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 3hqq_1_S 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 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 Q N 0.606 120.389 119.800 -0.029 0.000 2.224 2 Q HA 0.162 4.502 4.340 -0.000 0.000 0.203 2 Q C 1.607 177.621 176.000 0.023 0.000 0.970 2 Q CA 1.788 57.575 55.803 -0.028 0.000 0.865 2 Q CB -0.371 28.323 28.738 -0.074 0.000 0.922 2 Q HN 0.720 nan 8.270 nan 0.000 0.445 3 L N -0.569 120.659 121.223 0.008 0.000 1.994 3 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 3 L C 2.139 179.025 176.870 0.026 0.000 1.071 3 L CA 1.403 56.249 54.840 0.009 0.000 0.745 3 L CB -0.648 41.410 42.059 -0.002 0.000 0.892 3 L HN 0.412 nan 8.230 nan 0.000 0.431 4 A N -0.919 121.925 122.820 0.039 0.000 1.877 4 A HA -0.337 3.983 4.320 -0.000 0.000 0.216 4 A C 2.023 179.637 177.584 0.050 0.000 1.186 4 A CA 1.973 54.033 52.037 0.038 0.000 0.620 4 A CB -1.040 17.986 19.000 0.043 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.450 119.513 119.070 -0.013 0.000 2.390 5 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 5 H C 1.895 177.212 175.328 -0.018 0.000 1.106 5 H CA 2.062 58.104 56.048 -0.010 0.000 1.297 5 H CB -0.089 29.666 29.762 -0.012 0.000 1.375 5 H HN 0.420 nan 8.280 nan 0.000 0.509 6 N N 0.173 118.874 118.700 0.001 0.000 2.272 6 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 6 N C 1.851 177.303 175.510 -0.097 0.000 1.014 6 N CA 1.099 54.111 53.050 -0.063 0.000 0.870 6 N CB -0.158 38.315 38.487 -0.024 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.324 121.503 121.223 -0.073 0.000 2.217 7 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 7 L C 2.184 179.009 176.870 -0.076 0.000 1.107 7 L CA 1.218 56.024 54.840 -0.057 0.000 0.783 7 L CB -0.579 41.463 42.059 -0.029 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.476 112.000 114.554 -0.131 0.000 3.100 8 T HA 0.138 4.488 4.350 -0.000 0.000 0.253 8 T C 0.773 175.387 174.700 -0.144 0.000 1.118 8 T CA -0.171 61.850 62.100 -0.131 0.000 1.058 8 T CB -0.313 68.463 68.868 -0.154 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.848 122.969 121.223 -0.171 0.000 2.452 9 L HA 0.525 4.865 4.340 -0.000 0.000 0.267 9 L C 0.496 177.339 176.870 -0.044 0.000 1.188 9 L CA -0.545 54.230 54.840 -0.110 0.000 0.821 9 L CB 0.917 42.916 42.059 -0.100 0.000 1.102 9 L HN 0.151 nan 8.230 nan 0.000 0.470 10 S N 0.991 116.686 115.700 -0.009 0.000 2.541 10 S HA 0.383 4.853 4.470 -0.000 0.000 0.280 10 S C 0.711 175.323 174.600 0.021 0.000 1.112 10 S CA -0.898 57.309 58.200 0.012 0.000 0.925 10 S CB 1.427 64.657 63.200 0.050 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.142 121.695 120.570 -0.028 0.000 2.454 11 I HA 0.057 4.227 4.170 -0.000 0.000 0.254 11 I C 0.697 176.822 176.117 0.013 0.000 1.156 11 I CA 1.593 62.857 61.300 -0.060 0.000 1.433 11 I CB -0.287 37.610 38.000 -0.171 0.000 1.082 11 I HN 0.510 nan 8.210 nan 0.000 0.432 12 F N 2.276 122.230 119.950 0.008 0.000 2.773 12 F HA 0.222 4.749 4.527 -0.000 0.000 0.304 12 F C 0.450 176.255 175.800 0.008 0.000 1.129 12 F CA -1.044 56.960 58.000 0.007 0.000 1.378 12 F CB -0.909 38.094 39.000 0.004 0.000 1.095 12 F HN 0.095 nan 8.300 nan 0.000 0.565 13 D N 2.557 123.069 120.400 0.186 0.000 2.424 13 D HA 0.091 4.731 4.640 -0.000 0.000 0.244 13 D C -1.966 174.395 176.300 0.101 0.000 1.134 13 D CA -1.114 52.954 54.000 0.113 0.000 0.881 13 D CB 0.289 41.137 40.800 0.079 0.000 1.191 13 D HN 0.072 nan 8.370 nan 0.000 0.445 14 P HA 0.045 nan 4.420 nan 0.000 0.275 14 P C -0.012 177.318 177.300 0.050 0.000 1.227 14 P CA -0.536 62.597 63.100 0.054 0.000 0.781 14 P CB 0.810 32.531 31.700 0.035 0.000 0.906 15 V N 0.627 120.566 119.914 0.041 0.000 3.385 15 V HA 0.644 4.764 4.120 -0.000 0.000 0.301 15 V C 0.451 176.557 176.094 0.020 0.000 1.082 15 V CA -0.710 61.605 62.300 0.025 0.000 1.085 15 V CB -0.177 31.653 31.823 0.011 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.719 124.533 122.820 -0.010 0.000 2.346 16 A HA 0.304 4.624 4.320 -0.000 0.000 0.252 16 A C 1.120 178.731 177.584 0.046 0.000 1.089 16 A CA 0.036 52.070 52.037 -0.005 0.000 0.797 16 A CB -0.322 18.591 19.000 -0.145 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.927 117.861 118.700 0.148 0.000 2.461 17 N HA 0.079 4.819 4.740 -0.000 0.000 0.188 17 N C -0.339 175.365 175.510 0.323 0.000 1.134 17 N CA 0.335 53.515 53.050 0.216 0.000 0.878 17 N CB -0.041 38.594 38.487 0.247 0.000 0.972 17 N HN 0.740 nan 8.380 nan 0.000 0.456 18 Y N -1.304 119.030 120.300 0.056 0.000 2.534 18 Y HA 0.498 5.048 4.550 -0.000 0.000 0.345 18 Y C -1.098 174.815 175.900 0.022 0.000 1.031 18 Y CA -1.625 56.498 58.100 0.040 0.000 1.022 18 Y CB 1.249 39.650 38.460 -0.097 0.000 1.292 18 Y HN -0.228 nan 8.280 nan 0.000 0.459 19 R N 2.773 123.270 120.500 -0.006 0.000 2.265 19 R HA 0.681 5.021 4.340 -0.000 0.000 0.328 19 R C 0.168 176.465 176.300 -0.005 0.000 0.969 19 R CA 0.232 56.277 56.100 -0.092 0.000 0.832 19 R CB 1.432 31.725 30.300 -0.013 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.409 127.174 122.820 -0.092 0.000 1.873 20 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 20 A C 0.988 178.594 177.584 0.037 0.000 1.186 20 A CA 1.267 53.329 52.037 0.042 0.000 0.616 20 A CB -0.340 18.670 19.000 0.017 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.197 123.018 122.820 0.003 0.000 2.386 21 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 21 A C 0.297 177.896 177.584 0.026 0.000 1.082 21 A CA -0.368 51.674 52.037 0.009 0.000 0.789 21 A CB 0.208 19.201 19.000 -0.010 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.733 121.252 120.500 0.031 0.000 2.589 22 R HA 0.581 4.921 4.340 -0.000 0.000 0.293 22 R C -1.154 175.172 176.300 0.042 0.000 0.963 22 R CA -0.446 55.681 56.100 0.044 0.000 0.905 22 R CB 1.345 31.676 30.300 0.053 0.000 1.144 22 R HN 0.675 nan 8.270 nan 0.000 0.459 23 I N 3.432 124.032 120.570 0.050 0.000 2.404 23 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 23 I C 0.149 176.306 176.117 0.067 0.000 0.992 23 I CA -0.585 60.746 61.300 0.052 0.000 1.149 23 I CB 1.497 39.526 38.000 0.048 0.000 1.315 23 I HN 0.296 nan 8.210 nan 0.000 0.446 24 I N 5.055 125.670 120.570 0.075 0.000 2.404 24 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 24 I C -0.823 175.352 176.117 0.097 0.000 0.992 24 I CA -0.473 60.890 61.300 0.105 0.000 1.149 24 I CB 1.691 39.776 38.000 0.142 0.000 1.315 24 I HN 0.515 nan 8.210 nan 0.000 0.446 25 C N 3.433 122.793 119.300 0.101 0.000 2.408 25 C HA 0.494 4.954 4.460 -0.000 0.000 0.321 25 C C 0.455 175.509 174.990 0.106 0.000 1.245 25 C CA -0.578 58.494 59.018 0.090 0.000 1.523 25 C CB 1.489 29.272 27.740 0.072 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.581 119.199 114.554 0.106 0.000 2.817 26 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 26 T C 0.037 174.804 174.700 0.112 0.000 0.964 26 T CA -0.163 62.012 62.100 0.124 0.000 1.085 26 T CB 0.287 69.229 68.868 0.123 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.420 124.073 120.570 0.139 0.000 2.312 27 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 27 I C 0.840 177.065 176.117 0.181 0.000 1.008 27 I CA -0.233 61.148 61.300 0.134 0.000 1.226 27 I CB 0.496 38.568 38.000 0.120 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.970 115.855 108.800 0.142 0.000 3.222 28 G HA2 0.548 4.508 3.960 -0.000 0.000 0.263 28 G HA3 0.548 4.508 3.960 -0.000 0.000 0.263 28 G C -2.410 172.579 174.900 0.149 0.000 1.312 28 G CA -0.622 44.571 45.100 0.154 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.014 nan 4.420 nan 0.000 0.216 29 P C 2.055 179.385 177.300 0.050 0.000 1.150 29 P CA 1.549 64.705 63.100 0.093 0.000 0.837 29 P CB 0.154 31.875 31.700 0.034 0.000 0.786 30 S N -1.157 114.559 115.700 0.028 0.000 2.419 30 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 30 S C 1.451 176.063 174.600 0.019 0.000 1.016 30 S CA 1.866 60.073 58.200 0.011 0.000 0.974 30 S CB -0.921 62.276 63.200 -0.005 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.630 112.945 114.554 0.035 0.000 3.091 31 T HA 0.300 4.650 4.350 -0.000 0.000 0.277 31 T C 1.106 175.822 174.700 0.026 0.000 0.996 31 T CA -0.359 61.761 62.100 0.032 0.000 0.897 31 T CB 0.230 69.122 68.868 0.040 0.000 1.109 31 T HN 0.177 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.054 119.800 0.020 0.000 2.167 32 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 32 Q C 1.175 177.156 176.000 -0.031 0.000 0.970 32 Q CA 0.796 56.586 55.803 -0.022 0.000 0.855 32 Q CB 0.022 28.717 28.738 -0.071 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.077 114.614 115.700 -0.015 0.000 2.572 33 S HA 0.037 4.507 4.470 -0.000 0.000 0.279 33 S C 1.240 175.836 174.600 -0.008 0.000 1.341 33 S CA -0.509 57.683 58.200 -0.014 0.000 1.043 33 S CB 1.484 64.680 63.200 -0.006 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.259 122.168 119.914 -0.009 0.000 2.392 34 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 34 V C 2.787 178.882 176.094 0.002 0.000 1.059 34 V CA 2.378 64.675 62.300 -0.004 0.000 1.051 34 V CB -1.161 30.659 31.823 -0.006 0.000 0.658 34 V HN 0.957 nan 8.190 nan 0.000 0.455 35 E N 0.320 120.521 120.200 0.002 0.000 2.077 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 35 E C 2.219 178.825 176.600 0.010 0.000 0.989 35 E CA 1.511 57.915 56.400 0.006 0.000 0.800 35 E CB -0.532 29.172 29.700 0.005 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.184 123.009 122.820 0.010 0.000 1.902 36 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 36 A C 2.264 179.859 177.584 0.019 0.000 1.181 36 A CA 1.249 53.295 52.037 0.015 0.000 0.623 36 A CB -0.684 18.324 19.000 0.013 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.182 120.051 121.223 0.017 0.000 2.083 37 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 37 L C 2.594 179.477 176.870 0.022 0.000 1.083 37 L CA 1.712 56.565 54.840 0.020 0.000 0.752 37 L CB -0.355 41.713 42.059 0.015 0.000 0.899 37 L HN 0.323 nan 8.230 nan 0.000 0.433 38 K N -0.025 120.386 120.400 0.018 0.000 2.097 38 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 38 K C 2.054 178.668 176.600 0.024 0.000 1.049 38 K CA 1.276 57.575 56.287 0.020 0.000 0.933 38 K CB -0.423 32.086 32.500 0.015 0.000 0.717 38 K HN 0.349 nan 8.250 nan 0.000 0.442 39 G N 0.499 109.314 108.800 0.025 0.000 2.418 39 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 39 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 39 G C 1.298 176.219 174.900 0.034 0.000 1.158 39 G CA 0.510 45.627 45.100 0.029 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.468 121.713 121.223 0.035 0.000 2.046 40 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 40 L C 2.788 179.683 176.870 0.041 0.000 1.077 40 L CA 1.082 55.946 54.840 0.041 0.000 0.747 40 L CB -0.518 41.566 42.059 0.041 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.252 119.341 120.570 0.038 0.000 2.226 41 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 41 I C 2.451 178.592 176.117 0.041 0.000 1.100 41 I CA 1.141 62.465 61.300 0.040 0.000 1.374 41 I CB -0.203 37.819 38.000 0.035 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.239 119.583 119.800 0.036 0.000 2.167 42 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 42 Q C 2.303 178.324 176.000 0.035 0.000 0.970 42 Q CA 1.498 57.322 55.803 0.035 0.000 0.855 42 Q CB -0.085 28.671 28.738 0.029 0.000 0.911 42 Q HN 0.406 nan 8.270 nan 0.000 0.438 43 S N -1.062 114.660 115.700 0.037 0.000 2.453 43 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 43 S C 1.166 175.790 174.600 0.040 0.000 1.005 43 S CA 0.907 59.130 58.200 0.038 0.000 0.949 43 S CB 0.399 63.625 63.200 0.044 0.000 0.774 43 S HN 0.656 nan 8.310 nan 0.000 0.510 44 G N 1.077 109.903 108.800 0.044 0.000 2.200 44 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.145 44 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.145 44 G C -0.045 174.886 174.900 0.052 0.000 1.021 44 G CA -0.201 44.928 45.100 0.048 0.000 0.720 44 G HN 0.408 nan 8.290 nan 0.000 0.494 45 M N 1.351 120.983 119.600 0.052 0.000 2.188 45 M HA 0.599 5.079 4.480 -0.000 0.000 0.354 45 M C 0.941 177.275 176.300 0.056 0.000 1.342 45 M CA 0.427 55.760 55.300 0.055 0.000 1.117 45 M CB 0.996 33.628 32.600 0.053 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.316 119.052 115.700 0.061 0.000 2.506 46 S HA 0.231 4.701 4.470 -0.000 0.000 0.219 46 S C -0.045 174.590 174.600 0.059 0.000 1.031 46 S CA -0.316 57.920 58.200 0.060 0.000 0.911 46 S CB 0.494 63.733 63.200 0.064 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.626 121.582 119.914 0.070 0.000 2.638 47 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 47 V C -0.665 175.474 176.094 0.074 0.000 1.052 47 V CA -1.129 61.215 62.300 0.073 0.000 0.885 47 V CB 1.457 33.350 31.823 0.116 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.588 127.438 122.820 0.050 0.000 2.276 48 A HA 0.802 5.122 4.320 -0.000 0.000 0.316 48 A C -0.139 177.472 177.584 0.045 0.000 1.229 48 A CA -0.619 51.452 52.037 0.057 0.000 0.851 48 A CB 0.709 19.738 19.000 0.048 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.291 123.843 120.500 0.087 0.000 2.338 49 R HA 0.634 4.974 4.340 -0.000 0.000 0.317 49 R C -1.059 175.316 176.300 0.125 0.000 0.968 49 R CA -0.384 55.768 56.100 0.086 0.000 0.849 49 R CB 0.751 31.177 30.300 0.211 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.547 123.210 119.600 0.105 0.000 2.205 50 M HA 0.254 4.734 4.480 -0.000 0.000 0.344 50 M C -0.410 175.989 176.300 0.165 0.000 1.085 50 M CA -0.855 54.543 55.300 0.163 0.000 1.001 50 M CB 1.670 34.356 32.600 0.142 0.000 1.626 50 M HN 0.410 nan 8.290 nan 0.000 0.442 51 N N 2.148 120.992 118.700 0.240 0.000 2.426 51 N HA 0.260 5.000 4.740 -0.000 0.000 0.257 51 N C -0.576 175.085 175.510 0.252 0.000 1.002 51 N CA -0.249 52.964 53.050 0.272 0.000 0.942 51 N CB 0.570 39.255 38.487 0.330 0.000 1.112 51 N HN 0.507 nan 8.380 nan 0.000 0.499 52 F N 1.211 121.138 119.950 -0.039 0.000 2.811 52 F HA 0.129 4.656 4.527 -0.000 0.000 0.301 52 F C 2.066 177.877 175.800 0.019 0.000 1.151 52 F CA 0.159 58.154 58.000 -0.009 0.000 1.412 52 F CB 0.077 39.039 39.000 -0.063 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.659 114.066 115.700 0.042 0.000 2.481 53 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 53 S C 0.145 174.478 174.600 -0.446 0.000 0.996 53 S CA 0.683 58.736 58.200 -0.245 0.000 0.942 53 S CB -0.402 62.550 63.200 -0.415 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.141 117.972 119.070 0.073 0.000 2.797 54 H HA 0.608 5.164 4.556 -0.000 0.000 0.372 54 H C 0.668 175.947 175.328 -0.082 0.000 1.168 54 H CA -0.085 55.949 56.048 -0.023 0.000 1.163 54 H CB 1.367 31.108 29.762 -0.036 0.000 1.778 54 H HN 0.217 nan 8.280 nan 0.000 0.551 55 G N 0.625 109.321 108.800 -0.173 0.000 2.593 55 G HA2 0.054 4.014 3.960 -0.000 0.000 0.237 55 G HA3 0.054 4.014 3.960 -0.000 0.000 0.237 55 G C -0.489 174.261 174.900 -0.251 0.000 1.312 55 G CA -0.215 44.622 45.100 -0.437 0.000 0.896 55 G HN 1.277 nan 8.290 nan 0.000 0.574 56 S N -3.298 112.246 115.700 -0.260 0.000 2.672 56 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 56 S C 0.525 175.082 174.600 -0.071 0.000 1.171 56 S CA 0.322 58.446 58.200 -0.127 0.000 0.817 56 S CB 1.247 64.385 63.200 -0.103 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.172 119.086 119.070 -0.260 0.000 2.387 57 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 57 H C 1.984 177.213 175.328 -0.164 0.000 1.090 57 H CA 1.623 57.401 56.048 -0.451 0.000 1.332 57 H CB 0.148 29.553 29.762 -0.596 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.580 120.815 120.200 0.058 0.000 2.051 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 58 E C 1.938 178.565 176.600 0.044 0.000 0.991 58 E CA 0.933 57.374 56.400 0.069 0.000 0.799 58 E CB -0.079 29.648 29.700 0.045 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.753 120.966 120.300 -0.145 0.000 2.145 59 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 59 Y C 2.286 178.067 175.900 -0.199 0.000 1.145 59 Y CA 2.067 60.036 58.100 -0.218 0.000 1.148 59 Y CB -0.188 38.048 38.460 -0.374 0.000 0.981 59 Y HN 0.198 nan 8.280 nan 0.000 0.507 60 H N -0.699 118.389 119.070 0.030 0.000 2.457 60 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 60 H C 2.060 177.444 175.328 0.093 0.000 1.064 60 H CA 1.583 57.638 56.048 0.012 0.000 1.330 60 H CB -0.277 29.421 29.762 -0.106 0.000 1.395 60 H HN 0.402 nan 8.280 nan 0.000 0.541 61 Q N 0.716 120.665 119.800 0.248 0.000 2.084 61 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 61 Q C 2.074 178.115 176.000 0.069 0.000 0.978 61 Q CA 1.965 57.910 55.803 0.236 0.000 0.844 61 Q CB -0.223 28.677 28.738 0.270 0.000 0.898 61 Q HN 0.298 nan 8.270 nan 0.000 0.426 62 T N -0.418 114.114 114.554 -0.036 0.000 2.746 62 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 62 T C 1.716 176.354 174.700 -0.104 0.000 1.039 62 T CA 1.700 63.738 62.100 -0.103 0.000 1.142 62 T CB -0.577 68.160 68.868 -0.218 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.938 116.419 114.554 -0.122 0.000 2.746 63 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 63 T C 1.968 176.674 174.700 0.010 0.000 1.039 63 T CA 0.852 62.919 62.100 -0.055 0.000 1.142 63 T CB -0.391 68.485 68.868 0.013 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.513 122.111 120.570 0.047 0.000 2.179 64 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 64 I C 2.339 178.460 176.117 