REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hqp_1_O 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 0.000 174.612 174.600 0.021 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 Q N 0.471 120.269 119.800 -0.004 0.000 2.050 2 Q HA 0.068 4.409 4.340 0.000 0.000 0.202 2 Q C 1.801 177.824 176.000 0.038 0.000 0.980 2 Q CA 2.371 58.179 55.803 0.008 0.000 0.840 2 Q CB -0.656 28.060 28.738 -0.035 0.000 0.898 2 Q HN 0.704 nan 8.270 nan 0.000 0.424 3 L N -0.419 120.812 121.223 0.013 0.000 2.141 3 L HA -0.000 4.340 4.340 0.000 0.000 0.209 3 L C 2.074 178.956 176.870 0.020 0.000 1.094 3 L CA 1.304 56.147 54.840 0.006 0.000 0.763 3 L CB -0.408 41.648 42.059 -0.006 0.000 0.908 3 L HN 0.356 nan 8.230 nan 0.000 0.437 4 A N -1.653 121.189 122.820 0.037 0.000 2.066 4 A HA -0.256 4.065 4.320 0.000 0.000 0.218 4 A C 1.984 179.614 177.584 0.075 0.000 1.157 4 A CA 1.446 53.510 52.037 0.044 0.000 0.670 4 A CB -0.735 18.291 19.000 0.043 0.000 0.804 4 A HN 0.616 nan 8.150 nan 0.000 0.453 5 H N 0.623 119.689 119.070 -0.007 0.000 2.428 5 H HA -0.005 4.551 4.556 0.000 0.000 0.296 5 H C 1.679 177.003 175.328 -0.006 0.000 1.062 5 H CA 1.652 57.701 56.048 0.002 0.000 1.350 5 H CB -0.021 29.744 29.762 0.005 0.000 1.403 5 H HN 0.387 nan 8.280 nan 0.000 0.533 6 N N 0.113 118.788 118.700 -0.040 0.000 2.381 6 N HA -0.088 4.652 4.740 0.000 0.000 0.182 6 N C 1.730 177.186 175.510 -0.089 0.000 1.025 6 N CA 0.721 53.716 53.050 -0.092 0.000 0.888 6 N CB -0.142 38.314 38.487 -0.052 0.000 0.965 6 N HN 0.390 nan 8.380 nan 0.000 0.438 7 L N 0.346 121.530 121.223 -0.065 0.000 2.217 7 L HA -0.046 4.294 4.340 0.000 0.000 0.211 7 L C 2.056 178.887 176.870 -0.065 0.000 1.107 7 L CA 1.132 55.942 54.840 -0.051 0.000 0.783 7 L CB -0.471 41.571 42.059 -0.028 0.000 0.919 7 L HN 0.260 nan 8.230 nan 0.000 0.442 8 T N -3.109 111.384 114.554 -0.102 0.000 3.081 8 T HA 0.163 4.513 4.350 0.000 0.000 0.255 8 T C 0.790 175.419 174.700 -0.118 0.000 1.113 8 T CA -0.123 61.917 62.100 -0.100 0.000 1.082 8 T CB -0.192 68.622 68.868 -0.091 0.000 0.939 8 T HN 0.010 nan 8.240 nan 0.000 0.506 9 L N 1.807 122.937 121.223 -0.155 0.000 2.452 9 L HA 0.524 4.864 4.340 0.000 0.000 0.267 9 L C 0.449 177.299 176.870 -0.034 0.000 1.188 9 L CA -0.444 54.332 54.840 -0.108 0.000 0.821 9 L CB 1.158 43.145 42.059 -0.120 0.000 1.102 9 L HN 0.194 nan 8.230 nan 0.000 0.470 10 S N 0.554 116.261 115.700 0.011 0.000 2.564 10 S HA 0.437 4.907 4.470 0.000 0.000 0.274 10 S C 0.409 175.074 174.600 0.109 0.000 1.124 10 S CA -0.810 57.426 58.200 0.060 0.000 0.869 10 S CB 1.514 64.753 63.200 0.065 0.000 1.105 10 S HN 0.525 nan 8.310 nan 0.000 0.472 11 I N 0.513 121.183 120.570 0.167 0.000 3.059 11 I HA 0.306 4.476 4.170 0.000 0.000 0.270 11 I C 1.213 177.431 176.117 0.168 0.000 1.238 11 I CA 0.804 62.197 61.300 0.156 0.000 1.478 11 I CB -0.273 37.814 38.000 0.145 0.000 1.097 11 I HN 0.534 nan 8.210 nan 0.000 0.455 12 F N 1.792 121.744 119.950 0.004 0.000 2.748 12 F HA 0.052 4.579 4.527 0.000 0.000 0.299 12 F C 0.588 176.391 175.800 0.005 0.000 1.154 12 F CA -0.027 57.975 58.000 0.003 0.000 1.446 12 F CB -0.094 38.908 39.000 0.002 0.000 1.112 12 F HN 0.070 nan 8.300 nan 0.000 0.584 13 D N 1.842 122.336 120.400 0.157 0.000 2.348 13 D HA 0.143 4.783 4.640 0.000 0.000 0.253 13 D C -1.985 174.344 176.300 0.049 0.000 1.161 13 D CA -1.182 52.873 54.000 0.093 0.000 0.876 13 D CB 0.537 41.383 40.800 0.078 0.000 1.160 13 D HN -0.001 nan 8.370 nan 0.000 0.459 14 P HA 0.042 nan 4.420 nan 0.000 0.271 14 P C -0.171 177.139 177.300 0.015 0.000 1.218 14 P CA -0.600 62.510 63.100 0.016 0.000 0.780 14 P CB 0.550 32.263 31.700 0.020 0.000 0.901 15 V N -0.582 119.331 119.914 -0.002 0.000 3.003 15 V HA 0.571 4.692 4.120 0.000 0.000 0.305 15 V C 0.391 176.478 176.094 -0.012 0.000 1.078 15 V CA -1.163 61.128 62.300 -0.016 0.000 1.083 15 V CB -0.062 31.738 31.823 -0.039 0.000 1.039 15 V HN 0.684 nan 8.190 nan 0.000 0.481 16 A N 3.055 125.848 122.820 -0.045 0.000 2.462 16 A HA 0.212 4.532 4.320 0.000 0.000 0.243 16 A C 1.246 178.833 177.584 0.005 0.000 1.076 16 A CA 0.151 52.172 52.037 -0.027 0.000 0.773 16 A CB -0.424 18.487 19.000 -0.148 0.000 1.010 16 A HN 1.117 nan 8.150 nan 0.000 0.493 17 N N 0.852 119.636 118.700 0.140 0.000 2.627 17 N HA -0.043 4.697 4.740 0.000 0.000 0.196 17 N C -0.277 175.418 175.510 0.308 0.000 1.268 17 N CA 0.659 53.824 53.050 0.191 0.000 0.904 17 N CB -0.342 38.270 38.487 0.209 0.000 1.016 17 N HN 0.773 nan 8.380 nan 0.000 0.448 18 Y N -1.764 118.585 120.300 0.082 0.000 2.562 18 Y HA 0.543 5.094 4.550 0.000 0.000 0.345 18 Y C -1.013 174.900 175.900 0.023 0.000 1.045 18 Y CA -1.621 56.521 58.100 0.071 0.000 1.028 18 Y CB 1.290 39.732 38.460 -0.030 0.000 1.297 18 Y HN -0.257 nan 8.280 nan 0.000 0.463 19 R N 2.398 122.897 120.500 -0.002 0.000 2.310 19 R HA 0.684 5.024 4.340 0.000 0.000 0.324 19 R C 0.069 176.374 176.300 0.008 0.000 0.955 19 R CA 0.080 56.119 56.100 -0.100 0.000 0.830 19 R CB 1.549 31.830 30.300 -0.032 0.000 1.154 19 R HN 1.073 nan 8.270 nan 0.000 0.458 20 A N 3.907 126.685 122.820 -0.071 0.000 1.930 20 A HA 0.150 4.470 4.320 0.000 0.000 0.215 20 A C 0.898 178.490 177.584 0.013 0.000 1.176 20 A CA 0.966 53.031 52.037 0.047 0.000 0.632 20 A CB -0.061 18.960 19.000 0.036 0.000 0.819 20 A HN 0.715 nan 8.150 nan 0.000 0.445 21 A N 0.644 123.446 122.820 -0.030 0.000 2.462 21 A HA 0.514 4.834 4.320 0.000 0.000 0.243 21 A C 0.224 177.809 177.584 0.000 0.000 1.076 21 A CA -0.279 51.742 52.037 -0.027 0.000 0.773 21 A CB 0.163 19.131 19.000 -0.054 0.000 1.010 21 A HN 0.377 nan 8.150 nan 0.000 0.493 22 R N 1.357 121.862 120.500 0.008 0.000 2.514 22 R HA 0.538 4.878 4.340 0.000 0.000 0.301 22 R C -1.095 175.219 176.300 0.024 0.000 0.962 22 R CA -0.418 55.698 56.100 0.027 0.000 0.882 22 R CB 1.365 31.688 30.300 0.039 0.000 1.143 22 R HN 0.692 nan 8.270 nan 0.000 0.452 23 I N 4.024 124.614 120.570 0.034 0.000 2.354 23 I HA 0.401 4.571 4.170 0.000 0.000 0.292 23 I C 0.185 176.333 176.117 0.052 0.000 0.989 23 I CA -0.565 60.756 61.300 0.034 0.000 1.188 23 I CB 1.328 39.348 38.000 0.033 0.000 1.342 23 I HN 0.315 nan 8.210 nan 0.000 0.457 24 I N 5.632 126.234 120.570 0.053 0.000 2.339 24 I HA 0.365 4.535 4.170 0.000 0.000 0.290 24 I C -0.591 175.572 176.117 0.076 0.000 0.994 24 I CA -0.395 60.955 61.300 0.083 0.000 1.191 24 I CB 1.300 39.360 38.000 0.100 0.000 1.343 24 I HN 0.542 nan 8.210 nan 0.000 0.458 25 C N 3.407 122.760 119.300 0.089 0.000 2.411 25 C HA 0.648 5.108 4.460 0.000 0.000 0.330 25 C C 0.827 175.882 174.990 0.108 0.000 1.224 25 C CA -0.621 58.445 59.018 0.081 0.000 1.770 25 C CB 1.247 29.027 27.740 0.067 0.000 2.297 25 C HN 0.804 nan 8.230 nan 0.000 0.507 26 T N 0.929 115.545 114.554 0.104 0.000 2.907 26 T HA 0.697 5.047 4.350 0.000 0.000 0.284 26 T C -0.465 174.303 174.700 0.114 0.000 1.004 26 T CA -0.446 61.733 62.100 0.132 0.000 1.063 26 T CB 0.516 69.467 68.868 0.139 0.000 0.992 26 T HN 0.424 nan 8.240 nan 0.000 0.483 27 I N 2.216 122.871 120.570 0.141 0.000 2.412 27 I HA 0.726 4.897 4.170 0.000 0.000 0.296 27 I C 0.842 177.049 176.117 0.151 0.000 0.987 27 I CA -0.415 60.957 61.300 0.121 0.000 1.180 27 I CB 0.843 38.907 38.000 0.107 0.000 1.340 27 I HN 1.083 nan 8.210 nan 0.000 0.455 28 G N 6.066 114.941 108.800 0.124 0.000 2.871 28 G HA2 0.453 4.414 3.960 0.000 0.000 0.282 28 G HA3 0.453 4.414 3.960 0.000 0.000 0.282 28 G C -2.745 172.246 174.900 0.152 0.000 1.212 28 G CA -0.390 44.802 45.100 0.153 0.000 0.812 28 G HN 0.292 nan 8.290 nan 0.000 0.547 29 P HA 0.225 nan 4.420 nan 0.000 0.279 29 P C 0.423 177.742 177.300 0.032 0.000 1.451 29 P CA 0.831 63.972 63.100 0.069 0.000 0.783 29 P CB 0.437 32.138 31.700 0.001 0.000 1.490 30 S N -2.613 113.105 115.700 0.030 0.000 2.784 30 S HA 0.039 4.509 4.470 0.000 0.000 0.266 30 S C 1.014 175.620 174.600 0.010 0.000 1.079 30 S CA 0.213 58.417 58.200 0.005 0.000 0.989 30 S CB 0.314 63.507 63.200 -0.012 0.000 0.926 30 S HN 0.253 nan 8.310 nan 0.000 0.497 31 T N -0.470 114.098 114.554 0.023 0.000 3.442 31 T HA 0.352 4.702 4.350 0.000 0.000 0.295 31 T C 0.645 175.354 174.700 0.015 0.000 1.007 31 T CA -0.349 61.763 62.100 0.020 0.000 0.962 31 T CB 0.520 69.404 68.868 0.027 0.000 1.187 31 T HN 0.087 nan 8.240 nan 0.000 0.490 32 Q N 1.820 121.624 119.800 0.007 0.000 2.269 32 Q HA 0.082 4.422 4.340 0.000 0.000 0.201 32 Q C 1.016 176.993 176.000 -0.038 0.000 0.946 32 Q CA 0.386 56.168 55.803 -0.035 0.000 0.877 32 Q CB 0.225 28.917 28.738 -0.077 0.000 0.963 32 Q HN 0.707 nan 8.270 nan 0.000 0.472 33 S N -0.851 114.838 115.700 -0.017 0.000 2.585 33 S HA 0.023 4.493 4.470 0.000 0.000 0.273 33 S C 0.996 175.590 174.600 -0.010 0.000 1.339 33 S CA -0.402 57.789 58.200 -0.015 0.000 1.028 33 S CB 1.565 64.761 63.200 -0.007 0.000 0.906 33 S HN 0.124 nan 8.310 nan 0.000 0.528 34 V N 1.109 121.017 119.914 -0.010 0.000 2.759 34 V HA -0.100 4.020 4.120 0.000 0.000 0.256 34 V C 2.468 178.562 176.094 0.000 0.000 1.080 34 V CA 2.520 64.817 62.300 -0.005 0.000 1.101 34 V CB -0.864 30.956 31.823 -0.006 0.000 0.698 34 V HN 1.050 nan 8.190 nan 0.000 0.477 35 E N 0.801 121.001 120.200 -0.000 0.000 2.046 35 E HA -0.082 4.268 4.350 0.000 0.000 0.190 35 E C 2.073 178.676 176.600 0.006 0.000 0.982 35 E CA 1.793 58.194 56.400 0.003 0.000 0.800 35 E CB -0.533 29.168 29.700 0.001 0.000 0.756 35 E HN 0.580 nan 8.360 nan 0.000 0.449 36 A N 0.177 123.000 122.820 0.005 0.000 2.014 36 A HA -0.012 4.308 4.320 0.000 0.000 0.218 36 A C 2.194 179.786 177.584 0.014 0.000 1.163 36 A CA 0.894 52.936 52.037 0.009 0.000 0.652 36 A CB -0.491 18.513 19.000 0.006 0.000 0.808 36 A HN 0.342 nan 8.150 nan 0.000 0.449 37 L N -0.903 120.328 121.223 0.013 0.000 2.179 37 L HA -0.103 4.237 4.340 0.000 0.000 0.208 37 L C 2.464 179.346 176.870 0.019 0.000 1.096 37 L CA 1.123 55.973 54.840 0.017 0.000 0.779 37 L CB -0.269 41.798 42.059 0.014 0.000 0.922 37 L HN 0.310 nan 8.230 nan 0.000 0.443 38 K N -0.111 120.298 120.400 0.015 0.000 2.097 38 K HA -0.116 4.205 4.320 0.000 0.000 0.206 38 K C 2.041 178.653 176.600 0.020 0.000 1.049 38 K CA 1.343 57.640 56.287 0.016 0.000 0.933 38 K CB -0.351 32.156 32.500 0.012 0.000 0.717 38 K HN 0.387 nan 8.250 nan 0.000 0.442 39 G N 0.862 109.675 108.800 0.021 0.000 2.464 39 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 39 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 39 G C 1.372 176.290 174.900 0.031 0.000 1.138 39 G CA 0.082 45.197 45.100 0.025 0.000 0.793 39 G HN 0.090 nan 8.290 nan 0.000 0.539 40 L N 0.429 121.671 121.223 0.031 0.000 2.109 40 L HA 0.263 4.603 4.340 0.000 0.000 0.207 40 L C 2.556 179.449 176.870 0.038 0.000 1.086 40 L CA 1.102 55.964 54.840 0.036 0.000 0.760 40 L CB -0.165 41.916 42.059 0.036 0.000 0.910 40 L HN 0.204 nan 8.230 nan 0.000 0.437 41 I N -1.280 119.311 120.570 0.035 0.000 2.333 41 I HA -0.241 3.929 4.170 0.000 0.000 0.246 41 I C 2.149 178.288 176.117 0.037 0.000 1.106 41 I CA 0.924 62.246 61.300 0.037 0.000 1.411 41 I CB -0.204 37.817 38.000 0.034 0.000 1.082 41 I HN 0.294 nan 8.210 nan 0.000 0.420 42 Q N -0.070 119.749 119.800 0.032 0.000 2.436 42 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 42 Q C 2.153 178.171 176.000 0.029 0.000 0.965 42 Q CA 0.794 56.615 55.803 0.029 0.000 0.910 42 Q CB 0.144 28.897 28.738 0.024 0.000 0.980 42 Q HN 0.397 nan 8.270 nan 0.000 0.491 43 S N -1.047 114.673 115.700 0.033 0.000 2.425 43 S HA 0.082 4.553 4.470 0.000 0.000 0.225 43 S C 1.186 175.805 174.600 0.033 0.000 1.024 43 S CA 0.926 59.146 58.200 0.033 0.000 0.951 43 S CB 0.646 63.872 63.200 0.042 0.000 0.796 43 S HN 0.584 nan 8.310 nan 0.000 0.498 44 G N 0.838 109.660 108.800 0.038 0.000 2.731 44 G HA2 -0.069 3.891 3.960 0.000 0.000 0.219 44 G HA3 -0.069 3.891 3.960 0.000 0.000 0.219 44 G C -0.131 174.796 174.900 0.045 0.000 0.989 44 G CA -0.548 44.576 45.100 0.040 0.000 0.871 44 G HN 0.312 nan 8.290 nan 0.000 0.591 45 M N 1.327 120.956 119.600 0.047 0.000 2.228 45 M HA 0.539 5.019 4.480 0.000 0.000 0.351 45 M C 0.999 177.333 176.300 0.056 0.000 1.233 45 M CA 0.552 55.883 55.300 0.052 0.000 1.129 45 M CB 1.043 33.675 32.600 0.053 0.000 1.604 45 M HN -0.014 nan 8.290 nan 0.000 0.457 46 S N 2.747 118.484 115.700 0.061 0.000 2.613 46 S HA 0.240 4.710 4.470 0.000 0.000 0.235 46 S C -0.296 174.344 174.600 0.068 0.000 1.073 46 S CA -0.333 57.905 58.200 0.063 0.000 0.899 46 S CB 0.789 64.028 63.200 0.065 0.000 0.818 46 S HN 0.614 nan 8.310 nan 0.000 0.484 47 V N 1.861 121.825 119.914 0.082 0.000 2.588 47 V HA 0.804 4.924 4.120 0.000 0.000 0.304 47 V C -0.676 175.484 176.094 0.110 0.000 1.042 47 V CA -1.051 61.310 62.300 0.101 0.000 0.877 47 V CB 1.402 33.315 31.823 0.151 0.000 0.996 47 V HN 0.292 nan 8.190 nan 0.000 0.425 48 A N 4.668 127.546 122.820 0.097 0.000 2.258 48 A HA 0.747 5.067 4.320 0.000 0.000 0.316 48 A C -0.084 177.581 177.584 0.134 0.000 1.279 48 A CA -0.578 51.523 52.037 0.107 0.000 0.876 48 A CB 0.550 19.599 19.000 0.081 0.000 1.170 48 A HN 0.869 nan 8.150 nan 0.000 0.520 49 R N 2.751 123.362 120.500 0.185 0.000 2.404 49 R HA 0.662 5.002 4.340 0.000 0.000 0.291 49 R C -0.899 175.538 176.300 0.229 0.000 1.025 49 R CA -0.313 55.931 56.100 0.240 0.000 0.991 49 R CB 0.673 31.170 30.300 0.328 0.000 1.053 49 R HN 0.750 nan 8.270 nan 0.000 0.479 50 M N 3.680 123.425 119.600 0.242 0.000 2.085 50 M HA 0.225 4.705 4.480 0.000 0.000 0.309 50 M C -0.651 175.815 176.300 0.277 0.000 0.947 50 M CA -0.880 54.592 55.300 0.287 0.000 0.918 50 M CB 1.806 34.567 32.600 0.268 0.000 1.504 50 M HN 0.419 nan 8.290 nan 0.000 0.420 51 N N 2.372 121.287 118.700 0.358 0.000 2.415 51 N HA 0.168 4.908 4.740 0.000 0.000 0.250 51 N C -0.459 175.218 175.510 0.278 0.000 1.127 51 N CA -0.013 53.240 53.050 0.337 0.000 0.945 51 N CB 0.217 38.940 38.487 0.392 0.000 1.196 51 N HN 0.502 nan 8.380 nan 0.000 0.499 52 F N 1.156 121.089 119.950 -0.028 0.000 2.754 52 F HA 0.076 4.603 4.527 0.000 0.000 0.303 52 F C 1.838 177.637 175.800 -0.001 0.000 1.196 52 F CA 0.214 58.174 58.000 -0.067 0.000 1.416 52 F CB 0.075 38.980 39.000 -0.158 0.000 1.092 52 F HN 0.439 nan 8.300 nan 0.000 0.541 53 S N -2.207 113.547 115.700 0.090 0.000 2.524 53 S HA 0.074 4.544 4.470 0.000 0.000 0.216 53 S C 0.094 174.513 174.600 -0.301 0.000 0.987 53 S CA 0.129 58.260 58.200 -0.115 0.000 0.909 53 S CB -0.168 62.913 63.200 -0.198 0.000 0.781 53 S HN 0.345 nan 8.310 nan 0.000 0.521 54 H N -0.426 118.703 119.070 0.098 0.000 2.622 54 H HA 0.608 5.164 4.556 0.000 0.000 0.363 54 H C 0.839 176.115 175.328 -0.087 0.000 1.151 54 H CA 0.124 56.177 56.048 0.009 0.000 1.184 54 H CB 1.423 31.188 29.762 0.005 0.000 1.643 54 H HN 0.235 nan 8.280 nan 0.000 0.531 55 G N 1.180 109.927 108.800 -0.087 0.000 2.512 55 G HA2 -0.134 3.826 3.960 0.000 0.000 0.254 55 G HA3 -0.134 3.826 3.960 0.000 0.000 0.254 55 G C -0.297 174.486 174.900 -0.195 0.000 1.199 55 G CA -0.034 44.893 45.100 -0.288 0.000 0.941 55 G HN 1.180 nan 8.290 nan 0.000 0.569 56 S N -2.917 112.654 115.700 -0.215 0.000 2.819 56 S HA 0.699 5.169 4.470 0.000 0.000 0.299 56 S C 0.637 175.083 174.600 -0.257 0.000 1.192 56 S CA 0.328 58.413 58.200 -0.192 0.000 0.847 56 S CB 1.365 64.514 63.200 -0.084 0.000 1.224 56 S HN 0.836 nan 8.310 nan 0.000 0.537 57 H N 0.456 119.418 119.070 -0.180 0.000 2.423 57 H HA 0.085 4.641 4.556 0.000 0.000 0.297 57 H C 1.814 176.997 175.328 -0.241 0.000 1.075 57 H CA 1.947 57.757 56.048 -0.397 0.000 1.342 57 H CB 0.038 29.549 29.762 -0.419 0.000 1.395 57 H HN 0.791 nan 8.280 nan 0.000 0.530 58 E N 0.036 120.259 120.200 0.038 0.000 2.112 58 E HA -0.149 4.201 4.350 0.000 0.000 0.190 58 E C 1.921 178.558 176.600 0.062 0.000 0.979 58 E CA 0.214 56.661 56.400 0.079 0.000 0.814 58 E CB 0.029 29.774 29.700 0.075 0.000 0.762 58 E HN 0.346 nan 8.360 nan 0.000 0.460 59 Y N 0.763 120.991 120.300 -0.120 0.000 2.163 59 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 59 Y C 2.187 177.975 175.900 -0.186 0.000 1.136 59 Y CA 1.960 59.948 58.100 -0.186 0.000 1.147 59 Y CB -0.168 38.108 38.460 -0.306 0.000 0.987 59 Y HN 0.176 nan 8.280 nan 0.000 0.509 60 H N -0.629 118.396 119.070 -0.076 0.000 2.457 60 H HA -0.140 4.416 4.556 0.000 0.000 0.294 60 H C 2.043 177.420 175.328 0.083 0.000 1.064 60 H CA 1.560 57.556 56.048 -0.086 0.000 1.330 60 H CB -0.170 29.427 29.762 -0.274 0.000 1.395 60 H HN 0.410 nan 8.280 nan 0.000 0.541 61 Q N 0.754 120.712 119.800 0.263 0.000 2.084 61 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 61 Q C 2.027 178.093 176.000 0.111 0.000 0.978 61 Q CA 2.171 58.161 55.803 0.312 0.000 0.844 61 Q CB -0.190 28.751 28.738 0.339 0.000 0.898 61 Q HN 0.338 nan 8.270 nan 0.000 0.426 62 T N -0.616 113.930 114.554 -0.013 0.000 2.867 62 T HA -0.104 4.247 4.350 0.000 0.000 0.268 62 T C 1.720 176.363 174.700 -0.094 0.000 1.057 62 T CA 1.574 63.627 62.100 -0.079 0.000 1.136 62 T CB -0.533 68.236 68.868 -0.165 0.000 0.874 62 T HN 0.354 nan 8.240 nan 0.000 0.466 63 T N 2.242 116.720 114.554 -0.127 0.000 2.777 63 T HA 0.057 4.407 4.350 0.000 0.000 0.266 63 T C 1.999 176.709 174.700 0.017 0.000 1.040 63 T CA 0.841 62.899 62.100 -0.071 0.000 1.141 63 T CB -0.427 68.412 68.868 -0.050 0.000 0.868 63 T HN 0.329 nan 8.240 nan 0.000 0.444 64 I N 1.764 122.376 120.570 0.070 0.000 2.208 64 I HA -0.226 3.944 4.170 0.000 0.000 0.245 64 I C 2.276 178.409 176.117 0.028 0.000 1.097 64 I CA 1.087 62.428 61.300 0.068 0.000 1.363 64 I CB -0.405 37.655 38.000 0.099 0.000 