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 1ola_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 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.120 19.000 0.201 0.000 0.831 2 D N 2.063 122.506 120.400 0.070 0.000 2.462 2 D HA 0.427 5.066 4.640 -0.002 0.000 0.249 2 D C -0.262 175.995 176.300 -0.072 0.000 1.117 2 D CA 0.023 54.030 54.000 0.012 0.000 0.900 2 D CB 1.553 42.380 40.800 0.046 0.000 1.039 2 D HN 0.280 nan 8.370 nan 0.000 0.516 3 V N 3.993 123.774 119.914 -0.223 0.000 2.427 3 V HA 0.210 4.329 4.120 -0.002 0.000 0.268 3 V C -1.538 174.423 176.094 -0.222 0.000 1.046 3 V CA -1.241 60.779 62.300 -0.467 0.000 0.970 3 V CB 0.255 31.732 31.823 -0.576 0.000 1.001 3 V HN 0.336 nan 8.190 nan 0.000 0.476 4 P HA 0.143 nan 4.420 nan 0.000 0.271 4 P C 0.814 178.082 177.300 -0.052 0.000 1.238 4 P CA -0.045 63.028 63.100 -0.046 0.000 0.794 4 P CB 0.652 32.365 31.700 0.022 0.000 0.959 5 A N 1.332 124.140 122.820 -0.019 0.000 1.873 5 A HA -0.039 4.280 4.320 -0.002 0.000 0.215 5 A C 2.269 179.851 177.584 -0.004 0.000 1.186 5 A CA 1.963 53.992 52.037 -0.013 0.000 0.616 5 A CB -1.741 17.258 19.000 -0.003 0.000 0.823 5 A HN 0.647 nan 8.150 nan 0.000 0.442 6 G N -0.367 108.440 108.800 0.012 0.000 2.462 6 G HA2 0.064 4.023 3.960 -0.002 0.000 0.220 6 G HA3 0.064 4.023 3.960 -0.002 0.000 0.220 6 G C 0.686 175.604 174.900 0.030 0.000 1.121 6 G CA 0.846 45.960 45.100 0.023 0.000 0.758 6 G HN 0.389 nan 8.290 nan 0.000 0.559 7 V N 0.929 120.859 119.914 0.028 0.000 2.493 7 V HA 0.473 4.592 4.120 -0.002 0.000 0.292 7 V C 0.496 176.603 176.094 0.023 0.000 1.016 7 V CA 0.619 62.944 62.300 0.042 0.000 1.097 7 V CB 0.050 31.883 31.823 0.016 0.000 0.947 7 V HN 0.550 nan 8.190 nan 0.000 0.479 8 Q N 5.677 125.507 119.800 0.051 0.000 2.462 8 Q HA 0.594 4.933 4.340 -0.002 0.000 0.247 8 Q C -0.548 175.489 176.000 0.060 0.000 1.044 8 Q CA -0.533 55.292 55.803 0.037 0.000 0.803 8 Q CB 0.845 nan 28.738 nan 0.000 1.190 8 Q HN 0.802 nan 8.270 nan 0.000 0.507 9 L N 1.462 122.717 121.223 0.054 0.000 2.483 9 L HA 0.527 4.866 4.340 -0.002 0.000 0.275 9 L C 1.216 178.114 176.870 0.047 0.000 1.220 9 L CA -0.299 54.591 54.840 0.083 0.000 0.833 9 L CB 0.873 42.969 42.059 0.062 0.000 1.102 9 L HN 0.809 nan 8.230 nan 0.000 0.490 10 A N 1.453 124.307 122.820 0.056 0.000 2.296 10 A HA 0.137 4.456 4.320 -0.002 0.000 0.264 10 A C 0.631 178.206 177.584 -0.015 0.000 1.097 10 A CA -0.419 51.608 52.037 -0.017 0.000 0.811 10 A CB 0.267 19.243 19.000 -0.041 0.000 1.072 10 A HN 0.835 nan 8.150 nan 0.000 0.495 11 D N 0.096 120.464 120.400 -0.053 0.000 2.103 11 D HA -0.008 4.631 4.640 -0.002 0.000 0.199 11 D C 0.139 176.424 176.300 -0.026 0.000 0.978 11 D CA 1.320 55.295 54.000 -0.041 0.000 0.829 11 D CB 0.035 40.798 40.800 -0.062 0.000 0.981 11 D HN 0.402 nan 8.370 nan 0.000 0.464 12 K N 1.844 122.220 120.400 -0.039 0.000 2.262 12 K HA 0.203 4.522 4.320 -0.002 0.000 0.282 12 K C -0.135 176.473 176.600 0.013 0.000 1.066 12 K CA -0.179 56.097 56.287 -0.018 0.000 0.901 12 K CB 1.388 33.868 32.500 -0.034 0.000 1.089 12 K HN 0.032 nan 8.250 nan 0.000 0.476 13 Q N 2.739 122.559 119.800 0.034 0.000 2.636 13 Q HA 0.123 4.462 4.340 -0.002 0.000 0.233 13 Q C -0.175 175.862 176.000 0.061 0.000 1.143 13 Q CA -0.166 55.676 55.803 0.065 0.000 0.969 13 Q CB 0.995 29.783 28.738 0.084 0.000 1.185 13 Q HN 0.695 nan 8.270 nan 0.000 0.546 14 T N -1.318 113.265 114.554 0.047 0.000 2.903 14 T HA 0.763 5.112 4.350 -0.002 0.000 0.299 14 T C -0.923 173.785 174.700 0.013 0.000 1.093 14 T CA -0.843 61.270 62.100 0.021 0.000 1.002 14 T CB 1.839 70.711 68.868 0.007 0.000 1.127 14 T HN 0.245 nan 8.240 nan 0.000 0.488 15 L N 1.762 122.959 121.223 -0.042 0.000 2.409 15 L HA 0.835 5.174 4.340 -0.002 0.000 0.262 15 L C -1.558 175.226 176.870 -0.143 0.000 0.992 15 L CA -0.699 54.095 54.840 -0.078 0.000 0.817 15 L CB 2.408 44.395 42.059 -0.120 0.000 1.350 15 L HN 0.738 nan 8.230 nan 0.000 0.411 16 V N 4.774 124.614 119.914 -0.123 0.000 2.444 16 V HA 0.668 4.787 4.120 -0.002 0.000 0.294 16 V C -0.406 175.583 176.094 -0.175 0.000 1.022 16 V CA -0.635 61.577 62.300 -0.147 0.000 0.850 16 V CB 1.594 33.373 31.823 -0.073 0.000 0.992 16 V HN 0.671 nan 8.190 nan 0.000 0.426 17 R N 2.840 123.179 120.500 -0.267 0.000 2.599 17 R HA 0.437 4.776 4.340 -0.002 0.000 0.295 17 R C -0.748 175.503 176.300 -0.081 0.000 0.963 17 R CA -0.890 55.076 56.100 -0.224 0.000 0.883 17 R CB 2.253 32.305 30.300 -0.413 0.000 1.171 17 R HN 0.722 nan 8.270 nan 0.000 0.450 18 N N 0.841 119.546 118.700 0.008 0.000 2.514 18 N HA 0.012 4.751 4.740 -0.002 0.000 0.277 18 N C 0.120 175.743 175.510 0.188 0.000 1.126 18 N CA 0.080 53.172 53.050 0.070 0.000 0.978 18 N CB 0.729 39.252 38.487 0.061 0.000 1.106 18 N HN 0.456 nan 8.380 nan 0.000 0.461 19 N N 1.598 120.379 118.700 0.133 0.000 2.197 19 N HA 0.214 4.953 4.740 -0.002 0.000 0.228 19 N C 0.845 176.151 175.510 -0.340 0.000 1.212 19 N CA 0.561 53.692 53.050 0.135 0.000 0.883 19 N CB 0.154 38.724 38.487 0.137 0.000 1.107 19 N HN 0.766 nan 8.380 nan 0.000 0.519 20 G N -0.169 108.279 108.800 -0.587 0.000 2.530 20 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.247 20 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.247 20 G C 0.107 174.631 174.900 -0.626 0.000 1.067 20 G CA 1.053 45.564 45.100 -0.982 0.000 0.650 20 G HN 0.903 nan 8.290 nan 0.000 0.531 21 S N -1.355 114.057 115.700 -0.479 0.000 2.615 21 S HA 0.547 5.016 4.470 -0.002 0.000 0.268 21 S C -1.090 173.421 174.600 -0.150 0.000 1.146 21 S CA -0.091 57.932 58.200 -0.295 0.000 0.818 21 S CB 2.107 65.107 63.200 -0.334 0.000 1.111 21 S HN 0.871 nan 8.310 nan 0.000 0.465 22 E N 1.659 121.858 120.200 -0.002 0.000 2.324 22 E HA 0.406 4.755 4.350 -0.002 0.000 0.271 22 E C 0.283 176.983 176.600 0.167 0.000 1.028 22 E CA -0.573 55.886 56.400 0.098 0.000 0.890 22 E CB 0.673 30.460 29.700 0.144 0.000 1.004 22 E HN 0.857 nan 8.360 nan 0.000 0.431 23 V N 2.731 122.725 119.914 0.135 0.000 2.963 23 V HA -0.013 4.106 4.120 -0.002 0.000 0.306 23 V C 1.026 177.266 176.094 0.244 0.000 1.077 23 V CA 0.065 62.462 62.300 0.161 0.000 1.124 23 V CB 0.919 32.730 31.823 -0.020 0.000 0.987 23 V HN 0.859 nan 8.190 nan 0.000 0.487 24 Q N 1.962 121.908 119.800 0.243 0.000 2.084 24 Q HA 0.077 4.416 4.340 -0.002 0.000 0.202 24 Q C 1.078 177.176 176.000 0.163 0.000 0.978 24 Q CA 1.687 57.596 55.803 0.176 0.000 0.844 24 Q CB 0.094 28.904 28.738 0.120 0.000 0.898 24 Q HN 0.943 nan 8.270 nan 0.000 0.426 25 S N -2.520 113.260 115.700 0.134 0.000 2.636 25 S HA 0.343 4.812 4.470 -0.002 0.000 0.266 25 S C -0.836 173.747 174.600 -0.030 0.000 1.147 25 S CA -0.764 57.506 58.200 0.117 0.000 0.815 25 S CB 0.333 63.573 63.200 0.067 0.000 1.119 25 S HN 0.176 nan 8.310 nan 0.000 0.470 26 L N 0.972 122.139 121.223 -0.093 0.000 2.701 26 L HA 0.355 4.694 4.340 -0.002 0.000 0.238 26 L C 0.196 176.951 176.870 -0.191 0.000 1.106 26 L CA -0.018 54.696 54.840 -0.211 0.000 0.898 26 L CB 0.213 42.064 42.059 -0.347 0.000 1.188 26 L HN 0.599 nan 8.230 nan 0.000 0.508 27 D N 1.817 122.103 120.400 -0.191 0.000 2.358 27 D HA 0.055 4.694 4.640 -0.002 0.000 0.258 27 D C -1.722 174.528 176.300 -0.083 0.000 1.223 27 D CA -1.681 52.261 54.000 -0.097 0.000 0.886 27 D CB 1.848 42.696 40.800 0.079 0.000 1.120 27 D HN -0.075 nan 8.370 nan 0.000 0.482 28 P HA -0.097 nan 4.420 nan 0.000 0.221 28 P C 0.379 177.656 177.300 -0.039 0.000 1.145 28 P CA 1.216 64.183 63.100 -0.223 0.000 0.795 28 P CB 0.036 31.497 31.700 -0.398 0.000 0.775 29 H N -1.315 117.745 119.070 -0.017 0.000 2.539 29 H HA 0.181 4.736 4.556 -0.002 0.000 0.267 29 H C 0.813 176.162 175.328 0.034 0.000 0.982 29 H CA 0.079 56.132 56.048 0.008 0.000 1.146 29 H CB 0.289 30.061 29.762 0.017 0.000 1.382 29 H HN -0.023 nan 8.280 nan 0.000 0.577 30 K N 0.954 121.435 120.400 0.134 0.000 2.536 30 K HA 0.214 4.533 4.320 -0.002 0.000 0.203 30 K C -0.116 176.534 176.600 0.084 0.000 1.063 30 K CA 0.012 56.358 56.287 0.099 0.000 1.063 30 K CB 0.890 33.443 32.500 0.087 0.000 0.843 30 K HN 0.324 nan 8.250 nan 0.000 0.521 31 I N -2.075 118.549 120.570 0.089 0.000 2.957 31 I HA 0.394 4.563 4.170 -0.002 0.000 0.310 31 I C 0.584 176.824 176.117 0.205 0.000 1.063 31 I CA -0.611 60.748 61.300 0.098 0.000 1.033 31 I CB 1.906 39.914 38.000 0.014 0.000 1.230 31 I HN 0.020 nan 8.210 nan 0.000 0.447 32 E N 1.591 121.940 120.200 0.249 0.000 2.642 32 E HA 0.260 4.609 4.350 -0.002 0.000 0.206 32 E C 0.276 177.088 176.600 0.353 0.000 0.939 32 E CA -0.266 56.407 56.400 0.455 0.000 1.372 32 E CB 0.462 30.438 29.700 0.460 0.000 1.334 32 E HN 0.829 nan 8.360 nan 0.000 0.709 33 G N 0.855 109.843 108.800 0.313 0.000 2.521 33 G HA2 0.398 4.357 3.960 -0.002 0.000 0.323 33 G HA3 0.398 4.357 3.960 -0.002 0.000 0.323 33 G C 0.854 175.849 174.900 0.157 0.000 1.211 33 G CA -0.340 44.991 45.100 0.384 0.000 0.979 33 G HN -0.042 nan 8.290 nan 0.000 0.490 34 V N 1.350 121.335 119.914 0.118 0.000 2.261 34 V HA -0.086 4.033 4.120 -0.002 0.000 0.246 34 V C -0.017 176.081 176.094 0.006 0.000 1.047 34 V CA 2.217 64.533 62.300 0.027 0.000 1.015 34 V CB -0.932 30.923 31.823 0.054 0.000 0.642 34 V HN 0.531 nan 8.190 nan 0.000 0.446 35 P HA -0.152 nan 4.420 nan 0.000 0.215 35 P C 1.434 178.661 177.300 -0.121 0.000 1.157 35 P CA 1.428 64.471 63.100 -0.096 0.000 0.874 35 P CB -0.043 31.486 31.700 -0.285 0.000 0.790 36 E N -0.595 119.577 120.200 -0.046 0.000 2.110 36 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 36 E C 2.127 178.629 176.600 -0.164 0.000 0.988 36 E CA 1.356 57.706 56.400 -0.083 0.000 0.804 36 E CB -1.307 28.398 29.700 0.008 0.000 0.745 36 E HN 0.180 nan 8.360 nan 0.000 0.458 37 S N 0.732 116.338 115.700 -0.157 0.000 2.406 37 S HA -0.060 4.409 4.470 -0.002 0.000 0.228 37 S C 1.579 176.039 174.600 -0.233 0.000 1.020 37 S CA 0.611 58.683 58.200 -0.213 0.000 0.965 37 S CB -0.202 62.866 63.200 -0.219 0.000 0.798 37 S HN 0.237 nan 8.310 nan 0.000 0.488 38 N N 1.532 120.092 118.700 -0.233 0.000 2.084 38 N HA -0.067 4.672 4.740 -0.002 0.000 0.190 38 N C 1.715 176.982 175.510 -0.406 0.000 1.030 38 N CA 1.153 54.048 53.050 -0.259 0.000 0.849 38 N CB -0.643 37.738 38.487 -0.177 0.000 1.012 38 N HN 0.225 nan 8.380 nan 0.000 0.423 39 V N 0.123 119.693 119.914 -0.574 0.000 2.453 39 V HA -0.097 4.022 4.120 -0.002 0.000 0.247 39 V C 2.451 178.369 176.094 -0.292 0.000 1.048 39 V CA 1.516 63.441 62.300 -0.624 0.000 1.049 39 V CB -0.628 30.767 31.823 -0.715 0.000 0.672 39 V HN 0.306 nan 8.190 nan 0.000 0.457 40 S N -0.251 115.332 115.700 -0.196 0.000 2.383 40 S HA -0.175 4.294 4.470 -0.002 0.000 0.227 40 S C 2.174 176.783 174.600 0.014 0.000 1.026 40 S CA 1.277 59.464 58.200 -0.020 0.000 0.981 40 S CB -0.271 62.911 63.200 -0.030 0.000 0.818 40 S HN 0.512 nan 8.310 nan 0.000 0.472 41 R N 0.410 120.856 120.500 -0.090 0.000 2.193 41 R HA -0.047 4.292 4.340 -0.002 0.000 0.229 41 R C 1.383 177.731 176.300 0.080 0.000 1.110 41 R CA 1.420 57.488 56.100 -0.053 0.000 0.988 41 R CB -0.222 29.819 30.300 -0.432 0.000 0.871 41 R HN 0.447 nan 8.270 nan 0.000 0.458 42 D N 0.022 120.427 120.400 0.008 0.000 2.213 42 D HA -0.035 4.604 4.640 -0.002 0.000 0.205 42 D C 1.802 178.116 176.300 0.024 0.000 0.961 42 D CA 0.892 54.937 54.000 0.075 0.000 0.853 42 D CB 0.217 41.022 40.800 0.008 0.000 0.967 42 D HN 0.195 nan 8.370 nan 0.000 0.496 43 L N -1.356 119.809 121.223 -0.097 0.000 2.316 43 L HA 0.149 4.488 4.340 -0.002 0.000 0.207 43 L C 0.038 176.532 176.870 -0.626 0.000 1.070 43 L CA 0.414 55.039 54.840 -0.358 0.000 0.820 43 L CB 0.234 42.021 42.059 -0.452 0.000 0.992 43 L HN -0.155 nan 8.230 nan 0.000 0.466 44 F N -0.420 119.564 119.950 0.055 0.000 2.540 44 F HA 0.431 4.958 4.527 -0.001 0.000 0.317 44 F C -0.074 175.774 175.800 0.080 0.000 1.104 44 F CA -0.894 57.151 58.000 0.076 0.000 0.913 44 F CB 1.816 40.874 39.000 0.096 0.000 1.170 44 F HN -0.209 nan 8.300 nan 0.000 0.450 45 E N 1.559 121.911 120.200 0.253 0.000 2.224 45 E HA 0.635 4.984 4.350 -0.002 0.000 0.265 45 E C -0.452 176.333 176.600 0.308 0.000 0.878 45 E CA -0.586 55.972 56.400 0.264 0.000 0.759 45 E CB 1.784 31.650 29.700 0.277 0.000 1.164 45 E HN 0.804 nan 8.360 nan 0.000 0.414 46 G N 2.725 111.726 108.800 0.336 0.000 2.543 46 G HA2 0.187 4.146 3.960 -0.002 0.000 0.267 46 G HA3 0.187 4.146 3.960 -0.002 0.000 0.267 46 G C 0.853 175.936 174.900 0.305 0.000 1.406 46 G CA -0.528 44.851 45.100 0.465 0.000 1.048 46 G HN 0.575 nan 8.290 nan 0.000 0.548 47 L N -0.779 120.479 121.223 0.057 0.000 2.012 47 L HA 0.071 4.410 4.340 -0.002 0.000 0.210 47 L C 0.789 177.605 176.870 -0.090 0.000 1.073 47 L CA 1.097 55.796 54.840 -0.235 0.000 0.748 47 L CB -0.637 41.049 42.059 -0.621 0.000 0.891 47 L HN 0.181 nan 8.230 nan 0.000 0.431 48 L N -0.598 120.584 121.223 -0.067 0.000 2.301 48 L HA 0.639 4.978 4.340 -0.002 0.000 0.264 48 L C -0.513 176.417 176.870 0.099 0.000 1.016 48 L CA -0.901 53.928 54.840 -0.018 0.000 0.821 48 L CB 2.005 43.978 42.059 -0.143 0.000 1.346 48 L HN -0.018 nan 8.230 nan 0.000 0.429 49 I N -2.251 118.396 120.570 0.129 0.000 3.074 49 I HA 0.642 4.811 4.170 -0.002 0.000 0.310 49 I C -0.592 175.620 176.117 0.159 0.000 1.153 49 I CA -0.560 60.821 61.300 0.136 0.000 0.993 49 I CB 2.450 40.432 38.000 -0.030 0.000 1.237 49 I HN 0.468 nan 8.210 nan 0.000 0.443 50 S N 2.032 117.877 115.700 0.243 0.000 2.541 50 S HA 0.392 4.861 4.470 -0.002 0.000 0.283 50 S C -0.694 174.018 174.600 0.187 0.000 1.196 50 S CA -0.671 57.684 58.200 0.258 0.000 1.062 50 S CB 1.048 64.418 63.200 0.283 0.000 1.009 50 S HN 0.812 nan 8.310 nan 0.000 0.502 51 D N 0.216 120.725 120.400 0.182 0.000 2.451 51 D HA 0.137 4.776 4.640 -0.002 0.000 0.259 51 D C 1.466 177.862 176.300 0.161 0.000 1.201 51 D CA -0.834 53.260 54.000 0.158 0.000 1.028 51 D CB -0.017 40.897 40.800 0.190 0.000 1.095 51 D HN 0.273 nan 8.370 nan 0.000 0.539 52 V N -3.314 116.684 119.914 0.139 0.000 3.186 52 V HA -0.054 4.065 4.120 -0.002 0.000 0.270 52 V C 1.190 177.321 176.094 0.061 0.000 1.149 52 V CA 1.578 63.939 62.300 0.102 0.000 1.160 52 V CB -1.261 30.619 31.823 0.094 0.000 0.758 52 V HN 0.622 nan 8.190 nan 0.000 0.516 53 E N 0.249 120.503 120.200 0.091 0.000 2.624 53 E HA 0.411 4.760 4.350 -0.002 0.000 0.210 53 E C 1.453 177.961 176.600 -0.153 0.000 0.997 53 E CA 0.381 56.809 56.400 0.046 0.000 0.999 53 E CB 0.224 30.053 29.700 0.215 0.000 1.040 53 E HN 0.717 nan 8.360 nan 0.000 0.469 54 G N 1.495 110.244 108.800 -0.086 0.000 2.203 54 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.263 54 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.263 54 G C -0.340 174.456 174.900 -0.172 0.000 1.012 54 G CA 0.600 45.638 45.100 -0.103 0.000 0.749 54 G HN 0.459 nan 8.290 nan 0.000 0.512 55 H N 0.578 119.744 119.070 0.159 0.000 2.502 55 H HA 0.456 5.011 4.556 -0.002 0.000 0.327 55 H C -2.136 173.324 175.328 0.220 0.000 1.099 55 H CA -1.739 54.424 56.048 0.191 0.000 1.323 55 H CB 1.065 30.942 29.762 0.192 0.000 1.450 55 H HN 0.099 nan 8.280 nan 0.000 0.502 56 P HA -0.007 nan 4.420 nan 0.000 0.265 56 P C -0.740 176.793 177.300 0.389 0.000 1.193 56 P CA 0.151 63.448 63.100 0.328 0.000 0.765 56 P CB 0.737 32.659 31.700 0.369 0.000 0.823 57 S N 2.427 118.320 115.700 0.323 0.000 2.579 57 S HA 0.699 5.168 4.470 -0.002 0.000 0.272 57 S C -3.182 171.638 174.600 0.366 0.000 1.141 57 S CA -2.162 56.268 58.200 0.384 0.000 0.843 57 S CB 1.346 64.724 63.200 0.296 0.000 1.122 57 S HN 0.049 nan 8.310 nan 0.000 0.468 58 P HA 0.261 nan 4.420 nan 0.000 0.262 58 P C 0.460 177.941 177.300 0.301 0.000 1.182 58 P CA 0.398 63.763 63.100 0.441 0.000 0.761 58 P CB 0.362 32.291 31.700 0.383 0.000 0.795 59 G N 1.681 110.623 108.800 0.236 0.000 2.887 59 G HA2 0.136 4.095 3.960 -0.002 0.000 0.210 59 G HA3 0.136 4.095 3.960 -0.002 0.000 0.210 59 G C 1.017 176.011 174.900 0.156 0.000 1.964 59 G CA -0.208 45.067 45.100 0.290 0.000 0.738 59 G HN 0.266 nan 8.290 nan 0.000 0.790 60 V N 1.851 121.844 119.914 0.133 0.000 2.453 60 V HA 0.219 4.338 4.120 -0.002 0.000 0.247 60 V C 1.814 177.881 176.094 -0.044 0.000 1.048 60 V CA 1.325 63.636 62.300 0.017 0.000 1.049 60 V CB -0.758 31.170 31.823 0.174 0.000 0.672 60 V HN 0.592 nan 8.190 nan 0.000 0.457 61 A N -0.311 122.531 122.820 0.037 0.000 2.354 61 A HA 0.310 4.628 4.320 -0.002 0.000 0.269 61 A C 1.136 178.860 177.584 0.235 0.000 1.109 61 A CA -0.122 52.026 52.037 0.186 0.000 0.800 61 A CB 0.645 19.869 19.000 0.374 0.000 1.045 61 A HN 0.407 nan 8.150 nan 0.000 0.489 62 E N 0.759 121.083 120.200 0.206 0.000 2.251 62 E HA 0.122 4.471 4.350 -0.002 0.000 0.194 62 E C 0.275 176.958 176.600 0.140 0.000 0.964 62 E CA 0.550 57.012 56.400 0.104 0.000 0.868 62 E CB 0.181 29.881 29.700 0.000 0.000 0.828 62 E HN 0.599 nan 8.360 nan 0.000 0.481 63 K N -0.526 120.008 120.400 0.224 0.000 2.532 63 K HA 0.347 4.665 4.320 -0.002 0.000 0.265 63 K C -1.993 174.807 176.600 0.334 0.000 0.948 63 K CA -0.748 55.543 56.287 0.007 0.000 0.842 63 K CB 1.613 34.115 32.500 0.002 0.000 1.392 63 K HN 0.030 nan 8.250 nan 0.000 0.436 64 W N 0.734 122.104 121.300 0.118 0.000 3.074 64 W HA 0.582 5.241 4.660 -0.002 0.000 0.332 64 W C -1.453 175.003 176.519 -0.104 0.000 1.253 64 W CA -0.719 56.577 57.345 -0.082 0.000 1.180 64 W CB 0.769 30.117 29.460 -0.187 0.000 1.445 64 W HN 0.499 nan 8.180 nan 0.000 0.573 65 E N 0.937 121.110 120.200 -0.045 0.000 2.412 65 E HA 0.431 4.780 4.350 -0.002 0.000 0.279 65 E C -1.562 174.842 176.600 -0.326 0.000 0.984 65 E CA -1.284 55.021 56.400 -0.158 0.000 0.788 65 E CB 2.215 31.833 29.700 -0.137 0.000 1.277 65 E HN 0.549 nan 8.360 nan 0.000 0.455 66 N N -0.024 118.333 118.700 -0.573 0.000 2.265 66 N HA 0.453 5.192 4.740 -0.002 0.000 0.300 66 N C -1.423 173.704 175.510 -0.638 0.000 1.148 66 N CA -1.129 51.370 53.050 -0.917 0.000 0.772 66 N CB 1.857 39.209 38.487 -1.891 0.000 1.434 66 N HN 0.267 nan 8.380 nan 0.000 0.481 67 K N 1.129 121.212 120.400 -0.529 0.000 2.347 67 K HA 0.284 4.603 4.320 -0.002 0.000 0.262 67 K C -1.017 175.347 176.600 -0.393 0.000 1.052 67 K CA -0.216 55.845 56.287 -0.377 0.000 0.946 67 K CB -0.238 32.117 32.500 -0.242 0.000 1.220 