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 1pkl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH AXXXXXXXAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.641 174.600 0.069 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 Q N 0.540 120.367 119.800 0.045 0.000 2.167 2 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 2 Q C 1.993 178.039 176.000 0.077 0.000 0.970 2 Q CA 1.980 57.822 55.803 0.065 0.000 0.855 2 Q CB -0.681 28.060 28.738 0.005 0.000 0.911 2 Q HN 0.617 nan 8.270 nan 0.000 0.438 3 L N -0.058 121.186 121.223 0.036 0.000 1.970 3 L HA -0.120 4.220 4.340 0.000 0.000 0.212 3 L C 2.138 179.031 176.870 0.038 0.000 1.071 3 L CA 2.182 57.035 54.840 0.021 0.000 0.751 3 L CB -0.804 41.259 42.059 0.007 0.000 0.889 3 L HN 0.263 nan 8.230 nan 0.000 0.432 4 A N -1.700 121.152 122.820 0.053 0.000 2.019 4 A HA -0.303 4.017 4.320 0.000 0.000 0.219 4 A C 2.146 179.779 177.584 0.081 0.000 1.164 4 A CA 1.881 53.950 52.037 0.053 0.000 0.644 4 A CB -1.014 18.018 19.000 0.052 0.000 0.805 4 A HN 0.755 nan 8.150 nan 0.000 0.449 5 H N 0.280 119.359 119.070 0.015 0.000 2.363 5 H HA -0.017 4.539 4.556 0.000 0.000 0.301 5 H C 1.894 177.230 175.328 0.014 0.000 1.074 5 H CA 1.692 57.755 56.048 0.026 0.000 1.354 5 H CB -0.061 29.730 29.762 0.048 0.000 1.397 5 H HN 0.386 nan 8.280 nan 0.000 0.516 6 N N 0.399 119.106 118.700 0.011 0.000 2.205 6 N HA -0.122 4.618 4.740 0.000 0.000 0.186 6 N C 1.937 177.402 175.510 -0.075 0.000 1.015 6 N CA 1.101 54.119 53.050 -0.054 0.000 0.862 6 N CB -0.242 38.230 38.487 -0.026 0.000 0.986 6 N HN 0.420 nan 8.380 nan 0.000 0.429 7 L N 0.372 121.565 121.223 -0.051 0.000 2.131 7 L HA -0.109 4.231 4.340 0.000 0.000 0.210 7 L C 2.220 179.056 176.870 -0.057 0.000 1.092 7 L CA 1.505 56.321 54.840 -0.040 0.000 0.759 7 L CB -0.941 41.107 42.059 -0.019 0.000 0.903 7 L HN 0.296 nan 8.230 nan 0.000 0.435 8 T N -2.698 111.797 114.554 -0.099 0.000 3.081 8 T HA 0.159 4.509 4.350 0.000 0.000 0.255 8 T C 0.813 175.441 174.700 -0.120 0.000 1.113 8 T CA -0.122 61.917 62.100 -0.102 0.000 1.082 8 T CB -0.254 68.547 68.868 -0.111 0.000 0.939 8 T HN 0.045 nan 8.240 nan 0.000 0.506 9 L N 1.642 122.772 121.223 -0.156 0.000 2.453 9 L HA 0.536 4.876 4.340 0.000 0.000 0.261 9 L C 0.400 177.236 176.870 -0.058 0.000 1.179 9 L CA -0.573 54.194 54.840 -0.121 0.000 0.813 9 L CB 1.073 43.054 42.059 -0.130 0.000 1.110 9 L HN 0.186 nan 8.230 nan 0.000 0.466 10 S N 0.810 116.485 115.700 -0.042 0.000 2.614 10 S HA 0.334 4.804 4.470 0.000 0.000 0.275 10 S C 0.281 174.820 174.600 -0.101 0.000 1.161 10 S CA -0.817 57.367 58.200 -0.027 0.000 0.969 10 S CB 1.177 64.416 63.200 0.064 0.000 1.059 10 S HN 0.557 nan 8.310 nan 0.000 0.482 11 I N 1.329 121.727 120.570 -0.285 0.000 3.334 11 I HA 0.263 4.433 4.170 0.000 0.000 0.282 11 I C 0.102 175.909 176.117 -0.516 0.000 1.313 11 I CA 0.758 61.813 61.300 -0.409 0.000 1.396 11 I CB -0.408 37.285 38.000 -0.512 0.000 1.054 11 I HN 0.453 nan 8.210 nan 0.000 0.495 12 F N 0.704 120.661 119.950 0.012 0.000 2.695 12 F HA 0.318 4.845 4.527 -0.000 0.000 0.303 12 F C 0.699 176.505 175.800 0.010 0.000 1.091 12 F CA -0.610 57.396 58.000 0.009 0.000 1.300 12 F CB -0.327 38.677 39.000 0.006 0.000 1.071 12 F HN 0.043 nan 8.300 nan 0.000 0.578 13 D N 2.115 122.585 120.400 0.116 0.000 2.283 13 D HA 0.200 4.840 4.640 0.000 0.000 0.248 13 D C -2.027 174.309 176.300 0.059 0.000 1.072 13 D CA -1.288 52.762 54.000 0.083 0.000 0.929 13 D CB 0.625 41.459 40.800 0.057 0.000 1.182 13 D HN -0.030 nan 8.370 nan 0.000 0.433 14 P HA 0.060 nan 4.420 nan 0.000 0.276 14 P C -0.201 177.125 177.300 0.042 0.000 1.230 14 P CA -0.427 62.700 63.100 0.045 0.000 0.776 14 P CB 0.761 32.486 31.700 0.042 0.000 0.888 15 V N 0.514 120.450 119.914 0.037 0.000 2.904 15 V HA 0.702 4.822 4.120 0.000 0.000 0.305 15 V C 0.356 176.481 176.094 0.052 0.000 1.067 15 V CA -1.006 61.320 62.300 0.042 0.000 1.044 15 V CB 0.568 32.409 31.823 0.030 0.000 1.050 15 V HN 0.740 nan 8.190 nan 0.000 0.475 16 A N 2.236 125.098 122.820 0.069 0.000 2.332 16 A HA 0.435 4.755 4.320 0.000 0.000 0.258 16 A C 0.554 178.194 177.584 0.093 0.000 1.087 16 A CA -0.268 51.825 52.037 0.093 0.000 0.802 16 A CB -0.304 18.772 19.000 0.126 0.000 1.042 16 A HN 0.975 nan 8.150 nan 0.000 0.489 17 N N -0.809 117.962 118.700 0.117 0.000 2.327 17 N HA 0.151 4.891 4.740 0.000 0.000 0.231 17 N C -1.253 174.353 175.510 0.159 0.000 1.130 17 N CA 0.164 53.275 53.050 0.101 0.000 0.845 17 N CB -0.070 38.464 38.487 0.079 0.000 1.073 17 N HN 0.578 nan 8.380 nan 0.000 0.496 18 Y N 1.016 121.354 120.300 0.064 0.000 2.335 18 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 18 Y C -0.309 175.604 175.900 0.021 0.000 0.987 18 Y CA -1.344 56.792 58.100 0.061 0.000 1.140 18 Y CB 0.427 38.900 38.460 0.021 0.000 1.173 18 Y HN -0.101 nan 8.280 nan 0.000 0.486 19 R N 4.784 124.845 120.500 -0.731 0.000 2.360 19 R HA 0.653 4.993 4.340 0.000 0.000 0.318 19 R C -0.252 175.591 176.300 -0.761 0.000 0.950 19 R CA 0.138 55.911 56.100 -0.545 0.000 0.837 19 R CB 1.207 31.349 30.300 -0.264 0.000 1.165 19 R HN 0.861 nan 8.270 nan 0.000 0.458 20 A N 4.162 126.655 122.820 -0.545 0.000 1.935 20 A HA 0.234 4.554 4.320 0.000 0.000 0.214 20 A C 0.918 178.396 177.584 -0.176 0.000 1.178 20 A CA 0.830 52.676 52.037 -0.318 0.000 0.640 20 A CB -0.167 18.759 19.000 -0.123 0.000 0.825 20 A HN 0.765 nan 8.150 nan 0.000 0.447 21 A N 0.467 123.189 122.820 -0.162 0.000 2.425 21 A HA 0.511 4.831 4.320 0.000 0.000 0.242 21 A C 0.265 177.795 177.584 -0.091 0.000 1.077 21 A CA -0.171 51.797 52.037 -0.114 0.000 0.781 21 A CB 0.170 19.100 19.000 -0.116 0.000 1.020 21 A HN 0.387 nan 8.150 nan 0.000 0.494 22 R N 0.336 120.801 120.500 -0.059 0.000 2.732 22 R HA 0.605 4.945 4.340 0.000 0.000 0.278 22 R C -1.060 175.227 176.300 -0.022 0.000 0.976 22 R CA -0.553 55.527 56.100 -0.033 0.000 0.963 22 R CB 1.249 31.542 30.300 -0.012 0.000 1.150 22 R HN 0.674 nan 8.270 nan 0.000 0.478 23 I N 3.256 123.822 120.570 -0.007 0.000 2.378 23 I HA 0.409 4.579 4.170 0.000 0.000 0.291 23 I C 0.098 176.231 176.117 0.028 0.000 0.992 23 I CA -0.595 60.708 61.300 0.005 0.000 1.154 23 I CB 1.410 39.413 38.000 0.005 0.000 1.315 23 I HN 0.282 nan 8.210 nan 0.000 0.448 24 I N 5.552 126.146 120.570 0.040 0.000 2.377 24 I HA 0.377 4.547 4.170 0.000 0.000 0.293 24 I C -0.636 175.524 176.117 0.071 0.000 0.987 24 I CA -0.409 60.938 61.300 0.077 0.000 1.185 24 I CB 1.494 39.569 38.000 0.125 0.000 1.341 24 I HN 0.540 nan 8.210 nan 0.000 0.455 25 C N 3.581 122.924 119.300 0.071 0.000 2.455 25 C HA 0.464 4.924 4.460 0.000 0.000 0.320 25 C C 0.468 175.506 174.990 0.079 0.000 1.226 25 C CA -0.660 58.398 59.018 0.066 0.000 1.569 25 C CB 1.296 29.066 27.740 0.051 0.000 2.200 25 C HN 0.665 nan 8.230 nan 0.000 0.491 26 T N 4.699 119.305 114.554 0.086 0.000 2.749 26 T HA 0.327 4.677 4.350 0.000 0.000 0.295 26 T C 0.327 175.086 174.700 0.099 0.000 0.936 26 T CA -0.116 62.045 62.100 0.103 0.000 1.060 26 T CB 0.058 68.993 68.868 0.111 0.000 0.904 26 T HN 0.359 nan 8.240 nan 0.000 0.500 27 I N 3.215 123.851 120.570 0.110 0.000 2.519 27 I HA 0.592 4.762 4.170 0.000 0.000 0.287 27 I C 1.019 177.231 176.117 0.159 0.000 1.047 27 I CA 0.019 61.384 61.300 0.109 0.000 1.381 27 I CB 0.656 38.709 38.000 0.088 0.000 1.417 27 I HN 0.810 nan 8.210 nan 0.000 0.540 28 G N 5.880 114.765 108.800 0.142 0.000 2.731 28 G HA2 0.461 4.421 3.960 0.000 0.000 0.309 28 G HA3 0.461 4.421 3.960 0.000 0.000 0.309 28 G C -2.633 172.366 174.900 0.166 0.000 1.273 28 G CA -0.363 44.851 45.100 0.191 0.000 0.798 28 G HN 0.273 nan 8.290 nan 0.000 0.509 29 P HA -0.085 nan 4.420 nan 0.000 0.213 29 P C 2.153 179.490 177.300 0.062 0.000 1.170 29 P CA 2.465 65.630 63.100 0.108 0.000 0.902 29 P CB 0.062 31.798 31.700 0.061 0.000 0.789 30 S N -1.283 114.444 115.700 0.044 0.000 2.402 30 S HA -0.140 4.330 4.470 0.000 0.000 0.233 30 S C 1.522 176.137 174.600 0.025 0.000 1.030 30 S CA 1.992 60.205 58.200 0.023 0.000 1.003 30 S CB -1.236 61.973 63.200 0.014 0.000 0.813 30 S HN 0.424 nan 8.310 nan 0.000 0.477 31 T N -2.136 112.441 114.554 0.038 0.000 3.170 31 T HA 0.319 4.669 4.350 0.000 0.000 0.288 31 T C 0.989 175.702 174.700 0.022 0.000 0.992 31 T CA -0.379 61.740 62.100 0.031 0.000 0.909 31 T CB 0.262 69.153 68.868 0.038 0.000 1.133 31 T HN 0.218 nan 8.240 nan 0.000 0.530 32 Q N 2.119 121.929 119.800 0.016 0.000 2.245 32 Q HA 0.043 4.383 4.340 0.000 0.000 0.201 32 Q C 0.954 176.933 176.000 -0.034 0.000 0.955 32 Q CA 0.562 56.350 55.803 -0.025 0.000 0.870 32 Q CB 0.051 28.745 28.738 -0.073 0.000 0.945 32 Q HN 0.711 nan 8.270 nan 0.000 0.461 33 S N -0.332 115.358 115.700 -0.016 0.000 2.568 33 S HA -0.023 4.447 4.470 0.000 0.000 0.282 33 S C 1.126 175.719 174.600 -0.013 0.000 1.338 33 S CA 0.029 58.219 58.200 -0.016 0.000 1.045 33 S CB 1.423 64.619 63.200 -0.006 0.000 0.873 33 S HN 0.263 nan 8.310 nan 0.000 0.516 34 V N 0.558 120.464 119.914 -0.014 0.000 3.078 34 V HA -0.075 4.045 4.120 0.000 0.000 0.265 34 V C 1.683 177.775 176.094 -0.003 0.000 1.122 34 V CA 1.923 64.217 62.300 -0.010 0.000 1.141 34 V CB -1.047 30.769 31.823 -0.011 0.000 0.735 34 V HN 0.849 nan 8.190 nan 0.000 0.498 35 E N 1.395 121.594 120.200 -0.002 0.000 2.086 35 E HA 0.188 4.538 4.350 0.000 0.000 0.190 35 E C 2.357 178.960 176.600 0.006 0.000 0.975 35 E CA 1.582 57.983 56.400 0.002 0.000 0.813 35 E CB -0.722 28.979 29.700 0.002 0.000 0.768 35 E HN 0.687 nan 8.360 nan 0.000 0.457 36 A N 0.530 123.353 122.820 0.006 0.000 1.969 36 A HA -0.090 4.230 4.320 0.000 0.000 0.218 36 A C 2.139 179.730 177.584 0.013 0.000 1.169 36 A CA 0.903 52.946 52.037 0.010 0.000 0.635 36 A CB -0.577 18.429 19.000 0.010 0.000 0.810 36 A HN 0.182 nan 8.150 nan 0.000 0.445 37 L N -0.603 120.625 121.223 0.008 0.000 2.056 37 L HA -0.168 4.172 4.340 0.000 0.000 0.207 37 L C 2.522 179.399 176.870 0.011 0.000 1.078 37 L CA 1.451 56.297 54.840 0.009 0.000 0.749 37 L CB -0.385 41.675 42.059 0.002 0.000 0.901 37 L HN 0.323 nan 8.230 nan 0.000 0.433 38 K N -0.048 120.357 120.400 0.009 0.000 2.147 38 K HA -0.114 4.206 4.320 0.000 0.000 0.205 38 K C 2.073 178.682 176.600 0.015 0.000 1.049 38 K CA 1.294 57.587 56.287 0.011 0.000 0.936 38 K CB -0.400 32.105 32.500 0.008 0.000 0.722 38 K HN 0.413 nan 8.250 nan 0.000 0.446 39 G N 1.319 110.129 108.800 0.016 0.000 2.408 39 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 39 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 39 G C 1.425 176.339 174.900 0.024 0.000 1.150 39 G CA 0.238 45.350 45.100 0.020 0.000 0.776 39 G HN 0.055 nan 8.290 nan 0.000 0.542 40 L N 0.694 121.931 121.223 0.024 0.000 2.056 40 L HA 0.147 4.487 4.340 0.000 0.000 0.207 40 L C 2.789 179.674 176.870 0.025 0.000 1.078 40 L CA 1.044 55.900 54.840 0.027 0.000 0.749 40 L CB -0.464 41.611 42.059 0.028 0.000 0.901 40 L HN 0.218 nan 8.230 nan 0.000 0.433 41 I N -1.200 119.383 120.570 0.021 0.000 2.226 41 I HA -0.329 3.841 4.170 0.000 0.000 0.245 41 I C 2.318 178.448 176.117 0.022 0.000 1.100 41 I CA 1.105 62.418 61.300 0.021 0.000 1.374 41 I CB -0.301 37.710 38.000 0.018 0.000 1.057 41 I HN 0.365 nan 8.210 nan 0.000 0.413 42 Q N 0.061 119.873 119.800 0.021 0.000 2.291 42 Q HA -0.112 4.228 4.340 0.000 0.000 0.205 42 Q C 2.257 178.269 176.000 0.019 0.000 0.970 42 Q CA 1.378 57.193 55.803 0.020 0.000 0.876 42 Q CB -0.065 28.683 28.738 0.017 0.000 0.935 42 Q HN 0.410 nan 8.270 nan 0.000 0.455 43 S N -0.992 114.721 115.700 0.021 0.000 2.470 43 S HA 0.088 4.558 4.470 0.000 0.000 0.225 43 S C 1.268 175.878 174.600 0.018 0.000 1.006 43 S CA 0.861 59.074 58.200 0.022 0.000 0.934 43 S CB 0.604 63.822 63.200 0.030 0.000 0.778 43 S HN 0.635 nan 8.310 nan 0.000 0.517 44 G N 0.654 109.466 108.800 0.019 0.000 2.507 44 G HA2 -0.110 3.850 3.960 0.000 0.000 0.205 44 G HA3 -0.110 3.850 3.960 0.000 0.000 0.205 44 G C -0.011 174.899 174.900 0.016 0.000 0.996 44 G CA -0.424 44.685 45.100 0.014 0.000 0.776 44 G HN 0.336 nan 8.290 nan 0.000 0.532 45 M N 1.709 121.322 119.600 0.022 0.000 2.219 45 M HA 0.513 4.993 4.480 0.000 0.000 0.353 45 M C 0.878 177.192 176.300 0.024 0.000 1.304 45 M CA 0.554 55.869 55.300 0.025 0.000 1.115 45 M CB 1.082 33.698 32.600 0.027 0.000 1.664 45 M HN -0.022 nan 8.290 nan 0.000 0.459 46 S N 3.195 118.910 115.700 0.025 0.000 2.564 46 S HA 0.233 4.703 4.470 0.000 0.000 0.231 46 S C -0.156 174.459 174.600 0.025 0.000 1.067 46 S CA -0.242 57.973 58.200 0.025 0.000 0.908 46 S CB 0.674 63.889 63.200 0.024 0.000 0.809 46 S HN 0.648 nan 8.310 nan 0.000 0.491 47 V N 1.528 121.463 119.914 0.036 0.000 2.709 47 V HA 0.780 4.900 4.120 0.000 0.000 0.308 47 V C -0.740 175.375 176.094 0.034 0.000 1.062 47 V CA -1.120 61.202 62.300 0.036 0.000 0.901 47 V CB 1.547 33.418 31.823 0.079 0.000 1.003 47 V HN 0.240 nan 8.190 nan 0.000 0.425 48 A N 4.438 127.261 122.820 0.006 0.000 2.253 48 A HA 0.700 5.020 4.320 0.000 0.000 0.316 48 A C -0.027 177.546 177.584 -0.019 0.000 1.327 48 A CA -0.524 51.518 52.037 0.009 0.000 0.917 48 A CB 0.374 19.375 19.000 0.002 0.000 1.162 48 A HN 0.827 nan 8.150 nan 0.000 0.535 49 R N 3.638 124.148 120.500 0.017 0.000 2.265 49 R HA 0.564 4.904 4.340 0.000 0.000 0.319 49 R C -0.971 175.355 176.300 0.043 0.000 1.006 49 R CA -0.342 55.748 56.100 -0.017 0.000 0.880 49 R CB 0.596 30.959 30.300 0.104 0.000 1.077 49 R HN 0.770 nan 8.270 nan 0.000 0.454 50 M N 4.001 123.613 119.600 0.019 0.000 2.088 50 M HA 0.167 4.647 4.480 0.000 0.000 0.346 50 M C -0.209 176.195 176.300 0.172 0.000 1.111 50 M CA -0.708 54.673 55.300 0.134 0.000 1.017 50 M CB 1.352 34.058 32.600 0.178 0.000 1.568 50 M HN 0.417 nan 8.290 nan 0.000 0.445 51 N N 2.689 121.518 118.700 0.215 0.000 2.415 51 N HA 0.116 4.856 4.740 0.000 0.000 0.250 51 N C -0.333 175.324 175.510 0.245 0.000 1.127 51 N CA 0.014 53.196 53.050 0.220 0.000 0.945 51 N CB 0.213 38.826 38.487 0.209 0.000 1.196 51 N HN 0.463 nan 8.380 nan 0.000 0.499 52 F N 1.015 120.934 119.950 -0.053 0.000 2.816 52 F HA -0.001 4.526 4.527 0.000 0.000 0.302 52 F C 2.182 178.011 175.800 0.048 0.000 1.178 52 F CA 0.203 58.196 58.000 -0.011 0.000 1.421 52 F CB -0.299 38.657 39.000 -0.074 0.000 1.114 52 F HN 0.523 nan 8.300 nan 0.000 0.573 53 S N -1.837 113.919 115.700 0.094 0.000 2.603 53 S HA 0.047 4.517 4.470 0.000 0.000 0.220 53 S C 0.149 174.491 174.600 -0.430 0.000 0.967 53 S CA 0.211 58.326 58.200 -0.141 0.000 0.920 53 S CB -0.625 62.453 63.200 -0.203 0.000 0.773 53 S HN 0.450 nan 8.310 nan 0.000 0.529 54 H N -0.844 118.285 119.070 0.098 0.000 3.038 54 H HA 0.604 5.160 4.556 0.000 0.000 0.362 54 H C 0.086 175.379 175.328 -0.059 0.000 1.167 54 H CA -0.114 55.938 56.048 0.005 0.000 1.197 54 H CB 1.706 31.455 29.762 -0.021 0.000 1.840 54 H HN 0.476 nan 8.280 nan 0.000 0.540 55 G N 0.887 109.640 108.800 -0.079 0.000 2.663 55 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 55 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 55 G C -0.359 174.378 174.900 -0.273 0.000 1.246 55 G CA -0.469 44.402 45.100 -0.383 0.000 0.795 55 G HN 0.892 nan 8.290 nan 0.000 0.627 56 S N -0.511 115.036 115.700 -0.255 0.000 2.730 56 S HA 0.578 5.048 4.470 0.000 0.000 0.284 56 S C 1.103 175.640 174.600 -0.105 0.000 1.153 56 S CA 0.210 58.325 58.200 -0.141 0.000 0.995 56 S CB 1.376 64.516 63.200 -0.100 0.000 1.058 56 S HN 0.769 nan 8.310 nan 0.000 0.552 57 H N -0.166 118.745 119.070 -0.264 0.000 2.421 57 H HA -0.075 4.481 4.556 0.000 0.000 0.298 57 H C 2.092 177.289 175.328 -0.220 0.000 1.087 57 H CA 1.504 57.282 56.048 -0.450 0.000 1.330 57 H CB 0.200 29.538 29.762 -0.707 0.000 1.388 57 H HN 0.818 nan 8.280 nan 0.000 0.526 58 E N 0.651 120.857 120.200 0.011 0.000 2.072 58 E HA -0.192 4.158 4.350 0.000 0.000 0.190 58 E C 1.887 178.498 176.600 0.018 0.000 0.982 58 E CA 0.577 57.002 56.400 0.041 0.000 0.803 58 E CB -0.083 29.634 29.700 0.027 0.000 0.755 58 E HN 0.458 nan 8.360 nan 0.000 0.453 59 Y N 1.198 121.402 120.300 -0.161 0.000 2.128 59 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 59 Y C 2.230 178.004 175.900 -0.210 0.000 1.154 59 Y CA 2.249 60.204 58.100 -0.241 0.000 1.149 59 Y CB -0.268 37.940 38.460 -0.419 0.000 0.976 59 Y HN 0.211 nan 8.280 nan 0.000 0.505 60 H N -0.987 118.072 119.070 -0.018 0.000 2.462 60 H HA -0.083 4.473 4.556 0.000 0.000 0.292 60 H C 2.042 177.438 175.328 0.113 0.000 1.049 60 H CA 1.413 57.465 56.048 0.006 0.000 1.334 60 H CB -0.232 29.524 29.762 -0.010 0.000 1.404 60 H HN 0.387 nan 8.280 nan 0.000 0.544 61 Q N 0.740 120.699 119.800 0.265 0.000 2.119 61 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 61 Q C 2.016 178.058 176.000 0.071 0.000 0.972 61 Q CA 1.794 57.744 55.803 0.246 0.000 0.847 61 Q CB -0.177 28.720 28.738 0.264 0.000 0.903 61 Q HN 0.278 nan 8.270 nan 0.000 0.433 62 T N -0.412 114.126 114.554 -0.026 0.000 2.746 62 T HA -0.118 4.232 4.350 0.000 0.000 0.267 62 T C 1.689 176.330 174.700 -0.097 0.000 1.039 62 T CA 1.714 63.761 62.100 -0.089 0.000 1.142 62 T CB -0.562 68.201 68.868 -0.175 0.000 0.866 62 T HN 0.381 nan 8.240 nan 0.000 0.444 63 T N 2.227 116.704 114.554 -0.129 0.000 2.708 63 T HA 0.011 4.361 4.350 0.000 0.000 0.266 63 T C 1.979 176.670 174.700 -0.014 0.000 1.037 