1.051 64 I HN 0.176 nan 8.210 nan 0.000 0.413 65 N N 0.846 119.558 118.700 0.020 0.000 2.142 65 N HA -0.131 4.609 4.740 0.000 0.000 0.186 65 N C 1.521 177.028 175.510 -0.005 0.000 1.023 65 N CA 1.085 54.138 53.050 0.004 0.000 0.852 65 N CB -0.578 37.912 38.487 0.004 0.000 0.998 65 N HN 0.313 nan 8.380 nan 0.000 0.424 66 N N 0.222 118.915 118.700 -0.012 0.000 2.331 66 N HA -0.030 4.710 4.740 0.000 0.000 0.180 66 N C 1.635 177.142 175.510 -0.005 0.000 1.019 66 N CA 0.307 53.349 53.050 -0.015 0.000 0.881 66 N CB -0.143 38.326 38.487 -0.030 0.000 0.972 66 N HN 0.067 nan 8.380 nan 0.000 0.435 67 V N 1.246 121.161 119.914 0.002 0.000 2.346 67 V HA -0.104 4.016 4.120 0.000 0.000 0.244 67 V C 2.201 178.296 176.094 0.002 0.000 1.037 67 V CA 1.343 63.648 62.300 0.009 0.000 1.029 67 V CB -0.263 31.573 31.823 0.021 0.000 0.663 67 V HN 0.215 nan 8.190 nan 0.000 0.454 68 R N -0.314 120.183 120.500 -0.004 0.000 2.115 68 R HA -0.173 4.167 4.340 0.000 0.000 0.230 68 R C 2.352 178.643 176.300 -0.015 0.000 1.111 68 R CA 1.331 57.422 56.100 -0.014 0.000 0.976 68 R CB -0.261 30.027 30.300 -0.020 0.000 0.870 68 R HN 0.575 nan 8.270 nan 0.000 0.445 69 Q N 0.432 120.225 119.800 -0.011 0.000 2.079 69 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 69 Q C 2.008 178.004 176.000 -0.007 0.000 0.974 69 Q CA 1.475 57.272 55.803 -0.011 0.000 0.840 69 Q CB 0.001 28.733 28.738 -0.010 0.000 0.898 69 Q HN 0.367 nan 8.270 nan 0.000 0.430 70 A N 0.530 123.348 122.820 -0.003 0.000 1.930 70 A HA -0.036 4.284 4.320 0.000 0.000 0.217 70 A C 2.194 179.779 177.584 0.003 0.000 1.175 70 A CA 1.441 53.479 52.037 0.002 0.000 0.627 70 A CB -0.691 18.313 19.000 0.006 0.000 0.815 70 A HN 0.513 nan 8.150 nan 0.000 0.443 71 A N -0.320 122.500 122.820 0.000 0.000 1.968 71 A HA 0.271 4.591 4.320 0.000 0.000 0.217 71 A C 2.391 179.970 177.584 -0.008 0.000 1.169 71 A CA 1.712 53.749 52.037 -0.000 0.000 0.638 71 A CB -0.714 18.283 19.000 -0.005 0.000 0.812 71 A HN 0.930 nan 8.150 nan 0.000 0.446 72 A N -0.270 122.541 122.820 -0.015 0.000 1.970 72 A HA -0.043 4.278 4.320 0.000 0.000 0.216 72 A C 1.864 179.441 177.584 -0.012 0.000 1.170 72 A CA 1.388 53.413 52.037 -0.021 0.000 0.645 72 A CB -0.348 18.636 19.000 -0.027 0.000 0.816 72 A HN 0.585 nan 8.150 nan 0.000 0.447 73 E N -0.234 119.962 120.200 -0.006 0.000 2.106 73 E HA -0.091 4.260 4.350 0.000 0.000 0.192 73 E C 1.820 178.422 176.600 0.003 0.000 0.984 73 E CA 1.125 57.523 56.400 -0.002 0.000 0.806 73 E CB -0.160 29.539 29.700 -0.001 0.000 0.750 73 E HN 0.622 nan 8.360 nan 0.000 0.458 74 L N -1.254 119.973 121.223 0.007 0.000 2.168 74 L HA 0.157 4.497 4.340 0.000 0.000 0.203 74 L C 1.217 178.098 176.870 0.018 0.000 1.078 74 L CA 0.571 55.419 54.840 0.013 0.000 0.780 74 L CB 0.140 42.210 42.059 0.018 0.000 0.939 74 L HN 0.286 nan 8.230 nan 0.000 0.451 75 G N 0.993 109.802 108.800 0.015 0.000 2.427 75 G HA2 -0.085 3.875 3.960 0.000 0.000 0.193 75 G HA3 -0.085 3.875 3.960 0.000 0.000 0.193 75 G C -0.334 174.587 174.900 0.034 0.000 1.086 75 G CA -0.119 44.992 45.100 0.019 0.000 0.818 75 G HN 0.227 nan 8.290 nan 0.000 0.490 76 V N -3.201 116.728 119.914 0.025 0.000 3.007 76 V HA 0.777 4.897 4.120 0.000 0.000 0.311 76 V C -0.338 175.765 176.094 0.015 0.000 1.120 76 V CA -1.887 60.436 62.300 0.037 0.000 0.980 76 V CB 2.178 34.032 31.823 0.052 0.000 1.033 76 V HN 0.158 nan 8.190 nan 0.000 0.429 77 N N 3.309 122.020 118.700 0.019 0.000 2.462 77 N HA 0.490 5.230 4.740 0.000 0.000 0.242 77 N C -1.065 174.456 175.510 0.017 0.000 1.010 77 N CA -0.246 52.806 53.050 0.003 0.000 0.939 77 N CB 1.380 39.865 38.487 -0.003 0.000 1.127 77 N HN 0.581 nan 8.380 nan 0.000 0.509 78 I N 1.547 122.124 120.570 0.012 0.000 2.378 78 I HA 0.323 4.493 4.170 0.000 0.000 0.291 78 I C 0.733 176.861 176.117 0.017 0.000 0.992 78 I CA -1.231 60.083 61.300 0.023 0.000 1.154 78 I CB 0.931 38.947 38.000 0.027 0.000 1.315 78 I HN 0.285 nan 8.210 nan 0.000 0.448 79 A N 7.590 130.426 122.820 0.026 0.000 2.425 79 A HA 0.641 4.961 4.320 0.000 0.000 0.249 79 A C -0.118 177.473 177.584 0.011 0.000 1.084 79 A CA -0.130 51.916 52.037 0.015 0.000 0.781 79 A CB 0.268 19.284 19.000 0.026 0.000 1.019 79 A HN 0.659 nan 8.150 nan 0.000 0.490 80 I N 1.299 121.860 120.570 -0.016 0.000 2.406 80 I HA 0.559 4.729 4.170 0.000 0.000 0.290 80 I C 0.339 176.402 176.117 -0.090 0.000 0.999 80 I CA -0.147 61.143 61.300 -0.017 0.000 1.124 80 I CB 1.964 39.965 38.000 0.000 0.000 1.289 80 I HN 0.711 nan 8.210 nan 0.000 0.441 81 A N 6.812 129.559 122.820 -0.120 0.000 2.386 81 A HA 0.780 5.100 4.320 0.000 0.000 0.311 81 A C -1.309 176.142 177.584 -0.223 0.000 1.068 81 A CA -0.538 51.286 52.037 -0.355 0.000 0.743 81 A CB 1.598 20.143 19.000 -0.759 0.000 1.258 81 A HN 0.732 nan 8.150 nan 0.000 0.429 82 L N 2.126 123.174 121.223 -0.293 0.000 2.276 82 L HA 0.394 4.734 4.340 0.000 0.000 0.286 82 L C -0.736 176.062 176.870 -0.120 0.000 1.024 82 L CA -0.436 54.292 54.840 -0.188 0.000 0.826 82 L CB 0.939 42.792 42.059 -0.344 0.000 1.211 82 L HN 0.725 nan 8.230 nan 0.000 0.422 83 D N 4.299 124.757 120.400 0.096 0.000 2.441 83 D HA 0.118 4.758 4.640 0.000 0.000 0.221 83 D C -0.342 176.052 176.300 0.156 0.000 1.156 83 D CA -0.175 53.951 54.000 0.210 0.000 0.896 83 D CB 0.902 41.889 40.800 0.312 0.000 1.028 83 D HN 0.524 nan 8.370 nan 0.000 0.509 84 T N 2.685 117.286 114.554 0.079 0.000 2.903 84 T HA 0.016 4.366 4.350 0.000 0.000 0.314 84 T C 1.696 176.472 174.700 0.127 0.000 1.078 84 T CA -0.236 61.899 62.100 0.058 0.000 1.114 84 T CB 1.565 70.449 68.868 0.027 0.000 0.987 84 T HN 0.299 nan 8.240 nan 0.000 0.548 85 K N 1.324 121.795 120.400 0.119 0.000 2.032 85 K HA 0.089 4.409 4.320 0.000 0.000 0.209 85 K C 1.468 178.148 176.600 0.133 0.000 1.048 85 K CA 0.998 57.353 56.287 0.114 0.000 0.927 85 K CB -0.623 31.926 32.500 0.081 0.000 0.712 85 K HN 0.965 nan 8.250 nan 0.000 0.441 86 G N 0.890 109.759 108.800 0.115 0.000 2.804 86 G HA2 -0.199 3.762 3.960 0.000 0.000 0.230 86 G HA3 -0.199 3.762 3.960 0.000 0.000 0.230 86 G C -2.579 172.357 174.900 0.061 0.000 1.386 86 G CA -0.439 44.738 45.100 0.128 0.000 0.875 86 G HN 0.092 nan 8.290 nan 0.000 0.557 87 P HA 0.196 nan 4.420 nan 0.000 0.244 87 P C 0.057 177.184 177.300 -0.288 0.000 1.723 87 P CA 0.683 63.744 63.100 -0.065 0.000 1.110 87 P CB -0.609 31.078 31.700 -0.022 0.000 1.972 88 E N 2.009 122.080 120.200 -0.215 0.000 2.249 88 E HA 0.657 5.007 4.350 0.000 0.000 0.263 88 E C -0.785 175.733 176.600 -0.136 0.000 0.950 88 E CA -1.229 54.986 56.400 -0.308 0.000 0.827 88 E CB 1.482 31.113 29.700 -0.114 0.000 1.220 88 E HN 0.106 nan 8.360 nan 0.000 0.411 89 I N 1.045 121.538 120.570 -0.128 0.000 2.465 89 I HA 0.482 4.652 4.170 0.000 0.000 0.291 89 I C 0.045 176.155 176.117 -0.012 0.000 1.014 89 I CA -0.988 60.293 61.300 -0.032 0.000 1.093 89 I CB 1.495 39.459 38.000 -0.059 0.000 1.267 89 I HN 0.362 nan 8.210 nan 0.000 0.431 90 R N 2.430 122.929 120.500 -0.002 0.000 2.930 90 R HA 0.656 4.996 4.340 0.000 0.000 0.257 90 R C 0.043 176.344 176.300 0.002 0.000 1.107 90 R CA -0.591 55.521 56.100 0.020 0.000 0.999 90 R CB 2.128 32.439 30.300 0.019 0.000 1.209 90 R HN 0.783 nan 8.270 nan 0.000 0.486 91 T N -2.136 112.461 114.554 0.073 0.000 3.204 91 T HA 0.575 4.925 4.350 0.000 0.000 0.312 91 T C 0.849 175.600 174.700 0.084 0.000 1.254 91 T CA -0.162 62.001 62.100 0.104 0.000 0.913 91 T CB 0.404 69.441 68.868 0.282 0.000 2.143 91 T HN 0.550 nan 8.240 nan 0.000 0.569 92 G N -0.961 107.895 108.800 0.093 0.000 3.217 92 G HA2 0.592 4.553 3.960 0.000 0.000 0.213 92 G HA3 0.592 4.553 3.960 0.000 0.000 0.213 92 G C -1.252 173.549 174.900 -0.165 0.000 1.294 92 G CA -0.913 44.247 45.100 0.100 0.000 0.987 92 G HN 0.745 nan 8.290 nan 0.000 0.584 93 Q N -0.739 118.941 119.800 -0.200 0.000 2.235 93 Q HA 0.553 4.893 4.340 0.000 0.000 0.256 93 Q C -1.581 174.198 176.000 -0.369 0.000 0.951 93 Q CA -0.291 55.401 55.803 -0.186 0.000 0.890 93 Q CB 2.285 30.994 28.738 -0.049 0.000 1.279 93 Q HN 0.336 nan 8.270 nan 0.000 0.444 94 F N 0.223 120.206 119.950 0.056 0.000 2.495 94 F HA 0.320 4.848 4.527 0.000 0.000 0.327 94 F C -0.145 175.671 175.800 0.027 0.000 1.103 94 F CA -1.070 56.955 58.000 0.041 0.000 0.949 94 F CB 1.343 40.343 39.000 0.001 0.000 1.142 94 F HN 0.169 nan 8.300 nan 0.000 0.457 95 V N 3.117 123.160 119.914 0.215 0.000 2.479 95 V HA 0.385 4.506 4.120 0.000 0.000 0.281 95 V C 0.865 177.022 176.094 0.106 0.000 1.031 95 V CA 1.182 63.557 62.300 0.125 0.000 1.038 95 V CB 0.197 32.081 31.823 0.103 0.000 0.981 95 V HN 1.099 nan 8.190 nan 0.000 0.478 96 G N 3.667 112.509 108.800 0.069 0.000 2.279 96 G HA2 -0.003 3.957 3.960 0.000 0.000 0.223 96 G HA3 -0.003 3.957 3.960 0.000 0.000 0.223 96 G C 1.049 175.969 174.900 0.033 0.000 1.015 96 G CA 0.339 45.463 45.100 0.040 0.000 0.621 96 G HN 2.079 nan 8.290 nan 0.000 0.506 97 G N -0.372 108.466 108.800 0.063 0.000 2.284 97 G HA2 0.293 4.253 3.960 0.000 0.000 0.201 97 G HA3 0.293 4.253 3.960 0.000 0.000 0.201 97 G C -0.153 174.763 174.900 0.027 0.000 0.998 97 G CA 0.997 46.127 45.100 0.050 0.000 0.651 97 G HN 2.118 nan 8.290 nan 0.000 0.489 98 D N -0.744 119.635 120.400 -0.035 0.000 2.609 98 D HA 0.732 5.372 4.640 0.000 0.000 0.239 98 D C -0.364 175.749 176.300 -0.312 0.000 1.229 98 D CA 0.006 53.883 54.000 -0.205 0.000 0.808 98 D CB 1.258 41.950 40.800 -0.180 0.000 1.448 98 D HN 1.052 nan 8.370 nan 0.000 0.433 99 A N 0.760 123.225 122.820 -0.593 0.000 2.318 99 A HA 0.587 4.907 4.320 0.000 0.000 0.317 99 A C -0.722 176.641 177.584 -0.369 0.000 1.159 99 A CA -0.868 50.859 52.037 -0.516 0.000 0.799 99 A CB 1.439 19.913 19.000 -0.877 0.000 1.194 99 A HN 0.515 nan 8.150 nan 0.000 0.479 100 V N 4.791 124.574 119.914 -0.219 0.000 2.322 100 V HA 0.161 4.281 4.120 0.000 0.000 0.258 100 V C -0.081 175.935 176.094 -0.130 0.000 1.074 100 V CA -0.167 62.032 62.300 -0.168 0.000 0.909 100 V CB 0.132 31.888 31.823 -0.111 0.000 1.090 100 V HN 0.813 nan 8.190 nan 0.000 0.486 101 M N 4.071 123.584 119.600 -0.145 0.000 2.105 101 M HA 0.384 4.864 4.480 0.000 0.000 0.350 101 M C 0.225 176.497 176.300 -0.047 0.000 1.308 101 M CA 0.157 55.406 55.300 -0.084 0.000 1.108 101 M CB 0.201 32.752 32.600 -0.082 0.000 1.622 101 M HN 0.562 nan 8.290 nan 0.000 0.468 102 E N 2.142 122.324 120.200 -0.031 0.000 2.249 102 E HA 0.309 4.659 4.350 0.000 0.000 0.280 102 E C -0.138 176.453 176.600 -0.015 0.000 1.016 102 E CA -0.635 55.751 56.400 -0.022 0.000 0.830 102 E CB 1.862 31.550 29.700 -0.020 0.000 1.081 102 E HN 0.415 nan 8.360 nan 0.000 0.395 103 R N 1.883 122.376 120.500 -0.011 0.000 2.401 103 R HA 0.196 4.536 4.340 0.000 0.000 0.299 103 R C 0.642 176.934 176.300 -0.014 0.000 1.064 103 R CA 1.174 57.268 56.100 -0.010 0.000 1.000 103 R CB 0.085 30.382 30.300 -0.006 0.000 0.973 103 R HN 0.813 nan 8.270 nan 0.000 0.438 104 G N 2.743 111.533 108.800 -0.018 0.000 2.784 104 G HA2 -0.256 3.704 3.960 0.000 0.000 0.204 104 G HA3 -0.256 3.704 3.960 0.000 0.000 0.204 104 G C -0.185 174.697 174.900 -0.029 0.000 1.300 104 G CA -0.136 44.952 45.100 -0.020 0.000 0.863 104 G HN 0.921 nan 8.290 nan 0.000 0.541 105 A N 1.027 123.829 122.820 -0.029 0.000 2.440 105 A HA 0.634 4.954 4.320 0.000 0.000 0.251 105 A C 0.669 178.209 177.584 -0.073 0.000 1.089 105 A CA 1.450 53.464 52.037 -0.038 0.000 0.779 105 A CB 0.417 19.404 19.000 -0.021 0.000 1.022 105 A HN 1.478 nan 8.150 nan 0.000 0.492 106 T N 1.503 115.987 114.554 -0.116 0.000 2.884 106 T HA 0.400 4.750 4.350 0.000 0.000 0.298 106 T C 0.312 174.780 174.700 -0.385 0.000 0.998 106 T CA 0.158 62.116 62.100 -0.235 0.000 1.124 106 T CB -0.652 68.059 68.868 -0.262 0.000 0.931 106 T HN 1.281 nan 8.240 nan 0.000 0.531 107 C N 4.616 123.667 119.300 -0.414 0.000 2.564 107 C HA 0.911 5.371 4.460 0.000 0.000 0.381 107 C C -1.423 173.136 174.990 -0.719 0.000 1.297 107 C CA -1.113 57.661 59.018 -0.408 0.000 1.846 107 C CB 0.242 27.977 27.740 -0.008 0.000 2.198 107 C HN 0.833 nan 8.230 nan 0.000 0.507 108 Y N 0.123 120.390 120.300 -0.055 0.000 2.457 108 Y HA 0.602 5.153 4.550 0.000 0.000 0.343 108 Y C 0.061 175.757 175.900 -0.340 0.000 0.994 108 Y CA -0.860 57.143 58.100 -0.161 0.000 1.031 108 Y CB 1.859 40.239 38.460 -0.133 0.000 1.246 108 Y HN 0.811 nan 8.280 nan 0.000 0.449 109 V N -0.498 119.277 119.914 -0.231 0.000 2.555 109 V HA 0.866 4.986 4.120 0.000 0.000 0.302 109 V C -0.474 175.486 176.094 -0.223 0.000 1.038 109 V CA -0.507 61.542 62.300 -0.419 0.000 0.887 109 V CB 1.532 33.069 31.823 -0.476 0.000 0.991 109 V HN 0.812 nan 8.190 nan 0.000 0.434 110 T N 2.165 116.597 114.554 -0.204 0.000 2.863 110 T HA 0.461 4.811 4.350 0.000 0.000 0.285 110 T C 0.889 175.632 174.700 0.072 0.000 1.009 110 T CA 0.389 62.439 62.100 -0.083 0.000 0.989 110 T CB 1.863 70.616 68.868 -0.192 0.000 1.004 110 T HN 0.912 nan 8.240 nan 0.000 0.455 111 T N 2.531 117.144 114.554 0.098 0.000 2.985 111 T HA 0.053 4.403 4.350 0.000 0.000 0.266 111 T C 0.580 175.455 174.700 0.293 0.000 1.076 111 T CA 0.235 62.433 62.100 0.164 0.000 1.135 111 T CB -0.299 68.631 68.868 0.104 0.000 0.890 111 T HN 0.673 nan 8.240 nan 0.000 0.480 112 D N 2.637 123.175 120.400 0.230 0.000 2.451 112 D HA 0.045 4.685 4.640 0.000 0.000 0.254 112 D C -1.803 174.599 176.300 0.169 0.000 1.204 112 D CA -1.663 52.462 54.000 0.208 0.000 0.896 112 D CB 1.119 42.058 40.800 0.232 0.000 1.136 112 D HN 0.085 nan 8.370 nan 0.000 0.499 113 P HA 0.059 nan 4.420 nan 0.000 0.242 113 P C 0.508 177.602 177.300 -0.343 0.000 1.197 113 P CA 0.244 63.140 63.100 -0.339 0.000 0.765 113 P CB 0.283 31.905 31.700 -0.129 0.000 0.936 114 A N -1.043 121.661 122.820 -0.193 0.000 2.119 114 A HA -0.038 4.282 4.320 0.000 0.000 0.217 114 A C 1.087 178.409 177.584 -0.436 0.000 1.153 114 A CA 0.755 52.610 52.037 -0.302 0.000 0.692 114 A CB -1.338 17.460 19.000 -0.337 0.000 0.799 114 A HN 0.141 nan 8.150 nan 0.000 0.458 115 F N -0.429 119.378 119.950 -0.238 0.000 2.898 115 F HA 0.409 4.936 4.527 0.000 0.000 0.290 115 F C 1.832 177.471 175.800 -0.269 0.000 1.195 115 F CA 0.117 58.012 58.000 -0.175 0.000 1.387 115 F CB -0.126 38.838 39.000 -0.059 0.000 0.976 115 F HN 0.228 nan 8.300 nan 0.000 0.510 116 A N 0.372 123.028 122.820 -0.273 0.000 1.898 116 A HA -0.137 4.183 4.320 0.000 0.000 0.214 116 A C 2.181 179.705 177.584 -0.101 0.000 1.183 116 A CA 1.881 53.751 52.037 -0.279 0.000 0.622 116 A CB -0.304 18.518 19.000 -0.298 0.000 0.824 116 A HN 0.433 nan 8.150 nan 0.000 0.444 117 D N -0.890 119.456 120.400 -0.091 0.000 2.338 117 D HA 0.050 4.690 4.640 0.000 0.000 0.208 117 D C 0.505 176.787 176.300 -0.029 0.000 0.997 117 D CA 0.430 54.397 54.000 -0.055 0.000 0.880 117 D CB -0.097 40.670 40.800 -0.055 0.000 0.980 117 D HN 0.247 nan 8.370 nan 0.000 0.509 118 K N 0.176 120.569 120.400 -0.013 0.000 2.213 118 K HA 0.619 4.939 4.320 0.000 0.000 0.270 118 K C -0.417 176.266 176.600 0.138 0.000 1.002 118 K CA -0.422 55.896 56.287 0.051 0.000 0.868 118 K CB 2.002 34.523 32.500 0.035 0.000 1.093 118 K HN 0.196 nan 8.250 nan 0.000 0.454 119 G N 1.504 110.383 108.800 0.133 0.000 2.657 119 G HA2 0.287 4.247 3.960 0.000 0.000 0.303 119 G HA3 0.287 4.247 3.960 0.000 0.000 0.303 119 G C -0.621 174.465 174.900 0.310 0.000 1.457 119 G CA -0.577 44.635 45.100 0.185 0.000 0.982 119 G HN 0.518 nan 8.290 nan 0.000 0.583 120 T N -1.406 113.368 114.554 0.366 0.000 2.598 120 T HA 0.511 4.862 4.350 0.000 0.000 0.254 120 T C 1.601 176.512 174.700 0.351 0.000 0.889 120 T CA 0.015 62.330 62.100 0.359 0.000 1.091 120 T CB 1.195 70.188 68.868 0.209 0.000 1.437 120 T HN 0.671 nan 8.240 nan 0.000 0.542 121 K N 0.317 120.827 120.400 0.183 0.000 2.283 121 K HA -0.043 4.278 4.320 0.000 0.000 0.202 121 K C 0.892 177.620 176.600 0.213 0.000 1.048 121 K CA 1.468 57.830 56.287 0.125 0.000 0.948 121 K CB -0.214 32.304 32.500 0.030 0.000 0.742 121 K HN 0.387 nan 8.250 nan 0.000 0.458 122 D N 0.683 121.219 120.400 0.226 0.000 2.277 122 D HA 0.030 4.670 4.640 0.000 0.000 0.209 122 D C 0.031 176.505 176.300 0.291 0.000 0.970 122 D CA 0.745 54.882 54.000 0.228 0.000 0.874 122 D CB 0.491 41.414 40.800 0.206 0.000 0.982 122 D HN 0.125 nan 8.370 nan 0.000 0.504 123 K N 0.397 120.964 120.400 0.279 0.000 2.652 123 K HA 0.264 4.584 4.320 0.000 0.000 0.249 123 K C -1.525 175.202 176.600 0.212 0.000 0.986 123 K CA -0.459 55.912 56.287 0.140 0.000 0.867 123 K CB 1.045 33.527 32.500 -0.030 0.000 1.201 123 K HN -0.136 nan 8.250 nan 0.000 0.450 124 F N 1.223 121.206 119.950 0.056 0.000 2.664 124 F HA 0.581 5.108 4.527 0.000 0.000 0.329 124 F C -1.489 174.359 175.800 0.081 0.000 1.090 124 F CA -1.332 56.711 58.000 0.073 0.000 0.978 124 F CB 0.592 39.708 39.000 0.192 0.000 1.378 124 F HN 0.321 nan 8.300 nan 0.000 0.495 125 Y N 1.818 122.182 120.300 0.106 0.000 2.387 125 Y HA 0.771 5.321 4.550 0.000 0.000 0.336 125 Y C -1.314 174.641 175.900 0.092 0.000 1.067 125 Y CA -2.048 56.071 58.100 0.031 0.000 1.114 125 Y CB 1.310 39.812 38.460 0.070 0.000 1.208 125 Y HN 0.609 nan 8.280 nan 0.000 0.458 126 I N 5.083 125.314 120.570 -0.565 0.000 2.447 126 I HA 0.199 4.369 4.170 0.000 0.000 0.287 126 I C -0.926 174.717 176.117 -0.790 0.000 1.023 126 I CA -0.872 60.117 61.300 -0.518 0.000 1.083 126 I CB 1.816 39.708 38.000 -0.181 0.000 1.245 126 I HN 0.645 nan 8.210 nan 0.000 0.434 127 D N 4.797 124.783 120.400 -0.690 0.000 3.038 127 D HA 0.006 4.646 4.640 0.000 0.000 0.243 127 D C -0.463 175.809 176.300 -0.047 0.000 1.245 127 D CA -0.065 53.702 