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 3hqp_1_G 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 ADHKVKGYAN 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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 Q N 0.724 120.512 119.800 -0.019 0.000 2.135 2 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 2 Q C 1.623 177.637 176.000 0.023 0.000 0.981 2 Q CA 2.242 58.040 55.803 -0.008 0.000 0.856 2 Q CB -0.468 28.236 28.738 -0.056 0.000 0.902 2 Q HN 0.724 nan 8.270 nan 0.000 0.425 3 L N -0.527 120.697 121.223 0.001 0.000 2.027 3 L HA -0.108 4.232 4.340 0.000 0.000 0.206 3 L C 2.283 179.158 176.870 0.008 0.000 1.074 3 L CA 1.228 56.066 54.840 -0.005 0.000 0.745 3 L CB -0.564 41.486 42.059 -0.014 0.000 0.898 3 L HN 0.426 nan 8.230 nan 0.000 0.433 4 A N -1.002 121.833 122.820 0.025 0.000 1.902 4 A HA -0.336 3.984 4.320 0.000 0.000 0.217 4 A C 2.044 179.657 177.584 0.049 0.000 1.181 4 A CA 2.036 54.091 52.037 0.031 0.000 0.623 4 A CB -0.928 18.095 19.000 0.038 0.000 0.818 4 A HN 0.644 nan 8.150 nan 0.000 0.443 5 H N 0.546 119.606 119.070 -0.016 0.000 2.353 5 H HA -0.091 4.465 4.556 0.000 0.000 0.300 5 H C 1.870 177.186 175.328 -0.021 0.000 1.090 5 H CA 1.950 57.992 56.048 -0.009 0.000 1.327 5 H CB -0.155 29.601 29.762 -0.010 0.000 1.383 5 H HN 0.401 nan 8.280 nan 0.000 0.508 6 N N 0.298 118.946 118.700 -0.088 0.000 2.258 6 N HA -0.130 4.610 4.740 0.000 0.000 0.187 6 N C 1.776 177.200 175.510 -0.144 0.000 1.012 6 N CA 1.207 54.173 53.050 -0.140 0.000 0.870 6 N CB -0.199 38.244 38.487 -0.073 0.000 0.977 6 N HN 0.457 nan 8.380 nan 0.000 0.434 7 L N 0.145 121.306 121.223 -0.105 0.000 2.395 7 L HA -0.003 4.337 4.340 0.000 0.000 0.218 7 L C 2.043 178.859 176.870 -0.090 0.000 1.130 7 L CA 1.073 55.867 54.840 -0.076 0.000 0.826 7 L CB -0.543 41.492 42.059 -0.041 0.000 0.941 7 L HN 0.243 nan 8.230 nan 0.000 0.451 8 T N -2.801 111.668 114.554 -0.141 0.000 3.065 8 T HA 0.176 4.526 4.350 0.000 0.000 0.252 8 T C 0.839 175.450 174.700 -0.149 0.000 1.099 8 T CA -0.202 61.824 62.100 -0.124 0.000 1.063 8 T CB -0.162 68.644 68.868 -0.104 0.000 0.948 8 T HN 0.031 nan 8.240 nan 0.000 0.506 9 L N 1.732 122.832 121.223 -0.206 0.000 2.473 9 L HA 0.475 4.815 4.340 0.000 0.000 0.268 9 L C 0.506 177.308 176.870 -0.114 0.000 1.215 9 L CA -0.400 54.341 54.840 -0.165 0.000 0.823 9 L CB 0.816 42.774 42.059 -0.168 0.000 1.099 9 L HN 0.190 nan 8.230 nan 0.000 0.483 10 S N 0.080 115.720 115.700 -0.100 0.000 2.540 10 S HA 0.454 4.924 4.470 0.000 0.000 0.275 10 S C 0.294 174.785 174.600 -0.181 0.000 1.123 10 S CA -0.788 57.329 58.200 -0.138 0.000 0.907 10 S CB 1.563 64.731 63.200 -0.053 0.000 1.081 10 S HN 0.529 nan 8.310 nan 0.000 0.476 11 I N 0.571 120.911 120.570 -0.384 0.000 3.228 11 I HA 0.341 4.511 4.170 0.000 0.000 0.279 11 I C 0.645 176.612 176.117 -0.251 0.000 1.221 11 I CA 0.579 61.667 61.300 -0.353 0.000 1.458 11 I CB -0.181 37.563 38.000 -0.426 0.000 1.105 11 I HN 0.469 nan 8.210 nan 0.000 0.445 12 F N 1.358 121.316 119.950 0.012 0.000 2.780 12 F HA 0.225 4.752 4.527 0.000 0.000 0.299 12 F C 0.770 176.577 175.800 0.012 0.000 1.146 12 F CA -0.513 57.493 58.000 0.011 0.000 1.428 12 F CB -1.006 37.999 39.000 0.008 0.000 1.115 12 F HN 0.009 nan 8.300 nan 0.000 0.583 13 D N 1.558 122.032 120.400 0.122 0.000 2.341 13 D HA 0.174 4.814 4.640 0.000 0.000 0.245 13 D C -1.969 174.372 176.300 0.069 0.000 1.106 13 D CA -1.220 52.833 54.000 0.089 0.000 0.905 13 D CB 0.630 41.464 40.800 0.057 0.000 1.202 13 D HN -0.027 nan 8.370 nan 0.000 0.426 14 P HA 0.031 nan 4.420 nan 0.000 0.268 14 P C -0.265 177.060 177.300 0.042 0.000 1.205 14 P CA -0.435 62.695 63.100 0.050 0.000 0.771 14 P CB 0.515 32.244 31.700 0.049 0.000 0.858 15 V N -0.297 119.636 119.914 0.031 0.000 3.214 15 V HA 0.692 4.812 4.120 0.000 0.000 0.306 15 V C 0.396 176.505 176.094 0.025 0.000 1.078 15 V CA -1.119 61.192 62.300 0.018 0.000 1.077 15 V CB 0.164 31.986 31.823 -0.001 0.000 1.121 15 V HN 0.675 nan 8.190 nan 0.000 0.468 16 A N 1.788 124.607 122.820 -0.002 0.000 2.406 16 A HA 0.233 4.553 4.320 0.000 0.000 0.243 16 A C 1.150 178.781 177.584 0.078 0.000 1.082 16 A CA 0.171 52.222 52.037 0.024 0.000 0.786 16 A CB -0.408 18.510 19.000 -0.137 0.000 1.029 16 A HN 1.101 nan 8.150 nan 0.000 0.495 17 N N -0.314 118.515 118.700 0.215 0.000 2.461 17 N HA 0.051 4.791 4.740 0.000 0.000 0.188 17 N C -0.397 175.349 175.510 0.392 0.000 1.134 17 N CA 0.406 53.614 53.050 0.264 0.000 0.878 17 N CB -0.093 38.564 38.487 0.283 0.000 0.972 17 N HN 0.760 nan 8.380 nan 0.000 0.456 18 Y N -1.592 118.776 120.300 0.113 0.000 2.504 18 Y HA 0.496 5.046 4.550 0.000 0.000 0.344 18 Y C -0.983 174.941 175.900 0.041 0.000 1.023 18 Y CA -1.575 56.582 58.100 0.094 0.000 1.020 18 Y CB 1.269 39.728 38.460 -0.002 0.000 1.282 18 Y HN -0.264 nan 8.280 nan 0.000 0.454 19 R N 2.759 123.249 120.500 -0.017 0.000 2.207 19 R HA 0.642 4.982 4.340 0.000 0.000 0.334 19 R C 0.253 176.526 176.300 -0.045 0.000 1.013 19 R CA 0.324 56.360 56.100 -0.107 0.000 0.858 19 R CB 1.395 31.681 30.300 -0.022 0.000 1.094 19 R HN 1.081 nan 8.270 nan 0.000 0.457 20 A N 4.314 127.048 122.820 -0.143 0.000 1.897 20 A HA 0.102 4.423 4.320 0.000 0.000 0.215 20 A C 0.927 178.511 177.584 0.000 0.000 1.181 20 A CA 1.089 53.118 52.037 -0.012 0.000 0.620 20 A CB -0.180 18.791 19.000 -0.049 0.000 0.821 20 A HN 0.745 nan 8.150 nan 0.000 0.443 21 A N 0.331 123.130 122.820 -0.035 0.000 2.386 21 A HA 0.540 4.860 4.320 0.000 0.000 0.248 21 A C 0.239 177.825 177.584 0.004 0.000 1.082 21 A CA -0.379 51.645 52.037 -0.021 0.000 0.789 21 A CB 0.215 19.188 19.000 -0.044 0.000 1.025 21 A HN 0.404 nan 8.150 nan 0.000 0.490 22 R N 0.834 121.343 120.500 0.014 0.000 2.589 22 R HA 0.543 4.883 4.340 0.000 0.000 0.293 22 R C -1.214 175.104 176.300 0.030 0.000 0.963 22 R CA -0.418 55.701 56.100 0.032 0.000 0.905 22 R CB 1.371 31.697 30.300 0.043 0.000 1.144 22 R HN 0.671 nan 8.270 nan 0.000 0.459 23 I N 3.970 124.564 120.570 0.040 0.000 2.339 23 I HA 0.374 4.544 4.170 0.000 0.000 0.290 23 I C 0.178 176.330 176.117 0.058 0.000 0.994 23 I CA -0.523 60.802 61.300 0.041 0.000 1.191 23 I CB 1.301 39.323 38.000 0.038 0.000 1.343 23 I HN 0.311 nan 8.210 nan 0.000 0.458 24 I N 5.639 126.246 120.570 0.063 0.000 2.336 24 I HA 0.334 4.504 4.170 0.000 0.000 0.292 24 I C -0.609 175.560 176.117 0.086 0.000 0.991 24 I CA -0.387 60.970 61.300 0.095 0.000 1.227 24 I CB 1.261 39.335 38.000 0.124 0.000 1.366 24 I HN 0.524 nan 8.210 nan 0.000 0.466 25 C N 3.819 123.176 119.300 0.096 0.000 2.345 25 C HA 0.456 4.916 4.460 0.000 0.000 0.323 25 C C 0.776 175.832 174.990 0.109 0.000 1.276 25 C CA -0.722 58.347 59.018 0.086 0.000 1.543 25 C CB 0.884 28.666 27.740 0.069 0.000 2.211 25 C HN 0.801 nan 8.230 nan 0.000 0.493 26 T N 1.850 116.471 114.554 0.111 0.000 2.884 26 T HA 0.520 4.870 4.350 0.000 0.000 0.298 26 T C -0.242 174.527 174.700 0.115 0.000 0.998 26 T CA -0.303 61.879 62.100 0.136 0.000 1.124 26 T CB 0.298 69.251 68.868 0.140 0.000 0.931 26 T HN 0.414 nan 8.240 nan 0.000 0.531 27 I N 3.593 124.245 120.570 0.136 0.000 2.321 27 I HA 0.586 4.756 4.170 0.000 0.000 0.291 27 I C 0.917 177.122 176.117 0.146 0.000 0.998 27 I CA -0.243 61.124 61.300 0.113 0.000 1.227 27 I CB 0.525 38.579 38.000 0.090 0.000 1.368 27 I HN 1.031 nan 8.210 nan 0.000 0.466 28 G N 6.820 115.692 108.800 0.119 0.000 3.243 28 G HA2 0.518 4.478 3.960 0.000 0.000 0.248 28 G HA3 0.518 4.478 3.960 0.000 0.000 0.248 28 G C -2.356 172.637 174.900 0.154 0.000 1.267 28 G CA -0.625 44.569 45.100 0.157 0.000 0.906 28 G HN 0.284 nan 8.290 nan 0.000 0.592 29 P HA -0.056 nan 4.420 nan 0.000 0.217 29 P C 1.866 179.195 177.300 0.049 0.000 1.148 29 P CA 1.636 64.802 63.100 0.109 0.000 0.828 29 P CB 0.217 31.942 31.700 0.043 0.000 0.783 30 S N -1.844 113.871 115.700 0.026 0.000 2.461 30 S HA -0.032 4.438 4.470 0.000 0.000 0.228 30 S C 1.458 176.062 174.600 0.005 0.000 1.005 30 S CA 1.606 59.807 58.200 0.002 0.000 0.942 30 S CB -0.621 62.570 63.200 -0.015 0.000 0.776 30 S HN 0.373 nan 8.310 nan 0.000 0.514 31 T N -2.148 112.417 114.554 0.018 0.000 3.087 31 T HA 0.269 4.619 4.350 0.000 0.000 0.283 31 T C 1.188 175.891 174.700 0.004 0.000 0.956 31 T CA -0.343 61.766 62.100 0.014 0.000 0.894 31 T CB 0.046 68.929 68.868 0.026 0.000 1.160 31 T HN 0.134 nan 8.240 nan 0.000 0.532 32 Q N 2.367 122.162 119.800 -0.009 0.000 2.167 32 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 32 Q C 0.931 176.900 176.000 -0.051 0.000 0.970 32 Q CA 0.875 56.645 55.803 -0.055 0.000 0.855 32 Q CB -0.084 28.576 28.738 -0.130 0.000 0.911 32 Q HN 0.720 nan 8.270 nan 0.000 0.438 33 S N -0.693 114.988 115.700 -0.031 0.000 2.563 33 S HA -0.040 4.430 4.470 0.000 0.000 0.284 33 S C 1.024 175.613 174.600 -0.018 0.000 1.331 33 S CA -0.168 58.017 58.200 -0.025 0.000 1.047 33 S CB 1.447 64.638 63.200 -0.015 0.000 0.859 33 S HN 0.184 nan 8.310 nan 0.000 0.514 34 V N 1.324 121.228 119.914 -0.017 0.000 2.594 34 V HA -0.106 4.015 4.120 0.000 0.000 0.253 34 V C 2.420 178.511 176.094 -0.005 0.000 1.069 34 V CA 2.472 64.765 62.300 -0.012 0.000 1.082 34 V CB -0.752 31.064 31.823 -0.012 0.000 0.680 34 V HN 1.020 nan 8.190 nan 0.000 0.469 35 E N -0.055 120.142 120.200 -0.004 0.000 2.170 35 E HA 0.067 4.417 4.350 0.000 0.000 0.191 35 E C 2.084 178.686 176.600 0.003 0.000 0.981 35 E CA 1.145 57.544 56.400 -0.001 0.000 0.830 35 E CB -0.286 29.413 29.700 -0.001 0.000 0.775 35 E HN 0.634 nan 8.360 nan 0.000 0.470 36 A N 0.095 122.915 122.820 0.001 0.000 1.968 36 A HA -0.063 4.257 4.320 0.000 0.000 0.217 36 A C 2.062 179.652 177.584 0.011 0.000 1.169 36 A CA 0.823 52.864 52.037 0.005 0.000 0.638 36 A CB -0.464 18.537 19.000 0.002 0.000 0.812 36 A HN 0.288 nan 8.150 nan 0.000 0.446 37 L N -0.653 120.575 121.223 0.009 0.000 2.072 37 L HA -0.137 4.203 4.340 0.000 0.000 0.205 37 L C 2.526 179.406 176.870 0.016 0.000 1.079 37 L CA 1.340 56.188 54.840 0.014 0.000 0.752 37 L CB -0.311 41.753 42.059 0.009 0.000 0.906 37 L HN 0.287 nan 8.230 nan 0.000 0.436 38 K N -0.100 120.307 120.400 0.012 0.000 2.103 38 K HA -0.141 4.179 4.320 0.000 0.000 0.207 38 K C 2.099 178.709 176.600 0.017 0.000 1.048 38 K CA 1.384 57.679 56.287 0.013 0.000 0.930 38 K CB -0.469 32.036 32.500 0.009 0.000 0.716 38 K HN 0.428 nan 8.250 nan 0.000 0.444 39 G N 1.234 110.045 108.800 0.017 0.000 2.402 39 G HA2 -0.220 3.741 3.960 0.000 0.000 0.216 39 G HA3 -0.220 3.741 3.960 0.000 0.000 0.216 39 G C 1.428 176.344 174.900 0.027 0.000 1.162 39 G CA 0.388 45.501 45.100 0.021 0.000 0.777 39 G HN 0.055 nan 8.290 nan 0.000 0.539 40 L N 0.588 121.827 121.223 0.028 0.000 2.046 40 L HA 0.065 4.405 4.340 0.000 0.000 0.208 40 L C 2.827 179.718 176.870 0.035 0.000 1.077 40 L CA 1.117 55.977 54.840 0.034 0.000 0.747 40 L CB -0.472 41.608 42.059 0.035 0.000 0.896 40 L HN 0.222 nan 8.230 nan 0.000 0.432 41 I N -1.232 119.357 120.570 0.032 0.000 2.142 41 I HA -0.347 3.823 4.170 0.000 0.000 0.240 41 I C 2.430 178.567 176.117 0.035 0.000 1.078 41 I CA 1.292 62.612 61.300 0.034 0.000 1.343 41 I CB -0.405 37.613 38.000 0.030 0.000 1.046 41 I HN 0.356 nan 8.210 nan 0.000 0.405 42 Q N 0.035 119.853 119.800 0.029 0.000 2.291 42 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 42 Q C 2.380 178.396 176.000 0.026 0.000 0.976 42 Q CA 1.381 57.200 55.803 0.027 0.000 0.875 42 Q CB -0.077 28.674 28.738 0.021 0.000 0.927 42 Q HN 0.469 nan 8.270 nan 0.000 0.450 43 S N -0.974 114.743 115.700 0.029 0.000 2.387 43 S HA 0.012 4.482 4.470 0.000 0.000 0.226 43 S C 1.326 175.944 174.600 0.030 0.000 1.026 43 S CA 1.150 59.367 58.200 0.028 0.000 0.972 43 S CB 0.365 63.586 63.200 0.036 0.000 0.814 43 S HN 0.629 nan 8.310 nan 0.000 0.477 44 G N 0.313 109.135 108.800 0.036 0.000 3.268 44 G HA2 -0.050 3.910 3.960 0.000 0.000 0.220 44 G HA3 -0.050 3.910 3.960 0.000 0.000 0.220 44 G C -0.069 174.858 174.900 0.045 0.000 0.942 44 G CA -0.525 44.599 45.100 0.040 0.000 0.918 44 G HN 0.308 nan 8.290 nan 0.000 0.658 45 M N 1.453 121.081 119.600 0.046 0.000 2.239 45 M HA 0.488 4.968 4.480 0.000 0.000 0.348 45 M C 1.001 177.333 176.300 0.053 0.000 1.239 45 M CA 0.635 55.965 55.300 0.051 0.000 1.114 45 M CB 1.038 33.668 32.600 0.049 0.000 1.641 45 M HN -0.015 nan 8.290 nan 0.000 0.453 46 S N 2.832 118.567 115.700 0.059 0.000 2.575 46 S HA 0.257 4.727 4.470 0.000 0.000 0.230 46 S C -0.328 174.310 174.600 0.063 0.000 1.062 46 S CA -0.314 57.922 58.200 0.060 0.000 0.913 46 S CB 0.771 64.009 63.200 0.063 0.000 0.837 46 S HN 0.622 nan 8.310 nan 0.000 0.487 47 V N 1.364 121.324 119.914 0.076 0.000 2.841 47 V HA 0.810 4.930 4.120 0.000 0.000 0.310 47 V C -0.878 175.274 176.094 0.097 0.000 1.090 47 V CA -1.108 61.246 62.300 0.090 0.000 0.930 47 V CB 1.649 33.553 31.823 0.134 0.000 1.014 47 V HN 0.246 nan 8.190 nan 0.000 0.425 48 A N 3.901 126.772 122.820 0.085 0.000 2.288 48 A HA 0.814 5.134 4.320 0.000 0.000 0.320 48 A C -0.255 177.400 177.584 0.118 0.000 1.217 48 A CA -0.603 51.491 52.037 0.095 0.000 0.840 48 A CB 0.785 19.827 19.000 0.070 0.000 1.179 48 A HN 0.848 nan 8.150 nan 0.000 0.504 49 R N 2.804 123.405 120.500 0.169 0.000 2.407 49 R HA 0.712 5.052 4.340 0.000 0.000 0.303 49 R C -1.095 175.338 176.300 0.221 0.000 0.981 49 R CA -0.418 55.816 56.100 0.223 0.000 0.905 49 R CB 0.891 31.396 30.300 0.342 0.000 1.099 49 R HN 0.781 nan 8.270 nan 0.000 0.459 50 M N 3.359 123.101 119.600 0.236 0.000 2.190 50 M HA 0.267 4.747 4.480 0.000 0.000 0.312 50 M C -0.726 175.754 176.300 0.299 0.000 0.990 50 M CA -0.942 54.532 55.300 0.289 0.000 0.927 50 M CB 1.976 34.745 32.600 0.281 0.000 1.571 50 M HN 0.390 nan 8.290 nan 0.000 0.427 51 N N 2.148 121.059 118.700 0.352 0.000 2.439 51 N HA 0.282 5.022 4.740 0.000 0.000 0.249 51 N C -0.596 175.083 175.510 0.283 0.000 1.003 51 N CA -0.229 53.027 53.050 0.343 0.000 0.942 51 N CB 0.438 39.150 38.487 0.375 0.000 1.115 51 N HN 0.515 nan 8.380 nan 0.000 0.505 52 F N 1.151 121.106 119.950 0.007 0.000 2.754 52 F HA 0.083 4.610 4.527 -0.000 0.000 0.303 52 F C 1.903 177.706 175.800 0.005 0.000 1.196 52 F CA 0.167 58.150 58.000 -0.027 0.000 1.416 52 F CB -0.034 38.900 39.000 -0.109 0.000 1.092 52 F HN 0.443 nan 8.300 nan 0.000 0.541 53 S N -2.030 113.714 115.700 0.074 0.000 2.470 53 S HA -0.002 4.468 4.470 0.000 0.000 0.225 53 S C 0.073 174.441 174.600 -0.388 0.000 1.006 53 S CA 0.410 58.499 58.200 -0.185 0.000 0.934 53 S CB -0.274 62.730 63.200 -0.328 0.000 0.778 53 S HN 0.365 nan 8.310 nan 0.000 0.517 54 H N 0.021 119.138 119.070 0.079 0.000 2.547 54 H HA 0.585 5.141 4.556 0.000 0.000 0.342 54 H C 0.782 176.040 175.328 -0.117 0.000 1.048 54 H CA 0.119 56.155 56.048 -0.020 0.000 1.204 54 H CB 1.144 30.884 29.762 -0.036 0.000 1.493 54 H HN 0.271 nan 8.280 nan 0.000 0.511 55 G N 1.750 110.497 108.800 -0.089 0.000 2.598 55 G HA2 -0.101 3.859 3.960 0.000 0.000 0.244 55 G HA3 -0.101 3.859 3.960 0.000 0.000 0.244 55 G C -0.119 174.676 174.900 -0.175 0.000 1.302 55 G CA -0.038 44.929 45.100 -0.222 0.000 0.903 55 G HN 1.161 nan 8.290 nan 0.000 0.575 56 S N -3.255 112.317 115.700 -0.214 0.000 2.973 56 S HA 0.669 5.139 4.470 0.000 0.000 0.317 56 S C 0.888 175.334 174.600 -0.257 0.000 1.196 56 S CA 0.372 58.406 58.200 -0.277 0.000 0.894 56 S CB 0.987 64.055 63.200 -0.220 0.000 1.292 56 S HN 0.928 nan 8.310 nan 0.000 0.614 57 H N 0.497 119.489 119.070 -0.130 0.000 2.421 57 H HA 0.084 4.640 4.556 0.000 0.000 0.298 57 H C 1.859 177.115 175.328 -0.120 0.000 1.087 57 H CA 1.810 57.658 56.048 -0.333 0.000 1.330 57 H CB -0.124 29.230 29.762 -0.680 0.000 1.388 57 H HN 0.764 nan 8.280 nan 0.000 0.526 58 E N 0.306 120.541 120.200 0.058 0.000 2.072 58 E HA -0.171 4.179 4.350 0.000 0.000 0.190 58 E C 1.984 178.629 176.600 0.075 0.000 0.982 58 E CA 0.414 56.866 56.400 0.087 0.000 0.803 58 E CB -0.043 29.697 29.700 0.067 0.000 0.755 58 E HN 0.372 nan 8.360 nan 0.000 0.453 59 Y N 0.546 120.779 120.300 -0.112 0.000 2.163 59 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 59 Y C 2.168 177.959 175.900 -0.182 0.000 1.136 59 Y CA 1.950 59.938 58.100 -0.187 0.000 1.147 59 Y CB -0.104 38.164 38.460 -0.319 0.000 0.987 59 Y HN 0.187 nan 8.280 nan 0.000 0.509 60 H N -0.684 118.391 119.070 0.008 0.000 2.491 60 H HA -0.128 4.428 4.556 0.000 0.000 0.290 60 H C 2.004 177.395 175.328 0.105 0.000 1.050 60 H CA 1.480 57.519 56.048 -0.015 0.000 1.309 60 H CB -0.119 29.557 29.762 -0.143 0.000 1.392 60 H HN 0.398 nan 8.280 nan 0.000 0.554 61 Q N 0.865 120.826 119.800 0.268 0.000 2.084 61 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 61 Q C 2.010 178.063 176.000 0.090 0.000 0.978 61 Q CA 2.095 58.057 55.803 0.266 0.000 0.844 61 Q CB -0.277 28.631 28.738 0.283 0.000 0.898 61 Q HN 0.334 nan 8.270 nan 0.000 0.426 62 T N -0.416 114.125 114.554 -0.021 0.000 2.833 62 T HA -0.108 4.242 4.350 0.000 0.000 0.269 62 T C 1.687 176.334 174.700 -0.089 0.000 1.054 62 T CA 1.539 63.590 62.100 -0.082 0.000 1.135 62 T CB -0.548 68.219 68.868 -0.167 0.000 0.869 62 T HN 0.371 nan 8.240 nan 0.000 0.466 63 T N 2.616 117.107 114.554 -0.105 0.000 2.622 63 T HA -0.024 4.326 4.350 0.000 0.000 0.266 63 T C 2.003 176.708 174.700 0.009 0.000 1.047 63 T CA 1.175 63.246 62.100 -0.049 0.000 1.159 63 T CB -0.543 68.328 68.868 0.005 0.000 0.863 63 T HN 0.346 nan 8.240 nan 0.000 0.422 64 I N 1.806 122.406 120.570 0.050 0.000 2.194 64 I HA -0.267 3.903 4.170 0.000 0.000 0.246 64 I C 2.389 178.512 176.117 0.010 0.000 1.093 64 I CA 1.159 62.482 61.300 0.039 0.000 