0.006 0.000 1.088 64 I CA 0.985 62.307 61.300 0.037 0.000 1.357 64 I CB -0.323 37.707 38.000 0.051 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.037 119.738 118.700 0.002 0.000 2.142 65 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 65 N C 1.552 177.054 175.510 -0.014 0.000 1.023 65 N CA 1.255 54.299 53.050 -0.009 0.000 0.852 65 N CB -0.690 37.791 38.487 -0.009 0.000 0.998 65 N HN 0.315 nan 8.380 nan 0.000 0.424 66 N N 0.420 119.108 118.700 -0.020 0.000 2.166 66 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 66 N C 1.786 177.290 175.510 -0.009 0.000 1.019 66 N CA 0.434 53.472 53.050 -0.019 0.000 0.856 66 N CB -0.499 37.968 38.487 -0.032 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.986 120.898 119.914 -0.004 0.000 2.307 67 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 67 V C 2.272 178.364 176.094 -0.004 0.000 1.045 67 V CA 1.501 63.802 62.300 0.002 0.000 1.024 67 V CB -0.351 31.477 31.823 0.009 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.443 120.050 120.500 -0.010 0.000 2.081 68 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 68 R C 2.464 178.755 176.300 -0.014 0.000 1.131 68 R CA 1.735 57.824 56.100 -0.017 0.000 0.960 68 R CB -0.348 29.938 30.300 -0.024 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.076 119.869 119.800 -0.012 0.000 2.084 69 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 69 Q C 2.000 177.997 176.000 -0.005 0.000 0.978 69 Q CA 1.644 57.441 55.803 -0.009 0.000 0.844 69 Q CB -0.046 28.686 28.738 -0.010 0.000 0.898 69 Q HN 0.389 nan 8.270 nan 0.000 0.426 70 A N 0.689 123.508 122.820 -0.002 0.000 1.902 70 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 70 A C 2.255 179.842 177.584 0.006 0.000 1.181 70 A CA 1.621 53.660 52.037 0.003 0.000 0.623 70 A CB -0.875 18.129 19.000 0.006 0.000 0.818 70 A HN 0.537 nan 8.150 nan 0.000 0.443 71 A N -0.133 122.689 122.820 0.004 0.000 1.902 71 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 71 A C 2.496 180.081 177.584 0.003 0.000 1.181 71 A CA 2.034 54.074 52.037 0.005 0.000 0.623 71 A CB -0.985 18.015 19.000 -0.000 0.000 0.818 71 A HN 1.037 nan 8.150 nan 0.000 0.443 72 A N -0.332 122.486 122.820 -0.004 0.000 1.902 72 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 72 A C 1.904 179.489 177.584 0.002 0.000 1.181 72 A CA 1.701 53.734 52.037 -0.005 0.000 0.623 72 A CB -0.521 18.472 19.000 -0.011 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.744 119.458 120.200 0.003 0.000 2.204 73 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 73 E C 1.246 177.853 176.600 0.011 0.000 0.990 73 E CA 0.718 57.122 56.400 0.006 0.000 0.821 73 E CB -0.089 29.614 29.700 0.005 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.477 74 L N -0.832 120.399 121.223 0.014 0.000 2.693 74 L HA 0.237 4.577 4.340 -0.000 0.000 0.235 74 L C 0.869 177.755 176.870 0.027 0.000 1.127 74 L CA -0.007 54.845 54.840 0.021 0.000 0.914 74 L CB 0.573 42.646 42.059 0.023 0.000 1.193 74 L HN 0.168 nan 8.230 nan 0.000 0.502 75 G N 1.692 110.506 108.800 0.024 0.000 2.338 75 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.296 75 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.296 75 G C -0.046 174.879 174.900 0.041 0.000 1.040 75 G CA 0.508 45.627 45.100 0.031 0.000 1.004 75 G HN 0.285 nan 8.290 nan 0.000 0.509 76 V N -3.842 116.091 119.914 0.031 0.000 3.130 76 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 76 V C -0.336 175.768 176.094 0.017 0.000 1.158 76 V CA -1.959 60.363 62.300 0.038 0.000 1.029 76 V CB 2.249 34.100 31.823 0.046 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.140 120.850 118.700 0.016 0.000 2.424 77 N HA 0.596 5.336 4.740 -0.000 0.000 0.271 77 N C -1.380 174.134 175.510 0.007 0.000 0.985 77 N CA -0.326 52.721 53.050 -0.005 0.000 0.921 77 N CB 1.994 40.470 38.487 -0.019 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.579 122.149 120.570 0.001 0.000 2.406 78 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 78 I C 0.573 176.690 176.117 -0.000 0.000 0.999 78 I CA -1.069 60.237 61.300 0.010 0.000 1.124 78 I CB 1.089 39.098 38.000 0.015 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.585 130.409 122.820 0.006 0.000 2.445 79 A HA 0.552 4.872 4.320 -0.000 0.000 0.242 79 A C -0.086 177.486 177.584 -0.019 0.000 1.075 79 A CA 0.006 52.039 52.037 -0.007 0.000 0.777 79 A CB 0.206 19.211 19.000 0.007 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.428 121.969 120.570 -0.047 0.000 2.378 80 I HA 0.515 4.685 4.170 -0.000 0.000 0.291 80 I C 0.399 176.434 176.117 -0.137 0.000 0.992 80 I CA -0.132 61.130 61.300 -0.063 0.000 1.154 80 I CB 1.844 39.816 38.000 -0.046 0.000 1.315 80 I HN 0.704 nan 8.210 nan 0.000 0.448 81 A N 7.360 130.055 122.820 -0.207 0.000 2.342 81 A HA 0.709 5.029 4.320 -0.000 0.000 0.323 81 A C -1.080 176.278 177.584 -0.375 0.000 1.125 81 A CA -0.524 51.240 52.037 -0.453 0.000 0.785 81 A CB 1.319 19.771 19.000 -0.912 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.473 123.467 121.223 -0.380 0.000 2.280 82 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 82 L C -0.929 175.780 176.870 -0.268 0.000 1.023 82 L CA -0.523 54.131 54.840 -0.308 0.000 0.819 82 L CB 0.966 42.792 42.059 -0.388 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.287 124.625 120.400 -0.103 0.000 2.456 83 D HA 0.125 4.765 4.640 -0.000 0.000 0.219 83 D C 0.009 176.362 176.300 0.089 0.000 1.126 83 D CA -0.152 53.895 54.000 0.080 0.000 0.890 83 D CB 1.089 42.018 40.800 0.216 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.594 115.167 114.554 0.033 0.000 2.900 84 T HA 0.044 4.394 4.350 -0.000 0.000 0.307 84 T C 1.323 176.082 174.700 0.098 0.000 1.065 84 T CA -0.376 61.748 62.100 0.040 0.000 1.105 84 T CB 1.950 70.822 68.868 0.006 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.936 122.403 120.400 0.111 0.000 2.025 85 K HA 0.157 4.477 4.320 -0.000 0.000 0.207 85 K C 1.181 177.794 176.600 0.022 0.000 1.049 85 K CA 1.098 57.414 56.287 0.049 0.000 0.933 85 K CB -1.006 31.519 32.500 0.042 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.860 109.685 108.800 0.041 0.000 2.829 86 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.628 86 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.628 86 G C -2.706 172.202 174.900 0.012 0.000 1.412 86 G CA -0.465 44.661 45.100 0.044 0.000 0.864 86 G HN 0.218 nan 8.290 nan 0.000 0.544 87 P HA 0.316 nan 4.420 nan 0.000 0.271 87 P C -0.286 176.947 177.300 -0.111 0.000 1.216 87 P CA 0.520 63.620 63.100 0.001 0.000 0.771 87 P CB 0.856 32.601 31.700 0.075 0.000 0.864 88 E N 1.927 122.067 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 88 E C -0.443 176.091 176.600 -0.109 0.000 0.885 88 E CA -0.881 55.435 56.400 -0.141 0.000 0.767 88 E CB 1.932 31.579 29.700 -0.089 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.617 123.109 120.570 -0.129 0.000 2.336 89 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 89 I C 0.075 176.181 176.117 -0.017 0.000 0.991 89 I CA -0.464 60.794 61.300 -0.071 0.000 1.227 89 I CB 0.792 38.736 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.141 123.649 120.500 0.012 0.000 2.795 90 R HA 0.470 4.810 4.340 -0.000 0.000 0.275 90 R C -0.311 176.026 176.300 0.061 0.000 0.981 90 R CA -0.751 55.376 56.100 0.046 0.000 0.917 90 R CB 2.544 32.872 30.300 0.047 0.000 1.202 90 R HN 0.725 nan 8.270 nan 0.000 0.469 91 T N -1.126 113.500 114.554 0.120 0.000 2.766 91 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 91 T C 0.920 175.692 174.700 0.119 0.000 1.024 91 T CA -0.325 61.876 62.100 0.168 0.000 1.018 91 T CB 1.032 70.059 68.868 0.266 0.000 1.002 91 T HN 0.613 nan 8.240 nan 0.000 0.532 92 G N -0.022 108.871 108.800 0.154 0.000 2.504 92 G HA2 0.441 4.401 3.960 -0.000 0.000 0.257 92 G HA3 0.441 4.401 3.960 -0.000 0.000 0.257 92 G C -0.384 174.363 174.900 -0.256 0.000 1.451 92 G CA -0.888 44.276 45.100 0.106 0.000 1.059 92 G HN 0.875 nan 8.290 nan 0.000 0.550 93 Q N -0.803 118.849 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 -0.000 0.000 0.242 93 Q C -1.345 174.347 176.000 -0.513 0.000 0.932 93 Q CA 0.015 55.647 55.803 -0.285 0.000 0.891 93 Q CB 1.598 30.277 28.738 -0.098 0.000 1.222 93 Q HN 0.339 nan 8.270 nan 0.000 0.453 94 F N -0.300 119.670 119.950 0.033 0.000 2.458 94 F HA 0.301 4.828 4.527 -0.000 0.000 0.330 94 F C 0.215 176.029 175.800 0.024 0.000 1.082 94 F CA -1.195 56.820 58.000 0.026 0.000 0.995 94 F CB 0.958 39.934 39.000 -0.039 0.000 1.170 94 F HN 0.173 nan 8.300 nan 0.000 0.478 95 V N 2.050 122.095 119.914 0.218 0.000 2.673 95 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 95 V C 0.969 177.127 176.094 0.107 0.000 1.046 95 V CA 1.051 63.426 62.300 0.126 0.000 1.126 95 V CB 0.368 32.257 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.579 112.420 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.257 96 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.257 96 G C 1.193 176.122 174.900 0.050 0.000 0.983 96 G CA 0.692 45.820 45.100 0.047 0.000 0.676 96 G HN 2.264 nan 8.290 nan 0.000 0.528 97 G N -1.115 107.731 108.800 0.077 0.000 2.284 97 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.261 97 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.261 97 G C 0.152 175.118 174.900 0.112 0.000 0.997 97 G CA 1.350 46.499 45.100 0.081 0.000 0.621 97 G HN 1.740 nan 8.290 nan 0.000 0.534 98 D N -0.716 119.734 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 -0.000 0.000 0.257 98 D C -0.564 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.547 54.529 54.000 -0.029 0.000 0.914 98 D CB 1.509 42.272 40.800 -0.062 0.000 1.431 98 D HN 1.172 nan 8.370 nan 0.000 0.454 99 A N 1.005 123.572 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.827 4.320 -0.000 0.000 0.289 99 A C -1.556 175.772 177.584 -0.426 0.000 1.044 99 A CA -0.625 51.117 52.037 -0.492 0.000 0.761 99 A CB 1.324 19.783 19.000 -0.902 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.624 124.389 119.914 -0.248 0.000 2.322 100 V HA 0.233 4.353 4.120 -0.000 0.000 0.258 100 V C -0.041 175.969 176.094 -0.141 0.000 1.074 100 V CA -0.135 62.056 62.300 -0.182 0.000 0.909 100 V CB 0.475 32.231 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.722 124.230 119.600 -0.152 0.000 2.108 101 M HA 0.393 4.873 4.480 -0.000 0.000 0.347 101 M C 0.277 176.558 176.300 -0.032 0.000 1.326 101 M CA 0.224 55.475 55.300 -0.081 0.000 1.126 101 M CB 0.374 32.928 32.600 -0.076 0.000 1.606 101 M HN 0.578 nan 8.290 nan 0.000 0.462 102 E N 2.230 122.421 120.200 -0.014 0.000 2.248 102 E HA 0.391 4.741 4.350 -0.000 0.000 0.272 102 E C -0.188 176.416 176.600 0.007 0.000 1.008 102 E CA -0.895 55.503 56.400 -0.004 0.000 0.856 102 E CB 2.019 31.717 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.536 121.041 120.500 0.008 0.000 2.537 103 R HA 0.123 4.463 4.340 -0.000 0.000 0.280 103 R C 0.763 177.069 176.300 0.010 0.000 1.058 103 R CA 1.331 57.438 56.100 0.011 0.000 1.057 103 R CB 0.046 30.350 30.300 0.007 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.178 110.985 108.800 0.012 0.000 2.268 104 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.240 104 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.240 104 G C 0.179 175.082 174.900 0.004 0.000 1.010 104 G CA 0.119 45.224 45.100 0.008 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.388 123.211 122.820 0.006 0.000 2.466 105 A HA 0.584 4.904 4.320 -0.000 0.000 0.238 105 A C 0.697 178.272 177.584 -0.015 0.000 1.074 105 A CA 1.498 53.537 52.037 0.004 0.000 0.774 105 A CB 0.224 19.231 19.000 0.012 0.000 1.015 105 A HN 0.847 nan 8.150 nan 0.000 0.498 106 T N 1.202 115.739 114.554 -0.027 0.000 2.799 106 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 106 T C 0.070 174.702 174.700 -0.114 0.000 0.973 106 T CA 0.118 62.157 62.100 -0.102 0.000 1.035 106 T CB 0.165 68.968 68.868 -0.108 0.000 0.932 106 T HN 1.183 nan 8.240 nan 0.000 0.469 107 C N 2.547 121.717 119.300 -0.218 0.000 3.154 107 C HA 0.859 5.319 4.460 -0.000 0.000 0.312 107 C C -1.748 172.969 174.990 -0.455 0.000 1.349 107 C CA -1.226 57.704 59.018 -0.146 0.000 1.518 107 C CB 0.323 28.124 27.740 0.102 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.870 121.143 120.300 -0.045 0.000 2.361 108 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 108 Y C 0.296 176.004 175.900 -0.319 0.000 0.965 108 Y CA -0.689 57.322 58.100 -0.148 0.000 1.091 108 Y CB 2.066 40.445 38.460 -0.136 0.000 1.182 108 Y HN 0.827 nan 8.280 nan 0.000 0.450 109 V N 0.499 120.250 119.914 -0.272 0.000 2.417 109 V HA 0.837 4.957 4.120 -0.000 0.000 0.291 109 V C -0.485 175.451 176.094 -0.263 0.000 1.024 109 V CA -0.273 61.734 62.300 -0.488 0.000 0.861 109 V CB 1.431 32.939 31.823 -0.525 0.000 0.985 109 V HN 0.773 nan 8.190 nan 0.000 0.436 110 T N 2.573 116.982 114.554 -0.242 0.000 2.907 110 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 110 T C 0.790 175.472 174.700 -0.031 0.000 1.043 110 T CA 0.320 62.349 62.100 -0.118 0.000 1.003 110 T CB 1.869 70.636 68.868 -0.168 0.000 1.084 110 T HN 1.162 nan 8.240 nan 0.000 0.483 111 T N 0.024 114.581 114.554 0.005 0.000 3.105 111 T HA 0.210 4.560 4.350 -0.000 0.000 0.253 111 T C 0.369 175.246 174.700 0.295 0.000 1.047 111 T CA -0.369 61.771 62.100 0.066 0.000 0.944 111 T CB -0.151 68.697 68.868 -0.034 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.708 124.263 120.400 0.259 0.000 2.412 112 D HA 0.094 4.734 4.640 -0.000 0.000 0.257 112 D C -1.029 175.448 176.300 0.294 0.000 1.217 112 D CA -2.167 51.990 54.000 0.261 0.000 0.897 112 D CB 1.520 42.469 40.800 0.248 0.000 1.132 112 D HN 0.105 nan 8.370 nan 0.000 0.493 113 P HA -0.080 nan 4.420 nan 0.000 0.223 113 P C 1.087 178.264 177.300 -0.206 0.000 1.151 113 P CA 0.577 63.590 63.100 -0.143 0.000 0.787 113 P CB 0.079 31.757 31.700 -0.036 0.000 0.788 114 A N -0.345 122.437 122.820 -0.063 0.000 2.054 114 A HA -0.187 4.133 4.320 -0.000 0.000 0.223 114 A C 1.638 179.006 177.584 -0.360 0.000 1.169 114 A CA 1.468 53.396 52.037 -0.181 0.000 0.655 114 A CB -1.820 17.086 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.149 118.707 119.950 -0.157 0.000 2.693 115 F HA 0.343 4.870 4.527 -0.000 0.000 0.303 115 F C 2.195 177.883 175.800 -0.186 0.000 1.097 115 F CA 0.233 58.173 58.000 -0.100 0.000 1.330 115 F CB 0.071 39.093 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.265 122.878 122.820 -0.346 0.000 2.015 116 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 116 A C 1.475 178.967 177.584 -0.153 0.000 1.163 116 A CA 1.933 53.722 52.037 -0.414 0.000 0.646 116 A CB -0.498 18.135 19.000 -0.613 0.000 0.806 116 A HN 0.391 nan 8.150 nan 0.000 0.448 117 D N -1.462 118.857 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 -0.000 0.000 0.231 117 D C 0.379 176.646 176.300 -0.054 0.000 1.229 117 D CA 0.044 53.991 54.000 -0.088 0.000 0.828 117 D CB -0.248 40.499 40.800 -0.088 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.387 120.001 120.400 -0.020 0.000 3.147 118 K HA 0.382 4.702 4.320 -0.000 0.000 0.190 118 K C 0.434 177.160 176.600 0.209 0.000 1.094 118 K CA -0.741 55.573 56.287 0.045 0.000 1.024 118 K CB 0.402 32.871 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.114 110.036 108.800 0.204 0.000 2.667 119 G HA2 0.402 4.362 3.960 -0.000 0.000 0.250 119 G HA3 0.402 4.362 3.960 -0.000 0.000 0.250 119 G C -0.149 175.023 174.900 0.453 0.000 1.212 119 G CA 0.351 45.676 45.100 0.374 0.000 0.874 119 G HN 0.420 nan 8.290 nan 0.000 0.561 120 T N -3.225 111.653 114.554 0.539 0.000 2.762 120 T HA 0.390 4.740 4.350 -0.000 0.000 0.301 120 T C 1.083 175.985 174.700 0.337 0.000 1.299 120 T CA -0.160 62.165 62.100 0.375 0.000 1.005 120 T CB 1.581 70.598 68.868 0.248 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.227 120.709 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 121 K C 0.926 177.660 176.600 0.224 0.000 1.047 121 K CA 1.945 58.285 56.287 0.087 0.000 0.935 121 K CB -0.384 32.114 32.500 -0.004 0.000 0.728 121 K HN 0.489 nan 8.250 nan 0.000 0.452 122 D N 0.930 121.473 120.400 0.238 0.000 2.103 122 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 122 D C 0.281 176.774 176.300 0.322 0.000 0.978 122 D CA 1.184 55.335 54.000 0.252 0.000 0.829 122 D CB 0.204 41.125 40.800 0.203 0.000 0.981 122 D HN 0.282 nan 8.370 nan 0.000 0.464 123 K N -0.309 120.297 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 123 K C -1.750 175.071 176.600 0.368 0.000 0.956 123 K CA -0.571 55.862 56.287 0.243 0.000 0.822 123 K CB 1.179 33.691 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.925 120.976 119.950 0.169 0.000 2.715 124 F HA 0.541 5.068 4.527 0.000 0.000 0.318 124 F C -1.777 174.135 175.800 0.187 0.000 1.141 124 F CA -1.317 56.810 58.000 0.211 0.000 0.950 124 F CB 0.606 39.803 39.000 0.329 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.147 122.564 120.300 0.195 0.000 2.323 125 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 125 Y C -1.043 174.935 175.900 0.131 0.000 1.092 125 Y CA -1.359 56.793 58.100 0.087 0.000 1.150 125 Y CB 1.051 39.586 38.460 0.125 0.000 1.200 125 Y HN 0.611 nan 8.280 nan 0.000 0.472 126 I N 5.735 126.054 120.570 -0.418 0.000 2.433 126 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 126 I C -0.220 175.410 176.117 -0.811 0.000 1.001 126 I CA -0.708 60.364 61.300 -0.381 0.000 1.119 126 I CB 1.770 39.686 38.000 -0.141 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.835 124.891 120.400 -0.573 0.000 2.319 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.230 