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 1zo9_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPLGGI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.643 174.700 -0.095 0.000 1.109 1 T CA 0.000 62.064 62.100 -0.059 0.000 1.349 1 T CB 0.000 68.837 68.868 -0.053 0.000 0.612 2 I N 2.848 123.371 120.570 -0.079 0.000 2.529 2 I HA 0.358 5.160 4.170 1.053 0.000 0.284 2 I C 0.279 176.338 176.117 -0.096 0.000 1.082 2 I CA -0.061 61.179 61.300 -0.099 0.000 1.406 2 I CB 0.959 38.935 38.000 -0.041 0.000 1.405 2 I HN 0.035 nan 8.210 nan 0.000 0.548 3 K N 4.258 124.560 120.400 -0.164 0.000 2.156 3 K HA 0.488 5.440 4.320 1.053 0.000 0.254 3 K C -0.191 176.477 176.600 0.113 0.000 0.950 3 K CA -0.482 55.768 56.287 -0.062 0.000 0.849 3 K CB 1.532 33.939 32.500 -0.156 0.000 1.100 3 K HN 0.675 nan 8.250 nan 0.000 0.434 4 E N 3.510 123.785 120.200 0.125 0.000 2.259 4 E HA 0.106 5.088 4.350 1.053 0.000 0.281 4 E C -0.419 176.300 176.600 0.199 0.000 1.037 4 E CA -0.317 56.168 56.400 0.142 0.000 0.854 4 E CB 0.789 30.541 29.700 0.087 0.000 1.051 4 E HN 0.568 nan 8.360 nan 0.000 0.409 5 M N 3.470 123.190 119.600 0.200 0.000 2.219 5 M HA 0.284 5.395 4.480 1.053 0.000 0.353 5 M C -2.161 174.208 176.300 0.116 0.000 1.304 5 M CA -1.400 53.986 55.300 0.143 0.000 1.115 5 M CB 0.990 33.621 32.600 0.051 0.000 1.664 5 M HN 0.349 nan 8.290 nan 0.000 0.459 6 P HA 0.106 nan 4.420 nan 0.000 0.271 6 P C -1.808 175.580 177.300 0.148 0.000 1.233 6 P CA -0.246 62.922 63.100 0.112 0.000 0.789 6 P CB 0.491 32.257 31.700 0.110 0.000 0.951 7 Q N 1.198 121.057 119.800 0.098 0.000 2.320 7 Q HA 0.378 5.350 4.340 1.053 0.000 0.272 7 Q C -2.774 173.232 176.000 0.011 0.000 1.023 7 Q CA -1.812 54.056 55.803 0.109 0.000 0.855 7 Q CB 1.959 30.746 28.738 0.082 0.000 1.367 7 Q HN 0.227 nan 8.270 nan 0.000 0.406 8 P HA 0.083 nan 4.420 nan 0.000 0.277 8 P C -1.128 176.139 177.300 -0.055 0.000 1.276 8 P CA -0.317 62.731 63.100 -0.086 0.000 0.788 8 P CB 0.498 32.126 31.700 -0.121 0.000 1.114 9 K N -0.434 119.934 120.400 -0.054 0.000 2.414 9 K HA 0.229 5.181 4.320 1.053 0.000 0.272 9 K C 0.184 176.756 176.600 -0.048 0.000 0.993 9 K CA -0.222 56.014 56.287 -0.084 0.000 0.964 9 K CB -0.433 31.981 32.500 -0.143 0.000 0.925 9 K HN 0.538 nan 8.250 nan 0.000 0.487 10 T N -1.060 113.425 114.554 -0.116 0.000 2.952 10 T HA 0.516 5.498 4.350 1.053 0.000 0.286 10 T C -0.393 174.213 174.700 -0.156 0.000 1.024 10 T CA -0.887 61.207 62.100 -0.011 0.000 1.029 10 T CB 0.519 69.377 68.868 -0.017 0.000 1.094 10 T HN 0.477 nan 8.240 nan 0.000 0.515 11 F N 0.971 120.888 119.950 -0.056 0.000 2.597 11 F HA 0.581 5.740 4.527 1.053 0.000 0.336 11 F C 1.459 177.243 175.800 -0.027 0.000 1.432 11 F CA -0.260 57.719 58.000 -0.035 0.000 1.120 11 F CB 0.264 39.247 39.000 -0.029 0.000 1.253 11 F HN 1.261 nan 8.300 nan 0.000 0.546 12 G N 1.803 110.652 108.800 0.082 0.000 2.611 12 G HA2 -0.414 4.178 3.960 1.053 0.000 0.301 12 G HA3 -0.414 4.178 3.960 1.053 0.000 0.301 12 G C 1.386 176.320 174.900 0.057 0.000 1.233 12 G CA 0.700 45.831 45.100 0.053 0.000 0.993 12 G HN 0.588 nan 8.290 nan 0.000 0.553 13 E N 0.644 120.874 120.200 0.050 0.000 2.333 13 E HA 0.062 5.043 4.350 1.053 0.000 0.198 13 E C 2.398 179.023 176.600 0.042 0.000 1.007 13 E CA 1.341 57.765 56.400 0.039 0.000 0.845 13 E CB -0.187 29.533 29.700 0.033 0.000 0.766 13 E HN 0.556 nan 8.360 nan 0.000 0.507 14 L N 0.289 121.547 121.223 0.060 0.000 2.554 14 L HA 0.036 5.008 4.340 1.053 0.000 0.226 14 L C 0.797 177.682 176.870 0.026 0.000 1.137 14 L CA -0.021 54.841 54.840 0.038 0.000 0.863 14 L CB -0.395 41.678 42.059 0.023 0.000 0.985 14 L HN 0.061 nan 8.230 nan 0.000 0.451 15 K N 0.137 120.568 120.400 0.052 0.000 1.699 15 K HA -0.353 4.599 4.320 1.053 0.000 0.127 15 K C 0.685 177.293 176.600 0.014 0.000 1.157 15 K CA 2.253 58.549 56.287 0.016 0.000 0.341 15 K CB -1.180 31.299 32.500 -0.034 0.000 0.645 15 K HN 0.262 nan 8.250 nan 0.000 0.848 16 N N 1.206 119.786 118.700 -0.201 0.000 2.353 16 N HA 0.050 5.422 4.740 1.053 0.000 0.185 16 N C 1.476 176.766 175.510 -0.367 0.000 1.098 16 N CA 0.240 53.045 53.050 -0.408 0.000 0.872 16 N CB 0.060 37.825 38.487 -1.203 0.000 0.970 16 N HN 0.251 nan 8.380 nan 0.000 0.467 17 L N 2.087 123.201 121.223 -0.182 0.000 2.021 17 L HA -0.115 4.856 4.340 1.053 0.000 0.215 17 L C -1.040 175.760 176.870 -0.118 0.000 1.074 17 L CA 2.108 56.940 54.840 -0.013 0.000 0.760 17 L CB -0.987 41.072 42.059 -0.000 0.000 0.889 17 L HN 0.063 nan 8.230 nan 0.000 0.433 18 P HA -0.137 nan 4.420 nan 0.000 0.226 18 P C 1.837 178.869 177.300 -0.447 0.000 1.146 18 P CA 1.087 63.809 63.100 -0.631 0.000 0.773 18 P CB -0.082 30.783 31.700 -1.393 0.000 0.772 19 L N -1.685 119.403 121.223 -0.225 0.000 2.362 19 L HA -0.093 4.878 4.340 1.053 0.000 0.219 19 L C 1.811 178.728 176.870 0.078 0.000 1.134 19 L CA 0.950 55.816 54.840 0.042 0.000 0.807 19 L CB -0.631 41.569 42.059 0.236 0.000 0.927 19 L HN 0.037 nan 8.230 nan 0.000 0.447 20 L N -0.520 120.758 121.223 0.090 0.000 2.592 20 L HA 0.052 5.024 4.340 1.053 0.000 0.227 20 L C 0.802 177.673 176.870 0.002 0.000 1.127 20 L CA -0.126 54.745 54.840 0.052 0.000 0.884 20 L CB -0.382 41.725 42.059 0.080 0.000 1.065 20 L HN 0.173 nan 8.230 nan 0.000 0.457 21 N N 1.393 120.072 118.700 -0.035 0.000 3.124 21 N HA 0.053 5.425 4.740 1.053 0.000 0.284 21 N C -0.532 174.965 175.510 -0.021 0.000 1.209 21 N CA 0.328 53.354 53.050 -0.040 0.000 1.149 21 N CB 0.077 38.520 38.487 -0.074 0.000 1.434 21 N HN 0.055 nan 8.380 nan 0.000 0.529 22 T N -0.448 114.100 114.554 -0.011 0.000 2.840 22 T HA 0.164 5.146 4.350 1.053 0.000 0.317 22 T C -0.071 174.624 174.700 -0.008 0.000 1.401 22 T CA -0.673 61.423 62.100 -0.006 0.000 1.028 22 T CB 0.706 69.574 68.868 -0.000 0.000 1.317 22 T HN 0.281 nan 8.240 nan 0.000 0.495 23 D N 1.587 121.981 120.400 -0.010 0.000 2.349 23 D HA 0.108 5.380 4.640 1.053 0.000 0.224 23 D C 0.302 176.594 176.300 -0.014 0.000 1.029 23 D CA 0.334 54.327 54.000 -0.012 0.000 0.879 23 D CB 0.102 40.893 40.800 -0.016 0.000 0.906 23 D HN 0.503 nan 8.370 nan 0.000 0.528 24 K N 1.018 121.411 120.400 -0.011 0.000 2.954 24 K HA 0.194 5.146 4.320 1.053 0.000 0.171 24 K C -2.073 174.526 176.600 -0.002 0.000 1.079 24 K CA -1.428 54.853 56.287 -0.010 0.000 0.908 24 K CB 2.200 34.689 32.500 -0.019 0.000 1.142 24 K HN -0.074 nan 8.250 nan 0.000 0.613 25 P HA -0.155 nan 4.420 nan 0.000 0.216 25 P C 1.386 178.675 177.300 -0.020 0.000 1.153 25 P CA 0.952 64.044 63.100 -0.013 0.000 0.848 25 P CB 0.316 32.006 31.700 -0.016 0.000 0.787 26 V N 0.592 120.510 119.914 0.007 0.000 2.343 26 V HA -0.230 4.522 4.120 1.053 0.000 0.247 26 V C 2.880 179.004 176.094 0.050 0.000 1.051 26 V CA 1.900 64.215 62.300 0.026 0.000 1.036 26 V CB -1.428 30.434 31.823 0.066 0.000 0.654 26 V HN 0.115 nan 8.190 nan 0.000 0.451 27 Q N -0.330 119.512 119.800 0.069 0.000 2.170 27 Q HA -0.138 4.834 4.340 1.053 0.000 0.203 27 Q C 2.390 178.418 176.000 0.046 0.000 0.976 27 Q CA 1.629 57.490 55.803 0.096 0.000 0.858 27 Q CB -0.384 28.399 28.738 0.074 0.000 0.907 27 Q HN 0.687 nan 8.270 nan 0.000 0.433 28 A N 0.666 123.494 122.820 0.013 0.000 1.902 28 A HA -0.149 4.803 4.320 1.053 0.000 0.217 28 A C 2.012 179.575 177.584 -0.035 0.000 1.181 28 A CA 1.052 53.086 52.037 -0.005 0.000 0.623 28 A CB -0.569 18.430 19.000 -0.001 0.000 0.818 28 A HN 0.294 nan 8.150 nan 0.000 0.443 29 L N -1.235 119.953 121.223 -0.059 0.000 2.141 29 L HA -0.161 4.810 4.340 1.053 0.000 0.209 29 L C 2.807 179.661 176.870 -0.028 0.000 1.094 29 L CA 1.202 55.983 54.840 -0.099 0.000 0.763 29 L CB -0.396 41.533 42.059 -0.217 0.000 0.908 29 L HN 0.411 nan 8.230 nan 0.000 0.437 30 M N -0.674 118.929 119.600 0.004 0.000 2.117 30 M HA -0.235 4.877 4.480 1.053 0.000 0.262 30 M C 2.259 178.558 176.300 -0.001 0.000 1.065 30 M CA 1.804 57.117 55.300 0.022 0.000 1.114 30 M CB -0.273 32.357 32.600 0.049 0.000 1.361 30 M HN 0.079 nan 8.290 nan 0.000 0.408 31 K N 0.393 120.786 120.400 -0.012 0.000 2.097 31 K HA -0.087 4.865 4.320 1.053 0.000 0.206 31 K C 1.773 178.320 176.600 -0.087 0.000 1.049 31 K CA 1.207 57.477 56.287 -0.029 0.000 0.933 31 K CB -0.222 32.267 32.500 -0.017 0.000 0.717 31 K HN 0.321 nan 8.250 nan 0.000 0.442 32 I N 0.890 121.365 120.570 -0.158 0.000 2.226 32 I HA -0.270 4.532 4.170 1.053 0.000 0.245 32 I C 2.458 178.356 176.117 -0.365 0.000 1.100 32 I CA 1.043 62.140 61.300 -0.338 0.000 1.374 32 I CB -0.323 37.333 38.000 -0.573 0.000 1.057 32 I HN 0.143 nan 8.210 nan 0.000 0.413 33 A N 0.338 123.055 122.820 -0.171 0.000 1.933 33 A HA -0.237 4.715 4.320 1.053 0.000 0.218 33 A C 1.941 179.529 177.584 0.007 0.000 1.175 33 A CA 1.958 54.026 52.037 0.051 0.000 0.628 33 A CB -0.552 18.572 19.000 0.208 0.000 0.814 33 A HN 0.339 nan 8.150 nan 0.000 0.444 34 D N -0.212 120.177 120.400 -0.018 0.000 2.178 34 D HA -0.122 5.149 4.640 1.053 0.000 0.201 34 D C 1.911 178.198 176.300 -0.022 0.000 0.980 34 D CA 1.483 55.478 54.000 -0.009 0.000 0.842 34 D CB -0.226 40.568 40.800 -0.009 0.000 0.948 34 D HN 0.705 nan 8.370 nan 0.000 0.472 35 E N -0.189 119.976 120.200 -0.058 0.000 2.086 35 E HA 0.040 5.021 4.350 1.053 0.000 0.190 35 E C 2.119 178.687 176.600 -0.053 0.000 0.975 35 E CA 0.389 56.753 56.400 -0.060 0.000 0.813 35 E CB 0.163 29.809 29.700 -0.090 0.000 0.768 35 E HN 0.238 nan 8.360 nan 0.000 0.457 36 L N -0.380 120.795 121.223 -0.079 0.000 2.463 36 L HA 0.253 5.225 4.340 1.053 0.000 0.219 36 L C 1.127 178.030 176.870 0.055 0.000 1.088 36 L CA 0.290 55.112 54.840 -0.030 0.000 0.849 36 L CB 0.041 42.042 42.059 -0.098 0.000 1.012 36 L HN 0.228 nan 8.230 nan 0.000 0.468 37 G N 1.210 110.053 108.800 0.073 0.000 2.447 37 G HA2 -0.225 4.367 3.960 1.053 0.000 0.220 37 G HA3 -0.225 4.367 3.960 1.053 0.000 0.220 37 G C 0.465 175.441 174.900 0.127 0.000 1.261 37 G CA 0.022 45.178 45.100 0.093 0.000 1.000 37 G HN 0.346 nan 8.290 nan 0.000 0.515 38 E N -0.574 119.680 120.200 0.091 0.000 2.265 38 E HA 0.061 5.043 4.350 1.053 0.000 0.196 38 E C 1.177 177.787 176.600 0.016 0.000 0.996 38 E CA 1.431 57.866 56.400 0.058 0.000 0.832 38 E CB 0.593 30.324 29.700 0.050 0.000 0.756 38 E HN 0.959 nan 8.360 nan 0.000 0.491 39 I N 0.026 120.613 120.570 0.028 0.000 2.722 39 I HA 0.406 5.208 4.170 1.053 0.000 0.292 39 I C -1.816 174.338 176.117 0.062 0.000 1.267 39 I CA -1.291 59.954 61.300 -0.091 0.000 1.036 39 I CB 1.569 39.363 38.000 -0.343 0.000 1.281 39 I HN 0.068 nan 8.210 nan 0.000 0.423 40 F N 5.039 124.975 119.950 -0.024 0.000 2.619 40 F HA 0.580 5.738 4.527 1.052 0.000 0.308 40 F C -1.293 174.567 175.800 0.101 0.000 1.097 40 F CA -0.984 57.034 58.000 0.030 0.000 0.953 40 F CB 1.115 40.152 39.000 0.061 0.000 1.287 40 F HN 0.365 nan 8.300 nan 0.000 0.446 41 K N 2.167 122.721 120.400 0.257 0.000 2.174 41 K HA 0.545 5.497 4.320 1.053 0.000 0.275 41 K C -2.114 174.729 176.600 0.406 0.000 1.015 41 K CA -0.446 55.964 56.287 0.206 0.000 0.933 41 K CB 1.019 33.596 32.500 0.128 0.000 1.025 41 K HN 0.769 nan 8.250 nan 0.000 0.463 42 F N 3.256 123.331 119.950 0.209 0.000 2.579 42 F HA 0.295 5.454 4.527 1.054 0.000 0.325 42 F C -1.065 174.831 175.800 0.159 0.000 1.162 42 F CA -0.462 57.697 58.000 0.265 0.000 0.946 42 F CB 1.499 40.763 39.000 0.439 0.000 1.211 42 F HN 0.577 nan 8.300 nan 0.000 0.447 43 E N 4.136 124.299 120.200 -0.063 0.000 2.202 43 E HA 0.823 5.805 4.350 1.053 0.000 0.272 43 E C -1.087 175.485 176.600 -0.047 0.000 0.951 43 E CA -1.177 55.224 56.400 0.002 0.000 0.813 43 E CB 2.102 31.795 29.700 -0.011 0.000 1.151 43 E HN 0.638 nan 8.360 nan 0.000 0.398 44 A N 2.641 125.496 122.820 0.058 0.000 2.527 44 A HA 0.628 5.579 4.320 1.053 0.000 0.293 44 A C -2.683 174.929 177.584 0.047 0.000 1.117 44 A CA -1.820 50.253 52.037 0.060 0.000 0.723 44 A CB 1.088 20.170 19.000 0.137 0.000 1.313 44 A HN 0.351 nan 8.150 nan 0.000 0.411 45 P HA 0.256 nan 4.420 nan 0.000 0.260 45 P C 0.941 178.265 177.300 0.039 0.000 1.185 45 P CA 2.353 65.474 63.100 0.035 0.000 0.763 45 P CB 0.408 32.129 31.700 0.035 0.000 0.776 46 G N 2.582 111.402 108.800 0.033 0.000 2.155 46 G HA2 -0.259 4.333 3.960 1.053 0.000 0.257 46 G HA3 -0.259 4.333 3.960 1.053 0.000 0.257 46 G C 0.070 174.990 174.900 0.033 0.000 0.983 46 G CA 0.335 45.454 45.100 0.030 0.000 0.676 46 G HN 0.821 nan 8.290 nan 0.000 0.528 47 R N -2.352 118.175 120.500 0.044 0.000 2.712 47 R HA 0.807 5.779 4.340 1.053 0.000 0.272 47 R C -1.912 174.429 176.300 0.070 0.000 1.032 47 R CA -0.539 55.590 56.100 0.049 0.000 0.874 47 R CB 1.776 32.105 30.300 0.049 0.000 1.256 47 R HN 0.975 nan 8.270 nan 0.000 0.468 48 V N 0.234 120.187 119.914 0.065 0.000 3.012 48 V HA 0.743 5.495 4.120 1.053 0.000 0.307 48 V C -1.555 174.571 176.094 0.054 0.000 1.166 48 V CA -0.101 62.250 62.300 0.084 0.000 0.974 48 V CB 2.493 34.354 31.823 0.063 0.000 1.040 48 V HN 1.026 nan 8.190 nan 0.000 0.428 49 T N 4.859 119.452 114.554 0.064 0.000 2.841 49 T HA 0.713 5.694 4.350 1.053 0.000 0.296 49 T C -1.388 173.246 174.700 -0.111 0.000 1.166 49 T CA -0.666 61.388 62.100 -0.075 0.000 1.007 49 T CB 1.725 70.472 68.868 -0.202 0.000 1.253 49 T HN 0.815 nan 8.240 nan 0.000 0.511 50 R N 1.515 121.848 120.500 -0.279 0.000 2.476 50 R HA 0.472 5.444 4.340 1.053 0.000 0.305 50 R C -1.511 174.457 176.300 -0.553 0.000 0.965 50 R CA -0.605 55.312 56.100 -0.306 0.000 0.867 50 R CB 1.256 31.415 30.300 -0.235 0.000 1.176 50 R HN 0.499 nan 8.270 nan 0.000 0.447 51 Y N 3.413 123.297 120.300 -0.693 0.000 2.350 51 Y HA 0.286 5.467 4.550 1.052 0.000 0.340 51 Y C 0.192 175.734 175.900 -0.597 0.000 1.006 51 Y CA -0.388 57.243 58.100 -0.781 0.000 1.166 51 Y CB 0.823 38.486 38.460 -1.328 0.000 1.168 51 Y HN 0.261 nan 8.280 nan 0.000 0.502 52 L N 2.597 123.628 121.223 -0.321 0.000 2.309 52 L HA 0.437 5.409 4.340 1.053 0.000 0.282 52 L C 0.470 177.246 176.870 -0.157 0.000 1.036 52 L CA -0.273 54.423 54.840 -0.239 0.000 0.806 52 L CB 1.658 43.546 42.059 -0.284 0.000 1.220 52 L HN 0.635 nan 8.230 nan 0.000 0.429 53 S N -0.588 115.065 115.700 -0.079 0.000 2.728 53 S HA 0.068 5.170 4.470 1.053 0.000 0.257 53 S C 0.291 174.890 174.600 -0.003 0.000 1.060 53 S CA -0.373 57.807 58.200 -0.032 0.000 1.126 53 S CB 0.768 63.987 63.200 0.031 0.000 1.099 53 S HN 0.760 nan 8.310 nan 0.000 0.617 54 S N 1.044 116.742 115.700 -0.004 0.000 2.565 54 S HA 0.428 5.530 4.470 1.053 0.000 0.290 54 S C 0.699 175.317 174.600 0.029 0.000 1.150 54 S CA -0.560 57.658 58.200 0.030 0.000 1.058 54 S CB 1.597 64.819 63.200 0.036 0.000 1.032 54 S HN 0.082 nan 8.310 nan 0.000 0.510 55 Q N 1.872 121.711 119.800 0.065 0.000 2.170 55 Q HA -0.193 4.779 4.340 1.053 0.000 0.203 55 Q C 2.153 178.182 176.000 0.048 0.000 0.976 55 Q CA 1.851 57.698 55.803 0.074 0.000 0.858 55 Q CB -0.258 28.531 28.738 0.085 0.000 0.907 55 Q HN 0.954 nan 8.270 nan 0.000 0.433 56 R N -0.388 120.135 120.500 0.038 0.000 2.096 56 R HA -0.097 4.875 4.340 1.053 0.000 0.235 56 R C 2.183 178.500 176.300 0.028 0.000 1.127 56 R CA 1.580 57.702 56.100 0.036 0.000 0.968 56 R CB -0.482 29.840 30.300 0.037 0.000 0.861 56 R HN 0.264 nan 8.270 nan 0.000 0.440 57 L N 0.138 121.365 121.223 0.007 0.000 2.249 57 L HA 0.110 5.082 4.340 1.053 0.000 0.207 57 L C 2.435 179.249 176.870 -0.094 0.000 1.090 57 L CA 0.433 55.258 54.840 -0.026 0.000 0.802 57 L CB -0.156 41.880 42.059 -0.039 0.000 0.947 57 L HN 0.143 nan 8.230 nan 0.000 0.453 58 I N 0.805 121.319 120.570 -0.094 0.000 2.394 58 I HA -0.279 4.522 4.170 1.053 0.000 0.251 58 I C 2.598 178.636 176.117 -0.132 0.000 1.136 58 I CA 1.214 62.426 61.300 -0.146 0.000 1.425 58 I CB -0.184 37.751 38.000 -0.109 0.000 1.079 58 I HN 0.329 nan 8.210 nan 0.000 0.425 59 K N 1.020 121.403 120.400 -0.028 0.000 2.147 59 K HA -0.181 4.771 4.320 1.053 0.000 0.205 59 K C 1.635 178.217 176.600 -0.030 0.000 1.049 59 K CA 1.439 57.745 56.287 0.032 0.000 0.936 59 K CB -0.310 32.297 32.500 0.179 0.000 0.722 59 K HN 