1.355 64 I CB -0.553 37.478 38.000 0.052 0.000 1.046 64 I HN 0.188 nan 8.210 nan 0.000 0.413 65 N N 1.096 119.801 118.700 0.007 0.000 2.080 65 N HA -0.148 4.592 4.740 0.000 0.000 0.189 65 N C 1.615 177.118 175.510 -0.012 0.000 1.036 65 N CA 1.475 54.523 53.050 -0.004 0.000 0.846 65 N CB -0.695 37.791 38.487 -0.002 0.000 1.015 65 N HN 0.343 nan 8.380 nan 0.000 0.423 66 N N 0.174 118.863 118.700 -0.018 0.000 2.270 66 N HA -0.032 4.708 4.740 0.000 0.000 0.181 66 N C 1.749 177.252 175.510 -0.011 0.000 1.016 66 N CA 0.307 53.346 53.050 -0.019 0.000 0.870 66 N CB -0.340 38.129 38.487 -0.030 0.000 0.979 66 N HN -0.010 nan 8.380 nan 0.000 0.431 67 V N 1.111 121.022 119.914 -0.006 0.000 2.295 67 V HA -0.221 3.899 4.120 0.000 0.000 0.246 67 V C 2.161 178.252 176.094 -0.005 0.000 1.049 67 V CA 1.648 63.948 62.300 0.000 0.000 1.024 67 V CB -0.354 31.475 31.823 0.009 0.000 0.648 67 V HN 0.280 nan 8.190 nan 0.000 0.447 68 R N -0.551 119.943 120.500 -0.011 0.000 2.115 68 R HA -0.187 4.153 4.340 0.000 0.000 0.230 68 R C 2.405 178.693 176.300 -0.020 0.000 1.111 68 R CA 1.528 57.617 56.100 -0.019 0.000 0.976 68 R CB -0.295 29.990 30.300 -0.025 0.000 0.870 68 R HN 0.602 nan 8.270 nan 0.000 0.445 69 Q N 0.373 120.164 119.800 -0.016 0.000 2.046 69 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 69 Q C 2.047 178.041 176.000 -0.011 0.000 0.975 69 Q CA 1.537 57.332 55.803 -0.014 0.000 0.836 69 Q CB -0.036 28.694 28.738 -0.013 0.000 0.896 69 Q HN 0.363 nan 8.270 nan 0.000 0.428 70 A N 0.715 123.531 122.820 -0.007 0.000 1.898 70 A HA -0.080 4.240 4.320 0.000 0.000 0.216 70 A C 2.241 179.825 177.584 -0.000 0.000 1.181 70 A CA 1.597 53.633 52.037 -0.002 0.000 0.620 70 A CB -0.863 18.138 19.000 0.001 0.000 0.819 70 A HN 0.535 nan 8.150 nan 0.000 0.442 71 A N -0.322 122.496 122.820 -0.003 0.000 1.969 71 A HA 0.232 4.552 4.320 0.000 0.000 0.218 71 A C 2.407 179.985 177.584 -0.010 0.000 1.169 71 A CA 1.797 53.832 52.037 -0.003 0.000 0.635 71 A CB -0.767 18.229 19.000 -0.007 0.000 0.810 71 A HN 0.962 nan 8.150 nan 0.000 0.445 72 A N -0.313 122.498 122.820 -0.016 0.000 1.929 72 A HA -0.112 4.208 4.320 0.000 0.000 0.216 72 A C 1.936 179.513 177.584 -0.012 0.000 1.176 72 A CA 1.429 53.453 52.037 -0.021 0.000 0.628 72 A CB -0.394 18.591 19.000 -0.026 0.000 0.816 72 A HN 0.581 nan 8.150 nan 0.000 0.444 73 E N -0.365 119.831 120.200 -0.007 0.000 2.152 73 E HA -0.049 4.301 4.350 0.000 0.000 0.192 73 E C 1.428 178.030 176.600 0.003 0.000 0.983 73 E CA 0.779 57.177 56.400 -0.002 0.000 0.818 73 E CB -0.133 29.566 29.700 -0.002 0.000 0.758 73 E HN 0.619 nan 8.360 nan 0.000 0.467 74 L N -0.404 120.823 121.223 0.006 0.000 2.592 74 L HA 0.186 4.526 4.340 0.000 0.000 0.227 74 L C 1.050 177.932 176.870 0.020 0.000 1.127 74 L CA 0.130 54.978 54.840 0.014 0.000 0.884 74 L CB 0.112 42.182 42.059 0.018 0.000 1.065 74 L HN 0.130 nan 8.230 nan 0.000 0.457 75 G N 1.683 110.491 108.800 0.013 0.000 2.314 75 G HA2 -0.207 3.753 3.960 0.000 0.000 0.292 75 G HA3 -0.207 3.753 3.960 0.000 0.000 0.292 75 G C -0.039 174.878 174.900 0.029 0.000 1.059 75 G CA 0.424 45.534 45.100 0.017 0.000 0.982 75 G HN 0.287 nan 8.290 nan 0.000 0.505 76 V N -3.699 116.226 119.914 0.018 0.000 3.102 76 V HA 0.827 4.947 4.120 0.000 0.000 0.312 76 V C -0.329 175.767 176.094 0.003 0.000 1.135 76 V CA -1.948 60.368 62.300 0.027 0.000 1.022 76 V CB 2.294 34.142 31.823 0.042 0.000 1.056 76 V HN 0.174 nan 8.190 nan 0.000 0.436 77 N N 2.251 120.955 118.700 0.006 0.000 2.417 77 N HA 0.626 5.366 4.740 0.000 0.000 0.274 77 N C -1.344 174.170 175.510 0.007 0.000 0.987 77 N CA -0.305 52.739 53.050 -0.011 0.000 0.912 77 N CB 1.964 40.436 38.487 -0.024 0.000 1.177 77 N HN 0.599 nan 8.380 nan 0.000 0.490 78 I N 1.280 121.851 120.570 0.002 0.000 2.465 78 I HA 0.384 4.554 4.170 0.000 0.000 0.291 78 I C 0.533 176.655 176.117 0.009 0.000 1.014 78 I CA -1.080 60.229 61.300 0.015 0.000 1.093 78 I CB 1.236 39.247 38.000 0.019 0.000 1.267 78 I HN 0.355 nan 8.210 nan 0.000 0.431 79 A N 7.332 130.163 122.820 0.018 0.000 2.386 79 A HA 0.713 5.033 4.320 0.000 0.000 0.248 79 A C -0.190 177.397 177.584 0.005 0.000 1.082 79 A CA -0.099 51.944 52.037 0.009 0.000 0.789 79 A CB 0.320 19.333 19.000 0.022 0.000 1.025 79 A HN 0.634 nan 8.150 nan 0.000 0.490 80 I N 0.814 121.372 120.570 -0.020 0.000 2.498 80 I HA 0.581 4.751 4.170 0.000 0.000 0.290 80 I C 0.259 176.320 176.117 -0.093 0.000 1.032 80 I CA -0.282 61.002 61.300 -0.025 0.000 1.073 80 I CB 2.077 40.071 38.000 -0.011 0.000 1.251 80 I HN 0.688 nan 8.210 nan 0.000 0.426 81 A N 6.468 129.206 122.820 -0.137 0.000 2.374 81 A HA 0.821 5.141 4.320 0.000 0.000 0.317 81 A C -1.252 176.173 177.584 -0.264 0.000 1.094 81 A CA -0.563 51.246 52.037 -0.381 0.000 0.765 81 A CB 1.632 20.143 19.000 -0.816 0.000 1.268 81 A HN 0.761 nan 8.150 nan 0.000 0.438 82 L N 2.221 123.253 121.223 -0.319 0.000 2.295 82 L HA 0.367 4.707 4.340 0.000 0.000 0.281 82 L C -0.901 175.897 176.870 -0.120 0.000 1.018 82 L CA -0.505 54.245 54.840 -0.151 0.000 0.841 82 L CB 0.842 42.768 42.059 -0.222 0.000 1.218 82 L HN 0.726 nan 8.230 nan 0.000 0.424 83 D N 3.791 124.248 120.400 0.097 0.000 2.316 83 D HA 0.130 4.770 4.640 0.000 0.000 0.245 83 D C 0.012 176.416 176.300 0.174 0.000 1.171 83 D CA -0.100 54.036 54.000 0.226 0.000 0.856 83 D CB 1.346 42.362 40.800 0.360 0.000 1.090 83 D HN 0.588 nan 8.370 nan 0.000 0.476 84 T N 1.002 115.620 114.554 0.107 0.000 2.813 84 T HA 0.077 4.427 4.350 0.000 0.000 0.297 84 T C 1.357 176.140 174.700 0.139 0.000 1.036 84 T CA -0.475 61.663 62.100 0.063 0.000 1.044 84 T CB 1.818 70.712 68.868 0.043 0.000 0.993 84 T HN 0.377 nan 8.240 nan 0.000 0.535 85 K N 1.327 121.801 120.400 0.122 0.000 2.002 85 K HA 0.076 4.396 4.320 0.000 0.000 0.209 85 K C 1.199 177.866 176.600 0.111 0.000 1.048 85 K CA 1.263 57.616 56.287 0.110 0.000 0.930 85 K CB -1.118 31.432 32.500 0.084 0.000 0.714 85 K HN 1.153 nan 8.250 nan 0.000 0.438 86 G N 0.856 109.716 108.800 0.100 0.000 2.846 86 G HA2 -0.177 3.783 3.960 0.000 0.000 0.660 86 G HA3 -0.177 3.783 3.960 0.000 0.000 0.660 86 G C -2.616 172.300 174.900 0.027 0.000 1.464 86 G CA -0.391 44.779 45.100 0.118 0.000 0.891 86 G HN 0.206 nan 8.290 nan 0.000 0.552 87 P HA 0.215 nan 4.420 nan 0.000 0.263 87 P C -0.013 177.041 177.300 -0.410 0.000 1.345 87 P CA 0.823 63.856 63.100 -0.111 0.000 1.119 87 P CB -0.192 31.484 31.700 -0.040 0.000 1.363 88 E N 3.026 123.022 120.200 -0.339 0.000 2.416 88 E HA 0.673 5.023 4.350 0.000 0.000 0.273 88 E C -1.126 175.335 176.600 -0.232 0.000 0.935 88 E CA -1.211 54.901 56.400 -0.479 0.000 0.784 88 E CB 1.538 31.034 29.700 -0.340 0.000 1.301 88 E HN 0.108 nan 8.360 nan 0.000 0.454 89 I N 0.896 121.338 120.570 -0.214 0.000 2.433 89 I HA 0.528 4.698 4.170 0.000 0.000 0.292 89 I C -0.019 176.070 176.117 -0.045 0.000 1.001 89 I CA -0.824 60.416 61.300 -0.100 0.000 1.119 89 I CB 1.623 39.544 38.000 -0.132 0.000 1.289 89 I HN 0.370 nan 8.210 nan 0.000 0.438 90 R N 2.437 122.925 120.500 -0.021 0.000 2.808 90 R HA 0.550 4.890 4.340 0.000 0.000 0.272 90 R C -0.338 175.971 176.300 0.015 0.000 0.995 90 R CA -0.756 55.355 56.100 0.018 0.000 0.917 90 R CB 2.638 32.949 30.300 0.018 0.000 1.217 90 R HN 0.773 nan 8.270 nan 0.000 0.471 91 T N -1.444 113.163 114.554 0.088 0.000 2.793 91 T HA 0.432 4.782 4.350 0.000 0.000 0.299 91 T C 0.802 175.543 174.700 0.069 0.000 1.038 91 T CA -0.473 61.708 62.100 0.135 0.000 0.948 91 T CB 0.860 69.895 68.868 0.278 0.000 1.231 91 T HN 0.588 nan 8.240 nan 0.000 0.538 92 G N -0.898 107.930 108.800 0.047 0.000 2.535 92 G HA2 0.501 4.461 3.960 0.000 0.000 0.303 92 G HA3 0.501 4.461 3.960 0.000 0.000 0.303 92 G C -0.704 173.982 174.900 -0.357 0.000 1.237 92 G CA -0.978 44.120 45.100 -0.003 0.000 0.986 92 G HN 0.829 nan 8.290 nan 0.000 0.494 93 Q N -0.914 118.744 119.800 -0.237 0.000 2.340 93 Q HA 0.379 4.719 4.340 0.000 0.000 0.249 93 Q C -1.253 174.509 176.000 -0.397 0.000 0.957 93 Q CA 0.270 55.934 55.803 -0.232 0.000 0.882 93 Q CB 1.284 29.981 28.738 -0.067 0.000 1.235 93 Q HN 0.361 nan 8.270 nan 0.000 0.439 94 F N 0.151 120.133 119.950 0.054 0.000 2.469 94 F HA 0.315 4.842 4.527 -0.000 0.000 0.332 94 F C -0.112 175.705 175.800 0.027 0.000 1.103 94 F CA -1.136 56.890 58.000 0.042 0.000 0.979 94 F CB 1.127 40.128 39.000 0.002 0.000 1.137 94 F HN 0.169 nan 8.300 nan 0.000 0.463 95 V N 2.342 122.386 119.914 0.218 0.000 2.572 95 V HA 0.406 4.526 4.120 0.000 0.000 0.291 95 V C 0.868 177.027 176.094 0.108 0.000 1.039 95 V CA 0.646 63.020 62.300 0.125 0.000 1.055 95 V CB 0.311 32.193 31.823 0.098 0.000 0.969 95 V HN 1.090 nan 8.190 nan 0.000 0.482 96 G N 3.144 111.985 108.800 0.068 0.000 2.157 96 G HA2 0.071 4.031 3.960 0.000 0.000 0.239 96 G HA3 0.071 4.031 3.960 0.000 0.000 0.239 96 G C 1.069 175.989 174.900 0.034 0.000 0.982 96 G CA 0.378 45.503 45.100 0.042 0.000 0.650 96 G HN 2.150 nan 8.290 nan 0.000 0.527 97 G N -0.533 108.301 108.800 0.057 0.000 2.299 97 G HA2 -0.036 3.924 3.960 0.000 0.000 0.237 97 G HA3 -0.036 3.924 3.960 0.000 0.000 0.237 97 G C 0.151 175.081 174.900 0.050 0.000 1.027 97 G CA 1.299 46.426 45.100 0.045 0.000 0.619 97 G HN 2.032 nan 8.290 nan 0.000 0.513 98 D N -1.074 119.338 120.400 0.020 0.000 2.759 98 D HA 0.690 5.330 4.640 0.000 0.000 0.321 98 D C -0.553 175.606 176.300 -0.236 0.000 1.267 98 D CA -0.045 53.902 54.000 -0.089 0.000 0.933 98 D CB 1.198 41.929 40.800 -0.115 0.000 1.431 98 D HN 1.390 nan 8.370 nan 0.000 0.504 99 A N 0.535 123.064 122.820 -0.485 0.000 2.497 99 A HA 0.489 4.809 4.320 0.000 0.000 0.280 99 A C -0.960 176.361 177.584 -0.437 0.000 1.065 99 A CA -0.700 50.996 52.037 -0.569 0.000 0.781 99 A CB 1.163 19.445 19.000 -1.196 0.000 1.289 99 A HN 0.327 nan 8.150 nan 0.000 0.415 100 V N 4.474 124.230 119.914 -0.263 0.000 2.470 100 V HA 0.290 4.410 4.120 0.000 0.000 0.276 100 V C 0.186 176.177 176.094 -0.171 0.000 1.040 100 V CA 0.163 62.343 62.300 -0.200 0.000 1.008 100 V CB 0.688 32.435 31.823 -0.127 0.000 0.990 100 V HN 0.831 nan 8.190 nan 0.000 0.477 101 M N 4.691 124.195 119.600 -0.160 0.000 2.472 101 M HA 0.619 5.099 4.480 0.000 0.000 0.331 101 M C -0.317 175.953 176.300 -0.050 0.000 1.170 101 M CA -0.434 54.809 55.300 -0.096 0.000 1.009 101 M CB 1.719 34.266 32.600 -0.088 0.000 1.672 101 M HN 0.610 nan 8.290 nan 0.000 0.453 102 E N 0.557 120.741 120.200 -0.027 0.000 2.317 102 E HA 0.415 4.765 4.350 0.000 0.000 0.270 102 E C -0.954 175.642 176.600 -0.007 0.000 0.885 102 E CA -0.944 55.446 56.400 -0.016 0.000 0.760 102 E CB 3.104 32.793 29.700 -0.018 0.000 1.227 102 E HN 0.494 nan 8.360 nan 0.000 0.434 103 R N 0.833 121.330 120.500 -0.004 0.000 2.502 103 R HA 0.146 4.486 4.340 0.000 0.000 0.292 103 R C 0.759 177.056 176.300 -0.005 0.000 0.998 103 R CA 1.675 57.773 56.100 -0.003 0.000 1.056 103 R CB -0.220 30.078 30.300 -0.004 0.000 0.939 103 R HN 0.813 nan 8.270 nan 0.000 0.411 104 G N 2.060 110.856 108.800 -0.007 0.000 2.213 104 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 104 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 104 G C 0.175 175.067 174.900 -0.014 0.000 0.991 104 G CA -0.015 45.079 45.100 -0.010 0.000 0.629 104 G HN 0.963 nan 8.290 nan 0.000 0.517 105 A N -0.115 122.699 122.820 -0.012 0.000 2.346 105 A HA 0.693 5.013 4.320 0.000 0.000 0.252 105 A C 0.683 178.250 177.584 -0.028 0.000 1.089 105 A CA 1.335 53.365 52.037 -0.011 0.000 0.797 105 A CB 0.544 19.543 19.000 -0.002 0.000 1.047 105 A HN 1.298 nan 8.150 nan 0.000 0.494 106 T N -0.444 114.091 114.554 -0.032 0.000 2.867 106 T HA 0.533 4.883 4.350 0.000 0.000 0.282 106 T C -0.430 174.219 174.700 -0.086 0.000 1.000 106 T CA 0.080 62.122 62.100 -0.095 0.000 1.042 106 T CB -0.272 68.535 68.868 -0.103 0.000 0.973 106 T HN 1.552 nan 8.240 nan 0.000 0.465 107 C N 3.885 123.068 119.300 -0.196 0.000 2.985 107 C HA 0.777 5.237 4.460 0.000 0.000 0.314 107 C C -1.652 173.153 174.990 -0.309 0.000 1.215 107 C CA -1.364 57.604 59.018 -0.084 0.000 1.414 107 C CB -0.303 27.517 27.740 0.133 0.000 1.842 107 C HN 0.864 nan 8.230 nan 0.000 0.477 108 Y N 1.370 121.648 120.300 -0.037 0.000 2.377 108 Y HA 0.658 5.208 4.550 -0.000 0.000 0.339 108 Y C 0.472 176.184 175.900 -0.313 0.000 1.011 108 Y CA -0.788 57.225 58.100 -0.146 0.000 1.093 108 Y CB 2.047 40.426 38.460 -0.135 0.000 1.201 108 Y HN 0.825 nan 8.280 nan 0.000 0.455 109 V N -0.139 119.651 119.914 -0.207 0.000 2.495 109 V HA 0.808 4.928 4.120 0.000 0.000 0.298 109 V C -0.426 175.533 176.094 -0.226 0.000 1.031 109 V CA -0.426 61.637 62.300 -0.395 0.000 0.871 109 V CB 1.354 32.921 31.823 -0.426 0.000 0.988 109 V HN 0.791 nan 8.190 nan 0.000 0.432 110 T N 2.138 116.560 114.554 -0.220 0.000 2.916 110 T HA 0.509 4.859 4.350 0.000 0.000 0.292 110 T C 0.794 175.510 174.700 0.028 0.000 1.055 110 T CA 0.359 62.395 62.100 -0.108 0.000 1.009 110 T CB 2.149 70.888 68.868 -0.215 0.000 1.118 110 T HN 0.873 nan 8.240 nan 0.000 0.497 111 T N 1.565 116.163 114.554 0.074 0.000 3.051 111 T HA 0.138 4.488 4.350 0.000 0.000 0.255 111 T C 0.328 175.211 174.700 0.305 0.000 1.085 111 T CA 0.032 62.217 62.100 0.143 0.000 1.109 111 T CB -0.163 68.740 68.868 0.057 0.000 0.921 111 T HN 0.608 nan 8.240 nan 0.000 0.488 112 D N 2.410 122.952 120.400 0.236 0.000 2.382 112 D HA 0.103 4.743 4.640 0.000 0.000 0.259 112 D C -1.773 174.548 176.300 0.035 0.000 1.224 112 D CA -1.944 52.164 54.000 0.180 0.000 0.894 112 D CB 1.316 42.252 40.800 0.227 0.000 1.127 112 D HN 0.026 nan 8.370 nan 0.000 0.487 113 P HA -0.034 nan 4.420 nan 0.000 0.231 113 P C 0.592 177.634 177.300 -0.430 0.000 1.158 113 P CA 0.508 63.307 63.100 -0.503 0.000 0.763 113 P CB 0.226 31.811 31.700 -0.191 0.000 0.805 114 A N -1.234 121.448 122.820 -0.231 0.000 2.014 114 A HA -0.072 4.248 4.320 0.000 0.000 0.218 114 A C 1.449 178.829 177.584 -0.341 0.000 1.163 114 A CA 0.912 52.791 52.037 -0.263 0.000 0.652 114 A CB -1.483 17.360 19.000 -0.263 0.000 0.808 114 A HN 0.133 nan 8.150 nan 0.000 0.449 115 F N -0.220 119.590 119.950 -0.232 0.000 2.693 115 F HA 0.284 4.811 4.527 0.000 0.000 0.303 115 F C 2.128 177.839 175.800 -0.148 0.000 1.143 115 F CA 0.189 58.114 58.000 -0.125 0.000 1.389 115 F CB -0.105 38.891 39.000 -0.008 0.000 1.060 115 F HN 0.270 nan 8.300 nan 0.000 0.535 116 A N 0.634 123.322 122.820 -0.220 0.000 1.840 116 A HA -0.159 4.161 4.320 0.000 0.000 0.214 116 A C 2.274 179.823 177.584 -0.058 0.000 1.198 116 A CA 1.747 53.691 52.037 -0.155 0.000 0.608 116 A CB -0.666 18.157 19.000 -0.294 0.000 0.839 116 A HN 0.413 nan 8.150 nan 0.000 0.443 117 D N 0.158 120.505 120.400 -0.088 0.000 2.097 117 D HA -0.109 4.531 4.640 0.000 0.000 0.197 117 D C 0.522 176.801 176.300 -0.035 0.000 0.984 117 D CA 0.887 54.850 54.000 -0.061 0.000 0.826 117 D CB -0.326 40.432 40.800 -0.071 0.000 0.973 117 D HN 0.300 nan 8.370 nan 0.000 0.460 118 K N 0.729 121.110 120.400 -0.032 0.000 2.268 118 K HA 0.511 4.831 4.320 0.000 0.000 0.276 118 K C -0.263 176.409 176.600 0.120 0.000 1.080 118 K CA -0.281 56.021 56.287 0.024 0.000 0.910 118 K CB 1.671 34.160 32.500 -0.019 0.000 1.163 118 K HN 0.133 nan 8.250 nan 0.000 0.465 119 G N 1.774 110.653 108.800 0.132 0.000 2.590 119 G HA2 0.416 4.376 3.960 0.000 0.000 0.310 119 G HA3 0.416 4.376 3.960 0.000 0.000 0.310 119 G C -0.358 174.799 174.900 0.428 0.000 1.347 119 G CA -0.397 44.836 45.100 0.222 0.000 0.963 119 G HN 0.469 nan 8.290 nan 0.000 0.494 120 T N -1.365 113.461 114.554 0.454 0.000 2.927 120 T HA 0.444 4.794 4.350 0.000 0.000 0.286 120 T C 1.328 176.233 174.700 0.341 0.000 1.040 120 T CA -0.639 61.672 62.100 0.352 0.000 1.010 120 T CB 1.968 70.981 68.868 0.242 0.000 1.177 120 T HN 0.566 nan 8.240 nan 0.000 0.546 121 K N -0.122 120.372 120.400 0.156 0.000 2.288 121 K HA -0.005 4.315 4.320 0.000 0.000 0.201 121 K C 0.860 177.565 176.600 0.175 0.000 1.048 121 K CA 1.209 57.537 56.287 0.068 0.000 0.956 121 K CB -0.046 32.443 32.500 -0.018 0.000 0.746 121 K HN 0.466 nan 8.250 nan 0.000 0.461 122 D N 0.318 120.847 120.400 0.214 0.000 2.366 122 D HA 0.092 4.732 4.640 0.000 0.000 0.205 122 D C -0.265 176.217 176.300 0.303 0.000 1.022 122 D CA 0.459 54.596 54.000 0.228 0.000 0.868 122 D CB 0.608 41.519 40.800 0.185 0.000 0.953 122 D HN 0.122 nan 8.370 nan 0.000 0.514 123 K N 0.357 120.958 120.400 0.335 0.000 2.565 123 K HA 0.311 4.631 4.320 0.000 0.000 0.251 123 K C -1.602 175.232 176.600 0.390 0.000 0.956 123 K CA -0.560 55.881 56.287 0.258 0.000 0.809 123 K CB 1.693 34.257 32.500 0.107 0.000 1.267 123 K HN -0.131 nan 8.250 nan 0.000 0.438 124 F N 0.830 120.862 119.950 0.136 0.000 2.711 124 F HA 0.529 5.056 4.527 0.000 0.000 0.313 124 F C -1.873 174.009 175.800 0.138 0.000 1.141 124 F CA -1.262 56.838 58.000 0.166 0.000 0.941 124 F CB 0.623 39.793 39.000 0.284 0.000 1.349 124 F HN 0.373 nan 8.300 nan 0.000 0.464 125 Y N 2.221 122.601 120.300 0.135 0.000 2.361 125 Y HA 0.784 5.334 4.550 0.000 0.000 0.332 125 Y C -1.201 174.743 175.900 0.073 0.000 1.101 125 Y CA -1.826 56.296 58.100 0.036 0.000 1.137 125 Y CB 1.252 39.767 38.460 0.091 0.000 1.207 125 Y HN 0.635 nan 8.280 nan 0.000 0.463 126 I N 5.546 125.697 120.570 -0.700 0.000 2.447 126 I HA 0.184 4.354 4.170 0.000 0.000 0.287 126 I C -0.114 175.438 176.117 -0.941 0.000 1.023 126 I CA -0.660 60.282 61.300 -0.597 0.000 1.083 126 I CB 1.944 39.805 38.000 -0.233 0.000 1.245 126 I HN 0.746 nan 8.210 nan 0.000 0.434 127 D N 4.409 124.397 120.400 -0.687 0.000 2.348 127 D HA -0.201 4.439 4.640 0.000 0.000 