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 1jeu_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 52.111 52.037 0.124 0.000 0.836 1 A CB 0.000 19.117 19.000 0.194 0.000 0.831 2 D N 2.006 122.449 120.400 0.072 0.000 2.462 2 D HA 0.397 5.068 4.640 0.052 0.000 0.249 2 D C -0.337 175.921 176.300 -0.071 0.000 1.117 2 D CA -0.008 53.998 54.000 0.011 0.000 0.900 2 D CB 1.594 42.420 40.800 0.043 0.000 1.039 2 D HN 0.283 nan 8.370 nan 0.000 0.516 3 V N 3.748 123.535 119.914 -0.212 0.000 2.470 3 V HA 0.148 4.300 4.120 0.052 0.000 0.276 3 V C -1.683 174.277 176.094 -0.222 0.000 1.040 3 V CA -1.128 60.903 62.300 -0.449 0.000 1.008 3 V CB 0.193 31.716 31.823 -0.499 0.000 0.990 3 V HN 0.302 nan 8.190 nan 0.000 0.477 4 P HA 0.260 nan 4.420 nan 0.000 0.268 4 P C -0.146 177.123 177.300 -0.051 0.000 1.205 4 P CA -0.163 62.905 63.100 -0.053 0.000 0.771 4 P CB 0.481 32.190 31.700 0.015 0.000 0.858 5 A N 2.291 125.096 122.820 -0.025 0.000 2.546 5 A HA 0.414 4.765 4.320 0.052 0.000 0.243 5 A C 1.534 179.114 177.584 -0.006 0.000 1.063 5 A CA 0.845 52.871 52.037 -0.018 0.000 0.757 5 A CB -1.162 17.833 19.000 -0.008 0.000 0.991 5 A HN 0.925 nan 8.150 nan 0.000 0.503 6 G N 1.100 109.896 108.800 -0.007 0.000 2.279 6 G HA2 -0.194 3.797 3.960 0.052 0.000 0.223 6 G HA3 -0.194 3.797 3.960 0.052 0.000 0.223 6 G C 0.343 175.250 174.900 0.013 0.000 1.015 6 G CA -0.038 45.066 45.100 0.006 0.000 0.621 6 G HN 1.516 nan 8.290 nan 0.000 0.506 7 V N 2.196 122.115 119.914 0.007 0.000 2.599 7 V HA 0.264 4.416 4.120 0.052 0.000 0.300 7 V C 0.810 176.918 176.094 0.023 0.000 1.034 7 V CA 0.662 62.980 62.300 0.029 0.000 1.115 7 V CB 1.319 33.147 31.823 0.009 0.000 0.934 7 V HN 0.484 nan 8.190 nan 0.000 0.485 8 Q N 4.422 124.254 119.800 0.054 0.000 2.349 8 Q HA 0.456 4.828 4.340 0.052 0.000 0.254 8 Q C -0.747 175.296 176.000 0.072 0.000 0.980 8 Q CA -0.303 55.528 55.803 0.047 0.000 0.924 8 Q CB 1.244 30.009 28.738 0.046 0.000 1.209 8 Q HN 0.618 nan 8.270 nan 0.000 0.445 9 L N 2.020 123.274 121.223 0.051 0.000 2.349 9 L HA 0.410 4.781 4.340 0.052 0.000 0.275 9 L C 0.492 177.396 176.870 0.058 0.000 1.115 9 L CA -0.602 54.284 54.840 0.076 0.000 0.820 9 L CB 0.845 42.934 42.059 0.049 0.000 1.135 9 L HN 0.616 nan 8.230 nan 0.000 0.445 10 A N 1.914 124.781 122.820 0.078 0.000 2.466 10 A HA 0.036 4.387 4.320 0.052 0.000 0.238 10 A C 0.646 178.232 177.584 0.003 0.000 1.074 10 A CA -0.253 51.796 52.037 0.021 0.000 0.774 10 A CB 0.191 19.208 19.000 0.029 0.000 1.015 10 A HN 0.848 nan 8.150 nan 0.000 0.498 11 D N -0.064 120.316 120.400 -0.034 0.000 2.117 11 D HA -0.025 4.646 4.640 0.052 0.000 0.198 11 D C 0.692 176.982 176.300 -0.017 0.000 0.982 11 D CA 1.454 55.438 54.000 -0.027 0.000 0.828 11 D CB 0.124 40.897 40.800 -0.044 0.000 0.967 11 D HN 0.545 nan 8.370 nan 0.000 0.464 12 K N 1.206 121.588 120.400 -0.030 0.000 2.253 12 K HA 0.125 4.476 4.320 0.052 0.000 0.277 12 K C -0.591 176.017 176.600 0.012 0.000 1.053 12 K CA -0.312 55.965 56.287 -0.016 0.000 0.892 12 K CB 0.627 33.104 32.500 -0.039 0.000 1.102 12 K HN -0.156 nan 8.250 nan 0.000 0.469 13 Q N 3.367 123.186 119.800 0.033 0.000 2.834 13 Q HA 0.118 4.490 4.340 0.052 0.000 0.271 13 Q C -0.627 175.406 176.000 0.054 0.000 1.196 13 Q CA -0.163 55.677 55.803 0.061 0.000 1.063 13 Q CB 1.090 29.876 28.738 0.079 0.000 1.265 13 Q HN 0.727 nan 8.270 nan 0.000 0.526 14 T N -1.674 112.903 114.554 0.038 0.000 2.907 14 T HA 0.778 5.159 4.350 0.052 0.000 0.292 14 T C -0.647 174.057 174.700 0.007 0.000 1.043 14 T CA -0.877 61.232 62.100 0.015 0.000 1.003 14 T CB 1.915 70.784 68.868 0.000 0.000 1.084 14 T HN 0.220 nan 8.240 nan 0.000 0.483 15 L N 1.765 122.962 121.223 -0.042 0.000 2.422 15 L HA 0.809 5.180 4.340 0.052 0.000 0.264 15 L C -1.544 175.246 176.870 -0.134 0.000 0.984 15 L CA -0.727 54.069 54.840 -0.072 0.000 0.819 15 L CB 2.415 44.404 42.059 -0.116 0.000 1.330 15 L HN 0.719 nan 8.230 nan 0.000 0.410 16 V N 4.676 124.520 119.914 -0.118 0.000 2.444 16 V HA 0.631 4.782 4.120 0.052 0.000 0.294 16 V C -0.353 175.636 176.094 -0.175 0.000 1.022 16 V CA -0.570 61.643 62.300 -0.145 0.000 0.850 16 V CB 1.594 33.374 31.823 -0.071 0.000 0.992 16 V HN 0.708 nan 8.190 nan 0.000 0.426 17 R N 2.840 123.170 120.500 -0.283 0.000 2.599 17 R HA 0.467 4.838 4.340 0.052 0.000 0.295 17 R C -0.658 175.563 176.300 -0.132 0.000 0.963 17 R CA -0.868 55.083 56.100 -0.248 0.000 0.883 17 R CB 2.003 32.041 30.300 -0.437 0.000 1.171 17 R HN 0.687 nan 8.270 nan 0.000 0.450 18 N N 0.674 119.354 118.700 -0.033 0.000 2.529 18 N HA 0.033 4.805 4.740 0.052 0.000 0.278 18 N C -0.092 175.454 175.510 0.059 0.000 1.146 18 N CA -0.029 53.026 53.050 0.007 0.000 0.980 18 N CB 0.849 39.350 38.487 0.022 0.000 1.124 18 N HN 0.470 nan 8.380 nan 0.000 0.458 19 N N 1.220 119.895 118.700 -0.043 0.000 2.238 19 N HA 0.220 4.991 4.740 0.052 0.000 0.235 19 N C 0.724 175.814 175.510 -0.701 0.000 1.209 19 N CA 0.541 53.495 53.050 -0.160 0.000 0.879 19 N CB 0.082 38.554 38.487 -0.025 0.000 1.136 19 N HN 0.763 nan 8.380 nan 0.000 0.517 20 G N -0.088 108.199 108.800 -0.855 0.000 2.382 20 G HA2 -0.321 3.671 3.960 0.052 0.000 0.259 20 G HA3 -0.321 3.671 3.960 0.052 0.000 0.259 20 G C 0.147 174.672 174.900 -0.626 0.000 1.009 20 G CA 1.037 45.509 45.100 -1.046 0.000 0.625 20 G HN 1.123 nan 8.290 nan 0.000 0.541 21 S N -1.623 113.779 115.700 -0.496 0.000 2.656 21 S HA 0.513 5.015 4.470 0.052 0.000 0.265 21 S C -1.033 173.469 174.600 -0.165 0.000 1.110 21 S CA 0.190 58.206 58.200 -0.307 0.000 0.821 21 S CB 1.728 64.667 63.200 -0.435 0.000 1.099 21 S HN 1.201 nan 8.310 nan 0.000 0.471 22 E N 1.416 121.608 120.200 -0.013 0.000 2.316 22 E HA 0.447 4.829 4.350 0.052 0.000 0.275 22 E C 0.383 177.065 176.600 0.137 0.000 1.029 22 E CA -0.496 55.950 56.400 0.077 0.000 0.871 22 E CB 0.920 30.697 29.700 0.128 0.000 1.022 22 E HN 1.065 nan 8.360 nan 0.000 0.418 23 V N 2.672 122.644 119.914 0.098 0.000 2.999 23 V HA -0.027 4.125 4.120 0.052 0.000 0.307 23 V C 1.025 177.243 176.094 0.207 0.000 1.084 23 V CA 0.079 62.445 62.300 0.109 0.000 1.155 23 V CB 0.884 32.666 31.823 -0.069 0.000 0.975 23 V HN 0.879 nan 8.190 nan 0.000 0.490 24 Q N 1.831 121.754 119.800 0.205 0.000 2.119 24 Q HA 0.083 4.455 4.340 0.052 0.000 0.201 24 Q C 1.079 177.170 176.000 0.152 0.000 0.972 24 Q CA 1.650 57.548 55.803 0.158 0.000 0.847 24 Q CB 0.174 28.972 28.738 0.101 0.000 0.903 24 Q HN 0.988 nan 8.270 nan 0.000 0.433 25 S N -2.392 113.375 115.700 0.113 0.000 2.643 25 S HA 0.297 4.798 4.470 0.052 0.000 0.266 25 S C -1.024 173.533 174.600 -0.072 0.000 1.130 25 S CA -0.777 57.484 58.200 0.103 0.000 0.817 25 S CB 0.187 63.430 63.200 0.072 0.000 1.107 25 S HN 0.163 nan 8.310 nan 0.000 0.471 26 L N 1.274 122.411 121.223 -0.144 0.000 2.766 26 L HA 0.390 4.761 4.340 0.052 0.000 0.242 26 L C 0.030 176.796 176.870 -0.174 0.000 1.136 26 L CA -0.045 54.650 54.840 -0.242 0.000 0.933 26 L CB 0.349 42.168 42.059 -0.400 0.000 1.241 26 L HN 0.577 nan 8.230 nan 0.000 0.522 27 D N 1.371 121.679 120.400 -0.154 0.000 2.316 27 D HA 0.126 4.797 4.640 0.052 0.000 0.245 27 D C -1.691 174.546 176.300 -0.105 0.000 1.171 27 D CA -2.004 51.955 54.000 -0.069 0.000 0.856 27 D CB 1.949 42.825 40.800 0.126 0.000 1.090 27 D HN -0.135 nan 8.370 nan 0.000 0.476 28 P HA -0.127 nan 4.420 nan 0.000 0.218 28 P C 0.336 177.543 177.300 -0.155 0.000 1.146 28 P CA 1.348 64.261 63.100 -0.313 0.000 0.813 28 P CB 0.040 31.431 31.700 -0.516 0.000 0.778 29 H N -1.765 117.292 119.070 -0.023 0.000 2.539 29 H HA 0.180 4.767 4.556 0.052 0.000 0.269 29 H C 1.014 176.360 175.328 0.030 0.000 0.980 29 H CA 0.059 56.107 56.048 -0.000 0.000 1.152 29 H CB 0.327 30.092 29.762 0.003 0.000 1.407 29 H HN -0.044 nan 8.280 nan 0.000 0.564 30 K N 1.044 121.522 120.400 0.130 0.000 2.438 30 K HA 0.214 4.566 4.320 0.052 0.000 0.205 30 K C 0.115 176.760 176.600 0.076 0.000 1.033 30 K CA 0.042 56.388 56.287 0.097 0.000 1.089 30 K CB 0.908 33.464 32.500 0.094 0.000 0.857 30 K HN 0.382 nan 8.250 nan 0.000 0.522 31 I N -1.690 118.928 120.570 0.080 0.000 2.797 31 I HA 0.361 4.562 4.170 0.052 0.000 0.307 31 I C 0.513 176.744 176.117 0.190 0.000 1.033 31 I CA -0.633 60.718 61.300 0.085 0.000 1.071 31 I CB 1.900 39.906 38.000 0.010 0.000 1.255 31 I HN -0.001 nan 8.210 nan 0.000 0.445 32 E N 2.233 122.562 120.200 0.215 0.000 2.703 32 E HA 0.292 4.673 4.350 0.052 0.000 0.214 32 E C 0.255 177.033 176.600 0.295 0.000 0.944 32 E CA -0.352 56.278 56.400 0.385 0.000 1.299 32 E CB 0.737 30.624 29.700 0.313 0.000 1.189 32 E HN 0.829 nan 8.360 nan 0.000 0.597 33 G N 0.668 109.619 108.800 0.251 0.000 2.601 33 G HA2 0.398 4.389 3.960 0.052 0.000 0.317 33 G HA3 0.398 4.389 3.960 0.052 0.000 0.317 33 G C 0.819 175.814 174.900 0.159 0.000 1.246 33 G CA -0.425 44.877 45.100 0.337 0.000 1.012 33 G HN -0.048 nan 8.290 nan 0.000 0.494 34 V N 1.149 121.140 119.914 0.129 0.000 2.295 34 V HA -0.080 4.071 4.120 0.052 0.000 0.246 34 V C -0.119 175.971 176.094 -0.006 0.000 1.049 34 V CA 2.144 64.460 62.300 0.027 0.000 1.024 34 V CB -0.946 30.911 31.823 0.056 0.000 0.648 34 V HN 0.519 nan 8.190 nan 0.000 0.447 35 P HA -0.135 nan 4.420 nan 0.000 0.215 35 P C 1.477 178.684 177.300 -0.154 0.000 1.153 35 P CA 1.338 64.336 63.100 -0.170 0.000 0.853 35 P CB 0.024 31.515 31.700 -0.349 0.000 0.788 36 E N -0.614 119.554 120.200 -0.052 0.000 2.051 36 E HA -0.111 4.271 4.350 0.052 0.000 0.192 36 E C 2.138 178.637 176.600 -0.168 0.000 0.991 36 E CA 1.510 57.858 56.400 -0.088 0.000 0.799 36 E CB -1.032 28.675 29.700 0.013 0.000 0.748 36 E HN 0.150 nan 8.360 nan 0.000 0.449 37 S N 0.782 116.387 115.700 -0.159 0.000 2.423 37 S HA -0.074 4.427 4.470 0.052 0.000 0.231 37 S C 1.550 176.005 174.600 -0.242 0.000 1.014 37 S CA 0.645 58.712 58.200 -0.222 0.000 0.965 37 S CB -0.238 62.817 63.200 -0.241 0.000 0.785 37 S HN 0.237 nan 8.310 nan 0.000 0.495 38 N N 1.543 120.104 118.700 -0.231 0.000 2.104 38 N HA -0.065 4.706 4.740 0.052 0.000 0.190 38 N C 1.691 176.937 175.510 -0.440 0.000 1.024 38 N CA 1.082 53.975 53.050 -0.261 0.000 0.853 38 N CB -0.606 37.776 38.487 -0.176 0.000 1.008 38 N HN 0.246 nan 8.380 nan 0.000 0.424 39 V N 0.040 119.605 119.914 -0.582 0.000 2.407 39 V HA -0.087 4.064 4.120 0.052 0.000 0.245 39 V C 2.433 178.325 176.094 -0.338 0.000 1.041 39 V CA 1.355 63.260 62.300 -0.660 0.000 1.040 39 V CB -0.689 30.731 31.823 -0.672 0.000 0.671 39 V HN 0.280 nan 8.190 nan 0.000 0.455 40 S N -0.178 115.382 115.700 -0.233 0.000 2.370 40 S HA -0.232 4.270 4.470 0.052 0.000 0.226 40 S C 2.183 176.752 174.600 -0.051 0.000 1.033 40 S CA 1.649 59.808 58.200 -0.068 0.000 1.011 40 S CB -0.268 62.880 63.200 -0.086 0.000 0.852 40 S HN 0.541 nan 8.310 nan 0.000 0.457 41 R N 0.424 120.830 120.500 -0.158 0.000 2.152 41 R HA -0.049 4.322 4.340 0.052 0.000 0.232 41 R C 1.508 177.789 176.300 -0.033 0.000 1.117 41 R CA 1.459 57.464 56.100 -0.158 0.000 0.981 41 R CB -0.284 29.701 30.300 -0.525 0.000 0.870 41 R HN 0.418 nan 8.270 nan 0.000 0.451 42 D N 0.090 120.454 120.400 -0.060 0.000 2.234 42 D HA -0.025 4.647 4.640 0.052 0.000 0.205 42 D C 1.752 178.050 176.300 -0.002 0.000 0.962 42 D CA 0.884 54.912 54.000 0.048 0.000 0.855 42 D CB 0.265 41.064 40.800 -0.003 0.000 0.951 42 D HN 0.211 nan 8.370 nan 0.000 0.500 43 L N -1.446 119.701 121.223 -0.128 0.000 2.388 43 L HA 0.169 4.540 4.340 0.052 0.000 0.209 43 L C -0.002 176.554 176.870 -0.523 0.000 1.061 43 L CA 0.296 54.921 54.840 -0.358 0.000 0.834 43 L CB 0.322 42.053 42.059 -0.546 0.000 1.029 43 L HN -0.173 nan 8.230 nan 0.000 0.473 44 F N 0.046 120.007 119.950 0.018 0.000 2.493 44 F HA 0.395 4.953 4.527 0.051 0.000 0.329 44 F C 0.058 175.886 175.800 0.047 0.000 1.126 44 F CA -0.807 57.218 58.000 0.041 0.000 0.937 44 F CB 1.591 40.625 39.000 0.057 0.000 1.146 44 F HN -0.183 nan 8.300 nan 0.000 0.442 45 E N 2.007 122.334 120.200 0.212 0.000 2.176 45 E HA 0.605 4.986 4.350 0.052 0.000 0.267 45 E C -0.052 176.710 176.600 0.270 0.000 0.893 45 E CA -0.542 56.000 56.400 0.236 0.000 0.761 45 E CB 1.454 31.314 29.700 0.267 0.000 1.133 45 E HN 0.816 nan 8.360 nan 0.000 0.409 46 G N 2.933 111.908 108.800 0.292 0.000 2.509 46 G HA2 0.142 4.133 3.960 0.052 0.000 0.269 46 G HA3 0.142 4.133 3.960 0.052 0.000 0.269 46 G C 0.859 175.920 174.900 0.268 0.000 1.416 46 G CA -0.488 44.842 45.100 0.383 0.000 1.052 46 G HN 0.599 nan 8.290 nan 0.000 0.542 47 L N -1.318 119.931 121.223 0.044 0.000 2.017 47 L HA 0.049 4.420 4.340 0.052 0.000 0.208 47 L C 0.605 177.414 176.870 -0.102 0.000 1.073 47 L CA 0.802 55.488 54.840 -0.256 0.000 0.745 47 L CB -0.485 41.177 42.059 -0.662 0.000 0.894 47 L HN 0.109 nan 8.230 nan 0.000 0.432 48 L N -1.255 119.927 121.223 -0.069 0.000 2.323 48 L HA 0.556 4.927 4.340 0.052 0.000 0.265 48 L C -0.294 176.648 176.870 0.120 0.000 1.012 48 L CA -0.450 54.395 54.840 0.009 0.000 0.820 48 L CB 2.010 44.016 42.059 -0.089 0.000 1.334 48 L HN -0.032 nan 8.230 nan 0.000 0.427 49 I N -3.251 117.415 120.570 0.159 0.000 3.145 49 I HA 0.688 4.889 4.170 0.052 0.000 0.313 49 I C -0.620 175.594 176.117 0.162 0.000 1.122 49 I CA -0.700 60.696 61.300 0.160 0.000 0.987 49 I CB 2.301 40.289 38.000 -0.019 0.000 1.236 49 I HN 0.341 nan 8.210 nan 0.000 0.453 50 S N 1.788 117.616 115.700 0.214 0.000 2.554 50 S HA 0.276 4.777 4.470 0.052 0.000 0.278 50 S C -0.547 174.124 174.600 0.118 0.000 1.242 50 S CA -0.617 57.717 58.200 0.224 0.000 1.051 50 S CB 0.937 64.320 63.200 0.305 0.000 0.986 50 S HN 0.801 nan 8.310 nan 0.000 0.502 51 D N 0.728 121.216 120.400 0.148 0.000 2.440 51 D HA 0.038 4.709 4.640 0.052 0.000 0.269 51 D C 1.641 178.008 176.300 0.111 0.000 1.249 51 D CA -0.583 53.490 54.000 0.121 0.000 1.055 51 D CB -0.287 40.629 40.800 0.193 0.000 1.104 51 D HN 0.281 nan 8.370 nan 0.000 0.561 52 V N -3.027 116.948 119.914 0.102 0.000 2.913 52 V HA -0.066 4.086 4.120 0.052 0.000 0.260 52 V C 1.275 177.380 176.094 0.017 0.000 1.098 52 V CA 1.453 63.803 62.300 0.083 0.000 1.121 52 V CB -1.097 30.777 31.823 0.084 0.000 0.714 52 V HN 0.535 nan 8.190 nan 0.000 0.487 53 E N 0.429 120.610 120.200 -0.031 0.000 2.498 53 E HA 0.402 4.784 4.350 0.052 0.000 0.203 53 E C 1.551 177.988 176.600 -0.271 0.000 1.013 53 E CA 0.439 56.743 56.400 -0.161 0.000 0.927 53 E CB 0.722 30.314 29.700 -0.182 0.000 1.012 53 E HN 0.768 nan 8.360 nan 0.000 0.482 54 G N 1.674 110.389 108.800 -0.141 0.000 2.176 54 G HA2 -0.237 3.754 3.960 0.052 0.000 0.232 54 G HA3 -0.237 3.754 3.960 0.052 0.000 0.232 54 G C -0.184 174.699 174.900 -0.029 0.000 0.986 54 G CA -0.169 44.891 45.100 -0.067 0.000 0.643 54 G HN 0.414 nan 8.290 nan 0.000 0.522 55 H N 1.522 120.680 119.070 0.147 0.000 2.683 55 H HA 0.430 5.002 4.556 0.027 0.000 0.339 55 H C -2.201 173.255 175.328 0.213 0.000 1.081 55 H CA -1.421 54.734 56.048 0.178 0.000 1.432 55 H CB 0.757 30.621 29.762 0.170 0.000 1.462 55 H HN 0.099 nan 8.280 nan 0.000 0.557 56 P HA -0.000 nan 4.420 nan 0.000 0.262 56 P C -0.738 176.809 177.300 0.411 0.000 1.199 56 P CA 0.459 63.781 63.100 0.369 0.000 0.763 56 P CB 0.760 32.736 31.700 0.461 0.000 0.790 57 S N 4.208 120.122 115.700 0.357 0.000 2.685 57 S HA 0.609 5.110 4.470 0.052 0.000 0.282 57 S C -2.873 171.972 174.600 0.409 0.000 1.159 57 S CA -1.712 56.721 58.200 0.389 0.000 0.833 57 S CB 1.062 64.431 63.200 0.281 0.000 1.151 57 S HN 0.186 nan 8.310 nan 0.000 0.485 58 P HA 0.237 nan 4.420 nan 0.000 0.264 58 P C 0.073 177.567 177.300 0.324 0.000 1.193 58 P CA 0.354 63.713 63.100 0.431 0.000 0.763 58 P CB 0.259 32.144 31.700 0.309 0.000 0.810 59 G N 1.523 110.482 108.800 0.265 0.000 3.306 59 G HA2 0.136 4.127 3.960 0.052 0.000 0.202 59 G HA3 0.136 4.127 3.960 0.052 0.000 0.202 59 G C 1.010 176.026 174.900 0.193 0.000 1.673 59 G CA -0.267 45.011 45.100 0.296 0.000 0.776 59 G HN 0.254 nan 8.290 nan 0.000 0.740 60 V N 1.842 121.846 119.914 0.151 0.000 2.427 60 V HA 0.151 4.302 4.120 0.052 0.000 0.248 60 V C 1.850 177.908 176.094 -0.059 0.000 1.051 60 V CA 1.468 63.783 62.300 0.025 0.000 1.048 60 V CB -0.800 31.105 31.823 0.137 0.000 0.666 60 V HN 0.613 nan 8.190 nan 0.000 0.456 61 A N 0.837 123.667 122.820 0.016 0.000 2.362 61 A HA 0.301 4.652 4.320 0.052 0.000 0.276 61 A C 1.234 178.969 177.584 0.251 0.000 1.153 61 A CA -0.062 52.072 52.037 0.161 0.000 0.813 61 A CB 0.159 19.351 19.000 0.319 0.000 1.081 61 A HN 0.638 nan 8.150 nan 0.000 0.507 62 E N 2.515 122.807 120.200 0.154 0.000 2.318 62 E HA 0.054 4.436 4.350 0.052 0.000 0.193 62 E C 0.216 176.885 176.600 0.114 0.000 0.998 62 E CA 0.700 57.146 56.400 0.077 0.000 0.859 62 E CB -0.083 29.569 29.700 -0.080 0.000 0.812 62 E HN 0.693 nan 8.360 nan 0.000 0.492 63 K N -0.394 120.145 120.400 0.231 0.000 2.587 63 K HA 0.486 4.837 4.320 0.052 0.000 0.276 63 K C -1.896 174.918 176.600 0.357 0.000 0.956 63 K CA -1.081 55.217 56.287 0.018 0.000 0.857 63 K CB 1.011 33.447 32.500 -0.108 0.000 1.431 63 K HN 0.149 nan 8.250 nan 0.000 0.420 64 W N 0.080 121.457 121.300 0.128 0.000 3.137 64 W HA 0.687 5.374 4.660 0.045 0.000 0.324 64 W C -1.502 174.980 176.519 -0.062 0.000 1.253 64 W CA -0.582 56.742 57.345 -0.035 0.000 1.183 64 W CB 1.123 30.472 29.460 -0.184 0.000 1.424 64 W HN 0.622 nan 8.180 nan 0.000 0.566 65 E N 1.161 121.391 120.200 0.049 0.000 2.416 65 E HA 0.515 4.896 4.350 0.052 0.000 0.273 65 E C -1.284 175.182 176.600 -0.222 0.000 0.935 65 E CA -1.152 55.204 56.400 -0.073 0.000 0.784 65 E CB 2.092 31.741 29.700 -0.085 0.000 1.301 65 E HN 0.521 nan 8.360 nan 0.000 0.454 66 N N -0.371 118.076 118.700 -0.421 0.000 2.242 66 N HA 0.417 5.188 4.740 0.052 0.000 0.292 66 N C -1.443 173.707 175.510 -0.600 0.000 1.125 66 N CA -0.981 51.580 53.050 -0.816 0.000 0.783 66 N CB 1.555 39.049 38.487 -1.655 0.000 1.558 66 N HN 0.069 nan 8.380 nan 0.000 0.472 67 K N 1.372 121.435 120.400 -0.562 0.000 2.449 67 K HA 0.223 4.575 4.320 0.052 0.000 0.257 67 K C -0.915 175.433 176.600 -0.420 0.000 0.989 67 K CA -0.117 55.927 56.287 -0.405 0.000 0.916 67 K CB 0.093 32.433 32.500 -0.266 0.000 1.136 67 K HN 0.805 nan 8.250 nan 0.000 0.439 68 D N 3.718 123.820 120.400 -0.496 0.000 2.983 68 D HA -0.233 4.438 4.640 0.052 0.000 0.225 68 D C -0.207 175.892 176.300 -0.334 0.000 1.174 68 D CA 0.994 54.731 54.000 -0.439 0.000 0.831 68 D CB -1.166 39.513 40.800 -0.202 0.000 1.104 68 D HN 0.686 nan 8.370 nan 0.000 0.421 69 F N -2.278 117.525 119.950 -0.246 0.000 3.006 69 F HA -0.321 4.237 4.527 0.052 0.000 0.289 69 F C 1.590 177.425 175.800 0.059 0.000 0.772 69 F CA 1.471 59.397 58.000 -0.124 0.000 1.162 69 F CB -2.147 36.936 39.000 0.138 0.000 1.382 69 F HN 0.214 nan 8.300 nan 0.000 0.406 70 K N -1.050 119.341 120.400 -0.015 0.000 2.424 70 K HA 0.409 4.760 4.320 0.052 0.000 0.198 70 K C 0.183 176.791 176.600 0.014 0.000 1.190 70 K CA 0.638 56.957 56.287 0.054 0.000 0.935 70 K CB 1.177 33.677 32.500 -0.000 0.000 1.087 70 K HN 0.008 nan 8.250 nan 0.000 0.524 71 V N 1.945 121.760 119.914 -0.165 0.000 2.350 71 V HA 0.258 4.410 4.120 0.052 0.000 0.285 71 V C -1.522 174.425 176.094 -0.245 0.000 1.014 71 V CA -0.715 61.516 62.300 -0.114 0.000 0.831 71 V CB 0.652 32.404 31.823 -0.118 0.000 1.000 71 V HN 0.172 nan 8.190 nan 0.000 0.433 72 W N 2.633 123.867 121.300 -0.109 0.000 2.376 72 W HA 0.635 5.326 4.660 0.051 0.000 0.312 72 W C 0.274 176.607 176.519 -0.310 0.000 1.060 72 W CA -0.424 56.827 57.345 -0.157 0.000 1.221 72 W CB 1.815 31.312 29.460 0.063 0.000 1.281 72 W HN 0.365 nan 8.180 nan 0.000 0.456 73 T N 4.323 118.708 114.554 -0.282 0.000 2.770 73 T HA 0.488 4.869 4.350 0.052 0.000 0.283 73 T C -1.036 173.337 174.700 -0.545 0.000 0.988 73 T CA -0.520 61.386 62.100 -0.323 0.000 0.957 73 T CB 0.317 69.043 68.868 -0.237 0.000 0.930 73 T HN -0.026 nan 8.240 nan 0.000 0.443 74 F N 2.817 122.707 119.950 -0.099 0.000 2.411 74 F HA 0.324 4.881 4.527 0.050 0.000 0.352 74 F C 0.953 176.622 175.800 -0.218 0.000 1.123 74 F CA -1.007 56.971 58.000 -0.036 0.000 1.044 74 F CB 0.999 40.037 39.000 0.062 0.000 1.135 74 F HN 0.503 nan 8.300 nan 0.000 0.461 75 H N 5.470 124.707 119.070 0.279 0.000 2.761 75 H HA 0.300 4.886 4.556 0.051 0.000 0.284 75 H C -0.169 175.240 175.328 0.135 0.000 1.105 75 H CA -0.360 55.786 56.048 0.163 0.000 1.352 75 H CB 0.681 30.494 29.762 0.085 0.000 1.423 75 H HN 0.460 nan 8.280 nan 0.000 0.464 76 L N 4.144 125.479 121.223 0.185 0.000 2.367 76 L HA 0.226 4.597 4.340 0.052 0.000 0.275 76 L C 1.200 178.075 176.870 0.008 0.000 1.129 76 L CA -0.599 54.298 54.840 0.096 0.000 0.839 76 L CB 0.539 42.669 42.059 0.119 0.000 1.133 76 L HN 0.475 nan 8.230 nan 0.000 0.453 77 R N 1.848 122.277 120.500 -0.118 0.000 2.623 77 R HA 0.012 4.383 4.340 0.052 0.000 0.271 77 R C 0.115 176.271 176.300 -0.239 0.000 1.043 77 R CA -0.197 55.763 56.100 -0.233 0.000 1.083 77 R CB 0.575 30.618 30.300 -0.428 0.000 0.974 77 R HN 0.636 nan 8.270 nan 0.000 0.436 78 E N 1.164 121.176 120.200 -0.312 0.000 2.418 78 E HA -0.136 4.246 4.350 0.052 0.000 0.197 78 E C 0.456 176.965 176.600 -0.152 0.000 1.026 78 E CA 0.942 57.105 56.400 -0.396 0.000 0.862 78 E CB 0.074 29.519 29.700 -0.424 0.000 0.799 78 E HN 0.741 nan 8.360 nan 0.000 0.518 79 N N 0.397 119.030 118.700 -0.111 0.000 2.235 79 N HA 0.068 4.839 4.740 0.052 0.000 0.209 79 N C -0.237 175.289 175.510 0.028 0.000 1.122 79 N CA -0.068 52.971 53.050 -0.018 0.000 0.845 79 N CB 0.231 38.720 38.487 0.002 0.000 1.004 79 N HN -0.075 nan 8.380 nan 0.000 0.499 80 A N 0.771 123.581 122.820 -0.016 0.000 2.454 80 A HA 0.431 4.782 4.320 0.052 0.000 0.260 80 A C 0.020 177.642 177.584 0.064 0.000 1.106 80 A CA -0.008 52.049 52.037 0.033 0.000 0.780 80 A CB 0.218 19.205 19.000 -0.021 0.000 1.044 80 A HN 0.352 nan 8.150 nan 0.000 0.498 81 K N 1.303 121.749 120.400 0.077 0.000 2.512 81 K HA 0.397 4.749 4.320 0.052 0.000 0.263 81 K C -1.378 175.240 176.600 0.030 0.000 0.966 81 K CA -0.530 55.804 56.287 0.078 0.000 0.851 81 K CB 1.594 34.180 32.500 0.142 0.000 1.395 81 K HN 0.749 nan 8.250 nan 0.000 0.440 82 W N 0.547 121.930 121.300 0.137 0.000 2.141 82 W HA 0.042 4.735 4.660 0.056 0.000 0.354 82 W C 1.717 178.294 176.519 0.096 0.000 1.297 82 W CA -0.059 57.356 57.345 0.118 0.000 1.380 82 W CB 0.669 30.190 29.460 0.102 0.000 1.168 82 W HN 0.747 nan 8.180 nan 0.000 0.639 83 S N -0.494 115.422 115.700 0.361 0.000 2.469 83 S HA -0.236 4.265 4.470 0.052 0.000 0.238 83 S C 0.939 175.644 174.600 0.174 0.000 0.998 83 S CA 1.483 59.806 58.200 0.205 0.000 0.957 83 S CB -0.519 62.771 63.200 0.151 0.000 0.764 83 S HN 0.614 nan 8.310 nan 0.000 0.514 84 D N 0.141 120.662 120.400 0.202 0.000 2.328 84 D HA 0.291 4.962 4.640 0.052 0.000 0.226 84 D C 1.395 177.779 176.300 0.140 0.000 1.066 84 D CA 0.497 54.581 54.000 0.140 0.000 0.861 84 D CB -0.584 40.281 40.800 0.107 0.000 0.912 84 D HN 0.525 nan 8.370 nan 0.000 0.521 85 G N 0.135 109.038 108.800 0.172 0.000 2.199 85 G HA2 -0.277 3.715 3.960 0.052 0.000 0.254 85 G HA3 -0.277 3.715 3.960 0.052 0.000 0.254 85 G C 0.526 175.531 174.900 0.174 0.000 0.982 85 G CA 0.483 45.674 45.100 0.151 0.000 0.632 85 G HN 0.804 nan 8.290 nan 0.000 0.529 86 T N 0.045 114.733 114.554 0.224 0.000 2.904 86 T HA 0.625 5.007 4.350 0.052 0.000 0.290 86 T C -2.277 172.628 174.700 0.341 0.000 1.018 86 T CA -1.403 60.842 62.100 0.242 0.000 1.075 86 T CB 2.217 71.203 68.868 0.197 0.000 0.986 86 T HN 0.105 nan 8.240 nan 0.000 0.523 87 P HA 0.269 nan 4.420 nan 0.000 0.271 87 P C -0.660 176.837 177.300 0.327 0.000 1.218 87 P CA -0.540 62.716 63.100 0.259 0.000 0.780 87 P CB 0.406 32.241 31.700 0.225 0.000 0.901 88 V N 3.162 123.167 119.914 0.151 0.000 2.406 88 V HA 0.360 4.511 4.120 0.052 0.000 0.272 88 V C 0.939 177.147 176.094 0.189 0.000 1.043 88 V CA 0.070 62.411 62.300 0.069 0.000 0.915 88 V CB 0.529 32.219 31.823 -0.222 0.000 0.988 88 V HN 0.759 nan 8.190 nan 0.000 0.466 89 T N 1.972 116.664 114.554 0.230 0.000 2.883 89 T HA 0.683 5.064 4.350 0.052 0.000 0.284 89 T C 1.132 175.911 174.700 0.133 0.000 1.041 89 T CA -0.044 62.145 62.100 0.148 0.000 1.007 89 T CB 1.991 70.947 68.868 0.147 0.000 1.220 89 T HN 0.558 nan 8.240 nan 0.000 0.552 90 A N -0.189 122.603 122.820 -0.047 0.000 2.015 90 A HA -0.046 4.305 4.320 0.052 0.000 0.219 90 A C 2.087 179.619 177.584 -0.087 0.000 1.163 90 A CA 1.095 53.085 52.037 -0.078 0.000 0.646 90 A CB -1.248 17.688 19.000 -0.107 0.000 0.806 90 A HN 0.939 nan 8.150 nan 0.000 0.448 91 H N 0.242 119.390 119.070 0.129 0.000 2.423 91 H HA -0.090 4.497 4.556 0.053 0.000 0.297 91 H C 1.225 176.631 175.328 0.131 0.000 1.075 91 H CA 1.380 57.502 56.048 0.124 0.000 1.342 91 H CB -0.207 29.605 29.762 0.083 0.000 1.395 91 H HN 0.479 nan 8.280 nan 0.000 0.530 92 D N 0.509 121.035 120.400 0.210 0.000 2.117 92 D HA -0.115 4.557 4.640 0.052 0.000 0.197 92 D C 2.006 178.309 176.300 0.005 0.000 0.987 92 D CA 0.777 54.868 54.000 0.151 0.000 0.829 92 D CB -0.402 40.518 40.800 0.200 0.000 0.961 92 D HN 0.265 nan 8.370 nan 0.000 0.460 93 F N 0.716 120.560 119.950 -0.176 0.000 2.186 93 F HA -0.129 4.429 4.527 0.051 0.000 0.299 93 F C 2.493 178.071 175.800 -0.370 0.000 1.090 93 F CA 0.372 58.037 58.000 -0.559 0.000 1.307 93 F CB -0.460 37.635 39.000 -1.508 0.000 1.019 93 F HN -0.184 nan 8.300 nan 0.000 0.489 94 V N -0.663 119.310 119.914 0.099 0.000 2.261 94 V HA -0.338 3.813 4.120 0.052 0.000 0.246 94 V C 2.077 178.317 176.094 0.243 0.000 1.047 94 V CA 2.077 64.538 62.300 0.267 0.000 1.015 94 V CB -0.912 31.088 31.823 0.295 0.000 0.642 94 V HN 0.405 nan 8.190 nan 0.000 0.446 95 Y N 1.456 121.832 120.300 0.127 0.000 2.097 95 Y HA -0.273 4.308 4.550 0.052 0.000 0.282 95 Y C 2.742 178.724 175.900 0.136 0.000 1.152 95 Y CA 2.041 60.203 58.100 0.103 0.000 1.136 95 Y CB -0.510 37.982 38.460 0.054 0.000 0.975 95 Y HN 0.214 nan 8.280 nan 0.000 0.498 96 S N -0.385 115.386 115.700 0.118 0.000 2.356 96 S HA -0.215 4.287 4.470 0.052 0.000 0.223 96 S C 1.518 176.275 174.600 0.262 0.000 1.032 96 S CA 1.558 59.858 58.200 0.167 0.000 1.005 96 S CB -0.716 62.639 63.200 0.259 0.000 0.867 96 S HN 0.660 nan 8.310 nan 0.000 0.449 97 W N 2.134 123.463 121.300 0.048 0.000 2.425 97 W HA 0.087 4.777 4.660 0.050 0.000 0.277 97 W C 2.414 178.907 176.519 -0.044 0.000 1.231 97 W CA -0.130 57.251 57.345 0.060 0.000 1.248 97 W CB -1.025 28.570 29.460 0.224 0.000 1.117 97 W HN 0.412 nan 8.180 nan 0.000 0.568 98 Q N -0.158 119.726 119.800 0.141 0.000 2.079 98 Q HA -0.169 4.203 4.340 0.052 0.000 0.200 98 Q C 2.308 178.224 176.000 -0.139 0.000 0.974 98 Q CA 1.495 57.305 55.803 0.013 0.000 0.840 98 Q CB -0.363 28.382 28.738 0.012 0.000 0.898 98 Q HN 0.250 nan 8.270 nan 0.000 0.430 99 R N 0.522 120.836 120.500 -0.309 0.000 2.096 99 R HA -0.162 4.210 4.340 0.052 0.000 0.235 99 R C 2.190 178.221 176.300 -0.447 0.000 1.127 99 R CA 0.911 56.775 56.100 -0.392 0.000 0.968 99 R CB -0.190 29.809 30.300 -0.501 0.000 0.861 99 R HN 0.214 nan 8.270 nan 0.000 0.440 100 L N 0.578 121.430 121.223 -0.617 0.000 2.046 100 L HA -0.047 4.324 4.340 0.052 0.000 0.208 100 L C 2.188 178.914 176.870 -0.241 0.000 1.077 100 L CA 2.188 56.694 54.840 -0.557 0.000 0.747 100 L CB -0.553 41.237 42.059 -0.448 0.000 0.896 100 L HN 0.237 nan 8.230 nan 0.000 0.432 101 A N -1.439 121.292 122.820 -0.148 0.000 1.968 101 A HA -0.119 4.232 4.320 0.052 0.000 0.217 101 A C 1.022 178.564 177.584 -0.070 0.000 1.169 101 A CA 0.671 52.662 52.037 -0.077 0.000 0.638 101 A CB -0.750 18.240 19.000 -0.016 0.000 0.812 101 A HN 0.498 nan 8.150 nan 0.000 0.446 102 D N 0.179 120.528 120.400 -0.086 0.000 2.434 102 D HA 0.103 4.774 4.640 0.052 0.000 0.252 102 D C -1.478 174.789 176.300 -0.055 0.000 1.185 102 D CA -1.795 52.168 54.000 -0.062 0.000 0.886 102 D CB 1.018 41.774 40.800 -0.073 0.000 1.148 102 D HN 0.056 nan 8.370 nan 0.000 0.483 103 P HA -0.149 nan 4.420 nan 0.000 0.217 103 P C 0.875 178.160 177.300 -0.026 0.000 1.148 103 P CA 0.866 63.948 63.100 -0.030 0.000 0.828 103 P CB 0.265 31.953 31.700 -0.019 0.000 0.783 104 N N -1.132 117.556 118.700 -0.021 0.000 2.381 104 N HA -0.063 4.709 4.740 0.052 0.000 0.182 104 N C 1.395 176.900 175.510 -0.008 0.000 1.025 104 N CA 1.265 54.309 53.050 -0.010 0.000 0.888 104 N CB -0.702 37.783 38.487 -0.003 0.000 0.965 104 N HN 0.217 nan 8.380 nan 0.000 0.438 105 T N 0.575 115.116 114.554 -0.022 0.000 2.985 105 T HA 0.126 4.507 4.350 0.052 0.000 0.266 105 T C 1.050 175.746 174.700 -0.007 0.000 1.076 105 T CA 0.735 62.829 62.100 -0.011 0.000 1.135 105 T CB -0.132 68.707 68.868 -0.050 0.000 0.890 105 T HN 0.361 nan 8.240 nan 0.000 0.480 106 A N 1.764 124.568 122.820 -0.027 0.000 2.687 106 A HA -0.148 4.204 4.320 0.052 0.000 0.299 106 A C 0.897 178.455 177.584 -0.044 0.000 1.497 106 A CA 0.654 52.668 52.037 -0.038 0.000 0.751 106 A CB -2.222 16.759 19.000 -0.032 0.000 1.048 106 A HN 0.509 nan 8.150 nan 0.000 0.464 107 S N 0.229 115.908 115.700 -0.036 0.000 2.564 107 S HA 0.499 5.000 4.470 0.052 0.000 0.278 107 S C -0.197 174.378 174.600 -0.042 0.000 1.333 107 S CA -0.702 57.494 58.200 -0.007 0.000 1.048 107 S CB 0.670 63.878 63.200 0.013 0.000 0.900 107 S HN 0.418 nan 8.310 nan 0.000 0.505 108 P HA -0.023 nan 4.420 nan 0.000 0.226 108 P C 0.029 177.274 177.300 -0.092 0.000 1.153 108 P CA 1.010 64.040 63.100 -0.117 0.000 0.777 108 P CB -0.056 31.590 31.700 -0.091 0.000 0.794 109 Y N -0.731 119.560 120.300 -0.016 0.000 2.658 109 Y HA 0.451 5.033 4.550 0.053 0.000 0.276 109 Y C 2.213 178.059 175.900 -0.089 0.000 1.167 109 Y CA -0.255 57.828 58.100 -0.029 0.000 1.230 109 Y CB -0.433 38.015 38.460 -0.021 0.000 1.144 109 Y HN -0.071 nan 8.280 nan 0.000 0.529 110 A N -0.712 122.103 122.820 -0.008 0.000 1.940 110 A HA -0.197 4.154 4.320 0.052 0.000 0.219 110 A C 2.312 179.823 177.584 -0.123 0.000 1.176 110 A CA 2.216 54.214 52.037 -0.065 0.000 0.631 110 A CB -0.647 18.309 19.000 -0.073 0.000 0.814 110 A HN 0.328 nan 8.150 nan 0.000 0.446 111 S N -1.812 113.769 115.700 -0.198 0.000 2.547 111 S HA -0.084 4.417 4.470 0.052 0.000 0.235 111 S C 1.498 175.605 174.600 -0.821 0.000 0.980 111 S CA 0.702 58.662 58.200 -0.399 0.000 0.941 111 S CB -0.510 62.491 63.200 -0.333 0.000 0.763 111 S HN 0.635 nan 8.310 nan 0.000 0.532 112 Y N 2.208 122.110 120.300 -0.663 0.000 2.256 112 Y HA -0.069 4.512 4.550 0.050 0.000 0.288 112 Y C 1.695 177.364 175.900 -0.385 0.000 1.155 112 Y CA 1.013 58.782 58.100 -0.553 0.000 1.203 112 Y CB -0.328 38.022 38.460 -0.183 0.000 0.980 112 Y HN 0.228 nan 8.280 nan 0.000 0.530 113 L N -0.704 120.381 121.223 -0.230 0.000 2.291 113 L HA -0.200 4.171 4.340 0.052 0.000 0.214 113 L C 2.164 178.925 176.870 -0.181 0.000 1.120 113 L CA 1.034 55.767 54.840 -0.179 0.000 0.799 113 L CB -0.446 41.554 42.059 -0.098 0.000 0.925 113 L HN 0.254 nan 8.230 nan 0.000 0.446 114 Q N -1.087 118.568 119.800 -0.241 0.000 2.137 114 Q HA -0.134 4.237 4.340 0.052 0.000 0.198 114 Q C 2.079 177.893 176.000 -0.310 0.000 0.960 114 Q CA 1.066 56.748 55.803 -0.202 0.000 0.847 114 Q CB -0.039 28.641 28.738 -0.097 0.000 0.915 114 Q HN 0.431 nan 8.270 nan 0.000 0.448 115 Y N -0.079 120.040 120.300 -0.302 0.000 2.274 115 Y HA -0.067 4.514 4.550 0.051 0.000 0.290 115 Y C 2.352 178.029 175.900 -0.371 0.000 1.145 115 Y CA 1.128 59.051 58.100 -0.295 0.000 1.203 115 Y CB -1.002 37.355 38.460 -0.171 0.000 0.984 115 Y HN 0.133 nan 8.280 nan 0.000 0.533 116 G N -2.324 106.362 108.800 -0.190 0.000 2.939 116 G HA2 -0.046 3.946 3.960 0.052 0.000 0.210 116 G HA3 -0.046 3.946 3.960 0.052 0.000 0.210 116 G C -0.006 174.897 174.900 0.005 0.000 1.160 116 G CA 0.243 45.350 45.100 0.011 0.000 0.770 116 G HN 0.588 nan 8.290 nan 0.000 0.543 117 H N -1.072 118.017 119.070 0.032 0.000 2.839 117 H HA -0.130 4.458 4.556 0.052 0.000 0.298 117 H C 0.106 175.426 175.328 -0.013 0.000 1.224 117 H CA 0.538 56.593 56.048 0.011 0.000 1.144 117 H CB -1.975 27.789 29.762 0.002 0.000 1.372 117 H HN 0.283 nan 8.280 nan 0.000 0.408 118 I N 0.848 121.453 120.570 0.058 0.000 2.683 118 I HA 0.096 4.298 4.170 0.052 0.000 0.286 118 I C 1.422 177.585 176.117 0.077 0.000 1.175 118 I CA 0.854 62.199 61.300 0.076 0.000 1.429 118 I CB 0.513 38.607 38.000 0.157 0.000 1.371 118 I HN 0.418 nan 8.210 nan 0.000 0.569 119 A N 5.841 128.699 122.820 0.063 0.000 2.565 119 A HA 0.107 4.459 4.320 0.052 0.000 0.237 119 A C 1.120 178.739 177.584 0.058 0.000 1.053 119 A CA 0.111 52.182 52.037 0.056 0.000 0.755 119 A CB -0.278 18.745 19.000 0.039 0.000 0.980 119 A HN 0.912 nan 8.150 nan 0.000 0.506 120 N N -0.514 118.217 118.700 0.051 0.000 2.909 120 N HA -0.220 4.551 4.740 0.052 0.000 0.242 120 N C 0.563 176.099 175.510 0.043 0.000 0.975 120 N CA 1.204 54.281 53.050 0.045 0.000 0.921 120 N CB -1.515 36.997 38.487 0.042 0.000 1.112 120 N HN 0.785 nan 8.380 nan 0.000 0.581 121 I N 1.767 122.364 120.570 0.045 0.000 2.226 121 I HA -0.187 4.014 4.170 0.052 0.000 0.245 121 I C 1.664 177.793 176.117 0.020 0.000 1.100 121 I CA 1.871 63.189 61.300 0.029 0.000 1.374 121 I CB -0.116 37.893 38.000 0.015 0.000 1.057 121 I HN 0.055 nan 8.210 nan 0.000 0.413 122 D N 0.611 121.029 120.400 0.029 0.000 2.123 122 D HA -0.195 4.476 4.640 0.052 0.000 0.196 122 D C 1.846 178.158 176.300 0.021 0.000 0.992 122 D CA 1.512 55.528 54.000 0.027 0.000 0.833 122 D CB -0.432 40.392 40.800 0.040 0.000 0.954 122 D HN 0.393 nan 8.370 nan 0.000 0.455 123 D N -0.063 120.351 120.400 0.023 0.000 2.144 123 D HA -0.039 4.633 4.640 0.052 0.000 0.200 123 D C 2.271 178.579 176.300 0.014 0.000 0.978 123 D CA 0.300 54.311 54.000 0.019 0.000 0.833 123 D CB -0.161 40.652 40.800 0.021 0.000 0.961 123 D HN 0.256 nan 8.370 nan 0.000 0.470 124 I N 0.468 121.047 120.570 0.015 0.000 2.252 124 I HA -0.199 4.002 4.170 0.052 0.000 0.245 124 I C 2.333 178.450 176.117 0.000 0.000 1.102 124 I CA 0.654 61.960 61.300 0.010 0.000 1.385 124 I CB -0.078 37.931 38.000 0.014 0.000 1.064 124 I HN -0.049 nan 8.210 nan 0.000 0.414 125 I N 0.806 121.374 120.570 -0.003 0.000 2.286 125 I HA -0.283 3.919 4.170 0.052 0.000 0.248 125 I C 2.535 178.649 176.117 -0.006 0.000 1.115 125 I CA 1.370 62.663 61.300 -0.011 0.000 1.392 125 I CB -0.353 37.638 38.000 -0.016 0.000 1.065 125 I HN 0.194 nan 8.210 nan 0.000 0.418 126 A N -0.024 122.797 122.820 0.001 0.000 2.206 126 A HA 0.231 4.582 4.320 0.052 0.000 0.211 126 A C 1.904 179.490 177.584 0.003 0.000 1.158 126 A CA 0.914 52.953 52.037 0.004 0.000 0.761 126 A CB -0.516 18.489 19.000 0.008 0.000 0.801 126 A HN 0.581 nan 8.150 nan 0.000 0.473 127 G N -0.709 108.093 108.800 0.003 0.000 2.157 127 G HA2 -0.286 3.706 3.960 0.052 0.000 0.248 127 G HA3 -0.286 3.706 3.960 0.052 0.000 0.248 127 G C 0.935 175.839 174.900 0.007 0.000 0.979 127 G CA 0.753 45.855 45.100 0.004 0.000 0.650 127 G HN 0.525 nan 8.290 nan 0.000 0.529 128 K N -0.308 120.098 120.400 0.008 0.000 2.167 128 K HA 0.099 4.450 4.320 0.052 0.000 0.203 128 K C 1.094 177.701 176.600 0.012 0.000 1.052 128 K CA 0.834 57.127 56.287 0.010 0.000 0.956 128 K CB 0.104 32.611 32.500 0.012 0.000 0.735 128 K HN 0.326 nan 8.250 nan 0.000 0.451 129 K N 0.888 121.296 120.400 0.013 0.000 2.385 129 K HA 0.323 4.675 4.320 0.052 0.000 0.248 129 K C -2.761 173.848 176.600 0.016 0.000 0.955 129 K CA -2.267 54.030 56.287 0.016 0.000 0.816 129 K CB 1.932 34.444 32.500 0.020 0.000 1.250 129 K HN -0.181 nan 8.250 nan 0.000 0.434 130 P HA 0.050 nan 4.420 nan 0.000 0.274 130 P C -0.056 177.257 177.300 0.022 0.000 1.231 130 P CA -0.102 63.009 63.100 0.018 0.000 0.790 130 P CB 0.888 32.600 31.700 0.021 0.000 0.951 131 A N 2.193 125.024 122.820 0.019 0.000 2.070 131 A HA -0.133 4.218 4.320 0.052 0.000 0.220 131 A C 1.785 179.394 177.584 0.042 0.000 1.159 131 A CA 2.081 54.131 52.037 0.022 0.000 0.656 131 A CB -1.829 17.171 19.000 0.000 0.000 0.800 131 A HN 0.665 nan 8.150 nan 0.000 0.453 132 T N -2.831 111.750 114.554 0.045 0.000 3.098 132 T HA -0.061 4.320 4.350 0.052 0.000 0.266 132 T C 0.856 175.591 174.700 0.058 0.000 1.145 132 T CA 1.367 63.503 62.100 0.059 0.000 