0.350 nan 8.250 nan 0.000 0.446 60 E N 0.858 121.044 120.200 -0.024 0.000 2.072 60 E HA -0.095 4.886 4.350 1.053 0.000 0.190 60 E C 2.175 178.749 176.600 -0.043 0.000 0.982 60 E CA 0.884 57.299 56.400 0.025 0.000 0.803 60 E CB -0.114 29.622 29.700 0.061 0.000 0.755 60 E HN 0.513 nan 8.360 nan 0.000 0.453 61 A N 0.573 123.201 122.820 -0.319 0.000 2.019 61 A HA -0.176 4.776 4.320 1.053 0.000 0.219 61 A C 2.147 179.552 177.584 -0.298 0.000 1.164 61 A CA 0.954 52.581 52.037 -0.682 0.000 0.644 61 A CB -0.540 18.085 19.000 -0.625 0.000 0.805 61 A HN 0.343 nan 8.150 nan 0.000 0.449 62 C N 0.555 119.707 119.300 -0.246 0.000 2.573 62 C HA 0.105 5.197 4.460 1.053 0.000 0.273 62 C C 0.758 175.679 174.990 -0.115 0.000 1.346 62 C CA -0.469 58.389 59.018 -0.268 0.000 1.702 62 C CB -1.556 25.730 27.740 -0.756 0.000 1.751 62 C HN 0.540 nan 8.230 nan 0.000 0.583 63 D N 1.362 121.785 120.400 0.038 0.000 2.352 63 D HA 0.035 5.307 4.640 1.053 0.000 0.245 63 D C 1.017 177.373 176.300 0.093 0.000 1.224 63 D CA 0.202 54.261 54.000 0.099 0.000 0.879 63 D CB 0.394 41.276 40.800 0.137 0.000 1.057 63 D HN 0.456 nan 8.370 nan 0.000 0.491 64 E N 1.355 121.578 120.200 0.038 0.000 2.333 64 E HA -0.153 4.829 4.350 1.053 0.000 0.198 64 E C 1.664 178.243 176.600 -0.035 0.000 1.007 64 E CA 0.758 57.154 56.400 -0.007 0.000 0.845 64 E CB 0.158 29.846 29.700 -0.020 0.000 0.766 64 E HN 0.527 nan 8.360 nan 0.000 0.507 65 S N 0.348 116.033 115.700 -0.025 0.000 2.461 65 S HA -0.010 5.092 4.470 1.053 0.000 0.228 65 S C 1.785 176.310 174.600 -0.126 0.000 1.005 65 S CA 0.245 58.412 58.200 -0.055 0.000 0.942 65 S CB 0.136 63.317 63.200 -0.031 0.000 0.776 65 S HN 0.169 nan 8.310 nan 0.000 0.514 66 R N -0.894 119.504 120.500 -0.171 0.000 2.250 66 R HA 0.419 5.391 4.340 1.053 0.000 0.194 66 R C -0.758 175.040 176.300 -0.837 0.000 0.927 66 R CA 0.269 56.087 56.100 -0.470 0.000 1.052 66 R CB 0.322 30.326 30.300 -0.493 0.000 1.055 66 R HN 0.376 nan 8.270 nan 0.000 0.537 67 F N 0.009 119.863 119.950 -0.160 0.000 2.578 67 F HA 0.341 5.500 4.527 1.054 0.000 0.311 67 F C -0.436 175.159 175.800 -0.341 0.000 1.094 67 F CA -1.400 56.444 58.000 -0.261 0.000 0.923 67 F CB 1.950 40.834 39.000 -0.194 0.000 1.230 67 F HN -0.243 nan 8.300 nan 0.000 0.450 68 D N 1.037 121.177 120.400 -0.432 0.000 2.423 68 D HA 0.262 5.534 4.640 1.053 0.000 0.235 68 D C -1.033 175.063 176.300 -0.340 0.000 1.011 68 D CA -0.839 52.899 54.000 -0.436 0.000 0.963 68 D CB 1.839 42.328 40.800 -0.518 0.000 1.349 68 D HN 0.490 nan 8.370 nan 0.000 0.508 69 K N 1.584 121.876 120.400 -0.180 0.000 2.484 69 K HA 0.086 5.038 4.320 1.053 0.000 0.280 69 K C -0.498 176.179 176.600 0.129 0.000 1.013 69 K CA -0.066 56.163 56.287 -0.096 0.000 1.029 69 K CB 0.261 32.615 32.500 -0.243 0.000 0.902 69 K HN 0.379 nan 8.250 nan 0.000 0.481 70 N N 3.472 122.249 118.700 0.129 0.000 2.384 70 N HA 0.289 5.661 4.740 1.053 0.000 0.301 70 N C -1.406 173.990 175.510 -0.190 0.000 1.133 70 N CA -0.726 52.462 53.050 0.229 0.000 0.853 70 N CB 0.952 39.635 38.487 0.325 0.000 1.241 70 N HN 0.499 nan 8.380 nan 0.000 0.502 71 L N 2.401 123.322 121.223 -0.505 0.000 2.261 71 L HA 0.325 5.296 4.340 1.053 0.000 0.289 71 L C 0.556 177.285 176.870 -0.236 0.000 1.059 71 L CA -0.677 53.851 54.840 -0.520 0.000 0.816 71 L CB 0.598 42.153 42.059 -0.840 0.000 1.191 71 L HN 0.685 nan 8.230 nan 0.000 0.431 72 S N 1.529 117.117 115.700 -0.186 0.000 2.587 72 S HA -0.038 5.064 4.470 1.053 0.000 0.260 72 S C 0.809 175.270 174.600 -0.233 0.000 1.353 72 S CA -0.440 57.663 58.200 -0.162 0.000 0.995 72 S CB 1.104 64.224 63.200 -0.134 0.000 0.912 72 S HN 0.623 nan 8.310 nan 0.000 0.568 73 Q N 1.054 120.696 119.800 -0.263 0.000 2.170 73 Q HA -0.027 4.945 4.340 1.053 0.000 0.203 73 Q C 2.202 177.817 176.000 -0.642 0.000 0.976 73 Q CA 2.046 57.546 55.803 -0.506 0.000 0.858 73 Q CB -1.146 27.345 28.738 -0.411 0.000 0.907 73 Q HN 0.894 nan 8.270 nan 0.000 0.433 74 A N 0.089 122.742 122.820 -0.279 0.000 1.883 74 A HA -0.167 4.785 4.320 1.053 0.000 0.217 74 A C 2.065 179.571 177.584 -0.130 0.000 1.186 74 A CA 1.580 53.555 52.037 -0.103 0.000 0.624 74 A CB -0.816 18.170 19.000 -0.024 0.000 0.822 74 A HN 0.452 nan 8.150 nan 0.000 0.444 75 L N -1.054 120.065 121.223 -0.172 0.000 2.217 75 L HA -0.142 4.830 4.340 1.053 0.000 0.211 75 L C 2.487 179.216 176.870 -0.233 0.000 1.107 75 L CA 1.291 56.024 54.840 -0.177 0.000 0.783 75 L CB -0.427 41.538 42.059 -0.158 0.000 0.919 75 L HN 0.397 nan 8.230 nan 0.000 0.442 76 K N -0.320 119.898 120.400 -0.303 0.000 2.097 76 K HA -0.130 4.822 4.320 1.053 0.000 0.205 76 K C 2.011 178.527 176.600 -0.141 0.000 1.050 76 K CA 1.251 57.380 56.287 -0.263 0.000 0.938 76 K CB -0.097 32.208 32.500 -0.325 0.000 0.718 76 K HN 0.109 nan 8.250 nan 0.000 0.442 77 F N 0.478 120.376 119.950 -0.086 0.000 2.163 77 F HA -0.114 5.045 4.527 1.052 0.000 0.297 77 F C 2.263 178.013 175.800 -0.083 0.000 1.094 77 F CA 0.409 58.374 58.000 -0.058 0.000 1.290 77 F CB -1.014 37.945 39.000 -0.068 0.000 1.017 77 F HN -0.263 nan 8.300 nan 0.000 0.483 78 V N 0.351 120.237 119.914 -0.047 0.000 2.490 78 V HA -0.272 4.480 4.120 1.053 0.000 0.250 78 V C 2.533 178.161 176.094 -0.777 0.000 1.061 78 V CA 1.844 63.819 62.300 -0.541 0.000 1.064 78 V CB -0.718 30.860 31.823 -0.409 0.000 0.670 78 V HN 0.248 nan 8.190 nan 0.000 0.461 79 R N 0.141 120.417 120.500 -0.375 0.000 2.241 79 R HA -0.179 4.793 4.340 1.053 0.000 0.224 79 R C 1.767 177.932 176.300 -0.224 0.000 1.101 79 R CA 1.433 57.342 56.100 -0.319 0.000 0.995 79 R CB -0.309 29.863 30.300 -0.213 0.000 0.870 79 R HN 0.472 nan 8.270 nan 0.000 0.463 80 D N -0.163 120.190 120.400 -0.078 0.000 2.221 80 D HA -0.179 5.092 4.640 1.053 0.000 0.204 80 D C 1.214 177.603 176.300 0.149 0.000 0.982 80 D CA 1.389 55.467 54.000 0.129 0.000 0.857 80 D CB 0.014 41.057 40.800 0.404 0.000 0.934 80 D HN 0.533 nan 8.370 nan 0.000 0.475 81 F N -2.321 117.666 119.950 0.061 0.000 2.740 81 F HA 0.551 5.709 4.527 1.052 0.000 0.304 81 F C 1.701 177.561 175.800 0.100 0.000 1.098 81 F CA -0.251 57.776 58.000 0.046 0.000 1.258 81 F CB -0.089 38.857 39.000 -0.089 0.000 1.061 81 F HN -0.120 nan 8.300 nan 0.000 0.598 82 A N 0.948 123.600 122.820 -0.279 0.000 2.308 82 A HA 0.580 5.532 4.320 1.053 0.000 0.217 82 A C 1.890 179.211 177.584 -0.439 0.000 1.216 82 A CA 0.516 52.465 52.037 -0.146 0.000 0.864 82 A CB -1.265 17.594 19.000 -0.234 0.000 0.902 82 A HN 0.710 nan 8.150 nan 0.000 0.499 83 G N 1.470 109.786 108.800 -0.806 0.000 2.661 83 G HA2 -0.408 4.184 3.960 1.053 0.000 0.327 83 G HA3 -0.408 4.184 3.960 1.053 0.000 0.327 83 G C 0.262 174.788 174.900 -0.624 0.000 1.320 83 G CA 0.712 45.057 45.100 -1.258 0.000 0.997 83 G HN 0.916 nan 8.290 nan 0.000 0.543 84 D N 1.523 121.638 120.400 -0.473 0.000 2.706 84 D HA 0.451 5.722 4.640 1.053 0.000 0.236 84 D C 1.121 177.454 176.300 0.055 0.000 1.231 84 D CA 0.703 54.653 54.000 -0.084 0.000 0.828 84 D CB -0.503 40.331 40.800 0.057 0.000 1.015 84 D HN 0.777 nan 8.370 nan 0.000 0.484 85 G N -0.034 108.787 108.800 0.035 0.000 2.683 85 G HA2 0.163 4.755 3.960 1.053 0.000 0.260 85 G HA3 0.163 4.755 3.960 1.053 0.000 0.260 85 G C 1.048 176.055 174.900 0.179 0.000 1.238 85 G CA -0.676 44.533 45.100 0.182 0.000 0.934 85 G HN 0.271 nan 8.290 nan 0.000 0.534 86 L N -0.974 120.384 121.223 0.227 0.000 2.131 86 L HA -0.070 4.901 4.340 1.053 0.000 0.210 86 L C 2.475 179.459 176.870 0.190 0.000 1.092 86 L CA 0.931 55.925 54.840 0.256 0.000 0.759 86 L CB -0.269 41.928 42.059 0.230 0.000 0.903 86 L HN 0.514 nan 8.230 nan 0.000 0.435 87 F N 0.423 120.350 119.950 -0.038 0.000 2.293 87 F HA -0.117 5.040 4.527 1.051 0.000 0.297 87 F C 2.270 177.969 175.800 -0.167 0.000 1.089 87 F CA 1.493 59.427 58.000 -0.110 0.000 1.377 87 F CB 0.030 38.944 39.000 -0.144 0.000 1.051 87 F HN 0.049 nan 8.300 nan 0.000 0.511 88 T N -2.520 112.075 114.554 0.067 0.000 3.174 88 T HA 0.268 5.250 4.350 1.053 0.000 0.269 88 T C 0.368 174.922 174.700 -0.244 0.000 1.017 88 T CA 0.074 62.098 62.100 -0.126 0.000 0.899 88 T CB -0.725 68.038 68.868 -0.175 0.000 1.077 88 T HN 0.099 nan 8.240 nan 0.000 0.552 89 S N 0.069 115.680 115.700 -0.148 0.000 2.617 89 S HA 0.675 5.776 4.470 1.053 0.000 0.283 89 S C -0.640 173.796 174.600 -0.273 0.000 1.189 89 S CA -1.127 57.007 58.200 -0.111 0.000 1.036 89 S CB 0.700 63.984 63.200 0.140 0.000 1.014 89 S HN 0.493 nan 8.310 nan 0.000 0.522 90 W N 0.803 121.989 121.300 -0.190 0.000 2.251 90 W HA 0.342 5.634 4.660 1.054 0.000 0.329 90 W C 1.619 177.878 176.519 -0.432 0.000 1.234 90 W CA -0.495 56.614 57.345 -0.395 0.000 1.228 90 W CB 0.247 29.265 29.460 -0.736 0.000 1.135 90 W HN 0.725 nan 8.180 nan 0.000 0.576 91 T N 0.547 114.951 114.554 -0.250 0.000 2.803 91 T HA -0.282 4.700 4.350 1.053 0.000 0.269 91 T C 1.260 175.974 174.700 0.024 0.000 1.052 91 T CA 2.109 64.000 62.100 -0.348 0.000 1.136 91 T CB -0.399 68.236 68.868 -0.389 0.000 0.864 91 T HN 0.548 nan 8.240 nan 0.000 0.467 92 H N 0.430 119.615 119.070 0.191 0.000 2.551 92 H HA 0.388 5.576 4.556 1.053 0.000 0.266 92 H C 0.550 175.991 175.328 0.189 0.000 0.977 92 H CA -0.173 55.976 56.048 0.169 0.000 1.163 92 H CB -0.401 29.419 29.762 0.096 0.000 1.381 92 H HN 0.304 nan 8.280 nan 0.000 0.581 93 E N 1.645 121.928 120.200 0.138 0.000 2.338 93 E HA 0.012 4.994 4.350 1.053 0.000 0.272 93 E C 0.833 177.575 176.600 0.236 0.000 1.029 93 E CA -0.374 56.158 56.400 0.220 0.000 0.872 93 E CB 1.365 31.192 29.700 0.211 0.000 1.015 93 E HN 0.382 nan 8.360 nan 0.000 0.417 94 K N 3.167 123.682 120.400 0.191 0.000 2.074 94 K HA -0.245 4.707 4.320 1.053 0.000 0.209 94 K C 1.135 177.822 176.600 0.145 0.000 1.048 94 K CA 1.498 57.879 56.287 0.157 0.000 0.926 94 K CB 0.089 32.661 32.500 0.120 0.000 0.713 94 K HN 0.358 nan 8.250 nan 0.000 0.444 95 N N -0.150 118.643 118.700 0.155 0.000 2.520 95 N HA -0.148 5.224 4.740 1.053 0.000 0.185 95 N C 1.052 176.638 175.510 0.125 0.000 1.068 95 N CA 0.813 53.943 53.050 0.133 0.000 0.911 95 N CB -0.184 38.394 38.487 0.152 0.000 0.961 95 N HN 0.399 nan 8.380 nan 0.000 0.446 96 W N 2.159 123.510 121.300 0.084 0.000 2.418 96 W HA -0.083 5.208 4.660 1.052 0.000 0.319 96 W C 2.292 178.876 176.519 0.109 0.000 1.183 96 W CA 1.320 58.709 57.345 0.074 0.000 1.327 96 W CB -0.487 28.987 29.460 0.023 0.000 1.163 96 W HN -0.177 nan 8.180 nan 0.000 0.479 97 K N 1.219 121.432 120.400 -0.312 0.000 2.097 97 K HA -0.207 4.745 4.320 1.053 0.000 0.206 97 K C 2.115 178.543 176.600 -0.287 0.000 1.049 97 K CA 2.056 58.017 56.287 -0.543 0.000 0.933 97 K CB -0.615 31.851 32.500 -0.056 0.000 0.717 97 K HN 0.195 nan 8.250 nan 0.000 0.442 98 K N -0.510 119.814 120.400 -0.126 0.000 2.002 98 K HA -0.090 4.862 4.320 1.053 0.000 0.209 98 K C 1.907 178.459 176.600 -0.079 0.000 1.048 98 K CA 1.427 57.678 56.287 -0.059 0.000 0.930 98 K CB -0.306 32.196 32.500 0.004 0.000 0.714 98 K HN 0.164 nan 8.250 nan 0.000 0.438 99 A N 0.297 123.065 122.820 -0.087 0.000 1.969 99 A HA -0.191 4.760 4.320 1.053 0.000 0.218 99 A C 1.927 179.451 177.584 -0.100 0.000 1.169 99 A CA 1.816 53.828 52.037 -0.042 0.000 0.635 99 A CB -0.877 18.149 19.000 0.043 0.000 0.810 99 A HN 0.655 nan 8.150 nan 0.000 0.445 100 H N 0.678 119.518 119.070 -0.383 0.000 2.319 100 H HA -0.124 5.063 4.556 1.052 0.000 0.299 100 H C 1.895 177.100 175.328 -0.204 0.000 1.092 100 H CA 2.242 58.055 56.048 -0.391 0.000 1.302 100 H CB -0.116 29.113 29.762 -0.887 0.000 1.373 100 H HN 0.400 nan 8.280 nan 0.000 0.497 101 N N 0.201 118.758 118.700 -0.237 0.000 2.188 101 N HA -0.103 5.269 4.740 1.053 0.000 0.184 101 N C 2.067 177.491 175.510 -0.143 0.000 1.018 101 N CA 1.441 54.383 53.050 -0.179 0.000 0.858 101 N CB -0.163 38.290 38.487 -0.055 0.000 0.989 101 N HN 0.475 nan 8.380 nan 0.000 0.426 102 I N 0.343 120.854 120.570 -0.098 0.000 2.439 102 I HA -0.139 4.663 4.170 1.053 0.000 0.251 102 I C 1.513 177.590 176.117 -0.067 0.000 1.139 102 I CA 0.836 62.110 61.300 -0.043 0.000 1.438 102 I CB 0.024 38.019 38.000 -0.007 0.000 1.085 102 I HN 0.043 nan 8.210 nan 0.000 0.427 103 L N -0.727 120.436 121.223 -0.100 0.000 2.554 103 L HA 0.016 4.988 4.340 1.053 0.000 0.225 103 L C 2.196 179.031 176.870 -0.059 0.000 1.104 103 L CA -0.105 54.677 54.840 -0.097 0.000 0.866 103 L CB -0.123 41.938 42.059 0.003 0.000 1.047 103 L HN 0.186 nan 8.230 nan 0.000 0.468 104 L N 1.844 122.980 121.223 -0.144 0.000 2.043 104 L HA -0.113 4.859 4.340 1.053 0.000 0.212 104 L C -0.488 176.359 176.870 -0.038 0.000 1.075 104 L CA 2.244 57.029 54.840 -0.090 0.000 0.752 104 L CB -1.276 40.612 42.059 -0.284 0.000 0.891 104 L HN 0.089 nan 8.230 nan 0.000 0.432 105 P HA -0.087 nan 4.420 nan 0.000 0.221 105 P C 1.532 178.624 177.300 -0.347 0.000 1.145 105 P CA 1.308 64.285 63.100 -0.205 0.000 0.795 105 P CB -0.031 31.551 31.700 -0.198 0.000 0.775 106 S N -1.927 113.471 115.700 -0.504 0.000 2.555 106 S HA 0.048 5.150 4.470 1.053 0.000 0.230 106 S C 0.575 174.736 174.600 -0.733 0.000 0.978 106 S CA 0.718 58.511 58.200 -0.679 0.000 0.934 106 S CB -0.680 62.036 63.200 -0.807 0.000 0.766 106 S HN 0.174 nan 8.310 nan 0.000 0.533 107 F N 1.401 121.347 119.950 -0.008 0.000 2.764 107 F HA 0.289 5.447 4.527 1.052 0.000 0.310 107 F C 1.085 176.914 175.800 0.048 0.000 1.124 107 F CA -0.749 57.317 58.000 0.111 0.000 1.252 107 F CB -0.070 39.002 39.000 0.120 0.000 1.010 107 F HN 0.008 nan 8.300 nan 0.000 0.518 108 S N -0.551 115.169 115.700 0.034 0.000 2.624 108 S HA 0.111 5.213 4.470 1.053 0.000 0.263 108 S C 1.337 175.930 174.600 -0.012 0.000 1.287 108 S CA -0.613 57.592 58.200 0.008 0.000 0.990 108 S CB 0.993 64.162 63.200 -0.053 0.000 0.950 108 S HN 0.197 nan 8.310 nan 0.000 0.561 109 Q N 0.444 120.239 119.800 -0.007 0.000 2.124 109 Q HA -0.184 4.787 4.340 1.053 0.000 0.202 109 Q C 2.211 178.125 176.000 -0.144 0.000 0.977 109 Q CA 1.787 57.577 55.803 -0.022 0.000 0.850 109 Q CB -0.630 28.111 28.738 0.005 0.000 0.901 109 Q HN 0.937 nan 8.270 nan 0.000 0.429 110 Q N -0.105 119.605 119.800 -0.150 0.000 2.084 110 Q HA -0.133 4.839 4.340 1.053 0.000 0.202 110 Q C 1.912 177.740 176.000 -0.287 0.000 0.978 110 Q CA 1.428 57.109 55.803 -0.204 0.000 0.844 110 Q CB -0.009 28.639 28.738 -0.151 0.000 0.898 110 Q HN 0.351 nan 8.270 nan 0.000 0.426 111 A N 0.589 123.225 122.820 -0.307 0.000 1.902 111 A HA -0.182 4.770 4.320 1.053 0.000 0.217 111 A C 2.032 179.182 177.584 -0.723 0.000 1.181 111 A CA 1.461 53.166 52.037 -0.552 0.000 0.623 111 A CB -0.443 18.247 19.000 -0.515 0.000 0.818 111 A HN 0.386 nan 8.150 nan 0.000 0.443 112 M N -0.119 119.290 119.600 -0.319 0.000 2.117 112 M HA -0.133 4.979 4.480 1.053 0.000 0.262 112 M C 1.915 178.096 176.300 -0.198 0.000 1.065 112 M CA 1.627 56.874 55.300 -0.088 0.000 1.114 112 M CB -1.196 31.455 32.600 0.085 0.000 1.361 112 M HN 0.409 nan 8.290 nan 0.000 0.408 113 K N -0.448 119.667 120.400 -0.475 0.000 2.147 113 K HA -0.084 4.868 4.320 1.053 0.000 0.205 113 K C 2.038 178.470 176.600 -0.280 0.000 1.049 113 K CA 1.294 57.187 56.287 -0.657 0.000 0.936 113 K CB -0.468 31.597 32.500 -0.724 0.000 0.722 113 K HN 0.479 nan 8.250 nan 0.000 0.446 114 G N -0.224 108.394 108.800 -0.304 0.000 2.484 114 G HA2 -0.188 4.404 3.960 1.053 0.000 0.218 114 G HA3 -0.188 4.404 3.960 1.053 0.000 0.218 114 G C 0.916 175.774 174.900 -0.070 0.000 1.130 114 G CA 0.422 45.392 45.100 -0.218 0.000 0.784 114 G HN 0.205 nan 8.290 nan 0.000 0.543 115 Y N -0.580 119.730 120.300 0.017 0.000 2.519 115 Y HA 0.123 5.304 4.550 1.052 0.000 0.287 115 Y C 2.323 178.269 175.900 0.076 0.000 1.128 115 Y CA -0.184 57.948 58.100 0.053 0.000 1.282 115 Y CB -0.867 37.632 38.460 0.065 0.000 1.027 115 Y HN 0.392 nan 8.280 nan 0.000 0.551 116 H N 0.415 119.596 119.070 0.184 0.000 2.289 116 H HA -0.246 4.940 4.556 1.050 0.000 0.294 116 H C 2.287 177.713 175.328 0.164 0.000 1.095 116 H CA 2.187 58.368 56.048 0.222 0.000 1.256 116 H CB -0.114 29.816 29.762 