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 3c66_1_A DATA FIRST_RESID 3 DATA SEQUENCE SQKVFGITGP VSTVGATAAE NKLNDSLIQE LKKEGSFETE QETANRVQVL DATA SEQUENCE KILQELAQRF VYEVSKKKNM SDGMARDAGG KIFTYGSYRL GVHGPGSDID DATA SEQUENCE TLVVVPKHVT REDFFTVFDS LLRERKELDE IAPVPDAFVP IIKIKFSGIS DATA SEQUENCE IDLICARLDQ PQVPLSLTLS DKNLLRNLDE KDLRALNGTR VTDEILELVP DATA SEQUENCE KPNVFRIALR AIKLWAQRRA VYANIFGFPG GVAWAMLVAR ICQLYPNACS DATA SEQUENCE AVILNRFFII LSEWNWPQPV ILKPIEDGPL QVRVWNPKIY AQDRSHRMPV DATA SEQUENCE ITPAYPSMCA THNITESTKK VILQEFVRGV QITNDIFSNK KSWANLFEKN DATA SEQUENCE DFFFRYKFYL EITAYTRGSD EQHLKWSGLV ESKVRLLVMK LEVLAGIKIA DATA SEQUENCE HPFTKPFESS YCCPTEDDYE MIQDKYGSHK TETALNALKL VTDENKEEES DATA SEQUENCE IKDAPKAYLS TMYIGLDFNI XNKKEKVDIH IPCTEFVNLC RSFNEDYGDH DATA SEQUENCE KVFNLALRFV KGYDLPDEVF DENEKRPSKK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.546 174.600 -0.091 0.000 1.055 3 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 3 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 4 Q N 2.489 122.277 119.800 -0.020 0.000 2.415 4 Q HA 0.236 4.589 4.340 0.023 0.000 0.206 4 Q C 1.548 177.517 176.000 -0.052 0.000 0.946 4 Q CA 0.541 56.368 55.803 0.040 0.000 0.951 4 Q CB -0.056 28.796 28.738 0.190 0.000 1.026 4 Q HN 0.724 nan 8.270 nan 0.000 0.510 5 K N -1.509 118.831 120.400 -0.100 0.000 2.211 5 K HA -0.088 4.246 4.320 0.023 0.000 0.204 5 K C 1.338 177.852 176.600 -0.143 0.000 1.047 5 K CA 1.260 57.497 56.287 -0.083 0.000 0.935 5 K CB -0.247 32.210 32.500 -0.073 0.000 0.728 5 K HN 0.046 nan 8.250 nan 0.000 0.452 6 V N 0.951 120.670 119.914 -0.325 0.000 3.305 6 V HA -0.062 4.072 4.120 0.023 0.000 0.269 6 V C 0.527 176.381 176.094 -0.400 0.000 1.157 6 V CA 0.951 62.999 62.300 -0.419 0.000 1.157 6 V CB -0.543 30.941 31.823 -0.565 0.000 0.772 6 V HN 0.311 nan 8.190 nan 0.000 0.498 7 F N 0.080 120.027 119.950 -0.005 0.000 2.653 7 F HA 0.605 5.137 4.527 0.008 0.000 0.304 7 F C 1.403 177.200 175.800 -0.005 0.000 1.092 7 F CA -0.113 57.883 58.000 -0.007 0.000 1.279 7 F CB -0.517 38.474 39.000 -0.015 0.000 1.044 7 F HN 0.150 nan 8.300 nan 0.000 0.564 8 G N 1.783 110.651 108.800 0.112 0.000 2.804 8 G HA2 -0.302 3.672 3.960 0.023 0.000 0.230 8 G HA3 -0.302 3.672 3.960 0.023 0.000 0.230 8 G C 0.818 175.768 174.900 0.084 0.000 1.386 8 G CA -0.194 44.956 45.100 0.083 0.000 0.875 8 G HN 0.564 nan 8.290 nan 0.000 0.557 9 I N -2.339 118.274 120.570 0.072 0.000 3.334 9 I HA 0.231 4.415 4.170 0.023 0.000 0.282 9 I C 1.707 177.850 176.117 0.044 0.000 1.313 9 I CA 1.735 63.070 61.300 0.059 0.000 1.396 9 I CB -0.302 37.737 38.000 0.064 0.000 1.054 9 I HN 0.783 nan 8.210 nan 0.000 0.495 10 T N -2.505 112.073 114.554 0.039 0.000 3.144 10 T HA 0.592 4.956 4.350 0.023 0.000 0.290 10 T C 0.844 175.542 174.700 -0.004 0.000 0.966 10 T CA 0.069 62.173 62.100 0.007 0.000 0.907 10 T CB -0.004 68.854 68.868 -0.018 0.000 1.152 10 T HN 0.808 nan 8.240 nan 0.000 0.532 11 G N 2.628 111.447 108.800 0.032 0.000 2.796 11 G HA2 -0.030 3.943 3.960 0.023 0.000 0.226 11 G HA3 -0.030 3.943 3.960 0.023 0.000 0.226 11 G C -2.973 171.898 174.900 -0.047 0.000 1.381 11 G CA -0.646 44.461 45.100 0.012 0.000 0.867 11 G HN 0.495 nan 8.290 nan 0.000 0.552 12 P HA 0.438 nan 4.420 nan 0.000 0.274 12 P C 1.075 178.231 177.300 -0.241 0.000 1.237 12 P CA -0.370 62.606 63.100 -0.206 0.000 0.793 12 P CB 1.126 32.646 31.700 -0.299 0.000 0.977 13 V N -0.028 119.656 119.914 -0.384 0.000 2.379 13 V HA -0.018 4.115 4.120 0.023 0.000 0.243 13 V C 1.148 177.073 176.094 -0.282 0.000 1.035 13 V CA 1.892 63.969 62.300 -0.371 0.000 1.035 13 V CB -0.254 31.241 31.823 -0.547 0.000 0.673 13 V HN 0.732 nan 8.190 nan 0.000 0.457 14 S N -1.128 114.377 115.700 -0.325 0.000 2.541 14 S HA 0.381 4.865 4.470 0.023 0.000 0.271 14 S C 0.348 174.904 174.600 -0.072 0.000 1.133 14 S CA 0.172 58.304 58.200 -0.114 0.000 0.876 14 S CB 2.071 65.289 63.200 0.030 0.000 1.105 14 S HN 0.452 nan 8.310 nan 0.000 0.470 15 T N 0.346 114.867 114.554 -0.055 0.000 3.044 15 T HA 0.297 4.661 4.350 0.023 0.000 0.260 15 T C 0.247 174.954 174.700 0.012 0.000 1.019 15 T CA -0.020 62.052 62.100 -0.046 0.000 0.921 15 T CB -0.286 68.513 68.868 -0.115 0.000 1.053 15 T HN 0.437 nan 8.240 nan 0.000 0.533 16 V N 2.611 122.546 119.914 0.035 0.000 2.529 16 V HA 0.503 4.637 4.120 0.023 0.000 0.292 16 V C 1.550 177.691 176.094 0.077 0.000 1.028 16 V CA -0.346 61.985 62.300 0.051 0.000 1.074 16 V CB 0.050 31.905 31.823 0.054 0.000 0.958 16 V HN 0.584 nan 8.190 nan 0.000 0.481 17 G N 3.214 112.054 108.800 0.067 0.000 2.570 17 G HA2 0.502 4.476 3.960 0.023 0.000 0.276 17 G HA3 0.502 4.476 3.960 0.023 0.000 0.276 17 G C 0.146 175.094 174.900 0.081 0.000 1.346 17 G CA -0.089 45.056 45.100 0.076 0.000 1.034 17 G HN 1.166 nan 8.290 nan 0.000 0.512 18 A N -0.484 122.384 122.820 0.080 0.000 2.354 18 A HA 0.619 4.953 4.320 0.023 0.000 0.269 18 A C 0.930 178.558 177.584 0.072 0.000 1.109 18 A CA 0.268 52.356 52.037 0.085 0.000 0.800 18 A CB 0.067 19.118 19.000 0.084 0.000 1.045 18 A HN 1.197 nan 8.150 nan 0.000 0.489 19 T N -0.775 113.827 114.554 0.080 0.000 2.847 19 T HA 0.542 4.906 4.350 0.023 0.000 0.279 19 T C 1.365 176.099 174.700 0.057 0.000 0.984 19 T CA -0.085 62.054 62.100 0.065 0.000 0.988 19 T CB 1.248 70.157 68.868 0.069 0.000 1.040 19 T HN 1.139 nan 8.240 nan 0.000 0.528 20 A N 0.993 123.838 122.820 0.043 0.000 1.883 20 A HA 0.115 4.449 4.320 0.023 0.000 0.217 20 A C 2.643 180.244 177.584 0.028 0.000 1.186 20 A CA 1.993 54.049 52.037 0.032 0.000 0.624 20 A CB -1.612 17.403 19.000 0.025 0.000 0.822 20 A HN 1.254 nan 8.150 nan 0.000 0.444 21 A N -0.435 122.404 122.820 0.032 0.000 1.940 21 A HA -0.200 4.134 4.320 0.023 0.000 0.219 21 A C 1.923 179.509 177.584 0.003 0.000 1.176 21 A CA 1.833 53.881 52.037 0.018 0.000 0.631 21 A CB -0.528 18.490 19.000 0.031 0.000 0.814 21 A HN 0.658 nan 8.150 nan 0.000 0.446 22 E N -0.109 120.122 120.200 0.051 0.000 2.047 22 E HA -0.164 4.200 4.350 0.023 0.000 0.191 22 E C 1.862 178.488 176.600 0.043 0.000 0.987 22 E CA 1.144 57.588 56.400 0.074 0.000 0.799 22 E CB -0.160 29.643 29.700 0.172 0.000 0.752 22 E HN 0.567 nan 8.360 nan 0.000 0.449 23 N N 0.987 119.713 118.700 0.044 0.000 2.120 23 N HA -0.189 4.565 4.740 0.023 0.000 0.188 23 N C 1.628 177.148 175.510 0.015 0.000 1.024 23 N CA 0.851 53.919 53.050 0.030 0.000 0.852 23 N CB -0.211 38.292 38.487 0.028 0.000 1.003 23 N HN 0.109 nan 8.380 nan 0.000 0.424 24 K N 1.252 121.658 120.400 0.010 0.000 2.044 24 K HA -0.095 4.239 4.320 0.023 0.000 0.210 24 K C 2.027 178.642 176.600 0.025 0.000 1.049 24 K CA 1.000 57.292 56.287 0.009 0.000 0.927 24 K CB -0.217 32.284 32.500 0.002 0.000 0.713 24 K HN 0.132 nan 8.250 nan 0.000 0.443 25 L N 1.044 122.274 121.223 0.011 0.000 2.275 25 L HA -0.158 4.196 4.340 0.023 0.000 0.215 25 L C 2.445 179.409 176.870 0.157 0.000 1.119 25 L CA 0.762 55.656 54.840 0.090 0.000 0.790 25 L CB -0.455 41.516 42.059 -0.147 0.000 0.919 25 L HN 0.382 nan 8.230 nan 0.000 0.443 26 N N 0.059 118.783 118.700 0.040 0.000 2.171 26 N HA -0.177 4.577 4.740 0.023 0.000 0.184 26 N C 1.241 176.705 175.510 -0.076 0.000 1.021 26 N CA 1.251 54.279 53.050 -0.036 0.000 0.854 26 N CB 0.152 38.635 38.487 -0.007 0.000 0.994 26 N HN 0.267 nan 8.380 nan 0.000 0.426 27 D N 0.214 120.598 120.400 -0.027 0.000 2.144 27 D HA -0.110 4.544 4.640 0.023 0.000 0.199 27 D C 2.080 178.361 176.300 -0.031 0.000 0.984 27 D CA 1.248 55.230 54.000 -0.030 0.000 0.834 27 D CB -0.314 40.480 40.800 -0.010 0.000 0.955 27 D HN 0.381 nan 8.370 nan 0.000 0.465 28 S N 0.151 115.858 115.700 0.012 0.000 2.428 28 S HA -0.079 4.405 4.470 0.023 0.000 0.230 28 S C 1.955 176.499 174.600 -0.094 0.000 1.014 28 S CA 0.212 58.447 58.200 0.057 0.000 0.957 28 S CB -0.381 62.942 63.200 0.206 0.000 0.784 28 S HN 0.193 nan 8.310 nan 0.000 0.499 29 L N 1.966 122.938 121.223 -0.418 0.000 1.994 29 L HA 0.112 4.466 4.340 0.023 0.000 0.208 29 L C 2.167 178.842 176.870 -0.326 0.000 1.071 29 L CA 1.587 55.926 54.840 -0.833 0.000 0.745 29 L CB -0.694 40.638 42.059 -1.212 0.000 0.892 29 L HN 0.268 nan 8.230 nan 0.000 0.431 30 I N -0.629 119.830 120.570 -0.185 0.000 2.208 30 I HA -0.321 3.863 4.170 0.023 0.000 0.245 30 I C 2.564 178.697 176.117 0.026 0.000 1.097 30 I CA 1.361 62.648 61.300 -0.022 0.000 1.363 30 I CB -0.360 37.618 38.000 -0.036 0.000 1.051 30 I HN 0.401 nan 8.210 nan 0.000 0.413 31 Q N 0.669 120.457 119.800 -0.020 0.000 2.084 31 Q HA -0.250 4.104 4.340 0.023 0.000 0.202 31 Q C 2.005 178.027 176.000 0.036 0.000 0.978 31 Q CA 1.666 57.476 55.803 0.011 0.000 0.844 31 Q CB -0.120 28.625 28.738 0.011 0.000 0.898 31 Q HN 0.358 nan 8.270 nan 0.000 0.426 32 E N -0.409 119.811 120.200 0.034 0.000 2.077 32 E HA -0.119 4.245 4.350 0.023 0.000 0.193 32 E C 1.745 178.350 176.600 0.009 0.000 0.989 32 E CA 1.023 57.474 56.400 0.085 0.000 0.800 32 E CB -0.284 29.551 29.700 0.224 0.000 0.746 32 E HN 0.410 nan 8.360 nan 0.000 0.452 33 L N 0.275 121.469 121.223 -0.049 0.000 2.042 33 L HA -0.228 4.125 4.340 0.023 0.000 0.210 33 L C 2.485 179.332 176.870 -0.038 0.000 1.076 33 L CA 1.541 56.290 54.840 -0.151 0.000 0.749 33 L CB -0.397 41.562 42.059 -0.166 0.000 0.893 33 L HN 0.101 nan 8.230 nan 0.000 0.432 34 K N 0.210 120.704 120.400 0.156 0.000 2.002 34 K HA -0.244 4.090 4.320 0.023 0.000 0.209 34 K C 2.165 178.803 176.600 0.064 0.000 1.048 34 K CA 1.564 57.968 56.287 0.195 0.000 0.930 34 K CB -0.204 32.370 32.500 0.124 0.000 0.714 34 K HN 0.151 nan 8.250 nan 0.000 0.438 35 K N 1.416 121.837 120.400 0.035 0.000 2.113 35 K HA -0.241 4.093 4.320 0.023 0.000 0.208 35 K C 1.793 178.387 176.600 -0.010 0.000 1.047 35 K CA 1.833 58.132 56.287 0.019 0.000 0.928 35 K CB 0.019 32.540 32.500 0.034 0.000 0.716 35 K HN -0.045 nan 8.250 nan 0.000 0.446 36 E N -0.621 119.550 120.200 -0.049 0.000 2.502 36 E HA 0.051 4.415 4.350 0.023 0.000 0.194 36 E C 0.402 176.928 176.600 -0.123 0.000 1.062 36 E CA 0.786 57.124 56.400 -0.102 0.000 0.867 36 E CB 0.236 29.817 29.700 -0.198 0.000 0.888 36 E HN 0.537 nan 8.360 nan 0.000 0.510 37 G N 0.256 109.001 108.800 -0.091 0.000 2.182 37 G HA2 -0.327 3.647 3.960 0.023 0.000 0.248 37 G HA3 -0.327 3.647 3.960 0.023 0.000 0.248 37 G C 0.982 175.780 174.900 -0.171 0.000 1.042 37 G CA 0.659 45.709 45.100 -0.084 0.000 0.775 37 G HN 0.301 nan 8.290 nan 0.000 0.501 38 S N -1.171 114.349 115.700 -0.301 0.000 2.356 38 S HA 0.165 4.649 4.470 0.023 0.000 0.223 38 S C 1.038 175.325 174.600 -0.522 0.000 1.032 38 S CA 0.974 58.854 58.200 -0.533 0.000 1.005 38 S CB -0.161 62.508 63.200 -0.885 0.000 0.867 38 S HN 0.460 nan 8.310 nan 0.000 0.449 39 F N 2.511 122.369 119.950 -0.153 0.000 2.394 39 F HA 0.357 4.898 4.527 0.023 0.000 0.340 39 F C 0.545 176.279 175.800 -0.111 0.000 1.105 39 F CA -1.126 56.782 58.000 -0.153 0.000 1.124 39 F CB 0.780 39.704 39.000 -0.127 0.000 1.145 39 F HN 0.222 nan 8.300 nan 0.000 0.505 40 E N 0.202 120.447 120.200 0.075 0.000 2.349 40 E HA 0.327 4.691 4.350 0.023 0.000 0.262 40 E C -0.078 176.569 176.600 0.079 0.000 1.088 40 E CA -0.861 55.580 56.400 0.068 0.000 0.899 40 E CB 0.847 30.594 29.700 0.077 0.000 1.044 40 E HN 0.626 nan 8.360 nan 0.000 0.420 41 T N -0.643 113.944 114.554 0.054 0.000 2.795 41 T HA -0.028 4.336 4.350 0.023 0.000 0.314 41 T C 0.936 175.662 174.700 0.043 0.000 1.069 41 T CA -0.049 62.071 62.100 0.034 0.000 1.071 41 T CB 0.682 69.564 68.868 0.024 0.000 0.988 41 T HN 0.618 nan 8.240 nan 0.000 0.543 42 E N 0.120 120.333 120.200 0.023 0.000 2.160 42 E HA -0.200 4.164 4.350 0.023 0.000 0.195 42 E C 2.339 178.966 176.600 0.045 0.000 0.991 42 E CA 0.949 57.368 56.400 0.031 0.000 0.810 42 E CB -0.043 29.663 29.700 0.010 0.000 0.742 42 E HN 0.568 nan 8.360 nan 0.000 0.466 43 Q N 0.802 120.624 119.800 0.037 0.000 1.993 43 Q HA -0.193 4.161 4.340 0.023 0.000 0.202 43 Q C 2.094 178.124 176.000 0.051 0.000 0.984 43 Q CA 1.604 57.429 55.803 0.037 0.000 0.837 43 Q CB -0.088 28.665 28.738 0.025 0.000 0.902 43 Q HN 0.517 nan 8.270 nan 0.000 0.423 44 E N -0.746 119.490 120.200 0.060 0.000 2.268 44 E HA -0.104 4.260 4.350 0.023 0.000 0.195 44 E C 1.770 178.438 176.600 0.113 0.000 0.995 44 E CA 1.231 57.676 56.400 0.075 0.000 0.836 44 E CB -0.271 29.473 29.700 0.072 0.000 0.763 44 E HN 0.152 nan 8.360 nan 0.000 0.491 45 T N 1.297 115.934 114.554 0.138 0.000 2.777 45 T HA -0.053 4.310 4.350 0.023 0.000 0.266 45 T C 2.072 176.856 174.700 0.139 0.000 1.040 45 T CA 1.319 63.533 62.100 0.191 0.000 1.141 45 T CB -0.214 68.773 68.868 0.199 0.000 0.868 45 T HN 0.379 nan 8.240 nan 0.000 0.444 46 A N 2.543 125.420 122.820 0.094 0.000 1.940 46 A HA -0.182 4.152 4.320 0.023 0.000 0.219 46 A C 2.204 179.826 177.584 0.063 0.000 1.176 46 A CA 1.589 53.668 52.037 0.070 0.000 0.631 46 A CB -0.594 18.435 19.000 0.050 0.000 0.814 46 A HN 0.421 nan 8.150 nan 0.000 0.446 47 N N -0.156 118.580 118.700 0.059 0.000 2.120 47 N HA -0.127 4.627 4.740 0.023 0.000 0.188 47 N C 1.814 177.351 175.510 0.045 0.000 1.024 47 N CA 1.328 54.407 53.050 0.048 0.000 0.852 47 N CB -0.473 38.040 38.487 0.042 0.000 1.003 47 N HN 0.532 nan 8.380 nan 0.000 0.424 48 R N 0.551 121.077 120.500 0.044 0.000 2.083 48 R HA -0.039 4.315 4.340 0.023 0.000 0.237 48 R C 2.182 178.466 176.300 -0.028 0.000 1.137 48 R CA 0.967 57.054 56.100 -0.021 0.000 0.951 48 R CB -0.509 29.780 30.300 -0.018 0.000 0.851 48 R HN 0.037 nan 8.270 nan 0.000 0.434 49 V N 1.014 120.959 119.914 0.052 0.000 2.287 49 V HA -0.294 3.840 4.120 0.023 0.000 0.248 49 V C 2.401 178.514 176.094 0.032 0.000 1.053 49 V CA 2.085 64.422 62.300 0.063 0.000 1.027 49 V CB -0.529 31.345 31.823 0.086 0.000 0.646 49 V HN 0.305 nan 8.190 nan 0.000 0.447 50 Q N 0.063 119.887 119.800 0.039 0.000 2.084 50 Q HA -0.163 4.191 4.340 0.023 0.000 0.202 50 Q C 2.050 178.084 176.000 0.055 0.000 0.978 50 Q CA 2.207 58.037 55.803 0.044 0.000 0.844 50 Q CB -0.606 28.160 28.738 0.048 0.000 0.898 50 Q HN 0.448 nan 8.270 nan 0.000 0.426 51 V N 0.618 120.570 119.914 0.063 0.000 2.282 51 V HA -0.308 3.826 4.120 0.023 0.000 0.249 51 V C 2.310 178.381 176.094 -0.038 0.000 1.057 51 V CA 2.046 64.397 62.300 0.084 0.000 1.032 51 V CB -0.706 31.180 31.823 0.106 0.000 0.645 51 V HN 0.412 nan 8.190 nan 0.000 0.447 52 L N -0.769 120.416 121.223 -0.064 0.000 2.046 52 L HA -0.212 4.142 4.340 0.023 0.000 0.208 52 L C 2.558 179.401 176.870 -0.044 0.000 1.077 52 L CA 1.705 56.498 54.840 -0.079 0.000 0.747 52 L CB -0.825 41.187 42.059 -0.077 0.000 0.896 52 L HN 0.261 nan 8.230 nan 0.000 0.432 53 K N 0.577 120.968 120.400 -0.015 0.000 2.034 53 K HA -0.224 4.109 4.320 0.023 0.000 0.214 53 K C 2.094 178.695 176.600 0.002 0.000 1.051 53 K CA 1.824 58.110 56.287 -0.002 0.000 0.931 53 K CB -0.351 32.157 32.500 0.014 0.000 0.715 53 K HN 0.218 nan 8.250 nan 0.000 0.446 54 I N 1.051 121.629 120.570 0.014 0.000 2.226 54 I HA -0.300 3.884 4.170 0.023 0.000 0.245 54 I C 2.150 178.248 176.117 -0.032 0.000 1.100 54 I CA 1.149 62.464 61.300 0.026 0.000 1.374 54 I CB -0.162 37.913 38.000 0.126 0.000 1.057 54 I HN 0.160 nan 8.210 nan 0.000 0.413 55 L N -0.142 121.020 121.223 -0.101 0.000 2.093 55 L HA -0.220 4.134 4.340 0.023 0.000 0.208 55 L C 2.625 179.516 176.870 0.035 0.000 1.085 55 L CA 1.024 55.819 54.840 -0.075 0.000 0.755 55 L CB -0.558 41.428 42.059 -0.121 0.000 0.904 55 L HN 0.288 nan 8.230 nan 0.000 0.435 56 Q N 0.874 120.677 119.800 0.004 0.000 2.084 56 Q HA -0.231 4.123 4.340 0.023 0.000 0.202 56 Q C 1.910 177.934 176.000 0.039 0.000 0.978 56 Q CA 1.778 57.587 55.803 0.009 0.000 0.844 56 Q CB -0.076 28.646 28.738 -0.026 0.000 0.898 56 Q HN 0.442 nan 8.270 nan 0.000 0.426 57 E N -0.434 119.786 120.200 0.034 0.000 2.077 57 E HA -0.153 4.210 4.350 0.023 0.000 0.193 57 E C 1.977 178.627 176.600 0.083 0.000 0.989 57 E CA 1.335 57.760 56.400 0.041 0.000 0.800 57 E CB -0.126 29.590 29.700 0.028 0.000 0.746 57 E HN 0.372 nan 8.360 nan 0.000 0.452 58 L N 0.238 121.526 121.223 0.108 0.000 2.156 58 L HA -0.083 4.271 4.340 0.023 0.000 0.208 58 L C 2.516 179.611 176.870 0.376 0.000 1.095 58 L CA 0.673 55.619 54.840 0.176 0.000 0.770 58 L CB -0.348 41.757 42.059 0.076 0.000 0.914 58 L HN 0.130 nan 8.230 nan 0.000 0.439 59 A N -0.210 122.829 122.820 0.365 0.000 1.902 59 A HA -0.245 4.088 4.320 0.023 0.000 0.217 59 A C 2.238 179.971 177.584 0.249 0.000 1.181 59 A CA 1.509 53.757 52.037 0.351 0.000 0.623 59 A CB -0.449 18.647 19.000 0.160 0.000 0.818 59 A HN 0.457 nan 8.150 nan 0.000 0.443 60 Q N -1.089 118.804 119.800 0.154 0.000 2.124 60 Q HA -0.171 4.183 4.340 0.023 0.000 0.202 60 Q C 2.394 178.490 176.000 0.161 0.000 0.977 60 Q CA 1.501 57.370 55.803 0.110 0.000 0.850 60 Q CB -0.154 28.622 28.738 0.063 0.000 0.901 60 Q HN 0.647 nan 8.270 nan 0.000 0.429 61 R N -0.030 120.585 120.500 0.191 0.000 2.057 61 R HA -0.139 4.214 4.340 0.023 0.000 0.229 61 R C 2.202 178.701 176.300 0.331 0.000 1.136 61 R CA 1.121 57.347 56.100 0.210 0.000 0.952 61 R CB -0.345 30.045 30.300 0.150 0.000 0.848 61 R HN 0.194 nan 8.270 nan 0.000 0.430 62 F N 1.328 121.400 119.950 0.205 0.000 2.053 62 F HA -0.326 4.214 4.527 0.023 0.000 0.295 62 F C 1.836 177.734 175.800 0.165 0.000 1.102 62 F CA 1.943 60.077 58.000 0.223 0.000 1.225 62 F CB -0.960 38.242 39.000 0.337 0.000 0.961 62 F HN -0.154 nan 8.300 nan 0.000 0.495 63 V N -0.473 119.354 119.914 -0.145 0.000 2.358 63 V HA -0.286 3.848 4.120 0.023 0.000 0.246 63 V C 2.146 178.220 176.094 -0.032 0.000 1.047 63 V CA 1.913 64.031 62.300 -0.303 0.000 1.035 63 V CB -1.272 30.398 31.823 -0.255 0.000 0.658 63 V HN 0.576 nan 8.190 nan 0.000 0.452 64 Y N 1.494 121.787 120.300 -0.012 0.000 2.081 64 Y HA -0.263 4.301 4.550 0.023 0.000 0.280 64 Y C 2.682 178.608 175.900 0.044 0.000 1.163 64 Y CA 2.192 60.309 58.100 0.028 0.000 1.135 64 Y CB -0.076 38.410 38.460 0.043 0.000 0.970 64 Y HN 0.255 nan 8.280 nan 0.000 0.498 65 E N -0.521 119.808 120.200 0.214 0.000 2.106 65 E HA -0.151 4.213 4.350 0.023 0.000 0.192 65 E C 2.402 179.033 176.600 0.052 0.000 0.984 65 E CA 1.434 57.923 56.400 0.148 0.000 0.806 65 E CB -0.504 29.335 29.700 0.232 0.000 0.750 65 E HN 0.447 nan 8.360 nan 0.000 0.458 66 V N 1.404 121.348 119.914 0.050 0.000 2.427 66 V HA -0.179 3.955 4.120 0.023 0.000 0.248 66 V C 2.310 178.424 176.094 0.032 0.000 1.051 66 V CA 1.673 63.998 62.300 0.042 0.000 1.048 66 V CB -0.459 31.359 31.823 -0.008 0.000 0.666 66 V HN 0.168 nan 8.190 nan 0.000 0.456 67 S N -0.456 115.246 115.700 