1.092 132 T CB -0.312 68.589 68.868 0.056 0.000 0.908 132 T HN 0.346 nan 8.240 nan 0.000 0.526 133 D N 0.215 120.645 120.400 0.049 0.000 2.355 133 D HA 0.220 4.891 4.640 0.052 0.000 0.218 133 D C 0.415 176.748 176.300 0.055 0.000 1.004 133 D CA -0.200 53.828 54.000 0.046 0.000 0.880 133 D CB -0.232 40.590 40.800 0.036 0.000 0.911 133 D HN 0.291 nan 8.370 nan 0.000 0.528 134 L N 0.475 121.741 121.223 0.071 0.000 2.514 134 L HA 0.201 4.572 4.340 0.052 0.000 0.280 134 L C 1.337 178.261 176.870 0.090 0.000 1.223 134 L CA 0.254 55.150 54.840 0.093 0.000 0.864 134 L CB 0.691 42.830 42.059 0.133 0.000 1.118 134 L HN 0.043 nan 8.230 nan 0.000 0.494 135 G N 5.177 114.028 108.800 0.086 0.000 3.325 135 G HA2 0.376 4.367 3.960 0.052 0.000 0.242 135 G HA3 0.376 4.367 3.960 0.052 0.000 0.242 135 G C -0.368 174.552 174.900 0.033 0.000 1.120 135 G CA 0.434 45.568 45.100 0.056 0.000 1.778 135 G HN 0.726 nan 8.290 nan 0.000 0.610 136 V N -2.235 117.697 119.914 0.030 0.000 2.876 136 V HA 0.972 5.124 4.120 0.052 0.000 0.312 136 V C -0.671 175.399 176.094 -0.041 0.000 1.085 136 V CA -1.472 60.777 62.300 -0.085 0.000 0.945 136 V CB 2.070 33.904 31.823 0.017 0.000 1.017 136 V HN 0.504 nan 8.190 nan 0.000 0.428 137 K N 2.543 122.864 120.400 -0.132 0.000 2.568 137 K HA 0.873 5.224 4.320 0.052 0.000 0.273 137 K C -1.124 175.489 176.600 0.022 0.000 0.951 137 K CA -0.448 55.839 56.287 0.001 0.000 0.854 137 K CB 2.294 34.794 32.500 -0.001 0.000 1.424 137 K HN 1.405 nan 8.250 nan 0.000 0.427 138 A N 3.414 126.287 122.820 0.089 0.000 2.252 138 A HA 0.394 4.746 4.320 0.052 0.000 0.309 138 A C 0.642 178.241 177.584 0.024 0.000 1.285 138 A CA -0.950 51.100 52.037 0.021 0.000 0.900 138 A CB -0.100 18.765 19.000 -0.225 0.000 1.157 138 A HN 0.789 nan 8.150 nan 0.000 0.536 139 L N 1.010 122.241 121.223 0.013 0.000 2.240 139 L HA 0.114 4.485 4.340 0.052 0.000 0.211 139 L C 0.485 177.382 176.870 0.044 0.000 1.106 139 L CA 0.932 55.789 54.840 0.029 0.000 0.793 139 L CB -0.441 41.631 42.059 0.021 0.000 0.927 139 L HN 0.936 nan 8.230 nan 0.000 0.446 140 D N -4.547 115.866 120.400 0.021 0.000 2.779 140 D HA 0.053 4.725 4.640 0.052 0.000 0.331 140 D C -0.062 176.187 176.300 -0.084 0.000 1.331 140 D CA -0.617 53.400 54.000 0.028 0.000 0.866 140 D CB 0.217 41.050 40.800 0.055 0.000 1.409 140 D HN -0.341 nan 8.370 nan 0.000 0.486 141 D N -1.452 118.883 120.400 -0.109 0.000 2.218 141 D HA -0.090 4.582 4.640 0.052 0.000 0.204 141 D C 0.502 176.510 176.300 -0.485 0.000 0.976 141 D CA 1.233 55.047 54.000 -0.310 0.000 0.853 141 D CB -0.059 40.526 40.800 -0.358 0.000 0.939 141 D HN 0.394 nan 8.370 nan 0.000 0.481 142 H N -1.131 117.965 119.070 0.043 0.000 2.512 142 H HA 0.304 4.892 4.556 0.052 0.000 0.276 142 H C -0.206 175.163 175.328 0.068 0.000 1.126 142 H CA 0.097 56.177 56.048 0.052 0.000 1.060 142 H CB 0.365 30.165 29.762 0.063 0.000 1.646 142 H HN -0.124 nan 8.280 nan 0.000 0.571 143 T N 1.313 115.928 114.554 0.101 0.000 2.949 143 T HA 0.213 4.594 4.350 0.052 0.000 0.300 143 T C -1.127 173.634 174.700 0.103 0.000 0.988 143 T CA -0.531 61.623 62.100 0.091 0.000 0.993 143 T CB 1.300 70.218 68.868 0.083 0.000 0.984 143 T HN 0.058 nan 8.240 nan 0.000 0.442 144 F N 3.015 122.928 119.950 -0.061 0.000 2.426 144 F HA 0.563 5.121 4.527 0.051 0.000 0.348 144 F C 0.037 175.858 175.800 0.036 0.000 1.124 144 F CA -1.159 56.798 58.000 -0.071 0.000 1.008 144 F CB 1.058 39.937 39.000 -0.201 0.000 1.139 144 F HN 0.526 nan 8.300 nan 0.000 0.452 145 E N 5.731 125.704 120.200 -0.379 0.000 2.158 145 E HA 0.544 4.926 4.350 0.052 0.000 0.271 145 E C -1.781 174.553 176.600 -0.443 0.000 0.911 145 E CA -0.698 55.527 56.400 -0.291 0.000 0.767 145 E CB 1.733 31.341 29.700 -0.154 0.000 1.120 145 E HN 0.499 nan 8.360 nan 0.000 0.405 146 V N 3.778 123.560 119.914 -0.219 0.000 2.417 146 V HA 0.336 4.488 4.120 0.052 0.000 0.291 146 V C -0.172 175.921 176.094 -0.002 0.000 1.024 146 V CA -0.624 61.605 62.300 -0.119 0.000 0.861 146 V CB 1.827 33.720 31.823 0.116 0.000 0.985 146 V HN 0.708 nan 8.190 nan 0.000 0.436 147 T N 6.669 121.211 114.554 -0.020 0.000 2.770 147 T HA 0.632 5.013 4.350 0.052 0.000 0.283 147 T C -0.235 174.462 174.700 -0.004 0.000 0.988 147 T CA -0.272 61.825 62.100 -0.005 0.000 0.957 147 T CB 0.705 69.565 68.868 -0.013 0.000 0.930 147 T HN 0.348 nan 8.240 nan 0.000 0.443 148 L N 2.047 123.264 121.223 -0.009 0.000 2.375 148 L HA 0.440 4.811 4.340 0.052 0.000 0.268 148 L C 1.620 178.501 176.870 0.018 0.000 1.058 148 L CA -0.830 54.002 54.840 -0.013 0.000 0.803 148 L CB 1.254 43.280 42.059 -0.056 0.000 1.212 148 L HN 0.711 nan 8.230 nan 0.000 0.451 149 S N -0.909 114.815 115.700 0.039 0.000 2.562 149 S HA 0.066 4.567 4.470 0.052 0.000 0.221 149 S C 0.175 174.770 174.600 -0.009 0.000 0.975 149 S CA -0.125 58.089 58.200 0.023 0.000 0.918 149 S CB -0.373 62.854 63.200 0.044 0.000 0.772 149 S HN 0.786 nan 8.310 nan 0.000 0.531 150 E N -0.652 119.535 120.200 -0.022 0.000 2.416 150 E HA 0.431 4.813 4.350 0.052 0.000 0.280 150 E C -3.561 173.041 176.600 0.004 0.000 1.055 150 E CA -2.605 53.770 56.400 -0.040 0.000 0.825 150 E CB 0.139 29.768 29.700 -0.118 0.000 1.312 150 E HN -0.066 nan 8.360 nan 0.000 0.452 151 P HA 0.109 nan 4.420 nan 0.000 0.267 151 P C -0.676 176.667 177.300 0.072 0.000 1.209 151 P CA -0.252 62.936 63.100 0.147 0.000 0.763 151 P CB 0.601 32.426 31.700 0.208 0.000 0.816 152 V N 6.808 126.798 119.914 0.127 0.000 2.380 152 V HA 0.173 4.324 4.120 0.052 0.000 0.272 152 V C -1.617 174.451 176.094 -0.043 0.000 1.011 152 V CA -1.344 60.883 62.300 -0.121 0.000 0.826 152 V CB 1.574 33.300 31.823 -0.161 0.000 1.040 152 V HN 0.397 nan 8.190 nan 0.000 0.441 153 P HA -0.139 nan 4.420 nan 0.000 0.218 153 P C 1.027 178.395 177.300 0.114 0.000 1.148 153 P CA 1.357 64.225 63.100 -0.387 0.000 0.822 153 P CB -0.018 31.296 31.700 -0.642 0.000 0.784 154 Y N -4.295 116.058 120.300 0.089 0.000 2.470 154 Y HA 0.328 4.909 4.550 0.052 0.000 0.284 154 Y C 1.800 177.560 175.900 -0.235 0.000 1.188 154 Y CA -1.144 56.926 58.100 -0.050 0.000 1.269 154 Y CB -1.527 36.904 38.460 -0.048 0.000 1.094 154 Y HN -0.221 nan 8.280 nan 0.000 0.518 155 F N 2.525 122.209 119.950 -0.443 0.000 2.063 155 F HA -0.331 4.229 4.527 0.055 0.000 0.298 155 F C 2.451 177.902 175.800 -0.582 0.000 1.109 155 F CA 1.987 59.618 58.000 -0.616 0.000 1.212 155 F CB -0.950 37.493 39.000 -0.928 0.000 0.973 155 F HN 0.323 nan 8.300 nan 0.000 0.480 156 Y N 0.032 119.931 120.300 -0.668 0.000 2.315 156 Y HA -0.143 4.436 4.550 0.047 0.000 0.288 156 Y C 2.052 177.751 175.900 -0.335 0.000 1.154 156 Y CA 1.518 59.302 58.100 -0.526 0.000 1.229 156 Y CB -1.463 36.872 38.460 -0.209 0.000 0.980 156 Y HN 0.057 nan 8.280 nan 0.000 0.540 157 K N 0.185 120.026 120.400 -0.932 0.000 2.209 157 K HA -0.105 4.246 4.320 0.052 0.000 0.204 157 K C 1.691 178.116 176.600 -0.291 0.000 1.048 157 K CA 1.460 57.440 56.287 -0.512 0.000 0.940 157 K CB -0.261 31.999 32.500 -0.400 0.000 0.729 157 K HN 0.282 nan 8.250 nan 0.000 0.451 158 L N 0.726 121.644 121.223 -0.508 0.000 2.201 158 L HA -0.108 4.264 4.340 0.052 0.000 0.212 158 L C 1.732 178.532 176.870 -0.115 0.000 1.105 158 L CA 1.300 55.897 54.840 -0.405 0.000 0.775 158 L CB -0.343 41.246 42.059 -0.784 0.000 0.913 158 L HN 0.143 nan 8.230 nan 0.000 0.440 159 L N -1.418 119.651 121.223 -0.257 0.000 2.633 159 L HA -0.109 4.262 4.340 0.052 0.000 0.235 159 L C 1.787 178.661 176.870 0.007 0.000 1.163 159 L CA 0.071 54.824 54.840 -0.145 0.000 0.859 159 L CB -0.529 41.350 42.059 -0.300 0.000 0.973 159 L HN 0.103 nan 8.230 nan 0.000 0.451 160 V N -2.074 117.879 119.914 0.065 0.000 3.541 160 V HA -0.053 4.098 4.120 0.052 0.000 0.267 160 V C 1.284 177.440 176.094 0.102 0.000 1.213 160 V CA 0.204 62.577 62.300 0.121 0.000 1.149 160 V CB -0.870 31.047 31.823 0.156 0.000 0.822 160 V HN 0.401 nan 8.190 nan 0.000 0.462 161 H N 1.492 120.543 119.070 -0.032 0.000 2.629 161 H HA 0.107 4.693 4.556 0.051 0.000 0.357 161 H C -1.600 173.587 175.328 -0.235 0.000 1.121 161 H CA -1.488 54.438 56.048 -0.203 0.000 1.406 161 H CB 2.085 31.585 29.762 -0.435 0.000 1.456 161 H HN 0.016 nan 8.280 nan 0.000 0.579 162 P HA -0.133 nan 4.420 nan 0.000 0.216 162 P C 1.487 178.600 177.300 -0.312 0.000 1.150 162 P CA 1.280 64.101 63.100 -0.465 0.000 0.843 162 P CB 0.230 31.616 31.700 -0.523 0.000 0.787 163 S N -0.536 114.974 115.700 -0.317 0.000 2.400 163 S HA -0.103 4.399 4.470 0.052 0.000 0.232 163 S C 1.572 176.139 174.600 -0.056 0.000 1.025 163 S CA 1.596 59.714 58.200 -0.136 0.000 0.993 163 S CB -0.987 62.065 63.200 -0.248 0.000 0.808 163 S HN 0.153 nan 8.310 nan 0.000 0.478 164 V N -0.880 118.986 119.914 -0.081 0.000 3.421 164 V HA 0.356 4.507 4.120 0.052 0.000 0.316 164 V C 0.340 176.629 176.094 0.326 0.000 1.347 164 V CA -0.491 61.786 62.300 -0.038 0.000 1.183 164 V CB -0.369 31.313 31.823 -0.235 0.000 1.092 164 V HN 0.094 nan 8.190 nan 0.000 0.433 165 S N 2.966 118.760 115.700 0.157 0.000 2.617 165 S HA 0.516 5.017 4.470 0.052 0.000 0.269 165 S C -2.289 172.326 174.600 0.026 0.000 1.292 165 S CA -0.604 57.685 58.200 0.148 0.000 1.010 165 S CB 1.190 64.436 63.200 0.076 0.000 0.944 165 S HN 0.483 nan 8.310 nan 0.000 0.536 166 P HA 0.348 nan 4.420 nan 0.000 0.282 166 P C -1.033 176.338 177.300 0.117 0.000 1.249 166 P CA -0.453 62.521 63.100 -0.210 0.000 0.806 166 P CB 0.758 32.110 31.700 -0.580 0.000 0.984 167 V N -1.354 118.630 119.914 0.116 0.000 2.823 167 V HA 0.643 4.794 4.120 0.052 0.000 0.312 167 V C -2.698 173.325 176.094 -0.118 0.000 1.072 167 V CA -3.038 59.246 62.300 -0.026 0.000 0.937 167 V CB 1.755 33.381 31.823 -0.327 0.000 1.013 167 V HN 0.336 nan 8.190 nan 0.000 0.430 168 P HA 0.258 nan 4.420 nan 0.000 0.277 168 P C 0.362 177.311 177.300 -0.585 0.000 1.354 168 P CA -0.193 62.464 63.100 -0.739 0.000 0.891 168 P CB 1.288 32.486 31.700 -0.836 0.000 1.058 169 K N 3.139 123.176 120.400 -0.605 0.000 2.059 169 K HA -0.211 4.141 4.320 0.052 0.000 0.212 169 K C 1.844 178.148 176.600 -0.492 0.000 1.050 169 K CA 2.491 58.296 56.287 -0.804 0.000 0.927 169 K CB -0.270 31.517 32.500 -1.188 0.000 0.714 169 K HN 0.434 nan 8.250 nan 0.000 0.447 170 S N 0.382 115.851 115.700 -0.386 0.000 2.370 170 S HA -0.172 4.329 4.470 0.052 0.000 0.226 170 S C 2.216 176.718 174.600 -0.164 0.000 1.033 170 S CA 1.152 59.203 58.200 -0.248 0.000 1.011 170 S CB -0.559 62.523 63.200 -0.197 0.000 0.852 170 S HN 0.448 nan 8.310 nan 0.000 0.457 171 A N 1.582 124.330 122.820 -0.119 0.000 1.898 171 A HA 0.102 4.453 4.320 0.052 0.000 0.216 171 A C 2.443 180.080 177.584 0.089 0.000 1.181 171 A CA 1.475 53.601 52.037 0.149 0.000 0.620 171 A CB -1.124 18.007 19.000 0.217 0.000 0.819 171 A HN 0.416 nan 8.150 nan 0.000 0.442 172 V N 0.371 120.108 119.914 -0.295 0.000 2.287 172 V HA -0.296 3.855 4.120 0.052 0.000 0.248 172 V C 2.438 178.475 176.094 -0.095 0.000 1.053 172 V CA 2.389 64.471 62.300 -0.363 0.000 1.027 172 V CB -0.872 30.645 31.823 -0.510 0.000 0.646 172 V HN 0.635 nan 8.190 nan 0.000 0.447 173 E N -0.214 119.908 120.200 -0.129 0.000 2.106 173 E HA -0.247 4.134 4.350 0.052 0.000 0.192 173 E C 2.265 178.784 176.600 -0.135 0.000 0.984 173 E CA 1.269 57.607 56.400 -0.103 0.000 0.806 173 E CB -0.101 29.519 29.700 -0.133 0.000 0.750 173 E HN 0.550 nan 8.360 nan 0.000 0.458 174 K N 0.101 120.363 120.400 -0.230 0.000 2.116 174 K HA -0.057 4.294 4.320 0.052 0.000 0.203 174 K C 1.209 177.456 176.600 -0.589 0.000 1.052 174 K CA 0.952 56.948 56.287 -0.484 0.000 0.952 174 K CB 0.149 32.187 32.500 -0.770 0.000 0.729 174 K HN 0.009 nan 8.250 nan 0.000 0.446 175 F N 0.086 120.078 119.950 0.070 0.000 2.704 175 F HA 0.318 4.877 4.527 0.052 0.000 0.304 175 F C 1.393 177.278 175.800 0.143 0.000 1.094 175 F CA 0.230 58.297 58.000 0.112 0.000 1.275 175 F CB 0.445 39.541 39.000 0.160 0.000 1.073 175 F HN 0.272 nan 8.300 nan 0.000 0.586 176 G N 1.298 110.254 108.800 0.260 0.000 2.583 176 G HA2 -0.371 3.620 3.960 0.052 0.000 0.292 176 G HA3 -0.371 3.620 3.960 0.052 0.000 0.292 176 G C 0.824 175.951 174.900 0.378 0.000 1.203 176 G CA 0.627 45.870 45.100 0.239 0.000 0.987 176 G HN 0.246 nan 8.290 nan 0.000 0.554 177 D N 0.855 121.416 120.400 0.269 0.000 2.309 177 D HA -0.033 4.639 4.640 0.052 0.000 0.212 177 D C 1.983 178.389 176.300 0.176 0.000 0.968 177 D CA 1.344 55.485 54.000 0.235 0.000 0.882 177 D CB -0.063 40.818 40.800 0.135 0.000 0.918 177 D HN 0.553 nan 8.370 nan 0.000 0.503 178 K N 0.992 121.509 120.400 0.196 0.000 2.437 178 K HA 0.030 4.381 4.320 0.052 0.000 0.198 178 K C 1.741 178.422 176.600 0.135 0.000 1.024 178 K CA -0.353 56.002 56.287 0.113 0.000 1.148 178 K CB -0.002 32.562 32.500 0.107 0.000 0.860 178 K HN 0.353 nan 8.250 nan 0.000 0.515 179 W N 1.051 122.434 121.300 0.139 0.000 2.392 179 W HA -0.146 4.544 4.660 0.051 0.000 0.279 179 W C 0.904 177.467 176.519 0.073 0.000 1.225 179 W CA 1.521 58.939 57.345 0.122 0.000 1.233 179 W CB -0.899 28.670 29.460 0.182 0.000 1.122 179 W HN -0.016 nan 8.180 nan 0.000 0.561 180 T N -0.949 113.273 114.554 -0.554 0.000 3.148 180 T HA -0.002 4.379 4.350 0.052 0.000 0.253 180 T C 0.923 175.571 174.700 -0.087 0.000 1.134 180 T CA 0.121 61.913 62.100 -0.514 0.000 1.051 180 T CB -0.176 68.341 68.868 -0.584 0.000 0.959 180 T HN -0.071 nan 8.240 nan 0.000 0.525 181 Q N 1.893 121.660 119.800 -0.055 0.000 2.421 181 Q HA 0.184 4.556 4.340 0.052 0.000 0.255 181 Q C -1.569 174.424 176.000 -0.012 0.000 1.013 181 Q CA -2.063 53.737 55.803 -0.006 0.000 0.895 181 Q CB 1.058 29.753 28.738 -0.073 0.000 1.271 181 Q HN 0.136 nan 8.270 nan 0.000 0.460 182 P HA -0.196 nan 4.420 nan 0.000 0.217 182 P C 0.591 177.876 177.300 -0.024 0.000 1.151 182 P CA 2.093 65.204 63.100 0.018 0.000 0.849 182 P CB 0.164 31.888 31.700 0.040 0.000 0.787 183 A N -1.127 121.656 122.820 -0.063 0.000 2.066 183 A HA -0.102 4.249 4.320 0.052 0.000 0.218 183 A C 1.883 179.364 177.584 -0.173 0.000 1.157 183 A CA 1.340 53.322 52.037 -0.092 0.000 0.670 183 A CB -0.739 18.204 19.000 -0.095 0.000 0.804 183 A HN 0.156 nan 8.150 nan 0.000 0.453 184 N N -1.027 117.519 118.700 -0.256 0.000 2.407 184 N HA 0.175 4.947 4.740 0.052 0.000 0.182 184 N C 0.502 175.959 175.510 -0.087 0.000 1.079 184 N CA -0.167 52.631 53.050 -0.421 0.000 0.882 184 N CB 0.133 38.114 38.487 -0.842 0.000 1.106 184 N HN 0.508 nan 8.380 nan 0.000 0.461 185 I N 1.794 122.372 120.570 0.013 0.000 2.813 185 I HA -0.017 4.184 4.170 0.052 0.000 0.287 185 I C -0.676 175.547 176.117 0.176 0.000 1.196 185 I CA 0.077 61.478 61.300 0.167 0.000 1.421 185 I CB 0.664 38.704 38.000 0.066 0.000 1.365 185 I HN -0.294 nan 8.210 nan 0.000 0.591 186 V N 5.729 125.814 119.914 0.284 0.000 2.577 186 V HA 0.451 4.602 4.120 0.052 0.000 0.303 186 V C -0.181 176.148 176.094 0.391 0.000 1.042 186 V CA -0.480 61.958 62.300 0.231 0.000 0.872 186 V CB 1.841 33.704 31.823 0.067 0.000 0.998 186 V HN 0.876 nan 8.190 nan 0.000 0.423 187 T N 0.037 114.789 114.554 0.330 0.000 2.916 187 T HA 0.478 4.859 4.350 0.052 0.000 0.292 187 T C 0.174 175.018 174.700 0.239 0.000 1.055 187 T CA -0.655 61.550 62.100 0.174 0.000 1.009 187 T CB 2.126 70.826 68.868 -0.279 0.000 1.118 187 T HN 0.638 nan 8.240 nan 0.000 0.497 188 N N -0.261 118.440 118.700 0.001 0.000 2.170 188 N HA 0.212 4.984 4.740 0.052 0.000 0.222 188 N C 0.638 176.115 175.510 -0.056 0.000 1.218 188 N CA -0.326 52.648 53.050 -0.126 0.000 0.889 188 N CB 0.385 38.512 38.487 -0.600 0.000 1.083 188 N HN 0.810 nan 8.380 nan 0.000 0.520 189 G N 0.084 108.781 108.800 -0.171 0.000 2.510 189 G HA2 0.504 4.495 3.960 0.052 0.000 0.280 189 G HA3 0.504 4.495 3.960 0.052 0.000 0.280 189 G C 0.809 175.292 174.900 -0.695 0.000 1.386 189 G CA 0.028 44.924 45.100 -0.339 0.000 1.047 189 G HN 0.214 nan 8.290 nan 0.000 0.527 190 A N -1.782 120.447 122.820 -0.984 0.000 2.119 190 A HA 0.308 4.659 4.320 0.052 0.000 0.217 190 A C 0.377 177.444 177.584 -0.862 0.000 1.153 190 A CA 0.861 52.254 52.037 -1.074 0.000 0.692 190 A CB -0.316 18.155 19.000 -0.881 0.000 0.799 190 A HN 0.453 nan 8.150 nan 0.000 0.458 191 Y N -0.663 119.495 120.300 -0.236 0.000 2.630 191 Y HA 0.541 5.120 4.550 0.048 0.000 0.337 191 Y C 0.206 176.024 175.900 -0.138 0.000 1.051 191 Y CA -1.106 56.911 58.100 -0.137 0.000 1.121 191 Y CB 1.536 39.935 38.460 -0.102 0.000 1.299 191 Y HN 0.155 nan 8.280 nan 0.000 0.498 192 K N 0.490 120.932 120.400 0.069 0.000 2.443 192 K HA 0.663 5.015 4.320 0.052 0.000 0.251 192 K C -1.887 174.720 176.600 0.012 0.000 0.972 192 K CA -1.115 55.173 56.287 0.003 0.000 0.833 192 K CB 2.293 34.799 32.500 0.011 0.000 1.317 192 K HN 0.489 nan 8.250 nan 0.000 0.441 193 L N 2.143 123.352 121.223 -0.024 0.000 2.319 193 L HA 0.223 4.595 4.340 0.052 0.000 0.280 193 L C 0.960 177.840 176.870 0.015 0.000 1.099 193 L CA 0.544 55.371 54.840 -0.021 0.000 0.828 193 L CB 0.787 42.819 42.059 -0.044 0.000 1.150 193 L HN 0.927 nan 8.230 nan 0.000 0.442 194 K N 3.135 123.551 120.400 0.026 0.000 2.240 194 K HA 0.165 4.516 4.320 0.052 0.000 0.202 194 K C 0.083 176.712 176.600 0.049 0.000 1.053 194 K CA 0.082 56.390 56.287 0.036 0.000 0.973 194 K CB 0.367 32.889 32.500 0.036 0.000 0.924 194 K HN 0.665 nan 8.250 nan 0.000 0.477 195 N N -0.720 118.019 118.700 0.065 0.000 2.331 195 N HA 0.154 4.925 4.740 0.052 0.000 0.280 195 N C -2.390 173.233 175.510 0.189 0.000 1.155 195 N CA -0.500 52.610 53.050 0.101 0.000 0.822 195 N CB 1.555 40.084 38.487 0.071 0.000 1.619 195 N HN 0.114 nan 8.380 nan 0.000 0.476 196 W N 4.435 125.718 121.300 -0.029 0.000 2.664 196 W HA 0.472 5.166 4.660 0.056 0.000 0.314 196 W C -1.845 174.657 176.519 -0.028 0.000 1.010 196 W CA -0.691 56.635 57.345 -0.032 0.000 1.306 196 W CB 0.350 29.780 29.460 -0.049 0.000 1.254 196 W HN 0.144 nan 8.180 nan 0.000 0.404 197 V N 6.828 126.894 119.914 0.255 0.000 2.311 197 V HA 0.221 4.372 4.120 0.052 0.000 0.275 197 V C 0.355 176.506 176.094 0.095 0.000 1.022 197 V CA -1.034 61.307 62.300 0.068 