63 T CA 0.938 62.993 62.100 -0.075 0.000 1.146 63 T CB -0.426 68.428 68.868 -0.024 0.000 0.865 63 T HN 0.319 nan 8.240 nan 0.000 0.435 64 I N 1.552 122.135 120.570 0.021 0.000 2.163 64 I HA -0.212 3.958 4.170 0.000 0.000 0.243 64 I C 2.355 178.461 176.117 -0.018 0.000 1.085 64 I CA 1.063 62.365 61.300 0.004 0.000 1.347 64 I CB -0.381 37.623 38.000 0.007 0.000 1.044 64 I HN 0.200 nan 8.210 nan 0.000 0.408 65 N N 0.981 119.672 118.700 -0.014 0.000 2.142 65 N HA -0.131 4.609 4.740 0.000 0.000 0.186 65 N C 1.549 177.045 175.510 -0.024 0.000 1.023 65 N CA 1.147 54.185 53.050 -0.020 0.000 0.852 65 N CB -0.598 37.881 38.487 -0.013 0.000 0.998 65 N HN 0.332 nan 8.380 nan 0.000 0.424 66 N N 0.432 119.115 118.700 -0.029 0.000 2.270 66 N HA -0.039 4.701 4.740 0.000 0.000 0.181 66 N C 1.802 177.299 175.510 -0.022 0.000 1.016 66 N CA 0.344 53.378 53.050 -0.027 0.000 0.870 66 N CB -0.380 38.084 38.487 -0.038 0.000 0.979 66 N HN 0.024 nan 8.380 nan 0.000 0.431 67 V N 1.375 121.276 119.914 -0.022 0.000 2.307 67 V HA -0.143 3.977 4.120 0.000 0.000 0.245 67 V C 2.220 178.301 176.094 -0.022 0.000 1.045 67 V CA 1.434 63.723 62.300 -0.018 0.000 1.024 67 V CB -0.293 31.519 31.823 -0.018 0.000 0.651 67 V HN 0.262 nan 8.190 nan 0.000 0.449 68 R N -0.481 120.002 120.500 -0.029 0.000 2.115 68 R HA -0.185 4.155 4.340 0.000 0.000 0.230 68 R C 2.348 178.632 176.300 -0.027 0.000 1.111 68 R CA 1.485 57.564 56.100 -0.034 0.000 0.976 68 R CB -0.232 30.043 30.300 -0.042 0.000 0.870 68 R HN 0.599 nan 8.270 nan 0.000 0.445 69 Q N 0.443 120.230 119.800 -0.021 0.000 2.033 69 Q HA -0.080 4.260 4.340 0.000 0.000 0.196 69 Q C 2.138 178.131 176.000 -0.012 0.000 0.970 69 Q CA 1.269 57.063 55.803 -0.016 0.000 0.828 69 Q CB -0.065 28.665 28.738 -0.014 0.000 0.895 69 Q HN 0.315 nan 8.270 nan 0.000 0.440 70 A N 1.130 123.944 122.820 -0.010 0.000 1.903 70 A HA -0.246 4.074 4.320 0.000 0.000 0.219 70 A C 2.288 179.870 177.584 -0.003 0.000 1.191 70 A CA 2.166 54.200 52.037 -0.005 0.000 0.638 70 A CB -1.163 17.834 19.000 -0.004 0.000 0.823 70 A HN 0.579 nan 8.150 nan 0.000 0.451 71 A N -0.411 122.405 122.820 -0.007 0.000 1.877 71 A HA 0.165 4.485 4.320 0.000 0.000 0.216 71 A C 2.547 180.128 177.584 -0.005 0.000 1.186 71 A CA 2.234 54.268 52.037 -0.006 0.000 0.620 71 A CB -1.118 17.872 19.000 -0.015 0.000 0.822 71 A HN 1.167 nan 8.150 nan 0.000 0.443 72 A N -0.139 122.674 122.820 -0.011 0.000 1.883 72 A HA -0.221 4.099 4.320 0.000 0.000 0.217 72 A C 1.922 179.506 177.584 -0.000 0.000 1.186 72 A CA 1.854 53.885 52.037 -0.009 0.000 0.624 72 A CB -0.624 18.368 19.000 -0.014 0.000 0.822 72 A HN 0.641 nan 8.150 nan 0.000 0.444 73 E N -0.329 119.871 120.200 -0.000 0.000 2.077 73 E HA -0.109 4.241 4.350 0.000 0.000 0.193 73 E C 1.570 178.175 176.600 0.009 0.000 0.989 73 E CA 1.131 57.533 56.400 0.004 0.000 0.800 73 E CB -0.242 29.459 29.700 0.002 0.000 0.746 73 E HN 0.619 nan 8.360 nan 0.000 0.452 74 L N -0.187 121.042 121.223 0.011 0.000 2.599 74 L HA 0.135 4.475 4.340 0.000 0.000 0.230 74 L C 1.213 178.098 176.870 0.024 0.000 1.141 74 L CA 0.205 55.055 54.840 0.017 0.000 0.877 74 L CB -0.205 41.864 42.059 0.018 0.000 1.009 74 L HN 0.275 nan 8.230 nan 0.000 0.447 75 G N 1.054 109.867 108.800 0.022 0.000 2.225 75 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 75 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 75 G C 0.222 175.147 174.900 0.041 0.000 1.024 75 G CA 0.503 45.623 45.100 0.032 0.000 0.784 75 G HN 0.318 nan 8.290 nan 0.000 0.507 76 V N -4.246 115.686 119.914 0.030 0.000 3.204 76 V HA 0.858 4.978 4.120 0.000 0.000 0.316 76 V C -0.146 175.952 176.094 0.006 0.000 1.160 76 V CA -1.821 60.499 62.300 0.033 0.000 1.044 76 V CB 2.087 33.934 31.823 0.040 0.000 1.136 76 V HN 0.113 nan 8.190 nan 0.000 0.455 77 N N 1.665 120.367 118.700 0.002 0.000 2.443 77 N HA 0.578 5.318 4.740 0.000 0.000 0.269 77 N C -1.360 174.141 175.510 -0.016 0.000 0.985 77 N CA -0.270 52.765 53.050 -0.026 0.000 0.921 77 N CB 1.768 40.229 38.487 -0.045 0.000 1.195 77 N HN 0.570 nan 8.380 nan 0.000 0.492 78 I N 1.367 121.923 120.570 -0.024 0.000 2.433 78 I HA 0.392 4.562 4.170 0.000 0.000 0.292 78 I C 0.641 176.739 176.117 -0.031 0.000 1.001 78 I CA -1.065 60.225 61.300 -0.016 0.000 1.119 78 I CB 1.195 39.189 38.000 -0.009 0.000 1.289 78 I HN 0.354 nan 8.210 nan 0.000 0.438 79 A N 7.466 130.271 122.820 -0.025 0.000 2.371 79 A HA 0.657 4.977 4.320 0.000 0.000 0.257 79 A C -0.144 177.405 177.584 -0.058 0.000 1.089 79 A CA -0.182 51.831 52.037 -0.040 0.000 0.794 79 A CB 0.360 19.348 19.000 -0.020 0.000 1.029 79 A HN 0.653 nan 8.150 nan 0.000 0.488 80 I N 1.302 121.818 120.570 -0.091 0.000 2.389 80 I HA 0.513 4.683 4.170 0.000 0.000 0.288 80 I C 0.315 176.311 176.117 -0.203 0.000 0.999 80 I CA -0.215 61.014 61.300 -0.119 0.000 1.129 80 I CB 1.809 39.746 38.000 -0.104 0.000 1.288 80 I HN 0.697 nan 8.210 nan 0.000 0.444 81 A N 7.306 129.946 122.820 -0.299 0.000 2.342 81 A HA 0.724 5.044 4.320 0.000 0.000 0.323 81 A C -1.077 176.194 177.584 -0.522 0.000 1.125 81 A CA -0.529 51.158 52.037 -0.583 0.000 0.785 81 A CB 1.446 19.758 19.000 -1.148 0.000 1.221 81 A HN 0.764 nan 8.150 nan 0.000 0.463 82 L N 2.617 123.521 121.223 -0.533 0.000 2.276 82 L HA 0.378 4.718 4.340 0.000 0.000 0.286 82 L C -0.932 175.693 176.870 -0.410 0.000 1.024 82 L CA -0.559 53.984 54.840 -0.494 0.000 0.826 82 L CB 0.862 42.547 42.059 -0.623 0.000 1.211 82 L HN 0.703 nan 8.230 nan 0.000 0.422 83 D N 3.713 123.980 120.400 -0.222 0.000 2.313 83 D HA 0.118 4.758 4.640 0.000 0.000 0.239 83 D C -0.206 176.100 176.300 0.011 0.000 1.142 83 D CA -0.032 53.959 54.000 -0.015 0.000 0.847 83 D CB 1.417 42.297 40.800 0.133 0.000 1.082 83 D HN 0.426 nan 8.370 nan 0.000 0.480 84 T N 2.937 117.490 114.554 -0.002 0.000 2.926 84 T HA -0.011 4.339 4.350 0.000 0.000 0.307 84 T C 1.426 176.179 174.700 0.088 0.000 1.059 84 T CA -0.028 62.087 62.100 0.024 0.000 1.122 84 T CB 1.192 70.067 68.868 0.011 0.000 0.972 84 T HN 0.415 nan 8.240 nan 0.000 0.545 85 K N 1.865 122.338 120.400 0.121 0.000 2.116 85 K HA 0.159 4.479 4.320 0.000 0.000 0.203 85 K C 1.012 177.723 176.600 0.185 0.000 1.052 85 K CA 0.952 57.315 56.287 0.127 0.000 0.952 85 K CB -0.471 32.091 32.500 0.104 0.000 0.729 85 K HN 0.930 nan 8.250 nan 0.000 0.446 86 G N 0.842 109.743 108.800 0.169 0.000 2.860 86 G HA2 -0.203 3.757 3.960 0.000 0.000 0.553 86 G HA3 -0.203 3.757 3.960 0.000 0.000 0.553 86 G C -2.607 172.380 174.900 0.145 0.000 1.439 86 G CA -0.595 44.640 45.100 0.225 0.000 0.879 86 G HN 0.183 nan 8.290 nan 0.000 0.545 87 P HA 0.364 nan 4.420 nan 0.000 0.269 87 P C -0.184 177.034 177.300 -0.136 0.000 1.209 87 P CA 0.315 63.393 63.100 -0.037 0.000 0.776 87 P CB 0.977 32.637 31.700 -0.068 0.000 0.876 88 E N 2.016 122.152 120.200 -0.107 0.000 2.331 88 E HA 0.412 4.761 4.350 0.000 0.000 0.275 88 E C -1.444 175.093 176.600 -0.105 0.000 0.895 88 E CA -0.597 55.727 56.400 -0.126 0.000 0.753 88 E CB 1.195 30.867 29.700 -0.046 0.000 1.216 88 E HN 0.155 nan 8.360 nan 0.000 0.434 89 I N 4.255 124.750 120.570 -0.124 0.000 2.354 89 I HA 0.412 4.582 4.170 0.000 0.000 0.292 89 I C -0.220 175.875 176.117 -0.037 0.000 0.989 89 I CA -0.452 60.792 61.300 -0.093 0.000 1.188 89 I CB 1.060 38.968 38.000 -0.154 0.000 1.342 89 I HN 0.598 nan 8.210 nan 0.000 0.457 90 R N 2.532 123.022 120.500 -0.017 0.000 2.651 90 R HA 0.590 4.930 4.340 0.000 0.000 0.278 90 R C -0.297 176.003 176.300 -0.001 0.000 1.010 90 R CA -0.767 55.340 56.100 0.011 0.000 0.896 90 R CB 1.214 31.532 30.300 0.030 0.000 1.211 90 R HN 0.589 nan 8.270 nan 0.000 0.456 91 T N -0.130 114.448 114.554 0.039 0.000 2.788 91 T HA 0.204 4.554 4.350 0.000 0.000 0.333 91 T C 0.937 175.647 174.700 0.016 0.000 1.090 91 T CA 0.121 62.250 62.100 0.048 0.000 1.094 91 T CB 0.576 69.519 68.868 0.123 0.000 0.999 91 T HN 0.734 nan 8.240 nan 0.000 0.549 92 G N 0.377 109.203 108.800 0.043 0.000 2.494 92 G HA2 0.457 4.417 3.960 0.000 0.000 0.270 92 G HA3 0.457 4.417 3.960 0.000 0.000 0.270 92 G C -0.340 174.422 174.900 -0.230 0.000 1.423 92 G CA -0.886 44.265 45.100 0.084 0.000 1.055 92 G HN 0.873 nan 8.290 nan 0.000 0.536 93 Q N -1.407 118.275 119.800 -0.198 0.000 2.199 93 Q HA 0.546 4.886 4.340 0.000 0.000 0.232 93 Q C -1.345 174.397 176.000 -0.430 0.000 0.969 93 Q CA -0.168 55.493 55.803 -0.238 0.000 0.925 93 Q CB 1.554 30.259 28.738 -0.055 0.000 1.198 93 Q HN 0.371 nan 8.270 nan 0.000 0.494 94 F N -0.757 119.225 119.950 0.053 0.000 2.579 94 F HA 0.364 4.891 4.527 0.000 0.000 0.324 94 F C -0.419 175.403 175.800 0.037 0.000 1.058 94 F CA -1.188 56.840 58.000 0.047 0.000 0.944 94 F CB 1.265 40.263 39.000 -0.004 0.000 1.245 94 F HN 0.138 nan 8.300 nan 0.000 0.477 95 V N 2.050 122.120 119.914 0.260 0.000 2.415 95 V HA 0.410 4.530 4.120 0.000 0.000 0.267 95 V C 0.706 176.871 176.094 0.117 0.000 1.042 95 V CA 0.623 63.010 62.300 0.145 0.000 1.000 95 V CB 0.080 31.977 31.823 0.123 0.000 1.015 95 V HN 1.059 nan 8.190 nan 0.000 0.478 96 G N 4.072 112.923 108.800 0.085 0.000 2.131 96 G HA2 -0.009 3.951 3.960 0.000 0.000 0.223 96 G HA3 -0.009 3.951 3.960 0.000 0.000 0.223 96 G C 0.950 175.884 174.900 0.058 0.000 0.990 96 G CA -0.048 45.084 45.100 0.054 0.000 0.671 96 G HN 2.100 nan 8.290 nan 0.000 0.521 97 G N -0.970 107.893 108.800 0.104 0.000 2.296 97 G HA2 -0.012 3.948 3.960 0.000 0.000 0.282 97 G HA3 -0.012 3.948 3.960 0.000 0.000 0.282 97 G C 0.036 174.987 174.900 0.085 0.000 1.014 97 G CA 1.473 46.644 45.100 0.119 0.000 0.812 97 G HN 1.634 nan 8.290 nan 0.000 0.508 98 D N -1.596 118.823 120.400 0.032 0.000 2.622 98 D HA 0.737 5.377 4.640 0.000 0.000 0.255 98 D C -0.556 175.507 176.300 -0.395 0.000 1.246 98 D CA 0.484 54.381 54.000 -0.171 0.000 0.795 98 D CB 1.276 42.004 40.800 -0.121 0.000 1.369 98 D HN 1.015 nan 8.370 nan 0.000 0.425 99 A N 1.518 123.973 122.820 -0.608 0.000 2.604 99 A HA 0.451 4.771 4.320 0.000 0.000 0.285 99 A C -1.383 175.931 177.584 -0.450 0.000 1.095 99 A CA -0.593 51.057 52.037 -0.645 0.000 0.842 99 A CB 0.721 18.936 19.000 -1.308 0.000 1.385 99 A HN 0.345 nan 8.150 nan 0.000 0.404 100 V N 4.589 124.344 119.914 -0.264 0.000 2.381 100 V HA 0.161 4.281 4.120 0.000 0.000 0.257 100 V C 0.335 176.345 176.094 -0.139 0.000 1.057 100 V CA 0.091 62.276 62.300 -0.192 0.000 1.013 100 V CB 0.009 31.758 31.823 -0.124 0.000 1.069 100 V HN 0.798 nan 8.190 nan 0.000 0.484 101 M N 4.506 124.021 119.600 -0.142 0.000 2.235 101 M HA 0.493 4.973 4.480 0.000 0.000 0.351 101 M C 0.093 176.377 176.300 -0.027 0.000 1.178 101 M CA 0.210 55.473 55.300 -0.062 0.000 1.143 101 M CB 0.667 33.247 32.600 -0.034 0.000 1.530 101 M HN 0.604 nan 8.290 nan 0.000 0.461 102 E N 0.659 120.855 120.200 -0.007 0.000 2.343 102 E HA 0.405 4.755 4.350 0.000 0.000 0.270 102 E C -0.886 175.720 176.600 0.009 0.000 0.895 102 E CA -0.982 55.418 56.400 -0.000 0.000 0.767 102 E CB 2.705 32.400 29.700 -0.008 0.000 1.248 102 E HN 0.458 nan 8.360 nan 0.000 0.440 103 R N 0.716 121.222 120.500 0.011 0.000 2.480 103 R HA 0.114 4.454 4.340 0.000 0.000 0.303 103 R C 0.732 177.036 176.300 0.008 0.000 0.985 103 R CA 1.726 57.834 56.100 0.013 0.000 1.051 103 R CB -0.274 30.032 30.300 0.011 0.000 0.935 103 R HN 0.847 nan 8.270 nan 0.000 0.410 104 G N 2.501 111.306 108.800 0.008 0.000 2.345 104 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 104 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 104 G C 0.108 175.002 174.900 -0.010 0.000 1.058 104 G CA -0.129 44.971 45.100 0.001 0.000 0.632 104 G HN 0.946 nan 8.290 nan 0.000 0.508 105 A N 1.165 123.980 122.820 -0.009 0.000 2.580 105 A HA 0.468 4.788 4.320 0.000 0.000 0.244 105 A C 0.777 178.330 177.584 -0.051 0.000 1.045 105 A CA 1.716 53.741 52.037 -0.021 0.000 0.761 105 A CB -0.055 18.941 19.000 -0.007 0.000 0.962 105 A HN 1.070 nan 8.150 nan 0.000 0.512 106 T N 3.443 117.941 114.554 -0.095 0.000 2.875 106 T HA 0.409 4.759 4.350 0.000 0.000 0.307 106 T C 0.359 174.848 174.700 -0.353 0.000 1.013 106 T CA -0.079 61.901 62.100 -0.199 0.000 0.970 106 T CB -0.758 67.992 68.868 -0.195 0.000 0.986 106 T HN 0.934 nan 8.240 nan 0.000 0.536 107 C N 2.580 121.693 119.300 -0.312 0.000 2.345 107 C HA 0.871 5.331 4.460 0.000 0.000 0.370 107 C C -0.984 173.718 174.990 -0.480 0.000 1.209 107 C CA -1.361 57.480 59.018 -0.295 0.000 2.133 107 C CB 0.002 27.760 27.740 0.031 0.000 2.293 107 C HN 0.746 nan 8.230 nan 0.000 0.544 108 Y N 0.764 120.992 120.300 -0.120 0.000 2.346 108 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 108 Y C 0.177 175.822 175.900 -0.425 0.000 0.985 108 Y CA -0.982 56.986 58.100 -0.221 0.000 1.112 108 Y CB 1.384 39.734 38.460 -0.183 0.000 1.170 108 Y HN 0.778 nan 8.280 nan 0.000 0.447 109 V N -0.027 119.683 119.914 -0.339 0.000 2.481 109 V HA 0.747 4.867 4.120 0.000 0.000 0.286 109 V C -0.135 175.779 176.094 -0.299 0.000 1.042 109 V CA -0.349 61.626 62.300 -0.540 0.000 0.928 109 V CB 1.449 32.977 31.823 -0.491 0.000 0.986 109 V HN 0.811 nan 8.190 nan 0.000 0.462 110 T N 2.460 116.859 114.554 -0.258 0.000 2.824 110 T HA 0.376 4.726 4.350 0.000 0.000 0.282 110 T C 0.905 175.647 174.700 0.069 0.000 0.993 110 T CA 0.086 62.100 62.100 -0.143 0.000 0.967 110 T CB 1.578 70.258 68.868 -0.313 0.000 0.960 110 T HN 0.913 nan 8.240 nan 0.000 0.441 111 T N 2.893 117.480 114.554 0.056 0.000 3.113 111 T HA 0.006 4.356 4.350 0.000 0.000 0.263 111 T C 0.578 175.455 174.700 0.295 0.000 1.143 111 T CA 0.232 62.417 62.100 0.142 0.000 1.090 111 T CB -0.253 68.632 68.868 0.028 0.000 0.922 111 T HN 0.573 nan 8.240 nan 0.000 0.521 112 D N 1.909 122.440 120.400 0.218 0.000 2.382 112 D HA 0.072 4.712 4.640 0.000 0.000 0.259 112 D C -1.712 174.637 176.300 0.082 0.000 1.224 112 D CA -2.250 51.861 54.000 0.185 0.000 0.894 112 D CB 1.407 42.354 40.800 0.246 0.000 1.127 112 D HN 0.034 nan 8.370 nan 0.000 0.487 113 P HA -0.102 nan 4.420 nan 0.000 0.221 113 P C 0.823 177.917 177.300 -0.343 0.000 1.145 113 P CA 1.084 63.952 63.100 -0.386 0.000 0.795 113 P CB 0.203 31.804 31.700 -0.165 0.000 0.775 114 A N -1.471 121.249 122.820 -0.167 0.000 2.015 114 A HA -0.116 4.204 4.320 0.000 0.000 0.219 114 A C 1.367 178.733 177.584 -0.363 0.000 1.163 114 A CA 1.132 53.017 52.037 -0.252 0.000 0.646 114 A CB -1.517 17.315 19.000 -0.279 0.000 0.806 114 A HN 0.151 nan 8.150 nan 0.000 0.448 115 F N -0.489 119.350 119.950 -0.184 0.000 2.664 115 F HA 0.341 4.868 4.527 0.000 0.000 0.301 115 F C 2.018 177.740 175.800 -0.130 0.000 1.126 115 F CA 0.154 58.096 58.000 -0.096 0.000 1.373 115 F CB -0.104 38.902 39.000 0.010 0.000 1.042 115 F HN 0.219 nan 8.300 nan 0.000 0.535 116 A N 0.172 122.868 122.820 -0.207 0.000 2.248 116 A HA -0.091 4.229 4.320 0.000 0.000 0.210 116 A C 1.044 178.596 177.584 -0.054 0.000 1.174 116 A CA 1.812 53.736 52.037 -0.189 0.000 0.750 116 A CB -0.706 18.085 19.000 -0.348 0.000 0.780 116 A HN 0.538 nan 8.150 nan 0.000 0.478 117 D N -3.249 117.120 120.400 -0.053 0.000 2.292 117 D HA 0.045 4.685 4.640 0.000 0.000 0.322 117 D C 0.834 177.133 176.300 -0.001 0.000 1.087 117 D CA -0.169 53.810 54.000 -0.035 0.000 0.857 117 D CB -0.242 40.531 40.800 -0.045 0.000 1.445 117 D HN 0.215 nan 8.370 nan 0.000 0.528 118 K N 1.413 121.815 120.400 0.004 0.000 2.551 118 K HA 0.305 4.625 4.320 0.000 0.000 0.204 118 K C 0.736 177.479 176.600 0.237 0.000 1.033 118 K CA -0.157 56.161 56.287 0.052 0.000 1.187 118 K CB 0.651 33.068 32.500 -0.137 0.000 0.900 118 K HN 0.167 nan 8.250 nan 0.000 0.499 119 G N 1.489 110.412 108.800 0.205 0.000 2.406 119 G HA2 0.182 4.142 3.960 0.000 0.000 0.251 119 G HA3 0.182 4.142 3.960 0.000 0.000 0.251 119 G C 0.080 175.290 174.900 0.518 0.000 1.271 119 G CA -0.053 45.238 45.100 0.318 0.000 0.859 119 G HN 0.205 nan 8.290 nan 0.000 0.540 120 T N -1.365 113.532 114.554 0.570 0.000 2.841 120 T HA 0.427 4.777 4.350 0.000 0.000 0.296 120 T C 1.135 176.070 174.700 0.392 0.000 1.166 120 T CA -0.630 61.713 62.100 0.405 0.000 1.007 120 T CB 1.860 70.894 68.868 0.276 0.000 1.253 120 T HN 0.546 nan 8.240 nan 0.000 0.511 121 K N 0.034 120.539 120.400 0.175 0.000 2.360 121 K HA -0.074 4.246 4.320 0.000 0.000 0.201 121 K C 0.813 177.559 176.600 0.242 0.000 1.046 121 K CA 1.420 57.782 56.287 0.125 0.000 0.945 121 K CB -0.143 32.361 32.500 0.006 0.000 0.750 121 K HN 0.490 nan 8.250 nan 0.000 0.464 122 D N 0.618 121.170 120.400 0.254 0.000 2.301 122 D HA 0.033 4.673 4.640 0.000 0.000 0.206 122 D C -0.080 176.408 176.300 0.314 0.000 0.979 122 D CA 0.671 54.816 54.000 0.243 0.000 0.874 122 D CB 0.509 41.441 40.800 0.220 0.000 0.968 122 D HN 0.174 nan 8.370 nan 0.000 0.510 123 K N 0.418 121.018 120.400 0.335 0.000 2.589 123 K HA 0.278 4.598 4.320 0.000 0.000 0.253 123 K C -1.690 175.083 176.600 0.289 0.000 0.974 123 K CA -0.503 55.890 56.287 0.177 0.000 0.835 123 K CB 1.146 33.645 32.500 -0.002 0.000 1.272 123 K HN -0.147 nan 8.250 nan 0.000 0.444 124 F N 0.962 120.985 119.950 0.121 0.000 2.664 124 F HA 0.541 5.068 4.527 -0.000 0.000 0.317 124 F C -1.433 174.441 175.800 0.124 0.000 1.108 124 F CA -1.313 56.777 58.000 0.151 0.000 0.957 124 F CB 0.438 39.582 39.000 0.239 0.000 1.365 124 F HN 0.369 nan 8.300 nan 0.000 0.475 125 Y N 1.613 122.024 120.300 