54.000 -0.388 0.000 0.871 127 D CB -0.125 40.591 40.800 -0.140 0.000 1.089 127 D HN 0.274 nan 8.370 nan 0.000 0.464 128 Y N 0.891 121.102 120.300 -0.148 0.000 2.387 128 Y HA 0.181 4.731 4.550 0.000 0.000 0.330 128 Y C 1.398 177.283 175.900 -0.026 0.000 1.133 128 Y CA -0.760 57.298 58.100 -0.070 0.000 1.152 128 Y CB 1.536 39.957 38.460 -0.065 0.000 1.215 128 Y HN -0.140 nan 8.280 nan 0.000 0.466 129 Q N 2.278 121.671 119.800 -0.679 0.000 2.030 129 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 129 Q C -0.262 175.616 176.000 -0.204 0.000 0.986 129 Q CA 1.831 57.385 55.803 -0.415 0.000 0.843 129 Q CB -0.182 28.261 28.738 -0.492 0.000 0.904 129 Q HN 0.762 nan 8.270 nan 0.000 0.420 130 N N -0.364 118.236 118.700 -0.167 0.000 2.697 130 N HA 0.092 4.833 4.740 0.000 0.000 0.253 130 N C 0.719 176.416 175.510 0.311 0.000 1.604 130 N CA -0.018 53.086 53.050 0.089 0.000 0.772 130 N CB 0.083 38.591 38.487 0.036 0.000 1.267 130 N HN 0.136 nan 8.380 nan 0.000 0.510 131 L N -2.196 119.246 121.223 0.366 0.000 2.217 131 L HA 0.203 4.543 4.340 0.000 0.000 0.211 131 L C 1.555 178.498 176.870 0.121 0.000 1.107 131 L CA 0.888 55.861 54.840 0.222 0.000 0.783 131 L CB -0.351 41.780 42.059 0.120 0.000 0.919 131 L HN 0.021 nan 8.230 nan 0.000 0.442 132 S N 0.321 116.094 115.700 0.122 0.000 2.447 132 S HA -0.028 4.442 4.470 0.000 0.000 0.233 132 S C 1.681 176.355 174.600 0.124 0.000 1.006 132 S CA 1.143 59.423 58.200 0.134 0.000 0.957 132 S CB -0.175 63.096 63.200 0.120 0.000 0.773 132 S HN 0.501 nan 8.310 nan 0.000 0.507 133 K N 0.407 120.864 120.400 0.095 0.000 2.404 133 K HA 0.215 4.535 4.320 0.000 0.000 0.194 133 K C 1.076 177.721 176.600 0.076 0.000 1.023 133 K CA 0.111 56.437 56.287 0.064 0.000 1.094 133 K CB 0.420 32.951 32.500 0.051 0.000 0.841 133 K HN 0.151 nan 8.250 nan 0.000 0.523 134 V N 0.767 120.736 119.914 0.090 0.000 2.690 134 V HA -0.018 4.102 4.120 0.000 0.000 0.240 134 V C 0.889 177.011 176.094 0.048 0.000 1.078 134 V CA 0.213 62.549 62.300 0.061 0.000 1.102 134 V CB 0.700 32.541 31.823 0.031 0.000 0.800 134 V HN 0.098 nan 8.190 nan 0.000 0.479 135 V N 0.324 120.270 119.914 0.055 0.000 2.785 135 V HA 0.572 4.692 4.120 0.000 0.000 0.300 135 V C -0.206 175.940 176.094 0.086 0.000 1.062 135 V CA -0.678 61.645 62.300 0.039 0.000 1.029 135 V CB 0.922 32.743 31.823 -0.004 0.000 1.024 135 V HN 0.441 nan 8.190 nan 0.000 0.477 136 R N 2.305 122.829 120.500 0.040 0.000 2.892 136 R HA 0.546 4.886 4.340 0.000 0.000 0.265 136 R C -2.860 173.418 176.300 -0.038 0.000 1.025 136 R CA -2.165 53.983 56.100 0.081 0.000 0.982 136 R CB 1.305 31.638 30.300 0.056 0.000 1.185 136 R HN 0.451 nan 8.270 nan 0.000 0.484 137 P HA 0.060 nan 4.420 nan 0.000 0.257 137 P C 0.175 177.413 177.300 -0.104 0.000 1.269 137 P CA 0.784 63.818 63.100 -0.110 0.000 1.122 137 P CB 0.140 31.813 31.700 -0.044 0.000 1.285 138 G N 2.109 110.814 108.800 -0.159 0.000 2.321 138 G HA2 -0.139 3.821 3.960 0.000 0.000 0.174 138 G HA3 -0.139 3.821 3.960 0.000 0.000 0.174 138 G C -0.027 174.691 174.900 -0.304 0.000 1.008 138 G CA -0.617 44.363 45.100 -0.200 0.000 0.739 138 G HN 0.472 nan 8.290 nan 0.000 0.502 139 N N -0.623 117.913 118.700 -0.273 0.000 2.477 139 N HA 0.680 5.420 4.740 0.000 0.000 0.284 139 N C -1.003 174.284 175.510 -0.371 0.000 1.182 139 N CA -0.663 52.221 53.050 -0.278 0.000 0.949 139 N CB 0.917 39.348 38.487 -0.092 0.000 1.204 139 N HN 0.118 nan 8.380 nan 0.000 0.526 140 Y N 0.534 120.781 120.300 -0.090 0.000 2.323 140 Y HA 0.456 5.006 4.550 0.000 0.000 0.331 140 Y C -0.104 175.665 175.900 -0.220 0.000 1.092 140 Y CA -0.516 57.443 58.100 -0.235 0.000 1.150 140 Y CB 0.800 39.005 38.460 -0.425 0.000 1.200 140 Y HN 0.197 nan 8.280 nan 0.000 0.472 141 I N 4.145 124.658 120.570 -0.095 0.000 2.382 141 I HA 0.221 4.391 4.170 0.000 0.000 0.285 141 I C -1.280 174.794 176.117 -0.072 0.000 1.007 141 I CA -0.844 60.440 61.300 -0.027 0.000 1.142 141 I CB 0.739 38.737 38.000 -0.003 0.000 1.289 141 I HN 0.490 nan 8.210 nan 0.000 0.453 142 Y N 6.696 127.038 120.300 0.069 0.000 2.477 142 Y HA 0.382 4.932 4.550 0.000 0.000 0.349 142 Y C 0.298 176.238 175.900 0.067 0.000 0.977 142 Y CA -0.597 57.536 58.100 0.056 0.000 1.214 142 Y CB 0.405 38.885 38.460 0.032 0.000 1.124 142 Y HN 0.288 nan 8.280 nan 0.000 0.521 143 I N 2.987 123.665 120.570 0.180 0.000 2.437 143 I HA 0.159 4.329 4.170 0.000 0.000 0.298 143 I C 0.184 176.387 176.117 0.143 0.000 0.984 143 I CA -0.782 60.619 61.300 0.168 0.000 1.214 143 I CB 1.380 39.483 38.000 0.172 0.000 1.365 143 I HN 0.631 nan 8.210 nan 0.000 0.469 144 D N 4.554 125.040 120.400 0.144 0.000 2.990 144 D HA -0.207 4.434 4.640 0.000 0.000 0.245 144 D C -0.087 176.275 176.300 0.103 0.000 1.120 144 D CA 0.589 54.669 54.000 0.134 0.000 0.838 144 D CB -0.817 40.081 40.800 0.163 0.000 1.000 144 D HN 0.721 nan 8.370 nan 0.000 0.420 145 D N 0.196 120.662 120.400 0.109 0.000 2.701 145 D HA -0.158 4.483 4.640 0.000 0.000 0.235 145 D C 1.426 177.761 176.300 0.060 0.000 1.155 145 D CA 2.704 56.752 54.000 0.081 0.000 0.649 145 D CB -1.298 39.541 40.800 0.065 0.000 1.050 145 D HN 1.086 nan 8.370 nan 0.000 0.425 146 G N -1.284 107.581 108.800 0.109 0.000 2.253 146 G HA2 -0.416 3.544 3.960 0.000 0.000 0.251 146 G HA3 -0.416 3.544 3.960 0.000 0.000 0.251 146 G C 1.303 176.255 174.900 0.086 0.000 0.998 146 G CA 0.341 45.537 45.100 0.159 0.000 0.621 146 G HN 0.511 nan 8.290 nan 0.000 0.524 147 I N -0.053 120.506 120.570 -0.019 0.000 2.179 147 I HA 0.046 4.216 4.170 0.000 0.000 0.242 147 I C 1.424 177.437 176.117 -0.173 0.000 1.088 147 I CA 0.940 62.138 61.300 -0.170 0.000 1.357 147 I CB -0.111 37.658 38.000 -0.385 0.000 1.051 147 I HN 0.254 nan 8.210 nan 0.000 0.409 148 L N 1.775 122.951 121.223 -0.079 0.000 2.264 148 L HA 0.471 4.811 4.340 0.000 0.000 0.289 148 L C -0.582 176.296 176.870 0.012 0.000 1.044 148 L CA 0.118 54.959 54.840 0.001 0.000 0.807 148 L CB 0.652 42.770 42.059 0.098 0.000 1.192 148 L HN -0.031 nan 8.230 nan 0.000 0.425 149 I N 6.284 126.839 120.570 -0.026 0.000 2.406 149 I HA 0.376 4.546 4.170 0.000 0.000 0.290 149 I C -0.833 175.265 176.117 -0.032 0.000 0.999 149 I CA -0.540 60.704 61.300 -0.092 0.000 1.124 149 I CB 1.608 39.492 38.000 -0.193 0.000 1.289 149 I HN 0.485 nan 8.210 nan 0.000 0.441 150 L N 5.963 127.169 121.223 -0.030 0.000 2.334 150 L HA 0.551 4.891 4.340 0.000 0.000 0.273 150 L C -0.391 176.457 176.870 -0.037 0.000 1.013 150 L CA -0.584 54.249 54.840 -0.012 0.000 0.816 150 L CB 1.786 43.852 42.059 0.011 0.000 1.278 150 L HN 0.547 nan 8.230 nan 0.000 0.431 151 Q N 1.356 121.111 119.800 -0.075 0.000 2.333 151 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 151 Q C -1.322 174.572 176.000 -0.178 0.000 1.012 151 Q CA -0.771 54.923 55.803 -0.180 0.000 0.824 151 Q CB 2.407 31.019 28.738 -0.211 0.000 1.290 151 Q HN 0.467 nan 8.270 nan 0.000 0.449 152 V N 4.647 124.436 119.914 -0.208 0.000 2.479 152 V HA -0.037 4.083 4.120 0.000 0.000 0.281 152 V C 0.636 176.617 176.094 -0.189 0.000 1.031 152 V CA 0.217 62.399 62.300 -0.196 0.000 1.038 152 V CB 1.091 32.786 31.823 -0.213 0.000 0.981 152 V HN 0.898 nan 8.190 nan 0.000 0.478 153 Q N 3.050 122.754 119.800 -0.161 0.000 2.084 153 Q HA 0.127 4.467 4.340 0.000 0.000 0.194 153 Q C 0.820 176.746 176.000 -0.124 0.000 0.969 153 Q CA 1.157 56.885 55.803 -0.124 0.000 0.829 153 Q CB 0.366 29.050 28.738 -0.090 0.000 0.904 153 Q HN 1.006 nan 8.270 nan 0.000 0.464 154 S N -1.311 114.304 115.700 -0.141 0.000 2.588 154 S HA 0.410 4.880 4.470 0.000 0.000 0.269 154 S C -1.243 173.243 174.600 -0.189 0.000 1.157 154 S CA -1.082 57.040 58.200 -0.129 0.000 0.824 154 S CB 0.823 64.007 63.200 -0.027 0.000 1.126 154 S HN 0.192 nan 8.310 nan 0.000 0.464 155 H N 1.063 120.130 119.070 -0.004 0.000 2.620 155 H HA 0.379 4.935 4.556 0.000 0.000 0.313 155 H C 0.613 175.942 175.328 0.002 0.000 1.075 155 H CA -0.105 55.942 56.048 -0.001 0.000 1.397 155 H CB 1.274 31.033 29.762 -0.005 0.000 1.446 155 H HN 0.782 nan 8.280 nan 0.000 0.493 156 E N 1.480 121.741 120.200 0.102 0.000 2.057 156 E HA -0.065 4.285 4.350 0.000 0.000 0.190 156 E C 0.374 177.000 176.600 0.044 0.000 0.969 156 E CA 0.736 57.167 56.400 0.051 0.000 0.812 156 E CB 0.580 30.287 29.700 0.012 0.000 0.777 156 E HN 0.729 nan 8.360 nan 0.000 0.455 157 D N -1.099 119.331 120.400 0.050 0.000 3.719 157 D HA 0.037 4.677 4.640 0.000 0.000 0.236 157 D C 1.031 177.355 176.300 0.040 0.000 1.496 157 D CA -0.385 53.635 54.000 0.033 0.000 1.057 157 D CB 0.149 40.957 40.800 0.014 0.000 1.296 157 D HN -0.090 nan 8.370 nan 0.000 0.627 158 E N -0.700 119.515 120.200 0.026 0.000 2.251 158 E HA 0.048 4.398 4.350 0.000 0.000 0.194 158 E C 1.245 177.870 176.600 0.041 0.000 0.964 158 E CA 0.359 56.772 56.400 0.020 0.000 0.868 158 E CB 0.497 30.202 29.700 0.008 0.000 0.828 158 E HN 0.288 nan 8.360 nan 0.000 0.481 159 Q N -0.088 119.737 119.800 0.043 0.000 2.159 159 Q HA 0.162 4.502 4.340 0.000 0.000 0.217 159 Q C -0.910 175.112 176.000 0.036 0.000 0.818 159 Q CA 0.078 55.910 55.803 0.049 0.000 1.008 159 Q CB 1.951 30.722 28.738 0.055 0.000 1.148 159 Q HN -0.025 nan 8.270 nan 0.000 0.491 160 T N 0.709 115.280 114.554 0.029 0.000 2.886 160 T HA 0.579 4.929 4.350 0.000 0.000 0.292 160 T C -0.711 174.002 174.700 0.023 0.000 1.012 160 T CA -0.487 61.612 62.100 -0.002 0.000 0.982 160 T CB 1.561 70.403 68.868 -0.043 0.000 1.018 160 T HN 0.012 nan 8.240 nan 0.000 0.451 161 L N 1.794 123.015 121.223 -0.004 0.000 2.342 161 L HA 0.607 4.947 4.340 0.000 0.000 0.271 161 L C 0.189 177.061 176.870 0.004 0.000 1.008 161 L CA -0.954 53.867 54.840 -0.032 0.000 0.818 161 L CB 1.955 43.965 42.059 -0.082 0.000 1.296 161 L HN 0.597 nan 8.230 nan 0.000 0.427 162 E N 1.182 121.373 120.200 -0.015 0.000 2.146 162 E HA 0.450 4.800 4.350 0.000 0.000 0.282 162 E C -1.601 174.925 176.600 -0.124 0.000 0.989 162 E CA -0.502 55.899 56.400 0.002 0.000 0.799 162 E CB 1.158 30.897 29.700 0.065 0.000 1.088 162 E HN 0.585 nan 8.360 nan 0.000 0.397 163 C N 3.105 122.291 119.300 -0.191 0.000 2.563 163 C HA 0.515 4.975 4.460 0.000 0.000 0.314 163 C C -0.307 174.579 174.990 -0.174 0.000 1.199 163 C CA -0.673 58.247 59.018 -0.164 0.000 1.564 163 C CB 1.715 29.379 27.740 -0.125 0.000 2.173 163 C HN 0.682 nan 8.230 nan 0.000 0.485 164 T N 2.251 116.732 114.554 -0.122 0.000 2.771 164 T HA 0.409 4.759 4.350 0.000 0.000 0.281 164 T C -0.080 174.587 174.700 -0.055 0.000 0.982 164 T CA -0.307 61.735 62.100 -0.096 0.000 0.978 164 T CB 1.001 69.820 68.868 -0.081 0.000 0.930 164 T HN 0.466 nan 8.240 nan 0.000 0.447 165 V N 4.343 124.233 119.914 -0.041 0.000 2.521 165 V HA 0.123 4.243 4.120 0.000 0.000 0.286 165 V C 1.845 177.933 176.094 -0.009 0.000 1.034 165 V CA 0.104 62.397 62.300 -0.011 0.000 1.045 165 V CB 0.457 32.278 31.823 -0.004 0.000 0.974 165 V HN 1.156 nan 8.190 nan 0.000 0.480 166 T N 1.069 115.623 114.554 0.001 0.000 3.035 166 T HA 0.071 4.421 4.350 0.000 0.000 0.259 166 T C 0.514 175.213 174.700 -0.002 0.000 1.078 166 T CA 0.483 62.586 62.100 0.004 0.000 1.132 166 T CB -0.199 68.678 68.868 0.015 0.000 0.900 166 T HN 0.784 nan 8.240 nan 0.000 0.480 167 N N -0.111 118.589 118.700 0.000 0.000 2.277 167 N HA 0.450 5.190 4.740 0.000 0.000 0.286 167 N C -1.644 173.879 175.510 0.021 0.000 1.140 167 N CA -0.823 52.229 53.050 0.003 0.000 0.799 167 N CB 1.676 40.157 38.487 -0.009 0.000 1.596 167 N HN -0.081 nan 8.380 nan 0.000 0.473 168 S N 0.795 116.507 115.700 0.021 0.000 2.455 168 S HA 0.196 4.666 4.470 0.000 0.000 0.278 168 S C -0.928 173.722 174.600 0.084 0.000 1.216 168 S CA 0.011 58.226 58.200 0.026 0.000 1.055 168 S CB -0.741 62.460 63.200 0.002 0.000 0.939 168 S HN 0.709 nan 8.310 nan 0.000 0.494 169 H N 1.235 120.267 119.070 -0.063 0.000 3.086 169 H HA 0.330 4.886 4.556 0.000 0.000 0.353 169 H C -1.022 174.242 175.328 -0.107 0.000 1.134 169 H CA -0.366 55.638 56.048 -0.073 0.000 1.248 169 H CB 0.906 30.634 29.762 -0.056 0.000 1.878 169 H HN 0.448 nan 8.280 nan 0.000 0.527 170 T N 6.386 120.548 114.554 -0.654 0.000 2.780 170 T HA 0.431 4.782 4.350 0.000 0.000 0.294 170 T C 0.428 174.710 174.700 -0.696 0.000 0.949 170 T CA -0.495 61.278 62.100 -0.546 0.000 1.074 170 T CB -0.221 68.426 68.868 -0.368 0.000 0.910 170 T HN 0.495 nan 8.240 nan 0.000 0.501 171 I N -0.146 120.121 120.570 -0.506 0.000 2.493 171 I HA 0.720 4.891 4.170 0.000 0.000 0.298 171 I C 0.151 176.020 176.117 -0.413 0.000 0.998 171 I CA -0.807 60.256 61.300 -0.396 0.000 1.137 171 I CB 1.846 39.643 38.000 -0.339 0.000 1.310 171 I HN 0.356 nan 8.210 nan 0.000 0.445 172 S N 2.561 118.146 115.700 -0.193 0.000 2.694 172 S HA 0.274 4.744 4.470 0.000 0.000 0.278 172 S C -0.479 174.197 174.600 0.126 0.000 1.152 172 S CA -0.553 57.598 58.200 -0.082 0.000 1.010 172 S CB 0.590 63.778 63.200 -0.021 0.000 1.104 172 S HN 0.688 nan 8.310 nan 0.000 0.547 173 D N 1.559 122.108 120.400 0.249 0.000 2.423 173 D HA 0.144 4.784 4.640 0.000 0.000 0.238 173 D C 0.224 176.707 176.300 0.305 0.000 1.142 173 D CA 0.393 54.617 54.000 0.374 0.000 0.884 173 D CB 0.145 41.075 40.800 0.216 0.000 1.199 173 D HN 0.543 nan 8.370 nan 0.000 0.438 174 R N -0.089 120.568 120.500 0.261 0.000 2.879 174 R HA -0.284 4.056 4.340 0.000 0.000 0.241 174 R C -0.845 175.593 176.300 0.229 0.000 0.845 174 R CA 0.408 56.628 56.100 0.200 0.000 0.599 174 R CB -1.268 29.111 30.300 0.131 0.000 1.213 174 R HN 0.122 nan 8.270 nan 0.000 0.510 175 R N 1.233 121.876 120.500 0.238 0.000 2.459 175 R HA 0.413 4.753 4.340 0.000 0.000 0.281 175 R C 0.676 177.074 176.300 0.164 0.000 1.050 175 R CA 0.091 56.316 56.100 0.207 0.000 1.055 175 R CB 1.346 31.755 30.300 0.182 0.000 1.045 175 R HN 0.545 nan 8.270 nan 0.000 0.495 176 G N 0.724 109.615 108.800 0.153 0.000 2.406 176 G HA2 0.352 4.312 3.960 0.000 0.000 0.251 176 G HA3 0.352 4.312 3.960 0.000 0.000 0.251 176 G C -1.038 173.940 174.900 0.130 0.000 1.271 176 G CA -0.281 44.897 45.100 0.130 0.000 0.859 176 G HN 0.415 nan 8.290 nan 0.000 0.540 177 V N 3.813 123.786 119.914 0.099 0.000 2.444 177 V HA 0.478 4.598 4.120 0.000 0.000 0.294 177 V C -0.618 175.513 176.094 0.062 0.000 1.022 177 V CA -1.212 61.148 62.300 0.101 0.000 0.850 177 V CB 1.282 33.162 31.823 0.095 0.000 0.992 177 V HN 0.750 nan 8.190 nan 0.000 0.426 178 N N 6.579 125.344 118.700 0.108 0.000 2.399 178 N HA 0.477 5.217 4.740 0.000 0.000 0.295 178 N C -1.444 174.116 175.510 0.084 0.000 1.048 178 N CA -0.634 52.455 53.050 0.065 0.000 0.886 178 N CB 2.091 40.608 38.487 0.050 0.000 1.185 178 N HN 0.458 nan 8.380 nan 0.000 0.487 179 L N 4.094 125.318 121.223 0.003 0.000 2.384 179 L HA 0.425 4.765 4.340 0.000 0.000 0.261 179 L C -2.339 174.528 176.870 -0.005 0.000 1.024 179 L CA -1.528 53.323 54.840 0.020 0.000 0.899 179 L CB 0.712 42.725 42.059 -0.076 0.000 1.243 179 L HN 0.232 nan 8.230 nan 0.000 0.449 180 P HA 0.386 nan 4.420 nan 0.000 0.279 180 P C 0.693 177.986 177.300 -0.011 0.000 1.239 180 P CA 0.029 63.106 63.100 -0.038 0.000 0.789 180 P CB 1.187 32.807 31.700 -0.134 0.000 0.933 181 G N 1.288 110.066 108.800 -0.036 0.000 2.198 181 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 181 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 181 G C 0.556 175.437 174.900 -0.032 0.000 1.042 181 G CA 0.129 45.196 45.100 -0.056 0.000 0.791 181 G HN 0.590 nan 8.290 nan 0.000 0.502 182 C N -1.207 118.078 119.300 -0.025 0.000 3.294 182 C HA 0.436 4.897 4.460 0.000 0.000 0.441 182 C C 0.889 175.873 174.990 -0.010 0.000 1.364 182 C CA 0.583 59.592 59.018 -0.015 0.000 2.059 182 C CB 0.009 27.738 27.740 -0.019 0.000 2.925 182 C HN 1.005 nan 8.230 nan 0.000 0.633 183 D N 1.056 121.450 120.400 -0.010 0.000 3.437 183 D HA -0.139 4.501 4.640 0.000 0.000 0.243 183 D C -0.111 176.203 176.300 0.023 0.000 1.104 183 D CA 0.605 54.611 54.000 0.010 0.000 1.009 183 D CB -0.624 40.182 40.800 0.010 0.000 0.937 183 D HN 0.453 nan 8.370 nan 0.000 0.417 184 V N 0.511 120.432 119.914 0.013 0.000 2.540 184 V HA 0.238 4.358 4.120 0.000 0.000 0.297 184 V C 0.901 177.066 176.094 0.118 0.000 1.024 184 V CA -0.238 62.085 62.300 0.037 0.000 1.105 184 V CB 1.407 33.192 31.823 -0.063 0.000 0.938 184 V HN 0.408 nan 8.190 nan 0.000 0.482 185 D N 4.913 125.435 120.400 0.203 0.000 2.498 185 D HA 0.446 5.086 4.640 0.000 0.000 0.229 185 D C -0.498 175.870 176.300 0.113 0.000 1.188 185 D CA 0.405 54.485 54.000 0.134 0.000 1.028 185 D CB -0.356 40.507 40.800 0.104 0.000 1.087 185 D HN 0.675 nan 8.370 nan 0.000 0.510 186 L N 3.854 125.128 121.223 0.085 0.000 2.401 186 L HA 0.500 4.840 4.340 0.000 0.000 0.266 186 L C -1.974 174.915 176.870 0.031 0.000 0.991 186 L CA -1.929 52.942 54.840 0.053 0.000 0.818 186 L CB 2.279 44.379 42.059 0.067 0.000 1.321 186 L HN 0.198 nan 8.230 nan 0.000 0.413 187 P HA 0.102 nan 4.420 nan 0.000 0.268 187 P C 0.204 177.522 177.300 0.031 0.000 1.205 187 P CA -0.292 62.820 63.100 0.021 0.000 0.771 187 P CB 1.384 33.092 31.700 0.013 0.000 0.858 188 A N 3.094 125.936 122.820 0.036 0.000 1.902 188 A HA -0.019 4.301 4.320 0.000 0.000 0.217 188 A C 1.003 178.615 177.584 0.046 0.000 1.181 188 A CA 1.469 53.534 52.037 0.046 0.000 0.623 188 A CB -0.417 18.609 19.000 0.043 0.000 0.818 188 A HN 0.471 nan 8.150 nan 0.000 0.443 189 V N 0.333 120.269 119.914 0.037 0.000 2.623 189 V HA 0.575 4.695 4.120 0.000 0.000 0.304 189 V C -0.311 175.801 176.094 0.029 0.000 1.054 189 V CA -0.030 62.291 62.300 0.035 0.000 0.882 189 V CB 2.088 33.930 31.823 0.032 0.000 1.002 189 