0.000 0.830 197 V CB 0.929 32.786 31.823 0.056 0.000 1.012 197 V HN 0.195 nan 8.190 nan 0.000 0.452 198 V N 5.600 125.472 119.914 -0.070 0.000 2.509 198 V HA 0.018 4.169 4.120 0.052 0.000 0.297 198 V C 1.202 177.320 176.094 0.041 0.000 1.014 198 V CA 0.838 63.133 62.300 -0.009 0.000 1.127 198 V CB -0.754 30.981 31.823 -0.148 0.000 0.925 198 V HN 1.154 nan 8.190 nan 0.000 0.480 199 N N 2.488 121.242 118.700 0.089 0.000 2.829 199 N HA -0.183 4.588 4.740 0.052 0.000 0.250 199 N C 0.805 176.343 175.510 0.047 0.000 1.090 199 N CA 1.152 54.237 53.050 0.058 0.000 0.781 199 N CB -0.463 38.045 38.487 0.034 0.000 1.124 199 N HN 0.893 nan 8.380 nan 0.000 0.559 200 E N -0.645 119.594 120.200 0.066 0.000 3.441 200 E HA 0.214 4.596 4.350 0.052 0.000 0.195 200 E C 0.176 176.813 176.600 0.061 0.000 1.172 200 E CA 0.201 56.631 56.400 0.050 0.000 1.457 200 E CB 0.856 30.581 29.700 0.040 0.000 1.388 200 E HN 0.375 nan 8.360 nan 0.000 0.551 201 R N 0.080 120.639 120.500 0.098 0.000 2.765 201 R HA 0.468 4.839 4.340 0.052 0.000 0.277 201 R C -1.769 174.609 176.300 0.130 0.000 1.028 201 R CA -0.637 55.516 56.100 0.089 0.000 0.860 201 R CB 0.521 30.853 30.300 0.053 0.000 1.270 201 R HN -0.057 nan 8.270 nan 0.000 0.484 202 I N 1.984 122.597 120.570 0.073 0.000 2.418 202 I HA 0.385 4.587 4.170 0.052 0.000 0.287 202 I C -0.800 175.337 176.117 0.034 0.000 1.008 202 I CA -1.217 60.092 61.300 0.014 0.000 1.104 202 I CB 2.305 40.209 38.000 -0.160 0.000 1.264 202 I HN 0.317 nan 8.210 nan 0.000 0.438 203 V N 7.376 127.308 119.914 0.029 0.000 2.384 203 V HA 0.481 4.633 4.120 0.052 0.000 0.287 203 V C -0.057 176.043 176.094 0.010 0.000 1.020 203 V CA -0.547 61.762 62.300 0.016 0.000 0.850 203 V CB 1.693 33.528 31.823 0.020 0.000 0.987 203 V HN 0.469 nan 8.190 nan 0.000 0.436 204 L N 5.020 126.242 121.223 -0.003 0.000 2.334 204 L HA 0.740 5.112 4.340 0.052 0.000 0.276 204 L C 0.024 176.940 176.870 0.077 0.000 1.014 204 L CA -0.544 54.306 54.840 0.016 0.000 0.815 204 L CB 1.949 43.986 42.059 -0.037 0.000 1.268 204 L HN 0.802 nan 8.230 nan 0.000 0.428 205 E N 1.810 122.105 120.200 0.158 0.000 2.312 205 E HA 0.459 4.840 4.350 0.052 0.000 0.267 205 E C -0.825 175.924 176.600 0.250 0.000 0.894 205 E CA -1.158 55.356 56.400 0.190 0.000 0.773 205 E CB 2.131 31.887 29.700 0.093 0.000 1.241 205 E HN 0.426 nan 8.360 nan 0.000 0.432 206 R N 1.171 121.767 120.500 0.160 0.000 2.638 206 R HA -0.063 4.308 4.340 0.052 0.000 0.268 206 R C -0.489 175.746 176.300 -0.109 0.000 1.006 206 R CA 0.175 56.204 56.100 -0.118 0.000 1.088 206 R CB 0.260 30.517 30.300 -0.073 0.000 0.950 206 R HN 0.544 nan 8.270 nan 0.000 0.419 207 N N 5.107 123.684 118.700 -0.205 0.000 2.485 207 N HA 0.220 4.992 4.740 0.052 0.000 0.243 207 N C -2.146 173.342 175.510 -0.036 0.000 0.987 207 N CA -2.390 50.609 53.050 -0.084 0.000 0.940 207 N CB 1.613 40.047 38.487 -0.089 0.000 1.122 207 N HN 0.331 nan 8.380 nan 0.000 0.509 208 P HA -0.087 nan 4.420 nan 0.000 0.222 208 P C 0.696 178.019 177.300 0.039 0.000 1.147 208 P CA 1.007 64.115 63.100 0.012 0.000 0.790 208 P CB 0.437 32.148 31.700 0.018 0.000 0.780 209 Q N -1.958 117.881 119.800 0.067 0.000 2.432 209 Q HA -0.028 4.343 4.340 0.052 0.000 0.205 209 Q C 0.470 176.543 176.000 0.122 0.000 0.945 209 Q CA 0.050 55.909 55.803 0.093 0.000 0.924 209 Q CB -0.804 28.005 28.738 0.119 0.000 1.016 209 Q HN 0.340 nan 8.270 nan 0.000 0.503 210 Y N 2.364 122.637 120.300 -0.045 0.000 2.717 210 Y HA -0.192 4.387 4.550 0.048 0.000 0.330 210 Y C 1.354 177.214 175.900 -0.066 0.000 1.217 210 Y CA -0.468 57.577 58.100 -0.093 0.000 1.506 210 Y CB 0.279 38.605 38.460 -0.222 0.000 1.268 210 Y HN 0.255 nan 8.280 nan 0.000 0.561 211 W N 4.180 125.171 121.300 -0.515 0.000 2.350 211 W HA -0.203 4.486 4.660 0.049 0.000 0.289 211 W C 0.220 176.428 176.519 -0.518 0.000 1.215 211 W CA 1.391 58.468 57.345 -0.447 0.000 1.236 211 W CB -0.318 28.933 29.460 -0.348 0.000 1.130 211 W HN 0.530 nan 8.180 nan 0.000 0.541 212 D N 0.696 120.054 120.400 -1.737 0.000 2.427 212 D HA -0.014 4.658 4.640 0.052 0.000 0.224 212 D C 1.438 177.417 176.300 -0.535 0.000 1.157 212 D CA 0.014 53.295 54.000 -1.199 0.000 0.828 212 D CB -0.640 39.088 40.800 -1.787 0.000 0.974 212 D HN 0.023 nan 8.370 nan 0.000 0.498 213 N N 0.442 118.947 118.700 -0.325 0.000 2.137 213 N HA -0.209 4.563 4.740 0.052 0.000 0.190 213 N C 1.675 177.138 175.510 -0.078 0.000 1.017 213 N CA 1.664 54.664 53.050 -0.083 0.000 0.859 213 N CB -0.014 38.449 38.487 -0.039 0.000 1.002 213 N HN 0.158 nan 8.380 nan 0.000 0.428 214 A N 0.111 122.879 122.820 -0.086 0.000 2.024 214 A HA -0.127 4.225 4.320 0.052 0.000 0.220 214 A C 1.938 179.495 177.584 -0.046 0.000 1.164 214 A CA 1.334 53.340 52.037 -0.051 0.000 0.643 214 A CB -0.301 18.676 19.000 -0.038 0.000 0.806 214 A HN 0.392 nan 8.150 nan 0.000 0.451 215 K N -0.511 119.850 120.400 -0.065 0.000 2.379 215 K HA 0.051 4.403 4.320 0.052 0.000 0.194 215 K C -0.154 176.441 176.600 -0.009 0.000 1.031 215 K CA 0.199 56.463 56.287 -0.038 0.000 1.037 215 K CB 0.111 32.580 32.500 -0.052 0.000 0.824 215 K HN 0.314 nan 8.250 nan 0.000 0.516 216 T N 1.112 115.657 114.554 -0.015 0.000 2.870 216 T HA 0.055 4.437 4.350 0.052 0.000 0.300 216 T C 1.308 176.030 174.700 0.038 0.000 0.989 216 T CA -0.174 61.930 62.100 0.007 0.000 1.139 216 T CB 1.692 70.517 68.868 -0.072 0.000 0.920 216 T HN -0.187 nan 8.240 nan 0.000 0.537 217 V N 3.043 123.014 119.914 0.095 0.000 2.806 217 V HA 0.150 4.302 4.120 0.052 0.000 0.239 217 V C 1.058 177.229 176.094 0.129 0.000 1.113 217 V CA 0.219 62.583 62.300 0.107 0.000 1.137 217 V CB 0.085 31.996 31.823 0.146 0.000 0.865 217 V HN 0.728 nan 8.190 nan 0.000 0.482 218 I N 2.801 123.479 120.570 0.179 0.000 2.598 218 I HA 0.056 4.258 4.170 0.052 0.000 0.284 218 I C 0.982 177.236 176.117 0.229 0.000 1.140 218 I CA 0.582 61.991 61.300 0.182 0.000 1.420 218 I CB 0.327 38.427 38.000 0.167 0.000 1.387 218 I HN 0.340 nan 8.210 nan 0.000 0.553 219 N N 4.442 123.236 118.700 0.156 0.000 2.395 219 N HA -0.018 4.753 4.740 0.052 0.000 0.175 219 N C 0.469 176.088 175.510 0.182 0.000 1.029 219 N CA 0.496 53.636 53.050 0.150 0.000 0.897 219 N CB 0.632 39.166 38.487 0.079 0.000 0.991 219 N HN 0.654 nan 8.380 nan 0.000 0.441 220 Q N 0.491 120.362 119.800 0.118 0.000 2.309 220 Q HA 0.434 4.806 4.340 0.052 0.000 0.273 220 Q C -2.120 173.843 176.000 -0.061 0.000 1.040 220 Q CA -0.449 55.382 55.803 0.047 0.000 0.834 220 Q CB 2.581 31.334 28.738 0.026 0.000 1.345 220 Q HN -0.109 nan 8.270 nan 0.000 0.414 221 V N 2.805 122.622 119.914 -0.161 0.000 2.709 221 V HA 0.688 4.839 4.120 0.052 0.000 0.308 221 V C -1.312 174.645 176.094 -0.227 0.000 1.062 221 V CA -0.051 62.087 62.300 -0.269 0.000 0.901 221 V CB 2.380 33.932 31.823 -0.450 0.000 1.003 221 V HN 0.893 nan 8.190 nan 0.000 0.425 222 T N 6.745 121.150 114.554 -0.248 0.000 2.797 222 T HA 0.593 4.974 4.350 0.052 0.000 0.279 222 T C -1.320 173.214 174.700 -0.276 0.000 0.991 222 T CA 0.057 62.059 62.100 -0.164 0.000 0.979 222 T CB 0.934 69.746 68.868 -0.093 0.000 0.943 222 T HN 0.559 nan 8.240 nan 0.000 0.444 223 Y N 2.604 122.840 120.300 -0.108 0.000 2.328 223 Y HA 0.535 5.114 4.550 0.049 0.000 0.337 223 Y C 0.110 175.956 175.900 -0.090 0.000 0.966 223 Y CA -0.919 57.112 58.100 -0.115 0.000 1.136 223 Y CB 0.899 39.267 38.460 -0.154 0.000 1.170 223 Y HN 0.405 nan 8.280 nan 0.000 0.470 224 L N 6.044 127.292 121.223 0.041 0.000 2.352 224 L HA 0.515 4.886 4.340 0.052 0.000 0.269 224 L C -1.939 174.920 176.870 -0.019 0.000 1.034 224 L CA -1.964 52.882 54.840 0.011 0.000 0.806 224 L CB 1.771 43.824 42.059 -0.009 0.000 1.244 224 L HN 0.419 nan 8.230 nan 0.000 0.447 225 P HA 0.249 nan 4.420 nan 0.000 0.250 225 P C -0.311 176.941 177.300 -0.080 0.000 1.808 225 P CA -0.078 62.984 63.100 -0.064 0.000 1.117 225 P CB -0.047 31.648 31.700 -0.007 0.000 1.602 226 I N 1.098 121.619 120.570 -0.082 0.000 2.379 226 I HA 0.026 4.227 4.170 0.052 0.000 0.290 226 I C 1.656 177.712 176.117 -0.101 0.000 1.063 226 I CA 0.104 61.365 61.300 -0.065 0.000 1.351 226 I CB 0.773 38.753 38.000 -0.034 0.000 1.410 226 I HN 0.010 nan 8.210 nan 0.000 0.505 227 S N 2.267 117.918 115.700 -0.082 0.000 2.528 227 S HA -0.016 4.485 4.470 0.052 0.000 0.219 227 S C 0.982 175.553 174.600 -0.048 0.000 0.985 227 S CA -0.325 57.821 58.200 -0.091 0.000 0.914 227 S CB 0.101 63.264 63.200 -0.061 0.000 0.776 227 S HN 0.601 nan 8.310 nan 0.000 0.526 228 S N 1.290 116.974 115.700 -0.026 0.000 2.422 228 S HA 0.264 4.765 4.470 0.052 0.000 0.283 228 S C 0.644 175.237 174.600 -0.011 0.000 1.163 228 S CA -0.557 57.636 58.200 -0.012 0.000 1.054 228 S CB 0.712 63.912 63.200 -0.000 0.000 0.967 228 S HN 0.353 nan 8.310 nan 0.000 0.499 229 E N 3.529 123.721 120.200 -0.013 0.000 2.150 229 E HA -0.081 4.300 4.350 0.052 0.000 0.193 229 E C 1.893 178.494 176.600 0.002 0.000 0.985 229 E CA 1.028 57.426 56.400 -0.003 0.000 0.814 229 E CB -0.160 29.531 29.700 -0.014 0.000 0.752 229 E HN 0.575 nan 8.360 nan 0.000 0.466 230 V N 0.739 120.654 119.914 0.001 0.000 2.343 230 V HA -0.268 3.884 4.120 0.052 0.000 0.247 230 V C 2.107 178.208 176.094 0.012 0.000 1.051 230 V CA 2.204 64.508 62.300 0.008 0.000 1.036 230 V CB -0.753 31.073 31.823 0.006 0.000 0.654 230 V HN 0.349 nan 8.190 nan 0.000 0.451 231 T N -0.534 114.026 114.554 0.011 0.000 2.788 231 T HA -0.207 4.175 4.350 0.052 0.000 0.268 231 T C 1.766 176.479 174.700 0.022 0.000 1.044 231 T CA 1.664 63.773 62.100 0.015 0.000 1.139 231 T CB -0.376 68.497 68.868 0.009 0.000 0.867 231 T HN 0.534 nan 8.240 nan 0.000 0.454 232 D N 1.094 121.505 120.400 0.018 0.000 2.104 232 D HA -0.096 4.576 4.640 0.052 0.000 0.194 232 D C 2.135 178.462 176.300 0.046 0.000 0.994 232 D CA 0.855 54.872 54.000 0.027 0.000 0.830 232 D CB -0.464 40.349 40.800 0.020 0.000 0.959 232 D HN 0.193 nan 8.370 nan 0.000 0.452 233 V N 1.084 121.012 119.914 0.023 0.000 2.343 233 V HA -0.230 3.921 4.120 0.052 0.000 0.247 233 V C 2.235 178.382 176.094 0.088 0.000 1.051 233 V CA 1.733 64.049 62.300 0.027 0.000 1.036 233 V CB -0.658 31.160 31.823 -0.007 0.000 0.654 233 V HN 0.240 nan 8.190 nan 0.000 0.451 234 N N 0.517 119.253 118.700 0.059 0.000 2.120 234 N HA -0.146 4.625 4.740 0.052 0.000 0.188 234 N C 1.949 177.499 175.510 0.067 0.000 1.024 234 N CA 1.399 54.483 53.050 0.056 0.000 0.852 234 N CB -0.351 38.156 38.487 0.033 0.000 1.003 234 N HN 0.491 nan 8.380 nan 0.000 0.424 235 R N -0.740 119.801 120.500 0.068 0.000 2.236 235 R HA -0.043 4.328 4.340 0.052 0.000 0.208 235 R C 1.794 178.141 176.300 0.079 0.000 1.036 235 R CA 0.379 56.513 56.100 0.057 0.000 1.001 235 R CB -0.200 30.124 30.300 0.041 0.000 0.896 235 R HN 0.347 nan 8.270 nan 0.000 0.464 236 Y N 1.455 121.744 120.300 -0.018 0.000 2.153 236 Y HA -0.087 4.493 4.550 0.050 0.000 0.289 236 Y C 2.015 177.904 175.900 -0.019 0.000 1.127 236 Y CA 1.309 59.391 58.100 -0.030 0.000 1.131 236 Y CB 0.087 38.514 38.460 -0.056 0.000 0.995 236 Y HN -0.214 nan 8.280 nan 0.000 0.505 237 R N -0.014 120.589 120.500 0.171 0.000 2.189 237 R HA -0.095 4.276 4.340 0.052 0.000 0.223 237 R C 2.383 178.684 176.300 0.001 0.000 1.092 237 R CA 1.246 57.389 56.100 0.071 0.000 0.989 237 R CB -0.435 29.933 30.300 0.113 0.000 0.876 237 R HN 0.499 nan 8.270 nan 0.000 0.457 238 S N -1.063 114.642 115.700 0.007 0.000 2.522 238 S HA 0.066 4.567 4.470 0.052 0.000 0.227 238 S C 1.469 176.063 174.600 -0.010 0.000 0.986 238 S CA 0.730 58.931 58.200 0.002 0.000 0.929 238 S CB 0.593 63.799 63.200 0.010 0.000 0.769 238 S HN 0.488 nan 8.310 nan 0.000 0.529 239 G N 0.954 109.731 108.800 -0.039 0.000 2.218 239 G HA2 -0.266 3.725 3.960 0.052 0.000 0.216 239 G HA3 -0.266 3.725 3.960 0.052 0.000 0.216 239 G C 0.638 175.531 174.900 -0.011 0.000 0.994 239 G CA 0.407 45.494 45.100 -0.021 0.000 0.637 239 G HN 0.509 nan 8.290 nan 0.000 0.505 240 E N -0.058 120.134 120.200 -0.014 0.000 2.072 240 E HA 0.095 4.476 4.350 0.052 0.000 0.191 240 E C 0.863 177.460 176.600 -0.005 0.000 0.985 240 E CA 0.525 56.923 56.400 -0.004 0.000 0.801 240 E CB -0.027 29.674 29.700 0.002 0.000 0.750 240 E HN 0.607 nan 8.360 nan 0.000 0.452 241 I N 1.578 122.143 120.570 -0.009 0.000 2.359 241 I HA 0.059 4.261 4.170 0.052 0.000 0.294 241 I C 0.374 176.477 176.117 -0.025 0.000 0.987 241 I CA -0.580 60.728 61.300 0.014 0.000 1.225 241 I CB 1.605 39.656 38.000 0.086 0.000 1.366 241 I HN -0.021 nan 8.210 nan 0.000 0.466 242 D N 5.387 125.783 120.400 -0.007 0.000 2.240 242 D HA 0.141 4.812 4.640 0.052 0.000 0.206 242 D C 0.235 176.546 176.300 0.018 0.000 0.963 242 D CA 1.362 55.336 54.000 -0.043 0.000 0.863 242 D CB 0.518 41.318 40.800 -0.001 0.000 0.973 242 D HN 0.408 nan 8.370 nan 0.000 0.501 243 M N 0.758 120.371 119.600 0.021 0.000 2.213 243 M HA 0.154 4.666 4.480 0.052 0.000 0.286 243 M C -0.216 176.053 176.300 -0.051 0.000 1.008 243 M CA -0.460 54.804 55.300 -0.061 0.000 0.937 243 M CB 2.653 35.130 32.600 -0.206 0.000 1.600 243 M HN -0.216 nan 8.290 nan 0.000 0.450 244 T N -0.529 113.957 114.554 -0.113 0.000 2.754 244 T HA 0.315 4.697 4.350 0.052 0.000 0.286 244 T C -0.223 174.443 174.700 -0.056 0.000 0.997 244 T CA -0.270 61.779 62.100 -0.086 0.000 0.982 244 T CB 0.985 69.747 68.868 -0.177 0.000 1.027 244 T HN 0.481 nan 8.240 nan 0.000 0.529 245 Y N 1.702 121.929 120.300 -0.121 0.000 2.281 245 Y HA 0.302 4.885 4.550 0.055 0.000 0.337 245 Y C 0.753 176.585 175.900 -0.113 0.000 1.304 245 Y CA -1.001 57.032 58.100 -0.113 0.000 1.465 245 Y CB 0.547 38.947 38.460 -0.099 0.000 1.350 245 Y HN 0.827 nan 8.280 nan 0.000 0.575 246 N N 2.685 120.845 118.700 -0.899 0.000 3.114 246 N HA 0.204 4.976 4.740 0.052 0.000 0.289 246 N C -1.891 173.388 175.510 -0.385 0.000 1.519 246 N CA -0.418 52.304 53.050 -0.546 0.000 1.026 246 N CB -0.225 37.966 38.487 -0.494 0.000 1.306 246 N HN 0.448 nan 8.380 nan 0.000 0.495 247 N N 0.842 119.444 118.700 -0.163 0.000 2.519 247 N HA 0.320 5.091 4.740 0.052 0.000 0.291 247 N C -1.220 174.276 175.510 -0.024 0.000 1.107 247 N CA -0.253 52.812 53.050 0.024 0.000 0.904 247 N CB 1.394 39.972 38.487 0.152 0.000 1.500 247 N HN 0.227 nan 8.380 nan 0.000 0.510 248 M N 2.666 122.215 119.600 -0.085 0.000 2.423 248 M HA 0.483 4.995 4.480 0.052 0.000 0.335 248 M C -2.270 173.976 176.300 -0.089 0.000 1.177 248 M CA -1.998 53.240 55.300 -0.105 0.000 1.038 248 M CB 1.663 34.124 32.600 -0.232 0.000 1.641 248 M HN 0.250 nan 8.290 nan 0.000 0.455 249 P HA 0.173 nan 4.420 nan 0.000 0.276 249 P C 0.588 177.897 177.300 0.015 0.000 1.253 249 P CA 0.083 63.179 63.100 -0.007 0.000 0.766 249 P CB 0.491 32.201 31.700 0.016 0.000 0.845 250 I N 2.300 122.857 120.570 -0.021 0.000 2.264 250 I HA -0.293 3.908 4.170 0.052 0.000 0.248 250 I C 1.960 178.088 176.117 0.018 0.000 1.111 250 I CA 1.676 62.968 61.300 -0.013 0.000 1.382 250 I CB -0.477 37.497 38.000 -0.043 0.000 1.060 250 I HN 0.296 nan 8.210 nan 0.000 0.418 251 E N 0.903 121.109 120.200 0.010 0.000 2.085 251 E HA -0.178 4.204 4.350 0.052 0.000 0.194 251 E C 2.086 178.698 176.600 0.020 0.000 0.994 251 E CA 1.391 57.797 56.400 0.010 0.000 0.801 251 E CB -0.136 29.567 29.700 0.004 0.000 0.743 251 E HN 0.482 nan 8.360 nan 0.000 0.453 252 L N -1.621 119.624 121.223 0.036 0.000 2.467 252 L HA 0.165 4.536 4.340 0.052 0.000 0.213 252 L C 1.859 178.752 176.870 0.038 0.000 1.053 252 L CA -0.154 54.702 54.840 0.026 0.000 0.847 252 L CB -0.260 41.807 42.059 0.015 0.000 1.075 252 L HN 0.031 nan 8.230 nan 0.000 0.479 253 F N 2.009 121.923 119.950 -0.060 0.000 2.060 253 F HA -0.439 4.117 4.527 0.049 0.000 0.293 253 F C 2.637 178.399 175.800 -0.063 0.000 1.096 253 F CA 2.472 60.431 58.000 -0.069 0.000 1.241 253 F CB -0.217 38.738 39.000 -0.075 0.000 0.959 253 F HN 0.046 nan 8.300 nan 0.000 0.499 254 Q N 0.491 120.243 119.800 -0.079 0.000 2.084 254 Q HA -0.223 4.148 4.340 0.052 0.000 0.202 254 Q C 2.316 178.184 176.000 -0.221 0.000 0.978 254 Q CA 2.192 57.886 55.803 -0.181 0.000 0.844 254 Q CB -0.488 28.238 28.738 -0.020 0.000 0.898 254 Q HN 0.558 nan 8.270 nan 0.000 0.426 255 K N 0.407 120.719 120.400 -0.146 0.000 2.074 255 K HA -0.216 4.135 4.320 0.052 0.000 0.209 255 K C 1.779 178.278 176.600 -0.167 0.000 1.048 255 K CA 1.674 57.888 56.287 -0.122 0.000 0.926 255 K CB -0.480 31.975 32.500 -0.075 0.000 0.713 255 K HN 0.309 nan 8.250 nan 0.000 0.444 256 L N 0.846 121.924 121.223 -0.242 0.000 2.083 256 L HA -0.116 4.255 4.340 0.052 0.000 0.209 256 L C 2.859 179.559 176.870 -0.285 0.000 1.083 256 L CA 1.486 56.169 54.840 -0.260 0.000 0.752 256 L CB -0.444 41.422 42.059 -0.322 0.000 0.899 256 L HN 0.261 nan 8.230 nan 0.000 0.433 257 K N -0.002 120.169 120.400 -0.381 0.000 2.365 257 K HA -0.107 4.244 4.320 0.052 0.000 0.199 257 K C 1.951 178.450 176.600 -0.167 0.000 1.045 257 K CA 0.701 56.820 56.287 -0.280 0.000 0.962 257 K CB 0.286 32.608 32.500 -0.298 0.000 0.759 257 K HN 0.234 nan 8.250 nan 0.000 0.469 258 K N 0.257 120.568 120.400 -0.149 0.000 2.099 258 K HA -0.024 4.328 4.320 0.052 0.000 0.203 258 K C 1.776 178.327 176.600 -0.081 0.000 1.047 258 K CA 0.771 57.000 56.287 -0.097 0.000 0.963 258 K CB -0.053 32.398 32.500 -0.082 0.000 0.759 258 K HN 0.197 nan 8.250 nan 0.000 0.451 259 E N 1.146 121.292 120.200 -0.089 0.000 2.031 259 E HA -0.084 4.298 4.350 0.052 0.000 0.193 259 E C 1.058 177.623 176.600 -0.058 0.000 0.994 259 E CA 1.102 57.463 56.400 -0.065 0.000 0.800 259 E CB 0.035 29.698 29.700 -0.061 0.000 0.752 259 E HN 0.359 nan 8.360 nan 0.000 0.447 260 I N -2.283 118.241 120.570 -0.077 0.000 2.862 260 I HA 0.242 4.443 4.170 0.052 0.000 0.285 260 I C -2.370 173.698 176.117 -0.082 0.000 1.339 260 I CA -1.816 59.446 61.300 -0.062 0.000 1.002 260 I CB 1.350 39.328 38.000 -0.036 0.000 1.618 260 I HN -0.214 nan 8.210 nan 0.000 0.593 261 P HA -0.134 nan 4.420 nan 0.000 0.218 261 P C 0.883 178.144 177.300 -0.065 0.000 1.148 261 P CA 1.402 64.454 63.100 -0.079 0.000 0.822 261 P CB 0.116 31.778 31.700 -0.063 