0.003 0.000 2.402 67 S HA -0.136 4.348 4.470 0.023 0.000 0.229 67 S C 2.022 176.531 174.600 -0.152 0.000 1.021 67 S CA 0.915 59.094 58.200 -0.035 0.000 0.974 67 S CB -0.214 62.973 63.200 -0.023 0.000 0.800 67 S HN 0.432 nan 8.310 nan 0.000 0.484 68 K N 1.859 122.132 120.400 -0.212 0.000 2.057 68 K HA 0.085 4.419 4.320 0.023 0.000 0.206 68 K C 1.907 178.458 176.600 -0.083 0.000 1.050 68 K CA 0.998 57.173 56.287 -0.187 0.000 0.935 68 K CB -0.357 32.016 32.500 -0.211 0.000 0.715 68 K HN 0.336 nan 8.250 nan 0.000 0.439 69 K N 0.866 121.244 120.400 -0.038 0.000 2.152 69 K HA -0.089 4.245 4.320 0.023 0.000 0.206 69 K C 1.406 177.998 176.600 -0.013 0.000 1.048 69 K CA 0.975 57.259 56.287 -0.005 0.000 0.933 69 K CB 0.079 32.597 32.500 0.029 0.000 0.721 69 K HN -0.014 nan 8.250 nan 0.000 0.447 70 K N 0.756 121.139 120.400 -0.028 0.000 2.458 70 K HA 0.030 4.364 4.320 0.023 0.000 0.194 70 K C -0.192 176.364 176.600 -0.072 0.000 1.024 70 K CA 0.137 56.398 56.287 -0.044 0.000 1.108 70 K CB -0.005 32.462 32.500 -0.055 0.000 0.846 70 K HN 0.120 nan 8.250 nan 0.000 0.518 71 N N 0.639 119.297 118.700 -0.071 0.000 2.780 71 N HA -0.145 4.609 4.740 0.023 0.000 0.248 71 N C -0.636 174.821 175.510 -0.089 0.000 1.102 71 N CA 0.630 53.639 53.050 -0.069 0.000 0.697 71 N CB -1.432 37.027 38.487 -0.047 0.000 1.028 71 N HN 0.282 nan 8.380 nan 0.000 0.554 72 M N -0.317 119.209 119.600 -0.122 0.000 2.227 72 M HA 0.252 4.746 4.480 0.023 0.000 0.316 72 M C 1.242 177.477 176.300 -0.107 0.000 1.144 72 M CA -0.410 54.814 55.300 -0.127 0.000 1.121 72 M CB 0.716 33.215 32.600 -0.169 0.000 1.440 72 M HN 0.296 nan 8.290 nan 0.000 0.473 73 S N -0.227 115.425 115.700 -0.080 0.000 2.617 73 S HA 0.081 4.565 4.470 0.023 0.000 0.259 73 S C 0.408 174.973 174.600 -0.058 0.000 1.301 73 S CA -0.660 57.508 58.200 -0.052 0.000 0.984 73 S CB 0.580 63.764 63.200 -0.026 0.000 0.954 73 S HN 0.642 nan 8.310 nan 0.000 0.572 74 D N 1.529 121.928 120.400 -0.002 0.000 2.106 74 D HA -0.039 4.615 4.640 0.023 0.000 0.191 74 D C 2.162 178.524 176.300 0.103 0.000 0.997 74 D CA 1.912 55.961 54.000 0.081 0.000 0.834 74 D CB -1.162 39.714 40.800 0.128 0.000 0.956 74 D HN 0.748 nan 8.370 nan 0.000 0.448 75 G N 0.416 109.251 108.800 0.058 0.000 2.459 75 G HA2 -0.271 3.703 3.960 0.023 0.000 0.217 75 G HA3 -0.271 3.703 3.960 0.023 0.000 0.217 75 G C 1.672 176.593 174.900 0.036 0.000 1.183 75 G CA 0.726 45.857 45.100 0.051 0.000 0.776 75 G HN 0.202 nan 8.290 nan 0.000 0.552 76 M N 0.650 120.250 119.600 -0.001 0.000 2.213 76 M HA -0.017 4.477 4.480 0.023 0.000 0.263 76 M C 2.984 179.270 176.300 -0.024 0.000 1.062 76 M CA 1.255 56.541 55.300 -0.022 0.000 1.105 76 M CB -0.136 32.431 32.600 -0.056 0.000 1.385 76 M HN 0.362 nan 8.290 nan 0.000 0.417 77 A N 0.307 123.091 122.820 -0.059 0.000 1.873 77 A HA -0.144 4.190 4.320 0.023 0.000 0.215 77 A C 2.102 179.747 177.584 0.102 0.000 1.186 77 A CA 1.377 53.343 52.037 -0.118 0.000 0.616 77 A CB -0.527 18.143 19.000 -0.550 0.000 0.823 77 A HN 0.404 nan 8.150 nan 0.000 0.442 78 R N -0.298 120.339 120.500 0.228 0.000 2.073 78 R HA -0.131 4.223 4.340 0.023 0.000 0.234 78 R C 1.580 177.952 176.300 0.120 0.000 1.134 78 R CA 1.582 57.824 56.100 0.236 0.000 0.952 78 R CB -0.462 29.944 30.300 0.176 0.000 0.850 78 R HN 0.438 nan 8.270 nan 0.000 0.433 79 D N 0.475 120.923 120.400 0.079 0.000 2.218 79 D HA -0.105 4.549 4.640 0.023 0.000 0.204 79 D C 1.626 177.956 176.300 0.050 0.000 0.976 79 D CA 1.171 55.201 54.000 0.051 0.000 0.853 79 D CB -0.173 40.647 40.800 0.033 0.000 0.939 79 D HN 0.257 nan 8.370 nan 0.000 0.481 80 A N 0.277 123.135 122.820 0.062 0.000 2.070 80 A HA 0.172 4.505 4.320 0.023 0.000 0.220 80 A C 1.780 179.386 177.584 0.037 0.000 1.159 80 A CA 1.825 53.908 52.037 0.076 0.000 0.656 80 A CB -0.639 18.446 19.000 0.141 0.000 0.800 80 A HN 0.344 nan 8.150 nan 0.000 0.453 81 G N -1.252 107.574 108.800 0.045 0.000 2.565 81 G HA2 0.262 4.236 3.960 0.023 0.000 0.295 81 G HA3 0.262 4.236 3.960 0.023 0.000 0.295 81 G C 1.192 176.092 174.900 0.001 0.000 1.165 81 G CA 0.698 45.814 45.100 0.026 0.000 0.977 81 G HN 2.637 nan 8.290 nan 0.000 0.546 82 G N -1.081 107.709 108.800 -0.018 0.000 3.055 82 G HA2 0.522 4.495 3.960 0.023 0.000 0.685 82 G HA3 0.522 4.495 3.960 0.023 0.000 0.685 82 G C -0.841 174.052 174.900 -0.012 0.000 1.212 82 G CA 0.662 45.742 45.100 -0.034 0.000 0.822 82 G HN 1.515 nan 8.290 nan 0.000 0.610 83 K N 1.692 122.089 120.400 -0.003 0.000 2.525 83 K HA 0.646 4.980 4.320 0.023 0.000 0.254 83 K C -0.344 176.217 176.600 -0.066 0.000 0.934 83 K CA -1.161 55.086 56.287 -0.067 0.000 0.802 83 K CB 1.302 33.731 32.500 -0.117 0.000 1.295 83 K HN 0.419 nan 8.250 nan 0.000 0.433 84 I N 4.729 125.195 120.570 -0.173 0.000 2.353 84 I HA 0.339 4.523 4.170 0.023 0.000 0.293 84 I C -0.634 175.322 176.117 -0.269 0.000 0.992 84 I CA -0.329 60.916 61.300 -0.092 0.000 1.268 84 I CB 0.498 38.467 38.000 -0.052 0.000 1.387 84 I HN 0.531 nan 8.210 nan 0.000 0.478 85 F N 2.894 122.867 119.950 0.040 0.000 2.563 85 F HA 0.420 4.960 4.527 0.022 0.000 0.316 85 F C 0.746 176.625 175.800 0.132 0.000 1.076 85 F CA -0.697 57.348 58.000 0.076 0.000 0.921 85 F CB 2.060 41.097 39.000 0.062 0.000 1.209 85 F HN 0.418 nan 8.300 nan 0.000 0.462 86 T N -0.287 114.463 114.554 0.327 0.000 2.944 86 T HA 0.778 5.142 4.350 0.023 0.000 0.284 86 T C -0.956 173.982 174.700 0.397 0.000 1.010 86 T CA -0.384 61.895 62.100 0.299 0.000 1.025 86 T CB 1.787 70.817 68.868 0.271 0.000 1.079 86 T HN 0.682 nan 8.240 nan 0.000 0.516 87 Y N -1.700 118.695 120.300 0.158 0.000 2.840 87 Y HA 0.691 5.254 4.550 0.022 0.000 0.324 87 Y C 0.511 176.493 175.900 0.135 0.000 1.378 87 Y CA -0.686 57.490 58.100 0.128 0.000 1.077 87 Y CB 0.392 38.902 38.460 0.084 0.000 1.361 87 Y HN 1.295 nan 8.280 nan 0.000 0.459 88 G N 0.917 109.840 108.800 0.205 0.000 2.575 88 G HA2 -0.299 3.675 3.960 0.023 0.000 0.267 88 G HA3 -0.299 3.675 3.960 0.023 0.000 0.267 88 G C 0.717 175.689 174.900 0.119 0.000 1.264 88 G CA 0.373 45.539 45.100 0.111 0.000 0.935 88 G HN 1.220 nan 8.290 nan 0.000 0.568 89 S N -0.934 114.834 115.700 0.114 0.000 2.378 89 S HA -0.269 4.215 4.470 0.023 0.000 0.229 89 S C 1.863 176.565 174.600 0.170 0.000 1.052 89 S CA 2.667 60.954 58.200 0.146 0.000 1.084 89 S CB -0.565 62.722 63.200 0.144 0.000 0.950 89 S HN 0.799 nan 8.310 nan 0.000 0.440 90 Y N 2.516 122.821 120.300 0.007 0.000 2.097 90 Y HA -0.213 4.352 4.550 0.025 0.000 0.282 90 Y C 2.563 178.436 175.900 -0.044 0.000 1.152 90 Y CA 2.134 60.151 58.100 -0.139 0.000 1.136 90 Y CB -0.410 37.889 38.460 -0.269 0.000 0.975 90 Y HN 0.041 nan 8.280 nan 0.000 0.498 91 R N 0.721 121.261 120.500 0.067 0.000 2.117 91 R HA -0.153 4.200 4.340 0.023 0.000 0.243 91 R C 1.999 178.305 176.300 0.010 0.000 1.143 91 R CA 2.008 58.132 56.100 0.040 0.000 0.968 91 R CB -0.903 29.504 30.300 0.177 0.000 0.863 91 R HN 0.564 nan 8.270 nan 0.000 0.444 92 L N -1.350 119.922 121.223 0.082 0.000 2.291 92 L HA 0.152 4.506 4.340 0.023 0.000 0.214 92 L C 1.188 178.128 176.870 0.117 0.000 1.120 92 L CA 0.792 55.724 54.840 0.155 0.000 0.799 92 L CB -0.274 41.926 42.059 0.236 0.000 0.925 92 L HN 0.618 nan 8.230 nan 0.000 0.446 93 G N 0.134 108.969 108.800 0.058 0.000 2.142 93 G HA2 -0.223 3.750 3.960 0.023 0.000 0.225 93 G HA3 -0.223 3.750 3.960 0.023 0.000 0.225 93 G C 0.521 175.466 174.900 0.075 0.000 1.015 93 G CA 0.238 45.395 45.100 0.094 0.000 0.716 93 G HN 0.297 nan 8.290 nan 0.000 0.508 94 V N -2.174 117.800 119.914 0.100 0.000 3.432 94 V HA 0.389 4.523 4.120 0.023 0.000 0.298 94 V C 1.170 177.216 176.094 -0.080 0.000 1.464 94 V CA 0.360 62.622 62.300 -0.063 0.000 1.046 94 V CB -0.599 31.175 31.823 -0.081 0.000 0.887 94 V HN 0.829 nan 8.190 nan 0.000 0.441 95 H N 1.114 120.167 119.070 -0.029 0.000 2.836 95 H HA 0.637 5.207 4.556 0.022 0.000 0.368 95 H C 0.270 175.579 175.328 -0.030 0.000 1.164 95 H CA 0.464 56.517 56.048 0.008 0.000 1.425 95 H CB 1.028 30.863 29.762 0.122 0.000 1.414 95 H HN 0.369 nan 8.280 nan 0.000 0.614 96 G N 0.225 108.998 108.800 -0.045 0.000 3.108 96 G HA2 0.355 4.328 3.960 0.023 0.000 0.268 96 G HA3 0.355 4.328 3.960 0.023 0.000 0.268 96 G C -1.978 172.923 174.900 0.001 0.000 1.361 96 G CA -1.594 43.438 45.100 -0.114 0.000 1.047 96 G HN 0.387 nan 8.290 nan 0.000 0.540 97 P HA -0.027 nan 4.420 nan 0.000 0.215 97 P C 1.713 179.033 177.300 0.034 0.000 1.153 97 P CA 1.872 64.984 63.100 0.019 0.000 0.853 97 P CB 0.171 31.868 31.700 -0.005 0.000 0.788 98 G N -1.706 107.101 108.800 0.012 0.000 3.042 98 G HA2 0.002 3.976 3.960 0.023 0.000 0.212 98 G HA3 0.002 3.976 3.960 0.023 0.000 0.212 98 G C 0.404 175.319 174.900 0.025 0.000 1.166 98 G CA 0.011 45.119 45.100 0.013 0.000 0.767 98 G HN 0.172 nan 8.290 nan 0.000 0.546 99 S N 1.655 117.385 115.700 0.050 0.000 2.552 99 S HA 0.128 4.612 4.470 0.023 0.000 0.289 99 S C -0.033 174.593 174.600 0.045 0.000 1.304 99 S CA -0.227 58.011 58.200 0.064 0.000 1.063 99 S CB 0.663 63.943 63.200 0.134 0.000 0.848 99 S HN 0.314 nan 8.310 nan 0.000 0.499 100 D N 1.764 122.175 120.400 0.019 0.000 2.362 100 D HA 0.210 4.863 4.640 0.023 0.000 0.242 100 D C 0.106 176.376 176.300 -0.050 0.000 1.132 100 D CA 0.111 54.102 54.000 -0.015 0.000 0.907 100 D CB 0.614 41.406 40.800 -0.013 0.000 1.195 100 D HN 0.335 nan 8.370 nan 0.000 0.429 101 I N 1.832 122.334 120.570 -0.114 0.000 2.312 101 I HA 0.045 4.229 4.170 0.023 0.000 0.290 101 I C -0.006 176.002 176.117 -0.182 0.000 1.008 101 I CA -0.678 60.506 61.300 -0.195 0.000 1.226 101 I CB 0.919 38.706 38.000 -0.356 0.000 1.371 101 I HN -0.038 nan 8.210 nan 0.000 0.468 102 D N 5.699 125.933 120.400 -0.276 0.000 2.343 102 D HA 0.250 4.904 4.640 0.023 0.000 0.255 102 D C -0.156 175.919 176.300 -0.374 0.000 1.187 102 D CA 0.287 53.986 54.000 -0.501 0.000 0.875 102 D CB 1.356 41.485 40.800 -1.119 0.000 1.136 102 D HN 0.393 nan 8.370 nan 0.000 0.469 103 T N 1.959 116.494 114.554 -0.032 0.000 2.876 103 T HA 0.522 4.885 4.350 0.023 0.000 0.289 103 T C -0.702 174.164 174.700 0.277 0.000 1.014 103 T CA -0.663 61.525 62.100 0.148 0.000 0.986 103 T CB 1.681 70.580 68.868 0.053 0.000 1.021 103 T HN 0.154 nan 8.240 nan 0.000 0.458 104 L N 3.367 124.749 121.223 0.265 0.000 2.381 104 L HA 0.743 5.097 4.340 0.023 0.000 0.274 104 L C -1.272 175.663 176.870 0.107 0.000 0.988 104 L CA -0.613 54.314 54.840 0.146 0.000 0.824 104 L CB 1.609 43.721 42.059 0.089 0.000 1.263 104 L HN 0.457 nan 8.230 nan 0.000 0.410 105 V N 5.637 125.518 119.914 -0.055 0.000 2.383 105 V HA 0.493 4.626 4.120 0.023 0.000 0.275 105 V C -0.118 175.917 176.094 -0.098 0.000 1.036 105 V CA -0.645 61.599 62.300 -0.092 0.000 0.889 105 V CB 1.375 33.031 31.823 -0.279 0.000 0.985 105 V HN 0.542 nan 8.190 nan 0.000 0.459 106 V N 6.134 126.058 119.914 0.016 0.000 2.398 106 V HA 0.607 4.741 4.120 0.023 0.000 0.286 106 V C -0.057 175.998 176.094 -0.067 0.000 1.026 106 V CA -0.436 61.857 62.300 -0.012 0.000 0.868 106 V CB 1.786 33.677 31.823 0.114 0.000 0.982 106 V HN 0.784 nan 8.190 nan 0.000 0.443 107 V N 3.965 123.797 119.914 -0.137 0.000 2.914 107 V HA 0.789 4.923 4.120 0.023 0.000 0.314 107 V C -2.600 173.368 176.094 -0.209 0.000 1.084 107 V CA -2.439 59.733 62.300 -0.212 0.000 0.963 107 V CB 2.173 33.813 31.823 -0.305 0.000 1.025 107 V HN 0.643 nan 8.190 nan 0.000 0.432 108 P HA 0.201 nan 4.420 nan 0.000 0.274 108 P C 0.294 177.421 177.300 -0.287 0.000 1.260 108 P CA -0.226 62.732 63.100 -0.236 0.000 0.793 108 P CB 1.042 32.610 31.700 -0.220 0.000 1.048 109 K N 0.790 121.117 120.400 -0.123 0.000 2.113 109 K HA -0.206 4.128 4.320 0.023 0.000 0.208 109 K C 1.842 178.410 176.600 -0.055 0.000 1.047 109 K CA 1.853 58.110 56.287 -0.050 0.000 0.928 109 K CB -0.894 31.627 32.500 0.035 0.000 0.716 109 K HN 0.558 nan 8.250 nan 0.000 0.446 110 H N -1.109 117.929 119.070 -0.053 0.000 2.533 110 H HA 0.170 4.740 4.556 0.023 0.000 0.271 110 H C -0.559 174.738 175.328 -0.052 0.000 1.000 110 H CA -0.070 55.951 56.048 -0.046 0.000 1.149 110 H CB -0.346 29.386 29.762 -0.049 0.000 1.375 110 H HN -0.071 nan 8.280 nan 0.000 0.582 111 V N 3.287 123.012 119.914 -0.315 0.000 2.328 111 V HA 0.172 4.306 4.120 0.023 0.000 0.278 111 V C 0.755 176.804 176.094 -0.075 0.000 1.021 111 V CA -0.495 61.668 62.300 -0.229 0.000 0.838 111 V CB 1.242 32.797 31.823 -0.446 0.000 0.999 111 V HN 0.526 nan 8.190 nan 0.000 0.447 112 T N 2.107 116.685 114.554 0.039 0.000 2.810 112 T HA 0.335 4.698 4.350 0.023 0.000 0.277 112 T C 1.135 175.942 174.700 0.177 0.000 0.973 112 T CA -0.308 61.844 62.100 0.087 0.000 0.949 112 T CB 0.974 69.905 68.868 0.105 0.000 1.075 112 T HN 0.730 nan 8.240 nan 0.000 0.537 113 R N -0.092 120.527 120.500 0.198 0.000 2.200 113 R HA 0.117 4.471 4.340 0.023 0.000 0.208 113 R C 1.434 178.038 176.300 0.508 0.000 1.033 113 R CA 0.568 56.869 56.100 0.336 0.000 1.000 113 R CB -0.352 30.142 30.300 0.322 0.000 0.906 113 R HN 0.571 nan 8.270 nan 0.000 0.462 114 E N 1.520 121.929 120.200 0.350 0.000 2.153 114 E HA -0.146 4.218 4.350 0.023 0.000 0.194 114 E C 1.188 177.965 176.600 0.295 0.000 0.988 114 E CA 1.460 58.044 56.400 0.306 0.000 0.811 114 E CB -0.130 29.679 29.700 0.181 0.000 0.746 114 E HN 0.408 nan 8.360 nan 0.000 0.466 115 D N -0.353 120.228 120.400 0.302 0.000 2.117 115 D HA -0.130 4.524 4.640 0.023 0.000 0.198 115 D C 1.661 178.190 176.300 0.383 0.000 0.982 115 D CA 0.607 54.818 54.000 0.351 0.000 0.828 115 D CB -0.356 40.671 40.800 0.378 0.000 0.967 115 D HN 0.165 nan 8.370 nan 0.000 0.464 116 F N 0.560 120.617 119.950 0.180 0.000 2.161 116 F HA -0.151 4.390 4.527 0.023 0.000 0.300 116 F C 1.686 177.289 175.800 -0.328 0.000 1.089 116 F CA 1.179 59.034 58.000 -0.242 0.000 1.282 116 F CB -0.350 38.481 39.000 -0.283 0.000 1.010 116 F HN -0.158 nan 8.300 nan 0.000 0.485 117 F N -0.262 119.668 119.950 -0.032 0.000 2.797 117 F HA 0.036 4.577 4.527 0.023 0.000 0.302 117 F C 2.096 177.836 175.800 -0.100 0.000 1.130 117 F CA 0.928 58.845 58.000 -0.138 0.000 1.387 117 F CB -0.375 38.620 39.000 -0.008 0.000 1.107 117 F HN 0.055 nan 8.300 nan 0.000 0.577 118 T N -4.620 109.979 114.554 0.075 0.000 3.205 118 T HA 0.075 4.439 4.350 0.023 0.000 0.238 118 T C 1.791 176.490 174.700 -0.001 0.000 0.974 118 T CA 0.624 62.755 62.100 0.052 0.000 1.246 118 T CB -0.747 68.180 68.868 0.099 0.000 1.007 118 T HN -0.079 nan 8.240 nan 0.000 0.414 119 V N 1.183 121.124 119.914 0.046 0.000 2.283 119 V HA 0.047 4.181 4.120 0.023 0.000 0.243 119 V C 2.275 178.326 176.094 -0.072 0.000 1.039 119 V CA 1.708 64.056 62.300 0.079 0.000 1.016 119 V CB -0.936 31.068 31.823 0.302 0.000 0.650 119 V HN 0.399 nan 8.190 nan 0.000 0.449 120 F N 1.354 120.957 119.950 -0.578 0.000 2.171 120 F HA -0.186 4.355 4.527 0.023 0.000 0.300 120 F C 2.345 177.841 175.800 -0.507 0.000 1.090 120 F CA 1.972 59.487 58.000 -0.809 0.000 1.293 120 F CB -0.464 37.643 39.000 -1.487 0.000 1.013 120 F HN 0.273 nan 8.300 nan 0.000 0.486 121 D N -0.278 119.837 120.400 -0.475 0.000 2.092 121 D HA -0.212 4.442 4.640 0.023 0.000 0.193 121 D C 2.189 178.317 176.300 -0.288 0.000 0.994 121 D CA 2.096 55.860 54.000 -0.393 0.000 0.828 121 D CB -0.154 40.507 40.800 -0.232 0.000 0.963 121 D HN 0.434 nan 8.370 nan 0.000 0.450 122 S N -0.076 115.511 115.700 -0.187 0.000 2.447 122 S HA -0.057 4.427 4.470 0.023 0.000 0.233 122 S C 2.423 176.945 174.600 -0.129 0.000 1.006 122 S CA 0.278 58.407 58.200 -0.118 0.000 0.957 122 S CB -0.449 62.719 63.200 -0.053 0.000 0.773 122 S HN 0.313 nan 8.310 nan 0.000 0.507 123 L N 0.445 121.553 121.223 -0.192 0.000 2.109 123 L HA 0.084 4.438 4.340 0.023 0.000 0.207 123 L C 2.527 179.264 176.870 -0.221 0.000 1.086 123 L CA 0.844 55.580 54.840 -0.173 0.000 0.760 123 L CB -0.529 41.435 42.059 -0.159 0.000 0.910 123 L HN 0.297 nan 8.230 nan 0.000 0.437 124 L N -0.525 120.470 121.223 -0.380 0.000 2.046 124 L HA -0.200 4.154 4.340 0.023 0.000 0.208 124 L C 2.708 179.519 176.870 -0.098 0.000 1.077 124 L CA 1.300 55.969 54.840 -0.285 0.000 0.747 124 L CB -0.434 41.365 42.059 -0.434 0.000 0.896 124 L HN 0.188 nan 8.230 nan 0.000 0.432 125 R N -0.127 120.303 120.500 -0.116 0.000 2.189 125 R HA -0.137 4.217 4.340 0.023 0.000 0.223 125 R C 1.900 178.174 176.300 -0.044 0.000 1.092 125 R CA 0.778 56.839 56.100 -0.065 0.000 0.989 125 R CB -0.140 30.120 30.300 -0.066 0.000 0.876 125 R HN 0.444 nan 8.270 nan 0.000 0.457 126 E N 0.153 120.326 120.200 -0.044 0.000 2.347 126 E HA -0.049 4.314 4.350 0.023 0.000 0.196 126 E C 0.047 176.636 176.600 -0.018 0.000 1.008 126 E CA 0.410 56.793 56.400 -0.028 0.000 0.852 126 E CB 0.294 29.980 29.700 -0.023 0.000 0.783 126 E HN 0.067 nan 8.360 nan 0.000 0.505 127 R N 0.273 120.771 120.500 -0.004 0.000 2.297 127 R HA 0.176 4.530 4.340 0.023 0.000 0.308 127 R C 1.111 177.356 176.300 -0.093 0.000 1.029 127 R CA 0.133 56.229 56.100 -0.008 0.000 0.929 127 R CB 0.850 31.223 30.300 0.122 0.000 1.046 127 R HN -0.013 nan 8.270 nan 0.000 0.461 128 K N 2.880 123.212 120.400 -0.113 0.000 2.103 128 K HA -0.184 4.150 4.320 0.023 0.000 0.207 128 K C 1.524 177.978 176.600 -0.243 0.000 1.048 128 K CA 1.952 58.155 56.287 -0.140 0.000 0.930 128 K CB -0.357 32.078 32.500 -0.107 0.000 0.716 128 K HN 0.644 nan 8.250 nan 0.000 0.444 129 E N 0.091 120.040 120.200 -0.418 0.000 2.409 129 E HA 0.036 4.400 4.350 0.023 0.000 0.198 129 E C 0.591 176.702 176.600 -0.814 0.000 1.024 129 E CA 0.041 56.005 56.400 -0.727 0.000 0.861 129 E CB 0.013 28.990 29.700 -1.205 0.000 0.788 129 E HN 0.407 nan 8.360 nan 0.000 0.521 130 L N 2.255 123.172 121.223 -0.509 0.000 2.278 130 L HA 0.071 4.425 4.340 0.023 0.000 0.287 130 L C -0.125 176.671 176.870 -0.123 0.000 1.072 130 L CA 0.442 55.162 54.840 -0.200 0.000 0.819 130 L CB 0.568 42.624 42.059 -0.005 0.000 1.176 130 L HN 0.095 nan 8.230 nan 0.000 0.435 131 D N 3.088 123.440 120.400 -0.080 0.000 2.455 131 D HA 0.107 4.760 4.640 0.023 0.000 0.228 131 D C 0.207 176.495 176.300 -0.020 0.000 1.070 131 D CA 0.079 54.047 54.000 -0.054 0.000 0.881 131 D CB 1.364 42.129 40.800 -0.059 0.000 1.087 131 D HN 0.490 nan 8.370 nan 0.000 0.498 132 E N -0.042 120.159 120.200 0.002 0.000 2.356 132 E HA 0.602 4.966 4.350 0.023 0.000 0.275 132 E C -1.580 175.033 176.600 0.022 0.000 0.904 132 E CA -0.737 55.669 56.400 0.010 0.000 0.757 132 E CB 3.188 32.896 29.700 0.012 0.000 1.232 132 E HN 0.032 nan 8.360 nan 0.000 0.442 133 I N 1.554 122.132 120.570 0.014 0.000 2.610 133 I HA 0.557 4.740 