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 1b3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF DATA SEQUENCE LDTRHQGTFD VARAGWcADY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG DATA SEQUENCE KDPLDNIYVK NLYIIKH 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 0.000 177.628 177.584 0.074 0.000 1.274 1 A CA 0.000 52.123 52.037 0.143 0.000 0.836 1 A CB 0.000 19.134 19.000 0.223 0.000 0.831 2 D N 2.001 122.449 120.400 0.081 0.000 2.477 2 D HA 0.411 5.091 4.640 0.067 0.000 0.239 2 D C -0.325 175.927 176.300 -0.081 0.000 1.102 2 D CA 0.053 54.060 54.000 0.012 0.000 0.901 2 D CB 1.589 42.418 40.800 0.049 0.000 1.026 2 D HN 0.277 nan 8.370 nan 0.000 0.515 3 V N 3.967 123.741 119.914 -0.234 0.000 2.470 3 V HA 0.162 4.322 4.120 0.067 0.000 0.276 3 V C -1.721 174.230 176.094 -0.238 0.000 1.040 3 V CA -1.241 60.762 62.300 -0.496 0.000 1.008 3 V CB 0.392 31.894 31.823 -0.535 0.000 0.990 3 V HN 0.300 nan 8.190 nan 0.000 0.477 4 P HA 0.184 nan 4.420 nan 0.000 0.266 4 P C -0.023 177.244 177.300 -0.054 0.000 1.195 4 P CA -0.005 63.064 63.100 -0.052 0.000 0.768 4 P CB 0.411 32.120 31.700 0.014 0.000 0.838 5 A N 2.824 125.627 122.820 -0.028 0.000 2.565 5 A HA 0.378 4.738 4.320 0.067 0.000 0.237 5 A C 1.625 179.203 177.584 -0.010 0.000 1.053 5 A CA 0.772 52.797 52.037 -0.020 0.000 0.755 5 A CB -1.205 17.791 19.000 -0.008 0.000 0.980 5 A HN 0.949 nan 8.150 nan 0.000 0.506 6 G N 0.335 109.129 108.800 -0.010 0.000 2.199 6 G HA2 -0.098 3.902 3.960 0.067 0.000 0.254 6 G HA3 -0.098 3.902 3.960 0.067 0.000 0.254 6 G C 0.667 175.573 174.900 0.012 0.000 0.982 6 G CA 0.711 45.813 45.100 0.003 0.000 0.632 6 G HN 2.402 nan 8.290 nan 0.000 0.529 7 V N -0.098 119.818 119.914 0.003 0.000 2.583 7 V HA 0.665 4.824 4.120 0.067 0.000 0.287 7 V C 0.268 176.376 176.094 0.023 0.000 1.051 7 V CA -0.405 61.914 62.300 0.032 0.000 1.010 7 V CB 1.427 33.286 31.823 0.061 0.000 0.988 7 V HN 0.366 nan 8.190 nan 0.000 0.478 8 Q N 4.951 124.782 119.800 0.052 0.000 2.296 8 Q HA 0.497 4.877 4.340 0.067 0.000 0.257 8 Q C -0.765 175.276 176.000 0.070 0.000 0.942 8 Q CA -0.363 55.466 55.803 0.043 0.000 0.939 8 Q CB 1.803 30.566 28.738 0.041 0.000 1.198 8 Q HN 0.774 nan 8.270 nan 0.000 0.429 9 L N 1.728 122.982 121.223 0.050 0.000 2.375 9 L HA 0.422 4.802 4.340 0.067 0.000 0.271 9 L C 0.424 177.329 176.870 0.058 0.000 1.107 9 L CA -0.628 54.260 54.840 0.081 0.000 0.806 9 L CB 0.900 42.994 42.059 0.058 0.000 1.146 9 L HN 0.633 nan 8.230 nan 0.000 0.447 10 A N 1.442 124.308 122.820 0.076 0.000 2.445 10 A HA 0.041 4.401 4.320 0.067 0.000 0.242 10 A C 0.699 178.282 177.584 -0.000 0.000 1.075 10 A CA -0.339 51.705 52.037 0.012 0.000 0.777 10 A CB 0.157 19.158 19.000 0.002 0.000 1.013 10 A HN 0.850 nan 8.150 nan 0.000 0.493 11 D N 0.241 120.620 120.400 -0.036 0.000 2.117 11 D HA -0.070 4.609 4.640 0.067 0.000 0.197 11 D C 0.697 176.986 176.300 -0.019 0.000 0.987 11 D CA 1.564 55.546 54.000 -0.029 0.000 0.829 11 D CB 0.074 40.846 40.800 -0.046 0.000 0.961 11 D HN 0.590 nan 8.370 nan 0.000 0.460 12 K N 1.220 121.599 120.400 -0.034 0.000 2.253 12 K HA 0.105 4.465 4.320 0.067 0.000 0.277 12 K C -0.512 176.093 176.600 0.009 0.000 1.053 12 K CA -0.301 55.974 56.287 -0.020 0.000 0.892 12 K CB 0.630 33.102 32.500 -0.045 0.000 1.102 12 K HN -0.211 nan 8.250 nan 0.000 0.469 13 Q N 3.382 123.200 119.800 0.032 0.000 2.771 13 Q HA 0.123 4.503 4.340 0.067 0.000 0.239 13 Q C -0.717 175.317 176.000 0.057 0.000 1.231 13 Q CA -0.159 55.681 55.803 0.063 0.000 1.056 13 Q CB 1.075 29.861 28.738 0.080 0.000 1.284 13 Q HN 0.753 nan 8.270 nan 0.000 0.558 14 T N -1.546 113.032 114.554 0.040 0.000 2.907 14 T HA 0.780 5.170 4.350 0.067 0.000 0.292 14 T C -0.701 174.007 174.700 0.012 0.000 1.043 14 T CA -0.882 61.229 62.100 0.018 0.000 1.003 14 T CB 1.910 70.779 68.868 0.003 0.000 1.084 14 T HN 0.231 nan 8.240 nan 0.000 0.483 15 L N 1.674 122.875 121.223 -0.038 0.000 2.422 15 L HA 0.812 5.192 4.340 0.067 0.000 0.264 15 L C -1.572 175.217 176.870 -0.134 0.000 0.984 15 L CA -0.704 54.094 54.840 -0.071 0.000 0.819 15 L CB 2.395 44.384 42.059 -0.117 0.000 1.330 15 L HN 0.723 nan 8.230 nan 0.000 0.410 16 V N 4.782 124.625 119.914 -0.118 0.000 2.444 16 V HA 0.625 4.785 4.120 0.067 0.000 0.294 16 V C -0.331 175.653 176.094 -0.182 0.000 1.022 16 V CA -0.564 61.647 62.300 -0.149 0.000 0.850 16 V CB 1.625 33.406 31.823 -0.070 0.000 0.992 16 V HN 0.709 nan 8.190 nan 0.000 0.426 17 R N 2.844 123.161 120.500 -0.304 0.000 2.637 17 R HA 0.473 4.853 4.340 0.067 0.000 0.291 17 R C -0.630 175.583 176.300 -0.145 0.000 0.963 17 R CA -0.863 55.079 56.100 -0.263 0.000 0.901 17 R CB 1.967 31.988 30.300 -0.466 0.000 1.160 17 R HN 0.687 nan 8.270 nan 0.000 0.457 18 N N 0.602 119.278 118.700 -0.039 0.000 2.524 18 N HA 0.047 4.827 4.740 0.067 0.000 0.283 18 N C -0.130 175.411 175.510 0.052 0.000 1.142 18 N CA -0.076 52.975 53.050 0.002 0.000 0.984 18 N CB 0.884 39.385 38.487 0.024 0.000 1.155 18 N HN 0.489 nan 8.380 nan 0.000 0.467 19 N N 0.976 119.644 118.700 -0.052 0.000 2.241 19 N HA 0.233 5.013 4.740 0.067 0.000 0.238 19 N C 0.649 175.704 175.510 -0.758 0.000 1.244 19 N CA 0.549 53.493 53.050 -0.177 0.000 0.880 19 N CB 0.205 38.681 38.487 -0.018 0.000 1.179 19 N HN 0.760 nan 8.380 nan 0.000 0.513 20 G N -0.233 108.075 108.800 -0.820 0.000 2.458 20 G HA2 -0.303 3.697 3.960 0.067 0.000 0.237 20 G HA3 -0.303 3.697 3.960 0.067 0.000 0.237 20 G C 0.088 174.640 174.900 -0.580 0.000 1.113 20 G CA 0.727 45.221 45.100 -1.009 0.000 0.655 20 G HN 0.989 nan 8.290 nan 0.000 0.513 21 S N -1.117 114.291 115.700 -0.487 0.000 2.636 21 S HA 0.562 5.072 4.470 0.067 0.000 0.266 21 S C -1.057 173.456 174.600 -0.146 0.000 1.147 21 S CA 0.025 58.059 58.200 -0.277 0.000 0.815 21 S CB 2.118 65.117 63.200 -0.336 0.000 1.119 21 S HN 0.991 nan 8.310 nan 0.000 0.470 22 E N 1.532 121.734 120.200 0.004 0.000 2.344 22 E HA 0.410 4.800 4.350 0.067 0.000 0.270 22 E C 0.275 176.963 176.600 0.146 0.000 1.021 22 E CA -0.530 55.924 56.400 0.090 0.000 0.887 22 E CB 0.728 30.511 29.700 0.139 0.000 0.997 22 E HN 0.862 nan 8.360 nan 0.000 0.429 23 V N 2.656 122.632 119.914 0.103 0.000 2.999 23 V HA -0.018 4.142 4.120 0.067 0.000 0.307 23 V C 1.098 177.321 176.094 0.215 0.000 1.084 23 V CA 0.029 62.398 62.300 0.116 0.000 1.155 23 V CB 0.848 32.626 31.823 -0.075 0.000 0.975 23 V HN 0.859 nan 8.190 nan 0.000 0.490 24 Q N 1.670 121.596 119.800 0.211 0.000 2.084 24 Q HA 0.051 4.431 4.340 0.067 0.000 0.202 24 Q C 1.073 177.167 176.000 0.158 0.000 0.978 24 Q CA 1.760 57.656 55.803 0.156 0.000 0.844 24 Q CB 0.132 28.926 28.738 0.094 0.000 0.898 24 Q HN 0.979 nan 8.270 nan 0.000 0.426 25 S N -2.436 113.334 115.700 0.116 0.000 2.627 25 S HA 0.297 4.807 4.470 0.067 0.000 0.268 25 S C -0.964 173.594 174.600 -0.070 0.000 1.130 25 S CA -0.773 57.495 58.200 0.114 0.000 0.819 25 S CB 0.280 63.524 63.200 0.073 0.000 1.100 25 S HN 0.173 nan 8.310 nan 0.000 0.465 26 L N 1.309 122.441 121.223 -0.152 0.000 2.693 26 L HA 0.385 4.765 4.340 0.067 0.000 0.235 26 L C 0.137 176.899 176.870 -0.180 0.000 1.127 26 L CA -0.057 54.634 54.840 -0.249 0.000 0.914 26 L CB 0.241 42.061 42.059 -0.399 0.000 1.193 26 L HN 0.565 nan 8.230 nan 0.000 0.502 27 D N 1.482 121.787 120.400 -0.159 0.000 2.325 27 D HA 0.119 4.799 4.640 0.067 0.000 0.251 27 D C -1.704 174.551 176.300 -0.075 0.000 1.196 27 D CA -1.935 52.030 54.000 -0.059 0.000 0.866 27 D CB 1.946 42.824 40.800 0.129 0.000 1.101 27 D HN -0.118 nan 8.370 nan 0.000 0.476 28 P HA -0.109 nan 4.420 nan 0.000 0.220 28 P C 0.366 177.609 177.300 -0.096 0.000 1.144 28 P CA 1.263 64.213 63.100 -0.250 0.000 0.800 28 P CB 0.065 31.494 31.700 -0.452 0.000 0.772 29 H N -1.623 117.444 119.070 -0.003 0.000 2.539 29 H HA 0.169 4.765 4.556 0.066 0.000 0.269 29 H C 1.008 176.362 175.328 0.042 0.000 0.980 29 H CA 0.074 56.130 56.048 0.014 0.000 1.152 29 H CB 0.320 30.090 29.762 0.014 0.000 1.407 29 H HN -0.038 nan 8.280 nan 0.000 0.564 30 K N 1.079 121.567 120.400 0.147 0.000 2.414 30 K HA 0.208 4.568 4.320 0.067 0.000 0.204 30 K C 0.119 176.767 176.600 0.082 0.000 1.026 30 K CA 0.051 56.400 56.287 0.103 0.000 1.108 30 K CB 0.837 33.394 32.500 0.096 0.000 0.855 30 K HN 0.385 nan 8.250 nan 0.000 0.517 31 I N -3.110 117.519 120.570 0.099 0.000 2.797 31 I HA 0.393 4.603 4.170 0.067 0.000 0.307 31 I C 0.299 176.545 176.117 0.214 0.000 1.033 31 I CA -0.656 60.705 61.300 0.102 0.000 1.071 31 I CB 2.239 40.261 38.000 0.038 0.000 1.255 31 I HN -0.137 nan 8.210 nan 0.000 0.445 32 E N 1.773 122.100 120.200 0.212 0.000 2.753 32 E HA 0.306 4.696 4.350 0.067 0.000 0.218 32 E C 0.112 176.889 176.600 0.296 0.000 0.956 32 E CA -0.272 56.339 56.400 0.351 0.000 1.244 32 E CB 1.262 31.069 29.700 0.178 0.000 1.114 32 E HN 0.996 nan 8.360 nan 0.000 0.530 33 G N -0.285 108.670 108.800 0.259 0.000 2.685 33 G HA2 0.346 4.346 3.960 0.067 0.000 0.298 33 G HA3 0.346 4.346 3.960 0.067 0.000 0.298 33 G C 0.821 175.837 174.900 0.193 0.000 1.277 33 G CA -0.489 44.828 45.100 0.362 0.000 0.986 33 G HN -0.040 nan 8.290 nan 0.000 0.487 34 V N 1.082 121.098 119.914 0.170 0.000 2.295 34 V HA -0.088 4.072 4.120 0.067 0.000 0.246 34 V C -0.164 175.937 176.094 0.012 0.000 1.049 34 V CA 2.234 64.567 62.300 0.056 0.000 1.024 34 V CB -0.918 30.960 31.823 0.091 0.000 0.648 34 V HN 0.518 nan 8.190 nan 0.000 0.447 35 P HA -0.116 nan 4.420 nan 0.000 0.215 35 P C 1.487 178.697 177.300 -0.150 0.000 1.153 35 P CA 1.260 64.255 63.100 -0.174 0.000 0.853 35 P CB 0.029 31.515 31.700 -0.357 0.000 0.788 36 E N -0.720 119.458 120.200 -0.037 0.000 2.051 36 E HA -0.110 4.280 4.350 0.067 0.000 0.192 36 E C 2.138 178.643 176.600 -0.158 0.000 0.991 36 E CA 1.479 57.832 56.400 -0.078 0.000 0.799 36 E CB -1.037 28.678 29.700 0.024 0.000 0.748 36 E HN 0.130 nan 8.360 nan 0.000 0.449 37 S N 0.718 116.335 115.700 -0.139 0.000 2.402 37 S HA -0.078 4.432 4.470 0.067 0.000 0.229 37 S C 1.569 176.032 174.600 -0.230 0.000 1.021 37 S CA 0.634 58.713 58.200 -0.203 0.000 0.974 37 S CB -0.246 62.827 63.200 -0.211 0.000 0.800 37 S HN 0.238 nan 8.310 nan 0.000 0.484 38 N N 1.550 120.119 118.700 -0.219 0.000 2.069 38 N HA -0.078 4.702 4.740 0.067 0.000 0.191 38 N C 1.716 176.957 175.510 -0.447 0.000 1.031 38 N CA 1.151 54.046 53.050 -0.258 0.000 0.852 38 N CB -0.686 37.692 38.487 -0.182 0.000 1.018 38 N HN 0.229 nan 8.380 nan 0.000 0.423 39 V N 0.180 119.727 119.914 -0.611 0.000 2.379 39 V HA -0.108 4.052 4.120 0.067 0.000 0.245 39 V C 2.446 178.322 176.094 -0.363 0.000 1.044 39 V CA 1.435 63.307 62.300 -0.713 0.000 1.036 39 V CB -0.700 30.693 31.823 -0.717 0.000 0.664 39 V HN 0.294 nan 8.190 nan 0.000 0.453 40 S N -0.319 115.236 115.700 -0.242 0.000 2.383 40 S HA -0.228 4.282 4.470 0.067 0.000 0.229 40 S C 2.169 176.736 174.600 -0.055 0.000 1.030 40 S CA 1.599 59.759 58.200 -0.065 0.000 1.002 40 S CB -0.267 62.889 63.200 -0.073 0.000 0.829 40 S HN 0.548 nan 8.310 nan 0.000 0.467 41 R N 0.459 120.859 120.500 -0.167 0.000 2.152 41 R HA -0.039 4.341 4.340 0.067 0.000 0.232 41 R C 1.515 177.783 176.300 -0.053 0.000 1.117 41 R CA 1.446 57.442 56.100 -0.174 0.000 0.981 41 R CB -0.292 29.670 30.300 -0.563 0.000 0.870 41 R HN 0.420 nan 8.270 nan 0.000 0.451 42 D N 0.209 120.559 120.400 -0.084 0.000 2.277 42 D HA -0.033 4.647 4.640 0.067 0.000 0.208 42 D C 1.764 178.053 176.300 -0.018 0.000 0.962 42 D CA 0.893 54.911 54.000 0.028 0.000 0.865 42 D CB 0.259 41.038 40.800 -0.036 0.000 0.939 42 D HN 0.222 nan 8.370 nan 0.000 0.510 43 L N -1.423 119.708 121.223 -0.152 0.000 2.388 43 L HA 0.167 4.547 4.340 0.067 0.000 0.209 43 L C -0.020 176.496 176.870 -0.589 0.000 1.061 43 L CA 0.313 54.912 54.840 -0.401 0.000 0.834 43 L CB 0.321 42.006 42.059 -0.624 0.000 1.029 43 L HN -0.174 nan 8.230 nan 0.000 0.473 44 F N -0.080 119.888 119.950 0.031 0.000 2.529 44 F HA 0.406 4.972 4.527 0.066 0.000 0.320 44 F C 0.002 175.839 175.800 0.061 0.000 1.118 44 F CA -0.841 57.192 58.000 0.055 0.000 0.915 44 F CB 1.658 40.704 39.000 0.076 0.000 1.161 44 F HN -0.194 nan 8.300 nan 0.000 0.445 45 E N 1.952 122.286 120.200 0.223 0.000 2.176 45 E HA 0.616 5.006 4.350 0.067 0.000 0.267 45 E C -0.086 176.687 176.600 0.288 0.000 0.893 45 E CA -0.561 55.991 56.400 0.252 0.000 0.761 45 E CB 1.518 31.388 29.700 0.284 0.000 1.133 45 E HN 0.816 nan 8.360 nan 0.000 0.409 46 G N 2.976 111.960 108.800 0.306 0.000 2.509 46 G HA2 0.133 4.133 3.960 0.067 0.000 0.269 46 G HA3 0.133 4.133 3.960 0.067 0.000 0.269 46 G C 0.878 175.919 174.900 0.235 0.000 1.416 46 G CA -0.488 44.846 45.100 0.390 0.000 1.052 46 G HN 0.602 nan 8.290 nan 0.000 0.542 47 L N -1.330 119.881 121.223 -0.020 0.000 2.017 47 L HA 0.035 4.415 4.340 0.067 0.000 0.208 47 L C 0.544 177.327 176.870 -0.145 0.000 1.073 47 L CA 0.808 55.447 54.840 -0.334 0.000 0.745 47 L CB -0.479 41.135 42.059 -0.743 0.000 0.894 47 L HN 0.113 nan 8.230 nan 0.000 0.432 48 L N -1.269 119.888 121.223 -0.109 0.000 2.301 48 L HA 0.544 4.924 4.340 0.067 0.000 0.264 48 L C -0.264 176.672 176.870 0.109 0.000 1.016 48 L CA -0.481 54.346 54.840 -0.021 0.000 0.821 48 L CB 1.927 43.917 42.059 -0.114 0.000 1.346 48 L HN -0.030 nan 8.230 nan 0.000 0.429 49 I N -3.201 117.461 120.570 0.154 0.000 3.145 49 I HA 0.690 4.900 4.170 0.067 0.000 0.313 49 I C -0.483 175.732 176.117 0.165 0.000 1.122 49 I CA -0.737 60.660 61.300 0.162 0.000 0.987 49 I CB 2.241 40.215 38.000 -0.044 0.000 1.236 49 I HN 0.346 nan 8.210 nan 0.000 0.453 50 S N 1.892 117.736 115.700 0.240 0.000 2.565 50 S HA 0.221 4.731 4.470 0.067 0.000 0.274 50 S C -0.442 174.228 174.600 0.116 0.000 1.309 50 S CA -0.621 57.718 58.200 0.231 0.000 1.043 50 S CB 0.781 64.171 63.200 0.317 0.000 0.939 50 S HN 0.800 nan 8.310 nan 0.000 0.504 51 D N 0.729 121.214 120.400 0.142 0.000 2.376 51 D HA 0.035 4.715 4.640 0.067 0.000 0.268 51 D C 1.547 177.912 176.300 0.108 0.000 1.252 51 D CA -0.592 53.477 54.000 0.115 0.000 1.041 51 D CB -0.337 40.577 40.800 0.190 0.000 1.109 51 D HN 0.266 nan 8.370 nan 0.000 0.552 52 V N -3.112 116.864 119.914 0.103 0.000 3.141 52 V HA -0.024 4.136 4.120 0.067 0.000 0.265 52 V C 1.289 177.397 176.094 0.022 0.000 1.126 52 V CA 1.295 63.649 62.300 0.091 0.000 1.141 52 V CB -1.209 30.670 31.823 0.093 0.000 0.743 52 V HN 0.516 nan 8.190 nan 0.000 0.492 53 E N 0.528 120.706 120.200 -0.037 0.000 2.498 53 E HA 0.401 4.791 4.350 0.067 0.000 0.203 53 E C 1.595 178.023 176.600 -0.287 0.000 1.013 53 E CA 0.455 56.754 56.400 -0.169 0.000 0.927 53 E CB 0.781 30.374 29.700 -0.178 0.000 1.012 53 E HN 0.725 nan 8.360 nan 0.000 0.482 54 G N 1.680 110.385 108.800 -0.157 0.000 2.176 54 G HA2 -0.242 3.758 3.960 0.067 0.000 0.232 54 G HA3 -0.242 3.758 3.960 0.067 0.000 0.232 54 G C -0.162 174.719 174.900 -0.031 0.000 0.986 54 G CA -0.153 44.906 45.100 -0.068 0.000 0.643 54 G HN 0.418 nan 8.290 nan 0.000 0.522 55 H N 1.579 120.743 119.070 0.156 0.000 2.722 55 H HA 0.421 4.998 4.556 0.035 0.000 0.328 55 H C -2.202 173.259 175.328 0.223 0.000 1.067 55 H CA -1.348 54.812 56.048 0.187 0.000 1.447 55 H CB 0.708 30.577 29.762 0.179 0.000 1.469 55 H HN 0.116 nan 8.280 nan 0.000 0.544 56 P HA 0.001 nan 4.420 nan 0.000 0.263 56 P C -0.694 176.856 177.300 0.416 0.000 1.195 56 P CA 0.554 63.876 63.100 0.369 0.000 0.762 56 P CB 0.803 32.789 31.700 0.476 0.000 0.799 57 S N 3.978 119.893 115.700 0.359 0.000 2.651 57 S HA 0.579 5.089 4.470 0.067 0.000 0.279 57 S C -2.807 172.045 174.600 0.420 0.000 1.148 57 S CA -1.551 56.886 58.200 0.396 0.000 0.837 57 S CB 1.267 64.636 63.200 0.282 0.000 1.138 57 S HN 0.186 nan 8.310 nan 0.000 0.478 58 P HA 0.236 nan 4.420 nan 0.000 0.265 58 P C 0.008 177.502 177.300 0.324 0.000 1.193 58 P CA 0.324 63.703 63.100 0.465 0.000 0.765 58 P CB 0.415 32.318 31.700 0.338 0.000 0.823 59 G N 1.325 110.276 108.800 0.250 0.000 3.110 59 G HA2 0.109 4.109 3.960 0.067 0.000 0.207 59 G HA3 0.109 4.109 3.960 0.067 0.000 0.207 59 G C 0.972 175.982 174.900 0.183 0.000 1.841 59 G CA -0.221 45.052 45.100 0.288 0.000 0.751 59 G HN 0.272 nan 8.290 nan 0.000 0.771 60 V N 1.890 121.885 119.914 0.136 0.000 2.548 60 V HA 0.203 4.363 4.120 0.067 0.000 0.249 60 V C 1.798 177.850 176.094 -0.071 0.000 1.055 60 V CA 1.292 63.596 62.300 0.007 0.000 1.065 60 V CB -0.652 31.251 31.823 0.134 0.000 0.681 60 V HN 0.599 nan 8.190 nan 0.000 0.462 61 A N 0.879 123.697 122.820 -0.003 0.000 2.362 61 A HA 0.291 4.651 4.320 0.067 0.000 0.276 61 A C 1.244 178.980 177.584 0.253 0.000 1.153 61 A CA -0.084 52.048 52.037 0.159 0.000 0.813 61 A CB 0.163 19.353 19.000 0.317 0.000 1.081 61 A HN 0.635 nan 8.150 nan 0.000 0.507 62 E N 2.645 122.938 120.200 0.156 0.000 2.250 62 E HA 0.051 4.441 4.350 0.067 0.000 0.192 62 E C 0.474 177.149 176.600 0.125 0.000 0.986 62 E CA 0.643 57.089 56.400 0.077 0.000 0.849 62 E CB 0.033 29.681 29.700 -0.087 0.000 0.797 62 E HN 0.649 nan 8.360 nan 0.000 0.482 63 K N -0.137 120.407 120.400 0.240 0.000 2.575 63 K HA 0.394 4.754 4.320 0.067 0.000 0.279 63 K C -2.085 174.736 176.600 0.368 0.000 0.969 63 K CA -0.925 55.375 56.287 0.021 0.000 0.868 63 K CB 1.532 33.970 32.500 -0.104 0.000 1.457 63 K HN 0.161 nan 8.250 nan 0.000 0.426 64 W N 0.297 121.685 121.300 0.147 0.000 3.137 64 W HA 0.644 5.340 4.660 0.059 0.000 0.324 64 W C -1.530 174.964 176.519 -0.042 0.000 1.253 64 W CA -0.596 56.755 57.345 0.010 0.000 1.183 64 W CB 0.983 30.377 29.460 -0.110 0.000 1.424 64 W HN 0.644 nan 8.180 nan 0.000 0.566 65 E N 1.170 121.402 120.200 0.052 0.000 2.433 65 E HA 0.520 4.910 4.350 0.067 0.000 0.273 65 E C -1.211 175.239 176.600 -0.250 0.000 0.950 65 E CA -1.170 55.177 56.400 -0.088 0.000 0.796 65 E CB 2.039 31.679 29.700 -0.100 0.000 1.330 65 E HN 0.528 nan 8.360 nan 0.000 0.455 66 N N -0.768 117.660 118.700 -0.454 0.000 2.262 66 N HA 0.398 5.178 4.740 0.067 0.000 0.295 66 N C -1.518 173.632 175.510 -0.600 0.000 1.161 66 N CA -1.095 51.451 53.050 -0.840 0.000 0.767 66 N CB 1.808 39.260 38.487 -1.725 0.000 1.499 66 N HN 