0.279 0.000 1.359 116 H HN 0.241 nan 8.280 nan 0.000 0.487 117 A N 0.174 123.093 122.820 0.166 0.000 1.940 117 A HA -0.203 4.748 4.320 1.053 0.000 0.219 117 A C 2.505 180.110 177.584 0.035 0.000 1.176 117 A CA 1.943 54.034 52.037 0.090 0.000 0.631 117 A CB -0.655 18.409 19.000 0.105 0.000 0.814 117 A HN 0.560 nan 8.150 nan 0.000 0.446 118 M N -1.381 118.261 119.600 0.070 0.000 2.319 118 M HA -0.028 5.083 4.480 1.053 0.000 0.265 118 M C 2.254 178.577 176.300 0.039 0.000 1.068 118 M CA 1.095 56.437 55.300 0.069 0.000 1.118 118 M CB -0.277 32.391 32.600 0.113 0.000 1.395 118 M HN 0.431 nan 8.290 nan 0.000 0.435 119 M N -0.780 118.818 119.600 -0.004 0.000 2.175 119 M HA -0.157 4.955 4.480 1.053 0.000 0.264 119 M C 2.082 178.332 176.300 -0.083 0.000 1.063 119 M CA 1.166 56.438 55.300 -0.045 0.000 1.119 119 M CB -0.346 32.196 32.600 -0.097 0.000 1.377 119 M HN 0.105 nan 8.290 nan 0.000 0.415 120 V N 0.611 120.437 119.914 -0.146 0.000 2.407 120 V HA -0.282 4.470 4.120 1.053 0.000 0.248 120 V C 2.166 178.229 176.094 -0.053 0.000 1.055 120 V CA 1.945 64.177 62.300 -0.115 0.000 1.049 120 V CB -0.766 30.991 31.823 -0.110 0.000 0.662 120 V HN 0.518 nan 8.190 nan 0.000 0.455 121 D N 0.457 120.846 120.400 -0.020 0.000 2.106 121 D HA -0.197 5.074 4.640 1.053 0.000 0.191 121 D C 2.029 178.329 176.300 -0.000 0.000 0.997 121 D CA 1.686 55.687 54.000 0.002 0.000 0.834 121 D CB 0.015 40.834 40.800 0.033 0.000 0.956 121 D HN 0.317 nan 8.370 nan 0.000 0.448 122 I N 1.299 121.887 120.570 0.030 0.000 2.353 122 I HA -0.126 4.676 4.170 1.053 0.000 0.248 122 I C 2.702 178.799 176.117 -0.034 0.000 1.119 122 I CA 0.712 62.051 61.300 0.065 0.000 1.417 122 I CB -1.666 36.422 38.000 0.146 0.000 1.078 122 I HN -0.028 nan 8.210 nan 0.000 0.421 123 A N 0.760 123.545 122.820 -0.059 0.000 1.933 123 A HA -0.123 4.829 4.320 1.053 0.000 0.218 123 A C 2.575 180.044 177.584 -0.192 0.000 1.175 123 A CA 1.594 53.563 52.037 -0.113 0.000 0.628 123 A CB -0.908 18.046 19.000 -0.077 0.000 0.814 123 A HN 0.233 nan 8.150 nan 0.000 0.444 124 V N 0.065 119.884 119.914 -0.158 0.000 2.343 124 V HA -0.311 4.441 4.120 1.053 0.000 0.247 124 V C 2.637 178.566 176.094 -0.275 0.000 1.051 124 V CA 2.210 64.400 62.300 -0.183 0.000 1.036 124 V CB -0.849 30.904 31.823 -0.116 0.000 0.654 124 V HN 0.641 nan 8.190 nan 0.000 0.451 125 Q N -0.792 118.822 119.800 -0.310 0.000 2.135 125 Q HA -0.254 4.718 4.340 1.053 0.000 0.204 125 Q C 2.271 177.700 176.000 -0.951 0.000 0.981 125 Q CA 1.874 57.371 55.803 -0.509 0.000 0.856 125 Q CB -0.323 28.167 28.738 -0.413 0.000 0.902 125 Q HN 0.562 nan 8.270 nan 0.000 0.425 126 L N 0.058 120.660 121.223 -1.035 0.000 2.027 126 L HA -0.143 4.828 4.340 1.053 0.000 0.206 126 L C 2.140 178.493 176.870 -0.862 0.000 1.074 126 L CA 1.400 55.542 54.840 -1.163 0.000 0.745 126 L CB -0.444 41.164 42.059 -0.752 0.000 0.898 126 L HN -0.047 nan 8.230 nan 0.000 0.433 127 V N -0.202 119.410 119.914 -0.503 0.000 2.343 127 V HA -0.322 4.430 4.120 1.053 0.000 0.247 127 V C 2.585 178.626 176.094 -0.088 0.000 1.051 127 V CA 2.105 64.296 62.300 -0.180 0.000 1.036 127 V CB -0.755 30.964 31.823 -0.174 0.000 0.654 127 V HN 0.574 nan 8.190 nan 0.000 0.451 128 Q N -0.172 119.499 119.800 -0.214 0.000 2.124 128 Q HA -0.258 4.713 4.340 1.053 0.000 0.202 128 Q C 2.376 178.314 176.000 -0.103 0.000 0.977 128 Q CA 1.760 57.481 55.803 -0.137 0.000 0.850 128 Q CB -0.261 28.376 28.738 -0.168 0.000 0.901 128 Q HN 0.611 nan 8.270 nan 0.000 0.429 129 K N 0.149 120.412 120.400 -0.228 0.000 2.032 129 K HA -0.192 4.760 4.320 1.053 0.000 0.209 129 K C 1.647 178.327 176.600 0.133 0.000 1.048 129 K CA 1.492 57.719 56.287 -0.100 0.000 0.927 129 K CB -0.037 32.364 32.500 -0.166 0.000 0.712 129 K HN 0.218 nan 8.250 nan 0.000 0.441 130 W N 1.822 123.043 121.300 -0.132 0.000 2.388 130 W HA -0.053 5.232 4.660 1.041 0.000 0.294 130 W C 1.959 178.469 176.519 -0.016 0.000 1.212 130 W CA 0.385 57.610 57.345 -0.200 0.000 1.271 130 W CB -0.647 28.462 29.460 -0.584 0.000 1.126 130 W HN 0.201 nan 8.180 nan 0.000 0.535 131 E N 0.138 120.570 120.200 0.387 0.000 2.204 131 E HA -0.144 4.838 4.350 1.053 0.000 0.195 131 E C 1.816 178.501 176.600 0.142 0.000 0.990 131 E CA 0.992 57.577 56.400 0.309 0.000 0.821 131 E CB -0.308 29.494 29.700 0.170 0.000 0.750 131 E HN 0.385 nan 8.360 nan 0.000 0.477 132 R N 0.165 120.721 120.500 0.093 0.000 2.310 132 R HA 0.187 5.159 4.340 1.053 0.000 0.202 132 R C 0.724 177.039 176.300 0.025 0.000 0.933 132 R CA -0.143 55.982 56.100 0.041 0.000 1.054 132 R CB 0.151 30.458 30.300 0.013 0.000 0.985 132 R HN 0.038 nan 8.270 nan 0.000 0.489 133 L N 1.713 122.952 121.223 0.027 0.000 2.439 133 L HA 0.066 5.038 4.340 1.053 0.000 0.269 133 L C 0.466 177.321 176.870 -0.025 0.000 1.179 133 L CA -0.177 54.651 54.840 -0.020 0.000 0.828 133 L CB 0.265 42.281 42.059 -0.073 0.000 1.106 133 L HN 0.146 nan 8.230 nan 0.000 0.467 134 N N 0.904 119.581 118.700 -0.037 0.000 2.445 134 N HA 0.153 5.525 4.740 1.053 0.000 0.264 134 N C 0.776 176.259 175.510 -0.044 0.000 1.227 134 N CA 0.091 53.122 53.050 -0.031 0.000 0.963 134 N CB 1.299 39.770 38.487 -0.026 0.000 1.188 134 N HN 0.715 nan 8.380 nan 0.000 0.491 135 A N 0.698 123.497 122.820 -0.035 0.000 1.986 135 A HA -0.205 4.747 4.320 1.053 0.000 0.220 135 A C 1.322 178.875 177.584 -0.052 0.000 1.171 135 A CA 1.866 53.878 52.037 -0.043 0.000 0.640 135 A CB -0.457 18.525 19.000 -0.029 0.000 0.811 135 A HN 0.819 nan 8.150 nan 0.000 0.451 136 D N -0.267 120.109 120.400 -0.040 0.000 2.349 136 D HA 0.004 5.276 4.640 1.053 0.000 0.224 136 D C 0.326 176.611 176.300 -0.026 0.000 1.029 136 D CA 0.190 54.172 54.000 -0.030 0.000 0.879 136 D CB -0.123 40.668 40.800 -0.014 0.000 0.906 136 D HN 0.631 nan 8.370 nan 0.000 0.528 137 E N 0.186 120.350 120.200 -0.061 0.000 2.254 137 E HA 0.333 5.315 4.350 1.053 0.000 0.258 137 E C 0.262 176.794 176.600 -0.114 0.000 1.033 137 E CA -0.792 55.556 56.400 -0.086 0.000 0.893 137 E CB 1.212 30.831 29.700 -0.134 0.000 1.204 137 E HN 0.333 nan 8.360 nan 0.000 0.425 138 H N -1.332 117.616 119.070 -0.203 0.000 2.943 138 H HA 0.538 5.725 4.556 1.051 0.000 0.323 138 H C -1.048 174.118 175.328 -0.270 0.000 1.296 138 H CA -1.021 54.855 56.048 -0.286 0.000 1.155 138 H CB 0.607 30.218 29.762 -0.251 0.000 1.882 138 H HN 0.326 nan 8.280 nan 0.000 0.553 139 I N 1.016 121.426 120.570 -0.266 0.000 2.377 139 I HA 0.153 4.955 4.170 1.053 0.000 0.293 139 I C -0.130 175.876 176.117 -0.184 0.000 0.987 139 I CA -0.477 60.600 61.300 -0.372 0.000 1.185 139 I CB 1.877 39.416 38.000 -0.768 0.000 1.341 139 I HN 0.430 nan 8.210 nan 0.000 0.455 140 E N 5.157 125.282 120.200 -0.124 0.000 2.014 140 E HA 0.155 5.137 4.350 1.053 0.000 0.275 140 E C 0.644 177.187 176.600 -0.096 0.000 0.997 140 E CA -0.300 56.051 56.400 -0.082 0.000 0.804 140 E CB 1.586 31.267 29.700 -0.032 0.000 1.090 140 E HN 0.454 nan 8.360 nan 0.000 0.401 141 V N 5.796 125.565 119.914 -0.241 0.000 2.220 141 V HA -0.191 4.561 4.120 1.053 0.000 0.246 141 V C -0.799 175.287 176.094 -0.013 0.000 1.049 141 V CA 1.780 63.972 62.300 -0.180 0.000 1.003 141 V CB -1.171 30.339 31.823 -0.522 0.000 0.634 141 V HN 0.626 nan 8.190 nan 0.000 0.444 142 P HA -0.155 nan 4.420 nan 0.000 0.218 142 P C 1.286 178.595 177.300 0.016 0.000 1.148 142 P CA 1.477 64.576 63.100 -0.002 0.000 0.822 142 P CB 0.074 31.747 31.700 -0.046 0.000 0.784 143 E N 0.172 120.376 120.200 0.007 0.000 2.051 143 E HA -0.160 4.822 4.350 1.053 0.000 0.192 143 E C 1.882 178.497 176.600 0.025 0.000 0.991 143 E CA 1.343 57.749 56.400 0.010 0.000 0.799 143 E CB -0.847 28.855 29.700 0.003 0.000 0.748 143 E HN 0.225 nan 8.360 nan 0.000 0.449 144 D N -0.732 119.727 120.400 0.098 0.000 2.224 144 D HA -0.065 5.207 4.640 1.053 0.000 0.205 144 D C 1.647 178.033 176.300 0.144 0.000 0.965 144 D CA 0.656 54.760 54.000 0.174 0.000 0.852 144 D CB 0.015 41.073 40.800 0.429 0.000 0.947 144 D HN 0.114 nan 8.370 nan 0.000 0.494 145 M N 0.135 119.818 119.600 0.137 0.000 2.229 145 M HA -0.061 5.051 4.480 1.053 0.000 0.264 145 M C 2.026 178.384 176.300 0.097 0.000 1.063 145 M CA 1.007 56.384 55.300 0.127 0.000 1.114 145 M CB -1.158 31.517 32.600 0.126 0.000 1.387 145 M HN -0.092 nan 8.290 nan 0.000 0.420 146 T N 0.182 114.775 114.554 0.065 0.000 2.821 146 T HA -0.061 4.921 4.350 1.053 0.000 0.267 146 T C 2.010 176.676 174.700 -0.056 0.000 1.046 146 T CA 0.968 63.112 62.100 0.073 0.000 1.139 146 T CB -0.054 68.855 68.868 0.069 0.000 0.871 146 T HN 0.364 nan 8.240 nan 0.000 0.454 147 R N 0.378 120.771 120.500 -0.178 0.000 2.081 147 R HA 0.000 4.972 4.340 1.053 0.000 0.235 147 R C 2.448 178.534 176.300 -0.357 0.000 1.131 147 R CA 1.135 56.960 56.100 -0.458 0.000 0.960 147 R CB -0.571 29.117 30.300 -1.020 0.000 0.856 147 R HN 0.305 nan 8.270 nan 0.000 0.436 148 L N 0.782 121.959 121.223 -0.076 0.000 2.027 148 L HA -0.172 4.800 4.340 1.053 0.000 0.206 148 L C 2.514 179.459 176.870 0.124 0.000 1.074 148 L CA 2.154 57.095 54.840 0.169 0.000 0.745 148 L CB -0.500 41.695 42.059 0.226 0.000 0.898 148 L HN 0.287 nan 8.230 nan 0.000 0.433 149 T N -2.286 112.343 114.554 0.126 0.000 2.857 149 T HA -0.194 4.788 4.350 1.053 0.000 0.266 149 T C 1.866 176.652 174.700 0.145 0.000 1.048 149 T CA 1.226 63.442 62.100 0.194 0.000 1.139 149 T CB -0.704 68.320 68.868 0.259 0.000 0.874 149 T HN 0.297 nan 8.240 nan 0.000 0.455 150 L N 1.833 123.006 121.223 -0.083 0.000 2.046 150 L HA 0.019 4.991 4.340 1.053 0.000 0.208 150 L C 1.840 178.587 176.870 -0.205 0.000 1.077 150 L CA 1.992 56.552 54.840 -0.466 0.000 0.747 150 L CB -0.850 40.654 42.059 -0.925 0.000 0.896 150 L HN 0.077 nan 8.230 nan 0.000 0.432 151 D N -1.182 119.183 120.400 -0.058 0.000 2.178 151 D HA -0.145 5.127 4.640 1.053 0.000 0.201 151 D C 2.075 178.501 176.300 0.209 0.000 0.980 151 D CA 1.600 55.687 54.000 0.145 0.000 0.842 151 D CB -0.135 40.755 40.800 0.150 0.000 0.948 151 D HN 0.376 nan 8.370 nan 0.000 0.472 152 T N 0.408 115.078 114.554 0.193 0.000 2.737 152 T HA -0.112 4.870 4.350 1.053 0.000 0.265 152 T C 1.902 176.791 174.700 0.315 0.000 1.038 152 T CA 0.437 62.678 62.100 0.234 0.000 1.144 152 T CB -0.192 68.810 68.868 0.223 0.000 0.866 152 T HN 0.067 nan 8.240 nan 0.000 0.434 153 I N 1.619 122.385 120.570 0.328 0.000 2.394 153 I HA 0.055 4.857 4.170 1.053 0.000 0.251 153 I C 2.381 178.733 176.117 0.393 0.000 1.136 153 I CA 0.906 62.396 61.300 0.317 0.000 1.425 153 I CB -0.842 37.320 38.000 0.270 0.000 1.079 153 I HN 0.238 nan 8.210 nan 0.000 0.425 154 G N 0.322 109.383 108.800 0.435 0.000 2.421 154 G HA2 -0.249 4.343 3.960 1.053 0.000 0.216 154 G HA3 -0.249 4.343 3.960 1.053 0.000 0.216 154 G C 1.594 176.742 174.900 0.413 0.000 1.171 154 G CA 1.049 46.505 45.100 0.593 0.000 0.775 154 G HN 0.416 nan 8.290 nan 0.000 0.543 155 L N 0.456 121.850 121.223 0.284 0.000 2.023 155 L HA 0.062 5.033 4.340 1.053 0.000 0.205 155 L C 2.846 179.801 176.870 0.142 0.000 1.073 155 L CA 1.577 56.527 54.840 0.183 0.000 0.745 155 L CB -0.779 41.368 42.059 0.148 0.000 0.900 155 L HN 0.255 nan 8.230 nan 0.000 0.435 156 C N -0.067 119.314 119.300 0.136 0.000 2.429 156 C HA -0.005 5.087 4.460 1.053 0.000 0.277 156 C C 2.649 177.567 174.990 -0.120 0.000 1.262 156 C CA 0.735 59.785 59.018 0.053 0.000 1.733 156 C CB -1.862 25.893 27.740 0.024 0.000 2.010 156 C HN 0.754 nan 8.230 nan 0.000 0.483 157 G N -1.474 107.206 108.800 -0.201 0.000 2.539 157 G HA2 0.092 4.684 3.960 1.053 0.000 0.215 157 G HA3 0.092 4.684 3.960 1.053 0.000 0.215 157 G C 0.930 175.237 174.900 -0.987 0.000 1.141 157 G CA 0.459 45.163 45.100 -0.660 0.000 0.806 157 G HN 0.535 nan 8.290 nan 0.000 0.533 158 F N -0.926 119.042 119.950 0.029 0.000 2.838 158 F HA 0.345 5.503 4.527 1.052 0.000 0.329 158 F C 0.856 176.691 175.800 0.058 0.000 1.116 158 F CA -0.933 57.083 58.000 0.027 0.000 1.155 158 F CB 0.105 39.106 39.000 0.003 0.000 1.106 158 F HN 0.007 nan 8.300 nan 0.000 0.538 159 N N 1.190 119.982 118.700 0.154 0.000 2.710 159 N HA -0.316 5.056 4.740 1.053 0.000 0.249 159 N C -1.084 174.514 175.510 0.147 0.000 1.059 159 N CA 0.541 53.663 53.050 0.120 0.000 0.720 159 N CB -1.455 37.077 38.487 0.075 0.000 0.983 159 N HN 0.498 nan 8.380 nan 0.000 0.544 160 Y N 0.139 120.453 120.300 0.023 0.000 2.376 160 Y HA 0.530 5.711 4.550 1.052 0.000 0.340 160 Y C -0.008 175.807 175.900 -0.143 0.000 0.965 160 Y CA -1.010 57.025 58.100 -0.108 0.000 1.078 160 Y CB 1.013 39.335 38.460 -0.231 0.000 1.193 160 Y HN 0.011 nan 8.280 nan 0.000 0.452 161 R N 6.088 126.168 120.500 -0.701 0.000 2.215 161 R HA 0.209 5.181 4.340 1.053 0.000 0.336 161 R C -0.107 175.864 176.300 -0.549 0.000 0.996 161 R CA -0.298 55.551 56.100 -0.417 0.000 0.847 161 R CB 0.459 30.615 30.300 -0.241 0.000 1.127 161 R HN 0.783 nan 8.270 nan 0.000 0.465 162 F N 1.371 121.220 119.950 -0.169 0.000 2.407 162 F HA -0.058 5.102 4.527 1.054 0.000 0.299 162 F C 0.777 176.607 175.800 0.050 0.000 1.097 162 F CA 0.372 58.323 58.000 -0.082 0.000 1.422 162 F CB 0.080 38.950 39.000 -0.217 0.000 1.067 162 F HN 0.536 nan 8.300 nan 0.000 0.539 163 N N 0.297 119.120 118.700 0.204 0.000 2.725 163 N HA -0.202 5.170 4.740 1.053 0.000 0.251 163 N C 1.002 176.703 175.510 0.318 0.000 1.031 163 N CA 0.843 54.068 53.050 0.291 0.000 0.720 163 N CB -1.317 37.248 38.487 0.130 0.000 0.930 163 N HN 0.163 nan 8.380 nan 0.000 0.543 164 S N -0.972 114.822 115.700 0.156 0.000 2.423 164 S HA -0.006 5.095 4.470 1.053 0.000 0.231 164 S C 1.325 175.820 174.600 -0.175 0.000 1.014 164 S CA 0.559 58.738 58.200 -0.035 0.000 0.965 164 S CB -0.065 62.982 63.200 -0.256 0.000 0.785 164 S HN 0.433 nan 8.310 nan 0.000 0.495 165 F N -0.110 119.875 119.950 0.057 0.000 2.748 165 F HA 0.157 5.315 4.527 1.051 0.000 0.299 165 F C 0.942 176.604 175.800 -0.229 0.000 1.154 165 F CA 0.116 58.050 58.000 -0.111 0.000 1.446 165 F CB -0.422 38.453 39.000 -0.209 0.000 1.112 165 F HN 0.227 nan 8.300 nan 0.000 0.584 166 Y N -0.175 120.205 120.300 0.133 0.000 2.470 166 Y HA 0.251 5.434 4.550 1.054 0.000 0.284 166 Y C 0.378 176.310 175.900 0.052 0.000 1.188 166 Y CA -0.219 57.934 58.100 0.088 0.000 1.269 166 Y CB -0.131 38.370 38.460 0.067 0.000 1.094 166 Y HN -0.216 nan 8.280 nan 0.000 0.518 167 R N 0.390 120.961 120.500 0.120 0.000 2.686 167 R HA 0.202 5.173 4.340 1.053 0.000 0.286 167 R C -0.001 176.317 176.300 0.030 0.000 0.969 167 R CA -0.412 55.729 56.100 0.069 0.000 0.898 167 R CB 1.194 31.529 30.300 0.057 0.000 1.183 167 R HN 0.171 nan 8.270 nan 0.000 0.456 168 D N 1.074 121.487 120.400 0.023 0.000 2.367 168 D HA -0.047 5.224 4.640 1.053 0.000 0.207 168 D C -0.180 176.121 176.300 0.002 0.000 1.034 168 D CA 0.364 54.370 54.000 0.011 0.000 0.861 168 D CB 0.737 41.542 40.800 0.009 0.000 0.943 168 D HN 0.410 nan 8.370 nan 0.000 0.515 169 Q N 0.808 120.609 119.800 0.002 0.000 2.241 169 Q HA 0.464 5.436 4.340 1.053 0.000 0.262 169 Q C -2.569 173.431 176.000 0.000 0.000 1.014 169 Q CA -2.004 53.797 55.803 -0.003 0.000 0.885 169 Q CB 1.603 30.337 28.738 -0.007 0.000 1.311 169 Q HN -0.070 nan 8.270 nan 0.000 0.461 170 P HA -0.078 nan 4.420 nan 0.000 0.269 170 P C -0.830 176.500 177.300 0.050 0.000 1.215 170 P CA -0.038 63.075 63.100 0.020 0.000 0.780 170 P CB 0.410 32.120 31.700 0.017 0.000 0.898 171 H N 4.019 123.086 119.070 -0.007 0.000 2.871 171 H HA 0.010 5.198 4.556 1.053 0.000 0.355 171 H C -1.552 173.814 175.328 0.063 0.000 1.092 171 H CA -1.109 54.966 56.048 0.045 0.000 1.420 171 H CB 0.453 30.247 29.762 0.053 0.000 1.400 171 H HN 0.247 nan 8.280 nan 0.000 0.604 172 P HA -0.180 nan 4.420 nan 0.000 0.217 172 P C 1.400 178.830 177.300 0.217 0.000 1.148 172 P CA 1.217 64.348 63.100 0.052 0.000 0.828 172 P CB -0.177 31.493 31.700 -0.050 0.000 0.783 173 F N -0.115 120.072 119.950 0.395 0.000 2.146 173 F HA -0.167 4.991 4.527 1.052 0.000 0.298 173 F C 1.923 177.731 175.800 0.012 0.000 1.096 173 F CA 1.290 59.383 58.000 0.154 0.000 