HA -0.178 4.282 4.460 -0.000 0.000 0.281 82 C C 2.044 177.021 174.990 -0.021 0.000 1.318 82 C CA 0.943 60.015 59.018 0.091 0.000 1.776 82 C CB -1.104 26.808 27.740 0.287 0.000 1.942 82 C HN 0.526 nan 8.230 nan 0.000 0.508 83 D N 1.412 121.749 120.400 -0.105 0.000 2.309 83 D HA -0.079 4.561 4.640 -0.000 0.000 0.212 83 D C 2.201 178.168 176.300 -0.555 0.000 0.968 83 D CA 1.507 55.404 54.000 -0.172 0.000 0.882 83 D CB -0.326 40.513 40.800 0.065 0.000 0.918 83 D HN 0.676 nan 8.370 nan 0.000 0.503 84 S N -1.431 113.586 115.700 -1.138 0.000 2.507 84 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 84 S C 1.725 175.970 174.600 -0.591 0.000 0.988 84 S CA 0.475 57.889 58.200 -1.309 0.000 0.944 84 S CB -0.145 62.042 63.200 -1.689 0.000 0.762 84 S HN 0.311 nan 8.310 nan 0.000 0.526 85 C N -0.470 118.548 119.300 -0.470 0.000 4.049 85 C HA 0.460 4.919 4.460 -0.000 0.000 0.493 85 C C 0.381 175.047 174.990 -0.539 0.000 1.535 85 C CA -0.547 58.199 59.018 -0.454 0.000 2.218 85 C CB -0.384 27.051 27.740 -0.508 0.000 3.323 85 C HN 0.563 nan 8.230 nan 0.000 0.654 86 H N 0.082 118.964 119.070 -0.314 0.000 2.771 86 H HA 0.462 5.018 4.556 -0.000 0.000 0.367 86 H C -0.654 174.366 175.328 -0.512 0.000 1.172 86 H CA -0.124 55.602 56.048 -0.536 0.000 1.186 86 H CB 1.695 30.923 29.762 -0.891 0.000 1.790 86 H HN -0.072 nan 8.280 nan 0.000 0.556 87 S N 1.828 117.230 115.700 -0.497 0.000 2.139 87 S HA 0.237 4.707 4.470 -0.000 0.000 0.183 87 S C -0.518 173.779 174.600 -0.506 0.000 1.473 87 S CA -0.525 57.452 58.200 -0.370 0.000 1.263 87 S CB -0.543 62.516 63.200 -0.234 0.000 1.170 87 S HN 0.227 nan 8.310 nan 0.000 0.430 88 F N 1.940 121.577 119.950 -0.523 0.000 2.444 88 F HA 0.231 4.758 4.527 -0.000 0.000 0.331 88 F C 1.110 176.386 175.800 -0.873 0.000 1.167 88 F CA -1.319 56.046 58.000 -1.060 0.000 1.262 88 F CB 0.306 38.149 39.000 -1.928 0.000 1.196 88 F HN 0.157 nan 8.300 nan 0.000 0.583 89 D N 1.932 122.001 120.400 -0.552 0.000 2.416 89 D HA 0.136 4.776 4.640 -0.000 0.000 0.240 89 D C -1.084 175.113 176.300 -0.172 0.000 1.250 89 D CA 0.168 54.022 54.000 -0.243 0.000 0.967 89 D CB -0.688 40.055 40.800 -0.095 0.000 1.059 89 D HN 0.068 nan 8.370 nan 0.000 0.512 90 F N 1.675 121.671 119.950 0.077 0.000 2.470 90 F HA 0.383 4.909 4.527 -0.000 0.000 0.329 90 F C 1.190 177.036 175.800 0.078 0.000 1.072 90 F CA -1.162 56.902 58.000 0.108 0.000 0.989 90 F CB 1.285 40.339 39.000 0.091 0.000 1.193 90 F HN 0.268 nan 8.300 nan 0.000 0.481 91 N N 2.982 121.871 118.700 0.315 0.000 2.723 91 N HA 0.154 4.894 4.740 -0.000 0.000 0.290 91 N C -1.004 174.557 175.510 0.086 0.000 1.882 91 N CA -0.130 53.013 53.050 0.155 0.000 0.851 91 N CB 0.353 38.913 38.487 0.122 0.000 1.234 91 N HN 0.599 nan 8.380 nan 0.000 0.491 92 M N 2.123 121.762 119.600 0.064 0.000 2.217 92 M HA 0.284 4.764 4.480 -0.000 0.000 0.352 92 M C -2.254 174.011 176.300 -0.058 0.000 1.376 92 M CA -0.987 54.312 55.300 -0.002 0.000 1.107 92 M CB 0.607 33.163 32.600 -0.074 0.000 1.723 92 M HN 0.123 nan 8.290 nan 0.000 0.461 93 P HA -0.007 nan 4.420 nan 0.000 0.265 93 P C -1.236 175.869 177.300 -0.325 0.000 1.193 93 P CA 0.445 63.275 63.100 -0.451 0.000 0.765 93 P CB 0.053 31.416 31.700 -0.562 0.000 0.823 94 Y N -1.330 118.990 120.300 0.033 0.000 4.272 94 Y HA -0.215 4.335 4.550 -0.000 0.000 0.232 94 Y C 0.831 176.758 175.900 0.044 0.000 1.149 94 Y CA 0.231 58.359 58.100 0.046 0.000 1.961 94 Y CB -2.629 35.867 38.460 0.059 0.000 1.611 94 Y HN 0.432 nan 8.280 nan 0.000 0.682 95 A N 1.109 123.974 122.820 0.074 0.000 2.371 95 A HA 0.643 4.963 4.320 -0.000 0.000 0.257 95 A C 0.625 178.255 177.584 0.078 0.000 1.089 95 A CA 0.090 52.169 52.037 0.069 0.000 0.794 95 A CB 0.664 19.693 19.000 0.047 0.000 1.029 95 A HN 0.408 nan 8.150 nan 0.000 0.488 96 K N 1.258 121.704 120.400 0.076 0.000 2.443 96 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 96 K C -0.545 176.098 176.600 0.071 0.000 0.972 96 K CA -0.960 55.364 56.287 0.062 0.000 0.833 96 K CB 1.489 34.015 32.500 0.043 0.000 1.317 96 K HN 0.538 nan 8.250 nan 0.000 0.441 97 K N 1.779 122.215 120.400 0.060 0.000 2.436 97 K HA -0.061 4.259 4.320 -0.000 0.000 0.275 97 K C -0.577 176.075 176.600 0.086 0.000 0.999 97 K CA -0.564 55.774 56.287 0.085 0.000 0.980 97 K CB 0.490 33.026 32.500 0.059 0.000 0.919 97 K HN 0.672 nan 8.250 nan 0.000 0.484 98 W N 7.273 128.572 121.300 -0.002 0.000 2.397 98 W HA 0.157 4.817 4.660 -0.000 0.000 0.327 98 W C -1.623 174.881 176.519 -0.024 0.000 1.421 98 W CA -0.148 57.185 57.345 -0.020 0.000 1.288 98 W CB 0.123 29.559 29.460 -0.039 0.000 1.312 98 W HN 0.425 nan 8.180 nan 0.000 0.559 99 L N 7.646 128.356 121.223 -0.855 0.000 2.470 99 L HA 0.299 4.639 4.340 -0.000 0.000 0.268 99 L C -0.660 175.695 176.870 -0.858 0.000 0.964 99 L CA -0.882 53.586 54.840 -0.620 0.000 0.839 99 L CB 2.107 43.991 42.059 -0.291 0.000 1.276 99 L HN 0.358 nan 8.230 nan 0.000 0.403 100 R N 2.377 122.556 120.500 -0.535 0.000 2.215 100 R HA 0.316 4.656 4.340 -0.000 0.000 0.336 100 R C -1.140 175.073 176.300 -0.145 0.000 0.996 100 R CA -0.210 55.704 56.100 -0.310 0.000 0.847 100 R CB 0.716 31.015 30.300 -0.002 0.000 1.127 100 R HN 0.510 nan 8.270 nan 0.000 0.465 101 D N 2.380 122.692 120.400 -0.146 0.000 2.513 101 D HA 0.084 4.724 4.640 -0.000 0.000 0.295 101 D C -1.137 175.125 176.300 -0.064 0.000 1.202 101 D CA -0.277 53.673 54.000 -0.083 0.000 0.849 101 D CB 0.431 41.181 40.800 -0.083 0.000 1.116 101 D HN 0.587 nan 8.370 nan 0.000 0.502 102 E N 2.197 122.372 120.200 -0.042 0.000 2.229 102 E HA 0.339 4.689 4.350 -0.000 0.000 0.283 102 E C -2.051 174.537 176.600 -0.020 0.000 1.030 102 E CA -1.998 54.384 56.400 -0.031 0.000 0.836 102 E CB 0.800 30.494 29.700 -0.010 0.000 1.068 102 E HN 0.191 nan 8.360 nan 0.000 0.401 103 P HA -0.012 nan 4.420 nan 0.000 0.265 103 P C -0.559 176.737 177.300 -0.006 0.000 1.193 103 P CA -0.073 63.020 63.100 -0.011 0.000 0.765 103 P CB 0.625 32.321 31.700 -0.007 0.000 0.823 104 T N 0.026 114.576 114.554 -0.005 0.000 2.813 104 T HA 0.112 4.462 4.350 -0.000 0.000 0.297 104 T C 1.519 176.218 174.700 -0.002 0.000 1.036 104 T CA -0.618 61.478 62.100 -0.007 0.000 1.044 104 T CB 0.285 69.145 68.868 -0.014 0.000 0.993 104 T HN 0.086 nan 8.240 nan 0.000 0.535 105 I N 1.219 121.786 120.570 -0.005 0.000 2.194 105 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 105 I C 2.983 179.099 176.117 -0.002 0.000 1.093 105 I CA 1.906 63.207 61.300 0.001 0.000 1.355 105 I CB -2.183 35.813 38.000 -0.007 0.000 1.046 105 I HN 0.908 nan 8.210 nan 0.000 0.413 106 A N 0.445 123.257 122.820 -0.013 0.000 1.908 106 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 106 A C 2.268 179.847 177.584 -0.009 0.000 1.181 106 A CA 1.756 53.783 52.037 -0.016 0.000 0.627 106 A CB -0.670 18.316 19.000 -0.023 0.000 0.818 106 A HN 0.489 nan 8.150 nan 0.000 0.445 107 E N -0.207 119.991 120.200 -0.004 0.000 2.110 107 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 107 E C 1.739 178.348 176.600 0.014 0.000 0.988 107 E CA 1.008 57.409 56.400 0.001 0.000 0.804 107 E CB -0.293 29.407 29.700 -0.000 0.000 0.745 107 E HN 0.632 nan 8.360 nan 0.000 0.458 108 L N 0.498 121.737 121.223 0.027 0.000 2.450 108 L HA -0.121 4.219 4.340 -0.000 0.000 0.224 108 L C 2.349 179.239 176.870 0.034 0.000 1.149 108 L CA 0.312 55.189 54.840 0.063 0.000 0.816 108 L CB -0.413 41.709 42.059 0.105 0.000 0.932 108 L HN 0.155 nan 8.230 nan 0.000 0.449 109 A N 0.194 123.015 122.820 0.001 0.000 2.076 109 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 109 A C 2.210 179.779 177.584 -0.026 0.000 1.160 109 A CA 1.466 53.489 52.037 -0.025 0.000 0.653 109 A CB -0.277 18.707 19.000 -0.026 0.000 0.801 109 A HN 0.268 nan 8.150 nan 0.000 0.455 110 K N 0.194 120.589 120.400 -0.007 0.000 2.439 110 K HA -0.040 4.280 4.320 -0.000 0.000 0.197 110 K C -0.011 176.588 176.600 -0.002 0.000 1.041 110 K CA 0.839 57.123 56.287 -0.005 0.000 0.970 110 K CB 0.076 32.578 32.500 0.005 0.000 0.773 110 K HN 0.312 nan 8.250 nan 0.000 0.479 111 D N 0.277 120.678 120.400 0.000 0.000 2.519 111 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 111 D C 1.046 177.278 176.300 -0.113 0.000 1.192 111 D CA 0.154 54.146 54.000 -0.013 0.000 0.835 111 D CB 0.443 41.290 40.800 0.080 0.000 0.975 111 D HN -0.121 nan 8.370 nan 0.000 0.490 112 K N 0.728 121.076 120.400 -0.086 0.000 2.020 112 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 112 K C 1.971 178.509 176.600 -0.103 0.000 1.050 112 K CA 1.038 57.262 56.287 -0.104 0.000 0.929 112 K CB -0.753 31.704 32.500 -0.072 0.000 0.714 112 K HN 0.118 nan 8.250 nan 0.000 0.443 113 S N 0.529 116.191 115.700 -0.064 0.000 2.359 113 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 113 S C 1.747 176.315 174.600 -0.053 0.000 1.039 113 S CA 2.015 60.188 58.200 -0.045 0.000 1.042 113 S CB -0.330 62.860 63.200 -0.017 0.000 0.915 113 S HN 0.421 nan 8.310 nan 0.000 0.439 114 E N 0.679 120.847 120.200 -0.053 0.000 2.110 114 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 114 E C 2.444 178.943 176.600 -0.169 0.000 0.988 114 E CA 1.235 57.614 56.400 -0.035 0.000 0.804 114 E CB -0.175 29.575 29.700 0.083 0.000 0.745 114 E HN 0.545 nan 8.360 nan 0.000 0.458 115 R N 0.353 120.636 120.500 -0.361 0.000 2.073 115 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 115 R C 2.411 178.587 176.300 -0.207 0.000 1.120 115 R CA 1.254 57.081 56.100 -0.455 0.000 0.967 115 R CB -0.153 29.828 30.300 -0.532 0.000 0.862 115 R HN 0.244 nan 8.270 nan 0.000 0.436 116 Q N 0.250 119.961 119.800 -0.149 0.000 2.084 116 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 116 Q C 2.247 178.219 176.000 -0.046 0.000 0.978 116 Q CA 1.589 57.335 55.803 -0.094 0.000 0.844 116 Q CB -0.205 28.488 28.738 -0.074 0.000 0.898 116 Q HN 0.345 nan 8.270 nan 0.000 0.426 117 A N 1.360 124.167 122.820 -0.021 0.000 1.908 117 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 117 A C 2.338 179.970 177.584 0.080 0.000 1.181 117 A CA 1.785 53.840 52.037 0.030 0.000 0.627 117 A CB -0.866 18.160 19.000 0.042 0.000 0.818 117 A HN 0.415 nan 8.150 nan 0.000 0.445 118 A N -0.328 122.546 122.820 0.089 0.000 1.877 118 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 118 A C 2.140 179.876 177.584 0.253 0.000 1.186 118 A CA 1.512 53.676 52.037 0.211 0.000 0.620 118 A CB -0.600 18.540 19.000 0.233 0.000 0.822 118 A HN 0.477 nan 8.150 nan 0.000 0.443 119 L N -0.947 120.292 121.223 0.027 0.000 2.201 119 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 119 L C 2.903 179.731 176.870 -0.070 0.000 1.105 119 L CA 0.804 55.520 54.840 -0.207 0.000 0.775 119 L CB -0.484 41.395 42.059 -0.299 0.000 0.913 119 L HN 0.455 nan 8.230 nan 0.000 0.440 120 A N -0.761 122.079 122.820 0.033 0.000 2.066 120 A HA -0.005 4.314 4.320 -0.000 0.000 0.218 120 A C 1.491 179.171 177.584 0.161 0.000 1.157 120 A CA 0.462 52.540 52.037 0.068 0.000 0.670 120 A CB -0.187 18.838 19.000 0.041 0.000 0.804 120 A HN 0.338 nan 8.150 nan 0.000 0.453 121 S N -0.457 115.392 115.700 0.249 0.000 2.624 121 S HA 0.540 5.010 4.470 -0.000 0.000 0.263 121 S C 0.633 175.460 174.600 0.380 0.000 1.287 121 S CA -0.220 58.140 58.200 0.266 0.000 0.990 121 S CB 0.929 64.276 63.200 0.245 0.000 0.950 121 S HN 0.726 nan 8.310 nan 0.000 0.561 122 A N 2.756 125.690 122.820 0.190 0.000 2.507 122 A HA 0.356 4.676 4.320 -0.000 0.000 0.235 122 A C -2.189 175.287 177.584 -0.179 0.000 1.070 122 A CA -0.993 51.089 52.037 0.075 0.000 0.768 122 A CB -0.750 18.237 19.000 -0.021 0.000 1.011 122 A HN 0.542 nan 8.150 nan 0.000 0.502 123 P HA -0.035 nan 4.420 nan 0.000 0.268 123 P C 0.479 177.467 177.300 -0.519 0.000 1.204 123 P CA 0.239 62.541 63.100 -1.329 0.000 0.768 123 P CB 0.367 31.195 31.700 -1.452 0.000 0.842 124 H N 2.568 121.402 119.070 -0.394 0.000 2.456 124 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 124 H C -0.241 174.969 175.328 -0.197 0.000 1.079 124 H CA 1.350 57.259 56.048 -0.233 0.000 1.322 124 H CB 0.592 30.198 29.762 -0.261 0.000 1.388 124 H HN 0.470 nan 8.280 nan 0.000 0.538 125 D N -0.112 120.240 120.400 -0.080 0.000 2.753 125 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 125 D C -0.900 175.343 176.300 -0.095 0.000 1.213 125 D CA -0.397 53.576 54.000 -0.045 0.000 0.833 125 D CB 2.493 43.345 40.800 0.086 0.000 1.607 125 D HN -0.031 nan 8.370 nan 0.000 0.463 126 T N 0.923 115.436 114.554 -0.069 0.000 2.833 126 T HA 0.516 4.865 4.350 -0.000 0.000 0.297 126 T C 0.164 174.863 174.700 -0.003 0.000 1.015 126 T CA -0.544 61.528 62.100 -0.046 0.000 0.963 126 T CB 1.181 70.015 68.868 -0.057 0.000 0.955 126 T HN 0.324 nan 8.240 nan 0.000 0.449 127 V N 0.588 120.517 119.914 0.025 0.000 3.084 127 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 127 V C -0.108 176.018 176.094 0.053 0.000 1.311 127 V CA -0.785 61.537 62.300 0.037 0.000 1.062 127 V CB 1.785 33.635 31.823 0.045 0.000 1.113 127 V HN 0.478 nan 8.190 nan 0.000 0.468 128 D N -0.004 120.428 120.400 0.054 0.000 2.197 128 D HA 0.200 4.840 4.640 -0.000 0.000 0.212 128 D C 0.372 176.724 176.300 0.088 0.000 0.963 128 D CA 1.414 55.455 54.000 0.068 0.000 0.864 128 D CB 0.609 41.440 40.800 0.053 0.000 1.009 128 D HN 0.390 nan 8.370 nan 0.000 0.479 129 V N 1.446 121.402 119.914 0.070 0.000 2.638 129 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 129 V C -0.289 175.842 176.094 0.062 0.000 1.052 129 V CA -0.869 61.471 62.300 0.067 0.000 0.885 129 V CB 2.816 34.658 31.823 0.032 0.000 0.999 129 V HN -0.233 nan 8.190 nan 0.000 0.424 130 V N 5.059 125.016 119.914 0.071 0.000 2.398 130 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 130 V C -0.125 175.996 176.094 0.045 0.000 1.026 130 V CA -0.575 61.761 62.300 0.060 0.000 0.868 130 V CB 1.816 33.683 31.823 0.073 0.000 0.982 130 V HN 0.627 nan 8.190 nan 0.000 0.443 131 V N 5.635 125.562 119.914 0.022 0.000 2.427 131 V HA 0.432 4.552 4.120 -0.000 0.000 0.286 131 V C -0.090 175.999 176.094 -0.009 0.000 1.034 131 V CA -0.591 61.714 62.300 0.008 0.000 0.893 131 V CB 1.824 33.640 31.823 -0.011 0.000 0.982 131 V HN 0.606 nan 8.190 nan 0.000 0.452 132 V N 3.783 123.697 119.914 0.000 0.000 2.328 132 V HA 0.898 5.018 4.120 -0.000 0.000 0.278 132 V C 0.504 176.587 176.094 -0.018 0.000 1.021 132 V CA 0.181 62.475 62.300 -0.008 0.000 0.838 132 V CB 0.669 32.497 31.823 0.008 0.000 0.999 132 V HN 1.302 nan 8.190 nan 0.000 0.447 133 G N 3.567 112.340 108.800 -0.046 0.000 3.326 133 G HA2 0.003 3.963 3.960 -0.000 0.000 0.681 133 G HA3 0.003 3.963 3.960 -0.000 0.000 0.681 133 G C -0.106 174.725 174.900 -0.115 0.000 1.255 133 G CA -0.283 44.789 45.100 -0.046 0.000 0.976 133 G HN 1.238 nan 8.290 nan 0.000 0.563 134 S N 1.338 116.958 115.700 -0.133 0.000 2.526 134 S HA 0.605 5.074 4.470 -0.000 0.000 0.247 134 S C 1.273 175.892 174.600 0.031 0.000 1.076 134 S CA 0.642 58.670 58.200 -0.288 0.000 1.105 134 S CB 0.577 63.597 63.200 -0.299 0.000 0.793 134 S HN 1.773 nan 8.310 nan 0.000 0.458 135 G N 0.916 109.764 108.800 0.079 0.000 2.509 135 G HA2 0.498 4.458 3.960 -0.000 0.000 0.269 135 G HA3 0.498 4.458 3.960 -0.000 0.000 0.269 135 G C 0.985 176.050 174.900 0.276 0.000 1.416 135 G CA -0.354 44.849 45.100 0.173 0.000 1.052 135 G HN 0.409 nan 8.290 nan 0.000 0.542 136 G N -0.439 108.496 108.800 0.225 0.000 2.408 136 G HA2 0.080 4.040 3.960 -0.000 0.000 0.217 136 G HA3 0.080 4.040 3.960 -0.000 0.000 0.217 136 G C 1.934 176.984 174.900 0.251 0.000 1.150 136 G CA 1.765 47.011 45.100 0.245 0.000 0.776 136 G HN 0.875 nan 8.290 nan 0.000 0.542 137 A N 0.820 123.759 122.820 0.198 0.000 1.898 137 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 137 A C 2.671 180.353 177.584 0.163 0.000 1.181 137 A CA 2.075 54.223 52.037 0.184 0.000 0.620 137 A CB -0.965 18.125 19.000 0.150 0.000 0.819 137 A HN 0.482 nan 8.150 nan 0.000 0.442 138 G N -1.374 107.493 108.800 0.112 0.000 2.394 138 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 138 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 138 G C 1.348 176.261 174.900 0.022 0.000 1.176 138 G CA 0.931 46.046 45.100 0.025 0.000 0.786 138 G HN 0.375 nan 8.290 nan 0.000 0.533 139 F N 1.976 121.988 119.950 0.102 0.000 2.126 139 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 139 F C 3.148 179.036 175.800 0.148 0.000 1.096 139 F CA 1.597 59.658 58.000 0.102 0.000 1.255 139 F CB -0.454 38.597 39.000 0.084 0.000 0.997 139 F HN 0.082 nan 8.300 nan 0.000 0.479 140 S N -0.118 115.821 115.700 0.399 0.000 2.359 140 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 140 S C 2.376 177.198 174.600 0.371 0.000 1.035 140 S CA 1.125 59.620 58.200 0.492 0.000 1.018 140 S CB -0.839 62.643 63.200 0.471 0.000 0.876 140 S HN 0.387 nan 8.310 nan 0.000 0.448 141 A N 1.646 124.592 122.820 0.211 0.000 1.883 141 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 141 A C 2.376 180.025 177.584 0.109 0.000 1.186 141 A CA 1.847 53.951 52.037 0.113 0.000 0.624 141 A CB -1.189 17.849 19.000 0.064 0.000 0.822 141 A HN 0.525 nan 8.150 nan 0.000 0.444 142 A N -0.093 122.796 122.820 0.116 0.000 1.877 142 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 142 A C 2.145 179.810 177.584 0.135 0.000 1.186 142 A CA 1.611 53.704 52.037 0.095 0.000 0.620 142 A CB -0.636 18.397 19.000 0.056 0.000 0.822 142 A HN 0.509 nan 8.150 nan 0.000 0.443 143 I N 0.528 121.224 120.570 0.210 0.000 2.179 143 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 143 I C 2.956 179.227 176.117 0.256 0.000 1.088 143 I CA 1.718 63.151 61.300 0.222 0.000 1.357 143 I CB -0.307 37.827 38.000 0.223 