0.283 nan 8.380 nan 0.000 0.476 67 K N 1.046 121.118 120.400 -0.546 0.000 2.425 67 K HA 0.237 4.597 4.320 0.067 0.000 0.259 67 K C -0.934 175.426 176.600 -0.399 0.000 0.978 67 K CA -0.382 55.670 56.287 -0.392 0.000 0.883 67 K CB 0.339 32.685 32.500 -0.255 0.000 1.110 67 K HN 0.662 nan 8.250 nan 0.000 0.436 68 D N 4.245 124.363 120.400 -0.470 0.000 2.911 68 D HA -0.223 4.457 4.640 0.067 0.000 0.227 68 D C -0.427 175.692 176.300 -0.301 0.000 1.164 68 D CA 1.371 55.126 54.000 -0.408 0.000 0.782 68 D CB -1.226 39.467 40.800 -0.179 0.000 1.094 68 D HN 0.773 nan 8.370 nan 0.000 0.425 69 F N -2.197 117.626 119.950 -0.213 0.000 3.069 69 F HA -0.320 4.246 4.527 0.066 0.000 0.285 69 F C 1.588 177.466 175.800 0.131 0.000 0.827 69 F CA 1.442 59.407 58.000 -0.058 0.000 1.108 69 F CB -2.167 36.940 39.000 0.179 0.000 1.252 69 F HN 0.221 nan 8.300 nan 0.000 0.483 70 K N -1.149 119.275 120.400 0.041 0.000 2.462 70 K HA 0.400 4.760 4.320 0.067 0.000 0.201 70 K C 0.140 176.774 176.600 0.057 0.000 1.268 70 K CA 0.564 56.911 56.287 0.100 0.000 0.933 70 K CB 1.239 33.755 32.500 0.026 0.000 1.162 70 K HN -0.005 nan 8.250 nan 0.000 0.527 71 V N 1.869 121.703 119.914 -0.133 0.000 2.378 71 V HA 0.276 4.436 4.120 0.067 0.000 0.288 71 V C -1.486 174.468 176.094 -0.233 0.000 1.016 71 V CA -0.707 61.538 62.300 -0.093 0.000 0.840 71 V CB 0.755 32.512 31.823 -0.110 0.000 0.994 71 V HN 0.162 nan 8.190 nan 0.000 0.431 72 W N 2.426 123.664 121.300 -0.104 0.000 2.475 72 W HA 0.649 5.348 4.660 0.065 0.000 0.317 72 W C 0.170 176.483 176.519 -0.343 0.000 1.046 72 W CA -0.448 56.797 57.345 -0.166 0.000 1.215 72 W CB 1.957 31.461 29.460 0.072 0.000 1.335 72 W HN 0.369 nan 8.180 nan 0.000 0.471 73 T N 4.257 118.612 114.554 -0.332 0.000 2.791 73 T HA 0.479 4.869 4.350 0.067 0.000 0.288 73 T C -1.097 173.255 174.700 -0.579 0.000 0.999 73 T CA -0.506 61.372 62.100 -0.369 0.000 0.952 73 T CB 0.233 68.948 68.868 -0.254 0.000 0.938 73 T HN -0.026 nan 8.240 nan 0.000 0.444 74 F N 2.988 122.874 119.950 -0.107 0.000 2.411 74 F HA 0.317 4.882 4.527 0.064 0.000 0.352 74 F C 0.970 176.644 175.800 -0.210 0.000 1.123 74 F CA -1.005 56.977 58.000 -0.029 0.000 1.044 74 F CB 0.964 39.993 39.000 0.050 0.000 1.135 74 F HN 0.506 nan 8.300 nan 0.000 0.461 75 H N 5.540 124.778 119.070 0.279 0.000 2.761 75 H HA 0.285 4.880 4.556 0.065 0.000 0.284 75 H C -0.107 175.305 175.328 0.140 0.000 1.105 75 H CA -0.301 55.845 56.048 0.164 0.000 1.352 75 H CB 0.635 30.448 29.762 0.085 0.000 1.423 75 H HN 0.457 nan 8.280 nan 0.000 0.464 76 L N 4.047 125.380 121.223 0.184 0.000 2.380 76 L HA 0.226 4.606 4.340 0.067 0.000 0.273 76 L C 1.218 178.097 176.870 0.014 0.000 1.138 76 L CA -0.608 54.290 54.840 0.097 0.000 0.832 76 L CB 0.617 42.751 42.059 0.124 0.000 1.124 76 L HN 0.487 nan 8.230 nan 0.000 0.454 77 R N 2.124 122.551 120.500 -0.120 0.000 2.570 77 R HA 0.022 4.402 4.340 0.067 0.000 0.277 77 R C 0.219 176.384 176.300 -0.225 0.000 1.039 77 R CA -0.200 55.759 56.100 -0.234 0.000 1.065 77 R CB 0.595 30.621 30.300 -0.456 0.000 0.964 77 R HN 0.657 nan 8.270 nan 0.000 0.428 78 E N 1.455 121.477 120.200 -0.298 0.000 2.268 78 E HA -0.167 4.223 4.350 0.067 0.000 0.195 78 E C 0.512 177.021 176.600 -0.151 0.000 0.995 78 E CA 1.156 57.317 56.400 -0.399 0.000 0.836 78 E CB 0.023 29.492 29.700 -0.386 0.000 0.763 78 E HN 0.752 nan 8.360 nan 0.000 0.491 79 N N 0.573 119.211 118.700 -0.103 0.000 2.276 79 N HA 0.063 4.843 4.740 0.067 0.000 0.212 79 N C -0.312 175.221 175.510 0.038 0.000 1.127 79 N CA -0.051 52.995 53.050 -0.008 0.000 0.834 79 N CB 0.235 38.731 38.487 0.015 0.000 1.014 79 N HN -0.090 nan 8.380 nan 0.000 0.491 80 A N 0.746 123.560 122.820 -0.010 0.000 2.454 80 A HA 0.420 4.780 4.320 0.067 0.000 0.260 80 A C 0.015 177.642 177.584 0.072 0.000 1.106 80 A CA -0.067 51.994 52.037 0.040 0.000 0.780 80 A CB 0.267 19.246 19.000 -0.035 0.000 1.044 80 A HN 0.348 nan 8.150 nan 0.000 0.498 81 K N 1.388 121.843 120.400 0.092 0.000 2.435 81 K HA 0.419 4.779 4.320 0.067 0.000 0.251 81 K C -1.231 175.402 176.600 0.055 0.000 0.954 81 K CA -0.510 55.836 56.287 0.099 0.000 0.820 81 K CB 1.636 34.229 32.500 0.154 0.000 1.292 81 K HN 0.768 nan 8.250 nan 0.000 0.436 82 W N 0.366 121.752 121.300 0.143 0.000 2.089 82 W HA 0.028 4.730 4.660 0.070 0.000 0.362 82 W C 1.682 178.264 176.519 0.105 0.000 1.362 82 W CA -0.065 57.356 57.345 0.127 0.000 1.460 82 W CB 0.522 30.048 29.460 0.109 0.000 1.204 82 W HN 0.708 nan 8.180 nan 0.000 0.657 83 S N -0.520 115.404 115.700 0.374 0.000 2.515 83 S HA -0.199 4.311 4.470 0.067 0.000 0.231 83 S C 0.853 175.560 174.600 0.179 0.000 0.987 83 S CA 1.250 59.578 58.200 0.213 0.000 0.936 83 S CB -0.490 62.806 63.200 0.159 0.000 0.766 83 S HN 0.597 nan 8.310 nan 0.000 0.528 84 D N 0.156 120.681 120.400 0.209 0.000 2.325 84 D HA 0.299 4.979 4.640 0.067 0.000 0.225 84 D C 1.363 177.749 176.300 0.144 0.000 1.096 84 D CA 0.412 54.498 54.000 0.143 0.000 0.844 84 D CB -0.491 40.374 40.800 0.110 0.000 0.925 84 D HN 0.473 nan 8.370 nan 0.000 0.513 85 G N 0.292 109.197 108.800 0.175 0.000 2.225 85 G HA2 -0.293 3.707 3.960 0.067 0.000 0.254 85 G HA3 -0.293 3.707 3.960 0.067 0.000 0.254 85 G C 0.566 175.574 174.900 0.180 0.000 0.988 85 G CA 0.514 45.707 45.100 0.155 0.000 0.625 85 G HN 0.812 nan 8.290 nan 0.000 0.527 86 T N 0.078 114.769 114.554 0.228 0.000 2.899 86 T HA 0.582 4.972 4.350 0.067 0.000 0.295 86 T C -2.281 172.624 174.700 0.342 0.000 1.033 86 T CA -1.259 60.987 62.100 0.243 0.000 1.084 86 T CB 2.025 71.005 68.868 0.187 0.000 0.979 86 T HN 0.101 nan 8.240 nan 0.000 0.532 87 P HA 0.252 nan 4.420 nan 0.000 0.271 87 P C -0.670 176.832 177.300 0.337 0.000 1.216 87 P CA -0.538 62.721 63.100 0.264 0.000 0.776 87 P CB 0.462 32.301 31.700 0.232 0.000 0.881 88 V N 3.359 123.368 119.914 0.158 0.000 2.461 88 V HA 0.363 4.523 4.120 0.067 0.000 0.275 88 V C 0.849 177.056 176.094 0.188 0.000 1.047 88 V CA 0.154 62.496 62.300 0.070 0.000 0.955 88 V CB 0.587 32.276 31.823 -0.223 0.000 0.988 88 V HN 0.722 nan 8.190 nan 0.000 0.471 89 T N 1.789 116.479 114.554 0.226 0.000 2.910 89 T HA 0.679 5.069 4.350 0.067 0.000 0.287 89 T C 1.063 175.840 174.700 0.127 0.000 1.050 89 T CA -0.068 62.116 62.100 0.140 0.000 1.011 89 T CB 2.004 70.956 68.868 0.140 0.000 1.195 89 T HN 0.600 nan 8.240 nan 0.000 0.540 90 A N -0.072 122.728 122.820 -0.034 0.000 2.019 90 A HA -0.067 4.293 4.320 0.067 0.000 0.219 90 A C 2.085 179.627 177.584 -0.070 0.000 1.164 90 A CA 1.226 53.239 52.037 -0.040 0.000 0.644 90 A CB -1.287 17.686 19.000 -0.045 0.000 0.805 90 A HN 0.948 nan 8.150 nan 0.000 0.449 91 H N 0.411 119.562 119.070 0.135 0.000 2.421 91 H HA -0.110 4.486 4.556 0.067 0.000 0.298 91 H C 1.307 176.711 175.328 0.126 0.000 1.087 91 H CA 1.484 57.607 56.048 0.126 0.000 1.330 91 H CB -0.276 29.534 29.762 0.080 0.000 1.388 91 H HN 0.494 nan 8.280 nan 0.000 0.526 92 D N 0.513 121.029 120.400 0.193 0.000 2.117 92 D HA -0.124 4.556 4.640 0.067 0.000 0.197 92 D C 2.051 178.323 176.300 -0.046 0.000 0.987 92 D CA 0.828 54.901 54.000 0.122 0.000 0.829 92 D CB -0.453 40.456 40.800 0.180 0.000 0.961 92 D HN 0.284 nan 8.370 nan 0.000 0.460 93 F N 0.724 120.544 119.950 -0.217 0.000 2.186 93 F HA -0.125 4.442 4.527 0.066 0.000 0.299 93 F C 2.534 178.095 175.800 -0.398 0.000 1.090 93 F CA 0.365 57.985 58.000 -0.635 0.000 1.307 93 F CB -0.511 37.438 39.000 -1.751 0.000 1.019 93 F HN -0.186 nan 8.300 nan 0.000 0.489 94 V N -0.664 119.315 119.914 0.108 0.000 2.295 94 V HA -0.334 3.826 4.120 0.067 0.000 0.246 94 V C 2.086 178.337 176.094 0.261 0.000 1.049 94 V CA 2.039 64.523 62.300 0.307 0.000 1.024 94 V CB -0.838 31.180 31.823 0.326 0.000 0.648 94 V HN 0.419 nan 8.190 nan 0.000 0.447 95 Y N 1.340 121.718 120.300 0.130 0.000 2.128 95 Y HA -0.259 4.330 4.550 0.066 0.000 0.284 95 Y C 2.724 178.708 175.900 0.141 0.000 1.154 95 Y CA 2.056 60.219 58.100 0.105 0.000 1.149 95 Y CB -0.454 38.037 38.460 0.050 0.000 0.976 95 Y HN 0.219 nan 8.280 nan 0.000 0.505 96 S N -0.371 115.401 115.700 0.120 0.000 2.356 96 S HA -0.202 4.308 4.470 0.067 0.000 0.223 96 S C 1.533 176.299 174.600 0.276 0.000 1.032 96 S CA 1.477 59.779 58.200 0.170 0.000 1.005 96 S CB -0.699 62.653 63.200 0.252 0.000 0.867 96 S HN 0.649 nan 8.310 nan 0.000 0.449 97 W N 2.207 123.541 121.300 0.058 0.000 2.402 97 W HA 0.038 4.736 4.660 0.064 0.000 0.286 97 W C 2.435 178.929 176.519 -0.042 0.000 1.221 97 W CA 0.042 57.428 57.345 0.067 0.000 1.257 97 W CB -1.098 28.506 29.460 0.241 0.000 1.120 97 W HN 0.417 nan 8.180 nan 0.000 0.551 98 Q N -0.243 119.648 119.800 0.152 0.000 2.119 98 Q HA -0.171 4.209 4.340 0.067 0.000 0.201 98 Q C 2.288 178.207 176.000 -0.135 0.000 0.972 98 Q CA 1.517 57.332 55.803 0.019 0.000 0.847 98 Q CB -0.386 28.360 28.738 0.014 0.000 0.903 98 Q HN 0.271 nan 8.270 nan 0.000 0.433 99 R N 0.533 120.855 120.500 -0.296 0.000 2.092 99 R HA -0.151 4.228 4.340 0.067 0.000 0.231 99 R C 2.178 178.213 176.300 -0.442 0.000 1.119 99 R CA 0.823 56.700 56.100 -0.372 0.000 0.970 99 R CB -0.178 29.849 30.300 -0.456 0.000 0.864 99 R HN 0.214 nan 8.270 nan 0.000 0.440 100 L N 0.726 121.562 121.223 -0.646 0.000 2.042 100 L HA -0.074 4.306 4.340 0.067 0.000 0.210 100 L C 2.205 178.918 176.870 -0.262 0.000 1.076 100 L CA 2.244 56.718 54.840 -0.610 0.000 0.749 100 L CB -0.667 41.090 42.059 -0.503 0.000 0.893 100 L HN 0.244 nan 8.230 nan 0.000 0.432 101 A N -1.397 121.329 122.820 -0.157 0.000 1.968 101 A HA -0.133 4.227 4.320 0.067 0.000 0.217 101 A C 1.063 178.604 177.584 -0.073 0.000 1.169 101 A CA 0.758 52.745 52.037 -0.083 0.000 0.638 101 A CB -0.781 18.205 19.000 -0.022 0.000 0.812 101 A HN 0.515 nan 8.150 nan 0.000 0.446 102 D N 0.049 120.398 120.400 -0.085 0.000 2.434 102 D HA 0.101 4.781 4.640 0.067 0.000 0.252 102 D C -1.516 174.752 176.300 -0.053 0.000 1.185 102 D CA -1.781 52.183 54.000 -0.059 0.000 0.886 102 D CB 1.067 41.827 40.800 -0.067 0.000 1.148 102 D HN 0.062 nan 8.370 nan 0.000 0.483 103 P HA -0.112 nan 4.420 nan 0.000 0.219 103 P C 0.666 177.952 177.300 -0.023 0.000 1.146 103 P CA 1.088 64.171 63.100 -0.029 0.000 0.808 103 P CB 0.125 31.814 31.700 -0.018 0.000 0.779 104 N N -1.097 117.593 118.700 -0.017 0.000 2.289 104 N HA -0.091 4.689 4.740 0.067 0.000 0.184 104 N C 1.301 176.809 175.510 -0.004 0.000 1.016 104 N CA 1.189 54.234 53.050 -0.007 0.000 0.872 104 N CB -0.408 38.078 38.487 -0.000 0.000 0.973 104 N HN 0.155 nan 8.380 nan 0.000 0.433 105 T N 0.257 114.801 114.554 -0.017 0.000 2.985 105 T HA 0.092 4.482 4.350 0.067 0.000 0.266 105 T C 1.027 175.725 174.700 -0.003 0.000 1.076 105 T CA 0.686 62.784 62.100 -0.003 0.000 1.135 105 T CB -0.176 68.668 68.868 -0.040 0.000 0.890 105 T HN 0.371 nan 8.240 nan 0.000 0.480 106 A N 1.829 124.634 122.820 -0.025 0.000 2.640 106 A HA -0.146 4.214 4.320 0.067 0.000 0.300 106 A C 0.910 178.466 177.584 -0.047 0.000 1.499 106 A CA 0.646 52.660 52.037 -0.039 0.000 0.759 106 A CB -2.194 16.785 19.000 -0.036 0.000 1.048 106 A HN 0.505 nan 8.150 nan 0.000 0.450 107 S N 0.383 116.060 115.700 -0.038 0.000 2.564 107 S HA 0.479 4.989 4.470 0.067 0.000 0.278 107 S C -0.135 174.433 174.600 -0.053 0.000 1.333 107 S CA -0.647 57.546 58.200 -0.012 0.000 1.048 107 S CB 0.661 63.865 63.200 0.006 0.000 0.900 107 S HN 0.450 nan 8.310 nan 0.000 0.505 108 P HA -0.033 nan 4.420 nan 0.000 0.226 108 P C 0.049 177.269 177.300 -0.133 0.000 1.153 108 P CA 0.997 64.001 63.100 -0.160 0.000 0.777 108 P CB -0.047 31.556 31.700 -0.162 0.000 0.794 109 Y N -0.607 119.691 120.300 -0.002 0.000 2.658 109 Y HA 0.451 5.042 4.550 0.068 0.000 0.276 109 Y C 2.249 178.104 175.900 -0.075 0.000 1.167 109 Y CA -0.353 57.745 58.100 -0.003 0.000 1.230 109 Y CB -0.532 37.941 38.460 0.022 0.000 1.144 109 Y HN -0.064 nan 8.280 nan 0.000 0.529 110 A N -0.675 122.150 122.820 0.007 0.000 1.948 110 A HA -0.206 4.154 4.320 0.067 0.000 0.220 110 A C 2.302 179.819 177.584 -0.111 0.000 1.177 110 A CA 2.276 54.277 52.037 -0.060 0.000 0.636 110 A CB -0.654 18.304 19.000 -0.070 0.000 0.815 110 A HN 0.324 nan 8.150 nan 0.000 0.449 111 S N -1.886 113.711 115.700 -0.172 0.000 2.555 111 S HA -0.055 4.455 4.470 0.067 0.000 0.230 111 S C 1.445 175.539 174.600 -0.843 0.000 0.978 111 S CA 0.577 58.551 58.200 -0.376 0.000 0.934 111 S CB -0.500 62.521 63.200 -0.298 0.000 0.766 111 S HN 0.636 nan 8.310 nan 0.000 0.533 112 Y N 2.202 122.094 120.300 -0.681 0.000 2.274 112 Y HA -0.049 4.540 4.550 0.065 0.000 0.290 112 Y C 1.659 177.308 175.900 -0.419 0.000 1.145 112 Y CA 1.030 58.764 58.100 -0.611 0.000 1.203 112 Y CB -0.290 38.036 38.460 -0.223 0.000 0.984 112 Y HN 0.228 nan 8.280 nan 0.000 0.533 113 L N -0.690 120.379 121.223 -0.258 0.000 2.291 113 L HA -0.189 4.191 4.340 0.067 0.000 0.214 113 L C 2.181 178.926 176.870 -0.208 0.000 1.120 113 L CA 0.951 55.667 54.840 -0.207 0.000 0.799 113 L CB -0.424 41.561 42.059 -0.125 0.000 0.925 113 L HN 0.254 nan 8.230 nan 0.000 0.446 114 Q N -0.979 118.663 119.800 -0.263 0.000 2.083 114 Q HA -0.155 4.225 4.340 0.067 0.000 0.198 114 Q C 2.105 177.898 176.000 -0.345 0.000 0.969 114 Q CA 1.226 56.886 55.803 -0.239 0.000 0.838 114 Q CB -0.078 28.587 28.738 -0.121 0.000 0.900 114 Q HN 0.426 nan 8.270 nan 0.000 0.436 115 Y N -0.079 120.034 120.300 -0.312 0.000 2.224 115 Y HA -0.072 4.517 4.550 0.066 0.000 0.289 115 Y C 2.379 178.059 175.900 -0.366 0.000 1.146 115 Y CA 1.118 59.040 58.100 -0.298 0.000 1.182 115 Y CB -1.062 37.286 38.460 -0.188 0.000 0.983 115 Y HN 0.137 nan 8.280 nan 0.000 0.524 116 G N -2.435 106.245 108.800 -0.200 0.000 2.880 116 G HA2 -0.043 3.957 3.960 0.067 0.000 0.209 116 G HA3 -0.043 3.957 3.960 0.067 0.000 0.209 116 G C -0.309 174.568 174.900 -0.039 0.000 1.157 116 G CA 0.303 45.399 45.100 -0.006 0.000 0.779 116 G HN 0.656 nan 8.290 nan 0.000 0.539 117 H N -1.593 117.476 119.070 -0.003 0.000 2.839 117 H HA -0.135 4.461 4.556 0.066 0.000 0.298 117 H C 0.032 175.331 175.328 -0.048 0.000 1.224 117 H CA -0.083 55.954 56.048 -0.018 0.000 1.144 117 H CB -2.065 27.684 29.762 -0.021 0.000 1.372 117 H HN 0.307 nan 8.280 nan 0.000 0.408 118 I N 0.846 121.424 120.570 0.013 0.000 2.710 118 I HA 0.133 4.343 4.170 0.067 0.000 0.286 118 I C 1.269 177.419 176.117 0.056 0.000 1.181 118 I CA 0.942 62.266 61.300 0.041 0.000 1.430 118 I CB 0.447 38.521 38.000 0.124 0.000 1.367 118 I HN 0.489 nan 8.210 nan 0.000 0.577 119 A N 5.599 128.449 122.820 0.050 0.000 2.531 119 A HA 0.132 4.492 4.320 0.067 0.000 0.236 119 A C 1.090 178.704 177.584 0.051 0.000 1.062 119 A CA 0.040 52.105 52.037 0.048 0.000 0.760 119 A CB -0.254 18.767 19.000 0.034 0.000 0.995 119 A HN 0.907 nan 8.150 nan 0.000 0.501 120 N N -0.616 118.111 118.700 0.045 0.000 2.863 120 N HA -0.219 4.561 4.740 0.067 0.000 0.245 120 N C 0.556 176.087 175.510 0.036 0.000 1.001 120 N CA 1.194 54.267 53.050 0.039 0.000 0.901 120 N CB -1.378 37.132 38.487 0.038 0.000 1.124 120 N HN 0.780 nan 8.380 nan 0.000 0.582 121 I N 1.551 122.142 120.570 0.035 0.000 2.286 121 I HA -0.160 4.050 4.170 0.067 0.000 0.248 121 I C 1.677 177.800 176.117 0.011 0.000 1.115 121 I CA 1.746 63.056 61.300 0.018 0.000 1.392 121 I CB -0.100 37.900 38.000 -0.002 0.000 1.065 121 I HN 0.042 nan 8.210 nan 0.000 0.418 122 D N 0.742 121.155 120.400 0.021 0.000 2.092 122 D HA -0.195 4.485 4.640 0.067 0.000 0.193 122 D C 1.841 178.151 176.300 0.017 0.000 0.994 122 D CA 1.616 55.629 54.000 0.021 0.000 0.828 122 D CB -0.465 40.356 40.800 0.036 0.000 0.963 122 D HN 0.355 nan 8.370 nan 0.000 0.450 123 D N 0.043 120.455 120.400 0.020 0.000 2.149 123 D HA -0.091 4.589 4.640 0.067 0.000 0.198 123 D C 2.243 178.550 176.300 0.013 0.000 0.990 123 D CA 0.377 54.387 54.000 0.017 0.000 0.839 123 D CB -0.241 40.571 40.800 0.019 0.000 0.948 123 D HN 0.275 nan 8.370 nan 0.000 0.460 124 I N 0.400 120.977 120.570 0.012 0.000 2.202 124 I HA -0.213 3.997 4.170 0.067 0.000 0.242 124 I C 2.338 178.454 176.117 -0.002 0.000 1.091 124 I CA 0.706 62.011 61.300 0.008 0.000 1.368 124 I CB -0.117 37.890 38.000 0.010 0.000 1.058 124 I HN -0.041 nan 8.210 nan 0.000 0.410 125 I N 0.857 121.423 120.570 -0.006 0.000 2.264 125 I HA -0.290 3.920 4.170 0.067 0.000 0.248 125 I C 2.455 178.568 176.117 -0.006 0.000 1.111 125 I CA 1.378 62.670 61.300 -0.013 0.000 1.382 125 I CB -0.392 37.597 38.000 -0.018 0.000 1.060 125 I HN 0.199 nan 8.210 nan 0.000 0.418 126 A N 0.198 123.018 122.820 0.000 0.000 2.235 126 A HA 0.252 4.612 4.320 0.067 0.000 0.208 126 A C 1.881 179.467 177.584 0.003 0.000 1.172 126 A CA 0.791 52.830 52.037 0.003 0.000 0.786 126 A CB -0.685 18.320 19.000 0.008 0.000 0.804 126 A HN 0.589 nan 8.150 nan 0.000 0.479 127 G N -0.357 108.444 108.800 0.002 0.000 2.155 127 G HA2 -0.324 3.676 3.960 0.067 0.000 0.257 127 G HA3 -0.324 3.676 3.960 0.067 0.000 0.257 127 G C 0.891 175.795 174.900 0.006 0.000 0.983 127 G CA 0.893 45.995 45.100 0.003 0.000 0.676 127 G HN 0.582 nan 8.290 nan 0.000 0.528 128 K N -0.491 119.914 120.400 0.008 0.000 2.243 128 K HA 0.111 4.471 4.320 0.067 0.000 0.201 128 K C 1.021 177.628 176.600 0.012 0.000 1.051 128 K CA 0.818 57.111 56.287 0.010 0.000 0.970 128 K CB 0.201 32.708 32.500 0.011 0.000 0.755 128 K HN 0.362 nan 8.250 nan 0.000 0.465 129 K N 0.928 121.336 120.400 0.013 0.000 2.426 129 K HA 0.299 4.659 4.320 0.067 0.000 0.251 129 K C -2.769 173.840 176.600 0.015 0.000 0.941 129 K CA -2.286 54.010 56.287 0.016 0.000 0.808 129 K CB 2.110 34.622 32.500 0.019 0.000 1.265 129 K HN -0.180 nan 8.250 nan 0.000 0.432 130 P HA 0.008 nan 4.420 nan 0.000 0.272 130 P C -0.038 177.276 177.300 0.022 0.000 1.223 130 P CA -0.063 63.048 63.100 0.018 0.000 0.784 130 P CB 1.050 32.763 31.700 0.022 0.000 0.923 131 A N 2.400 125.231 122.820 0.018 0.000 2.024 131 A HA -0.146 4.214 4.320 0.067 0.000 0.220 131 A C 1.809 179.419 177.584 0.043 0.000 1.164 131 A CA 2.177 54.226 52.037 0.022 0.000 0.643 131 A CB -1.855 17.146 19.000 0.001 0.000 0.806 131 A HN 0.683 nan 8.150 nan 0.000 0.451 132 T N -2.985 111.597 114.554 0.047 0.000 3.163 132 T HA -0.013 4.377 4.350 0.067 0.000 0.260 132 T C 0.558 175.293 174.700 0.059 0.000 1.156 132 T CA 1.177 63.314 62.100 0.062 0.000 1.072 132 T CB -0.244 68.659 68.868 0.059 0.000 0.937 132 T HN 0.313 nan 8.240 nan 0.000 0.528 133 D N 0.355 120.785 120.400 0.049 0.000 2.339 133 D HA 0.244 4.924 4.640 0.067 0.000 0.217 133 D C 0.371 176.704 176.300 0.054 0.000 1.050 133 D CA -0.289 53.738 54.000 0.046 0.000 0.856 133 D CB -0.162 40.659 40.800 0.035 0.000 0.922 133 D HN 0.335 nan 8.370 nan 0.000 0.518 134 L N 0.729 121.994 121.223 0.071 0.000 2.485 134 L HA 0.259 4.639 4.340 0.067 0.000 0.275 134 L C 1.222 178.146 176.870 0.091 0.000 1.207 134 L CA 0.180 55.075 54.840 0.092 0.000 0.855 134 L CB 0.777 42.915 42.059 0.132 0.000 1.114 134 L HN 0.037 nan 8.230 nan 0.000 0.485 135 G N 5.510 114.360 108.800 0.084 0.000 3.180 135 G HA2 0.412 4.412 3.960 0.067 0.000 0.252 135 G HA3 0.412 4.412 3.960 0.067 0.000 0.252 135 G C -0.484 174.435 174.900 0.031 0.000 0.871 135 G CA 0.406 45.537 45.100 0.052 0.000 1.979 135 G HN 0.775 nan 8.290 nan 0.000 0.624 136 V N -1.746 118.182 119.914 0.024 0.000 2.789 136 V HA 0.954 5.114 4.120 0.067 0.000 0.311 136 V C -0.715 175.344 176.094 -0.059 0.000 1.073 136 V CA -1.426 60.810 62.300 -0.106 0.000 0.921 136 V CB 2.026 33.838 31.823 -0.020 0.000 1.009 136 V HN 0.548 nan 8.190 nan 0.000 0.426 137 K N 2.904 123.206 120.400 -0.162 0.000 2.532 137 K HA 0.903 5.263 4.320 0.067 0.000 0.265 137 K C -0.969 175.638 176.600 0.011 0.000 0.948 137 K CA -0.525 55.755 56.287 -0.012 0.000 0.842 137 K CB 2.504 35.000 32.500 -0.008 0.000 1.392 137 K HN 1.323 nan 8.250 nan 0.000 0.436 138 A N 3.141 126.016 122.820 0.093 0.000 2.260 138 A HA 0.365 4.725 4.320 0.067 0.000 0.312 138 A C 0.647 178.247 177.584 0.026 0.000 1.321 138 A CA -0.922 51.131 52.037 0.026 0.000 0.928 138 A CB -0.219 18.634 19.000 -0.244 0.000 1.158 138 A HN 0.793 nan 8.150 nan 0.000 0.542 139 L N 1.027 122.258 121.223 0.012 0.000 2.240 139 L HA 0.098 4.478 4.340 0.067 0.000 0.211 139 L C 0.555 177.452 176.870 0.045 0.000 1.106 139 L CA 0.921 55.777 54.840 0.028 0.000 0.793 139 L CB -0.442 41.627 42.059 0.017 0.000 0.927 139 L HN 0.920 nan 8.230 nan 0.000 0.446 140 D N -4.518 115.894 120.400 0.021 0.000 2.851 140 D HA 0.055 4.735 4.640 0.067 0.000 0.339 140 D C -0.003 176.244 176.300 -0.088 0.000 1.347 140 D CA -0.617 53.401 54.000 0.030 0.000 0.888 140 D CB 0.176 41.012 40.800 0.059 0.000 1.431 140 D HN -0.341 nan 8.370 nan 0.000 0.509 141 D N -1.432 118.900 120.400 -0.114 0.000 2.218 141 D HA -0.095 4.585 4.640 0.067 0.000 0.204 141 D C 0.551 176.561 176.300 -0.483 0.000 0.976 141 D CA 1.244 55.049 54.000 -0.325 0.000 0.853 141 D CB -0.063 40.482 40.800 -0.426 0.000 0.939 141 D HN 0.391 nan 8.370 nan 0.000 0.481 142 H N -1.151 117.945 119.070 0.044 0.000 2.486 142 H HA 0.297 4.893 4.556 0.067 0.000 0.284 142 H C -0.194 175.174 175.328 0.067 0.000 1.103 142 H CA 0.124 56.204 56.048 0.054 0.000 1.089 142 H CB 0.429 30.229 29.762 0.064 0.000 1.603 142 H HN -0.123 nan 8.280 nan 0.000 0.557 143 T N 1.410 116.024 114.554 0.101 0.000 2.965 143 T HA 0.204 4.594 4.350 0.067 0.000 0.306 143 T C -1.139 173.619 174.700 0.097 0.000 0.991 143 T CA -0.512 61.637 62.100 0.082 0.000 1.001 143 T CB 1.147 70.058 68.868 0.071 0.000 0.984 143 T HN 0.049 nan 8.240 nan 0.000 0.446 144 F N 2.957 122.871 119.950 -0.061 0.000 2.444 144 F HA 0.584 5.150 4.527 0.066 0.000 0.342 144 F C 0.013 175.838 175.800 0.041 0.000 1.121 144 F CA -1.184 56.778 58.000 -0.063 0.000 0.997 144 F CB 1.108 39.997 39.000 -0.185 0.000 1.130 144 F HN 0.506 nan 8.300 nan 0.000 0.454 145 E N 5.607 125.567 120.200 -0.399 0.000 2.176 145 E HA 0.562 4.952 4.350 0.067 0.000 0.267 145 E C -1.833 174.497 176.600 -0.449 0.000 0.893 145 E CA -0.706 55.512 56.400 -0.304 0.000 0.761 145 E CB 1.813 31.412 29.700 -0.167 0.000 1.133 145 E HN 0.503 nan 8.360 nan 0.000 0.409 146 V N 3.604 123.396 119.914 -0.202 0.000 2.495 146 V HA 0.367 4.527 4.120 0.067 0.000 0.298 146 V C -0.235 175.866 176.094 0.012 0.000 1.031 146 V CA -0.610 61.629 62.300 -0.102 0.000 0.871 146 V CB 1.939 33.869 31.823 0.178 0.000 0.988 146 V HN 0.714 nan 8.190 nan 0.000 0.432 147 T N 6.559 121.105 114.554 -0.013 0.000 2.791 147 T HA 0.625 5.015 4.350 0.067 0.000 0.288 147 T C -0.300 174.397 174.700 -0.006 0.000 0.999 147 T CA -0.269 61.831 62.100 -0.001 0.000 0.952 147 T CB 0.662 69.523 68.868 -0.011 0.000 0.938 147 T HN 0.347 nan 8.240 nan 0.000 0.444 148 L N 2.068 123.285 121.223 -0.011 0.000 2.375 148 L HA 0.457 4.837 4.340 0.067 0.000 0.268 148 L C 1.610 178.490 176.870 0.017 0.000 1.058 148 L CA -0.824 54.003 54.840 -0.023 0.000 0.803 148 L CB 1.330 43.346 42.059 -0.072 0.000 1.212 148 L HN 0.705 nan 8.230 nan 0.000 0.451 149 S N -0.882 114.841 115.700 0.039 0.000 2.558 149 S HA 0.059 4.569 4.470 0.067 0.000 0.217 149 S C 0.200 174.798 174.600 -0.003 0.000 0.975 149 S CA -0.144 58.072 58.200 0.027 0.000 0.912 149 S CB -0.310 62.919 63.200 0.049 0.000 0.776 149 S HN 0.781 nan 8.310 nan 0.000 0.526 150 E N -0.423 119.765 120.200 -0.021 0.000 2.407 150 E HA 0.465 4.855 4.350 0.067 0.000 0.279 150 E C -3.557 173.041 176.600 -0.004 0.000 1.012 150 E CA -2.671 53.703 56.400 -0.044 0.000 0.800 150 E CB 0.452 30.076 29.700 -0.127 0.000 1.276 150 E HN -0.071 nan 8.360 nan 0.000 0.452 151 P HA 0.086 nan 4.420 nan 0.000 0.267 151 P C -0.743 176.597 177.300 0.067 0.000 1.205 151 P CA -0.219 62.974 63.100 0.155 0.000 0.765 151 P CB 0.611 32.439 31.700 0.214 0.000 0.828 152 V N 6.739 126.732 119.914 0.131 0.000 2.380 152 V HA 0.181 4.341 4.120 0.067 0.000 0.272 152 V C -1.715 174.342 176.094 -0.061 0.000 1.011 152 V CA -1.308 60.910 62.300 -0.138 0.000 0.826 152 V CB 1.654 33.351 31.823 -0.210 0.000 1.040 152 V HN 0.405 nan 8.190 nan 0.000 0.441 153 P HA -0.098 nan 4.420 nan 0.000 0.220 153 P C 0.926 178.314 177.300 0.146 0.000 1.148 153 P CA 1.135 64.016 63.100 -0.364 0.000 0.803 153 P CB -0.015 31.250 31.700 -0.726 0.000 0.782 154 Y N -4.501 115.848 120.300 0.082 0.000 2.493 154 Y HA 0.341 4.930 4.550 0.066 0.000 0.275 154 Y C 1.715 177.456 175.900 -0.266 0.000 1.183 154 Y CA -1.067 56.990 58.100 -0.071 0.000 1.258 154 Y CB -1.419 37.004 38.460 -0.061 0.000 1.108 154 Y HN -0.213 nan 8.280 nan 0.000 0.521 155 F N 2.525 122.177 119.950 -0.497 0.000 2.065 155 F HA -0.293 4.276 4.527 0.070 0.000 0.298 155 F C 2.402 177.827 175.800 -0.626 0.000 1.112 155 F CA 1.853 59.443 58.000 -0.683 0.000 1.212 155 F CB -0.954 37.438 39.000 -1.014 0.000 0.975 155 F HN 0.312 nan 8.300 nan 0.000 0.476 156 Y N 0.100 119.975 120.300 -0.707 0.000 2.315 156 Y HA -0.135 4.452 4.550 0.061 0.000 0.288 156 Y C 2.001 177.695 175.900 -0.343 0.000 1.154 156 Y CA 1.422 59.195 58.100 -0.546 0.000 1.229 156 Y CB -1.580 36.779 38.460 -0.169 0.000 0.980 156 Y HN 0.067 nan 8.280 nan 0.000 0.540 157 K N 0.209 120.033 120.400 -0.960 0.000 2.209 157 K HA -0.108 4.252 4.320 0.067 0.000 0.204 157 K C 1.672 178.089 176.600 -0.304 0.000 1.048 157 K CA 1.446 57.430 56.287 -0.505 0.000 0.940 157 K CB -0.277 32.002 32.500 -0.368 0.000 0.729 157 K HN 0.271 nan 8.250 nan 0.000 0.451 158 L N 0.735 121.632 121.223 -0.543 0.000 2.201 158 L HA -0.117 4.263 4.340 0.067 0.000 0.212 158 L C 1.766 178.556 176.870 -0.133 0.000 1.105 158 L CA 1.396 55.969 54.840 -0.445 0.000 0.775 158 L CB -0.383 41.191 42.059 -0.808 0.000 0.913 158 L HN 0.147 nan 8.230 nan 0.000 0.440 159 L N -0.664 120.402 121.223 -0.261 0.000 2.622 159 L HA -0.057 4.323 4.340 0.067 0.000 0.233 159 L C 1.983 178.857 176.870 0.007 0.000 1.156 159 L CA 0.208 54.958 54.840 -0.149 0.000 0.866 159 L CB -0.648 41.222 42.059 -0.315 0.000 0.980 159 L HN 0.266 nan 8.230 nan 0.000 0.448 160 V N -4.807 115.147 119.914 0.066 0.000 3.541 160 V HA 0.008 4.168 4.120 0.067 0.000 0.267 160 V C 1.293 177.456 176.094 0.116 0.000 1.213 160 V CA 0.062 62.441 62.300 0.131 0.000 1.149 160 V CB -0.914 31.012 31.823 0.172 0.000 0.822 160 V HN 0.340 nan 8.190 nan 0.000 0.462 161 H N 1.546 120.591 119.070 -0.043 0.000 2.629 161 H HA 0.243 4.838 4.556 0.065 0.000 0.357 161 H C -1.839 173.347 175.328 -0.236 0.000 1.121 161 H CA -1.335 54.584 56.048 -0.214 0.000 1.406 161 H CB 2.166 31.656 29.762 -0.454 0.000 1.456 161 H HN 0.094 nan 8.280 nan 0.000 0.579 162 P HA -0.161 nan 4.420 nan 0.000 0.218 162 P C 1.526 178.647 177.300 -0.298 0.000 1.149 162 P CA 1.714 64.559 63.100 -0.426 0.000 0.817 162 P CB 0.132 31.553 31.700 -0.464 0.000 0.785 163 S N -0.777 114.707 115.700 -0.360 0.000 2.442 163 S HA -0.101 4.409 4.470 0.067 0.000 0.236 163 S C 1.551 176.129 174.600 -0.037 0.000 1.007 163 S CA 1.415 59.540 58.200 -0.125 0.000 0.965 163 S CB -1.578 61.499 63.200 -0.205 0.000 0.773 163 S HN 0.149 nan 8.310 nan 0.000 0.504 164 V N -1.096 118.781 119.914 -0.061 0.000 3.342 164 V HA 0.417 4.577 4.120 0.067 0.000 0.322 164 V C 0.400 176.723 176.094 0.382 0.000 1.370 164 V CA -0.640 61.670 62.300 0.017 0.000 1.170 164 V CB -0.733 30.952 31.823 -0.229 0.000 1.101 164 V HN 0.269 nan 8.190 nan 0.000 0.442 165 S N 3.337 119.151 115.700 0.191 0.000 2.603 165 S HA 0.445 4.954 4.470 0.067 0.000 0.268 165 S C -2.189 172.446 174.600 0.060 0.000 1.317 165 S CA -0.480 57.829 58.200 0.181 0.000 1.012 165 S CB 1.001 64.267 63.200 0.111 0.000 0.926 165 S HN 0.493 nan 8.310 nan 0.000 0.539 166 P HA 0.318 nan 4.420 nan 0.000 0.277 166 P C -0.923 176.434 177.300 0.096 0.000 1.240 166 P CA -0.429 62.542 63.100 -0.214 0.000 0.798 166 P CB 0.726 32.063 31.700 -0.605 0.000 0.979 167 V N -1.740 118.221 119.914 0.078 0.000 2.864 167 V HA 0.658 4.818 4.120 0.067 0.000 0.314 167 V C -2.664 173.339 176.094 -0.152 0.000 1.073 167 V CA -3.039 59.217 62.300 -0.075 0.000 0.956 167 V CB 1.765 33.341 31.823 -0.412 0.000 1.023 167 V HN 0.356 nan 8.190 nan 0.000 0.435 168 P HA 0.274 nan 4.420 nan 0.000 0.280 168 P C 0.312 177.246 177.300 -0.610 0.000 1.386 168 P CA -0.285 62.340 63.100 -0.792 0.000 0.899 168 P CB 1.403 32.568 31.700 -0.892 0.000 1.098 169 K N 3.256 123.281 120.400 -0.626 0.000 2.059 169 K HA -0.221 4.139 4.320 0.067 0.000 0.212 169 K C 1.880 178.172 176.600 -0.512 0.000 1.050 169 K CA 2.535 58.319 56.287 -0.838 0.000 0.927 169 K CB -0.268 31.517 32.500 -1.191 0.000 0.714 169 K HN 0.435 nan 8.250 nan 0.000 0.447 170 S N -0.103 115.350 115.700 -0.411 0.000 2.399 170 S HA -0.103 4.407 4.470 0.067 0.000 0.231 170 S C 2.126 176.614 174.600 -0.187 0.000 1.022 170 S CA 0.985 59.024 58.200 -0.269 0.000 0.983 170 S CB -0.272 62.799 63.200 -0.214 0.000 0.803 170 S HN 0.423 nan 8.310 nan 0.000 0.480 171 A N 1.327 124.060 122.820 -0.144 0.000 1.897 171 A HA 0.191 4.551 4.320 0.067 0.000 0.215 171 A C 2.399 180.031 177.584 0.079 0.000 1.181 171 A CA 1.254 53.368 52.037 0.129 0.000 0.620 171 A CB -0.990 18.144 19.000 0.224 0.000 0.821 171 A HN 0.427 nan 8.150 nan 0.000 0.443 172 V N 0.282 120.020 119.914 -0.295 0.000 2.295 172 V HA -0.280 3.880 4.120 0.067 0.000 0.246 172 V C 2.447 178.483 176.094 -0.098 0.000 1.049 172 V CA 2.357 64.439 62.300 -0.363 0.000 1.024 172 V CB -0.801 30.721 31.823 -0.502 0.000 0.648 172 V HN 0.625 nan 8.190 nan 0.000 0.447 173 E N -0.207 119.908 120.200 -0.142 0.000 2.077 173 E HA -0.278 4.112 4.350 0.067 0.000 0.193 173 E C 2.268 178.786 176.600 -0.136 0.000 0.989 173 E CA 1.532 57.866 56.400 -0.110 0.000 0.800 173 E CB -0.104 29.510 29.700 -0.144 0.000 0.746 173 E HN 0.558 nan 8.360 nan 0.000 0.452 174 K N 0.021 120.280 120.400 -0.235 0.000 2.116 174 K HA -0.065 4.295 4.320 0.067 0.000 0.203 174 K C 1.224 177.508 176.600 -0.525 0.000 1.052 174 K CA 0.993 57.002 56.287 -0.463 0.000 0.952 174 K CB 0.120 32.189 32.500 -0.718 0.000 0.729 174 K HN 0.006 nan 8.250 nan 0.000 0.446 175 F N 0.293 120.285 119.950 0.069 0.000 2.704 175 F HA 0.344 4.911 4.527 0.067 0.000 0.304 175 F C 1.403 177.291 175.800 0.147 0.000 1.094 175 F CA 0.179 58.248 58.000 0.115 0.000 1.275 175 F CB 0.398 39.494 39.000 0.159 0.000 1.073 175 F HN 0.278 nan 8.300 nan 0.000 0.586 176 G N 2.010 110.969 108.800 0.264 0.000 2.611 176 G HA2 -0.475 3.525 3.960 0.067 0.000 0.301 176 G HA3 -0.475 3.525 3.960 0.067 0.000 0.301 176 G C 0.691 175.809 174.900 0.364 0.000 1.233 176 G CA 0.814 46.056 45.100 0.237 0.000 0.993 176 G HN 0.443 nan 8.290 nan 0.000 0.553 177 D N 0.390 120.942 120.400 0.254 0.000 2.378 177 D HA 0.088 4.768 4.640 0.067 0.000 0.222 177 D C 1.689 178.084 176.300 0.157 0.000 0.980 177 D CA 1.491 55.622 54.000 0.218 0.000 0.907 177 D CB -0.055 40.820 40.800 0.124 0.000 0.899 177 D HN 0.614 nan 8.370 nan 0.000 0.527 178 K N 0.374 120.887 120.400 0.190 0.000 2.410 178 K HA 0.098 4.458 4.320 0.067 0.000 0.200 178 K C 1.065 177.746 176.600 0.136 0.000 1.023 178 K CA -0.305 56.043 56.287 0.101 0.000 1.149 178 K CB -0.115 32.444 32.500 0.099 0.000 0.859 178 K HN 0.402 nan 8.250 nan 0.000 0.514 179 W N 1.278 122.663 121.300 0.141 0.000 2.392 179 W HA -0.147 4.552 4.660 0.065 0.000 0.279 179 W C 0.855 177.422 176.519 0.080 0.000 1.225 179 W CA 1.544 58.970 57.345 0.135 0.000 1.233 179 W CB -0.964 28.608 29.460 0.187 0.000 1.122 179 W HN -0.002 nan 8.180 nan 0.000 0.561 180 T N -0.870 113.379 114.554 -0.509 0.000 3.129 180 T HA 0.014 4.404 4.350 0.067 0.000 0.251 180 T C 0.872 175.536 174.700 -0.061 0.000 1.117 180 T CA 0.066 61.883 62.100 -0.472 0.000 1.034 180 T CB -0.161 68.355 68.868 -0.586 0.000 0.968 180 T HN -0.076 nan 8.240 nan 0.000 0.526 181 Q N 1.822 121.597 119.800 -0.041 0.000 2.421 181 Q HA 0.198 4.578 4.340 0.067 0.000 0.255 181 Q C -1.623 174.372 176.000 -0.007 0.000 1.013 181 Q CA -2.108 53.693 55.803 -0.003 0.000 0.895 181 Q CB 1.059 29.747 28.738 -0.082 0.000 1.271 181 Q HN 0.130 nan 8.270 nan 0.000 0.460 182 P HA -0.176 nan 4.420 nan 0.000 0.216 182 P C 0.547 177.833 177.300 -0.023 0.000 1.150 182 P CA 2.018 65.131 63.100 0.021 0.000 0.843 182 P CB 0.212 31.938 31.700 0.043 0.000 0.787 183 A N -1.262 121.518 122.820 -0.067 0.000 2.119 183 A HA -0.086 4.274 4.320 0.067 0.000 0.216 183 A C 1.849 179.326 177.584 -0.179 0.000 1.152 183 A CA 1.282 53.262 52.037 -0.095 0.000 0.708 183 A CB -0.681 18.263 19.000 -0.094 0.000 0.805 183 A HN 0.149 nan 8.150 nan 0.000 0.460 184 N N -1.084 117.460 118.700 -0.260 0.000 2.397 184 N HA 0.180 4.960 4.740 0.067 0.000 0.190 184 N C 0.503 175.970 175.510 -0.072 0.000 1.099 184 N CA -0.179 52.612 53.050 -0.431 0.000 0.876 184 N CB 0.167 38.137 38.487 -0.862 0.000 1.143 184 N HN 0.495 nan 8.380 nan 0.000 0.468 185 I N 1.828 122.415 120.570 0.029 0.000 2.892 185 I HA -0.017 4.193 4.170 0.067 0.000 0.287 185 I C -0.635 175.604 176.117 0.204 0.000 1.205 185 I CA 0.102 61.525 61.300 0.206 0.000 1.409 185 I CB 0.699 38.760 38.000 0.102 0.000 1.367 185 I HN -0.298 nan 8.210 nan 0.000 0.597 186 V N 5.736 125.838 119.914 0.313 0.000 2.638 186 V HA 0.462 4.622 4.120 0.067 0.000 0.306 186 V C -0.152 176.200 176.094 0.431 0.000 1.052 186 V CA -0.422 62.028 62.300 0.251 0.000 0.885 186 V CB 1.990 33.856 31.823 0.072 0.000 0.999 186 V HN 0.895 nan 8.190 nan 0.000 0.424 187 T N 0.145 114.922 114.554 0.372 0.000 2.916 187 T HA 0.478 4.868 4.350 0.067 0.000 0.292 187 T C 0.131 175.010 174.700 0.299 0.000 1.064 187 T CA -0.653 61.592 62.100 0.242 0.000 1.011 187 T CB 2.088 70.794 68.868 -0.270 0.000 1.152 187 T HN 0.637 nan 8.240 nan 0.000 0.510 188 N N -0.477 118.240 118.700 0.029 0.000 2.170 188 N HA 0.214 4.994 4.740 0.067 0.000 0.222 188 N C 0.638 176.126 175.510 -0.037 0.000 1.218 188 N CA -0.300 52.674 53.050 -0.127 0.000 0.889 188 N CB 0.356 38.438 38.487 -0.675 0.000 1.083 188 N HN 0.816 nan 8.380 nan 0.000 0.520 189 G N 0.154 108.862 108.800 -0.153 0.000 2.508 189 G HA2 0.491 4.491 3.960 0.067 0.000 0.278 189 G HA3 0.491 4.491 3.960 0.067 0.000 0.278 189 G C 0.852 175.335 174.900 -0.695 0.000 1.389 189 G CA 0.066 44.978 45.100 -0.313 0.000 1.050 189 G HN 0.221 nan 8.290 nan 0.000 0.522 190 A N -1.792 120.432 122.820 -0.995 0.000 2.067 190 A HA 0.289 4.649 4.320 0.067 0.000 0.219 190 A C 0.416 177.473 177.584 -0.877 0.000 1.158 190 A CA 0.878 52.241 52.037 -1.124 0.000 0.661 190 A CB -0.322 18.153 19.000 -0.875 0.000 0.801 190 A HN 0.453 nan 8.150 nan 0.000 0.452 191 Y N -1.076 119.077 120.300 -0.244 0.000 2.630 191 Y HA 0.583 5.170 4.550 0.062 0.000 0.337 191 Y C 0.175 175.993 175.900 -0.137 0.000 1.051 191 Y CA -0.975 57.041 58.100 -0.140 0.000 1.121 191 Y CB 1.545 39.941 38.460 -0.106 0.000 1.299 191 Y HN -0.058 nan 8.280 nan 0.000 0.498 192 K N 1.015 121.454 120.400 0.064 0.000 2.395 192 K HA 0.521 4.881 4.320 0.067 0.000 0.247 192 K C -1.784 174.828 176.600 0.020 0.000 0.973 192 K CA -1.213 55.081 56.287 0.011 0.000 0.828 192 K CB 2.547 35.061 32.500 0.023 0.000 1.272 192 K HN 0.383 nan 8.250 nan 0.000 0.439 193 L N 2.415 123.629 121.223 -0.015 0.000 2.319 193 L HA 0.155 4.535 4.340 0.067 0.000 0.280 193 L C 0.958 177.841 176.870 0.022 0.000 1.099 193 L CA 0.701 55.533 54.840 -0.014 0.000 0.828 193 L CB 0.628 42.666 42.059 -0.035 0.000 1.150 193 L HN 0.713 nan 8.230 nan 0.000 0.442 194 K N 3.261 123.680 120.400 0.032 0.000 2.190 194 K HA 0.231 4.591 4.320 0.067 0.000 0.202 194 K C -0.184 176.447 176.600 0.051 0.000 1.045 194 K CA 0.265 56.576 56.287 0.040 0.000 0.976 194 K CB 0.439 32.964 32.500 0.040 0.000 0.849 194 K HN 0.731 nan 8.250 nan 0.000 0.468 195 N N -0.632 118.108 118.700 0.067 0.000 2.277 195 N HA 0.107 4.887 4.740 0.067 0.000 0.286 195 N C -2.087 173.534 175.510 0.184 0.000 1.140 195 N CA -0.488 52.621 53.050 0.100 0.000 0.799 195 N CB 1.635 40.168 38.487 0.075 0.000 1.596 195 N HN 0.080 nan 8.380 nan 0.000 0.473 196 W N 2.831 124.115 121.300 -0.028 0.000 2.664 196 W HA 0.444 5.146 4.660 0.070 0.000 0.314 196 W C -1.966 174.536 176.519 -0.028 0.000 1.010 196 W CA -0.675 56.651 57.345 -0.032 0.000 1.306 196 W CB 0.391 29.822 29.460 -0.049 0.000 1.254 196 W HN 0.102 nan 8.180 nan 0.000 0.404 197 V N 6.967 127.037 119.914 