0.216 127 D C 0.382 176.640 176.300 -0.070 0.000 0.970 127 D CA 0.633 54.411 54.000 -0.369 0.000 0.889 127 D CB -0.034 40.723 40.800 -0.072 0.000 0.912 127 D HN 0.329 nan 8.370 nan 0.000 0.524 128 Y N 1.500 121.694 120.300 -0.175 0.000 2.359 128 Y HA 0.108 4.658 4.550 -0.000 0.000 0.330 128 Y C 1.276 177.139 175.900 -0.061 0.000 1.143 128 Y CA -0.162 57.884 58.100 -0.091 0.000 1.318 128 Y CB 1.002 39.415 38.460 -0.079 0.000 1.234 128 Y HN -0.205 nan 8.280 nan 0.000 0.522 129 Q N 2.836 122.310 119.800 -0.543 0.000 2.042 129 Q HA -0.082 4.258 4.340 0.000 0.000 0.194 129 Q C 0.782 176.585 176.000 -0.329 0.000 0.978 129 Q CA 1.237 56.838 55.803 -0.336 0.000 0.828 129 Q CB -0.488 28.094 28.738 -0.260 0.000 0.901 129 Q HN 0.815 nan 8.270 nan 0.000 0.461 130 N N 2.410 120.812 118.700 -0.497 0.000 2.623 130 N HA 0.000 4.740 4.740 0.000 0.000 0.263 130 N C 1.398 176.876 175.510 -0.053 0.000 1.218 130 N CA -0.014 52.900 53.050 -0.227 0.000 0.949 130 N CB -0.306 38.081 38.487 -0.167 0.000 1.270 130 N HN 0.300 nan 8.380 nan 0.000 0.507 131 L N -2.554 118.695 121.223 0.045 0.000 2.131 131 L HA 0.038 4.378 4.340 0.000 0.000 0.210 131 L C 1.673 178.631 176.870 0.146 0.000 1.092 131 L CA 1.076 56.077 54.840 0.268 0.000 0.759 131 L CB -0.649 41.578 42.059 0.281 0.000 0.903 131 L HN -0.028 nan 8.230 nan 0.000 0.435 132 S N 0.286 116.044 115.700 0.097 0.000 2.423 132 S HA -0.073 4.398 4.470 0.000 0.000 0.231 132 S C 1.831 176.504 174.600 0.121 0.000 1.014 132 S CA 1.352 59.629 58.200 0.129 0.000 0.965 132 S CB -0.211 63.060 63.200 0.119 0.000 0.785 132 S HN 0.504 nan 8.310 nan 0.000 0.495 133 K N 0.533 120.978 120.400 0.075 0.000 2.418 133 K HA 0.114 4.434 4.320 0.000 0.000 0.195 133 K C 1.429 178.073 176.600 0.074 0.000 1.035 133 K CA 0.473 56.791 56.287 0.052 0.000 1.003 133 K CB 0.164 32.679 32.500 0.025 0.000 0.793 133 K HN 0.219 nan 8.250 nan 0.000 0.494 134 V N 0.941 120.920 119.914 0.109 0.000 2.672 134 V HA -0.027 4.093 4.120 0.000 0.000 0.242 134 V C 0.997 177.139 176.094 0.080 0.000 1.059 134 V CA 0.160 62.523 62.300 0.104 0.000 1.081 134 V CB 0.470 32.384 31.823 0.151 0.000 0.752 134 V HN 0.077 nan 8.190 nan 0.000 0.472 135 V N 0.397 120.362 119.914 0.086 0.000 2.834 135 V HA 0.598 4.718 4.120 0.000 0.000 0.301 135 V C -0.151 175.987 176.094 0.074 0.000 1.066 135 V CA -0.717 61.615 62.300 0.055 0.000 1.052 135 V CB 1.048 32.883 31.823 0.020 0.000 1.021 135 V HN 0.343 nan 8.190 nan 0.000 0.480 136 R N 2.484 123.004 120.500 0.033 0.000 2.832 136 R HA 0.551 4.891 4.340 0.000 0.000 0.271 136 R C -2.941 173.349 176.300 -0.017 0.000 0.996 136 R CA -2.610 53.523 56.100 0.056 0.000 0.977 136 R CB 0.593 30.912 30.300 0.031 0.000 1.168 136 R HN 0.495 nan 8.270 nan 0.000 0.482 137 P HA 0.128 nan 4.420 nan 0.000 0.263 137 P C 0.492 177.736 177.300 -0.094 0.000 1.276 137 P CA 0.753 63.813 63.100 -0.067 0.000 0.986 137 P CB 0.027 31.733 31.700 0.010 0.000 1.105 138 G N 2.648 111.348 108.800 -0.167 0.000 2.813 138 G HA2 -0.156 3.804 3.960 0.000 0.000 0.194 138 G HA3 -0.156 3.804 3.960 0.000 0.000 0.194 138 G C 0.207 174.878 174.900 -0.381 0.000 1.010 138 G CA -0.569 44.395 45.100 -0.227 0.000 0.771 138 G HN 0.479 nan 8.290 nan 0.000 0.485 139 N N -0.086 118.446 118.700 -0.281 0.000 2.415 139 N HA 0.466 5.206 4.740 0.000 0.000 0.248 139 N C -0.758 174.515 175.510 -0.395 0.000 1.271 139 N CA 0.153 53.043 53.050 -0.267 0.000 0.913 139 N CB 0.420 38.856 38.487 -0.084 0.000 1.129 139 N HN 0.227 nan 8.380 nan 0.000 0.444 140 Y N 0.465 120.719 120.300 -0.077 0.000 2.419 140 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 140 Y C 0.226 175.985 175.900 -0.236 0.000 1.162 140 Y CA -0.614 57.356 58.100 -0.216 0.000 1.174 140 Y CB 1.070 39.309 38.460 -0.367 0.000 1.228 140 Y HN 0.200 nan 8.280 nan 0.000 0.473 141 I N 2.600 123.090 120.570 -0.133 0.000 2.465 141 I HA 0.268 4.438 4.170 0.000 0.000 0.291 141 I C -1.414 174.602 176.117 -0.168 0.000 1.014 141 I CA -0.938 60.320 61.300 -0.070 0.000 1.093 141 I CB 1.359 39.360 38.000 0.003 0.000 1.267 141 I HN 0.486 nan 8.210 nan 0.000 0.431 142 Y N 6.327 126.678 120.300 0.086 0.000 2.434 142 Y HA 0.435 4.985 4.550 -0.000 0.000 0.341 142 Y C 0.034 175.985 175.900 0.085 0.000 0.965 142 Y CA -0.801 57.342 58.100 0.071 0.000 1.205 142 Y CB 0.747 39.236 38.460 0.048 0.000 1.121 142 Y HN 0.234 nan 8.280 nan 0.000 0.507 143 I N 3.206 123.893 120.570 0.195 0.000 2.359 143 I HA 0.193 4.363 4.170 0.000 0.000 0.294 143 I C -0.031 176.187 176.117 0.169 0.000 0.987 143 I CA -0.796 60.613 61.300 0.182 0.000 1.225 143 I CB 1.184 39.283 38.000 0.166 0.000 1.366 143 I HN 0.669 nan 8.210 nan 0.000 0.466 144 D N 5.496 125.998 120.400 0.169 0.000 3.729 144 D HA -0.201 4.439 4.640 0.000 0.000 0.242 144 D C 0.083 176.456 176.300 0.122 0.000 1.091 144 D CA 0.527 54.623 54.000 0.161 0.000 1.096 144 D CB -0.581 40.344 40.800 0.208 0.000 0.901 144 D HN 0.748 nan 8.370 nan 0.000 0.416 145 D N 1.550 122.021 120.400 0.118 0.000 2.782 145 D HA -0.178 4.462 4.640 0.000 0.000 0.231 145 D C 1.379 177.714 176.300 0.059 0.000 1.163 145 D CA 2.662 56.710 54.000 0.080 0.000 0.680 145 D CB -1.370 39.468 40.800 0.063 0.000 1.062 145 D HN 1.286 nan 8.370 nan 0.000 0.425 146 G N -1.155 107.710 108.800 0.108 0.000 2.162 146 G HA2 -0.397 3.563 3.960 0.000 0.000 0.260 146 G HA3 -0.397 3.563 3.960 0.000 0.000 0.260 146 G C 1.258 176.212 174.900 0.090 0.000 0.976 146 G CA 0.448 45.641 45.100 0.155 0.000 0.655 146 G HN 0.528 nan 8.290 nan 0.000 0.533 147 I N -0.739 119.829 120.570 -0.003 0.000 2.202 147 I HA 0.051 4.221 4.170 0.000 0.000 0.242 147 I C 1.422 177.459 176.117 -0.132 0.000 1.091 147 I CA 0.812 62.019 61.300 -0.155 0.000 1.368 147 I CB -0.131 37.623 38.000 -0.410 0.000 1.058 147 I HN 0.266 nan 8.210 nan 0.000 0.410 148 L N 1.738 122.944 121.223 -0.027 0.000 2.275 148 L HA 0.501 4.841 4.340 0.000 0.000 0.288 148 L C -0.564 176.318 176.870 0.021 0.000 1.046 148 L CA -0.094 54.764 54.840 0.030 0.000 0.805 148 L CB 0.797 42.931 42.059 0.125 0.000 1.193 148 L HN -0.040 nan 8.230 nan 0.000 0.426 149 I N 6.126 126.676 120.570 -0.034 0.000 2.433 149 I HA 0.408 4.578 4.170 0.000 0.000 0.292 149 I C -0.947 175.141 176.117 -0.049 0.000 1.001 149 I CA -0.629 60.593 61.300 -0.131 0.000 1.119 149 I CB 1.746 39.607 38.000 -0.233 0.000 1.289 149 I HN 0.463 nan 8.210 nan 0.000 0.438 150 L N 5.797 126.994 121.223 -0.043 0.000 2.362 150 L HA 0.492 4.832 4.340 0.000 0.000 0.275 150 L C -0.390 176.477 176.870 -0.005 0.000 0.998 150 L CA -0.551 54.289 54.840 -0.001 0.000 0.820 150 L CB 1.825 43.898 42.059 0.024 0.000 1.270 150 L HN 0.563 nan 8.230 nan 0.000 0.415 151 Q N 2.348 122.137 119.800 -0.018 0.000 2.331 151 Q HA 0.372 4.712 4.340 0.000 0.000 0.257 151 Q C -0.978 174.917 176.000 -0.174 0.000 0.957 151 Q CA -0.693 55.033 55.803 -0.128 0.000 0.923 151 Q CB 1.812 30.490 28.738 -0.101 0.000 1.212 151 Q HN 0.496 nan 8.270 nan 0.000 0.443 152 V N 4.722 124.504 119.914 -0.220 0.000 2.485 152 V HA -0.082 4.038 4.120 0.000 0.000 0.287 152 V C 0.749 176.720 176.094 -0.206 0.000 1.022 152 V CA 0.414 62.587 62.300 -0.211 0.000 1.067 152 V CB 1.119 32.813 31.823 -0.215 0.000 0.967 152 V HN 0.891 nan 8.190 nan 0.000 0.479 153 Q N 3.327 123.016 119.800 -0.186 0.000 2.388 153 Q HA 0.180 4.520 4.340 0.000 0.000 0.204 153 Q C 0.711 176.634 176.000 -0.128 0.000 0.946 153 Q CA 0.954 56.671 55.803 -0.144 0.000 0.880 153 Q CB 0.703 29.368 28.738 -0.121 0.000 0.997 153 Q HN 1.003 nan 8.270 nan 0.000 0.552 154 S N -1.341 114.268 115.700 -0.152 0.000 2.615 154 S HA 0.429 4.899 4.470 0.000 0.000 0.269 154 S C -1.273 173.219 174.600 -0.180 0.000 1.161 154 S CA -1.052 57.082 58.200 -0.111 0.000 0.817 154 S CB 0.690 63.880 63.200 -0.017 0.000 1.131 154 S HN 0.214 nan 8.310 nan 0.000 0.467 155 H N 1.072 120.140 119.070 -0.004 0.000 2.562 155 H HA 0.383 4.939 4.556 -0.000 0.000 0.314 155 H C 0.440 175.780 175.328 0.019 0.000 1.079 155 H CA -0.421 55.630 56.048 0.004 0.000 1.349 155 H CB 1.308 31.068 29.762 -0.004 0.000 1.432 155 H HN 0.677 nan 8.280 nan 0.000 0.479 156 E N 1.824 122.098 120.200 0.123 0.000 2.060 156 E HA -0.078 4.272 4.350 0.000 0.000 0.189 156 E C 0.666 177.302 176.600 0.060 0.000 0.974 156 E CA 1.055 57.507 56.400 0.087 0.000 0.808 156 E CB 0.540 30.285 29.700 0.075 0.000 0.768 156 E HN 0.775 nan 8.360 nan 0.000 0.453 157 D N -1.686 118.752 120.400 0.064 0.000 2.756 157 D HA 0.061 4.701 4.640 0.000 0.000 0.148 157 D C 1.082 177.405 176.300 0.040 0.000 1.444 157 D CA -0.197 53.825 54.000 0.037 0.000 1.556 157 D CB 0.508 41.316 40.800 0.013 0.000 1.646 157 D HN 0.041 nan 8.370 nan 0.000 0.205 158 E N -0.885 119.337 120.200 0.037 0.000 2.629 158 E HA 0.118 4.468 4.350 0.000 0.000 0.203 158 E C 0.840 177.463 176.600 0.040 0.000 0.939 158 E CA 0.212 56.630 56.400 0.030 0.000 1.439 158 E CB 1.111 30.813 29.700 0.003 0.000 1.490 158 E HN 0.154 nan 8.360 nan 0.000 0.804 159 Q N -0.589 119.230 119.800 0.033 0.000 2.215 159 Q HA 0.191 4.531 4.340 0.000 0.000 0.257 159 Q C -0.487 175.516 176.000 0.004 0.000 0.792 159 Q CA 0.316 56.131 55.803 0.021 0.000 0.958 159 Q CB 2.088 30.836 28.738 0.016 0.000 1.158 159 Q HN -0.078 nan 8.270 nan 0.000 0.490 160 T N 1.217 115.774 114.554 0.004 0.000 2.823 160 T HA 0.608 4.958 4.350 0.000 0.000 0.279 160 T C -0.665 174.055 174.700 0.034 0.000 0.998 160 T CA -0.357 61.736 62.100 -0.011 0.000 0.994 160 T CB 1.330 70.166 68.868 -0.053 0.000 0.960 160 T HN 0.003 nan 8.240 nan 0.000 0.448 161 L N 2.027 123.261 121.223 0.019 0.000 2.362 161 L HA 0.495 4.835 4.340 0.000 0.000 0.271 161 L C 0.326 177.181 176.870 -0.024 0.000 1.002 161 L CA -0.862 53.955 54.840 -0.038 0.000 0.818 161 L CB 2.060 44.038 42.059 -0.135 0.000 1.298 161 L HN 0.602 nan 8.230 nan 0.000 0.420 162 E N 1.798 121.946 120.200 -0.087 0.000 2.105 162 E HA 0.318 4.668 4.350 0.000 0.000 0.285 162 E C -1.450 174.982 176.600 -0.279 0.000 1.055 162 E CA -0.395 55.854 56.400 -0.252 0.000 0.843 162 E CB 0.856 30.493 29.700 -0.106 0.000 1.067 162 E HN 0.547 nan 8.360 nan 0.000 0.398 163 C N 2.964 122.053 119.300 -0.351 0.000 2.614 163 C HA 0.565 5.026 4.460 0.000 0.000 0.320 163 C C -0.270 174.604 174.990 -0.194 0.000 1.200 163 C CA -0.568 58.315 59.018 -0.226 0.000 1.700 163 C CB 1.898 29.538 27.740 -0.167 0.000 2.275 163 C HN 0.680 nan 8.230 nan 0.000 0.492 164 T N 1.753 116.233 114.554 -0.123 0.000 2.807 164 T HA 0.453 4.803 4.350 0.000 0.000 0.279 164 T C -0.350 174.327 174.700 -0.038 0.000 0.993 164 T CA -0.377 61.674 62.100 -0.081 0.000 0.970 164 T CB 1.220 70.047 68.868 -0.068 0.000 0.950 164 T HN 0.442 nan 8.240 nan 0.000 0.441 165 V N 3.821 123.722 119.914 -0.022 0.000 2.555 165 V HA 0.173 4.293 4.120 0.000 0.000 0.286 165 V C 1.811 177.906 176.094 0.001 0.000 1.044 165 V CA 0.054 62.355 62.300 0.001 0.000 1.026 165 V CB 0.713 32.539 31.823 0.006 0.000 0.981 165 V HN 1.179 nan 8.190 nan 0.000 0.480 166 T N 0.910 115.468 114.554 0.007 0.000 3.044 166 T HA 0.103 4.453 4.350 0.000 0.000 0.255 166 T C 0.485 175.183 174.700 -0.002 0.000 1.073 166 T CA 0.453 62.557 62.100 0.007 0.000 1.125 166 T CB -0.151 68.723 68.868 0.010 0.000 0.908 166 T HN 0.785 nan 8.240 nan 0.000 0.480 167 N N -0.167 118.532 118.700 -0.001 0.000 2.396 167 N HA 0.472 5.212 4.740 0.000 0.000 0.275 167 N C -1.670 173.851 175.510 0.018 0.000 1.218 167 N CA -0.837 52.213 53.050 0.000 0.000 0.812 167 N CB 1.571 40.050 38.487 -0.013 0.000 1.592 167 N HN -0.066 nan 8.380 nan 0.000 0.480 168 S N 0.382 116.093 115.700 0.019 0.000 2.528 168 S HA 0.333 4.803 4.470 0.000 0.000 0.277 168 S C -0.916 173.743 174.600 0.098 0.000 1.297 168 S CA 0.035 58.253 58.200 0.030 0.000 1.052 168 S CB -0.390 62.815 63.200 0.008 0.000 0.917 168 S HN 0.747 nan 8.310 nan 0.000 0.492 169 H N 0.640 119.675 119.070 -0.059 0.000 3.153 169 H HA 0.259 4.815 4.556 0.000 0.000 0.323 169 H C -1.249 174.022 175.328 -0.095 0.000 1.096 169 H CA -0.348 55.661 56.048 -0.065 0.000 1.385 169 H CB 0.480 30.213 29.762 -0.047 0.000 2.027 169 H HN 0.511 nan 8.280 nan 0.000 0.499 170 T N 6.348 120.542 114.554 -0.600 0.000 2.806 170 T HA 0.528 4.878 4.350 0.000 0.000 0.290 170 T C 0.348 174.642 174.700 -0.677 0.000 0.966 170 T CA -0.473 61.317 62.100 -0.516 0.000 1.060 170 T CB 0.008 68.688 68.868 -0.313 0.000 0.927 170 T HN 0.493 nan 8.240 nan 0.000 0.485 171 I N -0.486 119.791 120.570 -0.490 0.000 2.569 171 I HA 0.745 4.915 4.170 0.000 0.000 0.296 171 I C 0.092 176.058 176.117 -0.252 0.000 1.028 171 I CA -0.822 60.277 61.300 -0.334 0.000 1.082 171 I CB 2.112 39.965 38.000 -0.244 0.000 1.264 171 I HN 0.374 nan 8.210 nan 0.000 0.429 172 S N 2.122 117.788 115.700 -0.057 0.000 2.566 172 S HA 0.251 4.721 4.470 0.000 0.000 0.277 172 S C -0.424 174.328 174.600 0.253 0.000 1.150 172 S CA -0.453 57.780 58.200 0.055 0.000 1.032 172 S CB 0.392 63.608 63.200 0.026 0.000 1.157 172 S HN 0.716 nan 8.310 nan 0.000 0.507 173 D N 1.961 122.495 120.400 0.224 0.000 2.488 173 D HA 0.102 4.742 4.640 0.000 0.000 0.238 173 D C 0.015 176.449 176.300 0.224 0.000 1.138 173 D CA 0.473 54.606 54.000 0.221 0.000 0.873 173 D CB 0.090 40.970 40.800 0.135 0.000 1.183 173 D HN 0.504 nan 8.370 nan 0.000 0.458 174 R N 1.305 121.895 120.500 0.151 0.000 2.711 174 R HA -0.249 4.091 4.340 0.000 0.000 0.253 174 R C -0.744 175.664 176.300 0.180 0.000 0.879 174 R CA 0.417 56.594 56.100 0.129 0.000 0.686 174 R CB -1.337 29.009 30.300 0.076 0.000 1.618 174 R HN 0.255 nan 8.270 nan 0.000 0.525 175 R N 1.595 122.215 120.500 0.200 0.000 2.390 175 R HA 0.201 4.541 4.340 0.000 0.000 0.291 175 R C 0.867 177.265 176.300 0.164 0.000 1.070 175 R CA 0.280 56.498 56.100 0.196 0.000 1.014 175 R CB 1.334 31.748 30.300 0.191 0.000 1.007 175 R HN 0.591 nan 8.270 nan 0.000 0.466 176 G N 1.626 110.523 108.800 0.162 0.000 2.307 176 G HA2 0.141 4.101 3.960 0.000 0.000 0.271 176 G HA3 0.141 4.101 3.960 0.000 0.000 0.271 176 G C -0.128 174.858 174.900 0.143 0.000 1.191 176 G CA -0.277 44.909 45.100 0.144 0.000 1.024 176 G HN 0.362 nan 8.290 nan 0.000 0.441 177 V N 4.113 124.095 119.914 0.113 0.000 2.427 177 V HA 0.535 4.655 4.120 0.000 0.000 0.286 177 V C -0.665 175.478 176.094 0.082 0.000 1.034 177 V CA -1.229 61.142 62.300 0.118 0.000 0.893 177 V CB 1.353 33.245 31.823 0.114 0.000 0.982 177 V HN 0.678 nan 8.190 nan 0.000 0.452 178 N N 6.672 125.452 118.700 0.134 0.000 2.314 178 N HA 0.477 5.217 4.740 0.000 0.000 0.294 178 N C -1.563 174.023 175.510 0.127 0.000 1.029 178 N CA -0.542 52.569 53.050 0.100 0.000 0.845 178 N CB 2.203 40.744 38.487 0.090 0.000 1.321 178 N HN 0.480 nan 8.380 nan 0.000 0.481 179 L N 3.629 124.872 121.223 0.034 0.000 2.356 179 L HA 0.431 4.771 4.340 0.000 0.000 0.264 179 L C -2.308 174.570 176.870 0.015 0.000 1.029 179 L CA -1.575 53.291 54.840 0.043 0.000 0.897 179 L CB 0.741 42.767 42.059 -0.055 0.000 1.256 179 L HN 0.194 nan 8.230 nan 0.000 0.444 180 P HA 0.305 nan 4.420 nan 0.000 0.281 180 P C 0.758 178.052 177.300 -0.010 0.000 1.252 180 P CA 0.042 63.125 63.100 -0.028 0.000 0.778 180 P CB 1.041 32.678 31.700 -0.106 0.000 0.895 181 G N 2.173 110.944 108.800 -0.047 0.000 2.273 181 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 181 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 181 G C 0.696 175.578 174.900 -0.029 0.000 1.047 181 G CA 0.139 45.199 45.100 -0.067 0.000 0.869 181 G HN 0.587 nan 8.290 nan 0.000 0.502 182 C N -1.067 118.220 119.300 -0.022 0.000 2.964 182 C HA 0.413 4.873 4.460 0.000 0.000 0.358 182 C C 0.956 175.942 174.990 -0.006 0.000 1.289 182 C CA 0.659 59.672 59.018 -0.009 0.000 1.856 182 C CB -0.293 27.437 27.740 -0.016 0.000 2.488 182 C HN 1.032 nan 8.230 nan 0.000 0.604 183 D N 0.684 121.075 120.400 -0.015 0.000 4.353 183 D HA -0.137 4.503 4.640 0.000 0.000 0.242 183 D C -0.166 176.143 176.300 0.014 0.000 1.063 183 D CA 0.679 54.680 54.000 0.002 0.000 1.224 183 D CB -0.553 40.256 40.800 0.014 0.000 0.831 183 D HN 0.420 nan 8.370 nan 0.000 0.405 184 V N 0.709 120.611 119.914 -0.019 0.000 3.003 184 V HA 0.499 4.619 4.120 0.000 0.000 0.305 184 V C 0.861 177.029 176.094 0.124 0.000 1.078 184 V CA -0.190 62.100 62.300 -0.017 0.000 1.083 184 V CB 1.700 33.391 31.823 -0.221 0.000 1.039 184 V HN 0.472 nan 8.190 nan 0.000 0.481 185 D N 2.145 122.731 120.400 0.309 0.000 2.767 185 D HA 0.504 5.144 4.640 0.000 0.000 0.241 185 D C -0.839 175.562 176.300 0.169 0.000 1.187 185 D CA 0.016 54.136 54.000 0.200 0.000 0.999 185 D CB -0.448 40.437 40.800 0.141 0.000 1.042 185 D HN 0.559 nan 8.370 nan 0.000 0.510 186 L N 2.734 124.024 121.223 0.112 0.000 2.406 186 L HA 0.498 4.838 4.340 0.000 0.000 0.272 186 L C -1.845 175.053 176.870 0.047 0.000 0.980 186 L CA -1.540 53.343 54.840 0.073 0.000 0.831 186 L CB 1.735 43.823 42.059 0.049 0.000 1.253 186 L HN 0.148 nan 8.230 nan 0.000 0.406 187 P HA 0.225 nan 4.420 nan 0.000 0.274 187 P C 0.459 177.781 177.300 0.037 0.000 1.264 187 P CA -0.320 62.802 63.100 0.035 0.000 0.795 187 P CB 0.659 32.377 31.700 0.030 0.000 1.064 188 A N -0.239 122.604 122.820 0.037 0.000 1.858 188 A HA -0.009 4.311 4.320 0.000 0.000 0.216 188 A C 0.929 178.539 177.584 0.043 0.000 1.190 188 A CA 1.663 53.725 52.037 0.042 0.000 0.617 188 A CB -0.711 18.312 19.000 0.038 0.000 0.827 188 A HN 0.376 nan 8.150 nan 0.000 0.443 189 V N -0.491 119.444 119.914 0.035 0.000 2.735 189 V HA 0.612 4.732 4.120 0.000 0.000 0.310 189 V C -0.371 175.742 176.094 0.030 0.000 1.061 189 V CA -0.539 61.781 62.300 0.034 0.000 0.913 189 