0.000 1.051 143 I HN 0.526 nan 8.210 nan 0.000 0.409 144 S N 1.253 117.136 115.700 0.306 0.000 2.383 144 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 144 S C 2.254 176.905 174.600 0.085 0.000 1.026 144 S CA 0.750 59.068 58.200 0.197 0.000 0.981 144 S CB -0.563 62.646 63.200 0.014 0.000 0.818 144 S HN 0.382 nan 8.310 nan 0.000 0.472 145 A N 1.954 124.810 122.820 0.061 0.000 1.883 145 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 145 A C 2.463 180.073 177.584 0.043 0.000 1.186 145 A CA 2.297 54.350 52.037 0.027 0.000 0.624 145 A CB -1.827 17.180 19.000 0.012 0.000 0.822 145 A HN 0.578 nan 8.150 nan 0.000 0.444 146 T N 0.191 114.783 114.554 0.062 0.000 2.684 146 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 146 T C 1.480 176.214 174.700 0.057 0.000 1.036 146 T CA 1.664 63.798 62.100 0.057 0.000 1.148 146 T CB -0.477 68.428 68.868 0.062 0.000 0.863 146 T HN 0.465 nan 8.240 nan 0.000 0.436 147 D N 1.040 121.488 120.400 0.081 0.000 2.218 147 D HA -0.000 4.640 4.640 -0.000 0.000 0.204 147 D C 1.966 178.299 176.300 0.055 0.000 0.976 147 D CA 0.687 54.736 54.000 0.081 0.000 0.853 147 D CB -0.262 40.617 40.800 0.133 0.000 0.939 147 D HN 0.270 nan 8.370 nan 0.000 0.481 148 S N -0.960 114.766 115.700 0.043 0.000 2.650 148 S HA 0.284 4.754 4.470 -0.000 0.000 0.219 148 S C 1.522 176.135 174.600 0.021 0.000 0.960 148 S CA 0.492 58.706 58.200 0.023 0.000 0.925 148 S CB 0.520 63.725 63.200 0.008 0.000 0.775 148 S HN 0.429 nan 8.310 nan 0.000 0.525 149 G N 0.994 109.810 108.800 0.026 0.000 2.157 149 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.239 149 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.239 149 G C 0.096 175.009 174.900 0.021 0.000 0.982 149 G CA -0.157 44.956 45.100 0.021 0.000 0.650 149 G HN 0.818 nan 8.290 nan 0.000 0.527 150 A N -0.340 122.495 122.820 0.024 0.000 2.316 150 A HA 0.765 5.085 4.320 -0.000 0.000 0.284 150 A C 0.380 177.981 177.584 0.029 0.000 1.115 150 A CA 0.138 52.190 52.037 0.026 0.000 0.812 150 A CB 0.853 19.868 19.000 0.025 0.000 1.064 150 A HN 0.700 nan 8.150 nan 0.000 0.489 151 K N 1.603 122.020 120.400 0.029 0.000 2.276 151 K HA 0.489 4.808 4.320 -0.000 0.000 0.285 151 K C -1.125 175.496 176.600 0.036 0.000 1.062 151 K CA 0.157 56.462 56.287 0.030 0.000 0.918 151 K CB 0.499 33.015 32.500 0.026 0.000 1.055 151 K HN 0.351 nan 8.250 nan 0.000 0.477 152 V N 6.253 126.189 119.914 0.036 0.000 2.604 152 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 152 V C -0.211 175.907 176.094 0.040 0.000 1.043 152 V CA -0.866 61.457 62.300 0.038 0.000 0.888 152 V CB 1.692 33.536 31.823 0.036 0.000 0.995 152 V HN 0.669 nan 8.190 nan 0.000 0.429 153 I N 4.796 125.392 120.570 0.043 0.000 2.404 153 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 153 I C -0.908 175.223 176.117 0.022 0.000 0.992 153 I CA -0.688 60.639 61.300 0.044 0.000 1.149 153 I CB 1.825 39.867 38.000 0.070 0.000 1.315 153 I HN 0.394 nan 8.210 nan 0.000 0.446 154 L N 8.724 129.947 121.223 -0.001 0.000 2.287 154 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 154 L C -0.491 176.353 176.870 -0.044 0.000 1.022 154 L CA -0.299 54.510 54.840 -0.052 0.000 0.814 154 L CB 1.086 43.066 42.059 -0.131 0.000 1.217 154 L HN 0.509 nan 8.230 nan 0.000 0.420 155 I N 1.343 121.888 120.570 -0.041 0.000 2.603 155 I HA 0.814 4.984 4.170 -0.000 0.000 0.300 155 I C -1.022 175.069 176.117 -0.044 0.000 1.017 155 I CA -0.652 60.635 61.300 -0.023 0.000 1.098 155 I CB 2.087 40.082 38.000 -0.008 0.000 1.279 155 I HN 0.671 nan 8.210 nan 0.000 0.437 156 E N 4.404 124.590 120.200 -0.023 0.000 2.241 156 E HA 0.266 4.616 4.350 -0.000 0.000 0.263 156 E C 0.082 176.686 176.600 0.007 0.000 0.882 156 E CA -0.845 55.545 56.400 -0.016 0.000 0.769 156 E CB 1.969 31.660 29.700 -0.016 0.000 1.185 156 E HN 0.753 nan 8.360 nan 0.000 0.415 157 K N 2.904 123.310 120.400 0.010 0.000 2.211 157 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 157 K C 0.278 176.906 176.600 0.046 0.000 1.050 157 K CA 0.596 56.891 56.287 0.015 0.000 0.945 157 K CB 0.101 32.607 32.500 0.010 0.000 0.732 157 K HN 0.329 nan 8.250 nan 0.000 0.451 158 E N 1.368 121.610 120.200 0.069 0.000 2.371 158 E HA 0.053 4.403 4.350 -0.000 0.000 0.257 158 E C -1.807 174.843 176.600 0.083 0.000 1.134 158 E CA -2.236 54.236 56.400 0.119 0.000 0.919 158 E CB 0.557 30.336 29.700 0.132 0.000 1.025 158 E HN 0.034 nan 8.360 nan 0.000 0.438 159 P HA -0.039 nan 4.420 nan 0.000 0.233 159 P C 0.446 177.727 177.300 -0.032 0.000 1.167 159 P CA 0.671 63.809 63.100 0.062 0.000 0.770 159 P CB 0.210 31.978 31.700 0.113 0.000 0.837 160 V N -2.408 117.421 119.914 -0.142 0.000 2.823 160 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 160 V C 0.318 176.318 176.094 -0.156 0.000 1.072 160 V CA -1.915 60.258 62.300 -0.212 0.000 0.937 160 V CB 1.967 33.528 31.823 -0.437 0.000 1.013 160 V HN -0.020 nan 8.190 nan 0.000 0.430 161 I N 1.026 121.530 120.570 -0.110 0.000 3.079 161 I HA 0.843 5.013 4.170 -0.000 0.000 0.295 161 I C 1.251 177.340 176.117 -0.047 0.000 1.094 161 I CA 0.477 61.784 61.300 0.012 0.000 1.295 161 I CB 0.929 39.045 38.000 0.193 0.000 1.443 161 I HN 1.396 nan 8.210 nan 0.000 0.607 162 G N 1.066 109.924 108.800 0.097 0.000 2.232 162 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.226 162 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.226 162 G C 0.953 175.870 174.900 0.029 0.000 0.996 162 G CA 0.105 45.242 45.100 0.062 0.000 0.626 162 G HN 2.033 nan 8.290 nan 0.000 0.509 163 G N 0.918 109.719 108.800 0.002 0.000 2.627 163 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.312 163 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.312 163 G C 0.909 175.820 174.900 0.018 0.000 1.299 163 G CA 1.104 46.216 45.100 0.020 0.000 0.989 163 G HN 1.029 nan 8.290 nan 0.000 0.547 164 N N 0.964 119.684 118.700 0.032 0.000 2.409 164 N HA 0.113 4.853 4.740 -0.000 0.000 0.179 164 N C 2.513 178.055 175.510 0.053 0.000 1.032 164 N CA 1.577 54.648 53.050 0.035 0.000 0.898 164 N CB -0.516 37.975 38.487 0.007 0.000 0.971 164 N HN 0.786 nan 8.380 nan 0.000 0.441 165 A N 2.095 124.953 122.820 0.063 0.000 1.972 165 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 165 A C 2.025 179.656 177.584 0.079 0.000 1.169 165 A CA 1.526 53.613 52.037 0.083 0.000 0.635 165 A CB -0.444 18.620 19.000 0.107 0.000 0.810 165 A HN 0.512 nan 8.150 nan 0.000 0.446 166 K N -0.040 120.395 120.400 0.059 0.000 2.442 166 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 166 K C 1.131 177.798 176.600 0.112 0.000 1.044 166 K CA 1.394 57.718 56.287 0.063 0.000 0.948 166 K CB -0.413 32.083 32.500 -0.006 0.000 0.762 166 K HN 0.470 nan 8.250 nan 0.000 0.472 167 L N 0.783 122.068 121.223 0.103 0.000 2.529 167 L HA 0.248 4.587 4.340 -0.000 0.000 0.223 167 L C 0.942 177.864 176.870 0.087 0.000 1.113 167 L CA -0.480 54.422 54.840 0.103 0.000 0.861 167 L CB -0.071 42.050 42.059 0.104 0.000 1.012 167 L HN 0.155 nan 8.230 nan 0.000 0.461 168 A N 0.296 123.174 122.820 0.096 0.000 2.511 168 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 168 A C 0.930 178.567 177.584 0.088 0.000 1.069 168 A CA 0.822 52.921 52.037 0.104 0.000 0.763 168 A CB 0.508 19.572 19.000 0.107 0.000 1.001 168 A HN 0.338 nan 8.150 nan 0.000 0.498 169 A N 2.535 125.409 122.820 0.090 0.000 2.008 169 A HA 0.474 4.794 4.320 -0.000 0.000 0.201 169 A C 2.034 179.659 177.584 0.069 0.000 1.794 169 A CA 1.093 53.171 52.037 0.069 0.000 0.952 169 A CB -0.901 18.145 19.000 0.077 0.000 1.147 169 A HN 1.289 nan 8.150 nan 0.000 0.589 170 G N -0.557 108.291 108.800 0.081 0.000 2.418 170 G HA2 0.369 4.329 3.960 -0.000 0.000 0.217 170 G HA3 0.369 4.329 3.960 -0.000 0.000 0.217 170 G C 0.868 175.807 174.900 0.066 0.000 1.158 170 G CA 1.362 46.502 45.100 0.067 0.000 0.771 170 G HN 1.760 nan 8.290 nan 0.000 0.545 171 G N -1.674 107.176 108.800 0.085 0.000 2.359 171 G HA2 0.352 4.312 3.960 -0.000 0.000 0.293 171 G HA3 0.352 4.312 3.960 -0.000 0.000 0.293 171 G C -1.265 173.709 174.900 0.122 0.000 1.300 171 G CA -0.225 44.937 45.100 0.104 0.000 0.888 171 G HN 0.498 nan 8.290 nan 0.000 0.541 172 M N 1.465 121.161 119.600 0.160 0.000 2.085 172 M HA 0.440 4.920 4.480 -0.000 0.000 0.309 172 M C -0.876 175.542 176.300 0.197 0.000 0.947 172 M CA -0.890 54.503 55.300 0.154 0.000 0.918 172 M CB 0.982 33.664 32.600 0.136 0.000 1.504 172 M HN 0.486 nan 8.290 nan 0.000 0.420 173 N N 3.419 122.218 118.700 0.166 0.000 2.530 173 N HA 0.705 5.445 4.740 -0.000 0.000 0.273 173 N C -0.975 174.621 175.510 0.144 0.000 1.173 173 N CA 0.102 53.266 53.050 0.191 0.000 0.967 173 N CB 1.479 40.049 38.487 0.139 0.000 1.109 173 N HN 0.772 nan 8.380 nan 0.000 0.453 174 A N 0.086 123.016 122.820 0.183 0.000 2.597 174 A HA 0.815 5.135 4.320 -0.000 0.000 0.292 174 A C -1.733 175.994 177.584 0.237 0.000 1.057 174 A CA -0.502 51.596 52.037 0.102 0.000 0.674 174 A CB 0.943 19.851 19.000 -0.153 0.000 1.278 174 A HN 0.759 nan 8.150 nan 0.000 0.416 175 A N -0.111 122.833 122.820 0.207 0.000 2.566 175 A HA 0.626 4.946 4.320 -0.000 0.000 0.297 175 A C -2.014 175.736 177.584 0.276 0.000 1.059 175 A CA -0.222 51.985 52.037 0.284 0.000 0.691 175 A CB 0.926 20.048 19.000 0.204 0.000 1.282 175 A HN 1.885 nan 8.150 nan 0.000 0.401 176 W N 3.800 125.140 121.300 0.066 0.000 2.278 176 W HA 0.563 5.222 4.660 -0.000 0.000 0.317 176 W C 0.288 176.855 176.519 0.081 0.000 1.030 176 W CA -0.462 56.930 57.345 0.078 0.000 1.334 176 W CB 1.032 30.527 29.460 0.058 0.000 1.215 176 W HN 0.918 nan 8.180 nan 0.000 0.405 177 T N 1.400 116.092 114.554 0.230 0.000 2.902 177 T HA 0.185 4.535 4.350 -0.000 0.000 0.280 177 T C 0.906 175.551 174.700 -0.091 0.000 0.992 177 T CA -0.343 61.799 62.100 0.069 0.000 1.015 177 T CB 1.555 70.539 68.868 0.194 0.000 1.044 177 T HN 0.340 nan 8.240 nan 0.000 0.520 178 D N 0.844 121.188 120.400 -0.093 0.000 2.158 178 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 178 D C 2.055 178.340 176.300 -0.025 0.000 0.995 178 D CA 1.424 55.362 54.000 -0.104 0.000 0.846 178 D CB -0.236 40.528 40.800 -0.060 0.000 0.941 178 D HN 0.619 nan 8.370 nan 0.000 0.456 179 Q N 0.446 120.289 119.800 0.072 0.000 2.084 179 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 179 Q C 2.255 178.299 176.000 0.073 0.000 0.978 179 Q CA 1.104 56.971 55.803 0.106 0.000 0.844 179 Q CB -0.185 28.690 28.738 0.227 0.000 0.898 179 Q HN 0.418 nan 8.270 nan 0.000 0.426 180 Q N 0.363 120.240 119.800 0.128 0.000 2.061 180 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 180 Q C 1.983 178.062 176.000 0.132 0.000 0.984 180 Q CA 1.419 57.309 55.803 0.144 0.000 0.846 180 Q CB -0.112 28.830 28.738 0.339 0.000 0.902 180 Q HN 0.276 nan 8.270 nan 0.000 0.421 181 K N 0.448 120.860 120.400 0.020 0.000 2.032 181 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 181 K C 2.090 178.690 176.600 -0.001 0.000 1.048 181 K CA 1.283 57.543 56.287 -0.044 0.000 0.927 181 K CB -0.274 32.039 32.500 -0.311 0.000 0.712 181 K HN 0.165 nan 8.250 nan 0.000 0.441 182 A N 1.444 124.257 122.820 -0.012 0.000 2.024 182 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 182 A C 1.534 179.128 177.584 0.017 0.000 1.164 182 A CA 1.434 53.471 52.037 0.000 0.000 0.643 182 A CB -0.084 18.915 19.000 -0.002 0.000 0.806 182 A HN 0.074 nan 8.150 nan 0.000 0.451 183 K N -0.901 119.517 120.400 0.030 0.000 2.410 183 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 183 K C 0.070 176.701 176.600 0.050 0.000 1.023 183 K CA 0.235 56.540 56.287 0.030 0.000 1.149 183 K CB 0.327 32.835 32.500 0.013 0.000 0.859 183 K HN 0.237 nan 8.250 nan 0.000 0.514 184 K N 0.244 120.688 120.400 0.073 0.000 3.192 184 K HA -0.148 4.172 4.320 -0.000 0.000 0.278 184 K C 0.031 176.704 176.600 0.121 0.000 1.164 184 K CA 0.614 56.958 56.287 0.095 0.000 0.816 184 K CB -2.499 30.038 32.500 0.061 0.000 1.256 184 K HN 0.351 nan 8.250 nan 0.000 0.497 185 I N 0.547 121.220 120.570 0.172 0.000 2.392 185 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 185 I C 0.726 177.036 176.117 0.321 0.000 0.985 185 I CA -0.425 60.982 61.300 0.178 0.000 1.221 185 I CB 2.136 40.222 38.000 0.143 0.000 1.366 185 I HN 0.020 nan 8.210 nan 0.000 0.467 186 T N 4.618 119.225 114.554 0.088 0.000 2.758 186 T HA 0.366 4.716 4.350 -0.000 0.000 0.285 186 T C -0.668 173.736 174.700 -0.493 0.000 0.981 186 T CA -0.375 61.581 62.100 -0.240 0.000 0.965 186 T CB 0.956 69.704 68.868 -0.200 0.000 0.927 186 T HN 0.503 nan 8.240 nan 0.000 0.448 187 D N 1.002 120.745 120.400 -1.095 0.000 2.664 187 D HA 0.696 5.336 4.640 -0.000 0.000 0.292 187 D C -1.138 174.769 176.300 -0.654 0.000 1.214 187 D CA -0.361 53.288 54.000 -0.584 0.000 0.932 187 D CB 2.271 42.982 40.800 -0.149 0.000 1.420 187 D HN 0.562 nan 8.370 nan 0.000 0.471 188 S N -0.902 114.667 115.700 -0.218 0.000 2.547 188 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 188 S C -2.537 172.094 174.600 0.052 0.000 1.150 188 S CA -0.945 57.218 58.200 -0.062 0.000 0.850 188 S CB 2.153 65.296 63.200 -0.096 0.000 1.118 188 S HN 0.194 nan 8.310 nan 0.000 0.461 189 P HA -0.041 nan 4.420 nan 0.000 0.216 189 P C 0.916 178.288 177.300 0.120 0.000 1.150 189 P CA 1.332 64.504 63.100 0.119 0.000 0.837 189 P CB 0.018 31.784 31.700 0.109 0.000 0.786 190 E N -0.631 119.613 120.200 0.074 0.000 2.077 190 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 190 E C 1.869 178.547 176.600 0.130 0.000 0.989 190 E CA 0.762 57.209 56.400 0.078 0.000 0.800 190 E CB -1.281 28.428 29.700 0.014 0.000 0.746 190 E HN 0.112 nan 8.360 nan 0.000 0.452 191 L N 0.245 121.508 121.223 0.068 0.000 2.046 191 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 191 L C 2.220 179.138 176.870 0.080 0.000 1.077 191 L CA 1.748 56.619 54.840 0.051 0.000 0.747 191 L CB -0.454 41.599 42.059 -0.010 0.000 0.896 191 L HN 0.232 nan 8.230 nan 0.000 0.432 192 M N -1.913 117.746 119.600 0.097 0.000 2.080 192 M HA -0.290 4.190 4.480 -0.000 0.000 0.260 192 M C 2.268 178.642 176.300 0.124 0.000 1.068 192 M CA 2.209 57.574 55.300 0.107 0.000 1.109 192 M CB -0.369 32.307 32.600 0.127 0.000 1.342 192 M HN 0.335 nan 8.290 nan 0.000 0.405 193 F N 1.092 121.061 119.950 0.032 0.000 2.065 193 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 193 F C 2.533 178.344 175.800 0.017 0.000 1.112 193 F CA 2.483 60.500 58.000 0.028 0.000 1.212 193 F CB -0.913 38.101 39.000 0.025 0.000 0.975 193 F HN 0.266 nan 8.300 nan 0.000 0.476 194 E N 0.180 120.494 120.200 0.190 0.000 2.077 194 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 194 E C 1.964 178.546 176.600 -0.030 0.000 0.989 194 E CA 1.808 58.256 56.400 0.080 0.000 0.800 194 E CB -0.855 28.931 29.700 0.143 0.000 0.746 194 E HN 0.627 nan 8.360 nan 0.000 0.452 195 D N -0.234 120.161 120.400 -0.008 0.000 2.123 195 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 195 D C 2.126 178.388 176.300 -0.063 0.000 0.992 195 D CA 2.084 56.069 54.000 -0.026 0.000 0.833 195 D CB -0.824 39.975 40.800 -0.002 0.000 0.954 195 D HN 0.407 nan 8.370 nan 0.000 0.455 196 T N 0.976 115.474 114.554 -0.093 0.000 2.737 196 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 196 T C 1.975 176.564 174.700 -0.184 0.000 1.038 196 T CA 0.780 62.811 62.100 -0.115 0.000 1.144 196 T CB -0.036 68.770 68.868 -0.104 0.000 0.866 196 T HN 0.036 nan 8.240 nan 0.000 0.434 197 M N 1.290 120.699 119.600 -0.317 0.000 2.080 197 M HA -0.068 4.412 4.480 -0.000 0.000 0.260 197 M C 2.251 178.451 176.300 -0.167 0.000 1.068 197 M CA 1.599 56.715 55.300 -0.307 0.000 1.109 197 M CB -1.026 31.318 32.600 -0.427 0.000 1.342 197 M HN 0.209 nan 8.290 nan 0.000 0.405 198 K N -0.247 120.080 120.400 -0.122 0.000 2.057 198 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 198 K C 2.007 178.564 176.600 -0.072 0.000 1.049 198 K CA 1.596 57.837 56.287 -0.076 0.000 0.931 198 K CB -0.393 32.078 32.500 -0.049 0.000 0.714 198 K HN 0.368 nan 8.250 nan 0.000 0.440 199 G N -0.065 108.690 108.800 -0.075 0.000 2.422 199 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 199 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 199 G C 1.307 176.158 174.900 -0.081 0.000 1.146 199 G CA 0.775 45.835 45.100 -0.067 0.000 0.769 199 G HN 0.464 nan 8.290 nan 0.000 0.547 200 G N -0.812 107.928 108.800 -0.101 0.000 3.233 200 G HA2 0.330 4.290 3.960 -0.000 0.000 0.227 200 G HA3 0.330 4.290 3.960 -0.000 0.000 0.227 200 G C 0.516 175.320 174.900 -0.159 0.000 1.175 200 G CA 0.274 45.295 45.100 -0.132 0.000 0.781 200 G HN 0.497 nan 8.290 nan 0.000 0.542 201 Q N -0.137 119.592 119.800 -0.118 0.000 2.487 201 Q HA -0.210 4.130 4.340 -0.000 0.000 0.279 201 Q C 0.431 176.376 176.000 -0.092 0.000 1.228 201 Q CA 0.411 56.156 55.803 -0.097 0.000 0.873 201 Q CB -1.727 26.950 28.738 -0.100 0.000 1.260 201 Q HN 0.581 nan 8.270 nan 0.000 0.471 202 N N -1.248 117.393 118.700 -0.097 0.000 2.681 202 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 202 N C 0.413 175.874 175.510 -0.082 0.000 1.133 202 N CA 1.383 54.382 53.050 -0.085 0.000 0.732 202 N CB -0.535 37.923 38.487 -0.049 0.000 1.107 202 N HN 0.426 nan 8.380 nan 0.000 0.559 203 I N 0.441 120.939 120.570 -0.120 0.000 2.716 203 I HA -0.029 4.141 4.170 -0.000 0.000 0.259 203 I C 1.111 177.169 176.117 -0.098 0.000 1.172 203 I CA 0.473 61.701 61.300 -0.120 0.000 1.478 203 I CB -0.602 37.248 38.000 -0.250 0.000 1.104 203 I HN 0.161 nan 8.210 nan 0.000 0.439 204 N N 2.671 121.300 118.700 -0.118 0.000 2.395 204 N HA -0.097 4.642 4.740 -0.000 0.000 0.246 204 N C 0.127 175.596 175.510 -0.067 0.000 1.246 204 N CA 0.119 53.104 