0.261 0.000 2.313 197 V HA 0.229 4.389 4.120 0.067 0.000 0.278 197 V C 0.339 176.493 176.094 0.101 0.000 1.017 197 V CA -0.992 61.354 62.300 0.076 0.000 0.823 197 V CB 1.018 32.879 31.823 0.063 0.000 1.010 197 V HN 0.198 nan 8.190 nan 0.000 0.443 198 V N 5.694 125.572 119.914 -0.060 0.000 2.617 198 V HA 0.030 4.190 4.120 0.067 0.000 0.304 198 V C 1.235 177.357 176.094 0.045 0.000 1.040 198 V CA 0.820 63.119 62.300 -0.002 0.000 1.149 198 V CB -0.435 31.300 31.823 -0.147 0.000 0.914 198 V HN 1.150 nan 8.190 nan 0.000 0.487 199 N N 1.763 120.517 118.700 0.090 0.000 2.800 199 N HA -0.221 4.559 4.740 0.067 0.000 0.250 199 N C 1.032 176.572 175.510 0.049 0.000 1.078 199 N CA 1.132 54.217 53.050 0.059 0.000 0.804 199 N CB -0.450 38.057 38.487 0.033 0.000 1.135 199 N HN 0.924 nan 8.380 nan 0.000 0.565 200 E N 0.304 120.545 120.200 0.069 0.000 3.100 200 E HA 0.168 4.558 4.350 0.067 0.000 0.191 200 E C -0.039 176.597 176.600 0.061 0.000 1.097 200 E CA 0.057 56.488 56.400 0.052 0.000 1.339 200 E CB 0.834 30.561 29.700 0.044 0.000 1.330 200 E HN 0.354 nan 8.360 nan 0.000 0.511 201 R N -0.001 120.557 120.500 0.097 0.000 2.690 201 R HA 0.467 4.847 4.340 0.067 0.000 0.269 201 R C -1.657 174.718 176.300 0.125 0.000 1.037 201 R CA -0.709 55.443 56.100 0.086 0.000 0.877 201 R CB 0.614 30.945 30.300 0.051 0.000 1.255 201 R HN 0.016 nan 8.270 nan 0.000 0.467 202 I N 1.986 122.596 120.570 0.068 0.000 2.418 202 I HA 0.371 4.581 4.170 0.067 0.000 0.287 202 I C -0.806 175.333 176.117 0.036 0.000 1.008 202 I CA -1.166 60.140 61.300 0.010 0.000 1.104 202 I CB 2.298 40.198 38.000 -0.165 0.000 1.264 202 I HN 0.316 nan 8.210 nan 0.000 0.438 203 V N 7.377 127.310 119.914 0.031 0.000 2.448 203 V HA 0.480 4.640 4.120 0.067 0.000 0.295 203 V C -0.057 176.047 176.094 0.017 0.000 1.025 203 V CA -0.554 61.758 62.300 0.020 0.000 0.859 203 V CB 1.730 33.567 31.823 0.024 0.000 0.988 203 V HN 0.469 nan 8.190 nan 0.000 0.431 204 L N 4.991 126.220 121.223 0.009 0.000 2.334 204 L HA 0.733 5.113 4.340 0.067 0.000 0.273 204 L C 0.005 176.940 176.870 0.108 0.000 1.013 204 L CA -0.540 54.321 54.840 0.035 0.000 0.816 204 L CB 1.978 44.026 42.059 -0.018 0.000 1.278 204 L HN 0.801 nan 8.230 nan 0.000 0.431 205 E N 2.207 122.516 120.200 0.183 0.000 2.312 205 E HA 0.402 4.792 4.350 0.067 0.000 0.267 205 E C -0.800 175.938 176.600 0.229 0.000 0.894 205 E CA -1.114 55.409 56.400 0.204 0.000 0.773 205 E CB 2.159 31.917 29.700 0.097 0.000 1.241 205 E HN 0.481 nan 8.360 nan 0.000 0.432 206 R N 1.939 122.517 120.500 0.130 0.000 2.566 206 R HA -0.088 4.292 4.340 0.067 0.000 0.273 206 R C -0.651 175.563 176.300 -0.142 0.000 0.981 206 R CA 0.092 56.072 56.100 -0.199 0.000 1.091 206 R CB 0.248 30.474 30.300 -0.124 0.000 0.924 206 R HN 0.592 nan 8.270 nan 0.000 0.411 207 N N 5.953 124.517 118.700 -0.226 0.000 2.500 207 N HA 0.175 4.955 4.740 0.067 0.000 0.236 207 N C -1.984 173.503 175.510 -0.038 0.000 1.022 207 N CA -2.447 50.549 53.050 -0.089 0.000 0.935 207 N CB 1.466 39.896 38.487 -0.096 0.000 1.147 207 N HN 0.412 nan 8.380 nan 0.000 0.512 208 P HA -0.085 nan 4.420 nan 0.000 0.226 208 P C 0.536 177.860 177.300 0.039 0.000 1.153 208 P CA 0.948 64.053 63.100 0.009 0.000 0.777 208 P CB 0.497 32.204 31.700 0.013 0.000 0.794 209 Q N -1.590 118.251 119.800 0.068 0.000 2.432 209 Q HA -0.036 4.344 4.340 0.067 0.000 0.205 209 Q C 0.553 176.627 176.000 0.124 0.000 0.945 209 Q CA -0.018 55.843 55.803 0.096 0.000 0.924 209 Q CB -0.783 28.029 28.738 0.124 0.000 1.016 209 Q HN 0.336 nan 8.270 nan 0.000 0.503 210 Y N 2.564 122.839 120.300 -0.041 0.000 2.810 210 Y HA -0.200 4.387 4.550 0.062 0.000 0.332 210 Y C 1.362 177.224 175.900 -0.064 0.000 1.243 210 Y CA -0.468 57.580 58.100 -0.086 0.000 1.537 210 Y CB 0.281 38.607 38.460 -0.222 0.000 1.265 210 Y HN 0.250 nan 8.280 nan 0.000 0.572 211 W N 4.142 125.134 121.300 -0.515 0.000 2.342 211 W HA -0.199 4.498 4.660 0.063 0.000 0.297 211 W C 0.289 176.495 176.519 -0.521 0.000 1.213 211 W CA 1.386 58.467 57.345 -0.441 0.000 1.251 211 W CB -0.367 28.888 29.460 -0.342 0.000 1.136 211 W HN 0.522 nan 8.180 nan 0.000 0.526 212 D N 0.746 120.010 120.400 -1.893 0.000 2.427 212 D HA -0.016 4.664 4.640 0.067 0.000 0.224 212 D C 1.446 177.414 176.300 -0.553 0.000 1.157 212 D CA 0.031 53.262 54.000 -1.281 0.000 0.828 212 D CB -0.653 39.060 40.800 -1.810 0.000 0.974 212 D HN 0.035 nan 8.370 nan 0.000 0.498 213 N N 0.447 118.948 118.700 -0.332 0.000 2.137 213 N HA -0.210 4.570 4.740 0.067 0.000 0.190 213 N C 1.685 177.150 175.510 -0.076 0.000 1.017 213 N CA 1.691 54.692 53.050 -0.081 0.000 0.859 213 N CB -0.016 38.447 38.487 -0.040 0.000 1.002 213 N HN 0.152 nan 8.380 nan 0.000 0.428 214 A N 0.263 123.031 122.820 -0.086 0.000 2.024 214 A HA -0.141 4.219 4.320 0.067 0.000 0.220 214 A C 1.918 179.474 177.584 -0.046 0.000 1.164 214 A CA 1.402 53.408 52.037 -0.051 0.000 0.643 214 A CB -0.336 18.641 19.000 -0.039 0.000 0.806 214 A HN 0.414 nan 8.150 nan 0.000 0.451 215 K N -0.404 119.956 120.400 -0.066 0.000 2.426 215 K HA 0.050 4.410 4.320 0.067 0.000 0.193 215 K C -0.135 176.461 176.600 -0.006 0.000 1.028 215 K CA 0.217 56.481 56.287 -0.038 0.000 1.047 215 K CB 0.033 32.501 32.500 -0.053 0.000 0.821 215 K HN 0.316 nan 8.250 nan 0.000 0.513 216 T N 1.003 115.550 114.554 -0.012 0.000 2.901 216 T HA 0.069 4.459 4.350 0.067 0.000 0.301 216 T C 1.283 176.007 174.700 0.040 0.000 1.012 216 T CA -0.177 61.931 62.100 0.012 0.000 1.135 216 T CB 1.761 70.587 68.868 -0.070 0.000 0.936 216 T HN -0.187 nan 8.240 nan 0.000 0.539 217 V N 2.749 122.722 119.914 0.099 0.000 2.911 217 V HA 0.177 4.337 4.120 0.067 0.000 0.237 217 V C 0.957 177.131 176.094 0.133 0.000 1.156 217 V CA 0.145 62.511 62.300 0.110 0.000 1.180 217 V CB 0.170 32.081 31.823 0.146 0.000 0.932 217 V HN 0.715 nan 8.190 nan 0.000 0.483 218 I N 2.698 123.380 120.570 0.186 0.000 2.598 218 I HA 0.071 4.281 4.170 0.067 0.000 0.284 218 I C 1.032 177.289 176.117 0.232 0.000 1.140 218 I CA 0.567 61.978 61.300 0.185 0.000 1.420 218 I CB 0.509 38.611 38.000 0.170 0.000 1.387 218 I HN 0.325 nan 8.210 nan 0.000 0.553 219 N N 4.371 123.164 118.700 0.156 0.000 2.395 219 N HA -0.032 4.748 4.740 0.067 0.000 0.175 219 N C 0.461 176.085 175.510 0.190 0.000 1.029 219 N CA 0.547 53.685 53.050 0.147 0.000 0.897 219 N CB 0.543 39.076 38.487 0.077 0.000 0.991 219 N HN 0.652 nan 8.380 nan 0.000 0.441 220 Q N 0.468 120.348 119.800 0.133 0.000 2.295 220 Q HA 0.414 4.794 4.340 0.067 0.000 0.268 220 Q C -2.102 173.871 176.000 -0.045 0.000 1.010 220 Q CA -0.447 55.397 55.803 0.068 0.000 0.856 220 Q CB 2.387 31.145 28.738 0.034 0.000 1.349 220 Q HN -0.108 nan 8.270 nan 0.000 0.412 221 V N 2.794 122.618 119.914 -0.150 0.000 2.656 221 V HA 0.722 4.882 4.120 0.067 0.000 0.307 221 V C -1.272 174.686 176.094 -0.227 0.000 1.051 221 V CA -0.042 62.099 62.300 -0.265 0.000 0.893 221 V CB 2.387 33.935 31.823 -0.457 0.000 0.999 221 V HN 0.898 nan 8.190 nan 0.000 0.426 222 T N 6.496 120.899 114.554 -0.252 0.000 2.797 222 T HA 0.591 4.981 4.350 0.067 0.000 0.279 222 T C -1.352 173.169 174.700 -0.298 0.000 0.991 222 T CA 0.079 62.079 62.100 -0.167 0.000 0.979 222 T CB 0.935 69.746 68.868 -0.096 0.000 0.943 222 T HN 0.569 nan 8.240 nan 0.000 0.444 223 Y N 2.656 122.888 120.300 -0.114 0.000 2.331 223 Y HA 0.535 5.124 4.550 0.064 0.000 0.338 223 Y C 0.162 176.005 175.900 -0.095 0.000 0.976 223 Y CA -0.892 57.136 58.100 -0.121 0.000 1.137 223 Y CB 0.864 39.226 38.460 -0.163 0.000 1.172 223 Y HN 0.394 nan 8.280 nan 0.000 0.478 224 L N 6.038 127.281 121.223 0.033 0.000 2.352 224 L HA 0.521 4.901 4.340 0.067 0.000 0.269 224 L C -1.974 174.885 176.870 -0.019 0.000 1.034 224 L CA -1.960 52.885 54.840 0.008 0.000 0.806 224 L CB 1.807 43.859 42.059 -0.011 0.000 1.244 224 L HN 0.419 nan 8.230 nan 0.000 0.447 225 P HA 0.274 nan 4.420 nan 0.000 0.253 225 P C -0.410 176.844 177.300 -0.076 0.000 1.863 225 P CA -0.080 62.983 63.100 -0.062 0.000 1.145 225 P CB 0.008 31.706 31.700 -0.004 0.000 1.666 226 I N 1.132 121.655 120.570 -0.079 0.000 2.379 226 I HA 0.049 4.258 4.170 0.067 0.000 0.290 226 I C 1.619 177.682 176.117 -0.089 0.000 1.063 226 I CA 0.085 61.350 61.300 -0.058 0.000 1.351 226 I CB 0.920 38.903 38.000 -0.029 0.000 1.410 226 I HN 0.017 nan 8.210 nan 0.000 0.505 227 S N 2.206 117.863 115.700 -0.072 0.000 2.524 227 S HA -0.004 4.506 4.470 0.067 0.000 0.216 227 S C 0.968 175.546 174.600 -0.036 0.000 0.987 227 S CA -0.358 57.796 58.200 -0.077 0.000 0.909 227 S CB 0.126 63.294 63.200 -0.052 0.000 0.781 227 S HN 0.592 nan 8.310 nan 0.000 0.521 228 S N 1.348 117.036 115.700 -0.020 0.000 2.422 228 S HA 0.257 4.767 4.470 0.067 0.000 0.283 228 S C 0.660 175.254 174.600 -0.010 0.000 1.163 228 S CA -0.534 57.661 58.200 -0.008 0.000 1.054 228 S CB 0.683 63.884 63.200 0.001 0.000 0.967 228 S HN 0.339 nan 8.310 nan 0.000 0.499 229 E N 3.566 123.756 120.200 -0.016 0.000 2.150 229 E HA -0.081 4.309 4.350 0.067 0.000 0.193 229 E C 1.910 178.506 176.600 -0.007 0.000 0.985 229 E CA 1.019 57.412 56.400 -0.011 0.000 0.814 229 E CB -0.189 29.491 29.700 -0.032 0.000 0.752 229 E HN 0.574 nan 8.360 nan 0.000 0.466 230 V N 0.759 120.669 119.914 -0.006 0.000 2.295 230 V HA -0.294 3.866 4.120 0.067 0.000 0.246 230 V C 2.130 178.230 176.094 0.010 0.000 1.049 230 V CA 2.275 64.577 62.300 0.003 0.000 1.024 230 V CB -0.844 30.981 31.823 0.003 0.000 0.648 230 V HN 0.351 nan 8.190 nan 0.000 0.447 231 T N -0.539 114.020 114.554 0.010 0.000 2.746 231 T HA -0.223 4.167 4.350 0.067 0.000 0.267 231 T C 1.775 176.488 174.700 0.022 0.000 1.039 231 T CA 1.715 63.824 62.100 0.015 0.000 1.142 231 T CB -0.405 68.468 68.868 0.010 0.000 0.866 231 T HN 0.542 nan 8.240 nan 0.000 0.444 232 D N 0.984 121.395 120.400 0.017 0.000 2.104 232 D HA -0.093 4.587 4.640 0.067 0.000 0.194 232 D C 2.156 178.483 176.300 0.045 0.000 0.994 232 D CA 0.823 54.839 54.000 0.027 0.000 0.830 232 D CB -0.479 40.331 40.800 0.017 0.000 0.959 232 D HN 0.189 nan 8.370 nan 0.000 0.452 233 V N 1.070 120.996 119.914 0.020 0.000 2.295 233 V HA -0.238 3.922 4.120 0.067 0.000 0.246 233 V C 2.255 178.402 176.094 0.089 0.000 1.049 233 V CA 1.779 64.094 62.300 0.024 0.000 1.024 233 V CB -0.647 31.172 31.823 -0.006 0.000 0.648 233 V HN 0.243 nan 8.190 nan 0.000 0.447 234 N N 0.364 119.099 118.700 0.059 0.000 2.104 234 N HA -0.160 4.620 4.740 0.067 0.000 0.190 234 N C 1.941 177.494 175.510 0.072 0.000 1.024 234 N CA 1.435 54.520 53.050 0.058 0.000 0.853 234 N CB -0.351 38.157 38.487 0.035 0.000 1.008 234 N HN 0.482 nan 8.380 nan 0.000 0.424 235 R N -0.867 119.677 120.500 0.073 0.000 2.240 235 R HA -0.018 4.362 4.340 0.067 0.000 0.203 235 R C 1.763 178.117 176.300 0.089 0.000 1.011 235 R CA 0.254 56.392 56.100 0.062 0.000 1.007 235 R CB -0.155 30.171 30.300 0.043 0.000 0.911 235 R HN 0.336 nan 8.270 nan 0.000 0.468 236 Y N 1.468 121.759 120.300 -0.015 0.000 2.153 236 Y HA -0.111 4.478 4.550 0.064 0.000 0.289 236 Y C 1.994 177.886 175.900 -0.013 0.000 1.127 236 Y CA 1.386 59.470 58.100 -0.027 0.000 1.131 236 Y CB 0.098 38.526 38.460 -0.054 0.000 0.995 236 Y HN -0.209 nan 8.280 nan 0.000 0.505 237 R N -0.009 120.604 120.500 0.188 0.000 2.189 237 R HA -0.097 4.283 4.340 0.067 0.000 0.223 237 R C 2.414 178.721 176.300 0.012 0.000 1.092 237 R CA 1.188 57.335 56.100 0.078 0.000 0.989 237 R CB -0.446 29.927 30.300 0.121 0.000 0.876 237 R HN 0.494 nan 8.270 nan 0.000 0.457 238 S N -0.911 114.800 115.700 0.018 0.000 2.489 238 S HA 0.038 4.547 4.470 0.067 0.000 0.228 238 S C 1.496 176.096 174.600 0.000 0.000 0.995 238 S CA 0.840 59.046 58.200 0.011 0.000 0.934 238 S CB 0.476 63.686 63.200 0.016 0.000 0.771 238 S HN 0.491 nan 8.310 nan 0.000 0.522 239 G N 0.793 109.580 108.800 -0.022 0.000 2.211 239 G HA2 -0.253 3.747 3.960 0.067 0.000 0.201 239 G HA3 -0.253 3.747 3.960 0.067 0.000 0.201 239 G C 0.617 175.520 174.900 0.006 0.000 0.997 239 G CA 0.425 45.526 45.100 0.001 0.000 0.652 239 G HN 0.515 nan 8.290 nan 0.000 0.500 240 E N -0.113 120.087 120.200 -0.001 0.000 2.072 240 E HA 0.112 4.502 4.350 0.067 0.000 0.190 240 E C 0.884 177.488 176.600 0.006 0.000 0.982 240 E CA 0.447 56.851 56.400 0.006 0.000 0.803 240 E CB -0.014 29.691 29.700 0.009 0.000 0.755 240 E HN 0.597 nan 8.360 nan 0.000 0.453 241 I N 1.748 122.321 120.570 0.005 0.000 2.359 241 I HA 0.046 4.255 4.170 0.067 0.000 0.294 241 I C 0.398 176.508 176.117 -0.011 0.000 0.987 241 I CA -0.538 60.778 61.300 0.026 0.000 1.225 241 I CB 1.525 39.581 38.000 0.094 0.000 1.366 241 I HN 0.011 nan 8.210 nan 0.000 0.466 242 D N 5.437 125.837 120.400 -0.001 0.000 2.240 242 D HA 0.131 4.811 4.640 0.067 0.000 0.206 242 D C 0.259 176.571 176.300 0.019 0.000 0.963 242 D CA 1.361 55.334 54.000 -0.046 0.000 0.863 242 D CB 0.491 41.291 40.800 -0.000 0.000 0.973 242 D HN 0.410 nan 8.370 nan 0.000 0.501 243 M N 0.935 120.546 119.600 0.017 0.000 2.165 243 M HA 0.167 4.687 4.480 0.067 0.000 0.283 243 M C -0.221 176.049 176.300 -0.050 0.000 0.978 243 M CA -0.465 54.800 55.300 -0.059 0.000 0.948 243 M CB 2.571 35.043 32.600 -0.213 0.000 1.599 243 M HN -0.210 nan 8.290 nan 0.000 0.450 244 T N -0.572 113.913 114.554 -0.115 0.000 2.726 244 T HA 0.268 4.658 4.350 0.067 0.000 0.294 244 T C -0.163 174.506 174.700 -0.052 0.000 1.013 244 T CA -0.298 61.749 62.100 -0.088 0.000 0.996 244 T CB 0.913 69.668 68.868 -0.188 0.000 1.016 244 T HN 0.471 nan 8.240 nan 0.000 0.529 245 Y N 1.827 122.054 120.300 -0.121 0.000 2.296 245 Y HA 0.244 4.835 4.550 0.068 0.000 0.343 245 Y C 1.029 176.861 175.900 -0.113 0.000 1.292 245 Y CA -0.966 57.066 58.100 -0.112 0.000 1.490 245 Y CB 0.465 38.865 38.460 -0.099 0.000 1.359 245 Y HN 0.812 nan 8.280 nan 0.000 0.599 246 N N 2.540 120.726 118.700 -0.857 0.000 3.271 246 N HA 0.152 4.932 4.740 0.067 0.000 0.303 246 N C -1.785 173.474 175.510 -0.420 0.000 1.415 246 N CA -0.284 52.443 53.050 -0.539 0.000 1.159 246 N CB -0.628 37.564 38.487 -0.490 0.000 1.432 246 N HN 0.380 nan 8.380 nan 0.000 0.521 247 N N 0.948 119.513 118.700 -0.225 0.000 2.430 247 N HA 0.334 5.114 4.740 0.067 0.000 0.290 247 N C -0.894 174.574 175.510 -0.070 0.000 1.063 247 N CA -0.272 52.756 53.050 -0.037 0.000 0.883 247 N CB 1.539 40.084 38.487 0.096 0.000 1.465 247 N HN 0.216 nan 8.380 nan 0.000 0.493 248 M N 2.530 122.050 119.600 -0.132 0.000 2.404 248 M HA 0.475 4.995 4.480 0.067 0.000 0.338 248 M C -2.319 173.898 176.300 -0.138 0.000 1.150 248 M CA -2.081 53.133 55.300 -0.144 0.000 1.016 248 M CB 1.761 34.190 32.600 -0.286 0.000 1.672 248 M HN 0.180 nan 8.290 nan 0.000 0.448 249 P HA 0.241 nan 4.420 nan 0.000 0.276 249 P C 0.545 177.826 177.300 -0.030 0.000 1.230 249 P CA -0.120 62.952 63.100 -0.046 0.000 0.776 249 P CB 1.086 32.779 31.700 -0.011 0.000 0.888 250 I N 1.767 122.304 120.570 -0.056 0.000 2.315 250 I HA -0.248 3.962 4.170 0.067 0.000 0.248 250 I C 2.103 178.222 176.117 0.002 0.000 1.117 250 I CA 1.510 62.786 61.300 -0.042 0.000 1.404 250 I CB -0.360 37.599 38.000 -0.068 0.000 1.071 250 I HN 0.334 nan 8.210 nan 0.000 0.419 251 E N 0.694 120.893 120.200 -0.003 0.000 2.070 251 E HA -0.203 4.187 4.350 0.067 0.000 0.197 251 E C 1.929 178.541 176.600 0.020 0.000 1.004 251 E CA 1.451 57.853 56.400 0.005 0.000 0.805 251 E CB -0.101 29.600 29.700 0.001 0.000 0.744 251 E HN 0.459 nan 8.360 nan 0.000 0.451 252 L N -1.323 119.923 121.223 0.039 0.000 2.701 252 L HA 0.185 4.565 4.340 0.067 0.000 0.238 252 L C 1.593 178.496 176.870 0.055 0.000 1.106 252 L CA -0.311 54.550 54.840 0.035 0.000 0.898 252 L CB 0.045 42.119 42.059 0.025 0.000 1.188 252 L HN 0.067 nan 8.230 nan 0.000 0.508 253 F N 1.698 121.609 119.950 -0.065 0.000 2.126 253 F HA -0.250 4.315 4.527 0.064 0.000 0.299 253 F C 2.624 178.385 175.800 -0.065 0.000 1.096 253 F CA 1.687 59.643 58.000 -0.074 0.000 1.255 253 F CB 0.052 39.002 39.000 -0.084 0.000 0.997 253 F HN 0.074 nan 8.300 nan 0.000 0.479 254 Q N 0.337 120.128 119.800 -0.015 0.000 2.096 254 Q HA -0.236 4.144 4.340 0.067 0.000 0.204 254 Q C 2.232 178.128 176.000 -0.172 0.000 0.982 254 Q CA 1.659 57.393 55.803 -0.114 0.000 0.850 254 Q CB -0.741 27.986 28.738 -0.019 0.000 0.901 254 Q HN 0.282 nan 8.270 nan 0.000 0.422 255 K N 0.915 121.246 120.400 -0.115 0.000 2.057 255 K HA -0.044 4.316 4.320 0.067 0.000 0.207 255 K C 2.128 178.641 176.600 -0.146 0.000 1.049 255 K CA 0.830 57.055 56.287 -0.103 0.000 0.931 255 K CB -0.419 32.046 32.500 -0.059 0.000 0.714 255 K HN 0.147 nan 8.250 nan 0.000 0.440 256 L N 0.358 121.463 121.223 -0.197 0.000 2.046 256 L HA -0.204 4.176 4.340 0.067 0.000 0.208 256 L C 2.243 178.944 176.870 -0.282 0.000 1.077 256 L CA 1.459 56.166 54.840 -0.221 0.000 0.747 256 L CB -0.389 41.527 42.059 -0.239 0.000 0.896 256 L HN 0.154 nan 8.230 nan 0.000 0.432 257 K N -0.133 120.011 120.400 -0.427 0.000 2.147 257 K HA -0.145 4.214 4.320 0.067 0.000 0.205 257 K C 1.984 178.462 176.600 -0.203 0.000 1.049 257 K CA 0.959 57.030 56.287 -0.359 0.000 0.936 257 K CB 0.058 32.302 32.500 -0.426 0.000 0.722 257 K HN 0.177 nan 8.250 nan 0.000 0.446 258 K N 0.632 120.930 120.400 -0.169 0.000 2.284 258 K HA 0.017 4.377 4.320 0.067 0.000 0.198 258 K C 1.712 178.260 176.600 -0.087 0.000 1.048 258 K CA 0.822 57.044 56.287 -0.109 0.000 0.987 258 K CB 0.204 32.651 32.500 -0.089 0.000 0.800 258 K HN 0.251 nan 8.250 nan 0.000 0.486 259 E N 0.786 120.931 120.200 -0.092 0.000 2.086 259 E HA 0.029 4.419 4.350 0.067 0.000 0.190 259 E C 0.889 177.455 176.600 -0.056 0.000 0.975 259 E CA 0.783 57.146 56.400 -0.062 0.000 0.813 259 E CB 0.249 29.918 29.700 -0.052 0.000 0.768 259 E HN 0.303 nan 8.360 nan 0.000 0.457 260 I N -2.161 118.365 120.570 -0.073 0.000 2.948 260 I HA 0.260 4.470 4.170 0.067 0.000 0.308 260 I C -2.331 173.738 176.117 -0.080 0.000 1.478 260 I CA -1.798 59.468 61.300 -0.057 0.000 0.843 260 I CB 1.209 39.193 38.000 -0.027 0.000 2.100 260 I HN -0.233 nan 8.210 nan 0.000 0.625 261 P HA -0.191 nan 4.420 nan 0.000 0.215 261 P C 0.935 178.192 