0.000 0.784 262 N N -0.275 118.392 118.700 -0.054 0.000 2.463 262 N HA -0.042 4.729 4.740 0.052 0.000 0.181 262 N C 1.250 176.724 175.510 -0.060 0.000 1.078 262 N CA 0.648 53.669 53.050 -0.049 0.000 0.902 262 N CB 0.074 38.537 38.487 -0.039 0.000 0.970 262 N HN 0.402 nan 8.380 nan 0.000 0.451 263 E N 0.036 120.194 120.200 -0.069 0.000 2.476 263 E HA 0.107 4.488 4.350 0.052 0.000 0.199 263 E C -0.196 176.342 176.600 -0.104 0.000 1.021 263 E CA -0.019 56.335 56.400 -0.077 0.000 0.907 263 E CB 0.928 30.610 29.700 -0.029 0.000 0.974 263 E HN -0.043 nan 8.360 nan 0.000 0.489 264 V N 3.664 123.518 119.914 -0.099 0.000 2.353 264 V HA 0.166 4.317 4.120 0.052 0.000 0.264 264 V C 0.062 176.131 176.094 -0.040 0.000 1.049 264 V CA -0.479 61.764 62.300 -0.094 0.000 0.896 264 V CB 0.348 32.094 31.823 -0.129 0.000 1.025 264 V HN 0.112 nan 8.190 nan 0.000 0.475 265 R N 3.930 124.417 120.500 -0.022 0.000 2.297 265 R HA 0.623 4.995 4.340 0.052 0.000 0.308 265 R C -0.873 175.443 176.300 0.026 0.000 1.029 265 R CA -0.520 55.592 56.100 0.021 0.000 0.929 265 R CB 1.651 32.014 30.300 0.104 0.000 1.046 265 R HN 0.433 nan 8.270 nan 0.000 0.461 266 V N 3.947 123.872 119.914 0.018 0.000 2.488 266 V HA 0.338 4.490 4.120 0.052 0.000 0.293 266 V C -0.466 175.621 176.094 -0.012 0.000 1.027 266 V CA -0.730 61.580 62.300 0.016 0.000 0.862 266 V CB 1.941 33.792 31.823 0.047 0.000 1.008 266 V HN 0.673 nan 8.190 nan 0.000 0.428 267 D N 4.456 124.838 120.400 -0.029 0.000 2.552 267 D HA 0.485 5.156 4.640 0.052 0.000 0.239 267 D C -2.863 173.432 176.300 -0.009 0.000 1.139 267 D CA -1.440 52.535 54.000 -0.041 0.000 0.914 267 D CB 2.973 43.722 40.800 -0.085 0.000 1.461 267 D HN 0.201 nan 8.370 nan 0.000 0.462 268 P HA 0.050 nan 4.420 nan 0.000 0.267 268 P C -0.964 176.463 177.300 0.212 0.000 1.200 268 P CA 0.242 63.376 63.100 0.057 0.000 0.772 268 P CB 0.238 31.936 31.700 -0.003 0.000 0.855 269 Y N 2.023 122.425 120.300 0.171 0.000 2.401 269 Y HA 0.313 4.896 4.550 0.055 0.000 0.330 269 Y C -0.759 175.296 175.900 0.258 0.000 1.071 269 Y CA -1.246 56.954 58.100 0.167 0.000 1.049 269 Y CB 1.283 39.818 38.460 0.126 0.000 1.239 269 Y HN 0.159 nan 8.280 nan 0.000 0.437 270 L N 6.154 127.492 121.223 0.192 0.000 2.480 270 L HA 0.302 4.673 4.340 0.052 0.000 0.243 270 L C -0.846 175.985 176.870 -0.065 0.000 1.315 270 L CA 0.233 55.062 54.840 -0.018 0.000 1.231 270 L CB -0.702 41.333 42.059 -0.039 0.000 1.444 270 L HN 0.547 nan 8.230 nan 0.000 0.409 271 c N -0.553 118.007 118.600 -0.067 0.000 2.797 271 c HA 0.659 5.260 4.570 0.052 0.000 0.306 271 c C 0.279 174.594 174.090 0.376 0.000 1.207 271 c CA -0.726 55.588 56.329 -0.025 0.000 1.507 271 c CB 2.140 44.214 42.510 -0.726 0.000 2.028 271 c HN 0.443 nan 8.230 nan 0.000 0.475 272 T N 1.385 116.244 114.554 0.508 0.000 2.812 272 T HA 0.401 4.783 4.350 0.052 0.000 0.282 272 T C -1.198 173.844 174.700 0.570 0.000 0.990 272 T CA -0.184 62.223 62.100 0.511 0.000 0.960 272 T CB 0.760 69.849 68.868 0.369 0.000 0.948 272 T HN 0.543 nan 8.240 nan 0.000 0.438 273 Y N 4.924 125.236 120.300 0.020 0.000 2.327 273 Y HA 0.535 5.115 4.550 0.051 0.000 0.336 273 Y C -0.671 175.121 175.900 -0.181 0.000 1.035 273 Y CA -0.718 57.177 58.100 -0.341 0.000 1.165 273 Y CB 0.334 37.959 38.460 -1.393 0.000 1.181 273 Y HN 0.704 nan 8.280 nan 0.000 0.494 274 Y N 2.610 122.768 120.300 -0.236 0.000 2.670 274 Y HA 0.583 5.164 4.550 0.051 0.000 0.334 274 Y C -2.439 173.259 175.900 -0.337 0.000 1.185 274 Y CA -2.294 55.708 58.100 -0.163 0.000 1.053 274 Y CB 0.622 39.075 38.460 -0.011 0.000 1.298 274 Y HN 0.386 nan 8.280 nan 0.000 0.459 275 Y N 1.377 121.784 120.300 0.179 0.000 2.353 275 Y HA 0.333 4.915 4.550 0.054 0.000 0.340 275 Y C 0.194 176.185 175.900 0.152 0.000 0.972 275 Y CA -0.857 57.307 58.100 0.107 0.000 1.157 275 Y CB 1.451 40.057 38.460 0.244 0.000 1.157 275 Y HN 0.697 nan 8.280 nan 0.000 0.495 276 E N 4.532 124.812 120.200 0.135 0.000 2.259 276 E HA 0.356 4.737 4.350 0.052 0.000 0.281 276 E C -1.036 175.678 176.600 0.190 0.000 1.037 276 E CA -0.289 56.214 56.400 0.172 0.000 0.854 276 E CB 0.586 30.295 29.700 0.015 0.000 1.051 276 E HN 0.622 nan 8.360 nan 0.000 0.409 277 I N 4.125 124.748 120.570 0.089 0.000 2.385 277 I HA 0.108 4.309 4.170 0.052 0.000 0.294 277 I C 0.275 176.316 176.117 -0.126 0.000 0.988 277 I CA -0.866 60.378 61.300 -0.093 0.000 1.265 277 I CB 1.243 39.175 38.000 -0.113 0.000 1.388 277 I HN 0.508 nan 8.210 nan 0.000 0.480 278 N N 5.823 124.261 118.700 -0.437 0.000 2.402 278 N HA 0.063 4.834 4.740 0.052 0.000 0.259 278 N C 0.524 175.906 175.510 -0.214 0.000 1.167 278 N CA 0.361 53.105 53.050 -0.510 0.000 0.949 278 N CB 0.129 37.941 38.487 -1.125 0.000 1.212 278 N HN 0.510 nan 8.380 nan 0.000 0.493 279 N N 1.963 120.632 118.700 -0.051 0.000 2.453 279 N HA -0.165 4.607 4.740 0.052 0.000 0.183 279 N C 0.787 176.298 175.510 0.001 0.000 1.041 279 N CA 0.655 53.715 53.050 0.018 0.000 0.900 279 N CB 0.283 38.827 38.487 0.095 0.000 0.961 279 N HN 0.757 nan 8.380 nan 0.000 0.443 280 Q N 0.560 120.336 119.800 -0.040 0.000 2.319 280 Q HA 0.140 4.512 4.340 0.052 0.000 0.202 280 Q C 0.225 176.182 176.000 -0.072 0.000 0.896 280 Q CA 0.215 55.984 55.803 -0.056 0.000 0.942 280 Q CB 0.319 29.015 28.738 -0.070 0.000 1.083 280 Q HN -0.034 nan 8.270 nan 0.000 0.510 281 K N 1.302 121.664 120.400 -0.063 0.000 2.394 281 K HA 0.539 4.891 4.320 0.052 0.000 0.260 281 K C -0.993 175.637 176.600 0.049 0.000 0.967 281 K CA -0.499 55.771 56.287 -0.028 0.000 0.855 281 K CB 1.505 33.958 32.500 -0.078 0.000 1.101 281 K HN 0.219 nan 8.250 nan 0.000 0.433 282 A N 4.784 127.597 122.820 -0.012 0.000 2.498 282 A HA 0.192 4.543 4.320 0.052 0.000 0.239 282 A C -1.662 175.853 177.584 -0.115 0.000 1.068 282 A CA -0.830 51.167 52.037 -0.066 0.000 0.766 282 A CB -0.070 18.894 19.000 -0.059 0.000 1.003 282 A HN 0.697 nan 8.150 nan 0.000 0.497 283 P HA 0.148 nan 4.420 nan 0.000 0.258 283 P C 0.055 177.063 177.300 -0.487 0.000 1.416 283 P CA 0.253 63.141 63.100 -0.354 0.000 0.927 283 P CB -0.036 31.520 31.700 -0.241 0.000 1.444 284 F N 1.550 121.422 119.950 -0.130 0.000 2.811 284 F HA 0.022 4.581 4.527 0.053 0.000 0.301 284 F C 1.740 177.469 175.800 -0.118 0.000 1.151 284 F CA 0.331 58.228 58.000 -0.171 0.000 1.412 284 F CB -0.860 37.996 39.000 -0.241 0.000 1.113 284 F HN 0.049 nan 8.300 nan 0.000 0.579 285 N N -0.915 117.789 118.700 0.007 0.000 2.336 285 N HA -0.064 4.707 4.740 0.052 0.000 0.189 285 N C -0.293 175.207 175.510 -0.017 0.000 1.113 285 N CA 0.230 53.280 53.050 -0.001 0.000 0.858 285 N CB -0.336 38.142 38.487 -0.016 0.000 0.970 285 N HN 0.087 nan 8.380 nan 0.000 0.471 286 D N 0.605 120.983 120.400 -0.036 0.000 2.317 286 D HA 0.055 4.726 4.640 0.052 0.000 0.234 286 D C 0.929 177.215 176.300 -0.023 0.000 1.112 286 D CA -0.546 53.435 54.000 -0.032 0.000 0.840 286 D CB 1.990 42.767 40.800 -0.039 0.000 1.078 286 D HN -0.170 nan 8.370 nan 0.000 0.486 287 V N 5.727 125.636 119.914 -0.008 0.000 2.453 287 V HA -0.264 3.888 4.120 0.052 0.000 0.252 287 V C 2.103 178.187 176.094 -0.017 0.000 1.068 287 V CA 1.931 64.228 62.300 -0.004 0.000 1.070 287 V CB -0.191 31.638 31.823 0.011 0.000 0.664 287 V HN 0.540 nan 8.190 nan 0.000 0.461 288 R N -0.865 119.626 120.500 -0.014 0.000 2.092 288 R HA -0.089 4.282 4.340 0.052 0.000 0.231 288 R C 2.127 178.404 176.300 -0.040 0.000 1.119 288 R CA 1.512 57.603 56.100 -0.014 0.000 0.970 288 R CB -0.561 29.742 30.300 0.006 0.000 0.864 288 R HN 0.486 nan 8.270 nan 0.000 0.440 289 V N 1.264 121.143 119.914 -0.058 0.000 2.307 289 V HA -0.227 3.924 4.120 0.052 0.000 0.245 289 V C 2.325 178.338 176.094 -0.135 0.000 1.045 289 V CA 1.708 63.931 62.300 -0.129 0.000 1.024 289 V CB -0.492 31.209 31.823 -0.203 0.000 0.651 289 V HN 0.295 nan 8.190 nan 0.000 0.449 290 R N -0.094 120.357 120.500 -0.081 0.000 2.073 290 R HA -0.137 4.235 4.340 0.052 0.000 0.234 290 R C 2.385 178.628 176.300 -0.095 0.000 1.134 290 R CA 1.945 58.004 56.100 -0.069 0.000 0.952 290 R CB -0.911 29.369 30.300 -0.033 0.000 0.850 290 R HN 0.486 nan 8.270 nan 0.000 0.433 291 T N 1.178 115.678 114.554 -0.091 0.000 2.788 291 T HA -0.117 4.264 4.350 0.052 0.000 0.268 291 T C 1.997 176.626 174.700 -0.118 0.000 1.044 291 T CA 1.356 63.383 62.100 -0.121 0.000 1.139 291 T CB -0.232 68.584 68.868 -0.086 0.000 0.867 291 T HN 0.384 nan 8.240 nan 0.000 0.454 292 A N 1.420 124.184 122.820 -0.094 0.000 1.883 292 A HA -0.028 4.324 4.320 0.052 0.000 0.217 292 A C 2.309 179.830 177.584 -0.105 0.000 1.186 292 A CA 1.285 53.272 52.037 -0.084 0.000 0.624 292 A CB -0.894 18.047 19.000 -0.098 0.000 0.822 292 A HN 0.478 nan 8.150 nan 0.000 0.444 293 L N -0.741 120.368 121.223 -0.191 0.000 2.046 293 L HA -0.208 4.163 4.340 0.052 0.000 0.208 293 L C 2.665 179.617 176.870 0.137 0.000 1.077 293 L CA 1.963 56.652 54.840 -0.251 0.000 0.747 293 L CB -0.470 41.331 42.059 -0.431 0.000 0.896 293 L HN 0.490 nan 8.230 nan 0.000 0.432 294 K N 0.697 121.107 120.400 0.015 0.000 2.026 294 K HA -0.179 4.173 4.320 0.052 0.000 0.208 294 K C 2.117 178.654 176.600 -0.106 0.000 1.048 294 K CA 1.396 57.658 56.287 -0.041 0.000 0.929 294 K CB -0.047 32.304 32.500 -0.249 0.000 0.713 294 K HN 0.239 nan 8.250 nan 0.000 0.439 295 L N 0.099 121.233 121.223 -0.147 0.000 2.131 295 L HA -0.029 4.342 4.340 0.052 0.000 0.206 295 L C 2.489 179.440 176.870 0.134 0.000 1.087 295 L CA 0.879 55.681 54.840 -0.063 0.000 0.767 295 L CB -0.389 41.655 42.059 -0.025 0.000 0.917 295 L HN 0.243 nan 8.230 nan 0.000 0.441 296 A N -0.140 122.796 122.820 0.193 0.000 2.168 296 A HA -0.017 4.334 4.320 0.052 0.000 0.215 296 A C 1.178 178.968 177.584 0.344 0.000 1.152 296 A CA 0.179 52.381 52.037 0.274 0.000 0.716 296 A CB -0.404 18.761 19.000 0.275 0.000 0.794 296 A HN 0.297 nan 8.150 nan 0.000 0.465 297 L N 0.808 122.255 121.223 0.373 0.000 2.360 297 L HA 0.161 4.532 4.340 0.052 0.000 0.276 297 L C -0.529 176.418 176.870 0.127 0.000 1.121 297 L CA -0.420 54.511 54.840 0.152 0.000 0.845 297 L CB 0.592 42.741 42.059 0.150 0.000 1.143 297 L HN 0.117 nan 8.230 nan 0.000 0.452 298 D N 4.694 125.129 120.400 0.058 0.000 2.441 298 D HA 0.135 4.807 4.640 0.052 0.000 0.221 298 D C 1.072 177.408 176.300 0.061 0.000 1.156 298 D CA -0.158 53.886 54.000 0.072 0.000 0.896 298 D CB 0.844 41.671 40.800 0.045 0.000 1.028 298 D HN 0.531 nan 8.370 nan 0.000 0.509 299 R N 2.046 122.612 120.500 0.109 0.000 2.096 299 R HA -0.092 4.280 4.340 0.052 0.000 0.235 299 R C 1.293 177.626 176.300 0.055 0.000 1.127 299 R CA 1.182 57.349 56.100 0.111 0.000 0.968 299 R CB 0.185 30.607 30.300 0.204 0.000 0.861 299 R HN 0.503 nan 8.270 nan 0.000 0.440 300 D N 0.653 121.072 120.400 0.031 0.000 2.117 300 D HA -0.160 4.511 4.640 0.052 0.000 0.197 300 D C 1.953 178.249 176.300 -0.008 0.000 0.987 300 D CA 1.202 55.205 54.000 0.004 0.000 0.829 300 D CB -0.052 40.745 40.800 -0.006 0.000 0.961 300 D HN 0.240 nan 8.370 nan 0.000 0.460 301 I N 0.997 121.564 120.570 -0.006 0.000 2.090 301 I HA -0.270 3.932 4.170 0.052 0.000 0.236 301 I C 2.551 178.646 176.117 -0.036 0.000 1.064 301 I CA 0.912 62.201 61.300 -0.019 0.000 1.324 301 I CB -0.254 37.735 38.000 -0.019 0.000 1.044 301 I HN -0.079 nan 8.210 nan 0.000 0.399 302 I N 0.108 120.656 120.570 -0.036 0.000 2.052 302 I HA -0.315 3.887 4.170 0.052 0.000 0.235 302 I C 2.506 178.569 176.117 -0.089 0.000 1.046 302 I CA 1.668 62.935 61.300 -0.054 0.000 1.308 302 I CB -0.503 37.479 38.000 -0.029 0.000 1.031 302 I HN 0.011 nan 8.210 nan 0.000 0.395 303 V N 1.344 121.209 119.914 -0.081 0.000 2.332 303 V HA -0.283 3.868 4.120 0.052 0.000 0.248 303 V C 1.940 177.946 176.094 -0.147 0.000 1.055 303 V CA 2.229 64.433 62.300 -0.161 0.000 1.038 303 V CB -0.848 30.920 31.823 -0.091 0.000 0.651 303 V HN 0.487 nan 8.190 nan 0.000 0.450 304 N N -0.456 118.194 118.700 -0.083 0.000 2.439 304 N HA -0.001 4.770 4.740 0.052 0.000 0.176 304 N C 1.676 177.152 175.510 -0.057 0.000 1.029 304 N CA 0.624 53.635 53.050 -0.065 0.000 0.886 304 N CB -0.052 38.413 38.487 -0.038 0.000 1.057 304 N HN 0.443 nan 8.380 nan 0.000 0.437 305 K N 0.744 121.113 120.400 -0.052 0.000 2.172 305 K HA 0.222 4.573 4.320 0.052 0.000 0.203 305 K C 2.158 178.727 176.600 -0.052 0.000 1.040 305 K CA 0.381 56.642 56.287 -0.043 0.000 0.974 305 K CB -0.737 31.743 32.500 -0.032 0.000 0.857 305 K HN -0.076 nan 8.250 nan 0.000 0.464 306 V N 2.692 122.568 119.914 -0.063 0.000 2.221 306 V HA -0.153 3.998 4.120 0.052 0.000 0.240 306 V C 2.652 178.693 176.094 -0.089 0.000 1.041 306 V CA 1.714 63.972 62.300 -0.069 0.000 0.991 306 V CB -0.440 31.340 31.823 -0.071 0.000 0.634 306 V HN 0.282 nan 8.190 nan 0.000 0.450 307 K N -0.019 120.302 120.400 -0.132 0.000 1.980 307 K HA -0.132 4.219 4.320 0.052 0.000 0.208 307 K C 0.885 177.379 176.600 -0.176 0.000 1.043 307 K CA 1.199 57.377 56.287 -0.182 0.000 0.938 307 K CB -0.278 32.047 32.500 -0.292 0.000 0.724 307 K HN 0.471 nan 8.250 nan 0.000 0.438 308 N N 1.284 119.870 118.700 -0.191 0.000 2.671 308 N HA -0.174 4.597 4.740 0.052 0.000 0.261 308 N C -0.763 174.662 175.510 -0.142 0.000 1.053 308 N CA 0.703 53.670 53.050 -0.138 0.000 0.732 308 N CB -0.904 37.546 38.487 -0.062 0.000 0.887 308 N HN 0.412 nan 8.380 nan 0.000 0.546 309 Q N -0.632 119.000 119.800 -0.280 0.000 2.118 309 Q HA 0.355 4.726 4.340 0.052 0.000 0.219 309 Q C 1.209 177.028 176.000 -0.303 0.000 0.794 309 Q CA 0.299 55.854 55.803 -0.412 0.000 1.035 309 Q CB 0.638 28.935 28.738 -0.735 0.000 1.177 309 Q HN 0.606 nan 8.270 nan 0.000 0.478 310 G N 0.457 109.145 108.800 -0.186 0.000 2.205 310 G HA2 -0.151 3.840 3.960 0.052 0.000 0.180 310 G HA3 -0.151 3.840 3.960 0.052 0.000 0.180 310 G C -0.238 174.595 174.900 -0.110 0.000 1.004 310 G CA -0.454 44.583 45.100 -0.106 0.000 0.670 310 G HN 0.269 nan 8.290 nan 0.000 0.496 311 D N 0.845 121.113 120.400 -0.220 0.000 2.344 311 D HA 0.503 5.175 4.640 0.052 0.000 0.244 311 D C 0.387 176.649 176.300 -0.063 0.000 1.134 311 D CA 0.123 54.010 54.000 -0.189 0.000 0.930 311 D CB 1.319 41.709 40.800 -0.683 0.000 1.175 311 D HN 0.042 nan 8.370 nan 0.000 0.437 312 L N 1.572 122.853 121.223 0.097 0.000 2.329 312 L HA 0.351 4.722 4.340 0.052 0.000 0.279 312 L C -2.365 174.617 176.870 0.188 0.000 1.014 312 L CA -2.243 52.705 54.840 0.180 0.000 0.814 312 L CB 0.882 43.123 42.059 0.303 0.000 1.257 312 L HN -0.007 nan 8.230 nan 0.000 0.424 313 P HA 0.163 nan 4.420 nan 0.000 0.267 313 P C -0.665 176.744 177.300 0.183 0.000 1.205 313 P CA -0.113 63.142 63.100 0.257 0.000 0.765 313 P CB 0.680 32.597 31.700 0.362 0.000 0.828 314 A N 3.436 126.186 122.820 -0.116 0.000 2.312 314 A HA 0.552 4.903 4.320 0.052 0.000 0.328 314 A C -0.237 177.200 177.584 -0.244 0.000 1.158 314 A CA -0.467 51.214 52.037 -0.595 0.000 0.821 314 A CB 0.304 18.692 19.000 -1.021 0.000 1.170 314 A HN 0.686 nan 8.150 nan 0.000 0.490 315 Y N 0.244 120.320 120.300 -0.374 0.000 2.563 315 Y HA 0.471 5.053 4.550 0.053 0.000 0.250 315 Y C 0.342 176.200 175.900 -0.070 0.000 1.126 315 Y CA -0.044 57.825 58.100 -0.385 0.000 1.231 315 Y CB -0.370 37.375 38.460 -1.192 0.000 1.288 315 Y HN 0.656 nan 8.280 nan 0.000 0.537 316 S N -1.780 113.741 115.700 -0.298 0.000 2.720 316 S HA 0.357 4.858 4.470 0.052 0.000 0.287 316 S C -0.370 174.211 174.600 -0.032 0.000 1.168 316 S CA -0.510 57.613 58.200 -0.129 0.000 0.832 316 S CB 1.422 64.460 63.200 -0.271 0.000 1.166 316 S HN 0.135 nan 8.310 nan 0.000 0.493 317 Y N 1.792 121.976 120.300 -0.192 0.000 2.222 317 Y HA 0.317 4.900 4.550 0.055 0.000 0.290 317 Y C 1.108 176.808 175.900 -0.333 0.000 1.123 317 Y CA 1.146 59.114 58.100 -0.220 0.000 1.120 317 Y CB -0.790 37.527 38.460 -0.238 0.000 1.060 317 Y HN 0.712 nan 8.280 nan 0.000 0.508 318 T N 5.365 119.615 114.554 -0.507 0.000 2.853 318 T HA 0.146 4.527 4.350 0.052 0.000 0.298 318 T C -2.613 171.561 174.700 -0.876 0.000 0.978 318 T CA -0.923 60.559 62.100 -1.031 0.000 1.152 318 T CB 0.676 69.178 68.868 -0.610 0.000 0.914 318 T HN 0.095 nan 8.240 nan 0.000 0.539 319 P HA 0.112 nan 4.420 nan 0.000 0.268 319 P C -1.754 174.942 177.300 -1.006 0.000 1.204 319 P CA -1.446 60.943 63.100 -1.185 0.000 0.768 319 P CB 0.154 31.034 31.700 -1.368 0.000 0.842 320 P HA -0.137 nan 4.420 nan 0.000 0.225 320 P C 0.532 177.690 177.300 -0.236 0.000 1.148 320 P CA 1.466 64.320 63.100 -0.410 0.000 0.779 320 P CB -0.426 31.142 31.700 -0.220 0.000 0.780 321 Y N -2.490 117.629 120.300 -0.301 0.000 2.468 321 Y HA 0.396 4.975 4.550 0.049 0.000 0.268 321 Y C 0.470 176.274 175.900 -0.161 0.000 1.177 321 Y CA -1.033 56.956 58.100 -0.184 0.000 1.265 321 Y CB -1.697 36.673 38.460 -0.150 0.000 1.103 321 Y HN -0.329 nan 8.280 nan 0.000 0.522 322 T N 2.393 116.705 114.554 -0.404 0.000 2.930 322 T HA -0.077 4.304 4.350 0.052 0.000 0.306 322 T C -0.166 174.441 174.700 -0.155 0.000 1.045 322 T CA -0.152 61.759 62.100 -0.315 0.000 1.134 322 T CB 0.307 68.922 68.868 -0.422 0.000 0.961 322 T HN 0.287 nan 8.240 nan 0.000 0.545 323 D N 1.377 121.722 120.400 -0.091 0.000 2.426 323 D HA 0.198 4.869 4.640 0.052 0.000 0.261 323 D C 1.274 177.548 176.300 -0.042 0.000 1.245 323 D CA 1.324 55.306 54.000 -0.032 0.000 0.917 323 D CB -0.272 40.531 40.800 0.005 0.000 1.123 323 D HN 0.857 nan 8.370 nan 0.000 0.508 324 G N 2.492 111.290 108.800 -0.005 0.000 2.179 324 G HA2 -0.096 3.895 3.960 0.052 0.000 0.220 324 G HA3 -0.096 3.895 3.960 0.052 0.000 0.220 324 G C 0.300 175.228 174.900 0.047 0.000 0.990 324 G CA 0.148 45.274 45.100 0.042 0.000 0.646 324 G HN 0.916 nan 8.290 nan 0.000 0.517 325 A N 0.308 123.107 122.820 -0.035 0.000 2.320 325 A HA 0.747 5.099 4.320 0.052 0.000 0.287 325 A C 0.394 177.969 177.584 -0.015 0.000 1.181 325 A CA 0.081 52.086 52.037 -0.053 0.000 0.831 325 A CB 0.523 19.418 19.000 -0.175 0.000 1.102 325 A HN 0.294 nan 8.150 nan 0.000 0.513 326 K N 3.540 123.950 120.400 0.016 0.000 3.029 326 K HA 0.324 4.676 4.320 0.052 0.000 0.169 326 K C -1.064 175.552 176.600 0.027 