127 D C -0.072 176.189 176.300 -0.066 0.000 1.094 127 D CA 0.091 53.809 54.000 -0.469 0.000 0.856 127 D CB -0.079 40.703 40.800 -0.031 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.070 122.261 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.801 4.550 -0.000 0.000 0.344 128 Y C 1.022 176.887 175.900 -0.057 0.000 0.982 128 Y CA -1.117 56.941 58.100 -0.070 0.000 1.234 128 Y CB 0.972 39.406 38.460 -0.042 0.000 1.114 128 Y HN -0.217 nan 8.280 nan 0.000 0.515 129 Q N 3.055 122.807 119.800 -0.080 0.000 2.291 129 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 129 Q C 0.586 176.397 176.000 -0.315 0.000 0.976 129 Q CA 1.004 56.722 55.803 -0.143 0.000 0.875 129 Q CB 0.086 28.811 28.738 -0.022 0.000 0.927 129 Q HN 0.680 nan 8.270 nan 0.000 0.450 130 N N 0.549 118.849 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.718 4.740 -0.000 0.000 0.198 130 N C 1.402 176.462 175.510 -0.750 0.000 1.156 130 N CA -0.051 52.594 53.050 -0.676 0.000 0.839 130 N CB 0.069 38.203 38.487 -0.588 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.694 121.500 121.223 -0.696 0.000 1.997 131 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 131 L C 1.960 178.754 176.870 -0.126 0.000 1.074 131 L CA 1.774 56.431 54.840 -0.304 0.000 0.763 131 L CB -0.871 41.110 42.059 -0.129 0.000 0.890 131 L HN 0.046 nan 8.230 nan 0.000 0.434 132 S N -0.762 114.884 115.700 -0.091 0.000 2.382 132 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 132 S C 1.808 176.427 174.600 0.032 0.000 1.027 132 S CA 1.433 59.659 58.200 0.044 0.000 0.991 132 S CB -0.259 62.962 63.200 0.034 0.000 0.823 132 S HN 0.490 nan 8.310 nan 0.000 0.469 133 K N 0.541 120.899 120.400 -0.071 0.000 2.211 133 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 133 K C 1.716 178.304 176.600 -0.019 0.000 1.050 133 K CA 0.821 57.069 56.287 -0.065 0.000 0.945 133 K CB -0.094 32.354 32.500 -0.087 0.000 0.732 133 K HN 0.183 nan 8.250 nan 0.000 0.451 134 V N 0.963 120.869 119.914 -0.014 0.000 2.992 134 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 134 V C 0.784 176.903 176.094 0.041 0.000 1.090 134 V CA 0.511 62.832 62.300 0.036 0.000 1.101 134 V CB 0.603 32.491 31.823 0.107 0.000 0.743 134 V HN -0.055 nan 8.190 nan 0.000 0.468 135 V N 0.661 120.601 119.914 0.044 0.000 2.713 135 V HA 0.475 4.595 4.120 -0.000 0.000 0.307 135 V C 0.026 176.140 176.094 0.034 0.000 1.052 135 V CA -0.651 61.659 62.300 0.018 0.000 0.967 135 V CB 1.725 33.541 31.823 -0.012 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.634 123.122 120.500 -0.021 0.000 2.888 136 R HA 0.499 4.839 4.340 -0.000 0.000 0.266 136 R C -2.824 173.406 176.300 -0.117 0.000 1.020 136 R CA -2.123 53.964 56.100 -0.022 0.000 0.963 136 R CB 1.366 31.665 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.078 nan 4.420 nan 0.000 0.260 137 P C 0.537 177.744 177.300 -0.155 0.000 1.172 137 P CA 1.400 64.409 63.100 -0.152 0.000 0.760 137 P CB 0.444 32.083 31.700 -0.101 0.000 0.773 138 G N 2.569 111.238 108.800 -0.218 0.000 2.349 138 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 138 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 138 G C 0.472 175.088 174.900 -0.474 0.000 1.044 138 G CA -0.464 44.464 45.100 -0.286 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.506 139 N N 0.606 119.106 118.700 -0.333 0.000 2.374 139 N HA 0.387 5.127 4.740 -0.000 0.000 0.241 139 N C -0.459 174.802 175.510 -0.415 0.000 1.262 139 N CA 0.503 53.366 53.050 -0.312 0.000 0.880 139 N CB 0.050 38.446 38.487 -0.153 0.000 1.105 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 Y N 0.346 120.606 120.300 -0.065 0.000 2.420 140 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 140 Y C 0.378 176.224 175.900 -0.089 0.000 1.094 140 Y CA -0.540 57.537 58.100 -0.038 0.000 1.126 140 Y CB 1.170 39.629 38.460 -0.003 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.891 124.573 120.570 0.187 0.000 2.439 141 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 141 I C -1.333 174.970 176.117 0.309 0.000 1.023 141 I CA -0.858 60.525 61.300 0.138 0.000 1.100 141 I CB 0.748 38.812 38.000 0.106 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.670 127.036 120.300 0.110 0.000 2.313 142 Y HA 0.560 5.110 4.550 -0.000 0.000 0.332 142 Y C 0.256 176.214 175.900 0.097 0.000 1.071 142 Y CA -1.266 56.887 58.100 0.089 0.000 1.169 142 Y CB 1.022 39.516 38.460 0.057 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.553 123.275 120.570 0.254 0.000 2.582 143 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 143 I C -0.547 175.660 176.117 0.149 0.000 1.066 143 I CA -0.838 60.582 61.300 0.199 0.000 1.053 143 I CB 1.999 40.132 38.000 0.222 0.000 1.241 143 I HN 0.540 nan 8.210 nan 0.000 0.421 144 D N 4.787 125.266 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 144 D C -0.070 176.275 176.300 0.075 0.000 1.103 144 D CA 1.078 55.147 54.000 0.115 0.000 0.710 144 D CB -0.642 40.259 40.800 0.168 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.900 118.539 120.400 0.065 0.000 3.059 145 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 145 D C 1.107 177.409 176.300 0.003 0.000 1.079 145 D CA 1.846 55.868 54.000 0.037 0.000 0.986 145 D CB -1.480 39.331 40.800 0.018 0.000 1.090 145 D HN 1.234 nan 8.370 nan 0.000 0.428 146 G N 0.213 109.022 108.800 0.015 0.000 2.143 146 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.249 146 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.249 146 G C 1.149 175.854 174.900 -0.326 0.000 0.981 146 G CA 0.498 45.489 45.100 -0.182 0.000 0.665 146 G HN 0.512 nan 8.290 nan 0.000 0.528 147 I N -0.753 119.709 120.570 -0.181 0.000 2.286 147 I HA 0.087 4.257 4.170 -0.000 0.000 0.245 147 I C 1.381 177.359 176.117 -0.232 0.000 1.104 147 I CA 0.724 61.863 61.300 -0.268 0.000 1.397 147 I CB -0.014 37.764 38.000 -0.370 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.880 123.071 121.223 -0.054 0.000 2.264 148 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 148 L C -0.555 176.340 176.870 0.041 0.000 1.044 148 L CA 0.115 54.979 54.840 0.039 0.000 0.807 148 L CB 0.716 42.865 42.059 0.151 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.752 127.339 120.570 0.029 0.000 2.359 149 I HA 0.302 4.471 4.170 -0.000 0.000 0.284 149 I C -0.606 175.625 176.117 0.189 0.000 1.018 149 I CA -0.424 60.951 61.300 0.125 0.000 1.173 149 I CB 1.026 39.032 38.000 0.010 0.000 1.326 149 I HN 0.491 nan 8.210 nan 0.000 0.462 150 L N 6.040 127.407 121.223 0.239 0.000 2.357 150 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 150 L C -0.063 176.936 176.870 0.215 0.000 1.080 150 L CA -0.520 54.429 54.840 0.182 0.000 0.803 150 L CB 1.272 43.422 42.059 0.152 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.452 121.326 119.800 0.123 0.000 2.316 151 Q HA 0.406 4.746 4.340 -0.000 0.000 0.264 151 Q C -1.249 174.689 176.000 -0.103 0.000 0.987 151 Q CA -0.754 55.046 55.803 -0.006 0.000 0.852 151 Q CB 2.309 31.020 28.738 -0.046 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.010 124.822 119.914 -0.170 0.000 2.479 152 V HA -0.026 4.094 4.120 -0.000 0.000 0.281 152 V C 0.655 176.633 176.094 -0.194 0.000 1.031 152 V CA 0.180 62.368 62.300 -0.186 0.000 1.038 152 V CB 1.127 32.829 31.823 -0.202 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 2.999 122.693 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.552 4.340 -0.000 0.000 0.208 153 Q C 0.676 176.587 176.000 -0.149 0.000 0.935 153 Q CA 0.818 56.534 55.803 -0.145 0.000 0.891 153 Q CB 0.686 29.354 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.955 114.636 115.700 -0.182 0.000 2.611 154 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 154 S C -1.287 173.168 174.600 -0.243 0.000 1.156 154 S CA -0.937 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.700 63.869 63.200 -0.050 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.058 120.119 119.070 -0.016 0.000 2.911 155 H HA 0.373 4.929 4.556 -0.000 0.000 0.273 155 H C 1.108 176.443 175.328 0.011 0.000 1.157 155 H CA -0.167 55.874 56.048 -0.011 0.000 1.402 155 H CB 1.145 30.893 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.671 122.940 120.200 0.115 0.000 2.070 156 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 156 E C 0.174 176.810 176.600 0.060 0.000 1.004 156 E CA 2.112 58.573 56.400 0.101 0.000 0.805 156 E CB 0.315 30.094 29.700 0.132 0.000 0.744 156 E HN 0.877 nan 8.360 nan 0.000 0.451 157 D N -2.908 117.529 120.400 0.062 0.000 2.921 157 D HA 0.135 4.775 4.640 -0.000 0.000 0.329 157 D C 0.244 176.561 176.300 0.029 0.000 1.293 157 D CA -0.566 53.452 54.000 0.031 0.000 0.964 157 D CB -0.302 40.498 40.800 -0.002 0.000 1.435 157 D HN -0.048 nan 8.370 nan 0.000 0.548 158 E N -1.115 119.081 120.200 -0.007 0.000 2.409 158 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 158 E C 0.673 177.261 176.600 -0.020 0.000 1.024 158 E CA 0.854 57.233 56.400 -0.034 0.000 0.861 158 E CB 0.112 29.785 29.700 -0.045 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.882 118.918 119.800 -0.001 0.000 2.140 159 Q HA 0.127 4.467 4.340 -0.000 0.000 0.227 159 Q C -0.546 175.449 176.000 -0.008 0.000 0.798 159 Q CA 0.131 55.932 55.803 -0.003 0.000 0.987 159 Q CB 1.860 30.604 28.738 0.009 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.833 115.393 114.554 0.010 0.000 2.916 160 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 160 T C -0.943 173.779 174.700 0.037 0.000 1.031 160 T CA -0.504 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.506 70.356 68.868 -0.030 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.338 123.553 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 161 L C 0.481 177.303 176.870 -0.079 0.000 1.014 161 L CA -0.879 53.919 54.840 -0.070 0.000 0.815 161 L CB 1.686 43.661 42.059 -0.140 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.606 122.748 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 162 E C -1.381 175.039 176.600 -0.299 0.000 1.037 162 E CA -0.456 55.757 56.400 -0.312 0.000 0.854 162 E CB 1.054 30.665 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.283 122.369 119.300 -0.356 0.000 2.614 163 C HA 0.451 4.911 4.460 -0.000 0.000 0.320 163 C C -0.006 174.883 174.990 -0.169 0.000 1.200 163 C CA -0.651 58.245 59.018 -0.204 0.000 1.700 163 C CB 1.695 29.355 27.740 -0.133 0.000 2.275 163 C HN 0.723 nan 8.230 nan 0.000 0.492 164 T N 1.809 116.308 114.554 -0.093 0.000 2.845 164 T HA 0.358 4.708 4.350 -0.000 0.000 0.288 164 T C -0.097 174.607 174.700 0.006 0.000 0.980 164 T CA -0.205 61.868 62.100 -0.044 0.000 1.071 164 T CB 0.864 69.719 68.868 -0.022 0.000 0.941 164 T HN 0.447 nan 8.240 nan 0.000 0.487 165 V N 4.348 124.272 119.914 0.015 0.000 2.389 165 V HA 0.146 4.266 4.120 -0.000 0.000 0.264 165 V C 1.784 177.905 176.094 0.046 0.000 1.049 165 V CA -0.034 62.292 62.300 0.043 0.000 0.932 165 V CB 0.568 32.413 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.933 115.528 114.554 0.068 0.000 3.067 166 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 166 T C 0.605 175.321 174.700 0.027 0.000 1.105 166 T CA 0.360 62.496 62.100 0.060 0.000 1.104 166 T CB -0.081 68.847 68.868 0.100 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.102 118.610 118.700 0.020 0.000 2.484 167 N HA 0.239 4.979 4.740 -0.000 0.000 0.269 167 N C -1.784 173.736 175.510 0.017 0.000 1.237 167 N CA -0.615 52.435 53.050 0.000 0.000 0.838 167 N CB 1.619 40.085 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.282 115.992 115.700 0.017 0.000 2.565 168 S HA 0.363 4.833 4.470 -0.000 0.000 0.276 168 S C -0.879 173.785 174.600 0.106 0.000 1.326 168 S CA 0.145 58.368 58.200 0.037 0.000 1.045 168 S CB -0.286 62.926 63.200 0.019 0.000 0.918 168 S HN 0.729 nan 8.310 nan 0.000 0.505 169 H N 0.266 119.302 119.070 -0.057 0.000 3.136 169 H HA 0.219 4.775 4.556 -0.000 0.000 0.313 169 H C -1.099 174.171 175.328 -0.098 0.000 1.103 169 H CA -0.367 55.639 56.048 -0.069 0.000 1.437 169 H CB 0.403 30.126 29.762 -0.065 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.981 120.258 114.554 -0.460 0.000 2.832 170 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 170 T C 0.388 174.698 174.700 -0.651 0.000 0.968 170 T CA -0.349 61.485 62.100 -0.445 0.000 1.107 170 T CB -0.224 68.466 68.868 -0.297 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.514 120.784 120.570 -0.500 0.000 2.465 171 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 171 I C 0.318 176.231 176.117 -0.341 0.000 1.014 171 I CA -0.902 60.153 61.300 -0.408 0.000 1.093 171 I CB 2.037 39.839 38.000 -0.331 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.683 118.307 115.700 -0.126 0.000 2.666 172 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 172 S C -0.283 174.460 174.600 0.239 0.000 1.149 172 S CA -0.784 57.429 58.200 0.021 0.000 1.020 172 S CB 0.579 63.784 63.200 0.009 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.056 121.599 120.400 0.239 0.000 2.488 173 D HA 0.163 4.803 4.640 -0.000 0.000 0.238 173 D C 0.206 176.580 176.300 0.123 0.000 1.138 173 D CA 0.797 54.907 54.000 0.184 0.000 0.873 173 D CB -0.144 40.707 40.800 0.085 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.249 120.797 120.500 0.079 0.000 3.332 174 R HA -0.235 4.105 4.340 -0.000 0.000 0.263 174 R C -0.210 176.145 176.300 0.092 0.000 1.053 174 R CA 0.275 56.417 56.100 0.070 0.000 0.705 174 R CB -1.244 29.085 30.300 0.048 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.242 120.820 120.500 0.129 0.000 2.615 175 R HA 0.317 4.657 4.340 -0.000 0.000 0.270 175 R C 1.016 177.377 176.300 0.101 0.000 1.081 175 R CA 0.849 57.017 56.100 0.113 0.000 1.154 175 R CB 0.631 31.006 30.300 0.125 0.000 1.063 175 R HN 0.320 nan 8.270 nan 0.000 0.519 176 G N 0.426 109.272 108.800 0.077 0.000 2.467 176 G HA2 0.406 4.366 3.960 -0.000 0.000 0.257 176 G HA3 0.406 4.366 3.960 -0.000 0.000 0.257 176 G C -0.858 174.090 174.900 0.081 0.000 1.227 176 G CA -0.324 44.807 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.322 120.274 119.914 0.063 0.000 2.864 177 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 177 V C -0.483 175.646 176.094 0.059 0.000 1.073 177 V CA -1.304 61.056 62.300 0.099 0.000 0.956 177 V CB 2.018 33.916 31.823 0.124 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.721 121.479 118.700 0.096 0.000 2.469 178 N HA 0.665 5.405 4.740 -0.000 0.000 0.286 178 N C -1.877 173.620 175.510 -0.022 0.000 1.275 178 N CA -0.566 52.507 53.050 0.039 0.000 0.790 178 N CB 2.114 40.645 38.487 0.074 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.081 123.274 121.223 -0.050 0.000 2.480 179 L HA 0.329 4.669 4.340 -0.000 0.000 0.253 179 L C -1.826 174.979 176.870 -0.108 0.000 1.324 179 L CA -1.532 53.265 54.840 -0.072 0.000 0.916 179 L CB 1.011 43.084 42.059 0.023 0.000 1.160 179 L HN 0.377 nan 8.230 nan 0.000 0.503 180 P HA -0.016 nan 4.420 nan 0.000 0.223 180 P C 1.090 178.311 177.300 -0.132 0.000 1.151 180 P CA 0.789 63.791 63.100 -0.164 0.000 0.787 180 P CB 0.509 32.056 31.700 -0.254 0.000 0.788 181 G N -1.584 107.142 108.800 -0.124 0.000 3.707 181 G HA2 0.255 4.215 3.960 -0.000 0.000 0.286 181 G HA3 0.255 4.215 3.960 -0.000 0.000 0.286 181 G C -0.452 174.369 174.900 -0.133 0.000 1.112 181 G CA -0.015 44.996 45.100 -0.148 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.634 119.874 119.300 -0.099 0.000 2.547 182 C HA 0.410 4.870 4.460 -0.000 0.000 0.313 182 C C -0.939 174.045 174.990 -0.010 0.000 1.191 182 C CA -1.257 57.740 59.018 -0.034 0.000 1.474 182 C CB 1.880 29.628 27.740 0.014 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.755 123.161 120.400 0.008 0.000 2.422 183 D HA 0.205 4.845 4.640 -0.000 0.000 0.227 183 D C 0.025 176.363 176.300 0.063 0.000 1.190 183 D CA 0.245 54.258 54.000 0.022 0.000 0.905 183 D CB 1.014 41.825 40.800 0.017 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.972 122.915 119.914 0.049 0.000 2.555 184 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 184 V C 0.851 176.974 176.094 0.048 0.000 1.044 184 V CA -0.137 62.204 62.300 0.068 0.000 1.026 184 V CB 1.280 33.130 31.823 0.046 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.445 123.942 120.400 0.161 0.000 2.696 185 D HA 0.174 4.814 4.640 -0.000 0.000 0.269 185 D C 0.156 176.544 176.300 0.148 0.000 1.319 185 D CA -0.425 53.654 54.000 0.131 0.000 0.826 185 D CB -0.199 40.685 40.800 0.140 0.000 1.086 185 D HN 0.362 nan 8.370 nan 0.000 0.481 186 L N 0.472 121.748 121.223 0.089 0.000 2.529 186 L HA 0.165 4.505 4.340 -0.000 0.000 0.287 186 L C -1.604 175.314 176.870 0.080 0.000 1.241 186 L CA -1.221 53.672 54.840 0.089 0.000 0.857 186 L CB -0.260 41.821 42.059 0.038 0.000 1.113 186 L HN -0.021 nan 8.230 nan 0.000 0.504 187 P HA 0.006 nan 4.420 nan 0.000 0.269 187 P C 0.026 177.362 177.300 0.061 0.000 1.217 187 P CA -0.176 62.961 63.100 0.061 0.000 0.783 187 P CB 0.612 32.349 31.700 0.062 0.000 0.898 188 A N 1.393 124.239 122.820 0.044 0.000 1.930 188 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 188 A C 0.809 178.430 177.584 0.061 0.000 1.175 188 A CA 1.429 53.492 52.037 0.043 0.000 0.627 188 A CB -0.494 18.520 19.000 0.024 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.112 121.057 119.914 0.053 0.000 2.483 189 V HA 0.372 4.492 4.120 -0.000 0.000 0.297 189 V C 0.389 176.514 176.094 0.053 0.000 1.027 189 V CA -0.305 62.025 62.300 0.051 0.000 0.855 189 V CB 1.455 33.301 31.823 0.039 0.000 0.995 189 V HN 0.570 nan 8.190 nan 0.000 0.424 190 S N 4.634 120.367 115.700 0.056 0.000 2.617 190 S