177.300 -0.072 0.000 1.157 261 P CA 1.642 64.689 63.100 -0.088 0.000 0.874 261 P CB 0.047 31.704 31.700 -0.071 0.000 0.790 262 N N -0.048 118.618 118.700 -0.056 0.000 2.364 262 N HA -0.119 4.660 4.740 0.067 0.000 0.183 262 N C 1.530 177.006 175.510 -0.056 0.000 1.022 262 N CA 0.955 53.976 53.050 -0.049 0.000 0.883 262 N CB -0.348 38.115 38.487 -0.040 0.000 0.965 262 N HN 0.454 nan 8.380 nan 0.000 0.438 263 E N -0.092 120.071 120.200 -0.063 0.000 2.447 263 E HA 0.086 4.476 4.350 0.067 0.000 0.195 263 E C -0.180 176.366 176.600 -0.091 0.000 1.028 263 E CA -0.015 56.346 56.400 -0.066 0.000 0.876 263 E CB 0.700 30.391 29.700 -0.016 0.000 0.885 263 E HN -0.023 nan 8.360 nan 0.000 0.500 264 V N 3.799 123.658 119.914 -0.092 0.000 2.356 264 V HA 0.114 4.274 4.120 0.067 0.000 0.258 264 V C 0.087 176.159 176.094 -0.037 0.000 1.065 264 V CA -0.284 61.964 62.300 -0.086 0.000 0.935 264 V CB 0.211 31.958 31.823 -0.125 0.000 1.061 264 V HN 0.116 nan 8.190 nan 0.000 0.484 265 R N 4.045 124.534 120.500 -0.019 0.000 2.254 265 R HA 0.602 4.982 4.340 0.067 0.000 0.318 265 R C -0.872 175.439 176.300 0.018 0.000 1.031 265 R CA -0.507 55.601 56.100 0.013 0.000 0.905 265 R CB 1.664 32.014 30.300 0.084 0.000 1.050 265 R HN 0.410 nan 8.270 nan 0.000 0.456 266 V N 4.202 124.122 119.914 0.010 0.000 2.447 266 V HA 0.335 4.495 4.120 0.067 0.000 0.292 266 V C -0.463 175.622 176.094 -0.015 0.000 1.021 266 V CA -0.647 61.661 62.300 0.014 0.000 0.850 266 V CB 1.904 33.757 31.823 0.050 0.000 1.005 266 V HN 0.684 nan 8.190 nan 0.000 0.426 267 D N 4.639 125.020 120.400 -0.030 0.000 2.552 267 D HA 0.478 5.158 4.640 0.067 0.000 0.239 267 D C -2.852 173.444 176.300 -0.006 0.000 1.139 267 D CA -1.409 52.565 54.000 -0.043 0.000 0.914 267 D CB 2.940 43.685 40.800 -0.091 0.000 1.461 267 D HN 0.190 nan 8.370 nan 0.000 0.462 268 P HA 0.087 nan 4.420 nan 0.000 0.269 268 P C -0.976 176.451 177.300 0.212 0.000 1.215 268 P CA 0.198 63.322 63.100 0.041 0.000 0.780 268 P CB 0.288 31.971 31.700 -0.027 0.000 0.898 269 Y N 1.664 122.059 120.300 0.158 0.000 2.399 269 Y HA 0.307 4.898 4.550 0.069 0.000 0.327 269 Y C -0.953 175.109 175.900 0.269 0.000 1.111 269 Y CA -1.164 57.035 58.100 0.166 0.000 1.047 269 Y CB 1.151 39.686 38.460 0.126 0.000 1.259 269 Y HN 0.145 nan 8.280 nan 0.000 0.434 270 L N 6.223 127.554 121.223 0.181 0.000 2.391 270 L HA 0.312 4.692 4.340 0.067 0.000 0.249 270 L C -0.797 176.008 176.870 -0.108 0.000 1.308 270 L CA 0.255 55.085 54.840 -0.017 0.000 1.209 270 L CB -0.669 41.371 42.059 -0.031 0.000 1.401 270 L HN 0.554 nan 8.230 nan 0.000 0.416 271 c N -0.248 118.286 118.600 -0.110 0.000 2.888 271 c HA 0.644 5.254 4.570 0.067 0.000 0.308 271 c C 0.292 174.578 174.090 0.325 0.000 1.213 271 c CA -0.672 55.598 56.329 -0.098 0.000 1.461 271 c CB 2.272 44.246 42.510 -0.893 0.000 1.934 271 c HN 0.464 nan 8.230 nan 0.000 0.474 272 T N 1.427 116.260 114.554 0.466 0.000 2.824 272 T HA 0.420 4.810 4.350 0.067 0.000 0.282 272 T C -1.252 173.792 174.700 0.573 0.000 0.993 272 T CA -0.169 62.226 62.100 0.491 0.000 0.967 272 T CB 0.780 69.853 68.868 0.342 0.000 0.960 272 T HN 0.540 nan 8.240 nan 0.000 0.441 273 Y N 4.772 125.104 120.300 0.052 0.000 2.313 273 Y HA 0.561 5.150 4.550 0.065 0.000 0.332 273 Y C -0.733 175.070 175.900 -0.161 0.000 1.071 273 Y CA -0.629 57.307 58.100 -0.274 0.000 1.169 273 Y CB 0.463 38.097 38.460 -1.375 0.000 1.192 273 Y HN 0.711 nan 8.280 nan 0.000 0.487 274 Y N 2.367 122.486 120.300 -0.301 0.000 2.670 274 Y HA 0.557 5.146 4.550 0.066 0.000 0.334 274 Y C -2.429 173.208 175.900 -0.438 0.000 1.185 274 Y CA -2.334 55.641 58.100 -0.209 0.000 1.053 274 Y CB 0.540 38.981 38.460 -0.031 0.000 1.298 274 Y HN 0.411 nan 8.280 nan 0.000 0.459 275 Y N 1.341 121.741 120.300 0.168 0.000 2.353 275 Y HA 0.320 4.911 4.550 0.068 0.000 0.340 275 Y C 0.308 176.293 175.900 0.140 0.000 0.972 275 Y CA -0.749 57.406 58.100 0.092 0.000 1.157 275 Y CB 1.364 39.971 38.460 0.244 0.000 1.157 275 Y HN 0.688 nan 8.280 nan 0.000 0.495 276 E N 4.465 124.712 120.200 0.079 0.000 2.257 276 E HA 0.295 4.685 4.350 0.067 0.000 0.278 276 E C -0.967 175.745 176.600 0.186 0.000 1.049 276 E CA -0.195 56.290 56.400 0.142 0.000 0.876 276 E CB 0.487 30.184 29.700 -0.006 0.000 1.035 276 E HN 0.608 nan 8.360 nan 0.000 0.419 277 I N 4.116 124.735 120.570 0.081 0.000 2.428 277 I HA 0.102 4.312 4.170 0.067 0.000 0.296 277 I C 0.288 176.307 176.117 -0.163 0.000 0.985 277 I CA -0.842 60.395 61.300 -0.105 0.000 1.260 277 I CB 1.267 39.191 38.000 -0.127 0.000 1.389 277 I HN 0.503 nan 8.210 nan 0.000 0.484 278 N N 4.533 122.934 118.700 -0.498 0.000 2.448 278 N HA 0.067 4.847 4.740 0.067 0.000 0.250 278 N C 0.364 175.726 175.510 -0.246 0.000 1.136 278 N CA 0.184 52.868 53.050 -0.609 0.000 0.953 278 N CB 0.128 37.816 38.487 -1.330 0.000 1.251 278 N HN 0.433 nan 8.380 nan 0.000 0.502 279 N N 1.629 120.283 118.700 -0.076 0.000 2.453 279 N HA -0.159 4.621 4.740 0.067 0.000 0.183 279 N C 1.072 176.578 175.510 -0.007 0.000 1.041 279 N CA 0.809 53.862 53.050 0.005 0.000 0.900 279 N CB 0.086 38.625 38.487 0.086 0.000 0.961 279 N HN 0.749 nan 8.380 nan 0.000 0.443 280 Q N -0.459 119.311 119.800 -0.049 0.000 2.320 280 Q HA 0.107 4.487 4.340 0.067 0.000 0.201 280 Q C -0.048 175.906 176.000 -0.077 0.000 0.910 280 Q CA 0.236 56.003 55.803 -0.059 0.000 0.946 280 Q CB 0.351 29.051 28.738 -0.063 0.000 1.062 280 Q HN 0.002 nan 8.270 nan 0.000 0.503 281 K N 1.107 121.467 120.400 -0.067 0.000 2.376 281 K HA 0.554 4.913 4.320 0.067 0.000 0.257 281 K C -1.087 175.524 176.600 0.019 0.000 0.939 281 K CA -0.524 55.743 56.287 -0.034 0.000 0.809 281 K CB 1.734 34.196 32.500 -0.064 0.000 1.121 281 K HN 0.197 nan 8.250 nan 0.000 0.425 282 A N 4.690 127.484 122.820 -0.043 0.000 2.498 282 A HA 0.221 4.580 4.320 0.067 0.000 0.239 282 A C -1.690 175.781 177.584 -0.189 0.000 1.068 282 A CA -0.862 51.107 52.037 -0.113 0.000 0.766 282 A CB -0.050 18.900 19.000 -0.084 0.000 1.003 282 A HN 0.671 nan 8.150 nan 0.000 0.497 283 P HA 0.123 nan 4.420 nan 0.000 0.257 283 P C 0.138 177.100 177.300 -0.563 0.000 1.325 283 P CA 0.298 63.138 63.100 -0.433 0.000 0.850 283 P CB -0.015 31.474 31.700 -0.350 0.000 1.324 284 F N 1.666 121.527 119.950 -0.149 0.000 2.802 284 F HA 0.006 4.573 4.527 0.067 0.000 0.300 284 F C 1.789 177.510 175.800 -0.131 0.000 1.168 284 F CA 0.395 58.282 58.000 -0.188 0.000 1.433 284 F CB -0.969 37.878 39.000 -0.255 0.000 1.115 284 F HN 0.053 nan 8.300 nan 0.000 0.582 285 N N -0.902 117.788 118.700 -0.017 0.000 2.398 285 N HA -0.077 4.703 4.740 0.067 0.000 0.188 285 N C -0.265 175.228 175.510 -0.029 0.000 1.122 285 N CA 0.262 53.303 53.050 -0.016 0.000 0.866 285 N CB -0.348 38.121 38.487 -0.029 0.000 0.970 285 N HN 0.106 nan 8.380 nan 0.000 0.462 286 D N 0.642 121.012 120.400 -0.051 0.000 2.317 286 D HA 0.046 4.726 4.640 0.067 0.000 0.234 286 D C 0.822 177.104 176.300 -0.030 0.000 1.112 286 D CA -0.457 53.518 54.000 -0.043 0.000 0.840 286 D CB 2.251 43.019 40.800 -0.053 0.000 1.078 286 D HN -0.162 nan 8.370 nan 0.000 0.486 287 V N 5.695 125.601 119.914 -0.013 0.000 2.594 287 V HA -0.210 3.950 4.120 0.067 0.000 0.253 287 V C 2.143 178.224 176.094 -0.022 0.000 1.069 287 V CA 1.722 64.017 62.300 -0.009 0.000 1.082 287 V CB -0.205 31.623 31.823 0.008 0.000 0.680 287 V HN 0.509 nan 8.190 nan 0.000 0.469 288 R N -0.829 119.660 120.500 -0.018 0.000 2.075 288 R HA -0.096 4.284 4.340 0.067 0.000 0.232 288 R C 2.172 178.445 176.300 -0.044 0.000 1.126 288 R CA 1.596 57.685 56.100 -0.017 0.000 0.963 288 R CB -0.557 29.745 30.300 0.003 0.000 0.858 288 R HN 0.477 nan 8.270 nan 0.000 0.435 289 V N 1.321 121.199 119.914 -0.061 0.000 2.295 289 V HA -0.252 3.908 4.120 0.067 0.000 0.246 289 V C 2.312 178.324 176.094 -0.137 0.000 1.049 289 V CA 1.794 64.015 62.300 -0.132 0.000 1.024 289 V CB -0.502 31.201 31.823 -0.200 0.000 0.648 289 V HN 0.316 nan 8.190 nan 0.000 0.447 290 R N -0.103 120.346 120.500 -0.084 0.000 2.081 290 R HA -0.142 4.238 4.340 0.067 0.000 0.235 290 R C 2.339 178.580 176.300 -0.097 0.000 1.131 290 R CA 1.918 57.974 56.100 -0.074 0.000 0.960 290 R CB -0.946 29.332 30.300 -0.037 0.000 0.856 290 R HN 0.490 nan 8.270 nan 0.000 0.436 291 T N 1.156 115.653 114.554 -0.094 0.000 2.788 291 T HA -0.115 4.275 4.350 0.067 0.000 0.268 291 T C 2.014 176.638 174.700 -0.127 0.000 1.044 291 T CA 1.363 63.388 62.100 -0.126 0.000 1.139 291 T CB -0.210 68.604 68.868 -0.089 0.000 0.867 291 T HN 0.397 nan 8.240 nan 0.000 0.454 292 A N 1.342 124.101 122.820 -0.102 0.000 1.877 292 A HA 0.009 4.369 4.320 0.067 0.000 0.216 292 A C 2.310 179.827 177.584 -0.112 0.000 1.186 292 A CA 1.185 53.168 52.037 -0.091 0.000 0.620 292 A CB -0.860 18.075 19.000 -0.107 0.000 0.822 292 A HN 0.465 nan 8.150 nan 0.000 0.443 293 L N -0.657 120.445 121.223 -0.201 0.000 2.046 293 L HA -0.212 4.168 4.340 0.067 0.000 0.208 293 L C 2.677 179.642 176.870 0.158 0.000 1.077 293 L CA 1.983 56.666 54.840 -0.262 0.000 0.747 293 L CB -0.439 41.348 42.059 -0.452 0.000 0.896 293 L HN 0.497 nan 8.230 nan 0.000 0.432 294 K N 0.636 121.052 120.400 0.027 0.000 2.026 294 K HA -0.179 4.181 4.320 0.067 0.000 0.208 294 K C 2.124 178.659 176.600 -0.109 0.000 1.048 294 K CA 1.339 57.616 56.287 -0.017 0.000 0.929 294 K CB -0.036 32.334 32.500 -0.216 0.000 0.713 294 K HN 0.245 nan 8.250 nan 0.000 0.439 295 L N 0.169 121.290 121.223 -0.171 0.000 2.109 295 L HA -0.054 4.326 4.340 0.067 0.000 0.207 295 L C 2.520 179.454 176.870 0.105 0.000 1.086 295 L CA 0.931 55.700 54.840 -0.119 0.000 0.760 295 L CB -0.368 41.643 42.059 -0.079 0.000 0.910 295 L HN 0.264 nan 8.230 nan 0.000 0.437 296 A N -0.189 122.739 122.820 0.181 0.000 2.066 296 A HA -0.036 4.324 4.320 0.067 0.000 0.218 296 A C 1.252 179.030 177.584 0.323 0.000 1.157 296 A CA 0.155 52.352 52.037 0.266 0.000 0.670 296 A CB -0.372 18.800 19.000 0.288 0.000 0.804 296 A HN 0.301 nan 8.150 nan 0.000 0.453 297 L N 0.820 122.264 121.223 0.369 0.000 2.455 297 L HA 0.117 4.497 4.340 0.067 0.000 0.272 297 L C -0.554 176.389 176.870 0.121 0.000 1.174 297 L CA -0.306 54.607 54.840 0.121 0.000 0.869 297 L CB 0.498 42.625 42.059 0.113 0.000 1.130 297 L HN 0.137 nan 8.230 nan 0.000 0.474 298 D N 4.744 125.179 120.400 0.058 0.000 2.456 298 D HA 0.143 4.823 4.640 0.067 0.000 0.219 298 D C 1.049 177.390 176.300 0.069 0.000 1.126 298 D CA -0.220 53.827 54.000 0.079 0.000 0.890 298 D CB 0.824 41.654 40.800 0.049 0.000 1.025 298 D HN 0.553 nan 8.370 nan 0.000 0.511 299 R N 2.176 122.752 120.500 0.126 0.000 2.120 299 R HA -0.136 4.244 4.340 0.067 0.000 0.234 299 R C 1.460 177.805 176.300 0.075 0.000 1.123 299 R CA 1.382 57.561 56.100 0.131 0.000 0.975 299 R CB 0.034 30.475 30.300 0.234 0.000 0.866 299 R HN 0.412 nan 8.270 nan 0.000 0.446 300 D N 0.675 121.105 120.400 0.050 0.000 2.117 300 D HA -0.131 4.549 4.640 0.067 0.000 0.197 300 D C 1.699 178.001 176.300 0.003 0.000 0.987 300 D CA 1.130 55.141 54.000 0.018 0.000 0.829 300 D CB 0.071 40.873 40.800 0.002 0.000 0.961 300 D HN 0.150 nan 8.370 nan 0.000 0.460 301 I N -0.179 120.393 120.570 0.002 0.000 2.202 301 I HA -0.207 4.003 4.170 0.067 0.000 0.242 301 I C 2.146 178.243 176.117 -0.033 0.000 1.091 301 I CA 0.635 61.926 61.300 -0.015 0.000 1.368 301 I CB -0.193 37.798 38.000 -0.015 0.000 1.058 301 I HN 0.115 nan 8.210 nan 0.000 0.410 302 I N -0.040 120.513 120.570 -0.028 0.000 2.113 302 I HA -0.256 3.954 4.170 0.067 0.000 0.238 302 I C 2.408 178.474 176.117 -0.085 0.000 1.070 302 I CA 1.447 62.718 61.300 -0.048 0.000 1.332 302 I CB -0.401 37.591 38.000 -0.014 0.000 1.044 302 I HN -0.040 nan 8.210 nan 0.000 0.402 303 V N 0.910 120.785 119.914 -0.065 0.000 2.379 303 V HA -0.184 3.976 4.120 0.067 0.000 0.245 303 V C 1.774 177.792 176.094 -0.126 0.000 1.044 303 V CA 1.882 64.099 62.300 -0.139 0.000 1.036 303 V CB -0.733 31.048 31.823 -0.070 0.000 0.664 303 V HN 0.460 nan 8.190 nan 0.000 0.453 304 N N -0.486 118.174 118.700 -0.067 0.000 2.356 304 N HA 0.055 4.835 4.740 0.067 0.000 0.178 304 N C 1.570 177.051 175.510 -0.048 0.000 1.075 304 N CA 0.464 53.482 53.050 -0.053 0.000 0.889 304 N CB 0.332 38.803 38.487 -0.027 0.000 0.999 304 N HN 0.518 nan 8.380 nan 0.000 0.464 305 K N 0.331 120.702 120.400 -0.048 0.000 2.216 305 K HA 0.122 4.482 4.320 0.067 0.000 0.207 305 K C 1.907 178.477 176.600 -0.051 0.000 1.041 305 K CA 0.489 56.752 56.287 -0.040 0.000 0.966 305 K CB -0.097 32.386 32.500 -0.030 0.000 0.955 305 K HN -0.026 nan 8.250 nan 0.000 0.468 306 V N 1.081 120.957 119.914 -0.064 0.000 2.591 306 V HA -0.050 4.110 4.120 0.067 0.000 0.249 306 V C 1.893 177.928 176.094 -0.098 0.000 1.053 306 V CA 1.650 63.907 62.300 -0.072 0.000 1.068 306 V CB 0.038 31.819 31.823 -0.071 0.000 0.689 306 V HN 0.224 nan 8.190 nan 0.000 0.462 307 K N 0.136 120.453 120.400 -0.138 0.000 2.266 307 K HA 0.133 4.493 4.320 0.067 0.000 0.209 307 K C 1.037 177.533 176.600 -0.173 0.000 1.065 307 K CA 0.538 56.706 56.287 -0.198 0.000 0.946 307 K CB 0.000 32.305 32.500 -0.325 0.000 1.069 307 K HN 0.502 nan 8.250 nan 0.000 0.472 308 N N 1.502 120.105 118.700 -0.161 0.000 2.688 308 N HA -0.208 4.572 4.740 0.067 0.000 0.258 308 N C -0.582 174.889 175.510 -0.066 0.000 1.016 308 N CA 0.414 53.407 53.050 -0.095 0.000 0.747 308 N CB -0.408 38.061 38.487 -0.030 0.000 0.895 308 N HN 0.468 nan 8.380 nan 0.000 0.543 309 Q N -0.656 119.022 119.800 -0.204 0.000 2.194 309 Q HA 0.220 4.600 4.340 0.067 0.000 0.214 309 Q C 1.302 177.228 176.000 -0.124 0.000 0.838 309 Q CA 0.506 56.154 55.803 -0.259 0.000 0.972 309 Q CB 0.785 29.093 28.738 -0.716 0.000 1.131 309 Q HN 0.615 nan 8.270 nan 0.000 0.498 310 G N 1.152 109.894 108.800 -0.096 0.000 2.159 310 G HA2 -0.165 3.835 3.960 0.067 0.000 0.227 310 G HA3 -0.165 3.835 3.960 0.067 0.000 0.227 310 G C -0.293 174.562 174.900 -0.075 0.000 0.986 310 G CA -0.283 44.786 45.100 -0.053 0.000 0.651 310 G HN 0.286 nan 8.290 nan 0.000 0.523 311 D N -0.008 120.284 120.400 -0.181 0.000 2.357 311 D HA 0.455 5.135 4.640 0.067 0.000 0.242 311 D C 0.235 176.523 176.300 -0.019 0.000 1.153 311 D CA 0.181 54.088 54.000 -0.155 0.000 0.918 311 D CB 1.483 41.922 40.800 -0.601 0.000 1.181 311 D HN 0.083 nan 8.370 nan 0.000 0.435 312 L N 1.866 123.176 121.223 0.146 0.000 2.329 312 L HA 0.314 4.694 4.340 0.067 0.000 0.279 312 L C -2.318 174.679 176.870 0.212 0.000 1.014 312 L CA -1.843 53.129 54.840 0.219 0.000 0.814 312 L CB 1.488 43.757 42.059 0.350 0.000 1.257 312 L HN 0.053 nan 8.230 nan 0.000 0.424 313 P HA 0.114 nan 4.420 nan 0.000 0.262 313 P C -1.102 176.283 177.300 0.141 0.000 1.182 313 P CA 0.081 63.339 63.100 0.263 0.000 0.761 313 P CB 0.578 32.517 31.700 0.400 0.000 0.795 314 A N 3.444 126.170 122.820 -0.156 0.000 2.325 314 A HA 0.580 4.940 4.320 0.067 0.000 0.333 314 A C -0.456 176.962 177.584 -0.277 0.000 1.155 314 A CA -0.374 51.246 52.037 -0.695 0.000 0.814 314 A CB 0.428 18.785 19.000 -1.072 0.000 1.206 314 A HN 0.710 nan 8.150 nan 0.000 0.482 315 Y N -0.069 120.027 120.300 -0.341 0.000 2.610 315 Y HA 0.472 5.063 4.550 0.067 0.000 0.254 315 Y C 0.257 176.121 175.900 -0.059 0.000 1.110 315 Y CA -0.116 57.789 58.100 -0.325 0.000 1.238 315 Y CB -0.418 37.359 38.460 -1.139 0.000 1.322 315 Y HN 0.674 nan 8.280 nan 0.000 0.547 316 S N -1.750 113.789 115.700 -0.268 0.000 2.720 316 S HA 0.357 4.867 4.470 0.067 0.000 0.287 316 S C -0.328 174.259 174.600 -0.023 0.000 1.168 316 S CA -0.504 57.641 58.200 -0.091 0.000 0.832 316 S CB 1.430 64.501 63.200 -0.214 0.000 1.166 316 S HN 0.115 nan 8.310 nan 0.000 0.493 317 Y N 1.819 122.006 120.300 -0.188 0.000 2.205 317 Y HA 0.300 4.891 4.550 0.069 0.000 0.292 317 Y C 1.161 176.857 175.900 -0.340 0.000 1.119 317 Y CA 1.150 59.115 58.100 -0.225 0.000 1.117 317 Y CB -0.845 37.479 38.460 -0.227 0.000 1.037 317 Y HN 0.712 nan 8.280 nan 0.000 0.510 318 T N 5.184 119.428 114.554 -0.516 0.000 2.902 318 T HA 0.124 4.514 4.350 0.067 0.000 0.301 318 T C -2.578 171.564 174.700 -0.930 0.000 1.012 318 T CA -0.796 60.671 62.100 -1.055 0.000 1.151 318 T CB 0.696 69.208 68.868 -0.593 0.000 0.946 318 T HN 0.085 nan 8.240 nan 0.000 0.542 319 P HA 0.129 nan 4.420 nan 0.000 0.268 319 P C -1.778 174.863 177.300 -1.098 0.000 1.204 319 P CA -1.405 60.963 63.100 -1.221 0.000 0.768 319 P CB 0.251 31.157 31.700 -1.323 0.000 0.842 320 P HA -0.122 nan 4.420 nan 0.000 0.228 320 P C 0.422 177.537 177.300 -0.309 0.000 1.151 320 P CA 1.367 64.173 63.100 -0.490 0.000 0.770 320 P CB -0.408 31.118 31.700 -0.290 0.000 0.786 321 Y N -2.688 117.425 120.300 -0.311 0.000 2.524 321 Y HA 0.410 4.999 4.550 0.064 0.000 0.266 321 Y C 0.396 176.200 175.900 -0.160 0.000 1.180 321 Y CA -1.002 56.986 58.100 -0.185 0.000 1.244 321 Y CB -1.601 36.772 38.460 -0.144 0.000 1.125 321 Y HN -0.335 nan 8.280 nan 0.000 0.524 322 T N 2.098 116.381 114.554 -0.451 0.000 2.926 322 T HA -0.080 4.310 4.350 0.067 0.000 0.307 322 T C -0.174 174.431 174.700 -0.157 0.000 1.059 322 T CA -0.152 61.758 62.100 -0.317 0.000 1.122 322 T CB 0.387 69.001 68.868 -0.422 0.000 0.972 322 T HN 0.287 nan 8.240 nan 0.000 0.545 323 D N 1.034 121.380 120.400 -0.090 0.000 2.412 323 D HA 0.235 4.915 4.640 0.067 0.000 0.257 323 D C 1.260 177.536 176.300 -0.041 0.000 1.217 323 D CA 1.285 55.267 54.000 -0.029 0.000 0.897 323 D CB -0.125 40.681 40.800 0.009 0.000 1.132 323 D HN 0.852 nan 8.370 nan 0.000 0.493 324 G N 2.504 111.301 108.800 -0.005 0.000 2.179 324 G HA2 -0.102 3.898 3.960 0.067 0.000 0.220 324 G HA3 -0.102 3.898 3.960 0.067 0.000 0.220 324 G C 0.297 175.226 174.900 0.049 0.000 0.990 324 G CA 0.147 45.273 45.100 0.043 0.000 0.646 324 G HN 0.893 nan 8.290 nan 0.000 0.517 325 A N 0.312 123.110 122.820 -0.037 0.000 2.289 325 A HA 0.751 5.111 4.320 0.067 0.000 0.298 325 A C 0.381 177.951 177.584 -0.022 0.000 1.208 325 A CA 0.027 52.030 52.037 -0.056 0.000 0.845 325 A CB 0.523 19.412 19.000 -0.185 0.000 1.125 325 A HN 0.307 nan 8.150 nan 0.000 0.517 326 K N 3.518 123.923 120.400 0.008 0.000 3.029 