53.050 -0.108 0.000 0.879 204 N CB 0.638 39.037 38.487 -0.147 0.000 1.098 204 N HN 0.091 nan 8.380 nan 0.000 0.444 205 D N 1.771 122.142 120.400 -0.049 0.000 2.346 205 D HA 0.082 4.722 4.640 -0.000 0.000 0.260 205 D C -1.619 174.694 176.300 0.022 0.000 1.252 205 D CA -2.029 51.966 54.000 -0.008 0.000 0.895 205 D CB 1.021 41.816 40.800 -0.007 0.000 1.097 205 D HN 0.273 nan 8.370 nan 0.000 0.489 206 P HA -0.103 nan 4.420 nan 0.000 0.218 206 P C 0.910 178.357 177.300 0.245 0.000 1.148 206 P CA 1.199 64.412 63.100 0.189 0.000 0.822 206 P CB 0.183 32.015 31.700 0.221 0.000 0.784 207 A N -0.878 122.027 122.820 0.142 0.000 1.929 207 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 207 A C 1.993 179.657 177.584 0.134 0.000 1.176 207 A CA 1.244 53.353 52.037 0.119 0.000 0.628 207 A CB -1.415 17.631 19.000 0.077 0.000 0.816 207 A HN 0.053 nan 8.150 nan 0.000 0.444 208 L N -0.387 120.915 121.223 0.131 0.000 2.109 208 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 208 L C 2.564 179.560 176.870 0.209 0.000 1.086 208 L CA 1.257 56.215 54.840 0.195 0.000 0.760 208 L CB -0.987 41.110 42.059 0.064 0.000 0.910 208 L HN 0.213 nan 8.230 nan 0.000 0.437 209 V N -0.451 119.545 119.914 0.136 0.000 2.427 209 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 209 V C 2.577 178.866 176.094 0.324 0.000 1.051 209 V CA 1.553 63.928 62.300 0.124 0.000 1.048 209 V CB -0.607 31.139 31.823 -0.129 0.000 0.666 209 V HN 0.457 nan 8.190 nan 0.000 0.456 210 K N 0.101 120.751 120.400 0.416 0.000 2.057 210 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 210 K C 2.111 178.773 176.600 0.103 0.000 1.049 210 K CA 1.572 58.017 56.287 0.263 0.000 0.931 210 K CB -0.193 32.359 32.500 0.086 0.000 0.714 210 K HN 0.328 nan 8.250 nan 0.000 0.440 211 V N 1.792 121.706 119.914 0.001 0.000 2.255 211 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 211 V C 2.348 178.287 176.094 -0.260 0.000 1.051 211 V CA 1.804 63.915 62.300 -0.316 0.000 1.018 211 V CB -0.498 30.983 31.823 -0.570 0.000 0.641 211 V HN 0.371 nan 8.190 nan 0.000 0.445 212 L N 0.959 122.173 121.223 -0.016 0.000 1.990 212 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 212 L C 2.736 179.675 176.870 0.114 0.000 1.072 212 L CA 2.823 57.723 54.840 0.100 0.000 0.755 212 L CB -0.702 41.479 42.059 0.203 0.000 0.889 212 L HN 0.554 nan 8.230 nan 0.000 0.432 213 S N -1.644 114.151 115.700 0.160 0.000 2.357 213 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 213 S C 2.098 176.787 174.600 0.149 0.000 1.031 213 S CA 1.081 59.386 58.200 0.174 0.000 0.982 213 S CB -1.162 62.189 63.200 0.251 0.000 0.853 213 S HN 0.658 nan 8.310 nan 0.000 0.458 214 S N 1.266 117.054 115.700 0.146 0.000 2.423 214 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 214 S C 1.620 176.333 174.600 0.190 0.000 1.014 214 S CA 0.824 59.114 58.200 0.150 0.000 0.965 214 S CB -1.049 62.234 63.200 0.139 0.000 0.785 214 S HN 0.792 nan 8.310 nan 0.000 0.495 215 H N 1.083 120.135 119.070 -0.030 0.000 2.553 215 H HA 0.173 4.729 4.556 -0.000 0.000 0.265 215 H C 2.445 177.756 175.328 -0.029 0.000 0.964 215 H CA 0.510 56.520 56.048 -0.064 0.000 1.156 215 H CB 0.245 29.921 29.762 -0.144 0.000 1.411 215 H HN 0.695 nan 8.280 nan 0.000 0.558 216 S N 1.322 117.099 115.700 0.128 0.000 2.368 216 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 216 S C 2.037 176.666 174.600 0.049 0.000 1.030 216 S CA 1.241 59.495 58.200 0.091 0.000 0.999 216 S CB -0.094 63.167 63.200 0.101 0.000 0.844 216 S HN 0.352 nan 8.310 nan 0.000 0.459 217 K N 1.216 121.646 120.400 0.051 0.000 2.009 217 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 217 K C 1.656 178.267 176.600 0.019 0.000 1.049 217 K CA 1.946 58.249 56.287 0.027 0.000 0.929 217 K CB -0.501 32.029 32.500 0.051 0.000 0.714 217 K HN 0.274 nan 8.250 nan 0.000 0.440 218 D N 0.249 120.654 120.400 0.009 0.000 2.190 218 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 218 D C 1.966 178.301 176.300 0.058 0.000 0.992 218 D CA 1.097 55.097 54.000 -0.000 0.000 0.854 218 D CB -0.151 40.598 40.800 -0.086 0.000 0.936 218 D HN 0.175 nan 8.370 nan 0.000 0.462 219 S N -0.391 115.349 115.700 0.067 0.000 2.387 219 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 219 S C 2.260 176.969 174.600 0.181 0.000 1.026 219 S CA 0.263 58.554 58.200 0.152 0.000 0.972 219 S CB 0.022 63.296 63.200 0.122 0.000 0.814 219 S HN 0.084 nan 8.310 nan 0.000 0.477 220 V N 2.302 122.259 119.914 0.071 0.000 2.407 220 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 220 V C 1.988 178.121 176.094 0.064 0.000 1.055 220 V CA 1.716 64.027 62.300 0.017 0.000 1.049 220 V CB -0.618 31.113 31.823 -0.153 0.000 0.662 220 V HN 0.375 nan 8.190 nan 0.000 0.455 221 D N -1.378 119.070 120.400 0.080 0.000 2.117 221 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 221 D C 1.697 178.088 176.300 0.152 0.000 0.987 221 D CA 1.199 55.253 54.000 0.090 0.000 0.829 221 D CB -0.238 40.605 40.800 0.073 0.000 0.961 221 D HN 0.621 nan 8.370 nan 0.000 0.460 222 W N 1.010 122.303 121.300 -0.012 0.000 2.379 222 W HA -0.107 4.552 4.660 -0.000 0.000 0.307 222 W C 2.061 178.579 176.519 -0.002 0.000 1.200 222 W CA 1.053 58.394 57.345 -0.007 0.000 1.297 222 W CB -0.260 29.198 29.460 -0.003 0.000 1.140 222 W HN -0.169 nan 8.180 nan 0.000 0.507 223 M N -0.167 119.479 119.600 0.078 0.000 2.117 223 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 223 M C 1.859 178.108 176.300 -0.086 0.000 1.065 223 M CA 1.987 57.232 55.300 -0.092 0.000 1.114 223 M CB -1.891 30.722 32.600 0.022 0.000 1.361 223 M HN -0.073 nan 8.290 nan 0.000 0.408 224 T N 1.181 115.731 114.554 -0.007 0.000 2.708 224 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 224 T C 1.874 176.557 174.700 -0.028 0.000 1.037 224 T CA 1.645 63.748 62.100 0.004 0.000 1.146 224 T CB -0.314 68.573 68.868 0.032 0.000 0.865 224 T HN 0.487 nan 8.240 nan 0.000 0.435 225 A N 1.173 123.973 122.820 -0.035 0.000 1.978 225 A HA -0.028 4.291 4.320 -0.000 0.000 0.220 225 A C 2.200 179.720 177.584 -0.108 0.000 1.170 225 A CA 1.392 53.399 52.037 -0.049 0.000 0.636 225 A CB -0.643 18.349 19.000 -0.012 0.000 0.810 225 A HN 0.476 nan 8.150 nan 0.000 0.448 226 M N -1.839 117.645 119.600 -0.194 0.000 2.595 226 M HA 0.131 4.611 4.480 -0.000 0.000 0.248 226 M C 1.313 177.514 176.300 -0.166 0.000 1.119 226 M CA 0.922 56.079 55.300 -0.238 0.000 1.079 226 M CB 0.318 32.670 32.600 -0.413 0.000 1.472 226 M HN 0.656 nan 8.290 nan 0.000 0.501 227 G N 0.097 108.832 108.800 -0.109 0.000 2.205 227 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.180 227 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.180 227 G C 0.068 174.963 174.900 -0.010 0.000 1.004 227 G CA -0.179 44.887 45.100 -0.057 0.000 0.670 227 G HN 0.595 nan 8.290 nan 0.000 0.496 228 A N 0.320 123.129 122.820 -0.018 0.000 2.388 228 A HA 0.548 4.868 4.320 -0.000 0.000 0.257 228 A C 0.079 177.806 177.584 0.239 0.000 1.095 228 A CA 0.492 52.603 52.037 0.123 0.000 0.791 228 A CB 0.568 19.587 19.000 0.032 0.000 1.029 228 A HN 0.390 nan 8.150 nan 0.000 0.489 229 D N 2.008 122.652 120.400 0.408 0.000 2.380 229 D HA 0.398 5.038 4.640 -0.000 0.000 0.230 229 D C -0.335 176.016 176.300 0.086 0.000 1.154 229 D CA 0.047 54.108 54.000 0.102 0.000 0.859 229 D CB 0.291 41.041 40.800 -0.083 0.000 1.045 229 D HN 0.340 nan 8.370 nan 0.000 0.495 230 L N 3.587 124.875 121.223 0.108 0.000 3.255 230 L HA 0.153 4.493 4.340 -0.000 0.000 0.293 230 L C 1.679 178.646 176.870 0.162 0.000 1.302 230 L CA -0.125 54.804 54.840 0.149 0.000 0.977 230 L CB 0.570 42.734 42.059 0.174 0.000 1.390 230 L HN 0.416 nan 8.230 nan 0.000 0.588 231 T N -5.466 109.136 114.554 0.080 0.000 3.054 231 T HA -0.012 4.338 4.350 -0.000 0.000 0.259 231 T C 0.601 175.309 174.700 0.014 0.000 1.092 231 T CA -0.020 62.114 62.100 0.056 0.000 1.121 231 T CB 0.057 68.942 68.868 0.028 0.000 0.912 231 T HN 0.159 nan 8.240 nan 0.000 0.489 232 D N 1.332 121.732 120.400 -0.000 0.000 2.312 232 D HA 0.380 5.020 4.640 -0.000 0.000 0.252 232 D C -0.923 175.339 176.300 -0.065 0.000 1.150 232 D CA -0.355 53.629 54.000 -0.028 0.000 0.870 232 D CB 1.157 41.943 40.800 -0.025 0.000 1.153 232 D HN 0.065 nan 8.370 nan 0.000 0.457 233 V N 4.050 123.901 119.914 -0.105 0.000 2.349 233 V HA 0.673 4.793 4.120 -0.000 0.000 0.284 233 V C 0.940 176.974 176.094 -0.100 0.000 1.014 233 V CA -0.755 61.429 62.300 -0.193 0.000 0.826 233 V CB 1.156 32.788 31.823 -0.317 0.000 1.009 233 V HN 0.629 nan 8.190 nan 0.000 0.431 234 G N 3.266 112.027 108.800 -0.066 0.000 2.552 234 G HA2 0.684 4.644 3.960 -0.000 0.000 0.318 234 G HA3 0.684 4.644 3.960 -0.000 0.000 0.318 234 G C -0.792 174.096 174.900 -0.019 0.000 1.240 234 G CA -0.816 44.265 45.100 -0.032 0.000 1.002 234 G HN 0.577 nan 8.290 nan 0.000 0.493 235 M N 0.738 120.332 119.600 -0.010 0.000 2.300 235 M HA 0.676 5.156 4.480 -0.000 0.000 0.348 235 M C -0.608 175.690 176.300 -0.004 0.000 1.151 235 M CA -0.436 54.862 55.300 -0.004 0.000 1.046 235 M CB 1.306 33.905 32.600 -0.002 0.000 1.647 235 M HN 0.328 nan 8.290 nan 0.000 0.451 236 M N 2.778 122.377 119.600 -0.002 0.000 2.619 236 M HA 0.525 5.005 4.480 -0.000 0.000 0.297 236 M C 0.275 176.564 176.300 -0.019 0.000 1.229 236 M CA -0.822 54.471 55.300 -0.012 0.000 0.860 236 M CB 1.571 34.168 32.600 -0.005 0.000 1.741 236 M HN 0.883 nan 8.290 nan 0.000 0.462 237 G N -0.108 108.671 108.800 -0.036 0.000 2.414 237 G HA2 0.362 4.321 3.960 -0.000 0.000 0.236 237 G HA3 0.362 4.321 3.960 -0.000 0.000 0.236 237 G C 0.907 175.787 174.900 -0.034 0.000 1.293 237 G CA 0.631 45.708 45.100 -0.039 0.000 0.869 237 G HN 1.178 nan 8.290 nan 0.000 0.556 238 G N -0.016 108.768 108.800 -0.026 0.000 2.176 238 G HA2 0.150 4.110 3.960 -0.000 0.000 0.253 238 G HA3 0.150 4.110 3.960 -0.000 0.000 0.253 238 G C 0.580 175.471 174.900 -0.014 0.000 0.979 238 G CA 0.689 45.775 45.100 -0.024 0.000 0.641 238 G HN 1.988 nan 8.290 nan 0.000 0.530 239 A N 0.115 122.931 122.820 -0.007 0.000 2.301 239 A HA 0.829 5.149 4.320 -0.000 0.000 0.312 239 A C 1.290 178.874 177.584 0.000 0.000 1.182 239 A CA 0.959 52.998 52.037 0.003 0.000 0.826 239 A CB 1.170 20.178 19.000 0.014 0.000 1.134 239 A HN 0.706 nan 8.150 nan 0.000 0.501 240 S N -0.120 115.580 115.700 -0.000 0.000 2.428 240 S HA 0.104 4.574 4.470 -0.000 0.000 0.230 240 S C 0.839 175.433 174.600 -0.009 0.000 1.014 240 S CA 1.224 59.420 58.200 -0.007 0.000 0.957 240 S CB -0.510 62.683 63.200 -0.011 0.000 0.784 240 S HN 1.301 nan 8.310 nan 0.000 0.499 241 V N -1.180 118.731 119.914 -0.005 0.000 3.181 241 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 241 V C -1.417 174.682 176.094 0.008 0.000 1.214 241 V CA -1.681 60.616 62.300 -0.005 0.000 1.053 241 V CB 1.109 32.921 31.823 -0.020 0.000 1.069 241 V HN -0.129 nan 8.190 nan 0.000 0.441 242 N N 2.343 121.046 118.700 0.005 0.000 2.417 242 N HA 0.286 5.026 4.740 -0.000 0.000 0.272 242 N C 0.695 176.207 175.510 0.004 0.000 1.304 242 N CA 0.528 53.577 53.050 -0.002 0.000 0.906 242 N CB 0.061 38.539 38.487 -0.016 0.000 1.135 242 N HN 0.844 nan 8.380 nan 0.000 0.483 243 R N 0.614 121.127 120.500 0.021 0.000 2.549 243 R HA 0.400 4.739 4.340 -0.000 0.000 0.399 243 R C -0.528 175.859 176.300 0.145 0.000 0.964 243 R CA -0.477 55.672 56.100 0.081 0.000 1.173 243 R CB 0.196 30.595 30.300 0.166 0.000 1.535 243 R HN 0.275 nan 8.270 nan 0.000 0.551 244 A N 2.299 125.152 122.820 0.055 0.000 2.506 244 A HA 0.299 4.619 4.320 -0.000 0.000 0.320 244 A C -0.754 176.874 177.584 0.074 0.000 1.424 244 A CA -0.499 51.603 52.037 0.109 0.000 1.044 244 A CB -0.288 18.750 19.000 0.063 0.000 1.140 244 A HN 0.384 nan 8.150 nan 0.000 0.538 245 H N 2.946 122.055 119.070 0.065 0.000 2.610 245 H HA 0.522 5.078 4.556 -0.000 0.000 0.336 245 H C 0.412 175.774 175.328 0.058 0.000 1.087 245 H CA -0.001 56.085 56.048 0.062 0.000 1.405 245 H CB 1.027 30.834 29.762 0.075 0.000 1.460 245 H HN 0.851 nan 8.280 nan 0.000 0.538 246 R N 1.671 122.251 120.500 0.134 0.000 2.747 246 R HA 0.380 4.720 4.340 -0.000 0.000 0.272 246 R C -3.637 172.676 176.300 0.022 0.000 1.032 246 R CA -2.185 53.964 56.100 0.082 0.000 0.896 246 R CB 0.476 30.808 30.300 0.053 0.000 1.253 246 R HN 0.252 nan 8.270 nan 0.000 0.461 247 P HA 0.056 nan 4.420 nan 0.000 0.269 247 P C -0.482 176.766 177.300 -0.086 0.000 1.209 247 P CA 0.170 63.186 63.100 -0.140 0.000 0.776 247 P CB 0.331 31.841 31.700 -0.317 0.000 0.876 248 T N 2.585 117.092 114.554 -0.078 0.000 2.657 248 T HA 0.120 4.470 4.350 -0.000 0.000 0.245 248 T C 1.439 176.108 174.700 -0.052 0.000 1.021 248 T CA 2.126 64.194 62.100 -0.053 0.000 1.155 248 T CB -0.962 67.875 68.868 -0.051 0.000 1.022 248 T HN 0.886 nan 8.240 nan 0.000 0.477 249 G N 2.615 111.392 108.800 -0.038 0.000 2.176 249 G HA2 0.019 3.979 3.960 -0.000 0.000 0.253 249 G HA3 0.019 3.979 3.960 -0.000 0.000 0.253 249 G C 0.880 175.756 174.900 -0.040 0.000 0.979 249 G CA 0.281 45.360 45.100 -0.036 0.000 0.641 249 G HN 2.094 nan 8.290 nan 0.000 0.530 250 G N -0.786 107.990 108.800 -0.040 0.000 2.212 250 G HA2 0.243 4.203 3.960 -0.000 0.000 0.255 250 G HA3 0.243 4.203 3.960 -0.000 0.000 0.255 250 G C 0.775 175.648 174.900 -0.046 0.000 1.062 250 G CA 0.995 46.072 45.100 -0.038 0.000 0.815 250 G HN 2.266 nan 8.290 nan 0.000 0.497 251 A N -0.259 122.529 122.820 -0.053 0.000 2.327 251 A HA 0.770 5.090 4.320 -0.000 0.000 0.255 251 A C 1.411 178.977 177.584 -0.031 0.000 1.099 251 A CA 0.601 52.605 52.037 -0.055 0.000 0.801 251 A CB 0.244 19.204 19.000 -0.066 0.000 1.062 251 A HN 1.936 nan 8.150 nan 0.000 0.496 252 G N -0.897 107.890 108.800 -0.021 0.000 2.305 252 G HA2 0.311 4.271 3.960 -0.000 0.000 0.243 252 G HA3 0.311 4.271 3.960 -0.000 0.000 0.243 252 G C 0.777 175.711 174.900 0.057 0.000 1.288 252 G CA 0.288 45.398 45.100 0.016 0.000 0.901 252 G HN 1.134 nan 8.290 nan 0.000 0.516 253 V N 3.272 123.233 119.914 0.078 0.000 2.548 253 V HA 0.012 4.132 4.120 -0.000 0.000 0.249 253 V C 2.464 178.643 176.094 0.141 0.000 1.055 253 V CA 2.724 65.097 62.300 0.121 0.000 1.065 253 V CB -0.563 31.332 31.823 0.119 0.000 0.681 253 V HN 0.794 nan 8.190 nan 0.000 0.462 254 G N -0.600 108.268 108.800 0.114 0.000 2.424 254 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 254 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 254 G C 1.770 176.729 174.900 0.098 0.000 1.202 254 G CA 0.856 46.018 45.100 0.104 0.000 0.793 254 G HN 0.658 nan 8.290 nan 0.000 0.534 255 A N -0.118 122.771 122.820 0.116 0.000 1.933 255 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 255 A C 2.107 179.749 177.584 0.096 0.000 1.175 255 A CA 1.923 54.028 52.037 0.114 0.000 0.628 255 A CB -0.845 18.253 19.000 0.162 0.000 0.814 255 A HN 0.575 nan 8.150 nan 0.000 0.444 256 H N -0.405 118.683 119.070 0.029 0.000 2.276 256 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 256 H C 2.091 177.416 175.328 -0.005 0.000 1.073 256 H CA 2.065 58.120 56.048 0.012 0.000 1.311 256 H CB -0.069 29.703 29.762 0.017 0.000 1.379 256 H HN 0.214 nan 8.280 nan 0.000 0.494 257 V N 0.844 120.722 119.914 -0.061 0.000 2.332 257 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 257 V C 2.883 178.888 176.094 -0.147 0.000 1.055 257 V CA 1.500 63.726 62.300 -0.123 0.000 1.038 257 V CB -0.439 31.398 31.823 0.024 0.000 0.651 257 V HN 0.278 nan 8.190 nan 0.000 0.450 258 V N -0.576 119.283 119.914 -0.091 0.000 2.427 258 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 258 V C 2.386 178.338 176.094 -0.236 0.000 1.051 258 V CA 2.065 64.283 62.300 -0.137 0.000 1.048 258 V CB -0.598 31.196 31.823 -0.048 0.000 0.666 258 V HN 0.565 nan 8.190 nan 0.000 0.456 259 Q N 0.316 120.012 119.800 -0.172 0.000 2.050 259 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 259 Q C 2.090 177.994 176.000 -0.159 0.000 0.980 259 Q CA 2.248 57.969 55.803 -0.136 0.000 0.840 259 Q CB -0.572 28.116 28.738 -0.082 0.000 0.898 259 Q HN 0.435 nan 8.270 nan 0.000 0.424 260 V N 0.491 120.244 119.914 -0.268 0.000 2.255 260 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 260 V C 2.354 178.284 176.094 -0.275 0.000 1.051 260 V CA 1.981 64.114 62.300 -0.277 0.000 1.018 260 V CB -0.681 30.923 31.823 -0.365 0.000 0.641 260 V HN 0.387 nan 8.190 nan 0.000 0.445 261 L N -1.434 119.598 121.223 -0.318 0.000 2.012 261 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 261 L C 2.485 179.046 176.870 -0.514 0.000 1.073 261 L CA 2.240 56.859 54.840 -0.368 0.000 0.748 261 L CB -0.808 41.060 42.059 -0.317 0.000 0.891 261 L HN 0.399 nan 8.230 nan 0.000 0.431 262 Y N 1.378 121.168 120.300 -0.849 0.000 2.069 262 Y HA -0.371 4.179 4.550 -0.000 0.000 0.278 262 Y C 2.378 178.117 175.900 -0.268 0.000 1.175 262 Y CA 2.115 59.821 58.100 -0.658 0.000 1.134 262 Y CB -0.370 37.804 38.460 -0.477 0.000 0.965 262 Y HN 0.250 nan 8.280 nan 0.000 0.498 263 D N -0.272 120.004 120.400 -0.206 0.000 2.149 263 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 263 D C 1.799 177.961 176.300 -0.229 0.000 0.990 263 D CA 1.394 55.270 54.000 -0.208 0.000 0.839 263 D CB -0.469 40.273 40.800 -0.097 0.000 0.948 263 D HN 0.521 nan 8.370 nan 0.000 0.460 264 N N 0.244 118.814 118.700 -0.217 0.000 2.331 264 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 264 N C 1.692 177.124 175.510 -0.129 0.000 1.019 264 N CA 0.759 53.705 53.050 -0.174 0.000 0.881 264 N CB 0.216 38.579 38.487 -0.206 0.000 0.972 264 N HN 0.087 nan 8.380 nan 0.000 0.435 265 A N 0.855 123.597 122.820 -0.129 0.000 1.872 265 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 265 A C 2.480 180.001 