HA 0.477 4.947 4.470 -0.000 0.000 0.259 190 S C 1.481 176.112 174.600 0.051 0.000 1.301 190 S CA 0.248 58.480 58.200 0.053 0.000 0.984 190 S CB 1.404 64.633 63.200 0.049 0.000 0.954 190 S HN 1.073 nan 8.310 nan 0.000 0.572 191 A N 0.834 123.683 122.820 0.049 0.000 1.930 191 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.053 0.000 1.175 191 A CA 1.614 53.679 52.037 0.047 0.000 0.627 191 A CB -0.900 18.125 19.000 0.041 0.000 0.815 191 A HN 0.917 nan 8.150 nan 0.000 0.443 192 K N -0.389 120.043 120.400 0.054 0.000 2.057 192 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 192 K C 1.242 177.905 176.600 0.105 0.000 1.049 192 K CA 1.667 57.995 56.287 0.069 0.000 0.931 192 K CB -0.260 32.276 32.500 0.060 0.000 0.714 192 K HN 0.355 nan 8.250 nan 0.000 0.440 193 D N 0.535 120.985 120.400 0.083 0.000 2.123 193 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 193 D C 2.021 178.358 176.300 0.062 0.000 0.992 193 D CA 1.073 55.113 54.000 0.067 0.000 0.833 193 D CB -0.136 40.693 40.800 0.047 0.000 0.954 193 D HN 0.209 nan 8.370 nan 0.000 0.455 194 R N 0.158 120.695 120.500 0.063 0.000 2.091 194 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 194 R C 2.194 178.546 176.300 0.088 0.000 1.136 194 R CA 0.765 56.901 56.100 0.060 0.000 0.959 194 R CB -0.151 30.181 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.788 120.775 119.914 0.121 0.000 2.871 195 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 195 V C 1.188 177.447 176.094 0.276 0.000 1.082 195 V CA 1.538 63.952 62.300 0.190 0.000 1.105 195 V CB -0.231 31.690 31.823 0.163 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.100 120.620 120.400 0.201 0.000 2.137 196 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 196 D C 2.145 178.422 176.300 -0.039 0.000 0.970 196 D CA 0.951 55.024 54.000 0.122 0.000 0.837 196 D CB -0.099 40.735 40.800 0.057 0.000 0.981 196 D HN 0.301 nan 8.370 nan 0.000 0.475 197 L N 0.396 121.607 121.223 -0.019 0.000 2.046 197 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 197 L C 2.455 179.321 176.870 -0.008 0.000 1.077 197 L CA 0.939 55.754 54.840 -0.042 0.000 0.747 197 L CB -0.266 41.780 42.059 -0.022 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.036 119.865 119.800 0.048 0.000 2.084 198 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 198 Q C 2.005 178.041 176.000 0.060 0.000 0.978 198 Q CA 1.823 57.660 55.803 0.056 0.000 0.844 198 Q CB -0.462 28.328 28.738 0.087 0.000 0.898 198 Q HN 0.447 nan 8.270 nan 0.000 0.426 199 F N -0.369 119.543 119.950 -0.064 0.000 2.134 199 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 199 F C 1.823 177.543 175.800 -0.134 0.000 1.097 199 F CA 1.864 59.793 58.000 -0.118 0.000 1.264 199 F CB -0.592 38.207 39.000 -0.336 0.000 1.001 199 F HN 0.160 nan 8.300 nan 0.000 0.479 200 G N -0.015 108.739 108.800 -0.077 0.000 2.418 200 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 200 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 200 G C 1.700 176.489 174.900 -0.185 0.000 1.158 200 G CA 1.159 46.155 45.100 -0.173 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.704 120.539 119.914 -0.131 0.000 2.343 201 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 201 V C 2.650 178.663 176.094 -0.134 0.000 1.051 201 V CA 2.246 64.481 62.300 -0.107 0.000 1.036 201 V CB -0.568 31.217 31.823 -0.064 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.270 119.829 120.200 -0.168 0.000 2.077 202 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 202 E C 2.040 178.495 176.600 -0.241 0.000 0.989 202 E CA 1.063 57.354 56.400 -0.182 0.000 0.800 202 E CB -0.086 29.504 29.700 -0.183 0.000 0.746 202 E HN 0.489 nan 8.360 nan 0.000 0.452 203 Q N -0.652 118.923 119.800 -0.375 0.000 2.320 203 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 203 Q C 0.599 176.473 176.000 -0.209 0.000 0.910 203 Q CA 0.577 56.177 55.803 -0.338 0.000 0.946 203 Q CB 0.870 29.294 28.738 -0.524 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.459 110.155 108.800 -0.174 0.000 2.295 204 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 204 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 204 G C 0.385 175.219 174.900 -0.111 0.000 1.055 204 G CA 0.399 45.426 45.100 -0.122 0.000 0.922 204 G HN 0.375 nan 8.290 nan 0.000 0.503 205 V N -2.701 117.138 119.914 -0.125 0.000 2.843 205 V HA 0.334 4.454 4.120 -0.000 0.000 0.305 205 V C 1.350 177.386 176.094 -0.096 0.000 1.065 205 V CA 0.536 62.769 62.300 -0.111 0.000 1.116 205 V CB 1.012 32.757 31.823 -0.130 0.000 0.968 205 V HN 0.245 nan 8.190 nan 0.000 0.487 206 D N 3.550 123.896 120.400 -0.089 0.000 2.117 206 D HA 0.014 4.654 4.640 -0.000 0.000 0.198 206 D C 0.798 177.056 176.300 -0.070 0.000 0.982 206 D CA 2.122 56.081 54.000 -0.070 0.000 0.828 206 D CB 0.114 40.882 40.800 -0.054 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.808 118.724 119.600 -0.114 0.000 2.622 207 M HA 0.460 4.940 4.480 -0.000 0.000 0.276 207 M C -1.668 174.520 176.300 -0.188 0.000 1.265 207 M CA -0.914 54.322 55.300 -0.106 0.000 0.850 207 M CB 2.998 35.569 32.600 -0.048 0.000 1.720 207 M HN -0.375 nan 8.290 nan 0.000 0.465 208 I N 2.417 122.928 120.570 -0.097 0.000 2.378 208 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 208 I C -1.325 174.856 176.117 0.108 0.000 0.992 208 I CA -0.374 60.872 61.300 -0.091 0.000 1.154 208 I CB 1.452 39.426 38.000 -0.043 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.562 124.502 119.950 -0.017 0.000 2.368 209 F HA 0.427 4.954 4.527 -0.000 0.000 0.362 209 F C 0.870 176.673 175.800 0.005 0.000 1.137 209 F CA -1.445 56.558 58.000 0.004 0.000 1.161 209 F CB 0.720 39.731 39.000 0.019 0.000 1.265 209 F HN 0.456 nan 8.300 nan 0.000 0.530 210 A N 3.151 126.084 122.820 0.189 0.000 2.310 210 A HA 0.499 4.819 4.320 -0.000 0.000 0.300 210 A C 0.510 178.163 177.584 0.115 0.000 1.269 210 A CA -0.352 51.753 52.037 0.113 0.000 0.909 210 A CB -0.104 18.943 19.000 0.077 0.000 1.144 210 A HN 0.598 nan 8.150 nan 0.000 0.540 211 S N 1.461 117.238 115.700 0.127 0.000 2.579 211 S HA 0.320 4.790 4.470 -0.000 0.000 0.275 211 S C 0.248 174.985 174.600 0.228 0.000 1.345 211 S CA 0.032 58.325 58.200 0.155 0.000 1.031 211 S CB -0.152 63.128 63.200 0.133 0.000 0.892 211 S HN 1.203 nan 8.310 nan 0.000 0.529 212 F N 0.942 120.901 119.950 0.015 0.000 2.943 212 F HA -0.165 4.362 4.527 -0.000 0.000 0.258 212 F C -0.410 175.393 175.800 0.005 0.000 0.995 212 F CA -0.285 57.719 58.000 0.006 0.000 0.896 212 F CB -1.160 37.838 39.000 -0.003 0.000 0.821 212 F HN 0.425 nan 8.300 nan 0.000 0.828 213 I N 4.001 124.558 120.570 -0.021 0.000 2.347 213 I HA 0.041 4.211 4.170 -0.000 0.000 0.294 213 I C 1.552 177.578 176.117 -0.152 0.000 1.090 213 I CA -0.095 61.163 61.300 -0.070 0.000 1.314 213 I CB 0.774 38.762 38.000 -0.020 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.258 124.624 120.500 -0.223 0.000 2.115 214 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 214 R C 0.688 176.925 176.300 -0.106 0.000 1.100 214 R CA 0.467 56.448 56.100 -0.199 0.000 0.980 214 R CB -0.477 29.680 30.300 -0.237 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.237 113.417 115.700 -0.076 0.000 2.596 215 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 215 S C 0.427 175.008 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.826 58.200 -0.047 0.000 0.827 215 S CB 1.762 64.938 63.200 -0.039 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.803 123.609 122.820 -0.024 0.000 1.933 216 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 216 A C 1.949 179.526 177.584 -0.012 0.000 1.175 216 A CA 1.838 53.865 52.037 -0.017 0.000 0.628 216 A CB -1.140 17.851 19.000 -0.015 0.000 0.814 216 A HN 1.007 nan 8.150 nan 0.000 0.444 217 E N -0.423 119.769 120.200 -0.012 0.000 2.110 217 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 217 E C 2.134 178.730 176.600 -0.005 0.000 0.988 217 E CA 1.354 57.749 56.400 -0.007 0.000 0.804 217 E CB -0.224 29.472 29.700 -0.007 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.171 119.965 119.800 -0.010 0.000 2.124 218 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 218 Q C 2.229 178.229 176.000 0.000 0.000 0.977 218 Q CA 1.732 57.532 55.803 -0.006 0.000 0.850 218 Q CB 0.172 28.899 28.738 -0.018 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.147 120.060 119.914 -0.002 0.000 2.343 219 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 219 V C 2.316 178.412 176.094 0.005 0.000 1.051 219 V CA 1.860 64.162 62.300 0.003 0.000 1.036 219 V CB -1.284 30.540 31.823 0.002 0.000 0.654 219 V HN 0.575 nan 8.190 nan 0.000 0.451 220 G N -0.193 108.608 108.800 0.002 0.000 2.422 220 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 220 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 220 G C 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.006 46.107 45.100 0.003 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.258 120.662 120.400 0.007 0.000 2.144 221 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 221 D C 2.754 179.061 176.300 0.011 0.000 0.984 221 D CA 0.642 54.648 54.000 0.010 0.000 0.834 221 D CB -0.332 40.476 40.800 0.012 0.000 0.955 221 D HN 0.223 nan 8.370 nan 0.000 0.465 222 V N 0.905 120.825 119.914 0.011 0.000 2.343 222 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 222 V C 2.479 178.576 176.094 0.005 0.000 1.051 222 V CA 1.360 63.666 62.300 0.009 0.000 1.036 222 V CB -0.388 31.443 31.823 0.012 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.997 121.500 120.500 0.005 0.000 2.096 223 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 223 R C 2.232 178.534 176.300 0.003 0.000 1.127 223 R CA 1.930 58.032 56.100 0.003 0.000 0.968 223 R CB -0.503 29.799 30.300 0.004 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.801 119.602 120.400 0.005 0.000 2.103 224 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 224 K C 1.813 178.417 176.600 0.007 0.000 1.052 224 K CA 1.116 57.407 56.287 0.006 0.000 0.945 224 K CB -0.156 32.348 32.500 0.008 0.000 0.722 224 K HN 0.212 nan 8.250 nan 0.000 0.443 225 A N 1.256 124.081 122.820 0.008 0.000 1.972 225 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 225 A C 2.038 179.625 177.584 0.005 0.000 1.169 225 A CA 1.095 53.138 52.037 0.010 0.000 0.635 225 A CB -0.532 18.475 19.000 0.013 0.000 0.810 225 A HN 0.314 nan 8.150 nan 0.000 0.446 226 L N -1.333 119.889 121.223 -0.002 0.000 2.093 226 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 226 L C 1.653 178.519 176.870 -0.007 0.000 1.085 226 L CA 0.693 55.527 54.840 -0.010 0.000 0.755 226 L CB -1.015 41.034 42.059 -0.015 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.824 107.974 108.800 -0.002 0.000 2.681 227 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 227 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 227 G C -2.135 172.764 174.900 -0.002 0.000 1.353 227 G CA -0.245 44.855 45.100 -0.000 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.024 nan 4.420 nan 0.000 0.216 228 P C 1.842 179.139 177.300 -0.005 0.000 1.153 228 P CA 1.665 64.764 63.100 -0.001 0.000 0.848 228 P CB 0.026 31.727 31.700 0.001 0.000 0.787 229 K N -0.770 119.626 120.400 -0.007 0.000 2.209 229 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 229 K C 1.894 178.482 176.600 -0.019 0.000 1.048 229 K CA 1.492 57.772 56.287 -0.013 0.000 0.940 229 K CB -0.816 31.674 32.500 -0.016 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.579 110.368 108.800 -0.018 0.000 3.337 230 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.246 230 G C 1.281 176.171 174.900 -0.016 0.000 1.131 230 G CA -0.376 44.710 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.015 120.509 120.500 -0.010 0.000 2.152 231 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 231 R C 0.485 176.783 176.300 -0.003 0.000 1.117 231 R CA 1.377 57.474 56.100 -0.004 0.000 0.981 231 R CB -0.128 30.172 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.879 121.276 120.400 -0.006 0.000 2.340 232 D HA 0.204 4.844 4.640 -0.000 0.000 0.217 232 D C 0.226 176.521 176.300 -0.008 0.000 1.081 232 D CA 0.106 54.104 54.000 -0.003 0.000 0.842 232 D CB 0.226 41.026 40.800 -0.001 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.119 121.680 120.570 -0.015 0.000 2.441 233 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 233 I C 0.751 176.864 176.117 -0.008 0.000 1.049 233 I CA -0.337 60.950 61.300 -0.022 0.000 1.381 233 I CB 0.944 38.921 38.000 -0.039 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.659 126.260 119.600 0.000 0.000 2.200 234 M HA 0.325 4.805 4.480 -0.000 0.000 0.355 234 M C -0.469 175.851 176.300 0.032 0.000 1.283 234 M CA 0.203 55.516 55.300 0.022 0.000 1.124 234 M CB 0.588 33.211 32.600 0.038 0.000 1.625 234 M HN 0.392 nan 8.290 nan 0.000 0.463 235 I N 4.890 125.484 120.570 0.039 0.000 2.306 235 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 235 I C -0.500 175.664 176.117 0.077 0.000 1.036 235 I CA -0.595 60.737 61.300 0.053 0.000 1.221 235 I CB 0.618 38.638 38.000 0.033 0.000 1.385 235 I HN 0.464 nan 8.210 nan 0.000 0.472 236 I N 5.766 126.418 120.570 0.137 0.000 2.315 236 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 236 I C 0.022 176.191 176.117 0.087 0.000 1.006 236 I CA -0.444 60.932 61.300 0.128 0.000 1.265 236 I CB 1.041 39.175 38.000 0.223 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.696 126.015 119.300 0.033 0.000 2.265 237 C HA 0.305 4.765 4.460 -0.000 0.000 0.332 237 C C 0.802 175.790 174.990 -0.005 0.000 1.248 237 C CA -1.060 57.971 59.018 0.022 0.000 1.727 237 C CB -0.472 27.274 27.740 0.011 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.543 123.949 120.400 0.009 0.000 2.339 238 K HA 0.391 4.711 4.320 -0.000 0.000 0.286 238 K C -0.295 176.316 176.600 0.019 0.000 1.050 238 K CA 0.005 56.292 56.287 0.000 0.000 0.956 238 K CB 0.504 33.022 32.500 0.030 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.038 124.611 120.570 0.005 0.000 2.306 239 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 239 I C 0.679 176.818 176.117 0.037 0.000 1.036 239 I CA 0.128 61.432 61.300 0.008 0.000 1.221 239 I CB 0.753 38.746 38.000 -0.013 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.020 124.269 120.200 0.081 0.000 2.606 240 E HA 0.073 4.423 4.350 -0.000 0.000 0.224 240 E C -0.145 176.552 176.600 0.161 0.000 0.930 240 E CA -0.118 56.363 56.400 0.134 0.000 1.125 240 E CB 0.678 30.501 29.700 0.205 0.000 1.123 240 E HN 0.719 nan 8.360 nan 0.000 0.522 241 N N -0.806 117.963 118.700 0.115 0.000 3.038 241 N HA 0.073 4.813 4.740 -0.000 0.000 0.307 241 N C 0.450 176.000 175.510 0.068 0.000 1.441 241 N CA -0.644 52.476 53.050 0.117 0.000 0.772 241 N CB 0.431 38.999 38.487 0.136 0.000 1.651 241 N HN -0.178 nan 8.380 nan 0.000 0.593 242 H N -0.806 118.263 119.070 -0.002 0.000 2.321 242 H HA 0.024 4.580 4.556 -0.000 0.000 0.300 242 H C 1.487 176.793 175.328 -0.035 0.000 1.087 242 H CA 2.141 58.181 56.048 -0.012 0.000 1.319 242 H CB 0.272 30.030 29.762 -0.006 0.000 1.379 242 H HN 0.609 nan 8.280 nan 0.000 0.501 243 Q N -0.836 119.010 119.800 0.076 0.000 2.084 243 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 243 Q C 2.512 178.472 176.000 -0.068 0.000 0.978 243 Q CA 1.100 56.901 55.803 -0.003 0.000 0.844 243 Q CB -0.189 28.520 28.738 -0.048 0.000 0.898 243 Q HN 0.654 nan 8.270 nan 0.000 0.426 244 G N -0.115 108.631 108.800 -0.090 0.000 2.418 244 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 244 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 244 G C 1.456 176.310 174.900 -0.075 0.000 1.158 244 G CA 0.900 45.950 45.100 -0.084 0.000 0.771 244 G HN 0.228 nan 8.290 nan 0.000 0.545 245 V N 0.724 120.582 119.914 -0.093 0.000 2.343 245 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 245 V C 2.769 178.793 176.094 -0.117 0.000 1.051 245 V CA 2.242 64.478 62.300 -0.108 0.000 1.036 245 V CB -0.476 31.259 31.823 -0.146 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.307 120.019 119.800 -0.146 0.000 2.124 246 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 246 Q C 1.256 177.217 176.000 -0.065 0.000 0.977 246 Q CA 1.573 57.309 55.803 -0.112 0.000 0.850 246 Q CB -0.067 28.614 28.738 -0.095 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.766 119.431 118.700 -0.058 0.000 2.295 247 N HA 0.019 4.759 4.740 -0.000 0.000 0.221 247 N C 1.033 176.519 175.510 -0.040 0.000 1.129 247 N CA 0.008 53.032 53.050 -0.043 0.000 0.836 247 N CB 0.346 38.809 38.487 -0.041 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.259 121.803 120.570 -0.043 0.000 2.226 248 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 248 I C 1.401 177.501 176.117 -0.028 0.000 1.100 248 I CA 1.611 62.889 61.300 -0.037 0.000 1.374 248 I CB 0.049 38.026 38.000 -0.038 0.000 1.057 248 I HN 0.011 nan 8.210 nan 0.000 0.413 249 D N -0.084 120.300 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 249 D C 2.450 178.738 176.300 -0.021 0.000 0.989 249 D CA 1.840 55.827 54.000 -0.023 0.000 0.827 249 D CB -0.441 40.346 40.800 -0.022 0.000 0.966 249 D HN 0.514 nan 8.370 nan 0.000 0.456 250 S N 0.572 116.258 115.700 -0.022 0.000 2.382 250 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 250 S C 2.296 176.885 174.600 -0.019 0.000 1.027 250 S CA 0.532 58.720 58.200 -0.020 0.000 0.991 250 S CB -0.664 62.524 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.322 121.879 120.570 -0.021 0.000 2.226 251 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 251 I C 2.456 178.565 176.117 -0.014 