67 K HN 0.619 nan 8.250 nan 0.000 0.450 68 D N 4.702 124.808 120.400 -0.491 0.000 2.723 68 D HA -0.232 4.407 4.640 -0.002 0.000 0.236 68 D C -0.587 175.519 176.300 -0.323 0.000 1.138 68 D CA 1.174 54.902 54.000 -0.454 0.000 0.676 68 D CB -1.052 39.639 40.800 -0.182 0.000 1.069 68 D HN 0.703 nan 8.370 nan 0.000 0.430 69 F N -2.275 117.514 119.950 -0.268 0.000 2.973 69 F HA -0.319 4.207 4.527 -0.002 0.000 0.299 69 F C 1.797 177.635 175.800 0.063 0.000 0.737 69 F CA 1.530 59.471 58.000 -0.100 0.000 1.151 69 F CB -1.776 37.289 39.000 0.108 0.000 1.440 69 F HN 0.263 nan 8.300 nan 0.000 0.367 70 K N -0.561 119.844 120.400 0.008 0.000 2.399 70 K HA 0.387 4.706 4.320 -0.002 0.000 0.196 70 K C 0.025 176.651 176.600 0.044 0.000 1.117 70 K CA 0.699 57.028 56.287 0.070 0.000 0.965 70 K CB 0.870 33.383 32.500 0.022 0.000 0.983 70 K HN -0.012 nan 8.250 nan 0.000 0.531 71 V N 1.525 121.371 119.914 -0.114 0.000 2.487 71 V HA 0.312 4.431 4.120 -0.002 0.000 0.298 71 V C -1.548 174.424 176.094 -0.204 0.000 1.028 71 V CA -0.753 61.503 62.300 -0.074 0.000 0.860 71 V CB 1.097 32.864 31.823 -0.094 0.000 0.991 71 V HN 0.160 nan 8.190 nan 0.000 0.427 72 W N 2.120 123.366 121.300 -0.089 0.000 2.600 72 W HA 0.678 5.337 4.660 -0.002 0.000 0.325 72 W C -0.028 176.313 176.519 -0.296 0.000 1.034 72 W CA -0.438 56.824 57.345 -0.138 0.000 1.226 72 W CB 2.201 31.739 29.460 0.130 0.000 1.379 72 W HN 0.407 nan 8.180 nan 0.000 0.466 73 T N 3.768 118.133 114.554 -0.315 0.000 2.786 73 T HA 0.533 4.881 4.350 -0.002 0.000 0.283 73 T C -1.045 173.265 174.700 -0.649 0.000 0.992 73 T CA -0.559 61.318 62.100 -0.372 0.000 0.954 73 T CB 0.435 69.148 68.868 -0.258 0.000 0.934 73 T HN -0.008 nan 8.240 nan 0.000 0.440 74 F N 1.873 121.759 119.950 -0.105 0.000 2.427 74 F HA 0.386 4.911 4.527 -0.002 0.000 0.346 74 F C 0.691 176.349 175.800 -0.237 0.000 1.120 74 F CA -0.998 56.984 58.000 -0.030 0.000 1.033 74 F CB 0.952 40.018 39.000 0.110 0.000 1.126 74 F HN 0.601 nan 8.300 nan 0.000 0.462 75 H N 3.864 123.114 119.070 0.300 0.000 2.685 75 H HA 0.398 4.953 4.556 -0.002 0.000 0.286 75 H C -0.443 174.987 175.328 0.170 0.000 1.102 75 H CA -0.583 55.575 56.048 0.183 0.000 1.254 75 H CB 0.533 30.350 29.762 0.091 0.000 1.397 75 H HN 0.419 nan 8.280 nan 0.000 0.473 76 L N 3.580 124.948 121.223 0.242 0.000 2.397 76 L HA 0.278 4.617 4.340 -0.002 0.000 0.271 76 L C 0.898 177.844 176.870 0.126 0.000 1.148 76 L CA -0.699 54.243 54.840 0.169 0.000 0.825 76 L CB 0.531 42.692 42.059 0.171 0.000 1.117 76 L HN 0.622 nan 8.230 nan 0.000 0.456 77 R N 2.111 122.601 120.500 -0.017 0.000 2.537 77 R HA 0.087 4.426 4.340 -0.002 0.000 0.280 77 R C 0.191 176.450 176.300 -0.068 0.000 1.058 77 R CA -0.389 55.629 56.100 -0.136 0.000 1.057 77 R CB 0.787 30.868 30.300 -0.365 0.000 0.973 77 R HN 0.650 nan 8.270 nan 0.000 0.438 78 E N 1.839 121.941 120.200 -0.163 0.000 2.274 78 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 78 E C 0.516 177.093 176.600 -0.038 0.000 0.996 78 E CA 0.990 57.262 56.400 -0.214 0.000 0.840 78 E CB 0.033 29.538 29.700 -0.326 0.000 0.772 78 E HN 0.749 nan 8.360 nan 0.000 0.491 79 N N 1.015 119.690 118.700 -0.041 0.000 2.322 79 N HA 0.034 4.773 4.740 -0.002 0.000 0.194 79 N C 0.033 175.589 175.510 0.076 0.000 1.126 79 N CA 0.047 53.114 53.050 0.028 0.000 0.845 79 N CB 0.112 38.625 38.487 0.044 0.000 0.976 79 N HN -0.089 nan 8.380 nan 0.000 0.475 80 A N 0.567 123.408 122.820 0.036 0.000 2.409 80 A HA 0.538 4.857 4.320 -0.002 0.000 0.262 80 A C -0.038 177.593 177.584 0.078 0.000 1.113 80 A CA -0.118 51.966 52.037 0.078 0.000 0.790 80 A CB 0.326 19.329 19.000 0.005 0.000 1.046 80 A HN 0.293 nan 8.150 nan 0.000 0.496 81 K N 0.854 121.302 120.400 0.080 0.000 2.509 81 K HA 0.471 4.790 4.320 -0.002 0.000 0.266 81 K C -1.399 175.204 176.600 0.005 0.000 0.987 81 K CA -0.417 55.910 56.287 0.066 0.000 0.868 81 K CB 1.328 33.911 32.500 0.139 0.000 1.421 81 K HN 0.763 nan 8.250 nan 0.000 0.444 82 W N 0.157 121.534 121.300 0.128 0.000 2.183 82 W HA 0.184 4.843 4.660 -0.002 0.000 0.348 82 W C 1.892 178.465 176.519 0.090 0.000 1.257 82 W CA 0.065 57.475 57.345 0.109 0.000 1.324 82 W CB 0.836 30.350 29.460 0.089 0.000 1.144 82 W HN 0.593 nan 8.180 nan 0.000 0.622 83 S N 0.691 116.615 115.700 0.374 0.000 2.400 83 S HA -0.299 4.170 4.470 -0.002 0.000 0.234 83 S C 1.223 175.930 174.600 0.178 0.000 1.049 83 S CA 2.250 60.583 58.200 0.222 0.000 1.039 83 S CB -0.452 62.880 63.200 0.222 0.000 0.856 83 S HN 0.601 nan 8.310 nan 0.000 0.465 84 D N -1.293 119.233 120.400 0.210 0.000 2.342 84 D HA 0.281 4.920 4.640 -0.002 0.000 0.221 84 D C 1.156 177.545 176.300 0.148 0.000 1.101 84 D CA 0.785 54.872 54.000 0.146 0.000 0.837 84 D CB -0.586 40.281 40.800 0.112 0.000 0.938 84 D HN 0.453 nan 8.370 nan 0.000 0.508 85 G N 0.443 109.348 108.800 0.175 0.000 2.179 85 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 85 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 85 G C 0.521 175.519 174.900 0.163 0.000 0.977 85 G CA 0.592 45.781 45.100 0.147 0.000 0.641 85 G HN 0.809 nan 8.290 nan 0.000 0.533 86 T N 0.182 114.868 114.554 0.219 0.000 2.910 86 T HA 0.632 4.981 4.350 -0.002 0.000 0.293 86 T C -1.924 172.966 174.700 0.317 0.000 1.015 86 T CA -1.107 61.135 62.100 0.237 0.000 1.094 86 T CB 2.502 71.487 68.868 0.195 0.000 0.968 86 T HN 0.203 nan 8.240 nan 0.000 0.521 87 P HA 0.316 nan 4.420 nan 0.000 0.277 87 P C -0.734 176.718 177.300 0.253 0.000 1.240 87 P CA -0.612 62.617 63.100 0.216 0.000 0.798 87 P CB 0.726 32.537 31.700 0.185 0.000 0.979 88 V N 2.267 122.237 119.914 0.093 0.000 2.383 88 V HA 0.356 4.475 4.120 -0.002 0.000 0.275 88 V C 1.048 177.220 176.094 0.130 0.000 1.036 88 V CA -0.019 62.294 62.300 0.023 0.000 0.889 88 V CB 0.506 32.177 31.823 -0.253 0.000 0.985 88 V HN 0.790 nan 8.190 nan 0.000 0.459 89 T N 1.876 116.536 114.554 0.176 0.000 2.927 89 T HA 0.680 5.028 4.350 -0.002 0.000 0.286 89 T C 1.234 176.044 174.700 0.184 0.000 1.040 89 T CA -0.035 62.139 62.100 0.124 0.000 1.010 89 T CB 2.000 70.963 68.868 0.159 0.000 1.177 89 T HN 0.609 nan 8.240 nan 0.000 0.546 90 A N -0.021 122.855 122.820 0.092 0.000 1.978 90 A HA -0.126 4.192 4.320 -0.002 0.000 0.220 90 A C 2.128 179.691 177.584 -0.035 0.000 1.170 90 A CA 1.505 53.547 52.037 0.008 0.000 0.636 90 A CB -1.403 17.595 19.000 -0.003 0.000 0.810 90 A HN 0.978 nan 8.150 nan 0.000 0.448 91 H N -0.353 118.759 119.070 0.070 0.000 2.423 91 H HA -0.098 4.457 4.556 -0.002 0.000 0.297 91 H C 1.218 176.593 175.328 0.078 0.000 1.075 91 H CA 1.362 57.457 56.048 0.078 0.000 1.342 91 H CB -0.079 29.713 29.762 0.050 0.000 1.395 91 H HN 0.493 nan 8.280 nan 0.000 0.530 92 D N 0.461 120.973 120.400 0.188 0.000 2.144 92 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 92 D C 1.942 178.207 176.300 -0.057 0.000 0.978 92 D CA 0.758 54.824 54.000 0.110 0.000 0.833 92 D CB -0.313 40.577 40.800 0.150 0.000 0.961 92 D HN 0.264 nan 8.370 nan 0.000 0.470 93 F N 0.665 120.462 119.950 -0.256 0.000 2.163 93 F HA -0.111 4.414 4.527 -0.002 0.000 0.297 93 F C 2.497 177.976 175.800 -0.536 0.000 1.094 93 F CA 0.316 57.897 58.000 -0.700 0.000 1.290 93 F CB -0.584 37.504 39.000 -1.521 0.000 1.017 93 F HN -0.206 nan 8.300 nan 0.000 0.483 94 V N -0.305 119.562 119.914 -0.077 0.000 2.231 94 V HA -0.375 3.743 4.120 -0.002 0.000 0.248 94 V C 2.117 178.324 176.094 0.189 0.000 1.054 94 V CA 2.354 64.753 62.300 0.165 0.000 1.015 94 V CB -0.957 30.977 31.823 0.186 0.000 0.638 94 V HN 0.439 nan 8.190 nan 0.000 0.444 95 Y N 1.161 121.506 120.300 0.074 0.000 2.165 95 Y HA -0.253 4.296 4.550 -0.002 0.000 0.286 95 Y C 2.699 178.668 175.900 0.116 0.000 1.155 95 Y CA 2.053 60.197 58.100 0.075 0.000 1.164 95 Y CB -0.374 38.103 38.460 0.029 0.000 0.978 95 Y HN 0.219 nan 8.280 nan 0.000 0.513 96 S N -0.513 115.253 115.700 0.110 0.000 2.355 96 S HA -0.175 4.294 4.470 -0.002 0.000 0.222 96 S C 1.499 176.293 174.600 0.323 0.000 1.031 96 S CA 1.347 59.666 58.200 0.200 0.000 0.993 96 S CB -0.613 62.741 63.200 0.257 0.000 0.859 96 S HN 0.642 nan 8.310 nan 0.000 0.453 97 W N 2.316 123.646 121.300 0.050 0.000 2.402 97 W HA 0.061 4.720 4.660 -0.002 0.000 0.286 97 W C 2.377 178.870 176.519 -0.043 0.000 1.221 97 W CA -0.041 57.332 57.345 0.047 0.000 1.257 97 W CB -1.138 28.443 29.460 0.203 0.000 1.120 97 W HN 0.424 nan 8.180 nan 0.000 0.551 98 Q N -0.190 119.708 119.800 0.164 0.000 2.119 98 Q HA -0.169 4.170 4.340 -0.002 0.000 0.201 98 Q C 2.323 178.268 176.000 -0.091 0.000 0.972 98 Q CA 1.499 57.323 55.803 0.034 0.000 0.847 98 Q CB -0.379 28.372 28.738 0.021 0.000 0.903 98 Q HN 0.278 nan 8.270 nan 0.000 0.433 99 R N 0.679 121.056 120.500 -0.204 0.000 2.090 99 R HA -0.047 4.292 4.340 -0.002 0.000 0.228 99 R C 2.207 178.339 176.300 -0.279 0.000 1.110 99 R CA 0.499 56.452 56.100 -0.245 0.000 0.973 99 R CB -0.140 29.963 30.300 -0.327 0.000 0.869 99 R HN 0.289 nan 8.270 nan 0.000 0.440 100 L N 0.607 121.540 121.223 -0.482 0.000 2.017 100 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 100 L C 2.239 178.963 176.870 -0.243 0.000 1.073 100 L CA 1.940 56.424 54.840 -0.593 0.000 0.745 100 L CB -0.600 41.060 42.059 -0.666 0.000 0.894 100 L HN 0.337 nan 8.230 nan 0.000 0.432 101 A N -0.822 121.909 122.820 -0.149 0.000 2.015 101 A HA -0.184 4.134 4.320 -0.002 0.000 0.219 101 A C 0.878 178.424 177.584 -0.063 0.000 1.163 101 A CA 0.707 52.696 52.037 -0.079 0.000 0.646 101 A CB -0.567 18.418 19.000 -0.024 0.000 0.806 101 A HN 0.541 nan 8.150 nan 0.000 0.448 102 D N -0.232 120.126 120.400 -0.071 0.000 2.434 102 D HA 0.158 4.797 4.640 -0.002 0.000 0.252 102 D C -1.615 174.661 176.300 -0.040 0.000 1.185 102 D CA -1.917 52.054 54.000 -0.047 0.000 0.886 102 D CB 0.984 41.754 40.800 -0.051 0.000 1.148 102 D HN 0.017 nan 8.370 nan 0.000 0.483 103 P HA -0.139 nan 4.420 nan 0.000 0.216 103 P C 0.778 178.069 177.300 -0.015 0.000 1.150 103 P CA 1.005 64.092 63.100 -0.021 0.000 0.843 103 P CB 0.228 31.920 31.700 -0.014 0.000 0.787 104 N N -1.462 117.232 118.700 -0.010 0.000 2.149 104 N HA -0.111 4.628 4.740 -0.002 0.000 0.188 104 N C 1.484 176.997 175.510 0.006 0.000 1.019 104 N CA 1.588 54.638 53.050 0.000 0.000 0.857 104 N CB -1.198 37.292 38.487 0.005 0.000 0.997 104 N HN 0.147 nan 8.380 nan 0.000 0.426 105 T N 0.086 114.639 114.554 -0.002 0.000 2.915 105 T HA 0.057 4.406 4.350 -0.002 0.000 0.269 105 T C 1.001 175.709 174.700 0.014 0.000 1.071 105 T CA 0.873 62.983 62.100 0.017 0.000 1.132 105 T CB -0.439 68.430 68.868 0.002 0.000 0.878 105 T HN 0.402 nan 8.240 nan 0.000 0.479 106 A N 1.663 124.477 122.820 -0.010 0.000 2.640 106 A HA -0.145 4.174 4.320 -0.002 0.000 0.300 106 A C 0.885 178.453 177.584 -0.028 0.000 1.499 106 A CA 0.654 52.676 52.037 -0.024 0.000 0.759 106 A CB -2.155 16.831 19.000 -0.022 0.000 1.048 106 A HN 0.506 nan 8.150 nan 0.000 0.450 107 S N 0.418 116.105 115.700 -0.020 0.000 2.548 107 S HA 0.504 4.973 4.470 -0.002 0.000 0.277 107 S C -0.229 174.356 174.600 -0.024 0.000 1.315 107 S CA -0.787 57.417 58.200 0.007 0.000 1.050 107 S CB 0.664 63.872 63.200 0.012 0.000 0.918 107 S HN 0.421 nan 8.310 nan 0.000 0.497 108 P HA -0.060 nan 4.420 nan 0.000 0.228 108 P C 0.019 177.288 177.300 -0.051 0.000 1.151 108 P CA 1.117 64.159 63.100 -0.096 0.000 0.770 108 P CB -0.066 31.609 31.700 -0.041 0.000 0.786 109 Y N -1.087 119.203 120.300 -0.016 0.000 2.584 109 Y HA 0.436 4.986 4.550 -0.002 0.000 0.254 109 Y C 2.287 178.131 175.900 -0.094 0.000 1.177 109 Y CA -0.155 57.930 58.100 -0.026 0.000 1.216 109 Y CB -0.365 38.085 38.460 -0.017 0.000 1.172 109 Y HN -0.087 nan 8.280 nan 0.000 0.529 110 A N -0.623 122.186 122.820 -0.017 0.000 1.986 110 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 110 A C 2.358 179.864 177.584 -0.130 0.000 1.171 110 A CA 2.291 54.283 52.037 -0.075 0.000 0.640 110 A CB -0.699 18.256 19.000 -0.074 0.000 0.811 110 A HN 0.323 nan 8.150 nan 0.000 0.451 111 S N -2.211 113.372 115.700 -0.195 0.000 2.507 111 S HA -0.084 4.385 4.470 -0.002 0.000 0.235 111 S C 1.549 175.687 174.600 -0.769 0.000 0.988 111 S CA 0.768 58.753 58.200 -0.358 0.000 0.944 111 S CB -0.494 62.550 63.200 -0.261 0.000 0.762 111 S HN 0.663 nan 8.310 nan 0.000 0.526 112 Y N 2.129 122.018 120.300 -0.686 0.000 2.224 112 Y HA -0.078 4.471 4.550 -0.002 0.000 0.289 112 Y C 1.792 177.454 175.900 -0.397 0.000 1.146 112 Y CA 1.171 58.896 58.100 -0.625 0.000 1.182 112 Y CB -0.253 38.098 38.460 -0.182 0.000 0.983 112 Y HN 0.214 nan 8.280 nan 0.000 0.524 113 L N -0.682 120.408 121.223 -0.222 0.000 2.141 113 L HA -0.258 4.081 4.340 -0.002 0.000 0.209 113 L C 2.303 179.068 176.870 -0.175 0.000 1.094 113 L CA 1.397 56.130 54.840 -0.177 0.000 0.763 113 L CB -0.568 41.417 42.059 -0.124 0.000 0.908 113 L HN 0.289 nan 8.230 nan 0.000 0.437 114 Q N -1.004 118.660 119.800 -0.226 0.000 2.079 114 Q HA -0.184 4.155 4.340 -0.002 0.000 0.200 114 Q C 2.232 178.090 176.000 -0.237 0.000 0.974 114 Q CA 1.383 57.050 55.803 -0.228 0.000 0.840 114 Q CB -0.073 28.596 28.738 -0.115 0.000 0.898 114 Q HN 0.412 nan 8.270 nan 0.000 0.430 115 Y N -0.452 119.713 120.300 -0.226 0.000 2.207 115 Y HA -0.125 4.424 4.550 -0.002 0.000 0.287 115 Y C 2.366 178.260 175.900 -0.010 0.000 1.156 115 Y CA 1.232 59.263 58.100 -0.115 0.000 1.182 115 Y CB -1.227 37.158 38.460 -0.125 0.000 0.979 115 Y HN 0.159 nan 8.280 nan 0.000 0.521 116 G N -2.573 106.266 108.800 0.065 0.000 2.623 116 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.214 116 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.214 116 G C -0.251 174.754 174.900 0.176 0.000 1.138 116 G CA 0.529 45.768 45.100 0.231 0.000 0.794 116 G HN 0.631 nan 8.290 nan 0.000 0.535 117 H N -1.326 117.755 119.070 0.017 0.000 2.886 117 H HA -0.119 4.435 4.556 -0.002 0.000 0.294 117 H C 0.037 175.337 175.328 -0.047 0.000 1.246 117 H CA -0.073 55.970 56.048 -0.008 0.000 1.142 117 H CB -1.797 27.955 29.762 -0.017 0.000 1.358 117 H HN 0.184 nan 8.280 nan 0.000 0.406 118 I N 0.594 121.165 120.570 0.001 0.000 2.683 118 I HA 0.119 4.287 4.170 -0.002 0.000 0.286 118 I C 1.522 177.658 176.117 0.031 0.000 1.175 118 I CA 0.361 61.669 61.300 0.014 0.000 1.429 118 I CB -0.287 37.766 38.000 0.088 0.000 1.371 118 I HN 0.485 nan 8.210 nan 0.000 0.569 119 A N 6.456 129.295 122.820 0.032 0.000 2.598 119 A HA -0.012 4.307 4.320 -0.002 0.000 0.239 119 A C 1.144 178.750 177.584 0.037 0.000 1.032 119 A CA 0.379 52.437 52.037 0.035 0.000 0.760 119 A CB -0.495 18.521 19.000 0.028 0.000 0.946 119 A HN 0.885 nan 8.150 nan 0.000 0.512 120 N N -0.167 118.552 118.700 0.032 0.000 2.965 120 N HA -0.223 4.516 4.740 -0.002 0.000 0.232 120 N C 0.580 176.101 175.510 0.019 0.000 0.913 120 N CA 1.149 54.216 53.050 0.027 0.000 0.981 120 N CB -1.652 36.853 38.487 0.030 0.000 1.077 120 N HN 0.790 nan 8.380 nan 0.000 0.589 121 I N 2.000 122.577 120.570 0.012 0.000 2.185 121 I HA -0.252 3.916 4.170 -0.002 0.000 0.246 121 I C 1.785 177.894 176.117 -0.013 0.000 1.088 121 I CA 1.936 63.231 61.300 -0.008 0.000 1.347 121 I CB -0.214 37.764 38.000 -0.037 0.000 1.041 121 I HN 0.138 nan 8.210 nan 0.000 0.415 122 D N 0.691 121.086 120.400 -0.007 0.000 2.103 122 D HA -0.213 4.426 4.640 -0.002 0.000 0.190 122 D C 1.812 178.113 176.300 0.002 0.000 0.997 122 D CA 1.913 55.913 54.000 -0.001 0.000 0.833 122 D CB -0.533 40.274 40.800 0.012 0.000 0.961 122 D HN 0.403 nan 8.370 nan 0.000 0.447 123 D N 0.176 120.580 120.400 0.007 0.000 2.178 123 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 123 D C 2.136 178.439 176.300 0.006 0.000 0.980 123 D CA 0.280 54.285 54.000 0.008 0.000 0.842 123 D CB -0.093 40.714 40.800 0.012 0.000 0.948 123 D HN 0.202 nan 8.370 nan 0.000 0.472 124 I N 1.134 121.707 120.570 0.005 0.000 2.133 124 I HA -0.172 3.997 4.170 -0.002 0.000 0.238 124 I C 2.526 178.639 176.117 -0.005 0.000 1.074 124 I CA 0.616 61.917 61.300 0.003 0.000 1.342 124 I CB -1.069 36.934 38.000 0.005 0.000 1.053 124 I HN 0.021 nan 8.210 nan 0.000 0.404 125 I N 1.240 121.803 120.570 -0.012 0.000 2.208 125 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 125 I C 2.684 178.795 176.117 -0.010 0.000 1.097 125 I CA 1.666 62.955 61.300 -0.018 0.000 1.363 125 I CB -1.014 36.971 38.000 -0.026 0.000 1.051 125 I HN 0.154 nan 8.210 nan 0.000 0.413 126 A N 0.296 123.114 122.820 -0.005 0.000 1.972 126 A HA 0.029 4.348 4.320 -0.002 0.000 0.219 126 A C 1.981 179.565 177.584 0.000 0.000 1.169 126 A CA 1.573 53.609 52.037 -0.001 0.000 0.635 126 A CB -0.783 18.219 19.000 0.003 0.000 0.810 126 A HN 0.647 nan 8.150 nan 0.000 0.446 127 G N -1.243 107.558 108.800 0.000 0.000 2.132 127 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.228 127 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.228 127 G C 0.629 175.532 174.900 0.005 0.000 1.000 127 G CA 0.671 45.773 45.100 0.002 0.000 0.693 127 G HN 0.585 nan 8.290 nan 0.000 0.515 128 K N -0.657 119.747 120.400 0.006 0.000 2.284 128 K HA 0.186 4.505 4.320 -0.002 0.000 0.198 128 K C 0.965 177.571 176.600 0.010 0.000 1.048 128 K CA 0.572 56.864 56.287 0.008 0.000 0.987 128 K CB 0.434 32.939 32.500 0.008 0.000 0.800 128 K HN 0.314 nan 8.250 nan 0.000 0.486 129 K N 1.519 121.925 120.400 0.011 0.000 2.375 129 K HA 0.328 4.647 4.320 -0.002 0.000 0.249 129 K C -2.817 173.792 176.600 0.015 0.000 0.942 129 K CA -2.297 53.998 56.287 0.014 0.000 0.806 129 K CB 2.089 34.600 32.500 0.017 0.000 1.227 129 K HN -0.171 nan 8.250 nan 0.000 0.430 130 P HA 0.059 nan 4.420 nan 0.000 0.277 130 P C 0.021 177.335 177.300 0.024 0.000 1.240 130 P CA -0.148 62.963 63.100 0.019 0.000 0.798 130 P CB 1.100 32.814 31.700 0.022 0.000 0.979 131 A N 2.391 125.224 122.820 0.021 0.000 2.131 131 A HA -0.160 4.158 4.320 -0.002 0.000 0.220 131 A C 1.898 179.510 177.584 0.046 0.000 1.158 131 A CA 2.243 54.295 52.037 0.026 0.000 0.665 131 A CB -1.875 17.129 19.000 0.007 0.000 0.795 131 A HN 0.692 nan 8.150 nan 0.000 0.460 132 T N -2.760 111.822 114.554 0.046 0.000 2.962 132 T HA -0.112 4.237 4.350 -0.002 0.000 0.270 132 T C 1.067 175.801 174.700 0.056 0.000 1.088 132 T CA 1.356 63.491 62.100 0.057 0.000 1.127 132 T CB -0.329 68.571 68.868 0.054 0.000 0.883 