1.275 173 F CB -0.415 38.635 39.000 0.082 0.000 1.008 173 F HN -0.240 nan 8.300 nan 0.000 0.480 174 I N 0.712 121.397 120.570 0.192 0.000 2.179 174 I HA -0.260 4.542 4.170 1.053 0.000 0.242 174 I C 2.653 178.749 176.117 -0.035 0.000 1.088 174 I CA 2.012 63.345 61.300 0.055 0.000 1.357 174 I CB -1.948 36.093 38.000 0.067 0.000 1.051 174 I HN 0.301 nan 8.210 nan 0.000 0.409 175 T N -1.828 112.716 114.554 -0.017 0.000 2.746 175 T HA -0.126 4.856 4.350 1.053 0.000 0.267 175 T C 2.076 176.711 174.700 -0.108 0.000 1.039 175 T CA 1.752 63.823 62.100 -0.048 0.000 1.142 175 T CB -0.596 68.254 68.868 -0.030 0.000 0.866 175 T HN 0.141 nan 8.240 nan 0.000 0.444 176 S N 0.819 116.417 115.700 -0.169 0.000 2.387 176 S HA 0.133 5.234 4.470 1.053 0.000 0.226 176 S C 1.958 176.340 174.600 -0.363 0.000 1.026 176 S CA 1.124 59.171 58.200 -0.254 0.000 0.972 176 S CB -0.442 62.581 63.200 -0.295 0.000 0.814 176 S HN 0.532 nan 8.310 nan 0.000 0.477 177 M N 1.317 120.647 119.600 -0.449 0.000 2.086 177 M HA -0.105 5.007 4.480 1.053 0.000 0.261 177 M C 1.871 178.038 176.300 -0.221 0.000 1.067 177 M CA 1.594 56.628 55.300 -0.443 0.000 1.116 177 M CB -0.348 32.013 32.600 -0.398 0.000 1.348 177 M HN 0.161 nan 8.290 nan 0.000 0.407 178 V N 0.620 120.456 119.914 -0.131 0.000 2.343 178 V HA -0.273 4.479 4.120 1.053 0.000 0.247 178 V C 2.474 178.537 176.094 -0.051 0.000 1.051 178 V CA 1.871 64.135 62.300 -0.061 0.000 1.036 178 V CB -0.915 30.887 31.823 -0.036 0.000 0.654 178 V HN 0.506 nan 8.190 nan 0.000 0.451 179 R N -0.369 120.087 120.500 -0.073 0.000 2.096 179 R HA -0.109 4.863 4.340 1.053 0.000 0.235 179 R C 2.375 178.684 176.300 0.015 0.000 1.127 179 R CA 1.437 57.516 56.100 -0.034 0.000 0.968 179 R CB -0.419 29.853 30.300 -0.046 0.000 0.861 179 R HN 0.549 nan 8.270 nan 0.000 0.440 180 A N 0.790 123.575 122.820 -0.058 0.000 1.897 180 A HA -0.087 4.865 4.320 1.053 0.000 0.215 180 A C 2.117 179.844 177.584 0.240 0.000 1.181 180 A CA 0.915 52.980 52.037 0.047 0.000 0.620 180 A CB -0.360 18.309 19.000 -0.552 0.000 0.821 180 A HN 0.190 nan 8.150 nan 0.000 0.443 181 L N -0.767 120.521 121.223 0.107 0.000 2.093 181 L HA -0.158 4.814 4.340 1.053 0.000 0.208 181 L C 2.328 179.258 176.870 0.101 0.000 1.085 181 L CA 1.653 56.586 54.840 0.155 0.000 0.755 181 L CB -0.500 41.606 42.059 0.078 0.000 0.904 181 L HN 0.434 nan 8.230 nan 0.000 0.435 182 D N 0.036 120.469 120.400 0.055 0.000 2.144 182 D HA -0.253 5.019 4.640 1.053 0.000 0.199 182 D C 2.047 178.349 176.300 0.004 0.000 0.984 182 D CA 1.054 55.067 54.000 0.023 0.000 0.834 182 D CB 0.236 41.040 40.800 0.007 0.000 0.955 182 D HN 0.204 nan 8.370 nan 0.000 0.465 183 E N 0.062 120.272 120.200 0.017 0.000 2.072 183 E HA -0.064 4.917 4.350 1.053 0.000 0.191 183 E C 1.841 178.322 176.600 -0.198 0.000 0.985 183 E CA 1.467 57.809 56.400 -0.097 0.000 0.801 183 E CB -0.552 29.102 29.700 -0.077 0.000 0.750 183 E HN 0.259 nan 8.360 nan 0.000 0.452 184 A N 0.752 123.542 122.820 -0.049 0.000 1.902 184 A HA -0.138 4.814 4.320 1.053 0.000 0.217 184 A C 2.369 179.981 177.584 0.047 0.000 1.181 184 A CA 1.746 53.777 52.037 -0.011 0.000 0.623 184 A CB -0.679 18.464 19.000 0.239 0.000 0.818 184 A HN 0.481 nan 8.150 nan 0.000 0.443 185 M N -0.281 119.345 119.600 0.042 0.000 2.086 185 M HA -0.173 4.938 4.480 1.053 0.000 0.261 185 M C 1.521 177.816 176.300 -0.007 0.000 1.067 185 M CA 1.956 57.278 55.300 0.037 0.000 1.116 185 M CB -0.321 32.293 32.600 0.025 0.000 1.348 185 M HN 0.376 nan 8.290 nan 0.000 0.407 186 N N 0.622 119.287 118.700 -0.058 0.000 2.289 186 N HA -0.169 5.203 4.740 1.053 0.000 0.184 186 N C 1.474 176.885 175.510 -0.164 0.000 1.016 186 N CA 1.065 54.060 53.050 -0.091 0.000 0.872 186 N CB -0.414 38.017 38.487 -0.094 0.000 0.973 186 N HN 0.453 nan 8.380 nan 0.000 0.433 187 K N 0.873 121.113 120.400 -0.266 0.000 2.365 187 K HA 0.077 5.029 4.320 1.053 0.000 0.199 187 K C 1.752 178.259 176.600 -0.155 0.000 1.045 187 K CA 0.112 56.143 56.287 -0.425 0.000 0.962 187 K CB 0.066 32.030 32.500 -0.892 0.000 0.759 187 K HN 0.104 nan 8.250 nan 0.000 0.469 188 L N 0.908 122.166 121.223 0.057 0.000 2.042 188 L HA -0.237 4.735 4.340 1.053 0.000 0.210 188 L C 2.037 178.962 176.870 0.091 0.000 1.076 188 L CA 1.394 56.345 54.840 0.186 0.000 0.749 188 L CB -0.374 41.762 42.059 0.128 0.000 0.893 188 L HN 0.299 nan 8.230 nan 0.000 0.432 189 Q N -0.301 119.510 119.800 0.018 0.000 2.320 189 Q HA 0.076 5.048 4.340 1.053 0.000 0.201 189 Q C 0.179 176.163 176.000 -0.026 0.000 0.910 189 Q CA 0.182 55.989 55.803 0.007 0.000 0.946 189 Q CB -0.181 28.551 28.738 -0.010 0.000 1.062 189 Q HN 0.265 nan 8.270 nan 0.000 0.503 190 R N 0.699 121.153 120.500 -0.078 0.000 2.242 190 R HA 0.449 5.420 4.340 1.053 0.000 0.334 190 R C 0.573 176.856 176.300 -0.029 0.000 1.071 190 R CA 0.400 56.434 56.100 -0.109 0.000 0.922 190 R CB 0.781 30.855 30.300 -0.376 0.000 1.023 190 R HN 0.348 nan 8.270 nan 0.000 0.458 191 A N 3.855 126.687 122.820 0.019 0.000 2.015 191 A HA -0.081 4.871 4.320 1.053 0.000 0.219 191 A C 0.453 178.065 177.584 0.047 0.000 1.163 191 A CA 0.919 52.977 52.037 0.035 0.000 0.646 191 A CB 0.133 19.154 19.000 0.035 0.000 0.806 191 A HN 0.651 nan 8.150 nan 0.000 0.448 192 N N -0.512 118.233 118.700 0.076 0.000 2.841 192 N HA 0.247 5.619 4.740 1.053 0.000 0.257 192 N C -2.593 172.997 175.510 0.132 0.000 1.396 192 N CA -1.106 52.004 53.050 0.099 0.000 0.823 192 N CB 0.999 39.555 38.487 0.115 0.000 1.162 192 N HN 0.049 nan 8.380 nan 0.000 0.503 193 P HA -0.083 nan 4.420 nan 0.000 0.219 193 P C 0.452 177.774 177.300 0.036 0.000 1.146 193 P CA 1.165 64.186 63.100 -0.130 0.000 0.808 193 P CB 0.400 32.009 31.700 -0.151 0.000 0.779 194 D N -1.192 119.262 120.400 0.091 0.000 2.328 194 D HA -0.004 5.268 4.640 1.053 0.000 0.221 194 D C 0.209 176.584 176.300 0.125 0.000 1.072 194 D CA 0.238 54.297 54.000 0.098 0.000 0.850 194 D CB -0.373 40.461 40.800 0.058 0.000 0.922 194 D HN 0.245 nan 8.370 nan 0.000 0.516 195 D N 0.756 121.271 120.400 0.191 0.000 2.424 195 D HA 0.021 5.293 4.640 1.053 0.000 0.244 195 D C -1.696 174.610 176.300 0.009 0.000 1.134 195 D CA -1.532 52.510 54.000 0.069 0.000 0.881 195 D CB 1.575 42.374 40.800 -0.001 0.000 1.191 195 D HN -0.185 nan 8.370 nan 0.000 0.445 196 P HA -0.096 nan 4.420 nan 0.000 0.224 196 P C 0.486 177.720 177.300 -0.111 0.000 1.142 196 P CA 1.079 64.153 63.100 -0.042 0.000 0.778 196 P CB 0.092 31.771 31.700 -0.035 0.000 0.764 197 A N -2.215 120.447 122.820 -0.264 0.000 2.209 197 A HA -0.114 4.838 4.320 1.053 0.000 0.212 197 A C 0.940 178.278 177.584 -0.409 0.000 1.158 197 A CA 0.975 52.783 52.037 -0.382 0.000 0.742 197 A CB -1.121 17.549 19.000 -0.550 0.000 0.790 197 A HN 0.182 nan 8.150 nan 0.000 0.472 198 Y N -0.246 120.033 120.300 -0.035 0.000 2.507 198 Y HA 0.116 5.298 4.550 1.053 0.000 0.254 198 Y C 1.140 177.016 175.900 -0.041 0.000 1.171 198 Y CA -0.866 57.204 58.100 -0.050 0.000 1.238 198 Y CB 0.020 38.437 38.460 -0.071 0.000 1.148 198 Y HN 0.261 nan 8.280 nan 0.000 0.525 199 D N 0.541 120.986 120.400 0.075 0.000 2.149 199 D HA -0.190 5.082 4.640 1.053 0.000 0.198 199 D C 1.961 178.290 176.300 0.048 0.000 0.990 199 D CA 1.350 55.381 54.000 0.053 0.000 0.839 199 D CB 0.114 40.928 40.800 0.024 0.000 0.948 199 D HN 0.311 nan 8.370 nan 0.000 0.460 200 E N 1.130 121.354 120.200 0.040 0.000 2.106 200 E HA -0.115 4.867 4.350 1.053 0.000 0.192 200 E C 1.486 178.115 176.600 0.049 0.000 0.984 200 E CA 1.041 57.462 56.400 0.035 0.000 0.806 200 E CB -0.299 29.414 29.700 0.021 0.000 0.750 200 E HN 0.254 nan 8.360 nan 0.000 0.458 201 N N 0.092 118.830 118.700 0.062 0.000 2.120 201 N HA -0.114 5.257 4.740 1.053 0.000 0.188 201 N C 1.584 177.124 175.510 0.049 0.000 1.024 201 N CA 1.589 54.666 53.050 0.044 0.000 0.852 201 N CB -0.048 38.453 38.487 0.023 0.000 1.003 201 N HN 0.099 nan 8.380 nan 0.000 0.424 202 K N 0.464 120.892 120.400 0.047 0.000 2.057 202 K HA -0.063 4.889 4.320 1.053 0.000 0.207 202 K C 2.078 178.754 176.600 0.127 0.000 1.049 202 K CA 0.753 57.085 56.287 0.075 0.000 0.931 202 K CB -0.061 32.471 32.500 0.053 0.000 0.714 202 K HN 0.129 nan 8.250 nan 0.000 0.440 203 R N 1.172 121.723 120.500 0.084 0.000 2.081 203 R HA -0.188 4.784 4.340 1.053 0.000 0.235 203 R C 2.346 178.687 176.300 0.069 0.000 1.131 203 R CA 1.736 57.877 56.100 0.068 0.000 0.960 203 R CB -0.034 30.292 30.300 0.043 0.000 0.856 203 R HN 0.127 nan 8.270 nan 0.000 0.436 204 Q N -0.207 119.637 119.800 0.074 0.000 2.119 204 Q HA -0.151 4.821 4.340 1.053 0.000 0.201 204 Q C 1.712 177.765 176.000 0.089 0.000 0.972 204 Q CA 1.528 57.366 55.803 0.059 0.000 0.847 204 Q CB -0.478 28.290 28.738 0.050 0.000 0.903 204 Q HN 0.307 nan 8.270 nan 0.000 0.433 205 F N 0.494 120.420 119.950 -0.040 0.000 2.134 205 F HA -0.189 4.970 4.527 1.052 0.000 0.299 205 F C 1.998 177.774 175.800 -0.040 0.000 1.097 205 F CA 1.604 59.575 58.000 -0.048 0.000 1.264 205 F CB -0.126 38.857 39.000 -0.029 0.000 1.001 205 F HN 0.145 nan 8.300 nan 0.000 0.479 206 Q N 0.255 120.099 119.800 0.074 0.000 2.119 206 Q HA -0.228 4.744 4.340 1.053 0.000 0.201 206 Q C 2.252 178.204 176.000 -0.079 0.000 0.972 206 Q CA 1.702 57.491 55.803 -0.023 0.000 0.847 206 Q CB -0.653 28.113 28.738 0.047 0.000 0.903 206 Q HN 0.641 nan 8.270 nan 0.000 0.433 207 E N 0.656 120.825 120.200 -0.052 0.000 2.077 207 E HA -0.191 4.790 4.350 1.053 0.000 0.193 207 E C 1.097 177.624 176.600 -0.121 0.000 0.989 207 E CA 1.173 57.535 56.400 -0.064 0.000 0.800 207 E CB 0.186 29.864 29.700 -0.036 0.000 0.746 207 E HN 0.226 nan 8.360 nan 0.000 0.452 208 D N 0.515 120.810 120.400 -0.175 0.000 2.144 208 D HA -0.132 5.140 4.640 1.053 0.000 0.200 208 D C 2.080 178.163 176.300 -0.363 0.000 0.978 208 D CA 0.895 54.735 54.000 -0.267 0.000 0.833 208 D CB -0.125 40.496 40.800 -0.299 0.000 0.961 208 D HN 0.347 nan 8.370 nan 0.000 0.470 209 I N 0.657 120.984 120.570 -0.405 0.000 2.315 209 I HA -0.249 4.553 4.170 1.053 0.000 0.248 209 I C 2.326 178.330 176.117 -0.188 0.000 1.117 209 I CA 0.828 61.910 61.300 -0.363 0.000 1.404 209 I CB -0.096 37.713 38.000 -0.318 0.000 1.071 209 I HN -0.088 nan 8.210 nan 0.000 0.419 210 K N 1.303 121.621 120.400 -0.137 0.000 2.057 210 K HA -0.114 4.838 4.320 1.053 0.000 0.207 210 K C 1.876 178.438 176.600 -0.064 0.000 1.049 210 K CA 1.442 57.684 56.287 -0.075 0.000 0.931 210 K CB -0.475 31.993 32.500 -0.053 0.000 0.714 210 K HN 0.074 nan 8.250 nan 0.000 0.440 211 V N 1.027 120.887 119.914 -0.090 0.000 2.343 211 V HA -0.267 4.485 4.120 1.053 0.000 0.247 211 V C 2.348 178.431 176.094 -0.019 0.000 1.051 211 V CA 2.139 64.407 62.300 -0.053 0.000 1.036 211 V CB -0.424 31.347 31.823 -0.085 0.000 0.654 211 V HN 0.380 nan 8.190 nan 0.000 0.451 212 M N -0.414 119.115 119.600 -0.117 0.000 2.175 212 M HA -0.144 4.968 4.480 1.053 0.000 0.264 212 M C 2.064 178.424 176.300 0.100 0.000 1.063 212 M CA 1.539 56.824 55.300 -0.025 0.000 1.119 212 M CB -0.590 31.853 32.600 -0.261 0.000 1.377 212 M HN 0.382 nan 8.290 nan 0.000 0.415 213 N N 0.427 119.137 118.700 0.017 0.000 2.331 213 N HA -0.120 5.252 4.740 1.053 0.000 0.180 213 N C 1.039 176.551 175.510 0.005 0.000 1.019 213 N CA 1.091 54.150 53.050 0.016 0.000 0.881 213 N CB -0.155 38.329 38.487 -0.005 0.000 0.972 213 N HN 0.321 nan 8.380 nan 0.000 0.435 214 D N 0.994 121.401 120.400 0.011 0.000 2.178 214 D HA -0.098 5.173 4.640 1.053 0.000 0.202 214 D C 2.030 178.330 176.300 -0.000 0.000 0.974 214 D CA 0.300 54.302 54.000 0.005 0.000 0.841 214 D CB -0.082 40.725 40.800 0.013 0.000 0.953 214 D HN 0.164 nan 8.370 nan 0.000 0.478 215 L N 0.487 121.735 121.223 0.042 0.000 2.027 215 L HA -0.128 4.844 4.340 1.053 0.000 0.206 215 L C 2.224 178.990 176.870 -0.174 0.000 1.074 215 L CA 1.141 55.971 54.840 -0.017 0.000 0.745 215 L CB -0.310 41.843 42.059 0.156 0.000 0.898 215 L HN -0.158 nan 8.230 nan 0.000 0.433 216 V N 0.127 119.981 119.914 -0.099 0.000 2.392 216 V HA -0.327 4.425 4.120 1.053 0.000 0.249 216 V C 2.251 178.257 176.094 -0.147 0.000 1.059 216 V CA 1.996 64.204 62.300 -0.153 0.000 1.051 216 V CB -0.896 30.887 31.823 -0.066 0.000 0.658 216 V HN 0.496 nan 8.190 nan 0.000 0.455 217 D N 0.069 120.411 120.400 -0.096 0.000 2.123 217 D HA -0.165 5.106 4.640 1.053 0.000 0.196 217 D C 2.248 178.492 176.300 -0.094 0.000 0.992 217 D CA 1.305 55.260 54.000 -0.076 0.000 0.833 217 D CB -0.205 40.568 40.800 -0.046 0.000 0.954 217 D HN 0.462 nan 8.370 nan 0.000 0.455 218 K N 0.184 120.507 120.400 -0.129 0.000 2.097 218 K HA -0.013 4.939 4.320 1.053 0.000 0.205 218 K C 2.333 178.818 176.600 -0.193 0.000 1.050 218 K CA 0.495 56.708 56.287 -0.124 0.000 0.938 218 K CB 0.042 32.476 32.500 -0.110 0.000 0.718 218 K HN 0.164 nan 8.250 nan 0.000 0.442 219 I N 1.006 121.348 120.570 -0.380 0.000 2.226 219 I HA -0.276 4.526 4.170 1.053 0.000 0.245 219 I C 2.232 178.279 176.117 -0.117 0.000 1.100 219 I CA 1.270 62.351 61.300 -0.366 0.000 1.374 219 I CB -0.183 37.513 38.000 -0.506 0.000 1.057 219 I HN 0.123 nan 8.210 nan 0.000 0.413 220 I N 0.594 121.105 120.570 -0.098 0.000 2.252 220 I HA -0.256 4.545 4.170 1.053 0.000 0.245 220 I C 2.764 178.868 176.117 -0.021 0.000 1.102 220 I CA 1.264 62.543 61.300 -0.035 0.000 1.385 220 I CB -0.400 37.579 38.000 -0.036 0.000 1.064 220 I HN 0.170 nan 8.210 nan 0.000 0.414 221 A N 0.311 123.112 122.820 -0.030 0.000 1.930 221 A HA -0.218 4.734 4.320 1.053 0.000 0.217 221 A C 1.920 179.506 177.584 0.004 0.000 1.175 221 A CA 1.874 53.903 52.037 -0.013 0.000 0.627 221 A CB -0.505 18.487 19.000 -0.015 0.000 0.815 221 A HN 0.314 nan 8.150 nan 0.000 0.443 222 D N -0.865 119.545 120.400 0.016 0.000 2.178 222 D HA -0.111 5.161 4.640 1.053 0.000 0.202 222 D C 2.086 178.409 176.300 0.038 0.000 0.974 222 D CA 1.184 55.211 54.000 0.044 0.000 0.841 222 D CB -0.176 40.690 40.800 0.111 0.000 0.953 222 D HN 0.367 nan 8.370 nan 0.000 0.478 223 R N 1.218 121.738 120.500 0.034 0.000 2.090 223 R HA -0.035 4.936 4.340 1.053 0.000 0.228 223 R C 1.706 178.014 176.300 0.014 0.000 1.110 223 R CA 1.213 57.332 56.100 0.031 0.000 0.973 223 R CB -0.085 30.237 30.300 0.037 0.000 0.869 223 R HN -0.102 nan 8.270 nan 0.000 0.440 224 K N 0.304 120.709 120.400 0.008 0.000 2.057 224 K HA 0.021 4.972 4.320 1.053 0.000 0.207 224 K C 1.817 178.417 176.600 0.001 0.000 1.049 224 K CA 1.507 57.794 56.287 0.001 0.000 0.931 224 K CB -0.483 32.016 32.500 -0.002 0.000 0.714 224 K HN 0.283 nan 8.250 nan 0.000 0.440 225 A N 1.137 123.959 122.820 0.004 0.000 2.206 225 A HA -0.004 4.948 4.320 1.053 0.000 0.211 225 A C 1.181 178.766 177.584 0.002 0.000 1.158 225 A CA 0.139 52.178 52.037 0.002 0.000 0.761 225 A CB -0.125 18.877 19.000 0.003 0.000 0.801 225 A HN 0.176 nan 8.150 nan 0.000 0.473 226 S N -0.644 115.059 115.700 0.005 0.000 2.549 226 S HA 0.403 5.505 4.470 1.053 0.000 0.279 226 S C 1.323 175.921 174.600 -0.002 0.000 1.321 226 S CA 0.079 58.281 58.200 0.003 0.000 1.054 226 S CB 1.120 64.325 63.200 0.009 0.000 0.899 226 S HN 0.445 nan 8.310 nan 0.000 0.497 227 G N 2.358 111.156 108.800 -0.004 0.000 2.719 227 G HA2 0.292 4.884 3.960 1.053 0.000 0.211 227 G HA3 0.292 4.884 3.960 1.053 0.000 0.211 227 G C 0.458 175.353 174.900 -0.008 0.000 1.140 227 G CA 0.473 45.569 45.100 -0.007 0.000 0.790 227 G HN 0.928 nan 8.290 nan 0.000 0.529 228 E N -0.171 120.025 120.200 -0.006 0.000 2.354 228 E HA 0.621 5.603 4.350 1.053 0.000 0.269 228 E C 0.134 176.728 176.600 -0.010 0.000 1.036 228 E CA -0.014 56.382 56.400 -0.007 0.000 0.876 228 E CB -0.202 29.496 29.700 -0.004 0.000 1.009 228 E HN 0.736 nan 8.360 nan 0.000 0.416 229 Q N 0.882 120.673 119.800 -0.014 0.000 2.279 229 Q HA 0.572 5.544 4.340 1.053 0.000 0.256 229 Q C 0.052 176.040 176.000 -0.020 0.000 0.937 229 Q CA -0.269 55.522 55.803 -0.021 0.000 0.933 229 Q CB 0.874 29.596 28.738 -0.026 0.000 1.189 229 Q HN 0.646 nan 8.270 nan 0.000 0.417 230 S N 0.917 116.603 115.700 -0.024 0.000 2.607 