0.184 0.000 2.354 125 Y HA 0.770 5.320 4.550 0.000 0.000 0.322 125 Y C -0.920 175.062 175.900 0.138 0.000 1.253 125 Y CA -1.875 56.280 58.100 0.092 0.000 1.272 125 Y CB 1.126 39.647 38.460 0.102 0.000 1.255 125 Y HN 0.593 nan 8.280 nan 0.000 0.500 126 I N 4.418 124.581 120.570 -0.678 0.000 2.563 126 I HA 0.112 4.282 4.170 0.000 0.000 0.285 126 I C -0.514 175.069 176.117 -0.890 0.000 1.123 126 I CA -0.687 60.295 61.300 -0.530 0.000 1.059 126 I CB 1.865 39.764 38.000 -0.168 0.000 1.229 126 I HN 0.717 nan 8.210 nan 0.000 0.442 127 D N 4.387 124.344 120.400 -0.738 0.000 2.411 127 D HA -0.244 4.396 4.640 0.000 0.000 0.226 127 D C 0.314 176.578 176.300 -0.060 0.000 0.988 127 D CA 0.726 54.493 54.000 -0.387 0.000 0.938 127 D CB -0.112 40.647 40.800 -0.068 0.000 0.883 127 D HN 0.329 nan 8.370 nan 0.000 0.525 128 Y N 1.831 122.018 120.300 -0.189 0.000 2.595 128 Y HA 0.226 4.776 4.550 -0.000 0.000 0.347 128 Y C 0.976 176.835 175.900 -0.068 0.000 1.025 128 Y CA -0.968 57.075 58.100 -0.096 0.000 1.295 128 Y CB 0.192 38.599 38.460 -0.088 0.000 1.147 128 Y HN -0.128 nan 8.280 nan 0.000 0.515 129 Q N 2.516 122.173 119.800 -0.238 0.000 2.368 129 Q HA -0.148 4.192 4.340 0.000 0.000 0.210 129 Q C 0.574 176.354 176.000 -0.366 0.000 0.982 129 Q CA 1.067 56.736 55.803 -0.224 0.000 0.884 129 Q CB 0.122 28.806 28.738 -0.090 0.000 0.933 129 Q HN 0.655 nan 8.270 nan 0.000 0.460 130 N N 0.279 118.513 118.700 -0.776 0.000 2.295 130 N HA 0.015 4.755 4.740 0.000 0.000 0.221 130 N C 0.993 176.203 175.510 -0.500 0.000 1.129 130 N CA 0.019 52.712 53.050 -0.596 0.000 0.836 130 N CB 0.530 38.673 38.487 -0.573 0.000 1.040 130 N HN 0.185 nan 8.380 nan 0.000 0.494 131 L N 0.880 121.858 121.223 -0.409 0.000 1.943 131 L HA -0.135 4.205 4.340 0.000 0.000 0.215 131 L C 2.309 179.137 176.870 -0.070 0.000 1.074 131 L CA 1.920 56.689 54.840 -0.119 0.000 0.759 131 L CB -1.194 40.823 42.059 -0.070 0.000 0.888 131 L HN 0.015 nan 8.230 nan 0.000 0.433 132 S N -0.744 114.910 115.700 -0.077 0.000 2.383 132 S HA -0.253 4.217 4.470 0.000 0.000 0.229 132 S C 1.933 176.576 174.600 0.071 0.000 1.030 132 S CA 1.740 59.914 58.200 -0.043 0.000 1.002 132 S CB -0.386 62.814 63.200 -0.001 0.000 0.829 132 S HN 0.718 nan 8.310 nan 0.000 0.467 133 K N 0.167 120.588 120.400 0.036 0.000 2.031 133 K HA 0.041 4.361 4.320 0.000 0.000 0.205 133 K C 1.917 178.556 176.600 0.065 0.000 1.049 133 K CA 1.480 57.804 56.287 0.061 0.000 0.939 133 K CB -0.598 31.903 32.500 0.001 0.000 0.717 133 K HN 0.274 nan 8.250 nan 0.000 0.438 134 V N 2.146 122.082 119.914 0.037 0.000 2.379 134 V HA -0.070 4.050 4.120 0.000 0.000 0.245 134 V C 1.286 177.419 176.094 0.064 0.000 1.044 134 V CA 0.697 63.038 62.300 0.069 0.000 1.036 134 V CB -0.086 31.815 31.823 0.131 0.000 0.664 134 V HN 0.111 nan 8.190 nan 0.000 0.453 135 V N 2.109 122.047 119.914 0.040 0.000 2.508 135 V HA 0.257 4.377 4.120 0.000 0.000 0.281 135 V C 0.390 176.474 176.094 -0.016 0.000 1.041 135 V CA -0.124 62.175 62.300 -0.002 0.000 1.016 135 V CB 0.588 32.388 31.823 -0.038 0.000 0.984 135 V HN 0.478 nan 8.190 nan 0.000 0.478 136 R N 6.080 126.578 120.500 -0.002 0.000 2.893 136 R HA 0.576 4.916 4.340 0.000 0.000 0.245 136 R C -2.652 173.631 176.300 -0.029 0.000 1.192 136 R CA -2.047 54.074 56.100 0.036 0.000 1.077 136 R CB 0.572 30.898 30.300 0.043 0.000 1.253 136 R HN 0.424 nan 8.270 nan 0.000 0.505 137 P HA 0.076 nan 4.420 nan 0.000 0.282 137 P C 0.127 177.383 177.300 -0.073 0.000 1.262 137 P CA 0.379 63.455 63.100 -0.041 0.000 0.773 137 P CB 1.263 32.966 31.700 0.004 0.000 0.879 138 G N 3.031 111.748 108.800 -0.140 0.000 2.259 138 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 138 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 138 G C 0.328 175.042 174.900 -0.310 0.000 1.001 138 G CA -0.477 44.512 45.100 -0.186 0.000 0.627 138 G HN 0.571 nan 8.290 nan 0.000 0.501 139 N N -0.288 118.273 118.700 -0.231 0.000 2.326 139 N HA 0.463 5.203 4.740 0.000 0.000 0.239 139 N C -0.744 174.554 175.510 -0.354 0.000 1.301 139 N CA 0.441 53.374 53.050 -0.196 0.000 0.909 139 N CB 0.335 38.768 38.487 -0.090 0.000 1.156 139 N HN 0.252 nan 8.380 nan 0.000 0.462 140 Y N 0.091 120.361 120.300 -0.049 0.000 2.509 140 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 140 Y C 0.027 175.874 175.900 -0.089 0.000 1.038 140 Y CA -0.657 57.431 58.100 -0.019 0.000 1.089 140 Y CB 1.495 39.989 38.460 0.056 0.000 1.241 140 Y HN 0.217 nan 8.280 nan 0.000 0.468 141 I N 3.491 124.185 120.570 0.206 0.000 2.439 141 I HA 0.231 4.401 4.170 0.000 0.000 0.283 141 I C -1.401 174.932 176.117 0.360 0.000 1.023 141 I CA -0.907 60.482 61.300 0.148 0.000 1.100 141 I CB 0.875 38.947 38.000 0.120 0.000 1.238 141 I HN 0.414 nan 8.210 nan 0.000 0.445 142 Y N 6.612 126.971 120.300 0.099 0.000 2.313 142 Y HA 0.572 5.122 4.550 0.000 0.000 0.332 142 Y C 0.253 176.202 175.900 0.080 0.000 1.071 142 Y CA -1.288 56.857 58.100 0.076 0.000 1.169 142 Y CB 0.988 39.474 38.460 0.044 0.000 1.192 142 Y HN 0.321 nan 8.280 nan 0.000 0.487 143 I N 2.216 122.930 120.570 0.241 0.000 2.608 143 I HA 0.221 4.391 4.170 0.000 0.000 0.295 143 I C -0.659 175.546 176.117 0.148 0.000 1.049 143 I CA -1.144 60.269 61.300 0.188 0.000 1.063 143 I CB 2.008 40.131 38.000 0.205 0.000 1.248 143 I HN 0.520 nan 8.210 nan 0.000 0.424 144 D N 4.458 124.940 120.400 0.138 0.000 3.437 144 D HA -0.227 4.413 4.640 0.000 0.000 0.243 144 D C 0.227 176.576 176.300 0.082 0.000 1.104 144 D CA 1.157 55.235 54.000 0.130 0.000 1.009 144 D CB -0.706 40.219 40.800 0.210 0.000 0.937 144 D HN 0.818 nan 8.370 nan 0.000 0.417 145 D N 0.890 121.341 120.400 0.085 0.000 3.059 145 D HA -0.185 4.455 4.640 0.000 0.000 0.220 145 D C 1.154 177.473 176.300 0.031 0.000 1.169 145 D CA 3.113 57.153 54.000 0.066 0.000 0.902 145 D CB -1.177 39.654 40.800 0.052 0.000 1.116 145 D HN 1.512 nan 8.370 nan 0.000 0.417 146 G N -1.405 107.418 108.800 0.039 0.000 2.159 146 G HA2 -0.361 3.599 3.960 0.000 0.000 0.256 146 G HA3 -0.361 3.599 3.960 0.000 0.000 0.256 146 G C 1.182 175.946 174.900 -0.228 0.000 0.977 146 G CA 0.425 45.494 45.100 -0.052 0.000 0.652 146 G HN 0.558 nan 8.290 nan 0.000 0.531 147 I N -0.640 119.812 120.570 -0.198 0.000 2.233 147 I HA 0.081 4.251 4.170 0.000 0.000 0.243 147 I C 1.480 177.394 176.117 -0.338 0.000 1.093 147 I CA 0.621 61.715 61.300 -0.344 0.000 1.380 147 I CB -0.121 37.539 38.000 -0.566 0.000 1.067 147 I HN 0.257 nan 8.210 nan 0.000 0.413 148 L N 2.403 123.517 121.223 -0.183 0.000 2.281 148 L HA 0.413 4.753 4.340 0.000 0.000 0.285 148 L C -0.430 176.458 176.870 0.031 0.000 1.074 148 L CA 0.236 55.077 54.840 0.002 0.000 0.817 148 L CB 0.302 42.487 42.059 0.211 0.000 1.168 148 L HN -0.030 nan 8.230 nan 0.000 0.434 149 I N 6.180 126.765 120.570 0.025 0.000 2.493 149 I HA 0.428 4.598 4.170 0.000 0.000 0.298 149 I C -0.793 175.461 176.117 0.228 0.000 0.998 149 I CA -0.700 60.680 61.300 0.133 0.000 1.137 149 I CB 1.613 39.610 38.000 -0.006 0.000 1.310 149 I HN 0.491 nan 8.210 nan 0.000 0.445 150 L N 5.698 127.116 121.223 0.324 0.000 2.438 150 L HA 0.446 4.786 4.340 0.000 0.000 0.270 150 L C -0.680 176.298 176.870 0.180 0.000 0.972 150 L CA -0.542 54.431 54.840 0.222 0.000 0.831 150 L CB 2.074 44.239 42.059 0.177 0.000 1.273 150 L HN 0.564 nan 8.230 nan 0.000 0.405 151 Q N 2.626 122.450 119.800 0.040 0.000 2.340 151 Q HA 0.474 4.814 4.340 0.000 0.000 0.259 151 Q C -0.935 174.956 176.000 -0.181 0.000 0.964 151 Q CA -0.641 55.017 55.803 -0.242 0.000 0.900 151 Q CB 1.963 30.451 28.738 -0.417 0.000 1.228 151 Q HN 0.509 nan 8.270 nan 0.000 0.449 152 V N 4.089 123.888 119.914 -0.191 0.000 2.924 152 V HA -0.017 4.103 4.120 0.000 0.000 0.305 152 V C 0.644 176.654 176.094 -0.140 0.000 1.073 152 V CA 0.466 62.677 62.300 -0.148 0.000 1.098 152 V CB 1.310 33.045 31.823 -0.146 0.000 1.000 152 V HN 0.978 nan 8.190 nan 0.000 0.484 153 Q N 0.988 120.727 119.800 -0.101 0.000 2.181 153 Q HA 0.214 4.554 4.340 0.000 0.000 0.244 153 Q C 0.251 176.239 176.000 -0.019 0.000 0.745 153 Q CA 0.455 56.220 55.803 -0.064 0.000 0.934 153 Q CB 1.439 30.143 28.738 -0.057 0.000 1.220 153 Q HN 0.933 nan 8.270 nan 0.000 0.478 154 S N -0.811 114.876 115.700 -0.022 0.000 2.643 154 S HA 0.436 4.906 4.470 0.000 0.000 0.270 154 S C -1.392 173.217 174.600 0.014 0.000 1.166 154 S CA -0.930 57.303 58.200 0.055 0.000 0.815 154 S CB 1.337 64.576 63.200 0.064 0.000 1.139 154 S HN 0.160 nan 8.310 nan 0.000 0.472 155 H N 0.623 119.691 119.070 -0.004 0.000 2.481 155 H HA 0.402 4.958 4.556 0.000 0.000 0.333 155 H C 0.224 175.552 175.328 -0.000 0.000 1.066 155 H CA -0.689 55.355 56.048 -0.006 0.000 1.209 155 H CB 1.614 31.366 29.762 -0.016 0.000 1.445 155 H HN 0.649 nan 8.280 nan 0.000 0.488 156 E N 1.844 122.098 120.200 0.089 0.000 2.033 156 E HA -0.072 4.278 4.350 0.000 0.000 0.189 156 E C 0.733 177.348 176.600 0.024 0.000 0.979 156 E CA 1.108 57.529 56.400 0.034 0.000 0.802 156 E CB 0.395 30.069 29.700 -0.042 0.000 0.763 156 E HN 0.775 nan 8.360 nan 0.000 0.449 157 D N -0.943 119.472 120.400 0.026 0.000 3.603 157 D HA 0.024 4.664 4.640 0.000 0.000 0.280 157 D C 0.112 176.441 176.300 0.049 0.000 1.435 157 D CA -0.278 53.734 54.000 0.020 0.000 1.005 157 D CB -0.088 40.706 40.800 -0.010 0.000 1.321 157 D HN 0.001 nan 8.370 nan 0.000 0.639 158 E N -0.542 119.674 120.200 0.026 0.000 2.394 158 E HA 0.189 4.539 4.350 0.000 0.000 0.191 158 E C 0.662 177.276 176.600 0.023 0.000 1.044 158 E CA 0.170 56.589 56.400 0.032 0.000 0.939 158 E CB 0.452 30.158 29.700 0.010 0.000 1.089 158 E HN 0.317 nan 8.360 nan 0.000 0.456 159 Q N -0.426 119.380 119.800 0.011 0.000 1.925 159 Q HA 0.108 4.448 4.340 0.000 0.000 0.211 159 Q C -0.321 175.650 176.000 -0.048 0.000 0.698 159 Q CA 0.271 56.068 55.803 -0.011 0.000 0.840 159 Q CB 1.501 30.240 28.738 0.000 0.000 1.218 159 Q HN 0.101 nan 8.270 nan 0.000 0.432 160 T N 1.241 115.760 114.554 -0.059 0.000 2.888 160 T HA 0.664 5.014 4.350 0.000 0.000 0.284 160 T C -0.665 173.981 174.700 -0.091 0.000 1.017 160 T CA -0.358 61.683 62.100 -0.098 0.000 1.022 160 T CB 1.511 70.297 68.868 -0.138 0.000 1.013 160 T HN 0.008 nan 8.240 nan 0.000 0.465 161 L N 1.725 122.884 121.223 -0.107 0.000 2.381 161 L HA 0.514 4.854 4.340 0.000 0.000 0.268 161 L C 0.102 176.951 176.870 -0.035 0.000 0.997 161 L CA -0.848 53.912 54.840 -0.134 0.000 0.818 161 L CB 2.169 44.103 42.059 -0.207 0.000 1.310 161 L HN 0.622 nan 8.230 nan 0.000 0.416 162 E N 2.060 122.247 120.200 -0.020 0.000 2.167 162 E HA 0.428 4.778 4.350 0.000 0.000 0.284 162 E C -1.466 175.061 176.600 -0.122 0.000 1.016 162 E CA -0.485 55.888 56.400 -0.045 0.000 0.817 162 E CB 1.087 30.796 29.700 0.014 0.000 1.080 162 E HN 0.597 nan 8.360 nan 0.000 0.397 163 C N 2.709 121.906 119.300 -0.170 0.000 2.848 163 C HA 0.583 5.043 4.460 0.000 0.000 0.317 163 C C -0.223 174.701 174.990 -0.109 0.000 1.260 163 C CA -0.711 58.236 59.018 -0.117 0.000 1.656 163 C CB 1.841 29.537 27.740 -0.073 0.000 2.174 163 C HN 0.686 nan 8.230 nan 0.000 0.479 164 T N 1.321 115.840 114.554 -0.058 0.000 2.797 164 T HA 0.431 4.781 4.350 0.000 0.000 0.279 164 T C -0.358 174.353 174.700 0.018 0.000 0.991 164 T CA -0.275 61.806 62.100 -0.033 0.000 0.979 164 T CB 1.222 70.076 68.868 -0.023 0.000 0.943 164 T HN 0.443 nan 8.240 nan 0.000 0.444 165 V N 4.434 124.363 119.914 0.024 0.000 2.387 165 V HA 0.121 4.241 4.120 0.000 0.000 0.260 165 V C 1.885 178.012 176.094 0.055 0.000 1.054 165 V CA -0.022 62.312 62.300 0.056 0.000 0.967 165 V CB 0.153 32.004 31.823 0.046 0.000 1.036 165 V HN 1.179 nan 8.190 nan 0.000 0.481 166 T N 0.815 115.418 114.554 0.081 0.000 3.085 166 T HA 0.006 4.356 4.350 0.000 0.000 0.263 166 T C 0.622 175.350 174.700 0.046 0.000 1.127 166 T CA 0.463 62.610 62.100 0.078 0.000 1.103 166 T CB -0.224 68.725 68.868 0.135 0.000 0.921 166 T HN 0.740 nan 8.240 nan 0.000 0.510 167 N N -0.098 118.626 118.700 0.041 0.000 2.446 167 N HA 0.154 4.894 4.740 0.000 0.000 0.272 167 N C -1.822 173.712 175.510 0.040 0.000 1.127 167 N CA -0.636 52.427 53.050 0.023 0.000 0.896 167 N CB 1.669 40.151 38.487 -0.007 0.000 1.658 167 N HN -0.024 nan 8.380 nan 0.000 0.483 168 S N 0.959 116.680 115.700 0.034 0.000 2.531 168 S HA 0.219 4.689 4.470 0.000 0.000 0.279 168 S C -0.611 174.051 174.600 0.103 0.000 1.305 168 S CA 0.215 58.440 58.200 0.043 0.000 1.058 168 S CB -0.434 62.777 63.200 0.019 0.000 0.899 168 S HN 0.742 nan 8.310 nan 0.000 0.493 169 H N 0.765 119.808 119.070 -0.044 0.000 3.140 169 H HA 0.290 4.846 4.556 0.000 0.000 0.336 169 H C -1.220 174.059 175.328 -0.082 0.000 1.142 169 H CA -0.328 55.687 56.048 -0.055 0.000 1.308 169 H CB 0.631 30.364 29.762 -0.048 0.000 1.970 169 H HN 0.486 nan 8.280 nan 0.000 0.521 170 T N 6.214 120.375 114.554 -0.655 0.000 2.767 170 T HA 0.503 4.853 4.350 0.000 0.000 0.288 170 T C 0.223 174.482 174.700 -0.735 0.000 0.963 170 T CA -0.526 61.242 62.100 -0.553 0.000 1.019 170 T CB -0.052 68.619 68.868 -0.328 0.000 0.923 170 T HN 0.494 nan 8.240 nan 0.000 0.468 171 I N 0.488 120.741 120.570 -0.528 0.000 2.509 171 I HA 0.750 4.920 4.170 0.000 0.000 0.293 171 I C 0.368 176.297 176.117 -0.313 0.000 1.020 171 I CA -0.906 60.172 61.300 -0.370 0.000 1.088 171 I CB 2.064 39.910 38.000 -0.258 0.000 1.267 171 I HN 0.605 nan 8.210 nan 0.000 0.430 172 S N 3.137 118.778 115.700 -0.099 0.000 2.647 172 S HA 0.400 4.870 4.470 0.000 0.000 0.284 172 S C -0.030 174.720 174.600 0.249 0.000 1.134 172 S CA -0.633 57.582 58.200 0.025 0.000 1.027 172 S CB 0.630 63.841 63.200 0.019 0.000 1.180 172 S HN 0.681 nan 8.310 nan 0.000 0.521 173 D N 0.648 121.190 120.400 0.236 0.000 2.362 173 D HA 0.150 4.790 4.640 0.000 0.000 0.238 173 D C 0.032 176.406 176.300 0.124 0.000 1.212 173 D CA 0.344 54.459 54.000 0.192 0.000 0.902 173 D CB -0.127 40.737 40.800 0.107 0.000 1.180 173 D HN 0.504 nan 8.370 nan 0.000 0.445 174 R N 0.766 121.306 120.500 0.068 0.000 2.137 174 R HA -0.251 4.089 4.340 0.000 0.000 0.219 174 R C -0.147 176.202 176.300 0.081 0.000 0.736 174 R CA 0.714 56.852 56.100 0.062 0.000 0.550 174 R CB -1.049 29.282 30.300 0.052 0.000 1.568 174 R HN 0.194 nan 8.270 nan 0.000 0.549 175 R N 0.315 120.874 120.500 0.099 0.000 2.562 175 R HA 0.291 4.631 4.340 0.000 0.000 0.298 175 R C 0.583 176.940 176.300 0.094 0.000 0.961 175 R CA -0.362 55.799 56.100 0.102 0.000 0.881 175 R CB 1.810 32.180 30.300 0.118 0.000 1.159 175 R HN 0.410 nan 8.270 nan 0.000 0.450 176 G N 1.238 110.088 108.800 0.083 0.000 2.484 176 G HA2 0.256 4.216 3.960 0.000 0.000 0.235 176 G HA3 0.256 4.216 3.960 0.000 0.000 0.235 176 G C -0.258 174.689 174.900 0.079 0.000 1.282 176 G CA -0.255 44.884 45.100 0.065 0.000 0.857 176 G HN 0.389 nan 8.290 nan 0.000 0.571 177 V N 1.191 121.136 119.914 0.052 0.000 2.769 177 V HA 0.716 4.836 4.120 0.000 0.000 0.312 177 V C -0.733 175.369 176.094 0.014 0.000 1.061 177 V CA -1.367 60.975 62.300 0.069 0.000 0.931 177 V CB 2.114 33.986 31.823 0.081 0.000 1.010 177 V HN 0.734 nan 8.190 nan 0.000 0.433 178 N N 4.305 123.030 118.700 0.042 0.000 2.269 178 N HA 0.571 5.311 4.740 0.000 0.000 0.304 178 N C -1.695 173.739 175.510 -0.126 0.000 1.072 178 N CA -0.403 52.624 53.050 -0.038 0.000 0.802 178 N CB 2.262 40.774 38.487 0.041 0.000 1.348 178 N HN 0.528 nan 8.380 nan 0.000 0.484 179 L N 3.093 124.222 121.223 -0.157 0.000 2.387 179 L HA 0.406 4.746 4.340 0.000 0.000 0.259 179 L C -2.288 174.484 176.870 -0.163 0.000 1.050 179 L CA -1.750 52.997 54.840 -0.155 0.000 0.922 179 L CB 0.664 42.666 42.059 -0.096 0.000 1.280 179 L HN 0.267 nan 8.230 nan 0.000 0.449 180 P HA 0.163 nan 4.420 nan 0.000 0.262 180 P C 1.068 178.311 177.300 -0.095 0.000 1.182 180 P CA 0.678 63.652 63.100 -0.209 0.000 0.761 180 P CB 0.751 32.246 31.700 -0.343 0.000 0.795 181 G N 1.893 110.654 108.800 -0.066 0.000 2.284 181 G HA2 -0.339 3.621 3.960 0.000 0.000 0.268 181 G HA3 -0.339 3.621 3.960 0.000 0.000 0.268 181 G C 0.320 175.195 174.900 -0.041 0.000 0.980 181 G CA 0.285 45.303 45.100 -0.137 0.000 0.631 181 G HN 0.648 nan 8.290 nan 0.000 0.548 182 C N 1.413 120.724 119.300 0.019 0.000 2.527 182 C HA 0.457 4.917 4.460 0.000 0.000 0.396 182 C C 0.443 175.500 174.990 0.112 0.000 1.289 182 C CA -0.764 58.285 59.018 0.053 0.000 2.047 182 C CB 0.777 28.529 27.740 0.020 0.000 2.568 182 C HN 0.424 nan 8.230 nan 0.000 0.573 183 D N 2.274 122.749 120.400 0.125 0.000 2.498 183 D HA 0.187 4.827 4.640 0.000 0.000 0.229 183 D C -0.032 176.298 176.300 0.051 0.000 1.188 183 D CA 0.290 54.348 54.000 0.097 0.000 1.028 183 D CB 0.190 41.047 40.800 0.095 0.000 1.087 183 D HN 0.293 nan 8.370 nan 0.000 0.510 184 V N 2.926 122.822 119.914 -0.029 0.000 2.370 184 V HA 0.035 4.155 4.120 0.000 0.000 0.257 184 V C 0.450 176.479 176.094 -0.109 0.000 1.064 184 V CA -0.373 61.839 62.300 -0.147 0.000 0.975 184 V CB 0.621 32.225 31.823 -0.365 0.000 1.067 184 V HN 0.282 nan 8.190 nan 0.000 0.485 185 D N 5.490 125.897 120.400 0.013 0.000 2.741 185 D HA 0.289 4.929 4.640 0.000 0.000 0.233 185 D C 0.286 176.600 176.300 0.023 0.000 1.160 185 D CA 0.127 54.137 54.000 0.017 0.000 1.003 185 D CB 0.466 41.295 40.800 0.049 0.000 1.064 185 D HN 0.409 nan 8.370 nan 0.000 0.503 186 L N 1.689 122.878 121.223 -0.058 0.000 