177.584 -0.106 0.000 1.187 265 A CA 0.910 52.928 52.037 -0.031 0.000 0.614 265 A CB -0.681 18.415 19.000 0.159 0.000 0.826 265 A HN 0.059 nan 8.150 nan 0.000 0.442 266 V N 0.556 120.314 119.914 -0.261 0.000 2.295 266 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 266 V C 2.552 178.564 176.094 -0.137 0.000 1.049 266 V CA 2.410 64.560 62.300 -0.250 0.000 1.024 266 V CB -0.689 30.876 31.823 -0.429 0.000 0.648 266 V HN 0.701 nan 8.190 nan 0.000 0.447 267 K N 0.272 120.595 120.400 -0.129 0.000 2.103 267 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 267 K C 2.071 178.639 176.600 -0.053 0.000 1.048 267 K CA 1.607 57.845 56.287 -0.081 0.000 0.930 267 K CB -0.091 32.359 32.500 -0.083 0.000 0.716 267 K HN 0.371 nan 8.250 nan 0.000 0.444 268 R N 0.172 120.644 120.500 -0.046 0.000 2.320 268 R HA 0.085 4.425 4.340 -0.000 0.000 0.211 268 R C -0.040 176.253 176.300 -0.012 0.000 0.931 268 R CA 0.279 56.368 56.100 -0.019 0.000 1.071 268 R CB -0.123 30.177 30.300 -0.001 0.000 1.025 268 R HN 0.314 nan 8.270 nan 0.000 0.495 269 N N 0.564 119.249 118.700 -0.025 0.000 2.735 269 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 269 N C -0.944 174.568 175.510 0.003 0.000 1.083 269 N CA 0.351 53.393 53.050 -0.013 0.000 0.703 269 N CB -0.819 37.666 38.487 -0.004 0.000 1.005 269 N HN 0.247 nan 8.380 nan 0.000 0.550 270 I N 0.140 120.715 120.570 0.008 0.000 2.556 270 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 270 I C 0.810 176.947 176.117 0.033 0.000 1.114 270 I CA -0.164 61.154 61.300 0.029 0.000 1.418 270 I CB 0.405 38.436 38.000 0.051 0.000 1.394 270 I HN 0.171 nan 8.210 nan 0.000 0.552 271 D N 7.378 127.799 120.400 0.036 0.000 2.346 271 D HA 0.095 4.735 4.640 -0.000 0.000 0.267 271 D C -0.852 175.476 176.300 0.046 0.000 1.320 271 D CA -0.070 53.956 54.000 0.044 0.000 0.951 271 D CB 0.354 41.182 40.800 0.047 0.000 1.079 271 D HN 0.200 nan 8.370 nan 0.000 0.509 272 L N 4.658 125.915 121.223 0.058 0.000 2.313 272 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 272 L C -0.791 176.123 176.870 0.073 0.000 1.013 272 L CA -0.476 54.398 54.840 0.057 0.000 0.816 272 L CB 1.205 43.325 42.059 0.103 0.000 1.236 272 L HN 0.204 nan 8.230 nan 0.000 0.419 273 R N 6.166 126.703 120.500 0.060 0.000 2.439 273 R HA 0.583 4.923 4.340 -0.000 0.000 0.310 273 R C -0.846 175.497 176.300 0.072 0.000 0.955 273 R CA -0.920 55.228 56.100 0.081 0.000 0.853 273 R CB 1.607 31.967 30.300 0.099 0.000 1.171 273 R HN 0.518 nan 8.270 nan 0.000 0.449 274 M N 1.653 121.308 119.600 0.092 0.000 2.283 274 M HA 0.186 4.666 4.480 -0.000 0.000 0.314 274 M C 0.647 177.008 176.300 0.101 0.000 1.153 274 M CA -0.363 54.990 55.300 0.088 0.000 1.084 274 M CB 0.234 32.894 32.600 0.100 0.000 1.468 274 M HN 0.604 nan 8.290 nan 0.000 0.474 275 N N -0.022 118.728 118.700 0.083 0.000 2.721 275 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 275 N C -0.956 174.562 175.510 0.013 0.000 1.072 275 N CA 0.713 53.797 53.050 0.056 0.000 0.710 275 N CB -1.469 37.084 38.487 0.110 0.000 0.993 275 N HN 0.664 nan 8.380 nan 0.000 0.547 276 T N 0.694 115.254 114.554 0.009 0.000 2.930 276 T HA 0.287 4.637 4.350 -0.000 0.000 0.313 276 T C 0.179 174.850 174.700 -0.047 0.000 1.019 276 T CA -0.577 61.511 62.100 -0.020 0.000 1.004 276 T CB 2.001 70.884 68.868 0.025 0.000 0.987 276 T HN 0.168 nan 8.240 nan 0.000 0.456 277 R N 2.073 122.525 120.500 -0.081 0.000 2.294 277 R HA 0.597 4.937 4.340 -0.000 0.000 0.319 277 R C 0.504 176.762 176.300 -0.070 0.000 0.984 277 R CA -0.519 55.543 56.100 -0.063 0.000 0.861 277 R CB 0.815 31.076 30.300 -0.065 0.000 1.104 277 R HN 0.750 nan 8.270 nan 0.000 0.451 278 G N 4.707 113.483 108.800 -0.040 0.000 2.343 278 G HA2 0.150 4.110 3.960 -0.000 0.000 0.254 278 G HA3 0.150 4.110 3.960 -0.000 0.000 0.254 278 G C 0.664 175.561 174.900 -0.005 0.000 1.277 278 G CA -0.454 44.632 45.100 -0.024 0.000 0.909 278 G HN 0.566 nan 8.290 nan 0.000 0.502 279 I N 0.946 121.525 120.570 0.014 0.000 3.194 279 I HA 0.235 4.405 4.170 -0.000 0.000 0.271 279 I C 0.899 177.032 176.117 0.027 0.000 1.150 279 I CA 0.904 62.229 61.300 0.043 0.000 1.440 279 I CB -0.168 37.908 38.000 0.127 0.000 1.276 279 I HN 0.505 nan 8.210 nan 0.000 0.457 280 E N 1.149 121.363 120.200 0.023 0.000 2.307 280 E HA 0.314 4.664 4.350 -0.000 0.000 0.280 280 E C -1.459 175.146 176.600 0.008 0.000 0.900 280 E CA -0.209 56.193 56.400 0.004 0.000 0.790 280 E CB 2.671 32.362 29.700 -0.014 0.000 1.261 280 E HN -0.181 nan 8.360 nan 0.000 0.405 281 V N 4.708 124.624 119.914 0.004 0.000 2.572 281 V HA 0.108 4.227 4.120 -0.000 0.000 0.291 281 V C 0.001 176.092 176.094 -0.004 0.000 1.039 281 V CA -0.187 62.121 62.300 0.014 0.000 1.055 281 V CB 0.562 32.391 31.823 0.009 0.000 0.969 281 V HN 0.539 nan 8.190 nan 0.000 0.482 282 L N 6.516 127.743 121.223 0.007 0.000 2.289 282 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 282 L C 0.194 177.060 176.870 -0.007 0.000 1.049 282 L CA -0.210 54.610 54.840 -0.032 0.000 0.804 282 L CB 1.182 43.197 42.059 -0.073 0.000 1.195 282 L HN 0.599 nan 8.230 nan 0.000 0.428 283 K N 1.414 121.798 120.400 -0.027 0.000 2.318 283 K HA 0.420 4.740 4.320 -0.000 0.000 0.249 283 K C -0.809 175.781 176.600 -0.016 0.000 0.942 283 K CA -0.935 55.347 56.287 -0.007 0.000 0.808 283 K CB 2.284 34.776 32.500 -0.013 0.000 1.189 283 K HN 0.627 nan 8.250 nan 0.000 0.428 284 D N -0.320 120.085 120.400 0.009 0.000 2.447 284 D HA -0.051 4.589 4.640 -0.000 0.000 0.265 284 D C 0.451 176.750 176.300 -0.001 0.000 1.250 284 D CA -0.282 53.722 54.000 0.006 0.000 1.046 284 D CB 0.262 41.081 40.800 0.031 0.000 1.095 284 D HN 0.611 nan 8.370 nan 0.000 0.555 285 D N -1.974 118.426 120.400 -0.000 0.000 2.348 285 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 285 D C 1.211 177.511 176.300 0.001 0.000 0.970 285 D CA 0.631 54.629 54.000 -0.005 0.000 0.889 285 D CB -0.119 40.679 40.800 -0.003 0.000 0.912 285 D HN 0.281 nan 8.370 nan 0.000 0.524 286 K N -0.568 119.837 120.400 0.009 0.000 2.373 286 K HA 0.215 4.535 4.320 -0.000 0.000 0.202 286 K C 0.959 177.567 176.600 0.013 0.000 1.025 286 K CA 0.315 56.609 56.287 0.013 0.000 1.115 286 K CB 0.445 32.958 32.500 0.021 0.000 0.858 286 K HN 0.238 nan 8.250 nan 0.000 0.525 287 G N 1.831 110.636 108.800 0.008 0.000 2.148 287 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 287 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 287 G C 0.166 175.073 174.900 0.013 0.000 0.981 287 G CA 0.847 45.949 45.100 0.003 0.000 0.670 287 G HN 0.442 nan 8.290 nan 0.000 0.528 288 T N -2.011 112.565 114.554 0.037 0.000 2.928 288 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 288 T C 0.562 175.304 174.700 0.069 0.000 1.008 288 T CA -0.188 61.950 62.100 0.064 0.000 1.057 288 T CB 2.164 71.108 68.868 0.126 0.000 1.018 288 T HN 0.842 nan 8.240 nan 0.000 0.493 289 V N 4.065 124.023 119.914 0.074 0.000 2.617 289 V HA 0.128 4.247 4.120 -0.000 0.000 0.304 289 V C 1.449 177.620 176.094 0.128 0.000 1.040 289 V CA 0.649 63.000 62.300 0.085 0.000 1.149 289 V CB 0.185 32.055 31.823 0.079 0.000 0.914 289 V HN 1.092 nan 8.190 nan 0.000 0.487 290 K N 3.390 123.860 120.400 0.117 0.000 2.402 290 K HA 0.592 4.911 4.320 -0.000 0.000 0.203 290 K C 0.612 177.351 176.600 0.231 0.000 1.077 290 K CA 0.394 56.775 56.287 0.157 0.000 1.051 290 K CB 1.163 33.735 32.500 0.120 0.000 0.907 290 K HN 0.872 nan 8.250 nan 0.000 0.554 291 G N 1.068 109.990 108.800 0.203 0.000 2.368 291 G HA2 0.250 4.209 3.960 -0.000 0.000 0.269 291 G HA3 0.250 4.209 3.960 -0.000 0.000 0.269 291 G C -2.158 172.864 174.900 0.204 0.000 1.291 291 G CA -0.619 44.642 45.100 0.268 0.000 0.903 291 G HN 0.130 nan 8.290 nan 0.000 0.483 292 I N -0.315 120.406 120.570 0.253 0.000 2.692 292 I HA 0.608 4.778 4.170 -0.000 0.000 0.293 292 I C -1.348 174.886 176.117 0.196 0.000 1.200 292 I CA -1.028 60.367 61.300 0.159 0.000 1.036 292 I CB 1.857 39.916 38.000 0.099 0.000 1.258 292 I HN 0.731 nan 8.210 nan 0.000 0.421 293 L N 8.957 130.254 121.223 0.123 0.000 2.319 293 L HA 0.603 4.943 4.340 -0.000 0.000 0.280 293 L C -0.637 176.259 176.870 0.044 0.000 1.099 293 L CA 0.167 55.080 54.840 0.122 0.000 0.828 293 L CB 1.274 43.375 42.059 0.071 0.000 1.150 293 L HN 0.419 nan 8.230 nan 0.000 0.442 294 V N 2.451 122.321 119.914 -0.073 0.000 3.046 294 V HA 0.662 4.782 4.120 -0.000 0.000 0.316 294 V C -0.759 175.196 176.094 -0.231 0.000 1.104 294 V CA -1.012 61.161 62.300 -0.211 0.000 1.006 294 V CB 1.848 33.423 31.823 -0.412 0.000 1.058 294 V HN 0.844 nan 8.190 nan 0.000 0.440 295 K N 1.868 122.099 120.400 -0.282 0.000 2.507 295 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 295 K C -0.019 176.413 176.600 -0.281 0.000 0.969 295 K CA -0.220 55.799 56.287 -0.446 0.000 0.908 295 K CB 1.119 33.256 32.500 -0.605 0.000 1.127 295 K HN 1.234 nan 8.250 nan 0.000 0.437 296 G N 3.140 111.836 108.800 -0.173 0.000 2.372 296 G HA2 0.109 4.069 3.960 -0.000 0.000 0.283 296 G HA3 0.109 4.069 3.960 -0.000 0.000 0.283 296 G C 0.682 175.502 174.900 -0.132 0.000 1.177 296 G CA -0.601 44.470 45.100 -0.047 0.000 0.842 296 G HN 0.854 nan 8.290 nan 0.000 0.503 297 M N 2.219 121.691 119.600 -0.213 0.000 2.202 297 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 297 M C 1.107 177.102 176.300 -0.509 0.000 1.063 297 M CA 1.712 56.742 55.300 -0.449 0.000 1.097 297 M CB -0.030 32.147 32.600 -0.705 0.000 1.382 297 M HN 0.692 nan 8.290 nan 0.000 0.413 298 Y N -0.895 119.419 120.300 0.024 0.000 2.539 298 Y HA 0.173 4.722 4.550 -0.000 0.000 0.284 298 Y C 1.942 177.864 175.900 0.038 0.000 1.134 298 Y CA 0.294 58.418 58.100 0.039 0.000 1.251 298 Y CB 0.054 38.548 38.460 0.056 0.000 1.260 298 Y HN 0.008 nan 8.280 nan 0.000 0.528 299 K N 0.233 120.737 120.400 0.174 0.000 2.361 299 K HA 0.369 4.689 4.320 -0.000 0.000 0.194 299 K C 0.988 177.658 176.600 0.116 0.000 1.032 299 K CA 0.784 57.147 56.287 0.127 0.000 1.048 299 K CB 0.132 32.684 32.500 0.086 0.000 0.842 299 K HN 0.390 nan 8.250 nan 0.000 0.526 300 G N 0.899 109.738 108.800 0.065 0.000 2.615 300 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.218 300 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.218 300 G C -0.992 173.933 174.900 0.041 0.000 1.339 300 G CA -0.764 44.348 45.100 0.021 0.000 0.884 300 G HN 0.061 nan 8.290 nan 0.000 0.559 301 Y N 0.676 121.044 120.300 0.112 0.000 2.411 301 Y HA 0.560 5.110 4.550 0.000 0.000 0.333 301 Y C 0.946 176.991 175.900 0.242 0.000 1.186 301 Y CA 1.425 59.583 58.100 0.097 0.000 1.381 301 Y CB 0.791 39.293 38.460 0.071 0.000 1.273 301 Y HN 0.888 nan 8.280 nan 0.000 0.546 302 Y N 0.461 120.928 120.300 0.278 0.000 2.713 302 Y HA 0.577 5.127 4.550 -0.000 0.000 0.335 302 Y C -1.868 174.233 175.900 0.335 0.000 1.222 302 Y CA -2.463 55.790 58.100 0.255 0.000 1.061 302 Y CB 0.887 39.408 38.460 0.101 0.000 1.314 302 Y HN 0.613 nan 8.280 nan 0.000 0.453 303 W N 1.169 122.652 121.300 0.305 0.000 2.882 303 W HA 0.844 5.504 4.660 -0.000 0.000 0.345 303 W C -2.371 174.306 176.519 0.264 0.000 1.125 303 W CA -1.623 55.821 57.345 0.166 0.000 1.167 303 W CB 0.999 30.521 29.460 0.103 0.000 1.431 303 W HN 0.552 nan 8.180 nan 0.000 0.543 304 V N 2.791 122.863 119.914 0.264 0.000 2.495 304 V HA 0.270 4.390 4.120 -0.000 0.000 0.298 304 V C 0.063 176.253 176.094 0.158 0.000 1.031 304 V CA -0.999 61.360 62.300 0.098 0.000 0.871 304 V CB 1.450 33.365 31.823 0.153 0.000 0.988 304 V HN 0.531 nan 8.190 nan 0.000 0.432 305 K N 3.567 123.931 120.400 -0.060 0.000 2.258 305 K HA 0.744 5.064 4.320 -0.000 0.000 0.284 305 K C -0.441 176.230 176.600 0.119 0.000 1.051 305 K CA -0.042 56.311 56.287 0.109 0.000 0.923 305 K CB 0.975 33.453 32.500 -0.036 0.000 1.046 305 K HN 0.929 nan 8.250 nan 0.000 0.474 306 A N 3.548 126.473 122.820 0.175 0.000 2.604 306 A HA 0.249 4.569 4.320 -0.000 0.000 0.295 306 A C -0.541 177.146 177.584 0.171 0.000 1.067 306 A CA -0.784 51.341 52.037 0.146 0.000 0.683 306 A CB 1.263 20.344 19.000 0.134 0.000 1.281 306 A HN 0.817 nan 8.150 nan 0.000 0.407 307 D N 0.422 120.928 120.400 0.175 0.000 2.194 307 D HA 0.271 4.911 4.640 -0.000 0.000 0.204 307 D C 0.804 177.304 176.300 0.333 0.000 0.964 307 D CA 2.006 56.155 54.000 0.248 0.000 0.846 307 D CB 0.341 41.277 40.800 0.226 0.000 0.962 307 D HN 0.835 nan 8.370 nan 0.000 0.490 308 A N 0.209 123.181 122.820 0.253 0.000 2.486 308 A HA 0.570 4.889 4.320 -0.000 0.000 0.300 308 A C -1.083 176.601 177.584 0.168 0.000 1.048 308 A CA -0.522 51.655 52.037 0.234 0.000 0.696 308 A CB 2.143 21.285 19.000 0.238 0.000 1.278 308 A HN -0.096 nan 8.150 nan 0.000 0.405 309 V N 3.208 123.226 119.914 0.173 0.000 2.531 309 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 309 V C -0.602 175.591 176.094 0.165 0.000 1.034 309 V CA -0.212 62.167 62.300 0.131 0.000 0.865 309 V CB 1.588 33.469 31.823 0.097 0.000 0.995 309 V HN 0.747 nan 8.190 nan 0.000 0.424 310 I N 5.853 126.494 120.570 0.120 0.000 2.330 310 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 310 I C -0.395 175.773 176.117 0.085 0.000 1.001 310 I CA -0.412 60.965 61.300 0.127 0.000 1.193 310 I CB 1.380 39.421 38.000 0.069 0.000 1.345 310 I HN 0.351 nan 8.210 nan 0.000 0.461 311 L N 6.624 127.898 121.223 0.084 0.000 2.315 311 L HA 0.424 4.764 4.340 -0.000 0.000 0.283 311 L C 0.673 177.576 176.870 0.056 0.000 1.089 311 L CA -0.067 54.805 54.840 0.054 0.000 0.833 311 L CB 0.928 43.011 42.059 0.038 0.000 1.170 311 L HN 0.732 nan 8.230 nan 0.000 0.442 312 A N 1.323 124.169 122.820 0.043 0.000 2.959 312 A HA 0.261 4.581 4.320 -0.000 0.000 0.280 312 A C 0.902 178.508 177.584 0.036 0.000 0.953 312 A CA -0.236 51.830 52.037 0.048 0.000 1.047 312 A CB -0.143 18.889 19.000 0.052 0.000 1.147 312 A HN 0.726 nan 8.150 nan 0.000 0.489 313 T N -3.156 111.417 114.554 0.032 0.000 3.107 313 T HA 0.463 4.813 4.350 -0.000 0.000 0.249 313 T C 1.199 175.917 174.700 0.032 0.000 1.096 313 T CA 0.826 62.943 62.100 0.028 0.000 1.012 313 T CB -0.178 68.705 68.868 0.026 0.000 0.977 313 T HN 2.004 nan 8.240 nan 0.000 0.527 314 G N 0.264 109.082 108.800 0.029 0.000 2.693 314 G HA2 0.208 4.168 3.960 -0.000 0.000 0.226 314 G HA3 0.208 4.168 3.960 -0.000 0.000 0.226 314 G C 0.116 175.017 174.900 0.002 0.000 1.354 314 G CA -0.541 44.565 45.100 0.010 0.000 0.873 314 G HN 0.912 nan 8.290 nan 0.000 0.562 315 G N -1.785 106.982 108.800 -0.056 0.000 2.583 315 G HA2 0.751 4.711 3.960 -0.000 0.000 0.280 315 G HA3 0.751 4.711 3.960 -0.000 0.000 0.280 315 G C 0.300 175.231 174.900 0.052 0.000 1.376 315 G CA 0.284 45.340 45.100 -0.073 0.000 1.043 315 G HN 1.714 nan 8.290 nan 0.000 0.538 316 F N -2.231 117.671 119.950 -0.080 0.000 2.764 316 F HA 0.622 5.149 4.527 -0.000 0.000 0.310 316 F C 1.518 177.296 175.800 -0.036 0.000 1.124 316 F CA -0.291 57.681 58.000 -0.046 0.000 1.252 316 F CB 0.173 39.150 39.000 -0.038 0.000 1.010 316 F HN 0.366 nan 8.300 nan 0.000 0.518 317 A N 0.697 123.358 122.820 -0.264 0.000 2.121 317 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 317 A C 2.178 179.728 177.584 -0.055 0.000 1.154 317 A CA 1.326 53.224 52.037 -0.232 0.000 0.679 317 A CB -0.348 18.520 19.000 -0.219 0.000 0.795 317 A HN 0.316 nan 8.150 nan 0.000 0.458 318 K N 0.718 121.117 120.400 -0.002 0.000 2.288 318 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 318 K C 0.553 177.193 176.600 0.067 0.000 1.048 318 K CA 0.561 56.870 56.287 0.037 0.000 0.956 318 K CB -0.205 32.323 32.500 0.046 0.000 0.746 318 K HN 0.363 nan 8.250 nan 0.000 0.461 319 N N 1.436 120.198 118.700 0.104 0.000 2.807 319 N HA -0.008 4.732 4.740 -0.000 0.000 0.259 319 N C 0.091 175.675 175.510 0.124 0.000 1.149 319 N CA 0.103 53.228 53.050 0.125 0.000 1.042 319 N CB -0.332 38.258 38.487 0.172 0.000 1.367 319 N HN 0.254 nan 8.380 nan 0.000 0.516 320 N N 1.955 120.705 118.700 0.083 0.000 2.166 320 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 320 N C 1.207 176.756 175.510 0.064 0.000 1.019 320 N CA 0.909 54.001 53.050 0.071 0.000 0.856 320 N CB 0.228 38.754 38.487 0.065 0.000 0.993 320 N HN 0.694 nan 8.380 nan 0.000 0.426 321 E N 0.996 121.230 120.200 0.056 0.000 2.058 321 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 321 E C 2.215 178.840 176.600 0.041 0.000 0.997 321 E CA 1.048 57.471 56.400 0.038 0.000 0.801 321 E CB -0.131 29.583 29.700 0.024 0.000 0.746 321 E HN 0.273 nan 8.360 nan 0.000 0.450 322 R N 0.085 120.624 120.500 0.065 0.000 2.075 322 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 322 R C 2.401 178.794 176.300 0.155 0.000 1.126 322 R CA 1.269 57.401 56.100 0.054 0.000 0.963 322 R CB -0.164 30.134 30.300 -0.003 0.000 0.858 322 R HN 0.126 nan 8.270 nan 0.000 0.435 323 V N 1.281 121.346 119.914 0.252 0.000 2.252 323 V HA -0.309 3.810 4.120 -0.000 0.000 0.249 323 V C 2.479 178.619 176.094 0.076 0.000 1.056 323 V CA 2.185 64.603 62.300 0.198 0.000 1.022 323 V CB -0.864 31.002 31.823 0.072 0.000 0.641 323 V HN 0.577 nan 8.190 nan 0.000 0.445 324 A N -0.753 122.088 122.820 0.035 0.000 1.972 324 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 324 A C 2.244 179.825 177.584 -0.004 0.000 1.169 324 A CA 1.902 53.936 52.037 -0.004 0.000 0.635 324 A CB -0.449 18.549 19.000 -0.002 0.000 0.810 324 A HN 0.583 nan 8.150 nan 0.000 0.446 325 K N -0.636 119.768 120.400 0.006 0.000 2.148 325 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 325 K C 1.620 178.211 176.600 -0.015 0.000 1.050 325 K CA 1.170 57.450 56.287 -0.010 0.000 0.942 325 K CB -0.218 32.270 32.500 -0.019 0.000 0.724 325 K HN 0.476 nan 8.250 nan 0.000 0.446 326 L N -0.261 120.966 121.223 0.006 0.000 2.202 326 L HA 0.016 4.355 4.340 -0.000 0.000 0.205 326 L C 0.458 177.312 176.870 -0.027 0.000 1.083 326 L CA 0.453 55.292 54.840 -0.002 0.000 0.790 326 L CB 0.344 42.442 42.059 0.066 0.000 0.942 326 L HN 0.060 nan 8.230 nan 0.000 0.452 327 D N -1.150 119.236 120.400 -0.024 0.000 2.330 327 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 327 D C -2.053 174.203 176.300 -0.073 0.000 1.306 327 D CA -1.789 52.178 54.000 -0.055 0.000 0.956 327 D CB 1.470 42.232 40.800 -0.063 0.000 1.261 327 D HN -0.203 nan 8.370 nan 0.000 0.544 328 P HA -0.134 nan 4.420 nan 0.000 0.219 328 P C 1.341 178.589 177.300 -0.087 0.000 1.146 328 P CA 0.915 63.980 63.100 -0.057 0.000 0.808 328 P CB 0.169 31.847 31.700 -0.036 0.000 0.779 329 S N -1.313 114.319 115.700 -0.113 0.000 2.547 329 S HA -0.044 4.425 4.470 -0.000 0.000 0.235 329 S C 1.470 175.830 174.600 -0.399 0.000 0.980 329 S CA 0.747 58.852 58.200 -0.159 0.000 0.941 329 S CB -1.233 61.898 63.200 -0.115 0.000 0.763 329 S HN 0.143 nan 8.310 nan 0.000 0.532 330 L N 0.326 121.289 121.223 -0.434 0.000 2.667 330 L HA 0.341 4.681 4.340 -0.000 0.000 0.232 330 L C 0.934 177.564 176.870 -0.400 0.000 1.138 330 L CA -0.264 54.120 54.840 -0.760 0.000 0.921 330 L CB -0.019 41.758 42.059 -0.471 0.000 1.180 330 L HN 0.210 nan 8.230 nan 0.000 0.487 331 K N 1.016 121.320 120.400 -0.160 0.000 2.412 331 K HA 0.206 4.526 4.320 -0.000 0.000 0.281 331 K C 1.141 177.825 176.600 0.140 0.000 1.027 331 K CA 0.970 57.258 56.287 0.002 0.000 0.989 331 K CB 0.499 33.003 32.500 0.007 0.000 0.935 331 K HN 0.195 nan 8.250 nan 0.000 0.475 332 G N 3.417 112.306 108.800 0.150 0.000 2.179 332 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 332 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 332 G C -0.177 174.880 174.900 0.262 0.000 0.977 332 G CA -0.109 45.096 45.100 0.175 0.000 0.641 332 G HN 0.500 nan 8.290 nan 0.000 0.533 333 F N 1.103 121.052 119.950 -0.001 0.000 2.450 333 F HA 0.577 5.104 4.527 -0.000 0.000 0.339 333 F C 1.551 177.346 175.800 -0.008 0.000 1.146 333 F CA -1.386 56.610 58.000 -0.006 0.000 1.267 333 F CB 0.425 39.425 39.000 -0.001 0.000 1.178 333 F HN 0.031 nan 8.300 nan 0.000 0.585 334 I N 1.071 121.696 120.570 0.092 0.000 2.882 334 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 334 I C 0.512 176.679 176.117 0.083 0.000 1.139 334 I CA -0.044 61.283 61.300 0.046 0.000 1.379 334 I CB 0.942 38.924 38.000 -0.030 0.000 1.410 334 I HN 0.448 nan 8.210 nan 0.000 0.594 335 S N 0.914 116.644 115.700 0.049 0.000 2.593 335 S HA 0.281 4.751 4.470 -0.000 0.000 0.297 335 S C 0.775 175.391 174.600 0.027 0.000 1.112 335 S CA -0.503 57.728 58.200 0.053 0.000 1.043 335 S CB 1.378 64.600 63.200 0.037 0.000 1.054 335 S HN 0.755 nan 8.310 nan 0.000 0.516 336 T N 0.610 115.202 114.554 0.062 0.000 3.129 336 T HA 0.205 4.554 4.350 -0.000 0.000 0.251 336 T C 0.482 175.208 174.700 0.043 0.000 1.117 336 T CA 0.079 62.211 62.100 0.053 0.000 1.034 336 T CB -0.621 68.346 68.868 0.166 0.000 0.968 336 T HN 0.520 nan 8.240 nan 0.000 0.526 337 N N 2.169 120.885 118.700 0.027 0.000 2.495 337 N HA 0.281 5.021 4.740 -0.000 0.000 0.280 337 N C -0.196 175.322 175.510 0.014 0.000 1.168 337 N CA -0.753 52.307 53.050 0.016 0.000 0.978 337 N CB 1.015 39.501 38.487 -0.001 0.000 1.191 337 N HN 0.467 nan 8.380 nan 0.000 0.497 338 Q N 1.278 121.099 119.800 0.035 0.000 2.432 338 Q HA 0.115 4.455 4.340 -0.000 0.000 0.264 338 Q C -2.022 174.009 176.000 0.052 0.000 1.035 338 Q CA -0.651 55.187 55.803 0.059 0.000 0.908 338 Q CB 0.310 29.105 28.738 0.095 0.000 1.280 338 Q HN 0.341 nan 8.270 nan 0.000 0.455 339 P HA -0.111 nan 4.420 nan 0.000 0.222 339 P C 0.658 178.037 177.300 0.132 0.000 1.147 339 P CA 1.654 64.810 63.100 0.093 0.000 0.790 339 P CB 0.006 31.799 31.700 0.154 0.000 0.780 340 G N -0.160 108.723 108.800 0.139 0.000 2.985 340 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 340 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 340 G C 0.901 175.853 174.900 0.087 0.000 1.165 340 G CA 0.222 45.393 45.100 0.118 0.000 0.776 340 G HN 0.382 nan 8.290 nan 0.000 0.541 341 A N 1.026 123.891 122.820 0.075 0.000 3.091 341 A HA 0.481 4.801 4.320 -0.000 0.000 0.264 341 A C 1.195 178.829 177.584 0.084 0.000 1.673 341 A CA 0.070 52.143 52.037 0.059 0.000 1.362 341 A CB -0.398 18.616 19.000 0.024 0.000 1.137 341 A HN 0.768 nan 8.150 nan 0.000 0.617 342 V N -2.042 117.932 119.914 0.101 0.000 3.477 342 V HA 0.564 4.684 4.120 -0.000 0.000 0.297 342 V C 1.022 177.197 176.094 0.135 0.000 1.433 342 V CA 0.431 62.805 62.300 0.122 0.000 1.052 342 V CB -0.590 31.281 31.823 0.081 0.000 0.895 342 V HN 1.590 nan 8.190 nan 0.000 0.438 343 G N 2.100 110.982 108.800 0.136 0.000 2.132 343 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.234 343 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.234 343 G C 0.469 175.369 174.900 0.001 0.000 0.989 343 G CA 0.544 45.697 45.100 0.088 0.000 0.676 343 G HN 0.717 nan 8.290 nan 0.000 0.522 344 D N 0.483 120.891 120.400 0.014 0.000 2.178 344 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 344 D C 2.222 178.519 176.300 -0.006 0.000 0.974 344 D CA 1.559 55.557 54.000 -0.004 0.000 0.841 344 D CB -1.115 39.687 40.800 0.004 0.000 0.953 344 D HN 0.679 nan 8.370 nan 0.000 0.478 345 G N 0.910 109.715 108.800 0.008 0.000 2.448 345 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 345 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 345 G C 1.908 176.806 174.900 -0.005 0.000 1.127 345 G CA 0.446 45.550 45.100 0.006 0.000 0.766 345 G HN 0.301 nan 8.290 nan 0.000 0.552 346 L N 0.344 121.558 121.223 -0.015 0.000 2.093 346 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 346 L C 2.441 179.276 176.870 -0.058 0.000 1.085 346 L CA 0.976 55.791 54.840 -0.042 0.000 0.755 346 L CB -0.297 41.713 42.059 -0.081 0.000 0.904 346 L HN 0.073 nan 8.230 nan 0.000 0.435 347 D N -0.268 120.096 120.400 -0.060 0.000 2.117 347 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 347 D C 2.332 178.610 176.300 -0.037 0.000 0.987 347 D CA 1.094 55.061 54.000 -0.055 0.000 0.829 347 D CB -0.275 40.495 40.800 -0.050 0.000 0.961 347 D HN 0.081 nan 8.370 nan 0.000 0.460 348 V N 1.507 121.406 119.914 -0.025 0.000 2.295 348 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 348 V C 2.561 178.643 176.094 -0.020 0.000 1.049 348 V CA 1.818 64.108 62.300 -0.017 0.000 1.024 348 V CB -0.937 30.883 31.823 -0.005 0.000 0.648 348 V HN 0.190 nan 8.190 nan 0.000 0.447 349 A N -0.274 122.533 122.820 -0.021 0.000 1.873 349 A HA -0.296 4.023 4.320 -0.000 0.000 0.218 349 A C 2.198 179.761 177.584 -0.035 0.000 1.193 349 A CA 2.207 54.229 52.037 -0.026 0.000 0.629 349 A CB -0.583 18.402 19.000 -0.024 0.000 0.826 349 A HN 0.634 nan 8.150 nan 0.000 0.447 350 E N -0.350 119.826 120.200 -0.041 0.000 2.077 350 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 350 E C 1.717 178.292 176.600 -0.041 0.000 0.989 350 E CA 1.118 57.491 56.400 -0.045 0.000 0.800 350 E CB -0.282 29.386 29.700 -0.054 0.000 0.746 350 E HN 0.557 nan 8.360 nan 0.000 0.452 351 N N 0.818 119.495 118.700 -0.038 0.000 2.289 351 N HA -0.114 4.625 4.740 -0.000 0.000 0.184 351 N C 1.370 176.859 175.510 -0.034 0.000 1.016 351 N CA 1.079 54.108 53.050 -0.036 0.000 0.872 351 N CB -0.156 38.311 38.487 -0.033 0.000 0.973 351 N HN 0.103 nan 8.380 nan 0.000 0.433 352 A N -0.482 122.319 122.820 -0.033 0.000 2.238 352 A HA 0.446 4.766 4.320 -0.000 0.000 0.208 352 A C 1.520 179.082 177.584 -0.037 0.000 1.177 352 A CA 0.797 52.815 52.037 -0.032 0.000 0.804 352 A CB -0.296 18.687 19.000 -0.028 0.000 0.823 352 A HN 0.326 nan 8.150 nan 0.000 0.482 353 G N -1.851 106.927 108.800 -0.038 0.000 2.195 353 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.224 353 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.224 353 G C 0.741 175.616 174.900 -0.042 0.000 0.990 353 G CA 0.077 45.154 45.100 -0.039 0.000 0.639 353 G HN 1.434 nan 8.290 nan 0.000 0.514 354 G N 0.624 109.398 108.800 -0.044 0.000 2.398 354 G HA2 0.637 4.597 3.960 -0.000 0.000 0.246 354 G HA3 0.637 4.597 3.960 -0.000 0.000 0.246 354 G C 0.494 175.369 174.900 -0.041 0.000 1.289 354 G CA 0.968 46.041 45.100 -0.045 0.000 0.869 354 G HN 1.537 nan 8.290 nan 0.000 0.543 355 A N 2.293 125.090 122.820 -0.038 0.000 2.316 355 A HA 0.680 5.000 4.320 -0.000 0.000 0.284 355 A C 0.323 177.889 177.584 -0.031 0.000 1.115 355 A CA -0.498 51.519 52.037 -0.033 0.000 0.812 355 A CB 0.561 19.544 19.000 -0.028 0.000 1.064 355 A HN 0.676 nan 8.150 nan 0.000 0.489 356 L N 1.300 122.505 121.223 -0.031 0.000 2.344 356 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 356 L C 0.291 177.155 176.870 -0.010 0.000 1.035 356 L CA -0.689 54.137 54.840 -0.023 0.000 0.807 356 L CB 1.526 43.561 42.059 -0.040 0.000 1.237 356 L HN 0.959 nan 8.230 nan 0.000 0.442 357 K N -0.835 119.571 120.400 0.011 0.000 2.536 357 K HA 0.435 4.755 4.320 -0.000 0.000 0.269 357 K C -0.992 175.650 176.600 0.070 0.000 0.965 357 K CA -0.786 55.518 56.287 0.030 0.000 0.860 357 K CB 2.034 34.551 32.500 0.029 0.000 1.423 357 K HN 0.397 nan 8.250 nan 0.000 0.438 358 D N 0.537 120.997 120.400 0.100 0.000 3.012 358 D HA -0.157 4.482 4.640 -0.000 0.000 0.222 358 D C 0.789 177.179 176.300 0.150 0.000 1.167 358 D CA 1.049 55.179 54.000 0.216 0.000 0.854 358 D CB -0.589 40.393 40.800 0.304 0.000 1.107 358 D HN 0.620 nan 8.370 nan 0.000 0.421 359 M N -0.216 119.418 119.600 0.056 0.000 2.279 359 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 359 M C 2.303 178.639 176.300 0.060 0.000 1.062 359 M CA 1.466 56.825 55.300 0.098 0.000 1.099 359 M CB -0.622 31.997 32.600 0.031 0.000 1.394 359 M HN 0.364 nan 8.290 nan 0.000 0.426 360 Q N -0.037 119.672 119.800 -0.152 0.000 2.369 360 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 360 Q C -0.440 175.416 176.000 -0.239 0.000 0.963 360 Q CA 0.913 56.567 55.803 -0.248 0.000 0.894 360 Q CB -0.725 27.773 28.738 -0.401 0.000 0.965 360 Q HN 0.394 nan 8.270 nan 0.000 0.475 361 Y N 1.300 121.629 120.300 0.048 0.000 2.535 361 Y HA 0.452 5.002 4.550 -0.000 0.000 0.349 361 Y C 0.007 175.916 175.900 0.016 0.000 0.992 361 Y CA -0.848 57.270 58.100 0.029 0.000 1.248 361 Y CB 0.419 38.900 38.460 0.035 0.000 1.124 361 Y HN -0.033 nan 8.280 nan 0.000 0.520 362 I N 2.957 123.595 120.570 0.114 0.000 2.436 362 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 362 I C -0.407 175.731 176.117 0.035 0.000 1.010 362 I CA -0.960 60.348 61.300 0.014 0.000 1.098 362 I CB 1.992 39.952 38.000 -0.066 0.000 1.266 362 I HN 0.423 nan 8.210 nan 0.000 0.434 363 Q N 5.085 124.919 119.800 0.057 0.000 2.274 363 Q HA 0.610 4.949 4.340 -0.000 0.000 0.256 363 Q C -0.622 175.441 176.000 0.105 0.000 0.927 363 Q CA -0.652 55.202 55.803 0.084 0.000 0.939 363 Q CB 1.526 30.335 28.738 0.119 0.000 1.201 363 Q HN 0.791 nan 8.270 nan 0.000 0.426 364 A N 4.555 127.423 122.820 0.080 0.000 2.320 364 A HA 0.167 4.487 4.320 -0.000 0.000 0.287 364 A C -0.762 176.889 177.584 0.111 0.000 1.181 364 A CA -0.453 51.657 52.037 0.122 0.000 0.831 364 A CB 0.381 19.452 19.000 0.118 0.000 1.102 364 A HN 0.858 nan 8.150 nan 0.000 0.513 365 H N 4.133 123.216 119.070 0.021 0.000 2.767 365 H HA 0.182 4.738 4.556 -0.000 0.000 0.316 365 H C -1.910 173.376 175.328 -0.070 0.000 1.059 365 H CA -1.560 54.410 56.048 -0.130 0.000 1.461 365 H CB 1.467 30.982 29.762 -0.411 0.000 1.475 365 H HN 0.338 nan 8.280 nan 0.000 0.531 366 P HA -0.075 nan 4.420 nan 0.000 0.220 366 P C 0.198 177.530 177.300 0.054 0.000 1.148 366 P CA 1.307 64.397 63.100 -0.018 0.000 0.803 366 P CB 0.260 31.899 31.700 -0.103 0.000 0.782 367 T N -3.084 111.584 114.554 0.191 0.000 3.327 367 T HA 0.477 4.827 4.350 -0.000 0.000 0.373 367 T C -0.437 174.245 174.700 -0.030 0.000 1.589 367 T CA -0.805 61.334 62.100 0.064 0.000 1.497 367 T CB -0.688 68.188 68.868 0.014 0.000 1.032 367 T HN -0.199 nan 8.240 nan 0.000 0.640 368 L N 2.527 123.711 121.223 -0.066 0.000 2.371 368 L HA 0.557 4.897 4.340 -0.000 0.000 0.272 368 L C 0.691 177.478 176.870 -0.138 0.000 1.124 368 L CA -0.033 54.732 54.840 -0.126 0.000 0.816 368 L CB 1.363 43.362 42.059 -0.100 0.000 1.129 368 L HN 0.648 nan 8.230 nan 0.000 0.448 369 S N 2.814 118.426 115.700 -0.146 0.000 2.498 369 S HA 0.074 4.544 4.470 -0.000 0.000 0.281 369 S C 1.233 175.760 174.600 -0.122 0.000 1.265 369 S CA -0.564 57.556 58.200 -0.133 0.000 1.071 369 S CB 0.671 63.812 63.200 -0.099 0.000 0.894 369 S HN 0.535 nan 8.310 nan 0.000 0.491 370 V N 6.553 126.384 119.914 -0.138 0.000 2.295 370 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 370 V C 2.566 178.599 176.094 -0.102 0.000 1.049 370 V CA 2.223 64.443 62.300 -0.133 0.000 1.024 370 V CB -0.697 31.030 31.823 -0.160 0.000 0.648 370 V HN 0.936 nan 8.190 nan 0.000 0.447 371 K N 0.105 120.455 120.400 -0.084 0.000 2.026 371 K HA -0.127 4.192 4.320 -0.000 0.000 0.208 371 K C 2.010 178.570 176.600 -0.065 0.000 1.048 371 K CA 1.718 57.968 56.287 -0.061 0.000 0.929 371 K CB -0.494 31.986 32.500 -0.034 0.000 0.713 371 K HN 0.497 nan 8.250 nan 0.000 0.439 372 G N -0.924 107.844 108.800 -0.054 0.000 2.683 372 G HA2 0.073 4.032 3.960 -0.000 0.000 0.213 372 G HA3 0.073 4.032 3.960 -0.000 0.000 0.213 372 G C 0.866 175.718 174.900 -0.080 0.000 1.142 372 G CA 0.433 45.507 45.100 -0.044 0.000 0.793 372 G HN 0.537 nan 8.290 nan 0.000 0.534 373 G N -0.771 107.972 108.800 -0.095 0.000 2.203 373 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.263 373 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.263 373 G C 0.355 175.184 174.900 -0.119 0.000 1.012 373 G CA 0.935 45.967 45.100 -0.114 0.000 0.749 373 G HN 1.561 nan 8.290 nan 0.000 0.512 374 V N -3.540 116.318 119.914 -0.093 0.000 2.960 374 V HA 0.823 4.943 4.120 -0.000 0.000 0.315 374 V C 0.875 176.913 176.094 -0.093 0.000 1.087 374 V CA -1.276 60.976 62.300 -0.079 0.000 0.982 374 V CB 1.958 33.771 31.823 -0.017 0.000 1.039 374 V HN 0.404 nan 8.190 nan 0.000 0.437 375 M N 2.764 122.291 119.600 -0.121 0.000 2.260 375 M HA 0.274 4.754 4.480 -0.000 0.000 0.348 375 M C -0.872 175.320 176.300 -0.180 0.000 1.342 375 M CA 0.355 55.505 55.300 -0.249 0.000 1.040 375 M CB 0.774 33.176 32.600 -0.330 0.000 1.810 375 M HN 0.710 nan 8.290 nan 0.000 0.453 376 V N 4.994 124.728 119.914 -0.301 0.000 2.347 376 V HA 0.162 4.282 4.120 -0.000 0.000 0.280 376 V C 0.502 176.486 176.094 -0.183 0.000 1.021 376 V CA -0.657 61.383 62.300 -0.434 0.000 0.847 376 V CB 1.290 32.757 31.823 -0.594 0.000 0.990 376 V HN 0.919 nan 8.190 nan 0.000 0.444 377 T N 2.859 117.407 114.554 -0.010 0.000 2.934 377 T HA -0.031 4.318 4.350 -0.000 0.000 0.306 377 T C 1.264 175.999 174.700 0.059 0.000 1.042 377 T CA 0.322 62.471 62.100 0.081 0.000 1.145 377 T CB 0.396 69.344 68.868 0.132 0.000 0.982 377 T HN 0.934 nan 8.240 nan 0.000 0.544 378 E N 2.908 123.172 120.200 0.107 0.000 2.273 378 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 378 E C 2.033 178.622 176.600 -0.018 0.000 1.002 378 E CA 1.027 57.428 56.400 0.001 0.000 0.828 378 E CB -0.269 29.397 29.700 -0.056 0.000 0.747 378 E HN 0.840 nan 8.360 nan 0.000 0.491 379 A N 0.200 123.023 122.820 0.005 0.000 2.070 379 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 379 A C 2.273 179.825 177.584 -0.052 0.000 1.159 379 A CA 0.975 53.004 52.037 -0.013 0.000 0.656 379 A CB -0.290 18.714 19.000 0.007 0.000 0.800 379 A HN 0.196 nan 8.150 nan 0.000 0.453 380 V N 0.338 120.206 119.914 -0.077 0.000 2.295 380 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 380 V C 2.430 178.435 176.094 -0.149 0.000 1.049 380 V CA 2.360 64.553 62.300 -0.178 0.000 1.024 380 V CB -0.663 31.005 31.823 -0.258 0.000 0.648 380 V HN 0.586 nan 8.190 nan 0.000 0.447 381 K N 0.525 120.868 120.400 -0.096 0.000 2.025 381 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 381 K C 2.345 178.919 176.600 -0.043 0.000 1.049 381 K CA 1.477 57.723 56.287 -0.069 0.000 0.933 381 K CB -0.813 31.641 32.500 -0.076 0.000 0.714 381 K HN 0.515 nan 8.250 nan 0.000 0.438 382 G N 1.880 110.657 108.800 -0.039 0.000 2.469 382 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 382 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 382 G C 1.254 176.146 174.900 -0.013 0.000 1.136 382 G CA 1.191 46.278 45.100 -0.021 0.000 0.759 382 G HN 0.248 nan 8.290 nan 0.000 0.562 383 N N 0.046 118.728 118.700 -0.030 0.000 2.461 383 N HA 0.274 5.014 4.740 -0.000 0.000 0.188 383 N C 1.453 176.964 175.510 0.002 0.000 1.134 383 N CA 1.038 54.074 53.050 -0.023 0.000 0.878 383 N CB 0.463 38.919 38.487 -0.052 0.000 0.972 383 N HN 0.453 nan 8.380 nan 0.000 0.456 384 G N -1.881 106.927 108.800 0.014 0.000 2.370 384 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.174 384 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.174 384 G C 0.154 175.097 174.900 0.072 0.000 1.002 384 G CA -0.155 44.990 45.100 0.076 0.000 0.730 384 G HN 0.466 nan 8.290 nan 0.000 0.497 385 A N 0.769 123.599 122.820 0.016 0.000 2.425 385 A HA 0.690 5.010 4.320 -0.000 0.000 0.242 385 A C 0.801 178.347 177.584 -0.064 0.000 1.077 385 A CA 0.500 52.567 52.037 0.050 0.000 0.781 385 A CB 0.027 19.056 19.000 0.049 0.000 1.020 385 A HN 1.529 nan 8.150 nan 0.000 0.494 386 I N -1.205 119.294 120.570 -0.119 0.000 3.076 386 I HA 0.726 4.896 4.170 -0.000 0.000 0.313 386 I C -0.827 175.208 176.117 -0.137 0.000 1.053 386 I CA -1.111 60.037 61.300 -0.253 0.000 1.048 386 I CB 1.409 39.103 38.000 -0.510 0.000 1.264 386 I HN 0.455 nan 8.210 nan 0.000 0.498 387 L N 