V HN 0.665 nan 8.190 nan 0.000 0.424 190 S N 5.175 120.894 115.700 0.032 0.000 2.759 190 S HA 0.802 5.273 4.470 0.000 0.000 0.310 190 S C 1.184 175.804 174.600 0.034 0.000 1.123 190 S CA -0.066 58.151 58.200 0.028 0.000 0.959 190 S CB 1.795 65.010 63.200 0.025 0.000 1.172 190 S HN 1.519 nan 8.310 nan 0.000 0.539 191 A N 0.698 123.538 122.820 0.033 0.000 1.969 191 A HA -0.009 4.311 4.320 0.000 0.000 0.218 191 A C 2.032 179.651 177.584 0.059 0.000 1.169 191 A CA 1.250 53.312 52.037 0.041 0.000 0.635 191 A CB -0.801 18.219 19.000 0.035 0.000 0.810 191 A HN 0.833 nan 8.150 nan 0.000 0.445 192 K N -0.348 120.088 120.400 0.060 0.000 2.097 192 K HA -0.111 4.210 4.320 0.000 0.000 0.205 192 K C 1.206 177.858 176.600 0.087 0.000 1.050 192 K CA 1.372 57.706 56.287 0.079 0.000 0.938 192 K CB -0.164 32.375 32.500 0.065 0.000 0.718 192 K HN 0.406 nan 8.250 nan 0.000 0.442 193 D N 0.275 120.714 120.400 0.064 0.000 2.183 193 D HA -0.092 4.548 4.640 0.000 0.000 0.203 193 D C 1.871 178.198 176.300 0.046 0.000 0.969 193 D CA 0.849 54.881 54.000 0.053 0.000 0.842 193 D CB -0.003 40.824 40.800 0.045 0.000 0.957 193 D HN 0.099 nan 8.370 nan 0.000 0.484 194 R N 0.489 121.019 120.500 0.050 0.000 2.090 194 R HA -0.033 4.307 4.340 0.000 0.000 0.228 194 R C 2.116 178.452 176.300 0.060 0.000 1.110 194 R CA 0.479 56.605 56.100 0.043 0.000 0.973 194 R CB 0.078 30.400 30.300 0.037 0.000 0.869 194 R HN 0.002 nan 8.270 nan 0.000 0.440 195 V N 1.076 121.045 119.914 0.092 0.000 2.548 195 V HA -0.195 3.926 4.120 0.000 0.000 0.249 195 V C 1.485 177.706 176.094 0.212 0.000 1.055 195 V CA 1.671 64.047 62.300 0.127 0.000 1.065 195 V CB -0.343 31.569 31.823 0.148 0.000 0.681 195 V HN 0.281 nan 8.190 nan 0.000 0.462 196 D N 0.352 120.873 120.400 0.201 0.000 2.097 196 D HA -0.126 4.514 4.640 0.000 0.000 0.195 196 D C 2.121 178.412 176.300 -0.016 0.000 0.989 196 D CA 1.303 55.373 54.000 0.117 0.000 0.827 196 D CB -0.192 40.587 40.800 -0.034 0.000 0.966 196 D HN 0.331 nan 8.370 nan 0.000 0.456 197 L N 0.211 121.424 121.223 -0.017 0.000 2.093 197 L HA -0.166 4.175 4.340 0.000 0.000 0.208 197 L C 2.490 179.361 176.870 0.002 0.000 1.085 197 L CA 0.761 55.578 54.840 -0.039 0.000 0.755 197 L CB -0.217 41.826 42.059 -0.027 0.000 0.904 197 L HN -0.029 nan 8.230 nan 0.000 0.435 198 Q N -0.146 119.682 119.800 0.046 0.000 2.084 198 Q HA -0.251 4.090 4.340 0.000 0.000 0.202 198 Q C 2.025 178.066 176.000 0.069 0.000 0.978 198 Q CA 1.863 57.694 55.803 0.046 0.000 0.844 198 Q CB -0.317 28.452 28.738 0.052 0.000 0.898 198 Q HN 0.431 nan 8.270 nan 0.000 0.426 199 F N -0.394 119.544 119.950 -0.020 0.000 2.171 199 F HA 0.015 4.542 4.527 0.000 0.000 0.300 199 F C 1.816 177.613 175.800 -0.004 0.000 1.090 199 F CA 1.699 59.708 58.000 0.015 0.000 1.293 199 F CB -0.561 38.527 39.000 0.147 0.000 1.013 199 F HN 0.161 nan 8.300 nan 0.000 0.486 200 G N -0.173 108.626 108.800 -0.002 0.000 2.422 200 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 200 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 200 G C 1.672 176.486 174.900 -0.143 0.000 1.146 200 G CA 1.177 46.208 45.100 -0.115 0.000 0.769 200 G HN 0.329 nan 8.290 nan 0.000 0.547 201 V N 0.673 120.523 119.914 -0.106 0.000 2.358 201 V HA -0.132 3.988 4.120 0.000 0.000 0.246 201 V C 2.593 178.616 176.094 -0.118 0.000 1.047 201 V CA 2.072 64.317 62.300 -0.092 0.000 1.035 201 V CB -0.560 31.230 31.823 -0.057 0.000 0.658 201 V HN 0.434 nan 8.190 nan 0.000 0.452 202 E N -0.201 119.908 120.200 -0.153 0.000 2.110 202 E HA -0.213 4.138 4.350 0.000 0.000 0.193 202 E C 2.347 178.811 176.600 -0.226 0.000 0.988 202 E CA 1.096 57.393 56.400 -0.172 0.000 0.804 202 E CB -0.086 29.510 29.700 -0.174 0.000 0.745 202 E HN 0.533 nan 8.360 nan 0.000 0.458 203 Q N -0.867 118.730 119.800 -0.339 0.000 2.302 203 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 203 Q C 1.023 176.921 176.000 -0.171 0.000 0.936 203 Q CA 0.953 56.576 55.803 -0.301 0.000 0.886 203 Q CB 0.802 29.272 28.738 -0.446 0.000 0.986 203 Q HN 0.355 nan 8.270 nan 0.000 0.487 204 G N 1.644 110.354 108.800 -0.150 0.000 2.414 204 G HA2 -0.201 3.759 3.960 0.000 0.000 0.256 204 G HA3 -0.201 3.759 3.960 0.000 0.000 0.256 204 G C 0.172 175.020 174.900 -0.086 0.000 1.128 204 G CA 0.175 45.215 45.100 -0.100 0.000 0.944 204 G HN 0.285 nan 8.290 nan 0.000 0.500 205 V N -2.172 117.685 119.914 -0.095 0.000 2.811 205 V HA 0.448 4.569 4.120 0.000 0.000 0.302 205 V C 1.217 177.258 176.094 -0.088 0.000 1.063 205 V CA 0.440 62.688 62.300 -0.088 0.000 1.088 205 V CB 1.255 33.016 31.823 -0.103 0.000 0.982 205 V HN 0.225 nan 8.190 nan 0.000 0.485 206 D N 3.246 123.595 120.400 -0.086 0.000 2.234 206 D HA 0.086 4.726 4.640 0.000 0.000 0.205 206 D C 0.697 176.942 176.300 -0.092 0.000 0.962 206 D CA 1.737 55.694 54.000 -0.072 0.000 0.855 206 D CB 0.275 41.044 40.800 -0.051 0.000 0.951 206 D HN 0.840 nan 8.370 nan 0.000 0.500 207 M N -1.014 118.489 119.600 -0.160 0.000 2.682 207 M HA 0.421 4.901 4.480 0.000 0.000 0.272 207 M C -1.923 174.186 176.300 -0.318 0.000 1.232 207 M CA -0.893 54.285 55.300 -0.204 0.000 0.849 207 M CB 2.695 35.174 32.600 -0.202 0.000 1.695 207 M HN -0.410 nan 8.290 nan 0.000 0.481 208 I N 2.260 122.685 120.570 -0.242 0.000 2.433 208 I HA 0.415 4.586 4.170 0.000 0.000 0.292 208 I C -1.312 174.758 176.117 -0.078 0.000 1.001 208 I CA -0.440 60.734 61.300 -0.210 0.000 1.119 208 I CB 1.510 39.456 38.000 -0.091 0.000 1.289 208 I HN 0.645 nan 8.210 nan 0.000 0.438 209 F N 4.431 124.381 119.950 -0.000 0.000 2.395 209 F HA 0.432 4.960 4.527 0.000 0.000 0.347 209 F C 1.022 176.832 175.800 0.016 0.000 1.157 209 F CA -1.318 56.689 58.000 0.012 0.000 1.272 209 F CB 0.029 39.045 39.000 0.027 0.000 1.607 209 F HN 0.463 nan 8.300 nan 0.000 0.571 210 A N 1.402 124.331 122.820 0.182 0.000 2.491 210 A HA 0.416 4.736 4.320 0.000 0.000 0.261 210 A C 0.645 178.301 177.584 0.121 0.000 1.101 210 A CA -0.041 52.068 52.037 0.119 0.000 0.772 210 A CB -0.126 18.923 19.000 0.083 0.000 1.043 210 A HN 0.456 nan 8.150 nan 0.000 0.501 211 S N 1.402 117.190 115.700 0.146 0.000 2.584 211 S HA 0.503 4.973 4.470 0.000 0.000 0.273 211 S C -0.041 174.716 174.600 0.261 0.000 1.311 211 S CA -0.215 58.088 58.200 0.172 0.000 1.034 211 S CB -0.123 63.239 63.200 0.270 0.000 0.939 211 S HN 0.752 nan 8.310 nan 0.000 0.513 212 F N -0.061 119.911 119.950 0.037 0.000 3.074 212 F HA -0.154 4.373 4.527 0.000 0.000 0.287 212 F C 0.066 175.884 175.800 0.032 0.000 0.932 212 F CA -0.171 57.848 58.000 0.032 0.000 0.995 212 F CB -1.303 37.718 39.000 0.036 0.000 0.966 212 F HN 0.407 nan 8.300 nan 0.000 0.721 213 I N 1.870 122.506 120.570 0.110 0.000 2.505 213 I HA 0.020 4.190 4.170 0.000 0.000 0.287 213 I C 1.633 177.792 176.117 0.070 0.000 1.104 213 I CA 0.547 61.897 61.300 0.083 0.000 1.387 213 I CB 0.812 38.842 38.000 0.050 0.000 1.404 213 I HN 0.443 nan 8.210 nan 0.000 0.528 214 R N 4.256 124.806 120.500 0.084 0.000 2.254 214 R HA 0.174 4.514 4.340 0.000 0.000 0.193 214 R C 0.287 176.618 176.300 0.051 0.000 0.929 214 R CA 0.043 56.188 56.100 0.076 0.000 1.038 214 R CB 0.401 30.760 30.300 0.098 0.000 1.009 214 R HN 0.603 nan 8.270 nan 0.000 0.512 215 S N -1.586 114.141 115.700 0.045 0.000 2.625 215 S HA 0.618 5.088 4.470 0.000 0.000 0.271 215 S C 0.462 175.079 174.600 0.028 0.000 1.161 215 S CA -0.519 57.701 58.200 0.033 0.000 0.820 215 S CB 1.577 64.797 63.200 0.034 0.000 1.137 215 S HN 0.062 nan 8.310 nan 0.000 0.470 216 A N 0.288 123.120 122.820 0.021 0.000 2.015 216 A HA -0.004 4.316 4.320 0.000 0.000 0.219 216 A C 1.857 179.453 177.584 0.019 0.000 1.163 216 A CA 1.719 53.766 52.037 0.017 0.000 0.646 216 A CB -0.945 18.062 19.000 0.012 0.000 0.806 216 A HN 0.931 nan 8.150 nan 0.000 0.448 217 E N -0.664 119.549 120.200 0.021 0.000 2.152 217 E HA -0.214 4.136 4.350 0.000 0.000 0.192 217 E C 2.118 178.733 176.600 0.025 0.000 0.983 217 E CA 0.996 57.409 56.400 0.021 0.000 0.818 217 E CB -0.101 29.612 29.700 0.021 0.000 0.758 217 E HN 0.783 nan 8.360 nan 0.000 0.467 218 Q N 0.035 119.854 119.800 0.031 0.000 2.224 218 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 218 Q C 2.005 178.026 176.000 0.035 0.000 0.970 218 Q CA 1.179 57.005 55.803 0.038 0.000 0.865 218 Q CB 0.316 29.084 28.738 0.050 0.000 0.922 218 Q HN 0.214 nan 8.270 nan 0.000 0.445 219 V N -0.333 119.600 119.914 0.031 0.000 2.515 219 V HA -0.113 4.007 4.120 0.000 0.000 0.250 219 V C 2.172 178.280 176.094 0.022 0.000 1.058 219 V CA 1.642 63.959 62.300 0.028 0.000 1.064 219 V CB -0.876 30.961 31.823 0.024 0.000 0.675 219 V HN 0.509 nan 8.190 nan 0.000 0.461 220 G N -0.508 108.304 108.800 0.020 0.000 2.511 220 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 220 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 220 G C 1.172 176.082 174.900 0.017 0.000 1.133 220 G CA 0.586 45.696 45.100 0.017 0.000 0.792 220 G HN 0.475 nan 8.290 nan 0.000 0.539 221 D N 0.367 120.780 120.400 0.021 0.000 2.149 221 D HA -0.056 4.584 4.640 0.000 0.000 0.201 221 D C 2.732 179.044 176.300 0.020 0.000 0.972 221 D CA 0.541 54.554 54.000 0.022 0.000 0.835 221 D CB 0.001 40.817 40.800 0.027 0.000 0.966 221 D HN 0.212 nan 8.370 nan 0.000 0.476 222 V N 1.016 120.943 119.914 0.021 0.000 2.453 222 V HA -0.141 3.980 4.120 0.000 0.000 0.247 222 V C 2.532 178.631 176.094 0.009 0.000 1.048 222 V CA 1.159 63.469 62.300 0.016 0.000 1.049 222 V CB -0.392 31.443 31.823 0.021 0.000 0.672 222 V HN 0.092 nan 8.190 nan 0.000 0.457 223 R N 0.553 121.059 120.500 0.010 0.000 2.081 223 R HA -0.164 4.176 4.340 0.000 0.000 0.235 223 R C 2.310 178.613 176.300 0.005 0.000 1.131 223 R CA 1.649 57.753 56.100 0.007 0.000 0.960 223 R CB -0.132 30.174 30.300 0.009 0.000 0.856 223 R HN 0.422 nan 8.270 nan 0.000 0.436 224 K N -0.483 119.922 120.400 0.008 0.000 2.217 224 K HA 0.006 4.327 4.320 0.000 0.000 0.202 224 K C 1.823 178.427 176.600 0.007 0.000 1.051 224 K CA 0.938 57.229 56.287 0.008 0.000 0.952 224 K CB 0.151 32.657 32.500 0.010 0.000 0.736 224 K HN 0.219 nan 8.250 nan 0.000 0.453 225 A N 0.783 123.608 122.820 0.007 0.000 2.067 225 A HA 0.002 4.322 4.320 0.000 0.000 0.217 225 A C 1.906 179.490 177.584 0.001 0.000 1.156 225 A CA 0.718 52.760 52.037 0.007 0.000 0.683 225 A CB -0.246 18.760 19.000 0.010 0.000 0.808 225 A HN 0.130 nan 8.150 nan 0.000 0.455 226 L N -1.080 120.140 121.223 -0.004 0.000 2.156 226 L HA 0.182 4.522 4.340 0.000 0.000 0.208 226 L C 1.467 178.331 176.870 -0.010 0.000 1.095 226 L CA 0.660 55.493 54.840 -0.012 0.000 0.770 226 L CB -0.720 41.329 42.059 -0.016 0.000 0.914 226 L HN 0.613 nan 8.230 nan 0.000 0.439 227 G N -0.665 108.132 108.800 -0.004 0.000 2.795 227 G HA2 -0.195 3.766 3.960 0.000 0.000 0.664 227 G HA3 -0.195 3.766 3.960 0.000 0.000 0.664 227 G C -2.226 172.672 174.900 -0.004 0.000 1.381 227 G CA -0.401 44.697 45.100 -0.003 0.000 0.853 227 G HN 0.008 nan 8.290 nan 0.000 0.545 228 P HA 0.019 nan 4.420 nan 0.000 0.220 228 P C 1.735 179.033 177.300 -0.004 0.000 1.148 228 P CA 1.257 64.357 63.100 -0.001 0.000 0.803 228 P CB 0.121 31.821 31.700 0.001 0.000 0.782 229 K N -0.936 119.459 120.400 -0.007 0.000 2.366 229 K HA 0.119 4.440 4.320 0.000 0.000 0.198 229 K C 1.616 178.206 176.600 -0.017 0.000 1.044 229 K CA 0.862 57.142 56.287 -0.011 0.000 0.973 229 K CB -0.551 31.941 32.500 -0.015 0.000 0.767 229 K HN 0.146 nan 8.250 nan 0.000 0.475 230 G N 1.837 110.627 108.800 -0.017 0.000 3.959 230 G HA2 0.016 3.976 3.960 0.000 0.000 0.298 230 G HA3 0.016 3.976 3.960 0.000 0.000 0.298 230 G C 0.995 175.885 174.900 -0.016 0.000 1.211 230 G CA -0.442 44.645 45.100 -0.022 0.000 1.001 230 G HN 0.265 nan 8.290 nan 0.000 0.561 231 R N -1.247 119.247 120.500 -0.009 0.000 2.246 231 R HA 0.149 4.489 4.340 0.000 0.000 0.199 231 R C 0.459 176.758 176.300 -0.003 0.000 0.984 231 R CA 0.468 56.566 56.100 -0.004 0.000 1.015 231 R CB 0.126 30.427 30.300 0.001 0.000 0.930 231 R HN -0.011 nan 8.270 nan 0.000 0.475 232 D N 1.110 121.507 120.400 -0.006 0.000 2.340 232 D HA 0.131 4.771 4.640 0.000 0.000 0.220 232 D C 0.178 176.471 176.300 -0.011 0.000 1.039 232 D CA 0.409 54.407 54.000 -0.004 0.000 0.866 232 D CB 0.303 41.102 40.800 -0.002 0.000 0.913 232 D HN 0.291 nan 8.370 nan 0.000 0.523 233 I N 1.335 121.894 120.570 -0.019 0.000 2.331 233 I HA 0.145 4.315 4.170 0.000 0.000 0.292 233 I C 0.666 176.769 176.117 -0.024 0.000 0.998 233 I CA -0.456 60.825 61.300 -0.032 0.000 1.267 233 I CB 1.287 39.258 38.000 -0.049 0.000 1.386 233 I HN -0.373 nan 8.210 nan 0.000 0.476 234 M N 6.480 126.066 119.600 -0.023 0.000 2.243 234 M HA 0.312 4.792 4.480 0.000 0.000 0.341 234 M C -0.465 175.833 176.300 -0.004 0.000 1.130 234 M CA 0.252 55.549 55.300 -0.004 0.000 1.162 234 M CB 0.729 33.335 32.600 0.010 0.000 1.497 234 M HN 0.424 nan 8.290 nan 0.000 0.456 235 I N 4.374 124.957 120.570 0.020 0.000 2.371 235 I HA 0.261 4.431 4.170 0.000 0.000 0.282 235 I C -0.613 175.548 176.117 0.074 0.000 1.031 235 I CA -0.427 60.895 61.300 0.036 0.000 1.180 235 I CB 0.626 38.642 38.000 0.027 0.000 1.336 235 I HN 0.438 nan 8.210 nan 0.000 0.467 236 I N 5.075 125.728 120.570 0.139 0.000 2.297 236 I HA 0.184 4.355 4.170 0.000 0.000 0.291 236 I C 0.235 176.444 176.117 0.154 0.000 1.033 236 I CA -0.413 60.996 61.300 0.182 0.000 1.253 236 I CB 0.678 38.886 38.000 0.346 0.000 1.396 236 I HN 0.505 nan 8.210 nan 0.000 0.476 237 C N 6.560 125.905 119.300 0.076 0.000 2.585 237 C HA 0.199 4.659 4.460 0.000 0.000 0.406 237 C C 1.068 176.061 174.990 0.004 0.000 1.312 237 C CA -0.729 58.316 59.018 0.046 0.000 1.924 237 C CB -0.390 27.367 27.740 0.027 0.000 2.578 237 C HN 0.602 nan 8.230 nan 0.000 0.580 238 K N 3.668 124.063 120.400 -0.009 0.000 2.276 238 K HA 0.431 4.751 4.320 0.000 0.000 0.285 238 K C -0.440 176.088 176.600 -0.120 0.000 1.062 238 K CA -0.158 56.081 56.287 -0.080 0.000 0.918 238 K CB 0.587 33.035 32.500 -0.086 0.000 1.055 238 K HN 0.495 nan 8.250 nan 0.000 0.477 239 I N 4.261 124.750 120.570 -0.134 0.000 2.307 239 I HA 0.080 4.250 4.170 0.000 0.000 0.289 239 I C 0.777 176.771 176.117 -0.204 0.000 1.021 239 I CA 0.105 61.321 61.300 -0.139 0.000 1.224 239 I CB 0.608 38.553 38.000 -0.093 0.000 1.376 239 I HN 0.825 nan 8.210 nan 0.000 0.470 240 E N 4.374 124.399 120.200 -0.293 0.000 2.933 240 E HA 0.140 4.490 4.350 0.000 0.000 0.175 240 E C -0.747 175.677 176.600 -0.292 0.000 0.932 240 E CA -0.463 55.709 56.400 -0.381 0.000 1.340 240 E CB 0.253 29.566 29.700 -0.644 0.000 1.025 240 E HN 0.632 nan 8.360 nan 0.000 0.461 241 N N -0.606 118.023 118.700 -0.118 0.000 2.902 241 N HA 0.110 4.850 4.740 0.000 0.000 0.268 241 N C 0.423 175.966 175.510 0.056 0.000 1.450 241 N CA -0.754 52.328 53.050 0.052 0.000 0.819 241 N CB 0.466 39.083 38.487 0.218 0.000 1.540 241 N HN -0.073 nan 8.380 nan 0.000 0.545 242 H N -0.190 118.890 119.070 0.018 0.000 2.293 242 H HA -0.133 4.423 4.556 0.000 0.000 0.300 242 H C 1.178 176.511 175.328 0.007 0.000 1.082 242 H CA 2.820 58.871 56.048 0.005 0.000 1.308 242 H CB 0.342 30.109 29.762 0.008 0.000 1.375 242 H HN 0.790 nan 8.280 nan 0.000 0.495 243 Q N -0.546 119.362 119.800 0.181 0.000 2.378 243 Q HA 0.051 4.391 4.340 0.000 0.000 0.205 243 Q C 2.316 178.342 176.000 0.044 0.000 0.954 243 Q CA 0.816 56.688 55.803 0.116 0.000 0.901 243 Q CB -0.139 28.674 28.738 0.126 0.000 0.981 243 Q HN 0.338 nan 8.270 nan 0.000 0.483 244 G N 1.205 110.024 108.800 0.032 0.000 2.408 244 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 244 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 244 G C 1.457 176.337 174.900 -0.032 0.000 1.150 244 G CA 0.879 45.980 45.100 0.002 0.000 0.776 244 G HN 0.241 nan 8.290 nan 0.000 0.542 245 V N 0.159 120.036 119.914 -0.063 0.000 2.453 245 V HA -0.143 3.977 4.120 0.000 0.000 0.247 245 V C 2.652 178.701 176.094 -0.076 0.000 1.048 245 V CA 1.878 64.127 62.300 -0.084 0.000 1.049 245 V CB -0.435 31.312 31.823 -0.125 0.000 0.672 245 V HN 0.393 nan 8.190 nan 0.000 0.457 246 Q N 0.217 119.971 119.800 -0.077 0.000 2.224 246 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 246 Q C 1.050 177.038 176.000 -0.021 0.000 0.970 246 Q CA 1.079 56.851 55.803 -0.052 0.000 0.865 246 Q CB 0.081 28.803 28.738 -0.027 0.000 0.922 246 Q HN 0.578 nan 8.270 nan 0.000 0.445 247 N N 0.198 118.892 118.700 -0.010 0.000 2.279 247 N HA 0.030 4.770 4.740 0.000 0.000 0.226 247 N C 0.769 176.274 175.510 -0.009 0.000 1.126 247 N CA -0.000 53.048 53.050 -0.003 0.000 0.846 247 N CB 0.409 38.903 38.487 0.011 0.000 1.050 247 N HN 0.204 nan 8.380 nan 0.000 0.502 248 I N 0.935 121.493 120.570 -0.019 0.000 2.208 248 I HA -0.251 3.919 4.170 0.000 0.000 0.245 248 I C 1.309 177.416 176.117 -0.016 0.000 1.097 248 I CA 1.630 62.918 61.300 -0.021 0.000 1.363 248 I CB 0.062 38.043 38.000 -0.032 0.000 1.051 248 I HN -0.001 nan 8.210 nan 0.000 0.413 249 D N -0.203 120.187 120.400 -0.017 0.000 2.123 249 D HA -0.158 4.482 4.640 0.000 0.000 0.196 249 D C 2.485 178.778 176.300 -0.012 0.000 0.992 249 D CA 1.739 55.729 54.000 -0.016 0.000 0.833 249 D CB -0.253 40.536 40.800 -0.018 0.000 0.954 249 D HN 0.534 nan 8.370 nan 0.000 0.455 250 S N -0.497 115.198 115.700 -0.008 0.000 2.436 250 S HA 0.003 4.473 4.470 0.000 0.000 0.228 250 S C 2.154 176.754 174.600 0.000 0.000 1.014 250 S CA 0.178 58.376 58.200 -0.004 0.000 0.950 250 S CB -0.336 62.864 63.200 -0.000 0.000 0.784 250 S HN 0.226 nan 8.310 nan 0.000 0.504 251 I N 1.389 121.959 120.570 0.000 0.000 2.353 251 I HA -0.044 4.126 4.170 