V CB 2.152 33.992 31.823 0.029 0.000 1.005 189 V HN 0.386 nan 8.190 nan 0.000 0.428 190 S N 3.486 119.204 115.700 0.031 0.000 2.722 190 S HA 0.696 5.166 4.470 0.000 0.000 0.292 190 S C 1.101 175.720 174.600 0.031 0.000 1.135 190 S CA 0.089 58.308 58.200 0.031 0.000 1.003 190 S CB 1.733 64.953 63.200 0.032 0.000 1.067 190 S HN 1.137 nan 8.310 nan 0.000 0.546 191 A N 0.982 123.821 122.820 0.032 0.000 1.930 191 A HA 0.024 4.344 4.320 0.000 0.000 0.215 191 A C 1.831 179.442 177.584 0.044 0.000 1.176 191 A CA 1.239 53.296 52.037 0.034 0.000 0.632 191 A CB -0.416 18.603 19.000 0.030 0.000 0.819 191 A HN 0.746 nan 8.150 nan 0.000 0.445 192 K N -0.439 119.990 120.400 0.048 0.000 2.283 192 K HA -0.124 4.196 4.320 0.000 0.000 0.202 192 K C 0.966 177.608 176.600 0.070 0.000 1.048 192 K CA 1.326 57.650 56.287 0.062 0.000 0.948 192 K CB -0.020 32.513 32.500 0.056 0.000 0.742 192 K HN 0.429 nan 8.250 nan 0.000 0.458 193 D N -0.250 120.181 120.400 0.052 0.000 2.240 193 D HA -0.035 4.605 4.640 0.000 0.000 0.206 193 D C 1.710 178.026 176.300 0.028 0.000 0.963 193 D CA 0.619 54.642 54.000 0.038 0.000 0.863 193 D CB 0.223 41.041 40.800 0.031 0.000 0.973 193 D HN 0.134 nan 8.370 nan 0.000 0.501 194 R N 0.481 121.001 120.500 0.033 0.000 2.148 194 R HA -0.039 4.301 4.340 0.000 0.000 0.227 194 R C 2.046 178.370 176.300 0.039 0.000 1.103 194 R CA 0.385 56.501 56.100 0.027 0.000 0.983 194 R CB 0.155 30.470 30.300 0.024 0.000 0.874 194 R HN 0.026 nan 8.270 nan 0.000 0.451 195 V N 0.801 120.755 119.914 0.066 0.000 3.380 195 V HA -0.115 4.005 4.120 0.000 0.000 0.268 195 V C 0.693 176.878 176.094 0.152 0.000 1.168 195 V CA 1.371 63.725 62.300 0.090 0.000 1.156 195 V CB -0.193 31.705 31.823 0.126 0.000 0.785 195 V HN 0.214 nan 8.190 nan 0.000 0.487 196 D N -0.274 120.208 120.400 0.137 0.000 2.431 196 D HA 0.111 4.751 4.640 0.000 0.000 0.235 196 D C 2.056 178.328 176.300 -0.047 0.000 0.980 196 D CA 0.501 54.556 54.000 0.093 0.000 0.912 196 D CB 0.036 40.770 40.800 -0.110 0.000 1.056 196 D HN 0.270 nan 8.370 nan 0.000 0.494 197 L N 0.523 121.716 121.223 -0.050 0.000 2.005 197 L HA -0.146 4.194 4.340 0.000 0.000 0.207 197 L C 2.478 179.337 176.870 -0.018 0.000 1.072 197 L CA 1.100 55.903 54.840 -0.063 0.000 0.744 197 L CB -0.355 41.676 42.059 -0.046 0.000 0.895 197 L HN -0.014 nan 8.230 nan 0.000 0.433 198 Q N -0.230 119.578 119.800 0.013 0.000 2.248 198 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 198 Q C 1.996 178.019 176.000 0.038 0.000 0.984 198 Q CA 1.827 57.640 55.803 0.017 0.000 0.875 198 Q CB -0.254 28.497 28.738 0.022 0.000 0.910 198 Q HN 0.444 nan 8.270 nan 0.000 0.433 199 F N -0.586 119.314 119.950 -0.084 0.000 2.163 199 F HA 0.089 4.616 4.527 0.000 0.000 0.297 199 F C 1.827 177.610 175.800 -0.029 0.000 1.094 199 F CA 1.728 59.687 58.000 -0.068 0.000 1.290 199 F CB -0.673 38.282 39.000 -0.075 0.000 1.017 199 F HN 0.117 nan 8.300 nan 0.000 0.483 200 G N 0.148 108.881 108.800 -0.111 0.000 2.402 200 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 200 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 200 G C 1.727 176.514 174.900 -0.188 0.000 1.162 200 G CA 1.166 46.148 45.100 -0.197 0.000 0.777 200 G HN 0.320 nan 8.290 nan 0.000 0.539 201 V N 0.948 120.787 119.914 -0.126 0.000 2.282 201 V HA -0.248 3.872 4.120 0.000 0.000 0.249 201 V C 2.667 178.692 176.094 -0.115 0.000 1.057 201 V CA 2.407 64.648 62.300 -0.098 0.000 1.032 201 V CB -0.646 31.140 31.823 -0.062 0.000 0.645 201 V HN 0.477 nan 8.190 nan 0.000 0.447 202 E N -0.453 119.661 120.200 -0.143 0.000 2.072 202 E HA -0.198 4.152 4.350 0.000 0.000 0.191 202 E C 2.290 178.772 176.600 -0.197 0.000 0.985 202 E CA 1.006 57.319 56.400 -0.146 0.000 0.801 202 E CB -0.156 29.465 29.700 -0.132 0.000 0.750 202 E HN 0.514 nan 8.360 nan 0.000 0.452 203 Q N -0.541 119.063 119.800 -0.327 0.000 2.472 203 Q HA 0.018 4.358 4.340 0.000 0.000 0.208 203 Q C 0.827 176.712 176.000 -0.191 0.000 0.958 203 Q CA 0.864 56.474 55.803 -0.322 0.000 0.932 203 Q CB 0.781 29.182 28.738 -0.562 0.000 1.007 203 Q HN 0.417 nan 8.270 nan 0.000 0.508 204 G N 1.344 110.050 108.800 -0.157 0.000 2.248 204 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 204 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 204 G C 0.319 175.162 174.900 -0.094 0.000 1.082 204 G CA 0.263 45.300 45.100 -0.105 0.000 0.863 204 G HN 0.314 nan 8.290 nan 0.000 0.495 205 V N -2.949 116.901 119.914 -0.106 0.000 3.096 205 V HA 0.484 4.604 4.120 0.000 0.000 0.306 205 V C 1.092 177.137 176.094 -0.082 0.000 1.088 205 V CA 0.649 62.894 62.300 -0.091 0.000 1.129 205 V CB 1.143 32.904 31.823 -0.103 0.000 1.014 205 V HN 0.175 nan 8.190 nan 0.000 0.486 206 D N 1.804 122.155 120.400 -0.082 0.000 2.323 206 D HA 0.181 4.821 4.640 0.000 0.000 0.218 206 D C 0.683 176.938 176.300 -0.076 0.000 0.973 206 D CA 1.425 55.386 54.000 -0.065 0.000 0.890 206 D CB 0.593 41.365 40.800 -0.047 0.000 1.011 206 D HN 0.814 nan 8.370 nan 0.000 0.499 207 M N -0.588 118.933 119.600 -0.132 0.000 2.644 207 M HA 0.438 4.918 4.480 0.000 0.000 0.273 207 M C -2.020 174.120 176.300 -0.267 0.000 1.253 207 M CA -0.867 54.339 55.300 -0.156 0.000 0.852 207 M CB 2.905 35.431 32.600 -0.122 0.000 1.708 207 M HN -0.400 nan 8.290 nan 0.000 0.471 208 I N 2.270 122.723 120.570 -0.194 0.000 2.433 208 I HA 0.428 4.598 4.170 0.000 0.000 0.292 208 I C -1.358 174.739 176.117 -0.034 0.000 1.001 208 I CA -0.489 60.704 61.300 -0.178 0.000 1.119 208 I CB 1.502 39.458 38.000 -0.072 0.000 1.289 208 I HN 0.622 nan 8.210 nan 0.000 0.438 209 F N 4.364 124.322 119.950 0.014 0.000 2.359 209 F HA 0.451 4.978 4.527 0.000 0.000 0.355 209 F C 0.990 176.804 175.800 0.024 0.000 1.132 209 F CA -1.406 56.607 58.000 0.023 0.000 1.246 209 F CB 0.196 39.219 39.000 0.038 0.000 1.569 209 F HN 0.475 nan 8.300 nan 0.000 0.561 210 A N 2.011 124.946 122.820 0.192 0.000 2.476 210 A HA 0.398 4.718 4.320 0.000 0.000 0.275 210 A C 0.702 178.358 177.584 0.121 0.000 1.133 210 A CA -0.044 52.066 52.037 0.122 0.000 0.797 210 A CB -0.222 18.829 19.000 0.086 0.000 1.081 210 A HN 0.508 nan 8.150 nan 0.000 0.510 211 S N 1.322 117.111 115.700 0.149 0.000 2.592 211 S HA 0.449 4.919 4.470 0.000 0.000 0.271 211 S C 0.115 174.864 174.600 0.248 0.000 1.326 211 S CA -0.141 58.166 58.200 0.180 0.000 1.024 211 S CB -0.191 63.183 63.200 0.290 0.000 0.921 211 S HN 0.746 nan 8.310 nan 0.000 0.527 212 F N -0.112 119.857 119.950 0.033 0.000 3.067 212 F HA -0.161 4.366 4.527 -0.000 0.000 0.279 212 F C 0.171 175.985 175.800 0.024 0.000 0.945 212 F CA -0.178 57.837 58.000 0.024 0.000 0.948 212 F CB -1.313 37.701 39.000 0.024 0.000 0.898 212 F HN 0.373 nan 8.300 nan 0.000 0.746 213 I N 1.578 122.208 120.570 0.099 0.000 2.581 213 I HA -0.024 4.146 4.170 0.000 0.000 0.285 213 I C 1.574 177.728 176.117 0.063 0.000 1.129 213 I CA 0.618 61.963 61.300 0.074 0.000 1.397 213 I CB 0.733 38.757 38.000 0.041 0.000 1.399 213 I HN 0.400 nan 8.210 nan 0.000 0.537 214 R N 4.402 124.947 120.500 0.076 0.000 2.195 214 R HA 0.173 4.513 4.340 0.000 0.000 0.197 214 R C 0.457 176.784 176.300 0.044 0.000 0.990 214 R CA 0.063 56.203 56.100 0.066 0.000 1.048 214 R CB 0.201 30.550 30.300 0.083 0.000 0.997 214 R HN 0.603 nan 8.270 nan 0.000 0.502 215 S N -1.540 114.184 115.700 0.041 0.000 2.638 215 S HA 0.680 5.150 4.470 0.000 0.000 0.274 215 S C 0.524 175.140 174.600 0.026 0.000 1.157 215 S CA -0.571 57.647 58.200 0.030 0.000 0.826 215 S CB 1.609 64.828 63.200 0.031 0.000 1.139 215 S HN 0.078 nan 8.310 nan 0.000 0.474 216 A N 0.355 123.187 122.820 0.019 0.000 1.969 216 A HA 0.025 4.345 4.320 0.000 0.000 0.218 216 A C 1.896 179.491 177.584 0.019 0.000 1.169 216 A CA 1.645 53.693 52.037 0.017 0.000 0.635 216 A CB -1.046 17.961 19.000 0.012 0.000 0.810 216 A HN 0.963 nan 8.150 nan 0.000 0.445 217 E N -0.433 119.779 120.200 0.020 0.000 2.110 217 E HA -0.274 4.076 4.350 0.000 0.000 0.193 217 E C 2.161 178.775 176.600 0.024 0.000 0.988 217 E CA 1.392 57.804 56.400 0.020 0.000 0.804 217 E CB -0.134 29.578 29.700 0.020 0.000 0.745 217 E HN 0.783 nan 8.360 nan 0.000 0.458 218 Q N 0.033 119.851 119.800 0.029 0.000 2.119 218 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 218 Q C 2.162 178.182 176.000 0.033 0.000 0.972 218 Q CA 1.540 57.364 55.803 0.035 0.000 0.847 218 Q CB 0.197 28.962 28.738 0.045 0.000 0.903 218 Q HN 0.231 nan 8.270 nan 0.000 0.433 219 V N 0.424 120.356 119.914 0.030 0.000 2.287 219 V HA -0.228 3.892 4.120 0.000 0.000 0.248 219 V C 2.337 178.445 176.094 0.023 0.000 1.053 219 V CA 1.932 64.249 62.300 0.028 0.000 1.027 219 V CB -1.294 30.544 31.823 0.025 0.000 0.646 219 V HN 0.607 nan 8.190 nan 0.000 0.447 220 G N -0.317 108.494 108.800 0.020 0.000 2.422 220 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 220 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 220 G C 1.187 176.096 174.900 0.016 0.000 1.146 220 G CA 0.954 46.064 45.100 0.016 0.000 0.769 220 G HN 0.510 nan 8.290 nan 0.000 0.547 221 D N 0.299 120.710 120.400 0.018 0.000 2.144 221 D HA -0.092 4.548 4.640 0.000 0.000 0.199 221 D C 2.725 179.035 176.300 0.017 0.000 0.984 221 D CA 0.705 54.716 54.000 0.018 0.000 0.834 221 D CB -0.277 40.536 40.800 0.022 0.000 0.955 221 D HN 0.256 nan 8.370 nan 0.000 0.465 222 V N 0.445 120.370 119.914 0.018 0.000 2.453 222 V HA -0.147 3.973 4.120 0.000 0.000 0.247 222 V C 2.460 178.558 176.094 0.007 0.000 1.048 222 V CA 1.311 63.619 62.300 0.014 0.000 1.049 222 V CB -0.401 31.434 31.823 0.020 0.000 0.672 222 V HN 0.087 nan 8.190 nan 0.000 0.457 223 R N 0.496 121.001 120.500 0.009 0.000 2.073 223 R HA -0.168 4.172 4.340 0.000 0.000 0.229 223 R C 2.337 178.639 176.300 0.004 0.000 1.120 223 R CA 1.529 57.633 56.100 0.005 0.000 0.967 223 R CB -0.136 30.169 30.300 0.008 0.000 0.862 223 R HN 0.314 nan 8.270 nan 0.000 0.436 224 K N 0.355 120.759 120.400 0.006 0.000 2.148 224 K HA 0.024 4.344 4.320 0.000 0.000 0.204 224 K C 1.646 178.249 176.600 0.005 0.000 1.050 224 K CA 1.467 57.757 56.287 0.006 0.000 0.942 224 K CB -0.190 32.315 32.500 0.008 0.000 0.724 224 K HN 0.271 nan 8.250 nan 0.000 0.446 225 A N 0.266 123.089 122.820 0.005 0.000 2.015 225 A HA -0.041 4.279 4.320 0.000 0.000 0.219 225 A C 1.988 179.571 177.584 -0.002 0.000 1.163 225 A CA 1.094 53.133 52.037 0.004 0.000 0.646 225 A CB -0.511 18.493 19.000 0.006 0.000 0.806 225 A HN 0.307 nan 8.150 nan 0.000 0.448 226 L N -1.235 119.984 121.223 -0.006 0.000 2.291 226 L HA 0.142 4.482 4.340 0.000 0.000 0.214 226 L C 1.593 178.457 176.870 -0.010 0.000 1.120 226 L CA 0.444 55.277 54.840 -0.013 0.000 0.799 226 L CB -0.939 41.110 42.059 -0.017 0.000 0.925 226 L HN 0.640 nan 8.230 nan 0.000 0.446 227 G N 0.361 109.158 108.800 -0.005 0.000 2.750 227 G HA2 -0.249 3.711 3.960 0.000 0.000 0.228 227 G HA3 -0.249 3.711 3.960 0.000 0.000 0.228 227 G C -1.940 172.958 174.900 -0.004 0.000 1.367 227 G CA -0.135 44.963 45.100 -0.003 0.000 0.871 227 G HN 0.133 nan 8.290 nan 0.000 0.560 228 P HA 0.096 nan 4.420 nan 0.000 0.235 228 P C 1.363 178.660 177.300 -0.005 0.000 1.177 228 P CA 0.925 64.024 63.100 -0.002 0.000 0.785 228 P CB 0.133 31.833 31.700 -0.000 0.000 0.885 229 K N 0.050 120.444 120.400 -0.009 0.000 2.217 229 K HA 0.078 4.398 4.320 0.000 0.000 0.202 229 K C 1.567 178.155 176.600 -0.019 0.000 1.051 229 K CA 1.008 57.287 56.287 -0.014 0.000 0.952 229 K CB -0.493 31.997 32.500 -0.017 0.000 0.736 229 K HN 0.184 nan 8.250 nan 0.000 0.453 230 G N 2.123 110.911 108.800 -0.020 0.000 5.001 230 G HA2 0.158 4.118 3.960 0.000 0.000 0.304 230 G HA3 0.158 4.118 3.960 0.000 0.000 0.304 230 G C 0.727 175.617 174.900 -0.017 0.000 1.400 230 G CA -0.556 44.530 45.100 -0.025 0.000 1.029 230 G HN 0.219 nan 8.290 nan 0.000 0.584 231 R N -1.176 119.318 120.500 -0.010 0.000 2.200 231 R HA 0.136 4.476 4.340 0.000 0.000 0.208 231 R C 0.717 177.016 176.300 -0.002 0.000 1.033 231 R CA 0.828 56.926 56.100 -0.004 0.000 1.000 231 R CB 0.123 30.424 30.300 0.001 0.000 0.906 231 R HN 0.081 nan 8.270 nan 0.000 0.462 232 D N 1.256 121.653 120.400 -0.004 0.000 2.249 232 D HA 0.076 4.716 4.640 0.000 0.000 0.205 232 D C 0.571 176.868 176.300 -0.005 0.000 0.962 232 D CA 0.414 54.414 54.000 -0.000 0.000 0.860 232 D CB 0.065 40.866 40.800 0.001 0.000 0.955 232 D HN 0.230 nan 8.370 nan 0.000 0.505 233 I N 1.993 122.553 120.570 -0.016 0.000 2.742 233 I HA -0.098 4.072 4.170 0.000 0.000 0.287 233 I C 0.909 177.016 176.117 -0.017 0.000 1.186 233 I CA 0.131 61.414 61.300 -0.027 0.000 1.417 233 I CB 0.202 38.175 38.000 -0.045 0.000 1.377 233 I HN -0.229 nan 8.210 nan 0.000 0.556 234 M N 6.933 126.526 119.600 -0.012 0.000 2.243 234 M HA 0.297 4.777 4.480 0.000 0.000 0.341 234 M C -0.300 176.007 176.300 0.012 0.000 1.130 234 M CA 0.342 55.648 55.300 0.009 0.000 1.162 234 M CB 0.638 33.254 32.600 0.026 0.000 1.497 234 M HN 0.415 nan 8.290 nan 0.000 0.456 235 I N 3.841 124.432 120.570 0.034 0.000 2.354 235 I HA 0.305 4.475 4.170 0.000 0.000 0.286 235 I C -0.683 175.488 176.117 0.090 0.000 1.007 235 I CA -0.512 60.819 61.300 0.051 0.000 1.167 235 I CB 1.032 39.053 38.000 0.036 0.000 1.320 235 I HN 0.451 nan 8.210 nan 0.000 0.458 236 I N 5.670 126.337 120.570 0.161 0.000 2.312 236 I HA 0.227 4.397 4.170 0.000 0.000 0.290 236 I C -0.128 176.075 176.117 0.143 0.000 1.008 236 I CA -0.489 60.924 61.300 0.188 0.000 1.226 236 I CB 1.119 39.331 38.000 0.353 0.000 1.371 236 I HN 0.518 nan 8.210 nan 0.000 0.468 237 C N 6.534 125.874 119.300 0.068 0.000 2.303 237 C HA 0.261 4.721 4.460 0.000 0.000 0.341 237 C C 0.931 175.918 174.990 -0.004 0.000 1.244 237 C CA -0.871 58.170 59.018 0.039 0.000 1.765 237 C CB -0.549 27.207 27.740 0.027 0.000 2.379 237 C HN 0.598 nan 8.230 nan 0.000 0.530 238 K N 3.969 124.361 120.400 -0.013 0.000 2.316 238 K HA 0.382 4.702 4.320 0.000 0.000 0.289 238 K C -0.229 176.300 176.600 -0.118 0.000 1.070 238 K CA -0.064 56.175 56.287 -0.080 0.000 0.928 238 K CB 0.470 32.921 32.500 -0.082 0.000 1.039 238 K HN 0.532 nan 8.250 nan 0.000 0.480 239 I N 4.260 124.754 120.570 -0.127 0.000 2.301 239 I HA 0.054 4.224 4.170 0.000 0.000 0.292 239 I C 0.785 176.783 176.117 -0.198 0.000 1.046 239 I CA 0.155 61.374 61.300 -0.134 0.000 1.282 239 I CB 0.433 38.377 38.000 -0.094 0.000 1.409 239 I HN 0.802 nan 8.210 nan 0.000 0.484 240 E N 4.937 124.969 120.200 -0.280 0.000 2.858 240 E HA 0.152 4.502 4.350 0.000 0.000 0.195 240 E C -0.443 175.999 176.600 -0.263 0.000 0.952 240 E CA -0.507 55.673 56.400 -0.366 0.000 1.294 240 E CB 0.456 29.758 29.700 -0.663 0.000 1.048 240 E HN 0.671 nan 8.360 nan 0.000 0.485 241 N N 0.108 118.740 118.700 -0.114 0.000 2.610 241 N HA 0.054 4.794 4.740 0.000 0.000 0.264 241 N C 0.325 175.862 175.510 0.046 0.000 1.348 241 N CA -0.582 52.486 53.050 0.029 0.000 0.819 241 N CB 1.095 39.672 38.487 0.150 0.000 1.521 241 N HN -0.088 nan 8.380 nan 0.000 0.497 242 H N 0.267 119.338 119.070 0.000 0.000 2.319 242 H HA -0.087 4.469 4.556 0.000 0.000 0.297 242 H C 1.029 176.357 175.328 -0.000 0.000 1.097 242 H CA 2.359 58.404 56.048 -0.005 0.000 1.285 242 H CB 0.454 30.216 29.762 -0.001 0.000 1.368 242 H HN 0.628 nan 8.280 nan 0.000 0.495 243 Q N -0.771 119.123 119.800 0.158 0.000 2.119 243 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 243 Q C 2.561 178.579 176.000 0.031 0.000 0.972 243 Q CA 0.842 56.703 55.803 0.097 0.000 0.847 243 Q CB -0.121 28.677 28.738 0.101 0.000 0.903 243 Q HN 0.514 nan 8.270 nan 0.000 0.433 244 G N 0.244 109.057 108.800 0.022 0.000 2.442 244 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 244 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 244 G C 1.466 176.342 174.900 -0.039 0.000 1.141 244 G CA 0.917 46.013 45.100 -0.007 0.000 0.763 244 G HN 0.204 nan 8.290 nan 0.000 0.554 245 V N 0.091 119.963 119.914 -0.070 0.000 2.323 245 V HA -0.166 3.954 4.120 0.000 0.000 0.244 245 V C 2.694 178.733 176.094 -0.091 0.000 1.041 245 V CA 2.028 64.269 62.300 -0.097 0.000 1.025 245 V CB -0.500 31.233 31.823 -0.150 0.000 0.656 245 V HN 0.429 nan 8.190 nan 0.000 0.451 246 Q N 0.358 120.100 119.800 -0.097 0.000 2.181 246 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 246 Q C 0.872 176.855 176.000 -0.028 0.000 0.980 246 Q CA 1.354 57.118 55.803 -0.064 0.000 0.862 246 Q CB 0.041 28.765 28.738 -0.024 0.000 0.905 246 Q HN 0.623 nan 8.270 nan 0.000 0.429 247 N N 0.253 118.942 118.700 -0.017 0.000 2.458 247 N HA 0.046 4.786 4.740 0.000 0.000 0.274 247 N C 0.484 175.987 175.510 -0.012 0.000 1.242 247 N CA 0.027 53.073 53.050 -0.007 0.000 0.904 247 N CB 0.678 39.169 38.487 0.007 0.000 1.206 247 N HN 0.204 nan 8.380 nan 0.000 0.510 248 I N 0.869 121.426 120.570 -0.022 0.000 2.493 248 I HA -0.118 4.052 4.170 0.000 0.000 0.254 248 I C 0.599 176.706 176.117 -0.016 0.000 1.160 248 I CA 1.307 62.593 61.300 -0.023 0.000 1.445 248 I CB 0.149 38.129 38.000 -0.033 0.000 1.086 248 I HN -0.092 nan 8.210 nan 0.000 0.433 249 D N -0.393 119.998 120.400 -0.016 0.000 2.504 249 D HA 0.094 4.734 4.640 0.000 0.000 0.243 249 D C 1.429 177.724 176.300 -0.009 0.000 1.203 249 D CA 0.808 54.800 54.000 -0.013 0.000 0.847 249 D CB 0.010 40.801 40.800 -0.015 0.000 0.973 249 D HN 0.527 nan 8.370 nan 0.000 0.490 250 S N -2.207 113.490 115.700 -0.006 0.000 2.590 250 S HA 0.115 4.585 4.470 0.000 0.000 0.281 250 S C 1.596 176.197 174.600 0.002 0.000 1.068 250 S CA -0.307 57.892 58.200 -0.002 0.000 1.193 250 S CB -0.109 63.091 63.200 0.001 0.000 1.040 250 S HN 0.106 nan 8.310 nan 0.000 0.544 251 I N 2.310 