3.539 124.629 121.223 -0.222 0.000 2.307 387 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 387 L C -0.306 176.522 176.870 -0.070 0.000 1.023 387 L CA -0.905 53.849 54.840 -0.143 0.000 0.810 387 L CB 1.776 43.645 42.059 -0.316 0.000 1.231 387 L HN 0.591 nan 8.230 nan 0.000 0.423 388 V N -0.189 119.840 119.914 0.192 0.000 2.864 388 V HA 0.657 4.777 4.120 -0.000 0.000 0.314 388 V C -0.503 175.843 176.094 0.421 0.000 1.073 388 V CA -0.838 61.631 62.300 0.283 0.000 0.956 388 V CB 1.852 33.746 31.823 0.120 0.000 1.023 388 V HN 0.849 nan 8.190 nan 0.000 0.435 389 N N 2.781 121.657 118.700 0.293 0.000 2.418 389 N HA 0.392 5.132 4.740 -0.000 0.000 0.283 389 N C 0.610 176.166 175.510 0.076 0.000 1.267 389 N CA -0.704 52.372 53.050 0.043 0.000 0.975 389 N CB 0.234 38.599 38.487 -0.203 0.000 1.167 389 N HN 0.641 nan 8.380 nan 0.000 0.581 390 R N -1.024 119.499 120.500 0.038 0.000 2.237 390 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 390 R C 0.449 176.732 176.300 -0.028 0.000 1.080 390 R CA 0.981 57.087 56.100 0.011 0.000 0.995 390 R CB -0.177 30.137 30.300 0.023 0.000 0.875 390 R HN 0.625 nan 8.270 nan 0.000 0.462 391 E N -0.700 119.492 120.200 -0.013 0.000 2.481 391 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 391 E C 0.859 177.458 176.600 -0.002 0.000 1.047 391 E CA 0.614 57.009 56.400 -0.009 0.000 0.867 391 E CB 0.499 30.201 29.700 0.003 0.000 0.858 391 E HN 0.429 nan 8.360 nan 0.000 0.513 392 G N 0.782 109.582 108.800 0.000 0.000 2.149 392 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 392 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 392 G C -0.115 174.811 174.900 0.043 0.000 1.018 392 G CA 0.034 45.132 45.100 -0.004 0.000 0.728 392 G HN 0.040 nan 8.290 nan 0.000 0.508 393 K N -0.153 120.304 120.400 0.095 0.000 2.328 393 K HA 0.520 4.840 4.320 -0.000 0.000 0.246 393 K C 0.631 177.351 176.600 0.200 0.000 0.955 393 K CA -0.978 55.394 56.287 0.142 0.000 0.817 393 K CB 1.763 34.359 32.500 0.160 0.000 1.208 393 K HN 0.257 nan 8.250 nan 0.000 0.432 394 R N 0.786 121.380 120.500 0.156 0.000 2.641 394 R HA 0.156 4.496 4.340 -0.000 0.000 0.269 394 R C 0.544 176.816 176.300 -0.046 0.000 1.074 394 R CA 0.305 56.396 56.100 -0.015 0.000 1.133 394 R CB 0.167 30.480 30.300 0.021 0.000 1.029 394 R HN 0.709 nan 8.270 nan 0.000 0.488 395 F N -1.854 117.715 119.950 -0.635 0.000 3.031 395 F HA 0.425 4.952 4.527 -0.000 0.000 0.365 395 F C -0.662 174.540 175.800 -0.996 0.000 1.128 395 F CA -0.591 57.039 58.000 -0.616 0.000 1.068 395 F CB 0.587 39.464 39.000 -0.206 0.000 1.280 395 F HN 0.213 nan 8.300 nan 0.000 0.529 396 V N 1.463 120.342 119.914 -1.725 0.000 3.177 396 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 396 V C -1.481 174.172 176.094 -0.736 0.000 1.465 396 V CA -0.967 60.752 62.300 -0.968 0.000 1.020 396 V CB 1.989 33.476 31.823 -0.560 0.000 1.152 396 V HN 0.292 nan 8.190 nan 0.000 0.448 397 N N 3.079 121.631 118.700 -0.247 0.000 2.431 397 N HA 0.139 4.878 4.740 -0.000 0.000 0.265 397 N C 0.676 176.085 175.510 -0.167 0.000 1.184 397 N CA 0.578 53.576 53.050 -0.087 0.000 0.943 397 N CB 1.461 39.967 38.487 0.031 0.000 1.080 397 N HN 0.684 nan 8.380 nan 0.000 0.477 398 E N 2.584 122.674 120.200 -0.182 0.000 2.204 398 E HA -0.085 4.264 4.350 -0.000 0.000 0.194 398 E C 0.973 177.495 176.600 -0.129 0.000 0.989 398 E CA 1.168 57.447 56.400 -0.201 0.000 0.824 398 E CB -0.157 29.429 29.700 -0.190 0.000 0.756 398 E HN 0.859 nan 8.360 nan 0.000 0.477 399 I N -1.969 118.550 120.570 -0.084 0.000 3.884 399 I HA 0.242 4.412 4.170 -0.000 0.000 0.330 399 I C 0.761 176.846 176.117 -0.054 0.000 1.451 399 I CA -0.363 60.898 61.300 -0.064 0.000 1.165 399 I CB 0.162 38.138 38.000 -0.039 0.000 1.097 399 I HN -0.189 nan 8.210 nan 0.000 0.404 400 T N 1.916 116.435 114.554 -0.059 0.000 2.652 400 T HA 0.126 4.476 4.350 -0.000 0.000 0.319 400 T C 0.877 175.546 174.700 -0.053 0.000 1.029 400 T CA 0.511 62.585 62.100 -0.043 0.000 0.990 400 T CB 0.543 69.390 68.868 -0.035 0.000 1.098 400 T HN 0.623 nan 8.240 nan 0.000 0.520 401 T N 0.462 114.992 114.554 -0.041 0.000 2.903 401 T HA 0.221 4.571 4.350 -0.000 0.000 0.314 401 T C 1.363 176.029 174.700 -0.057 0.000 1.078 401 T CA -0.372 61.700 62.100 -0.047 0.000 1.114 401 T CB 0.397 69.246 68.868 -0.033 0.000 0.987 401 T HN 0.629 nan 8.240 nan 0.000 0.548 402 R N 1.367 121.822 120.500 -0.074 0.000 2.120 402 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 402 R C 2.789 179.062 176.300 -0.044 0.000 1.123 402 R CA 1.719 57.764 56.100 -0.091 0.000 0.975 402 R CB -1.080 29.143 30.300 -0.129 0.000 0.866 402 R HN 0.960 nan 8.270 nan 0.000 0.446 403 D N 1.243 121.630 120.400 -0.021 0.000 2.117 403 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 403 D C 1.807 178.114 176.300 0.012 0.000 0.987 403 D CA 1.318 55.320 54.000 0.004 0.000 0.829 403 D CB -0.194 40.613 40.800 0.011 0.000 0.961 403 D HN 0.281 nan 8.370 nan 0.000 0.460 404 K N -0.262 120.141 120.400 0.004 0.000 2.062 404 K HA 0.154 4.474 4.320 -0.000 0.000 0.205 404 K C 2.780 179.391 176.600 0.017 0.000 1.051 404 K CA 0.829 57.125 56.287 0.014 0.000 0.941 404 K CB -0.119 32.387 32.500 0.009 0.000 0.719 404 K HN 0.309 nan 8.250 nan 0.000 0.440 405 A N 1.173 123.987 122.820 -0.010 0.000 1.883 405 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 405 A C 2.218 179.824 177.584 0.037 0.000 1.186 405 A CA 2.145 54.175 52.037 -0.013 0.000 0.624 405 A CB -0.690 18.270 19.000 -0.067 0.000 0.822 405 A HN 0.202 nan 8.150 nan 0.000 0.444 406 S N -0.104 115.613 115.700 0.028 0.000 2.356 406 S HA -0.073 4.396 4.470 -0.000 0.000 0.223 406 S C 2.357 177.004 174.600 0.078 0.000 1.032 406 S CA 1.333 59.570 58.200 0.061 0.000 1.005 406 S CB -0.633 62.613 63.200 0.077 0.000 0.867 406 S HN 0.844 nan 8.310 nan 0.000 0.449 407 A N 1.903 124.763 122.820 0.068 0.000 1.865 407 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 407 A C 2.413 180.036 177.584 0.065 0.000 1.191 407 A CA 2.012 54.087 52.037 0.064 0.000 0.623 407 A CB -1.362 17.670 19.000 0.052 0.000 0.826 407 A HN 0.541 nan 8.150 nan 0.000 0.444 408 A N -0.137 122.741 122.820 0.097 0.000 1.892 408 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 408 A C 2.158 179.814 177.584 0.120 0.000 1.188 408 A CA 1.814 53.953 52.037 0.169 0.000 0.631 408 A CB -0.713 18.450 19.000 0.272 0.000 0.822 408 A HN 0.537 nan 8.150 nan 0.000 0.447 409 I N -0.520 120.141 120.570 0.151 0.000 2.252 409 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 409 I C 2.274 178.328 176.117 -0.104 0.000 1.102 409 I CA 1.111 62.417 61.300 0.010 0.000 1.385 409 I CB -0.329 37.719 38.000 0.079 0.000 1.064 409 I HN 0.275 nan 8.210 nan 0.000 0.414 410 L N 0.554 121.755 121.223 -0.038 0.000 2.191 410 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 410 L C 2.623 179.454 176.870 -0.066 0.000 1.103 410 L CA 0.955 55.768 54.840 -0.045 0.000 0.769 410 L CB -0.645 41.429 42.059 0.024 0.000 0.908 410 L HN 0.226 nan 8.230 nan 0.000 0.438 411 A N -1.268 121.510 122.820 -0.070 0.000 2.209 411 A HA -0.039 4.280 4.320 -0.000 0.000 0.212 411 A C 1.081 178.578 177.584 -0.146 0.000 1.158 411 A CA 0.600 52.589 52.037 -0.079 0.000 0.742 411 A CB -0.180 18.796 19.000 -0.040 0.000 0.790 411 A HN 0.278 nan 8.150 nan 0.000 0.472 412 Q N 0.018 119.674 119.800 -0.240 0.000 2.260 412 Q HA 0.272 4.612 4.340 -0.000 0.000 0.238 412 Q C -0.290 175.602 176.000 -0.180 0.000 0.948 412 Q CA -0.152 55.472 55.803 -0.297 0.000 0.895 412 Q CB 0.115 28.525 28.738 -0.547 0.000 1.218 412 Q HN 0.232 nan 8.270 nan 0.000 0.470 413 T N 1.316 115.784 114.554 -0.143 0.000 2.778 413 T HA 0.230 4.580 4.350 -0.000 0.000 0.282 413 T C 1.104 175.756 174.700 -0.080 0.000 0.983 413 T CA 1.250 63.297 62.100 -0.088 0.000 1.193 413 T CB -0.273 68.558 68.868 -0.062 0.000 0.938 413 T HN 0.804 nan 8.240 nan 0.000 0.523 414 G N 3.385 112.143 108.800 -0.071 0.000 2.175 414 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 414 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 414 G C 0.549 175.392 174.900 -0.095 0.000 0.982 414 G CA 0.162 45.221 45.100 -0.068 0.000 0.641 414 G HN 0.790 nan 8.290 nan 0.000 0.527 415 K N -1.247 119.086 120.400 -0.111 0.000 3.281 415 K HA -0.158 4.162 4.320 -0.000 0.000 0.295 415 K C 0.635 177.145 176.600 -0.150 0.000 1.233 415 K CA 1.698 57.909 56.287 -0.125 0.000 0.866 415 K CB -1.844 30.587 32.500 -0.115 0.000 1.265 415 K HN 1.938 nan 8.250 nan 0.000 0.482 416 S N -2.229 113.374 115.700 -0.162 0.000 2.638 416 S HA 0.919 5.389 4.470 -0.000 0.000 0.274 416 S C -0.705 173.778 174.600 -0.196 0.000 1.157 416 S CA -0.535 57.550 58.200 -0.191 0.000 0.826 416 S CB 2.655 65.717 63.200 -0.230 0.000 1.139 416 S HN 0.503 nan 8.310 nan 0.000 0.474 417 A N 0.191 122.885 122.820 -0.209 0.000 2.552 417 A HA 0.863 5.183 4.320 -0.000 0.000 0.288 417 A C -2.240 175.206 177.584 -0.230 0.000 1.193 417 A CA -0.828 51.173 52.037 -0.059 0.000 0.713 417 A CB 0.792 19.906 19.000 0.190 0.000 1.305 417 A HN 0.854 nan 8.150 nan 0.000 0.424 418 Y N -0.291 120.053 120.300 0.073 0.000 2.361 418 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 418 Y C -0.127 175.808 175.900 0.058 0.000 0.965 418 Y CA -0.425 57.702 58.100 0.045 0.000 1.091 418 Y CB 1.728 40.200 38.460 0.020 0.000 1.182 418 Y HN 0.547 nan 8.280 nan 0.000 0.450 419 L N 5.126 126.450 121.223 0.167 0.000 2.455 419 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 419 L C -0.556 176.462 176.870 0.247 0.000 1.174 419 L CA 0.205 55.158 54.840 0.188 0.000 0.869 419 L CB 0.152 42.329 42.059 0.198 0.000 1.130 419 L HN 0.461 nan 8.230 nan 0.000 0.474 420 I N 4.928 125.625 120.570 0.212 0.000 2.436 420 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 420 I C -0.280 176.001 176.117 0.273 0.000 1.010 420 I CA -0.347 61.037 61.300 0.140 0.000 1.098 420 I CB 1.356 39.386 38.000 0.051 0.000 1.266 420 I HN 0.461 nan 8.210 nan 0.000 0.434 421 F N 4.018 124.081 119.950 0.190 0.000 2.831 421 F HA 0.744 5.271 4.527 -0.000 0.000 0.318 421 F C -1.129 174.866 175.800 0.326 0.000 1.174 421 F CA -0.999 57.123 58.000 0.203 0.000 0.918 421 F CB 1.081 40.152 39.000 0.118 0.000 1.364 421 F HN 0.419 nan 8.300 nan 0.000 0.475 422 D N -1.078 119.593 120.400 0.451 0.000 2.689 422 D HA 0.251 4.890 4.640 -0.000 0.000 0.255 422 D C -0.219 176.303 176.300 0.370 0.000 1.113 422 D CA -0.342 53.804 54.000 0.243 0.000 1.115 422 D CB 0.719 41.550 40.800 0.052 0.000 1.334 422 D HN 0.501 nan 8.370 nan 0.000 0.621 423 D N -0.564 119.967 120.400 0.218 0.000 2.219 423 D HA -0.122 4.517 4.640 -0.000 0.000 0.205 423 D C 1.988 178.362 176.300 0.123 0.000 0.970 423 D CA 1.581 55.701 54.000 0.199 0.000 0.851 423 D CB -0.011 40.863 40.800 0.123 0.000 0.943 423 D HN 0.465 nan 8.370 nan 0.000 0.488 424 S N 0.044 115.804 115.700 0.100 0.000 2.368 424 S HA -0.112 4.357 4.470 -0.000 0.000 0.224 424 S C 2.264 176.908 174.600 0.074 0.000 1.029 424 S CA 0.880 59.124 58.200 0.074 0.000 0.988 424 S CB -0.679 62.561 63.200 0.067 0.000 0.838 424 S HN 0.058 nan 8.310 nan 0.000 0.462 425 V N 2.743 122.723 119.914 0.111 0.000 2.287 425 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 425 V C 2.976 179.063 176.094 -0.011 0.000 1.053 425 V CA 2.267 64.600 62.300 0.055 0.000 1.027 425 V CB -0.952 30.926 31.823 0.092 0.000 0.646 425 V HN 0.548 nan 8.190 nan 0.000 0.447 426 R N 0.431 120.966 120.500 0.059 0.000 2.083 426 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 426 R C 2.351 178.635 176.300 -0.028 0.000 1.137 426 R CA 1.961 58.048 56.100 -0.021 0.000 0.951 426 R CB -0.222 30.073 30.300 -0.009 0.000 0.851 426 R HN 0.485 nan 8.270 nan 0.000 0.434 427 K N 0.170 120.576 120.400 0.009 0.000 2.283 427 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 427 K C 2.010 178.603 176.600 -0.011 0.000 1.048 427 K CA 1.423 57.712 56.287 0.003 0.000 0.948 427 K CB 0.004 32.515 32.500 0.019 0.000 0.742 427 K HN 0.294 nan 8.250 nan 0.000 0.458 428 S N 0.432 116.123 115.700 -0.015 0.000 2.489 428 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 428 S C 0.662 175.239 174.600 -0.038 0.000 0.995 428 S CA 0.202 58.389 58.200 -0.021 0.000 0.934 428 S CB 0.055 63.247 63.200 -0.014 0.000 0.771 428 S HN 0.165 nan 8.310 nan 0.000 0.522 429 L N 2.035 123.224 121.223 -0.058 0.000 2.529 429 L HA 0.424 4.763 4.340 -0.000 0.000 0.258 429 L C 1.016 177.840 176.870 -0.078 0.000 1.032 429 L CA 0.144 54.943 54.840 -0.068 0.000 0.899 429 L CB 1.291 43.298 42.059 -0.086 0.000 1.174 429 L HN 0.210 nan 8.230 nan 0.000 0.458 430 S N 1.487 117.148 115.700 -0.066 0.000 2.440 430 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 430 S C 1.829 176.365 174.600 -0.107 0.000 1.010 430 S CA 1.324 59.480 58.200 -0.072 0.000 0.972 430 S CB -0.235 62.931 63.200 -0.057 0.000 0.774 430 S HN 0.626 nan 8.310 nan 0.000 0.501 431 K N 1.839 122.167 120.400 -0.121 0.000 2.152 431 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 431 K C 1.666 178.074 176.600 -0.321 0.000 1.048 431 K CA 1.435 57.600 56.287 -0.204 0.000 0.933 431 K CB -0.834 31.582 32.500 -0.141 0.000 0.721 431 K HN 0.563 nan 8.250 nan 0.000 0.447 432 I N 1.020 121.494 120.570 -0.159 0.000 2.335 432 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 432 I C 1.348 177.415 176.117 -0.083 0.000 1.129 432 I CA 1.330 62.596 61.300 -0.057 0.000 1.402 432 I CB -0.296 37.619 38.000 -0.142 0.000 1.069 432 I HN 0.217 nan 8.210 nan 0.000 0.424 433 D N 0.845 121.175 120.400 -0.116 0.000 2.263 433 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 433 D C 2.069 178.309 176.300 -0.099 0.000 0.971 433 D CA 0.828 54.784 54.000 -0.073 0.000 0.867 433 D CB -0.091 40.679 40.800 -0.050 0.000 0.929 433 D HN 0.258 nan 8.370 nan 0.000 0.492 434 K N 0.357 120.613 120.400 -0.239 0.000 2.097 434 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 434 K C 2.066 178.531 176.600 -0.225 0.000 1.050 434 K CA 0.668 56.792 56.287 -0.272 0.000 0.938 434 K CB -0.737 31.518 32.500 -0.409 0.000 0.718 434 K HN 0.319 nan 8.250 nan 0.000 0.442 435 Y N 1.101 121.407 120.300 0.010 0.000 2.242 435 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 435 Y C 2.282 178.202 175.900 0.035 0.000 1.137 435 Y CA 0.418 58.534 58.100 0.027 0.000 1.181 435 Y CB -0.787 37.695 38.460 0.037 0.000 0.989 435 Y HN -0.077 nan 8.280 nan 0.000 0.527 436 I N -0.436 120.223 120.570 0.149 0.000 2.179 436 I HA -0.220 3.949 4.170 -0.000 0.000 0.242 436 I C 2.698 178.823 176.117 0.013 0.000 1.088 436 I CA 1.511 62.870 61.300 0.098 0.000 1.357 436 I CB -0.944 37.107 38.000 0.084 0.000 1.051 436 I HN 0.269 nan 8.210 nan 0.000 0.409 437 G N 0.998 109.801 108.800 0.005 0.000 2.442 437 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.219 437 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.219 437 G C 1.628 176.503 174.900 -0.040 0.000 1.141 437 G CA 0.524 45.612 45.100 -0.019 0.000 0.763 437 G HN 0.241 nan 8.290 nan 0.000 0.554 438 L N 0.810 122.060 121.223 0.045 0.000 2.265 438 L HA 0.223 4.563 4.340 -0.000 0.000 0.215 438 L C 2.046 178.941 176.870 0.042 0.000 1.117 438 L CA 1.697 56.593 54.840 0.095 0.000 0.782 438 L CB -0.271 41.880 42.059 0.153 0.000 0.914 438 L HN 0.525 nan 8.230 nan 0.000 0.441 439 G N -1.616 107.182 108.800 -0.003 0.000 2.130 439 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 439 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 439 G C 0.635 175.554 174.900 0.032 0.000 0.999 439 G CA 0.493 45.581 45.100 -0.019 0.000 0.686 439 G HN 0.880 nan 8.290 nan 0.000 0.515 440 V N -3.533 116.426 119.914 0.075 0.000 3.319 440 V HA 0.811 4.931 4.120 -0.000 0.000 0.317 440 V C 0.874 177.033 176.094 0.109 0.000 1.411 440 V CA 0.892 63.237 62.300 0.076 0.000 1.112 440 V CB 0.698 32.559 31.823 0.063 0.000 1.031 440 V HN 1.719 nan 8.190 nan 0.000 0.448 441 A N 1.994 124.901 122.820 0.145 0.000 3.204 441 A HA 0.741 5.061 4.320 -0.000 0.000 0.327 441 A C -2.464 175.238 177.584 0.196 0.000 0.998 441 A CA -1.353 50.803 52.037 0.197 0.000 0.891 441 A CB -0.053 19.115 19.000 0.280 0.000 1.061 441 A HN 0.430 nan 8.150 nan 0.000 0.478 442 P HA 0.172 nan 4.420 nan 0.000 0.267 442 P C 0.053 177.354 177.300 0.001 0.000 1.200 442 P CA 0.670 63.804 63.100 0.057 0.000 0.772 442 P CB 1.029 32.749 31.700 0.033 0.000 0.855 443 T N -0.049 114.458 114.554 -0.078 0.000 2.906 443 T HA 0.712 5.062 4.350 -0.000 0.000 0.295 443 T C -1.522 173.060 174.700 -0.196 0.000 1.075 443 T CA -0.434 61.496 62.100 -0.285 0.000 1.005 443 T CB 1.125 69.721 68.868 -0.454 0.000 1.136 443 T HN 0.562 nan 8.240 nan 0.000 0.498 444 A N 1.951 124.645 122.820 -0.211 0.000 2.610 444 A HA 0.596 4.916 4.320 -0.000 0.000 0.291 444 A C 0.075 177.621 177.584 -0.063 0.000 1.086 444 A CA -0.312 51.661 52.037 -0.106 0.000 0.677 444 A CB 1.166 20.125 19.000 -0.068 0.000 1.278 444 A HN 0.831 nan 8.150 nan 0.000 0.414 445 D N 0.071 120.456 120.400 -0.024 0.000 2.363 445 D HA 0.092 4.732 4.640 -0.000 0.000 0.220 445 D C 0.635 177.020 176.300 0.142 0.000 0.994 445 D CA 1.178 55.190 54.000 0.020 0.000 0.890 445 D CB -0.028 40.768 40.800 -0.007 0.000 0.906 445 D HN 0.750 nan 8.370 nan 0.000 0.530 446 S N -1.395 114.372 115.700 0.111 0.000 2.595 446 S HA 0.451 4.921 4.470 -0.000 0.000 0.281 446 S C 0.638 175.182 174.600 -0.095 0.000 1.117 446 S CA -0.940 57.298 58.200 0.063 0.000 0.873 446 S CB 1.231 64.431 63.200 -0.000 0.000 1.108 446 S HN -0.007 nan 8.310 nan 0.000 0.477 447 L N 1.658 122.680 121.223 -0.335 0.000 2.156 447 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 447 L C 2.448 179.196 