0.000 0.000 0.248 251 I C 2.211 178.330 176.117 0.003 0.000 1.119 251 I CA 1.052 62.355 61.300 0.004 0.000 1.417 251 I CB -0.319 37.682 38.000 0.003 0.000 1.078 251 I HN 0.260 nan 8.210 nan 0.000 0.421 252 I N 0.602 121.171 120.570 -0.002 0.000 2.315 252 I HA -0.250 3.921 4.170 0.000 0.000 0.248 252 I C 2.553 178.671 176.117 0.000 0.000 1.117 252 I CA 1.140 62.439 61.300 -0.001 0.000 1.404 252 I CB -0.320 37.676 38.000 -0.007 0.000 1.071 252 I HN 0.219 nan 8.210 nan 0.000 0.419 253 E N 1.368 121.567 120.200 -0.002 0.000 2.077 253 E HA -0.232 4.118 4.350 0.000 0.000 0.193 253 E C 2.022 178.623 176.600 0.003 0.000 0.989 253 E CA 1.482 57.880 56.400 -0.002 0.000 0.800 253 E CB 0.039 29.735 29.700 -0.006 0.000 0.746 253 E HN 0.316 nan 8.360 nan 0.000 0.452 254 E N 0.342 120.545 120.200 0.006 0.000 2.122 254 E HA 0.020 4.370 4.350 0.000 0.000 0.190 254 E C 0.933 177.541 176.600 0.013 0.000 0.977 254 E CA 0.761 57.167 56.400 0.009 0.000 0.820 254 E CB -0.224 29.483 29.700 0.011 0.000 0.770 254 E HN 0.315 nan 8.360 nan 0.000 0.462 255 S N 0.831 116.540 115.700 0.016 0.000 2.634 255 S HA 0.172 4.642 4.470 0.000 0.000 0.261 255 S C 0.488 175.101 174.600 0.022 0.000 1.271 255 S CA -0.568 57.646 58.200 0.022 0.000 0.985 255 S CB 0.983 64.198 63.200 0.026 0.000 0.968 255 S HN -0.077 nan 8.310 nan 0.000 0.568 256 D N 0.236 120.655 120.400 0.030 0.000 2.424 256 D HA 0.381 5.021 4.640 0.000 0.000 0.220 256 D C 0.645 176.969 176.300 0.039 0.000 1.150 256 D CA 0.326 54.344 54.000 0.031 0.000 0.831 256 D CB 0.383 41.202 40.800 0.031 0.000 0.981 256 D HN 0.809 nan 8.370 nan 0.000 0.500 257 G N 0.368 109.191 108.800 0.038 0.000 2.321 257 G HA2 0.279 4.240 3.960 0.000 0.000 0.298 257 G HA3 0.279 4.240 3.960 0.000 0.000 0.298 257 G C -1.951 172.966 174.900 0.029 0.000 1.385 257 G CA -0.755 44.368 45.100 0.038 0.000 0.856 257 G HN -0.038 nan 8.290 nan 0.000 0.584 258 I N 0.617 121.192 120.570 0.009 0.000 2.730 258 I HA 0.592 4.762 4.170 0.000 0.000 0.298 258 I C -0.245 175.841 176.117 -0.052 0.000 1.089 258 I CA -0.761 60.529 61.300 -0.016 0.000 1.041 258 I CB 2.039 40.026 38.000 -0.022 0.000 1.235 258 I HN 0.672 nan 8.210 nan 0.000 0.423 259 M N 5.338 124.885 119.600 -0.087 0.000 2.311 259 M HA 0.447 4.927 4.480 0.000 0.000 0.325 259 M C -1.320 174.905 176.300 -0.125 0.000 1.061 259 M CA -0.761 54.450 55.300 -0.148 0.000 0.957 259 M CB 1.931 34.375 32.600 -0.259 0.000 1.646 259 M HN 0.257 nan 8.290 nan 0.000 0.434 260 V N 4.769 124.614 119.914 -0.115 0.000 2.267 260 V HA 0.272 4.392 4.120 0.000 0.000 0.254 260 V C 0.621 176.647 176.094 -0.113 0.000 1.144 260 V CA -0.530 61.709 62.300 -0.101 0.000 0.992 260 V CB -0.151 31.628 31.823 -0.074 0.000 1.199 260 V HN 0.868 nan 8.190 nan 0.000 0.493 261 A N 5.190 127.929 122.820 -0.136 0.000 2.906 261 A HA 0.275 4.595 4.320 0.000 0.000 0.289 261 A C 1.525 179.038 177.584 -0.120 0.000 1.675 261 A CA -0.233 51.722 52.037 -0.137 0.000 1.372 261 A CB -0.385 18.507 19.000 -0.179 0.000 1.091 261 A HN 0.822 nan 8.150 nan 0.000 0.579 262 R N 1.587 122.036 120.500 -0.085 0.000 2.148 262 R HA -0.096 4.244 4.340 0.000 0.000 0.227 262 R C 2.287 178.554 176.300 -0.055 0.000 1.103 262 R CA 1.181 57.241 56.100 -0.068 0.000 0.983 262 R CB -0.101 30.169 30.300 -0.050 0.000 0.874 262 R HN 0.688 nan 8.270 nan 0.000 0.451 263 G N 1.663 110.438 108.800 -0.042 0.000 2.480 263 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 263 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 263 G C 1.000 175.891 174.900 -0.015 0.000 1.200 263 G CA 1.068 46.159 45.100 -0.016 0.000 0.782 263 G HN 0.230 nan 8.290 nan 0.000 0.554 264 D N 0.037 120.418 120.400 -0.032 0.000 2.183 264 D HA -0.012 4.628 4.640 0.000 0.000 0.203 264 D C 2.505 178.767 176.300 -0.062 0.000 0.969 264 D CA 0.240 54.228 54.000 -0.020 0.000 0.842 264 D CB 0.069 40.818 40.800 -0.084 0.000 0.957 264 D HN 0.241 nan 8.370 nan 0.000 0.484 265 L N 0.870 122.029 121.223 -0.106 0.000 2.056 265 L HA -0.068 4.272 4.340 0.000 0.000 0.207 265 L C 2.323 179.150 176.870 -0.071 0.000 1.078 265 L CA 1.271 56.053 54.840 -0.097 0.000 0.749 265 L CB -0.345 41.651 42.059 -0.106 0.000 0.901 265 L HN 0.031 nan 8.230 nan 0.000 0.433 266 G N -1.535 107.227 108.800 -0.063 0.000 2.559 266 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 266 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 266 G C 1.279 176.129 174.900 -0.083 0.000 1.126 266 G CA 0.874 45.937 45.100 -0.060 0.000 0.778 266 G HN 0.335 nan 8.290 nan 0.000 0.543 267 V N -0.403 119.450 119.914 -0.101 0.000 2.690 267 V HA 0.054 4.174 4.120 0.000 0.000 0.240 267 V C 2.418 178.368 176.094 -0.240 0.000 1.078 267 V CA 0.730 62.908 62.300 -0.204 0.000 1.102 267 V CB -0.150 31.569 31.823 -0.174 0.000 0.800 267 V HN 0.166 nan 8.190 nan 0.000 0.479 268 E N -0.049 120.083 120.200 -0.113 0.000 2.153 268 E HA -0.037 4.313 4.350 0.000 0.000 0.194 268 E C 0.318 176.903 176.600 -0.025 0.000 0.988 268 E CA 1.020 57.389 56.400 -0.051 0.000 0.811 268 E CB 0.204 29.927 29.700 0.039 0.000 0.746 268 E HN 0.404 nan 8.360 nan 0.000 0.466 269 I N 0.103 120.649 120.570 -0.040 0.000 2.740 269 I HA 0.207 4.377 4.170 0.000 0.000 0.303 269 I C -2.475 173.615 176.117 -0.045 0.000 1.044 269 I CA -2.857 58.433 61.300 -0.017 0.000 1.064 269 I CB 1.919 39.900 38.000 -0.031 0.000 1.249 269 I HN -0.285 nan 8.210 nan 0.000 0.433 270 P HA 0.039 nan 4.420 nan 0.000 0.262 270 P C 0.026 177.304 177.300 -0.036 0.000 1.182 270 P CA 0.146 63.226 63.100 -0.033 0.000 0.761 270 P CB 0.593 32.284 31.700 -0.016 0.000 0.795 271 A N 4.811 127.608 122.820 -0.039 0.000 1.986 271 A HA -0.237 4.083 4.320 0.000 0.000 0.220 271 A C 1.870 179.437 177.584 -0.028 0.000 1.171 271 A CA 1.744 53.760 52.037 -0.035 0.000 0.640 271 A CB -0.852 18.130 19.000 -0.031 0.000 0.811 271 A HN 0.672 nan 8.150 nan 0.000 0.451 272 E N 0.187 120.374 120.200 -0.023 0.000 2.208 272 E HA -0.169 4.181 4.350 0.000 0.000 0.193 272 E C 1.112 177.700 176.600 -0.021 0.000 0.988 272 E CA 1.074 57.462 56.400 -0.019 0.000 0.828 272 E CB -0.367 29.324 29.700 -0.015 0.000 0.763 272 E HN 0.539 nan 8.360 nan 0.000 0.478 273 K N 1.116 121.500 120.400 -0.026 0.000 2.439 273 K HA 0.051 4.371 4.320 0.000 0.000 0.197 273 K C 2.218 178.795 176.600 -0.038 0.000 1.041 273 K CA 0.506 56.774 56.287 -0.032 0.000 0.970 273 K CB -0.033 32.445 32.500 -0.035 0.000 0.773 273 K HN 0.063 nan 8.250 nan 0.000 0.479 274 V N 1.364 121.256 119.914 -0.037 0.000 2.343 274 V HA -0.204 3.916 4.120 0.000 0.000 0.247 274 V C 2.453 178.527 176.094 -0.032 0.000 1.051 274 V CA 1.398 63.674 62.300 -0.040 0.000 1.036 274 V CB -0.506 31.294 31.823 -0.039 0.000 0.654 274 V HN -0.021 nan 8.190 nan 0.000 0.451 275 V N -0.231 119.669 119.914 -0.023 0.000 2.407 275 V HA -0.202 3.919 4.120 0.000 0.000 0.248 275 V C 2.390 178.475 176.094 -0.016 0.000 1.055 275 V CA 1.753 64.044 62.300 -0.015 0.000 1.049 275 V CB -0.695 31.123 31.823 -0.007 0.000 0.662 275 V HN 0.412 nan 8.190 nan 0.000 0.455 276 V N 0.631 120.532 119.914 -0.022 0.000 2.307 276 V HA -0.214 3.906 4.120 0.000 0.000 0.245 276 V C 2.802 178.877 176.094 -0.031 0.000 1.045 276 V CA 1.994 64.279 62.300 -0.025 0.000 1.024 276 V CB -1.260 30.547 31.823 -0.028 0.000 0.651 276 V HN 0.537 nan 8.190 nan 0.000 0.449 277 A N -0.705 122.091 122.820 -0.040 0.000 1.940 277 A HA -0.322 3.998 4.320 0.000 0.000 0.219 277 A C 2.277 179.837 177.584 -0.041 0.000 1.176 277 A CA 2.176 54.184 52.037 -0.048 0.000 0.631 277 A CB -0.609 18.354 19.000 -0.062 0.000 0.814 277 A HN 0.606 nan 8.150 nan 0.000 0.446 278 Q N -0.243 119.536 119.800 -0.034 0.000 2.135 278 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 278 Q C 1.923 177.914 176.000 -0.015 0.000 0.981 278 Q CA 1.915 57.703 55.803 -0.026 0.000 0.856 278 Q CB -0.112 28.614 28.738 -0.020 0.000 0.902 278 Q HN 0.711 nan 8.270 nan 0.000 0.425 279 K N -0.045 120.347 120.400 -0.013 0.000 2.057 279 K HA -0.095 4.226 4.320 0.000 0.000 0.206 279 K C 2.048 178.638 176.600 -0.017 0.000 1.050 279 K CA 1.339 57.620 56.287 -0.009 0.000 0.935 279 K CB -0.031 32.461 32.500 -0.013 0.000 0.715 279 K HN 0.271 nan 8.250 nan 0.000 0.439 280 I N 1.114 121.669 120.570 -0.025 0.000 2.202 280 I HA -0.262 3.909 4.170 0.000 0.000 0.242 280 I C 2.170 178.271 176.117 -0.026 0.000 1.091 280 I CA 1.098 62.381 61.300 -0.029 0.000 1.368 280 I CB -0.313 37.665 38.000 -0.037 0.000 1.058 280 I HN 0.094 nan 8.210 nan 0.000 0.410 281 L N 0.490 121.696 121.223 -0.028 0.000 2.017 281 L HA -0.207 4.133 4.340 0.000 0.000 0.208 281 L C 2.607 179.468 176.870 -0.015 0.000 1.073 281 L CA 1.657 56.481 54.840 -0.027 0.000 0.745 281 L CB -0.596 41.441 42.059 -0.037 0.000 0.894 281 L HN 0.233 nan 8.230 nan 0.000 0.432 282 I N -0.492 120.074 120.570 -0.005 0.000 2.142 282 I HA -0.272 3.898 4.170 0.000 0.000 0.240 282 I C 2.709 178.844 176.117 0.030 0.000 1.078 282 I CA 1.253 62.562 61.300 0.016 0.000 1.343 282 I CB -0.244 37.775 38.000 0.032 0.000 1.046 282 I HN 0.165 nan 8.210 nan 0.000 0.405 283 S N 0.441 116.151 115.700 0.017 0.000 2.368 283 S HA -0.187 4.283 4.470 0.000 0.000 0.225 283 S C 1.937 176.537 174.600 0.001 0.000 1.030 283 S CA 1.287 59.492 58.200 0.008 0.000 0.999 283 S CB -0.199 62.986 63.200 -0.025 0.000 0.844 283 S HN 0.347 nan 8.310 nan 0.000 0.459 284 K N 0.135 120.529 120.400 -0.009 0.000 2.209 284 K HA -0.032 4.289 4.320 0.000 0.000 0.204 284 K C 2.057 178.652 176.600 -0.009 0.000 1.048 284 K CA 1.094 57.372 56.287 -0.014 0.000 0.940 284 K CB -0.262 32.227 32.500 -0.019 0.000 0.729 284 K HN 0.373 nan 8.250 nan 0.000 0.451 285 C N 0.590 119.889 119.300 -0.001 0.000 2.468 285 C HA 0.026 4.486 4.460 0.000 0.000 0.277 285 C C 1.947 176.940 174.990 0.006 0.000 1.400 285 C CA 0.323 59.342 59.018 0.001 0.000 1.770 285 C CB -1.162 26.581 27.740 0.004 0.000 1.905 285 C HN 0.521 nan 8.230 nan 0.000 0.519 286 N N 0.922 119.637 118.700 0.026 0.000 2.216 286 N HA -0.084 4.656 4.740 0.000 0.000 0.183 286 N C 1.500 177.003 175.510 -0.011 0.000 1.017 286 N CA 1.002 54.081 53.050 0.048 0.000 0.861 286 N CB -0.020 38.565 38.487 0.164 0.000 0.986 286 N HN 0.303 nan 8.380 nan 0.000 0.428 287 V N 0.949 120.850 119.914 -0.021 0.000 2.488 287 V HA -0.043 4.077 4.120 0.000 0.000 0.246 287 V C 2.277 178.339 176.094 -0.053 0.000 1.046 287 V CA 1.615 63.885 62.300 -0.050 0.000 1.053 287 V CB -0.745 31.057 31.823 -0.036 0.000 0.679 287 V HN 0.307 nan 8.190 nan 0.000 0.458 288 A N -0.146 122.653 122.820 -0.034 0.000 1.968 288 A HA 0.280 4.600 4.320 0.000 0.000 0.217 288 A C 2.115 179.680 177.584 -0.031 0.000 1.169 288 A CA 1.434 53.455 52.037 -0.026 0.000 0.638 288 A CB -0.631 18.360 19.000 -0.016 0.000 0.812 288 A HN 1.308 nan 8.150 nan 0.000 0.446 289 G N -1.233 107.542 108.800 -0.042 0.000 2.132 289 G HA2 -0.220 3.740 3.960 0.000 0.000 0.234 289 G HA3 -0.220 3.740 3.960 0.000 0.000 0.234 289 G C 0.030 174.922 174.900 -0.013 0.000 0.989 289 G CA 0.481 45.556 45.100 -0.042 0.000 0.676 289 G HN 0.591 nan 8.290 nan 0.000 0.522 290 K N 0.574 120.970 120.400 -0.006 0.000 2.164 290 K HA 0.529 4.849 4.320 0.000 0.000 0.258 290 K C -2.535 174.069 176.600 0.008 0.000 0.951 290 K CA -2.228 54.062 56.287 0.005 0.000 0.844 290 K CB 1.902 34.406 32.500 0.008 0.000 1.099 290 K HN -0.048 nan 8.250 nan 0.000 0.435 291 P HA -0.029 nan 4.420 nan 0.000 0.267 291 P C -1.105 176.202 177.300 0.011 0.000 1.200 291 P CA -0.302 62.808 63.100 0.017 0.000 0.772 291 P CB 0.645 32.366 31.700 0.034 0.000 0.855 292 V N 4.824 124.739 119.914 0.002 0.000 2.638 292 V HA 0.519 4.640 4.120 0.000 0.000 0.306 292 V C -0.859 175.218 176.094 -0.028 0.000 1.052 292 V CA -0.813 61.480 62.300 -0.013 0.000 0.885 292 V CB 1.343 33.162 31.823 -0.006 0.000 0.999 292 V HN 0.287 nan 8.190 nan 0.000 0.424 293 I N 6.253 126.787 120.570 -0.060 0.000 2.406 293 I HA 0.443 4.614 4.170 0.000 0.000 0.290 293 I C -0.065 175.998 176.117 -0.090 0.000 0.999 293 I CA -0.347 60.901 61.300 -0.087 0.000 1.124 293 I CB 1.612 39.514 38.000 -0.162 0.000 1.289 293 I HN 0.590 nan 8.210 nan 0.000 0.441 294 C N 5.961 125.220 119.300 -0.068 0.000 2.452 294 C HA 0.866 5.326 4.460 0.000 0.000 0.379 294 C C 0.498 175.443 174.990 -0.075 0.000 1.275 294 C CA -0.001 58.980 59.018 -0.063 0.000 2.056 294 C CB -0.300 27.416 27.740 -0.040 0.000 2.506 294 C HN 0.901 nan 8.230 nan 0.000 0.560 295 A N 3.886 126.660 122.820 -0.076 0.000 2.527 295 A HA 0.850 5.171 4.320 0.000 0.000 0.293 295 A C -0.058 177.495 177.584 -0.051 0.000 1.117 295 A CA 0.435 52.425 52.037 -0.077 0.000 0.723 295 A CB 0.913 19.843 19.000 -0.116 0.000 1.313 295 A HN 2.363 nan 8.150 nan 0.000 0.411 296 T N 0.323 114.856 114.554 -0.035 0.000 0.542 296 T HA -0.196 4.154 4.350 0.000 0.000 0.774 296 T C 0.392 175.084 174.700 -0.012 0.000 0.992 296 T CA 1.783 63.873 62.100 -0.016 0.000 4.076 296 T CB -1.184 67.678 68.868 -0.010 0.000 2.303 296 T HN 2.080 nan 8.240 nan 0.000 0.398 297 Q N 0.768 120.566 119.800 -0.002 0.000 2.406 297 Q HA -0.199 4.141 4.340 0.000 0.000 0.236 297 Q C 0.215 176.211 176.000 -0.005 0.000 0.799 297 Q CA 1.627 57.430 55.803 0.000 0.000 1.286 297 Q CB -1.341 27.399 28.738 0.003 0.000 1.615 297 Q HN 0.848 nan 8.270 nan 0.000 0.621 298 M N 0.845 120.439 119.600 -0.010 0.000 2.143 298 M HA 0.164 4.644 4.480 0.000 0.000 0.348 298 M C 0.725 177.017 176.300 -0.014 0.000 1.375 298 M CA 0.344 55.637 55.300 -0.011 0.000 1.124 298 M CB 0.443 33.035 32.600 -0.013 0.000 1.669 298 M HN 0.271 nan 8.290 nan 0.000 0.469 299 L N 2.204 123.416 121.223 -0.018 0.000 3.608 299 L HA -0.270 4.070 4.340 0.000 0.000 0.422 299 L C 1.240 178.089 176.870 -0.036 0.000 1.260 299 L CA -0.034 54.786 54.840 -0.033 0.000 0.889 299 L CB -1.507 40.531 42.059 -0.035 0.000 1.821 299 L HN 0.692 nan 8.230 nan 0.000 0.884 300 E N 1.318 121.507 120.200 -0.019 0.000 2.118 300 E HA -0.196 4.154 4.350 0.000 0.000 0.195 300 E C 1.976 178.572 176.600 -0.007 0.000 0.992 300 E CA 1.854 58.249 56.400 -0.009 0.000 0.804 300 E CB 0.023 29.735 29.700 0.021 0.000 0.741 300 E HN 0.707 nan 8.360 nan 0.000 0.458 301 S N -0.697 115.012 115.700 0.015 0.000 2.515 301 S HA -0.042 4.428 4.470 0.000 0.000 0.231 301 S C 1.715 176.325 174.600 0.016 0.000 0.987 301 S CA 0.578 58.818 58.200 0.067 0.000 0.936 301 S CB -0.193 63.038 63.200 0.050 0.000 0.766 301 S HN 0.263 nan 8.310 nan 0.000 0.528 302 M N 1.620 121.182 119.600 -0.063 0.000 2.628 302 M HA 0.060 4.540 4.480 0.000 0.000 0.232 302 M C 1.136 177.388 176.300 -0.079 0.000 1.128 302 M CA 0.464 55.715 55.300 -0.081 0.000 1.040 302 M CB -0.565 31.966 32.600 -0.114 0.000 1.608 302 M HN 0.371 nan 8.290 nan 0.000 0.507 303 T N -0.604 113.790 114.554 -0.266 0.000 2.995 303 T HA -0.101 4.249 4.350 0.000 0.000 0.269 303 T C 0.812 175.164 174.700 -0.579 0.000 1.091 303 T CA 1.255 63.029 62.100 -0.543 0.000 1.128 303 T CB -0.087 68.206 68.868 -0.958 0.000 0.891 303 T HN 0.503 nan 8.240 nan 0.000 0.492 304 Y N -0.193 120.180 120.300 0.121 0.000 2.441 304 Y HA 0.397 4.947 4.550 0.000 0.000 0.266 304 Y C 0.553 176.585 175.900 0.221 0.000 1.093 304 Y CA -1.074 57.111 58.100 0.142 0.000 1.246 304 Y CB 0.230 38.730 38.460 0.066 0.000 1.262 304 Y HN 0.042 nan 8.280 nan 0.000 0.518 305 N N 2.844 121.673 118.700 0.215 0.000 2.361 305 N HA 0.209 4.949 4.740 0.000 0.000 0.302 305 N C -2.231 173.048 175.510 -0.385 0.000 1.074 305 N CA -1.890 51.155 53.050 -0.009 0.000 0.850 305 N CB 1.647 40.119 38.487 -0.024 0.000 1.228 305 N HN -0.190 nan 8.380 nan 0.000 0.491 306 P HA -0.094 nan 4.420 nan 0.000 0.229 306 P C -0.671 176.317 177.300 -0.520 0.000 1.160 306 P CA 1.167 63.676 63.100 -0.986 0.000 0.777 306 P CB 0.288 31.526 31.700 -0.770 0.000 0.814 307 R N -0.849 119.399 120.500 -0.421 0.000 2.740 307 R HA 0.640 4.981 4.340 0.000 0.000 0.273 307 R C -3.223 172.846 176.300 -0.384 0.000 0.998 307 R CA -2.294 53.493 56.100 -0.521 0.000 0.900 307 R CB 0.761 30.835 30.300 -0.377 0.000 1.223 307 R HN -0.202 nan 8.270 nan 0.000 0.466 308 P HA 0.150 nan 4.420 nan 0.000 0.280 308 P C -0.330 176.888 177.300 -0.136 0.000 1.272 308 P CA -0.352 62.606 63.100 -0.237 0.000 0.819 308 P CB 1.086 32.648 31.700 -0.231 0.000 1.122 309 T N -1.416 113.093 114.554 -0.076 0.000 2.816 309 T HA 0.222 4.572 4.350 0.000 0.000 0.282 309 T C 1.452 176.139 174.700 -0.023 0.000 0.993 309 T CA -0.611 61.465 62.100 -0.039 0.000 0.994 309 T CB 0.409 69.265 68.868 -0.020 0.000 1.025 309 T HN 0.175 nan 8.240 nan 0.000 0.529 310 R N 0.734 121.230 120.500 -0.006 0.000 2.115 310 R HA 0.028 4.368 4.340 0.000 0.000 0.230 310 R C 2.623 178.932 176.300 0.015 0.000 1.111 310 R CA 1.404 57.510 56.100 0.010 0.000 0.976 310 R CB -1.763 28.545 30.300 0.014 0.000 0.870 310 R HN 0.846 nan 8.270 nan 0.000 0.445 311 A N 1.302 124.128 122.820 0.009 0.000 1.930 311 A HA -0.155 4.166 4.320 0.000 0.000 0.217 311 A C 1.996 179.587 177.584 0.011 0.000 1.175 311 A CA 1.315 53.359 52.037 0.012 0.000 0.627 311 A CB -0.219 18.785 19.000 0.007 0.000 0.815 311 A HN 0.354 nan 8.150 nan 0.000 0.443 312 E N -0.423 119.777 120.200 0.001 0.000 2.076 312 E HA -0.068 4.282 4.350 0.000 0.000 0.190 312 E C 1.979 178.582 176.600 0.005 0.000 0.979 312 E CA 1.042 57.439 56.400 -0.004 0.000 0.807 312 E CB -0.208 29.479 29.700 -0.022 0.000 0.761 312 E HN 0.378 nan 8.360 nan 0.000 0.454 313 V N 0.996 120.918 119.914 0.014 0.000 2.255 313 V HA -0.297 3.823 4.120 0.000 0.000 0.247 313 V C 2.421 178.539 176.094 0.039 0.000 1.051 313 V CA 2.020 64.343 