0.000 1.090 326 K CA -0.048 56.252 56.287 0.021 0.000 0.883 326 K CB 0.640 33.156 32.500 0.026 0.000 1.080 326 K HN 0.729 nan 8.250 nan 0.000 0.613 327 L N 1.152 122.392 121.223 0.028 0.000 2.418 327 L HA 0.371 4.742 4.340 0.052 0.000 0.265 327 L C 0.295 177.196 176.870 0.052 0.000 1.143 327 L CA -1.058 53.816 54.840 0.056 0.000 0.809 327 L CB 1.064 43.174 42.059 0.086 0.000 1.124 327 L HN -0.038 nan 8.230 nan 0.000 0.456 328 V N 1.643 121.579 119.914 0.038 0.000 2.364 328 V HA 0.107 4.259 4.120 0.052 0.000 0.272 328 V C 0.373 176.407 176.094 -0.100 0.000 1.036 328 V CA -0.527 61.759 62.300 -0.024 0.000 0.880 328 V CB 1.136 32.951 31.823 -0.013 0.000 0.991 328 V HN 0.742 nan 8.190 nan 0.000 0.460 329 E N 7.973 128.009 120.200 -0.274 0.000 2.324 329 E HA 0.212 4.593 4.350 0.052 0.000 0.271 329 E C -2.221 174.112 176.600 -0.445 0.000 1.028 329 E CA -1.507 54.500 56.400 -0.655 0.000 0.890 329 E CB 1.073 30.321 29.700 -0.755 0.000 1.004 329 E HN 0.454 nan 8.360 nan 0.000 0.431 330 P HA 0.027 nan 4.420 nan 0.000 0.272 330 P C 0.166 177.151 177.300 -0.525 0.000 1.223 330 P CA -0.135 62.708 63.100 -0.428 0.000 0.784 330 P CB 0.870 32.300 31.700 -0.449 0.000 0.923 331 E N 1.613 121.604 120.200 -0.347 0.000 2.110 331 E HA -0.134 4.248 4.350 0.052 0.000 0.193 331 E C 1.896 178.016 176.600 -0.799 0.000 0.988 331 E CA 1.275 57.466 56.400 -0.348 0.000 0.804 331 E CB -0.480 29.180 29.700 -0.067 0.000 0.745 331 E HN 0.709 nan 8.360 nan 0.000 0.458 332 W N -0.070 120.657 121.300 -0.955 0.000 2.350 332 W HA -0.171 4.521 4.660 0.052 0.000 0.289 332 W C 1.726 177.892 176.519 -0.588 0.000 1.215 332 W CA 0.332 56.834 57.345 -1.406 0.000 1.236 332 W CB -1.254 27.692 29.460 -0.856 0.000 1.130 332 W HN -0.049 nan 8.180 nan 0.000 0.541 333 F N 2.842 122.136 119.950 -1.093 0.000 2.293 333 F HA -0.025 4.533 4.527 0.052 0.000 0.300 333 F C 2.222 177.820 175.800 -0.336 0.000 1.086 333 F CA 1.704 59.227 58.000 -0.797 0.000 1.375 333 F CB -0.188 38.140 39.000 -1.119 0.000 1.045 333 F HN -0.231 nan 8.300 nan 0.000 0.516 334 K N -0.925 119.309 120.400 -0.278 0.000 2.365 334 K HA -0.068 4.284 4.320 0.052 0.000 0.197 334 K C 0.343 176.982 176.600 0.065 0.000 1.042 334 K CA 0.028 56.239 56.287 -0.127 0.000 0.987 334 K CB -0.166 32.301 32.500 -0.055 0.000 0.779 334 K HN 0.074 nan 8.250 nan 0.000 0.484 335 W N 2.399 123.693 121.300 -0.011 0.000 1.975 335 W HA 0.037 4.729 4.660 0.053 0.000 0.359 335 W C 1.235 177.754 176.519 0.001 0.000 1.363 335 W CA -1.233 56.127 57.345 0.025 0.000 1.376 335 W CB -0.436 29.081 29.460 0.094 0.000 1.231 335 W HN -0.066 nan 8.180 nan 0.000 0.641 336 S N 0.038 115.904 115.700 0.277 0.000 2.617 336 S HA 0.083 4.585 4.470 0.052 0.000 0.269 336 S C 0.758 175.469 174.600 0.184 0.000 1.292 336 S CA -0.383 57.906 58.200 0.148 0.000 1.010 336 S CB 1.578 64.826 63.200 0.080 0.000 0.944 336 S HN 0.391 nan 8.310 nan 0.000 0.536 337 Q N 1.076 120.952 119.800 0.127 0.000 2.124 337 Q HA -0.183 4.188 4.340 0.052 0.000 0.202 337 Q C 2.270 178.350 176.000 0.133 0.000 0.977 337 Q CA 2.385 58.272 55.803 0.139 0.000 0.850 337 Q CB -0.647 28.148 28.738 0.096 0.000 0.901 337 Q HN 0.988 nan 8.270 nan 0.000 0.429 338 Q N -0.295 119.560 119.800 0.092 0.000 2.124 338 Q HA -0.169 4.203 4.340 0.052 0.000 0.202 338 Q C 1.902 177.939 176.000 0.062 0.000 0.977 338 Q CA 1.892 57.735 55.803 0.066 0.000 0.850 338 Q CB -0.338 28.422 28.738 0.037 0.000 0.901 338 Q HN 0.311 nan 8.270 nan 0.000 0.429 339 K N 0.424 120.862 120.400 0.063 0.000 2.057 339 K HA -0.075 4.276 4.320 0.052 0.000 0.206 339 K C 2.249 178.928 176.600 0.130 0.000 1.050 339 K CA 0.942 57.223 56.287 -0.010 0.000 0.935 339 K CB 0.050 32.446 32.500 -0.173 0.000 0.715 339 K HN 0.197 nan 8.250 nan 0.000 0.439 340 R N 0.417 121.115 120.500 0.331 0.000 2.081 340 R HA -0.086 4.285 4.340 0.052 0.000 0.235 340 R C 2.069 178.510 176.300 0.235 0.000 1.131 340 R CA 1.592 57.940 56.100 0.413 0.000 0.960 340 R CB -0.331 30.202 30.300 0.389 0.000 0.856 340 R HN 0.270 nan 8.270 nan 0.000 0.436 341 N N 0.670 119.471 118.700 0.168 0.000 2.069 341 N HA -0.164 4.607 4.740 0.052 0.000 0.191 341 N C 1.627 177.192 175.510 0.091 0.000 1.031 341 N CA 1.103 54.226 53.050 0.122 0.000 0.852 341 N CB -0.275 38.272 38.487 0.100 0.000 1.018 341 N HN 0.188 nan 8.380 nan 0.000 0.423 342 E N 0.895 121.137 120.200 0.070 0.000 2.070 342 E HA -0.214 4.167 4.350 0.052 0.000 0.197 342 E C 1.851 178.481 176.600 0.049 0.000 1.004 342 E CA 1.004 57.427 56.400 0.039 0.000 0.805 342 E CB -0.239 29.462 29.700 0.002 0.000 0.744 342 E HN 0.403 nan 8.360 nan 0.000 0.451 343 E N 0.672 120.918 120.200 0.077 0.000 2.110 343 E HA -0.122 4.259 4.350 0.052 0.000 0.193 343 E C 1.839 178.494 176.600 0.092 0.000 0.988 343 E CA 1.403 57.865 56.400 0.104 0.000 0.804 343 E CB -0.248 29.583 29.700 0.219 0.000 0.745 343 E HN 0.210 nan 8.360 nan 0.000 0.458 344 A N 0.899 123.774 122.820 0.093 0.000 1.877 344 A HA -0.210 4.142 4.320 0.052 0.000 0.216 344 A C 2.094 179.699 177.584 0.035 0.000 1.186 344 A CA 1.840 53.910 52.037 0.054 0.000 0.620 344 A CB -0.477 18.560 19.000 0.061 0.000 0.822 344 A HN 0.199 nan 8.150 nan 0.000 0.443 345 K N -0.366 120.060 120.400 0.043 0.000 2.063 345 K HA -0.203 4.149 4.320 0.052 0.000 0.208 345 K C 2.245 178.867 176.600 0.036 0.000 1.048 345 K CA 1.747 58.055 56.287 0.036 0.000 0.928 345 K CB -0.185 32.337 32.500 0.037 0.000 0.713 345 K HN 0.559 nan 8.250 nan 0.000 0.442 346 K N 1.379 121.800 120.400 0.036 0.000 2.057 346 K HA -0.126 4.226 4.320 0.052 0.000 0.207 346 K C 2.069 178.691 176.600 0.036 0.000 1.049 346 K CA 1.030 57.337 56.287 0.033 0.000 0.931 346 K CB -0.038 32.480 32.500 0.030 0.000 0.714 346 K HN 0.044 nan 8.250 nan 0.000 0.440 347 L N 0.912 122.157 121.223 0.037 0.000 2.093 347 L HA -0.153 4.219 4.340 0.052 0.000 0.208 347 L C 2.490 179.385 176.870 0.042 0.000 1.085 347 L CA 0.779 55.638 54.840 0.033 0.000 0.755 347 L CB -0.313 41.760 42.059 0.023 0.000 0.904 347 L HN 0.262 nan 8.230 nan 0.000 0.435 348 L N -0.430 120.818 121.223 0.043 0.000 2.056 348 L HA -0.201 4.171 4.340 0.052 0.000 0.207 348 L C 2.841 179.803 176.870 0.154 0.000 1.078 348 L CA 1.306 56.198 54.840 0.087 0.000 0.749 348 L CB -0.539 41.535 42.059 0.025 0.000 0.901 348 L HN 0.273 nan 8.230 nan 0.000 0.433 349 A N -0.255 122.619 122.820 0.090 0.000 1.933 349 A HA -0.238 4.113 4.320 0.052 0.000 0.218 349 A C 2.034 179.641 177.584 0.038 0.000 1.175 349 A CA 1.650 53.728 52.037 0.067 0.000 0.628 349 A CB -0.425 18.601 19.000 0.042 0.000 0.814 349 A HN 0.478 nan 8.150 nan 0.000 0.444 350 E N -0.429 119.792 120.200 0.035 0.000 2.204 350 E HA -0.038 4.343 4.350 0.052 0.000 0.194 350 E C 2.053 178.656 176.600 0.005 0.000 0.989 350 E CA 0.709 57.117 56.400 0.014 0.000 0.824 350 E CB -0.204 29.507 29.700 0.017 0.000 0.756 350 E HN 0.638 nan 8.360 nan 0.000 0.477 351 A N 0.144 122.992 122.820 0.046 0.000 2.119 351 A HA 0.159 4.511 4.320 0.052 0.000 0.216 351 A C 1.771 179.275 177.584 -0.133 0.000 1.152 351 A CA 1.069 53.135 52.037 0.048 0.000 0.708 351 A CB -0.082 19.054 19.000 0.227 0.000 0.805 351 A HN 0.348 nan 8.150 nan 0.000 0.460 352 G N -2.616 106.080 108.800 -0.173 0.000 2.159 352 G HA2 -0.143 3.848 3.960 0.052 0.000 0.170 352 G HA3 -0.143 3.848 3.960 0.052 0.000 0.170 352 G C -0.184 174.400 174.900 -0.526 0.000 1.007 352 G CA -0.229 44.653 45.100 -0.363 0.000 0.672 352 G HN 0.271 nan 8.290 nan 0.000 0.507 353 F N 2.384 122.306 119.950 -0.046 0.000 2.405 353 F HA 0.634 5.192 4.527 0.053 0.000 0.355 353 F C 1.165 176.949 175.800 -0.026 0.000 1.121 353 F CA 0.249 58.226 58.000 -0.039 0.000 1.112 353 F CB 1.647 40.620 39.000 -0.045 0.000 1.126 353 F HN 0.215 nan 8.300 nan 0.000 0.481 354 T N -0.572 114.049 114.554 0.112 0.000 2.819 354 T HA 0.698 5.079 4.350 0.052 0.000 0.271 354 T C 0.918 175.664 174.700 0.077 0.000 0.986 354 T CA -0.143 61.997 62.100 0.066 0.000 0.989 354 T CB 1.329 70.209 68.868 0.020 0.000 1.396 354 T HN 0.477 nan 8.240 nan 0.000 0.597 355 A N -0.851 121.998 122.820 0.047 0.000 2.195 355 A HA 0.205 4.557 4.320 0.052 0.000 0.210 355 A C 1.872 179.477 177.584 0.036 0.000 1.165 355 A CA 0.463 52.524 52.037 0.041 0.000 0.806 355 A CB -0.622 18.395 19.000 0.029 0.000 0.847 355 A HN 0.873 nan 8.150 nan 0.000 0.482 356 D N 0.461 120.880 120.400 0.031 0.000 2.271 356 D HA -0.020 4.652 4.640 0.052 0.000 0.206 356 D C 0.313 176.631 176.300 0.031 0.000 0.967 356 D CA 0.787 54.801 54.000 0.023 0.000 0.867 356 D CB 0.202 41.008 40.800 0.011 0.000 0.960 356 D HN 0.605 nan 8.370 nan 0.000 0.509 357 K N 0.990 121.418 120.400 0.047 0.000 2.753 357 K HA 0.364 4.715 4.320 0.052 0.000 0.185 357 K C -2.948 173.754 176.600 0.171 0.000 1.071 357 K CA -1.497 54.834 56.287 0.073 0.000 0.999 357 K CB 1.990 34.502 32.500 0.022 0.000 1.244 357 K HN -0.149 nan 8.250 nan 0.000 0.594 358 P HA 0.092 nan 4.420 nan 0.000 0.279 358 P C -0.544 176.852 177.300 0.161 0.000 1.282 358 P CA -0.812 62.378 63.100 0.149 0.000 0.788 358 P CB 0.661 32.393 31.700 0.053 0.000 1.139 359 L N 0.365 121.541 121.223 -0.079 0.000 2.265 359 L HA 0.446 4.817 4.340 0.052 0.000 0.288 359 L C -0.639 176.184 176.870 -0.079 0.000 1.058 359 L CA 0.576 55.241 54.840 -0.291 0.000 0.809 359 L CB 0.126 41.724 42.059 -0.768 0.000 1.179 359 L HN 0.256 nan 8.230 nan 0.000 0.429 360 T N 6.676 121.242 114.554 0.021 0.000 2.848 360 T HA 0.739 5.121 4.350 0.052 0.000 0.285 360 T C -0.871 173.917 174.700 0.148 0.000 0.995 360 T CA -0.132 61.964 62.100 -0.008 0.000 0.970 360 T CB 0.818 69.690 68.868 0.006 0.000 0.976 360 T HN 0.487 nan 8.240 nan 0.000 0.441 361 F N -0.494 119.493 119.950 0.063 0.000 2.745 361 F HA 0.710 5.269 4.527 0.052 0.000 0.316 361 F C -1.355 174.508 175.800 0.105 0.000 1.155 361 F CA -1.383 56.694 58.000 0.128 0.000 0.937 361 F CB 0.827 39.998 39.000 0.286 0.000 1.361 361 F HN 0.216 nan 8.300 nan 0.000 0.472 362 D N 1.561 122.189 120.400 0.379 0.000 2.193 362 D HA 0.458 5.129 4.640 0.052 0.000 0.249 362 D C -1.253 175.260 176.300 0.355 0.000 1.034 362 D CA -0.104 54.048 54.000 0.253 0.000 0.902 362 D CB 2.468 43.391 40.800 0.204 0.000 1.182 362 D HN 0.533 nan 8.370 nan 0.000 0.436 363 L N 2.868 124.250 121.223 0.265 0.000 2.345 363 L HA 0.320 4.691 4.340 0.052 0.000 0.274 363 L C -1.473 175.578 176.870 0.300 0.000 0.999 363 L CA -0.838 54.189 54.840 0.312 0.000 0.849 363 L CB 1.149 43.372 42.059 0.274 0.000 1.220 363 L HN 0.213 nan 8.230 nan 0.000 0.422 364 L N 6.574 127.967 121.223 0.283 0.000 2.292 364 L HA 0.628 4.999 4.340 0.052 0.000 0.284 364 L C -1.052 176.002 176.870 0.307 0.000 1.065 364 L CA 0.047 55.019 54.840 0.221 0.000 0.806 364 L CB 0.837 42.995 42.059 0.165 0.000 1.175 364 L HN 0.632 nan 8.230 nan 0.000 0.431 365 Y N 2.733 123.103 120.300 0.116 0.000 2.588 365 Y HA 0.599 5.180 4.550 0.052 0.000 0.343 365 Y C -0.877 174.850 175.900 -0.288 0.000 1.065 365 Y CA -1.521 56.544 58.100 -0.057 0.000 1.038 365 Y CB 0.823 39.297 38.460 0.024 0.000 1.297 365 Y HN 0.716 nan 8.280 nan 0.000 0.467 366 N N 0.610 118.936 118.700 -0.623 0.000 2.499 366 N HA 0.134 4.905 4.740 0.052 0.000 0.281 366 N C -0.683 174.826 175.510 -0.001 0.000 1.098 366 N CA -0.378 52.343 53.050 -0.548 0.000 0.979 366 N CB 1.305 39.331 38.487 -0.767 0.000 1.121 366 N HN 0.795 nan 8.380 nan 0.000 0.466 367 T N 1.147 115.689 114.554 -0.019 0.000 2.765 367 T HA 0.102 4.484 4.350 0.052 0.000 0.275 367 T C 0.319 175.106 174.700 0.146 0.000 1.007 367 T CA 0.545 62.706 62.100 0.103 0.000 1.175 367 T CB -0.438 68.452 68.868 0.037 0.000 0.993 367 T HN 0.731 nan 8.240 nan 0.000 0.510 368 S N 1.908 117.723 115.700 0.191 0.000 2.675 368 S HA 0.161 4.663 4.470 0.052 0.000 0.297 368 S C 0.168 174.780 174.600 0.021 0.000 1.035 368 S CA -0.848 57.388 58.200 0.060 0.000 0.852 368 S CB 1.107 64.296 63.200 -0.018 0.000 1.051 368 S HN 0.532 nan 8.310 nan 0.000 0.451 369 D N 2.012 122.394 120.400 -0.030 0.000 2.097 369 D HA -0.073 4.599 4.640 0.052 0.000 0.197 369 D C 1.944 178.199 176.300 -0.076 0.000 0.984 369 D CA 1.474 55.452 54.000 -0.036 0.000 0.826 369 D CB -0.159 40.624 40.800 -0.030 0.000 0.973 369 D HN 0.432 nan 8.370 nan 0.000 0.460 370 L N 1.325 122.468 121.223 -0.134 0.000 1.989 370 L HA -0.191 4.181 4.340 0.052 0.000 0.211 370 L C 2.189 179.000 176.870 -0.098 0.000 1.071 370 L CA 1.912 56.660 54.840 -0.153 0.000 0.749 370 L CB -0.823 41.103 42.059 -0.222 0.000 0.890 370 L HN 0.066 nan 8.230 nan 0.000 0.431 371 H N -0.156 118.928 119.070 0.022 0.000 2.389 371 H HA -0.135 4.452 4.556 0.052 0.000 0.299 371 H C 2.204 177.327 175.328 -0.341 0.000 1.081 371 H CA 1.605 57.639 56.048 -0.024 0.000 1.345 371 H CB -0.272 29.530 29.762 0.067 0.000 1.393 371 H HN 0.456 nan 8.280 nan 0.000 0.520 372 K N 1.173 121.378 120.400 -0.325 0.000 2.002 372 K HA -0.131 4.220 4.320 0.052 0.000 0.209 372 K C 2.036 178.477 176.600 -0.265 0.000 1.048 372 K CA 1.113 57.078 56.287 -0.536 0.000 0.930 372 K CB 0.228 32.615 32.500 -0.188 0.000 0.714 372 K HN -0.017 nan 8.250 nan 0.000 0.438 373 K N 0.847 121.166 120.400 -0.136 0.000 2.057 373 K HA -0.131 4.220 4.320 0.052 0.000 0.207 373 K C 2.207 178.758 176.600 -0.080 0.000 1.049 373 K CA 1.168 57.401 56.287 -0.088 0.000 0.931 373 K CB -0.320 32.142 32.500 -0.065 0.000 0.714 373 K HN 0.282 nan 8.250 nan 0.000 0.440 374 L N 0.391 121.580 121.223 -0.057 0.000 2.093 374 L HA -0.125 4.246 4.340 0.052 0.000 0.208 374 L C 2.514 179.378 176.870 -0.010 0.000 1.085 374 L CA 1.005 55.836 54.840 -0.014 0.000 0.755 374 L CB -0.491 41.598 42.059 0.051 0.000 0.904 374 L HN 0.107 nan 8.230 nan 0.000 0.435 375 A N 0.099 122.890 122.820 -0.049 0.000 1.930 375 A HA -0.142 4.209 4.320 0.052 0.000 0.217 375 A C 2.175 179.696 177.584 -0.105 0.000 1.175 375 A CA 1.232 53.222 52.037 -0.078 0.000 0.627 375 A CB -0.522 18.379 19.000 -0.166 0.000 0.815 375 A HN 0.348 nan 8.150 nan 0.000 0.443 376 I N -0.372 120.136 120.570 -0.105 0.000 2.252 376 I HA -0.249 3.953 4.170 0.052 0.000 0.245 376 I C 2.957 179.028 176.117 -0.077 0.000 1.102 376 I CA 0.999 62.257 61.300 -0.071 0.000 1.385 376 I CB -0.304 37.662 38.000 -0.058 0.000 1.064 376 I HN 0.355 nan 8.210 nan 0.000 0.414 377 A N 0.355 123.123 122.820 -0.086 0.000 1.902 377 A HA -0.134 4.218 4.320 0.052 0.000 0.217 377 A C 2.410 179.905 177.584 -0.148 0.000 1.181 377 A CA 1.568 53.549 52.037 -0.093 0.000 0.623 377 A CB -0.883 18.068 19.000 -0.081 0.000 0.818 377 A HN 0.234 nan 8.150 nan 0.000 0.443 378 V N -0.147 119.636 119.914 -0.220 0.000 2.427 378 V HA -0.214 3.938 4.120 0.052 0.000 0.248 378 V C 3.041 178.899 176.094 -0.393 0.000 1.051 378 V CA 1.745 63.775 62.300 -0.450 0.000 1.048 378 V CB -1.178 30.244 31.823 -0.669 0.000 0.666 378 V HN 0.614 nan 8.190 nan 0.000 0.456 379 A N -0.590 122.114 122.820 -0.194 0.000 1.883 379 A HA -0.269 4.082 4.320 0.052 0.000 0.217 379 A C 2.573 180.151 177.584 -0.009 0.000 1.186 379 A CA 2.434 54.444 52.037 -0.044 0.000 0.624 379 A CB -0.859 18.121 19.000 -0.033 0.000 0.822 379 A HN 0.483 nan 8.150 nan 0.000 0.444 380 S N -0.575 115.100 115.700 -0.043 0.000 2.368 380 S HA -0.103 4.399 4.470 0.052 0.000 0.224 380 S C 1.913 176.511 174.600 -0.004 0.000 1.029 380 S CA 1.376 59.565 58.200 -0.019 0.000 0.988 380 S CB -0.519 62.663 63.200 -0.030 0.000 0.838 380 S HN 0.477 nan 8.310 nan 0.000 0.462 381 I N -0.028 120.511 120.570 -0.052 0.000 2.226 381 I HA -0.169 4.032 4.170 0.052 0.000 0.245 381 I C 2.128 178.296 176.117 0.084 0.000 1.100 381 I CA 1.032 62.311 61.300 -0.035 0.000 1.374 381 I CB -0.354 37.564 38.000 -0.136 0.000 1.057 381 I HN 0.430 nan 8.210 nan 0.000 0.413 382 W N 1.422 122.713 121.300 -0.014 0.000 2.436 382 W HA -0.136 4.556 4.660 0.053 0.000 0.284 382 W C 2.640 179.147 176.519 -0.019 0.000 1.225 382 W CA 0.878 58.218 57.345 -0.008 0.000 1.271 382 W CB -0.674 28.781 29.460 -0.009 0.000 1.114 382 W HN 0.091 nan 8.180 nan 0.000 0.559 383 K N 1.060 121.569 120.400 0.182 0.000 2.025 383 K HA -0.156 4.195 4.320 0.052 0.000 0.207 383 K C 2.006 178.650 176.600 0.073 0.000 1.049 383 K CA 1.523 57.862 56.287 0.087 0.000 0.933 383 K CB -0.533 31.994 32.500 0.045 0.000 0.714 383 K HN -0.313 nan 8.250 nan 0.000 0.438 384 K N 0.460 120.902 120.400 0.070 0.000 2.025 384 K HA -0.033 4.318 4.320 0.052 0.000 0.207 384 K C 1.546 178.188 176.600 0.069 0.000 1.049 384 K CA 1.451 57.771 56.287 0.056 0.000 0.933 384 K CB -0.245 32.280 32.500 0.042 0.000 0.714 384 K HN 0.203 nan 8.250 nan 0.000 0.438 385 N N 0.193 118.953 118.700 0.100 0.000 2.416 385 N HA -0.069 4.702 4.740 0.052 0.000 0.177 385 N C 1.282 176.856 175.510 0.106 0.000 1.036 385 N CA 0.508 53.623 53.050 0.108 0.000 0.901 385 N CB 0.269 38.842 38.487 0.142 0.000 0.976 385 N HN 0.083 nan 8.380 nan 0.000 0.444 386 L N -1.548 119.741 121.223 0.110 0.000 3.128 386 L HA 0.411 4.783 4.340 0.052 0.000 0.277 386 L C 0.714 177.603 176.870 0.031 0.000 1.171 386 L CA 0.534 55.412 54.840 0.063 0.000 1.008 386 L CB 0.148 42.236 42.059 0.048 0.000 1.442 386 L HN 0.170 nan 8.230 nan 0.000 0.584 387 G N 0.770 109.594 108.800 0.040 0.000 2.160 387 G HA2 -0.194 3.797 3.960 0.052 0.000 0.244 387 G HA3 -0.194 3.797 3.960 0.052 0.000 0.244 387 G C 0.157 175.052 174.900 -0.008 0.000 1.022 387 G CA 0.444 45.556 45.100 0.020 0.000 0.741 387 G HN 0.832 nan 8.290 nan 0.000 0.508 388 V N -2.772 117.131 119.914 -0.018 0.000 2.713 388 V HA 0.823 4.975 4.120 0.052 0.000 0.307 388 V C -0.058 175.979 176.094 -0.095 0.000 1.052 388 V CA -1.669 60.584 62.300 -0.078 0.000 0.967 388 V CB 1.924 33.679 31.823 -0.113 0.000 1.019 388 V HN 0.179 nan 8.190 nan 0.000 0.459 389 N N 2.452 121.055 118.700 -0.162 0.000 2.417 389 N HA 0.576 5.347 4.740 0.052 0.000 0.274 389 N C -0.648 174.660 175.510 -0.338 0.000 0.987 389 N CA -0.225 52.725 53.050 -0.166 0.000 0.912 389 N CB 1.973 40.403 38.487 -0.096 0.000 1.177 389 N HN 0.994 nan 8.380 nan 0.000 0.490 390 V N 0.511 120.251 119.914 -0.289 0.000 2.555 390 