132 T HN 0.357 nan 8.240 nan 0.000 0.493 133 D N 0.591 121.020 120.400 0.047 0.000 2.363 133 D HA 0.156 4.795 4.640 -0.002 0.000 0.220 133 D C 0.835 177.167 176.300 0.052 0.000 0.994 133 D CA -0.043 53.983 54.000 0.043 0.000 0.890 133 D CB -0.291 40.529 40.800 0.033 0.000 0.906 133 D HN 0.394 nan 8.370 nan 0.000 0.530 134 L N 1.080 122.345 121.223 0.069 0.000 2.559 134 L HA -0.022 4.317 4.340 -0.002 0.000 0.282 134 L C 1.257 178.179 176.870 0.087 0.000 1.232 134 L CA 0.383 55.278 54.840 0.093 0.000 0.885 134 L CB 0.659 42.803 42.059 0.141 0.000 1.131 134 L HN 0.025 nan 8.230 nan 0.000 0.498 135 G N 4.928 113.774 108.800 0.077 0.000 3.325 135 G HA2 0.273 4.232 3.960 -0.002 0.000 0.242 135 G HA3 0.273 4.232 3.960 -0.002 0.000 0.242 135 G C -0.040 174.883 174.900 0.037 0.000 1.120 135 G CA 0.071 45.200 45.100 0.048 0.000 1.778 135 G HN 0.494 nan 8.290 nan 0.000 0.610 136 V N -1.985 117.958 119.914 0.047 0.000 2.680 136 V HA 0.947 5.066 4.120 -0.002 0.000 0.309 136 V C -0.675 175.393 176.094 -0.043 0.000 1.052 136 V CA -1.496 60.774 62.300 -0.050 0.000 0.908 136 V CB 1.895 33.800 31.823 0.136 0.000 1.001 136 V HN 0.456 nan 8.190 nan 0.000 0.431 137 K N 3.111 123.399 120.400 -0.187 0.000 2.525 137 K HA 0.866 5.185 4.320 -0.002 0.000 0.254 137 K C -0.836 175.767 176.600 0.006 0.000 0.934 137 K CA -0.403 55.860 56.287 -0.040 0.000 0.802 137 K CB 2.351 34.832 32.500 -0.033 0.000 1.295 137 K HN 1.261 nan 8.250 nan 0.000 0.433 138 A N 4.709 127.544 122.820 0.025 0.000 2.415 138 A HA 0.272 4.591 4.320 -0.002 0.000 0.309 138 A C 0.830 178.382 177.584 -0.053 0.000 1.356 138 A CA -0.792 51.213 52.037 -0.054 0.000 0.998 138 A CB -0.445 18.298 19.000 -0.428 0.000 1.145 138 A HN 0.872 nan 8.150 nan 0.000 0.545 139 L N 1.043 122.266 121.223 0.000 0.000 2.046 139 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 139 L C 0.906 177.799 176.870 0.038 0.000 1.077 139 L CA 1.736 56.587 54.840 0.018 0.000 0.747 139 L CB -0.372 41.703 42.059 0.027 0.000 0.896 139 L HN 0.960 nan 8.230 nan 0.000 0.432 140 D N -4.634 115.795 120.400 0.048 0.000 2.825 140 D HA 0.084 4.723 4.640 -0.002 0.000 0.327 140 D C -0.049 176.289 176.300 0.063 0.000 1.277 140 D CA -0.612 53.440 54.000 0.087 0.000 0.950 140 D CB 0.217 41.086 40.800 0.114 0.000 1.438 140 D HN -0.304 nan 8.370 nan 0.000 0.526 141 D N -1.682 118.768 120.400 0.082 0.000 2.263 141 D HA -0.037 4.602 4.640 -0.002 0.000 0.208 141 D C 0.422 176.489 176.300 -0.389 0.000 0.971 141 D CA 1.385 55.340 54.000 -0.074 0.000 0.867 141 D CB -0.156 40.539 40.800 -0.176 0.000 0.929 141 D HN 0.465 nan 8.370 nan 0.000 0.492 142 H N -1.982 117.170 119.070 0.137 0.000 2.662 142 H HA 0.343 4.898 4.556 -0.002 0.000 0.268 142 H C -0.541 174.870 175.328 0.138 0.000 1.152 142 H CA -0.067 56.056 56.048 0.125 0.000 1.072 142 H CB 0.753 30.579 29.762 0.106 0.000 1.660 142 H HN -0.179 nan 8.280 nan 0.000 0.584 143 T N 0.672 115.329 114.554 0.172 0.000 2.881 143 T HA 0.260 4.609 4.350 -0.002 0.000 0.291 143 T C -1.398 173.392 174.700 0.149 0.000 0.990 143 T CA -0.605 61.578 62.100 0.139 0.000 0.976 143 T CB 1.312 70.256 68.868 0.128 0.000 0.970 143 T HN 0.085 nan 8.240 nan 0.000 0.438 144 F N 2.910 122.845 119.950 -0.026 0.000 2.445 144 F HA 0.526 5.052 4.527 -0.002 0.000 0.348 144 F C -0.135 175.712 175.800 0.079 0.000 1.125 144 F CA -1.103 56.875 58.000 -0.036 0.000 0.983 144 F CB 1.035 39.945 39.000 -0.151 0.000 1.198 144 F HN 0.556 nan 8.300 nan 0.000 0.436 145 E N 5.070 125.050 120.200 -0.367 0.000 2.179 145 E HA 0.601 4.950 4.350 -0.002 0.000 0.275 145 E C -1.618 174.698 176.600 -0.473 0.000 0.945 145 E CA -0.756 55.470 56.400 -0.291 0.000 0.792 145 E CB 1.874 31.484 29.700 -0.150 0.000 1.125 145 E HN 0.463 nan 8.360 nan 0.000 0.397 146 V N 3.508 123.302 119.914 -0.201 0.000 2.409 146 V HA 0.304 4.423 4.120 -0.002 0.000 0.291 146 V C -0.247 175.859 176.094 0.019 0.000 1.020 146 V CA -0.736 61.518 62.300 -0.076 0.000 0.848 146 V CB 1.689 33.602 31.823 0.150 0.000 0.990 146 V HN 0.687 nan 8.190 nan 0.000 0.430 147 T N 6.835 121.379 114.554 -0.017 0.000 2.758 147 T HA 0.652 5.001 4.350 -0.002 0.000 0.285 147 T C -0.228 174.464 174.700 -0.013 0.000 0.981 147 T CA -0.254 61.843 62.100 -0.004 0.000 0.965 147 T CB 0.661 69.523 68.868 -0.011 0.000 0.927 147 T HN 0.366 nan 8.240 nan 0.000 0.448 148 L N 2.111 123.325 121.223 -0.015 0.000 2.334 148 L HA 0.459 4.798 4.340 -0.002 0.000 0.270 148 L C 1.627 178.508 176.870 0.019 0.000 1.018 148 L CA -0.869 53.958 54.840 -0.022 0.000 0.811 148 L CB 1.555 43.571 42.059 -0.072 0.000 1.271 148 L HN 0.716 nan 8.230 nan 0.000 0.443 149 S N -1.101 114.626 115.700 0.044 0.000 2.496 149 S HA 0.144 4.613 4.470 -0.002 0.000 0.224 149 S C 0.475 175.093 174.600 0.029 0.000 0.996 149 S CA 0.092 58.321 58.200 0.048 0.000 0.927 149 S CB 0.105 63.354 63.200 0.082 0.000 0.774 149 S HN 0.642 nan 8.310 nan 0.000 0.524 150 E N 0.867 121.074 120.200 0.013 0.000 2.429 150 E HA 0.462 4.811 4.350 -0.002 0.000 0.276 150 E C -3.319 173.285 176.600 0.008 0.000 0.953 150 E CA -2.480 53.908 56.400 -0.020 0.000 0.787 150 E CB 1.359 30.985 29.700 -0.123 0.000 1.307 150 E HN -0.031 nan 8.360 nan 0.000 0.458 151 P HA 0.130 nan 4.420 nan 0.000 0.275 151 P C -0.493 176.836 177.300 0.049 0.000 1.276 151 P CA -0.125 63.054 63.100 0.131 0.000 0.782 151 P CB 0.269 32.065 31.700 0.161 0.000 0.851 152 V N 7.203 127.172 119.914 0.090 0.000 2.289 152 V HA 0.180 4.299 4.120 -0.002 0.000 0.272 152 V C -1.277 174.769 176.094 -0.079 0.000 1.026 152 V CA -1.501 60.685 62.300 -0.190 0.000 0.807 152 V CB 1.368 33.010 31.823 -0.302 0.000 1.044 152 V HN 0.420 nan 8.190 nan 0.000 0.443 153 P HA -0.163 nan 4.420 nan 0.000 0.221 153 P C 0.885 178.313 177.300 0.215 0.000 1.145 153 P CA 1.451 64.340 63.100 -0.351 0.000 0.795 153 P CB 0.012 31.217 31.700 -0.825 0.000 0.775 154 Y N -4.697 115.685 120.300 0.136 0.000 2.493 154 Y HA 0.349 4.898 4.550 -0.002 0.000 0.275 154 Y C 1.861 177.606 175.900 -0.258 0.000 1.183 154 Y CA -1.321 56.760 58.100 -0.032 0.000 1.258 154 Y CB -1.457 36.990 38.460 -0.022 0.000 1.108 154 Y HN -0.272 nan 8.280 nan 0.000 0.521 155 F N 2.565 122.225 119.950 -0.483 0.000 2.063 155 F HA -0.325 4.201 4.527 -0.002 0.000 0.298 155 F C 2.407 177.820 175.800 -0.645 0.000 1.109 155 F CA 1.979 59.581 58.000 -0.664 0.000 1.212 155 F CB -0.957 37.455 39.000 -0.980 0.000 0.973 155 F HN 0.327 nan 8.300 nan 0.000 0.480 156 Y N -0.190 119.655 120.300 -0.758 0.000 2.315 156 Y HA -0.118 4.431 4.550 -0.002 0.000 0.288 156 Y C 2.155 177.812 175.900 -0.405 0.000 1.154 156 Y CA 1.445 59.195 58.100 -0.583 0.000 1.229 156 Y CB -1.482 36.827 38.460 -0.251 0.000 0.980 156 Y HN 0.047 nan 8.280 nan 0.000 0.540 157 K N 0.172 119.940 120.400 -1.052 0.000 2.152 157 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 157 K C 1.717 178.096 176.600 -0.370 0.000 1.048 157 K CA 1.606 57.528 56.287 -0.609 0.000 0.933 157 K CB -0.276 31.971 32.500 -0.423 0.000 0.721 157 K HN 0.283 nan 8.250 nan 0.000 0.447 158 L N 0.631 121.493 121.223 -0.602 0.000 2.201 158 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 158 L C 1.697 178.496 176.870 -0.118 0.000 1.105 158 L CA 1.280 55.852 54.840 -0.447 0.000 0.775 158 L CB -0.324 41.242 42.059 -0.821 0.000 0.913 158 L HN 0.145 nan 8.230 nan 0.000 0.440 159 L N -0.641 120.409 121.223 -0.289 0.000 2.549 159 L HA -0.095 4.244 4.340 -0.002 0.000 0.230 159 L C 2.040 178.910 176.870 -0.000 0.000 1.162 159 L CA 0.418 55.158 54.840 -0.166 0.000 0.834 159 L CB -0.767 41.091 42.059 -0.334 0.000 0.947 159 L HN 0.297 nan 8.230 nan 0.000 0.452 160 V N -4.762 115.182 119.914 0.051 0.000 3.541 160 V HA 0.026 4.145 4.120 -0.002 0.000 0.267 160 V C 1.277 177.439 176.094 0.113 0.000 1.213 160 V CA -0.046 62.325 62.300 0.119 0.000 1.149 160 V CB -0.850 31.062 31.823 0.149 0.000 0.822 160 V HN 0.335 nan 8.190 nan 0.000 0.462 161 H N 2.032 121.094 119.070 -0.013 0.000 2.803 161 H HA 0.218 4.773 4.556 -0.002 0.000 0.330 161 H C -1.654 173.554 175.328 -0.200 0.000 1.057 161 H CA -1.292 54.650 56.048 -0.178 0.000 1.458 161 H CB 2.077 31.585 29.762 -0.424 0.000 1.470 161 H HN 0.149 nan 8.280 nan 0.000 0.560 162 P HA -0.209 nan 4.420 nan 0.000 0.217 162 P C 1.591 178.710 177.300 -0.302 0.000 1.148 162 P CA 1.888 64.749 63.100 -0.399 0.000 0.828 162 P CB 0.060 31.493 31.700 -0.444 0.000 0.783 163 S N -0.709 114.737 115.700 -0.423 0.000 2.440 163 S HA -0.116 4.353 4.470 -0.002 0.000 0.238 163 S C 1.574 176.171 174.600 -0.005 0.000 1.010 163 S CA 1.458 59.573 58.200 -0.142 0.000 0.972 163 S CB -1.645 61.434 63.200 -0.203 0.000 0.774 163 S HN 0.175 nan 8.310 nan 0.000 0.501 164 V N -1.228 118.670 119.914 -0.026 0.000 3.342 164 V HA 0.426 4.545 4.120 -0.002 0.000 0.322 164 V C 0.416 176.774 176.094 0.441 0.000 1.370 164 V CA -0.604 61.739 62.300 0.072 0.000 1.170 164 V CB -0.730 30.971 31.823 -0.202 0.000 1.101 164 V HN 0.280 nan 8.190 nan 0.000 0.442 165 S N 3.281 119.127 115.700 0.244 0.000 2.592 165 S HA 0.470 4.939 4.470 -0.002 0.000 0.271 165 S C -2.168 172.483 174.600 0.086 0.000 1.326 165 S CA -0.476 57.849 58.200 0.208 0.000 1.024 165 S CB 1.105 64.387 63.200 0.135 0.000 0.921 165 S HN 0.520 nan 8.310 nan 0.000 0.527 166 P HA 0.378 nan 4.420 nan 0.000 0.279 166 P C -1.012 176.332 177.300 0.074 0.000 1.252 166 P CA -0.491 62.435 63.100 -0.289 0.000 0.811 166 P CB 0.765 31.995 31.700 -0.783 0.000 1.035 167 V N -2.403 117.545 119.914 0.056 0.000 2.823 167 V HA 0.666 4.785 4.120 -0.002 0.000 0.312 167 V C -2.776 173.179 176.094 -0.231 0.000 1.072 167 V CA -3.043 59.174 62.300 -0.138 0.000 0.937 167 V CB 1.709 33.240 31.823 -0.487 0.000 1.013 167 V HN 0.325 nan 8.190 nan 0.000 0.430 168 P HA 0.360 nan 4.420 nan 0.000 0.284 168 P C 0.729 177.636 177.300 -0.655 0.000 1.343 168 P CA 0.211 62.794 63.100 -0.862 0.000 0.826 168 P CB 1.164 32.202 31.700 -1.102 0.000 0.956 169 K N 3.207 123.203 120.400 -0.674 0.000 2.049 169 K HA -0.297 4.022 4.320 -0.002 0.000 0.219 169 K C 1.984 178.267 176.600 -0.529 0.000 1.056 169 K CA 3.009 58.753 56.287 -0.904 0.000 0.946 169 K CB -2.126 nan 32.500 nan 0.000 0.723 169 K HN 0.602 nan 8.250 nan 0.000 0.453 170 S N 0.875 116.322 115.700 -0.422 0.000 2.377 170 S HA -0.105 4.364 4.470 -0.002 0.000 0.224 170 S C 2.533 177.033 174.600 -0.166 0.000 1.042 170 S CA 1.942 59.981 58.200 -0.269 0.000 1.086 170 S CB -0.984 62.080 63.200 -0.227 0.000 0.995 170 S HN 1.061 nan 8.310 nan 0.000 0.428 171 A N 1.489 124.242 122.820 -0.112 0.000 1.873 171 A HA 0.047 4.366 4.320 -0.002 0.000 0.215 171 A C 2.475 180.142 177.584 0.139 0.000 1.186 171 A CA 1.610 53.769 52.037 0.203 0.000 0.616 171 A CB -1.173 17.963 19.000 0.226 0.000 0.823 171 A HN 0.383 nan 8.150 nan 0.000 0.442 172 V N 0.209 119.960 119.914 -0.271 0.000 2.255 172 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 172 V C 2.464 178.500 176.094 -0.097 0.000 1.051 172 V CA 2.389 64.472 62.300 -0.361 0.000 1.018 172 V CB -0.838 30.656 31.823 -0.549 0.000 0.641 172 V HN 0.625 nan 8.190 nan 0.000 0.445 173 E N -0.519 119.599 120.200 -0.136 0.000 2.150 173 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 173 E C 2.285 178.798 176.600 -0.144 0.000 0.985 173 E CA 1.018 57.355 56.400 -0.106 0.000 0.814 173 E CB -0.050 29.570 29.700 -0.133 0.000 0.752 173 E HN 0.498 nan 8.360 nan 0.000 0.466 174 K N -0.017 120.242 120.400 -0.235 0.000 2.021 174 K HA -0.056 4.263 4.320 -0.002 0.000 0.205 174 K C 1.324 177.550 176.600 -0.624 0.000 1.047 174 K CA 1.010 56.995 56.287 -0.505 0.000 0.943 174 K CB 0.122 32.180 32.500 -0.736 0.000 0.725 174 K HN 0.024 nan 8.250 nan 0.000 0.439 175 F N 0.049 120.040 119.950 0.068 0.000 2.721 175 F HA 0.270 4.796 4.527 -0.002 0.000 0.301 175 F C 1.413 177.304 175.800 0.151 0.000 1.096 175 F CA 0.222 58.291 58.000 0.115 0.000 1.308 175 F CB 0.300 39.399 39.000 0.164 0.000 1.086 175 F HN 0.287 nan 8.300 nan 0.000 0.587 176 G N 1.676 110.643 108.800 0.278 0.000 2.622 176 G HA2 -0.468 3.491 3.960 -0.002 0.000 0.307 176 G HA3 -0.468 3.491 3.960 -0.002 0.000 0.307 176 G C 0.751 175.904 174.900 0.421 0.000 1.226 176 G CA 1.019 46.280 45.100 0.268 0.000 0.997 176 G HN 0.339 nan 8.290 nan 0.000 0.551 177 D N 1.209 121.774 120.400 0.274 0.000 2.221 177 D HA 0.239 4.878 4.640 -0.002 0.000 0.204 177 D C 2.550 178.934 176.300 0.141 0.000 0.982 177 D CA 2.861 56.981 54.000 0.201 0.000 0.857 177 D CB -0.208 40.659 40.800 0.112 0.000 0.934 177 D HN 0.839 nan 8.370 nan 0.000 0.475 178 K N 1.611 122.126 120.400 0.193 0.000 2.444 178 K HA 0.013 4.332 4.320 -0.002 0.000 0.193 178 K C 1.479 178.153 176.600 0.123 0.000 1.024 178 K CA 0.374 56.731 56.287 0.116 0.000 1.077 178 K CB -1.593 30.971 32.500 0.107 0.000 0.833 178 K HN 0.560 nan 8.250 nan 0.000 0.517 179 W N 1.328 122.714 121.300 0.144 0.000 2.341 179 W HA -0.276 4.383 4.660 -0.002 0.000 0.283 179 W C 0.971 177.521 176.519 0.053 0.000 1.215 179 W CA 2.020 59.432 57.345 0.113 0.000 1.211 179 W CB -1.167 28.401 29.460 0.179 0.000 1.131 179 W HN 0.364 nan 8.180 nan 0.000 0.552 180 T N -1.339 112.898 114.554 -0.529 0.000 3.129 180 T HA 0.221 4.570 4.350 -0.002 0.000 0.251 180 T C 1.220 175.869 174.700 -0.085 0.000 1.117 180 T CA 0.675 62.478 62.100 -0.495 0.000 1.034 180 T CB -0.608 67.868 68.868 -0.653 0.000 0.968 180 T HN 0.330 nan 8.240 nan 0.000 0.526 181 Q N 2.187 121.945 119.800 -0.070 0.000 2.361 181 Q HA 0.328 4.667 4.340 -0.002 0.000 0.276 181 Q C -1.324 174.668 176.000 -0.013 0.000 1.022 181 Q CA -1.414 54.377 55.803 -0.020 0.000 0.898 181 Q CB -0.486 nan 28.738 nan 0.000 1.246 181 Q HN 0.284 nan 8.270 nan 0.000 0.410 182 P HA -0.208 nan 4.420 nan 0.000 0.216 182 P C 1.171 178.459 177.300 -0.019 0.000 1.150 182 P CA 2.131 65.248 63.100 0.028 0.000 0.843 182 P CB 0.002 31.738 31.700 0.061 0.000 0.787 183 A N -0.865 121.921 122.820 -0.056 0.000 2.067 183 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 183 A C 1.885 179.366 177.584 -0.172 0.000 1.158 183 A CA 1.513 53.497 52.037 -0.088 0.000 0.661 183 A CB -0.825 18.119 19.000 -0.094 0.000 0.801 183 A HN 0.171 nan 8.150 nan 0.000 0.452 184 N N -1.355 117.196 118.700 -0.248 0.000 2.273 184 N HA 0.199 4.938 4.740 -0.002 0.000 0.192 184 N C 0.243 175.693 175.510 -0.099 0.000 1.132 184 N CA -0.190 52.605 53.050 -0.425 0.000 0.887 184 N CB 0.344 38.336 38.487 -0.825 0.000 1.048 184 N HN 0.495 nan 8.380 nan 0.000 0.490 185 I N 1.846 122.421 120.570 0.008 0.000 2.692 185 I HA 0.011 4.180 4.170 -0.002 0.000 0.284 185 I C -0.625 175.602 176.117 0.183 0.000 1.159 185 I CA -0.045 61.357 61.300 0.170 0.000 1.423 185 I CB 0.740 38.791 38.000 0.085 0.000 1.380 185 I HN -0.307 nan 8.210 nan 0.000 0.580 186 V N 6.221 126.309 119.914 0.289 0.000 2.444 186 V HA 0.398 4.517 4.120 -0.002 0.000 0.294 186 V C 0.105 176.452 176.094 0.423 0.000 1.022 186 V CA -0.492 61.949 62.300 0.234 0.000 0.850 186 V CB 1.502 33.344 31.823 0.032 0.000 0.992 186 V HN 0.856 nan 8.190 nan 0.000 0.426 187 T N 0.661 115.415 114.554 0.335 0.000 2.940 187 T HA 0.486 4.835 4.350 -0.002 0.000 0.288 187 T C 0.297 175.145 174.700 0.248 0.000 1.045 187 T CA -0.484 61.677 62.100 0.101 0.000 1.018 187 T CB 2.106 70.747 68.868 -0.378 0.000 1.151 187 T HN 0.638 nan 8.240 nan 0.000 0.529 188 N N -0.475 118.199 118.700 -0.044 0.000 2.118 188 N HA 0.219 4.958 4.740 -0.002 0.000 0.226 188 N C 0.605 176.075 175.510 -0.067 0.000 1.305 188 N CA -0.219 52.744 53.050 -0.143 0.000 0.890 188 N CB 0.312 38.411 38.487 -0.647 0.000 1.118 188 N HN 0.812 nan 8.380 nan 0.000 0.511 189 G N 0.071 108.752 108.800 -0.197 0.000 2.525 189 G HA2 0.517 4.476 3.960 -0.002 0.000 0.287 189 G HA3 0.517 4.476 3.960 -0.002 0.000 0.287 189 G C 0.892 175.363 174.900 -0.715 0.000 1.350 189 G CA -0.008 44.877 45.100 -0.358 0.000 1.039 189 G HN 0.214 nan 8.290 nan 0.000 0.513 190 A N -1.638 120.558 122.820 -1.041 0.000 2.070 190 A HA 0.215 4.534 4.320 -0.002 0.000 0.220 190 A C 0.376 177.445 177.584 -0.859 0.000 1.159 190 A CA 1.037 52.409 52.037 -1.109 0.000 0.656 190 A CB -0.386 18.099 19.000 -0.859 0.000 0.800 190 A HN 0.472 nan 8.150 nan 0.000 0.453 191 Y N -2.436 117.711 120.300 -0.256 0.000 2.602 191 Y HA 0.628 5.177 4.550 -0.002 0.000 0.342 191 Y C 0.356 176.166 175.900 -0.150 0.000 1.029 191 Y CA -0.230 57.782 58.100 -0.147 0.000 1.080 191 Y CB 1.472 39.871 38.460 -0.101 0.000 1.284 191 Y HN 0.073 nan 8.280 nan 0.000 0.485 192 K N 0.822 121.274 120.400 0.087 0.000 2.395 192 K HA 0.762 5.081 4.320 -0.002 0.000 0.247 192 K C -1.771 174.845 176.600 0.027 0.000 0.973 192 K CA -1.028 55.267 56.287 0.014 0.000 0.828 192 K CB 1.625 nan 32.500 nan 0.000 1.272 192 K HN 0.673 nan 8.250 nan 0.000 0.439 193 L N 1.697 122.913 121.223 -0.011 0.000 2.315 193 L HA 0.355 4.694 4.340 -0.002 0.000 0.283 193 L C 1.381 178.264 176.870 0.021 0.000 1.089 193 L CA 0.319 55.151 54.840 -0.014 0.000 0.833 193 L CB 0.782 42.816 42.059 -0.041 0.000 1.170 193 L HN 0.954 nan 8.230 nan 0.000 0.442 194 K N 3.503 123.921 120.400 0.030 0.000 2.099 194 K HA 0.123 4.442 4.320 -0.002 0.000 0.203 194 K C 0.288 176.918 176.600 0.051 0.000 1.047 194 K CA 0.402 56.713 56.287 0.039 0.000 0.963 194 K CB 0.281 32.805 32.500 0.040 0.000 0.759 194 K HN 0.721 nan 8.250 nan 0.000 0.451 195 N N -0.901 117.836 118.700 0.062 0.000 2.277 195 N HA 0.107 4.846 4.740 -0.002 0.000 0.286 195 N C -2.284 173.332 175.510 0.176 0.000 1.140 195 N CA -0.449 52.662 53.050 0.102 0.000 0.799 195 N CB 1.735 40.267 38.487 0.074 0.000 1.596 195 N HN 0.043 nan 8.380 nan 0.000 0.473 196 W N 3.894 125.182 121.300 -0.019 0.000 2.728 196 W HA 0.475 5.134 4.660 -0.002 0.000 0.324 196 W C -1.895 174.612 176.519 -0.020 0.000 1.012 196 W CA -0.585 56.746 57.345 -0.023 0.000 1.279 196 W CB 0.369 29.805 29.460 -0.040 0.000 1.289 196 W HN 0.061 nan 8.180 nan 0.000 0.418 197 V N 6.878 127.012 119.914 0.367 0.000 2.376 197 V HA 0.225 4.344 4.120 -0.002 0.000 0.287 197 V C 0.141 176.314 176.094 0.131 0.000 1.015 197 V CA -1.054 61.314 62.300 0.113 0.000 0.834 197 V CB 1.320 33.192 31.823 0.081 0.000 1.001 197 V HN 0.197 nan 8.190 nan 0.000 0.428 198 V N 5.918 125.794 119.914 -0.064 0.000 2.509 198 V HA 0.029 4.148 4.120 -0.002 0.000 0.297 198 V C 1.070 177.188 176.094 0.040 0.000 1.014 198 V CA 0.821 63.107 62.300 -0.023 0.000 1.127 198 V CB -0.812 30.887 31.823 -0.206 0.000 0.925 198 V HN 1.165 nan 8.190 nan 0.000 0.480 199 N N 2.425 121.181 118.700 0.093 0.000 2.850 199 N HA -0.173 4.566 4.740 -0.002 0.000 0.249 199 N C 0.843 176.387 175.510 0.058 0.000 1.060 199 N CA 1.200 54.289 53.050 0.066 0.000 0.825 199 N CB -0.658 37.852 38.487 0.038 0.000 1.132 199 N HN 0.866 nan 8.380 nan 0.000 0.564 200 E N -0.429 119.820 120.200 0.082 0.000 3.441 200 E HA 0.205 4.554 4.350 -0.002 0.000 0.195 200 E C 0.109 176.756 176.600 0.078 0.000 1.172 200 E CA 0.349 56.788 56.400 0.065 0.000 1.457 200 E CB 0.975 30.708 29.700 0.054 0.000 1.388 200 E HN 0.371 nan 8.360 nan 0.000 0.551 201 R N 0.047 120.620 120.500 0.121 0.000 2.765 201 R HA 0.442 4.781 4.340 -0.002 0.000 0.277 201 R C -1.645 174.742 176.300 0.145 0.000 1.028 201 R CA -0.577 55.586 56.100 0.106 0.000 0.860 201 R CB 0.438 30.778 30.300 0.067 0.000 1.270 201 R HN -0.036 nan 8.270 nan 0.000 0.484 202 I N 1.682 122.297 120.570 0.074 0.000 2.436 202 I HA 0.428 4.597 4.170 -0.002 0.000 0.289 202 I C -0.827 175.307 176.117 0.029 0.000 1.010 202 I CA -1.161 60.133 61.300 -0.010 0.000 1.098 202 I CB 2.390 40.263 38.000 -0.212 0.000 1.266 202 I HN 0.327 nan 8.210 nan 0.000 0.434 203 V N 7.081 127.008 119.914 0.021 0.000 2.487 203 V HA 0.489 4.608 4.120 -0.002 0.000 0.298 203 V C -0.171 175.928 176.094 0.008 0.000 1.028 203 V CA -0.598 61.710 62.300 0.014 0.000 0.860 203 V CB 1.808 33.644 31.823 0.021 0.000 0.991 203 V HN 0.459 nan 8.190 nan 0.000 0.427 204 L N 4.705 125.925 121.223 -0.005 0.000 2.334 204 L HA 0.784 5.123 4.340 -0.002 0.000 0.273 204 L C -0.068 176.850 176.870 0.080 0.000 1.013 204 L CA -0.495 54.352 54.840 0.012 0.000 0.816 204 L CB 2.091 44.111 42.059 -0.066 0.000 1.278 204 L HN 0.878 nan 8.230 nan 0.000 0.431 205 E N 1.651 121.962 120.200 0.185 0.000 2.393 205 E HA 0.410 4.759 4.350 -0.002 0.000 0.273 205 E C -0.835 175.932 176.600 0.279 0.000 0.918 205 E CA -1.158 55.380 56.400 0.230 0.000 0.773 205 E CB 2.007 31.771 29.700 0.107 0.000 1.275 205 E HN 0.469 nan 8.360 nan 0.000 0.451 206 R N 1.496 122.086 120.500 0.149 0.000 2.523 206 R HA -0.101 4.238 4.340 -0.002 0.000 0.281 206 R C -0.695 175.535 176.300 -0.117 0.000 0.969 206 R CA 0.283 56.284 56.100 -0.165 0.000 1.093 206 R CB 0.167 30.411 30.300 -0.094 0.000 0.917 206 R HN 0.587 nan 8.270 nan 0.000 0.408 207 N N 5.697 124.272 118.700 -0.209 0.000 2.485 207 N HA 0.234 4.973 4.740 -0.002 0.000 0.243 207 N C -2.148 173.336 175.510 -0.044 0.000 0.987 207 N CA -2.410 50.588 53.050 -0.086 0.000 0.940 207 N CB 1.675 40.111 38.487 -0.086 0.000 1.122 207 N HN 0.358 nan 8.380 nan 0.000 0.509 208 P HA -0.073 nan 4.420 nan 0.000 0.226 208 P C 0.525 177.840 177.300 0.026 0.000 1.153 208 P CA 0.981 64.081 63.100 0.001 0.000 0.777 208 P CB 0.361 32.064 31.700 0.005 0.000 0.794 209 Q N -1.767 118.065 119.800 0.054 0.000 2.451 209 Q HA -0.037 4.302 4.340 -0.002 0.000 0.206 209 Q C 0.394 176.455 176.000 0.103 0.000 0.947 209 Q CA 0.080 55.931 55.803 0.080 0.000 0.937 209 Q CB -0.657 28.145 28.738 0.107 0.000 1.025 209 Q HN 0.344 nan 8.270 nan 0.000 0.511 210 Y N 2.527 122.780 120.300 -0.078 0.000 2.526 210 Y HA -0.133 4.415 4.550 -0.002 0.000 0.330 210 Y C 1.275 177.080 175.900 -0.157 0.000 1.156 210 Y CA -0.923 57.090 58.100 -0.145 0.000 1.419 210 Y CB 0.324 38.624 38.460 -0.266 0.000 1.250 210 Y HN 0.242 nan 8.280 nan 0.000 0.540 211 W N 4.148 125.117 121.300 -0.553 0.000 2.389 211 W HA -0.172 4.488 4.660 -0.002 0.000 0.267 211 W C -0.205 175.997 176.519 -0.528 0.000 1.219 211 W CA 1.275 58.348 57.345 -0.453 0.000 1.189 211 W CB -0.191 29.079 29.460 -0.317 0.000 1.129 211 W HN 0.559 nan 8.180 nan 0.000 0.581 212 D N 0.288 119.574 120.400 -1.856 0.000 2.593 212 D HA 0.003 4.642 4.640 -0.002 0.000 0.241 212 D C 1.392 177.366 176.300 -0.544 0.000 1.257 212 D CA -0.090 53.125 54.000 -1.309 0.000 0.828 212 D CB -0.511 39.095 40.800 -1.990 0.000 1.049 212 D HN -0.099 nan 8.370 nan 0.000 0.490 213 N N 0.509 118.994 118.700 -0.358 0.000 2.137 213 N HA -0.199 4.540 4.740 -0.002 0.000 0.190 213 N C 1.639 177.091 175.510 -0.097 0.000 1.017 213 N CA 1.694 54.675 53.050 -0.115 0.000 0.859 213 N CB 0.005 38.448 38.487 -0.074 0.000 1.002 213 N HN 0.194 nan 8.380 nan 0.000 0.428 214 A N -0.405 122.352 122.820 -0.105 0.000 2.121 214 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 214 A C 1.922 179.472 177.584 -0.056 0.000 1.154 214 A CA 1.136 53.136 52.037 -0.062 0.000 0.679 214 A CB -0.193 18.780 19.000 -0.044 0.000 0.795 214 A HN 0.336 nan 8.150 nan 0.000 0.458 215 K N -0.551 119.801 120.400 -0.079 0.000 2.374 215 K HA 0.084 4.403 4.320 -0.002 0.000 0.196 215 K C -0.331 176.261 176.600 -0.015 0.000 1.023 215 K CA 0.069 56.329 56.287 -0.045 0.000 1.103 215 K CB 0.398 32.870 32.500 -0.046 0.000 0.848 215 K HN 0.269 nan 8.250 nan 0.000 0.528 216 T N 0.856 115.394 114.554 -0.026 0.000 2.814 216 T HA 0.066 4.415 4.350 -0.002 0.000 0.297 216 T C 1.233 175.946 174.700 0.022 0.000 0.956 216 T CA -0.269 61.825 62.100 -0.010 0.000 1.123 216 T CB 1.680 70.479 68.868 -0.114 0.000 0.902 216 T HN -0.190 nan 8.240 nan 0.000 0.528 217 V N 3.713 123.678 119.914 0.085 0.000 2.521 217 V HA 0.202 4.321 4.120 -0.002 0.000 0.239 217 V C 1.092 177.263 176.094 0.128 0.000 1.053 217 V CA 0.399 62.761 62.300 0.103 0.000 1.073 217 V CB -0.105 31.802 31.823 0.141 0.000 0.746 217 V HN 0.760 nan 8.190 nan 0.000 0.476 218 I N 2.583 123.265 120.570 0.187 0.000 2.587 218 I HA 0.021 4.190 4.170 -0.002 0.000 0.284 218 I C 1.172 177.439 176.117 0.249 0.000 1.134 218 I CA 0.210 61.628 61.300 0.197 0.000 1.410 218 I CB 0.369 38.469 38.000 0.167 0.000 1.392 218 I HN 0.265 nan 8.210 nan 0.000 0.545 219 N N 5.021 123.819 118.700 0.162 0.000 2.415 219 N HA -0.017 4.722 4.740 -0.002 0.000 0.176 219 N C 0.232 175.855 175.510 0.189 0.000 1.042 219 N CA 0.627 53.769 53.050 0.153 0.000 0.902 219 N CB 0.355 38.888 38.487 0.077 0.000 0.986 219 N HN 0.640 nan 8.380 nan 0.000 0.447 220 Q N 0.435 120.311 119.800 0.127 0.000 2.320 220 Q HA 0.407 4.746 4.340 -0.002 0.000 0.272 220 Q C -2.107 173.856 176.000 -0.062 0.000 1.023 220 Q CA -0.388 55.446 55.803 0.051 0.000 0.855 220 Q CB 2.944 31.698 28.738 0.028 0.000 1.367 220 Q HN -0.099 nan 8.270 nan 0.000 0.406 221 V N 2.500 122.317 119.914 -0.163 0.000 2.709 221 V HA 0.675 4.794 4.120 -0.002 0.000 0.308 221 V C -1.339 174.620 176.094 -0.226 0.000 1.062 221 V CA -0.038 62.095 62.300 -0.279 0.000 0.901 221 V CB 2.398 33.938 31.823 -0.471 0.000 1.003 221 V HN 0.839 nan 8.190 nan 0.000 0.425 222 T N 6.758 121.162 114.554 -0.250 0.000 2.779 222 T HA 0.587 4.936 4.350 -0.002 0.000 0.280 222 T C -1.401 173.140 174.700 -0.266 0.000 0.987 222 T CA 0.019 62.024 62.100 -0.158 0.000 0.966 222 T CB 0.899 69.715 68.868 -0.088 0.000 0.933 222 T HN 0.545 nan 8.240 nan 0.000 0.442 223 Y N 2.821 123.065 120.300 -0.094 0.000 2.328 223 Y HA 0.549 5.098 4.550 -0.002 0.000 0.337 223 Y C -0.002 175.859 175.900 -0.066 0.000 0.966 223 Y CA -0.995 57.050 58.100 -0.092 0.000 1.136 223 Y CB 0.944 39.325 38.460 -0.133 0.000 1.170 223 Y HN 0.432 nan 8.280 nan 0.000 0.470 224 L N 6.165 127.444 121.223 0.093 0.000 2.344 224 L HA 0.535 4.874 4.340 -0.002 0.000 0.272 224 L C -2.022 174.862 176.870 0.023 0.000 1.035 224 L CA -2.014 52.854 54.840 0.047 0.000 0.807 224 L CB 1.780 43.851 42.059 0.019 0.000 1.237 224 L HN 0.416 nan 8.230 nan 0.000 0.442 225 P HA 0.187 nan 4.420 nan 0.000 0.250 225 P C -0.571 176.685 177.300 -0.073 0.000 1.808 225 P CA -0.210 62.863 63.100 -0.045 0.000 1.117 225 P CB 0.027 31.732 31.700 0.008 0.000 1.602 226 I N 1.073 121.598 120.570 -0.075 0.000 2.363 226 I HA 0.049 4.218 4.170 -0.002 0.000 0.292 226 I C 1.576 177.615 176.117 -0.130 0.000 1.075 226 I CA 0.099 61.356 61.300 -0.073 0.000 1.333 226 I CB -0.039 37.940 38.000 -0.036 0.000 1.415 226 I HN 0.025 nan 8.210 nan 0.000 0.502 227 S N 2.742 118.370 115.700 -0.121 0.000 2.496 227 S HA -0.028 4.441 4.470 -0.002 0.000 0.224 227 S C 1.032 175.574 174.600 -0.097 0.000 0.996 227 S CA -0.108 58.007 58.200 -0.141 0.000 0.927 227 S CB -0.011 63.132 63.200 -0.094 0.000 0.774 227 S HN 0.627 nan 8.310 nan 0.000 0.524 228 S N 1.471 117.134 115.700 -0.061 0.000 2.400 228 S HA 0.250 4.719 4.470 -0.002 0.000 0.295 228 S C 0.600 175.176 174.600 -0.042 0.000 1.113 228 S CA -0.605 57.571 58.200 -0.041 0.000 1.064 228 S CB 0.591 63.779 63.200 -0.020 0.000 0.990 228 S HN 0.228 nan 8.310 nan 0.000 0.502 229 E N 3.425 123.596 120.200 -0.049 0.000 2.204 229 E HA -0.079 4.270 4.350 -0.002 0.000 0.195 229 E C 1.768 178.355 176.600 -0.022 0.000 0.990 229 E CA 0.876 57.256 56.400 -0.033 0.000 0.821 229 E CB -0.099 29.576 29.700 -0.041 0.000 0.750 229 E HN 0.551 nan 8.360 nan 0.000 0.477 230 V N 0.242 120.144 119.914 -0.021 0.000 2.379 230 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 230 V C 2.079 178.171 176.094 -0.003 0.000 1.044 230 V CA 2.006 64.299 62.300 -0.011 0.000 1.036 230 V CB -0.452 31.365 31.823 -0.011 0.000 0.664 230 V HN 0.328 nan 8.190 nan 0.000 0.453 231 T N -0.545 114.007 114.554 -0.004 0.000 2.746 231 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 231 T C 1.779 176.486 174.700 0.013 0.000 1.039 231 T CA 1.705 63.807 62.100 0.003 0.000 1.142 231 T CB -0.363 68.504 68.868 -0.001 0.000 0.866 231 T HN 0.505 nan 8.240 nan 0.000 0.444 232 D N 0.973 121.378 120.400 0.007 0.000 2.103 232 D HA -0.110 4.529 4.640 -0.002 0.000 0.190 232 D C 2.171 178.496 176.300 0.042 0.000 0.997 232 D CA 1.075 55.087 54.000 0.020 0.000 0.833 232 D CB -0.510 40.296 40.800 0.010 0.000 0.961 232 D HN 0.189 nan 8.370 nan 0.000 0.447 233 V N 1.200 121.121 119.914 0.011 0.000 2.332 233 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 233 V C 2.321 178.456 176.094 0.069 0.000 1.055 233 V CA 1.756 64.061 62.300 0.009 0.000 1.038 233 V CB -0.641 31.162 31.823 -0.033 0.000 0.651 233 V HN 0.221 nan 8.190 nan 0.000 0.450 234 N N 0.484 119.211 118.700 0.046 0.000 2.039 234 N HA -0.144 4.595 4.740 -0.002 0.000 0.193 234 N C 1.958 177.503 175.510 0.060 0.000 1.044 234 N CA 1.504 54.581 53.050 0.045 0.000 0.847 234 N CB -0.440 38.062 38.487 0.024 0.000 1.030 234 N HN 0.424 nan 8.380 nan 0.000 0.422 235 R N -0.304 120.229 120.500 0.055 0.000 2.139 235 R HA -0.177 4.162 4.340 -0.002 0.000 0.243 235 R C 2.030 178.372 176.300 0.069 0.000 1.145 235 R CA 1.004 57.133 56.100 0.048 0.000 0.976 235 R CB -0.470 29.853 30.300 0.038 0.000 0.866 235 R HN 0.420 nan 8.270 nan 0.000 0.449 236 Y N 1.221 121.502 120.300 -0.032 0.000 2.220 236 Y HA -0.222 4.327 4.550 -0.001 0.000 0.291 236 Y C 2.751 178.629 175.900 -0.037 0.000 1.129 236 Y CA 2.124 60.196 58.100 -0.047 0.000 1.161 236 Y CB -0.335 38.080 38.460 -0.074 0.000 0.997 236 Y HN -0.028 nan 8.280 nan 0.000 0.522 237 R N 0.150 120.731 120.500 0.136 0.000 2.081 237 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 237 R C 2.353 178.648 176.300 -0.009 0.000 1.131 237 R CA 1.802 57.942 56.100 0.066 0.000 0.960 237 R CB -1.686 nan 30.300 nan 0.000 0.856 237 R HN 0.486 nan 8.270 nan 0.000 0.436 238 S N -1.159 114.540 115.700 -0.001 0.000 2.359 238 S HA 0.159 4.628 4.470 -0.002 0.000 0.224 238 S C 1.626 176.208 174.600 -0.029 0.000 1.035 238 S CA 1.669 59.864 58.200 -0.009 0.000 1.018 238 S CB -0.090 63.109 63.200 -0.002 0.000 0.876 238 S HN 1.496 nan 8.310 nan 0.000 0.448 239 G N 0.728 109.490 108.800 -0.064 0.000 2.155 239 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.135 239 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.135 239 G C 0.314 175.191 174.900 -0.039 0.000 1.023 239 G CA 0.351 45.408 45.100 -0.071 0.000 0.688 239 G HN 0.509 nan 8.290 nan 0.000 0.499 240 E N -0.443 119.733 120.200 -0.040 0.000 2.415 240 E HA 0.302 4.651 4.350 -0.002 0.000 0.197 240 E C 0.699 177.287 176.600 -0.019 0.000 1.007 240 E CA 0.012 56.402 56.400 -0.018 0.000 0.890 240 E CB 0.172 29.868 29.700 -0.007 0.000 0.891 240 E HN 0.550 nan 8.360 nan 0.000 0.496 241 I N 1.471 122.020 120.570 -0.036 0.000 2.466 241 I HA 0.177 4.346 4.170 -0.002 0.000 0.289 241 I C 0.001 176.074 176.117 -0.073 0.000 1.026 241 I CA -0.723 60.574 61.300 -0.006 0.000 1.078 241 I CB 1.879 39.929 38.000 0.085 0.000 1.249 241 I HN -0.065 nan 8.210 nan 0.000 0.429 242 D N 5.624 125.999 120.400 -0.041 0.000 2.201 242 D HA 0.124 4.763 4.640 -0.002 0.000 0.209 242 D C 0.328 176.625 176.300 -0.005 0.000 0.961 242 D CA 1.393 55.337 54.000 -0.093 0.000 0.861 242 D CB 0.511 41.278 40.800 -0.054 0.000 0.997 242 D HN 0.464 nan 8.370 nan 0.000 0.486 243 M N 0.754 120.348 119.600 -0.011 0.000 2.165 243 M HA 0.320 4.799 4.480 -0.002 0.000 0.283 243 M C -0.229 176.029 176.300 -0.070 0.000 0.978 243 M CA -0.760 54.481 55.300 -0.099 0.000 0.948 243 M CB 1.818 34.262 32.600 -0.260 0.000 1.599 243 M HN -0.292 nan 8.290 nan 0.000 0.450 244 T N -0.759 113.726 114.554 -0.114 0.000 2.754 244 T HA 0.324 4.673 4.350 -0.002 0.000 0.286 244 T C -0.164 174.491 174.700 -0.075 0.000 0.997 244 T CA -0.158 61.892 62.100 -0.083 0.000 0.982 244 T CB 1.044 69.793 68.868 -0.199 0.000 1.027 244 T HN 0.562 nan 8.240 nan 0.000 0.529 245 Y N 1.900 122.134 120.300 -0.111 0.000 2.426 245 Y HA 0.201 4.750 4.550 -0.002 0.000 0.344 245 Y C 1.294 177.137 175.900 -0.094 0.000 1.256 245 Y CA -0.434 57.610 58.100 -0.093 0.000 1.451 245 Y CB 0.527 38.938 38.460 -0.082 0.000 1.342 245 Y HN 0.811 nan 8.280 nan 0.000 0.600 246 N N 2.527 120.819 118.700 -0.680 0.000 2.758 246 N HA 0.086 4.825 4.740 -0.002 0.000 0.293 246 N C -1.612 173.860 175.510 -0.063 0.000 1.273 246 N CA -0.133 52.719 53.050 -0.331 0.000 1.022 246 N CB -0.655 37.606 38.487 -0.377 0.000 1.334 246 N HN 0.374 nan 8.380 nan 0.000 0.519 247 N N 0.923 119.670 118.700 0.078 0.000 2.491 247 N HA 0.274 5.012 4.740 -0.002 0.000 0.274 247 N C -0.809 174.728 175.510 0.044 0.000 1.023 247 N CA -0.277 52.857 53.050 0.139 0.000 0.902 247 N CB 1.297 39.909 38.487 0.209 0.000 1.267 247 N HN 0.173 nan 8.380 nan 0.000 0.503 248 M N 2.956 122.556 119.600 -0.000 0.000 2.209 248 M HA 0.392 4.871 4.480 -0.002 0.000 0.355 248 M C -2.202 174.076 176.300 -0.036 0.000 1.171 248 M CA -2.068 53.236 55.300 0.007 0.000 1.069 248 M CB 1.264 33.925 32.600 0.101 0.000 1.622 248 M HN 0.160 nan 8.290 nan 0.000 0.459 249 P HA 0.173 nan 4.420 nan 0.000 0.276 249 P C 0.670 177.964 177.300 -0.011 0.000 1.235 249 P CA -0.035 63.050 63.100 -0.026 0.000 0.772 249 P CB 1.011 32.703 31.700 -0.014 0.000 0.871 250 I N 2.151 122.687 120.570 -0.057 0.000 2.361 250 I HA -0.286 3.883 4.170 -0.002 0.000 0.251 250 I C 2.067 178.179 176.117 -0.008 0.000 1.133 250 I CA 1.625 62.885 61.300 -0.066 0.000 1.413 250 I CB -0.250 37.692 38.000 -0.096 0.000 1.073 250 I HN 0.378 nan 8.210 nan 0.000 0.424 251 E N 0.883 121.078 120.200 -0.008 0.000 2.023 251 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 251 E C 2.060 178.673 176.600 0.022 0.000 1.003 251 E CA 1.440 57.841 56.400 0.002 0.000 0.809 251 E CB -0.225 29.471 29.700 -0.006 0.000 0.755 251 E HN 0.448 nan 8.360 nan 0.000 0.449 252 L N -0.366 120.876 121.223 0.031 0.000 2.446 252 L HA 0.117 4.456 4.340 -0.002 0.000 0.219 252 L C 2.071 178.972 176.870 0.051 0.000 1.116 252 L CA -0.111 54.745 54.840 0.026 0.000 0.844 252 L CB -0.288 41.774 42.059 0.006 0.000 0.970 252 L HN 0.059 nan 8.230 nan 0.000 0.457 253 F N 2.567 122.476 119.950 -0.070 0.000 2.063 253 F HA -0.394 4.132 4.527 -0.002 0.000 0.298 253 F C 2.834 178.594 175.800 -0.067 0.000 1.109 253 F CA 2.735 60.688 58.000 -0.078 0.000 1.212 253 F CB -0.689 38.259 39.000 -0.088 0.000 0.973 253 F HN 0.169 nan 8.300 nan 0.000 0.480 254 Q N 0.381 120.260 119.800 0.131 0.000 2.112 254 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 254 Q C 2.336 178.281 176.000 -0.092 0.000 0.987 254 Q CA 3.238 59.048 55.803 0.011 0.000 0.858 254 Q CB -1.667 nan 28.738 nan 0.000 0.905 254 Q HN 0.668 nan 8.270 nan 0.000 0.420 255 K N 0.820 121.181 120.400 -0.065 0.000 2.001 255 K HA -0.046 4.273 4.320 -0.002 0.000 0.214 255 K C 2.370 178.898 176.600 -0.119 0.000 1.050 255 K CA 1.636 57.880 56.287 -0.071 0.000 0.934 255 K CB -1.232 nan 32.500 nan 0.000 0.718 255 K HN 0.627 nan 8.250 nan 0.000 0.443 256 L N 0.246 121.367 121.223 -0.170 0.000 1.971 256 L HA -0.252 4.087 4.340 -0.002 0.000 0.215 256 L C 2.925 179.632 176.870 -0.272 0.000 1.072 256 L CA 2.032 56.738 54.840 -0.222 0.000 0.758 256 L CB -0.441 41.447 42.059 -0.286 0.000 0.889 256 L HN 0.408 nan 8.230 nan 0.000 0.433 257 K N 0.384 120.540 120.400 -0.408 0.000 2.286 257 K HA -0.234 4.085 4.320 -0.002 0.000 0.203 257 K C 2.037 178.520 176.600 -0.195 0.000 1.045 257 K CA 1.782 57.855 56.287 -0.357 0.000 0.935 257 K CB 0.025 32.259 32.500 -0.443 0.000 0.737 257 K HN 0.358 nan 8.250 nan 0.000 0.460 258 K N -0.056 120.253 120.400 -0.151 0.000 2.244 258 K HA 0.013 4.332 4.320 -0.002 0.000 0.200 258 K C 1.358 177.911 176.600 -0.078 0.000 1.052 258 K CA 0.804 57.034 56.287 -0.095 0.000 0.980 258 K CB 0.182 32.639 32.500 -0.071 0.000 0.838 258 K HN 0.031 nan 8.250 nan 0.000 0.481 259 E N 0.274 120.427 120.200 -0.079 0.000 2.140 259 E HA 0.075 4.424 4.350 -0.002 0.000 0.191 259 E C 0.902 177.469 176.600 -0.055 0.000 0.973 259 E CA 1.221 57.587 56.400 -0.057 0.000 0.829 259 E CB 0.306 29.979 29.700 -0.045 0.000 0.781 259 E HN 0.404 nan 8.360 nan 0.000 0.466 260 I N 1.318 121.843 120.570 -0.074 0.000 2.979 260 I HA 0.211 4.380 4.170 -0.002 0.000 0.337 260 I C -1.984 174.074 176.117 -0.098 0.000 1.453 260 I CA -1.319 59.941 61.300 -0.065 0.000 0.891 260 I CB -0.004 nan 38.000 nan 0.000 1.887 260 I HN -0.110 nan 8.210 nan 0.000 0.546 261 P HA -0.143 nan 4.420 nan 0.000 0.226 261 P C 0.785 178.028 177.300 -0.095 0.000 1.146 261 P CA 1.481 64.511 63.100 -0.116 0.000 0.773 261 P CB 0.019 31.662 31.700 -0.095 0.000 0.772 262 N N -0.065 118.588 118.700 -0.078 0.000 2.373 262 N HA -0.002 4.737 4.740 -0.002 0.000 0.181 262 N C 1.173 176.632 175.510 -0.083 0.000 1.082 262 