122.881 120.570 0.001 0.000 2.333 251 I HA 0.061 4.231 4.170 0.000 0.000 0.246 251 I C 2.118 178.238 176.117 0.005 0.000 1.106 251 I CA 1.144 62.447 61.300 0.005 0.000 1.411 251 I CB -0.295 37.707 38.000 0.003 0.000 1.082 251 I HN 0.247 nan 8.210 nan 0.000 0.420 252 I N 0.620 121.191 120.570 0.001 0.000 2.394 252 I HA -0.246 3.924 4.170 0.000 0.000 0.251 252 I C 2.518 178.638 176.117 0.005 0.000 1.136 252 I CA 1.069 62.371 61.300 0.002 0.000 1.425 252 I CB -0.380 37.619 38.000 -0.002 0.000 1.079 252 I HN 0.230 nan 8.210 nan 0.000 0.425 253 E N 1.518 121.720 120.200 0.003 0.000 2.058 253 E HA -0.249 4.101 4.350 0.000 0.000 0.194 253 E C 2.066 178.670 176.600 0.007 0.000 0.997 253 E CA 1.582 57.984 56.400 0.003 0.000 0.801 253 E CB 0.036 29.736 29.700 -0.000 0.000 0.746 253 E HN 0.330 nan 8.360 nan 0.000 0.450 254 E N 0.144 120.350 120.200 0.009 0.000 2.190 254 E HA 0.023 4.373 4.350 0.000 0.000 0.191 254 E C 0.760 177.370 176.600 0.017 0.000 0.978 254 E CA 0.658 57.066 56.400 0.012 0.000 0.839 254 E CB 0.020 29.728 29.700 0.013 0.000 0.787 254 E HN 0.297 nan 8.360 nan 0.000 0.473 255 S N 0.713 116.424 115.700 0.019 0.000 2.645 255 S HA 0.172 4.642 4.470 0.000 0.000 0.266 255 S C 0.530 175.146 174.600 0.028 0.000 1.258 255 S CA -0.605 57.611 58.200 0.026 0.000 0.990 255 S CB 1.138 64.355 63.200 0.028 0.000 0.967 255 S HN -0.114 nan 8.310 nan 0.000 0.556 256 D N 0.351 120.773 120.400 0.037 0.000 2.340 256 D HA 0.352 4.992 4.640 0.000 0.000 0.217 256 D C 0.703 177.031 176.300 0.046 0.000 1.081 256 D CA 0.578 54.602 54.000 0.039 0.000 0.842 256 D CB 0.402 41.227 40.800 0.042 0.000 0.934 256 D HN 0.821 nan 8.370 nan 0.000 0.511 257 G N 0.195 109.022 108.800 0.045 0.000 2.328 257 G HA2 0.278 4.238 3.960 0.000 0.000 0.299 257 G HA3 0.278 4.238 3.960 0.000 0.000 0.299 257 G C -1.786 173.131 174.900 0.027 0.000 1.435 257 G CA -0.759 44.364 45.100 0.040 0.000 0.865 257 G HN -0.073 nan 8.290 nan 0.000 0.601 258 I N 0.739 121.311 120.570 0.003 0.000 2.646 258 I HA 0.609 4.779 4.170 0.000 0.000 0.299 258 I C -0.007 176.073 176.117 -0.061 0.000 1.036 258 I CA -0.839 60.448 61.300 -0.022 0.000 1.074 258 I CB 1.932 39.918 38.000 -0.024 0.000 1.258 258 I HN 0.630 nan 8.210 nan 0.000 0.430 259 M N 5.179 124.722 119.600 -0.094 0.000 2.311 259 M HA 0.420 4.900 4.480 0.000 0.000 0.325 259 M C -1.285 174.941 176.300 -0.122 0.000 1.061 259 M CA -0.794 54.416 55.300 -0.150 0.000 0.957 259 M CB 1.823 34.270 32.600 -0.255 0.000 1.646 259 M HN 0.238 nan 8.290 nan 0.000 0.434 260 V N 4.729 124.577 119.914 -0.110 0.000 2.313 260 V HA 0.274 4.394 4.120 0.000 0.000 0.252 260 V C 0.590 176.619 176.094 -0.108 0.000 1.112 260 V CA -0.479 61.764 62.300 -0.096 0.000 0.984 260 V CB -0.081 31.699 31.823 -0.070 0.000 1.157 260 V HN 0.864 nan 8.190 nan 0.000 0.493 261 A N 5.602 128.345 122.820 -0.128 0.000 3.004 261 A HA 0.318 4.638 4.320 0.000 0.000 0.286 261 A C 1.502 179.017 177.584 -0.115 0.000 1.632 261 A CA -0.380 51.577 52.037 -0.134 0.000 1.339 261 A CB -0.374 18.516 19.000 -0.183 0.000 1.136 261 A HN 0.833 nan 8.150 nan 0.000 0.577 262 R N 1.298 121.749 120.500 -0.081 0.000 2.152 262 R HA -0.125 4.215 4.340 0.000 0.000 0.232 262 R C 2.251 178.521 176.300 -0.050 0.000 1.117 262 R CA 1.200 57.262 56.100 -0.063 0.000 0.981 262 R CB -0.150 30.122 30.300 -0.046 0.000 0.870 262 R HN 0.686 nan 8.270 nan 0.000 0.451 263 G N 1.797 110.574 108.800 -0.039 0.000 2.587 263 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 263 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 263 G C 0.999 175.894 174.900 -0.010 0.000 1.240 263 G CA 1.223 46.318 45.100 -0.009 0.000 0.794 263 G HN 0.236 nan 8.290 nan 0.000 0.580 264 D N 0.014 120.395 120.400 -0.032 0.000 2.162 264 D HA 0.004 4.645 4.640 0.000 0.000 0.203 264 D C 2.559 178.825 176.300 -0.057 0.000 0.967 264 D CA 0.150 54.141 54.000 -0.015 0.000 0.840 264 D CB -0.063 40.714 40.800 -0.039 0.000 0.972 264 D HN 0.205 nan 8.370 nan 0.000 0.482 265 L N 1.052 122.211 121.223 -0.106 0.000 2.079 265 L HA -0.128 4.212 4.340 0.000 0.000 0.210 265 L C 2.273 179.102 176.870 -0.069 0.000 1.081 265 L CA 1.413 56.196 54.840 -0.094 0.000 0.752 265 L CB -0.414 41.582 42.059 -0.104 0.000 0.896 265 L HN 0.052 nan 8.230 nan 0.000 0.433 266 G N -1.633 107.130 108.800 -0.062 0.000 2.559 266 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 266 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 266 G C 1.285 176.135 174.900 -0.083 0.000 1.126 266 G CA 0.902 45.967 45.100 -0.059 0.000 0.778 266 G HN 0.370 nan 8.290 nan 0.000 0.543 267 V N -0.522 119.332 119.914 -0.099 0.000 3.048 267 V HA 0.118 4.238 4.120 0.000 0.000 0.241 267 V C 2.238 178.194 176.094 -0.231 0.000 1.129 267 V CA 1.187 63.369 62.300 -0.196 0.000 1.128 267 V CB 0.264 31.991 31.823 -0.159 0.000 0.849 267 V HN 0.342 nan 8.190 nan 0.000 0.475 268 E N 0.321 120.455 120.200 -0.109 0.000 2.072 268 E HA -0.075 4.275 4.350 0.000 0.000 0.191 268 E C 0.473 177.057 176.600 -0.028 0.000 0.985 268 E CA 0.915 57.282 56.400 -0.054 0.000 0.801 268 E CB 0.140 29.852 29.700 0.021 0.000 0.750 268 E HN 0.473 nan 8.360 nan 0.000 0.452 269 I N 0.885 121.435 120.570 -0.032 0.000 2.460 269 I HA 0.278 4.448 4.170 0.000 0.000 0.298 269 I C -2.355 173.734 176.117 -0.046 0.000 0.989 269 I CA -3.018 58.275 61.300 -0.012 0.000 1.173 269 I CB 1.669 39.656 38.000 -0.023 0.000 1.338 269 I HN -0.113 nan 8.210 nan 0.000 0.456 270 P HA 0.011 nan 4.420 nan 0.000 0.262 270 P C 0.252 177.528 177.300 -0.041 0.000 1.182 270 P CA 0.160 63.235 63.100 -0.041 0.000 0.761 270 P CB 0.543 32.230 31.700 -0.022 0.000 0.795 271 A N 5.233 128.026 122.820 -0.045 0.000 1.940 271 A HA -0.275 4.045 4.320 0.000 0.000 0.221 271 A C 1.902 179.467 177.584 -0.032 0.000 1.190 271 A CA 2.096 54.109 52.037 -0.040 0.000 0.647 271 A CB -0.949 18.029 19.000 -0.036 0.000 0.821 271 A HN 0.676 nan 8.150 nan 0.000 0.457 272 E N 0.014 120.198 120.200 -0.027 0.000 2.274 272 E HA -0.167 4.183 4.350 0.000 0.000 0.194 272 E C 1.270 177.856 176.600 -0.024 0.000 0.996 272 E CA 1.168 57.554 56.400 -0.023 0.000 0.840 272 E CB -0.370 29.318 29.700 -0.019 0.000 0.772 272 E HN 0.618 nan 8.360 nan 0.000 0.491 273 K N 1.052 121.435 120.400 -0.028 0.000 2.365 273 K HA 0.037 4.357 4.320 0.000 0.000 0.199 273 K C 2.205 178.783 176.600 -0.038 0.000 1.045 273 K CA 0.592 56.859 56.287 -0.032 0.000 0.962 273 K CB -0.029 32.452 32.500 -0.033 0.000 0.759 273 K HN 0.047 nan 8.250 nan 0.000 0.469 274 V N 1.521 121.413 119.914 -0.038 0.000 2.407 274 V HA -0.217 3.903 4.120 0.000 0.000 0.248 274 V C 2.447 178.520 176.094 -0.034 0.000 1.055 274 V CA 1.398 63.673 62.300 -0.041 0.000 1.049 274 V CB -0.486 31.312 31.823 -0.041 0.000 0.662 274 V HN -0.001 nan 8.190 nan 0.000 0.455 275 V N -0.101 119.797 119.914 -0.026 0.000 2.332 275 V HA -0.240 3.880 4.120 0.000 0.000 0.248 275 V C 2.362 178.444 176.094 -0.021 0.000 1.055 275 V CA 2.046 64.335 62.300 -0.019 0.000 1.038 275 V CB -0.779 31.036 31.823 -0.014 0.000 0.651 275 V HN 0.434 nan 8.190 nan 0.000 0.450 276 V N 0.476 120.374 119.914 -0.027 0.000 2.323 276 V HA -0.172 3.948 4.120 0.000 0.000 0.244 276 V C 2.796 178.868 176.094 -0.035 0.000 1.041 276 V CA 1.812 64.094 62.300 -0.030 0.000 1.025 276 V CB -1.343 30.461 31.823 -0.032 0.000 0.656 276 V HN 0.521 nan 8.190 nan 0.000 0.451 277 A N -0.585 122.209 122.820 -0.043 0.000 1.892 277 A HA -0.360 3.960 4.320 0.000 0.000 0.218 277 A C 2.281 179.839 177.584 -0.042 0.000 1.188 277 A CA 2.442 54.449 52.037 -0.050 0.000 0.631 277 A CB -0.700 18.263 19.000 -0.062 0.000 0.822 277 A HN 0.604 nan 8.150 nan 0.000 0.447 278 Q N -0.295 119.484 119.800 -0.036 0.000 2.077 278 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 278 Q C 2.067 178.057 176.000 -0.018 0.000 0.989 278 Q CA 2.228 58.014 55.803 -0.028 0.000 0.853 278 Q CB -0.164 28.562 28.738 -0.021 0.000 0.907 278 Q HN 0.728 nan 8.270 nan 0.000 0.418 279 K N -0.064 120.326 120.400 -0.016 0.000 2.032 279 K HA -0.163 4.157 4.320 0.000 0.000 0.209 279 K C 2.109 178.696 176.600 -0.022 0.000 1.048 279 K CA 1.696 57.974 56.287 -0.015 0.000 0.927 279 K CB -0.220 32.268 32.500 -0.020 0.000 0.712 279 K HN 0.300 nan 8.250 nan 0.000 0.441 280 I N 1.256 121.809 120.570 -0.029 0.000 2.163 280 I HA -0.274 3.896 4.170 0.000 0.000 0.240 280 I C 2.282 178.383 176.117 -0.027 0.000 1.081 280 I CA 1.178 62.459 61.300 -0.032 0.000 1.353 280 I CB -0.451 37.526 38.000 -0.038 0.000 1.054 280 I HN 0.083 nan 8.210 nan 0.000 0.407 281 L N 0.606 121.812 121.223 -0.028 0.000 2.012 281 L HA -0.225 4.115 4.340 0.000 0.000 0.210 281 L C 2.626 179.489 176.870 -0.012 0.000 1.073 281 L CA 1.679 56.504 54.840 -0.026 0.000 0.748 281 L CB -0.674 41.364 42.059 -0.035 0.000 0.891 281 L HN 0.237 nan 8.230 nan 0.000 0.431 282 I N -0.659 119.909 120.570 -0.004 0.000 2.226 282 I HA -0.257 3.913 4.170 0.000 0.000 0.245 282 I C 2.711 178.848 176.117 0.033 0.000 1.100 282 I CA 1.094 62.406 61.300 0.019 0.000 1.374 282 I CB -0.259 37.761 38.000 0.034 0.000 1.057 282 I HN 0.167 nan 8.210 nan 0.000 0.413 283 S N 0.575 116.282 115.700 0.012 0.000 2.348 283 S HA -0.179 4.291 4.470 0.000 0.000 0.221 283 S C 1.976 176.576 174.600 -0.000 0.000 1.033 283 S CA 1.288 59.487 58.200 -0.001 0.000 1.010 283 S CB -0.175 63.003 63.200 -0.037 0.000 0.891 283 S HN 0.332 nan 8.310 nan 0.000 0.442 284 K N 0.240 120.635 120.400 -0.009 0.000 2.074 284 K HA -0.141 4.180 4.320 0.000 0.000 0.209 284 K C 2.358 178.957 176.600 -0.001 0.000 1.048 284 K CA 1.516 57.797 56.287 -0.010 0.000 0.926 284 K CB -0.448 32.043 32.500 -0.015 0.000 0.713 284 K HN 0.375 nan 8.250 nan 0.000 0.444 285 C N 0.815 120.118 119.300 0.005 0.000 2.429 285 C HA -0.070 4.390 4.460 0.000 0.000 0.277 285 C C 2.206 177.206 174.990 0.017 0.000 1.262 285 C CA 0.744 59.768 59.018 0.010 0.000 1.733 285 C CB -1.259 26.487 27.740 0.010 0.000 2.010 285 C HN 0.543 nan 8.230 nan 0.000 0.483 286 N N 0.575 119.299 118.700 0.041 0.000 2.166 286 N HA -0.126 4.614 4.740 0.000 0.000 0.186 286 N C 1.507 177.026 175.510 0.016 0.000 1.019 286 N CA 1.245 54.336 53.050 0.069 0.000 0.856 286 N CB -0.072 38.531 38.487 0.193 0.000 0.993 286 N HN 0.341 nan 8.380 nan 0.000 0.426 287 V N 0.998 120.914 119.914 0.003 0.000 2.379 287 V HA -0.099 4.021 4.120 0.000 0.000 0.245 287 V C 2.256 178.335 176.094 -0.026 0.000 1.044 287 V CA 1.712 63.999 62.300 -0.022 0.000 1.036 287 V CB -0.679 31.136 31.823 -0.014 0.000 0.664 287 V HN 0.323 nan 8.190 nan 0.000 0.453 288 A N -0.341 122.472 122.820 -0.012 0.000 2.066 288 A HA 0.291 4.611 4.320 0.000 0.000 0.218 288 A C 2.005 179.584 177.584 -0.008 0.000 1.157 288 A CA 1.240 53.274 52.037 -0.005 0.000 0.670 288 A CB -0.607 18.394 19.000 0.001 0.000 0.804 288 A HN 1.325 nan 8.150 nan 0.000 0.453 289 G N -0.681 108.107 108.800 -0.021 0.000 2.149 289 G HA2 -0.210 3.750 3.960 0.000 0.000 0.235 289 G HA3 -0.210 3.750 3.960 0.000 0.000 0.235 289 G C -0.119 174.781 174.900 0.001 0.000 1.018 289 G CA 0.352 45.438 45.100 -0.024 0.000 0.728 289 G HN 0.563 nan 8.290 nan 0.000 0.508 290 K N 0.364 120.767 120.400 0.006 0.000 2.221 290 K HA 0.464 4.784 4.320 0.000 0.000 0.258 290 K C -2.782 173.827 176.600 0.016 0.000 0.944 290 K CA -2.092 54.204 56.287 0.015 0.000 0.823 290 K CB 2.355 34.865 32.500 0.016 0.000 1.113 290 K HN -0.050 nan 8.250 nan 0.000 0.431 291 P HA -0.046 nan 4.420 nan 0.000 0.262 291 P C -0.704 176.607 177.300 0.018 0.000 1.182 291 P CA -0.137 62.978 63.100 0.024 0.000 0.761 291 P CB 0.567 32.292 31.700 0.042 0.000 0.795 292 V N 5.523 125.441 119.914 0.007 0.000 2.680 292 V HA 0.551 4.671 4.120 0.000 0.000 0.309 292 V C -0.695 175.383 176.094 -0.026 0.000 1.052 292 V CA -0.900 61.395 62.300 -0.009 0.000 0.908 292 V CB 1.412 33.235 31.823 -0.001 0.000 1.001 292 V HN 0.287 nan 8.190 nan 0.000 0.431 293 I N 5.870 126.403 120.570 -0.062 0.000 2.474 293 I HA 0.469 4.639 4.170 0.000 0.000 0.294 293 I C -0.465 175.598 176.117 -0.090 0.000 1.005 293 I CA -0.435 60.810 61.300 -0.091 0.000 1.113 293 I CB 1.769 39.660 38.000 -0.181 0.000 1.289 293 I HN 0.613 nan 8.210 nan 0.000 0.436 294 C N 6.050 125.308 119.300 -0.069 0.000 2.303 294 C HA 0.884 5.344 4.460 0.000 0.000 0.326 294 C C 0.400 175.349 174.990 -0.068 0.000 1.285 294 C CA -0.065 58.916 59.018 -0.062 0.000 1.675 294 C CB -0.369 27.348 27.740 -0.038 0.000 2.289 294 C HN 0.884 nan 8.230 nan 0.000 0.512 295 A N 4.350 127.125 122.820 -0.075 0.000 2.386 295 A HA 0.931 5.251 4.320 0.000 0.000 0.308 295 A C -0.028 177.531 177.584 -0.043 0.000 1.128 295 A CA -0.150 51.846 52.037 -0.068 0.000 0.789 295 A CB 0.796 19.735 19.000 -0.102 0.000 1.325 295 A HN 1.436 nan 8.150 nan 0.000 0.437 296 T N 0.995 115.534 114.554 -0.024 0.000 0.564 296 T HA -0.114 4.236 4.350 0.000 0.000 0.771 296 T C 0.077 174.774 174.700 -0.004 0.000 0.992 296 T CA 1.060 63.156 62.100 -0.007 0.000 4.064 296 T CB -1.281 67.583 68.868 -0.007 0.000 2.295 296 T HN 1.454 nan 8.240 nan 0.000 0.396 297 Q N -0.080 119.723 119.800 0.006 0.000 2.494 297 Q HA -0.257 4.083 4.340 0.000 0.000 0.266 297 Q C 1.505 177.506 176.000 0.000 0.000 1.053 297 Q CA 1.399 57.208 55.803 0.009 0.000 1.029 297 Q CB -0.984 27.762 28.738 0.013 0.000 1.423 297 Q HN 0.836 nan 8.270 nan 0.000 0.516 298 M N -0.856 118.740 119.600 -0.006 0.000 2.156 298 M HA -0.047 4.433 4.480 0.000 0.000 0.264 298 M C 1.229 177.521 176.300 -0.014 0.000 1.067 298 M CA 1.478 56.772 55.300 -0.011 0.000 1.131 298 M CB 0.108 32.701 32.600 -0.013 0.000 1.368 298 M HN 0.263 nan 8.290 nan 0.000 0.416 299 L N -0.199 121.015 121.223 -0.015 0.000 3.291 299 L HA 0.184 4.524 4.340 0.000 0.000 0.307 299 L C 1.308 178.164 176.870 -0.023 0.000 1.303 299 L CA -0.332 54.491 54.840 -0.029 0.000 0.949 299 L CB 0.379 42.418 42.059 -0.034 0.000 1.375 299 L HN 0.048 nan 8.230 nan 0.000 0.596 300 E N 1.469 121.670 120.200 0.001 0.000 2.108 300 E HA -0.291 4.059 4.350 0.000 0.000 0.203 300 E C 2.179 178.812 176.600 0.055 0.000 1.022 300 E CA 2.353 58.769 56.400 0.027 0.000 0.823 300 E CB 0.111 29.850 29.700 0.065 0.000 0.744 300 E HN 0.504 nan 8.360 nan 0.000 0.456 301 S N -0.712 115.046 115.700 0.096 0.000 2.447 301 S HA -0.114 4.356 4.470 0.000 0.000 0.233 301 S C 1.910 176.577 174.600 0.113 0.000 1.006 301 S CA 1.060 59.383 58.200 0.205 0.000 0.957 301 S CB -0.274 63.000 63.200 0.122 0.000 0.773 301 S HN 0.311 nan 8.310 nan 0.000 0.507 302 M N 1.545 121.131 119.600 -0.022 0.000 2.686 302 M HA 0.003 4.483 4.480 0.000 0.000 0.246 302 M C 1.292 177.559 176.300 -0.055 0.000 1.096 302 M CA 0.720 55.986 55.300 -0.056 0.000 1.076 302 M CB -0.665 31.883 32.600 -0.087 0.000 1.504 302 M HN 0.421 nan 8.290 nan 0.000 0.524 303 T N -0.626 113.771 114.554 -0.262 0.000 2.962 303 T HA -0.117 4.233 4.350 0.000 0.000 0.270 303 T C 0.807 175.215 174.700 -0.486 0.000 1.088 303 T CA 1.216 63.017 62.100 -0.498 0.000 1.127 303 T CB -0.124 68.200 68.868 -0.906 0.000 0.883 303 T HN 0.503 nan 8.240 nan 0.000 0.493 304 Y N 0.098 120.482 120.300 0.139 0.000 2.467 304 Y HA 0.410 4.960 4.550 0.000 0.000 0.259 304 Y C 0.513 176.552 175.900 0.232 0.000 1.084 304 Y CA -1.041 57.152 58.100 0.154 0.000 1.275 304 Y CB 0.166 38.672 38.460 0.076 0.000 1.208 304 Y HN 0.053 nan 8.280 nan 0.000 0.511 305 N N 2.004 120.840 118.700 0.226 0.000 2.272 305 N HA 0.243 4.983 4.740 0.000 0.000 0.305 305 N C -2.329 172.868 175.510 -0.520 0.000 1.103 305 N CA -1.970 51.056 53.050 -0.039 0.000 0.791 305 N CB 1.743 40.217 38.487 -0.022 0.000 1.356 305 N HN -0.243 nan 8.380 nan 0.000 0.486 306 P HA -0.059 nan 4.420 nan 0.000 0.226 306 P C -0.530 176.530 177.300 -0.401 0.000 1.153 306 P CA 1.065 63.579 63.100 -0.977 0.000 0.777 306 P CB 0.578 31.880 31.700 -0.663 0.000 0.794 307 R N -0.195 120.107 120.500 -0.329 0.000 2.725 307 R HA 0.488 4.828 4.340 0.000 0.000 0.277 307 R C -2.609 173.484 176.300 -0.345 0.000 0.987 307 R CA -2.030 53.842 56.100 -0.379 0.000 0.901 307 R CB 2.075 32.244 30.300 -0.218 0.000 1.207 307 R HN -0.032 nan 8.270 nan 0.000 0.463 308 P HA 0.156 nan 4.420 nan 0.000 0.284 308 P C -0.530 176.665 177.300 -0.175 0.000 1.292 308 P CA -0.467 62.468 63.100 -0.275 0.000 0.800 308 P CB 0.724 32.233 31.700 -0.318 0.000 1.188 309 T N -1.963 112.529 114.554 -0.103 0.000 2.847 309 T HA 0.272 4.622 4.350 0.000 0.000 0.279 309 T C 1.420 176.086 174.700 -0.055 0.000 0.984 309 T CA -0.678 61.383 62.100 -0.064 0.000 0.988 309 T CB 0.519 69.366 68.868 -0.035 0.000 1.040 309 T HN 0.155 nan 8.240 nan 0.000 0.528 310 R N 0.618 121.099 120.500 -0.032 0.000 2.115 310 R HA 0.056 4.396 4.340 0.000 0.000 0.230 310 R C 2.616 178.910 176.300 -0.010 0.000 1.111 310 R CA 1.383 57.472 56.100 -0.017 0.000 0.976 310 R CB -1.798 28.498 30.300 -0.007 0.000 0.870 310 R HN 0.835 nan 8.270 nan 0.000 0.445 311 A N 1.478 124.291 122.820 -0.012 0.000 1.877 311 A HA -0.180 4.140 4.320 0.000 0.000 0.216 311 A C 2.090 179.668 177.584 -0.009 0.000 1.186 311 A CA 1.460 53.493 52.037 -0.006 0.000 0.620 311 A CB -0.364 18.631 19.000 -0.007 0.000 0.822 311 A HN 0.345 nan 8.150 nan 0.000 0.443 312 E N -0.459 119.728 120.200 -0.021 0.000 2.051 312 E HA -0.132 4.218 4.350 0.000 0.000 0.192 312 E C 2.016 178.600 176.600 -0.026 0.000 0.991 312 E CA 1.389 57.772 56.400 -0.027 0.000 0.799 312 E CB -0.281 29.392 29.700 -0.044 0.000 0.748 312 E HN 0.375 nan 8.360 nan 0.000 0.449 313 V N 0.916 120.813 119.914 -0.029 0.000 2.287 313 V HA -0.296 3.824 4.120 0.000 0.000 0.248 313 V C 2.469 178.563 