4.170 0.023 0.000 0.289 133 I C -1.834 174.294 176.117 0.017 0.000 1.163 133 I CA -0.376 60.931 61.300 0.011 0.000 1.044 133 I CB 1.499 39.491 38.000 -0.012 0.000 1.251 133 I HN 0.559 nan 8.210 nan 0.000 0.424 134 A N 8.801 131.640 122.820 0.031 0.000 2.646 134 A HA 0.711 5.045 4.320 0.023 0.000 0.312 134 A C -2.867 174.760 177.584 0.072 0.000 1.245 134 A CA -1.350 50.714 52.037 0.044 0.000 0.755 134 A CB 0.348 19.375 19.000 0.045 0.000 1.132 134 A HN 0.390 nan 8.150 nan 0.000 0.458 135 P HA 0.233 nan 4.420 nan 0.000 0.281 135 P C -0.380 177.002 177.300 0.136 0.000 1.252 135 P CA -0.035 63.161 63.100 0.161 0.000 0.778 135 P CB 1.710 33.511 31.700 0.170 0.000 0.895 136 V N 6.094 126.122 119.914 0.190 0.000 2.380 136 V HA 0.267 4.401 4.120 0.023 0.000 0.268 136 V C -1.963 174.138 176.094 0.010 0.000 1.008 136 V CA -2.301 60.048 62.300 0.083 0.000 0.823 136 V CB 1.434 33.309 31.823 0.087 0.000 1.053 136 V HN 0.278 nan 8.190 nan 0.000 0.446 137 P HA -0.075 nan 4.420 nan 0.000 0.216 137 P C 0.752 177.885 177.300 -0.279 0.000 1.153 137 P CA 1.592 64.252 63.100 -0.734 0.000 0.848 137 P CB 0.100 31.282 31.700 -0.864 0.000 0.787 138 D N -1.454 118.858 120.400 -0.147 0.000 2.352 138 D HA 0.274 4.928 4.640 0.023 0.000 0.236 138 D C 0.437 176.746 176.300 0.015 0.000 1.148 138 D CA -0.371 53.594 54.000 -0.058 0.000 0.844 138 D CB -0.431 40.341 40.800 -0.047 0.000 0.933 138 D HN 0.081 nan 8.370 nan 0.000 0.507 139 A N -0.163 122.685 122.820 0.046 0.000 2.313 139 A HA 0.319 4.653 4.320 0.023 0.000 0.261 139 A C 0.720 178.389 177.584 0.142 0.000 1.090 139 A CA -0.682 51.421 52.037 0.110 0.000 0.807 139 A CB 0.063 19.142 19.000 0.131 0.000 1.055 139 A HN 0.259 nan 8.150 nan 0.000 0.492 140 F N 1.673 121.639 119.950 0.026 0.000 2.069 140 F HA -0.069 4.471 4.527 0.023 0.000 0.298 140 F C 0.723 176.539 175.800 0.027 0.000 1.113 140 F CA 1.883 59.893 58.000 0.018 0.000 1.214 140 F CB -0.147 38.859 39.000 0.009 0.000 0.978 140 F HN 0.160 nan 8.300 nan 0.000 0.474 141 V N 2.767 122.664 119.914 -0.028 0.000 2.350 141 V HA 0.298 4.432 4.120 0.023 0.000 0.276 141 V C -2.282 173.860 176.094 0.080 0.000 1.028 141 V CA -1.986 60.269 62.300 -0.075 0.000 0.860 141 V CB 0.646 32.450 31.823 -0.032 0.000 0.990 141 V HN -0.011 nan 8.190 nan 0.000 0.453 142 P HA 0.356 nan 4.420 nan 0.000 0.267 142 P C -0.493 177.044 177.300 0.395 0.000 1.205 142 P CA 0.282 63.560 63.100 0.296 0.000 0.765 142 P CB 0.756 32.689 31.700 0.388 0.000 0.828 143 I N 2.687 123.541 120.570 0.474 0.000 2.913 143 I HA 0.454 4.638 4.170 0.023 0.000 0.302 143 I C -1.472 174.882 176.117 0.395 0.000 1.246 143 I CA -1.182 60.343 61.300 0.374 0.000 1.010 143 I CB 1.874 40.015 38.000 0.235 0.000 1.259 143 I HN 0.131 nan 8.210 nan 0.000 0.434 144 I N 5.502 126.241 120.570 0.281 0.000 2.410 144 I HA 0.350 4.534 4.170 0.023 0.000 0.286 144 I C -0.782 175.408 176.117 0.122 0.000 1.009 144 I CA -0.689 60.705 61.300 0.157 0.000 1.111 144 I CB 1.660 39.649 38.000 -0.018 0.000 1.262 144 I HN 0.389 nan 8.210 nan 0.000 0.443 145 K N 7.556 128.016 120.400 0.099 0.000 2.227 145 K HA 0.646 4.980 4.320 0.023 0.000 0.280 145 K C -0.627 176.004 176.600 0.051 0.000 1.041 145 K CA -0.294 56.037 56.287 0.073 0.000 0.905 145 K CB 1.421 33.963 32.500 0.069 0.000 1.068 145 K HN 0.544 nan 8.250 nan 0.000 0.470 146 I N -1.503 119.095 120.570 0.046 0.000 2.934 146 I HA 0.520 4.704 4.170 0.023 0.000 0.306 146 I C -1.136 175.022 176.117 0.068 0.000 1.110 146 I CA -1.130 60.201 61.300 0.052 0.000 1.019 146 I CB 2.137 40.166 38.000 0.048 0.000 1.227 146 I HN 0.293 nan 8.210 nan 0.000 0.434 147 K N 3.167 123.617 120.400 0.082 0.000 2.307 147 K HA 0.541 4.875 4.320 0.023 0.000 0.263 147 K C -2.101 174.589 176.600 0.150 0.000 0.973 147 K CA -0.511 55.828 56.287 0.088 0.000 0.846 147 K CB 1.461 33.986 32.500 0.041 0.000 1.100 147 K HN 0.611 nan 8.250 nan 0.000 0.438 148 F N 2.524 122.452 119.950 -0.037 0.000 2.507 148 F HA 0.188 4.729 4.527 0.023 0.000 0.328 148 F C -0.029 175.749 175.800 -0.036 0.000 1.136 148 F CA -0.295 57.679 58.000 -0.042 0.000 0.930 148 F CB 1.744 40.715 39.000 -0.048 0.000 1.166 148 F HN 0.690 nan 8.300 nan 0.000 0.436 149 S N 3.703 119.272 115.700 -0.218 0.000 3.549 149 S HA -0.175 4.309 4.470 0.023 0.000 0.366 149 S C 1.230 175.811 174.600 -0.033 0.000 1.012 149 S CA 1.198 59.323 58.200 -0.125 0.000 1.141 149 S CB -1.639 61.515 63.200 -0.077 0.000 0.910 149 S HN 1.861 nan 8.310 nan 0.000 0.471 150 G N -0.577 108.207 108.800 -0.026 0.000 2.212 150 G HA2 -0.328 3.646 3.960 0.023 0.000 0.266 150 G HA3 -0.328 3.646 3.960 0.023 0.000 0.266 150 G C 0.096 175.007 174.900 0.019 0.000 0.978 150 G CA 0.450 45.548 45.100 -0.004 0.000 0.632 150 G HN 0.751 nan 8.290 nan 0.000 0.537 151 I N 2.007 122.601 120.570 0.039 0.000 2.342 151 I HA 0.387 4.571 4.170 0.023 0.000 0.291 151 I C 0.432 176.575 176.117 0.043 0.000 1.010 151 I CA -0.452 60.870 61.300 0.037 0.000 1.308 151 I CB 1.744 39.763 38.000 0.032 0.000 1.400 151 I HN 0.020 nan 8.210 nan 0.000 0.488 152 S N 6.993 122.705 115.700 0.020 0.000 2.474 152 S HA 0.460 4.944 4.470 0.023 0.000 0.276 152 S C -0.113 174.482 174.600 -0.008 0.000 1.227 152 S CA -0.396 57.814 58.200 0.017 0.000 1.050 152 S CB 0.243 63.451 63.200 0.014 0.000 0.939 152 S HN 0.258 nan 8.310 nan 0.000 0.490 153 I N 3.162 123.733 120.570 0.000 0.000 2.433 153 I HA 0.392 4.576 4.170 0.023 0.000 0.292 153 I C -0.547 175.575 176.117 0.007 0.000 1.001 153 I CA -0.843 60.441 61.300 -0.026 0.000 1.119 153 I CB 1.827 39.797 38.000 -0.050 0.000 1.289 153 I HN 0.392 nan 8.210 nan 0.000 0.438 154 D N 6.912 127.315 120.400 0.004 0.000 2.349 154 D HA 0.511 5.165 4.640 0.023 0.000 0.232 154 D C -0.391 175.964 176.300 0.092 0.000 1.071 154 D CA -0.106 53.925 54.000 0.052 0.000 0.832 154 D CB 1.985 42.809 40.800 0.041 0.000 1.086 154 D HN 0.277 nan 8.370 nan 0.000 0.504 155 L N 3.601 124.914 121.223 0.150 0.000 2.305 155 L HA 0.512 4.866 4.340 0.023 0.000 0.284 155 L C 0.255 177.276 176.870 0.251 0.000 1.013 155 L CA -0.718 54.250 54.840 0.214 0.000 0.819 155 L CB 1.019 43.262 42.059 0.307 0.000 1.227 155 L HN 0.293 nan 8.230 nan 0.000 0.417 156 I N -0.402 120.240 120.570 0.119 0.000 2.910 156 I HA 0.695 4.879 4.170 0.023 0.000 0.310 156 I C -0.930 174.964 176.117 -0.372 0.000 1.043 156 I CA -0.641 60.631 61.300 -0.046 0.000 1.053 156 I CB 2.211 40.222 38.000 0.018 0.000 1.242 156 I HN 0.560 nan 8.210 nan 0.000 0.452 157 C N 3.828 122.774 119.300 -0.590 0.000 2.441 157 C HA 0.900 5.374 4.460 0.023 0.000 0.318 157 C C 0.036 174.791 174.990 -0.393 0.000 1.222 157 C CA 0.035 58.606 59.018 -0.746 0.000 1.474 157 C CB 0.566 27.450 27.740 -1.427 0.000 2.125 157 C HN 0.980 nan 8.230 nan 0.000 0.479 158 A N 5.536 128.178 122.820 -0.297 0.000 2.343 158 A HA 0.835 5.169 4.320 0.023 0.000 0.316 158 A C -0.642 176.836 177.584 -0.178 0.000 1.104 158 A CA -0.536 51.375 52.037 -0.211 0.000 0.768 158 A CB 0.829 19.711 19.000 -0.196 0.000 1.213 158 A HN 0.902 nan 8.150 nan 0.000 0.456 159 R N 4.003 124.416 120.500 -0.145 0.000 2.320 159 R HA 0.548 4.902 4.340 0.023 0.000 0.319 159 R C -1.370 174.870 176.300 -0.101 0.000 0.969 159 R CA -0.436 55.588 56.100 -0.126 0.000 0.857 159 R CB 0.379 30.616 30.300 -0.105 0.000 1.160 159 R HN 0.757 nan 8.270 nan 0.000 0.491 160 L N 2.445 123.610 121.223 -0.097 0.000 2.418 160 L HA 0.189 4.543 4.340 0.023 0.000 0.265 160 L C 0.621 177.459 176.870 -0.053 0.000 1.143 160 L CA -0.407 54.389 54.840 -0.072 0.000 0.809 160 L CB 0.812 42.833 42.059 -0.065 0.000 1.124 160 L HN 0.583 nan 8.230 nan 0.000 0.456 161 D N 1.819 122.197 120.400 -0.037 0.000 2.934 161 D HA 0.119 4.773 4.640 0.023 0.000 0.237 161 D C -0.549 175.744 176.300 -0.012 0.000 1.158 161 D CA 0.320 54.308 54.000 -0.021 0.000 0.971 161 D CB 0.057 40.847 40.800 -0.018 0.000 1.123 161 D HN 0.396 nan 8.370 nan 0.000 0.467 162 Q N 0.186 119.980 119.800 -0.009 0.000 2.391 162 Q HA 0.241 4.595 4.340 0.023 0.000 0.279 162 Q C -2.002 174.013 176.000 0.025 0.000 1.028 162 Q CA -1.622 54.182 55.803 0.002 0.000 0.836 162 Q CB 2.632 31.366 28.738 -0.007 0.000 1.414 162 Q HN 0.009 nan 8.270 nan 0.000 0.397 163 P HA -0.122 nan 4.420 nan 0.000 0.222 163 P C -0.551 176.812 177.300 0.105 0.000 1.153 163 P CA 1.078 64.231 63.100 0.089 0.000 0.798 163 P CB 0.735 32.460 31.700 0.042 0.000 0.796 164 Q N -0.846 118.983 119.800 0.048 0.000 2.389 164 Q HA 0.512 4.866 4.340 0.023 0.000 0.277 164 Q C -1.423 174.585 176.000 0.014 0.000 1.082 164 Q CA -0.879 54.947 55.803 0.037 0.000 0.810 164 Q CB 3.242 32.001 28.738 0.034 0.000 1.374 164 Q HN -0.304 nan 8.270 nan 0.000 0.422 165 V N 3.118 123.036 119.914 0.006 0.000 2.289 165 V HA 0.298 4.432 4.120 0.023 0.000 0.272 165 V C -2.172 173.935 176.094 0.022 0.000 1.026 165 V CA -1.483 60.826 62.300 0.015 0.000 0.807 165 V CB 0.761 32.586 31.823 0.004 0.000 1.044 165 V HN 0.598 nan 8.190 nan 0.000 0.443 166 P HA 0.229 nan 4.420 nan 0.000 0.274 166 P C 1.173 178.480 177.300 0.012 0.000 1.246 166 P CA -0.356 62.756 63.100 0.020 0.000 0.795 166 P CB 1.659 33.372 31.700 0.021 0.000 1.006 167 L N 0.831 122.051 121.223 -0.004 0.000 2.187 167 L HA -0.185 4.169 4.340 0.023 0.000 0.213 167 L C 2.143 178.995 176.870 -0.029 0.000 1.100 167 L CA 2.058 56.879 54.840 -0.032 0.000 0.765 167 L CB -0.587 41.455 42.059 -0.029 0.000 0.904 167 L HN 0.481 nan 8.230 nan 0.000 0.437 168 S N -0.932 114.770 115.700 0.002 0.000 2.593 168 S HA 0.033 4.517 4.470 0.023 0.000 0.217 168 S C 0.506 175.136 174.600 0.050 0.000 0.966 168 S CA -0.473 57.737 58.200 0.016 0.000 0.914 168 S CB -0.303 62.907 63.200 0.017 0.000 0.776 168 S HN 0.190 nan 8.310 nan 0.000 0.523 169 L N 3.946 125.218 121.223 0.082 0.000 2.410 169 L HA 0.422 4.776 4.340 0.023 0.000 0.273 169 L C 0.036 177.071 176.870 0.274 0.000 1.144 169 L CA 0.550 55.482 54.840 0.154 0.000 0.863 169 L CB 0.641 42.806 42.059 0.177 0.000 1.140 169 L HN 0.376 nan 8.230 nan 0.000 0.463 170 T N 2.534 117.198 114.554 0.182 0.000 2.885 170 T HA 0.462 4.825 4.350 0.023 0.000 0.285 170 T C 0.640 175.361 174.700 0.035 0.000 1.019 170 T CA -0.814 61.395 62.100 0.182 0.000 1.010 170 T CB 1.167 70.105 68.868 0.115 0.000 1.022 170 T HN 0.552 nan 8.240 nan 0.000 0.466 171 L N 2.040 123.212 121.223 -0.085 0.000 2.685 171 L HA 0.169 4.522 4.340 0.023 0.000 0.233 171 L C 2.283 179.089 176.870 -0.107 0.000 1.173 171 L CA -0.103 54.624 54.840 -0.188 0.000 0.961 171 L CB -0.191 41.614 42.059 -0.422 0.000 1.217 171 L HN 0.944 nan 8.230 nan 0.000 0.478 172 S N -2.340 113.330 115.700 -0.051 0.000 2.478 172 S HA -0.070 4.414 4.470 0.023 0.000 0.222 172 S C 0.788 175.374 174.600 -0.024 0.000 1.008 172 S CA -0.170 58.011 58.200 -0.032 0.000 0.928 172 S CB -0.100 63.091 63.200 -0.015 0.000 0.781 172 S HN 0.378 nan 8.310 nan 0.000 0.518 173 D N 1.953 122.338 120.400 -0.025 0.000 2.371 173 D HA 0.192 4.846 4.640 0.023 0.000 0.256 173 D C 0.920 177.206 176.300 -0.023 0.000 1.193 173 D CA 0.100 54.085 54.000 -0.024 0.000 0.881 173 D CB 0.929 41.716 40.800 -0.022 0.000 1.143 173 D HN 0.159 nan 8.370 nan 0.000 0.473 174 K N 2.696 123.079 120.400 -0.028 0.000 2.127 174 K HA -0.235 4.099 4.320 0.023 0.000 0.208 174 K C 1.204 177.797 176.600 -0.011 0.000 1.047 174 K CA 1.550 57.824 56.287 -0.021 0.000 0.927 174 K CB -0.129 32.295 32.500 -0.128 0.000 0.716 174 K HN 0.534 nan 8.250 nan 0.000 0.450 175 N N 0.667 119.351 118.700 -0.028 0.000 2.573 175 N HA -0.055 4.699 4.740 0.023 0.000 0.187 175 N C 1.212 176.713 175.510 -0.016 0.000 1.107 175 N CA 0.197 53.235 53.050 -0.020 0.000 0.918 175 N CB 0.013 38.486 38.487 -0.024 0.000 0.966 175 N HN 0.109 nan 8.380 nan 0.000 0.448 176 L N 0.136 121.346 121.223 -0.021 0.000 2.465 176 L HA -0.053 4.301 4.340 0.023 0.000 0.224 176 L C 1.300 178.151 176.870 -0.032 0.000 1.145 176 L CA 0.631 55.451 54.840 -0.033 0.000 0.834 176 L CB -0.151 41.876 42.059 -0.054 0.000 0.944 176 L HN 0.303 nan 8.230 nan 0.000 0.451 177 L N -0.237 120.982 121.223 -0.008 0.000 2.567 177 L HA 0.065 4.419 4.340 0.023 0.000 0.225 177 L C 1.262 178.136 176.870 0.006 0.000 1.119 177 L CA -0.243 54.598 54.840 0.002 0.000 0.871 177 L CB -0.401 41.690 42.059 0.054 0.000 1.036 177 L HN 0.309 nan 8.230 nan 0.000 0.459 178 R N 0.915 121.418 120.500 0.004 0.000 2.640 178 R HA -0.045 4.309 4.340 0.023 0.000 0.270 178 R C -0.037 176.259 176.300 -0.007 0.000 1.024 178 R CA -0.040 56.062 56.100 0.003 0.000 1.085 178 R CB -0.166 30.133 30.300 -0.002 0.000 0.963 178 R HN 0.165 nan 8.270 nan 0.000 0.426 179 N N 1.143 119.841 118.700 -0.004 0.000 2.714 179 N HA -0.184 4.570 4.740 0.023 0.000 0.252 179 N C -0.974 174.524 175.510 -0.019 0.000 1.014 179 N CA 1.118 54.162 53.050 -0.010 0.000 0.735 179 N CB -0.825 37.657 38.487 -0.009 0.000 0.924 179 N HN 0.542 nan 8.380 nan 0.000 0.540 180 L N 0.531 121.739 121.223 -0.024 0.000 2.334 180 L HA 0.368 4.722 4.340 0.023 0.000 0.273 180 L C 0.606 177.453 176.870 -0.039 0.000 1.013 180 L CA -1.055 53.761 54.840 -0.039 0.000 0.816 180 L CB 1.421 43.448 42.059 -0.053 0.000 1.278 180 L HN 0.084 nan 8.230 nan 0.000 0.431 181 D N -0.702 119.671 120.400 -0.044 0.000 2.354 181 D HA 0.065 4.719 4.640 0.023 0.000 0.247 181 D C 0.945 177.205 176.300 -0.066 0.000 1.138 181 D CA -0.668 53.305 54.000 -0.045 0.000 0.958 181 D CB 0.779 41.557 40.800 -0.037 0.000 1.144 181 D HN 0.661 nan 8.370 nan 0.000 0.458 182 E N 0.810 120.970 120.200 -0.067 0.000 2.130 182 E HA -0.330 4.033 4.350 0.023 0.000 0.196 182 E C 1.386 177.903 176.600 -0.139 0.000 0.998 182 E CA 0.994 57.339 56.400 -0.093 0.000 0.806 182 E CB -0.300 29.354 29.700 -0.077 0.000 0.738 182 E HN 0.435 nan 8.360 nan 0.000 0.459 183 K N 0.767 121.084 120.400 -0.138 0.000 2.032 183 K HA -0.150 4.184 4.320 0.023 0.000 0.209 183 K C 2.045 178.549 176.600 -0.160 0.000 1.048 183 K CA 1.832 58.015 56.287 -0.175 0.000 0.927 183 K CB -0.044 32.379 32.500 -0.129 0.000 0.712 183 K HN 0.162 nan 8.250 nan 0.000 0.441 184 D N 0.702 121.027 120.400 -0.125 0.000 2.117 184 D HA -0.165 4.489 4.640 0.023 0.000 0.197 184 D C 1.883 178.100 176.300 -0.139 0.000 0.987 184 D CA 0.707 54.630 54.000 -0.129 0.000 0.829 184 D CB -0.050 40.687 40.800 -0.105 0.000 0.961 184 D HN 0.038 nan 8.370 nan 0.000 0.460 185 L N 1.348 122.496 121.223 -0.125 0.000 2.013 185 L HA -0.183 4.171 4.340 0.023 0.000 0.212 185 L C 2.439 179.219 176.870 -0.150 0.000 1.073 185 L CA 1.592 56.358 54.840 -0.123 0.000 0.753 185 L CB -0.751 41.244 42.059 -0.107 0.000 0.890 185 L HN -0.001 nan 8.230 nan 0.000 0.432 186 R N -1.072 119.326 120.500 -0.170 0.000 2.081 186 R HA -0.136 4.218 4.340 0.023 0.000 0.235 186 R C 2.177 178.358 176.300 -0.198 0.000 1.131 186 R CA 1.380 57.367 56.100 -0.188 0.000 0.960 186 R CB -0.168 29.974 30.300 -0.263 0.000 0.856 186 R HN 0.463 nan 8.270 nan 0.000 0.436 187 A N 0.632 123.331 122.820 -0.202 0.000 1.972 187 A HA -0.122 4.212 4.320 0.023 0.000 0.219 187 A C 2.047 179.471 177.584 -0.268 0.000 1.169 187 A CA 1.086 52.993 52.037 -0.216 0.000 0.635 187 A CB -0.373 18.509 19.000 -0.198 0.000 0.810 187 A HN 0.267 nan 8.150 nan 0.000 0.446 188 L N -0.560 120.519 121.223 -0.241 0.000 2.240 188 L HA -0.111 4.243 4.340 0.023 0.000 0.211 188 L C 2.444 179.149 176.870 -0.274 0.000 1.106 188 L CA 0.962 55.644 54.840 -0.264 0.000 0.793 188 L CB -0.516 41.417 42.059 -0.210 0.000 0.927 188 L HN 0.584 nan 8.230 nan 0.000 0.446 189 N N 0.486 119.042 118.700 -0.239 0.000 2.120 189 N HA -0.165 4.589 4.740 0.023 0.000 0.188 189 N C 1.880 177.257 175.510 -0.221 0.000 1.024 189 N CA 1.282 54.217 53.050 -0.193 0.000 0.852 189 N CB 0.017 38.417 38.487 -0.145 0.000 1.003 189 N HN 0.324 nan 8.380 nan 0.000 0.424 190 G N -0.233 108.352 108.800 -0.358 0.000 2.440 190 G HA2 -0.218 3.756 3.960 0.023 0.000 0.218 190 G HA3 -0.218 3.756 3.960 0.023 0.000 0.218 190 G C 1.473 176.183 174.900 -0.315 0.000 1.154 190 G CA 1.338 46.190 45.100 -0.413 0.000 0.767 190 G HN 0.320 nan 8.290 nan 0.000 0.552 191 T N 0.407 114.706 114.554 -0.424 0.000 2.851 191 T HA -0.012 4.352 4.350 0.023 0.000 0.262 191 T C 2.526 177.162 174.700 -0.106 0.000 1.043 191 T CA 0.929 62.924 62.100 -0.175 0.000 1.140 191 T CB -0.092 68.627 68.868 -0.248 0.000 0.872 191 T HN 0.237 nan 8.240 nan 0.000 0.446 192 R N 0.497 120.903 120.500 -0.156 0.000 2.081 192 R HA -0.028 4.326 4.340 0.023 0.000 0.235 192 R C 2.487 178.758 176.300 -0.047 0.000 1.131 192 R CA 0.887 56.927 56.100 -0.100 0.000 0.960 192 R CB -0.762 29.476 30.300 -0.104 0.000 0.856 192 R HN 0.202 nan 8.270 nan 0.000 0.436 193 V N 0.863 120.751 119.914 -0.043 0.000 2.237 193 V HA -0.284 3.850 4.120 0.023 0.000 0.245 193 V C 2.583 178.691 176.094 0.024 0.000 1.046 193 V CA 2.443 64.738 62.300 -0.007 0.000 1.007 193 V CB -0.833 30.988 31.823 -0.002 0.000 0.638 193 V HN 0.584 nan 8.190 nan 0.000 0.445 194 T N -2.578 112.014 114.554 0.063 0.000 2.867 194 T HA -0.202 4.162 4.350 0.023 0.000 0.268 194 T C 1.559 176.300 174.700 0.069 0.000 1.057 194 T CA 1.478 63.639 62.100 0.101 0.000 1.136 194 T CB -0.477 68.500 68.868 0.182 0.000 0.874 194 T HN 0.382 nan 8.240 nan 0.000 0.466 195 D N 1.453 121.885 120.400 0.054 0.000 2.123 195 D HA -0.069 4.584 4.640 0.023 0.000 0.196 195 D C 2.196 178.497 176.300 0.002 0.000 0.992 195 D CA 1.187 55.208 54.000 0.036 0.000 0.833 195 D CB -0.254 40.562 40.800 0.028 0.000 0.954 195 D HN 0.607 nan 8.370 nan 0.000 0.455 196 E N -0.232 119.963 120.200 -0.009 0.000 2.107 196 E HA -0.051 4.313 4.350 0.023 0.000 0.191 196 E C 2.337 178.905 176.600 -0.053 0.000 0.982 196 E CA 0.137 56.521 56.400 -0.026 0.000 0.809 196 E CB 0.075 29.765 29.700 -0.017 0.000 0.756 196 E HN 0.260 nan 8.360 nan 0.000 0.459 197 I N 1.066 121.604 120.570 -0.053 0.000 2.151 197 I HA -0.338 3.846 4.170 0.023 0.000 0.243 197 I C 2.332 178.320 176.117 -0.215 0.000 1.080 197 I CA 1.130 62.361 61.300 -0.114 0.000 1.339 197 I CB -0.271 37.694 38.000 -0.058 0.000 1.039 197 I HN 0.171 nan 8.210 nan 0.000 0.409 198 L N 0.261 121.395 121.223 -0.150 0.000 2.079 198 L HA -0.229 4.125 4.340 0.023 0.000 0.210 198 L C 2.127 178.915 176.870 -0.136 0.000 1.081 198 L CA 1.544 56.292 54.840 -0.153 0.000 0.752 198 L CB -0.483 41.551 42.059 -0.043 0.000 0.896 198 L HN 0.326 nan 8.230 nan 0.000 0.433 199 E N -0.537 119.603 120.200 -0.100 0.000 2.489 199 E HA -0.007 4.357 4.350 0.023 0.000 0.193 199 E C 1.375 177.906 176.600 -0.115 0.000 1.057 199 E CA 0.149 56.496 56.400 -0.089 0.000 