326 K HA 0.321 4.681 4.320 0.067 0.000 0.169 326 K C -1.026 175.584 176.600 0.016 0.000 1.090 326 K CA -0.031 56.262 56.287 0.011 0.000 0.883 326 K CB 0.699 33.209 32.500 0.017 0.000 1.080 326 K HN 0.693 nan 8.250 nan 0.000 0.613 327 L N 1.033 122.265 121.223 0.015 0.000 2.418 327 L HA 0.351 4.731 4.340 0.067 0.000 0.265 327 L C 0.303 177.194 176.870 0.035 0.000 1.143 327 L CA -1.009 53.857 54.840 0.043 0.000 0.809 327 L CB 1.028 43.130 42.059 0.072 0.000 1.124 327 L HN -0.019 nan 8.230 nan 0.000 0.456 328 V N 1.623 121.549 119.914 0.020 0.000 2.364 328 V HA 0.095 4.254 4.120 0.067 0.000 0.272 328 V C 0.347 176.357 176.094 -0.141 0.000 1.036 328 V CA -0.537 61.736 62.300 -0.045 0.000 0.880 328 V CB 1.164 32.970 31.823 -0.028 0.000 0.991 328 V HN 0.743 nan 8.190 nan 0.000 0.460 329 E N 8.523 128.529 120.200 -0.323 0.000 2.351 329 E HA 0.170 4.560 4.350 0.067 0.000 0.266 329 E C -2.131 174.175 176.600 -0.490 0.000 1.031 329 E CA -1.380 54.571 56.400 -0.747 0.000 0.911 329 E CB 0.901 30.122 29.700 -0.798 0.000 0.986 329 E HN 0.473 nan 8.360 nan 0.000 0.446 330 P HA 0.002 nan 4.420 nan 0.000 0.272 330 P C 0.122 177.120 177.300 -0.503 0.000 1.223 330 P CA -0.156 62.682 63.100 -0.438 0.000 0.784 330 P CB 0.994 32.400 31.700 -0.489 0.000 0.923 331 E N 1.573 121.590 120.200 -0.305 0.000 2.160 331 E HA -0.140 4.250 4.350 0.067 0.000 0.195 331 E C 1.831 178.003 176.600 -0.714 0.000 0.991 331 E CA 1.302 57.539 56.400 -0.271 0.000 0.810 331 E CB -0.479 29.228 29.700 0.011 0.000 0.742 331 E HN 0.700 nan 8.360 nan 0.000 0.466 332 W N -0.406 120.324 121.300 -0.950 0.000 2.392 332 W HA -0.139 4.561 4.660 0.067 0.000 0.279 332 W C 1.638 177.800 176.519 -0.595 0.000 1.225 332 W CA 0.205 56.672 57.345 -1.463 0.000 1.233 332 W CB -1.146 27.735 29.460 -0.965 0.000 1.122 332 W HN -0.047 nan 8.180 nan 0.000 0.561 333 F N 2.782 122.129 119.950 -1.004 0.000 2.407 333 F HA 0.021 4.588 4.527 0.067 0.000 0.299 333 F C 2.175 177.805 175.800 -0.283 0.000 1.097 333 F CA 1.498 59.070 58.000 -0.713 0.000 1.422 333 F CB -0.175 38.223 39.000 -1.004 0.000 1.067 333 F HN -0.248 nan 8.300 nan 0.000 0.539 334 K N -0.883 119.379 120.400 -0.229 0.000 2.314 334 K HA -0.060 4.300 4.320 0.067 0.000 0.198 334 K C 0.309 176.968 176.600 0.099 0.000 1.045 334 K CA -0.005 56.226 56.287 -0.092 0.000 0.988 334 K CB -0.145 32.346 32.500 -0.015 0.000 0.783 334 K HN 0.060 nan 8.250 nan 0.000 0.484 335 W N 2.313 123.617 121.300 0.005 0.000 1.979 335 W HA 0.014 4.715 4.660 0.068 0.000 0.359 335 W C 1.215 177.742 176.519 0.014 0.000 1.354 335 W CA -1.159 56.210 57.345 0.040 0.000 1.359 335 W CB -0.518 29.007 29.460 0.108 0.000 1.248 335 W HN -0.061 nan 8.180 nan 0.000 0.641 336 S N -0.039 115.828 115.700 0.280 0.000 2.652 336 S HA 0.113 4.623 4.470 0.067 0.000 0.270 336 S C 0.744 175.458 174.600 0.191 0.000 1.243 336 S CA -0.423 57.869 58.200 0.153 0.000 0.999 336 S CB 1.599 64.852 63.200 0.087 0.000 0.973 336 S HN 0.394 nan 8.310 nan 0.000 0.544 337 Q N 0.928 120.808 119.800 0.135 0.000 2.167 337 Q HA -0.173 4.206 4.340 0.067 0.000 0.202 337 Q C 2.253 178.338 176.000 0.141 0.000 0.970 337 Q CA 2.308 58.200 55.803 0.149 0.000 0.855 337 Q CB -0.655 28.145 28.738 0.103 0.000 0.911 337 Q HN 0.974 nan 8.270 nan 0.000 0.438 338 Q N 0.088 119.947 119.800 0.100 0.000 2.084 338 Q HA -0.208 4.172 4.340 0.067 0.000 0.202 338 Q C 1.928 177.973 176.000 0.075 0.000 0.978 338 Q CA 2.133 57.980 55.803 0.074 0.000 0.844 338 Q CB -0.380 28.384 28.738 0.043 0.000 0.898 338 Q HN 0.359 nan 8.270 nan 0.000 0.426 339 K N 0.191 120.638 120.400 0.079 0.000 2.057 339 K HA -0.119 4.241 4.320 0.067 0.000 0.206 339 K C 2.238 178.938 176.600 0.165 0.000 1.050 339 K CA 1.207 57.507 56.287 0.021 0.000 0.935 339 K CB -0.006 32.424 32.500 -0.118 0.000 0.715 339 K HN 0.225 nan 8.250 nan 0.000 0.439 340 R N 0.353 121.071 120.500 0.363 0.000 2.096 340 R HA -0.073 4.307 4.340 0.067 0.000 0.235 340 R C 2.068 178.507 176.300 0.232 0.000 1.127 340 R CA 1.482 57.833 56.100 0.418 0.000 0.968 340 R CB -0.368 30.159 30.300 0.379 0.000 0.861 340 R HN 0.295 nan 8.270 nan 0.000 0.440 341 N N 0.778 119.578 118.700 0.167 0.000 2.084 341 N HA -0.157 4.623 4.740 0.067 0.000 0.190 341 N C 1.618 177.182 175.510 0.091 0.000 1.030 341 N CA 1.173 54.296 53.050 0.121 0.000 0.849 341 N CB -0.242 38.305 38.487 0.100 0.000 1.012 341 N HN 0.212 nan 8.380 nan 0.000 0.423 342 E N 0.915 121.157 120.200 0.071 0.000 2.058 342 E HA -0.202 4.188 4.350 0.067 0.000 0.194 342 E C 1.862 178.493 176.600 0.051 0.000 0.997 342 E CA 0.843 57.269 56.400 0.043 0.000 0.801 342 E CB -0.286 29.420 29.700 0.010 0.000 0.746 342 E HN 0.437 nan 8.360 nan 0.000 0.450 343 E N 1.115 121.362 120.200 0.079 0.000 2.085 343 E HA -0.155 4.235 4.350 0.067 0.000 0.194 343 E C 1.906 178.559 176.600 0.089 0.000 0.994 343 E CA 1.535 57.998 56.400 0.106 0.000 0.801 343 E CB -0.281 29.555 29.700 0.226 0.000 0.743 343 E HN 0.202 nan 8.360 nan 0.000 0.453 344 A N 0.801 123.675 122.820 0.089 0.000 1.858 344 A HA -0.238 4.122 4.320 0.067 0.000 0.216 344 A C 2.110 179.713 177.584 0.031 0.000 1.190 344 A CA 2.045 54.110 52.037 0.048 0.000 0.617 344 A CB -0.532 18.501 19.000 0.056 0.000 0.827 344 A HN 0.240 nan 8.150 nan 0.000 0.443 345 K N -0.359 120.066 120.400 0.041 0.000 2.057 345 K HA -0.178 4.182 4.320 0.067 0.000 0.207 345 K C 2.246 178.868 176.600 0.036 0.000 1.049 345 K CA 1.621 57.929 56.287 0.034 0.000 0.931 345 K CB -0.189 32.334 32.500 0.038 0.000 0.714 345 K HN 0.531 nan 8.250 nan 0.000 0.440 346 K N 1.459 121.880 120.400 0.037 0.000 2.044 346 K HA -0.173 4.187 4.320 0.067 0.000 0.210 346 K C 2.073 178.695 176.600 0.035 0.000 1.049 346 K CA 1.350 57.657 56.287 0.033 0.000 0.927 346 K CB -0.133 32.385 32.500 0.031 0.000 0.713 346 K HN 0.059 nan 8.250 nan 0.000 0.443 347 L N 0.885 122.130 121.223 0.036 0.000 2.046 347 L HA -0.185 4.195 4.340 0.067 0.000 0.208 347 L C 2.505 179.401 176.870 0.043 0.000 1.077 347 L CA 0.919 55.777 54.840 0.031 0.000 0.747 347 L CB -0.311 41.760 42.059 0.020 0.000 0.896 347 L HN 0.275 nan 8.230 nan 0.000 0.432 348 L N -0.656 120.593 121.223 0.044 0.000 2.093 348 L HA -0.163 4.217 4.340 0.067 0.000 0.208 348 L C 2.855 179.819 176.870 0.156 0.000 1.085 348 L CA 1.067 55.966 54.840 0.098 0.000 0.755 348 L CB -0.585 41.491 42.059 0.028 0.000 0.904 348 L HN 0.258 nan 8.230 nan 0.000 0.435 349 A N -0.005 122.869 122.820 0.090 0.000 1.902 349 A HA -0.241 4.118 4.320 0.067 0.000 0.217 349 A C 2.065 179.673 177.584 0.041 0.000 1.181 349 A CA 1.689 53.768 52.037 0.070 0.000 0.623 349 A CB -0.443 18.583 19.000 0.043 0.000 0.818 349 A HN 0.451 nan 8.150 nan 0.000 0.443 350 E N -0.384 119.837 120.200 0.035 0.000 2.153 350 E HA -0.086 4.304 4.350 0.067 0.000 0.194 350 E C 2.003 178.604 176.600 0.002 0.000 0.988 350 E CA 0.822 57.230 56.400 0.013 0.000 0.811 350 E CB -0.238 29.471 29.700 0.016 0.000 0.746 350 E HN 0.629 nan 8.360 nan 0.000 0.466 351 A N -0.005 122.839 122.820 0.040 0.000 2.206 351 A HA 0.178 4.538 4.320 0.067 0.000 0.211 351 A C 1.737 179.234 177.584 -0.145 0.000 1.158 351 A CA 1.011 53.063 52.037 0.024 0.000 0.761 351 A CB -0.156 18.955 19.000 0.186 0.000 0.801 351 A HN 0.363 nan 8.150 nan 0.000 0.473 352 G N -2.514 106.187 108.800 -0.166 0.000 2.184 352 G HA2 -0.173 3.827 3.960 0.067 0.000 0.206 352 G HA3 -0.173 3.827 3.960 0.067 0.000 0.206 352 G C -0.071 174.569 174.900 -0.434 0.000 0.995 352 G CA -0.167 44.734 45.100 -0.332 0.000 0.651 352 G HN 0.292 nan 8.290 nan 0.000 0.511 353 F N 2.330 122.253 119.950 -0.044 0.000 2.396 353 F HA 0.637 5.204 4.527 0.067 0.000 0.343 353 F C 1.135 176.920 175.800 -0.024 0.000 1.104 353 F CA 0.507 58.485 58.000 -0.036 0.000 1.161 353 F CB 1.695 40.670 39.000 -0.041 0.000 1.146 353 F HN 0.216 nan 8.300 nan 0.000 0.522 354 T N -1.159 113.482 114.554 0.144 0.000 2.831 354 T HA 0.663 5.053 4.350 0.067 0.000 0.287 354 T C 0.798 175.547 174.700 0.081 0.000 1.070 354 T CA -0.366 61.782 62.100 0.080 0.000 1.010 354 T CB 1.433 70.319 68.868 0.030 0.000 1.264 354 T HN 0.535 nan 8.240 nan 0.000 0.532 355 A N 0.242 123.093 122.820 0.051 0.000 1.933 355 A HA -0.041 4.319 4.320 0.067 0.000 0.218 355 A C 1.860 179.469 177.584 0.041 0.000 1.175 355 A CA 2.311 54.373 52.037 0.043 0.000 0.628 355 A CB -1.319 17.699 19.000 0.029 0.000 0.814 355 A HN 1.011 nan 8.150 nan 0.000 0.444 356 D N -1.231 119.190 120.400 0.034 0.000 2.323 356 D HA -0.014 4.666 4.640 0.067 0.000 0.209 356 D C 0.638 176.960 176.300 0.037 0.000 0.973 356 D CA 0.719 54.736 54.000 0.028 0.000 0.874 356 D CB 0.024 40.833 40.800 0.016 0.000 0.930 356 D HN 0.304 nan 8.370 nan 0.000 0.521 357 K N 1.324 121.756 120.400 0.054 0.000 2.877 357 K HA 0.265 4.625 4.320 0.067 0.000 0.176 357 K C -2.613 174.098 176.600 0.184 0.000 1.075 357 K CA -1.526 54.806 56.287 0.076 0.000 0.939 357 K CB 1.861 34.371 32.500 0.017 0.000 1.237 357 K HN 0.211 nan 8.250 nan 0.000 0.607 358 P HA 0.080 nan 4.420 nan 0.000 0.275 358 P C -0.503 176.905 177.300 0.180 0.000 1.266 358 P CA -0.804 62.396 63.100 0.167 0.000 0.793 358 P CB 0.749 32.488 31.700 0.066 0.000 1.074 359 L N 0.702 121.871 121.223 -0.090 0.000 2.265 359 L HA 0.423 4.803 4.340 0.067 0.000 0.288 359 L C -0.601 176.236 176.870 -0.055 0.000 1.058 359 L CA 0.687 55.322 54.840 -0.341 0.000 0.809 359 L CB -0.021 41.529 42.059 -0.848 0.000 1.179 359 L HN 0.267 nan 8.230 nan 0.000 0.429 360 T N 6.895 121.484 114.554 0.059 0.000 2.879 360 T HA 0.717 5.107 4.350 0.067 0.000 0.290 360 T C -0.875 173.946 174.700 0.202 0.000 0.993 360 T CA -0.137 61.990 62.100 0.044 0.000 0.975 360 T CB 0.727 69.612 68.868 0.029 0.000 0.981 360 T HN 0.496 nan 8.240 nan 0.000 0.439 361 F N -0.337 119.652 119.950 0.065 0.000 2.745 361 F HA 0.715 5.282 4.527 0.066 0.000 0.316 361 F C -1.398 174.470 175.800 0.113 0.000 1.155 361 F CA -1.357 56.724 58.000 0.134 0.000 0.937 361 F CB 0.894 40.073 39.000 0.297 0.000 1.361 361 F HN 0.211 nan 8.300 nan 0.000 0.472 362 D N 1.794 122.405 120.400 0.352 0.000 2.193 362 D HA 0.392 5.072 4.640 0.067 0.000 0.249 362 D C -1.074 175.422 176.300 0.326 0.000 1.034 362 D CA -0.080 54.057 54.000 0.230 0.000 0.902 362 D CB 2.613 43.539 40.800 0.210 0.000 1.182 362 D HN 0.665 nan 8.370 nan 0.000 0.436 363 L N 3.020 124.390 121.223 0.246 0.000 2.353 363 L HA 0.269 4.649 4.340 0.067 0.000 0.270 363 L C -1.237 175.827 176.870 0.324 0.000 1.003 363 L CA -0.891 54.135 54.840 0.309 0.000 0.862 363 L CB 1.007 43.219 42.059 0.255 0.000 1.221 363 L HN 0.159 nan 8.230 nan 0.000 0.430 364 L N 6.237 127.646 121.223 0.309 0.000 2.305 364 L HA 0.483 4.863 4.340 0.067 0.000 0.281 364 L C -0.942 176.152 176.870 0.374 0.000 1.085 364 L CA 0.199 55.196 54.840 0.262 0.000 0.813 364 L CB 0.865 43.029 42.059 0.175 0.000 1.157 364 L HN 0.503 nan 8.230 nan 0.000 0.436 365 Y N 2.802 123.175 120.300 0.121 0.000 2.571 365 Y HA 0.552 5.141 4.550 0.066 0.000 0.341 365 Y C -0.905 174.743 175.900 -0.420 0.000 1.076 365 Y CA -1.614 56.430 58.100 -0.094 0.000 1.029 365 Y CB 0.711 39.174 38.460 0.004 0.000 1.308 365 Y HN 0.719 nan 8.280 nan 0.000 0.461 366 N N 0.835 118.989 118.700 -0.909 0.000 2.514 366 N HA 0.103 4.883 4.740 0.067 0.000 0.277 366 N C -0.616 174.830 175.510 -0.107 0.000 1.126 366 N CA -0.269 52.377 53.050 -0.674 0.000 0.978 366 N CB 1.220 39.247 38.487 -0.766 0.000 1.106 366 N HN 0.802 nan 8.380 nan 0.000 0.461 367 T N 1.316 115.798 114.554 -0.121 0.000 2.718 367 T HA 0.058 4.448 4.350 0.067 0.000 0.265 367 T C 0.304 175.084 174.700 0.134 0.000 1.014 367 T CA 0.632 62.746 62.100 0.024 0.000 1.172 367 T CB -0.458 68.403 68.868 -0.012 0.000 1.007 367 T HN 0.737 nan 8.240 nan 0.000 0.500 368 S N 1.939 117.770 115.700 0.218 0.000 2.606 368 S HA 0.169 4.679 4.470 0.067 0.000 0.290 368 S C 0.233 174.869 174.600 0.059 0.000 1.103 368 S CA -0.854 57.404 58.200 0.097 0.000 0.870 368 S CB 1.226 64.456 63.200 0.050 0.000 1.077 368 S HN 0.555 nan 8.310 nan 0.000 0.448 369 D N 1.833 122.225 120.400 -0.014 0.000 2.097 369 D HA -0.071 4.609 4.640 0.067 0.000 0.197 369 D C 1.920 178.177 176.300 -0.072 0.000 0.984 369 D CA 1.418 55.404 54.000 -0.024 0.000 0.826 369 D CB -0.059 40.721 40.800 -0.033 0.000 0.973 369 D HN 0.435 nan 8.370 nan 0.000 0.460 370 L N 1.407 122.543 121.223 -0.146 0.000 1.989 370 L HA -0.189 4.191 4.340 0.067 0.000 0.211 370 L C 2.229 179.016 176.870 -0.137 0.000 1.071 370 L CA 1.895 56.623 54.840 -0.188 0.000 0.749 370 L CB -0.818 41.071 42.059 -0.283 0.000 0.890 370 L HN 0.075 nan 8.230 nan 0.000 0.431 371 H N -0.102 118.993 119.070 0.043 0.000 2.389 371 H HA -0.140 4.455 4.556 0.066 0.000 0.299 371 H C 2.185 177.320 175.328 -0.322 0.000 1.081 371 H CA 1.584 57.633 56.048 0.003 0.000 1.345 371 H CB -0.284 29.547 29.762 0.115 0.000 1.393 371 H HN 0.461 nan 8.280 nan 0.000 0.520 372 K N 1.573 121.808 120.400 -0.276 0.000 2.026 372 K HA -0.129 4.231 4.320 0.067 0.000 0.208 372 K C 1.972 178.425 176.600 -0.245 0.000 1.048 372 K CA 1.153 57.147 56.287 -0.488 0.000 0.929 372 K CB 0.122 32.565 32.500 -0.095 0.000 0.713 372 K HN 0.142 nan 8.250 nan 0.000 0.439 373 K N 0.618 120.942 120.400 -0.127 0.000 2.057 373 K HA -0.122 4.238 4.320 0.067 0.000 0.207 373 K C 2.226 178.773 176.600 -0.088 0.000 1.049 373 K CA 1.349 57.581 56.287 -0.091 0.000 0.931 373 K CB -0.157 32.300 32.500 -0.072 0.000 0.714 373 K HN 0.210 nan 8.250 nan 0.000 0.440 374 L N 0.347 121.530 121.223 -0.065 0.000 2.093 374 L HA -0.143 4.237 4.340 0.067 0.000 0.208 374 L C 2.574 179.429 176.870 -0.024 0.000 1.085 374 L CA 0.991 55.816 54.840 -0.024 0.000 0.755 374 L CB -0.519 41.564 42.059 0.040 0.000 0.904 374 L HN 0.170 nan 8.230 nan 0.000 0.435 375 A N 0.153 122.931 122.820 -0.071 0.000 1.930 375 A HA -0.117 4.243 4.320 0.067 0.000 0.217 375 A C 2.214 179.711 177.584 -0.146 0.000 1.175 375 A CA 1.171 53.137 52.037 -0.119 0.000 0.627 375 A CB -0.529 18.336 19.000 -0.225 0.000 0.815 375 A HN 0.330 nan 8.150 nan 0.000 0.443 376 I N -0.252 120.238 120.570 -0.134 0.000 2.226 376 I HA -0.275 3.935 4.170 0.067 0.000 0.245 376 I C 2.984 179.042 176.117 -0.098 0.000 1.100 376 I CA 1.025 62.270 61.300 -0.092 0.000 1.374 376 I CB -0.338 37.621 38.000 -0.070 0.000 1.057 376 I HN 0.360 nan 8.210 nan 0.000 0.413 377 A N 0.443 123.200 122.820 -0.105 0.000 1.877 377 A HA -0.163 4.197 4.320 0.067 0.000 0.216 377 A C 2.434 179.918 177.584 -0.167 0.000 1.186 377 A CA 1.820 53.791 52.037 -0.109 0.000 0.620 377 A CB -1.013 17.930 19.000 -0.095 0.000 0.822 377 A HN 0.233 nan 8.150 nan 0.000 0.443 378 V N -0.141 119.623 119.914 -0.251 0.000 2.343 378 V HA -0.256 3.904 4.120 0.067 0.000 0.247 378 V C 3.058 178.894 176.094 -0.431 0.000 1.051 378 V CA 1.959 63.960 62.300 -0.499 0.000 1.036 378 V CB -1.218 30.161 31.823 -0.741 0.000 0.654 378 V HN 0.631 nan 8.190 nan 0.000 0.451 379 A N -0.658 122.027 122.820 -0.226 0.000 1.902 379 A HA -0.248 4.112 4.320 0.067 0.000 0.217 379 A C 2.574 180.146 177.584 -0.019 0.000 1.181 379 A CA 2.309 54.309 52.037 -0.061 0.000 0.623 379 A CB -0.806 18.165 19.000 -0.049 0.000 0.818 379 A HN 0.505 nan 8.150 nan 0.000 0.443 380 S N -0.489 115.180 115.700 -0.053 0.000 2.368 380 S HA -0.110 4.400 4.470 0.067 0.000 0.224 380 S C 1.914 176.511 174.600 -0.005 0.000 1.029 380 S CA 1.382 59.569 58.200 -0.022 0.000 0.988 380 S CB -0.530 62.650 63.200 -0.034 0.000 0.838 380 S HN 0.474 nan 8.310 nan 0.000 0.462 381 I N -0.035 120.505 120.570 -0.050 0.000 2.226 381 I HA -0.152 4.058 4.170 0.067 0.000 0.245 381 I C 2.195 178.368 176.117 0.093 0.000 1.100 381 I CA 1.064 62.347 61.300 -0.029 0.000 1.374 381 I CB -0.358 37.564 38.000 -0.130 0.000 1.057 381 I HN 0.414 nan 8.210 nan 0.000 0.413 382 W N 1.423 122.710 121.300 -0.022 0.000 2.388 382 W HA -0.158 4.542 4.660 0.067 0.000 0.294 382 W C 2.656 179.163 176.519 -0.020 0.000 1.212 382 W CA 0.986 58.323 57.345 -0.013 0.000 1.271 382 W CB -0.733 28.718 29.460 -0.015 0.000 1.126 382 W HN 0.087 nan 8.180 nan 0.000 0.535 383 K N 1.247 121.760 120.400 0.188 0.000 2.025 383 K HA -0.185 4.175 4.320 0.067 0.000 0.207 383 K C 2.003 178.649 176.600 0.077 0.000 1.049 383 K CA 1.918 58.259 56.287 0.091 0.000 0.933 383 K CB -0.606 31.923 32.500 0.048 0.000 0.714 383 K HN -0.024 nan 8.250 nan 0.000 0.438 384 K N -0.348 120.097 120.400 0.074 0.000 2.057 384 K HA -0.083 4.277 4.320 0.067 0.000 0.206 384 K C 1.272 177.914 176.600 0.069 0.000 1.050 384 K CA 1.570 57.891 56.287 0.057 0.000 0.935 384 K CB -0.058 32.467 32.500 0.042 0.000 0.715 384 K HN 0.121 nan 8.250 nan 0.000 0.439 385 N N 0.211 118.972 118.700 0.101 0.000 2.395 385 N HA -0.051 4.729 4.740 0.067 0.000 0.175 385 N C 1.108 176.680 175.510 0.104 0.000 1.029 385 N CA 0.650 53.765 53.050 0.109 0.000 0.897 385 N CB 0.281 38.856 38.487 0.147 0.000 0.991 385 N HN 0.160 nan 8.380 nan 0.000 0.441 386 L N -1.250 120.038 121.223 0.108 0.000 3.086 386 L HA 0.427 4.807 4.340 0.067 0.000 0.274 386 L C 0.662 177.548 176.870 0.027 0.000 1.184 386 L CA 0.382 55.257 54.840 0.057 0.000 1.002 386 L CB 0.038 42.120 42.059 0.038 0.000 1.383 386 L HN 0.183 nan 8.230 nan 0.000 0.582 387 G N 0.876 109.701 108.800 0.041 0.000 2.198 387 G HA2 -0.216 3.784 3.960 0.067 0.000 0.260 387 G HA3 -0.216 3.784 3.960 0.067 0.000 0.260 387 G C 0.190 175.089 174.900 -0.002 0.000 1.025 387 G CA 0.556 45.670 45.100 0.024 0.000 0.769 387 G HN 0.835 nan 8.290 nan 0.000 0.507 388 V N -2.976 116.933 119.914 -0.008 0.000 2.612 388 V HA 0.808 4.968 4.120 0.067 0.000 0.301 388 V C -0.003 176.046 176.094 -0.075 0.000 1.046 388 V CA -1.764 60.499 62.300 -0.060 0.000 0.946 388 V CB 1.940 33.714 31.823 -0.082 0.000 1.003 388 V HN 0.183 nan 8.190 nan 0.000 0.459 389 N N 2.113 120.732 118.700 -0.134 0.000 2.400 389 N HA 0.667 5.447 4.740 0.067 0.000 0.288 389 N C -1.110 174.206 175.510 -0.322 0.000 1.024 389 N CA -0.279 52.684 53.050 -0.146 0.000 0.894 389 N CB 2.118 40.555 38.487 -0.083 0.000 1.173 389 N HN 0.634 nan 8.380 nan 0.000 0.487 