0.000 1.100 251 I CA 1.266 62.555 61.300 -0.019 0.000 1.374 251 I CB -0.369 37.616 38.000 -0.025 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.236 120.797 120.570 -0.015 0.000 2.226 252 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 252 I C 2.640 178.752 176.117 -0.008 0.000 1.100 252 I CA 1.114 62.407 61.300 -0.011 0.000 1.374 252 I CB -0.317 37.675 38.000 -0.013 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.745 120.939 120.200 -0.011 0.000 2.038 253 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 253 E C 2.081 178.678 176.600 -0.006 0.000 1.000 253 E CA 1.379 57.773 56.400 -0.010 0.000 0.803 253 E CB -0.141 29.551 29.700 -0.014 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.851 121.048 120.200 -0.006 0.000 2.106 254 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 254 E C 1.334 177.935 176.600 0.002 0.000 0.984 254 E CA 0.428 56.826 56.400 -0.003 0.000 0.806 254 E CB -0.448 29.250 29.700 -0.004 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.479 116.181 115.700 0.003 0.000 2.634 255 S HA 0.097 4.567 4.470 -0.000 0.000 0.261 255 S C 0.612 175.219 174.600 0.013 0.000 1.271 255 S CA -0.474 57.732 58.200 0.010 0.000 0.985 255 S CB 1.071 64.276 63.200 0.009 0.000 0.968 255 S HN -0.089 nan 8.310 nan 0.000 0.568 256 D N 0.223 120.637 120.400 0.022 0.000 2.369 256 D HA 0.329 4.969 4.640 -0.000 0.000 0.211 256 D C 0.759 177.075 176.300 0.027 0.000 1.077 256 D CA 0.679 54.694 54.000 0.025 0.000 0.842 256 D CB 0.591 41.410 40.800 0.032 0.000 0.947 256 D HN 0.784 nan 8.370 nan 0.000 0.509 257 G N 0.261 109.075 108.800 0.023 0.000 2.316 257 G HA2 0.346 4.306 3.960 -0.000 0.000 0.296 257 G HA3 0.346 4.306 3.960 -0.000 0.000 0.296 257 G C -1.948 172.953 174.900 0.002 0.000 1.399 257 G CA -0.686 44.423 45.100 0.015 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.558 121.117 120.570 -0.018 0.000 2.730 258 I HA 0.559 4.729 4.170 -0.000 0.000 0.298 258 I C -0.265 175.806 176.117 -0.077 0.000 1.089 258 I CA -0.753 60.526 61.300 -0.036 0.000 1.041 258 I CB 2.005 39.990 38.000 -0.026 0.000 1.235 258 I HN 0.604 nan 8.210 nan 0.000 0.423 259 M N 5.209 124.748 119.600 -0.101 0.000 2.294 259 M HA 0.421 4.901 4.480 -0.000 0.000 0.335 259 M C -1.188 175.068 176.300 -0.074 0.000 1.079 259 M CA -0.789 54.429 55.300 -0.136 0.000 0.982 259 M CB 1.763 34.218 32.600 -0.242 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.893 124.772 119.914 -0.059 0.000 2.313 260 V HA 0.252 4.372 4.120 -0.000 0.000 0.252 260 V C 0.528 176.608 176.094 -0.023 0.000 1.112 260 V CA -0.464 61.818 62.300 -0.030 0.000 0.984 260 V CB 0.010 31.822 31.823 -0.019 0.000 1.157 260 V HN 0.871 nan 8.190 nan 0.000 0.493 261 A N 5.441 128.254 122.820 -0.011 0.000 2.922 261 A HA 0.332 4.652 4.320 -0.000 0.000 0.298 261 A C 1.474 179.072 177.584 0.023 0.000 1.588 261 A CA -0.329 51.710 52.037 0.004 0.000 1.288 261 A CB -0.305 18.709 19.000 0.023 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.558 122.068 120.500 0.017 0.000 2.092 262 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 262 R C 2.299 178.619 176.300 0.034 0.000 1.119 262 R CA 1.438 57.552 56.100 0.024 0.000 0.970 262 R CB -0.095 30.215 30.300 0.017 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.353 110.175 108.800 0.036 0.000 2.433 263 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 263 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 263 G C 0.974 175.905 174.900 0.051 0.000 1.186 263 G CA 0.955 46.080 45.100 0.042 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.238 120.672 120.400 0.056 0.000 2.117 264 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 264 D C 2.478 178.830 176.300 0.087 0.000 0.987 264 D CA 0.350 54.391 54.000 0.068 0.000 0.829 264 D CB -0.090 40.751 40.800 0.069 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.950 122.221 121.223 0.079 0.000 2.083 265 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 265 L C 2.415 179.329 176.870 0.074 0.000 1.083 265 L CA 1.397 56.283 54.840 0.077 0.000 0.752 265 L CB -0.543 41.548 42.059 0.053 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.870 107.968 108.800 0.063 0.000 2.422 266 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.218 266 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.218 266 G C 1.489 176.435 174.900 0.077 0.000 1.146 266 G CA 1.017 46.153 45.100 0.059 0.000 0.769 266 G HN 0.336 nan 8.290 nan 0.000 0.547 267 V N 0.620 120.593 119.914 0.097 0.000 2.323 267 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 267 V C 2.639 178.838 176.094 0.175 0.000 1.041 267 V CA 1.713 64.103 62.300 0.150 0.000 1.025 267 V CB -0.504 31.415 31.823 0.160 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.078 120.202 120.200 0.133 0.000 2.110 268 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 268 E C 0.443 177.114 176.600 0.118 0.000 0.988 268 E CA 0.952 57.423 56.400 0.118 0.000 0.804 268 E CB 0.094 29.878 29.700 0.140 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.485 121.124 120.570 0.115 0.000 2.689 269 I HA 0.205 4.375 4.170 -0.000 0.000 0.299 269 I C -2.508 173.664 176.117 0.092 0.000 1.059 269 I CA -2.825 58.542 61.300 0.112 0.000 1.055 269 I CB 2.254 40.310 38.000 0.093 0.000 1.243 269 I HN -0.267 nan 8.210 nan 0.000 0.425 270 P HA 0.147 nan 4.420 nan 0.000 0.271 270 P C -0.098 177.231 177.300 0.048 0.000 1.216 270 P CA -0.173 62.964 63.100 0.063 0.000 0.776 270 P CB 0.886 32.617 31.700 0.053 0.000 0.881 271 A N 3.955 126.798 122.820 0.038 0.000 1.902 271 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 271 A C 1.839 179.436 177.584 0.023 0.000 1.181 271 A CA 1.467 53.522 52.037 0.030 0.000 0.623 271 A CB -1.067 17.945 19.000 0.022 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.467 120.679 120.200 0.020 0.000 2.333 272 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 272 E C 1.533 178.143 176.600 0.017 0.000 1.007 272 E CA 1.519 57.929 56.400 0.016 0.000 0.845 272 E CB -0.268 29.439 29.700 0.013 0.000 0.766 272 E HN 0.612 nan 8.360 nan 0.000 0.507 273 K N 0.453 120.866 120.400 0.021 0.000 2.243 273 K HA 0.050 4.370 4.320 -0.000 0.000 0.201 273 K C 2.097 178.706 176.600 0.014 0.000 1.051 273 K CA 0.591 56.889 56.287 0.019 0.000 0.970 273 K CB 0.229 32.745 32.500 0.026 0.000 0.755 273 K HN -0.057 nan 8.250 nan 0.000 0.465 274 V N 0.803 120.728 119.914 0.019 0.000 2.453 274 V HA -0.260 3.860 4.120 -0.000 0.000 0.252 274 V C 2.056 178.157 176.094 0.012 0.000 1.068 274 V CA 1.511 63.821 62.300 0.017 0.000 1.070 274 V CB -0.433 31.402 31.823 0.021 0.000 0.664 274 V HN 0.093 nan 8.190 nan 0.000 0.461 275 V N -0.303 119.618 119.914 0.013 0.000 2.295 275 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 275 V C 2.402 178.501 176.094 0.008 0.000 1.049 275 V CA 1.972 64.280 62.300 0.012 0.000 1.024 275 V CB -0.496 31.335 31.823 0.013 0.000 0.648 275 V HN 0.435 nan 8.190 nan 0.000 0.447 276 V N 0.442 120.358 119.914 0.005 0.000 2.343 276 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 276 V C 2.723 178.813 176.094 -0.005 0.000 1.051 276 V CA 1.951 64.251 62.300 -0.001 0.000 1.036 276 V CB -1.233 30.588 31.823 -0.003 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.790 122.026 122.820 -0.006 0.000 1.933 277 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 277 A C 2.264 179.844 177.584 -0.006 0.000 1.175 277 A CA 2.139 54.169 52.037 -0.012 0.000 0.628 277 A CB -0.529 18.463 19.000 -0.013 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.273 119.527 119.800 0.001 0.000 2.050 278 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 278 Q C 2.027 178.032 176.000 0.009 0.000 0.980 278 Q CA 1.927 57.734 55.803 0.006 0.000 0.840 278 Q CB -0.121 28.624 28.738 0.011 0.000 0.898 278 Q HN 0.684 nan 8.270 nan 0.000 0.424 279 K N -0.013 120.392 120.400 0.009 0.000 2.026 279 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 279 K C 2.060 178.660 176.600 0.001 0.000 1.048 279 K CA 1.473 57.765 56.287 0.008 0.000 0.929 279 K CB -0.124 32.378 32.500 0.002 0.000 0.713 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 I N 0.654 121.220 120.570 -0.005 0.000 2.179 280 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 280 I C 1.945 178.058 176.117 -0.007 0.000 1.088 280 I CA 0.934 62.228 61.300 -0.010 0.000 1.357 280 I CB -0.149 37.841 38.000 -0.017 0.000 1.051 280 I HN 0.038 nan 8.210 nan 0.000 0.409 281 L N 0.149 121.368 121.223 -0.007 0.000 2.093 281 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 281 L C 2.315 179.186 176.870 0.002 0.000 1.085 281 L CA 1.762 56.597 54.840 -0.007 0.000 0.755 281 L CB -0.580 41.472 42.059 -0.012 0.000 0.904 281 L HN 0.174 nan 8.230 nan 0.000 0.435 282 I N -1.599 118.978 120.570 0.012 0.000 2.252 282 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 282 I C 2.413 178.555 176.117 0.043 0.000 1.102 282 I CA 1.091 62.409 61.300 0.029 0.000 1.385 282 I CB -0.287 37.740 38.000 0.044 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.524 116.245 115.700 0.034 0.000 2.368 283 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 283 S C 1.963 176.577 174.600 0.023 0.000 1.030 283 S CA 1.274 59.495 58.200 0.035 0.000 0.999 283 S CB -0.137 63.068 63.200 0.007 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.215 120.620 120.400 0.008 0.000 2.097 284 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 284 K C 2.303 178.904 176.600 0.001 0.000 1.049 284 K CA 1.228 57.515 56.287 0.000 0.000 0.933 284 K CB -0.312 32.183 32.500 -0.007 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.877 120.180 119.300 0.005 0.000 2.446 285 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 285 C C 2.181 177.172 174.990 0.002 0.000 1.275 285 C CA 0.781 59.801 59.018 0.002 0.000 1.727 285 C CB -1.207 26.534 27.740 0.002 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.519 119.232 118.700 0.021 0.000 2.120 286 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 286 N C 1.574 177.076 175.510 -0.012 0.000 1.024 286 N CA 1.202 54.265 53.050 0.022 0.000 0.852 286 N CB -0.129 38.431 38.487 0.120 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.275 121.190 119.914 0.001 0.000 2.358 287 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 287 V C 2.176 178.253 176.094 -0.028 0.000 1.047 287 V CA 1.785 64.075 62.300 -0.018 0.000 1.035 287 V CB -0.680 31.141 31.823 -0.003 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.416 122.393 122.820 -0.018 0.000 2.168 288 A HA 0.279 4.599 4.320 -0.000 0.000 0.215 288 A C 1.927 179.499 177.584 -0.020 0.000 1.152 288 A CA 1.010 53.038 52.037 -0.014 0.000 0.716 288 A CB -0.771 18.224 19.000 -0.009 0.000 0.794 288 A HN 1.286 nan 8.150 nan 0.000 0.465 289 G N -0.467 108.309 108.800 -0.040 0.000 2.273 289 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 289 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 289 G C -0.043 174.847 174.900 -0.016 0.000 1.047 289 G CA 0.785 45.861 45.100 -0.041 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.328 120.721 120.400 -0.011 0.000 2.318 290 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 290 K C -2.560 174.039 176.600 -0.001 0.000 0.942 290 K CA -2.252 54.034 56.287 -0.001 0.000 0.808 290 K CB 2.746 35.247 32.500 0.002 0.000 1.189 290 K HN -0.034 nan 8.250 nan 0.000 0.428 291 P HA 0.013 nan 4.420 nan 0.000 0.268 291 P C -0.912 176.387 177.300 -0.001 0.000 1.204 291 P CA -0.258 62.847 63.100 0.007 0.000 0.768 291 P CB 0.866 32.580 31.700 0.023 0.000 0.842 292 V N 4.977 124.888 119.914 -0.006 0.000 2.709 292 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 292 V C -0.718 175.360 176.094 -0.026 0.000 1.062 292 V CA -0.957 61.333 62.300 -0.017 0.000 0.901 292 V CB 1.577 33.397 31.823 -0.005 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.194 126.731 120.570 -0.056 0.000 2.433 293 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 293 I C -0.318 175.762 176.117 -0.061 0.000 1.001 293 I CA -0.389 60.869 61.300 -0.071 0.000 1.119 293 I CB 1.712 39.624 38.000 -0.146 0.000 1.289 293 I HN 0.623 nan 8.210 nan 0.000 0.438 294 C N 6.322 125.599 119.300 -0.037 0.000 2.285 294 C HA 0.864 5.324 4.460 -0.000 0.000 0.335 294 C C 0.396 175.370 174.990 -0.027 0.000 1.267 294 C CA -0.123 58.880 59.018 -0.026 0.000 1.762 294 C CB -0.643 27.090 27.740 -0.011 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.816 127.620 122.820 -0.026 0.000 2.401 295 A HA 0.920 5.240 4.320 -0.000 0.000 0.310 295 A C -0.170 177.413 177.584 -0.001 0.000 1.075 295 A CA -0.141 51.885 52.037 -0.019 0.000 0.746 295 A CB 1.032 20.011 19.000 -0.036 0.000 1.277 295 A HN 1.335 nan 8.150 nan 0.000 0.425 296 T N 1.337 115.895 114.554 0.007 0.000 0.554 296 T HA -0.086 4.264 4.350 -0.000 0.000 0.772 296 T C 0.105 174.812 174.700 0.012 0.000 0.992 296 T CA 0.490 62.600 62.100 0.016 0.000 4.069 296 T CB -1.132 67.749 68.868 0.023 0.000 2.299 296 T HN 1.487 nan 8.240 nan 0.000 0.397 297 Q N 0.092 119.899 119.800 0.011 0.000 2.452 297 Q HA -0.271 4.069 4.340 -0.000 0.000 0.248 297 Q C 1.556 177.556 176.000 -0.000 0.000 0.874 297 Q CA 1.516 57.324 55.803 0.008 0.000 1.208 297 Q CB -1.078 27.670 28.738 0.016 0.000 1.569 297 Q HN 0.817 nan 8.270 nan 0.000 0.579 298 M N -0.488 119.110 119.600 -0.003 0.000 2.117 298 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 298 M C 1.065 177.354 176.300 -0.018 0.000 1.065 298 M CA 1.521 56.817 55.300 -0.007 0.000 1.114 298 M CB 0.166 32.763 32.600 -0.005 0.000 1.361 298 M HN 0.235 nan 8.290 nan 0.000 0.408 299 L N -0.387 120.820 121.223 -0.027 0.000 2.913 299 L HA 0.158 4.498 4.340 -0.000 0.000 0.283 299 L C 1.030 177.862 176.870 -0.064 0.000 1.336 299 L CA -0.332 54.477 54.840 -0.050 0.000 0.815 299 L CB 0.463 42.490 42.059 -0.053 0.000 1.188 299 L HN 0.085 nan 8.230 nan 0.000 0.551 300 E N 0.944 121.117 120.200 -0.045 0.000 2.118 300 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 300 E C 2.089 178.637 176.600 -0.087 0.000 0.992 300 E CA 2.005 58.375 56.400 -0.051 0.000 0.804 300 E CB 0.277 29.982 29.700 0.008 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.540 115.147 115.700 -0.021 0.000 2.474 301 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 301 S C 1.823 176.397 174.600 -0.042 0.000 0.997 301 S CA 0.819 59.054 58.200 0.059 0.000 0.949 301 S CB -0.180 63.063 63.200 0.071 0.000 0.766 301 S HN 0.286 nan 8.310 nan 0.000 0.517 302 M N 1.472 120.996 119.600 -0.127 0.000 2.618 302 M HA 0.051 4.531 4.480 -0.000 0.000 0.240 302 M C 1.384 177.608 176.300 -0.126 0.000 1.123 302 M CA 0.518 55.752 55.300 -0.111 0.000 1.060 302 M CB -0.477 32.049 32.600 -0.124 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.275 114.034 114.554 -0.408 0.000 2.867 303 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 303 T C 0.840 175.212 174.700 -0.545 0.000 1.057 303 T CA 1.407 63.136 62.100 -0.619 0.000 1.136 303 T CB -0.161 68.071 68.868 -1.060 0.000 0.874 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.039 120.413 120.300 0.123 0.000 2.432 304 Y HA 0.448 4.998 4.550 -0.000 0.000 0.252 304 Y C 0.620 176.684 175.900 0.272 0.000 1.097 304 Y CA -1.220 56.971 58.100 0.151 0.000 1.250 304 Y CB -0.115 38.389 38.460 0.072 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.620 121.488 118.700 0.281 0.000 2.292 305 N HA 0.217 4.957 4.740 -0.000 0.000 0.303 305 N C -2.261 173.040 175.510 -0.350 0.000 1.140 305 N CA -2.042 51.055 53.050 0.079 0.000 0.788 305 N CB 2.100 40.606 38.487 0.032 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.070 nan 4.420 nan 0.000 0.221 306 P C -0.246 176.822 177.300 -0.387 0.000 1.150 306 P CA 1.257 63.861 63.100 -0.827 0.000 0.800 306 P CB 0.560 31.938 31.700 -0.536 0.000 0.787 307 R N -0.218 120.110 120.500 -0.286 0.000 2.744 307 R HA 0.485 4.825 4.340 -0.000 0.000 0.279 307 R C -2.540 173.574 176.300 -0.311 0.000 0.977 307 R CA -2.209 53.709 56.100 -0.304 0.000 0.906 307 R CB 2.059 32.270 30.300 -0.149 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.497 176.704 177.300 -0.166 0.000 1.258 308 P CA -0.453 62.468 63.100 -0.299 0.000 0.811 308 P CB 0.917 32.379 31.700 -0.397 0.000 1.063 309 T N -0.504 113.991 114.554 -0.100 0.000 2.813 309 T HA 0.155 4.505 4.350 -0.000 0.000 0.297 309 T C 1.505 176.178 174.700 -0.044 0.000 1.036 309 T CA -0.532 61.535 62.100 -0.055 0.000 1.044 309 T CB 0.435 69.286 68.868 -0.028 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.498 121.985 120.500 -0.023 0.000 2.081 310 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 310 R C 2.722 179.020 176.300 -0.004 0.000 1.131 310 R CA 1.589 57.683 56.100 -0.009 0.000 0.960 310 R CB -1.853 28.446 30.300 -0.001 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.340 124.157 122.820 -0.005 0.000 1.933 311 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 311 A C 2.078 179.660 177.584 -0.004 0.000 1.175 311 A CA 1.488 53.525 52.037 -0.000 0.000 0.628 311 A CB -0.319 18.681 19.000 0.000 0.000 0.814 311 A HN 0.380 nan 8.150 nan 0.000 0.444 312 E N -0.541 119.649 120.200 -0.017 0.000 2.047 312 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 312 E C 1.986 178.573 176.600 -0.021 0.000 0.987 312 E CA 1.248 57.633 56.400 -0.025 0.000 0.799 312 E CB -0.236 29.436 29.700 -0.047 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.912 120.814 119.914 -0.020 0.000 2.295 313 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 313 V C 2.458 178.555 176.094 0.005 0.000 1.049 313 V CA 1.971 64.272 62.300 0.002 0.000 1.024 313 V CB -0.532 