230 S HA 0.670 5.771 4.470 1.053 0.000 0.303 230 S C -1.028 173.549 174.600 -0.040 0.000 1.086 230 S CA -0.440 57.748 58.200 -0.019 0.000 0.995 230 S CB 1.646 64.842 63.200 -0.007 0.000 1.084 230 S HN 0.845 nan 8.310 nan 0.000 0.507 231 D N 1.463 121.843 120.400 -0.032 0.000 2.621 231 D HA 0.318 5.590 4.640 1.053 0.000 0.274 231 D C -1.174 175.130 176.300 0.007 0.000 1.215 231 D CA -0.416 53.554 54.000 -0.051 0.000 0.810 231 D CB 0.034 40.796 40.800 -0.062 0.000 1.248 231 D HN 0.512 nan 8.370 nan 0.000 0.517 232 D N -0.182 120.229 120.400 0.018 0.000 2.723 232 D HA 0.153 5.425 4.640 1.053 0.000 0.247 232 D C 1.231 177.542 176.300 0.018 0.000 1.134 232 D CA -0.755 53.277 54.000 0.053 0.000 1.099 232 D CB 0.197 41.003 40.800 0.010 0.000 1.287 232 D HN 0.066 nan 8.370 nan 0.000 0.634 233 L N -0.504 120.606 121.223 -0.188 0.000 2.042 233 L HA -0.025 4.947 4.340 1.053 0.000 0.210 233 L C 2.003 178.696 176.870 -0.296 0.000 1.076 233 L CA 1.537 56.157 54.840 -0.366 0.000 0.749 233 L CB -0.961 40.679 42.059 -0.698 0.000 0.893 233 L HN 0.530 nan 8.230 nan 0.000 0.432 234 L N -1.126 119.879 121.223 -0.363 0.000 2.131 234 L HA -0.154 4.818 4.340 1.053 0.000 0.210 234 L C 2.289 179.127 176.870 -0.053 0.000 1.092 234 L CA 2.240 56.997 54.840 -0.138 0.000 0.759 234 L CB -1.030 41.010 42.059 -0.030 0.000 0.903 234 L HN 0.331 nan 8.230 nan 0.000 0.435 235 T N -1.410 113.106 114.554 -0.064 0.000 2.720 235 T HA -0.220 4.761 4.350 1.053 0.000 0.268 235 T C 1.685 176.309 174.700 -0.126 0.000 1.037 235 T CA 2.004 64.047 62.100 -0.096 0.000 1.144 235 T CB -0.455 68.326 68.868 -0.145 0.000 0.864 235 T HN 0.504 nan 8.240 nan 0.000 0.444 236 H N 0.390 119.393 119.070 -0.112 0.000 2.389 236 H HA 0.174 5.362 4.556 1.054 0.000 0.299 236 H C 2.308 177.588 175.328 -0.080 0.000 1.081 236 H CA 1.161 57.148 56.048 -0.102 0.000 1.345 236 H CB -0.260 29.423 29.762 -0.132 0.000 1.393 236 H HN 0.254 nan 8.280 nan 0.000 0.520 237 M N -0.243 119.378 119.600 0.036 0.000 2.117 237 M HA -0.145 4.967 4.480 1.053 0.000 0.262 237 M C 1.787 178.101 176.300 0.024 0.000 1.065 237 M CA 1.494 56.810 55.300 0.026 0.000 1.114 237 M CB -0.150 32.471 32.600 0.035 0.000 1.361 237 M HN 0.232 nan 8.290 nan 0.000 0.408 238 L N -0.517 120.710 121.223 0.007 0.000 2.179 238 L HA -0.122 4.850 4.340 1.053 0.000 0.208 238 L C 1.691 178.551 176.870 -0.017 0.000 1.096 238 L CA 0.739 55.578 54.840 -0.001 0.000 0.779 238 L CB -0.443 41.613 42.059 -0.005 0.000 0.922 238 L HN 0.397 nan 8.230 nan 0.000 0.443 239 N N -0.662 118.012 118.700 -0.042 0.000 2.257 239 N HA 0.078 5.450 4.740 1.053 0.000 0.200 239 N C 0.933 176.410 175.510 -0.055 0.000 1.163 239 N CA 0.308 53.324 53.050 -0.057 0.000 0.891 239 N CB 0.577 39.009 38.487 -0.092 0.000 1.067 239 N HN 0.133 nan 8.380 nan 0.000 0.497 240 G N 1.252 110.026 108.800 -0.044 0.000 2.441 240 G HA2 0.210 4.801 3.960 1.053 0.000 0.243 240 G HA3 0.210 4.801 3.960 1.053 0.000 0.243 240 G C -0.240 174.661 174.900 0.002 0.000 1.281 240 G CA 0.014 45.107 45.100 -0.012 0.000 0.854 240 G HN 0.039 nan 8.290 nan 0.000 0.560 241 K N 0.862 121.263 120.400 0.001 0.000 2.270 241 K HA 0.205 5.157 4.320 1.053 0.000 0.255 241 K C -0.899 175.705 176.600 0.005 0.000 0.936 241 K CA -0.811 55.477 56.287 0.003 0.000 0.809 241 K CB 2.067 34.566 32.500 -0.002 0.000 1.131 241 K HN 0.573 nan 8.250 nan 0.000 0.427 242 D N 3.798 124.201 120.400 0.005 0.000 2.371 242 D HA 0.041 5.312 4.640 1.053 0.000 0.256 242 D C -1.431 174.872 176.300 0.004 0.000 1.193 242 D CA -2.012 51.988 54.000 -0.000 0.000 0.881 242 D CB 1.082 41.882 40.800 0.001 0.000 1.143 242 D HN 0.180 nan 8.370 nan 0.000 0.473 243 P HA -0.151 nan 4.420 nan 0.000 0.220 243 P C 0.673 177.981 177.300 0.013 0.000 1.148 243 P CA 1.104 64.208 63.100 0.007 0.000 0.803 243 P CB 0.393 32.097 31.700 0.007 0.000 0.782 244 E N -0.157 120.052 120.200 0.016 0.000 2.016 244 E HA -0.098 4.884 4.350 1.053 0.000 0.190 244 E C 2.082 178.695 176.600 0.022 0.000 0.985 244 E CA 2.000 58.414 56.400 0.022 0.000 0.802 244 E CB -0.574 29.143 29.700 0.028 0.000 0.762 244 E HN 0.363 nan 8.360 nan 0.000 0.448 245 T N -3.084 111.483 114.554 0.022 0.000 3.054 245 T HA 0.203 5.185 4.350 1.053 0.000 0.259 245 T C 1.634 176.345 174.700 0.018 0.000 1.092 245 T CA 0.573 62.687 62.100 0.023 0.000 1.121 245 T CB 0.505 69.390 68.868 0.028 0.000 0.912 245 T HN 0.344 nan 8.240 nan 0.000 0.489 246 G N 1.251 110.060 108.800 0.014 0.000 2.159 246 G HA2 -0.221 4.370 3.960 1.053 0.000 0.256 246 G HA3 -0.221 4.370 3.960 1.053 0.000 0.256 246 G C -0.261 174.646 174.900 0.011 0.000 0.977 246 G CA 0.166 45.273 45.100 0.011 0.000 0.652 246 G HN 0.673 nan 8.290 nan 0.000 0.531 247 E N 1.308 121.517 120.200 0.015 0.000 2.214 247 E HA 0.543 5.524 4.350 1.053 0.000 0.274 247 E C -2.275 174.335 176.600 0.016 0.000 0.977 247 E CA -1.908 54.502 56.400 0.017 0.000 0.827 247 E CB 2.280 31.995 29.700 0.024 0.000 1.130 247 E HN 0.257 nan 8.360 nan 0.000 0.394 248 P HA 0.229 nan 4.420 nan 0.000 0.284 248 P C -0.551 176.765 177.300 0.027 0.000 1.287 248 P CA -0.605 62.505 63.100 0.016 0.000 0.824 248 P CB 1.059 32.764 31.700 0.009 0.000 1.180 249 L N 0.869 122.112 121.223 0.033 0.000 2.452 249 L HA 0.167 5.138 4.340 1.053 0.000 0.267 249 L C 1.104 178.000 176.870 0.044 0.000 1.188 249 L CA -0.168 54.701 54.840 0.048 0.000 0.821 249 L CB -0.207 41.889 42.059 0.062 0.000 1.102 249 L HN 0.477 nan 8.230 nan 0.000 0.470 250 D N -0.588 119.843 120.400 0.052 0.000 2.388 250 D HA 0.068 5.340 4.640 1.053 0.000 0.254 250 D C 0.321 176.640 176.300 0.033 0.000 1.111 250 D CA -0.600 53.424 54.000 0.040 0.000 0.993 250 D CB 0.656 41.483 40.800 0.044 0.000 1.118 250 D HN 0.350 nan 8.370 nan 0.000 0.502 251 D N -0.365 120.044 120.400 0.015 0.000 2.123 251 D HA -0.206 5.066 4.640 1.053 0.000 0.196 251 D C 1.488 177.768 176.300 -0.034 0.000 0.992 251 D CA 1.305 55.302 54.000 -0.005 0.000 0.833 251 D CB -0.089 40.704 40.800 -0.013 0.000 0.954 251 D HN 0.761 nan 8.370 nan 0.000 0.455 252 E N 0.414 120.592 120.200 -0.038 0.000 2.051 252 E HA -0.182 4.800 4.350 1.053 0.000 0.192 252 E C 1.946 178.469 176.600 -0.130 0.000 0.991 252 E CA 0.772 57.099 56.400 -0.123 0.000 0.799 252 E CB -0.009 29.665 29.700 -0.044 0.000 0.748 252 E HN 0.153 nan 8.360 nan 0.000 0.449 253 N N 0.481 119.219 118.700 0.063 0.000 2.188 253 N HA -0.140 5.232 4.740 1.053 0.000 0.184 253 N C 2.092 177.697 175.510 0.158 0.000 1.018 253 N CA 0.886 54.055 53.050 0.198 0.000 0.858 253 N CB -0.050 38.554 38.487 0.194 0.000 0.989 253 N HN 0.233 nan 8.380 nan 0.000 0.426 254 I N 1.230 121.851 120.570 0.085 0.000 2.163 254 I HA -0.268 4.534 4.170 1.053 0.000 0.243 254 I C 2.495 178.663 176.117 0.085 0.000 1.085 254 I CA 1.091 62.446 61.300 0.092 0.000 1.347 254 I CB -0.179 37.855 38.000 0.055 0.000 1.044 254 I HN 0.131 nan 8.210 nan 0.000 0.408 255 R N -0.364 120.127 120.500 -0.015 0.000 2.091 255 R HA -0.202 4.770 4.340 1.053 0.000 0.238 255 R C 2.345 178.670 176.300 0.041 0.000 1.136 255 R CA 1.562 57.631 56.100 -0.052 0.000 0.959 255 R CB -0.522 29.669 30.300 -0.181 0.000 0.856 255 R HN 0.303 nan 8.270 nan 0.000 0.437 256 Y N 1.291 121.663 120.300 0.119 0.000 2.224 256 Y HA -0.168 5.014 4.550 1.053 0.000 0.289 256 Y C 2.590 178.604 175.900 0.190 0.000 1.146 256 Y CA 0.917 59.100 58.100 0.139 0.000 1.182 256 Y CB -0.338 38.195 38.460 0.123 0.000 0.983 256 Y HN 0.035 nan 8.280 nan 0.000 0.524 257 Q N -0.142 119.886 119.800 0.379 0.000 2.119 257 Q HA -0.102 4.869 4.340 1.053 0.000 0.201 257 Q C 2.466 178.763 176.000 0.494 0.000 0.972 257 Q CA 1.215 57.293 55.803 0.458 0.000 0.847 257 Q CB -0.478 28.505 28.738 0.409 0.000 0.903 257 Q HN 0.539 nan 8.270 nan 0.000 0.433 258 I N 0.546 121.304 120.570 0.313 0.000 2.179 258 I HA -0.276 4.526 4.170 1.053 0.000 0.242 258 I C 2.323 178.524 176.117 0.139 0.000 1.088 258 I CA 1.055 62.459 61.300 0.173 0.000 1.357 258 I CB -0.355 37.624 38.000 -0.035 0.000 1.051 258 I HN 0.103 nan 8.210 nan 0.000 0.409 259 I N 0.386 121.075 120.570 0.199 0.000 2.208 259 I HA -0.300 4.502 4.170 1.053 0.000 0.245 259 I C 2.586 178.876 176.117 0.288 0.000 1.097 259 I CA 1.641 63.102 61.300 0.269 0.000 1.363 259 I CB -0.606 37.589 38.000 0.324 0.000 1.051 259 I HN 0.261 nan 8.210 nan 0.000 0.413 260 T N 0.729 115.451 114.554 0.279 0.000 2.652 260 T HA -0.179 4.803 4.350 1.053 0.000 0.267 260 T C 1.641 176.407 174.700 0.110 0.000 1.039 260 T CA 1.671 63.870 62.100 0.165 0.000 1.153 260 T CB -0.407 68.548 68.868 0.144 0.000 0.863 260 T HN 0.145 nan 8.240 nan 0.000 0.428 261 F N 0.825 120.906 119.950 0.219 0.000 2.259 261 F HA 0.151 5.309 4.527 1.052 0.000 0.298 261 F C 2.070 177.996 175.800 0.210 0.000 1.088 261 F CA 0.533 58.677 58.000 0.239 0.000 1.358 261 F CB -0.496 38.716 39.000 0.355 0.000 1.040 261 F HN 0.076 nan 8.300 nan 0.000 0.505 262 L N -0.645 120.746 121.223 0.280 0.000 2.093 262 L HA -0.203 4.768 4.340 1.053 0.000 0.208 262 L C 2.162 179.213 176.870 0.301 0.000 1.085 262 L CA 1.159 56.079 54.840 0.133 0.000 0.755 262 L CB -0.469 41.482 42.059 -0.181 0.000 0.904 262 L HN 0.160 nan 8.230 nan 0.000 0.435 263 I N -0.555 120.194 120.570 0.299 0.000 2.260 263 I HA -0.137 4.665 4.170 1.053 0.000 0.237 263 I C 2.732 178.878 176.117 0.047 0.000 1.075 263 I CA 0.950 62.397 61.300 0.245 0.000 1.376 263 I CB -0.475 37.633 38.000 0.180 0.000 1.107 263 I HN 0.089 nan 8.210 nan 0.000 0.420 264 A N 0.928 123.732 122.820 -0.028 0.000 2.019 264 A HA -0.109 4.843 4.320 1.053 0.000 0.219 264 A C 2.216 179.814 177.584 0.023 0.000 1.164 264 A CA 1.767 53.763 52.037 -0.070 0.000 0.644 264 A CB -1.311 17.649 19.000 -0.067 0.000 0.805 264 A HN 0.520 nan 8.150 nan 0.000 0.449 265 G N -1.760 107.095 108.800 0.091 0.000 2.848 265 G HA2 0.067 4.659 3.960 1.053 0.000 0.208 265 G HA3 0.067 4.659 3.960 1.053 0.000 0.208 265 G C 1.044 176.084 174.900 0.233 0.000 1.152 265 G CA 1.222 46.417 45.100 0.158 0.000 0.789 265 G HN 0.883 nan 8.290 nan 0.000 0.531 266 H N -1.587 117.550 119.070 0.111 0.000 3.051 266 H HA 0.073 5.260 4.556 1.052 0.000 0.218 266 H C 1.758 177.142 175.328 0.094 0.000 0.898 266 H CA 0.795 56.909 56.048 0.110 0.000 0.989 266 H CB -0.132 29.659 29.762 0.048 0.000 1.343 266 H HN 0.233 nan 8.280 nan 0.000 0.499 267 E N 2.638 122.239 120.200 -0.998 0.000 2.038 267 E HA -0.146 4.836 4.350 1.053 0.000 0.195 267 E C 2.096 178.585 176.600 -0.186 0.000 1.000 267 E CA 3.427 59.430 56.400 -0.662 0.000 0.803 267 E CB -0.574 28.843 29.700 -0.471 0.000 0.750 267 E HN 0.568 nan 8.360 nan 0.000 0.448 268 T N -2.823 111.682 114.554 -0.082 0.000 2.962 268 T HA -0.070 4.912 4.350 1.053 0.000 0.270 268 T C 1.905 176.671 174.700 0.110 0.000 1.088 268 T CA 1.485 63.610 62.100 0.041 0.000 1.127 268 T CB -0.679 68.231 68.868 0.069 0.000 0.883 268 T HN 0.100 nan 8.240 nan 0.000 0.493 269 T N 1.694 116.322 114.554 0.122 0.000 2.942 269 T HA -0.014 4.968 4.350 1.053 0.000 0.265 269 T C 2.278 177.076 174.700 0.163 0.000 1.062 269 T CA 1.180 63.391 62.100 0.184 0.000 1.139 269 T CB -0.433 68.576 68.868 0.235 0.000 0.883 269 T HN 0.539 nan 8.240 nan 0.000 0.468 270 S N 0.982 116.755 115.700 0.121 0.000 2.356 270 S HA -0.038 5.064 4.470 1.053 0.000 0.223 270 S C 2.426 177.089 174.600 0.106 0.000 1.032 270 S CA 1.705 59.975 58.200 0.116 0.000 1.005 270 S CB -0.891 62.367 63.200 0.098 0.000 0.867 270 S HN 0.543 nan 8.310 nan 0.000 0.449 271 G N 1.905 110.766 108.800 0.102 0.000 2.446 271 G HA2 -0.178 4.414 3.960 1.053 0.000 0.217 271 G HA3 -0.178 4.414 3.960 1.053 0.000 0.217 271 G C 1.407 176.480 174.900 0.289 0.000 1.168 271 G CA 1.193 46.374 45.100 0.135 0.000 0.771 271 G HN 0.530 nan 8.290 nan 0.000 0.551 272 L N 0.530 121.930 121.223 0.295 0.000 1.989 272 L HA 0.026 4.998 4.340 1.053 0.000 0.211 272 L C 2.714 179.767 176.870 0.306 0.000 1.071 272 L CA 1.554 56.593 54.840 0.332 0.000 0.749 272 L CB -0.703 41.508 42.059 0.253 0.000 0.890 272 L HN 0.227 nan 8.230 nan 0.000 0.431 273 L N -0.982 120.378 121.223 0.228 0.000 2.046 273 L HA -0.217 4.755 4.340 1.053 0.000 0.208 273 L C 2.486 179.477 176.870 0.202 0.000 1.077 273 L CA 1.472 56.433 54.840 0.202 0.000 0.747 273 L CB -0.605 41.555 42.059 0.168 0.000 0.896 273 L HN 0.287 nan 8.230 nan 0.000 0.432 274 S N -0.550 115.244 115.700 0.157 0.000 2.356 274 S HA -0.133 4.969 4.470 1.053 0.000 0.223 274 S C 1.768 176.420 174.600 0.087 0.000 1.032 274 S CA 1.287 59.555 58.200 0.114 0.000 1.005 274 S CB -0.364 62.805 63.200 -0.052 0.000 0.867 274 S HN 0.217 nan 8.310 nan 0.000 0.449 275 F N 1.932 121.943 119.950 0.103 0.000 2.186 275 F HA -0.003 5.151 4.527 1.044 0.000 0.299 275 F C 2.546 178.464 175.800 0.197 0.000 1.090 275 F CA 0.611 58.653 58.000 0.070 0.000 1.307 275 F CB -0.909 38.218 39.000 0.212 0.000 1.019 275 F HN 0.168 nan 8.300 nan 0.000 0.489 276 A N -0.231 122.849 122.820 0.433 0.000 1.877 276 A HA -0.175 4.777 4.320 1.053 0.000 0.216 276 A C 2.120 179.824 177.584 0.200 0.000 1.186 276 A CA 1.589 53.833 52.037 0.345 0.000 0.620 276 A CB -1.110 18.067 19.000 0.295 0.000 0.822 276 A HN 0.329 nan 8.150 nan 0.000 0.443 277 L N -1.537 119.799 121.223 0.188 0.000 2.083 277 L HA -0.124 4.848 4.340 1.053 0.000 0.209 277 L C 2.282 179.241 176.870 0.148 0.000 1.083 277 L CA 2.276 57.193 54.840 0.128 0.000 0.752 277 L CB -0.942 41.192 42.059 0.125 0.000 0.899 277 L HN 0.552 nan 8.230 nan 0.000 0.433 278 Y N -0.655 119.592 120.300 -0.087 0.000 2.097 278 Y HA -0.310 4.874 4.550 1.057 0.000 0.282 278 Y C 2.153 177.818 175.900 -0.391 0.000 1.152 278 Y CA 2.041 59.780 58.100 -0.602 0.000 1.136 278 Y CB -0.659 37.191 38.460 -1.015 0.000 0.975 278 Y HN 0.186 nan 8.280 nan 0.000 0.498 279 F N -0.023 119.701 119.950 -0.377 0.000 2.171 279 F HA -0.189 4.964 4.527 1.043 0.000 0.300 279 F C 2.249 177.688 175.800 -0.601 0.000 1.090 279 F CA 1.295 58.843 58.000 -0.753 0.000 1.293 279 F CB -0.845 37.259 39.000 -1.493 0.000 1.013 279 F HN 0.084 nan 8.300 nan 0.000 0.486 280 L N -0.211 120.914 121.223 -0.164 0.000 2.017 280 L HA -0.188 4.783 4.340 1.053 0.000 0.208 280 L C 2.545 179.403 176.870 -0.020 0.000 1.073 280 L CA 1.422 56.257 54.840 -0.010 0.000 0.745 280 L CB -0.936 41.160 42.059 0.062 0.000 0.894 280 L HN 0.145 nan 8.230 nan 0.000 0.432 281 V N -3.427 116.450 119.914 -0.062 0.000 2.759 281 V HA -0.127 4.624 4.120 1.053 0.000 0.256 281 V C 2.110 178.148 176.094 -0.092 0.000 1.080 281 V CA 1.262 63.550 62.300 -0.019 0.000 1.101 281 V CB -0.613 31.253 31.823 0.072 0.000 0.698 281 V HN 0.310 nan 8.190 nan 0.000 0.477 282 K N 1.072 121.330 120.400 -0.236 0.000 2.426 282 K HA 0.205 5.156 4.320 1.053 0.000 0.193 282 K C 0.237 176.797 176.600 -0.067 0.000 1.028 282 K CA 0.220 56.381 56.287 -0.210 0.000 1.047 282 K CB -0.168 32.088 32.500 -0.406 0.000 0.821 282 K HN 0.573 nan 8.250 nan 0.000 0.513 283 N N 1.039 119.728 118.700 -0.018 0.000 2.750 283 N HA 0.142 5.514 4.740 1.053 0.000 0.253 283 N C -2.418 173.130 175.510 0.063 0.000 1.408 283 N CA -1.164 51.928 53.050 0.069 0.000 0.780 283 N CB 1.827 40.434 38.487 0.201 0.000 1.191 283 N HN -0.201 nan 8.380 nan 0.000 0.511 284 P HA -0.190 nan 4.420 nan 0.000 0.216 284 P C 1.193 178.495 177.300 0.003 0.000 1.154 284 P CA 1.466 64.534 63.100 -0.052 0.000 0.865 284 P CB 0.251 31.852 31.700 -0.165 0.000 0.789 285 H N -1.417 117.714 119.070 0.101 0.000 2.389 285 H HA -0.016 5.164 4.556 1.039 0.000 0.299 285 H C 1.976 177.374 175.328 0.118 0.000 1.081 285 H CA 0.990 57.093 56.048 0.091 0.000 1.345 285 H CB -1.000 28.810 29.762 0.081 0.000 1.393 285 H HN 0.007 nan 8.280 nan 0.000 0.520 286 V N 1.229 121.321 119.914 0.297 0.000 2.453 286 V HA -0.177 4.575 4.120 1.053 0.000 0.247 286 V C 2.616 178.900 176.094 0.316 0.000 1.048 286 V CA 1.125 63.637 62.300 0.353 0.000 1.049 286 V CB -0.616 31.482 31.823 0.458 0.000 0.672 286 V HN 0.196 nan 8.190 nan 0.000 0.457 287 L N 0.254 121.621 121.223 0.241 0.000 