390 V N 2.275 122.027 119.914 -0.270 0.000 2.656 390 V HA 0.352 4.512 4.120 0.067 0.000 0.307 390 V C -0.468 175.535 176.094 -0.151 0.000 1.051 390 V CA -0.858 61.215 62.300 -0.378 0.000 0.893 390 V CB 1.955 33.571 31.823 -0.345 0.000 0.999 390 V HN 0.609 nan 8.190 nan 0.000 0.426 391 N N 3.900 122.540 118.700 -0.101 0.000 2.444 391 N HA 0.547 5.327 4.740 0.067 0.000 0.262 391 N C -1.120 174.426 175.510 0.060 0.000 0.974 391 N CA -0.640 52.409 53.050 -0.002 0.000 0.933 391 N CB 1.494 39.993 38.487 0.019 0.000 1.137 391 N HN 0.385 nan 8.380 nan 0.000 0.498 392 L N 2.262 123.540 121.223 0.092 0.000 2.349 392 L HA 0.282 4.662 4.340 0.067 0.000 0.275 392 L C 0.029 177.009 176.870 0.184 0.000 1.115 392 L CA 0.356 55.311 54.840 0.192 0.000 0.820 392 L CB 0.627 42.825 42.059 0.231 0.000 1.135 392 L HN 0.532 nan 8.230 nan 0.000 0.445 393 E N 2.701 123.011 120.200 0.184 0.000 2.263 393 E HA 0.304 4.694 4.350 0.067 0.000 0.268 393 E C -1.116 175.336 176.600 -0.247 0.000 0.884 393 E CA -0.769 55.646 56.400 0.026 0.000 0.766 393 E CB 1.506 31.232 29.700 0.043 0.000 1.196 393 E HN 0.565 nan 8.360 nan 0.000 0.416 394 N N 2.864 121.312 118.700 -0.419 0.000 2.487 394 N HA 0.267 5.047 4.740 0.067 0.000 0.292 394 N C -0.673 174.638 175.510 -0.332 0.000 1.108 394 N CA -0.549 52.035 53.050 -0.776 0.000 0.956 394 N CB 1.869 39.905 38.487 -0.753 0.000 1.176 394 N HN 0.431 nan 8.380 nan 0.000 0.484 395 Q N 0.180 119.814 119.800 -0.277 0.000 2.389 395 Q HA 0.247 4.627 4.340 0.067 0.000 0.277 395 Q C -0.991 174.977 176.000 -0.054 0.000 1.082 395 Q CA -0.866 54.884 55.803 -0.088 0.000 0.810 395 Q CB 2.229 30.985 28.738 0.030 0.000 1.374 395 Q HN 0.540 nan 8.270 nan 0.000 0.422 396 E N 1.032 121.240 120.200 0.014 0.000 2.418 396 E HA -0.120 4.270 4.350 0.067 0.000 0.261 396 E C 0.467 177.176 176.600 0.182 0.000 1.070 396 E CA 0.151 56.597 56.400 0.077 0.000 0.931 396 E CB 0.435 30.180 29.700 0.076 0.000 0.954 396 E HN 0.717 nan 8.360 nan 0.000 0.439 397 W N 3.276 124.577 121.300 0.001 0.000 2.290 397 W HA -0.363 4.338 4.660 0.067 0.000 0.328 397 W C 1.855 178.465 176.519 0.153 0.000 1.272 397 W CA 2.132 59.525 57.345 0.080 0.000 1.262 397 W CB -0.030 29.450 29.460 0.034 0.000 1.151 397 W HN 0.566 nan 8.180 nan 0.000 0.473 398 K N -0.516 119.970 120.400 0.143 0.000 2.063 398 K HA -0.181 4.179 4.320 0.067 0.000 0.208 398 K C 1.940 178.518 176.600 -0.037 0.000 1.048 398 K CA 2.205 58.479 56.287 -0.022 0.000 0.928 398 K CB -0.413 32.134 32.500 0.078 0.000 0.713 398 K HN 0.028 nan 8.250 nan 0.000 0.442 399 T N 0.774 115.347 114.554 0.031 0.000 2.777 399 T HA -0.125 4.265 4.350 0.067 0.000 0.266 399 T C 1.325 176.030 174.700 0.007 0.000 1.040 399 T CA 1.198 63.309 62.100 0.018 0.000 1.141 399 T CB -0.348 68.543 68.868 0.038 0.000 0.868 399 T HN 0.308 nan 8.240 nan 0.000 0.444 400 F N 2.104 121.966 119.950 -0.146 0.000 2.095 400 F HA -0.075 4.491 4.527 0.066 0.000 0.298 400 F C 1.829 177.451 175.800 -0.297 0.000 1.104 400 F CA 1.205 59.081 58.000 -0.207 0.000 1.232 400 F CB -0.603 38.296 39.000 -0.169 0.000 0.987 400 F HN 0.060 nan 8.300 nan 0.000 0.475 401 L N -0.031 120.921 121.223 -0.452 0.000 2.056 401 L HA -0.194 4.186 4.340 0.067 0.000 0.207 401 L C 2.224 178.930 176.870 -0.273 0.000 1.078 401 L CA 1.813 56.319 54.840 -0.557 0.000 0.749 401 L CB -0.985 40.776 42.059 -0.498 0.000 0.901 401 L HN 0.177 nan 8.230 nan 0.000 0.433 402 D N -0.329 119.981 120.400 -0.149 0.000 2.123 402 D HA -0.188 4.492 4.640 0.067 0.000 0.196 402 D C 1.996 178.256 176.300 -0.067 0.000 0.992 402 D CA 1.729 55.700 54.000 -0.048 0.000 0.833 402 D CB 0.167 40.943 40.800 -0.039 0.000 0.954 402 D HN 0.110 nan 8.370 nan 0.000 0.455 403 T N -0.282 114.190 114.554 -0.137 0.000 2.720 403 T HA -0.152 4.238 4.350 0.067 0.000 0.268 403 T C 1.992 176.575 174.700 -0.195 0.000 1.037 403 T CA 1.288 63.310 62.100 -0.130 0.000 1.144 403 T CB -0.206 68.577 68.868 -0.141 0.000 0.864 403 T HN 0.196 nan 8.240 nan 0.000 0.444 404 R N 0.014 120.229 120.500 -0.475 0.000 2.075 404 R HA -0.043 4.337 4.340 0.067 0.000 0.232 404 R C 2.495 178.726 176.300 -0.116 0.000 1.126 404 R CA 1.157 56.892 56.100 -0.609 0.000 0.963 404 R CB -0.347 29.391 30.300 -0.936 0.000 0.858 404 R HN 0.504 nan 8.270 nan 0.000 0.435 405 H N 0.815 119.842 119.070 -0.071 0.000 2.387 405 H HA -0.080 4.516 4.556 0.066 0.000 0.299 405 H C 1.971 177.394 175.328 0.158 0.000 1.090 405 H CA 1.282 57.360 56.048 0.051 0.000 1.332 405 H CB 0.135 29.871 29.762 -0.043 0.000 1.386 405 H HN 0.365 nan 8.280 nan 0.000 0.516 406 Q N -0.103 119.804 119.800 0.178 0.000 2.226 406 Q HA -0.042 4.338 4.340 0.067 0.000 0.204 406 Q C 1.072 177.094 176.000 0.037 0.000 0.975 406 Q CA 0.674 56.537 55.803 0.101 0.000 0.866 406 Q CB 0.134 28.906 28.738 0.056 0.000 0.915 406 Q HN 0.589 nan 8.270 nan 0.000 0.440 407 G N 1.400 110.248 108.800 0.080 0.000 2.338 407 G HA2 -0.282 3.718 3.960 0.067 0.000 0.296 407 G HA3 -0.282 3.718 3.960 0.067 0.000 0.296 407 G C 0.457 175.189 174.900 -0.280 0.000 1.040 407 G CA 0.754 45.681 45.100 -0.287 0.000 1.004 407 G HN 0.466 nan 8.290 nan 0.000 0.509 408 T N -2.899 111.620 114.554 -0.059 0.000 3.111 408 T HA 0.514 4.904 4.350 0.067 0.000 0.284 408 T C 0.880 175.556 174.700 -0.040 0.000 0.983 408 T CA 0.329 62.379 62.100 -0.084 0.000 0.900 408 T CB -0.004 68.851 68.868 -0.022 0.000 1.132 408 T HN 1.187 nan 8.240 nan 0.000 0.531 409 F N 1.481 121.384 119.950 -0.077 0.000 2.299 409 F HA 0.727 5.294 4.527 0.067 0.000 0.293 409 F C 0.633 176.383 175.800 -0.082 0.000 1.252 409 F CA -0.794 57.173 58.000 -0.055 0.000 1.160 409 F CB 0.250 39.209 39.000 -0.068 0.000 1.405 409 F HN -0.263 nan 8.300 nan 0.000 0.517 410 D N -0.305 120.089 120.400 -0.011 0.000 2.999 410 D HA 0.223 4.902 4.640 0.067 0.000 0.273 410 D C -0.422 175.537 176.300 -0.568 0.000 1.485 410 D CA 0.829 54.587 54.000 -0.403 0.000 1.101 410 D CB 0.272 41.032 40.800 -0.066 0.000 1.109 410 D HN 0.248 nan 8.370 nan 0.000 0.368 411 V N 0.591 120.477 119.914 -0.047 0.000 2.656 411 V HA 0.750 4.910 4.120 0.067 0.000 0.307 411 V C -0.769 175.540 176.094 0.359 0.000 1.051 411 V CA -0.882 61.480 62.300 0.104 0.000 0.893 411 V CB 1.815 33.697 31.823 0.098 0.000 0.999 411 V HN 0.336 nan 8.190 nan 0.000 0.426 412 A N 4.053 127.061 122.820 0.315 0.000 2.386 412 A HA 0.770 5.130 4.320 0.067 0.000 0.311 412 A C -0.220 177.470 177.584 0.175 0.000 1.068 412 A CA -0.773 51.360 52.037 0.160 0.000 0.743 412 A CB 1.498 20.310 19.000 -0.313 0.000 1.258 412 A HN 0.754 nan 8.150 nan 0.000 0.429 413 R N 1.206 121.854 120.500 0.247 0.000 2.640 413 R HA 0.419 4.799 4.340 0.067 0.000 0.270 413 R C -0.268 175.850 176.300 -0.303 0.000 1.024 413 R CA 1.171 57.218 56.100 -0.089 0.000 1.085 413 R CB 0.312 30.605 30.300 -0.013 0.000 0.963 413 R HN 1.180 nan 8.270 nan 0.000 0.426 414 A N 1.755 124.106 122.820 -0.782 0.000 2.602 414 A HA 0.748 5.108 4.320 0.067 0.000 0.290 414 A C -0.993 176.081 177.584 -0.850 0.000 1.114 414 A CA -0.142 51.411 52.037 -0.805 0.000 0.683 414 A CB 1.984 20.216 19.000 -1.280 0.000 1.281 414 A HN 0.829 nan 8.150 nan 0.000 0.416 415 G N -0.669 107.934 108.800 -0.329 0.000 2.596 415 G HA2 0.473 4.473 3.960 0.067 0.000 0.300 415 G HA3 0.473 4.473 3.960 0.067 0.000 0.300 415 G C -1.436 173.657 174.900 0.322 0.000 1.370 415 G CA -0.233 44.926 45.100 0.100 0.000 1.170 415 G HN 1.011 nan 8.290 nan 0.000 0.594 416 W N 2.849 124.283 121.300 0.224 0.000 2.632 416 W HA 0.597 5.300 4.660 0.071 0.000 0.328 416 W C -1.004 175.373 176.519 -0.236 0.000 1.044 416 W CA -0.760 56.553 57.345 -0.053 0.000 1.225 416 W CB 2.085 31.456 29.460 -0.148 0.000 1.396 416 W HN 0.572 nan 8.180 nan 0.000 0.499 417 c N 3.915 121.998 118.600 -0.861 0.000 2.456 417 c HA 0.657 5.266 4.570 0.067 0.000 0.325 417 c C 0.803 174.338 174.090 -0.926 0.000 1.217 417 c CA -0.571 55.323 56.329 -0.724 0.000 1.687 417 c CB 0.645 42.785 42.510 -0.616 0.000 2.270 417 c HN 0.700 nan 8.230 nan 0.000 0.499 418 A N 2.065 124.603 122.820 -0.469 0.000 2.520 418 A HA 0.195 4.555 4.320 0.067 0.000 0.235 418 A C 0.835 178.245 177.584 -0.289 0.000 1.065 418 A CA 0.389 52.215 52.037 -0.352 0.000 0.764 418 A CB 0.201 19.157 19.000 -0.073 0.000 1.002 418 A HN 0.932 nan 8.150 nan 0.000 0.502 419 D N -0.854 119.421 120.400 -0.209 0.000 2.338 419 D HA 0.156 4.836 4.640 0.067 0.000 0.208 419 D C -0.298 176.120 176.300 0.197 0.000 0.997 419 D CA 1.431 55.453 54.000 0.037 0.000 0.880 419 D CB 0.180 41.038 40.800 0.097 0.000 0.980 419 D HN 0.676 nan 8.370 nan 0.000 0.509 420 Y N -1.490 118.831 120.300 0.034 0.000 2.544 420 Y HA 0.474 5.062 4.550 0.064 0.000 0.342 420 Y C -0.611 175.275 175.900 -0.024 0.000 1.062 420 Y CA -1.545 56.560 58.100 0.008 0.000 1.023 420 Y CB 0.472 38.928 38.460 -0.006 0.000 1.308 420 Y HN -0.404 nan 8.280 nan 0.000 0.457 421 N N 3.064 121.804 118.700 0.068 0.000 2.739 421 N HA 0.171 4.951 4.740 0.067 0.000 0.266 421 N C -1.119 174.348 175.510 -0.072 0.000 1.168 421 N CA 0.443 53.475 53.050 -0.030 0.000 1.055 421 N CB -0.248 38.256 38.487 0.027 0.000 1.393 421 N HN 0.776 nan 8.380 nan 0.000 0.514 422 E N 2.269 122.338 120.200 -0.218 0.000 2.378 422 E HA 0.224 4.614 4.350 0.067 0.000 0.283 422 E C -2.376 173.962 176.600 -0.437 0.000 0.979 422 E CA -1.486 54.740 56.400 -0.289 0.000 0.795 422 E CB 1.832 31.354 29.700 -0.297 0.000 1.221 422 E HN 0.070 nan 8.360 nan 0.000 0.428 423 P HA -0.147 nan 4.420 nan 0.000 0.217 423 P C 1.153 178.091 177.300 -0.603 0.000 1.148 423 P CA 2.062 64.779 63.100 -0.638 0.000 0.828 423 P CB 0.121 31.255 31.700 -0.944 0.000 0.783 424 T N -4.794 109.377 114.554 -0.639 0.000 3.051 424 T HA -0.064 4.326 4.350 0.067 0.000 0.269 424 T C 1.946 176.447 174.700 -0.331 0.000 1.127 424 T CA 1.125 63.014 62.100 -0.352 0.000 1.107 424 T CB -1.053 67.763 68.868 -0.087 0.000 0.898 424 T HN -0.017 nan 8.240 nan 0.000 0.517 425 S N -0.229 115.124 115.700 -0.578 0.000 2.419 425 S HA 0.034 4.544 4.470 0.067 0.000 0.233 425 S C 1.273 175.744 174.600 -0.214 0.000 1.016 425 S CA 0.592 58.391 58.200 -0.668 0.000 0.974 425 S CB -0.533 62.002 63.200 -1.109 0.000 0.786 425 S HN 0.561 nan 8.310 nan 0.000 0.492 426 F N 1.052 120.812 119.950 -0.317 0.000 2.164 426 F HA 0.304 4.869 4.527 0.064 0.000 0.287 426 F C 1.981 177.644 175.800 -0.228 0.000 1.086 426 F CA 0.629 58.417 58.000 -0.353 0.000 1.249 426 F CB -0.578 38.074 39.000 -0.579 0.000 1.059 426 F HN 0.092 nan 8.300 nan 0.000 0.490 427 L N 0.123 121.362 121.223 0.027 0.000 2.127 427 L HA -0.249 4.131 4.340 0.067 0.000 0.211 427 L C 1.886 178.836 176.870 0.134 0.000 1.089 427 L CA 0.957 55.902 54.840 0.174 0.000 0.757 427 L CB -0.692 41.412 42.059 0.074 0.000 0.899 427 L HN 0.168 nan 8.230 nan 0.000 0.434 428 N N -0.486 118.128 118.700 -0.143 0.000 2.381 428 N HA -0.136 4.644 4.740 0.067 0.000 0.182 428 N C 1.897 177.300 175.510 -0.178 0.000 1.025 428 N CA 1.711 54.605 53.050 -0.259 0.000 0.888 428 N CB -0.370 37.563 38.487 -0.924 0.000 0.965 428 N HN 0.459 nan 8.380 nan 0.000 0.438 429 T N -2.379 112.037 114.554 -0.230 0.000 3.072 429 T HA 0.053 4.443 4.350 0.067 0.000 0.266 429 T C 1.410 176.005 174.700 -0.175 0.000 1.127 429 T CA 0.554 62.506 62.100 -0.247 0.000 1.107 429 T CB 0.002 68.478 68.868 -0.654 0.000 0.910 429 T HN -0.025 nan 8.240 nan 0.000 0.513 430 M N 0.744 120.304 119.600 -0.066 0.000 2.371 430 M HA 0.415 4.935 4.480 0.067 0.000 0.246 430 M C 0.311 176.661 176.300 0.083 0.000 1.103 430 M CA -0.143 55.066 55.300 -0.151 0.000 1.010 430 M CB -0.517 31.746 32.600 -0.561 0.000 1.457 430 M HN 0.296 nan 8.290 nan 0.000 0.486 431 L N 0.162 121.528 121.223 0.238 0.000 2.483 431 L HA 0.010 4.390 4.340 0.067 0.000 0.276 431 L C 1.791 178.729 176.870 0.112 0.000 1.213 431 L CA -0.296 54.697 54.840 0.256 0.000 0.843 431 L CB 0.293 42.484 42.059 0.220 0.000 1.107 431 L HN 0.187 nan 8.230 nan 0.000 0.487 432 S N 1.073 116.819 115.700 0.076 0.000 2.372 432 S HA -0.201 4.309 4.470 0.067 0.000 0.227 432 S C 1.127 175.735 174.600 0.013 0.000 1.044 432 S CA 1.952 60.154 58.200 0.003 0.000 1.050 432 S CB -0.273 62.924 63.200 -0.005 0.000 0.901 432 S HN 0.922 nan 8.310 nan 0.000 0.447 433 D N 0.503 120.928 120.400 0.041 0.000 2.358 433 D HA 0.157 4.837 4.640 0.067 0.000 0.224 433 D C 0.258 176.583 176.300 0.042 0.000 1.123 433 D CA -0.061 53.960 54.000 0.035 0.000 0.833 433 D CB -0.305 40.519 40.800 0.039 0.000 0.946 433 D HN 0.157 nan 8.370 nan 0.000 0.505 434 S N 0.220 115.954 115.700 0.055 0.000 2.549 434 S HA 0.153 4.663 4.470 0.067 0.000 0.279 434 S C 1.551 176.159 174.600 0.012 0.000 1.321 434 S CA 0.029 58.275 58.200 0.078 0.000 1.054 434 S CB 0.945 64.213 63.200 0.112 0.000 0.899 434 S HN 0.278 nan 8.310 nan 0.000 0.497 435 S N 3.849 119.547 115.700 -0.003 0.000 2.469 435 S HA -0.092 4.418 4.470 0.067 0.000 0.238 435 S C 0.944 175.536 174.600 -0.013 0.000 0.998 435 S CA 1.213 59.394 58.200 -0.031 0.000 0.957 435 S CB -0.658 62.500 63.200 -0.071 0.000 0.764 435 S HN 0.856 nan 8.310 nan 0.000 0.514 436 N N 1.624 120.292 118.700 -0.053 0.000 2.336 436 N HA 0.145 4.925 4.740 0.067 0.000 0.189 436 N C -0.055 175.308 175.510 -0.244 0.000 1.113 436 N CA -0.087 52.879 53.050 -0.140 0.000 0.858 436 N CB -0.011 38.323 38.487 -0.255 0.000 0.970 436 N HN 0.264 nan 8.380 nan 0.000 0.471 437 N N 1.224 119.803 118.700 -0.202 0.000 2.508 437 N HA 0.009 4.789 4.740 0.067 0.000 0.253 437 N C 0.451 175.680 175.510 -0.468 0.000 1.145 437 N CA 0.151 53.025 53.050 -0.294 0.000 0.973 437 N CB 0.375 38.742 38.487 -0.200 0.000 1.305 437 N HN 0.159 nan 8.380 nan 0.000 0.506 438 T N -0.755 113.517 114.554 -0.471 0.000 3.129 438 T HA 0.145 4.535 4.350 0.067 0.000 0.251 438 T C 1.530 176.094 174.700 -0.227 0.000 1.117 438 T CA 0.340 62.135 62.100 -0.508 0.000 1.034 438 T CB 0.177 68.727 68.868 -0.530 0.000 0.968 438 T HN 0.311 nan 8.240 nan 0.000 0.526 439 A N 1.056 123.753 122.820 -0.204 0.000 2.119 439 A HA 0.141 4.501 4.320 0.067 0.000 0.216 439 A C 0.851 178.464 177.584 0.048 0.000 1.152 439 A CA 0.575 52.594 52.037 -0.029 0.000 0.708 439 A CB -0.866 18.051 19.000 -0.137 0.000 0.805 439 A HN 0.699 nan 8.150 nan 0.000 0.460 440 H N -3.641 115.416 119.070 -0.022 0.000 2.791 440 H HA -0.231 4.365 4.556 0.067 0.000 0.302 440 H C -0.292 175.036 175.328 -0.001 0.000 1.198 440 H CA 1.022 57.056 56.048 -0.023 0.000 1.145 440 H CB -2.320 27.413 29.762 -0.049 0.000 1.385 440 H HN 0.690 nan 8.280 nan 0.000 0.409 441 Y N 1.398 121.631 120.300 -0.113 0.000 2.313 441 Y HA 0.423 5.013 4.550 0.067 0.000 0.332 441 Y C -0.192 175.636 175.900 -0.120 0.000 1.071 441 Y CA -0.727 57.289 58.100 -0.140 0.000 1.169 441 Y CB 0.821 39.135 38.460 -0.244 0.000 1.192 441 Y HN 0.091 nan 8.280 nan 0.000 0.487 442 K N 5.059 125.126 120.400 -0.554 0.000 2.656 442 K HA 0.314 4.674 4.320 0.067 0.000 0.241 442 K C -1.359 174.897 176.600 -0.573 0.000 0.967 442 K CA -0.561 55.463 56.287 -0.438 0.000 0.946 442 K CB 1.553 33.938 32.500 -0.191 0.000 1.164 442 K HN 0.549 nan 8.250 nan 0.000 0.459 443 S N 3.381 118.730 115.700 -0.585 0.000 2.756 443 S HA 0.379 4.889 4.470 0.067 0.000 0.303 443 S C -2.210 172.357 174.600 -0.056 0.000 1.135 443 S CA -1.724 56.276 58.200 -0.332 0.000 1.066 443 S CB 1.130 64.117 63.200 -0.356 0.000 1.008 443 S HN 0.214 nan 8.310 nan 0.000 0.482 444 P HA 0.000 nan 4.420 nan 0.000 0.218 444 P C 1.350 178.680 177.300 0.050 0.000 1.149 444 P CA 1.211 64.320 63.100 0.015 0.000 0.817 444 P CB 0.131 31.831 31.700 -0.001 0.000 0.785 445 A N -1.208 121.651 122.820 0.065 0.000 1.898 445 A HA -0.166 4.194 4.320 0.067 0.000 0.216 445 A C 2.093 179.752 177.584 0.125 0.000 1.181 445 A CA 1.145 53.232 52.037 0.083 0.000 0.620 445 A CB -1.765 17.288 19.000 0.089 0.000 0.819 445 A HN 0.155 nan 8.150 nan 0.000 0.442 446 F N 1.294 121.272 119.950 0.046 0.000 2.102 446 F HA -0.191 4.376 4.527 0.066 0.000 0.298 446 F C 1.777 177.621 175.800 0.073 0.000 1.105 446 F CA 2.121 60.176 58.000 0.092 0.000 1.239 446 F CB -0.150 38.962 39.000 0.186 0.000 0.991 446 F HN 0.227 nan 8.300 nan 0.000 0.474 447 D N 0.428 120.943 120.400 0.191 0.000 2.123 447 D HA -0.209 4.471 4.640 0.067 0.000 0.196 447 D C 2.104 178.401 176.300 -0.006 0.000 0.992 447 D CA 1.410 55.465 54.000 0.092 0.000 0.833 447 D CB -0.390 40.476 40.800 0.110 0.000 0.954 447 D HN 0.169 nan 8.370 nan 0.000 0.455 448 K N 0.847 121.248 120.400 0.002 0.000 2.026 448 K HA -0.040 4.320 4.320 0.067 0.000 0.208 448 K C 2.147 178.719 176.600 -0.047 0.000 1.048 448 K CA 0.797 57.077 56.287 -0.011 0.000 0.929 448 K CB -0.643 31.859 32.500 0.003 0.000 0.713 448 K HN 0.127 nan 8.250 nan 0.000 0.439 449 L N 0.386 121.557 121.223 -0.087 0.000 2.013 449 L HA -0.213 4.167 4.340 0.067 0.000 0.212 449 L C 2.229 179.022 176.870 -0.128 0.000 1.073 449 L CA 0.970 55.741 54.840 -0.114 0.000 0.753 449 L CB -0.542 41.431 42.059 -0.143 0.000 0.890 449 L HN 0.178 nan 8.230 nan 0.000 0.432 450 I N 0.101 120.552 120.570 -0.198 0.000 2.252 450 I HA -0.221 3.989 4.170 0.067 0.000 0.245 450 I C 2.849 178.974 176.117 0.014 0.000 1.102 450 I CA 1.533 62.782 61.300 -0.085 0.000 1.385 450 I CB -1.687 36.229 38.000 -0.141 0.000 1.064 450 I HN 0.183 nan 8.210 nan 0.000 0.414 451 A N 0.673 123.500 122.820 0.010 0.000 1.940 451 A HA -0.225 4.135 4.320 0.067 0.000 0.219 451 A C 1.929 179.516 177.584 0.004 0.000 1.176 451 A CA 1.953 54.011 52.037 0.035 0.000 0.631 451 A CB -0.639 18.379 19.000 0.031 0.000 0.814 451 A HN 0.352 nan 8.150 nan 0.000 0.446 452 D N -0.442 119.948 120.400 -0.017 0.000 2.264 452 D HA -0.101 4.578 4.640 0.067 0.000 0.208 452 D C 2.236 178.512 176.300 -0.040 0.000 0.966 452 D CA 1.722 55.704 54.000 -0.030 0.000 0.864 452 D CB -0.488 40.288 40.800 -0.041 0.000 0.933 452 D HN 0.670 nan 8.370 nan 0.000 0.499 453 T N -1.482 113.053 114.554 -0.032 0.000 2.881 453 T HA -0.083 4.307 4.350 0.067 0.000 0.270 453 T C 1.875 176.575 174.700 -0.000 0.000 1.068 453 T CA 0.647 62.718 62.100 -0.049 0.000 1.131 