V HA 0.605 4.756 4.120 0.052 0.000 0.302 390 V C -0.608 175.404 176.094 -0.138 0.000 1.038 390 V CA -0.939 61.139 62.300 -0.370 0.000 0.887 390 V CB 1.548 33.166 31.823 -0.341 0.000 0.991 390 V HN 0.505 nan 8.190 nan 0.000 0.434 391 N N 5.068 123.719 118.700 -0.081 0.000 2.469 391 N HA 0.609 5.380 4.740 0.052 0.000 0.253 391 N C -0.990 174.561 175.510 0.069 0.000 0.970 391 N CA -0.505 52.549 53.050 0.008 0.000 0.940 391 N CB 1.497 39.999 38.487 0.026 0.000 1.128 391 N HN 0.619 nan 8.380 nan 0.000 0.503 392 L N 2.268 123.550 121.223 0.098 0.000 2.397 392 L HA 0.218 4.589 4.340 0.052 0.000 0.271 392 L C 0.326 177.288 176.870 0.154 0.000 1.148 392 L CA 0.286 55.239 54.840 0.188 0.000 0.825 392 L CB 0.233 42.441 42.059 0.248 0.000 1.117 392 L HN 0.571 nan 8.230 nan 0.000 0.456 393 E N 3.164 123.438 120.200 0.124 0.000 2.278 393 E HA 0.331 4.713 4.350 0.052 0.000 0.272 393 E C -1.361 175.051 176.600 -0.313 0.000 0.890 393 E CA -0.851 55.535 56.400 -0.023 0.000 0.770 393 E CB 1.685 31.394 29.700 0.016 0.000 1.212 393 E HN 0.552 nan 8.360 nan 0.000 0.415 394 N N 2.700 121.141 118.700 -0.432 0.000 2.456 394 N HA 0.262 5.033 4.740 0.052 0.000 0.296 394 N C -0.636 174.700 175.510 -0.290 0.000 1.102 394 N CA -0.514 52.113 53.050 -0.705 0.000 0.924 394 N CB 2.256 40.364 38.487 -0.631 0.000 1.186 394 N HN 0.497 nan 8.380 nan 0.000 0.492 395 Q N 0.326 119.987 119.800 -0.231 0.000 2.416 395 Q HA 0.258 4.630 4.340 0.052 0.000 0.281 395 Q C -0.934 175.053 176.000 -0.022 0.000 1.067 395 Q CA -0.766 55.000 55.803 -0.062 0.000 0.809 395 Q CB 2.672 31.433 28.738 0.038 0.000 1.418 395 Q HN 0.589 nan 8.270 nan 0.000 0.411 396 E N 1.035 121.259 120.200 0.040 0.000 2.408 396 E HA -0.082 4.299 4.350 0.052 0.000 0.259 396 E C 0.286 177.006 176.600 0.200 0.000 1.110 396 E CA -0.201 56.257 56.400 0.096 0.000 0.929 396 E CB 1.012 30.770 29.700 0.097 0.000 0.971 396 E HN 0.631 nan 8.360 nan 0.000 0.438 397 W N 3.567 124.879 121.300 0.020 0.000 2.290 397 W HA -0.353 4.339 4.660 0.053 0.000 0.328 397 W C 1.975 178.596 176.519 0.170 0.000 1.272 397 W CA 2.116 59.519 57.345 0.097 0.000 1.262 397 W CB -0.079 29.406 29.460 0.043 0.000 1.151 397 W HN 0.612 nan 8.180 nan 0.000 0.473 398 K N -0.320 120.164 120.400 0.141 0.000 2.057 398 K HA -0.170 4.182 4.320 0.052 0.000 0.207 398 K C 1.861 178.441 176.600 -0.033 0.000 1.049 398 K CA 2.270 58.543 56.287 -0.023 0.000 0.931 398 K CB -0.619 31.928 32.500 0.078 0.000 0.714 398 K HN -0.007 nan 8.250 nan 0.000 0.440 399 T N 1.022 115.597 114.554 0.035 0.000 2.737 399 T HA -0.132 4.249 4.350 0.052 0.000 0.265 399 T C 1.370 176.077 174.700 0.012 0.000 1.038 399 T CA 1.374 63.489 62.100 0.024 0.000 1.144 399 T CB -0.428 68.468 68.868 0.045 0.000 0.866 399 T HN 0.375 nan 8.240 nan 0.000 0.434 400 F N 2.066 121.936 119.950 -0.134 0.000 2.091 400 F HA -0.104 4.454 4.527 0.051 0.000 0.299 400 F C 1.868 177.497 175.800 -0.285 0.000 1.103 400 F CA 1.271 59.155 58.000 -0.193 0.000 1.228 400 F CB -0.609 38.300 39.000 -0.151 0.000 0.984 400 F HN 0.051 nan 8.300 nan 0.000 0.477 401 L N -0.083 120.853 121.223 -0.478 0.000 2.083 401 L HA -0.206 4.166 4.340 0.052 0.000 0.209 401 L C 2.384 179.075 176.870 -0.298 0.000 1.083 401 L CA 1.545 56.036 54.840 -0.581 0.000 0.752 401 L CB -0.927 40.819 42.059 -0.521 0.000 0.899 401 L HN 0.198 nan 8.230 nan 0.000 0.433 402 D N -0.215 120.090 120.400 -0.158 0.000 2.097 402 D HA -0.162 4.510 4.640 0.052 0.000 0.195 402 D C 2.028 178.291 176.300 -0.061 0.000 0.989 402 D CA 1.750 55.722 54.000 -0.047 0.000 0.827 402 D CB 0.162 40.942 40.800 -0.034 0.000 0.966 402 D HN 0.210 nan 8.370 nan 0.000 0.456 403 T N 0.600 115.079 114.554 -0.126 0.000 2.720 403 T HA -0.152 4.230 4.350 0.052 0.000 0.268 403 T C 2.099 176.708 174.700 -0.150 0.000 1.037 403 T CA 1.109 63.147 62.100 -0.104 0.000 1.144 403 T CB -0.072 68.727 68.868 -0.116 0.000 0.864 403 T HN 0.196 nan 8.240 nan 0.000 0.444 404 R N -0.091 120.149 120.500 -0.434 0.000 2.075 404 R HA -0.046 4.325 4.340 0.052 0.000 0.232 404 R C 2.511 178.739 176.300 -0.120 0.000 1.126 404 R CA 1.124 56.882 56.100 -0.571 0.000 0.963 404 R CB -0.306 29.428 30.300 -0.944 0.000 0.858 404 R HN 0.494 nan 8.270 nan 0.000 0.435 405 H N 0.769 119.793 119.070 -0.077 0.000 2.389 405 H HA -0.072 4.515 4.556 0.052 0.000 0.299 405 H C 1.942 177.365 175.328 0.158 0.000 1.081 405 H CA 1.323 57.389 56.048 0.030 0.000 1.345 405 H CB 0.151 29.881 29.762 -0.054 0.000 1.393 405 H HN 0.359 nan 8.280 nan 0.000 0.520 406 Q N -0.449 119.469 119.800 0.197 0.000 2.297 406 Q HA 0.005 4.377 4.340 0.052 0.000 0.204 406 Q C 1.195 177.230 176.000 0.058 0.000 0.962 406 Q CA 0.680 56.554 55.803 0.117 0.000 0.879 406 Q CB 0.413 29.189 28.738 0.065 0.000 0.947 406 Q HN 0.617 nan 8.270 nan 0.000 0.462 407 G N 1.533 110.411 108.800 0.130 0.000 2.137 407 G HA2 -0.252 3.740 3.960 0.052 0.000 0.237 407 G HA3 -0.252 3.740 3.960 0.052 0.000 0.237 407 G C 0.318 175.213 174.900 -0.009 0.000 1.002 407 G CA 0.489 45.539 45.100 -0.084 0.000 0.702 407 G HN 0.384 nan 8.290 nan 0.000 0.515 408 T N -0.948 113.704 114.554 0.164 0.000 3.540 408 T HA 0.622 5.003 4.350 0.052 0.000 0.269 408 T C -0.048 174.783 174.700 0.219 0.000 1.481 408 T CA 0.054 62.218 62.100 0.106 0.000 1.224 408 T CB -0.609 68.300 68.868 0.069 0.000 1.192 408 T HN 1.600 nan 8.240 nan 0.000 0.756 409 F N -1.773 118.137 119.950 -0.066 0.000 2.741 409 F HA 0.704 5.263 4.527 0.053 0.000 0.313 409 F C -0.880 174.856 175.800 -0.106 0.000 1.153 409 F CA -1.385 56.579 58.000 -0.061 0.000 0.931 409 F CB 0.636 39.593 39.000 -0.072 0.000 1.335 409 F HN -0.128 nan 8.300 nan 0.000 0.460 410 D N 0.550 120.889 120.400 -0.103 0.000 2.845 410 D HA 0.294 4.965 4.640 0.052 0.000 0.272 410 D C -0.335 175.594 176.300 -0.618 0.000 1.275 410 D CA 1.133 54.847 54.000 -0.476 0.000 1.029 410 D CB 0.584 41.300 40.800 -0.140 0.000 1.131 410 D HN 0.246 nan 8.370 nan 0.000 0.423 411 V N 0.387 120.236 119.914 -0.109 0.000 2.735 411 V HA 0.764 4.915 4.120 0.052 0.000 0.310 411 V C -0.761 175.533 176.094 0.333 0.000 1.061 411 V CA -0.878 61.459 62.300 0.062 0.000 0.913 411 V CB 1.885 33.709 31.823 0.001 0.000 1.005 411 V HN 0.333 nan 8.190 nan 0.000 0.428 412 A N 3.728 126.728 122.820 0.299 0.000 2.449 412 A HA 0.780 5.131 4.320 0.052 0.000 0.302 412 A C -0.439 177.258 177.584 0.189 0.000 1.048 412 A CA -0.778 51.359 52.037 0.166 0.000 0.708 412 A CB 1.704 20.534 19.000 -0.283 0.000 1.274 412 A HN 0.733 nan 8.150 nan 0.000 0.410 413 R N 1.201 121.845 120.500 0.241 0.000 2.590 413 R HA 0.513 4.884 4.340 0.052 0.000 0.274 413 R C -0.312 175.816 176.300 -0.288 0.000 1.061 413 R CA 1.006 57.060 56.100 -0.077 0.000 1.081 413 R CB 0.522 30.800 30.300 -0.037 0.000 0.984 413 R HN 1.161 nan 8.270 nan 0.000 0.448 414 A N 1.891 124.287 122.820 -0.705 0.000 2.593 414 A HA 0.774 5.125 4.320 0.052 0.000 0.290 414 A C -1.005 176.102 177.584 -0.796 0.000 1.126 414 A CA -0.174 51.410 52.037 -0.755 0.000 0.695 414 A CB 2.095 20.388 19.000 -1.180 0.000 1.290 414 A HN 0.812 nan 8.150 nan 0.000 0.414 415 G N -0.663 107.951 108.800 -0.309 0.000 2.750 415 G HA2 0.492 4.483 3.960 0.052 0.000 0.298 415 G HA3 0.492 4.483 3.960 0.052 0.000 0.298 415 G C -1.595 173.497 174.900 0.320 0.000 1.412 415 G CA -0.226 44.940 45.100 0.109 0.000 1.078 415 G HN 0.993 nan 8.290 nan 0.000 0.573 416 W N 2.721 124.133 121.300 0.186 0.000 2.656 416 W HA 0.568 5.261 4.660 0.056 0.000 0.327 416 W C -1.094 175.265 176.519 -0.268 0.000 1.041 416 W CA -0.809 56.485 57.345 -0.084 0.000 1.229 416 W CB 2.093 31.426 29.460 -0.211 0.000 1.397 416 W HN 0.587 nan 8.180 nan 0.000 0.479 417 c N 4.028 122.121 118.600 -0.844 0.000 2.411 417 c HA 0.667 5.268 4.570 0.052 0.000 0.330 417 c C 0.884 174.417 174.090 -0.928 0.000 1.224 417 c CA -0.491 55.411 56.329 -0.713 0.000 1.770 417 c CB 0.600 42.751 42.510 -0.599 0.000 2.297 417 c HN 0.687 nan 8.230 nan 0.000 0.507 418 A N 2.194 124.736 122.820 -0.464 0.000 2.520 418 A HA 0.184 4.535 4.320 0.052 0.000 0.235 418 A C 0.843 178.264 177.584 -0.272 0.000 1.065 418 A CA 0.385 52.224 52.037 -0.330 0.000 0.764 418 A CB 0.201 19.176 19.000 -0.041 0.000 1.002 418 A HN 0.934 nan 8.150 nan 0.000 0.502 419 D N -0.909 119.387 120.400 -0.174 0.000 2.338 419 D HA 0.159 4.830 4.640 0.052 0.000 0.208 419 D C -0.357 176.077 176.300 0.223 0.000 0.997 419 D CA 1.409 55.450 54.000 0.070 0.000 0.880 419 D CB 0.209 41.126 40.800 0.195 0.000 0.980 419 D HN 0.671 nan 8.370 nan 0.000 0.509 420 Y N -1.416 118.915 120.300 0.053 0.000 2.544 420 Y HA 0.475 5.055 4.550 0.049 0.000 0.342 420 Y C -0.648 175.242 175.900 -0.018 0.000 1.062 420 Y CA -1.537 56.573 58.100 0.017 0.000 1.023 420 Y CB 0.451 38.910 38.460 -0.001 0.000 1.308 420 Y HN -0.404 nan 8.280 nan 0.000 0.457 421 N N 3.171 121.906 118.700 0.058 0.000 2.739 421 N HA 0.182 4.953 4.740 0.052 0.000 0.266 421 N C -1.116 174.350 175.510 -0.073 0.000 1.168 421 N CA 0.459 53.489 53.050 -0.034 0.000 1.055 421 N CB -0.226 38.272 38.487 0.019 0.000 1.393 421 N HN 0.786 nan 8.380 nan 0.000 0.514 422 E N 2.375 122.444 120.200 -0.218 0.000 2.400 422 E HA 0.194 4.576 4.350 0.052 0.000 0.285 422 E C -2.343 173.995 176.600 -0.436 0.000 1.005 422 E CA -1.379 54.848 56.400 -0.288 0.000 0.816 422 E CB 1.774 31.306 29.700 -0.280 0.000 1.220 422 E HN 0.077 nan 8.360 nan 0.000 0.426 423 P HA -0.160 nan 4.420 nan 0.000 0.217 423 P C 1.207 178.159 177.300 -0.581 0.000 1.148 423 P CA 2.075 64.797 63.100 -0.630 0.000 0.828 423 P CB -0.005 31.142 31.700 -0.921 0.000 0.783 424 T N -4.347 109.852 114.554 -0.591 0.000 2.929 424 T HA -0.104 4.277 4.350 0.052 0.000 0.271 424 T C 1.983 176.501 174.700 -0.304 0.000 1.085 424 T CA 1.309 63.221 62.100 -0.314 0.000 1.125 424 T CB -1.187 67.646 68.868 -0.058 0.000 0.874 424 T HN 0.014 nan 8.240 nan 0.000 0.494 425 S N -0.186 115.182 115.700 -0.554 0.000 2.400 425 S HA -0.003 4.498 4.470 0.052 0.000 0.232 425 S C 1.306 175.794 174.600 -0.186 0.000 1.025 425 S CA 0.768 58.589 58.200 -0.631 0.000 0.993 425 S CB -0.545 62.009 63.200 -1.077 0.000 0.808 425 S HN 0.577 nan 8.310 nan 0.000 0.478 426 F N 0.818 120.591 119.950 -0.296 0.000 2.222 426 F HA 0.332 4.889 4.527 0.049 0.000 0.285 426 F C 1.947 177.607 175.800 -0.233 0.000 1.068 426 F CA 0.499 58.292 58.000 -0.345 0.000 1.265 426 F CB -0.486 38.193 39.000 -0.536 0.000 1.087 426 F HN 0.087 nan 8.300 nan 0.000 0.511 427 L N 0.133 121.381 121.223 0.042 0.000 2.127 427 L HA -0.256 4.115 4.340 0.052 0.000 0.211 427 L C 1.906 178.849 176.870 0.122 0.000 1.089 427 L CA 0.988 55.930 54.840 0.171 0.000 0.757 427 L CB -0.702 41.416 42.059 0.098 0.000 0.899 427 L HN 0.159 nan 8.230 nan 0.000 0.434 428 N N -0.465 118.148 118.700 -0.144 0.000 2.364 428 N HA -0.141 4.630 4.740 0.052 0.000 0.183 428 N C 1.900 177.274 175.510 -0.228 0.000 1.022 428 N CA 1.744 54.612 53.050 -0.303 0.000 0.883 428 N CB -0.384 37.513 38.487 -0.983 0.000 0.965 428 N HN 0.462 nan 8.380 nan 0.000 0.438 429 T N -2.441 111.953 114.554 -0.268 0.000 3.072 429 T HA 0.052 4.434 4.350 0.052 0.000 0.266 429 T C 1.399 175.978 174.700 -0.202 0.000 1.127 429 T CA 0.576 62.502 62.100 -0.289 0.000 1.107 429 T CB 0.012 68.451 68.868 -0.715 0.000 0.910 429 T HN -0.021 nan 8.240 nan 0.000 0.513 430 M N 0.268 119.804 119.600 -0.105 0.000 2.371 430 M HA 0.387 4.898 4.480 0.052 0.000 0.246 430 M C -0.165 176.171 176.300 0.061 0.000 1.103 430 M CA -0.335 54.862 55.300 -0.172 0.000 1.010 430 M CB -0.454 31.811 32.600 -0.558 0.000 1.457 430 M HN 0.233 nan 8.290 nan 0.000 0.486 431 L N 1.481 122.830 121.223 0.210 0.000 2.485 431 L HA 0.008 4.379 4.340 0.052 0.000 0.275 431 L C 1.801 178.747 176.870 0.125 0.000 1.207 431 L CA 0.607 55.602 54.840 0.259 0.000 0.855 431 L CB 0.743 42.932 42.059 0.217 0.000 1.114 431 L HN 0.391 nan 8.230 nan 0.000 0.485 432 S N 1.344 117.100 115.700 0.093 0.000 2.374 432 S HA -0.194 4.308 4.470 0.052 0.000 0.227 432 S C 0.965 175.580 174.600 0.024 0.000 1.037 432 S CA 1.266 59.478 58.200 0.020 0.000 1.024 432 S CB -0.392 62.804 63.200 -0.006 0.000 0.861 432 S HN 0.775 nan 8.310 nan 0.000 0.456 433 D N 1.026 121.454 120.400 0.047 0.000 2.358 433 D HA 0.203 4.875 4.640 0.052 0.000 0.224 433 D C 0.297 176.621 176.300 0.040 0.000 1.123 433 D CA -0.094 53.928 54.000 0.037 0.000 0.833 433 D CB -0.235 40.589 40.800 0.040 0.000 0.946 433 D HN 0.349 nan 8.370 nan 0.000 0.505 434 S N 0.248 115.980 115.700 0.054 0.000 2.549 434 S HA 0.135 4.637 4.470 0.052 0.000 0.279 434 S C 1.529 176.130 174.600 0.001 0.000 1.321 434 S CA 0.042 58.283 58.200 0.067 0.000 1.054 434 S CB 0.913 64.178 63.200 0.109 0.000 0.899 434 S HN 0.280 nan 8.310 nan 0.000 0.497 435 S N 3.829 119.514 115.700 -0.024 0.000 2.474 435 S HA -0.069 4.432 4.470 0.052 0.000 0.235 435 S C 0.933 175.516 174.600 -0.028 0.000 0.997 435 S CA 1.033 59.203 58.200 -0.050 0.000 0.949 435 S CB -0.611 62.535 63.200 -0.091 0.000 0.766 435 S HN 0.853 nan 8.310 nan 0.000 0.517 436 N N 1.633 120.291 118.700 -0.070 0.000 2.336 436 N HA 0.138 4.909 4.740 0.052 0.000 0.189 436 N C -0.033 175.340 175.510 -0.227 0.000 1.113 436 N CA -0.077 52.888 53.050 -0.143 0.000 0.858 436 N CB -0.017 38.306 38.487 -0.274 0.000 0.970 436 N HN 0.244 nan 8.380 nan 0.000 0.471 437 N N 1.203 119.791 118.700 -0.186 0.000 2.448 437 N HA 0.011 4.783 4.740 0.052 0.000 0.250 437 N C 0.405 175.671 175.510 -0.407 0.000 1.136 437 N CA 0.231 53.125 53.050 -0.261 0.000 0.953 437 N CB 0.487 38.867 38.487 -0.177 0.000 1.251 437 N HN 0.192 nan 8.380 nan 0.000 0.502 438 T N -0.584 113.718 114.554 -0.420 0.000 3.086 438 T HA 0.211 4.593 4.350 0.052 0.000 0.250 438 T C 1.442 176.010 174.700 -0.220 0.000 1.074 438 T CA 0.219 62.037 62.100 -0.470 0.000 0.988 438 T CB 0.275 68.852 68.868 -0.485 0.000 0.988 438 T HN 0.288 nan 8.240 nan 0.000 0.530 439 A N 1.199 123.907 122.820 -0.185 0.000 2.123 439 A HA 0.104 4.455 4.320 0.052 0.000 0.214 439 A C 0.898 178.528 177.584 0.076 0.000 1.152 439 A CA 0.235 52.267 52.037 -0.009 0.000 0.728 439 A CB -0.773 18.159 19.000 -0.112 0.000 0.814 439 A HN 0.718 nan 8.150 nan 0.000 0.464 440 H N -2.908 116.165 119.070 0.004 0.000 2.770 440 H HA -0.229 4.359 4.556 0.053 0.000 0.309 440 H C -0.547 174.791 175.328 0.017 0.000 1.206 440 H CA 1.139 57.186 56.048 -0.002 0.000 1.147 440 H CB -2.039 27.707 29.762 -0.027 0.000 1.422 440 H HN 0.706 nan 8.280 nan 0.000 0.420 441 Y N 1.532 121.779 120.300 -0.088 0.000 2.320 441 Y HA 0.400 4.981 4.550 0.053 0.000 0.334 441 Y C -0.179 175.662 175.900 -0.099 0.000 1.055 441 Y CA -0.494 57.536 58.100 -0.118 0.000 1.143 441 Y CB 0.908 39.237 38.460 -0.218 0.000 1.193 441 Y HN 0.037 nan 8.280 nan 0.000 0.477 442 K N 5.196 125.287 120.400 -0.515 0.000 2.640 442 K HA 0.332 4.683 4.320 0.052 0.000 0.245 442 K C -1.339 174.939 176.600 -0.536 0.000 0.962 442 K CA -0.635 55.412 56.287 -0.401 0.000 0.896 442 K CB 1.672 34.068 32.500 -0.174 0.000 1.147 442 K HN 0.532 nan 8.250 nan 0.000 0.445 443 S N 3.476 118.867 115.700 -0.516 0.000 2.756 443 S HA 0.360 4.861 4.470 0.052 0.000 0.303 443 S C -2.135 172.447 174.600 -0.031 0.000 1.135 443 S CA -1.732 56.288 58.200 -0.300 0.000 1.066 443 S CB 1.078 64.075 63.200 -0.338 0.000 1.008 443 S HN 0.219 nan 8.310 nan 0.000 0.482 444 P HA -0.047 nan 4.420 nan 0.000 0.216 444 P C 1.414 178.744 177.300 0.051 0.000 1.150 444 P CA 1.445 64.556 63.100 0.019 0.000 0.837 444 P CB 0.104 31.805 31.700 0.002 0.000 0.786 445 A N -1.127 121.731 122.820 0.064 0.000 1.902 445 A HA -0.195 4.156 4.320 0.052 0.000 0.217 445 A C 2.140 179.794 177.584 0.117 0.000 1.181 445 A CA 1.371 53.456 52.037 0.079 0.000 0.623 445 A CB -1.817 17.234 19.000 0.086 0.000 0.818 445 A HN 0.154 nan 8.150 nan 0.000 0.443 446 F N 1.396 121.377 119.950 0.051 0.000 2.102 446 F HA -0.202 4.356 4.527 0.051 0.000 0.298 446 F C 1.784 177.630 175.800 0.076 0.000 1.105 446 F CA 2.202 60.259 58.000 0.095 0.000 1.239 446 F CB -0.221 38.892 39.000 0.188 0.000 0.991 446 F HN 0.244 nan 8.300 nan 0.000 0.474 447 D N 0.352 120.850 120.400 0.164 0.000 2.123 447 D HA -0.220 4.452 4.640 0.052 0.000 0.196 447 D C 2.104 178.390 176.300 -0.024 0.000 0.992 447 D CA 1.587 55.628 54.000 0.068 0.000 0.833 447 D CB -0.424 40.442 40.800 0.109 0.000 0.954 447 D HN 0.274 nan 8.370 nan 0.000 0.455 448 K N 0.718 121.111 120.400 -0.013 0.000 2.025 448 K HA -0.052 4.300 4.320 0.052 0.000 0.207 448 K C 2.164 178.731 176.600 -0.056 0.000 1.049 448 K CA 0.721 56.996 56.287 -0.020 0.000 0.933 448 K CB -0.392 32.106 32.500 -0.002 0.000 0.714 448 K HN 0.072 nan 8.250 nan 0.000 0.438 449 L N 0.577 121.741 121.223 -0.098 0.000 2.042 449 L HA -0.208 4.164 4.340 0.052 0.000 0.210 449 L C 2.232 179.021 176.870 -0.135 0.000 1.076 449 L CA 0.867 55.634 54.840 -0.120 0.000 0.749 449 L CB -0.490 41.479 42.059 -0.151 0.000 0.893 449 L HN 0.252 nan 8.230 nan 0.000 0.432 450 I N -0.069 120.378 120.570 -0.205 0.000 2.353 450 I HA -0.190 4.011 4.170 0.052 0.000 0.248 450 I C 2.822 178.939 176.117 0.000 0.000 1.119 450 I CA 1.430 62.666 61.300 -0.106 0.000 1.417 450 I CB -1.585 36.310 38.000 -0.176 0.000 1.078 450 I HN 0.168 nan 8.210 nan 0.000 0.421 451 A N 0.746 123.562 122.820 -0.006 0.000 1.933 451 A HA -0.208 4.143 4.320 0.052 0.000 0.218 451 A C 1.865 179.448 177.584 -0.000 0.000 1.175 451 A CA 1.846 53.897 52.037 0.023 0.000 0.628 451 A CB -0.575 18.437 19.000 0.020 0.000 0.814 451 A HN 0.350 nan 8.150 nan 0.000 0.444 452 D N -0.459 119.929 120.400 -0.021 0.000 2.312 452 D HA -0.082 4.590 4.640 0.052 0.000 0.211 452 D C 2.161 178.437 176.300 -0.040 0.000 0.964 452 D CA 1.596 55.577 54.000 -0.032 0.000 0.877 452 D CB -0.498 40.277 40.800 -0.042 0.000 0.924 452 D HN 0.660 nan 8.370 nan 0.000 0.515 453 T N -1.516 113.019 114.554 -0.031 0.000 2.915 453 T HA -0.068 4.313 4.350 0.052 0.000 0.269 453 T C 1.824 176.528 174.700 0.007 0.000 1.071 453 T CA 0.598 62.668 62.100 -0.049 0.000 1.132 453 T CB -0.228 68.633 