31.304 31.823 0.022 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.078 115.629 115.700 0.012 0.000 2.383 314 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 314 S C 1.868 176.476 174.600 0.014 0.000 1.030 314 S CA 2.186 60.401 58.200 0.025 0.000 1.002 314 S CB -0.493 62.728 63.200 0.035 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.382 120.785 120.400 0.005 0.000 2.097 315 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 315 D C 1.902 178.189 176.300 -0.021 0.000 0.989 315 D CA 1.519 55.519 54.000 -0.000 0.000 0.827 315 D CB -0.332 40.468 40.800 -0.000 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.738 120.634 119.914 -0.030 0.000 2.343 316 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 316 V C 2.574 178.602 176.094 -0.110 0.000 1.051 316 V CA 1.727 63.999 62.300 -0.047 0.000 1.036 316 V CB -0.990 30.817 31.823 -0.026 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.544 123.276 122.820 -0.147 0.000 1.877 317 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 317 A C 2.101 179.373 177.584 -0.519 0.000 1.186 317 A CA 1.962 53.790 52.037 -0.349 0.000 0.620 317 A CB -0.674 18.174 19.000 -0.254 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.424 119.032 118.700 -0.152 0.000 2.223 318 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 318 N C 1.879 177.407 175.510 0.030 0.000 1.016 318 N CA 1.358 54.444 53.050 0.060 0.000 0.863 318 N CB -0.443 38.124 38.487 0.134 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.928 123.731 122.820 -0.028 0.000 1.902 319 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 319 A C 2.526 180.110 177.584 -0.001 0.000 1.181 319 A CA 1.188 53.222 52.037 -0.004 0.000 0.623 319 A CB -0.672 18.319 19.000 -0.015 0.000 0.818 319 A HN 0.102 nan 8.150 nan 0.000 0.443 320 V N -0.972 118.893 119.914 -0.082 0.000 2.343 320 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 320 V C 2.311 178.454 176.094 0.082 0.000 1.051 320 V CA 1.907 64.170 62.300 -0.061 0.000 1.036 320 V CB -1.066 30.646 31.823 -0.186 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.907 120.908 119.950 0.085 0.000 2.171 321 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 321 F C 2.232 178.077 175.800 0.075 0.000 1.090 321 F CA 1.063 59.114 58.000 0.084 0.000 1.293 321 F CB -1.396 37.632 39.000 0.046 0.000 1.013 321 F HN 0.254 nan 8.300 nan 0.000 0.486 322 N N -0.719 118.121 118.700 0.234 0.000 2.289 322 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 322 N C 1.451 177.071 175.510 0.183 0.000 1.016 322 N CA 0.810 53.947 53.050 0.144 0.000 0.872 322 N CB -0.165 38.380 38.487 0.096 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.149 108.809 108.800 0.264 0.000 2.154 323 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.186 323 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.186 323 G C -0.002 174.992 174.900 0.158 0.000 1.000 323 G CA -0.068 45.244 45.100 0.353 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.059 122.936 122.820 0.095 0.000 2.477 324 A HA 0.563 4.883 4.320 -0.000 0.000 0.246 324 A C 1.084 178.680 177.584 0.019 0.000 1.078 324 A CA 1.045 53.107 52.037 0.042 0.000 0.770 324 A CB 0.218 19.233 19.000 0.024 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.346 120.751 120.400 0.008 0.000 2.117 325 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 325 D C 0.129 176.435 176.300 0.010 0.000 0.987 325 D CA 1.619 55.621 54.000 0.004 0.000 0.829 325 D CB -0.006 40.797 40.800 0.005 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.039 119.265 119.300 0.006 0.000 2.712 326 C HA 0.688 5.148 4.460 -0.000 0.000 0.308 326 C C -0.193 174.797 174.990 -0.000 0.000 1.201 326 C CA -1.223 57.801 59.018 0.009 0.000 1.554 326 C CB 1.478 29.228 27.740 0.016 0.000 2.117 326 C HN 0.127 nan 8.230 nan 0.000 0.480 327 V N 0.687 120.605 119.914 0.006 0.000 2.919 327 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 327 V C -0.575 175.528 176.094 0.014 0.000 1.077 327 V CA -0.691 61.610 62.300 0.002 0.000 0.977 327 V CB 1.775 33.597 31.823 -0.001 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.857 122.464 119.600 0.012 0.000 2.518 328 M HA 0.743 5.223 4.480 -0.000 0.000 0.300 328 M C -2.123 174.196 176.300 0.030 0.000 1.175 328 M CA -0.627 54.689 55.300 0.027 0.000 0.890 328 M CB 2.247 34.855 32.600 0.013 0.000 1.710 328 M HN 0.743 nan 8.290 nan 0.000 0.453 329 L N 2.445 123.695 121.223 0.046 0.000 2.362 329 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 329 L C -0.197 176.702 176.870 0.049 0.000 0.998 329 L CA -0.284 54.579 54.840 0.038 0.000 0.820 329 L CB 2.184 44.266 42.059 0.037 0.000 1.270 329 L HN 0.851 nan 8.230 nan 0.000 0.415 330 S N 1.067 116.788 115.700 0.035 0.000 3.026 330 S HA 0.152 4.622 4.470 -0.000 0.000 0.169 330 S C 1.571 176.185 174.600 0.023 0.000 0.680 330 S CA 0.471 58.698 58.200 0.044 0.000 0.826 330 S CB -0.094 63.134 63.200 0.046 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.240 110.040 108.800 -0.000 0.000 2.422 331 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 331 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 331 G C 1.037 175.905 174.900 -0.054 0.000 1.140 331 G CA 0.877 45.960 45.100 -0.029 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.247 120.412 120.200 -0.059 0.000 2.160 332 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 332 E C 2.715 179.298 176.600 -0.028 0.000 0.991 332 E CA 1.750 58.107 56.400 -0.072 0.000 0.810 332 E CB -0.229 29.439 29.700 -0.053 0.000 0.742 332 E HN 0.604 nan 8.360 nan 0.000 0.466 333 T N -2.844 111.710 114.554 -0.001 0.000 3.023 333 T HA 0.357 4.707 4.350 -0.000 0.000 0.249 333 T C 1.974 176.686 174.700 0.020 0.000 1.050 333 T CA 0.267 62.377 62.100 0.018 0.000 1.088 333 T CB 0.119 69.010 68.868 0.039 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.315 126.145 122.820 0.016 0.000 1.873 334 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 334 A C 2.188 179.770 177.584 -0.004 0.000 1.186 334 A CA 1.546 53.594 52.037 0.018 0.000 0.616 334 A CB -0.340 18.664 19.000 0.007 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.271 119.114 120.400 -0.026 0.000 2.477 335 K HA 0.307 4.627 4.320 -0.000 0.000 0.208 335 K C 0.683 177.259 176.600 -0.039 0.000 1.117 335 K CA 0.244 56.513 56.287 -0.031 0.000 1.039 335 K CB 0.153 32.632 32.500 -0.036 0.000 0.937 335 K HN 0.248 nan 8.250 nan 0.000 0.570 336 G N 1.506 110.272 108.800 -0.056 0.000 2.606 336 G HA2 0.072 4.032 3.960 -0.000 0.000 0.252 336 G HA3 0.072 4.032 3.960 -0.000 0.000 0.252 336 G C 0.169 175.010 174.900 -0.099 0.000 1.206 336 G CA -0.538 44.510 45.100 -0.086 0.000 0.861 336 G HN 0.064 nan 8.290 nan 0.000 0.561 337 K N -0.410 119.894 120.400 -0.160 0.000 2.097 337 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 337 K C -0.149 176.128 176.600 -0.539 0.000 1.050 337 K CA 1.222 57.268 56.287 -0.402 0.000 0.938 337 K CB -0.020 32.116 32.500 -0.607 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.478 119.813 120.300 -0.015 0.000 2.562 338 Y HA 0.212 4.762 4.550 -0.000 0.000 0.363 338 Y C -2.113 173.788 175.900 0.003 0.000 0.991 338 Y CA -2.166 55.935 58.100 0.002 0.000 1.121 338 Y CB 1.043 39.507 38.460 0.007 0.000 1.159 338 Y HN 0.034 nan 8.280 nan 0.000 0.651 339 P HA -0.132 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.472 177.300 0.083 0.000 1.157 339 P CA 1.553 64.694 63.100 0.068 0.000 0.863 339 P CB 0.508 32.230 31.700 0.038 0.000 0.787 340 N N -0.139 118.613 118.700 0.087 0.000 2.120 340 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 340 N C 1.620 177.189 175.510 0.098 0.000 1.024 340 N CA 1.295 54.394 53.050 0.081 0.000 0.852 340 N CB -0.672 37.858 38.487 0.071 0.000 1.003 340 N HN 0.229 nan 8.380 nan 0.000 0.424 341 E N 0.694 120.975 120.200 0.134 0.000 2.110 341 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 341 E C 1.994 178.697 176.600 0.170 0.000 0.988 341 E CA 0.305 56.793 56.400 0.147 0.000 0.804 341 E CB -0.421 29.368 29.700 0.148 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.006 120.002 119.914 0.135 0.000 2.343 342 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 342 V C 2.001 178.163 176.094 0.113 0.000 1.051 342 V CA 1.417 63.780 62.300 0.105 0.000 1.036 342 V CB -0.095 31.759 31.823 0.053 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.322 119.647 119.914 0.091 0.000 2.343 343 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 343 V C 2.448 178.588 176.094 0.076 0.000 1.051 343 V CA 2.467 64.812 62.300 0.076 0.000 1.036 343 V CB -0.709 31.152 31.823 0.063 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.543 118.302 119.800 0.076 0.000 2.124 344 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 344 Q C 2.181 178.192 176.000 0.019 0.000 0.977 344 Q CA 2.033 57.857 55.803 0.035 0.000 0.850 344 Q CB -0.231 28.515 28.738 0.014 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.124 120.423 120.300 -0.001 0.000 2.181 345 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 345 Y C 2.266 178.159 175.900 -0.012 0.000 1.146 345 Y CA 1.538 59.632 58.100 -0.010 0.000 1.164 345 Y CB -0.044 38.405 38.460 -0.019 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.020 118.679 119.600 0.165 0.000 2.117 346 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 346 M C 2.287 178.614 176.300 0.045 0.000 1.065 346 M CA 1.852 57.205 55.300 0.087 0.000 1.114 346 M CB -0.147 32.489 32.600 0.061 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.292 123.133 122.820 0.034 0.000 1.902 347 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 347 A C 2.138 179.717 177.584 -0.008 0.000 1.181 347 A CA 1.928 53.972 52.037 0.012 0.000 0.623 347 A CB -0.774 18.235 19.000 0.015 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.218 120.269 120.500 -0.023 0.000 2.081 348 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 348 R C 1.895 178.178 176.300 -0.027 0.000 1.131 348 R CA 1.760 57.831 56.100 -0.048 0.000 0.960 348 R CB -0.407 29.819 30.300 -0.124 0.000 0.856 348 R HN 0.532 nan 8.270 nan 0.000 0.436 349 I N 0.193 120.764 120.570 0.001 0.000 2.286 349 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 349 I C 2.458 178.549 176.117 -0.044 0.000 1.115 349 I CA 0.923 62.223 61.300 -0.001 0.000 1.392 349 I CB -0.273 37.745 38.000 0.029 0.000 1.065 349 I HN 0.323 nan 8.210 nan 0.000 0.418 350 C N 0.099 119.373 119.300 -0.043 0.000 2.429 350 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 350 C C 2.682 177.631 174.990 -0.068 0.000 1.262 350 C CA 0.374 59.352 59.018 -0.066 0.000 1.733 350 C CB -0.827 26.888 27.740 -0.042 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.282 122.473 121.223 -0.052 0.000 2.056 351 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 351 L C 2.474 179.322 176.870 -0.036 0.000 1.078 351 L CA 1.986 56.792 54.840 -0.057 0.000 0.749 351 L CB -1.086 40.947 42.059 -0.044 0.000 0.901 351 L HN 0.305 nan 8.230 nan 0.000 0.433 352 E N -0.345 119.843 120.200 -0.020 0.000 2.077 352 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 352 E C 2.140 178.760 176.600 0.033 0.000 0.989 352 E CA 1.500 57.906 56.400 0.010 0.000 0.800 352 E CB -0.283 29.425 29.700 0.013 0.000 0.746 352 E HN 0.437 nan 8.360 nan 0.000 0.452 353 A N 0.461 123.263 122.820 -0.030 0.000 1.972 353 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 353 A C 2.211 179.855 177.584 0.100 0.000 1.169 353 A CA 1.682 53.677 52.037 -0.070 0.000 0.635 353 A CB -0.642 18.065 19.000 -0.488 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.135 119.681 119.800 0.027 0.000 2.124 354 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 354 Q C 2.175 178.229 176.000 0.089 0.000 0.977 354 Q CA 1.701 57.528 55.803 0.041 0.000 0.850 354 Q CB -0.107 28.590 28.738 -0.069 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.368 116.119 115.700 0.085 0.000 2.368 355 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 355 S C 1.921 176.624 174.600 0.171 0.000 1.030 355 S CA 1.049 59.313 58.200 0.106 0.000 0.999 355 S CB -0.253 62.998 63.200 0.085 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.579 123.538 122.820 0.232 0.000 2.121 356 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 356 A C 0.878 178.666 177.584 0.340 0.000 1.154 356 A CA 0.336 52.541 52.037 0.281 0.000 0.679 356 A CB -0.395 18.805 19.000 0.333 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.796 122.228 121.223 0.349 0.000 2.455 357 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 357 L C 0.073 177.090 176.870 0.244 0.000 1.174 357 L CA -0.018 55.017 54.840 0.324 0.000 0.869 357 L CB 0.199 42.455 42.059 0.328 0.000 1.130 357 L HN 0.224 nan 8.230 nan 0.000 0.474 358 N N 3.092 121.871 118.700 0.130 0.000 2.602 358 N HA 0.072 4.812 4.740 -0.000 0.000 0.238 358 N C 0.604 176.243 175.510 0.215 0.000 1.084 358 N CA 0.003 53.087 53.050 0.057 0.000 0.952 358 N CB 0.597 38.912 38.487 -0.286 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.205 121.582 120.200 0.296 0.000 2.153 359 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 359 E C 0.840 177.666 176.600 0.375 0.000 0.988 359 E CA 1.100 57.718 56.400 0.364 0.000 0.811 359 E CB -0.063 29.859 29.700 0.370 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.350 120.724 120.300 0.123 0.000 2.163 360 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 360 Y C 2.060 177.958 175.900 -0.003 0.000 1.136 360 Y CA 1.108 59.116 58.100 -0.153 0.000 1.147 360 Y CB -0.283 38.032 38.460 -0.241 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.234 119.684 119.914 0.006 0.000 2.343 361 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 361 V C 2.236 178.307 176.094 -0.039 0.000 1.051 361 V CA 2.098 64.341 62.300 -0.094 0.000 1.036 361 V CB -0.900 30.870 31.823 -0.088 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.503 119.420 119.950 -0.045 0.000 2.126 362 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 362 F C 2.216 178.037 175.800 0.035 0.000 1.096 362 F CA 1.913 59.915 58.000 0.003 0.000 1.255 362 F CB -0.176 38.863 39.000 0.064 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.536 121.559 119.950 0.121 0.000 2.102 363 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 363 F C 2.162 177.958 175.800 -0.007 0.000 1.105 363 F CA 1.777 59.811 58.000 0.057 0.000 1.239 363 F CB -1.071 37.918 39.000 -0.018 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.332 118.733 118.700 -0.499 0.000 2.166 364 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 364 N C 2.022 177.364 175.510 -0.280 0.000 1.019 364 N CA 1.575 54.292 53.050 -0.554 0.000 0.856 364 N CB -0.620 37.559 38.487 -0.513 0.000 0.993 364 N HN 0.302 nan 8.380 nan 0.000 0.426 365 S N 1.206 116.810 115.700 -0.159 0.000 2.368 365 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 365 S C 2.139 176.707 174.600 -0.054 0.000 1.030 365 S CA 0.598 58.737 58.200 -0.101 0.000 0.999 365 S CB -0.151 62.987 63.200 -0.103 0.000 0.844 365 S HN 0.227 nan 8.310 nan 0.000 0.459 366 I N 1.524 122.097 120.570 0.006 0.000 2.226 366 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 366 I C 2.475 178.593 176.117 0.001 0.000 1.100 366 I CA 1.196 62.501 61.300 0.008 0.000 1.374 366 I CB -0.164 37.836 38.000 0.001 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.112 121.514 120.400 0.004 0.000 2.057 367 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 367 K C 2.018 178.603 176.600 -0.025 0.000 1.049 367 K CA 1.314 57.624 56.287 0.038 0.000 0.931 367 K CB 0.070 32.434 32.500 -0.226 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.484 120.839 120.400 -0.075 0.000 2.209 368 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 368 K C 1.932 178.515 176.600 -0.028 0.000 1.048 368 K CA 0.981 57.231 56.287 -0.061 0.000 0.940 368 K CB -0.086 32.369 32.500 -0.076 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.310 122.524 121.223 -0.014 0.000 2.554 369 L HA -0.031 4.309 4.340 -0.000 0.000 0.226 369 L C 0.581 177.468 176.870 0.028 0.000 1.137 369 L CA 0.177 55.018 54.840 0.001 0.000 0.863 369 L CB -0.035 42.021 42.059 -0.006 0.000 0.985 369 L HN 0.065 nan 8.230 nan 0.000 0.451 370 Q N 0.014 119.841 119.800 0.045 0.000 2.293 370 Q HA 0.108 4.448 4.340 -0.000 0.000 0.251 370 Q C -0.414 175.634 176.000 0.081 0.000 0.930 370 Q CA -0.137 55.714 55.803 0.079 0.000 0.893 370 Q CB 0.879 29.686 28.738 0.115 0.000 1.215 370 Q HN 0.226 nan 8.270 nan 0.000 0.425 371 H N 0.990 120.067 119.070 0.011 0.000 2.652 371 H HA 0.370 4.926 4.556 -0.000 0.000 0.349 371 H C -0.977 174.352 175.328 0.002 0.000 1.099 371 H CA -0.306 55.743 56.048 0.002 0.000 1.417 371 H CB 0.477 30.238 29.762 -0.001 0.000 1.457 371 H HN 0.371 nan 8.280 nan 0.000 0.568 372 I N 7.168 127.303 120.570 -0.725 0.000 2.433 372 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 372 I C -1.946 173.745 176.117 -0.710 0.000 1.001 372 I CA -2.485 58.488 61.300 -0.546 0.000 1.119 372 I CB 1.531 39.382 38.000 -0.249 0.000 1.289 372 I HN 0.741 nan 8.210 nan 0.000 0.438 373 P HA 0.424 nan 4.420 nan 0.000 0.277 373 P C -0.379 176.883 177.300 -0.063 0.000 1.271 373 P CA -0.371 62.625 63.100 -0.174 0.000 0.795 373 P CB 1.244 32.908 31.700 -0.061 0.000 1.101 374 M N -0.663 118.943 119.600 0.010 0.000 3.184 374 M HA 0.220 4.700 4.480 -0.000 0.000 0.187 374 M C 0.419 176.742 176.300 0.038 0.000 1.866 374 M CA 0.152 55.504 55.300 0.087 0.000 1.505 374 M CB -0.152 32.495 32.600 0.079 0.000 1.032 374 M HN 0.498 nan 8.290 nan 0.000 0.597 375 S N -0.480 115.221 115.700 