0.866 199 E CB 0.273 29.939 29.700 -0.057 0.000 0.916 199 E HN 0.471 nan 8.360 nan 0.000 0.500 200 L N 0.805 121.945 121.223 -0.139 0.000 2.818 200 L HA 0.219 4.573 4.340 0.023 0.000 0.243 200 L C -0.153 176.619 176.870 -0.164 0.000 1.185 200 L CA -0.195 54.564 54.840 -0.134 0.000 0.988 200 L CB 1.191 43.191 42.059 -0.099 0.000 1.292 200 L HN -0.075 nan 8.230 nan 0.000 0.519 201 V N 0.306 120.100 119.914 -0.201 0.000 2.604 201 V HA 0.353 4.487 4.120 0.023 0.000 0.305 201 V C -1.604 174.411 176.094 -0.131 0.000 1.043 201 V CA -1.353 60.828 62.300 -0.198 0.000 0.888 201 V CB 2.576 34.156 31.823 -0.404 0.000 0.995 201 V HN -0.052 nan 8.190 nan 0.000 0.429 202 P HA 0.024 nan 4.420 nan 0.000 0.215 202 P C -0.349 176.956 177.300 0.008 0.000 1.157 202 P CA 1.089 64.161 63.100 -0.047 0.000 0.856 202 P CB 0.249 31.995 31.700 0.077 0.000 0.786 203 K N -1.047 119.387 120.400 0.057 0.000 2.616 203 K HA 0.259 4.593 4.320 0.023 0.000 0.241 203 K C -2.391 174.275 176.600 0.110 0.000 0.961 203 K CA -1.724 54.608 56.287 0.075 0.000 0.942 203 K CB 2.105 34.661 32.500 0.095 0.000 1.153 203 K HN -0.155 nan 8.250 nan 0.000 0.452 204 P HA -0.247 nan 4.420 nan 0.000 0.216 204 P C 1.015 178.446 177.300 0.218 0.000 1.153 204 P CA 1.335 64.530 63.100 0.159 0.000 0.858 204 P CB 0.161 31.914 31.700 0.089 0.000 0.789 205 N N -0.344 118.434 118.700 0.130 0.000 2.166 205 N HA -0.101 4.653 4.740 0.023 0.000 0.186 205 N C 1.538 177.103 175.510 0.092 0.000 1.019 205 N CA 1.322 54.431 53.050 0.098 0.000 0.856 205 N CB -1.262 37.260 38.487 0.059 0.000 0.993 205 N HN 0.040 nan 8.380 nan 0.000 0.426 206 V N 1.039 121.019 119.914 0.111 0.000 2.358 206 V HA -0.183 3.950 4.120 0.023 0.000 0.246 206 V C 2.229 178.389 176.094 0.109 0.000 1.047 206 V CA 1.674 64.032 62.300 0.096 0.000 1.035 206 V CB -0.978 30.911 31.823 0.111 0.000 0.658 206 V HN 0.239 nan 8.190 nan 0.000 0.452 207 F N 1.405 121.371 119.950 0.025 0.000 2.102 207 F HA -0.184 4.357 4.527 0.023 0.000 0.298 207 F C 2.544 178.349 175.800 0.008 0.000 1.105 207 F CA 1.768 59.782 58.000 0.023 0.000 1.239 207 F CB -0.375 38.647 39.000 0.036 0.000 0.991 207 F HN -0.058 nan 8.300 nan 0.000 0.474 208 R N -0.014 120.401 120.500 -0.141 0.000 2.096 208 R HA -0.198 4.156 4.340 0.023 0.000 0.240 208 R C 2.116 178.266 176.300 -0.250 0.000 1.139 208 R CA 1.974 57.927 56.100 -0.246 0.000 0.952 208 R CB -0.752 29.546 30.300 -0.004 0.000 0.854 208 R HN 0.310 nan 8.270 nan 0.000 0.436 209 I N 0.579 121.070 120.570 -0.130 0.000 2.252 209 I HA -0.200 3.984 4.170 0.023 0.000 0.245 209 I C 2.389 178.383 176.117 -0.205 0.000 1.102 209 I CA 1.296 62.523 61.300 -0.121 0.000 1.385 209 I CB -0.707 37.264 38.000 -0.049 0.000 1.064 209 I HN 0.158 nan 8.210 nan 0.000 0.414 210 A N -0.166 122.525 122.820 -0.214 0.000 1.908 210 A HA -0.194 4.140 4.320 0.023 0.000 0.218 210 A C 2.408 179.790 177.584 -0.337 0.000 1.181 210 A CA 1.572 53.457 52.037 -0.252 0.000 0.627 210 A CB -0.943 17.948 19.000 -0.183 0.000 0.818 210 A HN 0.427 nan 8.150 nan 0.000 0.445 211 L N -1.028 119.937 121.223 -0.429 0.000 2.093 211 L HA -0.167 4.187 4.340 0.023 0.000 0.208 211 L C 2.849 179.542 176.870 -0.295 0.000 1.085 211 L CA 1.290 55.888 54.840 -0.403 0.000 0.755 211 L CB -0.339 41.355 42.059 -0.609 0.000 0.904 211 L HN 0.417 nan 8.230 nan 0.000 0.435 212 R N -0.477 119.836 120.500 -0.313 0.000 2.091 212 R HA -0.187 4.167 4.340 0.023 0.000 0.238 212 R C 2.299 178.418 176.300 -0.303 0.000 1.136 212 R CA 1.433 57.336 56.100 -0.329 0.000 0.959 212 R CB -0.476 29.571 30.300 -0.423 0.000 0.856 212 R HN 0.429 nan 8.270 nan 0.000 0.437 213 A N 1.477 124.148 122.820 -0.248 0.000 1.865 213 A HA -0.167 4.167 4.320 0.023 0.000 0.217 213 A C 2.076 179.656 177.584 -0.008 0.000 1.191 213 A CA 1.277 53.254 52.037 -0.101 0.000 0.623 213 A CB -0.418 18.562 19.000 -0.033 0.000 0.826 213 A HN 0.098 nan 8.150 nan 0.000 0.444 214 I N 0.136 120.603 120.570 -0.173 0.000 2.208 214 I HA -0.233 3.951 4.170 0.023 0.000 0.245 214 I C 2.258 178.339 176.117 -0.059 0.000 1.097 214 I CA 1.698 62.898 61.300 -0.167 0.000 1.363 214 I CB -1.280 36.479 38.000 -0.401 0.000 1.051 214 I HN 0.380 nan 8.210 nan 0.000 0.413 215 K N 0.115 120.441 120.400 -0.123 0.000 2.057 215 K HA -0.199 4.135 4.320 0.023 0.000 0.207 215 K C 2.073 178.548 176.600 -0.208 0.000 1.049 215 K CA 1.072 57.274 56.287 -0.142 0.000 0.931 215 K CB -0.381 32.038 32.500 -0.135 0.000 0.714 215 K HN 0.112 nan 8.250 nan 0.000 0.440 216 L N 0.535 121.634 121.223 -0.206 0.000 1.970 216 L HA -0.185 4.169 4.340 0.023 0.000 0.212 216 L C 2.131 178.985 176.870 -0.026 0.000 1.071 216 L CA 1.775 56.470 54.840 -0.242 0.000 0.751 216 L CB -0.750 40.996 42.059 -0.522 0.000 0.889 216 L HN 0.336 nan 8.230 nan 0.000 0.432 217 W N 0.497 121.811 121.300 0.024 0.000 2.315 217 W HA -0.332 4.343 4.660 0.025 0.000 0.323 217 W C 2.404 178.907 176.519 -0.027 0.000 1.233 217 W CA 3.061 60.509 57.345 0.173 0.000 1.267 217 W CB -0.816 28.811 29.460 0.279 0.000 1.160 217 W HN 0.290 nan 8.180 nan 0.000 0.474 218 A N 0.040 122.735 122.820 -0.209 0.000 1.892 218 A HA -0.336 3.998 4.320 0.023 0.000 0.218 218 A C 1.897 179.277 177.584 -0.340 0.000 1.188 218 A CA 2.394 54.103 52.037 -0.546 0.000 0.631 218 A CB -1.257 17.419 19.000 -0.540 0.000 0.822 218 A HN 0.566 nan 8.150 nan 0.000 0.447 219 Q N -0.867 118.761 119.800 -0.286 0.000 2.002 219 Q HA -0.165 4.188 4.340 0.023 0.000 0.204 219 Q C 2.438 178.295 176.000 -0.237 0.000 0.988 219 Q CA 1.961 57.586 55.803 -0.298 0.000 0.843 219 Q CB -0.112 28.414 28.738 -0.353 0.000 0.908 219 Q HN 0.560 nan 8.270 nan 0.000 0.420 220 R N -0.237 120.148 120.500 -0.190 0.000 2.092 220 R HA -0.013 4.341 4.340 0.023 0.000 0.231 220 R C 1.792 178.008 176.300 -0.140 0.000 1.119 220 R CA 0.860 56.895 56.100 -0.108 0.000 0.970 220 R CB -0.122 30.172 30.300 -0.008 0.000 0.864 220 R HN 0.159 nan 8.270 nan 0.000 0.440 221 R N 0.325 120.639 120.500 -0.309 0.000 2.323 221 R HA 0.131 4.484 4.340 0.023 0.000 0.198 221 R C 0.674 176.792 176.300 -0.304 0.000 0.988 221 R CA 0.500 56.391 56.100 -0.349 0.000 1.041 221 R CB -0.443 29.450 30.300 -0.678 0.000 0.926 221 R HN 0.254 nan 8.270 nan 0.000 0.476 222 A N 0.577 123.205 122.820 -0.321 0.000 2.734 222 A HA -0.149 4.185 4.320 0.023 0.000 0.296 222 A C 0.604 177.786 177.584 -0.671 0.000 1.474 222 A CA 0.868 52.657 52.037 -0.414 0.000 0.735 222 A CB -2.098 16.738 19.000 -0.273 0.000 1.062 222 A HN 0.272 nan 8.150 nan 0.000 0.463 223 V N -3.858 115.702 119.914 -0.589 0.000 2.872 223 V HA 0.632 4.765 4.120 0.023 0.000 0.367 223 V C -0.448 175.663 176.094 0.029 0.000 1.343 223 V CA 0.243 62.141 62.300 -0.669 0.000 1.219 223 V CB -0.278 31.370 31.823 -0.292 0.000 1.308 223 V HN 1.146 nan 8.190 nan 0.000 0.610 224 Y N 1.153 121.364 120.300 -0.147 0.000 2.445 224 Y HA 0.790 5.354 4.550 0.023 0.000 0.332 224 Y C -0.177 175.770 175.900 0.077 0.000 1.037 224 Y CA -0.018 58.177 58.100 0.158 0.000 1.296 224 Y CB 1.292 39.776 38.460 0.040 0.000 1.099 224 Y HN 0.530 nan 8.280 nan 0.000 0.496 225 A N 4.514 127.454 122.820 0.201 0.000 2.045 225 A HA 0.124 4.458 4.320 0.023 0.000 0.298 225 A C -0.484 177.177 177.584 0.128 0.000 1.052 225 A CA -0.494 51.672 52.037 0.217 0.000 0.961 225 A CB -0.199 19.014 19.000 0.355 0.000 1.350 225 A HN 0.829 nan 8.150 nan 0.000 0.352 226 N N 1.820 120.494 118.700 -0.044 0.000 2.069 226 N HA -0.169 4.585 4.740 0.023 0.000 0.191 226 N C 1.598 177.002 175.510 -0.176 0.000 1.031 226 N CA 2.193 55.157 53.050 -0.144 0.000 0.852 226 N CB -0.133 38.246 38.487 -0.179 0.000 1.018 226 N HN 0.800 nan 8.380 nan 0.000 0.423 227 I N -0.741 119.684 120.570 -0.241 0.000 2.335 227 I HA -0.254 3.930 4.170 0.023 0.000 0.251 227 I C 0.455 176.309 176.117 -0.438 0.000 1.129 227 I CA 1.299 62.354 61.300 -0.408 0.000 1.402 227 I CB -0.087 37.553 38.000 -0.600 0.000 1.069 227 I HN 0.163 nan 8.210 nan 0.000 0.424 228 F N 0.730 120.678 119.950 -0.003 0.000 2.692 228 F HA 0.318 4.859 4.527 0.023 0.000 0.303 228 F C 1.474 177.224 175.800 -0.083 0.000 1.114 228 F CA 0.439 58.448 58.000 0.016 0.000 1.361 228 F CB 0.367 39.430 39.000 0.106 0.000 1.063 228 F HN 0.196 nan 8.300 nan 0.000 0.550 229 G N 0.032 108.791 108.800 -0.070 0.000 2.130 229 G HA2 -0.275 3.699 3.960 0.023 0.000 0.216 229 G HA3 -0.275 3.699 3.960 0.023 0.000 0.216 229 G C -0.184 174.387 174.900 -0.548 0.000 0.999 229 G CA -0.579 44.342 45.100 -0.298 0.000 0.686 229 G HN 0.260 nan 8.290 nan 0.000 0.515 230 F N 0.045 119.931 119.950 -0.106 0.000 2.523 230 F HA 0.627 5.167 4.527 0.023 0.000 0.329 230 F C -1.958 173.682 175.800 -0.266 0.000 1.061 230 F CA -2.691 55.226 58.000 -0.139 0.000 0.967 230 F CB 1.720 40.711 39.000 -0.015 0.000 1.218 230 F HN -0.193 nan 8.300 nan 0.000 0.480 231 P HA 0.130 nan 4.420 nan 0.000 0.267 231 P C -0.116 176.872 177.300 -0.520 0.000 1.205 231 P CA 0.048 62.789 63.100 -0.598 0.000 0.765 231 P CB 0.417 31.302 31.700 -1.359 0.000 0.828 232 G N 1.938 110.460 108.800 -0.463 0.000 2.525 232 G HA2 0.370 4.344 3.960 0.023 0.000 0.287 232 G HA3 0.370 4.344 3.960 0.023 0.000 0.287 232 G C 1.353 176.070 174.900 -0.304 0.000 1.350 232 G CA -0.173 44.652 45.100 -0.459 0.000 1.039 232 G HN 0.504 nan 8.290 nan 0.000 0.513 233 G N -1.118 107.606 108.800 -0.127 0.000 2.491 233 G HA2 -0.216 3.758 3.960 0.023 0.000 0.218 233 G HA3 -0.216 3.758 3.960 0.023 0.000 0.218 233 G C 1.654 176.665 174.900 0.185 0.000 1.180 233 G CA 1.643 46.862 45.100 0.199 0.000 0.774 233 G HN 0.470 nan 8.290 nan 0.000 0.562 234 V N 1.450 121.421 119.914 0.095 0.000 2.427 234 V HA -0.072 4.062 4.120 0.023 0.000 0.248 234 V C 3.293 179.419 176.094 0.054 0.000 1.051 234 V CA 1.893 64.250 62.300 0.096 0.000 1.048 234 V CB -0.889 30.973 31.823 0.065 0.000 0.666 234 V HN 0.509 nan 8.190 nan 0.000 0.456 235 A N -0.674 122.108 122.820 -0.064 0.000 1.877 235 A HA -0.247 4.087 4.320 0.023 0.000 0.216 235 A C 1.984 179.537 177.584 -0.051 0.000 1.186 235 A CA 1.965 53.900 52.037 -0.170 0.000 0.620 235 A CB -0.926 17.835 19.000 -0.397 0.000 0.822 235 A HN 0.655 nan 8.150 nan 0.000 0.443 236 W N -0.380 120.971 121.300 0.085 0.000 2.358 236 W HA -0.077 4.596 4.660 0.022 0.000 0.303 236 W C 2.787 179.424 176.519 0.196 0.000 1.208 236 W CA 1.047 58.505 57.345 0.188 0.000 1.274 236 W CB -0.103 29.485 29.460 0.212 0.000 1.138 236 W HN 0.419 nan 8.180 nan 0.000 0.515 237 A N -0.016 123.040 122.820 0.393 0.000 1.902 237 A HA -0.235 4.099 4.320 0.023 0.000 0.217 237 A C 1.906 179.722 177.584 0.386 0.000 1.181 237 A CA 1.906 54.168 52.037 0.376 0.000 0.623 237 A CB -0.814 18.394 19.000 0.348 0.000 0.818 237 A HN 0.279 nan 8.150 nan 0.000 0.443 238 M N -0.827 118.915 119.600 0.237 0.000 2.132 238 M HA -0.051 4.443 4.480 0.023 0.000 0.263 238 M C 2.126 178.518 176.300 0.153 0.000 1.065 238 M CA 1.149 56.538 55.300 0.148 0.000 1.122 238 M CB -0.453 32.174 32.600 0.045 0.000 1.365 238 M HN 0.375 nan 8.290 nan 0.000 0.411 239 L N -0.611 120.722 121.223 0.184 0.000 2.012 239 L HA -0.214 4.140 4.340 0.023 0.000 0.210 239 L C 2.408 179.491 176.870 0.355 0.000 1.073 239 L CA 1.042 55.999 54.840 0.195 0.000 0.748 239 L CB -0.744 41.485 42.059 0.284 0.000 0.891 239 L HN 0.119 nan 8.230 nan 0.000 0.431 240 V N -0.080 120.130 119.914 0.494 0.000 2.343 240 V HA -0.287 3.847 4.120 0.023 0.000 0.247 240 V C 2.740 179.088 176.094 0.423 0.000 1.051 240 V CA 1.728 64.292 62.300 0.441 0.000 1.036 240 V CB -0.932 31.023 31.823 0.221 0.000 0.654 240 V HN 0.490 nan 8.190 nan 0.000 0.451 241 A N 0.471 123.551 122.820 0.432 0.000 1.908 241 A HA -0.288 4.046 4.320 0.023 0.000 0.218 241 A C 2.308 179.985 177.584 0.156 0.000 1.181 241 A CA 2.260 54.439 52.037 0.236 0.000 0.627 241 A CB -0.562 18.458 19.000 0.034 0.000 0.818 241 A HN 0.482 nan 8.150 nan 0.000 0.445 242 R N 0.084 120.665 120.500 0.136 0.000 2.091 242 R HA -0.119 4.235 4.340 0.023 0.000 0.238 242 R C 1.684 178.077 176.300 0.154 0.000 1.136 242 R CA 2.006 58.165 56.100 0.099 0.000 0.959 242 R CB -0.474 29.834 30.300 0.013 0.000 0.856 242 R HN 0.480 nan 8.270 nan 0.000 0.437 243 I N -0.219 120.474 120.570 0.205 0.000 2.439 243 I HA -0.213 3.971 4.170 0.023 0.000 0.251 243 I C 2.176 178.487 176.117 0.322 0.000 1.139 243 I CA 0.718 62.183 61.300 0.275 0.000 1.438 243 I CB -1.409 36.765 38.000 0.290 0.000 1.085 243 I HN 0.243 nan 8.210 nan 0.000 0.427 244 C N 0.596 120.059 119.300 0.271 0.000 2.422 244 C HA -0.158 4.316 4.460 0.023 0.000 0.279 244 C C 2.862 177.987 174.990 0.225 0.000 1.305 244 C CA 0.701 59.872 59.018 0.254 0.000 1.757 244 C CB -1.077 26.811 27.740 0.247 0.000 1.962 244 C HN 0.546 nan 8.230 nan 0.000 0.499 245 Q N 0.182 120.091 119.800 0.181 0.000 2.123 245 Q HA -0.018 4.336 4.340 0.023 0.000 0.199 245 Q C 2.077 178.168 176.000 0.153 0.000 0.966 245 Q CA 1.064 56.968 55.803 0.169 0.000 0.845 245 Q CB -0.172 28.640 28.738 0.123 0.000 0.907 245 Q HN 0.662 nan 8.270 nan 0.000 0.439 246 L N -0.669 120.607 121.223 0.088 0.000 2.362 246 L HA -0.106 4.248 4.340 0.023 0.000 0.219 246 L C 0.143 176.723 176.870 -0.484 0.000 1.134 246 L CA 0.771 55.506 54.840 -0.175 0.000 0.807 246 L CB 0.122 42.069 42.059 -0.186 0.000 0.927 246 L HN 0.232 nan 8.230 nan 0.000 0.447 247 Y N -2.106 118.256 120.300 0.103 0.000 2.535 247 Y HA 0.258 4.821 4.550 0.022 0.000 0.351 247 Y C -1.839 174.130 175.900 0.115 0.000 1.050 247 Y CA -1.762 56.390 58.100 0.087 0.000 1.168 247 Y CB 0.319 38.826 38.460 0.078 0.000 1.116 247 Y HN -0.085 nan 8.280 nan 0.000 0.654 248 P HA -0.080 nan 4.420 nan 0.000 0.218 248 P C 0.332 177.753 177.300 0.203 0.000 1.149 248 P CA 1.594 64.847 63.100 0.256 0.000 0.817 248 P CB 0.386 32.314 31.700 0.379 0.000 0.785 249 N N -1.256 117.546 118.700 0.170 0.000 2.236 249 N HA 0.219 4.973 4.740 0.023 0.000 0.196 249 N C 0.378 175.970 175.510 0.136 0.000 1.114 249 N CA -0.333 52.799 53.050 0.136 0.000 0.859 249 N CB 0.091 38.640 38.487 0.103 0.000 0.982 249 N HN 0.050 nan 8.380 nan 0.000 0.493 250 A N 0.857 123.779 122.820 0.171 0.000 2.406 250 A HA 0.309 4.643 4.320 0.023 0.000 0.243 250 A C 0.799 178.455 177.584 0.119 0.000 1.082 250 A CA -0.654 51.471 52.037 0.147 0.000 0.786 250 A CB -0.003 19.087 19.000 0.150 0.000 1.029 250 A HN 0.465 nan 8.150 nan 0.000 0.495 251 C N 0.142 119.505 119.300 0.105 0.000 2.403 251 C HA 0.612 5.086 4.460 0.023 0.000 0.361 251 C C 1.792 176.831 174.990 0.081 0.000 1.274 251 C CA 0.064 59.135 59.018 0.088 0.000 2.433 251 C CB 0.428 28.218 27.740 0.083 0.000 2.323 251 C HN 0.820 nan 8.230 nan 0.000 0.614 252 S N 0.976 116.703 115.700 0.046 0.000 2.368 252 S HA -0.095 4.389 4.470 0.023 0.000 0.225 252 S C 2.202 176.824 174.600 0.036 0.000 1.030 252 S CA 1.615 59.820 58.200 0.009 0.000 0.999 252 S CB -0.789 62.380 63.200 -0.051 0.000 0.844 252 S HN 1.080 nan 8.310 nan 0.000 0.459 253 A N 1.443 124.318 122.820 0.091 0.000 1.873 253 A HA -0.115 4.219 4.320 0.023 0.000 0.218 253 A C 2.373 180.232 177.584 0.460 0.000 1.193 253 A CA 1.889 54.110 52.037 0.306 0.000 0.629 253 A CB -1.194 18.014 19.000 0.348 0.000 0.826 253 A HN 0.334 nan 8.150 nan 0.000 0.447 254 V N 0.581 120.724 119.914 0.383 0.000 2.332 254 V HA -0.278 3.856 4.120 0.023 0.000 0.248 254 V C 2.472 178.545 176.094 -0.035 0.000 1.055 254 V CA 1.873 64.280 62.300 0.178 0.000 1.038 254 V CB -0.641 31.235 31.823 0.088 0.000 0.651 254 V HN 0.525 nan 8.190 nan 0.000 0.450 255 I N -0.445 120.119 120.570 -0.011 0.000 2.127 255 I HA -0.258 3.926 4.170 0.023 0.000 0.241 255 I C 2.411 178.489 176.117 -0.065 0.000 1.075 255 I CA 1.874 63.140 61.300 -0.057 0.000 1.334 255 I CB -1.069 36.940 38.000 0.015 0.000 1.040 255 I HN 0.292 nan 8.210 nan 0.000 0.405 256 L N 0.395 121.578 121.223 -0.067 0.000 2.013 256 L HA -0.307 4.047 4.340 0.023 0.000 0.212 256 L C 2.461 179.307 176.870 -0.040 0.000 1.073 256 L CA 2.012 56.747 54.840 -0.175 0.000 0.753 256 L CB -0.971 41.077 42.059 -0.019 0.000 0.890 256 L HN 0.458 nan 8.230 nan 0.000 0.432 257 N N 0.123 118.875 118.700 0.087 0.000 2.018 257 N HA -0.241 4.513 4.740 0.023 0.000 0.196 257 N C 2.024 177.524 175.510 -0.018 0.000 1.043 257 N CA 1.437 54.508 53.050 0.034 0.000 0.856 257 N CB 0.082 38.413 38.487 -0.261 0.000 1.042 257 N HN 0.169 nan 8.380 nan 0.000 0.423 258 R N 0.349 120.757 120.500 -0.152 0.000 2.152 258 R HA -0.096 4.258 4.340 0.023 0.000 0.232 258 R C 1.948 178.235 176.300 -0.022 0.000 1.117 258 R CA 0.560 56.562 56.100 -0.164 0.000 0.981 258 R CB -1.428 28.547 30.300 -0.542 0.000 0.870 258 R HN 0.482 nan 8.270 nan 0.000 0.451 259 F N 0.015 119.832 119.950 -0.221 0.000 2.146 259 F HA -0.137 4.403 4.527 0.022 0.000 0.298 259 F C 1.708 177.305 175.800 -0.338 0.000 1.096 259 F CA 1.312 59.135 58.000 -0.295 0.000 1.275 259 F CB -0.226 38.506 39.000 -0.446 0.000 1.008 259 F HN -0.110 nan 8.300 nan 0.000 0.480 260 F N 0.475 120.522 119.950 0.161 0.000 2.206 260 F HA -0.103 4.439 4.527 0.025 0.000 0.298 260 F C 2.188 177.957 175.800 -0.051 0.000 1.090 260 F CA 0.942 58.961 58.000 0.031 0.000 1.323 260 F CB -0.340 38.745 39.000 0.142 0.000 1.028 260 F HN -0.056 nan 8.300 nan 0.000 0.492 261 I N -0.143 120.514 120.570 0.144 0.000 2.202 261 I HA -0.272 3.912 4.170 0.023 0.000 0.242 261 I C 2.192 178.342 176.117 0.054 0.000 1.091 261 I CA 1.413 62.770 61.300 0.096 0.000 1.368 261 I CB -0.359 37.677 38.000 0.061 0.000 1.058 261 I HN 0.095 nan 8.210 nan 0.000 0.410 262 I N 0.079 120.656 120.570 0.012 0.000 2.286 262 I HA -0.229 3.955 4.170 0.023 0.000 0.245 262 I C 2.127 178.270 176.117 0.043 0.000 1.104 262 I CA 0.835 62.168 61.300 0.054 0.000 1.397 262 I CB -0.095 37.973 38.000 0.113 0.000 1.072 262 I HN 0.172 nan 8.210 nan 0.000 0.417 263 L N 0.465 121.548 121.223 -0.234 0.000 2.275 263 L HA -0.114 4.240 4.340 0.023 0.000 0.215 263 L C 2.671 179.575 176.870 0.057 0.000 1.119 263 L CA 1.789 56.441 54.840 -0.313 0.000 0.790 263 L CB -1.515 39.894 42.059 -1.083 0.000 0.919 263 L HN 0.353 nan 8.230 nan 0.000 0.443 264 S N -1.702 114.054 115.700 0.093 0.000 2.458 264 S HA -0.027 4.457 4.470 0.023 0.000 0.223 264 S C 1.451 176.228 174.600 0.295 0.000 1.019 264 S CA 0.177 58.591 58.200 0.357 0.000 0.937 264 S CB -0.076 63.338 63.200 0.356 0.000 0.788 264 S HN 0.495 nan 8.310 nan 0.000 0.511 265 E N 0.071 120.377 120.200 0.177 0.000 2.474 265 E HA 0.140 4.504 4.350 0.023 0.000 0.195 265 E C -0.109 176.500 176.600 0.016 0.000 1.039 265 E CA -0.614 55.846 56.400 0.100 0.000 0.881 265 E CB 0.136 29.866 