176.094 0.000 0.000 1.053 313 V CA 1.977 64.270 62.300 -0.011 0.000 1.027 313 V CB -0.691 31.131 31.823 -0.001 0.000 0.646 313 V HN 0.332 nan 8.190 nan 0.000 0.447 314 S N 0.109 115.815 115.700 0.011 0.000 2.370 314 S HA -0.315 4.155 4.470 0.000 0.000 0.226 314 S C 1.892 176.507 174.600 0.026 0.000 1.033 314 S CA 2.313 60.531 58.200 0.031 0.000 1.011 314 S CB -0.544 62.675 63.200 0.033 0.000 0.852 314 S HN 0.703 nan 8.310 nan 0.000 0.457 315 D N 0.201 120.606 120.400 0.009 0.000 2.117 315 D HA -0.071 4.569 4.640 0.000 0.000 0.197 315 D C 1.898 178.191 176.300 -0.011 0.000 0.987 315 D CA 1.446 55.448 54.000 0.004 0.000 0.829 315 D CB -0.313 40.485 40.800 -0.004 0.000 0.961 315 D HN 0.344 nan 8.370 nan 0.000 0.460 316 V N 0.723 120.622 119.914 -0.025 0.000 2.307 316 V HA -0.154 3.966 4.120 0.000 0.000 0.245 316 V C 2.604 178.640 176.094 -0.096 0.000 1.045 316 V CA 1.709 63.982 62.300 -0.045 0.000 1.024 316 V CB -0.970 30.833 31.823 -0.033 0.000 0.651 316 V HN 0.317 nan 8.190 nan 0.000 0.449 317 A N 0.325 123.071 122.820 -0.122 0.000 1.933 317 A HA -0.213 4.107 4.320 0.000 0.000 0.218 317 A C 2.062 179.423 177.584 -0.372 0.000 1.175 317 A CA 1.914 53.769 52.037 -0.303 0.000 0.628 317 A CB -0.622 18.241 19.000 -0.229 0.000 0.814 317 A HN 0.580 nan 8.150 nan 0.000 0.444 318 N N 0.224 118.895 118.700 -0.048 0.000 2.331 318 N HA -0.042 4.698 4.740 0.000 0.000 0.180 318 N C 1.831 177.389 175.510 0.079 0.000 1.019 318 N CA 1.220 54.351 53.050 0.135 0.000 0.881 318 N CB -0.370 38.205 38.487 0.146 0.000 0.972 318 N HN 0.483 nan 8.380 nan 0.000 0.435 319 A N 0.664 123.483 122.820 -0.001 0.000 1.898 319 A HA -0.054 4.266 4.320 0.000 0.000 0.216 319 A C 2.466 180.051 177.584 0.001 0.000 1.181 319 A CA 1.055 53.093 52.037 0.003 0.000 0.620 319 A CB -0.639 18.349 19.000 -0.020 0.000 0.819 319 A HN 0.084 nan 8.150 nan 0.000 0.442 320 V N -1.002 118.860 119.914 -0.086 0.000 2.343 320 V HA -0.217 3.903 4.120 0.000 0.000 0.247 320 V C 2.288 178.395 176.094 0.022 0.000 1.051 320 V CA 1.844 64.081 62.300 -0.105 0.000 1.036 320 V CB -1.003 30.668 31.823 -0.254 0.000 0.654 320 V HN 0.534 nan 8.190 nan 0.000 0.451 321 F N 0.901 120.900 119.950 0.081 0.000 2.234 321 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 321 F C 2.186 178.054 175.800 0.113 0.000 1.087 321 F CA 0.994 59.055 58.000 0.102 0.000 1.340 321 F CB -1.223 37.814 39.000 0.062 0.000 1.031 321 F HN 0.278 nan 8.300 nan 0.000 0.500 322 N N -0.760 118.093 118.700 0.255 0.000 2.309 322 N HA 0.011 4.751 4.740 0.000 0.000 0.182 322 N C 1.362 177.001 175.510 0.214 0.000 1.018 322 N CA 0.783 53.929 53.050 0.161 0.000 0.876 322 N CB -0.120 38.424 38.487 0.096 0.000 0.972 322 N HN 0.353 nan 8.380 nan 0.000 0.434 323 G N 0.181 109.152 108.800 0.285 0.000 2.141 323 G HA2 -0.133 3.827 3.960 0.000 0.000 0.164 323 G HA3 -0.133 3.827 3.960 0.000 0.000 0.164 323 G C -0.063 174.932 174.900 0.158 0.000 1.009 323 G CA -0.119 45.208 45.100 0.378 0.000 0.677 323 G HN 0.465 nan 8.290 nan 0.000 0.508 324 A N -0.181 122.692 122.820 0.087 0.000 2.425 324 A HA 0.589 4.910 4.320 0.000 0.000 0.249 324 A C 1.050 178.638 177.584 0.007 0.000 1.084 324 A CA 1.010 53.067 52.037 0.033 0.000 0.781 324 A CB 0.328 19.335 19.000 0.011 0.000 1.019 324 A HN 0.267 nan 8.150 nan 0.000 0.490 325 D N 0.186 120.586 120.400 0.000 0.000 2.137 325 D HA 0.059 4.699 4.640 0.000 0.000 0.202 325 D C 0.087 176.385 176.300 -0.003 0.000 0.970 325 D CA 1.252 55.248 54.000 -0.005 0.000 0.837 325 D CB 0.049 40.852 40.800 0.004 0.000 0.981 325 D HN 0.510 nan 8.370 nan 0.000 0.475 326 C N 0.207 119.505 119.300 -0.004 0.000 2.614 326 C HA 0.733 5.193 4.460 0.000 0.000 0.320 326 C C -0.435 174.544 174.990 -0.018 0.000 1.200 326 C CA -1.078 57.938 59.018 -0.003 0.000 1.700 326 C CB 1.629 29.374 27.740 0.007 0.000 2.275 326 C HN 0.134 nan 8.230 nan 0.000 0.492 327 V N 0.911 120.817 119.914 -0.013 0.000 2.656 327 V HA 0.700 4.820 4.120 0.000 0.000 0.307 327 V C -0.613 175.475 176.094 -0.010 0.000 1.051 327 V CA -0.583 61.706 62.300 -0.019 0.000 0.893 327 V CB 1.510 33.322 31.823 -0.019 0.000 0.999 327 V HN 0.981 nan 8.190 nan 0.000 0.426 328 M N 4.415 124.003 119.600 -0.020 0.000 2.537 328 M HA 0.748 5.228 4.480 0.000 0.000 0.324 328 M C -1.745 174.558 176.300 0.005 0.000 1.187 328 M CA -0.818 54.477 55.300 -0.009 0.000 0.993 328 M CB 2.023 34.597 32.600 -0.044 0.000 1.666 328 M HN 0.749 nan 8.290 nan 0.000 0.461 329 L N 2.528 123.765 121.223 0.024 0.000 2.372 329 L HA 0.402 4.742 4.340 0.000 0.000 0.273 329 L C -0.034 176.858 176.870 0.038 0.000 0.989 329 L CA -0.322 54.533 54.840 0.025 0.000 0.841 329 L CB 1.841 43.917 42.059 0.030 0.000 1.225 329 L HN 0.760 nan 8.230 nan 0.000 0.414 330 S N 1.628 117.347 115.700 0.032 0.000 2.479 330 S HA 0.072 4.542 4.470 0.000 0.000 0.157 330 S C 1.769 176.388 174.600 0.032 0.000 1.101 330 S CA 0.627 58.856 58.200 0.047 0.000 1.696 330 S CB -0.286 62.944 63.200 0.051 0.000 0.580 330 S HN 0.876 nan 8.310 nan 0.000 0.407 331 G N 0.962 109.772 108.800 0.018 0.000 2.499 331 G HA2 -0.211 3.749 3.960 0.000 0.000 0.221 331 G HA3 -0.211 3.749 3.960 0.000 0.000 0.221 331 G C 1.053 175.923 174.900 -0.049 0.000 1.109 331 G CA 1.133 46.225 45.100 -0.013 0.000 0.749 331 G HN 0.556 nan 8.290 nan 0.000 0.568 332 E N 0.053 120.225 120.200 -0.046 0.000 2.118 332 E HA -0.100 4.250 4.350 0.000 0.000 0.195 332 E C 2.760 179.341 176.600 -0.033 0.000 0.992 332 E CA 1.827 58.189 56.400 -0.064 0.000 0.804 332 E CB -0.197 29.482 29.700 -0.036 0.000 0.741 332 E HN 0.620 nan 8.360 nan 0.000 0.458 333 T N -2.682 111.870 114.554 -0.003 0.000 3.034 333 T HA 0.354 4.704 4.350 0.000 0.000 0.248 333 T C 2.024 176.733 174.700 0.015 0.000 1.040 333 T CA 0.253 62.362 62.100 0.015 0.000 1.107 333 T CB -0.018 68.871 68.868 0.036 0.000 0.932 333 T HN 0.133 nan 8.240 nan 0.000 0.474 334 A N 3.341 126.172 122.820 0.018 0.000 1.858 334 A HA 0.011 4.331 4.320 0.000 0.000 0.216 334 A C 2.049 179.632 177.584 -0.002 0.000 1.190 334 A CA 1.627 53.678 52.037 0.024 0.000 0.617 334 A CB -0.457 18.559 19.000 0.027 0.000 0.827 334 A HN 0.724 nan 8.150 nan 0.000 0.443 335 K N -0.675 119.706 120.400 -0.031 0.000 2.646 335 K HA 0.403 4.723 4.320 0.000 0.000 0.206 335 K C 0.472 177.031 176.600 -0.067 0.000 1.069 335 K CA 0.117 56.378 56.287 -0.044 0.000 1.067 335 K CB 0.131 32.600 32.500 -0.051 0.000 0.807 335 K HN 0.267 nan 8.250 nan 0.000 0.482 336 G N 1.068 109.825 108.800 -0.070 0.000 2.599 336 G HA2 0.120 4.080 3.960 0.000 0.000 0.264 336 G HA3 0.120 4.080 3.960 0.000 0.000 0.264 336 G C -0.086 174.756 174.900 -0.096 0.000 1.200 336 G CA -0.657 44.383 45.100 -0.100 0.000 0.896 336 G HN 0.233 nan 8.290 nan 0.000 0.536 337 K N -1.058 119.273 120.400 -0.116 0.000 2.348 337 K HA 0.119 4.439 4.320 0.000 0.000 0.194 337 K C -0.531 175.816 176.600 -0.422 0.000 1.052 337 K CA 0.462 56.603 56.287 -0.244 0.000 1.004 337 K CB 0.415 32.760 32.500 -0.258 0.000 0.873 337 K HN 0.485 nan 8.250 nan 0.000 0.523 338 Y N 0.395 120.677 120.300 -0.030 0.000 2.863 338 Y HA 0.208 4.758 4.550 0.000 0.000 0.348 338 Y C -2.179 173.720 175.900 -0.002 0.000 1.028 338 Y CA -2.340 55.757 58.100 -0.005 0.000 1.213 338 Y CB 1.199 39.663 38.460 0.006 0.000 1.120 338 Y HN 0.019 nan 8.280 nan 0.000 0.598 339 P HA -0.078 nan 4.420 nan 0.000 0.214 339 P C 1.011 178.357 177.300 0.077 0.000 1.162 339 P CA 1.397 64.533 63.100 0.059 0.000 0.871 339 P CB 0.595 32.310 31.700 0.025 0.000 0.783 340 N N -0.185 118.565 118.700 0.084 0.000 2.171 340 N HA -0.100 4.640 4.740 0.000 0.000 0.184 340 N C 1.646 177.214 175.510 0.098 0.000 1.021 340 N CA 1.086 54.182 53.050 0.077 0.000 0.854 340 N CB -0.590 37.935 38.487 0.065 0.000 0.994 340 N HN 0.188 nan 8.380 nan 0.000 0.426 341 E N 0.911 121.196 120.200 0.142 0.000 2.077 341 E HA -0.090 4.260 4.350 0.000 0.000 0.193 341 E C 1.968 178.679 176.600 0.186 0.000 0.989 341 E CA 0.451 56.949 56.400 0.165 0.000 0.800 341 E CB -0.415 29.402 29.700 0.195 0.000 0.746 341 E HN 0.027 nan 8.360 nan 0.000 0.452 342 V N 0.059 120.063 119.914 0.150 0.000 2.407 342 V HA -0.213 3.907 4.120 0.000 0.000 0.248 342 V C 1.912 178.074 176.094 0.112 0.000 1.055 342 V CA 1.420 63.790 62.300 0.116 0.000 1.049 342 V CB -0.025 31.838 31.823 0.068 0.000 0.662 342 V HN 0.145 nan 8.190 nan 0.000 0.455 343 V N -0.520 119.449 119.914 0.091 0.000 2.379 343 V HA -0.254 3.866 4.120 0.000 0.000 0.245 343 V C 2.403 178.537 176.094 0.067 0.000 1.044 343 V CA 2.163 64.505 62.300 0.070 0.000 1.036 343 V CB -0.794 31.063 31.823 0.056 0.000 0.664 343 V HN 0.552 nan 8.190 nan 0.000 0.453 344 Q N -1.158 118.679 119.800 0.062 0.000 2.135 344 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 344 Q C 2.208 178.200 176.000 -0.013 0.000 0.981 344 Q CA 2.192 58.002 55.803 0.012 0.000 0.856 344 Q CB -0.252 28.479 28.738 -0.012 0.000 0.902 344 Q HN 0.695 nan 8.270 nan 0.000 0.425 345 Y N 0.152 120.450 120.300 -0.004 0.000 2.163 345 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 345 Y C 2.327 178.217 175.900 -0.017 0.000 1.136 345 Y CA 1.534 59.626 58.100 -0.013 0.000 1.147 345 Y CB -0.146 38.302 38.460 -0.020 0.000 0.987 345 Y HN 0.112 nan 8.280 nan 0.000 0.509 346 M N -0.683 119.012 119.600 0.159 0.000 2.149 346 M HA -0.217 4.263 4.480 0.000 0.000 0.261 346 M C 2.177 178.498 176.300 0.035 0.000 1.064 346 M CA 2.030 57.376 55.300 0.077 0.000 1.102 346 M CB -0.124 32.507 32.600 0.052 0.000 1.369 346 M HN 0.242 nan 8.290 nan 0.000 0.408 347 A N 0.137 122.973 122.820 0.026 0.000 1.898 347 A HA -0.170 4.150 4.320 0.000 0.000 0.216 347 A C 2.172 179.744 177.584 -0.020 0.000 1.181 347 A CA 1.710 53.747 52.037 0.000 0.000 0.620 347 A CB -0.703 18.298 19.000 0.003 0.000 0.819 347 A HN 0.593 nan 8.150 nan 0.000 0.442 348 R N -0.434 120.049 120.500 -0.029 0.000 2.081 348 R HA -0.083 4.257 4.340 0.000 0.000 0.235 348 R C 1.886 178.172 176.300 -0.023 0.000 1.131 348 R CA 1.721 57.790 56.100 -0.052 0.000 0.960 348 R CB -0.364 29.858 30.300 -0.130 0.000 0.856 348 R HN 0.590 nan 8.270 nan 0.000 0.436 349 I N -0.467 120.109 120.570 0.011 0.000 2.286 349 I HA -0.313 3.857 4.170 0.000 0.000 0.245 349 I C 2.403 178.483 176.117 -0.060 0.000 1.104 349 I CA 0.793 62.093 61.300 0.000 0.000 1.397 349 I CB -0.235 37.783 38.000 0.030 0.000 1.072 349 I HN 0.273 nan 8.210 nan 0.000 0.417 350 C N 0.490 119.752 119.300 -0.064 0.000 2.429 350 C HA -0.151 4.309 4.460 0.000 0.000 0.277 350 C C 2.766 177.689 174.990 -0.111 0.000 1.262 350 C CA 0.606 59.563 59.018 -0.101 0.000 1.733 350 C CB -0.930 26.766 27.740 -0.074 0.000 2.010 350 C HN 0.480 nan 8.230 nan 0.000 0.483 351 L N 0.553 121.724 121.223 -0.086 0.000 2.083 351 L HA -0.169 4.171 4.340 0.000 0.000 0.209 351 L C 2.648 179.472 176.870 -0.076 0.000 1.083 351 L CA 1.711 56.495 54.840 -0.094 0.000 0.752 351 L CB -0.380 41.638 42.059 -0.069 0.000 0.899 351 L HN 0.326 nan 8.230 nan 0.000 0.433 352 E N -0.310 119.856 120.200 -0.056 0.000 2.107 352 E HA -0.143 4.207 4.350 0.000 0.000 0.191 352 E C 2.015 178.604 176.600 -0.019 0.000 0.982 352 E CA 1.197 57.582 56.400 -0.026 0.000 0.809 352 E CB -0.011 29.683 29.700 -0.011 0.000 0.756 352 E HN 0.462 nan 8.360 nan 0.000 0.459 353 A N 0.453 123.208 122.820 -0.108 0.000 1.898 353 A HA -0.235 4.085 4.320 0.000 0.000 0.216 353 A C 2.186 179.733 177.584 -0.062 0.000 1.181 353 A CA 1.688 53.578 52.037 -0.246 0.000 0.620 353 A CB -0.648 17.997 19.000 -0.592 0.000 0.819 353 A HN 0.379 nan 8.150 nan 0.000 0.442 354 Q N -0.005 119.750 119.800 -0.075 0.000 2.135 354 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 354 Q C 2.106 178.133 176.000 0.044 0.000 0.981 354 Q CA 1.953 57.735 55.803 -0.034 0.000 0.856 354 Q CB -0.139 28.512 28.738 -0.146 0.000 0.902 354 Q HN 0.633 nan 8.270 nan 0.000 0.425 355 S N 0.056 115.780 115.700 0.040 0.000 2.402 355 S HA -0.056 4.414 4.470 0.000 0.000 0.229 355 S C 1.784 176.473 174.600 0.147 0.000 1.021 355 S CA 0.911 59.155 58.200 0.073 0.000 0.974 355 S CB -0.050 63.175 63.200 0.042 0.000 0.800 355 S HN 0.537 nan 8.310 nan 0.000 0.484 356 A N 0.523 123.471 122.820 0.213 0.000 2.132 356 A HA 0.340 4.660 4.320 0.000 0.000 0.213 356 A C 0.767 178.597 177.584 0.409 0.000 1.154 356 A CA -0.129 52.078 52.037 0.284 0.000 0.753 356 A CB -0.238 18.956 19.000 0.323 0.000 0.826 356 A HN 0.383 nan 8.150 nan 0.000 0.469 357 L N 0.754 122.239 121.223 0.438 0.000 2.453 357 L HA 0.184 4.524 4.340 0.000 0.000 0.272 357 L C 0.020 177.054 176.870 0.273 0.000 1.182 357 L CA 0.005 55.094 54.840 0.415 0.000 0.858 357 L CB 0.142 42.415 42.059 0.356 0.000 1.120 357 L HN 0.220 nan 8.230 nan 0.000 0.474 358 N N 3.073 121.852 118.700 0.133 0.000 2.719 358 N HA 0.069 4.809 4.740 0.000 0.000 0.243 358 N C 0.561 176.159 175.510 0.146 0.000 1.104 358 N CA 0.018 53.028 53.050 -0.066 0.000 0.981 358 N CB 0.498 38.665 38.487 -0.533 0.000 1.290 358 N HN 0.705 nan 8.380 nan 0.000 0.513 359 E N 0.925 121.268 120.200 0.238 0.000 2.110 359 E HA -0.195 4.155 4.350 0.000 0.000 0.193 359 E C 0.859 177.672 176.600 0.356 0.000 0.988 359 E CA 1.134 57.729 56.400 0.324 0.000 0.804 359 E CB -0.094 29.820 29.700 0.356 0.000 0.745 359 E HN 0.577 nan 8.360 nan 0.000 0.458 360 Y N 0.312 120.646 120.300 0.057 0.000 2.242 360 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 360 Y C 1.932 177.800 175.900 -0.053 0.000 1.137 360 Y CA 0.902 58.853 58.100 -0.249 0.000 1.181 360 Y CB -0.218 38.012 38.460 -0.384 0.000 0.989 360 Y HN -0.131 nan 8.280 nan 0.000 0.527 361 V N -0.438 119.419 119.914 -0.096 0.000 2.379 361 V HA -0.273 3.847 4.120 0.000 0.000 0.245 361 V C 2.216 178.269 176.094 -0.070 0.000 1.044 361 V CA 1.947 64.141 62.300 -0.177 0.000 1.036 361 V CB -1.013 30.723 31.823 -0.146 0.000 0.664 361 V HN 0.439 nan 8.190 nan 0.000 0.453 362 F N 0.040 119.957 119.950 -0.055 0.000 2.091 362 F HA -0.317 4.210 4.527 0.000 0.000 0.299 362 F C 2.257 178.086 175.800 0.049 0.000 1.103 362 F CA 2.319 60.324 58.000 0.008 0.000 1.228 362 F CB -0.285 38.759 39.000 0.073 0.000 0.984 362 F HN 0.248 nan 8.300 nan 0.000 0.477 363 F N 1.691 121.777 119.950 0.226 0.000 2.043 363 F HA -0.304 4.223 4.527 0.000 0.000 0.297 363 F C 2.250 178.087 175.800 0.060 0.000 1.121 363 F CA 2.157 60.254 58.000 0.163 0.000 1.199 363 F CB -1.226 37.863 39.000 0.148 0.000 0.968 363 F HN -0.065 nan 8.300 nan 0.000 0.478 364 N N 0.218 118.567 118.700 -0.586 0.000 2.223 364 N HA -0.140 4.600 4.740 0.000 0.000 0.185 364 N C 1.994 177.295 175.510 -0.348 0.000 1.016 364 N CA 1.428 54.064 53.050 -0.689 0.000 0.863 364 N CB -0.406 37.684 38.487 -0.661 0.000 0.983 364 N HN 0.331 nan 8.380 nan 0.000 0.429 365 S N 1.209 116.778 115.700 -0.218 0.000 2.368 365 S HA 0.025 4.495 4.470 0.000 0.000 0.224 365 S C 2.134 176.677 174.600 -0.094 0.000 1.029 365 S CA 0.567 58.673 58.200 -0.157 0.000 0.988 365 S CB -0.073 63.016 63.200 -0.185 0.000 0.838 365 S HN 0.258 nan 8.310 nan 0.000 0.462 366 I N 1.588 122.145 120.570 -0.021 0.000 2.179 366 I HA -0.185 3.985 4.170 0.000 0.000 0.242 366 I C 2.575 178.715 176.117 0.038 0.000 1.088 366 I CA 1.156 62.456 61.300 -0.000 0.000 1.357 366 I CB -0.334 37.653 38.000 -0.023 0.000 1.051 366 I HN 0.176 nan 8.210 nan 0.000 0.409 367 K N 1.353 121.808 120.400 0.093 0.000 2.074 367 K HA -0.262 4.058 4.320 0.000 0.000 0.209 367 K C 2.123 178.728 176.600 0.008 0.000 1.048 367 K CA 1.738 58.097 56.287 0.121 0.000 0.926 367 K CB -0.024 32.421 32.500 -0.091 0.000 0.713 367 K HN 0.056 nan 8.250 nan 0.000 0.444 368 K N 0.546 120.910 120.400 -0.061 0.000 2.147 368 K HA -0.051 4.269 4.320 0.000 0.000 0.205 368 K C 1.850 178.431 176.600 -0.032 0.000 1.049 368 K CA 0.929 57.178 56.287 -0.064 0.000 0.936 368 K CB 0.042 32.486 32.500 -0.092 0.000 0.722 368 K HN 0.161 nan 8.250 nan 0.000 0.446 369 L N 0.364 121.577 121.223 -0.016 0.000 2.416 369 L HA 0.018 4.358 4.340 0.000 0.000 0.216 369 L C 0.277 177.163 176.870 0.028 0.000 1.098 369 L CA -0.061 54.776 54.840 -0.005 0.000 0.840 369 L CB 0.013 42.060 42.059 -0.019 0.000 0.981 369 L HN 0.085 nan 8.230 nan 0.000 0.462 370 Q N 0.654 120.485 119.800 0.052 0.000 2.332 370 Q HA 0.016 4.356 4.340 0.000 0.000 0.263 370 Q C -0.065 175.985 176.000 0.083 0.000 0.979 370 Q CA 0.214 56.070 55.803 0.088 0.000 0.885 370 Q CB 0.361 29.184 28.738 0.141 0.000 1.218 370 Q HN 0.192 nan 8.270 nan 0.000 0.405 371 H N 2.997 122.079 119.070 0.021 0.000 2.848 371 H HA 0.176 4.732 4.556 0.000 0.000 0.341 371 H C -0.746 174.590 175.328 0.013 0.000 1.060 371 H CA 0.112 56.166 56.048 0.011 0.000 1.444 371 H CB 0.413 30.179 29.762 0.006 0.000 1.446 371 H HN 0.476 nan 8.280 nan 0.000 0.583 372 I N 7.341 127.496 120.570 -0.691 0.000 2.377 372 I HA 0.214 4.384 4.170 0.000 0.000 0.293 372 I C -1.987 173.715 176.117 -0.692 0.000 0.987 372 I CA -2.063 58.937 61.300 -0.501 0.000 1.185 372 I CB 1.791 39.648 38.000 -0.239 0.000 1.341 372 I HN 0.535 nan 8.210 nan 0.000 0.455 373 P HA 0.361 nan 4.420 nan 0.000 0.282 373 P C -0.752 176.502 177.300 -0.077 0.000 1.249 373 P CA -0.515 62.495 63.100 -0.151 0.000 0.806 373 P CB 0.647 32.310 31.700 -0.063 0.000 0.984 374 M N 0.358 119.935 119.600 -0.039 0.000 2.197 374 M HA 0.290 4.770 4.480 0.000 0.000 0.305 374 M C 0.836 177.140 176.300 0.008 0.000 1.162 374 M CA -0.528 54.782 55.300 0.017 0.000 1.099 374 M CB 0.371 32.987 32.600 0.026 0.000 1.430 374 M HN 0.364 nan 8.290 nan 0.000 0.481 375 S N 0.587 116.293 115.700 0.010 0.000 2.585 375 S HA 0.359 4.829 4.470 0.000 0.000 