N CA 0.452 53.462 53.050 -0.067 0.000 0.885 262 N CB 0.144 38.600 38.487 -0.052 0.000 0.977 262 N HN 0.407 nan 8.380 nan 0.000 0.462 263 E N 0.635 120.776 120.200 -0.099 0.000 2.472 263 E HA 0.098 4.447 4.350 -0.002 0.000 0.196 263 E C -0.093 176.409 176.600 -0.164 0.000 1.033 263 E CA 0.057 56.389 56.400 -0.113 0.000 0.886 263 E CB 0.785 30.459 29.700 -0.044 0.000 0.944 263 E HN -0.006 nan 8.360 nan 0.000 0.492 264 V N 3.763 123.581 119.914 -0.160 0.000 2.339 264 V HA 0.159 4.278 4.120 -0.002 0.000 0.261 264 V C 0.047 176.085 176.094 -0.093 0.000 1.058 264 V CA -0.484 61.710 62.300 -0.176 0.000 0.897 264 V CB 0.159 31.824 31.823 -0.263 0.000 1.052 264 V HN 0.111 nan 8.190 nan 0.000 0.480 265 R N 3.914 124.376 120.500 -0.063 0.000 2.265 265 R HA 0.640 4.979 4.340 -0.002 0.000 0.319 265 R C -0.907 175.418 176.300 0.041 0.000 1.006 265 R CA -0.604 55.508 56.100 0.019 0.000 0.880 265 R CB 1.726 32.096 30.300 0.117 0.000 1.077 265 R HN 0.424 nan 8.270 nan 0.000 0.454 266 V N 4.085 124.029 119.914 0.049 0.000 2.445 266 V HA 0.285 4.404 4.120 -0.002 0.000 0.283 266 V C -0.572 175.539 176.094 0.027 0.000 1.014 266 V CA -0.751 61.586 62.300 0.061 0.000 0.852 266 V CB 1.751 33.638 31.823 0.108 0.000 1.021 266 V HN 0.662 nan 8.190 nan 0.000 0.435 267 D N 4.894 125.302 120.400 0.013 0.000 2.490 267 D HA 0.470 5.109 4.640 -0.002 0.000 0.232 267 D C -2.870 173.438 176.300 0.014 0.000 1.053 267 D CA -1.579 52.413 54.000 -0.014 0.000 0.914 267 D CB 2.968 43.735 40.800 -0.056 0.000 1.431 267 D HN 0.186 nan 8.370 nan 0.000 0.483 268 P HA 0.031 nan 4.420 nan 0.000 0.268 268 P C -0.975 176.420 177.300 0.159 0.000 1.204 268 P CA 0.204 63.296 63.100 -0.014 0.000 0.768 268 P CB 0.170 31.772 31.700 -0.163 0.000 0.842 269 Y N 3.399 123.762 120.300 0.105 0.000 2.406 269 Y HA 0.374 4.923 4.550 -0.002 0.000 0.340 269 Y C -0.664 175.395 175.900 0.265 0.000 0.975 269 Y CA -1.718 56.473 58.100 0.152 0.000 1.056 269 Y CB 1.523 40.069 38.460 0.144 0.000 1.210 269 Y HN 0.108 nan 8.280 nan 0.000 0.448 270 L N 6.010 127.390 121.223 0.260 0.000 2.583 270 L HA 0.348 4.687 4.340 -0.002 0.000 0.239 270 L C -1.039 175.814 176.870 -0.029 0.000 1.347 270 L CA 0.162 55.068 54.840 0.110 0.000 1.246 270 L CB -1.238 40.895 42.059 0.124 0.000 1.496 270 L HN 0.641 nan 8.230 nan 0.000 0.413 271 c N -0.844 117.685 118.600 -0.119 0.000 2.898 271 c HA 0.775 5.344 4.570 -0.002 0.000 0.304 271 c C 0.199 174.430 174.090 0.235 0.000 1.237 271 c CA -0.804 55.418 56.329 -0.178 0.000 1.529 271 c CB 2.145 44.007 42.510 -1.081 0.000 2.021 271 c HN 0.495 nan 8.230 nan 0.000 0.474 272 T N 1.120 115.911 114.554 0.396 0.000 2.841 272 T HA 0.409 4.758 4.350 -0.002 0.000 0.285 272 T C -1.268 173.804 174.700 0.621 0.000 0.991 272 T CA -0.168 62.249 62.100 0.529 0.000 0.966 272 T CB 0.794 69.912 68.868 0.417 0.000 0.962 272 T HN 0.549 nan 8.240 nan 0.000 0.438 273 Y N 4.598 125.002 120.300 0.172 0.000 2.313 273 Y HA 0.556 5.105 4.550 -0.002 0.000 0.332 273 Y C -0.627 175.196 175.900 -0.128 0.000 1.071 273 Y CA -0.483 57.492 58.100 -0.208 0.000 1.169 273 Y CB 0.476 38.161 38.460 -1.292 0.000 1.192 273 Y HN 0.729 nan 8.280 nan 0.000 0.487 274 Y N 2.402 122.521 120.300 -0.301 0.000 2.670 274 Y HA 0.602 5.151 4.550 -0.002 0.000 0.334 274 Y C -2.436 173.220 175.900 -0.407 0.000 1.185 274 Y CA -2.198 55.792 58.100 -0.184 0.000 1.053 274 Y CB 0.791 39.242 38.460 -0.015 0.000 1.298 274 Y HN 0.420 nan 8.280 nan 0.000 0.459 275 Y N 1.317 121.699 120.300 0.136 0.000 2.342 275 Y HA 0.354 4.903 4.550 -0.002 0.000 0.338 275 Y C 0.060 176.046 175.900 0.143 0.000 0.965 275 Y CA -0.777 57.372 58.100 0.082 0.000 1.159 275 Y CB 1.616 40.222 38.460 0.243 0.000 1.157 275 Y HN 0.702 nan 8.280 nan 0.000 0.486 276 E N 4.179 124.462 120.200 0.138 0.000 2.283 276 E HA 0.460 4.809 4.350 -0.002 0.000 0.278 276 E C -1.156 175.555 176.600 0.184 0.000 1.027 276 E CA -0.407 56.105 56.400 0.186 0.000 0.843 276 E CB 0.746 30.476 29.700 0.049 0.000 1.062 276 E HN 0.611 nan 8.360 nan 0.000 0.401 277 I N 3.816 124.428 120.570 0.070 0.000 2.412 277 I HA 0.141 4.310 4.170 -0.002 0.000 0.296 277 I C 0.186 176.212 176.117 -0.152 0.000 0.987 277 I CA -0.938 60.279 61.300 -0.138 0.000 1.180 277 I CB 1.358 39.231 38.000 -0.212 0.000 1.340 277 I HN 0.475 nan 8.210 nan 0.000 0.455 278 N N 5.689 124.103 118.700 -0.477 0.000 2.402 278 N HA 0.052 4.791 4.740 -0.002 0.000 0.259 278 N C 0.625 175.990 175.510 -0.240 0.000 1.167 278 N CA 0.451 53.166 53.050 -0.560 0.000 0.949 278 N CB 0.106 37.853 38.487 -1.233 0.000 1.212 278 N HN 0.549 nan 8.380 nan 0.000 0.493 279 N N 1.811 120.469 118.700 -0.070 0.000 2.272 279 N HA -0.146 4.593 4.740 -0.002 0.000 0.185 279 N C 0.264 175.771 175.510 -0.005 0.000 1.014 279 N CA 0.849 53.905 53.050 0.010 0.000 0.870 279 N CB 0.302 38.846 38.487 0.094 0.000 0.975 279 N HN 0.585 nan 8.380 nan 0.000 0.433 280 Q N 0.741 120.514 119.800 -0.046 0.000 2.360 280 Q HA 0.080 4.419 4.340 -0.002 0.000 0.202 280 Q C 0.095 176.051 176.000 -0.074 0.000 0.915 280 Q CA 0.446 56.214 55.803 -0.058 0.000 0.943 280 Q CB 0.300 28.997 28.738 -0.068 0.000 1.064 280 Q HN 0.463 nan 8.270 nan 0.000 0.511 281 K N -1.048 119.311 120.400 -0.069 0.000 2.324 281 K HA 0.706 5.025 4.320 -0.002 0.000 0.253 281 K C -0.753 175.849 176.600 0.003 0.000 0.932 281 K CA -0.700 55.561 56.287 -0.044 0.000 0.799 281 K CB 1.854 34.307 32.500 -0.078 0.000 1.154 281 K HN -0.137 nan 8.250 nan 0.000 0.425 282 A N 3.788 126.579 122.820 -0.049 0.000 2.462 282 A HA 0.228 4.547 4.320 -0.002 0.000 0.243 282 A C -1.565 175.886 177.584 -0.223 0.000 1.076 282 A CA -1.129 50.842 52.037 -0.109 0.000 0.773 282 A CB -0.296 18.661 19.000 -0.071 0.000 1.010 282 A HN 0.813 nan 8.150 nan 0.000 0.493 283 P HA 0.135 nan 4.420 nan 0.000 0.257 283 P C 0.203 177.241 177.300 -0.436 0.000 1.325 283 P CA 0.210 63.093 63.100 -0.362 0.000 0.850 283 P CB -0.039 31.472 31.700 -0.316 0.000 1.324 284 F N 1.724 121.577 119.950 -0.161 0.000 2.604 284 F HA -0.017 4.509 4.527 -0.002 0.000 0.298 284 F C 1.899 177.620 175.800 -0.131 0.000 1.131 284 F CA 0.808 58.693 58.000 -0.192 0.000 1.457 284 F CB -1.355 37.492 39.000 -0.256 0.000 1.095 284 F HN 0.152 nan 8.300 nan 0.000 0.574 285 N N -0.833 117.875 118.700 0.013 0.000 2.571 285 N HA -0.114 4.625 4.740 -0.002 0.000 0.189 285 N C 0.019 175.521 175.510 -0.014 0.000 1.154 285 N CA 0.073 53.121 53.050 -0.003 0.000 0.907 285 N CB -0.117 38.358 38.487 -0.020 0.000 0.977 285 N HN 0.060 nan 8.380 nan 0.000 0.449 286 D N 0.812 121.195 120.400 -0.028 0.000 2.233 286 D HA 0.032 4.671 4.640 -0.002 0.000 0.240 286 D C 0.711 177.001 176.300 -0.017 0.000 1.074 286 D CA -0.580 53.404 54.000 -0.025 0.000 0.838 286 D CB 2.361 43.140 40.800 -0.035 0.000 1.124 286 D HN -0.129 nan 8.370 nan 0.000 0.475 287 V N 5.138 125.047 119.914 -0.008 0.000 2.720 287 V HA -0.192 3.927 4.120 -0.002 0.000 0.256 287 V C 1.945 178.028 176.094 -0.020 0.000 1.082 287 V CA 1.718 64.013 62.300 -0.008 0.000 1.101 287 V CB -0.209 31.616 31.823 0.004 0.000 0.693 287 V HN 0.451 nan 8.190 nan 0.000 0.479 288 R N -0.742 119.749 120.500 -0.015 0.000 2.090 288 R HA -0.023 4.316 4.340 -0.002 0.000 0.228 288 R C 2.076 178.359 176.300 -0.028 0.000 1.110 288 R CA 1.463 57.555 56.100 -0.013 0.000 0.973 288 R CB -0.656 29.644 30.300 -0.001 0.000 0.869 288 R HN 0.458 nan 8.270 nan 0.000 0.440 289 V N 1.021 120.913 119.914 -0.036 0.000 2.358 289 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 289 V C 2.248 178.276 176.094 -0.109 0.000 1.047 289 V CA 1.647 63.895 62.300 -0.085 0.000 1.035 289 V CB -0.476 31.258 31.823 -0.149 0.000 0.658 289 V HN 0.250 nan 8.190 nan 0.000 0.452 290 R N 0.162 120.622 120.500 -0.066 0.000 2.080 290 R HA -0.152 4.187 4.340 -0.002 0.000 0.236 290 R C 2.437 178.673 176.300 -0.107 0.000 1.137 290 R CA 2.077 58.134 56.100 -0.072 0.000 0.943 290 R CB -0.982 29.294 30.300 -0.041 0.000 0.846 290 R HN 0.512 nan 8.270 nan 0.000 0.431 291 T N 1.098 115.591 114.554 -0.102 0.000 2.759 291 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 291 T C 1.953 176.576 174.700 -0.129 0.000 1.042 291 T CA 1.426 63.442 62.100 -0.140 0.000 1.140 291 T CB -0.250 68.558 68.868 -0.101 0.000 0.864 291 T HN 0.392 nan 8.240 nan 0.000 0.455 292 A N 1.320 124.086 122.820 -0.090 0.000 1.877 292 A HA 0.027 4.346 4.320 -0.002 0.000 0.216 292 A C 2.321 179.852 177.584 -0.088 0.000 1.186 292 A CA 1.155 53.154 52.037 -0.065 0.000 0.620 292 A CB -0.846 18.120 19.000 -0.058 0.000 0.822 292 A HN 0.473 nan 8.150 nan 0.000 0.443 293 L N -0.543 120.564 121.223 -0.195 0.000 2.046 293 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 293 L C 2.642 179.597 176.870 0.142 0.000 1.077 293 L CA 1.955 56.619 54.840 -0.292 0.000 0.747 293 L CB -0.452 41.270 42.059 -0.560 0.000 0.896 293 L HN 0.508 nan 8.230 nan 0.000 0.432 294 K N 0.320 120.723 120.400 0.005 0.000 2.032 294 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 294 K C 2.133 178.684 176.600 -0.082 0.000 1.048 294 K CA 1.473 57.736 56.287 -0.040 0.000 0.927 294 K CB -0.017 32.321 32.500 -0.270 0.000 0.712 294 K HN 0.065 nan 8.250 nan 0.000 0.441 295 L N 0.845 121.989 121.223 -0.131 0.000 2.044 295 L HA -0.023 4.316 4.340 -0.002 0.000 0.205 295 L C 2.432 179.405 176.870 0.172 0.000 1.075 295 L CA 1.911 56.738 54.840 -0.021 0.000 0.747 295 L CB -0.819 41.233 42.059 -0.013 0.000 0.903 295 L HN 0.262 nan 8.230 nan 0.000 0.435 296 A N -0.975 121.978 122.820 0.221 0.000 2.121 296 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 296 A C 1.200 179.008 177.584 0.373 0.000 1.154 296 A CA 0.180 52.403 52.037 0.309 0.000 0.679 296 A CB -0.761 18.421 19.000 0.302 0.000 0.795 296 A HN 0.230 nan 8.150 nan 0.000 0.458 297 L N 0.663 122.133 121.223 0.412 0.000 2.455 297 L HA 0.188 4.527 4.340 -0.002 0.000 0.272 297 L C -0.340 176.609 176.870 0.132 0.000 1.174 297 L CA 0.011 54.939 54.840 0.148 0.000 0.869 297 L CB 0.476 42.630 42.059 0.158 0.000 1.130 297 L HN 0.147 nan 8.230 nan 0.000 0.474 298 D N 4.268 124.698 120.400 0.050 0.000 2.456 298 D HA 0.187 4.826 4.640 -0.002 0.000 0.219 298 D C 1.049 177.383 176.300 0.057 0.000 1.126 298 D CA -0.169 53.871 54.000 0.066 0.000 0.890 298 D CB 0.657 41.482 40.800 0.042 0.000 1.025 298 D HN 0.569 nan 8.370 nan 0.000 0.511 299 R N 1.912 122.478 120.500 0.110 0.000 2.096 299 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 299 R C 1.564 177.905 176.300 0.068 0.000 1.127 299 R CA 0.897 57.071 56.100 0.125 0.000 0.968 299 R CB 0.086 30.521 30.300 0.224 0.000 0.861 299 R HN 0.473 nan 8.270 nan 0.000 0.440 300 D N 0.878 121.302 120.400 0.041 0.000 2.103 300 D HA -0.191 4.448 4.640 -0.002 0.000 0.190 300 D C 1.840 178.138 176.300 -0.003 0.000 0.997 300 D CA 1.498 55.505 54.000 0.012 0.000 0.833 300 D CB 0.008 40.809 40.800 0.000 0.000 0.961 300 D HN 0.169 nan 8.370 nan 0.000 0.447 301 I N 0.977 121.544 120.570 -0.004 0.000 2.179 301 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 301 I C 2.497 178.592 176.117 -0.036 0.000 1.088 301 I CA 0.496 61.784 61.300 -0.020 0.000 1.357 301 I CB -0.103 37.885 38.000 -0.020 0.000 1.051 301 I HN 0.080 nan 8.210 nan 0.000 0.409 302 I N 0.182 120.735 120.570 -0.028 0.000 2.142 302 I HA -0.219 3.950 4.170 -0.002 0.000 0.240 302 I C 2.622 178.691 176.117 -0.082 0.000 1.078 302 I CA 1.556 62.830 61.300 -0.042 0.000 1.343 302 I CB -0.952 37.044 38.000 -0.008 0.000 1.046 302 I HN 0.072 nan 8.210 nan 0.000 0.405 303 V N 1.741 121.617 119.914 -0.064 0.000 2.229 303 V HA -0.237 3.882 4.120 -0.002 0.000 0.243 303 V C 2.198 178.209 176.094 -0.138 0.000 1.042 303 V CA 1.940 64.160 62.300 -0.134 0.000 1.000 303 V CB -0.756 31.034 31.823 -0.055 0.000 0.637 303 V HN 0.441 nan 8.190 nan 0.000 0.446 304 N N -0.078 118.577 118.700 -0.076 0.000 2.300 304 N HA -0.061 4.678 4.740 -0.002 0.000 0.179 304 N C 1.734 177.206 175.510 -0.063 0.000 1.016 304 N CA 1.014 54.026 53.050 -0.064 0.000 0.876 304 N CB 0.055 38.523 38.487 -0.032 0.000 0.979 304 N HN 0.523 nan 8.380 nan 0.000 0.432 305 K N 0.072 120.436 120.400 -0.059 0.000 2.240 305 K HA 0.183 4.502 4.320 -0.002 0.000 0.202 305 K C 2.091 178.652 176.600 -0.066 0.000 1.053 305 K CA 0.122 56.378 56.287 -0.052 0.000 0.973 305 K CB 0.119 32.597 32.500 -0.036 0.000 0.924 305 K HN -0.166 nan 8.250 nan 0.000 0.477 306 V N 2.047 121.914 119.914 -0.078 0.000 2.221 306 V HA -0.210 3.909 4.120 -0.002 0.000 0.242 306 V C 2.277 178.298 176.094 -0.122 0.000 1.041 306 V CA 1.734 63.982 62.300 -0.087 0.000 0.995 306 V CB -0.315 31.459 31.823 -0.083 0.000 0.635 306 V HN 0.226 nan 8.190 nan 0.000 0.448 307 K N -0.119 120.177 120.400 -0.172 0.000 1.974 307 K HA -0.115 4.204 4.320 -0.002 0.000 0.211 307 K C 1.060 177.505 176.600 -0.259 0.000 1.039 307 K CA 1.432 57.566 56.287 -0.255 0.000 0.947 307 K CB -0.070 32.201 32.500 -0.381 0.000 0.735 307 K HN 0.446 nan 8.250 nan 0.000 0.441 308 N N 0.057 118.601 118.700 -0.261 0.000 2.816 308 N HA -0.154 4.585 4.740 -0.002 0.000 0.247 308 N C -0.723 174.615 175.510 -0.286 0.000 1.100 308 N CA 0.770 53.697 53.050 -0.205 0.000 0.687 308 N CB -1.212 37.209 38.487 -0.110 0.000 1.003 308 N HN 0.479 nan 8.380 nan 0.000 0.554 309 Q N -0.924 118.613 119.800 -0.439 0.000 2.217 309 Q HA 0.361 4.700 4.340 -0.002 0.000 0.217 309 Q C 1.319 177.116 176.000 -0.338 0.000 0.844 309 Q CA 0.404 55.817 55.803 -0.649 0.000 0.957 309 Q CB 0.539 28.713 28.738 -0.940 0.000 1.127 309 Q HN 0.536 nan 8.270 nan 0.000 0.503 310 G N 0.998 109.666 108.800 -0.221 0.000 2.163 310 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.213 310 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.213 310 G C -0.276 174.558 174.900 -0.110 0.000 0.991 310 G CA -0.236 44.795 45.100 -0.114 0.000 0.653 310 G HN 0.307 nan 8.290 nan 0.000 0.518 311 D N 0.187 120.458 120.400 -0.215 0.000 2.361 311 D HA 0.401 5.040 4.640 -0.002 0.000 0.239 311 D C 0.732 177.016 176.300 -0.027 0.000 1.200 311 D CA 0.271 54.171 54.000 -0.167 0.000 0.915 311 D CB 1.176 41.628 40.800 -0.582 0.000 1.170 311 D HN 0.240 nan 8.370 nan 0.000 0.444 312 L N 1.225 122.525 121.223 0.128 0.000 2.325 312 L HA 0.321 4.660 4.340 -0.002 0.000 0.278 312 L C -2.392 174.537 176.870 0.098 0.000 1.023 312 L CA -2.067 52.879 54.840 0.177 0.000 0.811 312 L CB 1.736 44.011 42.059 0.360 0.000 1.249 312 L HN 0.021 nan 8.230 nan 0.000 0.431 313 P HA 0.124 nan 4.420 nan 0.000 0.271 313 P C -0.977 176.287 177.300 -0.059 0.000 1.220 313 P CA -0.133 63.056 63.100 0.147 0.000 0.768 313 P CB 0.897 32.778 31.700 0.301 0.000 0.848 314 A N 3.340 125.975 122.820 -0.309 0.000 2.312 314 A HA 0.515 4.834 4.320 -0.002 0.000 0.326 314 A C -0.262 177.136 177.584 -0.310 0.000 1.172 314 A CA -0.344 51.206 52.037 -0.812 0.000 0.821 314 A CB 0.166 18.654 19.000 -0.853 0.000 1.166 314 A HN 0.721 nan 8.150 nan 0.000 0.493 315 Y N 0.177 120.196 120.300 -0.468 0.000 2.499 315 Y HA 0.432 4.981 4.550 -0.002 0.000 0.253 315 Y C 0.369 176.202 175.900 -0.113 0.000 1.105 315 Y CA -0.102 57.706 58.100 -0.488 0.000 1.240 315 Y CB -0.378 37.275 38.460 -1.346 0.000 1.289 315 Y HN 0.585 nan 8.280 nan 0.000 0.534 316 S N -1.573 114.044 115.700 -0.139 0.000 2.661 316 S HA 0.326 4.795 4.470 -0.002 0.000 0.285 316 S C -0.189 174.435 174.600 0.040 0.000 1.138 316 S CA -0.607 57.579 58.200 -0.024 0.000 0.855 316 S CB 1.458 64.574 63.200 -0.139 0.000 1.136 316 S HN 0.114 nan 8.310 nan 0.000 0.484 317 Y N 2.264 122.470 120.300 -0.157 0.000 2.138 317 Y HA 0.219 4.768 4.550 -0.002 0.000 0.286 317 Y C 1.160 176.867 175.900 -0.322 0.000 1.115 317 Y CA 1.151 59.131 58.100 -0.200 0.000 1.105 317 Y CB -1.006 37.327 38.460 -0.212 0.000 1.004 317 Y HN 0.712 nan 8.280 nan 0.000 0.494 318 T N 5.139 119.434 114.554 -0.433 0.000 2.853 318 T HA 0.144 4.493 4.350 -0.002 0.000 0.298 318 T C -2.586 171.546 174.700 -0.946 0.000 0.978 318 T CA -0.956 60.553 62.100 -0.985 0.000 1.152 318 T CB 0.724 69.232 68.868 -0.600 0.000 0.914 318 T HN 0.089 nan 8.240 nan 0.000 0.539 319 P HA 0.127 nan 4.420 nan 0.000 0.268 319 P C -1.760 174.791 177.300 -1.248 0.000 1.204 319 P CA -1.509 60.686 63.100 -1.508 0.000 0.768 319 P CB 0.198 30.976 31.700 -1.537 0.000 0.842 320 P HA -0.143 nan 4.420 nan 0.000 0.225 320 P C 0.612 177.678 177.300 -0.389 0.000 1.148 320 P CA 1.457 64.202 63.100 -0.592 0.000 0.779 320 P CB -0.442 31.032 31.700 -0.377 0.000 0.780 321 Y N -2.242 117.856 120.300 -0.338 0.000 2.461 321 Y HA 0.373 4.922 4.550 -0.002 0.000 0.277 321 Y C 0.490 176.286 175.900 -0.173 0.000 1.182 321 Y CA -0.847 57.135 58.100 -0.197 0.000 1.276 321 Y CB -1.662 36.711 38.460 -0.144 0.000 1.087 321 Y HN -0.319 nan 8.280 nan 0.000 0.519 322 T N 1.589 115.920 114.554 -0.371 0.000 2.926 322 T HA -0.040 4.309 4.350 -0.002 0.000 0.307 322 T C -0.429 174.197 174.700 -0.124 0.000 1.059 322 T CA -0.241 61.710 62.100 -0.249 0.000 1.122 322 T CB 0.341 68.980 68.868 -0.382 0.000 0.972 322 T HN 0.221 nan 8.240 nan 0.000 0.545 323 D N 1.120 121.484 120.400 -0.060 0.000 2.451 323 D HA 0.368 5.006 4.640 -0.002 0.000 0.254 323 D C 1.260 177.540 176.300 -0.034 0.000 1.204 323 D CA 1.685 55.679 54.000 -0.010 0.000 0.896 323 D CB -0.076 40.740 40.800 0.028 0.000 1.136 323 D HN 0.826 nan 8.370 nan 0.000 0.499 324 G N 2.284 111.085 108.800 0.002 0.000 2.157 324 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.248 324 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.248 324 G C 0.302 175.225 174.900 0.038 0.000 0.979 324 G CA 0.025 45.148 45.100 0.038 0.000 0.650 324 G HN 0.815 nan 8.290 nan 0.000 0.529 325 A N -0.199 122.597 122.820 -0.041 0.000 2.274 325 A HA 0.788 5.106 4.320 -0.002 0.000 0.309 325 A C 0.081 177.650 177.584 -0.024 0.000 1.226 325 A CA -0.189 51.813 52.037 -0.058 0.000 0.853 325 A CB 0.725 19.611 19.000 -0.190 0.000 1.146 325 A HN 0.249 nan 8.150 nan 0.000 0.518 326 K N 2.795 123.203 120.400 0.012 0.000 2.540 326 K HA 0.489 4.808 4.320 -0.002 0.000 0.218 326 K C -0.923 175.687 176.600 0.016 0.000 1.017 326 K CA 0.214 56.509 56.287 0.013 0.000 1.029 326 K CB 0.838 33.351 32.500 0.021 0.000 1.348 326 K HN 0.675 nan 8.250 nan 0.000 0.508 327 L N 1.170 