29.700 0.050 0.000 0.970 265 E HN 0.555 nan 8.360 nan 0.000 0.486 266 W N 2.152 123.299 121.300 -0.255 0.000 2.231 266 W HA -0.013 4.660 4.660 0.021 0.000 0.341 266 W C 0.445 176.609 176.519 -0.591 0.000 1.298 266 W CA 0.209 57.192 57.345 -0.603 0.000 1.266 266 W CB 0.404 29.121 29.460 -1.239 0.000 1.172 266 W HN -0.039 nan 8.180 nan 0.000 0.568 267 N N 5.676 124.004 118.700 -0.621 0.000 3.193 267 N HA -0.026 4.728 4.740 0.023 0.000 0.312 267 N C -0.771 174.700 175.510 -0.064 0.000 1.261 267 N CA -0.223 52.654 53.050 -0.289 0.000 1.208 267 N CB -0.705 37.600 38.487 -0.302 0.000 1.471 267 N HN 0.242 nan 8.380 nan 0.000 0.548 268 W N 2.066 123.543 121.300 0.295 0.000 2.712 268 W HA 0.139 4.813 4.660 0.023 0.000 0.345 268 W C -1.476 175.158 176.519 0.192 0.000 1.424 268 W CA -1.220 56.304 57.345 0.298 0.000 1.375 268 W CB 0.524 30.128 29.460 0.240 0.000 1.483 268 W HN 0.429 nan 8.180 nan 0.000 0.561 269 P HA 0.003 nan 4.420 nan 0.000 0.323 269 P C -0.230 177.357 177.300 0.479 0.000 1.344 269 P CA -0.138 63.257 63.100 0.491 0.000 1.189 269 P CB 0.561 32.462 31.700 0.334 0.000 1.622 270 Q N 2.672 122.694 119.800 0.370 0.000 2.269 270 Q HA 0.096 4.450 4.340 0.023 0.000 0.300 270 Q C -2.013 174.287 176.000 0.501 0.000 1.070 270 Q CA -0.739 55.260 55.803 0.327 0.000 0.957 270 Q CB -0.179 28.615 28.738 0.094 0.000 1.131 270 Q HN 0.297 nan 8.270 nan 0.000 0.377 271 P HA 0.019 nan 4.420 nan 0.000 0.275 271 P C -0.350 177.095 177.300 0.240 0.000 1.228 271 P CA -0.242 62.994 63.100 0.226 0.000 0.786 271 P CB 0.810 32.520 31.700 0.018 0.000 0.927 272 V N 4.471 124.389 119.914 0.007 0.000 2.432 272 V HA 0.574 4.708 4.120 0.023 0.000 0.275 272 V C -0.092 175.968 176.094 -0.057 0.000 1.043 272 V CA -0.535 61.707 62.300 -0.097 0.000 0.925 272 V CB -0.187 31.344 31.823 -0.487 0.000 0.985 272 V HN 0.490 nan 8.190 nan 0.000 0.466 273 I N 3.677 124.261 120.570 0.024 0.000 2.730 273 I HA 0.509 4.693 4.170 0.023 0.000 0.298 273 I C -0.349 175.787 176.117 0.033 0.000 1.089 273 I CA -0.930 60.379 61.300 0.014 0.000 1.041 273 I CB 2.210 40.239 38.000 0.049 0.000 1.235 273 I HN 0.462 nan 8.210 nan 0.000 0.423 274 L N 3.369 124.601 121.223 0.016 0.000 2.529 274 L HA 0.349 4.702 4.340 0.023 0.000 0.223 274 L C 0.492 177.375 176.870 0.021 0.000 1.113 274 L CA 0.854 55.703 54.840 0.015 0.000 0.861 274 L CB -1.112 40.943 42.059 -0.007 0.000 1.012 274 L HN 0.862 nan 8.230 nan 0.000 0.461 275 K N -2.890 117.529 120.400 0.032 0.000 2.658 275 K HA 0.505 4.839 4.320 0.023 0.000 0.293 275 K C -2.975 173.657 176.600 0.054 0.000 1.026 275 K CA -1.647 54.662 56.287 0.036 0.000 0.871 275 K CB 0.322 32.834 32.500 0.021 0.000 1.524 275 K HN -0.410 nan 8.250 nan 0.000 0.400 276 P HA 0.101 nan 4.420 nan 0.000 0.268 276 P C -0.450 176.902 177.300 0.086 0.000 1.204 276 P CA -0.036 63.106 63.100 0.071 0.000 0.768 276 P CB 0.278 32.012 31.700 0.057 0.000 0.842 277 I N 2.936 123.576 120.570 0.117 0.000 2.692 277 I HA 0.025 4.209 4.170 0.023 0.000 0.284 277 I C 1.386 177.584 176.117 0.134 0.000 1.159 277 I CA 0.295 61.682 61.300 0.146 0.000 1.423 277 I CB 0.176 38.300 38.000 0.206 0.000 1.380 277 I HN 0.473 nan 8.210 nan 0.000 0.580 278 E N 4.924 125.217 120.200 0.155 0.000 2.249 278 E HA 0.430 4.794 4.350 0.023 0.000 0.263 278 E C -1.319 175.391 176.600 0.184 0.000 0.950 278 E CA -0.944 55.533 56.400 0.129 0.000 0.827 278 E CB 1.848 31.591 29.700 0.072 0.000 1.220 278 E HN 0.356 nan 8.360 nan 0.000 0.411 279 D N -0.348 120.105 120.400 0.089 0.000 2.451 279 D HA 0.617 5.271 4.640 0.023 0.000 0.259 279 D C -0.072 176.123 176.300 -0.175 0.000 1.201 279 D CA 0.035 54.085 54.000 0.082 0.000 1.028 279 D CB 1.440 42.251 40.800 0.019 0.000 1.095 279 D HN 0.664 nan 8.370 nan 0.000 0.539 280 G N -0.894 107.799 108.800 -0.178 0.000 2.495 280 G HA2 0.332 4.306 3.960 0.023 0.000 0.294 280 G HA3 0.332 4.306 3.960 0.023 0.000 0.294 280 G C -2.360 172.484 174.900 -0.094 0.000 1.397 280 G CA -0.679 44.124 45.100 -0.495 0.000 0.790 280 G HN 0.269 nan 8.290 nan 0.000 0.486 281 P HA 0.192 nan 4.420 nan 0.000 0.241 281 P C 0.360 177.700 177.300 0.067 0.000 1.191 281 P CA 0.204 63.303 63.100 -0.000 0.000 0.771 281 P CB 0.352 32.038 31.700 -0.023 0.000 0.929 282 L N 0.263 121.580 121.223 0.157 0.000 2.360 282 L HA 0.269 4.623 4.340 0.023 0.000 0.271 282 L C 0.989 177.929 176.870 0.116 0.000 1.057 282 L CA -0.873 54.052 54.840 0.141 0.000 0.803 282 L CB 0.721 42.888 42.059 0.179 0.000 1.207 282 L HN -0.321 nan 8.230 nan 0.000 0.445 283 Q N 2.588 122.428 119.800 0.067 0.000 3.141 283 Q HA 0.148 4.502 4.340 0.023 0.000 0.304 283 Q C -0.624 175.395 176.000 0.032 0.000 1.305 283 Q CA -0.060 55.773 55.803 0.051 0.000 0.929 283 Q CB -0.601 28.157 28.738 0.034 0.000 1.701 283 Q HN 0.441 nan 8.270 nan 0.000 0.483 284 V N -2.268 117.663 119.914 0.029 0.000 2.555 284 V HA 0.530 4.663 4.120 0.023 0.000 0.302 284 V C 0.131 176.202 176.094 -0.038 0.000 1.038 284 V CA -1.426 60.851 62.300 -0.039 0.000 0.887 284 V CB 2.300 34.048 31.823 -0.125 0.000 0.991 284 V HN 0.307 nan 8.190 nan 0.000 0.434 285 R N 2.759 123.222 120.500 -0.061 0.000 2.449 285 R HA 0.499 4.853 4.340 0.023 0.000 0.296 285 R C -0.911 175.342 176.300 -0.079 0.000 1.047 285 R CA -0.080 55.972 56.100 -0.080 0.000 1.018 285 R CB 0.817 30.989 30.300 -0.212 0.000 0.962 285 R HN 0.763 nan 8.270 nan 0.000 0.428 286 V N 5.573 125.499 119.914 0.019 0.000 2.630 286 V HA 0.168 4.302 4.120 0.023 0.000 0.305 286 V C -0.322 175.862 176.094 0.150 0.000 1.046 286 V CA -0.933 61.414 62.300 0.079 0.000 0.934 286 V CB 1.395 33.303 31.823 0.143 0.000 1.003 286 V HN 0.842 nan 8.190 nan 0.000 0.451 287 W N 5.495 126.812 121.300 0.028 0.000 2.385 287 W HA 0.151 4.825 4.660 0.024 0.000 0.336 287 W C 0.473 177.079 176.519 0.145 0.000 1.351 287 W CA 0.729 58.122 57.345 0.079 0.000 1.295 287 W CB 0.109 29.627 29.460 0.095 0.000 1.239 287 W HN 0.650 nan 8.180 nan 0.000 0.565 288 N N 7.996 126.438 118.700 -0.430 0.000 2.932 288 N HA 0.088 4.842 4.740 0.023 0.000 0.242 288 N C -2.096 173.132 175.510 -0.471 0.000 1.351 288 N CA -1.141 51.706 53.050 -0.337 0.000 0.785 288 N CB 1.366 39.856 38.487 0.006 0.000 1.501 288 N HN 0.101 nan 8.380 nan 0.000 0.584 289 P HA -0.125 nan 4.420 nan 0.000 0.222 289 P C 1.089 178.226 177.300 -0.272 0.000 1.147 289 P CA 0.904 63.691 63.100 -0.521 0.000 0.790 289 P CB 0.642 32.052 31.700 -0.483 0.000 0.780 290 K N -0.169 120.090 120.400 -0.235 0.000 2.155 290 K HA -0.007 4.327 4.320 0.023 0.000 0.203 290 K C 1.925 178.396 176.600 -0.214 0.000 1.052 290 K CA 0.858 57.042 56.287 -0.172 0.000 0.948 290 K CB -0.157 32.266 32.500 -0.129 0.000 0.728 290 K HN 0.132 nan 8.250 nan 0.000 0.448 291 I N -0.543 119.839 120.570 -0.314 0.000 3.081 291 I HA -0.033 4.151 4.170 0.023 0.000 0.274 291 I C -0.052 175.680 176.117 -0.642 0.000 1.178 291 I CA 0.017 61.002 61.300 -0.524 0.000 1.460 291 I CB 0.437 38.002 38.000 -0.726 0.000 1.137 291 I HN -0.051 nan 8.210 nan 0.000 0.443 292 Y N -0.015 120.180 120.300 -0.175 0.000 2.328 292 Y HA 0.487 5.051 4.550 0.023 0.000 0.336 292 Y C 1.063 176.856 175.900 -0.180 0.000 0.960 292 Y CA -0.767 57.234 58.100 -0.166 0.000 1.134 292 Y CB 1.538 39.886 38.460 -0.186 0.000 1.166 292 Y HN -0.101 nan 8.280 nan 0.000 0.464 293 A N 2.532 125.358 122.820 0.010 0.000 1.940 293 A HA -0.205 4.129 4.320 0.023 0.000 0.219 293 A C 2.119 179.669 177.584 -0.057 0.000 1.176 293 A CA 1.767 53.785 52.037 -0.032 0.000 0.631 293 A CB -0.308 18.681 19.000 -0.018 0.000 0.814 293 A HN 0.850 nan 8.150 nan 0.000 0.446 294 Q N -0.384 119.388 119.800 -0.048 0.000 2.230 294 Q HA -0.174 4.180 4.340 0.023 0.000 0.202 294 Q C 0.709 176.503 176.000 -0.345 0.000 0.963 294 Q CA 1.566 57.307 55.803 -0.103 0.000 0.866 294 Q CB -0.599 28.115 28.738 -0.040 0.000 0.931 294 Q HN 0.545 nan 8.270 nan 0.000 0.452 295 D N 1.597 121.780 120.400 -0.362 0.000 2.097 295 D HA -0.108 4.546 4.640 0.023 0.000 0.197 295 D C 2.006 178.067 176.300 -0.398 0.000 0.984 295 D CA 1.067 54.710 54.000 -0.594 0.000 0.826 295 D CB -0.251 40.141 40.800 -0.681 0.000 0.973 295 D HN 0.245 nan 8.370 nan 0.000 0.460 296 R N 0.563 120.918 120.500 -0.242 0.000 2.139 296 R HA -0.128 4.226 4.340 0.023 0.000 0.243 296 R C 2.060 178.351 176.300 -0.015 0.000 1.145 296 R CA 1.592 57.636 56.100 -0.093 0.000 0.976 296 R CB -0.058 30.193 30.300 -0.083 0.000 0.866 296 R HN 0.182 nan 8.270 nan 0.000 0.449 297 S N -1.081 114.583 115.700 -0.061 0.000 2.558 297 S HA -0.018 4.465 4.470 0.023 0.000 0.217 297 S C 0.069 174.747 174.600 0.130 0.000 0.975 297 S CA -0.341 57.874 58.200 0.025 0.000 0.912 297 S CB -0.234 62.976 63.200 0.016 0.000 0.776 297 S HN 0.379 nan 8.310 nan 0.000 0.526 298 H N 1.206 120.383 119.070 0.179 0.000 2.928 298 H HA 0.216 4.786 4.556 0.023 0.000 0.338 298 H C 1.250 176.668 175.328 0.150 0.000 1.047 298 H CA -0.183 55.972 56.048 0.178 0.000 1.435 298 H CB 0.638 30.575 29.762 0.292 0.000 1.428 298 H HN 0.291 nan 8.280 nan 0.000 0.590 299 R N 2.182 122.792 120.500 0.183 0.000 2.175 299 R HA 0.171 4.525 4.340 0.023 0.000 0.202 299 R C 0.160 176.499 176.300 0.065 0.000 1.018 299 R CA 0.692 56.858 56.100 0.109 0.000 1.029 299 R CB 0.608 30.917 30.300 0.016 0.000 0.959 299 R HN 0.550 nan 8.270 nan 0.000 0.480 300 M N 1.529 121.064 119.600 -0.109 0.000 2.389 300 M HA 0.321 4.815 4.480 0.023 0.000 0.206 300 M C -2.606 173.583 176.300 -0.184 0.000 0.976 300 M CA -1.878 53.192 55.300 -0.384 0.000 0.648 300 M CB 2.161 34.145 32.600 -1.026 0.000 1.474 300 M HN -0.294 nan 8.290 nan 0.000 0.398 301 P HA 0.190 nan 4.420 nan 0.000 0.276 301 P C -0.720 176.493 177.300 -0.145 0.000 1.235 301 P CA -0.193 62.858 63.100 -0.081 0.000 0.772 301 P CB 0.953 32.636 31.700 -0.028 0.000 0.871 302 V N 5.494 125.244 119.914 -0.274 0.000 2.409 302 V HA 0.298 4.432 4.120 0.023 0.000 0.290 302 V C -0.014 175.905 176.094 -0.292 0.000 1.017 302 V CA -0.575 61.578 62.300 -0.245 0.000 0.841 302 V CB 1.313 33.002 31.823 -0.223 0.000 1.003 302 V HN 0.383 nan 8.190 nan 0.000 0.426 303 I N 4.095 124.491 120.570 -0.291 0.000 2.331 303 I HA 0.337 4.521 4.170 0.023 0.000 0.292 303 I C 1.014 177.048 176.117 -0.138 0.000 0.998 303 I CA -0.121 61.006 61.300 -0.289 0.000 1.267 303 I CB 1.700 39.493 38.000 -0.345 0.000 1.386 303 I HN 0.705 nan 8.210 nan 0.000 0.476 304 T N 4.143 118.638 114.554 -0.099 0.000 2.918 304 T HA 0.259 4.622 4.350 0.023 0.000 0.302 304 T C -1.876 172.814 174.700 -0.018 0.000 1.045 304 T CA -1.071 61.002 62.100 -0.045 0.000 1.114 304 T CB 1.133 69.981 68.868 -0.033 0.000 0.965 304 T HN 0.425 nan 8.240 nan 0.000 0.540 305 P HA 0.239 nan 4.420 nan 0.000 0.228 305 P C 0.426 177.748 177.300 0.036 0.000 1.166 305 P CA 0.085 63.195 63.100 0.017 0.000 0.812 305 P CB -0.082 31.621 31.700 0.005 0.000 0.857 306 A N 0.366 123.199 122.820 0.022 0.000 2.520 306 A HA 0.061 4.395 4.320 0.023 0.000 0.245 306 A C -0.095 177.531 177.584 0.070 0.000 1.072 306 A CA -0.190 51.870 52.037 0.038 0.000 0.761 306 A CB -1.038 17.962 19.000 -0.000 0.000 1.004 306 A HN 0.150 nan 8.150 nan 0.000 0.499 307 Y N 4.618 124.913 120.300 -0.008 0.000 2.914 307 Y HA 0.068 4.631 4.550 0.023 0.000 0.348 307 Y C -1.345 174.550 175.900 -0.009 0.000 1.278 307 Y CA -0.402 57.698 58.100 0.000 0.000 1.491 307 Y CB -0.117 38.340 38.460 -0.004 0.000 1.334 307 Y HN 0.680 nan 8.280 nan 0.000 0.650 308 P HA -0.228 nan 4.420 nan 0.000 0.220 308 P C -0.513 176.688 177.300 -0.164 0.000 1.000 308 P CA 0.781 63.552 63.100 -0.548 0.000 0.905 308 P CB -0.283 31.136 31.700 -0.468 0.000 0.858 309 S N 3.806 119.492 115.700 -0.024 0.000 2.575 309 S HA 0.188 4.671 4.470 0.023 0.000 0.295 309 S C 0.468 175.116 174.600 0.080 0.000 1.267 309 S CA 0.042 58.274 58.200 0.053 0.000 1.074 309 S CB -0.149 63.131 63.200 0.133 0.000 0.829 309 S HN 0.512 nan 8.310 nan 0.000 0.497 310 M N 4.144 123.766 119.600 0.036 0.000 2.619 310 M HA 0.441 4.935 4.480 0.023 0.000 0.297 310 M C -1.225 175.043 176.300 -0.052 0.000 1.229 310 M CA -0.717 54.615 55.300 0.054 0.000 0.860 310 M CB 1.699 34.307 32.600 0.013 0.000 1.741 310 M HN 0.633 nan 8.290 nan 0.000 0.462 311 C N 2.917 122.189 119.300 -0.047 0.000 2.325 311 C HA 0.739 5.213 4.460 0.023 0.000 0.347 311 C C 1.245 176.156 174.990 -0.131 0.000 1.263 311 C CA 0.218 59.084 59.018 -0.253 0.000 1.806 311 C CB -0.253 27.272 27.740 -0.358 0.000 2.405 311 C HN 0.891 nan 8.230 nan 0.000 0.537 312 A N 3.928 126.632 122.820 -0.192 0.000 2.337 312 A HA 0.232 4.566 4.320 0.023 0.000 0.227 312 A C 1.225 178.624 177.584 -0.309 0.000 1.259 312 A CA 0.786 52.724 52.037 -0.165 0.000 0.870 312 A CB -0.423 18.491 19.000 -0.144 0.000 0.927 312 A HN 1.144 nan 8.150 nan 0.000 0.497 313 T N -3.256 111.067 114.554 -0.385 0.000 3.571 313 T HA 0.166 4.530 4.350 0.023 0.000 0.292 313 T C 1.064 175.460 174.700 -0.506 0.000 0.994 313 T CA 0.146 61.961 62.100 -0.474 0.000 0.996 313 T CB -0.897 67.719 68.868 -0.420 0.000 1.185 313 T HN 0.603 nan 8.240 nan 0.000 0.482 314 H N 1.596 120.421 119.070 -0.409 0.000 2.353 314 H HA -0.098 4.472 4.556 0.023 0.000 0.298 314 H C 1.153 176.378 175.328 -0.173 0.000 1.103 314 H CA 1.635 57.454 56.048 -0.381 0.000 1.293 314 H CB -0.608 29.044 29.762 -0.183 0.000 1.372 314 H HN 0.302 nan 8.280 nan 0.000 0.501 315 N N 1.183 119.649 118.700 -0.389 0.000 2.512 315 N HA 0.052 4.806 4.740 0.023 0.000 0.183 315 N C 0.704 176.080 175.510 -0.222 0.000 1.073 315 N CA 0.157 53.066 53.050 -0.235 0.000 0.911 315 N CB -0.052 38.258 38.487 -0.294 0.000 0.964 315 N HN 0.388 nan 8.380 nan 0.000 0.447 316 I N 1.370 121.778 120.570 -0.270 0.000 2.710 316 I HA -0.078 4.106 4.170 0.023 0.000 0.286 316 I C 1.067 177.067 176.117 -0.196 0.000 1.181 316 I CA 0.294 61.420 61.300 -0.290 0.000 1.430 316 I CB 0.362 38.171 38.000 -0.319 0.000 1.367 316 I HN 0.088 nan 8.210 nan 0.000 0.577 317 T N 0.932 115.354 114.554 -0.219 0.000 2.927 317 T HA 0.240 4.604 4.350 0.023 0.000 0.286 317 T C 0.781 175.400 174.700 -0.135 0.000 1.040 317 T CA -0.768 61.249 62.100 -0.139 0.000 1.010 317 T CB 1.902 70.692 68.868 -0.131 0.000 1.177 317 T HN 0.715 nan 8.240 nan 0.000 0.546 318 E N 0.502 120.654 120.200 -0.080 0.000 2.070 318 E HA -0.176 4.188 4.350 0.023 0.000 0.197 318 E C 1.950 178.502 176.600 -0.081 0.000 1.004 318 E CA 1.783 58.148 56.400 -0.058 0.000 0.805 318 E CB -0.294 29.390 29.700 -0.027 0.000 0.744 318 E HN 0.639 nan 8.360 nan 0.000 0.451 319 S N -0.382 115.259 115.700 -0.098 0.000 2.368 319 S HA -0.139 4.345 4.470 0.023 0.000 0.224 319 S C 2.130 176.622 174.600 -0.179 0.000 1.029 319 S CA 1.612 59.746 58.200 -0.109 0.000 0.988 319 S CB -0.376 62.768 63.200 -0.094 0.000 0.838 319 S HN 0.608 nan 8.310 nan 0.000 0.462 320 T N 0.754 115.137 114.554 -0.285 0.000 2.867 320 T HA -0.026 4.338 4.350 0.023 0.000 0.268 320 T C 1.646 176.168 174.700 -0.297 0.000 1.057 320 T CA 1.305 63.120 62.100 -0.476 0.000 1.136 320 T CB -0.308 67.964 68.868 -0.993 0.000 0.874 320 T HN 0.401 nan 8.240 nan 0.000 0.466 321 K N 1.268 121.527 120.400 -0.235 0.000 2.147 321 K HA -0.068 4.266 4.320 0.023 0.000 0.205 321 K C 2.379 178.923 176.600 -0.094 0.000 1.049 321 K CA 1.001 57.176 56.287 -0.187 0.000 0.936 321 K CB -0.099 32.297 32.500 -0.173 0.000 0.722 321 K HN 0.298 nan 8.250 nan 0.000 0.446 322 K N 0.226 120.586 120.400 -0.068 0.000 2.057 322 K HA -0.091 4.243 4.320 0.023 0.000 0.206 322 K C 2.016 178.618 176.600 0.004 0.000 1.050 322 K CA 1.446 57.727 56.287 -0.010 0.000 0.935 322 K CB -0.005 32.494 32.500 -0.003 0.000 0.715 322 K HN 0.001 nan 8.250 nan 0.000 0.439 323 V N 1.876 121.773 119.914 -0.028 0.000 2.261 323 V HA -0.257 3.877 4.120 0.023 0.000 0.246 323 V C 2.227 178.341 176.094 0.033 0.000 1.047 323 V CA 1.631 63.939 62.300 0.013 0.000 1.015 323 V CB -0.392 31.418 31.823 -0.022 0.000 0.642 323 V HN 0.267 nan 8.190 nan 0.000 0.446 324 I N -0.341 120.242 120.570 0.022 0.000 2.118 324 I HA -0.310 3.874 4.170 0.023 0.000 0.241 324 I C 2.417 178.348 176.117 -0.309 0.000 1.070 324 I CA 1.784 63.002 61.300 -0.136 0.000 1.327 324 I CB -0.428 37.493 38.000 -0.132 0.000 1.034 324 I HN 0.253 nan 8.210 nan 0.000 0.405 325 L N -0.101 121.089 121.223 -0.056 0.000 2.042 325 L HA -0.285 4.069 4.340 0.023 0.000 0.210 325 L C 2.674 179.650 176.870 0.177 0.000 1.076 325 L CA 1.563 56.505 54.840 0.169 0.000 0.749 325 L CB -0.598 41.586 42.059 0.209 0.000 0.893 325 L HN 0.351 nan 8.230 nan 0.000 0.432 326 Q N -0.518 119.346 119.800 0.106 0.000 2.050 326 Q HA -0.209 4.144 4.340 0.023 0.000 0.202 326 Q C 2.230 178.310 176.000 0.133 0.000 0.980 326 Q CA 1.414 57.285 55.803 0.114 0.000 0.840 326 Q CB 0.022 28.813 28.738 0.088 0.000 0.898 326 Q HN 0.348 nan 8.270 nan 0.000 0.424 327 E N -0.069 120.193 120.200 0.103 0.000 2.110 327 E HA -0.157 4.207 4.350 0.023 0.000 0.193 327 E C 1.772 178.609 176.600 0.395 0.000 0.988 327 E CA 0.931 57.447 56.400 0.193 0.000 0.804 327 E CB -0.136 29.618 29.700 0.089 0.000 0.745 327 E HN 0.314 nan 8.360 nan 0.000 0.458 328 F N 0.419 120.645 119.950 0.460 0.000 2.146 328 F HA -0.128 4.413 4.527 0.024 0.000 0.298 328 F C 2.511 178.416 175.800 0.175 0.000 1.096 328 F CA 0.406 58.658 58.000 0.421 0.000 1.275 328 F CB -1.170 38.111 39.000 0.469 0.000 1.008 328 F HN -0.150 nan 8.300 nan 0.000 0.480 329 V N 0.164 120.288 119.914 0.349 0.000 2.407 329 V HA -0.274 3.860 4.120 0.023 0.000 0.248 329 V C 2.602 178.752 176.094 0.094 0.000 1.055 329 V CA 1.937 64.358 62.300 0.202 0.000 1.049 329 V CB -0.673 31.254 31.823 0.174 0.000 0.662 329 V HN 0.249 nan 8.190 nan 0.000 0.455 330 R N 0.238 120.783 120.500 0.075 0.000 2.096 330 R HA -0.135 4.219 4.340 0.023 0.000 0.235 330 R C 2.359 178.578 176.300 -0.135 0.000 1.127 330 R CA 1.677 57.780 56.100 0.005 0.000 0.968 330 R CB -0.697 29.632 30.300 0.049 0.000 0.861 330 R HN 0.543 nan 8.270 nan 0.000 0.440 331 G N 0.060 108.645 108.800 -0.359 0.000 2.440 331 G HA2 -0.219 3.755 3.960 0.023 0.000 0.218 331 G HA3 -0.219 3.755 3.960 0.023 0.000 0.218 331 G C 1.394 176.023 174.900 -0.452 0.000 1.154 331 G CA 0.910 45.347 45.100 -1.106 0.000 0.767 331 G HN 0.230 nan 8.290 nan 0.000 0.552 332 V N 0.285 120.128 119.914 -0.119 0.000 2.407 332 V HA -0.232 3.902 4.120 0.023 0.000 0.248 332 V C 2.850 178.943 176.094 -0.003 0.000 1.055 332 V CA 2.288 64.615 62.300 0.046 0.000 1.049 332 V CB -0.494 31.391 31.823 0.103 0.000 0.662 332 V HN 0.402 nan 8.190 nan 0.000 0.455 333 Q N -0.748 119.035 119.800 -0.029 0.000 2.096 