62.300 0.037 0.000 1.018 313 V CB -0.695 31.163 31.823 0.057 0.000 0.641 313 V HN 0.275 nan 8.190 nan 0.000 0.445 314 S N -0.183 115.545 115.700 0.047 0.000 2.370 314 S HA -0.300 4.170 4.470 0.000 0.000 0.226 314 S C 1.897 176.531 174.600 0.058 0.000 1.033 314 S CA 2.149 60.390 58.200 0.069 0.000 1.011 314 S CB -0.524 62.714 63.200 0.064 0.000 0.852 314 S HN 0.726 nan 8.310 nan 0.000 0.457 315 D N 0.219 120.638 120.400 0.032 0.000 2.117 315 D HA -0.076 4.564 4.640 0.000 0.000 0.197 315 D C 1.885 178.186 176.300 0.001 0.000 0.987 315 D CA 1.400 55.412 54.000 0.020 0.000 0.829 315 D CB -0.332 40.473 40.800 0.009 0.000 0.961 315 D HN 0.319 nan 8.370 nan 0.000 0.460 316 V N 0.586 120.494 119.914 -0.009 0.000 2.358 316 V HA -0.142 3.978 4.120 0.000 0.000 0.246 316 V C 2.533 178.573 176.094 -0.089 0.000 1.047 316 V CA 1.671 63.950 62.300 -0.034 0.000 1.035 316 V CB -0.803 31.009 31.823 -0.017 0.000 0.658 316 V HN 0.312 nan 8.190 nan 0.000 0.452 317 A N 0.386 123.147 122.820 -0.098 0.000 1.873 317 A HA -0.181 4.139 4.320 0.000 0.000 0.215 317 A C 2.058 179.394 177.584 -0.414 0.000 1.186 317 A CA 1.752 53.627 52.037 -0.270 0.000 0.616 317 A CB -0.614 18.317 19.000 -0.115 0.000 0.823 317 A HN 0.567 nan 8.150 nan 0.000 0.442 318 N N 0.506 119.192 118.700 -0.023 0.000 2.309 318 N HA -0.081 4.660 4.740 0.000 0.000 0.182 318 N C 1.800 177.353 175.510 0.071 0.000 1.018 318 N CA 1.236 54.399 53.050 0.188 0.000 0.876 318 N CB -0.418 38.195 38.487 0.210 0.000 0.972 318 N HN 0.486 nan 8.380 nan 0.000 0.434 319 A N 0.665 123.475 122.820 -0.016 0.000 1.933 319 A HA -0.072 4.248 4.320 0.000 0.000 0.218 319 A C 2.474 180.038 177.584 -0.033 0.000 1.175 319 A CA 1.131 53.158 52.037 -0.016 0.000 0.628 319 A CB -0.522 18.459 19.000 -0.033 0.000 0.814 319 A HN 0.107 nan 8.150 nan 0.000 0.444 320 V N -1.179 118.650 119.914 -0.141 0.000 2.407 320 V HA -0.163 3.957 4.120 0.000 0.000 0.245 320 V C 2.258 178.336 176.094 -0.026 0.000 1.041 320 V CA 1.673 63.879 62.300 -0.157 0.000 1.040 320 V CB -0.988 30.656 31.823 -0.298 0.000 0.671 320 V HN 0.538 nan 8.190 nan 0.000 0.455 321 F N 1.281 121.291 119.950 0.100 0.000 2.161 321 F HA -0.152 4.375 4.527 0.000 0.000 0.300 321 F C 2.158 178.038 175.800 0.133 0.000 1.089 321 F CA 1.510 59.584 58.000 0.124 0.000 1.282 321 F CB -1.452 37.595 39.000 0.079 0.000 1.010 321 F HN 0.253 nan 8.300 nan 0.000 0.485 322 N N -0.802 118.052 118.700 0.257 0.000 2.223 322 N HA 0.012 4.752 4.740 0.000 0.000 0.185 322 N C 1.283 176.923 175.510 0.216 0.000 1.016 322 N CA 0.954 54.103 53.050 0.165 0.000 0.863 322 N CB -0.246 38.302 38.487 0.100 0.000 0.983 322 N HN 0.372 nan 8.380 nan 0.000 0.429 323 G N -0.400 108.563 108.800 0.272 0.000 2.186 323 G HA2 -0.069 3.891 3.960 0.000 0.000 0.130 323 G HA3 -0.069 3.891 3.960 0.000 0.000 0.130 323 G C -0.250 174.735 174.900 0.141 0.000 1.031 323 G CA -0.181 45.138 45.100 0.365 0.000 0.697 323 G HN 0.475 nan 8.290 nan 0.000 0.494 324 A N -0.260 122.600 122.820 0.067 0.000 2.363 324 A HA 0.647 4.967 4.320 0.000 0.000 0.270 324 A C 1.031 178.608 177.584 -0.011 0.000 1.121 324 A CA 0.725 52.773 52.037 0.017 0.000 0.800 324 A CB 0.459 19.459 19.000 -0.001 0.000 1.052 324 A HN 0.212 nan 8.150 nan 0.000 0.493 325 D N 0.292 120.684 120.400 -0.013 0.000 2.097 325 D HA 0.008 4.648 4.640 0.000 0.000 0.197 325 D C 0.121 176.414 176.300 -0.012 0.000 0.984 325 D CA 1.513 55.504 54.000 -0.016 0.000 0.826 325 D CB 0.018 40.816 40.800 -0.003 0.000 0.973 325 D HN 0.550 nan 8.370 nan 0.000 0.460 326 C N -0.188 119.104 119.300 -0.014 0.000 2.707 326 C HA 0.715 5.175 4.460 0.000 0.000 0.313 326 C C -0.516 174.458 174.990 -0.027 0.000 1.209 326 C CA -1.161 57.850 59.018 -0.012 0.000 1.635 326 C CB 1.703 29.442 27.740 -0.001 0.000 2.206 326 C HN 0.119 nan 8.230 nan 0.000 0.485 327 V N 0.712 120.613 119.914 -0.021 0.000 2.540 327 V HA 0.696 4.816 4.120 0.000 0.000 0.302 327 V C -0.616 175.467 176.094 -0.017 0.000 1.035 327 V CA -0.563 61.721 62.300 -0.026 0.000 0.873 327 V CB 1.523 33.331 31.823 -0.026 0.000 0.992 327 V HN 0.983 nan 8.190 nan 0.000 0.428 328 M N 5.150 124.733 119.600 -0.029 0.000 2.364 328 M HA 0.662 5.142 4.480 0.000 0.000 0.334 328 M C -1.753 174.543 176.300 -0.007 0.000 1.107 328 M CA -0.774 54.515 55.300 -0.019 0.000 0.988 328 M CB 1.910 34.475 32.600 -0.057 0.000 1.673 328 M HN 0.752 nan 8.290 nan 0.000 0.441 329 L N 3.547 124.778 121.223 0.013 0.000 2.265 329 L HA 0.388 4.728 4.340 0.000 0.000 0.289 329 L C 0.430 177.315 176.870 0.026 0.000 1.033 329 L CA -0.320 54.528 54.840 0.014 0.000 0.814 329 L CB 1.656 43.726 42.059 0.018 0.000 1.203 329 L HN 0.811 nan 8.230 nan 0.000 0.423 330 S N 2.018 117.731 115.700 0.020 0.000 2.349 330 S HA 0.035 4.505 4.470 0.000 0.000 0.167 330 S C 1.721 176.338 174.600 0.028 0.000 1.027 330 S CA 0.647 58.870 58.200 0.038 0.000 1.284 330 S CB -0.294 62.930 63.200 0.041 0.000 0.774 330 S HN 0.886 nan 8.310 nan 0.000 0.448 331 G N 0.839 109.646 108.800 0.012 0.000 2.559 331 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 331 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 331 G C 1.018 175.885 174.900 -0.055 0.000 1.126 331 G CA 0.572 45.663 45.100 -0.016 0.000 0.778 331 G HN 0.469 nan 8.290 nan 0.000 0.543 332 E N 0.302 120.472 120.200 -0.051 0.000 2.106 332 E HA -0.059 4.292 4.350 0.000 0.000 0.192 332 E C 2.738 179.312 176.600 -0.044 0.000 0.984 332 E CA 1.655 58.011 56.400 -0.073 0.000 0.806 332 E CB -0.198 29.472 29.700 -0.050 0.000 0.750 332 E HN 0.540 nan 8.360 nan 0.000 0.458 333 T N -2.305 112.243 114.554 -0.011 0.000 3.040 333 T HA 0.340 4.691 4.350 0.000 0.000 0.252 333 T C 1.999 176.705 174.700 0.011 0.000 1.064 333 T CA 0.298 62.403 62.100 0.009 0.000 1.110 333 T CB 0.053 68.940 68.868 0.032 0.000 0.921 333 T HN 0.128 nan 8.240 nan 0.000 0.480 334 A N 3.409 126.235 122.820 0.010 0.000 1.841 334 A HA 0.029 4.349 4.320 0.000 0.000 0.214 334 A C 1.838 179.413 177.584 -0.014 0.000 1.195 334 A CA 1.412 53.457 52.037 0.013 0.000 0.611 334 A CB -0.390 18.615 19.000 0.007 0.000 0.835 334 A HN 0.727 nan 8.150 nan 0.000 0.443 335 K N -0.902 119.472 120.400 -0.043 0.000 3.202 335 K HA 0.478 4.798 4.320 0.000 0.000 0.206 335 K C 0.150 176.703 176.600 -0.079 0.000 1.142 335 K CA 0.043 56.298 56.287 -0.053 0.000 0.979 335 K CB 0.341 32.808 32.500 -0.056 0.000 0.863 335 K HN 0.280 nan 8.250 nan 0.000 0.479 336 G N 0.793 109.541 108.800 -0.086 0.000 2.434 336 G HA2 0.211 4.171 3.960 0.000 0.000 0.330 336 G HA3 0.211 4.171 3.960 0.000 0.000 0.330 336 G C -0.090 174.742 174.900 -0.113 0.000 1.155 336 G CA -0.800 44.224 45.100 -0.127 0.000 0.917 336 G HN 0.189 nan 8.290 nan 0.000 0.493 337 K N -0.659 119.657 120.400 -0.141 0.000 2.186 337 K HA 0.050 4.371 4.320 0.000 0.000 0.202 337 K C -0.374 175.960 176.600 -0.443 0.000 1.052 337 K CA 0.899 57.020 56.287 -0.276 0.000 0.965 337 K CB 0.167 32.483 32.500 -0.307 0.000 0.746 337 K HN 0.520 nan 8.250 nan 0.000 0.457 338 Y N 0.175 120.450 120.300 -0.042 0.000 2.747 338 Y HA 0.210 4.760 4.550 0.000 0.000 0.362 338 Y C -2.147 173.741 175.900 -0.020 0.000 1.026 338 Y CA -2.265 55.823 58.100 -0.021 0.000 1.135 338 Y CB 1.134 39.582 38.460 -0.019 0.000 1.175 338 Y HN 0.036 nan 8.280 nan 0.000 0.643 339 P HA -0.049 nan 4.420 nan 0.000 0.220 339 P C 0.937 178.280 177.300 0.071 0.000 1.152 339 P CA 1.255 64.386 63.100 0.053 0.000 0.812 339 P CB 0.592 32.305 31.700 0.022 0.000 0.792 340 N N -0.079 118.671 118.700 0.084 0.000 2.300 340 N HA -0.079 4.661 4.740 0.000 0.000 0.179 340 N C 1.512 177.086 175.510 0.106 0.000 1.016 340 N CA 1.009 54.109 53.050 0.082 0.000 0.876 340 N CB -0.394 38.136 38.487 0.072 0.000 0.979 340 N HN 0.202 nan 8.380 nan 0.000 0.432 341 E N 0.543 120.832 120.200 0.148 0.000 2.152 341 E HA -0.019 4.331 4.350 0.000 0.000 0.192 341 E C 1.892 178.594 176.600 0.169 0.000 0.983 341 E CA 0.140 56.639 56.400 0.166 0.000 0.818 341 E CB -0.161 29.634 29.700 0.159 0.000 0.758 341 E HN 0.015 nan 8.360 nan 0.000 0.467 342 V N -0.083 119.901 119.914 0.117 0.000 2.548 342 V HA -0.156 3.964 4.120 0.000 0.000 0.249 342 V C 1.806 177.958 176.094 0.095 0.000 1.055 342 V CA 1.122 63.469 62.300 0.079 0.000 1.065 342 V CB 0.098 31.943 31.823 0.037 0.000 0.681 342 V HN 0.129 nan 8.190 nan 0.000 0.462 343 V N -0.368 119.598 119.914 0.086 0.000 2.488 343 V HA -0.225 3.895 4.120 0.000 0.000 0.246 343 V C 2.398 178.535 176.094 0.071 0.000 1.046 343 V CA 2.046 64.387 62.300 0.069 0.000 1.053 343 V CB -0.672 31.185 31.823 0.056 0.000 0.679 343 V HN 0.553 nan 8.190 nan 0.000 0.458 344 Q N -1.096 118.752 119.800 0.080 0.000 2.084 344 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 344 Q C 2.212 178.223 176.000 0.019 0.000 0.978 344 Q CA 2.153 57.981 55.803 0.041 0.000 0.844 344 Q CB -0.260 28.498 28.738 0.033 0.000 0.898 344 Q HN 0.690 nan 8.270 nan 0.000 0.426 345 Y N 0.311 120.604 120.300 -0.012 0.000 2.145 345 Y HA -0.259 4.292 4.550 0.000 0.000 0.286 345 Y C 2.428 178.315 175.900 -0.022 0.000 1.145 345 Y CA 1.677 59.765 58.100 -0.020 0.000 1.148 345 Y CB -0.113 38.331 38.460 -0.026 0.000 0.981 345 Y HN 0.135 nan 8.280 nan 0.000 0.507 346 M N -0.619 119.067 119.600 0.145 0.000 2.108 346 M HA -0.247 4.233 4.480 0.000 0.000 0.261 346 M C 2.251 178.563 176.300 0.020 0.000 1.066 346 M CA 2.037 57.377 55.300 0.066 0.000 1.107 346 M CB -0.165 32.463 32.600 0.047 0.000 1.356 346 M HN 0.272 nan 8.290 nan 0.000 0.406 347 A N 0.078 122.906 122.820 0.014 0.000 1.933 347 A HA -0.195 4.126 4.320 0.000 0.000 0.218 347 A C 2.180 179.741 177.584 -0.038 0.000 1.175 347 A CA 1.793 53.823 52.037 -0.012 0.000 0.628 347 A CB -0.725 18.272 19.000 -0.004 0.000 0.814 347 A HN 0.605 nan 8.150 nan 0.000 0.444 348 R N -0.431 120.035 120.500 -0.057 0.000 2.092 348 R HA -0.028 4.312 4.340 0.000 0.000 0.231 348 R C 1.878 178.138 176.300 -0.066 0.000 1.119 348 R CA 1.486 57.531 56.100 -0.093 0.000 0.970 348 R CB -0.334 29.853 30.300 -0.189 0.000 0.864 348 R HN 0.585 nan 8.270 nan 0.000 0.440 349 I N -0.257 120.293 120.570 -0.034 0.000 2.252 349 I HA -0.317 3.853 4.170 0.000 0.000 0.245 349 I C 2.400 178.476 176.117 -0.070 0.000 1.102 349 I CA 0.796 62.080 61.300 -0.027 0.000 1.385 349 I CB -0.298 37.705 38.000 0.006 0.000 1.064 349 I HN 0.249 nan 8.210 nan 0.000 0.414 350 C N 0.681 119.938 119.300 -0.072 0.000 2.425 350 C HA -0.125 4.335 4.460 0.000 0.000 0.277 350 C C 2.785 177.711 174.990 -0.107 0.000 1.280 350 C CA 0.625 59.584 59.018 -0.099 0.000 1.744 350 C CB -0.984 26.712 27.740 -0.073 0.000 1.989 350 C HN 0.460 nan 8.230 nan 0.000 0.491 351 L N 0.495 121.664 121.223 -0.090 0.000 2.046 351 L HA -0.167 4.173 4.340 0.000 0.000 0.208 351 L C 2.691 179.516 176.870 -0.076 0.000 1.077 351 L CA 1.694 56.475 54.840 -0.098 0.000 0.747 351 L CB -0.518 41.492 42.059 -0.081 0.000 0.896 351 L HN 0.290 nan 8.230 nan 0.000 0.432 352 E N 0.078 120.245 120.200 -0.055 0.000 2.072 352 E HA -0.157 4.193 4.350 0.000 0.000 0.190 352 E C 2.100 178.706 176.600 0.009 0.000 0.982 352 E CA 1.328 57.719 56.400 -0.015 0.000 0.803 352 E CB -0.092 29.605 29.700 -0.004 0.000 0.755 352 E HN 0.367 nan 8.360 nan 0.000 0.453 353 A N 0.428 123.204 122.820 -0.074 0.000 2.015 353 A HA -0.198 4.122 4.320 0.000 0.000 0.219 353 A C 2.166 179.718 177.584 -0.054 0.000 1.163 353 A CA 1.563 53.483 52.037 -0.194 0.000 0.646 353 A CB -0.570 18.082 19.000 -0.580 0.000 0.806 353 A HN 0.390 nan 8.150 nan 0.000 0.448 354 Q N -0.143 119.621 119.800 -0.060 0.000 2.124 354 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 354 Q C 2.101 178.133 176.000 0.054 0.000 0.977 354 Q CA 1.767 57.554 55.803 -0.028 0.000 0.850 354 Q CB -0.110 28.552 28.738 -0.126 0.000 0.901 354 Q HN 0.613 nan 8.270 nan 0.000 0.429 355 S N 0.156 115.889 115.700 0.055 0.000 2.383 355 S HA -0.087 4.384 4.470 0.000 0.000 0.227 355 S C 1.847 176.545 174.600 0.164 0.000 1.026 355 S CA 0.934 59.187 58.200 0.088 0.000 0.981 355 S CB -0.129 63.106 63.200 0.059 0.000 0.818 355 S HN 0.543 nan 8.310 nan 0.000 0.472 356 A N 0.707 123.669 122.820 0.236 0.000 2.016 356 A HA 0.237 4.557 4.320 0.000 0.000 0.217 356 A C 0.906 178.733 177.584 0.404 0.000 1.162 356 A CA 0.159 52.376 52.037 0.301 0.000 0.662 356 A CB -0.366 18.868 19.000 0.389 0.000 0.812 356 A HN 0.401 nan 8.150 nan 0.000 0.450 357 L N 1.102 122.590 121.223 0.442 0.000 2.499 357 L HA 0.105 4.445 4.340 0.000 0.000 0.273 357 L C 0.119 177.190 176.870 0.335 0.000 1.195 357 L CA 0.011 55.105 54.840 0.422 0.000 0.882 357 L CB 0.014 42.284 42.059 0.352 0.000 1.133 357 L HN 0.285 nan 8.230 nan 0.000 0.483 358 N N 3.386 122.228 118.700 0.238 0.000 2.439 358 N HA 0.016 4.756 4.740 0.000 0.000 0.243 358 N C 0.568 176.214 175.510 0.225 0.000 1.088 358 N CA 0.042 53.136 53.050 0.074 0.000 0.940 358 N CB 0.856 39.131 38.487 -0.353 0.000 1.180 358 N HN 0.706 nan 8.380 nan 0.000 0.505 359 E N 1.946 122.315 120.200 0.281 0.000 2.072 359 E HA -0.181 4.169 4.350 0.000 0.000 0.191 359 E C 1.002 177.807 176.600 0.341 0.000 0.985 359 E CA 1.189 57.801 56.400 0.353 0.000 0.801 359 E CB -0.156 29.790 29.700 0.410 0.000 0.750 359 E HN 0.657 nan 8.360 nan 0.000 0.452 360 Y N 0.066 120.394 120.300 0.046 0.000 2.242 360 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 360 Y C 1.908 177.778 175.900 -0.050 0.000 1.137 360 Y CA 1.034 58.979 58.100 -0.258 0.000 1.181 360 Y CB -0.120 38.174 38.460 -0.277 0.000 0.989 360 Y HN -0.124 nan 8.280 nan 0.000 0.527 361 V N -0.374 119.509 119.914 -0.052 0.000 2.548 361 V HA -0.245 3.875 4.120 0.000 0.000 0.249 361 V C 2.144 178.191 176.094 -0.078 0.000 1.055 361 V CA 1.812 64.025 62.300 -0.146 0.000 1.065 361 V CB -0.911 30.844 31.823 -0.113 0.000 0.681 361 V HN 0.438 nan 8.190 nan 0.000 0.462 362 F N -0.026 119.896 119.950 -0.047 0.000 2.102 362 F HA -0.244 4.283 4.527 0.000 0.000 0.298 362 F C 2.214 178.031 175.800 0.029 0.000 1.105 362 F CA 2.124 60.129 58.000 0.007 0.000 1.239 362 F CB -0.230 38.816 39.000 0.078 0.000 0.991 362 F HN 0.258 nan 8.300 nan 0.000 0.474 363 F N 1.307 121.365 119.950 0.181 0.000 2.134 363 F HA -0.248 4.279 4.527 0.000 0.000 0.299 363 F C 2.131 177.941 175.800 0.018 0.000 1.097 363 F CA 1.806 59.880 58.000 0.122 0.000 1.264 363 F CB -0.904 38.147 39.000 0.086 0.000 1.001 363 F HN -0.090 nan 8.300 nan 0.000 0.479 364 N N 0.105 118.502 118.700 -0.504 0.000 2.216 364 N HA -0.119 4.621 4.740 0.000 0.000 0.183 364 N C 2.011 177.319 175.510 -0.336 0.000 1.017 364 N CA 1.388 54.078 53.050 -0.601 0.000 0.861 364 N CB -0.363 37.781 38.487 -0.571 0.000 0.986 364 N HN 0.295 nan 8.380 nan 0.000 0.428 365 S N 1.312 116.876 115.700 -0.225 0.000 2.368 365 S HA 0.013 4.483 4.470 0.000 0.000 0.225 365 S C 2.133 176.655 174.600 -0.130 0.000 1.030 365 S CA 0.650 58.745 58.200 -0.176 0.000 0.999 365 S CB -0.086 62.988 63.200 -0.209 0.000 0.844 365 S HN 0.246 nan 8.310 nan 0.000 0.459 366 I N 1.381 121.901 120.570 -0.084 0.000 2.202 366 I HA -0.161 4.009 4.170 0.000 0.000 0.242 366 I C 2.588 178.667 176.117 -0.063 0.000 1.091 366 I CA 1.096 62.352 61.300 -0.074 0.000 1.368 366 I CB -0.267 37.690 38.000 -0.071 0.000 1.058 366 I HN 0.192 nan 8.210 nan 0.000 0.410 367 K N 1.176 121.552 120.400 -0.041 0.000 2.074 367 K HA -0.252 4.068 4.320 0.000 0.000 0.209 367 K C 2.035 178.614 176.600 -0.035 0.000 1.048 367 K CA 1.698 58.007 56.287 0.037 0.000 0.926 367 K CB 0.040 32.394 32.500 -0.244 0.000 0.713 367 K HN 0.015 nan 8.250 nan 0.000 0.444 368 K N 0.530 120.869 120.400 -0.102 0.000 2.288 368 K HA 0.033 4.354 4.320 0.000 0.000 0.201 368 K C 1.498 178.067 176.600 -0.051 0.000 1.048 368 K CA 0.599 56.835 56.287 -0.085 0.000 0.956 368 K CB 0.150 32.584 32.500 -0.111 0.000 0.746 368 K HN 0.155 nan 8.250 nan 0.000 0.461 369 L N 0.955 122.151 121.223 -0.046 0.000 2.629 369 L HA 0.079 4.419 4.340 0.000 0.000 0.230 369 L C -0.021 176.850 176.870 0.001 0.000 1.151 369 L CA -0.187 54.636 54.840 -0.029 0.000 0.924 369 L CB 0.101 42.133 42.059 -0.045 0.000 1.137 369 L HN 0.060 nan 8.230 nan 0.000 0.457 370 Q N -0.291 119.521 119.800 0.020 0.000 2.230 370 Q HA 0.161 4.501 4.340 0.000 0.000 0.248 370 Q C -0.281 175.764 176.000 0.076 0.000 0.915 370 Q CA -0.186 55.652 55.803 0.058 0.000 0.900 370 Q CB 1.083 29.877 28.738 0.094 0.000 1.229 370 Q HN 0.158 nan 8.270 nan 0.000 0.439 371 H N 3.145 122.217 119.070 0.003 0.000 2.767 371 H HA 0.150 4.707 4.556 0.000 0.000 0.316 371 H C -0.681 174.649 175.328 0.002 0.000 1.059 371 H CA -0.256 55.791 56.048 -0.001 0.000 1.461 371 H CB 0.545 30.305 29.762 -0.004 0.000 1.475 371 H HN 0.332 nan 8.280 nan 0.000 0.531 372 I N 7.978 128.258 120.570 -0.484 0.000 2.359 372 I HA 0.195 4.365 4.170 0.000 0.000 0.294 372 I C -1.788 174.006 176.117 -0.539 0.000 0.987 372 I CA -2.269 58.809 61.300 -0.369 0.000 1.225 372 I CB 0.972 38.859 38.000 -0.189 0.000 1.366 372 I HN 0.560 nan 8.210 nan 0.000 0.466 373 P HA 0.349 nan 4.420 nan 0.000 0.274 373 P C -0.613 176.631 177.300 -0.094 0.000 1.231 373 P CA -0.495 62.518 63.100 -0.145 0.000 0.790 373 P CB 1.141 32.796 31.700 -0.074 0.000 0.951 374 M N 0.738 120.311 119.600 -0.046 0.000 2.368 374 M HA 0.215 4.695 4.480 0.000 0.000 0.311 374 M C 1.022 177.314 176.300 -0.013 0.000 1.168 374 M CA -0.489 54.808 55.300 -0.005 0.000 1.044 374 M CB 1.283 33.890 32.600 0.011 0.000 1.506 374 M HN 0.440 nan 8.290 nan 0.000 0.475 375 S N 0.788 116.473 115.700 -0.024 0.000 2.593 375 S HA 0.347 4.817 4.470 0.000 0.000 0.269 375 S C 