2.466 186 L HA 0.270 4.610 4.340 0.000 0.000 0.257 186 L C -1.432 175.432 176.870 -0.011 0.000 1.189 186 L CA -1.465 53.349 54.840 -0.045 0.000 0.813 186 L CB 0.196 42.170 42.059 -0.142 0.000 1.118 186 L HN 0.028 nan 8.230 nan 0.000 0.471 187 P HA 0.033 nan 4.420 nan 0.000 0.271 187 P C -0.182 177.132 177.300 0.023 0.000 1.233 187 P CA -0.237 62.875 63.100 0.020 0.000 0.789 187 P CB 0.857 32.574 31.700 0.028 0.000 0.951 188 A N 2.259 125.096 122.820 0.029 0.000 1.821 188 A HA -0.008 4.312 4.320 0.000 0.000 0.215 188 A C 1.026 178.638 177.584 0.046 0.000 1.216 188 A CA 2.022 54.081 52.037 0.038 0.000 0.615 188 A CB -1.411 17.607 19.000 0.030 0.000 0.862 188 A HN 0.535 nan 8.150 nan 0.000 0.450 189 V N -1.009 118.929 119.914 0.040 0.000 2.427 189 V HA 0.608 4.728 4.120 0.000 0.000 0.286 189 V C 0.211 176.331 176.094 0.043 0.000 1.034 189 V CA -0.459 61.867 62.300 0.044 0.000 0.893 189 V CB 0.702 32.547 31.823 0.036 0.000 0.982 189 V HN 0.747 nan 8.190 nan 0.000 0.452 190 S N 4.115 119.845 115.700 0.049 0.000 2.661 190 S HA 0.683 5.153 4.470 0.000 0.000 0.265 190 S C 1.451 176.080 174.600 0.048 0.000 1.225 190 S CA -0.024 58.203 58.200 0.045 0.000 0.986 190 S CB 1.315 64.543 63.200 0.046 0.000 1.008 190 S HN 1.639 nan 8.310 nan 0.000 0.565 191 A N 0.879 123.727 122.820 0.046 0.000 1.877 191 A HA -0.087 4.233 4.320 0.000 0.000 0.216 191 A C 2.185 179.803 177.584 0.058 0.000 1.186 191 A CA 1.853 53.918 52.037 0.046 0.000 0.620 191 A CB -1.153 17.870 19.000 0.040 0.000 0.822 191 A HN 0.936 nan 8.150 nan 0.000 0.443 192 K N -0.492 119.945 120.400 0.061 0.000 2.044 192 K HA -0.256 4.064 4.320 0.000 0.000 0.210 192 K C 1.468 178.135 176.600 0.111 0.000 1.049 192 K CA 1.999 58.334 56.287 0.080 0.000 0.927 192 K CB -0.304 32.243 32.500 0.078 0.000 0.713 192 K HN 0.407 nan 8.250 nan 0.000 0.443 193 D N 0.084 120.539 120.400 0.093 0.000 2.104 193 D HA -0.159 4.481 4.640 0.000 0.000 0.194 193 D C 2.007 178.352 176.300 0.074 0.000 0.994 193 D CA 1.109 55.159 54.000 0.083 0.000 0.830 193 D CB -0.185 40.653 40.800 0.063 0.000 0.959 193 D HN 0.200 nan 8.370 nan 0.000 0.452 194 R N 0.131 120.671 120.500 0.068 0.000 2.127 194 R HA -0.090 4.250 4.340 0.000 0.000 0.238 194 R C 2.108 178.460 176.300 0.087 0.000 1.134 194 R CA 0.627 56.764 56.100 0.062 0.000 0.975 194 R CB -0.027 30.304 30.300 0.053 0.000 0.865 194 R HN 0.074 nan 8.270 nan 0.000 0.447 195 V N 0.382 120.367 119.914 0.118 0.000 2.407 195 V HA -0.161 3.959 4.120 0.000 0.000 0.245 195 V C 1.406 177.664 176.094 0.273 0.000 1.041 195 V CA 1.698 64.101 62.300 0.173 0.000 1.040 195 V CB -0.285 31.626 31.823 0.146 0.000 0.671 195 V HN 0.263 nan 8.190 nan 0.000 0.455 196 D N 0.428 120.993 120.400 0.275 0.000 2.144 196 D HA -0.097 4.543 4.640 0.000 0.000 0.200 196 D C 2.116 178.464 176.300 0.080 0.000 0.978 196 D CA 1.143 55.312 54.000 0.282 0.000 0.833 196 D CB -0.215 40.751 40.800 0.278 0.000 0.961 196 D HN 0.315 nan 8.370 nan 0.000 0.470 197 L N 0.268 121.508 121.223 0.028 0.000 2.141 197 L HA -0.168 4.172 4.340 0.000 0.000 0.209 197 L C 2.398 179.268 176.870 -0.001 0.000 1.094 197 L CA 0.736 55.556 54.840 -0.035 0.000 0.763 197 L CB -0.243 41.802 42.059 -0.024 0.000 0.908 197 L HN -0.001 nan 8.230 nan 0.000 0.437 198 Q N 0.144 119.987 119.800 0.071 0.000 2.119 198 Q HA -0.219 4.121 4.340 0.000 0.000 0.201 198 Q C 1.980 178.038 176.000 0.097 0.000 0.972 198 Q CA 1.694 57.545 55.803 0.080 0.000 0.847 198 Q CB -0.310 28.497 28.738 0.116 0.000 0.903 198 Q HN 0.433 nan 8.270 nan 0.000 0.433 199 F N -0.296 119.639 119.950 -0.025 0.000 2.163 199 F HA 0.130 4.657 4.527 0.000 0.000 0.297 199 F C 1.850 177.584 175.800 -0.110 0.000 1.094 199 F CA 1.766 59.723 58.000 -0.071 0.000 1.290 199 F CB -0.719 38.145 39.000 -0.225 0.000 1.017 199 F HN 0.136 nan 8.300 nan 0.000 0.483 200 G N 0.220 108.902 108.800 -0.197 0.000 2.440 200 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 200 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 200 G C 1.716 176.451 174.900 -0.274 0.000 1.154 200 G CA 1.322 46.227 45.100 -0.325 0.000 0.767 200 G HN 0.348 nan 8.290 nan 0.000 0.552 201 V N 0.687 120.496 119.914 -0.174 0.000 2.358 201 V HA -0.150 3.970 4.120 0.000 0.000 0.246 201 V C 2.628 178.636 176.094 -0.144 0.000 1.047 201 V CA 2.171 64.392 62.300 -0.131 0.000 1.035 201 V CB -0.519 31.260 31.823 -0.073 0.000 0.658 201 V HN 0.464 nan 8.190 nan 0.000 0.452 202 E N -0.287 119.818 120.200 -0.159 0.000 2.150 202 E HA -0.195 4.155 4.350 0.000 0.000 0.193 202 E C 2.146 178.618 176.600 -0.214 0.000 0.985 202 E CA 0.888 57.201 56.400 -0.145 0.000 0.814 202 E CB -0.083 29.562 29.700 -0.090 0.000 0.752 202 E HN 0.506 nan 8.360 nan 0.000 0.466 203 Q N -0.635 118.946 119.800 -0.365 0.000 2.403 203 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 203 Q C 0.858 176.713 176.000 -0.242 0.000 0.932 203 Q CA 0.719 56.304 55.803 -0.363 0.000 0.945 203 Q CB 0.949 29.319 28.738 -0.613 0.000 1.045 203 Q HN 0.374 nan 8.270 nan 0.000 0.511 204 G N 1.523 110.199 108.800 -0.206 0.000 2.272 204 G HA2 -0.258 3.702 3.960 0.000 0.000 0.280 204 G HA3 -0.258 3.702 3.960 0.000 0.000 0.280 204 G C 0.373 175.179 174.900 -0.156 0.000 1.067 204 G CA 0.339 45.346 45.100 -0.155 0.000 0.902 204 G HN 0.335 nan 8.290 nan 0.000 0.500 205 V N -3.012 116.790 119.914 -0.185 0.000 3.096 205 V HA 0.455 4.575 4.120 0.000 0.000 0.306 205 V C 1.175 177.181 176.094 -0.146 0.000 1.088 205 V CA 0.577 62.771 62.300 -0.178 0.000 1.129 205 V CB 1.113 32.801 31.823 -0.224 0.000 1.014 205 V HN 0.169 nan 8.190 nan 0.000 0.486 206 D N 2.224 122.543 120.400 -0.135 0.000 2.240 206 D HA 0.150 4.790 4.640 0.000 0.000 0.206 206 D C 0.695 176.942 176.300 -0.089 0.000 0.963 206 D CA 1.463 55.403 54.000 -0.100 0.000 0.863 206 D CB 0.392 41.143 40.800 -0.082 0.000 0.973 206 D HN 0.809 nan 8.370 nan 0.000 0.501 207 M N -0.662 118.860 119.600 -0.129 0.000 2.644 207 M HA 0.428 4.908 4.480 0.000 0.000 0.273 207 M C -1.901 174.290 176.300 -0.182 0.000 1.253 207 M CA -0.893 54.349 55.300 -0.096 0.000 0.852 207 M CB 2.774 35.376 32.600 0.003 0.000 1.708 207 M HN -0.402 nan 8.290 nan 0.000 0.471 208 I N 2.149 122.674 120.570 -0.075 0.000 2.474 208 I HA 0.468 4.638 4.170 0.000 0.000 0.294 208 I C -1.343 174.876 176.117 0.170 0.000 1.005 208 I CA -0.488 60.763 61.300 -0.083 0.000 1.113 208 I CB 1.655 39.620 38.000 -0.058 0.000 1.289 208 I HN 0.600 nan 8.210 nan 0.000 0.436 209 F N 4.344 124.242 119.950 -0.087 0.000 2.300 209 F HA 0.439 4.966 4.527 -0.000 0.000 0.364 209 F C 0.882 176.634 175.800 -0.080 0.000 1.090 209 F CA -1.581 56.374 58.000 -0.075 0.000 1.200 209 F CB 0.541 39.500 39.000 -0.067 0.000 1.493 209 F HN 0.460 nan 8.300 nan 0.000 0.518 210 A N 2.406 125.289 122.820 0.105 0.000 2.438 210 A HA 0.382 4.702 4.320 0.000 0.000 0.280 210 A C 0.698 178.277 177.584 -0.008 0.000 1.160 210 A CA -0.008 52.050 52.037 0.035 0.000 0.821 210 A CB -0.149 18.866 19.000 0.025 0.000 1.101 210 A HN 0.524 nan 8.150 nan 0.000 0.515 211 S N 1.591 117.282 115.700 -0.014 0.000 2.576 211 S HA 0.418 4.888 4.470 0.000 0.000 0.276 211 S C -0.027 174.570 174.600 -0.006 0.000 1.339 211 S CA -0.095 58.027 58.200 -0.129 0.000 1.039 211 S CB -0.269 62.874 63.200 -0.094 0.000 0.902 211 S HN 0.746 nan 8.310 nan 0.000 0.516 212 F N 0.081 120.028 119.950 -0.004 0.000 3.004 212 F HA -0.165 4.362 4.527 0.000 0.000 0.264 212 F C 0.152 175.936 175.800 -0.027 0.000 0.979 212 F CA -0.200 57.789 58.000 -0.019 0.000 0.896 212 F CB -1.616 37.370 39.000 -0.023 0.000 0.813 212 F HN 0.363 nan 8.300 nan 0.000 0.804 213 I N 1.167 121.775 120.570 0.064 0.000 2.452 213 I HA 0.065 4.235 4.170 0.000 0.000 0.287 213 I C 1.441 177.573 176.117 0.025 0.000 1.079 213 I CA 0.373 61.696 61.300 0.038 0.000 1.387 213 I CB 1.079 39.081 38.000 0.005 0.000 1.404 213 I HN 0.382 nan 8.210 nan 0.000 0.522 214 R N 3.284 123.794 120.500 0.017 0.000 2.279 214 R HA 0.131 4.471 4.340 0.000 0.000 0.195 214 R C 0.270 176.558 176.300 -0.020 0.000 0.905 214 R CA 0.170 56.261 56.100 -0.015 0.000 1.044 214 R CB 0.440 30.724 30.300 -0.027 0.000 1.056 214 R HN 0.778 nan 8.270 nan 0.000 0.535 215 S N -1.805 113.891 115.700 -0.007 0.000 2.625 215 S HA 0.542 5.012 4.470 0.000 0.000 0.271 215 S C 0.326 174.924 174.600 -0.003 0.000 1.161 215 S CA -0.486 57.710 58.200 -0.007 0.000 0.820 215 S CB 1.674 64.871 63.200 -0.005 0.000 1.137 215 S HN -0.013 nan 8.310 nan 0.000 0.470 216 A N 0.205 123.023 122.820 -0.003 0.000 2.067 216 A HA 0.037 4.357 4.320 0.000 0.000 0.219 216 A C 1.865 179.450 177.584 0.002 0.000 1.158 216 A CA 1.542 53.578 52.037 -0.001 0.000 0.661 216 A CB -0.891 18.108 19.000 -0.002 0.000 0.801 216 A HN 0.929 nan 8.150 nan 0.000 0.452 217 E N -0.113 120.089 120.200 0.004 0.000 2.107 217 E HA -0.205 4.145 4.350 0.000 0.000 0.191 217 E C 2.008 178.613 176.600 0.009 0.000 0.982 217 E CA 1.015 57.419 56.400 0.006 0.000 0.809 217 E CB -0.153 29.551 29.700 0.007 0.000 0.756 217 E HN 0.753 nan 8.360 nan 0.000 0.459 218 Q N 0.083 119.888 119.800 0.009 0.000 2.124 218 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 218 Q C 2.354 178.361 176.000 0.013 0.000 0.977 218 Q CA 1.519 57.330 55.803 0.014 0.000 0.850 218 Q CB 0.054 28.803 28.738 0.018 0.000 0.901 218 Q HN 0.246 nan 8.270 nan 0.000 0.429 219 V N 0.595 120.514 119.914 0.009 0.000 2.343 219 V HA -0.197 3.923 4.120 0.000 0.000 0.247 219 V C 2.303 178.401 176.094 0.007 0.000 1.051 219 V CA 1.944 64.248 62.300 0.007 0.000 1.036 219 V CB -1.235 30.590 31.823 0.003 0.000 0.654 219 V HN 0.498 nan 8.190 nan 0.000 0.451 220 G N -0.209 108.595 108.800 0.007 0.000 2.432 220 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 220 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 220 G C 1.204 176.110 174.900 0.008 0.000 1.135 220 G CA 1.012 46.116 45.100 0.007 0.000 0.767 220 G HN 0.512 nan 8.290 nan 0.000 0.550 221 D N 0.160 120.567 120.400 0.011 0.000 2.178 221 D HA -0.061 4.579 4.640 0.000 0.000 0.202 221 D C 2.723 179.031 176.300 0.013 0.000 0.974 221 D CA 0.518 54.527 54.000 0.014 0.000 0.841 221 D CB -0.204 40.607 40.800 0.017 0.000 0.953 221 D HN 0.242 nan 8.370 nan 0.000 0.478 222 V N 0.669 120.589 119.914 0.011 0.000 2.453 222 V HA -0.162 3.958 4.120 0.000 0.000 0.247 222 V C 2.501 178.595 176.094 0.001 0.000 1.048 222 V CA 1.262 63.567 62.300 0.007 0.000 1.049 222 V CB -0.380 31.447 31.823 0.007 0.000 0.672 222 V HN 0.059 nan 8.190 nan 0.000 0.457 223 R N 0.156 120.657 120.500 0.002 0.000 2.096 223 R HA -0.135 4.205 4.340 0.000 0.000 0.235 223 R C 2.363 178.663 176.300 0.000 0.000 1.127 223 R CA 1.226 57.326 56.100 -0.001 0.000 0.968 223 R CB -0.075 30.226 30.300 0.001 0.000 0.861 223 R HN 0.301 nan 8.270 nan 0.000 0.440 224 K N 0.097 120.500 120.400 0.004 0.000 2.025 224 K HA -0.027 4.293 4.320 0.000 0.000 0.207 224 K C 1.999 178.603 176.600 0.007 0.000 1.049 224 K CA 1.362 57.653 56.287 0.007 0.000 0.933 224 K CB -0.420 32.086 32.500 0.010 0.000 0.714 224 K HN 0.253 nan 8.250 nan 0.000 0.438 225 A N 1.335 124.160 122.820 0.009 0.000 2.024 225 A HA -0.114 4.206 4.320 0.000 0.000 0.220 225 A C 2.221 179.808 177.584 0.005 0.000 1.164 225 A CA 1.212 53.256 52.037 0.011 0.000 0.643 225 A CB -0.558 18.450 19.000 0.014 0.000 0.806 225 A HN 0.195 nan 8.150 nan 0.000 0.451 226 L N -1.491 119.729 121.223 -0.005 0.000 2.240 226 L HA 0.198 4.538 4.340 0.000 0.000 0.211 226 L C 1.551 178.415 176.870 -0.011 0.000 1.106 226 L CA 0.393 55.224 54.840 -0.016 0.000 0.793 226 L CB -0.934 41.110 42.059 -0.025 0.000 0.927 226 L HN 0.639 nan 8.230 nan 0.000 0.446 227 G N 0.424 109.222 108.800 -0.004 0.000 2.796 227 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 227 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 227 G C -1.852 173.045 174.900 -0.005 0.000 1.381 227 G CA -0.172 44.928 45.100 -0.001 0.000 0.867 227 G HN 0.120 nan 8.290 nan 0.000 0.552 228 P HA -0.011 nan 4.420 nan 0.000 0.221 228 P C 1.303 178.599 177.300 -0.008 0.000 1.150 228 P CA 1.435 64.533 63.100 -0.003 0.000 0.800 228 P CB 0.037 31.737 31.700 0.000 0.000 0.787 229 K N -0.430 119.964 120.400 -0.010 0.000 2.432 229 K HA 0.084 4.404 4.320 0.000 0.000 0.196 229 K C 1.621 178.205 176.600 -0.026 0.000 1.038 229 K CA 0.912 57.189 56.287 -0.017 0.000 0.986 229 K CB -0.175 32.315 32.500 -0.017 0.000 0.782 229 K HN 0.162 nan 8.250 nan 0.000 0.485 230 G N 1.681 110.465 108.800 -0.026 0.000 4.044 230 G HA2 -0.015 3.945 3.960 0.000 0.000 0.297 230 G HA3 -0.015 3.945 3.960 0.000 0.000 0.297 230 G C 0.922 175.805 174.900 -0.027 0.000 1.101 230 G CA -0.478 44.601 45.100 -0.035 0.000 0.884 230 G HN 0.167 nan 8.290 nan 0.000 0.538 231 R N -0.347 120.142 120.500 -0.019 0.000 2.189 231 R HA 0.011 4.351 4.340 0.000 0.000 0.223 231 R C 0.251 176.543 176.300 -0.013 0.000 1.092 231 R CA 1.080 57.173 56.100 -0.013 0.000 0.989 231 R CB -0.001 30.295 30.300 -0.007 0.000 0.876 231 R HN 0.032 nan 8.270 nan 0.000 0.457 232 D N 0.961 121.350 120.400 -0.018 0.000 2.339 232 D HA 0.206 4.846 4.640 0.000 0.000 0.217 232 D C 0.531 176.816 176.300 -0.025 0.000 1.050 232 D CA 0.142 54.131 54.000 -0.018 0.000 0.856 232 D CB 0.272 41.061 40.800 -0.018 0.000 0.922 232 D HN 0.230 nan 8.370 nan 0.000 0.518 233 I N 1.326 121.877 120.570 -0.033 0.000 2.474 233 I HA 0.078 4.248 4.170 0.000 0.000 0.287 233 I C 0.776 176.878 176.117 -0.025 0.000 1.048 233 I CA -0.238 61.037 61.300 -0.042 0.000 1.383 233 I CB 0.865 38.829 38.000 -0.061 0.000 1.412 233 I HN -0.346 nan 8.210 nan 0.000 0.531 234 M N 6.477 126.067 119.600 -0.016 0.000 2.235 234 M HA 0.386 4.866 4.480 0.000 0.000 0.351 234 M C -0.473 175.838 176.300 0.019 0.000 1.178 234 M CA -0.054 55.250 55.300 0.006 0.000 1.143 234 M CB 1.033 33.647 32.600 0.023 0.000 1.530 234 M HN 0.390 nan 8.290 nan 0.000 0.461 235 I N 4.383 124.967 120.570 0.023 0.000 2.359 235 I HA 0.276 4.446 4.170 0.000 0.000 0.284 235 I C -0.620 175.523 176.117 0.043 0.000 1.018 235 I CA -0.599 60.720 61.300 0.032 0.000 1.173 235 I CB 0.778 38.786 38.000 0.013 0.000 1.326 235 I HN 0.460 nan 8.210 nan 0.000 0.462 236 I N 5.611 126.235 120.570 0.090 0.000 2.304 236 I HA 0.167 4.337 4.170 0.000 0.000 0.291 236 I C 0.184 176.299 176.117 -0.004 0.000 1.018 236 I CA -0.442 60.880 61.300 0.036 0.000 1.260 236 I CB 0.932 38.956 38.000 0.040 0.000 1.390 236 I HN 0.522 nan 8.210 nan 0.000 0.475 237 C N 6.701 125.977 119.300 -0.039 0.000 2.482 237 C HA 0.221 4.681 4.460 0.000 0.000 0.378 237 C C 0.979 175.914 174.990 -0.092 0.000 1.284 237 C CA -0.919 58.071 59.018 -0.047 0.000 1.826 237 C CB -0.654 27.066 27.740 -0.034 0.000 2.473 237 C HN 0.587 nan 8.230 nan 0.000 0.562 238 K N 3.695 124.031 120.400 -0.107 0.000 2.316 238 K HA 0.337 4.657 4.320 0.000 0.000 0.289 238 K C -0.257 176.260 176.600 -0.137 0.000 1.070 238 K CA -0.101 56.091 56.287 -0.158 0.000 0.928 238 K CB 0.412 32.790 32.500 -0.204 0.000 1.039 238 K HN 0.517 nan 8.250 nan 0.000 0.480 239 I N 4.156 124.658 120.570 -0.112 0.000 2.291 239 I HA 0.042 4.212 4.170 0.000 0.000 0.292 239 I C 0.719 176.792 176.117 -0.074 0.000 1.064 239 I CA 0.345 61.602 61.300 -0.072 0.000 1.269 239 I CB 0.551 38.521 38.000 -0.051 0.000 1.418 239 I HN 0.727 nan 8.210 nan 0.000 0.485 240 E N 4.522 124.690 120.200 -0.053 0.000 2.601 240 E HA 0.096 4.446 4.350 0.000 0.000 0.219 240 E C -0.326 176.337 176.600 0.104 0.000 0.964 240 E CA -0.153 56.237 56.400 -0.018 0.000 1.050 240 E CB 0.568 30.158 29.700 -0.183 0.000 1.068 240 E HN 0.790 nan 8.360 nan 0.000 0.496 241 N N -1.296 117.455 118.700 0.087 0.000 3.039 241 N HA 0.039 4.779 4.740 0.000 0.000 0.257 241 N C 0.511 176.057 175.510 0.061 0.000 1.497 241 N CA -0.723 52.387 53.050 0.101 0.000 0.861 241 N CB 0.198 38.740 38.487 0.092 0.000 1.479 241 N HN -0.037 nan 8.380 nan 0.000 0.547 242 H N -1.979 117.109 119.070 0.030 0.000 2.421 242 H HA -0.013 4.543 4.556 0.000 0.000 0.298 242 H C 1.047 176.385 175.328 0.018 0.000 1.087 242 H CA 1.512 57.572 56.048 0.019 0.000 1.330 242 H CB -0.072 29.699 29.762 0.014 0.000 1.388 242 H HN 0.600 nan 8.280 nan 0.000 0.526 243 Q N 0.596 120.096 119.800 -0.499 0.000 2.079 243 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 243 Q C 2.800 178.731 176.000 -0.116 0.000 0.974 243 Q CA 1.110 56.731 55.803 -0.303 0.000 0.840 243 Q CB -0.206 28.339 28.738 -0.322 0.000 0.898 243 Q HN 0.716 nan 8.270 nan 0.000 0.430 244 G N 0.361 109.111 108.800 -0.084 0.000 2.422 244 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 244 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 244 G C 1.504 176.390 174.900 -0.023 0.000 1.146 244 G CA 0.897 45.975 45.100 -0.037 0.000 0.769 244 G HN 0.203 nan 8.290 nan 0.000 0.547 245 V N 0.414 120.322 119.914 -0.010 0.000 2.379 245 V HA -0.205 3.915 4.120 0.000 0.000 0.245 245 V C 2.871 178.969 176.094 0.008 0.000 1.044 245 V CA 2.088 64.392 62.300 0.007 0.000 1.036 245 V CB -0.605 31.237 31.823 0.032 0.000 0.664 245 V HN 0.423 nan 8.190 nan 0.000 0.453 246 Q N 0.452 120.259 119.800 0.011 0.000 2.020 246 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 246 Q C 1.539 177.539 176.000 0.000 0.000 0.982 246 Q CA 1.511 57.323 55.803 0.015 0.000 0.838 246 Q CB -0.282 28.471 