0.273 375 S C 0.993 175.580 174.600 -0.022 0.000 1.339 375 S CA -0.340 57.842 58.200 -0.030 0.000 1.028 375 S CB 1.096 64.256 63.200 -0.065 0.000 0.906 375 S HN 0.745 nan 8.310 nan 0.000 0.528 376 A N 1.194 123.995 122.820 -0.030 0.000 2.024 376 A HA -0.130 4.190 4.320 0.000 0.000 0.220 376 A C 1.821 179.455 177.584 0.083 0.000 1.164 376 A CA 1.825 53.884 52.037 0.038 0.000 0.643 376 A CB -1.054 18.009 19.000 0.105 0.000 0.806 376 A HN 0.928 nan 8.150 nan 0.000 0.451 377 D N -0.502 119.926 120.400 0.047 0.000 2.088 377 D HA -0.186 4.454 4.640 0.000 0.000 0.191 377 D C 1.966 178.308 176.300 0.071 0.000 0.992 377 D CA 1.707 55.772 54.000 0.108 0.000 0.831 377 D CB -0.251 40.562 40.800 0.022 0.000 0.973 377 D HN 0.628 nan 8.370 nan 0.000 0.447 378 E N -0.490 119.740 120.200 0.051 0.000 2.077 378 E HA -0.132 4.218 4.350 0.000 0.000 0.193 378 E C 1.950 178.535 176.600 -0.025 0.000 0.989 378 E CA 1.044 57.486 56.400 0.069 0.000 0.800 378 E CB -0.132 29.637 29.700 0.116 0.000 0.746 378 E HN 0.251 nan 8.360 nan 0.000 0.452 379 A N 0.280 123.085 122.820 -0.026 0.000 1.933 379 A HA -0.144 4.176 4.320 0.000 0.000 0.218 379 A C 2.379 179.922 177.584 -0.068 0.000 1.175 379 A CA 1.332 53.332 52.037 -0.061 0.000 0.628 379 A CB -0.611 18.371 19.000 -0.030 0.000 0.814 379 A HN 0.232 nan 8.150 nan 0.000 0.444 380 V N -0.779 119.116 119.914 -0.030 0.000 2.295 380 V HA -0.321 3.799 4.120 0.000 0.000 0.246 380 V C 2.683 178.743 176.094 -0.057 0.000 1.049 380 V CA 2.172 64.452 62.300 -0.033 0.000 1.024 380 V CB -0.901 30.920 31.823 -0.004 0.000 0.648 380 V HN 0.734 nan 8.190 nan 0.000 0.447 381 C N -0.910 118.361 119.300 -0.050 0.000 2.429 381 C HA -0.150 4.310 4.460 0.000 0.000 0.277 381 C C 3.232 178.131 174.990 -0.152 0.000 1.262 381 C CA 1.457 60.444 59.018 -0.050 0.000 1.733 381 C CB -1.071 26.696 27.740 0.044 0.000 2.010 381 C HN 0.642 nan 8.230 nan 0.000 0.483 382 S N 0.806 116.294 115.700 -0.354 0.000 2.359 382 S HA -0.166 4.304 4.470 0.000 0.000 0.224 382 S C 1.996 176.550 174.600 -0.076 0.000 1.035 382 S CA 2.203 60.115 58.200 -0.480 0.000 1.018 382 S CB -0.291 62.529 63.200 -0.632 0.000 0.876 382 S HN 0.655 nan 8.310 nan 0.000 0.448 383 S N 1.007 116.667 115.700 -0.066 0.000 2.453 383 S HA 0.178 4.648 4.470 0.000 0.000 0.231 383 S C 2.056 176.641 174.600 -0.025 0.000 1.005 383 S CA 0.768 58.966 58.200 -0.004 0.000 0.949 383 S CB -0.395 62.792 63.200 -0.022 0.000 0.774 383 S HN 0.671 nan 8.310 nan 0.000 0.510 384 A N 1.157 123.937 122.820 -0.067 0.000 1.897 384 A HA 0.029 4.349 4.320 0.000 0.000 0.215 384 A C 2.276 179.784 177.584 -0.127 0.000 1.181 384 A CA 1.113 53.097 52.037 -0.089 0.000 0.620 384 A CB -0.778 18.170 19.000 -0.086 0.000 0.821 384 A HN 0.329 nan 8.150 nan 0.000 0.443 385 V N 1.353 121.165 119.914 -0.169 0.000 2.295 385 V HA -0.295 3.825 4.120 0.000 0.000 0.246 385 V C 2.500 178.402 176.094 -0.319 0.000 1.049 385 V CA 2.127 64.228 62.300 -0.332 0.000 1.024 385 V CB -1.061 30.483 31.823 -0.465 0.000 0.648 385 V HN 0.755 nan 8.190 nan 0.000 0.447 386 N N 0.452 119.081 118.700 -0.119 0.000 2.037 386 N HA -0.226 4.514 4.740 0.000 0.000 0.196 386 N C 1.911 177.497 175.510 0.126 0.000 1.034 386 N CA 2.190 55.371 53.050 0.217 0.000 0.861 386 N CB -0.081 38.604 38.487 0.330 0.000 1.039 386 N HN 0.487 nan 8.380 nan 0.000 0.427 387 S N 0.182 115.889 115.700 0.012 0.000 2.400 387 S HA -0.095 4.375 4.470 0.000 0.000 0.232 387 S C 2.137 176.689 174.600 -0.080 0.000 1.025 387 S CA 1.018 59.194 58.200 -0.040 0.000 0.993 387 S CB -0.291 62.861 63.200 -0.081 0.000 0.808 387 S HN 0.211 nan 8.310 nan 0.000 0.478 388 V N 0.544 120.372 119.914 -0.143 0.000 2.261 388 V HA -0.195 3.925 4.120 0.000 0.000 0.246 388 V C 1.963 177.928 176.094 -0.215 0.000 1.047 388 V CA 1.699 63.860 62.300 -0.231 0.000 1.015 388 V CB -0.889 30.703 31.823 -0.386 0.000 0.642 388 V HN 0.440 nan 8.190 nan 0.000 0.446 389 Y N 0.859 121.111 120.300 -0.081 0.000 2.128 389 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 389 Y C 2.597 178.448 175.900 -0.082 0.000 1.154 389 Y CA 1.776 59.826 58.100 -0.083 0.000 1.149 389 Y CB -0.526 37.900 38.460 -0.056 0.000 0.976 389 Y HN 0.338 nan 8.280 nan 0.000 0.505 390 E N -1.546 118.719 120.200 0.109 0.000 2.204 390 E HA -0.165 4.185 4.350 0.000 0.000 0.195 390 E C 1.765 178.368 176.600 0.005 0.000 0.990 390 E CA 1.512 57.941 56.400 0.048 0.000 0.821 390 E CB -0.149 29.580 29.700 0.049 0.000 0.750 390 E HN 0.246 nan 8.360 nan 0.000 0.477 391 T N -0.842 113.699 114.554 -0.023 0.000 3.010 391 T HA 0.077 4.427 4.350 0.000 0.000 0.257 391 T C -0.092 174.642 174.700 0.056 0.000 1.020 391 T CA -0.131 61.949 62.100 -0.033 0.000 0.938 391 T CB 0.081 68.835 68.868 -0.190 0.000 1.049 391 T HN 0.009 nan 8.240 nan 0.000 0.522 392 K N 1.212 121.623 120.400 0.018 0.000 3.148 392 K HA -0.148 4.172 4.320 0.000 0.000 0.267 392 K C 0.085 176.703 176.600 0.029 0.000 0.996 392 K CA 0.077 56.374 56.287 0.017 0.000 0.737 392 K CB -1.606 30.919 32.500 0.043 0.000 1.308 392 K HN 0.504 nan 8.250 nan 0.000 0.470 393 A N 0.981 123.794 122.820 -0.011 0.000 2.425 393 A HA 0.106 4.426 4.320 0.000 0.000 0.242 393 A C 0.971 178.524 177.584 -0.052 0.000 1.077 393 A CA 0.117 52.157 52.037 0.006 0.000 0.781 393 A CB 0.358 19.333 19.000 -0.042 0.000 1.020 393 A HN 0.369 nan 8.150 nan 0.000 0.494 394 K N 0.148 120.530 120.400 -0.030 0.000 2.358 394 K HA 0.410 4.730 4.320 0.000 0.000 0.200 394 K C 0.047 176.575 176.600 -0.120 0.000 1.030 394 K CA 0.815 57.065 56.287 -0.062 0.000 1.097 394 K CB 0.605 33.101 32.500 -0.007 0.000 0.862 394 K HN 0.781 nan 8.250 nan 0.000 0.534 395 A N 0.996 123.754 122.820 -0.104 0.000 2.604 395 A HA 0.699 5.019 4.320 0.000 0.000 0.295 395 A C -1.712 175.810 177.584 -0.102 0.000 1.067 395 A CA -0.676 51.288 52.037 -0.121 0.000 0.683 395 A CB 1.547 20.537 19.000 -0.017 0.000 1.281 395 A HN 0.113 nan 8.150 nan 0.000 0.407 396 M N 1.193 120.726 119.600 -0.111 0.000 2.464 396 M HA 0.660 5.140 4.480 0.000 0.000 0.308 396 M C -1.743 174.534 176.300 -0.038 0.000 1.127 396 M CA -0.636 54.616 55.300 -0.081 0.000 0.913 396 M CB 2.299 34.836 32.600 -0.106 0.000 1.689 396 M HN 0.478 nan 8.290 nan 0.000 0.445 397 V N 3.844 123.747 119.914 -0.017 0.000 2.483 397 V HA 0.600 4.720 4.120 0.000 0.000 0.297 397 V C -1.315 174.783 176.094 0.006 0.000 1.027 397 V CA -0.761 61.541 62.300 0.004 0.000 0.855 397 V CB 1.839 33.677 31.823 0.025 0.000 0.995 397 V HN 0.621 nan 8.190 nan 0.000 0.424 398 V N 7.126 127.040 119.914 0.000 0.000 2.483 398 V HA 0.564 4.684 4.120 0.000 0.000 0.297 398 V C -0.441 175.654 176.094 0.002 0.000 1.027 398 V CA -0.485 61.821 62.300 0.010 0.000 0.855 398 V CB 1.771 33.596 31.823 0.004 0.000 0.995 398 V HN 0.744 nan 8.190 nan 0.000 0.424 399 L N 5.772 127.004 121.223 0.014 0.000 2.367 399 L HA 0.603 4.943 4.340 0.000 0.000 0.275 399 L C 0.240 177.106 176.870 -0.008 0.000 1.129 399 L CA 0.271 55.094 54.840 -0.028 0.000 0.839 399 L CB 1.308 43.328 42.059 -0.064 0.000 1.133 399 L HN 0.717 nan 8.230 nan 0.000 0.453 400 S N 1.787 117.477 115.700 -0.017 0.000 2.626 400 S HA 0.303 4.773 4.470 0.000 0.000 0.275 400 S C 0.136 174.740 174.600 0.006 0.000 1.175 400 S CA -0.774 57.429 58.200 0.005 0.000 0.982 400 S CB 1.085 64.295 63.200 0.017 0.000 1.093 400 S HN 0.734 nan 8.310 nan 0.000 0.472 401 N N 1.769 120.477 118.700 0.013 0.000 2.336 401 N HA -0.019 4.721 4.740 0.000 0.000 0.177 401 N C 1.732 177.262 175.510 0.033 0.000 1.018 401 N CA 1.132 54.194 53.050 0.021 0.000 0.878 401 N CB 0.074 38.573 38.487 0.020 0.000 0.997 401 N HN 0.693 nan 8.380 nan 0.000 0.433 402 T N -4.029 110.545 114.554 0.034 0.000 3.015 402 T HA 0.375 4.725 4.350 0.000 0.000 0.250 402 T C 1.616 176.337 174.700 0.035 0.000 1.057 402 T CA 0.560 62.681 62.100 0.036 0.000 1.066 402 T CB 0.470 69.361 68.868 0.038 0.000 0.959 402 T HN 0.279 nan 8.240 nan 0.000 0.488 403 G N 1.430 110.251 108.800 0.035 0.000 2.213 403 G HA2 -0.277 3.683 3.960 0.000 0.000 0.226 403 G HA3 -0.277 3.683 3.960 0.000 0.000 0.226 403 G C 1.026 175.949 174.900 0.038 0.000 0.992 403 G CA 0.401 45.521 45.100 0.033 0.000 0.632 403 G HN 0.514 nan 8.290 nan 0.000 0.511 404 R N 0.887 121.413 120.500 0.043 0.000 2.081 404 R HA -0.017 4.323 4.340 0.000 0.000 0.235 404 R C 2.537 178.872 176.300 0.057 0.000 1.131 404 R CA 2.131 58.260 56.100 0.049 0.000 0.960 404 R CB -0.419 29.911 30.300 0.051 0.000 0.856 404 R HN 0.417 nan 8.270 nan 0.000 0.436 405 S N 0.207 115.942 115.700 0.059 0.000 2.383 405 S HA -0.073 4.397 4.470 0.000 0.000 0.227 405 S C 1.898 176.530 174.600 0.053 0.000 1.026 405 S CA 1.019 59.257 58.200 0.063 0.000 0.981 405 S CB -0.040 63.195 63.200 0.060 0.000 0.818 405 S HN 0.520 nan 8.310 nan 0.000 0.472 406 A N 1.902 124.746 122.820 0.040 0.000 1.902 406 A HA -0.096 4.224 4.320 0.000 0.000 0.217 406 A C 2.124 179.730 177.584 0.038 0.000 1.181 406 A CA 1.264 53.319 52.037 0.031 0.000 0.623 406 A CB -0.440 18.572 19.000 0.022 0.000 0.818 406 A HN 0.394 nan 8.150 nan 0.000 0.443 407 R N -1.389 119.136 120.500 0.043 0.000 2.115 407 R HA -0.041 4.299 4.340 0.000 0.000 0.230 407 R C 1.968 178.303 176.300 0.059 0.000 1.111 407 R CA 1.057 57.182 56.100 0.042 0.000 0.976 407 R CB -0.368 29.955 30.300 0.038 0.000 0.870 407 R HN 0.445 nan 8.270 nan 0.000 0.445 408 L N 0.311 121.584 121.223 0.084 0.000 2.027 408 L HA -0.127 4.213 4.340 0.000 0.000 0.206 408 L C 2.049 179.046 176.870 0.212 0.000 1.074 408 L CA 1.551 56.476 54.840 0.142 0.000 0.745 408 L CB -0.247 41.896 42.059 0.141 0.000 0.898 408 L HN -0.089 nan 8.230 nan 0.000 0.433 409 V N -0.560 119.441 119.914 0.144 0.000 2.427 409 V HA -0.191 3.929 4.120 0.000 0.000 0.248 409 V C 2.716 178.882 176.094 0.120 0.000 1.051 409 V CA 1.322 63.704 62.300 0.137 0.000 1.048 409 V CB -1.661 30.192 31.823 0.049 0.000 0.666 409 V HN 0.496 nan 8.190 nan 0.000 0.456 410 A N 0.365 123.225 122.820 0.066 0.000 1.978 410 A HA -0.264 4.056 4.320 0.000 0.000 0.220 410 A C 2.355 179.943 177.584 0.008 0.000 1.170 410 A CA 2.120 54.173 52.037 0.027 0.000 0.636 410 A CB -0.541 18.468 19.000 0.014 0.000 0.810 410 A HN 0.577 nan 8.150 nan 0.000 0.448 411 K N -1.687 118.722 120.400 0.015 0.000 2.209 411 K HA -0.147 4.173 4.320 0.000 0.000 0.204 411 K C 0.692 177.182 176.600 -0.183 0.000 1.048 411 K CA 1.410 57.635 56.287 -0.103 0.000 0.940 411 K CB -0.234 32.174 32.500 -0.153 0.000 0.729 411 K HN 0.557 nan 8.250 nan 0.000 0.451 412 Y N 1.142 121.507 120.300 0.109 0.000 2.524 412 Y HA 0.257 4.807 4.550 0.000 0.000 0.266 412 Y C -0.372 175.642 175.900 0.190 0.000 1.180 412 Y CA -0.468 57.772 58.100 0.233 0.000 1.244 412 Y CB 0.526 39.164 38.460 0.297 0.000 1.125 412 Y HN -0.070 nan 8.280 nan 0.000 0.524 413 R N 0.054 120.631 120.500 0.129 0.000 2.974 413 R HA -0.158 4.182 4.340 0.000 0.000 0.258 413 R C -3.002 173.369 176.300 0.117 0.000 0.892 413 R CA 0.146 56.276 56.100 0.051 0.000 0.664 413 R CB -1.875 28.385 30.300 -0.067 0.000 1.478 413 R HN 0.270 nan 8.270 nan 0.000 0.498 414 P HA 0.009 nan 4.420 nan 0.000 0.272 414 P C 0.341 177.572 177.300 -0.116 0.000 1.230 414 P CA -0.224 62.761 63.100 -0.191 0.000 0.788 414 P CB 0.462 32.016 31.700 -0.243 0.000 0.949 415 N N 0.595 119.115 118.700 -0.300 0.000 2.389 415 N HA 0.066 4.806 4.740 0.000 0.000 0.237 415 N C -0.213 175.277 175.510 -0.034 0.000 1.148 415 N CA -0.442 52.587 53.050 -0.035 0.000 0.854 415 N CB -1.221 37.311 38.487 0.075 0.000 1.115 415 N HN 0.459 nan 8.380 nan 0.000 0.492 416 C N -3.163 116.042 119.300 -0.158 0.000 3.288 416 C HA 0.697 5.157 4.460 0.000 0.000 0.318 416 C C -3.064 171.520 174.990 -0.677 0.000 1.356 416 C CA -1.879 56.903 59.018 -0.393 0.000 1.359 416 C CB 1.262 28.807 27.740 -0.324 0.000 1.688 416 C HN 0.014 nan 8.230 nan 0.000 0.467 417 P HA 0.320 nan 4.420 nan 0.000 0.265 417 P C -0.764 176.269 177.300 -0.445 0.000 1.187 417 P CA 0.479 62.987 63.100 -0.986 0.000 0.766 417 P CB 0.230 31.114 31.700 -1.360 0.000 0.820 418 I N 2.286 122.707 120.570 -0.247 0.000 2.354 418 I HA 0.212 4.382 4.170 0.000 0.000 0.292 418 I C -0.304 175.779 176.117 -0.056 0.000 0.989 418 I CA -0.713 60.514 61.300 -0.121 0.000 1.188 418 I CB 1.532 39.491 38.000 -0.069 0.000 1.342 418 I HN -0.036 nan 8.210 nan 0.000 0.457 419 V N 6.079 125.978 119.914 -0.024 0.000 2.313 419 V HA 0.174 4.294 4.120 0.000 0.000 0.278 419 V C -0.239 175.834 176.094 -0.036 0.000 1.017 419 V CA -0.596 61.705 62.300 0.002 0.000 0.823 419 V CB 1.337 33.220 31.823 0.100 0.000 1.010 419 V HN 0.856 nan 8.190 nan 0.000 0.443 420 C N 7.233 126.496 119.300 -0.062 0.000 2.246 420 C HA 0.600 5.060 4.460 0.000 0.000 0.329 420 C C 0.263 175.209 174.990 -0.073 0.000 1.221 420 C CA -0.373 58.615 59.018 -0.050 0.000 1.697 420 C CB -0.287 27.436 27.740 -0.029 0.000 2.312 420 C HN 0.680 nan 8.230 nan 0.000 0.509 421 V N 7.032 126.906 119.914 -0.067 0.000 2.385 421 V HA 0.433 4.553 4.120 0.000 0.000 0.269 421 V C 0.671 176.725 176.094 -0.067 0.000 1.043 421 V CA 0.233 62.486 62.300 -0.079 0.000 0.906 421 V CB 1.040 32.797 31.823 -0.110 0.000 0.995 421 V HN 0.951 nan 8.190 nan 0.000 0.467 422 T N 2.443 116.978 114.554 -0.031 0.000 2.893 422 T HA 0.407 4.757 4.350 0.000 0.000 0.291 422 T C 0.855 175.546 174.700 -0.016 0.000 1.028 422 T CA 0.157 62.256 62.100 -0.002 0.000 0.995 422 T CB 1.721 70.615 68.868 0.044 0.000 1.051 422 T HN 0.846 nan 8.240 nan 0.000 0.470 423 T N 1.518 116.061 114.554 -0.019 0.000 3.122 423 T HA 0.414 4.764 4.350 0.000 0.000 0.250 423 T C 0.598 175.344 174.700 0.077 0.000 1.067 423 T CA -0.211 61.844 62.100 -0.075 0.000 0.966 423 T CB -0.043 68.799 68.868 -0.043 0.000 1.002 423 T HN 0.456 nan 8.240 nan 0.000 0.542 424 R N -0.453 120.170 120.500 0.204 0.000 2.744 424 R HA 0.619 4.959 4.340 0.000 0.000 0.279 424 R C 0.067 176.530 176.300 0.271 0.000 0.977 424 R CA -0.867 55.383 56.100 0.250 0.000 0.906 424 R CB 1.636 32.006 30.300 0.116 0.000 1.197 424 R HN -0.046 nan 8.270 nan 0.000 0.463 425 L N 1.665 122.973 121.223 0.141 0.000 2.162 425 L HA 0.035 4.375 4.340 0.000 0.000 0.205 425 L C 2.142 179.007 176.870 -0.008 0.000 1.086 425 L CA 1.747 56.572 54.840 -0.025 0.000 0.778 425 L CB -0.206 41.747 42.059 -0.176 0.000 0.928 425 L HN 0.674 nan 8.230 nan 0.000 0.446 426 Q N -1.426 118.379 119.800 0.008 0.000 2.167 426 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 426 Q C 1.788 177.798 176.000 0.017 0.000 0.970 426 Q CA 1.897 57.701 55.803 0.002 0.000 0.855 426 Q CB 0.063 28.800 28.738 -0.000 0.000 0.911 426 Q HN 0.479 nan 8.270 nan 0.000 0.438 427 T N -0.237 114.339 114.554 0.038 0.000 2.759 427 T HA -0.195 4.155 4.350 0.000 0.000 0.269 427 T C 1.866 176.588 174.700 0.037 0.000 1.042 427 T CA 1.323 63.447 62.100 0.041 0.000 1.140 427 T CB -0.455 68.445 68.868 0.054 0.000 0.864 427 T HN 0.433 nan 8.240 nan 0.000 0.455 428 C N 1.265 120.590 119.300 0.042 0.000 2.425 428 C HA -0.004 4.456 4.460 0.000 0.000 0.277 428 C C 2.867 177.868 174.990 0.019 0.000 1.280 428 C CA 0.385 59.421 59.018 0.029 0.000 1.744 428 C CB -0.971 26.786 27.740 0.028 0.000 1.989 428 C HN 0.543 nan 8.230 nan 0.000 0.491 429 R N 0.213 120.720 120.500 0.011 0.000 2.075 429 R HA -0.063 4.277 4.340 0.000 0.000 0.226 429 R C 2.259 178.570 176.300 0.018 0.000 1.114 429 R CA 0.927 57.032 56.100 0.009 0.000 0.972 429 R CB -0.362 29.935 30.300 -0.006 0.000 0.869 429 R HN 0.633 nan 8.270 nan 0.000 0.437 430 Q N 0.570 120.381 119.800 0.018 0.000 2.291 430 Q HA -0.033 4.307 4.340 0.000 0.000 0.205 430 Q C 1.845 177.866 176.000 0.035 0.000 0.970 430 Q CA 0.830 56.648 55.803 0.024 0.000 0.876 430 Q CB 0.113 28.862 28.738 0.020 0.000 0.935 430 Q HN 0.325 nan 8.270 nan 0.000 0.455 431 L N 0.553 121.795 121.223 0.032 0.000 2.552 431 L HA -0.048 4.292 4.340 0.000 0.000 0.227 431 L C 1.051 177.945 176.870 0.041 0.000 1.146 431 L CA -0.029 54.831 54.840 0.034 0.000 0.858 431 L CB -0.039 42.036 42.059 0.027 0.000 0.969 431 L HN 0.164 nan 8.230 nan 0.000 0.451 432 N N 0.560 119.287 118.700 0.045 0.000 2.609 432 N HA -0.094 4.646 4.740 0.000 0.000 0.190 432 N C 1.487 177.035 175.510 0.063 0.000 1.157 432 N CA 0.854 53.936 53.050 0.053 0.000 0.918 432 N CB -0.015 38.504 38.487 0.053 0.000 0.978 432 N HN 0.554 nan 8.380 nan 0.000 0.448 433 I N -4.155 116.454 120.570 0.065 0.000 4.018 433 I HA 0.249 4.419 4.170 0.000 0.000 0.337 433 I C -0.451 175.696 176.117 0.051 0.000 1.327 433 I CA -0.125 61.219 61.300 0.072 0.000 1.100 433 I CB 0.225 38.289 38.000 0.108 0.000 1.025 433 I HN -0.274 nan 8.210 nan 0.000 0.396 434 T N 2.853 117.432 114.554 0.042 0.000 2.795 434 T HA 0.241 4.591 4.350 0.000 0.000 0.282 434 T C -0.140 174.575 174.700 0.026 0.000 0.980 434 T CA -0.433 61.684 62.100 0.029 0.000 1.012 434 T CB 1.638 70.522 68.868 0.027 0.000 0.936 434 T HN 0.273 nan 8.240 nan 0.000 0.457 435 Q N 1.661 121.468 119.800 0.012 0.000 2.373 435 Q HA 0.302 4.642 4.340 0.000 0.000 0.255 435 Q C 1.052 177.068 176.000 0.026 0.000 0.980 435 Q CA 0.866 56.676 55.803 0.012 0.000 0.882 435 Q CB 0.442 29.169 28.738 -0.018 0.000 1.249 435 Q HN 1.104 nan 8.270 nan 0.000 0.438 436 G N 2.005 110.843 108.800 0.063 0.000 2.155 436 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 -0.264 174.671 174.900 0.058 0.000 0.983 436 G CA 0.294 45.459 45.100 0.107 0.000 0.676 436 G HN 0.574 nan 8.290 nan 0.000 0.528 437 V N 0.048 119.992 119.914 0.051 0.000 2.459 437 V HA 0.660 4.780 4.120 0.000 0.000 0.295 437 V C 0.074 176.200 176.094 0.053 0.000 1.029 437 V