68.868 -0.010 0.000 0.878 453 T HN 0.161 nan 8.240 nan 0.000 0.479 454 L N -0.514 120.721 121.223 0.020 0.000 2.667 454 L HA 0.360 4.732 4.340 0.052 0.000 0.232 454 L C 2.198 179.053 176.870 -0.025 0.000 1.138 454 L CA 0.125 54.966 54.840 0.002 0.000 0.921 454 L CB 0.024 42.056 42.059 -0.046 0.000 1.180 454 L HN 0.187 nan 8.230 nan 0.000 0.487 455 K N 0.038 120.423 120.400 -0.025 0.000 2.379 455 K HA 0.091 4.442 4.320 0.052 0.000 0.194 455 K C 0.479 177.070 176.600 -0.015 0.000 1.031 455 K CA 0.129 56.403 56.287 -0.022 0.000 1.037 455 K CB 0.682 33.168 32.500 -0.024 0.000 0.824 455 K HN 0.165 nan 8.250 nan 0.000 0.516 456 V N -2.432 117.471 119.914 -0.018 0.000 2.713 456 V HA 0.626 4.778 4.120 0.052 0.000 0.307 456 V C 0.215 176.310 176.094 0.001 0.000 1.052 456 V CA -0.756 61.535 62.300 -0.015 0.000 0.967 456 V CB 1.581 33.383 31.823 -0.035 0.000 1.019 456 V HN -0.034 nan 8.190 nan 0.000 0.459 457 A N 2.346 125.173 122.820 0.012 0.000 2.630 457 A HA 0.481 4.832 4.320 0.052 0.000 0.290 457 A C 0.190 177.793 177.584 0.032 0.000 1.267 457 A CA 0.031 52.087 52.037 0.032 0.000 0.950 457 A CB -0.817 18.213 19.000 0.049 0.000 1.144 457 A HN 1.066 nan 8.150 nan 0.000 0.527 458 D N -1.875 118.533 120.400 0.015 0.000 2.661 458 D HA 0.168 4.839 4.640 0.052 0.000 0.228 458 D C -1.010 175.291 176.300 0.002 0.000 1.183 458 D CA -0.407 53.603 54.000 0.017 0.000 0.844 458 D CB 0.771 41.580 40.800 0.015 0.000 1.555 458 D HN -0.141 nan 8.370 nan 0.000 0.453 459 D N 0.557 120.967 120.400 0.017 0.000 2.269 459 D HA -0.069 4.602 4.640 0.052 0.000 0.208 459 D C 1.587 177.879 176.300 -0.014 0.000 0.963 459 D CA 1.169 55.177 54.000 0.013 0.000 0.864 459 D CB 0.160 40.989 40.800 0.048 0.000 0.936 459 D HN 0.457 nan 8.370 nan 0.000 0.505 460 T N 0.741 115.289 114.554 -0.010 0.000 2.777 460 T HA -0.130 4.251 4.350 0.052 0.000 0.266 460 T C 1.984 176.656 174.700 -0.047 0.000 1.040 460 T CA 0.965 63.055 62.100 -0.018 0.000 1.141 460 T CB -0.068 68.797 68.868 -0.005 0.000 0.868 460 T HN 0.204 nan 8.240 nan 0.000 0.444 461 Q N 0.271 120.038 119.800 -0.055 0.000 2.119 461 Q HA 0.024 4.395 4.340 0.052 0.000 0.201 461 Q C 2.544 178.453 176.000 -0.153 0.000 0.972 461 Q CA 0.924 56.680 55.803 -0.078 0.000 0.847 461 Q CB -0.074 28.630 28.738 -0.058 0.000 0.903 461 Q HN 0.353 nan 8.270 nan 0.000 0.433 462 R N -0.040 120.346 120.500 -0.190 0.000 2.073 462 R HA -0.117 4.255 4.340 0.052 0.000 0.234 462 R C 2.279 178.201 176.300 -0.631 0.000 1.134 462 R CA 1.685 57.543 56.100 -0.403 0.000 0.952 462 R CB -0.065 30.073 30.300 -0.269 0.000 0.850 462 R HN 0.091 nan 8.270 nan 0.000 0.433 463 S N 0.486 116.012 115.700 -0.291 0.000 2.399 463 S HA -0.127 4.374 4.470 0.052 0.000 0.231 463 S C 1.525 176.073 174.600 -0.086 0.000 1.022 463 S CA 1.308 59.441 58.200 -0.112 0.000 0.983 463 S CB -0.096 63.113 63.200 0.015 0.000 0.803 463 S HN 0.432 nan 8.310 nan 0.000 0.480 464 E N 0.814 120.951 120.200 -0.104 0.000 2.106 464 E HA -0.040 4.341 4.350 0.052 0.000 0.192 464 E C 1.941 178.499 176.600 -0.071 0.000 0.984 464 E CA 0.718 57.082 56.400 -0.060 0.000 0.806 464 E CB -0.208 29.462 29.700 -0.049 0.000 0.750 464 E HN 0.419 nan 8.360 nan 0.000 0.458 465 L N 0.064 121.194 121.223 -0.156 0.000 2.056 465 L HA -0.181 4.191 4.340 0.052 0.000 0.207 465 L C 2.267 179.104 176.870 -0.055 0.000 1.078 465 L CA 0.900 55.655 54.840 -0.141 0.000 0.749 465 L CB -0.390 41.541 42.059 -0.214 0.000 0.901 465 L HN 0.158 nan 8.230 nan 0.000 0.433 466 Y N -0.012 120.266 120.300 -0.037 0.000 2.181 466 Y HA -0.208 4.374 4.550 0.053 0.000 0.288 466 Y C 2.645 178.534 175.900 -0.018 0.000 1.146 466 Y CA 0.623 58.699 58.100 -0.041 0.000 1.164 466 Y CB -1.273 37.158 38.460 -0.050 0.000 0.982 466 Y HN 0.125 nan 8.280 nan 0.000 0.515 467 A N 0.045 122.946 122.820 0.135 0.000 1.902 467 A HA -0.205 4.147 4.320 0.052 0.000 0.217 467 A C 2.192 179.823 177.584 0.079 0.000 1.181 467 A CA 1.887 53.976 52.037 0.086 0.000 0.623 467 A CB -0.507 18.525 19.000 0.053 0.000 0.818 467 A HN 0.245 nan 8.150 nan 0.000 0.443 468 K N 0.087 120.522 120.400 0.059 0.000 2.097 468 K HA 0.064 4.415 4.320 0.052 0.000 0.206 468 K C 2.127 178.781 176.600 0.091 0.000 1.049 468 K CA 1.311 57.633 56.287 0.058 0.000 0.933 468 K CB -0.571 31.944 32.500 0.025 0.000 0.717 468 K HN 0.432 nan 8.250 nan 0.000 0.442 469 A N 1.070 123.944 122.820 0.089 0.000 1.902 469 A HA -0.171 4.180 4.320 0.052 0.000 0.217 469 A C 1.940 179.701 177.584 0.294 0.000 1.181 469 A CA 1.508 53.623 52.037 0.131 0.000 0.623 469 A CB -0.341 18.644 19.000 -0.026 0.000 0.818 469 A HN 0.195 nan 8.150 nan 0.000 0.443 470 E N -0.058 120.264 120.200 0.203 0.000 2.110 470 E HA -0.210 4.171 4.350 0.052 0.000 0.193 470 E C 2.188 178.874 176.600 0.143 0.000 0.988 470 E CA 1.323 57.822 56.400 0.164 0.000 0.804 470 E CB -0.354 29.409 29.700 0.104 0.000 0.745 470 E HN 0.770 nan 8.360 nan 0.000 0.458 471 Q N 0.236 120.115 119.800 0.132 0.000 2.124 471 Q HA -0.221 4.151 4.340 0.052 0.000 0.202 471 Q C 2.208 178.289 176.000 0.135 0.000 0.977 471 Q CA 1.468 57.343 55.803 0.121 0.000 0.850 471 Q CB -0.094 28.701 28.738 0.095 0.000 0.901 471 Q HN 0.102 nan 8.270 nan 0.000 0.429 472 Q N 0.661 120.565 119.800 0.173 0.000 2.050 472 Q HA -0.172 4.200 4.340 0.052 0.000 0.202 472 Q C 1.805 177.909 176.000 0.172 0.000 0.980 472 Q CA 1.188 57.115 55.803 0.206 0.000 0.840 472 Q CB -0.277 28.645 28.738 0.307 0.000 0.898 472 Q HN 0.263 nan 8.270 nan 0.000 0.424 473 L N 0.745 122.043 121.223 0.124 0.000 2.012 473 L HA -0.167 4.205 4.340 0.052 0.000 0.210 473 L C 1.899 178.719 176.870 -0.083 0.000 1.073 473 L CA 2.403 57.166 54.840 -0.128 0.000 0.748 473 L CB -0.981 40.955 42.059 -0.206 0.000 0.891 473 L HN 0.395 nan 8.230 nan 0.000 0.431 474 D N -0.906 119.512 120.400 0.031 0.000 2.117 474 D HA -0.244 4.428 4.640 0.052 0.000 0.197 474 D C 2.274 178.624 176.300 0.082 0.000 0.987 474 D CA 1.297 55.352 54.000 0.093 0.000 0.829 474 D CB -0.017 40.907 40.800 0.206 0.000 0.961 474 D HN 0.221 nan 8.370 nan 0.000 0.460 475 K N -0.131 120.326 120.400 0.094 0.000 2.063 475 K HA -0.156 4.195 4.320 0.052 0.000 0.208 475 K C 0.909 177.547 176.600 0.063 0.000 1.048 475 K CA 1.671 58.011 56.287 0.088 0.000 0.928 475 K CB 0.019 32.579 32.500 0.100 0.000 0.713 475 K HN 0.119 nan 8.250 nan 0.000 0.442 476 D N 0.237 120.677 120.400 0.066 0.000 2.349 476 D HA 0.015 4.686 4.640 0.052 0.000 0.224 476 D C -0.209 176.098 176.300 0.012 0.000 1.029 476 D CA 0.364 54.408 54.000 0.074 0.000 0.879 476 D CB 0.311 41.229 40.800 0.197 0.000 0.906 476 D HN 0.041 nan 8.370 nan 0.000 0.528 477 S N -0.006 115.671 115.700 -0.038 0.000 3.550 477 S HA -0.258 4.243 4.470 0.052 0.000 0.372 477 S C 1.441 175.974 174.600 -0.111 0.000 0.966 477 S CA 0.285 58.437 58.200 -0.081 0.000 1.229 477 S CB -1.117 62.034 63.200 -0.081 0.000 0.917 477 S HN 0.520 nan 8.310 nan 0.000 0.496 478 A N 0.352 123.035 122.820 -0.228 0.000 1.933 478 A HA 0.236 4.588 4.320 0.052 0.000 0.218 478 A C 0.996 178.431 177.584 -0.248 0.000 1.175 478 A CA 1.510 53.336 52.037 -0.352 0.000 0.628 478 A CB -0.409 18.036 19.000 -0.924 0.000 0.814 478 A HN 1.077 nan 8.150 nan 0.000 0.444 479 I N -5.557 114.882 120.570 -0.219 0.000 3.239 479 I HA 0.666 4.868 4.170 0.052 0.000 0.314 479 I C -1.101 175.029 176.117 0.023 0.000 1.126 479 I CA -1.280 59.970 61.300 -0.084 0.000 0.973 479 I CB 2.351 40.221 38.000 -0.217 0.000 1.252 479 I HN -0.250 nan 8.210 nan 0.000 0.463 480 V N 2.739 122.758 119.914 0.175 0.000 2.266 480 V HA 0.392 4.543 4.120 0.052 0.000 0.271 480 V C -2.376 173.879 176.094 0.269 0.000 1.032 480 V CA -1.512 60.928 62.300 0.234 0.000 0.806 480 V CB 0.514 32.570 31.823 0.389 0.000 1.052 480 V HN 0.597 nan 8.190 nan 0.000 0.449 481 P HA 0.173 nan 4.420 nan 0.000 0.268 481 P C 0.490 177.886 177.300 0.160 0.000 1.204 481 P CA 0.368 63.559 63.100 0.151 0.000 0.768 481 P CB 1.599 33.349 31.700 0.084 0.000 0.842 482 V N 2.611 122.564 119.914 0.066 0.000 2.870 482 V HA 0.202 4.354 4.120 0.052 0.000 0.232 482 V C -0.001 176.091 176.094 -0.003 0.000 1.161 482 V CA 1.090 63.417 62.300 0.045 0.000 1.204 482 V CB -0.604 31.200 31.823 -0.032 0.000 1.003 482 V HN 0.593 nan 8.190 nan 0.000 0.499 483 Y N -2.396 117.797 120.300 -0.179 0.000 2.656 483 Y HA 0.731 5.311 4.550 0.051 0.000 0.334 483 Y C -1.695 174.020 175.900 -0.309 0.000 1.179 483 Y CA -2.473 55.450 58.100 -0.296 0.000 1.050 483 Y CB 0.561 38.891 38.460 -0.217 0.000 1.308 483 Y HN 0.080 nan 8.280 nan 0.000 0.456 484 Y N 1.597 122.109 120.300 0.353 0.000 2.327 484 Y HA 0.430 5.011 4.550 0.053 0.000 0.336 484 Y C -0.329 175.866 175.900 0.491 0.000 1.035 484 Y CA -0.970 57.336 58.100 0.342 0.000 1.165 484 Y CB 0.192 38.842 38.460 0.318 0.000 1.181 484 Y HN 0.549 nan 8.280 nan 0.000 0.494 485 Y N 1.690 122.289 120.300 0.499 0.000 2.385 485 Y HA 0.345 4.927 4.550 0.053 0.000 0.346 485 Y C 0.533 176.662 175.900 0.381 0.000 1.270 485 Y CA -0.625 57.754 58.100 0.465 0.000 1.472 485 Y CB 0.405 39.083 38.460 0.364 0.000 1.354 485 Y HN 0.384 nan 8.280 nan 0.000 0.611 486 V N -0.366 119.839 119.914 0.484 0.000 2.769 486 V HA 0.487 4.638 4.120 0.052 0.000 0.312 486 V C -0.604 175.651 176.094 0.268 0.000 1.061 486 V CA -1.338 61.142 62.300 0.300 0.000 0.931 486 V CB 1.938 33.825 31.823 0.106 0.000 1.010 486 V HN 0.737 nan 8.190 nan 0.000 0.433 487 N N 2.842 121.571 118.700 0.049 0.000 2.555 487 N HA 0.528 5.300 4.740 0.052 0.000 0.244 487 N C -0.289 175.136 175.510 -0.142 0.000 1.114 487 N CA 0.266 53.138 53.050 -0.296 0.000 0.963 487 N CB 0.587 38.676 38.487 -0.664 0.000 1.276 487 N HN 1.180 nan 8.380 nan 0.000 0.510 488 A N 3.980 126.739 122.820 -0.101 0.000 2.287 488 A HA 0.803 5.154 4.320 0.052 0.000 0.317 488 A C -0.189 177.340 177.584 -0.091 0.000 1.220 488 A CA -0.712 51.290 52.037 -0.058 0.000 0.835 488 A CB 0.632 19.591 19.000 -0.069 0.000 1.180 488 A HN 0.813 nan 8.150 nan 0.000 0.500 489 R N 1.432 121.880 120.500 -0.085 0.000 2.716 489 R HA 0.715 5.086 4.340 0.052 0.000 0.271 489 R C -1.863 174.315 176.300 -0.203 0.000 1.028 489 R CA -0.945 55.056 56.100 -0.165 0.000 0.883 489 R CB 0.897 31.051 30.300 -0.243 0.000 1.250 489 R HN 0.407 nan 8.270 nan 0.000 0.465 490 L N 1.415 122.427 121.223 -0.352 0.000 2.307 490 L HA 0.694 5.065 4.340 0.052 0.000 0.282 490 L C -0.703 175.924 176.870 -0.406 0.000 1.051 490 L CA -1.297 53.229 54.840 -0.522 0.000 0.804 490 L CB 1.871 43.252 42.059 -1.130 0.000 1.197 490 L HN 0.346 nan 8.230 nan 0.000 0.431 491 V N 2.976 122.767 119.914 -0.204 0.000 2.525 491 V HA 0.310 4.461 4.120 0.052 0.000 0.299 491 V C -0.009 176.006 176.094 -0.133 0.000 1.034 491 V CA -1.136 61.082 62.300 -0.136 0.000 0.863 491 V CB 1.769 33.472 31.823 -0.201 0.000 0.999 491 V HN 0.599 nan 8.190 nan 0.000 0.423 492 K N 4.972 125.201 120.400 -0.286 0.000 2.469 492 K HA 0.141 4.492 4.320 0.052 0.000 0.274 492 K C -1.534 174.597 176.600 -0.782 0.000 0.983 492 K CA -1.409 54.382 56.287 -0.827 0.000 0.974 492 K CB 0.907 32.373 32.500 -1.723 0.000 0.913 492 K HN 0.292 nan 8.250 nan 0.000 0.493 493 P HA -0.158 nan 4.420 nan 0.000 0.216 493 P C 0.850 178.015 177.300 -0.225 0.000 1.150 493 P CA 1.466 64.361 63.100 -0.343 0.000 0.843 493 P CB -0.128 31.468 31.700 -0.173 0.000 0.787 494 W N -1.419 119.775 121.300 -0.177 0.000 3.077 494 W HA 0.254 4.946 4.660 0.053 0.000 0.245 494 W C -0.326 176.101 176.519 -0.153 0.000 1.316 494 W CA -0.174 57.066 57.345 -0.175 0.000 1.537 494 W CB -1.417 27.815 29.460 -0.380 0.000 1.131 494 W HN -0.366 nan 8.180 nan 0.000 0.695 495 V N 3.013 122.801 119.914 -0.209 0.000 2.389 495 V HA 0.595 4.746 4.120 0.052 0.000 0.264 495 V C 0.895 176.837 176.094 -0.254 0.000 1.049 495 V CA -0.221 61.972 62.300 -0.178 0.000 0.932 495 V CB 0.089 31.782 31.823 -0.216 0.000 1.011 495 V HN 0.198 nan 8.190 nan 0.000 0.475 496 G N 2.598 111.087 108.800 -0.518 0.000 2.434 496 G HA2 0.578 4.569 3.960 0.052 0.000 0.330 496 G HA3 0.578 4.569 3.960 0.052 0.000 0.330 496 G C 0.783 175.221 174.900 -0.769 0.000 1.155 496 G CA 0.063 44.648 45.100 -0.858 0.000 0.917 496 G HN 1.417 nan 8.290 nan 0.000 0.493 497 G N -1.184 107.421 108.800 -0.325 0.000 2.213 497 G HA2 -0.259 3.732 3.960 0.052 0.000 0.236 497 G HA3 -0.259 3.732 3.960 0.052 0.000 0.236 497 G C 0.201 175.135 174.900 0.058 0.000 0.991 497 G CA 0.600 45.688 45.100 -0.021 0.000 0.629 497 G HN 1.228 nan 8.290 nan 0.000 0.517 498 Y N 3.100 123.342 120.300 -0.096 0.000 2.535 498 Y HA 0.482 5.082 4.550 0.084 0.000 0.349 498 Y C 1.757 177.624 175.900 -0.055 0.000 0.992 498 Y CA 0.555 58.613 58.100 -0.070 0.000 1.248 498 Y CB 0.940 39.340 38.460 -0.100 0.000 1.124 498 Y HN 0.264 nan 8.280 nan 0.000 0.520 499 T N 0.747 115.067 114.554 -0.390 0.000 2.937 499 T HA 0.148 4.529 4.350 0.052 0.000 0.260 499 T C 1.630 176.011 174.700 -0.531 0.000 1.051 499 T CA 0.791 62.690 62.100 -0.336 0.000 1.141 499 T CB -0.522 68.242 68.868 -0.174 0.000 0.879 499 T HN 1.265 nan 8.240 nan 0.000 0.459 500 G N 1.279 109.571 108.800 -0.847 0.000 2.143 500 G HA2 -0.299 3.692 3.960 0.052 0.000 0.249 500 G HA3 -0.299 3.692 3.960 0.052 0.000 0.249 500 G C 0.703 175.421 174.900 -0.303 0.000 0.981 500 G CA 0.706 45.404 45.100 -0.670 0.000 0.665 500 G HN 0.678 nan 8.290 nan 0.000 0.528 501 K N 0.528 120.786 120.400 -0.238 0.000 2.296 501 K HA 0.082 4.433 4.320 0.052 0.000 0.200 501 K C 0.839 177.377 176.600 -0.103 0.000 1.048 501 K CA 0.806 57.013 56.287 -0.135 0.000 0.966 501 K CB 0.084 32.519 32.500 -0.109 0.000 0.754 501 K HN 0.350 nan 8.250 nan 0.000 0.466 502 D N 0.528 120.864 120.400 -0.107 0.000 2.325 502 D HA 0.055 4.726 4.640 0.052 0.000 0.251 502 D C -1.813 174.486 176.300 -0.002 0.000 1.196 502 D CA -2.389 51.579 54.000 -0.052 0.000 0.866 502 D CB 1.383 42.167 40.800 -0.028 0.000 1.101 502 D HN 0.011 nan 8.370 nan 0.000 0.476 503 P HA -0.049 nan 4.420 nan 0.000 0.230 503 P C 1.067 178.482 177.300 0.192 0.000 1.158 503 P CA 0.610 63.786 63.100 0.127 0.000 0.769 503 P CB 0.340 32.120 31.700 0.134 0.000 0.807 504 L N -1.315 119.986 121.223 0.129 0.000 2.616 504 L HA 0.185 4.556 4.340 0.052 0.000 0.229 504 L C 0.457 177.417 176.870 0.149 0.000 1.110 504 L CA 0.094 55.013 54.840 0.131 0.000 0.884 504 L CB -0.927 41.173 42.059 0.068 0.000 1.115 504 L HN -0.016 nan 8.230 nan 0.000 0.481 505 D N 1.693 122.149 120.400 0.093 0.000 2.689 505 D HA -0.205 4.467 4.640 0.052 0.000 0.237 505 D C 0.010 176.326 176.300 0.027 0.000 1.148 505 D CA 0.312 54.332 54.000 0.033 0.000 0.656 505 D CB -0.801 39.964 40.800 -0.058 0.000 1.050 505 D HN 0.141 nan 8.370 nan 0.000 0.426 506 N N 1.154 119.873 118.700 0.031 0.000 3.188 506 N HA 0.191 4.962 4.740 0.052 0.000 0.279 506 N C 0.192 175.677 175.510 -0.042 0.000 1.213 506 N CA -0.095 52.938 53.050 -0.028 0.000 1.138 506 N CB 0.054 38.566 38.487 0.042 0.000 1.417 506 N HN 0.487 nan 8.380 nan 0.000 0.526 507 I N 1.412 121.945 120.570 -0.062 0.000 2.634 507 I HA 0.041 4.242 4.170 0.052 0.000 0.284 507 I C -0.299 175.722 176.117 -0.160 0.000 1.124 507 I CA -0.031 61.278 61.300 0.015 0.000 1.417 507 I CB 0.260 38.292 38.000 0.053 0.000 1.396 507 I HN 0.163 nan 8.210 nan 0.000 0.571 508 Y N 4.003 124.349 120.300 0.077 0.000 2.331 508 Y HA 0.236 4.813 4.550 0.045 0.000 0.334 508 Y C 0.771 176.723 175.900 0.087 0.000 0.960 508 Y CA -0.739 57.407 58.100 0.077 0.000 1.130 508 Y CB 1.579 40.087 38.460 0.080 0.000 1.164 508 Y HN 0.259 nan 8.280 nan 0.000 0.458 509 V N 3.068 123.091 119.914 0.181 0.000 2.720 509 V HA -0.290 3.861 4.120 0.052 0.000 0.256 509 V C 2.108 178.358 176.094 0.259 0.000 1.082 509 V CA 2.134 64.504 62.300 0.116 0.000 1.101 509 V CB -0.501 31.246 31.823 -0.125 0.000 0.693 509 V HN 0.805 nan 8.190 nan 0.000 0.479 510 K N 0.409 121.028 120.400 0.365 0.000 2.360 510 K HA -0.172 4.179 4.320 0.052 0.000 0.201 510 K C 1.289 178.001 176.600 0.187 0.000 1.046 510 K CA 1.724 58.164 56.287 0.256 0.000 0.945 510 K CB -0.297 32.275 32.500 0.120 0.000 0.750 510 K HN 0.416 nan 8.250 nan 0.000 0.464 511 N N 0.619 119.439 118.700 0.201 0.000 2.353 511 N HA 0.148 4.920 4.740 0.052 0.000 0.185 511 N C 0.237 175.871 175.510 0.207 0.000 1.098 511 N CA 0.255 53.416 53.050 0.186 0.000 0.872 511 N CB 0.196 38.792 38.487 0.182 0.000 0.970 511 N HN 0.186 nan 8.380 nan 0.000 0.467 512 L N 0.182 121.512 121.223 0.178 0.000 2.400 512 L HA 0.468 4.839 4.340 0.052 0.000 0.264 512 L C -0.610 176.381 176.870 0.202 0.000 1.061 512 L CA -1.163 53.738 54.840 0.101 0.000 0.799 512 L CB 0.778 42.848 42.059 0.018 0.000 1.240 512 L HN 0.086 nan 8.230 nan 0.000 0.461 513 Y N -1.461 118.889 120.300 0.085 0.000 2.592 513 Y HA 0.608 5.179 4.550 0.034 0.000 0.334 513 Y C -1.315 174.647 175.900 0.104 0.000 1.136 513 Y CA -1.446 56.706 58.100 0.085 0.000 1.042 513 Y CB 0.853 39.359 38.460 0.076 0.000 1.325 513 Y HN 0.112 nan 8.280 nan 0.000 0.457 514 I N 4.114 124.846 120.570 0.271 0.000 2.321 514 I HA 0.364 4.565 4.170 0.052 0.000 0.291 514 I C -0.004 176.294 176.117 0.301 0.000 0.998 514 I CA -1.077 60.368 61.300 0.242 0.000 1.227 514 I CB 0.966 39.085 38.000 0.199 0.000 1.368 514 I HN 0.644 nan 8.210 nan 0.000 0.466 515 I N 5.492 126.253 120.570 0.319 0.000 2.519 515 I HA 0.135 4.337 4.170 0.052 0.000 0.287 515 I C 1.043 177.324 176.117 0.273 0.000 1.047 515 I CA -0.539 60.941 61.300 0.300 0.000 1.381 515 I CB 0.584 38.758 38.000 0.290 0.000 1.417 515 I HN 0.491 nan 8.210 nan 0.000 0.540 516 K N 6.894 127.398 120.400 0.174 0.000 2.484 516 K HA 0.020 4.371 4.320 0.052 0.000 0.280 516 K C -0.608 176.073 176.600 0.135 0.000 1.013 516 K CA 0.366 56.706 56.287 0.090 0.000 1.029 516 K CB 0.259 32.779 32.500 0.033 0.000 0.902 516 K HN 0.775 nan 8.250 nan 0.000 0.481 517 H N 0.000 119.009 119.070 -0.102 0.000 2.539 517 H HA 0.000 4.588 4.556 0.053 0.000 0.296 517 H CA 0.000 55.975 56.048 -0.121 0.000 1.023 517 H CB 0.000 29.662 29.762 -0.167 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496