28.738 0.025 0.000 0.899 246 Q HN 0.588 nan 8.270 nan 0.000 0.423 247 N N 0.778 119.472 118.700 -0.011 0.000 2.421 247 N HA -0.021 4.719 4.740 0.000 0.000 0.201 247 N C 1.247 176.749 175.510 -0.013 0.000 1.198 247 N CA 0.137 53.180 53.050 -0.012 0.000 0.838 247 N CB 0.132 38.609 38.487 -0.016 0.000 1.011 247 N HN 0.190 nan 8.380 nan 0.000 0.463 248 I N 1.632 122.194 120.570 -0.012 0.000 2.194 248 I HA -0.298 3.872 4.170 0.000 0.000 0.246 248 I C 1.406 177.513 176.117 -0.016 0.000 1.093 248 I CA 1.663 62.954 61.300 -0.015 0.000 1.355 248 I CB -0.061 37.930 38.000 -0.014 0.000 1.046 248 I HN 0.020 nan 8.210 nan 0.000 0.413 249 D N -0.087 120.305 120.400 -0.014 0.000 2.104 249 D HA -0.166 4.474 4.640 0.000 0.000 0.194 249 D C 2.453 178.745 176.300 -0.014 0.000 0.994 249 D CA 1.951 55.942 54.000 -0.015 0.000 0.830 249 D CB -0.442 40.350 40.800 -0.014 0.000 0.959 249 D HN 0.538 nan 8.370 nan 0.000 0.452 250 S N 0.182 115.875 115.700 -0.011 0.000 2.406 250 S HA -0.048 4.422 4.470 0.000 0.000 0.228 250 S C 2.293 176.887 174.600 -0.010 0.000 1.020 250 S CA 0.325 58.520 58.200 -0.009 0.000 0.965 250 S CB -0.500 62.697 63.200 -0.006 0.000 0.798 250 S HN 0.234 nan 8.310 nan 0.000 0.488 251 I N 1.482 122.044 120.570 -0.012 0.000 2.202 251 I HA -0.105 4.065 4.170 0.000 0.000 0.242 251 I C 2.369 178.476 176.117 -0.016 0.000 1.091 251 I CA 1.272 62.563 61.300 -0.013 0.000 1.368 251 I CB -0.391 37.599 38.000 -0.017 0.000 1.058 251 I HN 0.259 nan 8.210 nan 0.000 0.410 252 I N 0.680 121.239 120.570 -0.019 0.000 2.286 252 I HA -0.286 3.884 4.170 0.000 0.000 0.248 252 I C 2.574 178.681 176.117 -0.018 0.000 1.115 252 I CA 1.285 62.572 61.300 -0.021 0.000 1.392 252 I CB -0.297 37.689 38.000 -0.025 0.000 1.065 252 I HN 0.263 nan 8.210 nan 0.000 0.418 253 E N 1.321 121.512 120.200 -0.015 0.000 2.058 253 E HA -0.260 4.090 4.350 0.000 0.000 0.194 253 E C 2.086 178.681 176.600 -0.008 0.000 0.997 253 E CA 1.588 57.981 56.400 -0.012 0.000 0.801 253 E CB -0.032 29.662 29.700 -0.010 0.000 0.746 253 E HN 0.328 nan 8.360 nan 0.000 0.450 254 E N -0.003 120.193 120.200 -0.007 0.000 2.318 254 E HA 0.022 4.372 4.350 0.000 0.000 0.193 254 E C 0.520 177.118 176.600 -0.004 0.000 0.998 254 E CA 0.519 56.917 56.400 -0.004 0.000 0.859 254 E CB 0.251 29.950 29.700 -0.002 0.000 0.812 254 E HN 0.309 nan 8.360 nan 0.000 0.492 255 S N 0.079 115.775 115.700 -0.007 0.000 2.686 255 S HA 0.164 4.634 4.470 0.000 0.000 0.270 255 S C 0.550 175.147 174.600 -0.005 0.000 1.194 255 S CA -0.595 57.601 58.200 -0.006 0.000 0.990 255 S CB 1.081 64.274 63.200 -0.012 0.000 1.029 255 S HN -0.105 nan 8.310 nan 0.000 0.560 256 D N -0.022 120.377 120.400 -0.002 0.000 2.398 256 D HA 0.378 5.018 4.640 0.000 0.000 0.210 256 D C 0.702 176.999 176.300 -0.004 0.000 1.094 256 D CA 0.588 54.588 54.000 0.001 0.000 0.839 256 D CB 0.623 41.429 40.800 0.009 0.000 0.963 256 D HN 0.806 nan 8.370 nan 0.000 0.506 257 G N 0.153 108.944 108.800 -0.015 0.000 2.320 257 G HA2 0.326 4.286 3.960 0.000 0.000 0.297 257 G HA3 0.326 4.286 3.960 0.000 0.000 0.297 257 G C -1.916 172.953 174.900 -0.053 0.000 1.344 257 G CA -0.710 44.371 45.100 -0.032 0.000 0.851 257 G HN -0.064 nan 8.290 nan 0.000 0.567 258 I N 0.283 120.806 120.570 -0.078 0.000 2.865 258 I HA 0.644 4.814 4.170 0.000 0.000 0.302 258 I C -0.357 175.668 176.117 -0.152 0.000 1.140 258 I CA -0.827 60.414 61.300 -0.098 0.000 1.021 258 I CB 2.119 40.076 38.000 -0.071 0.000 1.233 258 I HN 0.740 nan 8.210 nan 0.000 0.427 259 M N 4.745 124.238 119.600 -0.179 0.000 2.259 259 M HA 0.471 4.951 4.480 0.000 0.000 0.304 259 M C -1.707 174.501 176.300 -0.154 0.000 1.019 259 M CA -0.672 54.493 55.300 -0.224 0.000 0.922 259 M CB 1.780 34.172 32.600 -0.346 0.000 1.600 259 M HN 0.248 nan 8.290 nan 0.000 0.433 260 V N 4.934 124.775 119.914 -0.123 0.000 2.339 260 V HA 0.360 4.480 4.120 0.000 0.000 0.261 260 V C 0.512 176.555 176.094 -0.085 0.000 1.058 260 V CA -0.462 61.787 62.300 -0.085 0.000 0.897 260 V CB 0.388 32.177 31.823 -0.057 0.000 1.052 260 V HN 0.875 nan 8.190 nan 0.000 0.480 261 A N 5.281 128.047 122.820 -0.090 0.000 2.807 261 A HA 0.393 4.713 4.320 0.000 0.000 0.307 261 A C 1.431 178.990 177.584 -0.043 0.000 1.532 261 A CA -0.424 51.564 52.037 -0.081 0.000 1.215 261 A CB -0.230 18.698 19.000 -0.120 0.000 1.127 261 A HN 0.856 nan 8.150 nan 0.000 0.543 262 R N 1.690 122.172 120.500 -0.030 0.000 2.096 262 R HA -0.165 4.175 4.340 0.000 0.000 0.240 262 R C 2.306 178.609 176.300 0.005 0.000 1.139 262 R CA 2.177 58.271 56.100 -0.010 0.000 0.952 262 R CB -0.379 29.915 30.300 -0.010 0.000 0.854 262 R HN 0.676 nan 8.270 nan 0.000 0.436 263 G N 0.506 109.310 108.800 0.005 0.000 2.422 263 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 263 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 263 G C 0.888 175.813 174.900 0.042 0.000 1.146 263 G CA 1.004 46.117 45.100 0.022 0.000 0.769 263 G HN 0.280 nan 8.290 nan 0.000 0.547 264 D N 0.476 120.898 120.400 0.036 0.000 2.123 264 D HA -0.028 4.612 4.640 0.000 0.000 0.200 264 D C 2.608 178.960 176.300 0.086 0.000 0.976 264 D CA 0.440 54.484 54.000 0.073 0.000 0.831 264 D CB 0.019 40.834 40.800 0.025 0.000 0.974 264 D HN 0.274 nan 8.370 nan 0.000 0.469 265 L N 0.992 122.246 121.223 0.051 0.000 2.131 265 L HA -0.070 4.271 4.340 0.000 0.000 0.210 265 L C 2.567 179.474 176.870 0.061 0.000 1.092 265 L CA 1.115 55.989 54.840 0.057 0.000 0.759 265 L CB -0.470 41.608 42.059 0.032 0.000 0.903 265 L HN 0.062 nan 8.230 nan 0.000 0.435 266 G N -0.927 107.904 108.800 0.052 0.000 2.598 266 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 266 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 266 G C 1.529 176.471 174.900 0.070 0.000 1.131 266 G CA 0.409 45.539 45.100 0.049 0.000 0.785 266 G HN 0.191 nan 8.290 nan 0.000 0.539 267 V N 1.297 121.269 119.914 0.097 0.000 2.343 267 V HA -0.158 3.962 4.120 0.000 0.000 0.247 267 V C 2.605 178.775 176.094 0.127 0.000 1.051 267 V CA 2.479 64.865 62.300 0.144 0.000 1.036 267 V CB -0.264 31.660 31.823 0.168 0.000 0.654 267 V HN 0.771 nan 8.190 nan 0.000 0.451 268 E N -0.607 119.641 120.200 0.080 0.000 2.434 268 E HA 0.253 4.603 4.350 0.000 0.000 0.207 268 E C 0.570 177.186 176.600 0.026 0.000 0.929 268 E CA -0.042 56.381 56.400 0.039 0.000 1.001 268 E CB 0.203 29.919 29.700 0.026 0.000 1.016 268 E HN 0.501 nan 8.360 nan 0.000 0.502 269 I N 2.710 123.304 120.570 0.040 0.000 2.359 269 I HA 0.335 4.505 4.170 0.000 0.000 0.294 269 I C -2.334 173.798 176.117 0.025 0.000 0.987 269 I CA -2.893 58.424 61.300 0.028 0.000 1.225 269 I CB 1.170 39.193 38.000 0.040 0.000 1.366 269 I HN -0.222 nan 8.210 nan 0.000 0.466 270 P HA 0.002 nan 4.420 nan 0.000 0.266 270 P C 0.484 177.793 177.300 0.014 0.000 1.195 270 P CA 0.064 63.171 63.100 0.013 0.000 0.768 270 P CB 0.851 32.556 31.700 0.008 0.000 0.838 271 A N 4.355 127.182 122.820 0.012 0.000 1.903 271 A HA -0.265 4.055 4.320 0.000 0.000 0.219 271 A C 1.907 179.497 177.584 0.010 0.000 1.191 271 A CA 1.988 54.031 52.037 0.011 0.000 0.638 271 A CB -1.076 17.928 19.000 0.008 0.000 0.823 271 A HN 0.701 nan 8.150 nan 0.000 0.451 272 E N 0.221 120.426 120.200 0.009 0.000 2.153 272 E HA -0.222 4.128 4.350 0.000 0.000 0.194 272 E C 1.530 178.135 176.600 0.009 0.000 0.988 272 E CA 1.411 57.816 56.400 0.008 0.000 0.811 272 E CB -0.418 29.286 29.700 0.007 0.000 0.746 272 E HN 0.621 nan 8.360 nan 0.000 0.466 273 K N 0.829 121.235 120.400 0.010 0.000 2.103 273 K HA 0.019 4.339 4.320 0.000 0.000 0.204 273 K C 2.399 179.007 176.600 0.013 0.000 1.052 273 K CA 0.956 57.250 56.287 0.011 0.000 0.945 273 K CB -0.166 32.342 32.500 0.013 0.000 0.722 273 K HN 0.051 nan 8.250 nan 0.000 0.443 274 V N 1.613 121.536 119.914 0.015 0.000 2.407 274 V HA -0.203 3.917 4.120 0.000 0.000 0.248 274 V C 2.469 178.569 176.094 0.011 0.000 1.055 274 V CA 1.315 63.624 62.300 0.014 0.000 1.049 274 V CB -0.455 31.377 31.823 0.015 0.000 0.662 274 V HN -0.001 nan 8.190 nan 0.000 0.455 275 V N -0.224 119.696 119.914 0.011 0.000 2.261 275 V HA -0.231 3.889 4.120 0.000 0.000 0.246 275 V C 2.415 178.516 176.094 0.012 0.000 1.047 275 V CA 2.090 64.397 62.300 0.012 0.000 1.015 275 V CB -0.456 31.375 31.823 0.013 0.000 0.642 275 V HN 0.423 nan 8.190 nan 0.000 0.446 276 V N 0.242 120.162 119.914 0.010 0.000 2.427 276 V HA -0.219 3.901 4.120 0.000 0.000 0.248 276 V C 2.670 178.768 176.094 0.007 0.000 1.051 276 V CA 1.816 64.120 62.300 0.008 0.000 1.048 276 V CB -1.129 30.697 31.823 0.006 0.000 0.666 276 V HN 0.555 nan 8.190 nan 0.000 0.456 277 A N -0.649 122.176 122.820 0.008 0.000 1.902 277 A HA -0.307 4.013 4.320 0.000 0.000 0.217 277 A C 2.270 179.855 177.584 0.002 0.000 1.181 277 A CA 2.063 54.104 52.037 0.007 0.000 0.623 277 A CB -0.548 18.459 19.000 0.011 0.000 0.818 277 A HN 0.590 nan 8.150 nan 0.000 0.443 278 Q N -0.073 119.730 119.800 0.004 0.000 2.096 278 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 278 Q C 1.944 177.948 176.000 0.007 0.000 0.982 278 Q CA 2.015 57.819 55.803 0.002 0.000 0.850 278 Q CB -0.143 28.598 28.738 0.004 0.000 0.901 278 Q HN 0.712 nan 8.270 nan 0.000 0.422 279 K N 0.109 120.516 120.400 0.012 0.000 2.026 279 K HA -0.136 4.184 4.320 0.000 0.000 0.208 279 K C 2.142 178.745 176.600 0.005 0.000 1.048 279 K CA 1.616 57.912 56.287 0.015 0.000 0.929 279 K CB -0.187 32.320 32.500 0.011 0.000 0.713 279 K HN 0.277 nan 8.250 nan 0.000 0.439 280 I N 1.387 121.956 120.570 -0.002 0.000 2.142 280 I HA -0.295 3.875 4.170 0.000 0.000 0.240 280 I C 2.252 178.364 176.117 -0.009 0.000 1.078 280 I CA 1.305 62.601 61.300 -0.008 0.000 1.343 280 I CB -0.394 37.602 38.000 -0.007 0.000 1.046 280 I HN 0.123 nan 8.210 nan 0.000 0.405 281 L N 0.297 121.515 121.223 -0.008 0.000 2.131 281 L HA -0.190 4.150 4.340 0.000 0.000 0.210 281 L C 2.530 179.393 176.870 -0.012 0.000 1.092 281 L CA 1.441 56.273 54.840 -0.014 0.000 0.759 281 L CB -0.553 41.494 42.059 -0.020 0.000 0.903 281 L HN 0.279 nan 8.230 nan 0.000 0.435 282 I N -0.615 119.955 120.570 -0.001 0.000 2.233 282 I HA -0.223 3.947 4.170 0.000 0.000 0.243 282 I C 2.632 178.765 176.117 0.027 0.000 1.093 282 I CA 1.026 62.334 61.300 0.015 0.000 1.380 282 I CB -0.174 37.846 38.000 0.034 0.000 1.067 282 I HN 0.145 nan 8.210 nan 0.000 0.413 283 S N 0.633 116.344 115.700 0.017 0.000 2.382 283 S HA -0.176 4.294 4.470 0.000 0.000 0.228 283 S C 1.943 176.535 174.600 -0.012 0.000 1.027 283 S CA 1.270 59.472 58.200 0.004 0.000 0.991 283 S CB -0.182 63.001 63.200 -0.028 0.000 0.823 283 S HN 0.353 nan 8.310 nan 0.000 0.469 284 K N 0.217 120.606 120.400 -0.018 0.000 2.097 284 K HA -0.038 4.282 4.320 0.000 0.000 0.206 284 K C 2.286 178.870 176.600 -0.027 0.000 1.049 284 K CA 1.210 57.481 56.287 -0.028 0.000 0.933 284 K CB -0.314 32.170 32.500 -0.026 0.000 0.717 284 K HN 0.331 nan 8.250 nan 0.000 0.442 285 C N 0.909 120.197 119.300 -0.019 0.000 2.457 285 C HA -0.041 4.419 4.460 0.000 0.000 0.278 285 C C 2.190 177.170 174.990 -0.017 0.000 1.309 285 C CA 0.627 59.633 59.018 -0.021 0.000 1.735 285 C CB -1.170 26.558 27.740 -0.021 0.000 1.992 285 C HN 0.532 nan 8.230 nan 0.000 0.493 286 N N 0.551 119.254 118.700 0.006 0.000 2.069 286 N HA -0.144 4.596 4.740 0.000 0.000 0.191 286 N C 1.557 177.052 175.510 -0.024 0.000 1.031 286 N CA 1.477 54.544 53.050 0.027 0.000 0.852 286 N CB -0.130 38.431 38.487 0.122 0.000 1.018 286 N HN 0.290 nan 8.380 nan 0.000 0.423 287 V N 1.287 121.175 119.914 -0.043 0.000 2.407 287 V HA -0.181 3.939 4.120 0.000 0.000 0.248 287 V C 2.268 178.304 176.094 -0.097 0.000 1.055 287 V CA 1.809 64.057 62.300 -0.087 0.000 1.049 287 V CB -0.815 30.958 31.823 -0.084 0.000 0.662 287 V HN 0.357 nan 8.190 nan 0.000 0.455 288 A N -0.419 122.360 122.820 -0.069 0.000 2.066 288 A HA 0.276 4.596 4.320 0.000 0.000 0.218 288 A C 2.046 179.594 177.584 -0.060 0.000 1.157 288 A CA 1.299 53.298 52.037 -0.063 0.000 0.670 288 A CB -0.599 18.374 19.000 -0.045 0.000 0.804 288 A HN 1.342 nan 8.150 nan 0.000 0.453 289 G N -1.073 107.690 108.800 -0.061 0.000 2.149 289 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 289 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 289 G C -0.068 174.815 174.900 -0.028 0.000 1.018 289 G CA 0.463 45.531 45.100 -0.052 0.000 0.728 289 G HN 0.598 nan 8.290 nan 0.000 0.508 290 K N 0.845 121.229 120.400 -0.027 0.000 2.316 290 K HA 0.524 4.844 4.320 0.000 0.000 0.251 290 K C -2.461 174.125 176.600 -0.023 0.000 0.934 290 K CA -2.204 54.071 56.287 -0.020 0.000 0.802 290 K CB 2.714 35.201 32.500 -0.021 0.000 1.171 290 K HN -0.002 nan 8.250 nan 0.000 0.426 291 P HA -0.049 nan 4.420 nan 0.000 0.266 291 P C -0.835 176.438 177.300 -0.045 0.000 1.195 291 P CA -0.176 62.907 63.100 -0.027 0.000 0.768 291 P CB 0.844 32.534 31.700 -0.017 0.000 0.838 292 V N 5.036 124.919 119.914 -0.051 0.000 2.638 292 V HA 0.471 4.591 4.120 0.000 0.000 0.306 292 V C -0.573 175.472 176.094 -0.082 0.000 1.052 292 V CA -1.029 61.231 62.300 -0.067 0.000 0.885 292 V CB 1.478 33.275 31.823 -0.044 0.000 0.999 292 V HN 0.305 nan 8.190 nan 0.000 0.424 293 I N 6.463 126.959 120.570 -0.124 0.000 2.354 293 I HA 0.395 4.565 4.170 0.000 0.000 0.292 293 I C -0.030 176.017 176.117 -0.117 0.000 0.989 293 I CA -0.371 60.846 61.300 -0.138 0.000 1.188 293 I CB 1.516 39.371 38.000 -0.241 0.000 1.342 293 I HN 0.625 nan 8.210 nan 0.000 0.457 294 C N 5.920 125.170 119.300 -0.084 0.000 2.373 294 C HA 0.624 5.084 4.460 0.000 0.000 0.354 294 C C 1.354 176.300 174.990 -0.073 0.000 1.249 294 C CA -0.125 58.854 59.018 -0.065 0.000 1.784 294 C CB -0.352 27.361 27.740 -0.046 0.000 2.408 294 C HN 0.968 nan 8.230 nan 0.000 0.542 295 A N 4.239 127.012 122.820 -0.077 0.000 2.013 295 A HA 0.317 4.637 4.320 0.000 0.000 0.204 295 A C 1.034 178.591 177.584 -0.044 0.000 1.262 295 A CA 0.897 52.890 52.037 -0.074 0.000 0.800 295 A CB -0.389 18.542 19.000 -0.116 0.000 0.909 295 A HN 0.860 nan 8.150 nan 0.000 0.472 296 T N -2.954 111.578 114.554 -0.036 0.000 2.950 296 T HA 0.494 4.844 4.350 0.000 0.000 0.288 296 T C -0.309 174.381 174.700 -0.015 0.000 1.035 296 T CA -0.281 61.808 62.100 -0.019 0.000 1.028 296 T CB 1.066 69.927 68.868 -0.013 0.000 1.109 296 T HN 0.390 nan 8.240 nan 0.000 0.514 297 Q N 0.409 120.204 119.800 -0.009 0.000 2.443 297 Q HA -0.134 4.207 4.340 0.000 0.000 0.337 297 Q C -0.662 175.322 176.000 -0.027 0.000 1.401 297 Q CA 0.389 56.184 55.803 -0.014 0.000 0.943 297 Q CB -1.410 27.324 28.738 -0.007 0.000 1.177 297 Q HN 0.608 nan 8.270 nan 0.000 0.394 298 M N 0.863 120.444 119.600 -0.032 0.000 2.205 298 M HA 0.270 4.750 4.480 0.000 0.000 0.344 298 M C 0.650 176.913 176.300 -0.062 0.000 1.085 298 M CA -0.411 54.863 55.300 -0.043 0.000 1.001 298 M CB 1.177 33.755 32.600 -0.035 0.000 1.626 298 M HN 0.450 nan 8.290 nan 0.000 0.442 299 L N 2.401 123.572 121.223 -0.087 0.000 3.678 299 L HA -0.311 4.029 4.340 0.000 0.000 0.425 299 L C 1.320 178.107 176.870 -0.138 0.000 1.240 299 L CA 0.133 54.894 54.840 -0.131 0.000 0.876 299 L CB -1.544 40.431 42.059 -0.141 0.000 1.766 299 L HN 0.771 nan 8.230 nan 0.000 0.917 300 E N 0.699 120.830 120.200 -0.115 0.000 2.068 300 E HA -0.321 4.029 4.350 0.000 0.000 0.207 300 E C 1.995 178.437 176.600 -0.264 0.000 1.032 300 E CA 2.153 58.476 56.400 -0.128 0.000 0.839 300 E CB -0.093 29.567 29.700 -0.068 0.000 0.758 300 E HN 0.867 nan 8.360 nan 0.000 0.457 301 S N 0.577 116.111 115.700 -0.277 0.000 2.440 301 S HA -0.116 4.354 4.470 0.000 0.000 0.238 301 S C 1.806 176.046 174.600 -0.599 0.000 1.010 301 S CA 0.813 58.718 58.200 -0.491 0.000 0.972 301 S CB -0.163 62.942 63.200 -0.158 0.000 0.774 301 S HN 0.174 nan 8.310 nan 0.000 0.501 302 M N 1.728 121.122 119.600 -0.343 0.000 2.740 302 M HA 0.017 4.497 4.480 0.000 0.000 0.230 302 M C 1.161 177.380 176.300 -0.135 0.000 1.100 302 M CA 0.625 55.794 55.300 -0.217 0.000 1.047 302 M CB -0.861 31.639 32.600 -0.168 0.000 1.652 302 M HN 0.445 nan 8.290 nan 0.000 0.528 303 T N -0.470 113.881 114.554 -0.340 0.000 2.937 303 T HA -0.087 4.263 4.350 0.000 0.000 0.260 303 T C 1.108 175.779 174.700 -0.047 0.000 1.051 303 T CA 1.180 63.166 62.100 -0.190 0.000 1.141 303 T CB -0.010 68.737 68.868 -0.202 0.000 0.879 303 T HN 0.597 nan 8.240 nan 0.000 0.459 304 Y N -0.342 120.046 120.300 0.147 0.000 2.452 304 Y HA 0.505 5.055 4.550 0.000 0.000 0.262 304 Y C 0.262 176.354 175.900 0.321 0.000 1.089 304 Y CA -1.562 56.640 58.100 0.169 0.000 1.262 304 Y CB -0.701 37.807 38.460 0.080 0.000 1.236 304 Y HN -0.020 nan 8.280 nan 0.000 0.512 305 N N 4.382 123.258 118.700 0.293 0.000 2.473 305 N HA 0.214 4.954 4.740 0.000 0.000 0.291 305 N C -2.140 173.237 175.510 -0.222 0.000 1.083 305 N CA -1.866 51.285 53.050 0.167 0.000 0.951 305 N CB 1.352 39.906 38.487 0.111 0.000 1.164 305 N HN -0.042 nan 8.380 nan 0.000 0.480 306 P HA -0.101 nan 4.420 nan 0.000 0.233 306 P C -0.300 176.765 177.300 -0.391 0.000 1.167 306 P CA 1.067 63.617 63.100 -0.917 0.000 0.770 306 P CB 0.557 31.882 31.700 -0.625 0.000 0.837 307 R N 0.495 120.858 120.500 -0.229 0.000 2.673 307 R HA 0.458 4.798 4.340 0.000 0.000 0.281 307 R C -2.814 173.372 176.300 -0.189 0.000 0.991 307 R CA -2.230 53.782 56.100 -0.147 0.000 0.896 307 R CB 2.545 32.813 