0.968 175.527 174.600 -0.068 0.000 1.334 375 S CA -0.293 57.864 58.200 -0.073 0.000 1.015 375 S CB 1.071 64.181 63.200 -0.150 0.000 0.912 375 S HN 0.750 nan 8.310 nan 0.000 0.541 376 A N 0.800 123.585 122.820 -0.060 0.000 1.978 376 A HA -0.122 4.198 4.320 0.000 0.000 0.220 376 A C 1.794 179.401 177.584 0.038 0.000 1.170 376 A CA 1.940 54.005 52.037 0.047 0.000 0.636 376 A CB -1.216 17.916 19.000 0.222 0.000 0.810 376 A HN 0.964 nan 8.150 nan 0.000 0.448 377 D N -0.633 119.657 120.400 -0.182 0.000 2.097 377 D HA -0.184 4.456 4.640 0.000 0.000 0.195 377 D C 1.962 178.254 176.300 -0.013 0.000 0.989 377 D CA 1.752 55.681 54.000 -0.119 0.000 0.827 377 D CB -0.141 40.424 40.800 -0.391 0.000 0.966 377 D HN 0.622 nan 8.370 nan 0.000 0.456 378 E N -0.932 119.254 120.200 -0.025 0.000 2.076 378 E HA -0.016 4.334 4.350 0.000 0.000 0.190 378 E C 1.985 178.586 176.600 0.001 0.000 0.979 378 E CA 0.693 57.122 56.400 0.049 0.000 0.807 378 E CB -0.092 29.660 29.700 0.086 0.000 0.761 378 E HN 0.280 nan 8.360 nan 0.000 0.454 379 A N 0.441 123.251 122.820 -0.017 0.000 1.933 379 A HA -0.124 4.196 4.320 0.000 0.000 0.218 379 A C 2.351 179.903 177.584 -0.052 0.000 1.175 379 A CA 1.098 53.108 52.037 -0.045 0.000 0.628 379 A CB -0.602 18.387 19.000 -0.018 0.000 0.814 379 A HN 0.214 nan 8.150 nan 0.000 0.444 380 V N -0.749 119.159 119.914 -0.010 0.000 2.332 380 V HA -0.336 3.785 4.120 0.000 0.000 0.248 380 V C 2.624 178.702 176.094 -0.026 0.000 1.055 380 V CA 2.217 64.520 62.300 0.005 0.000 1.038 380 V CB -0.834 31.020 31.823 0.052 0.000 0.651 380 V HN 0.741 nan 8.190 nan 0.000 0.450 381 C N -1.353 117.923 119.300 -0.041 0.000 2.457 381 C HA -0.084 4.376 4.460 0.000 0.000 0.278 381 C C 3.182 178.044 174.990 -0.214 0.000 1.309 381 C CA 1.162 60.146 59.018 -0.056 0.000 1.735 381 C CB -0.875 26.893 27.740 0.046 0.000 1.992 381 C HN 0.610 nan 8.230 nan 0.000 0.493 382 S N 0.831 116.260 115.700 -0.452 0.000 2.368 382 S HA -0.142 4.329 4.470 0.000 0.000 0.225 382 S C 2.004 176.521 174.600 -0.139 0.000 1.030 382 S CA 2.033 59.828 58.200 -0.674 0.000 0.999 382 S CB -0.196 62.599 63.200 -0.675 0.000 0.844 382 S HN 0.655 nan 8.310 nan 0.000 0.459 383 S N 0.897 116.546 115.700 -0.084 0.000 2.436 383 S HA 0.241 4.711 4.470 0.000 0.000 0.228 383 S C 2.109 176.702 174.600 -0.013 0.000 1.014 383 S CA 0.666 58.864 58.200 -0.002 0.000 0.950 383 S CB -0.322 62.875 63.200 -0.004 0.000 0.784 383 S HN 0.648 nan 8.310 nan 0.000 0.504 384 A N 1.264 124.058 122.820 -0.044 0.000 1.902 384 A HA -0.025 4.295 4.320 0.000 0.000 0.217 384 A C 2.223 179.752 177.584 -0.092 0.000 1.181 384 A CA 1.386 53.393 52.037 -0.050 0.000 0.623 384 A CB -0.725 18.251 19.000 -0.041 0.000 0.818 384 A HN 0.354 nan 8.150 nan 0.000 0.443 385 V N 0.806 120.644 119.914 -0.125 0.000 2.548 385 V HA -0.209 3.911 4.120 0.000 0.000 0.249 385 V C 2.335 178.214 176.094 -0.357 0.000 1.055 385 V CA 1.799 63.937 62.300 -0.271 0.000 1.065 385 V CB -1.027 30.631 31.823 -0.274 0.000 0.681 385 V HN 0.723 nan 8.190 nan 0.000 0.462 386 N N 0.352 118.957 118.700 -0.158 0.000 2.120 386 N HA -0.181 4.559 4.740 0.000 0.000 0.188 386 N C 1.979 177.524 175.510 0.060 0.000 1.024 386 N CA 1.710 54.810 53.050 0.084 0.000 0.852 386 N CB 0.058 38.709 38.487 0.273 0.000 1.003 386 N HN 0.428 nan 8.380 nan 0.000 0.424 387 S N 0.212 115.907 115.700 -0.009 0.000 2.370 387 S HA -0.091 4.379 4.470 0.000 0.000 0.226 387 S C 2.119 176.671 174.600 -0.080 0.000 1.033 387 S CA 0.841 59.019 58.200 -0.037 0.000 1.011 387 S CB -0.258 62.914 63.200 -0.047 0.000 0.852 387 S HN 0.177 nan 8.310 nan 0.000 0.457 388 V N 0.611 120.438 119.914 -0.145 0.000 2.252 388 V HA -0.238 3.882 4.120 0.000 0.000 0.249 388 V C 1.957 177.910 176.094 -0.234 0.000 1.056 388 V CA 1.878 64.034 62.300 -0.240 0.000 1.022 388 V CB -0.890 30.697 31.823 -0.393 0.000 0.641 388 V HN 0.497 nan 8.190 nan 0.000 0.445 389 Y N 0.439 120.682 120.300 -0.095 0.000 2.293 389 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 389 Y C 2.548 178.423 175.900 -0.041 0.000 1.137 389 Y CA 1.539 59.617 58.100 -0.035 0.000 1.202 389 Y CB -0.375 38.125 38.460 0.067 0.000 0.990 389 Y HN 0.344 nan 8.280 nan 0.000 0.537 390 E N -1.270 118.991 120.200 0.102 0.000 2.107 390 E HA -0.160 4.190 4.350 0.000 0.000 0.191 390 E C 1.891 178.456 176.600 -0.058 0.000 0.982 390 E CA 1.537 57.953 56.400 0.028 0.000 0.809 390 E CB -0.121 29.593 29.700 0.024 0.000 0.756 390 E HN 0.203 nan 8.360 nan 0.000 0.459 391 T N -0.745 113.737 114.554 -0.120 0.000 3.040 391 T HA 0.053 4.404 4.350 0.000 0.000 0.250 391 T C -0.081 174.529 174.700 -0.149 0.000 1.058 391 T CA -0.030 61.922 62.100 -0.247 0.000 0.988 391 T CB 0.005 68.598 68.868 -0.457 0.000 0.993 391 T HN 0.041 nan 8.240 nan 0.000 0.519 392 K N 1.001 121.358 120.400 -0.071 0.000 3.150 392 K HA -0.136 4.184 4.320 0.000 0.000 0.267 392 K C 0.027 176.628 176.600 0.003 0.000 1.028 392 K CA 0.140 56.413 56.287 -0.024 0.000 0.753 392 K CB -1.922 30.588 32.500 0.017 0.000 1.288 392 K HN 0.504 nan 8.250 nan 0.000 0.473 393 A N 0.982 123.779 122.820 -0.038 0.000 2.425 393 A HA 0.134 4.454 4.320 0.000 0.000 0.249 393 A C 0.939 178.497 177.584 -0.044 0.000 1.084 393 A CA 0.064 52.104 52.037 0.005 0.000 0.781 393 A CB 0.358 19.343 19.000 -0.025 0.000 1.019 393 A HN 0.409 nan 8.150 nan 0.000 0.490 394 K N 0.415 120.807 120.400 -0.013 0.000 2.353 394 K HA 0.407 4.727 4.320 0.000 0.000 0.195 394 K C 0.247 176.783 176.600 -0.107 0.000 1.031 394 K CA 0.820 57.080 56.287 -0.045 0.000 1.079 394 K CB 0.523 33.032 32.500 0.014 0.000 0.857 394 K HN 0.791 nan 8.250 nan 0.000 0.535 395 A N 0.664 123.432 122.820 -0.086 0.000 2.602 395 A HA 0.742 5.062 4.320 0.000 0.000 0.290 395 A C -1.699 175.833 177.584 -0.088 0.000 1.114 395 A CA -0.683 51.290 52.037 -0.106 0.000 0.683 395 A CB 1.529 20.530 19.000 0.003 0.000 1.281 395 A HN 0.062 nan 8.150 nan 0.000 0.416 396 M N 1.575 121.122 119.600 -0.089 0.000 2.238 396 M HA 0.388 4.868 4.480 0.000 0.000 0.278 396 M C -1.895 174.377 176.300 -0.047 0.000 1.040 396 M CA -0.403 54.855 55.300 -0.071 0.000 0.969 396 M CB 2.022 34.562 32.600 -0.101 0.000 1.694 396 M HN 0.467 nan 8.290 nan 0.000 0.472 397 V N 5.045 124.936 119.914 -0.038 0.000 2.370 397 V HA 0.581 4.701 4.120 0.000 0.000 0.283 397 V C -0.342 175.700 176.094 -0.086 0.000 1.023 397 V CA -0.694 61.579 62.300 -0.045 0.000 0.857 397 V CB 1.603 33.408 31.823 -0.031 0.000 0.985 397 V HN 0.639 nan 8.190 nan 0.000 0.443 398 V N 4.145 124.006 119.914 -0.087 0.000 2.715 398 V HA 0.696 4.817 4.120 0.000 0.000 0.310 398 V C -0.620 175.400 176.094 -0.123 0.000 1.054 398 V CA -0.920 61.316 62.300 -0.106 0.000 0.928 398 V CB 1.941 33.727 31.823 -0.062 0.000 1.007 398 V HN 0.622 nan 8.190 nan 0.000 0.437 399 L N 3.437 124.570 121.223 -0.152 0.000 2.282 399 L HA 0.763 5.103 4.340 0.000 0.000 0.288 399 L C 0.204 177.030 176.870 -0.073 0.000 1.033 399 L CA -0.056 54.703 54.840 -0.134 0.000 0.807 399 L CB 1.488 43.442 42.059 -0.174 0.000 1.209 399 L HN 0.882 nan 8.230 nan 0.000 0.423 400 S N 1.769 117.438 115.700 -0.051 0.000 2.649 400 S HA 0.378 4.849 4.470 0.000 0.000 0.274 400 S C -0.023 174.575 174.600 -0.003 0.000 1.176 400 S CA -0.671 57.519 58.200 -0.016 0.000 0.988 400 S CB 1.281 64.476 63.200 -0.008 0.000 1.071 400 S HN 0.767 nan 8.310 nan 0.000 0.478 401 N N 1.253 119.960 118.700 0.011 0.000 2.240 401 N HA 0.064 4.804 4.740 0.000 0.000 0.187 401 N C 0.431 175.960 175.510 0.032 0.000 1.042 401 N CA 0.660 53.724 53.050 0.024 0.000 0.861 401 N CB -0.096 38.409 38.487 0.029 0.000 1.026 401 N HN 0.700 nan 8.380 nan 0.000 0.441 402 T N -1.651 112.923 114.554 0.032 0.000 2.904 402 T HA 0.305 4.655 4.350 0.000 0.000 0.290 402 T C 1.323 176.041 174.700 0.030 0.000 1.018 402 T CA -0.652 61.467 62.100 0.032 0.000 1.075 402 T CB 1.477 70.365 68.868 0.034 0.000 0.986 402 T HN 0.236 nan 8.240 nan 0.000 0.523 403 G N 0.278 109.095 108.800 0.028 0.000 2.708 403 G HA2 -0.086 3.874 3.960 0.000 0.000 0.210 403 G HA3 -0.086 3.874 3.960 0.000 0.000 0.210 403 G C 1.509 176.426 174.900 0.028 0.000 1.141 403 G CA -0.214 44.902 45.100 0.026 0.000 0.788 403 G HN 0.751 nan 8.290 nan 0.000 0.531 404 R N 0.243 120.762 120.500 0.031 0.000 2.075 404 R HA -0.021 4.319 4.340 0.000 0.000 0.232 404 R C 2.704 179.028 176.300 0.040 0.000 1.126 404 R CA 1.385 57.505 56.100 0.034 0.000 0.963 404 R CB -0.295 30.026 30.300 0.035 0.000 0.858 404 R HN 0.289 nan 8.270 nan 0.000 0.435 405 S N 0.537 116.262 115.700 0.041 0.000 2.406 405 S HA -0.049 4.421 4.470 0.000 0.000 0.228 405 S C 1.930 176.553 174.600 0.037 0.000 1.020 405 S CA 1.008 59.235 58.200 0.045 0.000 0.965 405 S CB 0.075 63.301 63.200 0.043 0.000 0.798 405 S HN 0.439 nan 8.310 nan 0.000 0.488 406 A N 1.695 124.530 122.820 0.026 0.000 1.929 406 A HA 0.009 4.329 4.320 0.000 0.000 0.216 406 A C 2.080 179.682 177.584 0.031 0.000 1.176 406 A CA 0.893 52.941 52.037 0.020 0.000 0.628 406 A CB -0.302 18.704 19.000 0.010 0.000 0.816 406 A HN 0.362 nan 8.150 nan 0.000 0.444 407 R N -1.350 119.170 120.500 0.034 0.000 2.236 407 R HA 0.066 4.406 4.340 0.000 0.000 0.208 407 R C 1.712 178.041 176.300 0.048 0.000 1.036 407 R CA 0.687 56.807 56.100 0.034 0.000 1.001 407 R CB -0.223 30.094 30.300 0.028 0.000 0.896 407 R HN 0.442 nan 8.270 nan 0.000 0.464 408 L N 0.071 121.336 121.223 0.070 0.000 2.270 408 L HA -0.042 4.298 4.340 0.000 0.000 0.210 408 L C 1.831 178.821 176.870 0.200 0.000 1.104 408 L CA 1.164 56.077 54.840 0.121 0.000 0.804 408 L CB 0.222 42.350 42.059 0.115 0.000 0.937 408 L HN -0.129 nan 8.230 nan 0.000 0.450 409 V N -0.600 119.395 119.914 0.135 0.000 2.346 409 V HA -0.122 3.998 4.120 0.000 0.000 0.244 409 V C 2.643 178.819 176.094 0.137 0.000 1.037 409 V CA 1.342 63.724 62.300 0.137 0.000 1.029 409 V CB -1.100 30.756 31.823 0.056 0.000 0.663 409 V HN 0.479 nan 8.190 nan 0.000 0.454 410 A N -0.032 122.834 122.820 0.076 0.000 2.019 410 A HA -0.241 4.079 4.320 0.000 0.000 0.219 410 A C 2.300 179.904 177.584 0.033 0.000 1.164 410 A CA 1.979 54.042 52.037 0.043 0.000 0.644 410 A CB -0.520 18.491 19.000 0.018 0.000 0.805 410 A HN 0.537 nan 8.150 nan 0.000 0.449 411 K N -1.275 119.146 120.400 0.035 0.000 2.074 411 K HA -0.199 4.121 4.320 0.000 0.000 0.209 411 K C 0.939 177.472 176.600 -0.111 0.000 1.048 411 K CA 1.808 58.054 56.287 -0.069 0.000 0.926 411 K CB -0.308 32.114 32.500 -0.131 0.000 0.713 411 K HN 0.559 nan 8.250 nan 0.000 0.444 412 Y N 1.038 121.417 120.300 0.131 0.000 2.462 412 Y HA 0.199 4.749 4.550 0.000 0.000 0.293 412 Y C -0.212 175.853 175.900 0.275 0.000 1.195 412 Y CA -0.187 58.073 58.100 0.267 0.000 1.276 412 Y CB 0.347 39.016 38.460 0.349 0.000 1.082 412 Y HN -0.027 nan 8.280 nan 0.000 0.514 413 R N 0.198 120.813 120.500 0.192 0.000 3.059 413 R HA -0.161 4.179 4.340 0.000 0.000 0.251 413 R C -2.934 173.474 176.300 0.181 0.000 0.886 413 R CA 0.201 56.353 56.100 0.086 0.000 0.634 413 R CB -1.712 28.542 30.300 -0.075 0.000 1.282 413 R HN 0.291 nan 8.270 nan 0.000 0.487 414 P HA 0.049 nan 4.420 nan 0.000 0.275 414 P C 0.298 177.580 177.300 -0.029 0.000 1.266 414 P CA -0.279 62.772 63.100 -0.081 0.000 0.793 414 P CB 0.433 32.016 31.700 -0.195 0.000 1.074 415 N N -0.949 117.634 118.700 -0.196 0.000 2.251 415 N HA 0.080 4.821 4.740 0.000 0.000 0.217 415 N C -0.133 175.385 175.510 0.013 0.000 1.124 415 N CA -0.407 52.646 53.050 0.006 0.000 0.843 415 N CB -1.185 37.346 38.487 0.073 0.000 1.024 415 N HN 0.448 nan 8.380 nan 0.000 0.501 416 C N -2.524 116.698 119.300 -0.129 0.000 2.994 416 C HA 0.759 5.219 4.460 0.000 0.000 0.304 416 C C -2.984 171.653 174.990 -0.588 0.000 1.273 416 C CA -2.085 56.725 59.018 -0.347 0.000 1.537 416 C CB 1.633 29.194 27.740 -0.298 0.000 2.001 416 C HN -0.009 nan 8.230 nan 0.000 0.471 417 P HA 0.379 nan 4.420 nan 0.000 0.269 417 P C -0.841 176.222 177.300 -0.395 0.000 1.215 417 P CA 0.171 62.728 63.100 -0.906 0.000 0.780 417 P CB 0.264 31.191 31.700 -1.288 0.000 0.898 418 I N 1.772 122.219 120.570 -0.205 0.000 2.330 418 I HA 0.166 4.336 4.170 0.000 0.000 0.286 418 I C -0.325 175.773 176.117 -0.033 0.000 1.025 418 I CA -0.810 60.431 61.300 -0.097 0.000 1.197 418 I CB 1.216 39.181 38.000 -0.058 0.000 1.358 418 I HN -0.047 nan 8.210 nan 0.000 0.467 419 V N 6.023 125.936 119.914 -0.001 0.000 2.356 419 V HA 0.081 4.201 4.120 0.000 0.000 0.258 419 V C 0.212 176.284 176.094 -0.036 0.000 1.065 419 V CA -0.396 61.928 62.300 0.039 0.000 0.935 419 V CB 0.905 32.826 31.823 0.163 0.000 1.061 419 V HN 0.855 nan 8.190 nan 0.000 0.484 420 C N 7.003 126.261 119.300 -0.071 0.000 2.347 420 C HA 0.657 5.117 4.460 0.000 0.000 0.353 420 C C 0.168 175.097 174.990 -0.102 0.000 1.273 420 C CA -0.302 58.671 59.018 -0.074 0.000 1.861 420 C CB 0.228 27.939 27.740 -0.048 0.000 2.420 420 C HN 0.664 nan 8.230 nan 0.000 0.542 421 V N 6.695 126.553 119.914 -0.093 0.000 2.311 421 V HA 0.468 4.588 4.120 0.000 0.000 0.275 421 V C 0.476 176.528 176.094 -0.069 0.000 1.022 421 V CA 0.004 62.250 62.300 -0.091 0.000 0.830 421 V CB 1.173 32.923 31.823 -0.121 0.000 1.012 421 V HN 0.972 nan 8.190 nan 0.000 0.452 422 T N 2.202 116.740 114.554 -0.026 0.000 2.824 422 T HA 0.335 4.686 4.350 0.000 0.000 0.282 422 T C 1.198 175.901 174.700 0.006 0.000 0.993 422 T CA 0.255 62.357 62.100 0.003 0.000 0.967 422 T CB 1.672 70.560 68.868 0.033 0.000 0.960 422 T HN 0.836 nan 8.240 nan 0.000 0.441 423 T N 2.527 117.078 114.554 -0.005 0.000 2.942 423 T HA 0.158 4.508 4.350 0.000 0.000 0.265 423 T C 1.017 175.768 174.700 0.085 0.000 1.062 423 T CA 0.357 62.430 62.100 -0.045 0.000 1.139 423 T CB -0.083 68.787 68.868 0.003 0.000 0.883 423 T HN 0.416 nan 8.240 nan 0.000 0.468 424 R N 0.748 121.328 120.500 0.133 0.000 2.438 424 R HA 0.464 4.805 4.340 0.000 0.000 0.287 424 R C 0.944 177.396 176.300 0.253 0.000 1.077 424 R CA -0.504 55.702 56.100 0.177 0.000 1.034 424 R CB 0.706 31.065 30.300 0.097 0.000 0.993 424 R HN 0.138 nan 8.270 nan 0.000 0.459 425 L N 2.503 123.860 121.223 0.223 0.000 2.240 425 L HA -0.016 4.325 4.340 0.000 0.000 0.211 425 L C 1.903 178.789 176.870 0.028 0.000 1.106 425 L CA 1.579 56.465 54.840 0.076 0.000 0.793 425 L CB -0.250 41.730 42.059 -0.131 0.000 0.927 425 L HN 0.722 nan 8.230 nan 0.000 0.446 426 Q N -1.343 118.477 119.800 0.033 0.000 2.119 426 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 426 Q C 1.791 177.805 176.000 0.023 0.000 0.972 426 Q CA 1.988 57.798 55.803 0.013 0.000 0.847 426 Q CB 0.048 28.790 28.738 0.008 0.000 0.903 426 Q HN 0.501 nan 8.270 nan 0.000 0.433 427 T N -0.129 114.451 114.554 0.043 0.000 2.788 427 T HA -0.175 4.175 4.350 0.000 0.000 0.268 427 T C 1.919 176.643 174.700 0.039 0.000 1.044 427 T CA 1.176 63.300 62.100 0.041 0.000 1.139 427 T CB -0.487 68.409 68.868 0.048 0.000 0.867 427 T HN 0.401 nan 8.240 nan 0.000 0.454 428 C N 1.402 120.733 119.300 0.052 0.000 2.403 428 C HA -0.083 4.377 4.460 0.000 0.000 0.277 428 C C 2.877 177.882 174.990 0.025 0.000 1.248 428 C CA 0.728 59.771 59.018 0.041 0.000 1.762 428 C CB -0.967 26.806 27.740 0.055 0.000 2.014 428 C HN 0.552 nan 8.230 nan 0.000 0.486 429 R N -0.329 120.181 120.500 0.018 0.000 2.090 429 R HA -0.037 4.303 4.340 0.000 0.000 0.219 429 R C 2.251 178.563 176.300 0.020 0.000 1.100 429 R CA 0.723 56.831 56.100 0.014 0.000 0.991 429 R CB -0.366 29.934 30.300 -0.001 0.000 0.893 429 R HN 0.621 nan 8.270 nan 0.000 0.443 430 Q N 0.656 120.467 119.800 0.018 0.000 2.291 430 Q HA -0.043 4.298 4.340 0.000 0.000 0.206 430 Q C 1.635 177.654 176.000 0.033 0.000 0.976 430 Q CA 0.865 56.681 55.803 0.021 0.000 0.875 430 Q CB 0.112 28.860 28.738 0.016 0.000 0.927 430 Q HN 0.345 nan 8.270 nan 0.000 0.450 431 L N 0.614 121.856 121.223 0.032 0.000 2.591 431 L HA 0.000 4.340 4.340 0.000 0.000 0.228 431 L C 1.115 178.010 176.870 0.041 0.000 1.133 431 L CA -0.184 54.676 54.840 0.033 0.000 0.880 431 L CB -0.068 42.006 42.059 0.025 0.000 1.033 431 L HN 0.164 nan 8.230 nan 0.000 0.450 432 N N 0.965 119.693 118.700 0.046 0.000 2.550 432 N HA -0.044 4.697 4.740 0.000 0.000 0.186 432 N C 1.537 177.086 175.510 0.066 0.000 1.110 432 N CA 0.890 53.974 53.050 0.056 0.000 0.912 432 N CB 0.178 38.699 38.487 0.057 0.000 0.968 432 N HN 0.548 nan 8.380 nan 0.000 0.448 433 I N -2.942 117.670 120.570 0.069 0.000 3.928 433 I HA 0.225 4.395 4.170 0.000 0.000 0.335 433 I C -0.400 175.748 176.117 0.051 0.000 1.325 433 I CA -0.053 61.292 61.300 0.076 0.000 1.107 433 I CB 0.079 38.148 38.000 0.115 0.000 1.014 433 I HN -0.300 nan 8.210 nan 0.000 0.400 434 T N 2.902 117.481 114.554 0.042 0.000 2.771 434 T HA 0.204 4.554 4.350 0.000 0.000 0.281 434 T C -0.198 174.518 174.700 0.026 0.000 0.982 434 T CA -0.394 61.724 62.100 0.029 0.000 0.978 434 T CB 1.478 70.363 68.868 0.027 0.000 0.930 434 T HN 0.298 nan 8.240 nan 0.000 0.447 435 Q N 2.026 121.833 119.800 0.011 0.000 2.330 435 Q HA 0.224 4.564 4.340 0.000 0.000 0.279 435 Q C 1.182 177.196 176.000 0.023 0.000 1.024 435 Q CA 1.298 57.105 55.803 0.007 0.000 0.900 435 Q CB 0.300 29.021 28.738 -0.029 0.000 1.221 435 Q HN 1.055 nan 8.270 nan 0.000 0.396 436 G N 2.656 111.490 108.800 0.057 0.000 2.328 436 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 436 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 436 G C 0.007 174.938 174.900 0.053 0.000 1.014 436 G CA 0.231 45.385 45.100 0.090 0.000 0.620 436 G HN 0.640 nan 8.290 nan 0.000 0.530 437 V N 1.233 121.172 119.914 0.041 0.000 2.498 437 V HA 0.547 4.667 4.120 