333 Q HA 0.011 4.365 4.340 0.023 0.000 0.197 333 Q C 2.227 178.193 176.000 -0.056 0.000 0.964 333 Q CA 1.365 57.151 55.803 -0.029 0.000 0.838 333 Q CB -0.088 28.640 28.738 -0.018 0.000 0.906 333 Q HN 0.573 nan 8.270 nan 0.000 0.444 334 I N 0.493 121.007 120.570 -0.094 0.000 2.202 334 I HA -0.250 3.934 4.170 0.023 0.000 0.242 334 I C 2.463 178.494 176.117 -0.144 0.000 1.091 334 I CA 1.569 62.794 61.300 -0.126 0.000 1.368 334 I CB -0.504 37.408 38.000 -0.146 0.000 1.058 334 I HN 0.360 nan 8.210 nan 0.000 0.410 335 T N -2.020 112.476 114.554 -0.097 0.000 2.821 335 T HA -0.134 4.230 4.350 0.023 0.000 0.267 335 T C 1.511 176.251 174.700 0.066 0.000 1.046 335 T CA 1.570 63.654 62.100 -0.027 0.000 1.139 335 T CB -0.852 68.112 68.868 0.160 0.000 0.871 335 T HN 0.397 nan 8.240 nan 0.000 0.454 336 N N 1.313 120.022 118.700 0.015 0.000 2.166 336 N HA -0.104 4.650 4.740 0.023 0.000 0.186 336 N C 1.452 176.984 175.510 0.036 0.000 1.019 336 N CA 1.203 54.266 53.050 0.021 0.000 0.856 336 N CB -0.147 38.332 38.487 -0.013 0.000 0.993 336 N HN 0.358 nan 8.380 nan 0.000 0.426 337 D N 1.053 121.438 120.400 -0.026 0.000 2.117 337 D HA -0.049 4.605 4.640 0.023 0.000 0.198 337 D C 1.943 178.181 176.300 -0.104 0.000 0.982 337 D CA 0.636 54.601 54.000 -0.057 0.000 0.828 337 D CB -0.178 40.576 40.800 -0.078 0.000 0.967 337 D HN 0.244 nan 8.370 nan 0.000 0.464 338 I N -0.050 120.401 120.570 -0.198 0.000 2.163 338 I HA -0.280 3.904 4.170 0.023 0.000 0.243 338 I C 1.872 177.828 176.117 -0.268 0.000 1.085 338 I CA 0.928 62.003 61.300 -0.375 0.000 1.347 338 I CB -0.233 37.284 38.000 -0.804 0.000 1.044 338 I HN -0.087 nan 8.210 nan 0.000 0.408 339 F N -0.096 119.729 119.950 -0.208 0.000 2.699 339 F HA -0.082 4.458 4.527 0.021 0.000 0.298 339 F C 2.250 178.006 175.800 -0.074 0.000 1.154 339 F CA 0.819 58.756 58.000 -0.106 0.000 1.457 339 F CB -0.118 38.841 39.000 -0.068 0.000 1.106 339 F HN -0.084 nan 8.300 nan 0.000 0.585 340 S N -0.527 115.205 115.700 0.054 0.000 2.554 340 S HA 0.080 4.564 4.470 0.023 0.000 0.226 340 S C 0.285 174.872 174.600 -0.023 0.000 0.980 340 S CA -0.066 58.146 58.200 0.021 0.000 0.939 340 S CB -0.280 62.929 63.200 0.015 0.000 0.832 340 S HN 0.402 nan 8.310 nan 0.000 0.486 341 N N 1.034 119.697 118.700 -0.062 0.000 2.782 341 N HA -0.164 4.590 4.740 0.023 0.000 0.251 341 N C 0.343 175.813 175.510 -0.067 0.000 1.101 341 N CA 1.082 54.088 53.050 -0.073 0.000 0.764 341 N CB -1.234 37.225 38.487 -0.046 0.000 1.122 341 N HN 0.462 nan 8.380 nan 0.000 0.561 342 K N -0.247 120.109 120.400 -0.073 0.000 2.354 342 K HA 0.212 4.546 4.320 0.023 0.000 0.194 342 K C 0.323 176.874 176.600 -0.082 0.000 1.045 342 K CA 0.535 56.784 56.287 -0.063 0.000 1.026 342 K CB 0.638 33.110 32.500 -0.048 0.000 0.866 342 K HN 0.137 nan 8.250 nan 0.000 0.530 343 K N 0.272 120.598 120.400 -0.123 0.000 2.482 343 K HA 0.264 4.598 4.320 0.023 0.000 0.257 343 K C -0.890 175.584 176.600 -0.211 0.000 0.969 343 K CA -0.645 55.555 56.287 -0.144 0.000 0.842 343 K CB 2.273 34.684 32.500 -0.148 0.000 1.359 343 K HN -0.022 nan 8.250 nan 0.000 0.441 344 S N -0.819 114.778 115.700 -0.172 0.000 2.722 344 S HA 0.296 4.780 4.470 0.023 0.000 0.292 344 S C 0.408 174.877 174.600 -0.219 0.000 1.135 344 S CA -0.649 57.449 58.200 -0.168 0.000 1.003 344 S CB 0.457 63.643 63.200 -0.023 0.000 1.067 344 S HN 0.750 nan 8.310 nan 0.000 0.546 345 W N 0.348 121.614 121.300 -0.058 0.000 2.402 345 W HA 0.092 4.766 4.660 0.023 0.000 0.286 345 W C 2.769 179.206 176.519 -0.137 0.000 1.221 345 W CA 0.772 58.037 57.345 -0.134 0.000 1.257 345 W CB -0.689 28.776 29.460 0.009 0.000 1.120 345 W HN 0.910 nan 8.180 nan 0.000 0.551 346 A N 1.150 124.117 122.820 0.246 0.000 1.927 346 A HA -0.342 3.992 4.320 0.023 0.000 0.220 346 A C 1.630 179.282 177.584 0.112 0.000 1.185 346 A CA 2.407 54.579 52.037 0.224 0.000 0.639 346 A CB -1.247 17.846 19.000 0.156 0.000 0.820 346 A HN 0.538 nan 8.150 nan 0.000 0.451 347 N N -0.657 118.049 118.700 0.011 0.000 2.104 347 N HA -0.169 4.585 4.740 0.023 0.000 0.190 347 N C 1.588 177.068 175.510 -0.049 0.000 1.024 347 N CA 1.350 54.382 53.050 -0.029 0.000 0.853 347 N CB -0.270 38.172 38.487 -0.075 0.000 1.008 347 N HN 0.411 nan 8.380 nan 0.000 0.424 348 L N 0.161 121.283 121.223 -0.169 0.000 2.131 348 L HA -0.024 4.330 4.340 0.023 0.000 0.210 348 L C 0.706 177.553 176.870 -0.038 0.000 1.092 348 L CA 1.566 56.286 54.840 -0.200 0.000 0.759 348 L CB -0.323 41.486 42.059 -0.417 0.000 0.903 348 L HN 0.167 nan 8.230 nan 0.000 0.435 349 F N -0.672 119.404 119.950 0.210 0.000 2.645 349 F HA 0.227 4.767 4.527 0.022 0.000 0.300 349 F C 0.933 176.785 175.800 0.086 0.000 1.115 349 F CA -0.622 57.475 58.000 0.163 0.000 1.355 349 F CB -0.223 38.855 39.000 0.130 0.000 1.026 349 F HN 0.009 nan 8.300 nan 0.000 0.536 350 E N 2.413 122.725 120.200 0.187 0.000 2.376 350 E HA -0.009 4.355 4.350 0.023 0.000 0.266 350 E C 0.371 177.026 176.600 0.092 0.000 1.009 350 E CA -0.242 56.227 56.400 0.115 0.000 0.902 350 E CB 0.589 30.328 29.700 0.064 0.000 0.972 350 E HN 0.069 nan 8.360 nan 0.000 0.439 351 K N 3.552 124.001 120.400 0.082 0.000 2.524 351 K HA -0.108 4.226 4.320 0.023 0.000 0.279 351 K C -0.021 176.625 176.600 0.077 0.000 0.993 351 K CA -0.007 56.326 56.287 0.076 0.000 1.030 351 K CB 0.216 32.770 32.500 0.091 0.000 0.891 351 K HN 0.574 nan 8.250 nan 0.000 0.488 352 N N 1.854 120.602 118.700 0.079 0.000 2.307 352 N HA -0.138 4.616 4.740 0.023 0.000 0.230 352 N C -0.533 175.071 175.510 0.157 0.000 1.297 352 N CA 0.235 53.347 53.050 0.102 0.000 0.884 352 N CB 0.479 39.043 38.487 0.127 0.000 1.115 352 N HN 0.568 nan 8.380 nan 0.000 0.436 353 D N -0.444 120.049 120.400 0.154 0.000 2.945 353 D HA 0.024 4.678 4.640 0.023 0.000 0.366 353 D C 0.028 176.439 176.300 0.184 0.000 1.352 353 D CA -0.645 53.494 54.000 0.231 0.000 0.810 353 D CB -0.990 39.901 40.800 0.151 0.000 1.170 353 D HN 0.526 nan 8.370 nan 0.000 0.461 354 F N 0.656 120.541 119.950 -0.107 0.000 2.126 354 F HA -0.052 4.489 4.527 0.023 0.000 0.299 354 F C 0.956 176.491 175.800 -0.441 0.000 1.096 354 F CA 1.383 59.156 58.000 -0.378 0.000 1.255 354 F CB -0.083 38.487 39.000 -0.716 0.000 0.997 354 F HN -0.006 nan 8.300 nan 0.000 0.479 355 F N -1.439 118.409 119.950 -0.171 0.000 2.811 355 F HA 0.072 4.613 4.527 0.023 0.000 0.301 355 F C 1.016 176.481 175.800 -0.558 0.000 1.151 355 F CA 0.242 57.902 58.000 -0.567 0.000 1.412 355 F CB -0.484 37.961 39.000 -0.925 0.000 1.113 355 F HN -0.064 nan 8.300 nan 0.000 0.579 356 F N -0.401 119.577 119.950 0.047 0.000 2.724 356 F HA 0.164 4.705 4.527 0.023 0.000 0.306 356 F C 2.175 177.922 175.800 -0.088 0.000 1.100 356 F CA -0.182 57.832 58.000 0.024 0.000 1.255 356 F CB -0.083 38.927 39.000 0.018 0.000 1.072 356 F HN -0.166 nan 8.300 nan 0.000 0.589 357 R N -0.718 119.727 120.500 -0.090 0.000 2.246 357 R HA 0.097 4.451 4.340 0.023 0.000 0.199 357 R C -0.533 175.401 176.300 -0.609 0.000 0.984 357 R CA 0.663 56.539 56.100 -0.372 0.000 1.015 357 R CB -0.361 29.621 30.300 -0.530 0.000 0.930 357 R HN 0.182 nan 8.270 nan 0.000 0.475 358 Y N 0.127 120.261 120.300 -0.275 0.000 2.549 358 Y HA 0.372 4.936 4.550 0.023 0.000 0.339 358 Y C 0.677 176.305 175.900 -0.453 0.000 1.053 358 Y CA -1.301 56.525 58.100 -0.456 0.000 1.105 358 Y CB 2.016 39.992 38.460 -0.806 0.000 1.258 358 Y HN -0.336 nan 8.280 nan 0.000 0.478 359 K N 0.764 120.894 120.400 -0.451 0.000 2.305 359 K HA 0.193 4.527 4.320 0.023 0.000 0.199 359 K C -1.061 174.989 176.600 -0.916 0.000 1.047 359 K CA 0.747 56.565 56.287 -0.782 0.000 0.976 359 K CB 0.228 31.942 32.500 -1.311 0.000 0.765 359 K HN 0.413 nan 8.250 nan 0.000 0.474 360 F N -1.250 118.557 119.950 -0.239 0.000 2.588 360 F HA 0.453 4.994 4.527 0.023 0.000 0.310 360 F C -0.727 174.675 175.800 -0.663 0.000 1.082 360 F CA -1.384 56.403 58.000 -0.356 0.000 0.929 360 F CB 1.422 40.386 39.000 -0.060 0.000 1.254 360 F HN -0.288 nan 8.300 nan 0.000 0.455 361 Y N 1.454 121.637 120.300 -0.195 0.000 2.524 361 Y HA 0.589 5.153 4.550 0.023 0.000 0.347 361 Y C -1.163 174.708 175.900 -0.048 0.000 1.005 361 Y CA -1.108 56.944 58.100 -0.081 0.000 1.025 361 Y CB 2.120 40.585 38.460 0.008 0.000 1.275 361 Y HN 0.475 nan 8.280 nan 0.000 0.460 362 L N 3.196 124.548 121.223 0.214 0.000 2.283 362 L HA 0.470 4.824 4.340 0.023 0.000 0.281 362 L C -0.504 176.446 176.870 0.132 0.000 1.033 362 L CA -0.398 54.557 54.840 0.192 0.000 0.848 362 L CB 0.453 42.615 42.059 0.171 0.000 1.226 362 L HN 0.590 nan 8.230 nan 0.000 0.429 363 E N 5.181 125.427 120.200 0.075 0.000 2.373 363 E HA 0.335 4.698 4.350 0.023 0.000 0.267 363 E C -0.850 175.721 176.600 -0.049 0.000 1.032 363 E CA 0.197 56.526 56.400 -0.118 0.000 0.889 363 E CB 1.201 30.831 29.700 -0.117 0.000 0.984 363 E HN 0.520 nan 8.360 nan 0.000 0.425 364 I N 2.344 122.850 120.570 -0.106 0.000 2.439 364 I HA 0.184 4.368 4.170 0.023 0.000 0.283 364 I C -0.537 175.555 176.117 -0.042 0.000 1.023 364 I CA -0.422 60.868 61.300 -0.018 0.000 1.100 364 I CB 1.946 39.923 38.000 -0.039 0.000 1.238 364 I HN 0.318 nan 8.210 nan 0.000 0.445 365 T N 5.275 119.818 114.554 -0.017 0.000 2.770 365 T HA 0.601 4.965 4.350 0.023 0.000 0.283 365 T C -0.003 174.588 174.700 -0.181 0.000 0.988 365 T CA -0.517 61.473 62.100 -0.183 0.000 0.957 365 T CB 1.423 70.066 68.868 -0.374 0.000 0.930 365 T HN 0.609 nan 8.240 nan 0.000 0.443 366 A N 3.988 126.698 122.820 -0.185 0.000 2.269 366 A HA 0.661 4.995 4.320 0.023 0.000 0.302 366 A C -1.008 176.665 177.584 0.149 0.000 1.266 366 A CA -0.449 51.545 52.037 -0.072 0.000 0.894 366 A CB -0.064 18.711 19.000 -0.375 0.000 1.147 366 A HN 0.821 nan 8.150 nan 0.000 0.537 367 Y N 0.985 121.601 120.300 0.527 0.000 2.360 367 Y HA 0.585 5.149 4.550 0.023 0.000 0.337 367 Y C 0.642 176.984 175.900 0.736 0.000 1.039 367 Y CA -0.262 58.166 58.100 0.548 0.000 1.109 367 Y CB 2.380 41.112 38.460 0.453 0.000 1.201 367 Y HN 0.551 nan 8.280 nan 0.000 0.458 368 T N 3.380 118.388 114.554 0.756 0.000 2.928 368 T HA 0.371 4.735 4.350 0.023 0.000 0.296 368 T C -0.844 173.946 174.700 0.149 0.000 1.000 368 T CA -0.946 61.463 62.100 0.514 0.000 0.989 368 T CB 1.073 70.365 68.868 0.707 0.000 1.005 368 T HN 0.526 nan 8.240 nan 0.000 0.442 369 R N 2.274 122.638 120.500 -0.226 0.000 2.346 369 R HA 0.649 5.003 4.340 0.023 0.000 0.309 369 R C 0.237 176.393 176.300 -0.239 0.000 1.119 369 R CA -0.054 55.797 56.100 -0.415 0.000 1.112 369 R CB -0.247 29.446 30.300 -1.012 0.000 1.132 369 R HN 0.934 nan 8.270 nan 0.000 0.538 370 G N 0.690 109.466 108.800 -0.040 0.000 2.392 370 G HA2 0.055 4.029 3.960 0.023 0.000 0.260 370 G HA3 0.055 4.029 3.960 0.023 0.000 0.260 370 G C -1.175 173.815 174.900 0.150 0.000 1.226 370 G CA -0.298 44.800 45.100 -0.002 0.000 0.913 370 G HN 0.501 nan 8.290 nan 0.000 0.483 371 S N -0.060 115.702 115.700 0.103 0.000 2.585 371 S HA 0.329 4.813 4.470 0.023 0.000 0.273 371 S C 1.191 175.799 174.600 0.013 0.000 1.339 371 S CA 0.937 59.197 58.200 0.100 0.000 1.028 371 S CB 1.494 64.733 63.200 0.066 0.000 0.906 371 S HN 0.925 nan 8.310 nan 0.000 0.528 372 D N 0.734 121.050 120.400 -0.141 0.000 2.269 372 D HA -0.197 4.457 4.640 0.023 0.000 0.208 372 D C 1.362 177.572 176.300 -0.150 0.000 0.963 372 D CA 1.158 54.861 54.000 -0.494 0.000 0.864 372 D CB -0.357 40.127 40.800 -0.527 0.000 0.936 372 D HN 0.844 nan 8.370 nan 0.000 0.505 373 E N 0.495 120.679 120.200 -0.027 0.000 2.077 373 E HA -0.219 4.145 4.350 0.023 0.000 0.193 373 E C 2.232 178.895 176.600 0.106 0.000 0.989 373 E CA 1.017 57.438 56.400 0.035 0.000 0.800 373 E CB -0.009 29.719 29.700 0.046 0.000 0.746 373 E HN 0.317 nan 8.360 nan 0.000 0.452 374 Q N -0.950 118.948 119.800 0.165 0.000 2.084 374 Q HA -0.224 4.130 4.340 0.023 0.000 0.202 374 Q C 2.063 178.317 176.000 0.424 0.000 0.978 374 Q CA 1.720 57.730 55.803 0.346 0.000 0.844 374 Q CB -0.192 28.774 28.738 0.380 0.000 0.898 374 Q HN 0.451 nan 8.270 nan 0.000 0.426 375 H N 0.438 119.617 119.070 0.182 0.000 2.357 375 H HA -0.063 4.507 4.556 0.023 0.000 0.301 375 H C 1.884 177.273 175.328 0.100 0.000 1.082 375 H CA 1.331 57.487 56.048 0.180 0.000 1.342 375 H CB -0.211 29.513 29.762 -0.063 0.000 1.389 375 H HN 0.136 nan 8.280 nan 0.000 0.511 376 L N 0.278 121.482 121.223 -0.031 0.000 1.997 376 L HA -0.285 4.069 4.340 0.023 0.000 0.216 376 L C 2.469 179.289 176.870 -0.082 0.000 1.074 376 L CA 2.011 56.805 54.840 -0.077 0.000 0.763 376 L CB -0.317 41.735 42.059 -0.012 0.000 0.890 376 L HN 0.339 nan 8.230 nan 0.000 0.434 377 K N -0.964 119.448 120.400 0.020 0.000 1.991 377 K HA -0.275 4.059 4.320 0.023 0.000 0.212 377 K C 1.920 178.490 176.600 -0.051 0.000 1.049 377 K CA 2.265 58.583 56.287 0.052 0.000 0.932 377 K CB -0.453 32.163 32.500 0.192 0.000 0.717 377 K HN 0.499 nan 8.250 nan 0.000 0.441 378 W N 1.506 122.604 121.300 -0.337 0.000 2.355 378 W HA -0.249 4.425 4.660 0.023 0.000 0.309 378 W C 2.137 178.376 176.519 -0.467 0.000 1.206 378 W CA 1.834 58.770 57.345 -0.681 0.000 1.284 378 W CB -0.180 28.999 29.460 -0.467 0.000 1.145 378 W HN 0.190 nan 8.180 nan 0.000 0.502 379 S N 0.297 115.658 115.700 -0.565 0.000 2.406 379 S HA -0.053 4.431 4.470 0.023 0.000 0.228 379 S C 2.025 176.384 174.600 -0.400 0.000 1.020 379 S CA 1.239 59.072 58.200 -0.612 0.000 0.965 379 S CB -1.274 61.542 63.200 -0.639 0.000 0.798 379 S HN 0.297 nan 8.310 nan 0.000 0.488 380 G N 2.156 110.778 108.800 -0.297 0.000 2.440 380 G HA2 -0.121 3.853 3.960 0.023 0.000 0.218 380 G HA3 -0.121 3.853 3.960 0.023 0.000 0.218 380 G C 1.382 176.148 174.900 -0.224 0.000 1.154 380 G CA 0.914 45.893 45.100 -0.202 0.000 0.767 380 G HN 0.443 nan 8.290 nan 0.000 0.552 381 L N 0.410 121.461 121.223 -0.287 0.000 1.988 381 L HA -0.080 4.274 4.340 0.023 0.000 0.207 381 L C 3.036 179.704 176.870 -0.336 0.000 1.071 381 L CA 1.379 56.050 54.840 -0.281 0.000 0.744 381 L CB -0.501 41.380 42.059 -0.297 0.000 0.893 381 L HN 0.164 nan 8.230 nan 0.000 0.433 382 V N 0.322 119.909 119.914 -0.544 0.000 2.252 382 V HA -0.358 3.776 4.120 0.023 0.000 0.249 382 V C 2.412 178.439 176.094 -0.112 0.000 1.056 382 V CA 2.215 64.257 62.300 -0.429 0.000 1.022 382 V CB -0.637 30.807 31.823 -0.632 0.000 0.641 382 V HN 0.490 nan 8.190 nan 0.000 0.445 383 E N 0.574 120.703 120.200 -0.118 0.000 2.114 383 E HA -0.254 4.110 4.350 0.023 0.000 0.199 383 E C 2.266 178.827 176.600 -0.065 0.000 1.008 383 E CA 1.903 58.299 56.400 -0.005 0.000 0.810 383 E CB -0.259 29.398 29.700 -0.072 0.000 0.739 383 E HN 0.788 nan 8.360 nan 0.000 0.456 384 S N -0.080 115.544 115.700 -0.127 0.000 2.507 384 S HA -0.049 4.435 4.470 0.023 0.000 0.235 384 S C 1.448 176.023 174.600 -0.042 0.000 0.988 384 S CA 0.627 58.747 58.200 -0.134 0.000 0.944 384 S CB 0.102 63.221 63.200 -0.136 0.000 0.762 384 S HN 0.066 nan 8.310 nan 0.000 0.526 385 K N 0.841 121.275 120.400 0.057 0.000 2.348 385 K HA 0.329 4.663 4.320 0.023 0.000 0.194 385 K C 1.953 178.765 176.600 0.353 0.000 1.052 385 K CA 0.476 56.879 56.287 0.194 0.000 1.004 385 K CB -0.746 31.842 32.500 0.146 0.000 0.873 385 K HN 0.312 nan 8.250 nan 0.000 0.523 386 V N 2.048 122.146 119.914 0.307 0.000 2.277 386 V HA -0.332 3.802 4.120 0.023 0.000 0.253 386 V C 2.592 178.736 176.094 0.083 0.000 1.067 386 V CA 2.181 64.563 62.300 0.137 0.000 1.047 386 V CB -0.553 31.426 31.823 0.260 0.000 0.649 386 V HN 0.342 nan 8.190 nan 0.000 0.447 387 R N -0.837 119.732 120.500 0.116 0.000 2.113 387 R HA -0.216 4.138 4.340 0.023 0.000 0.244 387 R C 2.185 178.510 176.300 0.041 0.000 1.142 387 R CA 1.833 57.968 56.100 0.057 0.000 0.953 387 R CB -0.332 29.976 30.300 0.013 0.000 0.860 387 R HN 0.347 nan 8.270 nan 0.000 0.438 388 L N 0.423 121.694 121.223 0.080 0.000 2.083 388 L HA -0.170 4.184 4.340 0.023 0.000 0.209 388 L C 2.188 179.113 176.870 0.093 0.000 1.083 388 L CA 1.242 56.138 54.840 0.092 0.000 0.752 388 L CB -1.008 41.125 42.059 0.124 0.000 0.899 388 L HN 0.271 nan 8.230 nan 0.000 0.433 389 L N -0.933 120.336 121.223 0.078 0.000 2.017 389 L HA -0.135 4.219 4.340 0.023 0.000 0.208 389 L C 2.496 179.336 176.870 -0.050 0.000 1.073 389 L CA 1.468 56.279 54.840 -0.048 0.000 0.745 389 L CB -0.692 41.106 42.059 -0.435 0.000 0.894 389 L HN 0.028 nan 8.230 nan 0.000 0.432 390 V N -0.271 119.616 119.914 -0.046 0.000 2.317 390 V HA -0.405 3.729 4.120 0.023 0.000 0.251 390 V C 2.625 178.702 176.094 -0.028 0.000 1.065 390 V CA 2.525 64.804 62.300 -0.035 0.000 1.049 390 V CB -0.605 31.204 31.823 -0.023 0.000 0.651 390 V HN 0.481 nan 8.190 nan 0.000 0.450 391 M N -1.098 118.494 119.600 -0.012 0.000 2.175 391 M HA -0.158 4.336 4.480 0.023 0.000 0.264 391 M C 2.197 178.498 176.300 0.001 0.000 1.063 391 M CA 1.742 57.038 55.300 -0.007 0.000 1.119 391 M CB -0.281 32.321 32.600 0.004 0.000 1.377 391 M HN 0.231 nan 8.290 nan 0.000 0.415 392 K N -0.219 120.187 120.400 0.010 0.000 2.116 392 K HA -0.059 4.274 4.320 0.023 0.000 0.203 392 K C 1.741 178.344 176.600 0.004 0.000 1.052 392 K CA 0.842 57.138 56.287 0.013 0.000 0.952 392 K CB -0.072 32.446 32.500 0.030 0.000 0.729 392 K HN 0.087 nan 8.250 nan 0.000 0.446 393 L N 2.094 123.314 121.223 -0.005 0.000 2.027 393 L HA -0.177 4.177 4.340 0.023 0.000 0.206 393 L C 2.328 179.189 176.870 -0.015 0.000 1.074 393 L CA 1.809 56.644 54.840 -0.008 0.000 0.745 393 L CB -0.766 41.279 42.059 -0.024 0.000 0.898 393 L HN 0.308 nan 8.230 nan 0.000 0.433 394 E N -1.308 118.878 120.200 -0.024 0.000 2.265 394 E HA -0.146 4.218 4.350 0.023 0.000 0.196 394 E C 1.755 178.348 176.600 -0.011 0.000 0.996 394 E CA 1.254 57.637 56.400 -0.028 0.000 0.832 394 E CB -0.333 29.345 29.700 -0.037 0.000 0.756 394 E HN 0.314 nan 8.360 nan 0.000 0.491 395 V N 0.920 120.832 119.914 -0.003 0.000 2.951 395 V HA -0.036 4.098 4.120 0.023 0.000 0.255 395 V C 1.006 177.107 176.094 0.011 0.000 1.088 395 V CA 0.320 62.623 62.300 0.005 0.000 1.109 395 V CB -0.385 31.442 31.823 0.007 0.000 0.724 395 V HN 0.200 nan 8.190 nan 0.000 0.471 396 L N 0.504 121.735 121.223 0.013 0.000 2.485 396 L HA 0.186 4.540 4.340 0.023 0.000 0.275 396 L C 1.602 178.491 176.870 0.032 0.000 1.207 396 L CA 1.030 55.884 54.840 0.023 0.000 0.855 396 L CB 0.353 42.430 42.059 0.030 0.000 1.114 396 L HN 0.154 nan 8.230 nan 0.000 0.485 397 A N 3.497 126.338 122.820 0.035 0.000 1.908 397 A HA -0.101 4.233 4.320 0.023 0.000 0.218 397 A C 1.905 179.524 177.584 0.058 0.000 1.181 397 A CA 1.817 53.878 52.037 0.039 0.000 0.627 397 A CB -0.964 18.056 19.000 0.032 0.000 0.818 