30.300 -0.054 0.000 1.201 307 R HN -0.149 nan 8.270 nan 0.000 0.457 308 P HA 0.148 nan 4.420 nan 0.000 0.279 308 P C -0.634 176.554 177.300 -0.186 0.000 1.276 308 P CA -0.293 62.632 63.100 -0.291 0.000 0.801 308 P CB 1.001 32.414 31.700 -0.479 0.000 1.127 309 T N -2.087 112.386 114.554 -0.136 0.000 2.847 309 T HA 0.262 4.612 4.350 0.000 0.000 0.279 309 T C 1.539 176.197 174.700 -0.071 0.000 0.984 309 T CA -0.694 61.361 62.100 -0.075 0.000 0.988 309 T CB 0.645 69.487 68.868 -0.043 0.000 1.040 309 T HN 0.205 nan 8.240 nan 0.000 0.528 310 R N 0.734 121.214 120.500 -0.033 0.000 2.073 310 R HA -0.036 4.304 4.340 0.000 0.000 0.234 310 R C 2.726 179.017 176.300 -0.015 0.000 1.134 310 R CA 1.497 57.588 56.100 -0.014 0.000 0.952 310 R CB -1.548 28.754 30.300 0.003 0.000 0.850 310 R HN 0.845 nan 8.270 nan 0.000 0.433 311 A N 1.582 124.392 122.820 -0.016 0.000 1.940 311 A HA -0.192 4.128 4.320 0.000 0.000 0.219 311 A C 2.033 179.602 177.584 -0.024 0.000 1.176 311 A CA 1.494 53.525 52.037 -0.011 0.000 0.631 311 A CB -0.353 18.642 19.000 -0.008 0.000 0.814 311 A HN 0.384 nan 8.150 nan 0.000 0.446 312 E N -0.483 119.687 120.200 -0.051 0.000 2.106 312 E HA -0.098 4.252 4.350 0.000 0.000 0.192 312 E C 1.960 178.513 176.600 -0.078 0.000 0.984 312 E CA 1.120 57.476 56.400 -0.073 0.000 0.806 312 E CB -0.220 29.413 29.700 -0.113 0.000 0.750 312 E HN 0.415 nan 8.360 nan 0.000 0.458 313 V N 1.476 121.341 119.914 -0.082 0.000 2.295 313 V HA -0.274 3.846 4.120 0.000 0.000 0.246 313 V C 2.543 178.636 176.094 -0.003 0.000 1.049 313 V CA 2.074 64.345 62.300 -0.049 0.000 1.024 313 V CB -0.610 31.206 31.823 -0.011 0.000 0.648 313 V HN 0.375 nan 8.190 nan 0.000 0.447 314 S N 0.136 115.844 115.700 0.013 0.000 2.402 314 S HA -0.257 4.213 4.470 0.000 0.000 0.229 314 S C 1.758 176.380 174.600 0.037 0.000 1.021 314 S CA 1.660 59.887 58.200 0.046 0.000 0.974 314 S CB -0.557 62.676 63.200 0.055 0.000 0.800 314 S HN 0.641 nan 8.310 nan 0.000 0.484 315 D N 1.402 121.808 120.400 0.010 0.000 2.117 315 D HA -0.093 4.547 4.640 0.000 0.000 0.197 315 D C 1.804 178.097 176.300 -0.013 0.000 0.987 315 D CA 1.347 55.349 54.000 0.004 0.000 0.829 315 D CB -0.351 40.442 40.800 -0.012 0.000 0.961 315 D HN 0.295 nan 8.370 nan 0.000 0.460 316 V N 0.613 120.507 119.914 -0.033 0.000 2.358 316 V HA -0.174 3.946 4.120 0.000 0.000 0.246 316 V C 2.569 178.606 176.094 -0.096 0.000 1.047 316 V CA 1.711 63.978 62.300 -0.055 0.000 1.035 316 V CB -0.909 30.884 31.823 -0.050 0.000 0.658 316 V HN 0.349 nan 8.190 nan 0.000 0.452 317 A N 0.473 123.232 122.820 -0.102 0.000 1.877 317 A HA -0.231 4.089 4.320 0.000 0.000 0.216 317 A C 2.033 179.425 177.584 -0.320 0.000 1.186 317 A CA 2.007 53.890 52.037 -0.257 0.000 0.620 317 A CB -0.686 18.245 19.000 -0.116 0.000 0.822 317 A HN 0.598 nan 8.150 nan 0.000 0.443 318 N N 0.278 118.988 118.700 0.017 0.000 2.381 318 N HA -0.059 4.681 4.740 0.000 0.000 0.182 318 N C 1.748 177.315 175.510 0.095 0.000 1.025 318 N CA 1.161 54.327 53.050 0.193 0.000 0.888 318 N CB -0.332 38.276 38.487 0.200 0.000 0.965 318 N HN 0.515 nan 8.380 nan 0.000 0.438 319 A N 0.589 123.407 122.820 -0.004 0.000 1.929 319 A HA -0.025 4.295 4.320 0.000 0.000 0.216 319 A C 2.459 180.028 177.584 -0.025 0.000 1.176 319 A CA 0.889 52.922 52.037 -0.008 0.000 0.628 319 A CB -0.429 18.550 19.000 -0.035 0.000 0.816 319 A HN 0.087 nan 8.150 nan 0.000 0.444 320 V N -1.148 118.693 119.914 -0.122 0.000 2.379 320 V HA -0.168 3.953 4.120 0.000 0.000 0.245 320 V C 2.253 178.319 176.094 -0.047 0.000 1.044 320 V CA 1.647 63.849 62.300 -0.165 0.000 1.036 320 V CB -0.993 30.632 31.823 -0.331 0.000 0.664 320 V HN 0.518 nan 8.190 nan 0.000 0.453 321 F N 1.111 121.099 119.950 0.063 0.000 2.216 321 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 321 F C 2.197 178.091 175.800 0.157 0.000 1.085 321 F CA 1.196 59.261 58.000 0.108 0.000 1.326 321 F CB -1.262 37.786 39.000 0.080 0.000 1.027 321 F HN 0.258 nan 8.300 nan 0.000 0.497 322 N N -0.896 117.974 118.700 0.284 0.000 2.244 322 N HA -0.011 4.729 4.740 0.000 0.000 0.183 322 N C 1.471 177.140 175.510 0.265 0.000 1.016 322 N CA 0.901 54.075 53.050 0.208 0.000 0.866 322 N CB -0.159 38.400 38.487 0.120 0.000 0.980 322 N HN 0.378 nan 8.380 nan 0.000 0.430 323 G N -0.274 108.671 108.800 0.242 0.000 2.173 323 G HA2 -0.113 3.847 3.960 0.000 0.000 0.142 323 G HA3 -0.113 3.847 3.960 0.000 0.000 0.142 323 G C 0.002 174.937 174.900 0.058 0.000 1.019 323 G CA -0.132 45.101 45.100 0.222 0.000 0.699 323 G HN 0.468 nan 8.290 nan 0.000 0.495 324 A N 0.043 122.877 122.820 0.024 0.000 2.531 324 A HA 0.514 4.834 4.320 0.000 0.000 0.236 324 A C 1.038 178.593 177.584 -0.047 0.000 1.062 324 A CA 1.350 53.377 52.037 -0.017 0.000 0.760 324 A CB 0.210 19.192 19.000 -0.029 0.000 0.995 324 A HN 0.293 nan 8.150 nan 0.000 0.501 325 D N -0.161 120.211 120.400 -0.048 0.000 2.137 325 D HA 0.071 4.711 4.640 0.000 0.000 0.202 325 D C 0.107 176.375 176.300 -0.053 0.000 0.970 325 D CA 1.395 55.363 54.000 -0.053 0.000 0.837 325 D CB 0.115 40.891 40.800 -0.041 0.000 0.981 325 D HN 0.602 nan 8.370 nan 0.000 0.475 326 C N -0.103 119.165 119.300 -0.052 0.000 2.889 326 C HA 0.749 5.209 4.460 0.000 0.000 0.307 326 C C -0.467 174.491 174.990 -0.053 0.000 1.251 326 C CA -1.180 57.810 59.018 -0.047 0.000 1.593 326 C CB 1.586 29.304 27.740 -0.036 0.000 2.104 326 C HN 0.105 nan 8.230 nan 0.000 0.476 327 V N 0.098 119.986 119.914 -0.044 0.000 2.680 327 V HA 0.752 4.872 4.120 0.000 0.000 0.309 327 V C -0.656 175.423 176.094 -0.025 0.000 1.052 327 V CA -0.573 61.702 62.300 -0.042 0.000 0.908 327 V CB 1.653 33.450 31.823 -0.045 0.000 1.001 327 V HN 1.005 nan 8.190 nan 0.000 0.431 328 M N 3.905 123.491 119.600 -0.024 0.000 2.602 328 M HA 0.712 5.192 4.480 0.000 0.000 0.312 328 M C -1.999 174.305 176.300 0.005 0.000 1.181 328 M CA -0.856 54.444 55.300 -0.000 0.000 0.910 328 M CB 2.316 34.913 32.600 -0.004 0.000 1.723 328 M HN 0.744 nan 8.290 nan 0.000 0.459 329 L N 2.006 123.244 121.223 0.025 0.000 2.362 329 L HA 0.460 4.800 4.340 0.000 0.000 0.275 329 L C -0.137 176.759 176.870 0.042 0.000 0.998 329 L CA -0.289 54.565 54.840 0.023 0.000 0.820 329 L CB 2.224 44.297 42.059 0.024 0.000 1.270 329 L HN 0.813 nan 8.230 nan 0.000 0.415 330 S N 1.286 117.009 115.700 0.037 0.000 2.910 330 S HA 0.128 4.598 4.470 0.000 0.000 0.167 330 S C 1.592 176.224 174.600 0.053 0.000 0.681 330 S CA 0.480 58.714 58.200 0.055 0.000 0.828 330 S CB -0.147 63.084 63.200 0.052 0.000 0.739 330 S HN 0.870 nan 8.310 nan 0.000 0.611 331 G N 1.186 110.012 108.800 0.043 0.000 2.470 331 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 331 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 331 G C 1.034 175.949 174.900 0.025 0.000 1.121 331 G CA 0.849 45.973 45.100 0.039 0.000 0.766 331 G HN 0.451 nan 8.290 nan 0.000 0.553 332 E N 0.279 120.485 120.200 0.011 0.000 2.160 332 E HA -0.092 4.258 4.350 0.000 0.000 0.195 332 E C 2.779 179.395 176.600 0.026 0.000 0.991 332 E CA 1.791 58.193 56.400 0.002 0.000 0.810 332 E CB -0.270 29.423 29.700 -0.012 0.000 0.742 332 E HN 0.603 nan 8.360 nan 0.000 0.466 333 T N -2.974 111.602 114.554 0.036 0.000 3.034 333 T HA 0.358 4.708 4.350 0.000 0.000 0.248 333 T C 2.010 176.740 174.700 0.050 0.000 1.040 333 T CA 0.296 62.422 62.100 0.044 0.000 1.107 333 T CB -0.006 68.891 68.868 0.048 0.000 0.932 333 T HN 0.122 nan 8.240 nan 0.000 0.474 334 A N 3.271 126.126 122.820 0.059 0.000 1.873 334 A HA 0.040 4.360 4.320 0.000 0.000 0.215 334 A C 2.160 179.778 177.584 0.057 0.000 1.186 334 A CA 1.622 53.703 52.037 0.073 0.000 0.616 334 A CB -0.366 18.687 19.000 0.088 0.000 0.823 334 A HN 0.740 nan 8.150 nan 0.000 0.442 335 K N -1.450 118.975 120.400 0.041 0.000 2.517 335 K HA 0.323 4.643 4.320 0.000 0.000 0.210 335 K C 0.730 177.341 176.600 0.018 0.000 1.166 335 K CA 0.223 56.526 56.287 0.028 0.000 1.030 335 K CB -0.004 32.511 32.500 0.025 0.000 0.974 335 K HN 0.248 nan 8.250 nan 0.000 0.585 336 G N 1.658 110.469 108.800 0.017 0.000 2.664 336 G HA2 -0.039 3.921 3.960 0.000 0.000 0.242 336 G HA3 -0.039 3.921 3.960 0.000 0.000 0.242 336 G C 0.023 174.895 174.900 -0.046 0.000 1.225 336 G CA -0.408 44.695 45.100 0.005 0.000 0.849 336 G HN 0.244 nan 8.290 nan 0.000 0.581 337 K N -0.708 119.628 120.400 -0.107 0.000 2.356 337 K HA 0.115 4.435 4.320 0.000 0.000 0.195 337 K C -0.334 175.882 176.600 -0.640 0.000 1.037 337 K CA 0.364 56.432 56.287 -0.365 0.000 1.014 337 K CB 0.127 32.353 32.500 -0.456 0.000 0.815 337 K HN 0.524 nan 8.250 nan 0.000 0.507 338 Y N -0.355 119.953 120.300 0.013 0.000 2.470 338 Y HA 0.280 4.830 4.550 0.000 0.000 0.352 338 Y C -2.266 173.641 175.900 0.012 0.000 0.967 338 Y CA -2.390 55.718 58.100 0.015 0.000 1.121 338 Y CB 1.202 39.670 38.460 0.013 0.000 1.149 338 Y HN 0.062 nan 8.280 nan 0.000 0.641 339 P HA -0.193 nan 4.420 nan 0.000 0.214 339 P C 1.199 178.546 177.300 0.079 0.000 1.163 339 P CA 1.777 64.918 63.100 0.069 0.000 0.889 339 P CB 0.465 32.189 31.700 0.040 0.000 0.790 340 N N -0.670 118.080 118.700 0.082 0.000 2.188 340 N HA -0.126 4.614 4.740 0.000 0.000 0.184 340 N C 1.600 177.162 175.510 0.087 0.000 1.018 340 N CA 1.176 54.270 53.050 0.073 0.000 0.858 340 N CB -0.627 37.898 38.487 0.063 0.000 0.989 340 N HN 0.216 nan 8.380 nan 0.000 0.426 341 E N 0.462 120.736 120.200 0.123 0.000 2.106 341 E HA -0.054 4.296 4.350 0.000 0.000 0.192 341 E C 2.115 178.791 176.600 0.126 0.000 0.984 341 E CA 0.411 56.882 56.400 0.118 0.000 0.806 341 E CB -0.209 29.565 29.700 0.123 0.000 0.750 341 E HN 0.111 nan 8.360 nan 0.000 0.458 342 V N 0.110 120.091 119.914 0.112 0.000 2.307 342 V HA -0.214 3.906 4.120 0.000 0.000 0.245 342 V C 2.228 178.374 176.094 0.086 0.000 1.045 342 V CA 1.364 63.712 62.300 0.080 0.000 1.024 342 V CB -0.621 31.228 31.823 0.045 0.000 0.651 342 V HN 0.124 nan 8.190 nan 0.000 0.449 343 V N -0.147 119.810 119.914 0.070 0.000 2.343 343 V HA -0.326 3.794 4.120 0.000 0.000 0.247 343 V C 2.507 178.635 176.094 0.057 0.000 1.051 343 V CA 2.101 64.434 62.300 0.054 0.000 1.036 343 V CB -0.863 30.986 31.823 0.043 0.000 0.654 343 V HN 0.566 nan 8.190 nan 0.000 0.451 344 Q N -1.329 118.508 119.800 0.061 0.000 2.050 344 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 344 Q C 2.265 178.291 176.000 0.043 0.000 0.980 344 Q CA 2.129 57.954 55.803 0.036 0.000 0.840 344 Q CB -0.303 28.450 28.738 0.023 0.000 0.898 344 Q HN 0.703 nan 8.270 nan 0.000 0.424 345 Y N 0.762 121.049 120.300 -0.022 0.000 2.181 345 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 345 Y C 2.226 178.104 175.900 -0.037 0.000 1.146 345 Y CA 1.485 59.566 58.100 -0.032 0.000 1.164 345 Y CB -0.176 38.261 38.460 -0.039 0.000 0.982 345 Y HN 0.086 nan 8.280 nan 0.000 0.515 346 M N -0.692 119.028 119.600 0.200 0.000 2.117 346 M HA -0.179 4.301 4.480 0.000 0.000 0.262 346 M C 2.259 178.585 176.300 0.042 0.000 1.065 346 M CA 2.101 57.459 55.300 0.096 0.000 1.114 346 M CB -0.240 32.384 32.600 0.040 0.000 1.361 346 M HN 0.252 nan 8.290 nan 0.000 0.408 347 A N 0.259 123.093 122.820 0.022 0.000 1.933 347 A HA -0.211 4.109 4.320 0.000 0.000 0.218 347 A C 2.187 179.751 177.584 -0.033 0.000 1.175 347 A CA 1.907 53.934 52.037 -0.017 0.000 0.628 347 A CB -0.798 18.192 19.000 -0.017 0.000 0.814 347 A HN 0.622 nan 8.150 nan 0.000 0.444 348 R N -0.322 120.158 120.500 -0.032 0.000 2.081 348 R HA -0.082 4.258 4.340 0.000 0.000 0.235 348 R C 1.914 178.188 176.300 -0.043 0.000 1.131 348 R CA 1.735 57.794 56.100 -0.069 0.000 0.960 348 R CB -0.372 29.829 30.300 -0.165 0.000 0.856 348 R HN 0.588 nan 8.270 nan 0.000 0.436 349 I N -0.186 120.390 120.570 0.011 0.000 2.252 349 I HA -0.325 3.845 4.170 0.000 0.000 0.245 349 I C 2.364 178.441 176.117 -0.067 0.000 1.102 349 I CA 0.843 62.149 61.300 0.010 0.000 1.385 349 I CB -0.259 37.778 38.000 0.062 0.000 1.064 349 I HN 0.307 nan 8.210 nan 0.000 0.414 350 C N 0.389 119.642 119.300 -0.077 0.000 2.440 350 C HA -0.113 4.347 4.460 0.000 0.000 0.278 350 C C 2.732 177.650 174.990 -0.120 0.000 1.295 350 C CA 0.442 59.387 59.018 -0.123 0.000 1.738 350 C CB -0.870 26.805 27.740 -0.108 0.000 1.987 350 C HN 0.493 nan 8.230 nan 0.000 0.492 351 L N 0.871 122.040 121.223 -0.089 0.000 2.056 351 L HA -0.124 4.216 4.340 0.000 0.000 0.207 351 L C 2.744 179.588 176.870 -0.044 0.000 1.078 351 L CA 1.889 56.684 54.840 -0.074 0.000 0.749 351 L CB -0.509 41.516 42.059 -0.057 0.000 0.901 351 L HN 0.304 nan 8.230 nan 0.000 0.433 352 E N 0.329 120.505 120.200 -0.040 0.000 2.072 352 E HA -0.196 4.154 4.350 0.000 0.000 0.191 352 E C 1.982 178.586 176.600 0.008 0.000 0.985 352 E CA 1.651 58.046 56.400 -0.010 0.000 0.801 352 E CB -0.140 29.555 29.700 -0.008 0.000 0.750 352 E HN 0.443 nan 8.360 nan 0.000 0.452 353 A N 0.581 123.349 122.820 -0.087 0.000 1.902 353 A HA -0.261 4.059 4.320 0.000 0.000 0.217 353 A C 2.260 179.815 177.584 -0.048 0.000 1.181 353 A CA 1.880 53.776 52.037 -0.235 0.000 0.623 353 A CB -0.771 17.838 19.000 -0.651 0.000 0.818 353 A HN 0.466 nan 8.150 nan 0.000 0.443 354 Q N 0.444 120.212 119.800 -0.053 0.000 2.084 354 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 354 Q C 2.198 178.263 176.000 0.107 0.000 0.978 354 Q CA 2.341 58.154 55.803 0.016 0.000 0.844 354 Q CB -0.259 28.458 28.738 -0.035 0.000 0.898 354 Q HN 0.782 nan 8.270 nan 0.000 0.426 355 S N -0.342 115.419 115.700 0.102 0.000 2.400 355 S HA -0.137 4.333 4.470 0.000 0.000 0.232 355 S C 1.857 176.580 174.600 0.205 0.000 1.025 355 S CA 1.077 59.355 58.200 0.131 0.000 0.993 355 S CB -0.313 62.942 63.200 0.091 0.000 0.808 355 S HN 0.478 nan 8.310 nan 0.000 0.478 356 A N 0.441 123.417 122.820 0.260 0.000 2.147 356 A HA 0.492 4.812 4.320 0.000 0.000 0.211 356 A C 0.937 178.761 177.584 0.401 0.000 1.160 356 A CA -0.282 51.953 52.037 0.331 0.000 0.781 356 A CB -0.271 18.921 19.000 0.321 0.000 0.842 356 A HN 0.550 nan 8.150 nan 0.000 0.475 357 L N 1.467 122.915 121.223 0.374 0.000 2.462 357 L HA 0.073 4.413 4.340 0.000 0.000 0.272 357 L C -0.209 176.722 176.870 0.100 0.000 1.166 357 L CA -0.374 54.648 54.840 0.303 0.000 0.880 357 L CB 0.372 42.593 42.059 0.270 0.000 1.142 357 L HN 0.253 nan 8.230 nan 0.000 0.473 358 N N 3.872 122.569 118.700 -0.004 0.000 2.602 358 N HA 0.058 4.798 4.740 0.000 0.000 0.238 358 N C 0.663 176.257 175.510 0.140 0.000 1.084 358 N CA -0.048 52.876 53.050 -0.209 0.000 0.952 358 N CB 0.628 38.913 38.487 -0.338 0.000 1.244 358 N HN 0.555 nan 8.380 nan 0.000 0.512 359 E N 1.477 121.785 120.200 0.179 0.000 2.338 359 E HA -0.211 4.139 4.350 0.000 0.000 0.197 359 E C 0.460 177.280 176.600 0.368 0.000 1.007 359 E CA 0.584 57.155 56.400 0.285 0.000 0.849 359 E CB 0.016 29.833 29.700 0.196 0.000 0.774 359 E HN 0.663 nan 8.360 nan 0.000 0.506 360 Y N 0.939 121.355 120.300 0.194 0.000 2.274 360 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 360 Y C 2.044 178.006 175.900 0.103 0.000 1.145 360 Y CA 0.863 58.992 58.100 0.048 0.000 1.203 360 Y CB 0.062 38.493 38.460 -0.049 0.000 0.984 360 Y HN -0.169 nan 8.280 nan 0.000 0.533 361 V N -0.464 119.567 119.914 0.196 0.000 2.295 361 V HA -0.316 3.804 4.120 0.000 0.000 0.246 361 V C 2.051 178.132 176.094 -0.021 0.000 1.049 361 V CA 2.083 64.421 62.300 0.064 0.000 1.024 361 V CB -0.900 30.940 31.823 0.028 0.000 0.648 361 V HN 0.321 nan 8.190 nan 0.000 0.447 362 F N -0.612 119.336 119.950 -0.003 0.000 2.102 362 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 362 F C 2.194 177.974 175.800 -0.033 0.000 1.105 362 F CA 2.257 60.253 58.000 -0.007 0.000 1.239 362 F CB -0.796 38.231 39.000 0.045 0.000 0.991 362 F HN 0.168 nan 8.300 nan 0.000 0.474 363 F N 1.062 121.030 119.950 0.031 0.000 2.065 363 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 363 F C 2.284 177.958 175.800 -0.210 0.000 1.112 363 F CA 2.126 60.066 58.000 -0.100 0.000 1.212 363 F CB -1.117 37.679 39.000 -0.340 0.000 0.975 363 F HN -0.013 nan 8.300 nan 0.000 0.476 364 N N -0.561 117.806 118.700 -0.554 0.000 2.043 364 N HA -0.214 4.526 4.740 0.000 0.000 0.193 364 N C 1.960 177.266 175.510 -0.340 0.000 1.037 364 N CA 1.639 54.370 53.050 -0.532 0.000 0.851 364 N CB -0.187 38.115 38.487 -0.307 0.000 1.027 364 N HN 0.280 nan 8.380 nan 0.000 0.422 365 S N 0.686 116.245 115.700 -0.235 0.000 2.370 365 S HA -0.121 4.349 4.470 0.000 0.000 0.226 365 S C 1.891 176.381 174.600 -0.183 0.000 1.033 365 S CA 0.853 58.937 58.200 -0.193 0.000 1.011 365 S CB -0.146 62.926 63.200 -0.214 0.000 0.852 365 S HN 0.245 nan 8.310 nan 0.000 0.457 366 I N 1.323 121.782 120.570 -0.185 0.000 2.353 366 I HA -0.055 4.115 4.170 0.000 0.000 0.248 366 I C 2.277 178.299 176.117 -0.158 0.000 1.119 366 I CA 1.205 62.391 61.300 -0.191 0.000 1.417 366 I CB -0.187 37.653 38.000 -0.267 0.000 1.078 366 I HN 0.110 nan 8.210 nan 0.000 0.421 367 K N 0.317 120.590 120.400 -0.212 0.000 2.057 367 K HA -0.178 4.142 4.320 0.000 0.000 0.207 367 K C 2.092 178.613 176.600 -0.131 0.000 1.049 367 K CA 1.258 57.440 56.287 -0.174 0.000 0.931 367 K CB -0.032 32.184 32.500 -0.473 0.000 0.714 367 K HN 0.286 nan 8.250 nan 0.000 0.440 368 K N 0.649 120.954 120.400 -0.157 0.000 2.057 368 K HA -0.080 4.240 4.320 0.000 0.000 0.206 368 K C 2.036 178.590 