176.870 -0.203 0.000 1.095 447 L CA 0.635 55.257 54.840 -0.363 0.000 0.770 447 L CB -0.526 41.235 42.059 -0.497 0.000 0.914 447 L HN 0.668 nan 8.230 nan 0.000 0.439 448 V N 0.117 119.941 119.914 -0.150 0.000 2.295 448 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 448 V C 2.527 178.565 176.094 -0.092 0.000 1.049 448 V CA 1.855 64.092 62.300 -0.105 0.000 1.024 448 V CB -0.382 31.396 31.823 -0.075 0.000 0.648 448 V HN 0.421 nan 8.190 nan 0.000 0.447 449 K N -0.684 119.668 120.400 -0.079 0.000 2.026 449 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 449 K C 2.094 178.644 176.600 -0.083 0.000 1.048 449 K CA 1.488 57.735 56.287 -0.067 0.000 0.929 449 K CB -0.442 32.029 32.500 -0.049 0.000 0.713 449 K HN 0.235 nan 8.250 nan 0.000 0.439 450 L N 1.018 122.181 121.223 -0.100 0.000 2.013 450 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 450 L C 2.199 178.982 176.870 -0.145 0.000 1.073 450 L CA 2.185 56.955 54.840 -0.118 0.000 0.753 450 L CB -1.102 40.879 42.059 -0.130 0.000 0.890 450 L HN 0.259 nan 8.230 nan 0.000 0.432 451 G N -1.151 107.553 108.800 -0.160 0.000 2.440 451 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 451 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 451 G C 1.731 176.544 174.900 -0.145 0.000 1.154 451 G CA 0.988 45.980 45.100 -0.179 0.000 0.767 451 G HN 0.446 nan 8.290 nan 0.000 0.552 452 K N -0.257 120.079 120.400 -0.107 0.000 2.057 452 K HA 0.014 4.334 4.320 -0.000 0.000 0.207 452 K C 2.610 179.165 176.600 -0.075 0.000 1.049 452 K CA 1.231 57.469 56.287 -0.081 0.000 0.931 452 K CB -0.235 32.227 32.500 -0.063 0.000 0.714 452 K HN 0.310 nan 8.250 nan 0.000 0.440 453 M N 0.498 120.053 119.600 -0.076 0.000 2.108 453 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 453 M C 1.325 177.587 176.300 -0.063 0.000 1.066 453 M CA 1.474 56.738 55.300 -0.060 0.000 1.107 453 M CB 0.069 32.636 32.600 -0.055 0.000 1.356 453 M HN 0.066 nan 8.290 nan 0.000 0.406 454 E N -0.759 119.374 120.200 -0.112 0.000 2.481 454 E HA 0.181 4.531 4.350 -0.000 0.000 0.198 454 E C 1.010 177.519 176.600 -0.152 0.000 1.027 454 E CA 0.568 56.887 56.400 -0.134 0.000 0.900 454 E CB 0.517 30.042 29.700 -0.292 0.000 0.993 454 E HN 0.555 nan 8.360 nan 0.000 0.482 455 G N 1.996 110.716 108.800 -0.133 0.000 2.182 455 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 455 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 455 G C 0.115 174.921 174.900 -0.157 0.000 1.042 455 G CA 0.236 45.274 45.100 -0.104 0.000 0.775 455 G HN 0.223 nan 8.290 nan 0.000 0.501 456 I N 0.223 120.656 120.570 -0.229 0.000 2.412 456 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 456 I C 0.267 176.298 176.117 -0.143 0.000 0.987 456 I CA -1.009 60.155 61.300 -0.227 0.000 1.180 456 I CB 1.500 39.288 38.000 -0.354 0.000 1.340 456 I HN 0.035 nan 8.210 nan 0.000 0.455 457 D N 4.909 125.250 120.400 -0.099 0.000 2.455 457 D HA -0.035 4.604 4.640 -0.000 0.000 0.265 457 D C 1.123 177.373 176.300 -0.083 0.000 1.284 457 D CA 0.467 54.423 54.000 -0.073 0.000 0.944 457 D CB 1.273 42.044 40.800 -0.047 0.000 1.121 457 D HN 0.788 nan 8.370 nan 0.000 0.525 458 G N 3.214 111.962 108.800 -0.086 0.000 2.403 458 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.216 458 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.216 458 G C 1.532 176.381 174.900 -0.084 0.000 1.154 458 G CA 0.677 45.719 45.100 -0.096 0.000 0.784 458 G HN 0.493 nan 8.290 nan 0.000 0.538 459 K N 0.871 121.234 120.400 -0.062 0.000 2.025 459 K HA 0.174 4.494 4.320 -0.000 0.000 0.207 459 K C 2.988 179.563 176.600 -0.042 0.000 1.049 459 K CA 1.595 57.853 56.287 -0.049 0.000 0.933 459 K CB -0.876 31.603 32.500 -0.035 0.000 0.714 459 K HN 0.403 nan 8.250 nan 0.000 0.438 460 A N 0.699 123.497 122.820 -0.036 0.000 1.933 460 A HA -0.023 4.296 4.320 -0.000 0.000 0.218 460 A C 2.200 179.768 177.584 -0.027 0.000 1.175 460 A CA 1.812 53.836 52.037 -0.021 0.000 0.628 460 A CB -0.656 18.338 19.000 -0.010 0.000 0.814 460 A HN 0.483 nan 8.150 nan 0.000 0.444 461 L N -0.134 121.056 121.223 -0.056 0.000 2.046 461 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 461 L C 2.425 179.238 176.870 -0.096 0.000 1.077 461 L CA 2.835 57.628 54.840 -0.078 0.000 0.747 461 L CB -1.174 40.813 42.059 -0.121 0.000 0.896 461 L HN 0.371 nan 8.230 nan 0.000 0.432 462 T N -0.377 114.111 114.554 -0.109 0.000 2.684 462 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 462 T C 1.702 176.369 174.700 -0.055 0.000 1.036 462 T CA 1.993 64.025 62.100 -0.113 0.000 1.148 462 T CB -0.275 68.534 68.868 -0.099 0.000 0.863 462 T HN 0.493 nan 8.240 nan 0.000 0.436 463 E N 0.247 120.429 120.200 -0.029 0.000 2.152 463 E HA -0.061 4.288 4.350 -0.000 0.000 0.192 463 E C 2.466 179.081 176.600 0.025 0.000 0.983 463 E CA 1.039 57.438 56.400 -0.000 0.000 0.818 463 E CB -0.174 29.527 29.700 0.002 0.000 0.758 463 E HN 0.339 nan 8.360 nan 0.000 0.467 464 T N 0.710 115.279 114.554 0.025 0.000 2.746 464 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 464 T C 2.038 176.795 174.700 0.096 0.000 1.039 464 T CA 0.977 63.114 62.100 0.062 0.000 1.142 464 T CB -0.066 68.830 68.868 0.047 0.000 0.866 464 T HN -0.021 nan 8.240 nan 0.000 0.444 465 V N 1.461 121.409 119.914 0.057 0.000 2.379 465 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 465 V C 2.824 178.997 176.094 0.133 0.000 1.044 465 V CA 1.481 63.844 62.300 0.105 0.000 1.036 465 V CB -1.117 30.720 31.823 0.023 0.000 0.664 465 V HN 0.496 nan 8.190 nan 0.000 0.453 466 A N 0.568 123.431 122.820 0.071 0.000 1.908 466 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 466 A C 2.393 180.020 177.584 0.071 0.000 1.181 466 A CA 2.286 54.361 52.037 0.064 0.000 0.627 466 A CB -0.559 18.461 19.000 0.034 0.000 0.818 466 A HN 0.538 nan 8.150 nan 0.000 0.445 467 R N -2.132 118.416 120.500 0.081 0.000 2.075 467 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 467 R C 2.093 178.455 176.300 0.103 0.000 1.126 467 R CA 1.856 58.002 56.100 0.077 0.000 0.963 467 R CB -0.614 29.732 30.300 0.076 0.000 0.858 467 R HN 0.548 nan 8.270 nan 0.000 0.435 468 Y N 1.804 122.130 120.300 0.043 0.000 2.165 468 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 468 Y C 1.681 177.609 175.900 0.047 0.000 1.155 468 Y CA 2.130 60.261 58.100 0.052 0.000 1.164 468 Y CB -0.287 38.209 38.460 0.061 0.000 0.978 468 Y HN 0.204 nan 8.280 nan 0.000 0.513 469 N N -0.505 118.217 118.700 0.037 0.000 2.166 469 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 469 N C 2.150 177.607 175.510 -0.090 0.000 1.019 469 N CA 1.356 54.383 53.050 -0.038 0.000 0.856 469 N CB -0.730 37.807 38.487 0.084 0.000 0.993 469 N HN 0.378 nan 8.380 nan 0.000 0.426 470 S N 0.510 116.181 115.700 -0.049 0.000 2.382 470 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 470 S C 1.896 176.441 174.600 -0.092 0.000 1.027 470 S CA 0.655 58.825 58.200 -0.050 0.000 0.991 470 S CB -0.165 63.024 63.200 -0.020 0.000 0.823 470 S HN 0.229 nan 8.310 nan 0.000 0.469 471 L N 0.843 121.980 121.223 -0.144 0.000 2.093 471 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 471 L C 2.481 179.220 176.870 -0.218 0.000 1.085 471 L CA 0.842 55.581 54.840 -0.168 0.000 0.755 471 L CB -0.704 41.255 42.059 -0.167 0.000 0.904 471 L HN 0.214 nan 8.230 nan 0.000 0.435 472 V N 0.199 119.906 119.914 -0.345 0.000 2.255 472 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 472 V C 2.768 178.785 176.094 -0.129 0.000 1.051 472 V CA 2.269 64.408 62.300 -0.269 0.000 1.018 472 V CB -0.816 30.826 31.823 -0.302 0.000 0.641 472 V HN 0.663 nan 8.190 nan 0.000 0.445 473 S N 0.986 116.627 115.700 -0.099 0.000 2.382 473 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 473 S C 2.045 176.617 174.600 -0.047 0.000 1.027 473 S CA 1.679 59.846 58.200 -0.054 0.000 0.991 473 S CB -0.697 62.480 63.200 -0.037 0.000 0.823 473 S HN 0.743 nan 8.310 nan 0.000 0.469 474 S N 0.616 116.282 115.700 -0.056 0.000 2.522 474 S HA 0.352 4.822 4.470 -0.000 0.000 0.227 474 S C 1.700 176.274 174.600 -0.043 0.000 0.986 474 S CA 0.734 58.908 58.200 -0.044 0.000 0.929 474 S CB -0.876 62.299 63.200 -0.042 0.000 0.769 474 S HN 1.652 nan 8.310 nan 0.000 0.529 475 G N 0.565 109.331 108.800 -0.056 0.000 2.148 475 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 475 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 475 G C -0.069 174.807 174.900 -0.041 0.000 0.981 475 G CA 0.365 45.437 45.100 -0.047 0.000 0.670 475 G HN 1.452 nan 8.290 nan 0.000 0.528 476 K N -0.849 119.522 120.400 -0.049 0.000 2.535 476 K HA 0.631 4.950 4.320 -0.000 0.000 0.251 476 K C -1.210 175.368 176.600 -0.037 0.000 0.942 476 K CA -0.506 55.761 56.287 -0.034 0.000 0.798 476 K CB 1.988 34.472 32.500 -0.026 0.000 1.267 476 K HN 0.378 nan 8.250 nan 0.000 0.434 477 D N 2.139 122.532 120.400 -0.012 0.000 2.500 477 D HA 0.116 4.756 4.640 -0.000 0.000 0.219 477 D C 1.182 177.479 176.300 -0.004 0.000 1.137 477 D CA -0.062 53.946 54.000 0.014 0.000 0.946 477 D CB 0.876 41.729 40.800 0.089 0.000 1.022 477 D HN 0.705 nan 8.370 nan 0.000 0.518 478 T N -0.199 114.334 114.554 -0.035 0.000 3.072 478 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 478 T C 1.038 175.661 174.700 -0.127 0.000 1.127 478 T CA 0.429 62.491 62.100 -0.063 0.000 1.107 478 T CB 0.177 69.012 68.868 -0.055 0.000 0.910 478 T HN 0.117 nan 8.240 nan 0.000 0.513 479 D N 0.837 121.141 120.400 -0.160 0.000 2.110 479 D HA 0.124 4.764 4.640 -0.000 0.000 0.202 479 D C 0.788 176.628 176.300 -0.766 0.000 0.975 479 D CA 0.931 54.670 54.000 -0.435 0.000 0.839 479 D CB -0.080 40.513 40.800 -0.344 0.000 0.996 479 D HN 0.532 nan 8.370 nan 0.000 0.464 480 F N -0.710 119.254 119.950 0.024 0.000 2.856 480 F HA 0.130 4.657 4.527 -0.000 0.000 0.338 480 F C 0.699 176.503 175.800 0.006 0.000 1.100 480 F CA -0.116 57.889 58.000 0.009 0.000 1.150 480 F CB 0.622 39.614 39.000 -0.013 0.000 1.101 480 F HN -0.322 nan 8.300 nan 0.000 0.548 481 E N 1.207 121.473 120.200 0.110 0.000 2.868 481 E HA -0.271 4.078 4.350 -0.000 0.000 0.278 481 E C 0.608 177.257 176.600 0.083 0.000 1.009 481 E CA 0.409 56.851 56.400 0.069 0.000 0.856 481 E CB -1.796 27.933 29.700 0.048 0.000 1.428 481 E HN 0.493 nan 8.360 nan 0.000 0.423 482 R N 0.477 121.048 120.500 0.118 0.000 2.488 482 R HA 0.035 4.375 4.340 -0.000 0.000 0.317 482 R C -0.995 175.343 176.300 0.063 0.000 0.941 482 R CA -0.170 55.987 56.100 0.095 0.000 1.076 482 R CB 0.675 31.059 30.300 0.139 0.000 0.917 482 R HN 0.243 nan 8.270 nan 0.000 0.407 483 P HA -0.051 nan 4.420 nan 0.000 0.236 483 P C -0.664 176.650 177.300 0.022 0.000 1.177 483 P CA 0.713 63.828 63.100 0.024 0.000 0.773 483 P CB 0.242 31.951 31.700 0.015 0.000 0.878 484 N N 0.668 119.388 118.700 0.033 0.000 2.430 484 N HA 0.251 4.991 4.740 -0.000 0.000 0.290 484 N C -1.382 174.161 175.510 0.056 0.000 1.063 484 N CA -0.413 52.656 53.050 0.031 0.000 0.883 484 N CB 1.397 39.897 38.487 0.023 0.000 1.465 484 N HN -0.129 nan 8.380 nan 0.000 0.493 485 L N 5.675 126.923 121.223 0.042 0.000 2.488 485 L HA 0.402 4.742 4.340 -0.000 0.000 0.250 485 L C -1.430 175.463 176.870 0.038 0.000 1.280 485 L CA -1.117 53.754 54.840 0.052 0.000 0.929 485 L CB 1.677 43.716 42.059 -0.032 0.000 1.200 485 L HN 0.415 nan 8.230 nan 0.000 0.495 486 P HA 0.045 nan 4.420 nan 0.000 0.227 486 P C 0.197 177.528 177.300 0.052 0.000 1.161 486 P CA 0.520 63.648 63.100 0.046 0.000 0.788 486 P CB 0.653 32.380 31.700 0.044 0.000 0.822 487 R N -0.730 119.822 120.500 0.086 0.000 2.566 487 R HA 0.631 4.971 4.340 -0.000 0.000 0.271 487 R C -1.053 175.331 176.300 0.141 0.000 1.071 487 R CA -0.697 55.461 56.100 0.098 0.000 0.915 487 R CB 2.375 32.739 30.300 0.108 0.000 1.228 487 R HN -0.073 nan 8.270 nan 0.000 0.449 488 A N 3.381 126.265 122.820 0.106 0.000 2.340 488 A HA 0.454 4.774 4.320 -0.000 0.000 0.268 488 A C 0.016 177.711 177.584 0.185 0.000 1.100 488 A CA -0.462 51.656 52.037 0.135 0.000 0.803 488 A CB 0.309 19.355 19.000 0.078 0.000 1.043 488 A HN 0.630 nan 8.150 nan 0.000 0.488 489 L N 2.874 124.250 121.223 0.255 0.000 2.397 489 L HA 0.305 4.645 4.340 -0.000 0.000 0.263 489 L C 0.672 177.708 176.870 0.276 0.000 1.136 489 L CA 0.049 55.052 54.840 0.272 0.000 1.019 489 L CB -0.800 41.456 42.059 0.330 0.000 1.352 489 L HN 1.006 nan 8.230 nan 0.000 0.420 490 N N 0.311 119.103 118.700 0.154 0.000 2.162 490 N HA 0.046 4.785 4.740 -0.000 0.000 0.232 490 N C -0.241 175.275 175.510 0.011 0.000 1.361 490 N CA -0.456 52.664 53.050 0.116 0.000 0.786 490 N CB 0.818 39.376 38.487 0.118 0.000 1.290 490 N HN 0.457 nan 8.380 nan 0.000 0.505 491 E N 1.311 121.488 120.200 -0.037 0.000 2.145 491 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 491 E C 0.779 177.296 176.600 -0.138 0.000 0.906 491 E CA 0.105 56.473 56.400 -0.053 0.000 0.761 491 E CB 1.314 31.014 29.700 -0.000 0.000 1.116 491 E HN 0.357 nan 8.360 nan 0.000 0.408 492 G N 4.719 113.437 108.800 -0.138 0.000 2.574 492 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.286 492 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.286 492 G C 0.017 174.720 174.900 -0.330 0.000 1.212 492 G CA 0.012 45.020 45.100 -0.153 0.000 0.979 492 G HN 0.653 nan 8.290 nan 0.000 0.557 493 N N -0.147 118.377 118.700 -0.293 0.000 2.408 493 N HA 0.589 5.329 4.740 -0.000 0.000 0.260 493 N C -0.632 174.476 175.510 -0.670 0.000 1.242 493 N CA 0.169 52.955 53.050 -0.441 0.000 0.959 493 N CB 0.393 38.651 38.487 -0.382 0.000 1.201 493 N HN 0.456 nan 8.380 nan 0.000 0.511 494 Y N -0.355 119.700 120.300 -0.408 0.000 2.468 494 Y HA 0.438 4.988 4.550 -0.000 0.000 0.342 494 Y C -0.634 174.851 175.900 -0.692 0.000 1.021 494 Y CA -0.661 57.214 58.100 -0.375 0.000 1.079 494 Y CB 1.147 39.484 38.460 -0.205 0.000 1.226 494 Y HN 0.337 nan 8.280 nan 0.000 0.460 495 Y N 0.454 120.570 120.300 -0.307 0.000 2.462 495 Y HA 0.768 5.318 4.550 -0.000 0.000 0.346 495 Y C -0.326 175.296 175.900 -0.464 0.000 0.976 495 Y CA -1.383 56.408 58.100 -0.516 0.000 1.044 495 Y CB 2.010 39.839 38.460 -1.051 0.000 1.230 495 Y HN 0.651 nan 8.280 nan 0.000 0.455 496 A N 3.525 126.302 122.820 -0.072 0.000 2.355 496 A HA 0.881 5.201 4.320 -0.000 0.000 0.317 496 A C -1.209 176.472 177.584 0.162 0.000 1.094 496 A CA -0.683 51.392 52.037 0.063 0.000 0.764 496 A CB 0.618 19.659 19.000 0.069 0.000 1.230 496 A HN 0.726 nan 8.150 nan 0.000 0.448 497 I N 1.612 122.309 120.570 0.211 0.000 2.418 497 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 497 I C 0.145 176.255 176.117 -0.011 0.000 1.008 497 I CA -0.320 61.053 61.300 0.121 0.000 1.104 497 I CB 1.904 39.950 38.000 0.077 0.000 1.264 497 I HN 0.789 nan 8.210 nan 0.000 0.438 498 E N 6.323 126.428 120.200 -0.159 0.000 2.324 498 E HA 0.379 4.728 4.350 -0.000 0.000 0.271 498 E C -1.001 175.402 176.600 -0.329 0.000 1.028 498 E CA -0.348 55.713 56.400 -0.566 0.000 0.890 498 E CB 1.114 30.477 29.700 -0.562 0.000 1.004 498 E HN 0.494 nan 8.360 nan 0.000 0.431 499 V N 0.975 120.692 119.914 -0.329 0.000 2.962 499 V HA 0.820 4.940 4.120 -0.000 0.000 0.313 499 V C -0.443 175.546 176.094 -0.175 0.000 1.099 499 V CA -0.641 61.541 62.300 -0.195 0.000 0.971 499 V CB 1.990 33.738 31.823 -0.126 0.000 1.028 499 V HN 0.639 nan 8.190 nan 0.000 0.430 500 T N 2.815 117.287 114.554 -0.136 0.000 2.885 500 T HA 0.645 4.995 4.350 -0.000 0.000 0.322 500 T C -3.176 171.469 174.700 -0.092 0.000 1.387 500 T CA -1.073 60.947 62.100 -0.133 0.000 1.041 500 T CB 2.437 71.192 68.868 -0.188 0.000 1.287 500 T HN 0.746 nan 8.240 nan 0.000 0.491 501 P HA 0.498 nan 4.420 nan 0.000 0.271 501 P C -0.659 176.677 177.300 0.060 0.000 1.218 501 P CA 0.045 63.174 63.100 0.049 0.000 0.780 501 P CB 0.662 32.463 31.700 0.168 0.000 0.901 502 G N 0.493 109.392 108.800 0.166 0.000 2.660 502 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 502 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 502 G C -1.213 173.830 174.900 0.239 0.000 1.369 502 G CA -0.649 44.568 45.100 0.195 0.000 0.912 502 G HN 0.307 nan 8.290 nan 0.000 0.479 503 V N 0.818 120.862 119.914 0.216 0.000 2.572 503 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 503 V C 0.855 177.046 176.094 0.162 0.000 1.039 503 V CA 0.411 62.794 62.300 0.138 0.000 1.055 503 V CB 0.999 32.858 31.823 0.060 0.000 0.969 503 V HN 0.990 nan 8.190 nan 0.000 0.482 504 H N 2.684 121.776 119.070 0.037 0.000 2.348 504 H HA 0.325 4.881 4.556 -0.000 0.000 0.233 504 H C 0.162 175.526 175.328 0.059 0.000 0.889 504 H CA 0.671 56.758 56.048 0.066 0.000 1.034 504 H CB 0.626 30.480 29.762 0.154 0.000 1.393 504 H HN 0.775 nan 8.280 nan 0.000 0.422 505 H N -0.277 118.714 119.070 -0.131 0.000 2.954 505 H HA 0.421 4.977 4.556 -0.000 0.000 0.361 505 H C -1.303 173.898 175.328 -0.212 0.000 1.122 505 H CA -0.257 55.653 56.048 -0.230 0.000 1.217 505 H CB 1.360 30.997 29.762 -0.208 0.000 1.776 505 H HN 0.248 nan 8.280 nan 0.000 0.533 506 T N 3.397 117.594 114.554 -0.596 0.000 2.801 506 T HA 0.204 4.553 4.350 -0.000 0.000 0.306 506 T C 0.931 175.515 174.700 -0.194 0.000 1.020 506 T CA -0.861 60.967 62.100 -0.453 0.000 0.948 506 T CB 0.742 69.018 68.868 -0.987 0.000 0.962 506 T HN 0.506 nan 8.240 nan 0.000 0.465 507 M N 2.700 122.360 119.600 0.100 0.000 2.296 507 M HA 0.198 4.678 4.480 -0.000 0.000 0.265 507 M C 1.646 178.055 176.300 0.181 0.000 1.064 507 M CA 0.758 56.196 55.300 0.231 0.000 1.109 507 M CB -0.501 32.242 32.600 0.239 0.000 1.396 507 M HN 0.842 nan 8.290 nan 0.000 0.430 508 G N -1.128 107.779 108.800 0.178 0.000 2.588 508 G HA2 0.572 4.532 3.960 -0.000 0.000 0.281 508 G HA3 0.572 4.532 