2.046 287 L HA -0.195 4.777 4.340 1.053 0.000 0.208 287 L C 2.405 179.382 176.870 0.178 0.000 1.077 287 L CA 2.127 57.094 54.840 0.211 0.000 0.747 287 L CB -0.915 41.245 42.059 0.170 0.000 0.896 287 L HN 0.376 nan 8.230 nan 0.000 0.432 288 Q N -0.598 119.290 119.800 0.147 0.000 2.084 288 Q HA -0.251 4.721 4.340 1.053 0.000 0.202 288 Q C 2.236 178.265 176.000 0.048 0.000 0.978 288 Q CA 1.947 57.813 55.803 0.106 0.000 0.844 288 Q CB -0.017 28.791 28.738 0.117 0.000 0.898 288 Q HN 0.543 nan 8.270 nan 0.000 0.426 289 K N -0.351 120.047 120.400 -0.004 0.000 2.026 289 K HA -0.136 4.816 4.320 1.053 0.000 0.208 289 K C 2.057 178.550 176.600 -0.178 0.000 1.048 289 K CA 1.147 57.298 56.287 -0.225 0.000 0.929 289 K CB -0.167 31.982 32.500 -0.585 0.000 0.713 289 K HN 0.229 nan 8.250 nan 0.000 0.439 290 A N 1.373 124.233 122.820 0.068 0.000 1.898 290 A HA -0.091 4.861 4.320 1.053 0.000 0.216 290 A C 2.338 180.018 177.584 0.160 0.000 1.181 290 A CA 1.782 53.967 52.037 0.247 0.000 0.620 290 A CB -0.605 18.620 19.000 0.374 0.000 0.819 290 A HN 0.341 nan 8.150 nan 0.000 0.442 291 A N -0.578 122.326 122.820 0.141 0.000 1.930 291 A HA -0.152 4.799 4.320 1.053 0.000 0.217 291 A C 2.063 179.689 177.584 0.070 0.000 1.175 291 A CA 1.743 53.856 52.037 0.126 0.000 0.627 291 A CB -0.411 18.674 19.000 0.141 0.000 0.815 291 A HN 0.514 nan 8.150 nan 0.000 0.443 292 E N 0.277 120.499 120.200 0.037 0.000 2.077 292 E HA -0.229 4.753 4.350 1.053 0.000 0.193 292 E C 1.935 178.542 176.600 0.011 0.000 0.989 292 E CA 1.579 57.985 56.400 0.009 0.000 0.800 292 E CB -0.242 29.445 29.700 -0.021 0.000 0.746 292 E HN 0.779 nan 8.360 nan 0.000 0.452 293 E N -0.116 120.096 120.200 0.019 0.000 2.047 293 E HA -0.151 4.831 4.350 1.053 0.000 0.191 293 E C 2.006 178.638 176.600 0.053 0.000 0.987 293 E CA 1.028 57.452 56.400 0.041 0.000 0.799 293 E CB -0.132 29.618 29.700 0.083 0.000 0.752 293 E HN 0.256 nan 8.360 nan 0.000 0.449 294 A N 1.291 124.154 122.820 0.071 0.000 1.908 294 A HA -0.159 4.793 4.320 1.053 0.000 0.218 294 A C 2.396 179.993 177.584 0.022 0.000 1.181 294 A CA 2.019 54.093 52.037 0.062 0.000 0.627 294 A CB -0.821 18.233 19.000 0.090 0.000 0.818 294 A HN 0.426 nan 8.150 nan 0.000 0.445 295 A N -0.498 122.328 122.820 0.010 0.000 1.930 295 A HA -0.129 4.823 4.320 1.053 0.000 0.217 295 A C 2.242 179.819 177.584 -0.011 0.000 1.175 295 A CA 1.738 53.764 52.037 -0.019 0.000 0.627 295 A CB -0.434 18.554 19.000 -0.019 0.000 0.815 295 A HN 0.576 nan 8.150 nan 0.000 0.443 296 R N -0.668 119.833 120.500 0.002 0.000 2.090 296 R HA -0.034 4.938 4.340 1.053 0.000 0.228 296 R C 1.713 178.019 176.300 0.010 0.000 1.110 296 R CA 1.665 57.767 56.100 0.004 0.000 0.973 296 R CB -0.206 30.098 30.300 0.006 0.000 0.869 296 R HN 0.282 nan 8.270 nan 0.000 0.440 297 V N 0.957 120.881 119.914 0.018 0.000 2.500 297 V HA -0.014 4.737 4.120 1.053 0.000 0.243 297 V C 1.235 177.342 176.094 0.022 0.000 1.039 297 V CA 0.843 63.156 62.300 0.023 0.000 1.053 297 V CB -0.018 31.826 31.823 0.034 0.000 0.695 297 V HN 0.233 nan 8.190 nan 0.000 0.463 298 L N 2.177 123.411 121.223 0.019 0.000 2.423 298 L HA 0.131 5.103 4.340 1.053 0.000 0.249 298 L C 1.295 178.169 176.870 0.006 0.000 1.276 298 L CA -0.113 54.740 54.840 0.021 0.000 1.199 298 L CB 0.411 42.483 42.059 0.023 0.000 1.407 298 L HN 0.293 nan 8.230 nan 0.000 0.410 299 V N -3.712 116.209 119.914 0.012 0.000 3.461 299 V HA 0.095 4.847 4.120 1.053 0.000 0.267 299 V C 0.649 176.750 176.094 0.013 0.000 1.186 299 V CA 0.455 62.759 62.300 0.006 0.000 1.154 299 V CB -0.399 31.428 31.823 0.007 0.000 0.802 299 V HN 0.410 nan 8.190 nan 0.000 0.474 300 D N 0.693 121.109 120.400 0.027 0.000 2.326 300 D HA 0.381 5.653 4.640 1.053 0.000 0.251 300 D C -1.828 174.501 176.300 0.048 0.000 1.023 300 D CA -1.945 52.077 54.000 0.036 0.000 0.966 300 D CB 1.541 42.368 40.800 0.044 0.000 1.156 300 D HN -0.028 nan 8.370 nan 0.000 0.494 301 P HA -0.114 nan 4.420 nan 0.000 0.217 301 P C 0.086 177.437 177.300 0.084 0.000 1.148 301 P CA 1.179 64.317 63.100 0.063 0.000 0.828 301 P CB 0.293 32.019 31.700 0.044 0.000 0.783 302 V N -7.147 112.815 119.914 0.079 0.000 2.925 302 V HA 0.632 5.384 4.120 1.053 0.000 0.311 302 V C -3.041 173.122 176.094 0.115 0.000 1.104 302 V CA -3.158 59.197 62.300 0.091 0.000 0.954 302 V CB 1.613 33.480 31.823 0.072 0.000 1.022 302 V HN -0.309 nan 8.190 nan 0.000 0.427 303 P HA 0.362 nan 4.420 nan 0.000 0.275 303 P C -0.162 177.312 177.300 0.289 0.000 1.227 303 P CA 0.128 63.333 63.100 0.174 0.000 0.781 303 P CB 0.818 32.614 31.700 0.161 0.000 0.906 304 S N 1.929 117.728 115.700 0.164 0.000 2.693 304 S HA 0.215 5.317 4.470 1.053 0.000 0.276 304 S C 0.861 175.374 174.600 -0.144 0.000 1.192 304 S CA -0.364 57.870 58.200 0.056 0.000 0.994 304 S CB 0.314 63.534 63.200 0.033 0.000 1.012 304 S HN 0.472 nan 8.310 nan 0.000 0.550 305 Y N 2.188 122.108 120.300 -0.633 0.000 2.181 305 Y HA -0.162 5.025 4.550 1.061 0.000 0.288 305 Y C 2.417 178.267 175.900 -0.083 0.000 1.146 305 Y CA 2.298 60.092 58.100 -0.511 0.000 1.164 305 Y CB -0.325 37.870 38.460 -0.442 0.000 0.982 305 Y HN 0.867 nan 8.280 nan 0.000 0.515 306 K N -0.297 120.148 120.400 0.075 0.000 2.097 306 K HA -0.224 4.728 4.320 1.053 0.000 0.206 306 K C 1.913 178.508 176.600 -0.007 0.000 1.049 306 K CA 1.885 58.199 56.287 0.044 0.000 0.933 306 K CB -0.553 31.992 32.500 0.074 0.000 0.717 306 K HN 0.429 nan 8.250 nan 0.000 0.442 307 Q N 1.028 120.830 119.800 0.003 0.000 2.124 307 Q HA -0.082 4.889 4.340 1.053 0.000 0.202 307 Q C 2.231 178.228 176.000 -0.006 0.000 0.977 307 Q CA 1.467 57.277 55.803 0.012 0.000 0.850 307 Q CB -0.070 28.689 28.738 0.035 0.000 0.901 307 Q HN 0.164 nan 8.270 nan 0.000 0.429 308 V N 1.174 121.067 119.914 -0.034 0.000 2.427 308 V HA -0.227 4.525 4.120 1.053 0.000 0.248 308 V C 1.988 178.028 176.094 -0.091 0.000 1.051 308 V CA 1.447 63.695 62.300 -0.087 0.000 1.048 308 V CB -0.358 31.334 31.823 -0.218 0.000 0.666 308 V HN 0.251 nan 8.190 nan 0.000 0.456 309 K N -0.063 120.271 120.400 -0.109 0.000 2.283 309 K HA -0.119 4.833 4.320 1.053 0.000 0.202 309 K C 2.020 178.611 176.600 -0.015 0.000 1.048 309 K CA 1.004 57.248 56.287 -0.072 0.000 0.948 309 K CB -0.218 32.222 32.500 -0.100 0.000 0.742 309 K HN 0.563 nan 8.250 nan 0.000 0.458 310 Q N 0.090 119.888 119.800 -0.004 0.000 2.331 310 Q HA 0.081 5.053 4.340 1.053 0.000 0.203 310 Q C 0.549 176.571 176.000 0.037 0.000 0.944 310 Q CA 0.162 55.978 55.803 0.021 0.000 0.892 310 Q CB 0.177 28.929 28.738 0.023 0.000 0.983 310 Q HN 0.239 nan 8.270 nan 0.000 0.482 311 L N 2.348 123.591 121.223 0.033 0.000 2.436 311 L HA -0.010 4.961 4.340 1.053 0.000 0.244 311 L C 1.448 178.363 176.870 0.075 0.000 1.396 311 L CA -0.271 54.605 54.840 0.060 0.000 1.217 311 L CB -0.157 41.932 42.059 0.050 0.000 1.420 311 L HN 0.013 nan 8.230 nan 0.000 0.434 312 K N 1.289 121.741 120.400 0.088 0.000 2.032 312 K HA -0.264 4.688 4.320 1.053 0.000 0.209 312 K C 1.873 178.537 176.600 0.108 0.000 1.048 312 K CA 1.939 58.280 56.287 0.090 0.000 0.927 312 K CB -0.320 32.238 32.500 0.096 0.000 0.712 312 K HN 0.383 nan 8.250 nan 0.000 0.441 313 Y N 0.146 120.475 120.300 0.048 0.000 2.242 313 Y HA -0.129 4.520 4.550 0.164 0.000 0.291 313 Y C 1.841 177.783 175.900 0.070 0.000 1.137 313 Y CA 1.406 59.541 58.100 0.058 0.000 1.181 313 Y CB -0.021 38.476 38.460 0.061 0.000 0.989 313 Y HN -0.094 nan 8.280 nan 0.000 0.527 314 V N -0.437 119.581 119.914 0.174 0.000 2.407 314 V HA -0.288 4.464 4.120 1.053 0.000 0.248 314 V C 2.546 178.662 176.094 0.037 0.000 1.055 314 V CA 1.926 64.300 62.300 0.123 0.000 1.049 314 V CB -1.474 30.426 31.823 0.128 0.000 0.662 314 V HN 0.608 nan 8.190 nan 0.000 0.455 315 G N -0.761 108.049 108.800 0.018 0.000 2.422 315 G HA2 -0.255 4.337 3.960 1.053 0.000 0.218 315 G HA3 -0.255 4.337 3.960 1.053 0.000 0.218 315 G C 1.612 176.460 174.900 -0.086 0.000 1.146 315 G CA 0.996 46.093 45.100 -0.005 0.000 0.769 315 G HN 0.449 nan 8.290 nan 0.000 0.547 316 M N -0.065 119.440 119.600 -0.158 0.000 2.175 316 M HA 0.003 5.115 4.480 1.053 0.000 0.264 316 M C 2.632 178.741 176.300 -0.318 0.000 1.063 316 M CA 0.641 55.787 55.300 -0.257 0.000 1.119 316 M CB -0.173 32.238 32.600 -0.315 0.000 1.377 316 M HN 0.085 nan 8.290 nan 0.000 0.415 317 V N 0.833 120.590 119.914 -0.261 0.000 2.343 317 V HA -0.257 4.495 4.120 1.053 0.000 0.247 317 V C 2.249 178.396 176.094 0.087 0.000 1.051 317 V CA 1.684 63.961 62.300 -0.038 0.000 1.036 317 V CB -0.538 31.369 31.823 0.141 0.000 0.654 317 V HN 0.452 nan 8.190 nan 0.000 0.451 318 L N -0.068 121.182 121.223 0.044 0.000 2.056 318 L HA -0.151 4.821 4.340 1.053 0.000 0.207 318 L C 2.431 179.295 176.870 -0.010 0.000 1.078 318 L CA 1.406 56.301 54.840 0.091 0.000 0.749 318 L CB -0.718 41.404 42.059 0.106 0.000 0.901 318 L HN 0.360 nan 8.230 nan 0.000 0.433 319 N N -0.081 118.476 118.700 -0.238 0.000 2.188 319 N HA -0.207 5.165 4.740 1.053 0.000 0.184 319 N C 1.841 176.911 175.510 -0.734 0.000 1.018 319 N CA 1.120 53.835 53.050 -0.558 0.000 0.858 319 N CB -0.064 37.669 38.487 -1.257 0.000 0.989 319 N HN 0.287 nan 8.380 nan 0.000 0.426 320 E N 0.959 120.802 120.200 -0.595 0.000 2.150 320 E HA 0.028 5.010 4.350 1.053 0.000 0.193 320 E C 1.687 178.220 176.600 -0.111 0.000 0.985 320 E CA 1.031 57.193 56.400 -0.397 0.000 0.814 320 E CB -0.202 29.066 29.700 -0.720 0.000 0.752 320 E HN 0.299 nan 8.360 nan 0.000 0.466 321 A N 0.241 123.171 122.820 0.182 0.000 1.929 321 A HA -0.047 4.905 4.320 1.053 0.000 0.216 321 A C 2.187 179.887 177.584 0.193 0.000 1.176 321 A CA 1.026 53.292 52.037 0.383 0.000 0.628 321 A CB -0.535 18.777 19.000 0.519 0.000 0.816 321 A HN 0.336 nan 8.150 nan 0.000 0.444 322 L N -1.123 120.169 121.223 0.116 0.000 2.217 322 L HA -0.103 4.869 4.340 1.053 0.000 0.211 322 L C 2.713 179.660 176.870 0.129 0.000 1.107 322 L CA 1.186 56.076 54.840 0.083 0.000 0.783 322 L CB -0.386 41.700 42.059 0.044 0.000 0.919 322 L HN 0.466 nan 8.230 nan 0.000 0.442 323 R N 0.657 121.213 120.500 0.094 0.000 2.062 323 R HA -0.138 4.834 4.340 1.053 0.000 0.231 323 R C 2.319 178.571 176.300 -0.081 0.000 1.136 323 R CA 1.388 57.460 56.100 -0.047 0.000 0.948 323 R CB -0.160 29.956 30.300 -0.307 0.000 0.845 323 R HN 0.259 nan 8.270 nan 0.000 0.430 324 L N -1.248 119.840 121.223 -0.225 0.000 2.056 324 L HA -0.083 4.889 4.340 1.053 0.000 0.207 324 L C 0.485 176.834 176.870 -0.867 0.000 1.078 324 L CA 1.001 55.551 54.840 -0.483 0.000 0.749 324 L CB -0.036 41.807 42.059 -0.360 0.000 0.901 324 L HN 0.278 nan 8.230 nan 0.000 0.433 325 W N 0.208 121.411 121.300 -0.162 0.000 2.104 325 W HA 0.275 5.562 4.660 1.044 0.000 0.291 325 W C -2.248 174.084 176.519 -0.313 0.000 0.936 325 W CA -1.788 55.296 57.345 -0.435 0.000 1.856 325 W CB 0.570 29.238 29.460 -1.321 0.000 2.036 325 W HN -0.203 nan 8.180 nan 0.000 0.393 326 P HA -0.016 nan 4.420 nan 0.000 0.266 326 P C 1.066 178.390 177.300 0.040 0.000 1.215 326 P CA 0.697 63.787 63.100 -0.016 0.000 0.763 326 P CB 1.231 32.886 31.700 -0.075 0.000 0.806 327 T N 0.215 114.808 114.554 0.064 0.000 3.072 327 T HA 0.078 5.059 4.350 1.053 0.000 0.266 327 T C 0.991 175.746 174.700 0.093 0.000 1.127 327 T CA 0.408 62.591 62.100 0.138 0.000 1.107 327 T CB -0.075 68.909 68.868 0.194 0.000 0.910 327 T HN 0.446 nan 8.240 nan 0.000 0.513 328 A N 3.041 125.893 122.820 0.053 0.000 2.786 328 A HA 0.575 5.526 4.320 1.053 0.000 0.346 328 A C -1.218 176.402 177.584 0.061 0.000 1.265 328 A CA -1.625 50.458 52.037 0.077 0.000 0.858 328 A CB 0.859 19.931 19.000 0.121 0.000 1.118 328 A HN 0.196 nan 8.150 nan 0.000 0.482 329 P HA 0.046 nan 4.420 nan 0.000 0.231 329 P C 0.370 177.667 177.300 -0.006 0.000 1.158 329 P CA 1.584 64.701 63.100 0.027 0.000 0.763 329 P CB 0.240 31.982 31.700 0.070 0.000 0.805 330 A N -0.536 122.302 122.820 0.031 0.000 2.612 330 A HA 0.690 5.641 4.320 1.053 0.000 0.293 330 A C -1.397 176.243 177.584 0.092 0.000 1.075 330 A CA -0.726 51.292 52.037 -0.032 0.000 0.680 330 A CB 0.780 19.746 19.000 -0.056 0.000 1.279 330 A HN 0.089 nan 8.150 nan 0.000 0.411 331 F N -0.862 119.015 119.950 -0.122 0.000 2.645 331 F HA 0.877 6.035 4.527 1.051 0.000 0.310 331 F C -0.293 175.401 175.800 -0.175 0.000 1.102 331 F CA -0.777 57.141 58.000 -0.137 0.000 0.952 331 F CB 1.513 40.421 39.000 -0.154 0.000 1.326 331 F HN 0.609 nan 8.300 nan 0.000 0.456 332 S N 1.784 117.512 115.700 0.047 0.000 2.532 332 S HA 0.902 6.004 4.470 1.053 0.000 0.301 332 S C -1.214 173.387 174.600 0.002 0.000 1.083 332 S CA -0.527 57.626 58.200 -0.079 0.000 1.025 332 S CB 1.138 64.281 63.200 -0.096 0.000 1.056 332 S HN 0.707 nan 8.310 nan 0.000 0.494 333 L N 3.190 124.387 121.223 -0.044 0.000 2.376 333 L HA 0.673 5.645 4.340 1.053 0.000 0.258 333 L C -1.415 175.528 176.870 0.121 0.000 1.013 333 L CA -1.118 53.723 54.840 0.002 0.000 0.822 333 L CB 2.057 44.053 42.059 -0.104 0.000 1.388 333 L HN 0.838 nan 8.230 nan 0.000 0.413 334 Y N -0.221 120.180 120.300 0.169 0.000 2.512 334 Y HA 0.860 6.041 4.550 1.053 0.000 0.348 334 Y C -0.360 175.703 175.900 0.272 0.000 0.990 334 Y CA -1.443 56.768 58.100 0.186 0.000 1.033 334 Y CB 1.460 40.004 38.460 0.139 0.000 1.259 334 Y HN 0.573 nan 8.280 nan 0.000 0.461 335 A N 3.723 126.747 122.820 0.339 0.000 2.451 335 A HA 0.257 5.209 4.320 1.053 0.000 0.266 335 A C 0.663 178.247 177.584 0.001 0.000 1.119 335 A CA -0.542 51.498 52.037 0.005 0.000 0.786 335 A CB 0.224 19.252 19.000 0.046 0.000 1.061 335 A HN 0.997 nan 8.150 nan 0.000 0.503 336 K N 0.815 121.080 120.400 -0.226 0.000 2.148 336 K HA -0.045 4.907 4.320 1.053 0.000 0.204 336 K C 0.291 176.863 176.600 -0.046 0.000 1.050 336 K CA 1.182 57.428 56.287 -0.069 0.000 0.942 336 K CB 0.090 32.493 32.500 -0.161 0.000 0.724 336 K HN 0.765 nan 8.250 nan 0.000 0.446 337 E N -0.056 120.068 120.200 -0.126 0.000 2.458 337 E HA 0.154 5.135 4.350 1.053 0.000 0.278 337 E C -1.412 175.130 176.600 -0.096 0.000 1.004 337 E CA -0.704 55.644 56.400 -0.087 0.000 0.823 337 E CB 0.929 30.575 29.700 -0.089 0.000 1.396 337 E HN -0.067 nan 8.360 nan 0.000 0.463 338 D N 0.936 121.302 120.400 -0.057 0.000 2.472 338 D HA 0.291 5.563 4.640 1.053 0.000 0.237 338 D C -0.039 176.225 176.300 -0.060 0.000 1.141 338 D CA 0.944 54.921 54.000 -0.039 0.000 0.875 338 D CB 0.780 41.568 40.800 -0.020 0.000 1.192 338 D HN 0.222 nan 8.370 nan 0.000 0.450 339 T N -0.148 114.384 114.554 -0.036 0.000 2.827 339 T HA 0.349 5.331 4.350 1.053 0.000 0.328 339 T C -1.684 173.040 174.700 0.040 0.000 1.598 339 T CA -0.670 61.411 62.100 -0.031 0.000 1.043 339 T CB 0.998 69.790 68.868 -0.126 0.000 1.447 339 T HN -0.010 nan 8.240 nan 0.000 0.491 340 V N 3.732 123.677 119.914 0.053 0.000 2.370 340 V HA 0.572 5.324 4.120 1.053 0.000 0.283 340 V C -0.122 176.046 176.094 0.124 0.000 1.023 340 V CA -0.776 61.572 62.300 0.080 0.000 0.857 340 V CB 1.219 33.065 31.823 0.038 0.000 0.985 340 V HN 0.787 nan 8.190 nan 0.000 0.443 341 L N 5.039 126.371 121.223 0.182 0.000 2.290 341 L HA 0.677 5.648 4.340 1.053 0.000 0.284 341 L C 1.160 178.144 176.870 0.190 0.000 1.078 341 L CA 1.292 56.257 54.840 0.208 0.000 0.815 341 L CB 0.789 42.979 42.059 0.219 0.000 1.162 341 L HN 0.946 nan 8.230 nan 0.000 0.435 342 G N 3.425 112.305 108.800 0.134 0.000 2.258 342 G HA2 -0.185 4.407 3.960 1.053 0.000 0.274 342 G HA3 -0.185 4.407 3.960 1.053 0.000 0.274 342 G C 1.020 175.936 174.900 0.028 0.000 1.021 342 G CA 0.631 45.791 45.100 0.100 0.000 0.798 342 G HN 1.937 nan 8.290 nan 0.000 0.507 343 G N -1.155 107.654 108.800 0.016 0.000 2.180 343 G HA2 -0.280 4.311 3.960 1.053 0.000 0.263 343 G HA3 -0.280 4.311 3.960 1.053 0.000 0.263 343 G C 0.659 175.496 174.900 -0.106 0.000 0.989 343 G CA 1.585 46.667 45.100 -0.029 0.000 0.692 343 G HN 1.082 nan 8.290 nan 0.000 0.526 344 E N -2.282 117.796 120.200 -0.204 0.000 2.576 344 E HA 0.188 5.170 4.350 1.053 0.000 0.214 344 E C -0.494 175.776 176.600 -0.549 0.000 0.859 344 E CA -0.162 55.970 56.400 -0.448 0.000 1.399 344 E CB 0.679 29.931 29.700 -0.747 0.000 1.374 344 E HN 0.450 nan 8.360 nan 0.000 0.718 345 Y N 2.012 122.328 120.300 0.028 0.000 2.478 345 Y HA 0.367 5.549 4.550 1.053 0.000 0.329 345 Y C -2.541 173.382 175.900 0.038 0.000 0.967 345 Y CA -3.209 54.909 58.100 0.030 0.000 1.255 345 Y CB 0.801 39.277 38.460 0.026 0.000 1.103 345 Y HN -0.131 nan 8.280 nan 0.000 0.497 346 P HA 0.206 nan 4.420 nan 0.000 0.276 346 P C -0.700 176.667 177.300 0.111 0.000 1.235 346 P CA 0.136 63.295 63.100 0.097 0.000 0.772 346 P CB 0.813 32.548 31.700 0.058 0.000 0.871 347 L N 2.542 123.826 121.223 0.101 0.000 2.354 347 L HA 0.479 5.451 4.340 1.053 0.000 0.269 347 L C 0.525 177.431 176.870 0.061 0.000 1.005 347 L CA -0.813 54.086 54.840 0.099 0.000 0.819 347 L CB 2.059 44.209 42.059 0.152 0.000 1.311 347 L HN 0.249 nan 8.230 nan 0.000 0.423 348 E N 1.386 121.618 120.200 0.053 0.000 2.242 348 E HA 0.214 5.196 4.350 1.053 0.000 0.275 348 E C -0.755 175.866 176.600 0.034 0.000 1.002 348 E CA -0.934 55.485 56.400 0.031 0.000 0.841 348 E CB 2.012 31.727 29.700 0.026 0.000 1.109 348 E HN 0.324 nan 8.360 nan 0.000 0.394 349 K N 0.829 121.237 120.400 0.014 0.000 2.504 349 K HA -0.111 4.841 4.320 1.053 0.000 0.278 349 K C 0.690 177.317 176.600 0.045 0.000 1.025 349 K CA 1.334 57.633 56.287 0.021 0.000 1.093 349 K CB -0.160 32.338 32.500 -0.002 0.000 0.873 349 K HN 0.765 nan 8.250 nan 0.000 0.483 350 G N 3.099 111.966 108.800 0.111 0.000 2.234 350 G HA2 -0.210 4.382 3.960 1.053 0.000 0.235 350 G HA3 -0.210 4.382 3.960 1.053 0.000 0.235 350 G C -0.374 174.597 174.900 0.118 0.000 0.997 350 G CA 0.110 45.263 45.100 0.088 0.000 0.623 350 G HN 0.737 nan 8.290 nan 0.000 0.514 351 D N 1.888 122.361 120.400 0.122 0.000 2.443 351 D HA 0.437 5.708 4.640 1.053 0.000 0.239 351 D C 0.776 177.161 176.300 0.142 0.000 1.136 351 D CA 0.522 54.585 54.000 0.106 0.000 0.879 351 D CB 0.671 41.529 40.800 0.096 0.000 1.195 351 D HN 0.595 nan 8.370 nan 0.000 0.443 352 E N 0.916 121.160 120.200 0.073 0.000 2.248 352 E HA 0.621 5.602 4.350 1.053 0.000 0.272 352 E C -0.415 176.133 176.600 -0.087 0.000 1.008 352 E CA -0.725 55.696 56.400 0.035 0.000 0.856 352 E CB 1.521 31.225 29.700 0.007 0.000 1.120 352 E HN 0.246 nan 8.360 nan 0.000 0.397 353 L N 1.774 122.900 121.223 -0.163 0.000 2.409 353 L HA 0.524 5.496 4.340 1.053 0.000 0.262 353 L C -0.823 175.799 176.870 -0.413 0.000 0.992 353 L CA -0.969 53.678 54.840 -0.322 0.000 0.817 353 L CB 1.671 43.508 42.059 -0.370 0.000 1.350 353 L HN 0.355 nan 8.230 nan 0.000 0.411 354 M N 2.730 121.972 119.600 -0.596 0.000 2.253 354 M HA 0.411 5.523 4.480 1.053 0.000 0.314 354 M C -0.801 175.151 176.300 -0.579 0.000 1.019 354 M CA -0.636 54.280 55.300 -0.639 0.000 0.932 354 M CB 2.117 34.109 32.600 -1.015 0.000 1.606 354 M HN 0.169 nan 8.290 nan 0.000 0.430 355 V N 5.063 124.594 119.914 -0.639 0.000 2.385 355 V HA 0.317 5.069 4.120 1.053 0.000 0.269 355 V C 0.284 176.099 176.094 -0.465 0.000 1.043 355 V CA -0.458 61.437 62.300 -0.675 0.000 0.906 355 V CB 1.118 32.186 31.823 -1.259 0.000 0.995 355 V HN 0.658 nan 8.190 nan 0.000 0.467 356 L N 6.495 127.556 121.223 -0.269 0.000 2.328 356 L HA 0.346 5.318 4.340 1.053 0.000 0.280 356 L C 1.312 178.054 176.870 -0.214 0.000 1.111 356 L CA -0.137 54.613 54.840 -0.150 0.000 0.909 356 L CB 0.720 42.762 42.059 -0.028 0.000 1.277 356 L HN 0.672 nan 8.230 nan 0.000 0.433 357 I N 3.277 123.687 120.570 -0.265 0.000 2.208 357 I HA -0.188 4.614 4.170 1.053 0.000 0.245 357 I C -0.497 175.319 176.117 -0.503 0.000 1.097 357 I CA 1.141 62.197 61.300 -0.405 0.000 1.363 357 I CB -1.106 36.675 38.000 -0.366 0.000 1.051 357 I HN 0.504 nan 8.210 nan 0.000 0.413 358 P HA -0.153 nan 4.420 nan 0.000 0.218 358 P C 1.589 178.744 177.300 -0.242 0.000 1.149 358 P CA 1.166 64.071 63.100 -0.325 0.000 0.817 358 P CB -0.010 31.508 31.700 -0.303 0.000 0.785 359 Q N -0.895 118.807 119.800 -0.164 0.000 2.083 359 Q HA -0.075 4.897 4.340 1.053 0.000 0.198 359 Q C 2.140 178.119 176.000 -0.034 0.000 0.969 359 Q CA 0.923 56.678 55.803 -0.081 0.000 0.838 359 Q CB -1.373 27.347 28.738 -0.031 0.000 0.900 359 Q HN 0.226 nan 8.270 nan 0.000 0.436 360 L N 0.730 121.917 121.223 -0.061 0.000 2.013 360 L HA -0.208 4.764 4.340 1.053 0.000 0.212 360 L C 1.839 178.860 176.870 0.251 0.000 1.073 360 L CA 1.971 56.846 54.840 0.058 0.000 0.753 360 L CB -0.688 41.367 42.059 -0.006 0.000 0.890 360 L HN 0.325 nan 8.230 nan 0.000 0.432 361 H N -1.241 117.848 119.070 0.032 0.000 2.563 361 H HA 0.056 5.246 4.556 1.057 0.000 0.272 361 H C 1.027 176.151 175.328 -0.339 0.000 1.005 361 H CA 0.170 56.160 56.048 -0.098 0.000 1.171 361 H CB 0.145 29.798 29.762 -0.182 0.000 1.351 361 H HN 0.352 nan 8.280 nan 0.000 0.602 362 R N 0.693 121.177 120.500 -0.027 0.000 2.546 362 R HA 0.015 4.987 4.340 1.053 0.000 0.320 362 R C -0.360 175.996 176.300 0.093 0.000 1.021 362 R CA -0.210 55.855 56.100 -0.058 0.000 1.088 362 R CB 0.591 30.836 30.300 -0.091 0.000 1.278 362 R HN 0.107 nan 8.270 nan 0.000 0.557 363 D N 1.596 122.145 120.400 0.248 0.000 2.348 363 D HA 0.002 5.274 4.640 1.053 0.000 0.259 363 D C 0.490 176.952 176.300 0.270 0.000 1.296 363 D CA 0.344 54.486 54.000 0.237 0.000 0.931 363 D CB 0.880 41.823 40.800 0.238 0.000 1.067 363 D HN 0.006 nan 8.370 nan 0.000 0.503 364 K N 1.213 121.706 120.400 0.155 0.000 2.280 364 K HA -0.121 4.831 4.320 1.053 0.000 0.202 364 K C 1.872 178.522 176.600 0.083 0.000 1.047 364 K CA 1.384 57.747 56.287 0.127 0.000 0.942 364 K CB 0.031 32.576 32.500 0.075 0.000 0.739 364 K HN 0.511 nan 8.250 nan 0.000 0.457 365 T N -1.032 113.558 114.554 0.059 0.000 3.072 365 T HA -0.011 4.971 4.350 1.053 0.000 0.266 365 T C 1.628 176.302 174.700 -0.042 0.000 1.127 365 T CA 0.576 62.684 62.100 0.012 0.000 1.107 365 T CB 0.006 68.881 68.868 0.013 0.000 0.910 365 T HN -0.040 nan 8.240 nan 0.000 0.513 366 I N -1.260 119.270 120.570 -0.067 0.000 2.900 366 I HA 0.332 5.133 4.170 1.053 0.000 0.251 366 I C 1.055 176.927 176.117 -0.408 0.000 1.102 366 I CA -0.051 61.069 61.300 -0.299 0.000 1.457 366 I CB -0.776 36.937 38.000 -0.477 0.000 1.285 366 I HN 0.306 nan 8.210 nan 0.000 0.459 367 W N 1.047 122.308 121.300 -0.065 0.000 1.998 367 W HA 0.537 5.828 4.660 1.052 0.000 0.441 367 W C 1.307 177.782 176.519 -0.074 0.000 1.859 367 W CA -0.197 57.088 57.345 -0.100 0.000 2.071 367 W CB -0.683 28.713 29.460 -0.107 0.000 1.474 367 W HN -0.060 nan 8.180 nan 0.000 0.734 368 G N -0.269 108.622 108.800 0.151 0.000 2.531 368 G HA2 0.041 4.633 3.960 1.053 0.000 0.253 368 G HA3 0.041 4.633 3.960 1.053 0.000 0.253 368 G C 0.125 175.071 174.900 0.076 0.000 1.439 368 G CA -0.179 44.962 45.100 0.068 0.000 1.056 368 G HN 0.436 nan 8.290 nan 0.000 0.555 369 D N 0.130 120.557 120.400 0.045 0.000 2.323 369 D HA -0.038 5.234 4.640 1.053 0.000 0.209 369 D C 1.185 177.505 176.300 0.034 0.000 0.973 369 D CA 0.653 54.676 54.000 0.040 0.000 0.874 369 D CB 0.051 40.867 40.800 0.028 0.000 0.930 369 D HN 0.454 nan 8.370 nan 0.000 0.521 370 D N 0.857 121.275 120.400 0.030 0.000 2.663 370 D HA -0.074 5.198 4.640 1.053 0.000 0.243 370 D C 1.732 178.029 176.300 -0.005 0.000 1.218 370 D CA -0.079 53.931 54.000 0.017 0.000 0.846 370 D CB -0.513 40.295 40.800 0.014 0.000 1.014 370 D HN 0.092 nan 8.370 nan 0.000 0.476 371 V N -2.348 117.561 119.914 -0.009 0.000 2.720 371 V HA -0.174 4.578 4.120 1.053 0.000 0.256 371 V C 1.673 177.702 176.094 -0.108 0.000 1.082 371 V CA 1.187 63.440 62.300 -0.079 0.000 1.101 371 V CB -0.478 31.299 31.823 -0.076 0.000 0.693 371 V HN 0.075 nan 8.190 nan 0.000 0.479 372 E N 0.585 120.760 120.200 -0.042 0.000 2.435 372 E HA 0.098 5.080 4.350 1.053 0.000 0.195 372 E C 0.675 177.292 176.600 0.028 0.000 1.029 372 E CA 0.090 56.486 56.400 -0.007 0.000 0.865 372 E CB 0.098 29.823 29.700 0.041 0.000 0.833 372 E HN 0.797 nan 8.360 nan 0.000 0.510 373 E N 0.372 120.576 120.200 0.007 0.000 2.366 373 E HA 0.098 5.080 4.350 1.053 0.000 0.266 373 E C -0.695 175.898 176.600 -0.011 0.000 1.051 373 E CA -0.399 56.025 56.400 0.040 0.000 0.884 373 E CB 0.692 30.410 29.700 0.029 0.000 1.006 373 E HN -0.093 nan 8.360 nan 0.000 0.417 374 F N 3.551 123.435 119.950 -0.110 0.000 2.368 374 F HA 0.200 5.310 4.527 0.971 0.000 0.362 374 F C -0.001 175.746 175.800 -0.089 0.000 1.137 374 F CA -0.278 57.589 58.000 -0.222 0.000 1.161 374 F CB 0.201 39.045 39.000 -0.260 0.000 1.265 374 F HN 0.198 nan 8.300 nan 0.000 0.530 375 R N 7.906 128.122 120.500 -0.474 0.000 2.487 375 R HA 0.345 5.317 4.340 1.053 0.000 0.288 375 R C -2.322 173.755 176.300 -0.372 0.000 1.394 375 R CA -1.699 54.223 56.100 -0.297 0.000 1.155 375 R CB 1.136 31.360 30.300 -0.126 0.000 1.156 375 R HN 0.287 nan 8.270 nan 0.000 0.553 376 P HA -0.175 nan 4.420 nan 0.000 0.217 376 P C 0.196 177.396 177.300 -0.166 0.000 1.148 376 P CA 1.160 64.027 63.100 -0.387 0.000 0.828 376 P CB 0.368 31.721 31.700 -0.579 0.000 0.783 377 E N -0.788 119.360 120.200 -0.087 0.000 2.333 377 E HA -0.175 4.807 4.350 1.053 0.000 0.200 377 E C 1.848 178.406 176.600 -0.071 0.000 1.010 377 E CA 0.770 57.160 56.400 -0.017 0.000 0.841 377 E CB -0.622 29.098 29.700 0.034 0.000 0.757 377 E HN 0.283 nan 8.360 nan 0.000 0.508 378 R N -0.681 119.737 120.500 -0.136 0.000 2.152 378 R HA -0.083 4.889 4.340 1.053 0.000 0.232 378 R C 0.599 176.622 176.300 -0.462 0.000 1.117 378 R CA 0.879 56.810 56.100 -0.281 0.000 0.981 378 R CB -0.118 29.951 30.300 -0.385 0.000 0.870 378 R HN 0.208 nan 8.270 nan 0.000 0.451 379 F N -0.255 119.605 119.950 -0.151 0.000 2.750 379 F HA 0.153 5.307 4.527 1.044 0.000 0.297 379 F C 1.562 177.298 175.800 -0.107 0.000 1.138 379 F CA -0.369 57.538 58.000 -0.155 0.000 1.346 379 F CB 0.452 39.316 39.000 -0.227 0.000 0.965 379 F HN -0.116 nan 8.300 nan 0.000 0.514 380 E N 1.452 121.665 120.200 0.020 0.000 2.153 380 E HA -0.134 4.848 4.350 1.053 0.000 0.194 380 E C -0.085 176.533 176.600 0.029 0.000 0.988 380 E CA 1.300 57.720 56.400 0.032 0.000 0.811 380 E CB -0.085 29.627 29.700 0.020 0.000 0.746 380 E HN 0.408 nan 8.360 nan 0.000 0.466 381 N N -0.319 118.381 118.700 0.000 0.000 2.790 381 N HA 0.152 5.524 4.740 1.053 0.000 0.256 381 N C -2.367 173.140 175.510 -0.004 0.000 1.409 381 N CA -1.102 51.948 53.050 -0.000 0.000 0.799 381 N CB 1.661 40.134 38.487 -0.024 0.000 1.170 381 N HN -0.019 nan 8.380 nan 0.000 0.507 382 P HA -0.172 nan 4.420 nan 0.000 0.217 382 P C 1.070 178.399 177.300 0.047 0.000 1.151 382 P CA 1.313 64.472 63.100 0.098 0.000 0.849 382 P CB 0.338 32.141 31.700 0.172 0.000 0.787 383 S N -0.756 114.964 115.700 0.034 0.000 2.440 383 S HA -0.112 4.990 4.470 1.053 0.000 0.238 383 S C 1.890 176.476 174.600 -0.023 0.000 1.010 383 S CA 1.203 59.412 58.200 0.015 0.000 0.972 383 S CB -0.784 62.425 63.200 0.015 0.000 0.774 383 S HN 0.206 nan 8.310 nan 0.000 0.501 384 A N 0.528 123.317 122.820 -0.052 0.000 2.208 384 A HA 0.303 5.255 4.320 1.053 0.000 0.209 384 A C 0.747 178.245 177.584 -0.144 0.000 1.161 384 A CA -0.042 51.941 52.037 -0.089 0.000 0.782 384 A CB -0.292 18.651 19.000 -0.095 0.000 0.816 384 A HN 0.430 nan 8.150 nan 0.000 0.477 385 I N 1.571 122.046 120.570 -0.157 0.000 2.556 385 I HA 0.131 4.933 4.170 1.053 0.000 0.284 385 I C -2.059 173.954 176.117 -0.173 0.000 1.114 385 I CA -1.782 59.370 61.300 -0.248 0.000 1.418 385 I CB 0.747 38.612 38.000 -0.226 0.000 1.394 385 I HN 0.069 nan 8.210 nan 0.000 0.552 386 P HA -0.061 nan 4.420 nan 0.000 0.266 386 P C -0.605 176.644 177.300 -0.087 0.000 1.193 386 P CA -0.208 62.804 63.100 -0.146 0.000 0.770 386 P CB 0.363 31.961 31.700 -0.169 0.000 0.836 387 Q N 2.262 122.000 119.800 -0.104 0.000 2.315 387 Q HA -0.095 4.877 4.340 1.053 0.000 0.289 387 Q C -0.039 175.895 176.000 -0.111 0.000 1.044 387 Q CA 0.387 56.074 55.803 -0.192 0.000 0.920 387 Q CB -0.266 28.272 28.738 -0.334 0.000 1.214 387 Q HN 0.585 nan 8.270 nan 0.000 0.392 388 H N 0.428 119.560 119.070 0.104 0.000 3.211 388 H HA -0.278 4.910 4.556 1.053 0.000 0.240 388 H C 0.550 175.977 175.328 0.165 0.000 1.148 388 H CA 0.322 56.446 56.048 0.127 0.000 1.160 388 H CB -1.344 28.470 29.762 0.086 0.000 1.232 388 H HN 0.667 nan 8.280 nan 0.000 0.321 389 A N 0.203 123.181 122.820 0.265 0.000 2.030 389 A HA 0.220 5.172 4.320 1.053 0.000 0.215 389 A C 0.451 178.402 177.584 0.612 0.000 1.164 389 A CA 0.716 52.929 52.037 0.292 0.000 0.697 389 A CB 0.355 19.355 19.000 0.000 0.000 0.827 389 A HN 0.260 nan 8.150 nan 0.000 0.457 390 F N 0.639 120.821 119.950 0.387 0.000 2.500 390 F HA 0.547 5.707 4.527 1.056 0.000 0.349 390 F C -0.504 175.554 175.800 0.431 0.000 1.127 390 F CA -1.224 57.030 58.000 0.424 0.000 0.998 390 F CB 1.487 40.733 39.000 0.409 0.000 1.237 390 F HN -0.185 nan 8.300 nan 0.000 0.439 391 K N 7.538 128.109 120.400 0.285 0.000 3.239 391 K HA 0.239 5.191 4.320 1.053 0.000 0.204 391 K C -2.305 174.250 176.600 -0.075 0.000 1.126 391 K CA -1.073 55.272 56.287 0.097 0.000 0.948 391 K CB 0.723 33.384 32.500 0.269 0.000 0.818 391 K HN 0.365 nan 8.250 nan 0.000 0.480 392 P HA -0.034 nan 4.420 nan 0.000 0.230 392 P C 0.321 177.244 177.300 -0.629 0.000 1.158 392 P CA 0.638 63.441 63.100 -0.495 0.000 0.769 392 P CB 0.052 31.298 31.700 -0.757 0.000 0.807 393 F N -0.095 119.768 119.950 -0.145 0.000 2.708 393 F HA 0.456 5.611 4.527 1.047 0.000 0.300 393 F C 1.708 177.364 175.800 -0.240 0.000 1.118 393 F CA 0.336 58.254 58.000 -0.136 0.000 1.307 393 F CB -0.062 38.882 39.000 -0.093 0.000 0.986 393 F HN 0.034 nan 8.300 nan 0.000 0.522 394 G N 1.483 110.132 108.800 -0.252 0.000 2.593 394 G HA2 -0.267 4.325 3.960 1.053 0.000 0.237 394 G HA3 -0.267 4.325 3.960 1.053 0.000 0.237 394 G C -0.940 173.648 174.900 -0.520 0.000 1.312 394 G CA -0.368 44.293 45.100 -0.730 0.000 0.896 394 G HN 0.475 nan 8.290 nan 0.000 0.574 395 N N -0.315 118.030 118.700 -0.591 0.000 2.235 395 N HA 0.669 6.040 4.740 1.053 0.000 0.293 395 N C 0.812 176.214 175.510 -0.181 0.000 1.083 395 N CA 1.595 54.481 53.050 -0.274 0.000 0.801 395 N CB 1.492 39.838 38.487 -0.235 0.000 1.559 395 N HN 2.356 nan 8.380 nan 0.000 0.472 396 G N 2.044 110.812 108.800 -0.054 0.000 2.614 396 G HA2 -0.418 4.174 3.960 1.053 0.000 0.303 396 G HA3 -0.418 4.174 3.960 1.053 0.000 0.303 396 G C 0.716 175.589 174.900 -0.045 0.000 1.270 396 G CA 1.000 46.083 45.100 -0.029 0.000 0.988 396 G HN 0.860 nan 8.290 nan 0.000 0.551 397 Q N -0.168 119.597 119.800 -0.059 0.000 2.364 397 Q HA 0.060 5.032 4.340 1.053 0.000 0.207 397 Q C 1.827 177.793 176.000 -0.057 0.000 0.970 397 Q CA 1.357 57.145 55.803 -0.025 0.000 0.888 397 Q CB 0.071 28.805 28.738 -0.007 0.000 0.951 397 Q HN 0.446 nan 8.270 nan 0.000 0.469 398 R N 0.648 121.022 120.500 -0.209 0.000 2.466 398 R HA 0.407 5.379 4.340 1.053 0.000 0.279 398 R C 0.118 176.259 176.300 -0.266 0.000 0.976 398 R CA 0.370 56.297 56.100 -0.287 0.000 1.081 398 R CB 0.137 30.165 30.300 -0.454 0.000 1.215 398 R HN 0.318 nan 8.270 nan 0.000 0.546 399 A N 0.448 123.165 122.820 -0.172 0.000 2.310 399 A HA 0.088 5.039 4.320 1.053 0.000 0.260 399 A C 0.284 177.792 177.584 -0.127 0.000 1.112 399 A CA -0.387 51.549 52.037 -0.169 0.000 0.804 399 A CB 0.311 19.264 19.000 -0.078 0.000 1.081 399 A HN 0.450 nan 8.150 nan 0.000 0.499 400 C N 1.146 120.396 119.300 -0.084 0.000 2.638 400 C HA 0.151 5.243 4.460 1.053 0.000 0.410 400 C C 1.695 176.616 174.990 -0.115 0.000 1.404 400 C CA 0.206 59.183 59.018 -0.068 0.000 1.651 400 C CB -1.899 25.918 27.740 0.128 0.000 2.495 400 C HN 0.739 nan 8.230 nan 0.000 0.606 401 I N 4.374 124.847 120.570 -0.162 0.000 2.761 401 I HA 0.115 4.917 4.170 1.053 0.000 0.261 401 I C 1.918 177.699 176.117 -0.560 0.000 1.198 401 I CA 1.464 62.615 61.300 -0.248 0.000 1.482 401 I CB -0.017 37.872 38.000 -0.185 0.000 1.100 401 I HN 0.914 nan 8.210 nan 0.000 0.445 402 G N -0.118 108.391 108.800 -0.485 0.000 3.434 402 G HA2 -0.030 4.562 3.960 