397 A HN 0.881 nan 8.150 nan 0.000 0.445 398 G N -1.487 107.362 108.800 0.082 0.000 2.683 398 G HA2 0.252 4.226 3.960 0.023 0.000 0.213 398 G HA3 0.252 4.226 3.960 0.023 0.000 0.213 398 G C 0.555 175.574 174.900 0.198 0.000 1.142 398 G CA -0.081 45.101 45.100 0.137 0.000 0.793 398 G HN 0.338 nan 8.290 nan 0.000 0.534 399 I N 1.615 122.256 120.570 0.119 0.000 2.363 399 I HA 0.133 4.317 4.170 0.023 0.000 0.292 399 I C 1.140 177.239 176.117 -0.030 0.000 1.075 399 I CA 0.036 61.337 61.300 0.002 0.000 1.333 399 I CB 1.435 39.417 38.000 -0.030 0.000 1.415 399 I HN 0.101 nan 8.210 nan 0.000 0.502 400 K N 6.099 126.464 120.400 -0.060 0.000 2.076 400 K HA 0.121 4.455 4.320 0.023 0.000 0.204 400 K C 0.416 176.993 176.600 -0.040 0.000 1.051 400 K CA 1.005 57.279 56.287 -0.021 0.000 0.949 400 K CB 0.629 33.137 32.500 0.014 0.000 0.726 400 K HN 0.569 nan 8.250 nan 0.000 0.443 401 I N -0.947 119.560 120.570 -0.104 0.000 2.842 401 I HA 0.257 4.441 4.170 0.023 0.000 0.297 401 I C -2.100 173.904 176.117 -0.188 0.000 1.380 401 I CA -0.759 60.483 61.300 -0.097 0.000 1.018 401 I CB 2.261 40.249 38.000 -0.020 0.000 1.311 401 I HN -0.043 nan 8.210 nan 0.000 0.439 402 A N 5.014 127.756 122.820 -0.131 0.000 2.323 402 A HA 0.435 4.769 4.320 0.023 0.000 0.305 402 A C -1.383 176.193 177.584 -0.014 0.000 1.275 402 A CA -0.262 51.700 52.037 -0.125 0.000 0.804 402 A CB 0.104 19.050 19.000 -0.090 0.000 1.152 402 A HN 0.834 nan 8.150 nan 0.000 0.487 403 H N 4.924 123.921 119.070 -0.121 0.000 2.685 403 H HA 0.396 4.966 4.556 0.023 0.000 0.286 403 H C -2.483 173.002 175.328 0.261 0.000 1.102 403 H CA -2.259 53.855 56.048 0.110 0.000 1.254 403 H CB 1.084 30.945 29.762 0.166 0.000 1.397 403 H HN 0.409 nan 8.280 nan 0.000 0.473 404 P HA -0.025 nan 4.420 nan 0.000 0.276 404 P C -0.401 177.058 177.300 0.264 0.000 1.235 404 P CA -0.112 63.165 63.100 0.294 0.000 0.772 404 P CB 0.691 32.513 31.700 0.204 0.000 0.871 405 F N 3.207 122.918 119.950 -0.397 0.000 2.480 405 F HA 0.115 4.656 4.527 0.023 0.000 0.319 405 F C 1.631 177.085 175.800 -0.577 0.000 1.230 405 F CA 0.462 57.956 58.000 -0.843 0.000 1.285 405 F CB 0.501 38.839 39.000 -1.103 0.000 1.208 405 F HN 0.333 nan 8.300 nan 0.000 0.579 406 T N -0.652 113.164 114.554 -1.229 0.000 3.092 406 T HA 0.235 4.599 4.350 0.023 0.000 0.258 406 T C 0.093 174.464 174.700 -0.549 0.000 1.031 406 T CA -0.344 61.333 62.100 -0.705 0.000 0.925 406 T CB -0.259 68.277 68.868 -0.553 0.000 1.036 406 T HN 0.450 nan 8.240 nan 0.000 0.544 407 K N 1.695 121.677 120.400 -0.696 0.000 2.525 407 K HA 0.509 4.843 4.320 0.023 0.000 0.254 407 K C -3.382 173.127 176.600 -0.151 0.000 0.934 407 K CA -2.033 54.066 56.287 -0.313 0.000 0.802 407 K CB 2.321 34.592 32.500 -0.383 0.000 1.295 407 K HN -0.102 nan 8.250 nan 0.000 0.433 408 P HA 0.226 nan 4.420 nan 0.000 0.277 408 P C -1.064 176.208 177.300 -0.047 0.000 1.240 408 P CA -0.225 62.916 63.100 0.067 0.000 0.798 408 P CB 0.340 32.108 31.700 0.114 0.000 0.979 409 F N 1.435 121.480 119.950 0.158 0.000 2.334 409 F HA 0.209 4.750 4.527 0.023 0.000 0.367 409 F C 0.995 176.863 175.800 0.114 0.000 1.115 409 F CA -0.333 57.758 58.000 0.152 0.000 1.116 409 F CB 0.811 39.944 39.000 0.222 0.000 1.230 409 F HN 0.100 nan 8.300 nan 0.000 0.484 410 E N 2.719 123.028 120.200 0.182 0.000 2.227 410 E HA 0.492 4.856 4.350 0.023 0.000 0.282 410 E C -0.483 176.181 176.600 0.107 0.000 1.015 410 E CA -0.318 56.164 56.400 0.137 0.000 0.823 410 E CB 1.717 31.476 29.700 0.099 0.000 1.081 410 E HN 0.552 nan 8.360 nan 0.000 0.396 411 S N 0.584 116.312 115.700 0.047 0.000 2.638 411 S HA 0.760 5.244 4.470 0.023 0.000 0.274 411 S C -0.694 173.791 174.600 -0.192 0.000 1.157 411 S CA -0.946 57.206 58.200 -0.079 0.000 0.826 411 S CB 1.706 64.865 63.200 -0.069 0.000 1.139 411 S HN 0.485 nan 8.310 nan 0.000 0.474 412 S N -0.046 115.393 115.700 -0.436 0.000 2.533 412 S HA 0.779 5.263 4.470 0.023 0.000 0.271 412 S C -1.882 172.288 174.600 -0.717 0.000 1.143 412 S CA -0.773 57.125 58.200 -0.505 0.000 0.891 412 S CB 0.589 63.483 63.200 -0.509 0.000 1.105 412 S HN 0.750 nan 8.310 nan 0.000 0.468 413 Y N -0.564 119.626 120.300 -0.184 0.000 2.570 413 Y HA 0.563 5.127 4.550 0.023 0.000 0.345 413 Y C 0.333 176.148 175.900 -0.143 0.000 1.014 413 Y CA -1.206 56.828 58.100 -0.109 0.000 1.063 413 Y CB 1.208 39.646 38.460 -0.037 0.000 1.272 413 Y HN 0.868 nan 8.280 nan 0.000 0.477 414 C N 1.297 120.637 119.300 0.066 0.000 2.648 414 C HA 0.176 4.650 4.460 0.023 0.000 0.415 414 C C 0.631 175.639 174.990 0.030 0.000 1.366 414 C CA -0.330 58.695 59.018 0.011 0.000 1.756 414 C CB -1.055 26.694 27.740 0.015 0.000 2.549 414 C HN 0.861 nan 8.230 nan 0.000 0.597 415 C N 7.686 126.978 119.300 -0.014 0.000 3.273 415 C HA 0.300 4.774 4.460 0.023 0.000 0.227 415 C C -0.905 174.072 174.990 -0.023 0.000 1.409 415 C CA -1.265 57.746 59.018 -0.011 0.000 1.516 415 C CB -1.057 26.658 27.740 -0.043 0.000 1.853 415 C HN 0.797 nan 8.230 nan 0.000 0.472 416 P HA -0.111 nan 4.420 nan 0.000 0.218 416 P C 0.723 178.018 177.300 -0.008 0.000 1.154 416 P CA 1.848 64.943 63.100 -0.009 0.000 0.872 416 P CB 0.083 31.783 31.700 -0.001 0.000 0.790 417 T N -5.517 109.040 114.554 0.005 0.000 2.907 417 T HA 0.324 4.688 4.350 0.023 0.000 0.290 417 T C 0.935 175.661 174.700 0.043 0.000 1.066 417 T CA -0.869 61.240 62.100 0.015 0.000 1.012 417 T CB 1.749 70.628 68.868 0.017 0.000 1.184 417 T HN -0.071 nan 8.240 nan 0.000 0.522 418 E N 0.309 120.542 120.200 0.054 0.000 2.097 418 E HA -0.201 4.163 4.350 0.023 0.000 0.196 418 E C 1.249 177.913 176.600 0.106 0.000 1.000 418 E CA 1.678 58.141 56.400 0.105 0.000 0.804 418 E CB -0.133 29.615 29.700 0.079 0.000 0.740 418 E HN 0.636 nan 8.360 nan 0.000 0.454 419 D N 0.637 121.071 120.400 0.056 0.000 2.117 419 D HA -0.135 4.519 4.640 0.023 0.000 0.197 419 D C 1.491 177.810 176.300 0.031 0.000 0.987 419 D CA 0.970 54.988 54.000 0.030 0.000 0.829 419 D CB -0.280 40.529 40.800 0.015 0.000 0.961 419 D HN 0.106 nan 8.370 nan 0.000 0.460 420 D N -0.595 119.831 120.400 0.044 0.000 2.149 420 D HA -0.195 4.458 4.640 0.023 0.000 0.198 420 D C 1.830 178.183 176.300 0.089 0.000 0.990 420 D CA 0.700 54.725 54.000 0.042 0.000 0.839 420 D CB -0.400 40.421 40.800 0.035 0.000 0.948 420 D HN 0.279 nan 8.370 nan 0.000 0.460 421 Y N 1.667 121.943 120.300 -0.040 0.000 2.263 421 Y HA -0.085 4.479 4.550 0.023 0.000 0.292 421 Y C 1.991 177.842 175.900 -0.082 0.000 1.130 421 Y CA 1.079 59.149 58.100 -0.050 0.000 1.179 421 Y CB -0.206 38.235 38.460 -0.032 0.000 0.998 421 Y HN -0.009 nan 8.280 nan 0.000 0.532 422 E N -0.730 119.413 120.200 -0.095 0.000 2.110 422 E HA -0.249 4.115 4.350 0.023 0.000 0.193 422 E C 2.290 178.796 176.600 -0.156 0.000 0.988 422 E CA 1.431 57.719 56.400 -0.187 0.000 0.804 422 E CB -0.220 29.421 29.700 -0.098 0.000 0.745 422 E HN 0.408 nan 8.360 nan 0.000 0.458 423 M N 0.644 120.195 119.600 -0.081 0.000 2.156 423 M HA -0.112 4.382 4.480 0.023 0.000 0.264 423 M C 2.079 178.344 176.300 -0.058 0.000 1.067 423 M CA 1.365 56.629 55.300 -0.060 0.000 1.131 423 M CB -0.144 32.432 32.600 -0.040 0.000 1.368 423 M HN 0.109 nan 8.290 nan 0.000 0.416 424 I N 0.667 121.204 120.570 -0.055 0.000 2.118 424 I HA -0.390 3.794 4.170 0.023 0.000 0.241 424 I C 2.429 178.551 176.117 0.009 0.000 1.070 424 I CA 1.694 62.983 61.300 -0.018 0.000 1.327 424 I CB -0.615 37.416 38.000 0.051 0.000 1.034 424 I HN 0.420 nan 8.210 nan 0.000 0.405 425 Q N 0.071 119.728 119.800 -0.238 0.000 2.135 425 Q HA -0.282 4.072 4.340 0.023 0.000 0.204 425 Q C 1.842 177.787 176.000 -0.092 0.000 0.981 425 Q CA 2.084 57.639 55.803 -0.413 0.000 0.856 425 Q CB -0.155 28.160 28.738 -0.705 0.000 0.902 425 Q HN 0.459 nan 8.270 nan 0.000 0.425 426 D N 0.054 120.410 120.400 -0.074 0.000 2.091 426 D HA -0.125 4.528 4.640 0.023 0.000 0.199 426 D C 1.476 177.799 176.300 0.039 0.000 0.980 426 D CA 1.112 55.101 54.000 -0.019 0.000 0.831 426 D CB 0.255 41.031 40.800 -0.039 0.000 0.987 426 D HN -0.078 nan 8.370 nan 0.000 0.460 427 K N -0.562 119.864 120.400 0.044 0.000 2.314 427 K HA -0.013 4.320 4.320 0.023 0.000 0.198 427 K C 0.431 177.081 176.600 0.083 0.000 1.045 427 K CA -0.182 56.130 56.287 0.041 0.000 0.988 427 K CB -0.664 31.838 32.500 0.003 0.000 0.783 427 K HN 0.304 nan 8.250 nan 0.000 0.484 428 Y N 0.996 121.328 120.300 0.053 0.000 2.550 428 Y HA 0.201 4.764 4.550 0.023 0.000 0.343 428 Y C 1.454 177.420 175.900 0.109 0.000 1.245 428 Y CA 1.521 59.683 58.100 0.104 0.000 1.462 428 Y CB 0.528 39.112 38.460 0.207 0.000 1.340 428 Y HN 0.466 nan 8.280 nan 0.000 0.604 429 G N 2.126 110.335 108.800 -0.984 0.000 2.217 429 G HA2 -0.266 3.708 3.960 0.023 0.000 0.246 429 G HA3 -0.266 3.708 3.960 0.023 0.000 0.246 429 G C 0.019 174.756 174.900 -0.270 0.000 0.990 429 G CA 0.240 44.923 45.100 -0.695 0.000 0.627 429 G HN 1.026 nan 8.290 nan 0.000 0.522 430 S N -1.013 114.584 115.700 -0.172 0.000 2.500 430 S HA 0.599 5.083 4.470 0.023 0.000 0.301 430 S C 0.900 175.481 174.600 -0.031 0.000 1.092 430 S CA 0.287 58.448 58.200 -0.065 0.000 1.030 430 S CB 1.274 64.463 63.200 -0.018 0.000 1.031 430 S HN 0.356 nan 8.310 nan 0.000 0.483 431 H N 3.792 122.817 119.070 -0.075 0.000 2.457 431 H HA 0.043 4.613 4.556 0.023 0.000 0.294 431 H C 1.297 176.619 175.328 -0.011 0.000 1.064 431 H CA 1.469 57.492 56.048 -0.042 0.000 1.330 431 H CB 0.301 30.053 29.762 -0.017 0.000 1.395 431 H HN 0.639 nan 8.280 nan 0.000 0.541 432 K N -0.349 120.040 120.400 -0.019 0.000 2.063 432 K HA -0.106 4.228 4.320 0.023 0.000 0.208 432 K C 1.984 178.530 176.600 -0.090 0.000 1.048 432 K CA 2.045 58.306 56.287 -0.044 0.000 0.928 432 K CB 0.090 32.604 32.500 0.022 0.000 0.713 432 K HN 0.373 nan 8.250 nan 0.000 0.442 433 T N -2.980 111.529 114.554 -0.075 0.000 3.010 433 T HA 0.134 4.498 4.350 0.023 0.000 0.257 433 T C 1.473 176.130 174.700 -0.072 0.000 1.020 433 T CA -0.264 61.800 62.100 -0.061 0.000 0.938 433 T CB 0.440 69.292 68.868 -0.026 0.000 1.049 433 T HN 0.127 nan 8.240 nan 0.000 0.522 434 E N 1.989 122.126 120.200 -0.104 0.000 2.118 434 E HA -0.199 4.165 4.350 0.023 0.000 0.195 434 E C 2.124 178.693 176.600 -0.051 0.000 0.992 434 E CA 1.845 58.202 56.400 -0.072 0.000 0.804 434 E CB -0.261 29.397 29.700 -0.070 0.000 0.741 434 E HN 0.768 nan 8.360 nan 0.000 0.458 435 T N -1.809 112.689 114.554 -0.093 0.000 2.962 435 T HA 0.010 4.374 4.350 0.023 0.000 0.270 435 T C 1.882 176.560 174.700 -0.037 0.000 1.088 435 T CA 0.827 62.892 62.100 -0.058 0.000 1.127 435 T CB -0.210 68.609 68.868 -0.081 0.000 0.883 435 T HN 0.218 nan 8.240 nan 0.000 0.493 436 A N 2.783 125.576 122.820 -0.045 0.000 1.986 436 A HA 0.053 4.386 4.320 0.023 0.000 0.220 436 A C 2.224 179.776 177.584 -0.053 0.000 1.171 436 A CA 1.516 53.528 52.037 -0.041 0.000 0.640 436 A CB -0.735 18.241 19.000 -0.040 0.000 0.811 436 A HN 0.718 nan 8.150 nan 0.000 0.451 437 L N -2.692 118.487 121.223 -0.073 0.000 2.688 437 L HA 0.226 4.580 4.340 0.023 0.000 0.234 437 L C 0.380 177.209 176.870 -0.067 0.000 1.192 437 L CA 0.363 55.111 54.840 -0.154 0.000 0.984 437 L CB -1.301 40.530 42.059 -0.380 0.000 1.232 437 L HN 0.096 nan 8.230 nan 0.000 0.465 438 N N 2.105 120.808 118.700 0.005 0.000 2.354 438 N HA -0.010 4.744 4.740 0.023 0.000 0.179 438 N C 2.057 177.588 175.510 0.036 0.000 1.021 438 N CA 1.302 54.383 53.050 0.051 0.000 0.887 438 N CB 0.117 38.630 38.487 0.043 0.000 0.974 438 N HN 0.489 nan 8.380 nan 0.000 0.437 439 A N 1.127 123.950 122.820 0.006 0.000 1.948 439 A HA -0.083 4.251 4.320 0.023 0.000 0.220 439 A C 1.020 178.612 177.584 0.013 0.000 1.177 439 A CA 0.906 52.945 52.037 0.003 0.000 0.636 439 A CB -0.563 18.430 19.000 -0.012 0.000 0.815 439 A HN 0.229 nan 8.150 nan 0.000 0.449 440 L N -0.053 121.174 121.223 0.008 0.000 2.276 440 L HA 0.262 4.616 4.340 0.023 0.000 0.286 440 L C 0.203 177.156 176.870 0.139 0.000 1.061 440 L CA -0.797 54.070 54.840 0.045 0.000 0.807 440 L CB 1.227 43.281 42.059 -0.008 0.000 1.177 440 L HN 0.117 nan 8.230 nan 0.000 0.429 441 K N 3.681 124.149 120.400 0.114 0.000 2.437 441 K HA 0.012 4.346 4.320 0.023 0.000 0.277 441 K C -0.454 176.245 176.600 0.164 0.000 1.073 441 K CA 0.335 56.688 56.287 0.110 0.000 1.105 441 K CB 0.115 32.648 32.500 0.056 0.000 0.881 441 K HN 0.474 nan 8.250 nan 0.000 0.475 442 L N 6.491 127.803 121.223 0.148 0.000 2.325 442 L HA 0.153 4.507 4.340 0.023 0.000 0.284 442 L C -0.646 176.179 176.870 -0.075 0.000 1.089 442 L CA -0.757 54.097 54.840 0.023 0.000 0.836 442 L CB 0.703 42.805 42.059 0.072 0.000 1.184 442 L HN 0.432 nan 8.230 nan 0.000 0.444 443 V N 4.529 124.343 119.914 -0.166 0.000 2.529 443 V HA 0.042 4.176 4.120 0.023 0.000 0.292 443 V C 0.556 176.591 176.094 -0.098 0.000 1.028 443 V CA 0.214 62.442 62.300 -0.120 0.000 1.074 443 V CB 0.849 32.581 31.823 -0.151 0.000 0.958 443 V HN 0.771 nan 8.190 nan 0.000 0.481 444 T N 2.856 117.382 114.554 -0.048 0.000 2.823 444 T HA 0.376 4.740 4.350 0.023 0.000 0.279 444 T C 1.196 175.889 174.700 -0.012 0.000 0.998 444 T CA 0.130 62.214 62.100 -0.027 0.000 0.994 444 T CB 1.537 70.399 68.868 -0.011 0.000 0.960 444 T HN 0.816 nan 8.240 nan 0.000 0.448 445 D N 1.626 122.023 120.400 -0.005 0.000 2.239 445 D HA -0.106 4.548 4.640 0.023 0.000 0.202 445 D C 1.792 178.095 176.300 0.005 0.000 0.993 445 D CA 1.907 55.910 54.000 0.004 0.000 0.874 445 D CB -0.603 40.202 40.800 0.007 0.000 0.922 445 D HN 0.797 nan 8.370 nan 0.000 0.464 446 E N -0.406 119.796 120.200 0.003 0.000 2.452 446 E HA 0.142 4.506 4.350 0.023 0.000 0.197 446 E C 0.535 177.137 176.600 0.004 0.000 1.022 446 E CA 0.004 56.407 56.400 0.005 0.000 0.890 446 E CB 0.067 29.771 29.700 0.006 0.000 0.918 446 E HN 0.553 nan 8.360 nan 0.000 0.496 447 N N 0.873 119.573 118.700 0.001 0.000 2.696 447 N HA 0.291 5.045 4.740 0.023 0.000 0.246 447 N C -0.867 174.643 175.510 -0.001 0.000 1.057 447 N CA -0.254 52.797 53.050 0.001 0.000 0.867 447 N CB 1.471 39.958 38.487 0.001 0.000 1.141 447 N HN 0.076 nan 8.380 nan 0.000 0.517 448 K N 0.703 121.104 120.400 0.002 0.000 3.278 448 K HA 0.092 4.426 4.320 0.023 0.000 0.200 448 K C -0.162 176.441 176.600 0.005 0.000 1.107 448 K CA -0.093 56.196 56.287 0.004 0.000 0.923 448 K CB 0.639 33.144 32.500 0.008 0.000 0.787 448 K HN 0.613 nan 8.250 nan 0.000 0.481 449 E N 1.732 121.934 120.200 0.004 0.000 2.752 449 E HA -0.119 4.245 4.350 0.023 0.000 0.241 449 E C 0.530 177.133 176.600 0.004 0.000 1.016 449 E CA 0.651 57.054 56.400 0.004 0.000 0.952 449 E CB -0.323 29.379 29.700 0.003 0.000 0.921 449 E HN 0.385 nan 8.360 nan 0.000 0.515 450 E N 1.398 121.601 120.200 0.005 0.000 2.153 450 E HA -0.131 4.233 4.350 0.023 0.000 0.194 450 E C 1.026 177.629 176.600 0.006 0.000 0.988 450 E CA 1.210 57.614 56.400 0.007 0.000 0.811 450 E CB 0.272 29.976 29.700 0.007 0.000 0.746 450 E HN 0.792 nan 8.360 nan 0.000 0.466 451 E N -0.306 119.897 120.200 0.004 0.000 2.320 451 E HA 0.070 4.434 4.350 0.023 0.000 0.189 451 E C 0.494 177.096 176.600 0.003 0.000 1.100 451 E CA -0.158 56.244 56.400 0.003 0.000 1.009 451 E CB 0.547 30.249 29.700 0.003 0.000 1.145 451 E HN -0.020 nan 8.360 nan 0.000 0.454 452 S N -1.091 114.611 115.700 0.003 0.000 5.436 452 S HA 0.117 4.601 4.470 0.023 0.000 0.141 452 S C 1.245 175.845 174.600 0.001 0.000 1.082 452 S CA -0.298 57.903 58.200 0.002 0.000 1.393 452 S CB -0.309 62.893 63.200 0.003 0.000 2.010 452 S HN 0.136 nan 8.310 nan 0.000 0.610 453 I N 2.695 123.265 120.570 -0.000 0.000 2.206 453 I HA 0.152 4.336 4.170 0.023 0.000 0.239 453 I C 1.706 177.821 176.117 -0.004 0.000 1.078 453 I CA 1.357 62.654 61.300 -0.004 0.000 1.367 453 I CB -0.277 37.720 38.000 -0.006 0.000 1.078 453 I HN 0.358 nan 8.210 nan 0.000 0.413 454 K N 1.071 121.473 120.400 0.004 0.000 2.243 454 K HA 0.063 4.396 4.320 0.023 0.000 0.232 454 K C 0.075 176.682 176.600 0.012 0.000 1.237 454 K CA 0.769 57.064 56.287 0.013 0.000 1.161 454 K CB -0.656 31.855 32.500 0.018 0.000 1.505 454 K HN 0.465 nan 8.250 nan 0.000 0.271 455 D N -1.055 119.349 120.400 0.008 0.000 1.874 455 D HA 0.089 4.743 4.640 0.023 0.000 0.411 455 D C 0.453 176.754 176.300 0.001 0.000 1.282 455 D CA 0.698 54.701 54.000 0.006 0.000 1.161 455 D CB -0.516 40.286 40.800 0.004 0.000 2.504 455 D HN 0.593 nan 8.370 nan 0.000 0.334 456 A N 2.397 125.213 122.820 -0.006 0.000 2.531 456 A HA 0.427 4.761 4.320 0.023 0.000 0.236 456 A C -2.127 175.444 177.584 -0.023 0.000 1.062 456 A CA -0.317 51.711 52.037 -0.014 0.000 0.760 456 A CB -0.447 18.543 19.000 -0.016 0.000 0.995 456 A HN 0.206 nan 8.150 nan 0.000 0.501 457 P HA 0.075 nan 4.420 nan 0.000 0.261 457 P C -0.616 176.637 177.300 -0.077 0.000 1.173 457 P CA 0.690 63.763 63.100 -0.045 0.000 0.760 457 P CB 0.251 31.920 31.700 -0.052 0.000 0.783 458 K N 1.613 121.948 120.400 -0.109 0.000 2.318 458 K HA 0.720 5.054 4.320 0.023 0.000 0.249 458 K C -0.615 175.797 176.600 -0.313 0.000 0.942 458 K CA -0.942 55.200 56.287 -0.242 0.000 0.808 458 K CB 2.544 34.818 32.500 -0.377 0.000 1.189 458 K HN 0.407 nan 8.250 nan 0.000 0.428 459 A N 2.466 125.093 122.820 -0.322 0.000 2.304 459 A HA 0.592 4.926 4.320 0.023 0.000 0.323 459 A C -1.494 175.899 177.584 -0.319 0.000 1.195 459 A CA -0.495 51.416 52.037 -0.210 0.000 0.826 459 A CB 0.266 19.255 19.000 -0.018 0.000 1.184 459 A HN 0.622 nan 8.150 nan 0.000 0.496 460 Y N 1.672 121.919 120.300 -0.087 0.000 2.377 460 Y HA 0.606 5.170 4.550 0.023 0.000 0.339 460 Y C 0.053 175.793 175.900 -0.266 0.000 1.011 460 Y CA -0.651 57.241 58.100 -0.347 0.000 1.093 460 Y CB 1.733 39.666 38.460 -0.877 0.000 1.201 460 Y HN 0.494 nan 8.280 nan 0.000 0.455 461 L N 2.124 123.304 121.223 -0.073 0.000 2.362 461 L HA 0.709 5.063 4.340 0.023 0.000 0.271 461 L C -0.630 176.279 176.870 0.065 0.000 1.002 461 L CA -0.768 54.037 54.840 -0.057 0.000 0.818 461 L CB 2.029 43.913 42.059 -0.292 0.000 1.298 461 L HN 0.529 nan 8.230 nan 0.000 0.420 462 S N 0.495 116.268 115.700 0.121 0.000 2.557 462 S HA 0.641 5.125 4.470 0.023 0.000 0.291 462 S C -0.533 174.069 174.600 0.005 0.000 1.116 462 S CA -0.467 57.808 58.200 0.125 0.000 0.992 462 S CB 2.227 65.519 63.200 0.154 0.000 1.028 462 S HN 0.590 nan 8.310 nan 0.000 0.484 463 T N 3.678 118.274 114.554 0.069 0.000 2.841 463 T HA 0.511 4.875 4.350 0.023 0.000 0.285 463 T C -0.643 174.057 174.700 -0.001 0.000 0.991 463 T CA -0.500 61.590 62.100 -0.016 0.000 0.966 463 T CB 0.853 69.722 68.868 0.002 0.000 0.962 463 T HN 0.375 nan 8.240 nan 0.000 0.438 