122.401 121.223 0.013 0.000 2.375 327 L HA 0.574 4.913 4.340 -0.002 0.000 0.268 327 L C -0.010 176.887 176.870 0.044 0.000 1.058 327 L CA -1.427 53.439 54.840 0.044 0.000 0.803 327 L CB 1.367 43.465 42.059 0.065 0.000 1.212 327 L HN 0.170 nan 8.230 nan 0.000 0.451 328 V N 0.905 120.835 119.914 0.027 0.000 2.398 328 V HA 0.311 4.430 4.120 -0.002 0.000 0.286 328 V C 0.018 176.026 176.094 -0.144 0.000 1.026 328 V CA -0.454 61.819 62.300 -0.045 0.000 0.868 328 V CB 1.417 33.219 31.823 -0.035 0.000 0.982 328 V HN 0.760 nan 8.190 nan 0.000 0.443 329 E N 7.756 127.750 120.200 -0.343 0.000 2.324 329 E HA 0.276 4.625 4.350 -0.002 0.000 0.271 329 E C -2.312 174.015 176.600 -0.454 0.000 1.028 329 E CA -1.411 54.560 56.400 -0.714 0.000 0.890 329 E CB 0.955 30.225 29.700 -0.717 0.000 1.004 329 E HN 0.672 nan 8.360 nan 0.000 0.431 330 P HA 0.031 nan 4.420 nan 0.000 0.275 330 P C 0.521 177.479 177.300 -0.571 0.000 1.228 330 P CA -0.181 62.643 63.100 -0.460 0.000 0.786 330 P CB 0.877 32.266 31.700 -0.519 0.000 0.927 331 E N 1.880 121.862 120.200 -0.363 0.000 2.085 331 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 331 E C 1.864 177.943 176.600 -0.868 0.000 0.994 331 E CA 1.485 57.666 56.400 -0.366 0.000 0.801 331 E CB -0.348 29.311 29.700 -0.069 0.000 0.743 331 E HN 0.701 nan 8.360 nan 0.000 0.453 332 W N -0.111 120.567 121.300 -1.036 0.000 2.331 332 W HA -0.200 4.459 4.660 -0.002 0.000 0.291 332 W C 1.808 177.888 176.519 -0.730 0.000 1.214 332 W CA 0.357 56.745 57.345 -1.595 0.000 1.228 332 W CB -1.349 27.578 29.460 -0.887 0.000 1.135 332 W HN -0.049 nan 8.180 nan 0.000 0.537 333 F N 2.603 121.871 119.950 -1.136 0.000 2.293 333 F HA -0.033 4.493 4.527 -0.002 0.000 0.300 333 F C 2.221 177.784 175.800 -0.395 0.000 1.086 333 F CA 1.772 59.268 58.000 -0.839 0.000 1.375 333 F CB -0.234 38.075 39.000 -1.152 0.000 1.045 333 F HN -0.255 nan 8.300 nan 0.000 0.516 334 K N -0.846 119.356 120.400 -0.329 0.000 2.459 334 K HA -0.058 4.261 4.320 -0.002 0.000 0.193 334 K C 0.146 176.776 176.600 0.051 0.000 1.030 334 K CA -0.030 56.170 56.287 -0.145 0.000 1.026 334 K CB -0.030 32.421 32.500 -0.081 0.000 0.809 334 K HN 0.095 nan 8.250 nan 0.000 0.504 335 W N 0.868 122.146 121.300 -0.037 0.000 1.966 335 W HA 0.217 4.875 4.660 -0.002 0.000 0.367 335 W C 1.064 177.568 176.519 -0.025 0.000 1.451 335 W CA -1.580 55.767 57.345 0.003 0.000 1.538 335 W CB -0.364 29.140 29.460 0.074 0.000 1.251 335 W HN -0.215 nan 8.180 nan 0.000 0.671 336 S N 0.174 116.040 115.700 0.277 0.000 2.601 336 S HA 0.015 4.484 4.470 -0.002 0.000 0.271 336 S C 0.945 175.648 174.600 0.171 0.000 1.305 336 S CA -0.235 58.050 58.200 0.141 0.000 1.022 336 S CB 1.185 64.433 63.200 0.080 0.000 0.940 336 S HN 0.362 nan 8.310 nan 0.000 0.525 337 Q N 1.794 121.662 119.800 0.114 0.000 2.124 337 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 337 Q C 2.284 178.365 176.000 0.134 0.000 0.977 337 Q CA 2.300 58.183 55.803 0.133 0.000 0.850 337 Q CB -0.341 28.452 28.738 0.091 0.000 0.901 337 Q HN 0.894 nan 8.270 nan 0.000 0.429 338 Q N -0.346 119.509 119.800 0.091 0.000 2.167 338 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 338 Q C 1.911 177.949 176.000 0.063 0.000 0.970 338 Q CA 1.479 57.323 55.803 0.068 0.000 0.855 338 Q CB -0.411 28.351 28.738 0.039 0.000 0.911 338 Q HN 0.330 nan 8.270 nan 0.000 0.438 339 K N 1.176 121.613 120.400 0.062 0.000 2.026 339 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 339 K C 2.299 178.958 176.600 0.098 0.000 1.048 339 K CA 1.089 57.363 56.287 -0.021 0.000 0.929 339 K CB -0.002 32.396 32.500 -0.170 0.000 0.713 339 K HN 0.158 nan 8.250 nan 0.000 0.439 340 R N 0.389 121.098 120.500 0.348 0.000 2.083 340 R HA -0.112 4.227 4.340 -0.002 0.000 0.237 340 R C 2.133 178.588 176.300 0.257 0.000 1.137 340 R CA 1.757 58.138 56.100 0.467 0.000 0.951 340 R CB -0.388 30.185 30.300 0.455 0.000 0.851 340 R HN 0.315 nan 8.270 nan 0.000 0.434 341 N N 0.845 119.654 118.700 0.182 0.000 2.104 341 N HA -0.176 4.563 4.740 -0.002 0.000 0.190 341 N C 1.529 177.098 175.510 0.099 0.000 1.024 341 N CA 1.367 54.498 53.050 0.135 0.000 0.853 341 N CB -0.240 38.313 38.487 0.109 0.000 1.008 341 N HN 0.386 nan 8.380 nan 0.000 0.424 342 E N 0.500 120.741 120.200 0.070 0.000 2.110 342 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 342 E C 1.601 178.222 176.600 0.036 0.000 0.988 342 E CA 0.683 57.102 56.400 0.033 0.000 0.804 342 E CB 0.053 29.748 29.700 -0.008 0.000 0.745 342 E HN 0.275 nan 8.360 nan 0.000 0.458 343 E N 0.541 120.776 120.200 0.058 0.000 2.051 343 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 343 E C 2.037 178.692 176.600 0.093 0.000 0.991 343 E CA 1.112 57.563 56.400 0.087 0.000 0.799 343 E CB -0.289 29.537 29.700 0.210 0.000 0.748 343 E HN 0.244 nan 8.360 nan 0.000 0.449 344 A N 1.555 124.438 122.820 0.106 0.000 1.858 344 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 344 A C 2.463 180.081 177.584 0.056 0.000 1.190 344 A CA 3.232 55.315 52.037 0.076 0.000 0.617 344 A CB -0.918 18.139 19.000 0.095 0.000 0.827 344 A HN 0.316 nan 8.150 nan 0.000 0.443 345 K N 0.417 120.852 120.400 0.059 0.000 2.044 345 K HA -0.205 4.114 4.320 -0.002 0.000 0.210 345 K C 2.150 178.775 176.600 0.041 0.000 1.049 345 K CA 2.254 58.571 56.287 0.050 0.000 0.927 345 K CB -0.830 nan 32.500 nan 0.000 0.713 345 K HN 0.609 nan 8.250 nan 0.000 0.443 346 K N 0.119 120.541 120.400 0.035 0.000 2.032 346 K HA -0.063 4.256 4.320 -0.002 0.000 0.209 346 K C 2.317 178.932 176.600 0.025 0.000 1.048 346 K CA 1.630 57.932 56.287 0.025 0.000 0.927 346 K CB -0.335 32.178 32.500 0.021 0.000 0.712 346 K HN 0.411 nan 8.250 nan 0.000 0.441 347 L N 0.980 122.222 121.223 0.032 0.000 2.083 347 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 347 L C 2.590 179.478 176.870 0.030 0.000 1.083 347 L CA 0.763 55.618 54.840 0.026 0.000 0.752 347 L CB -0.307 41.766 42.059 0.024 0.000 0.899 347 L HN 0.288 nan 8.230 nan 0.000 0.433 348 L N -0.538 120.714 121.223 0.047 0.000 2.072 348 L HA -0.159 4.180 4.340 -0.002 0.000 0.205 348 L C 2.809 179.731 176.870 0.087 0.000 1.079 348 L CA 1.269 56.171 54.840 0.103 0.000 0.752 348 L CB -0.438 41.682 42.059 0.100 0.000 0.906 348 L HN 0.254 nan 8.230 nan 0.000 0.436 349 A N -0.063 122.782 122.820 0.042 0.000 1.883 349 A HA -0.252 4.066 4.320 -0.002 0.000 0.217 349 A C 2.003 179.561 177.584 -0.045 0.000 1.186 349 A CA 1.766 53.803 52.037 0.001 0.000 0.624 349 A CB -0.503 18.499 19.000 0.004 0.000 0.822 349 A HN 0.506 nan 8.150 nan 0.000 0.444 350 E N -0.354 119.830 120.200 -0.026 0.000 2.118 350 E HA -0.148 4.201 4.350 -0.002 0.000 0.195 350 E C 2.155 178.710 176.600 -0.076 0.000 0.992 350 E CA 0.992 57.367 56.400 -0.042 0.000 0.804 350 E CB -0.284 29.404 29.700 -0.021 0.000 0.741 350 E HN 0.635 nan 8.360 nan 0.000 0.458 351 A N 0.105 122.885 122.820 -0.066 0.000 2.119 351 A HA 0.123 4.442 4.320 -0.002 0.000 0.217 351 A C 1.843 179.209 177.584 -0.363 0.000 1.153 351 A CA 1.224 53.197 52.037 -0.108 0.000 0.692 351 A CB -0.107 18.925 19.000 0.053 0.000 0.799 351 A HN 0.384 nan 8.150 nan 0.000 0.458 352 G N -2.927 105.636 108.800 -0.395 0.000 2.175 352 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.182 352 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.182 352 G C -0.183 174.272 174.900 -0.741 0.000 1.003 352 G CA -0.123 44.621 45.100 -0.593 0.000 0.666 352 G HN 0.360 nan 8.290 nan 0.000 0.506 353 F N 1.872 121.794 119.950 -0.047 0.000 2.482 353 F HA 0.752 5.278 4.527 -0.002 0.000 0.331 353 F C 0.662 176.447 175.800 -0.025 0.000 1.115 353 F CA -0.119 57.858 58.000 -0.038 0.000 0.955 353 F CB 2.252 41.223 39.000 -0.048 0.000 1.136 353 F HN 0.226 nan 8.300 nan 0.000 0.452 354 T N -1.594 113.047 114.554 0.145 0.000 2.838 354 T HA 0.650 4.999 4.350 -0.002 0.000 0.292 354 T C 0.788 175.538 174.700 0.083 0.000 1.113 354 T CA -0.425 61.725 62.100 0.084 0.000 1.008 354 T CB 1.603 70.493 68.868 0.036 0.000 1.259 354 T HN 0.574 nan 8.240 nan 0.000 0.520 355 A N 0.851 123.707 122.820 0.060 0.000 2.024 355 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 355 A C 1.983 179.594 177.584 0.044 0.000 1.164 355 A CA 2.004 54.072 52.037 0.051 0.000 0.643 355 A CB -1.090 17.934 19.000 0.041 0.000 0.806 355 A HN 0.964 nan 8.150 nan 0.000 0.451 356 D N 0.036 120.459 120.400 0.039 0.000 2.149 356 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 356 D C 0.317 176.640 176.300 0.038 0.000 0.972 356 D CA 0.999 55.017 54.000 0.030 0.000 0.835 356 D CB -0.210 40.601 40.800 0.019 0.000 0.966 356 D HN 0.461 nan 8.370 nan 0.000 0.476 357 K N 1.746 122.179 120.400 0.055 0.000 2.753 357 K HA 0.361 4.680 4.320 -0.002 0.000 0.185 357 K C -2.699 173.996 176.600 0.157 0.000 1.071 357 K CA -1.564 54.768 56.287 0.075 0.000 0.999 357 K CB 2.322 34.847 32.500 0.042 0.000 1.244 357 K HN 0.155 nan 8.250 nan 0.000 0.594 358 P HA 0.194 nan 4.420 nan 0.000 0.278 358 P C -0.556 176.802 177.300 0.098 0.000 1.258 358 P CA -0.839 62.340 63.100 0.132 0.000 0.811 358 P CB 1.092 32.825 31.700 0.055 0.000 1.063 359 L N 1.261 122.432 121.223 -0.087 0.000 2.305 359 L HA 0.413 4.752 4.340 -0.002 0.000 0.281 359 L C -0.375 176.436 176.870 -0.098 0.000 1.085 359 L CA 0.585 55.207 54.840 -0.364 0.000 0.813 359 L CB 0.561 42.151 42.059 -0.782 0.000 1.157 359 L HN 0.318 nan 8.230 nan 0.000 0.436 360 T N 6.261 120.784 114.554 -0.052 0.000 2.807 360 T HA 0.740 5.089 4.350 -0.002 0.000 0.279 360 T C -0.860 173.905 174.700 0.109 0.000 0.993 360 T CA -0.142 61.933 62.100 -0.041 0.000 0.970 360 T CB 0.821 69.666 68.868 -0.037 0.000 0.950 360 T HN 0.489 nan 8.240 nan 0.000 0.441 361 F N -0.657 119.303 119.950 0.016 0.000 2.741 361 F HA 0.717 5.242 4.527 -0.002 0.000 0.313 361 F C -1.694 174.157 175.800 0.085 0.000 1.153 361 F CA -1.561 56.492 58.000 0.089 0.000 0.931 361 F CB 0.633 39.785 39.000 0.254 0.000 1.335 361 F HN 0.279 nan 8.300 nan 0.000 0.460 362 D N 1.634 122.192 120.400 0.263 0.000 2.198 362 D HA 0.493 5.132 4.640 -0.002 0.000 0.245 362 D C -1.238 175.242 176.300 0.300 0.000 1.079 362 D CA -0.147 53.964 54.000 0.184 0.000 0.854 362 D CB 1.938 42.840 40.800 0.170 0.000 1.148 362 D HN 0.669 nan 8.370 nan 0.000 0.456 363 L N 3.615 124.975 121.223 0.228 0.000 2.295 363 L HA 0.419 4.757 4.340 -0.002 0.000 0.281 363 L C -1.600 175.448 176.870 0.297 0.000 1.018 363 L CA -0.844 54.180 54.840 0.307 0.000 0.841 363 L CB 0.941 43.174 42.059 0.290 0.000 1.218 363 L HN 0.319 nan 8.230 nan 0.000 0.424 364 L N 6.494 127.886 121.223 0.282 0.000 2.305 364 L HA 0.557 4.896 4.340 -0.002 0.000 0.281 364 L C -0.999 176.074 176.870 0.339 0.000 1.085 364 L CA 0.079 55.050 54.840 0.220 0.000 0.813 364 L CB 0.762 42.902 42.059 0.135 0.000 1.157 364 L HN 0.637 nan 8.230 nan 0.000 0.436 365 Y N 2.906 123.340 120.300 0.224 0.000 2.553 365 Y HA 0.579 5.127 4.550 -0.002 0.000 0.347 365 Y C -0.719 175.166 175.900 -0.025 0.000 1.019 365 Y CA -1.574 56.606 58.100 0.134 0.000 1.032 365 Y CB 0.742 39.284 38.460 0.137 0.000 1.284 365 Y HN 0.719 nan 8.280 nan 0.000 0.466 366 N N 1.053 119.552 118.700 -0.335 0.000 2.514 366 N HA 0.095 4.834 4.740 -0.002 0.000 0.277 366 N C -0.649 174.883 175.510 0.037 0.000 1.126 366 N CA -0.311 52.477 53.050 -0.437 0.000 0.978 366 N CB 1.160 39.098 38.487 -0.916 0.000 1.106 366 N HN 0.799 nan 8.380 nan 0.000 0.461 367 T N 1.150 115.700 114.554 -0.007 0.000 2.800 367 T HA 0.125 4.474 4.350 -0.002 0.000 0.283 367 T C 0.416 175.195 174.700 0.132 0.000 0.999 367 T CA 0.350 62.512 62.100 0.103 0.000 1.176 367 T CB -0.317 68.576 68.868 0.041 0.000 0.973 367 T HN 0.742 nan 8.240 nan 0.000 0.519 368 S N 1.741 117.556 115.700 0.192 0.000 2.675 368 S HA 0.183 4.652 4.470 -0.002 0.000 0.297 368 S C -0.037 174.563 174.600 -0.000 0.000 1.035 368 S CA -0.850 57.363 58.200 0.022 0.000 0.852 368 S CB 1.092 64.234 63.200 -0.095 0.000 1.051 368 S HN 0.508 nan 8.310 nan 0.000 0.451 369 D N 2.235 122.598 120.400 -0.061 0.000 2.123 369 D HA -0.036 4.603 4.640 -0.002 0.000 0.200 369 D C 1.917 178.150 176.300 -0.112 0.000 0.976 369 D CA 1.270 55.233 54.000 -0.062 0.000 0.831 369 D CB -0.211 40.559 40.800 -0.049 0.000 0.974 369 D HN 0.415 nan 8.370 nan 0.000 0.469 370 L N 1.214 122.328 121.223 -0.180 0.000 1.994 370 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 370 L C 2.175 178.962 176.870 -0.138 0.000 1.071 370 L CA 1.857 56.579 54.840 -0.198 0.000 0.745 370 L CB -0.749 41.161 42.059 -0.249 0.000 0.892 370 L HN 0.013 nan 8.230 nan 0.000 0.431 371 H N 0.011 119.078 119.070 -0.006 0.000 2.387 371 H HA -0.161 4.394 4.556 -0.002 0.000 0.299 371 H C 2.178 177.289 175.328 -0.362 0.000 1.090 371 H CA 1.675 57.705 56.048 -0.031 0.000 1.332 371 H CB -0.322 29.489 29.762 0.081 0.000 1.386 371 H HN 0.468 nan 8.280 nan 0.000 0.516 372 K N 1.270 121.447 120.400 -0.372 0.000 2.031 372 K HA -0.154 4.165 4.320 -0.002 0.000 0.205 372 K C 2.633 179.066 176.600 -0.278 0.000 1.049 372 K CA 1.549 57.481 56.287 -0.591 0.000 0.939 372 K CB 0.052 32.383 32.500 -0.281 0.000 0.717 372 K HN 0.221 nan 8.250 nan 0.000 0.438 373 K N 1.524 121.833 120.400 -0.152 0.000 2.034 373 K HA -0.176 4.143 4.320 -0.002 0.000 0.214 373 K C 2.163 178.713 176.600 -0.084 0.000 1.051 373 K CA 2.076 58.305 56.287 -0.097 0.000 0.931 373 K CB -1.346 nan 32.500 nan 0.000 0.715 373 K HN 0.258 nan 8.250 nan 0.000 0.446 374 L N -0.221 120.969 121.223 -0.054 0.000 2.017 374 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 374 L C 3.156 180.033 176.870 0.012 0.000 1.073 374 L CA 1.244 56.087 54.840 0.004 0.000 0.745 374 L CB -0.542 41.570 42.059 0.088 0.000 0.894 374 L HN 0.491 nan 8.230 nan 0.000 0.432 375 A N -0.001 122.809 122.820 -0.016 0.000 1.972 375 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 375 A C 2.221 179.759 177.584 -0.077 0.000 1.169 375 A CA 1.361 53.382 52.037 -0.028 0.000 0.635 375 A CB -0.586 18.369 19.000 -0.076 0.000 0.810 375 A HN 0.363 nan 8.150 nan 0.000 0.446 376 I N -0.533 119.986 120.570 -0.085 0.000 2.233 376 I HA -0.225 3.943 4.170 -0.002 0.000 0.243 376 I C 2.994 179.068 176.117 -0.071 0.000 1.093 376 I CA 0.975 62.238 61.300 -0.062 0.000 1.380 376 I CB -0.344 37.624 38.000 -0.054 0.000 1.067 376 I HN 0.343 nan 8.210 nan 0.000 0.413 377 A N 0.418 123.190 122.820 -0.080 0.000 1.883 377 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 377 A C 2.418 179.917 177.584 -0.142 0.000 1.186 377 A CA 1.856 53.840 52.037 -0.089 0.000 0.624 377 A CB -0.995 17.959 19.000 -0.075 0.000 0.822 377 A HN 0.242 nan 8.150 nan 0.000 0.444 378 V N -0.221 119.566 119.914 -0.212 0.000 2.307 378 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 378 V C 3.054 178.911 176.094 -0.396 0.000 1.045 378 V CA 1.924 63.955 62.300 -0.447 0.000 1.024 378 V CB -1.225 30.221 31.823 -0.629 0.000 0.651 378 V HN 0.616 nan 8.190 nan 0.000 0.449 379 A N -1.057 121.648 122.820 -0.192 0.000 1.972 379 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 379 A C 2.514 180.102 177.584 0.008 0.000 1.169 379 A CA 2.183 54.205 52.037 -0.026 0.000 0.635 379 A CB -0.643 18.348 19.000 -0.015 0.000 0.810 379 A HN 0.456 nan 8.150 nan 0.000 0.446 380 S N -0.552 115.126 115.700 -0.037 0.000 2.355 380 S HA -0.081 4.388 4.470 -0.002 0.000 0.222 380 S C 1.839 176.443 174.600 0.007 0.000 1.031 380 S CA 1.334 59.526 58.200 -0.013 0.000 0.993 380 S CB -0.419 62.764 63.200 -0.027 0.000 0.859 380 S HN 0.525 nan 8.310 nan 0.000 0.453 381 I N 0.029 120.577 120.570 -0.037 0.000 2.226 381 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 381 I C 2.050 178.236 176.117 0.114 0.000 1.100 381 I CA 1.028 62.317 61.300 -0.019 0.000 1.374 381 I CB -0.253 37.666 38.000 -0.135 0.000 1.057 381 I HN 0.418 nan 8.210 nan 0.000 0.413 382 W N 1.434 122.741 121.300 0.012 0.000 2.436 382 W HA -0.119 4.540 4.660 -0.002 0.000 0.284 382 W C 2.828 179.360 176.519 0.021 0.000 1.225 382 W CA 1.661 59.024 57.345 0.030 0.000 1.271 382 W CB -1.027 28.462 29.460 0.049 0.000 1.114 382 W HN 0.103 nan 8.180 nan 0.000 0.559 383 K N 0.906 121.432 120.400 0.209 0.000 1.973 383 K HA -0.212 4.106 4.320 -0.002 0.000 0.212 383 K C 2.159 178.816 176.600 0.096 0.000 1.047 383 K CA 3.129 59.483 56.287 0.110 0.000 0.937 383 K CB -1.375 nan 32.500 nan 0.000 0.721 383 K HN 0.134 nan 8.250 nan 0.000 0.440 384 K N 1.693 122.144 120.400 0.085 0.000 2.001 384 K HA -0.260 4.059 4.320 -0.002 0.000 0.223 384 K C 2.150 178.801 176.600 0.085 0.000 1.055 384 K CA 2.308 58.636 56.287 0.069 0.000 0.965 384 K CB -1.396 nan 32.500 nan 0.000 0.730 384 K HN 0.640 nan 8.250 nan 0.000 0.449 385 N N -0.575 118.196 118.700 0.118 0.000 2.409 385 N HA 0.053 4.791 4.740 -0.002 0.000 0.179 385 N C 1.217 176.805 175.510 0.130 0.000 1.032 385 N CA 1.095 54.224 53.050 0.132 0.000 0.898 385 N CB 0.366 38.958 38.487 0.174 0.000 0.971 385 N HN 0.331 nan 8.380 nan 0.000 0.441 386 L N -1.955 119.348 121.223 0.133 0.000 3.284 386 L HA 0.365 4.704 4.340 -0.002 0.000 0.294 386 L C 0.917 177.833 176.870 0.076 0.000 1.183 386 L CA 0.508 55.407 54.840 0.098 0.000 1.056 386 L CB 0.200 42.314 42.059 0.092 0.000 1.513 386 L HN 0.168 nan 8.230 nan 0.000 0.601 387 G N 0.605 109.451 108.800 0.077 0.000 2.153 387 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.252 387 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.252 387 G C 0.335 175.261 174.900 0.043 0.000 0.994 387 G CA 0.497 45.631 45.100 0.056 0.000 0.698 387 G HN 0.661 nan 8.290 nan 0.000 0.521 388 V N -2.225 117.718 119.914 0.047 0.000 2.785 388 V HA 0.727 4.846 4.120 -0.002 0.000 0.300 388 V C 0.108 176.179 176.094 -0.038 0.000 1.062 388 V CA -0.972 61.334 62.300 0.011 0.000 1.029 388 V CB 1.500 33.357 31.823 0.058 0.000 1.024 388 V HN 0.289 nan 8.190 nan 0.000 0.477 389 N N 2.285 120.915 118.700 -0.116 0.000 2.476 389 N HA 0.619 5.357 4.740 -0.002 0.000 0.257 389 N C -1.053 174.245 175.510 -0.353 0.000 0.970 389 N CA -0.565 52.394 53.050 -0.150 0.000 0.938 389 N CB 1.932 40.361 38.487 -0.096 0.000 1.144 389 N HN 0.647 nan 8.380 nan 0.000 0.500 390 V N 2.041 121.759 119.914 -0.327 0.000 2.398 390 V HA 0.308 4.426 4.120 -0.002 0.000 0.286 390 V C -0.036 175.932 