176.600 -0.076 0.000 1.050 368 K CA 1.005 57.229 56.287 -0.106 0.000 0.935 368 K CB -0.093 32.342 32.500 -0.109 0.000 0.715 368 K HN 0.080 nan 8.250 nan 0.000 0.439 369 L N 1.132 122.300 121.223 -0.092 0.000 2.362 369 L HA -0.109 4.231 4.340 0.000 0.000 0.219 369 L C 0.685 177.508 176.870 -0.078 0.000 1.134 369 L CA 0.336 55.124 54.840 -0.085 0.000 0.807 369 L CB -0.284 41.711 42.059 -0.107 0.000 0.927 369 L HN 0.168 nan 8.230 nan 0.000 0.447 370 Q N 1.267 121.035 119.800 -0.054 0.000 2.300 370 Q HA 0.010 4.350 4.340 0.000 0.000 0.280 370 Q C -0.200 175.850 176.000 0.084 0.000 1.033 370 Q CA 0.211 56.005 55.803 -0.015 0.000 0.903 370 Q CB 0.402 29.180 28.738 0.068 0.000 1.195 370 Q HN 0.280 nan 8.270 nan 0.000 0.386 371 H N 0.630 119.696 119.070 -0.007 0.000 2.615 371 H HA 0.423 4.979 4.556 0.000 0.000 0.363 371 H C -0.310 175.015 175.328 -0.005 0.000 1.148 371 H CA -0.757 55.286 56.048 -0.008 0.000 1.401 371 H CB 0.390 30.148 29.762 -0.007 0.000 1.461 371 H HN 0.475 nan 8.280 nan 0.000 0.588 372 I N 3.482 124.088 120.570 0.061 0.000 2.382 372 I HA 0.259 4.429 4.170 0.000 0.000 0.286 372 I C -1.823 174.232 176.117 -0.104 0.000 1.002 372 I CA -1.692 59.596 61.300 -0.021 0.000 1.135 372 I CB 1.363 39.362 38.000 -0.000 0.000 1.288 372 I HN 0.577 nan 8.210 nan 0.000 0.448 373 P HA 0.621 nan 4.420 nan 0.000 0.306 373 P C -0.889 176.282 177.300 -0.215 0.000 1.309 373 P CA -0.762 62.260 63.100 -0.131 0.000 0.759 373 P CB 0.645 32.281 31.700 -0.107 0.000 1.314 374 M N -2.649 116.904 119.600 -0.080 0.000 2.721 374 M HA 0.538 5.018 4.480 0.000 0.000 0.271 374 M C -0.801 175.515 176.300 0.028 0.000 1.259 374 M CA -0.911 54.408 55.300 0.033 0.000 0.835 374 M CB 1.829 34.537 32.600 0.180 0.000 1.689 374 M HN 0.297 nan 8.290 nan 0.000 0.470 375 S N 0.822 116.564 115.700 0.069 0.000 2.614 375 S HA 0.594 5.064 4.470 0.000 0.000 0.265 375 S C 1.117 175.734 174.600 0.028 0.000 1.303 375 S CA -0.092 58.131 58.200 0.038 0.000 1.000 375 S CB 1.175 64.404 63.200 0.048 0.000 0.935 375 S HN 0.975 nan 8.310 nan 0.000 0.551 376 A N 1.154 123.979 122.820 0.009 0.000 1.892 376 A HA -0.165 4.155 4.320 0.000 0.000 0.218 376 A C 1.882 179.464 177.584 -0.003 0.000 1.188 376 A CA 1.902 53.937 52.037 -0.004 0.000 0.631 376 A CB -1.209 17.781 19.000 -0.016 0.000 0.822 376 A HN 0.932 nan 8.150 nan 0.000 0.447 377 D N -0.889 119.513 120.400 0.004 0.000 2.104 377 D HA -0.165 4.475 4.640 0.000 0.000 0.194 377 D C 1.939 178.260 176.300 0.036 0.000 0.994 377 D CA 1.770 55.775 54.000 0.008 0.000 0.830 377 D CB -0.246 40.563 40.800 0.016 0.000 0.959 377 D HN 0.547 nan 8.370 nan 0.000 0.452 378 E N 1.027 121.267 120.200 0.065 0.000 2.058 378 E HA -0.132 4.218 4.350 0.000 0.000 0.194 378 E C 1.943 178.576 176.600 0.055 0.000 0.997 378 E CA 1.459 57.928 56.400 0.114 0.000 0.801 378 E CB -0.311 29.474 29.700 0.141 0.000 0.746 378 E HN 0.188 nan 8.360 nan 0.000 0.450 379 A N -0.198 122.637 122.820 0.024 0.000 1.933 379 A HA -0.125 4.195 4.320 0.000 0.000 0.218 379 A C 2.469 180.020 177.584 -0.055 0.000 1.175 379 A CA 1.565 53.592 52.037 -0.016 0.000 0.628 379 A CB -0.603 18.395 19.000 -0.004 0.000 0.814 379 A HN 0.201 nan 8.150 nan 0.000 0.444 380 V N -1.007 118.882 119.914 -0.043 0.000 2.358 380 V HA -0.275 3.845 4.120 0.000 0.000 0.246 380 V C 2.581 178.630 176.094 -0.075 0.000 1.047 380 V CA 1.943 64.212 62.300 -0.052 0.000 1.035 380 V CB -0.964 30.834 31.823 -0.043 0.000 0.658 380 V HN 0.706 nan 8.190 nan 0.000 0.452 381 C N 0.627 119.881 119.300 -0.078 0.000 2.435 381 C HA -0.095 4.365 4.460 0.000 0.000 0.279 381 C C 3.200 177.997 174.990 -0.321 0.000 1.321 381 C CA 1.225 60.187 59.018 -0.093 0.000 1.752 381 C CB -1.036 26.736 27.740 0.054 0.000 1.959 381 C HN 0.767 nan 8.230 nan 0.000 0.500 382 S N 0.550 115.911 115.700 -0.565 0.000 2.371 382 S HA -0.110 4.360 4.470 0.000 0.000 0.224 382 S C 1.770 176.255 174.600 -0.192 0.000 1.029 382 S CA 1.687 59.439 58.200 -0.747 0.000 0.978 382 S CB -0.628 62.166 63.200 -0.676 0.000 0.833 382 S HN 0.535 nan 8.310 nan 0.000 0.466 383 S N 2.251 117.876 115.700 -0.124 0.000 2.399 383 S HA 0.133 4.603 4.470 0.000 0.000 0.231 383 S C 2.280 176.855 174.600 -0.041 0.000 1.022 383 S CA 0.956 59.132 58.200 -0.040 0.000 0.983 383 S CB -0.756 62.421 63.200 -0.037 0.000 0.803 383 S HN 0.762 nan 8.310 nan 0.000 0.480 384 A N 1.050 123.830 122.820 -0.067 0.000 1.877 384 A HA -0.042 4.278 4.320 0.000 0.000 0.216 384 A C 2.278 179.820 177.584 -0.070 0.000 1.186 384 A CA 1.498 53.499 52.037 -0.060 0.000 0.620 384 A CB -0.822 18.148 19.000 -0.050 0.000 0.822 384 A HN 0.356 nan 8.150 nan 0.000 0.443 385 V N 1.065 120.935 119.914 -0.074 0.000 2.667 385 V HA -0.220 3.900 4.120 0.000 0.000 0.252 385 V C 2.343 178.332 176.094 -0.174 0.000 1.065 385 V CA 1.875 64.111 62.300 -0.108 0.000 1.083 385 V CB -1.047 30.767 31.823 -0.014 0.000 0.692 385 V HN 0.740 nan 8.190 nan 0.000 0.468 386 N N 0.277 118.939 118.700 -0.063 0.000 2.142 386 N HA -0.161 4.579 4.740 0.000 0.000 0.186 386 N C 1.937 177.467 175.510 0.034 0.000 1.023 386 N CA 1.639 54.711 53.050 0.037 0.000 0.852 386 N CB 0.066 38.669 38.487 0.192 0.000 0.998 386 N HN 0.430 nan 8.380 nan 0.000 0.424 387 S N 0.250 115.943 115.700 -0.011 0.000 2.399 387 S HA -0.071 4.399 4.470 0.000 0.000 0.231 387 S C 2.085 176.649 174.600 -0.059 0.000 1.022 387 S CA 0.638 58.817 58.200 -0.035 0.000 0.983 387 S CB -0.165 62.995 63.200 -0.066 0.000 0.803 387 S HN 0.178 nan 8.310 nan 0.000 0.480 388 V N 0.455 120.304 119.914 -0.107 0.000 2.295 388 V HA -0.200 3.920 4.120 0.000 0.000 0.246 388 V C 1.904 177.879 176.094 -0.199 0.000 1.049 388 V CA 1.700 63.889 62.300 -0.186 0.000 1.024 388 V CB -0.775 30.868 31.823 -0.300 0.000 0.648 388 V HN 0.482 nan 8.190 nan 0.000 0.447 389 Y N 0.608 120.834 120.300 -0.122 0.000 2.242 389 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 389 Y C 2.554 178.455 175.900 0.002 0.000 1.137 389 Y CA 1.609 59.681 58.100 -0.048 0.000 1.181 389 Y CB -0.291 38.151 38.460 -0.030 0.000 0.989 389 Y HN 0.345 nan 8.280 nan 0.000 0.527 390 E N -0.739 119.545 120.200 0.140 0.000 2.028 390 E HA -0.169 4.181 4.350 0.000 0.000 0.191 390 E C 1.974 178.613 176.600 0.065 0.000 0.988 390 E CA 1.903 58.358 56.400 0.093 0.000 0.799 390 E CB -0.291 29.445 29.700 0.060 0.000 0.755 390 E HN 0.487 nan 8.360 nan 0.000 0.447 391 T N -1.448 113.129 114.554 0.039 0.000 3.107 391 T HA 0.097 4.447 4.350 0.000 0.000 0.249 391 T C 0.461 175.236 174.700 0.125 0.000 1.096 391 T CA -0.214 61.938 62.100 0.087 0.000 1.012 391 T CB 0.044 68.921 68.868 0.016 0.000 0.977 391 T HN -0.023 nan 8.240 nan 0.000 0.527 392 K N 1.071 121.503 120.400 0.053 0.000 3.257 392 K HA -0.125 4.195 4.320 0.000 0.000 0.270 392 K C 0.287 176.903 176.600 0.027 0.000 0.984 392 K CA 0.466 56.766 56.287 0.021 0.000 0.739 392 K CB -2.278 30.245 32.500 0.039 0.000 1.351 392 K HN 0.755 nan 8.250 nan 0.000 0.463 393 A N 1.000 123.825 122.820 0.008 0.000 2.407 393 A HA 0.149 4.469 4.320 0.000 0.000 0.248 393 A C 0.981 178.538 177.584 -0.045 0.000 1.082 393 A CA -0.001 52.052 52.037 0.026 0.000 0.785 393 A CB 0.325 19.326 19.000 0.001 0.000 1.020 393 A HN 0.383 nan 8.150 nan 0.000 0.489 394 K N 0.314 120.699 120.400 -0.025 0.000 2.397 394 K HA 0.453 4.773 4.320 0.000 0.000 0.202 394 K C -0.074 176.471 176.600 -0.091 0.000 1.022 394 K CA 0.768 57.020 56.287 -0.059 0.000 1.141 394 K CB 0.317 32.805 32.500 -0.020 0.000 0.857 394 K HN 0.825 nan 8.250 nan 0.000 0.514 395 A N 0.731 123.503 122.820 -0.082 0.000 2.569 395 A HA 0.582 4.902 4.320 0.000 0.000 0.292 395 A C -1.706 175.841 177.584 -0.061 0.000 1.032 395 A CA -0.810 51.172 52.037 -0.092 0.000 0.669 395 A CB 1.055 20.059 19.000 0.007 0.000 1.290 395 A HN 0.056 nan 8.150 nan 0.000 0.422 396 M N 1.171 120.735 119.600 -0.061 0.000 2.457 396 M HA 0.536 5.016 4.480 0.000 0.000 0.300 396 M C -1.404 174.894 176.300 -0.002 0.000 1.141 396 M CA -0.802 54.476 55.300 -0.036 0.000 0.901 396 M CB 2.270 34.838 32.600 -0.054 0.000 1.687 396 M HN 0.445 nan 8.290 nan 0.000 0.449 397 V N 3.717 123.635 119.914 0.007 0.000 2.407 397 V HA 0.471 4.591 4.120 0.000 0.000 0.291 397 V C -0.659 175.440 176.094 0.008 0.000 1.018 397 V CA -0.696 61.614 62.300 0.016 0.000 0.842 397 V CB 1.940 33.776 31.823 0.021 0.000 0.996 397 V HN 0.621 nan 8.190 nan 0.000 0.426 398 V N 6.305 126.224 119.914 0.010 0.000 2.378 398 V HA 0.431 4.551 4.120 0.000 0.000 0.288 398 V C -0.062 176.041 176.094 0.015 0.000 1.016 398 V CA -0.581 61.731 62.300 0.020 0.000 0.840 398 V CB 1.752 33.591 31.823 0.026 0.000 0.994 398 V HN 0.612 nan 8.190 nan 0.000 0.431 399 L N 4.225 125.461 121.223 0.022 0.000 2.295 399 L HA 0.509 4.849 4.340 0.000 0.000 0.288 399 L C 0.296 177.201 176.870 0.058 0.000 1.079 399 L CA 0.403 55.240 54.840 -0.004 0.000 0.830 399 L CB 1.076 43.088 42.059 -0.078 0.000 1.200 399 L HN 0.720 nan 8.230 nan 0.000 0.438 400 S N 2.719 118.444 115.700 0.041 0.000 2.672 400 S HA 0.332 4.802 4.470 0.000 0.000 0.291 400 S C 0.389 175.019 174.600 0.050 0.000 1.145 400 S CA -0.691 57.546 58.200 0.061 0.000 1.013 400 S CB 1.274 64.505 63.200 0.052 0.000 1.017 400 S HN 0.696 nan 8.310 nan 0.000 0.487 401 N N 1.690 120.424 118.700 0.056 0.000 2.395 401 N HA -0.024 4.716 4.740 0.000 0.000 0.175 401 N C 1.499 177.039 175.510 0.050 0.000 1.029 401 N CA 1.107 54.190 53.050 0.055 0.000 0.897 401 N CB 0.242 38.760 38.487 0.052 0.000 0.991 401 N HN 0.753 nan 8.380 nan 0.000 0.441 402 T N -3.725 110.856 114.554 0.044 0.000 3.022 402 T HA 0.312 4.662 4.350 0.000 0.000 0.250 402 T C 1.463 176.180 174.700 0.029 0.000 1.060 402 T CA 0.478 62.598 62.100 0.033 0.000 1.013 402 T CB 0.708 69.594 68.868 0.029 0.000 0.982 402 T HN 0.199 nan 8.240 nan 0.000 0.508 403 G N 1.802 110.623 108.800 0.034 0.000 2.176 403 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 403 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 403 G C 0.878 175.796 174.900 0.030 0.000 0.979 403 G CA 0.509 45.627 45.100 0.030 0.000 0.641 403 G HN 0.611 nan 8.290 nan 0.000 0.530 404 R N 0.753 121.273 120.500 0.032 0.000 2.070 404 R HA -0.032 4.308 4.340 0.000 0.000 0.233 404 R C 2.698 179.020 176.300 0.037 0.000 1.137 404 R CA 2.299 58.418 56.100 0.031 0.000 0.945 404 R CB -0.442 29.875 30.300 0.029 0.000 0.845 404 R HN 0.396 nan 8.270 nan 0.000 0.430 405 S N 0.427 116.152 115.700 0.041 0.000 2.356 405 S HA -0.138 4.332 4.470 0.000 0.000 0.223 405 S C 1.999 176.631 174.600 0.053 0.000 1.032 405 S CA 1.181 59.409 58.200 0.047 0.000 1.005 405 S CB -0.270 62.958 63.200 0.047 0.000 0.867 405 S HN 0.569 nan 8.310 nan 0.000 0.449 406 A N 1.495 124.342 122.820 0.045 0.000 1.908 406 A HA -0.125 4.195 4.320 0.000 0.000 0.218 406 A C 2.111 179.723 177.584 0.045 0.000 1.181 406 A CA 1.707 53.769 52.037 0.042 0.000 0.627 406 A CB -0.486 18.534 19.000 0.033 0.000 0.818 406 A HN 0.394 nan 8.150 nan 0.000 0.445 407 R N -1.388 119.136 120.500 0.040 0.000 2.115 407 R HA -0.010 4.330 4.340 0.000 0.000 0.226 407 R C 1.948 178.275 176.300 0.044 0.000 1.100 407 R CA 1.066 57.186 56.100 0.033 0.000 0.980 407 R CB -0.263 30.051 30.300 0.023 0.000 0.875 407 R HN 0.465 nan 8.270 nan 0.000 0.445 408 L N -0.203 121.059 121.223 0.065 0.000 2.095 408 L HA -0.048 4.292 4.340 0.000 0.000 0.204 408 L C 1.818 178.802 176.870 0.190 0.000 1.080 408 L CA 1.437 56.339 54.840 0.103 0.000 0.759 408 L CB -0.251 41.875 42.059 0.111 0.000 0.914 408 L HN -0.055 nan 8.230 nan 0.000 0.439 409 V N 0.125 120.137 119.914 0.163 0.000 2.295 409 V HA -0.258 3.862 4.120 0.000 0.000 0.246 409 V C 2.778 178.985 176.094 0.188 0.000 1.049 409 V CA 1.565 63.980 62.300 0.192 0.000 1.024 409 V CB -1.321 30.561 31.823 0.097 0.000 0.648 409 V HN 0.562 nan 8.190 nan 0.000 0.447 410 A N -0.284 122.599 122.820 0.106 0.000 2.024 410 A HA -0.279 4.041 4.320 0.000 0.000 0.220 410 A C 2.319 179.939 177.584 0.060 0.000 1.164 410 A CA 2.125 54.204 52.037 0.070 0.000 0.643 410 A CB -0.530 18.492 19.000 0.037 0.000 0.806 410 A HN 0.567 nan 8.150 nan 0.000 0.451 411 K N -1.473 118.954 120.400 0.044 0.000 2.097 411 K HA -0.176 4.144 4.320 0.000 0.000 0.206 411 K C 1.363 177.907 176.600 -0.094 0.000 1.049 411 K CA 1.612 57.861 56.287 -0.065 0.000 0.933 411 K CB -0.310 32.087 32.500 -0.172 0.000 0.717 411 K HN 0.543 nan 8.250 nan 0.000 0.442 412 Y N 1.021 121.401 120.300 0.134 0.000 2.583 412 Y HA 0.096 4.646 4.550 0.000 0.000 0.293 412 Y C -0.059 176.018 175.900 0.295 0.000 1.157 412 Y CA 0.401 58.651 58.100 0.251 0.000 1.315 412 Y CB 0.228 38.880 38.460 0.320 0.000 1.021 412 Y HN -0.011 nan 8.280 nan 0.000 0.536 413 R N -0.910 119.740 120.500 0.250 0.000 2.994 413 R HA -0.148 4.192 4.340 0.000 0.000 0.267 413 R C -3.047 173.374 176.300 0.203 0.000 0.914 413 R CA 0.053 56.251 56.100 0.163 0.000 0.668 413 R CB -1.997 28.375 30.300 0.120 0.000 1.524 413 R HN 0.237 nan 8.270 nan 0.000 0.478 414 P HA 0.054 nan 4.420 nan 0.000 0.274 414 P C 0.321 177.516 177.300 -0.174 0.000 1.231 414 P CA -0.423 62.589 63.100 -0.147 0.000 0.790 414 P CB 0.470 32.067 31.700 -0.171 0.000 0.951 415 N N 0.863 119.331 118.700 -0.387 0.000 2.623 415 N HA 0.093 4.833 4.740 0.000 0.000 0.263 415 N C -0.579 174.811 175.510 -0.200 0.000 1.218 415 N CA -0.434 52.508 53.050 -0.180 0.000 0.949 415 N CB -1.132 37.299 38.487 -0.093 0.000 1.270 415 N HN 0.404 nan 8.380 nan 0.000 0.507 416 C N -3.490 115.667 119.300 -0.238 0.000 3.239 416 C HA 0.709 5.169 4.460 0.000 0.000 0.317 416 C C -3.075 171.671 174.990 -0.407 0.000 1.310 416 C CA -1.894 56.933 59.018 -0.319 0.000 1.371 416 C CB 1.244 28.815 27.740 -0.281 0.000 1.714 416 C HN 0.058 nan 8.230 nan 0.000 0.473 417 P HA 0.402 nan 4.420 nan 0.000 0.269 417 P C -0.787 176.304 177.300 -0.349 0.000 1.209 417 P CA 0.237 62.844 63.100 -0.822 0.000 0.776 417 P CB 0.305 31.061 31.700 -1.573 0.000 0.876 418 I N 2.050 122.528 120.570 -0.154 0.000 2.378 418 I HA 0.262 4.432 4.170 0.000 0.000 0.291 418 I C -0.502 175.625 176.117 0.018 0.000 0.992 418 I CA -0.884 60.389 61.300 -0.046 0.000 1.154 418 I CB 1.722 39.719 38.000 -0.005 0.000 1.315 418 I HN -0.052 nan 8.210 nan 0.000 0.448 419 V N 5.880 125.815 119.914 0.036 0.000 2.357 419 V HA 0.228 4.348 4.120 0.000 0.000 0.284 419 V C -0.257 175.836 176.094 -0.002 0.000 1.018 419 V CA -0.589 61.741 62.300 0.050 0.000 0.841 419 V CB 1.624 33.532 31.823 0.143 0.000 0.991 419 V HN 0.853 nan 8.190 nan 0.000 0.437 420 C N 6.673 125.954 119.300 -0.032 0.000 2.295 420 C HA 0.735 5.195 4.460 0.000 0.000 0.331 420 C C 0.034 175.000 174.990 -0.041 0.000 1.280 420 C CA -0.217 58.788 59.018 -0.021 0.000 1.746 420 C CB 0.352 28.091 27.740 -0.003 0.000 2.328 420 C HN 0.699 nan 8.230 nan 0.000 0.521 421 V N 7.270 127.169 119.914 -0.026 0.000 2.347 421 V HA 0.507 4.627 4.120 0.000 0.000 0.280 421 V C 0.346 176.446 176.094 0.010 0.000 1.021 421 V CA -0.018 62.270 62.300 -0.021 0.000 0.847 421 V CB 1.523 33.311 31.823 -0.059 0.000 0.990 421 V HN 1.031 nan 8.190 nan 0.000 0.444 422 T N 1.444 116.045 114.554 0.079 0.000 2.924 422 T HA 0.379 4.729 4.350 0.000 0.000 0.291 422 T C 0.933 175.763 174.700 0.217 0.000 1.045 422 T CA -0.109 62.064 62.100 0.122 0.000 1.015 422 T CB 1.798 70.749 68.868 0.138 0.000 1.103 422 T HN 0.726 nan 8.240 nan 0.000 0.496 423 T N -1.449 113.221 114.554 0.194 0.000 3.086 423 T HA 0.267 4.617 4.350 0.000 0.000 0.250 423 T C 0.571 175.506 174.700 0.392 0.000 1.074 423 T CA -0.191 62.048 62.100 0.232 0.000 0.988 423 T CB 0.069 69.011 68.868 0.124 0.000 0.988 423 T HN 0.351 nan 8.240 nan 0.000 0.530 424 R N 0.572 121.246 120.500 0.290 0.000 2.393 424 R HA 0.478 4.818 4.340 0.000 0.000 0.315 424 R C 0.160 176.472 176.300 0.020 0.000 0.952 424 R CA -0.768 55.420 56.100 0.146 0.000 0.842 424 R CB 1.384 31.724 30.300 0.065 0.000 1.163 424 R HN -0.004 nan 8.270 nan 0.000 0.450 425 L N 2.951 124.025 121.223 -0.247 0.000 2.201 425 L HA -0.112 4.228 4.340 0.000 0.000 0.212 425 L C 2.150 178.894 176.870 -0.210 0.000 1.105 425 L CA 1.808 56.380 54.840 -0.448 0.000 0.775 425 L CB -0.406 41.238 42.059 -0.692 0.000 0.913 425 L HN 0.661 nan 8.230 nan 0.000 0.440 426 Q N -1.796 117.924 119.800 -0.133 0.000 2.230 426 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 426 Q C 1.738 177.707 176.000 -0.053 0.000 0.963 426 Q CA 1.628 57.378 55.803 -0.088 0.000 0.866 426 Q CB 0.137 28.833 28.738 -0.070 0.000 0.931 426 Q HN 0.412 nan 8.270 nan 0.000 0.452 427 T N -0.496 114.040 114.554 -0.031 0.000 2.821 427 T HA -0.126 4.224 4.350 0.000 0.000 0.267 427 T C 1.787 176.482 174.700 -0.008 0.000 1.046 427 T CA 1.136 63.233 62.100 -0.004 0.000 1.139 427 T CB -0.311 68.571 68.868 0.023 0.000 0.871 427 T HN 0.425 nan 8.240 nan 0.000 0.454 428 C N 1.344 120.631 119.300 -0.021 0.000 2.425 428 C HA 0.004 4.464 4.460 0.000 0.000 0.277 428 C C 2.853 177.827 174.990 -0.028 0.000 1.280 428 C CA 0.425 59.430 59.018 -0.022 0.000 1.744 428 C CB -0.929 26.786 27.740 -0.041 0.000 1.989 428 C HN 0.534 nan 8.230 nan 0.000 0.491 429 R N 0.258 120.731 120.500 -0.045 0.000 2.073 429 R HA -0.093 4.247 4.340 0.000 0.000 0.229 429 R C 2.313 178.601 176.300 -0.020 0.000 1.120 429 R CA 1.090 57.167 56.100 -0.039 0.000 0.967 