464 M N 2.932 122.478 119.600 -0.090 0.000 2.423 464 M HA 0.524 5.018 4.480 0.023 0.000 0.335 464 M C -1.215 174.973 176.300 -0.186 0.000 1.177 464 M CA -0.439 54.829 55.300 -0.053 0.000 1.038 464 M CB 1.120 33.712 32.600 -0.014 0.000 1.641 464 M HN 0.510 nan 8.290 nan 0.000 0.455 465 Y N 2.530 122.933 120.300 0.172 0.000 2.341 465 Y HA 0.622 5.186 4.550 0.023 0.000 0.338 465 Y C -0.541 175.514 175.900 0.259 0.000 0.965 465 Y CA -0.570 57.680 58.100 0.250 0.000 1.108 465 Y CB 1.020 39.727 38.460 0.411 0.000 1.180 465 Y HN 0.502 nan 8.280 nan 0.000 0.458 466 I N 3.312 124.084 120.570 0.336 0.000 2.330 466 I HA 0.394 4.577 4.170 0.023 0.000 0.289 466 I C 0.715 176.924 176.117 0.152 0.000 1.001 466 I CA -0.561 60.888 61.300 0.248 0.000 1.193 466 I CB 1.286 39.332 38.000 0.077 0.000 1.345 466 I HN 0.790 nan 8.210 nan 0.000 0.461 467 G N 7.089 115.886 108.800 -0.004 0.000 2.442 467 G HA2 0.574 4.548 3.960 0.023 0.000 0.249 467 G HA3 0.574 4.548 3.960 0.023 0.000 0.249 467 G C -0.680 173.650 174.900 -0.949 0.000 1.263 467 G CA -0.284 44.300 45.100 -0.861 0.000 0.846 467 G HN 0.467 nan 8.290 nan 0.000 0.555 468 L N 1.339 121.990 121.223 -0.952 0.000 2.401 468 L HA 0.466 4.820 4.340 0.023 0.000 0.266 468 L C -1.107 175.441 176.870 -0.536 0.000 0.991 468 L CA -0.959 53.472 54.840 -0.681 0.000 0.818 468 L CB 2.684 44.455 42.059 -0.480 0.000 1.321 468 L HN 0.359 nan 8.230 nan 0.000 0.413 469 D N 1.314 121.423 120.400 -0.485 0.000 2.629 469 D HA 0.541 5.195 4.640 0.023 0.000 0.250 469 D C -1.201 174.902 176.300 -0.328 0.000 1.126 469 D CA -0.083 53.818 54.000 -0.164 0.000 0.852 469 D CB 1.429 42.256 40.800 0.044 0.000 1.335 469 D HN 0.062 nan 8.370 nan 0.000 0.518 470 F N 1.410 121.459 119.950 0.166 0.000 2.450 470 F HA 0.377 4.918 4.527 0.024 0.000 0.328 470 F C 1.731 177.582 175.800 0.086 0.000 1.068 470 F CA -0.706 57.353 58.000 0.099 0.000 1.007 470 F CB 1.152 40.195 39.000 0.071 0.000 1.251 470 F HN 0.300 nan 8.300 nan 0.000 0.492 471 N N 1.152 120.009 118.700 0.261 0.000 2.424 471 N HA 0.237 4.991 4.740 0.023 0.000 0.178 471 N C 0.743 176.334 175.510 0.135 0.000 1.060 471 N CA 0.769 53.913 53.050 0.157 0.000 0.901 471 N CB 0.141 38.694 38.487 0.110 0.000 0.979 471 N HN 0.576 nan 8.380 nan 0.000 0.451 475 K N 0.836 121.251 120.400 0.026 0.000 2.259 475 K HA 0.610 4.944 4.320 0.023 0.000 0.252 475 K C -1.058 175.546 176.600 0.006 0.000 0.936 475 K CA -0.804 55.493 56.287 0.016 0.000 0.810 475 K CB 1.784 34.294 32.500 0.017 0.000 1.143 475 K HN 0.025 nan 8.250 nan 0.000 0.427 476 K N 2.328 122.727 120.400 -0.002 0.000 2.404 476 K HA 0.227 4.561 4.320 0.023 0.000 0.257 476 K C -0.827 175.758 176.600 -0.024 0.000 1.026 476 K CA -0.510 55.770 56.287 -0.011 0.000 0.951 476 K CB 1.149 33.645 32.500 -0.006 0.000 1.203 476 K HN 0.772 nan 8.250 nan 0.000 0.446 477 E N 0.564 120.739 120.200 -0.042 0.000 2.396 477 E HA 0.307 4.671 4.350 0.023 0.000 0.280 477 E C -1.286 175.256 176.600 -0.098 0.000 1.065 477 E CA -1.179 55.187 56.400 -0.057 0.000 0.831 477 E CB 0.987 30.660 29.700 -0.045 0.000 1.272 477 E HN 0.422 nan 8.360 nan 0.000 0.443 478 K N 0.667 121.005 120.400 -0.104 0.000 2.349 478 K HA 0.418 4.752 4.320 0.023 0.000 0.288 478 K C -0.220 176.279 176.600 -0.168 0.000 1.058 478 K CA -0.364 55.832 56.287 -0.151 0.000 0.953 478 K CB 1.237 33.663 32.500 -0.124 0.000 0.997 478 K HN 0.428 nan 8.250 nan 0.000 0.477 479 V N 4.180 123.933 119.914 -0.268 0.000 2.415 479 V HA -0.038 4.096 4.120 0.023 0.000 0.267 479 V C 0.126 176.091 176.094 -0.216 0.000 1.042 479 V CA 0.046 62.184 62.300 -0.269 0.000 1.000 479 V CB 0.536 32.060 31.823 -0.498 0.000 1.015 479 V HN 0.673 nan 8.190 nan 0.000 0.478 480 D N 5.549 125.892 120.400 -0.095 0.000 2.412 480 D HA 0.338 4.992 4.640 0.023 0.000 0.224 480 D C 0.397 176.705 176.300 0.014 0.000 1.093 480 D CA -0.372 53.616 54.000 -0.020 0.000 0.850 480 D CB 1.272 42.096 40.800 0.040 0.000 1.046 480 D HN 0.589 nan 8.370 nan 0.000 0.507 481 I N 1.799 122.380 120.570 0.019 0.000 3.707 481 I HA 0.218 4.401 4.170 0.023 0.000 0.330 481 I C 1.407 177.546 176.117 0.036 0.000 1.572 481 I CA -0.580 60.733 61.300 0.021 0.000 1.104 481 I CB 0.214 38.240 38.000 0.043 0.000 1.240 481 I HN 0.287 nan 8.210 nan 0.000 0.475 482 H N 1.311 120.380 119.070 -0.002 0.000 2.395 482 H HA -0.034 4.536 4.556 0.023 0.000 0.299 482 H C 1.780 177.131 175.328 0.039 0.000 1.070 482 H CA 1.210 57.269 56.048 0.018 0.000 1.356 482 H CB -0.034 29.731 29.762 0.006 0.000 1.401 482 H HN 0.331 nan 8.280 nan 0.000 0.524 483 I N 2.254 122.447 120.570 -0.628 0.000 2.099 483 I HA -0.147 4.037 4.170 0.023 0.000 0.239 483 I C -0.349 175.707 176.117 -0.102 0.000 1.066 483 I CA 0.795 61.875 61.300 -0.367 0.000 1.324 483 I CB -2.350 35.452 38.000 -0.329 0.000 1.037 483 I HN 0.260 nan 8.210 nan 0.000 0.401 484 P HA -0.098 nan 4.420 nan 0.000 0.216 484 P C 2.093 179.446 177.300 0.088 0.000 1.150 484 P CA 1.475 64.587 63.100 0.020 0.000 0.843 484 P CB -0.110 31.597 31.700 0.011 0.000 0.787 485 C N -1.659 117.695 119.300 0.090 0.000 2.446 485 C HA -0.071 4.403 4.460 0.023 0.000 0.277 485 C C 2.780 177.903 174.990 0.222 0.000 1.275 485 C CA 1.564 60.681 59.018 0.166 0.000 1.727 485 C CB -1.823 26.004 27.740 0.146 0.000 2.010 485 C HN 0.289 nan 8.230 nan 0.000 0.486 486 T N 0.490 115.132 114.554 0.147 0.000 2.777 486 T HA -0.135 4.228 4.350 0.023 0.000 0.266 486 T C 1.680 176.445 174.700 0.109 0.000 1.040 486 T CA 1.333 63.511 62.100 0.130 0.000 1.141 486 T CB -0.220 68.712 68.868 0.106 0.000 0.868 486 T HN 0.631 nan 8.240 nan 0.000 0.444 487 E N 0.240 120.498 120.200 0.096 0.000 2.051 487 E HA -0.105 4.259 4.350 0.023 0.000 0.192 487 E C 1.860 178.526 176.600 0.110 0.000 0.991 487 E CA 1.011 57.460 56.400 0.081 0.000 0.799 487 E CB -0.279 29.460 29.700 0.065 0.000 0.748 487 E HN 0.466 nan 8.360 nan 0.000 0.449 488 F N 1.532 121.499 119.950 0.028 0.000 2.063 488 F HA -0.302 4.239 4.527 0.023 0.000 0.298 488 F C 2.127 177.953 175.800 0.044 0.000 1.109 488 F CA 1.396 59.414 58.000 0.030 0.000 1.212 488 F CB -0.537 38.483 39.000 0.032 0.000 0.973 488 F HN -0.192 nan 8.300 nan 0.000 0.480 489 V N 1.116 121.001 119.914 -0.048 0.000 2.282 489 V HA -0.399 3.735 4.120 0.023 0.000 0.249 489 V C 1.932 177.949 176.094 -0.127 0.000 1.057 489 V CA 2.605 64.825 62.300 -0.132 0.000 1.032 489 V CB -1.056 30.816 31.823 0.081 0.000 0.645 489 V HN 0.460 nan 8.190 nan 0.000 0.447 490 N N -0.211 118.464 118.700 -0.041 0.000 2.443 490 N HA -0.127 4.627 4.740 0.023 0.000 0.184 490 N C 1.434 176.915 175.510 -0.048 0.000 1.037 490 N CA 0.465 53.505 53.050 -0.017 0.000 0.896 490 N CB -0.114 38.382 38.487 0.016 0.000 0.959 490 N HN 0.264 nan 8.380 nan 0.000 0.442 491 L N 0.298 121.453 121.223 -0.112 0.000 2.291 491 L HA -0.007 4.347 4.340 0.023 0.000 0.214 491 L C 0.840 177.616 176.870 -0.156 0.000 1.120 491 L CA 0.653 55.423 54.840 -0.116 0.000 0.799 491 L CB -0.468 41.527 42.059 -0.106 0.000 0.925 491 L HN 0.250 nan 8.230 nan 0.000 0.446 492 C N 0.492 119.647 119.300 -0.243 0.000 2.463 492 C HA 0.153 4.627 4.460 0.023 0.000 0.430 492 C C 1.328 176.358 174.990 0.065 0.000 1.288 492 C CA -0.730 58.182 59.018 -0.176 0.000 1.619 492 C CB -2.200 25.361 27.740 -0.299 0.000 1.864 492 C HN 0.172 nan 8.230 nan 0.000 0.595 493 R N 1.228 121.754 120.500 0.044 0.000 2.390 493 R HA 0.219 4.573 4.340 0.023 0.000 0.291 493 R C 0.207 176.590 176.300 0.138 0.000 1.070 493 R CA 0.219 56.371 56.100 0.087 0.000 1.014 493 R CB 0.521 30.843 30.300 0.036 0.000 1.007 493 R HN 0.376 nan 8.270 nan 0.000 0.466 494 S N 4.453 120.244 115.700 0.151 0.000 2.519 494 S HA 0.080 4.564 4.470 0.023 0.000 0.320 494 S C 1.349 175.970 174.600 0.035 0.000 1.179 494 S CA 0.092 58.361 58.200 0.115 0.000 1.173 494 S CB -0.586 62.605 63.200 -0.015 0.000 1.224 494 S HN 0.573 nan 8.310 nan 0.000 0.542 495 F N 2.485 122.467 119.950 0.053 0.000 1.999 495 F HA 0.072 4.613 4.527 0.023 0.000 0.293 495 F C 1.860 177.654 175.800 -0.009 0.000 1.173 495 F CA 1.310 59.322 58.000 0.021 0.000 1.162 495 F CB -0.609 38.409 39.000 0.029 0.000 0.981 495 F HN 0.620 nan 8.300 nan 0.000 0.479 496 N N 1.023 119.712 118.700 -0.019 0.000 2.541 496 N HA 0.448 5.202 4.740 0.023 0.000 0.297 496 N C -0.545 174.919 175.510 -0.076 0.000 1.503 496 N CA 0.936 53.962 53.050 -0.039 0.000 0.919 496 N CB 0.157 38.631 38.487 -0.021 0.000 1.305 496 N HN 0.880 nan 8.380 nan 0.000 0.501 497 E N -0.648 119.469 120.200 -0.139 0.000 2.401 497 E HA 0.404 4.768 4.350 0.023 0.000 0.280 497 E C -1.969 174.357 176.600 -0.457 0.000 1.039 497 E CA -0.803 55.430 56.400 -0.278 0.000 0.814 497 E CB 1.215 30.735 29.700 -0.300 0.000 1.275 497 E HN 0.119 nan 8.360 nan 0.000 0.448 498 D N -0.473 119.575 120.400 -0.588 0.000 2.256 498 D HA 0.553 5.207 4.640 0.023 0.000 0.246 498 D C -0.902 174.881 176.300 -0.862 0.000 1.042 498 D CA -0.222 53.469 54.000 -0.515 0.000 0.841 498 D CB 1.089 41.745 40.800 -0.241 0.000 1.223 498 D HN 0.548 nan 8.370 nan 0.000 0.470 499 Y N 0.477 120.585 120.300 -0.321 0.000 2.707 499 Y HA 0.286 4.850 4.550 0.023 0.000 0.249 499 Y C 1.826 177.553 175.900 -0.289 0.000 1.166 499 Y CA -0.626 57.092 58.100 -0.636 0.000 1.184 499 Y CB 1.487 39.149 38.460 -1.330 0.000 1.240 499 Y HN 0.514 nan 8.280 nan 0.000 0.547 500 G N -0.551 108.236 108.800 -0.023 0.000 2.813 500 G HA2 -0.154 3.820 3.960 0.023 0.000 0.209 500 G HA3 -0.154 3.820 3.960 0.023 0.000 0.209 500 G C 0.203 175.120 174.900 0.027 0.000 1.150 500 G CA 0.127 45.243 45.100 0.026 0.000 0.785 500 G HN 0.150 nan 8.290 nan 0.000 0.535 501 D N 1.031 121.454 120.400 0.039 0.000 2.508 501 D HA 0.072 4.726 4.640 0.023 0.000 0.224 501 D C 1.639 177.906 176.300 -0.055 0.000 1.171 501 D CA -0.711 53.249 54.000 -0.067 0.000 1.006 501 D CB -0.111 40.654 40.800 -0.059 0.000 1.073 501 D HN 0.553 nan 8.370 nan 0.000 0.513 502 H N 1.467 120.577 119.070 0.068 0.000 2.543 502 H HA -0.027 4.543 4.556 0.023 0.000 0.286 502 H C 1.404 176.803 175.328 0.118 0.000 1.037 502 H CA 1.036 57.137 56.048 0.087 0.000 1.250 502 H CB -0.100 29.697 29.762 0.058 0.000 1.373 502 H HN 0.217 nan 8.280 nan 0.000 0.580 503 K N 0.086 120.514 120.400 0.046 0.000 2.360 503 K HA -0.066 4.268 4.320 0.023 0.000 0.201 503 K C 1.079 177.728 176.600 0.081 0.000 1.046 503 K CA 1.163 57.520 56.287 0.118 0.000 0.940 503 K CB 0.290 32.780 32.500 -0.017 0.000 0.748 503 K HN 0.292 nan 8.250 nan 0.000 0.465 504 V N -0.843 119.046 119.914 -0.041 0.000 3.001 504 V HA 0.129 4.263 4.120 0.023 0.000 0.228 504 V C 0.254 176.168 176.094 -0.301 0.000 1.204 504 V CA 0.211 62.306 62.300 -0.341 0.000 1.247 504 V CB 0.067 31.490 31.823 -0.666 0.000 1.093 504 V HN -0.054 nan 8.190 nan 0.000 0.504 505 F N 1.226 121.204 119.950 0.046 0.000 2.425 505 F HA 0.583 5.124 4.527 0.023 0.000 0.331 505 F C 0.326 176.205 175.800 0.132 0.000 1.085 505 F CA -0.431 57.520 58.000 -0.081 0.000 1.028 505 F CB 0.709 39.191 39.000 -0.864 0.000 1.177 505 F HN 0.046 nan 8.300 nan 0.000 0.487 506 N N 1.234 120.309 118.700 0.625 0.000 2.525 506 N HA 0.633 5.387 4.740 0.023 0.000 0.270 506 N C -2.174 173.853 175.510 0.861 0.000 1.321 506 N CA -0.601 52.803 53.050 0.591 0.000 0.797 506 N CB 2.907 41.581 38.487 0.312 0.000 1.529 506 N HN 0.468 nan 8.380 nan 0.000 0.491 507 L N 0.937 122.536 121.223 0.627 0.000 2.505 507 L HA 0.812 5.166 4.340 0.023 0.000 0.266 507 L C -1.609 175.504 176.870 0.405 0.000 0.954 507 L CA -0.378 54.775 54.840 0.522 0.000 0.852 507 L CB 1.501 43.840 42.059 0.466 0.000 1.282 507 L HN 0.708 nan 8.230 nan 0.000 0.403 508 A N 4.530 127.586 122.820 0.393 0.000 2.515 508 A HA 0.901 5.234 4.320 0.023 0.000 0.298 508 A C -2.046 175.696 177.584 0.264 0.000 1.059 508 A CA -0.457 51.783 52.037 0.338 0.000 0.698 508 A CB 1.573 20.842 19.000 0.449 0.000 1.289 508 A HN 0.583 nan 8.150 nan 0.000 0.404 509 L N 1.117 122.475 121.223 0.225 0.000 2.354 509 L HA 0.798 5.152 4.340 0.023 0.000 0.269 509 L C 0.188 177.164 176.870 0.177 0.000 1.005 509 L CA -0.265 54.684 54.840 0.182 0.000 0.819 509 L CB 2.026 44.191 42.059 0.177 0.000 1.311 509 L HN 0.811 nan 8.230 nan 0.000 0.423 510 R N 1.814 122.414 120.500 0.166 0.000 2.548 510 R HA 0.424 4.778 4.340 0.023 0.000 0.280 510 R C -1.971 174.459 176.300 0.216 0.000 1.061 510 R CA -0.593 55.614 56.100 0.178 0.000 0.915 510 R CB 1.540 31.927 30.300 0.145 0.000 1.210 510 R HN 0.512 nan 8.270 nan 0.000 0.442 511 F N 5.117 125.120 119.950 0.088 0.000 2.410 511 F HA 0.565 5.106 4.527 0.023 0.000 0.349 511 F C -1.229 174.635 175.800 0.108 0.000 1.117 511 F CA -0.280 57.782 58.000 0.104 0.000 1.104 511 F CB 1.283 40.326 39.000 0.072 0.000 1.122 511 F HN 0.134 nan 8.300 nan 0.000 0.483 512 V N 6.264 125.877 119.914 -0.501 0.000 2.760 512 V HA 0.308 4.442 4.120 0.023 0.000 0.309 512 V C -0.634 175.246 176.094 -0.355 0.000 1.077 512 V CA -1.198 60.930 62.300 -0.286 0.000 0.910 512 V CB 2.306 34.074 31.823 -0.092 0.000 1.008 512 V HN 0.677 nan 8.190 nan 0.000 0.424 513 K N 2.275 122.498 120.400 -0.295 0.000 2.237 513 K HA 0.360 4.694 4.320 0.023 0.000 0.270 513 K C 1.404 177.792 176.600 -0.353 0.000 1.015 513 K CA 0.411 56.509 56.287 -0.315 0.000 0.949 513 K CB 1.060 33.263 32.500 -0.495 0.000 0.976 513 K HN 0.880 nan 8.250 nan 0.000 0.472 514 G N 1.983 110.668 108.800 -0.191 0.000 2.574 514 G HA2 -0.329 3.645 3.960 0.023 0.000 0.220 514 G HA3 -0.329 3.645 3.960 0.023 0.000 0.220 514 G C 1.331 176.158 174.900 -0.123 0.000 1.173 514 G CA 1.523 46.595 45.100 -0.047 0.000 0.772 514 G HN 0.853 nan 8.290 nan 0.000 0.585 515 Y N 0.260 120.546 120.300 -0.024 0.000 2.384 515 Y HA 0.053 4.617 4.550 0.023 0.000 0.289 515 Y C 1.716 177.587 175.900 -0.048 0.000 1.152 515 Y CA 0.975 59.043 58.100 -0.053 0.000 1.258 515 Y CB -0.579 37.861 38.460 -0.034 0.000 0.979 515 Y HN 0.287 nan 8.280 nan 0.000 0.549 516 D N 0.265 120.533 120.400 -0.220 0.000 2.358 516 D HA 0.134 4.788 4.640 0.023 0.000 0.224 516 D C -0.171 176.086 176.300 -0.072 0.000 1.123 516 D CA -0.127 53.841 54.000 -0.054 0.000 0.833 516 D CB -0.281 40.447 40.800 -0.119 0.000 0.946 516 D HN 0.311 nan 8.370 nan 0.000 0.505 517 L N 1.159 122.303 121.223 -0.131 0.000 2.456 517 L HA 0.254 4.608 4.340 0.023 0.000 0.272 517 L C -1.803 174.951 176.870 -0.193 0.000 1.189 517 L CA -1.678 53.019 54.840 -0.238 0.000 0.846 517 L CB 0.385 42.165 42.059 -0.464 0.000 1.111 517 L HN -0.007 nan 8.230 nan 0.000 0.475 518 P HA -0.078 nan 4.420 nan 0.000 0.263 518 P C 0.009 177.149 177.300 -0.267 0.000 1.175 518 P CA 0.096 63.066 63.100 -0.217 0.000 0.761 518 P CB 0.459 31.977 31.700 -0.303 0.000 0.794 519 D N 3.030 123.403 120.400 -0.045 0.000 2.133 519 D HA -0.229 4.425 4.640 0.023 0.000 0.192 519 D C 1.670 177.886 176.300 -0.139 0.000 1.001 519 D CA 1.676 55.679 54.000 0.005 0.000 0.844 519 D CB -0.244 40.614 40.800 0.098 0.000 0.944 519 D HN 0.652 nan 8.370 nan 0.000 0.447 520 E N 0.466 120.569 120.200 -0.163 0.000 2.301 520 E HA -0.189 4.175 4.350 0.023 0.000 0.202 520 E C 1.903 178.232 176.600 -0.452 0.000 1.017 520 E CA 0.952 57.253 56.400 -0.164 0.000 0.831 520 E CB -0.331 29.339 29.700 -0.049 0.000 0.742 520 E HN 0.121 nan 8.360 nan 0.000 0.491 521 V N -0.031 119.297 119.914 -0.977 0.000 3.129 521 V HA 0.043 4.177 4.120 0.023 0.000 0.259 521 V C 0.228 175.490 176.094 -1.386 0.000 1.116 521 V CA 0.678 61.924 62.300 -1.756 0.000 1.127 521 V CB -0.367 29.953 31.823 -2.505 0.000 0.742 521 V HN 0.174 nan 8.190 nan 0.000 0.474 522 F N -0.159 119.529 119.950 -0.437 0.000 2.469 522 F HA 0.469 5.010 4.527 0.023 0.000 0.332 522 F C 0.517 176.275 175.800 -0.070 0.000 1.103 522 F CA -1.225 56.648 58.000 -0.212 0.000 0.979 522 F CB 0.717 39.608 39.000 -0.182 0.000 1.137 522 F HN -0.070 nan 8.300 nan 0.000 0.463 523 D N 1.229 121.738 120.400 0.182 0.000 2.372 523 D HA 0.137 4.791 4.640 0.023 0.000 0.243 523 D C 1.518 177.883 176.300 0.109 0.000 1.297 523 D CA 0.564 54.641 54.000 0.128 0.000 0.958 523 D CB 0.400 41.274 40.800 0.124 0.000 1.114 523 D HN 0.745 nan 8.370 nan 0.000 0.496 524 E N 0.298 120.544 120.200 0.076 0.000 2.118 524 E HA -0.234 4.130 4.350 0.023 0.000 0.195 524 E C 1.260 177.888 176.600 0.047 0.000 0.992 524 E CA 1.846 58.280 56.400 0.055 0.000 0.804 524 E CB -1.002 28.723 29.700 0.042 0.000 0.741 524 E HN 0.607 nan 8.360 nan 0.000 0.458 525 N N 0.133 118.864 118.700 0.051 0.000 2.336 525 N HA 0.071 4.825 4.740 0.023 0.000 0.189 525 N C 0.082 175.610 175.510 0.030 0.000 1.113 525 N CA 0.256 53.325 53.050 0.032 0.000 0.858 525 N CB 0.356 38.857 38.487 0.023 0.000 0.970 525 N HN 0.544 nan 8.380 nan 0.000 0.471 526 E N 0.478 120.723 120.200 0.076 0.000 2.249 526 E HA 0.174 4.538 4.350 0.023 0.000 0.280 526 E C -0.765 175.846 176.600 0.019 0.000 1.016 526 E CA -0.566 55.894 56.400 0.100 0.000 0.830 526 E CB 1.410 31.300 29.700 0.317 0.000 1.081 526 E HN 0.129 nan 8.360 nan 0.000 0.395 527 K N 3.474 123.848 120.400 -0.044 0.000 2.240 527 K HA 0.178 4.512 4.320 0.023 0.000 0.271 527 K C -0.269 176.192 176.600 -0.232 0.000 1.018 527 K CA -0.752 55.455 56.287 -0.133 0.000 0.874 527 K CB 0.683 33.121 32.500 -0.104 0.000 1.098 527 K HN 0.464 nan 8.250 nan 0.000 0.458 528 R N 4.180 124.343 120.500 -0.562 0.000 2.679 528 R HA 0.163 4.517 4.340 0.023 0.000 0.268 528 R C -2.167 173.920 176.300 -0.354 0.000 1.044 528 R CA -1.167 54.364 56.100 -0.949 0.000 1.105 528 R CB -0.390 29.306 30.300 -1.007 0.000 0.989 528 R HN 0.361 nan 8.270 nan 0.000 0.447 529 P HA 0.071 nan 4.420 nan 0.000 0.274 529 P C -0.838 176.458 177.300 -0.007 0.000 1.246 529 P CA -0.486 62.607 63.100 -0.012 0.000 0.795 529 P CB 1.322 33.072 31.700 0.083 0.000 1.006 530 S N -1.753 113.950 115.700 0.005 0.000 2.715 530 S HA 0.719 5.203 4.470 0.023 0.000 0.307 530 S C 0.018 174.524 174.600 -0.157 0.000 1.119 530 S CA -0.953 57.214 58.200 -0.056 0.000 0.937 530 S CB 0.208 63.356 63.200 -0.088 0.000 1.150 530 S HN 0.568 nan 8.310 nan 0.000 0.521 531 K N 0.295 120.426 120.400 -0.448 0.000 2.395 531 K HA 0.538 4.872 4.320 0.023 0.000 0.283 531 K C 0.469 176.930 176.600 -0.233 0.000 1.068 531 K CA 0.199 56.113 56.287 -0.623 0.000 1.039 531 K CB -1.668 30.415 32.500 -0.695 0.000 0.924 531 K HN 1.082 nan 8.250 nan 0.000 0.468 532 K N 0.000 120.335 120.400 -0.108 0.000 2.780 532 K HA 0.000 4.334 4.320 0.023 0.000 0.191 532 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 532 K CB 0.000 32.510 32.500 0.017 0.000 1.064 532 K HN 0.000 nan 8.250 nan 0.000 0.543