1.053 0.000 0.258 402 G HA3 -0.030 4.562 3.960 1.053 0.000 0.258 402 G C 1.132 175.985 174.900 -0.079 0.000 1.128 402 G CA -0.166 44.673 45.100 -0.435 0.000 0.792 402 G HN 0.401 nan 8.290 nan 0.000 0.539 403 Q N 0.627 120.286 119.800 -0.235 0.000 2.096 403 Q HA -0.302 4.670 4.340 1.053 0.000 0.208 403 Q C 2.417 178.278 176.000 -0.231 0.000 0.993 403 Q CA 2.431 57.902 55.803 -0.553 0.000 0.862 403 Q CB 0.042 28.203 28.738 -0.962 0.000 0.915 403 Q HN 0.491 nan 8.270 nan 0.000 0.416 404 Q N -0.221 119.558 119.800 -0.035 0.000 2.124 404 Q HA -0.139 4.833 4.340 1.053 0.000 0.202 404 Q C 1.684 177.847 176.000 0.272 0.000 0.977 404 Q CA 1.519 57.392 55.803 0.116 0.000 0.850 404 Q CB -1.018 27.817 28.738 0.163 0.000 0.901 404 Q HN 0.470 nan 8.270 nan 0.000 0.429 405 F N 1.446 121.535 119.950 0.231 0.000 2.113 405 F HA -0.021 5.139 4.527 1.055 0.000 0.297 405 F C 2.200 178.155 175.800 0.259 0.000 1.103 405 F CA 1.355 59.547 58.000 0.320 0.000 1.248 405 F CB -0.643 38.620 39.000 0.438 0.000 0.999 405 F HN 0.114 nan 8.300 nan 0.000 0.475 406 A N 0.673 123.797 122.820 0.506 0.000 1.883 406 A HA -0.158 4.794 4.320 1.053 0.000 0.217 406 A C 2.305 180.050 177.584 0.267 0.000 1.186 406 A CA 1.957 54.233 52.037 0.397 0.000 0.624 406 A CB -1.251 17.984 19.000 0.392 0.000 0.822 406 A HN 0.490 nan 8.150 nan 0.000 0.444 407 L N -1.872 119.484 121.223 0.222 0.000 2.093 407 L HA -0.164 4.808 4.340 1.053 0.000 0.208 407 L C 2.627 179.579 176.870 0.138 0.000 1.085 407 L CA 1.657 56.604 54.840 0.179 0.000 0.755 407 L CB -0.629 41.515 42.059 0.142 0.000 0.904 407 L HN 0.607 nan 8.230 nan 0.000 0.435 408 H N 0.129 119.233 119.070 0.055 0.000 2.326 408 H HA -0.201 4.990 4.556 1.059 0.000 0.301 408 H C 2.260 177.586 175.328 -0.004 0.000 1.081 408 H CA 2.027 58.081 56.048 0.011 0.000 1.334 408 H CB 0.210 29.979 29.762 0.012 0.000 1.385 408 H HN 0.278 nan 8.280 nan 0.000 0.504 409 E N -0.173 120.035 120.200 0.014 0.000 2.058 409 E HA -0.207 4.774 4.350 1.053 0.000 0.194 409 E C 2.259 178.862 176.600 0.005 0.000 0.997 409 E CA 1.082 57.461 56.400 -0.035 0.000 0.801 409 E CB -0.267 29.428 29.700 -0.008 0.000 0.746 409 E HN 0.562 nan 8.360 nan 0.000 0.450 410 A N 0.146 123.008 122.820 0.071 0.000 1.930 410 A HA -0.137 4.814 4.320 1.053 0.000 0.217 410 A C 2.358 179.977 177.584 0.059 0.000 1.175 410 A CA 1.919 54.013 52.037 0.095 0.000 0.627 410 A CB -0.786 18.304 19.000 0.150 0.000 0.815 410 A HN 0.350 nan 8.150 nan 0.000 0.443 411 T N 0.133 114.695 114.554 0.015 0.000 2.777 411 T HA -0.104 4.878 4.350 1.053 0.000 0.266 411 T C 1.854 176.531 174.700 -0.038 0.000 1.040 411 T CA 1.405 63.502 62.100 -0.006 0.000 1.141 411 T CB -0.377 68.466 68.868 -0.043 0.000 0.868 411 T HN 0.371 nan 8.240 nan 0.000 0.444 412 L N 1.560 122.708 121.223 -0.124 0.000 1.989 412 L HA -0.061 4.911 4.340 1.053 0.000 0.211 412 L C 2.386 179.249 176.870 -0.012 0.000 1.071 412 L CA 1.733 56.512 54.840 -0.102 0.000 0.749 412 L CB -0.862 41.091 42.059 -0.177 0.000 0.890 412 L HN 0.074 nan 8.230 nan 0.000 0.431 413 V N -0.517 119.397 119.914 0.001 0.000 2.358 413 V HA -0.228 4.524 4.120 1.053 0.000 0.246 413 V C 2.505 178.651 176.094 0.086 0.000 1.047 413 V CA 1.626 63.945 62.300 0.032 0.000 1.035 413 V CB -0.730 31.110 31.823 0.029 0.000 0.658 413 V HN 0.516 nan 8.190 nan 0.000 0.452 414 L N 1.418 122.700 121.223 0.098 0.000 2.093 414 L HA 0.012 4.984 4.340 1.053 0.000 0.208 414 L C 2.309 179.275 176.870 0.160 0.000 1.085 414 L CA 2.276 57.199 54.840 0.137 0.000 0.755 414 L CB -1.320 40.818 42.059 0.131 0.000 0.904 414 L HN 0.271 nan 8.230 nan 0.000 0.435 415 G N -0.759 108.115 108.800 0.123 0.000 2.421 415 G HA2 -0.289 4.303 3.960 1.053 0.000 0.216 415 G HA3 -0.289 4.303 3.960 1.053 0.000 0.216 415 G C 1.549 176.542 174.900 0.155 0.000 1.171 415 G CA 1.054 46.228 45.100 0.125 0.000 0.775 415 G HN 0.400 nan 8.290 nan 0.000 0.543 416 M N -0.268 119.430 119.600 0.163 0.000 2.117 416 M HA 0.037 5.149 4.480 1.053 0.000 0.262 416 M C 2.754 179.275 176.300 0.369 0.000 1.065 416 M CA 1.277 56.724 55.300 0.244 0.000 1.114 416 M CB -0.339 32.370 32.600 0.182 0.000 1.361 416 M HN 0.210 nan 8.290 nan 0.000 0.408 417 M N 0.135 119.964 119.600 0.383 0.000 2.080 417 M HA -0.230 4.882 4.480 1.053 0.000 0.260 417 M C 2.056 178.799 176.300 0.738 0.000 1.068 417 M CA 1.702 57.398 55.300 0.659 0.000 1.109 417 M CB -0.491 32.440 32.600 0.553 0.000 1.342 417 M HN 0.270 nan 8.290 nan 0.000 0.405 418 L N -0.373 121.139 121.223 0.483 0.000 2.217 418 L HA -0.173 4.799 4.340 1.053 0.000 0.211 418 L C 2.506 179.515 176.870 0.233 0.000 1.107 418 L CA 0.978 56.063 54.840 0.409 0.000 0.783 418 L CB -0.615 41.613 42.059 0.282 0.000 0.919 418 L HN 0.338 nan 8.230 nan 0.000 0.442 419 K N -0.675 119.803 120.400 0.130 0.000 2.062 419 K HA -0.137 4.815 4.320 1.053 0.000 0.205 419 K C 1.977 178.413 176.600 -0.273 0.000 1.051 419 K CA 1.029 57.261 56.287 -0.092 0.000 0.941 419 K CB 0.061 32.443 32.500 -0.197 0.000 0.719 419 K HN 0.364 nan 8.250 nan 0.000 0.440 420 H N -1.353 117.665 119.070 -0.087 0.000 2.544 420 H HA 0.131 5.319 4.556 1.053 0.000 0.269 420 H C -0.289 174.522 175.328 -0.863 0.000 0.970 420 H CA 0.543 56.295 56.048 -0.493 0.000 1.219 420 H CB 0.353 29.704 29.762 -0.685 0.000 1.421 420 H HN 0.027 nan 8.280 nan 0.000 0.555 421 F N -0.064 119.924 119.950 0.064 0.000 2.626 421 F HA 0.286 5.440 4.527 1.044 0.000 0.311 421 F C -0.211 175.408 175.800 -0.301 0.000 1.088 421 F CA -1.189 56.692 58.000 -0.199 0.000 0.949 421 F CB 1.638 40.333 39.000 -0.510 0.000 1.322 421 F HN -0.261 nan 8.300 nan 0.000 0.461 422 D N 1.213 121.529 120.400 -0.139 0.000 2.168 422 D HA 0.412 5.684 4.640 1.053 0.000 0.246 422 D C -1.088 175.015 176.300 -0.328 0.000 1.050 422 D CA 0.012 53.952 54.000 -0.099 0.000 0.857 422 D CB 1.686 42.471 40.800 -0.025 0.000 1.169 422 D HN 0.151 nan 8.370 nan 0.000 0.453 423 F N 0.786 120.788 119.950 0.087 0.000 2.458 423 F HA 0.297 5.458 4.527 1.056 0.000 0.330 423 F C 0.802 176.615 175.800 0.022 0.000 1.082 423 F CA -0.765 57.250 58.000 0.026 0.000 0.995 423 F CB 1.741 40.759 39.000 0.031 0.000 1.170 423 F HN 0.128 nan 8.300 nan 0.000 0.478 424 E N 1.483 121.783 120.200 0.166 0.000 2.241 424 E HA 0.131 5.113 4.350 1.053 0.000 0.263 424 E C -1.625 175.088 176.600 0.189 0.000 0.882 424 E CA -0.710 55.770 56.400 0.133 0.000 0.769 424 E CB 1.367 31.107 29.700 0.066 0.000 1.185 424 E HN 0.564 nan 8.360 nan 0.000 0.415 425 D N 3.971 124.472 120.400 0.168 0.000 2.608 425 D HA -0.044 5.228 4.640 1.053 0.000 0.224 425 D C 1.124 177.496 176.300 0.120 0.000 1.123 425 D CA -0.035 54.065 54.000 0.166 0.000 1.030 425 D CB 0.009 40.886 40.800 0.128 0.000 1.093 425 D HN 0.586 nan 8.370 nan 0.000 0.497 426 H N 0.811 119.892 119.070 0.019 0.000 2.518 426 H HA -0.091 5.095 4.556 1.051 0.000 0.289 426 H C 1.022 176.350 175.328 -0.001 0.000 1.051 426 H CA 1.522 57.568 56.048 -0.004 0.000 1.280 426 H CB -0.616 29.125 29.762 -0.036 0.000 1.380 426 H HN 0.327 nan 8.280 nan 0.000 0.566 427 T N -2.646 111.648 114.554 -0.432 0.000 3.054 427 T HA 0.049 5.031 4.350 1.053 0.000 0.255 427 T C 0.547 175.202 174.700 -0.076 0.000 1.035 427 T CA 0.104 62.041 62.100 -0.272 0.000 0.941 427 T CB -0.566 68.097 68.868 -0.341 0.000 1.026 427 T HN 0.352 nan 8.240 nan 0.000 0.533 428 N N 1.196 119.886 118.700 -0.017 0.000 2.705 428 N HA -0.242 5.130 4.740 1.053 0.000 0.255 428 N C -0.513 175.031 175.510 0.056 0.000 1.008 428 N CA 0.212 53.278 53.050 0.026 0.000 0.742 428 N CB -2.418 36.069 38.487 0.000 0.000 0.906 428 N HN 0.789 nan 8.380 nan 0.000 0.541 429 Y N 0.727 121.020 120.300 -0.011 0.000 2.881 429 Y HA 0.022 5.202 4.550 1.050 0.000 0.335 429 Y C 0.755 176.674 175.900 0.031 0.000 1.263 429 Y CA 0.468 58.583 58.100 0.025 0.000 1.572 429 Y CB 0.384 38.933 38.460 0.148 0.000 1.237 429 Y HN 0.322 nan 8.280 nan 0.000 0.568 430 E N 6.919 126.701 120.200 -0.697 0.000 2.115 430 E HA 0.198 5.179 4.350 1.053 0.000 0.282 430 E C -1.103 174.807 176.600 -1.150 0.000 0.987 430 E CA -1.105 54.911 56.400 -0.641 0.000 0.797 430 E CB 0.632 30.120 29.700 -0.354 0.000 1.086 430 E HN 0.732 nan 8.360 nan 0.000 0.397 431 L N 5.079 125.810 121.223 -0.821 0.000 2.601 431 L HA -0.004 4.968 4.340 1.053 0.000 0.277 431 L C -0.641 175.910 176.870 -0.530 0.000 1.219 431 L CA 1.102 55.470 54.840 -0.787 0.000 0.915 431 L CB 0.390 42.038 42.059 -0.685 0.000 1.160 431 L HN 0.467 nan 8.230 nan 0.000 0.494 432 D N 5.687 125.847 120.400 -0.400 0.000 2.473 432 D HA 0.292 5.564 4.640 1.053 0.000 0.253 432 D C -0.810 175.352 176.300 -0.230 0.000 1.233 432 D CA -0.243 53.611 54.000 -0.243 0.000 0.908 432 D CB 0.629 41.344 40.800 -0.142 0.000 1.170 432 D HN 0.451 nan 8.370 nan 0.000 0.558 433 I N 3.506 123.912 120.570 -0.273 0.000 2.297 433 I HA 0.204 5.006 4.170 1.053 0.000 0.291 433 I C 0.720 176.736 176.117 -0.168 0.000 1.033 433 I CA -0.698 60.434 61.300 -0.280 0.000 1.253 433 I CB 1.011 38.764 38.000 -0.411 0.000 1.396 433 I HN 0.100 nan 8.210 nan 0.000 0.476 434 K N 6.946 127.265 120.400 -0.135 0.000 2.249 434 K HA 0.287 5.239 4.320 1.053 0.000 0.280 434 K C -0.472 176.096 176.600 -0.053 0.000 1.033 434 K CA -0.336 55.903 56.287 -0.081 0.000 0.946 434 K CB 0.857 33.316 32.500 -0.069 0.000 1.005 434 K HN 0.526 nan 8.250 nan 0.000 0.469 435 E N 2.270 122.451 120.200 -0.032 0.000 2.171 435 E HA 0.150 5.132 4.350 1.053 0.000 0.271 435 E C -0.758 175.840 176.600 -0.002 0.000 0.916 435 E CA -0.626 55.769 56.400 -0.007 0.000 0.774 435 E CB 1.823 31.522 29.700 -0.000 0.000 1.128 435 E HN 0.705 nan 8.360 nan 0.000 0.403 436 T N 0.756 115.315 114.554 0.007 0.000 3.823 436 T HA 0.302 5.284 4.350 1.053 0.000 0.261 436 T C 0.793 175.505 174.700 0.021 0.000 0.983 436 T CA -0.371 61.736 62.100 0.011 0.000 1.151 436 T CB -0.423 68.446 68.868 0.003 0.000 1.062 436 T HN 0.617 nan 8.240 nan 0.000 0.542 437 L N -0.863 120.376 121.223 0.025 0.000 2.848 437 L HA -0.246 4.725 4.340 1.053 0.000 0.400 437 L C 1.256 178.144 176.870 0.030 0.000 2.308 437 L CA 1.895 56.751 54.840 0.028 0.000 2.916 437 L CB -2.545 39.527 42.059 0.022 0.000 1.824 437 L HN 0.748 nan 8.230 nan 0.000 0.807 438 T N 0.761 115.328 114.554 0.022 0.000 2.788 438 T HA 0.619 5.601 4.350 1.053 0.000 0.287 438 T C -0.171 174.565 174.700 0.061 0.000 1.007 438 T CA -0.688 61.435 62.100 0.038 0.000 1.005 438 T CB 1.434 70.308 68.868 0.010 0.000 1.012 438 T HN 0.252 nan 8.240 nan 0.000 0.530 439 L N 0.616 121.909 121.223 0.117 0.000 2.346 439 L HA 0.762 5.734 4.340 1.053 0.000 0.274 439 L C -0.120 176.867 176.870 0.194 0.000 1.007 439 L CA -1.021 53.914 54.840 0.160 0.000 0.818 439 L CB 1.923 44.136 42.059 0.256 0.000 1.284 439 L HN 0.805 nan 8.230 nan 0.000 0.424 440 K N 2.978 123.379 120.400 0.001 0.000 2.562 440 K HA 0.496 5.447 4.320 1.053 0.000 0.267 440 K C -2.897 173.422 176.600 -0.469 0.000 0.938 440 K CA -1.406 54.718 56.287 -0.272 0.000 0.840 440 K CB 2.949 35.362 32.500 -0.144 0.000 1.390 440 K HN 0.120 nan 8.250 nan 0.000 0.428 441 P HA 0.050 nan 4.420 nan 0.000 0.271 441 P C -1.500 175.654 177.300 -0.243 0.000 1.218 441 P CA -0.063 62.698 63.100 -0.564 0.000 0.780 441 P CB 0.736 32.028 31.700 -0.680 0.000 0.901 442 E N 1.292 121.430 120.200 -0.103 0.000 2.199 442 E HA 0.471 5.453 4.350 1.053 0.000 0.269 442 E C 0.488 177.131 176.600 0.071 0.000 0.899 442 E CA -0.667 55.713 56.400 -0.033 0.000 0.772 442 E CB 0.432 30.110 29.700 -0.036 0.000 1.155 442 E HN 0.630 nan 8.360 nan 0.000 0.408 443 G N 3.601 112.416 108.800 0.026 0.000 2.162 443 G HA2 -0.301 4.291 3.960 1.053 0.000 0.260 443 G HA3 -0.301 4.291 3.960 1.053 0.000 0.260 443 G C -0.236 174.612 174.900 -0.086 0.000 0.976 443 G CA 0.240 45.375 45.100 0.059 0.000 0.655 443 G HN 0.483 nan 8.290 nan 0.000 0.533 444 F N 2.368 121.957 119.950 -0.602 0.000 2.506 444 F HA 0.540 5.693 4.527 1.044 0.000 0.371 444 F C 0.526 176.026 175.800 -0.501 0.000 1.078 444 F CA -1.035 56.277 58.000 -1.147 0.000 1.195 444 F CB 0.821 39.217 39.000 -1.007 0.000 1.099 444 F HN 0.581 nan 8.300 nan 0.000 0.548 445 V N 5.804 125.399 119.914 -0.532 0.000 2.962 445 V HA 0.930 5.682 4.120 1.053 0.000 0.313 445 V C -0.824 175.079 176.094 -0.319 0.000 1.099 445 V CA -0.559 61.519 62.300 -0.370 0.000 0.971 445 V CB 1.058 32.831 31.823 -0.084 0.000 1.028 445 V HN 0.930 nan 8.190 nan 0.000 0.430 446 V N -0.183 119.627 119.914 -0.173 0.000 3.206 446 V HA 0.743 5.494 4.120 1.053 0.000 0.305 446 V C -0.939 175.102 176.094 -0.088 0.000 1.257 446 V CA -1.038 61.264 62.300 0.002 0.000 1.057 446 V CB 2.155 33.894 31.823 -0.140 0.000 1.075 446 V HN 1.028 nan 8.190 nan 0.000 0.443 447 K N 0.877 121.195 120.400 -0.136 0.000 2.270 447 K HA 0.873 5.825 4.320 1.053 0.000 0.255 447 K C -0.707 175.729 176.600 -0.273 0.000 0.936 447 K CA -0.328 55.769 56.287 -0.316 0.000 0.809 447 K CB 2.139 34.398 32.500 -0.402 0.000 1.131 447 K HN 1.200 nan 8.250 nan 0.000 0.427 448 A N 2.572 125.146 122.820 -0.410 0.000 2.331 448 A HA 0.458 5.410 4.320 1.053 0.000 0.320 448 A C -1.102 176.328 177.584 -0.258 0.000 1.138 448 A CA -0.587 51.129 52.037 -0.535 0.000 0.790 448 A CB 1.053 19.480 19.000 -0.955 0.000 1.206 448 A HN 0.480 nan 8.150 nan 0.000 0.470 449 K N 1.994 122.302 120.400 -0.153 0.000 2.293 449 K HA 0.433 5.385 4.320 1.053 0.000 0.267 449 K C -0.023 176.629 176.600 0.086 0.000 1.010 449 K CA -0.126 56.147 56.287 -0.024 0.000 0.875 449 K CB 1.122 33.594 32.500 -0.048 0.000 1.106 449 K HN 0.572 nan 8.250 nan 0.000 0.450 450 S N 3.600 119.397 115.700 0.162 0.000 2.549 450 S HA 0.057 5.159 4.470 1.053 0.000 0.286 450 S C 0.433 175.000 174.600 -0.055 0.000 1.314 450 S CA 0.088 58.323 58.200 0.059 0.000 1.062 450 S CB 0.288 63.527 63.200 0.066 0.000 0.865 450 S HN 0.661 nan 8.310 nan 0.000 0.498 451 K N 2.438 122.749 120.400 -0.148 0.000 2.444 451 K HA 0.102 5.053 4.320 1.053 0.000 0.193 451 K C -0.098 176.450 176.600 -0.087 0.000 1.024 451 K CA -0.111 56.112 56.287 -0.107 0.000 1.077 451 K CB 0.061 32.481 32.500 -0.132 0.000 0.833 451 K HN 0.530 nan 8.250 nan 0.000 0.517 452 K N 0.759 121.108 120.400 -0.084 0.000 3.148 452 K HA -0.189 4.762 4.320 1.053 0.000 0.267 452 K C -0.654 175.927 176.600 -0.033 0.000 0.996 452 K CA 0.845 57.105 56.287 -0.046 0.000 0.737 452 K CB -2.121 30.363 32.500 -0.028 0.000 1.308 452 K HN 0.318 nan 8.250 nan 0.000 0.470 453 I N 1.474 122.032 120.570 -0.020 0.000 2.330 453 I HA 0.176 4.977 4.170 1.053 0.000 0.289 453 I C -1.789 174.387 176.117 0.098 0.000 1.001 453 I CA -2.325 58.975 61.300 -0.000 0.000 1.193 453 I CB 1.259 39.188 38.000 -0.118 0.000 1.345 453 I HN -0.134 nan 8.210 nan 0.000 0.461 454 P HA 0.019 nan 4.420 nan 0.000 0.266 454 P C -0.874 176.479 177.300 0.088 0.000 1.193 454 P CA -0.204 62.922 63.100 0.044 0.000 0.770 454 P CB 0.520 32.233 31.700 0.021 0.000 0.836 455 L N 2.816 124.047 121.223 0.012 0.000 2.307 455 L HA 0.620 5.592 4.340 1.053 0.000 0.284 455 L C 0.561 177.426 176.870 -0.008 0.000 1.023 455 L CA -0.170 54.657 54.840 -0.021 0.000 0.810 455 L CB 1.003 42.961 42.059 -0.168 0.000 1.231 455 L HN 0.464 nan 8.230 nan 0.000 0.423 456 G N 2.618 111.427 108.800 0.014 0.000 2.606 456 G HA2 0.447 5.039 3.960 1.053 0.000 0.252 456 G HA3 0.447 5.039 3.960 1.053 0.000 0.252 456 G C 0.174 175.074 174.900 0.000 0.000 1.206 456 G CA -0.087 45.021 45.100 0.014 0.000 0.861 456 G HN 0.949 nan 8.290 nan 0.000 0.561 457 G N -1.137 107.666 108.800 0.004 0.000 2.653 457 G HA2 0.511 5.102 3.960 1.053 0.000 0.265 457 G HA3 0.511 5.102 3.960 1.053 0.000 0.265 457 G C -0.147 174.757 174.900 0.007 0.000 1.237 457 G CA 0.014 45.115 45.100 0.001 0.000 0.946 457 G HN 0.838 nan 8.290 nan 0.000 0.522 458 I N 0.000 120.574 120.570 0.006 0.000 2.984 458 I HA 0.000 4.802 4.170 1.053 0.000 0.288 458 I CA 0.000 61.308 61.300 0.013 0.000 1.566 458 I CB 0.000 38.015 38.000 0.026 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494