453 T CB -0.249 68.617 68.868 -0.003 0.000 0.871 453 T HN 0.159 nan 8.240 nan 0.000 0.479 454 L N -0.434 120.793 121.223 0.007 0.000 2.667 454 L HA 0.363 4.743 4.340 0.067 0.000 0.232 454 L C 2.099 178.947 176.870 -0.035 0.000 1.138 454 L CA 0.085 54.916 54.840 -0.015 0.000 0.921 454 L CB 0.040 42.050 42.059 -0.082 0.000 1.180 454 L HN 0.167 nan 8.230 nan 0.000 0.487 455 K N 0.204 120.585 120.400 -0.031 0.000 2.404 455 K HA 0.114 4.474 4.320 0.067 0.000 0.194 455 K C 0.313 176.903 176.600 -0.017 0.000 1.023 455 K CA 0.108 56.380 56.287 -0.025 0.000 1.094 455 K CB 0.706 33.191 32.500 -0.025 0.000 0.841 455 K HN 0.171 nan 8.250 nan 0.000 0.523 456 V N -2.745 117.158 119.914 -0.019 0.000 2.769 456 V HA 0.706 4.866 4.120 0.067 0.000 0.312 456 V C -0.135 175.958 176.094 -0.002 0.000 1.058 456 V CA -0.984 61.306 62.300 -0.016 0.000 0.952 456 V CB 1.642 33.444 31.823 -0.034 0.000 1.019 456 V HN -0.065 nan 8.190 nan 0.000 0.445 457 A N 2.006 124.832 122.820 0.011 0.000 3.041 457 A HA 0.572 4.932 4.320 0.067 0.000 0.307 457 A C -0.108 177.491 177.584 0.025 0.000 1.116 457 A CA -0.063 51.992 52.037 0.029 0.000 1.001 457 A CB -0.730 18.305 19.000 0.057 0.000 1.112 457 A HN 0.932 nan 8.150 nan 0.000 0.556 458 D N -0.581 119.822 120.400 0.005 0.000 2.863 458 D HA 0.254 4.934 4.640 0.067 0.000 0.245 458 D C -0.236 176.055 176.300 -0.014 0.000 1.211 458 D CA -0.322 53.679 54.000 0.001 0.000 0.888 458 D CB 1.523 42.319 40.800 -0.006 0.000 1.483 458 D HN 0.022 nan 8.370 nan 0.000 0.533 459 D N 1.656 122.057 120.400 0.003 0.000 2.144 459 D HA -0.100 4.580 4.640 0.067 0.000 0.199 459 D C 1.451 177.733 176.300 -0.029 0.000 0.984 459 D CA 1.251 55.252 54.000 0.000 0.000 0.834 459 D CB 0.305 41.124 40.800 0.031 0.000 0.955 459 D HN 0.453 nan 8.370 nan 0.000 0.465 460 T N 0.698 115.238 114.554 -0.023 0.000 2.857 460 T HA -0.105 4.285 4.350 0.067 0.000 0.266 460 T C 1.950 176.612 174.700 -0.063 0.000 1.048 460 T CA 0.881 62.962 62.100 -0.031 0.000 1.139 460 T CB -0.071 68.789 68.868 -0.015 0.000 0.874 460 T HN 0.248 nan 8.240 nan 0.000 0.455 461 Q N 0.541 120.301 119.800 -0.067 0.000 2.119 461 Q HA 0.016 4.396 4.340 0.067 0.000 0.201 461 Q C 2.579 178.477 176.000 -0.171 0.000 0.972 461 Q CA 0.976 56.725 55.803 -0.090 0.000 0.847 461 Q CB -0.120 28.578 28.738 -0.067 0.000 0.903 461 Q HN 0.392 nan 8.270 nan 0.000 0.433 462 R N 0.118 120.489 120.500 -0.214 0.000 2.083 462 R HA -0.105 4.275 4.340 0.067 0.000 0.237 462 R C 2.519 178.413 176.300 -0.677 0.000 1.137 462 R CA 1.595 57.423 56.100 -0.452 0.000 0.951 462 R CB -0.170 29.903 30.300 -0.377 0.000 0.851 462 R HN 0.086 nan 8.270 nan 0.000 0.434 463 S N 0.440 115.947 115.700 -0.322 0.000 2.382 463 S HA -0.148 4.362 4.470 0.067 0.000 0.228 463 S C 1.600 176.136 174.600 -0.106 0.000 1.027 463 S CA 1.241 59.354 58.200 -0.144 0.000 0.991 463 S CB -0.090 63.099 63.200 -0.019 0.000 0.823 463 S HN 0.373 nan 8.310 nan 0.000 0.469 464 E N 0.609 120.740 120.200 -0.115 0.000 2.106 464 E HA -0.057 4.333 4.350 0.067 0.000 0.192 464 E C 1.984 178.537 176.600 -0.078 0.000 0.984 464 E CA 0.721 57.081 56.400 -0.067 0.000 0.806 464 E CB -0.185 29.482 29.700 -0.055 0.000 0.750 464 E HN 0.425 nan 8.360 nan 0.000 0.458 465 L N 0.051 121.177 121.223 -0.162 0.000 2.056 465 L HA -0.185 4.195 4.340 0.067 0.000 0.207 465 L C 2.281 179.113 176.870 -0.063 0.000 1.078 465 L CA 0.908 55.660 54.840 -0.147 0.000 0.749 465 L CB -0.364 41.564 42.059 -0.218 0.000 0.901 465 L HN 0.162 nan 8.230 nan 0.000 0.433 466 Y N -0.114 120.156 120.300 -0.049 0.000 2.181 466 Y HA -0.190 4.400 4.550 0.067 0.000 0.288 466 Y C 2.639 178.521 175.900 -0.030 0.000 1.146 466 Y CA 0.559 58.626 58.100 -0.055 0.000 1.164 466 Y CB -1.287 37.135 38.460 -0.064 0.000 0.982 466 Y HN 0.122 nan 8.280 nan 0.000 0.515 467 A N 0.419 123.311 122.820 0.120 0.000 1.883 467 A HA -0.184 4.176 4.320 0.067 0.000 0.217 467 A C 2.245 179.872 177.584 0.071 0.000 1.186 467 A CA 1.784 53.866 52.037 0.075 0.000 0.624 467 A CB -0.405 18.621 19.000 0.042 0.000 0.822 467 A HN 0.165 nan 8.150 nan 0.000 0.444 468 K N 0.147 120.576 120.400 0.049 0.000 2.148 468 K HA 0.045 4.405 4.320 0.067 0.000 0.204 468 K C 2.131 178.780 176.600 0.081 0.000 1.050 468 K CA 1.299 57.617 56.287 0.051 0.000 0.942 468 K CB -1.054 31.459 32.500 0.023 0.000 0.724 468 K HN 0.465 nan 8.250 nan 0.000 0.446 469 A N 1.717 124.579 122.820 0.069 0.000 1.898 469 A HA -0.150 4.210 4.320 0.067 0.000 0.216 469 A C 2.065 179.817 177.584 0.280 0.000 1.181 469 A CA 1.308 53.397 52.037 0.085 0.000 0.620 469 A CB -0.218 18.702 19.000 -0.133 0.000 0.819 469 A HN 0.201 nan 8.150 nan 0.000 0.442 470 E N -0.005 120.314 120.200 0.199 0.000 2.106 470 E HA -0.204 4.186 4.350 0.067 0.000 0.192 470 E C 2.194 178.889 176.600 0.159 0.000 0.984 470 E CA 1.298 57.807 56.400 0.181 0.000 0.806 470 E CB -0.354 29.415 29.700 0.114 0.000 0.750 470 E HN 0.772 nan 8.360 nan 0.000 0.458 471 Q N 0.297 120.179 119.800 0.138 0.000 2.084 471 Q HA -0.228 4.152 4.340 0.067 0.000 0.202 471 Q C 2.220 178.306 176.000 0.144 0.000 0.978 471 Q CA 1.546 57.423 55.803 0.125 0.000 0.844 471 Q CB -0.127 28.668 28.738 0.095 0.000 0.898 471 Q HN 0.102 nan 8.270 nan 0.000 0.426 472 Q N 0.885 120.796 119.800 0.184 0.000 2.050 472 Q HA -0.176 4.204 4.340 0.067 0.000 0.202 472 Q C 1.842 177.962 176.000 0.199 0.000 0.980 472 Q CA 1.205 57.141 55.803 0.221 0.000 0.840 472 Q CB -0.332 28.598 28.738 0.320 0.000 0.898 472 Q HN 0.321 nan 8.270 nan 0.000 0.424 473 L N 0.599 121.924 121.223 0.170 0.000 2.042 473 L HA -0.164 4.216 4.340 0.067 0.000 0.210 473 L C 1.833 178.656 176.870 -0.078 0.000 1.076 473 L CA 2.490 57.265 54.840 -0.108 0.000 0.749 473 L CB -0.786 41.163 42.059 -0.183 0.000 0.893 473 L HN 0.414 nan 8.230 nan 0.000 0.432 474 D N -0.838 119.588 120.400 0.043 0.000 2.117 474 D HA -0.259 4.421 4.640 0.067 0.000 0.198 474 D C 2.257 178.612 176.300 0.091 0.000 0.982 474 D CA 1.410 55.473 54.000 0.104 0.000 0.828 474 D CB -0.110 40.825 40.800 0.224 0.000 0.967 474 D HN 0.301 nan 8.370 nan 0.000 0.464 475 K N -0.076 120.385 120.400 0.102 0.000 2.103 475 K HA -0.161 4.199 4.320 0.067 0.000 0.207 475 K C 0.789 177.429 176.600 0.065 0.000 1.048 475 K CA 1.670 58.012 56.287 0.092 0.000 0.930 475 K CB -0.001 32.562 32.500 0.104 0.000 0.716 475 K HN 0.121 nan 8.250 nan 0.000 0.444 476 D N 0.302 120.742 120.400 0.067 0.000 2.349 476 D HA 0.016 4.696 4.640 0.067 0.000 0.215 476 D C -0.203 176.097 176.300 0.001 0.000 1.016 476 D CA 0.360 54.402 54.000 0.070 0.000 0.870 476 D CB 0.341 41.261 40.800 0.200 0.000 0.917 476 D HN 0.062 nan 8.370 nan 0.000 0.524 477 S N 0.069 115.741 115.700 -0.046 0.000 3.550 477 S HA -0.249 4.261 4.470 0.067 0.000 0.372 477 S C 1.431 175.957 174.600 -0.123 0.000 0.966 477 S CA 0.291 58.440 58.200 -0.086 0.000 1.229 477 S CB -1.190 61.960 63.200 -0.084 0.000 0.917 477 S HN 0.527 nan 8.310 nan 0.000 0.496 478 A N 0.392 123.058 122.820 -0.256 0.000 1.902 478 A HA 0.243 4.603 4.320 0.067 0.000 0.217 478 A C 1.010 178.441 177.584 -0.255 0.000 1.181 478 A CA 1.520 53.325 52.037 -0.387 0.000 0.623 478 A CB -0.400 18.003 19.000 -0.994 0.000 0.818 478 A HN 1.097 nan 8.150 nan 0.000 0.443 479 I N -5.569 114.866 120.570 -0.225 0.000 3.322 479 I HA 0.676 4.886 4.170 0.067 0.000 0.313 479 I C -1.091 175.046 176.117 0.033 0.000 1.129 479 I CA -1.259 59.996 61.300 -0.075 0.000 0.963 479 I CB 2.311 40.196 38.000 -0.191 0.000 1.273 479 I HN -0.245 nan 8.210 nan 0.000 0.473 480 V N 2.664 122.693 119.914 0.192 0.000 2.266 480 V HA 0.402 4.562 4.120 0.067 0.000 0.271 480 V C -2.383 173.879 176.094 0.280 0.000 1.032 480 V CA -1.530 60.919 62.300 0.247 0.000 0.806 480 V CB 0.601 32.667 31.823 0.405 0.000 1.052 480 V HN 0.606 nan 8.190 nan 0.000 0.449 481 P HA 0.160 nan 4.420 nan 0.000 0.268 481 P C 0.455 177.862 177.300 0.177 0.000 1.204 481 P CA 0.397 63.593 63.100 0.160 0.000 0.768 481 P CB 1.494 33.250 31.700 0.094 0.000 0.842 482 V N 2.352 122.318 119.914 0.087 0.000 3.001 482 V HA 0.211 4.371 4.120 0.067 0.000 0.228 482 V C -0.158 175.942 176.094 0.011 0.000 1.204 482 V CA 1.021 63.371 62.300 0.083 0.000 1.247 482 V CB -0.448 31.412 31.823 0.063 0.000 1.093 482 V HN 0.576 nan 8.190 nan 0.000 0.504 483 Y N -2.254 117.963 120.300 -0.137 0.000 2.609 483 Y HA 0.742 5.331 4.550 0.065 0.000 0.336 483 Y C -1.630 174.096 175.900 -0.290 0.000 1.129 483 Y CA -2.451 55.485 58.100 -0.274 0.000 1.040 483 Y CB 0.482 38.825 38.460 -0.195 0.000 1.310 483 Y HN 0.089 nan 8.280 nan 0.000 0.460 484 Y N 1.610 122.118 120.300 0.348 0.000 2.313 484 Y HA 0.427 5.018 4.550 0.067 0.000 0.332 484 Y C -0.410 175.807 175.900 0.528 0.000 1.071 484 Y CA -0.915 57.398 58.100 0.355 0.000 1.169 484 Y CB 0.296 38.953 38.460 0.327 0.000 1.192 484 Y HN 0.555 nan 8.280 nan 0.000 0.487 485 Y N 1.504 122.111 120.300 0.511 0.000 2.314 485 Y HA 0.384 4.975 4.550 0.067 0.000 0.334 485 Y C 0.496 176.622 175.900 0.377 0.000 1.266 485 Y CA -0.973 57.416 58.100 0.482 0.000 1.391 485 Y CB 0.557 39.261 38.460 0.407 0.000 1.306 485 Y HN 0.402 nan 8.280 nan 0.000 0.558 486 V N -0.075 120.105 119.914 0.443 0.000 2.850 486 V HA 0.482 4.642 4.120 0.067 0.000 0.315 486 V C -0.296 175.996 176.094 0.331 0.000 1.064 486 V CA -1.258 61.219 62.300 0.295 0.000 0.979 486 V CB 1.812 33.696 31.823 0.103 0.000 1.039 486 V HN 0.749 nan 8.190 nan 0.000 0.452 487 N N 2.450 121.222 118.700 0.119 0.000 2.602 487 N HA 0.507 5.287 4.740 0.067 0.000 0.238 487 N C -0.340 175.098 175.510 -0.120 0.000 1.084 487 N CA 0.146 53.067 53.050 -0.215 0.000 0.952 487 N CB 0.487 38.606 38.487 -0.614 0.000 1.244 487 N HN 1.150 nan 8.380 nan 0.000 0.512 488 A N 3.932 126.704 122.820 -0.080 0.000 2.271 488 A HA 0.790 5.150 4.320 0.067 0.000 0.317 488 A C -0.119 177.408 177.584 -0.095 0.000 1.245 488 A CA -0.660 51.343 52.037 -0.056 0.000 0.857 488 A CB 0.559 19.501 19.000 -0.096 0.000 1.175 488 A HN 0.802 nan 8.150 nan 0.000 0.512 489 R N 1.468 121.919 120.500 -0.083 0.000 2.716 489 R HA 0.728 5.108 4.340 0.067 0.000 0.271 489 R C -1.809 174.376 176.300 -0.191 0.000 1.028 489 R CA -0.958 55.046 56.100 -0.160 0.000 0.883 489 R CB 0.913 31.078 30.300 -0.225 0.000 1.250 489 R HN 0.410 nan 8.270 nan 0.000 0.465 490 L N 1.293 122.308 121.223 -0.347 0.000 2.309 490 L HA 0.717 5.097 4.340 0.067 0.000 0.282 490 L C -0.687 175.944 176.870 -0.398 0.000 1.036 490 L CA -1.348 53.181 54.840 -0.519 0.000 0.806 490 L CB 1.886 43.243 42.059 -1.170 0.000 1.220 490 L HN 0.339 nan 8.230 nan 0.000 0.429 491 V N 2.740 122.547 119.914 -0.178 0.000 2.525 491 V HA 0.329 4.489 4.120 0.067 0.000 0.299 491 V C -0.020 176.012 176.094 -0.104 0.000 1.034 491 V CA -1.115 61.124 62.300 -0.103 0.000 0.863 491 V CB 1.838 33.564 31.823 -0.163 0.000 0.999 491 V HN 0.606 nan 8.190 nan 0.000 0.423 492 K N 4.707 124.931 120.400 -0.292 0.000 2.336 492 K HA 0.196 4.556 4.320 0.067 0.000 0.262 492 K C -1.669 174.460 176.600 -0.784 0.000 0.992 492 K CA -1.586 54.187 56.287 -0.857 0.000 0.927 492 K CB 0.886 32.281 32.500 -1.841 0.000 0.956 492 K HN 0.282 nan 8.250 nan 0.000 0.495 493 P HA -0.099 nan 4.420 nan 0.000 0.222 493 P C 0.650 177.823 177.300 -0.212 0.000 1.147 493 P CA 1.107 64.012 63.100 -0.325 0.000 0.790 493 P CB -0.030 31.570 31.700 -0.166 0.000 0.780 494 W N -1.918 119.265 121.300 -0.194 0.000 3.256 494 W HA 0.288 4.988 4.660 0.067 0.000 0.269 494 W C -0.426 176.000 176.519 -0.155 0.000 1.310 494 W CA -0.174 57.061 57.345 -0.183 0.000 1.673 494 W CB -1.270 27.946 29.460 -0.406 0.000 1.115 494 W HN -0.390 nan 8.180 nan 0.000 0.686 495 V N 3.215 123.000 119.914 -0.216 0.000 2.372 495 V HA 0.544 4.704 4.120 0.067 0.000 0.261 495 V C 0.959 176.898 176.094 -0.258 0.000 1.055 495 V CA -0.253 61.937 62.300 -0.183 0.000 0.930 495 V CB -0.115 31.575 31.823 -0.223 0.000 1.031 495 V HN 0.205 nan 8.190 nan 0.000 0.479 496 G N 2.759 111.244 108.800 -0.526 0.000 2.425 496 G HA2 0.547 4.546 3.960 0.067 0.000 0.302 496 G HA3 0.547 4.546 3.960 0.067 0.000 0.302 496 G C 0.864 175.289 174.900 -0.793 0.000 1.159 496 G CA 0.187 44.736 45.100 -0.919 0.000 0.865 496 G HN 1.445 nan 8.290 nan 0.000 0.515 497 G N -1.022 107.587 108.800 -0.317 0.000 2.194 497 G HA2 -0.258 3.742 3.960 0.067 0.000 0.236 497 G HA3 -0.258 3.742 3.960 0.067 0.000 0.236 497 G C 0.163 175.107 174.900 0.073 0.000 0.987 497 G CA 0.600 45.697 45.100 -0.005 0.000 0.635 497 G HN 1.183 nan 8.290 nan 0.000 0.520 498 Y N 3.048 123.293 120.300 -0.091 0.000 2.518 498 Y HA 0.485 5.092 4.550 0.094 0.000 0.344 498 Y C 1.767 177.636 175.900 -0.051 0.000 0.982 498 Y CA 0.391 58.452 58.100 -0.066 0.000 1.234 498 Y CB 0.902 39.303 38.460 -0.098 0.000 1.114 498 Y HN 0.270 nan 8.280 nan 0.000 0.515 499 T N 0.734 115.069 114.554 -0.366 0.000 2.896 499 T HA 0.118 4.508 4.350 0.067 0.000 0.263 499 T C 1.695 176.107 174.700 -0.479 0.000 1.050 499 T CA 0.945 62.859 62.100 -0.310 0.000 1.140 499 T CB -0.577 68.194 68.868 -0.162 0.000 0.877 499 T HN 1.271 nan 8.240 nan 0.000 0.457 500 G N 1.261 109.587 108.800 -0.791 0.000 2.159 500 G HA2 -0.256 3.744 3.960 0.067 0.000 0.256 500 G HA3 -0.256 3.744 3.960 0.067 0.000 0.256 500 G C 0.978 175.704 174.900 -0.289 0.000 0.977 500 G CA 0.474 45.209 45.100 -0.609 0.000 0.652 500 G HN 0.487 nan 8.290 nan 0.000 0.531 501 K N 0.400 120.664 120.400 -0.226 0.000 2.296 501 K HA 0.039 4.399 4.320 0.067 0.000 0.200 501 K C 0.722 177.263 176.600 -0.097 0.000 1.048 501 K CA 0.542 56.753 56.287 -0.126 0.000 0.966 501 K CB -0.032 32.410 32.500 -0.097 0.000 0.754 501 K HN 0.510 nan 8.250 nan 0.000 0.466 502 D N 1.946 122.282 120.400 -0.105 0.000 2.336 502 D HA 0.033 4.713 4.640 0.067 0.000 0.249 502 D C -1.573 174.732 176.300 0.008 0.000 1.213 502 D CA -2.149 51.822 54.000 -0.048 0.000 0.870 502 D CB 1.318 42.103 40.800 -0.024 0.000 1.076 502 D HN -0.051 nan 8.370 nan 0.000 0.483 503 P HA -0.075 nan 4.420 nan 0.000 0.233 503 P C 0.999 178.427 177.300 0.214 0.000 1.167 503 P CA 0.161 63.348 63.100 0.146 0.000 0.770 503 P CB 0.521 32.308 31.700 0.144 0.000 0.837 504 L N -0.376 120.933 121.223 0.142 0.000 2.529 504 L HA 0.149 4.529 4.340 0.067 0.000 0.223 504 L C 0.542 177.517 176.870 0.174 0.000 1.113 504 L CA 0.687 55.613 54.840 0.144 0.000 0.861 504 L CB -1.689 40.420 42.059 0.083 0.000 1.012 504 L HN -0.014 nan 8.230 nan 0.000 0.461 505 D N 0.444 120.910 120.400 0.111 0.000 2.708 505 D HA -0.239 4.441 4.640 0.067 0.000 0.236 505 D C 0.031 176.357 176.300 0.044 0.000 1.146 505 D CA 0.274 54.302 54.000 0.047 0.000 0.662 505 D CB -0.957 39.803 40.800 -0.067 0.000 1.059 505 D HN 0.163 nan 8.370 nan 0.000 0.428 506 N N 1.232 119.962 118.700 0.050 0.000 2.968 506 N HA 0.087 4.867 4.740 0.067 0.000 0.271 506 N C 0.103 175.595 175.510 -0.030 0.000 1.174 506 N CA -0.144 52.898 53.050 -0.012 0.000 1.096 506 N CB 0.099 38.634 38.487 0.080 0.000 1.403 506 N HN 0.325 nan 8.380 nan 0.000 0.522 507 I N 1.782 122.317 120.570 -0.059 0.000 2.519 507 I HA 0.121 4.331 4.170 0.067 0.000 0.287 507 I C 0.123 176.147 176.117 -0.154 0.000 1.047 507 I CA -0.493 60.823 61.300 0.027 0.000 1.381 507 I CB -0.096 37.935 38.000 0.052 0.000 1.417 507 I HN 0.197 nan 8.210 nan 0.000 0.540 508 Y N 3.859 124.207 120.300 0.079 0.000 2.350 508 Y HA 0.288 4.875 4.550 0.061 0.000 0.338 508 Y C 1.039 176.985 175.900 0.078 0.000 0.961 508 Y CA -0.687 57.457 58.100 0.074 0.000 1.100 508 Y CB 1.600 40.110 38.460 0.082 0.000 1.179 508 Y HN 0.244 nan 8.280 nan 0.000 0.454 509 V N 3.071 123.078 119.914 0.155 0.000 2.720 509 V HA -0.274 3.886 4.120 0.067 0.000 0.256 509 V C 2.051 178.292 176.094 0.245 0.000 1.082 509 V CA 2.043 64.393 62.300 0.083 0.000 1.101 509 V CB -0.538 31.169 31.823 -0.192 0.000 0.693 509 V HN 0.802 nan 8.190 nan 0.000 0.479 510 K N 0.295 120.917 120.400 0.369 0.000 2.360 510 K HA -0.151 4.209 4.320 0.067 0.000 0.201 510 K C 1.272 177.992 176.600 0.200 0.000 1.046 510 K CA 1.585 58.038 56.287 0.276 0.000 0.945 510 K CB -0.286 32.298 32.500 0.139 0.000 0.750 510 K HN 0.408 nan 8.250 nan 0.000 0.464 511 N N 0.651 119.477 118.700 0.211 0.000 2.353 511 N HA 0.143 4.923 4.740 0.067 0.000 0.185 511 N C 0.333 175.973 175.510 0.217 0.000 1.098 511 N CA 0.267 53.435 53.050 0.197 0.000 0.872 511 N CB 0.200 38.803 38.487 0.194 0.000 0.970 511 N HN 0.187 nan 8.380 nan 0.000 0.467 512 L N 0.138 121.471 121.223 0.182 0.000 2.416 512 L HA 0.460 4.839 4.340 0.067 0.000 0.263 512 L C -0.644 176.349 176.870 0.205 0.000 1.065 512 L CA -1.141 53.757 54.840 0.098 0.000 0.798 512 L CB 0.754 42.819 42.059 0.010 0.000 1.267 512 L HN 0.083 nan 8.230 nan 0.000 0.467 513 Y N -1.563 118.790 120.300 0.088 0.000 2.604 513 Y HA 0.592 5.171 4.550 0.048 0.000 0.331 513 Y C -1.316 174.651 175.900 0.111 0.000 1.158 513 Y CA -1.430 56.724 58.100 0.090 0.000 1.056 513 Y CB 0.786 39.294 38.460 0.080 0.000 1.330 513 Y HN 0.100 nan 8.280 nan 0.000 0.457 514 I N 4.186 124.915 120.570 0.265 0.000 2.321 514 I HA 0.365 4.575 4.170 0.067 0.000 0.291 514 I C 0.046 176.344 176.117 0.302 0.000 0.998 514 I CA -1.156 60.292 61.300 0.246 0.000 1.227 514 I CB 0.929 39.054 38.000 0.207 0.000 1.368 514 I HN 0.648 nan 8.210 nan 0.000 0.466 515 I N 5.109 125.876 120.570 0.328 0.000 2.519 515 I HA 0.136 4.346 4.170 0.067 0.000 0.287 515 I C 0.983 177.271 176.117 0.285 0.000 1.047 515 I CA -0.577 60.908 61.300 0.309 0.000 1.381 515 I CB 0.578 38.756 38.000 0.295 0.000 1.417 515 I HN 0.491 nan 8.210 nan 0.000 0.540 516 K N 5.973 126.478 120.400 0.175 0.000 2.489 516 K HA 0.026 4.386 4.320 0.067 0.000 0.278 516 K C -0.418 176.260 176.600 0.129 0.000 1.000 516 K CA 0.367 56.704 56.287 0.083 0.000 1.012 516 K CB 0.284 32.804 32.500 0.033 0.000 0.903 516 K HN 0.714 nan 8.250 nan 0.000 0.485 517 H N 0.000 118.999 119.070 -0.119 0.000 2.539 517 H HA 0.000 4.597 4.556 0.068 0.000 0.296 517 H CA 0.000 55.969 56.048 -0.132 0.000 1.023 517 H CB 0.000 29.673 29.762 -0.148 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496