0.003 0.000 2.556 375 S HA 0.655 5.125 4.470 -0.000 0.000 0.280 375 S C 0.038 174.605 174.600 -0.054 0.000 1.141 375 S CA -0.340 57.833 58.200 -0.046 0.000 0.883 375 S CB 1.331 64.495 63.200 -0.060 0.000 1.103 375 S HN 0.432 nan 8.310 nan 0.000 0.453 376 A N 2.368 125.133 122.820 -0.092 0.000 1.892 376 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 376 A C 1.880 179.471 177.584 0.013 0.000 1.188 376 A CA 2.369 54.385 52.037 -0.036 0.000 0.631 376 A CB -1.273 17.720 19.000 -0.011 0.000 0.822 376 A HN 1.037 nan 8.150 nan 0.000 0.447 377 D N -0.261 120.132 120.400 -0.011 0.000 2.144 377 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 377 D C 1.711 178.037 176.300 0.044 0.000 0.984 377 D CA 1.500 55.550 54.000 0.083 0.000 0.834 377 D CB -0.771 40.108 40.800 0.131 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.916 121.132 120.200 0.026 0.000 2.077 378 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 378 E C 2.143 178.729 176.600 -0.022 0.000 0.989 378 E CA 1.263 57.692 56.400 0.048 0.000 0.800 378 E CB -0.174 29.577 29.700 0.084 0.000 0.746 378 E HN 0.292 nan 8.360 nan 0.000 0.452 379 A N 0.236 123.039 122.820 -0.029 0.000 1.933 379 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 379 A C 2.401 179.944 177.584 -0.068 0.000 1.175 379 A CA 1.349 53.351 52.037 -0.059 0.000 0.628 379 A CB -0.625 18.354 19.000 -0.035 0.000 0.814 379 A HN 0.236 nan 8.150 nan 0.000 0.444 380 V N -0.814 119.080 119.914 -0.035 0.000 2.295 380 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 380 V C 2.667 178.725 176.094 -0.060 0.000 1.049 380 V CA 2.155 64.434 62.300 -0.035 0.000 1.024 380 V CB -0.878 30.944 31.823 -0.000 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.457 118.809 119.300 -0.057 0.000 2.446 381 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 381 C C 3.282 178.158 174.990 -0.189 0.000 1.275 381 C CA 1.430 60.408 59.018 -0.067 0.000 1.727 381 C CB -0.981 26.776 27.740 0.029 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.588 117.039 115.700 -0.415 0.000 2.355 382 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 382 S C 2.083 176.623 174.600 -0.101 0.000 1.031 382 S CA 2.433 60.293 58.200 -0.568 0.000 0.993 382 S CB -0.663 62.066 63.200 -0.784 0.000 0.859 382 S HN 0.723 nan 8.310 nan 0.000 0.453 383 S N 1.671 117.324 115.700 -0.079 0.000 2.399 383 S HA 0.084 4.554 4.470 -0.000 0.000 0.231 383 S C 2.114 176.703 174.600 -0.018 0.000 1.022 383 S CA 1.200 59.399 58.200 -0.003 0.000 0.983 383 S CB -0.985 62.202 63.200 -0.021 0.000 0.803 383 S HN 0.827 nan 8.310 nan 0.000 0.480 384 A N 1.251 124.034 122.820 -0.061 0.000 1.933 384 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 384 A C 2.407 179.934 177.584 -0.095 0.000 1.175 384 A CA 1.626 53.619 52.037 -0.073 0.000 0.628 384 A CB -1.083 17.870 19.000 -0.078 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.231 121.067 119.914 -0.131 0.000 2.407 385 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 385 V C 2.475 178.431 176.094 -0.230 0.000 1.055 385 V CA 2.071 64.222 62.300 -0.248 0.000 1.049 385 V CB -0.991 30.609 31.823 -0.371 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.012 118.669 118.700 -0.071 0.000 2.166 386 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 386 N C 1.945 177.534 175.510 0.133 0.000 1.019 386 N CA 1.712 54.876 53.050 0.190 0.000 0.856 386 N CB 0.036 38.726 38.487 0.338 0.000 0.993 386 N HN 0.427 nan 8.380 nan 0.000 0.426 387 S N 0.051 115.768 115.700 0.028 0.000 2.382 387 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 387 S C 2.062 176.637 174.600 -0.042 0.000 1.027 387 S CA 0.765 58.955 58.200 -0.018 0.000 0.991 387 S CB -0.107 63.056 63.200 -0.061 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.388 120.247 119.914 -0.091 0.000 2.295 388 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 388 V C 1.883 177.890 176.094 -0.145 0.000 1.049 388 V CA 1.672 63.876 62.300 -0.160 0.000 1.024 388 V CB -0.836 30.812 31.823 -0.291 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.600 120.890 120.300 -0.018 0.000 2.181 389 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 389 Y C 2.578 178.493 175.900 0.025 0.000 1.146 389 Y CA 1.697 59.818 58.100 0.035 0.000 1.164 389 Y CB -0.368 38.187 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.762 119.539 120.200 0.169 0.000 2.110 390 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 390 E C 1.984 178.614 176.600 0.050 0.000 0.988 390 E CA 1.831 58.288 56.400 0.095 0.000 0.804 390 E CB -0.118 29.625 29.700 0.072 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.284 112.284 114.554 0.022 0.000 3.081 391 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 391 T C 0.561 175.346 174.700 0.142 0.000 1.100 391 T CA -0.098 62.029 62.100 0.046 0.000 1.038 391 T CB 0.042 68.847 68.868 -0.105 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.950 121.398 120.400 0.079 0.000 3.096 392 K HA -0.108 4.212 4.320 -0.000 0.000 0.266 392 K C 0.177 176.818 176.600 0.068 0.000 1.043 392 K CA 0.038 56.360 56.287 0.059 0.000 0.758 392 K CB -2.039 30.502 32.500 0.067 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.170 124.021 122.820 0.052 0.000 2.477 393 A HA 0.066 4.386 4.320 -0.000 0.000 0.246 393 A C 1.024 178.600 177.584 -0.014 0.000 1.078 393 A CA 0.131 52.206 52.037 0.063 0.000 0.770 393 A CB 0.324 19.344 19.000 0.034 0.000 1.011 393 A HN 0.334 nan 8.150 nan 0.000 0.494 394 K N 0.793 121.195 120.400 0.003 0.000 2.374 394 K HA 0.381 4.701 4.320 -0.000 0.000 0.196 394 K C 0.294 176.857 176.600 -0.063 0.000 1.023 394 K CA 0.935 57.206 56.287 -0.027 0.000 1.103 394 K CB 0.277 32.781 32.500 0.006 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.671 122.820 -0.049 0.000 2.599 395 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 395 A C -1.730 175.824 177.584 -0.049 0.000 1.101 395 A CA -0.707 51.292 52.037 -0.063 0.000 0.674 395 A CB 1.526 20.542 19.000 0.027 0.000 1.277 395 A HN 0.102 nan 8.150 nan 0.000 0.419 396 M N 0.758 120.327 119.600 -0.051 0.000 2.446 396 M HA 0.604 5.084 4.480 -0.000 0.000 0.294 396 M C -1.854 174.443 176.300 -0.005 0.000 1.158 396 M CA -0.590 54.686 55.300 -0.040 0.000 0.899 396 M CB 2.459 35.014 32.600 -0.074 0.000 1.687 396 M HN 0.515 nan 8.290 nan 0.000 0.455 397 V N 3.904 123.822 119.914 0.007 0.000 2.588 397 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 397 V C -0.947 175.160 176.094 0.023 0.000 1.042 397 V CA -0.726 61.589 62.300 0.024 0.000 0.877 397 V CB 1.968 33.818 31.823 0.044 0.000 0.996 397 V HN 0.674 nan 8.190 nan 0.000 0.425 398 V N 4.021 123.946 119.914 0.019 0.000 2.823 398 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 398 V C -0.875 175.233 176.094 0.024 0.000 1.072 398 V CA -0.986 61.331 62.300 0.028 0.000 0.937 398 V CB 1.978 33.814 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.891 124.138 121.223 0.041 0.000 2.257 399 L HA 0.698 5.038 4.340 -0.000 0.000 0.290 399 L C 0.314 177.197 176.870 0.021 0.000 1.044 399 L CA 0.608 55.453 54.840 0.010 0.000 0.810 399 L CB 1.117 43.173 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.618 118.329 115.700 0.018 0.000 2.614 400 S HA 0.490 4.960 4.470 -0.000 0.000 0.288 400 S C 0.443 175.065 174.600 0.038 0.000 1.137 400 S CA -0.705 57.513 58.200 0.031 0.000 0.992 400 S CB 0.709 63.931 63.200 0.037 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.248 120.973 118.700 0.041 0.000 2.349 401 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 401 N C 1.906 177.448 175.510 0.054 0.000 1.024 401 N CA 1.581 54.663 53.050 0.054 0.000 0.869 401 N CB -0.719 37.797 38.487 0.049 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.072 112.509 114.554 0.045 0.000 2.995 402 T HA 0.137 4.487 4.350 -0.000 0.000 0.269 402 T C 1.554 176.278 174.700 0.040 0.000 1.091 402 T CA 1.490 63.614 62.100 0.041 0.000 1.128 402 T CB -0.146 68.745 68.868 0.038 0.000 0.891 402 T HN 0.370 nan 8.240 nan 0.000 0.492 403 G N 1.162 109.987 108.800 0.042 0.000 2.195 403 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 403 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 403 G C 0.984 175.908 174.900 0.040 0.000 0.984 403 G CA 0.533 45.656 45.100 0.039 0.000 0.633 403 G HN 0.574 nan 8.290 nan 0.000 0.525 404 R N 0.726 121.252 120.500 0.043 0.000 2.080 404 R HA -0.034 4.306 4.340 -0.000 0.000 0.236 404 R C 2.826 179.158 176.300 0.054 0.000 1.137 404 R CA 2.185 58.312 56.100 0.046 0.000 0.943 404 R CB -0.422 29.907 30.300 0.049 0.000 0.846 404 R HN 0.418 nan 8.270 nan 0.000 0.431 405 S N 0.167 115.902 115.700 0.058 0.000 2.370 405 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 405 S C 1.924 176.558 174.600 0.056 0.000 1.033 405 S CA 1.243 59.481 58.200 0.063 0.000 1.011 405 S CB -0.192 63.044 63.200 0.060 0.000 0.852 405 S HN 0.536 nan 8.310 nan 0.000 0.457 406 A N 1.773 124.620 122.820 0.045 0.000 1.902 406 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 406 A C 2.147 179.756 177.584 0.042 0.000 1.181 406 A CA 1.242 53.302 52.037 0.039 0.000 0.623 406 A CB -0.437 18.581 19.000 0.030 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.309 119.216 120.500 0.042 0.000 2.096 407 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 407 R C 2.045 178.375 176.300 0.050 0.000 1.127 407 R CA 1.310 57.432 56.100 0.036 0.000 0.968 407 R CB -0.504 29.814 30.300 0.030 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.541 121.809 121.223 0.075 0.000 2.046 408 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 408 L C 2.098 179.090 176.870 0.203 0.000 1.077 408 L CA 1.522 56.438 54.840 0.127 0.000 0.747 408 L CB -0.250 41.883 42.059 0.123 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.471 119.530 119.914 0.146 0.000 2.358 409 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 409 V C 2.690 178.863 176.094 0.133 0.000 1.047 409 V CA 1.529 63.918 62.300 0.148 0.000 1.035 409 V CB -1.207 30.656 31.823 0.067 0.000 0.658 409 V HN 0.557 nan 8.190 nan 0.000 0.452 410 A N 0.149 123.010 122.820 0.068 0.000 2.019 410 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 410 A C 2.307 179.888 177.584 -0.005 0.000 1.164 410 A CA 1.956 54.008 52.037 0.026 0.000 0.644 410 A CB -0.521 18.486 19.000 0.012 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.493 118.899 120.400 -0.013 0.000 2.211 411 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 411 K C 0.922 177.365 176.600 -0.262 0.000 1.047 411 K CA 1.578 57.774 56.287 -0.152 0.000 0.935 411 K CB -0.316 32.066 32.500 -0.196 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.142 121.484 120.300 0.070 0.000 2.461 412 Y HA 0.222 4.772 4.550 -0.000 0.000 0.277 412 Y C -0.188 175.797 175.900 0.142 0.000 1.182 412 Y CA -0.175 58.036 58.100 0.184 0.000 1.276 412 Y CB 0.420 39.032 38.460 0.253 0.000 1.087 412 Y HN -0.032 nan 8.280 nan 0.000 0.519 413 R N -0.416 120.134 120.500 0.082 0.000 3.146 413 R HA -0.155 4.185 4.340 -0.000 0.000 0.250 413 R C -2.981 173.400 176.300 0.135 0.000 0.912 413 R CA 0.186 56.307 56.100 0.035 0.000 0.633 413 R CB -2.066 28.162 30.300 -0.120 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.012 nan 4.420 nan 0.000 0.272 414 P C 0.417 177.672 177.300 -0.075 0.000 1.240 414 P CA -0.159 62.862 63.100 -0.132 0.000 0.791 414 P CB 0.439 32.028 31.700 -0.185 0.000 0.978 415 N N 0.050 118.590 118.700 -0.267 0.000 2.327 415 N HA 0.060 4.800 4.740 -0.000 0.000 0.231 415 N C -0.217 175.301 175.510 0.013 0.000 1.130 415 N CA -0.454 52.583 53.050 -0.021 0.000 0.845 415 N CB -1.142 37.401 38.487 0.094 0.000 1.073 415 N HN 0.446 nan 8.380 nan 0.000 0.496 416 C N -2.712 116.532 119.300 -0.093 0.000 3.171 416 C HA 0.751 5.211 4.460 -0.000 0.000 0.308 416 C C -3.017 171.659 174.990 -0.523 0.000 1.334 416 C CA -1.958 56.903 59.018 -0.261 0.000 1.473 416 C CB 1.472 29.071 27.740 -0.235 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.413 nan 4.420 nan 0.000 0.269 417 P C -0.836 176.236 177.300 -0.381 0.000 1.209 417 P CA 0.299 62.840 63.100 -0.932 0.000 0.776 417 P CB 0.301 31.245 31.700 -1.259 0.000 0.876 418 I N 1.934 122.378 120.570 -0.211 0.000 2.378 418 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 418 I C -0.491 175.610 176.117 -0.026 0.000 0.992 418 I CA -0.783 60.463 61.300 -0.090 0.000 1.154 418 I CB 1.745 39.714 38.000 -0.050 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.817 125.735 119.914 0.006 0.000 2.378 419 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 419 V C -0.314 175.770 176.094 -0.016 0.000 1.016 419 V CA -0.638 61.675 62.300 0.021 0.000 0.840 419 V CB 1.515 33.407 31.823 0.114 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.628 125.902 119.300 -0.045 0.000 2.330 420 C HA 0.763 5.223 4.460 -0.000 0.000 0.344 420 C C 0.015 174.975 174.990 -0.050 0.000 1.273 420 C CA -0.168 58.831 59.018 -0.031 0.000 1.879 420 C CB 0.433 28.166 27.740 -0.012 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.364 126.257 119.914 -0.034 0.000 2.357 421 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 421 V C 0.415 176.503 176.094 -0.010 0.000 1.018 421 V CA 0.021 62.298 62.300 -0.038 0.000 0.841 421 V CB 1.526 33.305 31.823 -0.073 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.133 116.714 114.554 0.045 0.000 2.893 422 T HA 0.400 4.750 4.350 -0.000 0.000 0.291 422 T C 0.836 175.631 174.700 0.159 0.000 1.028 422 T CA 0.233 62.391 62.100 0.095 0.000 0.995 422 T CB 1.738 70.674 68.868 0.115 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.314 115.965 114.554 0.162 0.000 3.122 423 T HA 0.395 4.745 4.350 -0.000 0.000 0.250 423 T C 0.504 175.441 174.700 0.395 0.000 1.067 423 T CA -0.229 61.995 62.100 0.207 0.000 0.966 423 T CB -0.024 68.946 68.868 0.169 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.221 120.930 120.500 0.347 0.000 2.480 424 R HA 0.610 4.950 4.340 -0.000 0.000 0.306 424 R C 0.826 177.201 176.300 0.124 0.000 0.958 424 R CA -0.629 55.611 56.100 0.234 0.000 0.861 424 R CB 1.215 31.586 30.300 0.118 0.000 1.171 424 R HN 0.057 nan 8.270 nan 0.000 0.445 425 L N 1.647 122.796 121.223 -0.123 0.000 2.083 425 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 425 L C 2.197 179.000 176.870 -0.112 0.000 1.083 425 L CA 1.497 56.172 54.840 -0.275 0.000 0.752 425 L CB -0.053 41.722 42.059 -0.472 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.655 119.103 119.800 -0.069 0.000 2.170 426 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 426 Q C 1.965 177.958 176.000 -0.011 0.000 0.976 426 Q CA 2.040 57.819 55.803 -0.040 0.000 0.858 426 Q CB 0.060 28.780 28.738 -0.031 0.000 0.907 426 Q HN 0.374 nan 8.270 nan 0.000 0.433 427 T N -0.306 114.256 114.554 0.013 0.000 2.788 427 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 427 T C 1.841 176.557 174.700 0.028 0.000 1.044 427 T CA 1.297 63.415 62.100 0.031 0.000 1.139 427 T CB -0.388 68.514 68.868 0.055 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.398 120.713 119.300 0.024 0.000 2.429 428 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 428 C C 2.822 177.817 174.990 0.008 0.000 1.262 428 C CA 0.374 59.403 59.018 0.019 0.000 1.733 428 C CB -1.004 26.744 27.740 0.014 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.542 121.038 120.500 -0.007 0.000 2.075 429 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 429 R C 2.299 178.605 176.300 0.010 0.000 1.126 429 R CA 1.206 57.304 56.100 -0.004 0.000 0.963 429 R CB -0.424 29.863 30.300 -0.022 0.000 0.858 429 R HN 0.658 nan 8.270 nan 0.000 0.435 430 Q N 0.615 120.421 119.800 0.011 0.000 2.170 430 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 430 Q C 1.970 177.990 176.000 0.033 0.000 0.976 430 Q CA 0.965 56.781 55.803 0.021 0.000 0.858 430 Q CB 0.009 28.757 28.738 0.017 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.772 122.013 121.223 0.031 0.000 2.622 431 L HA -0.074 4.266 4.340 -0.000 0.000 0.233 431 L C 1.094 177.988 176.870 0.040 0.000 1.156 431 L CA 0.017 54.877 54.840 0.034 0.000 0.866 431 L CB -0.198 41.878 42.059 0.029 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.673 119.399 118.700 0.043 0.000 2.512 432 N HA -0.082 4.657 4.740 -0.000 0.000 0.183 432 N C 1.555 177.102 175.510 0.062 0.000 1.073 432 N CA 0.794 53.876 53.050 0.052 0.000 0.911 432 N CB 0.005 38.522 38.487 0.049 0.000 0.964 432 N HN 0.531 nan 8.380 nan 0.000 0.447 433 I N -4.027 116.581 120.570 0.064 0.000 3.956 433 I HA 0.241 4.411 4.170 -0.000 0.000 0.333 433 I C -0.322 175.823 176.117 0.047 0.000 1.302 433 I CA 0.057 61.397 61.300 0.067 0.000 1.122 433 I CB 0.081 38.136 38.000 0.092 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.086 117.665 114.554 0.041 0.000 2.767 434 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 434 T C -0.125 174.593 174.700 0.030 0.000 0.973 434 T CA -0.422 61.696 62.100 0.029 0.000 0.996 434 T CB 1.302 70.186 68.868 0.027 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.858 121.669 119.800 0.018 0.000 2.392 435 Q HA 0.459 4.799 4.340 -0.000 0.000 0.262 435 Q C 1.087 177.111 176.000 0.039 0.000 1.003 435 Q CA 0.422 56.240 55.803 0.024 0.000 0.888 435 Q CB -0.136 28.603 28.738 0.002 0.000 1.260 435 Q HN 0.842 nan 8.270 nan 0.000 0.435 436 G N 0.355 109.201 108.800 0.077 0.000 2.153 436 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 436 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 436 G C -0.368 174.572 174.900 0.068 0.000 0.994 436 G CA 0.102 45.275 45.100 0.121 0.000 0.698 436 G HN 0.694 nan 8.290 nan 0.000 0.521 437 