176.094 -0.209 0.000 1.026 390 V CA -0.905 61.115 62.300 -0.467 0.000 0.868 390 V CB 1.333 32.983 31.823 -0.287 0.000 0.982 390 V HN 0.737 nan 8.190 nan 0.000 0.443 391 N N 5.013 123.610 118.700 -0.172 0.000 2.437 391 N HA 0.403 5.141 4.740 -0.002 0.000 0.259 391 N C -0.896 174.632 175.510 0.031 0.000 0.983 391 N CA -0.605 52.419 53.050 -0.043 0.000 0.937 391 N CB 1.073 39.548 38.487 -0.020 0.000 1.122 391 N HN 0.601 nan 8.380 nan 0.000 0.499 392 L N 3.495 124.761 121.223 0.072 0.000 2.367 392 L HA 0.219 4.558 4.340 -0.002 0.000 0.275 392 L C 0.227 177.176 176.870 0.132 0.000 1.129 392 L CA 0.024 54.963 54.840 0.165 0.000 0.839 392 L CB 0.598 42.792 42.059 0.225 0.000 1.133 392 L HN 0.532 nan 8.230 nan 0.000 0.453 393 E N 2.960 123.224 120.200 0.106 0.000 2.314 393 E HA 0.479 4.828 4.350 -0.002 0.000 0.272 393 E C -1.445 175.001 176.600 -0.257 0.000 0.884 393 E CA -1.050 55.340 56.400 -0.016 0.000 0.753 393 E CB 2.095 31.802 29.700 0.011 0.000 1.213 393 E HN 0.633 nan 8.360 nan 0.000 0.432 394 N N 1.072 119.563 118.700 -0.348 0.000 2.262 394 N HA 0.394 5.132 4.740 -0.002 0.000 0.295 394 N C -1.115 174.259 175.510 -0.226 0.000 1.161 394 N CA -0.645 52.045 53.050 -0.600 0.000 0.767 394 N CB 2.323 40.184 38.487 -1.043 0.000 1.499 394 N HN 0.492 nan 8.380 nan 0.000 0.476 395 Q N -0.268 119.447 119.800 -0.143 0.000 2.495 395 Q HA 0.325 4.664 4.340 -0.002 0.000 0.287 395 Q C -1.256 174.757 176.000 0.022 0.000 1.078 395 Q CA -0.934 54.862 55.803 -0.012 0.000 0.793 395 Q CB 2.281 31.057 28.738 0.063 0.000 1.459 395 Q HN 0.572 nan 8.270 nan 0.000 0.422 396 E N 0.933 121.171 120.200 0.063 0.000 2.366 396 E HA -0.063 4.285 4.350 -0.002 0.000 0.266 396 E C 0.078 176.791 176.600 0.188 0.000 1.051 396 E CA -0.002 56.462 56.400 0.107 0.000 0.884 396 E CB 0.608 30.366 29.700 0.097 0.000 1.006 396 E HN 0.655 nan 8.360 nan 0.000 0.417 397 W N 4.947 126.249 121.300 0.004 0.000 2.280 397 W HA -0.336 4.323 4.660 -0.002 0.000 0.332 397 W C 1.579 178.187 176.519 0.149 0.000 1.300 397 W CA 2.057 59.430 57.345 0.046 0.000 1.274 397 W CB 0.031 29.489 29.460 -0.005 0.000 1.141 397 W HN 0.556 nan 8.180 nan 0.000 0.474 398 K N -0.682 119.737 120.400 0.032 0.000 2.217 398 K HA -0.077 4.242 4.320 -0.002 0.000 0.202 398 K C 1.763 178.321 176.600 -0.069 0.000 1.051 398 K CA 1.779 58.003 56.287 -0.105 0.000 0.952 398 K CB -1.118 31.398 32.500 0.026 0.000 0.736 398 K HN 0.074 nan 8.250 nan 0.000 0.453 399 T N 1.842 116.401 114.554 0.008 0.000 2.737 399 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 399 T C 1.474 176.168 174.700 -0.010 0.000 1.038 399 T CA 1.212 63.317 62.100 0.008 0.000 1.144 399 T CB -0.467 68.420 68.868 0.032 0.000 0.866 399 T HN 0.316 nan 8.240 nan 0.000 0.434 400 F N 2.332 122.188 119.950 -0.155 0.000 2.063 400 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 400 F C 1.862 177.486 175.800 -0.294 0.000 1.109 400 F CA 1.386 59.261 58.000 -0.209 0.000 1.212 400 F CB -0.647 38.253 39.000 -0.166 0.000 0.973 400 F HN 0.051 nan 8.300 nan 0.000 0.480 401 L N 0.128 121.147 121.223 -0.339 0.000 2.042 401 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 401 L C 2.278 179.025 176.870 -0.206 0.000 1.076 401 L CA 1.868 56.458 54.840 -0.416 0.000 0.749 401 L CB -1.038 40.781 42.059 -0.400 0.000 0.893 401 L HN 0.227 nan 8.230 nan 0.000 0.432 402 D N -0.496 119.831 120.400 -0.123 0.000 2.144 402 D HA -0.169 4.470 4.640 -0.002 0.000 0.199 402 D C 2.022 178.299 176.300 -0.037 0.000 0.984 402 D CA 1.578 55.563 54.000 -0.025 0.000 0.834 402 D CB 0.124 40.908 40.800 -0.027 0.000 0.955 402 D HN 0.098 nan 8.370 nan 0.000 0.465 403 T N -0.166 114.316 114.554 -0.119 0.000 2.684 403 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 403 T C 1.990 176.616 174.700 -0.124 0.000 1.036 403 T CA 1.258 63.299 62.100 -0.099 0.000 1.148 403 T CB -0.180 68.606 68.868 -0.137 0.000 0.863 403 T HN 0.190 nan 8.240 nan 0.000 0.436 404 R N 0.156 120.407 120.500 -0.414 0.000 2.096 404 R HA -0.124 4.215 4.340 -0.002 0.000 0.240 404 R C 2.472 178.732 176.300 -0.066 0.000 1.139 404 R CA 1.565 57.342 56.100 -0.538 0.000 0.952 404 R CB -0.484 29.268 30.300 -0.913 0.000 0.854 404 R HN 0.528 nan 8.270 nan 0.000 0.436 405 H N 0.610 119.666 119.070 -0.024 0.000 2.387 405 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 405 H C 2.132 177.574 175.328 0.190 0.000 1.090 405 H CA 1.394 57.483 56.048 0.069 0.000 1.332 405 H CB 0.073 29.822 29.762 -0.022 0.000 1.386 405 H HN 0.388 nan 8.280 nan 0.000 0.516 406 Q N -0.446 119.481 119.800 0.211 0.000 2.167 406 Q HA -0.018 4.321 4.340 -0.002 0.000 0.202 406 Q C 1.195 177.222 176.000 0.045 0.000 0.970 406 Q CA 0.844 56.720 55.803 0.122 0.000 0.855 406 Q CB 0.341 29.119 28.738 0.067 0.000 0.911 406 Q HN 0.646 nan 8.270 nan 0.000 0.438 407 G N 1.329 110.172 108.800 0.071 0.000 2.142 407 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.225 407 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.225 407 G C 0.345 175.159 174.900 -0.143 0.000 1.015 407 G CA 0.469 45.439 45.100 -0.218 0.000 0.716 407 G HN 0.396 nan 8.290 nan 0.000 0.508 408 T N -1.269 113.334 114.554 0.082 0.000 3.285 408 T HA 0.643 4.992 4.350 -0.002 0.000 0.232 408 T C 0.112 174.906 174.700 0.157 0.000 0.973 408 T CA 0.051 62.183 62.100 0.053 0.000 1.023 408 T CB -0.687 68.205 68.868 0.040 0.000 1.158 408 T HN 1.560 nan 8.240 nan 0.000 0.590 409 F N -1.847 118.050 119.950 -0.088 0.000 2.715 409 F HA 0.782 5.308 4.527 -0.002 0.000 0.318 409 F C -0.546 175.207 175.800 -0.078 0.000 1.141 409 F CA -1.451 56.508 58.000 -0.068 0.000 0.950 409 F CB 0.592 39.535 39.000 -0.096 0.000 1.374 409 F HN -0.160 nan 8.300 nan 0.000 0.477 410 D N 0.366 120.745 120.400 -0.036 0.000 2.845 410 D HA 0.286 4.925 4.640 -0.002 0.000 0.272 410 D C -0.395 175.622 176.300 -0.471 0.000 1.275 410 D CA 1.164 54.999 54.000 -0.274 0.000 1.029 410 D CB 0.538 41.382 40.800 0.074 0.000 1.131 410 D HN 0.238 nan 8.370 nan 0.000 0.423 411 V N 0.441 120.342 119.914 -0.022 0.000 2.709 411 V HA 0.757 4.876 4.120 -0.002 0.000 0.308 411 V C -0.782 175.519 176.094 0.345 0.000 1.062 411 V CA -0.889 61.475 62.300 0.107 0.000 0.901 411 V CB 1.816 33.644 31.823 0.008 0.000 1.003 411 V HN 0.320 nan 8.190 nan 0.000 0.425 412 A N 4.072 127.066 122.820 0.290 0.000 2.414 412 A HA 0.799 5.117 4.320 -0.002 0.000 0.306 412 A C -0.356 177.321 177.584 0.155 0.000 1.054 412 A CA -0.783 51.333 52.037 0.132 0.000 0.724 412 A CB 1.680 20.448 19.000 -0.387 0.000 1.267 412 A HN 0.750 nan 8.150 nan 0.000 0.418 413 R N 1.334 121.959 120.500 0.209 0.000 2.623 413 R HA 0.515 4.854 4.340 -0.002 0.000 0.271 413 R C -0.331 175.769 176.300 -0.334 0.000 1.043 413 R CA 1.062 57.038 56.100 -0.207 0.000 1.083 413 R CB 0.455 30.665 30.300 -0.151 0.000 0.974 413 R HN 1.197 nan 8.270 nan 0.000 0.436 414 A N 1.915 124.256 122.820 -0.798 0.000 2.593 414 A HA 0.786 5.105 4.320 -0.002 0.000 0.290 414 A C -0.982 176.068 177.584 -0.890 0.000 1.126 414 A CA -0.179 51.386 52.037 -0.787 0.000 0.695 414 A CB 1.969 20.276 19.000 -1.154 0.000 1.290 414 A HN 0.849 nan 8.150 nan 0.000 0.414 415 G N -0.965 107.592 108.800 -0.406 0.000 2.732 415 G HA2 0.530 4.489 3.960 -0.002 0.000 0.296 415 G HA3 0.530 4.489 3.960 -0.002 0.000 0.296 415 G C -1.801 173.295 174.900 0.327 0.000 1.448 415 G CA -0.217 44.890 45.100 0.011 0.000 0.911 415 G HN 1.171 nan 8.290 nan 0.000 0.528 416 W N 1.903 123.313 121.300 0.184 0.000 2.957 416 W HA 0.543 5.202 4.660 -0.001 0.000 0.336 416 W C -1.380 174.994 176.519 -0.241 0.000 1.087 416 W CA -0.890 56.443 57.345 -0.020 0.000 1.235 416 W CB 1.993 31.447 29.460 -0.011 0.000 1.399 416 W HN 0.637 nan 8.180 nan 0.000 0.480 417 c N 3.874 121.867 118.600 -1.012 0.000 2.411 417 c HA 0.729 5.298 4.570 -0.002 0.000 0.330 417 c C 0.935 174.460 174.090 -0.942 0.000 1.224 417 c CA -0.411 55.460 56.329 -0.763 0.000 1.770 417 c CB 0.706 42.835 42.510 -0.635 0.000 2.297 417 c HN 0.687 nan 8.230 nan 0.000 0.507 418 A N 1.969 124.508 122.820 -0.468 0.000 2.466 418 A HA 0.226 4.545 4.320 -0.002 0.000 0.238 418 A C 0.805 178.239 177.584 -0.250 0.000 1.074 418 A CA 0.301 52.124 52.037 -0.356 0.000 0.774 418 A CB 0.206 19.193 19.000 -0.021 0.000 1.015 418 A HN 0.931 nan 8.150 nan 0.000 0.498 419 D N -1.056 119.260 120.400 -0.140 0.000 2.388 419 D HA 0.168 4.807 4.640 -0.002 0.000 0.208 419 D C -0.367 176.100 176.300 0.278 0.000 1.035 419 D CA 1.283 55.358 54.000 0.125 0.000 0.875 419 D CB 0.215 41.162 40.800 0.245 0.000 0.984 419 D HN 0.661 nan 8.370 nan 0.000 0.508 420 Y N -1.452 118.886 120.300 0.063 0.000 2.571 420 Y HA 0.472 5.021 4.550 -0.002 0.000 0.341 420 Y C -0.721 175.180 175.900 0.002 0.000 1.076 420 Y CA -1.547 56.570 58.100 0.028 0.000 1.029 420 Y CB 0.475 38.943 38.460 0.013 0.000 1.308 420 Y HN -0.406 nan 8.280 nan 0.000 0.461 421 N N 2.822 121.582 118.700 0.100 0.000 2.968 421 N HA 0.192 4.931 4.740 -0.002 0.000 0.271 421 N C -1.157 174.342 175.510 -0.019 0.000 1.174 421 N CA 0.355 53.413 53.050 0.013 0.000 1.096 421 N CB -0.222 38.290 38.487 0.042 0.000 1.403 421 N HN 0.775 nan 8.380 nan 0.000 0.522 422 E N 2.063 122.165 120.200 -0.163 0.000 2.378 422 E HA 0.223 4.572 4.350 -0.002 0.000 0.283 422 E C -2.389 173.953 176.600 -0.430 0.000 0.979 422 E CA -1.498 54.749 56.400 -0.254 0.000 0.795 422 E CB 1.809 31.359 29.700 -0.250 0.000 1.221 422 E HN 0.049 nan 8.360 nan 0.000 0.428 423 P HA -0.180 nan 4.420 nan 0.000 0.217 423 P C 1.175 178.105 177.300 -0.616 0.000 1.148 423 P CA 2.465 65.168 63.100 -0.662 0.000 0.834 423 P CB 0.086 31.212 31.700 -0.957 0.000 0.783 424 T N -4.586 109.573 114.554 -0.659 0.000 2.977 424 T HA -0.118 4.231 4.350 -0.002 0.000 0.271 424 T C 1.961 176.444 174.700 -0.361 0.000 1.105 424 T CA 1.345 63.220 62.100 -0.376 0.000 1.116 424 T CB -1.109 67.689 68.868 -0.117 0.000 0.878 424 T HN -0.000 nan 8.240 nan 0.000 0.509 425 S N -0.118 115.228 115.700 -0.590 0.000 2.382 425 S HA 0.038 4.506 4.470 -0.002 0.000 0.228 425 S C 1.316 175.712 174.600 -0.341 0.000 1.027 425 S CA 0.694 58.479 58.200 -0.692 0.000 0.991 425 S CB -0.489 62.117 63.200 -0.990 0.000 0.823 425 S HN 0.577 nan 8.310 nan 0.000 0.469 426 F N 1.173 120.897 119.950 -0.377 0.000 2.164 426 F HA 0.272 4.798 4.527 -0.002 0.000 0.287 426 F C 2.018 177.618 175.800 -0.334 0.000 1.086 426 F CA 0.627 58.327 58.000 -0.500 0.000 1.249 426 F CB -0.611 37.996 39.000 -0.656 0.000 1.059 426 F HN 0.090 nan 8.300 nan 0.000 0.490 427 L N 0.134 121.343 121.223 -0.023 0.000 2.043 427 L HA -0.284 4.055 4.340 -0.002 0.000 0.212 427 L C 2.008 178.917 176.870 0.066 0.000 1.075 427 L CA 1.207 56.119 54.840 0.121 0.000 0.752 427 L CB -0.878 41.212 42.059 0.052 0.000 0.891 427 L HN 0.190 nan 8.230 nan 0.000 0.432 428 N N -0.231 118.339 118.700 -0.217 0.000 2.348 428 N HA -0.155 4.584 4.740 -0.002 0.000 0.185 428 N C 1.942 177.281 175.510 -0.286 0.000 1.019 428 N CA 1.863 54.671 53.050 -0.404 0.000 0.880 428 N CB -0.470 37.315 38.487 -1.170 0.000 0.965 428 N HN 0.523 nan 8.380 nan 0.000 0.437 429 T N -1.929 112.449 114.554 -0.293 0.000 3.007 429 T HA -0.012 4.337 4.350 -0.002 0.000 0.270 429 T C 1.488 176.083 174.700 -0.175 0.000 1.107 429 T CA 0.714 62.630 62.100 -0.307 0.000 1.118 429 T CB -0.020 68.411 68.868 -0.728 0.000 0.889 429 T HN 0.011 nan 8.240 nan 0.000 0.506 430 M N 0.627 120.195 119.600 -0.053 0.000 2.428 430 M HA 0.408 4.887 4.480 -0.002 0.000 0.239 430 M C 0.382 176.758 176.300 0.127 0.000 1.121 430 M CA -0.129 55.101 55.300 -0.116 0.000 1.019 430 M CB -0.570 31.683 32.600 -0.579 0.000 1.485 430 M HN 0.282 nan 8.290 nan 0.000 0.484 431 L N 1.437 122.806 121.223 0.244 0.000 2.490 431 L HA -0.021 4.318 4.340 -0.002 0.000 0.274 431 L C 1.771 178.706 176.870 0.107 0.000 1.201 431 L CA -0.268 54.715 54.840 0.239 0.000 0.869 431 L CB 0.572 42.735 42.059 0.174 0.000 1.123 431 L HN 0.346 nan 8.230 nan 0.000 0.484 432 S N 0.766 116.512 115.700 0.077 0.000 2.383 432 S HA -0.197 4.272 4.470 -0.002 0.000 0.229 432 S C 1.103 175.703 174.600 0.000 0.000 1.030 432 S CA 1.227 59.425 58.200 -0.003 0.000 1.002 432 S CB -0.250 62.927 63.200 -0.037 0.000 0.829 432 S HN 0.866 nan 8.310 nan 0.000 0.467 433 D N 1.216 121.631 120.400 0.025 0.000 2.342 433 D HA 0.157 4.796 4.640 -0.002 0.000 0.221 433 D C 0.353 176.668 176.300 0.025 0.000 1.101 433 D CA -0.046 53.965 54.000 0.018 0.000 0.837 433 D CB -0.253 40.561 40.800 0.023 0.000 0.938 433 D HN 0.355 nan 8.370 nan 0.000 0.508 434 S N 0.390 116.113 115.700 0.038 0.000 2.531 434 S HA 0.123 4.592 4.470 -0.002 0.000 0.279 434 S C 1.568 176.169 174.600 0.002 0.000 1.305 434 S CA 0.083 58.319 58.200 0.061 0.000 1.058 434 S CB 0.946 64.211 63.200 0.107 0.000 0.899 434 S HN 0.273 nan 8.310 nan 0.000 0.493 435 S N 4.015 119.708 115.700 -0.013 0.000 2.442 435 S HA -0.115 4.354 4.470 -0.002 0.000 0.236 435 S C 0.920 175.522 174.600 0.003 0.000 1.007 435 S CA 1.303 59.483 58.200 -0.034 0.000 0.965 435 S CB -0.678 62.474 63.200 -0.080 0.000 0.773 435 S HN 0.876 nan 8.310 nan 0.000 0.504 436 N N 1.438 120.106 118.700 -0.054 0.000 2.280 436 N HA 0.156 4.895 4.740 -0.002 0.000 0.192 436 N C -0.049 175.333 175.510 -0.213 0.000 1.109 436 N CA -0.090 52.890 53.050 -0.116 0.000 0.855 436 N CB -0.033 38.282 38.487 -0.287 0.000 0.974 436 N HN 0.235 nan 8.380 nan 0.000 0.482 437 N N 1.386 119.981 118.700 -0.175 0.000 2.549 437 N HA -0.001 4.738 4.740 -0.002 0.000 0.267 437 N C 0.476 175.748 175.510 -0.396 0.000 1.182 437 N CA 0.281 53.186 53.050 -0.243 0.000 1.019 437 N CB 0.363 38.750 38.487 -0.166 0.000 1.380 437 N HN 0.244 nan 8.380 nan 0.000 0.505 438 T N -1.055 113.271 114.554 -0.380 0.000 3.086 438 T HA 0.213 4.562 4.350 -0.002 0.000 0.250 438 T C 1.512 176.163 174.700 -0.081 0.000 1.074 438 T CA 0.234 62.088 62.100 -0.410 0.000 0.988 438 T CB 0.269 68.848 68.868 -0.482 0.000 0.988 438 T HN 0.235 nan 8.240 nan 0.000 0.530 439 A N 1.220 123.988 122.820 -0.086 0.000 2.067 439 A HA 0.144 4.463 4.320 -0.002 0.000 0.217 439 A C 0.944 178.622 177.584 0.156 0.000 1.156 439 A CA 0.933 53.012 52.037 0.069 0.000 0.683 439 A CB -0.877 18.076 19.000 -0.079 0.000 0.808 439 A HN 0.738 nan 8.150 nan 0.000 0.455 440 H N -4.014 115.061 119.070 0.010 0.000 2.839 440 H HA -0.219 4.336 4.556 -0.002 0.000 0.298 440 H C -0.282 175.051 175.328 0.009 0.000 1.224 440 H CA 0.968 57.013 56.048 -0.006 0.000 1.144 440 H CB -2.510 27.229 29.762 -0.038 0.000 1.372 440 H HN 0.685 nan 8.280 nan 0.000 0.408 441 Y N 1.723 121.968 120.300 -0.091 0.000 2.313 441 Y HA 0.425 4.974 4.550 -0.002 0.000 0.332 441 Y C -0.251 175.579 175.900 -0.117 0.000 1.071 441 Y CA -0.735 57.287 58.100 -0.130 0.000 1.169 441 Y CB 0.814 39.136 38.460 -0.231 0.000 1.192 441 Y HN 0.081 nan 8.280 nan 0.000 0.487 442 K N 5.309 125.323 120.400 -0.643 0.000 2.656 442 K HA 0.306 4.625 4.320 -0.002 0.000 0.241 442 K C -1.328 174.918 176.600 -0.591 0.000 0.967 442 K CA -0.608 55.391 56.287 -0.481 0.000 0.946 442 K CB 1.682 34.053 32.500 -0.215 0.000 1.164 442 K HN 0.531 nan 8.250 nan 0.000 0.459 443 S N 3.422 118.782 115.700 -0.567 0.000 2.707 443 S HA 0.354 4.823 4.470 -0.002 0.000 0.312 443 S C -2.126 172.455 174.600 -0.033 0.000 1.116 443 S CA -1.750 56.271 58.200 -0.298 0.000 1.078 443 S CB 1.100 64.131 63.200 -0.282 0.000 0.997 443 S HN 0.214 nan 8.310 nan 0.000 0.477 444 P HA -0.051 nan 4.420 nan 0.000 0.216 444 P C 1.370 178.697 177.300 0.045 0.000 1.150 444 P CA 1.323 64.430 63.100 0.011 0.000 0.837 444 P CB 0.147 31.844 31.700 -0.005 0.000 0.786 445 A N -1.263 121.592 122.820 0.058 0.000 1.898 445 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 445 A C 2.116 179.774 177.584 0.123 0.000 1.181 445 A CA 1.309 53.393 52.037 0.079 0.000 0.620 445 A CB -1.799 17.253 19.000 0.087 0.000 0.819 445 A HN 0.163 nan 8.150 nan 0.000 0.442 446 F N 1.214 121.185 119.950 0.035 0.000 2.146 446 F HA -0.170 4.355 4.527 -0.002 0.000 0.298 446 F C 1.765 177.601 175.800 0.059 0.000 1.096 446 F CA 2.049 60.098 58.000 0.081 0.000 1.275 446 F CB -0.190 38.916 39.000 0.177 0.000 1.008 446 F HN 0.228 nan 8.300 nan 0.000 0.480 447 D N 0.492 120.983 120.400 0.153 0.000 2.116 447 D HA -0.232 4.407 4.640 -0.002 0.000 0.193 447 D C 2.112 178.395 176.300 -0.028 0.000 0.998 447 D CA 1.711 55.749 54.000 0.063 0.000 0.836 447 D CB -0.398 40.454 40.800 0.087 0.000 0.951 447 D HN 0.226 nan 8.370 nan 0.000 0.449 448 K N 0.688 121.079 120.400 -0.015 0.000 2.026 448 K HA -0.053 4.266 4.320 -0.002 0.000 0.208 448 K C 2.149 178.711 176.600 -0.063 0.000 1.048 448 K CA 0.826 57.099 56.287 -0.024 0.000 0.929 448 K CB -0.536 31.961 32.500 -0.005 0.000 0.713 448 K HN 0.102 nan 8.250 nan 0.000 0.439 449 L N 0.444 121.604 121.223 -0.106 0.000 2.013 449 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 449 L C 2.278 179.053 176.870 -0.159 0.000 1.073 449 L CA 1.000 55.757 54.840 -0.139 0.000 0.753 449 L CB -0.550 41.398 42.059 -0.185 0.000 0.890 449 L HN 0.248 nan 8.230 nan 0.000 0.432 450 I N -0.027 120.404 120.570 -0.231 0.000 2.202 450 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 450 I C 2.864 178.962 176.117 -0.033 0.000 1.091 450 I CA 1.569 62.780 61.300 -0.148 0.000 1.368 450 I CB -1.684 36.174 38.000 -0.236 0.000 1.058 450 I HN 0.167 nan 8.210 nan 0.000 0.410 451 A N 0.681 123.486 122.820 -0.025 0.000 1.908 451 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 451 A C 1.974 179.547 177.584 -0.019 0.000 1.181 451 A CA 2.106 54.152 52.037 0.013 0.000 0.627 451 A CB -0.718 18.297 19.000 0.025 0.000 0.818 451 A HN 0.357 nan 8.150 nan 0.000 0.445 452 D N -0.498 119.878 120.400 -0.040 0.000 2.218 452 D HA -0.103 4.536 4.640 -0.002 0.000 0.204 452 D C 2.250 178.510 176.300 -0.067 0.000 0.976 452 D CA 1.775 55.745 54.000 -0.050 0.000 0.853 452 D CB -0.553 40.213 40.800 -0.057 0.000 0.939 452 D HN 0.653 nan 8.370 nan 0.000 0.481 453 T N -1.441 113.071 114.554 -0.071 0.000 2.929 453 T HA -0.128 4.221 4.350 -0.002 0.000 0.271 453 T C 1.482 176.155 174.700 -0.045 0.000 1.085 453 T CA 0.572 62.615 62.100 -0.094 0.000 1.125 453 T CB -0.044 68.770 68.868 -0.089 0.000 0.874 453 T HN -0.013 nan 8.240 nan 0.000 