429 R CB -0.369 29.895 30.300 -0.061 0.000 0.862 429 R HN 0.653 nan 8.270 nan 0.000 0.436 430 Q N 0.592 120.381 119.800 -0.019 0.000 2.167 430 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 430 Q C 1.938 177.944 176.000 0.010 0.000 0.970 430 Q CA 0.947 56.748 55.803 -0.003 0.000 0.855 430 Q CB 0.022 28.757 28.738 -0.006 0.000 0.911 430 Q HN 0.325 nan 8.270 nan 0.000 0.438 431 L N 1.030 122.258 121.223 0.008 0.000 2.622 431 L HA -0.087 4.253 4.340 0.000 0.000 0.233 431 L C 1.240 178.121 176.870 0.019 0.000 1.156 431 L CA -0.052 54.797 54.840 0.015 0.000 0.866 431 L CB -0.198 41.869 42.059 0.015 0.000 0.980 431 L HN 0.200 nan 8.230 nan 0.000 0.448 432 N N 0.678 119.389 118.700 0.018 0.000 2.520 432 N HA -0.093 4.647 4.740 0.000 0.000 0.185 432 N C 1.532 177.058 175.510 0.027 0.000 1.068 432 N CA 0.931 53.995 53.050 0.023 0.000 0.911 432 N CB 0.028 38.527 38.487 0.020 0.000 0.961 432 N HN 0.551 nan 8.380 nan 0.000 0.446 433 I N -3.951 116.637 120.570 0.030 0.000 3.956 433 I HA 0.242 4.412 4.170 0.000 0.000 0.333 433 I C -0.297 175.825 176.117 0.008 0.000 1.302 433 I CA -0.012 61.305 61.300 0.028 0.000 1.122 433 I CB 0.156 38.186 38.000 0.050 0.000 1.013 433 I HN -0.295 nan 8.210 nan 0.000 0.405 434 T N 3.341 117.901 114.554 0.009 0.000 2.749 434 T HA 0.164 4.514 4.350 0.000 0.000 0.287 434 T C -0.105 174.596 174.700 0.001 0.000 0.970 434 T CA -0.277 61.825 62.100 0.003 0.000 0.980 434 T CB 1.205 70.080 68.868 0.011 0.000 0.924 434 T HN 0.279 nan 8.240 nan 0.000 0.456 435 Q N 2.266 122.056 119.800 -0.016 0.000 2.361 435 Q HA 0.182 4.522 4.340 0.000 0.000 0.276 435 Q C 1.059 177.059 176.000 0.002 0.000 1.022 435 Q CA 1.146 56.932 55.803 -0.028 0.000 0.898 435 Q CB 0.321 29.021 28.738 -0.063 0.000 1.246 435 Q HN 1.058 nan 8.270 nan 0.000 0.410 436 G N 2.310 111.124 108.800 0.025 0.000 2.168 436 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 436 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 436 G C -0.276 174.717 174.900 0.156 0.000 0.997 436 G CA 0.345 45.525 45.100 0.134 0.000 0.708 436 G HN 0.568 nan 8.290 nan 0.000 0.520 437 V N -0.523 119.459 119.914 0.114 0.000 2.769 437 V HA 0.765 4.885 4.120 0.000 0.000 0.312 437 V C -0.047 176.118 176.094 0.117 0.000 1.061 437 V CA -0.836 61.521 62.300 0.095 0.000 0.931 437 V CB 2.099 33.953 31.823 0.051 0.000 1.010 437 V HN 0.340 nan 8.190 nan 0.000 0.433 438 E N 1.142 121.406 120.200 0.107 0.000 2.275 438 E HA 0.550 4.900 4.350 0.000 0.000 0.270 438 E C -1.380 175.179 176.600 -0.069 0.000 0.882 438 E CA -0.467 55.988 56.400 0.091 0.000 0.758 438 E CB 2.367 32.236 29.700 0.283 0.000 1.195 438 E HN 0.663 nan 8.360 nan 0.000 0.419 439 S N 1.182 116.819 115.700 -0.104 0.000 2.565 439 S HA 0.509 4.979 4.470 0.000 0.000 0.290 439 S C -0.528 173.920 174.600 -0.253 0.000 1.150 439 S CA -0.735 57.383 58.200 -0.137 0.000 1.058 439 S CB 1.519 64.696 63.200 -0.038 0.000 1.032 439 S HN 0.237 nan 8.310 nan 0.000 0.510 440 V N 3.547 123.336 119.914 -0.208 0.000 2.407 440 V HA 0.388 4.508 4.120 0.000 0.000 0.291 440 V C -0.776 175.362 176.094 0.074 0.000 1.018 440 V CA -0.745 61.456 62.300 -0.165 0.000 0.842 440 V CB 1.019 32.700 31.823 -0.236 0.000 0.996 440 V HN 0.831 nan 8.190 nan 0.000 0.426 441 F N 6.172 126.103 119.950 -0.031 0.000 2.427 441 F HA 0.556 5.083 4.527 0.000 0.000 0.352 441 F C -0.668 175.180 175.800 0.079 0.000 1.100 441 F CA -1.352 56.658 58.000 0.017 0.000 1.191 441 F CB 0.802 39.795 39.000 -0.011 0.000 1.128 441 F HN 0.430 nan 8.300 nan 0.000 0.533 442 F N 6.694 126.252 119.950 -0.654 0.000 2.347 442 F HA 0.260 4.787 4.527 0.000 0.000 0.366 442 F C -0.110 175.074 175.800 -1.027 0.000 1.107 442 F CA -0.887 56.731 58.000 -0.637 0.000 1.058 442 F CB 0.217 39.044 39.000 -0.289 0.000 1.236 442 F HN 0.392 nan 8.300 nan 0.000 0.456 443 D N 5.221 124.772 120.400 -1.414 0.000 2.398 443 D HA 0.158 4.798 4.640 0.000 0.000 0.250 443 D C 1.029 176.908 176.300 -0.701 0.000 1.287 443 D CA 0.393 53.797 54.000 -0.994 0.000 0.992 443 D CB 1.172 41.609 40.800 -0.605 0.000 1.071 443 D HN 0.709 nan 8.370 nan 0.000 0.514 444 A N 3.599 126.172 122.820 -0.412 0.000 2.067 444 A HA -0.126 4.194 4.320 0.000 0.000 0.219 444 A C 1.630 179.085 177.584 -0.215 0.000 1.158 444 A CA 0.801 52.688 52.037 -0.250 0.000 0.661 444 A CB 0.161 19.068 19.000 -0.155 0.000 0.801 444 A HN 0.414 nan 8.150 nan 0.000 0.452 445 D N -0.665 119.636 120.400 -0.165 0.000 2.323 445 D HA 0.018 4.658 4.640 0.000 0.000 0.209 445 D C 1.494 177.738 176.300 -0.094 0.000 0.973 445 D CA 0.802 54.748 54.000 -0.090 0.000 0.874 445 D CB 0.100 40.875 40.800 -0.042 0.000 0.930 445 D HN 0.459 nan 8.370 nan 0.000 0.521 446 K N -0.298 120.005 120.400 -0.162 0.000 2.380 446 K HA 0.266 4.586 4.320 0.000 0.000 0.198 446 K C 1.405 177.882 176.600 -0.206 0.000 1.070 446 K CA 0.037 56.229 56.287 -0.158 0.000 1.040 446 K CB 1.268 33.673 32.500 -0.159 0.000 0.903 446 K HN 0.036 nan 8.250 nan 0.000 0.549 447 L N -0.421 120.627 121.223 -0.293 0.000 2.920 447 L HA 0.271 4.611 4.340 0.000 0.000 0.257 447 L C 0.525 177.297 176.870 -0.162 0.000 1.150 447 L CA -0.197 54.455 54.840 -0.314 0.000 0.959 447 L CB 1.108 42.790 42.059 -0.629 0.000 1.321 447 L HN 0.203 nan 8.230 nan 0.000 0.555 448 G N -0.509 108.250 108.800 -0.068 0.000 2.603 448 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 448 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 448 G C -0.099 174.904 174.900 0.173 0.000 1.286 448 G CA -0.460 44.692 45.100 0.087 0.000 0.871 448 G HN 0.203 nan 8.290 nan 0.000 0.568 449 H N 0.142 119.257 119.070 0.074 0.000 2.529 449 H HA 0.042 4.598 4.556 0.000 0.000 0.277 449 H C 1.285 176.674 175.328 0.102 0.000 0.999 449 H CA 0.879 56.981 56.048 0.091 0.000 1.256 449 H CB 0.287 30.077 29.762 0.048 0.000 1.402 449 H HN 0.742 nan 8.280 nan 0.000 0.566 450 D N 2.107 122.647 120.400 0.233 0.000 2.890 450 D HA -0.197 4.443 4.640 0.000 0.000 0.226 450 D C -0.001 176.333 176.300 0.057 0.000 1.207 450 D CA 0.449 54.551 54.000 0.169 0.000 0.764 450 D CB -0.815 40.043 40.800 0.097 0.000 0.948 450 D HN 0.522 nan 8.370 nan 0.000 0.404 451 E N 0.340 120.580 120.200 0.067 0.000 2.349 451 E HA 0.417 4.767 4.350 0.000 0.000 0.265 451 E C 1.519 178.110 176.600 -0.014 0.000 1.064 451 E CA 0.266 56.675 56.400 0.015 0.000 0.886 451 E CB 0.549 30.265 29.700 0.026 0.000 1.036 451 E HN 0.631 nan 8.360 nan 0.000 0.413 452 G N 2.931 111.703 108.800 -0.047 0.000 2.176 452 G HA2 -0.365 3.595 3.960 0.000 0.000 0.253 452 G HA3 -0.365 3.595 3.960 0.000 0.000 0.253 452 G C 0.491 175.332 174.900 -0.097 0.000 0.979 452 G CA 0.454 45.520 45.100 -0.057 0.000 0.641 452 G HN 0.714 nan 8.290 nan 0.000 0.530 453 K N -0.335 119.987 120.400 -0.130 0.000 3.086 453 K HA -0.284 4.036 4.320 0.000 0.000 0.288 453 K C 1.457 177.946 176.600 -0.186 0.000 1.127 453 K CA 1.878 58.051 56.287 -0.189 0.000 0.854 453 K CB -1.234 31.132 32.500 -0.223 0.000 1.213 453 K HN 0.743 nan 8.250 nan 0.000 0.456 454 E N -0.223 119.868 120.200 -0.182 0.000 2.049 454 E HA -0.241 4.109 4.350 0.000 0.000 0.198 454 E C 1.551 178.001 176.600 -0.251 0.000 1.007 454 E CA 1.958 58.216 56.400 -0.236 0.000 0.809 454 E CB -0.276 29.226 29.700 -0.330 0.000 0.749 454 E HN 0.647 nan 8.360 nan 0.000 0.450 455 H N 0.235 119.243 119.070 -0.103 0.000 2.387 455 H HA -0.005 4.551 4.556 0.000 0.000 0.299 455 H C 2.282 177.495 175.328 -0.193 0.000 1.090 455 H CA 1.281 57.291 56.048 -0.064 0.000 1.332 455 H CB 0.027 29.837 29.762 0.079 0.000 1.386 455 H HN 0.005 nan 8.280 nan 0.000 0.516 456 R N 0.017 120.289 120.500 -0.380 0.000 2.075 456 R HA -0.085 4.255 4.340 0.000 0.000 0.232 456 R C 2.251 178.436 176.300 -0.192 0.000 1.126 456 R CA 1.175 56.980 56.100 -0.492 0.000 0.963 456 R CB -0.188 29.729 30.300 -0.638 0.000 0.858 456 R HN 0.151 nan 8.270 nan 0.000 0.435 457 V N 0.926 120.751 119.914 -0.149 0.000 2.343 457 V HA -0.243 3.877 4.120 0.000 0.000 0.247 457 V C 2.409 178.488 176.094 -0.026 0.000 1.051 457 V CA 1.982 64.236 62.300 -0.076 0.000 1.036 457 V CB -0.685 31.094 31.823 -0.074 0.000 0.654 457 V HN 0.408 nan 8.190 nan 0.000 0.451 458 A N -0.020 122.787 122.820 -0.021 0.000 1.933 458 A HA -0.108 4.212 4.320 0.000 0.000 0.218 458 A C 2.423 180.046 177.584 0.065 0.000 1.175 458 A CA 2.072 54.123 52.037 0.023 0.000 0.628 458 A CB -0.729 18.290 19.000 0.031 0.000 0.814 458 A HN 0.566 nan 8.150 nan 0.000 0.444 459 A N -0.472 122.396 122.820 0.080 0.000 1.877 459 A HA 0.136 4.456 4.320 0.000 0.000 0.216 459 A C 2.424 180.082 177.584 0.124 0.000 1.186 459 A CA 1.904 54.015 52.037 0.124 0.000 0.620 459 A CB -1.391 17.712 19.000 0.170 0.000 0.822 459 A HN 0.722 nan 8.150 nan 0.000 0.443 460 G N -0.650 108.195 108.800 0.076 0.000 2.418 460 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 460 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 460 G C 1.476 176.469 174.900 0.156 0.000 1.158 460 G CA 1.269 46.426 45.100 0.095 0.000 0.771 460 G HN 0.328 nan 8.290 nan 0.000 0.545 461 V N 0.807 120.785 119.914 0.105 0.000 2.427 461 V HA -0.102 4.018 4.120 0.000 0.000 0.248 461 V C 2.632 178.788 176.094 0.104 0.000 1.051 461 V CA 2.081 64.439 62.300 0.097 0.000 1.048 461 V CB -0.130 31.727 31.823 0.057 0.000 0.666 461 V HN 0.454 nan 8.190 nan 0.000 0.456 462 E N 0.532 120.798 120.200 0.109 0.000 2.110 462 E HA -0.255 4.095 4.350 0.000 0.000 0.193 462 E C 1.898 178.562 176.600 0.108 0.000 0.988 462 E CA 1.665 58.120 56.400 0.092 0.000 0.804 462 E CB -0.491 29.269 29.700 0.100 0.000 0.745 462 E HN 0.547 nan 8.360 nan 0.000 0.458 463 F N 0.421 120.385 119.950 0.022 0.000 2.146 463 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 463 F C 2.090 177.881 175.800 -0.015 0.000 1.096 463 F CA 1.605 59.614 58.000 0.015 0.000 1.275 463 F CB -0.613 38.419 39.000 0.054 0.000 1.008 463 F HN 0.113 nan 8.300 nan 0.000 0.480 464 A N 0.392 123.327 122.820 0.191 0.000 1.902 464 A HA -0.197 4.123 4.320 0.000 0.000 0.217 464 A C 2.284 179.806 177.584 -0.104 0.000 1.181 464 A CA 1.824 53.939 52.037 0.130 0.000 0.623 464 A CB -0.681 18.463 19.000 0.240 0.000 0.818 464 A HN 0.438 nan 8.150 nan 0.000 0.443 465 K N 0.076 120.437 120.400 -0.066 0.000 2.001 465 K HA -0.129 4.191 4.320 0.000 0.000 0.208 465 K C 2.456 178.944 176.600 -0.187 0.000 1.048 465 K CA 1.684 57.914 56.287 -0.094 0.000 0.932 465 K CB -0.299 32.176 32.500 -0.042 0.000 0.715 465 K HN 0.653 nan 8.250 nan 0.000 0.437 466 S N 0.933 116.506 115.700 -0.211 0.000 2.440 466 S HA -0.078 4.392 4.470 0.000 0.000 0.238 466 S C 1.623 175.994 174.600 -0.382 0.000 1.010 466 S CA 1.059 59.113 58.200 -0.244 0.000 0.972 466 S CB -0.008 63.062 63.200 -0.217 0.000 0.774 466 S HN 0.082 nan 8.310 nan 0.000 0.501 467 K N 0.677 120.715 120.400 -0.603 0.000 2.393 467 K HA 0.262 4.582 4.320 0.000 0.000 0.193 467 K C 1.400 177.567 176.600 -0.723 0.000 1.026 467 K CA 0.599 56.392 56.287 -0.822 0.000 1.064 467 K CB -0.328 31.332 32.500 -1.401 0.000 0.833 467 K HN 0.605 nan 8.250 nan 0.000 0.521 468 G N 1.239 109.762 108.800 -0.462 0.000 2.143 468 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 468 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 468 G C 0.558 175.382 174.900 -0.127 0.000 0.991 468 G CA 0.407 45.358 45.100 -0.248 0.000 0.689 468 G HN 0.195 nan 8.290 nan 0.000 0.522 469 Y N -0.265 119.982 120.300 -0.089 0.000 2.206 469 Y HA 0.306 4.856 4.550 -0.000 0.000 0.292 469 Y C 1.919 177.777 175.900 -0.070 0.000 1.123 469 Y CA 0.692 58.737 58.100 -0.092 0.000 1.142 469 Y CB -0.478 37.915 38.460 -0.112 0.000 1.006 469 Y HN 0.721 nan 8.280 nan 0.000 0.518 470 V N -0.164 119.805 119.914 0.092 0.000 2.680 470 V HA 0.631 4.751 4.120 0.000 0.000 0.309 470 V C -0.846 175.248 176.094 -0.000 0.000 1.052 470 V CA -1.124 61.200 62.300 0.040 0.000 0.908 470 V CB 1.619 33.471 31.823 0.048 0.000 1.001 470 V HN 0.277 nan 8.190 nan 0.000 0.431 471 Q N 1.370 121.164 119.800 -0.012 0.000 2.433 471 Q HA 0.580 4.920 4.340 0.000 0.000 0.279 471 Q C -0.511 175.472 176.000 -0.028 0.000 1.105 471 Q CA -0.798 54.991 55.803 -0.024 0.000 0.815 471 Q CB 1.666 30.388 28.738 -0.027 0.000 1.403 471 Q HN 0.673 nan 8.270 nan 0.000 0.435 472 T N 1.319 115.856 114.554 -0.028 0.000 2.819 472 T HA 0.196 4.546 4.350 0.000 0.000 0.282 472 T C 1.150 175.819 174.700 -0.050 0.000 1.013 472 T CA 1.634 63.715 62.100 -0.031 0.000 1.159 472 T CB -0.207 68.645 68.868 -0.027 0.000 1.007 472 T HN 1.036 nan 8.240 nan 0.000 0.514 473 G N 3.315 112.075 108.800 -0.066 0.000 2.254 473 G HA2 -0.191 3.769 3.960 0.000 0.000 0.225 473 G HA3 -0.191 3.769 3.960 0.000 0.000 0.225 473 G C -0.061 174.724 174.900 -0.192 0.000 1.003 473 G CA -0.171 44.859 45.100 -0.116 0.000 0.622 473 G HN 0.674 nan 8.290 nan 0.000 0.507 474 D N -0.049 120.271 120.400 -0.134 0.000 2.358 474 D HA 0.534 5.174 4.640 0.000 0.000 0.244 474 D C -0.027 176.213 176.300 -0.100 0.000 1.163 474 D CA 0.131 54.044 54.000 -0.144 0.000 0.945 474 D CB 0.429 41.199 40.800 -0.050 0.000 1.152 474 D HN 0.116 nan 8.370 nan 0.000 0.451 475 Y N -0.230 120.059 120.300 -0.018 0.000 2.352 475 Y HA 0.329 4.879 4.550 0.000 0.000 0.326 475 Y C 0.286 176.171 175.900 -0.026 0.000 1.166 475 Y CA -1.101 56.987 58.100 -0.021 0.000 1.182 475 Y CB 1.491 39.936 38.460 -0.024 0.000 1.216 475 Y HN 0.219 nan 8.280 nan 0.000 0.474 476 C N 3.748 123.149 119.300 0.169 0.000 2.481 476 C HA 0.745 5.205 4.460 0.000 0.000 0.324 476 C C -1.033 173.973 174.990 0.026 0.000 1.170 476 C CA -0.697 58.363 59.018 0.069 0.000 1.361 476 C CB -0.336 27.441 27.740 0.061 0.000 1.977 476 C HN 0.589 nan 8.230 nan 0.000 0.459 477 V N 7.100 127.009 119.914 -0.010 0.000 2.406 477 V HA 0.405 4.525 4.120 0.000 0.000 0.272 477 V C 0.204 176.286 176.094 -0.020 0.000 1.043 477 V CA -0.111 62.169 62.300 -0.033 0.000 0.915 477 V CB 1.261 33.049 31.823 -0.057 0.000 0.988 477 V HN 0.727 nan 8.190 nan 0.000 0.466 478 V N 6.814 126.718 119.914 -0.016 0.000 2.547 478 V HA 0.601 4.721 4.120 0.000 0.000 0.299 478 V C -0.108 175.986 176.094 0.001 0.000 1.040 478 V CA -0.529 61.768 62.300 -0.005 0.000 0.913 478 V CB 1.898 33.718 31.823 -0.006 0.000 0.992 478 V HN 0.759 nan 8.190 nan 0.000 0.449 479 I N 2.570 123.151 120.570 0.018 0.000 2.994 479 I HA 0.692 4.862 4.170 0.000 0.000 0.306 479 I C -1.796 174.381 176.117 0.099 0.000 1.195 479 I CA -0.628 60.694 61.300 0.036 0.000 1.001 479 I CB 2.603 40.611 38.000 0.015 0.000 1.244 479 I HN 0.954 nan 8.210 nan 0.000 0.437 480 H N 5.372 124.432 119.070 -0.018 0.000 3.128 480 H HA 0.816 5.372 4.556 -0.000 0.000 0.336 480 H C -1.966 173.358 175.328 -0.007 0.000 1.026 480 H CA -0.002 56.037 56.048 -0.015 0.000 1.376 480 H CB 1.512 31.260 29.762 -0.024 0.000 1.882 480 H HN 0.816 nan 8.280 nan 0.000 0.479 490 N N 1.234 119.858 118.700 -0.127 0.000 2.402 490 N HA 0.820 5.560 4.740 0.000 0.000 0.294 490 N C -0.579 174.890 175.510 -0.068 0.000 1.203 490 N CA -0.308 52.657 53.050 -0.141 0.000 0.838 490 N CB 1.764 40.202 38.487 -0.082 0.000 1.306 490 N HN 0.787 nan 8.380 nan 0.000 0.510 491 Q N -0.017 119.755 119.800 -0.048 0.000 2.616 491 Q HA 0.325 4.665 4.340 0.000 0.000 0.254 491 Q C -1.963 174.042 176.000 0.009 0.000 0.975 491 Q CA -0.372 55.438 55.803 0.011 0.000 0.976 491 Q CB 1.122 29.912 28.738 0.085 0.000 1.594 491 Q HN 0.650 nan 8.270 nan 0.000 0.425 492 T N 3.363 117.915 114.554 -0.003 0.000 2.952 492 T HA 0.642 4.992 4.350 0.000 0.000 0.305 492 T C -1.126 173.561 174.700 -0.022 0.000 1.064 492 T CA -0.700 61.392 62.100 -0.014 0.000 1.008 492 T CB 1.395 70.247 68.868 -0.028 0.000 1.078 492 T HN 0.464 nan 8.240 nan 0.000 0.459 493 R N 1.553 122.037 120.500 -0.026 0.000 2.771 493 R HA 0.648 4.988 4.340 0.000 0.000 0.274 493 R C -1.045 175.222 176.300 -0.055 0.000 0.987 493 R CA -0.957 55.121 56.100 -0.037 0.000 0.908 493 R CB 2.267 32.553 30.300 -0.023 0.000 1.213 493 R HN 0.520 nan 8.270 nan 0.000 0.468 494 I N 3.375 123.895 120.570 -0.083 0.000 2.502 494 I HA 0.243 4.413 4.170 0.000 0.000 0.276 494 I C -0.353 175.714 176.117 -0.084 0.000 1.057 494 I CA -0.391 60.828 61.300 -0.135 0.000 1.163 494 I CB 1.048 38.889 38.000 -0.264 0.000 1.288 494 I HN 0.308 nan 8.210 nan 0.000 0.479 495 L N 5.565 126.790 121.223 0.003 0.000 2.319 495 L HA 0.247 4.588 4.340 0.000 0.000 0.280 495 L C -0.134 176.844 176.870 0.181 0.000 1.099 495 L CA -0.621 54.258 54.840 0.064 0.000 0.828 495 L CB 1.342 43.426 42.059 0.041 0.000 1.150 495 L HN 0.418 nan 8.230 nan 0.000 0.442 496 L N 5.592 126.936 121.223 0.201 0.000 2.313 496 L HA 0.222 4.562 4.340 0.000 0.000 0.282 496 L C -0.013 176.909 176.870 0.087 0.000 1.092 496 L CA 0.205 55.175 54.840 0.218 0.000 0.831 496 L CB 1.136 43.298 42.059 0.172 0.000 1.159 496 L HN 0.210 nan 8.230 nan 0.000 0.442 497 V N 5.665 125.610 119.914 0.052 0.000 2.715 497 V HA 0.180 4.300 4.120 0.000 0.000 0.299 497 V C 0.639 176.734 176.094 0.002 0.000 1.054 497 V CA -0.333 61.981 62.300 0.023 0.000 1.077 497 V CB 0.774 32.605 31.823 0.014 0.000 0.972 497 V HN 0.822 nan 8.190 nan 0.000 0.484 498 E N 0.000 120.203 120.200 0.005 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 498 E CB 0.000 29.701 29.700 0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440