0.000 0.000 0.279 437 V C 0.207 176.331 176.094 0.051 0.000 1.048 437 V CA -0.062 62.254 62.300 0.027 0.000 0.967 437 V CB 1.505 33.339 31.823 0.017 0.000 0.988 437 V HN 0.412 nan 8.190 nan 0.000 0.473 438 E N 2.510 122.740 120.200 0.050 0.000 2.191 438 E HA 0.471 4.822 4.350 0.000 0.000 0.263 438 E C -0.948 175.601 176.600 -0.085 0.000 0.881 438 E CA -0.369 56.071 56.400 0.066 0.000 0.757 438 E CB 1.891 31.744 29.700 0.256 0.000 1.147 438 E HN 0.658 nan 8.360 nan 0.000 0.414 439 S N 1.415 117.047 115.700 -0.113 0.000 2.585 439 S HA 0.483 4.953 4.470 0.000 0.000 0.277 439 S C -0.433 173.979 174.600 -0.313 0.000 1.241 439 S CA -0.732 57.374 58.200 -0.156 0.000 1.041 439 S CB 1.192 64.365 63.200 -0.046 0.000 0.987 439 S HN 0.249 nan 8.310 nan 0.000 0.512 440 V N 3.345 123.105 119.914 -0.258 0.000 2.525 440 V HA 0.370 4.491 4.120 0.000 0.000 0.299 440 V C -0.743 175.363 176.094 0.020 0.000 1.034 440 V CA -0.800 61.365 62.300 -0.223 0.000 0.863 440 V CB 1.208 32.838 31.823 -0.323 0.000 0.999 440 V HN 0.845 nan 8.190 nan 0.000 0.423 441 F N 5.692 125.619 119.950 -0.038 0.000 2.456 441 F HA 0.583 5.110 4.527 0.000 0.000 0.358 441 F C -0.694 175.163 175.800 0.096 0.000 1.095 441 F CA -0.658 57.355 58.000 0.021 0.000 1.216 441 F CB 0.613 39.609 39.000 -0.006 0.000 1.125 441 F HN 0.447 nan 8.300 nan 0.000 0.549 442 F N 6.347 125.805 119.950 -0.819 0.000 2.500 442 F HA 0.254 4.781 4.527 0.000 0.000 0.349 442 F C -0.521 174.705 175.800 -0.957 0.000 1.127 442 F CA -0.963 56.640 58.000 -0.663 0.000 0.998 442 F CB 0.376 39.189 39.000 -0.311 0.000 1.237 442 F HN 0.447 nan 8.300 nan 0.000 0.439 443 D N 4.065 123.781 120.400 -1.141 0.000 2.425 443 D HA 0.304 4.944 4.640 0.000 0.000 0.247 443 D C 0.679 176.736 176.300 -0.404 0.000 1.147 443 D CA 0.569 54.164 54.000 -0.674 0.000 0.879 443 D CB 1.754 42.398 40.800 -0.260 0.000 1.179 443 D HN 0.623 nan 8.370 nan 0.000 0.456 444 A N 3.462 126.164 122.820 -0.196 0.000 2.238 444 A HA 0.025 4.345 4.320 0.000 0.000 0.210 444 A C 1.335 178.821 177.584 -0.164 0.000 1.179 444 A CA 0.237 52.198 52.037 -0.126 0.000 0.827 444 A CB 0.174 19.125 19.000 -0.083 0.000 0.856 444 A HN 0.533 nan 8.150 nan 0.000 0.488 445 D N 0.321 120.646 120.400 -0.126 0.000 2.262 445 D HA -0.043 4.597 4.640 0.000 0.000 0.212 445 D C 1.842 178.080 176.300 -0.103 0.000 0.964 445 D CA 1.428 55.369 54.000 -0.099 0.000 0.875 445 D CB -0.071 40.703 40.800 -0.044 0.000 0.996 445 D HN 0.741 nan 8.370 nan 0.000 0.497 446 K N -0.041 120.283 120.400 -0.126 0.000 2.367 446 K HA 0.195 4.515 4.320 0.000 0.000 0.194 446 K C 1.383 177.882 176.600 -0.167 0.000 1.027 446 K CA 0.360 56.571 56.287 -0.128 0.000 1.075 446 K CB 0.418 32.848 32.500 -0.116 0.000 0.845 446 K HN 0.070 nan 8.250 nan 0.000 0.529 447 L N -0.263 120.835 121.223 -0.209 0.000 2.902 447 L HA 0.364 4.704 4.340 0.000 0.000 0.254 447 L C 0.619 177.442 176.870 -0.080 0.000 1.115 447 L CA 0.164 54.882 54.840 -0.203 0.000 0.947 447 L CB 1.324 43.133 42.059 -0.417 0.000 1.369 447 L HN 0.459 nan 8.230 nan 0.000 0.538 448 G N -0.913 107.834 108.800 -0.089 0.000 2.498 448 G HA2 -0.176 3.784 3.960 0.000 0.000 0.651 448 G HA3 -0.176 3.784 3.960 0.000 0.000 0.651 448 G C -0.025 174.840 174.900 -0.058 0.000 1.284 448 G CA -0.268 44.783 45.100 -0.082 0.000 0.950 448 G HN 0.061 nan 8.290 nan 0.000 0.511 449 H N 0.166 119.276 119.070 0.067 0.000 2.423 449 H HA -0.006 4.550 4.556 0.000 0.000 0.297 449 H C 1.577 176.951 175.328 0.076 0.000 1.075 449 H CA 1.730 57.816 56.048 0.064 0.000 1.342 449 H CB 0.100 29.887 29.762 0.041 0.000 1.395 449 H HN 0.749 nan 8.280 nan 0.000 0.530 450 D N 1.348 121.872 120.400 0.206 0.000 2.746 450 D HA -0.131 4.509 4.640 0.000 0.000 0.236 450 D C -0.401 175.957 176.300 0.098 0.000 1.129 450 D CA 0.440 54.534 54.000 0.158 0.000 0.691 450 D CB -0.720 40.157 40.800 0.128 0.000 1.077 450 D HN 0.589 nan 8.370 nan 0.000 0.432 451 E N -0.419 119.843 120.200 0.103 0.000 2.324 451 E HA 0.405 4.755 4.350 0.000 0.000 0.271 451 E C 1.454 178.084 176.600 0.051 0.000 1.028 451 E CA 0.195 56.633 56.400 0.063 0.000 0.890 451 E CB 1.323 31.050 29.700 0.045 0.000 1.004 451 E HN 0.444 nan 8.360 nan 0.000 0.431 452 G N 3.048 111.871 108.800 0.038 0.000 2.352 452 G HA2 -0.281 3.679 3.960 0.000 0.000 0.204 452 G HA3 -0.281 3.679 3.960 0.000 0.000 0.204 452 G C -0.129 174.766 174.900 -0.009 0.000 1.004 452 G CA -0.236 44.870 45.100 0.011 0.000 0.648 452 G HN 0.471 nan 8.290 nan 0.000 0.491 453 K N 0.045 120.451 120.400 0.011 0.000 3.619 453 K HA -0.204 4.116 4.320 0.000 0.000 0.275 453 K C 0.399 176.978 176.600 -0.034 0.000 0.993 453 K CA 1.607 57.902 56.287 0.012 0.000 0.787 453 K CB -1.658 30.940 32.500 0.163 0.000 1.431 453 K HN 0.598 nan 8.250 nan 0.000 0.451 454 E N -0.273 119.848 120.200 -0.132 0.000 2.244 454 E HA 0.075 4.425 4.350 0.000 0.000 0.196 454 E C 1.271 177.678 176.600 -0.321 0.000 0.939 454 E CA 0.921 57.159 56.400 -0.269 0.000 0.884 454 E CB 0.051 29.490 29.700 -0.434 0.000 0.850 454 E HN 0.695 nan 8.360 nan 0.000 0.481 455 H N -0.932 118.103 119.070 -0.058 0.000 2.562 455 H HA 0.284 4.840 4.556 0.000 0.000 0.267 455 H C 1.469 176.652 175.328 -0.241 0.000 0.959 455 H CA 0.337 56.371 56.048 -0.022 0.000 1.204 455 H CB 0.427 30.301 29.762 0.187 0.000 1.430 455 H HN -0.120 nan 8.280 nan 0.000 0.545 456 R N 0.219 120.457 120.500 -0.436 0.000 2.193 456 R HA -0.006 4.334 4.340 0.000 0.000 0.213 456 R C 1.332 177.493 176.300 -0.232 0.000 1.055 456 R CA 0.695 56.443 56.100 -0.586 0.000 0.995 456 R CB 0.310 30.230 30.300 -0.634 0.000 0.893 456 R HN 0.188 nan 8.270 nan 0.000 0.459 457 V N -0.054 119.783 119.914 -0.128 0.000 2.599 457 V HA -0.004 4.116 4.120 0.000 0.000 0.245 457 V C 2.231 178.319 176.094 -0.010 0.000 1.046 457 V CA 1.458 63.728 62.300 -0.051 0.000 1.065 457 V CB -0.051 31.778 31.823 0.010 0.000 0.703 457 V HN 0.272 nan 8.190 nan 0.000 0.464 458 A N 0.311 123.129 122.820 -0.003 0.000 1.969 458 A HA -0.002 4.318 4.320 0.000 0.000 0.218 458 A C 2.312 179.944 177.584 0.080 0.000 1.169 458 A CA 1.906 53.967 52.037 0.039 0.000 0.635 458 A CB -0.474 18.557 19.000 0.052 0.000 0.810 458 A HN 0.535 nan 8.150 nan 0.000 0.445 459 A N -0.766 122.114 122.820 0.100 0.000 1.975 459 A HA 0.304 4.624 4.320 0.000 0.000 0.215 459 A C 2.294 179.956 177.584 0.130 0.000 1.170 459 A CA 1.388 53.512 52.037 0.145 0.000 0.656 459 A CB -1.023 18.114 19.000 0.229 0.000 0.821 459 A HN 0.620 nan 8.150 nan 0.000 0.449 460 G N -0.404 108.438 108.800 0.070 0.000 2.408 460 G HA2 -0.072 3.888 3.960 0.000 0.000 0.217 460 G HA3 -0.072 3.888 3.960 0.000 0.000 0.217 460 G C 1.415 176.388 174.900 0.122 0.000 1.150 460 G CA 1.274 46.418 45.100 0.073 0.000 0.776 460 G HN 0.287 nan 8.290 nan 0.000 0.542 461 V N 0.620 120.585 119.914 0.085 0.000 2.548 461 V HA -0.073 4.048 4.120 0.000 0.000 0.249 461 V C 2.588 178.734 176.094 0.086 0.000 1.055 461 V CA 1.967 64.314 62.300 0.077 0.000 1.065 461 V CB 0.025 31.875 31.823 0.044 0.000 0.681 461 V HN 0.419 nan 8.190 nan 0.000 0.462 462 E N 0.345 120.607 120.200 0.102 0.000 2.110 462 E HA -0.230 4.120 4.350 0.000 0.000 0.193 462 E C 1.858 178.524 176.600 0.110 0.000 0.988 462 E CA 1.442 57.898 56.400 0.093 0.000 0.804 462 E CB -0.397 29.368 29.700 0.108 0.000 0.745 462 E HN 0.540 nan 8.360 nan 0.000 0.458 463 F N 0.158 120.120 119.950 0.020 0.000 2.206 463 F HA 0.064 4.591 4.527 0.000 0.000 0.298 463 F C 2.027 177.814 175.800 -0.020 0.000 1.090 463 F CA 1.374 59.382 58.000 0.012 0.000 1.323 463 F CB -0.411 38.617 39.000 0.046 0.000 1.028 463 F HN 0.117 nan 8.300 nan 0.000 0.492 464 A N 0.028 122.923 122.820 0.126 0.000 1.968 464 A HA -0.103 4.217 4.320 0.000 0.000 0.217 464 A C 2.254 179.766 177.584 -0.120 0.000 1.169 464 A CA 1.099 53.177 52.037 0.069 0.000 0.638 464 A CB -0.463 18.665 19.000 0.212 0.000 0.812 464 A HN 0.215 nan 8.150 nan 0.000 0.446 465 K N 0.614 120.968 120.400 -0.077 0.000 2.057 465 K HA -0.106 4.214 4.320 0.000 0.000 0.206 465 K C 2.450 178.945 176.600 -0.175 0.000 1.050 465 K CA 1.601 57.830 56.287 -0.096 0.000 0.935 465 K CB -0.458 32.016 32.500 -0.043 0.000 0.715 465 K HN 0.676 nan 8.250 nan 0.000 0.439 466 S N 1.000 116.567 115.700 -0.222 0.000 2.368 466 S HA -0.049 4.421 4.470 0.000 0.000 0.224 466 S C 1.728 176.104 174.600 -0.373 0.000 1.029 466 S CA 0.822 58.867 58.200 -0.259 0.000 0.988 466 S CB -0.032 63.018 63.200 -0.250 0.000 0.838 466 S HN 0.070 nan 8.310 nan 0.000 0.462 467 K N 1.063 121.099 120.400 -0.607 0.000 2.459 467 K HA 0.185 4.505 4.320 0.000 0.000 0.193 467 K C 1.323 177.497 176.600 -0.710 0.000 1.030 467 K CA 0.663 56.486 56.287 -0.774 0.000 1.026 467 K CB -0.419 31.335 32.500 -1.242 0.000 0.809 467 K HN 0.673 nan 8.250 nan 0.000 0.504 468 G N 1.281 109.789 108.800 -0.486 0.000 2.137 468 G HA2 -0.277 3.683 3.960 0.000 0.000 0.237 468 G HA3 -0.277 3.683 3.960 0.000 0.000 0.237 468 G C 0.466 175.299 174.900 -0.112 0.000 1.002 468 G CA 0.259 45.215 45.100 -0.241 0.000 0.702 468 G HN 0.202 nan 8.290 nan 0.000 0.515 469 Y N -0.284 119.978 120.300 -0.063 0.000 2.220 469 Y HA 0.254 4.805 4.550 0.000 0.000 0.291 469 Y C 1.948 177.822 175.900 -0.044 0.000 1.129 469 Y CA 0.637 58.703 58.100 -0.058 0.000 1.161 469 Y CB -0.471 37.936 38.460 -0.089 0.000 0.997 469 Y HN 0.664 nan 8.280 nan 0.000 0.522 470 V N -1.193 118.779 119.914 0.096 0.000 2.459 470 V HA 0.532 4.652 4.120 0.000 0.000 0.295 470 V C -0.358 175.737 176.094 0.001 0.000 1.029 470 V CA -1.273 61.051 62.300 0.041 0.000 0.874 470 V CB 1.715 33.558 31.823 0.034 0.000 0.985 470 V HN -0.020 nan 8.190 nan 0.000 0.438 471 Q N 2.480 122.276 119.800 -0.006 0.000 3.038 471 Q HA 0.464 4.804 4.340 0.000 0.000 0.231 471 Q C 0.185 176.167 176.000 -0.030 0.000 1.160 471 Q CA 0.270 56.061 55.803 -0.020 0.000 0.391 471 Q CB 0.122 28.850 28.738 -0.016 0.000 5.612 471 Q HN 0.907 nan 8.270 nan 0.000 0.328 472 T N 0.201 114.733 114.554 -0.036 0.000 3.155 472 T HA 0.573 4.924 4.350 0.000 0.000 0.384 472 T C -0.099 174.562 174.700 -0.065 0.000 1.351 472 T CA 0.017 62.090 62.100 -0.045 0.000 1.198 472 T CB 0.436 69.282 68.868 -0.035 0.000 1.106 472 T HN 0.725 nan 8.240 nan 0.000 0.564 473 G N 2.091 110.834 108.800 -0.096 0.000 2.174 473 G HA2 -0.101 3.859 3.960 0.000 0.000 0.140 473 G HA3 -0.101 3.859 3.960 0.000 0.000 0.140 473 G C -0.635 174.122 174.900 -0.238 0.000 1.031 473 G CA -0.812 44.194 45.100 -0.156 0.000 0.728 473 G HN 0.533 nan 8.290 nan 0.000 0.496 474 D N 0.302 120.598 120.400 -0.174 0.000 2.175 474 D HA 0.533 5.173 4.640 0.000 0.000 0.248 474 D C 0.318 176.514 176.300 -0.172 0.000 1.047 474 D CA -0.121 53.788 54.000 -0.152 0.000 0.883 474 D CB 0.773 41.553 40.800 -0.033 0.000 1.180 474 D HN 0.181 nan 8.370 nan 0.000 0.438 475 Y N 0.134 120.428 120.300 -0.010 0.000 2.379 475 Y HA 0.261 4.812 4.550 0.000 0.000 0.337 475 Y C 0.765 176.652 175.900 -0.022 0.000 1.238 475 Y CA -0.268 57.823 58.100 -0.015 0.000 1.405 475 Y CB 0.814 39.263 38.460 -0.019 0.000 1.310 475 Y HN 0.219 nan 8.280 nan 0.000 0.569 476 C N 2.599 121.987 119.300 0.147 0.000 2.642 476 C HA 0.630 5.090 4.460 0.000 0.000 0.344 476 C C -1.135 173.886 174.990 0.052 0.000 1.110 476 C CA -0.813 58.244 59.018 0.065 0.000 1.298 476 C CB -0.063 27.701 27.740 0.040 0.000 1.827 476 C HN 0.605 nan 8.230 nan 0.000 0.467 477 V N 6.975 126.896 119.914 0.011 0.000 2.368 477 V HA 0.391 4.512 4.120 0.000 0.000 0.266 477 V C 0.216 176.305 176.094 -0.008 0.000 1.045 477 V CA -0.121 62.179 62.300 -0.000 0.000 0.899 477 V CB 1.031 32.834 31.823 -0.034 0.000 1.006 477 V HN 0.702 nan 8.190 nan 0.000 0.470 478 V N 6.532 126.454 119.914 0.013 0.000 2.532 478 V HA 0.525 4.645 4.120 0.000 0.000 0.295 478 V C -0.035 176.040 176.094 -0.032 0.000 1.041 478 V CA -0.596 61.693 62.300 -0.019 0.000 0.926 478 V CB 2.051 33.893 31.823 0.031 0.000 0.992 478 V HN 0.640 nan 8.190 nan 0.000 0.457 479 I N 3.624 124.102 120.570 -0.155 0.000 2.389 479 I HA 0.519 4.689 4.170 0.000 0.000 0.288 479 I C -0.449 175.481 176.117 -0.311 0.000 0.999 479 I CA -0.276 60.947 61.300 -0.128 0.000 1.129 479 I CB 1.295 39.254 38.000 -0.069 0.000 1.288 479 I HN 0.719 nan 8.210 nan 0.000 0.444 480 H N 3.505 122.572 119.070 -0.005 0.000 2.812 480 H HA 0.834 5.391 4.556 0.000 0.000 0.355 480 H C 0.546 175.869 175.328 -0.008 0.000 1.207 480 H CA 0.372 56.413 56.048 -0.011 0.000 1.217 480 H CB 1.925 31.680 29.762 -0.011 0.000 1.874 480 H HN 0.696 nan 8.280 nan 0.000 0.581 481 A N 0.402 123.281 122.820 0.098 0.000 1.961 481 A HA -0.301 4.019 4.320 0.000 0.000 0.208 481 A C 0.972 178.590 177.584 0.056 0.000 0.616 481 A CA 1.651 53.747 52.037 0.097 0.000 1.330 481 A CB -2.593 16.516 19.000 0.182 0.000 1.360 481 A HN 1.066 nan 8.150 nan 0.000 0.699 482 D N -0.919 119.525 120.400 0.074 0.000 3.470 482 D HA -0.295 4.345 4.640 0.000 0.000 0.161 482 D C 0.548 176.879 176.300 0.052 0.000 1.030 482 D CA 2.697 56.703 54.000 0.010 0.000 0.977 482 D CB -1.122 39.654 40.800 -0.041 0.000 0.484 482 D HN 1.879 nan 8.370 nan 0.000 0.467 483 H N -0.952 118.082 119.070 -0.061 0.000 3.007 483 H HA 0.467 5.024 4.556 0.000 0.000 0.251 483 H C 0.862 176.163 175.328 -0.045 0.000 1.188 483 H CA 0.043 56.060 56.048 -0.052 0.000 1.017 483 H CB 0.164 29.891 29.762 -0.058 0.000 1.805 483 H HN 0.585 nan 8.280 nan 0.000 0.659 484 K N 0.808 121.037 120.400 -0.285 0.000 2.703 484 K HA 0.188 4.509 4.320 0.000 0.000 0.196 484 K C -0.295 176.206 176.600 -0.164 0.000 1.457 484 K CA 0.334 56.477 56.287 -0.240 0.000 1.115 484 K CB 1.243 33.540 32.500 -0.338 0.000 1.661 484 K HN 0.000 nan 8.250 nan 0.000 0.552 485 V N 4.314 124.120 119.914 -0.180 0.000 2.488 485 V HA 0.209 4.329 4.120 0.000 0.000 0.277 485 V C -0.167 175.826 176.094 -0.168 0.000 1.046 485 V CA -0.135 62.048 62.300 -0.194 0.000 0.986 485 V CB 1.070 32.733 31.823 -0.267 0.000 0.989 485 V HN 0.144 nan 8.190 nan 0.000 0.475 486 K N 3.180 123.490 120.400 -0.149 0.000 2.244 486 K HA 0.704 5.025 4.320 0.000 0.000 0.260 486 K C 0.749 177.280 176.600 -0.114 0.000 0.951 486 K CA 0.366 56.590 56.287 -0.104 0.000 0.826 486 K CB 1.807 34.269 32.500 -0.063 0.000 1.108 486 K HN 0.910 nan 8.250 nan 0.000 0.433 487 G N 2.717 111.475 108.800 -0.070 0.000 3.246 487 G HA2 -0.202 3.758 3.960 0.000 0.000 0.196 487 G HA3 -0.202 3.758 3.960 0.000 0.000 0.196 487 G C -1.053 173.896 174.900 0.083 0.000 2.019 487 G CA -0.055 45.048 45.100 0.004 0.000 1.385 487 G HN 0.558 nan 8.290 nan 0.000 0.484 488 Y N 0.074 120.378 120.300 0.007 0.000 2.570 488 Y HA 0.883 5.433 4.550 0.000 0.000 0.345 488 Y C 0.139 176.045 175.900 0.009 0.000 1.014 488 Y CA -1.310 56.795 58.100 0.010 0.000 1.063 488 Y CB 1.199 39.667 38.460 0.014 0.000 1.272 488 Y HN 0.961 nan 8.280 nan 0.000 0.477 489 A N 1.930 124.866 122.820 0.193 0.000 2.440 489 A HA 0.353 4.673 4.320 0.000 0.000 0.251 489 A C -0.025 177.662 177.584 0.171 0.000 1.089 489 A CA -0.032 52.070 52.037 0.109 0.000 0.779 489 A CB -0.721 18.324 19.000 0.076 0.000 1.022 489 A HN 1.054 nan 8.150 nan 0.000 0.492 490 N N 0.598 119.347 118.700 0.082 0.000 2.471 490 N HA 0.215 4.955 4.740 0.000 0.000 0.270 490 N C -0.710 174.837 175.510 0.062 0.000 1.490 490 N CA -0.370 52.736 53.050 0.093 0.000 0.850 490 N CB 0.428 38.943 38.487 0.046 0.000 1.411 490 N HN 0.663 nan 8.380 nan 0.000 0.488 491 Q N 1.240 121.087 119.800 0.078 0.000 2.281 491 Q HA 0.255 4.595 4.340 0.000 0.000 0.263 491 Q C -1.657 174.403 176.000 0.100 0.000 0.989 491 Q CA -0.548 55.305 55.803 0.082 0.000 0.852 491 Q CB 1.863 30.654 28.738 0.088 0.000 1.337 491 Q HN 0.353 nan 8.270 nan 0.000 0.418 492 T N 1.348 115.944 114.554 0.070 0.000 2.855 492 T HA 0.831 5.181 4.350 0.000 0.000 0.281 492 T C -0.560 174.179 174.700 0.065 0.000 1.007 492 T CA -0.899 61.239 62.100 0.063 0.000 1.009 492 T CB 1.261 70.146 68.868 0.028 0.000 0.983 492 T HN 0.715 nan 8.240 nan 0.000 0.455 493 R N 2.015 122.560 120.500 0.075 0.000 2.522 493 R HA 0.557 4.897 4.340 0.000 0.000 0.283 493 R C -1.460 174.876 176.300 0.060 0.000 1.074 493 R CA -0.917 55.222 56.100 0.065 0.000 0.925 493 R CB 1.126 31.471 30.300 0.074 0.000 1.205 493 R HN 0.625 nan 8.270 nan 0.000 0.436 494 I N 4.774 125.376 120.570 0.055 0.000 2.315 494 I HA 0.281 4.451 4.170 0.000 0.000 0.291 494 I C -0.483 175.703 176.117 0.114 0.000 1.006 494 I CA -0.983 60.366 61.300 0.081 0.000 1.265 494 I CB 1.090 39.124 38.000 0.057 0.000 1.387 494 I HN 0.515 nan 8.210 nan 0.000 0.475 495 L N 5.340 126.633 121.223 0.117 0.000 2.388 495 L HA 0.682 5.022 4.340 0.000 0.000 0.264 495 L C -0.780 176.119 176.870 0.048 0.000 0.998 495 L CA -0.862 54.027 54.840 0.081 0.000 0.817 495 L CB 1.172 43.258 42.059 0.046 0.000 1.338 495 L HN 0.334 nan 8.230 nan 0.000 0.414 496 L N 2.201 123.413 121.223 -0.018 0.000 2.436 496 L HA 0.697 5.037 4.340 0.000 0.000 0.265 496 L C 0.023 176.850 176.870 -0.073 0.000 1.168 496 L CA -0.001 54.766 54.840 -0.122 0.000 0.815 496 L CB 1.534 43.500 42.059 -0.156 0.000 1.109 496 L HN 0.713 nan 8.230 nan 0.000 0.462 497 V N 0.376 120.238 119.914 -0.087 0.000 2.732 497 V HA 0.645 4.765 4.120 0.000 0.000 0.310 497 V C -0.209 175.855 176.094 -0.049 0.000 1.053 497 V CA -0.726 61.544 62.300 -0.049 0.000 0.957 497 V CB 1.526 33.329 31.823 -0.033 0.000 1.018 497 V HN 0.858 nan 8.190 nan 0.000 0.452 498 E N 0.000 120.181 120.200 -0.031 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.383 56.400 -0.027 0.000 0.976 498 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440