0.494 454 L N 0.241 121.434 121.223 -0.050 0.000 2.628 454 L HA 0.439 4.778 4.340 -0.002 0.000 0.229 454 L C 1.623 178.451 176.870 -0.071 0.000 1.137 454 L CA 0.694 55.482 54.840 -0.086 0.000 0.909 454 L CB -0.239 41.685 42.059 -0.225 0.000 1.137 454 L HN 0.374 nan 8.230 nan 0.000 0.470 455 K N -0.710 119.659 120.400 -0.052 0.000 2.438 455 K HA 0.245 4.564 4.320 -0.002 0.000 0.206 455 K C 0.383 176.965 176.600 -0.031 0.000 1.081 455 K CA -0.008 56.257 56.287 -0.036 0.000 1.053 455 K CB 1.287 33.769 32.500 -0.030 0.000 0.908 455 K HN 0.105 nan 8.250 nan 0.000 0.556 456 V N -1.327 118.563 119.914 -0.039 0.000 2.881 456 V HA 0.344 4.463 4.120 -0.002 0.000 0.303 456 V C 1.306 177.388 176.094 -0.020 0.000 1.070 456 V CA -0.027 62.249 62.300 -0.039 0.000 1.074 456 V CB 1.404 33.188 31.823 -0.065 0.000 1.012 456 V HN 0.132 nan 8.190 nan 0.000 0.482 457 A N 2.649 125.460 122.820 -0.015 0.000 2.016 457 A HA 0.226 4.545 4.320 -0.002 0.000 0.217 457 A C 0.766 178.354 177.584 0.006 0.000 1.162 457 A CA 1.321 53.357 52.037 -0.001 0.000 0.662 457 A CB -0.791 18.208 19.000 -0.002 0.000 0.812 457 A HN 1.278 nan 8.150 nan 0.000 0.450 458 D N -4.336 116.061 120.400 -0.006 0.000 2.665 458 D HA 0.314 4.953 4.640 -0.002 0.000 0.287 458 D C -0.290 175.999 176.300 -0.018 0.000 1.266 458 D CA -0.434 53.566 54.000 -0.000 0.000 0.830 458 D CB -0.066 40.737 40.800 0.005 0.000 1.356 458 D HN -0.207 nan 8.370 nan 0.000 0.437 459 D N -0.901 119.496 120.400 -0.005 0.000 2.144 459 D HA -0.074 4.565 4.640 -0.002 0.000 0.199 459 D C 1.592 177.874 176.300 -0.030 0.000 0.984 459 D CA 1.960 55.956 54.000 -0.007 0.000 0.834 459 D CB -0.088 40.727 40.800 0.025 0.000 0.955 459 D HN 0.524 nan 8.370 nan 0.000 0.465 460 T N -0.755 113.784 114.554 -0.025 0.000 2.777 460 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 460 T C 2.222 176.885 174.700 -0.063 0.000 1.040 460 T CA 1.871 63.954 62.100 -0.029 0.000 1.141 460 T CB -0.773 68.086 68.868 -0.015 0.000 0.868 460 T HN 0.304 nan 8.240 nan 0.000 0.444 461 Q N 1.604 121.363 119.800 -0.068 0.000 2.135 461 Q HA -0.099 4.240 4.340 -0.002 0.000 0.204 461 Q C 2.214 178.117 176.000 -0.163 0.000 0.981 461 Q CA 1.961 57.711 55.803 -0.089 0.000 0.856 461 Q CB -0.794 nan 28.738 nan 0.000 0.902 461 Q HN 0.588 nan 8.270 nan 0.000 0.425 462 R N -0.401 119.978 120.500 -0.202 0.000 2.070 462 R HA -0.074 4.265 4.340 -0.002 0.000 0.233 462 R C 2.704 178.627 176.300 -0.628 0.000 1.137 462 R CA 1.705 57.561 56.100 -0.407 0.000 0.945 462 R CB -0.273 29.826 30.300 -0.334 0.000 0.845 462 R HN 0.543 nan 8.270 nan 0.000 0.430 463 S N 0.456 115.959 115.700 -0.328 0.000 2.402 463 S HA -0.171 4.298 4.470 -0.002 0.000 0.229 463 S C 1.610 176.149 174.600 -0.101 0.000 1.021 463 S CA 1.627 59.735 58.200 -0.153 0.000 0.974 463 S CB -0.108 63.094 63.200 0.002 0.000 0.800 463 S HN 0.528 nan 8.310 nan 0.000 0.484 464 E N 1.534 121.666 120.200 -0.113 0.000 2.072 464 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 464 E C 1.884 178.442 176.600 -0.070 0.000 0.985 464 E CA 0.988 57.350 56.400 -0.063 0.000 0.801 464 E CB -0.595 29.074 29.700 -0.051 0.000 0.750 464 E HN 0.386 nan 8.360 nan 0.000 0.452 465 L N -0.220 120.915 121.223 -0.146 0.000 2.083 465 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 465 L C 2.288 179.122 176.870 -0.059 0.000 1.083 465 L CA 1.111 55.867 54.840 -0.139 0.000 0.752 465 L CB -0.424 41.501 42.059 -0.223 0.000 0.899 465 L HN 0.213 nan 8.230 nan 0.000 0.433 466 Y N -0.389 119.878 120.300 -0.055 0.000 2.242 466 Y HA -0.132 4.417 4.550 -0.002 0.000 0.291 466 Y C 2.589 178.469 175.900 -0.033 0.000 1.137 466 Y CA 0.561 58.625 58.100 -0.061 0.000 1.181 466 Y CB -1.073 37.344 38.460 -0.071 0.000 0.989 466 Y HN 0.112 nan 8.280 nan 0.000 0.527 467 A N 0.419 123.310 122.820 0.119 0.000 1.929 467 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 467 A C 2.427 180.052 177.584 0.069 0.000 1.176 467 A CA 2.253 54.335 52.037 0.075 0.000 0.628 467 A CB -0.929 18.097 19.000 0.044 0.000 0.816 467 A HN 0.373 nan 8.150 nan 0.000 0.444 468 K N -0.327 120.103 120.400 0.050 0.000 2.057 468 K HA 0.179 4.498 4.320 -0.002 0.000 0.207 468 K C 2.385 179.034 176.600 0.082 0.000 1.049 468 K CA 1.880 58.196 56.287 0.049 0.000 0.931 468 K CB -1.427 31.082 32.500 0.016 0.000 0.714 468 K HN 0.869 nan 8.250 nan 0.000 0.440 469 A N 1.280 124.146 122.820 0.077 0.000 1.902 469 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 469 A C 2.226 179.980 177.584 0.282 0.000 1.181 469 A CA 1.667 53.772 52.037 0.112 0.000 0.623 469 A CB -0.226 18.710 19.000 -0.107 0.000 0.818 469 A HN 0.559 nan 8.150 nan 0.000 0.443 470 E N -0.159 120.159 120.200 0.197 0.000 2.150 470 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 470 E C 2.182 178.866 176.600 0.141 0.000 0.985 470 E CA 1.118 57.619 56.400 0.168 0.000 0.814 470 E CB -0.304 29.458 29.700 0.103 0.000 0.752 470 E HN 0.778 nan 8.360 nan 0.000 0.466 471 Q N 0.189 120.066 119.800 0.129 0.000 2.124 471 Q HA -0.211 4.127 4.340 -0.002 0.000 0.202 471 Q C 2.192 178.270 176.000 0.130 0.000 0.977 471 Q CA 1.456 57.329 55.803 0.116 0.000 0.850 471 Q CB -0.082 28.710 28.738 0.090 0.000 0.901 471 Q HN 0.109 nan 8.270 nan 0.000 0.429 472 Q N 0.896 120.795 119.800 0.165 0.000 2.050 472 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 472 Q C 1.846 177.939 176.000 0.155 0.000 0.980 472 Q CA 1.351 57.273 55.803 0.198 0.000 0.840 472 Q CB -0.250 28.670 28.738 0.304 0.000 0.898 472 Q HN 0.363 nan 8.270 nan 0.000 0.424 473 L N 0.215 121.498 121.223 0.100 0.000 2.046 473 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 473 L C 2.031 178.832 176.870 -0.115 0.000 1.077 473 L CA 1.928 56.663 54.840 -0.176 0.000 0.747 473 L CB -0.507 41.392 42.059 -0.266 0.000 0.896 473 L HN 0.427 nan 8.230 nan 0.000 0.432 474 D N -0.149 120.257 120.400 0.010 0.000 2.144 474 D HA -0.238 4.401 4.640 -0.002 0.000 0.200 474 D C 2.174 178.515 176.300 0.068 0.000 0.978 474 D CA 1.205 55.252 54.000 0.079 0.000 0.833 474 D CB 0.167 41.092 40.800 0.208 0.000 0.961 474 D HN 0.029 nan 8.370 nan 0.000 0.470 475 K N -0.066 120.381 120.400 0.078 0.000 2.032 475 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 475 K C 1.247 177.874 176.600 0.044 0.000 1.048 475 K CA 1.720 58.051 56.287 0.074 0.000 0.927 475 K CB 0.052 32.608 32.500 0.093 0.000 0.712 475 K HN 0.099 nan 8.250 nan 0.000 0.441 476 D N 0.117 120.545 120.400 0.047 0.000 2.347 476 D HA -0.005 4.634 4.640 -0.002 0.000 0.215 476 D C -0.126 176.164 176.300 -0.017 0.000 0.976 476 D CA 0.510 54.544 54.000 0.056 0.000 0.884 476 D CB 0.200 41.112 40.800 0.186 0.000 0.915 476 D HN 0.058 nan 8.370 nan 0.000 0.526 477 S N -0.063 115.596 115.700 -0.069 0.000 3.559 477 S HA -0.269 4.200 4.470 -0.002 0.000 0.369 477 S C 1.468 175.980 174.600 -0.148 0.000 0.987 477 S CA 0.294 58.425 58.200 -0.115 0.000 1.187 477 S CB -1.183 61.947 63.200 -0.117 0.000 0.914 477 S HN 0.510 nan 8.310 nan 0.000 0.480 478 A N 0.172 122.828 122.820 -0.274 0.000 1.948 478 A HA 0.174 4.493 4.320 -0.002 0.000 0.220 478 A C 0.968 178.378 177.584 -0.290 0.000 1.177 478 A CA 1.703 53.489 52.037 -0.417 0.000 0.636 478 A CB -0.517 17.842 19.000 -1.068 0.000 0.815 478 A HN 1.176 nan 8.150 nan 0.000 0.449 479 I N -6.257 114.160 120.570 -0.256 0.000 3.279 479 I HA 0.624 4.793 4.170 -0.002 0.000 0.315 479 I C -1.048 175.063 176.117 -0.009 0.000 1.187 479 I CA -1.284 59.949 61.300 -0.113 0.000 0.953 479 I CB 2.347 40.203 38.000 -0.240 0.000 1.279 479 I HN -0.261 nan 8.210 nan 0.000 0.465 480 V N 2.882 122.886 119.914 0.150 0.000 2.257 480 V HA 0.414 4.533 4.120 -0.002 0.000 0.269 480 V C -2.316 173.949 176.094 0.284 0.000 1.040 480 V CA -1.427 61.014 62.300 0.235 0.000 0.813 480 V CB 0.403 32.456 31.823 0.384 0.000 1.065 480 V HN 0.583 nan 8.190 nan 0.000 0.457 481 P HA 0.223 nan 4.420 nan 0.000 0.276 481 P C 0.461 177.887 177.300 0.210 0.000 1.230 481 P CA 0.210 63.426 63.100 0.194 0.000 0.776 481 P CB 2.121 33.893 31.700 0.119 0.000 0.888 482 V N 2.701 122.703 119.914 0.146 0.000 2.784 482 V HA 0.155 4.274 4.120 -0.002 0.000 0.231 482 V C 0.293 176.422 176.094 0.058 0.000 1.128 482 V CA 1.156 63.533 62.300 0.130 0.000 1.178 482 V CB -0.888 31.027 31.823 0.153 0.000 0.943 482 V HN 0.607 nan 8.190 nan 0.000 0.500 483 Y N -2.226 118.038 120.300 -0.060 0.000 2.597 483 Y HA 0.761 5.310 4.550 -0.002 0.000 0.340 483 Y C -1.719 174.124 175.900 -0.095 0.000 1.097 483 Y CA -2.449 55.536 58.100 -0.190 0.000 1.037 483 Y CB 0.780 39.140 38.460 -0.167 0.000 1.305 483 Y HN 0.073 nan 8.280 nan 0.000 0.463 484 Y N 1.865 122.395 120.300 0.384 0.000 2.367 484 Y HA 0.393 4.942 4.550 -0.002 0.000 0.342 484 Y C -0.539 175.677 175.900 0.528 0.000 0.979 484 Y CA -1.366 56.952 58.100 0.363 0.000 1.161 484 Y CB -0.079 38.547 38.460 0.278 0.000 1.155 484 Y HN 0.570 nan 8.280 nan 0.000 0.503 485 Y N 1.867 122.483 120.300 0.527 0.000 2.550 485 Y HA 0.275 4.824 4.550 -0.002 0.000 0.343 485 Y C 0.669 176.773 175.900 0.341 0.000 1.245 485 Y CA -0.528 57.845 58.100 0.455 0.000 1.462 485 Y CB 0.478 39.156 38.460 0.362 0.000 1.340 485 Y HN 0.400 nan 8.280 nan 0.000 0.604 486 V N 0.475 120.625 119.914 0.394 0.000 2.732 486 V HA 0.477 4.595 4.120 -0.002 0.000 0.310 486 V C -0.382 175.923 176.094 0.351 0.000 1.053 486 V CA -1.260 61.193 62.300 0.256 0.000 0.957 486 V CB 1.813 33.683 31.823 0.078 0.000 1.018 486 V HN 0.752 nan 8.190 nan 0.000 0.452 487 N N 2.623 121.436 118.700 0.188 0.000 2.527 487 N HA 0.608 5.347 4.740 -0.002 0.000 0.236 487 N C -0.523 174.976 175.510 -0.018 0.000 0.999 487 N CA 0.092 53.111 53.050 -0.052 0.000 0.935 487 N CB 0.927 39.147 38.487 -0.445 0.000 1.132 487 N HN 1.196 nan 8.380 nan 0.000 0.511 488 A N 4.108 126.935 122.820 0.010 0.000 2.311 488 A HA 0.786 5.105 4.320 -0.002 0.000 0.306 488 A C -0.330 177.237 177.584 -0.029 0.000 1.189 488 A CA -0.756 51.300 52.037 0.032 0.000 0.791 488 A CB 0.665 19.718 19.000 0.088 0.000 1.172 488 A HN 0.824 nan 8.150 nan 0.000 0.481 489 R N 1.396 121.844 120.500 -0.087 0.000 2.752 489 R HA 0.774 5.113 4.340 -0.002 0.000 0.271 489 R C -1.870 174.264 176.300 -0.277 0.000 1.026 489 R CA -0.945 55.035 56.100 -0.199 0.000 0.901 489 R CB 0.981 31.110 30.300 -0.285 0.000 1.243 489 R HN 0.391 nan 8.270 nan 0.000 0.463 490 L N 1.405 122.369 121.223 -0.432 0.000 2.295 490 L HA 0.653 4.992 4.340 -0.002 0.000 0.285 490 L C -0.760 175.816 176.870 -0.490 0.000 1.035 490 L CA -1.240 53.220 54.840 -0.634 0.000 0.806 490 L CB 1.966 43.272 42.059 -1.255 0.000 1.214 490 L HN 0.343 nan 8.230 nan 0.000 0.426 491 V N 3.040 122.784 119.914 -0.282 0.000 2.483 491 V HA 0.346 4.465 4.120 -0.002 0.000 0.297 491 V C 0.021 176.015 176.094 -0.167 0.000 1.027 491 V CA -1.145 61.029 62.300 -0.211 0.000 0.855 491 V CB 1.643 33.254 31.823 -0.353 0.000 0.995 491 V HN 0.574 nan 8.190 nan 0.000 0.424 492 K N 4.922 125.123 120.400 -0.331 0.000 2.414 492 K HA 0.164 4.483 4.320 -0.002 0.000 0.272 492 K C -1.556 174.480 176.600 -0.940 0.000 0.993 492 K CA -1.677 54.059 56.287 -0.919 0.000 0.964 492 K CB 0.874 32.338 32.500 -1.726 0.000 0.925 492 K HN 0.286 nan 8.250 nan 0.000 0.487 493 P HA -0.164 nan 4.420 nan 0.000 0.217 493 P C 0.732 177.885 177.300 -0.245 0.000 1.151 493 P CA 1.500 64.348 63.100 -0.420 0.000 0.849 493 P CB -0.091 31.478 31.700 -0.218 0.000 0.787 494 W N -1.731 119.474 121.300 -0.159 0.000 3.077 494 W HA 0.261 4.921 4.660 -0.001 0.000 0.245 494 W C -0.379 176.070 176.519 -0.116 0.000 1.316 494 W CA -0.206 57.068 57.345 -0.118 0.000 1.537 494 W CB -1.336 28.005 29.460 -0.199 0.000 1.131 494 W HN -0.360 nan 8.180 nan 0.000 0.695 495 V N 2.931 122.719 119.914 -0.211 0.000 2.408 495 V HA 0.585 4.704 4.120 -0.002 0.000 0.267 495 V C 0.898 176.841 176.094 -0.251 0.000 1.047 495 V CA -0.298 61.890 62.300 -0.187 0.000 0.937 495 V CB 0.149 31.836 31.823 -0.228 0.000 0.999 495 V HN 0.194 nan 8.190 nan 0.000 0.472 496 G N 2.578 111.076 108.800 -0.503 0.000 2.410 496 G HA2 0.571 4.530 3.960 -0.002 0.000 0.330 496 G HA3 0.571 4.530 3.960 -0.002 0.000 0.330 496 G C 0.786 175.229 174.900 -0.762 0.000 1.142 496 G CA 0.095 44.666 45.100 -0.881 0.000 0.902 496 G HN 1.447 nan 8.290 nan 0.000 0.491 497 G N -0.971 107.626 108.800 -0.339 0.000 2.213 497 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.226 497 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.226 497 G C 0.212 175.132 174.900 0.034 0.000 0.992 497 G CA 0.525 45.603 45.100 -0.038 0.000 0.632 497 G HN 1.126 nan 8.290 nan 0.000 0.511 498 Y N 3.297 123.535 120.300 -0.104 0.000 2.650 498 Y HA 0.454 5.003 4.550 -0.002 0.000 0.343 498 Y C 1.897 177.760 175.900 -0.062 0.000 1.078 498 Y CA 0.647 58.697 58.100 -0.082 0.000 1.356 498 Y CB 0.635 39.025 38.460 -0.116 0.000 1.204 498 Y HN 0.260 nan 8.280 nan 0.000 0.508 499 T N 0.277 114.611 114.554 -0.368 0.000 2.851 499 T HA 0.091 4.439 4.350 -0.002 0.000 0.262 499 T C 1.763 176.181 174.700 -0.470 0.000 1.043 499 T CA 0.944 62.867 62.100 -0.295 0.000 1.140 499 T CB -0.544 68.233 68.868 -0.152 0.000 0.872 499 T HN 1.147 nan 8.240 nan 0.000 0.446 500 G N 0.928 109.211 108.800 -0.862 0.000 2.179 500 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.260 500 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.260 500 G C 0.953 175.665 174.900 -0.313 0.000 0.977 500 G CA 0.874 45.559 45.100 -0.692 0.000 0.641 500 G HN 1.081 nan 8.290 nan 0.000 0.533 501 K N -0.229 120.028 120.400 -0.240 0.000 2.487 501 K HA 0.375 4.694 4.320 -0.002 0.000 0.192 501 K C 0.789 177.333 176.600 -0.093 0.000 1.027 501 K CA 1.249 57.462 56.287 -0.124 0.000 1.054 501 K CB 0.061 nan 32.500 nan 0.000 0.824 501 K HN 0.559 nan 8.250 nan 0.000 0.510 502 D N 0.327 120.657 120.400 -0.117 0.000 2.329 502 D HA 0.175 4.814 4.640 -0.002 0.000 0.232 502 D C -1.729 174.547 176.300 -0.039 0.000 1.088 502 D CA -2.556 51.399 54.000 -0.074 0.000 0.835 502 D CB 1.980 42.744 40.800 -0.059 0.000 1.078 502 D HN 0.007 nan 8.370 nan 0.000 0.495 503 P HA -0.046 nan 4.420 nan 0.000 0.230 503 P C 1.195 178.617 177.300 0.204 0.000 1.158 503 P CA 0.527 63.692 63.100 0.108 0.000 0.769 503 P CB 0.418 32.188 31.700 0.116 0.000 0.807 504 L N -0.927 120.369 121.223 0.120 0.000 2.529 504 L HA 0.125 4.464 4.340 -0.002 0.000 0.223 504 L C 0.634 177.584 176.870 0.134 0.000 1.113 504 L CA 0.214 55.136 54.840 0.136 0.000 0.861 504 L CB -1.148 40.954 42.059 0.072 0.000 1.012 504 L HN -0.018 nan 8.230 nan 0.000 0.461 505 D N 1.408 121.824 120.400 0.027 0.000 2.686 505 D HA -0.219 4.420 4.640 -0.002 0.000 0.235 505 D C -0.071 176.201 176.300 -0.048 0.000 1.160 505 D CA 0.320 54.276 54.000 -0.073 0.000 0.645 505 D CB -0.826 39.817 40.800 -0.262 0.000 1.039 505 D HN 0.175 nan 8.370 nan 0.000 0.423 506 N N 1.088 119.767 118.700 -0.035 0.000 3.229 506 N HA 0.215 4.954 4.740 -0.002 0.000 0.275 506 N C 0.112 175.526 175.510 -0.160 0.000 1.225 506 N CA -0.166 52.820 53.050 -0.107 0.000 1.119 506 N CB 0.093 38.568 38.487 -0.021 0.000 1.392 506 N HN 0.471 nan 8.380 nan 0.000 0.520 507 I N 1.320 121.798 120.570 -0.153 0.000 2.575 507 I HA 0.062 4.231 4.170 -0.002 0.000 0.285 507 I C -0.304 175.664 176.117 -0.248 0.000 1.085 507 I CA -0.074 61.186 61.300 -0.067 0.000 1.403 507 I CB 0.313 38.327 38.000 0.023 0.000 1.409 507 I HN 0.170 nan 8.210 nan 0.000 0.557 508 Y N 4.211 124.552 120.300 0.068 0.000 2.326 508 Y HA 0.243 4.792 4.550 -0.002 0.000 0.331 508 Y C 0.788 176.739 175.900 0.085 0.000 0.962 508 Y CA -0.748 57.397 58.100 0.074 0.000 1.167 508 Y CB 1.493 40.002 38.460 0.081 0.000 1.148 508 Y HN 0.270 nan 8.280 nan 0.000 0.463 509 V N 3.088 123.110 119.914 0.181 0.000 2.469 509 V HA -0.337 3.782 4.120 -0.002 0.000 0.251 509 V C 2.177 178.429 176.094 0.263 0.000 1.064 509 V CA 2.341 64.704 62.300 0.104 0.000 1.066 509 V CB -0.429 31.299 31.823 -0.158 0.000 0.667 509 V HN 0.819 nan 8.190 nan 0.000 0.461 510 K N 0.219 120.856 120.400 0.396 0.000 2.520 510 K HA -0.183 4.136 4.320 -0.002 0.000 0.197 510 K C 1.258 177.981 176.600 0.205 0.000 1.043 510 K CA 1.709 58.165 56.287 0.281 0.000 0.944 510 K CB -0.309 32.272 32.500 0.135 0.000 0.770 510 K HN 0.412 nan 8.250 nan 0.000 0.480 511 N N 0.470 119.302 118.700 0.220 0.000 2.325 511 N HA 0.168 4.906 4.740 -0.002 0.000 0.182 511 N C 0.186 175.825 175.510 0.216 0.000 1.088 511 N CA 0.220 53.391 53.050 0.203 0.000 0.879 511 N CB 0.227 38.837 38.487 0.204 0.000 0.983 511 N HN 0.163 nan 8.380 nan 0.000 0.471 512 L N 0.108 121.439 121.223 0.180 0.000 2.365 512 L HA 0.484 4.823 4.340 -0.002 0.000 0.267 512 L C -0.747 176.242 176.870 0.199 0.000 1.033 512 L CA -1.213 53.678 54.840 0.085 0.000 0.802 512 L CB 0.820 42.887 42.059 0.013 0.000 1.267 512 L HN 0.073 nan 8.230 nan 0.000 0.457 513 Y N -1.346 119.009 120.300 0.091 0.000 2.558 513 Y HA 0.633 5.182 4.550 -0.002 0.000 0.333 513 Y C -1.282 174.688 175.900 0.117 0.000 1.125 513 Y CA -1.535 56.621 58.100 0.094 0.000 1.039 513 Y CB 0.720 39.229 38.460 0.081 0.000 1.331 513 Y HN 0.108 nan 8.280 nan 0.000 0.456 514 I N 4.491 125.214 120.570 0.255 0.000 2.365 514 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 514 I C 0.250 176.553 176.117 0.309 0.000 1.004 514 I CA -1.779 59.675 61.300 0.256 0.000 1.311 514 I CB 0.751 38.897 38.000 0.243 0.000 1.401 514 I HN 0.634 nan 8.210 nan 0.000 0.491 515 I N 4.192 124.966 120.570 0.341 0.000 2.499 515 I HA 0.294 4.463 4.170 -0.002 0.000 0.296 515 I C 1.032 177.310 176.117 0.268 0.000 0.992 515 I CA -1.018 60.467 61.300 0.309 0.000 1.297 515 I CB 0.572 38.758 38.000 0.310 0.000 1.410 515 I HN 0.660 nan 8.210 nan 0.000 0.507 516 K N 5.527 126.010 120.400 0.140 0.000 2.451 516 K HA 0.157 4.475 4.320 -0.002 0.000 0.280 516 K C -0.223 176.407 176.600 0.051 0.000 1.020 516 K CA 0.211 56.501 56.287 0.006 0.000 1.008 516 K CB -0.291 nan 32.500 nan 0.000 0.917 516 K HN 0.938 nan 8.250 nan 0.000 0.478 517 H N 0.000 119.000 119.070 -0.117 0.000 2.539 517 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 517 H CA 0.000 55.958 56.048 -0.150 0.000 1.023 517 H CB 0.000 29.617 29.762 -0.241 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496