CA -0.708 61.610 62.300 0.030 0.000 0.874 437 V CB 1.870 33.705 31.823 0.021 0.000 0.985 437 V HN 0.340 nan 8.190 nan 0.000 0.438 438 E N 1.939 122.166 120.200 0.044 0.000 2.210 438 E HA 0.551 4.901 4.350 0.000 0.000 0.266 438 E C -1.068 175.473 176.600 -0.098 0.000 0.883 438 E CA -0.413 56.015 56.400 0.045 0.000 0.761 438 E CB 2.081 31.915 29.700 0.223 0.000 1.156 438 E HN 0.691 nan 8.360 nan 0.000 0.412 439 S N 1.562 117.189 115.700 -0.121 0.000 2.489 439 S HA 0.460 4.930 4.470 0.000 0.000 0.291 439 S C -0.465 173.981 174.600 -0.256 0.000 1.151 439 S CA -0.760 57.356 58.200 -0.139 0.000 1.082 439 S CB 1.356 64.534 63.200 -0.037 0.000 1.019 439 S HN 0.229 nan 8.310 nan 0.000 0.492 440 V N 3.669 123.443 119.914 -0.234 0.000 2.495 440 V HA 0.439 4.559 4.120 0.000 0.000 0.298 440 V C -0.626 175.486 176.094 0.029 0.000 1.031 440 V CA -0.837 61.348 62.300 -0.193 0.000 0.871 440 V CB 1.243 32.899 31.823 -0.279 0.000 0.988 440 V HN 0.842 nan 8.190 nan 0.000 0.432 441 F N 5.556 125.484 119.950 -0.038 0.000 2.410 441 F HA 0.627 5.154 4.527 0.000 0.000 0.348 441 F C -0.716 175.140 175.800 0.093 0.000 1.106 441 F CA -0.897 57.114 58.000 0.018 0.000 1.163 441 F CB 0.848 39.843 39.000 -0.007 0.000 1.129 441 F HN 0.441 nan 8.300 nan 0.000 0.516 442 F N 6.686 126.095 119.950 -0.901 0.000 2.507 442 F HA 0.274 4.801 4.527 0.000 0.000 0.328 442 F C -0.724 174.430 175.800 -1.076 0.000 1.136 442 F CA -0.813 56.753 58.000 -0.724 0.000 0.930 442 F CB 0.772 39.549 39.000 -0.372 0.000 1.166 442 F HN 0.429 nan 8.300 nan 0.000 0.436 443 D N 5.293 124.947 120.400 -1.243 0.000 2.411 443 D HA 0.263 4.903 4.640 0.000 0.000 0.225 443 D C 0.775 176.676 176.300 -0.665 0.000 1.156 443 D CA 0.258 53.788 54.000 -0.783 0.000 0.874 443 D CB 1.785 42.407 40.800 -0.296 0.000 1.034 443 D HN 0.797 nan 8.370 nan 0.000 0.502 444 A N 3.936 126.515 122.820 -0.401 0.000 2.121 444 A HA -0.152 4.169 4.320 0.000 0.000 0.218 444 A C 1.573 179.024 177.584 -0.221 0.000 1.154 444 A CA 0.937 52.810 52.037 -0.272 0.000 0.679 444 A CB 0.116 18.906 19.000 -0.349 0.000 0.795 444 A HN 0.466 nan 8.150 nan 0.000 0.458 445 D N 0.503 120.802 120.400 -0.168 0.000 2.103 445 D HA -0.111 4.529 4.640 0.000 0.000 0.199 445 D C 1.831 178.085 176.300 -0.077 0.000 0.978 445 D CA 1.706 55.662 54.000 -0.073 0.000 0.829 445 D CB -0.228 40.551 40.800 -0.034 0.000 0.981 445 D HN 0.740 nan 8.370 nan 0.000 0.464 446 K N -0.008 120.313 120.400 -0.131 0.000 2.374 446 K HA 0.200 4.520 4.320 0.000 0.000 0.196 446 K C 1.445 177.943 176.600 -0.170 0.000 1.023 446 K CA 0.217 56.431 56.287 -0.123 0.000 1.103 446 K CB 0.602 33.041 32.500 -0.100 0.000 0.848 446 K HN 0.144 nan 8.250 nan 0.000 0.528 447 L N 0.156 121.226 121.223 -0.255 0.000 2.993 447 L HA 0.294 4.634 4.340 0.000 0.000 0.264 447 L C 0.449 177.242 176.870 -0.129 0.000 1.154 447 L CA 0.009 54.685 54.840 -0.272 0.000 0.972 447 L CB 1.025 42.742 42.059 -0.569 0.000 1.373 447 L HN 0.400 nan 8.230 nan 0.000 0.564 448 G N -0.526 108.241 108.800 -0.055 0.000 2.619 448 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 448 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 448 G C -0.150 174.848 174.900 0.163 0.000 1.256 448 G CA -0.543 44.602 45.100 0.075 0.000 0.826 448 G HN 0.201 nan 8.290 nan 0.000 0.619 449 H N 0.284 119.387 119.070 0.055 0.000 2.555 449 H HA 0.045 4.601 4.556 0.000 0.000 0.269 449 H C 1.145 176.491 175.328 0.030 0.000 0.988 449 H CA 1.087 57.170 56.048 0.059 0.000 1.178 449 H CB 0.279 30.054 29.762 0.022 0.000 1.373 449 H HN 0.741 nan 8.280 nan 0.000 0.588 450 D N 2.230 122.700 120.400 0.118 0.000 2.956 450 D HA -0.138 4.502 4.640 0.000 0.000 0.240 450 D C -0.351 175.940 176.300 -0.015 0.000 1.141 450 D CA 0.267 54.270 54.000 0.005 0.000 0.820 450 D CB -0.532 40.153 40.800 -0.192 0.000 0.988 450 D HN 0.559 nan 8.370 nan 0.000 0.417 451 E N 0.961 121.179 120.200 0.030 0.000 2.301 451 E HA 0.504 4.854 4.350 0.000 0.000 0.275 451 E C 1.478 178.106 176.600 0.047 0.000 1.030 451 E CA -0.347 56.072 56.400 0.031 0.000 0.852 451 E CB 1.479 31.205 29.700 0.043 0.000 1.060 451 E HN 0.601 nan 8.360 nan 0.000 0.401 452 G N 2.736 111.580 108.800 0.072 0.000 2.279 452 G HA2 -0.367 3.593 3.960 0.000 0.000 0.223 452 G HA3 -0.367 3.593 3.960 0.000 0.000 0.223 452 G C 0.702 175.592 174.900 -0.016 0.000 1.015 452 G CA 0.136 45.293 45.100 0.094 0.000 0.621 452 G HN 0.483 nan 8.290 nan 0.000 0.506 453 K N -0.690 119.643 120.400 -0.111 0.000 3.606 453 K HA -0.273 4.047 4.320 0.000 0.000 0.289 453 K C 1.367 177.805 176.600 -0.269 0.000 1.221 453 K CA 2.416 58.518 56.287 -0.309 0.000 1.028 453 K CB -1.641 30.444 32.500 -0.692 0.000 1.299 453 K HN 0.678 nan 8.250 nan 0.000 0.454 454 E N 0.487 120.604 120.200 -0.138 0.000 2.077 454 E HA -0.147 4.203 4.350 0.000 0.000 0.193 454 E C 1.795 178.297 176.600 -0.163 0.000 0.989 454 E CA 1.716 58.032 56.400 -0.140 0.000 0.800 454 E CB -0.346 29.273 29.700 -0.135 0.000 0.746 454 E HN 0.606 nan 8.360 nan 0.000 0.452 455 H N 0.204 119.199 119.070 -0.124 0.000 2.353 455 H HA 0.039 4.595 4.556 0.000 0.000 0.300 455 H C 2.030 177.244 175.328 -0.189 0.000 1.090 455 H CA 1.550 57.551 56.048 -0.078 0.000 1.327 455 H CB 0.094 29.876 29.762 0.034 0.000 1.383 455 H HN -0.005 nan 8.280 nan 0.000 0.508 456 R N -0.171 120.120 120.500 -0.348 0.000 2.066 456 R HA -0.089 4.251 4.340 0.000 0.000 0.232 456 R C 2.313 178.492 176.300 -0.203 0.000 1.131 456 R CA 1.242 57.063 56.100 -0.465 0.000 0.955 456 R CB -0.340 29.583 30.300 -0.628 0.000 0.851 456 R HN 0.132 nan 8.270 nan 0.000 0.432 457 V N 1.200 121.009 119.914 -0.176 0.000 2.255 457 V HA -0.305 3.815 4.120 0.000 0.000 0.247 457 V C 2.475 178.551 176.094 -0.030 0.000 1.051 457 V CA 2.116 64.368 62.300 -0.080 0.000 1.018 457 V CB -0.831 30.956 31.823 -0.060 0.000 0.641 457 V HN 0.443 nan 8.190 nan 0.000 0.445 458 A N -0.104 122.694 122.820 -0.038 0.000 1.908 458 A HA -0.179 4.141 4.320 0.000 0.000 0.218 458 A C 2.417 180.024 177.584 0.039 0.000 1.181 458 A CA 2.366 54.399 52.037 -0.006 0.000 0.627 458 A CB -0.850 18.129 19.000 -0.035 0.000 0.818 458 A HN 0.621 nan 8.150 nan 0.000 0.445 459 A N -0.647 122.207 122.820 0.056 0.000 1.933 459 A HA 0.139 4.459 4.320 0.000 0.000 0.218 459 A C 2.398 180.052 177.584 0.118 0.000 1.175 459 A CA 1.896 53.995 52.037 0.104 0.000 0.628 459 A CB -1.309 17.775 19.000 0.140 0.000 0.814 459 A HN 0.735 nan 8.150 nan 0.000 0.444 460 G N -0.700 108.142 108.800 0.070 0.000 2.402 460 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 460 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 460 G C 1.481 176.473 174.900 0.154 0.000 1.162 460 G CA 1.183 46.338 45.100 0.092 0.000 0.777 460 G HN 0.308 nan 8.290 nan 0.000 0.539 461 V N 0.600 120.575 119.914 0.101 0.000 2.358 461 V HA -0.107 4.013 4.120 0.000 0.000 0.246 461 V C 2.644 178.796 176.094 0.097 0.000 1.047 461 V CA 2.156 64.511 62.300 0.091 0.000 1.035 461 V CB -0.156 31.698 31.823 0.052 0.000 0.658 461 V HN 0.415 nan 8.190 nan 0.000 0.452 462 E N 0.244 120.503 120.200 0.098 0.000 2.077 462 E HA -0.250 4.100 4.350 0.000 0.000 0.193 462 E C 1.911 178.570 176.600 0.099 0.000 0.989 462 E CA 1.609 58.058 56.400 0.082 0.000 0.800 462 E CB -0.479 29.271 29.700 0.083 0.000 0.746 462 E HN 0.528 nan 8.360 nan 0.000 0.452 463 F N 0.526 120.490 119.950 0.022 0.000 2.126 463 F HA -0.189 4.338 4.527 0.000 0.000 0.299 463 F C 2.006 177.803 175.800 -0.005 0.000 1.096 463 F CA 1.820 59.831 58.000 0.019 0.000 1.255 463 F CB -0.547 38.485 39.000 0.053 0.000 0.997 463 F HN 0.117 nan 8.300 nan 0.000 0.479 464 A N 0.387 123.293 122.820 0.143 0.000 1.930 464 A HA -0.146 4.174 4.320 0.000 0.000 0.217 464 A C 2.280 179.791 177.584 -0.120 0.000 1.175 464 A CA 1.425 53.524 52.037 0.104 0.000 0.627 464 A CB -0.543 18.613 19.000 0.260 0.000 0.815 464 A HN 0.320 nan 8.150 nan 0.000 0.443 465 K N 0.518 120.873 120.400 -0.075 0.000 2.057 465 K HA -0.127 4.193 4.320 0.000 0.000 0.207 465 K C 2.458 178.947 176.600 -0.185 0.000 1.049 465 K CA 1.654 57.882 56.287 -0.098 0.000 0.931 465 K CB -0.595 31.878 32.500 -0.046 0.000 0.714 465 K HN 0.671 nan 8.250 nan 0.000 0.440 466 S N 1.088 116.651 115.700 -0.229 0.000 2.399 466 S HA -0.071 4.399 4.470 0.000 0.000 0.231 466 S C 1.652 176.019 174.600 -0.389 0.000 1.022 466 S CA 0.916 58.957 58.200 -0.264 0.000 0.983 466 S CB 0.013 63.069 63.200 -0.241 0.000 0.803 466 S HN 0.064 nan 8.310 nan 0.000 0.480 467 K N 0.998 121.020 120.400 -0.631 0.000 2.426 467 K HA 0.260 4.580 4.320 0.000 0.000 0.193 467 K C 1.333 177.507 176.600 -0.710 0.000 1.028 467 K CA 0.593 56.394 56.287 -0.809 0.000 1.047 467 K CB -0.645 31.035 32.500 -1.366 0.000 0.821 467 K HN 0.641 nan 8.250 nan 0.000 0.513 468 G N 1.540 110.055 108.800 -0.474 0.000 2.182 468 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 468 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 468 G C 0.392 175.218 174.900 -0.124 0.000 1.042 468 G CA 0.273 45.228 45.100 -0.242 0.000 0.775 468 G HN 0.184 nan 8.290 nan 0.000 0.501 469 Y N -0.575 119.681 120.300 -0.073 0.000 2.231 469 Y HA 0.302 4.852 4.550 0.000 0.000 0.294 469 Y C 1.909 177.778 175.900 -0.052 0.000 1.120 469 Y CA 0.593 58.654 58.100 -0.064 0.000 1.141 469 Y CB -0.365 38.044 38.460 -0.086 0.000 1.022 469 Y HN 0.689 nan 8.280 nan 0.000 0.523 470 V N -1.116 118.861 119.914 0.103 0.000 2.680 470 V HA 0.672 4.792 4.120 0.000 0.000 0.309 470 V C -0.786 175.309 176.094 0.002 0.000 1.052 470 V CA -1.260 61.066 62.300 0.043 0.000 0.908 470 V CB 1.927 33.775 31.823 0.042 0.000 1.001 470 V HN 0.004 nan 8.190 nan 0.000 0.431 471 Q N 0.737 120.530 119.800 -0.012 0.000 2.333 471 Q HA 0.562 4.902 4.340 0.000 0.000 0.266 471 Q C -0.127 175.852 176.000 -0.035 0.000 1.053 471 Q CA -0.691 55.096 55.803 -0.026 0.000 0.890 471 Q CB 1.580 30.302 28.738 -0.028 0.000 1.337 471 Q HN 0.894 nan 8.270 nan 0.000 0.474 472 T N 1.136 115.668 114.554 -0.037 0.000 2.800 472 T HA 0.236 4.586 4.350 0.000 0.000 0.283 472 T C 1.013 175.673 174.700 -0.066 0.000 0.999 472 T CA 1.403 63.477 62.100 -0.043 0.000 1.176 472 T CB -0.380 68.467 68.868 -0.036 0.000 0.973 472 T HN 0.892 nan 8.240 nan 0.000 0.519 473 G N 3.369 112.115 108.800 -0.090 0.000 2.234 473 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 473 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 473 G C -0.119 174.637 174.900 -0.241 0.000 0.997 473 G CA -0.262 44.748 45.100 -0.150 0.000 0.623 473 G HN 0.671 nan 8.290 nan 0.000 0.514 474 D N 0.154 120.456 120.400 -0.164 0.000 2.362 474 D HA 0.496 5.136 4.640 0.000 0.000 0.242 474 D C 0.357 176.565 176.300 -0.153 0.000 1.132 474 D CA 0.095 54.001 54.000 -0.158 0.000 0.907 474 D CB 0.309 41.077 40.800 -0.053 0.000 1.195 474 D HN 0.156 nan 8.370 nan 0.000 0.429 475 Y N -0.011 120.277 120.300 -0.020 0.000 2.301 475 Y HA 0.322 4.872 4.550 0.000 0.000 0.325 475 Y C 0.473 176.353 175.900 -0.035 0.000 1.203 475 Y CA -0.916 57.167 58.100 -0.027 0.000 1.255 475 Y CB 1.216 39.656 38.460 -0.033 0.000 1.232 475 Y HN 0.252 nan 8.280 nan 0.000 0.501 476 C N 3.224 122.630 119.300 0.177 0.000 2.535 476 C HA 0.778 5.238 4.460 0.000 0.000 0.319 476 C C -1.157 173.844 174.990 0.018 0.000 1.171 476 C CA -0.686 58.370 59.018 0.064 0.000 1.394 476 C CB -0.004 27.769 27.740 0.054 0.000 1.990 476 C HN 0.567 nan 8.230 nan 0.000 0.466 477 V N 6.420 126.317 119.914 -0.029 0.000 2.370 477 V HA 0.537 4.657 4.120 0.000 0.000 0.279 477 V C -0.080 175.984 176.094 -0.051 0.000 1.029 477 V CA -0.294 61.969 62.300 -0.061 0.000 0.870 477 V CB 1.387 33.153 31.823 -0.096 0.000 0.984 477 V HN 0.714 nan 8.190 nan 0.000 0.451 478 V N 6.717 126.597 119.914 -0.055 0.000 2.495 478 V HA 0.550 4.670 4.120 0.000 0.000 0.298 478 V C -0.324 175.701 176.094 -0.116 0.000 1.031 478 V CA -0.423 61.853 62.300 -0.038 0.000 0.871 478 V CB 1.919 33.752 31.823 0.016 0.000 0.988 478 V HN 0.707 nan 8.190 nan 0.000 0.432 479 I N 6.046 126.569 120.570 -0.077 0.000 2.418 479 I HA 0.716 4.886 4.170 0.000 0.000 0.287 479 I C -0.269 175.812 176.117 -0.060 0.000 1.008 479 I CA -0.196 61.027 61.300 -0.129 0.000 1.104 479 I CB 1.420 39.384 38.000 -0.059 0.000 1.264 479 I HN 1.008 nan 8.210 nan 0.000 0.438 480 H N 3.912 122.936 119.070 -0.076 0.000 2.888 480 H HA 0.811 5.367 4.556 0.000 0.000 0.267 480 H C -1.076 174.176 175.328 -0.127 0.000 1.482 480 H CA -1.061 54.931 56.048 -0.093 0.000 1.165 480 H CB 0.518 30.220 29.762 -0.100 0.000 1.866 480 H HN 0.536 nan 8.280 nan 0.000 0.599 481 A N 0.224 123.073 122.820 0.050 0.000 2.287 481 A HA 0.439 4.759 4.320 0.000 0.000 0.273 481 A C -0.057 177.489 177.584 -0.063 0.000 1.091 481 A CA 0.077 52.056 52.037 -0.097 0.000 0.817 481 A CB -0.259 18.644 19.000 -0.162 0.000 1.069 481 A HN 0.842 nan 8.150 nan 0.000 0.492 482 D N -0.609 119.679 120.400 -0.187 0.000 2.206 482 D HA 0.058 4.698 4.640 0.000 0.000 0.272 482 D C 0.733 176.838 176.300 -0.324 0.000 1.196 482 D CA 0.424 54.232 54.000 -0.321 0.000 1.012 482 D CB -0.069 40.575 40.800 -0.259 0.000 1.139 482 D HN 0.500 nan 8.370 nan 0.000 0.522 483 H N -1.788 117.276 119.070 -0.010 0.000 2.525 483 H HA 0.125 4.681 4.556 0.000 0.000 0.275 483 H C 1.506 176.821 175.328 -0.022 0.000 0.984 483 H CA 0.591 56.632 56.048 -0.012 0.000 1.264 483 H CB 0.274 30.032 29.762 -0.006 0.000 1.432 483 H HN 0.410 nan 8.280 nan 0.000 0.549 484 K N 1.251 121.679 120.400 0.046 0.000 2.141 484 K HA 0.061 4.381 4.320 0.000 0.000 0.202 484 K C 0.422 177.006 176.600 -0.028 0.000 1.045 484 K CA 0.200 56.498 56.287 0.017 0.000 0.971 484 K CB 0.483 32.992 32.500 0.016 0.000 0.795 484 K HN -0.119 nan 8.250 nan 0.000 0.459 485 V N 3.389 123.250 119.914 -0.089 0.000 2.529 485 V HA 0.021 4.141 4.120 0.000 0.000 0.292 485 V C -0.207 175.793 176.094 -0.157 0.000 1.028 485 V CA 0.294 62.491 62.300 -0.172 0.000 1.074 485 V CB 0.809 32.417 31.823 -0.359 0.000 0.958 485 V HN 0.197 nan 8.190 nan 0.000 0.481 486 K N 2.901 123.244 120.400 -0.095 0.000 2.270 486 K HA 0.741 5.061 4.320 0.000 0.000 0.255 486 K C 0.682 177.299 176.600 0.028 0.000 0.936 486 K CA 0.377 56.644 56.287 -0.035 0.000 0.809 486 K CB 1.582 34.088 32.500 0.010 0.000 1.131 486 K HN 0.759 nan 8.250 nan 0.000 0.427 487 G N 1.441 110.270 108.800 0.049 0.000 2.376 487 G HA2 -0.223 3.737 3.960 0.000 0.000 0.208 487 G HA3 -0.223 3.737 3.960 0.000 0.000 0.208 487 G C -0.645 174.389 174.900 0.223 0.000 1.032 487 G CA 0.334 45.526 45.100 0.153 0.000 0.641 487 G HN 0.627 nan 8.290 nan 0.000 0.503 488 Y N -1.402 118.908 120.300 0.016 0.000 2.655 488 Y HA 0.825 5.376 4.550 0.000 0.000 0.336 488 Y C -0.156 175.750 175.900 0.011 0.000 1.154 488 Y CA -1.196 56.913 58.100 0.015 0.000 1.055 488 Y CB 0.988 39.456 38.460 0.014 0.000 1.295 488 Y HN 0.899 nan 8.280 nan 0.000 0.465 489 A N 1.418 124.265 122.820 0.045 0.000 2.260 489 A HA 0.366 4.686 4.320 0.000 0.000 0.308 489 A C -0.230 177.339 177.584 -0.025 0.000 1.254 489 A CA -0.294 51.713 52.037 -0.050 0.000 0.874 489 A CB -0.689 18.318 19.000 0.011 0.000 1.153 489 A HN 0.961 nan 8.150 nan 0.000 0.527 490 N N 1.496 120.100 118.700 -0.159 0.000 2.200 490 N HA 0.131 4.871 4.740 0.000 0.000 0.224 490 N C -0.093 175.365 175.510 -0.086 0.000 1.179 490 N CA -0.277 52.733 53.050 -0.066 0.000 0.877 490 N CB 0.427 38.839 38.487 -0.125 0.000 1.072 490 N HN 0.652 nan 8.380 nan 0.000 0.519 491 Q N 1.160 120.876 119.800 -0.140 0.000 2.315 491 Q HA 0.274 4.615 4.340 0.000 0.000 0.273 491 Q C -1.509 174.359 176.000 -0.220 0.000 1.053 491 Q CA -0.726 54.965 55.803 -0.185 0.000 0.817 491 Q CB 1.995 30.584 28.738 -0.248 0.000 1.326 491 Q HN 0.310 nan 8.270 nan 0.000 0.423 492 T N 0.979 115.429 114.554 -0.173 0.000 2.912 492 T HA 0.838 5.188 4.350 0.000 0.000 0.288 492 T C -0.712 173.892 174.700 -0.161 0.000 1.030 492 T CA -0.891 61.109 62.100 -0.166 0.000 1.020 492 T CB 1.428 70.228 68.868 -0.113 0.000 1.056 492 T HN 0.750 nan 8.240 nan 0.000 0.480 493 R N 1.765 122.174 120.500 -0.150 0.000 2.584 493 R HA 0.583 4.923 4.340 0.000 0.000 0.276 493 R C -1.537 174.710 176.300 -0.088 0.000 1.046 493 R CA -0.998 55.035 56.100 -0.111 0.000 0.906 493 R CB 1.300 31.539 30.300 -0.101 0.000 1.215 493 R HN 0.640 nan 8.270 nan 0.000 0.449 494 I N 4.255 124.771 120.570 -0.090 0.000 2.307 494 I HA 0.255 4.425 4.170 0.000 0.000 0.289 494 I C -0.582 175.519 176.117 -0.026 0.000 1.021 494 I CA -1.052 60.189 61.300 -0.098 0.000 1.224 494 I CB 1.177 39.042 38.000 -0.224 0.000 1.376 494 I HN 0.458 nan 8.210 nan 0.000 0.470 495 L N 5.521 126.770 121.223 0.045 0.000 2.342 495 L HA 0.656 4.996 4.340 0.000 0.000 0.271 495 L C -0.676 176.305 176.870 0.185 0.000 1.008 495 L CA -0.957 53.942 54.840 0.098 0.000 0.818 495 L CB 1.022 43.114 42.059 0.055 0.000 1.296 495 L HN 0.335 nan 8.230 nan 0.000 0.427 496 L N 3.313 124.640 121.223 0.173 0.000 2.313 496 L HA 0.518 4.858 4.340 0.000 0.000 0.282 496 L C 0.123 177.012 176.870 0.032 0.000 1.092 496 L CA -0.081 54.815 54.840 0.094 0.000 0.831 496 L CB 1.142 43.231 42.059 0.050 0.000 1.159 496 L HN 0.691 nan 8.230 nan 0.000 0.442 497 V N 2.999 122.917 119.914 0.007 0.000 2.583 497 V HA 0.438 4.558 4.120 0.000 0.000 0.287 497 V C 0.329 176.413 176.094 -0.017 0.000 1.051 497 V CA -0.502 61.800 62.300 0.003 0.000 1.010 497 V CB 0.824 32.653 31.823 0.009 0.000 0.988 497 V HN 0.876 nan 8.190 nan 0.000 0.478 498 E N 0.000 120.194 120.200 -0.010 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 498 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440