3.960 -0.000 0.000 0.281 508 G C 0.175 175.165 174.900 0.150 0.000 1.236 508 G CA -0.108 45.095 45.100 0.171 0.000 0.969 508 G HN 0.553 nan 8.290 nan 0.000 0.504 509 G N -2.423 106.439 108.800 0.104 0.000 2.373 509 G HA2 0.353 4.313 3.960 -0.000 0.000 0.250 509 G HA3 0.353 4.313 3.960 -0.000 0.000 0.250 509 G C -0.861 174.050 174.900 0.018 0.000 1.304 509 G CA -0.101 45.040 45.100 0.068 0.000 0.948 509 G HN 1.207 nan 8.290 nan 0.000 0.474 510 V N 2.169 122.084 119.914 0.000 0.000 2.585 510 V HA 0.285 4.405 4.120 -0.000 0.000 0.296 510 V C 1.250 177.328 176.094 -0.027 0.000 1.035 510 V CA 0.266 62.555 62.300 -0.018 0.000 1.084 510 V CB 0.824 32.635 31.823 -0.020 0.000 0.953 510 V HN 0.570 nan 8.190 nan 0.000 0.483 511 M N 6.647 126.231 119.600 -0.028 0.000 2.307 511 M HA 0.338 4.818 4.480 -0.000 0.000 0.346 511 M C -0.281 175.996 176.300 -0.038 0.000 1.552 511 M CA 0.581 55.863 55.300 -0.031 0.000 1.116 511 M CB -0.301 32.284 32.600 -0.025 0.000 1.889 511 M HN 0.705 nan 8.290 nan 0.000 0.460 512 I N -0.050 120.496 120.570 -0.039 0.000 2.846 512 I HA 0.661 4.831 4.170 -0.000 0.000 0.307 512 I C -0.457 175.661 176.117 0.002 0.000 1.053 512 I CA -1.123 60.164 61.300 -0.023 0.000 1.050 512 I CB 1.797 39.790 38.000 -0.013 0.000 1.239 512 I HN 0.545 nan 8.210 nan 0.000 0.439 513 D N 0.904 121.318 120.400 0.023 0.000 2.511 513 D HA 0.189 4.829 4.640 -0.000 0.000 0.276 513 D C 1.095 177.462 176.300 0.112 0.000 1.220 513 D CA -0.021 54.008 54.000 0.049 0.000 1.077 513 D CB 0.194 41.011 40.800 0.028 0.000 1.126 513 D HN 0.757 nan 8.370 nan 0.000 0.583 514 T N -3.536 111.079 114.554 0.102 0.000 3.163 514 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 514 T C 0.973 175.729 174.700 0.092 0.000 1.156 514 T CA 0.363 62.530 62.100 0.113 0.000 1.072 514 T CB -0.164 68.738 68.868 0.057 0.000 0.937 514 T HN 0.130 nan 8.240 nan 0.000 0.528 515 K N 0.729 121.197 120.400 0.112 0.000 2.372 515 K HA 0.618 4.938 4.320 -0.000 0.000 0.200 515 K C 1.341 178.075 176.600 0.223 0.000 1.022 515 K CA 0.237 56.606 56.287 0.137 0.000 1.125 515 K CB -0.144 32.438 32.500 0.137 0.000 0.855 515 K HN 0.433 nan 8.250 nan 0.000 0.524 516 A N 0.949 123.910 122.820 0.235 0.000 2.861 516 A HA -0.268 4.052 4.320 -0.000 0.000 0.261 516 A C -0.184 177.508 177.584 0.181 0.000 1.351 516 A CA 1.162 53.361 52.037 0.270 0.000 0.904 516 A CB -2.094 17.111 19.000 0.342 0.000 1.076 516 A HN 0.479 nan 8.150 nan 0.000 0.729 517 E N 0.029 120.239 120.200 0.017 0.000 2.324 517 E HA 0.368 4.718 4.350 -0.000 0.000 0.271 517 E C 0.172 176.663 176.600 -0.181 0.000 1.028 517 E CA -0.246 55.977 56.400 -0.294 0.000 0.890 517 E CB 1.035 30.567 29.700 -0.279 0.000 1.004 517 E HN 0.316 nan 8.360 nan 0.000 0.431 518 V N 4.948 124.725 119.914 -0.227 0.000 2.637 518 V HA 0.066 4.186 4.120 -0.000 0.000 0.296 518 V C 0.315 176.335 176.094 -0.123 0.000 1.046 518 V CA 0.454 62.673 62.300 -0.135 0.000 1.066 518 V CB 0.436 32.188 31.823 -0.119 0.000 0.968 518 V HN 0.659 nan 8.190 nan 0.000 0.483 519 M N 4.408 123.961 119.600 -0.079 0.000 2.598 519 M HA 0.452 4.932 4.480 -0.000 0.000 0.317 519 M C -0.008 176.262 176.300 -0.051 0.000 1.179 519 M CA -0.732 54.530 55.300 -0.063 0.000 0.936 519 M CB 1.959 34.532 32.600 -0.045 0.000 1.713 519 M HN 0.813 nan 8.290 nan 0.000 0.460 520 N N 1.255 119.928 118.700 -0.045 0.000 2.366 520 N HA 0.376 5.116 4.740 -0.000 0.000 0.277 520 N C 0.551 176.043 175.510 -0.029 0.000 1.275 520 N CA -0.200 52.828 53.050 -0.037 0.000 0.964 520 N CB 0.136 38.602 38.487 -0.035 0.000 1.167 520 N HN 0.715 nan 8.380 nan 0.000 0.568 521 A N -0.537 122.267 122.820 -0.026 0.000 2.070 521 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 521 A C 1.631 179.205 177.584 -0.017 0.000 1.159 521 A CA 1.138 53.163 52.037 -0.021 0.000 0.656 521 A CB -0.647 18.340 19.000 -0.022 0.000 0.800 521 A HN 0.735 nan 8.150 nan 0.000 0.453 522 K N -0.694 119.695 120.400 -0.018 0.000 2.487 522 K HA 0.081 4.401 4.320 -0.000 0.000 0.192 522 K C -0.098 176.495 176.600 -0.013 0.000 1.027 522 K CA 0.313 56.592 56.287 -0.014 0.000 1.054 522 K CB 0.022 32.514 32.500 -0.014 0.000 0.824 522 K HN 0.437 nan 8.250 nan 0.000 0.510 523 K N 0.568 120.958 120.400 -0.016 0.000 3.281 523 K HA -0.218 4.102 4.320 -0.000 0.000 0.295 523 K C -0.925 175.664 176.600 -0.019 0.000 1.233 523 K CA 0.670 56.947 56.287 -0.016 0.000 0.866 523 K CB -1.510 30.985 32.500 -0.009 0.000 1.265 523 K HN 0.354 nan 8.250 nan 0.000 0.482 524 Q N 0.848 120.635 119.800 -0.023 0.000 2.267 524 Q HA 0.346 4.686 4.340 -0.000 0.000 0.255 524 Q C 0.153 176.128 176.000 -0.041 0.000 0.923 524 Q CA -0.669 55.119 55.803 -0.025 0.000 0.925 524 Q CB 1.749 30.474 28.738 -0.021 0.000 1.195 524 Q HN -0.019 nan 8.270 nan 0.000 0.417 525 V N 4.139 124.025 119.914 -0.048 0.000 2.617 525 V HA -0.063 4.057 4.120 -0.000 0.000 0.304 525 V C 0.307 176.346 176.094 -0.091 0.000 1.040 525 V CA 0.508 62.758 62.300 -0.083 0.000 1.149 525 V CB 0.031 31.803 31.823 -0.085 0.000 0.914 525 V HN 0.623 nan 8.190 nan 0.000 0.487 526 I N 7.912 128.405 120.570 -0.128 0.000 2.291 526 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 526 I C -2.148 173.856 176.117 -0.188 0.000 1.064 526 I CA -1.760 59.466 61.300 -0.123 0.000 1.269 526 I CB 0.980 38.913 38.000 -0.111 0.000 1.418 526 I HN 0.463 nan 8.210 nan 0.000 0.485 527 P HA 0.119 nan 4.420 nan 0.000 0.267 527 P C 0.915 178.054 177.300 -0.268 0.000 1.209 527 P CA 0.427 63.429 63.100 -0.164 0.000 0.763 527 P CB 0.854 32.605 31.700 0.084 0.000 0.816 528 G N 1.873 110.226 108.800 -0.745 0.000 2.195 528 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 528 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 528 G C -0.360 174.413 174.900 -0.212 0.000 0.984 528 G CA -0.225 44.585 45.100 -0.484 0.000 0.633 528 G HN 0.571 nan 8.290 nan 0.000 0.525 529 L N 1.248 122.233 121.223 -0.396 0.000 2.282 529 L HA 0.840 5.180 4.340 -0.000 0.000 0.288 529 L C -0.572 175.998 176.870 -0.501 0.000 1.033 529 L CA -1.621 53.067 54.840 -0.253 0.000 0.807 529 L CB 0.689 42.651 42.059 -0.160 0.000 1.209 529 L HN 0.144 nan 8.230 nan 0.000 0.423 530 Y N 2.559 122.824 120.300 -0.058 0.000 2.570 530 Y HA 0.843 5.393 4.550 -0.000 0.000 0.345 530 Y C 0.554 176.450 175.900 -0.007 0.000 1.014 530 Y CA -0.819 57.263 58.100 -0.030 0.000 1.063 530 Y CB 2.450 40.899 38.460 -0.019 0.000 1.272 530 Y HN 0.623 nan 8.280 nan 0.000 0.477 531 G N 0.050 108.946 108.800 0.161 0.000 2.731 531 G HA2 0.723 4.683 3.960 -0.000 0.000 0.298 531 G HA3 0.723 4.683 3.960 -0.000 0.000 0.298 531 G C -1.995 172.970 174.900 0.108 0.000 1.424 531 G CA -0.738 44.418 45.100 0.093 0.000 1.029 531 G HN 0.829 nan 8.290 nan 0.000 0.518 532 A N 0.635 123.510 122.820 0.093 0.000 2.488 532 A HA 1.072 5.392 4.320 -0.000 0.000 0.295 532 A C 0.393 178.030 177.584 0.087 0.000 1.045 532 A CA 0.436 52.544 52.037 0.118 0.000 0.703 532 A CB 1.301 20.407 19.000 0.177 0.000 1.271 532 A HN 2.735 nan 8.150 nan 0.000 0.400 533 G N 0.973 109.814 108.800 0.067 0.000 2.512 533 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.210 533 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.210 533 G C 0.678 175.613 174.900 0.058 0.000 1.295 533 G CA 0.562 45.717 45.100 0.092 0.000 0.934 533 G HN 1.274 nan 8.290 nan 0.000 0.554 534 E N -0.666 119.575 120.200 0.070 0.000 2.333 534 E HA -0.009 4.341 4.350 -0.000 0.000 0.198 534 E C 2.470 179.058 176.600 -0.020 0.000 1.007 534 E CA 1.490 57.892 56.400 0.004 0.000 0.845 534 E CB -0.090 29.533 29.700 -0.129 0.000 0.766 534 E HN 0.729 nan 8.360 nan 0.000 0.507 535 V N 1.127 121.048 119.914 0.010 0.000 2.720 535 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 535 V C 1.157 177.261 176.094 0.017 0.000 1.082 535 V CA 1.715 64.031 62.300 0.025 0.000 1.101 535 V CB -0.498 31.342 31.823 0.029 0.000 0.693 535 V HN 0.479 nan 8.190 nan 0.000 0.479 536 T N -1.676 112.871 114.554 -0.011 0.000 2.902 536 T HA 0.660 5.009 4.350 -0.000 0.000 0.280 536 T C 0.118 174.802 174.700 -0.026 0.000 0.992 536 T CA -0.025 62.049 62.100 -0.044 0.000 1.015 536 T CB 1.576 70.366 68.868 -0.131 0.000 1.044 536 T HN 0.440 nan 8.240 nan 0.000 0.520 537 G N -1.897 106.884 108.800 -0.032 0.000 2.568 537 G HA2 0.606 4.566 3.960 -0.000 0.000 0.313 537 G HA3 0.606 4.566 3.960 -0.000 0.000 0.313 537 G C 0.689 175.551 174.900 -0.063 0.000 1.227 537 G CA -0.455 44.641 45.100 -0.006 0.000 0.979 537 G HN 1.764 nan 8.290 nan 0.000 0.486 538 G N -1.660 107.111 108.800 -0.048 0.000 2.308 538 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 538 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 538 G C 1.357 176.162 174.900 -0.158 0.000 1.032 538 G CA 0.865 45.916 45.100 -0.081 0.000 0.623 538 G HN 1.242 nan 8.290 nan 0.000 0.506 539 V N 0.302 120.041 119.914 -0.292 0.000 2.379 539 V HA -0.011 4.109 4.120 -0.000 0.000 0.245 539 V C 1.969 177.752 176.094 -0.518 0.000 1.044 539 V CA 2.706 64.708 62.300 -0.496 0.000 1.036 539 V CB -0.518 30.804 31.823 -0.835 0.000 0.664 539 V HN 0.645 nan 8.190 nan 0.000 0.453 540 H N -1.103 117.930 119.070 -0.062 0.000 2.652 540 H HA 0.475 5.031 4.556 -0.000 0.000 0.274 540 H C 1.512 176.774 175.328 -0.110 0.000 1.021 540 H CA 0.358 56.364 56.048 -0.071 0.000 1.187 540 H CB 0.552 30.290 29.762 -0.041 0.000 1.505 540 H HN 0.480 nan 8.280 nan 0.000 0.530 541 G N 1.442 110.207 108.800 -0.060 0.000 2.611 541 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.301 541 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.301 541 G C 1.345 176.037 174.900 -0.347 0.000 1.233 541 G CA 0.626 45.616 45.100 -0.184 0.000 0.993 541 G HN 0.526 nan 8.290 nan 0.000 0.553 542 A N -0.064 122.424 122.820 -0.553 0.000 2.178 542 A HA 0.495 4.815 4.320 -0.000 0.000 0.211 542 A C 0.962 178.388 177.584 -0.262 0.000 1.157 542 A CA 1.916 53.457 52.037 -0.827 0.000 0.780 542 A CB -0.158 18.378 19.000 -0.773 0.000 0.828 542 A HN 1.709 nan 8.150 nan 0.000 0.476 543 N N -1.042 117.569 118.700 -0.147 0.000 2.600 543 N HA 0.207 4.947 4.740 -0.000 0.000 0.272 543 N C -1.159 174.317 175.510 -0.057 0.000 1.095 543 N CA -0.412 52.597 53.050 -0.067 0.000 0.993 543 N CB 1.031 39.477 38.487 -0.068 0.000 1.603 543 N HN 0.206 nan 8.380 nan 0.000 0.526 544 R N 3.864 124.315 120.500 -0.083 0.000 2.308 544 R HA 0.425 4.765 4.340 -0.000 0.000 0.305 544 R C -0.276 175.929 176.300 -0.157 0.000 1.053 544 R CA -0.493 55.499 56.100 -0.179 0.000 0.957 544 R CB 0.521 30.523 30.300 -0.496 0.000 1.022 544 R HN 0.563 nan 8.270 nan 0.000 0.461 545 L N 3.481 124.636 121.223 -0.112 0.000 2.453 545 L HA 0.146 4.485 4.340 -0.000 0.000 0.272 545 L C 1.159 177.969 176.870 -0.101 0.000 1.182 545 L CA -0.103 54.688 54.840 -0.082 0.000 0.858 545 L CB 0.651 42.690 42.059 -0.033 0.000 1.120 545 L HN 0.820 nan 8.230 nan 0.000 0.474 546 G N 1.301 110.057 108.800 -0.073 0.000 2.353 546 G HA2 0.340 4.300 3.960 -0.000 0.000 0.239 546 G HA3 0.340 4.300 3.960 -0.000 0.000 0.239 546 G C 0.971 175.867 174.900 -0.007 0.000 1.295 546 G CA 0.400 45.476 45.100 -0.040 0.000 0.884 546 G HN 1.067 nan 8.290 nan 0.000 0.537 547 G N 2.271 111.080 108.800 0.015 0.000 2.241 547 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 547 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 547 G C 1.251 176.183 174.900 0.053 0.000 0.998 547 G CA 0.666 45.797 45.100 0.052 0.000 0.621 547 G HN 0.672 nan 8.290 nan 0.000 0.519 548 N N 0.805 119.507 118.700 0.004 0.000 2.416 548 N HA 0.337 5.077 4.740 -0.000 0.000 0.177 548 N C 2.371 177.916 175.510 0.058 0.000 1.036 548 N CA 1.595 54.675 53.050 0.050 0.000 0.901 548 N CB -0.299 38.216 38.487 0.047 0.000 0.976 548 N HN 0.715 nan 8.380 nan 0.000 0.444 549 A N 0.736 123.502 122.820 -0.090 0.000 1.897 549 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 549 A C 1.903 179.559 177.584 0.119 0.000 1.181 549 A CA 0.703 52.731 52.037 -0.016 0.000 0.620 549 A CB -0.304 18.632 19.000 -0.106 0.000 0.821 549 A HN 0.092 nan 8.150 nan 0.000 0.443 550 I N 0.032 120.665 120.570 0.105 0.000 2.286 550 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 550 I C 2.687 178.900 176.117 0.160 0.000 1.115 550 I CA 1.750 63.130 61.300 0.135 0.000 1.392 550 I CB -1.476 36.597 38.000 0.122 0.000 1.065 550 I HN 0.369 nan 8.210 nan 0.000 0.418 551 S N 0.725 116.519 115.700 0.156 0.000 2.353 551 S HA -0.264 4.206 4.470 -0.000 0.000 0.222 551 S C 1.937 176.672 174.600 0.225 0.000 1.035 551 S CA 2.115 60.418 58.200 0.171 0.000 1.025 551 S CB -0.317 62.979 63.200 0.160 0.000 0.902 551 S HN 0.533 nan 8.310 nan 0.000 0.440 552 D N 1.555 122.127 120.400 0.287 0.000 2.103 552 D HA -0.171 4.468 4.640 -0.000 0.000 0.190 552 D C 2.017 178.545 176.300 0.380 0.000 0.997 552 D CA 2.134 56.372 54.000 0.397 0.000 0.833 552 D CB -0.734 40.297 40.800 0.385 0.000 0.961 552 D HN 0.673 nan 8.370 nan 0.000 0.447 553 I N -1.816 118.919 120.570 0.274 0.000 2.286 553 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 553 I C 1.963 178.228 176.117 0.248 0.000 1.115 553 I CA 0.861 62.307 61.300 0.244 0.000 1.392 553 I CB -0.381 37.738 38.000 0.198 0.000 1.065 553 I HN -0.053 nan 8.210 nan 0.000 0.418 554 I N 1.788 122.502 120.570 0.240 0.000 2.193 554 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 554 I C 2.710 178.927 176.117 0.167 0.000 1.084 554 I CA 1.590 63.045 61.300 0.258 0.000 1.365 554 I CB -1.888 36.275 38.000 0.272 0.000 1.064 554 I HN 0.279 nan 8.210 nan 0.000 0.410 555 T N 1.401 116.033 114.554 0.131 0.000 2.622 555 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 555 T C 1.858 176.486 174.700 -0.120 0.000 1.047 555 T CA 1.776 63.863 62.100 -0.021 0.000 1.159 555 T CB -0.416 68.409 68.868 -0.072 0.000 0.863 555 T HN 0.099 nan 8.240 nan 0.000 0.422 556 F N 1.078 121.041 119.950 0.021 0.000 2.206 556 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 556 F C 2.649 178.465 175.800 0.027 0.000 1.090 556 F CA 0.741 58.748 58.000 0.012 0.000 1.323 556 F CB -0.969 38.044 39.000 0.020 0.000 1.028 556 F HN 0.220 nan 8.300 nan 0.000 0.492 557 G N 0.064 108.998 108.800 0.224 0.000 2.491 557 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 557 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 557 G C 1.766 176.706 174.900 0.067 0.000 1.180 557 G CA 1.071 46.265 45.100 0.157 0.000 0.774 557 G HN 0.260 nan 8.290 nan 0.000 0.562 558 R N 0.166 120.651 120.500 -0.026 0.000 2.073 558 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 558 R C 2.570 178.750 176.300 -0.201 0.000 1.134 558 R CA 1.477 57.427 56.100 -0.251 0.000 0.952 558 R CB -0.469 29.410 30.300 -0.703 0.000 0.850 558 R HN 0.427 nan 8.270 nan 0.000 0.433 559 L N 0.406 121.539 121.223 -0.150 0.000 2.017 559 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 559 L C 2.401 179.235 176.870 -0.060 0.000 1.073 559 L CA 1.907 56.685 54.840 -0.103 0.000 0.745 559 L CB -0.612 41.372 42.059 -0.126 0.000 0.894 559 L HN 0.333 nan 8.230 nan 0.000 0.432 560 A N 0.288 123.101 122.820 -0.011 0.000 1.917 560 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 560 A C 2.308 179.764 177.584 -0.213 0.000 1.182 560 A CA 1.822 53.826 52.037 -0.055 0.000 0.633 560 A CB -1.538 17.498 19.000 0.060 0.000 0.819 560 A HN 0.600 nan 8.150 nan 0.000 0.448 561 G N -0.820 107.910 108.800 -0.116 0.000 2.402 561 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 561 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 561 G C 1.450 176.280 174.900 -0.117 0.000 1.162 561 G CA 1.007 46.045 45.100 -0.103 0.000 0.777 561 G HN 0.640 nan 8.290 nan 0.000 0.539 562 E N 0.122 120.258 120.200 -0.107 0.000 2.051 562 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 562 E C 2.576 179.127 176.600 -0.082 0.000 0.991 562 E CA 0.982 57.331 56.400 -0.084 0.000 0.799 562 E CB 0.006 29.652 29.700 -0.090 0.000 0.748 562 E HN 0.288 nan 8.360 nan 0.000 0.449 563 E N 0.362 120.495 120.200 -0.111 0.000 2.051 563 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 563 E C 2.085 178.577 176.600 -0.179 0.000 0.991 563 E CA 1.108 57.462 56.400 -0.077 0.000 0.799 563 E CB -0.307 29.401 29.700 0.014 0.000 0.748 563 E HN 0.246 nan 8.360 nan 0.000 0.449 564 A N 1.465 123.948 122.820 -0.562 0.000 1.933 564 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 564 A C 2.414 179.962 177.584 -0.060 0.000 1.175 564 A CA 2.085 53.809 52.037 -0.522 0.000 0.628 564 A CB -0.526 18.083 19.000 -0.651 0.000 0.814 564 A HN 0.270 nan 8.150 nan 0.000 0.444 565 A N -0.156 122.628 122.820 -0.061 0.000 1.898 565 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 565 A C 2.101 179.708 177.584 0.038 0.000 1.181 565 A CA 1.785 53.825 52.037 0.005 0.000 0.620 565 A CB -0.383 18.612 19.000 -0.007 0.000 0.819 565 A HN 0.545 nan 8.150 nan 0.000 0.442 566 K N -1.715 118.711 120.400 0.042 0.000 2.057 566 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 566 K C 1.959 178.618 176.600 0.099 0.000 1.050 566 K CA 1.553 57.875 56.287 0.059 0.000 0.935 566 K CB -0.385 32.151 32.500 0.060 0.000 0.715 566 K HN 0.609 nan 8.250 nan 0.000 0.439 567 Y N 1.531 121.857 120.300 0.043 0.000 2.114 567 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 567 Y C 0.857 176.798 175.900 0.068 0.000 1.143 567 Y CA 1.597 59.750 58.100 0.089 0.000 1.135 567 Y CB 0.272 38.847 38.460 0.191 0.000 0.980 567 Y HN 0.175 nan 8.280 nan 0.000 0.499 568 S N 0.000 115.797 115.700 0.161 0.000 2.498 568 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 568 S CA 0.000 58.234 58.200 0.057 0.000 1.107 568 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517