V N -0.145 119.806 119.914 0.061 0.000 2.656 437 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 437 V C -0.059 176.068 176.094 0.056 0.000 1.051 437 V CA -0.781 61.542 62.300 0.038 0.000 0.893 437 V CB 2.005 33.845 31.823 0.027 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.765 121.993 120.200 0.046 0.000 2.222 438 E HA 0.615 4.965 4.350 -0.000 0.000 0.267 438 E C -1.156 175.391 176.600 -0.088 0.000 0.884 438 E CA -0.483 55.941 56.400 0.040 0.000 0.764 438 E CB 2.257 32.066 29.700 0.182 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.258 116.888 115.700 -0.116 0.000 2.509 439 S HA 0.467 4.937 4.470 -0.000 0.000 0.297 439 S C -0.624 173.826 174.600 -0.250 0.000 1.118 439 S CA -0.747 57.372 58.200 -0.134 0.000 1.074 439 S CB 1.452 64.635 63.200 -0.029 0.000 1.038 439 S HN 0.230 nan 8.310 nan 0.000 0.498 440 V N 3.817 123.601 119.914 -0.217 0.000 2.409 440 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 440 V C -0.623 175.506 176.094 0.057 0.000 1.020 440 V CA -0.784 61.422 62.300 -0.157 0.000 0.848 440 V CB 0.965 32.653 31.823 -0.225 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.068 126.010 119.950 -0.014 0.000 2.427 441 F HA 0.592 5.119 4.527 -0.000 0.000 0.352 441 F C -0.723 175.144 175.800 0.111 0.000 1.100 441 F CA -1.059 56.966 58.000 0.041 0.000 1.191 441 F CB 0.766 39.775 39.000 0.015 0.000 1.128 441 F HN 0.430 nan 8.300 nan 0.000 0.533 442 F N 6.457 125.908 119.950 -0.832 0.000 2.460 442 F HA 0.278 4.805 4.527 -0.000 0.000 0.341 442 F C -0.630 174.566 175.800 -1.007 0.000 1.130 442 F CA -0.885 56.700 58.000 -0.692 0.000 0.962 442 F CB 0.543 39.356 39.000 -0.311 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.079 124.766 120.400 -1.188 0.000 2.374 443 D HA 0.282 4.922 4.640 -0.000 0.000 0.240 443 D C 0.916 176.920 176.300 -0.493 0.000 1.229 443 D CA 0.375 53.941 54.000 -0.723 0.000 0.895 443 D CB 1.620 42.192 40.800 -0.379 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.056 126.771 122.820 -0.176 0.000 1.933 444 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 444 A C 1.700 179.211 177.584 -0.122 0.000 1.175 444 A CA 1.310 53.336 52.037 -0.018 0.000 0.628 444 A CB -0.098 19.008 19.000 0.177 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.472 119.872 120.400 -0.093 0.000 2.084 445 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 445 D C 1.955 178.173 176.300 -0.136 0.000 0.990 445 D CA 1.690 55.631 54.000 -0.099 0.000 0.826 445 D CB -0.208 40.572 40.800 -0.034 0.000 0.971 445 D HN 0.384 nan 8.370 nan 0.000 0.453 446 K N 0.164 120.472 120.400 -0.153 0.000 2.026 446 K HA 0.031 4.351 4.320 -0.000 0.000 0.208 446 K C 1.608 178.076 176.600 -0.221 0.000 1.048 446 K CA 0.979 57.164 56.287 -0.170 0.000 0.929 446 K CB -0.106 32.289 32.500 -0.173 0.000 0.713 446 K HN 0.130 nan 8.250 nan 0.000 0.439 447 L N -0.561 120.468 121.223 -0.323 0.000 2.640 447 L HA 0.345 4.685 4.340 -0.000 0.000 0.230 447 L C 0.549 177.311 176.870 -0.180 0.000 1.123 447 L CA -0.188 54.447 54.840 -0.341 0.000 0.900 447 L CB 0.173 41.840 42.059 -0.654 0.000 1.146 447 L HN 0.394 nan 8.230 nan 0.000 0.484 448 G N -0.449 108.260 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.685 448 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.685 448 G C 0.045 174.981 174.900 0.060 0.000 1.350 448 G CA -0.520 44.516 45.100 -0.107 0.000 0.837 448 G HN 0.157 nan 8.290 nan 0.000 0.564 449 H N 0.505 119.635 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 -0.000 0.000 0.282 449 H C 1.703 177.084 175.328 0.088 0.000 1.016 449 H CA 1.571 57.675 56.048 0.093 0.000 1.270 449 H CB -0.052 29.739 29.762 0.049 0.000 1.394 449 H HN 0.848 nan 8.280 nan 0.000 0.568 450 D N 1.163 121.701 120.400 0.231 0.000 2.689 450 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 450 D C 1.209 177.527 176.300 0.030 0.000 1.148 450 D CA 0.749 54.836 54.000 0.144 0.000 0.656 450 D CB -0.621 40.216 40.800 0.061 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.994 119.233 120.200 0.046 0.000 2.204 451 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 451 E C 2.105 178.702 176.600 -0.005 0.000 0.990 451 E CA 1.236 57.641 56.400 0.008 0.000 0.821 451 E CB -0.346 29.361 29.700 0.011 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.867 109.646 108.800 -0.035 0.000 2.880 452 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 452 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 452 G C 0.641 175.520 174.900 -0.035 0.000 1.157 452 G CA 0.247 45.350 45.100 0.005 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.945 119.361 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.097 4.320 -0.000 0.000 0.296 453 K C 1.634 178.042 176.600 -0.320 0.000 1.324 453 K CA 1.348 57.449 56.287 -0.311 0.000 0.976 453 K CB -1.252 30.919 32.500 -0.548 0.000 1.294 453 K HN 0.612 nan 8.250 nan 0.000 0.464 454 E N -0.044 119.990 120.200 -0.276 0.000 2.110 454 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 454 E C 1.460 177.904 176.600 -0.260 0.000 0.988 454 E CA 1.617 57.855 56.400 -0.271 0.000 0.804 454 E CB -0.291 29.230 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.738 119.743 119.070 -0.108 0.000 2.326 455 H HA 0.073 4.629 4.556 -0.000 0.000 0.301 455 H C 2.275 177.477 175.328 -0.210 0.000 1.081 455 H CA 1.267 57.269 56.048 -0.077 0.000 1.334 455 H CB 0.046 29.840 29.762 0.054 0.000 1.385 455 H HN -0.010 nan 8.280 nan 0.000 0.504 456 R N 0.257 120.521 120.500 -0.392 0.000 2.081 456 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 456 R C 2.314 178.492 176.300 -0.203 0.000 1.131 456 R CA 1.272 57.067 56.100 -0.508 0.000 0.960 456 R CB -0.299 29.637 30.300 -0.607 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.891 120.703 119.914 -0.171 0.000 2.343 457 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 457 V C 2.408 178.494 176.094 -0.013 0.000 1.051 457 V CA 1.966 64.222 62.300 -0.075 0.000 1.036 457 V CB -0.655 31.125 31.823 -0.071 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.075 122.745 122.820 -0.001 0.000 1.933 458 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 458 A C 2.423 180.051 177.584 0.074 0.000 1.175 458 A CA 2.022 54.087 52.037 0.046 0.000 0.628 458 A CB -0.717 18.326 19.000 0.070 0.000 0.814 458 A HN 0.563 nan 8.150 nan 0.000 0.444 459 A N -0.460 122.411 122.820 0.085 0.000 1.902 459 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 459 A C 2.415 180.071 177.584 0.120 0.000 1.181 459 A CA 1.904 54.012 52.037 0.118 0.000 0.623 459 A CB -1.376 17.719 19.000 0.158 0.000 0.818 459 A HN 0.712 nan 8.150 nan 0.000 0.443 460 G N -0.681 108.164 108.800 0.074 0.000 2.418 460 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 460 G C 1.518 176.510 174.900 0.152 0.000 1.158 460 G CA 1.179 46.336 45.100 0.095 0.000 0.771 460 G HN 0.303 nan 8.290 nan 0.000 0.545 461 V N 0.801 120.778 119.914 0.106 0.000 2.343 461 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 461 V C 2.719 178.873 176.094 0.099 0.000 1.051 461 V CA 2.333 64.691 62.300 0.097 0.000 1.036 461 V CB -0.147 31.715 31.823 0.065 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.194 120.456 120.200 0.103 0.000 2.077 462 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 462 E C 1.916 178.570 176.600 0.090 0.000 0.989 462 E CA 1.690 58.139 56.400 0.082 0.000 0.800 462 E CB -0.536 29.215 29.700 0.085 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.527 120.484 119.950 0.012 0.000 2.134 463 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 463 F C 2.036 177.816 175.800 -0.033 0.000 1.097 463 F CA 1.756 59.757 58.000 0.001 0.000 1.264 463 F CB -0.525 38.494 39.000 0.032 0.000 1.001 463 F HN 0.122 nan 8.300 nan 0.000 0.479 464 A N 0.257 123.151 122.820 0.124 0.000 1.933 464 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 464 A C 2.282 179.782 177.584 -0.140 0.000 1.175 464 A CA 1.699 53.755 52.037 0.031 0.000 0.628 464 A CB -0.667 18.439 19.000 0.175 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.012 120.359 120.400 -0.089 0.000 2.057 465 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 465 K C 2.529 179.017 176.600 -0.187 0.000 1.049 465 K CA 1.573 57.797 56.287 -0.104 0.000 0.931 465 K CB -0.215 32.255 32.500 -0.050 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.142 116.703 115.700 -0.232 0.000 2.382 466 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 466 S C 1.654 176.020 174.600 -0.390 0.000 1.027 466 S CA 1.073 59.111 58.200 -0.270 0.000 0.991 466 S CB -0.022 63.040 63.200 -0.230 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.566 120.585 120.400 -0.636 0.000 2.444 467 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 467 K C 1.400 177.600 176.600 -0.668 0.000 1.024 467 K CA 0.637 56.474 56.287 -0.750 0.000 1.077 467 K CB -0.134 31.665 32.500 -1.168 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.275 109.796 108.800 -0.466 0.000 2.159 468 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 468 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 468 G C 0.585 175.420 174.900 -0.108 0.000 0.977 468 G CA 0.254 45.210 45.100 -0.241 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.018 120.240 120.300 -0.069 0.000 2.224 469 Y HA 0.231 4.781 4.550 -0.000 0.000 0.289 469 Y C 1.958 177.831 175.900 -0.045 0.000 1.146 469 Y CA 0.884 58.950 58.100 -0.056 0.000 1.182 469 Y CB -0.679 37.734 38.460 -0.079 0.000 0.983 469 Y HN 0.769 nan 8.280 nan 0.000 0.524 470 V N -1.474 118.485 119.914 0.076 0.000 2.914 470 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 470 V C -0.899 175.190 176.094 -0.008 0.000 1.084 470 V CA -1.227 61.091 62.300 0.030 0.000 0.963 470 V CB 2.068 33.912 31.823 0.035 0.000 1.025 470 V HN 0.156 nan 8.190 nan 0.000 0.432 471 Q N 0.771 120.561 119.800 -0.017 0.000 2.587 471 Q HA 0.644 4.984 4.340 -0.000 0.000 0.293 471 Q C -0.538 175.441 176.000 -0.035 0.000 1.083 471 Q CA -0.894 54.892 55.803 -0.028 0.000 0.792 471 Q CB 1.455 30.175 28.738 -0.029 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.225 113.308 114.554 -0.035 0.000 2.940 472 T HA 0.388 4.738 4.350 -0.000 0.000 0.309 472 T C 1.120 175.784 174.700 -0.061 0.000 1.056 472 T CA 0.301 62.379 62.100 -0.038 0.000 1.137 472 T CB 0.510 69.361 68.868 -0.028 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.748 110.500 108.800 -0.079 0.000 2.195 473 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 473 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 473 G C -0.163 174.593 174.900 -0.240 0.000 0.984 473 G CA -0.053 44.966 45.100 -0.134 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.091 120.200 120.400 -0.183 0.000 2.344 474 D HA 0.521 5.161 4.640 -0.000 0.000 0.244 474 D C 0.157 176.348 176.300 -0.182 0.000 1.134 474 D CA 0.051 53.926 54.000 -0.208 0.000 0.930 474 D CB 0.377 41.129 40.800 -0.080 0.000 1.175 474 D HN 0.134 nan 8.370 nan 0.000 0.437 475 Y N 0.083 120.377 120.300 -0.009 0.000 2.308 475 Y HA 0.295 4.845 4.550 -0.000 0.000 0.329 475 Y C 0.451 176.340 175.900 -0.019 0.000 1.111 475 Y CA -0.993 57.098 58.100 -0.014 0.000 1.179 475 Y CB 1.268 39.716 38.460 -0.020 0.000 1.201 475 Y HN 0.202 nan 8.280 nan 0.000 0.483 476 C N 4.252 123.651 119.300 0.166 0.000 2.396 476 C HA 0.801 5.261 4.460 -0.000 0.000 0.321 476 C C -0.824 174.191 174.990 0.041 0.000 1.233 476 C CA -0.661 58.404 59.018 0.078 0.000 1.440 476 C CB -0.313 27.465 27.740 0.064 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.904 126.818 119.914 0.000 0.000 2.407 477 V HA 0.530 4.650 4.120 -0.000 0.000 0.278 477 V C -0.040 176.034 176.094 -0.034 0.000 1.037 477 V CA -0.188 62.090 62.300 -0.036 0.000 0.900 477 V CB 1.495 33.278 31.823 -0.066 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.656 126.542 119.914 -0.046 0.000 2.604 478 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 478 V C -0.374 175.647 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.037 0.000 0.888 478 V CB 2.032 33.863 31.823 0.013 0.000 0.995 478 V HN 0.691 nan 8.190 nan 0.000 0.429 479 I N 5.494 126.010 120.570 -0.089 0.000 2.447 479 I HA 0.712 4.882 4.170 -0.000 0.000 0.287 479 I C -0.455 175.613 176.117 -0.082 0.000 1.023 479 I CA -0.247 60.965 61.300 -0.148 0.000 1.083 479 I CB 1.655 39.620 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.877 122.914 119.070 -0.053 0.000 2.888 480 H HA 0.791 5.347 4.556 -0.000 0.000 0.267 480 H C -0.972 174.301 175.328 -0.091 0.000 1.482 480 H CA -1.008 55.000 56.048 -0.066 0.000 1.165 480 H CB 0.465 30.182 29.762 -0.075 0.000 1.866 480 H HN 0.542 nan 8.280 nan 0.000 0.599 481 A N 0.392 123.275 122.820 0.105 0.000 2.313 481 A HA 0.421 4.741 4.320 -0.000 0.000 0.261 481 A C -0.125 177.492 177.584 0.055 0.000 1.090 481 A CA 0.159 52.185 52.037 -0.017 0.000 0.807 481 A CB -0.294 18.643 19.000 -0.104 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.039 119.313 120.400 -0.079 0.000 2.440 482 D HA 0.124 4.764 4.640 -0.000 0.000 0.269 482 D C 0.791 177.027 176.300 -0.105 0.000 1.249 482 D CA -0.068 53.837 54.000 -0.160 0.000 1.055 482 D CB -0.091 40.611 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.964 118.096 119.070 -0.017 0.000 2.389 483 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 483 H C 1.768 177.074 175.328 -0.036 0.000 1.081 483 H CA 1.344 57.376 56.048 -0.027 0.000 1.345 483 H CB -0.080 29.669 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.833 121.277 120.400 0.073 0.000 2.031 484 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 484 K C 0.429 177.014 176.600 -0.025 0.000 1.049 484 K CA 0.280 56.579 56.287 0.020 0.000 0.939 484 K CB 0.176 32.684 32.500 0.013 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.220 123.089 119.914 -0.075 0.000 2.637 485 V HA 0.031 4.151 4.120 -0.000 0.000 0.296 485 V C 0.022 176.012 176.094 -0.174 0.000 1.046 485 V CA 0.216 62.421 62.300 -0.159 0.000 1.066 485 V CB 1.116 32.756 31.823 -0.305 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.705 123.015 120.400 -0.149 0.000 2.371 486 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 486 K C 0.769 177.342 176.600 -0.044 0.000 0.934 486 K CA 0.036 56.269 56.287 -0.090 0.000 0.798 486 K CB 1.730 34.210 32.500 -0.034 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.573 110.368 108.800 -0.009 0.000 2.213 487 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 487 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 487 G C -0.346 174.674 174.900 0.201 0.000 0.991 487 G CA 0.813 45.970 45.100 0.094 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.653 117.654 120.300 0.013 0.000 2.725 488 Y HA 0.778 5.328 4.550 -0.000 0.000 0.333 488 Y C -0.330 175.579 175.900 0.014 0.000 1.242 488 Y CA -1.271 56.838 58.100 0.014 0.000 1.059 488 Y CB 0.677 39.144 38.460 0.012 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.277 124.162 122.820 0.108 0.000 2.260 489 A HA 0.395 4.715 4.320 -0.000 0.000 0.314 489 A C -0.217 177.400 177.584 0.055 0.000 1.257 489 A CA -0.350 51.687 52.037 -0.001 0.000 0.871 489 A CB -0.495 18.525 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.633 120.282 118.700 -0.085 0.000 2.203 490 N HA 0.103 4.843 4.740 -0.000 0.000 0.207 490 N C 0.089 175.569 175.510 -0.049 0.000 1.130 490 N CA -0.215 52.838 53.050 0.004 0.000 0.861 490 N CB 0.402 38.874 38.487 -0.025 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.453 120.186 119.800 -0.112 0.000 2.372 491 Q HA 0.327 4.667 4.340 -0.000 0.000 0.273 491 Q C -1.707 174.163 176.000 -0.216 0.000 1.078 491 Q CA -0.709 54.992 55.803 -0.171 0.000 0.806 491 Q CB 2.472 31.073 28.738 -0.230 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.325 116.772 114.554 -0.178 0.000 2.876 492 T HA 0.714 5.064 4.350 -0.000 0.000 0.289 492 T C -1.469 173.136 174.700 -0.160 0.000 1.014 492 T CA -0.477 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.900 69.699 68.868 -0.115 0.000 1.021 492 T HN 0.622 nan 8.240 nan 0.000 0.458 493 R N 3.151 123.559 120.500 -0.154 0.000 2.628 493 R HA 0.602 4.942 4.340 -0.000 0.000 0.288 493 R C -0.889 175.361 176.300 -0.084 0.000 0.980 493 R CA -0.698 55.337 56.100 -0.109 0.000 0.891 493 R CB 1.951 32.195 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.946 125.464 120.570 -0.086 0.000 2.307 494 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 494 I C -0.654 175.446 176.117 -0.028 0.000 1.021 494 I CA -0.716 60.529 61.300 -0.091 0.000 1.224 494 I CB 0.597 38.477 38.000 -0.201 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.768 127.012 121.223 0.035 0.000 2.334 495 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 495 L C -0.558 176.405 176.870 0.155 0.000 1.014 495 L CA -0.899 53.988 54.840 0.079 0.000 0.815 495 L CB 0.942 43.032 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.172 124.485 121.223 0.149 0.000 2.349 496 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 496 L C -0.056 176.845 176.870 0.052 0.000 1.115 496 L CA -0.058 54.854 54.840 0.120 0.000 0.820 496 L CB 1.565 43.681 42.059 0.095 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.785 122.709 119.914 0.016 0.000 2.439 497 V HA 0.699 4.819 4.120 -0.000 0.000 0.282 497 V C -0.276 175.816 176.094 -0.005 0.000 1.039 497 V CA -0.352 61.955 62.300 0.010 0.000 0.913 497 V CB 1.249 33.078 31.823 0.012 0.000 0.983 497 V HN 0.934 nan 8.190 nan 0.000 0.460 498 E N 0.000 120.202 120.200 0.003 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 498 E CB 0.000 29.702 29.700 0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440